Table 3 Overview of the prediction accuracy of the Small Dataset (242 Residues) I. The table shows the RMSD values for each of the residues from the whole dataset and the dataset following removal of non-physical values and of all outliers outside of a range of 3, 5, 7 and 10 pH units. Figures marked in bold indicate significant results (P = 0.05).

ARG

*

*

*

*

*

*

*

*

*

*

*

*

ASP

2.078

1.787

2.079

2.077

1.691

1.781

3.774

1.582

2.142

1.912

1.53

1.267

CYS

*

*

*

*

*

*

*

*

*

*

GLU

1.641

1.416

1.603

1.603

1.294

1.047

3.041

1.474

1.71

1.71

1.334

1.051

HIS

2.786

1.689

1.689

1.689

1.347

1.118

2.736

1.809

1.81

1.81

1.488

1.402

LYS

1.291

1.29

1.291

1.291

1.291

1.291

1.278

1.278

1.278

1.278

1.278

1.278

TYR

2.06

1.297

1.297

1.297

1.933

0.766

2.368

1.262

1.262

1.262

1.871

0.792

MCCE COMPLETE

TRUE

WITHIN10

WITHIN7

WITHIN5

WITHIN3

UHBD COMPLETE

TRUE

WITHIN10

WITHIN7

WITHIN5

WITHIN3

ARG

*

*

*

*

*

*

*

*

*

*

*

*

ASP

1.915

1.735

1.921

1.731

1.319

1.419

0.95

0.824

0.838

0.842

0.89

0.641

CYS

*

*

*

*

*

*

*

*

*

*

GLU

1.575

1.185

1.237

1.237

1.188

0.893

0.508

0.478

0.493

0.493

0.442

0.395

HIS

1.985

1.584

1.584

1.584

1.056

1.593

0.634

0.453

0.453

0.453

0.494

0.428

LYS

1.152

1.152

1.152

1.152

1.152

1.152

0.412

0.412

0.412

0.412

0.412

0.412

TYR

6.027

1.373

1.373

1.373

1.456

1.419

0.687

0.582

0.582

0.582

0.61

0.631

PROPKA COMPLETE

TRUE

WITHIN10

WITHIN7

WITHIN5

WITHIN3

ARG

*

*

*

*

*

*

ASP

1.827

1.826

1.806

1.809

0.879

0.745

CYS

*

*

*

*

*

GLU

0.987

0.773

0.959

0.959

0.781

0.632

HIS

2.235

2.11

2.11

2.11

1.724

2.172

LYS

0.394

0.394

0.394

0.394

0.394

0.394

TYR

1.533

0.992

0.991

0.991

0.572

1.011