Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.49 G 0.26 D 0.08 C 0.06 Y 0.04 K 0.02 I 0.01 C Shift Assignments>> CA :: 43.752 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.008 HA3 :: 3.911 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.T2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.89 C 0.1 C Shift Assignments>> CA :: 61.495 CB :: 70.521 CG2 :: 20.795 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.575 HA :: 4.405 HB :: 4.045 HG21 :: 1.101 HG22 :: 1.101 HG23 :: 1.101 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.72 C 0.18 D 0.03 Y 0.02 E 0.01 C Shift Assignments>> CA :: 50.550 CB :: 37.177 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.143 HA :: 5.262 HB2 :: 2.478 HB3 :: 2.985 HD21 :: 7.030 HD22 :: 7.420 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.E4 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> I 0.51 C 0.35 E 0.11 K 0.01 C Shift Assignments>> CA :: 60.432 CB :: 27.878 CG :: 37.285 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.480 HA :: 3.683 HB2 :: 1.170(S) HB3 :: 1.170(S) HG2 :: 2.191 HG3 :: 2.654 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.33 C 0.32 E 0.19 K 0.06 Y 0.05 D 0.01 C Shift Assignments>> CA :: 53.331 CB :: 36.002 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.960 HA :: 4.106 HB2 :: 3.009 HB3 :: 3.220 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.47 C 0.34 A 0.17 C Shift Assignments>> CA :: 55.703 CB :: 41.047 CG :: 26.179 CD1 :: 25.193 CD2 :: 21.165 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.048 HA :: 4.118 HB2 :: 1.551 HB3 :: 1.669 HG :: 1.521 HD11 :: 1.009 HD12 :: 1.009 HD13 :: 1.009 HD21 :: 0.805 HD22 :: 0.805 HD23 :: 0.805 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.38 N 0.33 L 0.15 C 0.06 Y 0.04 K 0.02 C Shift Assignments>> CA :: 52.216 CB :: 40.633 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.126 HA :: 4.808 HB2 :: 2.427 HB3 :: 2.772 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.N8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.26 A 0.21 D 0.19 L 0.11 H 0.06 C 0.05 K 0.04 E 0.02 Y 0.02 C Shift Assignments>> CA :: 53.784 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.264 HA :: 4.355 HB2 :: 2.495 HB3 :: 2.990 HD21 :: 6.890 HD22 :: 7.807 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.N9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.35 N 0.26 L 0.16 Y 0.11 C 0.08 K 0.01 C Shift Assignments>> CA :: 54.201 CB :: 40.118 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.813 HA :: 4.782 HB2 :: 2.399 HB3 :: 3.247 HD21 :: 6.666 HD22 :: 7.097 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.88 L 0.08 C 0.03 C Shift Assignments>> CA :: 45.633 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.911 HA2 :: 3.424 HA3 :: 3.908 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.72 L 0.2 C 0.04 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.781 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.404 HA2 :: 4.213 HA3 :: 3.774 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.39 C 0.38 H 0.11 E 0.04 V 0.03 Y 0.01 C Shift Assignments>> CA :: 56.269 CB :: 33.663 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.208 HA :: 4.842 HB2 :: 2.718 HB3 :: 3.481 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 60.590 CB :: 62.505 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.300 HA :: 4.176 HB2 :: 3.748 HB3 :: 3.748 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.H14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.37 H 0.37 K 0.13 E 0.1 C Shift Assignments>> CA :: 52.075 CB :: 29.945 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.991 HA :: 4.914 HB2 :: 3.312 HB3 :: 3.479 HD2 :: 7.276 HE1 :: 8.449 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.67 C 0.32 C Shift Assignments>> CA :: 62.506 CB :: 33.468 CG1 :: 21.076 CG2 :: 22.463 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.841 HA :: 4.239 HB :: 1.989 HG11 :: 0.862 HG12 :: 0.862 HG13 :: 0.862 HG21 :: 0.842 HG22 :: 0.842 HG23 :: 0.842 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.25 N 0.23 C 0.23 D 0.09 E 0.09 I 0.04 L 0.03 C Shift Assignments>> CA :: 55.676 CB :: 38.073 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.134 HA :: 5.382 HB2 :: 2.506 HB3 :: 2.777 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.38 N 0.35 L 0.14 C 0.06 Y 0.03 K 0.02 C Shift Assignments>> CA :: 51.736 CB :: 40.682 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.784 HA :: 5.213 HB2 :: 2.425 HB3 :: 3.047 HD21 :: 6.906 HD22 :: 8.655 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.3 L 0.24 Y 0.13 K 0.13 C 0.08 N 0.08 I 0.01 C Shift Assignments>> CA :: 55.439 CB :: 40.946 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.954 HA :: 4.675 HB2 :: 2.406 HB3 :: 2.800 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.51 G 0.48 C Shift Assignments>> CB :: 44.670 CG :: 26.756 CD1 :: 25.219 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.818 HA :: 4.792 HB2 :: 1.292 HB3 :: 1.435 HG :: 1.573 HD11 :: 0.854 HD12 :: 0.854 HD13 :: 0.854 HD21 :: 0.715 HD22 :: 0.715 HD23 :: 0.715 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.53 K 0.46 C Shift Assignments>> CA :: 60.201 CB :: 31.527 CG :: 24.833 CD :: 28.712 CE :: 41.680 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.846 HA :: 3.978 HB2 :: 1.856 HB3 :: 1.918 HG2 :: 1.431 HG3 :: 1.565 HD2 :: 1.737 HD3 :: 1.737 HE2 :: 3.023 HE3 :: 3.023 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.I21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.55 C 0.44 C Shift Assignments>> CA :: 60.170 CB :: 37.157 CG1 :: 26.622 CG2 :: 16.648 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.010 HA :: 4.278 HB :: 1.861 HG12 :: 1.468 HG13 :: 1.134 HG21 :: 0.871 HG22 :: 0.871 HG23 :: 0.871 HD11 :: 0.886 HD12 :: 0.886 HD13 :: 0.886 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.G22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.75 L 0.17 C 0.04 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.887 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.695 HA2 :: 3.862 HA3 :: 4.377 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.Y23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.41 C 0.3 I 0.08 Y 0.05 K 0.04 V 0.04 N 0.04 C Shift Assignments>> CB :: 35.781 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.502 HA :: 4.954 HB2 :: 2.952 HB3 :: 3.744 HD1 :: 6.828 HD2 :: 6.828 HE1 :: 6.866 HE2 :: 6.866 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.76 E 0.23 C Shift Assignments>> CA :: 53.835 CB :: 32.723 CG :: 35.252 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.253 HA :: 4.706 HB2 :: 1.958 HB3 :: 1.958 HG2 :: 2.209 HG3 :: 2.450 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.73 C 0.1 D 0.1 Y 0.03 L 0.01 C Shift Assignments>> CA :: 51.053 CB :: 38.286 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.838 HA :: 5.767 HB2 :: 2.712 HB3 :: 4.017 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.41 G 0.26 C 0.2 A 0.1 C Shift Assignments>> CA :: 53.558 CB :: 43.999 CG :: 27.102 CD1 :: 22.731 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.213 HA :: 4.742 HB2 :: 1.620 HB3 :: 1.620 HG :: 1.481 HD11 :: 0.885 HD12 :: 0.885 HD13 :: 0.885 HD21 :: 0.885 HD22 :: 0.885 HD23 :: 0.885 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) 1.NH227 Overall Status: Residue type NH2 not supported. 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 25 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 26 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 26 #Suspicious: 0 C Shift Results: #Consistent: 62 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 156 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E4 HB2 = 1.170(S), Expected = 2.02, Std = 0.2100, ChiSquare = 5.1741e-05 1.E4 HB3 = 1.170(S), Expected = 1.99, Std = 0.2300, ChiSquare = 3.6355e-04