Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.DPN1 Overall Status: Residue type DPN not supported. 1.P2 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.99 C Shift Assignments>> C :: 171.381(S) CA :: 59.782 CB :: 29.700 CG :: 24.226 CD :: 47.209 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.244 HB2 :: 1.687 HB3 :: 1.767 HG2 :: 1.417 HG3 :: 1.686 HD2 :: 2.697 HD3 :: 3.469 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.69 G 0.3 C Shift Assignments>> C :: 170.244 CA :: 50.704 CB :: 28.575 CG :: 25.107 CD :: 41.077 CZ :: 157.180 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.144 HA :: 4.410 HB2 :: 1.519 HB3 :: 1.707 HG2 :: 1.546 HG3 :: 1.546 HD2 :: 3.090 HD3 :: 3.090 HE :: 7.584 HH11 :: 6.943 HH12 :: 6.943 HH21 :: 7.337 HH22 :: 7.337 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.815 NE :: 84.8 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.99 C Shift Assignments>> C :: 172.583 CA :: 60.161 CB :: 29.598 CG :: 25.011 CD :: 47.266 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.294 HB2 :: 1.839 HB3 :: 2.051 HG2 :: 1.810 HG3 :: 1.942 HD2 :: 3.522 HD3 :: 3.614 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 R 0.21 D 0.14 F 0.1 Y 0.06 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 169.707 CA :: 42.518 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.254 HA2 :: 3.688 HA3 :: 3.754 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.782 Ave N Shift Values>> N :: 109.67(3.87) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 R 0.2 D 0.14 F 0.1 Y 0.06 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 169.687 CA :: 42.479 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.032 HA2 :: 3.743 HA3 :: 3.743 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.887 Ave N Shift Values>> N :: 109.67(3.87) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 D 0.16 R 0.16 F 0.11 Y 0.07 I 0.02 N 0.01 G 0.01 HN Overlap>> 1.G8 1.G8 C Shift Assignments>> C :: 169.557 CA :: 42.353 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.152 HA2 :: 3.740 HA3 :: 3.740 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.575 Ave N Shift Values>> N :: 109.67(3.87) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 D 0.16 R 0.14 F 0.11 Y 0.07 I 0.03 N 0.01 G 0.01 HN Overlap>> 1.G7 1.G7 C Shift Assignments>> C :: 169.182 CA :: 42.317 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.099 HA2 :: 3.757 HA3 :: 3.757 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.486 Ave N Shift Values>> N :: 109.67(3.87) 1.N9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.86 G 0.12 C Shift Assignments>> C :: 171.809 CA :: 50.229 CB :: 37.594 CG :: 172.106(S) 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 :: 8.166 HA :: 4.550 HB2 :: 2.461 HB3 :: 2.566 HD21 :: 6.939 HD22 :: 7.429 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) N Shift Assignments>> N :: 116.951 ND2 :: 110.506 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 R 0.28 D 0.12 F 0.09 Y 0.05 G 0.02 I 0.02 C Shift Assignments>> C :: 169.193 CA :: 42.705 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.148 HA2 :: 3.628 HA3 :: 3.714 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.863 Ave N Shift Values>> N :: 109.67(3.87) 1.D11 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 G 0.42 C Shift Assignments>> C :: 170.820 CA :: 49.938 CB :: 36.304 CG :: 172.180(S) 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 :: 8.111 HA :: 4.547 HB2 :: 2.437 HB3 :: 2.656 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) N Shift Assignments>> N :: 116.549 Ave N Shift Values>> N :: 120.65(3.86) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 171.056 CA :: 54.338 CB :: 37.707 CG :: 138.045 CD1 :: 129.760 CD2 :: 129.760 CE1 :: 128.490 CE2 :: 128.490 CZ :: 126.727 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.794 HA :: 4.462 HB2 :: 2.809 HB3 :: 3.013 HD1 :: 7.201 HD2 :: 7.201 HE1 :: 7.239 HE2 :: 7.239 HZ :: 7.173 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 115.875 Ave N Shift Values>> N :: 120.45(4.18) 1.E13 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.97 G 0.02 C Shift Assignments>> C :: 171.283 CA :: 52.285 CB :: 27.927 CG :: 30.635(S) CD :: 174.506(S) 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 :: 8.055 HA :: 4.264 HB2 :: 1.742 HB3 :: 1.884 HG2 :: 2.243 HG3 :: 2.243 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) N Shift Assignments>> N :: 117.180 Ave N Shift Values>> N :: 120.67(3.48) 1.E14 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.93 G 0.06 C Shift Assignments>> C :: 171.328 CA :: 51.990 CB :: 28.029 CG :: 30.714(S) CD :: 174.447(S) 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 :: 7.963 HA :: 4.301 HB2 :: 1.703 HB3 :: 1.842 HG2 :: 2.172 HG3 :: 2.236 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) N Shift Assignments>> N :: 117.794 Ave N Shift Values>> N :: 120.67(3.48) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 170.456 CA :: 55.082 CB :: 36.633 CG1 :: 24.688 CG2 :: 15.352 CD1 :: 11.192 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 :: 8.069 HA :: 4.313 HB :: 1.736 HG12 :: 1.060 HG13 :: 1.509 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 HD11 :: 0.802 HD12 :: 0.802 HD13 :: 0.802 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) N Shift Assignments>> N :: 119.358 Ave N Shift Values>> N :: 121.46(4.28) 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.98 L 0.01 C Shift Assignments>> C :: 172.145 CA :: 59.661 CB :: 29.493 CG :: 24.951 CD :: 47.692 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.346 HB2 :: 1.798 HB3 :: 2.002 HG2 :: 1.895 HG3 :: 1.895 HD2 :: 3.539 HD3 :: 3.735 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E17 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.99 C Shift Assignments>> C :: 171.493 CA :: 52.629 CB :: 27.507 CG :: 30.578(S) CD :: 174.523(S) 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 :: 8.074 HA :: 4.178 HB2 :: 1.738 HB3 :: 1.874 HG2 :: 2.243 HG3 :: 2.293 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) N Shift Assignments>> N :: 117.504 Ave N Shift Values>> N :: 120.67(3.48) 1.E18 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.92 G 0.07 C Shift Assignments>> C :: 171.086 CA :: 52.196 CB :: 27.982 CG :: 30.301(S) CD :: 174.489(S) 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 :: 7.807 HA :: 4.205 HB2 :: 1.691 HB3 :: 1.831 HG2 :: 2.164 HG3 :: 2.164 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) N Shift Assignments>> N :: 116.348 Ave N Shift Values>> N :: 120.67(3.48) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 171.462 CA :: 54.253 CB :: 36.877 CG :: 128.111 CD1 :: 130.484 CD2 :: 130.484 CE1 :: 115.309 CE2 :: 115.309 CZ :: 156.202 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 :: 7.925 HA :: 4.444 HB2 :: 2.665 HB3 :: 2.917 HD1 :: 7.014 HD2 :: 7.014 HE1 :: 6.621 HE2 :: 6.621 HH :: 9.135 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) N Shift Assignments>> N :: 117.236 Ave N Shift Values>> N :: 120.52(4.2) 1.L20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 G 0.01 C Shift Assignments>> C :: 174.328 CA :: 50.647 CB :: 40.450 CG :: 24.640 CD1 :: 21.730 CD2 :: 23.344 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 :: 8.102 HA :: 4.223 HB2 :: 1.498 HB3 :: 1.541 HG :: 1.629 HD11 :: 0.829 HD12 :: 0.829 HD13 :: 0.829 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) N Shift Assignments>> N :: 118.453 Ave N Shift Values>> N :: 121.86(3.9) ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 5 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 5 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 19 #Suspicious: 0 C Shift Results: #Consistent: 78 #Duplicate: 0 #Unknown: 0 #Suspicious: 11 #Anomalous: 0 H Shift Results: #Consistent: 123 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 18 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P2 Typing: Mistyped 1.P2 C = 171.381(S), Expected = 176.75, Std = 1.5100, ChiSquare = 3.7708e-04 1.N9 CG = 172.106(S), Expected = 176.76, Std = 1.3800, ChiSquare = 7.4499e-04 1.D11 CG = 172.180(S), Expected = 179.17, Std = 1.7900, ChiSquare = 9.4215e-05 1.E13 Typing: Mistyped 1.E13 CG = 30.635(S), Expected = 36.11, Std = 1.1900, ChiSquare = 4.2079e-06 1.E13 CD = 174.506(S), Expected = 182.40, Std = 1.7800, ChiSquare = 9.2144e-06 1.E14 Typing: Mistyped 1.E14 CG = 30.714(S), Expected = 36.11, Std = 1.1900, ChiSquare = 5.7753e-06 1.E14 CD = 174.447(S), Expected = 182.40, Std = 1.7800, ChiSquare = 7.8963e-06 1.E17 Typing: Mistyped 1.E17 CG = 30.578(S), Expected = 36.11, Std = 1.1900, ChiSquare = 3.3397e-06 1.E17 CD = 174.523(S), Expected = 182.40, Std = 1.7800, ChiSquare = 9.6317e-06 1.E18 Typing: Mistyped 1.E18 CG = 30.301(S), Expected = 36.11, Std = 1.1900, ChiSquare = 1.0528e-06 1.E18 CD = 174.489(S), Expected = 182.40, Std = 1.7800, ChiSquare = 8.8145e-06