Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.CHR1 Overall Status: Residue type CHR not supported. 1.S2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.70(D) CA :: 60.20(D) CB :: 61.90(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.91(D) HA :: 4.22(D) HB2 :: 4.06(D) HB3 :: 4.06(D) 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) N Shift Assignments>> N :: 118.61(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R3 Overall: Anomalous Typing: Suspicious SRO: Consistent C Shifts: Anomalous H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.99 C Shift Assignments>> C :: 177.60(D) CA :: 55.70(D) CB :: 29.80(D) CG :: 26.50(D) CD :: 41.70(D) CZ :: 180.80(A) 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 :: 8.18(D) HA :: 4.26(D) HB2 :: 1.81(D) HB3 :: 1.81(D) HG2 :: 0.92(D) HG3 :: 0.66(D) HD2 :: 2.58(D) HD3 :: 2.19(S) HE :: 6.55(D) 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 :: 117.63(D) NE :: 83.93(D) 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.S4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.20(D) CA :: 59.60(D) CB :: 61.50(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.12(D) HA :: 4.05(D) HB2 :: 3.91(D) HB3 :: 3.91(D) 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) N Shift Assignments>> N :: 114.04(D) Ave N Shift Values>> N :: 116.28(3.52) 1.OHO5 Overall Status: Residue type OHO not supported. 1.K6 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Unknown N Shifts: Anomalous PRTL>> C 0.66 K 0.26 R 0.04 A 0.02 C Shift Assignments>> CA :: 55.90(D) CB :: 31.10(D) CG :: 23.30(D) CD :: 28.20(D) CE :: 40.60(D) 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 :: 8.73(D) HA :: 4.09(D) HB2 :: 1.89(D) HB3 :: 1.81(D) HG2 :: 1.30(D) HG3 :: 1.30(D) HD2 :: 1.65(D) HD3 :: 1.59(D) HE2 :: 3.48(D) HE3 :: 3.03(D) HZ1 :: 7.59(U) HZ2 :: 7.59(U) HZ3 :: 7.59(U) 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) N Shift Assignments>> N :: 123.26(D) NZ :: 118.45(A) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.OHO7 Overall Status: Residue type OHO not supported. 1.T8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.83 C 0.14 S 0.01 C Shift Assignments>> C :: 175.20(D) CA :: 61.30(D) CB :: 67.80(D) CG2 :: 20.80(D) 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 :: 7.75(D) HA :: 4.40(D) HB :: 4.55(D) HG1 :: 6.17(D) HG21 :: 1.30(D) HG22 :: 1.30(D) HG23 :: 1.30(D) 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) N Shift Assignments>> N :: 109.73(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.68 C 0.23 S 0.06 C Shift Assignments>> C :: 174.70(D) CA :: 60.10(D) CB :: 67.50(D) CG2 :: 20.60(D) 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 :: 7.87(D) HA :: 4.36(D) HB :: 4.46(D) HG1 :: 5.85(D) HG21 :: 1.25(D) HG22 :: 1.25(D) HG23 :: 1.25(D) 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) N Shift Assignments>> N :: 110.59(D) Ave N Shift Values>> N :: 115.42(4.75) 2.GA1 Overall Status: Residue type GA not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 4 #Suspicious: 0 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 5 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 6 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 24 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 0 #Duplicate: 40 #Unknown: 3 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 7 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.S2 C = 175.70(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.3006e-01 1.S2 CA = 60.20(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.7462e-01 1.S2 CB = 61.90(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.9922e-01 1.S2 H = 9.91(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7323e-03 1.S2 HA = 4.22(D), Expected = 4.48, Std = 0.4000, ChiSquare = 5.1569e-01 1.S2 HB2 = 4.06(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.7153e-01 1.S2 HB3 = 4.06(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.3670e-01 1.S2 N = 118.61(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.0802e-01 1.R3 Typing: Suspicious 1.R3 C = 177.60(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.5774e-01 1.R3 CA = 55.70(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.4322e-01 1.R3 CB = 29.80(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.2286e-01 1.R3 CG = 26.50(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.5407e-01 1.R3 CD = 41.70(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.7097e-02 1.R3 CZ = 180.80(A), Expected = 159.97, Std = 2.9500, ChiSquare = 1.6529e-12 1.R3 H = 8.18(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.2165e-01 1.R3 HA = 4.26(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.3071e-01 1.R3 HB2 = 1.81(D), Expected = 1.79, Std = 0.2700, ChiSquare = 9.4095e-01 1.R3 HB3 = 1.81(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.5827e-01 1.R3 HG2 = 0.92(D), Expected = 1.57, Std = 0.2700, ChiSquare = 1.6066e-02 1.R3 HG3 = 0.66(D), Expected = 1.54, Std = 0.2900, ChiSquare = 2.4095e-03 1.R3 HD2 = 2.58(D), Expected = 3.12, Std = 0.2400, ChiSquare = 2.4449e-02 1.R3 HD3 = 2.19(S), Expected = 3.10, Std = 0.2600, ChiSquare = 4.6526e-04 1.R3 HE = 6.55(D), Expected = 7.40, Std = 0.6300, ChiSquare = 1.7727e-01 1.R3 N = 117.63(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.8901e-01 1.R3 NE = 83.93(D), Expected = 84.63, Std = 1.6800, ChiSquare = 6.7692e-01 1.S4 C = 175.20(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3596e-01 1.S4 CA = 59.60(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.7075e-01 1.S4 CB = 61.50(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.2017e-01 1.S4 H = 8.12(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.8625e-01 1.S4 HA = 4.05(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.8237e-01 1.S4 HB2 = 3.91(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.0448e-01 1.S4 HB3 = 3.91(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.2414e-01 1.S4 N = 114.04(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.2454e-01 1.K6 CA = 55.90(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.3317e-01 1.K6 CB = 31.10(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.4240e-01 1.K6 CG = 23.30(D), Expected = 24.89, Std = 1.1300, ChiSquare = 1.5940e-01 1.K6 CD = 28.20(D), Expected = 28.96, Std = 1.0800, ChiSquare = 4.8162e-01 1.K6 CE = 40.60(D), Expected = 41.89, Std = 0.8200, ChiSquare = 1.1568e-01 1.K6 H = 8.73(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.6812e-01 1.K6 HA = 4.09(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.8247e-01 1.K6 HB2 = 1.89(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.5994e-01 1.K6 HB3 = 1.81(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.9544e-01 1.K6 HG2 = 1.30(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8775e-01 1.K6 HG3 = 1.30(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.5827e-01 1.K6 HD2 = 1.65(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.5573e-01 1.K6 HD3 = 1.59(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.6375e-01 1.K6 HE2 = 3.48(D), Expected = 2.92, Std = 0.1900, ChiSquare = 3.2049e-03 1.K6 HE3 = 3.03(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.4851e-01 1.K6 HZ1 = 7.59(U) 1.K6 HZ2 = 7.59(U) 1.K6 HZ3 = 7.59(U) 1.K6 N = 123.26(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.5774e-01 1.K6 NZ = 118.45(A), Expected = 33.81, Std = 2.8100, ChiSquare = 0.0000e+00 1.T8 C = 175.20(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.0766e-01 1.T8 CA = 61.30(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.2243e-01 1.T8 CB = 67.80(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.3639e-01 1.T8 CG2 = 20.80(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.9925e-01 1.T8 H = 7.75(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.2934e-01 1.T8 HA = 4.40(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.0052e-01 1.T8 HB = 4.55(D), Expected = 4.17, Std = 0.3300, ChiSquare = 2.4952e-01 1.T8 HG1 = 6.17(D), Expected = 4.92, Std = 1.5800, ChiSquare = 4.2886e-01 1.T8 HG21 = 1.30(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8665e-01 1.T8 HG22 = 1.30(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8665e-01 1.T8 HG23 = 1.30(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.8665e-01 1.T8 N = 109.73(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.3096e-01 1.T9 C = 174.70(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.2757e-01 1.T9 CA = 60.10(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.1305e-01 1.T9 CB = 67.50(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.7128e-01 1.T9 CG2 = 20.60(D), Expected = 21.55, Std = 1.1100, ChiSquare = 3.9208e-01 1.T9 H = 7.87(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.5066e-01 1.T9 HA = 4.36(D), Expected = 4.46, Std = 0.4800, ChiSquare = 8.3497e-01 1.T9 HB = 4.46(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.7952e-01 1.T9 HG1 = 5.85(D), Expected = 4.92, Std = 1.5800, ChiSquare = 5.5612e-01 1.T9 HG21 = 1.25(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.T9 HG22 = 1.25(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.T9 HG23 = 1.25(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.3246e-01 1.T9 N = 110.59(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.0923e-01