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>> R 0.43 L 0.31 G 0.08 F 0.05 C 0.03 K 0.03 Y 0.03 C Shift Assignments>> CA :: 43.423 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.9660 HA3 :: 4.0510 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 E 0.41 K 0.05 C Shift Assignments>> C :: 179.45 CA :: 60.018 CB :: 29.652 CG :: 36.452 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 :: 9.0880 HA :: 4.0090 HB2 :: 2.1070 HG2 :: 2.3940 HG3 :: 2.3710 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 :: 121.83 Ave N Shift Values>> N :: 120.67(3.48) 1.CGU3 Overall Status: Residue type CGU not supported. 1.CGU4 Overall Status: Residue type CGU not supported. 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.41 R 0.01 C Shift Assignments>> C :: 177.19 CA :: 57.892 CB :: 41.467 CG :: 26.775 CD1 :: 25.380 CD2 :: 23.060 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 :: 7.6430 HA :: 4.0740 HB2 :: 1.9120 HB3 :: 1.5510 HG :: 1.8390 HD11 :: 0.91400 HD12 :: 0.91400 HD13 :: 0.91400 HD21 :: 0.88200 HD22 :: 0.88200 HD23 :: 0.88200 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 :: 118.87 Ave N Shift Values>> N :: 121.86(3.9) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 C 0.07 C Shift Assignments>> C :: 179.88 CA :: 55.385 CB :: 17.920 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0290 HA :: 4.1840 HB1 :: 1.5430 HB2 :: 1.5430 HB3 :: 1.5430 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.87 Ave N Shift Values>> N :: 123.23(3.54) 1.CGU7 Overall Status: Residue type CGU not supported. 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 K 0.43 C Shift Assignments>> C :: 180.51 CA :: 59.581 CB :: 32.688 CG :: 25.709 CD :: 29.380 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 :: 7.9490 HA :: 4.1730 HB2 :: 1.9600 HG2 :: 1.4460 HD2 :: 1.7160 HD3 :: 1.6510 HE2 :: 2.9690 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 :: 120.37 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.05 C Shift Assignments>> C :: 179.25 CA :: 54.927 CB :: 17.924 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.3040 HA :: 4.2660 HB1 :: 1.5610 HB2 :: 1.5610 HB3 :: 1.5610 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.10 Ave N Shift Values>> N :: 123.23(3.54) 1.CGU10 Overall Status: Residue type CGU not supported. 1.F11 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> C :: 178.12 CA :: 60.375 CB :: 38.839 CE1 :: 124.86(S) CZ :: 123.16(S) 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 :: 8.2210 HA :: 4.3790 HB2 :: 3.2920 HB3 :: 3.1970 HD1 :: 7.3640 HE1 :: 7.3200 HZ :: 7.3030 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 :: 122.62 Ave N Shift Values>> N :: 120.45(4.18) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.05 C Shift Assignments>> C :: 180.43 CA :: 54.931 CB :: 17.910 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8610 HA :: 3.9490 HB1 :: 1.5250 HB2 :: 1.5250 HB3 :: 1.5250 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.96 Ave N Shift Values>> N :: 123.23(3.54) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.34 K 0.15 G 0.01 C Shift Assignments>> C :: 180.32 CA :: 59.575 CB :: 30.405 CG :: 27.561 CD :: 42.260 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 :: 7.9160 HA :: 3.8980 HB2 :: 1.9670 HB3 :: 1.9270 HG2 :: 1.6910 HG3 :: 1.4460 HD2 :: 2.9720 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 :: 121.46 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.CGU14 Overall Status: Residue type CGU not supported. 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 R 0.26 L 0.2 K 0.01 C Shift Assignments>> C :: 180.14 CA :: 57.280 CB :: 42.055 CG :: 26.586 CD1 :: 23.570 CD2 :: 27.870 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 :: 7.9030 HA :: 3.9580 HB2 :: 1.5190 HG :: 1.4450 HD11 :: 0.73900 HD12 :: 0.73900 HD13 :: 0.73900 HD21 :: 0.64500 HD22 :: 0.64500 HD23 :: 0.64500 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 :: 119.21 Ave N Shift Values>> N :: 121.86(3.9) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.02 HN Overlap>> 1.Y18 1.Y18 C Shift Assignments>> C :: 178.60 CA :: 53.712 CB :: 18.340 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.6710 HA :: 4.1570 HB1 :: 1.4320 HB2 :: 1.4320 HB3 :: 1.4320 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.65 Ave N Shift Values>> N :: 123.23(3.54) 1.N17 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 Y 0.01 C Shift Assignments>> C :: 178.47 CA :: 53.859 CB :: 39.169 CG :: 113.30(A) 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 :: 7.7100 HA :: 4.6260 HB2 :: 2.7520 HB3 :: 2.6620 HD21 :: 7.6120 HD22 :: 6.8300 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 :: 116.00 ND2 :: 113.30 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y18 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 HN Overlap>> 1.A16 1.A16 C Shift Assignments>> C :: 175.19 CA :: 58.549 CB :: 38.695 CD1 :: 126.43(S) CE1 :: 119.46 CZ :: 126.43(A) 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 :: 7.7550 HA :: 4.4420 HB2 :: 3.1200 HB3 :: 3.0600 HD1 :: 7.1960 HE1 :: 6.4860 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 :: 120.65 Ave N Shift Values>> N :: 120.52(4.2) 1.NH219 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 10 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 3 #Indeterminable: 0 Typing Results: #Consistent: 10 #Suspicious: 0 #Mistyped: 3 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 0 C Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 2 H Shift Results: #Consistent: 81 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 13 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F11 Typing: Mistyped 1.F11 CE1 = 124.86(S), Expected = 130.71, Std = 1.3000, ChiSquare = 6.7953e-06 1.F11 CZ = 123.16(S), Expected = 129.21, Std = 1.4300, ChiSquare = 2.3289e-05 1.N17 Typing: Mistyped 1.N17 CG = 113.30(A), Expected = 176.76, Std = 1.3800, ChiSquare = 0.0000e+00 1.Y18 Typing: Mistyped 1.Y18 CD1 = 126.43(S), Expected = 132.77, Std = 1.1700, ChiSquare = 5.9999e-08 1.Y18 CZ = 126.43(A), Expected = 156.76, Std = 1.9900, ChiSquare = 1.8836e-52