Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.BVK1 Overall Status: Residue type BVK not supported. 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.501 CB :: 63.958 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.455 HA :: 4.464 HB2 :: 3.906 HB3 :: 3.955 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.L3 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.76 V 0.18 G 0.05 C Shift Assignments>> CA :: 64.519(S) CB :: 41.909 CG :: 29.293 CD1 :: 22.234 CD2 :: 17.530(S) 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 :: 7.773 HA :: 3.792 HB2 :: 1.564 HB3 :: 1.168 HG :: 1.814 HD11 :: 0.834 HD12 :: 0.834 HD13 :: 0.834 HD21 :: 0.834 HD22 :: 0.834 HD23 :: 0.834 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.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.39 E 0.28 I 0.28 K 0.03 C Shift Assignments>> CA :: 59.544 CB :: 29.248 CG :: 37.079 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 :: 8.291 HA :: 3.879 HB2 :: 1.619 HB3 :: 1.619 HG2 :: 2.153 HG3 :: 2.153 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.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.49 K 0.44 Q 0.03 V 0.03 C Shift Assignments>> CA :: 58.694 CB :: 24.923 CG :: 32.788 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.387 HA :: 4.073 HB2 :: 1.337 HB3 :: 1.495 HG2 :: 1.855 HG3 :: 1.902 HE21 :: 7.483 HE22 :: 6.835 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.3 C 0.28 K 0.27 E 0.13 I 0.01 C Shift Assignments>> CA :: 57.107 CB :: 29.325 CG :: 34.171 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 :: 8.101 HA :: 4.203 HB2 :: 1.983 HB3 :: 1.983 HG2 :: 2.310 HG3 :: 2.310 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.W7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.51 C 0.48 C Shift Assignments>> CA :: 59.279 CB :: 29.283 CD1 :: 126.987 CE3 :: 124.386 CZ2 :: 114.521 CZ3 :: 121.267 CH2 :: 121.916 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.279 HA :: 4.472 HB2 :: 3.247 HB3 :: 3.362 HD1 :: 7.188 HE1 :: 9.967 HE3 :: 7.130 HZ2 :: 7.417 HZ3 :: 7.614 HH2 :: 7.135 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) 1.AIB8 Overall Status: Residue type AIB not supported. 1.K9 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.98 G 0.01 C Shift Assignments>> CA :: 58.298 CB :: 33.193 CG :: 36.458(A) CD :: 29.565 CE :: 42.157 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 :: 8.377 HA :: 4.110 HB2 :: 1.796 HB3 :: 1.796 HG2 :: 2.238(S) HG3 :: 2.231 HD2 :: 1.912 HD3 :: 2.238 HE2 :: 2.972 HE3 :: 2.972 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) SRO Rule Breaks>> (CB > CG : 0.9963) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.97 I 0.02 C Shift Assignments>> CA :: 63.737 CB :: 32.130 CG1 :: 28.338 CG2 :: 20.485 CD1 :: 13.023 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 :: 8.381 HA :: 3.787 HB :: 1.738 HG12 :: 1.168 HG13 :: 1.557 HG21 :: 0.263 HG22 :: 0.263 HG23 :: 0.263 HD11 :: 0.838 HD12 :: 0.838 HD13 :: 0.838 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.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.4 E 0.35 I 0.17 K 0.04 Q 0.01 C Shift Assignments>> CA :: 59.449 CB :: 29.758 CG :: 36.578 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 :: 8.727 HA :: 3.943 HB2 :: 1.996 HB3 :: 1.996 HG2 :: 2.191 HG3 :: 2.341 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.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.44 C 0.23 L 0.1 I 0.1 N 0.07 E 0.01 C Shift Assignments>> CA :: 57.054 CB :: 39.310 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.572 HA :: 4.435 HB2 :: 3.372 HB3 :: 2.956 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.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.41 C 0.38 I 0.08 K 0.07 Q 0.04 C Shift Assignments>> CA :: 57.866 CB :: 29.804 CG :: 36.458 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 :: 8.287 HA :: 4.208 HB2 :: 2.043 HB3 :: 2.043 HG2 :: 2.235 HG3 :: 2.235 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.V14 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.63 C 0.36 C Shift Assignments>> CA :: 56.444 CB :: 27.039 CG1 :: 24.921 CG2 :: 23.511 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 :: 8.451 HA :: 4.225 HB :: 1.578 HG11 :: 0.887 HG12 :: 0.887 HG13 :: 0.887 HG21 :: 0.821 HG22 :: 0.821 HG23 :: 0.821 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.Y15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.62 C 0.37 C Shift Assignments>> CA :: 58.563 CB :: 38.648 CD1 :: 133.037 CD2 :: 133.037 CE1 :: 118.452 CE2 :: 118.452 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 :: 7.108 HA :: 4.625 HB2 :: 3.100 HB3 :: 3.333 HD1 :: 7.127 HD2 :: 7.127 HE1 :: 6.822 HE2 :: 6.822 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.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> CA :: 46.635 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.585 HA2 :: 3.968 HA3 :: 4.034 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.58 C 0.4 C Shift Assignments>> CA :: 55.289 CB :: 31.958 CG :: 24.441 CD :: 29.248 CE :: 42.125 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 :: 8.081 HA :: 4.509 HB2 :: 1.766 HB3 :: 1.618 HG2 :: 1.281 HG3 :: 1.343 HD2 :: 1.619 HD3 :: 1.620 HE2 :: 2.950 HE3 :: 2.950 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.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.42 C 0.26 I 0.22 E 0.04 L 0.02 N 0.01 C Shift Assignments>> CA :: 58.486 CB :: 38.608 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.089 HA :: 4.628 HB2 :: 3.104 HB3 :: 3.336 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.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> CA :: 62.879 CB :: 32.092 CG :: 27.390 CD :: 50.504 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 :: 4.383 HB2 :: 2.285 HB3 :: 1.858 HG2 :: 2.009 HG3 :: 2.009 HD2 :: 3.782 HD3 :: 3.617 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.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.86 P 0.13 C Shift Assignments>> CA :: 61.601 CB :: 30.836 CG :: 29.804 CD :: 50.520 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 :: 4.687 HB2 :: 1.877 HB3 :: 2.334 HG2 :: 2.058 HG3 :: 2.058 HD2 :: 3.777 HD3 :: 3.674 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.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.54 C 0.44 C Shift Assignments>> CA :: 56.223 CB :: 33.153 CG :: 24.783 CD :: 29.215 CE :: 42.157 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 :: 8.383 HA :: 4.243 HB2 :: 1.741 HB3 :: 1.741 HG2 :: 1.431 HG3 :: 1.431 HD2 :: 1.661 HD3 :: 1.661 HE2 :: 2.972 HE3 :: 2.972 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.LYN22 Overall Status: Residue type LYN not supported. ########################################################################### Overall Results: #Consistent: 16 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 3 #Indeterminable: 0 Typing Results: #Consistent: 16 #Suspicious: 0 #Mistyped: 3 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 18 #Suspicious: 1 C Shift Results: #Consistent: 69 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 1 H Shift Results: #Consistent: 139 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L3 Typing: Mistyped 1.L3 CA = 64.519(S), Expected = 55.62, Std = 2.1300, ChiSquare = 2.9417e-05 1.L3 CD2 = 17.530(S), Expected = 24.05, Std = 1.7000, ChiSquare = 1.2541e-04 1.K9 Typing: Mistyped 1.K9 CG = 36.458(A), Expected = 24.89, Std = 1.1300, ChiSquare = 1.3513e-24 1.K9 HG2 = 2.238(S), Expected = 1.37, Std = 0.2600, ChiSquare = 8.4244e-04 1.K9 SRO Rule Break>> CB > CG : 0.996318453750575 1.V14 Typing: Mistyped