Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.I1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 C 0.38 L 0.05 C Shift Assignments>> CA :: 59.855 CB :: 39.224 CG1 :: 26.951 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>> HA :: 3.781 HB :: 1.872 HG12 :: 1.533 HG13 :: 1.160 HG21 :: 0.952 HG22 :: 0.952 HG23 :: 0.952 HD11 :: 0.868 HD12 :: 0.868 HD13 :: 0.868 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 :: 125.066 Ave N Shift Values>> N :: 121.46(4.28) 1.DBU2 Overall Status: Residue type DBU not supported. 1.DAL3 Overall Status: Residue type DAL not supported. 1.I4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.4 K 0.01 HN Overlap>> 1.N27 1.N27 C Shift Assignments>> CA :: 60.976 CB :: 36.704 CG1 :: 27.416 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 :: 7.890 HA :: 4.075 HB :: 2.001 HG12 :: 1.352 HG13 :: 1.043 HG21 :: 0.853 HG22 :: 0.853 HG23 :: 0.853 HD11 :: 0.753 HD12 :: 0.753 HD13 :: 0.753 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 :: 115.251 Ave N Shift Values>> N :: 121.46(4.28) 1.DHA5 Overall Status: Residue type DHA not supported. 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 L 0.27 N 0.12 K 0.12 C 0.08 C Shift Assignments>> CA :: 54.856 CB :: 40.929 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 :: 8.764 HA :: 4.195 HB2 :: 1.669 HB3 :: 1.519 HG :: 1.601 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 HD21 :: 0.813 HD22 :: 0.813 HD23 :: 0.813 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 :: 116.587 Ave N Shift Values>> N :: 121.86(3.9) 1.C7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 I 0.19 N 0.09 M 0.07 D 0.05 L 0.03 K 0.01 C Shift Assignments>> CA :: 57.245 CB :: 37.736 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.950 HA :: 4.612 HB2 :: 3.052 HB3 :: 2.772 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) N Shift Assignments>> N :: 117.061 Ave N Shift Values>> N :: 120.17(4.64) 1.ABA8 Overall Status: Residue type ABA not supported. 1.P9 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 66.266 CB :: 31.698 CD :: 66.221(A) 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 :: 4.404 HB2 :: 2.234 HB3 :: 1.604 HG2 :: 1.903 HG3 :: 1.749 HD2 :: 3.409 HD3 :: 3.267 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.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.15 C 0.03 D 0.01 C Shift Assignments>> CA :: 45.003 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.156 HA2 :: 4.291 HA3 :: 4.291 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.541 Ave N Shift Values>> N :: 109.67(3.87) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.21 C 0.19 N 0.17 I 0.04 K 0.01 C Shift Assignments>> CA :: 56.008 CB :: 39.805 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.411 HA :: 3.843 HB2 :: 3.430 HB3 :: 2.898 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) N Shift Assignments>> N :: 116.935 Ave N Shift Values>> N :: 120.17(4.64) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.32 L 0.32 D 0.22 C 0.08 N 0.02 I 0.01 C Shift Assignments>> CA :: 56.189 CE :: 41.833 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 :: 8.168 HA :: 4.271 HB2 :: 1.610 HB3 :: 1.484 HG2 :: 1.354 HG3 :: 1.237 HD2 :: 1.351 HE2 :: 2.735 HE3 :: 2.735 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 :: 118.994 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.ABA13 Overall Status: Residue type ABA not supported. 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.14 C 0.03 C Shift Assignments>> CA :: 45.053 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.199 HA2 :: 3.852 HA3 :: 3.852 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.612 Ave N Shift Values>> N :: 109.67(3.87) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.27 A 0.23 D 0.16 L 0.09 M 0.07 H 0.05 C 0.04 K 0.03 C Shift Assignments>> CA :: 53.604 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.509 HA :: 4.126 HB1 :: 1.257 HB2 :: 1.257 HB3 :: 1.257 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.016 Ave N Shift Values>> N :: 123.23(3.54) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 K 0.29 D 0.22 C 0.07 N 0.02 C Shift Assignments>> CA :: 55.729 CB :: 42.230 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 :: 8.106 HA :: 4.060 HB2 :: 1.596 HB3 :: 1.478 HG :: 1.260 HD11 :: 0.848 HD12 :: 0.848 HD13 :: 0.848 HD21 :: 0.796 HD22 :: 0.796 HD23 :: 0.796 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 :: 113.172 Ave N Shift Values>> N :: 121.86(3.9) 1.M17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.35 M 0.34 C 0.3 C Shift Assignments>> CA :: 54.593 CB :: 32.921 CG :: 33.780 CE :: 17.821 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.381 HA :: 4.348 HB2 :: 2.529 HB3 :: 2.328 HG2 :: 2.015 HG3 :: 1.979 HE1 :: 1.999 HE2 :: 1.999 HE3 :: 1.999 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 112.557 Ave N Shift Values>> N :: 120.09(3.57) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.09 C 0.02 C Shift Assignments>> CA :: 45.383 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.863 HA2 :: 3.560 HA3 :: 3.560 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.006 Ave N Shift Values>> N :: 109.67(3.87) 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 H 0.18 M 0.15 C 0.13 L 0.12 S 0.07 D 0.06 N 0.01 I 0.01 A 0.01 V 0.01 C Shift Assignments>> CA :: 56.829 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.556 HA :: 4.317 HB2 :: 2.800 HB3 :: 2.683 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) N Shift Assignments>> N :: 115.300 Ave N Shift Values>> N :: 120.17(4.64) 1.N20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.35 L 0.12 C 0.07 C Shift Assignments>> CA :: 53.004 CB :: 39.991 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 :: 8.254 HA :: 4.443 HB2 :: 2.591 HB3 :: 2.453 HD21 :: 7.458 HD22 :: 6.927 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 :: 117.596 ND2 :: 110.939 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.4 C 0.33 M 0.25 C Shift Assignments>> CA :: 54.533 CB :: 32.597 CG :: 34.262 CE :: 17.821 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.329 HB2 :: 2.464 HB3 :: 2.383 HG2 :: 1.952 HG3 :: 1.761 HE1 :: 1.261 HE2 :: 1.261 HE3 :: 1.261 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.K22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Unknown N Shifts: Consistent PRTL>> L 0.61 C 0.32 I 0.04 C Shift Assignments>> CA :: 57.044 CD :: 25.353(S) CE :: 41.833 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 :: 8.122 HA :: 4.166 HB2 :: 1.610 HB3 :: 1.536 HG2 :: 1.352 HG3 :: 1.236 HD2 :: 1.251 HE2 :: 2.727 HE3 :: 2.727 HZ1 :: 7.661(U) HZ2 :: 7.661(U) HZ3 :: 7.661(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 :: 121.123 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.ABA23 Overall Status: Residue type ABA not supported. 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.36 N 0.26 D 0.11 P 0.08 L 0.05 M 0.03 C 0.03 H 0.03 K 0.01 C Shift Assignments>> CA :: 51.851 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.978 HA :: 4.576 HB1 :: 1.260 HB2 :: 1.260 HB3 :: 1.260 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.087 Ave N Shift Values>> N :: 123.23(3.54) 1.ABA25 Overall Status: Residue type ABA not supported. 1.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 L 0.22 D 0.18 I 0.17 K 0.11 N 0.02 C Shift Assignments>> CA :: 57.910 CB :: 40.385 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.672 HA :: 3.745 HB2 :: 3.405 HB3 :: 2.781 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) N Shift Assignments>> N :: 118.633 Ave N Shift Values>> N :: 120.17(4.64) 1.N27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.67 D 0.14 C 0.12 L 0.03 M 0.01 HN Overlap>> 1.I4 1.I4 C Shift Assignments>> CA :: 52.941 CB :: 38.368 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 :: 7.894 HA :: 4.512 HB2 :: 2.588 HB3 :: 2.447 HD21 :: 7.301 HD22 :: 6.778 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 :: 115.251 ND2 :: 108.825 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 D 0.28 K 0.25 C 0.07 N 0.04 C Shift Assignments>> CA :: 55.497 CB :: 41.586 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.355 HA :: 4.179 HB2 :: 3.367 HB3 :: 2.564 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) N Shift Assignments>> N :: 115.261 Ave N Shift Values>> N :: 120.17(4.64) 1.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.026 CB :: 64.622 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.095 HA :: 4.329 HB2 :: 3.555 HB3 :: 3.555 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 :: 113.704 Ave N Shift Values>> N :: 116.28(3.52) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.37 L 0.04 C Shift Assignments>> CA :: 60.181 CB :: 39.444 CG1 :: 27.233 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 :: 7.748 HA :: 4.136 HB :: 1.689 HG12 :: 1.284 HG13 :: 1.037 HG21 :: 0.755 HG22 :: 0.755 HG23 :: 0.755 HD11 :: 1.035 HD12 :: 1.035 HD13 :: 1.035 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 :: 117.041 Ave N Shift Values>> N :: 121.46(4.28) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.36 C 0.26 K 0.18 M 0.17 C Shift Assignments>> CA :: 54.417 CB :: 30.003 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 :: 8.273 HA :: 4.665 HB2 :: 3.059 HB3 :: 2.878 HE1 :: 6.523 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) N Shift Assignments>> N :: 119.607 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.38 V 0.28 C 0.13 P 0.09 S 0.06 K 0.01 H 0.01 C Shift Assignments>> CA :: 61.518 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 :: 7.879 HA :: 4.321 HB :: 1.995 HG11 :: 0.826 HG12 :: 0.826 HG13 :: 0.826 HG21 :: 0.826 HG22 :: 0.826 HG23 :: 0.826 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) N Shift Assignments>> N :: 115.600 Ave N Shift Values>> N :: 121.14(4.54) 1.DHA33 Overall Status: Residue type DHA not supported. 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 K 0.29 D 0.25 C 0.07 N 0.03 C Shift Assignments>> CA :: 55.729 CE :: 41.833 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 :: 8.474 HA :: 4.067 HB2 :: 1.777 HB3 :: 1.689 HG2 :: 1.355 HG3 :: 1.247 HD2 :: 1.595 HD3 :: 1.510 HE2 :: 2.751 HE3 :: 2.751 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 :: 113.751 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 24 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 25 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 26 #Suspicious: 0 C Shift Results: #Consistent: 52 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 H Shift Results: #Consistent: 175 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 26 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P9 Typing: Mistyped 1.P9 CD = 66.221(A), Expected = 50.32, Std = 0.9900, ChiSquare = 4.7404e-58 1.K22 CD = 25.353(S), Expected = 28.96, Std = 1.0800, ChiSquare = 8.3834e-04 1.K22 HZ1 = 7.661(U) 1.K22 HZ2 = 7.661(U) 1.K22 HZ3 = 7.661(U)