Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.36 G 0.27 R 0.21 D 0.07 C 0.05 C Shift Assignments>> CA :: 54.651 CB :: 44.239 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.546 HA :: 5.036 HB2 :: 3.179 HB3 :: 3.296 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.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.42 L 0.34 C 0.21 R 0.02 C Shift Assignments>> CA :: 54.436 CB :: 44.629 CG :: 26.174 CD1 :: 26.153 CD2 :: 26.153 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 :: 8.776 HA :: 4.349 HB2 :: 1.373 HB3 :: 1.749 HG :: 1.565 HD11 :: 0.947 HD12 :: 0.947 HD13 :: 0.947 HD21 :: 0.947 HD22 :: 0.947 HD23 :: 0.947 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 :: 121.999 Ave N Shift Values>> N :: 121.86(3.9) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.35 R 0.34 K 0.1 D 0.1 C 0.03 G 0.03 I 0.01 C Shift Assignments>> CA :: 42.879 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.914 HA2 :: 4.019 HA3 :: 3.527 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.538 Ave N Shift Values>> N :: 109.67(3.87) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> CA :: 62.101 CB :: 38.287 CG1 :: 26.331 CG2 :: 15.377 CD1 :: 13.112 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 :: 7.755 HA :: 3.100 HB :: 1.107 HG12 :: 0.731 HG13 :: 0.735 HG21 :: 0.549 HG22 :: 0.549 HG23 :: 0.549 HD11 :: -0.189 HD12 :: -0.189 HD13 :: -0.189 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 :: 117.552 Ave N Shift Values>> N :: 121.46(4.28) 1.W6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.19 C 0.18 I 0.12 Q 0.11 W 0.11 K 0.08 L 0.08 H 0.07 C Shift Assignments>> CA :: 58.429 CB :: 27.557 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 :: 8.280 HA :: 3.933 HB2 :: 3.014 HB3 :: 3.393 HD1 :: 6.799 HE1 :: 10.007 HE3 :: 6.569 HZ2 :: 7.449 HZ3 :: 6.977 HH2 :: 7.210 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) N Shift Assignments>> N :: 116.811 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.52 C 0.39 R 0.04 Q 0.02 C Shift Assignments>> CA :: 54.895 CB :: 32.601 CG :: 24.467 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 :: 7.632 HA :: 4.359 HB2 :: 1.758 HB3 :: 2.082 HG2 :: 1.236 HG3 :: 1.470 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 :: 119.740 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 I 0.21 V 0.09 C 0.01 T 0.01 C Shift Assignments>> CB :: 18.925 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.365 HA :: 4.841 HB1 :: 1.515 HB2 :: 1.515 HB3 :: 1.515 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.863 Ave N Shift Values>> N :: 123.23(3.54) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.05 C 0.04 C Shift Assignments>> CB :: 46.489 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.334 HA :: 4.828 HB2 :: 2.973 HB3 :: 3.058 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 :: 116.537 Ave N Shift Values>> N :: 120.17(4.64) 1.N10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.39 N 0.31 D 0.15 C 0.1 L 0.03 C Shift Assignments>> CA :: 48.443 CB :: 40.200 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 :: 9.114 HA :: 5.124 HB2 :: 2.754 HB3 :: 2.995 HD21 :: 7.741 HD22 :: 7.099 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 :: 119.173 ND2 :: 111.799 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.06 R 0.05 K 0.01 C Shift Assignments>> CB :: 31.807 CG :: 27.529 CD :: 50.618 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>> HB2 :: 1.970 HB3 :: 2.058 HG2 :: 1.793 HG3 :: 1.793 HD2 :: 3.826 HD3 :: 3.911 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.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.363 CB :: 63.294 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.781 HA :: 4.397 HB2 :: 3.794 HB3 :: 3.907 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 :: 110.813 Ave N Shift Values>> N :: 116.28(3.52) 1.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 C 0.27 D 0.09 L 0.02 I 0.01 K 0.01 C Shift Assignments>> CA :: 54.317 CB :: 37.532 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 :: 7.575 HA :: 4.613 HB2 :: 2.611 HB3 :: 2.611 HD21 :: 7.507 HD22 :: 6.801 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 :: 120.545 ND2 :: 110.789 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 D 0.28 K 0.23 C 0.08 N 0.05 R 0.03 I 0.01 C Shift Assignments>> CA :: 55.635 CB :: 41.383 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 :: 8.648 HA :: 4.087 HB2 :: 2.472 HB3 :: 2.995 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 :: 123.810 Ave N Shift Values>> N :: 120.65(3.86) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.29 C 0.23 R 0.13 C Shift Assignments>> CA :: 54.586 CB :: 28.322 CG :: 33.213 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 :: 8.073 HA :: 4.589 HB2 :: 1.745 HB3 :: 1.743 HG2 :: 2.317 HG3 :: 2.395 HE21 :: 7.080 HE22 :: 6.832 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) N Shift Assignments>> N :: 127.071 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 D 0.22 N 0.2 L 0.12 I 0.1 C Shift Assignments>> CA :: 56.454 CB :: 38.902 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.302 HA :: 4.932 HB2 :: 2.560 HB3 :: 2.715 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 :: 122.577 Ave N Shift Values>> N :: 120.17(4.64) 1.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.29 K 0.22 C 0.08 N 0.05 R 0.03 I 0.01 C Shift Assignments>> CA :: 55.648 CB :: 41.289 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.264 HA :: 4.525 HB2 :: 2.749 HB3 :: 3.135 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 :: 119.442 Ave N Shift Values>> N :: 120.17(4.64) 1.K18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> C 0.62 K 0.37 HN Overlap>> 1.K27 1.K27 C Shift Assignments>> CA :: 60.712 CB :: 31.669 CG :: 24.710 CD :: 28.331 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 :: 8.889 HA :: 4.238 HB2 :: 1.891 HB3 :: 1.895 HG2 :: 1.604 HG3 :: 1.651 HD2 :: 1.730 HD3 :: 1.727 HE2 :: 3.166 HE3 :: 3.166 HZ1 :: 7.181(U) HZ2 :: 7.181(U) HZ3 :: 7.181(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 :: 130.714 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.520 CB :: 61.892 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.954 HA :: 4.252 HB2 :: 3.918 HB3 :: 3.991 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.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.607 CB :: 63.678 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 6.783 HA :: 4.677 HB2 :: 3.604 HB3 :: 4.087 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 :: 115.727 Ave N Shift Values>> N :: 116.28(3.52) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 L 0.33 R 0.1 K 0.06 C Shift Assignments>> CA :: 57.058 CB :: 28.312 CG :: 24.983 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 :: 7.979 HA :: 3.843 HB2 :: 1.959 HB3 :: 2.171 HG2 :: 1.298 HG3 :: 1.362 HD2 :: 1.683 HD3 :: 1.679 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 :: 114.305 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 L 0.26 C 0.1 A 0.05 C Shift Assignments>> CA :: 52.790 CB :: 45.517 CG :: 26.746 CD1 :: 24.687 CD2 :: 23.008 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 :: 6.960 HA :: 5.055 HB2 :: 0.737 HB3 :: 1.699 HG :: 0.741 HD11 :: 1.362 HD12 :: 1.362 HD13 :: 1.362 HD21 :: 0.158 HD22 :: 0.158 HD23 :: 0.158 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 :: 114.813 Ave N Shift Values>> N :: 121.86(3.9) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 V 0.34 C Shift Assignments>> CA :: 59.793 CB :: 29.934 CG1 :: 20.910 CG2 :: 20.414 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 :: 8.985 HA :: 4.280 HB :: 1.841 HG11 :: 0.840 HG12 :: 0.840 HG13 :: 0.840 HG21 :: 0.755 HG22 :: 0.755 HG23 :: 0.755 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 :: 117.571 Ave N Shift Values>> N :: 121.14(4.54) 1.C24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 C 0.33 D 0.13 L 0.05 I 0.04 C Shift Assignments>> CA :: 55.348 CB :: 37.958 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.635 HA :: 4.538 HB2 :: 2.531 HB3 :: 3.137 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 :: 126.022 Ave N Shift Values>> N :: 120.17(4.64) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.693 CB :: 63.684 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.886 HA :: 4.327 HB2 :: 3.838 HB3 :: 4.027 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 :: 123.741 Ave N Shift Values>> N :: 116.28(3.52) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.37 Q 0.24 R 0.18 K 0.17 I 0.01 C Shift Assignments>> CA :: 57.999 CB :: 33.338 CG :: 27.336 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 :: 7.854 HA :: 4.149 HB2 :: 1.675 HB3 :: 1.707 HG2 :: 1.371 HG3 :: 1.373 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) 1.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 I 0.19 K 0.08 V 0.05 Q 0.04 HN Overlap>> 1.K18 1.K18 C Shift Assignments>> CA :: 58.869 CB :: 36.102 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 :: 8.916 HA :: 3.832 HB2 :: 1.837 HB3 :: 1.837 HG2 :: 1.606 HG3 :: 1.606 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 :: 130.721 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> T 0.86 C 0.13 C Shift Assignments>> CA :: 60.964 CB :: 69.740 CG2 :: 21.722 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 :: 7.355 HA :: 3.903 HB :: 2.625(S) HG21 :: 0.648 HG22 :: 0.648 HG23 :: 0.648 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) 1.R29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 R 0.27 L 0.19 G 0.11 K 0.06 C Shift Assignments>> CA :: 57.514 CB :: 28.218 CG :: 26.279 CD :: 43.743 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 :: 7.989 HA :: 3.739 HB2 :: 1.232 HB3 :: 1.365 HG2 :: 1.983 HG3 :: 2.317 HD2 :: 3.157 HD3 :: 3.155 HH11 :: 7.268 HH21 :: 7.267 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 :: 115.712 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.W30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.2 H 0.2 C 0.17 K 0.15 W 0.13 Q 0.1 C Shift Assignments>> CA :: 55.123 CB :: 31.410 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 :: 7.052 HA :: 5.616 HB2 :: 2.780 HB3 :: 3.144 HD1 :: 6.965 HE1 :: 10.267 HE3 :: 6.558 HZ2 :: 7.527 HZ3 :: 7.604 HH2 :: 7.216 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) N Shift Assignments>> N :: 112.383 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.29 N 0.27 D 0.23 C 0.11 L 0.08 C Shift Assignments>> CB :: 39.700 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.675 HA :: 4.866 HB2 :: 2.438 HB3 :: 3.149 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 :: 119.681 Ave N Shift Values>> N :: 120.17(4.64) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 K 0.18 A 0.06 L 0.01 C Shift Assignments>> CA :: 54.193 CB :: 36.158 CG :: 23.674 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 :: 9.334 HA :: 4.470 HB2 :: 1.861 HB3 :: 1.857 HG2 :: 1.389 HG3 :: 1.506 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 :: 123.811 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.21 K 0.18 W 0.14 H 0.13 C 0.12 R 0.08 I 0.08 P 0.01 C Shift Assignments>> CB :: 29.162 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 :: 7.622 HA :: 4.729 HB2 :: 2.971 HB3 :: 3.292 HD1 :: 7.310 HE1 :: 10.081 HZ2 :: 7.394 HZ3 :: 7.053 HH2 :: 7.167 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) N Shift Assignments>> N :: 121.096 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Q34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 C 0.33 K 0.25 R 0.01 C Shift Assignments>> CA :: 56.159 CB :: 30.246 CG :: 33.796 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 :: 8.778 HA :: 4.177 HB2 :: 1.938 HB3 :: 1.938 HG2 :: 2.135 HG3 :: 2.196 HE21 :: 7.306 HE22 :: 6.743 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) N Shift Assignments>> N :: 125.460 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.34 C Shift Assignments>> CA :: 60.855 CB :: 38.496 CG1 :: 27.358 CG2 :: 17.312 CD1 :: 13.002 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 :: 7.927 HA :: 3.942 HB :: 1.663 HG12 :: 1.084 HG13 :: 1.089 HG21 :: 0.831 HG22 :: 0.831 HG23 :: 0.831 HD11 :: 0.842 HD12 :: 0.842 HD13 :: 0.842 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 :: 122.343 Ave N Shift Values>> N :: 121.46(4.28) 1.NH236 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 33 #Clerical: 1 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 34 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 35 #Suspicious: 0 C Shift Results: #Consistent: 89 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 225 #Duplicate: 0 #Unknown: 3 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 31 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K18 HZ1 = 7.181(U) 1.K18 HZ2 = 7.181(U) 1.K18 HZ3 = 7.181(U) 1.T28 HB = 2.625(S), Expected = 4.17, Std = 0.3300, ChiSquare = 2.8434e-06