Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.81 A 0.17 C Shift Assignments>> CA :: 55.710 CB :: 34.865 CG :: 31.259 CE :: 16.694 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 :: 3.728 HB2 :: 1.912 HB3 :: 1.912 HG2 :: 2.479 HG3 :: 2.442 HE1 :: 2.044 HE2 :: 2.044 HE3 :: 2.044 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.F2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.53 Y 0.46 C Shift Assignments>> C :: 176.211 CA :: 56.033 CB :: 39.572 CD1 :: 132.231 CE1 :: 131.225 CZ :: 129.744 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>> HA :: 5.052 HB2 :: 3.321 HB3 :: 3.123 HD1 :: 7.273 HD2 :: 7.273 HE1 :: 7.220 HE2 :: 7.220 HZ :: 7.111 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) 1.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.13 R 0.02 F 0.01 C Shift Assignments>> C :: 173.656 CA :: 45.069 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.399 HA2 :: 4.644 HA3 :: 4.403 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.719 Ave N Shift Values>> N :: 109.67(3.87) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 A 0.35 K 0.04 C Shift Assignments>> C :: 175.052 CA :: 51.753 CB :: 22.825 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.185 HA :: 5.594 HB1 :: 1.559 HB2 :: 1.559 HB3 :: 1.559 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.688 Ave N Shift Values>> N :: 123.23(3.54) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 G 0.06 A 0.01 C Shift Assignments>> C :: 174.025 CA :: 59.303 CB :: 42.316 CG1 :: 26.003 CG2 :: 18.234 CD1 :: 14.245 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 :: 8.915 HA :: 4.507 HB :: 1.396 HG12 :: 1.213 HG13 :: 0.706 HG21 :: 0.713 HG22 :: 0.713 HG23 :: 0.713 HD11 :: 0.613 HD12 :: 0.613 HD13 :: 0.613 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 :: 123.289 Ave N Shift Values>> N :: 121.46(4.28) 1.Q6 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Q 0.42 K 0.33 M 0.19 R 0.03 E 0.02 HN Overlap>> 1.Y16 1.Y16 C Shift Assignments>> C :: 174.146 CA :: 53.436 CB :: 29.725 CG :: 33.190 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 :: 8.401 HA :: 4.241 HB2 :: 1.512 HB3 :: -0.183(S) HG2 :: 1.517 HG3 :: 0.656(S) HE21 :: 7.189 HE22 :: 6.684 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 :: 127.060 NE2 :: 110.210 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.21 C Shift Assignments>> C :: 177.541 CA :: 52.820 CB :: 46.524 CG :: 26.482 CD1 :: 25.285 CD2 :: 26.530 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 :: 9.443 HA :: 5.544 HB2 :: 1.771 HB3 :: 1.643 HG :: 1.141 HD11 :: 0.308 HD12 :: 0.308 HD13 :: 0.308 HD21 :: 0.154 HD22 :: 0.154 HD23 :: 0.154 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 :: 128.259 Ave N Shift Values>> N :: 121.86(3.9) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.4 L 0.21 N 0.2 K 0.06 F 0.05 Y 0.03 R 0.01 C Shift Assignments>> C :: 178.425 CA :: 52.219 CB :: 41.320 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 :: 8.232 HA :: 5.086 HB2 :: 3.520 HB3 :: 2.767 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 :: 118.496 Ave N Shift Values>> N :: 120.65(3.86) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 173.696 CA :: 47.323 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.853 HA2 :: 3.898 HA3 :: 3.898 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.148 Ave N Shift Values>> N :: 109.67(3.87) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 D 0.22 R 0.18 K 0.11 F 0.05 Y 0.03 N 0.02 G 0.02 C Shift Assignments>> C :: 177.462 CA :: 54.021 CB :: 42.678 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 :: 7.958 HA :: 5.075 HB2 :: 2.857 HB3 :: 2.627 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 :: 116.206 Ave N Shift Values>> N :: 120.65(3.86) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.08 C Shift Assignments>> C :: 173.024 CA :: 45.675 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.687 HA2 :: 4.486 HA3 :: 3.526 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.784 Ave N Shift Values>> N :: 109.67(3.87) 1.N12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.56 D 0.14 Y 0.1 F 0.09 L 0.04 E 0.02 M 0.01 C Shift Assignments>> C :: 175.487 CA :: 53.655 CB :: 38.355 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 :: 9.107 HA :: 4.867 HB2 :: 2.872 HB3 :: 2.151 HD21 :: 8.716 HD22 :: 7.372 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 :: 121.690 ND2 :: 119.910 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.263 CA :: 62.822 CB :: 37.999 CG1 :: 28.903 CG2 :: 19.370 CD1 :: 14.234 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 :: 8.658 HA :: 4.000 HB :: 2.096 HG12 :: 1.973 HG13 :: 0.688 HG21 :: 0.889 HG22 :: 0.889 HG23 :: 0.889 HD11 :: 0.861 HD12 :: 0.861 HD13 :: 0.861 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 :: 119.807 Ave N Shift Values>> N :: 121.46(4.28) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.71 A 0.18 R 0.06 G 0.03 C Shift Assignments>> C :: 177.606 CA :: 55.530 CB :: 42.473 CG :: 26.682 CD1 :: 21.768 CD2 :: 24.887 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 :: 9.577 HA :: 4.388 HB2 :: 1.397 HB3 :: 1.397 HG :: 1.625 HD11 :: 0.762 HD12 :: 0.762 HD13 :: 0.762 HD21 :: 0.683 HD22 :: 0.683 HD23 :: 0.683 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 :: 130.963 Ave N Shift Values>> N :: 121.86(3.9) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.78 E 0.11 Q 0.1 C Shift Assignments>> C :: 173.380 CA :: 55.576 CB :: 34.345 CG :: 34.615 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 :: 7.621 HA :: 4.538 HB2 :: 2.238 HB3 :: 1.751 HG2 :: 2.501 HG3 :: 2.375 HE21 :: 7.528 HE22 :: 7.146 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 :: 113.258 NE2 :: 112.539 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 HN Overlap>> 1.Q6 1.Q6 C Shift Assignments>> C :: 174.012 CA :: 58.735 CB :: 41.472 CD1 :: 133.375 CE1 :: 118.016 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 :: 8.475 HA :: 4.773 HB2 :: 3.156 HB3 :: 2.473 HD1 :: 6.873 HD2 :: 6.873 HE1 :: 6.682 HE2 :: 6.682 HH :: 11.759 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 :: 126.982 Ave N Shift Values>> N :: 120.52(4.2) 1.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 D 0.18 Y 0.07 F 0.06 L 0.04 C Shift Assignments>> C :: 173.801 CA :: 52.870 CB :: 38.735 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 :: 8.158 HA :: 4.815 HB2 :: 3.712 HB3 :: 3.350 HD21 :: 8.097 HD22 :: 7.154 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 :: 124.000 ND2 :: 111.379 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.41 I 0.03 C Shift Assignments>> C :: 180.714 CA :: 54.885 CB :: 17.872 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.548 HA :: 4.159 HB1 :: 1.546 HB2 :: 1.546 HB3 :: 1.546 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.030 Ave N Shift Values>> N :: 123.23(3.54) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.39 I 0.02 C Shift Assignments>> C :: 179.779 CA :: 54.801 CB :: 17.665 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.156 HA :: 4.154 HB1 :: 1.344 HB2 :: 1.344 HB3 :: 1.344 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.467 Ave N Shift Values>> N :: 123.23(3.54) 1.GGL20 Overall Status: Residue type GGL not supported. 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 P 0.08 A 0.05 L 0.04 N 0.01 C Shift Assignments>> C :: 176.461 CA :: 47.703 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.005 HA2 :: 4.432 HA3 :: 4.038 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.000 Ave N Shift Values>> N :: 109.67(3.87) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.19 L 0.18 D 0.16 K 0.15 I 0.03 N 0.02 R 0.01 C Shift Assignments>> C :: 178.410 CA :: 56.888 CB :: 40.947 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 :: 8.266 HA :: 4.537 HB2 :: 2.856 HB3 :: 2.760 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 :: 121.671 Ave N Shift Values>> N :: 120.65(3.86) 1.I23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 178.173 CA :: 65.461 CB :: 38.289 CG1 :: 29.430 CG2 :: 17.163 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 :: 7.646 HA :: 3.727 HB :: 2.056 HG12 :: 2.061 HG13 :: 0.708 HG21 :: 0.643 HG22 :: 0.643 HG23 :: 0.643 HD11 :: 0.866 HD12 :: 0.866 HD13 :: 0.866 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 :: 119.518 Ave N Shift Values>> N :: 121.46(4.28) 1.T24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 177.238 CA :: 63.289 CB :: 70.785 CG2 :: 21.288 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 :: 8.674 HA :: 4.001 HB :: 4.369 HG1 :: 4.554 HG21 :: 1.246 HG22 :: 1.246 HG23 :: 1.246 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 :: 107.213 Ave N Shift Values>> N :: 115.42(4.75) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.07 C Shift Assignments>> C :: 174.183 CA :: 45.731 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.028 HA2 :: 4.319 HA3 :: 3.977 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.811 Ave N Shift Values>> N :: 109.67(3.87) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.58 K 0.35 G 0.05 C Shift Assignments>> C :: 174.776 CA :: 55.339 CB :: 30.563 CG :: 28.714 CD :: 42.924 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 :: 7.928 HA :: 4.461 HB2 :: 1.826 HB3 :: 1.651 HG2 :: 1.736 HG3 :: 1.844 HD2 :: 3.208 HD3 :: 3.153 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 :: 120.706 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.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 L 0.24 N 0.14 K 0.06 G 0.05 R 0.05 F 0.03 Y 0.01 C Shift Assignments>> C :: 175.987 CA :: 50.679 CB :: 42.087 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 :: 8.423 HA :: 4.855 HB2 :: 2.774 HB3 :: 2.695 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 :: 121.812 Ave N Shift Values>> N :: 120.65(3.86) 1.P28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.041 CA :: 65.226 CB :: 33.138 CG :: 27.917 CD :: 51.177 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 :: 3.975 HB2 :: 3.053 HB3 :: 2.115 HG2 :: 2.286 HG3 :: 1.998 HD2 :: 4.595 HD3 :: 4.012 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.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.8 R 0.18 C Shift Assignments>> C :: 178.923 CA :: 58.541 CB :: 31.992 CG :: 25.090 CD :: 28.990 CE :: 41.822 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 :: 8.118 HA :: 4.030 HB2 :: 1.913 HB3 :: 1.846 HG2 :: 1.547 HG3 :: 1.547 HD2 :: 1.763 HD3 :: 1.763 HE2 :: 3.068 HE3 :: 3.068 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 :: 111.652 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 K 0.35 E 0.13 M 0.07 R 0.03 C Shift Assignments>> C :: 176.856 CA :: 56.415 CB :: 29.353 CG :: 34.015 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 :: 7.976 HA :: 4.283 HB2 :: 2.091 HB3 :: 2.305 HG2 :: 2.482 HG3 :: 2.369 HE21 :: 7.722 HE22 :: 6.907 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 :: 114.850 NE2 :: 112.445 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.894 CA :: 61.168 CB :: 31.947 CG1 :: 21.337 CG2 :: 17.643 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 :: 7.090 HA :: 4.223 HB :: 1.913 HG11 :: 0.512 HG12 :: 0.512 HG13 :: 0.512 HG21 :: 0.086 HG22 :: 0.086 HG23 :: 0.086 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 :: 109.095 Ave N Shift Values>> N :: 121.14(4.54) 1.I32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.119 CA :: 63.455 CB :: 37.354 CG1 :: 29.305 CG2 :: 17.424 CD1 :: 12.936 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 :: 7.042 HA :: 3.405 HB :: 1.709 HG12 :: 1.730 HG13 :: 1.093 HG21 :: 0.887 HG22 :: 0.887 HG23 :: 0.887 HD11 :: 0.911 HD12 :: 0.911 HD13 :: 0.911 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 :: 120.060 Ave N Shift Values>> N :: 121.46(4.28) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.19 R 0.06 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.051 CA :: 44.794 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.074 HA2 :: 4.320 HA3 :: 3.684 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.385 Ave N Shift Values>> N :: 109.67(3.87) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.68 R 0.29 G 0.02 C Shift Assignments>> C :: 174.920 CA :: 54.458 CB :: 34.461 CG :: 25.564 CD :: 28.785 CE :: 42.365 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 :: 7.638 HA :: 4.533 HB2 :: 1.803 HB3 :: 1.710 HG2 :: 1.218 HG3 :: 1.242 HD2 :: 1.508 HD3 :: 1.547 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) N Shift Assignments>> N :: 118.924 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.24 K 0.15 F 0.12 Y 0.09 N 0.06 R 0.02 C Shift Assignments>> C :: 176.579 CA :: 55.089 CB :: 41.290 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 :: 9.606 HA :: 4.774 HB2 :: 2.695 HB3 :: 2.530 HD21 :: 7.240 HD22 :: 6.923 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 :: 119.759 ND2 :: 112.160 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F36 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.83 Y 0.16 C Shift Assignments>> C :: 172.919 CA :: 62.326 CB :: 40.407 CD1 :: 129.635 CE1 :: 131.246 CZ :: 128.404 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 :: 9.280 HA :: 3.636 HB2 :: 2.635 HB3 :: 1.821 HD1 :: 5.499(S) HD2 :: 5.499(S) HE1 :: 6.231 HE2 :: 6.231 HZ :: 6.033 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 :: 130.739 Ave N Shift Values>> N :: 120.45(4.18) 1.F37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 Y 0.44 C Shift Assignments>> C :: 175.394 CA :: 58.741 CB :: 39.323 CD1 :: 132.680 CE1 :: 130.688 CZ :: 128.726 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 :: 6.270 HA :: 3.526 HB2 :: 2.096 HB3 :: 2.096 HD1 :: 6.260 HD2 :: 6.260 HE1 :: 6.930 HE2 :: 6.930 HZ :: 6.260 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 :: 112.832 Ave N Shift Values>> N :: 120.45(4.18) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.74 R 0.23 C Shift Assignments>> C :: 176.869 CA :: 55.250 CB :: 33.349 CG :: 24.359 CD :: 28.110 CE :: 41.939 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 :: 7.909 HA :: 4.266 HB2 :: 1.764 HB3 :: 1.392 HG2 :: 1.286 HG3 :: 1.192 HD2 :: 1.498 HD3 :: 1.422 HE2 :: 2.896 HE3 :: 2.693 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 :: 109.891 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.35 R 0.32 D 0.09 G 0.09 F 0.05 K 0.03 Y 0.03 C Shift Assignments>> C :: 176.000 CA :: 55.398 CB :: 43.644 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 :: 7.273 HA :: 4.801 HB2 :: 2.902 HB3 :: 2.832 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 :: 114.501 Ave N Shift Values>> N :: 120.65(3.86) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.723 CA :: 64.900 CB :: 33.135 CG1 :: 22.758 CG2 :: 20.658 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 :: 7.293 HA :: 3.697 HB :: 1.777 HG11 :: 0.816 HG12 :: 0.816 HG13 :: 0.816 HG21 :: 0.717 HG22 :: 0.717 HG23 :: 0.717 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 :: 117.081 Ave N Shift Values>> N :: 121.14(4.54) 1.A41 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.96 M 0.02 G 0.01 C Shift Assignments>> C :: 173.512 CA :: 49.356 CB :: 19.413 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.018 HA :: 4.938 HB1 :: -0.186(S) HB2 :: -0.186(S) HB3 :: -0.186(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.739 Ave N Shift Values>> N :: 123.23(3.54) 1.P42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.831 CA :: 64.877 CB :: 31.059 CG :: 27.568 CD :: 50.298 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 :: 4.545 HB2 :: 2.108 HB3 :: 1.950 HG2 :: 1.924 HG3 :: 1.744 HD2 :: 3.748 HD3 :: 3.006 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.G43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 175.105 CA :: 47.280 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.357 HA2 :: 4.789 HA3 :: 4.122 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.641 Ave N Shift Values>> N :: 109.67(3.87) 1.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.539 CA :: 63.381 CB :: 68.489 CG2 :: 22.837 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 :: 8.026 HA :: 4.318 HB :: 3.139 HG1 :: 3.914 HG21 :: 0.466 HG22 :: 0.466 HG23 :: 0.466 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 :: 109.446 Ave N Shift Values>> N :: 115.42(4.75) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.59 D 0.11 Y 0.1 F 0.08 E 0.03 M 0.02 L 0.02 C Shift Assignments>> C :: 173.762 CA :: 53.547 CB :: 37.965 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 :: 7.619 HA :: 4.653 HB2 :: 3.173 HB3 :: 2.629 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 :: 123.577 Ave N Shift Values>> N :: 120.65(3.86) 1.S46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.749 CA :: 55.367 CB :: 65.522 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.320 HA :: 5.232 HB2 :: 4.449 HB3 :: 3.872 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 :: 120.092 Ave N Shift Values>> N :: 116.28(3.52) 1.P47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.251 CA :: 65.349 CB :: 32.313 CG :: 27.648 CD :: 51.554 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 :: 4.318 HB2 :: 2.485 HB3 :: 2.011 HG2 :: 2.241 HG3 :: 2.064 HD2 :: 4.087 HD3 :: 4.059 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.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.65 I 0.11 K 0.09 M 0.07 Q 0.04 C Shift Assignments>> C :: 174.104 CA :: 57.589 CB :: 29.894 CG :: 36.609 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 :: 8.538 HA :: 4.068 HB2 :: 2.112 HB3 :: 2.270 HG2 :: 2.440 HG3 :: 2.440 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 :: 112.684 Ave N Shift Values>> N :: 120.67(3.48) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.52 F 0.47 C Shift Assignments>> C :: 175.592 CA :: 57.027 CB :: 39.166 CD1 :: 132.734 CE1 :: 131.215 CZ :: 127.820 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 :: 7.613 HA :: 4.635 HB2 :: 2.068 HB3 :: 3.982 HD1 :: 6.490 HD2 :: 6.490 HE1 :: 6.926 HE2 :: 6.926 HZ :: 6.873 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 :: 117.643 Ave N Shift Values>> N :: 120.45(4.18) 1.Y50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 176.882 CA :: 59.327 CB :: 38.550 CD1 :: 132.603 CE1 :: 116.882 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 :: 8.711 HA :: 3.928 HB2 :: 2.998 HB3 :: 3.393 HD1 :: 6.079 HD2 :: 6.079 HE1 :: 6.478 HE2 :: 6.478 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 :: 122.966 Ave N Shift Values>> N :: 120.52(4.2) 1.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 P 0.16 A 0.09 L 0.03 N 0.03 C Shift Assignments>> C :: 176.369 CA :: 47.893 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.727 HA2 :: 4.039 HA3 :: 3.454 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.370 Ave N Shift Values>> N :: 109.67(3.87) 1.K52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.75 R 0.23 G 0.01 C Shift Assignments>> C :: 179.279 CA :: 58.495 CB :: 32.572 CG :: 25.381 CD :: 28.911 CE :: 42.191 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 :: 6.500 HA :: 4.084 HB2 :: 1.771 HB3 :: 1.675 HG2 :: 1.406 HG3 :: 1.406 HD2 :: 1.568 HD3 :: 1.385 HE2 :: 2.890 HE3 :: 2.890 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 :: 119.923 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.56 Y 0.43 C Shift Assignments>> C :: 175.460 CA :: 61.434 CB :: 38.797 CD1 :: 131.308 CE1 :: 131.249 CZ :: 130.938 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 :: 8.176 HA :: 4.085 HB2 :: 3.250 HB3 :: 3.075 HD1 :: 6.971 HD2 :: 6.971 HE1 :: 6.950 HE2 :: 6.950 HZ :: 7.457 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 :: 122.209 Ave N Shift Values>> N :: 120.45(4.18) 1.K54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.87 R 0.11 C Shift Assignments>> C :: 179.818 CA :: 59.192 CB :: 31.622 CG :: 24.616 CD :: 28.630 CE :: 41.227 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 :: 8.580 HA :: 3.453 HB2 :: 1.450 HB3 :: 1.450 HG2 :: 1.032 HG3 :: 1.117 HD2 :: 1.296 HD3 :: 1.296 HE2 :: 2.583 HE3 :: 2.282 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 :: 117.898 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.56 I 0.18 K 0.12 Q 0.07 M 0.04 C Shift Assignments>> C :: 178.936 CA :: 59.059 CB :: 29.654 CG :: 36.094 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 :: 7.699 HA :: 3.988 HB2 :: 2.024 HB3 :: 2.024 HG2 :: 2.355 HG3 :: 2.204 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 :: 118.620 Ave N Shift Values>> N :: 120.67(3.48) 1.G56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 175.911 CA :: 46.832 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.871 HA2 :: 4.130 HA3 :: 3.557 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.347 Ave N Shift Values>> N :: 109.67(3.87) 1.V57 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 179.384 CA :: 65.914 CB :: 31.716 CG1 :: 20.270 CG2 :: 20.468 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 :: 8.319 HA :: 3.349 HB :: 1.508 HG11 :: 0.661 HG12 :: 0.661 HG13 :: 0.661 HG21 :: -0.565(S) HG22 :: -0.565(S) HG23 :: -0.565(S) 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 :: 124.143 Ave N Shift Values>> N :: 121.14(4.54) 1.A58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.48 I 0.02 C Shift Assignments>> C :: 179.676 CA :: 54.728 CB :: 18.189 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.671 HA :: 4.061 HB1 :: 1.420 HB2 :: 1.420 HB3 :: 1.420 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.506 Ave N Shift Values>> N :: 123.23(3.54) 1.S59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.658 CA :: 59.169 CB :: 64.279 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.091 HA :: 4.395 HB2 :: 4.094 HB3 :: 4.014 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 :: 110.514 Ave N Shift Values>> N :: 116.28(3.52) 1.G60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.07 C Shift Assignments>> C :: 173.472 CA :: 45.832 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.788 HA2 :: 4.260 HA3 :: 3.988 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.453 Ave N Shift Values>> N :: 109.67(3.87) 1.N61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.27 L 0.07 F 0.05 Y 0.04 C Shift Assignments>> C :: 173.498 CA :: 52.013 CB :: 39.635 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 :: 8.141 HA :: 4.952 HB2 :: 2.757 HB3 :: 2.757 HD21 :: 7.538 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 :: 117.884 ND2 :: 112.136 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 L 0.36 G 0.11 A 0.02 C Shift Assignments>> C :: 175.118 CA :: 55.357 CB :: 43.257 CG :: 26.825 CD1 :: 23.476 CD2 :: 27.645 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 :: 7.788 HA :: 4.396 HB2 :: 1.935 HB3 :: 1.001 HG :: 1.491 HD11 :: 1.074 HD12 :: 1.074 HD13 :: 1.074 HD21 :: 0.985 HD22 :: 0.985 HD23 :: 0.985 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 :: 121.542 Ave N Shift Values>> N :: 121.86(3.9) 1.N63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 E 0.2 M 0.13 Y 0.1 F 0.06 K 0.02 D 0.02 Q 0.01 C Shift Assignments>> C :: 173.735 CA :: 54.020 CB :: 36.704 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 :: 9.069 HA :: 5.480 HB2 :: 3.223 HB3 :: 3.057 HD21 :: 7.113 HD22 :: 7.808 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 :: 126.526 ND2 :: 111.738 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 171.194 CA :: 61.221 CB :: 70.169 CG2 :: 20.464 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 :: 9.137 HA :: 5.021 HB :: 4.222 HG21 :: 1.324 HG22 :: 1.324 HG23 :: 1.324 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 :: 119.408 Ave N Shift Values>> N :: 115.42(4.75) 1.M65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.38 C Shift Assignments>> C :: 175.092 CA :: 54.326 CB :: 36.361 CG :: 31.548 CE :: 16.554 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 :: 8.475 HA :: 5.897 HB2 :: 1.909 HB3 :: 1.837 HG2 :: 2.234 HG3 :: 2.282 HE1 :: 1.714 HE2 :: 1.714 HE3 :: 1.714 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 :: 126.546 Ave N Shift Values>> N :: 120.09(3.57) 1.F66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.65 Y 0.34 C Shift Assignments>> C :: 173.143 CA :: 56.517 CB :: 39.318 CD1 :: 132.646 CE1 :: 130.114 CZ :: 128.593 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 :: 8.686 HA :: 5.012 HB2 :: 3.562 HB3 :: 3.380 HD1 :: 7.187 HD2 :: 7.187 HE1 :: 6.604 HE2 :: 6.604 HZ :: 5.314(S) 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 :: 119.028 Ave N Shift Values>> N :: 120.45(4.18) 1.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.56 M 0.41 I 0.01 C Shift Assignments>> C :: 175.710 CA :: 55.780 CB :: 32.035 CG :: 37.695 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 :: 8.931 HA :: 5.316 HB2 :: 2.136 HB3 :: 2.136 HG2 :: 2.260 HG3 :: 2.478 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 :: 119.454 Ave N Shift Values>> N :: 120.67(3.48) 1.W68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 172.366 CA :: 56.293 CB :: 36.120 CD1 :: 127.520 CE3 :: 121.981 CZ2 :: 115.776 CZ3 :: 121.831 CH2 :: 124.847 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 :: 9.379 HA :: 5.044 HB2 :: 3.398 HB3 :: 2.926 HD1 :: 7.088 HE1 :: 12.172 HE3 :: 8.336 HZ2 :: 7.796 HZ3 :: 7.241 HH2 :: 7.482 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 :: 123.693 NE1 :: 132.969 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.M69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.4 C Shift Assignments>> C :: 174.159 CA :: 52.739 CB :: 33.298 CG :: 31.612 CE :: 16.710 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 :: 6.713 HA :: 5.119 HB2 :: 1.673 HB3 :: 1.612 HG2 :: 2.219 HG3 :: 2.296 HE1 :: 1.928 HE2 :: 1.928 HE3 :: 1.928 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 :: 124.318 Ave N Shift Values>> N :: 120.09(3.57) 1.I70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.95 A 0.03 G 0.01 C Shift Assignments>> C :: 174.591 CA :: 58.691 CB :: 41.242 CG1 :: 27.210 CG2 :: 15.704 CD1 :: 16.240 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 :: 8.995 HA :: 4.379 HB :: 1.535 HG12 :: 1.820 HG13 :: 0.930 HG21 :: 0.417 HG22 :: 0.417 HG23 :: 0.417 HD11 :: 0.503 HD12 :: 0.503 HD13 :: 0.503 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 :: 125.087 Ave N Shift Values>> N :: 121.46(4.28) 1.P71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.158 CA :: 62.650 CB :: 31.179 CG :: 27.628 CD :: 50.563 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 :: 4.473 HB2 :: 2.065 HB3 :: 1.942 HG2 :: 2.157 HG3 :: 1.956 HD2 :: 3.786 HD3 :: 3.360 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.T72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.224 CA :: 60.588 CB :: 73.564 CG2 :: 21.485 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 :: 7.483 HA :: 4.912 HB :: 4.411 HG1 :: 5.994 HG21 :: 1.204 HG22 :: 1.204 HG23 :: 1.204 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 :: 113.881 Ave N Shift Values>> N :: 115.42(4.75) 1.S73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.068 CA :: 60.758 CB :: 62.720 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.319 HB2 :: 4.082 HB3 :: 4.001 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.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.8 G 0.09 K 0.08 L 0.01 C Shift Assignments>> C :: 175.489 CA :: 55.448 CB :: 30.291 CG :: 27.307 CD :: 43.267 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 :: 8.112 HA :: 4.563 HB2 :: 2.033 HB3 :: 1.611 HG2 :: 1.615 HG3 :: 1.615 HD2 :: 3.192 HD3 :: 3.192 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 :: 119.873 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.G75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.36 L 0.31 G 0.15 D 0.05 F 0.05 Y 0.02 K 0.01 C Shift Assignments>> C :: 172.250 CA :: 43.718 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.488 HA2 :: 4.584 HA3 :: 3.895 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.048 Ave N Shift Values>> N :: 109.67(3.87) 1.P76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.554 CA :: 63.167 CB :: 31.454 CG :: 27.434 CD :: 49.661 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 :: 4.758 HB2 :: 2.130 HB3 :: 1.891 HG2 :: 2.123 HG3 :: 1.987 HD2 :: 3.615 HD3 :: 3.615 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.T77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.406 CA :: 61.909 CB :: 71.423 CG2 :: 19.834 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 :: 9.189 HA :: 4.534 HB :: 3.897 HG21 :: 1.101 HG22 :: 1.101 HG23 :: 1.101 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 :: 122.403 Ave N Shift Values>> N :: 115.42(4.75) 1.K78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 R 0.21 C Shift Assignments>> C :: 176.474 CA :: 57.189 CB :: 32.875 CG :: 25.344 CD :: 29.079 CE :: 41.942 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 :: 8.822 HA :: 4.943 HB2 :: 1.879 HB3 :: 1.687 HG2 :: 1.485 HG3 :: 1.387 HD2 :: 1.658 HD3 :: 1.658 HE2 :: 2.938 HE3 :: 2.938 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 :: 130.893 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.75 A 0.22 I 0.02 C Shift Assignments>> C :: 174.157 CA :: 58.997 CB :: 36.250 CG1 :: 18.613 CG2 :: 20.763 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 :: 9.366 HA :: 5.348 HB :: 2.203 HG11 :: 0.935 HG12 :: 0.935 HG13 :: 0.935 HG21 :: 0.736 HG22 :: 0.736 HG23 :: 0.736 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 :: 119.967 Ave N Shift Values>> N :: 121.14(4.54) 1.K80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.81 R 0.17 C Shift Assignments>> C :: 175.171 CA :: 55.268 CB :: 34.296 CG :: 25.115 CD :: 29.276 CE :: 41.921 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 :: 9.216 HA :: 4.758 HB2 :: 1.629 HB3 :: 1.805 HG2 :: 1.338 HG3 :: 1.338 HD2 :: 1.656 HD3 :: 1.656 HE2 :: 2.949 HE3 :: 2.911 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 :: 120.215 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V81 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 173.933 CA :: 60.700 CB :: 32.985 CG1 :: 22.664 CG2 :: 22.535 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 :: 9.126 HA :: 4.673 HB :: 0.544(S) HG11 :: 0.598 HG12 :: 0.598 HG13 :: 0.598 HG21 :: 0.324 HG22 :: 0.324 HG23 :: 0.324 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 :: 126.323 Ave N Shift Values>> N :: 121.14(4.54) 1.H82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.72 Y 0.15 W 0.12 C Shift Assignments>> C :: 174.581 CA :: 52.718 CB :: 34.823 CD2 :: 117.103 CE1 :: 138.107 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 :: 9.244 HA :: 5.573 HB2 :: 3.406 HB3 :: 2.905 HD2 :: 7.043 HE1 :: 7.754 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 :: 126.860 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 M 0.45 C Shift Assignments>> C :: 174.434 CA :: 54.063 CB :: 36.899 CG :: 32.317 CE :: 17.028 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 :: 9.288 HA :: 5.861 HB2 :: 2.145 HB3 :: 2.085 HG2 :: 2.556 HG3 :: 2.556 HE1 :: 2.217 HE2 :: 2.217 HE3 :: 2.217 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 :: 124.217 Ave N Shift Values>> N :: 120.09(3.57) 1.K84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.8 A 0.1 R 0.05 G 0.02 C Shift Assignments>> C :: 175.130 CA :: 54.510 CB :: 36.574 CG :: 23.730 CD :: 29.433 CE :: 41.795 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 :: 9.335 HA :: 5.142 HB2 :: 1.548 HB3 :: 1.748 HG2 :: 1.358 HG3 :: 1.428 HD2 :: 1.531 HD3 :: 1.531 HE2 :: 2.857 HE3 :: 2.824 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 :: 121.088 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.87 R 0.09 G 0.02 C Shift Assignments>> C :: 175.776 CA :: 57.168 CB :: 33.682 CG :: 24.180 CD :: 29.664 CE :: 42.314 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 :: 8.198 HA :: 4.462 HB2 :: 2.071 HB3 :: 1.831 HG2 :: 1.951 HG3 :: 1.328 HD2 :: 1.763 HD3 :: 1.725 HE2 :: 3.125 HE3 :: 3.071 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 :: 124.207 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 M 0.06 L 0.02 C Shift Assignments>> C :: 178.291 CA :: 52.697 CB :: 19.907 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.363 HA :: 4.466 HB1 :: 1.489 HB2 :: 1.489 HB3 :: 1.489 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.219 Ave N Shift Values>> N :: 123.23(3.54) 1.L87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.02 C Shift Assignments>> C :: 178.001 CA :: 57.558 CB :: 41.771 CG :: 27.150 CD1 :: 24.490 CD2 :: 23.750 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 :: 8.813 HA :: 4.136 HB2 :: 1.741 HB3 :: 1.660 HG :: 1.751 HD11 :: 0.969 HD12 :: 0.969 HD13 :: 0.969 HD21 :: 0.938 HD22 :: 0.938 HD23 :: 0.938 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 :: 123.055 Ave N Shift Values>> N :: 121.86(3.9) 1.S88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.078 CA :: 57.760 CB :: 64.061 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.804 HA :: 4.507 HB2 :: 3.910 HB3 :: 3.799 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 :: 109.674 Ave N Shift Values>> N :: 116.28(3.52) 1.G89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.09 R 0.01 C Shift Assignments>> C :: 173.222 CA :: 45.367 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.307 HA2 :: 4.153 HA3 :: 3.749 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.768 Ave N Shift Values>> N :: 109.67(3.87) 1.D90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.29 L 0.15 F 0.08 Y 0.07 K 0.02 C Shift Assignments>> C :: 174.683 CA :: 53.372 CB :: 40.355 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 :: 8.289 HA :: 4.701 HB2 :: 2.725 HB3 :: 2.725 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 :: 118.707 Ave N Shift Values>> N :: 120.65(3.86) 1.S91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.221 CA :: 57.911 CB :: 64.526 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.309 HA :: 4.527 HB2 :: 3.731 HB3 :: 3.543 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 :: 112.167 Ave N Shift Values>> N :: 116.28(3.52) 1.Y92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.97 G 0.02 C Shift Assignments>> C :: 172.893 CA :: 57.762 CB :: 42.089 CD1 :: 133.238 CE1 :: 117.253 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 :: 8.786 HA :: 4.777 HB2 :: 2.822 HB3 :: 2.685 HD1 :: 6.792 HD2 :: 6.792 HE1 :: 6.544 HE2 :: 6.544 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 :: 116.998 Ave N Shift Values>> N :: 120.52(4.2) 1.W93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 174.670 CA :: 55.959 CB :: 33.140 CD1 :: 124.809 CE3 :: 121.356 CZ2 :: 114.545 CZ3 :: 120.972 CH2 :: 124.519 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 :: 9.234 HA :: 5.177 HB2 :: 2.494 HB3 :: 2.134 HD1 :: 6.758 HE1 :: 10.151 HE3 :: 7.071 HZ2 :: 7.351 HZ3 :: 6.774 HH2 :: 7.024 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 :: 122.064 NE1 :: 127.608 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.262 CA :: 61.227 CB :: 33.190 CG1 :: 21.856 CG2 :: 20.096 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 :: 9.223 HA :: 4.324 HB :: 1.827 HG11 :: 0.662 HG12 :: 0.662 HG13 :: 0.662 HG21 :: 0.547 HG22 :: 0.547 HG23 :: 0.547 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 :: 121.120 Ave N Shift Values>> N :: 121.14(4.54) 1.F95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 Y 0.33 C Shift Assignments>> C :: 176.329 CA :: 55.693 CB :: 40.746 CD1 :: 131.545 CE1 :: 130.936 CZ :: 129.177 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 :: 9.285 HA :: 5.823 HB2 :: 3.018 HB3 :: 3.018 HD1 :: 7.182 HD2 :: 7.182 HE1 :: 6.835 HE2 :: 6.835 HZ :: 6.440 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 :: 125.137 Ave N Shift Values>> N :: 120.45(4.18) 1.V96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.183 CA :: 62.000 CB :: 34.824 CG1 :: 21.883 CG2 :: 21.267 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 :: 9.018 HA :: 4.837 HB :: 2.613 HG11 :: 0.942 HG12 :: 0.942 HG13 :: 0.942 HG21 :: 0.934 HG22 :: 0.934 HG23 :: 0.934 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 :: 125.686 Ave N Shift Values>> N :: 121.14(4.54) 1.K97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.76 R 0.18 A 0.02 G 0.02 C Shift Assignments>> C :: 175.921 CA :: 54.035 CB :: 36.413 CG :: 24.551 CD :: 29.645 CE :: 41.852 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 :: 8.559 HA :: 4.993 HB2 :: 1.790 HB3 :: 1.666 HG2 :: 1.437 HG3 :: 1.344 HD2 :: 1.510 HD3 :: 1.510 HE2 :: 2.708 HE3 :: 2.708 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 :: 124.031 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.66 K 0.17 G 0.16 C Shift Assignments>> C :: 176.608 CA :: 57.888 CB :: 30.867 CG :: 28.510 CD :: 43.606 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 :: 9.077 HA :: 4.344 HB2 :: 1.670 HB3 :: 1.915 HG2 :: 1.739 HG3 :: 1.494 HD2 :: 3.264 HD3 :: 3.212 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 :: 123.200 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.V99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.568 CA :: 62.682 CB :: 32.593 CG1 :: 21.337 CG2 :: 21.319 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 :: 7.906 HA :: 4.094 HB :: 1.824 HG11 :: 0.936 HG12 :: 0.936 HG13 :: 0.936 HG21 :: 0.901 HG22 :: 0.901 HG23 :: 0.901 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 :: 122.230 Ave N Shift Values>> N :: 121.14(4.54) 1.K100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.85 R 0.13 C Shift Assignments>> C :: 175.816 CA :: 56.158 CB :: 33.221 CG :: 24.719 CD :: 29.158 CE :: 41.938 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 :: 8.555 HA :: 4.347 HB2 :: 1.819 HB3 :: 1.750 HG2 :: 1.451 HG3 :: 1.390 HD2 :: 1.706 HD3 :: 1.706 HE2 :: 3.005 HE3 :: 3.005 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 :: 126.206 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.89 R 0.05 G 0.02 A 0.02 HN Overlap>> 1.A102 1.A102 C Shift Assignments>> C :: 176.856 CA :: 54.858 CB :: 42.492 CG :: 26.907 CD1 :: 24.936 CD2 :: 23.591 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 :: 8.415 HA :: 4.347 HB2 :: 1.635 HB3 :: 1.601 HG :: 1.675 HD11 :: 0.952 HD12 :: 0.952 HD13 :: 0.952 HD21 :: 0.893 HD22 :: 0.893 HD23 :: 0.893 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 :: 125.188 Ave N Shift Values>> N :: 121.86(3.9) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 M 0.1 HN Overlap>> 1.L101 1.L101 C Shift Assignments>> C :: 177.251 CA :: 52.366 CB :: 19.115 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.342 HA :: 4.276 HB1 :: 1.391 HB2 :: 1.391 HB3 :: 1.391 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.225 Ave N Shift Values>> N :: 123.23(3.54) 1.A103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.1 C Shift Assignments>> C :: 177.412 CA :: 52.419 CB :: 19.115 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.253 HA :: 4.275 HB1 :: 1.391 HB2 :: 1.391 HB3 :: 1.391 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.261 Ave N Shift Values>> N :: 123.23(3.54) 1.A104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.1 C Shift Assignments>> C :: 177.556 CA :: 52.483 CB :: 19.180 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.240 HA :: 4.265 HB1 :: 1.391 HB2 :: 1.391 HB3 :: 1.391 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.563 Ave N Shift Values>> N :: 123.23(3.54) 1.L105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.9 R 0.04 A 0.03 G 0.01 HN Overlap>> 1.GGL20 1.GGL20 C Shift Assignments>> C :: 177.227 CA :: 55.066 CB :: 42.253 CG :: 26.893 CD1 :: 24.928 CD2 :: 23.350 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 :: 8.137 HA :: 4.294 HB2 :: 1.607 HB3 :: 1.527 HG :: 1.609 HD11 :: 0.916 HD12 :: 0.916 HD13 :: 0.916 HD21 :: 0.852 HD22 :: 0.852 HD23 :: 0.852 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 :: 120.674 Ave N Shift Values>> N :: 121.86(3.9) 1.E106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 M 0.16 Q 0.11 K 0.09 I 0.03 C Shift Assignments>> C :: 176.003 CA :: 56.494 CB :: 30.312 CG :: 36.106 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 :: 8.267 HA :: 4.203 HB2 :: 1.915 HB3 :: 1.864 HG2 :: 2.203 HG3 :: 2.136 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 :: 121.017 Ave N Shift Values>> N :: 120.67(3.48) 1.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 R 0.18 W 0.14 E 0.14 Q 0.13 M 0.1 K 0.08 C Shift Assignments>> C :: 174.976 CA :: 56.103 CB :: 30.636 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 :: 8.248 HA :: 4.553 HB2 :: 2.992 HB3 :: 2.992 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 :: 119.897 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H108 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H109 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H110 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.18 R 0.18 W 0.14 E 0.14 Q 0.13 M 0.11 K 0.08 C Shift Assignments>> C :: 173.988 CA :: 56.028 CB :: 30.665 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>> HA :: 4.594 HB2 :: 2.994 HB3 :: 2.944 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) 1.H112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 W 0.17 E 0.16 H 0.16 Q 0.12 M 0.08 K 0.08 V 0.01 I 0.01 C Shift Assignments>> C :: 179.202 CA :: 57.401 CB :: 30.636 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 :: 8.001 HA :: 4.415 HB2 :: 3.174 HB3 :: 3.047 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 :: 125.430 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 2.O1F1 Overall Status: Residue type O1F not supported. ########################################################################### Overall Results: #Consistent: 105 #Clerical: 0 #Suspicious: 6 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 108 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 111 #Suspicious: 0 C Shift Results: #Consistent: 468 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 748 #Duplicate: 0 #Unknown: 0 #Suspicious: 12 #Anomalous: 0 N Shift Results: #Consistent: 109 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q6 HB3 = -0.183(S), Expected = 2.02, Std = 0.2800, ChiSquare = 3.6077e-15 1.Q6 HG3 = 0.656(S), Expected = 2.29, Std = 0.2900, ChiSquare = 1.7558e-08 1.F36 HD1 = 5.499(S), Expected = 7.06, Std = 0.3100, ChiSquare = 4.7664e-07 1.F36 HD2 = 5.499(S), Expected = 7.06, Std = 0.3100, ChiSquare = 4.7664e-07 1.A41 HB1 = -0.186(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4693e-09 1.A41 HB2 = -0.186(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4693e-09 1.A41 HB3 = -0.186(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4693e-09 1.V57 HG21 = -0.565(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.0881e-06 1.V57 HG22 = -0.565(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.0881e-06 1.V57 HG23 = -0.565(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.0881e-06 1.F66 HZ = 5.314(S), Expected = 7.00, Std = 0.4200, ChiSquare = 5.9626e-05 1.V81 HB = 0.544(S), Expected = 1.98, Std = 0.3200, ChiSquare = 7.2064e-06