Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Consistent H Shift Assignments>> H :: 7.796 HA :: 4.804 HB2 :: 2.793(S) 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 :: 114.830 Ave N Shift Values>> N :: 116.28(3.52) 1.F3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.3 Y 0.26 I 0.14 C 0.13 K 0.06 L 0.05 D 0.02 C Shift Assignments>> C :: 175.838 CA :: 59.241 CB :: 40.650 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 :: 4.540 HB2 :: 2.941 HB3 :: 2.804 HD1 :: 6.912 HE1 :: 6.991 HZ :: 7.114 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.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 M 0.29 E 0.09 Q 0.01 C Shift Assignments>> C :: 174.324 CA :: 54.314 CB :: 33.758 CG :: 35.876 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.018 HA :: 4.911 HB2 :: 2.090 HB3 :: 2.090 HG2 :: 2.308 HG3 :: 2.308 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 :: 121.551 Ave N Shift Values>> N :: 120.67(3.48) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.43 R 0.09 C Shift Assignments>> C :: 176.308 CA :: 57.127 CB :: 31.764 CG :: 25.202 CD :: 29.441 CE :: 41.672 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 :: 8.794 HA :: 3.499 HB2 :: 1.482 HB3 :: 1.018 HG2 :: 0.772 HG3 :: 0.772 HD2 :: 1.356 HD3 :: 1.356 HE2 :: 2.686 HE3 :: 2.593 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 :: 126.813 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.41 HN Overlap>> 1.E92 1.E92 C Shift Assignments>> C :: 173.567 CA :: 59.971 CB :: 40.497 CG1 :: 28.014 CG2 :: 17.478 CD1 :: 13.796 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 :: 9.026 HA :: 4.500 HB :: 1.470 HG12 :: 1.177 HG13 :: 1.043 HG21 :: 0.579 HG22 :: 0.579 HG23 :: 0.579 HD11 :: 0.561 HD12 :: 0.561 HD13 :: 0.561 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 :: 125.884 Ave N Shift Values>> N :: 121.46(4.28) 1.C7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.15 Q 0.14 C 0.12 K 0.12 W 0.1 H 0.1 L 0.09 E 0.08 I 0.03 M 0.01 C Shift Assignments>> C :: 171.424 CA :: 56.833 CB :: 27.934 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.424 HA :: 4.568 HB2 :: 3.109 HB3 :: 2.304 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 :: 114.276 Ave N Shift Values>> N :: 120.17(4.64) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 176.173 CA :: 56.800 CB :: 65.927 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.075 HA :: 5.486 HB2 :: 3.924 HB3 :: 3.924 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 :: 115.400 Ave N Shift Values>> N :: 116.28(3.52) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.41 R 0.04 HN Overlap>> 1.F20 1.F20 C Shift Assignments>> C :: 178.456 CA :: 58.011 CB :: 41.937 CG :: 27.322 CD1 :: 25.203 CD2 :: 23.361 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 :: 9.251 HA :: 4.057 HB2 :: 1.620 HB3 :: 1.620 HG :: 0.851 HD11 :: 0.895 HD12 :: 0.895 HD13 :: 0.895 HD21 :: 0.895 HD22 :: 0.895 HD23 :: 0.895 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 :: 125.471 Ave N Shift Values>> N :: 121.86(3.9) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.21 D 0.21 K 0.17 F 0.14 Y 0.11 C 0.06 N 0.03 R 0.02 I 0.01 C Shift Assignments>> C :: 176.718 CA :: 55.846 CB :: 41.285 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 :: 8.220 HA :: 4.490 HB2 :: 2.657 HB3 :: 2.657 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 :: 115.068 Ave N Shift Values>> N :: 120.65(3.86) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 R 0.27 D 0.11 K 0.11 F 0.07 C 0.05 Y 0.04 G 0.02 C Shift Assignments>> C :: 179.724 CA :: 55.739 CB :: 42.954 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 :: 7.817 HA :: 4.681 HB2 :: 3.061 HB3 :: 3.061 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 :: 115.814 Ave N Shift Values>> N :: 120.65(3.86) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 I 0.35 A 0.02 C Shift Assignments>> C :: 173.293 CA :: 57.884 CB :: 40.880 CG1 :: 28.694 CG2 :: 17.354 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 :: 7.503 HA :: 4.645 HB :: 1.734 HG12 :: 1.232 HG13 :: 1.232 HG21 :: 0.984 HG22 :: 0.984 HG23 :: 0.984 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 :: 118.186 Ave N Shift Values>> N :: 121.46(4.28) 1.W13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.16 Q 0.14 R 0.14 W 0.12 E 0.12 C 0.11 K 0.09 M 0.06 C Shift Assignments>> C :: 175.981 CA :: 55.486 CB :: 29.929 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 :: 8.385 HA :: 4.865 HB2 :: 3.364 HB3 :: 3.112 HE1 :: 10.013 HE3 :: 7.653 HZ2 :: 7.498 HZ3 :: 7.131 HH2 :: 7.223 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 :: 128.151 NE1 :: 128.725 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.83 C 0.16 C Shift Assignments>> C :: 177.702 CA :: 64.550 CB :: 31.333 CG1 :: 21.116 CG2 :: 21.116 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 :: 8.002 HA :: 3.685 HB :: 1.927 HG11 :: 0.873 HG12 :: 0.873 HG13 :: 0.873 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 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 :: 119.590 Ave N Shift Values>> N :: 121.14(4.54) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.11 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.466 CA :: 45.158 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.682 HA2 :: 4.432 HA3 :: 3.780 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.616 Ave N Shift Values>> N :: 109.67(3.87) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 M 0.28 E 0.21 C Shift Assignments>> C :: 173.462 CA :: 54.883 CB :: 32.665 CG :: 36.678 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 :: 8.196 HA :: 4.961 HB2 :: 2.193 HB3 :: 2.193 HG2 :: 2.388 HG3 :: 2.388 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 :: 119.595 Ave N Shift Values>> N :: 120.67(3.48) 1.M17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 C 0.26 Q 0.19 K 0.03 E 0.01 C Shift Assignments>> C :: 174.376 CA :: 53.671 CB :: 33.030 CG :: 31.464 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 :: 8.500 HA :: 5.808 HB2 :: 1.750 HB3 :: 1.573 HG2 :: 2.520 HG3 :: 2.322 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 :: 115.439 Ave N Shift Values>> N :: 120.09(3.57) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 M 0.17 E 0.08 C Shift Assignments>> C :: 173.533 CA :: 55.382 CB :: 34.271 CG :: 35.956 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 :: 8.974 HA :: 4.569 HB2 :: 2.005 HB3 :: 1.751 HG2 :: 2.005 HG3 :: 2.005 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 :: 121.146 Ave N Shift Values>> N :: 120.67(3.48) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 174.249 CA :: 63.085 CB :: 69.294 CG2 :: 22.699 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 :: 8.844 HA :: 5.218 HB :: 3.834 HG21 :: 1.082 HG22 :: 1.082 HG23 :: 1.082 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 :: 121.170 Ave N Shift Values>> N :: 115.42(4.75) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.28 G 0.17 C 0.07 F 0.06 D 0.04 Y 0.03 K 0.01 HN Overlap>> 1.L9 1.L9 C Shift Assignments>> C :: 173.433 CA :: 56.771 CB :: 44.057 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 :: 9.262 HA :: 4.746 HB2 :: 3.093 HB3 :: 2.350 HD1 :: 6.917 HE1 :: 7.055 HZ :: 7.168 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 :: 125.486 Ave N Shift Values>> N :: 120.45(4.18) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.31 E 0.17 Q 0.01 C Shift Assignments>> C :: 177.119 CA :: 54.581 CB :: 33.048 CG :: 36.332 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 :: 8.571 HA :: 5.336 HB2 :: 1.956 HB3 :: 1.956 HG2 :: 2.144 HG3 :: 2.144 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 :: 119.658 Ave N Shift Values>> N :: 120.67(3.48) 1.T22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 177.519 CA :: 61.113 CB :: 69.753 CG2 :: 21.727 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 :: 8.683 HA :: 4.663 HB :: 4.491 HG21 :: 0.933 HG22 :: 0.933 HG23 :: 0.933 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 :: 114.246 Ave N Shift Values>> N :: 115.42(4.75) 1.S23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.751 CA :: 61.683 CB :: 62.661 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.949 HA :: 4.156 HB2 :: 3.971 HB3 :: 3.971 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 :: 117.499 Ave N Shift Values>> N :: 116.28(3.52) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.32 L 0.13 F 0.06 C 0.06 Y 0.05 K 0.01 C Shift Assignments>> C :: 177.090 CA :: 52.877 CB :: 40.304 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 :: 7.903 HA :: 4.709 HB2 :: 3.047 HB3 :: 2.550 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 :: 118.975 Ave N Shift Values>> N :: 120.65(3.86) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.14 R 0.03 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.440 CA :: 44.989 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.024 HA2 :: 4.257 HA3 :: 3.689 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.073 Ave N Shift Values>> N :: 109.67(3.87) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 173.658 CA :: 64.688 CB :: 67.265 CG2 :: 21.100 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 :: 7.815 HA :: 3.967 HB :: 4.221 HG21 :: 1.058 HG22 :: 1.058 HG23 :: 1.058 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 :: 120.111 Ave N Shift Values>> N :: 115.42(4.75) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.27 M 0.17 Q 0.13 K 0.07 C Shift Assignments>> C :: 174.639 CA :: 55.278 CB :: 30.509 CG :: 35.594 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 :: 8.730 HA :: 4.917 HB2 :: 1.951 HB3 :: 1.657 HG2 :: 2.499 HG3 :: 2.242 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 :: 126.418 Ave N Shift Values>> N :: 120.67(3.48) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 V 0.42 C Shift Assignments>> C :: 173.484 CA :: 60.785 CB :: 35.635 CG1 :: 22.156 CG2 :: 20.641 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 :: 9.325 HA :: 4.418 HB :: 1.747 HG11 :: 0.496 HG12 :: 0.496 HG13 :: 0.496 HG21 :: 0.496 HG22 :: 0.496 HG23 :: 0.496 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 :: 122.741 Ave N Shift Values>> N :: 121.14(4.54) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 G 0.29 C 0.17 A 0.03 C Shift Assignments>> C :: 174.376 CA :: 54.037 CB :: 44.293 CG :: 26.048 CD1 :: 23.510 CD2 :: 23.510 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 :: 9.110 HA :: 4.747 HB2 :: 1.805 HB3 :: 1.449 HG :: 1.271 HD11 :: 0.783 HD12 :: 0.783 HD13 :: 0.783 HD21 :: 0.783 HD22 :: 0.783 HD23 :: 0.783 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 :: 128.193 Ave N Shift Values>> N :: 121.86(3.9) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 I 0.28 A 0.04 C Shift Assignments>> C :: 174.715 CA :: 57.696 CB :: 36.737 CG1 :: 27.033 CG2 :: 17.531 CD1 :: 10.725 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 :: 9.225 HA :: 5.075 HB :: 2.194 HG12 :: 1.561 HG13 :: 1.319 HG21 :: 0.764 HG22 :: 0.764 HG23 :: 0.764 HD11 :: 0.764 HD12 :: 0.764 HD13 :: 0.764 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 :: 128.022 Ave N Shift Values>> N :: 121.46(4.28) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 V 0.45 C Shift Assignments>> C :: 173.858 CA :: 59.921 CB :: 34.837 CG1 :: 21.347 CG2 :: 21.347 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 :: 8.839 HA :: 4.451 HB :: 1.946 HG11 :: 0.781 HG12 :: 0.781 HG13 :: 0.781 HG21 :: 0.624 HG22 :: 0.624 HG23 :: 0.624 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 :: 124.581 Ave N Shift Values>> N :: 121.14(4.54) 1.N32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.71 C 0.14 D 0.05 Y 0.02 F 0.02 M 0.02 E 0.01 C Shift Assignments>> C :: 174.212 CA :: 51.016 CB :: 37.547 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 :: 8.279 HA :: 4.996 HB2 :: 3.679 HB3 :: 2.113 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 :: 123.046 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.129 CA :: 56.700 CB :: 63.668 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.880 HA :: 5.046 HB2 :: 4.356 HB3 :: 4.003 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 :: 117.144 Ave N Shift Values>> N :: 116.28(3.52) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.32 I 0.16 K 0.05 Q 0.03 M 0.01 C Shift Assignments>> C :: 177.598 CA :: 59.856 CB :: 29.683 CG :: 36.158 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.448 HA :: 3.866 HB2 :: 2.016 HB3 :: 2.016 HG2 :: 2.252 HG3 :: 2.252 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 :: 130.995 Ave N Shift Values>> N :: 120.67(3.48) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.36 M 0.12 Q 0.05 K 0.04 I 0.03 C Shift Assignments>> C :: 178.071 CA :: 57.837 CB :: 30.719 CG :: 36.057 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 :: 8.067 HA :: 4.144 HB2 :: 1.587 HB3 :: 1.369 HG2 :: 2.062 HG3 :: 1.793 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 :: 114.684 Ave N Shift Values>> N :: 120.67(3.48) 1.H36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.15 H 0.15 M 0.15 C 0.12 W 0.11 K 0.1 E 0.09 Q 0.09 C Shift Assignments>> C :: 174.766 CA :: 55.285 CB :: 31.195 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 :: 7.711 HA :: 4.984 HB2 :: 3.532 HB3 :: 2.767 HD2 :: 7.331 HE1 :: 8.499 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 :: 111.825 ND1 :: 179.565 NE2 :: 173.544 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.2 R 0.08 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.466 CA :: 44.686 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.291 HA2 :: 4.259 HA3 :: 4.006 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.130 Ave N Shift Values>> N :: 109.67(3.87) 1.V38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 175.654 CA :: 63.805 CB :: 31.139 CG1 :: 21.950 CG2 :: 21.950 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 :: 8.206 HA :: 4.532 HB :: 1.801 HG11 :: 0.776 HG12 :: 0.776 HG13 :: 0.776 HG21 :: 0.776 HG22 :: 0.776 HG23 :: 0.776 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 :: 120.239 Ave N Shift Values>> N :: 121.14(4.54) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 A 0.46 G 0.02 K 0.02 R 0.01 C Shift Assignments>> C :: 173.370 CA :: 52.645 CB :: 36.427 CG :: 22.336 CD :: 27.430 CE :: 41.984 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 :: 9.026 HA :: 4.528 HB2 :: 1.636 HB3 :: 1.301 HG2 :: 0.751 HG3 :: 0.751 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.983 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.37 A 0.33 C 0.21 K 0.02 G 0.02 P 0.02 C Shift Assignments>> C :: 175.333 CA :: 49.714 CB :: 23.183 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.061 HA :: 5.613 HB1 :: 1.142 HB2 :: 1.142 HB3 :: 1.142 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.981 Ave N Shift Values>> N :: 123.23(3.54) 1.Y41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.18 C 0.05 R 0.01 F 0.01 D 0.01 C Shift Assignments>> C :: 175.897 CA :: 55.416 CB :: 45.630 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 :: 9.384 HA :: 5.914 HB2 :: 3.227 HB3 :: 2.411 HD1 :: 6.816 HE1 :: 6.537 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 :: 119.636 Ave N Shift Values>> N :: 120.52(4.2) 1.Q42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.23 M 0.16 K 0.16 E 0.13 C Shift Assignments>> C :: 171.804 CA :: 55.731 CB :: 30.240 CG :: 34.291 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 :: 8.080 HA :: 4.713 HB2 :: 2.167 HB3 :: 2.013 HG2 :: 2.648 HG3 :: 2.648 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 :: 116.548 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.77 L 0.11 C 0.06 M 0.03 C Shift Assignments>> C :: 179.241 CA :: 53.315 CB :: 20.816 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.930 HA :: 4.465 HB1 :: 1.239 HB2 :: 1.239 HB3 :: 1.239 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.405 Ave N Shift Values>> N :: 123.23(3.54) 1.M44 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C45 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P46 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H47 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q48 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E49 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.I50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> C 0.54 I 0.29 G 0.11 A 0.03 L 0.01 C Shift Assignments>> C :: 175.498 CA :: 58.820 CB :: 42.699 CG2 :: 18.553 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) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.67 C 0.3 A 0.01 C Shift Assignments>> C :: 179.724 CA :: 55.699 CB :: 41.957 CG :: 25.466 CD1 :: 23.529 CD2 :: 23.529 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 :: 8.732 HA :: 4.509 HB2 :: 1.658 HB3 :: 1.658 HG :: 1.572 HD11 :: 0.881 HD12 :: 0.881 HD13 :: 0.881 HD21 :: 0.881 HD22 :: 0.881 HD23 :: 0.881 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 :: 128.195 Ave N Shift Values>> N :: 121.86(3.9) 1.L52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 L 0.39 R 0.17 G 0.02 C Shift Assignments>> C :: 178.978 CA :: 57.833 CB :: 42.582 CG :: 27.613 CD1 :: 25.766 CD2 :: 25.766 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 :: 8.802 HA :: 4.216 HB2 :: 1.827 HB3 :: 1.074 HG :: 0.721 HD11 :: 0.601 HD12 :: 0.601 HD13 :: 0.601 HD21 :: 0.601 HD22 :: 0.601 HD23 :: 0.601 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 :: 129.316 Ave N Shift Values>> N :: 121.86(3.9) 1.S53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.512 CA :: 61.152 CB :: 61.227 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.622 HA :: 4.078 HB2 :: 3.713 HB3 :: 3.576 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 :: 112.421 Ave N Shift Values>> N :: 116.28(3.52) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.39 I 0.08 K 0.05 M 0.02 Q 0.01 C Shift Assignments>> C :: 176.909 CA :: 56.846 CB :: 29.515 CG :: 37.055 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 :: 7.156 HA :: 4.447 HB2 :: 2.039 HB3 :: 2.269 HG2 :: 2.352 HG3 :: 2.352 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 :: 119.135 Ave N Shift Values>> N :: 120.67(3.48) 1.G55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.41 L 0.26 R 0.17 C 0.04 F 0.03 D 0.03 Y 0.01 C Shift Assignments>> C :: 172.380 CA :: 44.317 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.426 HA2 :: 4.420 HA3 :: 4.280 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.229 Ave N Shift Values>> N :: 109.67(3.87) 1.S56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.92 T 0.07 C Shift Assignments>> C :: 172.529 CA :: 56.390 CB :: 66.357 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.520 HA :: 4.987 HB2 :: 3.901 HB3 :: 3.791 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 :: 114.762 Ave N Shift Values>> N :: 116.28(3.52) 1.Y57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 C 0.13 Y 0.12 D 0.12 F 0.1 L 0.03 E 0.02 M 0.02 I 0.01 C Shift Assignments>> C :: 174.225 CA :: 54.254 CB :: 38.269 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 :: 9.050 HA :: 5.930 HB2 :: 3.440 HB3 :: 3.042 HD1 :: 6.833 HE1 :: 6.417 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 :: 125.375 Ave N Shift Values>> N :: 120.52(4.2) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 M 0.35 E 0.18 Q 0.04 HN Overlap>> 1.A110 1.A110 C Shift Assignments>> C :: 177.096 CA :: 55.531 CB :: 32.803 CG :: 35.656 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 :: 8.322 HA :: 4.460 HB2 :: 2.014 HB3 :: 2.014 HG2 :: 2.269 HG3 :: 2.269 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 :: 126.143 Ave N Shift Values>> N :: 120.67(3.48) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 C 0.07 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 175.492 CA :: 47.286 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.166 HA2 :: 3.917 HA3 :: 3.901 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.109 Ave N Shift Values>> N :: 109.67(3.87) 1.G60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.098 CA :: 45.577 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.575 HA2 :: 4.332 HA3 :: 4.074 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.631 Ave N Shift Values>> N :: 109.67(3.87) 1.V61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 C Shift Assignments>> C :: 176.713 CA :: 61.884 CB :: 34.651 CG1 :: 21.577 CG2 :: 21.577 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 :: 7.834 HA :: 4.790 HB :: 2.218 HG11 :: 0.949 HG12 :: 0.949 HG13 :: 0.949 HG21 :: 0.949 HG22 :: 0.949 HG23 :: 0.949 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 :: 121.036 Ave N Shift Values>> N :: 121.14(4.54) 1.I62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 175.271 CA :: 61.066 CB :: 40.897 CG1 :: 28.110 CG2 :: 16.966 CD1 :: 14.304 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 :: 9.377 HA :: 4.936 HB :: 1.777 HG12 :: 1.521 HG13 :: 1.521 HG21 :: 0.840 HG22 :: 0.840 HG23 :: 0.840 HD11 :: 0.490 HD12 :: 0.490 HD13 :: 0.490 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 :: 132.534 Ave N Shift Values>> N :: 121.46(4.28) 1.T63 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C64 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R65 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A66 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H67 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L68 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.W69 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.9 T 0.09 C Shift Assignments>> C :: 175.457 CA :: 58.218 CB :: 72.360 CG2 :: 23.657 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 :: 8.079 HA :: 5.759 HB :: 3.992 HG21 :: 1.380 HG22 :: 1.380 HG23 :: 1.380 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 :: 109.198 Ave N Shift Values>> N :: 115.42(4.75) 1.F71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.33 L 0.26 K 0.08 F 0.08 D 0.07 C 0.05 Y 0.05 G 0.03 C Shift Assignments>> C :: 174.309 CA :: 56.612 CB :: 43.238 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 :: 9.306 HA :: 5.050 HB2 :: 2.546 HB3 :: 2.546 HD1 :: 6.672 HE1 :: 6.898 HZ :: 7.418 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 :: 117.988 Ave N Shift Values>> N :: 120.45(4.18) 1.N72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.5 N 0.38 C 0.1 C Shift Assignments>> C :: 175.776 CA :: 53.999 CB :: 41.019 CG :: 177.257 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 :: 8.651 HA :: 4.897 HB2 :: 2.995 HB3 :: 2.821 HD21 :: 7.475 HD22 :: 6.728 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 :: 121.637 ND2 :: 112.078 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.25 C 0.13 D 0.12 L 0.08 N 0.06 I 0.05 HN Overlap>> 1.V93 1.V93 C Shift Assignments>> C :: 177.460 CA :: 56.755 CB :: 39.560 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 :: 8.739 HA :: 4.040 HB2 :: 3.033 HB3 :: 2.691 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 :: 125.709 Ave N Shift Values>> N :: 120.65(3.86) 1.G74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.1 C 0.02 R 0.01 F 0.01 C Shift Assignments>> C :: 174.428 CA :: 45.245 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.522 HA2 :: 3.426 HA3 :: 2.971 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.049 Ave N Shift Values>> N :: 109.67(3.87) 1.T75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.77 C 0.22 C Shift Assignments>> C :: 175.902 CA :: 60.553 CB :: 72.050 CG2 :: 20.914 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 :: 7.406 HA :: 4.636 HB :: 4.132 HG21 :: 1.083 HG22 :: 1.083 HG23 :: 1.083 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 :: 105.980 Ave N Shift Values>> N :: 115.42(4.75) 1.G76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 173.682 CA :: 46.088 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.311 HA2 :: 3.896 HA3 :: 3.057 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.218 Ave N Shift Values>> N :: 109.67(3.87) 1.H77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.14 K 0.14 W 0.13 E 0.13 H 0.13 C 0.12 R 0.1 M 0.03 I 0.02 C Shift Assignments>> C :: 175.604 CA :: 57.118 CB :: 29.234 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 :: 8.581 HA :: 4.471 HB2 :: 3.225 HB3 :: 3.225 HD2 :: 7.415 HE1 :: 8.783 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 :: 120.110 ND1 :: 178.850 NE2 :: 172.873 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 174.914 CA :: 47.200 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.716 HA2 :: 4.194 HA3 :: 3.946 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.623 Ave N Shift Values>> N :: 109.67(3.87) 1.I79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.8 C 0.19 C Shift Assignments>> C :: 175.367 CA :: 63.405 CB :: 37.374 CG1 :: 27.729 CG2 :: 17.186 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 :: 8.601 HA :: 3.950 HB :: 1.735 HG12 :: 0.947 HG13 :: 0.882 HG21 :: 0.797 HG22 :: 0.797 HG23 :: 0.797 HD11 :: 0.814 HD12 :: 0.814 HD13 :: 0.814 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 :: 128.964 Ave N Shift Values>> N :: 121.46(4.28) 1.N80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.32 L 0.09 C 0.07 F 0.03 Y 0.02 C Shift Assignments>> C :: 171.800 CA :: 50.324 CB :: 40.552 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 :: 7.031 HA :: 4.618 HB2 :: 2.745 HB3 :: 2.455 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.492 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.94 A 0.04 P 0.01 C Shift Assignments>> C :: 175.524 CA :: 62.930 CB :: 34.510 CG :: 23.813 CD :: 50.734 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 :: 4.434 HB2 :: 1.823 HB3 :: 1.718 HG2 :: 1.718 HG3 :: 1.718 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.D82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.22 L 0.17 F 0.07 C 0.05 Y 0.05 K 0.04 C Shift Assignments>> C :: 177.495 CA :: 53.165 CB :: 40.763 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 :: 7.872 HA :: 4.323 HB2 :: 2.985 HB3 :: 2.612 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 :: 114.683 Ave N Shift Values>> N :: 120.65(3.86) 1.D83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 D 0.29 L 0.1 F 0.07 C 0.06 Y 0.06 C Shift Assignments>> C :: 175.369 CA :: 52.936 CB :: 39.845 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 :: 7.931 HA :: 4.676 HB2 :: 2.899 HB3 :: 2.507 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 :: 117.627 Ave N Shift Values>> N :: 120.65(3.86) 1.C84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.15 R 0.15 E 0.13 W 0.13 Q 0.13 C 0.12 M 0.07 K 0.07 C Shift Assignments>> C :: 172.713 CA :: 56.170 CB :: 30.240 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.177 HA :: 4.933 HB2 :: 2.892 HB3 :: 2.892 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 :: 113.079 Ave N Shift Values>> N :: 120.17(4.64) 1.C85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.15 H 0.14 C 0.13 W 0.13 E 0.13 Q 0.1 M 0.09 K 0.08 V 0.01 C Shift Assignments>> C :: 172.551 CA :: 56.655 CB :: 30.867 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.428 HA :: 4.978 HB2 :: 2.860 HB3 :: 2.860 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 115.754 Ave N Shift Values>> N :: 120.17(4.64) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 A 0.34 C 0.19 C Shift Assignments>> C :: 176.646 CA :: 53.308 CB :: 41.700 CG :: 25.704 CD1 :: 22.893 CD2 :: 21.847 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 :: 8.624 HA :: 4.091 HB2 :: 1.555 HB3 :: 1.217 HG :: 1.388 HD11 :: 0.890 HD12 :: 0.890 HD13 :: 0.890 HD21 :: 0.890 HD22 :: 0.890 HD23 :: 0.890 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 :: 120.871 Ave N Shift Values>> N :: 121.86(3.9) 1.A87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.13 C 0.02 C Shift Assignments>> C :: 175.608 CA :: 53.008 CB :: 19.181 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.458 HA :: 4.205 HB1 :: 1.159 HB2 :: 1.159 HB3 :: 1.159 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.426 Ave N Shift Values>> N :: 123.23(3.54) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 M 0.37 E 0.2 Q 0.03 C Shift Assignments>> C :: 175.479 CA :: 54.492 CB :: 32.410 CG :: 35.892 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 :: 8.006 HA :: 4.969 HB2 :: 1.950 HB3 :: 1.950 HG2 :: 2.448 HG3 :: 2.448 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 :: 122.614 Ave N Shift Values>> N :: 120.67(3.48) 1.Y89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.16 Y 0.12 C 0.11 F 0.11 L 0.05 E 0.01 M 0.01 I 0.01 C Shift Assignments>> C :: 173.498 CA :: 54.348 CB :: 38.710 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 :: 8.478 HA :: 4.971 HB2 :: 2.990 HB3 :: 2.290 HD1 :: 6.703 HE1 :: 6.310 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 :: 126.869 Ave N Shift Values>> N :: 120.52(4.2) 1.P90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 174.985 CA :: 63.390 CB :: 32.808 CG :: 27.669 CD :: 50.403 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 :: 4.596 HB2 :: 2.432 HB3 :: 1.958 HG2 :: 1.958 HG3 :: 1.958 HD2 :: 4.344 HD3 :: 3.773 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.V91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 V 0.13 C Shift Assignments>> C :: 176.735 CA :: 59.645 CB :: 36.547 CG1 :: 23.318 CG2 :: 21.768 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 :: 8.069 HA :: 5.340 HB :: 1.952 HG11 :: 0.874 HG12 :: 0.874 HG13 :: 0.874 HG21 :: 0.874 HG22 :: 0.874 HG23 :: 0.874 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 :: 119.727 Ave N Shift Values>> N :: 121.14(4.54) 1.E92 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.46 M 0.35 E 0.14 Q 0.03 HN Overlap>> 1.I6 1.I6 C Shift Assignments>> C :: 174.236 CA :: 55.428 CB :: 33.224 CG :: 35.483 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 :: 8.944 HA :: 4.471 HB2 :: 1.378 HB3 :: 1.226(S) HG2 :: 1.634 HG3 :: 1.634 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 :: 125.926 Ave N Shift Values>> N :: 120.67(3.48) 1.V93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 HN Overlap>> 1.D73 1.D73 C Shift Assignments>> C :: 176.316 CA :: 61.738 CB :: 32.130 CG1 :: 21.128 CG2 :: 21.128 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 :: 8.650 HA :: 4.858 HB :: 1.984 HG11 :: 0.868 HG12 :: 0.868 HG13 :: 0.868 HG21 :: 0.868 HG22 :: 0.868 HG23 :: 0.868 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 :: 125.717 Ave N Shift Values>> N :: 121.14(4.54) 1.K94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.56 C 0.36 R 0.06 C Shift Assignments>> C :: 176.540 CA :: 54.765 CB :: 33.343 CG :: 24.084 CD :: 28.685 CE :: 41.521 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 :: 8.860 HA :: 4.616 HB2 :: 1.659 HB3 :: 1.659 HG2 :: 1.109 HG3 :: 0.997 HD2 :: 1.226 HD3 :: 1.103 HE2 :: 2.424 HE3 :: 2.355 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 :: 129.092 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 C 0.07 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 173.560 CA :: 47.293 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.961 HA2 :: 3.985 HA3 :: 3.631 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 117.270 Ave N Shift Values>> N :: 109.67(3.87) 1.D96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.26 K 0.16 F 0.07 N 0.05 R 0.05 Y 0.05 C 0.04 C Shift Assignments>> C :: 174.604 CA :: 54.330 CB :: 41.777 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 :: 8.706 HA :: 4.746 HB2 :: 3.019 HB3 :: 2.684 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 :: 124.127 Ave N Shift Values>> N :: 120.65(3.86) 1.D97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 L 0.28 R 0.09 C 0.05 D 0.04 F 0.02 Y 0.01 C Shift Assignments>> C :: 173.647 CA :: 54.722 CB :: 44.756 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 :: 8.094 HA :: 5.109 HB2 :: 3.119 HB3 :: 2.234 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 :: 118.986 Ave N Shift Values>> N :: 120.65(3.86) 1.I98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 174.220 CA :: 61.634 CB :: 37.896 CG1 :: 27.962 CG2 :: 17.570 CD1 :: 14.352 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 :: 4.255 HB :: 1.833 HG12 :: 1.385 HG13 :: 0.811 HG21 :: 0.597 HG22 :: 0.597 HG23 :: 0.597 HD11 :: 0.597 HD12 :: 0.597 HD13 :: 0.597 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 :: 120.562 Ave N Shift Values>> N :: 121.46(4.28) 1.Y99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.18 F 0.17 Y 0.14 C 0.08 K 0.07 N 0.07 I 0.01 C Shift Assignments>> C :: 175.183 CA :: 55.753 CB :: 40.660 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 :: 9.255 HA :: 5.402 HB2 :: 3.265 HB3 :: 2.678 HD1 :: 7.049 HE1 :: 6.745 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 :: 127.524 Ave N Shift Values>> N :: 120.52(4.2) 1.V100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 V 0.14 C Shift Assignments>> C :: 174.670 CA :: 59.034 CB :: 37.004 CG1 :: 21.481 CG2 :: 21.481 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 :: 8.863 HA :: 5.585 HB :: 1.693 HG11 :: 0.710 HG12 :: 0.710 HG13 :: 0.710 HG21 :: 0.710 HG22 :: 0.710 HG23 :: 0.710 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 115.939 Ave N Shift Values>> N :: 121.14(4.54) 1.S101 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.268 CA :: 55.220 CB :: 63.400 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.430 HA :: 4.894 HB2 :: 2.956(S) HB3 :: 1.816(S) 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 :: 118.844 Ave N Shift Values>> N :: 116.28(3.52) 1.T102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 175.501 CA :: 60.988 CB :: 69.224 CG2 :: 20.753 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 :: 8.495 HA :: 4.585 HB :: 4.329 HG21 :: 0.477 HG22 :: 0.477 HG23 :: 0.477 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 :: 114.116 Ave N Shift Values>> N :: 115.42(4.75) 1.K103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.42 R 0.14 C Shift Assignments>> C :: 178.186 CA :: 57.784 CB :: 32.163 CG :: 24.203 CD :: 28.944 CE :: 42.039 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 :: 7.350 HA :: 4.032 HB2 :: 1.768 HB3 :: 1.661 HG2 :: 1.424 HG3 :: 1.357 HD2 :: 1.654 HD3 :: 1.654 HE2 :: 2.972 HE3 :: 2.934 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 :: 122.560 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.321 CA :: 45.587 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.970 HA2 :: 4.103 HA3 :: 3.717 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.882 Ave N Shift Values>> N :: 109.67(3.87) 1.I105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 175.056 CA :: 60.223 CB :: 38.662 CG1 :: 27.002 CG2 :: 17.138 CD1 :: 13.023 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.570 HA :: 4.245 HB :: 1.766 HG12 :: 1.360 HG13 :: 1.075 HG21 :: 0.311 HG22 :: 0.311 HG23 :: 0.311 HD11 :: 0.932 HD12 :: 0.932 HD13 :: 0.932 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 :: 121.540 Ave N Shift Values>> N :: 121.46(4.28) 1.L106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.24 G 0.16 R 0.14 C 0.05 N 0.04 K 0.03 F 0.02 Y 0.01 C Shift Assignments>> C :: 173.778 CA :: 51.464 CB :: 43.012 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 :: 8.464 HA :: 4.967 HB2 :: 1.570 HB3 :: 1.570 HG :: 0.937 HD11 :: 0.299 HD12 :: 0.299 HD13 :: 0.299 HD21 :: 0.299 HD22 :: 0.299 HD23 :: 0.299 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 :: 130.368 Ave N Shift Values>> N :: 121.86(3.9) 1.P107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.63 C 0.36 C Shift Assignments>> C :: 176.186 CA :: 62.410 CB :: 32.910 CG :: 27.879 CD :: 50.424 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 :: 4.000 HB2 :: 2.125 HB3 :: 1.683 HG2 :: 1.918 HG3 :: 1.918 HD2 :: 3.559 HD3 :: 3.559 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.N108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 D 0.29 C 0.08 C Shift Assignments>> C :: 175.941 CA :: 52.942 CB :: 39.765 CG :: 176.964 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 :: 9.384 HA :: 4.953 HB2 :: 3.031 HB3 :: 2.839 HD21 :: 7.608 HD22 :: 6.928 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 :: 120.768 ND2 :: 112.553 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 C 0.38 R 0.06 G 0.01 C Shift Assignments>> C :: 175.636 CA :: 54.688 CB :: 35.116 CG :: 24.484 CD :: 28.957 CE :: 42.120 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 :: 8.595 HA :: 4.829 HB2 :: 1.804 HB3 :: 1.630 HG2 :: 1.383 HG3 :: 1.383 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 :: 121.917 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 M 0.03 C 0.02 L 0.01 HN Overlap>> 1.E58 1.E58 C Shift Assignments>> C :: 176.900 CA :: 51.882 CB :: 19.987 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.353 HA :: 4.490 HB1 :: 1.571 HB2 :: 1.571 HB3 :: 1.571 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.196 Ave N Shift Values>> N :: 123.23(3.54) 1.H111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.16 H 0.15 K 0.12 R 0.12 W 0.12 E 0.11 C 0.11 M 0.05 C Shift Assignments>> C :: 173.872 CA :: 55.321 CB :: 29.492 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 :: 8.502 HA :: 4.791 HB2 :: 3.386 HB3 :: 3.386 HD2 :: 7.277 HE1 :: 8.458 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 :: 117.975 ND1 :: 181.529 NE2 :: 173.452 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 179.106 CA :: 60.163 CB :: 64.665 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.280 HA :: 4.395 HB2 :: 3.963 HB3 :: 3.963 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 :: 122.481 Ave N Shift Values>> N :: 116.28(3.52) 2.FES1 Overall Status: Residue type FES not supported. ########################################################################### Overall Results: #Consistent: 109 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 97 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 15 Shift Relative Order (SRO) Results: #Consistent: 112 #Suspicious: 0 C Shift Results: #Consistent: 373 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 602 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 102 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S2 HB2 = 2.793(S), Expected = 3.88, Std = 0.2500, ChiSquare = 1.3738e-05 1.E92 HB3 = 1.226(S), Expected = 1.99, Std = 0.2300, ChiSquare = 8.9458e-04 1.S101 HB2 = 2.956(S), Expected = 3.88, Std = 0.2500, ChiSquare = 2.1902e-04 1.S101 HB3 = 1.816(S), Expected = 3.85, Std = 0.2700, ChiSquare = 4.9461e-14