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 0.49 I 0.35 A 0.14 C Shift Assignments>> CE :: 17.031 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>> HE1 :: 2.115 HE2 :: 2.115 HE3 :: 2.115 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.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.52 C 0.47 C Shift Assignments>> C :: 175.917 CA :: 56.734 CB :: 33.346 CG :: 24.499 CD :: 29.227 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>> HA :: 4.396 HB2 :: 1.863 HB3 :: 1.809 HG2 :: 1.457 HG3 :: 1.457 HD2 :: 1.703 HD3 :: 1.703 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.22 F 0.11 K 0.1 N 0.09 Y 0.08 C 0.06 R 0.01 C Shift Assignments>> C :: 176.371 CA :: 54.689 CB :: 41.071 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 :: 8.540 HA :: 4.643 HB2 :: 2.771 HB3 :: 2.700 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 :: 121.856 Ave N Shift Values>> N :: 120.65(3.86) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 174.559 CA :: 61.949 CB :: 69.600 CG2 :: 21.810 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 :: 8.019 HA :: 4.325 HB :: 4.297 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 :: 113.289 Ave N Shift Values>> N :: 115.42(4.75) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.23 K 0.13 F 0.1 Y 0.07 N 0.07 C 0.05 R 0.02 C Shift Assignments>> C :: 176.452 CA :: 54.735 CB :: 41.310 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 :: 8.335 HA :: 4.726 HB2 :: 2.733 HB3 :: 2.733 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 :: 122.781 Ave N Shift Values>> N :: 120.65(3.86) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.295 CA :: 58.804 CB :: 64.119 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.295 HA :: 4.520 HB2 :: 4.082 HB3 :: 3.975 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 :: 116.327 Ave N Shift Values>> N :: 116.28(3.52) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.34 I 0.17 K 0.05 Q 0.02 M 0.01 HN Overlap>> 1.K40 1.K40 C Shift Assignments>> C :: 177.879 CA :: 59.461 CB :: 29.578 CG :: 36.414 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 :: 8.619 HA :: 4.028 HB2 :: 2.105 HB3 :: 2.105 HG2 :: 2.338 HG3 :: 2.289 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 :: 122.995 Ave N Shift Values>> N :: 120.67(3.48) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.32 I 0.17 K 0.07 Q 0.03 M 0.01 C Shift Assignments>> C :: 178.714 CA :: 59.556 CB :: 29.335 CG :: 36.143 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 :: 8.368 HA :: 4.072 HB2 :: 2.087 HB3 :: 2.055 HG2 :: 2.365 HG3 :: 2.365 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 :: 118.674 Ave N Shift Values>> N :: 120.67(3.48) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 E 0.15 R 0.11 H 0.11 K 0.11 Q 0.1 I 0.09 V 0.03 M 0.03 HN Overlap>> 1.R51 1.R51 C Shift Assignments>> C :: 179.608 CA :: 59.354 CB :: 29.680 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 :: 7.981 HA :: 4.114 HB2 :: 2.194 HB3 :: 2.101 HG2 :: 2.371 HG3 :: 2.338 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 :: 119.072 Ave N Shift Values>> N :: 120.67(3.48) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 177.359 CA :: 64.841 CB :: 37.731 CG1 :: 29.242 CG2 :: 19.151 CD1 :: 13.433 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 :: 8.001 HA :: 3.831 HB :: 2.033 HG12 :: 1.731 HG13 :: 1.054 HG21 :: 1.008 HG22 :: 1.008 HG23 :: 1.008 HD11 :: 0.776 HD12 :: 0.776 HD13 :: 0.776 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 :: 121.284 Ave N Shift Values>> N :: 121.46(4.28) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 R 0.32 G 0.09 K 0.05 C Shift Assignments>> C :: 179.139 CA :: 60.530 CB :: 30.218 CG :: 28.310 CD :: 43.380 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 :: 8.388 HA :: 4.082 HB2 :: 2.064 HB3 :: 1.951 HG2 :: 1.724 HG3 :: 1.609 HD2 :: 3.159 HD3 :: 3.159 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 :: 120.688 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.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.33 K 0.11 I 0.1 Q 0.08 M 0.02 C Shift Assignments>> C :: 178.088 CA :: 58.874 CB :: 29.340 CG :: 35.747 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 :: 8.073 HA :: 4.147 HB2 :: 2.127 HB3 :: 2.076 HG2 :: 2.372 HG3 :: 2.372 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 :: 118.040 Ave N Shift Values>> N :: 120.67(3.48) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 A 0.41 I 0.03 C 0.02 C Shift Assignments>> C :: 179.212 CA :: 55.002 CB :: 18.075 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.803 HB1 :: 1.616 HB2 :: 1.616 HB3 :: 1.616 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.508 Ave N Shift Values>> N :: 123.23(3.54) 1.F14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.72 C 0.27 C Shift Assignments>> C :: 176.500 CA :: 61.075 CB :: 39.462 CD1 :: 131.802 CD2 :: 131.802 CE1 :: 130.966 CE2 :: 130.966 CZ :: 129.339 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 :: 8.028 HA :: 3.735 HB2 :: 2.902 HB3 :: 2.838 HD1 :: 6.770 HD2 :: 6.770 HE1 :: 7.031 HE2 :: 7.031 HZ :: 7.101 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 :: 116.334 Ave N Shift Values>> N :: 120.45(4.18) 1.R15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.38 K 0.12 M 0.01 C Shift Assignments>> C :: 179.083 CA :: 59.242 CB :: 30.459 CG :: 27.640 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 :: 7.827 HA :: 3.881 HB2 :: 1.958 HB3 :: 1.958 HG2 :: 1.853 HG3 :: 1.692 HD2 :: 3.258 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 :: 115.931 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.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 C Shift Assignments>> C :: 177.603 CA :: 65.465 CB :: 31.947 CG1 :: 20.697 CG2 :: 22.303 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 :: 7.747 HA :: 3.533 HB :: 1.850 HG11 :: 0.425 HG12 :: 0.425 HG13 :: 0.425 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 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 :: 117.649 Ave N Shift Values>> N :: 121.14(4.54) 1.F17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 C Shift Assignments>> C :: 176.128 CA :: 59.584 CB :: 39.075 CD1 :: 131.757 CD2 :: 131.757 CE1 :: 131.202 CE2 :: 131.202 CZ :: 129.594 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 :: 7.648 HA :: 4.405 HB2 :: 3.191 HB3 :: 2.714 HD1 :: 7.394 HD2 :: 7.394 HE1 :: 7.311 HE2 :: 7.311 HZ :: 7.158 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 :: 115.457 Ave N Shift Values>> N :: 120.45(4.18) 1.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.56 D 0.18 C 0.08 F 0.05 Y 0.05 L 0.04 C Shift Assignments>> C :: 177.665 CA :: 52.529 CB :: 38.973 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 :: 7.573 HA :: 4.936 HB2 :: 2.796 HB3 :: 2.029 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 :: 120.317 Ave N Shift Values>> N :: 120.65(3.86) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.42 R 0.14 C Shift Assignments>> C :: 177.882 CA :: 59.083 CB :: 32.590 CG :: 24.824 CD :: 28.584 CE :: 42.139 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 :: 7.940 HA :: 3.992 HB2 :: 1.923 HB3 :: 1.923 HG2 :: 1.590 HG3 :: 1.506 HD2 :: 1.725 HD3 :: 1.725 HE2 :: 3.000 HE3 :: 3.000 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 :: 125.122 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.26 L 0.08 F 0.07 C 0.07 Y 0.06 C Shift Assignments>> C :: 177.443 CA :: 53.114 CB :: 39.528 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 :: 8.323 HA :: 4.582 HB2 :: 2.990 HB3 :: 2.672 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 :: 113.660 Ave N Shift Values>> N :: 120.65(3.86) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 174.962 CA :: 47.207 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.653 HA2 :: 3.901 HA3 :: 3.817 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.701 Ave N Shift Values>> N :: 109.67(3.87) 1.N22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.6 D 0.13 C 0.09 Y 0.05 F 0.05 L 0.03 HN Overlap>> 1.Q65 1.Q65 C Shift Assignments>> C :: 176.271 CA :: 52.606 CB :: 38.483 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 :: 8.189 HA :: 4.756 HB2 :: 3.446 HB3 :: 2.755 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 :: 118.325 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 172.605 CA :: 45.571 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.504(S) HA2 :: 4.047 HA3 :: 3.383 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.977 Ave N Shift Values>> N :: 109.67(3.87) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.71 C 0.23 G 0.05 C Shift Assignments>> C :: 175.522 CA :: 56.261 CB :: 42.671 CD1 :: 133.439 CD2 :: 133.439 CE1 :: 118.228 CE2 :: 118.228 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.710 HA :: 5.284 HB2 :: 2.723 HB3 :: 2.671 HD1 :: 6.795 HD2 :: 6.795 HE1 :: 6.883 HE2 :: 6.883 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 :: 116.504 Ave N Shift Values>> N :: 120.52(4.2) 1.I25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.5 C 0.47 A 0.01 C Shift Assignments>> C :: 174.889 CA :: 58.626 CB :: 39.425 CG1 :: 25.934 CG2 :: 17.834 CD1 :: 11.627 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 :: 9.263 HA :: 5.193 HB :: 2.120 HG12 :: 0.969 HG13 :: 0.864 HG21 :: 0.900 HG22 :: 0.900 HG23 :: 0.900 HD11 :: 0.338 HD12 :: 0.338 HD13 :: 0.338 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.205 Ave N Shift Values>> N :: 121.46(4.28) 1.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 175.435 CA :: 56.668 CB :: 65.854 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.863 HA :: 5.087 HB2 :: 4.394 HB3 :: 3.999 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 :: 120.766 Ave N Shift Values>> N :: 116.28(3.52) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.26 I 0.07 C 0.03 C Shift Assignments>> C :: 179.013 CA :: 55.952 CB :: 18.219 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.723 HA :: 3.877 HB1 :: 1.453 HB2 :: 1.453 HB3 :: 1.453 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.241 Ave N Shift Values>> N :: 123.23(3.54) 1.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 A 0.44 I 0.03 C 0.03 C Shift Assignments>> CA :: 55.141 CB :: 18.482 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.248 HA :: 4.002 HB1 :: 1.411 HB2 :: 1.411 HB3 :: 1.411 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.512 Ave N Shift Values>> N :: 123.23(3.54) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.29 I 0.24 K 0.02 HN Overlap>> 1.Q68 1.Q68 C Shift Assignments>> C :: 178.750 CA :: 58.749 CB :: 29.265 CG :: 37.420 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 :: 7.603 HA :: 3.956 HB2 :: 2.237 HB3 :: 2.237 HG2 :: 2.372 HG3 :: 2.372 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 :: 118.892 Ave N Shift Values>> N :: 120.67(3.48) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.42 R 0.07 C Shift Assignments>> C :: 178.584 CA :: 57.837 CB :: 41.828 CG :: 27.019 CD1 :: 24.498 CD2 :: 26.047 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 :: 8.561 HA :: 3.901 HB2 :: 1.844 HB3 :: 1.422 HG :: 1.488 HD11 :: 0.676 HD12 :: 0.676 HD13 :: 0.676 HD21 :: 0.676 HD22 :: 0.676 HD23 :: 0.676 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 :: 121.080 Ave N Shift Values>> N :: 121.86(3.9) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 R 0.31 G 0.11 K 0.04 I 0.02 C Shift Assignments>> C :: 178.619 CA :: 60.041 CB :: 30.090 CD :: 43.548 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 :: 8.207 HA :: 3.768 HB2 :: 1.825 HB3 :: 1.825 HG2 :: 1.700 HG3 :: 1.550 HD2 :: 3.223 HD3 :: 3.088 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 :: 118.037 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.H32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.5 C 0.49 C Shift Assignments>> C :: 177.376 CA :: 58.836 CB :: 29.714 CD2 :: 120.167 CE1 :: 138.190 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 :: 7.494 HA :: 4.361 HB2 :: 3.269 HB3 :: 3.269 HD2 :: 7.164 HE1 :: 8.137 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 :: 117.686 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 178.010 CA :: 66.000 CB :: 31.809 CG1 :: 21.287 CG2 :: 22.764 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 :: 7.802 HA :: 3.205 HB :: 2.150 HG11 :: 0.575 HG12 :: 0.575 HG13 :: 0.575 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 :: 120.037 Ave N Shift Values>> N :: 121.14(4.54) 1.M34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 M 0.45 A 0.03 C Shift Assignments>> C :: 178.778 CA :: 57.521 CB :: 31.403 CG :: 32.690 CE :: 17.554 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 :: 8.141 HA :: 4.264 HB2 :: 2.167 HB3 :: 2.038 HG2 :: 2.691 HG3 :: 2.603 HE1 :: 2.029 HE2 :: 2.029 HE3 :: 2.029 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 :: 115.831 Ave N Shift Values>> N :: 120.09(3.57) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 176.967 CA :: 65.411 CB :: 69.011 CG2 :: 21.803 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 :: 8.013 HA :: 4.187 HB :: 4.299 HG21 :: 1.290 HG22 :: 1.290 HG23 :: 1.290 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 :: 113.637 Ave N Shift Values>> N :: 115.42(4.75) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.2 D 0.18 N 0.13 C 0.12 L 0.1 I 0.02 C Shift Assignments>> C :: 176.226 CA :: 55.859 CB :: 39.489 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 :: 7.862 HA :: 4.610 HB2 :: 2.838 HB3 :: 2.838 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 :: 121.306 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.26 R 0.09 A 0.03 G 0.02 C Shift Assignments>> C :: 177.516 CA :: 55.470 CB :: 42.650 CG :: 26.631 CD1 :: 26.004 CD2 :: 22.881 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 :: 7.826 HA :: 4.376 HB2 :: 1.805 HB3 :: 1.715 HG :: 1.805 HD11 :: 0.861 HD12 :: 0.861 HD13 :: 0.861 HD21 :: 0.861 HD22 :: 0.861 HD23 :: 0.861 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 :: 118.775 Ave N Shift Values>> N :: 121.86(3.9) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 174.634 CA :: 45.946 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.971 HA2 :: 4.088 HA3 :: 3.865 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.521 Ave N Shift Values>> N :: 109.67(3.87) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.27 M 0.15 Q 0.14 K 0.08 C Shift Assignments>> C :: 176.045 CA :: 55.843 CB :: 30.427 CG :: 35.533 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 :: 7.915 HA :: 4.368 HB2 :: 2.027 HB3 :: 1.812 HG2 :: 2.263 HG3 :: 2.174 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 :: 119.980 Ave N Shift Values>> N :: 120.67(3.48) 1.K40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.37 R 0.15 HN Overlap>> 1.E7 1.E7 C Shift Assignments>> C :: 175.726 CA :: 56.118 CB :: 32.127 CG :: 24.625 CD :: 29.210 CE :: 42.257 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 :: 8.528 HA :: 4.339 HB2 :: 1.836 HB3 :: 1.736 HG2 :: 1.421 HG3 :: 1.355 HD2 :: 1.679 HD3 :: 1.679 HE2 :: 2.999 HE3 :: 2.999 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 :: 122.935 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.39 L 0.33 C 0.19 R 0.05 A 0.01 C Shift Assignments>> C :: 177.838 CA :: 54.184 CB :: 44.763 CG :: 27.501 CD1 :: 26.593 CD2 :: 23.905 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 :: 7.923 HA :: 4.717 HB2 :: 1.563 HB3 :: 1.498 HG :: 1.585 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 HD21 :: 0.842 HD22 :: 0.842 HD23 :: 0.842 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 :: 123.734 Ave N Shift Values>> N :: 121.86(3.9) 1.T42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 175.438 CA :: 60.959 CB :: 71.134 CG2 :: 21.939 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 :: 9.031 HA :: 4.455 HB :: 4.728 HG21 :: 1.353 HG22 :: 1.353 HG23 :: 1.353 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 :: 114.170 Ave N Shift Values>> N :: 115.42(4.75) 1.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.28 C 0.14 I 0.09 L 0.07 D 0.06 N 0.01 K 0.01 C Shift Assignments>> C :: 178.378 CA :: 57.962 CB :: 39.884 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 :: 8.807 HA :: 4.197 HB2 :: 2.698 HB3 :: 2.607 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 :: 121.236 Ave N Shift Values>> N :: 120.65(3.86) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.28 I 0.26 K 0.04 Q 0.01 C Shift Assignments>> C :: 179.221 CA :: 59.901 CB :: 29.212 CG :: 36.649 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 :: 8.610 HA :: 4.109 HB2 :: 2.064 HB3 :: 1.969 HG2 :: 2.398 HG3 :: 2.344 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 :: 118.538 Ave N Shift Values>> N :: 120.67(3.48) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 E 0.25 I 0.18 M 0.02 C Shift Assignments>> C :: 179.734 CA :: 59.270 CB :: 30.408 CG :: 37.685 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 :: 7.738 HA :: 4.035 HB2 :: 2.365 HB3 :: 2.365 HG2 :: 2.295 HG3 :: 1.964 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 :: 120.593 Ave N Shift Values>> N :: 120.67(3.48) 1.V46 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 :: 177.445 CA :: 67.110 CB :: 31.570 CG1 :: 22.273 CG2 :: 24.118 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 :: 8.106 HA :: 3.628 HB :: 2.186 HG11 :: 0.961 HG12 :: 0.961 HG13 :: 0.961 HG21 :: 0.994 HG22 :: 0.994 HG23 :: 0.994 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 :: 120.969 Ave N Shift Values>> N :: 121.14(4.54) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.25 C 0.11 L 0.1 D 0.08 I 0.07 K 0.06 N 0.01 C Shift Assignments>> C :: 179.226 CA :: 57.852 CB :: 40.507 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 :: 8.177 HA :: 4.327 HB2 :: 2.789 HB3 :: 2.619 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 :: 119.530 Ave N Shift Values>> N :: 120.65(3.86) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.3 K 0.12 I 0.1 Q 0.09 M 0.01 C Shift Assignments>> C :: 178.205 CA :: 59.234 CB :: 29.336 CG :: 35.593 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 :: 7.914 HA :: 4.025 HB2 :: 2.133 HB3 :: 2.082 HG2 :: 2.368 HG3 :: 2.333 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 :: 119.482 Ave N Shift Values>> N :: 120.67(3.48) 1.M49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 M 0.4 C Shift Assignments>> C :: 179.177 CA :: 59.515 CB :: 33.782 CG :: 32.314 CE :: 17.063 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.882 HA :: 4.059 HB2 :: 2.315 HB3 :: 2.149 HG2 :: 2.792 HG3 :: 2.564 HE1 :: 1.998 HE2 :: 1.998 HE3 :: 1.998 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 :: 119.172 Ave N Shift Values>> N :: 120.09(3.57) 1.I50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 177.182 CA :: 64.559 CB :: 37.150 CG1 :: 29.022 CG2 :: 16.919 CD1 :: 12.545 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 :: 8.047 HA :: 3.660 HB :: 2.072 HG12 :: 1.656 HG13 :: 1.169 HG21 :: 0.853 HG22 :: 0.853 HG23 :: 0.853 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 :: 118.625 Ave N Shift Values>> N :: 121.46(4.28) 1.R51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.4 G 0.08 K 0.04 HN Overlap>> 1.E9 1.E9 C Shift Assignments>> C :: 179.161 CA :: 59.624 CB :: 30.056 CG :: 27.788 CD :: 43.412 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 :: 8.078 HA :: 4.024 HB2 :: 1.947 HB3 :: 1.885 HG2 :: 1.774 HG3 :: 1.630 HD2 :: 3.226 HD3 :: 3.226 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 :: 119.088 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.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 K 0.1 I 0.08 Q 0.07 M 0.03 C Shift Assignments>> C :: 177.438 CA :: 58.366 CB :: 29.588 CG :: 35.979 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 :: 7.781 HA :: 4.022 HB2 :: 2.068 HB3 :: 2.068 HG2 :: 2.475 HG3 :: 2.298 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 :: 115.805 Ave N Shift Values>> N :: 120.67(3.48) 1.A53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 L 0.08 C 0.05 M 0.03 C Shift Assignments>> C :: 178.059 CA :: 52.845 CB :: 20.722 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.504 HA :: 4.445 HB1 :: 1.506 HB2 :: 1.506 HB3 :: 1.506 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.505 Ave N Shift Values>> N :: 123.23(3.54) 1.D54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.27 L 0.15 F 0.07 C 0.06 Y 0.05 K 0.02 C Shift Assignments>> C :: 177.461 CA :: 53.137 CB :: 40.484 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 :: 8.156 HA :: 4.945 HB2 :: 2.840 HB3 :: 2.274 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 :: 118.588 Ave N Shift Values>> N :: 120.65(3.86) 1.I55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 176.809 CA :: 63.567 CB :: 38.083 CG1 :: 27.865 CG2 :: 17.797 CD1 :: 12.965 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 :: 7.770 HA :: 3.982 HB :: 2.022 HG12 :: 1.549 HG13 :: 1.341 HG21 :: 1.009 HG22 :: 1.009 HG23 :: 1.009 HD11 :: 0.940 HD12 :: 0.940 HD13 :: 0.940 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.090 Ave N Shift Values>> N :: 121.46(4.28) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.22 L 0.16 F 0.09 Y 0.07 C 0.06 K 0.03 C Shift Assignments>> C :: 177.502 CA :: 53.736 CB :: 40.501 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 :: 8.224 HA :: 4.569 HB2 :: 2.877 HB3 :: 2.606 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 :: 115.657 Ave N Shift Values>> N :: 120.65(3.86) 1.G57 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 :: 174.879 CA :: 47.278 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.469 HA2 :: 3.986 HA3 :: 3.854 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.797 Ave N Shift Values>> N :: 109.67(3.87) 1.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.22 L 0.16 F 0.09 Y 0.07 C 0.06 K 0.02 C Shift Assignments>> C :: 177.487 CA :: 53.790 CB :: 40.419 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 :: 8.163 HA :: 4.572 HB2 :: 3.000 HB3 :: 2.619 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 :: 119.920 Ave N Shift Values>> N :: 120.65(3.86) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.635 CA :: 45.846 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.137 HA2 :: 4.154 HA3 :: 3.509 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.767 Ave N Shift Values>> N :: 109.67(3.87) 1.Q60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.43 C 0.25 Q 0.22 K 0.06 E 0.01 C Shift Assignments>> C :: 175.928 CA :: 53.759 CB :: 31.175 CG :: 33.058 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 :: 8.032 HA :: 5.103 HB2 :: 1.907 HB3 :: 1.907 HG2 :: 2.055 HG3 :: 2.055 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 :: 116.818 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 V 0.38 C Shift Assignments>> C :: 174.594 CA :: 60.239 CB :: 34.769 CG1 :: 22.288 CG2 :: 19.632 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 :: 9.470 HA :: 4.897 HB :: 2.308 HG11 :: 0.948 HG12 :: 0.948 HG13 :: 0.948 HG21 :: 0.986 HG22 :: 0.986 HG23 :: 0.986 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 :: 120.170 Ave N Shift Values>> N :: 121.14(4.54) 1.N62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.64 D 0.15 C 0.08 F 0.04 Y 0.03 L 0.03 C Shift Assignments>> C :: 175.094 CA :: 51.683 CB :: 38.773 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 :: 8.378 HA :: 4.771 HB2 :: 2.906 HB3 :: 2.784 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 :: 123.340 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 C Shift Assignments>> C :: 176.200 CA :: 61.438 CB :: 37.676 CD1 :: 132.931 CD2 :: 132.931 CE1 :: 117.878 CE2 :: 117.878 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 :: 8.108 HA :: 3.712 HB2 :: 2.331 HB3 :: 2.331 HD1 :: 6.411 HD2 :: 6.411 HE1 :: 6.623 HE2 :: 6.623 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 :: 120.638 Ave N Shift Values>> N :: 120.52(4.2) 1.E64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 I 0.29 E 0.25 K 0.05 Q 0.02 C Shift Assignments>> C :: 179.713 CA :: 60.091 CB :: 28.721 CG :: 36.367 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 :: 8.217 HA :: 3.785 HB2 :: 2.010 HB3 :: 1.919 HG2 :: 2.287 HG3 :: 2.253 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 :: 121.199 Ave N Shift Values>> N :: 120.67(3.48) 1.Q65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 Q 0.25 K 0.23 E 0.08 R 0.05 I 0.02 M 0.01 HN Overlap>> 1.N22 1.N22 C Shift Assignments>> C :: 178.358 CA :: 58.383 CB :: 28.333 CG :: 34.128 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 :: 8.142 HA :: 4.052 HB2 :: 2.275 HB3 :: 1.915 HG2 :: 2.554 HG3 :: 2.554 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 :: 118.320 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.74 C 0.25 C Shift Assignments>> C :: 176.824 CA :: 61.537 CB :: 39.697 CD1 :: 131.889 CD2 :: 131.889 CE1 :: 131.639 CE2 :: 131.639 CZ :: 129.338 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 :: 8.367 HA :: 4.205 HB2 :: 3.347 HB3 :: 3.045 HD1 :: 7.037 HD2 :: 7.037 HE1 :: 7.344 HE2 :: 7.344 HZ :: 7.104 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 :: 121.559 Ave N Shift Values>> N :: 120.45(4.18) 1.V67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 179.124 CA :: 67.132 CB :: 31.542 CG1 :: 21.472 CG2 :: 23.213 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 :: 8.436 HA :: 3.270 HB :: 2.035 HG11 :: 0.833 HG12 :: 0.833 HG13 :: 0.833 HG21 :: 0.775 HG22 :: 0.775 HG23 :: 0.775 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 :: 119.543 Ave N Shift Values>> N :: 121.14(4.54) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.24 K 0.23 R 0.08 E 0.04 I 0.02 M 0.01 HN Overlap>> 1.E29 1.E29 C Shift Assignments>> C :: 178.305 CA :: 58.876 CB :: 28.120 CG :: 33.755 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 :: 7.619 HA :: 3.903 HB2 :: 2.156 HB3 :: 2.156 HG2 :: 2.472 HG3 :: 2.411 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 :: 118.804 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 M 0.43 C Shift Assignments>> C :: 178.071 CA :: 58.573 CB :: 33.550 CG :: 31.256 CE :: 17.382 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.911 HA :: 4.070 HB2 :: 2.094 HB3 :: 2.094 HG2 :: 2.606 HG3 :: 2.442 HE1 :: 1.970 HE2 :: 1.970 HE3 :: 1.970 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 :: 118.580 Ave N Shift Values>> N :: 120.09(3.57) 1.M70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 C 0.38 A 0.11 C Shift Assignments>> C :: 177.630 CA :: 55.981 CB :: 32.748 CG :: 32.373 CE :: 17.314 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.829 HA :: 4.293 HB2 :: 1.935 HB3 :: 1.827 HG2 :: 1.992 HG3 :: 1.992 HE1 :: 1.890 HE2 :: 1.890 HE3 :: 1.890 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 :: 115.265 Ave N Shift Values>> N :: 120.09(3.57) 1.T71 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 :: 174.452 CA :: 62.623 CB :: 70.025 CG2 :: 21.529 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 :: 7.649 HA :: 4.303 HB :: 4.303 HG21 :: 1.203 HG22 :: 1.203 HG23 :: 1.203 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 :: 110.778 Ave N Shift Values>> N :: 115.42(4.75) 1.A72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 M 0.12 C 0.02 C Shift Assignments>> C :: 176.767 CA :: 52.975 CB :: 19.196 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.608 HA :: 4.333 HB1 :: 1.431 HB2 :: 1.431 HB3 :: 1.431 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.022 Ave N Shift Values>> N :: 123.23(3.54) 1.K73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 Q 0.2 K 0.19 M 0.17 R 0.05 H 0.05 V 0.04 E 0.03 C Shift Assignments>> CA :: 57.542 CB :: 33.722 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 :: 7.650 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 :: 125.249 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 72 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 73 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 73 #Suspicious: 0 C Shift Results: #Consistent: 305 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 472 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 71 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G23 H = 10.504(S), Expected = 8.33, Std = 0.6500, ChiSquare = 8.2397e-04