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.Y2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.48 F 0.18 Y 0.17 C 0.14 C Shift Assignments>> C :: 178.012 CA :: 62.022 CB :: 39.865 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) 1.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.71 A 0.13 N 0.06 C 0.01 D 0.01 G 0.01 C Shift Assignments>> C :: 170.257 CA :: 49.072 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.082 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.630 Ave N Shift Values>> N :: 109.67(3.87) 1.L4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.5 P 0.32 C 0.11 V 0.04 W 0.01 C Shift Assignments>> C :: 176.371 CA :: 65.513 CB :: 28.311 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) 1.N6 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> E 0.28 C 0.23 M 0.14 Y 0.08 N 0.07 K 0.05 F 0.04 Q 0.03 I 0.01 C Shift Assignments>> C :: 175.840 CA :: 55.611 CB :: 36.154 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 :: 5.908(S) HA :: 4.290 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 :: 114.796 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.I9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.I13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.26 T 0.23 I 0.19 P 0.16 C 0.05 F 0.02 Y 0.02 S 0.01 W 0.01 C Shift Assignments>> CA :: 62.561 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.507 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 :: 115.762 Ave N Shift Values>> N :: 116.28(3.52) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.13 C 0.13 Y 0.1 F 0.1 W 0.08 I 0.06 E 0.05 K 0.04 R 0.04 V 0.04 T 0.04 H 0.03 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 178.356 CA :: 59.292 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) 1.H16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 K 0.16 M 0.14 R 0.12 H 0.1 W 0.09 E 0.08 Q 0.06 V 0.03 C Shift Assignments>> C :: 176.707 CA :: 57.515 CB :: 32.203 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 :: 7.911 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 :: 114.703 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.17 C 0.14 K 0.14 R 0.14 H 0.12 W 0.1 E 0.08 Q 0.06 V 0.01 C Shift Assignments>> C :: 175.901 CA :: 56.309 CB :: 31.812 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 :: 8.437 HA :: 4.238 HB2 :: 3.225 HB3 :: 3.198 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 :: 114.244 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.18 R 0.06 C 0.03 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.608 CA :: 44.798 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.617 HA2 :: 4.729 HA3 :: 3.963 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.625 Ave N Shift Values>> N :: 109.67(3.87) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 I 0.28 E 0.26 K 0.02 C Shift Assignments>> C :: 178.411 CA :: 60.022 CB :: 29.431 CG :: 36.964 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 :: 9.007 HA :: 4.072 HB2 :: 2.050 HB3 :: 2.018 HG2 :: 2.365 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 :: 122.392 Ave N Shift Values>> N :: 120.67(3.48) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.25 C 0.16 D 0.08 I 0.07 N 0.05 L 0.05 E 0.01 C Shift Assignments>> C :: 179.597 CA :: 57.039 CB :: 38.955 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 :: 8.910 HA :: 4.292 HB2 :: 2.616 HB3 :: 2.592 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 :: 118.627 Ave N Shift Values>> N :: 120.65(3.86) 1.T21 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 :: 175.930 CA :: 66.497 CB :: 67.378 CG2 :: 22.774 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 :: 7.755 HA :: 3.792 HB :: 3.814 HG21 :: 0.955 HG22 :: 0.955 HG23 :: 0.955 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 :: 120.141 Ave N Shift Values>> N :: 115.42(4.75) 1.W22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 I 0.17 W 0.15 K 0.1 E 0.1 Q 0.07 H 0.07 R 0.06 V 0.01 M 0.01 C Shift Assignments>> C :: 175.961 CA :: 59.959 CB :: 28.941 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.674 HB2 :: 3.076 HB3 :: 3.069 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 :: 120.775 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 I 0.15 W 0.14 K 0.12 E 0.1 Q 0.09 H 0.07 R 0.07 L 0.01 M 0.01 C Shift Assignments>> C :: 178.825 CA :: 59.356 CB :: 28.461 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 :: 8.206 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 :: 117.009 Ave N Shift Values>> N :: 120.67(3.48) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.41 I 0.02 C 0.02 HN Overlap>> 1.I34 1.I34 C Shift Assignments>> C :: 180.845 CA :: 54.817 CB :: 17.877 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.421 HA :: 3.908 HB1 :: 1.389 HB2 :: 1.389 HB3 :: 1.389 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.557 Ave N Shift Values>> N :: 123.23(3.54) 1.I25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.4 C Shift Assignments>> C :: 175.901 CA :: 65.735 CB :: 37.484 CG1 :: 31.349 CG2 :: 16.666 CD1 :: 15.097 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 :: 7.735 HA :: 3.143 HB :: 1.658 HG12 :: 1.772 HG13 :: 1.740 HG21 :: 0.492 HG22 :: 0.492 HG23 :: 0.492 HD11 :: 0.714 HD12 :: 0.714 HD13 :: 0.714 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 :: 121.772 Ave N Shift Values>> N :: 121.46(4.28) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 V 0.17 W 0.13 R 0.08 K 0.08 E 0.07 H 0.06 M 0.05 Q 0.02 P 0.02 I 0.01 C Shift Assignments>> C :: 178.177 CA :: 60.086 CB :: 31.672 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 :: 8.075 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.646 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.24 K 0.21 R 0.09 E 0.04 I 0.02 M 0.01 C Shift Assignments>> C :: 179.947 CA :: 58.784 CB :: 27.960 CG :: 33.846 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 :: 7.506 HA :: 3.744 HB2 :: 1.928 HB3 :: 1.905 HG2 :: 2.141 HG3 :: 2.118 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 :: 115.704 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.4 R 0.15 C Shift Assignments>> C :: 177.559 CA :: 58.308 CB :: 31.392 CG :: 24.469 CD :: 28.278 CE :: 41.629 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 :: 7.863 HA :: 3.853 HB2 :: 1.720 HB3 :: 1.700 HG2 :: 1.339 HG3 :: 1.311 HD2 :: 1.539 HD3 :: 1.530 HE2 :: 2.766 HE3 :: 2.749 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 :: 122.527 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.09 C 0.01 C Shift Assignments>> C :: 176.288 CA :: 52.183 CB :: 19.137 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.059 HA :: 3.988 HB1 :: 1.284 HB2 :: 1.284 HB3 :: 1.284 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.379 Ave N Shift Values>> N :: 123.23(3.54) 1.G30 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 :: 176.022 CA :: 46.026 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.597 HA2 :: 3.901 HA3 :: 3.877 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.665 Ave N Shift Values>> N :: 109.67(3.87) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.67 C 0.2 A 0.09 R 0.02 C Shift Assignments>> C :: 176.631 CA :: 53.230 CB :: 41.265 CG :: 27.281 CD1 :: 26.001 CD2 :: 22.909 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 :: 7.602 HA :: 4.511 HB2 :: 1.643 HB3 :: 1.328 HG :: 0.891 HD11 :: 1.378 HD12 :: 1.378 HD13 :: 1.378 HD21 :: 0.841 HD22 :: 0.841 HD23 :: 0.841 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 :: 119.179 Ave N Shift Values>> N :: 121.86(3.9) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.34 I 0.13 K 0.09 Q 0.05 M 0.01 C Shift Assignments>> C :: 176.220 CA :: 59.007 CB :: 29.291 CG :: 36.012 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 :: 8.696 HA :: 3.690 HB2 :: 1.887 HB3 :: 1.839 HG2 :: 2.069 HG3 :: 2.052 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 :: 119.127 Ave N Shift Values>> N :: 120.67(3.48) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.17 N 0.15 F 0.13 Y 0.11 C 0.07 K 0.03 C Shift Assignments>> C :: 175.751 CA :: 54.785 CB :: 40.355 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.444 HA :: 4.348 HB2 :: 2.572 HB3 :: 2.461 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 :: 115.966 Ave N Shift Values>> N :: 120.65(3.86) 1.I34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 HN Overlap>> 1.A24 1.A24 C Shift Assignments>> C :: 174.760 CA :: 60.308 CB :: 37.554 CG1 :: 27.293 CG2 :: 16.314 CD1 :: 13.214 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 :: 7.430 HA :: 3.860 HB :: 1.592 HG12 :: 1.276 HG13 :: 1.276 HG21 :: 0.038 HG22 :: 0.038 HG23 :: 0.038 HD11 :: 0.728 HD12 :: 0.728 HD13 :: 0.728 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 :: 120.591 Ave N Shift Values>> N :: 121.46(4.28) 1.D35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.2 F 0.19 L 0.17 Y 0.16 C 0.08 K 0.07 N 0.05 I 0.02 HN Overlap>> 1.A42 1.A42 C Shift Assignments>> C :: 174.775 CA :: 56.182 CB :: 40.635 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 :: 8.430 HA :: 4.240 HB2 :: 2.570 HB3 :: 2.383 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 :: 127.217 Ave N Shift Values>> N :: 120.65(3.86) 1.F36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 E 0.22 N 0.16 Y 0.13 F 0.08 M 0.08 D 0.02 K 0.02 I 0.02 C Shift Assignments>> C :: 173.531 CA :: 55.388 CB :: 36.971 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 :: 7.126 HA :: 4.510 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 :: 113.749 Ave N Shift Values>> N :: 120.45(4.18) 1.F37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.23 C 0.11 L 0.11 K 0.09 D 0.07 I 0.06 HN Overlap>> 1.M130 1.M130 C Shift Assignments>> C :: 174.912 CA :: 57.959 CB :: 40.720 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 :: 9.206 HA :: 4.564 HB2 :: 2.596 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.025 Ave N Shift Values>> N :: 120.45(4.18) 1.V38 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.82 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 174.468 CA :: 47.359 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.M40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 C 0.3 Q 0.17 K 0.09 C Shift Assignments>> C :: 175.642 CA :: 54.722 CB :: 31.061 CG :: 32.280 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 :: 7.900 HA :: 5.054 HB2 :: 2.457 HB3 :: 2.372 HG2 :: 2.650 HG3 :: 2.639 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 112.467 Ave N Shift Values>> N :: 120.09(3.57) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 E 0.2 M 0.16 HN Overlap>> 1.E80 1.E80 C Shift Assignments>> C :: 174.258 CA :: 54.944 CB :: 31.832 CG :: 37.907 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 :: 7.849 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 :: 120.951 Ave N Shift Values>> N :: 120.67(3.48) 1.A42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.1 C 0.01 HN Overlap>> 1.D35 1.D35 C Shift Assignments>> C :: 176.403 CA :: 51.865 CB :: 18.717 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.485 HA :: 3.798 HB1 :: 0.794 HB2 :: 0.794 HB3 :: 0.794 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.124 Ave N Shift Values>> N :: 123.23(3.54) 1.Y43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.22 L 0.13 D 0.12 C 0.1 K 0.07 I 0.04 N 0.02 HN Overlap>> 1.L86 1.L86 C Shift Assignments>> C :: 175.901 CA :: 57.261 CB :: 40.565 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 :: 7.551 HA :: 4.457 HB2 :: 2.975 HB3 :: 2.951 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 :: 120.796 Ave N Shift Values>> N :: 120.52(4.2) 1.S44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.547 CA :: 58.816 CB :: 63.114 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.176 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 :: 116.543 Ave N Shift Values>> N :: 116.28(3.52) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Y 0.3 F 0.29 C 0.15 I 0.13 L 0.04 D 0.04 C Shift Assignments>> C :: 176.867 CA :: 58.372 CB :: 39.585 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) 1.D46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.27 C 0.13 D 0.09 L 0.08 I 0.07 N 0.03 C Shift Assignments>> C :: 177.087 CA :: 57.356 CB :: 39.716 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 :: 8.350 HA :: 4.978 HB2 :: 2.421 HB3 :: 2.289 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 :: 117.588 Ave N Shift Values>> N :: 120.65(3.86) 1.V47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 177.163 CA :: 66.687 CB :: 32.372 CG1 :: 22.929 CG2 :: 20.919 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 :: 7.376 HA :: 3.526 HB :: 2.032 HG11 :: 1.196 HG12 :: 1.196 HG13 :: 1.196 HG21 :: 0.738 HG22 :: 0.738 HG23 :: 0.738 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 :: 117.846 Ave N Shift Values>> N :: 121.14(4.54) 1.T48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 66.783 CB :: 68.856 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 :: 6.936 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 :: 114.474 Ave N Shift Values>> N :: 115.42(4.75) 1.Y49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.4 C 0.28 Y 0.11 F 0.07 E 0.06 V 0.04 C Shift Assignments>> C :: 179.762 CA :: 61.641 CB :: 36.784 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) 1.H50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.15 W 0.14 C 0.13 Q 0.13 E 0.13 H 0.11 R 0.09 I 0.04 M 0.02 L 0.01 C Shift Assignments>> C :: 178.715 CA :: 57.864 CB :: 29.011 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.018 HA :: 4.567 HB2 :: 3.277 HB3 :: 3.251 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 :: 118.960 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.26 C 0.18 I 0.17 D 0.02 L 0.02 E 0.01 C Shift Assignments>> C :: 178.081 CA :: 58.658 CB :: 38.850 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 :: 8.041 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 :: 121.514 Ave N Shift Values>> N :: 121.86(3.9) 1.V52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 177.954 CA :: 67.386 CB :: 31.182 CG1 :: 22.026 CG2 :: 21.297 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 :: 7.939 HA :: 3.142 HB :: 1.993 HG11 :: 0.651 HG12 :: 0.651 HG13 :: 0.651 HG21 :: 0.628 HG22 :: 0.628 HG23 :: 0.628 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 :: 118.133 Ave N Shift Values>> N :: 121.14(4.54) 1.G53 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 :: 176.631 CA :: 47.274 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.252 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.096 Ave N Shift Values>> N :: 109.67(3.87) 1.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.67 M 0.18 C 0.06 L 0.04 V 0.01 C Shift Assignments>> C :: 179.065 CA :: 54.722 CB :: 19.837 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.210 HA :: 4.071 HB1 :: 1.303 HB2 :: 1.303 HB3 :: 1.303 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.277 Ave N Shift Values>> N :: 123.23(3.54) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.41 I 0.02 C 0.02 C Shift Assignments>> C :: 178.532 CA :: 54.754 CB :: 17.807 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.570 HA :: 4.026 HB1 :: 1.289 HB2 :: 1.289 HB3 :: 1.289 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.122 Ave N Shift Values>> N :: 123.23(3.54) 1.S56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.513 CA :: 60.879 CB :: 62.974 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.096 HA :: 4.235 HB2 :: 3.863 HB3 :: 3.863 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 :: 112.710 Ave N Shift Values>> N :: 116.28(3.52) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.36 I 0.13 K 0.05 M 0.02 Q 0.02 HN Overlap>> 1.K154 1.K154 C Shift Assignments>> C :: 179.034 CA :: 59.388 CB :: 29.921 CG :: 36.350 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 :: 7.449 HA :: 3.908 HB2 :: 2.049 HB3 :: 2.032 HG2 :: 2.280 HG3 :: 2.266 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 :: 119.558 Ave N Shift Values>> N :: 120.67(3.48) 1.V58 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 :: 178.000 CA :: 65.957 CB :: 32.232 CG1 :: 22.929 CG2 :: 21.051 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 :: 8.351 HA :: 3.526 HB :: 1.617 HG11 :: 0.737 HG12 :: 0.737 HG13 :: 0.737 HG21 :: 0.713 HG22 :: 0.713 HG23 :: 0.713 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 :: 118.899 Ave N Shift Values>> N :: 121.14(4.54) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.24 K 0.15 F 0.1 Y 0.07 N 0.05 C 0.05 R 0.02 C Shift Assignments>> C :: 177.819 CA :: 54.944 CB :: 41.424 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 :: 8.462 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 114.705 Ave N Shift Values>> N :: 121.86(3.9) 1.G60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.05 C Shift Assignments>> C :: 174.248 CA :: 46.756 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.575 HA2 :: 3.739 HA3 :: 3.690 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.651 Ave N Shift Values>> N :: 109.67(3.87) 1.K61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.38 A 0.08 G 0.02 R 0.01 C Shift Assignments>> C :: 172.873 CA :: 51.929 CB :: 35.733 CG :: 23.856 CD :: 29.337 CE :: 41.658 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 :: 7.339 HA :: 4.782 HB2 :: 1.502 HB3 :: 1.487 HG2 :: 1.186 HG3 :: 1.174 HD2 :: 1.492 HD3 :: 1.488 HE2 :: 2.835 HE3 :: 2.827 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.501 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.67 C 0.32 C Shift Assignments>> C :: 177.157 CA :: 62.583 CB :: 32.595 CG :: 27.636 CD :: 50.599 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 :: 4.269 HG2 :: 2.037 HG3 :: 1.973 HD2 :: 3.572 HD3 :: 3.554 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.A63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.72 A 0.18 I 0.07 C 0.02 C Shift Assignments>> C :: 179.095 CA :: 55.833 CB :: 17.225 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.987 HA :: 4.291 HB1 :: 1.302 HB2 :: 1.302 HB3 :: 1.302 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.266 Ave N Shift Values>> N :: 123.23(3.54) 1.E64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 I 0.33 E 0.22 K 0.04 Q 0.01 C Shift Assignments>> C :: 177.772 CA :: 60.785 CB :: 29.081 CG :: 36.348 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 :: 9.312 HA :: 3.743 HB2 :: 1.939 HB3 :: 1.922 HG2 :: 2.270 HG3 :: 2.250 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 :: 114.578 Ave N Shift Values>> N :: 120.67(3.48) 1.E65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.36 I 0.15 K 0.03 M 0.02 Q 0.01 C Shift Assignments>> CA :: 59.261 CB :: 29.921 CG :: 36.652 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 :: 6.847 HA :: 3.853 HB2 :: 1.978 HB3 :: 1.939 HG2 :: 2.267 HG3 :: 2.245 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 :: 115.692 Ave N Shift Values>> N :: 120.67(3.48) 1.L66 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L67 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.I68 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A69 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F70 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G71 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 176.702 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.21 C 0.2 I 0.13 L 0.12 K 0.08 Q 0.07 W 0.07 H 0.04 E 0.03 C Shift Assignments>> C :: 180.099 CA :: 58.531 CB :: 26.560 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 :: 7.345 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 :: 119.276 Ave N Shift Values>> N :: 120.67(3.48) 1.Y73 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.W74 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V75 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> T 0.82 V 0.11 I 0.03 C Shift Assignments>> C :: 175.378 CB :: 68.156 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) 1.Y77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.17 Y 0.16 F 0.14 C Shift Assignments>> C :: 176.964 CA :: 61.831 CB :: 38.604 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 :: 8.395 HA :: 4.497 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 :: 124.245 Ave N Shift Values>> N :: 120.52(4.2) 1.T78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 177.102 CA :: 65.545 CB :: 68.016 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 :: 7.282 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 :: 105.873 Ave N Shift Values>> N :: 115.42(4.75) 1.S79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.057 CA :: 61.387 CB :: 62.974 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 6.359 HA :: 3.738 HB2 :: 3.851 HB3 :: 3.851 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 :: 114.487 Ave N Shift Values>> N :: 116.28(3.52) 1.E80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 I 0.1 K 0.07 Q 0.03 M 0.02 HN Overlap>> 1.E41 1.E41 C Shift Assignments>> C :: 178.319 CA :: 58.213 CB :: 29.571 CG :: 36.408 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 :: 7.774 HA :: 3.962 HB2 :: 2.006 HB3 :: 1.994 HG2 :: 2.164 HG3 :: 2.160 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 :: 120.891 Ave N Shift Values>> N :: 120.67(3.48) 1.E81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 K 0.15 H 0.13 C 0.11 W 0.11 R 0.1 E 0.09 L 0.06 M 0.02 I 0.01 C Shift Assignments>> C :: 175.946 CA :: 55.547 CB :: 28.443 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 :: 7.577 HA :: 4.018 HB2 :: 2.102 HB3 :: 2.082 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 :: 116.639 Ave N Shift Values>> N :: 120.67(3.48) 1.G82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 175.870 CA :: 45.391 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.258 HA2 :: 4.125 HA3 :: 4.073 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.069 Ave N Shift Values>> N :: 109.67(3.87) 1.Y83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 E 0.22 Y 0.19 I 0.12 F 0.12 M 0.04 K 0.01 HN Overlap>> 1.L149 1.L149 1.L87 1.L87 C Shift Assignments>> C :: 176.164 CA :: 58.443 CB :: 36.994 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 :: 7.910 HA :: 4.947 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 :: 117.931 Ave N Shift Values>> N :: 120.52(4.2) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 P 0.25 A 0.11 C 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> C :: 176.722 CA :: 48.089 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.873 HA2 :: 3.735 HA3 :: 3.691 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.893 Ave N Shift Values>> N :: 109.67(3.87) 1.E85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 I 0.28 E 0.27 K 0.04 Q 0.01 C Shift Assignments>> C :: 179.247 CA :: 59.546 CB :: 28.731 CG :: 36.715 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 :: 8.972 HA :: 4.128 HB2 :: 1.995 HB3 :: 1.977 HG2 :: 2.297 HG3 :: 2.267 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 :: 122.069 Ave N Shift Values>> N :: 120.67(3.48) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 L 0.44 R 0.05 HN Overlap>> 1.Y43 1.Y43 C Shift Assignments>> C :: 180.069 CA :: 58.118 CB :: 41.616 CG :: 27.902 CD1 :: 25.408 CD2 :: 25.062 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 :: 7.601 HA :: 4.063 HB2 :: 2.128 HB3 :: 2.098 HG :: 1.744 HD11 :: 1.077 HD12 :: 1.077 HD13 :: 1.077 HD21 :: 1.063 HD22 :: 1.063 HD23 :: 1.063 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 :: 120.887 Ave N Shift Values>> N :: 121.86(3.9) 1.L87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.32 L 0.16 F 0.13 K 0.11 Y 0.08 C 0.08 G 0.03 D 0.03 I 0.01 HN Overlap>> 1.Y83 1.Y83 C Shift Assignments>> C :: 180.191 CA :: 58.372 CB :: 43.086 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 :: 7.882 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 :: 117.929 Ave N Shift Values>> N :: 121.86(3.9) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.45 C 0.02 I 0.02 C Shift Assignments>> C :: 179.900 CA :: 54.595 CB :: 18.157 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.178 HA :: 4.240 HB1 :: 1.445 HB2 :: 1.445 HB3 :: 1.445 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.136 Ave N Shift Values>> N :: 123.23(3.54) 1.S89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.440 CA :: 60.118 CB :: 63.464 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.795 HA :: 4.172 HB2 :: 3.908 HB3 :: 3.908 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 :: 111.953 Ave N Shift Values>> N :: 116.28(3.52) 1.A90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.14 C 0.01 C Shift Assignments>> C :: 176.385 CA :: 52.818 CB :: 18.927 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.248 HA :: 4.077 HB1 :: 1.010 HB2 :: 1.010 HB3 :: 1.010 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.148 Ave N Shift Values>> N :: 123.23(3.54) 1.G91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 172.721 CA :: 45.232 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.063 HA2 :: 4.290 HA3 :: 4.233 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.376 Ave N Shift Values>> N :: 109.67(3.87) 1.D92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.23 K 0.15 R 0.11 F 0.06 C 0.04 Y 0.04 N 0.03 C Shift Assignments>> C :: 174.854 CA :: 54.337 CB :: 42.236 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 :: 8.514 HA :: 4.999 HB2 :: 2.816 HB3 :: 2.594 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 :: 118.144 Ave N Shift Values>> N :: 120.65(3.86) 1.S93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 171.976 CA :: 56.023 CB :: 65.775 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.333 HA :: 4.015 HB2 :: 3.726 HB3 :: 3.726 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 :: 111.947 Ave N Shift Values>> N :: 116.28(3.52) 1.L94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.25 I 0.23 C 0.17 E 0.01 L 0.01 D 0.01 HN Overlap>> 1.D102 1.D102 C Shift Assignments>> C :: 174.045 CA :: 59.384 CB :: 38.885 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 :: 8.797 HA :: 3.032 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 :: 120.847 Ave N Shift Values>> N :: 121.86(3.9) 1.P95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.65 C 0.32 G 0.02 C Shift Assignments>> C :: 177.653 CA :: 66.326 CB :: 30.420 CG :: 28.213 CD :: 49.151 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.865 HB2 :: 1.774 HB3 :: 1.769 HG2 :: 1.905 HG3 :: 1.895 HD2 :: 3.596 HD3 :: 3.568 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.E96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.37 I 0.07 M 0.07 K 0.01 Q 0.01 C Shift Assignments>> C :: 177.757 CA :: 59.007 CB :: 30.795 CG :: 36.645 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 :: 6.458 HA :: 3.853 HB2 :: 1.962 HB3 :: 1.947 HG2 :: 2.179 HG3 :: 2.162 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 :: 115.439 Ave N Shift Values>> N :: 120.67(3.48) 1.F97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.29 F 0.26 Y 0.22 C 0.15 K 0.03 L 0.01 HN Overlap>> 1.V160 1.V160 C Shift Assignments>> C :: 178.745 CA :: 60.974 CB :: 40.775 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 :: 8.153 HA :: 4.072 HB2 :: 3.084 HB3 :: 2.741 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 :: 118.985 Ave N Shift Values>> N :: 120.45(4.18) 1.M98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 M 0.33 Q 0.17 K 0.11 C Shift Assignments>> C :: 178.535 CA :: 56.817 CB :: 31.078 CG :: 32.299 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 :: 8.072 HA :: 4.036 HB2 :: 2.104 HB3 :: 2.090 HG2 :: 2.644 HG3 :: 2.475 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 :: 113.681 Ave N Shift Values>> N :: 120.09(3.57) 1.E99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.36 I 0.08 K 0.06 Q 0.04 M 0.04 C Shift Assignments>> C :: 177.612 CA :: 58.245 CB :: 29.851 CG :: 36.346 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 :: 7.415 HA :: 4.072 HB2 :: 1.994 HB3 :: 1.965 HG2 :: 2.566 HG3 :: 2.548 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 :: 115.850 Ave N Shift Values>> N :: 120.67(3.48) 1.N100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.23 L 0.16 F 0.07 C 0.05 Y 0.05 K 0.03 C Shift Assignments>> C :: 175.627 CA :: 53.230 CB :: 40.635 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.504 HA :: 4.946 HB2 :: 2.813 HB3 :: 2.783 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 :: 116.012 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.43 R 0.03 C Shift Assignments>> C :: 177.970 CA :: 58.793 CB :: 41.826 CG :: 26.973 CD1 :: 25.403 CD2 :: 24.157 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 :: 7.016 HA :: 3.306 HB2 :: 1.617 HB3 :: 1.611 HG :: 1.451 HD11 :: 0.507 HD12 :: 0.507 HD13 :: 0.507 HD21 :: 0.258 HD22 :: 0.258 HD23 :: 0.258 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 :: 123.508 Ave N Shift Values>> N :: 121.86(3.9) 1.D102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.22 C 0.19 I 0.08 E 0.05 N 0.05 D 0.04 L 0.02 M 0.01 HN Overlap>> 1.L94 1.L94 C Shift Assignments>> C :: 179.831 CA :: 57.134 CB :: 38.324 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 :: 8.751 HA :: 4.118 HB2 :: 2.616 HB3 :: 2.599 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 :: 120.886 Ave N Shift Values>> N :: 120.65(3.86) 1.N103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 Y 0.19 N 0.18 F 0.14 E 0.11 D 0.05 M 0.04 I 0.03 L 0.02 C Shift Assignments>> C :: 177.042 CA :: 55.642 CB :: 37.764 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 :: 7.898 HA :: 4.127 HB2 :: 2.595 HB3 :: 2.583 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 :: 121.189 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.47 C Shift Assignments>> CA :: 58.658 CB :: 40.635 CG :: 26.656 CD1 :: 25.091 CD2 :: 24.779 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 :: 8.005 HA :: 3.526 HB2 :: 1.229 HB3 :: 0.969 HG :: 0.527 HD11 :: 0.628 HD12 :: 0.628 HD13 :: 0.628 HD21 :: -0.179 HD22 :: -0.179 HD23 :: -0.179 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 :: 123.344 Ave N Shift Values>> N :: 121.86(3.9) 1.H105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.4 P 0.35 C 0.15 R 0.02 W 0.02 C Shift Assignments>> C :: 176.385 CA :: 62.244 CB :: 26.630 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) 1.A106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.38 I 0.02 C 0.01 C Shift Assignments>> C :: 180.358 CA :: 54.532 CB :: 17.316 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.736 HA :: 3.751 HB1 :: 1.174 HB2 :: 1.174 HB3 :: 1.174 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.973 Ave N Shift Values>> N :: 123.23(3.54) 1.R107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.43 G 0.05 K 0.03 L 0.01 C Shift Assignments>> C :: 180.647 CA :: 58.943 CB :: 29.431 CG :: 27.594 CD :: 43.217 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 :: 7.307 HA :: 3.907 HB2 :: 1.775 HB3 :: 1.768 HG2 :: 1.662 HG3 :: 1.612 HD2 :: 2.980 HD3 :: 2.970 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 :: 118.473 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.V108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 178.591 CA :: 66.783 CB :: 31.049 CG1 :: 22.916 CG2 :: 20.942 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 :: 8.035 HA :: 3.526 HB :: 1.775 HG11 :: 0.951 HG12 :: 0.951 HG13 :: 0.951 HG21 :: 0.921 HG22 :: 0.921 HG23 :: 0.921 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 :: 122.667 Ave N Shift Values>> N :: 121.14(4.54) 1.G109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 174.041 CA :: 46.311 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.053 HA2 :: 3.792 HA3 :: 3.697 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.153 Ave N Shift Values>> N :: 109.67(3.87) 1.L110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.39 A 0.01 C Shift Assignments>> C :: 179.171 CA :: 57.198 CB :: 41.335 CG :: 26.349 CD1 :: 25.091 CD2 :: 22.283 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 :: 7.199 HA :: 4.076 HB2 :: 1.879 HB3 :: 1.461 HG :: 1.826 HD11 :: 0.873 HD12 :: 0.873 HD13 :: 0.873 HD21 :: 0.769 HD22 :: 0.769 HD23 :: 0.769 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 :: 118.691 Ave N Shift Values>> N :: 121.86(3.9) 1.S111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.237 CA :: 59.263 CB :: 64.272 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.710 HA :: 4.509 HB2 :: 3.939 HB3 :: 3.931 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 :: 111.614 Ave N Shift Values>> N :: 116.28(3.52) 1.F112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 N 0.16 L 0.15 F 0.14 Y 0.12 C 0.08 K 0.02 I 0.01 C Shift Assignments>> C :: 173.969 CA :: 54.912 CB :: 40.215 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 :: 7.565 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 :: 120.360 Ave N Shift Values>> N :: 120.45(4.18) 1.P113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.87 C 0.12 C Shift Assignments>> C :: 178.025 CA :: 65.373 CB :: 32.283 CG :: 27.304 CD :: 50.433 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 :: 4.552 HB2 :: 2.393 HB3 :: 2.379 HG2 :: 2.016 HG3 :: 1.989 HD2 :: 3.505 HD3 :: 3.487 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.Q114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.21 R 0.19 Q 0.14 C 0.12 H 0.09 K 0.07 W 0.07 E 0.05 I 0.01 M 0.01 C Shift Assignments>> C :: 175.931 CA :: 54.950 CB :: 27.540 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 :: 8.452 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 114.513 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.26 G 0.05 A 0.02 C Shift Assignments>> C :: 176.174 CA :: 56.912 CB :: 42.725 CD1 :: 22.695 CD2 :: 22.612 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 :: 7.883 HA :: 4.072 HB2 :: 2.376 HD11 :: 0.776 HD12 :: 0.776 HD13 :: 0.776 HD21 :: 0.764 HD22 :: 0.764 HD23 :: 0.764 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 :: 124.012 Ave N Shift Values>> N :: 121.86(3.9) 1.R116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.21 C 0.17 H 0.15 R 0.13 K 0.09 W 0.08 Q 0.06 E 0.04 P 0.03 C Shift Assignments>> CA :: 52.754 CB :: 31.602 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.518 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 :: 129.172 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.P117 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P118 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> L 0.12 M 0.1 D 0.1 H 0.08 Q 0.08 R 0.07 K 0.06 C 0.05 W 0.05 E 0.05 N 0.04 F 0.04 Y 0.03 A 0.03 S 0.01 C Shift Assignments>> C :: 175.489 CA :: 55.388 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) 1.F120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.34 L 0.29 D 0.07 F 0.07 G 0.06 C 0.05 K 0.05 Y 0.04 C Shift Assignments>> C :: 174.855 CA :: 56.309 CB :: 43.506 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 :: 10.117 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 :: 123.785 Ave N Shift Values>> N :: 120.45(4.18) 1.E121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.16 R 0.15 M 0.14 C 0.12 W 0.11 E 0.09 Q 0.09 K 0.09 C Shift Assignments>> C :: 174.775 CA :: 55.008 CB :: 31.112 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 :: 8.559 HA :: 4.564 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 :: 121.154 Ave N Shift Values>> N :: 120.67(3.48) 1.C122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.14 Q 0.14 W 0.14 E 0.13 H 0.12 C 0.12 R 0.1 M 0.03 I 0.02 C Shift Assignments>> C :: 173.649 CA :: 57.356 CB :: 29.291 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.193 HA :: 5.162 HB2 :: 2.515 HB3 :: 2.507 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.105 Ave N Shift Values>> N :: 120.17(4.64) 1.Q123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 R 0.16 C 0.13 M 0.12 Q 0.11 W 0.11 E 0.08 K 0.06 C Shift Assignments>> C :: 173.649 CA :: 53.992 CB :: 30.621 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 :: 9.008 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 125.116 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> W 0.15 E 0.15 R 0.14 C 0.14 H 0.14 Q 0.11 K 0.06 M 0.06 I 0.01 V 0.01 C Shift Assignments>> C :: 176.302 CA :: 57.515 CB :: 30.341 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) 1.T125 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 :: 174.606 CA :: 62.085 CB :: 69.626 CG2 :: 21.934 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 :: 8.374 HA :: 4.728 HB :: 4.307 HG21 :: 1.133 HG22 :: 1.133 HG23 :: 1.133 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 :: 115.425 Ave N Shift Values>> N :: 115.42(4.75) 1.S126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.969 CA :: 58.531 CB :: 64.444 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.482 HA :: 4.538 HB2 :: 4.108 HB3 :: 4.108 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 :: 115.209 Ave N Shift Values>> N :: 116.28(3.52) 1.S127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 173.628 CA :: 60.657 CB :: 62.974 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.K128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 C 0.33 R 0.11 G 0.01 C Shift Assignments>> C :: 174.440 CA :: 54.849 CB :: 33.072 CG :: 24.467 CD :: 29.161 CE :: 42.286 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 :: 7.932 HA :: 3.907 HB2 :: 1.938 HB3 :: 1.915 HG2 :: 1.156 HG3 :: 1.140 HD2 :: 1.461 HD3 :: 1.449 HE2 :: 2.857 HE3 :: 2.807 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 :: 116.599 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.81 T 0.18 C Shift Assignments>> C :: 173.467 CA :: 57.483 CB :: 66.615 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.331 HA :: 5.488 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 :: 111.316 Ave N Shift Values>> N :: 116.28(3.52) 1.M130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 E 0.2 M 0.18 HN Overlap>> 1.F37 1.F37 C Shift Assignments>> C :: 173.619 CA :: 54.881 CB :: 37.798 CG :: 31.905 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 9.263 HA :: 5.276 HB2 :: 1.747 HB3 :: 1.735 HG2 :: 2.421 HG3 :: 2.294 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 :: 119.109 Ave N Shift Values>> N :: 120.09(3.57) 1.E131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 M 0.22 E 0.18 C Shift Assignments>> C :: 174.395 CA :: 54.912 CB :: 32.722 CG :: 37.267 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 :: 9.274 HA :: 5.163 HB2 :: 1.954 HB3 :: 1.939 HG2 :: 2.146 HG3 :: 2.128 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 :: 121.698 Ave N Shift Values>> N :: 120.67(3.48) 1.L132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.37 C 0.31 L 0.27 A 0.03 C Shift Assignments>> C :: 174.364 CA :: 53.198 CB :: 46.893 CG :: 27.146 CD1 :: 24.158 CD2 :: 23.965 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 :: 9.588 HA :: 5.220 HB2 :: 2.150 HB3 :: 2.121 HG :: 1.678 HD11 :: 0.983 HD12 :: 0.983 HD13 :: 0.983 HD21 :: 0.962 HD22 :: 0.962 HD23 :: 0.962 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 :: 126.302 Ave N Shift Values>> N :: 121.86(3.9) 1.H133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.18 R 0.14 K 0.14 C 0.14 H 0.13 W 0.09 E 0.08 Q 0.06 V 0.01 C Shift Assignments>> C :: 174.090 CA :: 55.865 CB :: 31.812 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.810 HA :: 4.918 HB2 :: 3.306 HB3 :: 3.252 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 :: 128.607 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Y134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.25 K 0.17 F 0.08 Y 0.06 R 0.05 C 0.05 N 0.04 C Shift Assignments>> C :: 173.162 CA :: 54.690 CB :: 41.718 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 :: 8.757 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 :: 126.467 Ave N Shift Values>> N :: 120.52(4.2) 1.Q135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 C 0.26 Q 0.21 E 0.02 K 0.02 C Shift Assignments>> C :: 172.965 CA :: 54.214 CB :: 31.672 CG :: 33.539 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 :: 8.902 HA :: 4.291 HB2 :: 1.521 HB3 :: 1.517 HG2 :: 1.764 HG3 :: 1.746 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 :: 128.798 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.760 CA :: 56.404 CB :: 64.654 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.294 HA :: 4.508 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 :: 116.202 Ave N Shift Values>> N :: 116.28(3.52) 1.T137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.689 CA :: 62.847 CB :: 69.766 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 :: 8.719 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 :: 116.925 Ave N Shift Values>> N :: 115.42(4.75) 1.R138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 G 0.21 K 0.09 R 0.09 C Shift Assignments>> C :: 175.916 CA :: 55.642 CB :: 32.232 CG :: 30.108 CD :: 43.849 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.494 HA :: 4.514 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 :: 124.578 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.A139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 L 0.04 C 0.03 M 0.01 C Shift Assignments>> C :: 179.993 CA :: 51.135 CB :: 20.818 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.559 HA :: 4.565 HB1 :: 1.282 HB2 :: 1.282 HB3 :: 1.282 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.784 Ave N Shift Values>> N :: 123.23(3.54) 1.G140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 175.642 CA :: 47.390 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.720 HA2 :: 3.968 HA3 :: 3.856 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.326 Ave N Shift Values>> N :: 109.67(3.87) 1.L141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 R 0.2 C 0.13 K 0.09 Q 0.07 H 0.05 W 0.03 E 0.01 C Shift Assignments>> CA :: 54.087 CG :: 26.349 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 :: 8.164 HA :: 4.782 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 114.302 Ave N Shift Values>> N :: 121.86(3.9) 1.A142 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P143 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.12 C 0.12 Y 0.11 F 0.11 W 0.09 E 0.07 K 0.06 R 0.05 H 0.04 Q 0.04 M 0.03 I 0.03 V 0.02 L 0.02 T 0.02 C Shift Assignments>> C :: 178.591 CA :: 58.594 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) 1.V145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 178.669 CA :: 66.673 CB :: 30.131 CG1 :: 22.557 CG2 :: 22.377 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 :: 7.569 HA :: 3.908 HB :: 2.010 HG11 :: 0.491 HG12 :: 0.491 HG13 :: 0.491 HG21 :: 0.478 HG22 :: 0.478 HG23 :: 0.478 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 :: 118.920 Ave N Shift Values>> N :: 121.14(4.54) 1.L146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> M 0.11 L 0.11 H 0.09 Q 0.09 R 0.08 K 0.07 D 0.07 W 0.06 E 0.06 C 0.05 F 0.04 Y 0.04 N 0.02 A 0.02 S 0.02 C Shift Assignments>> C :: 178.949 CA :: 55.865 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) 1.G147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.34 G 0.33 A 0.13 C 0.09 N 0.04 L 0.01 D 0.01 C Shift Assignments>> C :: 178.502 CA :: 48.210 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.466 HA2 :: 4.151 HA3 :: 4.128 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.103 Ave N Shift Values>> N :: 109.67(3.87) 1.L148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> F 0.24 Y 0.19 K 0.19 L 0.1 C 0.1 I 0.06 D 0.05 R 0.02 C Shift Assignments>> C :: 179.376 CA :: 58.499 CB :: 41.335 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) 1.L149 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 L 0.43 A 0.01 HN Overlap>> 1.Y83 1.Y83 C Shift Assignments>> C :: 179.384 CA :: 57.959 CB :: 41.405 CG :: 26.058 CD1 :: 22.592 CD2 :: 22.267 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 :: 8.016 HA :: 3.853 HB2 :: 1.914 HB3 :: 1.869 HG :: 1.834 HD11 :: 0.696 HD12 :: 0.696 HD13 :: 0.696 HD21 :: 0.685 HD22 :: 0.685 HD23 :: 0.685 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 :: 117.923 Ave N Shift Values>> N :: 121.86(3.9) 1.H150 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.16 E 0.12 K 0.1 H 0.09 R 0.09 Q 0.09 I 0.08 V 0.02 M 0.02 C Shift Assignments>> C :: 180.071 CA :: 59.356 CB :: 29.501 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 :: 7.712 HA :: 4.234 HB2 :: 3.304 HB3 :: 3.253 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 :: 118.087 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G151 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.04 A 0.02 P 0.02 C Shift Assignments>> C :: 176.692 CA :: 47.454 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.022 HA2 :: 3.744 HA3 :: 3.525 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.860 Ave N Shift Values>> N :: 109.67(3.87) 1.L152 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> K 0.24 F 0.18 L 0.16 Y 0.13 D 0.08 C 0.07 R 0.06 I 0.02 C Shift Assignments>> C :: 178.825 CA :: 57.515 CB :: 41.686 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) 1.G153 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.47 G 0.2 A 0.14 C 0.07 N 0.05 D 0.01 L 0.01 C Shift Assignments>> C :: 175.723 CA :: 48.406 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.408 HA2 :: 3.758 HA3 :: 3.690 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.650 Ave N Shift Values>> N :: 109.67(3.87) 1.K154 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.4 R 0.12 HN Overlap>> 1.E57 1.E57 C Shift Assignments>> C :: 179.978 CA :: 59.578 CB :: 32.092 CG :: 25.691 CD :: 29.447 CE :: 41.967 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 :: 7.359 HA :: 3.955 HB2 :: 1.775 HB3 :: 1.744 HG2 :: 1.270 HG3 :: 1.258 HD2 :: 1.501 HD3 :: 1.480 HE2 :: 2.732 HE3 :: 2.716 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.615 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R155 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.42 K 0.07 G 0.03 L 0.01 C Shift Assignments>> C :: 176.965 CA :: 59.134 CB :: 29.236 CG :: 27.281 CD :: 42.903 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 :: 7.818 HA :: 3.635 HB2 :: 1.779 HB3 :: 1.721 HG2 :: 1.338 HG3 :: 1.316 HD2 :: 2.985 HD3 :: 2.973 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 :: 121.383 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.F156 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.25 C 0.19 I 0.15 E 0.03 D 0.02 L 0.01 N 0.01 C Shift Assignments>> C :: 174.425 CA :: 58.372 CB :: 38.582 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 :: 7.569 HA :: 4.510 HB2 :: 2.431 HB3 :: 2.399 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 112.889 Ave N Shift Values>> N :: 120.45(4.18) 1.Q157 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 Q 0.23 K 0.16 R 0.1 E 0.05 I 0.02 C Shift Assignments>> C :: 174.510 CA :: 56.817 CB :: 26.630 CG :: 34.456 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 :: 7.899 HA :: 3.853 HB2 :: 2.156 HB3 :: 2.137 HG2 :: 2.213 HG3 :: 2.201 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 :: 119.652 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T158 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.79 C 0.19 C Shift Assignments>> C :: 172.995 CA :: 60.974 CB :: 72.077 CG2 :: 21.041 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 :: 8.715 HA :: 4.565 HB :: 3.684 HG21 :: 1.119 HG22 :: 1.119 HG23 :: 1.119 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 :: 114.748 Ave N Shift Values>> N :: 115.42(4.75) 1.K159 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.42 R 0.1 C Shift Assignments>> C :: 175.977 CA :: 56.944 CB :: 32.575 CG :: 24.789 CD :: 29.205 CE :: 41.961 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 :: 8.590 HA :: 4.182 HB2 :: 1.737 HB3 :: 1.723 HG2 :: 1.433 HG3 :: 1.425 HD2 :: 1.582 HD3 :: 1.570 HE2 :: 2.865 HE3 :: 2.855 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 :: 128.751 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V160 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 V 0.34 HN Overlap>> 1.F97 1.F97 C Shift Assignments>> C :: 174.744 CA :: 59.451 CB :: 35.313 CG1 :: 22.297 CG2 :: 21.979 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 :: 8.159 HA :: 5.013 HB :: 1.737 HG11 :: 0.670 HG12 :: 0.670 HG13 :: 0.670 HG21 :: 0.670 HG22 :: 0.670 HG23 :: 0.670 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 :: 118.982 Ave N Shift Values>> N :: 121.14(4.54) 1.E161 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 M 0.29 E 0.26 Q 0.02 C Shift Assignments>> C :: 175.551 CA :: 55.357 CB :: 32.302 CG :: 36.344 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 :: 8.863 HA :: 5.056 HB2 :: 1.969 HB3 :: 1.939 HG2 :: 2.155 HG3 :: 2.148 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 :: 124.993 Ave N Shift Values>> N :: 120.67(3.48) 1.V162 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.52 C 0.47 C Shift Assignments>> C :: 174.744 CA :: 60.657 CB :: 34.263 CG1 :: 22.234 CG2 :: 21.653 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 :: 9.044 HA :: 5.061 HB :: 1.959 HG11 :: 0.744 HG12 :: 0.744 HG13 :: 0.744 HG21 :: 0.744 HG22 :: 0.744 HG23 :: 0.744 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.455 Ave N Shift Values>> N :: 121.14(4.54) 1.T163 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 C Shift Assignments>> C :: 172.897 CA :: 60.911 CB :: 71.797 CG2 :: 21.354 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 :: 8.900 HA :: 4.511 HB :: 3.877 HG21 :: 1.118 HG22 :: 1.118 HG23 :: 1.118 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 122.203 Ave N Shift Values>> N :: 115.42(4.75) 1.Q164 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 C 0.33 K 0.15 Q 0.12 M 0.03 C Shift Assignments>> C :: 174.592 CA :: 56.436 CB :: 27.152 CG :: 32.049 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 :: 9.469 HA :: 4.289 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 :: 129.783 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T165 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 :: 174.562 CA :: 61.615 CB :: 68.921 CG2 :: 21.978 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 :: 8.381 HA :: 4.294 HB :: 4.128 HG21 :: 0.993 HG22 :: 0.993 HG23 :: 0.993 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 :: 116.869 Ave N Shift Values>> N :: 115.42(4.75) 1.A166 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.51 L 0.36 C 0.1 K 0.01 C Shift Assignments>> C :: 176.281 CA :: 51.961 CB :: 22.218 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.231 HA :: 4.782 HB1 :: 1.120 HB2 :: 1.120 HB3 :: 1.120 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.385 Ave N Shift Values>> N :: 123.23(3.54) 1.F167 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 F 0.18 L 0.18 Y 0.15 C 0.08 N 0.07 K 0.06 I 0.01 C Shift Assignments>> C :: 175.946 CA :: 55.865 CB :: 40.565 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 :: 8.920 HA :: 4.892 HB2 :: 3.088 HB3 :: 2.923 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 :: 121.852 Ave N Shift Values>> N :: 120.45(4.18) 1.R168 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.41 G 0.12 K 0.01 C Shift Assignments>> C :: 179.978 CA :: 58.245 CB :: 30.902 CG :: 26.954 CD :: 43.866 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.084 HA :: 4.181 HB2 :: 1.885 HB3 :: 1.868 HG2 :: 1.611 HG3 :: 1.597 HD2 :: 3.286 HD3 :: 3.231 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 :: 128.810 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.E169 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.34 I 0.19 K 0.04 M 0.01 Q 0.01 C Shift Assignments>> C :: 177.653 CA :: 59.292 CB :: 29.571 CG :: 36.763 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 :: 9.872 HA :: 4.127 HB2 :: 2.049 HB3 :: 2.103 HG2 :: 2.322 HG3 :: 2.351 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 :: 118.516 Ave N Shift Values>> N :: 120.67(3.48) 1.T170 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.12 C Shift Assignments>> C :: 175.110 CA :: 61.355 CB :: 68.506 CG2 :: 21.637 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 :: 7.405 HA :: 4.457 HB :: 4.497 HG21 :: 1.046 HG22 :: 1.046 HG23 :: 1.046 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 107.265 Ave N Shift Values>> N :: 115.42(4.75) 1.G171 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.14 C 0.03 R 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.957 CA :: 45.010 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.953 HA2 :: 4.400 HA3 :: 3.634 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.128 Ave N Shift Values>> N :: 109.67(3.87) 1.E172 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.32 K 0.11 Q 0.06 I 0.05 M 0.02 C Shift Assignments>> C :: 175.931 CA :: 56.436 CB :: 29.151 CG :: 36.344 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 :: 7.199 HA :: 4.172 HB2 :: 2.006 HB3 :: 1.989 HG2 :: 2.214 HG3 :: 2.214 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 :: 119.007 Ave N Shift Values>> N :: 120.67(3.48) 1.D173 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.19 K 0.13 F 0.12 Y 0.08 C 0.07 D 0.04 G 0.02 I 0.01 C Shift Assignments>> C :: 175.901 CA :: 57.769 CB :: 42.946 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 :: 8.565 HA :: 4.074 HB2 :: 2.656 HB3 :: 2.517 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 :: 119.891 Ave N Shift Values>> N :: 120.65(3.86) 1.H174 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> Q 0.17 K 0.15 H 0.15 W 0.11 C 0.11 R 0.1 E 0.1 M 0.04 L 0.02 C Shift Assignments>> C :: 171.717 CA :: 55.039 CB :: 29.011 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 :: 7.451 HA :: 4.484 HB2 :: 3.470 HB3 :: 3.253 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 :: 106.479(S) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D175 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 R 0.28 G 0.12 D 0.09 C 0.05 F 0.04 Y 0.02 K 0.02 C Shift Assignments>> C :: 175.125 CA :: 55.008 CB :: 43.830 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 :: 8.316 HA :: 4.510 HB2 :: 2.431 HB3 :: 2.404 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 :: 119.110 Ave N Shift Values>> N :: 120.65(3.86) 1.I176 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 174.027 CA :: 60.435 CB :: 40.355 CG1 :: 27.275 CG2 :: 16.668 CD1 :: 13.524 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 :: 7.196 HA :: 4.780 HB :: 1.122 HG12 :: 1.178 HG13 :: 1.168 HG21 :: 0.239 HG22 :: 0.239 HG23 :: 0.239 HD11 :: 0.449 HD12 :: 0.449 HD13 :: 0.449 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.344 Ave N Shift Values>> N :: 121.46(4.28) 1.F177 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 K 0.22 D 0.17 F 0.12 Y 0.08 R 0.06 C 0.05 N 0.02 C Shift Assignments>> C :: 174.121 CA :: 55.960 CB :: 41.792 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 :: 9.173 HA :: 4.946 HB2 :: 2.815 HB3 :: 2.759 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 :: 123.630 Ave N Shift Values>> N :: 120.45(4.18) 1.S178 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.273 CA :: 57.483 CB :: 63.744 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.460 HA :: 4.986 HB2 :: 3.797 HB3 :: 3.797 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 :: 119.356 Ave N Shift Values>> N :: 116.28(3.52) 1.I179 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 I 0.21 C Shift Assignments>> C :: 174.744 CA :: 60.689 CB :: 41.265 CG1 :: 28.869 CG2 :: 18.729 CD1 :: 17.011 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 :: 9.139 HA :: 4.890 HB :: 1.750 HG12 :: 1.560 HG13 :: 0.749 HD11 :: 0.827 HD12 :: 0.827 HD13 :: 0.827 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 :: 127.015 Ave N Shift Values>> N :: 121.46(4.28) 1.K180 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 C 0.36 R 0.09 C Shift Assignments>> C :: 175.383 CA :: 54.912 CB :: 34.753 CG :: 24.761 CD :: 29.179 CE :: 42.100 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 :: 8.873 HA :: 5.040 HB2 :: 1.665 HB3 :: 1.642 HG2 :: 1.267 HG3 :: 1.254 HD2 :: 1.565 HD3 :: 1.551 HE2 :: 2.825 HE3 :: 2.805 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 :: 128.376 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y181 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.19 F 0.13 N 0.11 Y 0.11 C 0.07 K 0.06 C Shift Assignments>> C :: 173.710 CA :: 54.976 CB :: 40.635 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 :: 8.258 HA :: 5.547 HB2 :: 2.573 HB3 :: 2.561 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 :: 121.662 Ave N Shift Values>> N :: 120.52(4.2) 1.E182 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.28 M 0.27 Q 0.01 C Shift Assignments>> C :: 174.486 CA :: 55.928 CB :: 32.302 CG :: 36.400 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 :: 7.991 HA :: 4.348 HB2 :: 1.842 HB3 :: 1.809 HG2 :: 2.167 HG3 :: 2.153 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 :: 118.815 Ave N Shift Values>> N :: 120.67(3.48) 1.D183 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.26 K 0.2 D 0.16 R 0.12 F 0.09 Y 0.06 C 0.05 N 0.01 C Shift Assignments>> C :: 180.852 CA :: 55.620 CB :: 42.211 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 :: 8.203 HA :: 4.443 HB2 :: 2.644 HB3 :: 2.603 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 :: 127.910 Ave N Shift Values>> N :: 120.65(3.86) 1.L184 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E185 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H186 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H187 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H188 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H189 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H190 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H191 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.ZNH1 Overall Status: Residue type ZNH not supported. ########################################################################### Overall Results: #Consistent: 189 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 160 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 31 Shift Relative Order (SRO) Results: #Consistent: 191 #Suspicious: 0 C Shift Results: #Consistent: 563 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 712 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 141 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.N6 H = 5.908(S), Expected = 8.34, Std = 0.6300, ChiSquare = 1.1324e-04 1.H174 N = 106.479(S), Expected = 119.69, Std = 4.0000, ChiSquare = 9.5742e-04