Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.23 K 0.18 C 0.16 R 0.12 H 0.12 Q 0.1 E 0.05 C Shift Assignments>> C :: 171.132 CA :: 55.023 CB :: 32.427 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.142 HB2 :: 2.164 HB3 :: 2.164 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.A2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 C 0.03 L 0.02 M 0.01 C Shift Assignments>> C :: 174.797 CA :: 50.495 CB :: 20.644 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.466 HA :: 4.442 HB1 :: 1.524 HB2 :: 1.524 HB3 :: 1.524 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.788 Ave N Shift Values>> N :: 123.23(3.54) 1.P3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.38 P 0.37 C 0.17 I 0.01 K 0.01 R 0.01 C Shift Assignments>> C :: 177.236(D) CA :: 62.716(D) CB :: 32.082(D) 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 :: 4.603(D) HB2 :: 1.677(D) HB3 :: 1.711(D) 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.V4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.37 C 0.35 I 0.07 K 0.04 Q 0.03 P 0.03 E 0.02 M 0.02 Y 0.01 C Shift Assignments>> C :: 174.099(D) CA :: 61.634(D) CB :: 34.431(D) 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 :: 8.218(D) HA :: 4.390(D) HB :: 1.706(D) HG11 :: 0.844 HG12 :: 0.844 HG13 :: 0.844 HG21 :: 0.844 HG22 :: 0.844 HG23 :: 0.844 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 :: 122.037(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.33 C 0.22 K 0.21 M 0.16 E 0.03 R 0.01 C Shift Assignments>> C :: 175.155(D) CA :: 54.197(D) CB :: 30.038(D) CG :: 33.572(D) 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 :: 8.649(D) HA :: 4.898(D) HB2 :: 2.048(D) HB3 :: 2.053(D) HG2 :: 2.177 HG3 :: 2.177 HE21 :: 6.713(D) HE22 :: 7.356(D) 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 :: 126.568(D) NE2 :: 111.143(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.4 C 0.27 P 0.13 K 0.05 R 0.02 M 0.02 Q 0.02 H 0.01 E 0.01 C Shift Assignments>> C :: 173.732(D) CA :: 61.455(D) CB :: 32.901(D) 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 :: 8.911(D) HA :: 4.913(D) HB :: 1.774(D) HG11 :: 0.708 HG12 :: 0.708 HG13 :: 0.708 HG21 :: 0.708 HG22 :: 0.708 HG23 :: 0.708 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 :: 128.442(D) Ave N Shift Values>> N :: 121.14(4.54) 1.H7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.26 C 0.21 Q 0.19 K 0.13 E 0.08 H 0.03 N 0.02 R 0.02 Y 0.01 C Shift Assignments>> C :: 174.554 CA :: 54.308 CB :: 34.674 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 :: 9.092 HA :: 5.963 HB2 :: 2.758 HB3 :: 3.003 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 :: 127.484 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 V 0.15 K 0.11 Q 0.1 M 0.08 E 0.08 I 0.03 Y 0.02 R 0.02 H 0.01 F 0.01 C Shift Assignments>> C :: 173.386 CA :: 59.721 CB :: 34.495 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 :: 7.951 HA :: 5.312 HB :: 2.030 HG11 :: 1.185 HG12 :: 1.185 HG13 :: 1.185 HG21 :: 0.400 HG22 :: 0.400 HG23 :: 0.400 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.355 Ave N Shift Values>> N :: 121.14(4.54) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.47 L 0.27 R 0.1 D 0.07 C 0.04 F 0.01 C Shift Assignments>> C :: 175.415 CA :: 53.066 CB :: 44.369 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 :: 8.350 HA :: 5.154 HB2 :: 1.501 HB3 :: 1.752 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 129.897 Ave N Shift Values>> N :: 121.86(3.9) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 R 0.23 D 0.17 K 0.07 F 0.04 C 0.04 G 0.03 Y 0.03 N 0.01 C Shift Assignments>> C :: 173.383 CA :: 54.238 CB :: 43.033 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.099 HA :: 5.608 HB2 :: 3.550 HB3 :: 2.486 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 :: 123.059 Ave N Shift Values>> N :: 120.52(4.2) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 I 0.14 V 0.12 E 0.1 R 0.08 H 0.07 Q 0.05 K 0.05 P 0.03 M 0.02 C Shift Assignments>> C :: 176.589 CA :: 60.783 CB :: 30.130 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.924 HA :: 4.627 HB2 :: 2.273 HB3 :: 2.604 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.112 Ave N Shift Values>> N :: 120.17(4.64) 1.G12 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 :: 176.093 CA :: 46.292 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.248 HA2 :: 4.333 HA3 :: 4.074 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 117.732 Ave N Shift Values>> N :: 109.67(3.87) 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 175.544 CA :: 45.751 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.184 HA2 :: 4.131 HA3 :: 3.533 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.864 Ave N Shift Values>> N :: 109.67(3.87) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.27 C 0.23 R 0.1 K 0.09 E 0.08 Q 0.08 H 0.06 L 0.02 P 0.02 C Shift Assignments>> C :: 175.902 CA :: 59.959 CB :: 28.064 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.530 HA :: 4.501 HB2 :: 2.508 HB3 :: 3.045 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 :: 121.332 Ave N Shift Values>> N :: 120.17(4.64) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> CA :: 47.355 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.129 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.619 Ave N Shift Values>> N :: 109.67(3.87) 1.Y16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 E 0.22 Y 0.19 F 0.13 I 0.06 M 0.05 N 0.04 K 0.01 D 0.01 C Shift Assignments>> C :: 176.920 CA :: 57.000 CB :: 37.200 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 :: 8.379 HA :: 4.770 HB2 :: 3.712 HB3 :: 3.651 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.048 Ave N Shift Values>> N :: 120.52(4.2) 1.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 C 0.1 P 0.09 A 0.06 L 0.03 N 0.01 C Shift Assignments>> C :: 176.484 CA :: 47.763 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.149 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.453 Ave N Shift Values>> N :: 109.67(3.87) 1.S18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.25 T 0.2 V 0.19 C 0.08 P 0.06 F 0.04 Y 0.04 S 0.04 E 0.01 R 0.01 K 0.01 C Shift Assignments>> C :: 177.249 CA :: 61.513 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 3.884 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 E 0.17 H 0.14 Q 0.13 K 0.13 R 0.13 I 0.04 M 0.03 V 0.01 C Shift Assignments>> C :: 179.903 CA :: 58.287 CB :: 29.633 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 :: 7.260 HA :: 4.015 HB2 :: 1.784 HB3 :: 1.350 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 :: 122.924 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.Y20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.18 Y 0.12 F 0.09 C Shift Assignments>> C :: 175.760 CA :: 62.457 CB :: 38.078 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 :: 7.958 HA :: 4.140 HB2 :: 2.550 HB3 :: 2.778 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 :: 121.510 Ave N Shift Values>> N :: 120.52(4.2) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 E 0.16 K 0.12 H 0.12 R 0.11 Q 0.11 I 0.08 M 0.02 V 0.02 C Shift Assignments>> C :: 179.172 CA :: 59.133 CB :: 29.524 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.152 HA :: 3.527 HB2 :: 1.779 HB3 :: 1.779 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 :: 118.807 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.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.826 CA :: 61.543 CB :: 62.536 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.871 HA :: 4.155 HB2 :: 3.877 HB3 :: 3.877 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 :: 113.920 Ave N Shift Values>> N :: 116.28(3.52) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 K 0.2 Y 0.18 L 0.13 C 0.09 D 0.07 I 0.04 R 0.02 C Shift Assignments>> C :: 177.591 CA :: 57.923 CB :: 41.321 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 :: 7.509 HA :: 4.230 HB2 :: 2.127 HB3 :: 1.655 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 125.223 Ave N Shift Values>> N :: 121.86(3.9) 1.E24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.23 I 0.21 K 0.13 E 0.11 Q 0.09 H 0.08 R 0.07 V 0.01 M 0.01 C Shift Assignments>> C :: 178.162 CA :: 59.849 CB :: 28.698 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 :: 8.390 HA :: 3.463 HB2 :: 1.119(S) HB3 :: 1.507 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 :: 120.598 Ave N Shift Values>> N :: 120.67(3.48) 1.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.26 F 0.22 C 0.17 N 0.09 D 0.07 I 0.05 L 0.04 E 0.03 M 0.01 C Shift Assignments>> C :: 176.897 CA :: 56.568 CB :: 38.560 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 :: 7.908 HA :: 4.246 HB2 :: 2.745 HB3 :: 2.745 HD21 :: 6.810 HD22 :: 7.674 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.168 ND2 :: 112.964 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.62 A 0.3 I 0.04 C 0.02 HN Overlap>> 1.E84 1.E84 C Shift Assignments>> C :: 181.149 CA :: 55.371 CB :: 17.763 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.133 HA :: 4.142 HB1 :: 1.714 HB2 :: 1.714 HB3 :: 1.714 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.929 Ave N Shift Values>> N :: 123.23(3.54) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.13 Y 0.01 F 0.01 V 0.01 C Shift Assignments>> C :: 177.326 CA :: 66.270 CB :: 38.394 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.558 HA :: 3.868 HB :: 2.326 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.737 Ave N Shift Values>> N :: 121.46(4.28) 1.R28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 E 0.13 R 0.11 I 0.1 H 0.1 V 0.07 Q 0.07 K 0.07 M 0.02 P 0.01 C Shift Assignments>> C :: 178.923 CA :: 60.104 CB :: 30.077 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.571 HA :: 4.101 HB2 :: 1.890 HB3 :: 1.890 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.360 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.M29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 C 0.18 M 0.17 R 0.11 Q 0.11 H 0.1 E 0.06 V 0.03 HN Overlap>> 1.F40 1.F40 C Shift Assignments>> C :: 177.800 CA :: 57.121 CB :: 32.618 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 :: 8.004 HA :: 4.183 HB2 :: 2.061 HB3 :: 2.630 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 :: 114.486 Ave N Shift Values>> N :: 120.09(3.57) 1.K30 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.2 K 0.19 C 0.16 R 0.12 H 0.11 Q 0.1 E 0.06 V 0.01 C Shift Assignments>> C :: 175.618 CA :: 56.050(D) CB :: 32.507(D) 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 :: 7.407 HA :: 3.805(D) HB2 :: 0.950(S) HB3 :: 1.147(D) 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 :: 120.836 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.27 D 0.25 F 0.13 Y 0.12 L 0.1 C 0.09 C Shift Assignments>> C :: 173.395(D) CA :: 54.504(D) CB :: 39.575(D) 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 :: 7.719(D) HA :: 4.949(D) HB2 :: 2.856(D) HB3 :: 2.856(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 115.823(D) Ave N Shift Values>> N :: 120.45(4.18) 1.P32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.47 P 0.4 C 0.09 I 0.01 C Shift Assignments>> C :: 178.293(D) CA :: 64.976(D) CB :: 32.054(D) 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 :: 4.640(D) HB2 :: 1.926(D) HB3 :: 2.324(D) 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.N33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.51 D 0.18 C 0.09 F 0.07 Y 0.07 L 0.05 C Shift Assignments>> C :: 174.358(D) CA :: 53.119(D) CB :: 38.882(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.801(D) HA :: 4.872(D) HB2 :: 2.790(D) HB3 :: 3.020(D) HD21 :: 7.663 HD22 :: 7.014 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.509(D) ND2 :: 113.609 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.54 L 0.32 C 0.1 K 0.01 C Shift Assignments>> C :: 176.641(D) CA :: 51.461(D) CB :: 22.268(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.293(D) HA :: 4.482(D) HB1 :: 1.425(D) HB2 :: 1.425(D) HB3 :: 1.425(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.241(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.38 D 0.27 L 0.09 F 0.08 Y 0.07 C 0.07 C Shift Assignments>> C :: 173.944(D) CA :: 53.454(D) CB :: 39.613(D) 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 :: 8.757(D) HA :: 4.712(D) HB2 :: 2.476(D) HB3 :: 2.867(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 123.371(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.29 Y 0.27 I 0.22 C 0.14 L 0.02 K 0.01 D 0.01 C Shift Assignments>> C :: 175.046(D) CA :: 59.842(D) CB :: 40.210(D) 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 :: 7.571(D) HA :: 4.490(D) HB :: 1.434(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.654(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.26 Q 0.23 C 0.19 K 0.15 H 0.04 R 0.04 E 0.03 C Shift Assignments>> C :: 174.805(D) CA :: 54.346(D) CB :: 34.034(D) 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 :: 8.773(D) HA :: 4.679(D) HB2 :: 1.754(D) HB3 :: 1.754(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.979(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 F 0.2 Y 0.15 L 0.14 C 0.08 D 0.07 R 0.04 I 0.03 C Shift Assignments>> C :: 176.481(D) CA :: 57.831(D) CB :: 41.555(D) 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 :: 8.981(D) HA :: 5.649(D) HB2 :: 3.551(D) HB3 :: 2.952(D) 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 :: 124.257(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 172.111(D) CA :: 57.649 CB :: 65.881(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.492(D) HA :: 4.842(D) HB2 :: 3.868 HB3 :: 4.169 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.652(D) Ave N Shift Values>> N :: 116.28(3.52) 1.F40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 D 0.21 K 0.2 F 0.11 Y 0.08 C 0.05 R 0.05 N 0.03 HN Overlap>> 1.M29 1.M29 C Shift Assignments>> C :: 173.994 CA :: 55.508 CB :: 41.684 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 :: 8.041 HA :: 5.301 HB2 :: 2.512 HB3 :: 2.512 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 :: 114.494 Ave N Shift Values>> N :: 120.45(4.18) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.23 Q 0.21 K 0.18 C 0.17 R 0.06 H 0.06 E 0.02 V 0.01 C Shift Assignments>> C :: 171.938 CA :: 55.477 CB :: 33.505 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 :: 8.483 HA :: 4.178 HB2 :: 1.903 HB3 :: 1.903 HG2 :: 2.168 HG3 :: 2.168 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 :: 121.371 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 0.72 G 0.24 C 0.02 C Shift Assignments>> C :: 178.875 CA :: 48.544 CB :: 20.362 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.424 HA :: 4.937 HB1 :: 1.017 HB2 :: 1.017 HB3 :: 1.017 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.501 Ave N Shift Values>> N :: 123.23(3.54) 1.T43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 S 0.02 C Shift Assignments>> C :: 174.213 CA :: 59.783 CB :: 68.206 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.037 HA :: 4.621 HB :: 4.621 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 :: 117.835 Ave N Shift Values>> N :: 115.42(4.75) 1.P44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.44 V 0.43 C 0.1 I 0.01 C Shift Assignments>> C :: 177.616 CA :: 64.321 CB :: 32.120 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 :: 4.398 HB2 :: 2.334 HB3 :: 1.986 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.Q45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 C 0.22 K 0.2 M 0.14 E 0.05 R 0.01 C Shift Assignments>> C :: 174.838 CA :: 53.856 CB :: 29.937 CG :: 33.920 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 :: 7.774 HA :: 4.478 HB2 :: 1.979 HB3 :: 2.063 HE21 :: 7.502 HE22 :: 6.867 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 :: 115.721 NE2 :: 112.004 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 M 0.32 C 0.01 C Shift Assignments>> C :: 177.446 CA :: 52.981 CB :: 17.521 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.445 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.508 Ave N Shift Values>> N :: 123.23(3.54) 1.T47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.24 T 0.22 I 0.17 P 0.15 S 0.09 C 0.05 F 0.02 Y 0.01 C Shift Assignments>> C :: 176.534 CA :: 62.552 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>> HA :: 4.045 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.636 CA :: 45.688 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.948 HA2 :: 4.192 HA3 :: 3.902 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.477 Ave N Shift Values>> N :: 109.67(3.87) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.21 Y 0.2 F 0.17 C 0.16 D 0.1 E 0.04 L 0.04 I 0.02 M 0.02 C Shift Assignments>> C :: 176.859 CA :: 55.546 CB :: 38.334 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 :: 7.554 HA :: 4.710 HB2 :: 2.927 HB3 :: 3.467 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 :: 118.501 Ave N Shift Values>> N :: 120.45(4.18) 1.F50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 C 0.15 Y 0.14 F 0.13 C Shift Assignments>> C :: 172.810 CA :: 62.374 CB :: 38.980 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 :: 9.850 HA :: 4.811 HB2 :: 3.579 HB3 :: 3.169 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 :: 121.927 Ave N Shift Values>> N :: 120.45(4.18) 1.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.25 C 0.17 H 0.15 R 0.15 K 0.14 Q 0.05 E 0.05 C Shift Assignments>> C :: 175.378 CA :: 53.736 CB :: 31.965 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 :: 9.529 HA :: 5.424 HB2 :: 2.377 HB3 :: 2.377 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 :: 128.767 Ave N Shift Values>> N :: 120.67(3.48) 1.V52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.44 C 0.31 P 0.08 K 0.04 I 0.03 Q 0.02 M 0.02 R 0.01 C Shift Assignments>> C :: 174.527 CA :: 61.749 CB :: 33.808 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 :: 9.657 HA :: 4.765 HB :: 2.352 HG11 :: 1.028 HG12 :: 1.028 HG13 :: 1.028 HG21 :: 1.028 HG22 :: 1.028 HG23 :: 1.028 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 :: 123.958 Ave N Shift Values>> N :: 121.14(4.54) 1.E53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 Q 0.22 C 0.19 K 0.15 H 0.05 R 0.04 E 0.01 C Shift Assignments>> C :: 176.261(D) CA :: 54.026(D) CB :: 33.904(D) 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 :: 9.845 HA :: 5.568 HB2 :: 2.249 HB3 :: 1.647 HG2 :: 1.745 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 :: 128.641 Ave N Shift Values>> N :: 120.67(3.48) 1.V54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.36 C 0.33 K 0.07 Q 0.05 P 0.04 M 0.04 R 0.02 I 0.02 H 0.01 E 0.01 C Shift Assignments>> C :: 176.191(D) CA :: 61.000(D) CB :: 33.666(D) 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 :: 8.783(D) HA :: 4.746(D) HB :: 1.982(D) HG11 :: 0.708 HG12 :: 0.708 HG13 :: 0.708 HG21 :: 0.916 HG22 :: 0.916 HG23 :: 0.916 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.860(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.31 C 0.21 E 0.15 M 0.1 Y 0.07 F 0.05 K 0.02 D 0.02 Q 0.01 C Shift Assignments>> C :: 175.734(D) CA :: 53.902(D) CB :: 36.661(D) 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 :: 10.003(D) HA :: 4.523(D) HB2 :: 3.309(D) HB3 :: 2.859(D) HD21 :: 7.834(D) HD22 :: 7.033(D) 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 :: 130.574(D) ND2 :: 110.707(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.015(D) CA :: 45.487(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.092(D) HA2 :: 3.678(D) HA3 :: 4.091(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.389(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.18 H 0.18 R 0.17 C 0.15 K 0.1 Q 0.09 E 0.09 C Shift Assignments>> C :: 175.585 CA :: 54.469 CB :: 31.237 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 :: 7.800 HA :: 4.517 HB2 :: 2.004 HB3 :: 2.004 HG2 :: 2.265 HG3 :: 2.265 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 :: 121.690 Ave N Shift Values>> N :: 120.67(3.48) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.22 K 0.21 D 0.18 F 0.13 Y 0.09 C 0.06 R 0.05 N 0.02 C Shift Assignments>> C :: 176.293 CA :: 56.017 CB :: 41.621 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 :: 8.932 HA :: 4.425 HB2 :: 1.545 HB3 :: 1.981 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 129.221 Ave N Shift Values>> N :: 121.86(3.9) 1.V59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.49 C 0.26 P 0.13 I 0.02 K 0.02 Q 0.01 M 0.01 C Shift Assignments>> C :: 174.861 CA :: 62.391 CB :: 33.717 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 :: 9.237 HA :: 4.478 HB :: 2.106 HG11 :: 1.050 HG12 :: 1.050 HG13 :: 1.050 HG21 :: 1.050 HG22 :: 1.050 HG23 :: 1.050 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 :: 126.400 Ave N Shift Values>> N :: 121.14(4.54) 1.H60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 E 0.21 M 0.16 Q 0.12 K 0.11 Y 0.04 F 0.01 V 0.01 I 0.01 H 0.01 R 0.01 C Shift Assignments>> C :: 173.265 CA :: 57.048 CB :: 35.201 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 :: 7.633 HA :: 4.598 HB2 :: 2.942 HB3 :: 2.942 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 :: 118.917 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.740 CA :: 55.300 CB :: 64.552 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.553 HA :: 5.132 HB2 :: 3.604 HB3 :: 3.604 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 122.090 Ave N Shift Values>> N :: 116.28(3.52) 1.K62 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> C 0.35 E 0.17 I 0.12 V 0.08 Y 0.07 K 0.04 M 0.04 F 0.03 Q 0.03 C Shift Assignments>> C :: 180.890 CA :: 60.045 CB :: 35.584 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 :: 8.548 HA :: 4.211 HB2 :: 2.109 HB3 :: 2.109 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 :: 134.753(S) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K63 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.28 V 0.2 K 0.11 R 0.09 E 0.07 H 0.07 M 0.07 Q 0.02 P 0.02 I 0.01 C Shift Assignments>> C :: 178.150 CA :: 59.961 CB :: 32.005 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 :: 10.618(S) HA :: 4.031 HB2 :: 1.471 HB3 :: 1.471 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 126.167 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.73 D 0.13 C 0.12 C Shift Assignments>> C :: 175.787 CA :: 52.720 CB :: 38.095 CG :: 177.332 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.276 HA :: 4.815 HB2 :: 3.059 HB3 :: 2.485 HD21 :: 7.537 HD22 :: 6.938 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 :: 114.544 ND2 :: 112.404 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G65 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 :: 176.192 CA :: 46.103 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.543 HA2 :: 4.475 HA3 :: 3.952 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.873 Ave N Shift Values>> N :: 109.67(3.87) 1.G66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.843 CA :: 45.739 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.700 HA2 :: 3.229 HA3 :: 4.046 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.415 Ave N Shift Values>> N :: 109.67(3.87) 1.G67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.59 L 0.21 R 0.08 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.027 CA :: 44.654 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.674 HA2 :: 4.177 HA3 :: 3.852 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.985 Ave N Shift Values>> N :: 109.67(3.87) 1.H68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 M 0.2 C 0.18 Q 0.17 R 0.08 H 0.07 E 0.03 V 0.02 C Shift Assignments>> C :: 176.449 CA :: 56.700 CB :: 33.109 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 :: 8.494 HA :: 4.370 HB2 :: 2.533 HB3 :: 2.533 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.696 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.45 P 0.24 C 0.18 R 0.02 K 0.02 V 0.01 E 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 175.655 CA :: 62.190 CB :: 28.136 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 :: 8.415 HA :: 3.462 HB :: 1.792 HG11 :: 0.582 HG12 :: 0.582 HG13 :: 0.582 HG21 :: 0.014 HG22 :: 0.014 HG23 :: 0.014 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.192 Ave N Shift Values>> N :: 121.14(4.54) 1.D70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.23 L 0.17 F 0.06 C 0.05 Y 0.04 K 0.04 C Shift Assignments>> C :: 175.637 CA :: 52.798 CB :: 40.844 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.639 HA :: 4.527 HB2 :: 2.005 HB3 :: 3.027 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.543 Ave N Shift Values>> N :: 120.65(3.86) 1.N71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.25 L 0.07 C 0.06 F 0.05 Y 0.04 C Shift Assignments>> C :: 175.103 CA :: 52.232 CB :: 39.575 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 :: 7.408 HA :: 4.634 HB2 :: 3.148 HB3 :: 3.007 HD21 :: 7.141 HD22 :: 7.409 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 :: 112.864 ND2 :: 110.958 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 K 0.26 Q 0.23 R 0.12 M 0.03 E 0.01 C Shift Assignments>> C :: 177.165 CA :: 58.340 CB :: 28.284 CG :: 33.164 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 :: 8.627 HA :: 3.922 HE21 :: 7.989 HE22 :: 6.736 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.998 NE2 :: 112.092 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 I 0.2 K 0.12 E 0.12 Q 0.08 H 0.08 R 0.07 V 0.02 M 0.01 C Shift Assignments>> C :: 179.822 CA :: 60.040 CB :: 29.031 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 :: 8.371 HA :: 3.984 HB2 :: 2.060 HB3 :: 1.745 HG2 :: 2.242 HG3 :: 2.242 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.936 Ave N Shift Values>> N :: 120.67(3.48) 1.K74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.2 M 0.07 K 0.07 I 0.07 V 0.07 Y 0.06 Q 0.05 F 0.03 C Shift Assignments>> C :: 179.848 CA :: 59.345 CB :: 35.375 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 :: 8.582 HA :: 4.107 HB2 :: 1.752 HB3 :: 1.752 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.076 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.56 P 0.29 C 0.1 I 0.03 C Shift Assignments>> C :: 177.305 CA :: 66.077 CB :: 31.454 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 :: 7.470 HA :: 3.272 HB :: 1.639 HG11 :: 0.551 HG12 :: 0.551 HG13 :: 0.551 HG21 :: 0.268 HG22 :: 0.268 HG23 :: 0.268 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.209 Ave N Shift Values>> N :: 121.14(4.54) 1.E76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 I 0.18 K 0.14 E 0.12 Q 0.11 H 0.09 R 0.07 L 0.01 M 0.01 V 0.01 C Shift Assignments>> C :: 179.711 CA :: 59.475 CB :: 28.606 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 :: 8.576 HA :: 3.897 HB2 :: 2.152 HB3 :: 2.152 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 :: 119.994 Ave N Shift Values>> N :: 120.67(3.48) 1.R77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 E 0.14 R 0.12 H 0.11 V 0.08 Q 0.07 I 0.07 K 0.05 M 0.03 P 0.01 C Shift Assignments>> C :: 179.278 CA :: 59.855 CB :: 30.332 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 :: 7.602 HA :: 4.224 HB2 :: 2.011 HB3 :: 2.011 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.729 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.I78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.8 C 0.14 Y 0.02 F 0.02 V 0.01 C Shift Assignments>> C :: 178.320 CA :: 65.844 CB :: 38.131 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 :: 7.087 HA :: 3.684 HB :: 2.105 HG12 :: 2.181 HG13 :: 2.181 HG21 :: 0.961 HG22 :: 0.961 HG23 :: 0.961 HD11 :: 0.961 HD12 :: 0.961 HD13 :: 0.961 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 :: 119.736 Ave N Shift Values>> N :: 121.46(4.28) 1.F79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 E 0.23 Y 0.19 F 0.13 I 0.07 M 0.05 N 0.02 K 0.01 C Shift Assignments>> C :: 178.918 CA :: 57.476 CB :: 37.157 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 :: 8.847 HA :: 4.789 HB2 :: 3.647 HB3 :: 3.486 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 :: 118.292 Ave N Shift Values>> N :: 120.45(4.18) 1.A80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.32 I 0.04 C 0.02 C Shift Assignments>> C :: 180.892 CA :: 55.406 CB :: 17.946 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.926 HA :: 4.335 HB1 :: 1.683 HB2 :: 1.683 HB3 :: 1.683 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.927 Ave N Shift Values>> N :: 123.23(3.54) 1.K81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.17 R 0.15 M 0.15 K 0.14 H 0.13 E 0.11 Q 0.06 V 0.03 C Shift Assignments>> C :: 179.809(D) CA :: 57.395(D) CB :: 31.653(D) 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 :: 7.462 HA :: 4.277(D) HB2 :: 1.808(D) HB3 :: 2.206(D) 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 :: 117.855 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.78 C 0.15 V 0.02 Y 0.01 F 0.01 C Shift Assignments>> C :: 177.053(D) CA :: 66.065(D) CB :: 37.839(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.254(D) HA :: 3.438(D) HB :: 1.875(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.239(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.83 C 0.07 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 177.088(D) CA :: 47.299(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.980(D) HA2 :: 3.634(D) HA3 :: 4.162(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.670(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 E 0.16 R 0.13 H 0.12 Q 0.1 K 0.07 I 0.06 V 0.05 M 0.04 HN Overlap>> 1.A26 1.A26 C Shift Assignments>> C :: 178.763(D) CA :: 59.301(D) CB :: 30.158(D) 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 :: 8.199(D) HA :: 4.063(D) HB2 :: 2.149(D) HB3 :: 2.149(D) 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 :: 121.881(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.55 M 0.38 C 0.02 I 0.01 C Shift Assignments>> C :: 179.975(D) CA :: 54.658(D) CB :: 18.585(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.591(D) HA :: 4.124(D) HB1 :: 1.476(D) HB2 :: 1.476(D) HB3 :: 1.476(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.176(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 R 0.25 K 0.15 D 0.1 F 0.09 Y 0.06 C 0.05 G 0.01 C Shift Assignments>> C :: 177.734(D) CA :: 56.367(D) CB :: 42.788(D) 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 :: 8.055(D) HA :: 4.144(D) HB2 :: 1.797(D) HB3 :: 1.459(D) 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 :: 117.988(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.88 M 0.08 C 0.01 C Shift Assignments>> C :: 176.765(D) CA :: 52.260(D) CB :: 19.193(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.238(D) HA :: 4.416(D) HB1 :: 1.494(D) HB2 :: 1.494(D) HB3 :: 1.494(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.288(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 K 0.19 Q 0.17 M 0.14 V 0.07 R 0.06 H 0.05 E 0.02 C Shift Assignments>> C :: 181.200(D) CA :: 58.317(D) CB :: 33.454(D) 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 :: 7.192(D) HA :: 4.081(D) HB2 :: 1.816(D) HB3 :: 1.816(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.999(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 59 #Clerical: 25 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 88 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 88 #Suspicious: 0 C Shift Results: #Consistent: 180 #Duplicate: 75 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 302 #Duplicate: 93 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 66 #Duplicate: 23 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.P3 C = 177.236(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.4756e-01 1.P3 CA = 62.716(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.8625e-01 1.P3 CB = 32.082(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.4413e-01 1.P3 HA = 4.603(D), Expected = 4.40, Std = 0.3300, ChiSquare = 5.3845e-01 1.P3 HB2 = 1.677(D), Expected = 2.08, Std = 0.3500, ChiSquare = 2.4956e-01 1.P3 HB3 = 1.711(D), Expected = 2.00, Std = 0.3600, ChiSquare = 4.2210e-01 1.V4 C = 174.099(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.2341e-01 1.V4 CA = 61.634(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.6471e-01 1.V4 CB = 34.431(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.4197e-01 1.V4 H = 8.218(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.1442e-01 1.V4 HA = 4.390(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.3022e-01 1.V4 HB = 1.706(D), Expected = 1.98, Std = 0.3200, ChiSquare = 3.9186e-01 1.V4 N = 122.037(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.4338e-01 1.Q5 C = 175.155(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.5364e-01 1.Q5 CA = 54.197(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.6748e-01 1.Q5 CB = 30.038(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.4126e-01 1.Q5 CG = 33.572(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.6551e-01 1.Q5 H = 8.649(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.6715e-01 1.Q5 HA = 4.898(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.5350e-01 1.Q5 HB2 = 2.048(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.9362e-01 1.Q5 HB3 = 2.053(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.0618e-01 1.Q5 HE21 = 6.713(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.4155e-01 1.Q5 HE22 = 7.356(D), Expected = 7.02, Std = 0.4400, ChiSquare = 4.4508e-01 1.Q5 N = 126.568(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.3596e-02 1.Q5 NE2 = 111.143(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.7253e-01 1.V6 C = 173.732(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.2038e-01 1.V6 CA = 61.455(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.1744e-01 1.V6 CB = 32.901(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.2389e-01 1.V6 H = 8.911(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.5400e-01 1.V6 HA = 4.913(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.1256e-01 1.V6 HB = 1.774(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.1974e-01 1.V6 N = 128.442(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.0775e-01 1.E24 HB2 = 1.119(S), Expected = 2.02, Std = 0.2100, ChiSquare = 1.7829e-05 1.K30 CA = 56.050(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.8247e-01 1.K30 CB = 32.507(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.7368e-01 1.K30 HA = 3.805(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.9059e-01 1.K30 HB2 = 0.950(S), Expected = 1.78, Std = 0.2500, ChiSquare = 9.0017e-04 1.K30 HB3 = 1.147(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.8071e-02 1.F31 C = 173.395(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.0887e-01 1.F31 CA = 54.504(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.6409e-01 1.F31 CB = 39.575(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.4260e-01 1.F31 H = 7.719(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.7332e-01 1.F31 HA = 4.949(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.7572e-01 1.F31 HB2 = 2.856(D), Expected = 3.00, Std = 0.3700, ChiSquare = 6.9714e-01 1.F31 HB3 = 2.856(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.5323e-01 1.F31 N = 115.823(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.6832e-01 1.P32 C = 178.293(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.0685e-01 1.P32 CA = 64.976(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.7886e-01 1.P32 CB = 32.054(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.6274e-01 1.P32 HA = 4.640(D), Expected = 4.40, Std = 0.3300, ChiSquare = 4.6706e-01 1.P32 HB2 = 1.926(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.5994e-01 1.P32 HB3 = 2.324(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.6812e-01 1.N33 C = 174.358(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.1040e-01 1.N33 CA = 53.119(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.2281e-01 1.N33 CB = 38.882(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.0955e-01 1.N33 H = 8.801(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.6432e-01 1.N33 HA = 4.872(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.7472e-01 1.N33 HB2 = 2.790(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.4856e-01 1.N33 HB3 = 3.020(D), Expected = 2.75, Std = 0.3300, ChiSquare = 4.1325e-01 1.N33 N = 115.509(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.9595e-01 1.A34 C = 176.641(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.0588e-01 1.A34 CA = 51.461(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.9645e-01 1.A34 CB = 22.268(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.5022e-02 1.A34 H = 7.293(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.3062e-01 1.A34 HA = 4.482(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.1388e-01 1.A34 HB1 = 1.425(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7299e-01 1.A34 HB2 = 1.425(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7299e-01 1.A34 HB3 = 1.425(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.7299e-01 1.A34 N = 122.241(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.7995e-01 1.D35 C = 173.944(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.6049e-01 1.D35 CA = 53.454(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.4261e-01 1.D35 CB = 39.613(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.3416e-01 1.D35 H = 8.757(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.4089e-01 1.D35 HA = 4.712(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.0302e-01 1.D35 HB2 = 2.476(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.4801e-01 1.D35 HB3 = 2.867(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.5973e-01 1.D35 N = 123.371(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.8086e-01 1.I36 C = 175.046(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.7540e-01 1.I36 CA = 59.842(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.0945e-01 1.I36 CB = 40.210(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.3411e-01 1.I36 H = 7.571(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.9711e-01 1.I36 HA = 4.490(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.7987e-01 1.I36 HB = 1.434(D), Expected = 1.78, Std = 0.2900, ChiSquare = 2.3283e-01 1.I36 N = 123.654(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.0822e-01 1.K37 C = 174.805(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.5888e-01 1.K37 CA = 54.346(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.3656e-01 1.K37 CB = 34.034(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.8463e-01 1.K37 H = 8.773(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.3122e-01 1.K37 HA = 4.679(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.5261e-01 1.K37 HB2 = 1.754(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.1717e-01 1.K37 HB3 = 1.754(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.5865e-01 1.K37 N = 127.979(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.6073e-02 1.F38 C = 176.481(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.9392e-01 1.F38 CA = 57.831(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.2282e-01 1.F38 CB = 41.555(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.5398e-01 1.F38 H = 8.981(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.8841e-01 1.F38 HA = 5.649(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.3821e-02 1.F38 HB2 = 3.551(D), Expected = 3.00, Std = 0.3700, ChiSquare = 1.3644e-01 1.F38 HB3 = 2.952(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.5614e-01 1.F38 N = 124.257(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.6242e-01 1.S39 C = 172.111(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.4464e-01 1.S39 CB = 65.881(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.5970e-01 1.S39 H = 9.492(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.9953e-02 1.S39 HA = 4.842(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.6547e-01 1.S39 N = 117.652(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.9670e-01 1.E53 C = 176.261(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.5481e-01 1.E53 CA = 54.026(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.1501e-01 1.E53 CB = 33.904(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.3577e-02 1.V54 C = 176.191(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.6378e-01 1.V54 CA = 61.000(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.0238e-01 1.V54 CB = 33.666(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.0104e-01 1.V54 H = 8.783(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.6184e-01 1.V54 HA = 4.746(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.3775e-01 1.V54 HB = 1.982(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.9501e-01 1.V54 N = 120.860(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.5082e-01 1.N55 C = 175.734(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.9547e-01 1.N55 CA = 53.902(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.4731e-01 1.N55 CB = 36.661(D), Expected = 38.69, Std = 1.6900, ChiSquare = 2.2991e-01 1.N55 H = 10.003(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.2984e-03 1.N55 HA = 4.523(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.8303e-01 1.N55 HB2 = 3.309(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.0747e-01 1.N55 HB3 = 2.859(D), Expected = 2.75, Std = 0.3300, ChiSquare = 7.4117e-01 1.N55 HD21 = 7.834(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.1329e-01 1.N55 HD22 = 7.033(D), Expected = 7.14, Std = 0.4900, ChiSquare = 8.2714e-01 1.N55 N = 130.574(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.8606e-03 1.N55 ND2 = 110.707(D), Expected = 112.75, Std = 2.2300, ChiSquare = 3.5959e-01 1.G56 C = 173.015(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.4926e-01 1.G56 CA = 45.487(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.1857e-01 1.G56 H = 9.092(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.4107e-01 1.G56 HA2 = 3.678(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.3000e-01 1.G56 HA3 = 4.091(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.0570e-01 1.G56 N = 103.389(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.0459e-01 1.K62 N = 134.753(S), Expected = 121.05, Std = 3.7700, ChiSquare = 2.7825e-04 1.K63 H = 10.618(S), Expected = 8.19, Std = 0.6000, ChiSquare = 5.1952e-05 1.K81 C = 179.809(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.1308e-01 1.K81 CA = 57.395(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.3970e-01 1.K81 CB = 31.653(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.2298e-01 1.K81 HA = 4.277(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8731e-01 1.K81 HB2 = 1.808(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.1082e-01 1.K81 HB3 = 2.206(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.4361e-02 1.I82 C = 177.053(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.3095e-01 1.I82 CA = 66.065(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.6450e-02 1.I82 CB = 37.839(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.9537e-01 1.I82 H = 8.254(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.6950e-01 1.I82 HA = 3.438(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.8517e-01 1.I82 HB = 1.875(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.4322e-01 1.I82 N = 122.239(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5558e-01 1.G83 C = 177.088(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.6952e-02 1.G83 CA = 47.299(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.4581e-01 1.G83 H = 8.980(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.1731e-01 1.G83 HA2 = 3.634(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.6382e-01 1.G83 HA3 = 4.162(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.7888e-01 1.G83 N = 106.670(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.3823e-01 1.E84 C = 178.763(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.3166e-01 1.E84 CA = 59.301(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.4321e-01 1.E84 CB = 30.158(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.3143e-01 1.E84 H = 8.199(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.2429e-01 1.E84 HA = 4.063(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.4832e-01 1.E84 HB2 = 2.149(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.3903e-01 1.E84 HB3 = 2.149(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.8937e-01 1.E84 N = 121.881(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.2785e-01 1.A85 C = 179.975(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.9404e-01 1.A85 CA = 54.658(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.4328e-01 1.A85 CB = 18.585(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.1635e-01 1.A85 H = 7.591(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.1011e-01 1.A85 HA = 4.124(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.5725e-01 1.A85 HB1 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.A85 HB2 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.A85 HB3 = 1.476(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.2795e-01 1.A85 N = 122.176(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.6590e-01 1.L86 C = 177.734(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.0710e-01 1.L86 CA = 56.367(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.2581e-01 1.L86 CB = 42.788(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.9930e-01 1.L86 H = 8.055(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8775e-01 1.L86 HA = 4.144(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.0806e-01 1.L86 HB2 = 1.797(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.8232e-01 1.L86 HB3 = 1.459(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.6545e-01 1.L86 N = 117.988(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.2080e-01 1.A87 C = 176.765(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.4713e-01 1.A87 CA = 52.260(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.5672e-01 1.A87 CB = 19.193(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.2034e-01 1.A87 H = 7.238(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.0886e-01 1.A87 HA = 4.416(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.2293e-01 1.A87 HB1 = 1.494(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7968e-01 1.A87 HB2 = 1.494(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7968e-01 1.A87 HB3 = 1.494(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.7968e-01 1.A87 N = 120.288(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.0593e-01 1.K88 C = 181.200(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.2608e-02 1.K88 CA = 58.317(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.3436e-01 1.K88 CB = 33.454(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.0912e-01 1.K88 H = 7.192(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.6246e-02 1.K88 HA = 4.081(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.6753e-01 1.K88 HB2 = 1.816(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.8550e-01 1.K88 HB3 = 1.816(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.7834e-01 1.K88 N = 124.999(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.9488e-01