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 0.22 K 0.17 C 0.16 R 0.14 H 0.13 Q 0.07 E 0.06 C Shift Assignments>> C :: 171.201 CA :: 55.080 CB :: 32.193 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 :: 4.141 HB2 :: 2.184 HB3 :: 2.184 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 0.94 C 0.02 L 0.01 M 0.01 C Shift Assignments>> C :: 174.904 CA :: 50.506 CB :: 20.434 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.464 HA :: 4.459 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 :: 123.797 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>> P 0.38 V 0.38 C 0.17 I 0.01 K 0.01 R 0.01 C Shift Assignments>> C :: 177.236(D) CA :: 62.715(D) CB :: 31.967(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 :: 4.615(D) HB2 :: 1.689(D) HB3 :: 2.225(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 0.36 C 0.36 I 0.08 K 0.03 E 0.03 Q 0.02 P 0.02 M 0.02 Y 0.02 C Shift Assignments>> C :: 174.099(D) CA :: 61.669(D) CB :: 34.529(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 :: 8.219(D) HA :: 4.382(D) HB :: 1.717(D) HG11 :: 0.769(D) HG12 :: 0.769(D) HG13 :: 0.769(D) HG21 :: 0.769(D) HG22 :: 0.769(D) HG23 :: 0.769(D) 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 :: 122.030(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 0.6 C 0.34 E 0.04 C Shift Assignments>> C :: 175.182(D) CA :: 54.220(D) CB :: 30.206(D) CG :: 33.572(D) CD :: 179.734(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 :: 8.651(D) HA :: 4.908(D) HB2 :: 2.079(D) HB3 :: 2.079(D) HE21 :: 6.702(D) HE22 :: 7.342(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 :: 126.704(D) NE2 :: 110.938(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 0.26 P 0.15 K 0.05 R 0.02 M 0.02 H 0.02 Q 0.01 E 0.01 C Shift Assignments>> C :: 173.716(D) CA :: 61.496(D) CB :: 32.695(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 :: 8.919(D) HA :: 4.892(D) HB :: 1.752(D) HG11 :: 0.989(D) HG12 :: 0.989(D) HG13 :: 0.989(D) HG21 :: 0.677(D) HG22 :: 0.677(D) HG23 :: 0.677(D) 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 :: 128.623(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 0.24 C 0.22 Q 0.15 E 0.12 K 0.11 N 0.04 Y 0.02 H 0.02 R 0.01 F 0.01 C Shift Assignments>> C :: 174.822 CA :: 54.442 CB :: 35.020 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 :: 9.097 HA :: 5.959 HB2 :: 3.017 HB3 :: 2.701 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 :: 127.588 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 0.32 V 0.16 K 0.13 Q 0.12 M 0.09 E 0.04 R 0.03 H 0.02 I 0.02 Y 0.01 C Shift Assignments>> C :: 173.828 CA :: 59.615 CB :: 34.044 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 :: 7.940 HA :: 5.349 HB :: 2.069 HG11 :: 0.377 HG12 :: 0.377 HG13 :: 0.377 HG21 :: 1.213 HG22 :: 1.213 HG23 :: 1.213 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 124.998 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>> L 0.33 R 0.21 G 0.18 D 0.14 C 0.04 F 0.02 K 0.01 Y 0.01 N 0.01 C Shift Assignments>> C :: 175.610 CA :: 53.201 CB :: 43.702 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 :: 8.503 HA :: 5.118 HB2 :: 1.859 HB3 :: 1.616 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 130.227 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 0.25 D 0.16 K 0.07 F 0.05 C 0.04 G 0.04 Y 0.03 N 0.01 C Shift Assignments>> C :: 173.663 CA :: 54.379 CB :: 43.101 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 :: 9.290 HA :: 5.628 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 :: 121.919 Ave N Shift Values>> N :: 120.52(4.2) 1.C11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.14 C 0.14 Y 0.11 F 0.11 I 0.07 E 0.06 K 0.05 V 0.05 R 0.05 T 0.05 H 0.04 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 174.827 CA :: 59.336 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) 1.G15 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 :: 176.944 CA :: 46.174 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.139 HA2 :: 4.328 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.621 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>> E 0.27 C 0.23 M 0.14 N 0.09 Y 0.08 K 0.05 F 0.04 Q 0.03 I 0.01 C Shift Assignments>> C :: 176.484 CA :: 55.279 CB :: 36.237 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 :: 7.540 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 :: 115.202 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 0.44 P 0.25 A 0.11 C 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> CA :: 48.079 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.598 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.085 Ave N Shift Values>> N :: 109.67(3.87) 1.S18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 177.186 CA :: 61.794 CB :: 62.186 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.17 C 0.17 H 0.14 Q 0.14 K 0.13 R 0.13 I 0.04 M 0.04 V 0.01 C Shift Assignments>> C :: 179.911 CA :: 58.158 CB :: 29.632 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 :: 7.353 HA :: 4.046 HB2 :: 1.381 HB3 :: 1.763 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.319 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 0.56 C 0.2 Y 0.11 F 0.08 V 0.01 E 0.01 C Shift Assignments>> C :: 175.762 CA :: 62.433 CB :: 37.717 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 :: 7.844 HA :: 4.101 HB2 :: 2.681 HB3 :: 2.260 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 :: 121.197 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 0.21 E 0.15 K 0.13 Q 0.11 H 0.11 R 0.1 I 0.1 M 0.02 V 0.02 C Shift Assignments>> C :: 179.227 CA :: 59.222 CB :: 29.328 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 :: 8.126 HA :: 3.575 HB2 :: 1.784 HB3 :: 1.784 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 :: 118.505 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 :: 176.837 CA :: 61.564 CB :: 62.655 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.884 HA :: 4.164 HB2 :: 3.891 HB3 :: 3.826 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 :: 113.842 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 0.23 K 0.18 Y 0.18 L 0.13 C 0.09 D 0.07 I 0.04 R 0.02 C Shift Assignments>> C :: 177.584 CA :: 57.877 CB :: 41.243 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 :: 7.522 HA :: 4.222 HB2 :: 1.643 HB3 :: 2.097 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 125.188 Ave N Shift Values>> N :: 121.86(3.9) 1.E24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.23 C 0.23 K 0.12 E 0.1 Q 0.09 H 0.08 R 0.07 L 0.01 V 0.01 P 0.01 M 0.01 C Shift Assignments>> C :: 178.253 CA :: 59.844 CB :: 28.473 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 :: 8.325 HA :: 3.438 HB2 :: 1.492 HB3 :: 1.131(S) 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 :: 120.478 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>> C 0.52 N 0.38 D 0.09 C Shift Assignments>> C :: 176.978 CA :: 56.569 CB :: 38.484 CG :: 175.880 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 :: 7.899 HA :: 4.243 HB2 :: 2.744 HB3 :: 2.744 HD21 :: 6.803 HD22 :: 7.663 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 :: 115.092 ND2 :: 112.732 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 0.64 A 0.28 I 0.04 C 0.02 HN Overlap>> 1.E84 1.E84 C Shift Assignments>> C :: 181.231 CA :: 55.368 CB :: 17.606 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.177 HA :: 4.134 HB1 :: 1.715 HB2 :: 1.715 HB3 :: 1.715 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.892 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 0.81 C 0.13 Y 0.01 F 0.01 V 0.01 C Shift Assignments>> C :: 177.352 CA :: 66.322 CB :: 38.202 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 :: 8.538 HA :: 3.870 HB :: 2.366 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 :: 118.708 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 0.14 I 0.11 R 0.1 H 0.1 K 0.08 Q 0.08 V 0.06 M 0.02 C Shift Assignments>> C :: 179.020 CA :: 60.054 CB :: 29.906 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 :: 8.545 HA :: 4.128 HB2 :: 1.885 HB3 :: 1.885 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 :: 119.298 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 0.19 C 0.18 M 0.17 R 0.11 Q 0.11 H 0.1 E 0.06 V 0.03 C Shift Assignments>> C :: 177.839 CA :: 57.149 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 :: 8.015 HA :: 4.186 HB2 :: 2.656 HB3 :: 2.038 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 :: 114.458 Ave N Shift Values>> N :: 120.09(3.57) 1.K30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.2 K 0.18 C 0.16 R 0.13 H 0.12 Q 0.09 E 0.07 V 0.01 C Shift Assignments>> C :: 175.684 CA :: 56.063(D) CB :: 32.336(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 :: 7.420 HA :: 3.806(D) HB2 :: 0.980(D) HB3 :: 1.184(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 :: 120.817 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 0.29 D 0.23 F 0.13 Y 0.12 C 0.09 L 0.09 C Shift Assignments>> C :: 173.458(D) CA :: 54.491(D) CB :: 39.390 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 :: 7.699(D) HA :: 4.991(D) HB2 :: 2.861(D) HB3 :: 2.861(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 0.44 P 0.42 C 0.1 I 0.02 C Shift Assignments>> C :: 178.290(D) CA :: 64.957(D) CB :: 31.695(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 :: 4.628(D) HB2 :: 1.948(D) HB3 :: 2.321(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 0.57 D 0.3 C 0.11 C Shift Assignments>> C :: 174.377(D) CA :: 53.111(D) CB :: 38.866(D) CG :: 177.940 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 :: 8.793(D) HA :: 4.866(D) HB2 :: 3.009(D) HB3 :: 2.769(D) HD21 :: 7.653 HD22 :: 7.004 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 :: 115.521(D) ND2 :: 113.361 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 0.61 L 0.27 C 0.09 C Shift Assignments>> C :: 176.706(D) CA :: 51.422(D) CB :: 22.089(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.300(D) HA :: 4.479(D) HB1 :: 1.428(D) HB2 :: 1.428(D) HB3 :: 1.428(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.233(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 0.39 D 0.26 L 0.09 F 0.08 C 0.07 Y 0.07 C Shift Assignments>> C :: 173.975(D) CA :: 53.413(D) CB :: 39.570(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 :: 4.722(D) HB2 :: 2.472(D) HB3 :: 2.875(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 :: 123.343(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 0.26 I 0.21 C 0.14 L 0.03 K 0.02 D 0.01 C Shift Assignments>> C :: 175.125(D) CA :: 59.838(D) CB :: 40.372(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 :: 7.576(D) HA :: 4.491(D) HB :: 1.446(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 :: 123.620(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 0.16 H 0.05 R 0.04 E 0.02 C Shift Assignments>> C :: 174.888(D) CA :: 54.414(D) CB :: 33.955(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 :: 8.770(D) HA :: 4.684(D) HB2 :: 1.762(D) HB3 :: 1.762(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 :: 127.992(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 0.22 F 0.21 Y 0.16 L 0.14 C 0.08 D 0.07 R 0.04 I 0.03 C Shift Assignments>> C :: 176.530(D) CA :: 57.799(D) CB :: 41.480(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 :: 8.978(D) HA :: 5.663(D) HB2 :: 3.517(D) HB3 :: 2.966(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 :: 124.170(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 :: 172.316(D) CA :: 57.623 CB :: 65.894(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.557(D) HA :: 4.863 HB2 :: 3.870(D) HB3 :: 4.236 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 :: 117.760(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 0.23 K 0.21 D 0.19 F 0.12 Y 0.08 C 0.05 R 0.05 N 0.02 C Shift Assignments>> C :: 174.024 CA :: 55.799 CB :: 41.681 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 :: 8.115 HA :: 5.202 HB2 :: 2.645 HB3 :: 2.647 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 :: 113.667 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 0.22 K 0.19 C 0.16 Q 0.14 R 0.1 H 0.09 E 0.04 V 0.01 C Shift Assignments>> C :: 172.604 CA :: 55.612 CB :: 32.818 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 :: 8.513 HA :: 4.253 HB2 :: 2.170 HB3 :: 1.952 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 :: 121.915 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>> P 0.67 A 0.14 N 0.06 G 0.04 C 0.03 D 0.01 C Shift Assignments>> CA :: 48.850 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.764 HA :: 4.644 HB1 :: 1.039 HB2 :: 1.039 HB3 :: 1.039 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.492 Ave N Shift Values>> N :: 123.23(3.54) 1.T43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P44 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.84 E 0.15 C Shift Assignments>> CB :: 28.621 CG :: 33.735 CD :: 180.875 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>> HE21 :: 7.576 HE22 :: 6.957 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>> NE2 :: 111.964 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A46 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T47 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G48 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F49 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.58 C 0.16 Y 0.13 F 0.11 C Shift Assignments>> C :: 172.616 CA :: 62.479 CB :: 38.727 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> HA :: 4.692 HB2 :: 3.084 HB3 :: 3.570 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) 1.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 0.13 Q 0.05 E 0.05 C Shift Assignments>> C :: 175.383 CA :: 53.661 CB :: 31.966 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 :: 9.514 HA :: 5.462 HB2 :: 2.435 HB3 :: 2.435 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 :: 128.664 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 0.29 P 0.11 K 0.04 Q 0.02 I 0.02 M 0.01 R 0.01 H 0.01 C Shift Assignments>> C :: 174.588 CA :: 61.784 CB :: 33.507 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 :: 9.688 HA :: 4.777 HB :: 2.346 HG11 :: 1.047 HG12 :: 1.047 HG13 :: 1.047 HG21 :: 1.047 HG22 :: 1.047 HG23 :: 1.047 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 :: 123.732 Ave N Shift Values>> N :: 121.14(4.54) 1.E53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate 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 :: 176.311(D) CA :: 54.041(D) CB :: 33.914(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 :: 9.861 HA :: 5.566 HB2 :: 2.252(D) HB3 :: 1.654(D) HG2 :: 1.818 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 :: 128.671 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 0.32 K 0.07 Q 0.05 P 0.05 M 0.04 R 0.02 H 0.01 I 0.01 E 0.01 C Shift Assignments>> C :: 176.237(D) CA :: 61.007(D) CB :: 33.551(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 :: 8.793(D) HA :: 4.769(D) HB :: 1.973(D) HG11 :: 0.668(D) HG12 :: 0.668(D) HG13 :: 0.668(D) HG21 :: 0.908(D) HG22 :: 0.908(D) HG23 :: 0.908(D) 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 :: 120.839(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 0.29 C 0.22 E 0.16 M 0.12 Y 0.07 F 0.04 K 0.02 D 0.01 Q 0.01 C Shift Assignments>> C :: 175.792(D) CA :: 53.883(D) CB :: 36.507(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 :: 10.004(D) HA :: 4.539(D) HB2 :: 2.859(D) HB3 :: 3.295(D) HD21 :: 7.824(D) HD22 :: 7.024(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 :: 130.583(D) ND2 :: 110.543(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 :: 173.104(D) CA :: 45.479(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.094(D) HA2 :: 4.088(D) HA3 :: 3.695(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.366(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>> H 0.18 R 0.17 M 0.17 C 0.15 Q 0.1 K 0.1 E 0.09 C Shift Assignments>> C :: 175.640 CA :: 54.505 CB :: 31.108 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 :: 7.808 HA :: 4.515 HB2 :: 2.020 HB3 :: 2.020 HG2 :: 2.269 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.672 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 0.04 N 0.02 C Shift Assignments>> C :: 176.381 CA :: 55.992 CB :: 41.583 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 :: 8.934 HA :: 4.434 HB2 :: 1.572 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 :: 129.176 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 0.25 P 0.15 K 0.02 I 0.02 Q 0.01 M 0.01 C Shift Assignments>> C :: 174.931 CA :: 62.365 CB :: 33.570 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 :: 9.249 HA :: 4.490 HB :: 2.100 HG11 :: 1.056 HG12 :: 1.056 HG13 :: 1.056 HG21 :: 1.056 HG22 :: 1.056 HG23 :: 1.056 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 :: 126.396 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 0.19 M 0.17 Q 0.13 K 0.12 Y 0.03 V 0.01 H 0.01 F 0.01 R 0.01 I 0.01 C Shift Assignments>> C :: 173.365 CA :: 57.034 CB :: 35.070 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 :: 7.645 HA :: 4.597 HB2 :: 2.943 HB3 :: 2.943 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 :: 118.845 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 :: 174.790 CA :: 55.334 CB :: 64.611 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.545 HA :: 5.138 HB2 :: 3.616 HB3 :: 3.616 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 :: 122.148 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 0.15 V 0.11 I 0.09 K 0.06 M 0.05 Y 0.05 Q 0.05 F 0.02 C Shift Assignments>> C :: 180.983 CA :: 60.024 CB :: 35.233 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 :: 8.487 HA :: 4.203 HB2 :: 2.079 HB3 :: 2.079 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 :: 134.636(S) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.27 V 0.17 K 0.11 R 0.1 E 0.08 H 0.08 M 0.07 Q 0.03 P 0.01 I 0.01 C Shift Assignments>> C :: 178.292 CA :: 59.771 CB :: 31.863 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> HA :: 3.967 HB2 :: 1.554 HB3 :: 1.554 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.73 C 0.13 D 0.13 C Shift Assignments>> C :: 175.843 CA :: 52.717 CB :: 37.965 CG :: 177.401 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 :: 8.352 HA :: 4.818 HB2 :: 3.058 HB3 :: 2.501 HD21 :: 7.553 HD22 :: 6.953 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 :: 114.688 ND2 :: 112.179 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 :: 176.168 CA :: 46.054 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.540 HA2 :: 3.934 HA3 :: 4.479 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.817 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 :: 173.891 CA :: 45.685 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.688 HA2 :: 3.240 HA3 :: 4.045 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.475 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 0.56 L 0.22 R 0.1 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 174.132 CA :: 44.601 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.652 HA2 :: 3.863 HA3 :: 4.162 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.049 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 0.19 C 0.18 Q 0.16 R 0.09 H 0.08 E 0.04 V 0.02 C Shift Assignments>> C :: 176.507 CA :: 56.714 CB :: 33.052 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 :: 8.479 HA :: 4.346 HB2 :: 2.404 HB3 :: 2.581 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 :: 117.712 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 E 0.01 H 0.01 Q 0.01 V 0.01 C Shift Assignments>> C :: 175.741 CA :: 62.053 CB :: 28.005 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 :: 8.407 HA :: 3.449 HB :: 1.791 HG11 :: -0.013 HG12 :: -0.013 HG13 :: -0.013 HG21 :: 0.548 HG22 :: 0.548 HG23 :: 0.548 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 :: 119.101 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 0.22 L 0.18 F 0.06 C 0.05 K 0.04 Y 0.04 C Shift Assignments>> C :: 175.663 CA :: 52.839 CB :: 40.899 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 :: 7.637 HA :: 4.528 HB2 :: 3.038 HB3 :: 1.979 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 :: 122.578 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 0.77 C 0.11 D 0.11 C Shift Assignments>> C :: 175.166 CA :: 52.249 CB :: 39.561 CG :: 175.485 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 :: 7.406 HA :: 4.633 HB2 :: 3.087 HB3 :: 3.087 HD21 :: 7.129 HD22 :: 7.399 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 :: 112.835 ND2 :: 110.773 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 0.51 Q 0.44 E 0.03 C Shift Assignments>> C :: 177.226 CA :: 58.358 CB :: 28.285 CG :: 33.189 CD :: 180.101 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 :: 8.626 HA :: 3.915 HB2 :: 2.049 HB3 :: 2.049 HE21 :: 7.980 HE22 :: 6.728 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 :: 118.977 NE2 :: 111.876 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 0.21 K 0.12 E 0.11 Q 0.08 H 0.08 R 0.07 V 0.02 M 0.01 C Shift Assignments>> C :: 179.855 CA :: 60.042 CB :: 28.925 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 :: 8.367 HA :: 3.980 HB2 :: 2.081 HB3 :: 2.069 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 :: 120.939 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 0.17 K 0.08 V 0.08 M 0.08 Q 0.07 I 0.06 Y 0.05 F 0.02 H 0.01 R 0.01 C Shift Assignments>> C :: 179.874 CA :: 59.354 CB :: 35.171 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 :: 8.578 HA :: 4.107 HB2 :: 1.729 HB3 :: 1.729 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 :: 118.111 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 0.55 P 0.29 C 0.1 I 0.04 C Shift Assignments>> C :: 177.354 CA :: 66.082 CB :: 31.288 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 :: 7.466 HA :: 3.263 HB :: 1.652 HG11 :: 0.259 HG12 :: 0.259 HG13 :: 0.259 HG21 :: 0.566 HG22 :: 0.566 HG23 :: 0.566 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 :: 119.187 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 0.2 K 0.12 E 0.1 Q 0.1 R 0.09 H 0.08 L 0.02 M 0.01 C Shift Assignments>> C :: 179.749 CA :: 59.530 CB :: 28.324 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 :: 8.578 HA :: 3.898 HB2 :: 2.141 HB3 :: 2.141 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 :: 119.946 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 0.25 E 0.15 R 0.12 H 0.11 I 0.09 Q 0.08 K 0.07 V 0.06 M 0.03 C Shift Assignments>> C :: 179.346 CA :: 59.828 CB :: 30.081 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 :: 7.608 HA :: 4.225 HB2 :: 2.025 HB3 :: 2.025 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 :: 119.732 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 0.78 C 0.15 V 0.02 Y 0.02 F 0.01 C Shift Assignments>> C :: 178.372 CA :: 65.871 CB :: 37.878 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 :: 7.091 HA :: 3.683 HB :: 2.124 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 :: 119.734 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 :: 179.001 CA :: 57.459 CB :: 37.144 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 :: 8.840 HA :: 4.793 HB2 :: 3.648 HB3 :: 3.480 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 :: 118.269 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 0.6 A 0.31 I 0.04 C 0.02 C Shift Assignments>> C :: 180.972 CA :: 55.391 CB :: 17.908 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.931 HA :: 4.330 HB1 :: 1.670 HB2 :: 1.670 HB3 :: 1.670 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.921 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 0.07 V 0.03 C Shift Assignments>> C :: 179.835(D) CA :: 57.395(D) CB :: 31.637(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 :: 7.468 HA :: 4.268(D) HB2 :: 2.211(D) HB3 :: 2.211(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 :: 117.870 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 0.76 C 0.16 V 0.04 Y 0.01 F 0.01 C Shift Assignments>> C :: 177.124(D) CA :: 66.072(D) CB :: 37.565(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 :: 3.430(D) HB :: 1.867(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 :: 122.234(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 :: 177.161(D) CA :: 47.305(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.974(D) HA2 :: 3.644(D) HA3 :: 4.137(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.613(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 0.22 E 0.16 R 0.12 H 0.12 Q 0.1 K 0.1 I 0.07 V 0.03 M 0.03 HN Overlap>> 1.A26 1.A26 C Shift Assignments>> C :: 178.847(D) CA :: 59.249(D) CB :: 29.871(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 :: 8.197(D) HA :: 4.054(D) HB2 :: 2.180(D) HB3 :: 2.180(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 :: 121.874(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 0.53 M 0.4 C 0.02 I 0.02 C Shift Assignments>> C :: 180.014(D) CA :: 54.703(D) CB :: 18.524(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.592(D) HA :: 4.126(D) HB1 :: 1.483(D) HB2 :: 1.483(D) HB3 :: 1.483(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.164(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 0.24 K 0.15 D 0.1 F 0.09 Y 0.06 C 0.05 G 0.01 C Shift Assignments>> C :: 177.760(D) CA :: 56.423(D) CB :: 42.739(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 :: 8.056(D) HA :: 4.147(D) HB2 :: 1.481(D) HB3 :: 1.800(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 :: 117.955(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 0.87 M 0.1 C 0.01 C Shift Assignments>> C :: 176.840(D) CA :: 52.275(D) CB :: 19.017(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.240(D) HA :: 4.421(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 :: 120.283(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 0.16 M 0.14 V 0.07 R 0.06 H 0.05 E 0.03 C Shift Assignments>> C :: 181.273(D) CA :: 58.290(D) CB :: 33.357(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 :: 7.197(D) HA :: 4.080(D) HB2 :: 1.799(D) HB3 :: 1.799(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 :: 125.000(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 60 #Clerical: 26 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 79 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 9 Shift Relative Order (SRO) Results: #Consistent: 88 #Suspicious: 0 C Shift Results: #Consistent: 159 #Duplicate: 75 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 232 #Duplicate: 114 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 55 #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 = 62.715(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.8577e-01 1.P3 CB = 31.967(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.2102e-01 1.P3 HA = 4.615(D), Expected = 4.40, Std = 0.3300, ChiSquare = 5.1471e-01 1.P3 HB2 = 1.689(D), Expected = 2.08, Std = 0.3500, ChiSquare = 2.6393e-01 1.P3 HB3 = 2.225(D), Expected = 2.00, Std = 0.3600, ChiSquare = 5.3197e-01 1.V4 C = 174.099(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.2341e-01 1.V4 CA = 61.669(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.7406e-01 1.V4 CB = 34.529(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.1488e-01 1.V4 H = 8.219(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.1561e-01 1.V4 HA = 4.382(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.4062e-01 1.V4 HB = 1.717(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.1115e-01 1.V4 HG11 = 0.769(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.1451e-01 1.V4 HG12 = 0.769(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.1451e-01 1.V4 HG13 = 0.769(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.1451e-01 1.V4 HG21 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 1.V4 HG22 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 1.V4 HG23 = 0.769(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.1184e-01 1.V4 N = 122.030(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.4458e-01 1.Q5 C = 175.182(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.6295e-01 1.Q5 CA = 54.220(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.7215e-01 1.Q5 CB = 30.206(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.7668e-01 1.Q5 CG = 33.572(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.6551e-01 1.Q5 CD = 179.734(D), Expected = 179.69, Std = 1.2900, ChiSquare = 9.7279e-01 1.Q5 H = 8.651(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.6508e-01 1.Q5 HA = 4.908(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.4706e-01 1.Q5 HB2 = 2.079(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.0765e-01 1.Q5 HB3 = 2.079(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.3311e-01 1.Q5 HE21 = 6.702(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.3187e-01 1.Q5 HE22 = 7.342(D), Expected = 7.02, Std = 0.4400, ChiSquare = 4.6428e-01 1.Q5 N = 126.704(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.8388e-02 1.Q5 NE2 = 110.938(D), Expected = 111.87, Std = 1.7200, ChiSquare = 5.8791e-01 1.V6 C = 173.716(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.1629e-01 1.V6 CA = 61.496(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.2818e-01 1.V6 CB = 32.695(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.8440e-01 1.V6 H = 8.919(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.4783e-01 1.V6 HA = 4.892(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.2615e-01 1.V6 HB = 1.752(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.7616e-01 1.V6 HG11 = 0.989(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4084e-01 1.V6 HG12 = 0.989(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4084e-01 1.V6 HG13 = 0.989(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.4084e-01 1.V6 HG21 = 0.677(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.6045e-01 1.V6 HG22 = 0.677(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.6045e-01 1.V6 HG23 = 0.677(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.6045e-01 1.V6 N = 128.623(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.9304e-02 1.E24 HB3 = 1.131(S), Expected = 1.99, Std = 0.2300, ChiSquare = 1.8788e-04 1.K30 CA = 56.063(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.8681e-01 1.K30 CB = 32.336(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.9868e-01 1.K30 HA = 3.806(D), Expected = 4.27, Std = 0.4400, ChiSquare = 2.9163e-01 1.K30 HB2 = 0.980(D), Expected = 1.78, Std = 0.2500, ChiSquare = 1.3743e-03 1.K30 HB3 = 1.184(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.9469e-02 1.F31 C = 173.458(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.2417e-01 1.F31 CA = 54.491(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.6256e-01 1.F31 H = 7.699(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.5859e-01 1.F31 HA = 4.991(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.2652e-01 1.F31 HB2 = 2.861(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.0716e-01 1.F31 HB3 = 2.861(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.6304e-01 1.F31 N = 115.823(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.6832e-01 1.P32 C = 178.290(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.0779e-01 1.P32 CA = 64.957(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.8444e-01 1.P32 CB = 31.695(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.9549e-01 1.P32 HA = 4.628(D), Expected = 4.40, Std = 0.3300, ChiSquare = 4.8962e-01 1.P32 HB2 = 1.948(D), Expected = 2.08, Std = 0.3500, ChiSquare = 7.0607e-01 1.P32 HB3 = 2.321(D), Expected = 2.00, Std = 0.3600, ChiSquare = 3.7257e-01 1.N33 C = 174.377(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.1786e-01 1.N33 CA = 53.111(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.1950e-01 1.N33 CB = 38.866(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.1706e-01 1.N33 H = 8.793(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.7211e-01 1.N33 HA = 4.866(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.8614e-01 1.N33 HB2 = 3.009(D), Expected = 2.81, Std = 0.3100, ChiSquare = 5.2092e-01 1.N33 HB3 = 2.769(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.5409e-01 1.N33 N = 115.521(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.9761e-01 1.A34 C = 176.706(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.2736e-01 1.A34 CA = 51.422(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.8557e-01 1.A34 CB = 22.089(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.2469e-02 1.A34 H = 7.300(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.3361e-01 1.A34 HA = 4.479(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.1868e-01 1.A34 HB1 = 1.428(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.6418e-01 1.A34 HB2 = 1.428(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.6418e-01 1.A34 HB3 = 1.428(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.6418e-01 1.A34 N = 122.233(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.7822e-01 1.D35 C = 173.975(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.6583e-01 1.D35 CA = 53.413(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.2931e-01 1.D35 CB = 39.570(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.1872e-01 1.D35 H = 8.757(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.4089e-01 1.D35 HA = 4.722(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.7997e-01 1.D35 HB2 = 2.472(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.4016e-01 1.D35 HB3 = 2.875(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.4257e-01 1.D35 N = 123.343(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.8538e-01 1.I36 C = 175.125(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.0572e-01 1.I36 CA = 59.838(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.0849e-01 1.I36 CB = 40.372(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.8848e-01 1.I36 H = 7.576(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.0053e-01 1.I36 HA = 4.491(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.7865e-01 1.I36 HB = 1.446(D), Expected = 1.78, Std = 0.2900, ChiSquare = 2.4943e-01 1.I36 N = 123.620(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.1379e-01 1.K37 C = 174.888(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.8103e-01 1.K37 CA = 54.414(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.4902e-01 1.K37 CB = 33.955(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.1279e-01 1.K37 H = 8.770(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.3371e-01 1.K37 HA = 4.684(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.4675e-01 1.K37 HB2 = 1.762(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.4260e-01 1.K37 HB3 = 1.762(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.3506e-01 1.K37 N = 127.992(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.5566e-02 1.F38 C = 176.530(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.7699e-01 1.F38 CA = 57.799(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.1293e-01 1.F38 CB = 41.480(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.7590e-01 1.F38 H = 8.978(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.9071e-01 1.F38 HA = 5.663(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.9943e-02 1.F38 HB2 = 3.517(D), Expected = 3.00, Std = 0.3700, ChiSquare = 1.6232e-01 1.F38 HB3 = 2.966(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.2829e-01 1.F38 N = 124.170(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.7349e-01 1.S39 C = 172.316(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.8040e-01 1.S39 CB = 65.894(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.5711e-01 1.S39 H = 9.557(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.0433e-02 1.S39 HB2 = 3.870(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.6809e-01 1.S39 N = 117.760(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.7415e-01 1.E53 C = 176.311(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.7437e-01 1.E53 CA = 54.041(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.1667e-01 1.E53 CB = 33.914(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.3222e-02 1.E53 HB2 = 2.252(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.6926e-01 1.E53 HB3 = 1.654(D), Expected = 1.99, Std = 0.2300, ChiSquare = 1.4405e-01 1.V54 C = 176.237(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.4538e-01 1.V54 CA = 61.007(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.0409e-01 1.V54 CB = 33.551(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.4648e-01 1.V54 H = 8.793(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.5281e-01 1.V54 HA = 4.769(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.1815e-01 1.V54 HB = 1.973(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.8255e-01 1.V54 HG11 = 0.668(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.3323e-01 1.V54 HG12 = 0.668(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.3323e-01 1.V54 HG13 = 0.668(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.3323e-01 1.V54 HG21 = 0.908(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9971e-01 1.V54 HG22 = 0.908(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9971e-01 1.V54 HG23 = 0.908(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.9971e-01 1.V54 N = 120.839(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.4714e-01 1.N55 C = 175.792(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.7058e-01 1.N55 CA = 53.883(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.5523e-01 1.N55 CB = 36.507(D), Expected = 38.69, Std = 1.6900, ChiSquare = 1.9646e-01 1.N55 H = 10.004(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.2596e-03 1.N55 HA = 4.539(D), Expected = 4.67, Std = 0.3600, ChiSquare = 7.1594e-01 1.N55 HB2 = 2.859(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.7441e-01 1.N55 HB3 = 3.295(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.8633e-02 1.N55 HD21 = 7.824(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.2340e-01 1.N55 HD22 = 7.024(D), Expected = 7.14, Std = 0.4900, ChiSquare = 8.1286e-01 1.N55 N = 130.583(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.8333e-03 1.N55 ND2 = 110.543(D), Expected = 112.75, Std = 2.2300, ChiSquare = 3.2233e-01 1.G56 C = 173.104(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.8368e-01 1.G56 CA = 45.479(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.2331e-01 1.G56 H = 9.094(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.3984e-01 1.G56 HA2 = 4.088(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.4979e-01 1.G56 HA3 = 3.695(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.7954e-01 1.G56 N = 103.366(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.0333e-01 1.K62 N = 134.636(S), Expected = 121.05, Std = 3.7700, ChiSquare = 3.1370e-04 1.K81 C = 179.835(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.1015e-01 1.K81 CA = 57.395(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.3970e-01 1.K81 CB = 31.637(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.1714e-01 1.K81 HA = 4.268(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9637e-01 1.K81 HB2 = 2.211(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.4708e-02 1.K81 HB3 = 2.211(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.1082e-02 1.I82 C = 177.124(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.0698e-01 1.I82 CA = 66.072(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.5928e-02 1.I82 CB = 37.565(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.9804e-01 1.I82 H = 8.254(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.6950e-01 1.I82 HA = 3.430(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.8048e-01 1.I82 HB = 1.867(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.6418e-01 1.I82 N = 122.234(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5649e-01 1.G83 C = 177.161(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.0027e-02 1.G83 CA = 47.305(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.4458e-01 1.G83 H = 8.974(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.2180e-01 1.G83 HA2 = 3.644(D), Expected = 3.97, Std = 0.3700, ChiSquare = 3.7827e-01 1.G83 HA3 = 4.137(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.2182e-01 1.G83 N = 106.613(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.2957e-01 1.E84 C = 178.847(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.1066e-01 1.E84 CA = 59.249(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.5602e-01 1.E84 CB = 29.871(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.3559e-01 1.E84 H = 8.197(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.2165e-01 1.E84 HA = 4.054(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.3262e-01 1.E84 HB2 = 2.180(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.4612e-01 1.E84 HB3 = 2.180(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.0876e-01 1.E84 N = 121.874(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.2936e-01 1.A85 C = 180.014(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.8570e-01 1.A85 CA = 54.703(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.2988e-01 1.A85 CB = 18.524(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.9057e-01 1.A85 H = 7.592(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.1090e-01 1.A85 HA = 4.126(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.6071e-01 1.A85 HB1 = 1.483(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0897e-01 1.A85 HB2 = 1.483(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0897e-01 1.A85 HB3 = 1.483(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0897e-01 1.A85 N = 122.164(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.6332e-01 1.L86 C = 177.760(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.9736e-01 1.L86 CA = 56.423(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.0618e-01 1.L86 CB = 42.739(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1950e-01 1.L86 H = 8.056(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8894e-01 1.L86 HA = 4.147(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.1281e-01 1.L86 HB2 = 1.481(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.0438e-01 1.L86 HB3 = 1.800(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.3670e-01 1.L86 N = 117.955(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.1669e-01 1.A87 C = 176.840(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.7263e-01 1.A87 CA = 52.275(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.6221e-01 1.A87 CB = 19.017(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.9695e-01 1.A87 H = 7.240(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.0960e-01 1.A87 HA = 4.421(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.1443e-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 = 120.283(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.0514e-01 1.K88 C = 181.273(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.0531e-02 1.K88 CA = 58.290(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.4246e-01 1.K88 CB = 33.357(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.5008e-01 1.K88 H = 7.197(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.7924e-02 1.K88 HA = 4.080(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.6587e-01 1.K88 HB2 = 1.799(D), Expected = 1.78, Std = 0.2500, ChiSquare = 9.3942e-01 1.K88 HB3 = 1.799(D), Expected = 1.74, Std = 0.2700, ChiSquare = 8.2703e-01 1.K88 N = 125.000(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.9476e-01