Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.K1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.22 K 0.19 Q 0.19 C 0.17 R 0.08 H 0.07 E 0.03 V 0.01 C Shift Assignments>> C :: 172.4 CA :: 55.78(D) CB :: 33.22(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>> HA :: 4.152 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.E2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.18 H 0.16 K 0.16 E 0.13 R 0.13 C 0.12 M 0.05 L 0.01 I 0.01 C Shift Assignments>> C :: 175.7 CA :: 55.81(D) CB :: 29.31(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 :: 8.715(D) HA :: 4.613 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.9(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.4 CA :: 61.41(D) CB :: 70.40(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.198(D) HA :: 4.468 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.4(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.75 M 0.21 C 0.02 C Shift Assignments>> C :: 178.0 CA :: 53.50(D) CB :: 18.81(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.417(D) HA :: 4.292 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.2(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.76 M 0.2 C 0.02 HN Overlap>> 1.F46 1.A52 1.F46 1.A52 C Shift Assignments>> C :: 178.2 CA :: 53.5(D) CB :: 18.85(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.148(D) HA :: 4.271 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.3(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.74 M 0.21 C 0.02 HN Overlap>> 1.K91 1.K91 C Shift Assignments>> C :: 178.6 CA :: 53.62(D) CB :: 18.86(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.96(D) HA :: 4.242 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.6(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 K 0.19 M 0.16 Q 0.12 R 0.1 H 0.08 E 0.05 V 0.05 C Shift Assignments>> C :: 177.1 CA :: 57.80(D) CB :: 32.77(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 :: 7.979(D) HA :: 4.148 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 :: 118.6(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.28 I 0.17 C 0.16 L 0.02 D 0.02 HN Overlap>> 1.Y97 1.Y97 C Shift Assignments>> C :: 176.6 CA :: 58.79(D) CB :: 39.31(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 :: 8.017(D) HA :: 4.576 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 :: 118.9(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.18 Q 0.18 C 0.14 H 0.14 E 0.13 R 0.1 L 0.03 I 0.03 M 0.02 HN Overlap>> 1.Y73 1.Y73 1.K61 1.R10 1.K61 1.R10 C Shift Assignments>> C :: 176.7 CA :: 56.87(D) CB :: 28.68(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 :: 8.137(D) HA :: 4.333 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.4(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 E 0.17 H 0.17 C 0.15 Q 0.13 M 0.08 K 0.07 V 0.01 I 0.01 HN Overlap>> 1.Y73 1.E9 1.K61 1.Y73 1.E9 1.K61 1.N24 1.N24 C Shift Assignments>> C :: 176.8 CA :: 57.17(D) CB :: 30.47(D) 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 :: 8.181(D) HA :: 4.274 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.5(D) 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.Q11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 K 0.16 H 0.15 E 0.15 C 0.13 R 0.13 M 0.04 I 0.02 L 0.01 HN Overlap>> 1.Q28 1.Q28 1.K98 1.K98 C Shift Assignments>> C :: 176.2 CA :: 56.66(D) CB :: 29.30(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 :: 8.172(D) HA :: 4.279 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.0(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 K 0.18 H 0.15 C 0.13 E 0.12 R 0.11 L 0.04 M 0.03 I 0.01 HN Overlap>> 1.N34 1.C40 1.N34 1.C40 C Shift Assignments>> C :: 174.5 CA :: 55.84(D) CB :: 28.74(D) 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 :: 8.276(D) HA :: 4.687 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 :: 117.8(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.21 K 0.19 C 0.17 Q 0.16 R 0.09 H 0.08 E 0.04 V 0.01 HN Overlap>> 1.Q74 1.Y25 1.Q74 1.Y25 1.H119 1.H119 C Shift Assignments>> C :: 176.0 CA :: 56.12(D) CB :: 33.01(D) 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 :: 8.233(D) HA :: 4.490 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 :: 120.7(D) Ave N Shift Values>> N :: 120.09(3.57) 1.D14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.53 D 0.13 C 0.11 Y 0.08 F 0.07 L 0.03 E 0.01 M 0.01 C Shift Assignments>> C :: 175.3 CA :: 53.35(D) CB :: 38.39(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 :: 8.416(D) HA :: 4.800 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.8(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S77 1.S77 C Shift Assignments>> C :: 174.8 CA :: 58.73(D) CB :: 63.86(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.216(D) HA :: 4.513 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.8(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.C110 1.S22 1.S90 1.C110 1.S22 1.S90 C Shift Assignments>> C :: 175.1 CA :: 58.99(D) CB :: 63.75(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.284(D) HA :: 4.570 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 :: 117.2(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S89 1.S89 C Shift Assignments>> C :: 175.0 CA :: 62.38(D) CB :: 69.61(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.098(D) HA :: 4.436 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.7(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.0 CA :: 58.92(D) CB :: 63.85(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.187(D) HA :: 4.526 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 :: 117.4(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.76 M 0.2 C 0.02 C Shift Assignments>> C :: 178.1 CA :: 53.44(D) CB :: 18.85(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.252(D) HA :: 4.337 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.5(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.78 M 0.18 C 0.01 HN Overlap>> 1.K91 1.M79 1.K37 1.R33 1.K91 1.M79 1.K37 1.R33 C Shift Assignments>> C :: 178.3 CA :: 53.28(D) CB :: 18.86(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.099(D) HA :: 4.336 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.5(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T87 1.T87 C Shift Assignments>> C :: 175.4 CA :: 59.18(D) CB :: 63.82(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.085(D) HA :: 4.500 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 :: 113.7(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S16 1.C110 1.S16 1.C110 1.S90 1.S90 C Shift Assignments>> C :: 175.6 CA :: 59.43(D) CB :: 63.69 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.218(D) HA :: 4.520 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 :: 117.2(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S50 1.S50 C Shift Assignments>> C :: 175.0 CA :: 59.53(D) CB :: 63.58(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.200 HA :: 4.469 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 :: 117.0 Ave N Shift Values>> N :: 116.28(3.52) 1.N24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.33 D 0.16 Y 0.14 F 0.13 C 0.12 L 0.05 E 0.01 I 0.01 M 0.01 HN Overlap>> 1.R10 1.R10 C Shift Assignments>> C :: 176.1 CA :: 54.60(D) CB :: 38.73(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 :: 8.272(D) HA :: 4.736 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.5(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.36 Y 0.22 F 0.19 C 0.18 E 0.01 HN Overlap>> 1.Q74 1.Q74 1.M13 1.M13 C Shift Assignments>> C :: 177.1 CA :: 60.57(D) CB :: 38.51(D) 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 :: 8.192(D) HA :: 4.366 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.7(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.26 Y 0.24 D 0.12 L 0.12 C 0.11 I 0.05 K 0.04 N 0.02 C Shift Assignments>> C :: 176.0 CA :: 57.20(D) CB :: 40.28 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.396(D) HA :: 4.470 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 :: 117.4(D) Ave N Shift Values>> N :: 120.17(4.64) 1.N27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.22 Y 0.19 F 0.17 C 0.16 D 0.11 L 0.04 E 0.03 I 0.02 M 0.01 C Shift Assignments>> C :: 177.9 CA :: 55.48(D) CB :: 38.43(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 :: 8.314(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 :: 119.2(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.16 K 0.16 C 0.15 R 0.12 E 0.12 H 0.12 I 0.05 L 0.05 M 0.01 HN Overlap>> 1.Q11 1.K98 1.Q11 1.K98 C Shift Assignments>> C :: 177.9 CA :: 57.43(D) CB :: 28.32(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 :: 8.188(D) HA :: 4.245 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.0(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 K 0.17 M 0.15 R 0.14 H 0.12 E 0.1 Q 0.05 V 0.03 HN Overlap>> 1.M30 1.M30 C Shift Assignments>> C :: 177.9 CA :: 57.34(D) CB :: 32.03(D) 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 :: 8.098(D) HA :: 4.364 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.5(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 C 0.18 M 0.17 R 0.12 H 0.11 Q 0.09 E 0.07 V 0.03 HN Overlap>> 1.M29 1.M29 C Shift Assignments>> C :: 177.5 CA :: 57.06(D) CB :: 32.42(D) 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 :: 8.074(D) HA :: 4.403 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.5(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 K 0.19 M 0.15 Q 0.1 R 0.1 H 0.09 E 0.06 V 0.05 HN Overlap>> 1.V124 1.V124 C Shift Assignments>> C :: 177.4 CA :: 57.86(D) CB :: 32.66(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 :: 7.920(D) HA :: 4.253 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.4(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.3 CA :: 59.47(D) CB :: 63.77(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.953(D) HA :: 4.424 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.1(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 E 0.17 H 0.17 C 0.15 Q 0.13 M 0.08 K 0.07 V 0.01 I 0.01 HN Overlap>> 1.K91 1.M79 1.K91 1.M79 1.A20 1.A20 C Shift Assignments>> C :: 176.4 CA :: 57.09(D) CB :: 30.39(D) 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 :: 8.111(D) HA :: 4.326 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.6(D) 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.N34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.44 D 0.15 C 0.11 Y 0.1 F 0.09 L 0.04 E 0.01 M 0.01 HN Overlap>> 1.H12 1.H12 1.C40 1.C40 C Shift Assignments>> C :: 175.6 CA :: 53.93(D) CB :: 38.59(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 :: 8.238(D) HA :: 4.705 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 :: 117.9(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 K 0.21 D 0.15 R 0.13 F 0.1 Y 0.07 C 0.05 N 0.01 HN Overlap>> 1.Y76 1.Y76 C Shift Assignments>> C :: 177.7 CA :: 55.88(D) CB :: 42.20(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 :: 4.413 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.0(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.0 CA :: 62.65(D) CB :: 69.74(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.923(D) HA :: 4.356 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 :: 112.3(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 M 0.18 C 0.18 Q 0.12 R 0.11 H 0.09 E 0.05 V 0.03 HN Overlap>> 1.I81 1.F46 1.I81 1.F46 1.A52 1.A20 1.A52 1.A20 C Shift Assignments>> C :: 176.4 CA :: 56.93(D) CB :: 32.69(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 :: 8.063(D) HA :: 4.566 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.4(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.51 D 0.14 C 0.1 Y 0.08 F 0.07 L 0.03 M 0.01 E 0.01 C Shift Assignments>> C :: 175.1 CA :: 53.40(D) CB :: 38.51(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 :: 8.245(D) HA :: 4.770 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.4(D) Ave N Shift Values>> N :: 120.65(3.86) 1.R39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 H 0.17 C 0.14 E 0.14 Q 0.12 M 0.11 K 0.09 HN Overlap>> 1.K104 1.K104 C Shift Assignments>> C :: 175.8 CA :: 56.22(D) CB :: 30.78(D) 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 :: 8.077(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.1(D) 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.C40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.29 L 0.18 F 0.13 N 0.12 Y 0.11 C 0.07 K 0.05 HN Overlap>> 1.H12 1.N34 1.H12 1.N34 C Shift Assignments>> C :: 173.8 CA :: 54.91(D) CB :: 40.60(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.206(D) 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 :: 117.8(D) Ave N Shift Values>> N :: 120.17(4.64) 1.K41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.25 C 0.17 K 0.17 Q 0.15 H 0.09 R 0.09 E 0.03 C Shift Assignments>> CA :: 54.32(D) CB :: 32.91(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 :: 8.326(D) HA :: 4.680 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 :: 123.4(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.43 V 0.38 C 0.14 I 0.01 C Shift Assignments>> C :: 176.6 CA :: 63.3(D) CB :: 31.96(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 :: 4.507 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.V43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.46 C 0.24 P 0.19 K 0.02 Q 0.01 R 0.01 I 0.01 M 0.01 HN Overlap>> 1.K98 1.K98 C Shift Assignments>> C :: 175.7 CA :: 62.2(D) CB :: 33.15(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 :: 8.079(D) HA :: 4.161 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 :: 119.1(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.18 C 0.09 Y 0.07 F 0.07 L 0.05 C Shift Assignments>> C :: 175.3 CA :: 53.34(D) CB :: 38.83(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 :: 8.339(D) HA :: 4.811 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 121.2(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.3 CA :: 62.26(D) CB :: 69.59(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.964(D) HA :: 4.315 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.8(D) Ave N Shift Values>> N :: 115.42(4.75) 1.F46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.28 C 0.16 I 0.13 D 0.04 L 0.03 N 0.01 HN Overlap>> 1.K37 1.A52 1.E111 1.Q60 1.A5 1.K37 1.A52 1.E111 1.Q60 1.A5 C Shift Assignments>> C :: 175.9 CA :: 58.18(D) CB :: 39.20(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 :: 8.097(D) HA :: 4.663 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 :: 121.3(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.44 P 0.31 C 0.18 K 0.01 HN Overlap>> 1.Y92 1.Y92 C Shift Assignments>> C :: 175.8 CA :: 62.74(D) CB :: 32.72(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 :: 7.879(D) HA :: 4.050 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 :: 119.9(D) Ave N Shift Values>> N :: 121.14(4.54) 1.H48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 K 0.18 H 0.15 C 0.13 E 0.12 R 0.11 L 0.04 M 0.03 I 0.01 HN Overlap>> 1.D121 1.D121 C Shift Assignments>> C :: 174.3 CA :: 55.66(D) CB :: 28.72(D) 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 :: 8.373(D) HA :: 4.719 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.7(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.18 H 0.16 K 0.16 E 0.14 R 0.13 C 0.13 M 0.04 I 0.01 L 0.01 HN Overlap>> 1.R85 1.H119 1.R85 1.H119 C Shift Assignments>> C :: 175.7 CA :: 56.03(D) CB :: 29.32(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 :: 8.273(D) HA :: 4.465 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 :: 120.9(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S23 1.S23 C Shift Assignments>> C :: 175.0 CA :: 58.17(D) CB :: 64.35(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.305(D) HA :: 4.556 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 :: 117.0(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 L 0.2 F 0.14 D 0.12 Y 0.1 R 0.08 C 0.06 I 0.01 N 0.01 C Shift Assignments>> C :: 177.9 CA :: 56.70(D) CB :: 41.85(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 :: 8.350(D) HA :: 4.269 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.2(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.67 M 0.28 C 0.02 HN Overlap>> 1.F46 1.K37 1.F46 1.K37 1.E111 1.Q60 1.A5 1.E111 1.Q60 1.A5 C Shift Assignments>> C :: 178.7 CA :: 53.86(D) CB :: 18.57(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.100(D) HA :: 4.258 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.3(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.38 C 0.14 Y 0.13 F 0.11 D 0.1 E 0.04 L 0.03 M 0.02 I 0.01 C Shift Assignments>> C :: 176.1 CA :: 54.46(D) CB :: 38.15(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 :: 8.003(D) HA :: 4.653 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 117.0(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.47 P 0.41 C 0.1 I 0.01 HN Overlap>> 1.Y92 1.Y92 C Shift Assignments>> C :: 176.9 CA :: 64.88(D) CB :: 32.14(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 :: 7.868(D) HA :: 3.874 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.7(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.18 Q 0.16 C 0.16 E 0.14 H 0.13 R 0.1 I 0.06 L 0.02 M 0.02 C Shift Assignments>> C :: 177.2 CA :: 57.79(D) CB :: 28.72(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 :: 8.287(D) HA :: 4.369 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.7(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.68 M 0.26 C 0.02 C Shift Assignments>> C :: 179.0 CA :: 54.05(D) CB :: 18.85(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.965(D) HA :: 4.322 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.6(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.44 V 0.42 C 0.1 I 0.01 C Shift Assignments>> C :: 177.5 CA :: 64.34(D) CB :: 32.06(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 :: 7.999(D) HA :: 3.988 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.4(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.21 L 0.19 F 0.18 Y 0.14 K 0.1 C 0.08 N 0.04 I 0.01 C Shift Assignments>> C :: 175.5 CA :: 56.08(D) CB :: 40.84 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.368(D) 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 :: 118.1(D) Ave N Shift Values>> N :: 120.17(4.64) 1.S59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.39(D) CB :: 64.03 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.125 HA :: 4.525 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.5 Ave N Shift Values>> N :: 116.28(3.52) 1.Q60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 K 0.17 H 0.15 E 0.15 C 0.13 R 0.12 M 0.04 I 0.02 L 0.01 HN Overlap>> 1.F46 1.A52 1.E111 1.F46 1.A52 1.E111 C Shift Assignments>> C :: 176.2 CA :: 56.60(D) CB :: 29.22(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 :: 8.06(D) HA :: 4.718 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 :: 121.2(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate 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 HN Overlap>> 1.Y73 1.E9 1.Y73 1.E9 1.R10 1.R10 C Shift Assignments>> C :: 176.3 CA :: 56.74(D) CB :: 33.02(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 :: 8.157(D) HA :: 4.338 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 :: 120.5(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.45 D 0.19 C 0.09 Y 0.08 F 0.08 L 0.05 C Shift Assignments>> C :: 175.3 CA :: 53.61(D) CB :: 38.95(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 :: 8.243(D) HA :: 4.785 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.7(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.44 P 0.31 C 0.18 K 0.01 C Shift Assignments>> C :: 175.7 CA :: 62.68(D) CB :: 32.70(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 :: 7.938(D) HA :: 4.133 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 :: 119.2(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.1 C 0.02 C Shift Assignments>> C :: 177.6 CA :: 52.75(D) CB :: 19.33(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.138(D) HA :: 4.398 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.3(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.26 L 0.21 F 0.13 K 0.11 Y 0.1 N 0.06 C 0.06 R 0.01 C Shift Assignments>> C :: 175.1 CA :: 55.31(D) CB :: 41.01(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.140(D) HA :: 4.720 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) 1.K66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate 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 :: 176.3 CA :: 56.72(D) CB :: 33.12(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 :: 8.359(D) HA :: 4.375 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.8(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.46 D 0.13 C 0.12 Y 0.1 F 0.09 L 0.03 E 0.02 M 0.01 HN Overlap>> 1.H105 1.H105 C Shift Assignments>> C :: 175.8 CA :: 53.87(D) CB :: 38.35(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 :: 8.295(D) HA :: 4.669 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 :: 117.5(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.4 CA :: 45.69(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.345(D) HA2 :: 4.018 HA3 :: 4.018 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.4(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 H 0.16 K 0.15 E 0.14 R 0.13 C 0.13 M 0.05 I 0.01 L 0.01 HN Overlap>> 1.Y115 1.Y115 C Shift Assignments>> C :: 176.5 CA :: 56.16(D) CB :: 29.38(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 :: 8.069(D) HA :: 4.470 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.4(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.6 CA :: 62.74(D) CB :: 69.59(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.182(D) HA :: 4.328 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.3(D) Ave N Shift Values>> N :: 115.42(4.75) 1.N71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.52 C 0.13 D 0.09 Y 0.08 F 0.07 E 0.03 L 0.02 M 0.02 HN Overlap>> 1.C95 1.C95 C Shift Assignments>> C :: 175.0 CA :: 53.49(D) CB :: 37.99(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 :: 8.336(D) HA :: 4.758 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.5(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 F 0.18 L 0.18 Y 0.14 D 0.12 C 0.07 R 0.03 I 0.02 N 0.01 C Shift Assignments>> C :: 174.1 CA :: 56.98(D) CB :: 41.40(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.080(D) HA :: 4.613 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 :: 117.8(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Y73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.25 C 0.18 I 0.15 E 0.02 D 0.02 L 0.02 N 0.01 HN Overlap>> 1.E9 1.K61 1.R10 1.E9 1.K61 1.R10 C Shift Assignments>> C :: 175.7 CA :: 58.42(D) CB :: 38.65(D) 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 :: 8.112(D) HA :: 4.555 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.5(D) Ave N Shift Values>> N :: 120.52(4.2) 1.Q74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 Q 0.17 E 0.15 R 0.15 K 0.13 C 0.13 M 0.06 I 0.01 HN Overlap>> 1.Y25 1.M13 1.Y25 1.M13 C Shift Assignments>> C :: 175.7 CA :: 56.09(D) CB :: 29.71(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 :: 8.122(D) HA :: 4.370 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 :: 120.7(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.2 CA :: 58.51(D) CB :: 63.89(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.153(D) HA :: 4.49 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.3(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.26 C 0.18 I 0.15 D 0.02 L 0.02 E 0.02 N 0.01 HN Overlap>> 1.L35 1.L35 C Shift Assignments>> C :: 176.1 CA :: 58.45(D) CB :: 38.79(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.108(D) HA :: 4.638 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.9(D) Ave N Shift Values>> N :: 120.52(4.2) 1.S77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S15 1.S15 1.S80 1.S80 C Shift Assignments>> C :: 174.9 CA :: 58.70(D) CB :: 63.95(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.178(D) HA :: 4.542 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.8(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.T100 1.T100 C Shift Assignments>> C :: 174.9 CA :: 62.51(D) CB :: 69.51(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.073(D) HA :: 4.400 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.1(D) Ave N Shift Values>> N :: 115.42(4.75) 1.M79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.21 K 0.2 Q 0.18 C 0.17 R 0.08 H 0.07 E 0.03 V 0.01 HN Overlap>> 1.R33 1.A20 1.R33 1.A20 C Shift Assignments>> C :: 176.1 CA :: 56.25(D) CB :: 33.15(D) 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 :: 8.137(D) HA :: 4.473 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 :: 121.5(D) Ave N Shift Values>> N :: 120.09(3.57) 1.S80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S77 1.S77 C Shift Assignments>> C :: 174.8 CA :: 58.60(D) CB :: 63.87(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.135(D) HA :: 4.528 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.9(D) Ave N Shift Values>> N :: 116.28(3.52) 1.I81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 C 0.16 Y 0.15 F 0.13 HN Overlap>> 1.K37 1.K37 C Shift Assignments>> C :: 176.5 CA :: 62.07(D) CB :: 38.69(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 :: 8.032 HA :: 4.274 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.4 Ave N Shift Values>> N :: 121.46(4.28) 1.T82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.7 CA :: 62.54(D) CB :: 69.58(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.985(D) HA :: 4.367 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.4(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.16 C 0.1 Y 0.08 F 0.08 L 0.04 HN Overlap>> 1.E86 1.E86 C Shift Assignments>> C :: 175.4 CA :: 53.50(D) CB :: 38.68(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 :: 8.230(D) HA :: 4.802 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.3(D) Ave N Shift Values>> N :: 120.65(3.86) 1.C84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 N 0.19 F 0.14 L 0.13 Y 0.13 C 0.08 K 0.01 I 0.01 C Shift Assignments>> C :: 175.0 CA :: 54.85(D) CB :: 39.94(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.282(D) HA :: 4.597 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 :: 118.2(D) Ave N Shift Values>> N :: 120.17(4.64) 1.R85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 H 0.18 K 0.15 R 0.13 C 0.13 E 0.12 M 0.05 L 0.01 HN Overlap>> 1.E49 1.E49 1.H119 1.H119 C Shift Assignments>> C :: 176.2 CA :: 54.94(D) CB :: 29.34(D) 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 :: 8.233 HA :: 4.277 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.9 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.E86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 K 0.17 H 0.16 E 0.13 C 0.13 R 0.12 M 0.04 L 0.02 I 0.01 HN Overlap>> 1.D83 1.D83 C Shift Assignments>> C :: 176.2 CA :: 56.00(D) CB :: 29.00(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 :: 8.239 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 :: 120.2 Ave N Shift Values>> N :: 120.67(3.48) 1.T87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S21 1.S21 C Shift Assignments>> C :: 175.1 CA :: 62.04(D) CB :: 69.96(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.107(D) HA :: 4.431 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.7(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G88 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 :: 174.1 CA :: 45.57(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.325(D) HA2 :: 4.069 HA3 :: 4.069 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.3(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T17 1.T17 C Shift Assignments>> C :: 174.7 CA :: 58.33(D) CB :: 64.14(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.121(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.7(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S16 1.C110 1.S22 1.S16 1.C110 1.S22 C Shift Assignments>> C :: 174.3 CA :: 58.63(D) CB :: 63.77(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.208(D) HA :: 4.489 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 :: 117.2(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.2 C 0.17 Q 0.17 R 0.08 H 0.08 E 0.03 V 0.02 HN Overlap>> 1.R33 1.A20 1.A6 1.R33 1.A20 1.A6 C Shift Assignments>> C :: 175.5 CA :: 56.41(D) CB :: 33.10(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 :: 8.054(D) HA :: 4.300 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.6(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.22 Y 0.19 F 0.17 C 0.15 D 0.11 L 0.04 E 0.03 I 0.02 M 0.01 HN Overlap>> 1.V54 1.V47 1.V54 1.V47 C Shift Assignments>> CA :: 55.41(D) CB :: 38.49(D) 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 :: 7.887(D) HA :: 4.888 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 :: 119.8(D) Ave N Shift Values>> N :: 120.52(4.2) 1.P93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.43 V 0.38 C 0.14 I 0.01 C Shift Assignments>> C :: 176.3 CA :: 63.25(D) CB :: 31.99(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 :: 4.503 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.N94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.18 C 0.09 Y 0.07 F 0.07 L 0.05 C Shift Assignments>> C :: 175.4 CA :: 53.32(D) CB :: 38.85(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 :: 8.355(D) HA :: 4.816 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.3(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.2 F 0.15 Y 0.12 K 0.09 N 0.07 C 0.07 I 0.01 HN Overlap>> 1.N71 1.N71 C Shift Assignments>> C :: 174.2 CA :: 55.40(D) CB :: 40.81 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.349 HA :: 4.749 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 :: 118.6 Ave N Shift Values>> N :: 120.17(4.64) 1.A96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.85 M 0.11 C 0.01 C Shift Assignments>> C :: 177.0 CA :: 52.72(D) CB :: 19.17(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.263(D) HA :: 4.393 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.5(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.25 C 0.19 I 0.13 E 0.03 D 0.02 L 0.02 N 0.01 HN Overlap>> 1.F8 1.F8 C Shift Assignments>> C :: 175.7 CA :: 58.06(D) CB :: 38.58(D) 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 :: 7.940(D) HA :: 4.622 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 :: 118.9(D) Ave N Shift Values>> N :: 120.52(4.2) 1.K98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.22 M 0.21 K 0.19 C 0.19 R 0.06 H 0.05 E 0.02 V 0.02 HN Overlap>> 1.Q28 1.V43 1.Q11 1.Q28 1.V43 1.Q11 C Shift Assignments>> C :: 176.5 CA :: 56.47(D) CB :: 33.63 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 :: 8.184(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 :: 119.1(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S123 1.S123 C Shift Assignments>> C :: 174.8 CA :: 62.03(D) CB :: 69.85 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.103(D) HA :: 4.436 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.5(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.T78 1.T78 C Shift Assignments>> C :: 174.8 CA :: 62.26(D) CB :: 69.72(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.120(D) HA :: 4.537 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.1(D) Ave N Shift Values>> N :: 115.42(4.75) 1.Q101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 K 0.16 H 0.16 E 0.15 R 0.13 C 0.13 M 0.04 I 0.01 L 0.01 C Shift Assignments>> C :: 176.0 CA :: 56.43(D) CB :: 29.33(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 :: 8.269(D) HA :: 4.347 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 :: 121.1(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.81 M 0.15 C 0.02 C Shift Assignments>> C :: 177.5 CA :: 53.16(D) CB :: 19.02(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.168(D) HA :: 4.305 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.6(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.16 C 0.1 Y 0.08 F 0.08 L 0.04 M 0.01 C Shift Assignments>> C :: 175.4 CA :: 53.52(D) CB :: 38.67(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 :: 8.170(D) HA :: 4.683 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.6(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 M 0.19 C 0.18 Q 0.14 R 0.1 H 0.08 E 0.04 V 0.02 HN Overlap>> 1.R39 1.R39 C Shift Assignments>> C :: 176.3 CA :: 56.84(D) CB :: 32.87(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 :: 8.076(D) HA :: 4.285 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 :: 120.2(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 K 0.17 H 0.16 C 0.13 E 0.12 R 0.11 M 0.04 L 0.03 I 0.01 HN Overlap>> 1.N67 1.N67 C Shift Assignments>> C :: 174.2 CA :: 55.62(D) CB :: 28.93(D) 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 :: 8.334(D) HA :: 4.757 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 :: 117.6(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.46 C 0.18 Y 0.17 F 0.14 E 0.01 C Shift Assignments>> C :: 175.5 CA :: 61.44(D) CB :: 38.38(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 :: 8.009(D) HA :: 4.207 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.8(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.45 Y 0.18 C 0.18 F 0.15 C Shift Assignments>> C :: 176.0 CA :: 61.37(D) CB :: 38.55(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 :: 8.095(D) HA :: 4.220 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 :: 124.0(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.44 P 0.25 C 0.21 K 0.02 R 0.01 C Shift Assignments>> C :: 175.5 CA :: 62.30(D) CB :: 32.81(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 :: 8.119(D) HA :: 4.454 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 :: 123.0(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A109 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 :: 177.5 CA :: 52.44(D) CB :: 19.46(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.183(D) HA :: 4.498 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.1(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.44 D 0.16 C 0.11 Y 0.1 F 0.09 L 0.04 E 0.01 M 0.01 HN Overlap>> 1.S16 1.S16 1.S22 1.S90 1.S22 1.S90 C Shift Assignments>> C :: 174.7 CA :: 53.92(D) CB :: 38.63(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.291(D) HA :: 4.745 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 :: 117.2(D) Ave N Shift Values>> N :: 120.17(4.64) 1.E111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 K 0.17 H 0.16 E 0.13 C 0.13 R 0.12 M 0.04 L 0.01 I 0.01 HN Overlap>> 1.F46 1.A52 1.F46 1.A52 1.Q60 1.Q60 C Shift Assignments>> C :: 176.0 CA :: 55.95(D) CB :: 29.14(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 :: 8.057 HA :: 4.462 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 :: 121.2 Ave N Shift Values>> N :: 120.67(3.48) 1.G112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.77 L 0.13 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.0 CA :: 45.08(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.213(D) HA2 :: 3.982 HA3 :: 3.982 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.7(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.62 D 0.19 C 0.07 L 0.04 F 0.03 Y 0.02 C Shift Assignments>> CA :: 51.03(D) CB :: 39.26(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 :: 8.145(D) HA :: 5.031 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.8(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.44 V 0.38 C 0.13 I 0.01 C Shift Assignments>> C :: 176.1 CA :: 63.40(D) CB :: 31.97(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 :: 4.468 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.Y115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.25 C 0.19 I 0.12 E 0.03 D 0.03 L 0.02 N 0.02 M 0.01 HN Overlap>> 1.Q69 1.Q69 C Shift Assignments>> C :: 175.1 CA :: 57.94(D) CB :: 38.52(D) 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 :: 8.067(D) HA :: 4.583 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 :: 119.3(D) Ave N Shift Values>> N :: 120.52(4.2) 1.V116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 K 0.16 V 0.16 Q 0.11 M 0.1 R 0.06 H 0.05 E 0.03 C Shift Assignments>> CA :: 59.36(D) CB :: 33.15(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 :: 7.646(D) HA :: 4.407 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 :: 122.7(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.41 V 0.37 C 0.15 I 0.01 C Shift Assignments>> C :: 176.3 CA :: 63.03(D) CB :: 31.91(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 :: 4.445 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.V118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.45 C 0.24 P 0.19 K 0.03 R 0.01 Q 0.01 M 0.01 H 0.01 C Shift Assignments>> C :: 175.6 CA :: 62.05(D) CB :: 33.02(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 :: 7.853(D) HA :: 4.103 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 :: 119.0(D) Ave N Shift Values>> N :: 121.14(4.54) 1.H119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.18 H 0.18 K 0.15 R 0.13 C 0.13 E 0.11 M 0.05 L 0.01 HN Overlap>> 1.D121 1.E49 1.R85 1.M13 1.D121 1.E49 1.R85 1.M13 C Shift Assignments>> C :: 173.6(D) CA :: 54.80(D) CB :: 29.33(D) 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 :: 8.264(D) HA :: 4.793 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.8(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.29 Y 0.28 C 0.13 I 0.08 D 0.07 L 0.07 N 0.01 K 0.01 C Shift Assignments>> C :: 175.1(D) CA :: 57.75(D) CB :: 39.89(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 :: 8.227(D) HA :: 4.648 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 :: 121.8(D) Ave N Shift Values>> N :: 120.45(4.18) 1.D121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.6 D 0.12 C 0.1 Y 0.06 F 0.05 L 0.02 M 0.01 E 0.01 HN Overlap>> 1.H48 1.H119 1.H48 1.H119 C Shift Assignments>> C :: 174.2 CA :: 52.74(D) CB :: 38.31(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 :: 8.332(D) HA :: 4.725 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.8(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A122 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>> CA :: 52.51(D) CB :: 19.44(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.078(D) HA :: 4.391 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.2(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T99 1.T99 C Shift Assignments>> C :: 174.0 CA :: 58.29(D) CB :: 63.96(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.102(D) HA :: 4.569 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.4(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.37 C 0.29 P 0.09 K 0.07 R 0.03 M 0.03 Q 0.03 H 0.02 E 0.02 HN Overlap>> 1.K31 1.K31 C Shift Assignments>> CA :: 61.07(D) CB :: 32.91(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 :: 7.847(D) HA :: 4.351 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 :: 119.4(D) Ave N Shift Values>> N :: 121.14(4.54) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 124 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 124 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 124 #Suspicious: 0 C Shift Results: #Consistent: 122 #Duplicate: 240 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 127 #Duplicate: 112 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 7 #Duplicate: 111 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K1 CA = 55.78(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.9485e-01 1.K1 CB = 33.22(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.0911e-01 1.E2 CA = 55.81(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.6999e-01 1.E2 CB = 29.31(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.8402e-01 1.E2 H = 8.715(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.1405e-01 1.E2 N = 122.9(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.2165e-01 1.T3 CA = 61.41(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.5448e-01 1.T3 CB = 70.40(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.8104e-01 1.T3 H = 8.198(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.4599e-01 1.T3 N = 115.4(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.9664e-01 1.A4 CA = 53.50(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5573e-01 1.A4 CB = 18.81(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1297e-01 1.A4 H = 8.417(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1760e-01 1.A4 N = 125.2(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.7787e-01 1.A5 CA = 53.5(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5573e-01 1.A5 CB = 18.85(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3033e-01 1.A5 H = 8.148(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3094e-01 1.A5 N = 121.3(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.8562e-01 1.A6 CA = 53.62(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.0845e-01 1.A6 CB = 18.86(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3467e-01 1.A6 H = 7.96(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.8916e-01 1.A6 N = 121.6(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.4519e-01 1.K7 CA = 57.80(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.9923e-01 1.K7 CB = 32.77(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.9104e-01 1.K7 H = 7.979(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.2509e-01 1.K7 N = 118.6(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.1578e-01 1.F8 CA = 58.79(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.8234e-01 1.F8 CB = 39.31(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.4491e-01 1.F8 H = 8.017(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.3380e-01 1.F8 N = 118.9(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.1078e-01 1.E9 CA = 56.87(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.2952e-01 1.E9 CB = 28.68(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.3937e-01 1.E9 H = 8.137(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.4358e-01 1.E9 N = 120.4(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3816e-01 1.R10 CA = 57.17(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.6253e-01 1.R10 CB = 30.47(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9998e-01 1.R10 H = 8.181(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.2295e-01 1.R10 N = 120.5(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.3503e-01 1.Q11 CA = 56.66(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.6645e-01 1.Q11 CB = 29.30(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.5181e-01 1.Q11 H = 8.172(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.3516e-01 1.Q11 N = 119.0(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.0474e-01 1.H12 CA = 55.84(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.6847e-01 1.H12 CB = 28.74(D), Expected = 30.24, Std = 2.0700, ChiSquare = 4.6867e-01 1.H12 H = 8.276(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.5778e-01 1.H12 N = 117.8(D), Expected = 119.69, Std = 4.0000, ChiSquare = 6.3657e-01 1.M13 CA = 56.12(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.9642e-01 1.M13 CB = 33.01(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.9288e-01 1.M13 H = 8.233(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.6411e-01 1.M13 N = 120.7(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.6433e-01 1.D14 CA = 53.35(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.0919e-01 1.D14 CB = 38.39(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.2428e-01 1.D14 H = 8.416(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.5499e-01 1.D14 N = 119.8(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.2571e-01 1.S15 CA = 58.73(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.9615e-01 1.S15 CB = 63.86(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.6766e-01 1.S15 H = 8.216(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.1362e-01 1.S15 N = 115.8(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.9153e-01 1.S16 CA = 58.99(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.9622e-01 1.S16 CB = 63.75(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.7305e-01 1.S16 H = 8.284(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.9459e-01 1.S16 N = 117.2(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.9381e-01 1.T17 CA = 62.38(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.5074e-01 1.T17 CB = 69.61(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.4131e-01 1.T17 H = 8.098(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.1884e-01 1.T17 N = 114.7(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.7952e-01 1.S18 CA = 58.92(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.2303e-01 1.S18 CB = 63.85(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.7305e-01 1.S18 H = 8.187(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.7475e-01 1.S18 N = 117.4(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.5035e-01 1.A19 CA = 53.44(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.7957e-01 1.A19 CB = 18.85(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3033e-01 1.A19 H = 8.252(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3094e-01 1.A19 N = 125.5(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.2136e-01 1.A20 CA = 53.28(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.4363e-01 1.A20 CB = 18.86(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3467e-01 1.A20 H = 8.099(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.6632e-01 1.A20 N = 121.5(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2505e-01 1.S21 CA = 59.18(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.2414e-01 1.S21 CB = 63.82(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.8922e-01 1.S21 H = 8.085(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.4102e-01 1.S21 N = 113.7(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.6359e-01 1.S22 CA = 59.43(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.3160e-01 1.S22 H = 8.218(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.1631e-01 1.S22 N = 117.2(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.9381e-01 1.S23 CA = 59.53(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.9557e-01 1.S23 CB = 63.58(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.8183e-01 1.N24 CA = 54.60(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.7287e-01 1.N24 CB = 38.73(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.8112e-01 1.N24 H = 8.272(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.1405e-01 1.N24 N = 120.5(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.9685e-01 1.Y25 CA = 60.57(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.3100e-01 1.Y25 CB = 38.51(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.0766e-01 1.Y25 H = 8.192(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.6081e-01 1.Y25 N = 120.7(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.6582e-01 1.C26 CA = 57.20(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.4115e-01 1.C26 H = 8.396(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.9285e-01 1.C26 N = 117.4(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.5052e-01 1.N27 CA = 55.48(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.0211e-01 1.N27 CB = 38.43(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.7773e-01 1.N27 H = 8.314(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.6708e-01 1.N27 N = 119.2(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.4658e-01 1.Q28 CA = 57.43(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.8778e-01 1.Q28 CB = 28.32(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.3263e-01 1.Q28 H = 8.188(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.5675e-01 1.Q28 N = 119.0(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.0474e-01 1.M29 CA = 57.34(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.8124e-01 1.M29 CB = 32.03(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.6823e-01 1.M29 H = 8.098(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.8716e-01 1.M29 N = 118.5(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.5605e-01 1.M30 CA = 57.06(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.7010e-01 1.M30 CB = 32.42(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.9914e-01 1.M30 H = 8.074(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.5656e-01 1.M30 N = 118.5(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.5605e-01 1.K31 CA = 57.86(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.7914e-01 1.K31 CB = 32.66(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4178e-01 1.K31 H = 7.920(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.5271e-01 1.K31 N = 119.4(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.6163e-01 1.S32 CA = 59.47(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.1711e-01 1.S32 CB = 63.77(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.8383e-01 1.S32 H = 7.953(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7942e-01 1.S32 N = 114.1(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.3571e-01 1.R33 CA = 57.09(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8982e-01 1.R33 CB = 30.39(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.6548e-01 1.R33 H = 8.111(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.3252e-01 1.R33 N = 121.6(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.2790e-01 1.N34 CA = 53.93(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.3566e-01 1.N34 CB = 38.59(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.5282e-01 1.N34 H = 8.238(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.7138e-01 1.N34 N = 117.9(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.9827e-01 1.L35 CA = 55.88(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0285e-01 1.L35 CB = 42.20(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5334e-01 1.L35 H = 8.056(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8894e-01 1.L35 N = 121.0(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.2547e-01 1.T36 CA = 62.65(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.6814e-01 1.T36 CB = 69.74(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.9511e-01 1.T36 H = 7.923(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.0915e-01 1.T36 N = 112.3(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.1128e-01 1.K37 CA = 56.93(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.9275e-01 1.K37 CB = 32.69(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.5520e-01 1.K37 H = 8.063(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.3237e-01 1.K37 N = 121.4(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.2603e-01 1.D38 CA = 53.40(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.2512e-01 1.D38 CB = 38.51(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.4348e-01 1.D38 H = 8.245(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.1077e-01 1.D38 N = 118.4(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.5996e-01 1.R39 CA = 56.22(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.1181e-01 1.R39 CB = 30.78(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.6513e-01 1.R39 H = 8.077(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.8930e-01 1.R39 N = 120.1(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.4914e-01 1.C40 CA = 54.91(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.0867e-01 1.C40 CB = 40.60(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.7720e-01 1.C40 H = 8.206(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.8360e-01 1.C40 N = 117.8(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.0951e-01 1.K41 CA = 54.32(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.3191e-01 1.K41 CB = 32.91(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4625e-01 1.K41 H = 8.326(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.2068e-01 1.K41 N = 123.4(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.3306e-01 1.P42 CA = 63.3(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.8425e-01 1.P42 CB = 31.96(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.2573e-01 1.V43 CA = 62.2(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.1923e-01 1.V43 CB = 33.15(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.1449e-01 1.V43 H = 8.079(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.5282e-01 1.V43 N = 119.1(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.5319e-01 1.N44 CA = 53.34(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.1528e-01 1.N44 CB = 38.83(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.3398e-01 1.N44 H = 8.339(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.9873e-01 1.N44 N = 121.2(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.7325e-01 1.T45 CA = 62.26(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8768e-01 1.T45 CB = 69.59(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.3155e-01 1.T45 H = 7.964(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.5620e-01 1.T45 N = 113.8(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.3306e-01 1.F46 CA = 58.18(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.6896e-01 1.F46 CB = 39.20(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.0544e-01 1.F46 H = 8.097(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.1490e-01 1.F46 N = 121.3(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.3886e-01 1.V47 CA = 62.74(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.3034e-01 1.V47 CB = 32.72(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.9554e-01 1.V47 H = 7.879(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.3959e-01 1.V47 N = 119.9(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.8475e-01 1.H48 CA = 55.66(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.0967e-01 1.H48 CB = 28.72(D), Expected = 30.24, Std = 2.0700, ChiSquare = 4.6277e-01 1.H48 H = 8.373(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.4493e-01 1.H48 N = 120.7(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.0065e-01 1.E49 CA = 56.03(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.3709e-01 1.E49 CB = 29.32(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.8830e-01 1.E49 H = 8.273(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.2304e-01 1.E49 N = 120.9(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.4730e-01 1.S50 CA = 58.17(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.9047e-01 1.S50 CB = 64.35(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.1017e-01 1.S50 H = 8.305(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6620e-01 1.S50 N = 117.0(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.3793e-01 1.L51 CA = 56.70(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.1213e-01 1.L51 CB = 41.85(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.0670e-01 1.L51 H = 8.350(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.5353e-01 1.L51 N = 123.2(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.3115e-01 1.A52 CA = 53.86(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.1613e-01 1.A52 CB = 18.57(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.0999e-01 1.A52 H = 8.100(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.6763e-01 1.A52 N = 121.3(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.8562e-01 1.D53 CA = 54.46(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.0979e-01 1.D53 CB = 38.15(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.1953e-02 1.D53 H = 8.003(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.9659e-01 1.D53 N = 117.0(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.4435e-01 1.V54 CA = 64.88(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.0334e-01 1.V54 CB = 32.14(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.4170e-01 1.V54 H = 7.868(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.2879e-01 1.V54 N = 119.7(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.5111e-01 1.Q55 CA = 57.79(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.6861e-01 1.Q55 CB = 28.72(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.9622e-01 1.Q55 H = 8.287(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.0959e-01 1.Q55 N = 119.7(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.5791e-01 1.A56 CA = 54.05(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.4581e-01 1.A56 CB = 18.85(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3033e-01 1.A56 H = 7.965(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.9530e-01 1.A56 N = 122.6(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.5875e-01 1.V57 CA = 64.34(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.1773e-01 1.V57 CB = 32.06(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.0818e-01 1.V57 H = 7.999(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.6405e-01 1.V57 N = 117.4(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.1006e-01 1.C58 CA = 56.08(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.0499e-01 1.C58 H = 8.368(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.7381e-01 1.C58 N = 118.1(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.5551e-01 1.S59 CA = 59.39(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.4619e-01 1.Q60 CA = 56.60(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.8882e-01 1.Q60 CB = 29.22(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.8685e-01 1.Q60 H = 8.06(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.8625e-01 1.Q60 N = 121.2(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.1594e-01 1.K61 CA = 56.74(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.2395e-01 1.K61 CB = 33.02(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9719e-01 1.K61 H = 8.157(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.5614e-01 1.K61 N = 120.5(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.8401e-01 1.N62 CA = 53.61(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.7030e-01 1.N62 CB = 38.95(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.7773e-01 1.N62 H = 8.243(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.7763e-01 1.N62 N = 118.7(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.5449e-01 1.V63 CA = 62.68(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.4703e-01 1.V63 CB = 32.70(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.8663e-01 1.V63 H = 7.938(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.9932e-01 1.V63 N = 119.2(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.6915e-01 1.A64 CA = 52.75(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.4385e-01 1.A64 CB = 19.33(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.6119e-01 1.A64 H = 8.138(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.1770e-01 1.A64 N = 125.3(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.5872e-01 1.C65 CA = 55.31(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.6924e-01 1.C65 CB = 41.01(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.5630e-01 1.C65 H = 8.140(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.0905e-01 1.K66 CA = 56.72(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.1674e-01 1.K66 CB = 33.12(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.5292e-01 1.K66 H = 8.359(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.7820e-01 1.K66 N = 122.8(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4251e-01 1.N67 CA = 53.87(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.6066e-01 1.N67 CB = 38.35(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.4056e-01 1.N67 H = 8.295(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.4306e-01 1.N67 N = 117.5(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.2271e-01 1.G68 CA = 45.69(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.9970e-01 1.G68 H = 8.345(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.8159e-01 1.G68 N = 109.4(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.4438e-01 1.Q69 CA = 56.16(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.4806e-01 1.Q69 CB = 29.38(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.1686e-01 1.Q69 H = 8.069(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.9800e-01 1.Q69 N = 119.4(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.9173e-01 1.T70 CA = 62.74(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.4088e-01 1.T70 CB = 69.59(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.3155e-01 1.T70 H = 8.182(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.2547e-01 1.T70 N = 113.3(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.5537e-01 1.N71 CA = 53.49(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.7878e-01 1.N71 CB = 37.99(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.7873e-01 1.N71 H = 8.336(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.9493e-01 1.N71 N = 118.5(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.1503e-01 1.C72 CA = 56.98(D), Expected = 58.30, Std = 3.3300, ChiSquare = 6.9181e-01 1.C72 CB = 41.40(D), Expected = 32.49, Std = 6.0100, ChiSquare = 1.3820e-01 1.C72 H = 8.080(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.4359e-01 1.C72 N = 117.8(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.0951e-01 1.Y73 CA = 58.42(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.0802e-01 1.Y73 CB = 38.65(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.5642e-01 1.Y73 H = 8.112(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.7570e-01 1.Y73 N = 120.5(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.9620e-01 1.Q74 CA = 56.09(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.2252e-01 1.Q74 CB = 29.71(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.7510e-01 1.Q74 H = 8.122(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.6808e-01 1.Q74 N = 120.7(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.2198e-01 1.S75 CA = 58.51(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.1919e-01 1.S75 CB = 63.89(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.5151e-01 1.S75 H = 8.153(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.2957e-01 1.S75 N = 116.3(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.9547e-01 1.Y76 CA = 58.45(D), Expected = 58.13, Std = 2.5100, ChiSquare = 8.9855e-01 1.Y76 CB = 38.79(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.0617e-01 1.Y76 H = 8.108(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.7150e-01 1.Y76 N = 120.9(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.2791e-01 1.S77 CA = 58.70(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.9229e-01 1.S77 CB = 63.95(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.1927e-01 1.S77 H = 8.178(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.6274e-01 1.S77 N = 115.8(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.9153e-01 1.T78 CA = 62.51(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.1085e-01 1.T78 CB = 69.51(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.9264e-01 1.T78 H = 8.073(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.8766e-01 1.T78 N = 115.1(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.4629e-01 1.M79 CA = 56.25(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.4994e-01 1.M79 CB = 33.15(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.4306e-01 1.M79 H = 8.137(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.3757e-01 1.M79 N = 121.5(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.9287e-01 1.S80 CA = 58.60(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.5377e-01 1.S80 CB = 63.87(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.6228e-01 1.S80 H = 8.135(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.0587e-01 1.S80 N = 115.9(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.1403e-01 1.I81 CA = 62.07(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.6372e-01 1.I81 CB = 38.69(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.7630e-01 1.T82 CA = 62.54(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.0167e-01 1.T82 CB = 69.58(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.2668e-01 1.T82 H = 7.985(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.8086e-01 1.T82 N = 115.4(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.9664e-01 1.D83 CA = 53.50(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.5774e-01 1.D83 CB = 38.68(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.7446e-01 1.D83 H = 8.230(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.9030e-01 1.D83 N = 120.3(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.2775e-01 1.C84 CA = 54.85(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.0019e-01 1.C84 CB = 39.94(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.1512e-01 1.C84 H = 8.282(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.7194e-01 1.C84 N = 118.2(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.7115e-01 1.R85 CA = 54.94(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.2824e-01 1.R85 CB = 29.34(D), Expected = 30.70, Std = 1.8300, ChiSquare = 4.5738e-01 1.E86 CA = 56.00(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.2766e-01 1.E86 CB = 29.00(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.5706e-01 1.T87 CA = 62.04(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.4459e-01 1.T87 CB = 69.96(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.8779e-01 1.T87 H = 8.107(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.3014e-01 1.T87 N = 113.7(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.1727e-01 1.G88 CA = 45.57(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.6959e-01 1.G88 H = 8.325(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.9386e-01 1.G88 N = 110.3(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.7068e-01 1.S89 CA = 58.33(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.5056e-01 1.S89 CB = 64.14(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.1830e-01 1.S89 H = 8.121(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.8755e-01 1.S89 N = 114.7(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.5353e-01 1.S90 CA = 58.63(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6532e-01 1.S90 CB = 63.77(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.8383e-01 1.S90 H = 8.208(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.0287e-01 1.S90 N = 117.2(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.9381e-01 1.K91 CA = 56.41(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.0610e-01 1.K91 CB = 33.10(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.6174e-01 1.K91 H = 8.054(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.2068e-01 1.K91 N = 121.6(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.8401e-01 1.Y92 CA = 55.41(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.7851e-01 1.Y92 CB = 38.49(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.0079e-01 1.Y92 H = 7.887(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.5308e-01 1.Y92 N = 119.8(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.6389e-01 1.P93 CA = 63.25(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.5803e-01 1.P93 CB = 31.99(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.0556e-01 1.N94 CA = 53.32(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.0684e-01 1.N94 CB = 38.85(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.2457e-01 1.N94 H = 8.355(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.8100e-01 1.N94 N = 118.3(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.7578e-01 1.C95 CA = 55.40(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.8382e-01 1.A96 CA = 52.72(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.3201e-01 1.A96 CB = 19.17(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3033e-01 1.A96 H = 8.263(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.1638e-01 1.A96 N = 124.5(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.1978e-01 1.Y97 CA = 58.06(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.7775e-01 1.Y97 CB = 38.58(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.3190e-01 1.Y97 H = 7.940(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.0268e-01 1.Y97 N = 118.9(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.9971e-01 1.K98 CA = 56.47(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.2729e-01 1.K98 H = 8.184(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.9202e-01 1.K98 N = 119.1(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.0499e-01 1.T99 CA = 62.03(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.4152e-01 1.T99 H = 8.103(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.2512e-01 1.T99 N = 114.5(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.4642e-01 1.T100 CA = 62.26(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.8768e-01 1.T100 CB = 69.72(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.9511e-01 1.T100 H = 8.120(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.4653e-01 1.T100 N = 115.1(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.4629e-01 1.Q101 CA = 56.43(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.4784e-01 1.Q101 CB = 29.33(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.3868e-01 1.Q101 H = 8.269(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.3381e-01 1.Q101 N = 121.1(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.3679e-01 1.A102 CA = 53.16(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.9194e-01 1.A102 CB = 19.02(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.9564e-01 1.A102 H = 8.168(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.5747e-01 1.A102 N = 123.6(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.1676e-01 1.N103 CA = 53.52(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.9151e-01 1.N103 CB = 38.67(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.9056e-01 1.N103 H = 8.170(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.8728e-01 1.N103 N = 116.6(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.6315e-01 1.K104 CA = 56.84(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.6012e-01 1.K104 CB = 32.87(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.6415e-01 1.K104 H = 8.076(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.4931e-01 1.K104 N = 120.2(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.2162e-01 1.H105 CA = 55.62(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.9682e-01 1.H105 CB = 28.93(D), Expected = 30.24, Std = 2.0700, ChiSquare = 5.2683e-01 1.H105 H = 8.334(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.9005e-01 1.H105 N = 117.6(D), Expected = 119.69, Std = 4.0000, ChiSquare = 6.0132e-01 1.I106 CA = 61.44(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.4942e-01 1.I106 CB = 38.38(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.0150e-01 1.I106 H = 8.009(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.9024e-01 1.I106 N = 120.8(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.7745e-01 1.I107 CA = 61.37(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.2864e-01 1.I107 CB = 38.55(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.6841e-01 1.I107 H = 8.095(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.8558e-01 1.I107 N = 124.0(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.5287e-01 1.V108 CA = 62.30(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.4703e-01 1.V108 CB = 32.81(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.6435e-01 1.V108 H = 8.119(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.9855e-01 1.V108 N = 123.0(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.8203e-01 1.A109 CA = 52.44(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.2369e-01 1.A109 CB = 19.46(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.0576e-01 1.A109 H = 8.183(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.7740e-01 1.A109 N = 126.1(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.1752e-01 1.C110 CA = 53.92(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.8840e-01 1.C110 CB = 38.63(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.0696e-01 1.C110 H = 8.291(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.8253e-01 1.C110 N = 117.2(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.2212e-01 1.E111 CA = 55.95(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.1214e-01 1.E111 CB = 29.14(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.1299e-01 1.G112 CA = 45.08(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.4031e-01 1.G112 H = 8.213(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.5715e-01 1.G112 N = 108.7(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.0209e-01 1.N113 CA = 51.03(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.8184e-01 1.N113 CB = 39.26(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.3591e-01 1.N113 H = 8.145(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.5692e-01 1.N113 N = 118.8(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.7427e-01 1.P114 CA = 63.40(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.6327e-01 1.P114 CB = 31.97(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.1900e-01 1.Y115 CA = 57.94(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.3966e-01 1.Y115 CB = 38.52(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.1111e-01 1.Y115 H = 8.067(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.2891e-01 1.Y115 N = 119.3(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.7145e-01 1.V116 CA = 59.36(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.7378e-01 1.V116 CB = 33.15(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.1449e-01 1.V116 H = 7.646(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.3645e-01 1.V116 N = 122.7(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.3114e-01 1.P117 CA = 63.03(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.4354e-01 1.P117 CB = 31.91(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.5945e-01 1.V118 CA = 62.05(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.7773e-01 1.V118 CB = 33.02(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.7130e-01 1.V118 H = 7.853(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.1425e-01 1.V118 N = 119.0(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.3738e-01 1.H119 C = 173.6(D), Expected = 175.25, Std = 1.9700, ChiSquare = 4.0228e-01 1.H119 CA = 54.80(D), Expected = 56.52, Std = 2.3100, ChiSquare = 4.5652e-01 1.H119 CB = 29.33(D), Expected = 30.24, Std = 2.0700, ChiSquare = 6.6022e-01 1.H119 H = 8.264(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.7185e-01 1.H119 N = 120.8(D), Expected = 119.69, Std = 4.0000, ChiSquare = 7.8140e-01 1.F120 C = 175.1(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.7225e-01 1.F120 CA = 57.75(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.9783e-01 1.F120 CB = 39.89(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.6184e-01 1.F120 H = 8.227(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.5345e-01 1.F120 N = 121.8(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.4672e-01 1.D121 CA = 52.74(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.3676e-01 1.D121 CB = 38.31(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.1264e-01 1.D121 H = 8.332(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.6974e-01 1.D121 N = 120.8(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6900e-01 1.A122 CA = 52.51(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.5035e-01 1.A122 CB = 19.44(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.1423e-01 1.A122 H = 8.078(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.3887e-01 1.A122 N = 124.2(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.8408e-01 1.S123 CA = 58.29(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.3544e-01 1.S123 CB = 63.96(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.1391e-01 1.S123 H = 8.102(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.6288e-01 1.S123 N = 114.4(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.9328e-01 1.V124 CA = 61.07(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.1954e-01 1.V124 CB = 32.91(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.1990e-01 1.V124 H = 7.847(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.0849e-01 1.V124 N = 119.4(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.0153e-01