============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 8 0.900 2.866 22.989 27.157 -99.200 -91.000 PHE 9 1.000 -2.986 16.720 28.313 -99.200 -91.000 PHE 27 1.000 7.457 2.375 -9.101 -99.200 -91.000 PHE 37 1.000 4.020 -15.143 -3.492 -99.200 -91.000 PHE 44 1.000 5.175 0.556 -0.119 -99.200 -91.000 HIS 58 0.900 8.933 15.378 7.015 -99.200 -91.000 HIS 62 0.900 0.046 0.697 11.917 -99.200 -91.000 PHE 74 1.000 10.960 -3.987 8.729 -99.200 -91.000 TYR 83 0.840 10.090 9.227 0.210 -99.200 -91.000 TYR 87 0.840 4.209 -5.370 3.410 -99.200 -91.000 PHE 90 1.000 2.367 -10.696 11.460 -99.200 -91.000 HIS 95 0.900 -2.152 -8.561 4.902 -99.200 -91.000 TYR 101 0.840 5.439 13.824 1.295 -99.200 -91.000 PHE 111 1.000 -1.840 2.373 -2.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dibA12 GLY 1 HA2 -0.00 -0.07 0.20 -0.51 4.01 3.63 2dibA12 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 2dibA12 SER 2 H -0.01 0.22 0.05 -0.55 8.46 8.18 2dibA12 SER 2 HA -0.01 0.01 0.53 -0.75 4.49 4.26 2dibA12 SER 2 HB2 -0.02 -0.13 0.01 -0.04 3.95 3.77 2dibA12 SER 2 HB3 -0.01 0.21 -0.08 -0.04 3.93 4.00 2dibA12 SER 3 H -0.02 0.13 0.12 -0.55 8.46 8.14 2dibA12 SER 3 HA -0.02 0.11 0.43 -0.75 4.49 4.26 2dibA12 SER 3 HB2 -0.03 -0.15 0.14 -0.04 3.95 3.87 2dibA12 SER 3 HB3 -0.02 0.06 -0.01 -0.04 3.93 3.92 2dibA12 GLY 4 H -0.03 -0.05 0.02 -0.55 8.43 7.82 2dibA12 GLY 4 HA2 -0.02 0.03 0.26 -0.51 4.01 3.78 2dibA12 GLY 4 HA3 -0.01 0.26 0.86 -0.51 4.01 4.61 2dibA12 SER 5 H -0.03 -0.01 0.18 -0.55 8.46 8.04 2dibA12 SER 5 HA 0.01 0.31 0.89 -0.75 4.49 4.95 2dibA12 SER 5 HB2 0.06 0.02 0.08 -0.04 3.95 4.06 2dibA12 SER 5 HB3 -0.01 0.05 -0.10 -0.04 3.93 3.83 2dibA12 SER 6 H 0.06 0.19 0.04 -0.55 8.46 8.21 2dibA12 SER 6 HA -0.07 0.16 0.53 -0.75 4.49 4.35 2dibA12 SER 6 HB2 0.08 -0.02 0.11 -0.04 3.95 4.07 2dibA12 SER 6 HB3 -0.13 0.06 0.19 -0.04 3.93 4.01 2dibA12 GLY 7 H -0.12 0.29 -0.81 -0.55 8.43 7.25 2dibA12 GLY 7 HA2 -0.21 -0.01 0.31 -0.51 4.01 3.59 2dibA12 GLY 7 HA3 -0.18 0.07 0.35 -0.51 4.01 3.74 2dibA12 HIS 8 H -0.19 0.04 -0.01 -0.55 8.41 7.71 2dibA12 HIS 8 HA -0.06 0.26 0.88 -0.75 4.63 4.96 2dibA12 HIS 8 HB2 -0.08 -0.10 -0.09 -0.04 3.26 2.95 2dibA12 HIS 8 HB3 -0.04 0.02 -0.04 -0.04 3.20 3.11 2dibA12 HIS 8 HD2 0.02 -0.00 0.05 -0.04 6.97 6.98 2dibA12 HIS 8 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 2dibA12 PHE 9 H 0.22 0.22 0.12 -0.55 8.34 8.35 2dibA12 PHE 9 HA 0.04 0.21 0.87 -0.75 4.62 4.99 2dibA12 PHE 9 HB2 0.04 -0.03 0.00 -0.04 3.15 3.12 2dibA12 PHE 9 HB3 0.02 0.06 -0.08 -0.04 3.06 3.02 2dibA12 PHE 9 HD2 0.02 0.01 -0.07 -0.04 7.28 7.19 2dibA12 PHE 9 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.28 2dibA12 PHE 9 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 2dibA12 PRO 10 HA 0.06 0.04 0.44 -0.51 4.44 4.47 2dibA12 PRO 10 HB2 0.05 -0.02 0.02 -0.04 2.28 2.29 2dibA12 PRO 10 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 2dibA12 PRO 10 HG2 0.11 0.02 0.16 -0.04 2.03 2.28 2dibA12 PRO 10 HG3 0.07 0.07 0.09 -0.04 2.03 2.22 2dibA12 PRO 10 HD2 0.31 0.11 0.22 -0.04 3.68 4.29 2dibA12 PRO 10 HD3 0.07 0.15 0.13 -0.04 3.65 3.96 2dibA12 ALA 11 H 0.04 0.19 0.17 -0.55 8.40 8.27 2dibA12 ALA 11 HA 0.04 0.13 0.68 -0.75 4.34 4.44 2dibA12 ALA 11 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 2dibA12 ARG 12 H 0.02 0.32 0.08 -0.55 8.46 8.33 2dibA12 ARG 12 HA 0.01 0.05 0.23 -0.75 4.34 3.88 2dibA12 ARG 12 HB2 0.01 0.03 -0.24 -0.04 1.90 1.65 2dibA12 ARG 12 HB3 0.01 0.01 0.18 -0.04 1.80 1.95 2dibA12 ARG 12 HG2 0.01 -0.01 0.06 -0.04 1.67 1.68 2dibA12 ARG 12 HG3 0.00 -0.00 -0.01 -0.04 1.67 1.62 2dibA12 ARG 12 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 2dibA12 ARG 12 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2dibA12 VAL 13 H 0.02 -0.04 -0.62 -0.55 8.24 7.05 2dibA12 VAL 13 HA 0.01 0.11 0.48 -0.75 4.13 3.97 2dibA12 VAL 13 HB 0.01 0.04 -0.08 -0.04 2.12 2.05 2dibA12 VAL 13 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 2dibA12 VAL 13 HG23 0.02 -0.02 0.00 -0.04 0.95 0.90 2dibA12 LYS 14 H 0.01 0.22 0.23 -0.55 8.42 8.32 2dibA12 LYS 14 HA 0.01 0.15 0.89 -0.75 4.32 4.61 2dibA12 LYS 14 HB2 0.00 0.06 -0.02 -0.04 1.87 1.87 2dibA12 LYS 14 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 2dibA12 LYS 14 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.34 2dibA12 LYS 14 HG3 0.00 0.02 -0.21 -0.04 1.46 1.24 2dibA12 LYS 14 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2dibA12 LYS 14 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 2dibA12 LYS 14 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2dibA12 LYS 14 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 2dibA12 VAL 15 H 0.01 0.25 0.12 -0.55 8.24 8.07 2dibA12 VAL 15 HA 0.01 0.13 0.93 -0.75 4.13 4.45 2dibA12 VAL 15 HB 0.01 -0.02 -0.14 -0.04 2.12 1.93 2dibA12 VAL 15 HG13 0.01 0.01 -0.00 -0.04 0.97 0.94 2dibA12 VAL 15 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 2dibA12 GLU 16 H 0.01 0.11 0.12 -0.55 8.60 8.29 2dibA12 GLU 16 HA 0.01 0.17 0.69 -0.75 4.29 4.40 2dibA12 GLU 16 HB2 0.01 0.08 0.07 -0.04 2.09 2.20 2dibA12 GLU 16 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 2dibA12 GLU 16 HG2 0.01 -0.08 0.08 -0.04 2.34 2.30 2dibA12 GLU 16 HG3 0.01 0.09 -0.25 -0.04 2.34 2.15 2dibA12 PRO 17 HA 0.03 0.07 0.48 -0.51 4.44 4.50 2dibA12 PRO 17 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 2dibA12 PRO 17 HB3 0.03 0.13 0.15 -0.04 2.02 2.28 2dibA12 PRO 17 HG2 0.01 0.00 0.17 -0.04 2.03 2.17 2dibA12 PRO 17 HG3 0.01 0.06 0.14 -0.04 2.03 2.19 2dibA12 PRO 17 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 2dibA12 PRO 17 HD3 0.01 0.20 0.26 -0.04 3.65 4.08 2dibA12 ALA 18 H 0.03 0.18 0.18 -0.55 8.40 8.25 2dibA12 ALA 18 HA 0.01 0.20 0.81 -0.75 4.34 4.62 2dibA12 ALA 18 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2dibA12 VAL 19 H 0.03 0.13 -0.18 -0.55 8.24 7.67 2dibA12 VAL 19 HA 0.02 0.20 0.91 -0.75 4.13 4.51 2dibA12 VAL 19 HB 0.08 0.01 -0.10 -0.04 2.12 2.07 2dibA12 VAL 19 HG13 0.10 0.02 -0.10 -0.04 0.97 0.95 2dibA12 VAL 19 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2dibA12 ASP 20 H -0.03 0.22 0.08 -0.55 8.40 8.13 2dibA12 ASP 20 HA -0.02 0.19 0.88 -0.75 4.63 4.92 2dibA12 ASP 20 HB2 -0.04 -0.02 0.15 -0.04 2.71 2.77 2dibA12 ASP 20 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 2dibA12 THR 21 H -0.04 0.33 0.04 -0.55 8.28 8.07 2dibA12 THR 21 HA -0.15 0.14 0.85 -0.75 4.39 4.48 2dibA12 THR 21 HB -0.08 -0.08 0.12 -0.04 4.32 4.24 2dibA12 THR 21 HG23 -0.23 0.02 -0.31 -0.04 1.22 0.65 2dibA12 SER 22 H -0.03 0.13 -0.14 -0.55 8.46 7.87 2dibA12 SER 22 HA -0.01 0.24 0.88 -0.75 4.49 4.84 2dibA12 SER 22 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2dibA12 SER 22 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 2dibA12 ARG 23 H -0.03 0.03 -0.13 -0.55 8.46 7.78 2dibA12 ARG 23 HA 0.01 0.27 0.76 -0.75 4.34 4.63 2dibA12 ARG 23 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.86 2dibA12 ARG 23 HB3 0.01 0.03 0.15 -0.04 1.80 1.94 2dibA12 ARG 23 HG2 -0.00 0.08 -0.07 -0.04 1.67 1.64 2dibA12 ARG 23 HG3 -0.01 -0.12 -0.15 -0.04 1.67 1.34 2dibA12 ARG 23 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2dibA12 ARG 23 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.18 2dibA12 ILE 24 H 0.00 0.10 -0.52 -0.55 8.25 7.28 2dibA12 ILE 24 HA 0.04 0.17 0.66 -0.75 4.18 4.30 2dibA12 ILE 24 HB 0.03 0.07 0.04 -0.04 1.89 1.99 2dibA12 ILE 24 HG12 -0.01 0.07 0.01 -0.04 1.49 1.51 2dibA12 ILE 24 HG13 -0.09 -0.13 -0.06 -0.04 1.21 0.89 2dibA12 ILE 24 HG23 0.11 0.01 -0.21 -0.04 0.93 0.79 2dibA12 ILE 24 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.68 2dibA12 LYS 25 H 0.08 0.29 0.27 -0.55 8.42 8.51 2dibA12 LYS 25 HA 0.11 0.21 0.88 -0.75 4.32 4.77 2dibA12 LYS 25 HB2 0.13 0.00 0.12 -0.04 1.87 2.07 2dibA12 LYS 25 HB3 0.19 -0.02 -0.04 -0.04 1.79 1.88 2dibA12 LYS 25 HG2 0.10 0.03 -0.01 -0.04 1.46 1.53 2dibA12 LYS 25 HG3 0.07 0.06 -0.24 -0.04 1.46 1.31 2dibA12 LYS 25 HD2 0.11 -0.03 -0.03 -0.04 1.69 1.69 2dibA12 LYS 25 HD3 0.06 0.02 -0.04 -0.04 1.68 1.68 2dibA12 LYS 25 HE2 0.05 0.06 -0.03 -0.04 2.99 3.03 2dibA12 LYS 25 HE3 0.09 -0.04 -0.01 -0.04 2.99 3.00 2dibA12 VAL 26 H 0.12 0.27 0.15 -0.55 8.24 8.24 2dibA12 VAL 26 HA -0.12 0.27 1.07 -0.75 4.13 4.60 2dibA12 VAL 26 HB -0.22 -0.04 -0.09 -0.04 2.12 1.73 2dibA12 VAL 26 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 2dibA12 VAL 26 HG23 -0.09 0.02 0.00 -0.04 0.95 0.84 2dibA12 PHE 27 H -0.60 0.49 0.34 -0.55 8.34 8.01 2dibA12 PHE 27 HA -0.00 0.23 0.94 -0.75 4.62 5.03 2dibA12 PHE 27 HB2 0.02 -0.02 0.08 -0.04 3.15 3.19 2dibA12 PHE 27 HB3 0.02 0.07 -0.06 -0.04 3.06 3.06 2dibA12 PHE 27 HD2 0.03 -0.01 -0.20 -0.04 7.28 7.06 2dibA12 PHE 27 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 2dibA12 PHE 27 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 2dibA12 GLY 28 H 0.17 0.22 0.18 -0.55 8.43 8.45 2dibA12 GLY 28 HA2 0.14 0.12 0.42 -0.51 4.01 4.19 2dibA12 GLY 28 HA3 0.11 0.17 1.02 -0.51 4.01 4.81 2dibA12 PRO 29 HA -0.03 0.06 0.58 -0.51 4.44 4.54 2dibA12 PRO 29 HB2 -0.12 -0.05 0.05 -0.04 2.28 2.13 2dibA12 PRO 29 HB3 -0.06 0.09 0.22 -0.04 2.02 2.23 2dibA12 PRO 29 HG2 -0.05 0.05 0.22 -0.04 2.03 2.22 2dibA12 PRO 29 HG3 -0.03 0.14 0.17 -0.04 2.03 2.27 2dibA12 PRO 29 HD2 0.04 0.35 0.42 -0.04 3.68 4.45 2dibA12 PRO 29 HD3 0.03 0.17 0.26 -0.04 3.65 4.08 2dibA12 GLY 30 H 0.03 0.40 -0.20 -0.55 8.43 8.11 2dibA12 GLY 30 HA2 -0.05 0.13 0.22 -0.51 4.01 3.79 2dibA12 GLY 30 HA3 0.16 0.04 -0.09 -0.51 4.01 3.61 2dibA12 ILE 31 H -0.03 0.03 -0.69 -0.55 8.25 7.01 2dibA12 ILE 31 HA -0.31 0.21 0.68 -0.75 4.18 4.00 2dibA12 ILE 31 HB -0.75 -0.10 -0.24 -0.04 1.89 0.75 2dibA12 ILE 31 HG12 -1.18 0.02 -0.13 -0.04 1.49 0.15 2dibA12 ILE 31 HG13 -0.65 0.08 -0.01 -0.04 1.21 0.59 2dibA12 ILE 31 HG23 -0.16 0.03 -0.34 -0.04 0.93 0.41 2dibA12 ILE 31 HD13 -1.40 -0.02 -0.10 -0.04 0.88 -0.68 2dibA12 GLU 32 H -0.05 -0.01 -0.10 -0.55 8.60 7.89 2dibA12 GLU 32 HA -0.02 0.20 0.72 -0.75 4.29 4.44 2dibA12 GLU 32 HB2 -0.01 -0.20 0.16 -0.04 2.09 2.00 2dibA12 GLU 32 HB3 0.00 0.04 -0.01 -0.04 1.99 1.97 2dibA12 GLU 32 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 2dibA12 GLU 32 HG3 0.04 -0.17 0.01 -0.04 2.34 2.17 2dibA12 GLY 33 H -0.05 0.26 0.19 -0.55 8.43 8.29 2dibA12 GLY 33 HA2 -0.06 -0.00 0.17 -0.51 4.01 3.60 2dibA12 GLY 33 HA3 -0.03 0.28 0.83 -0.51 4.01 4.57 2dibA12 LYS 34 H -0.10 -0.01 0.22 -0.55 8.42 7.98 2dibA12 LYS 34 HA -0.03 0.30 0.78 -0.75 4.32 4.61 2dibA12 LYS 34 HB2 -0.09 -0.18 0.23 -0.04 1.87 1.79 2dibA12 LYS 34 HB3 -0.02 0.10 0.06 -0.04 1.79 1.89 2dibA12 LYS 34 HG2 -0.03 -0.15 0.05 -0.04 1.46 1.29 2dibA12 LYS 34 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 2dibA12 LYS 34 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2dibA12 LYS 34 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 2dibA12 LYS 34 HE2 -0.01 -0.09 -0.97 -0.04 2.99 1.88 2dibA12 LYS 34 HE3 0.00 0.02 -0.29 -0.04 2.99 2.68 2dibA12 ASP 35 H -0.25 0.02 0.11 -0.55 8.40 7.74 2dibA12 ASP 35 HA -1.67 0.27 0.80 -0.75 4.63 3.27 2dibA12 ASP 35 HB2 -0.22 -0.02 0.11 -0.04 2.71 2.54 2dibA12 ASP 35 HB3 -0.24 0.08 0.17 -0.04 2.70 2.67 2dibA12 VAL 36 H -0.47 0.13 -0.69 -0.55 8.24 6.66 2dibA12 VAL 36 HA -0.25 0.16 0.43 -0.75 4.13 3.72 2dibA12 VAL 36 HB -0.09 0.04 -0.14 -0.04 2.12 1.88 2dibA12 VAL 36 HG13 0.05 0.03 0.04 -0.04 0.97 1.05 2dibA12 VAL 36 HG23 -0.11 -0.10 -0.15 -0.04 0.95 0.54 2dibA12 PHE 37 H -0.96 -0.01 -0.96 -0.55 8.34 5.85 2dibA12 PHE 37 HA 0.02 0.01 0.26 -0.75 4.62 4.16 2dibA12 PHE 37 HB2 0.01 0.10 -0.11 -0.04 3.15 3.11 2dibA12 PHE 37 HB3 0.01 -0.15 0.15 -0.04 3.06 3.03 2dibA12 PHE 37 HD2 0.00 0.10 0.03 -0.04 7.28 7.37 2dibA12 PHE 37 HE2 0.00 0.02 0.05 -0.04 7.38 7.40 2dibA12 PHE 37 HZ 0.00 -0.03 0.02 -0.04 7.32 7.27 2dibA12 ARG 38 H 0.19 0.00 0.03 -0.55 8.46 8.12 2dibA12 ARG 38 HA 0.10 0.22 0.38 -0.75 4.34 4.28 2dibA12 ARG 38 HB2 0.10 -0.08 -0.05 -0.04 1.90 1.83 2dibA12 ARG 38 HB3 0.09 0.01 -0.09 -0.04 1.80 1.77 2dibA12 ARG 38 HG2 0.11 0.07 -0.20 -0.04 1.67 1.61 2dibA12 ARG 38 HG3 0.09 -0.15 -0.49 -0.04 1.67 1.08 2dibA12 ARG 38 HD2 0.08 -0.19 -0.08 -0.04 3.22 2.99 2dibA12 ARG 38 HD3 0.07 0.03 -0.12 -0.04 3.22 3.16 2dibA12 GLU 39 H 0.09 0.73 0.29 -0.55 8.60 9.16 2dibA12 GLU 39 HA 0.09 -0.01 0.22 -0.75 4.29 3.83 2dibA12 GLU 39 HB2 0.08 0.20 -0.14 -0.04 2.09 2.19 2dibA12 GLU 39 HB3 0.07 -0.03 0.20 -0.04 1.99 2.19 2dibA12 GLU 39 HG2 0.10 -0.08 -0.17 -0.04 2.34 2.15 2dibA12 GLU 39 HG3 0.07 -0.00 -0.05 -0.04 2.34 2.32 2dibA12 ALA 40 H 0.05 0.28 -0.23 -0.55 8.40 7.96 2dibA12 ALA 40 HA 0.05 0.13 0.87 -0.75 4.34 4.63 2dibA12 ALA 40 HB3 0.06 -0.00 -0.19 -0.04 1.41 1.23 2dibA12 THR 41 H -0.01 0.15 0.09 -0.55 8.28 7.96 2dibA12 THR 41 HA -0.07 0.15 0.66 -0.75 4.39 4.39 2dibA12 THR 41 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 2dibA12 THR 41 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 2dibA12 THR 42 H -0.28 0.59 0.32 -0.55 8.28 8.36 2dibA12 THR 42 HA -0.16 0.13 0.95 -0.75 4.39 4.55 2dibA12 THR 42 HB -0.27 0.18 -0.27 -0.04 4.32 3.92 2dibA12 THR 42 HG23 -0.73 0.04 0.02 -0.04 1.22 0.51 2dibA12 ASP 43 H -0.10 0.18 0.24 -0.55 8.40 8.18 2dibA12 ASP 43 HA -0.06 0.26 0.92 -0.75 4.63 4.99 2dibA12 ASP 43 HB2 -0.16 0.10 -0.25 -0.04 2.71 2.37 2dibA12 ASP 43 HB3 -0.09 -0.04 -0.21 -0.04 2.70 2.32 2dibA12 PHE 44 H -0.43 0.54 0.30 -0.55 8.34 8.19 2dibA12 PHE 44 HA -0.08 0.16 1.03 -0.75 4.62 4.98 2dibA12 PHE 44 HB2 -0.17 0.12 -0.03 -0.04 3.15 3.03 2dibA12 PHE 44 HB3 -0.10 -0.22 -0.26 -0.04 3.06 2.45 2dibA12 PHE 44 HD2 -0.06 0.00 -0.32 -0.04 7.28 6.87 2dibA12 PHE 44 HE2 -0.01 0.01 -0.23 -0.04 7.38 7.11 2dibA12 PHE 44 HZ -0.05 -0.02 -0.21 -0.04 7.32 7.01 2dibA12 THR 45 H -0.11 0.61 0.36 -0.55 8.28 8.59 2dibA12 THR 45 HA -0.18 0.35 1.19 -0.75 4.39 5.00 2dibA12 THR 45 HB -0.94 -0.04 0.14 -0.04 4.32 3.44 2dibA12 THR 45 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.06 2dibA12 VAL 46 H -0.01 0.47 0.25 -0.55 8.24 8.40 2dibA12 VAL 46 HA 0.01 0.29 1.06 -0.75 4.13 4.73 2dibA12 VAL 46 HB 0.37 -0.17 0.11 -0.04 2.12 2.39 2dibA12 VAL 46 HG13 0.21 0.03 -0.24 -0.04 0.97 0.93 2dibA12 VAL 46 HG23 0.23 -0.00 -0.21 -0.04 0.95 0.92 2dibA12 ASP 47 H 0.01 0.65 0.33 -0.55 8.40 8.84 2dibA12 ASP 47 HA 0.07 0.08 0.71 -0.75 4.63 4.74 2dibA12 ASP 47 HB2 0.16 0.03 0.21 -0.04 2.71 3.07 2dibA12 ASP 47 HB3 0.12 0.03 0.02 -0.04 2.70 2.83 2dibA12 SER 48 H 0.04 0.50 0.41 -0.55 8.46 8.86 2dibA12 SER 48 HA 0.06 0.09 0.91 -0.75 4.49 4.80 2dibA12 SER 48 HB2 0.13 -0.17 -0.04 -0.04 3.95 3.84 2dibA12 SER 48 HB3 0.28 -0.01 -0.19 -0.04 3.93 3.96 2dibA12 ARG 49 H 0.01 0.06 0.13 -0.55 8.46 8.11 2dibA12 ARG 49 HA 0.01 0.33 0.99 -0.75 4.34 4.92 2dibA12 ARG 49 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 2dibA12 ARG 49 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 2dibA12 ARG 49 HG2 0.02 0.04 -0.15 -0.04 1.67 1.54 2dibA12 ARG 49 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 2dibA12 ARG 49 HD2 0.01 -0.04 0.05 -0.04 3.22 3.19 2dibA12 ARG 49 HD3 0.01 0.14 0.22 -0.04 3.22 3.56 2dibA12 PRO 50 HA -0.00 0.13 0.38 -0.51 4.44 4.44 2dibA12 PRO 50 HB2 -0.03 0.06 0.13 -0.04 2.28 2.40 2dibA12 PRO 50 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2dibA12 PRO 50 HG2 -0.05 0.06 0.01 -0.04 2.03 2.01 2dibA12 PRO 50 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 2dibA12 PRO 50 HD2 -0.01 -0.12 0.24 -0.04 3.68 3.75 2dibA12 PRO 50 HD3 -0.00 0.19 0.17 -0.04 3.65 3.97 2dibA12 LEU 51 H -0.01 -0.14 -0.92 -0.55 8.37 6.76 2dibA12 LEU 51 HA -0.01 0.25 0.88 -0.75 4.35 4.71 2dibA12 LEU 51 HB2 0.01 -0.08 -0.06 -0.04 1.64 1.47 2dibA12 LEU 51 HB3 -0.25 0.03 -0.06 -0.04 1.64 1.32 2dibA12 LEU 51 HG -0.13 -0.16 -0.06 -0.04 1.64 1.25 2dibA12 LEU 51 HD13 -0.74 -0.01 -0.07 -0.04 0.93 0.07 2dibA12 LEU 51 HD23 -0.19 0.06 -0.26 -0.04 0.89 0.47 2dibA12 THR 52 H 0.06 0.06 -0.11 -0.55 8.28 7.74 2dibA12 THR 52 HA 0.06 0.20 0.59 -0.75 4.39 4.48 2dibA12 THR 52 HB 0.22 0.03 -0.44 -0.04 4.32 4.09 2dibA12 THR 52 HG23 0.04 -0.07 -0.34 -0.04 1.22 0.81 2dibA12 GLN 53 H 0.01 0.08 0.10 -0.55 8.47 8.12 2dibA12 GLN 53 HA -0.01 0.32 0.98 -0.75 4.36 4.90 2dibA12 GLN 53 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 2dibA12 GLN 53 HB3 -0.00 0.04 0.01 -0.04 2.02 2.03 2dibA12 GLN 53 HG2 0.01 -0.04 -0.34 -0.04 2.40 1.99 2dibA12 GLN 53 HG3 0.00 -0.00 -0.06 -0.04 2.39 2.29 2dibA12 GLN 53 HE21 0.01 0.35 -0.07 -0.04 6.97 7.22 2dibA12 GLN 53 HE22 0.01 -0.15 0.12 -0.04 7.69 7.63 2dibA12 VAL 54 H -0.00 0.05 0.08 -0.55 8.24 7.82 2dibA12 VAL 54 HA -0.02 0.32 0.73 -0.75 4.13 4.40 2dibA12 VAL 54 HB -0.01 0.09 0.23 -0.04 2.12 2.39 2dibA12 VAL 54 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2dibA12 VAL 54 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 2dibA12 GLY 55 H -0.05 0.04 -0.43 -0.55 8.43 7.44 2dibA12 GLY 55 HA2 -0.10 -0.12 0.30 -0.51 4.01 3.57 2dibA12 GLY 55 HA3 -0.01 0.26 0.64 -0.51 4.01 4.38 2dibA12 GLY 56 H 0.18 -0.12 0.13 -0.55 8.43 8.08 2dibA12 GLY 56 HA2 0.06 0.32 0.78 -0.51 4.01 4.66 2dibA12 GLY 56 HA3 0.15 0.01 0.19 -0.51 4.01 3.86 2dibA12 ASP 57 H 0.36 -0.13 0.16 -0.55 8.40 8.25 2dibA12 ASP 57 HA 0.13 -0.05 0.37 -0.75 4.63 4.32 2dibA12 ASP 57 HB2 0.13 0.29 0.32 -0.04 2.71 3.42 2dibA12 ASP 57 HB3 0.07 0.02 0.20 -0.04 2.70 2.94 2dibA12 HIS 58 H -0.02 -0.05 -0.08 -0.55 8.41 7.71 2dibA12 HIS 58 HA -0.15 0.31 0.79 -0.75 4.63 4.82 2dibA12 HIS 58 HB2 -0.32 -0.06 -0.12 -0.04 3.26 2.72 2dibA12 HIS 58 HB3 -0.44 -0.11 0.19 -0.04 3.20 2.80 2dibA12 HIS 58 HD2 -0.04 0.20 -0.49 -0.04 6.97 6.60 2dibA12 HIS 58 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 2dibA12 ILE 59 H -0.20 0.06 -0.05 -0.55 8.25 7.51 2dibA12 ILE 59 HA -0.25 0.25 0.89 -0.75 4.18 4.32 2dibA12 ILE 59 HB -0.34 -0.06 -0.01 -0.04 1.89 1.44 2dibA12 ILE 59 HG12 -1.03 -0.18 -0.22 -0.04 1.49 0.02 2dibA12 ILE 59 HG13 -1.86 -0.04 -0.11 -0.04 1.21 -0.83 2dibA12 ILE 59 HG23 -0.11 0.02 -0.21 -0.04 0.93 0.58 2dibA12 ILE 59 HD13 -0.18 0.05 -0.12 -0.04 0.88 0.59 2dibA12 LYS 60 H -0.06 0.25 0.17 -0.55 8.42 8.23 2dibA12 LYS 60 HA -0.02 0.10 0.70 -0.75 4.32 4.34 2dibA12 LYS 60 HB2 -0.05 0.07 -0.16 -0.04 1.87 1.70 2dibA12 LYS 60 HB3 -0.02 0.04 0.02 -0.04 1.79 1.78 2dibA12 LYS 60 HG2 0.00 -0.00 -0.09 -0.04 1.46 1.34 2dibA12 LYS 60 HG3 0.03 0.03 -0.34 -0.04 1.46 1.14 2dibA12 LYS 60 HD2 0.05 0.13 0.02 -0.04 1.69 1.84 2dibA12 LYS 60 HD3 0.00 -0.11 0.18 -0.04 1.68 1.71 2dibA12 LYS 60 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2dibA12 LYS 60 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2dibA12 ALA 61 H 0.02 0.24 0.15 -0.55 8.40 8.27 2dibA12 ALA 61 HA 0.06 0.37 0.83 -0.75 4.34 4.84 2dibA12 ALA 61 HB3 0.09 -0.03 -0.19 -0.04 1.41 1.24 2dibA12 HIS 62 H 0.06 0.18 0.06 -0.55 8.41 8.16 2dibA12 HIS 62 HA -0.06 0.10 0.71 -0.75 4.63 4.64 2dibA12 HIS 62 HB2 -0.02 0.03 -0.24 -0.04 3.26 2.99 2dibA12 HIS 62 HB3 -0.02 -0.02 0.12 -0.04 3.20 3.23 2dibA12 HIS 62 HD2 -0.04 0.09 -0.36 -0.04 6.97 6.62 2dibA12 HIS 62 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 2dibA12 ILE 63 H -0.26 0.23 0.10 -0.55 8.25 7.77 2dibA12 ILE 63 HA -0.11 0.10 0.49 -0.75 4.18 3.91 2dibA12 ILE 63 HB -0.32 -0.02 0.13 -0.04 1.89 1.64 2dibA12 ILE 63 HG12 -0.69 0.04 -0.14 -0.04 1.49 0.65 2dibA12 ILE 63 HG13 -0.38 -0.11 -0.15 -0.04 1.21 0.53 2dibA12 ILE 63 HG23 -0.29 0.01 -0.18 -0.04 0.93 0.42 2dibA12 ILE 63 HD13 -0.87 0.07 -0.23 -0.04 0.88 -0.19 2dibA12 ALA 64 H -0.01 0.11 0.01 -0.55 8.40 7.96 2dibA12 ALA 64 HA 0.02 0.28 1.04 -0.75 4.34 4.93 2dibA12 ALA 64 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 2dibA12 ASN 65 H -0.09 0.45 0.05 -0.55 8.53 8.40 2dibA12 ASN 65 HA -0.03 0.10 0.31 -0.75 4.76 4.39 2dibA12 ASN 65 HB2 -0.05 0.01 -0.04 -0.04 2.88 2.76 2dibA12 ASN 65 HB3 -0.05 -0.04 -0.03 -0.04 2.79 2.63 2dibA12 ASN 65 HD21 -0.08 -0.03 -0.19 -0.04 7.03 6.70 2dibA12 ASN 65 HD22 -1.14 -0.06 -0.18 -0.04 7.74 6.32 2dibA12 PRO 66 HA 0.05 0.18 0.43 -0.51 4.44 4.59 2dibA12 PRO 66 HB2 0.05 0.02 0.08 -0.04 2.28 2.38 2dibA12 PRO 66 HB3 0.05 0.20 0.20 -0.04 2.02 2.43 2dibA12 PRO 66 HG2 0.09 0.02 -0.10 -0.04 2.03 1.99 2dibA12 PRO 66 HG3 0.10 -0.16 -0.01 -0.04 2.03 1.91 2dibA12 PRO 66 HD2 0.14 -0.01 0.01 -0.04 3.68 3.78 2dibA12 PRO 66 HD3 0.48 0.23 -0.28 -0.04 3.65 4.04 2dibA12 SER 67 H 0.04 -0.11 -0.73 -0.55 8.46 7.12 2dibA12 SER 67 HA 0.04 0.25 0.80 -0.75 4.49 4.83 2dibA12 SER 67 HB2 0.06 -0.12 -0.02 -0.04 3.95 3.82 2dibA12 SER 67 HB3 0.05 0.04 0.01 -0.04 3.93 3.99 2dibA12 GLY 68 H 0.03 0.13 -0.19 -0.55 8.43 7.86 2dibA12 GLY 68 HA2 0.03 0.08 0.29 -0.51 4.01 3.90 2dibA12 GLY 68 HA3 0.03 0.20 0.85 -0.51 4.01 4.58 2dibA12 ALA 69 H 0.06 -0.05 -0.12 -0.55 8.40 7.75 2dibA12 ALA 69 HA 0.09 0.16 0.41 -0.75 4.34 4.25 2dibA12 ALA 69 HB3 0.22 -0.01 0.04 -0.04 1.41 1.62 2dibA12 SER 70 H 0.17 0.21 0.15 -0.55 8.46 8.44 2dibA12 SER 70 HA -0.05 0.08 0.82 -0.75 4.49 4.59 2dibA12 SER 70 HB2 -0.12 0.13 0.09 -0.04 3.95 4.00 2dibA12 SER 70 HB3 0.13 0.08 -0.08 -0.04 3.93 4.02 2dibA12 THR 71 H -0.23 0.13 -0.00 -0.55 8.28 7.63 2dibA12 THR 71 HA 0.09 0.10 0.68 -0.75 4.39 4.50 2dibA12 THR 71 HB -0.34 -0.04 -0.02 -0.04 4.32 3.88 2dibA12 THR 71 HG23 -0.01 0.01 -0.32 -0.04 1.22 0.86 2dibA12 GLU 72 H 0.10 0.13 0.20 -0.55 8.60 8.49 2dibA12 GLU 72 HA -0.09 0.06 0.46 -0.75 4.29 3.96 2dibA12 GLU 72 HB2 0.12 0.01 0.18 -0.04 2.09 2.37 2dibA12 GLU 72 HB3 0.13 -0.02 0.07 -0.04 1.99 2.13 2dibA12 GLU 72 HG2 0.30 0.08 -0.02 -0.04 2.34 2.66 2dibA12 GLU 72 HG3 0.09 0.01 0.08 -0.04 2.34 2.48 2dibA12 CYS 73 H -0.16 0.17 0.24 -0.55 8.50 8.20 2dibA12 CYS 73 HA -0.46 0.24 0.90 -0.75 4.58 4.50 2dibA12 CYS 73 HB2 -0.08 -0.07 -0.15 -0.04 2.97 2.63 2dibA12 CYS 73 HB3 -0.19 0.00 -0.15 -0.04 2.97 2.59 2dibA12 PHE 74 H -0.32 0.52 0.19 -0.55 8.34 8.18 2dibA12 PHE 74 HA -0.01 0.16 1.02 -0.75 4.62 5.04 2dibA12 PHE 74 HB2 -0.01 -0.05 0.20 -0.04 3.15 3.24 2dibA12 PHE 74 HB3 -0.01 0.03 0.06 -0.04 3.06 3.11 2dibA12 PHE 74 HD2 0.01 0.06 -0.20 -0.04 7.28 7.10 2dibA12 PHE 74 HE2 0.02 -0.04 -0.12 -0.04 7.38 7.20 2dibA12 PHE 74 HZ 0.04 -0.03 -0.05 -0.04 7.32 7.24 2dibA12 VAL 75 H 0.09 0.20 0.12 -0.55 8.24 8.11 2dibA12 VAL 75 HA -0.03 0.05 0.60 -0.75 4.13 4.00 2dibA12 VAL 75 HB 0.02 0.07 0.07 -0.04 2.12 2.24 2dibA12 VAL 75 HG13 0.00 -0.06 -0.14 -0.04 0.97 0.73 2dibA12 VAL 75 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 2dibA12 THR 76 H -0.00 0.20 0.14 -0.55 8.28 8.06 2dibA12 THR 76 HA 0.03 0.17 0.92 -0.75 4.39 4.76 2dibA12 THR 76 HB -0.01 0.05 0.26 -0.04 4.32 4.58 2dibA12 THR 76 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 2dibA12 ASP 77 H 0.06 0.27 0.08 -0.55 8.40 8.26 2dibA12 ASP 77 HA 0.10 0.05 0.79 -0.75 4.63 4.82 2dibA12 ASP 77 HB2 0.06 0.15 0.23 -0.04 2.71 3.11 2dibA12 ASP 77 HB3 0.10 -0.15 0.17 -0.04 2.70 2.78 2dibA12 ASN 78 H -0.06 0.31 0.30 -0.55 8.53 8.53 2dibA12 ASN 78 HA -0.02 0.17 0.38 -0.75 4.76 4.54 2dibA12 ASN 78 HB2 -0.07 -0.10 0.00 -0.04 2.88 2.67 2dibA12 ASN 78 HB3 -0.03 0.08 0.08 -0.04 2.79 2.87 2dibA12 ASN 78 HD21 -0.06 -0.07 -0.28 -0.04 7.03 6.58 2dibA12 ASN 78 HD22 -0.03 0.04 -0.20 -0.04 7.74 7.51 2dibA12 ALA 79 H -0.07 -0.07 -0.58 -0.55 8.40 7.13 2dibA12 ALA 79 HA -0.05 -0.13 0.03 -0.75 4.34 3.44 2dibA12 ALA 79 HB3 -0.01 0.07 -0.06 -0.04 1.41 1.37 2dibA12 ASP 80 H -0.09 -0.11 -0.60 -0.55 8.40 7.05 2dibA12 ASP 80 HA -0.03 0.30 0.90 -0.75 4.63 5.04 2dibA12 ASP 80 HB2 -0.03 0.16 -0.09 -0.04 2.71 2.71 2dibA12 ASP 80 HB3 -0.03 -0.09 -0.05 -0.04 2.70 2.49 2dibA12 GLY 81 H -0.12 -0.17 -0.21 -0.55 8.43 7.39 2dibA12 GLY 81 HA2 -0.09 -0.16 -0.01 -0.51 4.01 3.23 2dibA12 GLY 81 HA3 -0.05 0.35 0.84 -0.51 4.01 4.64 2dibA12 THR 82 H -0.25 -0.11 0.06 -0.55 8.28 7.43 2dibA12 THR 82 HA -0.22 0.28 0.73 -0.75 4.39 4.42 2dibA12 THR 82 HB -0.05 -0.01 0.08 -0.04 4.32 4.30 2dibA12 THR 82 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 2dibA12 TYR 83 H 0.01 0.47 0.35 -0.55 8.29 8.57 2dibA12 TYR 83 HA -0.03 0.13 1.03 -0.75 4.56 4.95 2dibA12 TYR 83 HB2 -0.01 0.01 0.01 -0.04 3.06 3.03 2dibA12 TYR 83 HB3 -0.03 -0.04 0.01 -0.04 2.98 2.88 2dibA12 TYR 83 HD2 0.04 0.08 -0.06 -0.04 7.15 7.17 2dibA12 TYR 83 HE2 0.12 -0.15 -0.07 -0.04 6.85 6.71 2dibA12 GLN 84 H 0.04 0.25 0.19 -0.55 8.47 8.41 2dibA12 GLN 84 HA -0.23 0.38 1.03 -0.75 4.36 4.79 2dibA12 GLN 84 HB2 -0.06 -0.02 -0.13 -0.04 2.15 1.90 2dibA12 GLN 84 HB3 -0.05 0.01 0.19 -0.04 2.02 2.12 2dibA12 GLN 84 HG2 -0.06 -0.02 -0.09 -0.04 2.40 2.19 2dibA12 GLN 84 HG3 -0.14 0.02 -0.20 -0.04 2.39 2.03 2dibA12 GLN 84 HE21 -0.12 -0.07 -0.32 -0.04 6.97 6.42 2dibA12 GLN 84 HE22 -0.04 -0.08 -0.33 -0.04 7.69 7.20 2dibA12 VAL 85 H -0.79 0.33 0.16 -0.55 8.24 7.40 2dibA12 VAL 85 HA -0.18 0.40 1.04 -0.75 4.13 4.64 2dibA12 VAL 85 HB -1.42 -0.05 0.00 -0.04 2.12 0.61 2dibA12 VAL 85 HG13 0.00 0.02 -0.31 -0.04 0.97 0.65 2dibA12 VAL 85 HG23 -0.19 -0.02 -0.22 -0.04 0.95 0.47 2dibA12 GLU 86 H -0.03 0.74 0.35 -0.55 8.60 9.11 2dibA12 GLU 86 HA -0.09 0.22 1.16 -0.75 4.29 4.82 2dibA12 GLU 86 HB2 -0.02 -0.04 -0.13 -0.04 2.09 1.86 2dibA12 GLU 86 HB3 0.13 0.01 0.07 -0.04 1.99 2.17 2dibA12 GLU 86 HG2 -0.00 0.06 -0.25 -0.04 2.34 2.11 2dibA12 GLU 86 HG3 -0.05 -0.03 -0.31 -0.04 2.34 1.90 2dibA12 TYR 87 H -0.29 0.84 0.42 -0.55 8.29 8.70 2dibA12 TYR 87 HA -0.47 0.17 0.78 -0.75 4.56 4.28 2dibA12 TYR 87 HB2 -0.26 0.12 -0.06 -0.04 3.06 2.82 2dibA12 TYR 87 HB3 -0.25 -0.13 -0.23 -0.04 2.98 2.32 2dibA12 TYR 87 HD2 -0.04 -0.06 -0.33 -0.04 7.15 6.68 2dibA12 TYR 87 HE2 0.06 0.01 -0.10 -0.04 6.85 6.77 2dibA12 THR 88 H 0.02 0.22 0.10 -0.55 8.28 8.07 2dibA12 THR 88 HA -0.07 0.50 1.09 -0.75 4.39 5.16 2dibA12 THR 88 HB 0.13 -0.07 0.11 -0.04 4.32 4.45 2dibA12 THR 88 HG23 0.06 -0.01 -0.36 -0.04 1.22 0.88 2dibA12 PRO 89 HA -0.30 -0.05 0.47 -0.51 4.44 4.05 2dibA12 PRO 89 HB2 0.07 0.05 0.05 -0.04 2.28 2.40 2dibA12 PRO 89 HB3 0.12 -0.01 0.08 -0.04 2.02 2.17 2dibA12 PRO 89 HG2 0.06 0.15 0.11 -0.04 2.03 2.31 2dibA12 PRO 89 HG3 0.14 0.08 0.10 -0.04 2.03 2.31 2dibA12 PRO 89 HD2 -0.07 0.41 0.36 -0.04 3.68 4.34 2dibA12 PRO 89 HD3 -0.11 0.11 0.00 -0.04 3.65 3.62 2dibA12 PHE 90 H -1.02 0.16 0.18 -0.55 8.34 7.11 2dibA12 PHE 90 HA 0.04 0.12 0.71 -0.75 4.62 4.73 2dibA12 PHE 90 HB2 0.01 0.02 0.21 -0.04 3.15 3.35 2dibA12 PHE 90 HB3 0.02 0.07 0.09 -0.04 3.06 3.20 2dibA12 PHE 90 HD2 0.00 0.08 -0.02 -0.04 7.28 7.29 2dibA12 PHE 90 HE2 -0.03 -0.05 0.00 -0.04 7.38 7.26 2dibA12 PHE 90 HZ -0.05 0.07 -0.20 -0.04 7.32 7.11 2dibA12 GLU 91 H -0.11 0.15 -0.57 -0.55 8.60 7.53 2dibA12 GLU 91 HA 0.09 0.15 0.63 -0.75 4.29 4.40 2dibA12 GLU 91 HB2 -0.17 -0.11 -0.13 -0.04 2.09 1.64 2dibA12 GLU 91 HB3 0.06 0.04 -0.20 -0.04 1.99 1.85 2dibA12 GLU 91 HG2 0.23 0.31 -0.18 -0.04 2.34 2.66 2dibA12 GLU 91 HG3 0.12 -0.09 -0.14 -0.04 2.34 2.19 2dibA12 LYS 92 H 0.09 0.19 0.00 -0.55 8.42 8.14 2dibA12 LYS 92 HA 0.11 0.12 0.56 -0.75 4.32 4.35 2dibA12 LYS 92 HB2 0.06 0.06 -0.08 -0.04 1.87 1.87 2dibA12 LYS 92 HB3 0.08 -0.06 -0.05 -0.04 1.79 1.72 2dibA12 LYS 92 HG2 0.07 -0.03 0.08 -0.04 1.46 1.54 2dibA12 LYS 92 HG3 0.06 0.04 0.16 -0.04 1.46 1.67 2dibA12 LYS 92 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 2dibA12 LYS 92 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 2dibA12 LYS 92 HE2 0.04 -0.00 0.03 -0.04 2.99 3.02 2dibA12 LYS 92 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 2dibA12 GLY 93 H 0.11 0.36 0.20 -0.55 8.43 8.55 2dibA12 GLY 93 HA2 0.00 0.16 0.43 -0.51 4.01 4.09 2dibA12 GLY 93 HA3 0.06 0.01 0.28 -0.51 4.01 3.85 2dibA12 LEU 94 H -0.03 0.16 0.15 -0.55 8.37 8.10 2dibA12 LEU 94 HA -0.29 0.38 0.86 -0.75 4.35 4.54 2dibA12 LEU 94 HB2 -0.07 -0.01 -0.01 -0.04 1.64 1.52 2dibA12 LEU 94 HB3 -0.03 -0.02 0.16 -0.04 1.64 1.71 2dibA12 LEU 94 HG -0.03 0.04 -0.39 -0.04 1.64 1.22 2dibA12 LEU 94 HD13 -0.06 0.00 -0.26 -0.04 0.93 0.57 2dibA12 LEU 94 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 2dibA12 HIS 95 H -0.46 0.46 0.27 -0.55 8.41 8.13 2dibA12 HIS 95 HA -0.03 0.40 0.91 -0.75 4.63 5.16 2dibA12 HIS 95 HB2 -0.10 -0.06 -0.12 -0.04 3.26 2.94 2dibA12 HIS 95 HB3 -0.09 -0.11 -0.44 -0.04 3.20 2.52 2dibA12 HIS 95 HD2 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2dibA12 HIS 95 HE1 -0.04 -0.04 -0.16 -0.04 7.75 7.47 2dibA12 VAL 96 H 0.07 0.58 0.30 -0.55 8.24 8.63 2dibA12 VAL 96 HA 0.03 0.40 1.05 -0.75 4.13 4.84 2dibA12 VAL 96 HB 0.02 -0.02 0.22 -0.04 2.12 2.30 2dibA12 VAL 96 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.79 2dibA12 VAL 96 HG23 0.01 0.03 -0.08 -0.04 0.95 0.88 2dibA12 VAL 97 H 0.05 0.35 0.09 -0.55 8.24 8.18 2dibA12 VAL 97 HA -0.00 0.31 0.77 -0.75 4.13 4.46 2dibA12 VAL 97 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 2dibA12 VAL 97 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.56 2dibA12 VAL 97 HG23 -0.15 0.01 -0.19 -0.04 0.95 0.58 2dibA12 GLU 98 H 0.05 0.49 0.24 -0.55 8.60 8.83 2dibA12 GLU 98 HA 0.03 0.09 0.92 -0.75 4.29 4.57 2dibA12 GLU 98 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 2dibA12 GLU 98 HB3 0.01 0.02 -0.06 -0.04 1.99 1.92 2dibA12 GLU 98 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 2dibA12 GLU 98 HG3 -0.00 -0.02 -0.19 -0.04 2.34 2.09 2dibA12 VAL 99 H 0.07 0.17 0.17 -0.55 8.24 8.10 2dibA12 VAL 99 HA 0.08 0.32 0.94 -0.75 4.13 4.72 2dibA12 VAL 99 HB 0.16 -0.03 0.05 -0.04 2.12 2.26 2dibA12 VAL 99 HG13 0.13 -0.01 -0.11 -0.04 0.97 0.93 2dibA12 VAL 99 HG23 0.19 -0.02 -0.23 -0.04 0.95 0.85 2dibA12 THR 100 H 0.05 0.38 0.18 -0.55 8.28 8.34 2dibA12 THR 100 HA 0.06 0.19 0.59 -0.75 4.39 4.48 2dibA12 THR 100 HB 0.03 -0.10 -0.28 -0.04 4.32 3.92 2dibA12 THR 100 HG23 0.02 0.05 -0.31 -0.04 1.22 0.93 2dibA12 TYR 101 H 0.16 0.83 0.18 -0.55 8.29 8.90 2dibA12 TYR 101 HA -0.00 0.18 0.95 -0.75 4.56 4.93 2dibA12 TYR 101 HB2 0.01 -0.07 -0.02 -0.04 3.06 2.93 2dibA12 TYR 101 HB3 0.02 0.10 0.10 -0.04 2.98 3.17 2dibA12 TYR 101 HD2 0.01 0.01 -0.40 -0.04 7.15 6.72 2dibA12 TYR 101 HE2 0.10 -0.02 -0.17 -0.04 6.85 6.71 2dibA12 ASP 102 H -0.21 0.42 0.20 -0.55 8.40 8.26 2dibA12 ASP 102 HA 0.06 0.05 0.30 -0.75 4.63 4.29 2dibA12 ASP 102 HB2 0.17 -0.07 -0.18 -0.04 2.71 2.60 2dibA12 ASP 102 HB3 0.26 0.14 0.08 -0.04 2.70 3.14 2dibA12 ASP 103 H 0.01 0.08 -0.30 -0.55 8.40 7.64 2dibA12 ASP 103 HA 0.01 -0.01 0.13 -0.75 4.63 4.01 2dibA12 ASP 103 HB2 0.04 0.26 -0.10 -0.04 2.71 2.87 2dibA12 ASP 103 HB3 0.02 0.00 0.16 -0.04 2.70 2.84 2dibA12 VAL 104 H 0.08 -0.03 -0.67 -0.55 8.24 7.07 2dibA12 VAL 104 HA 0.04 0.18 0.72 -0.75 4.13 4.31 2dibA12 VAL 104 HB 0.11 0.14 0.02 -0.04 2.12 2.35 2dibA12 VAL 104 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 2dibA12 VAL 104 HG23 0.06 0.03 -0.22 -0.04 0.95 0.77 2dibA12 PRO 105 HA 0.03 0.15 0.61 -0.51 4.44 4.72 2dibA12 PRO 105 HB2 -0.02 0.15 -0.00 -0.04 2.28 2.37 2dibA12 PRO 105 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 2dibA12 PRO 105 HG2 -0.00 0.04 0.03 -0.04 2.03 2.06 2dibA12 PRO 105 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 2dibA12 PRO 105 HD2 0.02 0.13 0.21 -0.04 3.68 4.00 2dibA12 PRO 105 HD3 0.01 0.12 0.05 -0.04 3.65 3.79 2dibA12 ILE 106 H 0.01 0.15 0.24 -0.55 8.25 8.10 2dibA12 ILE 106 HA 0.00 0.34 0.89 -0.75 4.18 4.66 2dibA12 ILE 106 HB 0.02 0.01 0.14 -0.04 1.89 2.02 2dibA12 ILE 106 HG12 0.06 0.05 0.07 -0.04 1.49 1.63 2dibA12 ILE 106 HG13 -0.04 -0.19 0.11 -0.04 1.21 1.05 2dibA12 ILE 106 HG23 0.05 0.04 0.04 -0.04 0.93 1.02 2dibA12 ILE 106 HD13 0.22 0.01 -0.09 -0.04 0.88 0.97 2dibA12 PRO 107 HA -0.05 0.14 0.43 -0.51 4.44 4.44 2dibA12 PRO 107 HB2 -0.03 0.04 0.15 -0.04 2.28 2.40 2dibA12 PRO 107 HB3 -0.02 -0.00 0.17 -0.04 2.02 2.12 2dibA12 PRO 107 HG2 -0.01 0.08 0.08 -0.04 2.03 2.14 2dibA12 PRO 107 HG3 -0.01 -0.00 0.27 -0.04 2.03 2.24 2dibA12 PRO 107 HD2 -0.00 0.12 0.37 -0.04 3.68 4.13 2dibA12 PRO 107 HD3 -0.01 0.13 0.28 -0.04 3.65 4.01 2dibA12 ASN 108 H -0.09 -0.12 -0.78 -0.55 8.53 6.99 2dibA12 ASN 108 HA -0.19 0.22 0.86 -0.75 4.76 4.90 2dibA12 ASN 108 HB2 -0.06 -0.07 -0.07 -0.04 2.88 2.63 2dibA12 ASN 108 HB3 -0.04 -0.00 0.08 -0.04 2.79 2.79 2dibA12 ASN 108 HD21 -0.00 0.07 -0.10 -0.04 7.03 6.95 2dibA12 ASN 108 HD22 0.03 0.04 -0.09 -0.04 7.74 7.67 2dibA12 SER 109 H -0.24 0.10 -0.05 -0.55 8.46 7.74 2dibA12 SER 109 HA -0.70 0.15 0.50 -0.75 4.49 3.68 2dibA12 SER 109 HB2 -0.11 0.01 0.24 -0.04 3.95 4.05 2dibA12 SER 109 HB3 -0.10 -0.01 0.18 -0.04 3.93 3.96 2dibA12 PRO 110 HA -0.11 -0.01 0.47 -0.51 4.44 4.27 2dibA12 PRO 110 HB2 -0.04 0.10 0.01 -0.04 2.28 2.31 2dibA12 PRO 110 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.95 2dibA12 PRO 110 HG2 -0.07 0.05 -0.02 -0.04 2.03 1.94 2dibA12 PRO 110 HG3 -0.05 0.00 0.04 -0.04 2.03 1.98 2dibA12 PRO 110 HD2 -0.10 0.13 0.27 -0.04 3.68 3.94 2dibA12 PRO 110 HD3 -0.07 0.04 0.19 -0.04 3.65 3.77 2dibA12 PHE 111 H 0.06 0.43 0.32 -0.55 8.34 8.60 2dibA12 PHE 111 HA -0.06 0.33 0.99 -0.75 4.62 5.13 2dibA12 PHE 111 HB2 -0.12 -0.06 0.14 -0.04 3.15 3.07 2dibA12 PHE 111 HB3 -0.11 0.03 0.06 -0.04 3.06 3.00 2dibA12 PHE 111 HD2 -0.10 -0.00 -0.00 -0.04 7.28 7.13 2dibA12 PHE 111 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.14 2dibA12 PHE 111 HZ -0.05 -0.05 -0.11 -0.04 7.32 7.07 2dibA12 LYS 112 H 0.18 0.26 0.15 -0.55 8.42 8.45 2dibA12 LYS 112 HA 0.02 0.30 0.98 -0.75 4.32 4.86 2dibA12 LYS 112 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 2dibA12 LYS 112 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 2dibA12 LYS 112 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.34 2dibA12 LYS 112 HG3 0.00 0.11 -0.30 -0.04 1.46 1.23 2dibA12 LYS 112 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.55 2dibA12 LYS 112 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2dibA12 LYS 112 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dibA12 LYS 112 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2dibA12 VAL 113 H -0.04 0.47 0.14 -0.55 8.24 8.27 2dibA12 VAL 113 HA -0.04 0.27 0.77 -0.75 4.13 4.38 2dibA12 VAL 113 HB -0.05 -0.11 0.16 -0.04 2.12 2.08 2dibA12 VAL 113 HG13 0.02 0.02 -0.23 -0.04 0.97 0.73 2dibA12 VAL 113 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 2dibA12 ALA 114 H -0.05 0.33 0.02 -0.55 8.40 8.15 2dibA12 ALA 114 HA -0.14 0.04 0.55 -0.75 4.34 4.04 2dibA12 ALA 114 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2dibA12 VAL 115 H -0.19 0.65 0.18 -0.55 8.24 8.34 2dibA12 VAL 115 HA 0.01 0.03 0.32 -0.75 4.13 3.74 2dibA12 VAL 115 HB 0.03 -0.28 0.17 -0.04 2.12 2.00 2dibA12 VAL 115 HG13 0.13 -0.02 -0.19 -0.04 0.97 0.85 2dibA12 VAL 115 HG23 -0.01 0.08 0.07 -0.04 0.95 1.05 2dibA12 THR 116 H 0.20 0.16 0.02 -0.55 8.28 8.11 2dibA12 THR 116 HA 0.06 0.16 0.83 -0.75 4.39 4.69 2dibA12 THR 116 HB 0.08 0.10 -0.14 -0.04 4.32 4.32 2dibA12 THR 116 HG23 0.26 0.00 -0.06 -0.04 1.22 1.39 2dibA12 GLU 117 H 0.03 0.17 0.08 -0.55 8.60 8.33 2dibA12 GLU 117 HA 0.01 -0.08 0.37 -0.75 4.29 3.83 2dibA12 GLU 117 HB2 -0.02 0.01 0.18 -0.04 2.09 2.23 2dibA12 GLU 117 HB3 -0.03 0.07 0.01 -0.04 1.99 1.99 2dibA12 GLU 117 HG2 0.02 -0.03 0.02 -0.04 2.34 2.32 2dibA12 GLU 117 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 2dibA12 GLY 118 H -0.11 -0.00 0.18 -0.55 8.43 7.95 2dibA12 GLY 118 HA2 -0.53 0.21 0.85 -0.51 4.01 4.03 2dibA12 GLY 118 HA3 -1.11 -0.03 0.41 -0.51 4.01 2.76 2dibA12 CYS 119 H -0.23 0.21 0.11 -0.55 8.50 8.03 2dibA12 CYS 119 HA -0.07 0.08 0.67 -0.75 4.58 4.50 2dibA12 CYS 119 HB2 -0.08 -0.04 -0.02 -0.04 2.97 2.79 2dibA12 CYS 119 HB3 -0.04 0.08 -0.03 -0.04 2.97 2.94 2dibA12 GLN 120 H -0.01 0.09 0.08 -0.55 8.47 8.08 2dibA12 GLN 120 HA 0.03 0.14 0.45 -0.75 4.36 4.23 2dibA12 GLN 120 HB2 0.01 -0.07 0.10 -0.04 2.15 2.15 2dibA12 GLN 120 HB3 0.01 -0.03 0.09 -0.04 2.02 2.04 2dibA12 GLN 120 HG2 0.02 0.26 -0.07 -0.04 2.40 2.57 2dibA12 GLN 120 HG3 0.03 -0.01 0.06 -0.04 2.39 2.43 2dibA12 GLN 120 HE21 0.02 0.06 0.01 -0.04 6.97 7.02 2dibA12 GLN 120 HE22 0.02 -0.05 0.00 -0.04 7.69 7.61 2dibA12 PRO 121 HA 0.03 0.05 0.42 -0.51 4.44 4.43 2dibA12 PRO 121 HB2 0.03 -0.03 -0.05 -0.04 2.28 2.19 2dibA12 PRO 121 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 2dibA12 PRO 121 HG2 0.04 -0.06 0.07 -0.04 2.03 2.04 2dibA12 PRO 121 HG3 0.05 0.30 0.16 -0.04 2.03 2.50 2dibA12 PRO 121 HD2 0.04 -0.00 0.23 -0.04 3.68 3.91 2dibA12 PRO 121 HD3 0.06 0.27 0.23 -0.04 3.65 4.16 2dibA12 SER 122 H 0.02 0.16 0.10 -0.55 8.46 8.20 2dibA12 SER 122 HA 0.01 0.14 0.93 -0.75 4.49 4.82 2dibA12 SER 122 HB2 0.01 0.05 -0.07 -0.04 3.95 3.90 2dibA12 SER 122 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 2dibA12 SER 123 H 0.01 0.13 0.07 -0.55 8.46 8.12 2dibA12 SER 123 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 2dibA12 SER 123 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2dibA12 SER 123 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 2dibA12 GLY 124 H 0.01 0.07 0.20 -0.55 8.43 8.16 2dibA12 GLY 124 HA2 0.01 0.21 0.91 -0.51 4.01 4.62 2dibA12 GLY 124 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 2dibA12 PRO 125 HA 0.00 0.05 0.43 -0.51 4.44 4.41 2dibA12 PRO 125 HB2 0.00 -0.00 -0.06 -0.04 2.28 2.18 2dibA12 PRO 125 HB3 0.00 0.04 0.08 -0.04 2.02 2.09 2dibA12 PRO 125 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2dibA12 PRO 125 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2dibA12 PRO 125 HD2 0.00 0.09 0.23 -0.04 3.68 3.97 2dibA12 PRO 125 HD3 0.00 0.17 0.19 -0.04 3.65 3.98 2dibA12 SER 126 H 0.00 0.17 0.11 -0.55 8.46 8.20 2dibA12 SER 126 HA 0.00 0.17 0.90 -0.75 4.49 4.81 2dibA12 SER 126 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2dibA12 SER 126 HB3 0.00 0.08 -0.08 -0.04 3.93 3.89 2dibA12 SER 127 H 0.00 0.22 -0.01 -0.55 8.46 8.12 2dibA12 SER 127 HA 0.00 0.14 0.76 -0.75 4.49 4.64 2dibA12 SER 127 HB2 0.00 0.01 0.16 -0.04 3.95 4.07 2dibA12 SER 127 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2dibA12 GLY 128 H -0.00 0.37 0.01 -0.55 8.43 8.26 2dibA12 GLY 128 HA2 -0.00 0.04 0.14 -0.51 4.01 3.68 2dibA12 GLY 128 HA3 -0.00 0.23 0.62 -0.51 4.01 4.35