============================================================================= 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 -8.017 12.526 22.639 -99.200 -91.000 PHE 9 1.000 -9.756 20.199 23.913 -99.200 -91.000 PHE 27 1.000 7.491 2.764 -9.117 -99.200 -91.000 PHE 37 1.000 3.790 -15.096 -3.800 -99.200 -91.000 PHE 44 1.000 5.291 0.551 -0.212 -99.200 -91.000 HIS 58 0.900 8.428 15.505 6.680 -99.200 -91.000 HIS 62 0.900 -0.753 0.824 11.628 -99.200 -91.000 PHE 74 1.000 11.509 -3.707 9.224 -99.200 -91.000 TYR 83 0.840 10.204 9.227 0.261 -99.200 -91.000 TYR 87 0.840 4.146 -5.317 3.371 -99.200 -91.000 PHE 90 1.000 2.312 -10.746 11.573 -99.200 -91.000 HIS 95 0.900 -2.278 -8.488 4.867 -99.200 -91.000 TYR 101 0.840 5.668 13.488 1.304 -99.200 -91.000 PHE 111 1.000 -2.004 2.442 -2.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dibA4 GLY 1 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.61 2dibA4 GLY 1 HA3 -0.00 -0.08 0.22 -0.51 4.01 3.64 2dibA4 SER 2 H -0.00 0.24 0.10 -0.55 8.46 8.25 2dibA4 SER 2 HA -0.00 0.10 0.58 -0.75 4.49 4.42 2dibA4 SER 2 HB2 -0.01 -0.13 0.05 -0.04 3.95 3.82 2dibA4 SER 2 HB3 -0.01 0.17 -0.14 -0.04 3.93 3.92 2dibA4 SER 3 H -0.00 0.13 0.13 -0.55 8.46 8.17 2dibA4 SER 3 HA -0.01 0.13 0.47 -0.75 4.49 4.33 2dibA4 SER 3 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.94 2dibA4 SER 3 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.88 2dibA4 GLY 4 H -0.01 -0.01 -0.04 -0.55 8.43 7.82 2dibA4 GLY 4 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 2dibA4 GLY 4 HA3 -0.02 0.12 0.34 -0.51 4.01 3.94 2dibA4 SER 5 H -0.02 0.15 0.06 -0.55 8.46 8.11 2dibA4 SER 5 HA -0.03 0.16 0.74 -0.75 4.49 4.60 2dibA4 SER 5 HB2 -0.01 -0.08 -0.06 -0.04 3.95 3.76 2dibA4 SER 5 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.84 2dibA4 SER 6 H -0.04 0.29 0.18 -0.55 8.46 8.34 2dibA4 SER 6 HA 0.00 0.15 0.64 -0.75 4.49 4.52 2dibA4 SER 6 HB2 -0.33 -0.06 0.08 -0.04 3.95 3.60 2dibA4 SER 6 HB3 -0.11 0.08 -0.20 -0.04 3.93 3.65 2dibA4 GLY 7 H 0.18 0.17 0.06 -0.55 8.43 8.30 2dibA4 GLY 7 HA2 0.00 0.23 0.91 -0.51 4.01 4.64 2dibA4 GLY 7 HA3 0.08 0.02 0.36 -0.51 4.01 3.96 2dibA4 HIS 8 H -0.17 0.26 -0.12 -0.55 8.41 7.83 2dibA4 HIS 8 HA -0.15 0.08 0.41 -0.75 4.63 4.21 2dibA4 HIS 8 HB2 0.11 -0.09 0.14 -0.04 3.26 3.39 2dibA4 HIS 8 HB3 0.02 0.17 0.07 -0.04 3.20 3.41 2dibA4 HIS 8 HD2 0.09 0.03 -0.08 -0.04 6.97 6.96 2dibA4 HIS 8 HE1 0.00 0.02 -0.02 -0.04 7.75 7.70 2dibA4 PHE 9 H 0.14 0.10 0.12 -0.55 8.34 8.15 2dibA4 PHE 9 HA -0.02 0.11 0.37 -0.75 4.62 4.33 2dibA4 PHE 9 HB2 0.05 0.01 0.11 -0.04 3.15 3.27 2dibA4 PHE 9 HB3 0.01 -0.03 0.09 -0.04 3.06 3.09 2dibA4 PHE 9 HD2 0.04 -0.00 0.08 -0.04 7.28 7.35 2dibA4 PHE 9 HE2 0.02 0.02 0.02 -0.04 7.38 7.40 2dibA4 PHE 9 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 2dibA4 PRO 10 HA -0.06 0.14 0.36 -0.51 4.44 4.37 2dibA4 PRO 10 HB2 0.00 0.05 0.02 -0.04 2.28 2.31 2dibA4 PRO 10 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2dibA4 PRO 10 HG2 0.06 -0.06 -0.02 -0.04 2.03 1.97 2dibA4 PRO 10 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2dibA4 PRO 10 HD2 0.19 0.03 0.20 -0.04 3.68 4.06 2dibA4 PRO 10 HD3 0.00 0.19 0.17 -0.04 3.65 3.96 2dibA4 ALA 11 H 0.13 -0.06 -0.92 -0.55 8.40 7.00 2dibA4 ALA 11 HA 0.05 -0.04 0.22 -0.75 4.34 3.82 2dibA4 ALA 11 HB3 0.05 0.04 -0.05 -0.04 1.41 1.41 2dibA4 ARG 12 H 0.04 0.02 -0.27 -0.55 8.46 7.69 2dibA4 ARG 12 HA 0.01 0.28 0.71 -0.75 4.34 4.59 2dibA4 ARG 12 HB2 0.02 -0.08 0.01 -0.04 1.90 1.81 2dibA4 ARG 12 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 2dibA4 ARG 12 HG2 0.00 0.04 -0.02 -0.04 1.67 1.65 2dibA4 ARG 12 HG3 0.01 0.14 -0.22 -0.04 1.67 1.55 2dibA4 ARG 12 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2dibA4 ARG 12 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2dibA4 VAL 13 H 0.00 0.22 -0.57 -0.55 8.24 7.34 2dibA4 VAL 13 HA -0.01 0.13 0.87 -0.75 4.13 4.37 2dibA4 VAL 13 HB -0.02 0.01 -0.03 -0.04 2.12 2.03 2dibA4 VAL 13 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.81 2dibA4 VAL 13 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 2dibA4 LYS 14 H -0.01 0.11 0.09 -0.55 8.42 8.06 2dibA4 LYS 14 HA -0.00 0.04 0.35 -0.75 4.32 3.95 2dibA4 LYS 14 HB2 -0.00 0.01 0.10 -0.04 1.87 1.93 2dibA4 LYS 14 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 2dibA4 LYS 14 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.31 2dibA4 LYS 14 HG3 -0.00 0.05 -0.38 -0.04 1.46 1.09 2dibA4 LYS 14 HD2 -0.00 0.05 -0.05 -0.04 1.69 1.65 2dibA4 LYS 14 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2dibA4 LYS 14 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2dibA4 LYS 14 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2dibA4 VAL 15 H -0.00 0.15 0.22 -0.55 8.24 8.06 2dibA4 VAL 15 HA -0.00 0.11 0.91 -0.75 4.13 4.40 2dibA4 VAL 15 HB -0.00 0.06 0.02 -0.04 2.12 2.16 2dibA4 VAL 15 HG13 -0.00 -0.01 0.08 -0.04 0.97 0.99 2dibA4 VAL 15 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 2dibA4 GLU 16 H -0.00 0.16 0.13 -0.55 8.60 8.34 2dibA4 GLU 16 HA 0.00 0.23 0.91 -0.75 4.29 4.67 2dibA4 GLU 16 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 2dibA4 GLU 16 HB3 0.00 0.09 -0.04 -0.04 1.99 2.00 2dibA4 GLU 16 HG2 -0.00 0.06 -0.10 -0.04 2.34 2.26 2dibA4 GLU 16 HG3 -0.00 -0.03 -0.17 -0.04 2.34 2.10 2dibA4 PRO 17 HA 0.02 0.06 0.47 -0.51 4.44 4.48 2dibA4 PRO 17 HB2 0.01 0.13 0.07 -0.04 2.28 2.45 2dibA4 PRO 17 HB3 0.01 0.06 0.12 -0.04 2.02 2.18 2dibA4 PRO 17 HG2 0.00 -0.00 0.15 -0.04 2.03 2.14 2dibA4 PRO 17 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 2dibA4 PRO 17 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 2dibA4 PRO 17 HD3 0.00 0.22 0.23 -0.04 3.65 4.06 2dibA4 ALA 18 H 0.03 0.21 0.18 -0.55 8.40 8.27 2dibA4 ALA 18 HA 0.02 0.17 0.71 -0.75 4.34 4.49 2dibA4 ALA 18 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2dibA4 VAL 19 H 0.02 0.18 -0.36 -0.55 8.24 7.54 2dibA4 VAL 19 HA 0.01 0.13 0.68 -0.75 4.13 4.20 2dibA4 VAL 19 HB 0.08 0.07 -0.20 -0.04 2.12 2.04 2dibA4 VAL 19 HG13 0.06 0.03 -0.15 -0.04 0.97 0.87 2dibA4 VAL 19 HG23 -0.03 -0.05 0.02 -0.04 0.95 0.85 2dibA4 ASP 20 H -0.03 0.12 0.08 -0.55 8.40 8.02 2dibA4 ASP 20 HA -0.01 0.19 0.47 -0.75 4.63 4.52 2dibA4 ASP 20 HB2 -0.05 -0.08 0.16 -0.04 2.71 2.70 2dibA4 ASP 20 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.57 2dibA4 THR 21 H -0.10 0.04 0.03 -0.55 8.28 7.70 2dibA4 THR 21 HA -0.11 -0.11 0.31 -0.75 4.39 3.72 2dibA4 THR 21 HB -0.01 0.04 0.15 -0.04 4.32 4.46 2dibA4 THR 21 HG23 -0.12 0.00 -0.02 -0.04 1.22 1.04 2dibA4 SER 22 H -0.03 -0.08 -0.20 -0.55 8.46 7.60 2dibA4 SER 22 HA -0.01 0.29 0.94 -0.75 4.49 4.96 2dibA4 SER 22 HB2 -0.01 0.21 -0.12 -0.04 3.95 3.99 2dibA4 SER 22 HB3 -0.01 -0.07 -0.05 -0.04 3.93 3.75 2dibA4 ARG 23 H -0.02 -0.11 0.04 -0.55 8.46 7.82 2dibA4 ARG 23 HA 0.02 0.31 0.81 -0.75 4.34 4.73 2dibA4 ARG 23 HB2 -0.00 -0.10 0.06 -0.04 1.90 1.81 2dibA4 ARG 23 HB3 0.01 0.03 0.18 -0.04 1.80 1.98 2dibA4 ARG 23 HG2 0.01 0.11 -0.02 -0.04 1.67 1.72 2dibA4 ARG 23 HG3 -0.00 -0.06 -0.38 -0.04 1.67 1.19 2dibA4 ARG 23 HD2 -0.00 -0.06 -0.01 -0.04 3.22 3.10 2dibA4 ARG 23 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2dibA4 ILE 24 H 0.01 0.08 -0.17 -0.55 8.25 7.62 2dibA4 ILE 24 HA 0.05 0.17 0.66 -0.75 4.18 4.31 2dibA4 ILE 24 HB 0.04 0.02 0.04 -0.04 1.89 1.96 2dibA4 ILE 24 HG12 -0.05 0.03 -0.00 -0.04 1.49 1.43 2dibA4 ILE 24 HG13 -0.06 -0.20 -0.02 -0.04 1.21 0.90 2dibA4 ILE 24 HG23 0.10 0.02 -0.20 -0.04 0.93 0.81 2dibA4 ILE 24 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 2dibA4 LYS 25 H 0.10 0.29 0.32 -0.55 8.42 8.57 2dibA4 LYS 25 HA 0.12 0.22 0.90 -0.75 4.32 4.80 2dibA4 LYS 25 HB2 0.17 -0.02 0.13 -0.04 1.87 2.10 2dibA4 LYS 25 HB3 0.21 -0.01 -0.02 -0.04 1.79 1.93 2dibA4 LYS 25 HG2 0.10 0.03 -0.04 -0.04 1.46 1.50 2dibA4 LYS 25 HG3 0.08 0.03 -0.35 -0.04 1.46 1.18 2dibA4 LYS 25 HD2 0.09 0.00 -0.01 -0.04 1.69 1.73 2dibA4 LYS 25 HD3 0.09 -0.03 -0.03 -0.04 1.68 1.67 2dibA4 LYS 25 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 2dibA4 LYS 25 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 2dibA4 VAL 26 H 0.11 0.27 0.13 -0.55 8.24 8.20 2dibA4 VAL 26 HA -0.16 0.27 1.04 -0.75 4.13 4.53 2dibA4 VAL 26 HB -0.20 -0.04 -0.11 -0.04 2.12 1.73 2dibA4 VAL 26 HG13 0.05 0.04 -0.33 -0.04 0.97 0.69 2dibA4 VAL 26 HG23 -0.35 0.01 -0.02 -0.04 0.95 0.55 2dibA4 PHE 27 H -0.74 0.47 0.29 -0.55 8.34 7.81 2dibA4 PHE 27 HA -0.01 0.22 0.99 -0.75 4.62 5.07 2dibA4 PHE 27 HB2 0.02 -0.01 0.03 -0.04 3.15 3.15 2dibA4 PHE 27 HB3 0.02 0.06 -0.02 -0.04 3.06 3.08 2dibA4 PHE 27 HD2 0.03 -0.02 -0.14 -0.04 7.28 7.11 2dibA4 PHE 27 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 2dibA4 PHE 27 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.20 2dibA4 GLY 28 H 0.11 0.22 0.17 -0.55 8.43 8.39 2dibA4 GLY 28 HA2 0.10 0.11 0.42 -0.51 4.01 4.12 2dibA4 GLY 28 HA3 0.09 0.19 0.98 -0.51 4.01 4.76 2dibA4 PRO 29 HA -0.05 -0.03 0.61 -0.51 4.44 4.46 2dibA4 PRO 29 HB2 -0.12 0.07 -0.02 -0.04 2.28 2.17 2dibA4 PRO 29 HB3 -0.07 0.01 0.23 -0.04 2.02 2.15 2dibA4 PRO 29 HG2 -0.05 0.05 0.23 -0.04 2.03 2.22 2dibA4 PRO 29 HG3 -0.04 0.15 0.18 -0.04 2.03 2.28 2dibA4 PRO 29 HD2 0.03 0.36 0.41 -0.04 3.68 4.44 2dibA4 PRO 29 HD3 0.02 0.17 0.27 -0.04 3.65 4.06 2dibA4 GLY 30 H 0.02 0.40 -0.18 -0.55 8.43 8.14 2dibA4 GLY 30 HA2 -0.04 0.13 0.14 -0.51 4.01 3.72 2dibA4 GLY 30 HA3 0.20 0.03 -0.12 -0.51 4.01 3.61 2dibA4 ILE 31 H -0.04 -0.05 -1.00 -0.55 8.25 6.61 2dibA4 ILE 31 HA -0.33 0.21 0.71 -0.75 4.18 4.02 2dibA4 ILE 31 HB -0.76 -0.11 -0.31 -0.04 1.89 0.67 2dibA4 ILE 31 HG12 -1.22 -0.02 -0.15 -0.04 1.49 0.07 2dibA4 ILE 31 HG13 -1.01 0.08 -0.03 -0.04 1.21 0.21 2dibA4 ILE 31 HG23 -0.23 0.06 -0.32 -0.04 0.93 0.40 2dibA4 ILE 31 HD13 -1.14 -0.01 -0.10 -0.04 0.88 -0.41 2dibA4 GLU 32 H -0.08 -0.03 0.00 -0.55 8.60 7.95 2dibA4 GLU 32 HA -0.06 0.20 0.72 -0.75 4.29 4.40 2dibA4 GLU 32 HB2 -0.03 -0.23 0.19 -0.04 2.09 1.98 2dibA4 GLU 32 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 2dibA4 GLU 32 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 2dibA4 GLU 32 HG3 0.01 -0.18 0.02 -0.04 2.34 2.15 2dibA4 GLY 33 H -0.06 0.01 0.28 -0.55 8.43 8.11 2dibA4 GLY 33 HA2 -0.08 0.01 0.15 -0.51 4.01 3.58 2dibA4 GLY 33 HA3 -0.06 0.28 0.88 -0.51 4.01 4.61 2dibA4 LYS 34 H -0.11 -0.12 0.21 -0.55 8.42 7.84 2dibA4 LYS 34 HA -0.08 0.31 0.77 -0.75 4.32 4.56 2dibA4 LYS 34 HB2 -0.09 -0.15 0.21 -0.04 1.87 1.80 2dibA4 LYS 34 HB3 -0.03 0.11 0.07 -0.04 1.79 1.89 2dibA4 LYS 34 HG2 -0.04 0.07 -0.14 -0.04 1.46 1.32 2dibA4 LYS 34 HG3 -0.04 -0.16 0.08 -0.04 1.46 1.30 2dibA4 LYS 34 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2dibA4 LYS 34 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.70 2dibA4 LYS 34 HE2 -0.00 0.08 -0.06 -0.04 2.99 2.96 2dibA4 LYS 34 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.85 2dibA4 ASP 35 H -0.22 0.02 0.11 -0.55 8.40 7.76 2dibA4 ASP 35 HA -1.32 0.26 0.79 -0.75 4.63 3.60 2dibA4 ASP 35 HB2 -0.14 -0.05 0.15 -0.04 2.71 2.63 2dibA4 ASP 35 HB3 -0.08 0.08 0.20 -0.04 2.70 2.85 2dibA4 VAL 36 H -0.52 0.17 -0.77 -0.55 8.24 6.57 2dibA4 VAL 36 HA -0.22 0.19 0.49 -0.75 4.13 3.83 2dibA4 VAL 36 HB -0.11 0.04 -0.16 -0.04 2.12 1.85 2dibA4 VAL 36 HG13 0.05 0.04 0.00 -0.04 0.97 1.02 2dibA4 VAL 36 HG23 -0.12 -0.09 -0.27 -0.04 0.95 0.43 2dibA4 PHE 37 H -0.93 -0.02 -0.74 -0.55 8.34 6.09 2dibA4 PHE 37 HA 0.02 0.02 0.34 -0.75 4.62 4.25 2dibA4 PHE 37 HB2 0.01 0.09 -0.03 -0.04 3.15 3.18 2dibA4 PHE 37 HB3 0.01 -0.10 0.22 -0.04 3.06 3.16 2dibA4 PHE 37 HD2 0.00 0.17 0.03 -0.04 7.28 7.44 2dibA4 PHE 37 HE2 -0.00 0.01 0.03 -0.04 7.38 7.38 2dibA4 PHE 37 HZ 0.00 -0.03 0.02 -0.04 7.32 7.27 2dibA4 ARG 38 H 0.18 0.01 0.07 -0.55 8.46 8.17 2dibA4 ARG 38 HA 0.11 0.13 0.35 -0.75 4.34 4.17 2dibA4 ARG 38 HB2 0.11 -0.09 -0.08 -0.04 1.90 1.80 2dibA4 ARG 38 HB3 0.10 0.04 -0.04 -0.04 1.80 1.85 2dibA4 ARG 38 HG2 0.11 0.10 -0.16 -0.04 1.67 1.67 2dibA4 ARG 38 HG3 0.10 -0.16 -0.43 -0.04 1.67 1.14 2dibA4 ARG 38 HD2 0.09 -0.21 -0.11 -0.04 3.22 2.94 2dibA4 ARG 38 HD3 0.08 0.05 -0.13 -0.04 3.22 3.18 2dibA4 GLU 39 H 0.10 0.72 0.31 -0.55 8.60 9.18 2dibA4 GLU 39 HA 0.09 -0.02 0.24 -0.75 4.29 3.85 2dibA4 GLU 39 HB2 0.07 0.26 -0.12 -0.04 2.09 2.26 2dibA4 GLU 39 HB3 0.06 -0.06 0.22 -0.04 1.99 2.17 2dibA4 GLU 39 HG2 0.11 -0.07 -0.09 -0.04 2.34 2.25 2dibA4 GLU 39 HG3 0.07 0.00 -0.06 -0.04 2.34 2.31 2dibA4 ALA 40 H 0.06 0.25 -0.18 -0.55 8.40 7.98 2dibA4 ALA 40 HA 0.05 0.11 0.85 -0.75 4.34 4.59 2dibA4 ALA 40 HB3 0.10 -0.01 -0.18 -0.04 1.41 1.29 2dibA4 THR 41 H -0.01 0.13 0.07 -0.55 8.28 7.93 2dibA4 THR 41 HA -0.09 0.13 0.59 -0.75 4.39 4.27 2dibA4 THR 41 HB -0.04 -0.02 0.18 -0.04 4.32 4.40 2dibA4 THR 41 HG23 -0.08 0.00 -0.14 -0.04 1.22 0.95 2dibA4 THR 42 H -0.25 0.57 0.33 -0.55 8.28 8.38 2dibA4 THR 42 HA -0.14 0.12 0.96 -0.75 4.39 4.57 2dibA4 THR 42 HB -0.23 0.16 -0.16 -0.04 4.32 4.05 2dibA4 THR 42 HG23 -0.76 0.05 0.04 -0.04 1.22 0.51 2dibA4 ASP 43 H -0.08 0.18 0.25 -0.55 8.40 8.20 2dibA4 ASP 43 HA -0.04 0.27 0.94 -0.75 4.63 5.06 2dibA4 ASP 43 HB2 -0.14 0.10 -0.14 -0.04 2.71 2.49 2dibA4 ASP 43 HB3 -0.09 -0.04 -0.16 -0.04 2.70 2.36 2dibA4 PHE 44 H -0.41 0.53 0.31 -0.55 8.34 8.21 2dibA4 PHE 44 HA -0.08 0.17 1.00 -0.75 4.62 4.96 2dibA4 PHE 44 HB2 -0.16 0.08 -0.10 -0.04 3.15 2.92 2dibA4 PHE 44 HB3 -0.08 -0.20 -0.34 -0.04 3.06 2.39 2dibA4 PHE 44 HD2 -0.03 -0.02 -0.34 -0.04 7.28 6.85 2dibA4 PHE 44 HE2 0.07 0.01 -0.23 -0.04 7.38 7.19 2dibA4 PHE 44 HZ 0.03 -0.02 -0.22 -0.04 7.32 7.07 2dibA4 THR 45 H -0.12 0.51 0.30 -0.55 8.28 8.43 2dibA4 THR 45 HA -0.16 0.41 1.21 -0.75 4.39 5.09 2dibA4 THR 45 HB -0.69 -0.02 0.15 -0.04 4.32 3.73 2dibA4 THR 45 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.04 2dibA4 VAL 46 H -0.00 0.69 0.37 -0.55 8.24 8.75 2dibA4 VAL 46 HA -0.02 0.28 1.01 -0.75 4.13 4.65 2dibA4 VAL 46 HB 0.33 -0.14 0.15 -0.04 2.12 2.42 2dibA4 VAL 46 HG13 0.19 0.03 -0.24 -0.04 0.97 0.91 2dibA4 VAL 46 HG23 0.27 -0.00 -0.21 -0.04 0.95 0.96 2dibA4 ASP 47 H 0.05 0.60 0.33 -0.55 8.40 8.83 2dibA4 ASP 47 HA 0.11 0.08 0.80 -0.75 4.63 4.87 2dibA4 ASP 47 HB2 0.38 0.01 0.07 -0.04 2.71 3.13 2dibA4 ASP 47 HB3 0.19 -0.03 0.15 -0.04 2.70 2.98 2dibA4 SER 48 H 0.09 0.39 0.23 -0.55 8.46 8.62 2dibA4 SER 48 HA 0.06 0.08 0.92 -0.75 4.49 4.80 2dibA4 SER 48 HB2 0.12 -0.18 -0.04 -0.04 3.95 3.81 2dibA4 SER 48 HB3 0.21 0.01 -0.14 -0.04 3.93 3.97 2dibA4 ARG 49 H 0.02 0.10 0.14 -0.55 8.46 8.16 2dibA4 ARG 49 HA 0.02 0.36 1.07 -0.75 4.34 5.03 2dibA4 ARG 49 HB2 0.02 -0.04 0.16 -0.04 1.90 2.00 2dibA4 ARG 49 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 2dibA4 ARG 49 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 2dibA4 ARG 49 HG3 0.03 0.02 -0.12 -0.04 1.67 1.55 2dibA4 ARG 49 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.16 2dibA4 ARG 49 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 2dibA4 PRO 50 HA -0.00 0.17 0.39 -0.51 4.44 4.48 2dibA4 PRO 50 HB2 -0.02 0.02 0.10 -0.04 2.28 2.34 2dibA4 PRO 50 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 2dibA4 PRO 50 HG2 -0.04 -0.06 0.01 -0.04 2.03 1.90 2dibA4 PRO 50 HG3 -0.01 0.09 0.07 -0.04 2.03 2.15 2dibA4 PRO 50 HD2 -0.00 -0.17 0.27 -0.04 3.68 3.73 2dibA4 PRO 50 HD3 0.00 0.21 0.19 -0.04 3.65 4.02 2dibA4 LEU 51 H -0.02 -0.09 -0.87 -0.55 8.37 6.84 2dibA4 LEU 51 HA -0.06 0.21 0.84 -0.75 4.35 4.59 2dibA4 LEU 51 HB2 -0.10 -0.02 -0.06 -0.04 1.64 1.42 2dibA4 LEU 51 HB3 -0.56 0.04 -0.03 -0.04 1.64 1.05 2dibA4 LEU 51 HG -0.13 -0.09 -0.05 -0.04 1.64 1.32 2dibA4 LEU 51 HD13 -0.54 0.01 -0.03 -0.04 0.93 0.33 2dibA4 LEU 51 HD23 -0.18 0.05 -0.17 -0.04 0.89 0.54 2dibA4 THR 52 H 0.06 0.08 -0.18 -0.55 8.28 7.69 2dibA4 THR 52 HA 0.08 0.19 0.68 -0.75 4.39 4.58 2dibA4 THR 52 HB 0.31 0.00 -0.32 -0.04 4.32 4.27 2dibA4 THR 52 HG23 0.09 -0.05 -0.17 -0.04 1.22 1.05 2dibA4 GLN 53 H 0.03 -0.03 0.11 -0.55 8.47 8.03 2dibA4 GLN 53 HA 0.01 0.30 0.99 -0.75 4.36 4.90 2dibA4 GLN 53 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 2dibA4 GLN 53 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 2dibA4 GLN 53 HG2 0.02 -0.10 -0.46 -0.04 2.40 1.81 2dibA4 GLN 53 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 2dibA4 GLN 53 HE21 0.02 0.15 -0.22 -0.04 6.97 6.87 2dibA4 GLN 53 HE22 0.01 -0.17 0.01 -0.04 7.69 7.50 2dibA4 VAL 54 H 0.00 -0.04 0.05 -0.55 8.24 7.71 2dibA4 VAL 54 HA -0.03 0.33 0.49 -0.75 4.13 4.17 2dibA4 VAL 54 HB -0.01 0.13 0.16 -0.04 2.12 2.36 2dibA4 VAL 54 HG13 -0.00 0.01 -0.24 -0.04 0.97 0.70 2dibA4 VAL 54 HG23 0.00 0.02 0.01 -0.04 0.95 0.95 2dibA4 GLY 55 H -0.07 0.11 -0.42 -0.55 8.43 7.51 2dibA4 GLY 55 HA2 -0.29 0.03 0.20 -0.51 4.01 3.44 2dibA4 GLY 55 HA3 -0.13 -0.05 0.34 -0.51 4.01 3.65 2dibA4 GLY 56 H 0.15 0.16 0.14 -0.55 8.43 8.33 2dibA4 GLY 56 HA2 0.10 0.24 0.50 -0.51 4.01 4.33 2dibA4 GLY 56 HA3 0.16 0.03 0.28 -0.51 4.01 3.97 2dibA4 ASP 57 H 0.16 0.24 0.07 -0.55 8.40 8.31 2dibA4 ASP 57 HA 0.08 0.20 0.93 -0.75 4.63 5.09 2dibA4 ASP 57 HB2 0.07 0.03 0.13 -0.04 2.71 2.90 2dibA4 ASP 57 HB3 0.02 0.06 0.22 -0.04 2.70 2.95 2dibA4 HIS 58 H 0.03 0.09 -0.25 -0.55 8.41 7.74 2dibA4 HIS 58 HA -0.18 0.28 0.83 -0.75 4.63 4.81 2dibA4 HIS 58 HB2 -0.38 -0.03 0.01 -0.04 3.26 2.83 2dibA4 HIS 58 HB3 -0.58 -0.06 0.19 -0.04 3.20 2.71 2dibA4 HIS 58 HD2 -0.05 -0.16 -0.27 -0.04 6.97 6.44 2dibA4 HIS 58 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.74 2dibA4 ILE 59 H -0.18 0.13 -0.37 -0.55 8.25 7.28 2dibA4 ILE 59 HA -0.27 0.24 0.93 -0.75 4.18 4.33 2dibA4 ILE 59 HB -0.29 -0.02 -0.01 -0.04 1.89 1.53 2dibA4 ILE 59 HG12 -1.15 -0.14 -0.31 -0.04 1.49 -0.15 2dibA4 ILE 59 HG13 -1.85 -0.02 -0.16 -0.04 1.21 -0.86 2dibA4 ILE 59 HG23 -0.11 0.01 -0.26 -0.04 0.93 0.53 2dibA4 ILE 59 HD13 -0.39 0.04 -0.19 -0.04 0.88 0.30 2dibA4 LYS 60 H -0.07 0.34 0.17 -0.55 8.42 8.31 2dibA4 LYS 60 HA -0.03 0.14 0.87 -0.75 4.32 4.55 2dibA4 LYS 60 HB2 -0.06 0.04 -0.14 -0.04 1.87 1.67 2dibA4 LYS 60 HB3 -0.04 0.02 0.05 -0.04 1.79 1.77 2dibA4 LYS 60 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.29 2dibA4 LYS 60 HG3 0.01 0.06 -0.36 -0.04 1.46 1.13 2dibA4 LYS 60 HD2 -0.02 -0.05 0.11 -0.04 1.69 1.68 2dibA4 LYS 60 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 2dibA4 LYS 60 HE2 0.04 0.10 -0.06 -0.04 2.99 3.03 2dibA4 LYS 60 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2dibA4 ALA 61 H 0.02 0.22 0.13 -0.55 8.40 8.22 2dibA4 ALA 61 HA 0.08 0.33 0.91 -0.75 4.34 4.91 2dibA4 ALA 61 HB3 0.13 -0.02 -0.17 -0.04 1.41 1.31 2dibA4 HIS 62 H 0.09 0.28 0.09 -0.55 8.41 8.33 2dibA4 HIS 62 HA -0.04 0.13 0.87 -0.75 4.63 4.84 2dibA4 HIS 62 HB2 -0.02 0.01 -0.13 -0.04 3.26 3.08 2dibA4 HIS 62 HB3 -0.02 -0.00 0.15 -0.04 3.20 3.29 2dibA4 HIS 62 HD2 -0.03 -0.03 -0.35 -0.04 6.97 6.52 2dibA4 HIS 62 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2dibA4 ILE 63 H -0.28 0.20 0.09 -0.55 8.25 7.71 2dibA4 ILE 63 HA -0.10 0.14 0.52 -0.75 4.18 3.98 2dibA4 ILE 63 HB -0.31 -0.00 0.07 -0.04 1.89 1.61 2dibA4 ILE 63 HG12 -0.54 0.04 -0.14 -0.04 1.49 0.81 2dibA4 ILE 63 HG13 -0.29 -0.10 -0.18 -0.04 1.21 0.60 2dibA4 ILE 63 HG23 -0.29 -0.00 -0.20 -0.04 0.93 0.41 2dibA4 ILE 63 HD13 -0.86 0.04 -0.21 -0.04 0.88 -0.19 2dibA4 ALA 64 H -0.03 0.09 0.04 -0.55 8.40 7.95 2dibA4 ALA 64 HA -0.03 0.25 0.98 -0.75 4.34 4.78 2dibA4 ALA 64 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 2dibA4 ASN 65 H -0.11 0.42 0.10 -0.55 8.53 8.39 2dibA4 ASN 65 HA -0.04 0.16 0.48 -0.75 4.76 4.61 2dibA4 ASN 65 HB2 -0.12 0.01 -0.02 -0.04 2.88 2.71 2dibA4 ASN 65 HB3 -0.11 -0.05 -0.01 -0.04 2.79 2.58 2dibA4 ASN 65 HD21 -0.50 -0.00 -0.24 -0.04 7.03 6.24 2dibA4 ASN 65 HD22 -1.10 -0.07 -0.12 -0.04 7.74 6.40 2dibA4 PRO 66 HA 0.05 0.18 0.41 -0.51 4.44 4.56 2dibA4 PRO 66 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 2dibA4 PRO 66 HB3 0.06 0.12 0.14 -0.04 2.02 2.29 2dibA4 PRO 66 HG2 0.08 0.02 -0.10 -0.04 2.03 1.99 2dibA4 PRO 66 HG3 0.10 -0.05 -0.03 -0.04 2.03 2.01 2dibA4 PRO 66 HD2 0.10 -0.00 0.05 -0.04 3.68 3.79 2dibA4 PRO 66 HD3 0.37 0.27 -0.10 -0.04 3.65 4.15 2dibA4 SER 67 H 0.03 -0.04 -0.50 -0.55 8.46 7.41 2dibA4 SER 67 HA 0.04 0.20 0.59 -0.75 4.49 4.57 2dibA4 SER 67 HB2 0.07 -0.04 -0.00 -0.04 3.95 3.93 2dibA4 SER 67 HB3 0.08 -0.09 -0.09 -0.04 3.93 3.79 2dibA4 GLY 68 H 0.03 0.20 -0.29 -0.55 8.43 7.82 2dibA4 GLY 68 HA2 0.03 0.09 0.26 -0.51 4.01 3.89 2dibA4 GLY 68 HA3 0.04 0.21 0.84 -0.51 4.01 4.58 2dibA4 ALA 69 H 0.07 -0.10 -0.15 -0.55 8.40 7.66 2dibA4 ALA 69 HA 0.08 0.22 0.58 -0.75 4.34 4.46 2dibA4 ALA 69 HB3 0.25 -0.00 0.00 -0.04 1.41 1.62 2dibA4 SER 70 H 0.14 0.21 0.12 -0.55 8.46 8.38 2dibA4 SER 70 HA -0.12 0.10 0.83 -0.75 4.49 4.54 2dibA4 SER 70 HB2 -0.29 0.06 0.01 -0.04 3.95 3.69 2dibA4 SER 70 HB3 -0.07 0.12 -0.05 -0.04 3.93 3.89 2dibA4 THR 71 H -0.24 0.12 -0.02 -0.55 8.28 7.59 2dibA4 THR 71 HA 0.13 0.08 0.58 -0.75 4.39 4.42 2dibA4 THR 71 HB -0.26 -0.03 -0.04 -0.04 4.32 3.94 2dibA4 THR 71 HG23 0.12 0.01 -0.31 -0.04 1.22 1.01 2dibA4 GLU 72 H 0.18 0.13 0.19 -0.55 8.60 8.54 2dibA4 GLU 72 HA -0.07 0.06 0.49 -0.75 4.29 4.01 2dibA4 GLU 72 HB2 0.07 0.02 0.17 -0.04 2.09 2.31 2dibA4 GLU 72 HB3 0.24 -0.03 0.13 -0.04 1.99 2.29 2dibA4 GLU 72 HG2 -0.74 0.07 -0.12 -0.04 2.34 1.51 2dibA4 GLU 72 HG3 -0.22 -0.00 0.09 -0.04 2.34 2.17 2dibA4 CYS 73 H -0.15 0.15 0.25 -0.55 8.50 8.21 2dibA4 CYS 73 HA 0.21 0.20 0.81 -0.75 4.58 5.05 2dibA4 CYS 73 HB2 0.07 -0.08 -0.08 -0.04 2.97 2.84 2dibA4 CYS 73 HB3 -0.02 0.00 -0.08 -0.04 2.97 2.83 2dibA4 PHE 74 H 0.31 0.39 0.17 -0.55 8.34 8.65 2dibA4 PHE 74 HA 0.01 0.17 1.01 -0.75 4.62 5.05 2dibA4 PHE 74 HB2 0.01 0.04 0.26 -0.04 3.15 3.42 2dibA4 PHE 74 HB3 0.00 0.01 0.05 -0.04 3.06 3.08 2dibA4 PHE 74 HD2 0.04 0.12 -0.02 -0.04 7.28 7.37 2dibA4 PHE 74 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 2dibA4 PHE 74 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 2dibA4 VAL 75 H 0.02 0.20 0.10 -0.55 8.24 8.01 2dibA4 VAL 75 HA -0.00 0.06 0.62 -0.75 4.13 4.05 2dibA4 VAL 75 HB 0.01 0.04 0.12 -0.04 2.12 2.26 2dibA4 VAL 75 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.80 2dibA4 VAL 75 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 2dibA4 THR 76 H 0.01 0.43 0.24 -0.55 8.28 8.41 2dibA4 THR 76 HA 0.04 0.15 0.96 -0.75 4.39 4.78 2dibA4 THR 76 HB -0.01 0.04 0.23 -0.04 4.32 4.55 2dibA4 THR 76 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.04 2dibA4 ASP 77 H 0.05 0.24 0.15 -0.55 8.40 8.29 2dibA4 ASP 77 HA -0.01 0.07 0.88 -0.75 4.63 4.82 2dibA4 ASP 77 HB2 -0.02 -0.17 0.13 -0.04 2.71 2.61 2dibA4 ASP 77 HB3 0.16 0.15 0.20 -0.04 2.70 3.16 2dibA4 ASN 78 H -0.11 0.35 0.31 -0.55 8.53 8.54 2dibA4 ASN 78 HA -0.03 0.23 0.58 -0.75 4.76 4.78 2dibA4 ASN 78 HB2 -0.07 -0.13 0.12 -0.04 2.88 2.76 2dibA4 ASN 78 HB3 -0.03 0.07 0.15 -0.04 2.79 2.94 2dibA4 ASN 78 HD21 -0.06 -0.03 -0.13 -0.04 7.03 6.77 2dibA4 ASN 78 HD22 -0.03 0.04 -0.11 -0.04 7.74 7.60 2dibA4 ALA 79 H -0.07 -0.02 -0.54 -0.55 8.40 7.23 2dibA4 ALA 79 HA -0.05 0.18 0.09 -0.75 4.34 3.81 2dibA4 ALA 79 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.33 2dibA4 ASP 80 H -0.09 -0.27 -0.65 -0.55 8.40 6.84 2dibA4 ASP 80 HA -0.03 0.31 0.95 -0.75 4.63 5.11 2dibA4 ASP 80 HB2 -0.03 0.20 -0.05 -0.04 2.71 2.79 2dibA4 ASP 80 HB3 -0.04 -0.18 -0.01 -0.04 2.70 2.42 2dibA4 GLY 81 H -0.14 -0.17 0.06 -0.55 8.43 7.63 2dibA4 GLY 81 HA2 -0.09 -0.25 0.04 -0.51 4.01 3.20 2dibA4 GLY 81 HA3 -0.04 0.37 0.63 -0.51 4.01 4.45 2dibA4 THR 82 H -0.16 -0.09 0.17 -0.55 8.28 7.66 2dibA4 THR 82 HA -0.11 0.37 1.12 -0.75 4.39 5.02 2dibA4 THR 82 HB -0.00 0.05 0.07 -0.04 4.32 4.39 2dibA4 THR 82 HG23 0.06 0.00 -0.19 -0.04 1.22 1.06 2dibA4 TYR 83 H 0.09 0.51 0.38 -0.55 8.29 8.73 2dibA4 TYR 83 HA -0.02 0.15 1.06 -0.75 4.56 5.00 2dibA4 TYR 83 HB2 0.01 -0.02 0.04 -0.04 3.06 3.04 2dibA4 TYR 83 HB3 -0.02 0.02 -0.05 -0.04 2.98 2.89 2dibA4 TYR 83 HD2 0.05 0.09 -0.06 -0.04 7.15 7.19 2dibA4 TYR 83 HE2 0.12 0.07 -0.13 -0.04 6.85 6.88 2dibA4 GLN 84 H 0.02 0.62 0.28 -0.55 8.47 8.85 2dibA4 GLN 84 HA -0.20 0.38 1.20 -0.75 4.36 4.99 2dibA4 GLN 84 HB2 -0.05 -0.07 -0.02 -0.04 2.15 1.97 2dibA4 GLN 84 HB3 -0.05 0.03 0.23 -0.04 2.02 2.19 2dibA4 GLN 84 HG2 -0.06 -0.02 -0.08 -0.04 2.40 2.20 2dibA4 GLN 84 HG3 -0.13 0.04 -0.18 -0.04 2.39 2.07 2dibA4 GLN 84 HE21 -0.00 -0.03 -0.10 -0.04 6.97 6.80 2dibA4 GLN 84 HE22 -0.03 -0.02 -0.08 -0.04 7.69 7.52 2dibA4 VAL 85 H -0.67 0.42 0.21 -0.55 8.24 7.65 2dibA4 VAL 85 HA -0.12 0.39 1.04 -0.75 4.13 4.68 2dibA4 VAL 85 HB -1.52 -0.05 -0.00 -0.04 2.12 0.51 2dibA4 VAL 85 HG13 0.13 0.01 -0.26 -0.04 0.97 0.81 2dibA4 VAL 85 HG23 -0.14 -0.04 -0.30 -0.04 0.95 0.43 2dibA4 GLU 86 H 0.06 0.67 0.33 -0.55 8.60 9.11 2dibA4 GLU 86 HA -0.04 0.25 1.16 -0.75 4.29 4.90 2dibA4 GLU 86 HB2 -0.06 -0.04 -0.13 -0.04 2.09 1.81 2dibA4 GLU 86 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 2dibA4 GLU 86 HG2 -0.08 0.07 -0.25 -0.04 2.34 2.04 2dibA4 GLU 86 HG3 -0.10 -0.03 -0.25 -0.04 2.34 1.92 2dibA4 TYR 87 H -0.18 0.83 0.41 -0.55 8.29 8.79 2dibA4 TYR 87 HA 0.19 0.18 0.75 -0.75 4.56 4.92 2dibA4 TYR 87 HB2 0.10 0.06 -0.09 -0.04 3.06 3.09 2dibA4 TYR 87 HB3 0.14 -0.11 -0.27 -0.04 2.98 2.70 2dibA4 TYR 87 HD2 0.11 -0.06 -0.35 -0.04 7.15 6.80 2dibA4 TYR 87 HE2 0.11 0.08 -0.07 -0.04 6.85 6.93 2dibA4 THR 88 H 0.25 0.21 0.09 -0.55 8.28 8.29 2dibA4 THR 88 HA 0.00 0.47 1.07 -0.75 4.39 5.18 2dibA4 THR 88 HB 0.12 -0.06 0.11 -0.04 4.32 4.44 2dibA4 THR 88 HG23 0.05 0.00 -0.35 -0.04 1.22 0.88 2dibA4 PRO 89 HA -0.27 -0.04 0.46 -0.51 4.44 4.09 2dibA4 PRO 89 HB2 0.04 0.04 0.04 -0.04 2.28 2.35 2dibA4 PRO 89 HB3 0.04 -0.00 0.07 -0.04 2.02 2.08 2dibA4 PRO 89 HG2 0.11 0.05 0.08 -0.04 2.03 2.23 2dibA4 PRO 89 HG3 0.26 0.09 0.06 -0.04 2.03 2.40 2dibA4 PRO 89 HD2 0.01 0.36 0.33 -0.04 3.68 4.33 2dibA4 PRO 89 HD3 0.16 0.13 -0.03 -0.04 3.65 3.87 2dibA4 PHE 90 H -1.03 0.14 0.15 -0.55 8.34 7.05 2dibA4 PHE 90 HA 0.04 0.16 0.77 -0.75 4.62 4.84 2dibA4 PHE 90 HB2 0.02 0.02 0.21 -0.04 3.15 3.36 2dibA4 PHE 90 HB3 0.03 0.07 0.08 -0.04 3.06 3.19 2dibA4 PHE 90 HD2 0.01 0.08 -0.02 -0.04 7.28 7.31 2dibA4 PHE 90 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 2dibA4 PHE 90 HZ -0.04 0.00 -0.21 -0.04 7.32 7.03 2dibA4 GLU 91 H -0.08 0.15 -0.49 -0.55 8.60 7.63 2dibA4 GLU 91 HA 0.09 0.15 0.61 -0.75 4.29 4.39 2dibA4 GLU 91 HB2 -0.16 -0.12 -0.12 -0.04 2.09 1.64 2dibA4 GLU 91 HB3 0.06 0.04 -0.18 -0.04 1.99 1.87 2dibA4 GLU 91 HG2 0.24 0.21 -0.28 -0.04 2.34 2.46 2dibA4 GLU 91 HG3 0.10 -0.11 -0.10 -0.04 2.34 2.18 2dibA4 LYS 92 H 0.09 0.19 0.02 -0.55 8.42 8.16 2dibA4 LYS 92 HA 0.11 0.10 0.57 -0.75 4.32 4.34 2dibA4 LYS 92 HB2 0.06 0.06 -0.07 -0.04 1.87 1.88 2dibA4 LYS 92 HB3 0.08 -0.04 -0.05 -0.04 1.79 1.74 2dibA4 LYS 92 HG2 0.07 -0.00 0.06 -0.04 1.46 1.55 2dibA4 LYS 92 HG3 0.06 0.02 0.17 -0.04 1.46 1.66 2dibA4 LYS 92 HD2 0.05 -0.04 -0.00 -0.04 1.69 1.66 2dibA4 LYS 92 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 2dibA4 LYS 92 HE2 0.04 0.01 0.06 -0.04 2.99 3.05 2dibA4 LYS 92 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2dibA4 GLY 93 H 0.08 0.32 0.22 -0.55 8.43 8.50 2dibA4 GLY 93 HA2 -0.00 0.15 0.40 -0.51 4.01 4.05 2dibA4 GLY 93 HA3 0.05 0.01 0.31 -0.51 4.01 3.87 2dibA4 LEU 94 H -0.04 0.16 0.15 -0.55 8.37 8.09 2dibA4 LEU 94 HA -0.28 0.39 0.91 -0.75 4.35 4.62 2dibA4 LEU 94 HB2 -0.07 -0.01 -0.01 -0.04 1.64 1.51 2dibA4 LEU 94 HB3 -0.03 -0.03 0.16 -0.04 1.64 1.70 2dibA4 LEU 94 HG -0.02 0.03 -0.36 -0.04 1.64 1.25 2dibA4 LEU 94 HD13 -0.05 0.02 -0.29 -0.04 0.93 0.57 2dibA4 LEU 94 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2dibA4 HIS 95 H -0.46 0.44 0.28 -0.55 8.41 8.13 2dibA4 HIS 95 HA -0.03 0.41 0.97 -0.75 4.63 5.23 2dibA4 HIS 95 HB2 -0.08 -0.07 -0.09 -0.04 3.26 2.98 2dibA4 HIS 95 HB3 -0.09 -0.07 -0.29 -0.04 3.20 2.72 2dibA4 HIS 95 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2dibA4 HIS 95 HE1 -0.03 -0.00 -0.15 -0.04 7.75 7.52 2dibA4 VAL 96 H 0.07 0.44 0.30 -0.55 8.24 8.50 2dibA4 VAL 96 HA 0.04 0.43 1.05 -0.75 4.13 4.90 2dibA4 VAL 96 HB 0.04 -0.03 0.22 -0.04 2.12 2.30 2dibA4 VAL 96 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 2dibA4 VAL 96 HG23 0.02 0.04 -0.07 -0.04 0.95 0.89 2dibA4 VAL 97 H 0.06 0.38 0.10 -0.55 8.24 8.23 2dibA4 VAL 97 HA 0.01 0.22 0.71 -0.75 4.13 4.32 2dibA4 VAL 97 HB 0.08 -0.01 0.08 -0.04 2.12 2.23 2dibA4 VAL 97 HG13 -0.02 -0.01 -0.27 -0.04 0.97 0.64 2dibA4 VAL 97 HG23 -0.11 -0.00 -0.18 -0.04 0.95 0.62 2dibA4 GLU 98 H 0.07 0.53 0.24 -0.55 8.60 8.89 2dibA4 GLU 98 HA 0.02 0.09 0.94 -0.75 4.29 4.58 2dibA4 GLU 98 HB2 0.03 0.06 0.18 -0.04 2.09 2.33 2dibA4 GLU 98 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 2dibA4 GLU 98 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 2dibA4 GLU 98 HG3 0.01 -0.03 -0.23 -0.04 2.34 2.04 2dibA4 VAL 99 H 0.05 0.18 0.16 -0.55 8.24 8.08 2dibA4 VAL 99 HA 0.07 0.32 0.96 -0.75 4.13 4.73 2dibA4 VAL 99 HB 0.13 -0.03 0.02 -0.04 2.12 2.20 2dibA4 VAL 99 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 2dibA4 VAL 99 HG23 0.18 0.00 -0.23 -0.04 0.95 0.86 2dibA4 THR 100 H 0.04 0.41 0.20 -0.55 8.28 8.38 2dibA4 THR 100 HA 0.05 0.21 0.66 -0.75 4.39 4.56 2dibA4 THR 100 HB 0.01 -0.12 -0.27 -0.04 4.32 3.90 2dibA4 THR 100 HG23 0.00 0.05 -0.42 -0.04 1.22 0.81 2dibA4 TYR 101 H 0.14 0.86 0.13 -0.55 8.29 8.88 2dibA4 TYR 101 HA -0.01 0.28 1.01 -0.75 4.56 5.10 2dibA4 TYR 101 HB2 -0.00 -0.07 -0.03 -0.04 3.06 2.92 2dibA4 TYR 101 HB3 0.02 0.08 0.14 -0.04 2.98 3.18 2dibA4 TYR 101 HD2 -0.01 0.02 -0.28 -0.04 7.15 6.83 2dibA4 TYR 101 HE2 0.03 0.01 -0.15 -0.04 6.85 6.70 2dibA4 ASP 102 H -0.11 0.36 0.15 -0.55 8.40 8.25 2dibA4 ASP 102 HA 0.06 0.02 0.31 -0.75 4.63 4.27 2dibA4 ASP 102 HB2 0.29 -0.07 -0.13 -0.04 2.71 2.77 2dibA4 ASP 102 HB3 0.26 0.25 0.16 -0.04 2.70 3.33 2dibA4 ASP 103 H -0.01 0.08 -0.19 -0.55 8.40 7.73 2dibA4 ASP 103 HA -0.00 -0.00 0.16 -0.75 4.63 4.03 2dibA4 ASP 103 HB2 0.02 0.23 -0.24 -0.04 2.71 2.68 2dibA4 ASP 103 HB3 0.01 0.02 0.18 -0.04 2.70 2.86 2dibA4 VAL 104 H 0.06 -0.06 -0.85 -0.55 8.24 6.84 2dibA4 VAL 104 HA 0.03 0.22 0.76 -0.75 4.13 4.39 2dibA4 VAL 104 HB 0.09 0.12 -0.01 -0.04 2.12 2.29 2dibA4 VAL 104 HG13 0.03 0.05 -0.12 -0.04 0.97 0.88 2dibA4 VAL 104 HG23 0.05 0.05 -0.21 -0.04 0.95 0.80 2dibA4 PRO 105 HA 0.02 0.13 0.61 -0.51 4.44 4.69 2dibA4 PRO 105 HB2 -0.02 0.16 -0.02 -0.04 2.28 2.35 2dibA4 PRO 105 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2dibA4 PRO 105 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 2dibA4 PRO 105 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 2dibA4 PRO 105 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 2dibA4 PRO 105 HD3 0.01 0.11 0.02 -0.04 3.65 3.74 2dibA4 ILE 106 H 0.00 0.16 0.24 -0.55 8.25 8.11 2dibA4 ILE 106 HA 0.00 0.40 0.83 -0.75 4.18 4.65 2dibA4 ILE 106 HB 0.02 0.00 0.08 -0.04 1.89 1.95 2dibA4 ILE 106 HG12 0.05 0.08 0.08 -0.04 1.49 1.65 2dibA4 ILE 106 HG13 -0.06 -0.16 0.08 -0.04 1.21 1.03 2dibA4 ILE 106 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 2dibA4 ILE 106 HD13 0.20 0.02 -0.13 -0.04 0.88 0.93 2dibA4 PRO 107 HA -0.05 0.15 0.44 -0.51 4.44 4.47 2dibA4 PRO 107 HB2 -0.02 0.01 0.13 -0.04 2.28 2.36 2dibA4 PRO 107 HB3 -0.02 0.04 0.18 -0.04 2.02 2.18 2dibA4 PRO 107 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.96 2dibA4 PRO 107 HG3 -0.01 0.03 0.20 -0.04 2.03 2.21 2dibA4 PRO 107 HD2 -0.00 -0.09 0.22 -0.04 3.68 3.76 2dibA4 PRO 107 HD3 -0.01 0.49 0.42 -0.04 3.65 4.51 2dibA4 ASN 108 H -0.09 -0.11 -0.79 -0.55 8.53 6.99 2dibA4 ASN 108 HA -0.16 0.22 0.82 -0.75 4.76 4.88 2dibA4 ASN 108 HB2 0.08 -0.07 -0.10 -0.04 2.88 2.74 2dibA4 ASN 108 HB3 0.14 -0.01 0.07 -0.04 2.79 2.96 2dibA4 ASN 108 HD21 0.02 0.09 -0.16 -0.04 7.03 6.93 2dibA4 ASN 108 HD22 0.04 0.01 -0.14 -0.04 7.74 7.61 2dibA4 SER 109 H -0.25 0.23 -0.08 -0.55 8.46 7.81 2dibA4 SER 109 HA -0.82 0.18 0.56 -0.75 4.49 3.66 2dibA4 SER 109 HB2 -0.14 -0.02 0.20 -0.04 3.95 3.95 2dibA4 SER 109 HB3 -0.13 0.02 0.16 -0.04 3.93 3.93 2dibA4 PRO 110 HA -0.14 0.01 0.46 -0.51 4.44 4.26 2dibA4 PRO 110 HB2 -0.04 0.10 -0.04 -0.04 2.28 2.26 2dibA4 PRO 110 HB3 -0.04 -0.04 0.02 -0.04 2.02 1.92 2dibA4 PRO 110 HG2 -0.07 0.04 -0.02 -0.04 2.03 1.94 2dibA4 PRO 110 HG3 -0.05 0.01 0.04 -0.04 2.03 1.99 2dibA4 PRO 110 HD2 -0.10 0.13 0.27 -0.04 3.68 3.94 2dibA4 PRO 110 HD3 -0.08 0.05 0.19 -0.04 3.65 3.77 2dibA4 PHE 111 H 0.05 0.46 0.31 -0.55 8.34 8.61 2dibA4 PHE 111 HA -0.04 0.31 0.98 -0.75 4.62 5.11 2dibA4 PHE 111 HB2 -0.10 -0.07 0.15 -0.04 3.15 3.09 2dibA4 PHE 111 HB3 -0.09 0.05 0.08 -0.04 3.06 3.06 2dibA4 PHE 111 HD2 -0.09 -0.02 0.02 -0.04 7.28 7.15 2dibA4 PHE 111 HE2 -0.06 -0.07 -0.08 -0.04 7.38 7.13 2dibA4 PHE 111 HZ -0.04 -0.08 -0.11 -0.04 7.32 7.04 2dibA4 LYS 112 H 0.18 0.25 0.15 -0.55 8.42 8.46 2dibA4 LYS 112 HA 0.03 0.31 1.00 -0.75 4.32 4.91 2dibA4 LYS 112 HB2 0.03 0.00 0.11 -0.04 1.87 1.98 2dibA4 LYS 112 HB3 0.00 -0.04 0.00 -0.04 1.79 1.72 2dibA4 LYS 112 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 2dibA4 LYS 112 HG3 0.01 0.10 -0.30 -0.04 1.46 1.22 2dibA4 LYS 112 HD2 0.00 0.02 -0.07 -0.04 1.69 1.59 2dibA4 LYS 112 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 2dibA4 LYS 112 HE2 -0.01 0.03 -0.12 -0.04 2.99 2.86 2dibA4 LYS 112 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2dibA4 VAL 113 H -0.03 0.47 0.15 -0.55 8.24 8.28 2dibA4 VAL 113 HA -0.04 0.29 0.78 -0.75 4.13 4.40 2dibA4 VAL 113 HB -0.03 -0.10 0.15 -0.04 2.12 2.10 2dibA4 VAL 113 HG13 0.02 0.01 -0.27 -0.04 0.97 0.68 2dibA4 VAL 113 HG23 -0.00 -0.00 -0.27 -0.04 0.95 0.64 2dibA4 ALA 114 H -0.06 0.34 0.08 -0.55 8.40 8.21 2dibA4 ALA 114 HA -0.13 0.05 0.57 -0.75 4.34 4.08 2dibA4 ALA 114 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2dibA4 VAL 115 H -0.20 0.69 0.25 -0.55 8.24 8.42 2dibA4 VAL 115 HA -0.03 0.03 0.34 -0.75 4.13 3.71 2dibA4 VAL 115 HB -0.00 -0.22 0.23 -0.04 2.12 2.09 2dibA4 VAL 115 HG13 0.10 -0.04 -0.16 -0.04 0.97 0.82 2dibA4 VAL 115 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 2dibA4 THR 116 H 0.13 0.16 0.07 -0.55 8.28 8.09 2dibA4 THR 116 HA 0.07 0.15 0.77 -0.75 4.39 4.64 2dibA4 THR 116 HB 0.07 0.11 -0.16 -0.04 4.32 4.30 2dibA4 THR 116 HG23 0.25 0.00 -0.08 -0.04 1.22 1.35 2dibA4 GLU 117 H 0.06 0.16 0.09 -0.55 8.60 8.37 2dibA4 GLU 117 HA 0.06 -0.04 0.39 -0.75 4.29 3.94 2dibA4 GLU 117 HB2 0.02 -0.00 0.18 -0.04 2.09 2.25 2dibA4 GLU 117 HB3 -0.00 0.08 -0.00 -0.04 1.99 2.02 2dibA4 GLU 117 HG2 0.04 -0.01 0.02 -0.04 2.34 2.34 2dibA4 GLU 117 HG3 0.04 -0.01 0.06 -0.04 2.34 2.39 2dibA4 GLY 118 H -0.01 0.08 0.20 -0.55 8.43 8.15 2dibA4 GLY 118 HA2 -0.37 0.20 0.94 -0.51 4.01 4.27 2dibA4 GLY 118 HA3 -1.11 -0.04 0.39 -0.51 4.01 2.74 2dibA4 CYS 119 H -0.30 0.11 0.17 -0.55 8.50 7.93 2dibA4 CYS 119 HA -0.10 0.20 0.93 -0.75 4.58 4.85 2dibA4 CYS 119 HB2 -0.14 -0.03 -0.01 -0.04 2.97 2.74 2dibA4 CYS 119 HB3 -0.00 0.01 0.00 -0.04 2.97 2.94 2dibA4 GLN 120 H -0.02 0.18 0.17 -0.55 8.47 8.26 2dibA4 GLN 120 HA 0.03 0.28 0.82 -0.75 4.36 4.73 2dibA4 GLN 120 HB2 0.02 0.05 0.04 -0.04 2.15 2.22 2dibA4 GLN 120 HB3 0.01 -0.05 -0.20 -0.04 2.02 1.74 2dibA4 GLN 120 HG2 -0.01 -0.08 0.01 -0.04 2.40 2.27 2dibA4 GLN 120 HG3 0.00 0.12 -0.12 -0.04 2.39 2.35 2dibA4 GLN 120 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 2dibA4 GLN 120 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 2dibA4 PRO 121 HA 0.01 0.02 0.43 -0.51 4.44 4.40 2dibA4 PRO 121 HB2 0.02 0.10 0.00 -0.04 2.28 2.36 2dibA4 PRO 121 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 2dibA4 PRO 121 HG2 0.02 0.03 -0.04 -0.04 2.03 2.00 2dibA4 PRO 121 HG3 0.03 0.03 0.05 -0.04 2.03 2.11 2dibA4 PRO 121 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 2dibA4 PRO 121 HD3 0.04 0.28 0.18 -0.04 3.65 4.10 2dibA4 SER 122 H 0.01 0.03 0.17 -0.55 8.46 8.12 2dibA4 SER 122 HA 0.00 0.24 0.93 -0.75 4.49 4.91 2dibA4 SER 122 HB2 0.00 -0.09 0.16 -0.04 3.95 3.99 2dibA4 SER 122 HB3 0.00 -0.01 0.00 -0.04 3.93 3.89 2dibA4 SER 123 H 0.00 -0.01 0.19 -0.55 8.46 8.10 2dibA4 SER 123 HA 0.00 0.09 0.58 -0.75 4.49 4.41 2dibA4 SER 123 HB2 0.00 0.04 0.04 -0.04 3.95 3.98 2dibA4 SER 123 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2dibA4 GLY 124 H 0.00 0.05 0.07 -0.55 8.43 8.01 2dibA4 GLY 124 HA2 0.00 0.15 0.50 -0.51 4.01 4.15 2dibA4 GLY 124 HA3 0.00 0.04 0.35 -0.51 4.01 3.89 2dibA4 PRO 125 HA 0.00 0.01 0.46 -0.51 4.44 4.40 2dibA4 PRO 125 HB2 -0.00 0.10 0.06 -0.04 2.28 2.40 2dibA4 PRO 125 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2dibA4 PRO 125 HG2 -0.00 0.03 0.14 -0.04 2.03 2.16 2dibA4 PRO 125 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2dibA4 PRO 125 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 2dibA4 PRO 125 HD3 -0.00 0.14 0.17 -0.04 3.65 3.91 2dibA4 SER 126 H -0.00 0.10 0.17 -0.55 8.46 8.18 2dibA4 SER 126 HA -0.00 0.03 0.26 -0.75 4.49 4.02 2dibA4 SER 126 HB2 -0.00 0.04 0.11 -0.04 3.95 4.05 2dibA4 SER 126 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.83 2dibA4 SER 127 H -0.00 0.10 0.11 -0.55 8.46 8.12 2dibA4 SER 127 HA -0.00 0.14 0.67 -0.75 4.49 4.54 2dibA4 SER 127 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 2dibA4 SER 127 HB3 -0.00 -0.03 0.20 -0.04 3.93 4.06 2dibA4 GLY 128 H -0.00 0.27 0.08 -0.55 8.43 8.24 2dibA4 GLY 128 HA2 0.00 0.03 0.15 -0.51 4.01 3.68 2dibA4 GLY 128 HA3 0.00 0.24 0.73 -0.51 4.01 4.47