============================================================================= 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 8.983 20.937 25.954 -99.200 -91.000 PHE 9 1.000 3.902 25.677 22.218 -99.200 -91.000 PHE 27 1.000 7.850 2.836 -8.874 -99.200 -91.000 PHE 37 1.000 4.128 -15.103 -3.526 -99.200 -91.000 PHE 44 1.000 5.173 0.607 -0.182 -99.200 -91.000 HIS 58 0.900 8.478 15.473 7.064 -99.200 -91.000 HIS 62 0.900 -0.807 0.494 11.765 -99.200 -91.000 PHE 74 1.000 11.447 -3.655 9.276 -99.200 -91.000 TYR 83 0.840 9.783 9.210 0.307 -99.200 -91.000 TYR 87 0.840 4.092 -5.338 3.428 -99.200 -91.000 PHE 90 1.000 2.550 -10.905 11.552 -99.200 -91.000 HIS 95 0.900 -2.262 -8.373 4.830 -99.200 -91.000 TYR 101 0.840 5.713 13.420 1.095 -99.200 -91.000 PHE 111 1.000 -1.528 2.655 -1.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dibA13 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.62 2dibA13 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 2dibA13 SER 2 H 0.01 0.18 0.06 -0.55 8.46 8.16 2dibA13 SER 2 HA 0.01 0.02 0.47 -0.75 4.49 4.24 2dibA13 SER 2 HB2 0.01 0.19 -0.02 -0.04 3.95 4.09 2dibA13 SER 2 HB3 0.01 -0.04 -0.12 -0.04 3.93 3.74 2dibA13 SER 3 H 0.01 0.24 0.11 -0.55 8.46 8.28 2dibA13 SER 3 HA 0.01 0.16 0.79 -0.75 4.49 4.70 2dibA13 SER 3 HB2 0.01 0.00 -0.20 -0.04 3.95 3.72 2dibA13 SER 3 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.89 2dibA13 GLY 4 H 0.01 0.15 0.13 -0.55 8.43 8.17 2dibA13 GLY 4 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2dibA13 GLY 4 HA3 0.02 0.13 0.73 -0.51 4.01 4.39 2dibA13 SER 5 H 0.05 0.14 0.14 -0.55 8.46 8.24 2dibA13 SER 5 HA 0.17 0.01 0.29 -0.75 4.49 4.20 2dibA13 SER 5 HB2 0.05 -0.01 0.16 -0.04 3.95 4.11 2dibA13 SER 5 HB3 0.05 -0.01 0.01 -0.04 3.93 3.94 2dibA13 SER 6 H 0.05 0.05 -0.43 -0.55 8.46 7.59 2dibA13 SER 6 HA 0.12 0.10 0.76 -0.75 4.49 4.72 2dibA13 SER 6 HB2 0.03 -0.08 0.03 -0.04 3.95 3.88 2dibA13 SER 6 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.90 2dibA13 GLY 7 H 0.17 0.13 -0.04 -0.55 8.43 8.16 2dibA13 GLY 7 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 2dibA13 GLY 7 HA3 -0.07 0.22 0.94 -0.51 4.01 4.59 2dibA13 HIS 8 H 0.19 0.23 0.18 -0.55 8.41 8.47 2dibA13 HIS 8 HA -0.12 0.16 0.69 -0.75 4.63 4.60 2dibA13 HIS 8 HB2 0.00 -0.01 -0.05 -0.04 3.26 3.17 2dibA13 HIS 8 HB3 -0.09 0.00 0.01 -0.04 3.20 3.08 2dibA13 HIS 8 HD2 -0.08 -0.00 -0.03 -0.04 6.97 6.81 2dibA13 HIS 8 HE1 -0.00 -0.08 -0.46 -0.04 7.75 7.17 2dibA13 PHE 9 H -0.42 0.21 0.07 -0.55 8.34 7.65 2dibA13 PHE 9 HA 0.04 0.16 0.62 -0.75 4.62 4.68 2dibA13 PHE 9 HB2 0.02 0.05 -0.08 -0.04 3.15 3.09 2dibA13 PHE 9 HB3 0.02 0.09 -0.05 -0.04 3.06 3.08 2dibA13 PHE 9 HD2 0.00 -0.01 -0.35 -0.04 7.28 6.88 2dibA13 PHE 9 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.25 2dibA13 PHE 9 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2dibA13 PRO 10 HA -0.01 0.04 0.45 -0.51 4.44 4.41 2dibA13 PRO 10 HB2 0.03 0.05 -0.05 -0.04 2.28 2.26 2dibA13 PRO 10 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2dibA13 PRO 10 HG2 0.06 0.02 0.13 -0.04 2.03 2.20 2dibA13 PRO 10 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 2dibA13 PRO 10 HD2 0.13 0.12 0.20 -0.04 3.68 4.09 2dibA13 PRO 10 HD3 0.07 0.13 0.08 -0.04 3.65 3.89 2dibA13 ALA 11 H 0.01 0.16 0.18 -0.55 8.40 8.19 2dibA13 ALA 11 HA 0.10 0.06 0.52 -0.75 4.34 4.27 2dibA13 ALA 11 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 2dibA13 ARG 12 H 0.05 0.37 0.17 -0.55 8.46 8.50 2dibA13 ARG 12 HA 0.02 0.23 0.82 -0.75 4.34 4.66 2dibA13 ARG 12 HB2 0.02 -0.01 -0.11 -0.04 1.90 1.76 2dibA13 ARG 12 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 2dibA13 ARG 12 HG2 0.01 0.00 0.09 -0.04 1.67 1.73 2dibA13 ARG 12 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 2dibA13 ARG 12 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2dibA13 ARG 12 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2dibA13 VAL 13 H 0.03 0.08 -0.30 -0.55 8.24 7.51 2dibA13 VAL 13 HA 0.02 0.16 0.81 -0.75 4.13 4.36 2dibA13 VAL 13 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 2dibA13 VAL 13 HG13 0.03 0.01 -0.06 -0.04 0.97 0.90 2dibA13 VAL 13 HG23 0.03 0.01 -0.11 -0.04 0.95 0.85 2dibA13 LYS 14 H 0.01 0.07 0.11 -0.55 8.42 8.06 2dibA13 LYS 14 HA 0.01 0.02 0.34 -0.75 4.32 3.93 2dibA13 LYS 14 HB2 0.01 -0.00 0.13 -0.04 1.87 1.96 2dibA13 LYS 14 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 2dibA13 LYS 14 HG2 0.01 0.03 -0.37 -0.04 1.46 1.09 2dibA13 LYS 14 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 2dibA13 LYS 14 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2dibA13 LYS 14 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2dibA13 LYS 14 HE2 0.01 0.01 -0.12 -0.04 2.99 2.84 2dibA13 LYS 14 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 2dibA13 VAL 15 H 0.01 0.14 0.21 -0.55 8.24 8.05 2dibA13 VAL 15 HA 0.02 0.12 0.95 -0.75 4.13 4.47 2dibA13 VAL 15 HB 0.02 0.11 -0.03 -0.04 2.12 2.18 2dibA13 VAL 15 HG13 0.01 -0.02 0.01 -0.04 0.97 0.94 2dibA13 VAL 15 HG23 0.02 -0.03 0.01 -0.04 0.95 0.91 2dibA13 GLU 16 H 0.02 0.15 0.14 -0.55 8.60 8.36 2dibA13 GLU 16 HA 0.01 0.23 0.94 -0.75 4.29 4.71 2dibA13 GLU 16 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 2dibA13 GLU 16 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 2dibA13 GLU 16 HG2 0.01 -0.08 -0.30 -0.04 2.34 1.93 2dibA13 GLU 16 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 2dibA13 PRO 17 HA 0.03 0.07 0.48 -0.51 4.44 4.50 2dibA13 PRO 17 HB2 0.02 0.09 0.07 -0.04 2.28 2.41 2dibA13 PRO 17 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2dibA13 PRO 17 HG2 0.01 0.01 0.16 -0.04 2.03 2.17 2dibA13 PRO 17 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 2dibA13 PRO 17 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 2dibA13 PRO 17 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 2dibA13 ALA 18 H 0.03 0.20 0.19 -0.55 8.40 8.28 2dibA13 ALA 18 HA 0.02 0.20 0.82 -0.75 4.34 4.62 2dibA13 ALA 18 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2dibA13 VAL 19 H 0.02 0.17 -0.21 -0.55 8.24 7.68 2dibA13 VAL 19 HA 0.01 0.17 0.80 -0.75 4.13 4.35 2dibA13 VAL 19 HB 0.06 0.05 -0.15 -0.04 2.12 2.03 2dibA13 VAL 19 HG13 0.05 0.03 -0.21 -0.04 0.97 0.81 2dibA13 VAL 19 HG23 -0.05 -0.04 0.04 -0.04 0.95 0.86 2dibA13 ASP 20 H -0.03 0.10 0.11 -0.55 8.40 8.04 2dibA13 ASP 20 HA -0.01 0.25 0.65 -0.75 4.63 4.76 2dibA13 ASP 20 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83 2dibA13 ASP 20 HB3 -0.03 -0.16 0.16 -0.04 2.70 2.63 2dibA13 THR 21 H -0.08 0.05 0.07 -0.55 8.28 7.77 2dibA13 THR 21 HA -0.10 -0.09 0.30 -0.75 4.39 3.74 2dibA13 THR 21 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 2dibA13 THR 21 HG23 -0.22 -0.01 -0.04 -0.04 1.22 0.91 2dibA13 SER 22 H -0.03 -0.12 -0.37 -0.55 8.46 7.40 2dibA13 SER 22 HA -0.01 0.29 0.99 -0.75 4.49 5.00 2dibA13 SER 22 HB2 -0.01 -0.11 -0.01 -0.04 3.95 3.77 2dibA13 SER 22 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 2dibA13 ARG 23 H -0.01 -0.10 0.02 -0.55 8.46 7.81 2dibA13 ARG 23 HA 0.02 0.31 0.82 -0.75 4.34 4.74 2dibA13 ARG 23 HB2 0.02 0.03 0.18 -0.04 1.90 2.08 2dibA13 ARG 23 HB3 0.01 0.06 0.01 -0.04 1.80 1.83 2dibA13 ARG 23 HG2 -0.01 -0.12 0.05 -0.04 1.67 1.54 2dibA13 ARG 23 HG3 -0.00 -0.03 -0.07 -0.04 1.67 1.53 2dibA13 ARG 23 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.17 2dibA13 ARG 23 HD3 0.01 0.04 0.03 -0.04 3.22 3.25 2dibA13 ILE 24 H 0.02 0.09 -0.43 -0.55 8.25 7.37 2dibA13 ILE 24 HA 0.05 0.11 0.58 -0.75 4.18 4.17 2dibA13 ILE 24 HB 0.05 0.05 0.00 -0.04 1.89 1.95 2dibA13 ILE 24 HG12 -0.03 0.02 0.02 -0.04 1.49 1.47 2dibA13 ILE 24 HG13 -0.05 -0.21 -0.05 -0.04 1.21 0.86 2dibA13 ILE 24 HG23 0.13 0.03 -0.18 -0.04 0.93 0.86 2dibA13 ILE 24 HD13 -0.09 0.00 -0.03 -0.04 0.88 0.72 2dibA13 LYS 25 H 0.11 0.27 0.33 -0.55 8.42 8.57 2dibA13 LYS 25 HA 0.13 0.23 0.87 -0.75 4.32 4.79 2dibA13 LYS 25 HB2 0.14 -0.01 0.14 -0.04 1.87 2.10 2dibA13 LYS 25 HB3 0.20 -0.02 -0.01 -0.04 1.79 1.92 2dibA13 LYS 25 HG2 0.08 0.08 -0.22 -0.04 1.46 1.36 2dibA13 LYS 25 HG3 0.08 -0.01 -0.02 -0.04 1.46 1.47 2dibA13 LYS 25 HD2 0.12 -0.04 0.02 -0.04 1.69 1.75 2dibA13 LYS 25 HD3 0.09 0.06 0.03 -0.04 1.68 1.82 2dibA13 LYS 25 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 2dibA13 LYS 25 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 2dibA13 VAL 26 H 0.14 0.27 0.15 -0.55 8.24 8.25 2dibA13 VAL 26 HA -0.04 0.26 1.03 -0.75 4.13 4.63 2dibA13 VAL 26 HB -0.19 -0.04 -0.11 -0.04 2.12 1.74 2dibA13 VAL 26 HG13 0.09 0.04 -0.21 -0.04 0.97 0.85 2dibA13 VAL 26 HG23 -0.13 0.02 -0.01 -0.04 0.95 0.78 2dibA13 PHE 27 H -0.56 0.65 0.35 -0.55 8.34 8.23 2dibA13 PHE 27 HA 0.01 0.21 1.00 -0.75 4.62 5.09 2dibA13 PHE 27 HB2 0.02 -0.00 0.03 -0.04 3.15 3.16 2dibA13 PHE 27 HB3 0.02 0.06 -0.03 -0.04 3.06 3.07 2dibA13 PHE 27 HD2 0.03 -0.02 -0.15 -0.04 7.28 7.10 2dibA13 PHE 27 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 2dibA13 PHE 27 HZ 0.02 -0.00 -0.13 -0.04 7.32 7.17 2dibA13 GLY 28 H 0.12 0.24 0.18 -0.55 8.43 8.42 2dibA13 GLY 28 HA2 0.09 0.13 0.44 -0.51 4.01 4.16 2dibA13 GLY 28 HA3 0.07 0.11 0.92 -0.51 4.01 4.60 2dibA13 PRO 29 HA -0.03 0.05 0.58 -0.51 4.44 4.54 2dibA13 PRO 29 HB2 -0.12 -0.04 0.04 -0.04 2.28 2.12 2dibA13 PRO 29 HB3 -0.06 0.09 0.21 -0.04 2.02 2.22 2dibA13 PRO 29 HG2 -0.06 0.03 0.24 -0.04 2.03 2.19 2dibA13 PRO 29 HG3 -0.05 0.14 0.17 -0.04 2.03 2.25 2dibA13 PRO 29 HD2 0.01 0.40 0.43 -0.04 3.68 4.48 2dibA13 PRO 29 HD3 0.02 0.16 0.26 -0.04 3.65 4.05 2dibA13 GLY 30 H 0.01 0.46 -0.17 -0.55 8.43 8.19 2dibA13 GLY 30 HA2 -0.09 0.13 0.20 -0.51 4.01 3.74 2dibA13 GLY 30 HA3 0.10 0.04 -0.10 -0.51 4.01 3.54 2dibA13 ILE 31 H 0.01 0.01 -0.80 -0.55 8.25 6.92 2dibA13 ILE 31 HA -0.25 0.21 0.69 -0.75 4.18 4.08 2dibA13 ILE 31 HB -0.79 -0.10 -0.24 -0.04 1.89 0.71 2dibA13 ILE 31 HG12 -1.13 -0.01 -0.15 -0.04 1.49 0.16 2dibA13 ILE 31 HG13 -0.63 0.09 -0.06 -0.04 1.21 0.57 2dibA13 ILE 31 HG23 -0.15 0.05 -0.28 -0.04 0.93 0.50 2dibA13 ILE 31 HD13 -1.40 -0.01 -0.10 -0.04 0.88 -0.67 2dibA13 GLU 32 H -0.04 0.01 -0.06 -0.55 8.60 7.96 2dibA13 GLU 32 HA -0.03 0.19 0.69 -0.75 4.29 4.39 2dibA13 GLU 32 HB2 -0.01 -0.21 0.20 -0.04 2.09 2.02 2dibA13 GLU 32 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 2dibA13 GLU 32 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 2dibA13 GLU 32 HG3 0.03 -0.17 0.01 -0.04 2.34 2.17 2dibA13 GLY 33 H -0.04 0.27 0.21 -0.55 8.43 8.32 2dibA13 GLY 33 HA2 -0.04 -0.00 0.13 -0.51 4.01 3.59 2dibA13 GLY 33 HA3 -0.02 0.28 0.83 -0.51 4.01 4.59 2dibA13 LYS 34 H -0.08 -0.02 0.21 -0.55 8.42 7.97 2dibA13 LYS 34 HA -0.00 0.29 0.76 -0.75 4.32 4.61 2dibA13 LYS 34 HB2 -0.08 -0.21 0.24 -0.04 1.87 1.78 2dibA13 LYS 34 HB3 -0.01 0.10 0.06 -0.04 1.79 1.89 2dibA13 LYS 34 HG2 -0.02 -0.14 0.04 -0.04 1.46 1.30 2dibA13 LYS 34 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 2dibA13 LYS 34 HD2 0.01 0.12 -0.15 -0.04 1.69 1.63 2dibA13 LYS 34 HD3 0.01 0.04 -0.16 -0.04 1.68 1.53 2dibA13 LYS 34 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2dibA13 LYS 34 HE3 0.02 0.05 -0.03 -0.04 2.99 3.00 2dibA13 ASP 35 H -0.24 0.02 0.09 -0.55 8.40 7.73 2dibA13 ASP 35 HA -1.72 0.26 0.83 -0.75 4.63 3.25 2dibA13 ASP 35 HB2 -0.32 0.07 0.20 -0.04 2.71 2.63 2dibA13 ASP 35 HB3 -0.20 0.05 0.06 -0.04 2.70 2.58 2dibA13 VAL 36 H -0.45 0.15 -0.67 -0.55 8.24 6.72 2dibA13 VAL 36 HA -0.26 0.18 0.48 -0.75 4.13 3.77 2dibA13 VAL 36 HB -0.07 0.02 -0.14 -0.04 2.12 1.89 2dibA13 VAL 36 HG13 0.03 0.04 0.05 -0.04 0.97 1.04 2dibA13 VAL 36 HG23 -0.11 -0.10 -0.19 -0.04 0.95 0.51 2dibA13 PHE 37 H -1.01 -0.04 -0.81 -0.55 8.34 5.93 2dibA13 PHE 37 HA 0.02 0.01 0.27 -0.75 4.62 4.17 2dibA13 PHE 37 HB2 0.01 0.20 -0.05 -0.04 3.15 3.27 2dibA13 PHE 37 HB3 0.01 -0.15 0.17 -0.04 3.06 3.06 2dibA13 PHE 37 HD2 0.00 0.14 0.06 -0.04 7.28 7.44 2dibA13 PHE 37 HE2 -0.00 0.05 0.07 -0.04 7.38 7.46 2dibA13 PHE 37 HZ -0.00 -0.01 0.03 -0.04 7.32 7.30 2dibA13 ARG 38 H 0.19 -0.02 0.03 -0.55 8.46 8.11 2dibA13 ARG 38 HA 0.12 0.26 0.43 -0.75 4.34 4.39 2dibA13 ARG 38 HB2 0.11 -0.09 -0.08 -0.04 1.90 1.80 2dibA13 ARG 38 HB3 0.10 0.01 -0.03 -0.04 1.80 1.84 2dibA13 ARG 38 HG2 0.11 0.08 -0.20 -0.04 1.67 1.63 2dibA13 ARG 38 HG3 0.12 -0.11 -0.16 -0.04 1.67 1.47 2dibA13 ARG 38 HD2 0.10 -0.28 -0.16 -0.04 3.22 2.84 2dibA13 ARG 38 HD3 0.08 0.03 -0.12 -0.04 3.22 3.17 2dibA13 GLU 39 H 0.11 0.62 0.25 -0.55 8.60 9.03 2dibA13 GLU 39 HA 0.09 -0.04 0.22 -0.75 4.29 3.81 2dibA13 GLU 39 HB2 0.08 0.22 -0.17 -0.04 2.09 2.18 2dibA13 GLU 39 HB3 0.06 -0.02 0.24 -0.04 1.99 2.22 2dibA13 GLU 39 HG2 0.09 -0.01 0.00 -0.04 2.34 2.38 2dibA13 GLU 39 HG3 0.11 -0.08 -0.11 -0.04 2.34 2.21 2dibA13 ALA 40 H 0.04 0.23 -0.10 -0.55 8.40 8.03 2dibA13 ALA 40 HA 0.02 0.11 0.86 -0.75 4.34 4.58 2dibA13 ALA 40 HB3 0.02 0.03 -0.19 -0.04 1.41 1.23 2dibA13 THR 41 H -0.05 0.14 0.08 -0.55 8.28 7.91 2dibA13 THR 41 HA -0.12 0.13 0.63 -0.75 4.39 4.27 2dibA13 THR 41 HB -0.07 -0.02 0.17 -0.04 4.32 4.36 2dibA13 THR 41 HG23 -0.11 0.00 -0.14 -0.04 1.22 0.93 2dibA13 THR 42 H -0.27 0.54 0.29 -0.55 8.28 8.29 2dibA13 THR 42 HA -0.17 0.13 0.95 -0.75 4.39 4.55 2dibA13 THR 42 HB -0.26 0.19 -0.23 -0.04 4.32 3.98 2dibA13 THR 42 HG23 -0.64 0.04 0.05 -0.04 1.22 0.63 2dibA13 ASP 43 H -0.10 0.17 0.25 -0.55 8.40 8.17 2dibA13 ASP 43 HA -0.05 0.29 0.91 -0.75 4.63 5.03 2dibA13 ASP 43 HB2 -0.17 0.09 -0.21 -0.04 2.71 2.37 2dibA13 ASP 43 HB3 -0.11 -0.04 -0.20 -0.04 2.70 2.30 2dibA13 PHE 44 H -0.46 0.48 0.27 -0.55 8.34 8.09 2dibA13 PHE 44 HA -0.10 0.12 1.01 -0.75 4.62 4.90 2dibA13 PHE 44 HB2 -0.18 0.07 -0.12 -0.04 3.15 2.88 2dibA13 PHE 44 HB3 -0.10 -0.20 -0.29 -0.04 3.06 2.43 2dibA13 PHE 44 HD2 -0.04 -0.00 -0.34 -0.04 7.28 6.85 2dibA13 PHE 44 HE2 0.05 0.01 -0.22 -0.04 7.38 7.18 2dibA13 PHE 44 HZ 0.01 -0.02 -0.20 -0.04 7.32 7.07 2dibA13 THR 45 H -0.15 0.63 0.33 -0.55 8.28 8.53 2dibA13 THR 45 HA -0.24 0.41 1.18 -0.75 4.39 4.99 2dibA13 THR 45 HB -1.59 -0.01 0.16 -0.04 4.32 2.85 2dibA13 THR 45 HG23 -0.17 -0.01 -0.12 -0.04 1.22 0.88 2dibA13 VAL 46 H -0.04 0.62 0.39 -0.55 8.24 8.66 2dibA13 VAL 46 HA 0.02 0.28 1.08 -0.75 4.13 4.76 2dibA13 VAL 46 HB 0.39 -0.17 0.18 -0.04 2.12 2.48 2dibA13 VAL 46 HG13 0.26 0.03 -0.22 -0.04 0.97 0.99 2dibA13 VAL 46 HG23 0.30 -0.00 -0.19 -0.04 0.95 1.01 2dibA13 ASP 47 H 0.13 0.69 0.30 -0.55 8.40 8.97 2dibA13 ASP 47 HA 0.14 0.10 0.82 -0.75 4.63 4.94 2dibA13 ASP 47 HB2 0.41 0.00 -0.01 -0.04 2.71 3.07 2dibA13 ASP 47 HB3 0.26 0.01 0.17 -0.04 2.70 3.09 2dibA13 SER 48 H 0.08 0.38 0.21 -0.55 8.46 8.58 2dibA13 SER 48 HA 0.05 0.09 0.92 -0.75 4.49 4.81 2dibA13 SER 48 HB2 0.19 0.12 0.09 -0.04 3.95 4.31 2dibA13 SER 48 HB3 0.05 -0.10 -0.01 -0.04 3.93 3.83 2dibA13 ARG 49 H 0.01 0.11 0.12 -0.55 8.46 8.15 2dibA13 ARG 49 HA 0.02 0.34 1.03 -0.75 4.34 4.98 2dibA13 ARG 49 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 2dibA13 ARG 49 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 2dibA13 ARG 49 HG2 0.01 0.05 0.04 -0.04 1.67 1.74 2dibA13 ARG 49 HG3 0.03 -0.02 -0.14 -0.04 1.67 1.50 2dibA13 ARG 49 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2dibA13 ARG 49 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2dibA13 PRO 50 HA -0.00 0.17 0.39 -0.51 4.44 4.48 2dibA13 PRO 50 HB2 -0.02 0.02 0.18 -0.04 2.28 2.41 2dibA13 PRO 50 HB3 -0.01 0.08 0.14 -0.04 2.02 2.19 2dibA13 PRO 50 HG2 -0.04 -0.06 0.02 -0.04 2.03 1.90 2dibA13 PRO 50 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 2dibA13 PRO 50 HD2 -0.01 -0.18 0.25 -0.04 3.68 3.70 2dibA13 PRO 50 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 2dibA13 LEU 51 H -0.01 -0.02 -1.24 -0.55 8.37 6.55 2dibA13 LEU 51 HA -0.03 0.23 0.90 -0.75 4.35 4.70 2dibA13 LEU 51 HB2 -0.10 -0.03 -0.08 -0.04 1.64 1.39 2dibA13 LEU 51 HB3 -0.59 0.04 -0.05 -0.04 1.64 1.00 2dibA13 LEU 51 HG -0.16 -0.12 -0.14 -0.04 1.64 1.17 2dibA13 LEU 51 HD13 -0.66 0.01 -0.04 -0.04 0.93 0.20 2dibA13 LEU 51 HD23 -0.19 0.08 -0.21 -0.04 0.89 0.53 2dibA13 THR 52 H 0.07 0.06 -0.13 -0.55 8.28 7.73 2dibA13 THR 52 HA 0.09 0.21 0.80 -0.75 4.39 4.74 2dibA13 THR 52 HB 0.30 -0.04 -0.26 -0.04 4.32 4.29 2dibA13 THR 52 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 2dibA13 GLN 53 H 0.03 -0.02 0.12 -0.55 8.47 8.05 2dibA13 GLN 53 HA 0.01 0.28 0.97 -0.75 4.36 4.86 2dibA13 GLN 53 HB2 0.01 -0.04 0.05 -0.04 2.15 2.12 2dibA13 GLN 53 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 2dibA13 GLN 53 HG2 0.02 -0.10 -0.51 -0.04 2.40 1.78 2dibA13 GLN 53 HG3 0.01 -0.00 -0.09 -0.04 2.39 2.26 2dibA13 GLN 53 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2dibA13 GLN 53 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 2dibA13 VAL 54 H 0.00 0.02 0.07 -0.55 8.24 7.79 2dibA13 VAL 54 HA -0.02 0.34 0.58 -0.75 4.13 4.27 2dibA13 VAL 54 HB -0.01 0.09 0.15 -0.04 2.12 2.31 2dibA13 VAL 54 HG13 -0.00 0.01 -0.26 -0.04 0.97 0.69 2dibA13 VAL 54 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2dibA13 GLY 55 H -0.05 0.09 -0.36 -0.55 8.43 7.56 2dibA13 GLY 55 HA2 -0.18 -0.06 0.25 -0.51 4.01 3.51 2dibA13 GLY 55 HA3 -0.05 0.14 0.55 -0.51 4.01 4.14 2dibA13 GLY 56 H 0.06 0.18 0.15 -0.55 8.43 8.27 2dibA13 GLY 56 HA2 0.09 0.23 0.56 -0.51 4.01 4.38 2dibA13 GLY 56 HA3 0.20 0.03 0.25 -0.51 4.01 3.98 2dibA13 ASP 57 H 0.13 0.24 0.06 -0.55 8.40 8.29 2dibA13 ASP 57 HA 0.07 0.18 0.90 -0.75 4.63 5.03 2dibA13 ASP 57 HB2 0.06 0.00 -0.06 -0.04 2.71 2.68 2dibA13 ASP 57 HB3 0.07 0.05 0.16 -0.04 2.70 2.94 2dibA13 HIS 58 H -0.01 0.09 -0.19 -0.55 8.41 7.76 2dibA13 HIS 58 HA -0.16 0.31 0.89 -0.75 4.63 4.91 2dibA13 HIS 58 HB2 -0.33 -0.03 0.05 -0.04 3.26 2.91 2dibA13 HIS 58 HB3 -0.39 -0.11 0.25 -0.04 3.20 2.91 2dibA13 HIS 58 HD2 -0.05 -0.13 -0.32 -0.04 6.97 6.43 2dibA13 HIS 58 HE1 -0.01 0.05 -0.00 -0.04 7.75 7.74 2dibA13 ILE 59 H -0.19 0.13 -0.28 -0.55 8.25 7.36 2dibA13 ILE 59 HA -0.27 0.26 0.94 -0.75 4.18 4.35 2dibA13 ILE 59 HB -0.29 -0.01 -0.04 -0.04 1.89 1.50 2dibA13 ILE 59 HG12 -1.01 -0.18 -0.30 -0.04 1.49 -0.04 2dibA13 ILE 59 HG13 -2.13 -0.02 -0.16 -0.04 1.21 -1.13 2dibA13 ILE 59 HG23 -0.13 0.01 -0.19 -0.04 0.93 0.57 2dibA13 ILE 59 HD13 -0.56 0.05 -0.17 -0.04 0.88 0.17 2dibA13 LYS 60 H -0.07 0.27 0.16 -0.55 8.42 8.22 2dibA13 LYS 60 HA -0.04 0.11 0.76 -0.75 4.32 4.39 2dibA13 LYS 60 HB2 -0.07 0.05 -0.20 -0.04 1.87 1.61 2dibA13 LYS 60 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 2dibA13 LYS 60 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.30 2dibA13 LYS 60 HG3 -0.00 0.07 -0.21 -0.04 1.46 1.27 2dibA13 LYS 60 HD2 -0.06 0.01 0.09 -0.04 1.69 1.70 2dibA13 LYS 60 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.57 2dibA13 LYS 60 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2dibA13 LYS 60 HE3 -0.05 0.06 0.07 -0.04 2.99 3.04 2dibA13 ALA 61 H 0.00 0.21 0.13 -0.55 8.40 8.20 2dibA13 ALA 61 HA 0.08 0.41 0.93 -0.75 4.34 5.01 2dibA13 ALA 61 HB3 0.13 -0.03 -0.16 -0.04 1.41 1.31 2dibA13 HIS 62 H 0.10 0.22 0.09 -0.55 8.41 8.27 2dibA13 HIS 62 HA -0.04 0.13 0.82 -0.75 4.63 4.79 2dibA13 HIS 62 HB2 -0.03 0.03 -0.16 -0.04 3.26 3.07 2dibA13 HIS 62 HB3 -0.02 -0.02 0.15 -0.04 3.20 3.27 2dibA13 HIS 62 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.84 2dibA13 HIS 62 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.66 2dibA13 ILE 63 H -0.08 0.22 0.07 -0.55 8.25 7.91 2dibA13 ILE 63 HA -0.02 0.09 0.46 -0.75 4.18 3.96 2dibA13 ILE 63 HB -0.20 0.02 0.11 -0.04 1.89 1.78 2dibA13 ILE 63 HG12 -0.50 0.03 -0.14 -0.04 1.49 0.84 2dibA13 ILE 63 HG13 -0.22 -0.12 -0.16 -0.04 1.21 0.67 2dibA13 ILE 63 HG23 -0.23 -0.04 -0.16 -0.04 0.93 0.46 2dibA13 ILE 63 HD13 -0.86 0.06 -0.18 -0.04 0.88 -0.14 2dibA13 ALA 64 H 0.03 0.11 -0.01 -0.55 8.40 7.98 2dibA13 ALA 64 HA 0.04 0.25 0.98 -0.75 4.34 4.86 2dibA13 ALA 64 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2dibA13 ASN 65 H -0.09 0.48 0.08 -0.55 8.53 8.46 2dibA13 ASN 65 HA -0.08 0.11 0.30 -0.75 4.76 4.33 2dibA13 ASN 65 HB2 -0.08 0.06 -0.01 -0.04 2.88 2.81 2dibA13 ASN 65 HB3 -0.06 -0.05 -0.04 -0.04 2.79 2.60 2dibA13 ASN 65 HD21 -0.18 -0.04 -0.21 -0.04 7.03 6.55 2dibA13 ASN 65 HD22 -0.89 -0.08 -0.21 -0.04 7.74 6.52 2dibA13 PRO 66 HA 0.05 0.17 0.40 -0.51 4.44 4.55 2dibA13 PRO 66 HB2 0.05 0.01 0.08 -0.04 2.28 2.38 2dibA13 PRO 66 HB3 0.06 0.18 0.16 -0.04 2.02 2.39 2dibA13 PRO 66 HG2 0.09 0.03 -0.12 -0.04 2.03 1.99 2dibA13 PRO 66 HG3 0.12 -0.13 -0.05 -0.04 2.03 1.92 2dibA13 PRO 66 HD2 0.13 0.01 -0.03 -0.04 3.68 3.75 2dibA13 PRO 66 HD3 0.49 0.22 -0.29 -0.04 3.65 4.03 2dibA13 SER 67 H 0.04 -0.13 -0.79 -0.55 8.46 7.03 2dibA13 SER 67 HA 0.04 0.25 0.83 -0.75 4.49 4.86 2dibA13 SER 67 HB2 0.05 -0.11 -0.02 -0.04 3.95 3.83 2dibA13 SER 67 HB3 0.05 0.02 -0.02 -0.04 3.93 3.93 2dibA13 GLY 68 H 0.03 0.07 -0.15 -0.55 8.43 7.82 2dibA13 GLY 68 HA2 0.03 0.08 0.28 -0.51 4.01 3.89 2dibA13 GLY 68 HA3 0.03 0.19 0.81 -0.51 4.01 4.53 2dibA13 ALA 69 H 0.06 -0.03 -0.08 -0.55 8.40 7.80 2dibA13 ALA 69 HA 0.10 0.14 0.40 -0.75 4.34 4.22 2dibA13 ALA 69 HB3 0.23 0.01 0.01 -0.04 1.41 1.62 2dibA13 SER 70 H 0.16 0.20 0.16 -0.55 8.46 8.44 2dibA13 SER 70 HA -0.04 0.12 0.87 -0.75 4.49 4.68 2dibA13 SER 70 HB2 -0.08 0.15 0.08 -0.04 3.95 4.05 2dibA13 SER 70 HB3 0.09 0.07 -0.07 -0.04 3.93 3.98 2dibA13 THR 71 H -0.17 0.17 -0.00 -0.55 8.28 7.72 2dibA13 THR 71 HA 0.02 0.11 0.72 -0.75 4.39 4.49 2dibA13 THR 71 HB -0.22 -0.04 -0.02 -0.04 4.32 4.01 2dibA13 THR 71 HG23 0.14 0.03 -0.34 -0.04 1.22 1.01 2dibA13 GLU 72 H 0.17 0.14 0.18 -0.55 8.60 8.55 2dibA13 GLU 72 HA -0.06 0.03 0.41 -0.75 4.29 3.91 2dibA13 GLU 72 HB2 0.11 0.01 0.17 -0.04 2.09 2.34 2dibA13 GLU 72 HB3 0.32 -0.02 0.09 -0.04 1.99 2.34 2dibA13 GLU 72 HG2 -0.56 0.09 -0.09 -0.04 2.34 1.75 2dibA13 GLU 72 HG3 -0.17 -0.01 0.09 -0.04 2.34 2.21 2dibA13 CYS 73 H -0.13 0.14 0.24 -0.55 8.50 8.20 2dibA13 CYS 73 HA 0.20 0.19 0.80 -0.75 4.58 5.02 2dibA13 CYS 73 HB2 0.05 -0.09 -0.08 -0.04 2.97 2.81 2dibA13 CYS 73 HB3 -0.01 -0.00 -0.07 -0.04 2.97 2.84 2dibA13 PHE 74 H 0.31 0.37 0.15 -0.55 8.34 8.62 2dibA13 PHE 74 HA -0.00 0.17 1.01 -0.75 4.62 5.04 2dibA13 PHE 74 HB2 0.00 0.13 0.29 -0.04 3.15 3.54 2dibA13 PHE 74 HB3 -0.01 0.00 0.06 -0.04 3.06 3.07 2dibA13 PHE 74 HD2 0.03 0.09 -0.07 -0.04 7.28 7.29 2dibA13 PHE 74 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.28 2dibA13 PHE 74 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 2dibA13 VAL 75 H -0.01 0.21 0.08 -0.55 8.24 7.97 2dibA13 VAL 75 HA -0.01 -0.00 0.52 -0.75 4.13 3.88 2dibA13 VAL 75 HB -0.01 0.06 0.12 -0.04 2.12 2.24 2dibA13 VAL 75 HG13 0.02 -0.04 -0.16 -0.04 0.97 0.75 2dibA13 VAL 75 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 2dibA13 THR 76 H -0.01 0.28 0.11 -0.55 8.28 8.12 2dibA13 THR 76 HA 0.03 0.14 0.94 -0.75 4.39 4.74 2dibA13 THR 76 HB -0.02 0.12 0.27 -0.04 4.32 4.64 2dibA13 THR 76 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.04 2dibA13 ASP 77 H 0.04 0.24 0.15 -0.55 8.40 8.28 2dibA13 ASP 77 HA 0.00 0.08 0.92 -0.75 4.63 4.88 2dibA13 ASP 77 HB2 0.15 0.12 0.20 -0.04 2.71 3.13 2dibA13 ASP 77 HB3 0.05 0.09 0.23 -0.04 2.70 3.03 2dibA13 ASN 78 H -0.08 0.35 0.30 -0.55 8.53 8.56 2dibA13 ASN 78 HA -0.02 0.22 0.52 -0.75 4.76 4.73 2dibA13 ASN 78 HB2 -0.05 -0.13 0.13 -0.04 2.88 2.79 2dibA13 ASN 78 HB3 -0.02 0.08 0.16 -0.04 2.79 2.96 2dibA13 ASN 78 HD21 -0.05 -0.06 -0.10 -0.04 7.03 6.78 2dibA13 ASN 78 HD22 -0.04 0.05 -0.09 -0.04 7.74 7.63 2dibA13 ALA 79 H -0.04 0.01 -0.81 -0.55 8.40 7.01 2dibA13 ALA 79 HA -0.03 0.03 0.16 -0.75 4.34 3.75 2dibA13 ALA 79 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2dibA13 ASP 80 H -0.07 -0.29 -0.60 -0.55 8.40 6.89 2dibA13 ASP 80 HA -0.02 0.30 0.93 -0.75 4.63 5.08 2dibA13 ASP 80 HB2 -0.01 0.04 0.07 -0.04 2.71 2.76 2dibA13 ASP 80 HB3 -0.02 0.24 -0.06 -0.04 2.70 2.81 2dibA13 GLY 81 H -0.12 -0.19 0.08 -0.55 8.43 7.65 2dibA13 GLY 81 HA2 -0.09 -0.23 0.09 -0.51 4.01 3.26 2dibA13 GLY 81 HA3 -0.05 0.37 0.62 -0.51 4.01 4.44 2dibA13 THR 82 H -0.15 -0.10 0.18 -0.55 8.28 7.66 2dibA13 THR 82 HA -0.18 0.36 1.11 -0.75 4.39 4.93 2dibA13 THR 82 HB -0.03 0.05 0.10 -0.04 4.32 4.41 2dibA13 THR 82 HG23 0.08 -0.00 -0.19 -0.04 1.22 1.07 2dibA13 TYR 83 H 0.04 0.44 0.38 -0.55 8.29 8.60 2dibA13 TYR 83 HA -0.03 0.13 1.05 -0.75 4.56 4.96 2dibA13 TYR 83 HB2 0.01 -0.02 0.04 -0.04 3.06 3.05 2dibA13 TYR 83 HB3 -0.03 0.01 -0.06 -0.04 2.98 2.86 2dibA13 TYR 83 HD2 0.06 0.05 -0.06 -0.04 7.15 7.16 2dibA13 TYR 83 HE2 0.17 0.06 -0.15 -0.04 6.85 6.89 2dibA13 GLN 84 H 0.00 0.59 0.23 -0.55 8.47 8.75 2dibA13 GLN 84 HA -0.25 0.44 1.21 -0.75 4.36 5.00 2dibA13 GLN 84 HB2 -0.08 -0.09 -0.01 -0.04 2.15 1.93 2dibA13 GLN 84 HB3 -0.07 0.09 0.26 -0.04 2.02 2.27 2dibA13 GLN 84 HG2 -0.08 -0.03 -0.07 -0.04 2.40 2.18 2dibA13 GLN 84 HG3 -0.16 0.01 -0.23 -0.04 2.39 1.97 2dibA13 GLN 84 HE21 -0.03 -0.03 -0.12 -0.04 6.97 6.75 2dibA13 GLN 84 HE22 -0.04 -0.03 -0.07 -0.04 7.69 7.50 2dibA13 VAL 85 H -0.80 0.29 0.14 -0.55 8.24 7.32 2dibA13 VAL 85 HA -0.13 0.38 0.98 -0.75 4.13 4.61 2dibA13 VAL 85 HB -1.26 -0.05 -0.00 -0.04 2.12 0.77 2dibA13 VAL 85 HG13 0.14 0.02 -0.30 -0.04 0.97 0.79 2dibA13 VAL 85 HG23 -0.14 -0.02 -0.23 -0.04 0.95 0.52 2dibA13 GLU 86 H 0.05 0.78 0.37 -0.55 8.60 9.25 2dibA13 GLU 86 HA -0.05 0.25 1.15 -0.75 4.29 4.89 2dibA13 GLU 86 HB2 -0.08 -0.04 -0.12 -0.04 2.09 1.81 2dibA13 GLU 86 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 2dibA13 GLU 86 HG2 -0.12 0.05 -0.24 -0.04 2.34 1.99 2dibA13 GLU 86 HG3 -0.12 -0.03 -0.29 -0.04 2.34 1.86 2dibA13 TYR 87 H -0.19 0.81 0.41 -0.55 8.29 8.77 2dibA13 TYR 87 HA 0.14 0.16 0.73 -0.75 4.56 4.83 2dibA13 TYR 87 HB2 0.10 0.10 -0.07 -0.04 3.06 3.15 2dibA13 TYR 87 HB3 0.14 -0.12 -0.26 -0.04 2.98 2.70 2dibA13 TYR 87 HD2 0.10 -0.06 -0.35 -0.04 7.15 6.80 2dibA13 TYR 87 HE2 0.12 0.03 -0.09 -0.04 6.85 6.88 2dibA13 THR 88 H 0.21 0.19 0.09 -0.55 8.28 8.22 2dibA13 THR 88 HA -0.04 0.51 1.11 -0.75 4.39 5.21 2dibA13 THR 88 HB 0.10 -0.07 0.12 -0.04 4.32 4.43 2dibA13 THR 88 HG23 0.04 -0.01 -0.31 -0.04 1.22 0.90 2dibA13 PRO 89 HA -0.23 -0.03 0.45 -0.51 4.44 4.11 2dibA13 PRO 89 HB2 0.13 0.03 0.03 -0.04 2.28 2.43 2dibA13 PRO 89 HB3 0.20 -0.00 0.06 -0.04 2.02 2.24 2dibA13 PRO 89 HG2 0.10 0.12 0.08 -0.04 2.03 2.29 2dibA13 PRO 89 HG3 0.24 0.06 0.09 -0.04 2.03 2.38 2dibA13 PRO 89 HD2 -0.04 0.34 0.35 -0.04 3.68 4.29 2dibA13 PRO 89 HD3 -0.00 0.14 -0.01 -0.04 3.65 3.74 2dibA13 PHE 90 H -0.93 0.16 0.15 -0.55 8.34 7.17 2dibA13 PHE 90 HA 0.05 0.11 0.75 -0.75 4.62 4.77 2dibA13 PHE 90 HB2 0.02 0.02 0.22 -0.04 3.15 3.38 2dibA13 PHE 90 HB3 0.03 0.06 0.08 -0.04 3.06 3.19 2dibA13 PHE 90 HD2 0.02 0.07 0.01 -0.04 7.28 7.34 2dibA13 PHE 90 HE2 0.00 -0.04 0.01 -0.04 7.38 7.31 2dibA13 PHE 90 HZ -0.01 0.08 -0.08 -0.04 7.32 7.27 2dibA13 GLU 91 H -0.00 0.23 -0.66 -0.55 8.60 7.61 2dibA13 GLU 91 HA 0.11 0.08 0.46 -0.75 4.29 4.18 2dibA13 GLU 91 HB2 -0.13 -0.13 -0.22 -0.04 2.09 1.57 2dibA13 GLU 91 HB3 0.06 0.05 -0.19 -0.04 1.99 1.87 2dibA13 GLU 91 HG2 0.14 0.06 0.18 -0.04 2.34 2.68 2dibA13 GLU 91 HG3 0.31 0.05 -0.21 -0.04 2.34 2.45 2dibA13 LYS 92 H 0.09 0.15 0.04 -0.55 8.42 8.15 2dibA13 LYS 92 HA 0.13 0.07 0.50 -0.75 4.32 4.26 2dibA13 LYS 92 HB2 0.07 0.02 0.13 -0.04 1.87 2.04 2dibA13 LYS 92 HB3 0.07 0.06 -0.09 -0.04 1.79 1.79 2dibA13 LYS 92 HG2 0.09 -0.05 -0.10 -0.04 1.46 1.36 2dibA13 LYS 92 HG3 0.08 -0.04 0.01 -0.04 1.46 1.47 2dibA13 LYS 92 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 2dibA13 LYS 92 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 2dibA13 LYS 92 HE2 0.05 -0.00 0.02 -0.04 2.99 3.02 2dibA13 LYS 92 HE3 0.03 0.02 -0.01 -0.04 2.99 3.00 2dibA13 GLY 93 H 0.09 0.25 0.29 -0.55 8.43 8.51 2dibA13 GLY 93 HA2 0.02 0.07 0.34 -0.51 4.01 3.94 2dibA13 GLY 93 HA3 0.09 0.08 0.42 -0.51 4.01 4.09 2dibA13 LEU 94 H -0.02 0.15 0.15 -0.55 8.37 8.11 2dibA13 LEU 94 HA -0.27 0.34 0.71 -0.75 4.35 4.38 2dibA13 LEU 94 HB2 -0.05 -0.02 -0.01 -0.04 1.64 1.52 2dibA13 LEU 94 HB3 -0.02 -0.02 0.16 -0.04 1.64 1.72 2dibA13 LEU 94 HG -0.02 0.04 -0.38 -0.04 1.64 1.24 2dibA13 LEU 94 HD13 -0.05 0.02 -0.23 -0.04 0.93 0.62 2dibA13 LEU 94 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2dibA13 HIS 95 H -0.46 0.36 0.28 -0.55 8.41 8.04 2dibA13 HIS 95 HA -0.02 0.36 0.85 -0.75 4.63 5.07 2dibA13 HIS 95 HB2 -0.06 -0.08 -0.12 -0.04 3.26 2.96 2dibA13 HIS 95 HB3 -0.06 -0.07 -0.40 -0.04 3.20 2.62 2dibA13 HIS 95 HD2 0.00 -0.04 -0.02 -0.04 6.97 6.87 2dibA13 HIS 95 HE1 -0.00 0.03 -0.10 -0.04 7.75 7.64 2dibA13 VAL 96 H 0.07 0.50 0.23 -0.55 8.24 8.50 2dibA13 VAL 96 HA 0.03 0.44 1.02 -0.75 4.13 4.86 2dibA13 VAL 96 HB 0.00 -0.02 0.22 -0.04 2.12 2.28 2dibA13 VAL 96 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 2dibA13 VAL 96 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 2dibA13 VAL 97 H 0.06 0.36 0.06 -0.55 8.24 8.17 2dibA13 VAL 97 HA 0.03 0.29 0.70 -0.75 4.13 4.39 2dibA13 VAL 97 HB 0.09 -0.01 0.04 -0.04 2.12 2.20 2dibA13 VAL 97 HG13 0.02 -0.03 -0.34 -0.04 0.97 0.59 2dibA13 VAL 97 HG23 -0.10 0.01 -0.19 -0.04 0.95 0.63 2dibA13 GLU 98 H 0.05 0.42 0.22 -0.55 8.60 8.74 2dibA13 GLU 98 HA -0.01 0.09 0.94 -0.75 4.29 4.55 2dibA13 GLU 98 HB2 -0.02 0.03 0.17 -0.04 2.09 2.23 2dibA13 GLU 98 HB3 -0.02 0.03 -0.05 -0.04 1.99 1.91 2dibA13 GLU 98 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.25 2dibA13 GLU 98 HG3 -0.04 -0.02 -0.23 -0.04 2.34 2.01 2dibA13 VAL 99 H 0.02 0.17 0.18 -0.55 8.24 8.06 2dibA13 VAL 99 HA 0.08 0.35 0.97 -0.75 4.13 4.78 2dibA13 VAL 99 HB 0.16 -0.02 0.06 -0.04 2.12 2.27 2dibA13 VAL 99 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.91 2dibA13 VAL 99 HG23 0.27 0.01 -0.21 -0.04 0.95 0.98 2dibA13 THR 100 H 0.04 0.35 0.18 -0.55 8.28 8.30 2dibA13 THR 100 HA 0.05 0.21 0.61 -0.75 4.39 4.50 2dibA13 THR 100 HB 0.02 -0.10 -0.27 -0.04 4.32 3.93 2dibA13 THR 100 HG23 0.00 0.09 -0.37 -0.04 1.22 0.91 2dibA13 TYR 101 H 0.15 0.77 0.12 -0.55 8.29 8.79 2dibA13 TYR 101 HA -0.01 0.23 0.96 -0.75 4.56 4.98 2dibA13 TYR 101 HB2 0.00 -0.07 -0.02 -0.04 3.06 2.93 2dibA13 TYR 101 HB3 0.02 0.11 0.13 -0.04 2.98 3.20 2dibA13 TYR 101 HD2 0.00 0.02 -0.36 -0.04 7.15 6.78 2dibA13 TYR 101 HE2 0.15 0.02 -0.14 -0.04 6.85 6.84 2dibA13 ASP 102 H -0.11 0.47 0.23 -0.55 8.40 8.45 2dibA13 ASP 102 HA 0.18 0.03 0.33 -0.75 4.63 4.41 2dibA13 ASP 102 HB2 0.31 -0.08 -0.16 -0.04 2.71 2.74 2dibA13 ASP 102 HB3 0.26 0.19 0.16 -0.04 2.70 3.27 2dibA13 ASP 103 H 0.01 0.10 -0.27 -0.55 8.40 7.69 2dibA13 ASP 103 HA 0.01 -0.01 0.14 -0.75 4.63 4.02 2dibA13 ASP 103 HB2 0.04 0.26 0.12 -0.04 2.71 3.09 2dibA13 ASP 103 HB3 0.01 -0.00 0.13 -0.04 2.70 2.80 2dibA13 VAL 104 H 0.08 -0.02 -0.80 -0.55 8.24 6.94 2dibA13 VAL 104 HA 0.03 0.21 0.77 -0.75 4.13 4.39 2dibA13 VAL 104 HB 0.09 0.11 -0.00 -0.04 2.12 2.28 2dibA13 VAL 104 HG13 0.03 0.02 -0.12 -0.04 0.97 0.85 2dibA13 VAL 104 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.67 2dibA13 PRO 105 HA 0.01 0.13 0.63 -0.51 4.44 4.71 2dibA13 PRO 105 HB2 -0.03 0.15 -0.00 -0.04 2.28 2.35 2dibA13 PRO 105 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2dibA13 PRO 105 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 2dibA13 PRO 105 HG3 -0.01 0.03 0.03 -0.04 2.03 2.03 2dibA13 PRO 105 HD2 0.01 0.14 0.20 -0.04 3.68 3.98 2dibA13 PRO 105 HD3 0.01 0.12 0.02 -0.04 3.65 3.75 2dibA13 ILE 106 H -0.02 0.12 0.25 -0.55 8.25 8.05 2dibA13 ILE 106 HA -0.01 0.46 0.88 -0.75 4.18 4.75 2dibA13 ILE 106 HB 0.00 -0.00 0.10 -0.04 1.89 1.95 2dibA13 ILE 106 HG12 0.03 0.05 0.09 -0.04 1.49 1.62 2dibA13 ILE 106 HG13 -0.13 -0.20 0.13 -0.04 1.21 0.98 2dibA13 ILE 106 HG23 0.06 -0.01 -0.02 -0.04 0.93 0.92 2dibA13 ILE 106 HD13 0.20 0.01 -0.09 -0.04 0.88 0.96 2dibA13 PRO 107 HA -0.05 0.14 0.43 -0.51 4.44 4.44 2dibA13 PRO 107 HB2 -0.02 0.01 0.15 -0.04 2.28 2.38 2dibA13 PRO 107 HB3 -0.02 0.01 0.20 -0.04 2.02 2.17 2dibA13 PRO 107 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 2dibA13 PRO 107 HG3 -0.01 0.07 0.29 -0.04 2.03 2.34 2dibA13 PRO 107 HD2 -0.00 -0.04 0.27 -0.04 3.68 3.87 2dibA13 PRO 107 HD3 -0.01 0.37 0.46 -0.04 3.65 4.42 2dibA13 ASN 108 H -0.12 -0.14 -0.81 -0.55 8.53 6.92 2dibA13 ASN 108 HA -0.13 0.21 0.81 -0.75 4.76 4.90 2dibA13 ASN 108 HB2 -0.15 -0.09 -0.08 -0.04 2.88 2.52 2dibA13 ASN 108 HB3 0.05 -0.01 0.03 -0.04 2.79 2.82 2dibA13 ASN 108 HD21 0.02 0.07 -0.10 -0.04 7.03 6.98 2dibA13 ASN 108 HD22 0.04 0.03 -0.10 -0.04 7.74 7.67 2dibA13 SER 109 H -0.33 0.05 -0.05 -0.55 8.46 7.58 2dibA13 SER 109 HA -0.79 0.06 0.31 -0.75 4.49 3.32 2dibA13 SER 109 HB2 -0.21 0.05 0.23 -0.04 3.95 3.99 2dibA13 SER 109 HB3 -0.20 0.00 0.19 -0.04 3.93 3.88 2dibA13 PRO 110 HA -0.18 -0.01 0.46 -0.51 4.44 4.20 2dibA13 PRO 110 HB2 -0.05 0.10 -0.06 -0.04 2.28 2.23 2dibA13 PRO 110 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.88 2dibA13 PRO 110 HG2 -0.07 0.05 0.02 -0.04 2.03 1.98 2dibA13 PRO 110 HG3 -0.06 -0.00 0.04 -0.04 2.03 1.97 2dibA13 PRO 110 HD2 -0.10 0.13 0.27 -0.04 3.68 3.94 2dibA13 PRO 110 HD3 -0.09 0.04 0.18 -0.04 3.65 3.75 2dibA13 PHE 111 H 0.00 0.59 0.33 -0.55 8.34 8.71 2dibA13 PHE 111 HA -0.05 0.30 0.82 -0.75 4.62 4.93 2dibA13 PHE 111 HB2 -0.11 -0.07 0.13 -0.04 3.15 3.06 2dibA13 PHE 111 HB3 -0.10 0.04 0.06 -0.04 3.06 3.01 2dibA13 PHE 111 HD2 -0.10 0.02 -0.03 -0.04 7.28 7.13 2dibA13 PHE 111 HE2 -0.06 -0.03 -0.10 -0.04 7.38 7.14 2dibA13 PHE 111 HZ -0.04 -0.03 -0.16 -0.04 7.32 7.05 2dibA13 LYS 112 H 0.17 0.23 0.14 -0.55 8.42 8.41 2dibA13 LYS 112 HA 0.02 0.33 0.95 -0.75 4.32 4.87 2dibA13 LYS 112 HB2 0.03 0.00 0.11 -0.04 1.87 1.98 2dibA13 LYS 112 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.70 2dibA13 LYS 112 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 2dibA13 LYS 112 HG3 0.01 0.13 -0.35 -0.04 1.46 1.21 2dibA13 LYS 112 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 2dibA13 LYS 112 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 2dibA13 LYS 112 HE2 -0.01 0.05 -0.11 -0.04 2.99 2.87 2dibA13 LYS 112 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2dibA13 VAL 113 H -0.04 0.40 0.13 -0.55 8.24 8.18 2dibA13 VAL 113 HA -0.03 0.29 0.77 -0.75 4.13 4.40 2dibA13 VAL 113 HB -0.04 -0.10 0.16 -0.04 2.12 2.11 2dibA13 VAL 113 HG13 0.04 0.02 -0.25 -0.04 0.97 0.74 2dibA13 VAL 113 HG23 0.01 0.07 -0.18 -0.04 0.95 0.81 2dibA13 ALA 114 H -0.04 0.34 0.02 -0.55 8.40 8.18 2dibA13 ALA 114 HA -0.11 0.03 0.50 -0.75 4.34 4.00 2dibA13 ALA 114 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2dibA13 VAL 115 H -0.16 0.47 0.12 -0.55 8.24 8.12 2dibA13 VAL 115 HA 0.04 0.03 0.33 -0.75 4.13 3.78 2dibA13 VAL 115 HB 0.05 -0.28 0.21 -0.04 2.12 2.05 2dibA13 VAL 115 HG13 0.14 0.02 -0.30 -0.04 0.97 0.80 2dibA13 VAL 115 HG23 0.04 0.04 0.01 -0.04 0.95 1.00 2dibA13 THR 116 H 0.20 0.18 0.06 -0.55 8.28 8.17 2dibA13 THR 116 HA 0.07 0.14 0.83 -0.75 4.39 4.67 2dibA13 THR 116 HB 0.07 0.09 -0.13 -0.04 4.32 4.30 2dibA13 THR 116 HG23 0.18 0.01 -0.07 -0.04 1.22 1.30 2dibA13 GLU 117 H 0.02 0.14 0.09 -0.55 8.60 8.31 2dibA13 GLU 117 HA -0.01 -0.06 0.37 -0.75 4.29 3.84 2dibA13 GLU 117 HB2 -0.03 -0.02 0.18 -0.04 2.09 2.19 2dibA13 GLU 117 HB3 -0.06 0.09 0.02 -0.04 1.99 2.00 2dibA13 GLU 117 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 2dibA13 GLU 117 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2dibA13 GLY 118 H -0.16 0.04 0.16 -0.55 8.43 7.92 2dibA13 GLY 118 HA2 -0.72 0.20 0.92 -0.51 4.01 3.90 2dibA13 GLY 118 HA3 -2.28 -0.05 0.43 -0.51 4.01 1.60 2dibA13 CYS 119 H -0.35 0.11 0.16 -0.55 8.50 7.88 2dibA13 CYS 119 HA -0.07 0.22 0.92 -0.75 4.58 4.89 2dibA13 CYS 119 HB2 0.02 0.01 0.06 -0.04 2.97 3.02 2dibA13 CYS 119 HB3 -0.04 0.00 -0.02 -0.04 2.97 2.87 2dibA13 GLN 120 H 0.01 0.18 0.13 -0.55 8.47 8.25 2dibA13 GLN 120 HA 0.06 0.30 0.72 -0.75 4.36 4.69 2dibA13 GLN 120 HB2 0.02 -0.09 -0.03 -0.04 2.15 2.01 2dibA13 GLN 120 HB3 0.03 0.09 0.01 -0.04 2.02 2.11 2dibA13 GLN 120 HG2 0.06 0.25 -0.10 -0.04 2.40 2.57 2dibA13 GLN 120 HG3 0.03 -0.15 -0.93 -0.04 2.39 1.30 2dibA13 GLN 120 HE21 -0.01 0.01 -0.20 -0.04 6.97 6.73 2dibA13 GLN 120 HE22 0.01 -0.04 -0.10 -0.04 7.69 7.52 2dibA13 PRO 121 HA 0.02 -0.02 0.49 -0.51 4.44 4.41 2dibA13 PRO 121 HB2 0.01 0.10 -0.01 -0.04 2.28 2.34 2dibA13 PRO 121 HB3 0.01 -0.04 0.12 -0.04 2.02 2.08 2dibA13 PRO 121 HG2 0.02 -0.02 0.10 -0.04 2.03 2.09 2dibA13 PRO 121 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 2dibA13 PRO 121 HD2 0.04 0.12 0.29 -0.04 3.68 4.10 2dibA13 PRO 121 HD3 0.04 0.14 0.21 -0.04 3.65 4.00 2dibA13 SER 122 H 0.01 0.05 0.20 -0.55 8.46 8.17 2dibA13 SER 122 HA 0.01 0.13 0.63 -0.75 4.49 4.51 2dibA13 SER 122 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 2dibA13 SER 122 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 2dibA13 SER 123 H 0.00 0.16 0.19 -0.55 8.46 8.27 2dibA13 SER 123 HA 0.00 0.20 0.92 -0.75 4.49 4.86 2dibA13 SER 123 HB2 0.01 0.05 -0.07 -0.04 3.95 3.89 2dibA13 SER 123 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2dibA13 GLY 124 H 0.00 0.24 0.15 -0.55 8.43 8.27 2dibA13 GLY 124 HA2 0.00 0.11 0.51 -0.51 4.01 4.12 2dibA13 GLY 124 HA3 0.00 0.05 0.25 -0.51 4.01 3.80 2dibA13 PRO 125 HA -0.00 0.03 0.48 -0.51 4.44 4.44 2dibA13 PRO 125 HB2 -0.00 0.07 -0.03 -0.04 2.28 2.29 2dibA13 PRO 125 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2dibA13 PRO 125 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 2dibA13 PRO 125 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2dibA13 PRO 125 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 2dibA13 PRO 125 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 2dibA13 SER 126 H -0.00 0.13 0.21 -0.55 8.46 8.26 2dibA13 SER 126 HA -0.00 0.15 0.81 -0.75 4.49 4.69 2dibA13 SER 126 HB2 -0.00 0.15 0.06 -0.04 3.95 4.12 2dibA13 SER 126 HB3 -0.00 -0.13 0.10 -0.04 3.93 3.86 2dibA13 SER 127 H -0.00 0.12 0.13 -0.55 8.46 8.17 2dibA13 SER 127 HA -0.00 0.09 0.38 -0.75 4.49 4.20 2dibA13 SER 127 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 2dibA13 SER 127 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 2dibA13 GLY 128 H -0.00 0.05 -0.23 -0.55 8.43 7.70 2dibA13 GLY 128 HA2 -0.00 0.27 0.58 -0.51 4.01 4.35 2dibA13 GLY 128 HA3 -0.00 0.04 0.10 -0.51 4.01 3.64