============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 14 0.840 -1.934 3.824 10.594 -99.200 -91.000 PHE 18 1.000 -8.307 5.213 0.884 -99.200 -91.000 HIS 24 0.900 -5.500 6.438 -17.568 -99.200 -91.000 PHE 26 1.000 -0.936 13.012 -10.029 -99.200 -91.000 TYR 51 0.840 -6.248 18.923 8.741 -99.200 -91.000 TYR 57 0.840 0.376 6.866 5.400 -99.200 -91.000 PHE 58 1.000 2.397 -1.294 7.390 -99.200 -91.000 TYR 60 0.840 -3.339 -7.287 4.229 -99.200 -91.000 PHE 68 1.000 -4.139 -8.444 -5.672 -99.200 -91.000 TRP 76 1.040 1.334 17.701 -0.403 -99.200 -91.000 TRP6 76 1.020 -0.641 17.984 0.861 -99.200 -91.000 TYR 79 0.840 0.706 17.759 -13.708 -99.200 -91.000 TYR 80 0.840 -4.327 21.758 -10.632 -99.200 -91.000 HIS 90 0.900 3.505 -2.491 -6.526 -99.200 -91.000 PHE 99 1.000 -5.608 -2.133 -10.711 -99.200 -91.000 TYR 100 0.840 -5.417 3.100 -15.950 -99.200 -91.000 TYR 111 0.840 4.511 7.758 7.618 -99.200 -91.000 TYR 118 0.840 14.569 11.233 -8.405 -99.200 -91.000 HIS 129 0.900 12.693 -3.407 -6.071 -99.200 -91.000 TYR 144 0.840 0.308 -4.448 11.801 -99.200 -91.000 TYR 147 0.840 -7.321 -4.923 10.560 -99.200 -91.000 PHE 152 1.000 -13.788 -0.843 3.021 -99.200 -91.000 PHE 153 1.000 -9.738 -5.634 2.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n08A1 ARG 9 HA -0.02 -0.04 0.21 -0.75 4.34 3.73 1n08A1 ARG 9 HB2 -0.03 -0.07 -0.01 -0.04 1.90 1.75 1n08A1 ARG 9 HB3 -0.04 0.15 -0.10 -0.04 1.80 1.77 1n08A1 ARG 9 HG2 -0.03 0.01 0.02 -0.04 1.67 1.64 1n08A1 ARG 9 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.56 1n08A1 ARG 9 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.08 1n08A1 ARG 9 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.07 1n08A1 PRO 10 HA -0.03 0.01 0.51 -0.51 4.44 4.42 1n08A1 PRO 10 HB2 -0.04 0.15 0.14 -0.04 2.28 2.49 1n08A1 PRO 10 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.08 1n08A1 PRO 10 HG2 -0.04 0.04 0.03 -0.04 2.03 2.01 1n08A1 PRO 10 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 1n08A1 PRO 10 HD2 -0.03 0.09 0.17 -0.04 3.68 3.87 1n08A1 PRO 10 HD3 -0.02 0.08 0.16 -0.04 3.65 3.83 1n08A1 GLU 11 H -0.04 0.09 0.17 -0.55 8.60 8.28 1n08A1 GLU 11 HA -0.06 0.18 0.64 -0.75 4.29 4.30 1n08A1 GLU 11 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.05 1n08A1 GLU 11 HB3 -0.05 -0.01 0.11 -0.04 1.99 2.01 1n08A1 GLU 11 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.32 1n08A1 GLU 11 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.24 1n08A1 ILE 12 H -0.07 0.19 -0.19 -0.55 8.25 7.63 1n08A1 ILE 12 HA -0.17 0.17 0.57 -0.75 4.18 4.00 1n08A1 ILE 12 HB -0.09 0.04 -0.22 -0.04 1.89 1.57 1n08A1 ILE 12 HG12 -0.12 0.09 -0.14 -0.04 1.49 1.29 1n08A1 ILE 12 HG13 -0.20 0.00 -0.01 -0.04 1.21 0.95 1n08A1 ILE 12 HG23 -0.05 -0.04 -0.12 -0.04 0.93 0.68 1n08A1 ILE 12 HD13 -0.09 -0.00 -0.11 -0.04 0.88 0.64 1n08A1 VAL 13 H -0.22 0.27 0.15 -0.55 8.24 7.88 1n08A1 VAL 13 HA -0.03 0.14 0.86 -0.75 4.13 4.34 1n08A1 VAL 13 HB 0.02 -0.01 0.17 -0.04 2.12 2.26 1n08A1 VAL 13 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.66 1n08A1 VAL 13 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.68 1n08A1 GLY 14 H 0.06 0.05 0.14 -0.55 8.43 8.13 1n08A1 GLY 14 HA2 0.14 -0.02 0.41 -0.51 4.01 4.02 1n08A1 GLY 14 HA3 0.19 0.15 0.44 -0.51 4.01 4.28 1n08A1 PRO 15 HA 0.11 0.00 0.49 -0.51 4.44 4.52 1n08A1 PRO 15 HB2 0.12 -0.03 0.07 -0.04 2.28 2.40 1n08A1 PRO 15 HB3 0.10 -0.03 0.13 -0.04 2.02 2.18 1n08A1 PRO 15 HG2 0.21 0.22 0.06 -0.04 2.03 2.48 1n08A1 PRO 15 HG3 0.14 0.00 0.12 -0.04 2.03 2.25 1n08A1 PRO 15 HD2 0.23 0.11 0.25 -0.04 3.68 4.24 1n08A1 PRO 15 HD3 0.15 0.07 0.20 -0.04 3.65 4.03 1n08A1 GLU 16 H 0.10 0.06 0.16 -0.55 8.60 8.38 1n08A1 GLU 16 HA 0.15 0.12 0.37 -0.75 4.29 4.18 1n08A1 GLU 16 HB2 0.08 -0.06 0.13 -0.04 2.09 2.20 1n08A1 GLU 16 HB3 0.09 -0.02 0.03 -0.04 1.99 2.05 1n08A1 GLU 16 HG2 0.06 -0.01 0.10 -0.04 2.34 2.45 1n08A1 GLU 16 HG3 0.05 -0.03 0.05 -0.04 2.34 2.38 1n08A1 LYS 17 H 0.13 0.04 -0.24 -0.55 8.42 7.79 1n08A1 LYS 17 HA 0.08 0.09 0.90 -0.75 4.32 4.63 1n08A1 LYS 17 HB2 0.06 -0.05 0.02 -0.04 1.87 1.85 1n08A1 LYS 17 HB3 0.03 0.11 -0.01 -0.04 1.79 1.89 1n08A1 LYS 17 HG2 0.06 0.00 -0.00 -0.04 1.46 1.48 1n08A1 LYS 17 HG3 0.08 -0.08 -0.29 -0.04 1.46 1.13 1n08A1 LYS 17 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.63 1n08A1 LYS 17 HD3 0.04 0.04 -0.01 -0.04 1.68 1.70 1n08A1 LYS 17 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1n08A1 LYS 17 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1n08A1 VAL 18 H -0.22 0.05 0.03 -0.55 8.24 7.55 1n08A1 VAL 18 HA -0.26 0.10 0.40 -0.75 4.13 3.63 1n08A1 VAL 18 HB -0.08 -0.05 0.05 -0.04 2.12 2.00 1n08A1 VAL 18 HG13 -0.19 0.06 -0.24 -0.04 0.97 0.55 1n08A1 VAL 18 HG23 -0.82 -0.00 -0.08 -0.04 0.95 0.01 1n08A1 GLN 19 H 0.11 0.19 0.24 -0.55 8.47 8.46 1n08A1 GLN 19 HA 0.03 0.14 0.94 -0.75 4.36 4.72 1n08A1 GLN 19 HB2 0.11 -0.00 0.10 -0.04 2.15 2.31 1n08A1 GLN 19 HB3 0.05 -0.06 0.12 -0.04 2.02 2.09 1n08A1 GLN 19 HG2 0.05 0.03 -0.19 -0.04 2.40 2.24 1n08A1 GLN 19 HG3 0.08 0.35 -0.16 -0.04 2.39 2.62 1n08A1 GLN 19 HE21 0.05 -0.06 0.01 -0.04 6.97 6.93 1n08A1 GLN 19 HE22 0.05 0.00 -0.02 -0.04 7.69 7.67 1n08A1 SER 20 H 0.00 0.04 0.14 -0.55 8.46 8.10 1n08A1 SER 20 HA -0.09 0.15 0.24 -0.75 4.49 4.03 1n08A1 SER 20 HB2 -0.07 0.01 0.03 -0.04 3.95 3.89 1n08A1 SER 20 HB3 -0.03 0.02 0.11 -0.04 3.93 3.98 1n08A1 PRO 21 HA -0.17 0.02 0.29 -0.51 4.44 4.07 1n08A1 PRO 21 HB2 -0.27 0.03 0.02 -0.04 2.28 2.02 1n08A1 PRO 21 HB3 -0.19 -0.01 0.08 -0.04 2.02 1.86 1n08A1 PRO 21 HG2 -0.98 0.02 -0.08 -0.04 2.03 0.95 1n08A1 PRO 21 HG3 -0.31 0.00 0.04 -0.04 2.03 1.72 1n08A1 PRO 21 HD2 -0.53 0.11 0.22 -0.04 3.68 3.43 1n08A1 PRO 21 HD3 -0.21 0.05 0.27 -0.04 3.65 3.73 1n08A1 TYR 22 H -0.43 0.41 0.02 -0.55 8.29 7.74 1n08A1 TYR 22 HA -0.08 -0.03 0.33 -0.75 4.56 4.02 1n08A1 TYR 22 HB2 -0.10 0.08 0.02 -0.04 3.06 3.02 1n08A1 TYR 22 HB3 -0.16 0.01 0.12 -0.04 2.98 2.90 1n08A1 TYR 22 HD2 -0.02 0.14 -0.16 -0.04 7.15 7.07 1n08A1 TYR 22 HE2 0.11 -0.01 -0.11 -0.04 6.85 6.81 1n08A1 PRO 23 HA -0.02 0.29 0.50 -0.51 4.44 4.71 1n08A1 PRO 23 HB2 -0.15 -0.03 -0.10 -0.04 2.28 1.96 1n08A1 PRO 23 HB3 -0.55 0.03 0.04 -0.04 2.02 1.49 1n08A1 PRO 23 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 1n08A1 PRO 23 HG3 0.15 -0.01 0.05 -0.04 2.03 2.19 1n08A1 PRO 23 HD2 0.00 0.09 0.32 -0.04 3.68 4.05 1n08A1 PRO 23 HD3 -0.04 0.07 0.07 -0.04 3.65 3.70 1n08A1 ILE 24 H 0.06 0.50 0.26 -0.55 8.25 8.51 1n08A1 ILE 24 HA -0.03 0.20 0.89 -0.75 4.18 4.48 1n08A1 ILE 24 HB 0.11 -0.12 0.16 -0.04 1.89 1.99 1n08A1 ILE 24 HG12 -0.09 0.09 -0.07 -0.04 1.49 1.38 1n08A1 ILE 24 HG13 -0.07 -0.01 -0.32 -0.04 1.21 0.77 1n08A1 ILE 24 HG23 0.07 0.00 -0.17 -0.04 0.93 0.78 1n08A1 ILE 24 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 1n08A1 ARG 25 H -0.10 0.22 0.12 -0.55 8.46 8.15 1n08A1 ARG 25 HA -0.16 0.38 1.11 -0.75 4.34 4.91 1n08A1 ARG 25 HB2 -0.48 -0.03 0.11 -0.04 1.90 1.46 1n08A1 ARG 25 HB3 -1.35 0.01 0.00 -0.04 1.80 0.42 1n08A1 ARG 25 HG2 -0.30 0.03 -0.09 -0.04 1.67 1.26 1n08A1 ARG 25 HG3 -0.22 0.03 -0.16 -0.04 1.67 1.27 1n08A1 ARG 25 HD2 -0.43 -0.00 -0.02 -0.04 3.22 2.73 1n08A1 ARG 25 HD3 -0.84 -0.03 -0.05 -0.04 3.22 2.26 1n08A1 PHE 26 H -0.11 0.67 0.41 -0.55 8.34 8.76 1n08A1 PHE 26 HA 0.06 0.08 0.55 -0.75 4.62 4.56 1n08A1 PHE 26 HB2 0.04 0.03 0.17 -0.04 3.15 3.34 1n08A1 PHE 26 HB3 -0.01 0.09 -0.24 -0.04 3.06 2.85 1n08A1 PHE 26 HD2 0.02 0.04 -0.36 -0.04 7.28 6.94 1n08A1 PHE 26 HE2 0.00 -0.03 -0.25 -0.04 7.38 7.06 1n08A1 PHE 26 HZ 0.01 -0.03 -0.24 -0.04 7.32 7.01 1n08A1 GLU 27 H 0.35 0.27 0.26 -0.55 8.60 8.93 1n08A1 GLU 27 HA 0.05 0.33 0.97 -0.75 4.29 4.89 1n08A1 GLU 27 HB2 0.04 0.03 0.02 -0.04 2.09 2.14 1n08A1 GLU 27 HB3 0.15 0.01 -0.08 -0.04 1.99 2.03 1n08A1 GLU 27 HG2 0.20 -0.03 0.02 -0.04 2.34 2.48 1n08A1 GLU 27 HG3 0.12 -0.03 -0.22 -0.04 2.34 2.17 1n08A1 GLY 28 H 0.10 0.63 0.35 -0.55 8.43 8.96 1n08A1 GLY 28 HA2 0.12 0.05 0.52 -0.51 4.01 4.19 1n08A1 GLY 28 HA3 0.17 0.04 0.35 -0.51 4.01 4.06 1n08A1 LYS 29 H 0.08 0.09 0.18 -0.55 8.42 8.21 1n08A1 LYS 29 HA 0.07 0.25 0.65 -0.75 4.32 4.53 1n08A1 LYS 29 HB2 0.07 -0.11 0.10 -0.04 1.87 1.89 1n08A1 LYS 29 HB3 0.08 0.08 -0.10 -0.04 1.79 1.81 1n08A1 LYS 29 HG2 0.06 0.11 -0.24 -0.04 1.46 1.35 1n08A1 LYS 29 HG3 0.06 -0.08 -0.05 -0.04 1.46 1.35 1n08A1 LYS 29 HD2 0.05 -0.07 0.01 -0.04 1.69 1.63 1n08A1 LYS 29 HD3 0.06 0.03 0.02 -0.04 1.68 1.74 1n08A1 LYS 29 HE2 0.04 0.15 0.04 -0.04 2.99 3.18 1n08A1 LYS 29 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.94 1n08A1 VAL 30 H 0.10 0.65 0.26 -0.55 8.24 8.71 1n08A1 VAL 30 HA 0.08 0.27 0.71 -0.75 4.13 4.43 1n08A1 VAL 30 HB 0.13 -0.00 0.22 -0.04 2.12 2.42 1n08A1 VAL 30 HG13 -0.17 -0.04 -0.13 -0.04 0.97 0.60 1n08A1 VAL 30 HG23 0.25 0.04 -0.05 -0.04 0.95 1.15 1n08A1 VAL 31 H 0.06 0.70 0.30 -0.55 8.24 8.74 1n08A1 VAL 31 HA 0.18 0.08 0.90 -0.75 4.13 4.53 1n08A1 VAL 31 HB 0.08 -0.03 0.13 -0.04 2.12 2.26 1n08A1 VAL 31 HG13 0.08 0.01 -0.19 -0.04 0.97 0.82 1n08A1 VAL 31 HG23 0.03 0.05 -0.26 -0.04 0.95 0.73 1n08A1 HIS 32 H 0.21 0.10 0.17 -0.55 8.41 8.34 1n08A1 HIS 32 HA 0.20 0.02 0.57 -0.75 4.63 4.67 1n08A1 HIS 32 HB2 -0.09 0.02 0.14 -0.04 3.26 3.29 1n08A1 HIS 32 HB3 -0.08 0.03 0.06 -0.04 3.20 3.16 1n08A1 HIS 32 HD2 -0.20 -0.01 0.04 -0.04 6.97 6.76 1n08A1 HIS 32 HE1 -0.81 0.02 -0.00 -0.04 7.75 6.91 1n08A1 GLY 33 H 0.02 0.03 0.15 -0.55 8.43 8.09 1n08A1 GLY 33 HA2 -0.47 0.17 0.45 -0.51 4.01 3.65 1n08A1 GLY 33 HA3 -0.17 -0.04 0.38 -0.51 4.01 3.67 1n08A1 PHE 34 H -0.05 0.15 0.04 -0.55 8.34 7.92 1n08A1 PHE 34 HA 0.21 0.27 0.81 -0.75 4.62 5.16 1n08A1 PHE 34 HB2 0.13 0.00 0.04 -0.04 3.15 3.28 1n08A1 PHE 34 HB3 0.49 0.03 0.15 -0.04 3.06 3.69 1n08A1 PHE 34 HD2 0.20 0.04 -0.06 -0.04 7.28 7.42 1n08A1 PHE 34 HE2 0.12 0.02 -0.08 -0.04 7.38 7.39 1n08A1 PHE 34 HZ 0.10 0.02 -0.07 -0.04 7.32 7.33 1n08A1 GLY 35 H 0.11 0.05 -0.32 -0.55 8.43 7.72 1n08A1 GLY 35 HA2 0.09 0.04 0.24 -0.51 4.01 3.88 1n08A1 GLY 35 HA3 0.15 0.24 0.95 -0.51 4.01 4.84 1n08A1 ARG 36 H 0.10 0.23 -0.02 -0.55 8.46 8.22 1n08A1 ARG 36 HA 0.05 0.02 0.35 -0.75 4.34 4.00 1n08A1 ARG 36 HB2 0.04 0.04 0.11 -0.04 1.90 2.05 1n08A1 ARG 36 HB3 0.05 -0.01 0.10 -0.04 1.80 1.90 1n08A1 ARG 36 HG2 0.02 0.01 -0.12 -0.04 1.67 1.54 1n08A1 ARG 36 HG3 0.02 0.01 -0.00 -0.04 1.67 1.66 1n08A1 ARG 36 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1n08A1 ARG 36 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 1n08A1 GLY 37 H 0.04 0.13 0.31 -0.55 8.43 8.36 1n08A1 GLY 37 HA2 0.03 0.04 0.58 -0.51 4.01 4.15 1n08A1 GLY 37 HA3 0.03 0.02 0.43 -0.51 4.01 3.97 1n08A1 SER 38 H 0.01 0.21 0.22 -0.55 8.46 8.35 1n08A1 SER 38 HA 0.00 0.10 0.37 -0.75 4.49 4.21 1n08A1 SER 38 HB2 -0.03 0.37 0.05 -0.04 3.95 4.30 1n08A1 SER 38 HB3 0.00 0.02 0.08 -0.04 3.93 4.00 1n08A1 LYS 39 H 0.00 0.02 -0.43 -0.55 8.42 7.46 1n08A1 LYS 39 HA -0.01 0.12 0.27 -0.75 4.32 3.95 1n08A1 LYS 39 HB2 0.00 -0.09 0.06 -0.04 1.87 1.80 1n08A1 LYS 39 HB3 0.01 0.08 -0.10 -0.04 1.79 1.74 1n08A1 LYS 39 HG2 -0.01 0.08 0.01 -0.04 1.46 1.51 1n08A1 LYS 39 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1n08A1 LYS 39 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 1n08A1 LYS 39 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1n08A1 LYS 39 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1n08A1 LYS 39 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.98 1n08A1 GLU 40 H 0.01 0.25 -0.29 -0.55 8.60 8.02 1n08A1 GLU 40 HA 0.01 0.10 0.38 -0.75 4.29 4.03 1n08A1 GLU 40 HB2 0.01 0.08 0.02 -0.04 2.09 2.16 1n08A1 GLU 40 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 1n08A1 GLU 40 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1n08A1 GLU 40 HG3 0.01 -0.12 0.03 -0.04 2.34 2.23 1n08A1 LEU 41 H -0.00 0.18 -0.51 -0.55 8.37 7.49 1n08A1 LEU 41 HA -0.00 0.11 0.59 -0.75 4.35 4.29 1n08A1 LEU 41 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 1n08A1 LEU 41 HB3 -0.04 0.00 0.12 -0.04 1.64 1.68 1n08A1 LEU 41 HG 0.01 -0.00 -0.04 -0.04 1.64 1.56 1n08A1 LEU 41 HD13 0.01 -0.06 -0.09 -0.04 0.93 0.74 1n08A1 LEU 41 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1n08A1 GLY 42 H -0.00 0.36 -0.59 -0.55 8.43 7.66 1n08A1 GLY 42 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1n08A1 GLY 42 HA3 0.02 0.07 0.48 -0.51 4.01 4.07 1n08A1 ILE 43 H -0.04 0.22 -0.46 -0.55 8.25 7.42 1n08A1 ILE 43 HA -0.15 0.23 0.78 -0.75 4.18 4.28 1n08A1 ILE 43 HB -0.32 -0.03 -0.02 -0.04 1.89 1.48 1n08A1 ILE 43 HG12 -0.15 0.03 -0.11 -0.04 1.49 1.21 1n08A1 ILE 43 HG13 -0.08 -0.01 -0.33 -0.04 1.21 0.74 1n08A1 ILE 43 HG23 -0.20 0.02 -0.19 -0.04 0.93 0.52 1n08A1 ILE 43 HD13 -0.08 -0.05 -0.01 -0.04 0.88 0.71 1n08A1 PRO 44 HA -0.01 -0.21 0.21 -0.51 4.44 3.92 1n08A1 PRO 44 HB2 -0.04 0.03 -0.10 -0.04 2.28 2.13 1n08A1 PRO 44 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.91 1n08A1 PRO 44 HG2 0.15 0.06 0.03 -0.04 2.03 2.23 1n08A1 PRO 44 HG3 0.03 0.09 -0.01 -0.04 2.03 2.10 1n08A1 PRO 44 HD2 0.08 0.24 0.04 -0.04 3.68 3.99 1n08A1 PRO 44 HD3 0.02 0.11 -0.18 -0.04 3.65 3.56 1n08A1 THR 45 H -0.01 0.01 0.16 -0.55 8.28 7.89 1n08A1 THR 45 HA 0.08 0.37 0.83 -0.75 4.39 4.92 1n08A1 THR 45 HB 0.05 -0.03 -0.26 -0.04 4.32 4.04 1n08A1 THR 45 HG23 0.04 0.06 -0.28 -0.04 1.22 1.00 1n08A1 ALA 46 H 0.05 0.93 0.26 -0.55 8.40 9.10 1n08A1 ALA 46 HA -0.14 0.05 0.79 -0.75 4.34 4.29 1n08A1 ALA 46 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 1n08A1 ASN 47 H -0.07 0.20 0.19 -0.55 8.53 8.31 1n08A1 ASN 47 HA -0.00 0.15 0.64 -0.75 4.76 4.79 1n08A1 ASN 47 HB2 -0.16 -0.14 -0.02 -0.04 2.88 2.52 1n08A1 ASN 47 HB3 -0.08 0.18 -0.13 -0.04 2.79 2.72 1n08A1 ASN 47 HD21 -0.28 -0.05 -0.08 -0.04 7.03 6.57 1n08A1 ASN 47 HD22 -0.25 0.38 -0.13 -0.04 7.74 7.70 1n08A1 ILE 48 H 0.06 0.58 0.32 -0.55 8.25 8.67 1n08A1 ILE 48 HA 0.10 0.17 0.67 -0.75 4.18 4.36 1n08A1 ILE 48 HB 0.13 -0.03 -0.01 -0.04 1.89 1.94 1n08A1 ILE 48 HG12 0.13 0.13 -0.11 -0.04 1.49 1.60 1n08A1 ILE 48 HG13 0.27 -0.01 -0.21 -0.04 1.21 1.21 1n08A1 ILE 48 HG23 0.25 0.02 -0.23 -0.04 0.93 0.93 1n08A1 ILE 48 HD13 0.12 0.00 -0.30 -0.04 0.88 0.66 1n08A1 SER 49 H 0.09 0.59 0.20 -0.55 8.46 8.79 1n08A1 SER 49 HA 0.06 0.00 0.37 -0.75 4.49 4.17 1n08A1 SER 49 HB2 0.08 -0.08 0.21 -0.04 3.95 4.12 1n08A1 SER 49 HB3 0.06 -0.08 0.05 -0.04 3.93 3.92 1n08A1 GLU 50 H 0.06 0.14 0.21 -0.55 8.60 8.47 1n08A1 GLU 50 HA 0.05 0.17 0.35 -0.75 4.29 4.10 1n08A1 GLU 50 HB2 0.05 0.05 0.10 -0.04 2.09 2.24 1n08A1 GLU 50 HB3 0.09 0.06 0.17 -0.04 1.99 2.28 1n08A1 GLU 50 HG2 0.05 -0.07 0.13 -0.04 2.34 2.40 1n08A1 GLU 50 HG3 0.03 0.00 -0.07 -0.04 2.34 2.26 1n08A1 ASP 51 H 0.04 0.08 -0.24 -0.55 8.40 7.73 1n08A1 ASP 51 HA 0.01 0.07 0.46 -0.75 4.63 4.42 1n08A1 ASP 51 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 1n08A1 ASP 51 HB3 0.02 -0.01 0.09 -0.04 2.70 2.77 1n08A1 ALA 52 H 0.03 0.51 -0.38 -0.55 8.40 8.01 1n08A1 ALA 52 HA 0.03 0.16 0.80 -0.75 4.34 4.57 1n08A1 ALA 52 HB3 0.12 0.04 0.09 -0.04 1.41 1.62 1n08A1 ILE 53 H -0.05 0.30 -0.14 -0.55 8.25 7.81 1n08A1 ILE 53 HA -0.25 0.23 1.00 -0.75 4.18 4.41 1n08A1 ILE 53 HB -0.25 -0.01 -0.08 -0.04 1.89 1.50 1n08A1 ILE 53 HG12 -0.04 0.04 -0.13 -0.04 1.49 1.32 1n08A1 ILE 53 HG13 -0.06 0.07 -0.27 -0.04 1.21 0.91 1n08A1 ILE 53 HG23 -0.42 0.00 -0.35 -0.04 0.93 0.12 1n08A1 ILE 53 HD13 -0.04 0.02 -0.39 -0.04 0.88 0.42 1n08A1 GLN 54 H -0.04 0.25 0.04 -0.55 8.47 8.18 1n08A1 GLN 54 HA -0.02 0.06 0.35 -0.75 4.36 3.99 1n08A1 GLN 54 HB2 -0.00 -0.04 0.14 -0.04 2.15 2.20 1n08A1 GLN 54 HB3 0.01 0.04 0.01 -0.04 2.02 2.03 1n08A1 GLN 54 HG2 0.01 0.27 0.10 -0.04 2.40 2.74 1n08A1 GLN 54 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1n08A1 GLN 54 HE21 0.04 0.40 0.09 -0.04 6.97 7.46 1n08A1 GLN 54 HE22 0.02 0.12 0.14 -0.04 7.69 7.93 1n08A1 GLU 55 H -0.02 0.11 -0.09 -0.55 8.60 8.05 1n08A1 GLU 55 HA 0.02 0.15 0.61 -0.75 4.29 4.31 1n08A1 GLU 55 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1n08A1 GLU 55 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 1n08A1 GLU 55 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1n08A1 GLU 55 HG3 0.04 0.04 -0.12 -0.04 2.34 2.26 1n08A1 LEU 56 H -0.07 0.03 -0.23 -0.55 8.37 7.56 1n08A1 LEU 56 HA -0.05 0.06 0.28 -0.75 4.35 3.89 1n08A1 LEU 56 HB2 -0.11 0.01 0.08 -0.04 1.64 1.57 1n08A1 LEU 56 HB3 -0.24 -0.00 0.05 -0.04 1.64 1.41 1n08A1 LEU 56 HG -0.18 0.01 -0.25 -0.04 1.64 1.18 1n08A1 LEU 56 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 1n08A1 LEU 56 HD23 -0.35 0.00 -0.09 -0.04 0.89 0.41 1n08A1 LEU 57 H -0.14 0.50 -0.31 -0.55 8.37 7.88 1n08A1 LEU 57 HA -0.12 0.18 0.83 -0.75 4.35 4.49 1n08A1 LEU 57 HB2 -0.21 0.09 -0.05 -0.04 1.64 1.44 1n08A1 LEU 57 HB3 -0.21 0.01 0.04 -0.04 1.64 1.44 1n08A1 LEU 57 HG -0.36 -0.07 -0.17 -0.04 1.64 1.01 1n08A1 LEU 57 HD13 -0.29 -0.01 -0.15 -0.04 0.93 0.44 1n08A1 LEU 57 HD23 -0.26 0.03 -0.19 -0.04 0.89 0.43 1n08A1 ARG 58 H -0.05 0.24 -0.40 -0.55 8.46 7.69 1n08A1 ARG 58 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 1n08A1 ARG 58 HB2 -0.05 0.37 0.35 -0.04 1.90 2.53 1n08A1 ARG 58 HB3 -0.04 0.03 0.15 -0.04 1.80 1.90 1n08A1 ARG 58 HG2 -1.05 -0.02 -0.16 -0.04 1.67 0.40 1n08A1 ARG 58 HG3 -0.20 -0.03 0.07 -0.04 1.67 1.46 1n08A1 ARG 58 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1n08A1 ARG 58 HD3 -0.11 -0.05 -0.01 -0.04 3.22 3.02 1n08A1 TYR 59 H 0.11 0.15 -0.33 -0.55 8.29 7.67 1n08A1 TYR 59 HA 0.06 0.23 0.92 -0.75 4.56 5.02 1n08A1 TYR 59 HB2 -0.01 0.02 0.01 -0.04 3.06 3.04 1n08A1 TYR 59 HB3 0.01 -0.03 0.14 -0.04 2.98 3.06 1n08A1 TYR 59 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 1n08A1 TYR 59 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 1n08A1 ARG 60 H -0.01 0.53 -0.37 -0.55 8.46 8.06 1n08A1 ARG 60 HA 0.04 0.07 0.74 -0.75 4.34 4.43 1n08A1 ARG 60 HB2 -0.08 0.09 0.06 -0.04 1.90 1.93 1n08A1 ARG 60 HB3 0.03 0.00 -0.01 -0.04 1.80 1.78 1n08A1 ARG 60 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.53 1n08A1 ARG 60 HG3 -0.11 -0.01 -0.01 -0.04 1.67 1.50 1n08A1 ARG 60 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.10 1n08A1 ARG 60 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 1n08A1 ASP 61 H 0.02 0.06 0.08 -0.55 8.40 8.01 1n08A1 ASP 61 HA 0.05 0.02 0.39 -0.75 4.63 4.34 1n08A1 ASP 61 HB2 -0.32 -0.04 0.08 -0.04 2.71 2.39 1n08A1 ASP 61 HB3 -0.08 0.13 -0.01 -0.04 2.70 2.70 1n08A1 SER 62 H 0.10 0.02 0.17 -0.55 8.46 8.19 1n08A1 SER 62 HA -0.00 0.14 0.48 -0.75 4.49 4.35 1n08A1 SER 62 HB2 0.11 -0.10 0.13 -0.04 3.95 4.05 1n08A1 SER 62 HB3 -0.01 0.03 0.19 -0.04 3.93 4.10 1n08A1 GLY 63 H 0.11 0.54 0.43 -0.55 8.43 8.97 1n08A1 GLY 63 HA2 0.06 -0.12 0.31 -0.51 4.01 3.74 1n08A1 GLY 63 HA3 0.14 0.29 0.97 -0.51 4.01 4.90 1n08A1 VAL 64 H -0.27 0.72 0.36 -0.55 8.24 8.50 1n08A1 VAL 64 HA 0.09 0.27 1.03 -0.75 4.13 4.76 1n08A1 VAL 64 HB -0.15 -0.07 0.17 -0.04 2.12 2.03 1n08A1 VAL 64 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 1n08A1 VAL 64 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 1n08A1 TYR 65 H 0.28 0.74 0.48 -0.55 8.29 9.24 1n08A1 TYR 65 HA 0.03 0.10 1.12 -0.75 4.56 5.05 1n08A1 TYR 65 HB2 0.07 -0.05 0.06 -0.04 3.06 3.10 1n08A1 TYR 65 HB3 -0.03 0.07 0.19 -0.04 2.98 3.17 1n08A1 TYR 65 HD2 0.13 0.06 -0.15 -0.04 7.15 7.15 1n08A1 TYR 65 HE2 0.21 0.05 -0.15 -0.04 6.85 6.92 1n08A1 PHE 66 H -0.24 0.57 0.36 -0.55 8.34 8.48 1n08A1 PHE 66 HA 0.01 0.24 0.99 -0.75 4.62 5.11 1n08A1 PHE 66 HB2 -0.08 0.09 0.21 -0.04 3.15 3.33 1n08A1 PHE 66 HB3 -0.06 -0.02 -0.10 -0.04 3.06 2.84 1n08A1 PHE 66 HD2 -0.11 -0.01 -0.30 -0.04 7.28 6.83 1n08A1 PHE 66 HE2 -0.10 0.05 -0.30 -0.04 7.38 7.00 1n08A1 PHE 66 HZ -0.12 0.13 -0.19 -0.04 7.32 7.10 1n08A1 GLY 67 H 0.09 0.57 0.35 -0.55 8.43 8.89 1n08A1 GLY 67 HA2 -0.06 0.02 0.40 -0.51 4.01 3.86 1n08A1 GLY 67 HA3 -0.03 0.21 0.78 -0.51 4.01 4.46 1n08A1 TYR 68 H 0.22 0.54 0.35 -0.55 8.29 8.85 1n08A1 TYR 68 HA 0.12 0.26 1.06 -0.75 4.56 5.25 1n08A1 TYR 68 HB2 0.44 -0.03 0.01 -0.04 3.06 3.43 1n08A1 TYR 68 HB3 0.10 0.04 -0.00 -0.04 2.98 3.08 1n08A1 TYR 68 HD2 0.16 0.01 -0.29 -0.04 7.15 6.99 1n08A1 TYR 68 HE2 0.17 0.10 -0.13 -0.04 6.85 6.95 1n08A1 ALA 69 H 0.14 0.66 0.34 -0.55 8.40 8.99 1n08A1 ALA 69 HA 0.18 0.26 0.87 -0.75 4.34 4.89 1n08A1 ALA 69 HB3 0.03 -0.02 -0.14 -0.04 1.41 1.23 1n08A1 MET 70 H -0.01 0.67 0.36 -0.55 8.47 8.93 1n08A1 MET 70 HA -0.20 0.46 1.16 -0.75 4.52 5.18 1n08A1 MET 70 HB2 -0.77 0.03 -0.12 -0.04 2.15 1.25 1n08A1 MET 70 HB3 -0.10 -0.09 0.09 -0.04 2.03 1.89 1n08A1 MET 70 HG2 -0.14 -0.18 -0.32 -0.04 2.63 1.95 1n08A1 MET 70 HG3 -0.26 0.09 -0.39 -0.04 2.56 1.97 1n08A1 MET 70 HE3 -0.05 -0.04 -0.09 -0.04 2.10 1.88 1n08A1 VAL 71 H -0.07 0.69 0.29 -0.55 8.24 8.60 1n08A1 VAL 71 HA -0.14 0.18 0.68 -0.75 4.13 4.10 1n08A1 VAL 71 HB -0.37 0.01 -0.19 -0.04 2.12 1.54 1n08A1 VAL 71 HG13 -0.88 0.01 -0.15 -0.04 0.97 -0.10 1n08A1 VAL 71 HG23 -0.33 0.02 -0.08 -0.04 0.95 0.53 1n08A1 GLN 72 H -0.09 0.18 0.15 -0.55 8.47 8.17 1n08A1 GLN 72 HA -0.04 0.01 0.35 -0.75 4.36 3.94 1n08A1 GLN 72 HB2 -0.05 0.18 -0.18 -0.04 2.15 2.05 1n08A1 GLN 72 HB3 -0.01 0.02 0.22 -0.04 2.02 2.20 1n08A1 GLN 72 HG2 0.01 -0.00 0.06 -0.04 2.40 2.42 1n08A1 GLN 72 HG3 -0.04 -0.07 -0.05 -0.04 2.39 2.19 1n08A1 GLN 72 HE21 0.12 0.10 -0.06 -0.04 6.97 7.09 1n08A1 GLN 72 HE22 0.09 -0.04 0.00 -0.04 7.69 7.71 1n08A1 LYS 73 H -0.08 0.03 -0.24 -0.55 8.42 7.58 1n08A1 LYS 73 HA -0.09 0.04 0.20 -0.75 4.32 3.71 1n08A1 LYS 73 HB2 -0.05 0.20 -0.12 -0.04 1.87 1.86 1n08A1 LYS 73 HB3 -0.06 0.03 0.19 -0.04 1.79 1.90 1n08A1 LYS 73 HG2 -0.05 0.05 -0.01 -0.04 1.46 1.42 1n08A1 LYS 73 HG3 -0.04 -0.15 -0.19 -0.04 1.46 1.04 1n08A1 LYS 73 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.54 1n08A1 LYS 73 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 1n08A1 LYS 73 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1n08A1 LYS 73 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.95 1n08A1 ARG 74 H -0.12 0.27 -0.40 -0.55 8.46 7.66 1n08A1 ARG 74 HA -0.29 0.17 0.96 -0.75 4.34 4.43 1n08A1 ARG 74 HB2 -0.03 0.04 0.06 -0.04 1.90 1.93 1n08A1 ARG 74 HB3 -0.64 0.03 -0.01 -0.04 1.80 1.13 1n08A1 ARG 74 HG2 -0.14 0.03 -0.02 -0.04 1.67 1.51 1n08A1 ARG 74 HG3 -0.05 0.15 -0.15 -0.04 1.67 1.57 1n08A1 ARG 74 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 1n08A1 ARG 74 HD3 0.16 -0.02 0.00 -0.04 3.22 3.32 1n08A1 VAL 75 H -0.51 0.18 0.18 -0.55 8.24 7.54 1n08A1 VAL 75 HA -0.49 0.22 1.00 -0.75 4.13 4.11 1n08A1 VAL 75 HB -0.39 -0.01 0.13 -0.04 2.12 1.80 1n08A1 VAL 75 HG13 -0.45 0.01 -0.12 -0.04 0.97 0.37 1n08A1 VAL 75 HG23 -0.66 0.01 -0.10 -0.04 0.95 0.17 1n08A1 PHE 76 H -0.03 0.61 0.41 -0.55 8.34 8.78 1n08A1 PHE 76 HA 0.00 0.22 0.97 -0.75 4.62 5.06 1n08A1 PHE 76 HB2 -0.08 -0.11 -0.02 -0.04 3.15 2.90 1n08A1 PHE 76 HB3 -0.05 0.19 0.10 -0.04 3.06 3.26 1n08A1 PHE 76 HD2 -0.12 0.11 -0.09 -0.04 7.28 7.14 1n08A1 PHE 76 HE2 -0.14 0.00 -0.05 -0.04 7.38 7.16 1n08A1 PHE 76 HZ -0.10 -0.01 -0.08 -0.04 7.32 7.09 1n08A1 PRO 77 HA -0.14 0.20 0.76 -0.51 4.44 4.74 1n08A1 PRO 77 HB2 -0.03 0.01 0.07 -0.04 2.28 2.29 1n08A1 PRO 77 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 1n08A1 PRO 77 HG2 0.07 -0.05 0.10 -0.04 2.03 2.11 1n08A1 PRO 77 HG3 0.09 0.04 0.07 -0.04 2.03 2.19 1n08A1 PRO 77 HD2 0.21 0.21 0.29 -0.04 3.68 4.35 1n08A1 PRO 77 HD3 0.20 0.13 0.16 -0.04 3.65 4.09 1n08A1 MET 78 H -0.05 0.61 0.40 -0.55 8.47 8.88 1n08A1 MET 78 HA -0.00 0.11 0.83 -0.75 4.52 4.70 1n08A1 MET 78 HB2 0.03 0.05 -0.07 -0.04 2.15 2.11 1n08A1 MET 78 HB3 0.03 0.02 -0.36 -0.04 2.03 1.67 1n08A1 MET 78 HG2 0.06 -0.01 -0.59 -0.04 2.63 2.05 1n08A1 MET 78 HG3 0.04 0.05 -0.55 -0.04 2.56 2.05 1n08A1 MET 78 HE3 0.06 -0.00 -0.50 -0.04 2.10 1.61 1n08A1 VAL 79 H 0.09 0.46 0.34 -0.55 8.24 8.58 1n08A1 VAL 79 HA 0.13 0.30 1.01 -0.75 4.13 4.82 1n08A1 VAL 79 HB 0.09 -0.01 0.04 -0.04 2.12 2.20 1n08A1 VAL 79 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 1n08A1 VAL 79 HG23 0.16 -0.02 -0.00 -0.04 0.95 1.05 1n08A1 MET 80 H 0.15 0.71 0.31 -0.55 8.47 9.09 1n08A1 MET 80 HA 0.11 0.26 1.04 -0.75 4.52 5.18 1n08A1 MET 80 HB2 0.12 -0.00 -0.31 -0.04 2.15 1.92 1n08A1 MET 80 HB3 0.15 -0.04 -0.12 -0.04 2.03 1.99 1n08A1 MET 80 HG2 0.10 -0.00 -0.51 -0.04 2.63 2.18 1n08A1 MET 80 HG3 0.12 0.00 -0.31 -0.04 2.56 2.33 1n08A1 MET 80 HE3 -0.07 0.00 -0.19 -0.04 2.10 1.80 1n08A1 SER 81 H 0.10 0.55 0.30 -0.55 8.46 8.86 1n08A1 SER 81 HA 0.12 0.30 0.98 -0.75 4.49 5.13 1n08A1 SER 81 HB2 0.07 -0.07 0.11 -0.04 3.95 4.01 1n08A1 SER 81 HB3 0.06 0.01 -0.09 -0.04 3.93 3.87 1n08A1 VAL 82 H 0.14 0.75 0.40 -0.55 8.24 8.98 1n08A1 VAL 82 HA -0.05 0.25 1.01 -0.75 4.13 4.59 1n08A1 VAL 82 HB 0.16 0.03 0.20 -0.04 2.12 2.48 1n08A1 VAL 82 HG13 -0.23 0.01 -0.08 -0.04 0.97 0.64 1n08A1 VAL 82 HG23 -0.11 -0.01 -0.16 -0.04 0.95 0.63 1n08A1 GLY 83 H -0.18 0.51 0.21 -0.55 8.43 8.43 1n08A1 GLY 83 HA2 -0.43 0.12 0.64 -0.51 4.01 3.83 1n08A1 GLY 83 HA3 -0.13 -0.03 0.34 -0.51 4.01 3.68 1n08A1 TRP 84 H 0.03 0.19 0.15 -0.55 7.97 7.78 1n08A1 TRP 84 HA -0.01 0.33 1.02 -0.75 4.62 5.21 1n08A1 TRP 84 HB2 -0.05 -0.01 -0.04 -0.04 3.23 3.09 1n08A1 TRP 84 HB3 -0.03 0.03 0.05 -0.04 3.23 3.24 1n08A1 TRP 84 HD1 -0.01 -0.03 -0.04 -0.04 7.22 7.10 1n08A1 TRP 84 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.11 1n08A1 TRP 84 HE3 -0.02 -0.06 -0.45 -0.04 7.59 7.02 1n08A1 TRP 84 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.35 1n08A1 TRP 84 HZ3 -0.07 -0.00 -0.20 -0.04 7.13 6.82 1n08A1 TRP 84 HH2 -0.10 0.17 0.01 -0.04 7.19 7.23 1n08A1 ASN 85 H 0.20 0.65 0.22 -0.55 8.53 9.05 1n08A1 ASN 85 HA -0.46 0.03 0.44 -0.75 4.76 4.02 1n08A1 ASN 85 HB2 0.14 0.10 0.09 -0.04 2.88 3.17 1n08A1 ASN 85 HB3 0.18 0.02 0.20 -0.04 2.79 3.15 1n08A1 ASN 85 HD21 0.47 0.00 -0.02 -0.04 7.03 7.44 1n08A1 ASN 85 HD22 0.31 0.04 0.00 -0.04 7.74 8.05 1n08A1 PRO 86 HA -0.19 0.15 0.44 -0.51 4.44 4.33 1n08A1 PRO 86 HB2 -0.47 0.01 0.11 -0.04 2.28 1.88 1n08A1 PRO 86 HB3 -0.28 0.04 0.13 -0.04 2.02 1.87 1n08A1 PRO 86 HG2 -1.01 0.03 0.01 -0.04 2.03 1.01 1n08A1 PRO 86 HG3 -0.49 -0.01 0.07 -0.04 2.03 1.56 1n08A1 PRO 86 HD2 -1.41 0.01 0.23 -0.04 3.68 2.47 1n08A1 PRO 86 HD3 -0.64 0.25 0.27 -0.04 3.65 3.49 1n08A1 TYR 87 H -0.07 0.03 -0.50 -0.55 8.29 7.20 1n08A1 TYR 87 HA -0.20 0.23 0.87 -0.75 4.56 4.70 1n08A1 TYR 87 HB2 -0.07 -0.02 -0.01 -0.04 3.06 2.93 1n08A1 TYR 87 HB3 -0.41 0.00 0.11 -0.04 2.98 2.64 1n08A1 TYR 87 HD2 -0.04 -0.00 -0.00 -0.04 7.15 7.07 1n08A1 TYR 87 HE2 0.13 -0.04 0.04 -0.04 6.85 6.94 1n08A1 TYR 88 H 0.08 0.40 -0.15 -0.55 8.29 8.07 1n08A1 TYR 88 HA 0.02 0.11 0.89 -0.75 4.56 4.83 1n08A1 TYR 88 HB2 0.04 0.07 0.06 -0.04 3.06 3.19 1n08A1 TYR 88 HB3 0.02 -0.07 0.03 -0.04 2.98 2.92 1n08A1 TYR 88 HD2 0.07 -0.07 -0.07 -0.04 7.15 7.04 1n08A1 TYR 88 HE2 0.07 -0.02 -0.04 -0.04 6.85 6.82 1n08A1 LYS 89 H 0.04 0.12 0.10 -0.55 8.42 8.13 1n08A1 LYS 89 HA -0.04 0.11 0.37 -0.75 4.32 4.01 1n08A1 LYS 89 HB2 -0.02 0.01 0.09 -0.04 1.87 1.90 1n08A1 LYS 89 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 1n08A1 LYS 89 HG2 -0.05 -0.00 -0.11 -0.04 1.46 1.26 1n08A1 LYS 89 HG3 -0.06 0.02 0.04 -0.04 1.46 1.43 1n08A1 LYS 89 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 1n08A1 LYS 89 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1n08A1 LYS 89 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1n08A1 LYS 89 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1n08A1 ASN 90 H 0.06 -0.02 -0.17 -0.55 8.53 7.86 1n08A1 ASN 90 HA -0.07 0.05 0.51 -0.75 4.76 4.50 1n08A1 ASN 90 HB2 -0.00 0.08 -0.14 -0.04 2.88 2.77 1n08A1 ASN 90 HB3 -0.01 0.02 0.04 -0.04 2.79 2.79 1n08A1 ASN 90 HD21 0.07 -0.00 0.02 -0.04 7.03 7.07 1n08A1 ASN 90 HD22 0.02 0.04 0.00 -0.04 7.74 7.76 1n08A1 LYS 91 H -0.19 0.09 0.14 -0.55 8.42 7.91 1n08A1 LYS 91 HA -0.28 0.05 0.34 -0.75 4.32 3.67 1n08A1 LYS 91 HB2 -0.28 -0.05 0.18 -0.04 1.87 1.68 1n08A1 LYS 91 HB3 -0.48 0.04 -0.00 -0.04 1.79 1.31 1n08A1 LYS 91 HG2 -1.80 0.02 0.02 -0.04 1.46 -0.34 1n08A1 LYS 91 HG3 -0.61 0.00 0.09 -0.04 1.46 0.91 1n08A1 LYS 91 HD2 -0.40 -0.03 0.04 -0.04 1.69 1.26 1n08A1 LYS 91 HD3 -0.85 0.06 0.01 -0.04 1.68 0.87 1n08A1 LYS 91 HE2 -0.90 -0.00 -0.00 -0.04 2.99 2.05 1n08A1 LYS 91 HE3 -0.44 -0.02 0.02 -0.04 2.99 2.51 1n08A1 LEU 92 H 0.30 0.22 0.24 -0.55 8.37 8.58 1n08A1 LEU 92 HA 0.16 0.11 0.86 -0.75 4.35 4.72 1n08A1 LEU 92 HB2 0.16 -0.11 0.24 -0.04 1.64 1.88 1n08A1 LEU 92 HB3 0.08 0.00 0.07 -0.04 1.64 1.76 1n08A1 LEU 92 HG 0.06 0.34 -0.27 -0.04 1.64 1.73 1n08A1 LEU 92 HD13 -0.13 -0.04 -0.01 -0.04 0.93 0.71 1n08A1 LEU 92 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1n08A1 ARG 93 H 0.16 0.13 0.09 -0.55 8.46 8.28 1n08A1 ARG 93 HA -0.21 0.25 0.54 -0.75 4.34 4.16 1n08A1 ARG 93 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 1n08A1 ARG 93 HB3 -0.08 -0.09 -0.21 -0.04 1.80 1.37 1n08A1 ARG 93 HG2 -0.22 0.02 -0.29 -0.04 1.67 1.13 1n08A1 ARG 93 HG3 -0.26 -0.03 -0.12 -0.04 1.67 1.22 1n08A1 ARG 93 HD2 -0.76 0.18 0.15 -0.04 3.22 2.75 1n08A1 ARG 93 HD3 -1.09 -0.13 -0.03 -0.04 3.22 1.93 1n08A1 SER 94 H -0.18 0.63 0.26 -0.55 8.46 8.63 1n08A1 SER 94 HA 0.12 0.15 0.70 -0.75 4.49 4.70 1n08A1 SER 94 HB2 0.38 -0.03 -0.09 -0.04 3.95 4.17 1n08A1 SER 94 HB3 0.20 0.01 -0.30 -0.04 3.93 3.79 1n08A1 ALA 95 H 0.08 0.23 0.09 -0.55 8.40 8.26 1n08A1 ALA 95 HA 0.03 0.40 0.84 -0.75 4.34 4.85 1n08A1 ALA 95 HB3 0.02 0.01 -0.13 -0.04 1.41 1.27 1n08A1 GLU 96 H 0.08 0.61 0.24 -0.55 8.60 8.99 1n08A1 GLU 96 HA 0.06 0.34 0.91 -0.75 4.29 4.85 1n08A1 GLU 96 HB2 0.05 -0.04 -0.25 -0.04 2.09 1.81 1n08A1 GLU 96 HB3 0.07 -0.05 -0.20 -0.04 1.99 1.76 1n08A1 GLU 96 HG2 0.09 0.11 0.03 -0.04 2.34 2.53 1n08A1 GLU 96 HG3 0.08 -0.08 0.06 -0.04 2.34 2.36 1n08A1 VAL 97 H 0.08 0.69 0.26 -0.55 8.24 8.71 1n08A1 VAL 97 HA 0.10 0.29 1.07 -0.75 4.13 4.83 1n08A1 VAL 97 HB 0.08 -0.04 0.03 -0.04 2.12 2.15 1n08A1 VAL 97 HG13 0.04 0.01 -0.36 -0.04 0.97 0.61 1n08A1 VAL 97 HG23 0.10 0.00 -0.29 -0.04 0.95 0.73 1n08A1 HIS 98 H 0.14 0.71 0.32 -0.55 8.41 9.04 1n08A1 HIS 98 HA 0.01 0.21 1.00 -0.75 4.63 5.10 1n08A1 HIS 98 HB2 0.01 0.01 -0.05 -0.04 3.26 3.19 1n08A1 HIS 98 HB3 0.02 -0.05 0.13 -0.04 3.20 3.25 1n08A1 HIS 98 HD2 0.02 -0.06 -0.17 -0.04 6.97 6.71 1n08A1 HIS 98 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 1n08A1 LEU 99 H -0.28 0.16 0.02 -0.55 8.37 7.72 1n08A1 LEU 99 HA -0.21 0.17 0.60 -0.75 4.35 4.16 1n08A1 LEU 99 HB2 -0.48 -0.06 0.05 -0.04 1.64 1.12 1n08A1 LEU 99 HB3 -0.72 0.12 -0.07 -0.04 1.64 0.93 1n08A1 LEU 99 HG -0.11 -0.08 -0.16 -0.04 1.64 1.25 1n08A1 LEU 99 HD13 -0.52 0.01 -0.15 -0.04 0.93 0.22 1n08A1 LEU 99 HD23 -0.05 0.03 -0.25 -0.04 0.89 0.58 1n08A1 ILE 100 H -0.14 0.63 0.29 -0.55 8.25 8.48 1n08A1 ILE 100 HA -0.15 -0.05 0.44 -0.75 4.18 3.67 1n08A1 ILE 100 HB 0.02 0.11 0.05 -0.04 1.89 2.03 1n08A1 ILE 100 HG12 0.13 -0.04 -0.05 -0.04 1.49 1.48 1n08A1 ILE 100 HG13 -0.02 0.04 -0.02 -0.04 1.21 1.16 1n08A1 ILE 100 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 1n08A1 ILE 100 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.61 1n08A1 GLU 101 H 0.04 0.10 0.18 -0.55 8.60 8.38 1n08A1 GLU 101 HA 0.03 0.01 0.33 -0.75 4.29 3.90 1n08A1 GLU 101 HB2 0.06 0.15 -0.22 -0.04 2.09 2.03 1n08A1 GLU 101 HB3 0.05 -0.02 0.22 -0.04 1.99 2.21 1n08A1 GLU 101 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 1n08A1 GLU 101 HG3 0.04 -0.05 -0.02 -0.04 2.34 2.27 1n08A1 ARG 102 H -0.14 0.18 -0.24 -0.55 8.46 7.71 1n08A1 ARG 102 HA -0.00 0.18 0.71 -0.75 4.34 4.47 1n08A1 ARG 102 HB2 -1.04 0.04 -0.18 -0.04 1.90 0.68 1n08A1 ARG 102 HB3 -0.37 0.00 -0.05 -0.04 1.80 1.35 1n08A1 ARG 102 HG2 -0.17 -0.04 -0.49 -0.04 1.67 0.93 1n08A1 ARG 102 HG3 -0.44 0.04 -0.09 -0.04 1.67 1.14 1n08A1 ARG 102 HD2 -1.04 -0.01 -0.14 -0.04 3.22 1.99 1n08A1 ARG 102 HD3 -0.20 -0.06 -0.19 -0.04 3.22 2.73 1n08A1 GLN 103 H 0.05 0.27 0.13 -0.55 8.47 8.37 1n08A1 GLN 103 HA 0.01 0.13 0.83 -0.75 4.36 4.57 1n08A1 GLN 103 HB2 0.04 0.00 0.13 -0.04 2.15 2.28 1n08A1 GLN 103 HB3 0.02 -0.04 0.01 -0.04 2.02 1.98 1n08A1 GLN 103 HG2 0.02 0.03 -0.10 -0.04 2.40 2.31 1n08A1 GLN 103 HG3 0.03 0.07 -0.35 -0.04 2.39 2.10 1n08A1 GLN 103 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1n08A1 GLN 103 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1n08A1 GLY 104 H 0.01 0.26 0.12 -0.55 8.43 8.28 1n08A1 GLY 104 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 1n08A1 GLY 104 HA3 0.04 0.17 0.53 -0.51 4.01 4.24 1n08A1 GLU 105 H 0.05 0.11 0.12 -0.55 8.60 8.33 1n08A1 GLU 105 HA 0.01 0.07 0.54 -0.75 4.29 4.16 1n08A1 GLU 105 HB2 0.03 -0.05 0.17 -0.04 2.09 2.20 1n08A1 GLU 105 HB3 0.03 -0.02 0.12 -0.04 1.99 2.08 1n08A1 GLU 105 HG2 0.04 -0.05 0.12 -0.04 2.34 2.41 1n08A1 GLU 105 HG3 0.07 0.13 -0.06 -0.04 2.34 2.43 1n08A1 ASP 106 H -0.02 0.04 0.15 -0.55 8.40 8.02 1n08A1 ASP 106 HA -0.35 0.11 0.41 -0.75 4.63 4.04 1n08A1 ASP 106 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 1n08A1 ASP 106 HB3 -0.29 -0.12 0.08 -0.04 2.70 2.33 1n08A1 PHE 107 H -1.00 0.08 0.04 -0.55 8.34 6.91 1n08A1 PHE 107 HA -0.04 0.26 0.81 -0.75 4.62 4.90 1n08A1 PHE 107 HB2 -0.06 -0.06 0.13 -0.04 3.15 3.12 1n08A1 PHE 107 HB3 -0.06 0.14 -0.15 -0.04 3.06 2.95 1n08A1 PHE 107 HD2 -0.12 0.09 -0.13 -0.04 7.28 7.08 1n08A1 PHE 107 HE2 -0.16 0.02 -0.12 -0.04 7.38 7.08 1n08A1 PHE 107 HZ -0.17 0.01 -0.11 -0.04 7.32 7.01 1n08A1 TYR 108 H -0.13 0.04 -0.05 -0.55 8.29 7.61 1n08A1 TYR 108 HA -0.06 0.07 0.40 -0.75 4.56 4.22 1n08A1 TYR 108 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 1n08A1 TYR 108 HB3 -0.00 0.05 -0.00 -0.04 2.98 2.99 1n08A1 TYR 108 HD2 -0.21 0.02 -0.15 -0.04 7.15 6.77 1n08A1 TYR 108 HE2 -0.41 0.02 -0.08 -0.04 6.85 6.34 1n08A1 GLU 109 H 0.17 0.69 0.33 -0.55 8.60 9.24 1n08A1 GLU 109 HA 0.10 0.01 0.40 -0.75 4.29 4.05 1n08A1 GLU 109 HB2 0.10 0.27 0.14 -0.04 2.09 2.56 1n08A1 GLU 109 HB3 0.07 -0.04 0.15 -0.04 1.99 2.13 1n08A1 GLU 109 HG2 0.09 -0.01 0.03 -0.04 2.34 2.41 1n08A1 GLU 109 HG3 0.14 -0.11 -0.31 -0.04 2.34 2.02 1n08A1 GLU 110 H 0.13 0.37 -0.45 -0.55 8.60 8.11 1n08A1 GLU 110 HA 0.06 0.07 0.63 -0.75 4.29 4.30 1n08A1 GLU 110 HB2 0.15 0.14 0.09 -0.04 2.09 2.43 1n08A1 GLU 110 HB3 0.03 -0.04 0.06 -0.04 1.99 1.99 1n08A1 GLU 110 HG2 0.10 0.05 -0.13 -0.04 2.34 2.32 1n08A1 GLU 110 HG3 0.14 -0.02 0.02 -0.04 2.34 2.43 1n08A1 ILE 111 H 0.02 0.13 0.20 -0.55 8.25 8.05 1n08A1 ILE 111 HA 0.04 0.07 0.49 -0.75 4.18 4.02 1n08A1 ILE 111 HB -0.00 -0.02 0.13 -0.04 1.89 1.95 1n08A1 ILE 111 HG12 0.04 -0.04 -0.10 -0.04 1.49 1.35 1n08A1 ILE 111 HG13 0.03 0.00 0.02 -0.04 1.21 1.22 1n08A1 ILE 111 HG23 0.00 -0.01 -0.27 -0.04 0.93 0.62 1n08A1 ILE 111 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 1n08A1 MET 112 H 0.04 0.77 0.40 -0.55 8.47 9.13 1n08A1 MET 112 HA -0.06 0.34 1.05 -0.75 4.52 5.09 1n08A1 MET 112 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 1n08A1 MET 112 HB3 0.02 -0.06 0.04 -0.04 2.03 2.00 1n08A1 MET 112 HG2 -0.05 0.12 -0.14 -0.04 2.63 2.52 1n08A1 MET 112 HG3 -0.13 -0.01 -0.16 -0.04 2.56 2.22 1n08A1 MET 112 HE3 0.06 -0.01 -0.15 -0.04 2.10 1.96 1n08A1 ARG 113 H -0.04 0.57 0.33 -0.55 8.46 8.77 1n08A1 ARG 113 HA -0.03 0.14 0.99 -0.75 4.34 4.69 1n08A1 ARG 113 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 1n08A1 ARG 113 HB3 -0.26 0.05 -0.07 -0.04 1.80 1.47 1n08A1 ARG 113 HG2 -0.47 -0.02 -0.04 -0.04 1.67 1.10 1n08A1 ARG 113 HG3 -0.18 -0.08 -0.15 -0.04 1.67 1.21 1n08A1 ARG 113 HD2 -0.24 -0.04 -0.02 -0.04 3.22 2.88 1n08A1 ARG 113 HD3 -1.07 0.24 0.01 -0.04 3.22 2.36 1n08A1 VAL 114 H -0.09 0.87 0.41 -0.55 8.24 8.88 1n08A1 VAL 114 HA 0.07 0.23 1.11 -0.75 4.13 4.80 1n08A1 VAL 114 HB -1.47 -0.03 -0.04 -0.04 2.12 0.54 1n08A1 VAL 114 HG13 -0.07 -0.00 -0.28 -0.04 0.97 0.57 1n08A1 VAL 114 HG23 -0.25 -0.00 -0.34 -0.04 0.95 0.32 1n08A1 ILE 115 H 0.18 0.79 0.26 -0.55 8.25 8.93 1n08A1 ILE 115 HA -0.02 0.26 0.96 -0.75 4.18 4.63 1n08A1 ILE 115 HB 0.27 -0.04 0.15 -0.04 1.89 2.23 1n08A1 ILE 115 HG12 -0.11 0.01 -0.10 -0.04 1.49 1.25 1n08A1 ILE 115 HG13 -0.04 -0.04 -0.41 -0.04 1.21 0.67 1n08A1 ILE 115 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1n08A1 ILE 115 HD13 -0.36 0.00 -0.09 -0.04 0.88 0.39 1n08A1 VAL 116 H 0.04 0.71 0.23 -0.55 8.24 8.67 1n08A1 VAL 116 HA -0.02 0.12 0.66 -0.75 4.13 4.14 1n08A1 VAL 116 HB 0.17 -0.07 0.13 -0.04 2.12 2.31 1n08A1 VAL 116 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.92 1n08A1 VAL 116 HG23 0.14 0.03 -0.11 -0.04 0.95 0.97 1n08A1 LEU 117 H -0.36 0.66 0.55 -0.55 8.37 8.68 1n08A1 LEU 117 HA -0.21 0.10 0.93 -0.75 4.35 4.42 1n08A1 LEU 117 HB2 -0.16 0.04 0.03 -0.04 1.64 1.51 1n08A1 LEU 117 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 1n08A1 LEU 117 HG -0.05 0.00 -0.16 -0.04 1.64 1.40 1n08A1 LEU 117 HD13 0.31 -0.01 -0.01 -0.04 0.93 1.18 1n08A1 LEU 117 HD23 -0.68 0.01 -0.05 -0.04 0.89 0.13 1n08A1 GLY 118 H -1.00 0.27 0.28 -0.55 8.43 7.44 1n08A1 GLY 118 HA2 -1.56 0.08 0.40 -0.51 4.01 2.42 1n08A1 GLY 118 HA3 -0.84 0.14 0.35 -0.51 4.01 3.15 1n08A1 TYR 119 H -0.02 0.22 0.16 -0.55 8.29 8.09 1n08A1 TYR 119 HA -0.37 0.14 1.00 -0.75 4.56 4.57 1n08A1 TYR 119 HB2 -0.11 -0.02 -0.04 -0.04 3.06 2.85 1n08A1 TYR 119 HB3 -0.05 -0.00 0.07 -0.04 2.98 2.95 1n08A1 TYR 119 HD2 -1.05 -0.01 -0.20 -0.04 7.15 5.86 1n08A1 TYR 119 HE2 -0.20 0.02 -0.32 -0.04 6.85 6.32 1n08A1 ILE 120 H -0.49 0.76 0.39 -0.55 8.25 8.35 1n08A1 ILE 120 HA -0.08 0.15 0.81 -0.75 4.18 4.31 1n08A1 ILE 120 HB -0.19 -0.02 0.10 -0.04 1.89 1.74 1n08A1 ILE 120 HG12 0.01 0.02 -0.24 -0.04 1.49 1.24 1n08A1 ILE 120 HG13 0.19 -0.07 -0.29 -0.04 1.21 1.00 1n08A1 ILE 120 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 1n08A1 ILE 120 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1n08A1 ARG 121 H -0.76 0.28 0.32 -0.55 8.46 7.75 1n08A1 ARG 121 HA -0.29 0.13 0.55 -0.75 4.34 3.97 1n08A1 ARG 121 HB2 -0.10 0.06 0.10 -0.04 1.90 1.92 1n08A1 ARG 121 HB3 -0.14 0.15 -0.23 -0.04 1.80 1.53 1n08A1 ARG 121 HG2 -0.17 -0.12 -0.09 -0.04 1.67 1.24 1n08A1 ARG 121 HG3 -0.14 0.03 -0.23 -0.04 1.67 1.30 1n08A1 ARG 121 HD2 -0.06 0.04 -0.07 -0.04 3.22 3.09 1n08A1 ARG 121 HD3 -0.07 0.04 -0.10 -0.04 3.22 3.05 1n08A1 PRO 122 HA 0.13 0.22 0.71 -0.51 4.44 5.00 1n08A1 PRO 122 HB2 0.10 0.02 0.10 -0.04 2.28 2.46 1n08A1 PRO 122 HB3 0.19 0.04 0.11 -0.04 2.02 2.31 1n08A1 PRO 122 HG2 0.04 0.08 -0.05 -0.04 2.03 2.05 1n08A1 PRO 122 HG3 0.07 0.02 0.06 -0.04 2.03 2.13 1n08A1 PRO 122 HD2 -0.01 0.11 0.22 -0.04 3.68 3.95 1n08A1 PRO 122 HD3 0.11 0.13 0.13 -0.04 3.65 3.98 1n08A1 GLU 123 H 0.08 0.12 0.05 -0.55 8.60 8.30 1n08A1 GLU 123 HA 0.03 0.01 0.37 -0.75 4.29 3.95 1n08A1 GLU 123 HB2 0.07 -0.01 0.04 -0.04 2.09 2.15 1n08A1 GLU 123 HB3 0.06 0.02 -0.04 -0.04 1.99 1.98 1n08A1 GLU 123 HG2 0.05 0.01 0.03 -0.04 2.34 2.39 1n08A1 GLU 123 HG3 0.08 0.00 -0.00 -0.04 2.34 2.38 1n08A1 LEU 124 H 0.03 0.12 0.13 -0.55 8.37 8.10 1n08A1 LEU 124 HA 0.02 0.16 0.82 -0.75 4.35 4.60 1n08A1 LEU 124 HB2 0.01 -0.07 0.06 -0.04 1.64 1.60 1n08A1 LEU 124 HB3 0.00 0.05 -0.09 -0.04 1.64 1.57 1n08A1 LEU 124 HG -0.01 0.17 -0.17 -0.04 1.64 1.60 1n08A1 LEU 124 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1n08A1 LEU 124 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.84 1n08A1 ASN 125 H 0.03 0.15 0.07 -0.55 8.53 8.24 1n08A1 ASN 125 HA 0.06 -0.02 0.33 -0.75 4.76 4.38 1n08A1 ASN 125 HB2 0.02 -0.00 0.05 -0.04 2.88 2.91 1n08A1 ASN 125 HB3 0.04 0.05 -0.00 -0.04 2.79 2.83 1n08A1 ASN 125 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1n08A1 ASN 125 HD22 0.01 -0.00 0.04 -0.04 7.74 7.76 1n08A1 TYR 126 H 0.17 0.07 0.18 -0.55 8.29 8.16 1n08A1 TYR 126 HA -0.00 0.03 0.39 -0.75 4.56 4.23 1n08A1 TYR 126 HB2 0.00 0.05 0.16 -0.04 3.06 3.23 1n08A1 TYR 126 HB3 -0.00 0.01 0.14 -0.04 2.98 3.08 1n08A1 TYR 126 HD2 -0.00 0.08 -0.04 -0.04 7.15 7.15 1n08A1 TYR 126 HE2 -0.01 0.04 -0.06 -0.04 6.85 6.78 1n08A1 ALA 127 H -0.40 0.13 0.16 -0.55 8.40 7.74 1n08A1 ALA 127 HA -0.15 0.21 0.85 -0.75 4.34 4.49 1n08A1 ALA 127 HB3 -0.11 0.02 0.07 -0.04 1.41 1.36 1n08A1 GLY 128 H -1.39 0.08 -0.08 -0.55 8.43 6.49 1n08A1 GLY 128 HA2 -0.30 0.06 0.34 -0.51 4.01 3.60 1n08A1 GLY 128 HA3 -0.22 0.24 0.87 -0.51 4.01 4.39 1n08A1 LEU 129 H -0.04 0.21 0.16 -0.55 8.37 8.15 1n08A1 LEU 129 HA 0.03 0.10 0.44 -0.75 4.35 4.17 1n08A1 LEU 129 HB2 0.07 0.03 0.13 -0.04 1.64 1.83 1n08A1 LEU 129 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1n08A1 LEU 129 HG -0.00 0.03 -0.22 -0.04 1.64 1.41 1n08A1 LEU 129 HD13 0.04 0.00 0.03 -0.04 0.93 0.96 1n08A1 LEU 129 HD23 0.02 0.02 -0.02 -0.04 0.89 0.88 1n08A1 ASP 130 H -0.05 0.10 -0.03 -0.55 8.40 7.87 1n08A1 ASP 130 HA -0.03 0.12 0.40 -0.75 4.63 4.35 1n08A1 ASP 130 HB2 -0.05 -0.03 0.10 -0.04 2.71 2.69 1n08A1 ASP 130 HB3 -0.03 0.09 -0.04 -0.04 2.70 2.67 1n08A1 LYS 131 H -0.11 0.11 -0.35 -0.55 8.42 7.51 1n08A1 LYS 131 HA -0.07 0.09 0.36 -0.75 4.32 3.95 1n08A1 LYS 131 HB2 -0.13 0.10 -0.03 -0.04 1.87 1.77 1n08A1 LYS 131 HB3 -0.15 -0.02 -0.15 -0.04 1.79 1.43 1n08A1 LYS 131 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.37 1n08A1 LYS 131 HG3 -0.08 0.05 0.00 -0.04 1.46 1.39 1n08A1 LYS 131 HD2 -0.07 0.01 -0.11 -0.04 1.69 1.48 1n08A1 LYS 131 HD3 -0.06 -0.07 0.04 -0.04 1.68 1.55 1n08A1 LYS 131 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1n08A1 LYS 131 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1n08A1 LEU 132 H -0.13 0.40 -0.25 -0.55 8.37 7.85 1n08A1 LEU 132 HA -0.05 0.03 0.39 -0.75 4.35 3.97 1n08A1 LEU 132 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1n08A1 LEU 132 HB3 -0.01 0.09 0.21 -0.04 1.64 1.90 1n08A1 LEU 132 HG -0.01 0.04 -0.23 -0.04 1.64 1.40 1n08A1 LEU 132 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1n08A1 LEU 132 HD23 0.17 -0.02 -0.04 -0.04 0.89 0.96 1n08A1 ILE 133 H -0.08 0.63 -0.03 -0.55 8.25 8.21 1n08A1 ILE 133 HA -0.24 0.02 0.38 -0.75 4.18 3.59 1n08A1 ILE 133 HB -0.09 0.07 0.14 -0.04 1.89 1.98 1n08A1 ILE 133 HG12 -0.11 0.04 0.07 -0.04 1.49 1.44 1n08A1 ILE 133 HG13 -0.06 0.06 0.11 -0.04 1.21 1.28 1n08A1 ILE 133 HG23 -0.28 0.00 -0.08 -0.04 0.93 0.53 1n08A1 ILE 133 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 1n08A1 GLU 134 H -0.08 0.45 -0.25 -0.55 8.60 8.17 1n08A1 GLU 134 HA 0.02 0.02 0.44 -0.75 4.29 4.00 1n08A1 GLU 134 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 1n08A1 GLU 134 HB3 -0.04 0.09 0.17 -0.04 1.99 2.17 1n08A1 GLU 134 HG2 -0.01 0.03 -0.24 -0.04 2.34 2.07 1n08A1 GLU 134 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1n08A1 ASP 135 H -0.07 0.60 -0.10 -0.55 8.40 8.29 1n08A1 ASP 135 HA -0.03 0.04 0.42 -0.75 4.63 4.30 1n08A1 ASP 135 HB2 -0.05 0.11 0.20 -0.04 2.71 2.92 1n08A1 ASP 135 HB3 -0.04 -0.05 -0.03 -0.04 2.70 2.54 1n08A1 ILE 136 H -0.12 0.56 -0.16 -0.55 8.25 7.99 1n08A1 ILE 136 HA -0.05 0.01 0.43 -0.75 4.18 3.81 1n08A1 ILE 136 HB -0.24 0.12 0.12 -0.04 1.89 1.85 1n08A1 ILE 136 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.30 1n08A1 ILE 136 HG13 -0.07 0.13 0.02 -0.04 1.21 1.24 1n08A1 ILE 136 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.62 1n08A1 ILE 136 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.63 1n08A1 HIS 137 H -0.18 0.60 -0.08 -0.55 8.41 8.21 1n08A1 HIS 137 HA -0.03 0.00 0.42 -0.75 4.63 4.27 1n08A1 HIS 137 HB2 -0.03 0.13 0.18 -0.04 3.26 3.50 1n08A1 HIS 137 HB3 -0.02 -0.05 0.03 -0.04 3.20 3.11 1n08A1 HIS 137 HD2 -0.02 -0.06 -0.07 -0.04 6.97 6.77 1n08A1 HIS 137 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.68 1n08A1 THR 138 H 0.03 0.53 -0.25 -0.55 8.28 8.04 1n08A1 THR 138 HA 0.00 0.00 0.44 -0.75 4.39 4.09 1n08A1 THR 138 HB -0.02 0.10 0.13 -0.04 4.32 4.50 1n08A1 THR 138 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1n08A1 ASP 139 H -0.02 0.55 -0.15 -0.55 8.40 8.24 1n08A1 ASP 139 HA -0.05 0.02 0.31 -0.75 4.63 4.15 1n08A1 ASP 139 HB2 -0.01 0.17 0.17 -0.04 2.71 3.00 1n08A1 ASP 139 HB3 -0.00 -0.09 -0.05 -0.04 2.70 2.52 1n08A1 ILE 140 H 0.02 0.54 -0.29 -0.55 8.25 7.98 1n08A1 ILE 140 HA 0.03 -0.01 0.40 -0.75 4.18 3.85 1n08A1 ILE 140 HB 0.07 0.17 0.16 -0.04 1.89 2.25 1n08A1 ILE 140 HG12 0.15 -0.07 -0.03 -0.04 1.49 1.50 1n08A1 ILE 140 HG13 0.06 0.18 0.02 -0.04 1.21 1.43 1n08A1 ILE 140 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.80 1n08A1 ILE 140 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.85 1n08A1 ARG 141 H -0.01 0.52 -0.07 -0.55 8.46 8.35 1n08A1 ARG 141 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 1n08A1 ARG 141 HB2 -0.02 0.13 0.22 -0.04 1.90 2.19 1n08A1 ARG 141 HB3 -0.04 0.08 0.09 -0.04 1.80 1.89 1n08A1 ARG 141 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.61 1n08A1 ARG 141 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 1n08A1 ARG 141 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.11 1n08A1 ARG 141 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1n08A1 VAL 142 H -0.08 0.73 -0.12 -0.55 8.24 8.23 1n08A1 VAL 142 HA -0.15 0.26 0.32 -0.75 4.13 3.81 1n08A1 VAL 142 HB -0.13 0.06 0.06 -0.04 2.12 2.07 1n08A1 VAL 142 HG13 -0.23 -0.05 -0.31 -0.04 0.97 0.34 1n08A1 VAL 142 HG23 -0.09 -0.00 -0.08 -0.04 0.95 0.74 1n08A1 ALA 143 H -0.15 0.57 -0.22 -0.55 8.40 8.05 1n08A1 ALA 143 HA -0.64 -0.03 0.37 -0.75 4.34 3.28 1n08A1 ALA 143 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1n08A1 LEU 144 H -0.10 0.61 -0.05 -0.55 8.37 8.28 1n08A1 LEU 144 HA -0.07 -0.01 0.41 -0.75 4.35 3.93 1n08A1 LEU 144 HB2 -0.05 0.11 0.16 -0.04 1.64 1.82 1n08A1 LEU 144 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 1n08A1 LEU 144 HG -0.02 0.18 0.09 -0.04 1.64 1.84 1n08A1 LEU 144 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 1n08A1 LEU 144 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1n08A1 ASN 145 H -0.13 0.69 -0.07 -0.55 8.53 8.47 1n08A1 ASN 145 HA -0.08 -0.04 0.43 -0.75 4.76 4.31 1n08A1 ASN 145 HB2 -0.14 0.22 0.30 -0.04 2.88 3.21 1n08A1 ASN 145 HB3 -0.10 -0.13 0.04 -0.04 2.79 2.56 1n08A1 ASN 145 HD21 -0.05 -0.16 0.01 -0.04 7.03 6.78 1n08A1 ASN 145 HD22 -0.08 0.48 0.10 -0.04 7.74 8.20 1n08A1 SER 146 H -0.33 0.67 -0.08 -0.55 8.46 8.17 1n08A1 SER 146 HA -0.33 0.01 0.48 -0.75 4.49 3.90 1n08A1 SER 146 HB2 -1.06 0.06 0.14 -0.04 3.95 3.04 1n08A1 SER 146 HB3 -0.78 0.03 0.07 -0.04 3.93 3.21 1n08A1 MET 147 H -0.23 0.55 -0.19 -0.55 8.47 8.05 1n08A1 MET 147 HA 0.03 0.05 0.65 -0.75 4.52 4.50 1n08A1 MET 147 HB2 -0.07 0.18 0.09 -0.04 2.15 2.31 1n08A1 MET 147 HB3 0.14 -0.06 0.02 -0.04 2.03 2.09 1n08A1 MET 147 HG2 0.27 -0.05 -0.11 -0.04 2.63 2.70 1n08A1 MET 147 HG3 0.21 -0.01 -0.12 -0.04 2.56 2.60 1n08A1 MET 147 HE3 -0.12 0.04 -0.04 -0.04 2.10 1.95 1n08A1 ASP 148 H -0.06 0.41 -0.40 -0.55 8.40 7.80 1n08A1 ASP 148 HA 0.06 0.02 0.47 -0.75 4.63 4.43 1n08A1 ASP 148 HB2 -0.01 0.09 0.14 -0.04 2.71 2.89 1n08A1 ASP 148 HB3 -0.02 0.11 0.10 -0.04 2.70 2.86 1n08A1 ARG 149 H 0.02 0.28 -0.44 -0.55 8.46 7.76 1n08A1 ARG 149 HA 0.08 0.10 0.61 -0.75 4.34 4.38 1n08A1 ARG 149 HB2 0.18 0.12 0.18 -0.04 1.90 2.34 1n08A1 ARG 149 HB3 0.17 -0.04 0.13 -0.04 1.80 2.02 1n08A1 ARG 149 HG2 0.03 -0.08 0.04 -0.04 1.67 1.63 1n08A1 ARG 149 HG3 -0.03 0.06 0.03 -0.04 1.67 1.69 1n08A1 ARG 149 HD2 0.07 -0.08 0.08 -0.04 3.22 3.25 1n08A1 ARG 149 HD3 -0.02 -0.07 0.00 -0.04 3.22 3.09 1n08A1 PRO 150 HA 0.10 0.06 0.35 -0.51 4.44 4.45 1n08A1 PRO 150 HB2 0.07 -0.01 0.07 -0.04 2.28 2.37 1n08A1 PRO 150 HB3 0.05 0.02 0.07 -0.04 2.02 2.13 1n08A1 PRO 150 HG2 0.05 0.01 0.11 -0.04 2.03 2.17 1n08A1 PRO 150 HG3 0.05 0.08 0.14 -0.04 2.03 2.25 1n08A1 PRO 150 HD2 0.09 0.08 0.22 -0.04 3.68 4.03 1n08A1 PRO 150 HD3 0.07 0.24 0.33 -0.04 3.65 4.24 1n08A1 SER 151 H 0.16 0.18 -0.13 -0.55 8.46 8.13 1n08A1 SER 151 HA 0.08 0.04 0.43 -0.75 4.49 4.28 1n08A1 SER 151 HB2 0.08 -0.01 0.18 -0.04 3.95 4.16 1n08A1 SER 151 HB3 0.10 0.22 0.21 -0.04 3.93 4.42 1n08A1 TYR 152 H 0.45 0.33 -0.20 -0.55 8.29 8.33 1n08A1 TYR 152 HA 0.34 0.05 0.64 -0.75 4.56 4.83 1n08A1 TYR 152 HB2 0.18 0.17 0.22 -0.04 3.06 3.58 1n08A1 TYR 152 HB3 0.25 -0.07 0.01 -0.04 2.98 3.13 1n08A1 TYR 152 HD2 0.19 -0.10 -0.02 -0.04 7.15 7.18 1n08A1 TYR 152 HE2 0.11 0.14 -0.21 -0.04 6.85 6.85 1n08A1 SER 153 H 0.31 0.58 0.01 -0.55 8.46 8.81 1n08A1 SER 153 HA 0.39 0.02 0.31 -0.75 4.49 4.46 1n08A1 SER 153 HB2 0.13 -0.10 0.04 -0.04 3.95 3.98 1n08A1 SER 153 HB3 0.18 0.32 0.06 -0.04 3.93 4.46 1n08A1 SER 154 H 0.14 0.47 -0.47 -0.55 8.46 8.05 1n08A1 SER 154 HA -0.02 -0.00 0.35 -0.75 4.49 4.07 1n08A1 SER 154 HB2 -0.11 -0.09 0.03 -0.04 3.95 3.73 1n08A1 SER 154 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 1n08A1 TYR 155 H 0.31 0.60 -0.33 -0.55 8.29 8.32 1n08A1 TYR 155 HA 0.01 0.01 0.43 -0.75 4.56 4.25 1n08A1 TYR 155 HB2 0.28 0.23 0.08 -0.04 3.06 3.61 1n08A1 TYR 155 HB3 0.17 -0.10 0.06 -0.04 2.98 3.07 1n08A1 TYR 155 HD2 0.02 0.07 0.12 -0.04 7.15 7.32 1n08A1 TYR 155 HE2 -0.06 0.02 0.04 -0.04 6.85 6.81 1n08A1 LYS 156 H -0.18 0.60 -0.45 -0.55 8.42 7.83 1n08A1 LYS 156 HA -0.48 0.01 0.38 -0.75 4.32 3.48 1n08A1 LYS 156 HB2 -0.60 0.08 0.09 -0.04 1.87 1.40 1n08A1 LYS 156 HB3 -0.21 0.02 -0.01 -0.04 1.79 1.55 1n08A1 LYS 156 HG2 -0.24 -0.02 -0.00 -0.04 1.46 1.15 1n08A1 LYS 156 HG3 -0.51 -0.05 -0.04 -0.04 1.46 0.82 1n08A1 LYS 156 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1n08A1 LYS 156 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 1n08A1 LYS 156 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1n08A1 LYS 156 HE3 -0.05 0.00 -0.12 -0.04 2.99 2.78 1n08A1 LYS 157 H -0.05 0.40 -0.42 -0.55 8.42 7.79 1n08A1 LYS 157 HA 0.03 0.19 0.72 -0.75 4.32 4.51 1n08A1 LYS 157 HB2 -0.05 0.10 0.05 -0.04 1.87 1.93 1n08A1 LYS 157 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 1n08A1 LYS 157 HG2 -0.04 0.03 -0.09 -0.04 1.46 1.32 1n08A1 LYS 157 HG3 -0.06 -0.03 -0.22 -0.04 1.46 1.11 1n08A1 LYS 157 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1n08A1 LYS 157 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1n08A1 LYS 157 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.87 1n08A1 LYS 157 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1n08A1 ASP 158 H 0.10 0.43 -0.44 -0.55 8.40 7.94 1n08A1 ASP 158 HA -0.09 0.10 0.38 -0.75 4.63 4.26 1n08A1 ASP 158 HB2 0.02 0.15 0.15 -0.04 2.71 2.99 1n08A1 ASP 158 HB3 -0.32 -0.08 -0.01 -0.04 2.70 2.25 1n08A1 PRO 159 HA 0.01 0.12 0.35 -0.51 4.44 4.41 1n08A1 PRO 159 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 1n08A1 PRO 159 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 1n08A1 PRO 159 HG2 -0.03 0.02 0.07 -0.04 2.03 2.06 1n08A1 PRO 159 HG3 -0.02 0.09 0.08 -0.04 2.03 2.13 1n08A1 PRO 159 HD2 -0.05 0.06 0.19 -0.04 3.68 3.84 1n08A1 PRO 159 HD3 -0.07 0.23 0.21 -0.04 3.65 3.98 1n08A1 PHE 160 H 0.03 0.11 -0.42 -0.55 8.34 7.51 1n08A1 PHE 160 HA -0.08 0.04 0.31 -0.75 4.62 4.14 1n08A1 PHE 160 HB2 -0.18 -0.01 -0.00 -0.04 3.15 2.91 1n08A1 PHE 160 HB3 -0.52 0.06 -0.13 -0.04 3.06 2.43 1n08A1 PHE 160 HD2 -0.23 0.02 -0.13 -0.04 7.28 6.90 1n08A1 PHE 160 HE2 -0.06 0.05 -0.04 -0.04 7.38 7.29 1n08A1 PHE 160 HZ -0.01 -0.08 -0.31 -0.04 7.32 6.88 1n08A1 PHE 161 H -0.02 0.57 -0.55 -0.55 8.34 7.78 1n08A1 PHE 161 HA -0.17 0.07 0.55 -0.75 4.62 4.31 1n08A1 PHE 161 HB2 -0.04 0.21 -0.10 -0.04 3.15 3.18 1n08A1 PHE 161 HB3 -0.08 -0.03 0.05 -0.04 3.06 2.95 1n08A1 PHE 161 HD2 -0.09 0.08 -0.20 -0.04 7.28 7.03 1n08A1 PHE 161 HE2 0.05 0.07 -0.22 -0.04 7.38 7.24 1n08A1 PHE 161 HZ 0.18 0.01 -0.39 -0.04 7.32 7.08 1n08A1 LYS 162 H 0.02 0.43 -0.61 -0.55 8.42 7.70 1n08A1 LYS 162 HA 0.01 0.09 0.19 -0.75 4.32 3.86 1n08A1 LYS 162 HB2 0.01 0.35 0.14 -0.04 1.87 2.32 1n08A1 LYS 162 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 1n08A1 LYS 162 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 1n08A1 LYS 162 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.39 1n08A1 LYS 162 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1n08A1 LYS 162 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1n08A1 LYS 162 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 1n08A1 LYS 162 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88