============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 4 1.000 0.152 -41.752 -47.696 -99.200 -91.000 PHE 19 1.000 -3.988 -50.298 -33.404 -99.200 -91.000 HIS 23 0.900 0.658 -48.117 -33.294 -99.200 -91.000 PHE 28 1.000 -4.431 -51.847 -22.108 -99.200 -91.000 TYR 32 0.840 -16.294 -47.908 -23.853 -99.200 -91.000 HIS 41 0.900 -5.903 -38.571 -31.293 -99.200 -91.000 PHE 45 1.000 3.679 -45.788 -37.321 -99.200 -91.000 TYR 46 0.840 11.727 -40.428 -38.282 -99.200 -91.000 PHE 49 1.000 11.282 -47.547 -49.857 -99.200 -91.000 PHE 54 1.000 -0.354 -44.396 -41.758 -99.200 -91.000 TRP 57 1.040 -9.612 -37.905 -40.107 -99.200 -91.000 TRP6 57 1.020 -11.429 -36.459 -40.636 -99.200 -91.000 PHE 65 1.000 -21.722 -40.848 -26.702 -99.200 -91.000 TYR 72 0.840 -17.197 -38.261 -38.035 -99.200 -91.000 TYR 73 0.840 -16.990 -43.909 -42.628 -99.200 -91.000 PHE 83 1.000 -13.011 -59.228 -35.475 -99.200 -91.000 TYR 91 0.840 -16.333 -61.877 -37.994 -99.200 -91.000 TRP 97 1.040 -18.812 -50.968 -37.629 -99.200 -91.000 TRP6 97 1.020 -19.305 -48.655 -37.185 -99.200 -91.000 HIS 98 0.900 -16.338 -53.969 -46.827 -99.200 -91.000 PHE 131 1.000 -17.017 -58.537 -44.449 -99.200 -91.000 HIS 132 0.900 -9.915 -62.360 -43.525 -99.200 -91.000 TYR 139 0.840 -8.145 -61.204 -38.688 -99.200 -91.000 TYR 140 0.840 -1.781 -57.882 -40.209 -99.200 -91.000 TYR 148 0.840 0.201 -61.945 -31.760 -99.200 -91.000 PHE 150 1.000 2.882 -51.994 -31.244 -99.200 -91.000 PHE 154 1.000 -1.247 -47.342 -37.512 -99.200 -91.000 TRP 156 1.040 -1.227 -55.191 -46.056 -99.200 -91.000 TRP6 156 1.020 -3.320 -54.222 -46.706 -99.200 -91.000 PHE 169 1.000 6.267 -49.441 -39.018 -99.200 -91.000 TYR 182 0.840 12.207 -30.656 -11.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1iA1 VAL 10 HA -0.04 -0.04 0.20 -0.75 4.13 3.49 3m1iA1 VAL 10 HB -0.06 0.25 -0.01 -0.04 2.12 2.26 3m1iA1 VAL 10 HG13 -0.02 -0.05 0.09 -0.04 0.97 0.95 3m1iA1 VAL 10 HG23 -0.07 -0.05 -0.07 -0.04 0.95 0.73 3m1iA1 PRO 11 HA -0.26 -0.01 0.08 -0.51 4.44 3.75 3m1iA1 PRO 11 HB2 -0.73 0.03 -0.05 -0.04 2.28 1.48 3m1iA1 PRO 11 HB3 -0.16 0.01 0.08 -0.04 2.02 1.91 3m1iA1 PRO 11 HG2 0.01 -0.07 0.17 -0.04 2.03 2.10 3m1iA1 PRO 11 HG3 0.06 0.05 0.09 -0.04 2.03 2.19 3m1iA1 PRO 11 HD2 -0.04 0.30 0.18 -0.04 3.68 4.08 3m1iA1 PRO 11 HD3 -0.03 0.07 0.21 -0.04 3.65 3.86 3m1iA1 THR 12 H -0.37 0.12 0.17 -0.55 8.28 7.66 3m1iA1 THR 12 HA -0.31 0.35 0.98 -0.75 4.39 4.66 3m1iA1 THR 12 HB -0.12 -0.04 0.07 -0.04 4.32 4.19 3m1iA1 THR 12 HG23 -0.00 -0.03 -0.30 -0.04 1.22 0.85 3m1iA1 PHE 13 H -0.09 0.60 0.33 -0.55 8.34 8.62 3m1iA1 PHE 13 HA -0.00 0.15 0.86 -0.75 4.62 4.88 3m1iA1 PHE 13 HB2 -0.20 -0.01 0.10 -0.04 3.15 3.00 3m1iA1 PHE 13 HB3 0.04 0.03 -0.07 -0.04 3.06 3.02 3m1iA1 PHE 13 HD2 -0.25 0.03 -0.05 -0.04 7.28 6.96 3m1iA1 PHE 13 HE2 -0.11 0.02 -0.07 -0.04 7.38 7.19 3m1iA1 PHE 13 HZ -0.08 0.05 -0.13 -0.04 7.32 7.12 3m1iA1 LYS 14 H 0.13 0.23 0.21 -0.55 8.42 8.43 3m1iA1 LYS 14 HA 0.21 0.17 0.90 -0.75 4.32 4.84 3m1iA1 LYS 14 HB2 -0.02 0.00 0.10 -0.04 1.87 1.91 3m1iA1 LYS 14 HB3 -0.05 0.07 0.26 -0.04 1.79 2.03 3m1iA1 LYS 14 HG2 -0.33 -0.09 -0.29 -0.04 1.46 0.70 3m1iA1 LYS 14 HG3 -0.63 0.02 -0.04 -0.04 1.46 0.76 3m1iA1 LYS 14 HD2 -0.73 -0.08 -0.09 -0.04 1.69 0.76 3m1iA1 LYS 14 HD3 -0.41 0.11 -0.36 -0.04 1.68 0.98 3m1iA1 LYS 14 HE2 -0.70 -0.08 -0.14 -0.04 2.99 2.02 3m1iA1 LYS 14 HE3 -2.77 -0.13 -0.07 -0.04 2.99 -0.02 3m1iA1 LEU 15 H 0.30 0.74 0.37 -0.55 8.37 9.24 3m1iA1 LEU 15 HA 0.16 0.30 0.78 -0.75 4.35 4.84 3m1iA1 LEU 15 HB2 0.40 0.03 -0.15 -0.04 1.64 1.88 3m1iA1 LEU 15 HB3 0.29 -0.09 0.02 -0.04 1.64 1.82 3m1iA1 LEU 15 HG 0.06 0.05 -0.31 -0.04 1.64 1.40 3m1iA1 LEU 15 HD13 -0.20 -0.01 -0.21 -0.04 0.93 0.48 3m1iA1 LEU 15 HD23 0.07 -0.03 -0.50 -0.04 0.89 0.39 3m1iA1 VAL 16 H 0.05 0.52 0.39 -0.55 8.24 8.66 3m1iA1 VAL 16 HA 0.23 0.24 1.20 -0.75 4.13 5.05 3m1iA1 VAL 16 HB 0.17 -0.02 -0.03 -0.04 2.12 2.20 3m1iA1 VAL 16 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 3m1iA1 VAL 16 HG23 -0.08 0.01 0.05 -0.04 0.95 0.88 3m1iA1 LEU 17 H 0.16 0.66 0.30 -0.55 8.37 8.94 3m1iA1 LEU 17 HA -0.01 0.22 0.94 -0.75 4.35 4.75 3m1iA1 LEU 17 HB2 0.10 0.02 -0.09 -0.04 1.64 1.64 3m1iA1 LEU 17 HB3 0.11 -0.01 0.18 -0.04 1.64 1.88 3m1iA1 LEU 17 HG 0.01 -0.07 -0.14 -0.04 1.64 1.39 3m1iA1 LEU 17 HD13 -0.03 0.03 -0.05 -0.04 0.93 0.84 3m1iA1 LEU 17 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.96 3m1iA1 VAL 18 H -0.13 0.64 0.41 -0.55 8.24 8.62 3m1iA1 VAL 18 HA -0.30 0.19 0.91 -0.75 4.13 4.17 3m1iA1 VAL 18 HB -0.51 -0.06 0.03 -0.04 2.12 1.54 3m1iA1 VAL 18 HG13 0.01 0.02 -0.28 -0.04 0.97 0.68 3m1iA1 VAL 18 HG23 -0.09 0.03 -0.11 -0.04 0.95 0.74 3m1iA1 GLY 19 H -1.67 0.27 0.14 -0.55 8.43 6.63 3m1iA1 GLY 19 HA2 -1.27 0.02 0.44 -0.51 4.01 2.70 3m1iA1 GLY 19 HA3 -0.43 0.22 0.69 -0.51 4.01 3.97 3m1iA1 ASP 20 H 0.03 0.20 0.21 -0.55 8.40 8.29 3m1iA1 ASP 20 HA 0.42 0.14 0.33 -0.75 4.63 4.76 3m1iA1 ASP 20 HB2 0.17 -0.06 0.12 -0.04 2.71 2.90 3m1iA1 ASP 20 HB3 0.17 0.07 0.02 -0.04 2.70 2.92 3m1iA1 GLY 21 H 0.22 0.22 0.02 -0.55 8.43 8.35 3m1iA1 GLY 21 HA2 0.16 -0.06 0.49 -0.51 4.01 4.09 3m1iA1 GLY 21 HA3 0.19 0.05 0.25 -0.51 4.01 4.00 3m1iA1 GLY 22 H 0.03 0.05 0.18 -0.55 8.43 8.15 3m1iA1 GLY 22 HA2 -0.71 0.00 0.30 -0.51 4.01 3.09 3m1iA1 GLY 22 HA3 -0.37 0.19 0.36 -0.51 4.01 3.68 3m1iA1 THR 23 H -0.03 0.31 -0.27 -0.55 8.28 7.74 3m1iA1 THR 23 HA -0.02 0.11 0.26 -0.75 4.39 3.98 3m1iA1 THR 23 HB -0.02 0.00 -0.36 -0.04 4.32 3.90 3m1iA1 THR 23 HG23 0.06 0.02 -0.16 -0.04 1.22 1.10 3m1iA1 GLY 24 H -0.02 -0.11 -0.14 -0.55 8.43 7.62 3m1iA1 GLY 24 HA2 0.02 0.03 0.13 -0.51 4.01 3.67 3m1iA1 GLY 24 HA3 0.03 0.22 0.64 -0.51 4.01 4.38 3m1iA1 LYS 25 H 0.01 -0.01 -0.01 -0.55 8.42 7.86 3m1iA1 LYS 25 HA 0.07 0.17 0.40 -0.75 4.32 4.20 3m1iA1 LYS 25 HB2 0.04 -0.07 0.05 -0.04 1.87 1.85 3m1iA1 LYS 25 HB3 0.05 0.12 -0.08 -0.04 1.79 1.84 3m1iA1 LYS 25 HG2 -0.07 0.06 -0.16 -0.04 1.46 1.25 3m1iA1 LYS 25 HG3 -0.06 -0.16 -0.13 -0.04 1.46 1.07 3m1iA1 LYS 25 HD2 -0.12 0.07 -0.43 -0.04 1.69 1.18 3m1iA1 LYS 25 HD3 -0.23 0.00 -0.56 -0.04 1.68 0.85 3m1iA1 LYS 25 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3m1iA1 LYS 25 HE3 -0.13 0.18 -0.12 -0.04 2.99 2.88 3m1iA1 THR 26 H 0.08 0.02 -0.08 -0.55 8.28 7.76 3m1iA1 THR 26 HA 0.07 0.17 0.35 -0.75 4.39 4.23 3m1iA1 THR 26 HB 0.07 -0.06 0.03 -0.04 4.32 4.32 3m1iA1 THR 26 HG23 0.02 0.05 -0.09 -0.04 1.22 1.15 3m1iA1 THR 27 H 0.05 -0.06 -0.29 -0.55 8.28 7.44 3m1iA1 THR 27 HA -0.04 0.07 0.39 -0.75 4.39 4.05 3m1iA1 THR 27 HB 0.08 0.04 0.01 -0.04 4.32 4.41 3m1iA1 THR 27 HG23 -0.18 0.00 -0.08 -0.04 1.22 0.92 3m1iA1 PHE 28 H 0.27 0.48 -0.24 -0.55 8.34 8.30 3m1iA1 PHE 28 HA 0.16 0.03 0.48 -0.75 4.62 4.53 3m1iA1 PHE 28 HB2 0.10 -0.09 0.09 -0.04 3.15 3.21 3m1iA1 PHE 28 HB3 0.09 0.12 0.16 -0.04 3.06 3.39 3m1iA1 PHE 28 HD2 0.17 -0.04 -0.08 -0.04 7.28 7.29 3m1iA1 PHE 28 HE2 0.08 0.03 -0.05 -0.04 7.38 7.41 3m1iA1 PHE 28 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 3m1iA1 VAL 29 H 0.20 0.41 -0.15 -0.55 8.24 8.15 3m1iA1 VAL 29 HA 0.01 0.06 0.35 -0.75 4.13 3.79 3m1iA1 VAL 29 HB 0.01 0.03 0.15 -0.04 2.12 2.27 3m1iA1 VAL 29 HG13 -0.11 0.01 -0.09 -0.04 0.97 0.73 3m1iA1 VAL 29 HG23 0.21 0.04 0.00 -0.04 0.95 1.16 3m1iA1 LYS 30 H -0.02 0.49 -0.13 -0.55 8.42 8.21 3m1iA1 LYS 30 HA -0.12 0.05 0.38 -0.75 4.32 3.87 3m1iA1 LYS 30 HB2 -0.05 0.03 0.09 -0.04 1.87 1.89 3m1iA1 LYS 30 HB3 -0.06 -0.03 -0.19 -0.04 1.79 1.46 3m1iA1 LYS 30 HG2 -0.11 0.01 -0.00 -0.04 1.46 1.32 3m1iA1 LYS 30 HG3 -0.11 0.03 0.01 -0.04 1.46 1.34 3m1iA1 LYS 30 HD2 -0.05 -0.06 -0.12 -0.04 1.69 1.41 3m1iA1 LYS 30 HD3 -0.06 -0.03 -0.08 -0.04 1.68 1.46 3m1iA1 LYS 30 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 3m1iA1 LYS 30 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 3m1iA1 ARG 31 H -0.01 0.52 -0.10 -0.55 8.46 8.32 3m1iA1 ARG 31 HA -0.04 0.19 0.60 -0.75 4.34 4.34 3m1iA1 ARG 31 HB2 0.07 0.01 0.19 -0.04 1.90 2.13 3m1iA1 ARG 31 HB3 -0.01 0.05 0.20 -0.04 1.80 2.00 3m1iA1 ARG 31 HG2 -0.14 -0.08 -0.11 -0.04 1.67 1.30 3m1iA1 ARG 31 HG3 -0.15 -0.02 -0.08 -0.04 1.67 1.37 3m1iA1 ARG 31 HD2 0.11 -0.02 0.12 -0.04 3.22 3.39 3m1iA1 ARG 31 HD3 -0.20 -0.12 0.04 -0.04 3.22 2.90 3m1iA1 HIS 32 H -0.06 0.40 -0.18 -0.55 8.41 8.03 3m1iA1 HIS 32 HA -0.01 0.05 0.49 -0.75 4.63 4.41 3m1iA1 HIS 32 HB2 -0.24 0.08 0.16 -0.04 3.26 3.22 3m1iA1 HIS 32 HB3 -0.30 0.00 -0.08 -0.04 3.20 2.78 3m1iA1 HIS 32 HD2 -1.00 0.07 -0.02 -0.04 6.97 5.97 3m1iA1 HIS 32 HE1 -0.39 -0.10 -0.08 -0.04 7.75 7.14 3m1iA1 LEU 33 H -0.07 0.49 0.04 -0.55 8.37 8.29 3m1iA1 LEU 33 HA -0.11 0.07 0.63 -0.75 4.35 4.19 3m1iA1 LEU 33 HB2 -0.12 -0.01 0.24 -0.04 1.64 1.71 3m1iA1 LEU 33 HB3 -0.10 -0.04 -0.05 -0.04 1.64 1.42 3m1iA1 LEU 33 HG -0.10 -0.02 0.02 -0.04 1.64 1.49 3m1iA1 LEU 33 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.81 3m1iA1 LEU 33 HD23 -0.44 -0.04 -0.12 -0.04 0.89 0.25 3m1iA1 THR 34 H -0.07 0.51 0.05 -0.55 8.28 8.23 3m1iA1 THR 34 HA -0.05 0.35 1.25 -0.75 4.39 5.18 3m1iA1 THR 34 HB -0.04 -0.01 0.13 -0.04 4.32 4.36 3m1iA1 THR 34 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 3m1iA1 GLY 35 H -0.06 0.32 0.07 -0.55 8.43 8.22 3m1iA1 GLY 35 HA2 -0.07 0.13 0.38 -0.51 4.01 3.94 3m1iA1 GLY 35 HA3 -0.05 0.09 0.65 -0.51 4.01 4.20 3m1iA1 GLU 36 H -0.03 0.01 -0.19 -0.55 8.60 7.84 3m1iA1 GLU 36 HA 0.01 0.11 0.18 -0.75 4.29 3.83 3m1iA1 GLU 36 HB2 -0.01 -0.04 -0.06 -0.04 2.09 1.94 3m1iA1 GLU 36 HB3 -0.02 0.06 -0.05 -0.04 1.99 1.94 3m1iA1 GLU 36 HG2 -0.04 0.07 -0.15 -0.04 2.34 2.18 3m1iA1 GLU 36 HG3 -0.05 -0.13 -0.43 -0.04 2.34 1.69 3m1iA1 PHE 37 H 0.11 0.19 0.06 -0.55 8.34 8.14 3m1iA1 PHE 37 HA -0.02 0.20 0.84 -0.75 4.62 4.89 3m1iA1 PHE 37 HB2 -0.04 0.16 0.04 -0.04 3.15 3.27 3m1iA1 PHE 37 HB3 -0.03 -0.03 0.15 -0.04 3.06 3.11 3m1iA1 PHE 37 HD2 -0.01 0.08 -0.14 -0.04 7.28 7.16 3m1iA1 PHE 37 HE2 0.01 -0.12 -0.17 -0.04 7.38 7.06 3m1iA1 PHE 37 HZ 0.01 -0.07 -0.07 -0.04 7.32 7.14 3m1iA1 GLU 38 H -0.36 0.17 -0.06 -0.55 8.60 7.81 3m1iA1 GLU 38 HA -0.17 0.07 0.57 -0.75 4.29 4.01 3m1iA1 GLU 38 HB2 -0.13 0.05 0.00 -0.04 2.09 1.97 3m1iA1 GLU 38 HB3 -0.21 -0.07 0.10 -0.04 1.99 1.77 3m1iA1 GLU 38 HG2 -0.06 -0.01 -0.05 -0.04 2.34 2.18 3m1iA1 GLU 38 HG3 -0.10 0.22 -0.15 -0.04 2.34 2.27 3m1iA1 LYS 39 H -0.12 0.18 0.18 -0.55 8.42 8.11 3m1iA1 LYS 39 HA -0.18 0.11 0.57 -0.75 4.32 4.07 3m1iA1 LYS 39 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 3m1iA1 LYS 39 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.76 3m1iA1 LYS 39 HG2 0.29 -0.02 -0.00 -0.04 1.46 1.69 3m1iA1 LYS 39 HG3 0.18 0.11 -0.00 -0.04 1.46 1.70 3m1iA1 LYS 39 HD2 0.08 0.02 0.03 -0.04 1.69 1.77 3m1iA1 LYS 39 HD3 0.10 -0.03 0.01 -0.04 1.68 1.72 3m1iA1 LYS 39 HE2 0.17 -0.02 -0.01 -0.04 2.99 3.09 3m1iA1 LYS 39 HE3 0.19 0.08 0.01 -0.04 2.99 3.23 3m1iA1 LYS 40 H -0.05 0.03 -0.06 -0.55 8.42 7.78 3m1iA1 LYS 40 HA 0.04 0.14 0.50 -0.75 4.32 4.24 3m1iA1 LYS 40 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.78 3m1iA1 LYS 40 HB3 0.01 0.04 -0.07 -0.04 1.79 1.74 3m1iA1 LYS 40 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 3m1iA1 LYS 40 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 3m1iA1 LYS 40 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 3m1iA1 LYS 40 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 3m1iA1 LYS 40 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 3m1iA1 LYS 40 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 3m1iA1 TYR 41 H 0.15 0.18 0.11 -0.55 8.29 8.18 3m1iA1 TYR 41 HA -0.01 0.14 0.87 -0.75 4.56 4.80 3m1iA1 TYR 41 HB2 0.01 0.07 0.03 -0.04 3.06 3.13 3m1iA1 TYR 41 HB3 0.02 0.03 0.18 -0.04 2.98 3.17 3m1iA1 TYR 41 HD2 0.03 0.06 -0.05 -0.04 7.15 7.15 3m1iA1 TYR 41 HE2 0.06 -0.04 -0.06 -0.04 6.85 6.77 3m1iA1 ILE 42 H 0.04 0.25 -0.05 -0.55 8.25 7.94 3m1iA1 ILE 42 HA -0.25 0.19 0.96 -0.75 4.18 4.32 3m1iA1 ILE 42 HB -0.06 -0.01 0.05 -0.04 1.89 1.84 3m1iA1 ILE 42 HG12 -0.07 0.08 -0.43 -0.04 1.49 1.04 3m1iA1 ILE 42 HG13 -0.03 -0.03 -0.28 -0.04 1.21 0.83 3m1iA1 ILE 42 HG23 -0.10 0.04 -0.11 -0.04 0.93 0.72 3m1iA1 ILE 42 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.73 3m1iA1 ALA 43 H -0.43 0.17 0.00 -0.55 8.40 7.59 3m1iA1 ALA 43 HA 0.02 -0.13 0.26 -0.75 4.34 3.74 3m1iA1 ALA 43 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 3m1iA1 THR 44 H 0.10 -0.08 0.17 -0.55 8.28 7.91 3m1iA1 THR 44 HA -0.06 0.15 0.35 -0.75 4.39 4.08 3m1iA1 THR 44 HB 0.07 -0.11 -0.11 -0.04 4.32 4.12 3m1iA1 THR 44 HG23 -0.01 0.07 -0.39 -0.04 1.22 0.84 3m1iA1 ILE 45 H -0.12 0.22 0.05 -0.55 8.25 7.85 3m1iA1 ILE 45 HA -0.09 0.14 0.94 -0.75 4.18 4.40 3m1iA1 ILE 45 HB -0.18 0.01 0.17 -0.04 1.89 1.84 3m1iA1 ILE 45 HG12 -1.41 -0.01 -0.10 -0.04 1.49 -0.07 3m1iA1 ILE 45 HG13 -0.56 0.05 -0.30 -0.04 1.21 0.36 3m1iA1 ILE 45 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.79 3m1iA1 ILE 45 HD13 -0.35 -0.00 -0.02 -0.04 0.88 0.47 3m1iA1 GLY 46 H 0.18 0.69 0.18 -0.55 8.43 8.93 3m1iA1 GLY 46 HA2 0.34 -0.00 0.21 -0.51 4.01 4.05 3m1iA1 GLY 46 HA3 0.14 0.04 0.46 -0.51 4.01 4.15 3m1iA1 VAL 47 H -0.14 0.43 0.36 -0.55 8.24 8.34 3m1iA1 VAL 47 HA -0.20 0.23 0.78 -0.75 4.13 4.19 3m1iA1 VAL 47 HB -1.28 -0.01 -0.25 -0.04 2.12 0.54 3m1iA1 VAL 47 HG13 -0.49 -0.02 -0.12 -0.04 0.97 0.29 3m1iA1 VAL 47 HG23 -0.21 0.01 -0.34 -0.04 0.95 0.37 3m1iA1 GLU 48 H -0.13 0.60 0.29 -0.55 8.60 8.82 3m1iA1 GLU 48 HA -0.30 0.24 0.85 -0.75 4.29 4.33 3m1iA1 GLU 48 HB2 -0.08 -0.05 0.04 -0.04 2.09 1.96 3m1iA1 GLU 48 HB3 -0.34 0.05 0.07 -0.04 1.99 1.73 3m1iA1 GLU 48 HG2 -0.13 0.16 -0.09 -0.04 2.34 2.24 3m1iA1 GLU 48 HG3 -0.06 -0.09 -0.16 -0.04 2.34 1.99 3m1iA1 VAL 49 H -0.46 0.19 0.14 -0.55 8.24 7.56 3m1iA1 VAL 49 HA -0.41 0.32 0.82 -0.75 4.13 4.11 3m1iA1 VAL 49 HB -0.44 -0.02 0.09 -0.04 2.12 1.70 3m1iA1 VAL 49 HG13 -0.28 0.00 -0.26 -0.04 0.97 0.39 3m1iA1 VAL 49 HG23 -1.32 -0.00 -0.16 -0.04 0.95 -0.58 3m1iA1 HIS 50 H 0.05 0.54 0.28 -0.55 8.41 8.74 3m1iA1 HIS 50 HA -0.04 0.24 1.07 -0.75 4.63 5.14 3m1iA1 HIS 50 HB2 0.02 -0.06 0.13 -0.04 3.26 3.30 3m1iA1 HIS 50 HB3 -0.02 0.12 -0.00 -0.04 3.20 3.26 3m1iA1 HIS 50 HD2 -0.00 0.03 -0.10 -0.04 6.97 6.85 3m1iA1 HIS 50 HE1 -0.04 -0.03 -0.06 -0.04 7.75 7.58 3m1iA1 PRO 51 HA 0.10 0.24 0.88 -0.51 4.44 5.16 3m1iA1 PRO 51 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 3m1iA1 PRO 51 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 3m1iA1 PRO 51 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 3m1iA1 PRO 51 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3m1iA1 PRO 51 HD2 0.03 0.10 0.26 -0.04 3.68 4.03 3m1iA1 PRO 51 HD3 -0.01 0.12 0.05 -0.04 3.65 3.77 3m1iA1 LEU 52 H 0.10 0.73 0.40 -0.55 8.37 9.06 3m1iA1 LEU 52 HA -0.15 0.12 0.72 -0.75 4.35 4.29 3m1iA1 LEU 52 HB2 -0.06 0.03 -0.13 -0.04 1.64 1.43 3m1iA1 LEU 52 HB3 0.05 -0.06 0.13 -0.04 1.64 1.72 3m1iA1 LEU 52 HG -0.69 0.01 -0.25 -0.04 1.64 0.67 3m1iA1 LEU 52 HD13 -0.39 0.00 -0.04 -0.04 0.93 0.45 3m1iA1 LEU 52 HD23 -0.72 -0.03 -0.08 -0.04 0.89 0.02 3m1iA1 SER 53 H -0.29 0.24 0.19 -0.55 8.46 8.05 3m1iA1 SER 53 HA -0.05 0.29 1.10 -0.75 4.49 5.08 3m1iA1 SER 53 HB2 -0.16 -0.03 0.01 -0.04 3.95 3.72 3m1iA1 SER 53 HB3 -0.18 0.04 -0.06 -0.04 3.93 3.69 3m1iA1 PHE 54 H 0.16 0.71 0.38 -0.55 8.34 9.04 3m1iA1 PHE 54 HA -0.04 0.16 0.78 -0.75 4.62 4.77 3m1iA1 PHE 54 HB2 0.23 -0.01 -0.00 -0.04 3.15 3.33 3m1iA1 PHE 54 HB3 -0.05 0.03 -0.02 -0.04 3.06 2.99 3m1iA1 PHE 54 HD2 -0.21 0.02 -0.09 -0.04 7.28 6.97 3m1iA1 PHE 54 HE2 -0.60 -0.02 -0.10 -0.04 7.38 6.62 3m1iA1 PHE 54 HZ -1.47 -0.04 -0.08 -0.04 7.32 5.69 3m1iA1 TYR 55 H 0.31 0.16 0.14 -0.55 8.29 8.36 3m1iA1 TYR 55 HA 0.13 0.11 0.85 -0.75 4.56 4.90 3m1iA1 TYR 55 HB2 0.07 0.02 0.13 -0.04 3.06 3.24 3m1iA1 TYR 55 HB3 0.08 0.07 -0.14 -0.04 2.98 2.95 3m1iA1 TYR 55 HD2 0.02 0.01 -0.02 -0.04 7.15 7.13 3m1iA1 TYR 55 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 3m1iA1 THR 56 H 0.20 0.42 0.04 -0.55 8.28 8.40 3m1iA1 THR 56 HA 0.26 0.22 0.99 -0.75 4.39 5.11 3m1iA1 THR 56 HB 0.19 0.01 0.09 -0.04 4.32 4.57 3m1iA1 THR 56 HG23 0.30 0.03 -0.29 -0.04 1.22 1.22 3m1iA1 ASN 57 H 0.14 0.42 0.21 -0.55 8.53 8.75 3m1iA1 ASN 57 HA -0.00 0.09 0.58 -0.75 4.76 4.67 3m1iA1 ASN 57 HB2 -0.12 0.01 0.15 -0.04 2.88 2.88 3m1iA1 ASN 57 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 3m1iA1 ASN 57 HD21 0.16 0.44 0.05 -0.04 7.03 7.64 3m1iA1 ASN 57 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.66 3m1iA1 PHE 58 H 0.24 0.04 -0.50 -0.55 8.34 7.57 3m1iA1 PHE 58 HA 0.03 0.19 0.77 -0.75 4.62 4.85 3m1iA1 PHE 58 HB2 0.02 -0.01 -0.01 -0.04 3.15 3.10 3m1iA1 PHE 58 HB3 0.02 0.05 0.14 -0.04 3.06 3.22 3m1iA1 PHE 58 HD2 0.00 -0.06 -0.08 -0.04 7.28 7.10 3m1iA1 PHE 58 HE2 -0.01 0.03 -0.27 -0.04 7.38 7.09 3m1iA1 PHE 58 HZ -0.01 -0.04 -0.11 -0.04 7.32 7.12 3m1iA1 GLY 59 H 0.09 0.37 -0.19 -0.55 8.43 8.16 3m1iA1 GLY 59 HA2 0.09 -0.01 0.34 -0.51 4.01 3.92 3m1iA1 GLY 59 HA3 0.07 0.19 0.73 -0.51 4.01 4.48 3m1iA1 GLU 60 H -0.04 0.10 0.18 -0.55 8.60 8.30 3m1iA1 GLU 60 HA -0.18 0.18 0.71 -0.75 4.29 4.25 3m1iA1 GLU 60 HB2 -0.70 -0.07 0.09 -0.04 2.09 1.38 3m1iA1 GLU 60 HB3 -0.20 0.00 0.15 -0.04 1.99 1.90 3m1iA1 GLU 60 HG2 -0.19 0.06 -0.27 -0.04 2.34 1.89 3m1iA1 GLU 60 HG3 -0.47 0.01 -0.10 -0.04 2.34 1.73 3m1iA1 ILE 61 H 0.05 0.54 0.39 -0.55 8.25 8.68 3m1iA1 ILE 61 HA -0.01 0.33 0.78 -0.75 4.18 4.53 3m1iA1 ILE 61 HB 0.05 0.02 0.04 -0.04 1.89 1.96 3m1iA1 ILE 61 HG12 0.21 0.01 -0.05 -0.04 1.49 1.62 3m1iA1 ILE 61 HG13 0.27 -0.12 0.15 -0.04 1.21 1.47 3m1iA1 ILE 61 HG23 0.11 0.02 -0.16 -0.04 0.93 0.85 3m1iA1 ILE 61 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.83 3m1iA1 LYS 62 H -0.12 0.58 0.28 -0.55 8.42 8.60 3m1iA1 LYS 62 HA -0.00 0.15 0.97 -0.75 4.32 4.69 3m1iA1 LYS 62 HB2 -0.09 0.10 -0.12 -0.04 1.87 1.72 3m1iA1 LYS 62 HB3 -0.10 -0.11 0.05 -0.04 1.79 1.60 3m1iA1 LYS 62 HG2 -0.05 -0.05 -0.15 -0.04 1.46 1.17 3m1iA1 LYS 62 HG3 -0.05 0.00 -0.14 -0.04 1.46 1.24 3m1iA1 LYS 62 HD2 0.06 0.13 -0.13 -0.04 1.69 1.71 3m1iA1 LYS 62 HD3 0.01 -0.10 -0.16 -0.04 1.68 1.39 3m1iA1 LYS 62 HE2 0.02 -0.05 -0.26 -0.04 2.99 2.66 3m1iA1 LYS 62 HE3 0.05 -0.05 -0.13 -0.04 2.99 2.82 3m1iA1 PHE 63 H 0.24 0.93 0.47 -0.55 8.34 9.42 3m1iA1 PHE 63 HA 0.24 0.25 1.01 -0.75 4.62 5.37 3m1iA1 PHE 63 HB2 0.21 0.01 0.14 -0.04 3.15 3.47 3m1iA1 PHE 63 HB3 0.30 -0.03 -0.09 -0.04 3.06 3.20 3m1iA1 PHE 63 HD2 0.33 0.07 -0.14 -0.04 7.28 7.51 3m1iA1 PHE 63 HE2 0.23 -0.01 -0.19 -0.04 7.38 7.38 3m1iA1 PHE 63 HZ 0.14 0.00 -0.16 -0.04 7.32 7.26 3m1iA1 ASP 64 H 0.29 0.51 0.12 -0.55 8.40 8.78 3m1iA1 ASP 64 HA 0.23 0.15 0.79 -0.75 4.63 5.05 3m1iA1 ASP 64 HB2 0.32 -0.00 0.05 -0.04 2.71 3.03 3m1iA1 ASP 64 HB3 0.48 -0.01 -0.11 -0.04 2.70 3.01 3m1iA1 VAL 65 H 0.26 0.59 0.10 -0.55 8.24 8.64 3m1iA1 VAL 65 HA 0.37 0.19 0.61 -0.75 4.13 4.54 3m1iA1 VAL 65 HB 0.24 0.07 0.19 -0.04 2.12 2.57 3m1iA1 VAL 65 HG13 0.24 -0.03 -0.21 -0.04 0.97 0.93 3m1iA1 VAL 65 HG23 0.29 0.01 -0.12 -0.04 0.95 1.10 3m1iA1 TRP 66 H 0.53 0.95 0.41 -0.55 7.97 9.31 3m1iA1 TRP 66 HA 0.01 0.11 0.61 -0.75 4.62 4.60 3m1iA1 TRP 66 HB2 0.10 0.04 0.28 -0.04 3.23 3.60 3m1iA1 TRP 66 HB3 0.03 -0.05 0.01 -0.04 3.23 3.18 3m1iA1 TRP 66 HD1 0.10 0.06 -0.44 -0.04 7.22 6.90 3m1iA1 TRP 66 HE1 0.06 -0.03 -0.14 -0.04 10.20 10.05 3m1iA1 TRP 66 HE3 0.04 -0.09 -0.04 -0.04 7.59 7.47 3m1iA1 TRP 66 HZ2 0.05 -0.02 -0.07 -0.04 7.44 7.36 3m1iA1 TRP 66 HZ3 0.24 -0.06 -0.03 -0.04 7.13 7.24 3m1iA1 TRP 66 HH2 0.09 -0.03 -0.05 -0.04 7.19 7.16 3m1iA1 ASP 67 H 0.07 0.73 0.26 -0.55 8.40 8.91 3m1iA1 ASP 67 HA 0.12 0.03 0.60 -0.75 4.63 4.63 3m1iA1 ASP 67 HB2 0.18 0.05 0.05 -0.04 2.71 2.95 3m1iA1 ASP 67 HB3 0.11 0.02 0.27 -0.04 2.70 3.06 3m1iA1 THR 68 H 0.08 0.48 0.33 -0.55 8.28 8.62 3m1iA1 THR 68 HA -0.03 0.18 0.79 -0.75 4.39 4.57 3m1iA1 THR 68 HB 0.28 0.04 0.16 -0.04 4.32 4.76 3m1iA1 THR 68 HG23 0.29 0.02 -0.05 -0.04 1.22 1.44 3m1iA1 ALA 69 H 0.16 0.61 0.23 -0.55 8.40 8.85 3m1iA1 ALA 69 HA 0.14 -0.13 0.45 -0.75 4.34 4.05 3m1iA1 ALA 69 HB3 0.24 -0.03 -0.09 -0.04 1.41 1.49 3m1iA1 GLY 70 H 0.16 -0.04 0.17 -0.55 8.43 8.18 3m1iA1 GLY 70 HA2 0.26 0.23 0.68 -0.51 4.01 4.67 3m1iA1 GLY 70 HA3 0.13 0.03 0.21 -0.51 4.01 3.88 3m1iA1 LEU 71 H 0.27 0.07 0.02 -0.55 8.37 8.19 3m1iA1 LEU 71 HA 0.17 0.09 0.68 -0.75 4.35 4.53 3m1iA1 LEU 71 HB2 0.17 0.04 0.08 -0.04 1.64 1.89 3m1iA1 LEU 71 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 3m1iA1 LEU 71 HG 0.28 -0.13 0.10 -0.04 1.64 1.85 3m1iA1 LEU 71 HD13 0.22 0.04 0.01 -0.04 0.93 1.16 3m1iA1 LEU 71 HD23 0.17 0.02 0.02 -0.04 0.89 1.05 3m1iA1 GLU 72 H 0.07 0.16 0.19 -0.55 8.60 8.47 3m1iA1 GLU 72 HA 0.10 0.15 0.30 -0.75 4.29 4.09 3m1iA1 GLU 72 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 3m1iA1 GLU 72 HB3 -0.00 -0.03 0.13 -0.04 1.99 2.05 3m1iA1 GLU 72 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 3m1iA1 GLU 72 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 3m1iA1 LYS 73 H -0.12 0.05 -0.15 -0.55 8.42 7.64 3m1iA1 LYS 73 HA -0.06 0.15 0.40 -0.75 4.32 4.05 3m1iA1 LYS 73 HB2 -0.30 0.06 0.07 -0.04 1.87 1.66 3m1iA1 LYS 73 HB3 -0.18 0.02 0.09 -0.04 1.79 1.68 3m1iA1 LYS 73 HG2 -0.33 -0.11 0.02 -0.04 1.46 1.00 3m1iA1 LYS 73 HG3 -1.11 0.02 -0.14 -0.04 1.46 0.19 3m1iA1 LYS 73 HD2 -0.57 0.05 -0.04 -0.04 1.69 1.09 3m1iA1 LYS 73 HD3 -0.25 0.02 0.00 -0.04 1.68 1.41 3m1iA1 LYS 73 HE2 -0.27 -0.06 -0.01 -0.04 2.99 2.61 3m1iA1 LYS 73 HE3 -0.72 0.00 -0.04 -0.04 2.99 2.19 3m1iA1 PHE 74 H 0.04 0.35 -0.50 -0.55 8.34 7.67 3m1iA1 PHE 74 HA 0.07 0.25 1.02 -0.75 4.62 5.21 3m1iA1 PHE 74 HB2 0.09 -0.00 0.08 -0.04 3.15 3.28 3m1iA1 PHE 74 HB3 0.07 -0.13 0.36 -0.04 3.06 3.32 3m1iA1 PHE 74 HD2 0.04 0.02 -0.05 -0.04 7.28 7.26 3m1iA1 PHE 74 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.27 3m1iA1 PHE 74 HZ -0.00 0.01 -0.05 -0.04 7.32 7.24 3m1iA1 GLY 75 H 0.16 0.44 -0.25 -0.55 8.43 8.22 3m1iA1 GLY 75 HA2 0.28 0.10 0.29 -0.51 4.01 4.18 3m1iA1 GLY 75 HA3 0.17 0.07 0.25 -0.51 4.01 3.99 3m1iA1 GLY 76 H 0.16 0.09 -0.33 -0.55 8.43 7.81 3m1iA1 GLY 76 HA2 0.13 0.05 0.26 -0.51 4.01 3.95 3m1iA1 GLY 76 HA3 0.27 -0.01 0.33 -0.51 4.01 4.09 3m1iA1 LEU 77 H -0.18 0.14 0.19 -0.55 8.37 7.98 3m1iA1 LEU 77 HA -0.17 0.13 0.48 -0.75 4.35 4.04 3m1iA1 LEU 77 HB2 -1.18 0.04 -0.01 -0.04 1.64 0.45 3m1iA1 LEU 77 HB3 -0.46 -0.10 -0.03 -0.04 1.64 1.00 3m1iA1 LEU 77 HG -0.11 0.02 0.01 -0.04 1.64 1.52 3m1iA1 LEU 77 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 3m1iA1 LEU 77 HD23 0.10 0.02 -0.06 -0.04 0.89 0.91 3m1iA1 ARG 78 H -0.24 0.49 -0.18 -0.55 8.46 7.98 3m1iA1 ARG 78 HA 0.08 0.12 0.33 -0.75 4.34 4.12 3m1iA1 ARG 78 HB2 -0.11 0.09 -0.43 -0.04 1.90 1.42 3m1iA1 ARG 78 HB3 -0.04 -0.07 0.12 -0.04 1.80 1.78 3m1iA1 ARG 78 HG2 0.08 -0.02 -0.04 -0.04 1.67 1.65 3m1iA1 ARG 78 HG3 0.06 0.09 -0.28 -0.04 1.67 1.50 3m1iA1 ARG 78 HD2 -0.00 0.14 -0.15 -0.04 3.22 3.17 3m1iA1 ARG 78 HD3 -0.04 -0.01 -0.14 -0.04 3.22 2.99 3m1iA1 ASP 79 H -0.19 0.15 0.17 -0.55 8.40 7.98 3m1iA1 ASP 79 HA -1.49 0.07 0.32 -0.75 4.63 2.77 3m1iA1 ASP 79 HB2 -0.12 0.09 0.12 -0.04 2.71 2.76 3m1iA1 ASP 79 HB3 -0.07 -0.01 0.09 -0.04 2.70 2.66 3m1iA1 GLY 80 H -0.33 0.66 -0.28 -0.55 8.43 7.94 3m1iA1 GLY 80 HA2 -0.12 0.04 0.40 -0.51 4.01 3.83 3m1iA1 GLY 80 HA3 -0.19 0.02 0.25 -0.51 4.01 3.58 3m1iA1 TYR 81 H -0.38 0.51 -0.42 -0.55 8.29 7.45 3m1iA1 TYR 81 HA 0.27 0.06 0.40 -0.75 4.56 4.53 3m1iA1 TYR 81 HB2 0.17 0.09 0.00 -0.04 3.06 3.28 3m1iA1 TYR 81 HB3 0.51 -0.03 -0.01 -0.04 2.98 3.41 3m1iA1 TYR 81 HD2 0.30 0.07 -0.03 -0.04 7.15 7.45 3m1iA1 TYR 81 HE2 0.12 0.14 0.03 -0.04 6.85 7.09 3m1iA1 TYR 82 H -0.16 0.41 -0.37 -0.55 8.29 7.63 3m1iA1 TYR 82 HA -0.02 0.06 0.26 -0.75 4.56 4.10 3m1iA1 TYR 82 HB2 0.03 0.09 -0.02 -0.04 3.06 3.12 3m1iA1 TYR 82 HB3 0.03 -0.01 0.05 -0.04 2.98 3.01 3m1iA1 TYR 82 HD2 0.13 0.08 -0.16 -0.04 7.15 7.15 3m1iA1 TYR 82 HE2 0.23 -0.05 -0.22 -0.04 6.85 6.77 3m1iA1 ILE 83 H 0.01 0.21 -0.41 -0.55 8.25 7.52 3m1iA1 ILE 83 HA 0.01 0.02 0.42 -0.75 4.18 3.88 3m1iA1 ILE 83 HB -0.03 0.05 0.05 -0.04 1.89 1.93 3m1iA1 ILE 83 HG12 0.00 -0.00 0.05 -0.04 1.49 1.50 3m1iA1 ILE 83 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 3m1iA1 ILE 83 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3m1iA1 ILE 83 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.88 3m1iA1 ASN 84 H -0.02 0.13 0.20 -0.55 8.53 8.29 3m1iA1 ASN 84 HA -0.03 0.01 0.34 -0.75 4.76 4.32 3m1iA1 ASN 84 HB2 -0.13 0.23 0.07 -0.04 2.88 3.01 3m1iA1 ASN 84 HB3 -0.05 -0.05 0.16 -0.04 2.79 2.81 3m1iA1 ASN 84 HD21 0.00 -0.05 -0.08 -0.04 7.03 6.86 3m1iA1 ASN 84 HD22 -0.03 0.04 -0.11 -0.04 7.74 7.61 3m1iA1 ALA 85 H -0.06 0.46 -0.34 -0.55 8.40 7.90 3m1iA1 ALA 85 HA -0.12 -0.03 0.44 -0.75 4.34 3.86 3m1iA1 ALA 85 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 3m1iA1 GLN 86 H 0.05 0.56 0.40 -0.55 8.47 8.94 3m1iA1 GLN 86 HA 0.04 0.24 1.03 -0.75 4.36 4.91 3m1iA1 GLN 86 HB2 0.19 -0.07 0.19 -0.04 2.15 2.42 3m1iA1 GLN 86 HB3 0.11 -0.00 0.20 -0.04 2.02 2.29 3m1iA1 GLN 86 HG2 0.08 0.01 0.04 -0.04 2.40 2.49 3m1iA1 GLN 86 HG3 0.05 0.15 -0.16 -0.04 2.39 2.39 3m1iA1 GLN 86 HE21 0.07 0.05 0.10 -0.04 6.97 7.15 3m1iA1 GLN 86 HE22 0.14 0.00 0.06 -0.04 7.69 7.86 3m1iA1 CYS 87 H 0.06 0.31 0.25 -0.55 8.50 8.58 3m1iA1 CYS 87 HA 0.05 0.24 0.55 -0.75 4.58 4.66 3m1iA1 CYS 87 HB2 0.09 -0.01 0.13 -0.04 2.97 3.14 3m1iA1 CYS 87 HB3 0.04 0.16 -0.10 -0.04 2.97 3.02 3m1iA1 ALA 88 H 0.08 0.51 0.35 -0.55 8.40 8.79 3m1iA1 ALA 88 HA 0.02 0.10 0.86 -0.75 4.34 4.57 3m1iA1 ALA 88 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.28 3m1iA1 ILE 89 H -0.02 0.51 0.34 -0.55 8.25 8.53 3m1iA1 ILE 89 HA -0.04 0.29 0.86 -0.75 4.18 4.54 3m1iA1 ILE 89 HB -0.08 -0.08 0.12 -0.04 1.89 1.82 3m1iA1 ILE 89 HG12 -0.17 0.02 -0.02 -0.04 1.49 1.27 3m1iA1 ILE 89 HG13 -0.13 -0.01 -0.41 -0.04 1.21 0.62 3m1iA1 ILE 89 HG23 -0.20 -0.03 -0.22 -0.04 0.93 0.44 3m1iA1 ILE 89 HD13 -0.39 -0.01 -0.17 -0.04 0.88 0.27 3m1iA1 ILE 90 H 0.00 0.69 0.34 -0.55 8.25 8.74 3m1iA1 ILE 90 HA -0.08 0.23 0.91 -0.75 4.18 4.49 3m1iA1 ILE 90 HB 0.12 -0.05 0.14 -0.04 1.89 2.05 3m1iA1 ILE 90 HG12 0.06 0.02 -0.13 -0.04 1.49 1.40 3m1iA1 ILE 90 HG13 0.07 0.01 -0.26 -0.04 1.21 0.99 3m1iA1 ILE 90 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.83 3m1iA1 ILE 90 HD13 0.26 0.01 -0.14 -0.04 0.88 0.97 3m1iA1 MET 91 H -0.14 0.71 0.38 -0.55 8.47 8.88 3m1iA1 MET 91 HA -0.07 0.27 1.02 -0.75 4.52 4.98 3m1iA1 MET 91 HB2 -0.15 0.01 -0.13 -0.04 2.15 1.84 3m1iA1 MET 91 HB3 -0.13 -0.03 0.01 -0.04 2.03 1.83 3m1iA1 MET 91 HG2 -0.09 -0.24 -0.39 -0.04 2.63 1.87 3m1iA1 MET 91 HG3 -0.13 0.22 -0.08 -0.04 2.56 2.52 3m1iA1 MET 91 HE3 -0.42 -0.00 -0.16 -0.04 2.10 1.48 3m1iA1 PHE 92 H -0.20 0.64 0.43 -0.55 8.34 8.66 3m1iA1 PHE 92 HA 0.02 0.07 0.53 -0.75 4.62 4.49 3m1iA1 PHE 92 HB2 0.11 -0.19 -0.13 -0.04 3.15 2.91 3m1iA1 PHE 92 HB3 0.09 0.15 -0.14 -0.04 3.06 3.12 3m1iA1 PHE 92 HD2 0.14 0.04 -0.27 -0.04 7.28 7.14 3m1iA1 PHE 92 HE2 0.15 0.03 -0.23 -0.04 7.38 7.29 3m1iA1 PHE 92 HZ -0.04 0.05 -0.13 -0.04 7.32 7.15 3m1iA1 ASP 93 H 0.30 0.19 0.16 -0.55 8.40 8.50 3m1iA1 ASP 93 HA -0.07 0.27 0.93 -0.75 4.63 5.00 3m1iA1 ASP 93 HB2 0.01 0.09 -0.02 -0.04 2.71 2.75 3m1iA1 ASP 93 HB3 0.09 -0.04 0.16 -0.04 2.70 2.87 3m1iA1 VAL 94 H -0.05 0.77 0.21 -0.55 8.24 8.62 3m1iA1 VAL 94 HA 0.23 0.06 0.27 -0.75 4.13 3.93 3m1iA1 VAL 94 HB 0.07 0.11 0.15 -0.04 2.12 2.40 3m1iA1 VAL 94 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 3m1iA1 VAL 94 HG23 0.00 0.05 -0.20 -0.04 0.95 0.76 3m1iA1 THR 95 H 0.05 0.07 -0.42 -0.55 8.28 7.42 3m1iA1 THR 95 HA 0.04 0.13 0.76 -0.75 4.39 4.57 3m1iA1 THR 95 HB 0.02 0.06 0.14 -0.04 4.32 4.51 3m1iA1 THR 95 HG23 0.02 0.06 -0.02 -0.04 1.22 1.24 3m1iA1 SER 96 H 0.11 0.54 -0.23 -0.55 8.46 8.33 3m1iA1 SER 96 HA 0.06 0.19 0.92 -0.75 4.49 4.90 3m1iA1 SER 96 HB2 0.05 0.11 -0.17 -0.04 3.95 3.90 3m1iA1 SER 96 HB3 0.09 -0.04 0.15 -0.04 3.93 4.08 3m1iA1 ARG 97 H 0.06 0.28 0.07 -0.55 8.46 8.31 3m1iA1 ARG 97 HA 0.10 0.08 0.32 -0.75 4.34 4.09 3m1iA1 ARG 97 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 3m1iA1 ARG 97 HB3 0.05 0.03 0.01 -0.04 1.80 1.86 3m1iA1 ARG 97 HG2 0.04 0.04 -0.12 -0.04 1.67 1.59 3m1iA1 ARG 97 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.64 3m1iA1 ARG 97 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 3m1iA1 ARG 97 HD3 0.03 -0.01 0.01 -0.04 3.22 3.20 3m1iA1 ILE 98 H 0.06 0.12 -0.19 -0.55 8.25 7.69 3m1iA1 ILE 98 HA 0.03 0.10 0.38 -0.75 4.18 3.94 3m1iA1 ILE 98 HB 0.04 0.03 0.10 -0.04 1.89 2.02 3m1iA1 ILE 98 HG12 0.04 -0.01 -0.00 -0.04 1.49 1.48 3m1iA1 ILE 98 HG13 0.02 0.01 0.11 -0.04 1.21 1.30 3m1iA1 ILE 98 HG23 0.06 -0.00 -0.07 -0.04 0.93 0.88 3m1iA1 ILE 98 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 3m1iA1 THR 99 H 0.12 0.37 -0.33 -0.55 8.28 7.88 3m1iA1 THR 99 HA 0.15 0.06 0.45 -0.75 4.39 4.30 3m1iA1 THR 99 HB 0.21 -0.03 0.19 -0.04 4.32 4.64 3m1iA1 THR 99 HG23 0.11 0.00 -0.00 -0.04 1.22 1.29 3m1iA1 TYR 100 H 0.16 0.29 -0.08 -0.55 8.29 8.10 3m1iA1 TYR 100 HA -0.50 0.06 0.60 -0.75 4.56 3.97 3m1iA1 TYR 100 HB2 -0.45 -0.03 0.04 -0.04 3.06 2.57 3m1iA1 TYR 100 HB3 -0.18 0.11 0.08 -0.04 2.98 2.95 3m1iA1 TYR 100 HD2 -1.16 0.01 -0.09 -0.04 7.15 5.86 3m1iA1 TYR 100 HE2 -0.23 0.04 -0.02 -0.04 6.85 6.60 3m1iA1 LYS 101 H -0.01 0.45 -0.05 -0.55 8.42 8.26 3m1iA1 LYS 101 HA -0.22 0.06 0.54 -0.75 4.32 3.94 3m1iA1 LYS 101 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.93 3m1iA1 LYS 101 HB3 -0.03 0.06 0.16 -0.04 1.79 1.94 3m1iA1 LYS 101 HG2 -0.07 0.00 -0.07 -0.04 1.46 1.27 3m1iA1 LYS 101 HG3 -0.07 0.01 0.08 -0.04 1.46 1.44 3m1iA1 LYS 101 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 3m1iA1 LYS 101 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3m1iA1 LYS 101 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3m1iA1 LYS 101 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 3m1iA1 ASN 102 H -0.04 0.31 -0.36 -0.55 8.53 7.90 3m1iA1 ASN 102 HA -0.13 0.10 0.55 -0.75 4.76 4.54 3m1iA1 ASN 102 HB2 0.16 0.06 0.16 -0.04 2.88 3.22 3m1iA1 ASN 102 HB3 0.03 -0.09 0.13 -0.04 2.79 2.82 3m1iA1 ASN 102 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 3m1iA1 ASN 102 HD22 0.11 -0.07 0.00 -0.04 7.74 7.74 3m1iA1 VAL 103 H -0.29 0.42 -0.38 -0.55 8.24 7.43 3m1iA1 VAL 103 HA 0.13 -0.03 0.25 -0.75 4.13 3.72 3m1iA1 VAL 103 HB -0.75 0.24 0.16 -0.04 2.12 1.72 3m1iA1 VAL 103 HG13 -0.54 -0.02 -0.16 -0.04 0.97 0.21 3m1iA1 VAL 103 HG23 -0.08 0.03 0.02 -0.04 0.95 0.88 3m1iA1 PRO 104 HA -0.58 0.07 0.41 -0.51 4.44 3.83 3m1iA1 PRO 104 HB2 -0.17 0.04 -0.02 -0.04 2.28 2.10 3m1iA1 PRO 104 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 3m1iA1 PRO 104 HG2 -0.29 0.08 0.07 -0.04 2.03 1.84 3m1iA1 PRO 104 HG3 -0.78 -0.01 0.04 -0.04 2.03 1.24 3m1iA1 PRO 104 HD2 -0.42 0.40 -0.12 -0.04 3.68 3.50 3m1iA1 PRO 104 HD3 -0.85 0.09 0.07 -0.04 3.65 2.92 3m1iA1 ASN 105 H -0.19 0.32 -0.41 -0.55 8.53 7.71 3m1iA1 ASN 105 HA -0.12 0.07 0.44 -0.75 4.76 4.40 3m1iA1 ASN 105 HB2 -0.39 0.15 0.18 -0.04 2.88 2.78 3m1iA1 ASN 105 HB3 -0.37 -0.04 0.01 -0.04 2.79 2.36 3m1iA1 ASN 105 HD21 -0.13 0.00 0.00 -0.04 7.03 6.87 3m1iA1 ASN 105 HD22 -0.20 -0.04 0.04 -0.04 7.74 7.50 3m1iA1 TRP 106 H -0.11 0.44 0.04 -0.55 7.97 7.80 3m1iA1 TRP 106 HA 0.06 0.02 0.50 -0.75 4.62 4.45 3m1iA1 TRP 106 HB2 -0.00 0.09 0.10 -0.04 3.23 3.37 3m1iA1 TRP 106 HB3 0.03 -0.00 -0.08 -0.04 3.23 3.14 3m1iA1 TRP 106 HD1 -0.02 0.04 -0.21 -0.04 7.22 6.99 3m1iA1 TRP 106 HE1 0.04 -0.08 -0.06 -0.04 10.20 10.06 3m1iA1 TRP 106 HE3 0.15 0.04 -0.01 -0.04 7.59 7.73 3m1iA1 TRP 106 HZ2 0.08 0.02 -0.04 -0.04 7.44 7.45 3m1iA1 TRP 106 HZ3 0.23 0.05 -0.03 -0.04 7.13 7.33 3m1iA1 TRP 106 HH2 0.13 0.11 0.01 -0.04 7.19 7.40 3m1iA1 HIS 107 H 0.23 0.58 -0.16 -0.55 8.41 8.51 3m1iA1 HIS 107 HA 0.14 0.04 0.27 -0.75 4.63 4.32 3m1iA1 HIS 107 HB2 0.21 -0.04 0.02 -0.04 3.26 3.41 3m1iA1 HIS 107 HB3 0.16 0.06 0.09 -0.04 3.20 3.47 3m1iA1 HIS 107 HD2 0.18 -0.03 -0.08 -0.04 6.97 6.99 3m1iA1 HIS 107 HE1 0.06 0.03 -0.06 -0.04 7.75 7.74 3m1iA1 ARG 108 H 0.14 0.51 -0.20 -0.55 8.46 8.36 3m1iA1 ARG 108 HA 0.05 0.04 0.39 -0.75 4.34 4.06 3m1iA1 ARG 108 HB2 0.08 0.06 0.15 -0.04 1.90 2.15 3m1iA1 ARG 108 HB3 0.01 0.07 0.21 -0.04 1.80 2.06 3m1iA1 ARG 108 HG2 0.02 -0.01 -0.30 -0.04 1.67 1.34 3m1iA1 ARG 108 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.63 3m1iA1 ARG 108 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.11 3m1iA1 ARG 108 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3m1iA1 ASP 109 H 0.05 0.46 -0.17 -0.55 8.40 8.19 3m1iA1 ASP 109 HA 0.08 0.02 0.34 -0.75 4.63 4.31 3m1iA1 ASP 109 HB2 0.21 0.08 0.12 -0.04 2.71 3.08 3m1iA1 ASP 109 HB3 0.25 -0.08 -0.00 -0.04 2.70 2.83 3m1iA1 LEU 110 H 0.08 0.54 -0.20 -0.55 8.37 8.24 3m1iA1 LEU 110 HA -0.04 0.00 0.56 -0.75 4.35 4.12 3m1iA1 LEU 110 HB2 -0.17 -0.04 0.04 -0.04 1.64 1.43 3m1iA1 LEU 110 HB3 -0.09 0.10 0.12 -0.04 1.64 1.72 3m1iA1 LEU 110 HG -0.12 0.10 -0.27 -0.04 1.64 1.31 3m1iA1 LEU 110 HD13 -0.43 -0.02 -0.04 -0.04 0.93 0.40 3m1iA1 LEU 110 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 3m1iA1 VAL 111 H -0.16 0.63 -0.04 -0.55 8.24 8.11 3m1iA1 VAL 111 HA -0.05 0.28 0.27 -0.75 4.13 3.87 3m1iA1 VAL 111 HB -0.07 0.04 0.08 -0.04 2.12 2.13 3m1iA1 VAL 111 HG13 -0.35 0.03 -0.01 -0.04 0.97 0.60 3m1iA1 VAL 111 HG23 -0.16 0.02 -0.04 -0.04 0.95 0.73 3m1iA1 ARG 112 H 0.01 0.37 -0.35 -0.55 8.46 7.94 3m1iA1 ARG 112 HA 0.01 0.03 0.46 -0.75 4.34 4.09 3m1iA1 ARG 112 HB2 0.05 0.12 0.07 -0.04 1.90 2.10 3m1iA1 ARG 112 HB3 0.03 -0.07 -0.08 -0.04 1.80 1.64 3m1iA1 ARG 112 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 3m1iA1 ARG 112 HG3 0.01 0.08 0.03 -0.04 1.67 1.75 3m1iA1 ARG 112 HD2 0.02 0.01 -0.14 -0.04 3.22 3.07 3m1iA1 ARG 112 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.11 3m1iA1 VAL 113 H 0.09 0.30 -0.32 -0.55 8.24 7.76 3m1iA1 VAL 113 HA 0.05 0.08 0.77 -0.75 4.13 4.27 3m1iA1 VAL 113 HB 0.21 0.12 0.06 -0.04 2.12 2.47 3m1iA1 VAL 113 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 3m1iA1 VAL 113 HG23 0.11 0.03 0.02 -0.04 0.95 1.06 3m1iA1 CYS 114 H 0.04 0.55 -0.03 -0.55 8.50 8.51 3m1iA1 CYS 114 HA 0.02 0.08 0.76 -0.75 4.58 4.69 3m1iA1 CYS 114 HB2 -0.01 0.02 0.10 -0.04 2.97 3.04 3m1iA1 CYS 114 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.88 3m1iA1 GLU 115 H 0.01 0.14 -0.03 -0.55 8.60 8.18 3m1iA1 GLU 115 HA 0.00 0.25 0.26 -0.75 4.29 4.05 3m1iA1 GLU 115 HB2 0.01 -0.03 -0.06 -0.04 2.09 1.97 3m1iA1 GLU 115 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 3m1iA1 GLU 115 HG2 0.01 0.13 -0.08 -0.04 2.34 2.36 3m1iA1 GLU 115 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 3m1iA1 ASN 116 H 0.01 0.05 -0.30 -0.55 8.53 7.75 3m1iA1 ASN 116 HA 0.02 0.25 0.92 -0.75 4.76 5.20 3m1iA1 ASN 116 HB2 0.01 -0.03 -0.18 -0.04 2.88 2.64 3m1iA1 ASN 116 HB3 0.01 -0.02 0.11 -0.04 2.79 2.84 3m1iA1 ASN 116 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 3m1iA1 ASN 116 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 3m1iA1 ILE 117 H 0.03 0.26 -0.13 -0.55 8.25 7.87 3m1iA1 ILE 117 HA 0.01 0.29 0.94 -0.75 4.18 4.66 3m1iA1 ILE 117 HB 0.03 0.10 -0.35 -0.04 1.89 1.63 3m1iA1 ILE 117 HG12 0.02 0.02 -0.20 -0.04 1.49 1.29 3m1iA1 ILE 117 HG13 0.04 -0.04 -0.25 -0.04 1.21 0.93 3m1iA1 ILE 117 HG23 0.01 0.01 -0.28 -0.04 0.93 0.63 3m1iA1 ILE 117 HD13 0.01 -0.03 -0.32 -0.04 0.88 0.49 3m1iA1 PRO 118 HA 0.20 0.11 0.61 -0.51 4.44 4.86 3m1iA1 PRO 118 HB2 -0.02 -0.06 -0.01 -0.04 2.28 2.16 3m1iA1 PRO 118 HB3 -0.20 0.04 0.10 -0.04 2.02 1.92 3m1iA1 PRO 118 HG2 -0.02 -0.07 0.27 -0.04 2.03 2.18 3m1iA1 PRO 118 HG3 -0.17 0.04 0.09 -0.04 2.03 1.96 3m1iA1 PRO 118 HD2 -0.02 0.36 0.35 -0.04 3.68 4.32 3m1iA1 PRO 118 HD3 -0.06 0.12 0.13 -0.04 3.65 3.80 3m1iA1 ILE 119 H 0.35 0.30 0.25 -0.55 8.25 8.61 3m1iA1 ILE 119 HA 0.15 0.26 1.01 -0.75 4.18 4.84 3m1iA1 ILE 119 HB 0.16 0.03 0.04 -0.04 1.89 2.08 3m1iA1 ILE 119 HG12 0.07 -0.05 -0.27 -0.04 1.49 1.21 3m1iA1 ILE 119 HG13 0.11 0.17 -0.67 -0.04 1.21 0.78 3m1iA1 ILE 119 HG23 0.13 -0.05 -0.32 -0.04 0.93 0.65 3m1iA1 ILE 119 HD13 0.10 0.00 -0.13 -0.04 0.88 0.81 3m1iA1 VAL 120 H 0.05 0.60 0.36 -0.55 8.24 8.71 3m1iA1 VAL 120 HA -0.27 0.16 0.95 -0.75 4.13 4.21 3m1iA1 VAL 120 HB -0.06 -0.08 0.15 -0.04 2.12 2.08 3m1iA1 VAL 120 HG13 -0.12 -0.03 -0.25 -0.04 0.97 0.53 3m1iA1 VAL 120 HG23 0.12 0.03 -0.02 -0.04 0.95 1.03 3m1iA1 LEU 121 H -0.12 0.90 0.36 -0.55 8.37 8.96 3m1iA1 LEU 121 HA 0.08 0.22 0.98 -0.75 4.35 4.88 3m1iA1 LEU 121 HB2 0.19 0.02 -0.00 -0.04 1.64 1.81 3m1iA1 LEU 121 HB3 0.19 0.03 0.11 -0.04 1.64 1.94 3m1iA1 LEU 121 HG 0.66 -0.04 -0.29 -0.04 1.64 1.92 3m1iA1 LEU 121 HD13 0.31 0.05 -0.06 -0.04 0.93 1.19 3m1iA1 LEU 121 HD23 0.34 -0.01 -0.12 -0.04 0.89 1.05 3m1iA1 CYS 122 H 0.00 0.69 0.34 -0.55 8.50 8.99 3m1iA1 CYS 122 HA -0.35 0.30 1.10 -0.75 4.58 4.89 3m1iA1 CYS 122 HB2 -0.27 -0.06 0.03 -0.04 2.97 2.63 3m1iA1 CYS 122 HB3 -0.32 -0.04 -0.21 -0.04 2.97 2.36 3m1iA1 GLY 123 H -0.35 0.56 0.25 -0.55 8.43 8.34 3m1iA1 GLY 123 HA2 -1.56 0.07 0.79 -0.51 4.01 2.80 3m1iA1 GLY 123 HA3 -0.63 0.02 0.33 -0.51 4.01 3.22 3m1iA1 ASN 124 H -0.40 0.73 0.37 -0.55 8.53 8.69 3m1iA1 ASN 124 HA -0.12 0.19 0.63 -0.75 4.76 4.71 3m1iA1 ASN 124 HB2 -0.18 0.04 0.03 -0.04 2.88 2.72 3m1iA1 ASN 124 HB3 -0.11 0.19 0.17 -0.04 2.79 3.00 3m1iA1 ASN 124 HD21 0.09 -0.13 0.09 -0.04 7.03 7.04 3m1iA1 ASN 124 HD22 -0.00 0.50 0.24 -0.04 7.74 8.44 3m1iA1 LYS 125 H -0.00 0.04 0.32 -0.55 8.42 8.22 3m1iA1 LYS 125 HA 0.02 -0.09 0.45 -0.75 4.32 3.95 3m1iA1 LYS 125 HB2 -0.00 0.02 0.31 -0.04 1.87 2.15 3m1iA1 LYS 125 HB3 0.01 0.02 0.23 -0.04 1.79 2.01 3m1iA1 LYS 125 HG2 0.04 -0.04 0.01 -0.04 1.46 1.42 3m1iA1 LYS 125 HG3 -0.01 0.06 -0.27 -0.04 1.46 1.19 3m1iA1 LYS 125 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 3m1iA1 LYS 125 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 3m1iA1 LYS 125 HE2 0.02 -0.05 -0.11 -0.04 2.99 2.81 3m1iA1 LYS 125 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.95 3m1iA1 VAL 126 H 0.00 0.46 0.07 -0.55 8.24 8.23 3m1iA1 VAL 126 HA -0.01 0.17 0.52 -0.75 4.13 4.05 3m1iA1 VAL 126 HB -0.03 0.05 0.07 -0.04 2.12 2.17 3m1iA1 VAL 126 HG13 0.02 0.03 -0.01 -0.04 0.97 0.97 3m1iA1 VAL 126 HG23 0.04 0.02 -0.35 -0.04 0.95 0.62 3m1iA1 ASP 127 H -0.02 -0.14 -0.41 -0.55 8.40 7.29 3m1iA1 ASP 127 HA -0.07 0.16 0.40 -0.75 4.63 4.37 3m1iA1 ASP 127 HB2 -0.06 0.10 0.01 -0.04 2.71 2.71 3m1iA1 ASP 127 HB3 -0.05 -0.11 0.05 -0.04 2.70 2.54 3m1iA1 VAL 128 H -0.02 0.33 -0.39 -0.55 8.24 7.62 3m1iA1 VAL 128 HA -0.02 0.01 0.31 -0.75 4.13 3.68 3m1iA1 VAL 128 HB 0.00 0.08 0.00 -0.04 2.12 2.17 3m1iA1 VAL 128 HG13 0.00 -0.05 -0.11 -0.04 0.97 0.78 3m1iA1 VAL 128 HG23 0.01 -0.03 0.01 -0.04 0.95 0.90 3m1iA1 LYS 129 H -0.02 0.11 0.16 -0.55 8.42 8.12 3m1iA1 LYS 129 HA -0.02 0.11 0.39 -0.75 4.32 4.05 3m1iA1 LYS 129 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 3m1iA1 LYS 129 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.75 3m1iA1 GLU 130 H -0.00 0.04 -0.20 -0.55 8.60 7.89 3m1iA1 GLU 130 HA 0.00 0.12 0.44 -0.75 4.29 4.10 3m1iA1 ARG 131 H -0.00 0.36 0.17 -0.55 8.46 8.43 3m1iA1 ARG 131 HA 0.01 0.01 0.38 -0.75 4.34 3.99 3m1iA1 ARG 131 HB2 -0.00 0.16 0.01 -0.04 1.90 2.03 3m1iA1 ARG 131 HB3 0.00 -0.03 0.08 -0.04 1.80 1.82 3m1iA1 ARG 131 HG2 0.01 -0.08 -0.46 -0.04 1.67 1.10 3m1iA1 ARG 131 HG3 0.02 -0.05 -0.04 -0.04 1.67 1.55 3m1iA1 ARG 131 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 3m1iA1 ARG 131 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.11 3m1iA1 LYS 132 H 0.03 0.52 0.37 -0.55 8.42 8.79 3m1iA1 LYS 132 HA 0.02 0.23 0.96 -0.75 4.32 4.77 3m1iA1 LYS 132 HB2 0.04 -0.07 -0.13 -0.04 1.87 1.68 3m1iA1 LYS 132 HB3 0.03 -0.11 -0.02 -0.04 1.79 1.65 3m1iA1 LYS 132 HG2 0.02 0.14 -0.06 -0.04 1.46 1.52 3m1iA1 LYS 132 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 3m1iA1 LYS 132 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 3m1iA1 LYS 132 HD3 0.01 0.13 -0.24 -0.04 1.68 1.54 3m1iA1 LYS 132 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3m1iA1 LYS 132 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 3m1iA1 VAL 133 H 0.05 0.54 0.17 -0.55 8.24 8.45 3m1iA1 VAL 133 HA -0.02 0.11 0.72 -0.75 4.13 4.18 3m1iA1 VAL 133 HB 0.15 -0.06 0.15 -0.04 2.12 2.33 3m1iA1 VAL 133 HG13 -0.35 0.02 -0.11 -0.04 0.97 0.49 3m1iA1 VAL 133 HG23 0.11 0.00 -0.17 -0.04 0.95 0.85 3m1iA1 LYS 134 H -0.03 0.18 -0.01 -0.55 8.42 8.01 3m1iA1 LYS 134 HA -0.01 0.18 0.59 -0.75 4.32 4.33 3m1iA1 LYS 134 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.82 3m1iA1 LYS 134 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.74 3m1iA1 LYS 134 HG2 -0.00 0.04 -0.29 -0.04 1.46 1.16 3m1iA1 LYS 134 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 3m1iA1 LYS 134 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 3m1iA1 LYS 134 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.58 3m1iA1 LYS 134 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 3m1iA1 LYS 134 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 3m1iA1 ALA 135 H -0.01 0.19 0.13 -0.55 8.40 8.16 3m1iA1 ALA 135 HA -0.04 0.08 0.35 -0.75 4.34 3.98 3m1iA1 ALA 135 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 3m1iA1 LYS 136 H -0.03 0.05 -0.28 -0.55 8.42 7.60 3m1iA1 LYS 136 HA -0.04 0.13 0.06 -0.75 4.32 3.73 3m1iA1 THR 137 H -0.08 0.19 -0.31 -0.55 8.28 7.54 3m1iA1 THR 137 HA -0.05 0.13 0.74 -0.75 4.39 4.46 3m1iA1 THR 137 HB -0.19 0.11 -0.04 -0.04 4.32 4.16 3m1iA1 THR 137 HG23 -0.09 -0.02 -0.02 -0.04 1.22 1.05 3m1iA1 ILE 138 H -0.17 0.50 -0.30 -0.55 8.25 7.74 3m1iA1 ILE 138 HA -0.48 -0.04 0.40 -0.75 4.18 3.31 3m1iA1 ILE 138 HB -0.31 0.14 0.17 -0.04 1.89 1.85 3m1iA1 ILE 138 HG12 -0.69 -0.08 -0.14 -0.04 1.49 0.54 3m1iA1 ILE 138 HG13 -0.37 0.07 -0.22 -0.04 1.21 0.64 3m1iA1 ILE 138 HG23 -0.62 -0.03 -0.13 -0.04 0.93 0.10 3m1iA1 ILE 138 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 3m1iA1 THR 139 H 0.13 0.11 0.25 -0.55 8.28 8.22 3m1iA1 THR 139 HA -0.16 0.22 0.81 -0.75 4.39 4.51 3m1iA1 THR 139 HB -0.12 -0.04 0.10 -0.04 4.32 4.21 3m1iA1 THR 139 HG23 -0.05 0.02 -0.33 -0.04 1.22 0.82 3m1iA1 PHE 140 H 0.35 0.03 0.14 -0.55 8.34 8.31 3m1iA1 PHE 140 HA -0.07 0.11 0.42 -0.75 4.62 4.33 3m1iA1 PHE 140 HB2 -0.08 0.03 0.11 -0.04 3.15 3.17 3m1iA1 PHE 140 HB3 0.03 -0.04 0.01 -0.04 3.06 3.03 3m1iA1 PHE 140 HD2 -0.10 -0.01 -0.15 -0.04 7.28 6.99 3m1iA1 PHE 140 HE2 -0.29 0.04 -0.07 -0.04 7.38 7.02 3m1iA1 PHE 140 HZ -0.20 0.07 -0.04 -0.04 7.32 7.11 3m1iA1 HIS 141 H 0.44 0.07 -0.28 -0.55 8.41 8.10 3m1iA1 HIS 141 HA -0.16 0.08 0.43 -0.75 4.63 4.23 3m1iA1 HIS 141 HB2 -0.06 0.34 -0.13 -0.04 3.26 3.38 3m1iA1 HIS 141 HB3 0.07 -0.06 -0.12 -0.04 3.20 3.05 3m1iA1 HIS 141 HD2 -0.07 0.11 -0.15 -0.04 6.97 6.81 3m1iA1 HIS 141 HE1 -0.23 0.37 -0.16 -0.04 7.75 7.69 3m1iA1 ARG 142 H -0.51 0.45 -0.44 -0.55 8.46 7.40 3m1iA1 ARG 142 HA -0.25 0.12 0.32 -0.75 4.34 3.78 3m1iA1 ARG 142 HB2 -0.25 0.03 0.15 -0.04 1.90 1.78 3m1iA1 ARG 142 HB3 -0.19 0.01 0.05 -0.04 1.80 1.62 3m1iA1 ARG 142 HG2 -0.37 0.00 0.01 -0.04 1.67 1.27 3m1iA1 ARG 142 HG3 -0.80 -0.05 0.04 -0.04 1.67 0.82 3m1iA1 ARG 142 HD2 -0.20 0.02 0.07 -0.04 3.22 3.07 3m1iA1 ARG 142 HD3 -0.15 -0.01 0.02 -0.04 3.22 3.04 3m1iA1 LYS 143 H -0.27 0.19 -0.00 -0.55 8.42 7.78 3m1iA1 LYS 143 HA -0.12 0.10 0.40 -0.75 4.32 3.95 3m1iA1 LYS 143 HB2 -0.24 0.02 0.02 -0.04 1.87 1.62 3m1iA1 LYS 143 HB3 -0.13 0.02 0.06 -0.04 1.79 1.70 3m1iA1 LYS 143 HG2 -0.10 0.02 0.01 -0.04 1.46 1.35 3m1iA1 LYS 143 HG3 -0.14 -0.05 0.04 -0.04 1.46 1.27 3m1iA1 LYS 143 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 3m1iA1 LYS 143 HD3 -0.09 0.02 0.01 -0.04 1.68 1.58 3m1iA1 LYS 143 HE2 -0.06 0.02 0.00 -0.04 2.99 2.90 3m1iA1 LYS 143 HE3 -0.07 -0.01 -0.00 -0.04 2.99 2.86 3m1iA1 LYS 144 H -0.30 0.10 -0.61 -0.55 8.42 7.06 3m1iA1 LYS 144 HA -0.14 0.23 0.81 -0.75 4.32 4.46 3m1iA1 LYS 144 HB2 -0.45 -0.04 -0.01 -0.04 1.87 1.32 3m1iA1 LYS 144 HB3 -0.32 0.02 0.07 -0.04 1.79 1.52 3m1iA1 LYS 144 HG2 -0.99 0.04 -0.05 -0.04 1.46 0.42 3m1iA1 LYS 144 HG3 -1.37 -0.08 -0.07 -0.04 1.46 -0.10 3m1iA1 LYS 144 HD2 -0.09 0.04 -0.05 -0.04 1.69 1.55 3m1iA1 LYS 144 HD3 -0.22 0.10 -0.27 -0.04 1.68 1.26 3m1iA1 LYS 144 HE2 -0.30 -0.05 -0.07 -0.04 2.99 2.53 3m1iA1 LYS 144 HE3 -0.22 -0.05 -0.05 -0.04 2.99 2.63 3m1iA1 ASN 145 H -0.09 0.27 -0.29 -0.55 8.53 7.87 3m1iA1 ASN 145 HA -0.01 0.03 0.29 -0.75 4.76 4.31 3m1iA1 ASN 145 HB2 0.05 0.16 0.05 -0.04 2.88 3.10 3m1iA1 ASN 145 HB3 0.06 -0.06 0.16 -0.04 2.79 2.91 3m1iA1 ASN 145 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 3m1iA1 ASN 145 HD22 0.01 -0.03 0.02 -0.04 7.74 7.71 3m1iA1 LEU 146 H -0.02 0.35 -0.05 -0.55 8.37 8.10 3m1iA1 LEU 146 HA 0.02 0.30 0.88 -0.75 4.35 4.79 3m1iA1 LEU 146 HB2 0.08 -0.19 -0.12 -0.04 1.64 1.37 3m1iA1 LEU 146 HB3 0.03 0.03 -0.07 -0.04 1.64 1.59 3m1iA1 LEU 146 HG -0.06 -0.06 -0.18 -0.04 1.64 1.31 3m1iA1 LEU 146 HD13 0.20 -0.06 -0.17 -0.04 0.93 0.86 3m1iA1 LEU 146 HD23 0.17 0.04 -0.19 -0.04 0.89 0.87 3m1iA1 GLN 147 H -0.50 0.50 0.39 -0.55 8.47 8.32 3m1iA1 GLN 147 HA -0.56 0.13 0.60 -0.75 4.36 3.77 3m1iA1 GLN 147 HB2 -2.56 0.07 0.06 -0.04 2.15 -0.32 3m1iA1 GLN 147 HB3 -1.53 -0.05 0.13 -0.04 2.02 0.54 3m1iA1 GLN 147 HG2 -1.36 -0.02 -0.08 -0.04 2.40 0.90 3m1iA1 GLN 147 HG3 -1.35 -0.02 -0.28 -0.04 2.39 0.71 3m1iA1 GLN 147 HE21 -0.32 -0.00 0.01 -0.04 6.97 6.62 3m1iA1 GLN 147 HE22 -1.31 0.02 -0.01 -0.04 7.69 6.35 3m1iA1 TYR 148 H -0.58 0.25 0.19 -0.55 8.29 7.60 3m1iA1 TYR 148 HA -0.40 0.36 1.13 -0.75 4.56 4.89 3m1iA1 TYR 148 HB2 -1.16 -0.05 -0.12 -0.04 3.06 1.69 3m1iA1 TYR 148 HB3 -0.74 0.01 0.03 -0.04 2.98 2.24 3m1iA1 TYR 148 HD2 -0.17 0.01 -0.17 -0.04 7.15 6.78 3m1iA1 TYR 148 HE2 0.09 -0.07 -0.20 -0.04 6.85 6.62 3m1iA1 TYR 149 H -1.00 0.58 0.33 -0.55 8.29 7.65 3m1iA1 TYR 149 HA -0.53 0.16 0.79 -0.75 4.56 4.22 3m1iA1 TYR 149 HB2 -0.38 -0.06 -0.07 -0.04 3.06 2.50 3m1iA1 TYR 149 HB3 -0.30 0.14 -0.09 -0.04 2.98 2.68 3m1iA1 TYR 149 HD2 -0.25 -0.02 -0.09 -0.04 7.15 6.75 3m1iA1 TYR 149 HE2 -0.17 0.02 -0.12 -0.04 6.85 6.53 3m1iA1 ASP 150 H -0.14 0.16 0.11 -0.55 8.40 7.97 3m1iA1 ASP 150 HA -0.07 0.11 0.80 -0.75 4.63 4.71 3m1iA1 ASP 150 HB2 0.19 -0.01 0.15 -0.04 2.71 3.01 3m1iA1 ASP 150 HB3 0.20 -0.00 -0.10 -0.04 2.70 2.75 3m1iA1 ILE 151 H -0.07 0.69 0.30 -0.55 8.25 8.63 3m1iA1 ILE 151 HA 0.08 0.38 0.83 -0.75 4.18 4.72 3m1iA1 ILE 151 HB 0.05 0.03 -0.11 -0.04 1.89 1.82 3m1iA1 ILE 151 HG12 -0.21 0.02 -0.35 -0.04 1.49 0.91 3m1iA1 ILE 151 HG13 -0.08 -0.26 -0.35 -0.04 1.21 0.48 3m1iA1 ILE 151 HG23 -0.14 0.04 -0.37 -0.04 0.93 0.42 3m1iA1 ILE 151 HD13 -0.45 0.02 -0.18 -0.04 0.88 0.23 3m1iA1 SER 152 H 0.16 0.67 0.07 -0.55 8.46 8.81 3m1iA1 SER 152 HA 0.06 -0.14 0.60 -0.75 4.49 4.26 3m1iA1 SER 152 HB2 0.05 -0.01 0.09 -0.04 3.95 4.03 3m1iA1 SER 152 HB3 0.11 0.06 0.11 -0.04 3.93 4.17 3m1iA1 ALA 153 H 0.15 0.13 0.09 -0.55 8.40 8.22 3m1iA1 ALA 153 HA 0.26 0.19 0.44 -0.75 4.34 4.48 3m1iA1 ALA 153 HB3 0.33 0.04 -0.01 -0.04 1.41 1.73 3m1iA1 LYS 154 H 0.04 -0.13 -0.21 -0.55 8.42 7.56 3m1iA1 LYS 154 HA -0.83 0.25 0.55 -0.75 4.32 3.53 3m1iA1 LYS 154 HB2 -0.38 -0.01 0.03 -0.04 1.87 1.47 3m1iA1 LYS 154 HB3 -0.20 -0.15 0.06 -0.04 1.79 1.46 3m1iA1 LYS 154 HG2 -0.39 0.06 -0.24 -0.04 1.46 0.85 3m1iA1 LYS 154 HG3 -1.13 0.06 -0.03 -0.04 1.46 0.33 3m1iA1 LYS 154 HD2 -0.14 -0.06 -0.03 -0.04 1.69 1.41 3m1iA1 LYS 154 HD3 -0.16 0.00 -0.07 -0.04 1.68 1.41 3m1iA1 LYS 154 HE2 -0.11 0.02 -0.04 -0.04 2.99 2.83 3m1iA1 LYS 154 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3m1iA1 SER 155 H -0.08 -0.10 -0.05 -0.55 8.46 7.69 3m1iA1 SER 155 HA -0.13 0.28 0.69 -0.75 4.49 4.58 3m1iA1 SER 155 HB2 -0.04 0.12 0.12 -0.04 3.95 4.11 3m1iA1 SER 155 HB3 -0.07 -0.02 0.07 -0.04 3.93 3.87 3m1iA1 ASN 156 H -0.06 0.13 -0.52 -0.55 8.53 7.54 3m1iA1 ASN 156 HA -0.13 0.06 0.21 -0.75 4.76 4.15 3m1iA1 ASN 156 HB2 -0.21 0.21 0.16 -0.04 2.88 2.99 3m1iA1 ASN 156 HB3 -0.63 -0.11 0.17 -0.04 2.79 2.18 3m1iA1 ASN 156 HD21 -0.25 0.07 -0.10 -0.04 7.03 6.71 3m1iA1 ASN 156 HD22 -0.23 0.01 -0.15 -0.04 7.74 7.33 3m1iA1 TYR 157 H 0.15 -0.06 -0.43 -0.55 8.29 7.41 3m1iA1 TYR 157 HA 0.05 0.09 0.17 -0.75 4.56 4.11 3m1iA1 TYR 157 HB2 -0.00 0.07 -0.02 -0.04 3.06 3.06 3m1iA1 TYR 157 HB3 0.01 -0.19 -0.02 -0.04 2.98 2.74 3m1iA1 TYR 157 HD2 0.01 -0.04 -0.19 -0.04 7.15 6.89 3m1iA1 TYR 157 HE2 0.02 0.01 -0.05 -0.04 6.85 6.78 3m1iA1 ASN 158 H -0.35 0.16 0.20 -0.55 8.53 7.99 3m1iA1 ASN 158 HA -0.26 0.02 0.39 -0.75 4.76 4.15 3m1iA1 ASN 158 HB2 -0.31 0.22 0.04 -0.04 2.88 2.79 3m1iA1 ASN 158 HB3 -0.36 -0.09 0.24 -0.04 2.79 2.55 3m1iA1 ASN 158 HD21 -0.18 -0.05 0.04 -0.04 7.03 6.81 3m1iA1 ASN 158 HD22 -0.16 0.43 0.12 -0.04 7.74 8.09 3m1iA1 PHE 159 H 0.44 0.62 -0.26 -0.55 8.34 8.59 3m1iA1 PHE 159 HA 0.26 -0.00 -0.00 -0.75 4.62 4.12 3m1iA1 PHE 159 HB2 0.19 -0.05 -0.02 -0.04 3.15 3.23 3m1iA1 PHE 159 HB3 0.08 0.01 -0.13 -0.04 3.06 2.98 3m1iA1 PHE 159 HD2 -0.26 0.01 -0.00 -0.04 7.28 6.99 3m1iA1 PHE 159 HE2 -0.26 0.04 -0.06 -0.04 7.38 7.05 3m1iA1 PHE 159 HZ -0.08 0.04 -0.05 -0.04 7.32 7.19 3m1iA1 GLU 160 H -0.27 0.04 -0.37 -0.55 8.60 7.46 3m1iA1 GLU 160 HA -0.16 0.16 0.49 -0.75 4.29 4.03 3m1iA1 GLU 160 HB2 -0.06 0.04 0.04 -0.04 2.09 2.07 3m1iA1 GLU 160 HB3 -0.64 0.03 0.00 -0.04 1.99 1.34 3m1iA1 GLU 160 HG2 -0.01 -0.00 -0.44 -0.04 2.34 1.85 3m1iA1 GLU 160 HG3 0.12 0.04 -0.07 -0.04 2.34 2.39 3m1iA1 LYS 161 H -0.21 0.39 -0.25 -0.55 8.42 7.79 3m1iA1 LYS 161 HA -0.21 0.03 0.14 -0.75 4.32 3.52 3m1iA1 LYS 161 HB2 -1.13 0.12 0.05 -0.04 1.87 0.87 3m1iA1 LYS 161 HB3 -1.25 -0.00 -0.01 -0.04 1.79 0.49 3m1iA1 LYS 161 HG2 -0.26 -0.12 -0.01 -0.04 1.46 1.03 3m1iA1 LYS 161 HG3 -0.43 -0.02 0.10 -0.04 1.46 1.08 3m1iA1 LYS 161 HD2 -0.34 0.03 0.02 -0.04 1.69 1.37 3m1iA1 LYS 161 HD3 -0.22 0.02 -0.00 -0.04 1.68 1.44 3m1iA1 LYS 161 HE2 -0.10 0.02 -0.00 -0.04 2.99 2.87 3m1iA1 LYS 161 HE3 -0.18 -0.08 0.04 -0.04 2.99 2.73 3m1iA1 PRO 162 HA 0.07 0.06 0.39 -0.51 4.44 4.45 3m1iA1 PRO 162 HB2 -0.30 0.04 -0.09 -0.04 2.28 1.88 3m1iA1 PRO 162 HB3 -0.19 0.02 -0.06 -0.04 2.02 1.74 3m1iA1 PRO 162 HG2 -0.15 0.02 -0.10 -0.04 2.03 1.76 3m1iA1 PRO 162 HG3 -0.09 0.01 -0.10 -0.04 2.03 1.81 3m1iA1 PRO 162 HD2 0.10 0.26 -0.31 -0.04 3.68 3.69 3m1iA1 PRO 162 HD3 -0.22 0.22 -0.02 -0.04 3.65 3.58 3m1iA1 PHE 163 H 0.00 0.23 -0.29 -0.55 8.34 7.73 3m1iA1 PHE 163 HA -0.19 0.07 0.46 -0.75 4.62 4.21 3m1iA1 PHE 163 HB2 -0.41 0.10 0.04 -0.04 3.15 2.83 3m1iA1 PHE 163 HB3 -0.50 0.02 -0.09 -0.04 3.06 2.44 3m1iA1 PHE 163 HD2 -0.91 0.05 -0.05 -0.04 7.28 6.32 3m1iA1 PHE 163 HE2 -0.68 0.01 -0.10 -0.04 7.38 6.56 3m1iA1 PHE 163 HZ -0.13 -0.03 -0.11 -0.04 7.32 7.00 3m1iA1 LEU 164 H 0.05 0.49 -0.13 -0.55 8.37 8.23 3m1iA1 LEU 164 HA -0.41 0.04 0.34 -0.75 4.35 3.57 3m1iA1 LEU 164 HB2 -0.42 -0.01 0.01 -0.04 1.64 1.18 3m1iA1 LEU 164 HB3 -0.13 0.03 0.05 -0.04 1.64 1.55 3m1iA1 LEU 164 HG -0.19 0.05 -0.20 -0.04 1.64 1.26 3m1iA1 LEU 164 HD13 -0.85 0.02 -0.08 -0.04 0.93 -0.02 3m1iA1 LEU 164 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 3m1iA1 TRP 165 H 0.18 0.56 -0.21 -0.55 7.97 7.95 3m1iA1 TRP 165 HA -0.04 0.05 0.28 -0.75 4.62 4.16 3m1iA1 TRP 165 HB2 0.14 0.01 0.06 -0.04 3.23 3.39 3m1iA1 TRP 165 HB3 0.06 0.05 0.07 -0.04 3.23 3.36 3m1iA1 TRP 165 HD1 0.03 0.00 -0.01 -0.04 7.22 7.20 3m1iA1 TRP 165 HE1 -0.02 0.01 -0.03 -0.04 10.20 10.13 3m1iA1 TRP 165 HE3 -0.02 0.04 -0.24 -0.04 7.59 7.34 3m1iA1 TRP 165 HZ2 -0.02 0.05 -0.04 -0.04 7.44 7.39 3m1iA1 TRP 165 HZ3 -0.02 -0.06 -0.29 -0.04 7.13 6.71 3m1iA1 TRP 165 HH2 -0.01 0.09 0.06 -0.04 7.19 7.29 3m1iA1 LEU 166 H 0.20 0.46 -0.17 -0.55 8.37 8.31 3m1iA1 LEU 166 HA -0.20 0.02 0.40 -0.75 4.35 3.83 3m1iA1 LEU 166 HB2 0.09 0.04 0.06 -0.04 1.64 1.80 3m1iA1 LEU 166 HB3 0.17 -0.00 -0.09 -0.04 1.64 1.67 3m1iA1 LEU 166 HG 0.23 0.15 0.05 -0.04 1.64 2.02 3m1iA1 LEU 166 HD13 -0.11 -0.02 -0.18 -0.04 0.93 0.58 3m1iA1 LEU 166 HD23 0.22 -0.00 -0.10 -0.04 0.89 0.96 3m1iA1 ALA 167 H 0.10 0.64 -0.27 -0.55 8.40 8.32 3m1iA1 ALA 167 HA -0.06 0.00 0.35 -0.75 4.34 3.88 3m1iA1 ALA 167 HB3 0.08 0.01 0.01 -0.04 1.41 1.48 3m1iA1 ARG 168 H -0.20 0.47 -0.27 -0.55 8.46 7.90 3m1iA1 ARG 168 HA -0.24 0.06 0.37 -0.75 4.34 3.77 3m1iA1 ARG 168 HB2 -0.32 0.10 0.13 -0.04 1.90 1.77 3m1iA1 ARG 168 HB3 -0.24 -0.10 -0.11 -0.04 1.80 1.30 3m1iA1 ARG 168 HG2 -0.16 0.02 0.04 -0.04 1.67 1.53 3m1iA1 ARG 168 HG3 -0.18 0.02 0.01 -0.04 1.67 1.47 3m1iA1 ARG 168 HD2 -0.07 -0.08 -0.08 -0.04 3.22 2.94 3m1iA1 ARG 168 HD3 -0.08 -0.06 0.03 -0.04 3.22 3.07 3m1iA1 LYS 169 H -0.57 0.52 -0.08 -0.55 8.42 7.74 3m1iA1 LYS 169 HA -0.39 0.01 0.50 -0.75 4.32 3.68 3m1iA1 LYS 169 HB2 -0.59 0.08 0.16 -0.04 1.87 1.49 3m1iA1 LYS 169 HB3 -0.44 -0.00 0.02 -0.04 1.79 1.32 3m1iA1 LYS 169 HG2 -1.70 0.15 0.04 -0.04 1.46 -0.09 3m1iA1 LYS 169 HG3 -1.67 -0.06 -0.00 -0.04 1.46 -0.32 3m1iA1 LYS 169 HD2 -0.40 0.01 0.01 -0.04 1.69 1.27 3m1iA1 LYS 169 HD3 -0.47 -0.01 -0.01 -0.04 1.68 1.15 3m1iA1 LYS 169 HE2 -1.01 -0.01 -0.04 -0.04 2.99 1.90 3m1iA1 LYS 169 HE3 -0.10 -0.00 -0.02 -0.04 2.99 2.82 3m1iA1 LEU 170 H -0.36 0.67 -0.07 -0.55 8.37 8.07 3m1iA1 LEU 170 HA -0.33 0.06 0.37 -0.75 4.35 3.70 3m1iA1 LEU 170 HB2 -0.76 0.00 0.07 -0.04 1.64 0.91 3m1iA1 LEU 170 HB3 -1.50 -0.05 -0.01 -0.04 1.64 0.04 3m1iA1 LEU 170 HG -0.32 0.07 0.06 -0.04 1.64 1.41 3m1iA1 LEU 170 HD13 -0.40 -0.05 -0.18 -0.04 0.93 0.26 3m1iA1 LEU 170 HD23 -0.26 0.02 0.01 -0.04 0.89 0.62 3m1iA1 ALA 171 H -0.28 0.66 -0.07 -0.55 8.40 8.17 3m1iA1 ALA 171 HA -0.09 0.06 0.56 -0.75 4.34 4.12 3m1iA1 ALA 171 HB3 -0.20 -0.02 0.08 -0.04 1.41 1.23 3m1iA1 GLY 172 H -0.23 0.29 -0.70 -0.55 8.43 7.25 3m1iA1 GLY 172 HA2 -0.17 0.04 0.31 -0.51 4.01 3.68 3m1iA1 GLY 172 HA3 -0.13 -0.02 0.38 -0.51 4.01 3.73 3m1iA1 ASN 173 H -0.27 0.27 -0.28 -0.55 8.53 7.70 3m1iA1 ASN 173 HA -0.20 0.24 0.88 -0.75 4.76 4.92 3m1iA1 ASN 173 HB2 -0.50 0.19 -0.20 -0.04 2.88 2.33 3m1iA1 ASN 173 HB3 -0.81 -0.10 0.02 -0.04 2.79 1.85 3m1iA1 ASN 173 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.94 3m1iA1 ASN 173 HD22 -0.20 0.09 -0.02 -0.04 7.74 7.58 3m1iA1 PRO 174 HA -0.13 0.12 0.37 -0.51 4.44 4.29 3m1iA1 PRO 174 HB2 -0.04 0.01 0.05 -0.04 2.28 2.26 3m1iA1 PRO 174 HB3 -0.08 0.04 0.03 -0.04 2.02 1.97 3m1iA1 PRO 174 HG2 -0.04 -0.00 0.01 -0.04 2.03 1.96 3m1iA1 PRO 174 HG3 -0.04 0.04 0.02 -0.04 2.03 2.00 3m1iA1 PRO 174 HD2 -0.10 0.12 0.17 -0.04 3.68 3.83 3m1iA1 PRO 174 HD3 -0.11 0.19 -0.03 -0.04 3.65 3.66 3m1iA1 GLN 175 H -0.07 0.08 -0.35 -0.55 8.47 7.58 3m1iA1 GLN 175 HA 0.03 0.19 0.69 -0.75 4.36 4.52 3m1iA1 GLN 175 HB2 0.22 0.01 -0.05 -0.04 2.15 2.29 3m1iA1 GLN 175 HB3 0.11 -0.01 0.08 -0.04 2.02 2.16 3m1iA1 GLN 175 HG2 0.04 0.01 -0.07 -0.04 2.40 2.34 3m1iA1 GLN 175 HG3 0.02 -0.07 -0.06 -0.04 2.39 2.24 3m1iA1 GLN 175 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 3m1iA1 GLN 175 HE22 0.07 -0.00 -0.01 -0.04 7.69 7.70 3m1iA1 LEU 176 H -0.12 0.34 -0.38 -0.55 8.37 7.66 3m1iA1 LEU 176 HA 0.34 -0.07 0.46 -0.75 4.35 4.32 3m1iA1 LEU 176 HB2 -0.30 0.06 0.04 -0.04 1.64 1.40 3m1iA1 LEU 176 HB3 -0.15 0.04 -0.02 -0.04 1.64 1.48 3m1iA1 LEU 176 HG 0.17 -0.14 -0.02 -0.04 1.64 1.61 3m1iA1 LEU 176 HD13 -0.08 0.03 -0.18 -0.04 0.93 0.66 3m1iA1 LEU 176 HD23 -0.12 -0.00 -0.37 -0.04 0.89 0.35 3m1iA1 GLU 177 H 0.13 0.07 0.23 -0.55 8.60 8.48 3m1iA1 GLU 177 HA -0.13 0.16 0.73 -0.75 4.29 4.29 3m1iA1 GLU 177 HB2 0.05 -0.09 -0.01 -0.04 2.09 2.01 3m1iA1 GLU 177 HB3 0.03 0.08 0.02 -0.04 1.99 2.07 3m1iA1 GLU 177 HG2 0.03 0.20 -0.34 -0.04 2.34 2.19 3m1iA1 GLU 177 HG3 0.03 -0.06 -0.05 -0.04 2.34 2.23 3m1iA1 PHE 178 H -0.16 0.10 0.11 -0.55 8.34 7.83 3m1iA1 PHE 178 HA 0.10 0.24 0.75 -0.75 4.62 4.96 3m1iA1 PHE 178 HB2 0.04 -0.07 0.10 -0.04 3.15 3.18 3m1iA1 PHE 178 HB3 0.10 0.08 0.04 -0.04 3.06 3.24 3m1iA1 PHE 178 HD2 0.02 0.06 -0.05 -0.04 7.28 7.26 3m1iA1 PHE 178 HE2 -0.27 0.02 -0.10 -0.04 7.38 6.98 3m1iA1 PHE 178 HZ -0.69 -0.07 -0.27 -0.04 7.32 6.25 3m1iA1 VAL 179 H 0.29 0.64 0.19 -0.55 8.24 8.81 3m1iA1 VAL 179 HA 0.12 0.17 0.85 -0.75 4.13 4.52 3m1iA1 VAL 179 HB 0.07 -0.02 -0.02 -0.04 2.12 2.11 3m1iA1 VAL 179 HG13 0.08 -0.00 -0.24 -0.04 0.97 0.77 3m1iA1 VAL 179 HG23 0.15 0.01 -0.52 -0.04 0.95 0.54 3m1iA1 ALA 180 H 0.05 0.09 0.06 -0.55 8.40 8.06 3m1iA1 ALA 180 HA 0.02 0.01 0.46 -0.75 4.34 4.08 3m1iA1 ALA 180 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3m1iA1 SER 181 H -0.07 0.08 0.19 -0.55 8.46 8.11 3m1iA1 SER 181 HA -0.64 0.08 0.58 -0.75 4.49 3.76 3m1iA1 SER 181 HB2 -0.56 0.09 0.06 -0.04 3.95 3.50 3m1iA1 SER 181 HB3 -0.35 -0.04 0.14 -0.04 3.93 3.64 3m1iA1 PRO 182 HA -0.11 0.05 0.38 -0.51 4.44 4.25 3m1iA1 PRO 182 HB2 -0.09 -0.02 -0.07 -0.04 2.28 2.05 3m1iA1 PRO 182 HB3 -0.08 0.02 0.04 -0.04 2.02 1.96 3m1iA1 PRO 182 HG2 -0.13 0.02 0.07 -0.04 2.03 1.95 3m1iA1 PRO 182 HG3 -0.11 0.05 0.07 -0.04 2.03 1.99 3m1iA1 PRO 182 HD2 -0.76 0.07 0.19 -0.04 3.68 3.14 3m1iA1 PRO 182 HD3 -0.60 0.14 0.19 -0.04 3.65 3.34 3m1iA1 ALA 183 H -0.06 0.14 0.05 -0.55 8.40 7.99 3m1iA1 ALA 183 HA -0.05 0.18 0.78 -0.75 4.34 4.49 3m1iA1 ALA 183 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 3m1iA1 LEU 184 H -0.04 0.20 -0.10 -0.55 8.37 7.89 3m1iA1 LEU 184 HA -0.02 -0.04 0.42 -0.75 4.35 3.95 3m1iA1 LEU 184 HB2 -0.02 0.00 0.02 -0.04 1.64 1.60 3m1iA1 LEU 184 HB3 -0.02 0.10 -0.05 -0.04 1.64 1.64 3m1iA1 LEU 184 HG -0.01 0.02 -0.00 -0.04 1.64 1.60 3m1iA1 LEU 184 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3m1iA1 LEU 184 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 3m1iA1 ALA 185 H -0.01 0.02 0.14 -0.55 8.40 8.00 3m1iA1 ALA 185 HA -0.01 0.11 0.50 -0.75 4.34 4.18 3m1iA1 ALA 185 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3m1iA1 PRO 186 HA -0.01 0.12 0.58 -0.51 4.44 4.62 3m1iA1 PRO 186 HB2 -0.01 0.08 0.02 -0.04 2.28 2.33 3m1iA1 PRO 186 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3m1iA1 PRO 186 HG2 -0.01 0.00 0.02 -0.04 2.03 1.99 3m1iA1 PRO 186 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 3m1iA1 PRO 186 HD2 -0.01 0.02 0.19 -0.04 3.68 3.83 3m1iA1 PRO 186 HD3 -0.01 0.17 0.23 -0.04 3.65 3.99 3m1iA1 PRO 187 HA -0.01 0.08 0.49 -0.51 4.44 4.49 3m1iA1 PRO 187 HB2 -0.00 -0.06 -0.01 -0.04 2.28 2.17 3m1iA1 PRO 187 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 3m1iA1 PRO 187 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 3m1iA1 PRO 187 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 3m1iA1 PRO 187 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 3m1iA1 PRO 187 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 3m1iA1 GLU 188 H -0.00 0.13 0.07 -0.55 8.60 8.25 3m1iA1 GLU 188 HA -0.00 0.13 0.42 -0.75 4.29 4.08 3m1iA1 GLU 188 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 3m1iA1 GLU 188 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 3m1iA1 GLU 188 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 3m1iA1 GLU 188 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 3m1iA1 GLN 197 HA -0.01 0.02 0.24 -0.75 4.36 3.85 3m1iA1 GLN 198 H -0.23 0.25 0.13 -0.55 8.47 8.08 3m1iA1 GLN 198 HA -0.12 0.08 0.48 -0.75 4.36 4.05 3m1iA1 GLN 198 HB2 -0.25 0.00 0.09 -0.04 2.15 1.95 3m1iA1 GLN 198 HB3 -0.19 0.02 0.12 -0.04 2.02 1.93 3m1iA1 GLN 198 HG2 -0.47 0.04 0.15 -0.04 2.40 2.08 3m1iA1 GLN 198 HG3 -1.24 0.01 -0.02 -0.04 2.39 1.09 3m1iA1 GLN 198 HE21 -0.12 0.01 0.02 -0.04 6.97 6.84 3m1iA1 GLN 198 HE22 -0.15 -0.02 0.04 -0.04 7.69 7.52 3m1iA1 TYR 199 H -0.13 0.24 -0.21 -0.55 8.29 7.65 3m1iA1 TYR 199 HA -0.00 0.14 0.61 -0.75 4.56 4.55 3m1iA1 TYR 199 HB2 -0.00 0.07 -0.01 -0.04 3.06 3.08 3m1iA1 TYR 199 HB3 -0.00 -0.00 0.13 -0.04 2.98 3.06 3m1iA1 TYR 199 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 3m1iA1 TYR 199 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 3m1iA1 GLN 200 H 0.04 0.31 -0.43 -0.55 8.47 7.84 3m1iA1 GLN 200 HA 0.05 0.10 0.41 -0.75 4.36 4.16 3m1iA1 GLN 200 HB2 0.03 0.05 0.06 -0.04 2.15 2.24 3m1iA1 GLN 200 HB3 0.01 0.12 0.10 -0.04 2.02 2.21 3m1iA1 GLN 200 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 3m1iA1 GLN 200 HG3 0.01 -0.02 -0.16 -0.04 2.39 2.18 3m1iA1 GLN 200 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 3m1iA1 GLN 200 HE22 0.01 0.00 -0.03 -0.04 7.69 7.64 3m1iA1 GLN 201 H 0.02 0.21 -0.10 -0.55 8.47 8.06 3m1iA1 GLN 201 HA 0.02 0.10 0.57 -0.75 4.36 4.29 3m1iA1 GLN 201 HB2 0.01 0.04 0.10 -0.04 2.15 2.25 3m1iA1 GLN 201 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 3m1iA1 GLN 201 HG2 0.01 0.02 -0.19 -0.04 2.40 2.20 3m1iA1 GLN 201 HG3 0.01 -0.02 0.05 -0.04 2.39 2.38 3m1iA1 GLN 201 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 3m1iA1 GLN 201 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 3m1iA1 GLU 202 H 0.06 0.18 -0.22 -0.55 8.60 8.07 3m1iA1 GLU 202 HA 0.02 0.08 0.43 -0.75 4.29 4.07 3m1iA1 GLU 202 HB2 0.06 -0.01 0.09 -0.04 2.09 2.19 3m1iA1 GLU 202 HB3 0.06 0.11 0.06 -0.04 1.99 2.18 3m1iA1 GLU 202 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 3m1iA1 GLU 202 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 3m1iA1 MET 203 H 0.04 0.24 -0.43 -0.55 8.47 7.77 3m1iA1 MET 203 HA 0.01 0.05 0.43 -0.75 4.52 4.26 3m1iA1 MET 203 HB2 0.03 0.13 0.15 -0.04 2.15 2.42 3m1iA1 MET 203 HB3 0.01 0.00 -0.13 -0.04 2.03 1.87 3m1iA1 MET 203 HG2 0.02 0.04 0.00 -0.04 2.63 2.65 3m1iA1 MET 203 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.51 3m1iA1 MET 203 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 3m1iA1 GLU 204 H 0.02 0.39 -0.05 -0.55 8.60 8.42 3m1iA1 GLU 204 HA 0.01 0.04 0.52 -0.75 4.29 4.10 3m1iA1 GLU 204 HB2 0.01 0.08 0.27 -0.04 2.09 2.41 3m1iA1 GLU 204 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 3m1iA1 GLU 204 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 3m1iA1 GLU 204 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 3m1iA1 GLN 205 H 0.01 0.39 -0.25 -0.55 8.47 8.07 3m1iA1 GLN 205 HA 0.00 0.09 0.38 -0.75 4.36 4.08 3m1iA1 GLN 205 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 3m1iA1 GLN 205 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 3m1iA1 GLN 205 HG2 0.01 0.12 -0.01 -0.04 2.40 2.48 3m1iA1 GLN 205 HG3 0.01 -0.01 -0.22 -0.04 2.39 2.13 3m1iA1 GLN 205 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 3m1iA1 GLN 205 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 3m1iA1 ALA 206 H 0.01 0.47 -0.06 -0.55 8.40 8.26 3m1iA1 ALA 206 HA 0.00 0.07 0.66 -0.75 4.34 4.32 3m1iA1 ALA 206 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.47 3m1iA1 THR 207 H 0.00 0.46 -0.11 -0.55 8.28 8.09 3m1iA1 THR 207 HA -0.00 0.04 0.43 -0.75 4.39 4.11 3m1iA1 THR 207 HB 0.00 -0.08 0.06 -0.04 4.32 4.26 3m1iA1 THR 207 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 3m1iA1 ALA 208 H 0.00 0.16 -0.48 -0.55 8.40 7.53 3m1iA1 ALA 208 HA 0.00 0.07 0.61 -0.75 4.34 4.26 3m1iA1 ALA 208 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 3m1iA1 LEU 209 H 0.00 0.38 -0.38 -0.55 8.37 7.83 3m1iA1 LEU 209 HA 0.00 0.14 1.01 -0.75 4.35 4.75 3m1iA1 LEU 209 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 3m1iA1 LEU 209 HB3 0.00 0.03 0.16 -0.04 1.64 1.79 3m1iA1 LEU 209 HG 0.00 0.16 -0.15 -0.04 1.64 1.62 3m1iA1 LEU 209 HD13 0.00 -0.03 0.03 -0.04 0.93 0.90 3m1iA1 LEU 209 HD23 0.00 -0.04 -0.03 -0.04 0.89 0.78 3m1iA1 PRO 210 HA 0.00 0.02 0.35 -0.51 4.44 4.30 3m1iA1 PRO 210 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.19 3m1iA1 PRO 210 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3m1iA1 PRO 210 HG2 0.00 -0.04 0.07 -0.04 2.03 2.03 3m1iA1 PRO 210 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 3m1iA1 PRO 210 HD2 0.00 0.02 0.17 -0.04 3.68 3.84 3m1iA1 PRO 210 HD3 0.00 0.30 0.28 -0.04 3.65 4.19 3m1iA1 LEU 211 H -0.00 0.07 0.17 -0.55 8.37 8.06 3m1iA1 LEU 211 HA 0.00 0.11 0.59 -0.75 4.35 4.30 3m1iA1 LEU 211 HB2 -0.00 -0.09 0.08 -0.04 1.64 1.59 3m1iA1 LEU 211 HB3 -0.00 0.08 0.04 -0.04 1.64 1.72 3m1iA1 LEU 211 HG -0.00 0.02 0.11 -0.04 1.64 1.73 3m1iA1 LEU 211 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3m1iA1 LEU 211 HD23 -0.01 0.01 0.03 -0.04 0.89 0.89 3m1iA1 PRO 212 HA 0.01 0.03 0.50 -0.51 4.44 4.48 3m1iA1 PRO 212 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.23 3m1iA1 PRO 212 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 3m1iA1 PRO 212 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 3m1iA1 PRO 212 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 3m1iA1 PRO 212 HD2 0.00 0.09 0.25 -0.04 3.68 3.98 3m1iA1 PRO 212 HD3 0.01 0.20 0.17 -0.04 3.65 3.99 3m1iA1 ASP 213 H 0.01 0.10 0.17 -0.55 8.40 8.13 3m1iA1 ASP 213 HA -0.00 -0.05 0.37 -0.75 4.63 4.19 3m1iA1 ASP 213 HB2 -0.02 0.20 0.03 -0.04 2.71 2.89 3m1iA1 ASP 213 HB3 -0.03 -0.12 0.17 -0.04 2.70 2.68 3m1iA1 GLU 214 H -0.00 0.11 -0.01 -0.55 8.60 8.15 3m1iA1 GLU 214 HA -0.01 0.17 0.29 -0.75 4.29 3.99 3m1iA1 GLU 214 HB2 -0.00 0.14 -0.01 -0.04 2.09 2.18 3m1iA1 GLU 214 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 3m1iA1 GLU 214 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.27 3m1iA1 GLU 214 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.24 3m1iA1 ASP 215 H -0.01 -0.09 -0.16 -0.55 8.40 7.60 3m1iA1 ASP 215 HA -0.01 0.31 0.85 -0.75 4.63 5.03 3m1iA1 ASP 215 HB2 -0.01 -0.09 0.03 -0.04 2.71 2.61 3m1iA1 ASP 215 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 3m1iA1 ASP 216 H -0.02 -0.15 -0.32 -0.55 8.40 7.36 3m1iA1 ASP 216 HA -0.03 0.09 0.63 -0.75 4.63 4.57 3m1iA1 ASP 216 HB2 -0.03 -0.01 0.18 -0.04 2.71 2.81 3m1iA1 ASP 216 HB3 -0.05 0.08 0.04 -0.04 2.70 2.73 3m1iA1 ALA 217 H -0.03 0.13 -0.01 -0.55 8.40 7.93 3m1iA1 ALA 217 HA -0.04 0.00 0.15 -0.75 4.34 3.70 3m1iA1 ALA 217 HB3 -0.02 0.08 -0.04 -0.04 1.41 1.38