============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 50 0.900 -77.322 79.291 206.683 -99.200 -91.000 HIS 54 0.900 -81.393 69.485 205.699 -99.200 -91.000 TYR 72 0.840 -70.945 53.297 198.385 -99.200 -91.000 TYR 83 0.840 -57.339 48.768 173.044 -99.200 -91.000 PHE 98 1.000 -51.693 53.522 176.171 -99.200 -91.000 HIS 100 0.900 -44.431 50.123 181.394 -99.200 -91.000 PHE 112 1.000 -57.873 47.612 191.833 -99.200 -91.000 TYR 146 0.840 -62.634 60.038 164.771 -99.200 -91.000 HIS 147 0.900 -61.889 52.980 165.782 -99.200 -91.000 TYR 152 0.840 -66.153 52.337 175.762 -99.200 -91.000 TYR 153 0.840 -67.161 55.654 184.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ms1G1 PRO 12 HA -0.00 -0.02 0.14 -0.51 4.44 4.05 3ms1G1 PRO 12 HB2 0.00 0.08 0.10 -0.04 2.28 2.42 3ms1G1 PRO 12 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 3ms1G1 PRO 12 HG2 0.00 -0.11 0.10 -0.04 2.03 1.98 3ms1G1 PRO 12 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 3ms1G1 PRO 12 HD2 0.00 -0.03 0.01 -0.04 3.68 3.62 3ms1G1 PRO 12 HD3 0.00 0.00 0.05 -0.04 3.65 3.66 3ms1G1 LYS 13 H -0.00 0.12 0.11 -0.55 8.42 8.09 3ms1G1 LYS 13 HA -0.00 0.11 0.66 -0.75 4.32 4.33 3ms1G1 LYS 13 HB2 -0.00 -0.00 0.14 -0.04 1.87 1.96 3ms1G1 LYS 13 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.77 3ms1G1 LYS 13 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.41 3ms1G1 LYS 13 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 3ms1G1 LYS 13 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 3ms1G1 LYS 13 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 3ms1G1 LYS 13 HE2 -0.00 -0.15 0.20 -0.04 2.99 3.00 3ms1G1 LYS 13 HE3 -0.00 0.04 0.08 -0.04 2.99 3.07 3ms1G1 GLY 14 H -0.00 0.13 0.19 -0.55 8.43 8.20 3ms1G1 GLY 14 HA2 -0.01 -0.00 0.40 -0.51 4.01 3.89 3ms1G1 GLY 14 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 3ms1G1 VAL 15 H -0.01 0.03 -1.01 -0.55 8.24 6.71 3ms1G1 VAL 15 HA -0.01 0.18 0.45 -0.75 4.13 4.00 3ms1G1 VAL 15 HB -0.00 -0.12 0.16 -0.04 2.12 2.11 3ms1G1 VAL 15 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.76 3ms1G1 VAL 15 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.84 3ms1G1 SER 16 H -0.00 0.17 0.15 -0.55 8.46 8.23 3ms1G1 SER 16 HA -0.00 0.16 0.56 -0.75 4.49 4.45 3ms1G1 SER 16 HB2 -0.00 -0.13 0.04 -0.04 3.95 3.82 3ms1G1 SER 16 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 3ms1G1 VAL 17 H -0.00 0.19 0.04 -0.55 8.24 7.92 3ms1G1 VAL 17 HA -0.00 0.06 0.59 -0.75 4.13 4.03 3ms1G1 VAL 17 HB -0.00 0.07 0.08 -0.04 2.12 2.24 3ms1G1 VAL 17 HG13 -0.00 -0.01 -0.30 -0.04 0.97 0.61 3ms1G1 VAL 17 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.88 3ms1G1 GLU 18 H 0.00 0.76 0.32 -0.55 8.60 9.13 3ms1G1 GLU 18 HA 0.00 0.14 0.97 -0.75 4.29 4.65 3ms1G1 GLU 18 HB2 0.00 -0.03 0.20 -0.04 2.09 2.21 3ms1G1 GLU 18 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 3ms1G1 GLU 18 HG2 -0.00 0.01 -0.15 -0.04 2.34 2.16 3ms1G1 GLU 18 HG3 -0.00 0.22 -0.16 -0.04 2.34 2.37 3ms1G1 VAL 19 H 0.00 0.15 0.14 -0.55 8.24 7.99 3ms1G1 VAL 19 HA 0.00 0.04 0.60 -0.75 4.13 4.01 3ms1G1 VAL 19 HB 0.00 -0.06 0.14 -0.04 2.12 2.16 3ms1G1 VAL 19 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 3ms1G1 VAL 19 HG23 0.00 0.05 -0.00 -0.04 0.95 0.96 3ms1G1 ALA 20 H 0.00 0.50 0.43 -0.55 8.40 8.78 3ms1G1 ALA 20 HA 0.00 0.14 0.76 -0.75 4.34 4.49 3ms1G1 ALA 20 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 3ms1G1 PRO 21 HA 0.00 0.09 0.46 -0.51 4.44 4.49 3ms1G1 PRO 21 HB2 0.00 -0.20 0.24 -0.04 2.28 2.28 3ms1G1 PRO 21 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 3ms1G1 PRO 21 HG2 0.00 0.03 0.12 -0.04 2.03 2.13 3ms1G1 PRO 21 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 3ms1G1 PRO 21 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 3ms1G1 PRO 21 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 3ms1G1 GLY 22 H 0.00 0.06 0.04 -0.55 8.43 7.99 3ms1G1 GLY 22 HA2 0.00 0.29 0.69 -0.51 4.01 4.48 3ms1G1 GLY 22 HA3 0.00 -0.06 0.34 -0.51 4.01 3.79 3ms1G1 ARG 23 H 0.00 0.27 -0.49 -0.55 8.46 7.68 3ms1G1 ARG 23 HA -0.00 -0.06 0.71 -0.75 4.34 4.23 3ms1G1 ARG 23 HB2 -0.00 -0.06 -0.01 -0.04 1.90 1.79 3ms1G1 ARG 23 HB3 -0.00 0.10 -0.09 -0.04 1.80 1.76 3ms1G1 ARG 23 HG2 0.00 -0.01 -0.21 -0.04 1.67 1.42 3ms1G1 ARG 23 HG3 -0.00 0.02 -0.15 -0.04 1.67 1.50 3ms1G1 ARG 23 HD2 -0.00 0.09 -0.21 -0.04 3.22 3.06 3ms1G1 ARG 23 HD3 -0.00 -0.31 -0.39 -0.04 3.22 2.48 3ms1G1 VAL 24 H -0.00 0.30 0.21 -0.55 8.24 8.20 3ms1G1 VAL 24 HA 0.00 0.18 0.97 -0.75 4.13 4.53 3ms1G1 VAL 24 HB -0.00 0.00 0.09 -0.04 2.12 2.17 3ms1G1 VAL 24 HG13 -0.00 0.00 -0.31 -0.04 0.97 0.62 3ms1G1 VAL 24 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.72 3ms1G1 LYS 25 H 0.00 0.76 0.25 -0.55 8.42 8.88 3ms1G1 LYS 25 HA 0.00 0.14 0.88 -0.75 4.32 4.58 3ms1G1 LYS 25 HB2 0.00 0.04 0.21 -0.04 1.87 2.09 3ms1G1 LYS 25 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 3ms1G1 LYS 25 HG2 0.00 -0.05 -0.15 -0.04 1.46 1.22 3ms1G1 LYS 25 HG3 0.00 -0.02 -0.13 -0.04 1.46 1.27 3ms1G1 LYS 25 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 3ms1G1 LYS 25 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 3ms1G1 LYS 25 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 3ms1G1 LYS 25 HE3 0.00 -0.00 -0.09 -0.04 2.99 2.85 3ms1G1 VAL 26 H 0.00 0.44 0.23 -0.55 8.24 8.36 3ms1G1 VAL 26 HA 0.00 0.07 0.74 -0.75 4.13 4.19 3ms1G1 VAL 26 HB 0.01 0.09 0.07 -0.04 2.12 2.25 3ms1G1 VAL 26 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.71 3ms1G1 VAL 26 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 3ms1G1 LYS 27 H -0.00 0.08 -0.01 -0.55 8.42 7.93 3ms1G1 LYS 27 HA -0.00 0.25 0.91 -0.75 4.32 4.73 3ms1G1 LYS 27 HB2 -0.00 0.02 0.04 -0.04 1.87 1.88 3ms1G1 LYS 27 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.73 3ms1G1 LYS 27 HG2 -0.00 -0.06 -0.15 -0.04 1.46 1.21 3ms1G1 LYS 27 HG3 -0.00 0.09 -0.31 -0.04 1.46 1.20 3ms1G1 LYS 27 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.54 3ms1G1 LYS 27 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.65 3ms1G1 LYS 27 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.94 3ms1G1 LYS 27 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 3ms1G1 GLY 28 H -0.01 0.26 0.09 -0.55 8.43 8.23 3ms1G1 GLY 28 HA2 -0.01 0.15 0.42 -0.51 4.01 4.05 3ms1G1 GLY 28 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 3ms1G1 PRO 29 HA -0.01 -0.00 0.42 -0.51 4.44 4.34 3ms1G1 PRO 29 HB2 -0.02 0.16 0.13 -0.04 2.28 2.50 3ms1G1 PRO 29 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.04 3ms1G1 PRO 29 HG2 -0.02 0.04 0.14 -0.04 2.03 2.14 3ms1G1 PRO 29 HG3 -0.01 -0.02 0.12 -0.04 2.03 2.07 3ms1G1 PRO 29 HD2 -0.02 0.30 0.26 -0.04 3.68 4.17 3ms1G1 PRO 29 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 3ms1G1 LYS 30 H -0.03 0.55 -0.01 -0.55 8.42 8.38 3ms1G1 LYS 30 HA -0.02 0.04 0.55 -0.75 4.32 4.13 3ms1G1 LYS 30 HB2 -0.03 -0.06 0.15 -0.04 1.87 1.88 3ms1G1 LYS 30 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 3ms1G1 LYS 30 HG2 -0.05 0.26 -0.09 -0.04 1.46 1.55 3ms1G1 LYS 30 HG3 -0.06 0.01 -0.16 -0.04 1.46 1.21 3ms1G1 LYS 30 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 3ms1G1 LYS 30 HD3 -0.03 -0.05 -0.10 -0.04 1.68 1.47 3ms1G1 LYS 30 HE2 -0.05 0.02 -0.22 -0.04 2.99 2.70 3ms1G1 LYS 30 HE3 -0.03 -0.10 -0.07 -0.04 2.99 2.76 3ms1G1 GLY 31 H -0.01 0.12 -0.16 -0.55 8.43 7.84 3ms1G1 GLY 31 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 3ms1G1 GLY 31 HA3 -0.01 0.15 0.80 -0.51 4.01 4.45 3ms1G1 GLU 32 H -0.00 0.10 0.20 -0.55 8.60 8.35 3ms1G1 GLU 32 HA -0.00 0.39 1.12 -0.75 4.29 5.04 3ms1G1 GLU 32 HB2 -0.00 -0.03 0.06 -0.04 2.09 2.08 3ms1G1 GLU 32 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.99 3ms1G1 GLU 32 HG2 0.00 -0.07 -0.25 -0.04 2.34 1.97 3ms1G1 GLU 32 HG3 -0.00 0.16 -0.17 -0.04 2.34 2.29 3ms1G1 LEU 33 H 0.00 0.61 0.29 -0.55 8.37 8.73 3ms1G1 LEU 33 HA 0.01 0.02 0.72 -0.75 4.35 4.34 3ms1G1 LEU 33 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 3ms1G1 LEU 33 HB3 0.02 0.02 0.00 -0.04 1.64 1.64 3ms1G1 LEU 33 HG 0.01 0.07 -0.63 -0.04 1.64 1.05 3ms1G1 LEU 33 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.76 3ms1G1 LEU 33 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 3ms1G1 GLU 34 H 0.00 0.09 0.14 -0.55 8.60 8.29 3ms1G1 GLU 34 HA 0.00 0.16 0.65 -0.75 4.29 4.34 3ms1G1 GLU 34 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 3ms1G1 GLU 34 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.91 3ms1G1 GLU 34 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 3ms1G1 GLU 34 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 3ms1G1 VAL 35 H 0.00 0.20 0.18 -0.55 8.24 8.07 3ms1G1 VAL 35 HA 0.00 0.15 0.69 -0.75 4.13 4.22 3ms1G1 VAL 35 HB 0.00 0.02 0.17 -0.04 2.12 2.27 3ms1G1 VAL 35 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.70 3ms1G1 VAL 35 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 3ms1G1 PRO 36 HA -0.00 0.05 0.49 -0.51 4.44 4.46 3ms1G1 PRO 36 HB2 -0.01 0.04 0.07 -0.04 2.28 2.34 3ms1G1 PRO 36 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 3ms1G1 PRO 36 HG2 -0.00 0.01 0.11 -0.04 2.03 2.10 3ms1G1 PRO 36 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 3ms1G1 PRO 36 HD2 -0.00 0.12 0.16 -0.04 3.68 3.92 3ms1G1 PRO 36 HD3 -0.00 0.11 0.03 -0.04 3.65 3.74 3ms1G1 VAL 37 H -0.00 0.13 0.45 -0.55 8.24 8.26 3ms1G1 VAL 37 HA -0.01 0.01 0.65 -0.75 4.13 4.03 3ms1G1 VAL 37 HB -0.00 0.03 -0.20 -0.04 2.12 1.91 3ms1G1 VAL 37 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 3ms1G1 VAL 37 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 3ms1G1 SER 38 H -0.01 0.02 0.11 -0.55 8.46 8.03 3ms1G1 SER 38 HA -0.01 0.08 0.40 -0.75 4.49 4.21 3ms1G1 SER 38 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.83 3ms1G1 SER 38 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 3ms1G1 PRO 39 HA 0.00 0.20 0.51 -0.51 4.44 4.64 3ms1G1 PRO 39 HB2 0.00 -0.05 0.12 -0.04 2.28 2.32 3ms1G1 PRO 39 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3ms1G1 PRO 39 HG2 -0.01 0.01 0.11 -0.04 2.03 2.09 3ms1G1 PRO 39 HG3 -0.00 0.10 0.11 -0.04 2.03 2.19 3ms1G1 PRO 39 HD2 -0.01 -0.00 0.19 -0.04 3.68 3.81 3ms1G1 PRO 39 HD3 -0.01 0.15 0.23 -0.04 3.65 3.98 3ms1G1 GLU 40 H 0.00 0.08 0.01 -0.55 8.60 8.14 3ms1G1 GLU 40 HA 0.03 0.17 0.40 -0.75 4.29 4.13 3ms1G1 GLU 40 HB2 0.07 -0.01 0.21 -0.04 2.09 2.32 3ms1G1 GLU 40 HB3 0.03 0.01 0.10 -0.04 1.99 2.08 3ms1G1 GLU 40 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 3ms1G1 GLU 40 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 3ms1G1 MET 41 H 0.02 0.63 -0.52 -0.55 8.47 8.05 3ms1G1 MET 41 HA 0.05 0.17 0.97 -0.75 4.52 4.96 3ms1G1 MET 41 HB2 0.01 0.11 -0.15 -0.04 2.15 2.09 3ms1G1 MET 41 HB3 0.02 -0.00 -0.09 -0.04 2.03 1.92 3ms1G1 MET 41 HG2 0.01 -0.15 -0.56 -0.04 2.63 1.90 3ms1G1 MET 41 HG3 0.01 -0.02 -0.18 -0.04 2.56 2.33 3ms1G1 MET 41 HE3 0.09 0.03 -0.21 -0.04 2.10 1.97 3ms1G1 ARG 42 H 0.05 0.42 0.22 -0.55 8.46 8.60 3ms1G1 ARG 42 HA 0.02 0.20 0.86 -0.75 4.34 4.67 3ms1G1 ARG 42 HB2 0.04 -0.05 0.23 -0.04 1.90 2.07 3ms1G1 ARG 42 HB3 0.02 -0.02 -0.00 -0.04 1.80 1.76 3ms1G1 ARG 42 HG2 0.03 0.00 -0.13 -0.04 1.67 1.53 3ms1G1 ARG 42 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 3ms1G1 ARG 42 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 3ms1G1 ARG 42 HD3 0.02 0.12 -0.03 -0.04 3.22 3.29 3ms1G1 VAL 43 H 0.01 0.30 0.10 -0.55 8.24 8.10 3ms1G1 VAL 43 HA 0.00 0.15 0.81 -0.75 4.13 4.34 3ms1G1 VAL 43 HB -0.00 0.02 0.09 -0.04 2.12 2.19 3ms1G1 VAL 43 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 3ms1G1 VAL 43 HG23 0.00 0.02 0.16 -0.04 0.95 1.09 3ms1G1 VAL 44 H 0.01 0.30 0.10 -0.55 8.24 8.10 3ms1G1 VAL 44 HA 0.01 0.05 0.39 -0.75 4.13 3.82 3ms1G1 VAL 44 HB 0.02 -0.11 -0.06 -0.04 2.12 1.93 3ms1G1 VAL 44 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 3ms1G1 VAL 44 HG23 0.02 0.04 -0.10 -0.04 0.95 0.86 3ms1G1 VAL 45 H 0.01 0.10 0.05 -0.55 8.24 7.85 3ms1G1 VAL 45 HA 0.00 0.25 0.97 -0.75 4.13 4.60 3ms1G1 VAL 45 HB 0.00 -0.08 0.20 -0.04 2.12 2.21 3ms1G1 VAL 45 HG13 0.00 0.05 0.05 -0.04 0.97 1.03 3ms1G1 VAL 45 HG23 0.00 0.00 -0.11 -0.04 0.95 0.81 3ms1G1 GLU 46 H 0.01 -0.02 -0.22 -0.55 8.60 7.82 3ms1G1 GLU 46 HA 0.01 -0.02 0.40 -0.75 4.29 3.92 3ms1G1 GLU 46 HB2 0.01 -0.01 -0.09 -0.04 2.09 1.96 3ms1G1 GLU 46 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.91 3ms1G1 GLU 46 HG2 0.01 -0.09 -0.06 -0.04 2.34 2.16 3ms1G1 GLU 46 HG3 0.01 0.01 -0.07 -0.04 2.34 2.26 3ms1G1 GLU 47 H 0.00 0.04 0.20 -0.55 8.60 8.30 3ms1G1 GLU 47 HA 0.00 0.02 0.35 -0.75 4.29 3.91 3ms1G1 GLU 47 HB2 0.00 0.06 -0.03 -0.04 2.09 2.08 3ms1G1 GLU 47 HB3 0.00 -0.09 0.21 -0.04 1.99 2.07 3ms1G1 GLU 47 HG2 0.00 0.03 0.03 -0.04 2.34 2.37 3ms1G1 GLU 47 HG3 0.00 -0.09 -0.20 -0.04 2.34 2.02 3ms1G1 GLY 48 H 0.00 0.02 0.18 -0.55 8.43 8.08 3ms1G1 GLY 48 HA2 0.00 0.13 0.58 -0.51 4.01 4.22 3ms1G1 GLY 48 HA3 0.00 -0.07 0.35 -0.51 4.01 3.78 3ms1G1 VAL 49 H 0.00 -0.01 -0.15 -0.55 8.24 7.54 3ms1G1 VAL 49 HA 0.00 0.17 0.70 -0.75 4.13 4.25 3ms1G1 VAL 49 HB 0.00 -0.11 0.16 -0.04 2.12 2.13 3ms1G1 VAL 49 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 3ms1G1 VAL 49 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.75 3ms1G1 VAL 50 H 0.00 0.17 0.14 -0.55 8.24 8.00 3ms1G1 VAL 50 HA 0.00 0.12 0.83 -0.75 4.13 4.33 3ms1G1 VAL 50 HB -0.00 -0.09 0.00 -0.04 2.12 1.99 3ms1G1 VAL 50 HG13 -0.00 0.07 -0.11 -0.04 0.97 0.89 3ms1G1 VAL 50 HG23 0.00 0.00 -0.26 -0.04 0.95 0.65 3ms1G1 ARG 51 H 0.01 0.37 0.09 -0.55 8.46 8.38 3ms1G1 ARG 51 HA 0.01 0.21 0.89 -0.75 4.34 4.69 3ms1G1 ARG 51 HB2 0.02 -0.07 -0.05 -0.04 1.90 1.75 3ms1G1 ARG 51 HB3 0.03 0.00 0.10 -0.04 1.80 1.90 3ms1G1 ARG 51 HG2 0.02 0.12 -0.19 -0.04 1.67 1.57 3ms1G1 ARG 51 HG3 0.01 -0.08 -0.33 -0.04 1.67 1.23 3ms1G1 ARG 51 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.09 3ms1G1 ARG 51 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 3ms1G1 VAL 52 H 0.04 0.27 0.21 -0.55 8.24 8.21 3ms1G1 VAL 52 HA 0.03 0.34 0.85 -0.75 4.13 4.59 3ms1G1 VAL 52 HB -0.11 -0.06 -0.06 -0.04 2.12 1.85 3ms1G1 VAL 52 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.65 3ms1G1 VAL 52 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 3ms1G1 GLU 53 H 0.08 0.37 0.32 -0.55 8.60 8.83 3ms1G1 GLU 53 HA 0.21 0.16 0.95 -0.75 4.29 4.85 3ms1G1 GLU 53 HB2 0.05 -0.01 0.03 -0.04 2.09 2.12 3ms1G1 GLU 53 HB3 0.04 0.06 0.09 -0.04 1.99 2.14 3ms1G1 GLU 53 HG2 0.06 0.08 -0.11 -0.04 2.34 2.33 3ms1G1 GLU 53 HG3 0.06 -0.12 -0.39 -0.04 2.34 1.85 3ms1G1 ARG 54 H 0.03 0.16 0.20 -0.55 8.46 8.29 3ms1G1 ARG 54 HA 0.12 0.25 0.92 -0.75 4.34 4.87 3ms1G1 ARG 54 HB2 0.12 -0.09 0.07 -0.04 1.90 1.96 3ms1G1 ARG 54 HB3 0.16 0.00 0.04 -0.04 1.80 1.96 3ms1G1 ARG 54 HG2 -0.12 -0.05 0.17 -0.04 1.67 1.63 3ms1G1 ARG 54 HG3 -0.03 0.27 0.04 -0.04 1.67 1.90 3ms1G1 ARG 54 HD2 0.05 -0.13 -0.26 -0.04 3.22 2.84 3ms1G1 ARG 54 HD3 -0.10 -0.02 -0.01 -0.04 3.22 3.05 3ms1G1 PRO 55 HA 0.02 0.11 0.35 -0.51 4.44 4.40 3ms1G1 PRO 55 HB2 0.03 -0.02 0.04 -0.04 2.28 2.29 3ms1G1 PRO 55 HB3 0.05 0.07 0.12 -0.04 2.02 2.23 3ms1G1 PRO 55 HG2 0.29 -0.13 0.05 -0.04 2.03 2.20 3ms1G1 PRO 55 HG3 0.18 0.11 0.15 -0.04 2.03 2.44 3ms1G1 PRO 55 HD2 0.20 -0.03 0.25 -0.04 3.68 4.06 3ms1G1 PRO 55 HD3 0.11 0.47 0.38 -0.04 3.65 4.57 3ms1G1 SER 56 H -0.05 0.06 -0.43 -0.55 8.46 7.50 3ms1G1 SER 56 HA -0.09 0.20 0.48 -0.75 4.49 4.32 3ms1G1 SER 56 HB2 -0.19 -0.10 0.17 -0.04 3.95 3.80 3ms1G1 SER 56 HB3 -0.19 0.23 -0.12 -0.04 3.93 3.81 3ms1G1 ASP 57 H -0.16 0.12 0.05 -0.55 8.40 7.86 3ms1G1 ASP 57 HA -0.05 0.18 0.68 -0.75 4.63 4.68 3ms1G1 ASP 57 HB2 -0.05 0.06 -0.24 -0.04 2.71 2.43 3ms1G1 ASP 57 HB3 -0.05 -0.01 0.11 -0.04 2.70 2.71 3ms1G1 GLU 58 H -0.14 0.04 0.03 -0.55 8.60 7.98 3ms1G1 GLU 58 HA 0.01 0.28 0.78 -0.75 4.29 4.60 3ms1G1 GLU 58 HB2 0.40 -0.11 0.06 -0.04 2.09 2.40 3ms1G1 GLU 58 HB3 0.11 -0.02 0.18 -0.04 1.99 2.22 3ms1G1 GLU 58 HG2 -0.05 0.12 -0.01 -0.04 2.34 2.36 3ms1G1 GLU 58 HG3 -0.27 -0.14 0.02 -0.04 2.34 1.90 3ms1G1 ARG 59 H 0.06 0.20 0.18 -0.55 8.46 8.34 3ms1G1 ARG 59 HA 0.04 0.16 0.35 -0.75 4.34 4.13 3ms1G1 ARG 59 HB2 0.03 0.04 0.19 -0.04 1.90 2.12 3ms1G1 ARG 59 HB3 0.03 -0.02 0.12 -0.04 1.80 1.89 3ms1G1 ARG 59 HG2 0.02 0.05 0.02 -0.04 1.67 1.71 3ms1G1 ARG 59 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 3ms1G1 ARG 59 HD2 0.02 -0.02 0.03 -0.04 3.22 3.22 3ms1G1 ARG 59 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 3ms1G1 ARG 60 H 0.07 0.11 0.02 -0.55 8.46 8.11 3ms1G1 ARG 60 HA -0.00 0.14 0.44 -0.75 4.34 4.17 3ms1G1 ARG 60 HB2 -0.05 -0.04 0.08 -0.04 1.90 1.84 3ms1G1 ARG 60 HB3 -0.10 0.07 -0.00 -0.04 1.80 1.72 3ms1G1 ARG 60 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 3ms1G1 ARG 60 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 3ms1G1 ARG 60 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 3ms1G1 ARG 60 HD3 -0.05 0.03 0.01 -0.04 3.22 3.17 3ms1G1 HIS 61 H 0.23 0.00 -0.41 -0.55 8.41 7.70 3ms1G1 HIS 61 HA 0.02 0.09 0.39 -0.75 4.63 4.38 3ms1G1 HIS 61 HB2 0.00 0.00 -0.01 -0.04 3.26 3.22 3ms1G1 HIS 61 HB3 0.01 0.06 -0.06 -0.04 3.20 3.17 3ms1G1 HIS 61 HD2 0.01 0.10 0.02 -0.04 6.97 7.06 3ms1G1 HIS 61 HE1 0.00 0.05 -0.00 -0.04 7.75 7.76 3ms1G1 LYS 62 H 0.10 0.48 -0.26 -0.55 8.42 8.20 3ms1G1 LYS 62 HA 0.06 0.03 0.43 -0.75 4.32 4.08 3ms1G1 LYS 62 HB2 0.04 0.19 0.15 -0.04 1.87 2.21 3ms1G1 LYS 62 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 3ms1G1 LYS 62 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.39 3ms1G1 LYS 62 HG3 0.04 0.25 -0.06 -0.04 1.46 1.65 3ms1G1 LYS 62 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 3ms1G1 LYS 62 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3ms1G1 LYS 62 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3ms1G1 LYS 62 HE3 0.00 0.08 -0.19 -0.04 2.99 2.84 3ms1G1 SER 63 H 0.04 0.31 -0.25 -0.55 8.46 8.00 3ms1G1 SER 63 HA 0.03 0.05 0.45 -0.75 4.49 4.27 3ms1G1 SER 63 HB2 0.00 0.13 0.15 -0.04 3.95 4.19 3ms1G1 SER 63 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 3ms1G1 LEU 64 H 0.02 0.38 -0.19 -0.55 8.37 8.04 3ms1G1 LEU 64 HA 0.00 0.03 0.40 -0.75 4.35 4.04 3ms1G1 LEU 64 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 3ms1G1 LEU 64 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 3ms1G1 LEU 64 HG -0.06 0.19 0.04 -0.04 1.64 1.77 3ms1G1 LEU 64 HD13 -0.13 -0.03 -0.06 -0.04 0.93 0.66 3ms1G1 LEU 64 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3ms1G1 HIS 65 H 0.15 0.47 -0.19 -0.55 8.41 8.29 3ms1G1 HIS 65 HA 0.01 0.05 0.39 -0.75 4.63 4.34 3ms1G1 HIS 65 HB2 0.03 0.00 0.08 -0.04 3.26 3.34 3ms1G1 HIS 65 HB3 0.02 0.07 0.16 -0.04 3.20 3.40 3ms1G1 HIS 65 HD2 0.02 -0.11 -0.27 -0.04 6.97 6.56 3ms1G1 HIS 65 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71 3ms1G1 GLY 66 H 0.14 0.46 -0.02 -0.55 8.43 8.46 3ms1G1 GLY 66 HA2 0.05 0.03 0.35 -0.51 4.01 3.93 3ms1G1 GLY 66 HA3 0.06 0.08 0.30 -0.51 4.01 3.95 3ms1G1 LEU 67 H 0.01 0.39 -0.42 -0.55 8.37 7.80 3ms1G1 LEU 67 HA -0.01 0.03 0.44 -0.75 4.35 4.06 3ms1G1 LEU 67 HB2 -0.00 0.12 0.14 -0.04 1.64 1.86 3ms1G1 LEU 67 HB3 -0.01 0.05 0.19 -0.04 1.64 1.83 3ms1G1 LEU 67 HG -0.02 -0.01 -0.19 -0.04 1.64 1.39 3ms1G1 LEU 67 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3ms1G1 LEU 67 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3ms1G1 THR 68 H -0.04 0.55 0.02 -0.55 8.28 8.26 3ms1G1 THR 68 HA -0.03 -0.01 0.44 -0.75 4.39 4.03 3ms1G1 THR 68 HB -0.05 -0.02 0.01 -0.04 4.32 4.22 3ms1G1 THR 68 HG23 -0.02 0.02 0.09 -0.04 1.22 1.27 3ms1G1 ARG 69 H -0.13 0.56 -0.38 -0.55 8.46 7.96 3ms1G1 ARG 69 HA -0.13 0.00 0.30 -0.75 4.34 3.76 3ms1G1 ARG 69 HB2 -0.30 0.15 0.03 -0.04 1.90 1.74 3ms1G1 ARG 69 HB3 -0.06 0.14 0.12 -0.04 1.80 1.96 3ms1G1 ARG 69 HG2 -0.02 -0.01 -0.10 -0.04 1.67 1.50 3ms1G1 ARG 69 HG3 -0.07 -0.02 0.06 -0.04 1.67 1.59 3ms1G1 ARG 69 HD2 0.08 -0.02 -0.00 -0.04 3.22 3.24 3ms1G1 ARG 69 HD3 0.07 -0.01 -0.05 -0.04 3.22 3.20 3ms1G1 THR 70 H -0.03 0.45 -0.28 -0.55 8.28 7.87 3ms1G1 THR 70 HA -0.01 0.10 0.78 -0.75 4.39 4.51 3ms1G1 THR 70 HB -0.01 0.11 0.14 -0.04 4.32 4.52 3ms1G1 THR 70 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 3ms1G1 LEU 71 H -0.02 0.65 0.11 -0.55 8.37 8.56 3ms1G1 LEU 71 HA -0.01 -0.02 0.36 -0.75 4.35 3.92 3ms1G1 LEU 71 HB2 -0.02 0.05 0.05 -0.04 1.64 1.69 3ms1G1 LEU 71 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.67 3ms1G1 LEU 71 HG -0.01 0.02 -0.16 -0.04 1.64 1.45 3ms1G1 LEU 71 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.93 3ms1G1 LEU 71 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3ms1G1 ILE 72 H -0.02 0.78 -0.19 -0.55 8.25 8.27 3ms1G1 ILE 72 HA -0.00 0.07 0.60 -0.75 4.18 4.09 3ms1G1 ILE 72 HB -0.02 0.10 -0.02 -0.04 1.89 1.92 3ms1G1 ILE 72 HG12 -0.03 0.24 0.05 -0.04 1.49 1.70 3ms1G1 ILE 72 HG13 -0.03 -0.02 -0.09 -0.04 1.21 1.03 3ms1G1 ILE 72 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3ms1G1 ILE 72 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.70 3ms1G1 ALA 73 H -0.00 0.26 -0.33 -0.55 8.40 7.78 3ms1G1 ALA 73 HA 0.01 0.02 0.46 -0.75 4.34 4.08 3ms1G1 ALA 73 HB3 0.01 0.06 0.18 -0.04 1.41 1.63 3ms1G1 ASN 74 H 0.03 0.36 -0.47 -0.55 8.53 7.91 3ms1G1 ASN 74 HA 0.15 0.03 0.51 -0.75 4.76 4.70 3ms1G1 ASN 74 HB2 0.03 0.25 0.12 -0.04 2.88 3.24 3ms1G1 ASN 74 HB3 0.06 -0.17 0.03 -0.04 2.79 2.66 3ms1G1 ASN 74 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.86 3ms1G1 ASN 74 HD22 -0.02 -0.05 0.00 -0.04 7.74 7.63 3ms1G1 ALA 75 H 0.04 0.33 -0.17 -0.55 8.40 8.05 3ms1G1 ALA 75 HA 0.05 0.04 0.39 -0.75 4.34 4.07 3ms1G1 ALA 75 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 3ms1G1 VAL 76 H 0.03 0.30 -0.39 -0.55 8.24 7.63 3ms1G1 VAL 76 HA 0.00 0.07 0.45 -0.75 4.13 3.90 3ms1G1 VAL 76 HB 0.01 0.09 0.18 -0.04 2.12 2.36 3ms1G1 VAL 76 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3ms1G1 VAL 76 HG23 0.00 0.05 0.02 -0.04 0.95 0.99 3ms1G1 LYS 77 H 0.03 0.52 0.03 -0.55 8.42 8.44 3ms1G1 LYS 77 HA -0.06 -0.03 0.36 -0.75 4.32 3.83 3ms1G1 LYS 77 HB2 0.12 0.06 0.13 -0.04 1.87 2.14 3ms1G1 LYS 77 HB3 -0.07 -0.03 0.00 -0.04 1.79 1.66 3ms1G1 LYS 77 HG2 0.03 0.12 0.15 -0.04 1.46 1.72 3ms1G1 LYS 77 HG3 0.06 -0.03 0.04 -0.04 1.46 1.49 3ms1G1 LYS 77 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.68 3ms1G1 LYS 77 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 3ms1G1 LYS 77 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 3ms1G1 LYS 77 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 3ms1G1 GLY 78 H 0.04 0.58 -0.44 -0.55 8.43 8.06 3ms1G1 GLY 78 HA2 -0.50 -0.12 0.21 -0.51 4.01 3.09 3ms1G1 GLY 78 HA3 0.09 0.16 0.24 -0.51 4.01 3.99 3ms1G1 VAL 79 H -0.03 0.41 -0.18 -0.55 8.24 7.89 3ms1G1 VAL 79 HA -0.04 0.08 0.55 -0.75 4.13 3.97 3ms1G1 VAL 79 HB -0.02 -0.16 0.07 -0.04 2.12 1.97 3ms1G1 VAL 79 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 3ms1G1 VAL 79 HG23 -0.02 0.04 -0.21 -0.04 0.95 0.72 3ms1G1 SER 80 H -0.09 0.17 -0.61 -0.55 8.46 7.38 3ms1G1 SER 80 HA -0.05 0.08 0.70 -0.75 4.49 4.48 3ms1G1 SER 80 HB2 -0.08 -0.09 0.25 -0.04 3.95 3.98 3ms1G1 SER 80 HB3 -0.05 -0.04 0.08 -0.04 3.93 3.88 3ms1G1 GLU 81 H -0.12 0.16 0.18 -0.55 8.60 8.28 3ms1G1 GLU 81 HA -0.07 0.11 0.58 -0.75 4.29 4.16 3ms1G1 GLU 81 HB2 -0.10 0.02 0.10 -0.04 2.09 2.07 3ms1G1 GLU 81 HB3 -0.06 -0.00 0.14 -0.04 1.99 2.03 3ms1G1 GLU 81 HG2 -0.04 0.01 0.00 -0.04 2.34 2.28 3ms1G1 GLU 81 HG3 -0.05 -0.07 0.00 -0.04 2.34 2.18 3ms1G1 GLY 82 H -0.25 0.20 -0.21 -0.55 8.43 7.62 3ms1G1 GLY 82 HA2 -0.28 0.18 0.42 -0.51 4.01 3.82 3ms1G1 GLY 82 HA3 -0.12 0.09 0.41 -0.51 4.01 3.87 3ms1G1 TYR 83 H -0.02 0.34 0.10 -0.55 8.29 8.16 3ms1G1 TYR 83 HA 0.01 0.21 0.85 -0.75 4.56 4.88 3ms1G1 TYR 83 HB2 0.01 -0.09 -0.19 -0.04 3.06 2.75 3ms1G1 TYR 83 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.84 3ms1G1 TYR 83 HD2 0.01 -0.03 -0.33 -0.04 7.15 6.76 3ms1G1 TYR 83 HE2 0.00 0.05 -0.18 -0.04 6.85 6.68 3ms1G1 SER 84 H 0.16 0.17 0.02 -0.55 8.46 8.26 3ms1G1 SER 84 HA 0.09 0.48 0.41 -0.75 4.49 4.72 3ms1G1 SER 84 HB2 0.05 -0.13 -0.16 -0.04 3.95 3.67 3ms1G1 SER 84 HB3 0.05 0.18 -0.18 -0.04 3.93 3.94 3ms1G1 LYS 85 H 0.07 0.28 0.19 -0.55 8.42 8.41 3ms1G1 LYS 85 HA 0.08 0.15 0.96 -0.75 4.32 4.75 3ms1G1 LYS 85 HB2 0.06 0.02 0.09 -0.04 1.87 2.01 3ms1G1 LYS 85 HB3 0.09 0.15 0.07 -0.04 1.79 2.06 3ms1G1 LYS 85 HG2 0.09 -0.10 -0.18 -0.04 1.46 1.23 3ms1G1 LYS 85 HG3 0.14 0.01 -0.04 -0.04 1.46 1.52 3ms1G1 LYS 85 HD2 0.15 0.01 0.04 -0.04 1.69 1.85 3ms1G1 LYS 85 HD3 0.09 0.08 0.06 -0.04 1.68 1.88 3ms1G1 LYS 85 HE2 0.07 0.00 -0.02 -0.04 2.99 3.00 3ms1G1 LYS 85 HE3 0.07 -0.03 -0.08 -0.04 2.99 2.91 3ms1G1 GLU 86 H 0.07 0.06 0.16 -0.55 8.60 8.35 3ms1G1 GLU 86 HA 0.04 0.18 0.73 -0.75 4.29 4.49 3ms1G1 GLU 86 HB2 0.04 -0.07 0.06 -0.04 2.09 2.08 3ms1G1 GLU 86 HB3 0.04 -0.05 0.03 -0.04 1.99 1.97 3ms1G1 GLU 86 HG2 0.06 0.40 -0.14 -0.04 2.34 2.63 3ms1G1 GLU 86 HG3 0.05 -0.06 -0.00 -0.04 2.34 2.29 3ms1G1 LEU 87 H 0.02 -0.09 0.16 -0.55 8.37 7.92 3ms1G1 LEU 87 HA -0.01 0.31 0.95 -0.75 4.35 4.85 3ms1G1 LEU 87 HB2 -0.02 0.04 0.18 -0.04 1.64 1.80 3ms1G1 LEU 87 HB3 -0.04 0.01 0.01 -0.04 1.64 1.58 3ms1G1 LEU 87 HG -0.08 0.03 -0.55 -0.04 1.64 1.01 3ms1G1 LEU 87 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 3ms1G1 LEU 87 HD23 -0.28 -0.02 -0.01 -0.04 0.89 0.54 3ms1G1 LEU 88 H 0.08 0.58 0.25 -0.55 8.37 8.73 3ms1G1 LEU 88 HA 0.05 0.11 0.64 -0.75 4.35 4.39 3ms1G1 LEU 88 HB2 0.10 -0.02 -0.03 -0.04 1.64 1.64 3ms1G1 LEU 88 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.53 3ms1G1 LEU 88 HG -0.00 -0.02 -0.08 -0.04 1.64 1.50 3ms1G1 LEU 88 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 3ms1G1 LEU 88 HD23 0.05 -0.03 -0.12 -0.04 0.89 0.75 3ms1G1 ILE 89 H 0.06 0.11 0.05 -0.55 8.25 7.92 3ms1G1 ILE 89 HA 0.15 0.16 0.75 -0.75 4.18 4.50 3ms1G1 ILE 89 HB 0.07 -0.05 0.12 -0.04 1.89 1.99 3ms1G1 ILE 89 HG12 0.08 -0.06 -0.17 -0.04 1.49 1.29 3ms1G1 ILE 89 HG13 0.05 0.16 -0.57 -0.04 1.21 0.82 3ms1G1 ILE 89 HG23 0.15 -0.01 -0.40 -0.04 0.93 0.63 3ms1G1 ILE 89 HD13 0.04 0.02 -0.20 -0.04 0.88 0.70 3ms1G1 LYS 90 H 0.16 0.46 0.01 -0.55 8.42 8.49 3ms1G1 LYS 90 HA 0.00 0.17 0.85 -0.75 4.32 4.58 3ms1G1 LYS 90 HB2 0.10 0.01 -0.27 -0.04 1.87 1.66 3ms1G1 LYS 90 HB3 -0.03 -0.00 -0.15 -0.04 1.79 1.57 3ms1G1 LYS 90 HG2 -0.15 0.01 -0.23 -0.04 1.46 1.05 3ms1G1 LYS 90 HG3 -0.23 -0.07 -0.10 -0.04 1.46 1.02 3ms1G1 LYS 90 HD2 -0.06 -0.04 -0.02 -0.04 1.69 1.53 3ms1G1 LYS 90 HD3 -0.03 0.17 -0.18 -0.04 1.68 1.59 3ms1G1 LYS 90 HE2 -0.07 -0.00 -0.07 -0.04 2.99 2.81 3ms1G1 LYS 90 HE3 -0.13 -0.02 -0.16 -0.04 2.99 2.65 3ms1G1 GLY 91 H -0.03 0.06 0.12 -0.55 8.43 8.04 3ms1G1 GLY 91 HA2 -0.08 0.00 0.43 -0.51 4.01 3.85 3ms1G1 GLY 91 HA3 -0.32 0.11 0.89 -0.51 4.01 4.18 3ms1G1 ILE 92 H 0.12 0.06 0.14 -0.55 8.25 8.03 3ms1G1 ILE 92 HA 0.06 0.15 0.44 -0.75 4.18 4.08 3ms1G1 ILE 92 HB 0.09 -0.18 0.24 -0.04 1.89 2.00 3ms1G1 ILE 92 HG12 0.02 0.02 0.06 -0.04 1.49 1.55 3ms1G1 ILE 92 HG13 0.02 0.04 0.04 -0.04 1.21 1.27 3ms1G1 ILE 92 HG23 0.03 0.03 -0.07 -0.04 0.93 0.88 3ms1G1 ILE 92 HD13 0.03 -0.02 0.11 -0.04 0.88 0.96 3ms1G1 GLY 93 H 0.12 0.04 0.08 -0.55 8.43 8.12 3ms1G1 GLY 93 HA2 0.02 0.08 0.30 -0.51 4.01 3.91 3ms1G1 GLY 93 HA3 -0.01 -0.06 0.25 -0.51 4.01 3.68 3ms1G1 TYR 94 H 0.43 -0.16 -0.82 -0.55 8.29 7.19 3ms1G1 TYR 94 HA 0.03 0.08 0.45 -0.75 4.56 4.36 3ms1G1 TYR 94 HB2 0.04 0.06 -0.26 -0.04 3.06 2.85 3ms1G1 TYR 94 HB3 0.04 0.07 -0.12 -0.04 2.98 2.93 3ms1G1 TYR 94 HD2 0.03 -0.07 -0.03 -0.04 7.15 7.04 3ms1G1 TYR 94 HE2 0.00 0.03 0.02 -0.04 6.85 6.86 3ms1G1 ARG 95 H 0.04 0.48 0.36 -0.55 8.46 8.79 3ms1G1 ARG 95 HA 0.06 0.21 0.48 -0.75 4.34 4.34 3ms1G1 ARG 95 HB2 0.02 -0.13 0.15 -0.04 1.90 1.91 3ms1G1 ARG 95 HB3 0.04 0.13 -0.28 -0.04 1.80 1.65 3ms1G1 ARG 95 HG2 0.00 0.21 -0.04 -0.04 1.67 1.81 3ms1G1 ARG 95 HG3 0.00 -0.09 -0.24 -0.04 1.67 1.31 3ms1G1 ARG 95 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 3ms1G1 ARG 95 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 3ms1G1 ALA 96 H 0.01 0.22 0.22 -0.55 8.40 8.30 3ms1G1 ALA 96 HA -0.01 -0.00 0.80 -0.75 4.34 4.37 3ms1G1 ALA 96 HB3 -0.02 0.05 -0.17 -0.04 1.41 1.23 3ms1G1 ARG 97 H -0.02 0.57 0.31 -0.55 8.46 8.77 3ms1G1 ARG 97 HA -0.00 0.13 1.00 -0.75 4.34 4.71 3ms1G1 ARG 97 HB2 -0.02 0.00 0.15 -0.04 1.90 2.00 3ms1G1 ARG 97 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.75 3ms1G1 ARG 97 HG2 -0.00 0.04 0.04 -0.04 1.67 1.70 3ms1G1 ARG 97 HG3 -0.01 -0.04 -0.11 -0.04 1.67 1.47 3ms1G1 ARG 97 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3ms1G1 ARG 97 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 3ms1G1 LEU 98 H 0.00 0.15 0.10 -0.55 8.37 8.08 3ms1G1 LEU 98 HA 0.00 0.07 0.57 -0.75 4.35 4.24 3ms1G1 LEU 98 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 3ms1G1 LEU 98 HB3 0.02 -0.05 0.13 -0.04 1.64 1.70 3ms1G1 LEU 98 HG 0.05 -0.03 -0.24 -0.04 1.64 1.39 3ms1G1 LEU 98 HD13 0.11 0.04 -0.15 -0.04 0.93 0.89 3ms1G1 LEU 98 HD23 0.06 -0.05 0.02 -0.04 0.89 0.88 3ms1G1 VAL 99 H 0.03 0.56 0.20 -0.55 8.24 8.48 3ms1G1 VAL 99 HA 0.01 0.10 0.91 -0.75 4.13 4.40 3ms1G1 VAL 99 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 3ms1G1 VAL 99 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 3ms1G1 VAL 99 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.73 3ms1G1 GLY 100 H 0.02 0.13 -0.01 -0.55 8.43 8.03 3ms1G1 GLY 100 HA2 0.02 0.00 0.32 -0.51 4.01 3.85 3ms1G1 GLY 100 HA3 0.03 -0.06 0.48 -0.51 4.01 3.95 3ms1G1 ARG 101 H 0.04 0.00 0.26 -0.55 8.46 8.21 3ms1G1 ARG 101 HA 0.05 0.11 0.63 -0.75 4.34 4.38 3ms1G1 ARG 101 HB2 0.05 0.00 0.13 -0.04 1.90 2.04 3ms1G1 ARG 101 HB3 0.00 0.04 0.11 -0.04 1.80 1.91 3ms1G1 ARG 101 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 3ms1G1 ARG 101 HG3 0.02 -0.08 0.12 -0.04 1.67 1.69 3ms1G1 ARG 101 HD2 0.03 0.02 0.10 -0.04 3.22 3.33 3ms1G1 ARG 101 HD3 0.02 -0.02 0.09 -0.04 3.22 3.26 3ms1G1 ALA 102 H 0.09 -0.06 0.15 -0.55 8.40 8.03 3ms1G1 ALA 102 HA 0.30 0.16 0.49 -0.75 4.34 4.53 3ms1G1 ALA 102 HB3 0.06 -0.01 0.08 -0.04 1.41 1.49 3ms1G1 LEU 103 H -0.07 0.36 0.20 -0.55 8.37 8.31 3ms1G1 LEU 103 HA -0.02 -0.02 0.89 -0.75 4.35 4.45 3ms1G1 LEU 103 HB2 -0.10 0.05 -0.16 -0.04 1.64 1.40 3ms1G1 LEU 103 HB3 -0.11 0.08 -0.23 -0.04 1.64 1.34 3ms1G1 LEU 103 HG -0.25 -0.03 -0.08 -0.04 1.64 1.24 3ms1G1 LEU 103 HD13 -0.27 0.01 -0.20 -0.04 0.93 0.43 3ms1G1 LEU 103 HD23 -1.04 0.01 -0.01 -0.04 0.89 -0.19 3ms1G1 GLU 104 H -0.03 0.32 0.20 -0.55 8.60 8.54 3ms1G1 GLU 104 HA -0.05 0.46 1.04 -0.75 4.29 4.98 3ms1G1 GLU 104 HB2 -0.04 -0.06 -0.05 -0.04 2.09 1.91 3ms1G1 GLU 104 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 3ms1G1 GLU 104 HG2 -0.06 0.00 -0.30 -0.04 2.34 1.94 3ms1G1 GLU 104 HG3 -0.07 -0.02 -0.20 -0.04 2.34 2.01 3ms1G1 LEU 105 H -0.05 0.48 0.21 -0.55 8.37 8.47 3ms1G1 LEU 105 HA -0.03 -0.01 0.90 -0.75 4.35 4.46 3ms1G1 LEU 105 HB2 -0.01 0.21 0.06 -0.04 1.64 1.86 3ms1G1 LEU 105 HB3 -0.03 -0.06 0.13 -0.04 1.64 1.64 3ms1G1 LEU 105 HG -0.05 0.04 -0.08 -0.04 1.64 1.51 3ms1G1 LEU 105 HD13 -0.10 -0.05 -0.41 -0.04 0.93 0.33 3ms1G1 LEU 105 HD23 -0.05 0.00 0.12 -0.04 0.89 0.92 3ms1G1 THR 106 H -0.03 0.14 0.09 -0.55 8.28 7.93 3ms1G1 THR 106 HA -0.01 -0.01 0.69 -0.75 4.39 4.31 3ms1G1 THR 106 HB -0.05 -0.04 0.02 -0.04 4.32 4.20 3ms1G1 THR 106 HG23 -0.04 -0.00 -0.00 -0.04 1.22 1.14 3ms1G1 VAL 107 H 0.05 0.05 0.13 -0.55 8.24 7.92 3ms1G1 VAL 107 HA -0.48 0.15 0.73 -0.75 4.13 3.78 3ms1G1 VAL 107 HB 0.13 -0.03 0.18 -0.04 2.12 2.36 3ms1G1 VAL 107 HG13 0.09 0.01 -0.28 -0.04 0.97 0.75 3ms1G1 VAL 107 HG23 0.29 0.03 0.01 -0.04 0.95 1.23 3ms1G1 GLY 108 H -0.32 0.15 -0.03 -0.55 8.43 7.68 3ms1G1 GLY 108 HA2 -0.31 -0.02 0.26 -0.51 4.01 3.43 3ms1G1 GLY 108 HA3 -0.48 0.17 0.61 -0.51 4.01 3.81 3ms1G1 PHE 109 H 0.05 -0.02 -0.06 -0.55 8.34 7.76 3ms1G1 PHE 109 HA -0.02 0.21 0.93 -0.75 4.62 4.99 3ms1G1 PHE 109 HB2 -0.01 0.10 0.02 -0.04 3.15 3.21 3ms1G1 PHE 109 HB3 0.02 -0.09 0.09 -0.04 3.06 3.04 3ms1G1 PHE 109 HD2 -0.02 -0.14 -0.07 -0.04 7.28 7.00 3ms1G1 PHE 109 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 3ms1G1 PHE 109 HZ 0.02 0.07 0.10 -0.04 7.32 7.47 3ms1G1 SER 110 H 0.14 0.16 0.13 -0.55 8.46 8.34 3ms1G1 SER 110 HA 0.04 0.08 0.39 -0.75 4.49 4.24 3ms1G1 SER 110 HB2 0.05 0.02 0.06 -0.04 3.95 4.04 3ms1G1 SER 110 HB3 0.05 0.00 0.10 -0.04 3.93 4.05 3ms1G1 HIS 111 H 0.21 0.03 -0.22 -0.55 8.41 7.88 3ms1G1 HIS 111 HA 0.01 0.23 0.83 -0.75 4.63 4.95 3ms1G1 HIS 111 HB2 0.01 -0.04 -0.02 -0.04 3.26 3.17 3ms1G1 HIS 111 HB3 -0.01 -0.04 0.05 -0.04 3.20 3.16 3ms1G1 HIS 111 HD2 -0.05 -0.06 -0.33 -0.04 6.97 6.48 3ms1G1 HIS 111 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 3ms1G1 PRO 112 HA -0.06 -0.00 0.37 -0.51 4.44 4.24 3ms1G1 PRO 112 HB2 -0.13 0.03 -0.15 -0.04 2.28 1.99 3ms1G1 PRO 112 HB3 -0.10 0.01 0.00 -0.04 2.02 1.89 3ms1G1 PRO 112 HG2 -0.38 0.01 0.07 -0.04 2.03 1.69 3ms1G1 PRO 112 HG3 -0.17 0.04 0.05 -0.04 2.03 1.91 3ms1G1 PRO 112 HD2 -0.49 0.05 0.24 -0.04 3.68 3.45 3ms1G1 PRO 112 HD3 -0.14 0.24 0.16 -0.04 3.65 3.87 3ms1G1 VAL 113 H -0.03 0.27 0.08 -0.55 8.24 8.01 3ms1G1 VAL 113 HA 0.02 0.05 0.41 -0.75 4.13 3.86 3ms1G1 VAL 113 HB -0.05 0.08 0.25 -0.04 2.12 2.36 3ms1G1 VAL 113 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.69 3ms1G1 VAL 113 HG23 -0.13 -0.00 0.10 -0.04 0.95 0.87 3ms1G1 VAL 114 H 0.03 0.17 0.20 -0.55 8.24 8.09 3ms1G1 VAL 114 HA -0.03 0.14 0.80 -0.75 4.13 4.28 3ms1G1 VAL 114 HB 0.03 -0.03 0.14 -0.04 2.12 2.22 3ms1G1 VAL 114 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 3ms1G1 VAL 114 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 3ms1G1 VAL 115 H -0.06 0.45 0.11 -0.55 8.24 8.20 3ms1G1 VAL 115 HA -0.03 0.11 0.89 -0.75 4.13 4.35 3ms1G1 VAL 115 HB -0.21 0.04 0.20 -0.04 2.12 2.11 3ms1G1 VAL 115 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.66 3ms1G1 VAL 115 HG23 -0.11 0.01 -0.10 -0.04 0.95 0.71 3ms1G1 GLU 116 H 0.03 0.13 0.13 -0.55 8.60 8.34 3ms1G1 GLU 116 HA 0.08 0.07 0.45 -0.75 4.29 4.13 3ms1G1 GLU 116 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 3ms1G1 GLU 116 HB3 0.04 -0.03 0.09 -0.04 1.99 2.06 3ms1G1 GLU 116 HG2 0.06 -0.00 -0.60 -0.04 2.34 1.76 3ms1G1 GLU 116 HG3 0.04 0.03 -0.07 -0.04 2.34 2.30 3ms1G1 PRO 117 HA 0.19 0.18 0.73 -0.51 4.44 5.03 3ms1G1 PRO 117 HB2 -0.10 0.07 0.03 -0.04 2.28 2.24 3ms1G1 PRO 117 HB3 0.03 0.18 -0.09 -0.04 2.02 2.09 3ms1G1 PRO 117 HG2 0.04 -0.03 0.08 -0.04 2.03 2.08 3ms1G1 PRO 117 HG3 0.12 -0.05 -0.20 -0.04 2.03 1.87 3ms1G1 PRO 117 HD2 0.06 0.04 0.15 -0.04 3.68 3.89 3ms1G1 PRO 117 HD3 0.11 0.09 0.24 -0.04 3.65 4.05 3ms1G1 PRO 118 HA 0.00 0.01 0.47 -0.51 4.44 4.41 3ms1G1 PRO 118 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.27 3ms1G1 PRO 118 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 3ms1G1 PRO 118 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.96 3ms1G1 PRO 118 HG3 0.06 0.02 0.03 -0.04 2.03 2.09 3ms1G1 PRO 118 HD2 0.06 0.09 0.23 -0.04 3.68 4.02 3ms1G1 PRO 118 HD3 0.14 0.34 0.12 -0.04 3.65 4.20 3ms1G1 GLU 119 H -0.01 0.05 0.16 -0.55 8.60 8.25 3ms1G1 GLU 119 HA -0.04 0.12 0.41 -0.75 4.29 4.03 3ms1G1 GLU 119 HB2 -0.01 0.02 0.15 -0.04 2.09 2.20 3ms1G1 GLU 119 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.01 3ms1G1 GLU 119 HG2 -0.02 0.03 -0.11 -0.04 2.34 2.20 3ms1G1 GLU 119 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 3ms1G1 GLY 120 H -0.04 0.17 0.13 -0.55 8.43 8.15 3ms1G1 GLY 120 HA2 -0.03 0.04 0.32 -0.51 4.01 3.84 3ms1G1 GLY 120 HA3 -0.02 0.05 0.56 -0.51 4.01 4.10 3ms1G1 ILE 121 H -0.08 0.42 -0.48 -0.55 8.25 7.55 3ms1G1 ILE 121 HA -0.08 0.19 0.96 -0.75 4.18 4.49 3ms1G1 ILE 121 HB -0.12 0.12 -0.02 -0.04 1.89 1.82 3ms1G1 ILE 121 HG12 -0.00 -0.05 -0.15 -0.04 1.49 1.24 3ms1G1 ILE 121 HG13 -0.01 -0.05 -0.11 -0.04 1.21 1.00 3ms1G1 ILE 121 HG23 -0.16 0.05 -0.11 -0.04 0.93 0.66 3ms1G1 ILE 121 HD13 -0.01 -0.07 -0.27 -0.04 0.88 0.49 3ms1G1 THR 122 H -0.16 0.43 -0.08 -0.55 8.28 7.92 3ms1G1 THR 122 HA -0.52 0.18 0.72 -0.75 4.39 4.01 3ms1G1 THR 122 HB -0.11 0.06 0.07 -0.04 4.32 4.31 3ms1G1 THR 122 HG23 -0.12 -0.01 -0.24 -0.04 1.22 0.80 3ms1G1 PHE 123 H -1.26 0.13 0.02 -0.55 8.34 6.67 3ms1G1 PHE 123 HA 0.01 -0.23 0.52 -0.75 4.62 4.16 3ms1G1 PHE 123 HB2 -0.00 0.10 -0.03 -0.04 3.15 3.18 3ms1G1 PHE 123 HB3 -0.00 -0.01 0.18 -0.04 3.06 3.18 3ms1G1 PHE 123 HD2 -0.00 0.00 -0.07 -0.04 7.28 7.17 3ms1G1 PHE 123 HE2 -0.00 0.21 0.03 -0.04 7.38 7.57 3ms1G1 PHE 123 HZ -0.00 -0.02 -0.32 -0.04 7.32 6.93 3ms1G1 GLU 124 H 0.14 0.43 0.16 -0.55 8.60 8.79 3ms1G1 GLU 124 HA 0.11 0.22 0.89 -0.75 4.29 4.75 3ms1G1 GLU 124 HB2 0.05 0.05 -0.11 -0.04 2.09 2.05 3ms1G1 GLU 124 HB3 0.05 -0.11 -0.02 -0.04 1.99 1.87 3ms1G1 GLU 124 HG2 0.04 0.09 0.03 -0.04 2.34 2.46 3ms1G1 GLU 124 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.26 3ms1G1 VAL 125 H 0.05 0.19 0.06 -0.55 8.24 7.99 3ms1G1 VAL 125 HA 0.03 0.29 1.10 -0.75 4.13 4.80 3ms1G1 VAL 125 HB 0.03 -0.08 0.17 -0.04 2.12 2.19 3ms1G1 VAL 125 HG13 0.01 0.05 -0.13 -0.04 0.97 0.86 3ms1G1 VAL 125 HG23 0.02 0.01 -0.23 -0.04 0.95 0.70 3ms1G1 PRO 126 HA 0.02 0.08 0.55 -0.51 4.44 4.58 3ms1G1 PRO 126 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 3ms1G1 PRO 126 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 3ms1G1 PRO 126 HG2 0.02 0.01 -0.06 -0.04 2.03 1.96 3ms1G1 PRO 126 HG3 0.03 -0.03 -0.06 -0.04 2.03 1.93 3ms1G1 PRO 126 HD2 0.03 0.44 0.17 -0.04 3.68 4.28 3ms1G1 PRO 126 HD3 0.03 0.05 -0.16 -0.04 3.65 3.52 3ms1G1 GLU 127 H 0.02 0.52 0.01 -0.55 8.60 8.59 3ms1G1 GLU 127 HA 0.01 0.16 0.61 -0.75 4.29 4.33 3ms1G1 GLU 127 HB2 0.02 -0.19 0.06 -0.04 2.09 1.94 3ms1G1 GLU 127 HB3 0.01 -0.04 0.16 -0.04 1.99 2.09 3ms1G1 GLU 127 HG2 0.01 0.11 0.12 -0.04 2.34 2.55 3ms1G1 GLU 127 HG3 0.01 -0.03 -0.51 -0.04 2.34 1.77 3ms1G1 PRO 128 HA 0.01 0.28 0.56 -0.51 4.44 4.79 3ms1G1 PRO 128 HB2 0.02 0.07 0.05 -0.04 2.28 2.38 3ms1G1 PRO 128 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 3ms1G1 PRO 128 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 3ms1G1 PRO 128 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 3ms1G1 PRO 128 HD2 0.01 0.05 0.28 -0.04 3.68 3.99 3ms1G1 PRO 128 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 3ms1G1 THR 129 H 0.02 -0.09 -0.28 -0.55 8.28 7.37 3ms1G1 THR 129 HA 0.04 0.25 0.77 -0.75 4.39 4.69 3ms1G1 THR 129 HB 0.03 -0.05 0.08 -0.04 4.32 4.33 3ms1G1 THR 129 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 3ms1G1 ARG 130 H 0.02 -0.12 0.00 -0.55 8.46 7.81 3ms1G1 ARG 130 HA 0.02 0.33 0.67 -0.75 4.34 4.61 3ms1G1 ARG 130 HB2 0.02 -0.08 0.07 -0.04 1.90 1.87 3ms1G1 ARG 130 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 3ms1G1 ARG 130 HG2 0.02 0.04 -0.05 -0.04 1.67 1.63 3ms1G1 ARG 130 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 3ms1G1 ARG 130 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 3ms1G1 ARG 130 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 3ms1G1 VAL 131 H 0.02 0.09 0.25 -0.55 8.24 8.06 3ms1G1 VAL 131 HA 0.02 0.13 0.92 -0.75 4.13 4.45 3ms1G1 VAL 131 HB -0.01 0.00 0.06 -0.04 2.12 2.13 3ms1G1 VAL 131 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 3ms1G1 VAL 131 HG23 -0.01 -0.01 -0.33 -0.04 0.95 0.57 3ms1G1 ARG 132 H 0.05 0.34 0.28 -0.55 8.46 8.57 3ms1G1 ARG 132 HA 0.05 0.30 0.78 -0.75 4.34 4.71 3ms1G1 ARG 132 HB2 0.05 -0.05 0.04 -0.04 1.90 1.91 3ms1G1 ARG 132 HB3 0.05 -0.05 -0.01 -0.04 1.80 1.75 3ms1G1 ARG 132 HG2 0.04 -0.00 -0.00 -0.04 1.67 1.66 3ms1G1 ARG 132 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 3ms1G1 ARG 132 HD2 0.04 0.02 -0.14 -0.04 3.22 3.10 3ms1G1 ARG 132 HD3 0.04 0.02 -0.18 -0.04 3.22 3.06 3ms1G1 VAL 133 H 0.07 0.12 0.10 -0.55 8.24 7.98 3ms1G1 VAL 133 HA 0.16 0.10 0.96 -0.75 4.13 4.59 3ms1G1 VAL 133 HB 0.07 -0.25 0.21 -0.04 2.12 2.12 3ms1G1 VAL 133 HG13 0.13 -0.00 -0.11 -0.04 0.97 0.94 3ms1G1 VAL 133 HG23 0.08 0.07 -0.28 -0.04 0.95 0.79 3ms1G1 SER 134 H 0.04 0.21 -0.13 -0.55 8.46 8.04 3ms1G1 SER 134 HA 0.04 0.24 0.60 -0.75 4.49 4.61 3ms1G1 SER 134 HB2 -0.03 0.15 0.03 -0.04 3.95 4.06 3ms1G1 SER 134 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 3ms1G1 GLY 135 H 0.04 0.47 0.39 -0.55 8.43 8.78 3ms1G1 GLY 135 HA2 0.01 0.30 0.64 -0.51 4.01 4.45 3ms1G1 GLY 135 HA3 0.07 -0.10 0.35 -0.51 4.01 3.81 3ms1G1 ILE 136 H 0.08 0.04 0.21 -0.55 8.25 8.03 3ms1G1 ILE 136 HA 0.06 0.27 0.93 -0.75 4.18 4.68 3ms1G1 ILE 136 HB 0.03 -0.01 0.04 -0.04 1.89 1.91 3ms1G1 ILE 136 HG12 0.01 0.03 -0.01 -0.04 1.49 1.47 3ms1G1 ILE 136 HG13 0.02 0.16 0.07 -0.04 1.21 1.41 3ms1G1 ILE 136 HG23 -0.01 0.05 -0.13 -0.04 0.93 0.81 3ms1G1 ILE 136 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 3ms1G1 ASP 137 H 0.16 0.10 0.13 -0.55 8.40 8.23 3ms1G1 ASP 137 HA 0.17 0.23 0.76 -0.75 4.63 5.03 3ms1G1 ASP 137 HB2 0.05 0.21 -0.19 -0.04 2.71 2.73 3ms1G1 ASP 137 HB3 0.03 -0.11 0.06 -0.04 2.70 2.63 3ms1G1 LYS 138 H -0.19 0.27 0.09 -0.55 8.42 8.04 3ms1G1 LYS 138 HA -0.48 0.10 0.38 -0.75 4.32 3.57 3ms1G1 LYS 138 HB2 -0.20 -0.01 0.10 -0.04 1.87 1.72 3ms1G1 LYS 138 HB3 -0.23 0.05 -0.03 -0.04 1.79 1.53 3ms1G1 LYS 138 HG2 -1.06 0.03 -0.04 -0.04 1.46 0.35 3ms1G1 LYS 138 HG3 -0.83 0.03 -0.00 -0.04 1.46 0.61 3ms1G1 LYS 138 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.52 3ms1G1 LYS 138 HD3 -0.16 0.00 -0.04 -0.04 1.68 1.44 3ms1G1 LYS 138 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 3ms1G1 LYS 138 HE3 0.15 0.02 -0.04 -0.04 2.99 3.08 3ms1G1 GLN 139 H -0.07 0.12 -0.10 -0.55 8.47 7.87 3ms1G1 GLN 139 HA -0.04 0.11 0.39 -0.75 4.36 4.07 3ms1G1 GLN 139 HB2 -0.03 0.04 0.08 -0.04 2.15 2.19 3ms1G1 GLN 139 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.99 3ms1G1 GLN 139 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 3ms1G1 GLN 139 HG3 -0.01 0.03 -0.28 -0.04 2.39 2.09 3ms1G1 GLN 139 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3ms1G1 GLN 139 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 3ms1G1 LYS 140 H -0.02 0.04 -0.32 -0.55 8.42 7.57 3ms1G1 LYS 140 HA 0.00 0.10 0.41 -0.75 4.32 4.08 3ms1G1 LYS 140 HB2 0.01 -0.02 0.13 -0.04 1.87 1.96 3ms1G1 LYS 140 HB3 0.01 0.10 -0.03 -0.04 1.79 1.82 3ms1G1 LYS 140 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 3ms1G1 LYS 140 HG3 0.00 -0.12 0.00 -0.04 1.46 1.31 3ms1G1 LYS 140 HD2 0.02 -0.09 -0.02 -0.04 1.69 1.56 3ms1G1 LYS 140 HD3 0.00 0.15 -0.03 -0.04 1.68 1.76 3ms1G1 LYS 140 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3ms1G1 LYS 140 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 3ms1G1 VAL 141 H -0.01 0.56 0.01 -0.55 8.24 8.25 3ms1G1 VAL 141 HA 0.04 0.08 0.26 -0.75 4.13 3.75 3ms1G1 VAL 141 HB -0.05 -0.00 0.03 -0.04 2.12 2.06 3ms1G1 VAL 141 HG13 0.06 0.00 -0.18 -0.04 0.97 0.82 3ms1G1 VAL 141 HG23 0.09 0.03 -0.11 -0.04 0.95 0.93 3ms1G1 GLY 142 H -0.03 0.59 -0.28 -0.55 8.43 8.17 3ms1G1 GLY 142 HA2 0.06 0.00 0.42 -0.51 4.01 3.98 3ms1G1 GLY 142 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 3ms1G1 GLN 143 H 0.01 0.47 -0.18 -0.55 8.47 8.23 3ms1G1 GLN 143 HA 0.03 -0.00 0.53 -0.75 4.36 4.17 3ms1G1 GLN 143 HB2 0.01 0.14 0.24 -0.04 2.15 2.51 3ms1G1 GLN 143 HB3 0.02 -0.05 0.01 -0.04 2.02 1.95 3ms1G1 GLN 143 HG2 0.01 0.04 0.10 -0.04 2.40 2.50 3ms1G1 GLN 143 HG3 0.01 -0.05 0.03 -0.04 2.39 2.33 3ms1G1 GLN 143 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3ms1G1 GLN 143 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3ms1G1 VAL 144 H 0.03 0.78 0.02 -0.55 8.24 8.53 3ms1G1 VAL 144 HA 0.05 0.01 0.31 -0.75 4.13 3.74 3ms1G1 VAL 144 HB 0.06 0.04 0.04 -0.04 2.12 2.23 3ms1G1 VAL 144 HG13 0.17 0.00 -0.10 -0.04 0.97 1.01 3ms1G1 VAL 144 HG23 0.05 0.07 -0.05 -0.04 0.95 0.99 3ms1G1 ALA 145 H 0.04 0.47 -0.39 -0.55 8.40 7.97 3ms1G1 ALA 145 HA -0.10 0.09 0.41 -0.75 4.34 3.98 3ms1G1 ALA 145 HB3 -0.00 0.02 0.10 -0.04 1.41 1.50 3ms1G1 ALA 146 H 0.08 0.44 -0.04 -0.55 8.40 8.34 3ms1G1 ALA 146 HA 0.09 -0.02 0.43 -0.75 4.34 4.09 3ms1G1 ALA 146 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 3ms1G1 ASN 147 H 0.01 0.70 -0.19 -0.55 8.53 8.51 3ms1G1 ASN 147 HA -0.01 -0.04 0.34 -0.75 4.76 4.30 3ms1G1 ASN 147 HB2 0.01 0.17 0.08 -0.04 2.88 3.10 3ms1G1 ASN 147 HB3 -0.00 -0.04 -0.00 -0.04 2.79 2.71 3ms1G1 ASN 147 HD21 0.02 -0.08 -0.10 -0.04 7.03 6.82 3ms1G1 ASN 147 HD22 0.03 0.01 -0.08 -0.04 7.74 7.66 3ms1G1 ILE 148 H -0.06 0.40 -0.56 -0.55 8.25 7.47 3ms1G1 ILE 148 HA -0.07 0.07 0.62 -0.75 4.18 4.05 3ms1G1 ILE 148 HB -0.14 0.13 0.12 -0.04 1.89 1.96 3ms1G1 ILE 148 HG12 -0.06 0.43 0.13 -0.04 1.49 1.95 3ms1G1 ILE 148 HG13 -0.09 -0.02 -0.03 -0.04 1.21 1.02 3ms1G1 ILE 148 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 3ms1G1 ILE 148 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.57 3ms1G1 ARG 149 H -0.12 0.39 0.06 -0.55 8.46 8.23 3ms1G1 ARG 149 HA -0.08 0.08 0.34 -0.75 4.34 3.92 3ms1G1 ARG 149 HB2 -0.10 -0.04 0.01 -0.04 1.90 1.73 3ms1G1 ARG 149 HB3 0.00 0.01 0.13 -0.04 1.80 1.90 3ms1G1 ARG 149 HG2 0.04 0.00 -0.23 -0.04 1.67 1.44 3ms1G1 ARG 149 HG3 -0.03 0.02 0.07 -0.04 1.67 1.69 3ms1G1 ARG 149 HD2 0.41 -0.05 0.01 -0.04 3.22 3.55 3ms1G1 ARG 149 HD3 0.09 -0.03 0.02 -0.04 3.22 3.25 3ms1G1 ALA 150 H -0.02 0.48 -0.53 -0.55 8.40 7.78 3ms1G1 ALA 150 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 3ms1G1 ALA 150 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 3ms1G1 ILE 151 H -0.03 0.39 -0.34 -0.55 8.25 7.73 3ms1G1 ILE 151 HA -0.06 -0.02 0.39 -0.75 4.18 3.73 3ms1G1 ILE 151 HB -0.02 0.13 0.11 -0.04 1.89 2.07 3ms1G1 ILE 151 HG12 -0.05 0.27 0.28 -0.04 1.49 1.95 3ms1G1 ILE 151 HG13 -0.06 -0.06 0.09 -0.04 1.21 1.13 3ms1G1 ILE 151 HG23 -0.11 -0.03 0.01 -0.04 0.93 0.76 3ms1G1 ILE 151 HD13 -0.07 -0.05 0.02 -0.04 0.88 0.73 3ms1G1 ARG 152 H 0.02 0.25 -0.52 -0.55 8.46 7.65 3ms1G1 ARG 152 HA 0.15 0.05 0.58 -0.75 4.34 4.36 3ms1G1 ARG 152 HB2 0.31 0.10 -0.23 -0.04 1.90 2.03 3ms1G1 ARG 152 HB3 0.15 -0.11 0.14 -0.04 1.80 1.94 3ms1G1 ARG 152 HG2 0.38 -0.05 0.10 -0.04 1.67 2.06 3ms1G1 ARG 152 HG3 0.15 0.07 -0.04 -0.04 1.67 1.81 3ms1G1 ARG 152 HD2 0.24 0.02 0.11 -0.04 3.22 3.55 3ms1G1 ARG 152 HD3 0.41 0.04 0.09 -0.04 3.22 3.73 3ms1G1 LYS 153 H 0.02 0.07 0.05 -0.55 8.42 8.01 3ms1G1 LYS 153 HA -0.09 0.18 0.49 -0.75 4.32 4.15 3ms1G1 LYS 153 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.81 3ms1G1 LYS 153 HB3 -0.05 0.04 0.04 -0.04 1.79 1.78 3ms1G1 LYS 153 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 3ms1G1 LYS 153 HG3 -0.00 0.05 0.09 -0.04 1.46 1.55 3ms1G1 LYS 153 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3ms1G1 LYS 153 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 3ms1G1 LYS 153 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3ms1G1 LYS 153 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 3ms1G1 PRO 154 HA -0.27 0.33 0.57 -0.51 4.44 4.56 3ms1G1 PRO 154 HB2 -0.08 -0.09 0.07 -0.04 2.28 2.15 3ms1G1 PRO 154 HB3 -0.20 -0.02 0.09 -0.04 2.02 1.85 3ms1G1 PRO 154 HG2 -0.20 -0.08 0.12 -0.04 2.03 1.83 3ms1G1 PRO 154 HG3 -1.00 0.25 0.14 -0.04 2.03 1.38 3ms1G1 PRO 154 HD2 -0.12 -0.00 0.23 -0.04 3.68 3.75 3ms1G1 PRO 154 HD3 -0.21 0.23 0.31 -0.04 3.65 3.93 3ms1G1 SER 155 H -0.04 0.21 0.18 -0.55 8.46 8.26 3ms1G1 SER 155 HA -0.07 0.04 0.50 -0.75 4.49 4.21 3ms1G1 SER 155 HB2 -0.04 0.08 0.06 -0.04 3.95 4.01 3ms1G1 SER 155 HB3 -0.08 0.08 0.10 -0.04 3.93 3.99 3ms1G1 ALA 156 H -0.17 0.17 0.17 -0.55 8.40 8.02 3ms1G1 ALA 156 HA -0.14 0.09 0.32 -0.75 4.34 3.86 3ms1G1 ALA 156 HB3 -0.28 0.01 0.13 -0.04 1.41 1.23 3ms1G1 TYR 157 H -0.21 -0.04 -0.84 -0.55 8.29 6.65 3ms1G1 TYR 157 HA -0.07 0.23 0.86 -0.75 4.56 4.82 3ms1G1 TYR 157 HB2 -0.40 -0.05 -0.07 -0.04 3.06 2.49 3ms1G1 TYR 157 HB3 -0.11 -0.01 0.03 -0.04 2.98 2.85 3ms1G1 TYR 157 HD2 -0.06 0.00 -0.01 -0.04 7.15 7.04 3ms1G1 TYR 157 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.75 3ms1G1 HIS 158 H -0.21 0.29 0.04 -0.55 8.41 7.99 3ms1G1 HIS 158 HA 0.04 0.12 0.16 -0.75 4.63 4.20 3ms1G1 HIS 158 HB2 0.01 -0.16 0.16 -0.04 3.26 3.24 3ms1G1 HIS 158 HB3 0.04 0.15 0.29 -0.04 3.20 3.64 3ms1G1 HIS 158 HD2 0.07 0.22 -0.21 -0.04 6.97 7.00 3ms1G1 HIS 158 HE1 0.03 -0.00 -0.10 -0.04 7.75 7.63 3ms1G1 GLU 159 H 0.14 0.13 0.11 -0.55 8.60 8.44 3ms1G1 GLU 159 HA 0.12 0.16 0.75 -0.75 4.29 4.56 3ms1G1 GLU 159 HB2 0.00 -0.03 0.19 -0.04 2.09 2.20 3ms1G1 GLU 159 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 3ms1G1 GLU 159 HG2 -0.07 0.02 -0.04 -0.04 2.34 2.20 3ms1G1 GLU 159 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 3ms1G1 LYS 160 H 0.18 0.38 0.34 -0.55 8.42 8.76 3ms1G1 LYS 160 HA -0.23 0.18 0.16 -0.75 4.32 3.67 3ms1G1 LYS 160 HB2 -0.04 -0.09 -0.20 -0.04 1.87 1.49 3ms1G1 LYS 160 HB3 -0.40 0.04 0.05 -0.04 1.79 1.43 3ms1G1 LYS 160 HG2 -0.76 0.00 0.13 -0.04 1.46 0.79 3ms1G1 LYS 160 HG3 -0.12 0.22 -0.01 -0.04 1.46 1.52 3ms1G1 LYS 160 HD2 -0.11 0.04 0.00 -0.04 1.69 1.57 3ms1G1 LYS 160 HD3 -0.01 -0.10 0.02 -0.04 1.68 1.54 3ms1G1 LYS 160 HE2 0.27 -0.02 -0.15 -0.04 2.99 3.06 3ms1G1 LYS 160 HE3 0.14 0.00 -0.12 -0.04 2.99 2.97 3ms1G1 GLY 161 H -0.48 0.11 0.15 -0.55 8.43 7.66 3ms1G1 GLY 161 HA2 0.13 0.01 0.39 -0.51 4.01 4.03 3ms1G1 GLY 161 HA3 -0.06 0.28 0.44 -0.51 4.01 4.16 3ms1G1 ILE 162 H -0.04 0.29 0.20 -0.55 8.25 8.16 3ms1G1 ILE 162 HA 0.10 0.22 0.75 -0.75 4.18 4.51 3ms1G1 ILE 162 HB -0.02 0.03 -0.01 -0.04 1.89 1.84 3ms1G1 ILE 162 HG12 -0.10 -0.09 -0.11 -0.04 1.49 1.15 3ms1G1 ILE 162 HG13 -0.07 -0.06 -0.48 -0.04 1.21 0.55 3ms1G1 ILE 162 HG23 0.04 0.00 -0.07 -0.04 0.93 0.85 3ms1G1 ILE 162 HD13 -0.00 -0.01 0.09 -0.04 0.88 0.92 3ms1G1 TYR 163 H 0.18 0.68 0.25 -0.55 8.29 8.85 3ms1G1 TYR 163 HA 0.07 0.11 0.81 -0.75 4.56 4.80 3ms1G1 TYR 163 HB2 0.03 -0.05 -0.12 -0.04 3.06 2.88 3ms1G1 TYR 163 HB3 0.06 -0.08 -0.10 -0.04 2.98 2.83 3ms1G1 TYR 163 HD2 0.02 0.01 -0.20 -0.04 7.15 6.93 3ms1G1 TYR 163 HE2 -0.02 -0.07 -0.10 -0.04 6.85 6.62 3ms1G1 TYR 164 H 0.40 0.10 0.12 -0.55 8.29 8.37 3ms1G1 TYR 164 HA 0.05 0.29 0.60 -0.75 4.56 4.75 3ms1G1 TYR 164 HB2 0.05 -0.22 0.26 -0.04 3.06 3.12 3ms1G1 TYR 164 HB3 0.04 0.04 0.08 -0.04 2.98 3.09 3ms1G1 TYR 164 HD2 0.02 -0.01 0.06 -0.04 7.15 7.18 3ms1G1 TYR 164 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 3ms1G1 ALA 165 H 0.23 -0.51 0.20 -0.55 8.40 7.78 3ms1G1 ALA 165 HA 0.09 0.10 0.29 -0.75 4.34 4.05 3ms1G1 ALA 165 HB3 0.08 0.04 -0.04 -0.04 1.41 1.46 3ms1G1 GLY 166 H 0.15 -0.41 0.17 -0.55 8.43 7.79 3ms1G1 GLY 166 HA2 0.03 0.09 0.44 -0.51 4.01 4.06 3ms1G1 GLY 166 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 3ms1G1 GLU 167 H 0.02 0.03 0.12 -0.55 8.60 8.22 3ms1G1 GLU 167 HA -0.00 0.09 0.31 -0.75 4.29 3.94 3ms1G1 GLU 167 HB2 0.01 -0.01 0.00 -0.04 2.09 2.06 3ms1G1 GLU 167 HB3 0.00 0.08 0.09 -0.04 1.99 2.12 3ms1G1 GLU 167 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 3ms1G1 GLU 167 HG3 0.01 -0.10 0.12 -0.04 2.34 2.32 3ms1G1 PRO 168 HA -0.02 0.10 0.49 -0.51 4.44 4.50 3ms1G1 PRO 168 HB2 -0.02 -0.09 -0.06 -0.04 2.28 2.07 3ms1G1 PRO 168 HB3 -0.09 0.06 0.06 -0.04 2.02 2.01 3ms1G1 PRO 168 HG2 -0.01 0.03 0.03 -0.04 2.03 2.03 3ms1G1 PRO 168 HG3 -0.03 0.05 0.04 -0.04 2.03 2.04 3ms1G1 PRO 168 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 3ms1G1 PRO 168 HD3 -0.03 0.16 0.14 -0.04 3.65 3.88 3ms1G1 VAL 169 H 0.15 0.17 0.09 -0.55 8.24 8.10 3ms1G1 VAL 169 HA 0.03 0.10 0.38 -0.75 4.13 3.89 3ms1G1 VAL 169 HB 0.08 0.03 0.03 -0.04 2.12 2.21 3ms1G1 VAL 169 HG13 0.06 -0.01 -0.29 -0.04 0.97 0.69 3ms1G1 VAL 169 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.84 3ms1G1 ARG 170 H 0.02 -0.00 -0.41 -0.55 8.46 7.51 3ms1G1 ARG 170 HA 0.01 -0.01 0.00 -0.75 4.34 3.59 3ms1G1 ARG 170 HB2 -0.01 0.26 -0.15 -0.04 1.90 1.97 3ms1G1 ARG 170 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.70 3ms1G1 ARG 170 HG2 -0.00 -0.06 -0.13 -0.04 1.67 1.43 3ms1G1 ARG 170 HG3 0.00 0.17 -0.47 -0.04 1.67 1.33 3ms1G1 ARG 170 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.06 3ms1G1 ARG 170 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.06