============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 12 1.000 60.227 70.476 105.564 -99.200 -91.000 TYR 16 0.840 55.767 67.048 106.697 -99.200 -91.000 TYR 37 0.840 58.148 58.363 115.247 -99.200 -91.000 TYR 39 0.840 65.264 59.414 116.989 -99.200 -91.000 TYR 44 0.840 74.497 57.700 107.942 -99.200 -91.000 HIS 61 0.900 70.816 57.840 100.976 -99.200 -91.000 PHE 75 1.000 76.894 69.374 97.050 -99.200 -91.000 HIS 76 0.900 83.844 64.655 95.688 -99.200 -91.000 TYR 86 0.840 72.026 52.983 97.225 -99.200 -91.000 TYR 90 0.840 75.071 42.028 97.045 -99.200 -91.000 TYR 99 0.840 69.310 59.535 95.926 -99.200 -91.000 TYR 106 0.840 64.315 66.512 84.978 -99.200 -91.000 TRP 114 1.040 62.824 70.182 82.218 -99.200 -91.000 TRP6 114 1.020 63.312 71.560 84.064 -99.200 -91.000 TYR 125 0.840 70.759 69.605 95.792 -99.200 -91.000 HIS 134 0.900 73.226 57.928 85.977 -99.200 -91.000 TYR 139 0.840 76.092 49.165 94.566 -99.200 -91.000 PHE 152 1.000 60.965 63.131 96.899 -99.200 -91.000 HIS 154 0.900 61.822 73.781 93.004 -99.200 -91.000 TYR 156 0.840 54.126 73.533 99.725 -99.200 -91.000 PHE 158 1.000 53.571 72.707 111.793 -99.200 -91.000 TYR 162 0.840 65.868 77.491 102.236 -99.200 -91.000 PHE 166 1.000 56.737 85.466 100.551 -99.200 -91.000 PHE 171 1.000 57.252 76.739 94.810 -99.200 -91.000 TYR 173 0.840 51.599 69.683 102.835 -99.200 -91.000 TYR 183 0.840 50.261 55.745 97.189 -99.200 -91.000 PHE 194 1.000 59.573 55.221 89.042 -99.200 -91.000 TYR 205 0.840 50.601 88.649 91.390 -99.200 -91.000 PHE 215 1.000 49.107 81.058 106.550 -99.200 -91.000 HIS 219 0.900 67.002 80.766 84.362 -99.200 -91.000 TYR 222 0.840 56.545 73.880 83.716 -99.200 -91.000 PHE 233 1.000 52.720 61.059 94.627 -99.200 -91.000 TYR 237 0.840 47.112 67.610 101.759 -99.200 -91.000 PHE 239 1.000 51.811 77.134 97.623 -99.200 -91.000 HIS 247 0.900 45.742 80.335 109.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m2pB1 SER 0 HA -0.00 -0.04 0.19 -0.75 4.49 3.88 3m2pB1 SER 0 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 3m2pB1 SER 0 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.78 3m2pB1 LEU 1 H -0.00 0.09 0.11 -0.55 8.37 8.03 3m2pB1 LEU 1 HA -0.00 0.19 0.82 -0.75 4.35 4.60 3m2pB1 LEU 1 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.61 3m2pB1 LEU 1 HB3 -0.01 -0.01 -0.09 -0.04 1.64 1.49 3m2pB1 LEU 1 HG -0.01 -0.00 -0.05 -0.04 1.64 1.54 3m2pB1 LEU 1 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 3m2pB1 LEU 1 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.83 3m2pB1 LYS 2 H -0.00 0.20 0.22 -0.55 8.42 8.29 3m2pB1 LYS 2 HA -0.00 0.36 1.04 -0.75 4.32 4.96 3m2pB1 LYS 2 HB2 -0.00 0.07 0.29 -0.04 1.87 2.19 3m2pB1 LYS 2 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 3m2pB1 LYS 2 HG2 0.00 0.03 -0.06 -0.04 1.46 1.39 3m2pB1 LYS 2 HG3 0.00 0.03 -0.15 -0.04 1.46 1.30 3m2pB1 LYS 2 HD2 0.00 0.10 0.05 -0.04 1.69 1.80 3m2pB1 LYS 2 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 3m2pB1 LYS 2 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3m2pB1 LYS 2 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3m2pB1 ILE 3 H -0.01 0.68 0.12 -0.55 8.25 8.49 3m2pB1 ILE 3 HA 0.00 0.18 0.93 -0.75 4.18 4.54 3m2pB1 ILE 3 HB -0.02 -0.02 -0.03 -0.04 1.89 1.77 3m2pB1 ILE 3 HG12 -0.00 0.03 -0.28 -0.04 1.49 1.19 3m2pB1 ILE 3 HG13 -0.01 -0.04 -0.49 -0.04 1.21 0.63 3m2pB1 ILE 3 HG23 -0.00 -0.02 -0.33 -0.04 0.93 0.54 3m2pB1 ILE 3 HD13 -0.01 0.00 -0.17 -0.04 0.88 0.66 3m2pB1 ALA 4 H 0.01 0.38 0.29 -0.55 8.40 8.53 3m2pB1 ALA 4 HA -0.01 0.21 0.62 -0.75 4.34 4.40 3m2pB1 ALA 4 HB3 0.01 -0.01 0.12 -0.04 1.41 1.50 3m2pB1 VAL 5 H -0.02 0.73 0.36 -0.55 8.24 8.76 3m2pB1 VAL 5 HA 0.05 0.22 1.02 -0.75 4.13 4.66 3m2pB1 VAL 5 HB -0.06 -0.11 0.14 -0.04 2.12 2.06 3m2pB1 VAL 5 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 3m2pB1 VAL 5 HG23 -0.04 0.07 -0.19 -0.04 0.95 0.74 3m2pB1 THR 6 H 0.13 0.31 0.14 -0.55 8.28 8.31 3m2pB1 THR 6 HA 0.19 0.12 0.73 -0.75 4.39 4.67 3m2pB1 THR 6 HB 0.31 0.01 0.13 -0.04 4.32 4.72 3m2pB1 THR 6 HG23 0.19 0.06 0.00 -0.04 1.22 1.43 3m2pB1 GLY 7 H 0.16 0.25 0.26 -0.55 8.43 8.56 3m2pB1 GLY 7 HA2 0.08 -0.00 0.41 -0.51 4.01 3.98 3m2pB1 GLY 7 HA3 0.06 0.09 0.34 -0.51 4.01 3.99 3m2pB1 GLY 8 H 0.04 0.37 -0.20 -0.55 8.43 8.10 3m2pB1 GLY 8 HA2 -0.03 0.05 0.22 -0.51 4.01 3.74 3m2pB1 GLY 8 HA3 -0.07 0.12 0.26 -0.51 4.01 3.81 3m2pB1 THR 9 H 0.04 -0.18 -0.80 -0.55 8.28 6.80 3m2pB1 THR 9 HA 0.07 0.20 0.51 -0.75 4.39 4.41 3m2pB1 THR 9 HB 0.09 -0.15 0.05 -0.04 4.32 4.26 3m2pB1 THR 9 HG23 0.09 0.00 -0.20 -0.04 1.22 1.08 3m2pB1 GLY 10 H 0.06 0.15 -0.09 -0.55 8.43 8.00 3m2pB1 GLY 10 HA2 0.08 0.12 0.20 -0.51 4.01 3.90 3m2pB1 GLY 10 HA3 0.08 -0.05 0.35 -0.51 4.01 3.89 3m2pB1 PHE 11 H 0.22 0.10 0.13 -0.55 8.34 8.24 3m2pB1 PHE 11 HA 0.04 0.20 0.37 -0.75 4.62 4.48 3m2pB1 PHE 11 HB2 0.02 0.07 0.15 -0.04 3.15 3.36 3m2pB1 PHE 11 HB3 0.03 -0.16 0.19 -0.04 3.06 3.09 3m2pB1 PHE 11 HD2 0.05 0.06 -0.03 -0.04 7.28 7.32 3m2pB1 PHE 11 HE2 0.12 0.05 -0.32 -0.04 7.38 7.18 3m2pB1 PHE 11 HZ 0.13 -0.15 -0.46 -0.04 7.32 6.79 3m2pB1 LEU 12 H 0.08 0.11 0.02 -0.55 8.37 8.03 3m2pB1 LEU 12 HA -0.32 0.00 0.32 -0.75 4.35 3.60 3m2pB1 LEU 12 HB2 -0.08 -0.02 0.09 -0.04 1.64 1.60 3m2pB1 LEU 12 HB3 -0.08 0.07 -0.08 -0.04 1.64 1.51 3m2pB1 LEU 12 HG -0.37 -0.02 -0.01 -0.04 1.64 1.20 3m2pB1 LEU 12 HD13 -0.27 0.03 -0.11 -0.04 0.93 0.53 3m2pB1 LEU 12 HD23 -0.31 -0.01 -0.03 -0.04 0.89 0.49 3m2pB1 GLY 13 H -0.00 -0.00 -0.64 -0.55 8.43 7.24 3m2pB1 GLY 13 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.73 3m2pB1 GLY 13 HA3 -0.01 0.17 0.08 -0.51 4.01 3.74 3m2pB1 GLN 14 H -0.03 0.69 -0.10 -0.55 8.47 8.49 3m2pB1 GLN 14 HA -0.07 0.07 0.35 -0.75 4.36 3.96 3m2pB1 GLN 14 HB2 -0.11 0.08 0.14 -0.04 2.15 2.22 3m2pB1 GLN 14 HB3 -0.11 -0.06 0.01 -0.04 2.02 1.81 3m2pB1 GLN 14 HG2 0.04 -0.06 0.08 -0.04 2.40 2.41 3m2pB1 GLN 14 HG3 0.02 0.21 0.06 -0.04 2.39 2.64 3m2pB1 GLN 14 HE21 0.04 -0.05 0.03 -0.04 6.97 6.95 3m2pB1 GLN 14 HE22 0.06 -0.03 0.05 -0.04 7.69 7.74 3m2pB1 TYR 15 H -0.06 0.27 -0.30 -0.55 8.29 7.65 3m2pB1 TYR 15 HA -0.12 0.06 0.53 -0.75 4.56 4.27 3m2pB1 TYR 15 HB2 -0.32 0.11 0.10 -0.04 3.06 2.91 3m2pB1 TYR 15 HB3 -0.25 -0.03 -0.10 -0.04 2.98 2.56 3m2pB1 TYR 15 HD2 -0.45 0.05 -0.09 -0.04 7.15 6.62 3m2pB1 TYR 15 HE2 -0.27 -0.00 -0.03 -0.04 6.85 6.50 3m2pB1 VAL 16 H -0.04 0.67 0.03 -0.55 8.24 8.36 3m2pB1 VAL 16 HA -0.04 -0.06 0.39 -0.75 4.13 3.67 3m2pB1 VAL 16 HB -0.06 0.13 0.16 -0.04 2.12 2.32 3m2pB1 VAL 16 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 3m2pB1 VAL 16 HG23 -0.07 0.00 -0.03 -0.04 0.95 0.80 3m2pB1 VAL 17 H -0.11 0.87 -0.06 -0.55 8.24 8.39 3m2pB1 VAL 17 HA -0.18 -0.02 0.32 -0.75 4.13 3.49 3m2pB1 VAL 17 HB -0.23 0.12 0.11 -0.04 2.12 2.08 3m2pB1 VAL 17 HG13 -0.79 -0.02 -0.12 -0.04 0.97 0.01 3m2pB1 VAL 17 HG23 -0.18 0.01 0.02 -0.04 0.95 0.76 3m2pB1 GLU 18 H -0.11 0.39 -0.29 -0.55 8.60 8.04 3m2pB1 GLU 18 HA -0.08 0.08 0.54 -0.75 4.29 4.07 3m2pB1 GLU 18 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 3m2pB1 GLU 18 HB3 -0.00 0.09 0.14 -0.04 1.99 2.17 3m2pB1 GLU 18 HG2 -0.06 0.07 0.21 -0.04 2.34 2.52 3m2pB1 GLU 18 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 3m2pB1 SER 19 H -0.02 0.55 -0.05 -0.55 8.46 8.39 3m2pB1 SER 19 HA 0.02 -0.00 0.48 -0.75 4.49 4.23 3m2pB1 SER 19 HB2 -0.01 0.13 0.13 -0.04 3.95 4.16 3m2pB1 SER 19 HB3 0.03 -0.04 -0.08 -0.04 3.93 3.80 3m2pB1 ILE 20 H -0.05 0.59 -0.18 -0.55 8.25 8.06 3m2pB1 ILE 20 HA -0.02 -0.02 0.26 -0.75 4.18 3.65 3m2pB1 ILE 20 HB -0.09 0.16 0.08 -0.04 1.89 2.00 3m2pB1 ILE 20 HG12 -0.02 -0.03 -0.10 -0.04 1.49 1.30 3m2pB1 ILE 20 HG13 -0.03 -0.01 -0.04 -0.04 1.21 1.10 3m2pB1 ILE 20 HG23 -0.04 0.01 -0.44 -0.04 0.93 0.42 3m2pB1 ILE 20 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 3m2pB1 LYS 21 H -0.06 0.35 -0.21 -0.55 8.42 7.95 3m2pB1 LYS 21 HA 0.01 0.45 0.52 -0.75 4.32 4.55 3m2pB1 LYS 21 HB2 0.02 -0.01 0.17 -0.04 1.87 2.01 3m2pB1 LYS 21 HB3 0.05 0.04 0.20 -0.04 1.79 2.03 3m2pB1 LYS 21 HG2 0.07 -0.02 -0.13 -0.04 1.46 1.35 3m2pB1 LYS 21 HG3 0.12 0.03 0.08 -0.04 1.46 1.64 3m2pB1 LYS 21 HD2 0.13 -0.05 -0.00 -0.04 1.69 1.74 3m2pB1 LYS 21 HD3 0.47 -0.01 0.03 -0.04 1.68 2.13 3m2pB1 LYS 21 HE2 0.22 -0.02 0.06 -0.04 2.99 3.21 3m2pB1 LYS 21 HE3 0.10 0.06 -0.02 -0.04 2.99 3.08 3m2pB1 ASN 22 H 0.02 0.66 -0.03 -0.55 8.53 8.63 3m2pB1 ASN 22 HA 0.03 0.00 0.43 -0.75 4.76 4.47 3m2pB1 ASN 22 HB2 0.03 0.05 0.20 -0.04 2.88 3.12 3m2pB1 ASN 22 HB3 0.03 -0.09 0.06 -0.04 2.79 2.75 3m2pB1 ASN 22 HD21 0.04 -0.07 -0.05 -0.04 7.03 6.91 3m2pB1 ASN 22 HD22 0.04 -0.07 -0.06 -0.04 7.74 7.61 3m2pB1 ASP 23 H 0.01 0.63 -0.19 -0.55 8.40 8.30 3m2pB1 ASP 23 HA 0.01 -0.02 0.41 -0.75 4.63 4.28 3m2pB1 ASP 23 HB2 0.01 -0.04 0.04 -0.04 2.71 2.67 3m2pB1 ASP 23 HB3 -0.01 0.08 0.05 -0.04 2.70 2.79 3m2pB1 GLY 24 H 0.01 0.44 -0.74 -0.55 8.43 7.60 3m2pB1 GLY 24 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 3m2pB1 GLY 24 HA3 0.00 0.06 0.79 -0.51 4.01 4.35 3m2pB1 ASN 25 H -0.00 0.24 -0.06 -0.55 8.53 8.17 3m2pB1 ASN 25 HA 0.00 0.03 0.66 -0.75 4.76 4.70 3m2pB1 ASN 25 HB2 -0.01 0.10 0.01 -0.04 2.88 2.94 3m2pB1 ASN 25 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 3m2pB1 ASN 25 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.91 3m2pB1 ASN 25 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 3m2pB1 THR 26 H -0.00 0.69 0.26 -0.55 8.28 8.67 3m2pB1 THR 26 HA 0.02 0.20 0.95 -0.75 4.39 4.81 3m2pB1 THR 26 HB 0.01 0.03 0.17 -0.04 4.32 4.48 3m2pB1 THR 26 HG23 0.02 0.00 -0.07 -0.04 1.22 1.14 3m2pB1 PRO 27 HA -0.08 0.11 0.47 -0.51 4.44 4.43 3m2pB1 PRO 27 HB2 -0.25 -0.04 -0.02 -0.04 2.28 1.92 3m2pB1 PRO 27 HB3 -0.27 -0.04 0.12 -0.04 2.02 1.79 3m2pB1 PRO 27 HG2 -0.30 0.03 0.10 -0.04 2.03 1.82 3m2pB1 PRO 27 HG3 -0.16 0.03 0.06 -0.04 2.03 1.93 3m2pB1 PRO 27 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 3m2pB1 PRO 27 HD3 -0.01 0.43 0.07 -0.04 3.65 4.10 3m2pB1 ILE 28 H -0.08 0.24 0.09 -0.55 8.25 7.94 3m2pB1 ILE 28 HA -0.05 0.28 0.60 -0.75 4.18 4.26 3m2pB1 ILE 28 HB -0.02 -0.09 -0.16 -0.04 1.89 1.58 3m2pB1 ILE 28 HG12 0.00 0.03 0.03 -0.04 1.49 1.52 3m2pB1 ILE 28 HG13 -0.01 0.13 -0.76 -0.04 1.21 0.53 3m2pB1 ILE 28 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.65 3m2pB1 ILE 28 HD13 -0.00 -0.03 -0.17 -0.04 0.88 0.64 3m2pB1 ILE 29 H -0.22 0.37 0.07 -0.55 8.25 7.91 3m2pB1 ILE 29 HA -0.11 0.13 0.67 -0.75 4.18 4.12 3m2pB1 ILE 29 HB -0.74 0.03 0.03 -0.04 1.89 1.17 3m2pB1 ILE 29 HG12 -0.30 0.10 -0.24 -0.04 1.49 1.01 3m2pB1 ILE 29 HG13 -0.21 -0.04 -0.01 -0.04 1.21 0.91 3m2pB1 ILE 29 HG23 -0.12 -0.08 -0.37 -0.04 0.93 0.33 3m2pB1 ILE 29 HD13 -0.40 0.01 -0.12 -0.04 0.88 0.33 3m2pB1 LEU 30 H -0.00 0.35 0.26 -0.55 8.37 8.43 3m2pB1 LEU 30 HA -0.02 0.39 0.94 -0.75 4.35 4.90 3m2pB1 LEU 30 HB2 0.05 -0.09 0.05 -0.04 1.64 1.61 3m2pB1 LEU 30 HB3 -0.08 -0.10 0.01 -0.04 1.64 1.44 3m2pB1 LEU 30 HG -0.12 0.06 -0.00 -0.04 1.64 1.54 3m2pB1 LEU 30 HD13 -0.03 0.04 -0.16 -0.04 0.93 0.74 3m2pB1 LEU 30 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 3m2pB1 THR 31 H 0.02 0.56 0.34 -0.55 8.28 8.65 3m2pB1 THR 31 HA 0.20 -0.01 0.72 -0.75 4.39 4.54 3m2pB1 THR 31 HB 0.13 0.05 -0.15 -0.04 4.32 4.31 3m2pB1 THR 31 HG23 0.20 0.03 -0.30 -0.04 1.22 1.11 3m2pB1 ARG 32 H 0.16 0.13 0.21 -0.55 8.46 8.41 3m2pB1 ARG 32 HA 0.14 0.35 0.73 -0.75 4.34 4.81 3m2pB1 ARG 32 HB2 0.10 -0.01 0.11 -0.04 1.90 2.06 3m2pB1 ARG 32 HB3 0.10 0.03 0.14 -0.04 1.80 2.03 3m2pB1 ARG 32 HG2 0.33 0.07 -0.02 -0.04 1.67 2.01 3m2pB1 ARG 32 HG3 0.18 0.00 0.06 -0.04 1.67 1.87 3m2pB1 ARG 32 HD2 0.08 0.03 0.02 -0.04 3.22 3.31 3m2pB1 ARG 32 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 3m2pB1 SER 33 H 0.10 0.19 -0.07 -0.55 8.46 8.13 3m2pB1 SER 33 HA 0.04 0.14 0.56 -0.75 4.49 4.49 3m2pB1 SER 33 HB2 0.04 0.20 -0.22 -0.04 3.95 3.94 3m2pB1 SER 33 HB3 0.05 -0.02 -0.11 -0.04 3.93 3.81 3m2pB1 ILE 34 H 0.02 0.21 0.06 -0.55 8.25 7.98 3m2pB1 ILE 34 HA 0.01 0.25 0.88 -0.75 4.18 4.57 3m2pB1 ILE 34 HB -0.11 0.07 0.22 -0.04 1.89 2.03 3m2pB1 ILE 34 HG12 -0.01 -0.09 0.01 -0.04 1.49 1.36 3m2pB1 ILE 34 HG13 -0.04 0.04 -0.07 -0.04 1.21 1.10 3m2pB1 ILE 34 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 3m2pB1 ILE 34 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.82 3m2pB1 GLY 35 H 0.02 0.02 -0.24 -0.55 8.43 7.68 3m2pB1 GLY 35 HA2 -0.01 0.26 0.62 -0.51 4.01 4.37 3m2pB1 GLY 35 HA3 0.00 0.03 0.15 -0.51 4.01 3.68 3m2pB1 TYR 42 HA 0.04 -0.01 0.17 -0.75 4.56 4.01 3m2pB1 TYR 42 HB2 -0.00 -0.07 -0.14 -0.04 3.06 2.81 3m2pB1 TYR 42 HB3 -0.05 0.00 -0.10 -0.04 2.98 2.79 3m2pB1 TYR 42 HD2 0.02 0.01 0.00 -0.04 7.15 7.14 3m2pB1 TYR 42 HE2 0.01 0.02 0.00 -0.04 6.85 6.84 3m2pB1 GLU 43 H 0.14 0.21 0.05 -0.55 8.60 8.46 3m2pB1 GLU 43 HA 0.17 0.07 0.68 -0.75 4.29 4.46 3m2pB1 GLU 43 HB2 0.07 -0.00 0.08 -0.04 2.09 2.20 3m2pB1 GLU 43 HB3 0.05 0.08 0.17 -0.04 1.99 2.25 3m2pB1 GLU 43 HG2 0.05 -0.01 -0.40 -0.04 2.34 1.94 3m2pB1 GLU 43 HG3 0.07 -0.00 -0.01 -0.04 2.34 2.35 3m2pB1 TYR 44 H 0.36 0.16 0.22 -0.55 8.29 8.47 3m2pB1 TYR 44 HA 0.04 0.22 0.79 -0.75 4.56 4.85 3m2pB1 TYR 44 HB2 0.03 -0.02 0.10 -0.04 3.06 3.13 3m2pB1 TYR 44 HB3 0.03 -0.09 -0.07 -0.04 2.98 2.80 3m2pB1 TYR 44 HD2 0.05 0.08 -0.12 -0.04 7.15 7.12 3m2pB1 TYR 44 HE2 0.08 0.04 -0.21 -0.04 6.85 6.72 3m2pB1 ARG 45 H 0.05 0.65 0.21 -0.55 8.46 8.82 3m2pB1 ARG 45 HA 0.05 0.10 0.60 -0.75 4.34 4.34 3m2pB1 ARG 45 HB2 -0.02 -0.06 0.03 -0.04 1.90 1.81 3m2pB1 ARG 45 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.72 3m2pB1 ARG 45 HG2 0.03 0.13 -0.12 -0.04 1.67 1.66 3m2pB1 ARG 45 HG3 0.01 0.00 -0.52 -0.04 1.67 1.12 3m2pB1 ARG 45 HD2 -0.01 0.06 -0.06 -0.04 3.22 3.16 3m2pB1 ARG 45 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.08 3m2pB1 VAL 46 H 0.03 0.15 0.02 -0.55 8.24 7.90 3m2pB1 VAL 46 HA 0.02 0.24 0.66 -0.75 4.13 4.30 3m2pB1 VAL 46 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 3m2pB1 VAL 46 HG13 0.02 -0.03 -0.29 -0.04 0.97 0.63 3m2pB1 VAL 46 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 3m2pB1 SER 47 H -0.10 0.61 0.39 -0.55 8.46 8.82 3m2pB1 SER 47 HA -0.11 0.16 0.78 -0.75 4.49 4.58 3m2pB1 SER 47 HB2 -0.28 0.17 -0.08 -0.04 3.95 3.72 3m2pB1 SER 47 HB3 -0.73 0.02 0.04 -0.04 3.93 3.22 3m2pB1 ASP 48 H -0.05 0.14 0.13 -0.55 8.40 8.07 3m2pB1 ASP 48 HA 0.10 0.29 0.91 -0.75 4.63 5.17 3m2pB1 ASP 48 HB2 0.05 0.05 0.18 -0.04 2.71 2.94 3m2pB1 ASP 48 HB3 0.03 0.09 0.08 -0.04 2.70 2.86 3m2pB1 TYR 49 H -0.20 0.02 -0.22 -0.55 8.29 7.33 3m2pB1 TYR 49 HA -0.01 0.06 0.23 -0.75 4.56 4.08 3m2pB1 TYR 49 HB2 0.00 0.14 -0.10 -0.04 3.06 3.07 3m2pB1 TYR 49 HB3 -0.02 0.02 0.16 -0.04 2.98 3.11 3m2pB1 TYR 49 HD2 -0.01 0.06 -0.24 -0.04 7.15 6.92 3m2pB1 TYR 49 HE2 0.03 -0.02 -0.13 -0.04 6.85 6.68 3m2pB1 THR 50 H 0.03 -0.08 -0.38 -0.55 8.28 7.31 3m2pB1 THR 50 HA 0.04 0.25 0.78 -0.75 4.39 4.71 3m2pB1 THR 50 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 3m2pB1 THR 50 HG23 0.03 0.05 -0.02 -0.04 1.22 1.24 3m2pB1 LEU 51 H 0.02 0.20 0.09 -0.55 8.37 8.13 3m2pB1 LEU 51 HA 0.01 0.13 0.26 -0.75 4.35 4.01 3m2pB1 LEU 51 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 3m2pB1 LEU 51 HB3 0.02 -0.07 0.12 -0.04 1.64 1.67 3m2pB1 LEU 51 HG 0.03 0.03 -0.39 -0.04 1.64 1.27 3m2pB1 LEU 51 HD13 0.04 0.02 -0.06 -0.04 0.93 0.88 3m2pB1 LEU 51 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 3m2pB1 GLU 52 H 0.01 0.05 -0.14 -0.55 8.60 7.98 3m2pB1 GLU 52 HA 0.01 0.15 0.31 -0.75 4.29 4.00 3m2pB1 GLU 52 HB2 0.01 -0.10 0.02 -0.04 2.09 1.98 3m2pB1 GLU 52 HB3 0.01 0.09 -0.00 -0.04 1.99 2.05 3m2pB1 GLU 52 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 3m2pB1 GLU 52 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 3m2pB1 ASP 53 H -0.00 -0.04 -0.34 -0.55 8.40 7.46 3m2pB1 ASP 53 HA -0.02 0.11 0.41 -0.75 4.63 4.38 3m2pB1 ASP 53 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.71 3m2pB1 ASP 53 HB3 -0.05 -0.05 0.14 -0.04 2.70 2.70 3m2pB1 LEU 54 H -0.03 0.56 -0.07 -0.55 8.37 8.29 3m2pB1 LEU 54 HA -0.07 -0.05 0.21 -0.75 4.35 3.69 3m2pB1 LEU 54 HB2 -0.01 0.10 -0.06 -0.04 1.64 1.63 3m2pB1 LEU 54 HB3 -0.02 0.06 -0.11 -0.04 1.64 1.53 3m2pB1 LEU 54 HG -0.06 -0.17 -0.05 -0.04 1.64 1.32 3m2pB1 LEU 54 HD13 0.11 0.00 -0.16 -0.04 0.93 0.83 3m2pB1 LEU 54 HD23 -0.21 -0.00 -0.05 -0.04 0.89 0.59 3m2pB1 ILE 55 H -0.00 0.45 -0.47 -0.55 8.25 7.68 3m2pB1 ILE 55 HA 0.01 0.09 0.39 -0.75 4.18 3.91 3m2pB1 ILE 55 HB 0.01 0.10 0.11 -0.04 1.89 2.07 3m2pB1 ILE 55 HG12 0.04 0.02 0.04 -0.04 1.49 1.54 3m2pB1 ILE 55 HG13 0.02 0.20 -0.01 -0.04 1.21 1.38 3m2pB1 ILE 55 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 3m2pB1 ILE 55 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.76 3m2pB1 ASN 56 H -0.01 0.41 -0.01 -0.55 8.53 8.38 3m2pB1 ASN 56 HA -0.00 0.09 0.60 -0.75 4.76 4.69 3m2pB1 ASN 56 HB2 -0.01 0.01 0.24 -0.04 2.88 3.08 3m2pB1 ASN 56 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 3m2pB1 ASN 56 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 3m2pB1 ASN 56 HD22 -0.00 0.05 0.02 -0.04 7.74 7.77 3m2pB1 GLN 57 H -0.03 0.43 0.01 -0.55 8.47 8.34 3m2pB1 GLN 57 HA -0.02 0.02 0.27 -0.75 4.36 3.87 3m2pB1 GLN 57 HB2 -0.07 0.02 -0.10 -0.04 2.15 1.96 3m2pB1 GLN 57 HB3 -0.05 -0.01 0.01 -0.04 2.02 1.92 3m2pB1 GLN 57 HG2 -0.06 0.06 -0.15 -0.04 2.40 2.22 3m2pB1 GLN 57 HG3 -0.10 -0.12 -0.13 -0.04 2.39 2.00 3m2pB1 GLN 57 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 3m2pB1 GLN 57 HE22 -0.03 -0.13 0.02 -0.04 7.69 7.50 3m2pB1 LEU 58 H -0.01 0.20 -1.17 -0.55 8.37 6.85 3m2pB1 LEU 58 HA -0.01 0.13 0.96 -0.75 4.35 4.68 3m2pB1 LEU 58 HB2 0.00 0.20 -0.00 -0.04 1.64 1.80 3m2pB1 LEU 58 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 3m2pB1 LEU 58 HG -0.02 0.03 -0.13 -0.04 1.64 1.48 3m2pB1 LEU 58 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 3m2pB1 LEU 58 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.74 3m2pB1 ASN 59 H -0.00 0.49 0.01 -0.55 8.53 8.48 3m2pB1 ASN 59 HA -0.00 0.22 0.39 -0.75 4.76 4.62 3m2pB1 ASN 59 HB2 -0.00 -0.02 0.21 -0.04 2.88 3.03 3m2pB1 ASN 59 HB3 -0.00 0.17 0.17 -0.04 2.79 3.08 3m2pB1 ASN 59 HD21 -0.00 -0.10 0.05 -0.04 7.03 6.94 3m2pB1 ASN 59 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.76 3m2pB1 ASP 60 H -0.00 0.06 -0.51 -0.55 8.40 7.41 3m2pB1 ASP 60 HA -0.00 0.20 0.65 -0.75 4.63 4.72 3m2pB1 ASP 60 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 3m2pB1 ASP 60 HB3 -0.00 -0.03 -0.08 -0.04 2.70 2.55 3m2pB1 VAL 61 H -0.00 0.45 0.07 -0.55 8.24 8.21 3m2pB1 VAL 61 HA 0.00 0.08 0.64 -0.75 4.13 4.09 3m2pB1 VAL 61 HB 0.00 0.19 0.18 -0.04 2.12 2.45 3m2pB1 VAL 61 HG13 0.01 -0.02 0.06 -0.04 0.97 0.97 3m2pB1 VAL 61 HG23 -0.00 -0.06 -0.04 -0.04 0.95 0.81 3m2pB1 ASP 62 H 0.00 0.72 0.50 -0.55 8.40 9.08 3m2pB1 ASP 62 HA -0.00 0.25 0.96 -0.75 4.63 5.08 3m2pB1 ASP 62 HB2 -0.00 -0.06 0.12 -0.04 2.71 2.73 3m2pB1 ASP 62 HB3 -0.00 0.00 0.16 -0.04 2.70 2.81 3m2pB1 ALA 63 H 0.01 0.27 0.37 -0.55 8.40 8.50 3m2pB1 ALA 63 HA 0.02 0.23 0.62 -0.75 4.34 4.45 3m2pB1 ALA 63 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 3m2pB1 VAL 64 H 0.04 0.50 0.28 -0.55 8.24 8.51 3m2pB1 VAL 64 HA 0.05 0.32 1.04 -0.75 4.13 4.78 3m2pB1 VAL 64 HB 0.09 -0.00 0.02 -0.04 2.12 2.19 3m2pB1 VAL 64 HG13 0.11 -0.05 -0.26 -0.04 0.97 0.73 3m2pB1 VAL 64 HG23 0.05 0.00 -0.27 -0.04 0.95 0.69 3m2pB1 VAL 65 H 0.06 0.68 0.26 -0.55 8.24 8.69 3m2pB1 VAL 65 HA 0.10 0.21 1.02 -0.75 4.13 4.72 3m2pB1 VAL 65 HB 0.04 -0.06 0.21 -0.04 2.12 2.27 3m2pB1 VAL 65 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.82 3m2pB1 VAL 65 HG23 0.03 0.03 -0.14 -0.04 0.95 0.83 3m2pB1 HIS 66 H 0.27 0.70 0.15 -0.55 8.41 8.98 3m2pB1 HIS 66 HA 0.11 -0.09 0.62 -0.75 4.63 4.52 3m2pB1 HIS 66 HB2 0.18 0.03 -0.01 -0.04 3.26 3.42 3m2pB1 HIS 66 HB3 0.31 0.05 0.17 -0.04 3.20 3.69 3m2pB1 HIS 66 HD2 -0.03 0.01 -0.03 -0.04 6.97 6.87 3m2pB1 HIS 66 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.63 3m2pB1 LEU 67 H 0.14 0.36 0.27 -0.55 8.37 8.59 3m2pB1 LEU 67 HA -0.08 0.16 0.82 -0.75 4.35 4.49 3m2pB1 LEU 67 HB2 0.03 0.29 0.04 -0.04 1.64 1.96 3m2pB1 LEU 67 HB3 0.01 -0.13 0.02 -0.04 1.64 1.49 3m2pB1 LEU 67 HG 0.05 0.05 -0.35 -0.04 1.64 1.35 3m2pB1 LEU 67 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 3m2pB1 LEU 67 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 3m2pB1 ALA 68 H 0.16 -0.02 -0.20 -0.55 8.40 7.79 3m2pB1 ALA 68 HA 0.03 -0.05 0.37 -0.75 4.34 3.94 3m2pB1 ALA 68 HB3 0.04 -0.03 0.01 -0.04 1.41 1.40 3m2pB1 ALA 69 H 0.02 0.19 0.30 -0.55 8.40 8.36 3m2pB1 ALA 69 HA 0.05 0.07 0.67 -0.75 4.34 4.38 3m2pB1 ALA 69 HB3 0.06 0.05 -0.09 -0.04 1.41 1.39 3m2pB1 THR 70 H 0.18 0.24 0.19 -0.55 8.28 8.34 3m2pB1 THR 70 HA 0.08 0.17 1.01 -0.75 4.39 4.90 3m2pB1 THR 70 HB 0.10 -0.02 0.13 -0.04 4.32 4.49 3m2pB1 THR 70 HG23 -0.07 0.00 -0.12 -0.04 1.22 1.00 3m2pB1 ARG 71 H 0.07 0.11 0.17 -0.55 8.46 8.26 3m2pB1 ARG 71 HA 0.14 0.14 0.46 -0.75 4.34 4.32 3m2pB1 ARG 71 HB2 0.04 -0.09 0.11 -0.04 1.90 1.93 3m2pB1 ARG 71 HB3 0.03 0.11 -0.00 -0.04 1.80 1.91 3m2pB1 ARG 71 HG2 0.05 0.02 -0.01 -0.04 1.67 1.69 3m2pB1 ARG 71 HG3 0.06 -0.03 0.05 -0.04 1.67 1.71 3m2pB1 ARG 71 HD2 0.09 0.02 0.00 -0.04 3.22 3.30 3m2pB1 ARG 71 HD3 0.07 -0.00 0.01 -0.04 3.22 3.25 3m2pB1 GLY 72 H -0.03 -0.03 0.00 -0.55 8.43 7.82 3m2pB1 GLY 72 HA2 -0.24 -0.08 0.40 -0.51 4.01 3.57 3m2pB1 GLY 72 HA3 -0.33 0.13 0.42 -0.51 4.01 3.71 3m2pB1 SER 73 H -0.09 -0.02 0.21 -0.55 8.46 8.01 3m2pB1 SER 73 HA 0.00 0.33 0.90 -0.75 4.49 4.97 3m2pB1 SER 73 HB2 -0.01 0.08 0.04 -0.04 3.95 4.02 3m2pB1 SER 73 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 3m2pB1 GLN 74 H -0.06 -0.10 0.17 -0.55 8.47 7.93 3m2pB1 GLN 74 HA -0.01 0.26 0.45 -0.75 4.36 4.31 3m2pB1 GLN 74 HB2 -0.05 -0.14 0.12 -0.04 2.15 2.04 3m2pB1 GLN 74 HB3 -0.02 0.09 0.06 -0.04 2.02 2.10 3m2pB1 GLN 74 HG2 -0.04 -0.09 0.03 -0.04 2.40 2.26 3m2pB1 GLN 74 HG3 -0.04 0.01 0.04 -0.04 2.39 2.36 3m2pB1 GLN 74 HE21 -0.01 0.05 0.01 -0.04 6.97 6.97 3m2pB1 GLN 74 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 3m2pB1 GLY 75 H 0.04 0.06 -0.24 -0.55 8.43 7.74 3m2pB1 GLY 75 HA2 0.12 0.04 0.25 -0.51 4.01 3.92 3m2pB1 GLY 75 HA3 0.05 0.19 0.60 -0.51 4.01 4.34 3m2pB1 LYS 76 H 0.00 -0.02 -0.08 -0.55 8.42 7.77 3m2pB1 LYS 76 HA 0.02 0.28 0.85 -0.75 4.32 4.72 3m2pB1 LYS 76 HB2 -0.07 -0.14 0.09 -0.04 1.87 1.71 3m2pB1 LYS 76 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.75 3m2pB1 LYS 76 HG2 -0.01 0.15 -0.50 -0.04 1.46 1.07 3m2pB1 LYS 76 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.32 3m2pB1 LYS 76 HD2 -0.01 0.06 -0.03 -0.04 1.69 1.67 3m2pB1 LYS 76 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 3m2pB1 LYS 76 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 3m2pB1 LYS 76 HE3 0.01 0.03 0.06 -0.04 2.99 3.05 3m2pB1 ILE 77 H 0.02 0.29 0.10 -0.55 8.25 8.11 3m2pB1 ILE 77 HA 0.19 0.12 0.30 -0.75 4.18 4.03 3m2pB1 ILE 77 HB 0.05 0.08 0.07 -0.04 1.89 2.04 3m2pB1 ILE 77 HG12 0.11 0.07 -0.05 -0.04 1.49 1.58 3m2pB1 ILE 77 HG13 0.09 -0.05 0.01 -0.04 1.21 1.22 3m2pB1 ILE 77 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.76 3m2pB1 ILE 77 HD13 0.05 0.01 -0.10 -0.04 0.88 0.81 3m2pB1 SER 78 H -0.14 0.07 -0.39 -0.55 8.46 7.46 3m2pB1 SER 78 HA -0.96 0.12 0.41 -0.75 4.49 3.30 3m2pB1 SER 78 HB2 -0.08 0.06 0.02 -0.04 3.95 3.91 3m2pB1 SER 78 HB3 -0.09 0.06 0.05 -0.04 3.93 3.91 3m2pB1 GLU 79 H -0.22 0.31 -0.23 -0.55 8.60 7.91 3m2pB1 GLU 79 HA -0.21 0.08 0.32 -0.75 4.29 3.73 3m2pB1 GLU 79 HB2 -0.84 0.15 0.06 -0.04 2.09 1.42 3m2pB1 GLU 79 HB3 -0.47 -0.04 0.14 -0.04 1.99 1.57 3m2pB1 GLU 79 HG2 -0.17 0.08 0.10 -0.04 2.34 2.30 3m2pB1 GLU 79 HG3 -0.18 -0.01 0.12 -0.04 2.34 2.22 3m2pB1 PHE 80 H -0.12 0.28 -0.73 -0.55 8.34 7.23 3m2pB1 PHE 80 HA 0.01 0.14 0.80 -0.75 4.62 4.81 3m2pB1 PHE 80 HB2 -0.03 0.13 0.02 -0.04 3.15 3.23 3m2pB1 PHE 80 HB3 0.01 -0.01 0.06 -0.04 3.06 3.08 3m2pB1 PHE 80 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.21 3m2pB1 PHE 80 HE2 0.12 0.10 -0.17 -0.04 7.38 7.39 3m2pB1 PHE 80 HZ 0.11 0.20 0.06 -0.04 7.32 7.65 3m2pB1 HIS 81 H -0.05 0.39 -0.06 -0.55 8.41 8.14 3m2pB1 HIS 81 HA 0.06 0.06 0.33 -0.75 4.63 4.32 3m2pB1 HIS 81 HB2 0.02 0.12 0.14 -0.04 3.26 3.50 3m2pB1 HIS 81 HB3 0.02 -0.01 0.04 -0.04 3.20 3.20 3m2pB1 HIS 81 HD2 0.02 0.01 0.03 -0.04 6.97 6.98 3m2pB1 HIS 81 HE1 0.04 -0.01 -0.10 -0.04 7.75 7.64 3m2pB1 ASP 82 H 0.08 0.17 -0.46 -0.55 8.40 7.64 3m2pB1 ASP 82 HA 0.04 0.08 0.46 -0.75 4.63 4.46 3m2pB1 ASP 82 HB2 0.02 0.04 0.05 -0.04 2.71 2.79 3m2pB1 ASP 82 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 3m2pB1 ASN 83 H 0.09 0.19 -0.08 -0.55 8.53 8.18 3m2pB1 ASN 83 HA 0.03 0.04 0.37 -0.75 4.76 4.45 3m2pB1 ASN 83 HB2 0.15 0.20 0.15 -0.04 2.88 3.33 3m2pB1 ASN 83 HB3 0.10 0.07 0.04 -0.04 2.79 2.96 3m2pB1 ASN 83 HD21 0.05 -0.06 -0.16 -0.04 7.03 6.82 3m2pB1 ASN 83 HD22 0.03 0.08 -0.04 -0.04 7.74 7.77 3m2pB1 GLU 84 H 0.08 0.22 -0.63 -0.55 8.60 7.73 3m2pB1 GLU 84 HA -0.02 0.08 0.39 -0.75 4.29 3.99 3m2pB1 GLU 84 HB2 0.05 0.12 0.14 -0.04 2.09 2.36 3m2pB1 GLU 84 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 3m2pB1 GLU 84 HG2 0.03 0.03 -0.05 -0.04 2.34 2.31 3m2pB1 GLU 84 HG3 0.12 0.15 -0.06 -0.04 2.34 2.52 3m2pB1 ILE 85 H 0.01 0.49 0.10 -0.55 8.25 8.30 3m2pB1 ILE 85 HA -0.03 0.02 0.49 -0.75 4.18 3.90 3m2pB1 ILE 85 HB 0.00 0.06 0.20 -0.04 1.89 2.11 3m2pB1 ILE 85 HG12 -0.02 -0.03 0.07 -0.04 1.49 1.47 3m2pB1 ILE 85 HG13 0.00 0.23 0.18 -0.04 1.21 1.59 3m2pB1 ILE 85 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3m2pB1 ILE 85 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 3m2pB1 LEU 86 H -0.03 0.68 -0.07 -0.55 8.37 8.40 3m2pB1 LEU 86 HA -0.03 0.05 0.42 -0.75 4.35 4.03 3m2pB1 LEU 86 HB2 -0.08 -0.00 0.05 -0.04 1.64 1.57 3m2pB1 LEU 86 HB3 -0.06 0.12 0.06 -0.04 1.64 1.73 3m2pB1 LEU 86 HG -0.18 -0.04 -0.00 -0.04 1.64 1.38 3m2pB1 LEU 86 HD13 -0.46 -0.02 -0.12 -0.04 0.93 0.28 3m2pB1 LEU 86 HD23 -0.13 0.00 -0.30 -0.04 0.89 0.42 3m2pB1 THR 87 H -0.11 0.40 -0.40 -0.55 8.28 7.61 3m2pB1 THR 87 HA -0.59 -0.01 0.35 -0.75 4.39 3.39 3m2pB1 THR 87 HB -0.18 0.07 0.23 -0.04 4.32 4.40 3m2pB1 THR 87 HG23 -0.60 -0.02 -0.11 -0.04 1.22 0.46 3m2pB1 GLN 88 H -0.19 0.58 0.01 -0.55 8.47 8.32 3m2pB1 GLN 88 HA -0.32 0.04 0.40 -0.75 4.36 3.73 3m2pB1 GLN 88 HB2 -0.07 0.03 0.13 -0.04 2.15 2.19 3m2pB1 GLN 88 HB3 -0.06 0.01 0.16 -0.04 2.02 2.09 3m2pB1 GLN 88 HG2 0.04 -0.03 -0.16 -0.04 2.40 2.21 3m2pB1 GLN 88 HG3 0.04 0.02 0.02 -0.04 2.39 2.42 3m2pB1 GLN 88 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 3m2pB1 GLN 88 HE22 0.23 0.03 -0.03 -0.04 7.69 7.87 3m2pB1 ASN 89 H -0.10 0.70 -0.04 -0.55 8.53 8.55 3m2pB1 ASN 89 HA -0.02 -0.05 0.43 -0.75 4.76 4.36 3m2pB1 ASN 89 HB2 -0.04 0.19 0.14 -0.04 2.88 3.13 3m2pB1 ASN 89 HB3 -0.00 -0.10 -0.16 -0.04 2.79 2.48 3m2pB1 ASN 89 HD21 0.01 -0.09 0.01 -0.04 7.03 6.91 3m2pB1 ASN 89 HD22 0.02 0.24 0.02 -0.04 7.74 7.97 3m2pB1 LEU 90 H -0.20 0.70 -0.15 -0.55 8.37 8.19 3m2pB1 LEU 90 HA -0.05 -0.06 0.26 -0.75 4.35 3.75 3m2pB1 LEU 90 HB2 -0.19 -0.07 0.07 -0.04 1.64 1.41 3m2pB1 LEU 90 HB3 -0.53 0.16 0.13 -0.04 1.64 1.36 3m2pB1 LEU 90 HG -0.01 0.06 -0.38 -0.04 1.64 1.27 3m2pB1 LEU 90 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 3m2pB1 LEU 90 HD23 -0.33 -0.02 -0.10 -0.04 0.89 0.40 3m2pB1 TYR 91 H -0.32 0.51 -0.32 -0.55 8.29 7.61 3m2pB1 TYR 91 HA -0.11 0.07 0.53 -0.75 4.56 4.29 3m2pB1 TYR 91 HB2 -0.75 0.06 0.09 -0.04 3.06 2.42 3m2pB1 TYR 91 HB3 -0.52 -0.02 -0.00 -0.04 2.98 2.40 3m2pB1 TYR 91 HD2 -0.31 -0.01 -0.26 -0.04 7.15 6.53 3m2pB1 TYR 91 HE2 -0.13 -0.05 -0.14 -0.04 6.85 6.49 3m2pB1 ASP 92 H -0.03 0.63 0.03 -0.55 8.40 8.49 3m2pB1 ASP 92 HA 0.24 0.04 0.53 -0.75 4.63 4.69 3m2pB1 ASP 92 HB2 0.05 0.09 0.23 -0.04 2.71 3.03 3m2pB1 ASP 92 HB3 0.09 -0.07 -0.03 -0.04 2.70 2.65 3m2pB1 ALA 93 H 0.05 0.72 -0.10 -0.55 8.40 8.52 3m2pB1 ALA 93 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 3m2pB1 ALA 93 HB3 0.02 0.04 -0.16 -0.04 1.41 1.27 3m2pB1 CYS 94 H 0.09 0.56 -0.14 -0.55 8.50 8.46 3m2pB1 CYS 94 HA 0.05 0.03 0.37 -0.75 4.58 4.28 3m2pB1 CYS 94 HB2 0.13 0.02 0.14 -0.04 2.97 3.22 3m2pB1 CYS 94 HB3 0.08 0.18 -0.09 -0.04 2.97 3.10 3m2pB1 TYR 95 H 0.24 0.37 -0.41 -0.55 8.29 7.94 3m2pB1 TYR 95 HA 0.05 0.13 0.49 -0.75 4.56 4.48 3m2pB1 TYR 95 HB2 0.15 0.03 0.15 -0.04 3.06 3.35 3m2pB1 TYR 95 HB3 0.11 0.08 0.21 -0.04 2.98 3.34 3m2pB1 TYR 95 HD2 0.05 0.08 -0.02 -0.04 7.15 7.22 3m2pB1 TYR 95 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 3m2pB1 GLU 96 H 0.16 0.43 -0.11 -0.55 8.60 8.54 3m2pB1 GLU 96 HA -0.00 -0.03 0.39 -0.75 4.29 3.89 3m2pB1 GLU 96 HB2 0.06 0.23 0.19 -0.04 2.09 2.53 3m2pB1 GLU 96 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 3m2pB1 GLU 96 HG2 0.14 0.14 0.05 -0.04 2.34 2.62 3m2pB1 GLU 96 HG3 0.06 -0.12 -0.00 -0.04 2.34 2.24 3m2pB1 ASN 97 H 0.00 0.29 -0.52 -0.55 8.53 7.76 3m2pB1 ASN 97 HA -0.03 0.12 0.77 -0.75 4.76 4.87 3m2pB1 ASN 97 HB2 0.01 0.02 0.01 -0.04 2.88 2.88 3m2pB1 ASN 97 HB3 -0.01 0.05 0.12 -0.04 2.79 2.92 3m2pB1 ASN 97 HD21 0.01 0.29 0.03 -0.04 7.03 7.31 3m2pB1 ASN 97 HD22 0.01 0.01 -0.14 -0.04 7.74 7.58 3m2pB1 ASN 98 H -0.11 0.39 -0.39 -0.55 8.53 7.87 3m2pB1 ASN 98 HA -0.11 0.07 0.32 -0.75 4.76 4.28 3m2pB1 ASN 98 HB2 -0.09 -0.05 -0.06 -0.04 2.88 2.63 3m2pB1 ASN 98 HB3 -0.05 0.07 0.04 -0.04 2.79 2.81 3m2pB1 ASN 98 HD21 -0.04 -0.05 0.04 -0.04 7.03 6.94 3m2pB1 ASN 98 HD22 -0.04 -0.03 0.04 -0.04 7.74 7.67 3m2pB1 ILE 99 H -0.00 0.60 -0.16 -0.55 8.25 8.14 3m2pB1 ILE 99 HA 0.00 0.16 0.86 -0.75 4.18 4.44 3m2pB1 ILE 99 HB 0.03 -0.15 0.01 -0.04 1.89 1.74 3m2pB1 ILE 99 HG12 0.00 0.26 -0.10 -0.04 1.49 1.61 3m2pB1 ILE 99 HG13 0.01 -0.07 -0.12 -0.04 1.21 0.99 3m2pB1 ILE 99 HG23 0.02 -0.00 -0.27 -0.04 0.93 0.64 3m2pB1 ILE 99 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.73 3m2pB1 SER 100 H 0.00 0.07 0.21 -0.55 8.46 8.20 3m2pB1 SER 100 HA 0.01 0.14 0.98 -0.75 4.49 4.87 3m2pB1 SER 100 HB2 0.02 0.05 0.15 -0.04 3.95 4.13 3m2pB1 SER 100 HB3 0.01 0.05 -0.16 -0.04 3.93 3.79 3m2pB1 ASN 101 H 0.00 0.05 0.24 -0.55 8.53 8.28 3m2pB1 ASN 101 HA 0.00 0.30 0.79 -0.75 4.76 5.10 3m2pB1 ASN 101 HB2 0.00 0.06 0.26 -0.04 2.88 3.16 3m2pB1 ASN 101 HB3 0.00 -0.02 0.33 -0.04 2.79 3.05 3m2pB1 ASN 101 HD21 -0.01 0.18 0.13 -0.04 7.03 7.29 3m2pB1 ASN 101 HD22 -0.01 -0.08 0.06 -0.04 7.74 7.68 3m2pB1 ILE 102 H 0.00 0.64 0.28 -0.55 8.25 8.61 3m2pB1 ILE 102 HA 0.05 0.17 1.04 -0.75 4.18 4.68 3m2pB1 ILE 102 HB -0.07 -0.08 -0.09 -0.04 1.89 1.62 3m2pB1 ILE 102 HG12 0.03 0.04 -0.48 -0.04 1.49 1.03 3m2pB1 ILE 102 HG13 -0.02 0.09 -0.95 -0.04 1.21 0.29 3m2pB1 ILE 102 HG23 0.12 -0.03 -0.17 -0.04 0.93 0.81 3m2pB1 ILE 102 HD13 -0.09 0.00 -0.22 -0.04 0.88 0.54 3m2pB1 VAL 103 H 0.10 0.65 0.40 -0.55 8.24 8.83 3m2pB1 VAL 103 HA 0.07 0.30 1.12 -0.75 4.13 4.86 3m2pB1 VAL 103 HB 0.06 -0.06 0.17 -0.04 2.12 2.24 3m2pB1 VAL 103 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3m2pB1 VAL 103 HG23 0.01 0.04 -0.17 -0.04 0.95 0.79 3m2pB1 TYR 104 H 0.15 0.61 0.26 -0.55 8.29 8.76 3m2pB1 TYR 104 HA 0.08 0.21 0.99 -0.75 4.56 5.08 3m2pB1 TYR 104 HB2 0.16 0.02 -0.13 -0.04 3.06 3.07 3m2pB1 TYR 104 HB3 0.02 -0.08 0.01 -0.04 2.98 2.89 3m2pB1 TYR 104 HD2 -0.04 -0.01 -0.06 -0.04 7.15 6.99 3m2pB1 TYR 104 HE2 -0.21 0.01 -0.10 -0.04 6.85 6.51 3m2pB1 ALA 105 H -0.39 0.49 0.17 -0.55 8.40 8.12 3m2pB1 ALA 105 HA -0.24 0.11 0.84 -0.75 4.34 4.29 3m2pB1 ALA 105 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 3m2pB1 SER 106 H -0.52 0.74 0.28 -0.55 8.46 8.41 3m2pB1 SER 106 HA -0.40 0.12 0.79 -0.75 4.49 4.25 3m2pB1 SER 106 HB2 -0.11 -0.03 -0.12 -0.04 3.95 3.65 3m2pB1 SER 106 HB3 -0.23 0.07 -0.25 -0.04 3.93 3.48 3m2pB1 THR 107 H -0.21 0.21 0.12 -0.55 8.28 7.85 3m2pB1 THR 107 HA -0.04 0.27 0.93 -0.75 4.39 4.80 3m2pB1 THR 107 HB 0.08 0.16 -0.21 -0.04 4.32 4.30 3m2pB1 THR 107 HG23 -0.16 -0.01 -0.11 -0.04 1.22 0.90 3m2pB1 ILE 108 H -0.03 0.90 0.15 -0.55 8.25 8.72 3m2pB1 ILE 108 HA -0.01 0.08 0.43 -0.75 4.18 3.92 3m2pB1 ILE 108 HB 0.04 0.13 0.07 -0.04 1.89 2.08 3m2pB1 ILE 108 HG12 0.39 0.02 -0.12 -0.04 1.49 1.74 3m2pB1 ILE 108 HG13 0.51 0.02 0.01 -0.04 1.21 1.71 3m2pB1 ILE 108 HG23 -0.26 0.01 -0.11 -0.04 0.93 0.54 3m2pB1 ILE 108 HD13 0.21 -0.03 -0.13 -0.04 0.88 0.89 3m2pB1 SER 109 H -0.04 0.04 -0.50 -0.55 8.46 7.41 3m2pB1 SER 109 HA -0.02 0.22 0.44 -0.75 4.49 4.39 3m2pB1 SER 109 HB2 0.12 -0.02 -0.03 -0.04 3.95 3.98 3m2pB1 SER 109 HB3 0.06 -0.08 0.10 -0.04 3.93 3.97 3m2pB1 ALA 110 H -0.36 0.30 -0.74 -0.55 8.40 7.05 3m2pB1 ALA 110 HA -0.31 0.01 0.56 -0.75 4.34 3.85 3m2pB1 ALA 110 HB3 -0.59 0.00 0.02 -0.04 1.41 0.79 3m2pB1 TYR 111 H -0.51 0.48 -0.13 -0.55 8.29 7.57 3m2pB1 TYR 111 HA -0.67 0.08 0.63 -0.75 4.56 3.85 3m2pB1 TYR 111 HB2 -1.85 0.07 -0.02 -0.04 3.06 1.22 3m2pB1 TYR 111 HB3 -2.87 -0.07 0.01 -0.04 2.98 0.01 3m2pB1 TYR 111 HD2 -0.21 0.05 -0.14 -0.04 7.15 6.80 3m2pB1 TYR 111 HE2 -0.03 0.07 -0.18 -0.04 6.85 6.66 3m2pB1 SER 112 H -0.66 -0.06 0.13 -0.55 8.46 7.32 3m2pB1 SER 112 HA -0.02 0.08 0.28 -0.75 4.49 4.08 3m2pB1 SER 112 HB2 -0.05 -0.10 0.08 -0.04 3.95 3.83 3m2pB1 SER 112 HB3 -0.12 0.18 -0.06 -0.04 3.93 3.89 3m2pB1 ASP 113 H -0.09 0.07 0.14 -0.55 8.40 7.96 3m2pB1 ASP 113 HA 0.10 0.07 0.42 -0.75 4.63 4.46 3m2pB1 ASP 113 HB2 0.02 0.10 0.13 -0.04 2.71 2.91 3m2pB1 ASP 113 HB3 0.09 0.03 0.20 -0.04 2.70 2.99 3m2pB1 GLU 114 H 0.14 0.25 0.33 -0.55 8.60 8.77 3m2pB1 GLU 114 HA 0.03 0.09 0.32 -0.75 4.29 3.98 3m2pB1 GLU 114 HB2 0.08 -0.02 0.18 -0.04 2.09 2.28 3m2pB1 GLU 114 HB3 0.03 0.00 0.08 -0.04 1.99 2.07 3m2pB1 GLU 114 HG2 0.05 0.01 0.16 -0.04 2.34 2.52 3m2pB1 GLU 114 HG3 0.14 0.18 0.19 -0.04 2.34 2.81 3m2pB1 THR 115 H 0.09 0.02 -0.44 -0.55 8.28 7.40 3m2pB1 THR 115 HA 0.02 0.08 0.32 -0.75 4.39 4.05 3m2pB1 THR 115 HB 0.06 -0.05 0.02 -0.04 4.32 4.31 3m2pB1 THR 115 HG23 0.03 0.02 -0.09 -0.04 1.22 1.13 3m2pB1 SER 116 H 0.15 0.40 -0.42 -0.55 8.46 8.05 3m2pB1 SER 116 HA 0.04 0.19 0.62 -0.75 4.49 4.58 3m2pB1 SER 116 HB2 0.43 -0.02 -0.09 -0.04 3.95 4.23 3m2pB1 SER 116 HB3 0.13 -0.02 0.06 -0.04 3.93 4.06 3m2pB1 LEU 117 H -0.22 0.29 -0.21 -0.55 8.37 7.68 3m2pB1 LEU 117 HA -0.89 -0.14 0.16 -0.75 4.35 2.73 3m2pB1 LEU 117 HB2 -0.32 0.09 0.07 -0.04 1.64 1.44 3m2pB1 LEU 117 HB3 -1.00 -0.08 -0.02 -0.04 1.64 0.50 3m2pB1 LEU 117 HG -0.75 -0.01 0.02 -0.04 1.64 0.86 3m2pB1 LEU 117 HD13 -0.36 0.05 0.00 -0.04 0.93 0.59 3m2pB1 LEU 117 HD23 -2.19 0.00 -0.07 -0.04 0.89 -1.41 3m2pB1 PRO 118 HA -0.60 -0.01 0.35 -0.51 4.44 3.67 3m2pB1 PRO 118 HB2 0.01 0.04 -0.13 -0.04 2.28 2.16 3m2pB1 PRO 118 HB3 0.12 -0.05 -0.34 -0.04 2.02 1.70 3m2pB1 PRO 118 HG2 0.06 -0.01 0.03 -0.04 2.03 2.07 3m2pB1 PRO 118 HG3 0.25 -0.04 -0.03 -0.04 2.03 2.17 3m2pB1 PRO 118 HD2 -0.00 0.07 0.29 -0.04 3.68 4.01 3m2pB1 PRO 118 HD3 0.05 0.14 0.23 -0.04 3.65 4.03 3m2pB1 TRP 119 H -0.38 0.29 0.45 -0.55 7.97 7.79 3m2pB1 TRP 119 HA -0.30 0.15 0.68 -0.75 4.62 4.40 3m2pB1 TRP 119 HB2 -0.61 -0.03 0.05 -0.04 3.23 2.59 3m2pB1 TRP 119 HB3 -1.40 0.04 -0.09 -0.04 3.23 1.74 3m2pB1 TRP 119 HD1 -0.24 0.11 -0.22 -0.04 7.22 6.82 3m2pB1 TRP 119 HE1 -0.12 0.35 -0.13 -0.04 10.20 10.26 3m2pB1 TRP 119 HE3 0.00 -0.02 -0.03 -0.04 7.59 7.50 3m2pB1 TRP 119 HZ2 -0.06 0.06 -0.80 -0.04 7.44 6.60 3m2pB1 TRP 119 HZ3 0.06 -0.03 -0.07 -0.04 7.13 7.05 3m2pB1 TRP 119 HH2 0.00 0.15 -0.14 -0.04 7.19 7.16 3m2pB1 ASN 120 H -0.01 0.17 0.22 -0.55 8.53 8.36 3m2pB1 ASN 120 HA 0.02 0.35 0.96 -0.75 4.76 5.34 3m2pB1 ASN 120 HB2 0.03 -0.10 0.17 -0.04 2.88 2.93 3m2pB1 ASN 120 HB3 0.02 0.09 -0.02 -0.04 2.79 2.84 3m2pB1 ASN 120 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 3m2pB1 ASN 120 HD22 0.01 0.08 -0.00 -0.04 7.74 7.79 3m2pB1 GLU 121 H 0.03 0.14 0.16 -0.55 8.60 8.38 3m2pB1 GLU 121 HA 0.12 0.10 0.17 -0.75 4.29 3.93 3m2pB1 GLU 121 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.10 3m2pB1 GLU 121 HB3 -0.05 0.08 0.11 -0.04 1.99 2.09 3m2pB1 GLU 121 HG2 -0.11 0.40 0.07 -0.04 2.34 2.66 3m2pB1 GLU 121 HG3 0.05 -0.02 -0.05 -0.04 2.34 2.28 3m2pB1 LYS 122 H 0.01 -0.02 -0.50 -0.55 8.42 7.35 3m2pB1 LYS 122 HA 0.01 0.20 0.67 -0.75 4.32 4.44 3m2pB1 LYS 122 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 3m2pB1 LYS 122 HB3 0.00 0.02 0.12 -0.04 1.79 1.90 3m2pB1 LYS 122 HG2 -0.00 0.05 0.00 -0.04 1.46 1.47 3m2pB1 LYS 122 HG3 -0.01 -0.06 -0.12 -0.04 1.46 1.23 3m2pB1 LYS 122 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 3m2pB1 LYS 122 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 3m2pB1 LYS 122 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3m2pB1 LYS 122 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3m2pB1 GLU 123 H 0.02 0.47 -0.29 -0.55 8.60 8.26 3m2pB1 GLU 123 HA 0.00 0.01 0.56 -0.75 4.29 4.10 3m2pB1 GLU 123 HB2 -0.05 -0.11 0.12 -0.04 2.09 2.00 3m2pB1 GLU 123 HB3 -0.12 0.17 0.07 -0.04 1.99 2.07 3m2pB1 GLU 123 HG2 -0.60 -0.12 -0.12 -0.04 2.34 1.45 3m2pB1 GLU 123 HG3 -0.08 0.16 -0.60 -0.04 2.34 1.78 3m2pB1 LEU 124 H -0.00 0.07 0.14 -0.55 8.37 8.03 3m2pB1 LEU 124 HA -0.01 0.10 0.54 -0.75 4.35 4.23 3m2pB1 LEU 124 HB2 -0.01 -0.09 0.18 -0.04 1.64 1.67 3m2pB1 LEU 124 HB3 -0.03 0.11 -0.03 -0.04 1.64 1.65 3m2pB1 LEU 124 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 3m2pB1 LEU 124 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 3m2pB1 LEU 124 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 3m2pB1 PRO 125 HA -0.13 0.03 0.36 -0.51 4.44 4.19 3m2pB1 PRO 125 HB2 -0.08 -0.04 -0.01 -0.04 2.28 2.11 3m2pB1 PRO 125 HB3 -0.18 -0.01 0.08 -0.04 2.02 1.88 3m2pB1 PRO 125 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.02 3m2pB1 PRO 125 HG3 -0.08 0.06 0.07 -0.04 2.03 2.04 3m2pB1 PRO 125 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 3m2pB1 PRO 125 HD3 0.00 0.32 0.30 -0.04 3.65 4.23 3m2pB1 LEU 126 H -0.20 0.69 0.18 -0.55 8.37 8.48 3m2pB1 LEU 126 HA -0.09 0.09 0.54 -0.75 4.35 4.14 3m2pB1 LEU 126 HB2 -0.09 0.15 -0.28 -0.04 1.64 1.38 3m2pB1 LEU 126 HB3 -0.14 -0.23 0.09 -0.04 1.64 1.31 3m2pB1 LEU 126 HG -0.07 0.07 -0.08 -0.04 1.64 1.53 3m2pB1 LEU 126 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 3m2pB1 LEU 126 HD23 -0.04 -0.04 -0.02 -0.04 0.89 0.75 3m2pB1 PRO 127 HA -0.14 0.24 0.29 -0.51 4.44 4.32 3m2pB1 PRO 127 HB2 -0.09 -0.03 -0.02 -0.04 2.28 2.10 3m2pB1 PRO 127 HB3 -0.14 -0.12 -0.07 -0.04 2.02 1.65 3m2pB1 PRO 127 HG2 -0.09 -0.02 0.01 -0.04 2.03 1.89 3m2pB1 PRO 127 HG3 -0.14 0.07 -0.03 -0.04 2.03 1.89 3m2pB1 PRO 127 HD2 -0.08 0.09 0.05 -0.04 3.68 3.71 3m2pB1 PRO 127 HD3 -0.11 0.15 -0.09 -0.04 3.65 3.56 3m2pB1 ASP 128 H -0.06 0.15 0.23 -0.55 8.40 8.18 3m2pB1 ASP 128 HA -0.03 0.20 0.79 -0.75 4.63 4.83 3m2pB1 ASP 128 HB2 -0.03 0.11 0.11 -0.04 2.71 2.86 3m2pB1 ASP 128 HB3 0.01 -0.04 0.00 -0.04 2.70 2.63 3m2pB1 LEU 129 H -0.02 0.04 0.06 -0.55 8.37 7.90 3m2pB1 LEU 129 HA 0.03 0.31 0.71 -0.75 4.35 4.64 3m2pB1 LEU 129 HB2 0.10 -0.18 -0.16 -0.04 1.64 1.36 3m2pB1 LEU 129 HB3 0.09 0.10 0.07 -0.04 1.64 1.87 3m2pB1 LEU 129 HG 0.05 -0.07 -0.24 -0.04 1.64 1.34 3m2pB1 LEU 129 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 3m2pB1 LEU 129 HD23 0.04 0.07 -0.06 -0.04 0.89 0.91 3m2pB1 TYR 131 HA -1.44 0.01 0.33 -0.75 4.56 2.70 3m2pB1 TYR 131 HB2 -0.02 0.15 0.09 -0.04 3.06 3.24 3m2pB1 TYR 131 HB3 -0.11 -0.09 -0.15 -0.04 2.98 2.59 3m2pB1 TYR 131 HD2 -0.07 0.02 -0.04 -0.04 7.15 7.02 3m2pB1 TYR 131 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.70 3m2pB1 GLY 132 H -0.12 0.37 -0.46 -0.55 8.43 7.67 3m2pB1 GLY 132 HA2 -0.49 0.02 0.42 -0.51 4.01 3.46 3m2pB1 GLY 132 HA3 -0.20 0.16 0.33 -0.51 4.01 3.79 3m2pB1 VAL 133 H -0.17 0.58 0.14 -0.55 8.24 8.23 3m2pB1 VAL 133 HA -0.12 0.11 0.44 -0.75 4.13 3.81 3m2pB1 VAL 133 HB -0.10 -0.05 -0.11 -0.04 2.12 1.82 3m2pB1 VAL 133 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 3m2pB1 VAL 133 HG23 -0.06 0.08 -0.02 -0.04 0.95 0.91 3m2pB1 SER 134 H -0.32 0.21 -0.49 -0.55 8.46 7.32 3m2pB1 SER 134 HA -0.07 0.07 0.38 -0.75 4.49 4.11 3m2pB1 SER 134 HB2 -0.10 -0.04 -0.03 -0.04 3.95 3.74 3m2pB1 SER 134 HB3 -0.48 0.18 -0.01 -0.04 3.93 3.58 3m2pB1 LYS 135 H -0.35 0.27 -0.26 -0.55 8.42 7.53 3m2pB1 LYS 135 HA -0.08 0.08 0.54 -0.75 4.32 4.12 3m2pB1 LYS 135 HB2 -0.41 0.09 0.21 -0.04 1.87 1.73 3m2pB1 LYS 135 HB3 -0.24 -0.09 0.03 -0.04 1.79 1.45 3m2pB1 LYS 135 HG2 -0.62 0.09 0.06 -0.04 1.46 0.95 3m2pB1 LYS 135 HG3 -0.91 -0.06 -0.04 -0.04 1.46 0.40 3m2pB1 LYS 135 HD2 -0.26 -0.06 0.04 -0.04 1.69 1.36 3m2pB1 LYS 135 HD3 -0.06 -0.03 0.09 -0.04 1.68 1.64 3m2pB1 LYS 135 HE2 -0.14 -0.04 -0.01 -0.04 2.99 2.76 3m2pB1 LYS 135 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 3m2pB1 LEU 136 H -0.19 0.52 -0.18 -0.55 8.37 7.97 3m2pB1 LEU 136 HA -0.21 0.04 0.47 -0.75 4.35 3.90 3m2pB1 LEU 136 HB2 -0.17 0.05 0.14 -0.04 1.64 1.61 3m2pB1 LEU 136 HB3 -0.10 0.17 0.17 -0.04 1.64 1.83 3m2pB1 LEU 136 HG -0.21 -0.05 0.05 -0.04 1.64 1.39 3m2pB1 LEU 136 HD13 -0.12 0.01 0.02 -0.04 0.93 0.80 3m2pB1 LEU 136 HD23 0.08 -0.00 -0.10 -0.04 0.89 0.82 3m2pB1 ALA 137 H -0.08 0.37 -0.19 -0.55 8.40 7.95 3m2pB1 ALA 137 HA 0.03 0.04 0.44 -0.75 4.34 4.10 3m2pB1 ALA 137 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 3m2pB1 CYS 138 H -0.07 0.58 -0.17 -0.55 8.50 8.30 3m2pB1 CYS 138 HA -0.11 -0.01 0.40 -0.75 4.58 4.10 3m2pB1 CYS 138 HB2 -0.05 0.11 0.08 -0.04 2.97 3.08 3m2pB1 CYS 138 HB3 -0.50 -0.02 -0.00 -0.04 2.97 2.40 3m2pB1 GLU 139 H -0.13 0.37 -0.52 -0.55 8.60 7.77 3m2pB1 GLU 139 HA -0.12 0.03 0.47 -0.75 4.29 3.91 3m2pB1 GLU 139 HB2 -0.31 0.23 0.22 -0.04 2.09 2.19 3m2pB1 GLU 139 HB3 -0.26 -0.04 -0.03 -0.04 1.99 1.61 3m2pB1 GLU 139 HG2 0.09 -0.07 -0.03 -0.04 2.34 2.28 3m2pB1 GLU 139 HG3 -0.00 0.27 0.03 -0.04 2.34 2.59 3m2pB1 HIS 140 H -0.15 0.52 -0.06 -0.55 8.41 8.17 3m2pB1 HIS 140 HA -0.01 0.01 0.43 -0.75 4.63 4.31 3m2pB1 HIS 140 HB2 -0.02 0.11 0.15 -0.04 3.26 3.46 3m2pB1 HIS 140 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 3m2pB1 HIS 140 HD2 -0.04 -0.03 -0.06 -0.04 6.97 6.80 3m2pB1 HIS 140 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.67 3m2pB1 ILE 141 H 0.03 0.39 -0.33 -0.55 8.25 7.79 3m2pB1 ILE 141 HA 0.13 0.02 0.49 -0.75 4.18 4.07 3m2pB1 ILE 141 HB -0.01 0.14 0.09 -0.04 1.89 2.07 3m2pB1 ILE 141 HG12 0.04 -0.05 -0.01 -0.04 1.49 1.43 3m2pB1 ILE 141 HG13 0.00 0.32 -0.02 -0.04 1.21 1.47 3m2pB1 ILE 141 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 3m2pB1 ILE 141 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.72 3m2pB1 GLY 142 H 0.04 0.50 -0.19 -0.55 8.43 8.23 3m2pB1 GLY 142 HA2 -0.22 0.02 0.37 -0.51 4.01 3.67 3m2pB1 GLY 142 HA3 -0.07 0.06 0.24 -0.51 4.01 3.73 3m2pB1 ASN 143 H 0.05 0.30 -0.33 -0.55 8.53 8.00 3m2pB1 ASN 143 HA 0.02 0.11 0.51 -0.75 4.76 4.65 3m2pB1 ASN 143 HB2 0.14 0.01 0.18 -0.04 2.88 3.17 3m2pB1 ASN 143 HB3 0.07 -0.02 -0.00 -0.04 2.79 2.79 3m2pB1 ASN 143 HD21 -0.01 -0.05 -0.12 -0.04 7.03 6.81 3m2pB1 ASN 143 HD22 0.29 -0.03 -0.08 -0.04 7.74 7.87 3m2pB1 ILE 144 H 0.09 0.65 0.04 -0.55 8.25 8.49 3m2pB1 ILE 144 HA 0.01 0.00 0.35 -0.75 4.18 3.78 3m2pB1 ILE 144 HB 0.12 0.09 0.15 -0.04 1.89 2.20 3m2pB1 ILE 144 HG12 0.00 -0.06 0.07 -0.04 1.49 1.46 3m2pB1 ILE 144 HG13 0.06 0.34 0.18 -0.04 1.21 1.75 3m2pB1 ILE 144 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3m2pB1 ILE 144 HD13 -0.00 -0.03 0.00 -0.04 0.88 0.81 3m2pB1 TYR 145 H 0.27 0.45 -0.34 -0.55 8.29 8.12 3m2pB1 TYR 145 HA -0.05 -0.02 0.46 -0.75 4.56 4.19 3m2pB1 TYR 145 HB2 -0.09 0.13 0.06 -0.04 3.06 3.13 3m2pB1 TYR 145 HB3 -0.09 0.02 -0.06 -0.04 2.98 2.82 3m2pB1 TYR 145 HD2 0.01 0.14 0.00 -0.04 7.15 7.26 3m2pB1 TYR 145 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 3m2pB1 SER 146 H 0.05 0.36 -0.40 -0.55 8.46 7.92 3m2pB1 SER 146 HA 0.02 0.11 0.50 -0.75 4.49 4.37 3m2pB1 SER 146 HB2 0.01 0.03 0.24 -0.04 3.95 4.19 3m2pB1 SER 146 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 3m2pB1 ARG 147 H 0.01 0.44 -0.03 -0.55 8.46 8.32 3m2pB1 ARG 147 HA -0.00 0.13 0.56 -0.75 4.34 4.27 3m2pB1 ARG 147 HB2 -0.01 -0.00 0.06 -0.04 1.90 1.90 3m2pB1 ARG 147 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 3m2pB1 ARG 147 HG2 0.00 0.03 -0.02 -0.04 1.67 1.64 3m2pB1 ARG 147 HG3 0.01 0.07 -0.03 -0.04 1.67 1.68 3m2pB1 ARG 147 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 3m2pB1 ARG 147 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 3m2pB1 LYS 148 H -0.04 0.24 -0.26 -0.55 8.42 7.81 3m2pB1 LYS 148 HA -0.04 0.20 0.99 -0.75 4.32 4.71 3m2pB1 LYS 148 HB2 -0.16 0.10 0.12 -0.04 1.87 1.89 3m2pB1 LYS 148 HB3 -0.12 -0.06 0.01 -0.04 1.79 1.57 3m2pB1 LYS 148 HG2 -0.05 0.03 -0.18 -0.04 1.46 1.21 3m2pB1 LYS 148 HG3 -0.07 0.03 -0.00 -0.04 1.46 1.38 3m2pB1 LYS 148 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.50 3m2pB1 LYS 148 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 3m2pB1 LYS 148 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.86 3m2pB1 LYS 148 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.82 3m2pB1 LYS 149 H -0.08 0.39 0.14 -0.55 8.42 8.31 3m2pB1 LYS 149 HA -0.00 0.17 0.87 -0.75 4.32 4.61 3m2pB1 LYS 149 HB2 -0.07 0.04 0.16 -0.04 1.87 1.95 3m2pB1 LYS 149 HB3 -0.28 0.01 0.19 -0.04 1.79 1.67 3m2pB1 LYS 149 HG2 -0.33 0.03 -0.16 -0.04 1.46 0.96 3m2pB1 LYS 149 HG3 -0.50 -0.06 -0.00 -0.04 1.46 0.86 3m2pB1 LYS 149 HD2 -0.63 -0.01 0.00 -0.04 1.69 1.02 3m2pB1 LYS 149 HD3 -1.19 0.04 0.01 -0.04 1.68 0.50 3m2pB1 LYS 149 HE2 -0.40 -0.04 -0.02 -0.04 2.99 2.48 3m2pB1 LYS 149 HE3 -0.38 0.01 -0.03 -0.04 2.99 2.54 3m2pB1 GLY 150 H 0.02 0.09 -0.42 -0.55 8.43 7.58 3m2pB1 GLY 150 HA2 0.03 0.15 0.30 -0.51 4.01 3.98 3m2pB1 GLY 150 HA3 0.06 -0.06 0.20 -0.51 4.01 3.70 3m2pB1 LEU 151 H 0.07 0.11 -0.38 -0.55 8.37 7.63 3m2pB1 LEU 151 HA 0.04 0.16 0.78 -0.75 4.35 4.58 3m2pB1 LEU 151 HB2 0.04 -0.09 -0.22 -0.04 1.64 1.32 3m2pB1 LEU 151 HB3 -0.07 -0.08 -0.05 -0.04 1.64 1.41 3m2pB1 LEU 151 HG 0.03 0.11 0.03 -0.04 1.64 1.77 3m2pB1 LEU 151 HD13 0.23 0.03 -0.11 -0.04 0.93 1.03 3m2pB1 LEU 151 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.86 3m2pB1 CYS 152 H -0.01 0.58 0.17 -0.55 8.50 8.69 3m2pB1 CYS 152 HA 0.01 0.10 0.81 -0.75 4.58 4.74 3m2pB1 CYS 152 HB2 0.00 0.05 -0.01 -0.04 2.97 2.97 3m2pB1 CYS 152 HB3 0.01 0.15 -0.19 -0.04 2.97 2.91 3m2pB1 ILE 153 H -0.04 0.14 -0.12 -0.55 8.25 7.68 3m2pB1 ILE 153 HA -0.05 0.17 0.60 -0.75 4.18 4.15 3m2pB1 ILE 153 HB -0.13 0.10 0.07 -0.04 1.89 1.90 3m2pB1 ILE 153 HG12 -0.45 -0.03 -0.11 -0.04 1.49 0.85 3m2pB1 ILE 153 HG13 -0.23 -0.01 -0.13 -0.04 1.21 0.80 3m2pB1 ILE 153 HG23 -0.09 -0.06 -0.26 -0.04 0.93 0.47 3m2pB1 ILE 153 HD13 -0.81 0.02 -0.01 -0.04 0.88 0.04 3m2pB1 LYS 154 H 0.04 0.83 0.41 -0.55 8.42 9.14 3m2pB1 LYS 154 HA 0.16 0.15 1.02 -0.75 4.32 4.90 3m2pB1 LYS 154 HB2 0.01 0.07 0.23 -0.04 1.87 2.14 3m2pB1 LYS 154 HB3 0.01 -0.12 -0.04 -0.04 1.79 1.61 3m2pB1 LYS 154 HG2 0.15 -0.13 -0.26 -0.04 1.46 1.18 3m2pB1 LYS 154 HG3 0.08 0.16 -0.34 -0.04 1.46 1.32 3m2pB1 LYS 154 HD2 -0.14 -0.16 -0.07 -0.04 1.69 1.28 3m2pB1 LYS 154 HD3 -0.07 -0.03 -0.10 -0.04 1.68 1.44 3m2pB1 LYS 154 HE2 -0.00 0.25 -0.03 -0.04 2.99 3.16 3m2pB1 LYS 154 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 3m2pB1 ASN 155 H 0.11 0.35 0.08 -0.55 8.53 8.52 3m2pB1 ASN 155 HA 0.16 0.01 0.69 -0.75 4.76 4.87 3m2pB1 ASN 155 HB2 0.03 -0.06 0.10 -0.04 2.88 2.90 3m2pB1 ASN 155 HB3 0.11 -0.02 -0.06 -0.04 2.79 2.78 3m2pB1 ASN 155 HD21 -0.02 0.17 -0.01 -0.04 7.03 7.13 3m2pB1 ASN 155 HD22 -0.02 -0.06 -0.09 -0.04 7.74 7.53 3m2pB1 LEU 156 H -0.15 0.66 0.42 -0.55 8.37 8.75 3m2pB1 LEU 156 HA -0.16 0.15 0.82 -0.75 4.35 4.40 3m2pB1 LEU 156 HB2 -0.76 0.05 0.18 -0.04 1.64 1.07 3m2pB1 LEU 156 HB3 -0.91 -0.09 -0.06 -0.04 1.64 0.55 3m2pB1 LEU 156 HG -0.13 0.10 0.00 -0.04 1.64 1.57 3m2pB1 LEU 156 HD13 -0.04 -0.00 -0.18 -0.04 0.93 0.67 3m2pB1 LEU 156 HD23 -0.13 -0.00 -0.20 -0.04 0.89 0.51 3m2pB1 ARG 157 H -0.18 0.95 0.25 -0.55 8.46 8.93 3m2pB1 ARG 157 HA -0.27 0.06 0.43 -0.75 4.34 3.81 3m2pB1 ARG 157 HB2 -0.04 0.02 -0.05 -0.04 1.90 1.79 3m2pB1 ARG 157 HB3 -0.08 -0.04 -0.24 -0.04 1.80 1.39 3m2pB1 ARG 157 HG2 -0.21 -0.05 -0.22 -0.04 1.67 1.14 3m2pB1 ARG 157 HG3 -0.13 0.05 -0.33 -0.04 1.67 1.22 3m2pB1 ARG 157 HD2 -0.06 -0.02 -0.24 -0.04 3.22 2.86 3m2pB1 ARG 157 HD3 -0.39 -0.02 -0.17 -0.04 3.22 2.59 3m2pB1 PHE 158 H -0.33 0.49 -0.10 -0.55 8.34 7.86 3m2pB1 PHE 158 HA -0.02 0.16 0.42 -0.75 4.62 4.43 3m2pB1 PHE 158 HB2 -0.05 0.05 0.14 -0.04 3.15 3.25 3m2pB1 PHE 158 HB3 -0.02 0.05 0.09 -0.04 3.06 3.14 3m2pB1 PHE 158 HD2 -0.09 0.05 0.00 -0.04 7.28 7.20 3m2pB1 PHE 158 HE2 -0.16 0.01 -0.06 -0.04 7.38 7.14 3m2pB1 PHE 158 HZ -0.11 0.04 -0.13 -0.04 7.32 7.08 3m2pB1 ALA 159 H 0.20 0.25 0.21 -0.55 8.40 8.52 3m2pB1 ALA 159 HA -0.07 0.08 0.75 -0.75 4.34 4.34 3m2pB1 ALA 159 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 3m2pB1 HIS 160 H -0.07 0.42 0.25 -0.55 8.41 8.46 3m2pB1 HIS 160 HA 0.13 0.06 0.44 -0.75 4.63 4.51 3m2pB1 HIS 160 HB2 -0.08 -0.01 0.12 -0.04 3.26 3.26 3m2pB1 HIS 160 HB3 0.13 0.03 0.03 -0.04 3.20 3.35 3m2pB1 HIS 160 HD2 0.03 0.01 -0.01 -0.04 6.97 6.94 3m2pB1 HIS 160 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 3m2pB1 LEU 161 H 0.26 0.14 0.20 -0.55 8.37 8.43 3m2pB1 LEU 161 HA 0.24 0.38 0.83 -0.75 4.35 5.05 3m2pB1 LEU 161 HB2 0.28 -0.05 0.06 -0.04 1.64 1.88 3m2pB1 LEU 161 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 3m2pB1 LEU 161 HG 0.00 0.09 -0.09 -0.04 1.64 1.60 3m2pB1 LEU 161 HD13 0.14 -0.05 0.13 -0.04 0.93 1.10 3m2pB1 LEU 161 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 3m2pB1 TYR 162 H 0.04 0.32 0.24 -0.55 8.29 8.34 3m2pB1 TYR 162 HA 0.23 0.18 0.75 -0.75 4.56 4.97 3m2pB1 TYR 162 HB2 0.16 0.07 0.01 -0.04 3.06 3.27 3m2pB1 TYR 162 HB3 0.24 0.04 -0.12 -0.04 2.98 3.09 3m2pB1 TYR 162 HD2 0.24 0.10 -0.21 -0.04 7.15 7.23 3m2pB1 TYR 162 HE2 -0.02 0.01 -0.43 -0.04 6.85 6.37 3m2pB1 GLY 163 H 0.39 0.29 0.00 -0.55 8.43 8.57 3m2pB1 GLY 163 HA2 0.44 0.03 0.34 -0.51 4.01 4.32 3m2pB1 GLY 163 HA3 0.52 -0.01 0.40 -0.51 4.01 4.41 3m2pB1 PHE 164 H 0.71 0.20 0.02 -0.55 8.34 8.72 3m2pB1 PHE 164 HA 0.21 0.18 0.81 -0.75 4.62 5.06 3m2pB1 PHE 164 HB2 0.23 0.01 -0.07 -0.04 3.15 3.28 3m2pB1 PHE 164 HB3 0.26 -0.06 0.14 -0.04 3.06 3.36 3m2pB1 PHE 164 HD2 0.07 -0.02 0.04 -0.04 7.28 7.33 3m2pB1 PHE 164 HE2 0.03 0.06 0.01 -0.04 7.38 7.43 3m2pB1 PHE 164 HZ 0.02 0.06 0.05 -0.04 7.32 7.41 3m2pB1 ASN 165 H -0.05 0.16 0.10 -0.55 8.53 8.18 3m2pB1 ASN 165 HA -0.21 0.01 0.37 -0.75 4.76 4.18 3m2pB1 ASN 165 HB2 -0.42 0.40 0.25 -0.04 2.88 3.07 3m2pB1 ASN 165 HB3 -0.20 -0.01 0.18 -0.04 2.79 2.72 3m2pB1 ASN 165 HD21 -0.23 0.04 -0.01 -0.04 7.03 6.79 3m2pB1 ASN 165 HD22 -0.20 -0.01 -0.01 -0.04 7.74 7.49 3m2pB1 GLU 166 H -0.13 0.12 0.02 -0.55 8.60 8.06 3m2pB1 GLU 166 HA -0.29 0.25 0.68 -0.75 4.29 4.18 3m2pB1 GLU 166 HB2 -0.19 0.02 -0.02 -0.04 2.09 1.86 3m2pB1 GLU 166 HB3 -0.33 0.04 0.10 -0.04 1.99 1.76 3m2pB1 GLU 166 HG2 -1.07 0.10 -0.36 -0.04 2.34 0.96 3m2pB1 GLU 166 HG3 -0.39 -0.09 -0.26 -0.04 2.34 1.57 3m2pB1 ASN 169 HA -0.10 0.01 0.11 -0.75 4.76 4.02 3m2pB1 ASN 169 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.88 3m2pB1 ASN 169 HB3 -0.04 0.03 0.11 -0.04 2.79 2.86 3m2pB1 ASN 169 HD21 -0.05 0.01 0.04 -0.04 7.03 6.98 3m2pB1 ASN 169 HD22 -0.04 0.04 0.02 -0.04 7.74 7.72 3m2pB1 TYR 170 H -0.27 0.09 0.08 -0.55 8.29 7.65 3m2pB1 TYR 170 HA -0.06 0.15 0.40 -0.75 4.56 4.28 3m2pB1 TYR 170 HB2 -0.06 -0.08 0.09 -0.04 3.06 2.97 3m2pB1 TYR 170 HB3 -0.05 0.06 0.15 -0.04 2.98 3.11 3m2pB1 TYR 170 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.09 3m2pB1 TYR 170 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 3m2pB1 ILE 172 HA -0.31 -0.01 0.27 -0.75 4.18 3.38 3m2pB1 ILE 172 HB -0.16 0.00 0.03 -0.04 1.89 1.72 3m2pB1 ILE 172 HG12 0.12 -0.07 -0.10 -0.04 1.49 1.40 3m2pB1 ILE 172 HG13 0.05 0.06 -0.41 -0.04 1.21 0.86 3m2pB1 ILE 172 HG23 0.11 -0.01 -0.06 -0.04 0.93 0.93 3m2pB1 ILE 172 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.79 3m2pB1 ASN 173 H -0.06 0.09 -1.06 -0.55 8.53 6.96 3m2pB1 ASN 173 HA -0.02 0.08 0.43 -0.75 4.76 4.50 3m2pB1 ASN 173 HB2 -0.09 0.04 0.00 -0.04 2.88 2.80 3m2pB1 ASN 173 HB3 -0.08 0.02 -0.04 -0.04 2.79 2.66 3m2pB1 ASN 173 HD21 -0.15 -0.01 -0.00 -0.04 7.03 6.82 3m2pB1 ASN 173 HD22 -0.16 -0.06 0.06 -0.04 7.74 7.54 3m2pB1 ARG 174 H -0.15 0.67 0.17 -0.55 8.46 8.60 3m2pB1 ARG 174 HA -0.02 0.04 0.42 -0.75 4.34 4.02 3m2pB1 ARG 174 HB2 -0.24 -0.02 -0.05 -0.04 1.90 1.55 3m2pB1 ARG 174 HB3 0.03 -0.04 -0.11 -0.04 1.80 1.65 3m2pB1 ARG 174 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 3m2pB1 ARG 174 HG3 -0.04 0.26 -0.00 -0.04 1.67 1.85 3m2pB1 ARG 174 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.12 3m2pB1 ARG 174 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3m2pB1 PHE 175 H -0.43 0.05 -0.31 -0.55 8.34 7.10 3m2pB1 PHE 175 HA -0.07 0.07 0.30 -0.75 4.62 4.16 3m2pB1 PHE 175 HB2 -0.10 0.09 -0.00 -0.04 3.15 3.09 3m2pB1 PHE 175 HB3 -0.11 -0.01 0.02 -0.04 3.06 2.92 3m2pB1 PHE 175 HD2 -0.05 0.01 -0.11 -0.04 7.28 7.08 3m2pB1 PHE 175 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.27 3m2pB1 PHE 175 HZ -0.01 -0.02 -0.14 -0.04 7.32 7.10 3m2pB1 ALA 193 HA 0.03 -0.08 0.18 -0.75 4.34 3.71 3m2pB1 ALA 193 HB3 0.00 0.00 -0.06 -0.04 1.41 1.32 3m2pB1 LYS 194 H 0.06 0.08 0.03 -0.55 8.42 8.03 3m2pB1 LYS 194 HA 0.04 0.11 0.03 -0.75 4.32 3.74 3m2pB1 LYS 194 HB2 0.04 -0.02 -0.09 -0.04 1.87 1.76 3m2pB1 LYS 194 HB3 -0.03 -0.06 -0.40 -0.04 1.79 1.25 3m2pB1 LYS 194 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.21 3m2pB1 LYS 194 HG3 0.01 0.01 -0.12 -0.04 1.46 1.32 3m2pB1 LYS 194 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 3m2pB1 LYS 194 HD3 -0.16 0.04 -0.04 -0.04 1.68 1.49 3m2pB1 LYS 194 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3m2pB1 LYS 194 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 3m2pB1 ARG 195 H 0.05 0.30 -0.01 -0.55 8.46 8.25 3m2pB1 ARG 195 HA 0.03 0.28 0.90 -0.75 4.34 4.79 3m2pB1 ARG 195 HB2 -0.21 0.01 0.10 -0.04 1.90 1.76 3m2pB1 ARG 195 HB3 -0.46 -0.01 0.03 -0.04 1.80 1.32 3m2pB1 ARG 195 HG2 -0.02 0.06 0.09 -0.04 1.67 1.76 3m2pB1 ARG 195 HG3 -0.00 0.00 -0.59 -0.04 1.67 1.04 3m2pB1 ARG 195 HD2 -0.27 -0.06 -0.00 -0.04 3.22 2.85 3m2pB1 ARG 195 HD3 -0.04 0.06 -0.04 -0.04 3.22 3.16 3m2pB1 GLU 196 H 0.08 0.73 0.40 -0.55 8.60 9.26 3m2pB1 GLU 196 HA 0.09 0.34 0.57 -0.75 4.29 4.53 3m2pB1 GLU 196 HB2 0.17 -0.04 0.19 -0.04 2.09 2.38 3m2pB1 GLU 196 HB3 0.13 0.00 0.18 -0.04 1.99 2.26 3m2pB1 GLU 196 HG2 0.17 0.01 -0.16 -0.04 2.34 2.32 3m2pB1 GLU 196 HG3 0.14 -0.06 -0.14 -0.04 2.34 2.24 3m2pB1 PHE 197 H 0.31 0.50 0.44 -0.55 8.34 9.03 3m2pB1 PHE 197 HA 0.35 0.25 1.03 -0.75 4.62 5.49 3m2pB1 PHE 197 HB2 0.17 -0.07 0.18 -0.04 3.15 3.38 3m2pB1 PHE 197 HB3 0.45 -0.01 -0.05 -0.04 3.06 3.41 3m2pB1 PHE 197 HD2 0.07 -0.02 0.01 -0.04 7.28 7.31 3m2pB1 PHE 197 HE2 -0.06 0.07 -0.01 -0.04 7.38 7.34 3m2pB1 PHE 197 HZ -0.10 0.00 -0.03 -0.04 7.32 7.15 3m2pB1 LEU 198 H 0.43 0.92 0.17 -0.55 8.37 9.34 3m2pB1 LEU 198 HA 0.33 0.07 0.87 -0.75 4.35 4.86 3m2pB1 LEU 198 HB2 0.21 -0.09 -0.17 -0.04 1.64 1.55 3m2pB1 LEU 198 HB3 0.15 0.10 -0.19 -0.04 1.64 1.66 3m2pB1 LEU 198 HG -0.02 0.01 -0.50 -0.04 1.64 1.08 3m2pB1 LEU 198 HD13 0.21 -0.04 -0.25 -0.04 0.93 0.81 3m2pB1 LEU 198 HD23 0.09 0.06 -0.18 -0.04 0.89 0.82 3m2pB1 TYR 199 H 0.20 0.14 0.07 -0.55 8.29 8.16 3m2pB1 TYR 199 HA -1.13 0.23 0.58 -0.75 4.56 3.48 3m2pB1 TYR 199 HB2 -0.15 0.07 0.04 -0.04 3.06 2.98 3m2pB1 TYR 199 HB3 -0.15 -0.09 0.13 -0.04 2.98 2.83 3m2pB1 TYR 199 HD2 -0.69 0.07 0.03 -0.04 7.15 6.52 3m2pB1 TYR 199 HE2 -0.59 0.07 -0.01 -0.04 6.85 6.28 3m2pB1 ALA 200 H -0.54 0.62 0.35 -0.55 8.40 8.29 3m2pB1 ALA 200 HA -0.56 0.04 0.31 -0.75 4.34 3.38 3m2pB1 ALA 200 HB3 -1.14 0.03 0.05 -0.04 1.41 0.30 3m2pB1 LYS 201 H -1.83 0.09 -0.27 -0.55 8.42 5.85 3m2pB1 LYS 201 HA -0.51 0.14 0.43 -0.75 4.32 3.62 3m2pB1 LYS 201 HB2 -1.19 0.02 0.07 -0.04 1.87 0.73 3m2pB1 LYS 201 HB3 -0.88 -0.05 -0.02 -0.04 1.79 0.81 3m2pB1 LYS 201 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 3m2pB1 LYS 201 HG3 -0.06 0.05 0.06 -0.04 1.46 1.47 3m2pB1 LYS 201 HD2 0.05 0.05 -0.01 -0.04 1.69 1.73 3m2pB1 LYS 201 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.51 3m2pB1 LYS 201 HE2 0.16 0.05 -0.03 -0.04 2.99 3.13 3m2pB1 LYS 201 HE3 0.30 -0.03 -0.03 -0.04 2.99 3.18 3m2pB1 ASP 202 H -0.37 0.19 -0.26 -0.55 8.40 7.41 3m2pB1 ASP 202 HA 0.12 0.10 0.54 -0.75 4.63 4.64 3m2pB1 ASP 202 HB2 0.10 0.07 0.12 -0.04 2.71 2.96 3m2pB1 ASP 202 HB3 0.28 0.04 -0.10 -0.04 2.70 2.88 3m2pB1 ALA 203 H -0.23 0.47 -0.14 -0.55 8.40 7.95 3m2pB1 ALA 203 HA -0.17 0.03 0.33 -0.75 4.34 3.77 3m2pB1 ALA 203 HB3 -0.60 0.03 -0.02 -0.04 1.41 0.78 3m2pB1 ALA 204 H -0.30 0.69 -0.17 -0.55 8.40 8.07 3m2pB1 ALA 204 HA -0.12 0.00 0.32 -0.75 4.34 3.80 3m2pB1 ALA 204 HB3 -0.10 0.04 -0.03 -0.04 1.41 1.28 3m2pB1 LYS 205 H -0.00 0.50 -0.12 -0.55 8.42 8.24 3m2pB1 LYS 205 HA 0.15 0.02 0.36 -0.75 4.32 4.10 3m2pB1 LYS 205 HB2 0.13 0.04 0.17 -0.04 1.87 2.17 3m2pB1 LYS 205 HB3 0.27 0.12 0.10 -0.04 1.79 2.24 3m2pB1 LYS 205 HG2 0.13 -0.01 -0.15 -0.04 1.46 1.39 3m2pB1 LYS 205 HG3 0.23 0.02 0.04 -0.04 1.46 1.71 3m2pB1 LYS 205 HD2 0.06 -0.10 0.04 -0.04 1.69 1.64 3m2pB1 LYS 205 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 3m2pB1 LYS 205 HE2 -0.69 0.02 -0.01 -0.04 2.99 2.27 3m2pB1 LYS 205 HE3 0.04 0.00 0.00 -0.04 2.99 3.00 3m2pB1 SER 206 H -0.07 0.42 -0.60 -0.55 8.46 7.66 3m2pB1 SER 206 HA -0.31 0.00 0.33 -0.75 4.49 3.76 3m2pB1 SER 206 HB2 -1.36 -0.09 -0.02 -0.04 3.95 2.44 3m2pB1 SER 206 HB3 -1.07 0.06 0.03 -0.04 3.93 2.92 3m2pB1 VAL 207 H -0.01 0.50 -0.08 -0.55 8.24 8.10 3m2pB1 VAL 207 HA 0.02 0.01 0.50 -0.75 4.13 3.91 3m2pB1 VAL 207 HB 0.01 0.15 0.15 -0.04 2.12 2.39 3m2pB1 VAL 207 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 3m2pB1 VAL 207 HG23 0.10 -0.01 -0.06 -0.04 0.95 0.94 3m2pB1 ILE 208 H 0.07 0.41 -0.15 -0.55 8.25 8.03 3m2pB1 ILE 208 HA 0.02 0.04 0.36 -0.75 4.18 3.85 3m2pB1 ILE 208 HB 0.19 0.15 0.10 -0.04 1.89 2.29 3m2pB1 ILE 208 HG12 0.05 0.05 -0.09 -0.04 1.49 1.46 3m2pB1 ILE 208 HG13 0.06 -0.01 -0.13 -0.04 1.21 1.09 3m2pB1 ILE 208 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.73 3m2pB1 ILE 208 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.65 3m2pB1 TYR 209 H 0.35 0.47 -0.12 -0.55 8.29 8.44 3m2pB1 TYR 209 HA 0.02 0.05 0.42 -0.75 4.56 4.30 3m2pB1 TYR 209 HB2 0.08 -0.04 0.06 -0.04 3.06 3.12 3m2pB1 TYR 209 HB3 0.07 0.11 -0.13 -0.04 2.98 2.99 3m2pB1 TYR 209 HD2 0.10 0.26 -0.02 -0.04 7.15 7.45 3m2pB1 TYR 209 HE2 0.06 -0.02 -0.00 -0.04 6.85 6.85 3m2pB1 ALA 210 H 0.04 0.52 -0.21 -0.55 8.40 8.19 3m2pB1 ALA 210 HA -0.12 0.01 0.47 -0.75 4.34 3.94 3m2pB1 ALA 210 HB3 -0.10 0.00 0.07 -0.04 1.41 1.33 3m2pB1 LEU 211 H -0.00 0.46 -0.33 -0.55 8.37 7.95 3m2pB1 LEU 211 HA -0.01 0.02 0.17 -0.75 4.35 3.77 3m2pB1 LEU 211 HB2 -0.01 0.12 0.13 -0.04 1.64 1.85 3m2pB1 LEU 211 HB3 -0.01 -0.04 -0.11 -0.04 1.64 1.44 3m2pB1 LEU 211 HG 0.01 0.00 -0.08 -0.04 1.64 1.53 3m2pB1 LEU 211 HD13 0.00 -0.04 -0.19 -0.04 0.93 0.67 3m2pB1 LEU 211 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.70 3m2pB1 LYS 212 H -0.04 0.38 -0.26 -0.55 8.42 7.94 3m2pB1 LYS 212 HA -0.05 0.00 0.49 -0.75 4.32 4.01 3m2pB1 LYS 212 HB2 -0.10 0.19 0.09 -0.04 1.87 2.01 3m2pB1 LYS 212 HB3 -0.08 -0.08 0.06 -0.04 1.79 1.65 3m2pB1 LYS 212 HG2 -0.10 -0.06 0.03 -0.04 1.46 1.29 3m2pB1 LYS 212 HG3 -0.12 0.24 0.06 -0.04 1.46 1.60 3m2pB1 LYS 212 HD2 -0.49 -0.01 -0.04 -0.04 1.69 1.10 3m2pB1 LYS 212 HD3 -0.23 -0.04 -0.00 -0.04 1.68 1.37 3m2pB1 LYS 212 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.78 3m2pB1 LYS 212 HE3 -0.19 0.00 -0.07 -0.04 2.99 2.70 3m2pB1 GLN 213 H -0.04 0.50 -0.52 -0.55 8.47 7.87 3m2pB1 GLN 213 HA -0.01 0.08 0.81 -0.75 4.36 4.48 3m2pB1 GLN 213 HB2 -0.06 0.14 0.26 -0.04 2.15 2.45 3m2pB1 GLN 213 HB3 -0.01 -0.15 0.23 -0.04 2.02 2.05 3m2pB1 GLN 213 HG2 -0.03 0.22 0.07 -0.04 2.40 2.62 3m2pB1 GLN 213 HG3 -0.04 0.03 0.17 -0.04 2.39 2.51 3m2pB1 GLN 213 HE21 -0.00 -0.07 -0.13 -0.04 6.97 6.73 3m2pB1 GLN 213 HE22 -0.01 0.08 -0.13 -0.04 7.69 7.59 3m2pB1 GLU 214 H -0.01 0.32 -0.34 -0.55 8.60 8.03 3m2pB1 GLU 214 HA -0.01 0.09 0.17 -0.75 4.29 3.79 3m2pB1 GLU 214 HB2 -0.00 -0.06 0.19 -0.04 2.09 2.17 3m2pB1 GLU 214 HB3 -0.01 0.15 0.13 -0.04 1.99 2.22 3m2pB1 GLU 214 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 3m2pB1 GLU 214 HG3 -0.00 -0.01 -0.25 -0.04 2.34 2.04 3m2pB1 LYS 215 H 0.00 -0.04 -0.74 -0.55 8.42 7.09 3m2pB1 LYS 215 HA 0.01 0.20 0.85 -0.75 4.32 4.63 3m2pB1 LYS 215 HB2 0.01 -0.06 -0.03 -0.04 1.87 1.74 3m2pB1 LYS 215 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.68 3m2pB1 LYS 215 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 3m2pB1 LYS 215 HG3 0.01 -0.01 0.03 -0.04 1.46 1.46 3m2pB1 LYS 215 HD2 0.01 0.15 0.06 -0.04 1.69 1.87 3m2pB1 LYS 215 HD3 0.00 -0.03 -0.14 -0.04 1.68 1.47 3m2pB1 LYS 215 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.88 3m2pB1 LYS 215 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 3m2pB1 VAL 216 H 0.02 0.23 0.09 -0.55 8.24 8.03 3m2pB1 VAL 216 HA 0.06 -0.03 0.43 -0.75 4.13 3.83 3m2pB1 VAL 216 HB 0.01 0.22 0.19 -0.04 2.12 2.49 3m2pB1 VAL 216 HG13 0.18 -0.03 -0.21 -0.04 0.97 0.86 3m2pB1 VAL 216 HG23 0.05 -0.02 0.08 -0.04 0.95 1.01 3m2pB1 SER 217 H 0.10 0.16 0.20 -0.55 8.46 8.36 3m2pB1 SER 217 HA 0.11 0.19 0.28 -0.75 4.49 4.31 3m2pB1 SER 217 HB2 0.04 0.04 0.08 -0.04 3.95 4.06 3m2pB1 SER 217 HB3 0.03 0.10 -0.13 -0.04 3.93 3.88 3m2pB1 GLY 218 H 0.12 0.50 0.32 -0.55 8.43 8.82 3m2pB1 GLY 218 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.81 3m2pB1 GLY 218 HA3 -0.08 0.18 0.82 -0.51 4.01 4.41 3m2pB1 THR 219 H -0.25 0.17 0.15 -0.55 8.28 7.80 3m2pB1 THR 219 HA -0.00 0.31 0.93 -0.75 4.39 4.87 3m2pB1 THR 219 HB -0.13 -0.00 0.12 -0.04 4.32 4.26 3m2pB1 THR 219 HG23 -0.08 -0.01 -0.16 -0.04 1.22 0.93 3m2pB1 PHE 220 H 0.17 0.75 0.28 -0.55 8.34 8.99 3m2pB1 PHE 220 HA 0.01 0.10 0.97 -0.75 4.62 4.94 3m2pB1 PHE 220 HB2 -0.07 0.01 -0.07 -0.04 3.15 2.98 3m2pB1 PHE 220 HB3 -0.00 -0.05 -0.13 -0.04 3.06 2.83 3m2pB1 PHE 220 HD2 0.00 -0.03 -0.33 -0.04 7.28 6.88 3m2pB1 PHE 220 HE2 0.01 0.05 -0.33 -0.04 7.38 7.08 3m2pB1 PHE 220 HZ 0.02 0.07 -0.26 -0.04 7.32 7.11 3m2pB1 ASN 221 H 0.11 0.10 0.13 -0.55 8.53 8.33 3m2pB1 ASN 221 HA 0.08 0.15 0.66 -0.75 4.76 4.90 3m2pB1 ASN 221 HB2 0.13 -0.05 0.25 -0.04 2.88 3.16 3m2pB1 ASN 221 HB3 0.16 -0.02 -0.11 -0.04 2.79 2.77 3m2pB1 ASN 221 HD21 0.17 -0.07 -0.32 -0.04 7.03 6.77 3m2pB1 ASN 221 HD22 0.11 0.42 0.15 -0.04 7.74 8.39 3m2pB1 ILE 222 H 0.02 0.60 -0.04 -0.55 8.25 8.29 3m2pB1 ILE 222 HA 0.13 0.20 0.92 -0.75 4.18 4.67 3m2pB1 ILE 222 HB 0.15 -0.09 -0.05 -0.04 1.89 1.86 3m2pB1 ILE 222 HG12 -0.18 -0.01 -0.32 -0.04 1.49 0.95 3m2pB1 ILE 222 HG13 -0.25 0.04 -0.18 -0.04 1.21 0.78 3m2pB1 ILE 222 HG23 -0.17 0.01 -0.17 -0.04 0.93 0.56 3m2pB1 ILE 222 HD13 -0.13 0.07 -0.33 -0.04 0.88 0.45 3m2pB1 GLY 223 H 0.23 0.26 -0.05 -0.55 8.43 8.31 3m2pB1 GLY 223 HA2 0.20 0.14 0.76 -0.51 4.01 4.59 3m2pB1 GLY 223 HA3 0.18 -0.02 0.20 -0.51 4.01 3.86 3m2pB1 SER 224 H 0.19 0.01 0.10 -0.55 8.46 8.21 3m2pB1 SER 224 HA 0.17 0.27 0.89 -0.75 4.49 5.06 3m2pB1 SER 224 HB2 0.21 0.07 0.13 -0.04 3.95 4.33 3m2pB1 SER 224 HB3 0.25 -0.02 0.01 -0.04 3.93 4.13 3m2pB1 GLY 225 H 0.13 -0.03 0.05 -0.55 8.43 8.04 3m2pB1 GLY 225 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 3m2pB1 GLY 225 HA3 0.06 0.27 0.77 -0.51 4.01 4.60 3m2pB1 ASP 226 H 0.15 -0.02 -0.24 -0.55 8.40 7.73 3m2pB1 ASP 226 HA 0.07 0.20 0.59 -0.75 4.63 4.74 3m2pB1 ASP 226 HB2 0.27 0.11 0.27 -0.04 2.71 3.32 3m2pB1 ASP 226 HB3 0.21 0.02 0.15 -0.04 2.70 3.04 3m2pB1 ALA 227 H -0.03 0.42 0.07 -0.55 8.40 8.32 3m2pB1 ALA 227 HA 0.04 0.13 0.43 -0.75 4.34 4.18 3m2pB1 ALA 227 HB3 -0.22 0.01 -0.05 -0.04 1.41 1.10 3m2pB1 LEU 228 H 0.13 0.62 0.12 -0.55 8.37 8.69 3m2pB1 LEU 228 HA -0.02 0.16 0.95 -0.75 4.35 4.68 3m2pB1 LEU 228 HB2 -0.08 0.07 0.02 -0.04 1.64 1.61 3m2pB1 LEU 228 HB3 -0.16 0.01 -0.06 -0.04 1.64 1.38 3m2pB1 LEU 228 HG -0.03 -0.01 -0.25 -0.04 1.64 1.32 3m2pB1 LEU 228 HD13 -0.57 -0.01 -0.12 -0.04 0.93 0.19 3m2pB1 LEU 228 HD23 -0.04 0.03 -0.30 -0.04 0.89 0.54 3m2pB1 THR 229 H 0.00 0.12 0.14 -0.55 8.28 8.00 3m2pB1 THR 229 HA 0.06 0.52 0.68 -0.75 4.39 4.89 3m2pB1 THR 229 HB 0.07 -0.03 0.08 -0.04 4.32 4.40 3m2pB1 THR 229 HG23 0.03 0.06 -0.21 -0.04 1.22 1.06 3m2pB1 ASN 230 H 0.07 0.34 0.25 -0.55 8.53 8.64 3m2pB1 ASN 230 HA 0.03 0.07 1.14 -0.75 4.76 5.24 3m2pB1 ASN 230 HB2 0.08 0.02 -0.03 -0.04 2.88 2.91 3m2pB1 ASN 230 HB3 0.12 0.02 -0.14 -0.04 2.79 2.75 3m2pB1 ASN 230 HD21 0.04 0.04 0.09 -0.04 7.03 7.16 3m2pB1 ASN 230 HD22 0.06 0.00 0.14 -0.04 7.74 7.90 3m2pB1 TYR 231 H 0.15 0.09 -0.37 -0.55 8.29 7.61 3m2pB1 TYR 231 HA -0.03 0.11 0.38 -0.75 4.56 4.27 3m2pB1 TYR 231 HB2 -0.02 0.05 0.04 -0.04 3.06 3.09 3m2pB1 TYR 231 HB3 -0.02 -0.08 0.06 -0.04 2.98 2.89 3m2pB1 TYR 231 HD2 -0.03 -0.01 0.01 -0.04 7.15 7.08 3m2pB1 TYR 231 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 3m2pB1 GLU 232 H -0.01 0.13 -0.09 -0.55 8.60 8.07 3m2pB1 GLU 232 HA -0.29 0.04 0.35 -0.75 4.29 3.64 3m2pB1 GLU 232 HB2 -0.12 0.05 0.07 -0.04 2.09 2.06 3m2pB1 GLU 232 HB3 -0.13 -0.01 0.03 -0.04 1.99 1.84 3m2pB1 GLU 232 HG2 -0.14 0.05 0.04 -0.04 2.34 2.24 3m2pB1 GLU 232 HG3 -0.05 -0.07 0.10 -0.04 2.34 2.28 3m2pB1 VAL 233 H -0.12 0.42 -0.35 -0.55 8.24 7.63 3m2pB1 VAL 233 HA -0.42 -0.03 0.28 -0.75 4.13 3.20 3m2pB1 VAL 233 HB -0.12 0.07 -0.65 -0.04 2.12 1.37 3m2pB1 VAL 233 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.69 3m2pB1 VAL 233 HG23 -0.80 -0.01 -0.20 -0.04 0.95 -0.09 3m2pB1 ALA 234 H 0.01 0.55 0.08 -0.55 8.40 8.49 3m2pB1 ALA 234 HA -0.06 0.02 0.45 -0.75 4.34 4.00 3m2pB1 ALA 234 HB3 -0.18 0.03 0.16 -0.04 1.41 1.37 3m2pB1 ASN 235 H -0.13 0.51 -0.06 -0.55 8.53 8.31 3m2pB1 ASN 235 HA -0.09 0.01 0.35 -0.75 4.76 4.28 3m2pB1 ASN 235 HB2 -0.21 0.05 0.17 -0.04 2.88 2.86 3m2pB1 ASN 235 HB3 -0.15 -0.04 -0.02 -0.04 2.79 2.55 3m2pB1 ASN 235 HD21 -1.18 -0.03 -0.07 -0.04 7.03 5.72 3m2pB1 ASN 235 HD22 -0.54 -0.05 -0.05 -0.04 7.74 7.07 3m2pB1 THR 236 H -0.04 0.66 -0.07 -0.55 8.28 8.28 3m2pB1 THR 236 HA 0.02 -0.04 0.29 -0.75 4.39 3.90 3m2pB1 THR 236 HB 0.25 0.12 0.05 -0.04 4.32 4.71 3m2pB1 THR 236 HG23 0.15 -0.04 -0.11 -0.04 1.22 1.18 3m2pB1 ILE 237 H 0.04 0.45 -0.31 -0.55 8.25 7.88 3m2pB1 ILE 237 HA 0.06 -0.00 0.48 -0.75 4.18 3.96 3m2pB1 ILE 237 HB -0.07 0.10 0.17 -0.04 1.89 2.05 3m2pB1 ILE 237 HG12 0.03 -0.11 -0.00 -0.04 1.49 1.37 3m2pB1 ILE 237 HG13 0.16 0.36 0.12 -0.04 1.21 1.80 3m2pB1 ILE 237 HG23 -0.52 -0.01 -0.09 -0.04 0.93 0.27 3m2pB1 ILE 237 HD13 0.11 -0.03 -0.02 -0.04 0.88 0.90 3m2pB1 ASN 238 H -0.06 0.59 0.07 -0.55 8.53 8.59 3m2pB1 ASN 238 HA -0.02 -0.04 0.34 -0.75 4.76 4.28 3m2pB1 ASN 238 HB2 -0.05 0.12 0.17 -0.04 2.88 3.08 3m2pB1 ASN 238 HB3 -0.03 -0.03 -0.08 -0.04 2.79 2.61 3m2pB1 ASN 238 HD21 -0.12 -0.04 -0.05 -0.04 7.03 6.78 3m2pB1 ASN 238 HD22 -0.07 -0.07 -0.07 -0.04 7.74 7.49 3m2pB1 ASN 239 H 0.00 0.52 -0.25 -0.55 8.53 8.26 3m2pB1 ASN 239 HA -0.00 0.05 0.33 -0.75 4.76 4.38 3m2pB1 ASN 239 HB2 0.00 0.07 0.09 -0.04 2.88 3.00 3m2pB1 ASN 239 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.69 3m2pB1 ASN 239 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 3m2pB1 ASN 239 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.64 3m2pB1 ALA 240 H 0.06 0.44 -0.05 -0.55 8.40 8.31 3m2pB1 ALA 240 HA -0.09 0.03 0.40 -0.75 4.34 3.93 3m2pB1 ALA 240 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 3m2pB1 PHE 241 H 0.15 0.20 -0.65 -0.55 8.34 7.49 3m2pB1 PHE 241 HA -0.68 0.19 0.93 -0.75 4.62 4.30 3m2pB1 PHE 241 HB2 -0.03 0.13 0.04 -0.04 3.15 3.25 3m2pB1 PHE 241 HB3 0.04 -0.10 -0.01 -0.04 3.06 2.95 3m2pB1 PHE 241 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.20 3m2pB1 PHE 241 HE2 0.09 -0.04 -0.06 -0.04 7.38 7.32 3m2pB1 PHE 241 HZ 0.12 -0.06 -0.12 -0.04 7.32 7.22 3m2pB1 GLY 242 H 0.05 0.64 0.07 -0.55 8.43 8.64 3m2pB1 GLY 242 HA2 0.01 -0.00 0.40 -0.51 4.01 3.90 3m2pB1 GLY 242 HA3 0.04 0.16 0.84 -0.51 4.01 4.55 3m2pB1 ASN 243 H 0.10 0.17 -0.25 -0.55 8.53 8.01 3m2pB1 ASN 243 HA 0.02 0.05 0.13 -0.75 4.76 4.21 3m2pB1 ASN 243 HB2 0.06 0.06 0.03 -0.04 2.88 3.00 3m2pB1 ASN 243 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.76 3m2pB1 ASN 243 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.94 3m2pB1 ASN 243 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 3m2pB1 ILE 258 HA -0.01 -0.09 0.22 -0.75 4.18 3.54 3m2pB1 ILE 258 HB -0.03 -0.03 0.04 -0.04 1.89 1.83 3m2pB1 ILE 258 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.48 3m2pB1 ILE 258 HG13 -0.02 -0.01 0.05 -0.04 1.21 1.20 3m2pB1 ILE 258 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 3m2pB1 ILE 258 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 3m2pB1 HIS 259 H 0.10 0.11 0.10 -0.55 8.41 8.18 3m2pB1 HIS 259 HA 0.03 0.18 0.95 -0.75 4.63 5.04 3m2pB1 HIS 259 HB2 0.07 -0.04 0.06 -0.04 3.26 3.31 3m2pB1 HIS 259 HB3 0.09 0.08 0.02 -0.04 3.20 3.35 3m2pB1 HIS 259 HD2 0.04 -0.02 -0.06 -0.04 6.97 6.88 3m2pB1 HIS 259 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 3m2pB1 SER 260 H 0.14 0.09 0.16 -0.55 8.46 8.30 3m2pB1 SER 260 HA 0.06 0.35 0.54 -0.75 4.49 4.68 3m2pB1 SER 260 HB2 0.03 -0.02 0.18 -0.04 3.95 4.09 3m2pB1 SER 260 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.82 3m2pB1 SER 261 H 0.04 0.52 0.31 -0.55 8.46 8.78 3m2pB1 SER 261 HA -0.64 0.09 0.57 -0.75 4.49 3.76 3m2pB1 SER 261 HB2 0.45 -0.05 -0.03 -0.04 3.95 4.28 3m2pB1 SER 261 HB3 0.41 0.16 -0.13 -0.04 3.93 4.33 3m2pB1 TYR 262 H -0.94 0.46 0.04 -0.55 8.29 7.30 3m2pB1 TYR 262 HA 0.00 0.05 0.31 -0.75 4.56 4.18 3m2pB1 TYR 262 HB2 -0.05 0.00 0.02 -0.04 3.06 2.99 3m2pB1 TYR 262 HB3 -0.07 0.03 -0.05 -0.04 2.98 2.85 3m2pB1 TYR 262 HD2 -0.14 0.03 -0.29 -0.04 7.15 6.71 3m2pB1 TYR 262 HE2 -0.15 0.06 -0.13 -0.04 6.85 6.59 3m2pB1 ASP 264 HA 0.07 -0.11 0.23 -0.75 4.63 4.07 3m2pB1 ASP 264 HB2 0.04 0.07 -0.07 -0.04 2.71 2.72 3m2pB1 ASP 264 HB3 0.04 0.04 -0.09 -0.04 2.70 2.65 3m2pB1 SER 265 H 0.09 0.15 0.04 -0.55 8.46 8.19 3m2pB1 SER 265 HA 0.12 0.22 0.96 -0.75 4.49 5.04 3m2pB1 SER 265 HB2 0.13 0.01 0.02 -0.04 3.95 4.08 3m2pB1 SER 265 HB3 0.18 0.08 0.21 -0.04 3.93 4.36 3m2pB1 SER 266 H 0.07 0.16 -0.17 -0.55 8.46 7.98 3m2pB1 SER 266 HA 0.07 0.12 0.42 -0.75 4.49 4.34 3m2pB1 SER 266 HB2 0.05 -0.00 0.02 -0.04 3.95 3.98 3m2pB1 SER 266 HB3 0.05 0.09 -0.01 -0.04 3.93 4.02 3m2pB1 LYS 267 H 0.09 0.08 -0.22 -0.55 8.42 7.82 3m2pB1 LYS 267 HA 0.10 0.12 0.20 -0.75 4.32 3.99 3m2pB1 LYS 267 HB2 0.04 -0.06 0.12 -0.04 1.87 1.93 3m2pB1 LYS 267 HB3 0.11 -0.01 0.06 -0.04 1.79 1.91 3m2pB1 LYS 267 HG2 0.11 0.01 0.05 -0.04 1.46 1.60 3m2pB1 LYS 267 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 3m2pB1 LYS 267 HD2 -0.33 -0.02 0.02 -0.04 1.69 1.31 3m2pB1 LYS 267 HD3 -0.44 0.05 -0.10 -0.04 1.68 1.15 3m2pB1 LYS 267 HE2 -0.13 -0.03 0.01 -0.04 2.99 2.80 3m2pB1 LYS 267 HE3 -0.20 -0.06 0.06 -0.04 2.99 2.75 3m2pB1 ALA 268 H 0.20 0.18 -0.25 -0.55 8.40 7.98 3m2pB1 ALA 268 HA 0.24 0.13 0.50 -0.75 4.34 4.45 3m2pB1 ALA 268 HB3 0.21 0.04 0.03 -0.04 1.41 1.65 3m2pB1 LYS 269 H 0.14 0.39 0.01 -0.55 8.42 8.41 3m2pB1 LYS 269 HA 0.07 0.13 0.39 -0.75 4.32 4.17 3m2pB1 LYS 269 HB2 0.04 0.10 0.17 -0.04 1.87 2.13 3m2pB1 LYS 269 HB3 0.07 -0.00 0.14 -0.04 1.79 1.95 3m2pB1 LYS 269 HG2 0.02 -0.08 -0.02 -0.04 1.46 1.34 3m2pB1 LYS 269 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 3m2pB1 LYS 269 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 3m2pB1 LYS 269 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.59 3m2pB1 LYS 269 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.87 3m2pB1 LYS 269 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 3m2pB1 GLU 270 H 0.12 -0.05 -1.21 -0.55 8.60 6.92 3m2pB1 GLU 270 HA 0.06 0.19 0.81 -0.75 4.29 4.60 3m2pB1 GLU 270 HB2 0.07 0.03 -0.11 -0.04 2.09 2.05 3m2pB1 GLU 270 HB3 0.09 0.05 0.02 -0.04 1.99 2.11 3m2pB1 GLU 270 HG2 0.06 0.02 -0.11 -0.04 2.34 2.27 3m2pB1 GLU 270 HG3 0.05 -0.00 0.04 -0.04 2.34 2.39 3m2pB1 LEU 271 H 0.14 0.22 0.17 -0.55 8.37 8.36 3m2pB1 LEU 271 HA 0.09 0.22 0.94 -0.75 4.35 4.85 3m2pB1 LEU 271 HB2 0.33 0.09 0.11 -0.04 1.64 2.13 3m2pB1 LEU 271 HB3 0.20 0.01 0.13 -0.04 1.64 1.94 3m2pB1 LEU 271 HG 0.13 -0.06 -0.10 -0.04 1.64 1.57 3m2pB1 LEU 271 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.02 3m2pB1 LEU 271 HD23 0.08 0.03 -0.00 -0.04 0.89 0.96 3m2pB1 LEU 272 H 0.09 0.05 0.13 -0.55 8.37 8.09 3m2pB1 LEU 272 HA 0.01 0.25 0.76 -0.75 4.35 4.61 3m2pB1 LEU 272 HB2 -0.02 -0.07 0.09 -0.04 1.64 1.61 3m2pB1 LEU 272 HB3 0.06 -0.06 -0.14 -0.04 1.64 1.46 3m2pB1 LEU 272 HG -0.18 0.08 -0.12 -0.04 1.64 1.38 3m2pB1 LEU 272 HD13 -0.37 0.03 -0.14 -0.04 0.93 0.41 3m2pB1 LEU 272 HD23 -0.64 -0.04 -0.12 -0.04 0.89 0.04 3m2pB1 ASP 273 H 0.11 -0.11 -0.11 -0.55 8.40 7.74 3m2pB1 ASP 273 HA 0.09 0.13 0.15 -0.75 4.63 4.25 3m2pB1 ASP 273 HB2 0.12 -0.02 -0.20 -0.04 2.71 2.57 3m2pB1 ASP 273 HB3 0.29 0.16 0.19 -0.04 2.70 3.30 3m2pB1 PHE 274 H 0.18 0.23 -0.31 -0.55 8.34 7.88 3m2pB1 PHE 274 HA -0.32 0.25 0.74 -0.75 4.62 4.54 3m2pB1 PHE 274 HB2 -0.09 0.10 -0.18 -0.04 3.15 2.93 3m2pB1 PHE 274 HB3 -0.03 -0.11 -0.17 -0.04 3.06 2.71 3m2pB1 PHE 274 HD2 -0.22 0.02 -0.22 -0.04 7.28 6.82 3m2pB1 PHE 274 HE2 -0.03 0.03 -0.16 -0.04 7.38 7.17 3m2pB1 PHE 274 HZ 0.01 -0.12 -0.25 -0.04 7.32 6.92 3m2pB1 SER 275 H -1.01 0.38 0.15 -0.55 8.46 7.43 3m2pB1 SER 275 HA -0.60 0.00 0.32 -0.75 4.49 3.45 3m2pB1 SER 275 HB2 -0.22 0.06 -0.04 -0.04 3.95 3.70 3m2pB1 SER 275 HB3 -0.17 0.01 0.15 -0.04 3.93 3.88 3m2pB1 THR 276 H -0.27 0.13 0.13 -0.55 8.28 7.71 3m2pB1 THR 276 HA -0.21 0.05 0.39 -0.75 4.39 3.87 3m2pB1 THR 276 HB 0.15 -0.14 0.11 -0.04 4.32 4.40 3m2pB1 THR 276 HG23 0.22 -0.01 -0.01 -0.04 1.22 1.37 3m2pB1 ASP 277 H 0.05 0.05 0.20 -0.55 8.40 8.14 3m2pB1 ASP 277 HA -0.14 0.18 0.57 -0.75 4.63 4.49 3m2pB1 ASP 277 HB2 -0.09 -0.12 0.10 -0.04 2.71 2.56 3m2pB1 ASP 277 HB3 -0.45 0.02 -0.00 -0.04 2.70 2.23 3m2pB1 TYR 278 H 0.35 -0.04 0.01 -0.55 8.29 8.06 3m2pB1 TYR 278 HA 0.03 0.21 0.74 -0.75 4.56 4.79 3m2pB1 TYR 278 HB2 0.14 -0.10 -0.01 -0.04 3.06 3.05 3m2pB1 TYR 278 HB3 -0.00 -0.01 0.02 -0.04 2.98 2.95 3m2pB1 TYR 278 HD2 0.08 -0.05 -0.15 -0.04 7.15 6.98 3m2pB1 TYR 278 HE2 0.08 0.07 -0.08 -0.04 6.85 6.89 3m2pB1 ASN 279 H 0.13 0.08 0.18 -0.55 8.53 8.38 3m2pB1 ASN 279 HA 0.18 0.25 0.61 -0.75 4.76 5.05 3m2pB1 ASN 279 HB2 0.12 -0.05 0.17 -0.04 2.88 3.08 3m2pB1 ASN 279 HB3 0.08 0.20 0.07 -0.04 2.79 3.10 3m2pB1 ASN 279 HD21 0.03 0.06 0.01 -0.04 7.03 7.09 3m2pB1 ASN 279 HD22 0.03 0.13 0.00 -0.04 7.74 7.87 3m2pB1 PHE 280 H 0.28 0.22 0.11 -0.55 8.34 8.39 3m2pB1 PHE 280 HA 0.09 0.06 0.24 -0.75 4.62 4.26 3m2pB1 PHE 280 HB2 0.04 0.02 0.12 -0.04 3.15 3.28 3m2pB1 PHE 280 HB3 -0.02 0.03 0.03 -0.04 3.06 3.06 3m2pB1 PHE 280 HD2 -0.20 -0.00 -0.12 -0.04 7.28 6.92 3m2pB1 PHE 280 HE2 -0.76 0.07 -0.05 -0.04 7.38 6.60 3m2pB1 PHE 280 HZ -0.47 0.08 -0.04 -0.04 7.32 6.84 3m2pB1 ALA 281 H 0.13 0.03 -0.30 -0.55 8.40 7.72 3m2pB1 ALA 281 HA 0.03 0.16 0.40 -0.75 4.34 4.17 3m2pB1 ALA 281 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3m2pB1 THR 282 H 0.05 0.00 -0.11 -0.55 8.28 7.68 3m2pB1 THR 282 HA 0.03 0.16 0.47 -0.75 4.39 4.31 3m2pB1 THR 282 HB 0.15 -0.16 0.16 -0.04 4.32 4.44 3m2pB1 THR 282 HG23 0.09 0.05 -0.01 -0.04 1.22 1.31 3m2pB1 ALA 283 H -0.05 0.41 -0.18 -0.55 8.40 8.03 3m2pB1 ALA 283 HA -0.41 0.10 0.46 -0.75 4.34 3.74 3m2pB1 ALA 283 HB3 -0.74 -0.01 -0.01 -0.04 1.41 0.60 3m2pB1 VAL 284 H -0.28 0.41 -0.11 -0.55 8.24 7.70 3m2pB1 VAL 284 HA -0.06 0.04 0.52 -0.75 4.13 3.88 3m2pB1 VAL 284 HB -0.13 0.10 0.15 -0.04 2.12 2.20 3m2pB1 VAL 284 HG13 0.28 0.03 -0.18 -0.04 0.97 1.06 3m2pB1 VAL 284 HG23 -0.55 0.00 0.01 -0.04 0.95 0.37 3m2pB1 GLU 285 H -0.05 0.37 -0.14 -0.55 8.60 8.24 3m2pB1 GLU 285 HA -0.07 0.12 0.39 -0.75 4.29 3.97 3m2pB1 GLU 285 HB2 -0.00 0.12 0.14 -0.04 2.09 2.31 3m2pB1 GLU 285 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.94 3m2pB1 GLU 285 HG2 -0.05 0.03 0.11 -0.04 2.34 2.39 3m2pB1 GLU 285 HG3 -0.02 0.16 0.16 -0.04 2.34 2.60 3m2pB1 GLU 286 H -0.05 0.15 -0.60 -0.55 8.60 7.55 3m2pB1 GLU 286 HA -0.02 0.06 0.43 -0.75 4.29 4.02 3m2pB1 GLU 286 HB2 0.05 -0.00 0.07 -0.04 2.09 2.17 3m2pB1 GLU 286 HB3 -0.12 0.06 0.14 -0.04 1.99 2.04 3m2pB1 GLU 286 HG2 -0.01 0.00 -0.25 -0.04 2.34 2.04 3m2pB1 GLU 286 HG3 -0.00 0.01 0.00 -0.04 2.34 2.32 3m2pB1 ILE 287 H -0.04 0.41 -0.01 -0.55 8.25 8.07 3m2pB1 ILE 287 HA 0.04 -0.04 0.40 -0.75 4.18 3.82 3m2pB1 ILE 287 HB 0.22 0.06 0.15 -0.04 1.89 2.28 3m2pB1 ILE 287 HG12 0.17 -0.13 -0.07 -0.04 1.49 1.42 3m2pB1 ILE 287 HG13 -0.11 0.54 0.14 -0.04 1.21 1.74 3m2pB1 ILE 287 HG23 0.37 0.00 -0.06 -0.04 0.93 1.20 3m2pB1 ILE 287 HD13 0.18 0.01 -0.12 -0.04 0.88 0.92 3m2pB1 HIS 288 H 0.02 0.57 -0.14 -0.55 8.41 8.32 3m2pB1 HIS 288 HA -0.48 -0.00 0.39 -0.75 4.63 3.78 3m2pB1 HIS 288 HB2 -1.24 -0.07 0.02 -0.04 3.26 1.94 3m2pB1 HIS 288 HB3 -0.38 0.15 0.17 -0.04 3.20 3.09 3m2pB1 HIS 288 HD2 -0.21 -0.08 0.02 -0.04 6.97 6.66 3m2pB1 HIS 288 HE1 -0.12 0.02 0.13 -0.04 7.75 7.73 3m2pB1 LEU 289 H -0.06 0.32 -0.07 -0.55 8.37 8.01 3m2pB1 LEU 289 HA -0.20 0.00 0.38 -0.75 4.35 3.78 3m2pB1 LEU 289 HB2 -0.06 0.08 0.17 -0.04 1.64 1.79 3m2pB1 LEU 289 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.42 3m2pB1 LEU 289 HG -0.02 -0.07 0.04 -0.04 1.64 1.55 3m2pB1 LEU 289 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 3m2pB1 LEU 289 HD23 0.04 0.08 0.09 -0.04 0.89 1.07 3m2pB1 LEU 290 H -0.15 0.38 -0.36 -0.55 8.37 7.69 3m2pB1 LEU 290 HA -0.20 -0.02 0.20 -0.75 4.35 3.57 3m2pB1 LEU 290 HB2 -0.64 0.09 0.16 -0.04 1.64 1.22 3m2pB1 LEU 290 HB3 -1.27 -0.11 0.11 -0.04 1.64 0.33 3m2pB1 LEU 290 HG -0.21 0.39 0.06 -0.04 1.64 1.85 3m2pB1 LEU 290 HD13 -0.35 -0.06 -0.05 -0.04 0.93 0.42 3m2pB1 LEU 290 HD23 -0.21 -0.03 -0.06 -0.04 0.89 0.56 3m2pB1 ARG 292 HA -0.05 -0.10 0.25 -0.75 4.34 3.68 3m2pB1 ARG 292 HB2 -0.10 0.03 0.09 -0.04 1.90 1.88 3m2pB1 ARG 292 HB3 -0.09 -0.12 0.17 -0.04 1.80 1.72 3m2pB1 ARG 292 HG2 -0.33 -0.07 0.08 -0.04 1.67 1.30 3m2pB1 ARG 292 HG3 -0.36 0.33 0.13 -0.04 1.67 1.74 3m2pB1 ARG 292 HD2 -0.49 -0.03 -0.08 -0.04 3.22 2.58 3m2pB1 ARG 292 HD3 -0.16 -0.04 0.05 -0.04 3.22 3.03 3m2pB1 GLY 293 H 0.04 0.28 0.65 -0.55 8.43 8.85 3m2pB1 GLY 293 HA2 0.01 0.15 0.72 -0.51 4.01 4.38 3m2pB1 GLY 293 HA3 0.02 0.03 0.19 -0.51 4.01 3.74