============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 1 0.840 -5.638 53.317 108.231 -99.200 -91.000 TYR 3 0.840 -16.826 58.571 110.452 -99.200 -91.000 HIS 14 0.900 -17.591 51.116 128.300 -99.200 -91.000 HIS 16 0.900 -12.634 48.083 120.017 -99.200 -91.000 TRP 17 1.040 -19.932 50.923 120.131 -99.200 -91.000 TRP6 17 1.020 -20.855 49.981 122.069 -99.200 -91.000 TYR 20 0.840 -22.535 53.728 115.226 -99.200 -91.000 PHE 26 1.000 -33.261 71.734 115.364 -99.200 -91.000 PHE 33 1.000 -27.425 56.485 124.590 -99.200 -91.000 PHE 35 1.000 -23.614 53.745 120.634 -99.200 -91.000 HIS 66 0.900 -24.197 38.854 127.902 -99.200 -91.000 PHE 85 1.000 -32.180 63.158 134.282 -99.200 -91.000 TRP 112 1.040 -33.847 67.039 136.323 -99.200 -91.000 TRP6 112 1.020 -35.877 68.210 136.169 -99.200 -91.000 TRP 140 1.040 -39.560 68.534 125.536 -99.200 -91.000 TRP6 140 1.020 -37.345 69.271 125.706 -99.200 -91.000 HIS 145 0.900 -48.759 76.059 126.541 -99.200 -91.000 HIS 153 0.900 -39.744 72.613 119.537 -99.200 -91.000 TRP 155 1.040 -31.715 72.668 120.008 -99.200 -91.000 TRP6 155 1.020 -32.791 74.532 119.099 -99.200 -91.000 TYR 169 0.840 -34.676 79.046 108.364 -99.200 -91.000 TRP 179 1.040 -29.903 60.186 92.013 -99.200 -91.000 TRP6 179 1.020 -29.772 58.263 93.368 -99.200 -91.000 TRP 195 1.040 -44.398 65.894 97.546 -99.200 -91.000 TRP6 195 1.020 -43.213 64.241 96.376 -99.200 -91.000 PHE 201 1.000 -56.526 70.944 108.176 -99.200 -91.000 PHE 206 1.000 -55.584 79.221 112.636 -99.200 -91.000 HIS 211 0.900 -56.346 91.076 130.440 -99.200 -91.000 HIS 213 0.900 -63.992 80.550 121.352 -99.200 -91.000 TRP 217 1.040 -55.997 85.926 110.367 -99.200 -91.000 TRP6 217 1.020 -54.557 84.122 109.912 -99.200 -91.000 TYR 219 0.840 -54.003 79.700 105.243 -99.200 -91.000 HIS 227 0.900 -66.345 72.792 102.779 -99.200 -91.000 TRP 252 1.040 -51.571 71.696 111.011 -99.200 -91.000 TRP6 252 1.020 -53.453 73.123 111.177 -99.200 -91.000 PHE 257 1.000 -40.472 68.138 100.370 -99.200 -91.000 HIS 266 0.900 -21.612 58.154 111.197 -99.200 -91.000 TRP 274 1.040 -23.787 64.439 107.517 -99.200 -91.000 TRP6 274 1.020 -24.169 66.088 105.901 -99.200 -91.000 HIS 281 0.900 -27.110 73.700 96.096 -99.200 -91.000 HIS 287 0.900 -37.798 63.985 92.113 -99.200 -91.000 PHE 293 1.000 -34.766 70.584 99.748 -99.200 -91.000 PHE 294 1.000 -33.635 73.941 109.942 -99.200 -91.000 PHE 300 1.000 -23.966 61.463 113.592 -99.200 -91.000 TRP 320 1.040 -39.023 74.324 113.623 -99.200 -91.000 TRP6 320 1.020 -36.967 74.288 114.830 -99.200 -91.000 TYR 325 0.840 -30.739 83.180 115.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d37A1 TYR 6 HA -0.05 -0.03 0.19 -0.75 4.56 3.91 3d37A1 TYR 6 HB2 -0.02 -0.04 -0.02 -0.04 3.06 2.94 3d37A1 TYR 6 HB3 -0.03 -0.01 0.02 -0.04 2.98 2.92 3d37A1 TYR 6 HD2 -0.02 -0.00 0.03 -0.04 7.15 7.12 3d37A1 TYR 6 HE2 -0.01 -0.00 0.01 -0.04 6.85 6.80 3d37A1 GLY 7 H 0.03 0.16 0.03 -0.55 8.43 8.11 3d37A1 GLY 7 HA2 -0.18 0.14 0.53 -0.51 4.01 3.99 3d37A1 GLY 7 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.84 3d37A1 TYR 8 H 0.06 0.10 0.12 -0.55 8.29 8.01 3d37A1 TYR 8 HA 0.02 0.13 0.56 -0.75 4.56 4.52 3d37A1 TYR 8 HB2 0.11 -0.01 0.03 -0.04 3.06 3.15 3d37A1 TYR 8 HB3 0.06 0.02 -0.14 -0.04 2.98 2.88 3d37A1 TYR 8 HD2 -0.05 0.02 -0.02 -0.04 7.15 7.07 3d37A1 TYR 8 HE2 -0.09 0.04 -0.02 -0.04 6.85 6.74 3d37A1 ALA 9 H 0.10 0.17 0.18 -0.55 8.40 8.30 3d37A1 ALA 9 HA 0.09 0.14 0.81 -0.75 4.34 4.62 3d37A1 ALA 9 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 3d37A1 VAL 10 H 0.17 0.25 0.13 -0.55 8.24 8.24 3d37A1 VAL 10 HA 0.02 0.37 1.06 -0.75 4.13 4.83 3d37A1 VAL 10 HB 0.27 -0.05 0.08 -0.04 2.12 2.39 3d37A1 VAL 10 HG13 -0.30 0.01 -0.16 -0.04 0.97 0.49 3d37A1 VAL 10 HG23 0.11 0.01 -0.21 -0.04 0.95 0.81 3d37A1 SER 11 H -0.01 0.60 0.29 -0.55 8.46 8.80 3d37A1 SER 11 HA 0.29 0.38 1.00 -0.75 4.49 5.42 3d37A1 SER 11 HB2 0.02 -0.03 -0.15 -0.04 3.95 3.75 3d37A1 SER 11 HB3 0.00 -0.05 -0.32 -0.04 3.93 3.52 3d37A1 VAL 12 H 0.16 0.62 0.27 -0.55 8.24 8.74 3d37A1 VAL 12 HA -0.29 0.23 0.88 -0.75 4.13 4.20 3d37A1 VAL 12 HB 0.01 -0.01 0.16 -0.04 2.12 2.23 3d37A1 VAL 12 HG13 -0.21 -0.00 -0.21 -0.04 0.97 0.50 3d37A1 VAL 12 HG23 -1.24 -0.01 -0.14 -0.04 0.95 -0.47 3d37A1 ARG 13 H -0.08 0.72 0.20 -0.55 8.46 8.75 3d37A1 ARG 13 HA 0.04 0.30 0.76 -0.75 4.34 4.69 3d37A1 ARG 13 HB2 -0.03 -0.02 -0.07 -0.04 1.90 1.74 3d37A1 ARG 13 HB3 -0.02 -0.08 0.09 -0.04 1.80 1.74 3d37A1 ARG 13 HG2 0.00 -0.09 -0.35 -0.04 1.67 1.18 3d37A1 ARG 13 HG3 -0.01 0.04 -0.37 -0.04 1.67 1.29 3d37A1 ARG 13 HD2 -0.01 -0.01 -0.13 -0.04 3.22 3.02 3d37A1 ARG 13 HD3 -0.01 -0.00 -0.16 -0.04 3.22 3.01 3d37A1 VAL 14 H 0.12 0.76 0.19 -0.55 8.24 8.77 3d37A1 VAL 14 HA 0.03 0.23 0.86 -0.75 4.13 4.49 3d37A1 VAL 14 HB 0.13 0.00 0.05 -0.04 2.12 2.26 3d37A1 VAL 14 HG13 0.04 0.02 -0.14 -0.04 0.97 0.85 3d37A1 VAL 14 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.65 3d37A1 GLY 15 H 0.04 0.21 0.08 -0.55 8.43 8.21 3d37A1 GLY 15 HA2 0.03 0.04 0.36 -0.51 4.01 3.93 3d37A1 GLY 15 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 3d37A1 GLY 16 H 0.02 0.09 -0.15 -0.55 8.43 7.83 3d37A1 GLY 16 HA2 -0.00 -0.00 0.20 -0.51 4.01 3.70 3d37A1 GLY 16 HA3 -0.00 0.06 0.18 -0.51 4.01 3.74 3d37A1 LYS 17 H 0.02 0.33 -1.25 -0.55 8.42 6.96 3d37A1 LYS 17 HA -0.07 0.03 0.50 -0.75 4.32 4.02 3d37A1 LYS 17 HB2 -0.01 0.11 0.11 -0.04 1.87 2.04 3d37A1 LYS 17 HB3 0.05 0.18 0.13 -0.04 1.79 2.10 3d37A1 LYS 17 HG2 -0.46 0.01 -0.18 -0.04 1.46 0.79 3d37A1 LYS 17 HG3 -0.15 -0.05 0.03 -0.04 1.46 1.25 3d37A1 LYS 17 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 3d37A1 LYS 17 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 3d37A1 LYS 17 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 3d37A1 LYS 17 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 3d37A1 GLU 18 H -0.15 0.17 0.17 -0.55 8.60 8.24 3d37A1 GLU 18 HA -0.05 0.09 0.59 -0.75 4.29 4.17 3d37A1 GLU 18 HB2 -0.13 -0.01 0.07 -0.04 2.09 1.98 3d37A1 GLU 18 HB3 -0.08 -0.03 -0.14 -0.04 1.99 1.69 3d37A1 GLU 18 HG2 -0.07 0.06 -0.00 -0.04 2.34 2.29 3d37A1 GLU 18 HG3 -0.06 -0.01 -0.05 -0.04 2.34 2.18 3d37A1 HIS 19 H 0.12 0.54 0.20 -0.55 8.41 8.73 3d37A1 HIS 19 HA -0.13 0.13 0.90 -0.75 4.63 4.77 3d37A1 HIS 19 HB2 0.19 -0.01 0.21 -0.04 3.26 3.61 3d37A1 HIS 19 HB3 -0.06 0.01 0.01 -0.04 3.20 3.12 3d37A1 HIS 19 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.85 3d37A1 HIS 19 HE1 0.01 0.08 -0.08 -0.04 7.75 7.72 3d37A1 ARG 20 H -0.35 0.22 0.13 -0.55 8.46 7.90 3d37A1 ARG 20 HA -0.17 0.32 0.63 -0.75 4.34 4.37 3d37A1 ARG 20 HB2 -0.33 -0.02 -0.19 -0.04 1.90 1.33 3d37A1 ARG 20 HB3 -0.97 0.05 -0.03 -0.04 1.80 0.80 3d37A1 ARG 20 HG2 -0.51 0.02 0.00 -0.04 1.67 1.14 3d37A1 ARG 20 HG3 -0.21 -0.01 0.11 -0.04 1.67 1.52 3d37A1 ARG 20 HD2 -0.08 -0.06 -0.15 -0.04 3.22 2.89 3d37A1 ARG 20 HD3 -0.08 -0.00 -0.33 -0.04 3.22 2.77 3d37A1 HIS 21 H -0.26 0.15 0.19 -0.55 8.41 7.94 3d37A1 HIS 21 HA -0.07 0.05 0.33 -0.75 4.63 4.18 3d37A1 HIS 21 HB2 -0.29 0.19 -0.13 -0.04 3.26 2.99 3d37A1 HIS 21 HB3 -0.13 -0.01 0.13 -0.04 3.20 3.15 3d37A1 HIS 21 HD2 -0.03 0.04 0.02 -0.04 6.97 6.96 3d37A1 HIS 21 HE1 -0.07 0.02 -0.03 -0.04 7.75 7.62 3d37A1 TRP 22 H 0.04 0.03 -0.01 -0.55 7.97 7.48 3d37A1 TRP 22 HA 0.19 0.05 0.47 -0.75 4.62 4.58 3d37A1 TRP 22 HB2 0.46 -0.04 -0.06 -0.04 3.23 3.54 3d37A1 TRP 22 HB3 0.39 0.12 0.05 -0.04 3.23 3.75 3d37A1 TRP 22 HD1 0.22 -0.00 -0.01 -0.04 7.22 7.39 3d37A1 TRP 22 HE1 -0.18 0.13 0.06 -0.04 10.20 10.17 3d37A1 TRP 22 HE3 0.24 0.02 -0.50 -0.04 7.59 7.30 3d37A1 TRP 22 HZ2 -0.23 0.02 -0.09 -0.04 7.44 7.10 3d37A1 TRP 22 HZ3 0.12 0.02 -0.24 -0.04 7.13 6.99 3d37A1 TRP 22 HH2 -0.06 -0.00 -0.13 -0.04 7.19 6.95 3d37A1 GLU 23 H 0.34 0.30 0.54 -0.55 8.60 9.23 3d37A1 GLU 23 HA 0.16 0.21 1.02 -0.75 4.29 4.93 3d37A1 GLU 23 HB2 0.09 -0.01 0.12 -0.04 2.09 2.25 3d37A1 GLU 23 HB3 0.12 -0.08 0.15 -0.04 1.99 2.14 3d37A1 GLU 23 HG2 0.15 -0.12 -0.19 -0.04 2.34 2.14 3d37A1 GLU 23 HG3 0.13 0.06 -0.21 -0.04 2.34 2.29 3d37A1 ARG 24 H 0.28 0.47 0.28 -0.55 8.46 8.94 3d37A1 ARG 24 HA -0.09 0.17 0.38 -0.75 4.34 4.05 3d37A1 ARG 24 HB2 -0.04 0.19 0.29 -0.04 1.90 2.30 3d37A1 ARG 24 HB3 0.03 -0.06 -0.19 -0.04 1.80 1.53 3d37A1 ARG 24 HG2 0.08 -0.09 0.01 -0.04 1.67 1.63 3d37A1 ARG 24 HG3 0.01 0.03 -0.16 -0.04 1.67 1.51 3d37A1 ARG 24 HD2 0.01 -0.00 -0.08 -0.04 3.22 3.11 3d37A1 ARG 24 HD3 -0.01 0.01 0.00 -0.04 3.22 3.19 3d37A1 TYR 25 H -0.37 0.42 0.38 -0.55 8.29 8.17 3d37A1 TYR 25 HA -0.33 0.23 0.35 -0.75 4.56 4.06 3d37A1 TYR 25 HB2 -1.23 0.02 0.13 -0.04 3.06 1.95 3d37A1 TYR 25 HB3 -0.66 0.02 0.28 -0.04 2.98 2.58 3d37A1 TYR 25 HD2 0.02 0.07 -0.39 -0.04 7.15 6.80 3d37A1 TYR 25 HE2 0.15 0.00 -0.28 -0.04 6.85 6.69 3d37A1 ASP 26 H -0.26 0.61 0.35 -0.55 8.40 8.54 3d37A1 ASP 26 HA -0.01 0.31 0.83 -0.75 4.63 5.00 3d37A1 ASP 26 HB2 -0.11 -0.06 0.11 -0.04 2.71 2.61 3d37A1 ASP 26 HB3 -0.09 0.00 -0.05 -0.04 2.70 2.52 3d37A1 ILE 27 H -0.00 0.68 0.26 -0.55 8.25 8.63 3d37A1 ILE 27 HA -0.03 0.21 1.07 -0.75 4.18 4.67 3d37A1 ILE 27 HB 0.14 -0.06 0.22 -0.04 1.89 2.14 3d37A1 ILE 27 HG12 -0.15 -0.00 -0.11 -0.04 1.49 1.19 3d37A1 ILE 27 HG13 -0.29 -0.11 -0.47 -0.04 1.21 0.30 3d37A1 ILE 27 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 3d37A1 ILE 27 HD13 -0.26 -0.00 -0.14 -0.04 0.88 0.44 3d37A1 ASP 28 H -0.06 0.77 0.34 -0.55 8.40 8.89 3d37A1 ASP 28 HA -0.18 0.29 1.20 -0.75 4.63 5.18 3d37A1 ASP 28 HB2 -0.11 -0.05 -0.10 -0.04 2.71 2.40 3d37A1 ASP 28 HB3 -0.11 -0.05 0.13 -0.04 2.70 2.63 3d37A1 SER 29 H -0.24 0.71 0.46 -0.55 8.46 8.84 3d37A1 SER 29 HA -0.14 0.10 0.85 -0.75 4.49 4.54 3d37A1 SER 29 HB2 -0.27 -0.01 0.14 -0.04 3.95 3.77 3d37A1 SER 29 HB3 -0.20 0.04 0.11 -0.04 3.93 3.85 3d37A1 ASP 30 H -0.18 0.34 0.16 -0.55 8.40 8.17 3d37A1 ASP 30 HA -0.32 0.23 1.04 -0.75 4.63 4.83 3d37A1 ASP 30 HB2 -0.16 0.00 -0.31 -0.04 2.71 2.20 3d37A1 ASP 30 HB3 -0.11 0.02 0.01 -0.04 2.70 2.58 3d37A1 PHE 31 H -0.33 0.59 0.32 -0.55 8.34 8.37 3d37A1 PHE 31 HA -0.07 0.13 0.54 -0.75 4.62 4.46 3d37A1 PHE 31 HB2 -0.78 -0.05 0.14 -0.04 3.15 2.42 3d37A1 PHE 31 HB3 -0.58 0.03 -0.05 -0.04 3.06 2.42 3d37A1 PHE 31 HD2 -0.68 0.00 0.00 -0.04 7.28 6.57 3d37A1 PHE 31 HE2 -1.41 -0.01 -0.11 -0.04 7.38 5.81 3d37A1 PHE 31 HZ -0.31 0.05 -0.28 -0.04 7.32 6.74 3d37A1 LEU 32 H -0.06 -0.06 -0.20 -0.55 8.37 7.51 3d37A1 LEU 32 HA 0.17 0.22 0.58 -0.75 4.35 4.56 3d37A1 LEU 32 HB2 -0.04 -0.05 0.01 -0.04 1.64 1.51 3d37A1 LEU 32 HB3 0.04 0.01 -0.01 -0.04 1.64 1.65 3d37A1 LEU 32 HG -0.28 -0.08 -0.08 -0.04 1.64 1.15 3d37A1 LEU 32 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.75 3d37A1 LEU 32 HD23 -0.16 0.03 -0.13 -0.04 0.89 0.59 3d37A1 ILE 33 H -0.01 -0.06 -0.16 -0.55 8.25 7.47 3d37A1 ILE 33 HA 0.03 0.12 0.56 -0.75 4.18 4.14 3d37A1 ILE 33 HB -0.06 -0.04 -0.01 -0.04 1.89 1.74 3d37A1 ILE 33 HG12 -0.03 0.05 -0.06 -0.04 1.49 1.41 3d37A1 ILE 33 HG13 -0.03 -0.10 -0.09 -0.04 1.21 0.95 3d37A1 ILE 33 HG23 -0.08 0.00 -0.14 -0.04 0.93 0.67 3d37A1 ILE 33 HD13 -0.08 -0.00 -0.07 -0.04 0.88 0.68 3d37A1 PRO 34 HA -0.23 0.15 0.27 -0.51 4.44 4.12 3d37A1 PRO 34 HB2 -0.49 -0.09 0.10 -0.04 2.28 1.76 3d37A1 PRO 34 HB3 -1.55 -0.02 0.02 -0.04 2.02 0.43 3d37A1 PRO 34 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.04 3d37A1 PRO 34 HG3 0.22 0.10 0.08 -0.04 2.03 2.39 3d37A1 PRO 34 HD2 -0.06 0.02 0.16 -0.04 3.68 3.75 3d37A1 PRO 34 HD3 0.08 0.26 0.32 -0.04 3.65 4.27 3d37A1 ALA 35 H -0.29 0.14 -0.12 -0.55 8.40 7.58 3d37A1 ALA 35 HA -0.32 0.02 0.74 -0.75 4.34 4.03 3d37A1 ALA 35 HB3 -0.26 -0.00 -0.01 -0.04 1.41 1.10 3d37A1 ASP 36 H -0.10 0.11 0.23 -0.55 8.40 8.09 3d37A1 ASP 36 HA -0.09 0.12 0.65 -0.75 4.63 4.56 3d37A1 ASP 36 HB2 -0.01 -0.15 0.20 -0.04 2.71 2.71 3d37A1 ASP 36 HB3 -0.04 0.21 0.31 -0.04 2.70 3.14 3d37A1 SER 37 H -0.07 0.54 0.43 -0.55 8.46 8.82 3d37A1 SER 37 HA -0.09 0.15 1.05 -0.75 4.49 4.84 3d37A1 SER 37 HB2 -0.20 0.06 0.21 -0.04 3.95 3.97 3d37A1 SER 37 HB3 -0.15 0.05 -0.06 -0.04 3.93 3.73 3d37A1 PHE 38 H -0.43 0.61 0.37 -0.55 8.34 8.33 3d37A1 PHE 38 HA -0.15 0.33 1.02 -0.75 4.62 5.07 3d37A1 PHE 38 HB2 -0.00 -0.00 -0.00 -0.04 3.15 3.10 3d37A1 PHE 38 HB3 -0.01 0.02 -0.19 -0.04 3.06 2.84 3d37A1 PHE 38 HD2 0.12 0.02 -0.44 -0.04 7.28 6.94 3d37A1 PHE 38 HE2 -0.01 0.04 -0.40 -0.04 7.38 6.97 3d37A1 PHE 38 HZ -0.02 0.03 -0.53 -0.04 7.32 6.76 3d37A1 ASP 39 H -0.20 0.47 0.31 -0.55 8.40 8.43 3d37A1 ASP 39 HA -0.03 0.28 0.93 -0.75 4.63 5.06 3d37A1 ASP 39 HB2 -0.12 -0.01 -0.17 -0.04 2.71 2.37 3d37A1 ASP 39 HB3 -0.12 -0.07 0.09 -0.04 2.70 2.56 3d37A1 PHE 40 H 0.11 0.67 0.39 -0.55 8.34 8.95 3d37A1 PHE 40 HA -0.13 0.25 1.06 -0.75 4.62 5.05 3d37A1 PHE 40 HB2 -0.63 -0.03 0.08 -0.04 3.15 2.53 3d37A1 PHE 40 HB3 -1.70 0.03 -0.04 -0.04 3.06 1.31 3d37A1 PHE 40 HD2 -0.91 0.01 -0.15 -0.04 7.28 6.19 3d37A1 PHE 40 HE2 -0.63 -0.01 -0.19 -0.04 7.38 6.51 3d37A1 PHE 40 HZ -0.46 -0.01 -0.17 -0.04 7.32 6.64 3d37A1 VAL 41 H 0.29 0.64 0.37 -0.55 8.24 8.99 3d37A1 VAL 41 HA 0.30 0.35 1.11 -0.75 4.13 5.15 3d37A1 VAL 41 HB 0.15 -0.09 0.10 -0.04 2.12 2.24 3d37A1 VAL 41 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.90 3d37A1 VAL 41 HG23 0.08 -0.01 -0.21 -0.04 0.95 0.77 3d37A1 ILE 42 H 0.37 0.61 0.38 -0.55 8.25 9.06 3d37A1 ILE 42 HA 0.23 -0.10 0.65 -0.75 4.18 4.21 3d37A1 ILE 42 HB 0.05 0.07 0.13 -0.04 1.89 2.10 3d37A1 ILE 42 HG12 -0.07 0.09 0.06 -0.04 1.49 1.53 3d37A1 ILE 42 HG13 0.04 -0.10 -0.05 -0.04 1.21 1.05 3d37A1 ILE 42 HG23 0.10 -0.00 0.05 -0.04 0.93 1.04 3d37A1 ILE 42 HD13 0.05 0.01 0.13 -0.04 0.88 1.03 3d37A1 GLY 43 H 0.09 0.18 0.05 -0.55 8.43 8.21 3d37A1 GLY 43 HA2 0.07 0.40 1.17 -0.51 4.01 5.14 3d37A1 GLY 43 HA3 0.07 -0.04 0.41 -0.51 4.01 3.94 3d37A1 ARG 44 H 0.05 0.25 -0.02 -0.55 8.46 8.19 3d37A1 ARG 44 HA 0.02 0.23 0.61 -0.75 4.34 4.45 3d37A1 ARG 44 HB2 0.00 0.01 0.06 -0.04 1.90 1.94 3d37A1 ARG 44 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 3d37A1 ARG 44 HG2 0.01 0.10 -0.08 -0.04 1.67 1.66 3d37A1 ARG 44 HG3 0.02 -0.22 -0.37 -0.04 1.67 1.07 3d37A1 ARG 44 HD2 -0.04 -0.00 0.00 -0.04 3.22 3.14 3d37A1 ARG 44 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 3d37A1 PRO 52 HA 0.00 -0.09 0.20 -0.51 4.44 4.05 3d37A1 PRO 52 HB2 0.02 0.03 -0.16 -0.04 2.28 2.13 3d37A1 PRO 52 HB3 0.02 -0.00 0.01 -0.04 2.02 2.01 3d37A1 PRO 52 HG2 0.02 -0.02 -0.01 -0.04 2.03 1.98 3d37A1 PRO 52 HG3 0.06 0.01 0.01 -0.04 2.03 2.07 3d37A1 PRO 52 HD2 -0.01 -0.03 0.08 -0.04 3.68 3.68 3d37A1 PRO 52 HD3 -0.00 0.00 0.10 -0.04 3.65 3.70 3d37A1 ASP 53 H 0.01 0.12 0.06 -0.55 8.40 8.04 3d37A1 ASP 53 HA 0.01 0.07 0.77 -0.75 4.63 4.73 3d37A1 ASP 53 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 3d37A1 ASP 53 HB3 0.01 0.03 0.18 -0.04 2.70 2.88 3d37A1 LEU 54 H 0.01 0.19 0.15 -0.55 8.37 8.18 3d37A1 LEU 54 HA 0.01 0.20 0.65 -0.75 4.35 4.46 3d37A1 LEU 54 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.54 3d37A1 LEU 54 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.62 3d37A1 LEU 54 HG -0.05 0.15 -0.13 -0.04 1.64 1.57 3d37A1 LEU 54 HD13 -0.30 -0.01 -0.08 -0.04 0.93 0.50 3d37A1 LEU 54 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.65 3d37A1 SER 55 H 0.02 -0.00 -0.17 -0.55 8.46 7.76 3d37A1 SER 55 HA 0.02 0.01 0.22 -0.75 4.49 3.99 3d37A1 SER 55 HB2 0.01 0.14 -0.14 -0.04 3.95 3.92 3d37A1 SER 55 HB3 0.02 -0.10 -0.05 -0.04 3.93 3.76 3d37A1 GLY 56 H 0.02 0.73 0.25 -0.55 8.43 8.88 3d37A1 GLY 56 HA2 0.03 0.03 0.39 -0.51 4.01 3.94 3d37A1 GLY 56 HA3 0.03 0.05 0.53 -0.51 4.01 4.11 3d37A1 GLU 57 H 0.04 0.41 -0.25 -0.55 8.60 8.25 3d37A1 GLU 57 HA 0.05 0.06 0.62 -0.75 4.29 4.27 3d37A1 GLU 57 HB2 0.03 0.08 0.10 -0.04 2.09 2.26 3d37A1 GLU 57 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 3d37A1 GLU 57 HG2 0.03 0.08 -0.19 -0.04 2.34 2.22 3d37A1 GLU 57 HG3 0.03 -0.06 0.01 -0.04 2.34 2.27 3d37A1 SER 58 H 0.06 0.08 0.22 -0.55 8.46 8.28 3d37A1 SER 58 HA 0.09 0.18 0.75 -0.75 4.49 4.75 3d37A1 SER 58 HB2 0.06 -0.09 0.19 -0.04 3.95 4.07 3d37A1 SER 58 HB3 0.07 0.05 0.08 -0.04 3.93 4.09 3d37A1 CYS 59 H 0.04 0.70 0.38 -0.55 8.50 9.08 3d37A1 CYS 59 HA -0.01 0.27 0.85 -0.75 4.58 4.94 3d37A1 CYS 59 HB2 -0.12 0.01 -0.07 -0.04 2.97 2.75 3d37A1 CYS 59 HB3 -0.01 0.04 -0.35 -0.04 2.97 2.60 3d37A1 GLU 60 H -0.08 0.50 0.31 -0.55 8.60 8.79 3d37A1 GLU 60 HA -0.08 0.28 0.94 -0.75 4.29 4.67 3d37A1 GLU 60 HB2 -0.04 -0.08 0.06 -0.04 2.09 2.00 3d37A1 GLU 60 HB3 -0.04 0.03 0.02 -0.04 1.99 1.96 3d37A1 GLU 60 HG2 -0.00 0.07 0.08 -0.04 2.34 2.45 3d37A1 GLU 60 HG3 -0.01 -0.01 -0.39 -0.04 2.34 1.89 3d37A1 VAL 61 H -0.13 0.69 0.32 -0.55 8.24 8.58 3d37A1 VAL 61 HA -0.23 0.28 1.02 -0.75 4.13 4.44 3d37A1 VAL 61 HB -0.10 -0.06 0.09 -0.04 2.12 2.00 3d37A1 VAL 61 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.77 3d37A1 VAL 61 HG23 -0.49 0.00 -0.22 -0.04 0.95 0.20 3d37A1 VAL 62 H -0.11 0.66 0.30 -0.55 8.24 8.55 3d37A1 VAL 62 HA -0.05 0.29 0.91 -0.75 4.13 4.53 3d37A1 VAL 62 HB -0.04 -0.09 -0.09 -0.04 2.12 1.86 3d37A1 VAL 62 HG13 -0.02 -0.03 -0.54 -0.04 0.97 0.34 3d37A1 VAL 62 HG23 -0.05 0.03 -0.42 -0.04 0.95 0.48 3d37A1 ILE 63 H -0.06 0.84 0.22 -0.55 8.25 8.70 3d37A1 ILE 63 HA -0.03 0.26 0.99 -0.75 4.18 4.64 3d37A1 ILE 63 HB -0.18 0.06 0.10 -0.04 1.89 1.83 3d37A1 ILE 63 HG12 -0.24 0.01 -0.14 -0.04 1.49 1.08 3d37A1 ILE 63 HG13 -0.21 -0.04 -0.26 -0.04 1.21 0.65 3d37A1 ILE 63 HG23 -0.13 -0.01 -0.15 -0.04 0.93 0.60 3d37A1 ILE 63 HD13 -0.87 0.01 -0.08 -0.04 0.88 -0.10 3d37A1 ASP 64 H 0.04 0.70 0.25 -0.55 8.40 8.85 3d37A1 ASP 64 HA 0.03 -0.00 0.38 -0.75 4.63 4.28 3d37A1 ASP 64 HB2 0.05 0.11 -0.07 -0.04 2.71 2.77 3d37A1 ASP 64 HB3 0.03 0.05 0.22 -0.04 2.70 2.95 3d37A1 GLY 65 H -0.01 0.07 -0.33 -0.55 8.43 7.62 3d37A1 GLY 65 HA2 -0.01 -0.03 0.15 -0.51 4.01 3.60 3d37A1 GLY 65 HA3 -0.01 0.09 0.29 -0.51 4.01 3.88 3d37A1 GLN 66 H -0.01 0.61 -0.60 -0.55 8.47 7.92 3d37A1 GLN 66 HA -0.00 0.14 0.97 -0.75 4.36 4.71 3d37A1 GLN 66 HB2 -0.00 0.04 -0.01 -0.04 2.15 2.14 3d37A1 GLN 66 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 3d37A1 GLN 66 HG2 0.01 0.07 -0.26 -0.04 2.40 2.18 3d37A1 GLN 66 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 3d37A1 GLN 66 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 3d37A1 GLN 66 HE22 0.03 0.04 -0.01 -0.04 7.69 7.71 3d37A1 ILE 67 H 0.00 0.17 0.09 -0.55 8.25 7.96 3d37A1 ILE 67 HA -0.02 0.16 0.63 -0.75 4.18 4.20 3d37A1 ILE 67 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 3d37A1 ILE 67 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 3d37A1 ILE 67 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.06 3d37A1 ILE 67 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 3d37A1 ILE 67 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 3d37A1 VAL 68 H -0.01 0.57 0.38 -0.55 8.24 8.62 3d37A1 VAL 68 HA 0.06 0.17 0.86 -0.75 4.13 4.47 3d37A1 VAL 68 HB 0.21 0.02 0.09 -0.04 2.12 2.39 3d37A1 VAL 68 HG13 -0.02 0.04 -0.12 -0.04 0.97 0.82 3d37A1 VAL 68 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 3d37A1 MET 69 H -0.01 0.22 0.23 -0.55 8.47 8.37 3d37A1 MET 69 HA 0.04 0.12 0.66 -0.75 4.52 4.58 3d37A1 MET 69 HB2 0.03 0.11 -0.35 -0.04 2.15 1.89 3d37A1 MET 69 HB3 -0.04 -0.12 -0.15 -0.04 2.03 1.68 3d37A1 MET 69 HG2 0.07 0.01 -0.34 -0.04 2.63 2.34 3d37A1 MET 69 HG3 0.05 0.04 0.00 -0.04 2.56 2.61 3d37A1 MET 69 HE3 0.02 0.05 -0.14 -0.04 2.10 1.99 3d37A1 THR 70 H 0.05 0.21 0.20 -0.55 8.28 8.19 3d37A1 THR 70 HA 0.00 0.21 1.00 -0.75 4.39 4.85 3d37A1 THR 70 HB 0.06 -0.10 0.04 -0.04 4.32 4.28 3d37A1 THR 70 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 3d37A1 GLY 71 H 0.03 0.64 0.26 -0.55 8.43 8.82 3d37A1 GLY 71 HA2 0.09 -0.00 0.55 -0.51 4.01 4.14 3d37A1 GLY 71 HA3 0.16 0.14 0.35 -0.51 4.01 4.15 3d37A1 ILE 72 H 0.14 0.60 0.26 -0.55 8.25 8.70 3d37A1 ILE 72 HA 0.09 0.25 0.90 -0.75 4.18 4.66 3d37A1 ILE 72 HB -0.13 -0.07 -0.02 -0.04 1.89 1.63 3d37A1 ILE 72 HG12 0.06 0.03 -0.13 -0.04 1.49 1.41 3d37A1 ILE 72 HG13 0.13 0.08 -0.27 -0.04 1.21 1.11 3d37A1 ILE 72 HG23 0.00 0.05 -0.29 -0.04 0.93 0.66 3d37A1 ILE 72 HD13 -0.00 -0.08 -0.23 -0.04 0.88 0.52 3d37A1 ILE 73 H 0.11 0.69 0.17 -0.55 8.25 8.67 3d37A1 ILE 73 HA 0.14 0.07 0.61 -0.75 4.18 4.25 3d37A1 ILE 73 HB 0.07 0.07 0.22 -0.04 1.89 2.20 3d37A1 ILE 73 HG12 0.31 -0.05 -0.15 -0.04 1.49 1.55 3d37A1 ILE 73 HG13 0.15 0.04 -0.11 -0.04 1.21 1.25 3d37A1 ILE 73 HG23 0.06 -0.05 -0.14 -0.04 0.93 0.76 3d37A1 ILE 73 HD13 0.03 0.01 -0.12 -0.04 0.88 0.76 3d37A1 GLY 74 H -0.12 0.45 0.66 -0.55 8.43 8.87 3d37A1 GLY 74 HA2 -0.06 0.13 0.78 -0.51 4.01 4.35 3d37A1 GLY 74 HA3 -0.11 -0.00 0.36 -0.51 4.01 3.74 3d37A1 SER 75 H -0.06 0.45 0.28 -0.55 8.46 8.59 3d37A1 SER 75 HA -0.01 0.14 0.68 -0.75 4.49 4.54 3d37A1 SER 75 HB2 -0.02 0.02 0.09 -0.04 3.95 4.00 3d37A1 SER 75 HB3 -0.05 0.10 -0.32 -0.04 3.93 3.63 3d37A1 GLN 76 H 0.01 0.30 0.21 -0.55 8.47 8.44 3d37A1 GLN 76 HA 0.05 0.32 0.98 -0.75 4.36 4.95 3d37A1 GLN 76 HB2 0.04 -0.04 -0.10 -0.04 2.15 2.01 3d37A1 GLN 76 HB3 0.03 -0.06 0.08 -0.04 2.02 2.04 3d37A1 GLN 76 HG2 0.07 -0.04 -0.21 -0.04 2.40 2.18 3d37A1 GLN 76 HG3 0.08 0.21 0.13 -0.04 2.39 2.77 3d37A1 GLN 76 HE21 0.01 0.46 0.01 -0.04 6.97 7.42 3d37A1 GLN 76 HE22 0.04 -0.04 -0.09 -0.04 7.69 7.57 3d37A1 ARG 77 H 0.07 0.62 0.33 -0.55 8.46 8.94 3d37A1 ARG 77 HA 0.06 0.16 0.91 -0.75 4.34 4.71 3d37A1 ARG 77 HB2 0.05 -0.06 0.07 -0.04 1.90 1.92 3d37A1 ARG 77 HB3 0.03 0.05 -0.01 -0.04 1.80 1.82 3d37A1 ARG 77 HG2 0.02 0.05 -0.03 -0.04 1.67 1.66 3d37A1 ARG 77 HG3 0.02 -0.04 -0.50 -0.04 1.67 1.11 3d37A1 ARG 77 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 3d37A1 ARG 77 HD3 -0.00 0.02 -0.11 -0.04 3.22 3.09 3d37A1 HIS 78 H 0.12 0.21 0.19 -0.55 8.41 8.39 3d37A1 HIS 78 HA 0.04 0.35 0.93 -0.75 4.63 5.20 3d37A1 HIS 78 HB2 0.04 0.01 0.11 -0.04 3.26 3.37 3d37A1 HIS 78 HB3 0.03 -0.03 0.15 -0.04 3.20 3.30 3d37A1 HIS 78 HD2 0.05 0.02 -0.02 -0.04 6.97 6.97 3d37A1 HIS 78 HE1 0.02 -0.03 -0.09 -0.04 7.75 7.61 3d37A1 GLY 79 H -0.32 0.78 0.34 -0.55 8.43 8.68 3d37A1 GLY 79 HA2 -0.16 0.17 0.93 -0.51 4.01 4.43 3d37A1 GLY 79 HA3 -0.12 0.01 0.31 -0.51 4.01 3.69 3d37A1 LYS 80 H -0.12 0.29 0.19 -0.55 8.42 8.23 3d37A1 LYS 80 HA -0.09 0.25 0.98 -0.75 4.32 4.70 3d37A1 LYS 80 HB2 -0.06 -0.05 0.08 -0.04 1.87 1.80 3d37A1 LYS 80 HB3 -0.01 0.01 -0.12 -0.04 1.79 1.63 3d37A1 LYS 80 HG2 0.03 0.07 0.05 -0.04 1.46 1.57 3d37A1 LYS 80 HG3 0.05 -0.03 -0.07 -0.04 1.46 1.37 3d37A1 LYS 80 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 3d37A1 LYS 80 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.64 3d37A1 LYS 80 HE2 0.16 0.01 -0.04 -0.04 2.99 3.07 3d37A1 LYS 80 HE3 0.25 -0.00 -0.06 -0.04 2.99 3.14 3d37A1 SER 81 H -0.02 0.62 0.27 -0.55 8.46 8.78 3d37A1 SER 81 HA -0.01 0.12 0.36 -0.75 4.49 4.21 3d37A1 SER 81 HB2 -0.01 -0.06 0.19 -0.04 3.95 4.04 3d37A1 SER 81 HB3 -0.01 0.06 0.07 -0.04 3.93 4.00 3d37A1 LYS 82 H -0.00 0.14 0.14 -0.55 8.42 8.14 3d37A1 LYS 82 HA 0.00 0.07 0.58 -0.75 4.32 4.22 3d37A1 LYS 82 HB2 0.00 -0.00 0.18 -0.04 1.87 2.01 3d37A1 LYS 82 HB3 0.00 0.03 0.07 -0.04 1.79 1.86 3d37A1 LYS 82 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 3d37A1 LYS 82 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 3d37A1 LYS 82 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 3d37A1 LYS 82 HD3 0.01 0.02 -0.09 -0.04 1.68 1.57 3d37A1 LYS 82 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 3d37A1 LYS 82 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3d37A1 GLY 83 H 0.01 0.12 0.15 -0.55 8.43 8.16 3d37A1 GLY 83 HA2 0.01 -0.01 0.37 -0.51 4.01 3.86 3d37A1 GLY 83 HA3 0.00 0.17 0.72 -0.51 4.01 4.39 3d37A1 SER 84 H -0.00 0.37 -0.34 -0.55 8.46 7.94 3d37A1 SER 84 HA 0.01 0.13 0.63 -0.75 4.49 4.50 3d37A1 SER 84 HB2 -0.00 -0.03 -0.19 -0.04 3.95 3.69 3d37A1 SER 84 HB3 0.01 0.08 0.02 -0.04 3.93 3.99 3d37A1 ARG 85 H 0.02 0.27 0.11 -0.55 8.46 8.31 3d37A1 ARG 85 HA -0.06 0.29 0.82 -0.75 4.34 4.63 3d37A1 ARG 85 HB2 0.09 -0.05 0.09 -0.04 1.90 1.99 3d37A1 ARG 85 HB3 0.18 0.05 0.08 -0.04 1.80 2.07 3d37A1 ARG 85 HG2 0.06 0.03 0.08 -0.04 1.67 1.80 3d37A1 ARG 85 HG3 0.03 -0.07 -0.34 -0.04 1.67 1.25 3d37A1 ARG 85 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 3d37A1 ARG 85 HD3 0.07 0.03 -0.02 -0.04 3.22 3.26 3d37A1 GLU 86 H -0.12 0.83 0.34 -0.55 8.60 9.10 3d37A1 GLU 86 HA 0.08 0.33 1.09 -0.75 4.29 5.03 3d37A1 GLU 86 HB2 0.01 -0.06 -0.14 -0.04 2.09 1.86 3d37A1 GLU 86 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 3d37A1 GLU 86 HG2 0.08 -0.02 -0.11 -0.04 2.34 2.24 3d37A1 GLU 86 HG3 0.09 0.17 0.03 -0.04 2.34 2.58 3d37A1 LEU 87 H 0.17 0.50 0.36 -0.55 8.37 8.85 3d37A1 LEU 87 HA 0.22 0.34 1.10 -0.75 4.35 5.26 3d37A1 LEU 87 HB2 0.24 -0.00 0.16 -0.04 1.64 2.00 3d37A1 LEU 87 HB3 0.19 -0.05 0.20 -0.04 1.64 1.93 3d37A1 LEU 87 HG 0.24 -0.06 -0.28 -0.04 1.64 1.51 3d37A1 LEU 87 HD13 0.12 0.04 0.01 -0.04 0.93 1.06 3d37A1 LEU 87 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.81 3d37A1 SER 88 H 0.13 0.67 0.39 -0.55 8.46 9.11 3d37A1 SER 88 HA 0.21 0.31 0.99 -0.75 4.49 5.25 3d37A1 SER 88 HB2 0.08 0.06 0.14 -0.04 3.95 4.19 3d37A1 SER 88 HB3 0.11 -0.04 0.03 -0.04 3.93 3.99 3d37A1 LEU 89 H 0.14 0.60 0.40 -0.55 8.37 8.96 3d37A1 LEU 89 HA 0.07 0.27 1.01 -0.75 4.35 4.94 3d37A1 LEU 89 HB2 0.15 -0.08 0.07 -0.04 1.64 1.74 3d37A1 LEU 89 HB3 0.16 0.03 0.02 -0.04 1.64 1.81 3d37A1 LEU 89 HG 0.22 -0.03 -0.22 -0.04 1.64 1.57 3d37A1 LEU 89 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 3d37A1 LEU 89 HD23 0.08 0.05 -0.04 -0.04 0.89 0.94 3d37A1 SER 90 H -0.03 0.60 0.40 -0.55 8.46 8.88 3d37A1 SER 90 HA -0.23 0.29 0.97 -0.75 4.49 4.77 3d37A1 SER 90 HB2 -0.17 -0.08 -0.01 -0.04 3.95 3.65 3d37A1 SER 90 HB3 -0.25 0.11 0.25 -0.04 3.93 4.00 3d37A1 GLY 91 H -0.96 0.64 0.44 -0.55 8.43 8.01 3d37A1 GLY 91 HA2 -0.39 -0.02 0.67 -0.51 4.01 3.75 3d37A1 GLY 91 HA3 -0.79 0.19 0.51 -0.51 4.01 3.41 3d37A1 ARG 92 H -0.20 0.42 0.37 -0.55 8.46 8.50 3d37A1 ARG 92 HA -0.15 0.29 1.05 -0.75 4.34 4.78 3d37A1 ARG 92 HB2 -0.20 -0.03 0.13 -0.04 1.90 1.76 3d37A1 ARG 92 HB3 -0.17 -0.02 0.17 -0.04 1.80 1.73 3d37A1 ARG 92 HG2 -0.19 0.13 -0.03 -0.04 1.67 1.54 3d37A1 ARG 92 HG3 -0.23 -0.13 -0.32 -0.04 1.67 0.95 3d37A1 ARG 92 HD2 -0.19 -0.02 0.01 -0.04 3.22 2.98 3d37A1 ARG 92 HD3 -0.16 0.01 -0.03 -0.04 3.22 2.99 3d37A1 ASP 93 H -0.04 0.56 0.22 -0.55 8.40 8.60 3d37A1 ASP 93 HA 0.07 0.26 0.74 -0.75 4.63 4.95 3d37A1 ASP 93 HB2 0.04 0.08 0.31 -0.04 2.71 3.10 3d37A1 ASP 93 HB3 0.04 0.04 0.13 -0.04 2.70 2.87 3d37A1 LEU 94 H 0.05 0.32 0.27 -0.55 8.37 8.46 3d37A1 LEU 94 HA 0.08 0.08 0.32 -0.75 4.35 4.07 3d37A1 LEU 94 HB2 0.12 0.04 0.07 -0.04 1.64 1.84 3d37A1 LEU 94 HB3 0.23 0.01 0.08 -0.04 1.64 1.91 3d37A1 LEU 94 HG 0.11 0.12 0.02 -0.04 1.64 1.84 3d37A1 LEU 94 HD13 0.12 0.03 -0.09 -0.04 0.93 0.95 3d37A1 LEU 94 HD23 0.24 -0.02 -0.11 -0.04 0.89 0.95 3d37A1 ALA 95 H -0.07 0.08 -0.24 -0.55 8.40 7.62 3d37A1 ALA 95 HA -0.07 0.08 0.53 -0.75 4.34 4.13 3d37A1 ALA 95 HB3 -0.69 -0.00 -0.02 -0.04 1.41 0.66 3d37A1 GLY 96 H -0.22 0.48 -0.29 -0.55 8.43 7.85 3d37A1 GLY 96 HA2 -0.25 0.00 0.43 -0.51 4.01 3.68 3d37A1 GLY 96 HA3 -0.30 0.12 0.24 -0.51 4.01 3.56 3d37A1 PHE 97 H -0.35 0.28 -0.21 -0.55 8.34 7.51 3d37A1 PHE 97 HA -0.23 0.05 0.56 -0.75 4.62 4.25 3d37A1 PHE 97 HB2 -0.72 0.15 0.14 -0.04 3.15 2.68 3d37A1 PHE 97 HB3 -1.52 0.02 -0.04 -0.04 3.06 1.48 3d37A1 PHE 97 HD2 -0.03 0.07 0.08 -0.04 7.28 7.35 3d37A1 PHE 97 HE2 0.09 -0.00 -0.02 -0.04 7.38 7.41 3d37A1 PHE 97 HZ 0.09 0.01 -0.03 -0.04 7.32 7.36 3d37A1 LEU 98 H -0.23 0.23 -0.11 -0.55 8.37 7.71 3d37A1 LEU 98 HA -0.35 0.10 0.45 -0.75 4.35 3.80 3d37A1 LEU 98 HB2 0.34 0.07 0.10 -0.04 1.64 2.10 3d37A1 LEU 98 HB3 0.22 -0.11 -0.07 -0.04 1.64 1.65 3d37A1 LEU 98 HG 0.01 0.02 0.06 -0.04 1.64 1.69 3d37A1 LEU 98 HD13 0.19 0.02 -0.10 -0.04 0.93 0.99 3d37A1 LEU 98 HD23 -0.85 -0.02 -0.09 -0.04 0.89 -0.11 3d37A1 VAL 99 H -0.13 0.60 -0.07 -0.55 8.24 8.10 3d37A1 VAL 99 HA 0.09 -0.10 0.51 -0.75 4.13 3.88 3d37A1 VAL 99 HB -0.19 0.08 0.11 -0.04 2.12 2.07 3d37A1 VAL 99 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.72 3d37A1 VAL 99 HG23 -0.44 -0.01 -0.05 -0.04 0.95 0.42 3d37A1 ASP 100 H -0.08 0.31 -0.29 -0.55 8.40 7.80 3d37A1 ASP 100 HA -0.01 0.05 0.59 -0.75 4.63 4.51 3d37A1 ASP 100 HB2 -0.01 0.06 0.19 -0.04 2.71 2.91 3d37A1 ASP 100 HB3 0.02 -0.07 0.00 -0.04 2.70 2.61 3d37A1 CYS 101 H 0.01 0.48 0.04 -0.55 8.50 8.48 3d37A1 CYS 101 HA 0.16 0.06 0.44 -0.75 4.58 4.48 3d37A1 CYS 101 HB2 0.23 0.01 0.05 -0.04 2.97 3.23 3d37A1 CYS 101 HB3 0.48 -0.06 0.14 -0.04 2.97 3.48 3d37A1 SER 102 H 0.20 0.07 0.16 -0.55 8.46 8.35 3d37A1 SER 102 HA 0.11 0.20 0.84 -0.75 4.49 4.89 3d37A1 SER 102 HB2 0.10 -0.14 0.13 -0.04 3.95 3.99 3d37A1 SER 102 HB3 0.08 0.18 0.00 -0.04 3.93 4.15 3d37A1 ALA 103 H 0.09 0.67 0.20 -0.55 8.40 8.82 3d37A1 ALA 103 HA 0.13 0.02 0.50 -0.75 4.34 4.23 3d37A1 ALA 103 HB3 0.05 0.01 -0.12 -0.04 1.41 1.30 3d37A1 PRO 104 HA 0.03 0.14 0.63 -0.51 4.44 4.72 3d37A1 PRO 104 HB2 0.01 -0.08 -0.09 -0.04 2.28 2.08 3d37A1 PRO 104 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 3d37A1 PRO 104 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 3d37A1 PRO 104 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 3d37A1 PRO 104 HD2 0.07 0.03 0.21 -0.04 3.68 3.94 3d37A1 PRO 104 HD3 0.13 0.24 0.22 -0.04 3.65 4.20 3d37A1 GLN 105 H 0.01 0.14 -0.01 -0.55 8.47 8.06 3d37A1 GLN 105 HA 0.00 0.28 0.89 -0.75 4.36 4.78 3d37A1 GLN 105 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 3d37A1 GLN 105 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.11 3d37A1 GLN 105 HG2 0.01 0.05 -0.20 -0.04 2.40 2.21 3d37A1 GLN 105 HG3 0.00 -0.06 -0.01 -0.04 2.39 2.28 3d37A1 GLN 105 HE21 -0.02 0.15 -0.17 -0.04 6.97 6.89 3d37A1 GLN 105 HE22 -0.01 -0.13 -0.32 -0.04 7.69 7.19 3d37A1 LEU 106 H 0.00 0.25 -0.50 -0.55 8.37 7.58 3d37A1 LEU 106 HA -0.00 0.03 0.55 -0.75 4.35 4.18 3d37A1 LEU 106 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.57 3d37A1 LEU 106 HB3 -0.00 0.04 0.00 -0.04 1.64 1.64 3d37A1 LEU 106 HG -0.01 -0.00 -0.36 -0.04 1.64 1.23 3d37A1 LEU 106 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3d37A1 LEU 106 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3d37A1 ASN 107 H -0.01 0.17 0.17 -0.55 8.53 8.32 3d37A1 ASN 107 HA -0.01 0.17 0.80 -0.75 4.76 4.96 3d37A1 ASN 107 HB2 -0.00 0.06 0.07 -0.04 2.88 2.97 3d37A1 ASN 107 HB3 -0.01 0.00 0.16 -0.04 2.79 2.91 3d37A1 ASN 107 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 3d37A1 ASN 107 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 3d37A1 VAL 108 H -0.01 0.15 0.14 -0.55 8.24 7.97 3d37A1 VAL 108 HA -0.02 0.18 0.53 -0.75 4.13 4.07 3d37A1 VAL 108 HB -0.01 0.02 -0.03 -0.04 2.12 2.05 3d37A1 VAL 108 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.85 3d37A1 VAL 108 HG23 -0.03 0.01 0.00 -0.04 0.95 0.90 3d37A1 LYS 109 H -0.01 0.06 -0.12 -0.55 8.42 7.79 3d37A1 LYS 109 HA -0.02 0.36 0.12 -0.75 4.32 4.03 3d37A1 LYS 109 HB2 -0.01 -0.05 -0.03 -0.04 1.87 1.74 3d37A1 LYS 109 HB3 -0.02 0.05 -0.17 -0.04 1.79 1.61 3d37A1 LYS 109 HG2 -0.01 0.10 0.18 -0.04 1.46 1.69 3d37A1 LYS 109 HG3 -0.01 -0.12 0.09 -0.04 1.46 1.38 3d37A1 LYS 109 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.58 3d37A1 LYS 109 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 3d37A1 LYS 109 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3d37A1 LYS 109 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 3d37A1 GLY 110 H -0.02 0.09 -0.00 -0.55 8.43 7.95 3d37A1 GLY 110 HA2 -0.03 0.32 0.51 -0.51 4.01 4.30 3d37A1 GLY 110 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.79 3d37A1 MET 111 H -0.02 0.26 -0.37 -0.55 8.47 7.79 3d37A1 MET 111 HA -0.03 -0.02 0.50 -0.75 4.52 4.22 3d37A1 MET 111 HB2 -0.03 0.18 0.19 -0.04 2.15 2.45 3d37A1 MET 111 HB3 -0.03 -0.09 0.00 -0.04 2.03 1.87 3d37A1 MET 111 HG2 -0.02 -0.05 -0.01 -0.04 2.63 2.52 3d37A1 MET 111 HG3 -0.02 0.05 -0.15 -0.04 2.56 2.40 3d37A1 MET 111 HE3 -0.02 -0.01 -0.29 -0.04 2.10 1.73 3d37A1 THR 112 H -0.03 0.13 -0.01 -0.55 8.28 7.82 3d37A1 THR 112 HA -0.05 0.37 0.41 -0.75 4.39 4.37 3d37A1 THR 112 HB -0.04 -0.07 0.09 -0.04 4.32 4.27 3d37A1 THR 112 HG23 -0.05 -0.07 -0.07 -0.04 1.22 0.99 3d37A1 VAL 113 H -0.06 0.37 -0.01 -0.55 8.24 7.99 3d37A1 VAL 113 HA -0.06 0.11 0.42 -0.75 4.13 3.84 3d37A1 VAL 113 HB -0.08 0.15 0.04 -0.04 2.12 2.19 3d37A1 VAL 113 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 3d37A1 VAL 113 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.72 3d37A1 LEU 114 H -0.06 0.10 -0.16 -0.55 8.37 7.70 3d37A1 LEU 114 HA -0.07 0.12 0.13 -0.75 4.35 3.78 3d37A1 LEU 114 HB2 -0.06 0.03 0.01 -0.04 1.64 1.58 3d37A1 LEU 114 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.48 3d37A1 LEU 114 HG -0.04 0.00 -0.23 -0.04 1.64 1.33 3d37A1 LEU 114 HD13 -0.05 0.06 -0.27 -0.04 0.93 0.62 3d37A1 LEU 114 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.81 3d37A1 ASP 115 H -0.04 0.05 -0.50 -0.55 8.40 7.36 3d37A1 ASP 115 HA -0.03 0.11 0.59 -0.75 4.63 4.55 3d37A1 ASP 115 HB2 -0.03 0.01 0.03 -0.04 2.71 2.68 3d37A1 ASP 115 HB3 -0.02 0.04 -0.04 -0.04 2.70 2.64 3d37A1 ALA 116 H -0.04 0.60 -0.13 -0.55 8.40 8.28 3d37A1 ALA 116 HA -0.02 0.03 0.55 -0.75 4.34 4.15 3d37A1 ALA 116 HB3 -0.04 0.03 0.05 -0.04 1.41 1.42 3d37A1 ALA 117 H -0.05 0.40 -0.42 -0.55 8.40 7.78 3d37A1 ALA 117 HA -0.05 0.07 0.46 -0.75 4.34 4.07 3d37A1 ALA 117 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.25 3d37A1 LYS 118 H -0.03 0.42 -0.14 -0.55 8.42 8.12 3d37A1 LYS 118 HA 0.01 0.03 0.31 -0.75 4.32 3.91 3d37A1 LYS 118 HB2 -0.02 0.02 0.19 -0.04 1.87 2.02 3d37A1 LYS 118 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 3d37A1 LYS 118 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 3d37A1 LYS 118 HG3 -0.02 0.13 0.07 -0.04 1.46 1.59 3d37A1 LYS 118 HD2 -0.02 -0.07 -0.10 -0.04 1.69 1.46 3d37A1 LYS 118 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3d37A1 LYS 118 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 3d37A1 LYS 118 HE3 -0.02 0.08 -0.02 -0.04 2.99 2.99 3d37A1 LYS 119 H -0.01 0.41 -0.41 -0.55 8.42 7.85 3d37A1 LYS 119 HA -0.00 0.01 0.30 -0.75 4.32 3.87 3d37A1 LYS 119 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 3d37A1 LYS 119 HB3 -0.00 0.09 0.13 -0.04 1.79 1.96 3d37A1 LYS 119 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.33 3d37A1 LYS 119 HG3 0.00 0.02 -0.24 -0.04 1.46 1.20 3d37A1 LYS 119 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 3d37A1 LYS 119 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3d37A1 LYS 119 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 3d37A1 LYS 119 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 3d37A1 LEU 120 H 0.02 0.41 -0.19 -0.55 8.37 8.07 3d37A1 LEU 120 HA 0.09 -0.01 0.27 -0.75 4.35 3.96 3d37A1 LEU 120 HB2 0.03 0.09 0.09 -0.04 1.64 1.81 3d37A1 LEU 120 HB3 0.09 -0.07 0.04 -0.04 1.64 1.66 3d37A1 LEU 120 HG 0.01 0.03 0.09 -0.04 1.64 1.74 3d37A1 LEU 120 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 3d37A1 LEU 120 HD23 0.04 -0.02 0.04 -0.04 0.89 0.90 3d37A1 ALA 121 H 0.09 0.44 -0.39 -0.55 8.40 7.99 3d37A1 ALA 121 HA 0.41 0.03 0.72 -0.75 4.34 4.74 3d37A1 ALA 121 HB3 0.12 -0.01 -0.00 -0.04 1.41 1.48 3d37A1 ALA 122 H 0.07 0.44 -0.23 -0.55 8.40 8.14 3d37A1 ALA 122 HA 0.01 0.01 0.36 -0.75 4.34 3.98 3d37A1 ALA 122 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 3d37A1 PRO 123 HA -0.39 0.02 0.40 -0.51 4.44 3.96 3d37A1 PRO 123 HB2 -2.24 0.02 -0.10 -0.04 2.28 -0.08 3d37A1 PRO 123 HB3 -0.80 -0.04 0.09 -0.04 2.02 1.23 3d37A1 PRO 123 HG2 -0.46 0.08 0.01 -0.04 2.03 1.61 3d37A1 PRO 123 HG3 -0.31 -0.03 0.03 -0.04 2.03 1.68 3d37A1 PRO 123 HD2 0.01 0.19 -0.36 -0.04 3.68 3.48 3d37A1 PRO 123 HD3 -0.08 0.17 0.05 -0.04 3.65 3.74 3d37A1 TRP 124 H 0.09 0.55 -0.63 -0.55 7.97 7.43 3d37A1 TRP 124 HA -0.19 0.14 1.00 -0.75 4.62 4.81 3d37A1 TRP 124 HB2 -0.06 0.11 0.17 -0.04 3.23 3.42 3d37A1 TRP 124 HB3 -0.24 -0.14 0.12 -0.04 3.23 2.92 3d37A1 TRP 124 HD1 -0.97 -0.04 0.02 -0.04 7.22 6.18 3d37A1 TRP 124 HE1 -0.09 -0.02 -0.03 -0.04 10.20 10.01 3d37A1 TRP 124 HE3 0.01 0.08 -0.02 -0.04 7.59 7.63 3d37A1 TRP 124 HZ2 0.07 -0.04 -0.04 -0.04 7.44 7.39 3d37A1 TRP 124 HZ3 0.04 0.29 0.06 -0.04 7.13 7.48 3d37A1 TRP 124 HH2 0.06 0.07 -0.08 -0.04 7.19 7.19 3d37A1 PRO 125 HA 0.02 0.23 0.26 -0.51 4.44 4.44 3d37A1 PRO 125 HB2 -0.01 -0.03 -0.05 -0.04 2.28 2.15 3d37A1 PRO 125 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 3d37A1 PRO 125 HG2 -0.04 -0.06 0.02 -0.04 2.03 1.92 3d37A1 PRO 125 HG3 -0.07 0.02 0.03 -0.04 2.03 1.97 3d37A1 PRO 125 HD2 -0.14 0.07 0.20 -0.04 3.68 3.77 3d37A1 PRO 125 HD3 -0.16 0.23 -0.26 -0.04 3.65 3.42 3d37A1 GLN 126 H 0.03 0.05 -0.37 -0.55 8.47 7.63 3d37A1 GLN 126 HA 0.06 0.02 0.46 -0.75 4.36 4.14 3d37A1 GLN 126 HB2 0.12 -0.01 -0.01 -0.04 2.15 2.21 3d37A1 GLN 126 HB3 0.06 -0.02 0.06 -0.04 2.02 2.08 3d37A1 GLN 126 HG2 0.04 -0.01 -0.09 -0.04 2.40 2.30 3d37A1 GLN 126 HG3 -0.25 -0.02 -0.01 -0.04 2.39 2.07 3d37A1 GLN 126 HE21 -0.17 0.03 0.05 -0.04 6.97 6.83 3d37A1 GLN 126 HE22 -1.16 -0.03 0.02 -0.04 7.69 6.47 3d37A1 ILE 127 H 0.13 0.59 -0.16 -0.55 8.25 8.26 3d37A1 ILE 127 HA 0.09 0.11 0.78 -0.75 4.18 4.41 3d37A1 ILE 127 HB 0.15 0.22 0.22 -0.04 1.89 2.44 3d37A1 ILE 127 HG12 0.13 -0.03 0.02 -0.04 1.49 1.57 3d37A1 ILE 127 HG13 0.15 -0.11 0.01 -0.04 1.21 1.23 3d37A1 ILE 127 HG23 0.09 0.01 0.01 -0.04 0.93 1.00 3d37A1 ILE 127 HD13 0.15 -0.00 0.02 -0.04 0.88 1.01 3d37A1 LYS 128 H 0.06 0.14 0.08 -0.55 8.42 8.15 3d37A1 LYS 128 HA 0.04 0.24 0.34 -0.75 4.32 4.18 3d37A1 LYS 128 HB2 0.04 -0.03 0.06 -0.04 1.87 1.89 3d37A1 LYS 128 HB3 0.03 -0.08 0.08 -0.04 1.79 1.77 3d37A1 LYS 128 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 3d37A1 LYS 128 HG3 0.04 0.18 -0.07 -0.04 1.46 1.57 3d37A1 LYS 128 HD2 0.04 0.01 0.04 -0.04 1.69 1.73 3d37A1 LYS 128 HD3 0.03 -0.08 0.01 -0.04 1.68 1.60 3d37A1 LYS 128 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 3d37A1 LYS 128 HE3 0.04 0.05 0.01 -0.04 2.99 3.05 3d37A1 ALA 129 H 0.04 0.17 -0.04 -0.55 8.40 8.03 3d37A1 ALA 129 HA 0.02 0.12 0.35 -0.75 4.34 4.07 3d37A1 ALA 129 HB3 0.02 0.01 -0.01 -0.04 1.41 1.38 3d37A1 VAL 130 H 0.00 0.22 0.10 -0.55 8.24 8.02 3d37A1 VAL 130 HA -0.02 0.33 0.87 -0.75 4.13 4.55 3d37A1 VAL 130 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 3d37A1 VAL 130 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.63 3d37A1 VAL 130 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 3d37A1 VAL 131 H -0.07 0.70 0.30 -0.55 8.24 8.61 3d37A1 VAL 131 HA -0.03 0.10 0.78 -0.75 4.13 4.23 3d37A1 VAL 131 HB -0.04 0.02 -0.07 -0.04 2.12 2.00 3d37A1 VAL 131 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 3d37A1 VAL 131 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.69 3d37A1 LEU 132 H -0.04 0.20 0.19 -0.55 8.37 8.17 3d37A1 LEU 132 HA -0.12 0.30 0.95 -0.75 4.35 4.73 3d37A1 LEU 132 HB2 -0.08 -0.10 0.02 -0.04 1.64 1.45 3d37A1 LEU 132 HB3 -0.06 0.00 0.13 -0.04 1.64 1.67 3d37A1 LEU 132 HG -0.12 0.03 -0.12 -0.04 1.64 1.39 3d37A1 LEU 132 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.73 3d37A1 LEU 132 HD23 -0.09 0.05 -0.19 -0.04 0.89 0.62 3d37A1 LYS 133 H -0.13 0.82 0.31 -0.55 8.42 8.86 3d37A1 LYS 133 HA 0.12 0.15 0.81 -0.75 4.32 4.64 3d37A1 LYS 133 HB2 -0.10 -0.01 -0.08 -0.04 1.87 1.64 3d37A1 LYS 133 HB3 0.24 -0.08 0.24 -0.04 1.79 2.15 3d37A1 LYS 133 HG2 0.43 0.00 -0.04 -0.04 1.46 1.82 3d37A1 LYS 133 HG3 0.33 0.03 0.02 -0.04 1.46 1.79 3d37A1 LYS 133 HD2 0.10 0.13 -0.11 -0.04 1.69 1.77 3d37A1 LYS 133 HD3 0.06 -0.05 -0.19 -0.04 1.68 1.46 3d37A1 LYS 133 HE2 0.18 0.01 -0.03 -0.04 2.99 3.11 3d37A1 LYS 133 HE3 0.12 -0.02 -0.06 -0.04 2.99 2.99 3d37A1 ALA 134 H -0.14 0.37 -0.19 -0.55 8.40 7.90 3d37A1 ALA 134 HA -0.98 0.20 0.63 -0.75 4.34 3.43 3d37A1 ALA 134 HB3 -0.24 0.00 -0.06 -0.04 1.41 1.07 3d37A1 GLU 135 H -0.50 0.81 0.39 -0.55 8.60 8.76 3d37A1 GLU 135 HA -0.13 0.02 0.49 -0.75 4.29 3.92 3d37A1 GLU 135 HB2 -0.15 0.06 0.21 -0.04 2.09 2.17 3d37A1 GLU 135 HB3 -0.07 -0.07 0.05 -0.04 1.99 1.86 3d37A1 GLU 135 HG2 -0.15 0.04 0.22 -0.04 2.34 2.41 3d37A1 GLU 135 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 3d37A1 ASN 136 H -0.17 0.19 0.02 -0.55 8.53 8.02 3d37A1 ASN 136 HA -0.08 0.15 0.81 -0.75 4.76 4.89 3d37A1 ASN 136 HB2 -0.10 0.06 0.02 -0.04 2.88 2.83 3d37A1 ASN 136 HB3 -0.07 -0.06 -0.02 -0.04 2.79 2.59 3d37A1 ASN 136 HD21 -0.06 0.02 -0.06 -0.04 7.03 6.89 3d37A1 ASN 136 HD22 -0.09 0.08 -0.01 -0.04 7.74 7.68 3d37A1 ASN 137 H -0.07 0.15 -0.00 -0.55 8.53 8.07 3d37A1 ASN 137 HA -0.09 0.19 0.73 -0.75 4.76 4.84 3d37A1 ASN 137 HB2 -0.06 0.10 -0.09 -0.04 2.88 2.79 3d37A1 ASN 137 HB3 -0.05 0.01 0.17 -0.04 2.79 2.88 3d37A1 ASN 137 HD21 -0.04 -0.09 -0.00 -0.04 7.03 6.85 3d37A1 ASN 137 HD22 -0.04 0.10 0.02 -0.04 7.74 7.77 3d37A1 PRO 138 HA -0.06 -0.02 0.20 -0.51 4.44 4.05 3d37A1 PRO 138 HB2 -0.07 0.20 -0.14 -0.04 2.28 2.24 3d37A1 PRO 138 HB3 -0.07 0.02 0.02 -0.04 2.02 1.94 3d37A1 PRO 138 HG2 -0.08 -0.05 0.01 -0.04 2.03 1.87 3d37A1 PRO 138 HG3 -0.09 0.16 0.01 -0.04 2.03 2.07 3d37A1 PRO 138 HD2 -0.09 0.07 0.18 -0.04 3.68 3.79 3d37A1 PRO 138 HD3 -0.10 0.21 -0.25 -0.04 3.65 3.47 3d37A1 ALA 139 H -0.05 0.08 0.16 -0.55 8.40 8.04 3d37A1 ALA 139 HA -0.04 0.03 0.36 -0.75 4.34 3.94 3d37A1 ALA 139 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.40 3d37A1 LEU 140 H -0.04 0.60 0.13 -0.55 8.37 8.51 3d37A1 LEU 140 HA -0.05 0.04 0.41 -0.75 4.35 4.00 3d37A1 LEU 140 HB2 -0.03 0.30 0.10 -0.04 1.64 1.96 3d37A1 LEU 140 HB3 -0.03 -0.01 -0.13 -0.04 1.64 1.42 3d37A1 LEU 140 HG -0.04 -0.08 -0.06 -0.04 1.64 1.41 3d37A1 LEU 140 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 3d37A1 LEU 140 HD23 -0.05 -0.02 -0.26 -0.04 0.89 0.52 3d37A1 GLY 141 H -0.04 0.12 0.01 -0.55 8.43 7.97 3d37A1 GLY 141 HA2 -0.04 0.11 0.56 -0.51 4.01 4.13 3d37A1 GLY 141 HA3 -0.04 0.03 0.34 -0.51 4.01 3.83 3d37A1 LYS 142 H -0.02 0.17 0.11 -0.55 8.42 8.12 3d37A1 LYS 142 HA 0.00 0.06 0.71 -0.75 4.32 4.34 3d37A1 LYS 142 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 3d37A1 LYS 142 HB3 0.01 0.02 0.20 -0.04 1.79 1.98 3d37A1 LYS 142 HG2 0.03 -0.02 -0.20 -0.04 1.46 1.24 3d37A1 LYS 142 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 3d37A1 LYS 142 HD2 0.06 -0.01 0.01 -0.04 1.69 1.70 3d37A1 LYS 142 HD3 0.07 0.03 0.01 -0.04 1.68 1.74 3d37A1 LYS 142 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 3d37A1 LYS 142 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 3d37A1 ILE 143 H 0.01 0.16 0.10 -0.55 8.25 7.97 3d37A1 ILE 143 HA 0.08 0.19 0.94 -0.75 4.18 4.64 3d37A1 ILE 143 HB 0.02 -0.03 0.09 -0.04 1.89 1.92 3d37A1 ILE 143 HG12 0.02 -0.09 -0.56 -0.04 1.49 0.81 3d37A1 ILE 143 HG13 0.02 0.02 -0.14 -0.04 1.21 1.08 3d37A1 ILE 143 HG23 0.21 0.00 -0.22 -0.04 0.93 0.88 3d37A1 ILE 143 HD13 0.06 0.03 -0.14 -0.04 0.88 0.79 3d37A1 ASP 144 H 0.06 0.22 0.06 -0.55 8.40 8.20 3d37A1 ASP 144 HA -0.01 0.12 0.67 -0.75 4.63 4.65 3d37A1 ASP 144 HB2 0.04 -0.01 0.14 -0.04 2.71 2.84 3d37A1 ASP 144 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 3d37A1 ILE 145 H -0.06 0.26 0.16 -0.55 8.25 8.06 3d37A1 ILE 145 HA -0.23 0.12 0.85 -0.75 4.18 4.16 3d37A1 ILE 145 HB -0.08 0.08 -0.05 -0.04 1.89 1.79 3d37A1 ILE 145 HG12 -0.06 0.03 0.02 -0.04 1.49 1.45 3d37A1 ILE 145 HG13 -0.04 -0.02 0.09 -0.04 1.21 1.20 3d37A1 ILE 145 HG23 -0.23 -0.02 -0.07 -0.04 0.93 0.57 3d37A1 ILE 145 HD13 -0.03 0.05 0.02 -0.04 0.88 0.88 3d37A1 GLU 146 H -0.08 0.11 0.13 -0.55 8.60 8.21 3d37A1 GLU 146 HA -0.02 0.23 0.81 -0.75 4.29 4.56 3d37A1 GLU 146 HB2 0.00 -0.00 0.03 -0.04 2.09 2.07 3d37A1 GLU 146 HB3 -0.01 0.03 0.02 -0.04 1.99 2.00 3d37A1 GLU 146 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 3d37A1 GLU 146 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.28 3d37A1 PRO 147 HA 0.01 0.14 0.03 -0.51 4.44 4.11 3d37A1 PRO 147 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 3d37A1 PRO 147 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 3d37A1 PRO 147 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 3d37A1 PRO 147 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 3d37A1 PRO 147 HD2 0.01 0.06 0.12 -0.04 3.68 3.83 3d37A1 PRO 147 HD3 0.00 0.13 0.26 -0.04 3.65 4.00 3d37A1 GLY 148 H 0.02 0.05 -0.04 -0.55 8.43 7.91 3d37A1 GLY 148 HA2 0.03 0.13 0.59 -0.51 4.01 4.26 3d37A1 GLY 148 HA3 0.03 -0.05 0.33 -0.51 4.01 3.80 3d37A1 GLU 149 H 0.02 0.44 -0.33 -0.55 8.60 8.18 3d37A1 GLU 149 HA 0.04 -0.03 0.58 -0.75 4.29 4.12 3d37A1 GLU 149 HB2 -0.01 0.16 0.09 -0.04 2.09 2.30 3d37A1 GLU 149 HB3 0.01 -0.02 0.02 -0.04 1.99 1.97 3d37A1 GLU 149 HG2 0.02 -0.03 0.06 -0.04 2.34 2.36 3d37A1 GLU 149 HG3 -0.01 0.01 0.09 -0.04 2.34 2.38 3d37A1 THR 150 H 0.07 -0.02 0.25 -0.55 8.28 8.03 3d37A1 THR 150 HA 0.09 0.40 0.67 -0.75 4.39 4.80 3d37A1 THR 150 HB 0.11 0.34 0.20 -0.04 4.32 4.93 3d37A1 THR 150 HG23 0.07 0.05 0.09 -0.04 1.22 1.39 3d37A1 VAL 151 H 0.12 0.58 0.12 -0.55 8.24 8.51 3d37A1 VAL 151 HA 0.09 0.03 0.46 -0.75 4.13 3.96 3d37A1 VAL 151 HB 0.05 -0.09 0.12 -0.04 2.12 2.16 3d37A1 VAL 151 HG13 0.17 0.01 -0.05 -0.04 0.97 1.06 3d37A1 VAL 151 HG23 0.33 0.04 -0.24 -0.04 0.95 1.04 3d37A1 TRP 152 H 0.26 0.48 -0.29 -0.55 7.97 7.88 3d37A1 TRP 152 HA -0.01 0.08 0.35 -0.75 4.62 4.29 3d37A1 TRP 152 HB2 -0.03 -0.01 -0.30 -0.04 3.23 2.84 3d37A1 TRP 152 HB3 0.00 -0.01 -0.03 -0.04 3.23 3.16 3d37A1 TRP 152 HD1 0.04 -0.00 -0.14 -0.04 7.22 7.07 3d37A1 TRP 152 HE1 0.09 0.13 -0.02 -0.04 10.20 10.36 3d37A1 TRP 152 HE3 -0.04 -0.06 -0.07 -0.04 7.59 7.38 3d37A1 TRP 152 HZ2 0.17 0.33 -0.06 -0.04 7.44 7.84 3d37A1 TRP 152 HZ3 0.00 -0.02 -0.08 -0.04 7.13 6.99 3d37A1 TRP 152 HH2 0.12 -0.12 -0.23 -0.04 7.19 6.92 3d37A1 GLN 153 H 0.20 0.14 -0.08 -0.55 8.47 8.18 3d37A1 GLN 153 HA 0.08 0.06 0.51 -0.75 4.36 4.25 3d37A1 GLN 153 HB2 0.07 -0.02 0.21 -0.04 2.15 2.37 3d37A1 GLN 153 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 3d37A1 GLN 153 HG2 0.12 0.03 0.11 -0.04 2.40 2.61 3d37A1 GLN 153 HG3 0.16 0.00 0.13 -0.04 2.39 2.64 3d37A1 GLN 153 HE21 0.07 0.04 0.04 -0.04 6.97 7.07 3d37A1 GLN 153 HE22 0.09 0.00 0.05 -0.04 7.69 7.79 3d37A1 ALA 154 H 0.00 0.56 -0.33 -0.55 8.40 8.09 3d37A1 ALA 154 HA -0.04 -0.03 0.36 -0.75 4.34 3.88 3d37A1 ALA 154 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 3d37A1 LEU 155 H -0.17 0.56 -0.13 -0.55 8.37 8.08 3d37A1 LEU 155 HA -0.17 0.00 0.42 -0.75 4.35 3.84 3d37A1 LEU 155 HB2 -0.27 0.24 0.14 -0.04 1.64 1.71 3d37A1 LEU 155 HB3 -0.76 0.08 0.11 -0.04 1.64 1.03 3d37A1 LEU 155 HG -0.45 -0.04 -0.05 -0.04 1.64 1.05 3d37A1 LEU 155 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.70 3d37A1 LEU 155 HD23 -0.43 -0.00 -0.10 -0.04 0.89 0.31 3d37A1 THR 156 H -0.32 0.49 -0.23 -0.55 8.28 7.67 3d37A1 THR 156 HA -0.35 0.05 0.43 -0.75 4.39 3.76 3d37A1 THR 156 HB -0.06 0.05 0.22 -0.04 4.32 4.49 3d37A1 THR 156 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 3d37A1 HIS 157 H 0.05 0.59 -0.00 -0.55 8.41 8.50 3d37A1 HIS 157 HA -0.04 -0.01 0.39 -0.75 4.63 4.22 3d37A1 HIS 157 HB2 -0.04 0.21 0.21 -0.04 3.26 3.60 3d37A1 HIS 157 HB3 -0.05 0.04 0.14 -0.04 3.20 3.29 3d37A1 HIS 157 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 3d37A1 HIS 157 HE1 0.00 -0.04 0.04 -0.04 7.75 7.70 3d37A1 ILE 158 H 0.03 0.61 -0.12 -0.55 8.25 8.22 3d37A1 ILE 158 HA -0.00 -0.04 0.28 -0.75 4.18 3.66 3d37A1 ILE 158 HB -0.08 0.12 0.11 -0.04 1.89 2.00 3d37A1 ILE 158 HG12 -0.01 -0.09 -0.02 -0.04 1.49 1.32 3d37A1 ILE 158 HG13 0.02 -0.02 0.05 -0.04 1.21 1.21 3d37A1 ILE 158 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.60 3d37A1 ILE 158 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 3d37A1 ALA 159 H -0.12 0.64 -0.24 -0.55 8.40 8.13 3d37A1 ALA 159 HA -0.11 -0.06 0.28 -0.75 4.34 3.69 3d37A1 ALA 159 HB3 -0.17 -0.01 -0.11 -0.04 1.41 1.08 3d37A1 ASN 160 H -0.09 0.70 -0.14 -0.55 8.53 8.45 3d37A1 ASN 160 HA -0.06 0.16 0.36 -0.75 4.76 4.46 3d37A1 ASN 160 HB2 -0.09 0.08 0.16 -0.04 2.88 2.98 3d37A1 ASN 160 HB3 -0.07 -0.13 0.08 -0.04 2.79 2.63 3d37A1 ASN 160 HD21 0.51 -0.14 0.14 -0.04 7.03 7.49 3d37A1 ASN 160 HD22 0.06 0.74 0.20 -0.04 7.74 8.70 3d37A1 SER 161 H -0.11 0.62 -0.15 -0.55 8.46 8.28 3d37A1 SER 161 HA -0.12 -0.04 0.36 -0.75 4.49 3.94 3d37A1 SER 161 HB2 -0.07 -0.12 0.03 -0.04 3.95 3.75 3d37A1 SER 161 HB3 -0.07 0.12 0.09 -0.04 3.93 4.02 3d37A1 VAL 162 H -0.10 0.43 -0.53 -0.55 8.24 7.48 3d37A1 VAL 162 HA -0.10 0.14 0.86 -0.75 4.13 4.28 3d37A1 VAL 162 HB -0.10 -0.04 0.14 -0.04 2.12 2.08 3d37A1 VAL 162 HG13 -0.08 -0.03 -0.10 -0.04 0.97 0.72 3d37A1 VAL 162 HG23 -0.09 0.07 -0.01 -0.04 0.95 0.88 3d37A1 GLY 163 H -0.12 0.61 -0.21 -0.55 8.43 8.16 3d37A1 GLY 163 HA2 -0.14 0.04 0.36 -0.51 4.01 3.76 3d37A1 GLY 163 HA3 -0.15 -0.08 0.38 -0.51 4.01 3.65 3d37A1 LEU 164 H -0.12 0.52 -0.08 -0.55 8.37 8.15 3d37A1 LEU 164 HA -0.19 0.20 0.79 -0.75 4.35 4.40 3d37A1 LEU 164 HB2 -0.11 0.02 -0.01 -0.04 1.64 1.49 3d37A1 LEU 164 HB3 -0.11 -0.15 0.11 -0.04 1.64 1.45 3d37A1 LEU 164 HG -0.13 0.17 -0.36 -0.04 1.64 1.28 3d37A1 LEU 164 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.58 3d37A1 LEU 164 HD23 -0.17 0.05 -0.23 -0.04 0.89 0.50 3d37A1 HIS 165 H 0.05 0.49 0.35 -0.55 8.41 8.75 3d37A1 HIS 165 HA 0.05 0.12 0.56 -0.75 4.63 4.61 3d37A1 HIS 165 HB2 0.09 -0.03 -0.24 -0.04 3.26 3.05 3d37A1 HIS 165 HB3 0.50 -0.03 -0.08 -0.04 3.20 3.55 3d37A1 HIS 165 HD2 0.74 0.10 -0.09 -0.04 6.97 7.67 3d37A1 HIS 165 HE1 0.27 -0.09 0.05 -0.04 7.75 7.93 3d37A1 PRO 166 HA -0.14 0.30 0.93 -0.51 4.44 5.03 3d37A1 PRO 166 HB2 -0.69 -0.01 -0.04 -0.04 2.28 1.50 3d37A1 PRO 166 HB3 -0.48 -0.01 0.04 -0.04 2.02 1.52 3d37A1 PRO 166 HG2 -0.76 0.04 0.06 -0.04 2.03 1.34 3d37A1 PRO 166 HG3 -0.96 -0.03 -0.15 -0.04 2.03 0.85 3d37A1 PRO 166 HD2 -1.36 0.13 0.23 -0.04 3.68 2.63 3d37A1 PRO 166 HD3 -0.47 0.12 0.14 -0.04 3.65 3.40 3d37A1 TRP 167 H -0.15 0.57 0.38 -0.55 7.97 8.22 3d37A1 TRP 167 HA 0.62 0.10 0.28 -0.75 4.62 4.87 3d37A1 TRP 167 HB2 0.33 0.02 0.13 -0.04 3.23 3.67 3d37A1 TRP 167 HB3 0.59 0.19 0.09 -0.04 3.23 4.06 3d37A1 TRP 167 HD1 0.22 0.16 -0.59 -0.04 7.22 6.97 3d37A1 TRP 167 HE1 0.28 -0.03 -0.17 -0.04 10.20 10.24 3d37A1 TRP 167 HE3 0.52 0.06 -0.62 -0.04 7.59 7.52 3d37A1 TRP 167 HZ2 0.28 0.01 -0.12 -0.04 7.44 7.57 3d37A1 TRP 167 HZ3 0.11 0.10 -0.40 -0.04 7.13 6.91 3d37A1 TRP 167 HH2 0.10 0.04 -0.21 -0.04 7.19 7.08 3d37A1 LEU 168 H 0.43 0.17 0.20 -0.55 8.37 8.62 3d37A1 LEU 168 HA 0.18 0.27 1.03 -0.75 4.35 5.09 3d37A1 LEU 168 HB2 0.15 -0.07 0.20 -0.04 1.64 1.88 3d37A1 LEU 168 HB3 0.14 0.11 -0.00 -0.04 1.64 1.85 3d37A1 LEU 168 HG 0.09 -0.31 0.04 -0.04 1.64 1.43 3d37A1 LEU 168 HD13 0.13 0.04 -0.25 -0.04 0.93 0.80 3d37A1 LEU 168 HD23 0.27 0.02 -0.14 -0.04 0.89 1.00 3d37A1 GLU 169 H 0.16 0.67 0.25 -0.55 8.60 9.14 3d37A1 GLU 169 HA 0.31 0.22 0.72 -0.75 4.29 4.79 3d37A1 GLU 169 HB2 0.13 -0.14 0.08 -0.04 2.09 2.11 3d37A1 GLU 169 HB3 0.17 0.01 0.10 -0.04 1.99 2.23 3d37A1 GLU 169 HG2 0.41 0.03 -0.16 -0.04 2.34 2.57 3d37A1 GLU 169 HG3 0.11 0.04 -0.10 -0.04 2.34 2.35 3d37A1 PRO 170 HA 0.07 0.08 0.22 -0.51 4.44 4.31 3d37A1 PRO 170 HB2 0.07 -0.01 -0.00 -0.04 2.28 2.29 3d37A1 PRO 170 HB3 0.06 0.03 -0.14 -0.04 2.02 1.93 3d37A1 PRO 170 HG2 0.08 0.05 0.09 -0.04 2.03 2.21 3d37A1 PRO 170 HG3 0.07 0.17 0.12 -0.04 2.03 2.34 3d37A1 PRO 170 HD2 0.14 0.08 0.19 -0.04 3.68 4.04 3d37A1 PRO 170 HD3 0.15 0.20 0.22 -0.04 3.65 4.17 3d37A1 ASP 171 H 0.08 0.11 -0.26 -0.55 8.40 7.78 3d37A1 ASP 171 HA 0.04 0.17 0.65 -0.75 4.63 4.74 3d37A1 ASP 171 HB2 0.04 0.04 0.14 -0.04 2.71 2.88 3d37A1 ASP 171 HB3 0.05 0.03 0.04 -0.04 2.70 2.77 3d37A1 GLY 172 H 0.08 0.55 -0.39 -0.55 8.43 8.13 3d37A1 GLY 172 HA2 0.09 -0.02 0.30 -0.51 4.01 3.87 3d37A1 GLY 172 HA3 0.07 0.17 0.56 -0.51 4.01 4.30 3d37A1 THR 173 H 0.07 -0.03 -0.25 -0.55 8.28 7.53 3d37A1 THR 173 HA 0.05 0.18 0.66 -0.75 4.39 4.53 3d37A1 THR 173 HB 0.06 -0.12 -0.00 -0.04 4.32 4.21 3d37A1 THR 173 HG23 0.01 0.04 -0.30 -0.04 1.22 0.93 3d37A1 LEU 174 H 0.04 0.45 0.33 -0.55 8.37 8.64 3d37A1 LEU 174 HA 0.05 0.11 0.81 -0.75 4.35 4.56 3d37A1 LEU 174 HB2 0.09 -0.01 0.08 -0.04 1.64 1.77 3d37A1 LEU 174 HB3 0.02 0.01 0.17 -0.04 1.64 1.80 3d37A1 LEU 174 HG -0.07 0.01 -0.30 -0.04 1.64 1.25 3d37A1 LEU 174 HD13 0.11 0.01 -0.08 -0.04 0.93 0.93 3d37A1 LEU 174 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 3d37A1 VAL 175 H -0.27 0.86 0.41 -0.55 8.24 8.69 3d37A1 VAL 175 HA -0.28 0.24 0.89 -0.75 4.13 4.22 3d37A1 VAL 175 HB -1.51 0.04 0.06 -0.04 2.12 0.67 3d37A1 VAL 175 HG13 -0.76 -0.01 -0.29 -0.04 0.97 -0.13 3d37A1 VAL 175 HG23 -0.13 -0.02 -0.24 -0.04 0.95 0.53 3d37A1 VAL 176 H -0.26 0.55 0.28 -0.55 8.24 8.27 3d37A1 VAL 176 HA -0.29 0.23 0.36 -0.75 4.13 3.68 3d37A1 VAL 176 HB -0.16 -0.05 0.05 -0.04 2.12 1.91 3d37A1 VAL 176 HG13 -0.15 -0.01 -0.17 -0.04 0.97 0.61 3d37A1 VAL 176 HG23 -0.20 0.00 -0.08 -0.04 0.95 0.64 3d37A1 GLY 177 H -0.13 0.46 0.21 -0.55 8.43 8.42 3d37A1 GLY 177 HA2 -0.11 0.06 0.37 -0.51 4.01 3.81 3d37A1 GLY 177 HA3 -0.08 0.03 0.38 -0.51 4.01 3.83 3d37A1 GLY 178 H 0.24 0.59 0.33 -0.55 8.43 9.04 3d37A1 GLY 178 HA2 -0.43 0.05 0.58 -0.51 4.01 3.71 3d37A1 GLY 178 HA3 -0.25 0.08 0.42 -0.51 4.01 3.75 3d37A1 ALA 179 H -0.38 0.21 0.12 -0.55 8.40 7.80 3d37A1 ALA 179 HA -0.01 0.08 0.49 -0.75 4.34 4.15 3d37A1 ALA 179 HB3 -0.78 0.03 -0.04 -0.04 1.41 0.58 3d37A1 ASP 180 H -0.15 0.22 0.17 -0.55 8.40 8.10 3d37A1 ASP 180 HA -0.26 0.22 1.06 -0.75 4.63 4.89 3d37A1 ASP 180 HB2 -0.81 0.09 0.04 -0.04 2.71 1.99 3d37A1 ASP 180 HB3 -0.25 0.03 0.24 -0.04 2.70 2.68 3d37A1 TYR 181 H -0.09 0.31 0.05 -0.55 8.29 8.01 3d37A1 TYR 181 HA 0.03 0.17 0.57 -0.75 4.56 4.58 3d37A1 TYR 181 HB2 -0.02 0.08 0.04 -0.04 3.06 3.12 3d37A1 TYR 181 HB3 -0.01 -0.01 0.11 -0.04 2.98 3.03 3d37A1 TYR 181 HD2 -0.02 0.09 -0.03 -0.04 7.15 7.15 3d37A1 TYR 181 HE2 -0.29 0.13 -0.13 -0.04 6.85 6.52 3d37A1 SER 182 H -0.02 0.02 -0.26 -0.55 8.46 7.65 3d37A1 SER 182 HA 0.04 0.12 0.65 -0.75 4.49 4.55 3d37A1 SER 182 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 3d37A1 SER 182 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 3d37A1 SER 183 H -0.03 0.08 -0.20 -0.55 8.46 7.76 3d37A1 SER 183 HA 0.01 0.04 0.37 -0.75 4.49 4.15 3d37A1 SER 183 HB2 0.03 0.10 0.14 -0.04 3.95 4.17 3d37A1 SER 183 HB3 0.03 0.04 0.02 -0.04 3.93 3.97 3d37A1 PRO 184 HA 0.04 0.08 0.42 -0.51 4.44 4.47 3d37A1 PRO 184 HB2 0.03 0.03 -0.00 -0.04 2.28 2.30 3d37A1 PRO 184 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 3d37A1 PRO 184 HG2 0.02 -0.03 0.08 -0.04 2.03 2.06 3d37A1 PRO 184 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 3d37A1 PRO 184 HD2 0.02 0.03 0.18 -0.04 3.68 3.86 3d37A1 PRO 184 HD3 0.02 0.17 0.24 -0.04 3.65 4.03 3d37A1 PRO 185 HA 0.12 0.10 0.43 -0.51 4.44 4.58 3d37A1 PRO 185 HB2 0.12 -0.02 -0.05 -0.04 2.28 2.30 3d37A1 PRO 185 HB3 0.15 -0.09 -0.16 -0.04 2.02 1.88 3d37A1 PRO 185 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 3d37A1 PRO 185 HG3 0.08 0.03 -0.01 -0.04 2.03 2.09 3d37A1 PRO 185 HD2 0.03 0.06 0.15 -0.04 3.68 3.88 3d37A1 PRO 185 HD3 0.04 0.19 0.17 -0.04 3.65 4.01 3d37A1 VAL 186 H 0.13 0.52 0.41 -0.55 8.24 8.74 3d37A1 VAL 186 HA 0.04 0.20 0.45 -0.75 4.13 4.07 3d37A1 VAL 186 HB -0.03 -0.08 0.10 -0.04 2.12 2.07 3d37A1 VAL 186 HG13 0.04 0.02 0.04 -0.04 0.97 1.02 3d37A1 VAL 186 HG23 0.08 0.02 -0.04 -0.04 0.95 0.97 3d37A1 ALA 187 H 0.15 0.23 0.01 -0.55 8.40 8.25 3d37A1 ALA 187 HA 0.10 0.10 0.64 -0.75 4.34 4.43 3d37A1 ALA 187 HB3 0.23 0.02 -0.10 -0.04 1.41 1.52 3d37A1 THR 188 H 0.13 0.22 0.15 -0.55 8.28 8.24 3d37A1 THR 188 HA 0.14 0.34 0.89 -0.75 4.39 5.01 3d37A1 THR 188 HB 0.11 -0.03 0.13 -0.04 4.32 4.49 3d37A1 THR 188 HG23 -0.08 -0.01 -0.23 -0.04 1.22 0.86 3d37A1 LEU 189 H 0.07 0.73 0.29 -0.55 8.37 8.91 3d37A1 LEU 189 HA 0.09 0.15 0.96 -0.75 4.35 4.80 3d37A1 LEU 189 HB2 0.05 0.00 0.05 -0.04 1.64 1.70 3d37A1 LEU 189 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 3d37A1 LEU 189 HG 0.21 -0.06 -0.25 -0.04 1.64 1.50 3d37A1 LEU 189 HD13 -0.15 0.01 -0.13 -0.04 0.93 0.62 3d37A1 LEU 189 HD23 0.27 0.04 -0.08 -0.04 0.89 1.08 3d37A1 CYS 190 H 0.06 0.16 0.27 -0.55 8.50 8.44 3d37A1 CYS 190 HA 0.08 0.34 1.00 -0.75 4.58 5.24 3d37A1 CYS 190 HB2 0.05 0.04 0.13 -0.04 2.97 3.14 3d37A1 CYS 190 HB3 0.01 0.02 -0.16 -0.04 2.97 2.80 3d37A1 TRP 191 H 0.23 0.59 0.41 -0.55 7.97 8.65 3d37A1 TRP 191 HA -0.00 0.22 0.91 -0.75 4.62 4.99 3d37A1 TRP 191 HB2 -0.02 0.04 0.01 -0.04 3.23 3.22 3d37A1 TRP 191 HB3 0.01 -0.09 0.24 -0.04 3.23 3.34 3d37A1 TRP 191 HD1 0.03 -0.19 -0.19 -0.04 7.22 6.83 3d37A1 TRP 191 HE1 0.02 -0.04 -0.09 -0.04 10.20 10.06 3d37A1 TRP 191 HE3 -0.02 -0.04 -0.18 -0.04 7.59 7.31 3d37A1 TRP 191 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.33 3d37A1 TRP 191 HZ3 -0.02 0.08 -0.51 -0.04 7.13 6.64 3d37A1 TRP 191 HH2 -0.01 0.06 -0.05 -0.04 7.19 7.15 3d37A1 SER 192 H -0.86 0.45 0.12 -0.55 8.46 7.62 3d37A1 SER 192 HA -0.29 -0.00 0.49 -0.75 4.49 3.94 3d37A1 SER 192 HB2 -0.08 0.14 0.01 -0.04 3.95 3.97 3d37A1 SER 192 HB3 -0.18 0.26 0.13 -0.04 3.93 4.09 3d37A1 ARG 193 H -0.14 0.12 0.13 -0.55 8.46 8.02 3d37A1 ARG 193 HA -0.29 0.25 0.71 -0.75 4.34 4.26 3d37A1 ARG 193 HB2 0.03 -0.06 0.10 -0.04 1.90 1.93 3d37A1 ARG 193 HB3 -0.01 0.06 0.11 -0.04 1.80 1.92 3d37A1 ARG 193 HG2 0.08 0.07 0.05 -0.04 1.67 1.83 3d37A1 ARG 193 HG3 0.05 -0.03 -0.05 -0.04 1.67 1.61 3d37A1 ARG 193 HD2 0.34 0.04 0.00 -0.04 3.22 3.56 3d37A1 ARG 193 HD3 0.31 -0.07 0.02 -0.04 3.22 3.44 3d37A1 THR 194 H -0.11 -0.19 -0.17 -0.55 8.28 7.26 3d37A1 THR 194 HA -0.06 0.29 0.82 -0.75 4.39 4.69 3d37A1 THR 194 HB -0.02 0.03 0.05 -0.04 4.32 4.33 3d37A1 THR 194 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 3d37A1 ASP 195 H -0.10 -0.10 -0.00 -0.55 8.40 7.66 3d37A1 ASP 195 HA -0.04 0.14 0.83 -0.75 4.63 4.81 3d37A1 ASP 195 HB2 -0.03 0.02 0.09 -0.04 2.71 2.74 3d37A1 ASP 195 HB3 -0.06 -0.01 0.14 -0.04 2.70 2.72 3d37A1 SER 196 H -0.05 0.23 0.15 -0.55 8.46 8.24 3d37A1 SER 196 HA -0.08 0.22 0.45 -0.75 4.49 4.33 3d37A1 SER 196 HB2 -0.04 0.05 0.06 -0.04 3.95 3.99 3d37A1 SER 196 HB3 -0.04 0.04 0.07 -0.04 3.93 3.97 3d37A1 ARG 197 H -0.03 -0.03 -0.21 -0.55 8.46 7.64 3d37A1 ARG 197 HA -0.01 0.13 0.51 -0.75 4.34 4.23 3d37A1 ARG 197 HB2 -0.01 -0.04 -0.02 -0.04 1.90 1.80 3d37A1 ARG 197 HB3 0.00 0.04 0.07 -0.04 1.80 1.88 3d37A1 ARG 197 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.65 3d37A1 ARG 197 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 3d37A1 ARG 197 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 3d37A1 ARG 197 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 3d37A1 CYS 198 H -0.06 0.23 -0.49 -0.55 8.50 7.63 3d37A1 CYS 198 HA -0.02 -0.01 0.61 -0.75 4.58 4.41 3d37A1 CYS 198 HB2 -0.15 0.24 0.07 -0.04 2.97 3.08 3d37A1 CYS 198 HB3 -0.10 0.07 -0.35 -0.04 2.97 2.54 3d37A1 ASN 199 H 0.01 0.03 0.36 -0.55 8.53 8.37 3d37A1 ASN 199 HA -0.02 0.21 0.30 -0.75 4.76 4.49 3d37A1 ASN 199 HB2 0.06 -0.02 0.11 -0.04 2.88 2.99 3d37A1 ASN 199 HB3 0.03 0.15 0.01 -0.04 2.79 2.94 3d37A1 ASN 199 HD21 0.08 -0.04 0.31 -0.04 7.03 7.33 3d37A1 ASN 199 HD22 0.04 0.09 0.33 -0.04 7.74 8.16 3d37A1 ILE 200 H 0.04 0.28 0.23 -0.55 8.25 8.25 3d37A1 ILE 200 HA 0.07 0.08 0.62 -0.75 4.18 4.19 3d37A1 ILE 200 HB 0.35 -0.04 0.03 -0.04 1.89 2.19 3d37A1 ILE 200 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 3d37A1 ILE 200 HG13 0.08 -0.10 -0.02 -0.04 1.21 1.13 3d37A1 ILE 200 HG23 0.27 0.00 -0.25 -0.04 0.93 0.91 3d37A1 ILE 200 HD13 0.11 -0.04 -0.45 -0.04 0.88 0.46 3d37A1 GLU 201 H 0.07 0.56 0.46 -0.55 8.60 9.15 3d37A1 GLU 201 HA 0.09 0.14 0.73 -0.75 4.29 4.50 3d37A1 GLU 201 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 3d37A1 GLU 201 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 3d37A1 GLU 201 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 3d37A1 GLU 201 HG3 0.04 0.08 0.10 -0.04 2.34 2.51 3d37A1 ARG 202 H 0.11 0.33 0.16 -0.55 8.46 8.52 3d37A1 ARG 202 HA 0.06 0.06 0.64 -0.75 4.34 4.35 3d37A1 ARG 202 HB2 0.04 0.17 -0.19 -0.04 1.90 1.88 3d37A1 ARG 202 HB3 0.01 -0.06 -0.15 -0.04 1.80 1.55 3d37A1 ARG 202 HG2 -0.06 -0.06 -0.14 -0.04 1.67 1.36 3d37A1 ARG 202 HG3 -0.06 0.04 -0.11 -0.04 1.67 1.49 3d37A1 ARG 202 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 3d37A1 ARG 202 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.02 3d37A1 MET 203 H -0.23 0.27 0.11 -0.55 8.47 8.08 3d37A1 MET 203 HA -0.19 0.25 0.87 -0.75 4.52 4.69 3d37A1 MET 203 HB2 -0.24 -0.03 -0.10 -0.04 2.15 1.75 3d37A1 MET 203 HB3 -0.52 -0.02 0.09 -0.04 2.03 1.55 3d37A1 MET 203 HG2 -0.33 -0.01 -0.20 -0.04 2.63 2.04 3d37A1 MET 203 HG3 -0.27 0.06 -0.07 -0.04 2.56 2.24 3d37A1 MET 203 HE3 -0.04 0.00 -0.14 -0.04 2.10 1.88 3d37A1 ASP 204 H -0.23 0.72 0.24 -0.55 8.40 8.58 3d37A1 ASP 204 HA -0.19 0.14 0.81 -0.75 4.63 4.63 3d37A1 ASP 204 HB2 -0.19 -0.02 0.12 -0.04 2.71 2.58 3d37A1 ASP 204 HB3 -0.17 0.04 -0.01 -0.04 2.70 2.52 3d37A1 ILE 205 H -0.24 0.21 0.13 -0.55 8.25 7.81 3d37A1 ILE 205 HA -0.65 0.34 1.15 -0.75 4.18 4.27 3d37A1 ILE 205 HB -0.49 -0.01 0.07 -0.04 1.89 1.42 3d37A1 ILE 205 HG12 -0.44 0.02 -0.32 -0.04 1.49 0.70 3d37A1 ILE 205 HG13 -0.32 -0.03 -0.16 -0.04 1.21 0.66 3d37A1 ILE 205 HG23 -1.43 0.01 -0.08 -0.04 0.93 -0.61 3d37A1 ILE 205 HD13 -0.40 0.00 -0.09 -0.04 0.88 0.36 3d37A1 GLU 206 H -0.79 0.68 0.34 -0.55 8.60 8.28 3d37A1 GLU 206 HA -0.13 0.14 0.93 -0.75 4.29 4.48 3d37A1 GLU 206 HB2 -0.29 -0.02 0.08 -0.04 2.09 1.82 3d37A1 GLU 206 HB3 -0.11 0.04 -0.06 -0.04 1.99 1.82 3d37A1 GLU 206 HG2 -0.13 0.05 -0.13 -0.04 2.34 2.08 3d37A1 GLU 206 HG3 -0.26 -0.06 -0.37 -0.04 2.34 1.61 3d37A1 TRP 207 H 0.40 0.21 0.18 -0.55 7.97 8.21 3d37A1 TRP 207 HA 0.06 0.48 1.12 -0.75 4.62 5.53 3d37A1 TRP 207 HB2 0.03 -0.06 0.10 -0.04 3.23 3.25 3d37A1 TRP 207 HB3 0.06 0.04 0.01 -0.04 3.23 3.30 3d37A1 TRP 207 HD1 0.19 0.06 -0.01 -0.04 7.22 7.43 3d37A1 TRP 207 HE1 0.20 -0.00 -0.05 -0.04 10.20 10.31 3d37A1 TRP 207 HE3 0.01 -0.02 -0.01 -0.04 7.59 7.52 3d37A1 TRP 207 HZ2 0.22 0.01 -0.06 -0.04 7.44 7.57 3d37A1 TRP 207 HZ3 0.02 0.04 -0.04 -0.04 7.13 7.10 3d37A1 TRP 207 HH2 0.18 -0.01 -0.04 -0.04 7.19 7.27 3d37A1 ASP 208 H 0.19 0.73 0.31 -0.55 8.40 9.09 3d37A1 ASP 208 HA 0.07 0.06 0.86 -0.75 4.63 4.86 3d37A1 ASP 208 HB2 0.03 0.02 -0.26 -0.04 2.71 2.46 3d37A1 ASP 208 HB3 0.04 0.19 0.07 -0.04 2.70 2.95 3d37A1 THR 209 H 0.01 0.17 0.13 -0.55 8.28 8.03 3d37A1 THR 209 HA -0.04 0.23 0.81 -0.75 4.39 4.64 3d37A1 THR 209 HB -0.06 0.05 0.17 -0.04 4.32 4.44 3d37A1 THR 209 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 3d37A1 ASP 210 H -0.06 0.09 -0.22 -0.55 8.40 7.66 3d37A1 ASP 210 HA -0.12 0.06 0.34 -0.75 4.63 4.15 3d37A1 ASP 210 HB2 -0.06 -0.01 0.01 -0.04 2.71 2.60 3d37A1 ASP 210 HB3 -0.12 0.07 -0.20 -0.04 2.70 2.41 3d37A1 ASN 211 H -0.27 0.13 -0.37 -0.55 8.53 7.47 3d37A1 ASN 211 HA -1.32 0.20 0.69 -0.75 4.76 3.58 3d37A1 ASN 211 HB2 -0.25 0.03 0.01 -0.04 2.88 2.62 3d37A1 ASN 211 HB3 -1.09 -0.01 0.15 -0.04 2.79 1.80 3d37A1 ASN 211 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.95 3d37A1 ASN 211 HD22 0.05 0.02 -0.07 -0.04 7.74 7.70 3d37A1 ARG 212 H -0.55 0.44 -0.49 -0.55 8.46 7.31 3d37A1 ARG 212 HA -0.24 0.11 0.81 -0.75 4.34 4.27 3d37A1 ARG 212 HB2 -0.10 -0.02 0.01 -0.04 1.90 1.76 3d37A1 ARG 212 HB3 -0.17 0.08 0.17 -0.04 1.80 1.84 3d37A1 ARG 212 HG2 -0.05 -0.02 -0.18 -0.04 1.67 1.38 3d37A1 ARG 212 HG3 0.00 0.05 -0.06 -0.04 1.67 1.62 3d37A1 ARG 212 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 3d37A1 ARG 212 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 3d37A1 PHE 213 H -0.05 0.16 0.01 -0.55 8.34 7.91 3d37A1 PHE 213 HA -0.10 0.21 0.72 -0.75 4.62 4.70 3d37A1 PHE 213 HB2 -0.02 -0.07 -0.11 -0.04 3.15 2.91 3d37A1 PHE 213 HB3 -0.10 0.16 0.05 -0.04 3.06 3.12 3d37A1 PHE 213 HD2 -0.40 0.06 -0.13 -0.04 7.28 6.77 3d37A1 PHE 213 HE2 -1.45 0.01 -0.06 -0.04 7.38 5.84 3d37A1 PHE 213 HZ -0.56 -0.02 -0.03 -0.04 7.32 6.66 3d37A1 SER 214 H 0.08 0.36 0.18 -0.55 8.46 8.53 3d37A1 SER 214 HA 0.03 0.09 0.61 -0.75 4.49 4.47 3d37A1 SER 214 HB2 0.00 0.10 -0.01 -0.04 3.95 4.01 3d37A1 SER 214 HB3 -0.00 0.22 0.16 -0.04 3.93 4.27 3d37A1 GLU 215 H -0.02 0.14 0.10 -0.55 8.60 8.27 3d37A1 GLU 215 HA -0.04 0.33 0.81 -0.75 4.29 4.63 3d37A1 GLU 215 HB2 -0.06 -0.11 0.05 -0.04 2.09 1.94 3d37A1 GLU 215 HB3 -0.07 0.04 0.03 -0.04 1.99 1.95 3d37A1 GLU 215 HG2 -0.07 0.10 0.01 -0.04 2.34 2.33 3d37A1 GLU 215 HG3 -0.03 -0.07 -0.20 -0.04 2.34 2.01 3d37A1 VAL 216 H 0.04 0.55 0.22 -0.55 8.24 8.50 3d37A1 VAL 216 HA -0.18 0.26 0.99 -0.75 4.13 4.44 3d37A1 VAL 216 HB 0.16 -0.06 0.06 -0.04 2.12 2.24 3d37A1 VAL 216 HG13 -0.66 -0.01 -0.24 -0.04 0.97 0.02 3d37A1 VAL 216 HG23 0.19 0.00 -0.26 -0.04 0.95 0.84 3d37A1 THR 217 H -0.23 0.69 0.37 -0.55 8.28 8.56 3d37A1 THR 217 HA -0.10 0.12 1.02 -0.75 4.39 4.68 3d37A1 THR 217 HB -0.05 0.04 0.01 -0.04 4.32 4.28 3d37A1 THR 217 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.98 3d37A1 PHE 218 H 0.20 0.64 0.38 -0.55 8.34 9.01 3d37A1 PHE 218 HA 0.04 0.23 0.99 -0.75 4.62 5.12 3d37A1 PHE 218 HB2 0.30 0.04 0.20 -0.04 3.15 3.65 3d37A1 PHE 218 HB3 0.14 0.00 0.02 -0.04 3.06 3.18 3d37A1 PHE 218 HD2 0.10 0.09 -0.01 -0.04 7.28 7.42 3d37A1 PHE 218 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 3d37A1 PHE 218 HZ 0.08 0.02 -0.07 -0.04 7.32 7.31 3d37A1 LEU 219 H 0.06 0.63 0.46 -0.55 8.37 8.97 3d37A1 LEU 219 HA 0.04 0.34 1.09 -0.75 4.35 5.07 3d37A1 LEU 219 HB2 -0.40 -0.09 0.06 -0.04 1.64 1.17 3d37A1 LEU 219 HB3 -0.35 0.05 0.05 -0.04 1.64 1.35 3d37A1 LEU 219 HG -0.09 -0.02 -0.24 -0.04 1.64 1.26 3d37A1 LEU 219 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 3d37A1 LEU 219 HD23 0.02 0.05 -0.17 -0.04 0.89 0.75 3d37A1 ALA 220 H 0.08 0.77 0.31 -0.55 8.40 9.01 3d37A1 ALA 220 HA 0.09 0.14 0.44 -0.75 4.34 4.26 3d37A1 ALA 220 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 3d37A1 GLN 221 H 0.15 0.32 0.18 -0.55 8.47 8.57 3d37A1 GLN 221 HA 0.11 -0.10 1.03 -0.75 4.36 4.64 3d37A1 SER 222 H 0.06 0.01 0.14 -0.55 8.46 8.13 3d37A1 SER 222 HA 0.07 0.10 0.33 -0.75 4.49 4.23 3d37A1 SER 222 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 3d37A1 SER 222 HB3 0.06 -0.20 0.06 -0.04 3.93 3.81 3d37A1 HIS 223 H 0.14 0.23 0.21 -0.55 8.41 8.45 3d37A1 HIS 223 HA 0.01 0.12 0.56 -0.75 4.63 4.57 3d37A1 HIS 223 HB2 0.00 0.04 0.20 -0.04 3.26 3.46 3d37A1 HIS 223 HB3 0.00 -0.06 0.13 -0.04 3.20 3.23 3d37A1 HIS 223 HD2 0.00 0.02 0.07 -0.04 6.97 7.02 3d37A1 HIS 223 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 3d37A1 GLY 224 H 0.07 -0.00 -0.16 -0.55 8.43 7.79 3d37A1 GLY 224 HA2 -0.06 0.21 0.30 -0.51 4.01 3.96 3d37A1 GLY 224 HA3 -0.05 0.06 0.13 -0.51 4.01 3.65 3d37A1 HIS 232 HA 0.03 -0.12 0.15 -0.75 4.63 3.94 3d37A1 HIS 232 HB2 0.03 -0.01 0.07 -0.04 3.26 3.32 3d37A1 HIS 232 HB3 0.05 0.06 0.00 -0.04 3.20 3.26 3d37A1 HIS 232 HD2 0.04 -0.10 -0.32 -0.04 6.97 6.54 3d37A1 HIS 232 HE1 0.03 0.01 -0.05 -0.04 7.75 7.69 3d37A1 ASP 233 H 0.09 -0.02 0.25 -0.55 8.40 8.18 3d37A1 ASP 233 HA 0.07 0.17 0.57 -0.75 4.63 4.68 3d37A1 ASP 233 HB2 0.04 -0.01 0.02 -0.04 2.71 2.72 3d37A1 ASP 233 HB3 0.04 0.04 -0.10 -0.04 2.70 2.63 3d37A1 LEU 234 H 0.11 0.59 0.11 -0.55 8.37 8.63 3d37A1 LEU 234 HA 0.08 0.13 0.86 -0.75 4.35 4.66 3d37A1 LEU 234 HB2 0.09 -0.03 -0.06 -0.04 1.64 1.60 3d37A1 LEU 234 HB3 0.08 -0.06 -0.16 -0.04 1.64 1.46 3d37A1 LEU 234 HG 0.07 -0.08 -0.29 -0.04 1.64 1.30 3d37A1 LEU 234 HD13 0.05 -0.01 -0.44 -0.04 0.93 0.49 3d37A1 LEU 234 HD23 0.05 0.00 -0.25 -0.04 0.89 0.66 3d37A1 LYS 235 H 0.13 0.21 0.10 -0.55 8.42 8.30 3d37A1 LYS 235 HA 0.15 0.41 0.95 -0.75 4.32 5.08 3d37A1 LYS 235 HB2 0.09 0.08 -0.48 -0.04 1.87 1.52 3d37A1 LYS 235 HB3 0.09 -0.05 -0.01 -0.04 1.79 1.78 3d37A1 LYS 235 HG2 0.07 0.12 0.01 -0.04 1.46 1.62 3d37A1 LYS 235 HG3 0.05 0.01 -0.09 -0.04 1.46 1.40 3d37A1 LYS 235 HD2 0.06 -0.05 -0.24 -0.04 1.69 1.42 3d37A1 LYS 235 HD3 0.02 -0.04 -0.14 -0.04 1.68 1.48 3d37A1 LYS 235 HE2 0.03 0.04 -0.07 -0.04 2.99 2.96 3d37A1 LYS 235 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 3d37A1 TRP 236 H 0.32 0.62 0.29 -0.55 7.97 8.65 3d37A1 TRP 236 HA 0.08 0.10 0.63 -0.75 4.62 4.67 3d37A1 TRP 236 HB2 0.04 -0.01 -0.01 -0.04 3.23 3.22 3d37A1 TRP 236 HB3 0.08 -0.02 0.04 -0.04 3.23 3.28 3d37A1 TRP 236 HD1 0.05 -0.00 0.11 -0.04 7.22 7.33 3d37A1 TRP 236 HE1 0.06 -0.00 0.01 -0.04 10.20 10.23 3d37A1 TRP 236 HE3 -0.11 -0.04 -0.11 -0.04 7.59 7.29 3d37A1 TRP 236 HZ2 0.13 0.01 -0.03 -0.04 7.44 7.50 3d37A1 TRP 236 HZ3 -0.32 -0.02 -0.17 -0.04 7.13 6.59 3d37A1 TRP 236 HH2 0.08 0.01 -0.07 -0.04 7.19 7.18 3d37A1 VAL 237 H -0.43 0.20 0.16 -0.55 8.24 7.61 3d37A1 VAL 237 HA -0.26 0.32 1.32 -0.75 4.13 4.75 3d37A1 VAL 237 HB -0.13 -0.02 0.04 -0.04 2.12 1.98 3d37A1 VAL 237 HG13 -0.09 -0.01 -0.04 -0.04 0.97 0.78 3d37A1 VAL 237 HG23 -0.17 0.02 -0.22 -0.04 0.95 0.55 3d37A1 TYR 238 H -0.19 0.59 0.38 -0.55 8.29 8.52 3d37A1 TYR 238 HA -0.48 0.12 0.79 -0.75 4.56 4.24 3d37A1 TYR 238 HB2 -0.50 0.00 -0.01 -0.04 3.06 2.51 3d37A1 TYR 238 HB3 0.01 0.02 0.14 -0.04 2.98 3.11 3d37A1 TYR 238 HD2 0.17 -0.05 -0.12 -0.04 7.15 7.10 3d37A1 TYR 238 HE2 0.16 0.04 -0.09 -0.04 6.85 6.91 3d37A1 LYS 239 H -0.62 0.28 0.21 -0.55 8.42 7.73 3d37A1 LYS 239 HA -0.34 0.31 0.71 -0.75 4.32 4.25 3d37A1 LYS 239 HB2 -0.19 -0.04 -0.03 -0.04 1.87 1.56 3d37A1 LYS 239 HB3 -0.15 0.09 0.06 -0.04 1.79 1.75 3d37A1 LYS 239 HG2 -0.17 0.08 -0.38 -0.04 1.46 0.96 3d37A1 LYS 239 HG3 -0.20 -0.03 -0.27 -0.04 1.46 0.91 3d37A1 LYS 239 HD2 -0.08 0.03 -0.07 -0.04 1.69 1.53 3d37A1 LYS 239 HD3 -0.09 -0.03 -0.10 -0.04 1.68 1.42 3d37A1 LYS 239 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.82 3d37A1 LYS 239 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.84 3d37A1 ASP 240 H -0.23 0.49 0.21 -0.55 8.40 8.32 3d37A1 ASP 240 HA -0.16 0.23 0.85 -0.75 4.63 4.80 3d37A1 ASP 240 HB2 0.02 -0.11 0.12 -0.04 2.71 2.70 3d37A1 ASP 240 HB3 0.07 0.06 0.14 -0.04 2.70 2.92 3d37A1 PRO 241 HA -0.04 0.19 0.54 -0.51 4.44 4.62 3d37A1 PRO 241 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 3d37A1 PRO 241 HB3 -0.02 0.03 0.11 -0.04 2.02 2.09 3d37A1 PRO 241 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 3d37A1 PRO 241 HG3 -0.06 0.04 -0.02 -0.04 2.03 1.95 3d37A1 PRO 241 HD2 -0.03 0.07 0.14 -0.04 3.68 3.83 3d37A1 PRO 241 HD3 -0.09 0.28 0.04 -0.04 3.65 3.84 3d37A1 THR 242 H -0.01 -0.00 -0.53 -0.55 8.28 7.19 3d37A1 THR 242 HA -0.00 0.18 0.73 -0.75 4.39 4.54 3d37A1 THR 242 HB 0.02 0.02 -0.05 -0.04 4.32 4.26 3d37A1 THR 242 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 3d37A1 MET 243 H -0.00 0.35 -0.13 -0.55 8.47 8.14 3d37A1 MET 243 HA 0.00 0.01 0.70 -0.75 4.52 4.48 3d37A1 MET 243 HB2 0.00 0.17 0.23 -0.04 2.15 2.52 3d37A1 MET 243 HB3 0.01 0.04 -0.05 -0.04 2.03 1.99 3d37A1 MET 243 HG2 0.02 -0.07 -0.08 -0.04 2.63 2.46 3d37A1 MET 243 HG3 0.03 0.17 -0.28 -0.04 2.56 2.43 3d37A1 MET 243 HE3 -0.01 0.05 -0.12 -0.04 2.10 1.98 3d37A1 THR 244 H -0.00 0.12 0.11 -0.55 8.28 7.96 3d37A1 THR 244 HA 0.00 0.20 0.74 -0.75 4.39 4.58 3d37A1 THR 244 HB 0.00 -0.03 0.00 -0.04 4.32 4.26 3d37A1 THR 244 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 3d37A1 LEU 245 H 0.01 0.01 0.02 -0.55 8.37 7.86 3d37A1 LEU 245 HA 0.03 0.03 0.36 -0.75 4.35 4.01 3d37A1 LEU 245 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 3d37A1 LEU 245 HB3 0.01 0.07 -0.05 -0.04 1.64 1.64 3d37A1 LEU 245 HG -0.00 -0.08 0.07 -0.04 1.64 1.59 3d37A1 LEU 245 HD13 -0.01 0.02 0.00 -0.04 0.93 0.89 3d37A1 LEU 245 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 3d37A1 HIS 246 H 0.12 0.11 0.16 -0.55 8.41 8.26 3d37A1 HIS 246 HA -0.00 0.05 0.58 -0.75 4.63 4.50 3d37A1 HIS 246 HB2 -0.01 0.04 0.14 -0.04 3.26 3.39 3d37A1 HIS 246 HB3 -0.01 -0.02 0.21 -0.04 3.20 3.34 3d37A1 HIS 246 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3d37A1 HIS 246 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 3d37A1 ARG 247 H -0.16 0.09 0.09 -0.55 8.46 7.93 3d37A1 ARG 247 HA -0.13 0.18 0.72 -0.75 4.34 4.36 3d37A1 ARG 247 HB2 -0.02 -0.01 -0.38 -0.04 1.90 1.46 3d37A1 ARG 247 HB3 0.04 -0.12 0.23 -0.04 1.80 1.91 3d37A1 ARG 247 HG2 0.16 -0.00 0.01 -0.04 1.67 1.80 3d37A1 ARG 247 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 3d37A1 ARG 247 HD2 -0.02 -0.07 -0.05 -0.04 3.22 3.04 3d37A1 ARG 247 HD3 -0.07 0.15 0.02 -0.04 3.22 3.29 3d37A1 PRO 248 HA -0.15 0.25 0.75 -0.51 4.44 4.77 3d37A1 PRO 248 HB2 -0.14 0.04 -0.06 -0.04 2.28 2.08 3d37A1 PRO 248 HB3 -0.20 -0.02 0.09 -0.04 2.02 1.85 3d37A1 PRO 248 HG2 -0.17 0.05 0.05 -0.04 2.03 1.92 3d37A1 PRO 248 HG3 -0.33 0.02 0.02 -0.04 2.03 1.71 3d37A1 PRO 248 HD2 -0.34 0.17 0.07 -0.04 3.68 3.54 3d37A1 PRO 248 HD3 -1.24 0.02 -0.10 -0.04 3.65 2.29 3d37A1 LYS 249 H -0.22 0.46 0.42 -0.55 8.42 8.52 3d37A1 LYS 249 HA -0.28 0.16 0.88 -0.75 4.32 4.32 3d37A1 LYS 249 HB2 -1.09 0.08 -0.18 -0.04 1.87 0.64 3d37A1 LYS 249 HB3 -0.70 -0.05 0.03 -0.04 1.79 1.02 3d37A1 LYS 249 HG2 -0.31 0.04 -0.12 -0.04 1.46 1.03 3d37A1 LYS 249 HG3 -0.42 0.02 0.08 -0.04 1.46 1.10 3d37A1 LYS 249 HD2 -1.89 0.00 -0.08 -0.04 1.69 -0.32 3d37A1 LYS 249 HD3 -0.19 -0.03 -0.11 -0.04 1.68 1.31 3d37A1 LYS 249 HE2 -0.41 0.02 -0.02 -0.04 2.99 2.54 3d37A1 LYS 249 HE3 -0.30 -0.00 -0.04 -0.04 2.99 2.61 3d37A1 THR 250 H -0.18 0.28 0.21 -0.55 8.28 8.04 3d37A1 THR 250 HA -0.20 0.30 1.08 -0.75 4.39 4.81 3d37A1 THR 250 HB -0.10 0.04 0.11 -0.04 4.32 4.33 3d37A1 THR 250 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.95 3d37A1 VAL 251 H -0.21 0.69 0.35 -0.55 8.24 8.52 3d37A1 VAL 251 HA -0.02 0.14 0.92 -0.75 4.13 4.42 3d37A1 VAL 251 HB -0.14 -0.03 0.04 -0.04 2.12 1.94 3d37A1 VAL 251 HG13 0.13 0.00 -0.17 -0.04 0.97 0.90 3d37A1 VAL 251 HG23 0.08 -0.00 -0.22 -0.04 0.95 0.77 3d37A1 VAL 252 H 0.01 0.17 0.15 -0.55 8.24 8.01 3d37A1 VAL 252 HA -0.07 0.21 1.03 -0.75 4.13 4.54 3d37A1 VAL 252 HB 0.02 -0.03 0.13 -0.04 2.12 2.19 3d37A1 VAL 252 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 3d37A1 VAL 252 HG23 -0.19 -0.00 -0.05 -0.04 0.95 0.66 3d37A1 VAL 253 H 0.04 0.80 0.37 -0.55 8.24 8.90 3d37A1 VAL 253 HA 0.05 0.08 0.84 -0.75 4.13 4.35 3d37A1 VAL 253 HB 0.06 0.03 0.11 -0.04 2.12 2.28 3d37A1 VAL 253 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 3d37A1 VAL 253 HG23 0.15 0.01 -0.13 -0.04 0.95 0.93 3d37A1 SER 254 H 0.04 0.14 0.08 -0.55 8.46 8.17 3d37A1 SER 254 HA 0.06 0.22 0.76 -0.75 4.49 4.77 3d37A1 SER 254 HB2 0.08 0.02 0.11 -0.04 3.95 4.12 3d37A1 SER 254 HB3 0.07 0.02 0.01 -0.04 3.93 3.99 3d37A1 ASP 257 HA 0.04 0.06 0.07 -0.75 4.63 4.04 3d37A1 ASP 257 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 3d37A1 ASP 257 HB3 0.06 -0.23 0.22 -0.04 2.70 2.71 3d37A1 ASN 258 H -0.00 0.40 0.19 -0.55 8.53 8.57 3d37A1 ASN 258 HA 0.01 0.11 0.51 -0.75 4.76 4.63 3d37A1 ASN 258 HB2 -0.02 -0.09 0.14 -0.04 2.88 2.87 3d37A1 ASN 258 HB3 -0.01 0.20 0.11 -0.04 2.79 3.05 3d37A1 ASN 258 HD21 -0.05 0.07 -0.07 -0.04 7.03 6.94 3d37A1 ASN 258 HD22 -0.03 0.13 -0.25 -0.04 7.74 7.54 3d37A1 LEU 259 H 0.00 0.24 0.16 -0.55 8.37 8.22 3d37A1 LEU 259 HA 0.00 0.08 0.35 -0.75 4.35 4.02 3d37A1 LEU 259 HB2 0.02 0.02 0.18 -0.04 1.64 1.82 3d37A1 LEU 259 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 3d37A1 LEU 259 HG 0.05 0.04 0.07 -0.04 1.64 1.76 3d37A1 LEU 259 HD13 0.02 -0.01 0.08 -0.04 0.93 0.98 3d37A1 LEU 259 HD23 0.11 0.05 0.10 -0.04 0.89 1.10 3d37A1 ALA 260 H -0.06 0.04 -0.29 -0.55 8.40 7.55 3d37A1 ALA 260 HA -0.14 0.14 0.57 -0.75 4.34 4.15 3d37A1 ALA 260 HB3 -0.08 0.02 0.03 -0.04 1.41 1.35 3d37A1 ALA 261 H -0.07 0.08 -0.08 -0.55 8.40 7.78 3d37A1 ALA 261 HA -0.11 0.11 0.51 -0.75 4.34 4.10 3d37A1 ALA 261 HB3 -0.06 0.03 0.03 -0.04 1.41 1.38 3d37A1 LEU 262 H -0.07 0.52 -0.12 -0.55 8.37 8.16 3d37A1 LEU 262 HA -0.06 0.10 0.41 -0.75 4.35 4.05 3d37A1 LEU 262 HB2 0.02 0.01 -0.08 -0.04 1.64 1.55 3d37A1 LEU 262 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 3d37A1 LEU 262 HG 0.12 0.00 -0.35 -0.04 1.64 1.37 3d37A1 LEU 262 HD13 0.09 -0.00 -0.20 -0.04 0.93 0.78 3d37A1 LEU 262 HD23 0.18 0.03 -0.45 -0.04 0.89 0.60 3d37A1 GLN 263 H -0.24 0.39 -0.25 -0.55 8.47 7.82 3d37A1 GLN 263 HA -0.82 0.01 0.39 -0.75 4.36 3.18 3d37A1 GLN 263 HB2 -0.60 0.13 0.19 -0.04 2.15 1.82 3d37A1 GLN 263 HB3 -0.43 0.06 0.17 -0.04 2.02 1.78 3d37A1 GLN 263 HG2 -0.69 0.01 -0.11 -0.04 2.40 1.57 3d37A1 GLN 263 HG3 -1.94 -0.04 0.03 -0.04 2.39 0.40 3d37A1 GLN 263 HE21 -0.13 -0.01 0.00 -0.04 6.97 6.79 3d37A1 GLN 263 HE22 -0.42 0.00 -0.01 -0.04 7.69 7.23 3d37A1 LYS 264 H -0.26 0.56 -0.09 -0.55 8.42 8.07 3d37A1 LYS 264 HA -0.25 0.02 0.49 -0.75 4.32 3.83 3d37A1 LYS 264 HB2 -0.17 0.03 0.13 -0.04 1.87 1.83 3d37A1 LYS 264 HB3 -0.16 0.08 0.14 -0.04 1.79 1.80 3d37A1 LYS 264 HG2 -0.16 -0.02 -0.18 -0.04 1.46 1.06 3d37A1 LYS 264 HG3 -0.14 -0.04 0.00 -0.04 1.46 1.24 3d37A1 LYS 264 HD2 -0.12 -0.07 -0.01 -0.04 1.69 1.45 3d37A1 LYS 264 HD3 -0.12 0.08 -0.02 -0.04 1.68 1.58 3d37A1 LYS 264 HE2 -0.11 0.16 -0.08 -0.04 2.99 2.91 3d37A1 LYS 264 HE3 -0.12 -0.05 -0.14 -0.04 2.99 2.64 3d37A1 GLN 265 H -0.20 0.47 -0.25 -0.55 8.47 7.94 3d37A1 GLN 265 HA -0.18 0.09 0.48 -0.75 4.36 4.00 3d37A1 GLN 265 HB2 -0.14 0.09 0.09 -0.04 2.15 2.15 3d37A1 GLN 265 HB3 -0.13 -0.07 0.01 -0.04 2.02 1.78 3d37A1 GLN 265 HG2 -0.13 0.02 -0.00 -0.04 2.40 2.25 3d37A1 GLN 265 HG3 -0.12 0.21 0.08 -0.04 2.39 2.52 3d37A1 GLN 265 HE21 -0.05 0.05 -0.10 -0.04 6.97 6.84 3d37A1 GLN 265 HE22 -0.07 0.04 -0.15 -0.04 7.69 7.47 3d37A1 ALA 266 H -0.36 0.56 -0.09 -0.55 8.40 7.96 3d37A1 ALA 266 HA -0.78 0.02 0.49 -0.75 4.34 3.31 3d37A1 ALA 266 HB3 -1.14 0.02 0.05 -0.04 1.41 0.30 3d37A1 LYS 267 H -0.39 0.54 -0.22 -0.55 8.42 7.79 3d37A1 LYS 267 HA -0.14 -0.02 0.41 -0.75 4.32 3.82 3d37A1 LYS 267 HB2 -0.27 0.20 0.20 -0.04 1.87 1.96 3d37A1 LYS 267 HB3 -0.16 -0.03 0.02 -0.04 1.79 1.58 3d37A1 LYS 267 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.34 3d37A1 LYS 267 HG3 -0.45 0.00 0.04 -0.04 1.46 1.01 3d37A1 LYS 267 HD2 -0.35 0.02 -0.07 -0.04 1.69 1.25 3d37A1 LYS 267 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 3d37A1 LYS 267 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.98 3d37A1 LYS 267 HE3 -0.36 -0.02 -0.02 -0.04 2.99 2.55 3d37A1 LYS 268 H -0.22 0.37 -0.23 -0.55 8.42 7.79 3d37A1 LYS 268 HA -0.13 0.05 0.57 -0.75 4.32 4.05 3d37A1 LYS 268 HB2 -0.15 0.07 0.17 -0.04 1.87 1.91 3d37A1 LYS 268 HB3 -0.15 0.10 0.14 -0.04 1.79 1.84 3d37A1 LYS 268 HG2 -0.09 -0.09 -0.01 -0.04 1.46 1.23 3d37A1 LYS 268 HG3 -0.12 -0.04 0.10 -0.04 1.46 1.36 3d37A1 LYS 268 HD2 -0.11 0.12 0.09 -0.04 1.69 1.75 3d37A1 LYS 268 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 3d37A1 LYS 268 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.80 3d37A1 LYS 268 HE3 -0.00 0.06 0.04 -0.04 2.99 3.05 3d37A1 GLN 269 H -0.25 0.57 -0.11 -0.55 8.47 8.13 3d37A1 GLN 269 HA -0.39 -0.00 0.51 -0.75 4.36 3.72 3d37A1 GLN 269 HB2 -0.28 0.02 0.14 -0.04 2.15 1.98 3d37A1 GLN 269 HB3 -0.29 0.16 0.15 -0.04 2.02 2.00 3d37A1 GLN 269 HG2 -0.73 -0.02 -0.04 -0.04 2.40 1.57 3d37A1 GLN 269 HG3 -2.32 -0.01 -0.21 -0.04 2.39 -0.20 3d37A1 GLN 269 HE21 -0.11 -0.01 0.00 -0.04 6.97 6.82 3d37A1 GLN 269 HE22 -0.16 0.01 0.00 -0.04 7.69 7.51 3d37A1 LEU 270 H -0.20 0.51 -0.17 -0.55 8.37 7.97 3d37A1 LEU 270 HA 0.14 0.03 0.45 -0.75 4.35 4.22 3d37A1 LEU 270 HB2 -0.08 0.11 0.13 -0.04 1.64 1.75 3d37A1 LEU 270 HB3 -0.08 -0.04 0.02 -0.04 1.64 1.50 3d37A1 LEU 270 HG 0.12 0.12 -0.01 -0.04 1.64 1.83 3d37A1 LEU 270 HD13 -0.26 -0.02 -0.07 -0.04 0.93 0.53 3d37A1 LEU 270 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 3d37A1 ALA 271 H -0.08 0.46 -0.27 -0.55 8.40 7.96 3d37A1 ALA 271 HA 0.05 0.00 0.43 -0.75 4.34 4.07 3d37A1 ALA 271 HB3 -0.01 0.04 0.14 -0.04 1.41 1.55 3d37A1 ASP 272 H -0.07 0.56 -0.05 -0.55 8.40 8.29 3d37A1 ASP 272 HA 0.11 -0.00 0.46 -0.75 4.63 4.44 3d37A1 ASP 272 HB2 -0.21 0.12 0.19 -0.04 2.71 2.77 3d37A1 ASP 272 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 3d37A1 TRP 273 H 0.03 0.58 -0.17 -0.55 7.97 7.86 3d37A1 TRP 273 HA 0.07 -0.03 0.44 -0.75 4.62 4.36 3d37A1 TRP 273 HB2 0.10 0.10 0.18 -0.04 3.23 3.57 3d37A1 TRP 273 HB3 0.05 0.12 0.05 -0.04 3.23 3.42 3d37A1 TRP 273 HD1 0.11 -0.05 -0.05 -0.04 7.22 7.19 3d37A1 TRP 273 HE1 0.16 -0.05 -0.03 -0.04 10.20 10.24 3d37A1 TRP 273 HE3 0.25 0.01 -0.02 -0.04 7.59 7.79 3d37A1 TRP 273 HZ2 0.10 -0.03 -0.05 -0.04 7.44 7.42 3d37A1 TRP 273 HZ3 0.18 -0.05 -0.11 -0.04 7.13 7.11 3d37A1 TRP 273 HH2 -0.10 -0.05 -0.11 -0.04 7.19 6.89 3d37A1 ARG 274 H 0.22 0.42 -0.26 -0.55 8.46 8.29 3d37A1 ARG 274 HA 0.16 0.01 0.37 -0.75 4.34 4.13 3d37A1 ARG 274 HB2 0.14 0.03 0.12 -0.04 1.90 2.14 3d37A1 ARG 274 HB3 0.12 0.10 0.19 -0.04 1.80 2.17 3d37A1 ARG 274 HG2 0.10 -0.01 -0.23 -0.04 1.67 1.49 3d37A1 ARG 274 HG3 0.10 -0.05 0.02 -0.04 1.67 1.70 3d37A1 ARG 274 HD2 0.08 0.00 -0.01 -0.04 3.22 3.25 3d37A1 ARG 274 HD3 0.06 0.02 -0.02 -0.04 3.22 3.23 3d37A1 LEU 275 H 0.15 0.57 -0.15 -0.55 8.37 8.39 3d37A1 LEU 275 HA 0.14 -0.02 0.61 -0.75 4.35 4.32 3d37A1 LEU 275 HB2 0.13 0.15 0.16 -0.04 1.64 2.05 3d37A1 LEU 275 HB3 0.09 -0.07 0.00 -0.04 1.64 1.62 3d37A1 LEU 275 HG 0.14 0.08 0.02 -0.04 1.64 1.84 3d37A1 LEU 275 HD13 0.24 -0.03 -0.12 -0.04 0.93 0.98 3d37A1 LEU 275 HD23 0.16 -0.04 0.05 -0.04 0.89 1.02 3d37A1 GLU 276 H 0.16 0.44 -0.22 -0.55 8.60 8.44 3d37A1 GLU 276 HA 0.06 -0.00 0.39 -0.75 4.29 3.99 3d37A1 GLU 276 HB2 0.19 0.19 0.13 -0.04 2.09 2.55 3d37A1 GLU 276 HB3 0.09 -0.11 -0.04 -0.04 1.99 1.89 3d37A1 GLU 276 HG2 0.10 -0.08 0.01 -0.04 2.34 2.33 3d37A1 GLU 276 HG3 0.15 0.08 0.04 -0.04 2.34 2.56 3d37A1 GLY 277 H 0.13 0.33 -0.52 -0.55 8.43 7.82 3d37A1 GLY 277 HA2 0.08 0.04 0.51 -0.51 4.01 4.13 3d37A1 GLY 277 HA3 0.13 0.03 0.36 -0.51 4.01 4.01 3d37A1 PHE 278 H 0.13 0.51 -0.25 -0.55 8.34 8.18 3d37A1 PHE 278 HA -0.19 0.32 1.05 -0.75 4.62 5.05 3d37A1 PHE 278 HB2 0.01 0.01 -0.11 -0.04 3.15 3.02 3d37A1 PHE 278 HB3 0.01 -0.02 0.09 -0.04 3.06 3.09 3d37A1 PHE 278 HD2 -0.37 -0.04 -0.08 -0.04 7.28 6.75 3d37A1 PHE 278 HE2 -0.31 -0.05 -0.16 -0.04 7.38 6.83 3d37A1 PHE 278 HZ -0.27 -0.05 -0.14 -0.04 7.32 6.82 3d37A1 THR 279 H -0.85 0.55 0.33 -0.55 8.28 7.76 3d37A1 THR 279 HA -0.39 0.26 0.81 -0.75 4.39 4.31 3d37A1 THR 279 HB -0.35 -0.10 0.03 -0.04 4.32 3.86 3d37A1 THR 279 HG23 -0.24 -0.01 -0.13 -0.04 1.22 0.80 3d37A1 LEU 280 H -0.46 0.70 0.24 -0.55 8.37 8.30 3d37A1 LEU 280 HA -0.59 0.21 0.93 -0.75 4.35 4.15 3d37A1 LEU 280 HB2 -0.57 -0.01 -0.01 -0.04 1.64 1.01 3d37A1 LEU 280 HB3 -0.50 -0.00 0.09 -0.04 1.64 1.18 3d37A1 LEU 280 HG -0.41 -0.02 -0.28 -0.04 1.64 0.88 3d37A1 LEU 280 HD13 -0.39 0.02 -0.13 -0.04 0.93 0.38 3d37A1 LEU 280 HD23 -0.98 -0.02 -0.14 -0.04 0.89 -0.28 3d37A1 THR 281 H -0.34 0.81 0.26 -0.55 8.28 8.46 3d37A1 THR 281 HA -0.25 0.35 1.09 -0.75 4.39 4.83 3d37A1 THR 281 HB -0.21 -0.06 0.13 -0.04 4.32 4.14 3d37A1 THR 281 HG23 -0.18 -0.01 -0.18 -0.04 1.22 0.81 3d37A1 ILE 282 H -0.24 0.62 0.30 -0.55 8.25 8.38 3d37A1 ILE 282 HA -0.16 0.30 1.12 -0.75 4.18 4.68 3d37A1 ILE 282 HB -0.24 -0.01 0.09 -0.04 1.89 1.69 3d37A1 ILE 282 HG12 -0.16 0.02 -0.03 -0.04 1.49 1.29 3d37A1 ILE 282 HG13 -0.24 -0.06 -0.34 -0.04 1.21 0.53 3d37A1 ILE 282 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.55 3d37A1 ILE 282 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.54 3d37A1 THR 283 H -0.08 0.66 0.35 -0.55 8.28 8.66 3d37A1 THR 283 HA -0.13 0.39 1.22 -0.75 4.39 5.12 3d37A1 THR 283 HB -0.03 -0.09 0.12 -0.04 4.32 4.28 3d37A1 THR 283 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 3d37A1 VAL 284 H -0.09 0.65 0.38 -0.55 8.24 8.63 3d37A1 VAL 284 HA 0.02 0.11 0.97 -0.75 4.13 4.47 3d37A1 VAL 284 HB 0.12 0.12 0.11 -0.04 2.12 2.42 3d37A1 VAL 284 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.69 3d37A1 VAL 284 HG23 -0.14 0.03 -0.11 -0.04 0.95 0.69 3d37A1 GLY 285 H 0.07 0.16 0.24 -0.55 8.43 8.36 3d37A1 GLY 285 HA2 0.06 0.23 0.94 -0.51 4.01 4.74 3d37A1 GLY 285 HA3 0.07 0.00 0.43 -0.51 4.01 4.00 3d37A1 GLY 286 H 0.07 0.50 0.17 -0.55 8.43 8.63 3d37A1 GLY 286 HA2 0.18 -0.04 0.30 -0.51 4.01 3.94 3d37A1 GLY 286 HA3 0.23 0.09 0.55 -0.51 4.01 4.37 3d37A1 HIS 287 H 0.11 0.05 0.12 -0.55 8.41 8.14 3d37A1 HIS 287 HA 0.39 0.21 0.69 -0.75 4.63 5.17 3d37A1 HIS 287 HB2 -0.95 -0.02 -0.02 -0.04 3.26 2.23 3d37A1 HIS 287 HB3 -0.64 0.02 0.08 -0.04 3.20 2.62 3d37A1 HIS 287 HD2 -0.80 -0.03 -0.09 -0.04 6.97 6.00 3d37A1 HIS 287 HE1 0.17 0.18 0.15 -0.04 7.75 8.20 3d37A1 LYS 288 H 0.22 0.09 0.08 -0.55 8.42 8.25 3d37A1 LYS 288 HA -0.30 0.30 0.86 -0.75 4.32 4.42 3d37A1 LYS 288 HB2 0.11 -0.06 -0.04 -0.04 1.87 1.84 3d37A1 LYS 288 HB3 -0.06 0.07 -0.21 -0.04 1.79 1.54 3d37A1 LYS 288 HG2 -0.04 0.05 -0.57 -0.04 1.46 0.85 3d37A1 LYS 288 HG3 0.04 -0.14 -0.49 -0.04 1.46 0.83 3d37A1 LYS 288 HD2 0.30 -0.08 -0.13 -0.04 1.69 1.74 3d37A1 LYS 288 HD3 0.06 0.04 -0.14 -0.04 1.68 1.59 3d37A1 LYS 288 HE2 0.02 0.14 -0.11 -0.04 2.99 3.00 3d37A1 LYS 288 HE3 0.07 -0.07 -0.15 -0.04 2.99 2.80 3d37A1 THR 289 H -0.73 0.64 0.17 -0.55 8.28 7.81 3d37A1 THR 289 HA -0.24 0.13 0.68 -0.75 4.39 4.20 3d37A1 THR 289 HB -0.22 -0.02 0.14 -0.04 4.32 4.19 3d37A1 THR 289 HG23 -1.04 0.09 -0.02 -0.04 1.22 0.20 3d37A1 ARG 290 H -0.01 0.16 0.15 -0.55 8.46 8.21 3d37A1 ARG 290 HA 0.01 0.12 0.42 -0.75 4.34 4.13 3d37A1 ARG 290 HB2 0.02 -0.04 0.17 -0.04 1.90 2.02 3d37A1 ARG 290 HB3 0.01 0.04 -0.00 -0.04 1.80 1.81 3d37A1 ARG 290 HG2 0.03 0.04 0.10 -0.04 1.67 1.80 3d37A1 ARG 290 HG3 0.05 0.01 0.11 -0.04 1.67 1.80 3d37A1 ARG 290 HD2 0.04 0.03 0.06 -0.04 3.22 3.30 3d37A1 ARG 290 HD3 0.03 -0.01 0.04 -0.04 3.22 3.24 3d37A1 ASP 291 H -0.06 0.05 -0.28 -0.55 8.40 7.56 3d37A1 ASP 291 HA -0.02 0.24 0.83 -0.75 4.63 4.92 3d37A1 ASP 291 HB2 -0.02 0.03 0.16 -0.04 2.71 2.85 3d37A1 ASP 291 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 3d37A1 GLY 292 H -0.07 0.55 -0.50 -0.55 8.43 7.87 3d37A1 GLY 292 HA2 -0.03 0.03 0.15 -0.51 4.01 3.65 3d37A1 GLY 292 HA3 -0.03 0.09 0.17 -0.51 4.01 3.73 3d37A1 VAL 293 H -0.17 -0.04 -0.22 -0.55 8.24 7.26 3d37A1 VAL 293 HA -0.08 0.16 0.61 -0.75 4.13 4.06 3d37A1 VAL 293 HB -0.23 -0.14 0.03 -0.04 2.12 1.75 3d37A1 VAL 293 HG13 -0.09 0.04 -0.14 -0.04 0.97 0.74 3d37A1 VAL 293 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 3d37A1 LEU 294 H -0.05 0.18 0.13 -0.55 8.37 8.08 3d37A1 LEU 294 HA -0.05 0.18 0.71 -0.75 4.35 4.44 3d37A1 LEU 294 HB2 0.04 -0.03 0.10 -0.04 1.64 1.72 3d37A1 LEU 294 HB3 0.21 0.11 -0.02 -0.04 1.64 1.90 3d37A1 LEU 294 HG -0.03 -0.02 -0.00 -0.04 1.64 1.54 3d37A1 LEU 294 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.86 3d37A1 LEU 294 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.54 3d37A1 TRP 295 H 0.12 0.41 0.22 -0.55 7.97 8.17 3d37A1 TRP 295 HA 0.02 -0.03 0.36 -0.75 4.62 4.21 3d37A1 TRP 295 HB2 0.05 0.00 0.01 -0.04 3.23 3.26 3d37A1 TRP 295 HB3 -0.08 -0.04 -0.10 -0.04 3.23 2.97 3d37A1 TRP 295 HD1 0.25 0.03 -0.24 -0.04 7.22 7.22 3d37A1 TRP 295 HE1 0.10 0.08 -0.46 -0.04 10.20 9.89 3d37A1 TRP 295 HE3 -0.01 0.01 -0.09 -0.04 7.59 7.45 3d37A1 TRP 295 HZ2 0.05 0.03 -0.16 -0.04 7.44 7.32 3d37A1 TRP 295 HZ3 0.02 -0.02 -0.14 -0.04 7.13 6.95 3d37A1 TRP 295 HH2 0.04 -0.06 -0.14 -0.04 7.19 6.99 3d37A1 GLN 296 H 0.14 0.18 0.11 -0.55 8.47 8.36 3d37A1 GLN 296 HA -0.12 0.11 0.63 -0.75 4.36 4.23 3d37A1 GLN 296 HB2 0.04 0.12 -0.36 -0.04 2.15 1.92 3d37A1 GLN 296 HB3 0.01 -0.07 -0.05 -0.04 2.02 1.87 3d37A1 GLN 296 HG2 0.03 -0.07 -0.05 -0.04 2.40 2.27 3d37A1 GLN 296 HG3 -0.08 0.19 -0.12 -0.04 2.39 2.34 3d37A1 GLN 296 HE21 -0.03 0.01 0.07 -0.04 6.97 6.99 3d37A1 GLN 296 HE22 -0.06 0.02 0.04 -0.04 7.69 7.65 3d37A1 PRO 297 HA -0.42 0.07 0.28 -0.51 4.44 3.86 3d37A1 PRO 297 HB2 -1.45 0.04 -0.10 -0.04 2.28 0.73 3d37A1 PRO 297 HB3 -1.13 0.07 -0.15 -0.04 2.02 0.77 3d37A1 PRO 297 HG2 -0.55 -0.03 -0.29 -0.04 2.03 1.11 3d37A1 PRO 297 HG3 -0.46 -0.03 -0.26 -0.04 2.03 1.24 3d37A1 PRO 297 HD2 -0.32 0.14 0.10 -0.04 3.68 3.56 3d37A1 PRO 297 HD3 -0.30 0.12 0.08 -0.04 3.65 3.50 3d37A1 GLY 298 H -0.42 0.58 0.31 -0.55 8.43 8.35 3d37A1 GLY 298 HA2 0.32 -0.06 0.35 -0.51 4.01 4.12 3d37A1 GLY 298 HA3 0.22 0.17 0.80 -0.51 4.01 4.69 3d37A1 LEU 299 H -0.06 0.33 -0.07 -0.55 8.37 8.02 3d37A1 LEU 299 HA 0.08 0.14 0.69 -0.75 4.35 4.51 3d37A1 LEU 299 HB2 0.10 -0.07 0.06 -0.04 1.64 1.68 3d37A1 LEU 299 HB3 0.12 -0.01 0.08 -0.04 1.64 1.78 3d37A1 LEU 299 HG 0.03 0.23 0.02 -0.04 1.64 1.89 3d37A1 LEU 299 HD13 0.09 -0.04 -0.00 -0.04 0.93 0.93 3d37A1 LEU 299 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 3d37A1 ARG 300 H 0.14 0.23 0.22 -0.55 8.46 8.50 3d37A1 ARG 300 HA 0.21 0.24 1.03 -0.75 4.34 5.06 3d37A1 ARG 300 HB2 0.17 0.09 0.05 -0.04 1.90 2.16 3d37A1 ARG 300 HB3 0.21 -0.04 0.04 -0.04 1.80 1.96 3d37A1 ARG 300 HG2 0.49 -0.09 -0.07 -0.04 1.67 1.96 3d37A1 ARG 300 HG3 0.37 0.02 -0.29 -0.04 1.67 1.72 3d37A1 ARG 300 HD2 0.29 -0.04 -0.07 -0.04 3.22 3.37 3d37A1 ARG 300 HD3 0.19 0.28 -0.02 -0.04 3.22 3.62 3d37A1 VAL 301 H 0.22 0.77 0.33 -0.55 8.24 9.00 3d37A1 VAL 301 HA 0.23 0.12 0.99 -0.75 4.13 4.71 3d37A1 VAL 301 HB 0.16 -0.03 -0.02 -0.04 2.12 2.19 3d37A1 VAL 301 HG13 0.17 0.01 -0.21 -0.04 0.97 0.90 3d37A1 VAL 301 HG23 0.22 0.00 -0.30 -0.04 0.95 0.83 3d37A1 HIS 302 H 0.27 0.57 0.35 -0.55 8.41 9.05 3d37A1 HIS 302 HA 0.12 0.17 0.94 -0.75 4.63 5.11 3d37A1 HIS 302 HB2 0.08 0.01 0.10 -0.04 3.26 3.41 3d37A1 HIS 302 HB3 0.10 -0.01 0.27 -0.04 3.20 3.51 3d37A1 HIS 302 HD2 0.07 0.15 -0.18 -0.04 6.97 6.97 3d37A1 HIS 302 HE1 0.05 -0.01 -0.10 -0.04 7.75 7.65 3d37A1 VAL 303 H 0.29 0.82 0.39 -0.55 8.24 9.19 3d37A1 VAL 303 HA 0.01 0.29 1.08 -0.75 4.13 4.77 3d37A1 VAL 303 HB 0.37 -0.01 0.02 -0.04 2.12 2.46 3d37A1 VAL 303 HG13 -0.00 -0.03 -0.26 -0.04 0.97 0.64 3d37A1 VAL 303 HG23 0.10 0.01 -0.23 -0.04 0.95 0.79 3d37A1 ILE 304 H -0.03 0.71 0.36 -0.55 8.25 8.74 3d37A1 ILE 304 HA 0.04 0.34 0.92 -0.75 4.18 4.73 3d37A1 ILE 304 HB -0.02 -0.07 0.11 -0.04 1.89 1.88 3d37A1 ILE 304 HG12 -0.06 0.05 -0.04 -0.04 1.49 1.40 3d37A1 ILE 304 HG13 -0.48 -0.07 -0.48 -0.04 1.21 0.14 3d37A1 ILE 304 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.89 3d37A1 ILE 304 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 3d37A1 ASP 305 H 0.10 0.78 0.12 -0.55 8.40 8.86 3d37A1 ASP 305 HA 0.22 0.14 0.77 -0.75 4.63 5.01 3d37A1 ASP 305 HB2 0.08 0.09 -0.05 -0.04 2.71 2.78 3d37A1 ASP 305 HB3 0.08 -0.03 0.17 -0.04 2.70 2.88 3d37A1 ASP 306 H 0.15 0.24 0.08 -0.55 8.40 8.32 3d37A1 ASP 306 HA 0.10 0.14 0.50 -0.75 4.63 4.62 3d37A1 ASP 306 HB2 0.10 -0.04 0.17 -0.04 2.71 2.90 3d37A1 ASP 306 HB3 0.08 0.06 0.01 -0.04 2.70 2.81 3d37A1 GLU 307 H 0.21 0.08 -0.05 -0.55 8.60 8.29 3d37A1 GLU 307 HA 0.10 0.09 0.40 -0.75 4.29 4.13 3d37A1 GLU 307 HB2 0.23 -0.08 0.07 -0.04 2.09 2.27 3d37A1 GLU 307 HB3 0.11 0.09 -0.06 -0.04 1.99 2.08 3d37A1 GLU 307 HG2 0.14 0.07 0.05 -0.04 2.34 2.56 3d37A1 GLU 307 HG3 0.21 -0.08 0.08 -0.04 2.34 2.51 3d37A1 HIS 308 H 0.20 0.00 -0.33 -0.55 8.41 7.73 3d37A1 HIS 308 HA 0.04 0.15 0.48 -0.75 4.63 4.54 3d37A1 HIS 308 HB2 -0.03 -0.09 0.03 -0.04 3.26 3.13 3d37A1 HIS 308 HB3 0.04 -0.04 -0.03 -0.04 3.20 3.13 3d37A1 HIS 308 HD2 0.13 0.04 -0.02 -0.04 6.97 7.07 3d37A1 HIS 308 HE1 0.15 0.01 -0.02 -0.04 7.75 7.84 3d37A1 GLY 309 H 0.14 0.25 -0.31 -0.55 8.43 7.96 3d37A1 GLY 309 HA2 0.10 -0.00 0.30 -0.51 4.01 3.90 3d37A1 GLY 309 HA3 0.11 0.08 0.56 -0.51 4.01 4.24 3d37A1 ILE 310 H 0.16 0.22 -0.08 -0.55 8.25 8.00 3d37A1 ILE 310 HA 0.15 0.20 0.83 -0.75 4.18 4.61 3d37A1 ILE 310 HB 0.09 -0.17 0.02 -0.04 1.89 1.79 3d37A1 ILE 310 HG12 0.15 0.08 -0.11 -0.04 1.49 1.56 3d37A1 ILE 310 HG13 0.13 0.02 -0.23 -0.04 1.21 1.09 3d37A1 ILE 310 HG23 0.26 0.04 -0.19 -0.04 0.93 0.99 3d37A1 ILE 310 HD13 -0.23 -0.01 -0.10 -0.04 0.88 0.50 3d37A1 ASP 311 H 0.13 0.26 -0.02 -0.55 8.40 8.21 3d37A1 ASP 311 HA 0.13 0.23 0.57 -0.75 4.63 4.80 3d37A1 ASP 311 HB2 0.11 0.01 -0.03 -0.04 2.71 2.76 3d37A1 ASP 311 HB3 0.11 0.01 0.11 -0.04 2.70 2.89 3d37A1 ALA 312 H 0.23 0.58 0.29 -0.55 8.40 8.94 3d37A1 ALA 312 HA 0.01 0.11 0.67 -0.75 4.34 4.38 3d37A1 ALA 312 HB3 -0.22 0.03 -0.03 -0.04 1.41 1.15 3d37A1 VAL 313 H -0.18 0.20 0.23 -0.55 8.24 7.94 3d37A1 VAL 313 HA 0.11 0.23 1.02 -0.75 4.13 4.74 3d37A1 VAL 313 HB -0.05 -0.00 0.12 -0.04 2.12 2.15 3d37A1 VAL 313 HG13 0.11 0.00 -0.15 -0.04 0.97 0.89 3d37A1 VAL 313 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.84 3d37A1 PHE 314 H 0.25 0.68 0.38 -0.55 8.34 9.09 3d37A1 PHE 314 HA 0.14 0.14 0.89 -0.75 4.62 5.04 3d37A1 PHE 314 HB2 0.07 -0.02 0.00 -0.04 3.15 3.16 3d37A1 PHE 314 HB3 0.10 0.06 0.01 -0.04 3.06 3.18 3d37A1 PHE 314 HD2 0.11 0.06 -0.26 -0.04 7.28 7.15 3d37A1 PHE 314 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.22 3d37A1 PHE 314 HZ 0.04 -0.01 -0.13 -0.04 7.32 7.18 3d37A1 PHE 315 H 0.43 0.69 0.21 -0.55 8.34 9.12 3d37A1 PHE 315 HA 0.18 0.20 0.87 -0.75 4.62 5.12 3d37A1 PHE 315 HB2 0.32 -0.09 0.00 -0.04 3.15 3.34 3d37A1 PHE 315 HB3 0.21 0.05 0.04 -0.04 3.06 3.32 3d37A1 PHE 315 HD2 0.14 -0.01 -0.14 -0.04 7.28 7.23 3d37A1 PHE 315 HE2 -0.10 0.08 -0.09 -0.04 7.38 7.23 3d37A1 PHE 315 HZ 0.10 0.02 -0.06 -0.04 7.32 7.33 3d37A1 LEU 316 H -0.41 0.79 0.29 -0.55 8.37 8.49 3d37A1 LEU 316 HA -0.22 0.12 0.73 -0.75 4.35 4.22 3d37A1 LEU 316 HB2 -0.10 -0.02 -0.04 -0.04 1.64 1.43 3d37A1 LEU 316 HB3 -0.24 0.00 0.20 -0.04 1.64 1.57 3d37A1 LEU 316 HG -0.27 -0.05 -0.36 -0.04 1.64 0.92 3d37A1 LEU 316 HD13 -0.23 0.04 -0.07 -0.04 0.93 0.63 3d37A1 LEU 316 HD23 0.01 0.06 -0.22 -0.04 0.89 0.70 3d37A1 MET 317 H -0.25 0.63 0.48 -0.55 8.47 8.78 3d37A1 MET 317 HA -0.22 0.08 0.56 -0.75 4.52 4.18 3d37A1 MET 317 HB2 -0.07 0.03 0.00 -0.04 2.15 2.07 3d37A1 MET 317 HB3 -0.17 0.10 0.07 -0.04 2.03 1.99 3d37A1 MET 317 HG2 -0.19 0.05 -0.04 -0.04 2.63 2.41 3d37A1 MET 317 HG3 -0.24 -0.16 0.03 -0.04 2.56 2.14 3d37A1 MET 317 HE3 -0.06 0.01 -0.04 -0.04 2.10 1.96 3d37A1 GLY 318 H -0.28 0.33 0.31 -0.55 8.43 8.25 3d37A1 GLY 318 HA2 -0.33 0.26 0.91 -0.51 4.01 4.34 3d37A1 GLY 318 HA3 -0.24 -0.03 0.44 -0.51 4.01 3.67 3d37A1 ARG 319 H -0.29 0.81 0.44 -0.55 8.46 8.86 3d37A1 ARG 319 HA -0.28 0.23 0.63 -0.75 4.34 4.17 3d37A1 ARG 319 HB2 -0.33 0.06 0.05 -0.04 1.90 1.64 3d37A1 ARG 319 HB3 -0.27 -0.03 -0.21 -0.04 1.80 1.24 3d37A1 ARG 319 HG2 -0.26 -0.08 -0.42 -0.04 1.67 0.87 3d37A1 ARG 319 HG3 -0.38 -0.04 0.01 -0.04 1.67 1.22 3d37A1 ARG 319 HD2 -0.90 -0.06 -0.54 -0.04 3.22 1.68 3d37A1 ARG 319 HD3 -0.83 -0.01 -0.25 -0.04 3.22 2.09 3d37A1 ARG 320 H -0.27 0.63 0.31 -0.55 8.46 8.58 3d37A1 ARG 320 HA -0.26 0.44 1.11 -0.75 4.34 4.89 3d37A1 ARG 320 HB2 -0.17 -0.03 -0.15 -0.04 1.90 1.51 3d37A1 ARG 320 HB3 -0.15 -0.08 0.15 -0.04 1.80 1.68 3d37A1 ARG 320 HG2 -0.08 0.02 -0.24 -0.04 1.67 1.33 3d37A1 ARG 320 HG3 -0.11 -0.01 -0.17 -0.04 1.67 1.34 3d37A1 ARG 320 HD2 -0.11 -0.00 -0.11 -0.04 3.22 2.96 3d37A1 ARG 320 HD3 -0.11 -0.03 -0.08 -0.04 3.22 2.95 3d37A1 PHE 321 H -0.32 0.48 0.32 -0.55 8.34 8.26 3d37A1 PHE 321 HA -0.12 0.22 0.95 -0.75 4.62 4.92 3d37A1 PHE 321 HB2 -0.22 -0.09 0.17 -0.04 3.15 2.98 3d37A1 PHE 321 HB3 -0.61 0.00 0.02 -0.04 3.06 2.42 3d37A1 PHE 321 HD2 -0.22 -0.00 0.05 -0.04 7.28 7.07 3d37A1 PHE 321 HE2 0.04 0.01 0.05 -0.04 7.38 7.44 3d37A1 PHE 321 HZ -0.02 0.11 -0.00 -0.04 7.32 7.37 3d37A1 MET 322 H 0.32 0.73 0.39 -0.55 8.47 9.36 3d37A1 MET 322 HA 0.01 0.30 1.02 -0.75 4.52 5.10 3d37A1 MET 322 HB2 0.03 -0.02 -0.00 -0.04 2.15 2.12 3d37A1 MET 322 HB3 -0.04 0.00 -0.01 -0.04 2.03 1.94 3d37A1 MET 322 HG2 -0.03 0.02 -0.27 -0.04 2.63 2.31 3d37A1 MET 322 HG3 -0.00 0.11 -0.40 -0.04 2.56 2.22 3d37A1 MET 322 HE3 -0.03 -0.01 -0.19 -0.04 2.10 1.83 3d37A1 LEU 323 H -0.47 0.52 0.34 -0.55 8.37 8.22 3d37A1 LEU 323 HA -0.19 0.36 0.56 -0.75 4.35 4.33 3d37A1 LEU 323 HB2 -0.91 0.00 -0.06 -0.04 1.64 0.63 3d37A1 LEU 323 HB3 -1.12 -0.20 0.00 -0.04 1.64 0.28 3d37A1 LEU 323 HG -0.11 0.14 -0.40 -0.04 1.64 1.23 3d37A1 LEU 323 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 3d37A1 LEU 323 HD23 0.16 -0.01 -0.33 -0.04 0.89 0.66 3d37A1 SER 324 H -0.07 0.55 0.18 -0.55 8.46 8.57 3d37A1 SER 324 HA -0.05 0.18 0.70 -0.75 4.49 4.57 3d37A1 SER 324 HB2 -0.02 -0.12 0.14 -0.04 3.95 3.90 3d37A1 SER 324 HB3 -0.05 0.13 0.02 -0.04 3.93 4.00 3d37A1 ARG 325 H -0.00 0.16 0.17 -0.55 8.46 8.24 3d37A1 ARG 325 HA 0.01 0.15 0.58 -0.75 4.34 4.33 3d37A1 ARG 325 HB2 0.01 -0.04 0.15 -0.04 1.90 1.97 3d37A1 ARG 325 HB3 0.01 0.05 0.11 -0.04 1.80 1.93 3d37A1 ARG 325 HG2 0.03 0.11 0.08 -0.04 1.67 1.85 3d37A1 ARG 325 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 3d37A1 ARG 325 HD2 0.02 0.02 0.06 -0.04 3.22 3.28 3d37A1 ARG 325 HD3 0.04 0.01 0.05 -0.04 3.22 3.27 3d37A1 MET 326 H -0.01 0.02 -0.07 -0.55 8.47 7.86 3d37A1 MET 326 HA -0.00 0.12 0.26 -0.75 4.52 4.14 3d37A1 MET 326 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 3d37A1 MET 326 HB3 -0.01 -0.05 0.08 -0.04 2.03 2.01 3d37A1 MET 326 HG2 -0.00 0.06 -0.21 -0.04 2.63 2.43 3d37A1 MET 326 HG3 -0.00 0.01 0.01 -0.04 2.56 2.54 3d37A1 MET 326 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.04 3d37A1 ASP 327 H -0.01 -0.04 -0.23 -0.55 8.40 7.58 3d37A1 ASP 327 HA 0.00 0.23 0.74 -0.75 4.63 4.85 3d37A1 ASP 327 HB2 -0.01 -0.02 -0.07 -0.04 2.71 2.57 3d37A1 ASP 327 HB3 -0.00 0.04 -0.00 -0.04 2.70 2.69 3d37A1 GLY 328 H -0.00 0.33 -0.20 -0.55 8.43 8.01 3d37A1 GLY 328 HA2 0.00 0.09 0.40 -0.51 4.01 4.00 3d37A1 GLY 328 HA3 0.01 -0.00 0.55 -0.51 4.01 4.06 3d37A1 THR 329 H 0.02 0.11 0.27 -0.55 8.28 8.13 3d37A1 THR 329 HA 0.00 0.30 0.74 -0.75 4.39 4.68 3d37A1 THR 329 HB 0.05 -0.04 0.27 -0.04 4.32 4.55 3d37A1 THR 329 HG23 -0.38 -0.01 -0.08 -0.04 1.22 0.71 3d37A1 GLN 330 H 0.13 0.62 0.44 -0.55 8.47 9.12 3d37A1 GLN 330 HA 0.10 0.16 0.89 -0.75 4.36 4.76 3d37A1 GLN 330 HB2 0.04 -0.11 -0.07 -0.04 2.15 1.97 3d37A1 GLN 330 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 3d37A1 GLN 330 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.31 3d37A1 GLN 330 HG3 0.02 0.03 -0.71 -0.04 2.39 1.70 3d37A1 GLN 330 HE21 0.00 -0.07 -0.11 -0.04 6.97 6.76 3d37A1 GLN 330 HE22 0.02 0.00 -0.13 -0.04 7.69 7.54 3d37A1 THR 331 H 0.07 0.55 0.34 -0.55 8.28 8.69 3d37A1 THR 331 HA 0.10 0.28 1.01 -0.75 4.39 5.03 3d37A1 THR 331 HB -0.20 -0.09 -0.02 -0.04 4.32 3.96 3d37A1 THR 331 HG23 -0.12 -0.01 -0.21 -0.04 1.22 0.84 3d37A1 GLU 332 H -0.11 0.63 0.31 -0.55 8.60 8.88 3d37A1 GLU 332 HA -0.18 0.23 0.97 -0.75 4.29 4.56 3d37A1 GLU 332 HB2 -0.11 0.01 0.03 -0.04 2.09 1.97 3d37A1 GLU 332 HB3 -0.14 -0.02 0.18 -0.04 1.99 1.96 3d37A1 GLU 332 HG2 -0.19 -0.04 -0.45 -0.04 2.34 1.62 3d37A1 GLU 332 HG3 -0.16 0.01 -0.18 -0.04 2.34 1.98 3d37A1 LEU 333 H -0.26 0.77 0.27 -0.55 8.37 8.61 3d37A1 LEU 333 HA -0.31 0.19 0.94 -0.75 4.35 4.42 3d37A1 LEU 333 HB2 -0.36 -0.08 0.19 -0.04 1.64 1.34 3d37A1 LEU 333 HB3 -0.38 -0.01 -0.02 -0.04 1.64 1.19 3d37A1 LEU 333 HG -0.62 0.09 -0.26 -0.04 1.64 0.81 3d37A1 LEU 333 HD13 -1.06 -0.02 -0.14 -0.04 0.93 -0.32 3d37A1 LEU 333 HD23 -0.93 0.02 -0.20 -0.04 0.89 -0.27 3d37A1 ARG 334 H -0.24 0.73 0.25 -0.55 8.46 8.65 3d37A1 ARG 334 HA -0.22 0.14 0.90 -0.75 4.34 4.40 3d37A1 ARG 334 HB2 -0.21 -0.11 0.23 -0.04 1.90 1.77 3d37A1 ARG 334 HB3 -0.18 0.05 0.02 -0.04 1.80 1.65 3d37A1 ARG 334 HG2 -0.19 0.01 -0.17 -0.04 1.67 1.28 3d37A1 ARG 334 HG3 -0.20 0.01 -0.26 -0.04 1.67 1.18 3d37A1 ARG 334 HD2 -0.15 0.04 -0.09 -0.04 3.22 2.97 3d37A1 ARG 334 HD3 -0.15 -0.00 -0.13 -0.04 3.22 2.89 3d37A1 LEU 335 H -0.23 0.87 0.41 -0.55 8.37 8.88 3d37A1 LEU 335 HA -0.07 0.18 0.83 -0.75 4.35 4.53 3d37A1 LEU 335 HB2 -0.26 0.15 0.14 -0.04 1.64 1.62 3d37A1 LEU 335 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 3d37A1 LEU 335 HG -0.19 -0.08 -0.40 -0.04 1.64 0.92 3d37A1 LEU 335 HD13 -0.18 -0.01 -0.13 -0.04 0.93 0.56 3d37A1 LEU 335 HD23 0.00 -0.00 -0.36 -0.04 0.89 0.49 3d37A1 LYS 336 H 0.18 0.60 0.40 -0.55 8.42 9.04 3d37A1 LYS 336 HA 0.22 0.21 0.98 -0.75 4.32 4.97 3d37A1 LYS 336 HB2 0.27 -0.01 0.11 -0.04 1.87 2.19 3d37A1 LYS 336 HB3 0.20 0.05 0.17 -0.04 1.79 2.16 3d37A1 LYS 336 HG2 -0.01 -0.11 -0.35 -0.04 1.46 0.95 3d37A1 LYS 336 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 3d37A1 LYS 336 HD2 0.09 0.06 0.17 -0.04 1.69 1.96 3d37A1 LYS 336 HD3 0.01 0.11 0.20 -0.04 1.68 1.96 3d37A1 LYS 336 HE2 -0.08 -0.14 -0.07 -0.04 2.99 2.66 3d37A1 LYS 336 HE3 -0.03 -0.11 -0.07 -0.04 2.99 2.74 3d37A1 GLU 337 H 0.34 0.23 0.17 -0.55 8.60 8.80 3d37A1 GLU 337 HA 0.17 0.01 0.57 -0.75 4.29 4.30 3d37A1 GLU 337 HB2 0.05 0.03 0.15 -0.04 2.09 2.28 3d37A1 GLU 337 HB3 0.10 -0.01 0.08 -0.04 1.99 2.11 3d37A1 GLU 337 HG2 -0.03 0.19 -0.14 -0.04 2.34 2.32 3d37A1 GLU 337 HG3 -0.07 -0.05 0.08 -0.04 2.34 2.27 3d37A1 ASP 338 H -0.06 0.18 0.29 -0.55 8.40 8.27 3d37A1 ASP 338 HA 0.10 -0.01 0.50 -0.75 4.63 4.47 3d37A1 ASP 338 HB2 -0.06 0.21 0.05 -0.04 2.71 2.87 3d37A1 ASP 338 HB3 -0.12 0.00 0.12 -0.04 2.70 2.66 3d37A1 GLY 339 H -0.75 0.12 0.12 -0.55 8.43 7.39 3d37A1 GLY 339 HA2 -1.91 0.03 0.27 -0.51 4.01 1.90 3d37A1 GLY 339 HA3 -0.53 0.09 0.20 -0.51 4.01 3.26 3d37A1 ILE 340 H -0.14 0.09 -0.33 -0.55 8.25 7.33 3d37A1 ILE 340 HA -0.06 0.14 0.46 -0.75 4.18 3.97 3d37A1 ILE 340 HB 0.08 0.02 0.00 -0.04 1.89 1.95 3d37A1 ILE 340 HG12 -0.03 0.15 -0.32 -0.04 1.49 1.25 3d37A1 ILE 340 HG13 0.03 -0.04 -0.11 -0.04 1.21 1.05 3d37A1 ILE 340 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 3d37A1 ILE 340 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 3d37A1 TRP 341 H 0.22 0.00 -0.00 -0.55 7.97 7.64 3d37A1 TRP 341 HA -0.03 0.07 0.39 -0.75 4.62 4.29 3d37A1 TRP 341 HB2 0.02 0.01 0.04 -0.04 3.23 3.25 3d37A1 TRP 341 HB3 -0.19 -0.04 -0.01 -0.04 3.23 2.95 3d37A1 TRP 341 HD1 -0.04 0.01 -0.02 -0.04 7.22 7.14 3d37A1 TRP 341 HE1 -0.20 0.04 -0.07 -0.04 10.20 9.93 3d37A1 TRP 341 HE3 -0.40 -0.05 -0.13 -0.04 7.59 6.97 3d37A1 TRP 341 HZ2 -0.32 0.09 -0.13 -0.04 7.44 7.03 3d37A1 TRP 341 HZ3 -1.23 0.01 -0.20 -0.04 7.13 5.67 3d37A1 TRP 341 HH2 -0.93 0.07 -0.18 -0.04 7.19 6.11 3d37A1 THR 342 H -0.53 0.12 0.13 -0.55 8.28 7.46 3d37A1 THR 342 HA -0.38 0.08 0.39 -0.75 4.39 3.74 3d37A1 THR 342 HB -0.54 0.10 0.28 -0.04 4.32 4.12 3d37A1 THR 342 HG23 -1.40 0.03 -0.06 -0.04 1.22 -0.25 3d37A1 PRO 343 HA 0.11 0.12 0.35 -0.51 4.44 4.51 3d37A1 PRO 343 HB2 -0.04 -0.04 -0.03 -0.04 2.28 2.13 3d37A1 PRO 343 HB3 -0.05 0.22 0.00 -0.04 2.02 2.15 3d37A1 PRO 343 HG2 -0.08 -0.04 0.02 -0.04 2.03 1.88 3d37A1 PRO 343 HG3 -0.07 0.10 0.03 -0.04 2.03 2.04 3d37A1 PRO 343 HD2 -0.14 0.02 0.14 -0.04 3.68 3.65 3d37A1 PRO 343 HD3 -0.09 0.31 -0.23 -0.04 3.65 3.61 3d37A1 ASP 344 H -0.12 0.14 -0.20 -0.55 8.40 7.68 3d37A1 ASP 344 HA -0.06 0.06 0.42 -0.75 4.63 4.30 3d37A1 ASP 344 HB2 -0.13 0.16 0.01 -0.04 2.71 2.71 3d37A1 ASP 344 HB3 -0.10 -0.02 0.04 -0.04 2.70 2.57 3d37A1 ALA 345 H -0.12 0.33 -0.37 -0.55 8.40 7.70 3d37A1 ALA 345 HA -0.23 -0.00 0.18 -0.75 4.34 3.54 3d37A1 ALA 345 HB3 -0.14 0.08 0.05 -0.04 1.41 1.36 3d37A1 TYR 346 H 0.08 0.24 -0.36 -0.55 8.29 7.70 3d37A1 TYR 346 HA -0.02 0.09 0.76 -0.75 4.56 4.63 3d37A1 TYR 346 HB2 -0.03 -0.03 0.22 -0.04 3.06 3.19 3d37A1 TYR 346 HB3 -0.00 -0.01 0.11 -0.04 2.98 3.03 3d37A1 TYR 346 HD2 -0.03 0.11 -0.24 -0.04 7.15 6.94 3d37A1 TYR 346 HE2 0.03 0.11 -0.20 -0.04 6.85 6.75 3d37A1 PRO 347 HA 0.04 0.19 0.22 -0.51 4.44 4.38 3d37A1 PRO 347 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 3d37A1 PRO 347 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3d37A1 PRO 347 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.96 3d37A1 PRO 347 HG3 -0.04 0.07 0.07 -0.04 2.03 2.10 3d37A1 PRO 347 HD2 -0.02 -0.00 0.06 -0.04 3.68 3.69 3d37A1 PRO 347 HD3 -0.06 0.43 -0.16 -0.04 3.65 3.81