============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 38 1.000 -14.242 22.320 14.811 -99.200 -91.000 PHE 39 1.000 -16.122 27.346 14.014 -99.200 -91.000 PHE 42 1.000 -9.310 23.700 14.523 -99.200 -91.000 PHE 48 1.000 -7.708 34.261 22.003 -99.200 -91.000 TYR 54 0.840 -9.649 29.626 6.278 -99.200 -91.000 TYR 60 0.840 -10.478 18.907 12.304 -99.200 -91.000 PHE 63 1.000 -6.345 12.524 8.613 -99.200 -91.000 TYR 67 0.840 -5.562 10.022 4.370 -99.200 -91.000 PHE 71 1.000 -12.181 11.466 9.790 -99.200 -91.000 TYR 87 0.840 -4.091 -2.823 20.005 -99.200 -91.000 TYR 97 0.840 8.503 18.350 27.727 -99.200 -91.000 PHE 103 1.000 -0.034 0.263 18.238 -99.200 -91.000 TRP 108 1.040 -2.327 -4.174 15.319 -99.200 -91.000 TRP6 108 1.020 -1.168 -3.258 13.483 -99.200 -91.000 PHE 115 1.000 -1.389 2.074 10.566 -99.200 -91.000 TYR 122 0.840 -3.207 7.141 17.649 -99.200 -91.000 PHE 124 1.000 -15.065 8.506 20.232 -99.200 -91.000 PHE 140 1.000 -1.400 14.172 19.846 -99.200 -91.000 PHE 146 1.000 6.842 0.103 16.449 -99.200 -91.000 PHE 149 1.000 7.722 -3.355 13.373 -99.200 -91.000 PHE 170 1.000 -6.221 15.339 15.301 -99.200 -91.000 TRP 173 1.040 -3.986 21.123 19.429 -99.200 -91.000 TRP6 173 1.020 -5.465 21.269 17.593 -99.200 -91.000 PHE 174 1.000 3.519 14.025 16.799 -99.200 -91.000 HIS 178 0.900 9.786 10.640 23.411 -99.200 -91.000 PHE 179 1.000 8.264 5.147 16.471 -99.200 -91.000 HIS 181 0.900 12.446 -1.503 25.354 -99.200 -91.000 TRP 184 1.040 17.470 -6.774 12.507 -99.200 -91.000 TRP6 184 1.020 17.402 -6.668 10.152 -99.200 -91.000 TYR 185 0.840 12.596 -6.566 12.472 -99.200 -91.000 PHE 186 1.000 11.227 2.329 13.916 -99.200 -91.000 TYR 190 0.840 13.262 7.508 10.339 -99.200 -91.000 PHE 196 1.000 5.438 9.599 1.372 -99.200 -91.000 PHE 206 1.000 12.539 13.560 20.178 -99.200 -91.000 HIS 208 0.900 13.878 7.634 23.435 -99.200 -91.000 PHE 215 1.000 10.203 6.442 27.258 -99.200 -91.000 TYR 216 0.840 12.436 4.847 32.325 -99.200 -91.000 PHE 228 1.000 3.084 1.436 26.426 -99.200 -91.000 TYR 235 0.840 -3.768 1.554 28.322 -99.200 -91.000 PHE 245 1.000 -16.709 5.443 23.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hx3A1 GLU 57 HA -0.01 0.00 0.24 -0.75 4.29 3.77 3hx3A1 GLU 57 HB2 0.02 -0.08 0.06 -0.04 2.09 2.05 3hx3A1 GLU 57 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 3hx3A1 GLU 57 HG2 0.01 0.04 0.06 -0.04 2.34 2.40 3hx3A1 GLU 57 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 3hx3A1 THR 58 H -0.04 0.17 0.12 -0.55 8.28 7.98 3hx3A1 THR 58 HA -0.02 0.10 0.29 -0.75 4.39 4.01 3hx3A1 THR 58 HB -0.17 0.06 0.10 -0.04 4.32 4.26 3hx3A1 THR 58 HG23 -0.11 0.02 0.08 -0.04 1.22 1.17 3hx3A1 ARG 59 H 0.05 0.08 -0.22 -0.55 8.46 7.81 3hx3A1 ARG 59 HA 0.36 0.12 0.42 -0.75 4.34 4.49 3hx3A1 ARG 59 HB2 0.10 -0.04 0.08 -0.04 1.90 1.99 3hx3A1 ARG 59 HB3 0.14 0.05 -0.05 -0.04 1.80 1.90 3hx3A1 ARG 59 HG2 0.40 0.05 0.00 -0.04 1.67 2.08 3hx3A1 ARG 59 HG3 0.16 -0.04 0.02 -0.04 1.67 1.77 3hx3A1 ARG 59 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.26 3hx3A1 ARG 59 HD3 0.12 0.02 -0.02 -0.04 3.22 3.30 3hx3A1 GLU 60 H 0.06 0.15 -0.11 -0.55 8.60 8.15 3hx3A1 GLU 60 HA 0.06 0.04 0.43 -0.75 4.29 4.06 3hx3A1 GLU 60 HB2 0.03 0.17 0.11 -0.04 2.09 2.35 3hx3A1 GLU 60 HB3 0.03 0.02 0.02 -0.04 1.99 2.01 3hx3A1 GLU 60 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 3hx3A1 GLU 60 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 3hx3A1 GLU 61 H 0.04 0.46 -0.22 -0.55 8.60 8.33 3hx3A1 GLU 61 HA 0.02 0.04 0.46 -0.75 4.29 4.05 3hx3A1 GLU 61 HB2 0.01 0.06 0.05 -0.04 2.09 2.18 3hx3A1 GLU 61 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 3hx3A1 GLU 61 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.13 3hx3A1 GLU 61 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 3hx3A1 ALA 62 H 0.11 0.50 -0.18 -0.55 8.40 8.29 3hx3A1 ALA 62 HA 0.09 0.01 0.41 -0.75 4.34 4.10 3hx3A1 ALA 62 HB3 0.25 0.03 0.12 -0.04 1.41 1.76 3hx3A1 VAL 63 H 0.08 0.51 -0.11 -0.55 8.24 8.16 3hx3A1 VAL 63 HA 0.02 0.04 0.44 -0.75 4.13 3.88 3hx3A1 VAL 63 HB 0.03 0.08 0.15 -0.04 2.12 2.34 3hx3A1 VAL 63 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 3hx3A1 VAL 63 HG23 0.12 0.03 0.02 -0.04 0.95 1.08 3hx3A1 ARG 64 H -0.01 0.50 -0.16 -0.55 8.46 8.24 3hx3A1 ARG 64 HA -0.09 0.02 0.43 -0.75 4.34 3.95 3hx3A1 ARG 64 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 3hx3A1 ARG 64 HB3 -0.01 0.11 0.17 -0.04 1.80 2.03 3hx3A1 ARG 64 HG2 -0.03 -0.01 -0.21 -0.04 1.67 1.38 3hx3A1 ARG 64 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 3hx3A1 ARG 64 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3hx3A1 ARG 64 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3hx3A1 GLU 65 H -0.01 0.52 -0.19 -0.55 8.60 8.38 3hx3A1 GLU 65 HA -0.03 -0.01 0.44 -0.75 4.29 3.93 3hx3A1 GLU 65 HB2 0.02 0.10 0.16 -0.04 2.09 2.32 3hx3A1 GLU 65 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.89 3hx3A1 GLU 65 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 3hx3A1 GLU 65 HG3 0.01 0.35 0.10 -0.04 2.34 2.75 3hx3A1 LEU 66 H -0.02 0.53 -0.14 -0.55 8.37 8.19 3hx3A1 LEU 66 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 3hx3A1 LEU 66 HB2 0.05 -0.04 0.10 -0.04 1.64 1.71 3hx3A1 LEU 66 HB3 -0.04 0.07 0.16 -0.04 1.64 1.79 3hx3A1 LEU 66 HG 0.15 0.04 -0.19 -0.04 1.64 1.59 3hx3A1 LEU 66 HD13 0.16 0.01 0.01 -0.04 0.93 1.07 3hx3A1 LEU 66 HD23 0.24 -0.03 -0.06 -0.04 0.89 1.00 3hx3A1 GLN 67 H -0.20 0.53 -0.13 -0.55 8.47 8.12 3hx3A1 GLN 67 HA -0.20 0.03 0.41 -0.75 4.36 3.84 3hx3A1 GLN 67 HB2 -0.19 0.07 0.16 -0.04 2.15 2.15 3hx3A1 GLN 67 HB3 -0.17 -0.07 -0.02 -0.04 2.02 1.72 3hx3A1 GLN 67 HG2 -0.74 0.01 -0.00 -0.04 2.40 1.62 3hx3A1 GLN 67 HG3 -0.81 0.08 0.05 -0.04 2.39 1.67 3hx3A1 GLN 67 HE21 -0.08 -0.08 -0.06 -0.04 6.97 6.71 3hx3A1 GLN 67 HE22 -0.38 0.08 -0.07 -0.04 7.69 7.28 3hx3A1 GLU 68 H -0.09 0.56 -0.19 -0.55 8.60 8.34 3hx3A1 GLU 68 HA -0.06 -0.03 0.32 -0.75 4.29 3.77 3hx3A1 GLU 68 HB2 -0.05 0.13 0.18 -0.04 2.09 2.31 3hx3A1 GLU 68 HB3 -0.05 -0.11 0.13 -0.04 1.99 1.92 3hx3A1 GLU 68 HG2 -0.04 -0.09 0.02 -0.04 2.34 2.19 3hx3A1 GLU 68 HG3 -0.06 0.44 0.12 -0.04 2.34 2.81 3hx3A1 VAL 70 HA 0.03 -0.12 0.31 -0.75 4.13 3.59 3hx3A1 VAL 70 HB 0.03 0.17 0.12 -0.04 2.12 2.39 3hx3A1 VAL 70 HG13 0.13 -0.02 -0.21 -0.04 0.97 0.83 3hx3A1 VAL 70 HG23 0.26 0.05 0.00 -0.04 0.95 1.21 3hx3A1 GLN 71 H -0.05 0.61 -0.80 -0.55 8.47 7.69 3hx3A1 GLN 71 HA -0.00 0.01 0.49 -0.75 4.36 4.11 3hx3A1 GLN 71 HB2 -0.04 0.11 0.16 -0.04 2.15 2.34 3hx3A1 GLN 71 HB3 -0.02 -0.09 0.01 -0.04 2.02 1.88 3hx3A1 GLN 71 HG2 -0.02 0.21 -0.00 -0.04 2.40 2.55 3hx3A1 GLN 71 HG3 -0.02 -0.07 -0.01 -0.04 2.39 2.25 3hx3A1 GLN 71 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.88 3hx3A1 GLN 71 HE22 0.02 0.08 -0.07 -0.04 7.69 7.67 3hx3A1 ALA 72 H -0.07 0.82 0.39 -0.55 8.40 8.99 3hx3A1 ALA 72 HA -0.04 0.02 0.42 -0.75 4.34 3.98 3hx3A1 ALA 72 HB3 -0.07 0.00 0.06 -0.04 1.41 1.36 3hx3A1 GLN 73 H -0.12 0.24 -0.28 -0.55 8.47 7.76 3hx3A1 GLN 73 HA -0.03 0.03 0.40 -0.75 4.36 4.00 3hx3A1 GLN 73 HB2 -0.08 0.18 0.05 -0.04 2.15 2.26 3hx3A1 GLN 73 HB3 0.06 -0.09 0.01 -0.04 2.02 1.96 3hx3A1 GLN 73 HG2 -0.31 0.02 -0.06 -0.04 2.40 2.01 3hx3A1 GLN 73 HG3 -0.51 0.04 -0.02 -0.04 2.39 1.86 3hx3A1 GLN 73 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 3hx3A1 GLN 73 HE22 0.07 -0.02 0.01 -0.04 7.69 7.71 3hx3A1 ALA 74 H 0.00 0.46 -0.28 -0.55 8.40 8.04 3hx3A1 ALA 74 HA 0.03 -0.10 0.17 -0.75 4.34 3.69 3hx3A1 ALA 74 HB3 0.03 0.07 0.07 -0.04 1.41 1.54 3hx3A1 ALA 75 H -0.01 0.40 -0.45 -0.55 8.40 7.79 3hx3A1 ALA 75 HA -0.00 0.01 0.34 -0.75 4.34 3.94 3hx3A1 ALA 75 HB3 -0.01 0.06 0.11 -0.04 1.41 1.52 3hx3A1 SER 76 H 0.00 0.35 -0.44 -0.55 8.46 7.83 3hx3A1 SER 76 HA 0.00 0.05 0.46 -0.75 4.49 4.25 3hx3A1 SER 76 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 3hx3A1 SER 76 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 3hx3A1 GLY 77 H 0.01 0.51 -0.36 -0.55 8.43 8.04 3hx3A1 GLY 77 HA2 0.01 0.08 0.28 -0.51 4.01 3.87 3hx3A1 GLY 77 HA3 0.01 0.09 0.57 -0.51 4.01 4.17 3hx3A1 GLU 78 H 0.02 0.08 -0.32 -0.55 8.60 7.83 3hx3A1 GLU 78 HA 0.01 0.06 0.40 -0.75 4.29 4.01 3hx3A1 GLU 78 HB2 0.02 0.09 0.07 -0.04 2.09 2.23 3hx3A1 GLU 78 HB3 0.03 -0.06 0.06 -0.04 1.99 1.99 3hx3A1 GLU 78 HG2 0.01 0.01 0.08 -0.04 2.34 2.40 3hx3A1 GLU 78 HG3 0.02 0.07 0.02 -0.04 2.34 2.42 3hx3A1 GLU 79 H 0.01 0.14 0.19 -0.55 8.60 8.39 3hx3A1 GLU 79 HA 0.00 0.16 0.22 -0.75 4.29 3.92 3hx3A1 GLU 79 HB2 -0.00 0.05 0.16 -0.04 2.09 2.26 3hx3A1 GLU 79 HB3 -0.00 -0.05 0.14 -0.04 1.99 2.03 3hx3A1 GLU 79 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.07 3hx3A1 GLU 79 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 3hx3A1 LEU 80 H 0.01 0.08 -0.07 -0.55 8.37 7.83 3hx3A1 LEU 80 HA -0.00 0.13 0.42 -0.75 4.35 4.14 3hx3A1 LEU 80 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 3hx3A1 LEU 80 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 3hx3A1 LEU 80 HG -0.04 -0.00 -0.13 -0.04 1.64 1.43 3hx3A1 LEU 80 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 3hx3A1 LEU 80 HD23 -0.03 0.04 -0.03 -0.04 0.89 0.83 3hx3A1 ALA 81 H 0.04 0.04 -0.26 -0.55 8.40 7.67 3hx3A1 ALA 81 HA 0.13 0.07 0.32 -0.75 4.34 4.10 3hx3A1 ALA 81 HB3 0.09 0.01 -0.16 -0.04 1.41 1.31 3hx3A1 VAL 82 H 0.03 0.59 -0.25 -0.55 8.24 8.06 3hx3A1 VAL 82 HA 0.03 0.03 0.49 -0.75 4.13 3.92 3hx3A1 VAL 82 HB 0.01 0.12 0.03 -0.04 2.12 2.24 3hx3A1 VAL 82 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 3hx3A1 VAL 82 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 3hx3A1 ALA 83 H 0.01 0.40 -0.20 -0.55 8.40 8.07 3hx3A1 ALA 83 HA 0.00 0.01 0.40 -0.75 4.34 4.00 3hx3A1 ALA 83 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 3hx3A1 VAL 84 H 0.03 0.60 -0.14 -0.55 8.24 8.18 3hx3A1 VAL 84 HA 0.03 0.02 0.36 -0.75 4.13 3.79 3hx3A1 VAL 84 HB 0.11 0.12 0.13 -0.04 2.12 2.43 3hx3A1 VAL 84 HG13 0.10 -0.00 -0.17 -0.04 0.97 0.85 3hx3A1 VAL 84 HG23 -0.05 0.06 -0.03 -0.04 0.95 0.89 3hx3A1 ALA 85 H 0.07 0.44 -0.20 -0.55 8.40 8.15 3hx3A1 ALA 85 HA 0.08 0.02 0.25 -0.75 4.34 3.94 3hx3A1 ALA 85 HB3 0.04 0.04 0.06 -0.04 1.41 1.52 3hx3A1 GLU 86 H 0.03 0.47 -0.19 -0.55 8.60 8.36 3hx3A1 GLU 86 HA 0.02 -0.02 0.40 -0.75 4.29 3.93 3hx3A1 GLU 86 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 3hx3A1 GLU 86 HB3 0.01 0.12 0.14 -0.04 1.99 2.21 3hx3A1 GLU 86 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.17 3hx3A1 GLU 86 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 3hx3A1 ARG 87 H 0.02 0.54 -0.25 -0.55 8.46 8.22 3hx3A1 ARG 87 HA -0.02 0.03 0.34 -0.75 4.34 3.94 3hx3A1 ARG 87 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 3hx3A1 ARG 87 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.77 3hx3A1 ARG 87 HG2 -0.01 0.16 0.07 -0.04 1.67 1.86 3hx3A1 ARG 87 HG3 -0.03 -0.06 -0.04 -0.04 1.67 1.49 3hx3A1 ARG 87 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.12 3hx3A1 ARG 87 HD3 -0.02 -0.02 -0.10 -0.04 3.22 3.03 3hx3A1 VAL 88 H 0.03 0.43 -0.30 -0.55 8.24 7.84 3hx3A1 VAL 88 HA -0.19 0.17 1.02 -0.75 4.13 4.38 3hx3A1 VAL 88 HB -0.06 -0.10 0.13 -0.04 2.12 2.05 3hx3A1 VAL 88 HG13 0.04 0.02 -0.12 -0.04 0.97 0.86 3hx3A1 VAL 88 HG23 0.23 0.08 -0.11 -0.04 0.95 1.12 3hx3A1 GLN 89 H 0.01 0.34 -0.15 -0.55 8.47 8.12 3hx3A1 GLN 89 HA 0.07 0.08 0.30 -0.75 4.36 4.06 3hx3A1 GLN 89 HB2 0.03 -0.08 0.10 -0.04 2.15 2.16 3hx3A1 GLN 89 HB3 0.03 0.18 0.16 -0.04 2.02 2.34 3hx3A1 GLN 89 HG2 -0.00 0.11 0.10 -0.04 2.40 2.57 3hx3A1 GLN 89 HG3 0.01 -0.07 -0.16 -0.04 2.39 2.12 3hx3A1 GLN 89 HE21 0.00 -0.09 0.03 -0.04 6.97 6.87 3hx3A1 GLN 89 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 3hx3A1 GLU 90 H -0.04 0.10 -0.35 -0.55 8.60 7.75 3hx3A1 GLU 90 HA 0.00 0.17 0.76 -0.75 4.29 4.46 3hx3A1 GLU 90 HB2 -0.06 0.03 -0.05 -0.04 2.09 1.98 3hx3A1 GLU 90 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 3hx3A1 GLU 90 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.22 3hx3A1 GLU 90 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.23 3hx3A1 LYS 91 H -0.09 0.36 -0.30 -0.55 8.42 7.85 3hx3A1 LYS 91 HA -0.19 -0.02 0.34 -0.75 4.32 3.70 3hx3A1 LYS 91 HB2 -0.44 0.14 0.09 -0.04 1.87 1.62 3hx3A1 LYS 91 HB3 -0.70 -0.08 0.06 -0.04 1.79 1.02 3hx3A1 LYS 91 HG2 -0.48 -0.09 0.06 -0.04 1.46 0.91 3hx3A1 LYS 91 HG3 -1.58 0.03 0.07 -0.04 1.46 -0.06 3hx3A1 LYS 91 HD2 -1.13 -0.04 0.02 -0.04 1.69 0.50 3hx3A1 LYS 91 HD3 -0.41 -0.05 -0.07 -0.04 1.68 1.11 3hx3A1 LYS 91 HE2 -0.34 0.07 0.03 -0.04 2.99 2.72 3hx3A1 LYS 91 HE3 -0.81 0.04 0.02 -0.04 2.99 2.19 3hx3A1 ASP 92 H 0.01 0.05 0.19 -0.55 8.40 8.10 3hx3A1 ASP 92 HA 0.14 0.26 0.70 -0.75 4.63 4.97 3hx3A1 ASP 92 HB2 0.08 -0.10 0.20 -0.04 2.71 2.86 3hx3A1 ASP 92 HB3 0.05 0.15 0.12 -0.04 2.70 2.98 3hx3A1 SER 93 H 0.15 0.18 0.17 -0.55 8.46 8.41 3hx3A1 SER 93 HA 0.37 0.13 0.33 -0.75 4.49 4.57 3hx3A1 SER 93 HB2 0.11 -0.01 0.11 -0.04 3.95 4.12 3hx3A1 SER 93 HB3 0.13 0.00 0.03 -0.04 3.93 4.04 3hx3A1 GLY 94 H 0.12 0.07 -0.20 -0.55 8.43 7.88 3hx3A1 GLY 94 HA2 0.07 0.05 0.35 -0.51 4.01 3.97 3hx3A1 GLY 94 HA3 0.06 0.10 0.26 -0.51 4.01 3.92 3hx3A1 PHE 95 H 0.20 0.15 -0.34 -0.55 8.34 7.80 3hx3A1 PHE 95 HA -0.07 0.12 0.38 -0.75 4.62 4.30 3hx3A1 PHE 95 HB2 -0.11 -0.05 0.09 -0.04 3.15 3.04 3hx3A1 PHE 95 HB3 -0.26 0.18 0.10 -0.04 3.06 3.04 3hx3A1 PHE 95 HD2 -0.73 0.01 -0.10 -0.04 7.28 6.41 3hx3A1 PHE 95 HE2 -0.36 0.02 -0.05 -0.04 7.38 6.95 3hx3A1 PHE 95 HZ -0.39 0.03 -0.05 -0.04 7.32 6.87 3hx3A1 PHE 96 H 0.29 0.27 -0.16 -0.55 8.34 8.18 3hx3A1 PHE 96 HA 0.09 0.08 0.40 -0.75 4.62 4.44 3hx3A1 PHE 96 HB2 0.11 0.03 0.13 -0.04 3.15 3.38 3hx3A1 PHE 96 HB3 0.09 -0.05 0.03 -0.04 3.06 3.09 3hx3A1 PHE 96 HD2 0.12 -0.03 -0.11 -0.04 7.28 7.22 3hx3A1 PHE 96 HE2 0.10 0.12 -0.13 -0.04 7.38 7.42 3hx3A1 PHE 96 HZ 0.06 0.14 -0.04 -0.04 7.32 7.44 3hx3A1 LEU 97 H 0.17 0.53 -0.18 -0.55 8.37 8.34 3hx3A1 LEU 97 HA 0.04 -0.08 0.37 -0.75 4.35 3.92 3hx3A1 LEU 97 HB2 0.05 0.16 0.12 -0.04 1.64 1.93 3hx3A1 LEU 97 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 3hx3A1 LEU 97 HG 0.11 0.06 -0.02 -0.04 1.64 1.75 3hx3A1 LEU 97 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 3hx3A1 LEU 97 HD23 0.05 -0.02 0.01 -0.04 0.89 0.88 3hx3A1 ARG 98 H -0.07 0.43 -0.34 -0.55 8.46 7.93 3hx3A1 ARG 98 HA -0.09 0.03 0.42 -0.75 4.34 3.95 3hx3A1 ARG 98 HB2 -0.59 0.11 0.13 -0.04 1.90 1.51 3hx3A1 ARG 98 HB3 -0.50 0.00 0.00 -0.04 1.80 1.27 3hx3A1 ARG 98 HG2 -0.29 0.19 0.06 -0.04 1.67 1.58 3hx3A1 ARG 98 HG3 -0.18 0.10 0.12 -0.04 1.67 1.66 3hx3A1 ARG 98 HD2 -0.38 -0.05 0.07 -0.04 3.22 2.83 3hx3A1 ARG 98 HD3 -0.57 -0.02 -0.02 -0.04 3.22 2.57 3hx3A1 PHE 99 H 0.13 0.31 -0.17 -0.55 8.34 8.06 3hx3A1 PHE 99 HA 0.07 0.12 0.46 -0.75 4.62 4.51 3hx3A1 PHE 99 HB2 -0.04 0.05 0.10 -0.04 3.15 3.23 3hx3A1 PHE 99 HB3 -0.04 0.02 0.07 -0.04 3.06 3.07 3hx3A1 PHE 99 HD2 -0.28 0.05 0.02 -0.04 7.28 7.03 3hx3A1 PHE 99 HE2 -1.03 0.05 -0.07 -0.04 7.38 6.29 3hx3A1 PHE 99 HZ -1.27 0.01 -0.03 -0.04 7.32 5.99 3hx3A1 ILE 100 H 0.10 0.47 -0.08 -0.55 8.25 8.19 3hx3A1 ILE 100 HA -0.03 0.01 0.29 -0.75 4.18 3.69 3hx3A1 ILE 100 HB -0.10 0.04 0.09 -0.04 1.89 1.88 3hx3A1 ILE 100 HG12 0.04 -0.06 -0.13 -0.04 1.49 1.30 3hx3A1 ILE 100 HG13 0.10 0.06 -0.06 -0.04 1.21 1.26 3hx3A1 ILE 100 HG23 -0.47 -0.04 -0.19 -0.04 0.93 0.20 3hx3A1 ILE 100 HD13 0.10 -0.02 -0.35 -0.04 0.88 0.57 3hx3A1 ARG 101 H -0.15 0.86 -0.09 -0.55 8.46 8.53 3hx3A1 ARG 101 HA -0.41 -0.11 0.43 -0.75 4.34 3.50 3hx3A1 ARG 101 HB2 -0.05 0.19 0.09 -0.04 1.90 2.10 3hx3A1 ARG 101 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 3hx3A1 ARG 101 HG2 -0.33 -0.12 -0.01 -0.04 1.67 1.18 3hx3A1 ARG 101 HG3 -0.22 0.07 0.08 -0.04 1.67 1.55 3hx3A1 ARG 101 HD2 0.02 -0.11 -0.02 -0.04 3.22 3.07 3hx3A1 ARG 101 HD3 -0.02 0.10 -0.05 -0.04 3.22 3.20 3hx3A1 ALA 102 H 0.01 0.51 -0.18 -0.55 8.40 8.18 3hx3A1 ALA 102 HA -0.00 0.13 0.49 -0.75 4.34 4.21 3hx3A1 ALA 102 HB3 -0.12 0.03 0.15 -0.04 1.41 1.42 3hx3A1 ARG 103 H -0.07 0.26 -0.69 -0.55 8.46 7.41 3hx3A1 ARG 103 HA -0.05 0.24 0.89 -0.75 4.34 4.67 3hx3A1 ARG 103 HB2 -0.01 0.09 0.03 -0.04 1.90 1.96 3hx3A1 ARG 103 HB3 -0.01 -0.18 0.16 -0.04 1.80 1.73 3hx3A1 ARG 103 HG2 -0.09 0.08 -0.32 -0.04 1.67 1.30 3hx3A1 ARG 103 HG3 -0.02 -0.06 -0.42 -0.04 1.67 1.12 3hx3A1 ARG 103 HD2 -0.04 -0.16 -0.00 -0.04 3.22 2.98 3hx3A1 ARG 103 HD3 -0.07 0.17 0.08 -0.04 3.22 3.36 3hx3A1 LYS 104 H -0.03 0.57 -0.19 -0.55 8.42 8.22 3hx3A1 LYS 104 HA 0.13 0.05 0.35 -0.75 4.32 4.09 3hx3A1 LYS 104 HB2 0.06 0.06 -0.11 -0.04 1.87 1.84 3hx3A1 LYS 104 HB3 0.11 -0.07 0.17 -0.04 1.79 1.95 3hx3A1 LYS 104 HG2 0.06 0.03 0.04 -0.04 1.46 1.54 3hx3A1 LYS 104 HG3 0.02 0.09 -0.15 -0.04 1.46 1.39 3hx3A1 LYS 104 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 3hx3A1 LYS 104 HD3 0.04 -0.06 0.00 -0.04 1.68 1.62 3hx3A1 LYS 104 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.90 3hx3A1 LYS 104 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 3hx3A1 PHE 105 H -0.19 0.64 -0.12 -0.55 8.34 8.11 3hx3A1 PHE 105 HA 0.04 -0.03 0.16 -0.75 4.62 4.05 3hx3A1 PHE 105 HB2 0.02 0.19 -0.20 -0.04 3.15 3.12 3hx3A1 PHE 105 HB3 0.02 -0.08 0.16 -0.04 3.06 3.12 3hx3A1 PHE 105 HD2 0.03 0.01 -0.15 -0.04 7.28 7.12 3hx3A1 PHE 105 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.26 3hx3A1 PHE 105 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.22 3hx3A1 ASN 106 H 0.06 0.60 -0.53 -0.55 8.53 8.12 3hx3A1 ASN 106 HA 0.07 0.05 0.80 -0.75 4.76 4.93 3hx3A1 ASN 106 HB2 0.05 0.15 0.11 -0.04 2.88 3.15 3hx3A1 ASN 106 HB3 0.03 0.08 0.22 -0.04 2.79 3.08 3hx3A1 ASN 106 HD21 0.03 -0.03 0.03 -0.04 7.03 7.01 3hx3A1 ASN 106 HD22 0.03 0.11 0.04 -0.04 7.74 7.88 3hx3A1 VAL 107 H 0.06 0.25 0.14 -0.55 8.24 8.15 3hx3A1 VAL 107 HA 0.06 0.10 0.21 -0.75 4.13 3.75 3hx3A1 VAL 107 HB 0.03 -0.05 0.09 -0.04 2.12 2.16 3hx3A1 VAL 107 HG13 0.02 0.01 -0.25 -0.04 0.97 0.72 3hx3A1 VAL 107 HG23 0.06 0.05 0.04 -0.04 0.95 1.06 3hx3A1 GLY 108 H 0.04 0.10 -0.08 -0.55 8.43 7.94 3hx3A1 GLY 108 HA2 0.08 0.11 0.38 -0.51 4.01 4.07 3hx3A1 GLY 108 HA3 0.05 0.05 0.27 -0.51 4.01 3.87 3hx3A1 ARG 109 H 0.05 0.09 -0.29 -0.55 8.46 7.75 3hx3A1 ARG 109 HA 0.03 0.04 0.47 -0.75 4.34 4.13 3hx3A1 ARG 109 HB2 0.02 0.14 0.12 -0.04 1.90 2.14 3hx3A1 ARG 109 HB3 -0.00 0.07 0.03 -0.04 1.80 1.86 3hx3A1 ARG 109 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 3hx3A1 ARG 109 HG3 0.02 -0.13 0.01 -0.04 1.67 1.53 3hx3A1 ARG 109 HD2 0.02 0.05 0.05 -0.04 3.22 3.30 3hx3A1 ARG 109 HD3 -0.00 0.07 0.03 -0.04 3.22 3.28 3hx3A1 ALA 110 H 0.06 0.49 -0.17 -0.55 8.40 8.23 3hx3A1 ALA 110 HA 0.08 0.12 0.37 -0.75 4.34 4.16 3hx3A1 ALA 110 HB3 0.10 0.01 -0.14 -0.04 1.41 1.34 3hx3A1 TYR 111 H 0.17 0.47 -0.25 -0.55 8.29 8.13 3hx3A1 TYR 111 HA -0.03 0.04 0.42 -0.75 4.56 4.23 3hx3A1 TYR 111 HB2 0.00 0.06 0.11 -0.04 3.06 3.19 3hx3A1 TYR 111 HB3 0.00 0.09 0.16 -0.04 2.98 3.19 3hx3A1 TYR 111 HD2 0.00 0.04 -0.02 -0.04 7.15 7.13 3hx3A1 TYR 111 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 3hx3A1 GLU 112 H 0.06 0.41 -0.17 -0.55 8.60 8.35 3hx3A1 GLU 112 HA -0.16 -0.03 0.49 -0.75 4.29 3.85 3hx3A1 GLU 112 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 3hx3A1 GLU 112 HB3 -0.00 0.16 0.17 -0.04 1.99 2.28 3hx3A1 GLU 112 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 3hx3A1 GLU 112 HG3 -0.03 0.05 -0.18 -0.04 2.34 2.14 3hx3A1 LEU 113 H -0.02 0.51 -0.15 -0.55 8.37 8.16 3hx3A1 LEU 113 HA -0.01 0.05 0.49 -0.75 4.35 4.13 3hx3A1 LEU 113 HB2 0.12 0.16 0.19 -0.04 1.64 2.07 3hx3A1 LEU 113 HB3 0.25 -0.01 -0.04 -0.04 1.64 1.80 3hx3A1 LEU 113 HG -0.06 0.04 0.03 -0.04 1.64 1.60 3hx3A1 LEU 113 HD13 -0.26 0.02 -0.03 -0.04 0.93 0.62 3hx3A1 LEU 113 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 3hx3A1 LEU 114 H -0.17 0.44 -0.21 -0.55 8.37 7.89 3hx3A1 LEU 114 HA -0.47 0.04 0.43 -0.75 4.35 3.60 3hx3A1 LEU 114 HB2 -0.51 0.07 0.12 -0.04 1.64 1.29 3hx3A1 LEU 114 HB3 -0.31 0.12 0.15 -0.04 1.64 1.56 3hx3A1 LEU 114 HG -0.14 -0.05 -0.09 -0.04 1.64 1.31 3hx3A1 LEU 114 HD13 -0.80 -0.01 0.01 -0.04 0.93 0.09 3hx3A1 LEU 114 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.89 3hx3A1 ARG 115 H -0.31 0.53 -0.16 -0.55 8.46 7.97 3hx3A1 ARG 115 HA -0.16 -0.03 0.44 -0.75 4.34 3.84 3hx3A1 ARG 115 HB2 -0.20 0.22 0.19 -0.04 1.90 2.07 3hx3A1 ARG 115 HB3 -0.13 -0.11 0.00 -0.04 1.80 1.53 3hx3A1 ARG 115 HG2 -0.33 -0.10 -0.03 -0.04 1.67 1.18 3hx3A1 ARG 115 HG3 -0.94 0.23 0.05 -0.04 1.67 0.97 3hx3A1 ARG 115 HD2 -0.21 -0.05 -0.06 -0.04 3.22 2.87 3hx3A1 ARG 115 HD3 -0.22 0.03 -0.01 -0.04 3.22 2.97 3hx3A1 GLY 116 H -0.04 0.47 -0.18 -0.55 8.43 8.13 3hx3A1 GLY 116 HA2 0.01 -0.09 0.40 -0.51 4.01 3.82 3hx3A1 GLY 116 HA3 0.02 0.20 0.38 -0.51 4.01 4.10 3hx3A1 TYR 117 H 0.16 0.44 -0.12 -0.55 8.29 8.21 3hx3A1 TYR 117 HA -0.02 0.01 0.46 -0.75 4.56 4.25 3hx3A1 TYR 117 HB2 0.22 0.16 0.18 -0.04 3.06 3.58 3hx3A1 TYR 117 HB3 0.01 0.07 0.22 -0.04 2.98 3.23 3hx3A1 TYR 117 HD2 0.07 0.13 -0.07 -0.04 7.15 7.24 3hx3A1 TYR 117 HE2 0.20 -0.01 -0.06 -0.04 6.85 6.94 3hx3A1 VAL 118 H 0.11 0.59 -0.14 -0.55 8.24 8.26 3hx3A1 VAL 118 HA -0.03 0.05 0.42 -0.75 4.13 3.81 3hx3A1 VAL 118 HB 0.00 0.08 0.11 -0.04 2.12 2.27 3hx3A1 VAL 118 HG13 -0.01 -0.04 -0.25 -0.04 0.97 0.63 3hx3A1 VAL 118 HG23 0.10 0.03 -0.00 -0.04 0.95 1.04 3hx3A1 ASN 119 H 0.01 0.64 -0.15 -0.55 8.53 8.48 3hx3A1 ASN 119 HA -0.03 -0.06 0.37 -0.75 4.76 4.28 3hx3A1 ASN 119 HB2 -0.01 0.09 0.13 -0.04 2.88 3.05 3hx3A1 ASN 119 HB3 0.03 0.14 0.12 -0.04 2.79 3.05 3hx3A1 ASN 119 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 3hx3A1 ASN 119 HD22 0.03 0.08 -0.07 -0.04 7.74 7.74 3hx3A1 PHE 120 H 0.12 0.60 -0.30 -0.55 8.34 8.20 3hx3A1 PHE 120 HA 0.09 -0.02 0.39 -0.75 4.62 4.32 3hx3A1 PHE 120 HB2 -0.03 0.04 0.06 -0.04 3.15 3.19 3hx3A1 PHE 120 HB3 -0.15 0.20 0.08 -0.04 3.06 3.15 3hx3A1 PHE 120 HD2 0.12 0.02 -0.03 -0.04 7.28 7.34 3hx3A1 PHE 120 HE2 0.01 0.08 0.00 -0.04 7.38 7.43 3hx3A1 PHE 120 HZ -0.13 -0.02 -0.03 -0.04 7.32 7.11 3hx3A1 ARG 121 H -0.09 0.38 -0.34 -0.55 8.46 7.86 3hx3A1 ARG 121 HA -0.22 0.03 0.35 -0.75 4.34 3.74 3hx3A1 ARG 121 HB2 -0.27 0.14 0.14 -0.04 1.90 1.87 3hx3A1 ARG 121 HB3 -0.37 -0.07 -0.02 -0.04 1.80 1.30 3hx3A1 ARG 121 HG2 -1.75 -0.06 -0.03 -0.04 1.67 -0.21 3hx3A1 ARG 121 HG3 -0.76 -0.04 -0.08 -0.04 1.67 0.75 3hx3A1 ARG 121 HD2 -0.64 0.21 -0.04 -0.04 3.22 2.72 3hx3A1 ARG 121 HD3 -0.43 -0.04 -0.03 -0.04 3.22 2.68 3hx3A1 LEU 122 H -0.10 0.43 -0.22 -0.55 8.37 7.94 3hx3A1 LEU 122 HA -0.08 0.03 0.54 -0.75 4.35 4.09 3hx3A1 LEU 122 HB2 -0.08 0.13 0.14 -0.04 1.64 1.79 3hx3A1 LEU 122 HB3 -0.08 -0.09 -0.01 -0.04 1.64 1.43 3hx3A1 LEU 122 HG -0.06 0.18 -0.04 -0.04 1.64 1.68 3hx3A1 LEU 122 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.76 3hx3A1 LEU 122 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 3hx3A1 GLN 123 H -0.20 0.49 -0.17 -0.55 8.47 8.04 3hx3A1 GLN 123 HA -0.30 0.02 0.47 -0.75 4.36 3.80 3hx3A1 GLN 123 HB2 -0.52 0.11 0.12 -0.04 2.15 1.83 3hx3A1 GLN 123 HB3 -0.88 -0.08 0.05 -0.04 2.02 1.07 3hx3A1 GLN 123 HG2 -0.21 -0.07 -0.01 -0.04 2.40 2.07 3hx3A1 GLN 123 HG3 -0.16 0.16 0.03 -0.04 2.39 2.39 3hx3A1 GLN 123 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.83 3hx3A1 GLN 123 HE22 -0.10 -0.04 -0.02 -0.04 7.69 7.49 3hx3A1 TYR 124 H -0.21 0.37 -0.35 -0.55 8.29 7.55 3hx3A1 TYR 124 HA -0.13 0.10 0.88 -0.75 4.56 4.65 3hx3A1 TYR 124 HB2 -0.61 0.17 0.14 -0.04 3.06 2.73 3hx3A1 TYR 124 HB3 -0.26 -0.15 0.14 -0.04 2.98 2.66 3hx3A1 TYR 124 HD2 -0.66 0.04 0.04 -0.04 7.15 6.52 3hx3A1 TYR 124 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.74 3hx3A1 PRO 125 HA 0.17 0.19 0.37 -0.51 4.44 4.66 3hx3A1 PRO 125 HB2 0.03 -0.07 0.02 -0.04 2.28 2.22 3hx3A1 PRO 125 HB3 0.01 0.16 0.11 -0.04 2.02 2.26 3hx3A1 PRO 125 HG2 -0.00 -0.10 0.03 -0.04 2.03 1.91 3hx3A1 PRO 125 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 3hx3A1 PRO 125 HD2 -0.08 0.18 -0.19 -0.04 3.68 3.56 3hx3A1 PRO 125 HD3 -0.09 0.44 -0.43 -0.04 3.65 3.53 3hx3A1 GLU 126 H 0.03 0.18 -0.32 -0.55 8.60 7.95 3hx3A1 GLU 126 HA 0.02 0.03 0.40 -0.75 4.29 3.98 3hx3A1 GLU 126 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 3hx3A1 GLU 126 HB3 0.01 0.02 0.06 -0.04 1.99 2.05 3hx3A1 GLU 126 HG2 -0.01 0.07 -0.28 -0.04 2.34 2.08 3hx3A1 GLU 126 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 3hx3A1 LEU 127 H -0.04 0.54 -0.36 -0.55 8.37 7.96 3hx3A1 LEU 127 HA -0.18 0.04 0.55 -0.75 4.35 4.01 3hx3A1 LEU 127 HB2 -0.70 0.20 0.03 -0.04 1.64 1.14 3hx3A1 LEU 127 HB3 -0.65 -0.01 0.03 -0.04 1.64 0.97 3hx3A1 LEU 127 HG -0.12 -0.06 -0.00 -0.04 1.64 1.42 3hx3A1 LEU 127 HD13 -0.13 0.02 -0.04 -0.04 0.93 0.74 3hx3A1 LEU 127 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 3hx3A1 PHE 128 H 0.07 0.37 -0.26 -0.55 8.34 7.97 3hx3A1 PHE 128 HA 0.07 0.18 0.89 -0.75 4.62 5.00 3hx3A1 PHE 128 HB2 0.01 0.06 0.03 -0.04 3.15 3.21 3hx3A1 PHE 128 HB3 0.04 -0.01 0.03 -0.04 3.06 3.08 3hx3A1 PHE 128 HD2 0.03 0.05 -0.06 -0.04 7.28 7.26 3hx3A1 PHE 128 HE2 -0.01 0.03 -0.12 -0.04 7.38 7.24 3hx3A1 PHE 128 HZ 0.36 0.01 -0.11 -0.04 7.32 7.54 3hx3A1 ASP 129 H 0.10 0.44 0.17 -0.55 8.40 8.57 3hx3A1 ASP 129 HA 0.09 0.06 0.30 -0.75 4.63 4.32 3hx3A1 ASP 129 HB2 0.04 -0.04 0.13 -0.04 2.71 2.80 3hx3A1 ASP 129 HB3 0.04 -0.02 -0.05 -0.04 2.70 2.63 3hx3A1 SER 130 H 0.04 0.12 -0.18 -0.55 8.46 7.89 3hx3A1 SER 130 HA 0.04 0.26 0.84 -0.75 4.49 4.88 3hx3A1 SER 130 HB2 0.03 -0.02 0.13 -0.04 3.95 4.04 3hx3A1 SER 130 HB3 0.03 -0.00 -0.05 -0.04 3.93 3.86 3hx3A1 LEU 131 H 0.08 0.38 -0.48 -0.55 8.37 7.80 3hx3A1 LEU 131 HA 0.04 -0.04 0.29 -0.75 4.35 3.89 3hx3A1 LEU 131 HB2 0.10 0.10 0.03 -0.04 1.64 1.83 3hx3A1 LEU 131 HB3 0.13 0.02 0.05 -0.04 1.64 1.80 3hx3A1 LEU 131 HG 0.12 -0.10 -0.25 -0.04 1.64 1.37 3hx3A1 LEU 131 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 3hx3A1 LEU 131 HD23 0.25 0.02 -0.02 -0.04 0.89 1.10 3hx3A1 SER 132 H 0.02 0.13 0.17 -0.55 8.46 8.24 3hx3A1 SER 132 HA 0.04 0.30 0.94 -0.75 4.49 5.02 3hx3A1 SER 132 HB2 0.02 0.16 0.05 -0.04 3.95 4.13 3hx3A1 SER 132 HB3 0.00 -0.00 0.21 -0.04 3.93 4.10 3hx3A1 PRO 133 HA -0.06 0.11 0.37 -0.51 4.44 4.34 3hx3A1 PRO 133 HB2 0.14 -0.00 0.02 -0.04 2.28 2.40 3hx3A1 PRO 133 HB3 0.35 0.11 0.06 -0.04 2.02 2.50 3hx3A1 PRO 133 HG2 0.14 0.06 0.07 -0.04 2.03 2.27 3hx3A1 PRO 133 HG3 0.22 0.11 0.04 -0.04 2.03 2.36 3hx3A1 PRO 133 HD2 0.07 0.07 0.22 -0.04 3.68 3.99 3hx3A1 PRO 133 HD3 0.10 0.36 0.09 -0.04 3.65 4.15 3hx3A1 GLU 134 H -0.02 0.12 -0.26 -0.55 8.60 7.89 3hx3A1 GLU 134 HA -0.22 0.12 0.43 -0.75 4.29 3.86 3hx3A1 GLU 134 HB2 -0.05 0.05 0.07 -0.04 2.09 2.11 3hx3A1 GLU 134 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.93 3hx3A1 GLU 134 HG2 -0.08 0.00 -0.28 -0.04 2.34 1.95 3hx3A1 GLU 134 HG3 -0.10 0.01 0.01 -0.04 2.34 2.23 3hx3A1 ALA 135 H -0.06 0.15 -0.12 -0.55 8.40 7.83 3hx3A1 ALA 135 HA -0.06 0.05 0.49 -0.75 4.34 4.06 3hx3A1 ALA 135 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 3hx3A1 VAL 136 H -0.10 0.49 -0.10 -0.55 8.24 7.98 3hx3A1 VAL 136 HA -0.06 0.04 0.42 -0.75 4.13 3.78 3hx3A1 VAL 136 HB -0.33 0.09 0.07 -0.04 2.12 1.92 3hx3A1 VAL 136 HG13 -0.25 0.00 -0.11 -0.04 0.97 0.58 3hx3A1 VAL 136 HG23 -0.06 0.03 -0.09 -0.04 0.95 0.80 3hx3A1 ARG 137 H -0.34 0.46 -0.27 -0.55 8.46 7.76 3hx3A1 ARG 137 HA -0.31 0.04 0.41 -0.75 4.34 3.72 3hx3A1 ARG 137 HB2 -1.66 0.03 0.10 -0.04 1.90 0.34 3hx3A1 ARG 137 HB3 -0.51 0.18 0.21 -0.04 1.80 1.63 3hx3A1 ARG 137 HG2 -0.27 -0.02 -0.27 -0.04 1.67 1.07 3hx3A1 ARG 137 HG3 -0.34 -0.07 -0.04 -0.04 1.67 1.18 3hx3A1 ARG 137 HD2 -0.74 0.03 -0.02 -0.04 3.22 2.46 3hx3A1 ARG 137 HD3 -0.29 -0.03 -0.03 -0.04 3.22 2.83 3hx3A1 CYS 138 H -0.15 0.38 -0.19 -0.55 8.50 8.00 3hx3A1 CYS 138 HA -0.08 -0.02 0.39 -0.75 4.58 4.12 3hx3A1 CYS 138 HB2 -0.04 0.15 0.17 -0.04 2.97 3.21 3hx3A1 CYS 138 HB3 -0.03 -0.04 0.03 -0.04 2.97 2.89 3hx3A1 THR 139 H -0.02 0.44 -0.13 -0.55 8.28 8.02 3hx3A1 THR 139 HA 0.09 -0.03 0.45 -0.75 4.39 4.14 3hx3A1 THR 139 HB 0.03 0.15 0.16 -0.04 4.32 4.61 3hx3A1 THR 139 HG23 0.13 0.10 -0.11 -0.04 1.22 1.30 3hx3A1 ILE 140 H -0.00 0.50 -0.16 -0.55 8.25 8.04 3hx3A1 ILE 140 HA 0.03 0.17 0.36 -0.75 4.18 3.99 3hx3A1 ILE 140 HB 0.07 0.05 0.14 -0.04 1.89 2.11 3hx3A1 ILE 140 HG12 0.06 0.08 -0.06 -0.04 1.49 1.53 3hx3A1 ILE 140 HG13 0.05 0.05 0.06 -0.04 1.21 1.33 3hx3A1 ILE 140 HG23 0.10 0.01 -0.14 -0.04 0.93 0.86 3hx3A1 ILE 140 HD13 0.21 -0.03 -0.10 -0.04 0.88 0.92 3hx3A1 GLU 141 H -0.04 0.71 -0.05 -0.55 8.60 8.68 3hx3A1 GLU 141 HA -0.04 -0.05 0.19 -0.75 4.29 3.63 3hx3A1 GLU 141 HB2 -0.05 0.12 0.11 -0.04 2.09 2.22 3hx3A1 GLU 141 HB3 -0.05 -0.12 -0.02 -0.04 1.99 1.76 3hx3A1 GLU 141 HG2 -0.05 -0.07 -0.04 -0.04 2.34 2.14 3hx3A1 GLU 141 HG3 -0.09 0.38 0.00 -0.04 2.34 2.59 3hx3A1 ALA 142 H -0.04 0.50 -0.37 -0.55 8.40 7.94 3hx3A1 ALA 142 HA -0.11 -0.02 0.49 -0.75 4.34 3.95 3hx3A1 ALA 142 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 3hx3A1 GLY 143 H -0.09 0.44 -0.63 -0.55 8.43 7.60 3hx3A1 GLY 143 HA2 0.16 -0.01 0.17 -0.51 4.01 3.82 3hx3A1 GLY 143 HA3 -0.15 0.02 0.48 -0.51 4.01 3.85 3hx3A1 TYR 144 H -0.06 0.43 -0.02 -0.55 8.29 8.09 3hx3A1 TYR 144 HA 0.03 0.11 0.96 -0.75 4.56 4.90 3hx3A1 TYR 144 HB2 0.03 0.03 0.07 -0.04 3.06 3.15 3hx3A1 TYR 144 HB3 0.05 -0.06 -0.04 -0.04 2.98 2.90 3hx3A1 TYR 144 HD2 -0.07 -0.00 -0.10 -0.04 7.15 6.94 3hx3A1 TYR 144 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.74 3hx3A1 PRO 145 HA 0.12 0.07 0.52 -0.51 4.44 4.64 3hx3A1 PRO 145 HB2 -0.31 0.30 0.15 -0.04 2.28 2.38 3hx3A1 PRO 145 HB3 -0.56 -0.12 0.11 -0.04 2.02 1.40 3hx3A1 PRO 145 HG2 -0.41 0.06 -0.19 -0.04 2.03 1.45 3hx3A1 PRO 145 HG3 -1.56 -0.04 -0.02 -0.04 2.03 0.37 3hx3A1 PRO 145 HD2 -0.16 0.05 0.22 -0.04 3.68 3.74 3hx3A1 PRO 145 HD3 -0.34 0.08 0.06 -0.04 3.65 3.41 3hx3A1 GLY 146 H -0.17 0.74 0.33 -0.55 8.43 8.78 3hx3A1 GLY 146 HA2 -0.06 0.09 0.79 -0.51 4.01 4.33 3hx3A1 GLY 146 HA3 -0.81 -0.11 0.31 -0.51 4.01 2.89 3hx3A1 VAL 147 H 0.05 0.12 0.14 -0.55 8.24 8.00 3hx3A1 VAL 147 HA -0.08 0.36 0.86 -0.75 4.13 4.51 3hx3A1 VAL 147 HB 0.03 -0.12 0.01 -0.04 2.12 2.00 3hx3A1 VAL 147 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.89 3hx3A1 VAL 147 HG23 -0.05 0.01 -0.33 -0.04 0.95 0.54 3hx3A1 LEU 148 H -0.04 0.65 0.24 -0.55 8.37 8.67 3hx3A1 LEU 148 HA 0.04 0.01 0.67 -0.75 4.35 4.31 3hx3A1 LEU 148 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 3hx3A1 LEU 148 HB3 -0.00 -0.08 0.14 -0.04 1.64 1.65 3hx3A1 LEU 148 HG -0.10 0.06 0.00 -0.04 1.64 1.55 3hx3A1 LEU 148 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.79 3hx3A1 LEU 148 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 3hx3A1 SER 149 H 0.03 0.09 0.20 -0.55 8.46 8.23 3hx3A1 SER 149 HA 0.01 0.14 0.56 -0.75 4.49 4.45 3hx3A1 SER 149 HB2 0.01 -0.00 0.07 -0.04 3.95 3.98 3hx3A1 SER 149 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 3hx3A1 SER 150 H 0.00 0.05 -0.04 -0.55 8.46 7.92 3hx3A1 SER 150 HA -0.00 0.16 0.89 -0.75 4.49 4.78 3hx3A1 SER 150 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 3hx3A1 SER 150 HB3 -0.01 0.12 0.04 -0.04 3.93 4.03 3hx3A1 ARG 151 H -0.00 0.07 0.10 -0.55 8.46 8.07 3hx3A1 ARG 151 HA 0.01 0.23 0.62 -0.75 4.34 4.45 3hx3A1 ARG 151 HB2 0.00 -0.06 -0.02 -0.04 1.90 1.78 3hx3A1 ARG 151 HB3 0.02 -0.04 -0.26 -0.04 1.80 1.48 3hx3A1 ARG 151 HG2 0.01 0.06 -0.27 -0.04 1.67 1.43 3hx3A1 ARG 151 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.52 3hx3A1 ARG 151 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.07 3hx3A1 ARG 151 HD3 0.02 0.29 -0.10 -0.04 3.22 3.39 3hx3A1 ASP 152 H 0.03 0.42 0.13 -0.55 8.40 8.44 3hx3A1 ASP 152 HA -0.02 0.13 0.64 -0.75 4.63 4.63 3hx3A1 ASP 152 HB2 0.02 0.01 0.24 -0.04 2.71 2.94 3hx3A1 ASP 152 HB3 0.02 0.06 0.05 -0.04 2.70 2.79 3hx3A1 LYS 153 H -0.08 0.28 0.19 -0.55 8.42 8.25 3hx3A1 LYS 153 HA -0.11 0.11 0.34 -0.75 4.32 3.90 3hx3A1 LYS 153 HB2 -0.23 0.00 0.12 -0.04 1.87 1.72 3hx3A1 LYS 153 HB3 -0.17 -0.03 0.12 -0.04 1.79 1.66 3hx3A1 LYS 153 HG2 -0.33 0.12 0.15 -0.04 1.46 1.35 3hx3A1 LYS 153 HG3 -0.95 0.01 -0.16 -0.04 1.46 0.32 3hx3A1 LYS 153 HD2 -0.28 -0.08 0.02 -0.04 1.69 1.30 3hx3A1 LYS 153 HD3 -0.21 0.04 0.02 -0.04 1.68 1.49 3hx3A1 LYS 153 HE2 -0.20 0.06 0.14 -0.04 2.99 2.95 3hx3A1 LYS 153 HE3 -0.59 -0.07 0.00 -0.04 2.99 2.28 3hx3A1 TYR 154 H 0.07 0.00 -0.35 -0.55 8.29 7.46 3hx3A1 TYR 154 HA -0.02 0.18 0.67 -0.75 4.56 4.64 3hx3A1 TYR 154 HB2 -0.02 -0.07 -0.05 -0.04 3.06 2.88 3hx3A1 TYR 154 HB3 -0.02 0.13 0.09 -0.04 2.98 3.14 3hx3A1 TYR 154 HD2 -0.03 -0.02 -0.00 -0.04 7.15 7.06 3hx3A1 TYR 154 HE2 -0.04 0.01 -0.00 -0.04 6.85 6.77 3hx3A1 GLY 155 H 0.04 0.43 -0.45 -0.55 8.43 7.90 3hx3A1 GLY 155 HA2 0.03 0.01 0.20 -0.51 4.01 3.74 3hx3A1 GLY 155 HA3 0.04 0.09 0.44 -0.51 4.01 4.07 3hx3A1 ARG 156 H 0.10 -0.16 -0.33 -0.55 8.46 7.52 3hx3A1 ARG 156 HA 0.07 0.34 0.38 -0.75 4.34 4.38 3hx3A1 ARG 156 HB2 0.08 -0.24 -0.14 -0.04 1.90 1.56 3hx3A1 ARG 156 HB3 0.06 0.10 -0.20 -0.04 1.80 1.72 3hx3A1 ARG 156 HG2 0.03 0.45 -0.35 -0.04 1.67 1.77 3hx3A1 ARG 156 HG3 0.11 -0.18 -0.31 -0.04 1.67 1.25 3hx3A1 ARG 156 HD2 -0.12 0.10 -0.25 -0.04 3.22 2.90 3hx3A1 ARG 156 HD3 -0.17 0.05 -0.11 -0.04 3.22 2.96 3hx3A1 VAL 157 H 0.09 0.55 0.32 -0.55 8.24 8.65 3hx3A1 VAL 157 HA 0.03 0.07 0.72 -0.75 4.13 4.20 3hx3A1 VAL 157 HB 0.08 0.02 0.11 -0.04 2.12 2.30 3hx3A1 VAL 157 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 3hx3A1 VAL 157 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 3hx3A1 VAL 158 H 0.02 0.25 0.11 -0.55 8.24 8.06 3hx3A1 VAL 158 HA 0.09 0.24 0.77 -0.75 4.13 4.47 3hx3A1 VAL 158 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 3hx3A1 VAL 158 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 3hx3A1 VAL 158 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 3hx3A1 LEU 160 HA -0.16 -0.04 0.38 -0.75 4.35 3.78 3hx3A1 LEU 160 HB2 -0.53 -0.13 0.04 -0.04 1.64 0.98 3hx3A1 LEU 160 HB3 -0.86 -0.04 -0.07 -0.04 1.64 0.63 3hx3A1 LEU 160 HG -0.37 0.12 -0.63 -0.04 1.64 0.72 3hx3A1 LEU 160 HD13 -0.72 -0.03 -0.14 -0.04 0.93 -0.00 3hx3A1 LEU 160 HD23 -0.76 -0.02 -0.13 -0.04 0.89 -0.05 3hx3A1 PHE 161 H 0.28 0.57 0.33 -0.55 8.34 8.97 3hx3A1 PHE 161 HA 0.12 0.15 0.61 -0.75 4.62 4.75 3hx3A1 PHE 161 HB2 0.05 0.14 -0.01 -0.04 3.15 3.29 3hx3A1 PHE 161 HB3 0.10 -0.08 0.11 -0.04 3.06 3.15 3hx3A1 PHE 161 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.18 3hx3A1 PHE 161 HE2 -0.62 -0.04 -0.11 -0.04 7.38 6.57 3hx3A1 PHE 161 HZ -1.49 -0.04 -0.10 -0.04 7.32 5.64 3hx3A1 ASN 162 H -0.24 0.34 0.10 -0.55 8.53 8.17 3hx3A1 ASN 162 HA -0.11 0.11 1.09 -0.75 4.76 5.09 3hx3A1 ASN 162 HB2 -0.36 0.01 0.05 -0.04 2.88 2.54 3hx3A1 ASN 162 HB3 -0.11 0.09 0.19 -0.04 2.79 2.92 3hx3A1 ASN 162 HD21 -0.26 -0.05 0.09 -0.04 7.03 6.78 3hx3A1 ASN 162 HD22 -0.55 0.01 0.06 -0.04 7.74 7.23 3hx3A1 ILE 163 H -0.09 0.48 0.20 -0.55 8.25 8.28 3hx3A1 ILE 163 HA -0.29 0.15 0.31 -0.75 4.18 3.60 3hx3A1 ILE 163 HB -0.09 0.05 0.00 -0.04 1.89 1.82 3hx3A1 ILE 163 HG12 0.29 -0.06 0.01 -0.04 1.49 1.68 3hx3A1 ILE 163 HG13 0.46 0.04 0.05 -0.04 1.21 1.72 3hx3A1 ILE 163 HG23 -0.24 0.04 -0.16 -0.04 0.93 0.53 3hx3A1 ILE 163 HD13 -0.10 0.00 -0.05 -0.04 0.88 0.70 3hx3A1 GLU 164 H -0.05 0.03 -0.26 -0.55 8.60 7.78 3hx3A1 GLU 164 HA 0.05 0.06 0.36 -0.75 4.29 4.00 3hx3A1 GLU 164 HB2 -0.02 -0.13 0.09 -0.04 2.09 2.00 3hx3A1 GLU 164 HB3 -0.02 0.06 0.06 -0.04 1.99 2.06 3hx3A1 GLU 164 HG2 0.02 0.07 -0.22 -0.04 2.34 2.16 3hx3A1 GLU 164 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 3hx3A1 ASN 165 H 0.06 0.12 0.23 -0.55 8.53 8.40 3hx3A1 ASN 165 HA 0.05 -0.03 0.33 -0.75 4.76 4.35 3hx3A1 ASN 165 HB2 0.08 0.30 -0.02 -0.04 2.88 3.19 3hx3A1 ASN 165 HB3 0.06 -0.04 0.17 -0.04 2.79 2.93 3hx3A1 ASN 165 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 3hx3A1 ASN 165 HD22 0.03 0.09 -0.15 -0.04 7.74 7.66 3hx3A1 TRP 166 H 0.23 0.57 -0.45 -0.55 7.97 7.77 3hx3A1 TRP 166 HA -0.01 0.08 0.59 -0.75 4.62 4.52 3hx3A1 TRP 166 HB2 -0.26 0.09 0.04 -0.04 3.23 3.05 3hx3A1 TRP 166 HB3 -0.04 -0.00 0.14 -0.04 3.23 3.29 3hx3A1 TRP 166 HD1 -0.33 0.00 -0.04 -0.04 7.22 6.81 3hx3A1 TRP 166 HE1 -0.11 0.53 -0.08 -0.04 10.20 10.50 3hx3A1 TRP 166 HE3 0.06 -0.00 -0.03 -0.04 7.59 7.58 3hx3A1 TRP 166 HZ2 -0.06 -0.07 -0.10 -0.04 7.44 7.18 3hx3A1 TRP 166 HZ3 0.06 0.00 -0.05 -0.04 7.13 7.09 3hx3A1 TRP 166 HH2 0.05 -0.05 -0.02 -0.04 7.19 7.12 3hx3A1 GLN 167 H 0.03 0.24 0.14 -0.55 8.47 8.34 3hx3A1 GLN 167 HA -0.39 0.13 0.91 -0.75 4.36 4.25 3hx3A1 GLN 167 HB2 -0.04 0.03 0.21 -0.04 2.15 2.30 3hx3A1 GLN 167 HB3 -0.12 -0.10 0.06 -0.04 2.02 1.81 3hx3A1 GLN 167 HG2 -0.09 -0.02 -0.09 -0.04 2.40 2.17 3hx3A1 GLN 167 HG3 -0.01 0.29 -0.19 -0.04 2.39 2.44 3hx3A1 GLN 167 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 3hx3A1 GLN 167 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 3hx3A1 SER 168 H -0.81 0.23 0.06 -0.55 8.46 7.39 3hx3A1 SER 168 HA -0.56 0.36 0.19 -0.75 4.49 3.73 3hx3A1 SER 168 HB2 -0.27 -0.06 0.04 -0.04 3.95 3.63 3hx3A1 SER 168 HB3 -1.51 0.05 0.04 -0.04 3.93 2.47 3hx3A1 GLN 169 H -0.21 0.03 -0.31 -0.55 8.47 7.43 3hx3A1 GLN 169 HA -0.04 0.13 0.54 -0.75 4.36 4.23 3hx3A1 GLN 169 HB2 -0.04 0.04 0.06 -0.04 2.15 2.17 3hx3A1 GLN 169 HB3 -0.09 -0.03 0.03 -0.04 2.02 1.90 3hx3A1 GLN 169 HG2 -0.04 0.08 -0.31 -0.04 2.40 2.08 3hx3A1 GLN 169 HG3 -0.06 0.01 -0.06 -0.04 2.39 2.25 3hx3A1 GLN 169 HE21 -0.09 0.00 -0.01 -0.04 6.97 6.82 3hx3A1 GLN 169 HE22 -0.05 0.06 -0.07 -0.04 7.69 7.59 3hx3A1 GLU 170 H -0.07 0.24 -0.33 -0.55 8.60 7.90 3hx3A1 GLU 170 HA 0.02 0.15 0.76 -0.75 4.29 4.47 3hx3A1 GLU 170 HB2 0.03 0.08 0.14 -0.04 2.09 2.30 3hx3A1 GLU 170 HB3 0.06 0.01 0.01 -0.04 1.99 2.03 3hx3A1 GLU 170 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 3hx3A1 GLU 170 HG3 -0.02 -0.11 -0.07 -0.04 2.34 2.09 3hx3A1 ILE 171 H 0.10 0.54 0.07 -0.55 8.25 8.41 3hx3A1 ILE 171 HA 0.16 0.11 0.76 -0.75 4.18 4.46 3hx3A1 ILE 171 HB 0.42 -0.04 0.08 -0.04 1.89 2.32 3hx3A1 ILE 171 HG12 0.18 0.06 -0.05 -0.04 1.49 1.63 3hx3A1 ILE 171 HG13 0.20 -0.12 -0.43 -0.04 1.21 0.82 3hx3A1 ILE 171 HG23 0.26 0.02 -0.13 -0.04 0.93 1.04 3hx3A1 ILE 171 HD13 0.40 0.01 -0.02 -0.04 0.88 1.23 3hx3A1 THR 172 H 0.16 0.10 0.01 -0.55 8.28 8.01 3hx3A1 THR 172 HA 0.26 0.31 0.41 -0.75 4.39 4.61 3hx3A1 THR 172 HB 0.16 -0.06 0.14 -0.04 4.32 4.52 3hx3A1 THR 172 HG23 0.08 0.07 -0.01 -0.04 1.22 1.32 3hx3A1 PHE 173 H 0.46 0.18 0.18 -0.55 8.34 8.62 3hx3A1 PHE 173 HA 0.09 0.14 0.46 -0.75 4.62 4.56 3hx3A1 PHE 173 HB2 0.27 0.00 0.17 -0.04 3.15 3.55 3hx3A1 PHE 173 HB3 0.09 -0.02 0.06 -0.04 3.06 3.15 3hx3A1 PHE 173 HD2 0.12 -0.06 -0.06 -0.04 7.28 7.24 3hx3A1 PHE 173 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.26 3hx3A1 PHE 173 HZ -0.09 0.08 -0.12 -0.04 7.32 7.15 3hx3A1 ASP 174 H 0.22 0.07 -0.13 -0.55 8.40 8.02 3hx3A1 ASP 174 HA 0.11 0.13 0.39 -0.75 4.63 4.51 3hx3A1 ASP 174 HB2 0.08 -0.07 0.03 -0.04 2.71 2.72 3hx3A1 ASP 174 HB3 0.03 0.10 -0.12 -0.04 2.70 2.67 3hx3A1 GLU 175 H 0.13 0.02 -0.35 -0.55 8.60 7.86 3hx3A1 GLU 175 HA 0.06 0.07 0.40 -0.75 4.29 4.07 3hx3A1 GLU 175 HB2 0.12 0.06 0.07 -0.04 2.09 2.30 3hx3A1 GLU 175 HB3 0.09 0.06 -0.01 -0.04 1.99 2.08 3hx3A1 GLU 175 HG2 0.05 0.04 0.01 -0.04 2.34 2.39 3hx3A1 GLU 175 HG3 0.07 -0.08 0.00 -0.04 2.34 2.29 3hx3A1 ILE 176 H 0.09 0.38 -0.32 -0.55 8.25 7.85 3hx3A1 ILE 176 HA 0.05 0.15 0.39 -0.75 4.18 4.01 3hx3A1 ILE 176 HB -0.21 0.07 0.10 -0.04 1.89 1.81 3hx3A1 ILE 176 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.34 3hx3A1 ILE 176 HG13 -0.01 0.07 -0.14 -0.04 1.21 1.09 3hx3A1 ILE 176 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.51 3hx3A1 ILE 176 HD13 -0.85 -0.03 -0.13 -0.04 0.88 -0.17 3hx3A1 LEU 177 H 0.15 0.48 -0.08 -0.55 8.37 8.37 3hx3A1 LEU 177 HA 0.27 0.05 0.46 -0.75 4.35 4.38 3hx3A1 LEU 177 HB2 0.10 0.02 0.12 -0.04 1.64 1.84 3hx3A1 LEU 177 HB3 0.12 0.02 0.00 -0.04 1.64 1.74 3hx3A1 LEU 177 HG 0.37 0.07 0.01 -0.04 1.64 2.05 3hx3A1 LEU 177 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 3hx3A1 LEU 177 HD23 0.08 0.01 -0.09 -0.04 0.89 0.84 3hx3A1 GLN 178 H 0.07 0.52 -0.21 -0.55 8.47 8.30 3hx3A1 GLN 178 HA -0.01 0.07 0.50 -0.75 4.36 4.17 3hx3A1 GLN 178 HB2 0.03 0.10 0.16 -0.04 2.15 2.40 3hx3A1 GLN 178 HB3 0.02 -0.08 -0.00 -0.04 2.02 1.92 3hx3A1 GLN 178 HG2 -0.14 0.24 0.14 -0.04 2.40 2.60 3hx3A1 GLN 178 HG3 -0.05 0.10 0.07 -0.04 2.39 2.47 3hx3A1 GLN 178 HE21 -0.01 -0.09 -0.12 -0.04 6.97 6.70 3hx3A1 GLN 178 HE22 -0.08 0.26 -0.10 -0.04 7.69 7.73 3hx3A1 ALA 179 H 0.08 0.42 -0.26 -0.55 8.40 8.10 3hx3A1 ALA 179 HA 0.10 -0.05 0.47 -0.75 4.34 4.12 3hx3A1 ALA 179 HB3 0.02 0.04 0.17 -0.04 1.41 1.60 3hx3A1 TYR 180 H 0.16 0.58 -0.04 -0.55 8.29 8.44 3hx3A1 TYR 180 HA -0.04 0.03 0.43 -0.75 4.56 4.23 3hx3A1 TYR 180 HB2 0.02 0.08 0.16 -0.04 3.06 3.29 3hx3A1 TYR 180 HB3 -0.04 -0.01 -0.13 -0.04 2.98 2.76 3hx3A1 TYR 180 HD2 -0.10 0.02 -0.12 -0.04 7.15 6.90 3hx3A1 TYR 180 HE2 -0.11 -0.04 -0.09 -0.04 6.85 6.57 3hx3A1 CYS 181 H 0.22 0.56 -0.26 -0.55 8.50 8.48 3hx3A1 CYS 181 HA 0.24 0.01 0.32 -0.75 4.58 4.40 3hx3A1 CYS 181 HB2 0.22 0.11 0.13 -0.04 2.97 3.39 3hx3A1 CYS 181 HB3 0.44 -0.05 -0.04 -0.04 2.97 3.28 3hx3A1 PHE 182 H 0.27 0.54 -0.18 -0.55 8.34 8.43 3hx3A1 PHE 182 HA 0.07 -0.00 0.39 -0.75 4.62 4.32 3hx3A1 PHE 182 HB2 0.08 0.03 0.09 -0.04 3.15 3.31 3hx3A1 PHE 182 HB3 0.05 0.10 0.14 -0.04 3.06 3.31 3hx3A1 PHE 182 HD2 0.01 0.03 -0.17 -0.04 7.28 7.12 3hx3A1 PHE 182 HE2 -0.42 -0.02 -0.09 -0.04 7.38 6.82 3hx3A1 PHE 182 HZ -0.59 0.01 -0.07 -0.04 7.32 6.64 3hx3A1 ILE 183 H 0.14 0.68 -0.13 -0.55 8.25 8.38 3hx3A1 ILE 183 HA -0.06 -0.01 0.42 -0.75 4.18 3.78 3hx3A1 ILE 183 HB -0.07 0.14 0.11 -0.04 1.89 2.02 3hx3A1 ILE 183 HG12 0.07 -0.09 -0.07 -0.04 1.49 1.36 3hx3A1 ILE 183 HG13 0.16 0.04 0.01 -0.04 1.21 1.37 3hx3A1 ILE 183 HG23 -0.11 -0.02 -0.21 -0.04 0.93 0.54 3hx3A1 ILE 183 HD13 -0.05 -0.01 -0.19 -0.04 0.88 0.58 3hx3A1 LEU 184 H -0.16 0.73 -0.10 -0.55 8.37 8.29 3hx3A1 LEU 184 HA -0.39 -0.03 0.31 -0.75 4.35 3.50 3hx3A1 LEU 184 HB2 -0.55 0.10 0.08 -0.04 1.64 1.23 3hx3A1 LEU 184 HB3 -0.91 -0.04 -0.07 -0.04 1.64 0.59 3hx3A1 LEU 184 HG -0.49 0.04 0.00 -0.04 1.64 1.15 3hx3A1 LEU 184 HD13 -0.96 -0.01 -0.15 -0.04 0.93 -0.23 3hx3A1 LEU 184 HD23 -1.13 -0.02 -0.09 -0.04 0.89 -0.39 3hx3A1 GLU 185 H -0.11 0.57 -0.30 -0.55 8.60 8.21 3hx3A1 GLU 185 HA -0.06 0.01 0.36 -0.75 4.29 3.84 3hx3A1 GLU 185 HB2 -0.15 0.18 0.13 -0.04 2.09 2.21 3hx3A1 GLU 185 HB3 -0.08 -0.09 -0.05 -0.04 1.99 1.72 3hx3A1 GLU 185 HG2 0.22 0.18 0.04 -0.04 2.34 2.74 3hx3A1 GLU 185 HG3 0.15 -0.07 -0.02 -0.04 2.34 2.36 3hx3A1 LYS 186 H -0.27 0.40 -0.25 -0.55 8.42 7.74 3hx3A1 LYS 186 HA -0.20 0.01 0.52 -0.75 4.32 3.90 3hx3A1 LYS 186 HB2 -0.23 0.14 0.17 -0.04 1.87 1.90 3hx3A1 LYS 186 HB3 -0.19 -0.06 0.01 -0.04 1.79 1.51 3hx3A1 LYS 186 HG2 -0.59 0.09 0.06 -0.04 1.46 0.98 3hx3A1 LYS 186 HG3 -0.45 -0.02 0.01 -0.04 1.46 0.97 3hx3A1 LYS 186 HD2 -0.21 -0.00 0.05 -0.04 1.69 1.49 3hx3A1 LYS 186 HD3 -0.25 -0.05 -0.01 -0.04 1.68 1.34 3hx3A1 LYS 186 HE2 -0.37 0.08 0.00 -0.04 2.99 2.66 3hx3A1 LYS 186 HE3 -0.19 -0.04 0.02 -0.04 2.99 2.74 3hx3A1 LEU 187 H -0.21 0.71 -0.00 -0.55 8.37 8.32 3hx3A1 LEU 187 HA -0.14 -0.03 0.35 -0.75 4.35 3.78 3hx3A1 LEU 187 HB2 -0.26 0.09 0.07 -0.04 1.64 1.50 3hx3A1 LEU 187 HB3 -0.17 -0.07 -0.01 -0.04 1.64 1.34 3hx3A1 LEU 187 HG -0.16 0.19 -0.05 -0.04 1.64 1.59 3hx3A1 LEU 187 HD13 -0.18 -0.02 -0.14 -0.04 0.93 0.55 3hx3A1 LEU 187 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 3hx3A1 LEU 188 H -0.28 0.55 -0.41 -0.55 8.37 7.69 3hx3A1 LEU 188 HA -0.36 0.05 0.36 -0.75 4.35 3.65 3hx3A1 LEU 188 HB2 -0.41 0.12 0.03 -0.04 1.64 1.34 3hx3A1 LEU 188 HB3 -0.66 -0.08 0.06 -0.04 1.64 0.93 3hx3A1 LEU 188 HG -0.56 0.03 -0.06 -0.04 1.64 1.01 3hx3A1 LEU 188 HD13 -0.86 -0.02 -0.13 -0.04 0.93 -0.11 3hx3A1 LEU 188 HD23 -1.26 -0.02 -0.15 -0.04 0.89 -0.58 3hx3A1 GLU 189 H -0.17 0.46 -0.53 -0.55 8.60 7.81 3hx3A1 GLU 189 HA -0.11 0.01 0.55 -0.75 4.29 3.99 3hx3A1 GLU 189 HB2 -0.10 0.18 0.08 -0.04 2.09 2.21 3hx3A1 GLU 189 HB3 -0.07 -0.15 0.06 -0.04 1.99 1.79 3hx3A1 GLU 189 HG2 -0.07 -0.13 0.04 -0.04 2.34 2.14 3hx3A1 GLU 189 HG3 -0.12 0.23 0.12 -0.04 2.34 2.53 3hx3A1 ASN 190 H -0.13 0.47 -0.29 -0.55 8.53 8.03 3hx3A1 ASN 190 HA -0.05 0.02 0.60 -0.75 4.76 4.58 3hx3A1 ASN 190 HB2 -0.06 0.06 0.10 -0.04 2.88 2.93 3hx3A1 ASN 190 HB3 -0.08 0.23 0.22 -0.04 2.79 3.11 3hx3A1 ASN 190 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 3hx3A1 ASN 190 HD22 -0.03 0.07 0.05 -0.04 7.74 7.79 3hx3A1 GLU 191 H -0.02 0.12 0.19 -0.55 8.60 8.34 3hx3A1 GLU 191 HA -0.03 0.20 0.29 -0.75 4.29 4.00 3hx3A1 GLU 191 HB2 0.00 -0.05 0.13 -0.04 2.09 2.14 3hx3A1 GLU 191 HB3 0.02 0.02 0.03 -0.04 1.99 2.01 3hx3A1 GLU 191 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.34 3hx3A1 GLU 191 HG3 -0.01 0.07 0.07 -0.04 2.34 2.43 3hx3A1 GLU 192 H -0.01 0.05 -0.06 -0.55 8.60 8.04 3hx3A1 GLU 192 HA 0.02 0.11 0.56 -0.75 4.29 4.23 3hx3A1 GLU 192 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 3hx3A1 GLU 192 HB3 0.02 0.13 -0.02 -0.04 1.99 2.08 3hx3A1 GLU 192 HG2 0.02 0.04 0.06 -0.04 2.34 2.41 3hx3A1 GLU 192 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 3hx3A1 THR 193 H -0.02 0.05 -0.22 -0.55 8.28 7.54 3hx3A1 THR 193 HA 0.03 0.10 0.53 -0.75 4.39 4.29 3hx3A1 THR 193 HB -0.10 0.21 0.08 -0.04 4.32 4.47 3hx3A1 THR 193 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.04 3hx3A1 GLN 194 H -0.04 0.31 -0.29 -0.55 8.47 7.90 3hx3A1 GLN 194 HA -0.08 0.04 0.35 -0.75 4.36 3.91 3hx3A1 GLN 194 HB2 0.02 0.10 0.08 -0.04 2.15 2.30 3hx3A1 GLN 194 HB3 0.10 -0.03 0.05 -0.04 2.02 2.10 3hx3A1 GLN 194 HG2 -0.24 -0.03 0.07 -0.04 2.40 2.17 3hx3A1 GLN 194 HG3 -0.16 0.23 -0.03 -0.04 2.39 2.40 3hx3A1 GLN 194 HE21 -0.07 -0.17 -0.12 -0.04 6.97 6.58 3hx3A1 GLN 194 HE22 -0.14 0.56 -0.06 -0.04 7.69 8.01 3hx3A1 ILE 195 H 0.09 0.17 -0.63 -0.55 8.25 7.33 3hx3A1 ILE 195 HA 0.12 0.20 0.85 -0.75 4.18 4.59 3hx3A1 ILE 195 HB 0.06 0.03 0.15 -0.04 1.89 2.09 3hx3A1 ILE 195 HG12 0.06 0.17 0.01 -0.04 1.49 1.68 3hx3A1 ILE 195 HG13 0.05 -0.12 -0.00 -0.04 1.21 1.10 3hx3A1 ILE 195 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.86 3hx3A1 ILE 195 HD13 0.06 0.00 -0.25 -0.04 0.88 0.65 3hx3A1 ASN 196 H 0.08 0.54 0.24 -0.55 8.53 8.85 3hx3A1 ASN 196 HA 0.06 0.03 0.40 -0.75 4.76 4.49 3hx3A1 ASN 196 HB2 0.06 0.01 0.01 -0.04 2.88 2.92 3hx3A1 ASN 196 HB3 0.07 -0.06 -0.28 -0.04 2.79 2.47 3hx3A1 ASN 196 HD21 0.03 -0.17 0.04 -0.04 7.03 6.89 3hx3A1 ASN 196 HD22 0.04 0.29 0.07 -0.04 7.74 8.10 3hx3A1 GLY 197 H 0.17 0.37 -0.02 -0.55 8.43 8.41 3hx3A1 GLY 197 HA2 0.37 -0.00 0.33 -0.51 4.01 4.19 3hx3A1 GLY 197 HA3 0.18 0.29 0.59 -0.51 4.01 4.57 3hx3A1 PHE 198 H -0.06 0.75 0.41 -0.55 8.34 8.89 3hx3A1 PHE 198 HA 0.02 0.12 1.00 -0.75 4.62 5.00 3hx3A1 PHE 198 HB2 0.03 0.08 0.11 -0.04 3.15 3.32 3hx3A1 PHE 198 HB3 0.00 -0.07 -0.17 -0.04 3.06 2.79 3hx3A1 PHE 198 HD2 0.12 0.06 -0.22 -0.04 7.28 7.20 3hx3A1 PHE 198 HE2 0.19 -0.02 -0.16 -0.04 7.38 7.35 3hx3A1 PHE 198 HZ 0.12 0.00 -0.08 -0.04 7.32 7.32 3hx3A1 CYS 199 H 0.17 0.54 0.38 -0.55 8.50 9.05 3hx3A1 CYS 199 HA -0.15 0.15 0.84 -0.75 4.58 4.67 3hx3A1 CYS 199 HB2 0.04 0.08 0.15 -0.04 2.97 3.20 3hx3A1 CYS 199 HB3 -0.07 0.01 0.02 -0.04 2.97 2.89 3hx3A1 ILE 200 H 0.16 0.60 0.42 -0.55 8.25 8.89 3hx3A1 ILE 200 HA 0.19 0.22 1.01 -0.75 4.18 4.84 3hx3A1 ILE 200 HB 0.17 -0.05 0.14 -0.04 1.89 2.12 3hx3A1 ILE 200 HG12 0.44 0.11 -0.09 -0.04 1.49 1.91 3hx3A1 ILE 200 HG13 0.50 -0.04 -0.37 -0.04 1.21 1.25 3hx3A1 ILE 200 HG23 0.13 -0.01 -0.20 -0.04 0.93 0.82 3hx3A1 ILE 200 HD13 0.09 0.00 -0.09 -0.04 0.88 0.84 3hx3A1 ILE 201 H 0.07 0.29 0.19 -0.55 8.25 8.25 3hx3A1 ILE 201 HA 0.15 0.19 1.06 -0.75 4.18 4.84 3hx3A1 ILE 201 HB -0.07 -0.04 0.14 -0.04 1.89 1.88 3hx3A1 ILE 201 HG12 0.06 -0.00 -0.12 -0.04 1.49 1.39 3hx3A1 ILE 201 HG13 0.10 0.02 -0.08 -0.04 1.21 1.21 3hx3A1 ILE 201 HG23 0.29 -0.00 -0.10 -0.04 0.93 1.07 3hx3A1 ILE 201 HD13 0.32 0.04 -0.24 -0.04 0.88 0.95 3hx3A1 GLU 202 H -0.08 0.85 0.35 -0.55 8.60 9.17 3hx3A1 GLU 202 HA 0.28 0.30 1.06 -0.75 4.29 5.17 3hx3A1 GLU 202 HB2 -0.74 -0.08 0.20 -0.04 2.09 1.43 3hx3A1 GLU 202 HB3 0.11 -0.03 -0.01 -0.04 1.99 2.01 3hx3A1 GLU 202 HG2 -0.25 -0.05 -0.33 -0.04 2.34 1.66 3hx3A1 GLU 202 HG3 -1.05 0.01 -0.12 -0.04 2.34 1.14 3hx3A1 ASN 203 H 0.33 0.65 0.37 -0.55 8.53 9.33 3hx3A1 ASN 203 HA 0.12 0.11 1.01 -0.75 4.76 5.25 3hx3A1 ASN 203 HB2 -0.21 0.09 0.15 -0.04 2.88 2.86 3hx3A1 ASN 203 HB3 -0.25 -0.07 0.35 -0.04 2.79 2.77 3hx3A1 ASN 203 HD21 -0.06 -0.07 0.00 -0.04 7.03 6.86 3hx3A1 ASN 203 HD22 -0.43 0.47 0.23 -0.04 7.74 7.97 3hx3A1 PHE 204 H 0.28 0.73 0.28 -0.55 8.34 9.07 3hx3A1 PHE 204 HA 0.11 0.08 0.79 -0.75 4.62 4.84 3hx3A1 PHE 204 HB2 -0.03 0.07 0.03 -0.04 3.15 3.18 3hx3A1 PHE 204 HB3 0.03 -0.04 0.16 -0.04 3.06 3.17 3hx3A1 PHE 204 HD2 -0.10 -0.07 -0.34 -0.04 7.28 6.72 3hx3A1 PHE 204 HE2 -0.23 0.03 -0.08 -0.04 7.38 7.06 3hx3A1 PHE 204 HZ 0.06 0.06 -0.07 -0.04 7.32 7.33 3hx3A1 LYS 205 H 0.15 0.08 -0.21 -0.55 8.42 7.88 3hx3A1 LYS 205 HA 0.11 0.31 0.52 -0.75 4.32 4.51 3hx3A1 LYS 205 HB2 -0.04 0.00 0.09 -0.04 1.87 1.88 3hx3A1 LYS 205 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 3hx3A1 LYS 205 HG2 -0.15 0.01 -0.02 -0.04 1.46 1.26 3hx3A1 LYS 205 HG3 -0.04 -0.00 -0.20 -0.04 1.46 1.19 3hx3A1 LYS 205 HD2 -0.01 0.08 0.15 -0.04 1.69 1.88 3hx3A1 LYS 205 HD3 -0.25 -0.03 0.05 -0.04 1.68 1.41 3hx3A1 LYS 205 HE2 -0.12 0.00 0.00 -0.04 2.99 2.84 3hx3A1 LYS 205 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 3hx3A1 GLY 206 H 0.05 0.04 -0.29 -0.55 8.43 7.68 3hx3A1 GLY 206 HA2 0.06 0.21 0.54 -0.51 4.01 4.31 3hx3A1 GLY 206 HA3 0.04 -0.08 0.27 -0.51 4.01 3.73 3hx3A1 PHE 207 H 0.22 0.52 -0.50 -0.55 8.34 8.03 3hx3A1 PHE 207 HA -0.03 -0.00 0.51 -0.75 4.62 4.34 3hx3A1 PHE 207 HB2 -0.15 -0.05 0.15 -0.04 3.15 3.06 3hx3A1 PHE 207 HB3 0.10 0.04 0.22 -0.04 3.06 3.39 3hx3A1 PHE 207 HD2 0.12 -0.03 0.01 -0.04 7.28 7.34 3hx3A1 PHE 207 HE2 0.27 -0.01 -0.14 -0.04 7.38 7.46 3hx3A1 PHE 207 HZ 0.25 0.05 -0.03 -0.04 7.32 7.54 3hx3A1 THR 208 H 0.00 0.11 0.18 -0.55 8.28 8.03 3hx3A1 THR 208 HA 0.01 0.24 0.54 -0.75 4.39 4.42 3hx3A1 THR 208 HB -0.08 0.08 0.16 -0.04 4.32 4.44 3hx3A1 THR 208 HG23 0.01 0.07 0.02 -0.04 1.22 1.28 3hx3A1 GLN 210 HA -0.13 0.02 0.33 -0.75 4.36 3.83 3hx3A1 GLN 210 HB2 -0.09 0.03 0.11 -0.04 2.15 2.16 3hx3A1 GLN 210 HB3 -0.10 -0.06 0.02 -0.04 2.02 1.84 3hx3A1 GLN 210 HG2 -0.09 0.01 -0.25 -0.04 2.40 2.02 3hx3A1 GLN 210 HG3 -0.08 0.02 0.01 -0.04 2.39 2.29 3hx3A1 GLN 210 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 3hx3A1 GLN 210 HE22 -0.07 -0.00 -0.04 -0.04 7.69 7.54 3hx3A1 GLN 211 H -0.14 0.12 -0.66 -0.55 8.47 7.24 3hx3A1 GLN 211 HA -0.06 0.04 0.49 -0.75 4.36 4.08 3hx3A1 GLN 211 HB2 -0.08 0.05 0.16 -0.04 2.15 2.24 3hx3A1 GLN 211 HB3 0.31 0.02 0.01 -0.04 2.02 2.33 3hx3A1 GLN 211 HG2 -0.05 0.05 0.09 -0.04 2.40 2.45 3hx3A1 GLN 211 HG3 -0.03 -0.05 0.07 -0.04 2.39 2.33 3hx3A1 GLN 211 HE21 0.21 0.30 0.16 -0.04 6.97 7.60 3hx3A1 GLN 211 HE22 0.08 0.30 0.15 -0.04 7.69 8.19 3hx3A1 ALA 212 H -0.39 0.58 0.26 -0.55 8.40 8.30 3hx3A1 ALA 212 HA 0.26 0.04 0.34 -0.75 4.34 4.23 3hx3A1 ALA 212 HB3 -0.40 0.00 -0.04 -0.04 1.41 0.93 3hx3A1 ALA 213 H -0.13 0.12 -0.32 -0.55 8.40 7.52 3hx3A1 ALA 213 HA -0.03 0.08 0.43 -0.75 4.34 4.07 3hx3A1 ALA 213 HB3 -0.08 0.01 0.06 -0.04 1.41 1.35 3hx3A1 SER 214 H -0.01 0.30 -0.44 -0.55 8.46 7.77 3hx3A1 SER 214 HA -0.00 0.07 0.50 -0.75 4.49 4.31 3hx3A1 SER 214 HB2 -0.05 -0.11 0.08 -0.04 3.95 3.83 3hx3A1 SER 214 HB3 -0.06 0.08 0.09 -0.04 3.93 4.00 3hx3A1 LEU 215 H 0.12 0.28 -0.24 -0.55 8.37 7.99 3hx3A1 LEU 215 HA 0.23 -0.09 0.40 -0.75 4.35 4.15 3hx3A1 LEU 215 HB2 0.20 0.15 0.11 -0.04 1.64 2.07 3hx3A1 LEU 215 HB3 0.23 -0.02 -0.08 -0.04 1.64 1.73 3hx3A1 LEU 215 HG 0.38 0.19 0.02 -0.04 1.64 2.19 3hx3A1 LEU 215 HD13 0.44 -0.01 -0.03 -0.04 0.93 1.28 3hx3A1 LEU 215 HD23 0.59 -0.02 -0.03 -0.04 0.89 1.39 3hx3A1 ARG 216 H 0.10 0.06 0.23 -0.55 8.46 8.30 3hx3A1 ARG 216 HA 0.02 0.21 0.75 -0.75 4.34 4.57 3hx3A1 ARG 216 HB2 -0.02 -0.07 0.20 -0.04 1.90 1.97 3hx3A1 ARG 216 HB3 -0.02 -0.13 0.07 -0.04 1.80 1.67 3hx3A1 ARG 216 HG2 0.01 0.06 0.05 -0.04 1.67 1.75 3hx3A1 ARG 216 HG3 0.03 0.16 0.07 -0.04 1.67 1.90 3hx3A1 ARG 216 HD2 0.01 0.05 0.03 -0.04 3.22 3.27 3hx3A1 ARG 216 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19 3hx3A1 THR 217 H 0.00 0.24 0.17 -0.55 8.28 8.14 3hx3A1 THR 217 HA -0.02 0.12 0.40 -0.75 4.39 4.14 3hx3A1 THR 217 HB -0.00 -0.04 0.13 -0.04 4.32 4.36 3hx3A1 THR 217 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 3hx3A1 SER 218 H -0.06 0.06 -0.17 -0.55 8.46 7.76 3hx3A1 SER 218 HA -0.12 0.14 0.40 -0.75 4.49 4.16 3hx3A1 SER 218 HB2 -0.04 0.08 0.04 -0.04 3.95 3.98 3hx3A1 SER 218 HB3 -0.05 0.02 0.07 -0.04 3.93 3.94 3hx3A1 ASP 219 H -0.17 0.11 -0.33 -0.55 8.40 7.47 3hx3A1 ASP 219 HA -0.41 0.09 0.55 -0.75 4.63 4.11 3hx3A1 ASP 219 HB2 -0.39 0.09 0.15 -0.04 2.71 2.52 3hx3A1 ASP 219 HB3 -1.57 0.02 -0.01 -0.04 2.70 1.10 3hx3A1 LEU 220 H -0.23 0.37 -0.06 -0.55 8.37 7.90 3hx3A1 LEU 220 HA -0.16 0.04 0.41 -0.75 4.35 3.89 3hx3A1 LEU 220 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 3hx3A1 LEU 220 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 3hx3A1 LEU 220 HG 0.02 -0.02 -0.06 -0.04 1.64 1.54 3hx3A1 LEU 220 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 3hx3A1 LEU 220 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.99 3hx3A1 ARG 221 H -0.20 0.47 -0.19 -0.55 8.46 7.99 3hx3A1 ARG 221 HA -0.21 0.06 0.37 -0.75 4.34 3.81 3hx3A1 ARG 221 HB2 -0.22 0.01 0.07 -0.04 1.90 1.72 3hx3A1 ARG 221 HB3 -0.30 -0.04 -0.04 -0.04 1.80 1.39 3hx3A1 ARG 221 HG2 -1.00 0.02 -0.00 -0.04 1.67 0.65 3hx3A1 ARG 221 HG3 -0.37 0.14 -0.00 -0.04 1.67 1.39 3hx3A1 ARG 221 HD2 -0.93 -0.03 -0.06 -0.04 3.22 2.16 3hx3A1 ARG 221 HD3 -0.36 -0.08 -0.08 -0.04 3.22 2.66 3hx3A1 LYS 222 H -0.25 0.24 -0.43 -0.55 8.42 7.43 3hx3A1 LYS 222 HA -0.53 -0.01 0.30 -0.75 4.32 3.33 3hx3A1 LYS 222 HB2 -0.36 0.09 0.17 -0.04 1.87 1.73 3hx3A1 LYS 222 HB3 -0.35 0.11 0.14 -0.04 1.79 1.65 3hx3A1 LYS 222 HG2 -0.46 0.02 0.06 -0.04 1.46 1.03 3hx3A1 LYS 222 HG3 -1.99 -0.00 0.04 -0.04 1.46 -0.53 3hx3A1 LYS 222 HD2 -0.20 -0.05 -0.01 -0.04 1.69 1.39 3hx3A1 LYS 222 HD3 -0.28 -0.04 -0.00 -0.04 1.68 1.32 3hx3A1 LYS 222 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 3hx3A1 LYS 222 HE3 -0.19 0.04 -0.03 -0.04 2.99 2.77 3hx3A1 VAL 224 HA -0.09 -0.10 0.28 -0.75 4.13 3.46 3hx3A1 VAL 224 HB -0.06 0.09 0.09 -0.04 2.12 2.20 3hx3A1 VAL 224 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.66 3hx3A1 VAL 224 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.89 3hx3A1 ASP 225 H -0.02 0.64 -0.91 -0.55 8.40 7.57 3hx3A1 ASP 225 HA 0.05 -0.06 0.25 -0.75 4.63 4.11 3hx3A1 ASP 225 HB2 0.28 0.16 0.15 -0.04 2.71 3.25 3hx3A1 ASP 225 HB3 0.46 -0.12 0.13 -0.04 2.70 3.13 3hx3A1 LEU 227 HA 0.03 -0.10 0.23 -0.75 4.35 3.76 3hx3A1 LEU 227 HB2 -0.30 0.11 -0.01 -0.04 1.64 1.40 3hx3A1 LEU 227 HB3 -0.66 -0.01 -0.08 -0.04 1.64 0.85 3hx3A1 LEU 227 HG -0.31 0.02 -0.02 -0.04 1.64 1.30 3hx3A1 LEU 227 HD13 -0.86 -0.01 -0.08 -0.04 0.93 -0.05 3hx3A1 LEU 227 HD23 -0.27 -0.02 -0.05 -0.04 0.89 0.51 3hx3A1 GLN 228 H -0.07 0.57 -0.61 -0.55 8.47 7.82 3hx3A1 GLN 228 HA 0.01 0.08 0.54 -0.75 4.36 4.24 3hx3A1 GLN 228 HB2 -0.02 0.07 0.00 -0.04 2.15 2.17 3hx3A1 GLN 228 HB3 0.00 -0.00 -0.04 -0.04 2.02 1.94 3hx3A1 GLN 228 HG2 0.02 -0.03 -0.05 -0.04 2.40 2.30 3hx3A1 GLN 228 HG3 0.01 -0.06 0.06 -0.04 2.39 2.37 3hx3A1 GLN 228 HE21 0.05 0.42 0.16 -0.04 6.97 7.57 3hx3A1 GLN 228 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.63 3hx3A1 ASP 229 H -0.05 0.57 0.17 -0.55 8.40 8.54 3hx3A1 ASP 229 HA 0.01 0.15 1.00 -0.75 4.63 5.04 3hx3A1 ASP 229 HB2 0.10 0.15 0.19 -0.04 2.71 3.11 3hx3A1 ASP 229 HB3 0.07 0.02 0.06 -0.04 2.70 2.81 3hx3A1 SER 230 H -0.31 0.34 0.19 -0.55 8.46 8.13 3hx3A1 SER 230 HA -0.20 0.07 0.31 -0.75 4.49 3.92 3hx3A1 SER 230 HB2 -1.13 -0.02 0.04 -0.04 3.95 2.80 3hx3A1 SER 230 HB3 -0.90 0.01 -0.03 -0.04 3.93 2.98 3hx3A1 PHE 231 H 0.01 0.11 -0.16 -0.55 8.34 7.74 3hx3A1 PHE 231 HA 0.49 0.24 0.90 -0.75 4.62 5.49 3hx3A1 PHE 231 HB2 0.33 0.06 0.03 -0.04 3.15 3.52 3hx3A1 PHE 231 HB3 0.66 -0.06 0.11 -0.04 3.06 3.73 3hx3A1 PHE 231 HD2 0.22 0.04 -0.12 -0.04 7.28 7.39 3hx3A1 PHE 231 HE2 0.08 -0.00 -0.14 -0.04 7.38 7.28 3hx3A1 PHE 231 HZ 0.14 0.00 -0.07 -0.04 7.32 7.35 3hx3A1 PRO 232 HA 0.12 0.23 0.38 -0.51 4.44 4.66 3hx3A1 PRO 232 HB2 -0.04 -0.05 -0.06 -0.04 2.28 2.09 3hx3A1 PRO 232 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 3hx3A1 PRO 232 HG2 -0.09 -0.09 -0.06 -0.04 2.03 1.76 3hx3A1 PRO 232 HG3 -0.02 0.14 -0.08 -0.04 2.03 2.03 3hx3A1 PRO 232 HD2 0.04 0.25 -0.76 -0.04 3.68 3.18 3hx3A1 PRO 232 HD3 0.02 -0.09 -0.88 -0.04 3.65 2.65 3hx3A1 ALA 233 H -0.37 0.10 -0.28 -0.55 8.40 7.30 3hx3A1 ALA 233 HA -0.33 0.08 0.49 -0.75 4.34 3.83 3hx3A1 ALA 233 HB3 -1.10 0.00 0.04 -0.04 1.41 0.31 3hx3A1 TRP 234 H 0.07 0.29 -0.42 -0.55 7.97 7.36 3hx3A1 TRP 234 HA 0.02 0.27 0.82 -0.75 4.62 4.97 3hx3A1 TRP 234 HB2 0.34 0.01 0.01 -0.04 3.23 3.56 3hx3A1 TRP 234 HB3 0.28 -0.11 0.00 -0.04 3.23 3.36 3hx3A1 TRP 234 HD1 0.00 0.09 -0.16 -0.04 7.22 7.11 3hx3A1 TRP 234 HE1 -0.10 0.31 0.16 -0.04 10.20 10.52 3hx3A1 TRP 234 HE3 0.40 -0.02 -0.02 -0.04 7.59 7.91 3hx3A1 TRP 234 HZ2 -0.46 0.09 -0.21 -0.04 7.44 6.81 3hx3A1 TRP 234 HZ3 0.03 0.12 0.01 -0.04 7.13 7.25 3hx3A1 TRP 234 HH2 -1.47 -0.07 -0.12 -0.04 7.19 5.49 3hx3A1 PHE 235 H 0.26 0.44 0.14 -0.55 8.34 8.62 3hx3A1 PHE 235 HA -1.30 0.01 0.61 -0.75 4.62 3.19 3hx3A1 PHE 235 HB2 -0.11 -0.07 0.05 -0.04 3.15 2.99 3hx3A1 PHE 235 HB3 -0.07 0.11 0.11 -0.04 3.06 3.17 3hx3A1 PHE 235 HD2 -0.36 0.02 -0.11 -0.04 7.28 6.78 3hx3A1 PHE 235 HE2 -0.09 -0.01 -0.20 -0.04 7.38 7.04 3hx3A1 PHE 235 HZ -0.08 -0.05 -0.28 -0.04 7.32 6.87 3hx3A1 LYS 236 H -0.88 0.49 0.47 -0.55 8.42 7.95 3hx3A1 LYS 236 HA -0.47 0.24 0.90 -0.75 4.32 4.23 3hx3A1 LYS 236 HB2 -0.33 -0.05 0.07 -0.04 1.87 1.52 3hx3A1 LYS 236 HB3 -0.30 -0.12 0.02 -0.04 1.79 1.36 3hx3A1 LYS 236 HG2 -0.20 0.17 0.03 -0.04 1.46 1.41 3hx3A1 LYS 236 HG3 -0.13 0.11 0.04 -0.04 1.46 1.44 3hx3A1 LYS 236 HD2 -0.17 -0.15 -0.04 -0.04 1.69 1.29 3hx3A1 LYS 236 HD3 -0.20 0.09 -0.47 -0.04 1.68 1.06 3hx3A1 LYS 236 HE2 -0.03 0.04 -0.16 -0.04 2.99 2.80 3hx3A1 LYS 236 HE3 -0.04 0.07 -0.06 -0.04 2.99 2.91 3hx3A1 ALA 237 H -0.91 0.18 0.33 -0.55 8.40 7.45 3hx3A1 ALA 237 HA -0.33 0.33 0.74 -0.75 4.34 4.33 3hx3A1 ALA 237 HB3 -0.12 -0.01 -0.07 -0.04 1.41 1.17 3hx3A1 ILE 238 H -0.02 0.77 0.41 -0.55 8.25 8.86 3hx3A1 ILE 238 HA 0.07 0.22 0.95 -0.75 4.18 4.67 3hx3A1 ILE 238 HB 0.37 0.05 -0.00 -0.04 1.89 2.26 3hx3A1 ILE 238 HG12 -0.54 -0.09 -0.20 -0.04 1.49 0.62 3hx3A1 ILE 238 HG13 -0.11 0.05 0.02 -0.04 1.21 1.13 3hx3A1 ILE 238 HG23 0.23 0.01 0.03 -0.04 0.93 1.16 3hx3A1 ILE 238 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 3hx3A1 HIS 239 H 0.08 0.68 0.38 -0.55 8.41 9.01 3hx3A1 HIS 239 HA 0.30 0.24 1.05 -0.75 4.63 5.47 3hx3A1 HIS 239 HB2 0.25 -0.03 0.20 -0.04 3.26 3.64 3hx3A1 HIS 239 HB3 0.31 -0.05 -0.04 -0.04 3.20 3.38 3hx3A1 HIS 239 HD2 0.14 0.02 -0.17 -0.04 6.97 6.91 3hx3A1 HIS 239 HE1 -0.37 0.02 -0.10 -0.04 7.75 7.25 3hx3A1 PHE 240 H 0.30 0.81 0.43 -0.55 8.34 9.32 3hx3A1 PHE 240 HA -0.13 0.27 1.07 -0.75 4.62 5.08 3hx3A1 PHE 240 HB2 -0.28 -0.00 0.31 -0.04 3.15 3.14 3hx3A1 PHE 240 HB3 -0.62 -0.10 0.07 -0.04 3.06 2.38 3hx3A1 PHE 240 HD2 -0.64 0.05 -0.02 -0.04 7.28 6.63 3hx3A1 PHE 240 HE2 -0.28 0.03 -0.08 -0.04 7.38 7.01 3hx3A1 PHE 240 HZ 0.00 0.06 -0.08 -0.04 7.32 7.26 3hx3A1 ILE 241 H -0.05 0.70 0.43 -0.55 8.25 8.79 3hx3A1 ILE 241 HA -0.20 0.06 1.05 -0.75 4.18 4.33 3hx3A1 ILE 241 HB -0.78 0.06 0.04 -0.04 1.89 1.17 3hx3A1 ILE 241 HG12 -0.15 0.14 -0.03 -0.04 1.49 1.41 3hx3A1 ILE 241 HG13 -0.08 -0.18 0.04 -0.04 1.21 0.95 3hx3A1 ILE 241 HG23 -0.99 0.02 -0.22 -0.04 0.93 -0.30 3hx3A1 ILE 241 HD13 -0.23 0.02 -0.09 -0.04 0.88 0.53 3hx3A1 HIS 242 H -0.27 0.64 0.20 -0.55 8.41 8.44 3hx3A1 HIS 242 HA -0.02 0.01 0.08 -0.75 4.63 3.96 3hx3A1 HIS 242 HB2 0.00 -0.06 -0.15 -0.04 3.26 3.02 3hx3A1 HIS 242 HB3 0.01 0.03 0.14 -0.04 3.20 3.33 3hx3A1 HIS 242 HD2 -0.07 -0.02 -0.12 -0.04 6.97 6.71 3hx3A1 HIS 242 HE1 -0.03 0.05 0.03 -0.04 7.75 7.75 3hx3A1 GLN 243 H -0.07 -0.09 -0.33 -0.55 8.47 7.43 3hx3A1 GLN 243 HA 0.12 0.23 0.35 -0.75 4.36 4.31 3hx3A1 GLN 243 HB2 -0.44 0.05 0.06 -0.04 2.15 1.78 3hx3A1 GLN 243 HB3 -0.51 -0.05 -0.04 -0.04 2.02 1.38 3hx3A1 GLN 243 HG2 -0.12 0.13 -0.28 -0.04 2.40 2.09 3hx3A1 GLN 243 HG3 -0.79 0.03 -0.08 -0.04 2.39 1.51 3hx3A1 GLN 243 HE21 -0.07 -0.03 -0.11 -0.04 6.97 6.72 3hx3A1 GLN 243 HE22 -0.05 0.09 -0.10 -0.04 7.69 7.59 3hx3A1 PRO 244 HA -0.03 0.14 0.54 -0.51 4.44 4.58 3hx3A1 PRO 244 HB2 -1.15 -0.17 0.12 -0.04 2.28 1.04 3hx3A1 PRO 244 HB3 -0.19 0.16 0.18 -0.04 2.02 2.13 3hx3A1 PRO 244 HG2 -0.69 -0.16 0.02 -0.04 2.03 1.16 3hx3A1 PRO 244 HG3 -0.12 0.39 0.18 -0.04 2.03 2.45 3hx3A1 PRO 244 HD2 0.33 -0.02 0.23 -0.04 3.68 4.19 3hx3A1 PRO 244 HD3 0.21 0.49 0.32 -0.04 3.65 4.63 3hx3A1 TRP 245 H 0.09 0.19 0.18 -0.55 7.97 7.88 3hx3A1 TRP 245 HA 0.01 0.12 0.31 -0.75 4.62 4.30 3hx3A1 TRP 245 HB2 0.05 0.04 0.10 -0.04 3.23 3.38 3hx3A1 TRP 245 HB3 0.02 0.04 0.16 -0.04 3.23 3.41 3hx3A1 TRP 245 HD1 0.08 0.03 0.11 -0.04 7.22 7.39 3hx3A1 TRP 245 HE1 0.24 0.04 0.03 -0.04 10.20 10.47 3hx3A1 TRP 245 HE3 0.11 -0.01 -0.27 -0.04 7.59 7.38 3hx3A1 TRP 245 HZ2 0.10 0.03 -0.00 -0.04 7.44 7.52 3hx3A1 TRP 245 HZ3 0.10 0.02 -0.05 -0.04 7.13 7.16 3hx3A1 TRP 245 HH2 0.07 0.03 -0.02 -0.04 7.19 7.23 3hx3A1 TYR 246 H -1.60 0.11 -0.24 -0.55 8.29 6.01 3hx3A1 TYR 246 HA -0.40 0.11 0.46 -0.75 4.56 3.98 3hx3A1 TYR 246 HB2 -0.52 0.02 0.09 -0.04 3.06 2.61 3hx3A1 TYR 246 HB3 -1.77 0.04 0.05 -0.04 2.98 1.26 3hx3A1 TYR 246 HD2 -1.34 -0.01 -0.10 -0.04 7.15 5.66 3hx3A1 TYR 246 HE2 -0.44 0.05 -0.06 -0.04 6.85 6.37 3hx3A1 PHE 247 H -0.03 0.54 -0.49 -0.55 8.34 7.81 3hx3A1 PHE 247 HA 0.26 0.04 0.47 -0.75 4.62 4.64 3hx3A1 PHE 247 HB2 0.06 0.01 0.06 -0.04 3.15 3.24 3hx3A1 PHE 247 HB3 -0.05 0.11 -0.03 -0.04 3.06 3.05 3hx3A1 PHE 247 HD2 -0.10 0.01 -0.09 -0.04 7.28 7.06 3hx3A1 PHE 247 HE2 -0.71 0.05 -0.06 -0.04 7.38 6.61 3hx3A1 PHE 247 HZ -1.81 0.08 -0.06 -0.04 7.32 5.49 3hx3A1 THR 248 H 0.13 0.37 -0.30 -0.55 8.28 7.93 3hx3A1 THR 248 HA 0.01 0.05 0.27 -0.75 4.39 3.97 3hx3A1 THR 248 HB 0.16 0.02 0.11 -0.04 4.32 4.56 3hx3A1 THR 248 HG23 0.08 0.00 -0.10 -0.04 1.22 1.16 3hx3A1 THR 249 H 0.06 0.21 -0.25 -0.55 8.28 7.75 3hx3A1 THR 249 HA 0.04 0.06 0.38 -0.75 4.39 4.12 3hx3A1 THR 249 HB 0.04 0.12 0.09 -0.04 4.32 4.53 3hx3A1 THR 249 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 3hx3A1 THR 250 H -0.01 0.22 -0.19 -0.55 8.28 7.76 3hx3A1 THR 250 HA 0.00 0.06 0.44 -0.75 4.39 4.14 3hx3A1 THR 250 HB -0.32 0.09 0.14 -0.04 4.32 4.20 3hx3A1 THR 250 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 3hx3A1 TYR 251 H -0.39 0.65 -0.07 -0.55 8.29 7.93 3hx3A1 TYR 251 HA -0.35 0.04 0.41 -0.75 4.56 3.90 3hx3A1 TYR 251 HB2 -0.76 -0.03 0.03 -0.04 3.06 2.26 3hx3A1 TYR 251 HB3 -0.29 0.07 0.11 -0.04 2.98 2.84 3hx3A1 TYR 251 HD2 -0.14 0.01 -0.14 -0.04 7.15 6.84 3hx3A1 TYR 251 HE2 -0.05 0.02 -0.07 -0.04 6.85 6.72 3hx3A1 ASN 252 H 0.03 0.58 -0.14 -0.55 8.53 8.45 3hx3A1 ASN 252 HA -0.06 -0.00 0.37 -0.75 4.76 4.31 3hx3A1 ASN 252 HB2 0.02 0.09 0.14 -0.04 2.88 3.09 3hx3A1 ASN 252 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 3hx3A1 ASN 252 HD21 0.07 -0.07 -0.05 -0.04 7.03 6.93 3hx3A1 ASN 252 HD22 0.06 -0.04 -0.06 -0.04 7.74 7.65 3hx3A1 VAL 253 H -0.06 0.40 -0.34 -0.55 8.24 7.69 3hx3A1 VAL 253 HA -0.01 -0.00 0.47 -0.75 4.13 3.83 3hx3A1 VAL 253 HB -0.01 0.21 0.16 -0.04 2.12 2.44 3hx3A1 VAL 253 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.82 3hx3A1 VAL 253 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 3hx3A1 VAL 254 H -0.15 0.37 -0.22 -0.55 8.24 7.69 3hx3A1 VAL 254 HA 0.14 0.06 0.47 -0.75 4.13 4.05 3hx3A1 VAL 254 HB -0.24 0.08 0.08 -0.04 2.12 2.01 3hx3A1 VAL 254 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3hx3A1 VAL 254 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 3hx3A1 LYS 255 H -0.31 0.34 -0.14 -0.55 8.42 7.76 3hx3A1 LYS 255 HA -0.31 -0.01 0.24 -0.75 4.32 3.48 3hx3A1 LYS 255 HB2 -0.53 -0.02 0.05 -0.04 1.87 1.33 3hx3A1 LYS 255 HB3 -0.21 0.14 0.12 -0.04 1.79 1.80 3hx3A1 LYS 255 HG2 -0.12 0.02 -0.33 -0.04 1.46 0.99 3hx3A1 LYS 255 HG3 -0.11 -0.02 -0.01 -0.04 1.46 1.28 3hx3A1 LYS 255 HD2 0.08 -0.04 -0.03 -0.04 1.69 1.66 3hx3A1 LYS 255 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 3hx3A1 LYS 255 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.85 3hx3A1 LYS 255 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3hx3A1 PRO 256 HA -0.22 0.04 0.37 -0.51 4.44 4.12 3hx3A1 PRO 256 HB2 -0.94 0.03 -0.07 -0.04 2.28 1.26 3hx3A1 PRO 256 HB3 -0.35 -0.05 0.07 -0.04 2.02 1.64 3hx3A1 PRO 256 HG2 -0.30 0.03 0.02 -0.04 2.03 1.74 3hx3A1 PRO 256 HG3 -0.21 -0.05 0.02 -0.04 2.03 1.76 3hx3A1 PRO 256 HD2 -0.25 0.28 -0.48 -0.04 3.68 3.19 3hx3A1 PRO 256 HD3 -0.19 0.22 -0.03 -0.04 3.65 3.61 3hx3A1 PHE 257 H -0.14 0.58 -0.36 -0.55 8.34 7.87 3hx3A1 PHE 257 HA -0.03 0.07 0.56 -0.75 4.62 4.46 3hx3A1 PHE 257 HB2 -0.06 0.15 0.05 -0.04 3.15 3.25 3hx3A1 PHE 257 HB3 -0.03 -0.05 0.08 -0.04 3.06 3.03 3hx3A1 PHE 257 HD2 -0.04 0.06 0.00 -0.04 7.28 7.26 3hx3A1 PHE 257 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 3hx3A1 PHE 257 HZ -0.02 -0.07 -0.03 -0.04 7.32 7.15 3hx3A1 LEU 258 H -0.04 0.40 -0.29 -0.55 8.37 7.90 3hx3A1 LEU 258 HA 0.01 0.06 0.61 -0.75 4.35 4.28 3hx3A1 LEU 258 HB2 -0.06 0.06 0.12 -0.04 1.64 1.71 3hx3A1 LEU 258 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.46 3hx3A1 LEU 258 HG -0.09 0.17 -0.17 -0.04 1.64 1.51 3hx3A1 LEU 258 HD13 -0.16 -0.03 -0.11 -0.04 0.93 0.59 3hx3A1 LEU 258 HD23 -0.02 -0.00 -0.18 -0.04 0.89 0.65 3hx3A1 LYS 259 H 0.01 0.17 0.15 -0.55 8.42 8.20 3hx3A1 LYS 259 HA -0.01 0.15 0.60 -0.75 4.32 4.31 3hx3A1 LYS 259 HB2 0.01 -0.03 0.09 -0.04 1.87 1.89 3hx3A1 LYS 259 HB3 -0.00 -0.09 0.14 -0.04 1.79 1.80 3hx3A1 LYS 259 HG2 0.01 0.03 0.00 -0.04 1.46 1.46 3hx3A1 LYS 259 HG3 0.02 0.12 0.05 -0.04 1.46 1.61 3hx3A1 LYS 259 HD2 0.00 -0.06 0.03 -0.04 1.69 1.63 3hx3A1 LYS 259 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 3hx3A1 LYS 259 HE2 0.01 0.07 0.03 -0.04 2.99 3.06 3hx3A1 LYS 259 HE3 0.00 -0.10 0.03 -0.04 2.99 2.88 3hx3A1 SER 260 H -0.01 0.15 0.15 -0.55 8.46 8.21 3hx3A1 SER 260 HA -0.01 0.12 0.27 -0.75 4.49 4.11 3hx3A1 SER 260 HB2 -0.01 0.04 0.05 -0.04 3.95 3.98 3hx3A1 SER 260 HB3 -0.01 0.03 0.14 -0.04 3.93 4.04 3hx3A1 LYS 261 H -0.01 0.05 -0.16 -0.55 8.42 7.75 3hx3A1 LYS 261 HA -0.02 0.08 0.37 -0.75 4.32 4.00 3hx3A1 LYS 261 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.81 3hx3A1 LYS 261 HB3 -0.02 0.15 -0.03 -0.04 1.79 1.85 3hx3A1 LYS 261 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 3hx3A1 LYS 261 HG3 -0.01 -0.13 0.04 -0.04 1.46 1.32 3hx3A1 LYS 261 HD2 -0.02 0.09 -0.01 -0.04 1.69 1.71 3hx3A1 LYS 261 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.59 3hx3A1 LYS 261 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 3hx3A1 LYS 261 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.98 3hx3A1 LEU 262 H 0.01 0.07 -0.33 -0.55 8.37 7.57 3hx3A1 LEU 262 HA 0.07 0.20 0.48 -0.75 4.35 4.35 3hx3A1 LEU 262 HB2 0.05 0.05 -0.01 -0.04 1.64 1.70 3hx3A1 LEU 262 HB3 0.02 -0.03 0.07 -0.04 1.64 1.65 3hx3A1 LEU 262 HG 0.03 -0.02 -0.37 -0.04 1.64 1.24 3hx3A1 LEU 262 HD13 0.18 0.01 -0.10 -0.04 0.93 0.98 3hx3A1 LEU 262 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.75 3hx3A1 LEU 263 H -0.01 0.52 -0.13 -0.55 8.37 8.20 3hx3A1 LEU 263 HA -0.01 0.01 0.37 -0.75 4.35 3.97 3hx3A1 LEU 263 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 3hx3A1 LEU 263 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.47 3hx3A1 LEU 263 HG -0.03 0.00 -0.05 -0.04 1.64 1.52 3hx3A1 LEU 263 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.80 3hx3A1 LEU 263 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 3hx3A1 GLU 264 H -0.04 0.45 -0.34 -0.55 8.60 8.12 3hx3A1 GLU 264 HA -0.11 -0.01 0.41 -0.75 4.29 3.83 3hx3A1 GLU 264 HB2 -0.04 0.20 0.06 -0.04 2.09 2.26 3hx3A1 GLU 264 HB3 -0.03 -0.06 0.10 -0.04 1.99 1.96 3hx3A1 GLU 264 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 3hx3A1 GLU 264 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 3hx3A1 ARG 265 H -0.11 0.48 -0.71 -0.55 8.46 7.56 3hx3A1 ARG 265 HA -0.24 0.14 0.82 -0.75 4.34 4.30 3hx3A1 ARG 265 HB2 0.01 0.09 0.03 -0.04 1.90 1.98 3hx3A1 ARG 265 HB3 -0.30 -0.09 -0.02 -0.04 1.80 1.35 3hx3A1 ARG 265 HG2 -0.13 -0.02 -0.03 -0.04 1.67 1.46 3hx3A1 ARG 265 HG3 -0.07 0.18 0.01 -0.04 1.67 1.75 3hx3A1 ARG 265 HD2 -0.08 -0.09 -0.08 -0.04 3.22 2.94 3hx3A1 ARG 265 HD3 -0.41 0.05 -0.07 -0.04 3.22 2.74 3hx3A1 VAL 266 H -0.36 0.46 -0.17 -0.55 8.24 7.62 3hx3A1 VAL 266 HA -0.08 0.12 0.96 -0.75 4.13 4.37 3hx3A1 VAL 266 HB -0.02 0.10 0.18 -0.04 2.12 2.33 3hx3A1 VAL 266 HG13 0.24 -0.05 -0.15 -0.04 0.97 0.97 3hx3A1 VAL 266 HG23 0.09 0.04 -0.08 -0.04 0.95 0.96 3hx3A1 PHE 267 H 0.05 0.69 0.41 -0.55 8.34 8.94 3hx3A1 PHE 267 HA -0.07 0.15 0.95 -0.75 4.62 4.90 3hx3A1 PHE 267 HB2 0.02 -0.03 0.14 -0.04 3.15 3.24 3hx3A1 PHE 267 HB3 -0.14 -0.08 -0.00 -0.04 3.06 2.80 3hx3A1 PHE 267 HD2 -0.26 -0.02 -0.07 -0.04 7.28 6.89 3hx3A1 PHE 267 HE2 -0.09 0.01 -0.02 -0.04 7.38 7.24 3hx3A1 PHE 267 HZ -0.05 0.07 0.02 -0.04 7.32 7.32 3hx3A1 VAL 268 H -0.07 0.27 0.16 -0.55 8.24 8.05 3hx3A1 VAL 268 HA -0.00 0.14 1.05 -0.75 4.13 4.56 3hx3A1 VAL 268 HB -0.11 0.03 0.12 -0.04 2.12 2.12 3hx3A1 VAL 268 HG13 -0.18 -0.03 -0.10 -0.04 0.97 0.61 3hx3A1 VAL 268 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.67 3hx3A1 HIS 269 H 0.01 0.57 0.36 -0.55 8.41 8.80 3hx3A1 HIS 269 HA -0.00 0.21 0.73 -0.75 4.63 4.81 3hx3A1 HIS 269 HB2 -0.21 0.04 0.11 -0.04 3.26 3.16 3hx3A1 HIS 269 HB3 -0.11 0.02 -0.04 -0.04 3.20 3.03 3hx3A1 HIS 269 HD2 0.08 0.11 -0.19 -0.04 6.97 6.92 3hx3A1 HIS 269 HE1 0.10 0.05 -0.20 -0.04 7.75 7.66 3hx3A1 GLY 270 H -0.06 0.04 0.11 -0.55 8.43 7.97 3hx3A1 GLY 270 HA2 -0.03 0.03 0.35 -0.51 4.01 3.84 3hx3A1 GLY 270 HA3 -0.01 0.11 0.53 -0.51 4.01 4.13 3hx3A1 ASP 271 H 0.03 0.17 0.23 -0.55 8.40 8.28 3hx3A1 ASP 271 HA 0.09 0.15 0.64 -0.75 4.63 4.75 3hx3A1 ASP 271 HB2 0.07 0.01 0.12 -0.04 2.71 2.87 3hx3A1 ASP 271 HB3 0.10 0.03 0.12 -0.04 2.70 2.91 3hx3A1 ASP 272 H 0.01 0.28 -0.00 -0.55 8.40 8.14 3hx3A1 ASP 272 HA 0.01 0.13 0.88 -0.75 4.63 4.90 3hx3A1 ASP 272 HB2 0.03 0.02 0.12 -0.04 2.71 2.83 3hx3A1 ASP 272 HB3 0.03 0.12 0.27 -0.04 2.70 3.08 3hx3A1 LEU 273 H -0.06 0.30 0.09 -0.55 8.37 8.16 3hx3A1 LEU 273 HA -0.18 0.14 0.47 -0.75 4.35 4.02 3hx3A1 LEU 273 HB2 -0.36 0.05 0.05 -0.04 1.64 1.34 3hx3A1 LEU 273 HB3 -0.66 0.01 0.12 -0.04 1.64 1.06 3hx3A1 LEU 273 HG -0.17 0.09 -0.08 -0.04 1.64 1.44 3hx3A1 LEU 273 HD13 -0.20 0.02 -0.04 -0.04 0.93 0.67 3hx3A1 LEU 273 HD23 -0.59 -0.01 -0.24 -0.04 0.89 0.01 3hx3A1 SER 274 H 0.00 0.10 -0.41 -0.55 8.46 7.60 3hx3A1 SER 274 HA 0.09 0.11 0.34 -0.75 4.49 4.27 3hx3A1 SER 274 HB2 0.05 0.07 0.02 -0.04 3.95 4.04 3hx3A1 SER 274 HB3 0.05 0.00 0.08 -0.04 3.93 4.02 3hx3A1 GLY 275 H 0.05 0.15 -0.08 -0.55 8.43 8.00 3hx3A1 GLY 275 HA2 0.02 0.11 0.41 -0.51 4.01 4.04 3hx3A1 GLY 275 HA3 0.08 0.09 0.25 -0.51 4.01 3.92 3hx3A1 PHE 276 H -0.03 0.05 -0.32 -0.55 8.34 7.49 3hx3A1 PHE 276 HA -0.51 0.07 0.38 -0.75 4.62 3.81 3hx3A1 PHE 276 HB2 -1.26 -0.02 0.03 -0.04 3.15 1.86 3hx3A1 PHE 276 HB3 -0.58 0.02 0.10 -0.04 3.06 2.56 3hx3A1 PHE 276 HD2 -0.76 -0.00 -0.07 -0.04 7.28 6.41 3hx3A1 PHE 276 HE2 -0.10 0.08 -0.07 -0.04 7.38 7.25 3hx3A1 PHE 276 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 3hx3A1 TYR 277 H -0.11 0.68 -0.14 -0.55 8.29 8.17 3hx3A1 TYR 277 HA -0.40 0.25 0.44 -0.75 4.56 4.09 3hx3A1 TYR 277 HB2 -0.05 0.10 0.11 -0.04 3.06 3.18 3hx3A1 TYR 277 HB3 -0.09 -0.11 0.05 -0.04 2.98 2.79 3hx3A1 TYR 277 HD2 -0.09 0.06 -0.03 -0.04 7.15 7.05 3hx3A1 TYR 277 HE2 0.12 0.01 -0.03 -0.04 6.85 6.91 3hx3A1 GLN 278 H -0.04 0.27 -0.46 -0.55 8.47 7.69 3hx3A1 GLN 278 HA -0.05 0.02 0.55 -0.75 4.36 4.13 3hx3A1 GLN 278 HB2 -0.03 0.18 0.15 -0.04 2.15 2.41 3hx3A1 GLN 278 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.93 3hx3A1 GLN 278 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 3hx3A1 GLN 278 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 3hx3A1 GLN 278 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 3hx3A1 GLN 278 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 3hx3A1 GLU 279 H -0.22 0.31 -0.33 -0.55 8.60 7.82 3hx3A1 GLU 279 HA -0.03 0.09 0.65 -0.75 4.29 4.24 3hx3A1 GLU 279 HB2 -0.44 0.10 0.15 -0.04 2.09 1.87 3hx3A1 GLU 279 HB3 -0.11 -0.05 -0.04 -0.04 1.99 1.75 3hx3A1 GLU 279 HG2 -0.10 0.12 -0.04 -0.04 2.34 2.29 3hx3A1 GLU 279 HG3 -0.09 -0.04 -0.06 -0.04 2.34 2.11 3hx3A1 ILE 280 H -0.48 0.62 0.08 -0.55 8.25 7.92 3hx3A1 ILE 280 HA -0.16 0.05 0.87 -0.75 4.18 4.19 3hx3A1 ILE 280 HB -0.80 0.01 -0.00 -0.04 1.89 1.06 3hx3A1 ILE 280 HG12 -0.57 -0.03 -0.19 -0.04 1.49 0.67 3hx3A1 ILE 280 HG13 -0.29 -0.02 -0.12 -0.04 1.21 0.74 3hx3A1 ILE 280 HG23 -0.11 0.01 -0.18 -0.04 0.93 0.61 3hx3A1 ILE 280 HD13 -0.02 0.04 -0.20 -0.04 0.88 0.66 3hx3A1 ASP 281 H -0.11 0.10 0.05 -0.55 8.40 7.90 3hx3A1 ASP 281 HA -0.11 0.14 0.38 -0.75 4.63 4.28 3hx3A1 ASP 281 HB2 -0.08 0.10 0.10 -0.04 2.71 2.78 3hx3A1 ASP 281 HB3 -0.07 -0.02 0.09 -0.04 2.70 2.66 3hx3A1 GLU 282 H -0.21 0.23 0.25 -0.55 8.60 8.33 3hx3A1 GLU 282 HA -0.07 0.14 0.39 -0.75 4.29 4.00 3hx3A1 GLU 282 HB2 -1.20 0.06 0.16 -0.04 2.09 1.07 3hx3A1 GLU 282 HB3 -0.39 -0.05 0.13 -0.04 1.99 1.64 3hx3A1 GLU 282 HG2 -0.17 -0.13 -0.13 -0.04 2.34 1.87 3hx3A1 GLU 282 HG3 -0.28 0.29 0.15 -0.04 2.34 2.46 3hx3A1 ASN 283 H -0.10 0.05 -0.41 -0.55 8.53 7.53 3hx3A1 ASN 283 HA -0.05 0.07 0.40 -0.75 4.76 4.43 3hx3A1 ASN 283 HB2 -0.08 -0.03 0.04 -0.04 2.88 2.77 3hx3A1 ASN 283 HB3 -0.05 0.05 -0.04 -0.04 2.79 2.71 3hx3A1 ASN 283 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 3hx3A1 ASN 283 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 3hx3A1 ILE 284 H -0.04 0.46 -0.43 -0.55 8.25 7.69 3hx3A1 ILE 284 HA -0.01 0.20 0.91 -0.75 4.18 4.53 3hx3A1 ILE 284 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 3hx3A1 ILE 284 HG12 -0.05 0.04 0.01 -0.04 1.49 1.45 3hx3A1 ILE 284 HG13 -0.03 0.04 -0.33 -0.04 1.21 0.85 3hx3A1 ILE 284 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.73 3hx3A1 ILE 284 HD13 -0.03 0.02 -0.17 -0.04 0.88 0.66 3hx3A1 LEU 285 H 0.02 0.26 -0.20 -0.55 8.37 7.91 3hx3A1 LEU 285 HA 0.04 0.21 0.68 -0.75 4.35 4.52 3hx3A1 LEU 285 HB2 0.13 0.02 0.00 -0.04 1.64 1.75 3hx3A1 LEU 285 HB3 0.21 0.03 -0.15 -0.04 1.64 1.69 3hx3A1 LEU 285 HG 0.02 -0.00 -0.26 -0.04 1.64 1.36 3hx3A1 LEU 285 HD13 0.22 0.04 -0.19 -0.04 0.93 0.95 3hx3A1 LEU 285 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 3hx3A1 PRO 286 HA 0.13 0.21 0.27 -0.51 4.44 4.54 3hx3A1 PRO 286 HB2 0.37 -0.25 -0.08 -0.04 2.28 2.29 3hx3A1 PRO 286 HB3 0.23 0.33 0.03 -0.04 2.02 2.57 3hx3A1 PRO 286 HG2 0.16 0.03 -0.00 -0.04 2.03 2.18 3hx3A1 PRO 286 HG3 0.21 0.11 0.01 -0.04 2.03 2.31 3hx3A1 PRO 286 HD2 0.08 0.05 0.09 -0.04 3.68 3.87 3hx3A1 PRO 286 HD3 0.01 0.25 0.19 -0.04 3.65 4.06 3hx3A1 SER 287 H 0.11 0.42 -0.22 -0.55 8.46 8.23 3hx3A1 SER 287 HA 0.10 0.37 0.26 -0.75 4.49 4.47 3hx3A1 SER 287 HB2 0.05 -0.00 0.04 -0.04 3.95 4.00 3hx3A1 SER 287 HB3 0.06 0.22 0.02 -0.04 3.93 4.18 3hx3A1 ASP 288 H 0.14 0.04 -0.29 -0.55 8.40 7.75 3hx3A1 ASP 288 HA -0.03 0.18 0.66 -0.75 4.63 4.69 3hx3A1 ASP 288 HB2 -0.20 0.02 0.18 -0.04 2.71 2.67 3hx3A1 ASP 288 HB3 -0.02 0.02 0.09 -0.04 2.70 2.74 3hx3A1 PHE 289 H 0.27 0.47 -0.57 -0.55 8.34 7.96 3hx3A1 PHE 289 HA 0.09 0.12 0.60 -0.75 4.62 4.68 3hx3A1 PHE 289 HB2 0.11 0.05 -0.02 -0.04 3.15 3.25 3hx3A1 PHE 289 HB3 0.14 -0.00 0.10 -0.04 3.06 3.27 3hx3A1 PHE 289 HD2 0.05 -0.08 -0.18 -0.04 7.28 7.04 3hx3A1 PHE 289 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.24 3hx3A1 PHE 289 HZ -0.09 -0.05 -0.30 -0.04 7.32 6.84 3hx3A1 GLY 290 H 0.16 0.32 -0.18 -0.55 8.43 8.19 3hx3A1 GLY 290 HA2 0.20 0.02 0.29 -0.51 4.01 4.01 3hx3A1 GLY 290 HA3 0.33 0.04 0.42 -0.51 4.01 4.29 3hx3A1 GLY 291 H 0.20 0.26 -0.30 -0.55 8.43 8.04 3hx3A1 GLY 291 HA2 0.07 0.13 0.63 -0.51 4.01 4.33 3hx3A1 GLY 291 HA3 0.11 0.09 0.13 -0.51 4.01 3.84 3hx3A1 THR 292 H 0.02 0.29 0.20 -0.55 8.28 8.24 3hx3A1 THR 292 HA 0.02 0.15 0.71 -0.75 4.39 4.51 3hx3A1 THR 292 HB -0.01 -0.04 0.10 -0.04 4.32 4.34 3hx3A1 THR 292 HG23 -0.03 -0.00 -0.10 -0.04 1.22 1.04 3hx3A1 LEU 293 H 0.05 0.49 -0.07 -0.55 8.37 8.29 3hx3A1 LEU 293 HA 0.02 0.13 0.59 -0.75 4.35 4.34 3hx3A1 LEU 293 HB2 0.06 -0.04 -0.47 -0.04 1.64 1.15 3hx3A1 LEU 293 HB3 0.04 0.03 -0.03 -0.04 1.64 1.64 3hx3A1 LEU 293 HG 0.02 -0.02 -0.37 -0.04 1.64 1.23 3hx3A1 LEU 293 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 3hx3A1 LEU 293 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 3hx3A1 PRO 294 HA 0.03 0.03 0.40 -0.51 4.44 4.39 3hx3A1 PRO 294 HB2 0.00 0.07 0.00 -0.04 2.28 2.32 3hx3A1 PRO 294 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3hx3A1 PRO 294 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 3hx3A1 PRO 294 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3hx3A1 PRO 294 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 3hx3A1 PRO 294 HD3 0.02 0.16 0.20 -0.04 3.65 3.98 3hx3A1 LYS 295 H 0.03 0.11 0.15 -0.55 8.42 8.16 3hx3A1 LYS 295 HA 0.10 -0.20 0.46 -0.75 4.32 3.93 3hx3A1 LYS 295 HB2 0.03 0.00 0.13 -0.04 1.87 2.00 3hx3A1 LYS 295 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 3hx3A1 LYS 295 HG2 0.05 0.22 -0.16 -0.04 1.46 1.52 3hx3A1 LYS 295 HG3 0.05 -0.11 0.07 -0.04 1.46 1.43 3hx3A1 LYS 295 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3hx3A1 LYS 295 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 3hx3A1 LYS 295 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 3hx3A1 LYS 295 HE3 0.01 0.08 0.00 -0.04 2.99 3.04 3hx3A1 TYR 296 H 0.25 -0.04 0.14 -0.55 8.29 8.10 3hx3A1 TYR 296 HA 0.04 0.09 0.32 -0.75 4.56 4.26 3hx3A1 TYR 296 HB2 0.18 -0.03 0.08 -0.04 3.06 3.24 3hx3A1 TYR 296 HB3 0.15 -0.00 0.08 -0.04 2.98 3.17 3hx3A1 TYR 296 HD2 0.00 0.00 -0.12 -0.04 7.15 7.00 3hx3A1 TYR 296 HE2 -0.04 0.14 -0.05 -0.04 6.85 6.86 3hx3A1 ASP 297 H -0.66 0.19 0.17 -0.55 8.40 7.56 3hx3A1 ASP 297 HA -0.25 0.21 0.91 -0.75 4.63 4.75 3hx3A1 ASP 297 HB2 -0.14 0.12 -0.03 -0.04 2.71 2.62 3hx3A1 ASP 297 HB3 -0.21 -0.04 0.19 -0.04 2.70 2.60 3hx3A1 GLY 298 H -0.21 0.34 0.09 -0.55 8.43 8.10 3hx3A1 GLY 298 HA2 -0.14 0.02 0.35 -0.51 4.01 3.73 3hx3A1 GLY 298 HA3 -0.04 0.33 0.39 -0.51 4.01 4.18 3hx3A1 LYS 299 H -0.14 0.05 -0.39 -0.55 8.42 7.39 3hx3A1 LYS 299 HA -0.05 0.07 0.35 -0.75 4.32 3.95 3hx3A1 LYS 299 HB2 -0.08 -0.03 0.06 -0.04 1.87 1.78 3hx3A1 LYS 299 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.68 3hx3A1 LYS 299 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 3hx3A1 LYS 299 HG3 -0.07 0.05 0.05 -0.04 1.46 1.45 3hx3A1 LYS 299 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.60 3hx3A1 LYS 299 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 3hx3A1 LYS 299 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 3hx3A1 LYS 299 HE3 -0.07 -0.04 0.02 -0.04 2.99 2.85 3hx3A1 ALA 300 H -0.12 0.27 -0.12 -0.55 8.40 7.88 3hx3A1 ALA 300 HA -0.03 0.05 0.38 -0.75 4.34 3.98 3hx3A1 ALA 300 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 3hx3A1 VAL 301 H -0.03 0.18 -0.08 -0.55 8.24 7.76 3hx3A1 VAL 301 HA 0.04 0.06 0.43 -0.75 4.13 3.91 3hx3A1 VAL 301 HB 0.10 0.08 0.12 -0.04 2.12 2.38 3hx3A1 VAL 301 HG13 0.08 0.02 -0.21 -0.04 0.97 0.81 3hx3A1 VAL 301 HG23 0.13 -0.05 0.08 -0.04 0.95 1.07 3hx3A1 ALA 302 H 0.04 0.50 -0.23 -0.55 8.40 8.17 3hx3A1 ALA 302 HA 0.24 0.02 0.28 -0.75 4.34 4.12 3hx3A1 ALA 302 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 3hx3A1 GLU 303 H 0.04 0.55 -0.15 -0.55 8.60 8.50 3hx3A1 GLU 303 HA 0.09 -0.03 0.48 -0.75 4.29 4.08 3hx3A1 GLU 303 HB2 0.02 0.12 0.17 -0.04 2.09 2.36 3hx3A1 GLU 303 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 3hx3A1 GLU 303 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 3hx3A1 GLU 303 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 3hx3A1 GLN 304 H 0.05 0.50 -0.13 -0.55 8.47 8.34 3hx3A1 GLN 304 HA 0.02 -0.02 0.41 -0.75 4.36 4.02 3hx3A1 GLN 304 HB2 0.01 -0.09 0.09 -0.04 2.15 2.13 3hx3A1 GLN 304 HB3 0.03 0.13 0.19 -0.04 2.02 2.33 3hx3A1 GLN 304 HG2 -0.01 0.06 -0.41 -0.04 2.40 2.01 3hx3A1 GLN 304 HG3 -0.00 -0.07 -0.00 -0.04 2.39 2.28 3hx3A1 GLN 304 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.88 3hx3A1 GLN 304 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.55 3hx3A1 LEU 305 H 0.08 0.47 -0.19 -0.55 8.37 8.18 3hx3A1 LEU 305 HA -0.06 0.04 0.37 -0.75 4.35 3.96 3hx3A1 LEU 305 HB2 0.09 0.02 0.06 -0.04 1.64 1.77 3hx3A1 LEU 305 HB3 -0.15 -0.04 -0.05 -0.04 1.64 1.36 3hx3A1 LEU 305 HG 0.04 0.17 -0.02 -0.04 1.64 1.79 3hx3A1 LEU 305 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.84 3hx3A1 LEU 305 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 3hx3A1 PHE 306 H 0.27 0.55 -0.12 -0.55 8.34 8.49 3hx3A1 PHE 306 HA 0.09 0.14 0.48 -0.75 4.62 4.58 3hx3A1 PHE 306 HB2 0.03 0.14 0.08 -0.04 3.15 3.36 3hx3A1 PHE 306 HB3 0.03 -0.09 0.04 -0.04 3.06 3.00 3hx3A1 PHE 306 HD2 0.05 0.09 0.01 -0.04 7.28 7.40 3hx3A1 PHE 306 HE2 -0.11 -0.06 -0.06 -0.04 7.38 7.11 3hx3A1 PHE 306 HZ -0.94 -0.05 -0.09 -0.04 7.32 6.20