============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 6 1.000 44.293 12.980 22.224 -99.200 -91.000 HIS 11 0.900 47.733 21.874 16.899 -99.200 -91.000 TYR 12 0.840 43.427 19.321 9.761 -99.200 -91.000 HIS 21 0.900 50.455 29.998 3.658 -99.200 -91.000 HIS 26 0.900 52.003 33.139 -8.027 -99.200 -91.000 HIS 43 0.900 61.382 25.824 -13.346 -99.200 -91.000 PHE 47 1.000 62.068 20.551 -2.595 -99.200 -91.000 HIS 50 0.900 54.693 26.227 2.694 -99.200 -91.000 PHE 54 1.000 50.039 15.110 3.862 -99.200 -91.000 HIS 58 0.900 53.633 29.017 13.152 -99.200 -91.000 TYR 67 0.840 72.298 25.012 -13.337 -99.200 -91.000 PHE 70 1.000 69.581 20.130 -12.668 -99.200 -91.000 TRP 73 1.040 71.016 12.531 -15.720 -99.200 -91.000 TRP6 73 1.020 69.852 10.869 -14.553 -99.200 -91.000 PHE 89 1.000 68.895 31.803 -4.799 -99.200 -91.000 TYR 101 0.840 77.182 28.126 -1.148 -99.200 -91.000 PHE 111 1.000 65.718 32.985 0.739 -99.200 -91.000 HIS 119 0.900 64.725 28.179 6.722 -99.200 -91.000 PHE 143 1.000 37.818 12.633 4.389 -99.200 -91.000 PHE 146 1.000 41.752 9.094 7.231 -99.200 -91.000 TYR 147 0.840 44.262 9.903 2.966 -99.200 -91.000 TYR 150 0.840 47.656 8.830 9.965 -99.200 -91.000 HIS 152 0.900 48.742 19.773 12.299 -99.200 -91.000 TRP 157 1.040 53.743 11.650 18.998 -99.200 -91.000 TRP6 157 1.020 55.048 10.202 17.677 -99.200 -91.000 PHE 171 1.000 62.491 7.909 12.017 -99.200 -91.000 PHE 174 1.000 59.809 11.725 1.899 -99.200 -91.000 PHE 191 1.000 51.080 4.998 -3.734 -99.200 -91.000 PHE 198 1.000 67.238 6.436 -13.947 -99.200 -91.000 PHE 212 1.000 42.410 3.942 -0.982 -99.200 -91.000 TYR 218 0.840 37.566 6.469 6.426 -99.200 -91.000 HIS 222 0.900 34.217 13.677 3.110 -99.200 -91.000 PHE 233 1.000 41.810 8.085 19.951 -99.200 -91.000 PHE 234 1.000 40.864 1.864 13.721 -99.200 -91.000 PHE 239 1.000 52.384 6.968 13.232 -99.200 -91.000 TYR 242 0.840 52.773 -1.453 10.797 -99.200 -91.000 TYR 243 0.840 55.726 2.667 11.562 -99.200 -91.000 TYR 246 0.840 57.779 -2.767 10.089 -99.200 -91.000 PHE 248 1.000 61.205 0.101 11.831 -99.200 -91.000 HIS 257 0.900 57.083 -6.054 -1.828 -99.200 -91.000 HIS 261 0.900 64.572 -9.842 5.028 -99.200 -91.000 TYR 265 0.840 66.402 -0.189 0.711 -99.200 -91.000 HIS 272 0.900 67.382 3.962 -8.309 -99.200 -91.000 TRP 284 1.040 79.390 12.215 -14.431 -99.200 -91.000 TRP6 284 1.020 81.132 12.026 -12.860 -99.200 -91.000 HIS 287 0.900 80.468 18.889 -18.465 -99.200 -91.000 HIS 291 0.900 81.466 22.056 -21.489 -99.200 -91.000 PHE 302 1.000 80.410 6.865 -12.848 -99.200 -91.000 TYR 318 0.840 64.105 3.482 13.166 -99.200 -91.000 PHE 323 1.000 56.942 8.460 -2.078 -99.200 -91.000 TYR 326 0.840 63.402 2.022 -5.476 -99.200 -91.000 HIS 340 0.900 63.534 10.400 21.650 -99.200 -91.000 PHE 345 1.000 56.557 5.613 16.329 -99.200 -91.000 PHE 360 1.000 46.087 18.844 21.228 -99.200 -91.000 PHE 364 1.000 49.146 15.687 19.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hiyA1 VAL 3 HA 0.01 -0.02 0.20 -0.75 4.13 3.55 3hiyA1 VAL 3 HB 0.01 0.01 0.05 -0.04 2.12 2.16 3hiyA1 VAL 3 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 3hiyA1 VAL 3 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 3hiyA1 ALA 4 H 0.01 0.25 0.14 -0.55 8.40 8.26 3hiyA1 ALA 4 HA 0.06 0.08 0.51 -0.75 4.34 4.23 3hiyA1 ALA 4 HB3 0.03 0.05 0.06 -0.04 1.41 1.52 3hiyA1 LYS 5 H -0.02 0.15 0.01 -0.55 8.42 8.02 3hiyA1 LYS 5 HA -0.09 0.11 0.41 -0.75 4.32 3.99 3hiyA1 LYS 5 HB2 -0.09 0.09 0.06 -0.04 1.87 1.89 3hiyA1 LYS 5 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.68 3hiyA1 LYS 5 HG2 -0.39 -0.04 -0.16 -0.04 1.46 0.84 3hiyA1 LYS 5 HG3 -0.65 0.07 0.03 -0.04 1.46 0.87 3hiyA1 LYS 5 HD2 -0.07 0.06 -0.02 -0.04 1.69 1.62 3hiyA1 LYS 5 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.48 3hiyA1 LYS 5 HE2 -0.32 -0.03 -0.06 -0.04 2.99 2.54 3hiyA1 LYS 5 HE3 -0.04 0.07 -0.02 -0.04 2.99 2.95 3hiyA1 ARG 6 H -0.02 0.13 -0.35 -0.55 8.46 7.66 3hiyA1 ARG 6 HA -0.03 0.05 0.33 -0.75 4.34 3.94 3hiyA1 ARG 6 HB2 -0.02 -0.02 0.05 -0.04 1.90 1.88 3hiyA1 ARG 6 HB3 -0.00 0.11 0.02 -0.04 1.80 1.89 3hiyA1 ARG 6 HG2 -0.00 0.01 -0.07 -0.04 1.67 1.56 3hiyA1 ARG 6 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.64 3hiyA1 ARG 6 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 3hiyA1 ARG 6 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 3hiyA1 GLU 7 H 0.05 0.40 -0.40 -0.55 8.60 8.10 3hiyA1 GLU 7 HA 0.02 0.06 0.69 -0.75 4.29 4.31 3hiyA1 GLU 7 HB2 0.06 0.20 0.20 -0.04 2.09 2.50 3hiyA1 GLU 7 HB3 0.08 -0.05 -0.01 -0.04 1.99 1.97 3hiyA1 GLU 7 HG2 0.02 0.00 0.00 -0.04 2.34 2.33 3hiyA1 GLU 7 HG3 0.03 -0.03 0.02 -0.04 2.34 2.33 3hiyA1 PHE 8 H 0.21 0.63 -0.00 -0.55 8.34 8.62 3hiyA1 PHE 8 HA 0.16 -0.12 0.44 -0.75 4.62 4.35 3hiyA1 PHE 8 HB2 0.10 0.06 -0.06 -0.04 3.15 3.20 3hiyA1 PHE 8 HB3 -0.01 0.11 0.17 -0.04 3.06 3.29 3hiyA1 PHE 8 HD2 0.20 -0.09 -0.33 -0.04 7.28 7.02 3hiyA1 PHE 8 HE2 0.40 0.02 -0.10 -0.04 7.38 7.67 3hiyA1 PHE 8 HZ 0.40 0.05 -0.06 -0.04 7.32 7.67 3hiyA1 ILE 9 H 0.14 0.59 -0.03 -0.55 8.25 8.40 3hiyA1 ILE 9 HA 0.07 0.03 0.31 -0.75 4.18 3.84 3hiyA1 ILE 9 HB -0.01 0.04 0.05 -0.04 1.89 1.92 3hiyA1 ILE 9 HG12 0.10 0.07 -0.07 -0.04 1.49 1.55 3hiyA1 ILE 9 HG13 -0.10 -0.00 0.02 -0.04 1.21 1.08 3hiyA1 ILE 9 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 3hiyA1 ILE 9 HD13 -0.26 -0.03 -0.14 -0.04 0.88 0.41 3hiyA1 ARG 10 H -0.01 0.20 -0.52 -0.55 8.46 7.57 3hiyA1 ARG 10 HA -0.03 -0.03 0.41 -0.75 4.34 3.93 3hiyA1 ARG 10 HB2 -0.02 0.24 0.25 -0.04 1.90 2.33 3hiyA1 ARG 10 HB3 -0.04 0.02 0.15 -0.04 1.80 1.89 3hiyA1 ARG 10 HG2 -0.03 -0.00 0.04 -0.04 1.67 1.63 3hiyA1 ARG 10 HG3 -0.02 -0.07 0.04 -0.04 1.67 1.58 3hiyA1 ARG 10 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 3hiyA1 ARG 10 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 3hiyA1 GLY 11 H -0.13 0.60 -0.03 -0.55 8.43 8.32 3hiyA1 GLY 11 HA2 -0.31 -0.03 0.22 -0.51 4.01 3.38 3hiyA1 GLY 11 HA3 -0.45 -0.03 0.26 -0.51 4.01 3.28 3hiyA1 ALA 14 HA -0.05 -0.11 0.32 -0.75 4.34 3.74 3hiyA1 ALA 14 HB3 -0.14 0.02 -0.39 -0.04 1.41 0.86 3hiyA1 HIS 15 H -0.12 0.75 0.81 -0.55 8.41 9.30 3hiyA1 HIS 15 HA -0.08 0.02 0.37 -0.75 4.63 4.18 3hiyA1 HIS 15 HB2 -0.39 0.06 0.18 -0.04 3.26 3.07 3hiyA1 HIS 15 HB3 -0.11 -0.02 0.09 -0.04 3.20 3.11 3hiyA1 HIS 15 HD2 0.55 0.01 -0.01 -0.04 6.97 7.48 3hiyA1 HIS 15 HE1 0.27 -0.03 -0.06 -0.04 7.75 7.89 3hiyA1 TYR 16 H 0.20 0.21 -0.13 -0.55 8.29 8.02 3hiyA1 TYR 16 HA -0.21 0.09 0.52 -0.75 4.56 4.20 3hiyA1 TYR 16 HB2 0.11 0.03 0.06 -0.04 3.06 3.22 3hiyA1 TYR 16 HB3 0.01 0.04 0.04 -0.04 2.98 3.03 3hiyA1 TYR 16 HD2 -0.09 0.01 -0.07 -0.04 7.15 6.95 3hiyA1 TYR 16 HE2 0.03 0.01 -0.13 -0.04 6.85 6.71 3hiyA1 ARG 17 H 0.00 0.18 -0.32 -0.55 8.46 7.77 3hiyA1 ARG 17 HA -0.40 0.01 0.33 -0.75 4.34 3.52 3hiyA1 ARG 17 HB2 -0.05 0.21 0.13 -0.04 1.90 2.15 3hiyA1 ARG 17 HB3 -0.08 -0.05 0.09 -0.04 1.80 1.72 3hiyA1 ARG 17 HG2 0.09 -0.03 0.05 -0.04 1.67 1.74 3hiyA1 ARG 17 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 3hiyA1 ARG 17 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.20 3hiyA1 ARG 17 HD3 -0.07 0.01 0.03 -0.04 3.22 3.14 3hiyA1 ALA 18 H -0.08 0.28 -0.54 -0.55 8.40 7.51 3hiyA1 ALA 18 HA -0.10 0.07 0.59 -0.75 4.34 4.14 3hiyA1 ALA 18 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.38 3hiyA1 SER 19 H -0.23 0.42 -0.30 -0.55 8.46 7.81 3hiyA1 SER 19 HA -0.10 0.09 0.86 -0.75 4.49 4.58 3hiyA1 SER 19 HB2 -0.45 0.11 0.13 -0.04 3.95 3.69 3hiyA1 SER 19 HB3 -0.10 -0.17 0.16 -0.04 3.93 3.78 3hiyA1 LEU 20 H -0.28 0.10 -0.14 -0.55 8.37 7.50 3hiyA1 LEU 20 HA -0.20 0.14 0.54 -0.75 4.35 4.08 3hiyA1 LEU 20 HB2 -0.23 0.07 0.11 -0.04 1.64 1.54 3hiyA1 LEU 20 HB3 -0.14 0.04 -0.02 -0.04 1.64 1.48 3hiyA1 LEU 20 HG -0.69 0.05 -0.02 -0.04 1.64 0.94 3hiyA1 LEU 20 HD13 -0.25 -0.03 -0.01 -0.04 0.93 0.60 3hiyA1 LEU 20 HD23 -0.05 0.00 0.01 -0.04 0.89 0.82 3hiyA1 PRO 21 HA -0.31 0.05 0.43 -0.51 4.44 4.09 3hiyA1 PRO 21 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.19 3hiyA1 PRO 21 HB3 -0.33 -0.06 0.01 -0.04 2.02 1.60 3hiyA1 PRO 21 HG2 -0.03 -0.00 0.03 -0.04 2.03 1.98 3hiyA1 PRO 21 HG3 -0.23 0.01 -0.07 -0.04 2.03 1.70 3hiyA1 PRO 21 HD2 -0.09 0.05 0.23 -0.04 3.68 3.83 3hiyA1 PRO 21 HD3 -0.15 0.39 0.13 -0.04 3.65 3.98 3hiyA1 PRO 22 HA -0.03 0.19 0.43 -0.51 4.44 4.52 3hiyA1 PRO 22 HB2 0.02 -0.13 0.05 -0.04 2.28 2.18 3hiyA1 PRO 22 HB3 -0.02 0.11 0.14 -0.04 2.02 2.21 3hiyA1 PRO 22 HG2 0.10 -0.16 0.02 -0.04 2.03 1.95 3hiyA1 PRO 22 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 3hiyA1 PRO 22 HD2 -0.24 0.03 0.20 -0.04 3.68 3.64 3hiyA1 PRO 22 HD3 -0.13 0.25 0.18 -0.04 3.65 3.91 3hiyA1 PRO 23 HA 0.02 0.13 0.40 -0.51 4.44 4.49 3hiyA1 PRO 23 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 3hiyA1 PRO 23 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 3hiyA1 PRO 23 HG2 0.01 -0.02 0.12 -0.04 2.03 2.09 3hiyA1 PRO 23 HG3 0.00 0.07 0.11 -0.04 2.03 2.16 3hiyA1 PRO 23 HD2 -0.01 0.10 0.25 -0.04 3.68 3.99 3hiyA1 PRO 23 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 3hiyA1 GLU 24 H 0.03 0.14 -0.25 -0.55 8.60 7.98 3hiyA1 GLU 24 HA 0.02 0.10 0.37 -0.75 4.29 4.02 3hiyA1 GLU 24 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 3hiyA1 GLU 24 HB3 0.02 0.02 0.06 -0.04 1.99 2.04 3hiyA1 GLU 24 HG2 0.05 0.03 -0.30 -0.04 2.34 2.08 3hiyA1 GLU 24 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 3hiyA1 HIS 25 H 0.13 0.59 -0.52 -0.55 8.41 8.07 3hiyA1 HIS 25 HA 0.00 -0.01 0.24 -0.75 4.63 4.10 3hiyA1 HIS 25 HB2 0.00 0.04 0.05 -0.04 3.26 3.32 3hiyA1 HIS 25 HB3 0.02 0.12 -0.05 -0.04 3.20 3.24 3hiyA1 HIS 25 HD2 0.10 0.03 -0.16 -0.04 6.97 6.90 3hiyA1 HIS 25 HE1 0.07 0.09 0.02 -0.04 7.75 7.88 3hiyA1 SER 26 H 0.08 0.29 -0.18 -0.55 8.46 8.10 3hiyA1 SER 26 HA 0.02 0.09 0.51 -0.75 4.49 4.35 3hiyA1 SER 26 HB2 0.04 0.08 0.10 -0.04 3.95 4.13 3hiyA1 SER 26 HB3 0.01 0.00 0.08 -0.04 3.93 3.98 3hiyA1 VAL 27 H -0.01 0.23 -0.20 -0.55 8.24 7.71 3hiyA1 VAL 27 HA 0.02 0.03 0.43 -0.75 4.13 3.86 3hiyA1 VAL 27 HB -0.00 0.18 0.16 -0.04 2.12 2.42 3hiyA1 VAL 27 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3hiyA1 VAL 27 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.91 3hiyA1 VAL 28 H -0.07 0.43 -0.08 -0.55 8.24 7.97 3hiyA1 VAL 28 HA -0.05 0.01 0.36 -0.75 4.13 3.69 3hiyA1 VAL 28 HB -0.28 0.13 0.15 -0.04 2.12 2.07 3hiyA1 VAL 28 HG13 -0.12 -0.00 -0.13 -0.04 0.97 0.68 3hiyA1 VAL 28 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 3hiyA1 ILE 29 H -0.22 0.57 -0.22 -0.55 8.25 7.83 3hiyA1 ILE 29 HA -0.20 -0.01 0.30 -0.75 4.18 3.52 3hiyA1 ILE 29 HB -0.16 0.17 0.18 -0.04 1.89 2.04 3hiyA1 ILE 29 HG12 -0.77 0.07 0.05 -0.04 1.49 0.81 3hiyA1 ILE 29 HG13 -0.32 0.01 -0.00 -0.04 1.21 0.86 3hiyA1 ILE 29 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.66 3hiyA1 ILE 29 HD13 -0.53 -0.01 -0.05 -0.04 0.88 0.25 3hiyA1 HIS 30 H 0.04 0.50 -0.13 -0.55 8.41 8.28 3hiyA1 HIS 30 HA -0.05 0.00 0.48 -0.75 4.63 4.31 3hiyA1 HIS 30 HB2 -0.03 0.03 0.11 -0.04 3.26 3.33 3hiyA1 HIS 30 HB3 -0.04 0.12 0.18 -0.04 3.20 3.42 3hiyA1 HIS 30 HD2 -0.02 0.02 -0.11 -0.04 6.97 6.81 3hiyA1 HIS 30 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 3hiyA1 GLU 31 H -0.01 0.53 -0.21 -0.55 8.60 8.37 3hiyA1 GLU 31 HA -0.14 0.03 0.49 -0.75 4.29 3.91 3hiyA1 GLU 31 HB2 -0.03 0.15 0.15 -0.04 2.09 2.31 3hiyA1 GLU 31 HB3 -0.04 -0.05 -0.00 -0.04 1.99 1.86 3hiyA1 GLU 31 HG2 0.06 0.05 0.03 -0.04 2.34 2.44 3hiyA1 GLU 31 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 3hiyA1 LEU 32 H -0.07 0.63 -0.02 -0.55 8.37 8.36 3hiyA1 LEU 32 HA -0.03 -0.01 0.47 -0.75 4.35 4.03 3hiyA1 LEU 32 HB2 -0.07 -0.01 0.08 -0.04 1.64 1.61 3hiyA1 LEU 32 HB3 -0.10 0.20 0.17 -0.04 1.64 1.87 3hiyA1 LEU 32 HG -0.03 -0.01 -0.31 -0.04 1.64 1.26 3hiyA1 LEU 32 HD13 0.06 -0.03 0.00 -0.04 0.93 0.92 3hiyA1 LEU 32 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.65 3hiyA1 GLN 33 H -0.10 0.51 -0.29 -0.55 8.47 8.05 3hiyA1 GLN 33 HA -0.04 -0.02 0.28 -0.75 4.36 3.83 3hiyA1 GLN 33 HB2 -0.15 0.19 0.14 -0.04 2.15 2.29 3hiyA1 GLN 33 HB3 -0.09 -0.04 -0.09 -0.04 2.02 1.76 3hiyA1 GLN 33 HG2 -0.04 -0.08 -0.07 -0.04 2.40 2.17 3hiyA1 GLN 33 HG3 -0.06 0.19 0.00 -0.04 2.39 2.48 3hiyA1 GLN 33 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.93 3hiyA1 GLN 33 HE22 -0.06 0.04 -0.08 -0.04 7.69 7.55 3hiyA1 LYS 34 H -0.18 0.39 -0.27 -0.55 8.42 7.81 3hiyA1 LYS 34 HA -0.11 -0.00 0.44 -0.75 4.32 3.90 3hiyA1 LYS 34 HB2 -0.15 0.15 0.24 -0.04 1.87 2.06 3hiyA1 LYS 34 HB3 -0.10 -0.04 0.01 -0.04 1.79 1.62 3hiyA1 LYS 34 HG2 -0.14 -0.05 0.05 -0.04 1.46 1.27 3hiyA1 LYS 34 HG3 -0.39 0.08 0.08 -0.04 1.46 1.18 3hiyA1 LYS 34 HD2 -0.15 -0.05 -0.02 -0.04 1.69 1.44 3hiyA1 LYS 34 HD3 -0.24 0.00 -0.02 -0.04 1.68 1.38 3hiyA1 LYS 34 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 3hiyA1 LYS 34 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3hiyA1 ARG 35 H -0.06 0.51 -0.19 -0.55 8.46 8.16 3hiyA1 ARG 35 HA -0.06 0.03 0.40 -0.75 4.34 3.97 3hiyA1 ARG 35 HB2 -0.03 0.11 0.19 -0.04 1.90 2.13 3hiyA1 ARG 35 HB3 -0.04 0.01 -0.08 -0.04 1.80 1.64 3hiyA1 ARG 35 HG2 -0.06 0.02 0.02 -0.04 1.67 1.61 3hiyA1 ARG 35 HG3 -0.05 -0.01 -0.00 -0.04 1.67 1.57 3hiyA1 ARG 35 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 3hiyA1 ARG 35 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 3hiyA1 VAL 36 H 0.02 0.52 -0.13 -0.55 8.24 8.09 3hiyA1 VAL 36 HA 0.09 0.06 0.36 -0.75 4.13 3.89 3hiyA1 VAL 36 HB 0.08 0.08 0.03 -0.04 2.12 2.27 3hiyA1 VAL 36 HG13 0.35 -0.02 -0.16 -0.04 0.97 1.09 3hiyA1 VAL 36 HG23 0.24 0.08 -0.05 -0.04 0.95 1.17 3hiyA1 LEU 37 H -0.00 0.50 -0.27 -0.55 8.37 8.05 3hiyA1 LEU 37 HA 0.05 -0.04 0.39 -0.75 4.35 4.00 3hiyA1 LEU 37 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.59 3hiyA1 LEU 37 HB3 -0.04 0.14 0.13 -0.04 1.64 1.83 3hiyA1 LEU 37 HG -0.01 0.04 -0.19 -0.04 1.64 1.44 3hiyA1 LEU 37 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3hiyA1 LEU 37 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 3hiyA1 ASP 38 H -0.03 0.38 -0.27 -0.55 8.40 7.93 3hiyA1 ASP 38 HA -0.03 -0.02 0.39 -0.75 4.63 4.22 3hiyA1 ASP 38 HB2 -0.07 0.16 0.18 -0.04 2.71 2.95 3hiyA1 ASP 38 HB3 -0.06 -0.02 -0.03 -0.04 2.70 2.54 3hiyA1 ILE 39 H -0.11 0.40 -0.13 -0.55 8.25 7.87 3hiyA1 ILE 39 HA -0.22 0.06 0.40 -0.75 4.18 3.66 3hiyA1 ILE 39 HB -0.36 0.08 0.04 -0.04 1.89 1.61 3hiyA1 ILE 39 HG12 -0.36 0.11 -0.10 -0.04 1.49 1.10 3hiyA1 ILE 39 HG13 -0.22 0.05 0.03 -0.04 1.21 1.04 3hiyA1 ILE 39 HG23 -1.05 -0.06 -0.28 -0.04 0.93 -0.50 3hiyA1 ILE 39 HD13 -0.39 -0.06 -0.12 -0.04 0.88 0.27 3hiyA1 GLY 40 H 0.08 0.44 -0.35 -0.55 8.43 8.05 3hiyA1 GLY 40 HA2 0.41 -0.05 0.17 -0.51 4.01 4.03 3hiyA1 GLY 40 HA3 0.24 -0.02 0.19 -0.51 4.01 3.91 3hiyA1 LEU 42 HA -0.03 -0.16 0.31 -0.75 4.35 3.73 3hiyA1 LEU 42 HB2 -0.09 0.17 -0.00 -0.04 1.64 1.68 3hiyA1 LEU 42 HB3 -0.06 -0.12 0.05 -0.04 1.64 1.47 3hiyA1 LEU 42 HG -0.06 0.27 0.17 -0.04 1.64 1.97 3hiyA1 LEU 42 HD13 -0.10 -0.03 0.02 -0.04 0.93 0.79 3hiyA1 LEU 42 HD23 -0.04 -0.05 0.07 -0.04 0.89 0.82 3hiyA1 ALA 43 H 0.01 0.56 -0.86 -0.55 8.40 7.57 3hiyA1 ALA 43 HA -0.02 0.05 0.64 -0.75 4.34 4.27 3hiyA1 ALA 43 HB3 0.07 0.00 -0.05 -0.04 1.41 1.39 3hiyA1 VAL 44 H 0.04 0.57 0.30 -0.55 8.24 8.60 3hiyA1 VAL 44 HA -0.03 0.16 0.90 -0.75 4.13 4.40 3hiyA1 VAL 44 HB -0.03 -0.09 0.04 -0.04 2.12 2.00 3hiyA1 VAL 44 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.70 3hiyA1 VAL 44 HG23 0.11 0.03 -0.15 -0.04 0.95 0.91 3hiyA1 ASN 45 H 0.03 0.11 0.15 -0.55 8.53 8.28 3hiyA1 ASN 45 HA 0.05 0.15 0.68 -0.75 4.76 4.89 3hiyA1 ASN 45 HB2 0.08 -0.03 0.15 -0.04 2.88 3.04 3hiyA1 ASN 45 HB3 0.06 -0.02 0.08 -0.04 2.79 2.87 3hiyA1 ASN 45 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 3hiyA1 ASN 45 HD22 0.03 -0.03 0.02 -0.04 7.74 7.71 3hiyA1 LYS 46 H 0.06 0.17 0.15 -0.55 8.42 8.24 3hiyA1 LYS 46 HA 0.07 0.07 0.33 -0.75 4.32 4.03 3hiyA1 LYS 46 HB2 0.09 -0.10 -0.28 -0.04 1.87 1.54 3hiyA1 LYS 46 HB3 0.07 0.03 0.11 -0.04 1.79 1.97 3hiyA1 LYS 46 HG2 0.05 0.03 0.06 -0.04 1.46 1.56 3hiyA1 LYS 46 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.41 3hiyA1 LYS 46 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 3hiyA1 LYS 46 HD3 0.05 0.06 -0.00 -0.04 1.68 1.75 3hiyA1 LYS 46 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 3hiyA1 LYS 46 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 3hiyA1 ALA 47 H 0.08 0.14 -0.24 -0.55 8.40 7.82 3hiyA1 ALA 47 HA 0.12 0.16 0.52 -0.75 4.34 4.39 3hiyA1 ALA 47 HB3 0.08 0.04 0.04 -0.04 1.41 1.53 3hiyA1 HIS 48 H 0.11 0.64 0.42 -0.55 8.41 9.03 3hiyA1 HIS 48 HA 0.01 0.11 0.67 -0.75 4.63 4.66 3hiyA1 HIS 48 HB2 -0.00 0.11 -0.14 -0.04 3.26 3.19 3hiyA1 HIS 48 HB3 -0.05 -0.12 0.03 -0.04 3.20 3.02 3hiyA1 HIS 48 HD2 0.00 0.03 0.02 -0.04 6.97 6.98 3hiyA1 HIS 48 HE1 -0.02 -0.05 -0.13 -0.04 7.75 7.51 3hiyA1 VAL 49 H -0.51 0.24 0.12 -0.55 8.24 7.54 3hiyA1 VAL 49 HA -0.09 0.25 0.98 -0.75 4.13 4.52 3hiyA1 VAL 49 HB -0.10 0.01 0.02 -0.04 2.12 2.00 3hiyA1 VAL 49 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.65 3hiyA1 VAL 49 HG23 0.02 0.00 -0.33 -0.04 0.95 0.60 3hiyA1 GLU 50 H -0.03 0.57 0.26 -0.55 8.60 8.85 3hiyA1 GLU 50 HA -0.04 0.17 1.02 -0.75 4.29 4.69 3hiyA1 GLU 50 HB2 0.09 -0.02 -0.18 -0.04 2.09 1.94 3hiyA1 GLU 50 HB3 0.03 -0.10 0.05 -0.04 1.99 1.93 3hiyA1 GLU 50 HG2 0.07 0.16 -0.01 -0.04 2.34 2.52 3hiyA1 GLU 50 HG3 0.08 0.04 0.08 -0.04 2.34 2.50 3hiyA1 LEU 51 H 0.04 0.16 0.14 -0.55 8.37 8.16 3hiyA1 LEU 51 HA 0.07 0.23 0.67 -0.75 4.35 4.56 3hiyA1 LEU 51 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 3hiyA1 LEU 51 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.63 3hiyA1 LEU 51 HG 0.02 0.09 0.02 -0.04 1.64 1.73 3hiyA1 LEU 51 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 3hiyA1 LEU 51 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 3hiyA1 PHE 52 H -0.03 0.85 0.33 -0.55 8.34 8.94 3hiyA1 PHE 52 HA 0.01 0.14 0.17 -0.75 4.62 4.19 3hiyA1 PHE 52 HB2 -0.03 -0.02 0.04 -0.04 3.15 3.10 3hiyA1 PHE 52 HB3 -0.02 0.11 -0.08 -0.04 3.06 3.02 3hiyA1 PHE 52 HD2 -0.06 0.05 -0.21 -0.04 7.28 7.02 3hiyA1 PHE 52 HE2 -0.08 0.01 -0.41 -0.04 7.38 6.86 3hiyA1 PHE 52 HZ -0.07 0.05 -0.16 -0.04 7.32 7.11 3hiyA1 GLY 53 H 0.21 0.15 0.11 -0.55 8.43 8.35 3hiyA1 GLY 53 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 3hiyA1 GLY 53 HA3 -0.15 0.09 0.50 -0.51 4.01 3.94 3hiyA1 SER 54 H -0.01 0.20 0.14 -0.55 8.46 8.24 3hiyA1 SER 54 HA 0.08 -0.00 0.10 -0.75 4.49 3.91 3hiyA1 SER 54 HB2 0.02 0.07 -0.63 -0.04 3.95 3.37 3hiyA1 SER 54 HB3 0.08 0.05 0.00 -0.04 3.93 4.02 3hiyA1 HIS 55 H -0.03 0.15 -0.19 -0.55 8.41 7.80 3hiyA1 HIS 55 HA 0.05 0.10 0.30 -0.75 4.63 4.33 3hiyA1 HIS 55 HB2 0.00 0.01 0.02 -0.04 3.26 3.25 3hiyA1 HIS 55 HB3 0.04 0.02 -0.00 -0.04 3.20 3.21 3hiyA1 HIS 55 HD2 0.26 -0.00 -0.04 -0.04 6.97 7.14 3hiyA1 HIS 55 HE1 0.06 0.32 -0.35 -0.04 7.75 7.74 3hiyA1 VAL 56 H 0.08 0.38 -0.63 -0.55 8.24 7.52 3hiyA1 VAL 56 HA 0.07 0.20 0.80 -0.75 4.13 4.44 3hiyA1 VAL 56 HB 0.10 -0.06 -0.13 -0.04 2.12 1.98 3hiyA1 VAL 56 HG13 0.07 0.04 -0.29 -0.04 0.97 0.74 3hiyA1 VAL 56 HG23 0.09 0.05 -0.29 -0.04 0.95 0.77 3hiyA1 SER 57 H 0.04 0.27 0.01 -0.55 8.46 8.23 3hiyA1 SER 57 HA -0.08 0.06 0.40 -0.75 4.49 4.12 3hiyA1 SER 57 HB2 -0.13 0.06 -0.13 -0.04 3.95 3.71 3hiyA1 SER 57 HB3 0.10 -0.05 0.03 -0.04 3.93 3.97 3hiyA1 GLY 58 H -0.05 0.74 -0.25 -0.55 8.43 8.32 3hiyA1 GLY 58 HA2 -0.03 0.02 0.23 -0.51 4.01 3.72 3hiyA1 GLY 58 HA3 -0.13 0.15 0.61 -0.51 4.01 4.14 3hiyA1 PHE 59 H -0.14 -0.01 -0.40 -0.55 8.34 7.24 3hiyA1 PHE 59 HA 0.07 0.22 0.62 -0.75 4.62 4.77 3hiyA1 PHE 59 HB2 0.04 -0.14 0.08 -0.04 3.15 3.08 3hiyA1 PHE 59 HB3 0.05 0.02 0.06 -0.04 3.06 3.15 3hiyA1 PHE 59 HD2 0.07 -0.04 -0.09 -0.04 7.28 7.19 3hiyA1 PHE 59 HE2 0.07 -0.06 -0.23 -0.04 7.38 7.12 3hiyA1 PHE 59 HZ 0.01 0.01 -0.10 -0.04 7.32 7.19 3hiyA1 CYS 60 H 0.05 0.52 -0.57 -0.55 8.50 7.95 3hiyA1 CYS 60 HA 0.01 0.08 0.95 -0.75 4.58 4.86 3hiyA1 CYS 60 HB2 -0.30 0.13 -0.01 -0.04 2.97 2.75 3hiyA1 CYS 60 HB3 -0.26 -0.26 -0.39 -0.04 2.97 2.03 3hiyA1 THR 61 H -0.00 -0.02 0.18 -0.55 8.28 7.88 3hiyA1 THR 61 HA -0.06 0.59 0.85 -0.75 4.39 5.01 3hiyA1 THR 61 HB 0.09 0.12 0.19 -0.04 4.32 4.69 3hiyA1 THR 61 HG23 0.24 0.02 -0.05 -0.04 1.22 1.39 3hiyA1 PRO 62 HA -0.21 0.11 0.47 -0.51 4.44 4.30 3hiyA1 PRO 62 HB2 -0.29 -0.00 0.08 -0.04 2.28 2.03 3hiyA1 PRO 62 HB3 -0.25 0.04 0.07 -0.04 2.02 1.83 3hiyA1 PRO 62 HG2 -0.73 -0.01 0.02 -0.04 2.03 1.26 3hiyA1 PRO 62 HG3 -0.24 0.15 0.06 -0.04 2.03 1.96 3hiyA1 PRO 62 HD2 -0.16 -0.01 0.22 -0.04 3.68 3.69 3hiyA1 PRO 62 HD3 -0.16 0.39 0.23 -0.04 3.65 4.07 3hiyA1 HIS 63 H -0.11 -0.02 -0.49 -0.55 8.41 7.24 3hiyA1 HIS 63 HA 0.06 0.22 0.74 -0.75 4.63 4.90 3hiyA1 HIS 63 HB2 0.05 -0.04 -0.02 -0.04 3.26 3.21 3hiyA1 HIS 63 HB3 0.04 -0.00 0.08 -0.04 3.20 3.28 3hiyA1 HIS 63 HD2 0.05 0.01 -0.01 -0.04 6.97 6.98 3hiyA1 HIS 63 HE1 0.02 0.00 -0.05 -0.04 7.75 7.67 3hiyA1 SER 64 H 0.04 0.31 -0.19 -0.55 8.46 8.07 3hiyA1 SER 64 HA 0.06 -0.03 0.52 -0.75 4.49 4.29 3hiyA1 SER 64 HB2 -0.23 0.15 0.11 -0.04 3.95 3.94 3hiyA1 SER 64 HB3 -0.10 -0.07 0.11 -0.04 3.93 3.84 3hiyA1 ASP 65 H 0.07 -0.02 0.18 -0.55 8.40 8.08 3hiyA1 ASP 65 HA 0.15 0.14 0.57 -0.75 4.63 4.73 3hiyA1 ASP 65 HB2 0.17 0.15 0.04 -0.04 2.71 3.02 3hiyA1 ASP 65 HB3 0.14 0.01 0.10 -0.04 2.70 2.91 3hiyA1 ALA 66 H -0.02 0.86 0.35 -0.55 8.40 9.04 3hiyA1 ALA 66 HA 0.10 0.09 0.99 -0.75 4.34 4.77 3hiyA1 ALA 66 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 3hiyA1 ASP 67 H -0.17 0.23 0.12 -0.55 8.40 8.03 3hiyA1 ASP 67 HA -0.33 0.25 0.93 -0.75 4.63 4.72 3hiyA1 ASP 67 HB2 -1.11 -0.07 -0.25 -0.04 2.71 1.24 3hiyA1 ASP 67 HB3 -1.59 0.02 -0.07 -0.04 2.70 1.02 3hiyA1 ILE 68 H -0.12 0.80 0.38 -0.55 8.25 8.76 3hiyA1 ILE 68 HA 0.12 0.26 1.04 -0.75 4.18 4.83 3hiyA1 ILE 68 HB -0.04 0.03 0.01 -0.04 1.89 1.84 3hiyA1 ILE 68 HG12 -0.03 -0.01 -0.29 -0.04 1.49 1.13 3hiyA1 ILE 68 HG13 -0.09 -0.14 -0.88 -0.04 1.21 0.05 3hiyA1 ILE 68 HG23 0.00 -0.01 -0.29 -0.04 0.93 0.59 3hiyA1 ILE 68 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.60 3hiyA1 SER 69 H 0.20 0.93 0.34 -0.55 8.46 9.38 3hiyA1 SER 69 HA -0.00 0.14 0.88 -0.75 4.49 4.76 3hiyA1 SER 69 HB2 -0.34 -0.02 -0.00 -0.04 3.95 3.55 3hiyA1 SER 69 HB3 -0.07 0.06 0.15 -0.04 3.93 4.03 3hiyA1 LEU 70 H -0.13 0.97 0.48 -0.55 8.37 9.14 3hiyA1 LEU 70 HA -0.08 0.35 1.09 -0.75 4.35 4.95 3hiyA1 LEU 70 HB2 -0.23 -0.02 -0.02 -0.04 1.64 1.33 3hiyA1 LEU 70 HB3 -0.21 -0.03 0.03 -0.04 1.64 1.40 3hiyA1 LEU 70 HG -0.01 -0.02 -0.24 -0.04 1.64 1.33 3hiyA1 LEU 70 HD13 0.02 0.06 0.01 -0.04 0.93 0.98 3hiyA1 LEU 70 HD23 -0.28 0.00 -0.10 -0.04 0.89 0.47 3hiyA1 THR 71 H -0.04 0.70 0.40 -0.55 8.28 8.79 3hiyA1 THR 71 HA -0.44 0.12 0.76 -0.75 4.39 4.07 3hiyA1 THR 71 HB -0.47 -0.01 0.13 -0.04 4.32 3.93 3hiyA1 THR 71 HG23 -0.78 -0.03 -0.18 -0.04 1.22 0.19 3hiyA1 TYR 72 H -0.45 0.13 0.18 -0.55 8.29 7.60 3hiyA1 TYR 72 HA 0.04 0.40 0.62 -0.75 4.56 4.87 3hiyA1 TYR 72 HB2 0.05 0.03 0.10 -0.04 3.06 3.19 3hiyA1 TYR 72 HB3 0.02 0.03 -0.27 -0.04 2.98 2.72 3hiyA1 TYR 72 HD2 0.02 0.19 -0.25 -0.04 7.15 7.07 3hiyA1 TYR 72 HE2 0.08 0.04 -0.11 -0.04 6.85 6.82 3hiyA1 ARG 73 H 0.25 0.53 0.10 -0.55 8.46 8.79 3hiyA1 ARG 73 HA 0.09 0.00 0.43 -0.75 4.34 4.11 3hiyA1 ARG 73 HB2 0.11 -0.00 -0.12 -0.04 1.90 1.85 3hiyA1 ARG 73 HB3 0.14 -0.00 0.05 -0.04 1.80 1.95 3hiyA1 ARG 73 HG2 0.09 0.01 -0.07 -0.04 1.67 1.65 3hiyA1 ARG 73 HG3 0.07 -0.01 0.01 -0.04 1.67 1.70 3hiyA1 ARG 73 HD2 0.06 -0.00 -0.03 -0.04 3.22 3.21 3hiyA1 ARG 73 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 3hiyA1 ASN 74 H 0.07 0.12 0.21 -0.55 8.53 8.38 3hiyA1 ASN 74 HA 0.05 0.03 0.33 -0.75 4.76 4.41 3hiyA1 ASN 74 HB2 0.15 0.16 -0.06 -0.04 2.88 3.10 3hiyA1 ASN 74 HB3 0.11 -0.02 0.18 -0.04 2.79 3.01 3hiyA1 ASN 74 HD21 0.08 -0.01 -0.05 -0.04 7.03 7.00 3hiyA1 ASN 74 HD22 0.12 0.05 -0.10 -0.04 7.74 7.77 3hiyA1 PHE 75 H -0.06 0.37 -0.33 -0.55 8.34 7.78 3hiyA1 PHE 75 HA -0.43 0.08 0.56 -0.75 4.62 4.07 3hiyA1 PHE 75 HB2 -1.57 -0.04 0.08 -0.04 3.15 1.58 3hiyA1 PHE 75 HB3 -0.46 0.08 0.15 -0.04 3.06 2.78 3hiyA1 PHE 75 HD2 -0.30 0.04 -0.09 -0.04 7.28 6.88 3hiyA1 PHE 75 HE2 -0.16 0.03 -0.13 -0.04 7.38 7.08 3hiyA1 PHE 75 HZ -0.22 0.05 -0.01 -0.04 7.32 7.10 3hiyA1 SER 76 H -0.77 0.25 0.15 -0.55 8.46 7.55 3hiyA1 SER 76 HA -0.70 0.20 0.69 -0.75 4.49 3.92 3hiyA1 SER 76 HB2 -0.08 0.15 -0.12 -0.04 3.95 3.85 3hiyA1 SER 76 HB3 -0.15 0.02 0.06 -0.04 3.93 3.83 3hiyA1 PRO 77 HA -0.38 0.14 0.52 -0.51 4.44 4.20 3hiyA1 PRO 77 HB2 -1.07 0.06 0.00 -0.04 2.28 1.23 3hiyA1 PRO 77 HB3 -0.36 0.03 0.15 -0.04 2.02 1.80 3hiyA1 PRO 77 HG2 -1.53 0.05 0.08 -0.04 2.03 0.59 3hiyA1 PRO 77 HG3 -0.44 0.03 0.08 -0.04 2.03 1.66 3hiyA1 PRO 77 HD2 -0.55 0.13 0.23 -0.04 3.68 3.46 3hiyA1 PRO 77 HD3 -0.70 0.17 0.07 -0.04 3.65 3.15 3hiyA1 TRP 78 H -0.58 0.07 -0.27 -0.55 7.97 6.64 3hiyA1 TRP 78 HA 0.05 0.17 0.46 -0.75 4.62 4.55 3hiyA1 TRP 78 HB2 0.11 0.01 -0.07 -0.04 3.23 3.24 3hiyA1 TRP 78 HB3 0.11 0.03 0.07 -0.04 3.23 3.40 3hiyA1 TRP 78 HD1 -0.02 0.03 0.00 -0.04 7.22 7.18 3hiyA1 TRP 78 HE1 0.02 0.02 0.02 -0.04 10.20 10.22 3hiyA1 TRP 78 HE3 -0.07 0.07 -0.03 -0.04 7.59 7.52 3hiyA1 TRP 78 HZ2 0.18 -0.01 -0.00 -0.04 7.44 7.57 3hiyA1 TRP 78 HZ3 -0.52 0.03 -0.01 -0.04 7.13 6.58 3hiyA1 TRP 78 HH2 0.06 -0.03 -0.02 -0.04 7.19 7.16 3hiyA1 LEU 79 H -0.01 0.23 -0.32 -0.55 8.37 7.72 3hiyA1 LEU 79 HA 0.01 0.15 0.52 -0.75 4.35 4.27 3hiyA1 LEU 79 HB2 -0.15 0.08 0.05 -0.04 1.64 1.58 3hiyA1 LEU 79 HB3 -0.34 -0.05 0.11 -0.04 1.64 1.31 3hiyA1 LEU 79 HG 0.04 -0.11 -0.06 -0.04 1.64 1.47 3hiyA1 LEU 79 HD13 -0.13 0.01 0.01 -0.04 0.93 0.78 3hiyA1 LEU 79 HD23 0.06 0.03 -0.24 -0.04 0.89 0.70 3hiyA1 GLN 80 H 0.05 0.17 -0.40 -0.55 8.47 7.74 3hiyA1 GLN 80 HA 0.01 -0.05 0.44 -0.75 4.36 4.01 3hiyA1 GLN 80 HB2 0.02 -0.01 0.10 -0.04 2.15 2.23 3hiyA1 GLN 80 HB3 0.05 0.12 0.11 -0.04 2.02 2.25 3hiyA1 GLN 80 HG2 0.06 -0.00 -0.14 -0.04 2.40 2.28 3hiyA1 GLN 80 HG3 0.04 -0.01 0.03 -0.04 2.39 2.40 3hiyA1 GLN 80 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 3hiyA1 GLN 80 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.61 3hiyA1 GLY 81 H 0.04 0.07 0.11 -0.55 8.43 8.11 3hiyA1 GLY 81 HA2 0.14 0.02 0.24 -0.51 4.01 3.91 3hiyA1 GLY 81 HA3 0.42 0.24 0.72 -0.51 4.01 4.89 3hiyA1 GLU 83 HA -0.05 -0.01 -0.04 -0.75 4.29 3.43 3hiyA1 GLU 83 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 3hiyA1 GLU 83 HB3 -0.01 0.04 0.28 -0.04 1.99 2.26 3hiyA1 GLU 83 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 3hiyA1 GLU 83 HG3 -0.02 -0.02 -0.25 -0.04 2.34 2.01 3hiyA1 ARG 84 H -0.12 0.29 0.23 -0.55 8.46 8.31 3hiyA1 ARG 84 HA -0.05 0.06 0.43 -0.75 4.34 4.03 3hiyA1 ARG 84 HB2 -0.04 0.03 0.12 -0.04 1.90 1.96 3hiyA1 ARG 84 HB3 -0.02 0.00 0.12 -0.04 1.80 1.85 3hiyA1 ARG 84 HG2 -0.04 0.05 0.20 -0.04 1.67 1.84 3hiyA1 ARG 84 HG3 0.01 0.04 0.14 -0.04 1.67 1.82 3hiyA1 ARG 84 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 3hiyA1 ARG 84 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.06 3hiyA1 VAL 85 H -0.22 0.19 -0.08 -0.55 8.24 7.58 3hiyA1 VAL 85 HA -0.12 0.14 0.65 -0.75 4.13 4.05 3hiyA1 VAL 85 HB -0.30 0.14 0.10 -0.04 2.12 2.03 3hiyA1 VAL 85 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 3hiyA1 VAL 85 HG23 -0.52 0.00 0.01 -0.04 0.95 0.40 3hiyA1 ASP 86 H -0.11 0.12 -0.15 -0.55 8.40 7.71 3hiyA1 ASP 86 HA -0.01 0.04 0.46 -0.75 4.63 4.37 3hiyA1 ASP 86 HB2 -0.04 0.15 0.05 -0.04 2.71 2.83 3hiyA1 ASP 86 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.67 3hiyA1 GLU 87 H -0.04 0.48 -0.27 -0.55 8.60 8.22 3hiyA1 GLU 87 HA 0.01 0.04 0.39 -0.75 4.29 3.98 3hiyA1 GLU 87 HB2 -0.02 0.16 0.10 -0.04 2.09 2.30 3hiyA1 GLU 87 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 3hiyA1 GLU 87 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3hiyA1 GLU 87 HG3 -0.00 -0.00 -0.04 -0.04 2.34 2.26 3hiyA1 GLN 88 H -0.04 0.41 -0.11 -0.55 8.47 8.17 3hiyA1 GLN 88 HA -0.05 0.02 0.52 -0.75 4.36 4.09 3hiyA1 GLN 88 HB2 -0.06 0.20 0.28 -0.04 2.15 2.53 3hiyA1 GLN 88 HB3 -0.05 0.13 0.15 -0.04 2.02 2.20 3hiyA1 GLN 88 HG2 -0.07 -0.01 -0.03 -0.04 2.40 2.25 3hiyA1 GLN 88 HG3 -0.08 -0.03 0.05 -0.04 2.39 2.29 3hiyA1 GLN 88 HE21 -0.06 -0.03 0.00 -0.04 6.97 6.84 3hiyA1 GLN 88 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 3hiyA1 ASN 89 H -0.03 0.58 -0.22 -0.55 8.53 8.32 3hiyA1 ASN 89 HA -0.10 0.00 0.54 -0.75 4.76 4.45 3hiyA1 ASN 89 HB2 0.03 0.13 0.17 -0.04 2.88 3.17 3hiyA1 ASN 89 HB3 0.04 -0.04 0.01 -0.04 2.79 2.77 3hiyA1 ASN 89 HD21 0.19 -0.07 -0.08 -0.04 7.03 7.03 3hiyA1 ASN 89 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.70 3hiyA1 ASN 90 H 0.02 0.41 -0.13 -0.55 8.53 8.28 3hiyA1 ASN 90 HA 0.15 0.01 0.50 -0.75 4.76 4.66 3hiyA1 ASN 90 HB2 0.10 -0.04 0.13 -0.04 2.88 3.03 3hiyA1 ASN 90 HB3 0.05 0.14 0.25 -0.04 2.79 3.18 3hiyA1 ASN 90 HD21 0.10 -0.06 -0.08 -0.04 7.03 6.94 3hiyA1 ASN 90 HD22 0.06 0.05 -0.06 -0.04 7.74 7.75 3hiyA1 LYS 91 H -0.01 0.48 -0.15 -0.55 8.42 8.19 3hiyA1 LYS 91 HA -0.01 -0.01 0.52 -0.75 4.32 4.07 3hiyA1 LYS 91 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.86 3hiyA1 LYS 91 HB3 -0.04 0.14 0.22 -0.04 1.79 2.07 3hiyA1 LYS 91 HG2 -0.05 0.04 -0.13 -0.04 1.46 1.29 3hiyA1 LYS 91 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 3hiyA1 LYS 91 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 3hiyA1 LYS 91 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 3hiyA1 LYS 91 HE2 -0.04 0.06 0.05 -0.04 2.99 3.02 3hiyA1 LYS 91 HE3 -0.03 -0.05 0.00 -0.04 2.99 2.87 3hiyA1 ARG 92 H -0.10 0.34 -0.26 -0.55 8.46 7.90 3hiyA1 ARG 92 HA -0.09 0.09 0.33 -0.75 4.34 3.91 3hiyA1 ARG 92 HB2 -0.16 0.16 0.17 -0.04 1.90 2.03 3hiyA1 ARG 92 HB3 -0.17 -0.09 0.05 -0.04 1.80 1.56 3hiyA1 ARG 92 HG2 -0.24 -0.00 0.01 -0.04 1.67 1.40 3hiyA1 ARG 92 HG3 -0.24 0.30 0.05 -0.04 1.67 1.74 3hiyA1 ARG 92 HD2 -0.86 -0.04 -0.04 -0.04 3.22 2.24 3hiyA1 ARG 92 HD3 -0.78 -0.05 -0.04 -0.04 3.22 2.31 3hiyA1 THR 94 HA -0.19 -0.12 0.31 -0.75 4.39 3.64 3hiyA1 THR 94 HB -0.04 0.13 0.12 -0.04 4.32 4.49 3hiyA1 THR 94 HG23 0.03 -0.04 -0.10 -0.04 1.22 1.07 3hiyA1 ARG 95 H -0.06 0.62 -0.56 -0.55 8.46 7.90 3hiyA1 ARG 95 HA -0.04 -0.05 0.45 -0.75 4.34 3.95 3hiyA1 ARG 95 HB2 -0.04 0.03 0.14 -0.04 1.90 2.00 3hiyA1 ARG 95 HB3 -0.02 0.11 0.14 -0.04 1.80 1.99 3hiyA1 ARG 95 HG2 -0.05 -0.00 -0.09 -0.04 1.67 1.49 3hiyA1 ARG 95 HG3 -0.04 -0.11 0.07 -0.04 1.67 1.55 3hiyA1 ARG 95 HD2 -0.03 -0.11 0.05 -0.04 3.22 3.09 3hiyA1 ARG 95 HD3 -0.03 0.16 0.15 -0.04 3.22 3.46 3hiyA1 PHE 96 H 0.06 0.62 0.28 -0.55 8.34 8.74 3hiyA1 PHE 96 HA -0.07 0.13 0.28 -0.75 4.62 4.20 3hiyA1 PHE 96 HB2 -0.08 0.12 0.01 -0.04 3.15 3.16 3hiyA1 PHE 96 HB3 -0.11 -0.05 -0.10 -0.04 3.06 2.75 3hiyA1 PHE 96 HD2 -0.01 0.01 -0.25 -0.04 7.28 7.00 3hiyA1 PHE 96 HE2 0.16 0.02 -0.15 -0.04 7.38 7.37 3hiyA1 PHE 96 HZ 0.13 -0.04 -0.10 -0.04 7.32 7.26 3hiyA1 GLY 97 H 0.04 0.19 -0.29 -0.55 8.43 7.82 3hiyA1 GLY 97 HA2 0.06 -0.01 0.29 -0.51 4.01 3.83 3hiyA1 GLY 97 HA3 0.03 0.06 0.21 -0.51 4.01 3.80 3hiyA1 LYS 98 H -0.05 0.48 -0.25 -0.55 8.42 8.04 3hiyA1 LYS 98 HA -0.05 -0.01 0.36 -0.75 4.32 3.87 3hiyA1 LYS 98 HB2 -0.05 0.11 0.12 -0.04 1.87 2.01 3hiyA1 LYS 98 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 3hiyA1 LYS 98 HG2 -0.01 0.32 0.05 -0.04 1.46 1.77 3hiyA1 LYS 98 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.31 3hiyA1 LYS 98 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.60 3hiyA1 LYS 98 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.54 3hiyA1 LYS 98 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 3hiyA1 LYS 98 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3hiyA1 GLU 99 H -0.16 0.75 -0.04 -0.55 8.60 8.61 3hiyA1 GLU 99 HA -0.13 -0.00 0.56 -0.75 4.29 3.96 3hiyA1 GLU 99 HB2 -0.27 0.10 0.05 -0.04 2.09 1.93 3hiyA1 GLU 99 HB3 -0.18 -0.03 0.08 -0.04 1.99 1.82 3hiyA1 GLU 99 HG2 -0.10 0.14 -0.02 -0.04 2.34 2.32 3hiyA1 GLU 99 HG3 -0.09 0.04 -0.26 -0.04 2.34 1.99 3hiyA1 ALA 100 H -0.32 0.45 -0.32 -0.55 8.40 7.66 3hiyA1 ALA 100 HA -0.44 0.02 0.42 -0.75 4.34 3.57 3hiyA1 ALA 100 HB3 -0.53 -0.00 -0.01 -0.04 1.41 0.82 3hiyA1 SER 101 H -0.15 0.44 -0.03 -0.55 8.46 8.17 3hiyA1 SER 101 HA -0.10 0.00 0.54 -0.75 4.49 4.18 3hiyA1 SER 101 HB2 -0.06 0.09 0.07 -0.04 3.95 4.00 3hiyA1 SER 101 HB3 -0.05 -0.09 0.00 -0.04 3.93 3.76 3hiyA1 ALA 102 H -0.12 0.31 -0.42 -0.55 8.40 7.63 3hiyA1 ALA 102 HA -0.07 -0.05 0.21 -0.75 4.34 3.68 3hiyA1 ALA 102 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 3hiyA1 GLY 104 HA2 -0.07 0.03 0.06 -0.51 4.01 3.52 3hiyA1 GLY 104 HA3 -0.07 -0.13 0.26 -0.51 4.01 3.56 3hiyA1 GLU 106 HA 0.02 -0.09 0.16 -0.75 4.29 3.62 3hiyA1 GLU 106 HB2 0.06 0.13 0.11 -0.04 2.09 2.35 3hiyA1 GLU 106 HB3 0.05 -0.10 -0.00 -0.04 1.99 1.90 3hiyA1 GLU 106 HG2 0.01 0.14 0.06 -0.04 2.34 2.51 3hiyA1 GLU 106 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 3hiyA1 ASP 107 H 0.05 0.10 0.11 -0.55 8.40 8.11 3hiyA1 ASP 107 HA 0.06 0.00 0.31 -0.75 4.63 4.25 3hiyA1 ASP 107 HB2 0.12 0.03 -0.11 -0.04 2.71 2.71 3hiyA1 ASP 107 HB3 0.09 -0.02 0.12 -0.04 2.70 2.85 3hiyA1 VAL 108 H 0.07 0.01 -0.25 -0.55 8.24 7.51 3hiyA1 VAL 108 HA 0.21 0.26 0.62 -0.75 4.13 4.46 3hiyA1 VAL 108 HB 0.03 -0.08 0.08 -0.04 2.12 2.11 3hiyA1 VAL 108 HG13 0.09 0.03 -0.11 -0.04 0.97 0.95 3hiyA1 VAL 108 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 3hiyA1 ARG 109 H 0.18 0.64 0.40 -0.55 8.46 9.13 3hiyA1 ARG 109 HA 0.11 0.08 0.86 -0.75 4.34 4.63 3hiyA1 ARG 109 HB2 0.11 0.08 0.14 -0.04 1.90 2.19 3hiyA1 ARG 109 HB3 0.09 -0.08 -0.04 -0.04 1.80 1.73 3hiyA1 ARG 109 HG2 0.06 -0.06 -0.01 -0.04 1.67 1.62 3hiyA1 ARG 109 HG3 0.08 0.15 -0.41 -0.04 1.67 1.45 3hiyA1 ARG 109 HD2 0.08 0.08 -0.06 -0.04 3.22 3.29 3hiyA1 ARG 109 HD3 0.05 -0.08 -0.04 -0.04 3.22 3.11 3hiyA1 TYR 110 H 0.19 0.19 0.14 -0.55 8.29 8.26 3hiyA1 TYR 110 HA 0.07 0.24 1.10 -0.75 4.56 5.21 3hiyA1 TYR 110 HB2 0.07 -0.02 0.07 -0.04 3.06 3.14 3hiyA1 TYR 110 HB3 0.04 -0.03 0.20 -0.04 2.98 3.15 3hiyA1 TYR 110 HD2 0.03 0.09 0.02 -0.04 7.15 7.26 3hiyA1 TYR 110 HE2 0.02 -0.05 -0.06 -0.04 6.85 6.72 3hiyA1 ILE 111 H 0.20 0.78 0.36 -0.55 8.25 9.03 3hiyA1 ILE 111 HA -0.12 0.12 0.91 -0.75 4.18 4.34 3hiyA1 ILE 111 HB 0.03 -0.03 0.09 -0.04 1.89 1.93 3hiyA1 ILE 111 HG12 0.04 0.00 -0.20 -0.04 1.49 1.29 3hiyA1 ILE 111 HG13 0.09 0.12 -0.07 -0.04 1.21 1.31 3hiyA1 ILE 111 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 3hiyA1 ILE 111 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 3hiyA1 ARG 112 H -0.21 0.19 0.16 -0.55 8.46 8.05 3hiyA1 ARG 112 HA -0.11 0.08 0.75 -0.75 4.34 4.30 3hiyA1 ARG 112 HB2 -0.18 -0.01 0.22 -0.04 1.90 1.89 3hiyA1 ARG 112 HB3 -0.09 0.00 0.08 -0.04 1.80 1.75 3hiyA1 ARG 112 HG2 -0.52 0.04 -0.05 -0.04 1.67 1.10 3hiyA1 ARG 112 HG3 -0.25 0.01 0.03 -0.04 1.67 1.41 3hiyA1 ARG 112 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.11 3hiyA1 ARG 112 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3hiyA1 ALA 113 H 0.01 0.19 0.02 -0.55 8.40 8.06 3hiyA1 ALA 113 HA -0.01 0.22 0.82 -0.75 4.34 4.62 3hiyA1 ALA 113 HB3 0.00 0.05 -0.15 -0.04 1.41 1.27 3hiyA1 ARG 114 H 0.01 0.18 0.06 -0.55 8.46 8.15 3hiyA1 ARG 114 HA 0.01 0.10 0.46 -0.75 4.34 4.16 3hiyA1 ARG 114 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 3hiyA1 ARG 114 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 3hiyA1 ARG 114 HG2 0.01 0.02 0.05 -0.04 1.67 1.72 3hiyA1 ARG 114 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 3hiyA1 ARG 114 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3hiyA1 ARG 114 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3hiyA1 ILE 115 H 0.02 0.08 -1.84 -0.55 8.25 5.96 3hiyA1 ILE 115 HA 0.02 0.10 0.42 -0.75 4.18 3.96 3hiyA1 ILE 115 HB 0.01 0.18 -0.26 -0.04 1.89 1.78 3hiyA1 ILE 115 HG12 0.02 0.05 -0.20 -0.04 1.49 1.32 3hiyA1 ILE 115 HG13 0.01 0.05 0.01 -0.04 1.21 1.24 3hiyA1 ILE 115 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.74 3hiyA1 ILE 115 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 3hiyA1 PRO 116 HA 0.11 0.16 0.85 -0.51 4.44 5.05 3hiyA1 PRO 116 HB2 0.11 -0.00 0.13 -0.04 2.28 2.48 3hiyA1 PRO 116 HB3 0.22 0.08 0.12 -0.04 2.02 2.40 3hiyA1 PRO 116 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 3hiyA1 PRO 116 HG3 0.07 0.05 0.13 -0.04 2.03 2.23 3hiyA1 PRO 116 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 3hiyA1 PRO 116 HD3 0.04 0.21 0.10 -0.04 3.65 3.95 3hiyA1 VAL 117 H 0.16 0.60 0.46 -0.55 8.24 8.90 3hiyA1 VAL 117 HA 0.05 0.25 1.00 -0.75 4.13 4.67 3hiyA1 VAL 117 HB 0.05 0.01 -0.24 -0.04 2.12 1.91 3hiyA1 VAL 117 HG13 0.06 -0.01 0.00 -0.04 0.97 0.98 3hiyA1 VAL 117 HG23 0.03 -0.03 -0.18 -0.04 0.95 0.73 3hiyA1 VAL 118 H 0.02 0.83 0.43 -0.55 8.24 8.96 3hiyA1 VAL 118 HA 0.20 0.30 1.20 -0.75 4.13 5.09 3hiyA1 VAL 118 HB 0.13 -0.06 0.09 -0.04 2.12 2.24 3hiyA1 VAL 118 HG13 0.38 -0.00 -0.27 -0.04 0.97 1.03 3hiyA1 VAL 118 HG23 0.07 -0.03 -0.15 -0.04 0.95 0.80 3hiyA1 GLN 119 H 0.14 0.72 0.41 -0.55 8.47 9.20 3hiyA1 GLN 119 HA -0.16 0.37 1.30 -0.75 4.36 5.11 3hiyA1 GLN 119 HB2 0.14 -0.01 0.17 -0.04 2.15 2.42 3hiyA1 GLN 119 HB3 0.22 0.03 0.10 -0.04 2.02 2.33 3hiyA1 GLN 119 HG2 0.06 -0.04 -0.08 -0.04 2.40 2.30 3hiyA1 GLN 119 HG3 0.09 -0.02 -0.10 -0.04 2.39 2.33 3hiyA1 GLN 119 HE21 0.08 -0.05 -0.06 -0.04 6.97 6.91 3hiyA1 GLN 119 HE22 0.14 -0.05 -0.07 -0.04 7.69 7.68 3hiyA1 PHE 120 H -0.65 0.50 0.39 -0.55 8.34 8.02 3hiyA1 PHE 120 HA 0.02 0.29 0.38 -0.75 4.62 4.56 3hiyA1 PHE 120 HB2 -0.01 0.37 0.01 -0.04 3.15 3.48 3hiyA1 PHE 120 HB3 0.02 -0.07 -0.14 -0.04 3.06 2.83 3hiyA1 PHE 120 HD2 0.04 0.03 -0.62 -0.04 7.28 6.69 3hiyA1 PHE 120 HE2 0.16 -0.06 -0.18 -0.04 7.38 7.25 3hiyA1 PHE 120 HZ 0.05 -0.05 -0.14 -0.04 7.32 7.14 3hiyA1 THR 121 H 0.21 0.68 0.10 -0.55 8.28 8.72 3hiyA1 THR 121 HA 0.07 0.10 0.76 -0.75 4.39 4.56 3hiyA1 THR 121 HB 0.11 0.01 -0.02 -0.04 4.32 4.38 3hiyA1 THR 121 HG23 0.09 0.07 -0.17 -0.04 1.22 1.16 3hiyA1 ASP 122 H 0.11 0.58 0.04 -0.55 8.40 8.58 3hiyA1 ASP 122 HA 0.24 0.10 0.30 -0.75 4.63 4.51 3hiyA1 ASP 122 HB2 0.14 0.11 0.05 -0.04 2.71 2.97 3hiyA1 ASP 122 HB3 0.07 -0.13 0.11 -0.04 2.70 2.71 3hiyA1 GLY 123 H 0.01 0.20 0.06 -0.55 8.43 8.15 3hiyA1 GLY 123 HA2 0.02 0.11 0.37 -0.51 4.01 4.00 3hiyA1 GLY 123 HA3 -0.01 0.31 0.39 -0.51 4.01 4.18 3hiyA1 VAL 124 H 0.02 -0.13 -0.54 -0.55 8.24 7.04 3hiyA1 VAL 124 HA 0.00 0.27 0.93 -0.75 4.13 4.58 3hiyA1 VAL 124 HB -0.00 -0.09 0.03 -0.04 2.12 2.02 3hiyA1 VAL 124 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 3hiyA1 VAL 124 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 3hiyA1 THR 125 H 0.02 -0.04 0.00 -0.55 8.28 7.72 3hiyA1 THR 125 HA 0.02 0.25 0.68 -0.75 4.39 4.59 3hiyA1 THR 125 HB 0.02 0.05 0.09 -0.04 4.32 4.43 3hiyA1 THR 125 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 3hiyA1 GLY 126 H 0.04 0.32 -0.03 -0.55 8.43 8.21 3hiyA1 GLY 126 HA2 0.06 0.13 0.24 -0.51 4.01 3.93 3hiyA1 GLY 126 HA3 0.06 0.09 0.39 -0.51 4.01 4.04 3hiyA1 ILE 127 H 0.05 -0.04 -0.59 -0.55 8.25 7.12 3hiyA1 ILE 127 HA 0.09 0.11 0.40 -0.75 4.18 4.03 3hiyA1 ILE 127 HB 0.00 -0.14 0.00 -0.04 1.89 1.71 3hiyA1 ILE 127 HG12 0.10 0.17 -0.00 -0.04 1.49 1.72 3hiyA1 ILE 127 HG13 0.05 0.04 -0.05 -0.04 1.21 1.21 3hiyA1 ILE 127 HG23 -0.01 0.04 -0.18 -0.04 0.93 0.74 3hiyA1 ILE 127 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 3hiyA1 HIS 128 H 0.14 0.14 0.18 -0.55 8.41 8.32 3hiyA1 HIS 128 HA -0.04 0.21 0.81 -0.75 4.63 4.87 3hiyA1 HIS 128 HB2 0.00 0.06 0.11 -0.04 3.26 3.39 3hiyA1 HIS 128 HB3 -0.01 -0.12 0.13 -0.04 3.20 3.16 3hiyA1 HIS 128 HD2 -0.01 0.03 -0.14 -0.04 6.97 6.80 3hiyA1 HIS 128 HE1 -0.06 -0.08 -0.16 -0.04 7.75 7.41 3hiyA1 CYS 129 H -0.99 0.94 0.47 -0.55 8.50 8.37 3hiyA1 CYS 129 HA -0.40 0.21 1.19 -0.75 4.58 4.83 3hiyA1 CYS 129 HB2 -1.88 0.02 0.07 -0.04 2.97 1.14 3hiyA1 CYS 129 HB3 -0.69 -0.01 -0.06 -0.04 2.97 2.17 3hiyA1 ASP 130 H -0.27 0.62 0.33 -0.55 8.40 8.53 3hiyA1 ASP 130 HA -0.14 0.18 0.87 -0.75 4.63 4.79 3hiyA1 ASP 130 HB2 -0.03 -0.03 -0.05 -0.04 2.71 2.55 3hiyA1 ASP 130 HB3 -0.11 -0.13 0.16 -0.04 2.70 2.58 3hiyA1 VAL 131 H -0.08 0.82 0.35 -0.55 8.24 8.78 3hiyA1 VAL 131 HA -0.07 0.30 1.19 -0.75 4.13 4.79 3hiyA1 VAL 131 HB -0.13 0.02 0.14 -0.04 2.12 2.10 3hiyA1 VAL 131 HG13 -0.49 -0.00 -0.14 -0.04 0.97 0.29 3hiyA1 VAL 131 HG23 0.05 0.00 -0.19 -0.04 0.95 0.77 3hiyA1 SER 132 H -0.03 0.54 0.44 -0.55 8.46 8.87 3hiyA1 SER 132 HA -0.04 0.33 1.00 -0.75 4.49 5.03 3hiyA1 SER 132 HB2 -0.00 0.07 -0.05 -0.04 3.95 3.93 3hiyA1 SER 132 HB3 0.03 0.02 -0.17 -0.04 3.93 3.77 3hiyA1 ILE 133 H -0.03 0.35 0.19 -0.55 8.25 8.21 3hiyA1 ILE 133 HA -0.14 0.33 0.95 -0.75 4.18 4.57 3hiyA1 ILE 133 HB 0.04 0.01 0.19 -0.04 1.89 2.09 3hiyA1 ILE 133 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.46 3hiyA1 ILE 133 HG13 -0.06 0.01 -0.02 -0.04 1.21 1.10 3hiyA1 ILE 133 HG23 0.16 -0.01 -0.05 -0.04 0.93 0.99 3hiyA1 ILE 133 HD13 0.04 -0.00 0.02 -0.04 0.88 0.90 3hiyA1 GLY 134 H -0.36 0.45 0.17 -0.55 8.43 8.14 3hiyA1 GLY 134 HA2 -0.59 0.01 0.20 -0.51 4.01 3.11 3hiyA1 GLY 134 HA3 -0.49 0.05 0.15 -0.51 4.01 3.21 3hiyA1 ASN 135 H -0.25 0.14 -0.21 -0.55 8.53 7.66 3hiyA1 ASN 135 HA -0.20 0.22 0.61 -0.75 4.76 4.64 3hiyA1 ASN 135 HB2 -0.18 0.12 -0.07 -0.04 2.88 2.71 3hiyA1 ASN 135 HB3 -0.81 -0.03 0.09 -0.04 2.79 2.00 3hiyA1 ASN 135 HD21 0.04 0.01 -0.07 -0.04 7.03 6.97 3hiyA1 ASN 135 HD22 0.10 0.09 -0.10 -0.04 7.74 7.79 3hiyA1 ILE 136 H -0.17 0.69 -0.05 -0.55 8.25 8.17 3hiyA1 ILE 136 HA -0.18 0.05 0.11 -0.75 4.18 3.41 3hiyA1 ILE 136 HB -0.14 0.01 0.10 -0.04 1.89 1.82 3hiyA1 ILE 136 HG12 -0.05 0.26 0.10 -0.04 1.49 1.76 3hiyA1 ILE 136 HG13 -0.06 0.02 0.04 -0.04 1.21 1.16 3hiyA1 ILE 136 HG23 -0.06 0.00 -0.04 -0.04 0.93 0.79 3hiyA1 ILE 136 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.61 3hiyA1 GLY 137 H -0.18 0.20 -0.08 -0.55 8.43 7.83 3hiyA1 GLY 137 HA2 -0.14 0.07 0.38 -0.51 4.01 3.81 3hiyA1 GLY 137 HA3 -0.18 0.10 0.22 -0.51 4.01 3.64 3hiyA1 GLY 138 H -0.37 0.21 -0.37 -0.55 8.43 7.36 3hiyA1 GLY 138 HA2 -0.22 0.01 0.41 -0.51 4.01 3.71 3hiyA1 GLY 138 HA3 -0.58 0.07 0.24 -0.51 4.01 3.23 3hiyA1 VAL 139 H -0.47 0.47 -0.14 -0.55 8.24 7.56 3hiyA1 VAL 139 HA -0.07 0.08 0.39 -0.75 4.13 3.78 3hiyA1 VAL 139 HB -0.16 0.06 0.11 -0.04 2.12 2.09 3hiyA1 VAL 139 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 3hiyA1 VAL 139 HG23 -0.29 0.06 -0.13 -0.04 0.95 0.55 3hiyA1 GLU 140 H -0.11 0.55 -0.09 -0.55 8.60 8.40 3hiyA1 GLU 140 HA 0.01 0.04 0.35 -0.75 4.29 3.94 3hiyA1 GLU 140 HB2 -0.04 0.06 0.16 -0.04 2.09 2.22 3hiyA1 GLU 140 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 3hiyA1 GLU 140 HG2 -0.05 0.20 0.09 -0.04 2.34 2.54 3hiyA1 GLU 140 HG3 0.00 -0.02 0.03 -0.04 2.34 2.32 3hiyA1 ASN 141 H -0.09 0.62 -0.02 -0.55 8.53 8.49 3hiyA1 ASN 141 HA 0.26 0.04 0.30 -0.75 4.76 4.60 3hiyA1 ASN 141 HB2 -0.29 -0.02 0.11 -0.04 2.88 2.64 3hiyA1 ASN 141 HB3 -0.30 -0.06 0.10 -0.04 2.79 2.49 3hiyA1 ASN 141 HD21 -0.78 -0.04 -0.11 -0.04 7.03 6.06 3hiyA1 ASN 141 HD22 -0.55 -0.14 -0.03 -0.04 7.74 6.98 3hiyA1 SER 142 H 0.05 0.47 -0.41 -0.55 8.46 8.02 3hiyA1 SER 142 HA 0.16 0.02 0.63 -0.75 4.49 4.55 3hiyA1 SER 142 HB2 0.14 0.28 0.18 -0.04 3.95 4.51 3hiyA1 SER 142 HB3 0.13 -0.01 0.04 -0.04 3.93 4.04 3hiyA1 LYS 143 H 0.07 0.41 -0.08 -0.55 8.42 8.25 3hiyA1 LYS 143 HA 0.05 0.13 0.56 -0.75 4.32 4.30 3hiyA1 LYS 143 HB2 0.04 0.09 0.23 -0.04 1.87 2.19 3hiyA1 LYS 143 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 3hiyA1 LYS 143 HG2 0.04 -0.00 0.03 -0.04 1.46 1.49 3hiyA1 LYS 143 HG3 0.05 0.00 -0.00 -0.04 1.46 1.47 3hiyA1 LYS 143 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 3hiyA1 LYS 143 HD3 0.03 0.02 -0.07 -0.04 1.68 1.61 3hiyA1 LYS 143 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 3hiyA1 LYS 143 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3hiyA1 ILE 144 H 0.10 0.41 -0.08 -0.55 8.25 8.12 3hiyA1 ILE 144 HA -0.02 0.07 0.48 -0.75 4.18 3.96 3hiyA1 ILE 144 HB 0.24 0.04 0.08 -0.04 1.89 2.21 3hiyA1 ILE 144 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.37 3hiyA1 ILE 144 HG13 0.06 0.05 -0.04 -0.04 1.21 1.24 3hiyA1 ILE 144 HG23 -0.55 0.01 -0.14 -0.04 0.93 0.20 3hiyA1 ILE 144 HD13 0.08 -0.05 -0.41 -0.04 0.88 0.46 3hiyA1 LEU 145 H 0.16 0.35 -0.26 -0.55 8.37 8.07 3hiyA1 LEU 145 HA 0.10 0.07 0.39 -0.75 4.35 4.15 3hiyA1 LEU 145 HB2 0.19 0.01 0.13 -0.04 1.64 1.93 3hiyA1 LEU 145 HB3 0.31 -0.01 -0.02 -0.04 1.64 1.88 3hiyA1 LEU 145 HG 0.46 0.27 0.13 -0.04 1.64 2.45 3hiyA1 LEU 145 HD13 0.42 -0.03 -0.04 -0.04 0.93 1.24 3hiyA1 LEU 145 HD23 0.24 -0.01 -0.06 -0.04 0.89 1.02 3hiyA1 CYS 146 H 0.02 0.39 -0.32 -0.55 8.50 8.05 3hiyA1 CYS 146 HA -0.15 0.30 0.63 -0.75 4.58 4.61 3hiyA1 CYS 146 HB2 -0.02 0.18 0.01 -0.04 2.97 3.09 3hiyA1 CYS 146 HB3 0.01 -0.00 0.16 -0.04 2.97 3.10 3hiyA1 ALA 147 H 0.00 0.49 -0.15 -0.55 8.40 8.19 3hiyA1 ALA 147 HA 0.01 -0.01 0.25 -0.75 4.34 3.84 3hiyA1 ALA 147 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 3hiyA1 ILE 148 H -0.02 0.32 -0.38 -0.55 8.25 7.62 3hiyA1 ILE 148 HA -0.09 0.05 0.39 -0.75 4.18 3.78 3hiyA1 ILE 148 HB 0.01 0.06 0.16 -0.04 1.89 2.08 3hiyA1 ILE 148 HG12 0.05 0.02 0.01 -0.04 1.49 1.52 3hiyA1 ILE 148 HG13 -0.04 0.08 -0.00 -0.04 1.21 1.20 3hiyA1 ILE 148 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.51 3hiyA1 ILE 148 HD13 -0.15 -0.04 -0.07 -0.04 0.88 0.58 3hiyA1 ARG 149 H -0.08 0.59 -0.05 -0.55 8.46 8.37 3hiyA1 ARG 149 HA 0.12 -0.10 0.32 -0.75 4.34 3.93 3hiyA1 ARG 149 HB2 -0.73 -0.05 0.11 -0.04 1.90 1.20 3hiyA1 ARG 149 HB3 -0.24 0.23 0.23 -0.04 1.80 1.98 3hiyA1 ARG 149 HG2 0.01 -0.04 -0.16 -0.04 1.67 1.43 3hiyA1 ARG 149 HG3 0.11 -0.15 0.04 -0.04 1.67 1.63 3hiyA1 ARG 149 HD2 -1.01 -0.10 -0.26 -0.04 3.22 1.80 3hiyA1 ARG 149 HD3 -0.26 0.12 0.07 -0.04 3.22 3.11 3hiyA1 GLN 150 H 0.01 0.47 -0.35 -0.55 8.47 8.05 3hiyA1 GLN 150 HA 0.11 -0.05 0.35 -0.75 4.36 4.02 3hiyA1 GLN 150 HB2 0.05 0.17 0.04 -0.04 2.15 2.37 3hiyA1 GLN 150 HB3 0.07 -0.07 0.01 -0.04 2.02 1.99 3hiyA1 GLN 150 HG2 0.04 -0.07 -0.01 -0.04 2.40 2.31 3hiyA1 GLN 150 HG3 0.01 0.25 -0.07 -0.04 2.39 2.55 3hiyA1 GLN 150 HE21 0.03 -0.07 -0.04 -0.04 6.97 6.84 3hiyA1 GLN 150 HE22 0.02 0.01 -0.04 -0.04 7.69 7.63 3hiyA1 VAL 151 H 0.10 0.42 -0.25 -0.55 8.24 7.96 3hiyA1 VAL 151 HA 0.21 0.02 0.48 -0.75 4.13 4.09 3hiyA1 VAL 151 HB 0.36 0.03 0.09 -0.04 2.12 2.57 3hiyA1 VAL 151 HG13 0.48 -0.02 -0.04 -0.04 0.97 1.35 3hiyA1 VAL 151 HG23 0.11 0.05 0.13 -0.04 0.95 1.20 3hiyA1 PHE 152 H 0.62 0.32 -0.44 -0.55 8.34 8.28 3hiyA1 PHE 152 HA 0.29 0.11 0.50 -0.75 4.62 4.76 3hiyA1 PHE 152 HB2 0.25 0.20 -0.11 -0.04 3.15 3.45 3hiyA1 PHE 152 HB3 0.23 -0.08 0.10 -0.04 3.06 3.27 3hiyA1 PHE 152 HD2 0.12 0.01 -0.17 -0.04 7.28 7.20 3hiyA1 PHE 152 HE2 -0.08 0.04 -0.00 -0.04 7.38 7.29 3hiyA1 PHE 152 HZ -0.48 0.03 -0.24 -0.04 7.32 6.59 3hiyA1 PRO 153 HA 0.31 0.21 0.32 -0.51 4.44 4.77 3hiyA1 PRO 153 HB2 0.25 -0.04 0.08 -0.04 2.28 2.53 3hiyA1 PRO 153 HB3 0.18 0.06 0.06 -0.04 2.02 2.27 3hiyA1 PRO 153 HG2 0.18 -0.01 0.08 -0.04 2.03 2.24 3hiyA1 PRO 153 HG3 0.17 0.10 0.06 -0.04 2.03 2.32 3hiyA1 PRO 153 HD2 0.34 0.01 0.15 -0.04 3.68 4.13 3hiyA1 PRO 153 HD3 0.28 0.41 0.09 -0.04 3.65 4.39 3hiyA1 ASP 154 H 0.49 0.15 -0.14 -0.55 8.40 8.35 3hiyA1 ASP 154 HA 0.20 0.08 0.32 -0.75 4.63 4.48 3hiyA1 ASP 154 HB2 0.43 0.01 0.05 -0.04 2.71 3.16 3hiyA1 ASP 154 HB3 0.16 0.01 -0.01 -0.04 2.70 2.81 3hiyA1 PHE 155 H -0.37 0.29 -0.22 -0.55 8.34 7.49 3hiyA1 PHE 155 HA -0.50 0.06 0.58 -0.75 4.62 4.01 3hiyA1 PHE 155 HB2 -1.68 -0.04 0.07 -0.04 3.15 1.46 3hiyA1 PHE 155 HB3 -1.19 0.13 0.16 -0.04 3.06 2.13 3hiyA1 PHE 155 HD2 -0.88 0.00 -0.03 -0.04 7.28 6.33 3hiyA1 PHE 155 HE2 -0.30 0.06 -0.16 -0.04 7.38 6.94 3hiyA1 PHE 155 HZ -0.22 0.02 -0.07 -0.04 7.32 7.01 3hiyA1 TYR 156 H -0.07 0.46 0.04 -0.55 8.29 8.17 3hiyA1 TYR 156 HA -0.33 0.05 0.39 -0.75 4.56 3.92 3hiyA1 TYR 156 HB2 0.22 0.08 0.08 -0.04 3.06 3.39 3hiyA1 TYR 156 HB3 0.26 -0.03 -0.06 -0.04 2.98 3.10 3hiyA1 TYR 156 HD2 0.12 -0.03 -0.05 -0.04 7.15 7.14 3hiyA1 TYR 156 HE2 0.21 0.01 -0.06 -0.04 6.85 6.97 3hiyA1 GLY 157 H 0.22 0.70 -0.01 -0.55 8.43 8.80 3hiyA1 GLY 157 HA2 0.50 -0.03 0.32 -0.51 4.01 4.29 3hiyA1 GLY 157 HA3 0.24 0.16 0.28 -0.51 4.01 4.18 3hiyA1 ALA 158 H -0.39 0.42 -0.39 -0.55 8.40 7.50 3hiyA1 ALA 158 HA -0.87 -0.03 0.36 -0.75 4.34 3.05 3hiyA1 ALA 158 HB3 -0.56 0.01 0.13 -0.04 1.41 0.94 3hiyA1 TYR 159 H -0.24 0.61 -0.10 -0.55 8.29 8.01 3hiyA1 TYR 159 HA -0.23 -0.02 0.35 -0.75 4.56 3.91 3hiyA1 TYR 159 HB2 -0.58 -0.01 0.11 -0.04 3.06 2.54 3hiyA1 TYR 159 HB3 -0.51 0.09 0.19 -0.04 2.98 2.70 3hiyA1 TYR 159 HD2 -0.25 -0.00 -0.08 -0.04 7.15 6.78 3hiyA1 TYR 159 HE2 -0.20 0.06 -0.40 -0.04 6.85 6.27 3hiyA1 ILE 160 H -0.17 0.87 -0.04 -0.55 8.25 8.36 3hiyA1 ILE 160 HA -0.59 0.01 0.36 -0.75 4.18 3.21 3hiyA1 ILE 160 HB -0.54 0.09 0.06 -0.04 1.89 1.47 3hiyA1 ILE 160 HG12 -0.26 0.13 0.03 -0.04 1.49 1.36 3hiyA1 ILE 160 HG13 -1.31 -0.07 -0.06 -0.04 1.21 -0.27 3hiyA1 ILE 160 HG23 -0.76 -0.04 -0.12 -0.04 0.93 -0.03 3hiyA1 ILE 160 HD13 -0.44 -0.02 -0.08 -0.04 0.88 0.30 3hiyA1 HIS 161 H 0.03 0.95 -0.11 -0.55 8.41 8.73 3hiyA1 HIS 161 HA 0.01 -0.07 0.41 -0.75 4.63 4.22 3hiyA1 HIS 161 HB2 0.21 0.08 0.08 -0.04 3.26 3.59 3hiyA1 HIS 161 HB3 0.04 0.09 0.19 -0.04 3.20 3.48 3hiyA1 HIS 161 HD2 0.03 -0.05 -0.14 -0.04 6.97 6.77 3hiyA1 HIS 161 HE1 0.12 -0.05 -0.04 -0.04 7.75 7.73 3hiyA1 LEU 162 H -0.08 0.80 -0.10 -0.55 8.37 8.45 3hiyA1 LEU 162 HA -0.07 -0.05 0.29 -0.75 4.35 3.76 3hiyA1 LEU 162 HB2 -0.01 0.15 0.09 -0.04 1.64 1.82 3hiyA1 LEU 162 HB3 0.29 -0.05 -0.02 -0.04 1.64 1.82 3hiyA1 LEU 162 HG 0.04 0.10 0.03 -0.04 1.64 1.77 3hiyA1 LEU 162 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 3hiyA1 LEU 162 HD23 -0.15 -0.03 -0.06 -0.04 0.89 0.61 3hiyA1 VAL 163 H -0.31 0.64 -0.11 -0.55 8.24 7.91 3hiyA1 VAL 163 HA -0.10 0.03 0.48 -0.75 4.13 3.79 3hiyA1 VAL 163 HB -0.58 0.11 0.11 -0.04 2.12 1.72 3hiyA1 VAL 163 HG13 -0.28 -0.01 -0.24 -0.04 0.97 0.41 3hiyA1 VAL 163 HG23 -1.35 0.02 -0.03 -0.04 0.95 -0.45 3hiyA1 LYS 164 H -0.15 0.68 -0.21 -0.55 8.42 8.19 3hiyA1 LYS 164 HA -0.03 -0.05 0.47 -0.75 4.32 3.94 3hiyA1 LYS 164 HB2 -0.07 0.21 0.18 -0.04 1.87 2.15 3hiyA1 LYS 164 HB3 -0.03 -0.11 0.00 -0.04 1.79 1.61 3hiyA1 LYS 164 HG2 -0.05 -0.16 0.01 -0.04 1.46 1.22 3hiyA1 LYS 164 HG3 -0.14 0.08 -0.03 -0.04 1.46 1.32 3hiyA1 LYS 164 HD2 -0.05 -0.09 -0.03 -0.04 1.69 1.48 3hiyA1 LYS 164 HD3 -0.06 0.09 -0.12 -0.04 1.68 1.54 3hiyA1 LYS 164 HE2 0.07 0.06 -0.02 -0.04 2.99 3.06 3hiyA1 LYS 164 HE3 0.03 -0.15 0.01 -0.04 2.99 2.84 3hiyA1 ALA 165 H -0.21 0.96 0.13 -0.55 8.40 8.74 3hiyA1 ALA 165 HA -0.03 -0.08 0.39 -0.75 4.34 3.87 3hiyA1 ALA 165 HB3 -0.21 0.01 0.04 -0.04 1.41 1.21 3hiyA1 TRP 166 H 0.33 0.76 -0.26 -0.55 7.97 8.25 3hiyA1 TRP 166 HA -0.28 -0.01 0.33 -0.75 4.62 3.91 3hiyA1 TRP 166 HB2 -0.54 -0.02 0.09 -0.04 3.23 2.73 3hiyA1 TRP 166 HB3 -0.17 0.08 0.22 -0.04 3.23 3.32 3hiyA1 TRP 166 HD1 -0.50 0.08 -0.03 -0.04 7.22 6.74 3hiyA1 TRP 166 HE1 -0.23 0.04 0.01 -0.04 10.20 9.98 3hiyA1 TRP 166 HE3 -0.08 0.21 0.09 -0.04 7.59 7.77 3hiyA1 TRP 166 HZ2 -0.46 0.29 -0.06 -0.04 7.44 7.17 3hiyA1 TRP 166 HZ3 -0.11 -0.04 -0.07 -0.04 7.13 6.87 3hiyA1 TRP 166 HH2 -1.71 -0.02 -0.12 -0.04 7.19 5.31 3hiyA1 GLY 167 H 0.11 0.76 -0.14 -0.55 8.43 8.62 3hiyA1 GLY 167 HA2 -1.18 -0.02 0.20 -0.51 4.01 2.50 3hiyA1 GLY 167 HA3 -0.27 0.03 0.28 -0.51 4.01 3.54 3hiyA1 LYS 168 H -0.12 1.09 -0.01 -0.55 8.42 8.83 3hiyA1 LYS 168 HA -0.11 0.15 0.52 -0.75 4.32 4.12 3hiyA1 LYS 168 HB2 -0.04 0.09 0.12 -0.04 1.87 2.01 3hiyA1 LYS 168 HB3 -0.04 -0.04 -0.01 -0.04 1.79 1.66 3hiyA1 LYS 168 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.43 3hiyA1 LYS 168 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 3hiyA1 LYS 168 HD2 0.01 0.03 -0.14 -0.04 1.69 1.55 3hiyA1 LYS 168 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 3hiyA1 LYS 168 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 3hiyA1 LYS 168 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 3hiyA1 ALA 169 H -0.07 0.50 0.03 -0.55 8.40 8.31 3hiyA1 ALA 169 HA -0.06 -0.11 0.32 -0.75 4.34 3.74 3hiyA1 ALA 169 HB3 0.00 0.00 -0.11 -0.04 1.41 1.26 3hiyA1 ARG 170 H -0.42 0.52 -0.49 -0.55 8.46 7.52 3hiyA1 ARG 170 HA -0.23 0.13 0.54 -0.75 4.34 4.04 3hiyA1 ARG 170 HB2 -1.22 -0.01 -0.07 -0.04 1.90 0.55 3hiyA1 ARG 170 HB3 -0.57 -0.09 0.08 -0.04 1.80 1.17 3hiyA1 ARG 170 HG2 -0.63 0.08 -0.00 -0.04 1.67 1.08 3hiyA1 ARG 170 HG3 -0.48 -0.04 -0.01 -0.04 1.67 1.09 3hiyA1 ARG 170 HD2 -0.16 0.04 -0.34 -0.04 3.22 2.72 3hiyA1 ARG 170 HD3 -0.08 0.16 -0.01 -0.04 3.22 3.25 3hiyA1 GLU 171 H -0.21 0.62 -0.31 -0.55 8.60 8.15 3hiyA1 GLU 171 HA -0.12 0.05 0.18 -0.75 4.29 3.65 3hiyA1 GLU 171 HB2 0.03 0.26 -0.05 -0.04 2.09 2.29 3hiyA1 GLU 171 HB3 -0.02 -0.12 0.21 -0.04 1.99 2.02 3hiyA1 GLU 171 HG2 -0.07 -0.03 -0.01 -0.04 2.34 2.19 3hiyA1 GLU 171 HG3 -0.08 0.01 -0.16 -0.04 2.34 2.07 3hiyA1 VAL 172 H -0.45 0.58 -0.20 -0.55 8.24 7.62 3hiyA1 VAL 172 HA -0.29 0.07 0.67 -0.75 4.13 3.83 3hiyA1 VAL 172 HB -0.62 -0.11 0.03 -0.04 2.12 1.38 3hiyA1 VAL 172 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.74 3hiyA1 VAL 172 HG23 -1.23 0.03 -0.13 -0.04 0.95 -0.42 3hiyA1 ILE 173 H -0.21 0.32 -0.34 -0.55 8.25 7.47 3hiyA1 ILE 173 HA 0.02 0.11 0.43 -0.75 4.18 3.99 3hiyA1 ILE 173 HB -0.08 0.05 -0.10 -0.04 1.89 1.72 3hiyA1 ILE 173 HG12 -0.01 -0.05 -0.36 -0.04 1.49 1.03 3hiyA1 ILE 173 HG13 -0.05 0.00 -0.28 -0.04 1.21 0.85 3hiyA1 ILE 173 HG23 -0.00 -0.07 -0.20 -0.04 0.93 0.62 3hiyA1 ILE 173 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.79 3hiyA1 ALA 174 H -0.04 0.30 -0.38 -0.55 8.40 7.73 3hiyA1 ALA 174 HA -0.04 0.11 0.42 -0.75 4.34 4.07 3hiyA1 ALA 174 HB3 -0.06 0.04 -0.05 -0.04 1.41 1.29 3hiyA1 PRO 175 HA -0.01 0.20 0.24 -0.51 4.44 4.36 3hiyA1 PRO 175 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 3hiyA1 PRO 175 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 3hiyA1 PRO 175 HG2 -0.02 0.00 0.07 -0.04 2.03 2.05 3hiyA1 PRO 175 HG3 0.01 -0.04 0.07 -0.04 2.03 2.02 3hiyA1 PRO 175 HD2 -0.02 0.19 -0.02 -0.04 3.68 3.78 3hiyA1 PRO 175 HD3 0.00 0.08 -0.00 -0.04 3.65 3.68 3hiyA1 GLU 176 H -0.02 0.14 -0.06 -0.55 8.60 8.10 3hiyA1 GLU 176 HA -0.02 0.08 0.29 -0.75 4.29 3.89 3hiyA1 GLU 176 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.06 3hiyA1 GLU 176 HB3 -0.03 0.04 -0.00 -0.04 1.99 1.95 3hiyA1 GLU 176 HG2 -0.02 0.04 0.15 -0.04 2.34 2.46 3hiyA1 GLU 176 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3hiyA1 ARG 177 H -0.04 0.29 -1.31 -0.55 8.46 6.85 3hiyA1 ARG 177 HA -0.04 0.19 0.87 -0.75 4.34 4.61 3hiyA1 ARG 177 HB2 -0.05 0.02 -0.01 -0.04 1.90 1.81 3hiyA1 ARG 177 HB3 -0.06 -0.05 0.20 -0.04 1.80 1.86 3hiyA1 ARG 177 HG2 -0.05 0.09 -0.06 -0.04 1.67 1.62 3hiyA1 ARG 177 HG3 -0.05 -0.10 -0.35 -0.04 1.67 1.13 3hiyA1 ARG 177 HD2 -0.06 -0.06 0.02 -0.04 3.22 3.08 3hiyA1 ARG 177 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3hiyA1 SER 178 H -0.04 0.51 0.16 -0.55 8.46 8.54 3hiyA1 SER 178 HA -0.04 0.03 0.36 -0.75 4.49 4.08 3hiyA1 SER 178 HB2 -0.05 -0.10 0.21 -0.04 3.95 3.97 3hiyA1 SER 178 HB3 -0.04 -0.05 -0.19 -0.04 3.93 3.61 3hiyA1 THR 179 H -0.08 0.34 -0.23 -0.55 8.28 7.76 3hiyA1 THR 179 HA -0.27 0.13 0.88 -0.75 4.39 4.38 3hiyA1 THR 179 HB -0.28 -0.01 0.26 -0.04 4.32 4.25 3hiyA1 THR 179 HG23 -0.07 0.03 0.02 -0.04 1.22 1.16 3hiyA1 PHE 180 H -0.14 0.54 0.20 -0.55 8.34 8.39 3hiyA1 PHE 180 HA -0.08 0.09 0.44 -0.75 4.62 4.32 3hiyA1 PHE 180 HB2 -0.12 0.19 -0.01 -0.04 3.15 3.17 3hiyA1 PHE 180 HB3 -0.09 -0.06 0.03 -0.04 3.06 2.91 3hiyA1 PHE 180 HD2 -0.15 0.00 -0.05 -0.04 7.28 7.04 3hiyA1 PHE 180 HE2 -0.34 0.02 -0.07 -0.04 7.38 6.95 3hiyA1 PHE 180 HZ -1.89 0.04 -0.09 -0.04 7.32 5.33 3hiyA1 ASN 181 H 0.17 0.14 0.17 -0.55 8.53 8.45 3hiyA1 ASN 181 HA 0.05 0.24 0.77 -0.75 4.76 5.07 3hiyA1 ASN 181 HB2 0.07 -0.06 0.14 -0.04 2.88 2.99 3hiyA1 ASN 181 HB3 0.07 0.14 0.05 -0.04 2.79 3.01 3hiyA1 ASN 181 HD21 0.14 0.07 0.06 -0.04 7.03 7.25 3hiyA1 ASN 181 HD22 0.09 0.10 0.03 -0.04 7.74 7.92 3hiyA1 SER 182 H 0.05 0.22 0.10 -0.55 8.46 8.28 3hiyA1 SER 182 HA 0.00 0.15 0.26 -0.75 4.49 4.15 3hiyA1 SER 182 HB2 0.07 -0.08 0.11 -0.04 3.95 4.02 3hiyA1 SER 182 HB3 0.05 0.09 0.01 -0.04 3.93 4.04 3hiyA1 PHE 183 H 0.19 0.03 -0.34 -0.55 8.34 7.67 3hiyA1 PHE 183 HA 0.01 0.15 0.22 -0.75 4.62 4.24 3hiyA1 PHE 183 HB2 0.02 -0.01 0.01 -0.04 3.15 3.13 3hiyA1 PHE 183 HB3 0.00 -0.02 0.03 -0.04 3.06 3.03 3hiyA1 PHE 183 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 3hiyA1 PHE 183 HE2 -0.08 0.03 -0.07 -0.04 7.38 7.21 3hiyA1 PHE 183 HZ -0.67 -0.14 0.03 -0.04 7.32 6.49 3hiyA1 THR 184 H 0.07 0.05 -0.17 -0.55 8.28 7.68 3hiyA1 THR 184 HA -0.30 0.02 0.34 -0.75 4.39 3.69 3hiyA1 THR 184 HB -0.14 0.09 0.08 -0.04 4.32 4.30 3hiyA1 THR 184 HG23 -0.37 0.01 -0.15 -0.04 1.22 0.67 3hiyA1 VAL 185 H -0.15 0.31 -0.39 -0.55 8.24 7.47 3hiyA1 VAL 185 HA -0.28 0.11 0.18 -0.75 4.13 3.38 3hiyA1 VAL 185 HB -0.06 -0.04 -0.07 -0.04 2.12 1.91 3hiyA1 VAL 185 HG13 0.09 0.02 -0.20 -0.04 0.97 0.84 3hiyA1 VAL 185 HG23 -0.10 -0.02 -0.21 -0.04 0.95 0.58 3hiyA1 THR 186 H -0.16 0.51 -0.07 -0.55 8.28 8.02 3hiyA1 THR 186 HA -0.25 0.04 0.37 -0.75 4.39 3.79 3hiyA1 THR 186 HB -0.18 0.02 0.10 -0.04 4.32 4.22 3hiyA1 THR 186 HG23 -0.18 -0.03 -0.08 -0.04 1.22 0.88 3hiyA1 THR 187 H -0.36 0.30 -0.57 -0.55 8.28 7.11 3hiyA1 THR 187 HA -0.11 -0.05 0.02 -0.75 4.39 3.50 3hiyA1 THR 187 HB -0.32 0.17 0.07 -0.04 4.32 4.19 3hiyA1 THR 187 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 3hiyA1 ALA 189 HA 0.41 -0.08 0.29 -0.75 4.34 4.21 3hiyA1 ALA 189 HB3 -0.49 -0.02 -0.01 -0.04 1.41 0.85 3hiyA1 LEU 190 H -0.01 0.59 -1.02 -0.55 8.37 7.39 3hiyA1 LEU 190 HA 0.08 -0.00 0.34 -0.75 4.35 4.01 3hiyA1 LEU 190 HB2 -0.02 0.12 0.09 -0.04 1.64 1.78 3hiyA1 LEU 190 HB3 -0.00 -0.11 0.08 -0.04 1.64 1.58 3hiyA1 LEU 190 HG -0.08 0.29 -0.06 -0.04 1.64 1.75 3hiyA1 LEU 190 HD13 0.01 -0.05 -0.10 -0.04 0.93 0.75 3hiyA1 LEU 190 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 3hiyA1 VAL 192 HA -0.59 -0.09 0.27 -0.75 4.13 2.96 3hiyA1 VAL 192 HB 0.15 0.17 0.03 -0.04 2.12 2.43 3hiyA1 VAL 192 HG13 -0.09 -0.01 -0.27 -0.04 0.97 0.56 3hiyA1 VAL 192 HG23 -0.64 -0.01 0.05 -0.04 0.95 0.32 3hiyA1 LEU 193 H -0.02 0.50 -1.13 -0.55 8.37 7.17 3hiyA1 LEU 193 HA -0.04 0.01 0.42 -0.75 4.35 3.99 3hiyA1 LEU 193 HB2 0.01 0.22 0.05 -0.04 1.64 1.88 3hiyA1 LEU 193 HB3 0.06 -0.06 -0.20 -0.04 1.64 1.40 3hiyA1 LEU 193 HG -0.09 0.35 -0.03 -0.04 1.64 1.83 3hiyA1 LEU 193 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 3hiyA1 LEU 193 HD23 -0.58 -0.03 -0.10 -0.04 0.89 0.14 3hiyA1 GLN 194 H -0.06 0.53 0.20 -0.55 8.47 8.59 3hiyA1 GLN 194 HA -0.09 0.22 0.52 -0.75 4.36 4.26 3hiyA1 GLN 194 HB2 -0.07 -0.02 -0.04 -0.04 2.15 1.98 3hiyA1 GLN 194 HB3 -0.07 -0.05 -0.12 -0.04 2.02 1.74 3hiyA1 GLN 194 HG2 -0.15 0.05 -0.34 -0.04 2.40 1.92 3hiyA1 GLN 194 HG3 -0.05 0.24 0.02 -0.04 2.39 2.55 3hiyA1 GLN 194 HE21 0.19 0.11 0.28 -0.04 6.97 7.51 3hiyA1 GLN 194 HE22 -0.19 0.74 0.21 -0.04 7.69 8.41 3hiyA1 GLU 195 H -0.11 0.20 -0.29 -0.55 8.60 7.85 3hiyA1 GLU 195 HA -0.01 0.04 0.28 -0.75 4.29 3.85 3hiyA1 GLU 195 HB2 -0.15 0.18 0.03 -0.04 2.09 2.11 3hiyA1 GLU 195 HB3 0.04 -0.03 0.03 -0.04 1.99 2.00 3hiyA1 GLU 195 HG2 -0.11 -0.06 -0.03 -0.04 2.34 2.09 3hiyA1 GLU 195 HG3 -0.28 0.03 -0.00 -0.04 2.34 2.05 3hiyA1 LEU 196 H -0.02 0.25 -0.44 -0.55 8.37 7.61 3hiyA1 LEU 196 HA 0.06 0.10 0.78 -0.75 4.35 4.53 3hiyA1 LEU 196 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 3hiyA1 LEU 196 HB3 0.13 -0.07 0.10 -0.04 1.64 1.76 3hiyA1 LEU 196 HG -0.02 0.17 -0.04 -0.04 1.64 1.72 3hiyA1 LEU 196 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 3hiyA1 LEU 196 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.91 3hiyA1 GLY 197 H 0.02 0.43 -0.42 -0.55 8.43 7.91 3hiyA1 GLY 197 HA2 0.07 0.07 0.36 -0.51 4.01 4.00 3hiyA1 GLY 197 HA3 0.07 0.02 0.62 -0.51 4.01 4.21 3hiyA1 LEU 198 H 0.06 0.82 0.12 -0.55 8.37 8.83 3hiyA1 LEU 198 HA 0.24 0.11 0.61 -0.75 4.35 4.55 3hiyA1 LEU 198 HB2 0.08 0.04 0.07 -0.04 1.64 1.79 3hiyA1 LEU 198 HB3 0.12 -0.07 0.10 -0.04 1.64 1.75 3hiyA1 LEU 198 HG 0.07 0.10 -0.26 -0.04 1.64 1.51 3hiyA1 LEU 198 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.00 3hiyA1 LEU 198 HD23 -0.25 0.00 -0.02 -0.04 0.89 0.58 3hiyA1 LEU 199 H -0.07 0.28 -0.11 -0.55 8.37 7.93 3hiyA1 LEU 199 HA -0.98 0.13 0.36 -0.75 4.35 3.10 3hiyA1 LEU 199 HB2 -0.03 -0.01 -0.35 -0.04 1.64 1.21 3hiyA1 LEU 199 HB3 -0.16 -0.07 -0.20 -0.04 1.64 1.17 3hiyA1 LEU 199 HG -0.29 0.12 0.05 -0.04 1.64 1.47 3hiyA1 LEU 199 HD13 -0.32 -0.01 0.06 -0.04 0.93 0.62 3hiyA1 LEU 199 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.80 3hiyA1 PRO 200 HA -0.28 0.14 0.76 -0.51 4.44 4.54 3hiyA1 PRO 200 HB2 -0.48 0.04 -0.18 -0.04 2.28 1.62 3hiyA1 PRO 200 HB3 -0.20 0.04 -0.01 -0.04 2.02 1.81 3hiyA1 PRO 200 HG2 -0.94 -0.02 -0.06 -0.04 2.03 0.97 3hiyA1 PRO 200 HG3 -0.37 0.08 -0.20 -0.04 2.03 1.51 3hiyA1 PRO 200 HD2 -0.74 0.09 0.14 -0.04 3.68 3.12 3hiyA1 PRO 200 HD3 -1.92 0.15 -0.04 -0.04 3.65 1.80 3hiyA1 VAL 201 H -0.22 0.13 0.16 -0.55 8.24 7.77 3hiyA1 VAL 201 HA -0.18 0.15 0.62 -0.75 4.13 3.97 3hiyA1 VAL 201 HB -0.10 -0.05 0.19 -0.04 2.12 2.11 3hiyA1 VAL 201 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.64 3hiyA1 VAL 201 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.83 3hiyA1 PHE 202 H 0.09 0.57 0.23 -0.55 8.34 8.68 3hiyA1 PHE 202 HA -0.03 0.09 0.36 -0.75 4.62 4.27 3hiyA1 PHE 202 HB2 -0.06 -0.05 0.06 -0.04 3.15 3.07 3hiyA1 PHE 202 HB3 -0.04 -0.10 0.04 -0.04 3.06 2.92 3hiyA1 PHE 202 HD2 -0.12 0.09 -0.01 -0.04 7.28 7.20 3hiyA1 PHE 202 HE2 -0.17 0.05 0.02 -0.04 7.38 7.24 3hiyA1 PHE 202 HZ -0.21 0.01 -0.03 -0.04 7.32 7.05 3hiyA1 SER 203 H -0.01 0.47 0.09 -0.55 8.46 8.47 3hiyA1 SER 203 HA 0.07 0.34 0.20 -0.75 4.49 4.35 3hiyA1 SER 203 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.93 3hiyA1 SER 203 HB3 -0.05 0.01 0.05 -0.04 3.93 3.89 3hiyA1 LYS 204 H 0.09 0.07 -0.42 -0.55 8.42 7.61 3hiyA1 LYS 204 HA 0.09 0.23 0.91 -0.75 4.32 4.80 3hiyA1 LYS 204 HB2 0.05 -0.04 -0.09 -0.04 1.87 1.74 3hiyA1 LYS 204 HB3 0.06 -0.03 0.15 -0.04 1.79 1.93 3hiyA1 LYS 204 HG2 0.06 0.03 -0.04 -0.04 1.46 1.46 3hiyA1 LYS 204 HG3 0.06 0.04 0.03 -0.04 1.46 1.54 3hiyA1 LYS 204 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 3hiyA1 LYS 204 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 3hiyA1 LYS 204 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 3hiyA1 LYS 204 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.93 3hiyA1 PRO 205 HA 0.11 -0.06 0.61 -0.51 4.44 4.59 3hiyA1 PRO 205 HB2 0.16 0.08 -0.71 -0.04 2.28 1.77 3hiyA1 PRO 205 HB3 0.14 -0.08 -0.09 -0.04 2.02 1.94 3hiyA1 PRO 205 HG2 0.20 0.05 -0.04 -0.04 2.03 2.21 3hiyA1 PRO 205 HG3 0.26 0.01 -0.02 -0.04 2.03 2.24 3hiyA1 PRO 205 HD2 0.14 0.18 0.03 -0.04 3.68 4.00 3hiyA1 PRO 205 HD3 0.16 0.23 -0.15 -0.04 3.65 3.85 3hiyA1 THR 206 H 0.09 -0.02 0.18 -0.55 8.28 7.99 3hiyA1 THR 206 HA 0.08 0.27 0.86 -0.75 4.39 4.84 3hiyA1 THR 206 HB 0.05 -0.02 0.11 -0.04 4.32 4.41 3hiyA1 THR 206 HG23 0.06 0.07 -0.30 -0.04 1.22 1.00 3hiyA1 GLY 207 H 0.11 0.60 0.07 -0.55 8.43 8.67 3hiyA1 GLY 207 HA2 0.07 0.05 0.52 -0.51 4.01 4.14 3hiyA1 GLY 207 HA3 0.14 0.00 0.27 -0.51 4.01 3.91 3hiyA1 GLU 208 H -0.02 0.13 0.15 -0.55 8.60 8.32 3hiyA1 GLU 208 HA -0.18 0.14 0.36 -0.75 4.29 3.86 3hiyA1 GLU 208 HB2 -0.43 -0.07 0.13 -0.04 2.09 1.67 3hiyA1 GLU 208 HB3 -1.16 0.06 -0.05 -0.04 1.99 0.80 3hiyA1 GLU 208 HG2 -0.21 0.05 0.08 -0.04 2.34 2.21 3hiyA1 GLU 208 HG3 -0.11 -0.02 0.09 -0.04 2.34 2.27 3hiyA1 PHE 209 H 0.16 -0.08 -0.52 -0.55 8.34 7.34 3hiyA1 PHE 209 HA 0.09 0.26 0.77 -0.75 4.62 4.99 3hiyA1 PHE 209 HB2 0.36 -0.06 -0.03 -0.04 3.15 3.38 3hiyA1 PHE 209 HB3 -0.05 0.11 0.11 -0.04 3.06 3.19 3hiyA1 PHE 209 HD2 0.10 -0.01 -0.17 -0.04 7.28 7.15 3hiyA1 PHE 209 HE2 0.16 0.04 -0.06 -0.04 7.38 7.48 3hiyA1 PHE 209 HZ -0.19 -0.01 -0.03 -0.04 7.32 7.05 3hiyA1 GLY 210 H 0.16 0.61 -0.40 -0.55 8.43 8.25 3hiyA1 GLY 210 HA2 0.19 0.12 0.15 -0.51 4.01 3.96 3hiyA1 GLY 210 HA3 0.29 0.12 0.43 -0.51 4.01 4.34 3hiyA1 GLU 211 H 0.33 -0.14 -0.42 -0.55 8.60 7.82 3hiyA1 GLU 211 HA -0.00 0.24 0.62 -0.75 4.29 4.40 3hiyA1 GLU 211 HB2 0.04 0.12 -0.05 -0.04 2.09 2.16 3hiyA1 GLU 211 HB3 -0.15 -0.11 -0.38 -0.04 1.99 1.31 3hiyA1 GLU 211 HG2 0.19 0.32 0.00 -0.04 2.34 2.81 3hiyA1 GLU 211 HG3 0.40 0.04 -0.19 -0.04 2.34 2.55 3hiyA1 LEU 212 H -0.02 0.62 0.32 -0.55 8.37 8.74 3hiyA1 LEU 212 HA 0.08 -0.04 0.76 -0.75 4.35 4.41 3hiyA1 LEU 212 HB2 0.07 0.08 0.15 -0.04 1.64 1.90 3hiyA1 LEU 212 HB3 0.12 -0.06 0.02 -0.04 1.64 1.68 3hiyA1 LEU 212 HG -0.02 0.05 -0.09 -0.04 1.64 1.54 3hiyA1 LEU 212 HD13 0.12 0.04 -0.04 -0.04 0.93 1.01 3hiyA1 LEU 212 HD23 -0.49 -0.01 -0.09 -0.04 0.89 0.26 3hiyA1 THR 213 H 0.06 0.12 0.21 -0.55 8.28 8.12 3hiyA1 THR 213 HA 0.06 0.26 0.91 -0.75 4.39 4.87 3hiyA1 THR 213 HB 0.06 -0.01 0.13 -0.04 4.32 4.45 3hiyA1 THR 213 HG23 0.08 0.04 -0.10 -0.04 1.22 1.19 3hiyA1 VAL 214 H 0.04 0.19 0.12 -0.55 8.24 8.05 3hiyA1 VAL 214 HA 0.02 0.11 0.46 -0.75 4.13 3.96 3hiyA1 VAL 214 HB 0.04 -0.04 0.12 -0.04 2.12 2.20 3hiyA1 VAL 214 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 3hiyA1 VAL 214 HG23 0.04 0.00 0.08 -0.04 0.95 1.03 3hiyA1 ALA 215 H 0.04 0.04 -0.18 -0.55 8.40 7.76 3hiyA1 ALA 215 HA 0.04 0.12 0.35 -0.75 4.34 4.09 3hiyA1 ALA 215 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 3hiyA1 ASP 216 H 0.05 -0.08 -0.25 -0.55 8.40 7.57 3hiyA1 ASP 216 HA 0.07 0.10 0.44 -0.75 4.63 4.49 3hiyA1 ASP 216 HB2 0.06 0.06 0.16 -0.04 2.71 2.95 3hiyA1 ASP 216 HB3 0.12 0.11 -0.03 -0.04 2.70 2.86 3hiyA1 ALA 217 H 0.04 0.26 -0.28 -0.55 8.40 7.88 3hiyA1 ALA 217 HA 0.32 0.05 0.22 -0.75 4.34 4.17 3hiyA1 ALA 217 HB3 -0.14 -0.02 0.06 -0.04 1.41 1.27 3hiyA1 GLU 218 H 0.05 0.61 0.00 -0.55 8.60 8.72 3hiyA1 GLU 218 HA 0.06 0.04 0.25 -0.75 4.29 3.89 3hiyA1 GLU 218 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 3hiyA1 GLU 218 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 3hiyA1 GLU 218 HG2 0.04 0.02 -0.00 -0.04 2.34 2.35 3hiyA1 GLU 218 HG3 0.03 0.07 0.02 -0.04 2.34 2.42 3hiyA1 LEU 220 HA 0.02 -0.11 0.36 -0.75 4.35 3.86 3hiyA1 LEU 220 HB2 0.05 0.14 0.13 -0.04 1.64 1.92 3hiyA1 LEU 220 HB3 -0.12 0.03 -0.07 -0.04 1.64 1.44 3hiyA1 LEU 220 HG -0.17 -0.04 -0.07 -0.04 1.64 1.32 3hiyA1 LEU 220 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 3hiyA1 LEU 220 HD23 -0.22 0.02 -0.12 -0.04 0.89 0.53 3hiyA1 LEU 221 H 0.09 0.71 -0.57 -0.55 8.37 8.06 3hiyA1 LEU 221 HA 0.08 -0.02 0.39 -0.75 4.35 4.05 3hiyA1 LEU 221 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 3hiyA1 LEU 221 HB3 0.08 -0.00 0.03 -0.04 1.64 1.70 3hiyA1 LEU 221 HG 0.16 0.03 -0.02 -0.04 1.64 1.77 3hiyA1 LEU 221 HD13 0.10 -0.03 -0.35 -0.04 0.93 0.62 3hiyA1 LEU 221 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 3hiyA1 GLN 222 H 0.06 0.41 0.15 -0.55 8.47 8.54 3hiyA1 GLN 222 HA 0.06 0.10 0.71 -0.75 4.36 4.47 3hiyA1 GLN 222 HB2 0.04 0.06 0.07 -0.04 2.15 2.28 3hiyA1 GLN 222 HB3 0.04 -0.08 0.01 -0.04 2.02 1.94 3hiyA1 GLN 222 HG2 0.04 -0.05 0.05 -0.04 2.40 2.39 3hiyA1 GLN 222 HG3 0.05 0.04 0.00 -0.04 2.39 2.44 3hiyA1 GLN 222 HE21 0.03 -0.09 0.00 -0.04 6.97 6.88 3hiyA1 GLN 222 HE22 0.04 0.02 0.00 -0.04 7.69 7.70 3hiyA1 GLU 223 H 0.06 0.16 -0.13 -0.55 8.60 8.14 3hiyA1 GLU 223 HA 0.03 0.07 0.62 -0.75 4.29 4.25 3hiyA1 GLU 223 HB2 0.03 -0.07 0.07 -0.04 2.09 2.07 3hiyA1 GLU 223 HB3 0.04 0.08 0.05 -0.04 1.99 2.12 3hiyA1 GLU 223 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 3hiyA1 GLU 223 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3hiyA1 PHE 224 H 0.18 0.31 -0.15 -0.55 8.34 8.14 3hiyA1 PHE 224 HA -0.03 -0.02 0.52 -0.75 4.62 4.33 3hiyA1 PHE 224 HB2 -0.07 -0.04 -0.01 -0.04 3.15 2.99 3hiyA1 PHE 224 HB3 -0.02 0.06 0.07 -0.04 3.06 3.13 3hiyA1 PHE 224 HD2 -0.01 -0.02 -0.20 -0.04 7.28 7.02 3hiyA1 PHE 224 HE2 0.04 0.04 -0.32 -0.04 7.38 7.10 3hiyA1 PHE 224 HZ -0.03 -0.08 -0.47 -0.04 7.32 6.70 3hiyA1 LYS 225 H -0.63 0.17 0.17 -0.55 8.42 7.56 3hiyA1 LYS 225 HA -0.30 0.16 0.89 -0.75 4.32 4.31 3hiyA1 LYS 225 HB2 -0.24 -0.07 0.08 -0.04 1.87 1.60 3hiyA1 LYS 225 HB3 -0.19 0.07 0.02 -0.04 1.79 1.64 3hiyA1 LYS 225 HG2 -0.11 0.08 -0.15 -0.04 1.46 1.24 3hiyA1 LYS 225 HG3 -0.09 -0.11 -0.02 -0.04 1.46 1.20 3hiyA1 LYS 225 HD2 -0.07 -0.09 0.04 -0.04 1.69 1.53 3hiyA1 LYS 225 HD3 -0.08 0.42 -0.24 -0.04 1.68 1.74 3hiyA1 LYS 225 HE2 -0.03 0.01 -0.10 -0.04 2.99 2.84 3hiyA1 LYS 225 HE3 -0.03 -0.14 -0.02 -0.04 2.99 2.75 3hiyA1 LEU 226 H -0.25 0.11 0.08 -0.55 8.37 7.77 3hiyA1 LEU 226 HA -0.40 0.19 0.64 -0.75 4.35 4.02 3hiyA1 LEU 226 HB2 -0.09 -0.05 0.08 -0.04 1.64 1.55 3hiyA1 LEU 226 HB3 -0.48 -0.01 0.05 -0.04 1.64 1.16 3hiyA1 LEU 226 HG 0.15 0.03 -0.03 -0.04 1.64 1.76 3hiyA1 LEU 226 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 3hiyA1 LEU 226 HD23 -0.33 0.04 0.05 -0.04 0.89 0.61 3hiyA1 PRO 227 HA -0.05 0.14 0.49 -0.51 4.44 4.50 3hiyA1 PRO 227 HB2 0.21 -0.15 0.03 -0.04 2.28 2.33 3hiyA1 PRO 227 HB3 0.02 0.02 0.12 -0.04 2.02 2.15 3hiyA1 PRO 227 HG2 0.04 0.03 0.07 -0.04 2.03 2.12 3hiyA1 PRO 227 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 3hiyA1 PRO 227 HD2 -0.54 0.04 0.22 -0.04 3.68 3.35 3hiyA1 PRO 227 HD3 -0.20 0.35 0.23 -0.04 3.65 3.99 3hiyA1 PRO 228 HA 0.00 0.13 0.33 -0.51 4.44 4.39 3hiyA1 PRO 228 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 3hiyA1 PRO 228 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3hiyA1 PRO 228 HG2 -0.02 0.02 0.10 -0.04 2.03 2.10 3hiyA1 PRO 228 HG3 -0.03 0.08 0.11 -0.04 2.03 2.16 3hiyA1 PRO 228 HD2 -0.01 0.09 0.23 -0.04 3.68 3.94 3hiyA1 PRO 228 HD3 -0.04 0.24 0.22 -0.04 3.65 4.03 3hiyA1 ILE 229 H 0.02 0.14 -0.30 -0.55 8.25 7.56 3hiyA1 ILE 229 HA -0.04 0.03 0.32 -0.75 4.18 3.73 3hiyA1 ILE 229 HB -0.06 -0.00 0.06 -0.04 1.89 1.85 3hiyA1 ILE 229 HG12 -0.16 0.04 -0.03 -0.04 1.49 1.30 3hiyA1 ILE 229 HG13 -0.15 -0.04 0.03 -0.04 1.21 1.01 3hiyA1 ILE 229 HG23 -0.13 0.02 -0.11 -0.04 0.93 0.67 3hiyA1 ILE 229 HD13 -0.07 -0.00 0.02 -0.04 0.88 0.79 3hiyA1 TYR 230 H 0.20 0.61 -0.45 -0.55 8.29 8.10 3hiyA1 TYR 230 HA -0.03 0.00 0.32 -0.75 4.56 4.10 3hiyA1 TYR 230 HB2 -0.03 0.30 0.01 -0.04 3.06 3.29 3hiyA1 TYR 230 HB3 0.10 -0.02 0.02 -0.04 2.98 3.04 3hiyA1 TYR 230 HD2 -0.24 -0.01 0.01 -0.04 7.15 6.86 3hiyA1 TYR 230 HE2 -1.12 -0.00 -0.02 -0.04 6.85 5.67 3hiyA1 ASP 231 H 0.07 0.50 -0.28 -0.55 8.40 8.14 3hiyA1 ASP 231 HA 0.23 0.11 0.54 -0.75 4.63 4.76 3hiyA1 ASP 231 HB2 0.02 0.03 0.07 -0.04 2.71 2.80 3hiyA1 ASP 231 HB3 0.01 -0.03 0.13 -0.04 2.70 2.77 3hiyA1 SER 232 H 0.01 0.37 -0.16 -0.55 8.46 8.14 3hiyA1 SER 232 HA 0.03 0.11 0.75 -0.75 4.49 4.63 3hiyA1 SER 232 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 3hiyA1 SER 232 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.96 3hiyA1 LEU 233 H 0.02 0.41 -0.48 -0.55 8.37 7.78 3hiyA1 LEU 233 HA -0.00 0.07 0.58 -0.75 4.35 4.24 3hiyA1 LEU 233 HB2 0.02 0.33 0.11 -0.04 1.64 2.07 3hiyA1 LEU 233 HB3 0.03 -0.06 0.11 -0.04 1.64 1.68 3hiyA1 LEU 233 HG -0.14 -0.08 -0.29 -0.04 1.64 1.08 3hiyA1 LEU 233 HD13 -0.17 0.07 -0.20 -0.04 0.93 0.59 3hiyA1 LEU 233 HD23 -0.63 -0.01 -0.03 -0.04 0.89 0.19 3hiyA1 HIS 234 H 0.12 0.22 -0.33 -0.55 8.41 7.87 3hiyA1 HIS 234 HA 0.19 0.14 0.43 -0.75 4.63 4.63 3hiyA1 HIS 234 HB2 -0.04 0.06 0.06 -0.04 3.26 3.31 3hiyA1 HIS 234 HB3 -0.02 -0.00 0.03 -0.04 3.20 3.17 3hiyA1 HIS 234 HD2 -0.25 -0.04 0.04 -0.04 6.97 6.67 3hiyA1 HIS 234 HE1 -0.50 0.02 -0.05 -0.04 7.75 7.17 3hiyA1 ASP 235 H 0.09 0.13 -0.22 -0.55 8.40 7.85 3hiyA1 ASP 235 HA 0.08 0.23 0.82 -0.75 4.63 5.01 3hiyA1 ASP 235 HB2 0.04 0.01 0.03 -0.04 2.71 2.76 3hiyA1 ASP 235 HB3 0.04 -0.01 0.17 -0.04 2.70 2.87 3hiyA1 ASP 236 H 0.06 0.25 -0.38 -0.55 8.40 7.78 3hiyA1 ASP 236 HA 0.03 0.15 0.83 -0.75 4.63 4.88 3hiyA1 ASP 236 HB2 0.02 0.11 -0.08 -0.04 2.71 2.72 3hiyA1 ASP 236 HB3 0.01 0.09 0.22 -0.04 2.70 2.99 3hiyA1 ASP 237 H 0.03 0.26 0.05 -0.55 8.40 8.19 3hiyA1 ASP 237 HA 0.05 0.11 0.49 -0.75 4.63 4.52 3hiyA1 ASP 237 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 3hiyA1 ASP 237 HB3 0.03 0.13 0.06 -0.04 2.70 2.88 3hiyA1 GLU 238 H 0.01 0.05 -0.18 -0.55 8.60 7.94 3hiyA1 GLU 238 HA 0.01 0.20 0.61 -0.75 4.29 4.35 3hiyA1 GLU 238 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 3hiyA1 GLU 238 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 3hiyA1 GLU 238 HG2 -0.01 -0.00 -0.16 -0.04 2.34 2.13 3hiyA1 GLU 238 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 3hiyA1 LYS 239 H 0.00 0.09 -0.19 -0.55 8.42 7.77 3hiyA1 LYS 239 HA -0.02 0.09 0.47 -0.75 4.32 4.10 3hiyA1 LYS 239 HB2 -0.02 -0.06 0.11 -0.04 1.87 1.86 3hiyA1 LYS 239 HB3 -0.03 0.10 0.07 -0.04 1.79 1.88 3hiyA1 LYS 239 HG2 -0.09 0.01 -0.08 -0.04 1.46 1.26 3hiyA1 LYS 239 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 3hiyA1 LYS 239 HD2 -0.05 0.05 -0.11 -0.04 1.69 1.53 3hiyA1 LYS 239 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 3hiyA1 LYS 239 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 3hiyA1 LYS 239 HE3 -0.01 0.08 0.04 -0.04 2.99 3.06 3hiyA1 LEU 240 H 0.00 0.59 0.08 -0.55 8.37 8.50 3hiyA1 LEU 240 HA -0.06 0.02 0.47 -0.75 4.35 4.03 3hiyA1 LEU 240 HB2 0.03 0.27 0.19 -0.04 1.64 2.09 3hiyA1 LEU 240 HB3 0.03 -0.04 0.16 -0.04 1.64 1.75 3hiyA1 LEU 240 HG 0.00 -0.00 -0.30 -0.04 1.64 1.30 3hiyA1 LEU 240 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 3hiyA1 LEU 240 HD23 0.06 0.03 -0.09 -0.04 0.89 0.84 3hiyA1 GLY 241 H 0.03 0.47 -0.16 -0.55 8.43 8.23 3hiyA1 GLY 241 HA2 0.08 0.02 0.42 -0.51 4.01 4.02 3hiyA1 GLY 241 HA3 0.06 0.20 0.29 -0.51 4.01 4.04 3hiyA1 GLU 242 H 0.04 0.28 -0.58 -0.55 8.60 7.79 3hiyA1 GLU 242 HA 0.15 0.02 0.47 -0.75 4.29 4.17 3hiyA1 GLU 242 HB2 0.00 0.24 0.21 -0.04 2.09 2.51 3hiyA1 GLU 242 HB3 0.05 -0.07 0.00 -0.04 1.99 1.93 3hiyA1 GLU 242 HG2 0.01 0.10 0.07 -0.04 2.34 2.48 3hiyA1 GLU 242 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.26 3hiyA1 ALA 243 H 0.01 0.47 -0.00 -0.55 8.40 8.32 3hiyA1 ALA 243 HA 0.06 0.00 0.50 -0.75 4.34 4.15 3hiyA1 ALA 243 HB3 -0.19 0.02 0.12 -0.04 1.41 1.31 3hiyA1 VAL 244 H 0.17 0.70 -0.01 -0.55 8.24 8.54 3hiyA1 VAL 244 HA 0.19 0.02 0.37 -0.75 4.13 3.96 3hiyA1 VAL 244 HB 0.13 0.07 0.11 -0.04 2.12 2.38 3hiyA1 VAL 244 HG13 0.08 -0.02 -0.20 -0.04 0.97 0.79 3hiyA1 VAL 244 HG23 -0.01 0.04 0.03 -0.04 0.95 0.98 3hiyA1 PHE 245 H 0.34 0.61 -0.22 -0.55 8.34 8.51 3hiyA1 PHE 245 HA 0.18 -0.01 0.39 -0.75 4.62 4.43 3hiyA1 PHE 245 HB2 0.19 0.06 0.14 -0.04 3.15 3.49 3hiyA1 PHE 245 HB3 0.15 0.08 0.23 -0.04 3.06 3.47 3hiyA1 PHE 245 HD2 0.26 0.01 -0.06 -0.04 7.28 7.45 3hiyA1 PHE 245 HE2 -0.10 -0.02 -0.00 -0.04 7.38 7.22 3hiyA1 PHE 245 HZ -0.08 0.16 0.08 -0.04 7.32 7.44 3hiyA1 PHE 246 H 0.40 0.63 -0.13 -0.55 8.34 8.68 3hiyA1 PHE 246 HA -0.02 -0.02 0.43 -0.75 4.62 4.25 3hiyA1 PHE 246 HB2 0.09 0.00 0.15 -0.04 3.15 3.35 3hiyA1 PHE 246 HB3 0.07 0.19 0.23 -0.04 3.06 3.51 3hiyA1 PHE 246 HD2 0.05 0.03 -0.05 -0.04 7.28 7.26 3hiyA1 PHE 246 HE2 0.02 0.00 -0.03 -0.04 7.38 7.34 3hiyA1 PHE 246 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 3hiyA1 CYS 247 H 0.23 0.55 -0.15 -0.55 8.50 8.58 3hiyA1 CYS 247 HA -0.10 -0.02 0.38 -0.75 4.58 4.08 3hiyA1 CYS 247 HB2 -0.12 0.11 0.10 -0.04 2.97 3.02 3hiyA1 CYS 247 HB3 -0.48 -0.03 -0.03 -0.04 2.97 2.40 3hiyA1 LEU 248 H 0.05 0.62 -0.12 -0.55 8.37 8.38 3hiyA1 LEU 248 HA 0.12 0.00 0.50 -0.75 4.35 4.22 3hiyA1 LEU 248 HB2 -0.09 0.10 0.16 -0.04 1.64 1.77 3hiyA1 LEU 248 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.48 3hiyA1 LEU 248 HG 0.14 0.12 0.01 -0.04 1.64 1.87 3hiyA1 LEU 248 HD13 0.20 -0.03 -0.11 -0.04 0.93 0.95 3hiyA1 LEU 248 HD23 -0.22 -0.00 -0.06 -0.04 0.89 0.56 3hiyA1 GLN 249 H -0.35 0.69 -0.06 -0.55 8.47 8.20 3hiyA1 GLN 249 HA -0.25 0.02 0.38 -0.75 4.36 3.76 3hiyA1 GLN 249 HB2 -0.41 0.16 0.19 -0.04 2.15 2.05 3hiyA1 GLN 249 HB3 -0.26 -0.09 -0.05 -0.04 2.02 1.58 3hiyA1 GLN 249 HG2 -0.46 -0.00 -0.13 -0.04 2.40 1.77 3hiyA1 GLN 249 HG3 -1.00 0.15 0.03 -0.04 2.39 1.54 3hiyA1 GLN 249 HE21 0.15 -0.15 0.05 -0.04 6.97 6.99 3hiyA1 GLN 249 HE22 -0.03 0.74 0.10 -0.04 7.69 8.47 3hiyA1 ARG 250 H -0.35 0.63 -0.08 -0.55 8.46 8.12 3hiyA1 ARG 250 HA -0.17 -0.04 0.41 -0.75 4.34 3.79 3hiyA1 ARG 250 HB2 -0.25 0.11 0.11 -0.04 1.90 1.82 3hiyA1 ARG 250 HB3 -0.12 -0.02 -0.03 -0.04 1.80 1.59 3hiyA1 ARG 250 HG2 -1.08 0.05 -0.02 -0.04 1.67 0.57 3hiyA1 ARG 250 HG3 -0.21 -0.01 -0.01 -0.04 1.67 1.39 3hiyA1 ARG 250 HD2 -0.16 -0.03 -0.02 -0.04 3.22 2.97 3hiyA1 ARG 250 HD3 -0.20 -0.03 -0.02 -0.04 3.22 2.93 3hiyA1 PHE 251 H 0.12 0.58 -0.28 -0.55 8.34 8.21 3hiyA1 PHE 251 HA -0.04 -0.02 0.50 -0.75 4.62 4.30 3hiyA1 PHE 251 HB2 0.17 0.04 0.10 -0.04 3.15 3.41 3hiyA1 PHE 251 HB3 -0.01 0.09 0.26 -0.04 3.06 3.37 3hiyA1 PHE 251 HD2 -0.03 0.03 0.01 -0.04 7.28 7.25 3hiyA1 PHE 251 HE2 -0.19 0.08 -0.01 -0.04 7.38 7.23 3hiyA1 PHE 251 HZ 0.26 -0.05 -0.05 -0.04 7.32 7.44 3hiyA1 ALA 252 H 0.03 0.82 -0.00 -0.55 8.40 8.70 3hiyA1 ALA 252 HA -0.07 -0.02 0.34 -0.75 4.34 3.84 3hiyA1 ALA 252 HB3 -0.14 -0.00 -0.03 -0.04 1.41 1.20 3hiyA1 GLU 253 H -0.10 0.66 -0.17 -0.55 8.60 8.44 3hiyA1 GLU 253 HA -0.08 -0.02 0.36 -0.75 4.29 3.80 3hiyA1 GLU 253 HB2 -0.11 0.20 0.11 -0.04 2.09 2.25 3hiyA1 GLU 253 HB3 -0.09 0.07 0.15 -0.04 1.99 2.08 3hiyA1 GLU 253 HG2 -0.09 -0.03 -0.15 -0.04 2.34 2.03 3hiyA1 GLU 253 HG3 -0.08 -0.05 -0.01 -0.04 2.34 2.17 3hiyA1 TYR 254 H -0.07 0.73 -0.04 -0.55 8.29 8.36 3hiyA1 TYR 254 HA -0.26 -0.06 0.35 -0.75 4.56 3.84 3hiyA1 TYR 254 HB2 -0.33 0.26 0.23 -0.04 3.06 3.18 3hiyA1 TYR 254 HB3 -0.76 0.05 0.17 -0.04 2.98 2.39 3hiyA1 TYR 254 HD2 -1.02 0.03 -0.13 -0.04 7.15 5.99 3hiyA1 TYR 254 HE2 -0.78 -0.02 -0.05 -0.04 6.85 5.95 3hiyA1 TYR 255 H -0.41 0.56 -0.12 -0.55 8.29 7.77 3hiyA1 TYR 255 HA -0.15 -0.02 0.53 -0.75 4.56 4.16 3hiyA1 TYR 255 HB2 -1.80 0.13 0.03 -0.04 3.06 1.38 3hiyA1 TYR 255 HB3 -1.01 -0.05 0.07 -0.04 2.98 1.95 3hiyA1 TYR 255 HD2 -0.46 0.06 -0.00 -0.04 7.15 6.70 3hiyA1 TYR 255 HE2 -0.19 0.02 -0.06 -0.04 6.85 6.57 3hiyA1 ALA 256 H -0.14 0.40 -0.46 -0.55 8.40 7.65 3hiyA1 ALA 256 HA 0.08 0.08 0.77 -0.75 4.34 4.52 3hiyA1 ALA 256 HB3 0.02 0.03 0.01 -0.04 1.41 1.42 3hiyA1 LYS 257 H -0.14 0.40 -0.11 -0.55 8.42 8.01 3hiyA1 LYS 257 HA -0.06 0.14 0.79 -0.75 4.32 4.44 3hiyA1 LYS 257 HB2 -0.11 -0.10 0.10 -0.04 1.87 1.72 3hiyA1 LYS 257 HB3 -0.10 0.01 -0.04 -0.04 1.79 1.62 3hiyA1 LYS 257 HG2 -0.29 0.24 0.04 -0.04 1.46 1.41 3hiyA1 LYS 257 HG3 -0.25 -0.10 -0.27 -0.04 1.46 0.80 3hiyA1 LYS 257 HD2 -0.18 -0.07 -0.05 -0.04 1.69 1.35 3hiyA1 LYS 257 HD3 -0.12 -0.05 -0.04 -0.04 1.68 1.43 3hiyA1 LYS 257 HE2 -0.14 0.11 -0.27 -0.04 2.99 2.65 3hiyA1 LYS 257 HE3 -0.22 -0.01 -0.13 -0.04 2.99 2.60 3hiyA1 TYR 258 H -0.08 0.20 0.04 -0.55 8.29 7.89 3hiyA1 TYR 258 HA -0.43 -0.02 0.41 -0.75 4.56 3.76 3hiyA1 TYR 258 HB2 -0.66 0.18 0.01 -0.04 3.06 2.56 3hiyA1 TYR 258 HB3 -0.41 -0.01 0.07 -0.04 2.98 2.59 3hiyA1 TYR 258 HD2 -1.43 0.00 -0.13 -0.04 7.15 5.55 3hiyA1 TYR 258 HE2 -0.30 -0.02 -0.22 -0.04 6.85 6.27 3hiyA1 ASP 259 H -0.63 0.13 0.18 -0.55 8.40 7.53 3hiyA1 ASP 259 HA -0.27 0.12 0.58 -0.75 4.63 4.31 3hiyA1 ASP 259 HB2 -0.23 -0.13 0.11 -0.04 2.71 2.42 3hiyA1 ASP 259 HB3 -0.21 0.10 0.13 -0.04 2.70 2.68 3hiyA1 PHE 260 H -0.03 0.36 0.30 -0.55 8.34 8.41 3hiyA1 PHE 260 HA -0.19 0.26 0.62 -0.75 4.62 4.56 3hiyA1 PHE 260 HB2 -0.16 -0.01 0.12 -0.04 3.15 3.06 3hiyA1 PHE 260 HB3 -0.11 0.11 0.15 -0.04 3.06 3.16 3hiyA1 PHE 260 HD2 0.13 0.01 0.07 -0.04 7.28 7.45 3hiyA1 PHE 260 HE2 0.36 0.02 -0.05 -0.04 7.38 7.68 3hiyA1 PHE 260 HZ 0.32 -0.00 -0.06 -0.04 7.32 7.53 3hiyA1 SER 261 H -0.07 0.02 -0.08 -0.55 8.46 7.79 3hiyA1 SER 261 HA -0.04 0.16 0.46 -0.75 4.49 4.32 3hiyA1 SER 261 HB2 -0.04 0.00 0.10 -0.04 3.95 3.97 3hiyA1 SER 261 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 3hiyA1 ALA 262 H -0.20 0.05 -0.58 -0.55 8.40 7.12 3hiyA1 ALA 262 HA -0.44 0.12 0.96 -0.75 4.34 4.23 3hiyA1 ALA 262 HB3 -0.16 -0.01 0.05 -0.04 1.41 1.24 3hiyA1 GLY 263 H -0.31 0.40 0.19 -0.55 8.43 8.17 3hiyA1 GLY 263 HA2 -0.09 0.12 0.18 -0.51 4.01 3.70 3hiyA1 GLY 263 HA3 -0.12 0.02 0.26 -0.51 4.01 3.66 3hiyA1 THR 264 H 0.12 0.19 0.05 -0.55 8.28 8.08 3hiyA1 THR 264 HA 0.19 0.21 0.95 -0.75 4.39 4.99 3hiyA1 THR 264 HB -0.08 0.02 0.09 -0.04 4.32 4.31 3hiyA1 THR 264 HG23 -0.06 0.03 -0.18 -0.04 1.22 0.97 3hiyA1 VAL 265 H 0.17 0.90 0.45 -0.55 8.24 9.22 3hiyA1 VAL 265 HA 0.09 0.12 0.94 -0.75 4.13 4.53 3hiyA1 VAL 265 HB 0.11 -0.12 0.26 -0.04 2.12 2.33 3hiyA1 VAL 265 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 3hiyA1 VAL 265 HG23 0.28 0.03 -0.08 -0.04 0.95 1.14 3hiyA1 SER 266 H 0.08 0.39 0.09 -0.55 8.46 8.48 3hiyA1 SER 266 HA 0.14 0.11 0.76 -0.75 4.49 4.74 3hiyA1 SER 266 HB2 0.16 0.15 -0.34 -0.04 3.95 3.88 3hiyA1 SER 266 HB3 0.18 0.15 -0.39 -0.04 3.93 3.83 3hiyA1 LEU 267 H 0.18 0.18 0.13 -0.55 8.37 8.31 3hiyA1 LEU 267 HA 0.10 0.24 0.78 -0.75 4.35 4.72 3hiyA1 LEU 267 HB2 -0.08 -0.08 0.07 -0.04 1.64 1.51 3hiyA1 LEU 267 HB3 0.10 0.08 0.13 -0.04 1.64 1.91 3hiyA1 LEU 267 HG 0.13 -0.05 0.04 -0.04 1.64 1.71 3hiyA1 LEU 267 HD13 -0.32 0.01 0.01 -0.04 0.93 0.59 3hiyA1 LEU 267 HD23 0.03 0.09 -0.06 -0.04 0.89 0.91 3hiyA1 ILE 268 H 0.20 -0.08 -0.13 -0.55 8.25 7.69 3hiyA1 ILE 268 HA 0.21 0.26 0.49 -0.75 4.18 4.38 3hiyA1 ILE 268 HB 0.27 -0.13 0.04 -0.04 1.89 2.03 3hiyA1 ILE 268 HG12 0.17 0.16 0.05 -0.04 1.49 1.83 3hiyA1 ILE 268 HG13 0.15 -0.13 -0.04 -0.04 1.21 1.14 3hiyA1 ILE 268 HG23 0.25 0.06 -0.20 -0.04 0.93 0.99 3hiyA1 ILE 268 HD13 0.13 0.00 0.07 -0.04 0.88 1.05 3hiyA1 HIS 269 H 0.25 -0.07 -0.27 -0.55 8.41 7.78 3hiyA1 HIS 269 HA 0.09 0.27 0.62 -0.75 4.63 4.86 3hiyA1 HIS 269 HB2 0.13 0.06 -0.20 -0.04 3.26 3.21 3hiyA1 HIS 269 HB3 0.14 -0.11 0.07 -0.04 3.20 3.26 3hiyA1 HIS 269 HD2 0.09 0.25 -0.40 -0.04 6.97 6.86 3hiyA1 HIS 269 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.72 3hiyA1 PRO 270 HA 0.12 -0.01 0.45 -0.51 4.44 4.48 3hiyA1 PRO 270 HB2 0.07 0.01 -0.02 -0.04 2.28 2.30 3hiyA1 PRO 270 HB3 0.03 0.04 0.03 -0.04 2.02 2.09 3hiyA1 PRO 270 HG2 0.00 0.04 -0.07 -0.04 2.03 1.96 3hiyA1 PRO 270 HG3 0.03 0.13 -0.02 -0.04 2.03 2.14 3hiyA1 PRO 270 HD2 -0.00 0.12 -0.05 -0.04 3.68 3.70 3hiyA1 PRO 270 HD3 0.07 0.11 -0.59 -0.04 3.65 3.19 3hiyA1 ARG 271 H 0.17 0.26 0.28 -0.55 8.46 8.62 3hiyA1 ARG 271 HA 0.28 0.11 0.39 -0.75 4.34 4.37 3hiyA1 ARG 271 HB2 0.17 0.18 -0.02 -0.04 1.90 2.18 3hiyA1 ARG 271 HB3 0.16 -0.06 0.16 -0.04 1.80 2.01 3hiyA1 ARG 271 HG2 0.33 0.05 0.00 -0.04 1.67 2.02 3hiyA1 ARG 271 HG3 0.17 -0.04 -0.34 -0.04 1.67 1.41 3hiyA1 ARG 271 HD2 0.21 -0.04 -0.00 -0.04 3.22 3.35 3hiyA1 ARG 271 HD3 0.26 0.02 -0.04 -0.04 3.22 3.43 3hiyA1 ARG 272 H 0.17 0.37 -0.27 -0.55 8.46 8.17 3hiyA1 ARG 272 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 3hiyA1 ARG 272 HB2 -0.21 0.09 0.05 -0.04 1.90 1.79 3hiyA1 ARG 272 HB3 0.08 -0.06 0.04 -0.04 1.80 1.82 3hiyA1 ARG 272 HG2 0.07 0.02 -0.23 -0.04 1.67 1.48 3hiyA1 ARG 272 HG3 -0.12 -0.12 0.02 -0.04 1.67 1.40 3hiyA1 ARG 272 HD2 -0.05 -0.04 -0.17 -0.04 3.22 2.92 3hiyA1 ARG 272 HD3 -0.40 0.04 -0.05 -0.04 3.22 2.77 3hiyA1 HIS 273 H 0.10 0.04 0.20 -0.55 8.41 8.20 3hiyA1 HIS 273 HA 0.01 0.30 0.29 -0.75 4.63 4.48 3hiyA1 HIS 273 HB2 -0.01 0.07 0.18 -0.04 3.26 3.47 3hiyA1 HIS 273 HB3 0.01 -0.25 0.11 -0.04 3.20 3.02 3hiyA1 HIS 273 HD2 -0.01 0.03 0.03 -0.04 6.97 6.97 3hiyA1 HIS 273 HE1 0.01 0.04 0.10 -0.04 7.75 7.85 3hiyA1 ARG 274 H -0.41 0.91 0.39 -0.55 8.46 8.80 3hiyA1 ARG 274 HA 0.09 0.08 0.39 -0.75 4.34 4.15 3hiyA1 ARG 274 HB2 -0.05 -0.10 0.17 -0.04 1.90 1.88 3hiyA1 ARG 274 HB3 0.08 0.02 0.01 -0.04 1.80 1.86 3hiyA1 ARG 274 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.58 3hiyA1 ARG 274 HG3 -0.13 0.21 -0.23 -0.04 1.67 1.49 3hiyA1 ARG 274 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.04 3hiyA1 ARG 274 HD3 0.01 0.05 0.07 -0.04 3.22 3.30 3hiyA1 THR 275 H 0.48 0.14 -0.13 -0.55 8.28 8.22 3hiyA1 THR 275 HA 0.12 0.10 0.39 -0.75 4.39 4.25 3hiyA1 THR 275 HB 0.06 0.01 0.07 -0.04 4.32 4.42 3hiyA1 THR 275 HG23 0.14 0.03 0.02 -0.04 1.22 1.36 3hiyA1 VAL 276 H 0.18 0.17 -0.36 -0.55 8.24 7.68 3hiyA1 VAL 276 HA 0.03 0.09 0.67 -0.75 4.13 4.16 3hiyA1 VAL 276 HB 0.05 0.10 0.07 -0.04 2.12 2.30 3hiyA1 VAL 276 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 3hiyA1 VAL 276 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 3hiyA1 TYR 277 H 0.21 0.64 -0.12 -0.55 8.29 8.47 3hiyA1 TYR 277 HA 0.00 -0.01 0.39 -0.75 4.56 4.19 3hiyA1 TYR 277 HB2 0.06 -0.01 0.01 -0.04 3.06 3.08 3hiyA1 TYR 277 HB3 0.05 0.22 0.18 -0.04 2.98 3.39 3hiyA1 TYR 277 HD2 0.09 -0.02 -0.04 -0.04 7.15 7.14 3hiyA1 TYR 277 HE2 0.14 0.05 -0.31 -0.04 6.85 6.69 3hiyA1 GLU 278 H 0.12 0.49 -0.23 -0.55 8.60 8.44 3hiyA1 GLU 278 HA -0.15 0.06 0.41 -0.75 4.29 3.85 3hiyA1 GLU 278 HB2 0.07 -0.02 0.12 -0.04 2.09 2.21 3hiyA1 GLU 278 HB3 0.06 0.04 0.20 -0.04 1.99 2.25 3hiyA1 GLU 278 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.07 3hiyA1 GLU 278 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 3hiyA1 ARG 279 H -0.03 0.37 -0.29 -0.55 8.46 7.96 3hiyA1 ARG 279 HA -0.04 0.01 0.50 -0.75 4.34 4.05 3hiyA1 ARG 279 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.91 3hiyA1 ARG 279 HB3 -0.02 0.12 0.21 -0.04 1.80 2.07 3hiyA1 ARG 279 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 3hiyA1 ARG 279 HG3 -0.03 -0.02 -0.30 -0.04 1.67 1.28 3hiyA1 ARG 279 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 3hiyA1 ARG 279 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3hiyA1 VAL 280 H -0.11 0.57 -0.15 -0.55 8.24 8.00 3hiyA1 VAL 280 HA -0.14 -0.00 0.48 -0.75 4.13 3.72 3hiyA1 VAL 280 HB -0.21 0.13 0.19 -0.04 2.12 2.19 3hiyA1 VAL 280 HG13 -0.59 -0.02 -0.09 -0.04 0.97 0.24 3hiyA1 VAL 280 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.87 3hiyA1 VAL 281 H -0.34 0.69 -0.09 -0.55 8.24 7.95 3hiyA1 VAL 281 HA -0.18 0.01 0.41 -0.75 4.13 3.62 3hiyA1 VAL 281 HB -0.29 0.10 0.17 -0.04 2.12 2.06 3hiyA1 VAL 281 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 3hiyA1 VAL 281 HG23 -0.72 0.06 -0.01 -0.04 0.95 0.24 3hiyA1 ARG 282 H -0.10 0.52 -0.12 -0.55 8.46 8.21 3hiyA1 ARG 282 HA -0.03 -0.00 0.37 -0.75 4.34 3.93 3hiyA1 ARG 282 HB2 -0.04 0.11 0.22 -0.04 1.90 2.15 3hiyA1 ARG 282 HB3 -0.02 -0.03 -0.06 -0.04 1.80 1.64 3hiyA1 ARG 282 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 3hiyA1 ARG 282 HG3 -0.03 0.00 0.05 -0.04 1.67 1.65 3hiyA1 ARG 282 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 3hiyA1 ARG 282 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3hiyA1 ARG 283 H -0.05 0.52 -0.29 -0.55 8.46 8.09 3hiyA1 ARG 283 HA 0.00 0.01 0.58 -0.75 4.34 4.18 3hiyA1 ARG 283 HB2 -0.02 0.09 0.13 -0.04 1.90 2.06 3hiyA1 ARG 283 HB3 -0.01 0.10 0.07 -0.04 1.80 1.92 3hiyA1 ARG 283 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.59 3hiyA1 ARG 283 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 3hiyA1 ARG 283 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 3hiyA1 ARG 283 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 3hiyA1 HIS 284 H 0.04 0.61 -0.08 -0.55 8.41 8.45 3hiyA1 HIS 284 HA 0.11 0.07 0.45 -0.75 4.63 4.51 3hiyA1 HIS 284 HB2 -0.07 0.07 0.10 -0.04 3.26 3.33 3hiyA1 HIS 284 HB3 -0.03 0.10 0.21 -0.04 3.20 3.44 3hiyA1 HIS 284 HD2 0.08 0.04 -0.13 -0.04 6.97 6.91 3hiyA1 HIS 284 HE1 0.21 -0.15 -0.08 -0.04 7.75 7.70 3hiyA1 LEU 285 H 0.05 0.87 -0.03 -0.55 8.37 8.72 3hiyA1 LEU 285 HA -0.11 -0.04 0.40 -0.75 4.35 3.84 3hiyA1 LEU 285 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 3hiyA1 LEU 285 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.49 3hiyA1 LEU 285 HG 0.09 0.15 -0.00 -0.04 1.64 1.85 3hiyA1 LEU 285 HD13 0.01 0.01 -0.19 -0.04 0.93 0.72 3hiyA1 LEU 285 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 3hiyA1 GLU 286 H -0.01 0.45 -0.43 -0.55 8.60 8.06 3hiyA1 GLU 286 HA -0.00 0.01 0.59 -0.75 4.29 4.13 3hiyA1 GLU 286 HB2 0.00 0.16 0.23 -0.04 2.09 2.44 3hiyA1 GLU 286 HB3 0.00 -0.08 0.02 -0.04 1.99 1.89 3hiyA1 GLU 286 HG2 -0.00 -0.09 0.06 -0.04 2.34 2.27 3hiyA1 GLU 286 HG3 -0.01 0.05 0.07 -0.04 2.34 2.41 3hiyA1 LEU 287 H 0.01 0.59 -0.12 -0.55 8.37 8.31 3hiyA1 LEU 287 HA 0.05 -0.00 0.52 -0.75 4.35 4.16 3hiyA1 LEU 287 HB2 0.14 0.23 0.26 -0.04 1.64 2.23 3hiyA1 LEU 287 HB3 0.30 -0.08 0.05 -0.04 1.64 1.87 3hiyA1 LEU 287 HG 0.05 0.07 0.06 -0.04 1.64 1.78 3hiyA1 LEU 287 HD13 0.07 0.04 0.00 -0.04 0.93 1.00 3hiyA1 LEU 287 HD23 0.00 -0.02 0.03 -0.04 0.89 0.85 3hiyA1 LEU 288 H -0.12 0.54 -0.01 -0.55 8.37 8.24 3hiyA1 LEU 288 HA -0.23 -0.02 0.42 -0.75 4.35 3.76 3hiyA1 LEU 288 HB2 -0.50 0.10 0.06 -0.04 1.64 1.26 3hiyA1 LEU 288 HB3 -0.17 0.05 0.13 -0.04 1.64 1.61 3hiyA1 LEU 288 HG -0.10 -0.08 0.02 -0.04 1.64 1.44 3hiyA1 LEU 288 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 3hiyA1 LEU 288 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 3hiyA1 GLY 289 H -0.04 0.72 -0.19 -0.55 8.43 8.38 3hiyA1 GLY 289 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.77 3hiyA1 GLY 289 HA3 0.03 0.13 0.32 -0.51 4.01 3.98 3hiyA1 SER 290 H 0.01 0.42 -0.32 -0.55 8.46 8.02 3hiyA1 SER 290 HA -0.03 0.03 0.44 -0.75 4.49 4.17 3hiyA1 SER 290 HB2 -0.04 -0.06 0.07 -0.04 3.95 3.87 3hiyA1 SER 290 HB3 -0.01 0.15 0.13 -0.04 3.93 4.16 3hiyA1 ARG 291 H -0.03 0.48 -0.04 -0.55 8.46 8.32 3hiyA1 ARG 291 HA -0.21 -0.02 0.53 -0.75 4.34 3.90 3hiyA1 ARG 291 HB2 -0.05 0.07 0.17 -0.04 1.90 2.05 3hiyA1 ARG 291 HB3 -0.27 0.14 0.21 -0.04 1.80 1.84 3hiyA1 ARG 291 HG2 -1.30 -0.03 -0.00 -0.04 1.67 0.29 3hiyA1 ARG 291 HG3 -1.62 -0.03 -0.20 -0.04 1.67 -0.23 3hiyA1 ARG 291 HD2 -0.41 -0.03 0.11 -0.04 3.22 2.85 3hiyA1 ARG 291 HD3 -0.34 0.02 0.04 -0.04 3.22 2.90 3hiyA1 LYS 292 H -0.04 0.75 -0.09 -0.55 8.42 8.48 3hiyA1 LYS 292 HA 0.19 -0.06 0.43 -0.75 4.32 4.13 3hiyA1 LYS 292 HB2 0.07 0.15 0.13 -0.04 1.87 2.18 3hiyA1 LYS 292 HB3 0.10 0.10 0.13 -0.04 1.79 2.08 3hiyA1 LYS 292 HG2 -0.43 -0.05 -0.04 -0.04 1.46 0.90 3hiyA1 LYS 292 HG3 0.24 0.16 0.17 -0.04 1.46 1.99 3hiyA1 LYS 292 HD2 0.16 -0.06 0.07 -0.04 1.69 1.82 3hiyA1 LYS 292 HD3 -0.10 -0.04 -0.02 -0.04 1.68 1.48 3hiyA1 LYS 292 HE2 -0.42 -0.06 0.07 -0.04 2.99 2.54 3hiyA1 LYS 292 HE3 0.19 0.27 0.09 -0.04 2.99 3.49 3hiyA1 ARG 293 H 0.03 0.65 -0.05 -0.55 8.46 8.54 3hiyA1 ARG 293 HA -0.42 -0.03 0.50 -0.75 4.34 3.64 3hiyA1 ARG 293 HB2 -0.74 0.03 0.14 -0.04 1.90 1.29 3hiyA1 ARG 293 HB3 -0.20 0.14 0.20 -0.04 1.80 1.89 3hiyA1 ARG 293 HG2 -0.19 -0.00 -0.28 -0.04 1.67 1.16 3hiyA1 ARG 293 HG3 -0.39 -0.09 0.03 -0.04 1.67 1.18 3hiyA1 ARG 293 HD2 -0.21 0.02 -0.01 -0.04 3.22 2.98 3hiyA1 ARG 293 HD3 -0.22 -0.05 -0.02 -0.04 3.22 2.88 3hiyA1 LEU 294 H -0.08 0.64 -0.14 -0.55 8.37 8.24 3hiyA1 LEU 294 HA -0.03 -0.03 0.46 -0.75 4.35 4.00 3hiyA1 LEU 294 HB2 -0.07 -0.01 0.13 -0.04 1.64 1.65 3hiyA1 LEU 294 HB3 -0.11 0.20 0.26 -0.04 1.64 1.94 3hiyA1 LEU 294 HG -0.04 -0.06 0.04 -0.04 1.64 1.54 3hiyA1 LEU 294 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 3hiyA1 LEU 294 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.63 3hiyA1 GLU 295 H 0.03 0.52 -0.17 -0.55 8.60 8.43 3hiyA1 GLU 295 HA 0.10 -0.00 0.32 -0.75 4.29 3.96 3hiyA1 GLU 295 HB2 0.35 0.16 0.06 -0.04 2.09 2.62 3hiyA1 GLU 295 HB3 0.26 -0.09 -0.03 -0.04 1.99 2.09 3hiyA1 GLU 295 HG2 -0.28 0.27 0.05 -0.04 2.34 2.34 3hiyA1 GLU 295 HG3 -0.55 -0.10 -0.04 -0.04 2.34 1.61 3hiyA1 TRP 296 H 0.56 0.73 0.04 -0.55 7.97 8.76 3hiyA1 TRP 296 HA 0.11 0.01 0.51 -0.75 4.62 4.49 3hiyA1 TRP 296 HB2 0.07 0.10 0.17 -0.04 3.23 3.53 3hiyA1 TRP 296 HB3 0.09 -0.09 -0.02 -0.04 3.23 3.17 3hiyA1 TRP 296 HD1 0.16 -0.10 -0.00 -0.04 7.22 7.24 3hiyA1 TRP 296 HE1 0.12 0.44 0.15 -0.04 10.20 10.87 3hiyA1 TRP 296 HE3 0.16 -0.10 -0.03 -0.04 7.59 7.58 3hiyA1 TRP 296 HZ2 0.02 0.15 0.01 -0.04 7.44 7.58 3hiyA1 TRP 296 HZ3 0.17 -0.08 -0.12 -0.04 7.13 7.07 3hiyA1 TRP 296 HH2 0.06 0.15 -0.26 -0.04 7.19 7.10 3hiyA1 GLU 297 H 0.20 0.56 -0.26 -0.55 8.60 8.55 3hiyA1 GLU 297 HA 0.13 -0.04 0.40 -0.75 4.29 4.03 3hiyA1 GLU 297 HB2 0.04 0.24 0.18 -0.04 2.09 2.51 3hiyA1 GLU 297 HB3 0.04 0.07 0.08 -0.04 1.99 2.14 3hiyA1 GLU 297 HG2 0.00 -0.00 0.03 -0.04 2.34 2.32 3hiyA1 GLU 297 HG3 0.03 -0.06 0.07 -0.04 2.34 2.35 3hiyA1 LYS 298 H 0.12 0.44 -0.18 -0.55 8.42 8.25 3hiyA1 LYS 298 HA 0.05 0.02 0.51 -0.75 4.32 4.14 3hiyA1 LYS 298 HB2 0.09 0.10 0.17 -0.04 1.87 2.18 3hiyA1 LYS 298 HB3 0.07 -0.04 -0.04 -0.04 1.79 1.74 3hiyA1 LYS 298 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 3hiyA1 LYS 298 HG3 0.03 0.11 0.04 -0.04 1.46 1.59 3hiyA1 LYS 298 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3hiyA1 LYS 298 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 3hiyA1 LYS 298 HE2 0.01 0.08 -0.10 -0.04 2.99 2.94 3hiyA1 LYS 298 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 3hiyA1 HIS 299 H 0.23 0.60 -0.05 -0.55 8.41 8.65 3hiyA1 HIS 299 HA 0.11 0.02 0.47 -0.75 4.63 4.48 3hiyA1 HIS 299 HB2 0.06 -0.01 0.11 -0.04 3.26 3.38 3hiyA1 HIS 299 HB3 0.04 0.11 0.19 -0.04 3.20 3.49 3hiyA1 HIS 299 HD2 -0.05 0.06 -0.18 -0.04 6.97 6.76 3hiyA1 HIS 299 HE1 -0.29 0.01 -0.04 -0.04 7.75 7.39 3hiyA1 ILE 300 H 0.17 0.62 -0.23 -0.55 8.25 8.26 3hiyA1 ILE 300 HA 0.01 0.08 0.21 -0.75 4.18 3.73 3hiyA1 ILE 300 HB 0.11 0.11 0.11 -0.04 1.89 2.18 3hiyA1 ILE 300 HG12 0.11 0.04 -0.36 -0.04 1.49 1.24 3hiyA1 ILE 300 HG13 0.20 0.03 -0.07 -0.04 1.21 1.33 3hiyA1 ILE 300 HG23 0.05 -0.04 -0.19 -0.04 0.93 0.71 3hiyA1 ILE 300 HD13 0.16 -0.05 -0.21 -0.04 0.88 0.74 3hiyA1 ALA 301 H 0.03 0.58 -0.12 -0.55 8.40 8.34 3hiyA1 ALA 301 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 3hiyA1 ALA 301 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3hiyA1 GLU 302 H -0.10 0.36 -0.58 -0.55 8.60 7.73 3hiyA1 GLU 302 HA -0.18 0.07 0.74 -0.75 4.29 4.17 3hiyA1 GLU 302 HB2 -0.20 0.15 0.13 -0.04 2.09 2.12 3hiyA1 GLU 302 HB3 -0.45 -0.07 0.07 -0.04 1.99 1.49 3hiyA1 GLU 302 HG2 -0.06 0.08 -0.01 -0.04 2.34 2.31 3hiyA1 GLU 302 HG3 -0.09 -0.06 0.01 -0.04 2.34 2.16 3hiyA1 HIS 303 H -0.17 0.39 -0.19 -0.55 8.41 7.89 3hiyA1 HIS 303 HA -0.10 0.09 0.75 -0.75 4.63 4.62 3hiyA1 HIS 303 HB2 -0.48 0.05 0.11 -0.04 3.26 2.90 3hiyA1 HIS 303 HB3 -0.14 -0.12 0.13 -0.04 3.20 3.03 3hiyA1 HIS 303 HD2 -0.06 -0.05 0.05 -0.04 6.97 6.87 3hiyA1 HIS 303 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 3hiyA1 LYS 304 H -0.04 0.19 -0.10 -0.55 8.42 7.92 3hiyA1 LYS 304 HA 0.00 0.17 0.32 -0.75 4.32 4.07 3hiyA1 LYS 304 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 3hiyA1 LYS 304 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 3hiyA1 LYS 304 HG2 -0.03 0.18 0.03 -0.04 1.46 1.60 3hiyA1 LYS 304 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 3hiyA1 LYS 304 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 3hiyA1 LYS 304 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3hiyA1 LYS 304 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 3hiyA1 LYS 304 HE3 -0.02 0.14 0.07 -0.04 2.99 3.13 3hiyA1 GLU 305 H 0.02 0.06 -0.27 -0.55 8.60 7.87 3hiyA1 GLU 305 HA 0.02 0.11 0.46 -0.75 4.29 4.13 3hiyA1 GLU 305 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 3hiyA1 GLU 305 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 3hiyA1 GLU 305 HG2 0.02 0.07 -0.24 -0.04 2.34 2.15 3hiyA1 GLU 305 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 3hiyA1 ASP 306 H 0.04 0.48 -0.27 -0.55 8.40 8.11 3hiyA1 ASP 306 HA 0.03 0.06 0.72 -0.75 4.63 4.69 3hiyA1 ASP 306 HB2 0.06 0.24 0.10 -0.04 2.71 3.07 3hiyA1 ASP 306 HB3 0.12 -0.10 0.12 -0.04 2.70 2.79 3hiyA1 GLY 307 H 0.03 0.45 -0.34 -0.55 8.43 8.03 3hiyA1 GLY 307 HA2 0.07 0.16 0.57 -0.51 4.01 4.29 3hiyA1 GLY 307 HA3 0.05 -0.08 0.29 -0.51 4.01 3.76 3hiyA1 PRO 308 HA 0.05 0.06 0.32 -0.51 4.44 4.36 3hiyA1 PRO 308 HB2 0.04 0.04 0.04 -0.04 2.28 2.36 3hiyA1 PRO 308 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 3hiyA1 PRO 308 HG2 0.04 0.01 -0.07 -0.04 2.03 1.98 3hiyA1 PRO 308 HG3 0.03 0.01 0.06 -0.04 2.03 2.08 3hiyA1 PRO 308 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 3hiyA1 PRO 308 HD3 0.03 0.10 0.29 -0.04 3.65 4.04 3hiyA1 LEU 309 H 0.07 0.10 0.09 -0.55 8.37 8.08 3hiyA1 LEU 309 HA 0.21 0.09 0.45 -0.75 4.35 4.34 3hiyA1 LEU 309 HB2 0.11 0.02 0.09 -0.04 1.64 1.82 3hiyA1 LEU 309 HB3 0.05 -0.03 0.11 -0.04 1.64 1.73 3hiyA1 LEU 309 HG 0.43 0.04 -0.02 -0.04 1.64 2.05 3hiyA1 LEU 309 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.85 3hiyA1 LEU 309 HD23 -0.01 -0.01 -0.35 -0.04 0.89 0.48 3hiyA1 ASP 310 H 0.24 0.23 0.22 -0.55 8.40 8.55 3hiyA1 ASP 310 HA 0.11 0.09 0.67 -0.75 4.63 4.75 3hiyA1 ASP 310 HB2 0.11 0.24 0.11 -0.04 2.71 3.13 3hiyA1 ASP 310 HB3 0.19 0.01 0.25 -0.04 2.70 3.11 3hiyA1 GLU 311 H 0.08 0.28 0.18 -0.55 8.60 8.60 3hiyA1 GLU 311 HA 0.12 0.08 0.33 -0.75 4.29 4.07 3hiyA1 GLU 311 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 3hiyA1 GLU 311 HB3 0.05 0.04 0.04 -0.04 1.99 2.08 3hiyA1 GLU 311 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 3hiyA1 GLU 311 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 3hiyA1 ASN 312 H 0.10 0.09 -0.16 -0.55 8.53 8.02 3hiyA1 ASN 312 HA 0.07 0.13 0.60 -0.75 4.76 4.80 3hiyA1 ASN 312 HB2 0.08 -0.01 0.06 -0.04 2.88 2.96 3hiyA1 ASN 312 HB3 0.06 0.07 0.00 -0.04 2.79 2.88 3hiyA1 ASN 312 HD21 0.04 0.02 0.00 -0.04 7.03 7.05 3hiyA1 ASN 312 HD22 0.04 0.04 0.04 -0.04 7.74 7.82 3hiyA1 ASP 313 H 0.18 0.10 -0.21 -0.55 8.40 7.93 3hiyA1 ASP 313 HA 0.17 0.08 0.36 -0.75 4.63 4.48 3hiyA1 ASP 313 HB2 0.24 -0.10 0.17 -0.04 2.71 2.99 3hiyA1 ASP 313 HB3 0.57 0.06 -0.01 -0.04 2.70 3.28 3hiyA1 PHE 314 H 0.33 0.38 -0.06 -0.55 8.34 8.44 3hiyA1 PHE 314 HA -0.52 0.08 0.44 -0.75 4.62 3.86 3hiyA1 PHE 314 HB2 -0.24 -0.02 0.04 -0.04 3.15 2.89 3hiyA1 PHE 314 HB3 -0.14 0.01 0.08 -0.04 3.06 2.97 3hiyA1 PHE 314 HD2 -1.16 0.01 -0.09 -0.04 7.28 5.99 3hiyA1 PHE 314 HE2 -0.56 -0.02 -0.15 -0.04 7.38 6.61 3hiyA1 PHE 314 HZ -0.28 0.36 0.16 -0.04 7.32 7.52 3hiyA1 SER 315 H 0.13 0.50 -0.18 -0.55 8.46 8.37 3hiyA1 SER 315 HA -0.03 -0.01 0.38 -0.75 4.49 4.09 3hiyA1 SER 315 HB2 0.07 0.18 0.25 -0.04 3.95 4.41 3hiyA1 SER 315 HB3 0.04 0.03 0.16 -0.04 3.93 4.13 3hiyA1 ALA 316 H 0.03 0.53 -0.18 -0.55 8.40 8.23 3hiyA1 ALA 316 HA -0.00 -0.00 0.47 -0.75 4.34 4.05 3hiyA1 ALA 316 HB3 0.05 -0.02 0.09 -0.04 1.41 1.49 3hiyA1 SER 317 H -0.04 0.49 -0.18 -0.55 8.46 8.19 3hiyA1 SER 317 HA 0.00 -0.04 0.41 -0.75 4.49 4.11 3hiyA1 SER 317 HB2 0.18 0.05 0.22 -0.04 3.95 4.36 3hiyA1 SER 317 HB3 -0.42 0.18 0.26 -0.04 3.93 3.90 3hiyA1 GLN 319 HA -0.03 -0.13 0.35 -0.75 4.36 3.79 3hiyA1 GLN 319 HB2 -0.02 0.11 0.16 -0.04 2.15 2.35 3hiyA1 GLN 319 HB3 -0.02 0.12 0.10 -0.04 2.02 2.18 3hiyA1 GLN 319 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 3hiyA1 GLN 319 HG3 -0.00 -0.05 -0.08 -0.04 2.39 2.22 3hiyA1 GLN 319 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 3hiyA1 GLN 319 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 3hiyA1 ASN 320 H -0.03 0.63 -0.70 -0.55 8.53 7.89 3hiyA1 ASN 320 HA 0.00 -0.01 0.58 -0.75 4.76 4.58 3hiyA1 ASN 320 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 3hiyA1 ASN 320 HB3 -0.00 0.13 0.16 -0.04 2.79 3.03 3hiyA1 ASN 320 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 3hiyA1 ASN 320 HD22 0.01 0.00 0.09 -0.04 7.74 7.80 3hiyA1 GLU 321 H -0.04 0.52 0.17 -0.55 8.60 8.71 3hiyA1 GLU 321 HA 0.01 0.04 0.52 -0.75 4.29 4.10 3hiyA1 GLU 321 HB2 -0.05 0.03 -0.01 -0.04 2.09 2.02 3hiyA1 GLU 321 HB3 0.00 -0.03 -0.03 -0.04 1.99 1.89 3hiyA1 GLU 321 HG2 -0.06 0.21 0.06 -0.04 2.34 2.51 3hiyA1 GLU 321 HG3 -0.06 -0.04 -0.01 -0.04 2.34 2.19 3hiyA1 THR 322 H -0.02 0.20 -0.26 -0.55 8.28 7.65 3hiyA1 THR 322 HA 0.01 0.04 0.36 -0.75 4.39 4.05 3hiyA1 THR 322 HB -0.01 0.18 0.13 -0.04 4.32 4.58 3hiyA1 THR 322 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 3hiyA1 THR 323 H 0.01 0.46 -0.27 -0.55 8.28 7.94 3hiyA1 THR 323 HA 0.03 0.01 0.45 -0.75 4.39 4.13 3hiyA1 THR 323 HB 0.01 0.10 0.20 -0.04 4.32 4.59 3hiyA1 THR 323 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.15 3hiyA1 GLN 324 H 0.03 0.37 -0.33 -0.55 8.47 8.00 3hiyA1 GLN 324 HA 0.05 0.08 0.76 -0.75 4.36 4.50 3hiyA1 GLN 324 HB2 0.04 0.17 0.17 -0.04 2.15 2.49 3hiyA1 GLN 324 HB3 0.05 -0.19 0.15 -0.04 2.02 1.99 3hiyA1 GLN 324 HG2 0.03 -0.08 0.05 -0.04 2.40 2.36 3hiyA1 GLN 324 HG3 0.02 0.13 0.03 -0.04 2.39 2.53 3hiyA1 GLN 324 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 3hiyA1 GLN 324 HE22 0.01 -0.10 0.02 -0.04 7.69 7.59 3hiyA1 ARG 325 H 0.07 0.37 -0.65 -0.55 8.46 7.70 3hiyA1 ARG 325 HA 0.20 0.03 0.99 -0.75 4.34 4.81 3hiyA1 ARG 325 HB2 0.05 0.04 0.07 -0.04 1.90 2.02 3hiyA1 ARG 325 HB3 0.06 -0.03 0.10 -0.04 1.80 1.88 3hiyA1 ARG 325 HG2 0.14 -0.04 -0.30 -0.04 1.67 1.43 3hiyA1 ARG 325 HG3 0.09 0.00 -0.40 -0.04 1.67 1.32 3hiyA1 ARG 325 HD2 0.10 -0.00 -0.11 -0.04 3.22 3.16 3hiyA1 ARG 325 HD3 0.08 -0.04 -0.10 -0.04 3.22 3.11 3hiyA1 PRO 326 HA 0.11 0.04 0.60 -0.51 4.44 4.67 3hiyA1 PRO 326 HB2 0.08 -0.08 -0.10 -0.04 2.28 2.14 3hiyA1 PRO 326 HB3 0.07 0.06 0.08 -0.04 2.02 2.18 3hiyA1 PRO 326 HG2 0.10 0.00 0.07 -0.04 2.03 2.16 3hiyA1 PRO 326 HG3 0.07 0.10 0.05 -0.04 2.03 2.21 3hiyA1 PRO 326 HD2 0.12 0.11 -0.15 -0.04 3.68 3.72 3hiyA1 PRO 326 HD3 0.08 0.25 -0.08 -0.04 3.65 3.86 3hiyA1 SER 327 H 0.14 0.11 0.22 -0.55 8.46 8.38 3hiyA1 SER 327 HA 0.36 0.17 0.59 -0.75 4.49 4.86 3hiyA1 SER 327 HB2 0.28 0.11 0.09 -0.04 3.95 4.39 3hiyA1 SER 327 HB3 0.28 0.02 0.03 -0.04 3.93 4.23 3hiyA1 ASN 328 H 0.10 -0.04 -0.09 -0.55 8.53 7.95 3hiyA1 ASN 328 HA 0.05 0.23 0.56 -0.75 4.76 4.85 3hiyA1 ASN 328 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 3hiyA1 ASN 328 HB3 0.05 -0.03 -0.00 -0.04 2.79 2.77 3hiyA1 ASN 328 HD21 0.03 0.02 0.03 -0.04 7.03 7.06 3hiyA1 ASN 328 HD22 0.03 -0.00 0.04 -0.04 7.74 7.77 3hiyA1 SER 329 H 0.05 0.29 -0.49 -0.55 8.46 7.77 3hiyA1 SER 329 HA 0.02 0.16 0.86 -0.75 4.49 4.78 3hiyA1 SER 329 HB2 0.04 0.11 0.10 -0.04 3.95 4.16 3hiyA1 SER 329 HB3 0.05 -0.10 -0.14 -0.04 3.93 3.71 3hiyA1 PRO 330 HA -0.16 -0.00 0.28 -0.51 4.44 4.04 3hiyA1 PRO 330 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 3hiyA1 PRO 330 HB3 -0.14 -0.05 -0.00 -0.04 2.02 1.79 3hiyA1 PRO 330 HG2 0.01 0.60 0.06 -0.04 2.03 2.66 3hiyA1 PRO 330 HG3 -0.03 -0.19 0.01 -0.04 2.03 1.78 3hiyA1 PRO 330 HD2 0.02 0.19 0.22 -0.04 3.68 4.07 3hiyA1 PRO 330 HD3 -0.01 0.04 0.19 -0.04 3.65 3.83 3hiyA1 TYR 331 H 0.11 0.21 -0.21 -0.55 8.29 7.85 3hiyA1 TYR 331 HA -0.14 0.22 0.85 -0.75 4.56 4.73 3hiyA1 TYR 331 HB2 0.08 0.07 -0.01 -0.04 3.06 3.17 3hiyA1 TYR 331 HB3 -0.01 -0.08 -0.11 -0.04 2.98 2.74 3hiyA1 TYR 331 HD2 -0.71 0.01 -0.10 -0.04 7.15 6.31 3hiyA1 TYR 331 HE2 -0.39 0.00 -0.11 -0.04 6.85 6.31 3hiyA1 VAL 332 H 0.25 0.28 0.05 -0.55 8.24 8.27 3hiyA1 VAL 332 HA 0.02 0.16 0.79 -0.75 4.13 4.34 3hiyA1 VAL 332 HB -0.06 -0.04 0.21 -0.04 2.12 2.19 3hiyA1 VAL 332 HG13 -0.64 0.00 -0.05 -0.04 0.97 0.25 3hiyA1 VAL 332 HG23 0.01 0.07 -0.14 -0.04 0.95 0.85 3hiyA1 VAL 333 H 0.07 0.12 -0.10 -0.55 8.24 7.78 3hiyA1 VAL 333 HA 0.05 0.23 0.97 -0.75 4.13 4.64 3hiyA1 VAL 333 HB -0.01 -0.16 0.03 -0.04 2.12 1.94 3hiyA1 VAL 333 HG13 -0.12 0.03 -0.14 -0.04 0.97 0.70 3hiyA1 VAL 333 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.73 3hiyA1 GLU 334 H 0.04 0.71 0.20 -0.55 8.60 9.01 3hiyA1 GLU 334 HA 0.11 0.24 0.40 -0.75 4.29 4.29 3hiyA1 GLU 334 HB2 0.07 0.10 0.07 -0.04 2.09 2.30 3hiyA1 GLU 334 HB3 0.16 -0.18 0.22 -0.04 1.99 2.15 3hiyA1 GLU 334 HG2 0.22 0.03 -0.27 -0.04 2.34 2.28 3hiyA1 GLU 334 HG3 0.56 0.12 -0.07 -0.04 2.34 2.90 3hiyA1 ASP 335 H 0.08 0.89 0.32 -0.55 8.40 9.14 3hiyA1 ASP 335 HA -0.03 0.10 0.72 -0.75 4.63 4.67 3hiyA1 ASP 335 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 3hiyA1 ASP 335 HB3 -0.07 -0.11 0.16 -0.04 2.70 2.64 3hiyA1 PHE 336 H -0.90 0.23 0.17 -0.55 8.34 7.29 3hiyA1 PHE 336 HA -0.18 0.13 0.30 -0.75 4.62 4.13 3hiyA1 PHE 336 HB2 -0.12 0.02 0.09 -0.04 3.15 3.10 3hiyA1 PHE 336 HB3 -0.06 -0.02 0.10 -0.04 3.06 3.04 3hiyA1 PHE 336 HD2 -0.07 0.03 -0.03 -0.04 7.28 7.17 3hiyA1 PHE 336 HE2 -0.04 0.02 0.02 -0.04 7.38 7.33 3hiyA1 PHE 336 HZ 0.16 0.10 0.02 -0.04 7.32 7.56 3hiyA1 VAL 337 H -0.37 0.02 -0.35 -0.55 8.24 6.99 3hiyA1 VAL 337 HA -0.06 0.30 0.86 -0.75 4.13 4.49 3hiyA1 VAL 337 HB -0.06 0.01 0.14 -0.04 2.12 2.17 3hiyA1 VAL 337 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 3hiyA1 VAL 337 HG23 -0.23 0.02 -0.04 -0.04 0.95 0.66 3hiyA1 ASN 338 H -0.30 0.09 -0.10 -0.55 8.53 7.67 3hiyA1 ASN 338 HA -0.13 0.17 0.55 -0.75 4.76 4.59 3hiyA1 ASN 338 HB2 0.01 0.09 0.13 -0.04 2.88 3.07 3hiyA1 ASN 338 HB3 -0.06 0.07 -0.17 -0.04 2.79 2.60 3hiyA1 ASN 338 HD21 -0.11 0.02 -0.06 -0.04 7.03 6.83 3hiyA1 ASN 338 HD22 -0.09 0.01 -0.05 -0.04 7.74 7.57 3hiyA1 TYR 339 H -0.49 0.09 0.10 -0.55 8.29 7.44 3hiyA1 TYR 339 HA 0.08 0.09 0.30 -0.75 4.56 4.27 3hiyA1 TYR 339 HB2 -0.32 0.15 -0.11 -0.04 3.06 2.74 3hiyA1 TYR 339 HB3 -0.04 0.01 0.10 -0.04 2.98 3.02 3hiyA1 TYR 339 HD2 -0.31 0.00 -0.19 -0.04 7.15 6.61 3hiyA1 TYR 339 HE2 0.11 -0.02 -0.33 -0.04 6.85 6.57 3hiyA1 VAL 340 H 0.00 -0.14 -0.71 -0.55 8.24 6.83 3hiyA1 VAL 340 HA 0.12 0.25 0.41 -0.75 4.13 4.15 3hiyA1 VAL 340 HB -0.00 -0.22 0.04 -0.04 2.12 1.90 3hiyA1 VAL 340 HG13 0.05 0.03 -0.15 -0.04 0.97 0.86 3hiyA1 VAL 340 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 3hiyA1 ASN 341 H 0.17 0.73 0.37 -0.55 8.53 9.24 3hiyA1 ASN 341 HA 0.12 0.15 0.76 -0.75 4.76 5.04 3hiyA1 ASN 341 HB2 0.26 0.10 0.10 -0.04 2.88 3.30 3hiyA1 ASN 341 HB3 0.16 0.12 0.30 -0.04 2.79 3.33 3hiyA1 ASN 341 HD21 0.08 0.27 0.10 -0.04 7.03 7.43 3hiyA1 ASN 341 HD22 0.14 0.51 0.13 -0.04 7.74 8.48 3hiyA1 CYS 342 H 0.11 0.41 0.00 -0.55 8.50 8.47 3hiyA1 CYS 342 HA 0.10 0.08 0.33 -0.75 4.58 4.34 3hiyA1 CYS 342 HB2 0.23 -0.10 0.07 -0.04 2.97 3.13 3hiyA1 CYS 342 HB3 0.19 -0.05 0.02 -0.04 2.97 3.09 3hiyA1 GLY 343 H 0.10 0.13 -0.57 -0.55 8.43 7.54 3hiyA1 GLY 343 HA2 0.21 0.13 0.81 -0.51 4.01 4.65 3hiyA1 GLY 343 HA3 0.20 -0.00 0.22 -0.51 4.01 3.92 3hiyA1 ARG 344 H 0.10 0.51 -0.14 -0.55 8.46 8.37 3hiyA1 ARG 344 HA 0.09 0.15 0.36 -0.75 4.34 4.19 3hiyA1 ARG 344 HB2 0.08 -0.03 0.11 -0.04 1.90 2.02 3hiyA1 ARG 344 HB3 0.10 0.12 0.20 -0.04 1.80 2.17 3hiyA1 ARG 344 HG2 0.07 -0.11 0.02 -0.04 1.67 1.61 3hiyA1 ARG 344 HG3 0.05 -0.05 -0.34 -0.04 1.67 1.30 3hiyA1 ARG 344 HD2 0.06 0.19 0.07 -0.04 3.22 3.50 3hiyA1 ARG 344 HD3 0.08 0.16 0.02 -0.04 3.22 3.43 3hiyA1 ARG 345 H 0.07 0.03 -0.46 -0.55 8.46 7.54 3hiyA1 ARG 345 HA 0.02 0.11 0.35 -0.75 4.34 4.06 3hiyA1 ARG 345 HB2 0.03 -0.01 0.00 -0.04 1.90 1.88 3hiyA1 ARG 345 HB3 0.01 0.02 -0.01 -0.04 1.80 1.78 3hiyA1 ARG 345 HG2 0.02 0.01 -0.00 -0.04 1.67 1.65 3hiyA1 ARG 345 HG3 0.03 0.00 -0.09 -0.04 1.67 1.57 3hiyA1 ARG 345 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 3hiyA1 ARG 345 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 3hiyA1 VAL 346 H 0.01 0.18 -0.39 -0.55 8.24 7.49 3hiyA1 VAL 346 HA -0.10 0.26 0.49 -0.75 4.13 4.03 3hiyA1 VAL 346 HB 0.01 0.02 0.08 -0.04 2.12 2.19 3hiyA1 VAL 346 HG13 -0.18 0.02 -0.13 -0.04 0.97 0.64 3hiyA1 VAL 346 HG23 -0.60 -0.03 -0.15 -0.04 0.95 0.13 3hiyA1 GLN 347 H -0.04 0.22 0.33 -0.55 8.47 8.43 3hiyA1 GLN 347 HA -0.00 0.17 0.58 -0.75 4.36 4.35 3hiyA1 GLN 347 HB2 -0.02 -0.03 0.21 -0.04 2.15 2.27 3hiyA1 GLN 347 HB3 -0.01 -0.12 0.17 -0.04 2.02 2.01 3hiyA1 GLN 347 HG2 -0.02 0.24 0.18 -0.04 2.40 2.76 3hiyA1 GLN 347 HG3 -0.01 -0.04 0.11 -0.04 2.39 2.40 3hiyA1 GLN 347 HE21 0.00 0.00 0.04 -0.04 6.97 6.97 3hiyA1 GLN 347 HE22 -0.01 -0.04 0.05 -0.04 7.69 7.66 3hiyA1 ALA 348 H -0.01 0.20 0.22 -0.55 8.40 8.26 3hiyA1 ALA 348 HA -0.03 0.11 0.39 -0.75 4.34 4.06 3hiyA1 ALA 348 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 3hiyA1 SER 349 H -0.01 0.06 -0.27 -0.55 8.46 7.69 3hiyA1 SER 349 HA -0.01 0.10 0.47 -0.75 4.49 4.30 3hiyA1 SER 349 HB2 -0.02 0.04 0.07 -0.04 3.95 4.01 3hiyA1 SER 349 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.95 3hiyA1 ARG 350 H -0.02 0.46 -0.17 -0.55 8.46 8.18 3hiyA1 ARG 350 HA 0.01 0.07 0.70 -0.75 4.34 4.36 3hiyA1 ARG 350 HB2 -0.05 0.16 0.12 -0.04 1.90 2.08 3hiyA1 ARG 350 HB3 -0.06 -0.06 0.08 -0.04 1.80 1.72 3hiyA1 ARG 350 HG2 -0.04 -0.09 0.13 -0.04 1.67 1.63 3hiyA1 ARG 350 HG3 -0.07 0.18 0.02 -0.04 1.67 1.76 3hiyA1 ARG 350 HD2 -0.03 -0.03 0.07 -0.04 3.22 3.19 3hiyA1 ARG 350 HD3 -0.03 -0.08 -0.18 -0.04 3.22 2.89 3hiyA1 VAL 351 H 0.01 0.33 -0.30 -0.55 8.24 7.73 3hiyA1 VAL 351 HA 0.15 0.02 0.21 -0.75 4.13 3.75 3hiyA1 VAL 351 HB -0.03 0.17 0.08 -0.04 2.12 2.30 3hiyA1 VAL 351 HG13 -0.13 -0.00 -0.04 -0.04 0.97 0.76 3hiyA1 VAL 351 HG23 -0.10 -0.00 -0.01 -0.04 0.95 0.79 3hiyA1 ARG 352 H 0.03 0.14 -0.77 -0.55 8.46 7.30 3hiyA1 ARG 352 HA 0.05 0.09 0.49 -0.75 4.34 4.23 3hiyA1 ARG 352 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 3hiyA1 ARG 352 HB3 0.03 0.10 0.10 -0.04 1.80 1.99 3hiyA1 ARG 352 HG2 0.06 0.02 -0.43 -0.04 1.67 1.27 3hiyA1 ARG 352 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.60 3hiyA1 ARG 352 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 3hiyA1 ARG 352 HD3 0.01 0.02 0.02 -0.04 3.22 3.24 3hiyA1 HIS 353 H 0.12 0.21 0.04 -0.55 8.41 8.23 3hiyA1 HIS 353 HA -0.01 0.03 0.33 -0.75 4.63 4.23 3hiyA1 HIS 353 HB2 -0.04 0.01 0.15 -0.04 3.26 3.33 3hiyA1 HIS 353 HB3 -0.06 0.04 0.27 -0.04 3.20 3.40 3hiyA1 HIS 353 HD2 -0.04 -0.06 -0.01 -0.04 6.97 6.81 3hiyA1 HIS 353 HE1 -0.16 0.19 -0.01 -0.04 7.75 7.73 3hiyA1 ILE 354 H -0.09 0.24 0.03 -0.55 8.25 7.87 3hiyA1 ILE 354 HA -0.31 0.04 0.34 -0.75 4.18 3.49 3hiyA1 ILE 354 HB 0.05 0.05 -0.04 -0.04 1.89 1.91 3hiyA1 ILE 354 HG12 -0.28 -0.00 0.05 -0.04 1.49 1.23 3hiyA1 ILE 354 HG13 -0.25 -0.01 0.12 -0.04 1.21 1.03 3hiyA1 ILE 354 HG23 0.31 0.01 -0.21 -0.04 0.93 1.00 3hiyA1 ILE 354 HD13 -0.59 -0.00 -0.08 -0.04 0.88 0.17 3hiyA1 GLN 355 H 0.11 0.24 -0.75 -0.55 8.47 7.53 3hiyA1 GLN 355 HA 0.33 0.06 0.14 -0.75 4.36 4.14 3hiyA1 GLN 355 HB2 0.15 0.53 0.24 -0.04 2.15 3.03 3hiyA1 GLN 355 HB3 0.11 -0.06 0.06 -0.04 2.02 2.10 3hiyA1 GLN 355 HG2 0.12 -0.08 0.07 -0.04 2.40 2.47 3hiyA1 GLN 355 HG3 0.19 0.04 0.18 -0.04 2.39 2.76 3hiyA1 GLN 355 HE21 -0.21 -0.05 0.01 -0.04 6.97 6.68 3hiyA1 GLN 355 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 3hiyA1 GLN 356 H 0.07 0.66 -0.15 -0.55 8.47 8.51 3hiyA1 GLN 356 HA 0.08 0.05 0.83 -0.75 4.36 4.57 3hiyA1 GLN 356 HB2 0.06 -0.05 0.13 -0.04 2.15 2.25 3hiyA1 GLN 356 HB3 0.07 0.26 0.29 -0.04 2.02 2.59 3hiyA1 GLN 356 HG2 0.05 -0.06 -0.21 -0.04 2.40 2.14 3hiyA1 GLN 356 HG3 0.05 -0.06 0.01 -0.04 2.39 2.34 3hiyA1 GLN 356 HE21 0.18 -0.03 -0.01 -0.04 6.97 7.07 3hiyA1 GLN 356 HE22 0.06 0.05 0.02 -0.04 7.69 7.77 3hiyA1 GLU 357 H -0.03 0.60 0.10 -0.55 8.60 8.72 3hiyA1 GLU 357 HA 0.05 -0.02 0.24 -0.75 4.29 3.81 3hiyA1 GLU 357 HB2 -0.31 0.05 0.03 -0.04 2.09 1.81 3hiyA1 GLU 357 HB3 -0.11 -0.00 0.02 -0.04 1.99 1.87 3hiyA1 GLU 357 HG2 0.01 -0.06 0.02 -0.04 2.34 2.26 3hiyA1 GLU 357 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.18 3hiyA1 PHE 358 H 0.23 0.25 -0.63 -0.55 8.34 7.63 3hiyA1 PHE 358 HA 0.07 0.09 0.84 -0.75 4.62 4.86 3hiyA1 PHE 358 HB2 0.12 0.08 -0.01 -0.04 3.15 3.30 3hiyA1 PHE 358 HB3 0.05 0.06 -0.26 -0.04 3.06 2.87 3hiyA1 PHE 358 HD2 -0.04 0.02 -0.07 -0.04 7.28 7.15 3hiyA1 PHE 358 HE2 -0.48 -0.04 -0.11 -0.04 7.38 6.71 3hiyA1 PHE 358 HZ -0.00 -0.02 -0.08 -0.04 7.32 7.18 3hiyA1 ASN 359 H 0.18 0.27 -0.06 -0.55 8.53 8.38 3hiyA1 ASN 359 HA 0.06 0.01 0.47 -0.75 4.76 4.55 3hiyA1 ASN 359 HB2 0.08 0.16 0.34 -0.04 2.88 3.41 3hiyA1 ASN 359 HB3 0.05 -0.12 0.08 -0.04 2.79 2.75 3hiyA1 ASN 359 HD21 0.07 0.12 0.23 -0.04 7.03 7.41 3hiyA1 ASN 359 HD22 0.13 -0.09 0.23 -0.04 7.74 7.97 3hiyA1 ARG 360 H 0.09 0.26 -0.54 -0.55 8.46 7.71 3hiyA1 ARG 360 HA 0.03 0.03 0.51 -0.75 4.34 4.16 3hiyA1 ARG 360 HB2 0.05 -0.02 -0.11 -0.04 1.90 1.78 3hiyA1 ARG 360 HB3 0.08 0.06 -0.04 -0.04 1.80 1.86 3hiyA1 ARG 360 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 3hiyA1 ARG 360 HG3 0.04 -0.06 -0.04 -0.04 1.67 1.56 3hiyA1 ARG 360 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.13 3hiyA1 ARG 360 HD3 0.10 0.11 -0.14 -0.04 3.22 3.25 3hiyA1 LEU 361 H 0.05 0.30 -0.22 -0.55 8.37 7.95 3hiyA1 LEU 361 HA -0.09 0.07 0.64 -0.75 4.35 4.22 3hiyA1 LEU 361 HB2 -0.33 0.12 0.21 -0.04 1.64 1.60 3hiyA1 LEU 361 HB3 -0.25 0.06 0.20 -0.04 1.64 1.61 3hiyA1 LEU 361 HG -0.36 -0.02 -0.16 -0.04 1.64 1.06 3hiyA1 LEU 361 HD13 -0.73 -0.01 0.04 -0.04 0.93 0.19 3hiyA1 LEU 361 HD23 -1.15 -0.02 -0.01 -0.04 0.89 -0.32 3hiyA1 ARG 362 H -0.03 0.49 -0.26 -0.55 8.46 8.11 3hiyA1 ARG 362 HA -0.11 0.09 0.33 -0.75 4.34 3.90 3hiyA1 ARG 362 HB2 -0.06 -0.10 -0.04 -0.04 1.90 1.66 3hiyA1 ARG 362 HB3 -0.07 -0.09 -0.33 -0.04 1.80 1.27 3hiyA1 ARG 362 HG2 -0.00 0.12 -0.18 -0.04 1.67 1.56 3hiyA1 ARG 362 HG3 0.00 0.08 -0.05 -0.04 1.67 1.67 3hiyA1 ARG 362 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 3hiyA1 ARG 362 HD3 -0.01 0.06 -0.16 -0.04 3.22 3.06 3hiyA1 GLU 363 H -0.02 0.22 -0.62 -0.55 8.60 7.62 3hiyA1 GLU 363 HA -0.02 -0.05 0.47 -0.75 4.29 3.94 3hiyA1 GLU 363 HB2 0.00 0.32 0.18 -0.04 2.09 2.55 3hiyA1 GLU 363 HB3 -0.00 0.11 0.12 -0.04 1.99 2.18 3hiyA1 GLU 363 HG2 -0.00 -0.13 0.10 -0.04 2.34 2.27 3hiyA1 GLU 363 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 3hiyA1 LEU 365 HA -0.07 -0.10 0.17 -0.75 4.35 3.60 3hiyA1 LEU 365 HB2 -0.18 0.02 -0.02 -0.04 1.64 1.42 3hiyA1 LEU 365 HB3 -0.37 -0.08 -0.04 -0.04 1.64 1.11 3hiyA1 LEU 365 HG -0.18 0.28 0.08 -0.04 1.64 1.78 3hiyA1 LEU 365 HD13 -0.24 -0.02 -0.21 -0.04 0.93 0.41 3hiyA1 LEU 365 HD23 -0.09 -0.04 -0.01 -0.04 0.89 0.71 3hiyA1 ILE 366 H -0.05 0.26 -0.98 -0.55 8.25 6.92 3hiyA1 ILE 366 HA -0.00 0.14 0.85 -0.75 4.18 4.41 3hiyA1 ILE 366 HB -0.04 0.11 0.16 -0.04 1.89 2.07 3hiyA1 ILE 366 HG12 -0.12 -0.04 -0.17 -0.04 1.49 1.12 3hiyA1 ILE 366 HG13 -0.12 -0.01 -0.23 -0.04 1.21 0.81 3hiyA1 ILE 366 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.75 3hiyA1 ILE 366 HD13 -0.10 0.02 -0.01 -0.04 0.88 0.75 3hiyA1 ASP 367 H -0.02 0.28 0.13 -0.55 8.40 8.25 3hiyA1 ASP 367 HA 0.00 0.01 0.49 -0.75 4.63 4.38 3hiyA1 ASP 367 HB2 -0.01 0.13 0.23 -0.04 2.71 3.02 3hiyA1 ASP 367 HB3 -0.00 -0.06 0.10 -0.04 2.70 2.70 3hiyA1 LYS 368 H -0.01 0.83 0.08 -0.55 8.42 8.76 3hiyA1 LYS 368 HA 0.00 0.05 0.50 -0.75 4.32 4.12 3hiyA1 LYS 368 HB2 -0.01 0.09 -0.03 -0.04 1.87 1.88 3hiyA1 LYS 368 HB3 0.00 -0.08 0.08 -0.04 1.79 1.75 3hiyA1 LYS 368 HG2 -0.00 0.17 0.09 -0.04 1.46 1.67 3hiyA1 LYS 368 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 3hiyA1 LYS 368 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.55 3hiyA1 LYS 368 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 3hiyA1 LYS 368 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3hiyA1 LYS 368 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 3hiyA1 GLU 369 H 0.01 0.51 -0.90 -0.55 8.60 7.67 3hiyA1 GLU 369 HA 0.02 0.10 0.14 -0.75 4.29 3.80 3hiyA1 GLU 369 HB2 0.08 0.27 -0.06 -0.04 2.09 2.34 3hiyA1 GLU 369 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 3hiyA1 GLU 369 HG2 0.03 -0.15 -0.20 -0.04 2.34 1.98 3hiyA1 GLU 369 HG3 0.13 0.00 0.02 -0.04 2.34 2.45 3hiyA1 SER 370 H 0.01 0.21 -0.16 -0.55 8.46 7.98 3hiyA1 SER 370 HA 0.00 -0.03 0.43 -0.75 4.49 4.14 3hiyA1 SER 370 HB2 0.01 0.05 -0.01 -0.04 3.95 3.96 3hiyA1 SER 370 HB3 0.01 -0.03 0.14 -0.04 3.93 4.01 3hiyA1 GLU 371 H 0.00 0.50 -0.79 -0.55 8.60 7.76 3hiyA1 GLU 371 HA 0.02 0.09 0.58 -0.75 4.29 4.22 3hiyA1 GLU 371 HB2 0.01 -0.12 -0.07 -0.04 2.09 1.87 3hiyA1 GLU 371 HB3 0.01 0.18 0.03 -0.04 1.99 2.16 3hiyA1 GLU 371 HG2 0.02 -0.00 0.09 -0.04 2.34 2.41 3hiyA1 GLU 371 HG3 0.02 -0.03 0.01 -0.04 2.34 2.29 3hiyA1 LEU 372 H -0.00 0.17 -0.31 -0.55 8.37 7.69 3hiyA1 LEU 372 HA -0.02 0.09 0.21 -0.75 4.35 3.88 3hiyA1 LEU 372 HB2 -0.07 0.01 -0.03 -0.04 1.64 1.51 3hiyA1 LEU 372 HB3 -0.18 -0.08 -0.17 -0.04 1.64 1.17 3hiyA1 LEU 372 HG -0.13 0.07 -0.09 -0.04 1.64 1.46 3hiyA1 LEU 372 HD13 -0.24 0.01 0.01 -0.04 0.93 0.67 3hiyA1 LEU 372 HD23 -0.60 0.01 -0.10 -0.04 0.89 0.15 3hiyA1 LYS 373 H 0.15 0.27 0.13 -0.55 8.42 8.41 3hiyA1 LYS 373 HA 0.28 0.15 0.83 -0.75 4.32 4.82 3hiyA1 LYS 373 HB2 0.15 -0.05 0.01 -0.04 1.87 1.94 3hiyA1 LYS 373 HB3 0.16 -0.04 0.01 -0.04 1.79 1.87 3hiyA1 LYS 373 HG2 0.10 0.10 -0.59 -0.04 1.46 1.03 3hiyA1 LYS 373 HG3 0.09 0.09 -0.08 -0.04 1.46 1.52 3hiyA1 LYS 373 HD2 0.07 0.01 -0.08 -0.04 1.69 1.65 3hiyA1 LYS 373 HD3 0.08 -0.03 -0.07 -0.04 1.68 1.62 3hiyA1 LYS 373 HE2 0.11 -0.05 -0.00 -0.04 2.99 3.01 3hiyA1 LYS 373 HE3 0.08 0.05 -0.08 -0.04 2.99 3.00 3hiyA1 PHE 374 H 0.45 0.21 0.09 -0.55 8.34 8.53 3hiyA1 PHE 374 HA 0.34 0.12 0.42 -0.75 4.62 4.74 3hiyA1 PHE 374 HB2 -0.16 0.11 0.20 -0.04 3.15 3.25 3hiyA1 PHE 374 HB3 0.02 -0.05 0.16 -0.04 3.06 3.16 3hiyA1 PHE 374 HD2 -0.34 0.01 -0.05 -0.04 7.28 6.86 3hiyA1 PHE 374 HE2 -0.47 0.02 -0.02 -0.04 7.38 6.87 3hiyA1 PHE 374 HZ -0.07 -0.00 -0.01 -0.04 7.32 7.20 3hiyA1 ASP 375 H 0.28 0.08 -0.13 -0.55 8.40 8.08 3hiyA1 ASP 375 HA 0.02 0.20 0.40 -0.75 4.63 4.50 3hiyA1 ASP 375 HB2 0.14 -0.01 0.01 -0.04 2.71 2.80 3hiyA1 ASP 375 HB3 0.11 0.05 0.13 -0.04 2.70 2.95 3hiyA1 GLU 376 H 0.16 0.27 -0.66 -0.55 8.60 7.82 3hiyA1 GLU 376 HA 0.07 0.20 0.78 -0.75 4.29 4.58 3hiyA1 GLU 376 HB2 0.08 -0.04 -0.09 -0.04 2.09 2.00 3hiyA1 GLU 376 HB3 0.12 0.02 0.01 -0.04 1.99 2.09 3hiyA1 GLU 376 HG2 0.06 -0.01 -0.07 -0.04 2.34 2.28 3hiyA1 GLU 376 HG3 0.06 0.08 -0.22 -0.04 2.34 2.21 3hiyA1 VAL 377 H 0.18 0.17 0.10 -0.55 8.24 8.15 3hiyA1 VAL 377 HA 0.04 0.15 0.66 -0.75 4.13 4.23 3hiyA1 VAL 377 HB 0.36 0.00 0.16 -0.04 2.12 2.60 3hiyA1 VAL 377 HG13 -0.21 0.01 -0.07 -0.04 0.97 0.66 3hiyA1 VAL 377 HG23 0.06 0.00 -0.01 -0.04 0.95 0.97 3hiyA1 PHE 378 H 0.13 0.22 -0.03 -0.55 8.34 8.11 3hiyA1 PHE 378 HA -0.00 0.21 0.56 -0.75 4.62 4.64 3hiyA1 PHE 378 HB2 -0.61 0.09 0.17 -0.04 3.15 2.76 3hiyA1 PHE 378 HB3 -0.21 -0.05 0.12 -0.04 3.06 2.88 3hiyA1 PHE 378 HD2 -0.28 0.05 -0.08 -0.04 7.28 6.93 3hiyA1 PHE 378 HE2 0.03 0.04 0.03 -0.04 7.38 7.44 3hiyA1 PHE 378 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.29 3hiyA1 ARG 379 H 0.00 0.39 -0.35 -0.55 8.46 7.95 3hiyA1 ARG 379 HA 0.03 0.05 0.43 -0.75 4.34 4.10 3hiyA1 ARG 379 HB2 0.02 -0.12 0.10 -0.04 1.90 1.86 3hiyA1 ARG 379 HB3 0.04 0.05 -0.21 -0.04 1.80 1.64 3hiyA1 ARG 379 HG2 0.03 0.00 -0.21 -0.04 1.67 1.45 3hiyA1 ARG 379 HG3 0.02 0.06 -0.16 -0.04 1.67 1.54 3hiyA1 ARG 379 HD2 0.05 0.52 0.06 -0.04 3.22 3.81 3hiyA1 ARG 379 HD3 0.04 -0.08 0.03 -0.04 3.22 3.16 3hiyA1 GLU 380 H -0.00 0.00 0.11 -0.55 8.60 8.16 3hiyA1 GLU 380 HA -0.05 0.31 0.42 -0.75 4.29 4.22 3hiyA1 GLU 380 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.13 3hiyA1 GLU 380 HB3 -0.02 -0.06 -0.05 -0.04 1.99 1.82 3hiyA1 GLU 380 HG2 -0.03 0.06 0.10 -0.04 2.34 2.44 3hiyA1 GLU 380 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 3hiyA1 SER 381 H -0.06 0.12 0.06 -0.55 8.46 8.03 3hiyA1 SER 381 HA -0.03 0.15 0.86 -0.75 4.49 4.71 3hiyA1 SER 381 HB2 -0.04 0.16 -0.06 -0.04 3.95 3.97 3hiyA1 SER 381 HB3 -0.07 0.03 0.06 -0.04 3.93 3.91 3hiyA1 ASP 382 H -0.04 0.16 -0.02 -0.55 8.40 7.95 3hiyA1 ASP 382 HA -0.08 -0.04 0.41 -0.75 4.63 4.17 3hiyA1 ASP 382 HB2 -0.05 0.01 0.03 -0.04 2.71 2.66 3hiyA1 ASP 382 HB3 -0.05 -0.01 0.07 -0.04 2.70 2.67 3hiyA1 THR 383 H -0.15 -0.10 0.32 -0.55 8.28 7.81 3hiyA1 THR 383 HA -0.12 0.16 0.86 -0.75 4.39 4.54 3hiyA1 THR 383 HB -0.42 0.06 0.04 -0.04 4.32 3.95 3hiyA1 THR 383 HG23 -0.17 -0.02 -0.04 -0.04 1.22 0.95 3hiyA1 VAL 384 H -0.21 -0.03 0.15 -0.55 8.24 7.59 3hiyA1 VAL 384 HA -0.16 0.21 0.70 -0.75 4.13 4.12 3hiyA1 VAL 384 HB -0.28 -0.00 0.02 -0.04 2.12 1.81 3hiyA1 VAL 384 HG13 -0.30 0.02 0.09 -0.04 0.97 0.74 3hiyA1 VAL 384 HG23 -0.09 0.01 0.11 -0.04 0.95 0.94