============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 21 1.000 11.917 44.579 76.550 -99.200 -91.000 HIS 23 0.900 5.694 53.935 71.036 -99.200 -91.000 HIS 25 0.900 2.437 49.210 69.655 -99.200 -91.000 PHE 38 1.000 6.973 58.917 68.468 -99.200 -91.000 HIS 57 0.900 34.826 57.127 71.000 -99.200 -91.000 PHE 61 1.000 19.079 59.103 65.251 -99.200 -91.000 HIS 73 0.900 -2.156 53.006 64.720 -99.200 -91.000 TYR 77 0.840 -0.307 65.301 59.605 -99.200 -91.000 HIS 92 0.900 25.440 63.399 65.509 -99.200 -91.000 PHE 96 1.000 11.804 60.221 61.308 -99.200 -91.000 HIS 97 0.900 15.524 54.637 54.409 -99.200 -91.000 PHE 121 1.000 7.769 61.237 59.089 -99.200 -91.000 PHE 129 1.000 7.854 53.152 55.763 -99.200 -91.000 TYR 131 0.840 14.980 56.154 63.940 -99.200 -91.000 HIS 132 0.900 20.060 56.702 56.994 -99.200 -91.000 TRP 141 1.040 32.782 57.388 61.038 -99.200 -91.000 TRP6 141 1.020 32.832 59.347 62.364 -99.200 -91.000 HIS 142 0.900 27.564 61.297 61.826 -99.200 -91.000 HIS 160 0.900 -7.005 43.422 58.322 -99.200 -91.000 TYR 169 0.840 1.714 43.459 67.086 -99.200 -91.000 TYR 173 0.840 10.505 40.520 72.328 -99.200 -91.000 TYR 174 0.840 14.150 48.281 65.849 -99.200 -91.000 PHE 180 1.000 28.700 48.606 66.054 -99.200 -91.000 TYR 181 0.840 31.603 48.003 58.154 -99.200 -91.000 TYR 190 0.840 38.279 43.658 66.836 -99.200 -91.000 TYR 193 0.840 40.703 54.553 67.000 -99.200 -91.000 TYR 200 0.840 36.006 59.939 58.415 -99.200 -91.000 HIS 214 0.900 33.239 43.320 66.520 -99.200 -91.000 PHE 217 1.000 20.569 39.821 65.289 -99.200 -91.000 HIS 242 0.900 16.684 41.487 61.621 -99.200 -91.000 HIS 252 0.900 16.130 29.755 59.703 -99.200 -91.000 HIS 257 0.900 8.905 26.706 60.216 -99.200 -91.000 TYR 260 0.840 0.167 35.012 58.325 -99.200 -91.000 TRP 262 1.040 3.379 42.252 55.806 -99.200 -91.000 TRP6 262 1.020 2.973 41.353 57.958 -99.200 -91.000 PHE 267 1.000 3.142 46.549 58.376 -99.200 -91.000 TRP 278 1.040 12.357 37.187 57.729 -99.200 -91.000 TRP6 278 1.020 11.946 35.241 59.028 -99.200 -91.000 PHE 279 1.000 18.580 39.849 50.873 -99.200 -91.000 PHE 289 1.000 1.057 37.521 63.517 -99.200 -91.000 TYR 290 0.840 6.880 30.579 64.594 -99.200 -91.000 PHE 292 1.000 8.023 31.869 69.332 -99.200 -91.000 TYR 298 0.840 11.721 28.290 69.146 -99.200 -91.000 TYR 300 0.840 15.268 37.079 64.509 -99.200 -91.000 HIS 303 0.900 20.663 29.884 58.112 -99.200 -91.000 PHE 309 1.000 24.986 30.335 65.377 -99.200 -91.000 HIS 316 0.900 20.716 32.346 72.761 -99.200 -91.000 PHE 317 1.000 12.060 35.297 70.059 -99.200 -91.000 TRP 323 1.040 8.441 17.888 72.185 -99.200 -91.000 TRP6 323 1.020 9.991 19.307 71.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4fB1 ALA 4 HA 0.03 -0.11 0.20 -0.75 4.34 3.70 3h4fB1 ALA 4 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.41 3h4fB1 THR 5 H 0.00 0.03 0.10 -0.55 8.28 7.87 3h4fB1 THR 5 HA -0.00 0.23 0.64 -0.75 4.39 4.51 3h4fB1 THR 5 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 3h4fB1 THR 5 HG23 0.00 0.04 0.03 -0.04 1.22 1.25 3h4fB1 ALA 6 H -0.02 0.19 0.16 -0.55 8.40 8.19 3h4fB1 ALA 6 HA -0.06 0.15 0.42 -0.75 4.34 4.10 3h4fB1 ALA 6 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 3h4fB1 ALA 7 H -0.03 0.05 -0.15 -0.55 8.40 7.73 3h4fB1 ALA 7 HA -0.03 0.13 0.40 -0.75 4.34 4.08 3h4fB1 ALA 7 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 3h4fB1 GLU 8 H -0.03 0.00 -0.26 -0.55 8.60 7.77 3h4fB1 GLU 8 HA -0.03 0.09 0.40 -0.75 4.29 4.00 3h4fB1 GLU 8 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 3h4fB1 GLU 8 HB3 -0.01 0.09 0.01 -0.04 1.99 2.05 3h4fB1 GLU 8 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 3h4fB1 GLU 8 HG3 -0.01 -0.12 0.03 -0.04 2.34 2.20 3h4fB1 ILE 9 H -0.08 0.42 -0.24 -0.55 8.25 7.79 3h4fB1 ILE 9 HA -0.20 0.09 0.44 -0.75 4.18 3.76 3h4fB1 ILE 9 HB -0.19 0.02 0.04 -0.04 1.89 1.72 3h4fB1 ILE 9 HG12 -0.48 0.01 -0.11 -0.04 1.49 0.87 3h4fB1 ILE 9 HG13 -0.12 0.05 -0.14 -0.04 1.21 0.96 3h4fB1 ILE 9 HG23 -0.55 -0.00 -0.14 -0.04 0.93 0.19 3h4fB1 ILE 9 HD13 -0.14 -0.02 -0.18 -0.04 0.88 0.50 3h4fB1 ALA 10 H -0.09 0.49 -0.14 -0.55 8.40 8.11 3h4fB1 ALA 10 HA -0.08 0.05 0.49 -0.75 4.34 4.04 3h4fB1 ALA 10 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 3h4fB1 ALA 11 H -0.05 0.24 -0.39 -0.55 8.40 7.65 3h4fB1 ALA 11 HA -0.03 0.02 0.44 -0.75 4.34 4.01 3h4fB1 ALA 11 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 3h4fB1 LEU 12 H -0.06 0.18 -0.52 -0.55 8.37 7.42 3h4fB1 LEU 12 HA -0.02 0.02 0.41 -0.75 4.35 4.00 3h4fB1 LEU 12 HB2 -0.08 0.11 0.05 -0.04 1.64 1.67 3h4fB1 LEU 12 HB3 -0.02 0.08 0.03 -0.04 1.64 1.69 3h4fB1 LEU 12 HG -0.05 0.16 0.12 -0.04 1.64 1.83 3h4fB1 LEU 12 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 3h4fB1 LEU 12 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3h4fB1 PRO 13 HA -0.03 0.06 0.66 -0.51 4.44 4.61 3h4fB1 PRO 13 HB2 -0.03 0.02 -0.05 -0.04 2.28 2.18 3h4fB1 PRO 13 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 3h4fB1 PRO 13 HG2 -0.01 0.06 0.11 -0.04 2.03 2.14 3h4fB1 PRO 13 HG3 -0.02 -0.03 0.07 -0.04 2.03 2.02 3h4fB1 PRO 13 HD2 -0.01 0.20 0.29 -0.04 3.68 4.11 3h4fB1 PRO 13 HD3 -0.02 0.11 0.20 -0.04 3.65 3.90 3h4fB1 ARG 14 H -0.04 0.16 0.24 -0.55 8.46 8.27 3h4fB1 ARG 14 HA -0.06 0.31 1.04 -0.75 4.34 4.87 3h4fB1 ARG 14 HB2 -0.05 -0.07 0.11 -0.04 1.90 1.84 3h4fB1 ARG 14 HB3 -0.07 -0.00 0.05 -0.04 1.80 1.74 3h4fB1 ARG 14 HG2 -0.06 0.01 -0.09 -0.04 1.67 1.48 3h4fB1 ARG 14 HG3 -0.05 0.13 -0.21 -0.04 1.67 1.49 3h4fB1 ARG 14 HD2 -0.05 0.09 -0.02 -0.04 3.22 3.19 3h4fB1 ARG 14 HD3 -0.05 -0.08 -0.02 -0.04 3.22 3.04 3h4fB1 GLN 15 H -0.09 0.58 0.30 -0.55 8.47 8.72 3h4fB1 GLN 15 HA -0.07 0.12 0.89 -0.75 4.36 4.54 3h4fB1 GLN 15 HB2 -0.05 0.04 -0.04 -0.04 2.15 2.06 3h4fB1 GLN 15 HB3 -0.08 -0.02 0.07 -0.04 2.02 1.95 3h4fB1 GLN 15 HG2 -0.13 -0.04 -0.33 -0.04 2.40 1.87 3h4fB1 GLN 15 HG3 -0.08 0.04 -0.06 -0.04 2.39 2.25 3h4fB1 GLN 15 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 3h4fB1 GLN 15 HE22 -0.04 0.03 -0.09 -0.04 7.69 7.55 3h4fB1 LYS 16 H -0.09 0.16 0.12 -0.55 8.42 8.05 3h4fB1 LYS 16 HA -0.20 0.17 0.88 -0.75 4.32 4.41 3h4fB1 LYS 16 HB2 -0.09 -0.01 0.05 -0.04 1.87 1.79 3h4fB1 LYS 16 HB3 -0.08 -0.03 0.16 -0.04 1.79 1.80 3h4fB1 LYS 16 HG2 -0.05 -0.05 -0.06 -0.04 1.46 1.26 3h4fB1 LYS 16 HG3 -0.08 -0.02 -0.35 -0.04 1.46 0.97 3h4fB1 LYS 16 HD2 -0.12 0.20 -0.03 -0.04 1.69 1.70 3h4fB1 LYS 16 HD3 -0.06 -0.07 -0.08 -0.04 1.68 1.43 3h4fB1 LYS 16 HE2 -0.02 -0.07 -0.09 -0.04 2.99 2.77 3h4fB1 LYS 16 HE3 -0.04 0.08 -0.25 -0.04 2.99 2.73 3h4fB1 VAL 17 H -0.41 0.83 0.41 -0.55 8.24 8.52 3h4fB1 VAL 17 HA -0.18 0.11 0.93 -0.75 4.13 4.23 3h4fB1 VAL 17 HB -0.90 0.03 0.10 -0.04 2.12 1.31 3h4fB1 VAL 17 HG13 -0.59 -0.03 -0.21 -0.04 0.97 0.10 3h4fB1 VAL 17 HG23 -0.34 0.02 -0.09 -0.04 0.95 0.50 3h4fB1 GLU 18 H -0.06 0.17 0.16 -0.55 8.60 8.33 3h4fB1 GLU 18 HA 0.01 0.09 0.86 -0.75 4.29 4.50 3h4fB1 GLU 18 HB2 0.00 -0.03 0.20 -0.04 2.09 2.22 3h4fB1 GLU 18 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 3h4fB1 GLU 18 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 3h4fB1 GLU 18 HG3 0.02 0.03 0.08 -0.04 2.34 2.42 3h4fB1 LEU 19 H 0.09 0.14 0.16 -0.55 8.37 8.21 3h4fB1 LEU 19 HA 0.21 0.04 0.49 -0.75 4.35 4.33 3h4fB1 LEU 19 HB2 0.13 -0.01 0.13 -0.04 1.64 1.85 3h4fB1 LEU 19 HB3 0.16 0.10 -0.02 -0.04 1.64 1.84 3h4fB1 LEU 19 HG 0.28 -0.02 -0.00 -0.04 1.64 1.86 3h4fB1 LEU 19 HD13 0.10 0.03 -0.05 -0.04 0.93 0.97 3h4fB1 LEU 19 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.89 3h4fB1 VAL 20 H 0.22 0.12 0.17 -0.55 8.24 8.21 3h4fB1 VAL 20 HA 0.12 0.21 0.91 -0.75 4.13 4.61 3h4fB1 VAL 20 HB 0.12 0.01 0.03 -0.04 2.12 2.24 3h4fB1 VAL 20 HG13 0.11 0.02 -0.15 -0.04 0.97 0.91 3h4fB1 VAL 20 HG23 0.21 0.02 -0.45 -0.04 0.95 0.69 3h4fB1 ASP 21 H 0.14 0.08 0.09 -0.55 8.40 8.16 3h4fB1 ASP 21 HA 0.14 0.13 0.47 -0.75 4.63 4.61 3h4fB1 ASP 21 HB2 0.15 -0.08 0.11 -0.04 2.71 2.86 3h4fB1 ASP 21 HB3 0.12 0.17 0.04 -0.04 2.70 2.99 3h4fB1 PRO 22 HA 0.10 0.09 0.54 -0.51 4.44 4.66 3h4fB1 PRO 22 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 3h4fB1 PRO 22 HB3 -0.09 0.03 0.14 -0.04 2.02 2.06 3h4fB1 PRO 22 HG2 0.09 0.30 -0.18 -0.04 2.03 2.19 3h4fB1 PRO 22 HG3 0.24 -0.06 -0.03 -0.04 2.03 2.14 3h4fB1 PRO 22 HD2 0.10 0.10 0.13 -0.04 3.68 3.98 3h4fB1 PRO 22 HD3 0.15 0.12 0.18 -0.04 3.65 4.06 3h4fB1 PRO 23 HA -0.10 0.25 0.50 -0.51 4.44 4.58 3h4fB1 PRO 23 HB2 -0.19 -0.12 0.11 -0.04 2.28 2.03 3h4fB1 PRO 23 HB3 -0.29 0.02 0.11 -0.04 2.02 1.82 3h4fB1 PRO 23 HG2 -0.89 -0.00 0.01 -0.04 2.03 1.11 3h4fB1 PRO 23 HG3 -0.46 0.08 0.09 -0.04 2.03 1.70 3h4fB1 PRO 23 HD2 -0.32 0.08 0.13 -0.04 3.68 3.52 3h4fB1 PRO 23 HD3 -0.18 0.15 0.42 -0.04 3.65 4.00 3h4fB1 PHE 24 H 0.04 0.34 0.13 -0.55 8.34 8.30 3h4fB1 PHE 24 HA 0.08 0.12 0.66 -0.75 4.62 4.73 3h4fB1 PHE 24 HB2 0.08 0.12 0.01 -0.04 3.15 3.31 3h4fB1 PHE 24 HB3 0.06 -0.05 0.12 -0.04 3.06 3.15 3h4fB1 PHE 24 HD2 0.05 0.10 0.02 -0.04 7.28 7.41 3h4fB1 PHE 24 HE2 0.10 0.00 0.01 -0.04 7.38 7.45 3h4fB1 PHE 24 HZ 0.07 0.04 0.01 -0.04 7.32 7.40 3h4fB1 VAL 25 H 0.22 0.26 0.17 -0.55 8.24 8.34 3h4fB1 VAL 25 HA 0.10 0.14 0.81 -0.75 4.13 4.43 3h4fB1 VAL 25 HB 0.10 -0.02 -0.01 -0.04 2.12 2.16 3h4fB1 VAL 25 HG13 -0.18 0.06 -0.15 -0.04 0.97 0.67 3h4fB1 VAL 25 HG23 0.04 0.00 -0.35 -0.04 0.95 0.61 3h4fB1 HIS 26 H 0.06 0.15 0.12 -0.55 8.41 8.20 3h4fB1 HIS 26 HA 0.13 0.02 0.38 -0.75 4.63 4.40 3h4fB1 HIS 26 HB2 0.13 0.08 0.16 -0.04 3.26 3.60 3h4fB1 HIS 26 HB3 0.15 -0.12 0.20 -0.04 3.20 3.39 3h4fB1 HIS 26 HD2 0.17 0.10 0.13 -0.04 6.97 7.33 3h4fB1 HIS 26 HE1 0.21 0.16 0.05 -0.04 7.75 8.13 3h4fB1 ALA 27 H 0.21 0.06 0.18 -0.55 8.40 8.31 3h4fB1 ALA 27 HA 0.06 0.04 0.52 -0.75 4.34 4.20 3h4fB1 ALA 27 HB3 0.07 -0.01 0.12 -0.04 1.41 1.56 3h4fB1 HIS 28 H -0.21 0.30 0.26 -0.55 8.41 8.22 3h4fB1 HIS 28 HA 0.15 0.09 0.44 -0.75 4.63 4.55 3h4fB1 HIS 28 HB2 0.14 0.02 0.00 -0.04 3.26 3.39 3h4fB1 HIS 28 HB3 0.14 0.10 -0.16 -0.04 3.20 3.24 3h4fB1 HIS 28 HD2 0.08 0.08 -0.52 -0.04 6.97 6.57 3h4fB1 HIS 28 HE1 0.05 -0.03 -0.13 -0.04 7.75 7.59 3h4fB1 SER 29 H 0.26 0.21 0.07 -0.55 8.46 8.46 3h4fB1 SER 29 HA -0.02 0.14 0.85 -0.75 4.49 4.70 3h4fB1 SER 29 HB2 0.01 0.03 0.05 -0.04 3.95 3.99 3h4fB1 SER 29 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 3h4fB1 GLN 30 H -0.02 0.10 0.09 -0.55 8.47 8.10 3h4fB1 GLN 30 HA 0.15 0.10 0.47 -0.75 4.36 4.33 3h4fB1 GLN 30 HB2 -0.13 -0.02 0.14 -0.04 2.15 2.10 3h4fB1 GLN 30 HB3 -0.13 -0.05 0.07 -0.04 2.02 1.87 3h4fB1 GLN 30 HG2 -0.29 0.00 -0.03 -0.04 2.40 2.04 3h4fB1 GLN 30 HG3 -0.26 0.02 -0.04 -0.04 2.39 2.07 3h4fB1 GLN 30 HE21 -0.57 0.47 0.09 -0.04 6.97 6.92 3h4fB1 GLN 30 HE22 -0.47 0.00 -0.01 -0.04 7.69 7.17 3h4fB1 VAL 31 H 0.00 0.00 -0.02 -0.55 8.24 7.67 3h4fB1 VAL 31 HA 0.03 0.16 0.56 -0.75 4.13 4.12 3h4fB1 VAL 31 HB -0.03 -0.09 0.03 -0.04 2.12 1.99 3h4fB1 VAL 31 HG13 -0.03 0.06 -0.02 -0.04 0.97 0.94 3h4fB1 VAL 31 HG23 -0.02 -0.00 -0.25 -0.04 0.95 0.63 3h4fB1 ALA 32 H -0.18 0.68 0.25 -0.55 8.40 8.60 3h4fB1 ALA 32 HA -0.82 -0.02 0.25 -0.75 4.34 2.99 3h4fB1 ALA 32 HB3 -0.34 0.00 0.03 -0.04 1.41 1.06 3h4fB1 GLU 33 H -0.17 0.12 0.08 -0.55 8.60 8.08 3h4fB1 GLU 33 HA -0.07 0.08 0.83 -0.75 4.29 4.38 3h4fB1 GLU 33 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.16 3h4fB1 GLU 33 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.91 3h4fB1 GLU 33 HG2 -0.04 0.00 -0.03 -0.04 2.34 2.23 3h4fB1 GLU 33 HG3 -0.05 0.09 -0.07 -0.04 2.34 2.27 3h4fB1 GLY 34 H -0.05 0.11 0.07 -0.55 8.43 8.02 3h4fB1 GLY 34 HA2 -0.03 -0.05 0.28 -0.51 4.01 3.70 3h4fB1 GLY 34 HA3 -0.03 0.11 0.54 -0.51 4.01 4.11 3h4fB1 GLY 35 H -0.02 0.05 0.09 -0.55 8.43 8.00 3h4fB1 GLY 35 HA2 -0.02 0.11 0.61 -0.51 4.01 4.20 3h4fB1 GLY 35 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.82 3h4fB1 PRO 36 HA 0.02 -0.03 0.32 -0.51 4.44 4.24 3h4fB1 PRO 36 HB2 0.08 -0.03 0.03 -0.04 2.28 2.32 3h4fB1 PRO 36 HB3 0.08 0.28 0.05 -0.04 2.02 2.39 3h4fB1 PRO 36 HG2 0.04 -0.01 0.06 -0.04 2.03 2.07 3h4fB1 PRO 36 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 3h4fB1 PRO 36 HD2 0.01 0.04 0.17 -0.04 3.68 3.87 3h4fB1 PRO 36 HD3 0.00 0.10 0.15 -0.04 3.65 3.86 3h4fB1 LYS 37 H 0.04 0.06 0.25 -0.55 8.42 8.21 3h4fB1 LYS 37 HA 0.01 0.31 0.92 -0.75 4.32 4.81 3h4fB1 LYS 37 HB2 0.01 -0.11 0.04 -0.04 1.87 1.77 3h4fB1 LYS 37 HB3 -0.01 -0.00 -0.11 -0.04 1.79 1.63 3h4fB1 LYS 37 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.38 3h4fB1 LYS 37 HG3 -0.01 0.18 -0.15 -0.04 1.46 1.45 3h4fB1 LYS 37 HD2 -0.03 -0.06 -0.17 -0.04 1.69 1.39 3h4fB1 LYS 37 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 3h4fB1 LYS 37 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 3h4fB1 LYS 37 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.84 3h4fB1 VAL 38 H -0.02 0.76 0.27 -0.55 8.24 8.71 3h4fB1 VAL 38 HA 0.04 0.09 0.96 -0.75 4.13 4.48 3h4fB1 VAL 38 HB -0.06 0.02 0.12 -0.04 2.12 2.16 3h4fB1 VAL 38 HG13 -0.07 -0.03 -0.19 -0.04 0.97 0.64 3h4fB1 VAL 38 HG23 -0.14 0.01 -0.07 -0.04 0.95 0.70 3h4fB1 VAL 39 H -0.04 0.83 0.30 -0.55 8.24 8.79 3h4fB1 VAL 39 HA -0.17 0.17 0.89 -0.75 4.13 4.25 3h4fB1 VAL 39 HB -0.00 -0.06 0.19 -0.04 2.12 2.21 3h4fB1 VAL 39 HG13 -0.38 0.03 -0.02 -0.04 0.97 0.56 3h4fB1 VAL 39 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 3h4fB1 GLU 40 H -0.32 0.77 0.44 -0.55 8.60 8.94 3h4fB1 GLU 40 HA -0.14 0.30 0.81 -0.75 4.29 4.50 3h4fB1 GLU 40 HB2 -0.17 -0.10 0.12 -0.04 2.09 1.90 3h4fB1 GLU 40 HB3 -0.10 0.01 0.00 -0.04 1.99 1.87 3h4fB1 GLU 40 HG2 -0.08 0.01 -0.17 -0.04 2.34 2.06 3h4fB1 GLU 40 HG3 -0.12 0.09 -0.15 -0.04 2.34 2.12 3h4fB1 PHE 41 H 0.07 0.66 0.45 -0.55 8.34 8.97 3h4fB1 PHE 41 HA -0.04 0.23 0.95 -0.75 4.62 5.00 3h4fB1 PHE 41 HB2 -0.03 -0.05 -0.03 -0.04 3.15 3.00 3h4fB1 PHE 41 HB3 -0.02 0.02 -0.01 -0.04 3.06 3.01 3h4fB1 PHE 41 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 3h4fB1 PHE 41 HE2 -0.23 0.00 -0.09 -0.04 7.38 7.03 3h4fB1 PHE 41 HZ 0.03 0.19 -0.09 -0.04 7.32 7.41 3h4fB1 THR 42 H 0.12 0.28 0.25 -0.55 8.28 8.38 3h4fB1 THR 42 HA 0.08 0.29 1.02 -0.75 4.39 5.02 3h4fB1 THR 42 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 3h4fB1 THR 42 HG23 0.05 -0.00 -0.12 -0.04 1.22 1.10 3h4fB1 MET 43 H 0.08 0.75 0.34 -0.55 8.47 9.09 3h4fB1 MET 43 HA 0.09 0.16 0.90 -0.75 4.52 4.91 3h4fB1 MET 43 HB2 0.07 -0.02 0.03 -0.04 2.15 2.20 3h4fB1 MET 43 HB3 0.15 -0.08 -0.04 -0.04 2.03 2.02 3h4fB1 MET 43 HG2 0.08 0.13 -0.03 -0.04 2.63 2.76 3h4fB1 MET 43 HG3 0.02 -0.05 -0.38 -0.04 2.56 2.11 3h4fB1 MET 43 HE3 -0.55 -0.02 -0.17 -0.04 2.10 1.33 3h4fB1 VAL 44 H 0.08 0.21 0.18 -0.55 8.24 8.16 3h4fB1 VAL 44 HA 0.06 0.19 0.99 -0.75 4.13 4.61 3h4fB1 VAL 44 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 3h4fB1 VAL 44 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 3h4fB1 VAL 44 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 3h4fB1 ILE 45 H 0.03 0.79 0.38 -0.55 8.25 8.91 3h4fB1 ILE 45 HA -0.06 0.08 0.61 -0.75 4.18 4.06 3h4fB1 ILE 45 HB -0.06 0.01 0.19 -0.04 1.89 1.99 3h4fB1 ILE 45 HG12 -0.28 -0.02 -0.16 -0.04 1.49 0.98 3h4fB1 ILE 45 HG13 0.04 -0.04 -0.11 -0.04 1.21 1.06 3h4fB1 ILE 45 HG23 -0.53 -0.03 -0.31 -0.04 0.93 0.02 3h4fB1 ILE 45 HD13 0.02 0.00 -0.22 -0.04 0.88 0.64 3h4fB1 GLU 46 H -0.07 0.75 0.28 -0.55 8.60 9.01 3h4fB1 GLU 46 HA -0.02 0.14 0.98 -0.75 4.29 4.64 3h4fB1 GLU 46 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.17 3h4fB1 GLU 46 HB3 -0.01 0.03 -0.09 -0.04 1.99 1.88 3h4fB1 GLU 46 HG2 0.02 0.00 -0.38 -0.04 2.34 1.94 3h4fB1 GLU 46 HG3 0.02 0.03 -0.10 -0.04 2.34 2.24 3h4fB1 GLU 47 H -0.01 0.14 0.05 -0.55 8.60 8.23 3h4fB1 GLU 47 HA -0.04 0.34 0.90 -0.75 4.29 4.74 3h4fB1 GLU 47 HB2 0.04 -0.01 0.23 -0.04 2.09 2.31 3h4fB1 GLU 47 HB3 0.04 0.03 0.07 -0.04 1.99 2.08 3h4fB1 GLU 47 HG2 0.02 0.08 0.04 -0.04 2.34 2.44 3h4fB1 GLU 47 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 3h4fB1 LYS 48 H -0.02 0.69 0.25 -0.55 8.42 8.79 3h4fB1 LYS 48 HA 0.00 0.10 0.88 -0.75 4.32 4.54 3h4fB1 LYS 48 HB2 -0.03 0.11 -0.09 -0.04 1.87 1.81 3h4fB1 LYS 48 HB3 -0.01 -0.03 -0.18 -0.04 1.79 1.54 3h4fB1 LYS 48 HG2 -0.02 0.06 -0.22 -0.04 1.46 1.24 3h4fB1 LYS 48 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.32 3h4fB1 LYS 48 HD2 -0.01 0.06 -0.15 -0.04 1.69 1.55 3h4fB1 LYS 48 HD3 -0.03 -0.00 -0.16 -0.04 1.68 1.45 3h4fB1 LYS 48 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 3h4fB1 LYS 48 HE3 -0.00 -0.10 -0.03 -0.04 2.99 2.81 3h4fB1 LYS 49 H -0.07 0.12 0.16 -0.55 8.42 8.08 3h4fB1 LYS 49 HA -0.27 0.18 0.89 -0.75 4.32 4.36 3h4fB1 LYS 49 HB2 -0.11 -0.04 0.18 -0.04 1.87 1.86 3h4fB1 LYS 49 HB3 -0.17 0.03 -0.04 -0.04 1.79 1.57 3h4fB1 LYS 49 HG2 -0.61 0.01 -0.06 -0.04 1.46 0.76 3h4fB1 LYS 49 HG3 -0.30 -0.04 -0.01 -0.04 1.46 1.07 3h4fB1 LYS 49 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 3h4fB1 LYS 49 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 3h4fB1 LYS 49 HE2 0.01 0.12 0.02 -0.04 2.99 3.10 3h4fB1 LYS 49 HE3 0.07 0.02 0.03 -0.04 2.99 3.07 3h4fB1 ILE 50 H -0.18 0.74 0.46 -0.55 8.25 8.72 3h4fB1 ILE 50 HA -0.09 0.17 0.89 -0.75 4.18 4.39 3h4fB1 ILE 50 HB -0.09 0.09 0.07 -0.04 1.89 1.92 3h4fB1 ILE 50 HG12 -0.17 -0.01 0.05 -0.04 1.49 1.32 3h4fB1 ILE 50 HG13 -0.24 -0.08 -0.23 -0.04 1.21 0.61 3h4fB1 ILE 50 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.67 3h4fB1 ILE 50 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.76 3h4fB1 VAL 51 H -0.10 0.21 0.16 -0.55 8.24 7.96 3h4fB1 VAL 51 HA -0.16 0.29 0.90 -0.75 4.13 4.41 3h4fB1 VAL 51 HB -0.07 0.00 0.12 -0.04 2.12 2.14 3h4fB1 VAL 51 HG13 -0.07 -0.04 -0.11 -0.04 0.97 0.71 3h4fB1 VAL 51 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.72 3h4fB1 ILE 52 H -0.24 0.59 0.25 -0.55 8.25 8.30 3h4fB1 ILE 52 HA -0.14 0.34 0.90 -0.75 4.18 4.52 3h4fB1 ILE 52 HB -0.27 -0.06 0.12 -0.04 1.89 1.63 3h4fB1 ILE 52 HG12 -0.53 0.13 -0.13 -0.04 1.49 0.91 3h4fB1 ILE 52 HG13 -0.64 -0.08 -0.20 -0.04 1.21 0.26 3h4fB1 ILE 52 HG23 -0.66 0.09 -0.17 -0.04 0.93 0.15 3h4fB1 ILE 52 HD13 -1.05 -0.01 -0.16 -0.04 0.88 -0.38 3h4fB1 ASP 53 H -0.11 0.19 0.09 -0.55 8.40 8.03 3h4fB1 ASP 53 HA -0.02 0.22 0.55 -0.75 4.63 4.62 3h4fB1 ASP 53 HB2 0.05 -0.05 0.22 -0.04 2.71 2.89 3h4fB1 ASP 53 HB3 0.08 0.21 -0.01 -0.04 2.70 2.94 3h4fB1 ASP 54 H 0.01 0.21 0.15 -0.55 8.40 8.22 3h4fB1 ASP 54 HA -0.01 0.17 0.39 -0.75 4.63 4.43 3h4fB1 ASP 54 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 3h4fB1 ASP 54 HB3 0.01 0.03 0.06 -0.04 2.70 2.75 3h4fB1 ALA 55 H 0.02 -0.01 -0.22 -0.55 8.40 7.64 3h4fB1 ALA 55 HA 0.02 0.16 0.59 -0.75 4.34 4.36 3h4fB1 ALA 55 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 3h4fB1 GLY 56 H -0.02 0.15 -0.26 -0.55 8.43 7.76 3h4fB1 GLY 56 HA2 -0.04 0.08 0.22 -0.51 4.01 3.76 3h4fB1 GLY 56 HA3 -0.02 0.20 0.74 -0.51 4.01 4.43 3h4fB1 THR 57 H -0.03 -0.09 -0.05 -0.55 8.28 7.55 3h4fB1 THR 57 HA -0.04 0.09 0.39 -0.75 4.39 4.08 3h4fB1 THR 57 HB -0.27 -0.11 0.06 -0.04 4.32 3.96 3h4fB1 THR 57 HG23 -0.47 0.04 -0.14 -0.04 1.22 0.61 3h4fB1 GLU 58 H -0.09 0.16 0.20 -0.55 8.60 8.32 3h4fB1 GLU 58 HA -0.21 0.33 1.34 -0.75 4.29 5.00 3h4fB1 GLU 58 HB2 -0.16 0.04 0.03 -0.04 2.09 1.95 3h4fB1 GLU 58 HB3 -0.11 0.04 -0.10 -0.04 1.99 1.77 3h4fB1 GLU 58 HG2 -0.06 0.04 0.05 -0.04 2.34 2.34 3h4fB1 GLU 58 HG3 -0.05 -0.06 0.06 -0.04 2.34 2.25 3h4fB1 VAL 59 H -0.26 0.74 0.39 -0.55 8.24 8.56 3h4fB1 VAL 59 HA -0.09 0.09 0.75 -0.75 4.13 4.12 3h4fB1 VAL 59 HB -0.58 0.03 -0.02 -0.04 2.12 1.51 3h4fB1 VAL 59 HG13 -0.22 -0.01 -0.29 -0.04 0.97 0.41 3h4fB1 VAL 59 HG23 -0.42 -0.01 -0.15 -0.04 0.95 0.33 3h4fB1 HIS 60 H 0.12 0.14 0.07 -0.55 8.41 8.19 3h4fB1 HIS 60 HA -0.05 0.19 0.77 -0.75 4.63 4.78 3h4fB1 HIS 60 HB2 -0.02 -0.04 0.15 -0.04 3.26 3.32 3h4fB1 HIS 60 HB3 -0.04 0.01 -0.05 -0.04 3.20 3.08 3h4fB1 HIS 60 HD2 0.10 -0.03 -0.12 -0.04 6.97 6.86 3h4fB1 HIS 60 HE1 0.05 0.22 -0.22 -0.04 7.75 7.76 3h4fB1 ALA 61 H -0.08 0.52 0.25 -0.55 8.40 8.54 3h4fB1 ALA 61 HA -0.05 0.24 0.54 -0.75 4.34 4.32 3h4fB1 ALA 61 HB3 -0.04 -0.00 -0.02 -0.04 1.41 1.31 3h4fB1 LEU 62 H -0.14 0.64 0.17 -0.55 8.37 8.50 3h4fB1 LEU 62 HA -0.17 0.01 0.71 -0.75 4.35 4.14 3h4fB1 LEU 62 HB2 -0.26 0.06 0.17 -0.04 1.64 1.56 3h4fB1 LEU 62 HB3 -0.25 -0.08 0.02 -0.04 1.64 1.29 3h4fB1 LEU 62 HG -0.42 0.15 -0.00 -0.04 1.64 1.32 3h4fB1 LEU 62 HD13 -0.91 -0.02 0.01 -0.04 0.93 -0.03 3h4fB1 LEU 62 HD23 -0.16 -0.00 -0.12 -0.04 0.89 0.56 3h4fB1 ALA 63 H -0.17 0.35 -0.14 -0.55 8.40 7.90 3h4fB1 ALA 63 HA -0.09 0.29 0.69 -0.75 4.34 4.47 3h4fB1 ALA 63 HB3 -0.02 0.06 -0.29 -0.04 1.41 1.11 3h4fB1 PHE 64 H -0.05 0.25 0.16 -0.55 8.34 8.14 3h4fB1 PHE 64 HA 0.00 -0.02 0.50 -0.75 4.62 4.36 3h4fB1 PHE 64 HB2 0.14 0.06 0.18 -0.04 3.15 3.49 3h4fB1 PHE 64 HB3 0.11 0.03 -0.05 -0.04 3.06 3.12 3h4fB1 PHE 64 HD2 0.07 0.01 -0.13 -0.04 7.28 7.19 3h4fB1 PHE 64 HE2 0.04 0.02 -0.26 -0.04 7.38 7.13 3h4fB1 PHE 64 HZ 0.01 0.07 -0.12 -0.04 7.32 7.24 3h4fB1 ASN 65 H 0.15 0.33 0.16 -0.55 8.53 8.62 3h4fB1 ASN 65 HA 0.09 -0.02 0.46 -0.75 4.76 4.54 3h4fB1 ASN 65 HB2 0.15 -0.10 -0.22 -0.04 2.88 2.66 3h4fB1 ASN 65 HB3 0.14 0.18 0.03 -0.04 2.79 3.10 3h4fB1 ASN 65 HD21 0.10 0.00 -0.05 -0.04 7.03 7.04 3h4fB1 ASN 65 HD22 0.12 0.06 -0.06 -0.04 7.74 7.82 3h4fB1 GLY 66 H 0.06 0.23 -0.77 -0.55 8.43 7.40 3h4fB1 GLY 66 HA2 0.02 -0.02 0.23 -0.51 4.01 3.73 3h4fB1 GLY 66 HA3 0.04 0.05 0.37 -0.51 4.01 3.96 3h4fB1 THR 67 H 0.09 0.42 -0.30 -0.55 8.28 7.94 3h4fB1 THR 67 HA 0.04 0.16 0.94 -0.75 4.39 4.77 3h4fB1 THR 67 HB 0.06 0.06 -0.04 -0.04 4.32 4.35 3h4fB1 THR 67 HG23 0.07 -0.01 -0.19 -0.04 1.22 1.05 3h4fB1 VAL 68 H 0.03 0.21 0.04 -0.55 8.24 7.98 3h4fB1 VAL 68 HA 0.04 0.15 0.73 -0.75 4.13 4.29 3h4fB1 VAL 68 HB 0.07 -0.01 0.09 -0.04 2.12 2.23 3h4fB1 VAL 68 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 3h4fB1 VAL 68 HG23 0.06 0.04 -0.15 -0.04 0.95 0.86 3h4fB1 PRO 69 HA 0.01 0.14 0.45 -0.51 4.44 4.52 3h4fB1 PRO 69 HB2 0.10 0.15 0.14 -0.04 2.28 2.62 3h4fB1 PRO 69 HB3 -0.08 -0.12 0.09 -0.04 2.02 1.86 3h4fB1 PRO 69 HG2 -0.09 0.14 -0.02 -0.04 2.03 2.01 3h4fB1 PRO 69 HG3 -0.58 -0.19 0.13 -0.04 2.03 1.34 3h4fB1 PRO 69 HD2 -0.11 0.16 0.50 -0.04 3.68 4.19 3h4fB1 PRO 69 HD3 -0.15 -0.01 0.25 -0.04 3.65 3.70 3h4fB1 GLY 70 H 0.11 0.60 0.38 -0.55 8.43 8.98 3h4fB1 GLY 70 HA2 0.22 0.27 0.62 -0.51 4.01 4.62 3h4fB1 GLY 70 HA3 0.31 -0.14 0.28 -0.51 4.01 3.94 3h4fB1 PRO 71 HA 0.22 0.11 0.40 -0.51 4.44 4.66 3h4fB1 PRO 71 HB2 0.15 0.00 -0.06 -0.04 2.28 2.34 3h4fB1 PRO 71 HB3 0.16 0.19 0.03 -0.04 2.02 2.36 3h4fB1 PRO 71 HG2 0.11 -0.05 -0.08 -0.04 2.03 1.96 3h4fB1 PRO 71 HG3 0.13 0.02 -0.04 -0.04 2.03 2.10 3h4fB1 PRO 71 HD2 0.23 -0.05 0.04 -0.04 3.68 3.86 3h4fB1 PRO 71 HD3 0.18 0.26 0.10 -0.04 3.65 4.14 3h4fB1 LEU 72 H 0.13 0.20 0.16 -0.55 8.37 8.31 3h4fB1 LEU 72 HA -0.15 0.37 0.73 -0.75 4.35 4.55 3h4fB1 LEU 72 HB2 -0.25 0.01 0.04 -0.04 1.64 1.40 3h4fB1 LEU 72 HB3 -0.08 -0.05 0.06 -0.04 1.64 1.54 3h4fB1 LEU 72 HG -0.19 0.03 -0.27 -0.04 1.64 1.16 3h4fB1 LEU 72 HD13 -0.65 0.02 -0.33 -0.04 0.93 -0.07 3h4fB1 LEU 72 HD23 -0.16 -0.01 -0.21 -0.04 0.89 0.47 3h4fB1 MET 73 H -0.04 0.34 0.35 -0.55 8.47 8.57 3h4fB1 MET 73 HA -0.00 0.14 0.83 -0.75 4.52 4.73 3h4fB1 MET 73 HB2 -0.27 -0.05 0.08 -0.04 2.15 1.88 3h4fB1 MET 73 HB3 -0.99 0.02 -0.08 -0.04 2.03 0.93 3h4fB1 MET 73 HG2 -1.28 0.01 -0.11 -0.04 2.63 1.21 3h4fB1 MET 73 HG3 -0.32 0.09 -0.25 -0.04 2.56 2.04 3h4fB1 MET 73 HE3 -0.58 0.01 -0.16 -0.04 2.10 1.33 3h4fB1 VAL 74 H 0.65 0.22 0.09 -0.55 8.24 8.65 3h4fB1 VAL 74 HA -0.03 0.34 1.11 -0.75 4.13 4.79 3h4fB1 VAL 74 HB -0.16 0.02 0.02 -0.04 2.12 1.95 3h4fB1 VAL 74 HG13 -0.35 -0.00 -0.14 -0.04 0.97 0.44 3h4fB1 VAL 74 HG23 -0.42 -0.01 -0.28 -0.04 0.95 0.20 3h4fB1 VAL 75 H -0.01 0.65 0.37 -0.55 8.24 8.70 3h4fB1 VAL 75 HA 0.13 0.13 0.62 -0.75 4.13 4.26 3h4fB1 VAL 75 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 3h4fB1 VAL 75 HG13 0.16 -0.02 -0.25 -0.04 0.97 0.82 3h4fB1 VAL 75 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 3h4fB1 HIS 76 H 0.18 0.12 0.13 -0.55 8.41 8.29 3h4fB1 HIS 76 HA 0.04 0.26 0.88 -0.75 4.63 5.06 3h4fB1 HIS 76 HB2 0.01 -0.03 -0.00 -0.04 3.26 3.21 3h4fB1 HIS 76 HB3 0.02 -0.03 -0.04 -0.04 3.20 3.10 3h4fB1 HIS 76 HD2 0.02 0.20 -0.25 -0.04 6.97 6.90 3h4fB1 HIS 76 HE1 0.10 -0.03 -0.14 -0.04 7.75 7.63 3h4fB1 GLN 77 H 0.11 0.43 0.15 -0.55 8.47 8.61 3h4fB1 GLN 77 HA 0.01 0.23 0.39 -0.75 4.36 4.23 3h4fB1 GLN 77 HB2 0.07 0.00 0.05 -0.04 2.15 2.23 3h4fB1 GLN 77 HB3 0.04 -0.13 0.08 -0.04 2.02 1.98 3h4fB1 GLN 77 HG2 0.00 0.03 -0.10 -0.04 2.40 2.30 3h4fB1 GLN 77 HG3 0.03 -0.02 -0.36 -0.04 2.39 2.00 3h4fB1 GLN 77 HE21 0.03 -0.09 0.06 -0.04 6.97 6.93 3h4fB1 GLN 77 HE22 0.02 0.30 0.10 -0.04 7.69 8.07 3h4fB1 ASP 78 H -0.08 0.72 0.22 -0.55 8.40 8.71 3h4fB1 ASP 78 HA -0.19 -0.04 0.23 -0.75 4.63 3.88 3h4fB1 ASP 78 HB2 -0.03 0.16 0.03 -0.04 2.71 2.83 3h4fB1 ASP 78 HB3 -0.07 -0.04 0.12 -0.04 2.70 2.68 3h4fB1 ASP 79 H -0.05 0.39 -0.56 -0.55 8.40 7.64 3h4fB1 ASP 79 HA -0.00 0.06 0.78 -0.75 4.63 4.70 3h4fB1 ASP 79 HB2 -0.02 0.17 0.12 -0.04 2.71 2.93 3h4fB1 ASP 79 HB3 -0.01 0.08 0.09 -0.04 2.70 2.82 3h4fB1 TYR 80 H 0.15 0.69 0.42 -0.55 8.29 8.99 3h4fB1 TYR 80 HA -0.23 0.18 0.97 -0.75 4.56 4.73 3h4fB1 TYR 80 HB2 -0.11 -0.04 0.12 -0.04 3.06 2.99 3h4fB1 TYR 80 HB3 -0.15 -0.01 -0.10 -0.04 2.98 2.67 3h4fB1 TYR 80 HD2 -0.07 0.01 -0.24 -0.04 7.15 6.81 3h4fB1 TYR 80 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.68 3h4fB1 LEU 81 H -0.64 0.58 0.24 -0.55 8.37 8.01 3h4fB1 LEU 81 HA -0.10 0.24 0.94 -0.75 4.35 4.67 3h4fB1 LEU 81 HB2 -0.59 -0.01 -0.04 -0.04 1.64 0.96 3h4fB1 LEU 81 HB3 -1.39 -0.07 0.09 -0.04 1.64 0.22 3h4fB1 LEU 81 HG 0.15 0.10 -0.07 -0.04 1.64 1.78 3h4fB1 LEU 81 HD13 -0.24 -0.02 -0.17 -0.04 0.93 0.46 3h4fB1 LEU 81 HD23 -0.27 -0.01 -0.32 -0.04 0.89 0.25 3h4fB1 GLU 82 H -0.03 0.85 0.22 -0.55 8.60 9.09 3h4fB1 GLU 82 HA -0.04 0.32 1.08 -0.75 4.29 4.90 3h4fB1 GLU 82 HB2 -0.05 -0.04 -0.18 -0.04 2.09 1.78 3h4fB1 GLU 82 HB3 -0.05 -0.04 -0.03 -0.04 1.99 1.83 3h4fB1 GLU 82 HG2 -0.01 -0.04 -0.28 -0.04 2.34 1.97 3h4fB1 GLU 82 HG3 -0.01 0.05 -0.24 -0.04 2.34 2.10 3h4fB1 LEU 83 H 0.04 0.70 0.28 -0.55 8.37 8.84 3h4fB1 LEU 83 HA 0.13 0.26 0.89 -0.75 4.35 4.87 3h4fB1 LEU 83 HB2 0.13 -0.01 -0.08 -0.04 1.64 1.64 3h4fB1 LEU 83 HB3 0.16 -0.08 0.05 -0.04 1.64 1.73 3h4fB1 LEU 83 HG 0.13 -0.02 -0.19 -0.04 1.64 1.52 3h4fB1 LEU 83 HD13 0.08 -0.02 -0.23 -0.04 0.93 0.71 3h4fB1 LEU 83 HD23 0.08 0.02 -0.36 -0.04 0.89 0.59 3h4fB1 THR 84 H 0.08 0.73 0.44 -0.55 8.28 8.97 3h4fB1 THR 84 HA 0.05 0.29 1.09 -0.75 4.39 5.07 3h4fB1 THR 84 HB 0.05 -0.07 0.28 -0.04 4.32 4.54 3h4fB1 THR 84 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.11 3h4fB1 LEU 85 H 0.07 0.60 0.28 -0.55 8.37 8.77 3h4fB1 LEU 85 HA 0.09 0.25 1.01 -0.75 4.35 4.94 3h4fB1 LEU 85 HB2 0.10 -0.03 -0.11 -0.04 1.64 1.56 3h4fB1 LEU 85 HB3 0.10 0.01 0.04 -0.04 1.64 1.75 3h4fB1 LEU 85 HG 0.13 0.02 -0.29 -0.04 1.64 1.45 3h4fB1 LEU 85 HD13 0.24 0.02 -0.11 -0.04 0.93 1.04 3h4fB1 LEU 85 HD23 0.18 0.01 -0.27 -0.04 0.89 0.77 3h4fB1 ILE 86 H 0.08 0.52 0.36 -0.55 8.25 8.66 3h4fB1 ILE 86 HA 0.06 0.19 1.06 -0.75 4.18 4.74 3h4fB1 ILE 86 HB 0.05 -0.05 0.13 -0.04 1.89 1.99 3h4fB1 ILE 86 HG12 0.04 0.02 -0.14 -0.04 1.49 1.36 3h4fB1 ILE 86 HG13 0.05 -0.05 -0.56 -0.04 1.21 0.61 3h4fB1 ILE 86 HG23 0.04 -0.00 -0.22 -0.04 0.93 0.71 3h4fB1 ILE 86 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 3h4fB1 ASN 87 H 0.06 0.77 0.27 -0.55 8.53 9.08 3h4fB1 ASN 87 HA 0.07 0.12 0.93 -0.75 4.76 5.13 3h4fB1 ASN 87 HB2 0.12 -0.04 -0.06 -0.04 2.88 2.86 3h4fB1 ASN 87 HB3 0.08 0.13 0.03 -0.04 2.79 3.00 3h4fB1 ASN 87 HD21 0.11 0.49 0.08 -0.04 7.03 7.67 3h4fB1 ASN 87 HD22 0.10 0.30 -0.22 -0.04 7.74 7.88 3h4fB1 PRO 88 HA 0.04 0.06 0.43 -0.51 4.44 4.46 3h4fB1 PRO 88 HB2 0.03 -0.08 0.05 -0.04 2.28 2.24 3h4fB1 PRO 88 HB3 0.03 0.03 0.12 -0.04 2.02 2.15 3h4fB1 PRO 88 HG2 0.03 0.14 0.09 -0.04 2.03 2.25 3h4fB1 PRO 88 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 3h4fB1 PRO 88 HD2 0.04 0.19 0.31 -0.04 3.68 4.18 3h4fB1 PRO 88 HD3 0.04 0.31 0.15 -0.04 3.65 4.10 3h4fB1 GLU 89 H 0.03 0.16 0.20 -0.55 8.60 8.45 3h4fB1 GLU 89 HA 0.03 0.09 0.16 -0.75 4.29 3.82 3h4fB1 GLU 89 HB2 0.02 0.07 0.05 -0.04 2.09 2.18 3h4fB1 GLU 89 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 3h4fB1 GLU 89 HG2 0.02 -0.13 0.12 -0.04 2.34 2.31 3h4fB1 GLU 89 HG3 0.02 0.05 -0.11 -0.04 2.34 2.26 3h4fB1 THR 90 H 0.03 -0.05 -0.32 -0.55 8.28 7.39 3h4fB1 THR 90 HA 0.03 0.12 0.54 -0.75 4.39 4.33 3h4fB1 THR 90 HB 0.03 0.03 0.08 -0.04 4.32 4.42 3h4fB1 THR 90 HG23 0.02 -0.02 0.01 -0.04 1.22 1.20 3h4fB1 ASN 91 H 0.04 0.30 -0.20 -0.55 8.53 8.12 3h4fB1 ASN 91 HA 0.06 0.04 0.63 -0.75 4.76 4.73 3h4fB1 ASN 91 HB2 0.09 0.22 0.05 -0.04 2.88 3.20 3h4fB1 ASN 91 HB3 0.14 -0.13 0.11 -0.04 2.79 2.87 3h4fB1 ASN 91 HD21 -0.00 0.41 -0.10 -0.04 7.03 7.29 3h4fB1 ASN 91 HD22 0.08 -0.02 0.03 -0.04 7.74 7.79 3h4fB1 THR 92 H 0.08 -0.03 0.20 -0.55 8.28 7.98 3h4fB1 THR 92 HA 0.03 0.31 0.95 -0.75 4.39 4.92 3h4fB1 THR 92 HB 0.03 -0.03 0.11 -0.04 4.32 4.38 3h4fB1 THR 92 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 3h4fB1 LEU 93 H 0.05 -0.00 0.13 -0.55 8.37 8.00 3h4fB1 LEU 93 HA -0.02 0.20 1.00 -0.75 4.35 4.77 3h4fB1 LEU 93 HB2 -0.19 0.00 -0.03 -0.04 1.64 1.39 3h4fB1 LEU 93 HB3 0.01 0.09 0.08 -0.04 1.64 1.78 3h4fB1 LEU 93 HG 0.08 -0.15 -0.20 -0.04 1.64 1.32 3h4fB1 LEU 93 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.91 3h4fB1 LEU 93 HD23 0.17 0.02 -0.04 -0.04 0.89 0.99 3h4fB1 MET 94 H -0.09 0.09 0.13 -0.55 8.47 8.05 3h4fB1 MET 94 HA -0.08 0.28 0.79 -0.75 4.52 4.75 3h4fB1 MET 94 HB2 -0.04 -0.02 0.01 -0.04 2.15 2.06 3h4fB1 MET 94 HB3 -0.07 -0.06 0.05 -0.04 2.03 1.91 3h4fB1 MET 94 HG2 -0.01 0.20 -0.35 -0.04 2.63 2.42 3h4fB1 MET 94 HG3 -0.02 -0.04 -0.25 -0.04 2.56 2.21 3h4fB1 MET 94 HE3 -0.03 -0.01 -0.12 -0.04 2.10 1.90 3h4fB1 HIS 95 H 0.04 0.62 0.28 -0.55 8.41 8.81 3h4fB1 HIS 95 HA -0.05 0.12 0.69 -0.75 4.63 4.64 3h4fB1 HIS 95 HB2 0.01 0.02 -0.07 -0.04 3.26 3.18 3h4fB1 HIS 95 HB3 -0.02 -0.01 0.08 -0.04 3.20 3.20 3h4fB1 HIS 95 HD2 0.02 0.06 -0.14 -0.04 6.97 6.86 3h4fB1 HIS 95 HE1 -0.08 -0.02 -0.09 -0.04 7.75 7.52 3h4fB1 ASN 96 H 0.12 0.18 0.13 -0.55 8.53 8.42 3h4fB1 ASN 96 HA 0.10 0.38 0.39 -0.75 4.76 4.88 3h4fB1 ASN 96 HB2 0.05 -0.04 -0.05 -0.04 2.88 2.79 3h4fB1 ASN 96 HB3 0.04 0.06 -0.35 -0.04 2.79 2.49 3h4fB1 ASN 96 HD21 0.01 0.28 -0.31 -0.04 7.03 6.97 3h4fB1 ASN 96 HD22 0.02 0.32 -0.09 -0.04 7.74 7.94 3h4fB1 ILE 97 H 0.06 0.28 -0.03 -0.55 8.25 8.02 3h4fB1 ILE 97 HA 0.09 0.16 0.47 -0.75 4.18 4.14 3h4fB1 ILE 97 HB 0.06 0.04 -0.29 -0.04 1.89 1.67 3h4fB1 ILE 97 HG12 -1.02 -0.02 -0.45 -0.04 1.49 -0.04 3h4fB1 ILE 97 HG13 -0.45 -0.01 -0.22 -0.04 1.21 0.49 3h4fB1 ILE 97 HG23 0.04 0.00 -0.17 -0.04 0.93 0.76 3h4fB1 ILE 97 HD13 -1.28 -0.00 -0.22 -0.04 0.88 -0.67 3h4fB1 ASP 98 H -0.20 0.75 0.12 -0.55 8.40 8.52 3h4fB1 ASP 98 HA -0.09 0.05 0.53 -0.75 4.63 4.36 3h4fB1 ASP 98 HB2 -0.60 0.12 0.14 -0.04 2.71 2.34 3h4fB1 ASP 98 HB3 -0.17 0.03 -0.07 -0.04 2.70 2.45 3h4fB1 PHE 99 H 0.02 0.75 0.08 -0.55 8.34 8.64 3h4fB1 PHE 99 HA -0.09 0.15 0.95 -0.75 4.62 4.87 3h4fB1 PHE 99 HB2 -0.70 0.14 0.19 -0.04 3.15 2.73 3h4fB1 PHE 99 HB3 -0.48 -0.11 -0.01 -0.04 3.06 2.41 3h4fB1 PHE 99 HD2 -0.08 0.06 -0.10 -0.04 7.28 7.11 3h4fB1 PHE 99 HE2 -0.15 0.01 -0.17 -0.04 7.38 7.03 3h4fB1 PHE 99 HZ -0.24 0.00 -0.18 -0.04 7.32 6.86 3h4fB1 HIS 100 H 0.09 0.61 0.18 -0.55 8.41 8.74 3h4fB1 HIS 100 HA 0.01 0.04 0.44 -0.75 4.63 4.37 3h4fB1 HIS 100 HB2 0.20 0.09 0.17 -0.04 3.26 3.68 3h4fB1 HIS 100 HB3 0.22 0.01 0.06 -0.04 3.20 3.45 3h4fB1 HIS 100 HD2 0.01 -0.08 -0.16 -0.04 6.97 6.69 3h4fB1 HIS 100 HE1 0.12 0.07 0.12 -0.04 7.75 8.02 3h4fB1 ALA 101 H -0.04 0.02 -0.40 -0.55 8.40 7.44 3h4fB1 ALA 101 HA -1.17 0.11 0.41 -0.75 4.34 2.93 3h4fB1 ALA 101 HB3 -0.62 -0.02 -0.09 -0.04 1.41 0.64 3h4fB1 ALA 102 H -0.34 0.46 -0.36 -0.55 8.40 7.61 3h4fB1 ALA 102 HA -0.34 0.11 0.42 -0.75 4.34 3.78 3h4fB1 ALA 102 HB3 -1.09 0.02 0.00 -0.04 1.41 0.30 3h4fB1 THR 103 H -0.09 0.18 0.15 -0.55 8.28 7.98 3h4fB1 THR 103 HA -0.05 0.16 1.02 -0.75 4.39 4.77 3h4fB1 THR 103 HB -0.01 -0.01 0.16 -0.04 4.32 4.41 3h4fB1 THR 103 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 3h4fB1 GLY 104 H -0.03 0.11 0.07 -0.55 8.43 8.04 3h4fB1 GLY 104 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.84 3h4fB1 GLY 104 HA3 -0.00 0.28 0.75 -0.51 4.01 4.53 3h4fB1 ALA 105 H 0.00 0.20 0.13 -0.55 8.40 8.19 3h4fB1 ALA 105 HA 0.01 0.10 0.35 -0.75 4.34 4.04 3h4fB1 ALA 105 HB3 0.01 0.05 -0.09 -0.04 1.41 1.34 3h4fB1 LEU 106 H 0.00 0.09 -0.21 -0.55 8.37 7.70 3h4fB1 LEU 106 HA 0.00 0.10 0.24 -0.75 4.35 3.93 3h4fB1 LEU 106 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.55 3h4fB1 LEU 106 HB3 0.02 0.10 0.15 -0.04 1.64 1.87 3h4fB1 LEU 106 HG 0.01 -0.13 -0.18 -0.04 1.64 1.30 3h4fB1 LEU 106 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 3h4fB1 LEU 106 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 3h4fB1 GLY 107 H -0.03 0.26 -0.32 -0.55 8.43 7.79 3h4fB1 GLY 107 HA2 -0.08 0.14 0.14 -0.51 4.01 3.70 3h4fB1 GLY 107 HA3 -0.03 0.10 0.54 -0.51 4.01 4.11 3h4fB1 GLY 108 H -0.01 0.39 -0.32 -0.55 8.43 7.95 3h4fB1 GLY 108 HA2 0.03 -0.02 0.25 -0.51 4.01 3.76 3h4fB1 GLY 108 HA3 0.07 0.20 0.80 -0.51 4.01 4.56 3h4fB1 GLY 109 H -0.00 0.18 -0.08 -0.55 8.43 7.98 3h4fB1 GLY 109 HA2 0.02 -0.02 0.22 -0.51 4.01 3.72 3h4fB1 GLY 109 HA3 0.01 0.08 0.18 -0.51 4.01 3.77 3h4fB1 GLY 110 H 0.01 0.41 -0.14 -0.55 8.43 8.17 3h4fB1 GLY 110 HA2 0.02 0.09 0.47 -0.51 4.01 4.07 3h4fB1 GLY 110 HA3 0.01 -0.05 0.26 -0.51 4.01 3.73 3h4fB1 LEU 111 H 0.03 0.42 -0.48 -0.55 8.37 7.79 3h4fB1 LEU 111 HA 0.03 0.20 0.90 -0.75 4.35 4.72 3h4fB1 LEU 111 HB2 0.04 0.11 0.00 -0.04 1.64 1.75 3h4fB1 LEU 111 HB3 0.04 0.01 0.14 -0.04 1.64 1.78 3h4fB1 LEU 111 HG 0.02 -0.14 -0.19 -0.04 1.64 1.29 3h4fB1 LEU 111 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 3h4fB1 LEU 111 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 3h4fB1 THR 112 H 0.04 0.20 -0.14 -0.55 8.28 7.83 3h4fB1 THR 112 HA 0.05 0.24 0.85 -0.75 4.39 4.77 3h4fB1 THR 112 HB 0.08 -0.05 0.11 -0.04 4.32 4.42 3h4fB1 THR 112 HG23 0.09 0.01 -0.18 -0.04 1.22 1.10 3h4fB1 GLU 113 H 0.03 0.10 -0.14 -0.55 8.60 8.05 3h4fB1 GLU 113 HA 0.03 0.17 0.47 -0.75 4.29 4.20 3h4fB1 GLU 113 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 3h4fB1 GLU 113 HB3 0.01 -0.02 -0.09 -0.04 1.99 1.85 3h4fB1 GLU 113 HG2 0.00 -0.05 -0.12 -0.04 2.34 2.14 3h4fB1 GLU 113 HG3 0.02 0.17 0.04 -0.04 2.34 2.53 3h4fB1 ILE 114 H 0.05 0.81 0.40 -0.55 8.25 8.97 3h4fB1 ILE 114 HA 0.03 0.09 0.88 -0.75 4.18 4.43 3h4fB1 ILE 114 HB 0.06 0.05 -0.18 -0.04 1.89 1.77 3h4fB1 ILE 114 HG12 0.09 0.30 0.08 -0.04 1.49 1.92 3h4fB1 ILE 114 HG13 0.11 -0.14 0.03 -0.04 1.21 1.17 3h4fB1 ILE 114 HG23 0.05 -0.01 -0.45 -0.04 0.93 0.48 3h4fB1 ILE 114 HD13 0.09 -0.04 -0.26 -0.04 0.88 0.64 3h4fB1 ASN 115 H 0.02 0.12 0.08 -0.55 8.53 8.21 3h4fB1 ASN 115 HA 0.01 0.08 0.66 -0.75 4.76 4.75 3h4fB1 ASN 115 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.84 3h4fB1 ASN 115 HB3 0.01 0.11 0.03 -0.04 2.79 2.89 3h4fB1 ASN 115 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 3h4fB1 ASN 115 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 3h4fB1 PRO 116 HA 0.05 0.12 0.28 -0.51 4.44 4.38 3h4fB1 PRO 116 HB2 0.03 -0.04 0.01 -0.04 2.28 2.24 3h4fB1 PRO 116 HB3 0.04 0.22 -0.06 -0.04 2.02 2.18 3h4fB1 PRO 116 HG2 0.02 0.04 -0.27 -0.04 2.03 1.78 3h4fB1 PRO 116 HG3 0.04 -0.03 -0.42 -0.04 2.03 1.58 3h4fB1 PRO 116 HD2 0.01 0.04 -0.01 -0.04 3.68 3.68 3h4fB1 PRO 116 HD3 0.00 0.12 -0.33 -0.04 3.65 3.40 3h4fB1 GLY 117 H 0.04 0.56 0.10 -0.55 8.43 8.58 3h4fB1 GLY 117 HA2 0.03 -0.18 0.36 -0.51 4.01 3.71 3h4fB1 GLY 117 HA3 0.02 0.11 0.73 -0.51 4.01 4.36 3h4fB1 GLU 118 H 0.04 0.54 0.13 -0.55 8.60 8.76 3h4fB1 GLU 118 HA 0.03 0.14 1.00 -0.75 4.29 4.70 3h4fB1 GLU 118 HB2 0.04 0.13 0.08 -0.04 2.09 2.30 3h4fB1 GLU 118 HB3 0.03 0.07 0.09 -0.04 1.99 2.14 3h4fB1 GLU 118 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 3h4fB1 GLU 118 HG3 0.02 0.04 -0.30 -0.04 2.34 2.07 3h4fB1 LYS 119 H 0.03 0.21 0.23 -0.55 8.42 8.33 3h4fB1 LYS 119 HA 0.05 0.22 0.78 -0.75 4.32 4.62 3h4fB1 LYS 119 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 3h4fB1 LYS 119 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.70 3h4fB1 LYS 119 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.39 3h4fB1 LYS 119 HG3 0.03 0.01 -0.23 -0.04 1.46 1.23 3h4fB1 LYS 119 HD2 0.03 0.01 -0.09 -0.04 1.69 1.60 3h4fB1 LYS 119 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.55 3h4fB1 LYS 119 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 3h4fB1 LYS 119 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 3h4fB1 THR 120 H 0.05 0.52 0.34 -0.55 8.28 8.64 3h4fB1 THR 120 HA 0.04 0.06 0.62 -0.75 4.39 4.35 3h4fB1 THR 120 HB 0.05 0.09 -0.30 -0.04 4.32 4.12 3h4fB1 THR 120 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.14 3h4fB1 ILE 121 H 0.04 0.22 0.16 -0.55 8.25 8.11 3h4fB1 ILE 121 HA 0.05 0.44 1.04 -0.75 4.18 4.96 3h4fB1 ILE 121 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 3h4fB1 ILE 121 HG12 0.03 0.03 -0.04 -0.04 1.49 1.47 3h4fB1 ILE 121 HG13 0.03 -0.12 -0.46 -0.04 1.21 0.62 3h4fB1 ILE 121 HG23 0.02 -0.00 -0.30 -0.04 0.93 0.60 3h4fB1 ILE 121 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 3h4fB1 LEU 122 H 0.08 0.55 0.24 -0.55 8.37 8.69 3h4fB1 LEU 122 HA 0.07 0.15 0.93 -0.75 4.35 4.75 3h4fB1 LEU 122 HB2 0.11 0.03 -0.06 -0.04 1.64 1.68 3h4fB1 LEU 122 HB3 0.16 -0.03 0.08 -0.04 1.64 1.80 3h4fB1 LEU 122 HG 0.17 0.02 -0.34 -0.04 1.64 1.45 3h4fB1 LEU 122 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.96 3h4fB1 LEU 122 HD23 0.21 0.00 -0.07 -0.04 0.89 0.99 3h4fB1 ARG 123 H 0.06 0.21 0.16 -0.55 8.46 8.34 3h4fB1 ARG 123 HA -0.02 0.43 1.03 -0.75 4.34 5.02 3h4fB1 ARG 123 HB2 -0.01 -0.02 -0.12 -0.04 1.90 1.71 3h4fB1 ARG 123 HB3 0.02 -0.04 0.04 -0.04 1.80 1.78 3h4fB1 ARG 123 HG2 0.09 -0.01 -0.28 -0.04 1.67 1.44 3h4fB1 ARG 123 HG3 -0.02 0.01 -0.23 -0.04 1.67 1.39 3h4fB1 ARG 123 HD2 -0.21 0.03 -0.15 -0.04 3.22 2.85 3h4fB1 ARG 123 HD3 -0.09 -0.01 -0.13 -0.04 3.22 2.96 3h4fB1 PHE 124 H -0.28 0.56 0.24 -0.55 8.34 8.31 3h4fB1 PHE 124 HA 0.01 0.13 0.53 -0.75 4.62 4.54 3h4fB1 PHE 124 HB2 -0.09 -0.02 0.12 -0.04 3.15 3.12 3h4fB1 PHE 124 HB3 -0.09 0.04 -0.07 -0.04 3.06 2.91 3h4fB1 PHE 124 HD2 -0.28 0.12 -0.31 -0.04 7.28 6.77 3h4fB1 PHE 124 HE2 -1.26 0.01 -0.23 -0.04 7.38 5.86 3h4fB1 PHE 124 HZ -0.62 -0.01 -0.16 -0.04 7.32 6.49 3h4fB1 LYS 125 H 0.09 0.15 0.15 -0.55 8.42 8.25 3h4fB1 LYS 125 HA -0.58 0.21 0.76 -0.75 4.32 3.96 3h4fB1 LYS 125 HB2 -0.20 0.00 0.06 -0.04 1.87 1.69 3h4fB1 LYS 125 HB3 -0.10 -0.05 0.12 -0.04 1.79 1.72 3h4fB1 LYS 125 HG2 -0.30 -0.06 -0.26 -0.04 1.46 0.80 3h4fB1 LYS 125 HG3 -0.96 0.15 -0.11 -0.04 1.46 0.50 3h4fB1 LYS 125 HD2 -0.11 0.01 -0.03 -0.04 1.69 1.52 3h4fB1 LYS 125 HD3 -0.10 -0.05 -0.03 -0.04 1.68 1.45 3h4fB1 LYS 125 HE2 -0.19 -0.03 -0.02 -0.04 2.99 2.71 3h4fB1 LYS 125 HE3 -0.16 0.07 -0.02 -0.04 2.99 2.84 3h4fB1 ALA 126 H -0.33 0.80 0.22 -0.55 8.40 8.54 3h4fB1 ALA 126 HA -0.01 0.11 0.52 -0.75 4.34 4.21 3h4fB1 ALA 126 HB3 -0.15 0.02 0.01 -0.04 1.41 1.25 3h4fB1 THR 127 H -0.04 0.36 0.13 -0.55 8.28 8.19 3h4fB1 THR 127 HA -0.05 0.02 0.16 -0.75 4.39 3.76 3h4fB1 THR 127 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 3h4fB1 THR 127 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 3h4fB1 LYS 128 H -0.01 0.16 -0.17 -0.55 8.42 7.85 3h4fB1 LYS 128 HA 0.07 0.21 0.97 -0.75 4.32 4.82 3h4fB1 LYS 128 HB2 0.27 0.02 -0.06 -0.04 1.87 2.05 3h4fB1 LYS 128 HB3 0.14 0.03 -0.00 -0.04 1.79 1.92 3h4fB1 LYS 128 HG2 0.06 0.02 -0.12 -0.04 1.46 1.39 3h4fB1 LYS 128 HG3 0.03 -0.16 -0.38 -0.04 1.46 0.91 3h4fB1 LYS 128 HD2 0.11 0.07 -0.04 -0.04 1.69 1.78 3h4fB1 LYS 128 HD3 0.13 -0.00 -0.06 -0.04 1.68 1.71 3h4fB1 LYS 128 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 3h4fB1 LYS 128 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 3h4fB1 PRO 129 HA 0.19 0.26 0.55 -0.51 4.44 4.93 3h4fB1 PRO 129 HB2 0.32 -0.00 -0.02 -0.04 2.28 2.54 3h4fB1 PRO 129 HB3 0.15 -0.01 -0.11 -0.04 2.02 2.01 3h4fB1 PRO 129 HG2 0.12 -0.12 0.08 -0.04 2.03 2.07 3h4fB1 PRO 129 HG3 0.10 0.04 0.06 -0.04 2.03 2.18 3h4fB1 PRO 129 HD2 0.09 0.06 0.21 -0.04 3.68 4.00 3h4fB1 PRO 129 HD3 0.08 0.18 0.20 -0.04 3.65 4.07 3h4fB1 GLY 130 H 0.10 0.59 0.40 -0.55 8.43 8.97 3h4fB1 GLY 130 HA2 -2.03 -0.08 0.41 -0.51 4.01 1.81 3h4fB1 GLY 130 HA3 -0.76 0.17 0.81 -0.51 4.01 3.72 3h4fB1 VAL 131 H -0.72 0.63 0.34 -0.55 8.24 7.94 3h4fB1 VAL 131 HA -0.07 0.26 1.14 -0.75 4.13 4.70 3h4fB1 VAL 131 HB -0.09 -0.00 -0.02 -0.04 2.12 1.97 3h4fB1 VAL 131 HG13 -0.05 -0.03 -0.10 -0.04 0.97 0.75 3h4fB1 VAL 131 HG23 -0.17 0.05 -0.21 -0.04 0.95 0.58 3h4fB1 PHE 132 H 0.14 0.64 0.32 -0.55 8.34 8.88 3h4fB1 PHE 132 HA 0.03 0.17 0.87 -0.75 4.62 4.93 3h4fB1 PHE 132 HB2 0.08 -0.10 -0.07 -0.04 3.15 3.02 3h4fB1 PHE 132 HB3 0.11 -0.02 -0.09 -0.04 3.06 3.01 3h4fB1 PHE 132 HD2 0.03 0.01 -0.35 -0.04 7.28 6.93 3h4fB1 PHE 132 HE2 -0.03 0.04 -0.18 -0.04 7.38 7.17 3h4fB1 PHE 132 HZ -0.03 -0.03 -0.31 -0.04 7.32 6.91 3h4fB1 VAL 133 H 0.14 0.17 0.10 -0.55 8.24 8.10 3h4fB1 VAL 133 HA -0.10 0.23 0.72 -0.75 4.13 4.23 3h4fB1 VAL 133 HB -0.14 0.07 -0.04 -0.04 2.12 1.98 3h4fB1 VAL 133 HG13 -0.19 0.01 -0.17 -0.04 0.97 0.58 3h4fB1 VAL 133 HG23 -0.00 -0.01 -0.37 -0.04 0.95 0.52 3h4fB1 TYR 134 H -0.37 0.43 0.05 -0.55 8.29 7.85 3h4fB1 TYR 134 HA -0.35 0.27 0.57 -0.75 4.56 4.29 3h4fB1 TYR 134 HB2 -0.87 0.05 -0.03 -0.04 3.06 2.17 3h4fB1 TYR 134 HB3 -0.46 -0.05 0.01 -0.04 2.98 2.44 3h4fB1 TYR 134 HD2 -0.46 -0.01 -0.42 -0.04 7.15 6.21 3h4fB1 TYR 134 HE2 -0.57 0.17 -0.13 -0.04 6.85 6.28 3h4fB1 HIS 135 H -0.29 0.57 0.27 -0.55 8.41 8.42 3h4fB1 HIS 135 HA 0.26 0.07 0.54 -0.75 4.63 4.74 3h4fB1 HIS 135 HB2 0.07 0.19 0.22 -0.04 3.26 3.69 3h4fB1 HIS 135 HB3 -0.05 0.01 0.01 -0.04 3.20 3.12 3h4fB1 HIS 135 HD2 -0.31 -0.04 -0.22 -0.04 6.97 6.36 3h4fB1 HIS 135 HE1 0.09 -0.07 -0.12 -0.04 7.75 7.60 3h4fB1 CYS 136 H 0.42 0.52 0.23 -0.55 8.50 9.12 3h4fB1 CYS 136 HA 0.20 0.10 0.48 -0.75 4.58 4.60 3h4fB1 CYS 136 HB2 0.01 0.02 0.15 -0.04 2.97 3.10 3h4fB1 CYS 136 HB3 0.16 0.04 0.12 -0.04 2.97 3.24 3h4fB1 ALA 137 H 0.06 0.04 -0.14 -0.55 8.40 7.82 3h4fB1 ALA 137 HA 0.13 0.19 0.52 -0.75 4.34 4.43 3h4fB1 ALA 137 HB3 0.15 0.01 -0.09 -0.04 1.41 1.44 3h4fB1 PRO 138 HA -0.04 0.15 0.35 -0.51 4.44 4.39 3h4fB1 PRO 138 HB2 -0.15 0.03 -0.10 -0.04 2.28 2.03 3h4fB1 PRO 138 HB3 -0.16 0.06 -0.09 -0.04 2.02 1.79 3h4fB1 PRO 138 HG2 -1.22 0.09 -0.01 -0.04 2.03 0.84 3h4fB1 PRO 138 HG3 -0.47 -0.00 -0.01 -0.04 2.03 1.51 3h4fB1 PRO 138 HD2 -0.14 0.12 -0.23 -0.04 3.68 3.39 3h4fB1 PRO 138 HD3 -0.15 0.10 -0.21 -0.04 3.65 3.35 3h4fB1 PRO 139 HA 0.02 -0.04 0.37 -0.51 4.44 4.28 3h4fB1 PRO 139 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 3h4fB1 PRO 139 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 3h4fB1 PRO 139 HG2 0.00 0.04 0.05 -0.04 2.03 2.09 3h4fB1 PRO 139 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 3h4fB1 PRO 139 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 3h4fB1 PRO 139 HD3 -0.00 0.28 0.23 -0.04 3.65 4.11 3h4fB1 GLY 140 H 0.03 0.10 0.16 -0.55 8.43 8.17 3h4fB1 GLY 140 HA2 0.03 -0.00 0.36 -0.51 4.01 3.89 3h4fB1 GLY 140 HA3 0.01 0.15 0.53 -0.51 4.01 4.19 3h4fB1 MET 141 H 0.06 0.56 -0.26 -0.55 8.47 8.28 3h4fB1 MET 141 HA 0.21 0.12 0.75 -0.75 4.52 4.84 3h4fB1 MET 141 HB2 0.07 0.12 -0.09 -0.04 2.15 2.21 3h4fB1 MET 141 HB3 0.44 -0.09 0.12 -0.04 2.03 2.47 3h4fB1 MET 141 HG2 0.00 0.12 -0.53 -0.04 2.63 2.19 3h4fB1 MET 141 HG3 0.02 0.02 -0.15 -0.04 2.56 2.41 3h4fB1 MET 141 HE3 -0.60 0.00 -0.02 -0.04 2.10 1.44 3h4fB1 VAL 142 H 0.11 0.03 -0.04 -0.55 8.24 7.79 3h4fB1 VAL 142 HA 0.12 0.07 0.17 -0.75 4.13 3.74 3h4fB1 VAL 142 HB 0.09 -0.00 0.08 -0.04 2.12 2.25 3h4fB1 VAL 142 HG13 0.13 0.03 -0.14 -0.04 0.97 0.95 3h4fB1 VAL 142 HG23 0.08 -0.05 -0.24 -0.04 0.95 0.70 3h4fB1 PRO 143 HA 0.06 0.09 0.42 -0.51 4.44 4.50 3h4fB1 PRO 143 HB2 0.04 0.06 -0.06 -0.04 2.28 2.29 3h4fB1 PRO 143 HB3 0.03 0.08 0.08 -0.04 2.02 2.16 3h4fB1 PRO 143 HG2 0.11 0.01 -0.03 -0.04 2.03 2.09 3h4fB1 PRO 143 HG3 0.05 0.09 0.01 -0.04 2.03 2.14 3h4fB1 PRO 143 HD2 0.11 -0.03 0.03 -0.04 3.68 3.75 3h4fB1 PRO 143 HD3 0.07 0.15 0.09 -0.04 3.65 3.93 3h4fB1 TRP 144 H 0.38 0.13 -0.42 -0.55 7.97 7.50 3h4fB1 TRP 144 HA 0.05 0.05 0.24 -0.75 4.62 4.21 3h4fB1 TRP 144 HB2 0.18 -0.03 0.02 -0.04 3.23 3.35 3h4fB1 TRP 144 HB3 0.27 0.12 0.02 -0.04 3.23 3.59 3h4fB1 TRP 144 HD1 -0.02 -0.00 -0.04 -0.04 7.22 7.12 3h4fB1 TRP 144 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.09 3h4fB1 TRP 144 HE3 0.16 0.06 -0.07 -0.04 7.59 7.69 3h4fB1 TRP 144 HZ2 -0.02 0.18 -0.05 -0.04 7.44 7.51 3h4fB1 TRP 144 HZ3 -0.07 -0.01 -0.08 -0.04 7.13 6.93 3h4fB1 TRP 144 HH2 -0.07 -0.16 -0.35 -0.04 7.19 6.57 3h4fB1 HIS 145 H 0.41 0.44 -0.09 -0.55 8.41 8.63 3h4fB1 HIS 145 HA -0.28 0.04 0.55 -0.75 4.63 4.19 3h4fB1 HIS 145 HB2 0.09 0.16 0.09 -0.04 3.26 3.57 3h4fB1 HIS 145 HB3 0.02 -0.04 0.03 -0.04 3.20 3.16 3h4fB1 HIS 145 HD2 0.38 0.11 0.04 -0.04 6.97 7.45 3h4fB1 HIS 145 HE1 -0.29 0.06 -0.05 -0.04 7.75 7.43 3h4fB1 VAL 146 H 0.11 0.36 -0.17 -0.55 8.24 7.99 3h4fB1 VAL 146 HA 0.02 0.07 0.32 -0.75 4.13 3.79 3h4fB1 VAL 146 HB -0.02 0.05 0.13 -0.04 2.12 2.24 3h4fB1 VAL 146 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.65 3h4fB1 VAL 146 HG23 -0.03 0.09 0.04 -0.04 0.95 1.01 3h4fB1 VAL 147 H 0.02 0.64 0.00 -0.55 8.24 8.35 3h4fB1 VAL 147 HA -0.04 0.08 0.48 -0.75 4.13 3.89 3h4fB1 VAL 147 HB 0.32 0.06 0.17 -0.04 2.12 2.62 3h4fB1 VAL 147 HG13 0.10 -0.01 -0.00 -0.04 0.97 1.02 3h4fB1 VAL 147 HG23 0.11 0.05 -0.09 -0.04 0.95 0.98 3h4fB1 SER 148 H -0.15 0.29 -0.57 -0.55 8.46 7.49 3h4fB1 SER 148 HA 0.08 0.10 0.78 -0.75 4.49 4.70 3h4fB1 SER 148 HB2 -0.44 0.04 0.19 -0.04 3.95 3.71 3h4fB1 SER 148 HB3 -0.31 0.06 0.28 -0.04 3.93 3.92 3h4fB1 GLY 149 H -0.07 0.30 -0.32 -0.55 8.43 7.79 3h4fB1 GLY 149 HA2 -0.10 -0.04 0.30 -0.51 4.01 3.66 3h4fB1 GLY 149 HA3 0.03 0.05 0.50 -0.51 4.01 4.08 3h4fB1 MET 150 H -0.06 0.40 0.05 -0.55 8.47 8.32 3h4fB1 MET 150 HA -0.08 0.14 0.84 -0.75 4.52 4.67 3h4fB1 MET 150 HB2 -0.17 0.11 0.13 -0.04 2.15 2.17 3h4fB1 MET 150 HB3 -0.00 -0.13 0.10 -0.04 2.03 1.95 3h4fB1 MET 150 HG2 -0.58 -0.17 0.03 -0.04 2.63 1.86 3h4fB1 MET 150 HG3 -0.92 -0.03 -0.05 -0.04 2.56 1.51 3h4fB1 MET 150 HE3 -0.96 -0.00 -0.13 -0.04 2.10 0.97 3h4fB1 ASN 151 H 0.13 0.62 0.23 -0.55 8.53 8.96 3h4fB1 ASN 151 HA 0.17 0.08 0.77 -0.75 4.76 5.03 3h4fB1 ASN 151 HB2 -0.05 0.09 0.22 -0.04 2.88 3.10 3h4fB1 ASN 151 HB3 0.05 0.04 -0.07 -0.04 2.79 2.77 3h4fB1 ASN 151 HD21 -0.10 -0.02 -0.04 -0.04 7.03 6.84 3h4fB1 ASN 151 HD22 -0.03 0.09 -0.18 -0.04 7.74 7.57 3h4fB1 GLY 152 H -0.68 0.70 0.34 -0.55 8.43 8.24 3h4fB1 GLY 152 HA2 -0.11 0.08 0.44 -0.51 4.01 3.91 3h4fB1 GLY 152 HA3 -0.75 0.12 0.36 -0.51 4.01 3.23 3h4fB1 ALA 153 H -0.43 0.46 0.09 -0.55 8.40 7.98 3h4fB1 ALA 153 HA -0.17 0.08 0.81 -0.75 4.34 4.30 3h4fB1 ALA 153 HB3 -0.33 0.01 -0.18 -0.04 1.41 0.87 3h4fB1 ILE 154 H 0.11 0.61 0.32 -0.55 8.25 8.75 3h4fB1 ILE 154 HA -0.02 0.10 0.84 -0.75 4.18 4.34 3h4fB1 ILE 154 HB 0.05 0.20 0.07 -0.04 1.89 2.16 3h4fB1 ILE 154 HG12 0.27 -0.04 -0.05 -0.04 1.49 1.63 3h4fB1 ILE 154 HG13 0.20 0.02 -0.43 -0.04 1.21 0.97 3h4fB1 ILE 154 HG23 0.29 -0.03 -0.15 -0.04 0.93 0.99 3h4fB1 ILE 154 HD13 0.16 -0.01 -0.18 -0.04 0.88 0.81 3h4fB1 MET 155 H -0.04 0.67 0.28 -0.55 8.47 8.84 3h4fB1 MET 155 HA 0.06 0.24 0.95 -0.75 4.52 5.02 3h4fB1 MET 155 HB2 -0.06 -0.03 -0.07 -0.04 2.15 1.95 3h4fB1 MET 155 HB3 -0.10 -0.01 0.06 -0.04 2.03 1.94 3h4fB1 MET 155 HG2 0.08 -0.01 -0.38 -0.04 2.63 2.27 3h4fB1 MET 155 HG3 0.18 0.03 -0.21 -0.04 2.56 2.51 3h4fB1 MET 155 HE3 -0.15 0.00 -0.13 -0.04 2.10 1.78 3h4fB1 VAL 156 H 0.17 0.86 0.23 -0.55 8.24 8.94 3h4fB1 VAL 156 HA 0.02 0.20 0.77 -0.75 4.13 4.37 3h4fB1 VAL 156 HB 0.24 -0.01 0.25 -0.04 2.12 2.56 3h4fB1 VAL 156 HG13 0.05 0.00 -0.46 -0.04 0.97 0.52 3h4fB1 VAL 156 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.74 3h4fB1 LEU 157 H -0.15 0.68 0.19 -0.55 8.37 8.54 3h4fB1 LEU 157 HA 0.01 0.04 0.52 -0.75 4.35 4.17 3h4fB1 LEU 157 HB2 -0.74 0.03 0.08 -0.04 1.64 0.96 3h4fB1 LEU 157 HB3 -0.09 0.19 0.07 -0.04 1.64 1.77 3h4fB1 LEU 157 HG -0.14 -0.06 -0.09 -0.04 1.64 1.31 3h4fB1 LEU 157 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.75 3h4fB1 LEU 157 HD23 -0.11 -0.03 -0.02 -0.04 0.89 0.69 3h4fB1 PRO 158 HA 0.08 0.05 0.68 -0.51 4.44 4.74 3h4fB1 PRO 158 HB2 0.04 0.16 -0.03 -0.04 2.28 2.41 3h4fB1 PRO 158 HB3 0.04 0.02 0.09 -0.04 2.02 2.14 3h4fB1 PRO 158 HG2 -0.11 0.12 -0.04 -0.04 2.03 1.95 3h4fB1 PRO 158 HG3 0.07 0.00 0.02 -0.04 2.03 2.08 3h4fB1 PRO 158 HD2 -0.18 0.04 -0.04 -0.04 3.68 3.46 3h4fB1 PRO 158 HD3 -0.21 0.12 0.15 -0.04 3.65 3.66 3h4fB1 ARG 159 H 0.07 0.18 0.18 -0.55 8.46 8.34 3h4fB1 ARG 159 HA 0.09 0.08 0.39 -0.75 4.34 4.14 3h4fB1 ARG 159 HB2 0.02 -0.02 0.09 -0.04 1.90 1.94 3h4fB1 ARG 159 HB3 -0.02 0.06 0.08 -0.04 1.80 1.88 3h4fB1 ARG 159 HG2 0.07 0.01 0.06 -0.04 1.67 1.76 3h4fB1 ARG 159 HG3 0.04 -0.06 0.11 -0.04 1.67 1.71 3h4fB1 ARG 159 HD2 0.01 0.16 -0.00 -0.04 3.22 3.34 3h4fB1 ARG 159 HD3 -0.00 -0.06 -0.00 -0.04 3.22 3.11 3h4fB1 GLU 160 H 0.05 0.03 -0.37 -0.55 8.60 7.77 3h4fB1 GLU 160 HA 0.04 0.11 0.59 -0.75 4.29 4.28 3h4fB1 GLU 160 HB2 0.10 -0.00 0.09 -0.04 2.09 2.24 3h4fB1 GLU 160 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 3h4fB1 GLU 160 HG2 0.14 0.35 -0.29 -0.04 2.34 2.50 3h4fB1 GLU 160 HG3 -0.13 -0.02 -0.08 -0.04 2.34 2.06 3h4fB1 GLY 161 H 0.10 0.55 -0.43 -0.55 8.43 8.09 3h4fB1 GLY 161 HA2 0.01 0.22 0.25 -0.51 4.01 3.97 3h4fB1 GLY 161 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.81 3h4fB1 LEU 162 H -0.15 0.09 0.13 -0.55 8.37 7.89 3h4fB1 LEU 162 HA -0.25 0.08 0.53 -0.75 4.35 3.95 3h4fB1 LEU 162 HB2 -0.14 0.27 0.19 -0.04 1.64 1.92 3h4fB1 LEU 162 HB3 -0.22 0.01 0.03 -0.04 1.64 1.41 3h4fB1 LEU 162 HG -0.27 -0.03 0.05 -0.04 1.64 1.34 3h4fB1 LEU 162 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3h4fB1 LEU 162 HD23 -1.55 0.01 -0.04 -0.04 0.89 -0.73 3h4fB1 HIS 163 H 0.05 0.29 0.20 -0.55 8.41 8.40 3h4fB1 HIS 163 HA -0.10 0.09 0.53 -0.75 4.63 4.39 3h4fB1 HIS 163 HB2 -0.01 0.01 -0.06 -0.04 3.26 3.16 3h4fB1 HIS 163 HB3 -0.03 -0.08 -0.20 -0.04 3.20 2.85 3h4fB1 HIS 163 HD2 -0.06 0.12 -0.57 -0.04 6.97 6.40 3h4fB1 HIS 163 HE1 -0.03 -0.06 -0.03 -0.04 7.75 7.58 3h4fB1 ASP 164 H -0.09 0.64 0.11 -0.55 8.40 8.51 3h4fB1 ASP 164 HA -0.09 0.19 0.74 -0.75 4.63 4.72 3h4fB1 ASP 164 HB2 -0.10 -0.05 0.18 -0.04 2.71 2.71 3h4fB1 ASP 164 HB3 -0.59 0.07 0.05 -0.04 2.70 2.19 3h4fB1 GLY 165 H 0.01 0.17 0.14 -0.55 8.43 8.20 3h4fB1 GLY 165 HA2 0.07 0.17 0.40 -0.51 4.01 4.14 3h4fB1 GLY 165 HA3 0.03 0.07 0.37 -0.51 4.01 3.96 3h4fB1 LYS 166 H 0.02 -0.03 -0.52 -0.55 8.42 7.34 3h4fB1 LYS 166 HA 0.02 0.28 0.86 -0.75 4.32 4.73 3h4fB1 LYS 166 HB2 0.01 -0.03 0.11 -0.04 1.87 1.93 3h4fB1 LYS 166 HB3 0.01 0.05 0.10 -0.04 1.79 1.92 3h4fB1 LYS 166 HG2 0.02 -0.16 -0.09 -0.04 1.46 1.19 3h4fB1 LYS 166 HG3 0.02 0.02 -0.02 -0.04 1.46 1.43 3h4fB1 LYS 166 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 3h4fB1 LYS 166 HD3 0.01 0.11 -0.31 -0.04 1.68 1.45 3h4fB1 LYS 166 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3h4fB1 LYS 166 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3h4fB1 GLY 167 H 0.04 0.38 -0.26 -0.55 8.43 8.04 3h4fB1 GLY 167 HA2 -0.01 0.08 0.22 -0.51 4.01 3.79 3h4fB1 GLY 167 HA3 0.01 0.09 0.23 -0.51 4.01 3.82 3h4fB1 LYS 168 H 0.04 -0.05 -0.52 -0.55 8.42 7.33 3h4fB1 LYS 168 HA 0.05 0.13 0.70 -0.75 4.32 4.44 3h4fB1 LYS 168 HB2 -0.02 -0.12 0.03 -0.04 1.87 1.72 3h4fB1 LYS 168 HB3 -0.05 0.10 -0.06 -0.04 1.79 1.74 3h4fB1 LYS 168 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 3h4fB1 LYS 168 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 3h4fB1 LYS 168 HD2 0.01 0.12 -0.10 -0.04 1.69 1.69 3h4fB1 LYS 168 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3h4fB1 LYS 168 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 3h4fB1 LYS 168 HE3 0.03 0.06 -0.39 -0.04 2.99 2.65 3h4fB1 ALA 169 H -0.06 0.11 0.17 -0.55 8.40 8.07 3h4fB1 ALA 169 HA -0.82 0.22 0.45 -0.75 4.34 3.44 3h4fB1 ALA 169 HB3 -0.24 0.00 0.06 -0.04 1.41 1.20 3h4fB1 LEU 170 H -0.38 0.74 0.01 -0.55 8.37 8.19 3h4fB1 LEU 170 HA -0.29 0.12 0.72 -0.75 4.35 4.15 3h4fB1 LEU 170 HB2 -0.34 -0.04 -0.20 -0.04 1.64 1.03 3h4fB1 LEU 170 HB3 -0.95 -0.03 -0.17 -0.04 1.64 0.45 3h4fB1 LEU 170 HG -0.50 0.03 -0.40 -0.04 1.64 0.73 3h4fB1 LEU 170 HD13 -0.90 0.00 -0.27 -0.04 0.93 -0.28 3h4fB1 LEU 170 HD23 -0.90 0.02 -0.09 -0.04 0.89 -0.12 3h4fB1 THR 171 H 0.01 0.21 -0.02 -0.55 8.28 7.94 3h4fB1 THR 171 HA -0.09 0.13 0.87 -0.75 4.39 4.54 3h4fB1 THR 171 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 3h4fB1 THR 171 HG23 -0.11 0.03 -0.10 -0.04 1.22 1.00 3h4fB1 TYR 172 H -0.19 0.14 0.06 -0.55 8.29 7.74 3h4fB1 TYR 172 HA -0.02 0.09 0.74 -0.75 4.56 4.62 3h4fB1 TYR 172 HB2 -0.07 0.14 0.05 -0.04 3.06 3.13 3h4fB1 TYR 172 HB3 -0.05 -0.05 -0.12 -0.04 2.98 2.72 3h4fB1 TYR 172 HD2 0.11 -0.01 -0.28 -0.04 7.15 6.94 3h4fB1 TYR 172 HE2 0.06 0.02 -0.11 -0.04 6.85 6.78 3h4fB1 ASP 173 H 0.06 0.45 0.39 -0.55 8.40 8.75 3h4fB1 ASP 173 HA 0.02 0.12 0.79 -0.75 4.63 4.81 3h4fB1 ASP 173 HB2 0.03 0.03 0.25 -0.04 2.71 2.98 3h4fB1 ASP 173 HB3 0.03 0.00 0.09 -0.04 2.70 2.78 3h4fB1 LYS 174 H 0.11 0.38 0.31 -0.55 8.42 8.67 3h4fB1 LYS 174 HA 0.09 0.15 0.49 -0.75 4.32 4.29 3h4fB1 LYS 174 HB2 -0.12 0.04 0.16 -0.04 1.87 1.92 3h4fB1 LYS 174 HB3 -0.00 0.05 -0.13 -0.04 1.79 1.67 3h4fB1 LYS 174 HG2 0.03 -0.10 -0.04 -0.04 1.46 1.31 3h4fB1 LYS 174 HG3 -0.18 0.03 -0.23 -0.04 1.46 1.04 3h4fB1 LYS 174 HD2 0.04 -0.10 -0.06 -0.04 1.69 1.54 3h4fB1 LYS 174 HD3 0.15 0.16 0.04 -0.04 1.68 1.99 3h4fB1 LYS 174 HE2 -0.24 0.02 0.00 -0.04 2.99 2.73 3h4fB1 LYS 174 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3h4fB1 ILE 175 H -0.11 0.30 0.21 -0.55 8.25 8.10 3h4fB1 ILE 175 HA -0.20 0.25 1.02 -0.75 4.18 4.50 3h4fB1 ILE 175 HB -0.61 -0.06 -0.10 -0.04 1.89 1.07 3h4fB1 ILE 175 HG12 -0.07 0.06 -0.18 -0.04 1.49 1.26 3h4fB1 ILE 175 HG13 -0.24 0.03 0.05 -0.04 1.21 1.01 3h4fB1 ILE 175 HG23 0.13 0.00 -0.05 -0.04 0.93 0.97 3h4fB1 ILE 175 HD13 -0.17 -0.02 -0.14 -0.04 0.88 0.51 3h4fB1 TYR 176 H 0.04 0.57 0.41 -0.55 8.29 8.76 3h4fB1 TYR 176 HA -0.05 0.39 0.80 -0.75 4.56 4.95 3h4fB1 TYR 176 HB2 -0.05 -0.09 0.06 -0.04 3.06 2.93 3h4fB1 TYR 176 HB3 -0.18 0.02 -0.02 -0.04 2.98 2.76 3h4fB1 TYR 176 HD2 -0.13 0.03 -0.11 -0.04 7.15 6.89 3h4fB1 TYR 176 HE2 -0.16 0.07 -0.02 -0.04 6.85 6.71 3h4fB1 TYR 177 H 0.13 0.72 0.26 -0.55 8.29 8.85 3h4fB1 TYR 177 HA -0.03 0.25 1.01 -0.75 4.56 5.04 3h4fB1 TYR 177 HB2 -0.02 -0.04 -0.11 -0.04 3.06 2.85 3h4fB1 TYR 177 HB3 -0.02 0.09 0.06 -0.04 2.98 3.07 3h4fB1 TYR 177 HD2 -0.02 0.08 -0.16 -0.04 7.15 7.01 3h4fB1 TYR 177 HE2 -0.06 0.18 -0.21 -0.04 6.85 6.72 3h4fB1 VAL 178 H -0.09 0.84 0.26 -0.55 8.24 8.70 3h4fB1 VAL 178 HA -0.46 0.15 0.90 -0.75 4.13 3.96 3h4fB1 VAL 178 HB -0.46 -0.02 0.09 -0.04 2.12 1.69 3h4fB1 VAL 178 HG13 -0.90 -0.01 -0.20 -0.04 0.97 -0.19 3h4fB1 VAL 178 HG23 -0.39 0.01 -0.16 -0.04 0.95 0.36 3h4fB1 GLY 179 H -0.66 0.26 0.13 -0.55 8.43 7.61 3h4fB1 GLY 179 HA2 -0.28 0.07 0.86 -0.51 4.01 4.16 3h4fB1 GLY 179 HA3 -0.39 0.08 0.35 -0.51 4.01 3.53 3h4fB1 GLU 180 H -0.07 0.68 0.32 -0.55 8.60 8.99 3h4fB1 GLU 180 HA 0.15 0.29 0.93 -0.75 4.29 4.90 3h4fB1 GLU 180 HB2 0.37 -0.06 -0.10 -0.04 2.09 2.27 3h4fB1 GLU 180 HB3 0.19 0.08 0.10 -0.04 1.99 2.33 3h4fB1 GLU 180 HG2 0.02 -0.03 -0.37 -0.04 2.34 1.92 3h4fB1 GLU 180 HG3 0.04 0.02 -0.23 -0.04 2.34 2.13 3h4fB1 GLN 181 H -0.12 0.72 0.28 -0.55 8.47 8.80 3h4fB1 GLN 181 HA -0.23 0.10 0.98 -0.75 4.36 4.45 3h4fB1 GLN 181 HB2 -0.29 0.00 -0.20 -0.04 2.15 1.62 3h4fB1 GLN 181 HB3 -0.45 -0.03 -0.04 -0.04 2.02 1.45 3h4fB1 GLN 181 HG2 -1.41 0.01 -0.20 -0.04 2.40 0.76 3h4fB1 GLN 181 HG3 -1.33 0.06 -0.53 -0.04 2.39 0.54 3h4fB1 GLN 181 HE21 -0.17 -0.02 0.02 -0.04 6.97 6.76 3h4fB1 GLN 181 HE22 -0.37 0.55 0.11 -0.04 7.69 7.93 3h4fB1 ASP 182 H -0.20 0.12 0.13 -0.55 8.40 7.90 3h4fB1 ASP 182 HA -0.25 0.27 1.01 -0.75 4.63 4.91 3h4fB1 ASP 182 HB2 -0.31 0.06 -0.00 -0.04 2.71 2.41 3h4fB1 ASP 182 HB3 -0.11 -0.00 0.06 -0.04 2.70 2.60 3h4fB1 PHE 183 H -0.15 0.71 0.30 -0.55 8.34 8.64 3h4fB1 PHE 183 HA -0.06 0.32 0.94 -0.75 4.62 5.06 3h4fB1 PHE 183 HB2 -0.12 -0.03 0.02 -0.04 3.15 2.98 3h4fB1 PHE 183 HB3 -0.14 -0.05 -0.10 -0.04 3.06 2.74 3h4fB1 PHE 183 HD2 -0.10 0.04 -0.06 -0.04 7.28 7.12 3h4fB1 PHE 183 HE2 -0.10 0.03 -0.25 -0.04 7.38 7.02 3h4fB1 PHE 183 HZ -0.09 0.02 -0.17 -0.04 7.32 7.04 3h4fB1 TYR 184 H 0.34 0.29 0.02 -0.55 8.29 8.39 3h4fB1 TYR 184 HA 0.13 0.03 0.84 -0.75 4.56 4.80 3h4fB1 TYR 184 HB2 0.11 0.01 0.10 -0.04 3.06 3.23 3h4fB1 TYR 184 HB3 0.09 0.01 -0.13 -0.04 2.98 2.90 3h4fB1 TYR 184 HD2 0.07 0.12 -0.29 -0.04 7.15 7.00 3h4fB1 TYR 184 HE2 0.01 -0.00 -0.34 -0.04 6.85 6.47 3h4fB1 VAL 185 H 0.18 0.13 0.04 -0.55 8.24 8.04 3h4fB1 VAL 185 HA 0.14 0.22 0.70 -0.75 4.13 4.43 3h4fB1 VAL 185 HB -0.06 -0.03 0.05 -0.04 2.12 2.04 3h4fB1 VAL 185 HG13 0.05 0.04 -0.03 -0.04 0.97 1.00 3h4fB1 VAL 185 HG23 -0.23 -0.02 -0.19 -0.04 0.95 0.47 3h4fB1 PRO 186 HA 0.17 0.05 0.44 -0.51 4.44 4.59 3h4fB1 PRO 186 HB2 0.34 -0.05 0.01 -0.04 2.28 2.54 3h4fB1 PRO 186 HB3 0.20 0.02 0.04 -0.04 2.02 2.24 3h4fB1 PRO 186 HG2 0.16 0.01 0.03 -0.04 2.03 2.20 3h4fB1 PRO 186 HG3 0.12 0.04 -0.32 -0.04 2.03 1.83 3h4fB1 PRO 186 HD2 0.23 0.11 0.24 -0.04 3.68 4.22 3h4fB1 PRO 186 HD3 0.16 0.36 0.32 -0.04 3.65 4.46 3h4fB1 ARG 187 H 0.10 0.17 0.19 -0.55 8.46 8.37 3h4fB1 ARG 187 HA 0.04 0.19 0.70 -0.75 4.34 4.52 3h4fB1 ARG 187 HB2 0.01 -0.02 0.03 -0.04 1.90 1.87 3h4fB1 ARG 187 HB3 -0.07 -0.01 -0.14 -0.04 1.80 1.54 3h4fB1 ARG 187 HG2 -0.43 0.00 -0.49 -0.04 1.67 0.71 3h4fB1 ARG 187 HG3 -0.02 0.10 -0.33 -0.04 1.67 1.38 3h4fB1 ARG 187 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 3h4fB1 ARG 187 HD3 -0.12 -0.03 -0.05 -0.04 3.22 2.98 3h4fB1 ASP 188 H -0.03 0.79 0.21 -0.55 8.40 8.82 3h4fB1 ASP 188 HA 0.00 0.21 0.78 -0.75 4.63 4.87 3h4fB1 ASP 188 HB2 -0.02 -0.16 0.23 -0.04 2.71 2.73 3h4fB1 ASP 188 HB3 -0.02 0.09 0.08 -0.04 2.70 2.81 3h4fB1 GLU 189 H -0.01 0.16 0.17 -0.55 8.60 8.37 3h4fB1 GLU 189 HA -0.01 0.20 0.40 -0.75 4.29 4.12 3h4fB1 GLU 189 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 3h4fB1 GLU 189 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 3h4fB1 GLU 189 HG2 -0.00 -0.09 0.12 -0.04 2.34 2.33 3h4fB1 GLU 189 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 3h4fB1 ASN 190 H -0.03 -0.01 -0.19 -0.55 8.53 7.76 3h4fB1 ASN 190 HA -0.03 0.21 0.74 -0.75 4.76 4.93 3h4fB1 ASN 190 HB2 -0.04 -0.07 -0.00 -0.04 2.88 2.73 3h4fB1 ASN 190 HB3 -0.03 0.07 0.09 -0.04 2.79 2.87 3h4fB1 ASN 190 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.99 3h4fB1 ASN 190 HD22 -0.02 0.00 0.00 -0.04 7.74 7.68 3h4fB1 GLY 191 H -0.05 0.35 -0.49 -0.55 8.43 7.70 3h4fB1 GLY 191 HA2 -0.09 0.10 0.22 -0.51 4.01 3.73 3h4fB1 GLY 191 HA3 -0.09 0.12 0.51 -0.51 4.01 4.04 3h4fB1 LYS 192 H -0.09 -0.11 -0.16 -0.55 8.42 7.51 3h4fB1 LYS 192 HA -0.24 0.21 0.81 -0.75 4.32 4.34 3h4fB1 LYS 192 HB2 -0.07 0.08 -0.08 -0.04 1.87 1.76 3h4fB1 LYS 192 HB3 -0.05 -0.15 -0.01 -0.04 1.79 1.54 3h4fB1 LYS 192 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 3h4fB1 LYS 192 HG3 -0.01 0.14 -0.27 -0.04 1.46 1.27 3h4fB1 LYS 192 HD2 0.02 -0.26 0.13 -0.04 1.69 1.54 3h4fB1 LYS 192 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 3h4fB1 LYS 192 HE2 0.05 0.19 -0.02 -0.04 2.99 3.17 3h4fB1 LYS 192 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.94 3h4fB1 TYR 193 H -0.15 0.12 0.14 -0.55 8.29 7.85 3h4fB1 TYR 193 HA 0.04 0.29 0.56 -0.75 4.56 4.70 3h4fB1 TYR 193 HB2 0.02 -0.10 0.07 -0.04 3.06 3.01 3h4fB1 TYR 193 HB3 0.04 0.12 0.01 -0.04 2.98 3.11 3h4fB1 TYR 193 HD2 0.08 0.08 -0.07 -0.04 7.15 7.19 3h4fB1 TYR 193 HE2 0.07 0.01 0.00 -0.04 6.85 6.90 3h4fB1 LYS 194 H 0.19 0.54 0.19 -0.55 8.42 8.79 3h4fB1 LYS 194 HA -0.05 0.06 0.65 -0.75 4.32 4.23 3h4fB1 LYS 194 HB2 0.06 0.00 -0.04 -0.04 1.87 1.85 3h4fB1 LYS 194 HB3 -0.35 0.04 -0.01 -0.04 1.79 1.44 3h4fB1 LYS 194 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.20 3h4fB1 LYS 194 HG3 0.05 0.00 -0.33 -0.04 1.46 1.14 3h4fB1 LYS 194 HD2 0.05 0.07 -0.36 -0.04 1.69 1.41 3h4fB1 LYS 194 HD3 0.15 -0.02 -0.19 -0.04 1.68 1.57 3h4fB1 LYS 194 HE2 -0.15 0.05 -0.06 -0.04 2.99 2.79 3h4fB1 LYS 194 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.82 3h4fB1 LYS 195 H -0.16 0.12 0.18 -0.55 8.42 8.01 3h4fB1 LYS 195 HA 0.05 0.22 0.82 -0.75 4.32 4.65 3h4fB1 LYS 195 HB2 -0.06 -0.05 0.04 -0.04 1.87 1.77 3h4fB1 LYS 195 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 3h4fB1 LYS 195 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 3h4fB1 LYS 195 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.22 3h4fB1 LYS 195 HD2 -0.01 0.05 -0.04 -0.04 1.69 1.65 3h4fB1 LYS 195 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 3h4fB1 LYS 195 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3h4fB1 LYS 195 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 3h4fB1 TYR 196 H 0.28 0.28 0.10 -0.55 8.29 8.40 3h4fB1 TYR 196 HA 0.08 0.15 0.84 -0.75 4.56 4.87 3h4fB1 TYR 196 HB2 0.16 0.06 -0.10 -0.04 3.06 3.13 3h4fB1 TYR 196 HB3 0.05 -0.12 -0.02 -0.04 2.98 2.84 3h4fB1 TYR 196 HD2 0.08 -0.01 -0.22 -0.04 7.15 6.96 3h4fB1 TYR 196 HE2 0.07 0.06 -0.08 -0.04 6.85 6.85 3h4fB1 GLU 197 H 0.17 0.08 0.13 -0.55 8.60 8.43 3h4fB1 GLU 197 HA 0.15 0.16 0.49 -0.75 4.29 4.34 3h4fB1 GLU 197 HB2 0.07 -0.07 0.15 -0.04 2.09 2.21 3h4fB1 GLU 197 HB3 0.07 0.04 0.03 -0.04 1.99 2.09 3h4fB1 GLU 197 HG2 0.05 0.05 -0.01 -0.04 2.34 2.40 3h4fB1 GLU 197 HG3 0.06 -0.04 -0.03 -0.04 2.34 2.29 3h4fB1 ALA 198 H 0.02 0.01 0.08 -0.55 8.40 7.96 3h4fB1 ALA 198 HA -0.10 0.34 0.84 -0.75 4.34 4.68 3h4fB1 ALA 198 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 3h4fB1 PRO 199 HA -0.22 0.12 0.45 -0.51 4.44 4.28 3h4fB1 PRO 199 HB2 0.13 -0.03 0.04 -0.04 2.28 2.39 3h4fB1 PRO 199 HB3 -0.01 0.15 0.03 -0.04 2.02 2.14 3h4fB1 PRO 199 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 3h4fB1 PRO 199 HG3 0.02 0.13 0.00 -0.04 2.03 2.15 3h4fB1 PRO 199 HD2 -0.03 0.08 0.20 -0.04 3.68 3.89 3h4fB1 PRO 199 HD3 -0.07 0.24 0.16 -0.04 3.65 3.94 3h4fB1 GLY 200 H 0.06 0.15 -0.12 -0.55 8.43 7.97 3h4fB1 GLY 200 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 3h4fB1 GLY 200 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 3h4fB1 ASP 201 H -0.02 0.13 -0.31 -0.55 8.40 7.65 3h4fB1 ASP 201 HA 0.01 0.06 0.34 -0.75 4.63 4.29 3h4fB1 ASP 201 HB2 0.11 0.11 0.08 -0.04 2.71 2.97 3h4fB1 ASP 201 HB3 0.20 0.04 0.07 -0.04 2.70 2.97 3h4fB1 ALA 202 H -0.14 0.36 -0.43 -0.55 8.40 7.65 3h4fB1 ALA 202 HA -1.21 0.06 0.49 -0.75 4.34 2.93 3h4fB1 ALA 202 HB3 -0.36 0.06 0.07 -0.04 1.41 1.14 3h4fB1 TYR 203 H -0.09 0.51 -0.25 -0.55 8.29 7.91 3h4fB1 TYR 203 HA -0.57 0.04 0.20 -0.75 4.56 3.48 3h4fB1 TYR 203 HB2 -0.89 0.03 0.16 -0.04 3.06 2.32 3h4fB1 TYR 203 HB3 -0.41 0.03 0.17 -0.04 2.98 2.72 3h4fB1 TYR 203 HD2 -1.75 0.00 -0.05 -0.04 7.15 5.31 3h4fB1 TYR 203 HE2 -0.34 -0.01 -0.02 -0.04 6.85 6.44 3h4fB1 GLU 204 H -0.08 0.20 -0.07 -0.55 8.60 8.10 3h4fB1 GLU 204 HA -0.26 0.06 0.34 -0.75 4.29 3.67 3h4fB1 GLU 204 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 3h4fB1 GLU 204 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 3h4fB1 GLU 204 HG2 0.02 0.00 0.08 -0.04 2.34 2.40 3h4fB1 GLU 204 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 3h4fB1 ASP 205 H -0.07 0.17 -0.07 -0.55 8.40 7.89 3h4fB1 ASP 205 HA 0.00 0.04 0.48 -0.75 4.63 4.40 3h4fB1 ASP 205 HB2 0.04 0.13 0.12 -0.04 2.71 2.95 3h4fB1 ASP 205 HB3 0.12 -0.02 0.06 -0.04 2.70 2.82 3h4fB1 THR 206 H -0.12 0.46 -0.23 -0.55 8.28 7.83 3h4fB1 THR 206 HA 0.07 0.08 0.40 -0.75 4.39 4.18 3h4fB1 THR 206 HB -0.00 0.05 0.10 -0.04 4.32 4.42 3h4fB1 THR 206 HG23 0.26 0.06 -0.02 -0.04 1.22 1.48 3h4fB1 VAL 207 H -0.35 0.63 0.05 -0.55 8.24 8.01 3h4fB1 VAL 207 HA -0.19 -0.02 0.39 -0.75 4.13 3.56 3h4fB1 VAL 207 HB -0.44 0.09 0.16 -0.04 2.12 1.89 3h4fB1 VAL 207 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 3h4fB1 VAL 207 HG23 -0.84 0.01 0.04 -0.04 0.95 0.12 3h4fB1 LYS 208 H -0.11 0.43 -0.23 -0.55 8.42 7.96 3h4fB1 LYS 208 HA -0.05 -0.01 0.47 -0.75 4.32 3.98 3h4fB1 LYS 208 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.91 3h4fB1 LYS 208 HB3 -0.01 0.19 0.14 -0.04 1.79 2.07 3h4fB1 LYS 208 HG2 0.01 0.02 -0.20 -0.04 1.46 1.25 3h4fB1 LYS 208 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3h4fB1 LYS 208 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 3h4fB1 LYS 208 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3h4fB1 LYS 208 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3h4fB1 LYS 208 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 3h4fB1 VAL 209 H 0.02 0.39 -0.19 -0.55 8.24 7.91 3h4fB1 VAL 209 HA 0.08 0.02 0.39 -0.75 4.13 3.86 3h4fB1 VAL 209 HB 0.17 0.14 -0.01 -0.04 2.12 2.38 3h4fB1 VAL 209 HG13 0.26 -0.03 -0.17 -0.04 0.97 0.98 3h4fB1 VAL 209 HG23 0.11 0.05 -0.13 -0.04 0.95 0.94 3h4fB1 MET 210 H -0.05 0.72 -0.01 -0.55 8.47 8.58 3h4fB1 MET 210 HA -0.71 -0.02 0.35 -0.75 4.52 3.39 3h4fB1 MET 210 HB2 -0.17 0.12 0.15 -0.04 2.15 2.21 3h4fB1 MET 210 HB3 -0.31 -0.07 -0.03 -0.04 2.03 1.58 3h4fB1 MET 210 HG2 -0.55 -0.04 -0.06 -0.04 2.63 1.94 3h4fB1 MET 210 HG3 -0.09 0.19 -0.04 -0.04 2.56 2.58 3h4fB1 MET 210 HE3 0.00 -0.02 -0.19 -0.04 2.10 1.85 3h4fB1 ARG 211 H -0.07 0.53 -0.32 -0.55 8.46 8.05 3h4fB1 ARG 211 HA -0.06 0.01 0.32 -0.75 4.34 3.86 3h4fB1 ARG 211 HB2 -0.03 0.15 0.10 -0.04 1.90 2.08 3h4fB1 ARG 211 HB3 -0.02 -0.07 0.05 -0.04 1.80 1.72 3h4fB1 ARG 211 HG2 -0.05 -0.07 0.00 -0.04 1.67 1.52 3h4fB1 ARG 211 HG3 -0.07 0.23 0.03 -0.04 1.67 1.81 3h4fB1 ARG 211 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 3h4fB1 ARG 211 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3h4fB1 THR 212 H 0.01 0.40 -0.34 -0.55 8.28 7.80 3h4fB1 THR 212 HA 0.02 0.03 0.58 -0.75 4.39 4.27 3h4fB1 THR 212 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 3h4fB1 THR 212 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 3h4fB1 LEU 213 H 0.02 0.47 -0.39 -0.55 8.37 7.93 3h4fB1 LEU 213 HA 0.08 0.06 0.24 -0.75 4.35 3.98 3h4fB1 LEU 213 HB2 0.05 0.14 0.05 -0.04 1.64 1.84 3h4fB1 LEU 213 HB3 0.06 -0.10 0.18 -0.04 1.64 1.75 3h4fB1 LEU 213 HG 0.01 0.15 -0.27 -0.04 1.64 1.49 3h4fB1 LEU 213 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 3h4fB1 LEU 213 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 3h4fB1 THR 214 H 0.20 0.16 -0.44 -0.55 8.28 7.66 3h4fB1 THR 214 HA 0.09 0.16 0.79 -0.75 4.39 4.68 3h4fB1 THR 214 HB 0.09 -0.05 0.02 -0.04 4.32 4.33 3h4fB1 THR 214 HG23 0.03 0.01 -0.12 -0.04 1.22 1.09 3h4fB1 PRO 215 HA -0.61 0.05 0.49 -0.51 4.44 3.86 3h4fB1 PRO 215 HB2 -0.26 0.07 -0.07 -0.04 2.28 1.98 3h4fB1 PRO 215 HB3 -0.78 -0.04 0.03 -0.04 2.02 1.19 3h4fB1 PRO 215 HG2 -0.12 -0.02 -0.01 -0.04 2.03 1.84 3h4fB1 PRO 215 HG3 -0.14 -0.01 -0.01 -0.04 2.03 1.83 3h4fB1 PRO 215 HD2 -0.00 0.06 0.17 -0.04 3.68 3.86 3h4fB1 PRO 215 HD3 0.11 0.23 -0.07 -0.04 3.65 3.87 3h4fB1 THR 216 H -0.08 0.30 0.43 -0.55 8.28 8.38 3h4fB1 THR 216 HA 0.00 0.13 0.66 -0.75 4.39 4.43 3h4fB1 THR 216 HB 0.20 0.01 0.09 -0.04 4.32 4.57 3h4fB1 THR 216 HG23 0.23 0.09 0.09 -0.04 1.22 1.58 3h4fB1 HIS 217 H 0.01 0.33 0.14 -0.55 8.41 8.34 3h4fB1 HIS 217 HA -0.07 0.30 0.84 -0.75 4.63 4.94 3h4fB1 HIS 217 HB2 0.07 -0.13 0.01 -0.04 3.26 3.17 3h4fB1 HIS 217 HB3 -0.00 0.07 -0.02 -0.04 3.20 3.20 3h4fB1 HIS 217 HD2 -0.10 0.04 -0.02 -0.04 6.97 6.84 3h4fB1 HIS 217 HE1 -1.36 -0.02 -0.09 -0.04 7.75 6.24 3h4fB1 VAL 218 H -0.08 0.73 0.06 -0.55 8.24 8.40 3h4fB1 VAL 218 HA -0.15 0.30 0.86 -0.75 4.13 4.38 3h4fB1 VAL 218 HB -0.18 -0.04 0.02 -0.04 2.12 1.88 3h4fB1 VAL 218 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.58 3h4fB1 VAL 218 HG23 -0.12 -0.01 -0.21 -0.04 0.95 0.57 3h4fB1 VAL 219 H -0.18 0.56 0.19 -0.55 8.24 8.26 3h4fB1 VAL 219 HA -0.36 0.25 0.72 -0.75 4.13 3.99 3h4fB1 VAL 219 HB -0.06 0.14 -0.39 -0.04 2.12 1.77 3h4fB1 VAL 219 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.66 3h4fB1 VAL 219 HG23 0.07 0.03 -0.37 -0.04 0.95 0.63 3h4fB1 PHE 220 H -0.26 0.27 0.15 -0.55 8.34 7.94 3h4fB1 PHE 220 HA -0.16 0.33 0.95 -0.75 4.62 4.99 3h4fB1 PHE 220 HB2 -0.11 -0.00 0.05 -0.04 3.15 3.05 3h4fB1 PHE 220 HB3 -0.16 0.02 -0.01 -0.04 3.06 2.87 3h4fB1 PHE 220 HD2 -0.10 0.08 -0.27 -0.04 7.28 6.95 3h4fB1 PHE 220 HE2 -0.00 0.11 -0.23 -0.04 7.38 7.21 3h4fB1 PHE 220 HZ -0.09 -0.13 -0.29 -0.04 7.32 6.76 3h4fB1 ASN 221 H -0.05 0.41 0.27 -0.55 8.53 8.61 3h4fB1 ASN 221 HA -0.08 0.16 0.54 -0.75 4.76 4.62 3h4fB1 ASN 221 HB2 -0.09 -0.14 -0.16 -0.04 2.88 2.45 3h4fB1 ASN 221 HB3 -0.04 0.03 0.14 -0.04 2.79 2.88 3h4fB1 ASN 221 HD21 -0.03 0.36 -0.03 -0.04 7.03 7.29 3h4fB1 ASN 221 HD22 -0.05 -0.05 0.03 -0.04 7.74 7.64 3h4fB1 GLY 222 H -0.00 -0.01 -0.41 -0.55 8.43 7.47 3h4fB1 GLY 222 HA2 0.13 -0.09 0.18 -0.51 4.01 3.72 3h4fB1 GLY 222 HA3 0.04 0.15 0.33 -0.51 4.01 4.03 3h4fB1 ALA 223 H 0.01 0.39 -0.35 -0.55 8.40 7.90 3h4fB1 ALA 223 HA -0.00 0.07 0.72 -0.75 4.34 4.38 3h4fB1 ALA 223 HB3 -0.04 0.04 -0.13 -0.04 1.41 1.25 3h4fB1 VAL 224 H -0.01 0.66 0.31 -0.55 8.24 8.65 3h4fB1 VAL 224 HA -0.08 0.10 0.71 -0.75 4.13 4.11 3h4fB1 VAL 224 HB -0.01 -0.16 0.24 -0.04 2.12 2.15 3h4fB1 VAL 224 HG13 -0.03 -0.01 0.00 -0.04 0.97 0.90 3h4fB1 VAL 224 HG23 0.05 0.07 0.16 -0.04 0.95 1.18 3h4fB1 GLY 225 H -0.09 0.26 0.35 -0.55 8.43 8.40 3h4fB1 GLY 225 HA2 -0.10 0.06 0.36 -0.51 4.01 3.82 3h4fB1 GLY 225 HA3 -0.05 -0.01 0.25 -0.51 4.01 3.69 3h4fB1 ALA 226 H -0.04 0.49 -0.38 -0.55 8.40 7.92 3h4fB1 ALA 226 HA -0.03 0.01 0.34 -0.75 4.34 3.91 3h4fB1 ALA 226 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 3h4fB1 LEU 227 H -0.05 0.06 -0.29 -0.55 8.37 7.54 3h4fB1 LEU 227 HA -0.12 0.40 0.80 -0.75 4.35 4.67 3h4fB1 LEU 227 HB2 -0.06 -0.11 0.18 -0.04 1.64 1.60 3h4fB1 LEU 227 HB3 -0.23 -0.01 0.24 -0.04 1.64 1.60 3h4fB1 LEU 227 HG -0.07 0.01 -0.20 -0.04 1.64 1.34 3h4fB1 LEU 227 HD13 -0.22 -0.03 -0.03 -0.04 0.93 0.60 3h4fB1 LEU 227 HD23 -0.20 0.07 -0.04 -0.04 0.89 0.67 3h4fB1 THR 228 H -0.08 0.49 -0.45 -0.55 8.28 7.69 3h4fB1 THR 228 HA -0.07 0.09 0.74 -0.75 4.39 4.40 3h4fB1 THR 228 HB -0.04 -0.14 0.13 -0.04 4.32 4.23 3h4fB1 THR 228 HG23 -0.51 -0.04 -0.19 -0.04 1.22 0.44 3h4fB1 GLY 229 H 0.12 0.12 0.13 -0.55 8.43 8.25 3h4fB1 GLY 229 HA2 0.06 0.04 0.35 -0.51 4.01 3.94 3h4fB1 GLY 229 HA3 0.03 0.07 0.50 -0.51 4.01 4.10 3h4fB1 ASP 230 H 0.02 0.15 0.21 -0.55 8.40 8.24 3h4fB1 ASP 230 HA 0.03 0.13 0.59 -0.75 4.63 4.63 3h4fB1 ASP 230 HB2 0.03 0.03 0.17 -0.04 2.71 2.91 3h4fB1 ASP 230 HB3 0.03 -0.05 0.11 -0.04 2.70 2.74 3h4fB1 LYS 231 H 0.00 0.32 -0.29 -0.55 8.42 7.89 3h4fB1 LYS 231 HA 0.03 0.18 0.82 -0.75 4.32 4.59 3h4fB1 LYS 231 HB2 -0.03 0.18 0.18 -0.04 1.87 2.17 3h4fB1 LYS 231 HB3 -0.03 0.00 0.25 -0.04 1.79 1.98 3h4fB1 LYS 231 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 3h4fB1 LYS 231 HG3 0.03 -0.19 -0.19 -0.04 1.46 1.07 3h4fB1 LYS 231 HD2 -0.00 -0.01 0.09 -0.04 1.69 1.72 3h4fB1 LYS 231 HD3 0.00 0.15 0.14 -0.04 1.68 1.92 3h4fB1 LYS 231 HE2 0.03 -0.00 0.03 -0.04 2.99 3.01 3h4fB1 LYS 231 HE3 0.02 -0.10 0.01 -0.04 2.99 2.88 3h4fB1 ALA 232 H -0.01 0.23 -0.69 -0.55 8.40 7.39 3h4fB1 ALA 232 HA -0.13 0.19 0.26 -0.75 4.34 3.91 3h4fB1 ALA 232 HB3 0.03 -0.07 -0.08 -0.04 1.41 1.25 3h4fB1 MET 233 H -0.47 0.40 0.32 -0.55 8.47 8.18 3h4fB1 MET 233 HA -0.51 0.12 0.61 -0.75 4.52 3.99 3h4fB1 MET 233 HB2 -1.78 0.01 0.14 -0.04 2.15 0.48 3h4fB1 MET 233 HB3 -1.62 -0.05 0.08 -0.04 2.03 0.40 3h4fB1 MET 233 HG2 -1.58 0.03 0.04 -0.04 2.63 1.08 3h4fB1 MET 233 HG3 -0.81 0.08 0.10 -0.04 2.56 1.90 3h4fB1 MET 233 HE3 -0.64 -0.00 -0.06 -0.04 2.10 1.35 3h4fB1 THR 234 H 0.09 0.21 0.17 -0.55 8.28 8.21 3h4fB1 THR 234 HA 0.04 0.25 1.09 -0.75 4.39 5.02 3h4fB1 THR 234 HB 0.06 0.01 0.06 -0.04 4.32 4.40 3h4fB1 THR 234 HG23 0.04 0.03 -0.21 -0.04 1.22 1.04 3h4fB1 ALA 235 H -0.03 0.69 0.39 -0.55 8.40 8.91 3h4fB1 ALA 235 HA -0.01 0.10 0.48 -0.75 4.34 4.15 3h4fB1 ALA 235 HB3 -0.55 0.01 -0.09 -0.04 1.41 0.74 3h4fB1 ALA 236 H -0.08 0.22 0.18 -0.55 8.40 8.18 3h4fB1 ALA 236 HA -0.03 0.13 0.85 -0.75 4.34 4.54 3h4fB1 ALA 236 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 3h4fB1 VAL 237 H 0.04 0.57 0.18 -0.55 8.24 8.48 3h4fB1 VAL 237 HA 0.09 0.02 0.24 -0.75 4.13 3.73 3h4fB1 VAL 237 HB 0.04 -0.11 0.13 -0.04 2.12 2.14 3h4fB1 VAL 237 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 3h4fB1 VAL 237 HG23 0.09 0.07 -0.34 -0.04 0.95 0.73 3h4fB1 GLY 238 H 0.03 0.89 0.28 -0.55 8.43 9.09 3h4fB1 GLY 238 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.84 3h4fB1 GLY 238 HA3 0.01 0.07 0.51 -0.51 4.01 4.09 3h4fB1 GLU 239 H 0.05 0.46 -0.33 -0.55 8.60 8.24 3h4fB1 GLU 239 HA 0.02 0.07 0.52 -0.75 4.29 4.14 3h4fB1 GLU 239 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 3h4fB1 GLU 239 HB3 0.06 -0.05 0.15 -0.04 1.99 2.11 3h4fB1 GLU 239 HG2 0.05 0.04 -0.13 -0.04 2.34 2.26 3h4fB1 GLU 239 HG3 0.03 -0.00 0.08 -0.04 2.34 2.40 3h4fB1 LYS 240 H 0.00 0.13 0.28 -0.55 8.42 8.28 3h4fB1 LYS 240 HA -0.19 0.26 0.92 -0.75 4.32 4.55 3h4fB1 LYS 240 HB2 -0.02 -0.11 0.31 -0.04 1.87 2.01 3h4fB1 LYS 240 HB3 -0.42 0.00 -0.00 -0.04 1.79 1.33 3h4fB1 LYS 240 HG2 0.04 -0.03 -0.08 -0.04 1.46 1.35 3h4fB1 LYS 240 HG3 0.02 0.09 0.01 -0.04 1.46 1.54 3h4fB1 LYS 240 HD2 0.38 -0.00 -0.01 -0.04 1.69 2.02 3h4fB1 LYS 240 HD3 0.15 -0.03 -0.00 -0.04 1.68 1.76 3h4fB1 LYS 240 HE2 0.05 -0.01 0.06 -0.04 2.99 3.05 3h4fB1 LYS 240 HE3 0.08 0.00 0.09 -0.04 2.99 3.13 3h4fB1 VAL 241 H -0.25 0.74 0.40 -0.55 8.24 8.58 3h4fB1 VAL 241 HA -0.03 0.29 1.05 -0.75 4.13 4.69 3h4fB1 VAL 241 HB 0.17 -0.03 0.08 -0.04 2.12 2.30 3h4fB1 VAL 241 HG13 0.30 0.00 -0.27 -0.04 0.97 0.96 3h4fB1 VAL 241 HG23 0.27 0.01 -0.23 -0.04 0.95 0.95 3h4fB1 LEU 242 H -0.19 0.58 0.40 -0.55 8.37 8.61 3h4fB1 LEU 242 HA 0.01 0.30 1.09 -0.75 4.35 4.99 3h4fB1 LEU 242 HB2 -0.20 -0.06 0.04 -0.04 1.64 1.38 3h4fB1 LEU 242 HB3 -0.59 -0.01 0.17 -0.04 1.64 1.17 3h4fB1 LEU 242 HG 0.03 0.01 -0.31 -0.04 1.64 1.33 3h4fB1 LEU 242 HD13 0.39 0.01 -0.28 -0.04 0.93 1.01 3h4fB1 LEU 242 HD23 -0.19 -0.00 -0.12 -0.04 0.89 0.53 3h4fB1 ILE 243 H 0.11 0.79 0.29 -0.55 8.25 8.90 3h4fB1 ILE 243 HA 0.11 0.25 1.03 -0.75 4.18 4.81 3h4fB1 ILE 243 HB 0.19 -0.08 0.12 -0.04 1.89 2.07 3h4fB1 ILE 243 HG12 0.22 0.05 -0.17 -0.04 1.49 1.54 3h4fB1 ILE 243 HG13 0.12 -0.01 -0.29 -0.04 1.21 0.99 3h4fB1 ILE 243 HG23 -0.17 -0.00 -0.24 -0.04 0.93 0.47 3h4fB1 ILE 243 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.57 3h4fB1 VAL 244 H 0.11 0.71 0.29 -0.55 8.24 8.80 3h4fB1 VAL 244 HA 0.18 0.15 0.92 -0.75 4.13 4.63 3h4fB1 VAL 244 HB 0.15 0.00 0.12 -0.04 2.12 2.35 3h4fB1 VAL 244 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 3h4fB1 VAL 244 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 3h4fB1 HIS 245 H 0.29 0.76 0.33 -0.55 8.41 9.24 3h4fB1 HIS 245 HA 0.10 0.37 0.95 -0.75 4.63 5.30 3h4fB1 HIS 245 HB2 0.26 -0.04 -0.23 -0.04 3.26 3.21 3h4fB1 HIS 245 HB3 0.21 -0.07 -0.03 -0.04 3.20 3.27 3h4fB1 HIS 245 HD2 0.04 0.03 -0.32 -0.04 6.97 6.68 3h4fB1 HIS 245 HE1 -0.24 -0.05 -0.25 -0.04 7.75 7.17 3h4fB1 SER 246 H 0.05 0.51 0.36 -0.55 8.46 8.84 3h4fB1 SER 246 HA 0.16 0.25 1.04 -0.75 4.49 5.19 3h4fB1 SER 246 HB2 0.07 0.02 -0.07 -0.04 3.95 3.93 3h4fB1 SER 246 HB3 0.22 -0.02 -0.27 -0.04 3.93 3.82 3h4fB1 GLN 247 H 0.06 0.69 0.16 -0.55 8.47 8.83 3h4fB1 GLN 247 HA 0.01 0.20 0.72 -0.75 4.36 4.53 3h4fB1 GLN 247 HB2 0.05 -0.04 -0.18 -0.04 2.15 1.94 3h4fB1 GLN 247 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 3h4fB1 GLN 247 HG2 0.06 0.07 0.06 -0.04 2.40 2.55 3h4fB1 GLN 247 HG3 0.01 0.05 -0.14 -0.04 2.39 2.27 3h4fB1 GLN 247 HE21 -0.05 -0.13 -0.04 -0.04 6.97 6.71 3h4fB1 GLN 247 HE22 -0.04 0.03 -0.24 -0.04 7.69 7.40 3h4fB1 ALA 248 H -0.04 0.28 0.13 -0.55 8.40 8.22 3h4fB1 ALA 248 HA -0.03 0.08 0.48 -0.75 4.34 4.12 3h4fB1 ALA 248 HB3 -0.12 0.05 0.07 -0.04 1.41 1.37 3h4fB1 ASN 249 H -0.03 0.01 -0.12 -0.55 8.53 7.84 3h4fB1 ASN 249 HA -0.03 0.31 1.06 -0.75 4.76 5.34 3h4fB1 ASN 249 HB2 -0.04 -0.00 -0.15 -0.04 2.88 2.65 3h4fB1 ASN 249 HB3 0.01 -0.00 -0.02 -0.04 2.79 2.74 3h4fB1 ASN 249 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 3h4fB1 ASN 249 HD22 0.14 -0.00 -0.15 -0.04 7.74 7.69 3h4fB1 ARG 250 H -0.01 0.12 0.04 -0.55 8.46 8.05 3h4fB1 ARG 250 HA 0.03 0.16 0.92 -0.75 4.34 4.69 3h4fB1 ARG 250 HB2 0.06 -0.01 -0.28 -0.04 1.90 1.63 3h4fB1 ARG 250 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.72 3h4fB1 ARG 250 HG2 0.02 0.12 -0.01 -0.04 1.67 1.76 3h4fB1 ARG 250 HG3 0.06 0.01 0.08 -0.04 1.67 1.78 3h4fB1 ARG 250 HD2 0.14 0.02 -0.06 -0.04 3.22 3.27 3h4fB1 ARG 250 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.08 3h4fB1 ASP 251 H 0.02 0.12 0.18 -0.55 8.40 8.17 3h4fB1 ASP 251 HA -0.20 0.15 0.53 -0.75 4.63 4.36 3h4fB1 ASP 251 HB2 0.09 -0.02 0.05 -0.04 2.71 2.80 3h4fB1 ASP 251 HB3 -0.09 0.07 0.00 -0.04 2.70 2.64 3h4fB1 THR 252 H -0.42 0.74 0.35 -0.55 8.28 8.40 3h4fB1 THR 252 HA -0.09 0.07 0.43 -0.75 4.39 4.05 3h4fB1 THR 252 HB -0.03 0.12 -0.11 -0.04 4.32 4.26 3h4fB1 THR 252 HG23 -0.20 0.03 -0.16 -0.04 1.22 0.85 3h4fB1 ARG 253 H -0.13 0.04 0.00 -0.55 8.46 7.82 3h4fB1 ARG 253 HA -0.13 0.43 0.98 -0.75 4.34 4.87 3h4fB1 ARG 253 HB2 0.01 0.08 0.03 -0.04 1.90 1.98 3h4fB1 ARG 253 HB3 0.22 0.04 -0.11 -0.04 1.80 1.91 3h4fB1 ARG 253 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.50 3h4fB1 ARG 253 HG3 0.02 -0.18 -0.02 -0.04 1.67 1.45 3h4fB1 ARG 253 HD2 0.05 -0.06 -0.31 -0.04 3.22 2.86 3h4fB1 ARG 253 HD3 0.07 0.09 -0.18 -0.04 3.22 3.16 3h4fB1 PRO 254 HA -0.59 0.32 0.52 -0.51 4.44 4.18 3h4fB1 PRO 254 HB2 -1.30 -0.03 -0.12 -0.04 2.28 0.79 3h4fB1 PRO 254 HB3 -0.54 0.05 -0.08 -0.04 2.02 1.40 3h4fB1 PRO 254 HG2 -0.44 0.05 -0.17 -0.04 2.03 1.43 3h4fB1 PRO 254 HG3 -1.05 0.02 -0.15 -0.04 2.03 0.81 3h4fB1 PRO 254 HD2 -0.64 0.06 -0.20 -0.04 3.68 2.86 3h4fB1 PRO 254 HD3 -0.40 0.09 -0.35 -0.04 3.65 2.95 3h4fB1 HIS 255 H -0.62 0.53 0.32 -0.55 8.41 8.10 3h4fB1 HIS 255 HA -0.70 0.17 0.67 -0.75 4.63 4.02 3h4fB1 HIS 255 HB2 -0.21 0.04 -0.10 -0.04 3.26 2.95 3h4fB1 HIS 255 HB3 -0.05 -0.07 0.00 -0.04 3.20 3.04 3h4fB1 HIS 255 HD2 0.05 -0.12 -0.62 -0.04 6.97 6.23 3h4fB1 HIS 255 HE1 -0.04 -0.07 -0.06 -0.04 7.75 7.54 3h4fB1 LEU 256 H -0.27 0.25 -0.07 -0.55 8.37 7.74 3h4fB1 LEU 256 HA 0.25 0.19 0.93 -0.75 4.35 4.97 3h4fB1 LEU 256 HB2 0.26 0.00 -0.09 -0.04 1.64 1.77 3h4fB1 LEU 256 HB3 -0.09 -0.01 -0.06 -0.04 1.64 1.44 3h4fB1 LEU 256 HG 0.09 -0.07 -0.33 -0.04 1.64 1.29 3h4fB1 LEU 256 HD13 0.15 0.03 -0.23 -0.04 0.93 0.85 3h4fB1 LEU 256 HD23 -0.68 -0.02 -0.10 -0.04 0.89 0.05 3h4fB1 ILE 257 H 0.29 0.71 0.19 -0.55 8.25 8.89 3h4fB1 ILE 257 HA 0.34 0.02 0.41 -0.75 4.18 4.20 3h4fB1 ILE 257 HB 0.21 -0.13 0.27 -0.04 1.89 2.20 3h4fB1 ILE 257 HG12 0.12 -0.02 -0.04 -0.04 1.49 1.50 3h4fB1 ILE 257 HG13 0.24 0.12 0.02 -0.04 1.21 1.55 3h4fB1 ILE 257 HG23 0.10 0.00 -0.06 -0.04 0.93 0.93 3h4fB1 ILE 257 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.94 3h4fB1 GLY 258 H 0.08 0.16 0.20 -0.55 8.43 8.32 3h4fB1 GLY 258 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.83 3h4fB1 GLY 258 HA3 -0.23 0.15 0.72 -0.51 4.01 4.14 3h4fB1 GLY 259 H 0.01 0.48 -0.33 -0.55 8.43 8.05 3h4fB1 GLY 259 HA2 -0.04 0.14 0.80 -0.51 4.01 4.39 3h4fB1 GLY 259 HA3 -0.45 -0.07 0.25 -0.51 4.01 3.23 3h4fB1 HIS 260 H -1.43 0.19 0.17 -0.55 8.41 6.79 3h4fB1 HIS 260 HA -0.14 0.24 0.63 -0.75 4.63 4.61 3h4fB1 HIS 260 HB2 -0.04 -0.13 -0.15 -0.04 3.26 2.90 3h4fB1 HIS 260 HB3 -0.08 0.08 -0.10 -0.04 3.20 3.06 3h4fB1 HIS 260 HD2 -0.01 -0.00 -0.12 -0.04 6.97 6.80 3h4fB1 HIS 260 HE1 0.04 -0.01 -0.11 -0.04 7.75 7.62 3h4fB1 GLY 261 H 0.04 0.76 0.06 -0.55 8.43 8.75 3h4fB1 GLY 261 HA2 -0.34 0.16 0.75 -0.51 4.01 4.07 3h4fB1 GLY 261 HA3 -0.88 -0.01 0.20 -0.51 4.01 2.81 3h4fB1 ASP 262 H 0.05 0.32 0.09 -0.55 8.40 8.31 3h4fB1 ASP 262 HA -0.22 -0.07 0.44 -0.75 4.63 4.03 3h4fB1 ASP 262 HB2 0.11 0.17 0.17 -0.04 2.71 3.12 3h4fB1 ASP 262 HB3 -0.39 -0.00 0.02 -0.04 2.70 2.28 3h4fB1 TYR 263 H -0.03 0.43 0.13 -0.55 8.29 8.27 3h4fB1 TYR 263 HA -0.39 0.35 0.73 -0.75 4.56 4.50 3h4fB1 TYR 263 HB2 -0.50 -0.08 0.09 -0.04 3.06 2.53 3h4fB1 TYR 263 HB3 -0.86 0.04 0.02 -0.04 2.98 2.14 3h4fB1 TYR 263 HD2 -0.18 -0.00 -0.05 -0.04 7.15 6.89 3h4fB1 TYR 263 HE2 -0.10 -0.02 -0.06 -0.04 6.85 6.62 3h4fB1 VAL 264 H -0.44 0.81 0.17 -0.55 8.24 8.23 3h4fB1 VAL 264 HA -0.36 0.28 1.12 -0.75 4.13 4.43 3h4fB1 VAL 264 HB -0.35 -0.05 0.09 -0.04 2.12 1.77 3h4fB1 VAL 264 HG13 -0.59 -0.01 -0.24 -0.04 0.97 0.09 3h4fB1 VAL 264 HG23 -0.93 0.02 -0.28 -0.04 0.95 -0.28 3h4fB1 TRP 265 H 0.32 0.46 0.14 -0.55 7.97 8.34 3h4fB1 TRP 265 HA 0.02 0.18 0.85 -0.75 4.62 4.91 3h4fB1 TRP 265 HB2 0.06 -0.04 0.18 -0.04 3.23 3.38 3h4fB1 TRP 265 HB3 -0.01 -0.00 -0.03 -0.04 3.23 3.14 3h4fB1 TRP 265 HD1 0.12 0.48 -0.03 -0.04 7.22 7.75 3h4fB1 TRP 265 HE1 0.11 0.15 0.01 -0.04 10.20 10.44 3h4fB1 TRP 265 HE3 0.16 0.12 -0.10 -0.04 7.59 7.74 3h4fB1 TRP 265 HZ2 -0.15 0.23 -0.04 -0.04 7.44 7.44 3h4fB1 TRP 265 HZ3 0.18 -0.05 -0.23 -0.04 7.13 6.98 3h4fB1 TRP 265 HH2 -0.20 -0.04 -0.14 -0.04 7.19 6.78 3h4fB1 ALA 266 H 0.05 0.32 -0.01 -0.55 8.40 8.21 3h4fB1 ALA 266 HA 0.16 0.04 0.32 -0.75 4.34 4.11 3h4fB1 ALA 266 HB3 0.14 0.05 0.14 -0.04 1.41 1.70 3h4fB1 THR 267 H 0.10 0.05 -0.09 -0.55 8.28 7.79 3h4fB1 THR 267 HA 0.05 0.18 0.65 -0.75 4.39 4.52 3h4fB1 THR 267 HB 0.02 0.05 0.15 -0.04 4.32 4.51 3h4fB1 THR 267 HG23 0.07 -0.00 0.05 -0.04 1.22 1.29 3h4fB1 GLY 268 H 0.10 0.14 -0.57 -0.55 8.43 7.56 3h4fB1 GLY 268 HA2 -0.07 -0.09 0.37 -0.51 4.01 3.71 3h4fB1 GLY 268 HA3 -0.18 0.48 0.55 -0.51 4.01 4.35 3h4fB1 LYS 269 H -0.07 0.02 -0.34 -0.55 8.42 7.47 3h4fB1 LYS 269 HA -0.50 0.22 1.04 -0.75 4.32 4.32 3h4fB1 LYS 269 HB2 -0.04 -0.09 0.09 -0.04 1.87 1.79 3h4fB1 LYS 269 HB3 -0.09 0.03 0.06 -0.04 1.79 1.74 3h4fB1 LYS 269 HG2 -0.16 0.16 -0.13 -0.04 1.46 1.30 3h4fB1 LYS 269 HG3 -0.08 -0.03 -0.02 -0.04 1.46 1.28 3h4fB1 LYS 269 HD2 -0.33 -0.03 -0.11 -0.04 1.69 1.18 3h4fB1 LYS 269 HD3 -0.69 0.05 -0.22 -0.04 1.68 0.78 3h4fB1 LYS 269 HE2 -0.21 -0.07 0.01 -0.04 2.99 2.68 3h4fB1 LYS 269 HE3 -1.10 -0.06 -0.06 -0.04 2.99 1.72 3h4fB1 PHE 270 H -0.41 0.44 0.08 -0.55 8.34 7.90 3h4fB1 PHE 270 HA -0.35 0.10 0.24 -0.75 4.62 3.85 3h4fB1 PHE 270 HB2 -0.15 0.01 -0.07 -0.04 3.15 2.90 3h4fB1 PHE 270 HB3 -0.25 0.01 0.03 -0.04 3.06 2.81 3h4fB1 PHE 270 HD2 -1.17 0.04 -0.10 -0.04 7.28 6.01 3h4fB1 PHE 270 HE2 -0.63 0.00 -0.18 -0.04 7.38 6.53 3h4fB1 PHE 270 HZ -0.30 -0.01 -0.17 -0.04 7.32 6.80 3h4fB1 ASN 271 H 0.08 0.13 -0.18 -0.55 8.53 8.01 3h4fB1 ASN 271 HA 0.12 0.14 0.68 -0.75 4.76 4.95 3h4fB1 ASN 271 HB2 0.07 -0.00 0.03 -0.04 2.88 2.93 3h4fB1 ASN 271 HB3 0.06 -0.00 0.07 -0.04 2.79 2.88 3h4fB1 ASN 271 HD21 0.05 -0.01 0.06 -0.04 7.03 7.09 3h4fB1 ASN 271 HD22 0.06 0.01 0.05 -0.04 7.74 7.82 3h4fB1 THR 272 H 0.14 0.31 -0.36 -0.55 8.28 7.82 3h4fB1 THR 272 HA 0.10 0.13 0.78 -0.75 4.39 4.64 3h4fB1 THR 272 HB 0.14 0.06 0.16 -0.04 4.32 4.64 3h4fB1 THR 272 HG23 0.08 0.01 -0.02 -0.04 1.22 1.25 3h4fB1 PRO 273 HA 0.14 0.11 0.27 -0.51 4.44 4.45 3h4fB1 PRO 273 HB2 0.02 -0.01 0.02 -0.04 2.28 2.26 3h4fB1 PRO 273 HB3 0.04 -0.01 0.13 -0.04 2.02 2.13 3h4fB1 PRO 273 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 3h4fB1 PRO 273 HG3 0.06 0.09 0.10 -0.04 2.03 2.23 3h4fB1 PRO 273 HD2 0.06 0.02 0.18 -0.04 3.68 3.90 3h4fB1 PRO 273 HD3 0.08 0.25 0.25 -0.04 3.65 4.18 3h4fB1 PRO 274 HA -0.35 0.09 0.55 -0.51 4.44 4.23 3h4fB1 PRO 274 HB2 -0.72 -0.00 -0.07 -0.04 2.28 1.44 3h4fB1 PRO 274 HB3 -2.18 -0.02 -0.17 -0.04 2.02 -0.40 3h4fB1 PRO 274 HG2 -0.20 -0.07 0.08 -0.04 2.03 1.80 3h4fB1 PRO 274 HG3 -0.54 0.07 0.05 -0.04 2.03 1.57 3h4fB1 PRO 274 HD2 -0.01 -0.06 0.16 -0.04 3.68 3.73 3h4fB1 PRO 274 HD3 0.19 0.29 0.09 -0.04 3.65 4.19 3h4fB1 ASP 275 H -0.20 0.41 0.42 -0.55 8.40 8.48 3h4fB1 ASP 275 HA -0.10 0.09 0.72 -0.75 4.63 4.59 3h4fB1 ASP 275 HB2 -0.12 -0.05 0.18 -0.04 2.71 2.68 3h4fB1 ASP 275 HB3 -0.07 0.04 0.12 -0.04 2.70 2.75 3h4fB1 VAL 276 H -0.12 0.18 0.20 -0.55 8.24 7.95 3h4fB1 VAL 276 HA -0.30 0.33 1.04 -0.75 4.13 4.46 3h4fB1 VAL 276 HB -0.29 0.03 0.19 -0.04 2.12 2.01 3h4fB1 VAL 276 HG13 -0.19 0.02 -0.07 -0.04 0.97 0.69 3h4fB1 VAL 276 HG23 -0.11 -0.02 0.00 -0.04 0.95 0.78 3h4fB1 ASP 277 H -0.26 0.35 0.29 -0.55 8.40 8.23 3h4fB1 ASP 277 HA -0.16 -0.02 0.27 -0.75 4.63 3.97 3h4fB1 ASP 277 HB2 -0.10 0.14 -0.11 -0.04 2.71 2.60 3h4fB1 ASP 277 HB3 -0.13 -0.01 0.16 -0.04 2.70 2.68 3h4fB1 GLN 278 H -0.12 0.55 -0.15 -0.55 8.47 8.21 3h4fB1 GLN 278 HA 0.06 0.09 0.29 -0.75 4.36 4.04 3h4fB1 GLN 278 HB2 -0.12 -0.05 -0.06 -0.04 2.15 1.87 3h4fB1 GLN 278 HB3 0.29 -0.01 -0.27 -0.04 2.02 1.99 3h4fB1 GLN 278 HG2 -0.14 0.03 -0.46 -0.04 2.40 1.79 3h4fB1 GLN 278 HG3 -0.13 -0.06 -0.17 -0.04 2.39 2.00 3h4fB1 GLN 278 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.88 3h4fB1 GLN 278 HE22 -0.06 0.41 -0.14 -0.04 7.69 7.86 3h4fB1 GLU 279 H 0.14 0.13 0.18 -0.55 8.60 8.50 3h4fB1 GLU 279 HA 0.09 0.18 0.84 -0.75 4.29 4.64 3h4fB1 GLU 279 HB2 0.18 0.01 0.08 -0.04 2.09 2.32 3h4fB1 GLU 279 HB3 0.14 0.05 0.12 -0.04 1.99 2.26 3h4fB1 GLU 279 HG2 0.09 -0.06 0.19 -0.04 2.34 2.52 3h4fB1 GLU 279 HG3 0.09 0.04 -0.01 -0.04 2.34 2.41 3h4fB1 THR 280 H 0.18 0.15 0.12 -0.55 8.28 8.18 3h4fB1 THR 280 HA -0.16 0.32 0.89 -0.75 4.39 4.68 3h4fB1 THR 280 HB 0.02 -0.07 0.03 -0.04 4.32 4.26 3h4fB1 THR 280 HG23 -0.08 0.05 -0.20 -0.04 1.22 0.95 3h4fB1 TRP 281 H -0.46 0.51 0.10 -0.55 7.97 7.57 3h4fB1 TRP 281 HA 0.06 0.18 0.92 -0.75 4.62 5.02 3h4fB1 TRP 281 HB2 0.04 -0.01 0.06 -0.04 3.23 3.27 3h4fB1 TRP 281 HB3 0.02 -0.03 -0.05 -0.04 3.23 3.13 3h4fB1 TRP 281 HD1 0.01 0.05 -0.25 -0.04 7.22 6.99 3h4fB1 TRP 281 HE1 0.11 0.02 -0.23 -0.04 10.20 10.05 3h4fB1 TRP 281 HE3 -0.03 -0.16 -0.53 -0.04 7.59 6.82 3h4fB1 TRP 281 HZ2 0.24 0.01 -0.24 -0.04 7.44 7.41 3h4fB1 TRP 281 HZ3 -0.16 0.09 -0.41 -0.04 7.13 6.61 3h4fB1 TRP 281 HH2 -0.06 0.01 -0.35 -0.04 7.19 6.75 3h4fB1 PHE 282 H 0.37 0.17 0.14 -0.55 8.34 8.47 3h4fB1 PHE 282 HA -0.01 0.28 1.08 -0.75 4.62 5.21 3h4fB1 PHE 282 HB2 0.03 -0.02 -0.15 -0.04 3.15 2.97 3h4fB1 PHE 282 HB3 0.06 -0.03 0.06 -0.04 3.06 3.11 3h4fB1 PHE 282 HD2 0.01 -0.01 -0.14 -0.04 7.28 7.10 3h4fB1 PHE 282 HE2 0.01 -0.03 -0.13 -0.04 7.38 7.18 3h4fB1 PHE 282 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.19 3h4fB1 ILE 283 H -0.56 0.64 0.21 -0.55 8.25 7.99 3h4fB1 ILE 283 HA -0.11 0.30 0.80 -0.75 4.18 4.42 3h4fB1 ILE 283 HB -0.19 -0.11 -0.02 -0.04 1.89 1.53 3h4fB1 ILE 283 HG12 0.09 0.23 -0.11 -0.04 1.49 1.66 3h4fB1 ILE 283 HG13 0.09 -0.15 -0.52 -0.04 1.21 0.59 3h4fB1 ILE 283 HG23 -0.02 0.04 -0.33 -0.04 0.93 0.59 3h4fB1 ILE 283 HD13 0.07 -0.02 -0.18 -0.04 0.88 0.71 3h4fB1 PRO 284 HA -0.24 -0.06 0.49 -0.51 4.44 4.12 3h4fB1 PRO 284 HB2 0.05 0.14 -0.09 -0.04 2.28 2.35 3h4fB1 PRO 284 HB3 0.17 -0.03 0.03 -0.04 2.02 2.14 3h4fB1 PRO 284 HG2 0.03 0.08 -0.08 -0.04 2.03 2.02 3h4fB1 PRO 284 HG3 0.08 0.01 -0.01 -0.04 2.03 2.08 3h4fB1 PRO 284 HD2 -0.02 0.17 0.13 -0.04 3.68 3.91 3h4fB1 PRO 284 HD3 0.03 0.14 0.00 -0.04 3.65 3.78 3h4fB1 GLY 285 H -0.02 -0.03 -0.07 -0.55 8.43 7.77 3h4fB1 GLY 285 HA2 -0.02 0.18 0.03 -0.51 4.01 3.70 3h4fB1 GLY 285 HA3 0.00 -0.03 -0.31 -0.51 4.01 3.16 3h4fB1 GLY 286 H 0.02 0.27 0.08 -0.55 8.43 8.24 3h4fB1 GLY 286 HA2 0.11 0.01 0.38 -0.51 4.01 4.01 3h4fB1 GLY 286 HA3 0.14 0.07 0.68 -0.51 4.01 4.39 3h4fB1 ALA 287 H 0.04 0.42 0.14 -0.55 8.40 8.46 3h4fB1 ALA 287 HA 0.13 0.03 0.75 -0.75 4.34 4.49 3h4fB1 ALA 287 HB3 0.03 0.07 -0.06 -0.04 1.41 1.41 3h4fB1 ALA 288 H -0.00 0.25 0.14 -0.55 8.40 8.25 3h4fB1 ALA 288 HA 0.08 0.19 0.93 -0.75 4.34 4.79 3h4fB1 ALA 288 HB3 0.00 -0.01 -0.20 -0.04 1.41 1.17 3h4fB1 GLY 289 H 0.15 0.60 0.31 -0.55 8.43 8.94 3h4fB1 GLY 289 HA2 0.07 0.15 0.69 -0.51 4.01 4.41 3h4fB1 GLY 289 HA3 0.17 0.04 0.35 -0.51 4.01 4.05 3h4fB1 ALA 290 H 0.25 0.43 0.21 -0.55 8.40 8.73 3h4fB1 ALA 290 HA 0.26 0.33 0.85 -0.75 4.34 5.02 3h4fB1 ALA 290 HB3 0.28 -0.00 -0.10 -0.04 1.41 1.54 3h4fB1 ALA 291 H 0.22 0.62 0.27 -0.55 8.40 8.96 3h4fB1 ALA 291 HA -0.09 0.25 1.09 -0.75 4.34 4.84 3h4fB1 ALA 291 HB3 -0.37 -0.01 -0.04 -0.04 1.41 0.95 3h4fB1 PHE 292 H 0.14 0.74 0.35 -0.55 8.34 9.02 3h4fB1 PHE 292 HA 0.14 0.30 0.95 -0.75 4.62 5.26 3h4fB1 PHE 292 HB2 0.40 0.01 -0.04 -0.04 3.15 3.47 3h4fB1 PHE 292 HB3 0.23 -0.09 0.16 -0.04 3.06 3.33 3h4fB1 PHE 292 HD2 0.27 -0.04 -0.28 -0.04 7.28 7.19 3h4fB1 PHE 292 HE2 0.15 -0.02 -0.39 -0.04 7.38 7.09 3h4fB1 PHE 292 HZ 0.05 0.15 -0.33 -0.04 7.32 7.16 3h4fB1 TYR 293 H -0.18 0.68 0.35 -0.55 8.29 8.59 3h4fB1 TYR 293 HA -0.05 0.00 0.82 -0.75 4.56 4.58 3h4fB1 TYR 293 HB2 -0.18 0.07 -0.06 -0.04 3.06 2.84 3h4fB1 TYR 293 HB3 -0.38 0.02 0.03 -0.04 2.98 2.60 3h4fB1 TYR 293 HD2 -0.87 -0.08 -0.09 -0.04 7.15 6.07 3h4fB1 TYR 293 HE2 -0.46 0.00 -0.07 -0.04 6.85 6.28 3h4fB1 THR 294 H -0.54 0.16 0.12 -0.55 8.28 7.47 3h4fB1 THR 294 HA -0.27 0.34 0.93 -0.75 4.39 4.63 3h4fB1 THR 294 HB -0.22 -0.05 0.10 -0.04 4.32 4.11 3h4fB1 THR 294 HG23 -0.09 0.05 -0.25 -0.04 1.22 0.90 3h4fB1 PHE 295 H -0.05 0.57 0.16 -0.55 8.34 8.46 3h4fB1 PHE 295 HA -0.32 0.02 0.46 -0.75 4.62 4.02 3h4fB1 PHE 295 HB2 -0.12 0.16 0.12 -0.04 3.15 3.27 3h4fB1 PHE 295 HB3 -0.07 0.02 -0.17 -0.04 3.06 2.81 3h4fB1 PHE 295 HD2 -0.26 0.11 -0.06 -0.04 7.28 7.02 3h4fB1 PHE 295 HE2 -0.81 0.01 -0.18 -0.04 7.38 6.36 3h4fB1 PHE 295 HZ -1.44 -0.00 -0.20 -0.04 7.32 5.64 3h4fB1 GLN 296 H 0.11 0.11 0.21 -0.55 8.47 8.36 3h4fB1 GLN 296 HA -0.00 0.14 0.95 -0.75 4.36 4.69 3h4fB1 GLN 296 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 3h4fB1 GLN 296 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.03 3h4fB1 GLN 296 HG2 -0.15 0.08 -0.41 -0.04 2.40 1.88 3h4fB1 GLN 296 HG3 -0.02 0.02 0.01 -0.04 2.39 2.35 3h4fB1 GLN 296 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.81 3h4fB1 GLN 296 HE22 -0.09 0.05 -0.16 -0.04 7.69 7.45 3h4fB1 GLN 297 H 0.26 0.08 0.11 -0.55 8.47 8.37 3h4fB1 GLN 297 HA -0.04 0.19 0.87 -0.75 4.36 4.63 3h4fB1 GLN 297 HB2 0.21 -0.00 0.01 -0.04 2.15 2.33 3h4fB1 GLN 297 HB3 -0.04 0.14 0.01 -0.04 2.02 2.09 3h4fB1 GLN 297 HG2 -0.14 -0.10 -0.35 -0.04 2.40 1.76 3h4fB1 GLN 297 HG3 -0.22 0.06 -0.05 -0.04 2.39 2.14 3h4fB1 GLN 297 HE21 -1.36 0.33 0.16 -0.04 6.97 6.06 3h4fB1 GLN 297 HE22 -0.61 -0.00 -0.04 -0.04 7.69 7.00 3h4fB1 PRO 298 HA 0.23 0.11 0.33 -0.51 4.44 4.60 3h4fB1 PRO 298 HB2 0.19 0.05 -0.06 -0.04 2.28 2.42 3h4fB1 PRO 298 HB3 0.16 -0.10 -0.54 -0.04 2.02 1.49 3h4fB1 PRO 298 HG2 0.43 -0.00 -0.19 -0.04 2.03 2.23 3h4fB1 PRO 298 HG3 0.27 0.02 -0.50 -0.04 2.03 1.77 3h4fB1 PRO 298 HD2 0.25 -0.02 0.09 -0.04 3.68 3.96 3h4fB1 PRO 298 HD3 0.13 0.33 -0.32 -0.04 3.65 3.75 3h4fB1 GLY 299 H 0.20 0.64 0.28 -0.55 8.43 9.01 3h4fB1 GLY 299 HA2 0.13 -0.02 0.31 -0.51 4.01 3.92 3h4fB1 GLY 299 HA3 0.18 0.18 0.79 -0.51 4.01 4.64 3h4fB1 ILE 300 H 0.07 0.13 0.17 -0.55 8.25 8.07 3h4fB1 ILE 300 HA 0.23 0.37 1.03 -0.75 4.18 5.05 3h4fB1 ILE 300 HB -0.00 0.07 0.08 -0.04 1.89 2.00 3h4fB1 ILE 300 HG12 0.00 -0.07 0.13 -0.04 1.49 1.51 3h4fB1 ILE 300 HG13 -0.02 0.02 0.02 -0.04 1.21 1.19 3h4fB1 ILE 300 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.90 3h4fB1 ILE 300 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.74 3h4fB1 TYR 301 H 0.47 0.52 0.35 -0.55 8.29 9.07 3h4fB1 TYR 301 HA 0.17 0.25 0.86 -0.75 4.56 5.09 3h4fB1 TYR 301 HB2 0.35 -0.13 -0.01 -0.04 3.06 3.23 3h4fB1 TYR 301 HB3 0.25 0.05 -0.13 -0.04 2.98 3.10 3h4fB1 TYR 301 HD2 0.16 -0.00 -0.44 -0.04 7.15 6.82 3h4fB1 TYR 301 HE2 0.18 0.05 -0.56 -0.04 6.85 6.48 3h4fB1 ALA 302 H 0.26 0.24 0.18 -0.55 8.40 8.54 3h4fB1 ALA 302 HA 0.45 0.38 1.05 -0.75 4.34 5.47 3h4fB1 ALA 302 HB3 0.30 -0.01 0.07 -0.04 1.41 1.72 3h4fB1 TYR 303 H 0.41 0.69 0.15 -0.55 8.29 8.99 3h4fB1 TYR 303 HA 0.18 0.23 1.00 -0.75 4.56 5.21 3h4fB1 TYR 303 HB2 0.39 -0.02 -0.13 -0.04 3.06 3.27 3h4fB1 TYR 303 HB3 0.15 -0.04 0.01 -0.04 2.98 3.06 3h4fB1 TYR 303 HD2 -0.10 -0.03 -0.21 -0.04 7.15 6.76 3h4fB1 TYR 303 HE2 -0.01 -0.02 -0.24 -0.04 6.85 6.54 3h4fB1 VAL 304 H -0.34 0.60 0.30 -0.55 8.24 8.25 3h4fB1 VAL 304 HA 0.10 0.27 0.99 -0.75 4.13 4.74 3h4fB1 VAL 304 HB -0.32 0.15 0.05 -0.04 2.12 1.97 3h4fB1 VAL 304 HG13 -0.17 -0.03 -0.30 -0.04 0.97 0.43 3h4fB1 VAL 304 HG23 -0.17 -0.02 -0.30 -0.04 0.95 0.42 3h4fB1 ASN 305 H -0.01 0.43 0.17 -0.55 8.53 8.58 3h4fB1 ASN 305 HA -0.13 0.04 0.44 -0.75 4.76 4.36 3h4fB1 ASN 305 HB2 0.06 0.04 0.02 -0.04 2.88 2.96 3h4fB1 ASN 305 HB3 -0.11 0.08 0.14 -0.04 2.79 2.86 3h4fB1 ASN 305 HD21 -0.04 0.09 0.00 -0.04 7.03 7.04 3h4fB1 ASN 305 HD22 -0.03 0.07 -0.04 -0.04 7.74 7.70 3h4fB1 HIS 306 H -0.05 0.80 0.10 -0.55 8.41 8.71 3h4fB1 HIS 306 HA -0.12 0.11 0.25 -0.75 4.63 4.11 3h4fB1 HIS 306 HB2 -0.15 0.12 -0.02 -0.04 3.26 3.18 3h4fB1 HIS 306 HB3 -0.10 -0.00 0.05 -0.04 3.20 3.10 3h4fB1 HIS 306 HD2 -0.85 0.02 -0.09 -0.04 6.97 6.00 3h4fB1 HIS 306 HE1 -0.09 -0.02 0.00 -0.04 7.75 7.60 3h4fB1 ASN 307 H -0.02 0.07 -0.43 -0.55 8.53 7.60 3h4fB1 ASN 307 HA 0.03 0.16 0.70 -0.75 4.76 4.90 3h4fB1 ASN 307 HB2 0.01 0.10 0.09 -0.04 2.88 3.04 3h4fB1 ASN 307 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.84 3h4fB1 ASN 307 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 3h4fB1 ASN 307 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 3h4fB1 LEU 308 H -0.01 0.26 -0.05 -0.55 8.37 8.01 3h4fB1 LEU 308 HA -0.11 0.15 0.23 -0.75 4.35 3.87 3h4fB1 LEU 308 HB2 0.02 -0.00 0.05 -0.04 1.64 1.66 3h4fB1 LEU 308 HB3 0.13 0.03 0.03 -0.04 1.64 1.79 3h4fB1 LEU 308 HG -0.17 0.09 -0.02 -0.04 1.64 1.49 3h4fB1 LEU 308 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 3h4fB1 LEU 308 HD23 -0.48 0.02 -0.07 -0.04 0.89 0.32 3h4fB1 ILE 309 H -0.01 0.08 -0.20 -0.55 8.25 7.57 3h4fB1 ILE 309 HA 0.01 0.11 0.53 -0.75 4.18 4.08 3h4fB1 ILE 309 HB -0.02 -0.02 0.02 -0.04 1.89 1.84 3h4fB1 ILE 309 HG12 0.00 0.05 0.00 -0.04 1.49 1.51 3h4fB1 ILE 309 HG13 0.00 -0.12 0.03 -0.04 1.21 1.09 3h4fB1 ILE 309 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 3h4fB1 ILE 309 HD13 -0.00 0.03 -0.00 -0.04 0.88 0.86 3h4fB1 GLU 310 H -0.06 0.06 -0.24 -0.55 8.60 7.82 3h4fB1 GLU 310 HA -0.10 0.08 0.43 -0.75 4.29 3.95 3h4fB1 GLU 310 HB2 -0.09 0.11 0.13 -0.04 2.09 2.20 3h4fB1 GLU 310 HB3 -0.12 0.01 -0.00 -0.04 1.99 1.84 3h4fB1 GLU 310 HG2 -0.06 0.08 -0.02 -0.04 2.34 2.29 3h4fB1 GLU 310 HG3 -0.04 -0.11 0.01 -0.04 2.34 2.16 3h4fB1 ALA 311 H -0.19 0.60 -0.01 -0.55 8.40 8.25 3h4fB1 ALA 311 HA -0.39 0.02 0.48 -0.75 4.34 3.69 3h4fB1 ALA 311 HB3 -0.65 0.08 0.07 -0.04 1.41 0.87 3h4fB1 PHE 312 H -0.07 0.58 -0.08 -0.55 8.34 8.23 3h4fB1 PHE 312 HA -0.06 0.17 0.56 -0.75 4.62 4.54 3h4fB1 PHE 312 HB2 -0.06 0.11 0.08 -0.04 3.15 3.24 3h4fB1 PHE 312 HB3 -0.04 -0.02 0.04 -0.04 3.06 3.00 3h4fB1 PHE 312 HD2 -0.06 0.03 -0.02 -0.04 7.28 7.19 3h4fB1 PHE 312 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 3h4fB1 PHE 312 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 3h4fB1 GLU 313 H -0.00 0.45 0.10 -0.55 8.60 8.60 3h4fB1 GLU 313 HA 0.01 0.17 0.98 -0.75 4.29 4.70 3h4fB1 GLU 313 HB2 -0.02 0.12 0.19 -0.04 2.09 2.34 3h4fB1 GLU 313 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 3h4fB1 GLU 313 HG2 0.03 -0.06 -0.10 -0.04 2.34 2.17 3h4fB1 GLU 313 HG3 0.00 -0.06 0.02 -0.04 2.34 2.27 3h4fB1 LEU 314 H -0.09 0.21 0.04 -0.55 8.37 7.99 3h4fB1 LEU 314 HA -0.13 0.23 0.66 -0.75 4.35 4.35 3h4fB1 LEU 314 HB2 -0.11 -0.02 0.21 -0.04 1.64 1.68 3h4fB1 LEU 314 HB3 -0.12 -0.15 0.03 -0.04 1.64 1.35 3h4fB1 LEU 314 HG -0.12 0.13 -0.26 -0.04 1.64 1.36 3h4fB1 LEU 314 HD13 -0.07 0.02 -0.22 -0.04 0.93 0.62 3h4fB1 LEU 314 HD23 -0.07 -0.03 -0.16 -0.04 0.89 0.59 3h4fB1 GLY 315 H -0.16 0.11 -0.10 -0.55 8.43 7.74 3h4fB1 GLY 315 HA2 -0.13 -0.06 0.31 -0.51 4.01 3.62 3h4fB1 GLY 315 HA3 -0.13 0.10 0.87 -0.51 4.01 4.34 3h4fB1 ALA 316 H -0.32 0.35 0.27 -0.55 8.40 8.15 3h4fB1 ALA 316 HA -1.15 0.01 0.43 -0.75 4.34 2.88 3h4fB1 ALA 316 HB3 -0.46 -0.04 -0.09 -0.04 1.41 0.78 3h4fB1 ALA 317 H -0.39 0.55 0.20 -0.55 8.40 8.22 3h4fB1 ALA 317 HA 0.04 0.18 0.86 -0.75 4.34 4.67 3h4fB1 ALA 317 HB3 -0.27 -0.01 -0.08 -0.04 1.41 1.01 3h4fB1 ALA 318 H 0.28 0.75 0.38 -0.55 8.40 9.27 3h4fB1 ALA 318 HA -0.06 0.14 0.79 -0.75 4.34 4.45 3h4fB1 ALA 318 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 3h4fB1 HIS 319 H -0.09 0.73 0.41 -0.55 8.41 8.91 3h4fB1 HIS 319 HA 0.20 0.32 1.18 -0.75 4.63 5.58 3h4fB1 HIS 319 HB2 0.03 -0.06 0.16 -0.04 3.26 3.36 3h4fB1 HIS 319 HB3 0.12 0.06 0.12 -0.04 3.20 3.45 3h4fB1 HIS 319 HD2 0.16 0.15 -0.08 -0.04 6.97 7.16 3h4fB1 HIS 319 HE1 0.06 -0.02 -0.03 -0.04 7.75 7.72 3h4fB1 PHE 320 H 0.47 0.49 0.29 -0.55 8.34 9.04 3h4fB1 PHE 320 HA -0.01 0.33 0.65 -0.75 4.62 4.84 3h4fB1 PHE 320 HB2 0.16 -0.08 -0.01 -0.04 3.15 3.18 3h4fB1 PHE 320 HB3 -0.13 0.02 -0.29 -0.04 3.06 2.62 3h4fB1 PHE 320 HD2 -0.03 -0.02 -0.41 -0.04 7.28 6.78 3h4fB1 PHE 320 HE2 -0.03 0.01 -0.20 -0.04 7.38 7.11 3h4fB1 PHE 320 HZ -0.04 -0.01 -0.17 -0.04 7.32 7.06 3h4fB1 LYS 321 H 0.06 0.79 0.24 -0.55 8.42 8.95 3h4fB1 LYS 321 HA 0.14 0.13 0.88 -0.75 4.32 4.72 3h4fB1 LYS 321 HB2 0.05 0.03 0.13 -0.04 1.87 2.04 3h4fB1 LYS 321 HB3 0.07 -0.05 -0.01 -0.04 1.79 1.75 3h4fB1 LYS 321 HG2 0.07 -0.05 -0.03 -0.04 1.46 1.41 3h4fB1 LYS 321 HG3 0.08 -0.01 -0.16 -0.04 1.46 1.32 3h4fB1 LYS 321 HD2 0.04 0.11 -0.09 -0.04 1.69 1.71 3h4fB1 LYS 321 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.58 3h4fB1 LYS 321 HE2 0.05 -0.09 -0.05 -0.04 2.99 2.86 3h4fB1 LYS 321 HE3 0.06 0.05 -0.02 -0.04 2.99 3.04 3h4fB1 VAL 322 H 0.14 0.52 0.18 -0.55 8.24 8.54 3h4fB1 VAL 322 HA -0.06 0.40 1.04 -0.75 4.13 4.76 3h4fB1 VAL 322 HB 0.20 0.01 -0.00 -0.04 2.12 2.28 3h4fB1 VAL 322 HG13 -0.11 -0.00 -0.47 -0.04 0.97 0.35 3h4fB1 VAL 322 HG23 -0.48 -0.01 -0.41 -0.04 0.95 0.02 3h4fB1 THR 323 H 0.01 0.47 0.36 -0.55 8.28 8.57 3h4fB1 THR 323 HA 0.07 0.13 0.74 -0.75 4.39 4.57 3h4fB1 THR 323 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 3h4fB1 THR 323 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 3h4fB1 GLY 324 H 0.07 0.19 0.21 -0.55 8.43 8.36 3h4fB1 GLY 324 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 3h4fB1 GLY 324 HA3 0.07 0.15 0.87 -0.51 4.01 4.59 3h4fB1 GLU 325 H 0.07 0.17 0.14 -0.55 8.60 8.44 3h4fB1 GLU 325 HA 0.13 0.10 0.65 -0.75 4.29 4.41 3h4fB1 GLU 325 HB2 0.06 0.01 0.06 -0.04 2.09 2.18 3h4fB1 GLU 325 HB3 0.09 0.07 0.04 -0.04 1.99 2.15 3h4fB1 GLU 325 HG2 0.06 0.03 -0.01 -0.04 2.34 2.37 3h4fB1 GLU 325 HG3 0.05 -0.09 0.02 -0.04 2.34 2.27 3h4fB1 TRP 326 H 0.31 0.11 0.19 -0.55 7.97 8.03 3h4fB1 TRP 326 HA 0.06 0.09 0.55 -0.75 4.62 4.56 3h4fB1 TRP 326 HB2 0.04 0.04 0.11 -0.04 3.23 3.37 3h4fB1 TRP 326 HB3 0.03 -0.05 0.13 -0.04 3.23 3.30 3h4fB1 TRP 326 HD1 0.03 -0.12 -0.25 -0.04 7.22 6.84 3h4fB1 TRP 326 HE1 0.02 0.24 0.03 -0.04 10.20 10.45 3h4fB1 TRP 326 HE3 0.05 0.03 -0.00 -0.04 7.59 7.62 3h4fB1 TRP 326 HZ2 0.02 -0.07 -0.24 -0.04 7.44 7.12 3h4fB1 TRP 326 HZ3 0.02 0.12 -0.01 -0.04 7.13 7.21 3h4fB1 TRP 326 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 3h4fB1 ASN 327 H -0.83 0.22 0.23 -0.55 8.53 7.61 3h4fB1 ASN 327 HA -0.14 0.07 0.81 -0.75 4.76 4.75 3h4fB1 ASN 327 HB2 -0.20 0.21 0.18 -0.04 2.88 3.03 3h4fB1 ASN 327 HB3 -0.40 0.02 0.29 -0.04 2.79 2.65 3h4fB1 ASN 327 HD21 -0.07 -0.01 0.04 -0.04 7.03 6.95 3h4fB1 ASN 327 HD22 -0.09 0.14 0.08 -0.04 7.74 7.83 3h4fB1 ASP 328 H 0.02 0.21 0.13 -0.55 8.40 8.21 3h4fB1 ASP 328 HA 0.21 0.51 0.51 -0.75 4.63 5.11 3h4fB1 ASP 328 HB2 0.12 -0.04 0.08 -0.04 2.71 2.83 3h4fB1 ASP 328 HB3 0.14 0.01 -0.03 -0.04 2.70 2.78 3h4fB1 ASP 329 H -0.03 0.01 -0.14 -0.55 8.40 7.69 3h4fB1 ASP 329 HA 0.01 0.10 0.48 -0.75 4.63 4.47 3h4fB1 ASP 329 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.70 3h4fB1 ASP 329 HB3 -0.04 -0.02 0.02 -0.04 2.70 2.61 3h4fB1 LEU 330 H -0.13 0.02 -0.23 -0.55 8.37 7.49 3h4fB1 LEU 330 HA -0.05 0.06 0.45 -0.75 4.35 4.06 3h4fB1 LEU 330 HB2 -0.25 0.09 0.14 -0.04 1.64 1.57 3h4fB1 LEU 330 HB3 -0.11 0.02 -0.01 -0.04 1.64 1.50 3h4fB1 LEU 330 HG -0.09 -0.10 0.02 -0.04 1.64 1.44 3h4fB1 LEU 330 HD13 -0.09 0.02 0.01 -0.04 0.93 0.82 3h4fB1 LEU 330 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 3h4fB1 MET 331 H -0.15 0.45 -0.05 -0.55 8.47 8.17 3h4fB1 MET 331 HA 0.09 0.09 0.46 -0.75 4.52 4.41 3h4fB1 MET 331 HB2 0.07 0.12 -0.11 -0.04 2.15 2.19 3h4fB1 MET 331 HB3 0.06 -0.04 -0.05 -0.04 2.03 1.95 3h4fB1 MET 331 HG2 0.42 -0.05 -0.30 -0.04 2.63 2.65 3h4fB1 MET 331 HG3 0.18 0.01 0.02 -0.04 2.56 2.72 3h4fB1 MET 331 HE3 0.11 0.01 -0.02 -0.04 2.10 2.16 3h4fB1 THR 332 H 0.17 0.28 0.13 -0.55 8.28 8.31 3h4fB1 THR 332 HA 0.36 0.05 0.56 -0.75 4.39 4.61 3h4fB1 THR 332 HB 0.21 0.22 -0.20 -0.04 4.32 4.51 3h4fB1 THR 332 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.07 3h4fB1 SER 333 H 0.06 0.17 0.04 -0.55 8.46 8.18 3h4fB1 SER 333 HA 0.04 0.11 0.71 -0.75 4.49 4.59 3h4fB1 SER 333 HB2 -0.03 0.02 0.05 -0.04 3.95 3.95 3h4fB1 SER 333 HB3 -0.03 0.00 0.11 -0.04 3.93 3.98 3h4fB1 VAL 334 H 0.04 0.26 0.05 -0.55 8.24 8.04 3h4fB1 VAL 334 HA 0.03 0.06 0.42 -0.75 4.13 3.88 3h4fB1 VAL 334 HB 0.02 -0.03 0.11 -0.04 2.12 2.18 3h4fB1 VAL 334 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 3h4fB1 VAL 334 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 3h4fB1 LEU 335 H 0.01 0.14 -0.12 -0.55 8.37 7.86 3h4fB1 LEU 335 HA 0.00 0.13 0.69 -0.75 4.35 4.42 3h4fB1 LEU 335 HB2 0.01 0.03 -0.11 -0.04 1.64 1.53 3h4fB1 LEU 335 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 3h4fB1 LEU 335 HG -0.00 0.23 -0.30 -0.04 1.64 1.53 3h4fB1 LEU 335 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 3h4fB1 LEU 335 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.79 3h4fB1 ALA 336 H -0.01 0.13 -0.01 -0.55 8.40 7.97 3h4fB1 ALA 336 HA -0.02 0.06 0.42 -0.75 4.34 4.04 3h4fB1 ALA 336 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 3h4fB1 PRO 337 HA -0.01 0.01 0.46 -0.51 4.44 4.39 3h4fB1 PRO 337 HB2 -0.02 -0.01 0.12 -0.04 2.28 2.33 3h4fB1 PRO 337 HB3 -0.02 0.02 0.07 -0.04 2.02 2.06 3h4fB1 PRO 337 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 3h4fB1 PRO 337 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 3h4fB1 PRO 337 HD2 -0.03 0.07 0.20 -0.04 3.68 3.87 3h4fB1 PRO 337 HD3 -0.02 0.13 0.21 -0.04 3.65 3.93 3h4fB1 SER 338 H -0.01 0.24 0.25 -0.55 8.46 8.39 3h4fB1 SER 338 HA -0.01 0.04 0.64 -0.75 4.49 4.41 3h4fB1 SER 338 HB2 -0.01 -0.03 -0.00 -0.04 3.95 3.87 3h4fB1 SER 338 HB3 -0.01 0.05 -0.11 -0.04 3.93 3.82 3h4fB1 GLY 339 H -0.01 0.11 0.05 -0.55 8.43 8.04 3h4fB1 GLY 339 HA2 -0.01 0.09 0.15 -0.51 4.01 3.73 3h4fB1 GLY 339 HA3 -0.01 0.04 0.19 -0.51 4.01 3.73