============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 20 1.000 21.509 12.160 37.967 -99.200 -91.000 HIS 22 0.900 13.059 10.299 47.438 -99.200 -91.000 HIS 24 0.900 9.820 12.858 43.339 -99.200 -91.000 PHE 37 1.000 13.367 10.210 52.993 -99.200 -91.000 HIS 56 0.900 40.403 16.695 56.665 -99.200 -91.000 PHE 60 1.000 23.509 16.013 57.214 -99.200 -91.000 HIS 72 0.900 3.592 14.061 47.914 -99.200 -91.000 TYR 76 0.840 3.088 12.609 61.038 -99.200 -91.000 HIS 91 0.900 29.372 15.361 62.166 -99.200 -91.000 PHE 95 1.000 15.386 16.908 58.477 -99.200 -91.000 HIS 96 0.900 16.819 26.262 57.487 -99.200 -91.000 PHE 120 1.000 10.634 17.155 59.513 -99.200 -91.000 PHE 128 1.000 10.193 24.143 54.083 -99.200 -91.000 TYR 130 0.840 19.365 17.643 54.472 -99.200 -91.000 HIS 131 0.900 21.812 24.392 59.220 -99.200 -91.000 TRP 140 1.040 35.032 23.683 60.858 -99.200 -91.000 TRP6 140 1.020 35.468 21.839 62.273 -99.200 -91.000 HIS 141 0.900 30.127 19.979 62.432 -99.200 -91.000 HIS 159 0.900 -2.287 22.490 41.680 -99.200 -91.000 TYR 168 0.840 8.689 17.614 39.390 -99.200 -91.000 TYR 172 0.840 18.580 17.153 36.121 -99.200 -91.000 TYR 173 0.840 19.701 19.581 46.534 -99.200 -91.000 PHE 179 1.000 33.441 23.160 49.873 -99.200 -91.000 TYR 180 0.840 33.649 30.709 53.603 -99.200 -91.000 TYR 189 0.840 43.125 27.420 47.657 -99.200 -91.000 TYR 192 0.840 44.708 22.744 57.645 -99.200 -91.000 TYR 199 0.840 36.729 25.634 64.906 -99.200 -91.000 HIS 213 0.900 38.208 26.644 46.258 -99.200 -91.000 PHE 216 1.000 25.994 25.983 40.827 -99.200 -91.000 HIS 241 0.900 21.106 27.107 43.076 -99.200 -91.000 HIS 251 0.900 20.391 34.296 33.597 -99.200 -91.000 HIS 256 0.900 13.807 33.728 29.521 -99.200 -91.000 TYR 259 0.840 4.628 28.651 35.583 -99.200 -91.000 TRP 261 1.040 6.482 27.938 43.705 -99.200 -91.000 TRP6 261 1.020 6.767 26.500 41.850 -99.200 -91.000 PHE 266 1.000 6.796 23.822 46.318 -99.200 -91.000 TRP 277 1.040 15.919 31.257 40.231 -99.200 -91.000 TRP6 277 1.020 15.985 31.023 37.857 -99.200 -91.000 PHE 278 1.000 19.251 37.364 46.972 -99.200 -91.000 PHE 288 1.000 7.118 23.361 35.603 -99.200 -91.000 TYR 289 0.840 13.136 27.496 30.274 -99.200 -91.000 PHE 291 1.000 15.806 23.243 29.574 -99.200 -91.000 TYR 297 0.840 19.231 26.009 27.260 -99.200 -91.000 TYR 299 0.840 20.882 26.546 37.701 -99.200 -91.000 HIS 302 0.900 24.229 36.850 35.411 -99.200 -91.000 HIS 314 0.900 28.449 23.947 30.937 -99.200 -91.000 PHE 315 1.000 19.795 22.130 33.412 -99.200 -91.000 TRP 321 1.040 17.418 27.477 16.174 -99.200 -91.000 TRP6 321 1.020 18.459 28.095 18.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4hA1 THR 5 HA 0.00 0.03 0.16 -0.75 4.39 3.84 3h4hA1 THR 5 HB -0.00 -0.07 0.13 -0.04 4.32 4.34 3h4hA1 THR 5 HG23 0.00 0.03 0.04 -0.04 1.22 1.26 3h4hA1 ALA 6 H -0.01 0.13 0.10 -0.55 8.40 8.08 3h4hA1 ALA 6 HA -0.02 0.12 0.43 -0.75 4.34 4.12 3h4hA1 ALA 6 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3h4hA1 ALA 7 H -0.01 0.07 -0.08 -0.55 8.40 7.82 3h4hA1 ALA 7 HA -0.02 0.11 0.39 -0.75 4.34 4.06 3h4hA1 ALA 7 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 3h4hA1 GLU 8 H -0.01 0.03 -0.33 -0.55 8.60 7.74 3h4hA1 GLU 8 HA -0.02 0.04 0.30 -0.75 4.29 3.86 3h4hA1 GLU 8 HB2 -0.00 0.25 0.09 -0.04 2.09 2.39 3h4hA1 GLU 8 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 3h4hA1 GLU 8 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 3h4hA1 GLU 8 HG3 -0.00 -0.17 -0.00 -0.04 2.34 2.13 3h4hA1 ILE 9 H -0.04 0.48 -0.13 -0.55 8.25 8.01 3h4hA1 ILE 9 HA -0.14 0.05 0.39 -0.75 4.18 3.72 3h4hA1 ILE 9 HB -0.09 0.04 0.09 -0.04 1.89 1.88 3h4hA1 ILE 9 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.36 3h4hA1 ILE 9 HG13 -0.02 0.22 0.08 -0.04 1.21 1.45 3h4hA1 ILE 9 HG23 -0.34 -0.01 -0.13 -0.04 0.93 0.41 3h4hA1 ILE 9 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 3h4hA1 ALA 10 H -0.06 0.40 -0.19 -0.55 8.40 8.00 3h4hA1 ALA 10 HA -0.08 -0.01 0.35 -0.75 4.34 3.84 3h4hA1 ALA 10 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 3h4hA1 ALA 11 H -0.05 0.48 -0.30 -0.55 8.40 7.98 3h4hA1 ALA 11 HA -0.04 0.03 0.49 -0.75 4.34 4.07 3h4hA1 ALA 11 HB3 -0.02 -0.04 0.06 -0.04 1.41 1.36 3h4hA1 LEU 12 H -0.07 0.36 -0.36 -0.55 8.37 7.76 3h4hA1 LEU 12 HA -0.03 0.02 0.45 -0.75 4.35 4.04 3h4hA1 LEU 12 HB2 -0.11 0.09 0.06 -0.04 1.64 1.64 3h4hA1 LEU 12 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.55 3h4hA1 LEU 12 HG -0.04 0.20 0.05 -0.04 1.64 1.81 3h4hA1 LEU 12 HD13 0.00 -0.05 -0.13 -0.04 0.93 0.72 3h4hA1 LEU 12 HD23 0.02 0.06 -0.01 -0.04 0.89 0.92 3h4hA1 PRO 13 HA -0.03 0.03 0.55 -0.51 4.44 4.48 3h4hA1 PRO 13 HB2 -0.02 0.01 -0.05 -0.04 2.28 2.17 3h4hA1 PRO 13 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.07 3h4hA1 PRO 13 HG2 -0.01 0.06 0.12 -0.04 2.03 2.16 3h4hA1 PRO 13 HG3 -0.01 -0.02 0.09 -0.04 2.03 2.05 3h4hA1 PRO 13 HD2 -0.01 0.27 0.31 -0.04 3.68 4.20 3h4hA1 PRO 13 HD3 -0.02 0.10 0.24 -0.04 3.65 3.93 3h4hA1 ARG 14 H -0.04 0.13 0.26 -0.55 8.46 8.25 3h4hA1 ARG 14 HA -0.06 0.27 0.97 -0.75 4.34 4.77 3h4hA1 ARG 14 HB2 -0.05 -0.02 0.16 -0.04 1.90 1.94 3h4hA1 ARG 14 HB3 -0.06 -0.06 -0.00 -0.04 1.80 1.63 3h4hA1 ARG 14 HG2 -0.06 -0.07 -0.02 -0.04 1.67 1.49 3h4hA1 ARG 14 HG3 -0.07 0.02 0.04 -0.04 1.67 1.61 3h4hA1 ARG 14 HD2 -0.07 0.09 -0.36 -0.04 3.22 2.83 3h4hA1 ARG 14 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 3h4hA1 GLN 15 H -0.09 0.67 0.32 -0.55 8.47 8.83 3h4hA1 GLN 15 HA -0.07 0.09 0.88 -0.75 4.36 4.50 3h4hA1 GLN 15 HB2 -0.05 0.03 -0.19 -0.04 2.15 1.90 3h4hA1 GLN 15 HB3 -0.08 -0.03 0.05 -0.04 2.02 1.92 3h4hA1 GLN 15 HG2 -0.10 0.12 -0.36 -0.04 2.40 2.02 3h4hA1 GLN 15 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.30 3h4hA1 GLN 15 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 3h4hA1 GLN 15 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 3h4hA1 LYS 16 H -0.09 0.12 0.15 -0.55 8.42 8.05 3h4hA1 LYS 16 HA -0.21 0.18 0.79 -0.75 4.32 4.32 3h4hA1 LYS 16 HB2 -0.08 -0.03 0.10 -0.04 1.87 1.82 3h4hA1 LYS 16 HB3 -0.09 0.05 -0.01 -0.04 1.79 1.69 3h4hA1 LYS 16 HG2 -0.09 0.02 -0.02 -0.04 1.46 1.33 3h4hA1 LYS 16 HG3 -0.07 -0.03 0.02 -0.04 1.46 1.34 3h4hA1 LYS 16 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3h4hA1 LYS 16 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 3h4hA1 LYS 16 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 3h4hA1 LYS 16 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3h4hA1 VAL 17 H -0.35 0.62 0.39 -0.55 8.24 8.36 3h4hA1 VAL 17 HA -0.14 0.13 0.98 -0.75 4.13 4.35 3h4hA1 VAL 17 HB -0.78 0.00 0.09 -0.04 2.12 1.38 3h4hA1 VAL 17 HG13 -0.45 -0.00 -0.12 -0.04 0.97 0.36 3h4hA1 VAL 17 HG23 -0.26 0.02 -0.14 -0.04 0.95 0.53 3h4hA1 GLU 18 H -0.03 0.14 0.17 -0.55 8.60 8.33 3h4hA1 GLU 18 HA 0.02 0.08 0.88 -0.75 4.29 4.52 3h4hA1 GLU 18 HB2 0.04 -0.03 0.17 -0.04 2.09 2.22 3h4hA1 GLU 18 HB3 0.04 0.09 0.08 -0.04 1.99 2.16 3h4hA1 GLU 18 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 3h4hA1 GLU 18 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3h4hA1 LEU 19 H 0.09 0.11 0.20 -0.55 8.37 8.22 3h4hA1 LEU 19 HA 0.18 0.07 0.57 -0.75 4.35 4.42 3h4hA1 LEU 19 HB2 0.11 -0.02 0.14 -0.04 1.64 1.84 3h4hA1 LEU 19 HB3 0.13 0.09 0.04 -0.04 1.64 1.86 3h4hA1 LEU 19 HG 0.25 -0.02 -0.01 -0.04 1.64 1.83 3h4hA1 LEU 19 HD13 0.10 0.02 0.02 -0.04 0.93 1.03 3h4hA1 LEU 19 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.82 3h4hA1 VAL 20 H 0.20 0.21 0.19 -0.55 8.24 8.29 3h4hA1 VAL 20 HA 0.11 0.16 0.72 -0.75 4.13 4.37 3h4hA1 VAL 20 HB 0.13 0.01 -0.01 -0.04 2.12 2.21 3h4hA1 VAL 20 HG13 0.12 0.01 -0.20 -0.04 0.97 0.87 3h4hA1 VAL 20 HG23 0.21 0.05 -0.54 -0.04 0.95 0.62 3h4hA1 ASP 21 H 0.13 0.08 0.08 -0.55 8.40 8.15 3h4hA1 ASP 21 HA 0.14 0.12 0.48 -0.75 4.63 4.61 3h4hA1 ASP 21 HB2 0.14 -0.07 0.10 -0.04 2.71 2.84 3h4hA1 ASP 21 HB3 0.11 0.17 0.04 -0.04 2.70 2.98 3h4hA1 PRO 22 HA 0.11 0.11 0.50 -0.51 4.44 4.65 3h4hA1 PRO 22 HB2 -0.06 0.03 0.02 -0.04 2.28 2.23 3h4hA1 PRO 22 HB3 -0.10 0.04 0.14 -0.04 2.02 2.07 3h4hA1 PRO 22 HG2 0.10 0.25 -0.18 -0.04 2.03 2.15 3h4hA1 PRO 22 HG3 0.28 -0.11 0.02 -0.04 2.03 2.19 3h4hA1 PRO 22 HD2 0.10 0.13 0.12 -0.04 3.68 3.98 3h4hA1 PRO 22 HD3 0.15 0.07 0.18 -0.04 3.65 4.01 3h4hA1 PRO 23 HA -0.09 0.22 0.50 -0.51 4.44 4.56 3h4hA1 PRO 23 HB2 -0.21 -0.16 0.13 -0.04 2.28 2.01 3h4hA1 PRO 23 HB3 -0.28 0.05 0.14 -0.04 2.02 1.88 3h4hA1 PRO 23 HG2 -0.95 -0.02 0.01 -0.04 2.03 1.04 3h4hA1 PRO 23 HG3 -0.45 0.07 0.10 -0.04 2.03 1.70 3h4hA1 PRO 23 HD2 -0.17 0.08 0.17 -0.04 3.68 3.72 3h4hA1 PRO 23 HD3 -0.14 0.16 0.42 -0.04 3.65 4.05 3h4hA1 PHE 24 H 0.09 0.34 0.12 -0.55 8.34 8.34 3h4hA1 PHE 24 HA 0.08 0.10 0.66 -0.75 4.62 4.70 3h4hA1 PHE 24 HB2 0.08 0.16 0.04 -0.04 3.15 3.39 3h4hA1 PHE 24 HB3 0.06 -0.04 0.10 -0.04 3.06 3.14 3h4hA1 PHE 24 HD2 0.06 0.09 0.01 -0.04 7.28 7.40 3h4hA1 PHE 24 HE2 0.10 0.01 0.02 -0.04 7.38 7.47 3h4hA1 PHE 24 HZ 0.07 0.04 0.00 -0.04 7.32 7.39 3h4hA1 VAL 25 H 0.20 0.22 0.20 -0.55 8.24 8.30 3h4hA1 VAL 25 HA 0.11 0.16 0.85 -0.75 4.13 4.50 3h4hA1 VAL 25 HB 0.09 -0.01 0.01 -0.04 2.12 2.16 3h4hA1 VAL 25 HG13 -0.18 0.06 -0.14 -0.04 0.97 0.67 3h4hA1 VAL 25 HG23 0.03 0.01 -0.32 -0.04 0.95 0.63 3h4hA1 HIS 26 H 0.11 0.16 0.12 -0.55 8.41 8.26 3h4hA1 HIS 26 HA 0.13 0.04 0.40 -0.75 4.63 4.45 3h4hA1 HIS 26 HB2 0.15 0.12 0.18 -0.04 3.26 3.67 3h4hA1 HIS 26 HB3 0.15 -0.11 0.19 -0.04 3.20 3.38 3h4hA1 HIS 26 HD2 0.11 0.22 0.15 -0.04 6.97 7.40 3h4hA1 HIS 26 HE1 0.21 0.16 0.02 -0.04 7.75 8.09 3h4hA1 ALA 27 H 0.27 0.10 0.17 -0.55 8.40 8.40 3h4hA1 ALA 27 HA 0.11 0.03 0.46 -0.75 4.34 4.19 3h4hA1 ALA 27 HB3 0.11 -0.01 0.11 -0.04 1.41 1.59 3h4hA1 HIS 28 H -0.09 0.25 0.24 -0.55 8.41 8.26 3h4hA1 HIS 28 HA 0.13 0.08 0.48 -0.75 4.63 4.57 3h4hA1 HIS 28 HB2 0.10 0.01 -0.03 -0.04 3.26 3.31 3h4hA1 HIS 28 HB3 0.07 0.12 -0.27 -0.04 3.20 3.08 3h4hA1 HIS 28 HD2 0.06 0.08 -0.50 -0.04 6.97 6.56 3h4hA1 HIS 28 HE1 0.04 -0.02 -0.13 -0.04 7.75 7.60 3h4hA1 SER 29 H 0.25 0.23 0.08 -0.55 8.46 8.47 3h4hA1 SER 29 HA -0.04 0.14 0.92 -0.75 4.49 4.75 3h4hA1 SER 29 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 3h4hA1 SER 29 HB3 0.02 -0.03 -0.03 -0.04 3.93 3.84 3h4hA1 GLN 30 H -0.05 0.11 0.09 -0.55 8.47 8.07 3h4hA1 GLN 30 HA 0.14 0.10 0.51 -0.75 4.36 4.36 3h4hA1 GLN 30 HB2 -0.15 -0.02 0.14 -0.04 2.15 2.08 3h4hA1 GLN 30 HB3 -0.14 -0.04 0.05 -0.04 2.02 1.85 3h4hA1 GLN 30 HG2 -0.32 -0.00 -0.01 -0.04 2.40 2.02 3h4hA1 GLN 30 HG3 -0.28 0.03 -0.04 -0.04 2.39 2.05 3h4hA1 GLN 30 HE21 -0.62 0.52 0.10 -0.04 6.97 6.92 3h4hA1 GLN 30 HE22 -0.50 0.00 -0.01 -0.04 7.69 7.14 3h4hA1 VAL 31 H -0.02 -0.00 -0.05 -0.55 8.24 7.62 3h4hA1 VAL 31 HA -0.02 0.18 0.55 -0.75 4.13 4.09 3h4hA1 VAL 31 HB -0.05 -0.09 0.00 -0.04 2.12 1.94 3h4hA1 VAL 31 HG13 -0.05 0.05 -0.09 -0.04 0.97 0.84 3h4hA1 VAL 31 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 3h4hA1 ALA 32 H -0.23 0.85 0.29 -0.55 8.40 8.76 3h4hA1 ALA 32 HA -0.74 -0.01 0.27 -0.75 4.34 3.11 3h4hA1 ALA 32 HB3 -0.39 0.00 0.03 -0.04 1.41 1.01 3h4hA1 GLU 33 H -0.15 0.12 0.08 -0.55 8.60 8.11 3h4hA1 GLU 33 HA -0.06 0.03 0.60 -0.75 4.29 4.11 3h4hA1 GLU 33 HB2 -0.03 0.01 0.17 -0.04 2.09 2.20 3h4hA1 GLU 33 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.94 3h4hA1 GLU 33 HG2 -0.04 0.07 -0.05 -0.04 2.34 2.27 3h4hA1 GLU 33 HG3 -0.03 0.01 0.08 -0.04 2.34 2.36 3h4hA1 GLY 34 H -0.05 0.22 0.15 -0.55 8.43 8.20 3h4hA1 GLY 34 HA2 -0.03 -0.04 0.28 -0.51 4.01 3.71 3h4hA1 GLY 34 HA3 -0.03 0.05 0.52 -0.51 4.01 4.05 3h4hA1 GLY 35 H -0.02 0.07 0.12 -0.55 8.43 8.07 3h4hA1 GLY 35 HA2 -0.01 0.10 0.52 -0.51 4.01 4.11 3h4hA1 GLY 35 HA3 -0.00 0.00 0.31 -0.51 4.01 3.81 3h4hA1 PRO 36 HA 0.03 0.00 0.33 -0.51 4.44 4.29 3h4hA1 PRO 36 HB2 0.11 -0.02 0.00 -0.04 2.28 2.33 3h4hA1 PRO 36 HB3 0.07 0.34 0.07 -0.04 2.02 2.45 3h4hA1 PRO 36 HG2 0.04 -0.01 0.05 -0.04 2.03 2.07 3h4hA1 PRO 36 HG3 0.01 0.05 0.02 -0.04 2.03 2.08 3h4hA1 PRO 36 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 3h4hA1 PRO 36 HD3 0.01 0.08 0.18 -0.04 3.65 3.87 3h4hA1 LYS 37 H 0.06 0.10 0.30 -0.55 8.42 8.32 3h4hA1 LYS 37 HA 0.02 0.29 0.90 -0.75 4.32 4.78 3h4hA1 LYS 37 HB2 0.02 -0.11 -0.06 -0.04 1.87 1.68 3h4hA1 LYS 37 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 3h4hA1 LYS 37 HG2 0.01 0.19 -0.41 -0.04 1.46 1.20 3h4hA1 LYS 37 HG3 0.02 -0.06 -0.06 -0.04 1.46 1.32 3h4hA1 LYS 37 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 3h4hA1 LYS 37 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 3h4hA1 LYS 37 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.84 3h4hA1 LYS 37 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 3h4hA1 VAL 38 H -0.02 0.85 0.28 -0.55 8.24 8.81 3h4hA1 VAL 38 HA 0.04 0.09 0.94 -0.75 4.13 4.45 3h4hA1 VAL 38 HB -0.07 -0.01 0.17 -0.04 2.12 2.17 3h4hA1 VAL 38 HG13 -0.08 -0.03 -0.22 -0.04 0.97 0.61 3h4hA1 VAL 38 HG23 -0.17 0.01 -0.09 -0.04 0.95 0.66 3h4hA1 VAL 39 H -0.05 0.83 0.31 -0.55 8.24 8.78 3h4hA1 VAL 39 HA -0.18 0.20 0.74 -0.75 4.13 4.15 3h4hA1 VAL 39 HB -0.03 -0.06 0.20 -0.04 2.12 2.19 3h4hA1 VAL 39 HG13 -0.40 0.03 -0.06 -0.04 0.97 0.50 3h4hA1 VAL 39 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 3h4hA1 GLU 40 H -0.33 0.77 0.38 -0.55 8.60 8.88 3h4hA1 GLU 40 HA -0.16 0.30 0.91 -0.75 4.29 4.60 3h4hA1 GLU 40 HB2 -0.17 -0.09 -0.01 -0.04 2.09 1.78 3h4hA1 GLU 40 HB3 -0.11 0.01 -0.01 -0.04 1.99 1.84 3h4hA1 GLU 40 HG2 -0.08 0.03 -0.12 -0.04 2.34 2.13 3h4hA1 GLU 40 HG3 -0.11 0.03 -0.29 -0.04 2.34 1.92 3h4hA1 PHE 41 H 0.06 0.59 0.40 -0.55 8.34 8.84 3h4hA1 PHE 41 HA -0.05 0.21 0.95 -0.75 4.62 4.97 3h4hA1 PHE 41 HB2 -0.04 -0.06 -0.03 -0.04 3.15 2.98 3h4hA1 PHE 41 HB3 -0.03 0.03 -0.02 -0.04 3.06 2.99 3h4hA1 PHE 41 HD2 -0.10 0.01 -0.11 -0.04 7.28 7.04 3h4hA1 PHE 41 HE2 -0.36 0.01 -0.12 -0.04 7.38 6.87 3h4hA1 PHE 41 HZ -0.02 0.12 -0.07 -0.04 7.32 7.32 3h4hA1 THR 42 H 0.14 0.30 0.25 -0.55 8.28 8.42 3h4hA1 THR 42 HA 0.08 0.33 1.01 -0.75 4.39 5.05 3h4hA1 THR 42 HB 0.05 -0.03 0.13 -0.04 4.32 4.43 3h4hA1 THR 42 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.12 3h4hA1 MET 43 H 0.08 0.67 0.33 -0.55 8.47 9.01 3h4hA1 MET 43 HA 0.09 0.13 0.74 -0.75 4.52 4.72 3h4hA1 MET 43 HB2 0.10 -0.02 0.04 -0.04 2.15 2.23 3h4hA1 MET 43 HB3 0.16 -0.07 -0.03 -0.04 2.03 2.05 3h4hA1 MET 43 HG2 0.07 0.13 0.00 -0.04 2.63 2.79 3h4hA1 MET 43 HG3 0.02 -0.06 -0.35 -0.04 2.56 2.13 3h4hA1 MET 43 HE3 -0.48 -0.02 -0.16 -0.04 2.10 1.40 3h4hA1 VAL 44 H 0.07 0.21 0.18 -0.55 8.24 8.15 3h4hA1 VAL 44 HA 0.05 0.18 0.94 -0.75 4.13 4.55 3h4hA1 VAL 44 HB 0.04 -0.00 0.10 -0.04 2.12 2.22 3h4hA1 VAL 44 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 3h4hA1 VAL 44 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 3h4hA1 ILE 45 H 0.01 0.71 0.38 -0.55 8.25 8.80 3h4hA1 ILE 45 HA -0.09 0.08 0.68 -0.75 4.18 4.09 3h4hA1 ILE 45 HB -0.11 0.02 0.20 -0.04 1.89 1.96 3h4hA1 ILE 45 HG12 -0.37 -0.03 -0.14 -0.04 1.49 0.91 3h4hA1 ILE 45 HG13 0.01 -0.05 -0.10 -0.04 1.21 1.03 3h4hA1 ILE 45 HG23 -0.63 -0.03 -0.32 -0.04 0.93 -0.08 3h4hA1 ILE 45 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.62 3h4hA1 GLU 46 H -0.10 0.67 0.26 -0.55 8.60 8.88 3h4hA1 GLU 46 HA -0.03 0.15 0.96 -0.75 4.29 4.61 3h4hA1 GLU 46 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.16 3h4hA1 GLU 46 HB3 -0.02 0.07 -0.12 -0.04 1.99 1.88 3h4hA1 GLU 46 HG2 0.00 0.00 -0.11 -0.04 2.34 2.19 3h4hA1 GLU 46 HG3 0.00 -0.02 -0.32 -0.04 2.34 1.97 3h4hA1 GLU 47 H -0.02 0.13 0.09 -0.55 8.60 8.25 3h4hA1 GLU 47 HA -0.06 0.37 0.97 -0.75 4.29 4.82 3h4hA1 GLU 47 HB2 0.03 -0.03 0.21 -0.04 2.09 2.25 3h4hA1 GLU 47 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 3h4hA1 GLU 47 HG2 -0.01 0.10 0.05 -0.04 2.34 2.44 3h4hA1 GLU 47 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 3h4hA1 LYS 48 H -0.02 0.69 0.21 -0.55 8.42 8.74 3h4hA1 LYS 48 HA 0.01 0.02 0.54 -0.75 4.32 4.13 3h4hA1 LYS 48 HB2 -0.02 0.01 0.05 -0.04 1.87 1.86 3h4hA1 LYS 48 HB3 -0.01 0.07 -0.23 -0.04 1.79 1.58 3h4hA1 LYS 48 HG2 -0.03 -0.00 -0.29 -0.04 1.46 1.10 3h4hA1 LYS 48 HG3 -0.04 0.01 -0.35 -0.04 1.46 1.04 3h4hA1 LYS 48 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.56 3h4hA1 LYS 48 HD3 -0.01 -0.06 -0.12 -0.04 1.68 1.44 3h4hA1 LYS 48 HE2 -0.01 -0.07 -0.11 -0.04 2.99 2.76 3h4hA1 LYS 48 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.82 3h4hA1 LYS 49 H -0.07 0.11 0.17 -0.55 8.42 8.07 3h4hA1 LYS 49 HA -0.26 0.22 0.81 -0.75 4.32 4.34 3h4hA1 LYS 49 HB2 -0.12 -0.03 0.17 -0.04 1.87 1.84 3h4hA1 LYS 49 HB3 -0.18 0.03 -0.02 -0.04 1.79 1.58 3h4hA1 LYS 49 HG2 -0.82 -0.00 -0.08 -0.04 1.46 0.52 3h4hA1 LYS 49 HG3 -0.35 -0.06 0.02 -0.04 1.46 1.03 3h4hA1 LYS 49 HD2 -0.12 -0.01 -0.01 -0.04 1.69 1.50 3h4hA1 LYS 49 HD3 -0.18 0.04 -0.02 -0.04 1.68 1.48 3h4hA1 LYS 49 HE2 0.06 0.03 0.03 -0.04 2.99 3.07 3h4hA1 LYS 49 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.93 3h4hA1 ILE 50 H -0.17 0.63 0.50 -0.55 8.25 8.66 3h4hA1 ILE 50 HA -0.09 0.16 0.87 -0.75 4.18 4.37 3h4hA1 ILE 50 HB -0.09 0.10 0.08 -0.04 1.89 1.94 3h4hA1 ILE 50 HG12 -0.15 -0.02 0.11 -0.04 1.49 1.40 3h4hA1 ILE 50 HG13 -0.24 -0.09 -0.15 -0.04 1.21 0.68 3h4hA1 ILE 50 HG23 -0.05 0.02 -0.18 -0.04 0.93 0.68 3h4hA1 ILE 50 HD13 -0.04 0.05 -0.05 -0.04 0.88 0.79 3h4hA1 VAL 51 H -0.09 0.20 0.16 -0.55 8.24 7.95 3h4hA1 VAL 51 HA -0.16 0.31 0.85 -0.75 4.13 4.38 3h4hA1 VAL 51 HB -0.07 0.01 0.13 -0.04 2.12 2.15 3h4hA1 VAL 51 HG13 -0.08 -0.03 -0.09 -0.04 0.97 0.73 3h4hA1 VAL 51 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.74 3h4hA1 ILE 52 H -0.24 0.58 0.27 -0.55 8.25 8.31 3h4hA1 ILE 52 HA -0.14 0.35 0.98 -0.75 4.18 4.61 3h4hA1 ILE 52 HB -0.30 -0.06 0.06 -0.04 1.89 1.55 3h4hA1 ILE 52 HG12 -0.57 0.12 -0.18 -0.04 1.49 0.82 3h4hA1 ILE 52 HG13 -0.61 -0.07 -0.24 -0.04 1.21 0.25 3h4hA1 ILE 52 HG23 -0.63 0.08 -0.19 -0.04 0.93 0.14 3h4hA1 ILE 52 HD13 -1.14 -0.01 -0.17 -0.04 0.88 -0.48 3h4hA1 ASP 53 H -0.12 0.14 0.16 -0.55 8.40 8.03 3h4hA1 ASP 53 HA -0.03 0.21 0.66 -0.75 4.63 4.72 3h4hA1 ASP 53 HB2 0.03 -0.01 0.22 -0.04 2.71 2.92 3h4hA1 ASP 53 HB3 0.09 0.20 -0.05 -0.04 2.70 2.90 3h4hA1 ASP 54 H -0.01 0.23 0.15 -0.55 8.40 8.22 3h4hA1 ASP 54 HA -0.02 0.25 0.89 -0.75 4.63 5.00 3h4hA1 ASP 54 HB2 -0.01 0.02 0.19 -0.04 2.71 2.87 3h4hA1 ASP 54 HB3 -0.02 0.07 0.07 -0.04 2.70 2.78 3h4hA1 ALA 55 H 0.01 0.01 -0.31 -0.55 8.40 7.55 3h4hA1 ALA 55 HA 0.01 0.23 0.79 -0.75 4.34 4.62 3h4hA1 ALA 55 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 3h4hA1 GLY 56 H -0.03 0.26 -0.29 -0.55 8.43 7.83 3h4hA1 GLY 56 HA2 -0.04 0.07 0.25 -0.51 4.01 3.77 3h4hA1 GLY 56 HA3 -0.02 0.11 0.40 -0.51 4.01 3.99 3h4hA1 THR 57 H -0.07 -0.09 -0.20 -0.55 8.28 7.37 3h4hA1 THR 57 HA -0.07 0.12 0.46 -0.75 4.39 4.15 3h4hA1 THR 57 HB -0.32 -0.12 0.03 -0.04 4.32 3.88 3h4hA1 THR 57 HG23 -0.52 0.04 -0.14 -0.04 1.22 0.56 3h4hA1 GLU 58 H -0.10 0.18 0.21 -0.55 8.60 8.34 3h4hA1 GLU 58 HA -0.18 0.40 0.84 -0.75 4.29 4.59 3h4hA1 GLU 58 HB2 -0.08 0.07 0.03 -0.04 2.09 2.07 3h4hA1 GLU 58 HB3 -0.06 -0.04 0.12 -0.04 1.99 1.97 3h4hA1 GLU 58 HG2 -0.19 -0.01 -0.13 -0.04 2.34 1.96 3h4hA1 GLU 58 HG3 -0.14 0.02 -0.10 -0.04 2.34 2.09 3h4hA1 VAL 59 H -0.24 0.69 0.40 -0.55 8.24 8.54 3h4hA1 VAL 59 HA -0.09 0.11 0.66 -0.75 4.13 4.06 3h4hA1 VAL 59 HB -0.46 0.02 0.02 -0.04 2.12 1.66 3h4hA1 VAL 59 HG13 -0.09 -0.01 -0.35 -0.04 0.97 0.47 3h4hA1 VAL 59 HG23 -0.69 -0.01 -0.17 -0.04 0.95 0.05 3h4hA1 HIS 60 H 0.13 0.14 0.04 -0.55 8.41 8.18 3h4hA1 HIS 60 HA -0.04 0.11 0.68 -0.75 4.63 4.62 3h4hA1 HIS 60 HB2 0.00 -0.02 0.17 -0.04 3.26 3.37 3h4hA1 HIS 60 HB3 -0.04 0.01 0.01 -0.04 3.20 3.14 3h4hA1 HIS 60 HD2 0.12 -0.02 -0.12 -0.04 6.97 6.90 3h4hA1 HIS 60 HE1 0.05 0.18 -0.17 -0.04 7.75 7.76 3h4hA1 ALA 61 H -0.07 0.49 0.19 -0.55 8.40 8.47 3h4hA1 ALA 61 HA -0.02 0.28 0.66 -0.75 4.34 4.51 3h4hA1 ALA 61 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.34 3h4hA1 MET 62 H -0.10 0.65 0.10 -0.55 8.47 8.58 3h4hA1 MET 62 HA -0.17 0.06 0.79 -0.75 4.52 4.44 3h4hA1 MET 62 HB2 -0.25 0.04 0.11 -0.04 2.15 2.01 3h4hA1 MET 62 HB3 -0.25 -0.07 -0.01 -0.04 2.03 1.65 3h4hA1 MET 62 HG2 -0.23 -0.06 -0.10 -0.04 2.63 2.20 3h4hA1 MET 62 HG3 -0.36 0.13 -0.24 -0.04 2.56 2.05 3h4hA1 MET 62 HE3 -1.78 -0.01 -0.10 -0.04 2.10 0.18 3h4hA1 ALA 63 H -0.17 0.57 0.03 -0.55 8.40 8.27 3h4hA1 ALA 63 HA -0.08 0.28 0.81 -0.75 4.34 4.59 3h4hA1 ALA 63 HB3 -0.01 0.04 -0.34 -0.04 1.41 1.05 3h4hA1 PHE 64 H -0.03 0.22 0.16 -0.55 8.34 8.14 3h4hA1 PHE 64 HA -0.00 -0.01 0.53 -0.75 4.62 4.38 3h4hA1 PHE 64 HB2 0.13 0.04 0.17 -0.04 3.15 3.45 3h4hA1 PHE 64 HB3 0.11 0.03 -0.07 -0.04 3.06 3.09 3h4hA1 PHE 64 HD2 0.06 0.01 -0.12 -0.04 7.28 7.18 3h4hA1 PHE 64 HE2 0.04 0.04 -0.27 -0.04 7.38 7.15 3h4hA1 PHE 64 HZ 0.01 0.10 -0.12 -0.04 7.32 7.27 3h4hA1 ASN 65 H 0.14 0.35 0.19 -0.55 8.53 8.67 3h4hA1 ASN 65 HA 0.09 -0.02 0.47 -0.75 4.76 4.54 3h4hA1 ASN 65 HB2 0.14 -0.09 -0.21 -0.04 2.88 2.68 3h4hA1 ASN 65 HB3 0.13 0.15 0.16 -0.04 2.79 3.19 3h4hA1 ASN 65 HD21 0.09 -0.03 -0.02 -0.04 7.03 7.04 3h4hA1 ASN 65 HD22 0.11 0.06 -0.02 -0.04 7.74 7.84 3h4hA1 GLY 66 H 0.04 0.32 -0.50 -0.55 8.43 7.75 3h4hA1 GLY 66 HA2 0.01 -0.03 0.23 -0.51 4.01 3.71 3h4hA1 GLY 66 HA3 0.03 0.04 0.35 -0.51 4.01 3.92 3h4hA1 THR 67 H 0.08 0.36 -0.45 -0.55 8.28 7.73 3h4hA1 THR 67 HA 0.04 0.17 0.92 -0.75 4.39 4.76 3h4hA1 THR 67 HB 0.06 0.07 -0.03 -0.04 4.32 4.37 3h4hA1 THR 67 HG23 0.07 -0.00 -0.17 -0.04 1.22 1.08 3h4hA1 VAL 68 H 0.04 0.23 0.02 -0.55 8.24 7.98 3h4hA1 VAL 68 HA 0.04 0.12 0.68 -0.75 4.13 4.22 3h4hA1 VAL 68 HB 0.07 0.01 0.09 -0.04 2.12 2.24 3h4hA1 VAL 68 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 3h4hA1 VAL 68 HG23 0.06 0.03 -0.15 -0.04 0.95 0.86 3h4hA1 PRO 69 HA 0.01 0.15 0.46 -0.51 4.44 4.55 3h4hA1 PRO 69 HB2 0.09 0.12 0.15 -0.04 2.28 2.60 3h4hA1 PRO 69 HB3 -0.07 -0.11 0.08 -0.04 2.02 1.87 3h4hA1 PRO 69 HG2 -0.12 0.14 -0.03 -0.04 2.03 1.98 3h4hA1 PRO 69 HG3 -0.59 -0.19 0.11 -0.04 2.03 1.33 3h4hA1 PRO 69 HD2 -0.11 0.17 0.34 -0.04 3.68 4.03 3h4hA1 PRO 69 HD3 -0.15 -0.04 0.33 -0.04 3.65 3.75 3h4hA1 GLY 70 H 0.10 0.46 0.30 -0.55 8.43 8.75 3h4hA1 GLY 70 HA2 0.20 0.28 0.60 -0.51 4.01 4.58 3h4hA1 GLY 70 HA3 0.29 -0.14 0.29 -0.51 4.01 3.94 3h4hA1 PRO 71 HA 0.22 0.11 0.39 -0.51 4.44 4.65 3h4hA1 PRO 71 HB2 0.12 0.05 -0.07 -0.04 2.28 2.34 3h4hA1 PRO 71 HB3 0.15 0.15 0.07 -0.04 2.02 2.34 3h4hA1 PRO 71 HG2 0.08 -0.05 -0.07 -0.04 2.03 1.94 3h4hA1 PRO 71 HG3 0.11 0.00 -0.01 -0.04 2.03 2.09 3h4hA1 PRO 71 HD2 0.22 -0.03 0.06 -0.04 3.68 3.88 3h4hA1 PRO 71 HD3 0.17 0.24 0.13 -0.04 3.65 4.15 3h4hA1 LEU 72 H 0.13 0.19 0.16 -0.55 8.37 8.31 3h4hA1 LEU 72 HA -0.19 0.35 0.71 -0.75 4.35 4.47 3h4hA1 LEU 72 HB2 -0.28 -0.00 0.03 -0.04 1.64 1.35 3h4hA1 LEU 72 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.54 3h4hA1 LEU 72 HG -0.19 0.07 -0.27 -0.04 1.64 1.21 3h4hA1 LEU 72 HD13 -0.55 0.03 -0.36 -0.04 0.93 -0.00 3h4hA1 LEU 72 HD23 -0.16 -0.02 -0.21 -0.04 0.89 0.46 3h4hA1 MET 73 H -0.07 0.35 0.34 -0.55 8.47 8.54 3h4hA1 MET 73 HA -0.07 0.13 0.77 -0.75 4.52 4.60 3h4hA1 MET 73 HB2 -0.28 -0.04 0.07 -0.04 2.15 1.87 3h4hA1 MET 73 HB3 -0.89 0.01 -0.09 -0.04 2.03 1.02 3h4hA1 MET 73 HG2 -1.53 0.01 -0.09 -0.04 2.63 0.99 3h4hA1 MET 73 HG3 -0.39 0.10 -0.25 -0.04 2.56 1.98 3h4hA1 MET 73 HE3 -0.54 0.01 -0.16 -0.04 2.10 1.38 3h4hA1 VAL 74 H 0.73 0.24 0.06 -0.55 8.24 8.71 3h4hA1 VAL 74 HA -0.05 0.29 1.14 -0.75 4.13 4.76 3h4hA1 VAL 74 HB -0.25 0.02 -0.02 -0.04 2.12 1.83 3h4hA1 VAL 74 HG13 -0.36 -0.00 -0.15 -0.04 0.97 0.42 3h4hA1 VAL 74 HG23 -0.46 -0.01 -0.30 -0.04 0.95 0.14 3h4hA1 VAL 75 H -0.03 0.66 0.37 -0.55 8.24 8.70 3h4hA1 VAL 75 HA 0.09 0.16 0.67 -0.75 4.13 4.30 3h4hA1 VAL 75 HB 0.02 -0.04 0.10 -0.04 2.12 2.17 3h4hA1 VAL 75 HG13 0.14 -0.01 -0.26 -0.04 0.97 0.80 3h4hA1 VAL 75 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.64 3h4hA1 HIS 76 H 0.12 0.14 0.13 -0.55 8.41 8.26 3h4hA1 HIS 76 HA 0.04 0.24 1.00 -0.75 4.63 5.16 3h4hA1 HIS 76 HB2 0.01 -0.05 0.00 -0.04 3.26 3.19 3h4hA1 HIS 76 HB3 0.02 0.03 -0.05 -0.04 3.20 3.14 3h4hA1 HIS 76 HD2 0.02 0.26 -0.25 -0.04 6.97 6.95 3h4hA1 HIS 76 HE1 0.09 0.05 -0.13 -0.04 7.75 7.71 3h4hA1 GLN 77 H 0.12 0.52 0.09 -0.55 8.47 8.65 3h4hA1 GLN 77 HA 0.02 0.21 0.30 -0.75 4.36 4.13 3h4hA1 GLN 77 HB2 0.08 -0.00 -0.01 -0.04 2.15 2.18 3h4hA1 GLN 77 HB3 0.06 -0.13 0.09 -0.04 2.02 2.00 3h4hA1 GLN 77 HG2 0.00 0.04 -0.08 -0.04 2.40 2.33 3h4hA1 GLN 77 HG3 0.04 -0.01 -0.32 -0.04 2.39 2.06 3h4hA1 GLN 77 HE21 0.05 -0.03 0.03 -0.04 6.97 6.99 3h4hA1 GLN 77 HE22 0.08 -0.03 0.00 -0.04 7.69 7.70 3h4hA1 ASP 78 H -0.07 0.73 0.21 -0.55 8.40 8.72 3h4hA1 ASP 78 HA -0.19 -0.05 0.20 -0.75 4.63 3.83 3h4hA1 ASP 78 HB2 -0.03 0.14 -0.08 -0.04 2.71 2.70 3h4hA1 ASP 78 HB3 -0.07 -0.04 0.13 -0.04 2.70 2.67 3h4hA1 ASP 79 H -0.04 0.52 -0.47 -0.55 8.40 7.86 3h4hA1 ASP 79 HA -0.00 0.01 0.84 -0.75 4.63 4.71 3h4hA1 ASP 79 HB2 -0.03 0.09 0.12 -0.04 2.71 2.85 3h4hA1 ASP 79 HB3 -0.01 0.12 0.16 -0.04 2.70 2.93 3h4hA1 TYR 80 H 0.17 0.70 0.39 -0.55 8.29 9.00 3h4hA1 TYR 80 HA -0.25 0.19 0.99 -0.75 4.56 4.73 3h4hA1 TYR 80 HB2 -0.12 -0.05 0.09 -0.04 3.06 2.95 3h4hA1 TYR 80 HB3 -0.16 -0.01 -0.10 -0.04 2.98 2.67 3h4hA1 TYR 80 HD2 -0.07 -0.01 -0.26 -0.04 7.15 6.77 3h4hA1 TYR 80 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 3h4hA1 LEU 81 H -0.67 0.51 0.24 -0.55 8.37 7.90 3h4hA1 LEU 81 HA -0.14 0.29 0.96 -0.75 4.35 4.71 3h4hA1 LEU 81 HB2 -0.56 -0.02 -0.03 -0.04 1.64 0.99 3h4hA1 LEU 81 HB3 -1.31 -0.07 0.07 -0.04 1.64 0.29 3h4hA1 LEU 81 HG 0.19 0.09 -0.07 -0.04 1.64 1.81 3h4hA1 LEU 81 HD13 -0.23 -0.01 -0.17 -0.04 0.93 0.48 3h4hA1 LEU 81 HD23 -0.17 -0.01 -0.32 -0.04 0.89 0.36 3h4hA1 GLU 82 H -0.06 0.83 0.21 -0.55 8.60 9.04 3h4hA1 GLU 82 HA -0.05 0.32 1.13 -0.75 4.29 4.94 3h4hA1 GLU 82 HB2 -0.06 -0.04 -0.18 -0.04 2.09 1.77 3h4hA1 GLU 82 HB3 -0.06 -0.03 -0.00 -0.04 1.99 1.86 3h4hA1 GLU 82 HG2 -0.02 -0.04 -0.28 -0.04 2.34 1.96 3h4hA1 GLU 82 HG3 -0.02 0.05 -0.27 -0.04 2.34 2.06 3h4hA1 LEU 83 H 0.04 0.57 0.21 -0.55 8.37 8.64 3h4hA1 LEU 83 HA 0.13 0.22 0.83 -0.75 4.35 4.78 3h4hA1 LEU 83 HB2 0.17 -0.02 -0.09 -0.04 1.64 1.66 3h4hA1 LEU 83 HB3 0.19 -0.03 0.07 -0.04 1.64 1.83 3h4hA1 LEU 83 HG 0.10 -0.03 -0.66 -0.04 1.64 1.00 3h4hA1 LEU 83 HD13 0.07 0.04 -0.25 -0.04 0.93 0.75 3h4hA1 LEU 83 HD23 0.07 -0.01 -0.20 -0.04 0.89 0.70 3h4hA1 THR 84 H 0.07 0.69 0.43 -0.55 8.28 8.91 3h4hA1 THR 84 HA 0.05 0.27 1.10 -0.75 4.39 5.06 3h4hA1 THR 84 HB 0.04 -0.08 0.27 -0.04 4.32 4.52 3h4hA1 THR 84 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 3h4hA1 LEU 85 H 0.07 0.67 0.28 -0.55 8.37 8.85 3h4hA1 LEU 85 HA 0.09 0.25 0.98 -0.75 4.35 4.92 3h4hA1 LEU 85 HB2 0.10 -0.03 -0.14 -0.04 1.64 1.53 3h4hA1 LEU 85 HB3 0.09 -0.01 0.04 -0.04 1.64 1.72 3h4hA1 LEU 85 HG 0.12 0.02 -0.32 -0.04 1.64 1.43 3h4hA1 LEU 85 HD13 0.25 0.03 -0.10 -0.04 0.93 1.06 3h4hA1 LEU 85 HD23 0.16 0.02 -0.27 -0.04 0.89 0.76 3h4hA1 ILE 86 H 0.08 0.58 0.40 -0.55 8.25 8.76 3h4hA1 ILE 86 HA 0.05 0.17 0.97 -0.75 4.18 4.61 3h4hA1 ILE 86 HB 0.05 -0.05 0.12 -0.04 1.89 1.96 3h4hA1 ILE 86 HG12 0.04 0.02 -0.16 -0.04 1.49 1.35 3h4hA1 ILE 86 HG13 0.05 -0.06 -0.51 -0.04 1.21 0.65 3h4hA1 ILE 86 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.75 3h4hA1 ILE 86 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 3h4hA1 ASN 87 H 0.05 0.76 0.30 -0.55 8.53 9.10 3h4hA1 ASN 87 HA 0.04 0.14 0.97 -0.75 4.76 5.16 3h4hA1 ASN 87 HB2 0.10 -0.03 -0.09 -0.04 2.88 2.82 3h4hA1 ASN 87 HB3 0.08 0.12 0.04 -0.04 2.79 2.98 3h4hA1 ASN 87 HD21 0.17 0.41 -0.00 -0.04 7.03 7.57 3h4hA1 ASN 87 HD22 0.12 0.24 -0.33 -0.04 7.74 7.73 3h4hA1 PRO 88 HA 0.03 0.07 0.33 -0.51 4.44 4.36 3h4hA1 PRO 88 HB2 0.02 -0.05 0.07 -0.04 2.28 2.28 3h4hA1 PRO 88 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 3h4hA1 PRO 88 HG2 0.02 0.12 0.07 -0.04 2.03 2.20 3h4hA1 PRO 88 HG3 0.02 0.01 0.02 -0.04 2.03 2.04 3h4hA1 PRO 88 HD2 0.02 0.22 0.25 -0.04 3.68 4.12 3h4hA1 PRO 88 HD3 0.02 0.21 0.07 -0.04 3.65 3.92 3h4hA1 GLU 89 H 0.03 0.17 0.21 -0.55 8.60 8.45 3h4hA1 GLU 89 HA 0.03 0.11 0.23 -0.75 4.29 3.91 3h4hA1 GLU 89 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 3h4hA1 GLU 89 HB3 0.02 0.00 0.13 -0.04 1.99 2.10 3h4hA1 GLU 89 HG2 0.02 -0.11 0.08 -0.04 2.34 2.29 3h4hA1 GLU 89 HG3 0.02 0.05 -0.18 -0.04 2.34 2.19 3h4hA1 THR 90 H 0.03 -0.06 -0.40 -0.55 8.28 7.29 3h4hA1 THR 90 HA 0.03 0.11 0.48 -0.75 4.39 4.25 3h4hA1 THR 90 HB 0.02 0.03 0.09 -0.04 4.32 4.42 3h4hA1 THR 90 HG23 0.02 -0.02 0.01 -0.04 1.22 1.20 3h4hA1 ASN 91 H 0.04 0.38 -0.31 -0.55 8.53 8.10 3h4hA1 ASN 91 HA 0.05 0.08 0.75 -0.75 4.76 4.89 3h4hA1 ASN 91 HB2 0.08 0.22 0.03 -0.04 2.88 3.17 3h4hA1 ASN 91 HB3 0.13 -0.14 0.08 -0.04 2.79 2.82 3h4hA1 ASN 91 HD21 -0.03 0.34 -0.11 -0.04 7.03 7.20 3h4hA1 ASN 91 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.74 3h4hA1 THR 92 H 0.06 0.00 0.20 -0.55 8.28 8.00 3h4hA1 THR 92 HA 0.03 0.28 0.80 -0.75 4.39 4.75 3h4hA1 THR 92 HB 0.04 -0.03 0.09 -0.04 4.32 4.38 3h4hA1 THR 92 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 3h4hA1 LEU 93 H 0.05 0.00 0.10 -0.55 8.37 7.97 3h4hA1 LEU 93 HA -0.01 0.17 0.86 -0.75 4.35 4.62 3h4hA1 LEU 93 HB2 -0.24 -0.01 -0.02 -0.04 1.64 1.33 3h4hA1 LEU 93 HB3 -0.06 0.13 0.05 -0.04 1.64 1.72 3h4hA1 LEU 93 HG 0.04 -0.16 -0.13 -0.04 1.64 1.35 3h4hA1 LEU 93 HD13 -0.15 0.00 -0.06 -0.04 0.93 0.68 3h4hA1 LEU 93 HD23 0.20 0.03 -0.08 -0.04 0.89 1.00 3h4hA1 THR 94 H -0.07 0.07 0.15 -0.55 8.28 7.88 3h4hA1 THR 94 HA -0.05 0.28 0.76 -0.75 4.39 4.63 3h4hA1 THR 94 HB -0.06 -0.05 0.01 -0.04 4.32 4.17 3h4hA1 THR 94 HG23 -0.01 0.01 -0.32 -0.04 1.22 0.86 3h4hA1 HIS 95 H 0.04 0.64 0.29 -0.55 8.41 8.84 3h4hA1 HIS 95 HA -0.06 0.08 0.73 -0.75 4.63 4.63 3h4hA1 HIS 95 HB2 0.01 0.05 -0.08 -0.04 3.26 3.20 3h4hA1 HIS 95 HB3 -0.03 -0.00 0.02 -0.04 3.20 3.15 3h4hA1 HIS 95 HD2 0.01 0.09 -0.15 -0.04 6.97 6.87 3h4hA1 HIS 95 HE1 -0.19 -0.01 -0.09 -0.04 7.75 7.41 3h4hA1 ASN 96 H 0.13 0.17 0.14 -0.55 8.53 8.42 3h4hA1 ASN 96 HA 0.10 0.39 0.38 -0.75 4.76 4.88 3h4hA1 ASN 96 HB2 0.05 -0.03 -0.09 -0.04 2.88 2.78 3h4hA1 ASN 96 HB3 0.04 0.06 -0.33 -0.04 2.79 2.51 3h4hA1 ASN 96 HD21 0.02 0.31 -0.24 -0.04 7.03 7.07 3h4hA1 ASN 96 HD22 0.02 0.31 -0.08 -0.04 7.74 7.96 3h4hA1 ILE 97 H 0.06 0.28 -0.03 -0.55 8.25 8.00 3h4hA1 ILE 97 HA 0.06 0.16 0.41 -0.75 4.18 4.07 3h4hA1 ILE 97 HB 0.02 0.05 -0.25 -0.04 1.89 1.66 3h4hA1 ILE 97 HG12 -1.02 -0.02 -0.44 -0.04 1.49 -0.04 3h4hA1 ILE 97 HG13 -0.43 0.00 -0.20 -0.04 1.21 0.54 3h4hA1 ILE 97 HG23 0.03 0.00 -0.17 -0.04 0.93 0.74 3h4hA1 ILE 97 HD13 -1.27 -0.00 -0.21 -0.04 0.88 -0.65 3h4hA1 ASP 98 H -0.20 0.75 0.14 -0.55 8.40 8.54 3h4hA1 ASP 98 HA -0.08 0.08 0.60 -0.75 4.63 4.47 3h4hA1 ASP 98 HB2 -0.14 -0.04 -0.00 -0.04 2.71 2.48 3h4hA1 ASP 98 HB3 -0.64 0.07 0.13 -0.04 2.70 2.22 3h4hA1 PHE 99 H 0.04 0.77 0.16 -0.55 8.34 8.76 3h4hA1 PHE 99 HA -0.09 0.14 0.92 -0.75 4.62 4.84 3h4hA1 PHE 99 HB2 -0.55 0.15 0.18 -0.04 3.15 2.89 3h4hA1 PHE 99 HB3 -0.47 -0.14 -0.03 -0.04 3.06 2.38 3h4hA1 PHE 99 HD2 -0.09 0.07 -0.10 -0.04 7.28 7.11 3h4hA1 PHE 99 HE2 -0.19 0.02 -0.16 -0.04 7.38 7.00 3h4hA1 PHE 99 HZ -0.26 0.00 -0.17 -0.04 7.32 6.85 3h4hA1 HIS 100 H 0.11 0.66 0.21 -0.55 8.41 8.85 3h4hA1 HIS 100 HA 0.01 0.04 0.43 -0.75 4.63 4.36 3h4hA1 HIS 100 HB2 0.23 0.06 0.10 -0.04 3.26 3.61 3h4hA1 HIS 100 HB3 0.24 0.01 0.08 -0.04 3.20 3.48 3h4hA1 HIS 100 HD2 0.00 -0.10 -0.23 -0.04 6.97 6.59 3h4hA1 HIS 100 HE1 0.13 0.08 0.11 -0.04 7.75 8.03 3h4hA1 ALA 101 H -0.07 0.01 -0.45 -0.55 8.40 7.35 3h4hA1 ALA 101 HA -1.30 0.15 0.52 -0.75 4.34 2.96 3h4hA1 ALA 101 HB3 -0.50 -0.01 -0.10 -0.04 1.41 0.76 3h4hA1 ALA 102 H -0.39 0.40 -0.40 -0.55 8.40 7.47 3h4hA1 ALA 102 HA -0.45 0.11 0.42 -0.75 4.34 3.66 3h4hA1 ALA 102 HB3 -1.06 0.02 -0.06 -0.04 1.41 0.27 3h4hA1 THR 103 H -0.10 0.18 0.14 -0.55 8.28 7.96 3h4hA1 THR 103 HA -0.06 0.13 0.93 -0.75 4.39 4.64 3h4hA1 THR 103 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 3h4hA1 THR 103 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.10 3h4hA1 GLY 104 H -0.03 0.12 0.05 -0.55 8.43 8.02 3h4hA1 GLY 104 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 3h4hA1 GLY 104 HA3 -0.00 0.29 0.77 -0.51 4.01 4.57 3h4hA1 ALA 105 H 0.00 0.20 0.13 -0.55 8.40 8.19 3h4hA1 ALA 105 HA 0.01 0.11 0.35 -0.75 4.34 4.05 3h4hA1 ALA 105 HB3 0.02 0.05 -0.08 -0.04 1.41 1.36 3h4hA1 LEU 106 H 0.00 0.10 -0.19 -0.55 8.37 7.74 3h4hA1 LEU 106 HA 0.01 0.10 0.27 -0.75 4.35 3.97 3h4hA1 LEU 106 HB2 0.01 -0.01 -0.11 -0.04 1.64 1.49 3h4hA1 LEU 106 HB3 0.02 0.09 0.15 -0.04 1.64 1.86 3h4hA1 LEU 106 HG 0.01 -0.11 -0.14 -0.04 1.64 1.36 3h4hA1 LEU 106 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 3h4hA1 LEU 106 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 3h4hA1 GLY 107 H -0.02 0.15 -0.30 -0.55 8.43 7.72 3h4hA1 GLY 107 HA2 -0.07 0.14 0.16 -0.51 4.01 3.73 3h4hA1 GLY 107 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 3h4hA1 GLY 108 H -0.00 0.29 -0.44 -0.55 8.43 7.73 3h4hA1 GLY 108 HA2 0.04 -0.05 0.28 -0.51 4.01 3.77 3h4hA1 GLY 108 HA3 0.08 0.21 0.83 -0.51 4.01 4.61 3h4hA1 GLY 109 H 0.00 0.35 -0.17 -0.55 8.43 8.07 3h4hA1 GLY 109 HA2 0.02 -0.05 0.18 -0.51 4.01 3.65 3h4hA1 GLY 109 HA3 0.01 0.09 0.23 -0.51 4.01 3.83 3h4hA1 GLY 110 H 0.02 0.52 -0.13 -0.55 8.43 8.29 3h4hA1 GLY 110 HA2 0.02 0.06 0.33 -0.51 4.01 3.92 3h4hA1 GLY 110 HA3 0.02 -0.06 0.25 -0.51 4.01 3.70 3h4hA1 LEU 111 H 0.03 0.40 -0.52 -0.55 8.37 7.74 3h4hA1 LEU 111 HA 0.03 0.18 0.80 -0.75 4.35 4.61 3h4hA1 LEU 111 HB2 0.05 0.09 0.02 -0.04 1.64 1.76 3h4hA1 LEU 111 HB3 0.04 0.01 0.12 -0.04 1.64 1.77 3h4hA1 LEU 111 HG 0.03 -0.14 -0.17 -0.04 1.64 1.32 3h4hA1 LEU 111 HD13 0.04 0.00 -0.02 -0.04 0.93 0.90 3h4hA1 LEU 111 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 3h4hA1 THR 112 H 0.04 0.29 -0.16 -0.55 8.28 7.91 3h4hA1 THR 112 HA 0.05 0.24 0.83 -0.75 4.39 4.76 3h4hA1 THR 112 HB 0.08 -0.05 0.08 -0.04 4.32 4.39 3h4hA1 THR 112 HG23 0.09 -0.00 -0.19 -0.04 1.22 1.08 3h4hA1 GLU 113 H 0.03 0.13 -0.15 -0.55 8.60 8.07 3h4hA1 GLU 113 HA 0.04 0.16 0.49 -0.75 4.29 4.22 3h4hA1 GLU 113 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 3h4hA1 GLU 113 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 3h4hA1 GLU 113 HG2 0.00 -0.04 -0.08 -0.04 2.34 2.19 3h4hA1 GLU 113 HG3 0.00 -0.00 -0.23 -0.04 2.34 2.07 3h4hA1 ILE 114 H 0.06 0.73 0.39 -0.55 8.25 8.89 3h4hA1 ILE 114 HA 0.04 0.11 0.91 -0.75 4.18 4.49 3h4hA1 ILE 114 HB 0.06 0.07 -0.19 -0.04 1.89 1.79 3h4hA1 ILE 114 HG12 0.09 0.25 0.00 -0.04 1.49 1.79 3h4hA1 ILE 114 HG13 0.11 -0.11 0.00 -0.04 1.21 1.17 3h4hA1 ILE 114 HG23 0.05 -0.01 -0.47 -0.04 0.93 0.45 3h4hA1 ILE 114 HD13 0.08 -0.02 -0.28 -0.04 0.88 0.62 3h4hA1 ASN 115 H 0.03 0.12 0.07 -0.55 8.53 8.20 3h4hA1 ASN 115 HA 0.02 0.05 0.61 -0.75 4.76 4.68 3h4hA1 ASN 115 HB2 0.02 0.01 -0.06 -0.04 2.88 2.81 3h4hA1 ASN 115 HB3 0.02 0.10 0.02 -0.04 2.79 2.88 3h4hA1 ASN 115 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 3h4hA1 ASN 115 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 3h4hA1 PRO 116 HA 0.06 0.16 0.35 -0.51 4.44 4.50 3h4hA1 PRO 116 HB2 0.03 -0.04 0.01 -0.04 2.28 2.24 3h4hA1 PRO 116 HB3 0.04 0.16 0.00 -0.04 2.02 2.19 3h4hA1 PRO 116 HG2 0.03 0.06 -0.33 -0.04 2.03 1.75 3h4hA1 PRO 116 HG3 0.05 -0.05 -0.43 -0.04 2.03 1.56 3h4hA1 PRO 116 HD2 0.02 0.03 -0.01 -0.04 3.68 3.68 3h4hA1 PRO 116 HD3 0.01 0.14 -0.33 -0.04 3.65 3.44 3h4hA1 GLY 117 H 0.04 0.69 0.17 -0.55 8.43 8.77 3h4hA1 GLY 117 HA2 0.03 -0.18 0.33 -0.51 4.01 3.67 3h4hA1 GLY 117 HA3 0.02 0.10 0.68 -0.51 4.01 4.31 3h4hA1 GLU 118 H 0.04 0.50 0.12 -0.55 8.60 8.71 3h4hA1 GLU 118 HA 0.03 0.17 1.03 -0.75 4.29 4.77 3h4hA1 GLU 118 HB2 0.04 0.12 0.05 -0.04 2.09 2.26 3h4hA1 GLU 118 HB3 0.03 0.05 0.07 -0.04 1.99 2.11 3h4hA1 GLU 118 HG2 0.02 0.03 -0.07 -0.04 2.34 2.28 3h4hA1 GLU 118 HG3 0.03 0.05 -0.30 -0.04 2.34 2.07 3h4hA1 LYS 119 H 0.03 0.24 0.24 -0.55 8.42 8.38 3h4hA1 LYS 119 HA 0.05 0.23 0.85 -0.75 4.32 4.69 3h4hA1 LYS 119 HB2 0.04 0.08 0.08 -0.04 1.87 2.03 3h4hA1 LYS 119 HB3 0.04 -0.07 -0.08 -0.04 1.79 1.63 3h4hA1 LYS 119 HG2 0.03 -0.04 -0.03 -0.04 1.46 1.37 3h4hA1 LYS 119 HG3 0.03 0.02 -0.32 -0.04 1.46 1.15 3h4hA1 LYS 119 HD2 0.03 0.01 -0.12 -0.04 1.69 1.57 3h4hA1 LYS 119 HD3 0.03 -0.03 -0.10 -0.04 1.68 1.54 3h4hA1 LYS 119 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 3h4hA1 LYS 119 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 3h4hA1 THR 120 H 0.05 0.56 0.36 -0.55 8.28 8.71 3h4hA1 THR 120 HA 0.04 0.10 0.69 -0.75 4.39 4.47 3h4hA1 THR 120 HB 0.05 0.08 -0.27 -0.04 4.32 4.14 3h4hA1 THR 120 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 3h4hA1 ILE 121 H 0.04 0.26 0.16 -0.55 8.25 8.16 3h4hA1 ILE 121 HA 0.05 0.38 1.10 -0.75 4.18 4.95 3h4hA1 ILE 121 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 3h4hA1 ILE 121 HG12 0.03 0.03 -0.04 -0.04 1.49 1.47 3h4hA1 ILE 121 HG13 0.03 -0.11 -0.36 -0.04 1.21 0.73 3h4hA1 ILE 121 HG23 0.01 -0.00 -0.32 -0.04 0.93 0.58 3h4hA1 ILE 121 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 3h4hA1 LEU 122 H 0.08 0.62 0.23 -0.55 8.37 8.75 3h4hA1 LEU 122 HA 0.07 0.15 0.88 -0.75 4.35 4.68 3h4hA1 LEU 122 HB2 0.12 0.02 -0.06 -0.04 1.64 1.68 3h4hA1 LEU 122 HB3 0.17 -0.03 0.08 -0.04 1.64 1.81 3h4hA1 LEU 122 HG 0.17 0.04 -0.36 -0.04 1.64 1.44 3h4hA1 LEU 122 HD13 0.09 -0.00 -0.00 -0.04 0.93 0.97 3h4hA1 LEU 122 HD23 0.24 -0.00 -0.08 -0.04 0.89 1.01 3h4hA1 ARG 123 H 0.05 0.21 0.16 -0.55 8.46 8.33 3h4hA1 ARG 123 HA -0.04 0.40 1.08 -0.75 4.34 5.02 3h4hA1 ARG 123 HB2 -0.02 -0.02 -0.07 -0.04 1.90 1.75 3h4hA1 ARG 123 HB3 0.02 -0.04 0.04 -0.04 1.80 1.77 3h4hA1 ARG 123 HG2 0.08 -0.01 -0.26 -0.04 1.67 1.44 3h4hA1 ARG 123 HG3 -0.03 0.01 -0.20 -0.04 1.67 1.41 3h4hA1 ARG 123 HD2 -0.26 0.03 -0.14 -0.04 3.22 2.80 3h4hA1 ARG 123 HD3 -0.11 0.00 -0.12 -0.04 3.22 2.96 3h4hA1 PHE 124 H -0.30 0.61 0.27 -0.55 8.34 8.37 3h4hA1 PHE 124 HA 0.01 0.13 0.50 -0.75 4.62 4.50 3h4hA1 PHE 124 HB2 -0.09 -0.04 0.11 -0.04 3.15 3.09 3h4hA1 PHE 124 HB3 -0.09 0.06 -0.12 -0.04 3.06 2.86 3h4hA1 PHE 124 HD2 -0.28 0.13 -0.39 -0.04 7.28 6.69 3h4hA1 PHE 124 HE2 -1.19 0.02 -0.25 -0.04 7.38 5.92 3h4hA1 PHE 124 HZ -0.60 -0.01 -0.19 -0.04 7.32 6.48 3h4hA1 LYS 125 H 0.11 0.14 0.15 -0.55 8.42 8.27 3h4hA1 LYS 125 HA -0.53 0.24 0.81 -0.75 4.32 4.08 3h4hA1 LYS 125 HB2 -0.12 -0.01 0.07 -0.04 1.87 1.76 3h4hA1 LYS 125 HB3 -0.08 -0.06 0.13 -0.04 1.79 1.74 3h4hA1 LYS 125 HG2 -0.31 -0.04 -0.24 -0.04 1.46 0.83 3h4hA1 LYS 125 HG3 -1.04 0.15 -0.12 -0.04 1.46 0.41 3h4hA1 LYS 125 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.53 3h4hA1 LYS 125 HD3 -0.09 -0.06 -0.03 -0.04 1.68 1.46 3h4hA1 LYS 125 HE2 -0.17 0.01 -0.03 -0.04 2.99 2.77 3h4hA1 LYS 125 HE3 -0.13 0.07 -0.04 -0.04 2.99 2.85 3h4hA1 ALA 126 H -0.32 0.76 0.21 -0.55 8.40 8.50 3h4hA1 ALA 126 HA 0.05 0.13 0.46 -0.75 4.34 4.23 3h4hA1 ALA 126 HB3 -0.13 0.03 -0.02 -0.04 1.41 1.25 3h4hA1 THR 127 H -0.03 0.41 0.15 -0.55 8.28 8.26 3h4hA1 THR 127 HA -0.05 0.02 0.23 -0.75 4.39 3.83 3h4hA1 THR 127 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 3h4hA1 THR 127 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.12 3h4hA1 LYS 128 H -0.03 0.17 -0.29 -0.55 8.42 7.72 3h4hA1 LYS 128 HA 0.08 0.19 0.85 -0.75 4.32 4.68 3h4hA1 LYS 128 HB2 0.07 0.04 0.03 -0.04 1.87 1.97 3h4hA1 LYS 128 HB3 0.23 0.04 -0.08 -0.04 1.79 1.94 3h4hA1 LYS 128 HG2 0.06 0.04 -0.13 -0.04 1.46 1.39 3h4hA1 LYS 128 HG3 0.02 -0.09 -0.22 -0.04 1.46 1.13 3h4hA1 LYS 128 HD2 0.09 0.07 -0.06 -0.04 1.69 1.74 3h4hA1 LYS 128 HD3 0.12 0.00 -0.05 -0.04 1.68 1.70 3h4hA1 LYS 128 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3h4hA1 LYS 128 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.94 3h4hA1 PRO 129 HA 0.18 0.20 0.51 -0.51 4.44 4.81 3h4hA1 PRO 129 HB2 0.31 0.01 -0.01 -0.04 2.28 2.55 3h4hA1 PRO 129 HB3 0.16 -0.01 -0.08 -0.04 2.02 2.04 3h4hA1 PRO 129 HG2 0.13 -0.14 0.09 -0.04 2.03 2.08 3h4hA1 PRO 129 HG3 0.11 0.05 0.06 -0.04 2.03 2.20 3h4hA1 PRO 129 HD2 0.10 0.04 0.21 -0.04 3.68 3.98 3h4hA1 PRO 129 HD3 0.08 0.21 0.24 -0.04 3.65 4.14 3h4hA1 GLY 130 H 0.08 0.49 0.42 -0.55 8.43 8.87 3h4hA1 GLY 130 HA2 -1.84 -0.06 0.42 -0.51 4.01 2.02 3h4hA1 GLY 130 HA3 -0.71 0.18 0.78 -0.51 4.01 3.75 3h4hA1 VAL 131 H -0.72 0.62 0.34 -0.55 8.24 7.93 3h4hA1 VAL 131 HA -0.06 0.25 1.06 -0.75 4.13 4.62 3h4hA1 VAL 131 HB -0.09 -0.01 -0.02 -0.04 2.12 1.96 3h4hA1 VAL 131 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.78 3h4hA1 VAL 131 HG23 -0.16 0.05 -0.21 -0.04 0.95 0.59 3h4hA1 PHE 132 H 0.14 0.60 0.31 -0.55 8.34 8.83 3h4hA1 PHE 132 HA 0.01 0.18 0.90 -0.75 4.62 4.97 3h4hA1 PHE 132 HB2 0.06 -0.10 -0.10 -0.04 3.15 2.97 3h4hA1 PHE 132 HB3 0.09 -0.00 -0.18 -0.04 3.06 2.93 3h4hA1 PHE 132 HD2 0.02 0.02 -0.40 -0.04 7.28 6.87 3h4hA1 PHE 132 HE2 -0.04 0.02 -0.20 -0.04 7.38 7.11 3h4hA1 PHE 132 HZ -0.04 -0.06 -0.34 -0.04 7.32 6.84 3h4hA1 VAL 133 H 0.12 0.17 0.09 -0.55 8.24 8.07 3h4hA1 VAL 133 HA -0.10 0.22 0.68 -0.75 4.13 4.17 3h4hA1 VAL 133 HB -0.24 0.06 -0.04 -0.04 2.12 1.87 3h4hA1 VAL 133 HG13 -0.21 0.01 -0.19 -0.04 0.97 0.54 3h4hA1 VAL 133 HG23 -0.01 -0.02 -0.38 -0.04 0.95 0.50 3h4hA1 TYR 134 H -0.37 0.50 0.11 -0.55 8.29 7.99 3h4hA1 TYR 134 HA -0.36 0.27 0.56 -0.75 4.56 4.27 3h4hA1 TYR 134 HB2 -0.83 0.03 -0.04 -0.04 3.06 2.18 3h4hA1 TYR 134 HB3 -0.36 -0.05 0.00 -0.04 2.98 2.53 3h4hA1 TYR 134 HD2 -0.45 -0.01 -0.45 -0.04 7.15 6.20 3h4hA1 TYR 134 HE2 -0.71 0.19 -0.14 -0.04 6.85 6.15 3h4hA1 HIS 135 H -0.29 0.59 0.30 -0.55 8.41 8.45 3h4hA1 HIS 135 HA 0.20 0.10 0.72 -0.75 4.63 4.89 3h4hA1 HIS 135 HB2 0.07 0.15 0.21 -0.04 3.26 3.64 3h4hA1 HIS 135 HB3 -0.05 -0.01 -0.01 -0.04 3.20 3.08 3h4hA1 HIS 135 HD2 -0.21 -0.04 -0.19 -0.04 6.97 6.49 3h4hA1 HIS 135 HE1 0.10 -0.08 -0.12 -0.04 7.75 7.60 3h4hA1 CYS 136 H 0.41 0.64 0.27 -0.55 8.50 9.27 3h4hA1 CYS 136 HA 0.22 0.10 0.48 -0.75 4.58 4.62 3h4hA1 CYS 136 HB2 0.06 0.04 0.13 -0.04 2.97 3.16 3h4hA1 CYS 136 HB3 0.19 0.03 0.09 -0.04 2.97 3.23 3h4hA1 ALA 137 H 0.07 0.04 -0.16 -0.55 8.40 7.80 3h4hA1 ALA 137 HA 0.13 0.14 0.52 -0.75 4.34 4.37 3h4hA1 ALA 137 HB3 0.17 0.02 -0.13 -0.04 1.41 1.44 3h4hA1 PRO 138 HA -0.04 0.15 0.35 -0.51 4.44 4.39 3h4hA1 PRO 138 HB2 -0.13 -0.00 -0.16 -0.04 2.28 1.94 3h4hA1 PRO 138 HB3 -0.15 0.07 -0.13 -0.04 2.02 1.78 3h4hA1 PRO 138 HG2 -1.37 0.11 -0.02 -0.04 2.03 0.71 3h4hA1 PRO 138 HG3 -0.43 -0.03 -0.04 -0.04 2.03 1.49 3h4hA1 PRO 138 HD2 -0.20 0.13 -0.18 -0.04 3.68 3.39 3h4hA1 PRO 138 HD3 -0.20 0.07 -0.14 -0.04 3.65 3.35 3h4hA1 PRO 139 HA 0.03 -0.03 0.34 -0.51 4.44 4.26 3h4hA1 PRO 139 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 3h4hA1 PRO 139 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 3h4hA1 PRO 139 HG2 0.01 0.05 0.05 -0.04 2.03 2.09 3h4hA1 PRO 139 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 3h4hA1 PRO 139 HD2 -0.01 0.08 0.12 -0.04 3.68 3.83 3h4hA1 PRO 139 HD3 0.00 0.22 0.18 -0.04 3.65 4.01 3h4hA1 GLY 140 H 0.04 0.09 0.18 -0.55 8.43 8.20 3h4hA1 GLY 140 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 3h4hA1 GLY 140 HA3 0.02 0.15 0.35 -0.51 4.01 4.02 3h4hA1 MET 141 H 0.07 0.65 -0.39 -0.55 8.47 8.26 3h4hA1 MET 141 HA 0.25 0.12 0.65 -0.75 4.52 4.79 3h4hA1 MET 141 HB2 0.20 0.08 -0.08 -0.04 2.15 2.31 3h4hA1 MET 141 HB3 0.64 -0.09 0.15 -0.04 2.03 2.70 3h4hA1 MET 141 HG2 0.22 -0.06 0.02 -0.04 2.63 2.77 3h4hA1 MET 141 HG3 0.08 0.26 -0.22 -0.04 2.56 2.64 3h4hA1 MET 141 HE3 0.46 -0.01 -0.04 -0.04 2.10 2.47 3h4hA1 VAL 142 H 0.12 0.07 -0.06 -0.55 8.24 7.82 3h4hA1 VAL 142 HA 0.11 0.07 0.21 -0.75 4.13 3.76 3h4hA1 VAL 142 HB 0.09 0.02 0.09 -0.04 2.12 2.28 3h4hA1 VAL 142 HG13 0.12 0.02 -0.11 -0.04 0.97 0.96 3h4hA1 VAL 142 HG23 0.08 -0.05 -0.20 -0.04 0.95 0.74 3h4hA1 PRO 143 HA 0.04 0.10 0.35 -0.51 4.44 4.42 3h4hA1 PRO 143 HB2 0.01 0.07 -0.05 -0.04 2.28 2.27 3h4hA1 PRO 143 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 3h4hA1 PRO 143 HG2 0.08 0.02 -0.03 -0.04 2.03 2.06 3h4hA1 PRO 143 HG3 0.03 0.09 0.01 -0.04 2.03 2.11 3h4hA1 PRO 143 HD2 0.12 -0.01 -0.05 -0.04 3.68 3.70 3h4hA1 PRO 143 HD3 0.07 0.14 0.09 -0.04 3.65 3.90 3h4hA1 TRP 144 H 0.35 0.12 -0.47 -0.55 7.97 7.43 3h4hA1 TRP 144 HA -0.02 0.06 0.21 -0.75 4.62 4.11 3h4hA1 TRP 144 HB2 0.02 -0.04 0.02 -0.04 3.23 3.18 3h4hA1 TRP 144 HB3 0.25 0.14 0.02 -0.04 3.23 3.60 3h4hA1 TRP 144 HD1 -0.11 0.01 -0.02 -0.04 7.22 7.06 3h4hA1 TRP 144 HE1 -0.08 0.02 -0.08 -0.04 10.20 10.03 3h4hA1 TRP 144 HE3 0.34 0.06 -0.05 -0.04 7.59 7.90 3h4hA1 TRP 144 HZ2 -0.02 0.19 -0.19 -0.04 7.44 7.38 3h4hA1 TRP 144 HZ3 0.08 -0.00 -0.06 -0.04 7.13 7.10 3h4hA1 TRP 144 HH2 -0.00 -0.14 -0.27 -0.04 7.19 6.73 3h4hA1 HIS 145 H 0.39 0.42 -0.17 -0.55 8.41 8.51 3h4hA1 HIS 145 HA -0.30 0.06 0.52 -0.75 4.63 4.16 3h4hA1 HIS 145 HB2 0.07 0.14 0.07 -0.04 3.26 3.50 3h4hA1 HIS 145 HB3 -0.00 -0.05 -0.00 -0.04 3.20 3.10 3h4hA1 HIS 145 HD2 0.27 0.08 0.01 -0.04 6.97 7.28 3h4hA1 HIS 145 HE1 -0.53 0.14 -0.03 -0.04 7.75 7.29 3h4hA1 VAL 146 H 0.12 0.41 -0.10 -0.55 8.24 8.11 3h4hA1 VAL 146 HA 0.04 0.06 0.30 -0.75 4.13 3.78 3h4hA1 VAL 146 HB -0.02 0.01 0.14 -0.04 2.12 2.22 3h4hA1 VAL 146 HG13 -0.10 -0.00 -0.17 -0.04 0.97 0.65 3h4hA1 VAL 146 HG23 -0.08 0.05 0.04 -0.04 0.95 0.91 3h4hA1 VAL 147 H 0.04 0.72 -0.03 -0.55 8.24 8.42 3h4hA1 VAL 147 HA -0.01 0.08 0.51 -0.75 4.13 3.95 3h4hA1 VAL 147 HB 0.32 0.08 0.15 -0.04 2.12 2.63 3h4hA1 VAL 147 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.94 3h4hA1 VAL 147 HG23 0.11 0.04 -0.11 -0.04 0.95 0.94 3h4hA1 SER 148 H -0.08 0.29 -0.56 -0.55 8.46 7.57 3h4hA1 SER 148 HA 0.14 0.10 0.79 -0.75 4.49 4.76 3h4hA1 SER 148 HB2 -0.39 0.03 0.19 -0.04 3.95 3.74 3h4hA1 SER 148 HB3 -0.24 0.04 0.26 -0.04 3.93 3.95 3h4hA1 GLY 149 H -0.05 0.35 -0.31 -0.55 8.43 7.88 3h4hA1 GLY 149 HA2 -0.10 -0.02 0.27 -0.51 4.01 3.65 3h4hA1 GLY 149 HA3 0.03 0.07 0.49 -0.51 4.01 4.09 3h4hA1 MET 150 H -0.03 0.37 0.09 -0.55 8.47 8.35 3h4hA1 MET 150 HA -0.06 0.13 0.77 -0.75 4.52 4.60 3h4hA1 MET 150 HB2 -0.14 0.09 0.11 -0.04 2.15 2.17 3h4hA1 MET 150 HB3 0.02 -0.14 0.11 -0.04 2.03 1.98 3h4hA1 MET 150 HG2 -0.67 -0.14 0.00 -0.04 2.63 1.79 3h4hA1 MET 150 HG3 -0.73 0.01 -0.11 -0.04 2.56 1.68 3h4hA1 MET 150 HE3 -0.96 0.00 -0.11 -0.04 2.10 0.99 3h4hA1 ASN 151 H 0.13 0.63 0.21 -0.55 8.53 8.96 3h4hA1 ASN 151 HA 0.11 0.08 0.80 -0.75 4.76 5.00 3h4hA1 ASN 151 HB2 -0.04 0.10 0.22 -0.04 2.88 3.11 3h4hA1 ASN 151 HB3 0.07 0.03 -0.09 -0.04 2.79 2.76 3h4hA1 ASN 151 HD21 -0.08 -0.01 -0.03 -0.04 7.03 6.87 3h4hA1 ASN 151 HD22 -0.02 0.12 -0.12 -0.04 7.74 7.68 3h4hA1 GLY 152 H -0.77 0.70 0.34 -0.55 8.43 8.16 3h4hA1 GLY 152 HA2 -0.14 0.11 0.51 -0.51 4.01 3.98 3h4hA1 GLY 152 HA3 -0.84 0.10 0.31 -0.51 4.01 3.07 3h4hA1 ALA 153 H -0.39 0.43 0.06 -0.55 8.40 7.96 3h4hA1 ALA 153 HA -0.15 0.09 0.70 -0.75 4.34 4.22 3h4hA1 ALA 153 HB3 -0.32 0.01 -0.13 -0.04 1.41 0.92 3h4hA1 ILE 154 H 0.10 0.62 0.31 -0.55 8.25 8.74 3h4hA1 ILE 154 HA -0.03 0.15 0.88 -0.75 4.18 4.43 3h4hA1 ILE 154 HB 0.04 0.13 0.06 -0.04 1.89 2.07 3h4hA1 ILE 154 HG12 0.23 -0.04 -0.10 -0.04 1.49 1.54 3h4hA1 ILE 154 HG13 0.17 0.03 -0.49 -0.04 1.21 0.88 3h4hA1 ILE 154 HG23 0.27 -0.03 -0.20 -0.04 0.93 0.93 3h4hA1 ILE 154 HD13 0.09 -0.00 -0.20 -0.04 0.88 0.72 3h4hA1 MET 155 H -0.04 0.75 0.35 -0.55 8.47 8.99 3h4hA1 MET 155 HA 0.03 0.22 1.01 -0.75 4.52 5.03 3h4hA1 MET 155 HB2 -0.07 -0.02 -0.10 -0.04 2.15 1.92 3h4hA1 MET 155 HB3 -0.10 -0.01 0.06 -0.04 2.03 1.94 3h4hA1 MET 155 HG2 0.05 -0.01 -0.33 -0.04 2.63 2.30 3h4hA1 MET 155 HG3 0.13 0.03 -0.19 -0.04 2.56 2.48 3h4hA1 MET 155 HE3 -0.09 0.00 -0.13 -0.04 2.10 1.84 3h4hA1 VAL 156 H 0.13 0.96 0.24 -0.55 8.24 9.02 3h4hA1 VAL 156 HA 0.01 0.20 0.71 -0.75 4.13 4.29 3h4hA1 VAL 156 HB 0.20 -0.09 0.30 -0.04 2.12 2.49 3h4hA1 VAL 156 HG13 0.04 -0.00 -0.41 -0.04 0.97 0.56 3h4hA1 VAL 156 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 3h4hA1 LEU 157 H -0.14 0.67 0.18 -0.55 8.37 8.53 3h4hA1 LEU 157 HA 0.10 0.04 0.48 -0.75 4.35 4.21 3h4hA1 LEU 157 HB2 -0.57 0.05 0.09 -0.04 1.64 1.17 3h4hA1 LEU 157 HB3 -0.02 0.17 0.05 -0.04 1.64 1.79 3h4hA1 LEU 157 HG -0.09 -0.06 -0.10 -0.04 1.64 1.35 3h4hA1 LEU 157 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.82 3h4hA1 LEU 157 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 3h4hA1 PRO 158 HA 0.11 0.04 0.56 -0.51 4.44 4.64 3h4hA1 PRO 158 HB2 0.07 0.12 -0.04 -0.04 2.28 2.39 3h4hA1 PRO 158 HB3 0.07 0.02 0.09 -0.04 2.02 2.17 3h4hA1 PRO 158 HG2 -0.12 0.13 -0.10 -0.04 2.03 1.90 3h4hA1 PRO 158 HG3 0.06 0.01 0.02 -0.04 2.03 2.08 3h4hA1 PRO 158 HD2 -0.21 0.02 -0.03 -0.04 3.68 3.43 3h4hA1 PRO 158 HD3 -0.21 0.13 0.15 -0.04 3.65 3.68 3h4hA1 ARG 159 H 0.08 0.16 0.19 -0.55 8.46 8.33 3h4hA1 ARG 159 HA 0.06 0.11 0.44 -0.75 4.34 4.20 3h4hA1 ARG 159 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 3h4hA1 ARG 159 HB3 -0.03 0.08 0.08 -0.04 1.80 1.88 3h4hA1 ARG 159 HG2 0.06 0.04 0.04 -0.04 1.67 1.77 3h4hA1 ARG 159 HG3 0.04 -0.08 0.10 -0.04 1.67 1.68 3h4hA1 ARG 159 HD2 0.01 0.12 -0.03 -0.04 3.22 3.28 3h4hA1 ARG 159 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.10 3h4hA1 GLU 160 H 0.07 0.05 -0.22 -0.55 8.60 7.95 3h4hA1 GLU 160 HA 0.03 0.12 0.66 -0.75 4.29 4.35 3h4hA1 GLU 160 HB2 0.11 0.01 0.01 -0.04 2.09 2.19 3h4hA1 GLU 160 HB3 0.24 0.02 0.10 -0.04 1.99 2.30 3h4hA1 GLU 160 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 3h4hA1 GLU 160 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 3h4hA1 GLY 161 H 0.08 0.40 -0.65 -0.55 8.43 7.72 3h4hA1 GLY 161 HA2 -0.01 0.18 0.26 -0.51 4.01 3.93 3h4hA1 GLY 161 HA3 -0.08 0.00 0.36 -0.51 4.01 3.78 3h4hA1 LEU 162 H -0.20 0.09 0.14 -0.55 8.37 7.85 3h4hA1 LEU 162 HA -0.32 0.07 0.37 -0.75 4.35 3.71 3h4hA1 LEU 162 HB2 -0.15 0.25 0.14 -0.04 1.64 1.84 3h4hA1 LEU 162 HB3 -0.23 -0.00 0.03 -0.04 1.64 1.39 3h4hA1 LEU 162 HG -0.25 -0.03 0.06 -0.04 1.64 1.38 3h4hA1 LEU 162 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 3h4hA1 LEU 162 HD23 -1.54 0.01 -0.05 -0.04 0.89 -0.73 3h4hA1 HIS 163 H 0.03 0.26 0.21 -0.55 8.41 8.36 3h4hA1 HIS 163 HA -0.10 0.16 0.66 -0.75 4.63 4.59 3h4hA1 HIS 163 HB2 -0.00 0.01 -0.04 -0.04 3.26 3.18 3h4hA1 HIS 163 HB3 -0.03 -0.10 -0.12 -0.04 3.20 2.91 3h4hA1 HIS 163 HD2 -0.05 0.12 -0.29 -0.04 6.97 6.70 3h4hA1 HIS 163 HE1 -0.04 -0.08 -0.05 -0.04 7.75 7.54 3h4hA1 ASP 164 H -0.06 0.54 0.11 -0.55 8.40 8.44 3h4hA1 ASP 164 HA -0.16 0.22 0.77 -0.75 4.63 4.70 3h4hA1 ASP 164 HB2 -0.08 -0.05 0.20 -0.04 2.71 2.74 3h4hA1 ASP 164 HB3 -0.49 0.09 0.06 -0.04 2.70 2.32 3h4hA1 GLY 165 H 0.00 0.18 0.16 -0.55 8.43 8.23 3h4hA1 GLY 165 HA2 0.04 0.17 0.42 -0.51 4.01 4.13 3h4hA1 GLY 165 HA3 0.01 0.07 0.35 -0.51 4.01 3.94 3h4hA1 LYS 166 H 0.01 -0.05 -0.40 -0.55 8.42 7.42 3h4hA1 LYS 166 HA 0.00 0.26 0.78 -0.75 4.32 4.60 3h4hA1 LYS 166 HB2 0.00 -0.08 0.00 -0.04 1.87 1.76 3h4hA1 LYS 166 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 3h4hA1 LYS 166 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 3h4hA1 LYS 166 HG3 0.01 -0.05 -0.21 -0.04 1.46 1.16 3h4hA1 LYS 166 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3h4hA1 LYS 166 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3h4hA1 LYS 166 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3h4hA1 LYS 166 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 3h4hA1 GLY 167 H 0.03 0.42 -0.35 -0.55 8.43 7.97 3h4hA1 GLY 167 HA2 -0.01 0.10 0.20 -0.51 4.01 3.78 3h4hA1 GLY 167 HA3 -0.04 0.11 0.38 -0.51 4.01 3.94 3h4hA1 LYS 168 H 0.02 -0.10 -0.34 -0.55 8.42 7.45 3h4hA1 LYS 168 HA 0.05 0.12 0.60 -0.75 4.32 4.34 3h4hA1 LYS 168 HB2 -0.05 -0.08 0.00 -0.04 1.87 1.70 3h4hA1 LYS 168 HB3 -0.02 0.08 0.01 -0.04 1.79 1.82 3h4hA1 LYS 168 HG2 0.00 -0.06 -0.18 -0.04 1.46 1.18 3h4hA1 LYS 168 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 3h4hA1 LYS 168 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3h4hA1 LYS 168 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 3h4hA1 LYS 168 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 3h4hA1 LYS 168 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3h4hA1 ALA 169 H 0.02 0.11 0.14 -0.55 8.40 8.12 3h4hA1 ALA 169 HA -0.56 0.26 0.44 -0.75 4.34 3.73 3h4hA1 ALA 169 HB3 -0.13 0.00 0.05 -0.04 1.41 1.29 3h4hA1 LEU 170 H -0.37 0.73 0.05 -0.55 8.37 8.23 3h4hA1 LEU 170 HA -0.29 0.12 0.69 -0.75 4.35 4.12 3h4hA1 LEU 170 HB2 -0.32 -0.04 -0.19 -0.04 1.64 1.05 3h4hA1 LEU 170 HB3 -0.92 -0.03 -0.18 -0.04 1.64 0.47 3h4hA1 LEU 170 HG -0.49 0.05 -0.32 -0.04 1.64 0.83 3h4hA1 LEU 170 HD13 -0.87 0.00 -0.27 -0.04 0.93 -0.25 3h4hA1 LEU 170 HD23 -0.99 0.01 -0.07 -0.04 0.89 -0.20 3h4hA1 THR 171 H 0.04 0.22 -0.04 -0.55 8.28 7.96 3h4hA1 THR 171 HA -0.08 0.15 0.89 -0.75 4.39 4.60 3h4hA1 THR 171 HB -0.02 -0.02 0.04 -0.04 4.32 4.29 3h4hA1 THR 171 HG23 -0.12 0.02 -0.10 -0.04 1.22 0.97 3h4hA1 TYR 172 H -0.27 0.13 0.07 -0.55 8.29 7.67 3h4hA1 TYR 172 HA -0.03 0.08 0.69 -0.75 4.56 4.55 3h4hA1 TYR 172 HB2 -0.11 0.15 0.04 -0.04 3.06 3.11 3h4hA1 TYR 172 HB3 -0.11 -0.05 -0.15 -0.04 2.98 2.62 3h4hA1 TYR 172 HD2 0.08 -0.01 -0.29 -0.04 7.15 6.89 3h4hA1 TYR 172 HE2 0.06 0.02 -0.12 -0.04 6.85 6.77 3h4hA1 ASP 173 H 0.05 0.54 0.43 -0.55 8.40 8.87 3h4hA1 ASP 173 HA 0.02 0.14 0.87 -0.75 4.63 4.90 3h4hA1 ASP 173 HB2 0.03 -0.00 0.22 -0.04 2.71 2.92 3h4hA1 ASP 173 HB3 0.03 -0.00 0.11 -0.04 2.70 2.80 3h4hA1 LYS 174 H 0.09 0.36 0.34 -0.55 8.42 8.65 3h4hA1 LYS 174 HA 0.07 0.17 0.43 -0.75 4.32 4.23 3h4hA1 LYS 174 HB2 -0.20 0.04 0.16 -0.04 1.87 1.83 3h4hA1 LYS 174 HB3 -0.02 0.09 0.02 -0.04 1.79 1.84 3h4hA1 LYS 174 HG2 0.03 -0.10 -0.00 -0.04 1.46 1.36 3h4hA1 LYS 174 HG3 -0.10 0.02 -0.16 -0.04 1.46 1.18 3h4hA1 LYS 174 HD2 0.05 -0.08 -0.06 -0.04 1.69 1.56 3h4hA1 LYS 174 HD3 0.15 0.09 0.07 -0.04 1.68 1.95 3h4hA1 LYS 174 HE2 -0.18 0.01 0.01 -0.04 2.99 2.78 3h4hA1 LYS 174 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 3h4hA1 ILE 175 H -0.16 0.32 0.21 -0.55 8.25 8.07 3h4hA1 ILE 175 HA -0.24 0.27 1.04 -0.75 4.18 4.50 3h4hA1 ILE 175 HB -0.67 -0.06 -0.11 -0.04 1.89 1.01 3h4hA1 ILE 175 HG12 -0.09 0.04 -0.34 -0.04 1.49 1.06 3h4hA1 ILE 175 HG13 -0.24 0.04 0.00 -0.04 1.21 0.98 3h4hA1 ILE 175 HG23 0.11 -0.00 -0.04 -0.04 0.93 0.96 3h4hA1 ILE 175 HD13 -0.20 -0.02 -0.15 -0.04 0.88 0.48 3h4hA1 TYR 176 H 0.04 0.59 0.43 -0.55 8.29 8.80 3h4hA1 TYR 176 HA -0.07 0.42 0.97 -0.75 4.56 5.13 3h4hA1 TYR 176 HB2 -0.02 -0.08 0.07 -0.04 3.06 2.99 3h4hA1 TYR 176 HB3 -0.17 0.02 -0.02 -0.04 2.98 2.76 3h4hA1 TYR 176 HD2 -0.10 0.04 -0.11 -0.04 7.15 6.95 3h4hA1 TYR 176 HE2 -0.11 0.08 -0.02 -0.04 6.85 6.76 3h4hA1 TYR 177 H 0.12 0.68 0.27 -0.55 8.29 8.81 3h4hA1 TYR 177 HA -0.04 0.18 0.95 -0.75 4.56 4.90 3h4hA1 TYR 177 HB2 -0.03 -0.03 -0.11 -0.04 3.06 2.85 3h4hA1 TYR 177 HB3 -0.03 0.07 0.08 -0.04 2.98 3.06 3h4hA1 TYR 177 HD2 -0.03 0.06 -0.13 -0.04 7.15 7.00 3h4hA1 TYR 177 HE2 -0.07 0.19 -0.21 -0.04 6.85 6.72 3h4hA1 VAL 178 H -0.10 0.78 0.23 -0.55 8.24 8.60 3h4hA1 VAL 178 HA -0.49 0.15 0.93 -0.75 4.13 3.97 3h4hA1 VAL 178 HB -0.49 -0.01 0.12 -0.04 2.12 1.71 3h4hA1 VAL 178 HG13 -0.98 -0.01 -0.22 -0.04 0.97 -0.29 3h4hA1 VAL 178 HG23 -0.40 0.00 -0.13 -0.04 0.95 0.38 3h4hA1 GLY 179 H -0.64 0.24 0.13 -0.55 8.43 7.61 3h4hA1 GLY 179 HA2 -0.30 0.07 0.92 -0.51 4.01 4.19 3h4hA1 GLY 179 HA3 -0.39 0.08 0.34 -0.51 4.01 3.52 3h4hA1 GLU 180 H -0.09 0.64 0.30 -0.55 8.60 8.90 3h4hA1 GLU 180 HA 0.18 0.29 0.94 -0.75 4.29 4.95 3h4hA1 GLU 180 HB2 0.26 -0.06 -0.08 -0.04 2.09 2.17 3h4hA1 GLU 180 HB3 0.17 0.07 0.14 -0.04 1.99 2.32 3h4hA1 GLU 180 HG2 0.09 -0.04 -0.34 -0.04 2.34 2.02 3h4hA1 GLU 180 HG3 0.26 0.04 -0.22 -0.04 2.34 2.38 3h4hA1 GLN 181 H -0.04 0.76 0.28 -0.55 8.47 8.92 3h4hA1 GLN 181 HA -0.19 0.09 0.93 -0.75 4.36 4.43 3h4hA1 GLN 181 HB2 -0.26 -0.00 -0.19 -0.04 2.15 1.66 3h4hA1 GLN 181 HB3 -0.41 -0.04 -0.02 -0.04 2.02 1.50 3h4hA1 GLN 181 HG2 -1.24 0.01 -0.20 -0.04 2.40 0.93 3h4hA1 GLN 181 HG3 -1.39 0.05 -0.54 -0.04 2.39 0.47 3h4hA1 GLN 181 HE21 -0.14 -0.08 0.04 -0.04 6.97 6.76 3h4hA1 GLN 181 HE22 -0.31 0.54 0.09 -0.04 7.69 7.97 3h4hA1 ASP 182 H -0.14 0.10 0.13 -0.55 8.40 7.94 3h4hA1 ASP 182 HA -0.16 0.25 0.95 -0.75 4.63 4.91 3h4hA1 ASP 182 HB2 -0.19 0.06 -0.01 -0.04 2.71 2.53 3h4hA1 ASP 182 HB3 -0.05 -0.00 0.07 -0.04 2.70 2.68 3h4hA1 PHE 183 H -0.06 0.65 0.27 -0.55 8.34 8.65 3h4hA1 PHE 183 HA 0.03 0.33 0.96 -0.75 4.62 5.18 3h4hA1 PHE 183 HB2 -0.10 -0.03 0.03 -0.04 3.15 3.01 3h4hA1 PHE 183 HB3 -0.09 -0.04 -0.07 -0.04 3.06 2.81 3h4hA1 PHE 183 HD2 -0.06 0.04 -0.07 -0.04 7.28 7.14 3h4hA1 PHE 183 HE2 -0.07 0.01 -0.26 -0.04 7.38 7.02 3h4hA1 PHE 183 HZ -0.07 0.03 -0.15 -0.04 7.32 7.09 3h4hA1 TYR 184 H 0.40 0.28 0.02 -0.55 8.29 8.44 3h4hA1 TYR 184 HA 0.15 0.02 0.90 -0.75 4.56 4.87 3h4hA1 TYR 184 HB2 0.11 0.01 0.11 -0.04 3.06 3.25 3h4hA1 TYR 184 HB3 0.09 0.01 -0.11 -0.04 2.98 2.93 3h4hA1 TYR 184 HD2 0.08 0.11 -0.29 -0.04 7.15 7.01 3h4hA1 TYR 184 HE2 0.02 0.01 -0.34 -0.04 6.85 6.50 3h4hA1 VAL 185 H 0.22 0.14 0.04 -0.55 8.24 8.09 3h4hA1 VAL 185 HA 0.17 0.21 0.68 -0.75 4.13 4.43 3h4hA1 VAL 185 HB 0.12 -0.03 0.06 -0.04 2.12 2.22 3h4hA1 VAL 185 HG13 0.10 0.04 -0.01 -0.04 0.97 1.06 3h4hA1 VAL 185 HG23 -0.21 -0.02 -0.17 -0.04 0.95 0.52 3h4hA1 PRO 186 HA 0.16 0.06 0.41 -0.51 4.44 4.56 3h4hA1 PRO 186 HB2 0.32 -0.07 -0.02 -0.04 2.28 2.47 3h4hA1 PRO 186 HB3 0.18 0.03 0.02 -0.04 2.02 2.21 3h4hA1 PRO 186 HG2 0.11 -0.03 -0.04 -0.04 2.03 2.03 3h4hA1 PRO 186 HG3 0.11 0.13 -0.34 -0.04 2.03 1.89 3h4hA1 PRO 186 HD2 0.29 0.09 0.20 -0.04 3.68 4.23 3h4hA1 PRO 186 HD3 0.17 0.28 0.35 -0.04 3.65 4.41 3h4hA1 ARG 187 H 0.07 0.20 0.21 -0.55 8.46 8.39 3h4hA1 ARG 187 HA -0.00 0.17 0.80 -0.75 4.34 4.55 3h4hA1 ARG 187 HB2 -0.06 -0.02 0.01 -0.04 1.90 1.79 3h4hA1 ARG 187 HB3 -0.15 -0.07 -0.20 -0.04 1.80 1.34 3h4hA1 ARG 187 HG2 -0.76 -0.04 -0.37 -0.04 1.67 0.45 3h4hA1 ARG 187 HG3 -0.11 0.12 -0.31 -0.04 1.67 1.33 3h4hA1 ARG 187 HD2 -0.36 0.06 -0.07 -0.04 3.22 2.81 3h4hA1 ARG 187 HD3 -0.59 0.01 -0.05 -0.04 3.22 2.55 3h4hA1 ASP 188 H -0.04 0.64 0.17 -0.55 8.40 8.62 3h4hA1 ASP 188 HA -0.00 0.18 0.72 -0.75 4.63 4.77 3h4hA1 ASP 188 HB2 -0.02 -0.08 0.19 -0.04 2.71 2.76 3h4hA1 ASP 188 HB3 -0.02 0.09 0.09 -0.04 2.70 2.82 3h4hA1 GLU 189 H -0.01 0.16 0.15 -0.55 8.60 8.35 3h4hA1 GLU 189 HA -0.02 0.17 0.34 -0.75 4.29 4.03 3h4hA1 GLU 189 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 3h4hA1 GLU 189 HB3 -0.01 0.02 0.12 -0.04 1.99 2.09 3h4hA1 GLU 189 HG2 -0.01 -0.06 0.10 -0.04 2.34 2.32 3h4hA1 GLU 189 HG3 -0.02 0.03 -0.16 -0.04 2.34 2.15 3h4hA1 ASN 190 H -0.03 -0.03 -0.43 -0.55 8.53 7.48 3h4hA1 ASN 190 HA -0.03 0.21 0.70 -0.75 4.76 4.89 3h4hA1 ASN 190 HB2 -0.03 -0.06 0.01 -0.04 2.88 2.75 3h4hA1 ASN 190 HB3 -0.03 0.06 0.11 -0.04 2.79 2.89 3h4hA1 ASN 190 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.98 3h4hA1 ASN 190 HD22 -0.02 -0.00 -0.00 -0.04 7.74 7.68 3h4hA1 GLY 191 H -0.06 0.43 -0.34 -0.55 8.43 7.92 3h4hA1 GLY 191 HA2 -0.12 0.08 0.21 -0.51 4.01 3.67 3h4hA1 GLY 191 HA3 -0.10 0.13 0.48 -0.51 4.01 4.01 3h4hA1 LYS 192 H -0.08 -0.09 -0.24 -0.55 8.42 7.46 3h4hA1 LYS 192 HA -0.12 0.17 0.64 -0.75 4.32 4.26 3h4hA1 LYS 192 HB2 -0.04 -0.16 0.02 -0.04 1.87 1.66 3h4hA1 LYS 192 HB3 -0.02 0.14 -0.09 -0.04 1.79 1.78 3h4hA1 LYS 192 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 3h4hA1 LYS 192 HG3 -0.02 0.06 -0.01 -0.04 1.46 1.45 3h4hA1 LYS 192 HD2 -0.05 -0.09 -0.38 -0.04 1.69 1.13 3h4hA1 LYS 192 HD3 -0.03 -0.06 -0.08 -0.04 1.68 1.47 3h4hA1 LYS 192 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 3h4hA1 LYS 192 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.86 3h4hA1 TYR 193 H -0.03 0.14 0.16 -0.55 8.29 8.01 3h4hA1 TYR 193 HA 0.04 0.19 0.63 -0.75 4.56 4.67 3h4hA1 TYR 193 HB2 0.02 -0.08 0.11 -0.04 3.06 3.07 3h4hA1 TYR 193 HB3 0.04 0.12 0.03 -0.04 2.98 3.14 3h4hA1 TYR 193 HD2 0.07 0.06 -0.07 -0.04 7.15 7.17 3h4hA1 TYR 193 HE2 0.07 0.01 0.01 -0.04 6.85 6.90 3h4hA1 LYS 194 H 0.17 0.63 0.25 -0.55 8.42 8.92 3h4hA1 LYS 194 HA -0.05 0.03 0.62 -0.75 4.32 4.16 3h4hA1 LYS 194 HB2 0.14 0.04 -0.04 -0.04 1.87 1.98 3h4hA1 LYS 194 HB3 -0.38 0.01 -0.05 -0.04 1.79 1.32 3h4hA1 LYS 194 HG2 -0.05 -0.03 -0.08 -0.04 1.46 1.25 3h4hA1 LYS 194 HG3 0.03 -0.02 -0.23 -0.04 1.46 1.19 3h4hA1 LYS 194 HD2 0.04 0.02 -0.41 -0.04 1.69 1.30 3h4hA1 LYS 194 HD3 0.15 -0.00 -0.24 -0.04 1.68 1.54 3h4hA1 LYS 194 HE2 -0.11 0.03 -0.07 -0.04 2.99 2.80 3h4hA1 LYS 194 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.82 3h4hA1 LYS 195 H -0.18 0.14 0.18 -0.55 8.42 8.01 3h4hA1 LYS 195 HA 0.05 0.21 0.79 -0.75 4.32 4.62 3h4hA1 LYS 195 HB2 -0.05 -0.05 0.05 -0.04 1.87 1.78 3h4hA1 LYS 195 HB3 0.00 0.03 0.00 -0.04 1.79 1.78 3h4hA1 LYS 195 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 3h4hA1 LYS 195 HG3 -0.01 0.03 -0.21 -0.04 1.46 1.24 3h4hA1 LYS 195 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.56 3h4hA1 LYS 195 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3h4hA1 LYS 195 HE2 -0.03 0.05 0.02 -0.04 2.99 2.99 3h4hA1 LYS 195 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 3h4hA1 TYR 196 H 0.30 0.28 0.09 -0.55 8.29 8.41 3h4hA1 TYR 196 HA 0.08 0.15 0.85 -0.75 4.56 4.88 3h4hA1 TYR 196 HB2 0.15 0.05 -0.12 -0.04 3.06 3.10 3h4hA1 TYR 196 HB3 0.05 -0.10 -0.06 -0.04 2.98 2.83 3h4hA1 TYR 196 HD2 0.09 0.00 -0.22 -0.04 7.15 6.99 3h4hA1 TYR 196 HE2 0.07 0.07 -0.11 -0.04 6.85 6.84 3h4hA1 GLU 197 H 0.16 0.10 0.13 -0.55 8.60 8.45 3h4hA1 GLU 197 HA 0.14 0.13 0.36 -0.75 4.29 4.17 3h4hA1 GLU 197 HB2 0.08 -0.07 0.14 -0.04 2.09 2.19 3h4hA1 GLU 197 HB3 0.07 0.04 -0.00 -0.04 1.99 2.06 3h4hA1 GLU 197 HG2 0.05 0.05 0.00 -0.04 2.34 2.40 3h4hA1 GLU 197 HG3 0.06 -0.02 0.06 -0.04 2.34 2.39 3h4hA1 ALA 198 H 0.05 0.04 0.05 -0.55 8.40 7.99 3h4hA1 ALA 198 HA -0.06 0.32 0.81 -0.75 4.34 4.65 3h4hA1 ALA 198 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 3h4hA1 PRO 199 HA -0.33 0.11 0.39 -0.51 4.44 4.10 3h4hA1 PRO 199 HB2 0.10 -0.02 0.03 -0.04 2.28 2.35 3h4hA1 PRO 199 HB3 -0.07 0.16 0.03 -0.04 2.02 2.10 3h4hA1 PRO 199 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 3h4hA1 PRO 199 HG3 0.01 0.12 0.02 -0.04 2.03 2.14 3h4hA1 PRO 199 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 3h4hA1 PRO 199 HD3 -0.09 0.23 0.17 -0.04 3.65 3.92 3h4hA1 GLY 200 H 0.10 0.16 -0.12 -0.55 8.43 8.02 3h4hA1 GLY 200 HA2 0.13 0.09 0.39 -0.51 4.01 4.11 3h4hA1 GLY 200 HA3 0.06 0.08 0.25 -0.51 4.01 3.89 3h4hA1 ASP 201 H 0.00 0.18 -0.39 -0.55 8.40 7.64 3h4hA1 ASP 201 HA 0.02 0.06 0.42 -0.75 4.63 4.38 3h4hA1 ASP 201 HB2 0.13 0.15 0.09 -0.04 2.71 3.03 3h4hA1 ASP 201 HB3 0.23 0.02 0.07 -0.04 2.70 2.98 3h4hA1 ALA 202 H -0.14 0.48 -0.35 -0.55 8.40 7.85 3h4hA1 ALA 202 HA -1.04 0.08 0.49 -0.75 4.34 3.12 3h4hA1 ALA 202 HB3 -0.52 0.05 0.07 -0.04 1.41 0.96 3h4hA1 TYR 203 H -0.13 0.48 -0.37 -0.55 8.29 7.72 3h4hA1 TYR 203 HA -0.77 0.07 0.17 -0.75 4.56 3.28 3h4hA1 TYR 203 HB2 -0.82 0.04 0.16 -0.04 3.06 2.40 3h4hA1 TYR 203 HB3 -0.42 -0.01 0.17 -0.04 2.98 2.68 3h4hA1 TYR 203 HD2 -1.85 -0.00 -0.11 -0.04 7.15 5.15 3h4hA1 TYR 203 HE2 -0.28 -0.00 -0.02 -0.04 6.85 6.51 3h4hA1 GLU 204 H -0.05 0.19 -0.02 -0.55 8.60 8.17 3h4hA1 GLU 204 HA -0.08 0.06 0.37 -0.75 4.29 3.88 3h4hA1 GLU 204 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 3h4hA1 GLU 204 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 3h4hA1 GLU 204 HG2 -0.01 0.02 -0.25 -0.04 2.34 2.07 3h4hA1 GLU 204 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 3h4hA1 ASP 205 H -0.08 0.13 -0.21 -0.55 8.40 7.69 3h4hA1 ASP 205 HA 0.00 0.04 0.36 -0.75 4.63 4.28 3h4hA1 ASP 205 HB2 -0.00 0.08 0.07 -0.04 2.71 2.82 3h4hA1 ASP 205 HB3 0.12 0.00 0.00 -0.04 2.70 2.78 3h4hA1 THR 206 H -0.17 0.54 -0.17 -0.55 8.28 7.93 3h4hA1 THR 206 HA 0.04 0.10 0.54 -0.75 4.39 4.32 3h4hA1 THR 206 HB -0.17 0.03 0.12 -0.04 4.32 4.27 3h4hA1 THR 206 HG23 0.20 0.05 -0.01 -0.04 1.22 1.42 3h4hA1 VAL 207 H -0.35 0.60 0.01 -0.55 8.24 7.95 3h4hA1 VAL 207 HA -0.20 -0.00 0.41 -0.75 4.13 3.58 3h4hA1 VAL 207 HB -0.25 0.08 0.13 -0.04 2.12 2.04 3h4hA1 VAL 207 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.73 3h4hA1 VAL 207 HG23 -0.75 0.05 0.04 -0.04 0.95 0.25 3h4hA1 LYS 208 H -0.09 0.45 -0.23 -0.55 8.42 7.99 3h4hA1 LYS 208 HA -0.03 -0.00 0.37 -0.75 4.32 3.91 3h4hA1 LYS 208 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 3h4hA1 LYS 208 HB3 0.00 0.15 0.12 -0.04 1.79 2.02 3h4hA1 LYS 208 HG2 0.01 0.02 -0.14 -0.04 1.46 1.31 3h4hA1 LYS 208 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 3h4hA1 LYS 208 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 3h4hA1 LYS 208 HD3 0.02 0.02 0.00 -0.04 1.68 1.67 3h4hA1 LYS 208 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 3h4hA1 LYS 208 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 3h4hA1 VAL 209 H 0.02 0.37 -0.25 -0.55 8.24 7.83 3h4hA1 VAL 209 HA 0.09 0.02 0.42 -0.75 4.13 3.90 3h4hA1 VAL 209 HB 0.17 0.16 0.01 -0.04 2.12 2.42 3h4hA1 VAL 209 HG13 0.27 -0.03 -0.16 -0.04 0.97 1.01 3h4hA1 VAL 209 HG23 0.11 0.05 -0.09 -0.04 0.95 0.97 3h4hA1 MET 210 H -0.06 0.58 -0.10 -0.55 8.47 8.35 3h4hA1 MET 210 HA -0.61 -0.01 0.30 -0.75 4.52 3.46 3h4hA1 MET 210 HB2 -0.18 0.07 0.16 -0.04 2.15 2.15 3h4hA1 MET 210 HB3 -0.32 -0.07 -0.02 -0.04 2.03 1.58 3h4hA1 MET 210 HG2 -0.66 -0.04 -0.06 -0.04 2.63 1.83 3h4hA1 MET 210 HG3 -0.17 0.17 -0.00 -0.04 2.56 2.51 3h4hA1 MET 210 HE3 -0.07 -0.03 -0.18 -0.04 2.10 1.77 3h4hA1 ARG 211 H -0.06 0.56 -0.28 -0.55 8.46 8.13 3h4hA1 ARG 211 HA -0.04 -0.00 0.34 -0.75 4.34 3.88 3h4hA1 ARG 211 HB2 -0.02 0.14 0.10 -0.04 1.90 2.08 3h4hA1 ARG 211 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.75 3h4hA1 ARG 211 HG2 -0.04 -0.07 0.00 -0.04 1.67 1.52 3h4hA1 ARG 211 HG3 -0.06 0.19 0.04 -0.04 1.67 1.80 3h4hA1 ARG 211 HD2 -0.04 -0.07 -0.07 -0.04 3.22 3.00 3h4hA1 ARG 211 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 3h4hA1 THR 212 H 0.03 0.43 -0.41 -0.55 8.28 7.78 3h4hA1 THR 212 HA 0.03 0.02 0.51 -0.75 4.39 4.20 3h4hA1 THR 212 HB 0.05 -0.07 0.10 -0.04 4.32 4.37 3h4hA1 THR 212 HG23 0.05 0.02 0.07 -0.04 1.22 1.32 3h4hA1 LEU 213 H 0.04 0.52 -0.42 -0.55 8.37 7.96 3h4hA1 LEU 213 HA 0.11 0.05 0.26 -0.75 4.35 4.02 3h4hA1 LEU 213 HB2 0.05 0.10 -0.03 -0.04 1.64 1.72 3h4hA1 LEU 213 HB3 0.07 -0.09 0.18 -0.04 1.64 1.75 3h4hA1 LEU 213 HG 0.02 0.14 -0.23 -0.04 1.64 1.53 3h4hA1 LEU 213 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 3h4hA1 LEU 213 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 3h4hA1 THR 214 H 0.21 0.16 -0.52 -0.55 8.28 7.57 3h4hA1 THR 214 HA 0.08 0.16 0.85 -0.75 4.39 4.73 3h4hA1 THR 214 HB 0.08 -0.06 0.01 -0.04 4.32 4.30 3h4hA1 THR 214 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 3h4hA1 PRO 215 HA -0.82 0.05 0.42 -0.51 4.44 3.58 3h4hA1 PRO 215 HB2 -0.19 0.03 -0.16 -0.04 2.28 1.91 3h4hA1 PRO 215 HB3 -0.55 -0.01 0.08 -0.04 2.02 1.50 3h4hA1 PRO 215 HG2 -0.08 -0.01 -0.01 -0.04 2.03 1.88 3h4hA1 PRO 215 HG3 -0.09 -0.01 -0.02 -0.04 2.03 1.87 3h4hA1 PRO 215 HD2 -0.01 0.06 0.14 -0.04 3.68 3.82 3h4hA1 PRO 215 HD3 0.07 0.25 -0.01 -0.04 3.65 3.93 3h4hA1 THR 216 H -0.12 0.26 0.41 -0.55 8.28 8.29 3h4hA1 THR 216 HA -0.01 0.15 0.73 -0.75 4.39 4.50 3h4hA1 THR 216 HB 0.20 0.01 0.09 -0.04 4.32 4.57 3h4hA1 THR 216 HG23 0.22 0.08 0.07 -0.04 1.22 1.55 3h4hA1 HIS 217 H 0.03 0.35 0.13 -0.55 8.41 8.38 3h4hA1 HIS 217 HA -0.05 0.30 0.86 -0.75 4.63 4.99 3h4hA1 HIS 217 HB2 0.10 -0.13 -0.01 -0.04 3.26 3.18 3h4hA1 HIS 217 HB3 0.01 0.10 0.01 -0.04 3.20 3.27 3h4hA1 HIS 217 HD2 -0.11 0.04 -0.04 -0.04 6.97 6.81 3h4hA1 HIS 217 HE1 -1.14 -0.02 -0.09 -0.04 7.75 6.46 3h4hA1 VAL 218 H -0.03 0.69 0.05 -0.55 8.24 8.40 3h4hA1 VAL 218 HA -0.07 0.22 0.75 -0.75 4.13 4.28 3h4hA1 VAL 218 HB -0.11 0.00 0.01 -0.04 2.12 1.98 3h4hA1 VAL 218 HG13 -0.06 -0.03 -0.19 -0.04 0.97 0.66 3h4hA1 VAL 218 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 3h4hA1 VAL 219 H -0.07 0.58 0.18 -0.55 8.24 8.39 3h4hA1 VAL 219 HA -0.21 0.31 0.78 -0.75 4.13 4.26 3h4hA1 VAL 219 HB 0.01 0.07 -0.28 -0.04 2.12 1.89 3h4hA1 VAL 219 HG13 0.06 0.00 -0.25 -0.04 0.97 0.75 3h4hA1 VAL 219 HG23 0.14 0.02 -0.31 -0.04 0.95 0.76 3h4hA1 PHE 220 H -0.10 0.31 0.18 -0.55 8.34 8.18 3h4hA1 PHE 220 HA -0.12 0.32 1.01 -0.75 4.62 5.08 3h4hA1 PHE 220 HB2 -0.07 0.00 0.08 -0.04 3.15 3.12 3h4hA1 PHE 220 HB3 -0.12 0.02 -0.01 -0.04 3.06 2.90 3h4hA1 PHE 220 HD2 -0.03 0.07 -0.30 -0.04 7.28 6.98 3h4hA1 PHE 220 HE2 0.11 0.10 -0.21 -0.04 7.38 7.35 3h4hA1 PHE 220 HZ 0.02 -0.11 -0.33 -0.04 7.32 6.86 3h4hA1 ASN 221 H -0.05 0.47 0.29 -0.55 8.53 8.69 3h4hA1 ASN 221 HA -0.08 0.13 0.54 -0.75 4.76 4.60 3h4hA1 ASN 221 HB2 -0.09 -0.15 -0.14 -0.04 2.88 2.46 3h4hA1 ASN 221 HB3 -0.03 0.04 0.10 -0.04 2.79 2.87 3h4hA1 ASN 221 HD21 -0.01 0.30 0.03 -0.04 7.03 7.31 3h4hA1 ASN 221 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 3h4hA1 GLY 222 H 0.03 -0.05 -0.56 -0.55 8.43 7.30 3h4hA1 GLY 222 HA2 0.15 -0.09 0.15 -0.51 4.01 3.70 3h4hA1 GLY 222 HA3 0.06 0.14 0.22 -0.51 4.01 3.93 3h4hA1 ALA 223 H 0.03 0.40 -0.23 -0.55 8.40 8.05 3h4hA1 ALA 223 HA 0.00 0.07 0.59 -0.75 4.34 4.25 3h4hA1 ALA 223 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.35 3h4hA1 VAL 224 H -0.02 0.64 0.30 -0.55 8.24 8.61 3h4hA1 VAL 224 HA -0.06 0.11 0.73 -0.75 4.13 4.15 3h4hA1 VAL 224 HB -0.02 -0.14 0.24 -0.04 2.12 2.16 3h4hA1 VAL 224 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.89 3h4hA1 VAL 224 HG23 0.02 0.06 0.19 -0.04 0.95 1.19 3h4hA1 GLY 225 H -0.08 0.24 0.34 -0.55 8.43 8.38 3h4hA1 GLY 225 HA2 -0.10 -0.02 0.36 -0.51 4.01 3.75 3h4hA1 GLY 225 HA3 -0.06 0.04 0.27 -0.51 4.01 3.75 3h4hA1 ALA 226 H -0.03 0.49 -0.30 -0.55 8.40 8.01 3h4hA1 ALA 226 HA -0.03 0.04 0.39 -0.75 4.34 3.99 3h4hA1 ALA 226 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 3h4hA1 LEU 227 H -0.04 0.03 -0.26 -0.55 8.37 7.55 3h4hA1 LEU 227 HA -0.11 0.48 0.77 -0.75 4.35 4.74 3h4hA1 LEU 227 HB2 -0.02 -0.10 0.15 -0.04 1.64 1.63 3h4hA1 LEU 227 HB3 -0.21 -0.03 0.26 -0.04 1.64 1.61 3h4hA1 LEU 227 HG -0.05 0.00 -0.27 -0.04 1.64 1.28 3h4hA1 LEU 227 HD13 -0.19 -0.03 -0.03 -0.04 0.93 0.63 3h4hA1 LEU 227 HD23 -0.19 0.09 0.01 -0.04 0.89 0.76 3h4hA1 THR 228 H -0.09 0.52 -0.31 -0.55 8.28 7.85 3h4hA1 THR 228 HA -0.19 0.15 0.83 -0.75 4.39 4.43 3h4hA1 THR 228 HB -0.51 -0.09 0.10 -0.04 4.32 3.78 3h4hA1 THR 228 HG23 -0.46 -0.02 -0.23 -0.04 1.22 0.47 3h4hA1 GLY 229 H 0.07 0.12 0.10 -0.55 8.43 8.18 3h4hA1 GLY 229 HA2 0.07 0.04 0.34 -0.51 4.01 3.94 3h4hA1 GLY 229 HA3 0.01 0.06 0.50 -0.51 4.01 4.08 3h4hA1 ASP 230 H 0.01 0.17 0.21 -0.55 8.40 8.24 3h4hA1 ASP 230 HA 0.03 0.07 0.47 -0.75 4.63 4.44 3h4hA1 ASP 230 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 3h4hA1 ASP 230 HB3 0.02 0.03 0.13 -0.04 2.70 2.84 3h4hA1 LYS 231 H -0.00 0.33 -0.54 -0.55 8.42 7.65 3h4hA1 LYS 231 HA 0.02 0.19 0.80 -0.75 4.32 4.58 3h4hA1 LYS 231 HB2 -0.03 0.11 0.03 -0.04 1.87 1.95 3h4hA1 LYS 231 HB3 -0.01 0.07 0.24 -0.04 1.79 2.05 3h4hA1 LYS 231 HG2 0.03 0.00 -0.07 -0.04 1.46 1.38 3h4hA1 LYS 231 HG3 0.01 -0.18 -0.15 -0.04 1.46 1.10 3h4hA1 LYS 231 HD2 0.01 0.12 0.11 -0.04 1.69 1.89 3h4hA1 LYS 231 HD3 0.02 -0.09 0.02 -0.04 1.68 1.58 3h4hA1 LYS 231 HE2 -0.02 0.16 0.07 -0.04 2.99 3.16 3h4hA1 LYS 231 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 3h4hA1 ALA 232 H -0.01 0.23 -0.59 -0.55 8.40 7.48 3h4hA1 ALA 232 HA -0.13 0.23 0.38 -0.75 4.34 4.07 3h4hA1 ALA 232 HB3 0.04 -0.06 -0.14 -0.04 1.41 1.20 3h4hA1 MET 233 H -0.51 0.38 0.34 -0.55 8.47 8.13 3h4hA1 MET 233 HA -0.45 0.10 0.60 -0.75 4.52 4.01 3h4hA1 MET 233 HB2 -1.84 0.01 0.13 -0.04 2.15 0.41 3h4hA1 MET 233 HB3 -1.67 -0.04 0.07 -0.04 2.03 0.34 3h4hA1 MET 233 HG2 -1.39 0.02 0.05 -0.04 2.63 1.27 3h4hA1 MET 233 HG3 -0.77 0.09 0.11 -0.04 2.56 1.95 3h4hA1 MET 233 HE3 -0.82 -0.00 -0.05 -0.04 2.10 1.19 3h4hA1 THR 234 H 0.15 0.19 0.17 -0.55 8.28 8.24 3h4hA1 THR 234 HA 0.06 0.23 1.11 -0.75 4.39 5.03 3h4hA1 THR 234 HB 0.07 0.02 0.09 -0.04 4.32 4.45 3h4hA1 THR 234 HG23 0.06 0.03 -0.19 -0.04 1.22 1.08 3h4hA1 ALA 235 H -0.03 0.59 0.34 -0.55 8.40 8.75 3h4hA1 ALA 235 HA 0.03 0.09 0.32 -0.75 4.34 4.02 3h4hA1 ALA 235 HB3 -0.33 0.02 -0.06 -0.04 1.41 1.00 3h4hA1 ALA 236 H -0.01 0.20 0.15 -0.55 8.40 8.20 3h4hA1 ALA 236 HA -0.00 0.16 0.91 -0.75 4.34 4.65 3h4hA1 ALA 236 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 3h4hA1 VAL 237 H 0.05 0.67 0.15 -0.55 8.24 8.56 3h4hA1 VAL 237 HA 0.10 0.03 0.25 -0.75 4.13 3.76 3h4hA1 VAL 237 HB 0.05 -0.13 0.09 -0.04 2.12 2.08 3h4hA1 VAL 237 HG13 0.03 0.02 -0.16 -0.04 0.97 0.82 3h4hA1 VAL 237 HG23 0.10 0.07 -0.46 -0.04 0.95 0.63 3h4hA1 GLY 238 H 0.03 0.78 0.24 -0.55 8.43 8.93 3h4hA1 GLY 238 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 3h4hA1 GLY 238 HA3 0.02 0.08 0.65 -0.51 4.01 4.25 3h4hA1 GLU 239 H 0.06 0.53 -0.18 -0.55 8.60 8.46 3h4hA1 GLU 239 HA 0.03 0.06 0.53 -0.75 4.29 4.16 3h4hA1 GLU 239 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 3h4hA1 GLU 239 HB3 0.09 -0.04 0.12 -0.04 1.99 2.12 3h4hA1 GLU 239 HG2 0.06 0.03 -0.10 -0.04 2.34 2.29 3h4hA1 GLU 239 HG3 0.04 0.00 0.08 -0.04 2.34 2.42 3h4hA1 LYS 240 H 0.01 0.14 0.28 -0.55 8.42 8.29 3h4hA1 LYS 240 HA -0.18 0.22 0.87 -0.75 4.32 4.47 3h4hA1 LYS 240 HB2 0.01 -0.08 0.33 -0.04 1.87 2.09 3h4hA1 LYS 240 HB3 -0.28 0.00 0.02 -0.04 1.79 1.49 3h4hA1 LYS 240 HG2 0.15 -0.04 -0.05 -0.04 1.46 1.47 3h4hA1 LYS 240 HG3 0.05 0.08 -0.02 -0.04 1.46 1.53 3h4hA1 LYS 240 HD2 0.38 0.04 0.03 -0.04 1.69 2.10 3h4hA1 LYS 240 HD3 0.16 -0.04 0.01 -0.04 1.68 1.77 3h4hA1 LYS 240 HE2 0.06 -0.00 0.06 -0.04 2.99 3.06 3h4hA1 LYS 240 HE3 0.08 -0.06 0.09 -0.04 2.99 3.06 3h4hA1 VAL 241 H -0.28 0.79 0.40 -0.55 8.24 8.61 3h4hA1 VAL 241 HA -0.05 0.26 1.06 -0.75 4.13 4.63 3h4hA1 VAL 241 HB 0.11 -0.03 0.06 -0.04 2.12 2.22 3h4hA1 VAL 241 HG13 0.25 -0.00 -0.28 -0.04 0.97 0.90 3h4hA1 VAL 241 HG23 0.24 0.00 -0.23 -0.04 0.95 0.93 3h4hA1 LEU 242 H -0.21 0.62 0.41 -0.55 8.37 8.65 3h4hA1 LEU 242 HA -0.04 0.31 1.11 -0.75 4.35 4.97 3h4hA1 LEU 242 HB2 -0.33 -0.06 0.04 -0.04 1.64 1.25 3h4hA1 LEU 242 HB3 -0.61 -0.02 0.16 -0.04 1.64 1.13 3h4hA1 LEU 242 HG 0.01 0.01 -0.28 -0.04 1.64 1.34 3h4hA1 LEU 242 HD13 0.36 0.03 -0.24 -0.04 0.93 1.04 3h4hA1 LEU 242 HD23 -0.22 -0.01 -0.12 -0.04 0.89 0.50 3h4hA1 ILE 243 H 0.09 0.73 0.27 -0.55 8.25 8.79 3h4hA1 ILE 243 HA 0.12 0.23 0.97 -0.75 4.18 4.75 3h4hA1 ILE 243 HB 0.21 -0.09 0.09 -0.04 1.89 2.06 3h4hA1 ILE 243 HG12 0.26 0.05 -0.20 -0.04 1.49 1.56 3h4hA1 ILE 243 HG13 0.10 -0.03 -0.34 -0.04 1.21 0.89 3h4hA1 ILE 243 HG23 -0.13 0.01 -0.22 -0.04 0.93 0.55 3h4hA1 ILE 243 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.59 3h4hA1 VAL 244 H 0.11 0.66 0.30 -0.55 8.24 8.76 3h4hA1 VAL 244 HA 0.17 0.20 0.90 -0.75 4.13 4.64 3h4hA1 VAL 244 HB 0.15 0.00 0.14 -0.04 2.12 2.37 3h4hA1 VAL 244 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 3h4hA1 VAL 244 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.80 3h4hA1 HIS 245 H 0.28 0.69 0.32 -0.55 8.41 9.15 3h4hA1 HIS 245 HA 0.10 0.42 0.93 -0.75 4.63 5.32 3h4hA1 HIS 245 HB2 0.28 -0.04 -0.25 -0.04 3.26 3.22 3h4hA1 HIS 245 HB3 0.21 -0.07 -0.03 -0.04 3.20 3.26 3h4hA1 HIS 245 HD2 0.03 0.04 -0.34 -0.04 6.97 6.66 3h4hA1 HIS 245 HE1 -0.29 -0.04 -0.26 -0.04 7.75 7.12 3h4hA1 SER 246 H 0.04 0.45 0.33 -0.55 8.46 8.73 3h4hA1 SER 246 HA 0.14 0.27 1.03 -0.75 4.49 5.18 3h4hA1 SER 246 HB2 0.06 0.04 -0.05 -0.04 3.95 3.95 3h4hA1 SER 246 HB3 0.17 -0.04 -0.23 -0.04 3.93 3.79 3h4hA1 GLN 247 H 0.06 0.69 0.15 -0.55 8.47 8.82 3h4hA1 GLN 247 HA 0.02 0.23 0.67 -0.75 4.36 4.52 3h4hA1 GLN 247 HB2 0.07 -0.04 -0.19 -0.04 2.15 1.96 3h4hA1 GLN 247 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3h4hA1 GLN 247 HG2 0.08 0.03 0.06 -0.04 2.40 2.53 3h4hA1 GLN 247 HG3 0.04 0.07 -0.15 -0.04 2.39 2.31 3h4hA1 GLN 247 HE21 -0.01 -0.11 -0.02 -0.04 6.97 6.79 3h4hA1 GLN 247 HE22 0.01 0.05 -0.19 -0.04 7.69 7.51 3h4hA1 ALA 248 H -0.03 0.27 0.13 -0.55 8.40 8.23 3h4hA1 ALA 248 HA -0.01 0.09 0.48 -0.75 4.34 4.15 3h4hA1 ALA 248 HB3 -0.08 0.04 0.06 -0.04 1.41 1.39 3h4hA1 ASN 249 H -0.01 0.01 -0.13 -0.55 8.53 7.85 3h4hA1 ASN 249 HA -0.02 0.28 0.97 -0.75 4.76 5.24 3h4hA1 ASN 249 HB2 -0.03 -0.01 -0.17 -0.04 2.88 2.62 3h4hA1 ASN 249 HB3 0.03 0.01 -0.04 -0.04 2.79 2.75 3h4hA1 ASN 249 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 3h4hA1 ASN 249 HD22 0.12 0.01 -0.14 -0.04 7.74 7.68 3h4hA1 ARG 250 H 0.01 0.11 0.05 -0.55 8.46 8.07 3h4hA1 ARG 250 HA 0.04 0.15 0.91 -0.75 4.34 4.68 3h4hA1 ARG 250 HB2 0.08 0.03 -0.30 -0.04 1.90 1.67 3h4hA1 ARG 250 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.74 3h4hA1 ARG 250 HG2 0.04 0.16 -0.04 -0.04 1.67 1.79 3h4hA1 ARG 250 HG3 0.06 -0.01 0.10 -0.04 1.67 1.78 3h4hA1 ARG 250 HD2 0.14 0.01 -0.06 -0.04 3.22 3.28 3h4hA1 ARG 250 HD3 0.04 -0.06 -0.04 -0.04 3.22 3.12 3h4hA1 ASP 251 H 0.03 0.13 0.17 -0.55 8.40 8.18 3h4hA1 ASP 251 HA -0.18 0.14 0.52 -0.75 4.63 4.36 3h4hA1 ASP 251 HB2 0.11 -0.01 0.05 -0.04 2.71 2.82 3h4hA1 ASP 251 HB3 -0.11 0.08 0.02 -0.04 2.70 2.65 3h4hA1 THR 252 H -0.36 0.70 0.34 -0.55 8.28 8.41 3h4hA1 THR 252 HA -0.05 0.10 0.42 -0.75 4.39 4.11 3h4hA1 THR 252 HB 0.01 0.11 -0.10 -0.04 4.32 4.30 3h4hA1 THR 252 HG23 -0.15 0.03 -0.17 -0.04 1.22 0.88 3h4hA1 ARG 253 H -0.10 0.06 -0.02 -0.55 8.46 7.84 3h4hA1 ARG 253 HA -0.10 0.42 0.98 -0.75 4.34 4.89 3h4hA1 ARG 253 HB2 0.04 0.10 0.02 -0.04 1.90 2.02 3h4hA1 ARG 253 HB3 0.23 0.03 -0.19 -0.04 1.80 1.83 3h4hA1 ARG 253 HG2 0.01 -0.12 -0.01 -0.04 1.67 1.50 3h4hA1 ARG 253 HG3 0.03 -0.10 -0.02 -0.04 1.67 1.54 3h4hA1 ARG 253 HD2 0.06 -0.05 -0.32 -0.04 3.22 2.86 3h4hA1 ARG 253 HD3 0.07 0.08 -0.18 -0.04 3.22 3.15 3h4hA1 PRO 254 HA -0.55 0.32 0.52 -0.51 4.44 4.22 3h4hA1 PRO 254 HB2 -1.36 -0.04 -0.15 -0.04 2.28 0.68 3h4hA1 PRO 254 HB3 -0.64 0.05 -0.11 -0.04 2.02 1.28 3h4hA1 PRO 254 HG2 -0.42 0.05 -0.18 -0.04 2.03 1.45 3h4hA1 PRO 254 HG3 -1.04 0.03 -0.16 -0.04 2.03 0.82 3h4hA1 PRO 254 HD2 -0.61 0.04 -0.20 -0.04 3.68 2.88 3h4hA1 PRO 254 HD3 -0.36 0.09 -0.32 -0.04 3.65 3.01 3h4hA1 HIS 255 H -0.58 0.52 0.31 -0.55 8.41 8.12 3h4hA1 HIS 255 HA -0.76 0.18 0.70 -0.75 4.63 4.00 3h4hA1 HIS 255 HB2 -0.22 0.04 -0.13 -0.04 3.26 2.91 3h4hA1 HIS 255 HB3 -0.05 -0.07 0.00 -0.04 3.20 3.03 3h4hA1 HIS 255 HD2 0.03 -0.13 -0.63 -0.04 6.97 6.19 3h4hA1 HIS 255 HE1 -0.08 -0.07 -0.04 -0.04 7.75 7.52 3h4hA1 LEU 256 H -0.39 0.26 -0.05 -0.55 8.37 7.65 3h4hA1 LEU 256 HA 0.24 0.17 0.85 -0.75 4.35 4.85 3h4hA1 LEU 256 HB2 0.26 -0.01 -0.11 -0.04 1.64 1.75 3h4hA1 LEU 256 HB3 -0.11 -0.02 -0.07 -0.04 1.64 1.40 3h4hA1 LEU 256 HG 0.07 -0.04 -0.34 -0.04 1.64 1.30 3h4hA1 LEU 256 HD13 0.15 0.04 -0.20 -0.04 0.93 0.88 3h4hA1 LEU 256 HD23 -0.59 -0.01 -0.12 -0.04 0.89 0.12 3h4hA1 ILE 257 H 0.27 0.81 0.27 -0.55 8.25 9.06 3h4hA1 ILE 257 HA 0.32 0.04 0.45 -0.75 4.18 4.23 3h4hA1 ILE 257 HB 0.17 -0.14 0.28 -0.04 1.89 2.16 3h4hA1 ILE 257 HG12 0.12 -0.00 -0.05 -0.04 1.49 1.51 3h4hA1 ILE 257 HG13 0.28 0.05 -0.08 -0.04 1.21 1.42 3h4hA1 ILE 257 HG23 0.08 0.01 -0.07 -0.04 0.93 0.90 3h4hA1 ILE 257 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3h4hA1 GLY 258 H 0.09 0.22 0.25 -0.55 8.43 8.44 3h4hA1 GLY 258 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 3h4hA1 GLY 258 HA3 -0.08 0.17 0.76 -0.51 4.01 4.34 3h4hA1 GLY 259 H -0.00 0.45 -0.23 -0.55 8.43 8.11 3h4hA1 GLY 259 HA2 -0.00 0.14 0.77 -0.51 4.01 4.41 3h4hA1 GLY 259 HA3 -0.40 -0.05 0.23 -0.51 4.01 3.28 3h4hA1 HIS 260 H -1.33 0.22 0.18 -0.55 8.41 6.94 3h4hA1 HIS 260 HA -0.12 0.26 0.63 -0.75 4.63 4.64 3h4hA1 HIS 260 HB2 -0.09 -0.13 -0.15 -0.04 3.26 2.86 3h4hA1 HIS 260 HB3 -0.08 0.08 -0.14 -0.04 3.20 3.02 3h4hA1 HIS 260 HD2 -0.01 0.03 -0.16 -0.04 6.97 6.79 3h4hA1 HIS 260 HE1 0.04 -0.02 -0.12 -0.04 7.75 7.61 3h4hA1 GLY 261 H 0.07 0.67 0.05 -0.55 8.43 8.67 3h4hA1 GLY 261 HA2 -0.32 0.17 0.75 -0.51 4.01 4.09 3h4hA1 GLY 261 HA3 -0.82 -0.01 0.22 -0.51 4.01 2.89 3h4hA1 ASP 262 H 0.07 0.34 0.14 -0.55 8.40 8.41 3h4hA1 ASP 262 HA -0.20 -0.05 0.42 -0.75 4.63 4.04 3h4hA1 ASP 262 HB2 0.10 0.13 0.16 -0.04 2.71 3.05 3h4hA1 ASP 262 HB3 -0.42 -0.01 0.04 -0.04 2.70 2.27 3h4hA1 TYR 263 H -0.01 0.44 0.12 -0.55 8.29 8.29 3h4hA1 TYR 263 HA -0.37 0.35 0.81 -0.75 4.56 4.59 3h4hA1 TYR 263 HB2 -0.48 -0.08 0.08 -0.04 3.06 2.53 3h4hA1 TYR 263 HB3 -0.85 0.06 0.03 -0.04 2.98 2.18 3h4hA1 TYR 263 HD2 -0.22 0.02 -0.04 -0.04 7.15 6.87 3h4hA1 TYR 263 HE2 -0.14 -0.03 -0.05 -0.04 6.85 6.59 3h4hA1 VAL 264 H -0.41 0.86 0.17 -0.55 8.24 8.31 3h4hA1 VAL 264 HA -0.32 0.26 1.09 -0.75 4.13 4.40 3h4hA1 VAL 264 HB -0.32 -0.06 0.08 -0.04 2.12 1.77 3h4hA1 VAL 264 HG13 -0.58 -0.01 -0.28 -0.04 0.97 0.05 3h4hA1 VAL 264 HG23 -0.94 0.01 -0.25 -0.04 0.95 -0.27 3h4hA1 TRP 265 H 0.37 0.55 0.18 -0.55 7.97 8.52 3h4hA1 TRP 265 HA 0.03 0.18 0.86 -0.75 4.62 4.93 3h4hA1 TRP 265 HB2 0.10 -0.03 0.21 -0.04 3.23 3.46 3h4hA1 TRP 265 HB3 0.02 -0.03 -0.01 -0.04 3.23 3.17 3h4hA1 TRP 265 HD1 0.16 0.42 -0.03 -0.04 7.22 7.72 3h4hA1 TRP 265 HE1 0.11 0.15 0.01 -0.04 10.20 10.43 3h4hA1 TRP 265 HE3 0.15 0.13 -0.11 -0.04 7.59 7.72 3h4hA1 TRP 265 HZ2 -0.17 0.22 0.00 -0.04 7.44 7.44 3h4hA1 TRP 265 HZ3 0.17 -0.03 -0.25 -0.04 7.13 6.98 3h4hA1 TRP 265 HH2 -0.21 -0.04 -0.14 -0.04 7.19 6.76 3h4hA1 ALA 266 H 0.06 0.28 0.06 -0.55 8.40 8.26 3h4hA1 ALA 266 HA 0.15 0.04 0.24 -0.75 4.34 4.02 3h4hA1 ALA 266 HB3 0.14 0.04 0.13 -0.04 1.41 1.68 3h4hA1 THR 267 H 0.11 0.03 -0.07 -0.55 8.28 7.80 3h4hA1 THR 267 HA 0.05 0.21 0.74 -0.75 4.39 4.63 3h4hA1 THR 267 HB 0.02 0.05 0.17 -0.04 4.32 4.52 3h4hA1 THR 267 HG23 0.07 -0.00 0.06 -0.04 1.22 1.30 3h4hA1 GLY 268 H 0.11 0.09 -0.50 -0.55 8.43 7.58 3h4hA1 GLY 268 HA2 -0.05 -0.09 0.36 -0.51 4.01 3.72 3h4hA1 GLY 268 HA3 -0.18 0.45 0.57 -0.51 4.01 4.34 3h4hA1 LYS 269 H -0.06 0.01 -0.31 -0.55 8.42 7.51 3h4hA1 LYS 269 HA -0.47 0.24 0.93 -0.75 4.32 4.26 3h4hA1 LYS 269 HB2 -0.03 -0.09 0.08 -0.04 1.87 1.79 3h4hA1 LYS 269 HB3 -0.08 0.02 0.06 -0.04 1.79 1.74 3h4hA1 LYS 269 HG2 -0.16 0.15 -0.14 -0.04 1.46 1.26 3h4hA1 LYS 269 HG3 -0.09 -0.03 -0.03 -0.04 1.46 1.27 3h4hA1 LYS 269 HD2 -0.45 -0.02 -0.12 -0.04 1.69 1.07 3h4hA1 LYS 269 HD3 -0.70 0.06 -0.33 -0.04 1.68 0.66 3h4hA1 LYS 269 HE2 -0.26 -0.07 0.01 -0.04 2.99 2.63 3h4hA1 LYS 269 HE3 -1.31 -0.06 -0.07 -0.04 2.99 1.52 3h4hA1 PHE 270 H -0.27 0.54 0.11 -0.55 8.34 8.17 3h4hA1 PHE 270 HA -0.19 0.12 0.19 -0.75 4.62 3.99 3h4hA1 PHE 270 HB2 -0.11 0.01 -0.04 -0.04 3.15 2.96 3h4hA1 PHE 270 HB3 -0.18 0.00 0.04 -0.04 3.06 2.88 3h4hA1 PHE 270 HD2 -1.08 0.05 -0.11 -0.04 7.28 6.10 3h4hA1 PHE 270 HE2 -0.64 -0.00 -0.18 -0.04 7.38 6.51 3h4hA1 PHE 270 HZ -0.33 -0.01 -0.16 -0.04 7.32 6.78 3h4hA1 ASN 271 H 0.11 0.10 -0.18 -0.55 8.53 8.01 3h4hA1 ASN 271 HA 0.14 0.16 0.69 -0.75 4.76 4.99 3h4hA1 ASN 271 HB2 0.08 -0.01 0.03 -0.04 2.88 2.94 3h4hA1 ASN 271 HB3 0.07 -0.00 0.09 -0.04 2.79 2.91 3h4hA1 ASN 271 HD21 0.07 0.00 0.05 -0.04 7.03 7.11 3h4hA1 ASN 271 HD22 0.07 0.01 0.05 -0.04 7.74 7.82 3h4hA1 THR 272 H 0.16 0.25 -0.38 -0.55 8.28 7.76 3h4hA1 THR 272 HA 0.10 0.12 0.76 -0.75 4.39 4.62 3h4hA1 THR 272 HB 0.14 0.07 0.17 -0.04 4.32 4.66 3h4hA1 THR 272 HG23 0.08 0.01 -0.03 -0.04 1.22 1.24 3h4hA1 PRO 273 HA 0.14 0.12 0.22 -0.51 4.44 4.42 3h4hA1 PRO 273 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 3h4hA1 PRO 273 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 3h4hA1 PRO 273 HG2 0.04 -0.02 0.09 -0.04 2.03 2.09 3h4hA1 PRO 273 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 3h4hA1 PRO 273 HD2 0.06 0.02 0.16 -0.04 3.68 3.88 3h4hA1 PRO 273 HD3 0.08 0.28 0.23 -0.04 3.65 4.19 3h4hA1 PRO 274 HA -0.34 0.06 0.58 -0.51 4.44 4.23 3h4hA1 PRO 274 HB2 -0.72 0.02 -0.04 -0.04 2.28 1.50 3h4hA1 PRO 274 HB3 -2.19 -0.03 -0.14 -0.04 2.02 -0.38 3h4hA1 PRO 274 HG2 -0.23 -0.07 0.09 -0.04 2.03 1.77 3h4hA1 PRO 274 HG3 -0.64 0.07 0.06 -0.04 2.03 1.47 3h4hA1 PRO 274 HD2 -0.03 -0.03 0.13 -0.04 3.68 3.71 3h4hA1 PRO 274 HD3 0.14 0.26 0.12 -0.04 3.65 4.13 3h4hA1 ASP 275 H -0.18 0.31 0.42 -0.55 8.40 8.41 3h4hA1 ASP 275 HA -0.10 0.10 0.74 -0.75 4.63 4.62 3h4hA1 ASP 275 HB2 -0.10 -0.05 0.17 -0.04 2.71 2.68 3h4hA1 ASP 275 HB3 -0.06 0.03 0.13 -0.04 2.70 2.76 3h4hA1 VAL 276 H -0.12 0.19 0.20 -0.55 8.24 7.96 3h4hA1 VAL 276 HA -0.29 0.30 1.00 -0.75 4.13 4.38 3h4hA1 VAL 276 HB -0.32 0.06 0.21 -0.04 2.12 2.03 3h4hA1 VAL 276 HG13 -0.18 0.01 -0.10 -0.04 0.97 0.66 3h4hA1 VAL 276 HG23 -0.12 -0.02 -0.02 -0.04 0.95 0.75 3h4hA1 ASP 277 H -0.26 0.40 0.31 -0.55 8.40 8.31 3h4hA1 ASP 277 HA -0.16 -0.02 0.28 -0.75 4.63 3.98 3h4hA1 ASP 277 HB2 -0.10 0.13 -0.03 -0.04 2.71 2.67 3h4hA1 ASP 277 HB3 -0.14 -0.02 0.18 -0.04 2.70 2.68 3h4hA1 GLN 278 H -0.11 0.48 -0.18 -0.55 8.47 8.12 3h4hA1 GLN 278 HA 0.07 0.08 0.28 -0.75 4.36 4.03 3h4hA1 GLN 278 HB2 -0.10 -0.06 -0.06 -0.04 2.15 1.90 3h4hA1 GLN 278 HB3 0.32 -0.01 -0.25 -0.04 2.02 2.04 3h4hA1 GLN 278 HG2 -0.12 0.00 -0.43 -0.04 2.40 1.81 3h4hA1 GLN 278 HG3 -0.10 -0.05 -0.16 -0.04 2.39 2.04 3h4hA1 GLN 278 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 3h4hA1 GLN 278 HE22 -0.05 0.40 -0.12 -0.04 7.69 7.87 3h4hA1 GLU 279 H 0.15 0.12 0.17 -0.55 8.60 8.49 3h4hA1 GLU 279 HA 0.11 0.19 0.87 -0.75 4.29 4.70 3h4hA1 GLU 279 HB2 0.18 0.01 0.07 -0.04 2.09 2.30 3h4hA1 GLU 279 HB3 0.15 0.05 0.12 -0.04 1.99 2.26 3h4hA1 GLU 279 HG2 0.09 -0.03 0.18 -0.04 2.34 2.54 3h4hA1 GLU 279 HG3 0.07 0.04 0.05 -0.04 2.34 2.46 3h4hA1 THR 280 H 0.16 0.15 0.10 -0.55 8.28 8.14 3h4hA1 THR 280 HA -0.22 0.34 0.86 -0.75 4.39 4.62 3h4hA1 THR 280 HB -0.02 -0.07 0.05 -0.04 4.32 4.23 3h4hA1 THR 280 HG23 -0.10 0.05 -0.21 -0.04 1.22 0.91 3h4hA1 TRP 281 H -0.53 0.48 0.09 -0.55 7.97 7.46 3h4hA1 TRP 281 HA 0.06 0.16 0.84 -0.75 4.62 4.92 3h4hA1 TRP 281 HB2 0.05 -0.01 0.03 -0.04 3.23 3.26 3h4hA1 TRP 281 HB3 0.03 -0.04 -0.06 -0.04 3.23 3.12 3h4hA1 TRP 281 HD1 0.02 0.05 -0.26 -0.04 7.22 6.99 3h4hA1 TRP 281 HE1 0.11 0.02 -0.23 -0.04 10.20 10.06 3h4hA1 TRP 281 HE3 -0.03 -0.14 -0.52 -0.04 7.59 6.86 3h4hA1 TRP 281 HZ2 0.25 0.01 -0.24 -0.04 7.44 7.43 3h4hA1 TRP 281 HZ3 -0.17 0.07 -0.37 -0.04 7.13 6.62 3h4hA1 TRP 281 HH2 -0.08 0.01 -0.34 -0.04 7.19 6.75 3h4hA1 PHE 282 H 0.37 0.19 0.13 -0.55 8.34 8.48 3h4hA1 PHE 282 HA 0.00 0.27 1.09 -0.75 4.62 5.23 3h4hA1 PHE 282 HB2 0.04 -0.01 -0.17 -0.04 3.15 2.97 3h4hA1 PHE 282 HB3 0.06 -0.04 0.07 -0.04 3.06 3.12 3h4hA1 PHE 282 HD2 0.02 -0.01 -0.13 -0.04 7.28 7.12 3h4hA1 PHE 282 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.20 3h4hA1 PHE 282 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.19 3h4hA1 ILE 283 H -0.50 0.59 0.20 -0.55 8.25 8.00 3h4hA1 ILE 283 HA -0.12 0.33 0.85 -0.75 4.18 4.48 3h4hA1 ILE 283 HB -0.16 -0.12 -0.02 -0.04 1.89 1.55 3h4hA1 ILE 283 HG12 0.11 0.22 -0.15 -0.04 1.49 1.63 3h4hA1 ILE 283 HG13 0.09 -0.16 -0.47 -0.04 1.21 0.62 3h4hA1 ILE 283 HG23 -0.00 0.05 -0.37 -0.04 0.93 0.57 3h4hA1 ILE 283 HD13 0.10 -0.01 -0.18 -0.04 0.88 0.75 3h4hA1 PRO 284 HA -0.29 -0.05 0.46 -0.51 4.44 4.04 3h4hA1 PRO 284 HB2 0.04 0.18 -0.14 -0.04 2.28 2.31 3h4hA1 PRO 284 HB3 0.13 -0.04 0.02 -0.04 2.02 2.10 3h4hA1 PRO 284 HG2 0.02 0.07 -0.09 -0.04 2.03 1.99 3h4hA1 PRO 284 HG3 0.07 0.01 -0.00 -0.04 2.03 2.07 3h4hA1 PRO 284 HD2 -0.03 0.17 0.13 -0.04 3.68 3.91 3h4hA1 PRO 284 HD3 0.01 0.14 0.03 -0.04 3.65 3.79 3h4hA1 GLY 285 H -0.02 -0.02 -0.07 -0.55 8.43 7.77 3h4hA1 GLY 285 HA2 -0.01 0.13 0.02 -0.51 4.01 3.64 3h4hA1 GLY 285 HA3 0.01 0.00 -0.27 -0.51 4.01 3.25 3h4hA1 GLY 286 H 0.03 0.25 0.01 -0.55 8.43 8.18 3h4hA1 GLY 286 HA2 0.13 0.03 0.37 -0.51 4.01 4.03 3h4hA1 GLY 286 HA3 0.14 0.05 0.63 -0.51 4.01 4.32 3h4hA1 ALA 287 H 0.04 0.41 0.13 -0.55 8.40 8.43 3h4hA1 ALA 287 HA 0.12 0.05 0.82 -0.75 4.34 4.57 3h4hA1 ALA 287 HB3 0.03 0.06 -0.05 -0.04 1.41 1.41 3h4hA1 ALA 288 H -0.01 0.25 0.16 -0.55 8.40 8.25 3h4hA1 ALA 288 HA 0.08 0.20 0.91 -0.75 4.34 4.78 3h4hA1 ALA 288 HB3 -0.01 -0.01 -0.23 -0.04 1.41 1.13 3h4hA1 GLY 289 H 0.15 0.63 0.32 -0.55 8.43 8.99 3h4hA1 GLY 289 HA2 0.07 0.16 0.65 -0.51 4.01 4.38 3h4hA1 GLY 289 HA3 0.17 0.03 0.33 -0.51 4.01 4.02 3h4hA1 ALA 290 H 0.24 0.43 0.21 -0.55 8.40 8.73 3h4hA1 ALA 290 HA 0.23 0.31 0.92 -0.75 4.34 5.05 3h4hA1 ALA 290 HB3 0.27 -0.00 -0.07 -0.04 1.41 1.56 3h4hA1 ALA 291 H 0.19 0.66 0.27 -0.55 8.40 8.98 3h4hA1 ALA 291 HA -0.14 0.22 1.09 -0.75 4.34 4.76 3h4hA1 ALA 291 HB3 -0.48 -0.01 -0.01 -0.04 1.41 0.87 3h4hA1 PHE 292 H 0.11 0.76 0.36 -0.55 8.34 9.01 3h4hA1 PHE 292 HA 0.13 0.31 0.99 -0.75 4.62 5.30 3h4hA1 PHE 292 HB2 0.37 0.01 -0.05 -0.04 3.15 3.43 3h4hA1 PHE 292 HB3 0.23 -0.11 0.16 -0.04 3.06 3.30 3h4hA1 PHE 292 HD2 0.25 -0.05 -0.30 -0.04 7.28 7.14 3h4hA1 PHE 292 HE2 0.13 -0.02 -0.39 -0.04 7.38 7.07 3h4hA1 PHE 292 HZ 0.05 0.13 -0.29 -0.04 7.32 7.17 3h4hA1 TYR 293 H -0.19 0.74 0.35 -0.55 8.29 8.64 3h4hA1 TYR 293 HA -0.04 0.01 0.88 -0.75 4.56 4.66 3h4hA1 TYR 293 HB2 -0.22 0.07 -0.06 -0.04 3.06 2.81 3h4hA1 TYR 293 HB3 -0.47 0.00 0.02 -0.04 2.98 2.48 3h4hA1 TYR 293 HD2 -0.94 -0.09 -0.06 -0.04 7.15 6.02 3h4hA1 TYR 293 HE2 -0.36 0.01 -0.05 -0.04 6.85 6.41 3h4hA1 THR 294 H -0.48 0.16 0.11 -0.55 8.28 7.53 3h4hA1 THR 294 HA -0.25 0.35 1.00 -0.75 4.39 4.73 3h4hA1 THR 294 HB -0.18 -0.05 0.10 -0.04 4.32 4.16 3h4hA1 THR 294 HG23 -0.06 0.05 -0.26 -0.04 1.22 0.90 3h4hA1 PHE 295 H -0.08 0.49 0.13 -0.55 8.34 8.32 3h4hA1 PHE 295 HA -0.38 0.01 0.42 -0.75 4.62 3.91 3h4hA1 PHE 295 HB2 -0.11 0.11 0.02 -0.04 3.15 3.13 3h4hA1 PHE 295 HB3 -0.05 0.04 -0.18 -0.04 3.06 2.83 3h4hA1 PHE 295 HD2 -0.25 0.08 -0.08 -0.04 7.28 6.99 3h4hA1 PHE 295 HE2 -0.88 0.02 -0.18 -0.04 7.38 6.29 3h4hA1 PHE 295 HZ -1.18 -0.00 -0.21 -0.04 7.32 5.88 3h4hA1 GLN 296 H 0.11 0.10 0.23 -0.55 8.47 8.35 3h4hA1 GLN 296 HA -0.02 0.13 0.89 -0.75 4.36 4.61 3h4hA1 GLN 296 HB2 0.03 0.04 0.07 -0.04 2.15 2.25 3h4hA1 GLN 296 HB3 -0.05 -0.04 0.09 -0.04 2.02 1.98 3h4hA1 GLN 296 HG2 -0.17 0.17 -0.05 -0.04 2.40 2.31 3h4hA1 GLN 296 HG3 -0.04 -0.02 0.01 -0.04 2.39 2.29 3h4hA1 GLN 296 HE21 -0.05 -0.02 0.02 -0.04 6.97 6.88 3h4hA1 GLN 296 HE22 -0.06 -0.03 0.06 -0.04 7.69 7.62 3h4hA1 GLN 297 H 0.29 0.07 0.12 -0.55 8.47 8.40 3h4hA1 GLN 297 HA -0.02 0.22 0.89 -0.75 4.36 4.69 3h4hA1 GLN 297 HB2 0.20 0.01 0.01 -0.04 2.15 2.33 3h4hA1 GLN 297 HB3 -0.01 0.13 0.03 -0.04 2.02 2.12 3h4hA1 GLN 297 HG2 -0.15 -0.13 -0.43 -0.04 2.40 1.64 3h4hA1 GLN 297 HG3 -0.23 0.06 -0.05 -0.04 2.39 2.12 3h4hA1 GLN 297 HE21 -1.38 0.24 0.15 -0.04 6.97 5.94 3h4hA1 GLN 297 HE22 -0.60 -0.00 -0.04 -0.04 7.69 7.00 3h4hA1 PRO 298 HA 0.23 0.12 0.35 -0.51 4.44 4.63 3h4hA1 PRO 298 HB2 0.18 0.03 -0.07 -0.04 2.28 2.38 3h4hA1 PRO 298 HB3 0.16 -0.07 -0.54 -0.04 2.02 1.53 3h4hA1 PRO 298 HG2 0.45 0.01 -0.15 -0.04 2.03 2.29 3h4hA1 PRO 298 HG3 0.29 0.00 -0.34 -0.04 2.03 1.95 3h4hA1 PRO 298 HD2 0.37 0.00 0.10 -0.04 3.68 4.10 3h4hA1 PRO 298 HD3 0.16 0.29 -0.34 -0.04 3.65 3.72 3h4hA1 GLY 299 H 0.17 0.58 0.27 -0.55 8.43 8.91 3h4hA1 GLY 299 HA2 0.09 -0.04 0.33 -0.51 4.01 3.88 3h4hA1 GLY 299 HA3 0.11 0.23 0.85 -0.51 4.01 4.69 3h4hA1 ILE 300 H 0.02 0.10 0.18 -0.55 8.25 8.00 3h4hA1 ILE 300 HA 0.15 0.30 0.94 -0.75 4.18 4.81 3h4hA1 ILE 300 HB -0.06 -0.04 0.14 -0.04 1.89 1.89 3h4hA1 ILE 300 HG12 0.01 -0.08 0.09 -0.04 1.49 1.47 3h4hA1 ILE 300 HG13 -0.02 -0.01 0.04 -0.04 1.21 1.18 3h4hA1 ILE 300 HG23 -0.20 0.01 -0.06 -0.04 0.93 0.65 3h4hA1 ILE 300 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 3h4hA1 TYR 301 H 0.40 0.63 0.38 -0.55 8.29 9.14 3h4hA1 TYR 301 HA 0.12 0.25 0.83 -0.75 4.56 5.01 3h4hA1 TYR 301 HB2 0.33 -0.14 -0.02 -0.04 3.06 3.19 3h4hA1 TYR 301 HB3 0.25 0.07 -0.07 -0.04 2.98 3.19 3h4hA1 TYR 301 HD2 0.16 0.03 -0.40 -0.04 7.15 6.90 3h4hA1 TYR 301 HE2 0.20 0.08 -0.46 -0.04 6.85 6.63 3h4hA1 ALA 302 H 0.22 0.25 0.24 -0.55 8.40 8.56 3h4hA1 ALA 302 HA 0.40 0.31 1.05 -0.75 4.34 5.35 3h4hA1 ALA 302 HB3 0.16 -0.01 0.08 -0.04 1.41 1.61 3h4hA1 TYR 303 H 0.45 0.84 0.22 -0.55 8.29 9.24 3h4hA1 TYR 303 HA 0.22 0.24 0.94 -0.75 4.56 5.21 3h4hA1 TYR 303 HB2 0.49 -0.02 -0.18 -0.04 3.06 3.31 3h4hA1 TYR 303 HB3 0.27 -0.04 -0.05 -0.04 2.98 3.12 3h4hA1 TYR 303 HD2 0.08 -0.04 -0.22 -0.04 7.15 6.93 3h4hA1 TYR 303 HE2 0.08 -0.01 -0.24 -0.04 6.85 6.64 3h4hA1 VAL 304 H -0.21 0.64 0.29 -0.55 8.24 8.42 3h4hA1 VAL 304 HA 0.17 0.27 1.10 -0.75 4.13 4.92 3h4hA1 VAL 304 HB -0.08 0.18 -0.01 -0.04 2.12 2.17 3h4hA1 VAL 304 HG13 0.04 -0.03 -0.22 -0.04 0.97 0.72 3h4hA1 VAL 304 HG23 -0.10 -0.01 -0.25 -0.04 0.95 0.55 3h4hA1 ASN 305 H 0.07 0.53 0.18 -0.55 8.53 8.76 3h4hA1 ASN 305 HA -0.08 0.03 0.48 -0.75 4.76 4.44 3h4hA1 ASN 305 HB2 0.12 0.03 0.04 -0.04 2.88 3.03 3h4hA1 ASN 305 HB3 -0.05 0.10 0.15 -0.04 2.79 2.95 3h4hA1 ASN 305 HD21 0.00 0.09 -0.00 -0.04 7.03 7.08 3h4hA1 ASN 305 HD22 0.03 0.06 -0.04 -0.04 7.74 7.75 3h4hA1 HIS 306 H -0.02 0.74 0.09 -0.55 8.41 8.67 3h4hA1 HIS 306 HA -0.11 0.12 0.32 -0.75 4.63 4.21 3h4hA1 HIS 306 HB2 -0.15 0.11 -0.03 -0.04 3.26 3.15 3h4hA1 HIS 306 HB3 -0.11 -0.00 0.04 -0.04 3.20 3.09 3h4hA1 HIS 306 HD2 -0.69 0.01 -0.10 -0.04 6.97 6.14 3h4hA1 HIS 306 HE1 -0.13 -0.02 0.01 -0.04 7.75 7.56 3h4hA1 ASN 307 H -0.01 0.06 -0.45 -0.55 8.53 7.59 3h4hA1 ASN 307 HA 0.01 0.17 0.69 -0.75 4.76 4.88 3h4hA1 ASN 307 HB2 0.02 0.08 0.10 -0.04 2.88 3.03 3h4hA1 ASN 307 HB3 -0.02 -0.00 0.13 -0.04 2.79 2.86 3h4hA1 ASN 307 HD21 -0.00 0.04 0.00 -0.04 7.03 7.03 3h4hA1 ASN 307 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 3h4hA1 LEU 308 H -0.08 0.25 -0.12 -0.55 8.37 7.88 3h4hA1 LEU 308 HA -0.17 0.13 0.25 -0.75 4.35 3.81 3h4hA1 LEU 308 HB2 -0.11 -0.01 0.02 -0.04 1.64 1.51 3h4hA1 LEU 308 HB3 -0.15 0.04 0.05 -0.04 1.64 1.54 3h4hA1 LEU 308 HG -0.43 0.05 -0.04 -0.04 1.64 1.18 3h4hA1 LEU 308 HD13 -0.17 0.00 -0.01 -0.04 0.93 0.71 3h4hA1 LEU 308 HD23 -0.63 0.02 -0.07 -0.04 0.89 0.17 3h4hA1 ILE 309 H -0.05 0.01 -0.28 -0.55 8.25 7.37 3h4hA1 ILE 309 HA -0.06 0.16 0.64 -0.75 4.18 4.18 3h4hA1 ILE 309 HB -0.04 -0.06 0.01 -0.04 1.89 1.76 3h4hA1 ILE 309 HG12 -0.03 0.05 0.01 -0.04 1.49 1.48 3h4hA1 ILE 309 HG13 -0.04 -0.11 0.00 -0.04 1.21 1.02 3h4hA1 ILE 309 HG23 -0.04 0.02 -0.10 -0.04 0.93 0.77 3h4hA1 ILE 309 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 3h4hA1 GLU 310 H -0.06 0.06 -0.20 -0.55 8.60 7.85 3h4hA1 GLU 310 HA -0.08 0.06 0.38 -0.75 4.29 3.90 3h4hA1 GLU 310 HB2 -0.06 0.09 0.12 -0.04 2.09 2.20 3h4hA1 GLU 310 HB3 -0.07 -0.02 0.01 -0.04 1.99 1.87 3h4hA1 GLU 310 HG2 -0.04 0.07 -0.03 -0.04 2.34 2.29 3h4hA1 GLU 310 HG3 -0.03 -0.11 0.02 -0.04 2.34 2.18 3h4hA1 ALA 311 H -0.10 0.52 -0.09 -0.55 8.40 8.18 3h4hA1 ALA 311 HA -0.18 -0.02 0.21 -0.75 4.34 3.59 3h4hA1 ALA 311 HB3 -0.13 0.10 0.07 -0.04 1.41 1.42 3h4hA1 GLU 313 HA -0.05 -0.11 0.33 -0.75 4.29 3.71 3h4hA1 GLU 313 HB2 -0.06 0.14 0.13 -0.04 2.09 2.26 3h4hA1 GLU 313 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.88 3h4hA1 GLU 313 HG2 -0.05 -0.01 0.12 -0.04 2.34 2.37 3h4hA1 GLU 313 HG3 -0.04 -0.07 0.07 -0.04 2.34 2.26 3h4hA1 LEU 314 H -0.09 0.40 -0.18 -0.55 8.37 7.96 3h4hA1 LEU 314 HA -0.12 0.20 0.90 -0.75 4.35 4.57 3h4hA1 LEU 314 HB2 -0.09 0.06 0.15 -0.04 1.64 1.72 3h4hA1 LEU 314 HB3 -0.09 -0.21 0.03 -0.04 1.64 1.32 3h4hA1 LEU 314 HG -0.07 0.03 -0.21 -0.04 1.64 1.35 3h4hA1 LEU 314 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.61 3h4hA1 LEU 314 HD23 -0.10 0.06 -0.22 -0.04 0.89 0.59 3h4hA1 GLY 315 H -0.12 0.26 -0.04 -0.55 8.43 7.98 3h4hA1 GLY 315 HA2 -0.12 -0.09 0.39 -0.51 4.01 3.68 3h4hA1 GLY 315 HA3 -0.10 0.08 0.92 -0.51 4.01 4.41 3h4hA1 ALA 316 H -0.24 0.40 0.25 -0.55 8.40 8.27 3h4hA1 ALA 316 HA -1.10 0.03 0.42 -0.75 4.34 2.94 3h4hA1 ALA 316 HB3 -0.33 -0.04 -0.15 -0.04 1.41 0.85 3h4hA1 ALA 317 H -0.46 0.51 0.13 -0.55 8.40 8.03 3h4hA1 ALA 317 HA 0.08 0.16 0.94 -0.75 4.34 4.76 3h4hA1 ALA 317 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.26 3h4hA1 ALA 318 H 0.41 0.78 0.39 -0.55 8.40 9.43 3h4hA1 ALA 318 HA 0.03 0.11 0.68 -0.75 4.34 4.40 3h4hA1 ALA 318 HB3 0.22 0.01 0.07 -0.04 1.41 1.68 3h4hA1 HIS 319 H -0.02 0.81 0.42 -0.55 8.41 9.07 3h4hA1 HIS 319 HA 0.18 0.22 1.19 -0.75 4.63 5.47 3h4hA1 HIS 319 HB2 0.00 -0.04 0.19 -0.04 3.26 3.37 3h4hA1 HIS 319 HB3 0.08 0.08 0.07 -0.04 3.20 3.39 3h4hA1 HIS 319 HD2 0.03 -0.11 0.06 -0.04 6.97 6.91 3h4hA1 HIS 319 HE1 0.04 -0.00 -0.08 -0.04 7.75 7.66 3h4hA1 PHE 320 H 0.44 0.49 0.24 -0.55 8.34 8.95 3h4hA1 PHE 320 HA -0.03 0.37 0.70 -0.75 4.62 4.91 3h4hA1 PHE 320 HB2 0.09 -0.08 -0.04 -0.04 3.15 3.09 3h4hA1 PHE 320 HB3 -0.19 0.01 -0.25 -0.04 3.06 2.60 3h4hA1 PHE 320 HD2 0.00 -0.02 -0.42 -0.04 7.28 6.80 3h4hA1 PHE 320 HE2 -0.10 -0.00 -0.21 -0.04 7.38 7.02 3h4hA1 PHE 320 HZ -0.19 -0.01 -0.17 -0.04 7.32 6.91 3h4hA1 LYS 321 H 0.07 0.75 0.24 -0.55 8.42 8.92 3h4hA1 LYS 321 HA 0.12 0.11 0.85 -0.75 4.32 4.65 3h4hA1 LYS 321 HB2 0.05 0.07 0.12 -0.04 1.87 2.07 3h4hA1 LYS 321 HB3 0.06 -0.05 -0.04 -0.04 1.79 1.72 3h4hA1 LYS 321 HG2 0.06 -0.06 -0.03 -0.04 1.46 1.40 3h4hA1 LYS 321 HG3 0.08 -0.02 -0.19 -0.04 1.46 1.29 3h4hA1 LYS 321 HD2 0.04 0.11 -0.10 -0.04 1.69 1.70 3h4hA1 LYS 321 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.59 3h4hA1 LYS 321 HE2 0.05 -0.08 -0.05 -0.04 2.99 2.86 3h4hA1 LYS 321 HE3 0.07 0.00 -0.04 -0.04 2.99 2.98 3h4hA1 VAL 322 H 0.13 0.55 0.15 -0.55 8.24 8.53 3h4hA1 VAL 322 HA -0.07 0.36 0.94 -0.75 4.13 4.61 3h4hA1 VAL 322 HB 0.21 0.08 0.06 -0.04 2.12 2.43 3h4hA1 VAL 322 HG13 -0.08 -0.02 -0.40 -0.04 0.97 0.43 3h4hA1 VAL 322 HG23 -0.67 -0.03 -0.36 -0.04 0.95 -0.15 3h4hA1 THR 323 H 0.01 0.53 0.41 -0.55 8.28 8.68 3h4hA1 THR 323 HA 0.07 0.13 0.83 -0.75 4.39 4.66 3h4hA1 THR 323 HB 0.04 -0.04 0.12 -0.04 4.32 4.40 3h4hA1 THR 323 HG23 0.04 0.02 0.00 -0.04 1.22 1.24 3h4hA1 GLY 324 H 0.07 0.18 0.21 -0.55 8.43 8.34 3h4hA1 GLY 324 HA2 0.06 0.03 0.28 -0.51 4.01 3.88 3h4hA1 GLY 324 HA3 0.07 0.15 0.87 -0.51 4.01 4.60 3h4hA1 GLU 325 H 0.07 0.18 0.14 -0.55 8.60 8.44 3h4hA1 GLU 325 HA 0.13 0.09 0.72 -0.75 4.29 4.48 3h4hA1 GLU 325 HB2 0.07 -0.04 0.05 -0.04 2.09 2.12 3h4hA1 GLU 325 HB3 0.06 0.01 0.11 -0.04 1.99 2.12 3h4hA1 GLU 325 HG2 0.10 0.28 -0.13 -0.04 2.34 2.55 3h4hA1 GLU 325 HG3 0.11 -0.06 0.08 -0.04 2.34 2.43 3h4hA1 TRP 326 H 0.31 0.10 0.20 -0.55 7.97 8.03 3h4hA1 TRP 326 HA 0.05 0.10 0.54 -0.75 4.62 4.56 3h4hA1 TRP 326 HB2 0.03 0.04 0.13 -0.04 3.23 3.39 3h4hA1 TRP 326 HB3 0.03 -0.04 0.11 -0.04 3.23 3.28 3h4hA1 TRP 326 HD1 0.02 -0.10 -0.21 -0.04 7.22 6.89 3h4hA1 TRP 326 HE1 0.02 0.23 0.02 -0.04 10.20 10.43 3h4hA1 TRP 326 HE3 0.04 0.02 0.02 -0.04 7.59 7.63 3h4hA1 TRP 326 HZ2 0.02 -0.04 -0.18 -0.04 7.44 7.20 3h4hA1 TRP 326 HZ3 0.00 0.15 -0.00 -0.04 7.13 7.24 3h4hA1 TRP 326 HH2 0.00 0.00 -0.05 -0.04 7.19 7.11 3h4hA1 ASN 327 H -1.12 0.22 0.19 -0.55 8.53 7.27 3h4hA1 ASN 327 HA -0.15 0.12 0.93 -0.75 4.76 4.91 3h4hA1 ASN 327 HB2 -0.20 0.21 0.12 -0.04 2.88 2.97 3h4hA1 ASN 327 HB3 -0.42 0.03 0.27 -0.04 2.79 2.63 3h4hA1 ASN 327 HD21 -0.08 -0.02 0.04 -0.04 7.03 6.94 3h4hA1 ASN 327 HD22 -0.10 0.14 0.08 -0.04 7.74 7.82 3h4hA1 ASP 328 H 0.00 0.22 0.09 -0.55 8.40 8.16 3h4hA1 ASP 328 HA 0.16 0.39 0.38 -0.75 4.63 4.81 3h4hA1 ASP 328 HB2 0.13 -0.02 0.09 -0.04 2.71 2.87 3h4hA1 ASP 328 HB3 0.13 0.02 -0.00 -0.04 2.70 2.80 3h4hA1 ASP 329 H -0.05 0.00 -0.26 -0.55 8.40 7.54 3h4hA1 ASP 329 HA 0.00 0.11 0.49 -0.75 4.63 4.47 3h4hA1 ASP 329 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.69 3h4hA1 ASP 329 HB3 -0.05 -0.03 0.05 -0.04 2.70 2.63 3h4hA1 LEU 330 H -0.13 0.05 -0.15 -0.55 8.37 7.58 3h4hA1 LEU 330 HA -0.05 0.04 0.37 -0.75 4.35 3.96 3h4hA1 LEU 330 HB2 -0.27 0.10 0.15 -0.04 1.64 1.58 3h4hA1 LEU 330 HB3 -0.11 0.01 0.01 -0.04 1.64 1.51 3h4hA1 LEU 330 HG -0.10 -0.10 0.05 -0.04 1.64 1.44 3h4hA1 LEU 330 HD13 -0.10 0.02 0.02 -0.04 0.93 0.83 3h4hA1 LEU 330 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.81 3h4hA1 MET 331 H -0.11 0.36 -0.17 -0.55 8.47 8.00 3h4hA1 MET 331 HA 0.09 0.12 0.65 -0.75 4.52 4.63 3h4hA1 MET 331 HB2 0.06 0.08 -0.24 -0.04 2.15 2.01 3h4hA1 MET 331 HB3 0.14 -0.05 -0.04 -0.04 2.03 2.04 3h4hA1 MET 331 HG2 0.44 -0.08 -0.33 -0.04 2.63 2.62 3h4hA1 MET 331 HG3 0.19 0.02 0.01 -0.04 2.56 2.73 3h4hA1 MET 331 HE3 0.11 0.01 -0.02 -0.04 2.10 2.16 3h4hA1 THR 332 H 0.15 0.25 0.13 -0.55 8.28 8.26 3h4hA1 THR 332 HA 0.34 0.09 0.43 -0.75 4.39 4.49 3h4hA1 THR 332 HB 0.20 0.20 -0.08 -0.04 4.32 4.59 3h4hA1 THR 332 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.06 3h4hA1 SER 333 H 0.07 0.17 0.04 -0.55 8.46 8.19 3h4hA1 SER 333 HA 0.04 0.11 0.71 -0.75 4.49 4.60 3h4hA1 SER 333 HB2 -0.03 0.02 0.05 -0.04 3.95 3.96 3h4hA1 SER 333 HB3 -0.03 0.00 0.12 -0.04 3.93 3.99 3h4hA1 VAL 334 H 0.04 0.23 0.07 -0.55 8.24 8.03 3h4hA1 VAL 334 HA 0.03 0.08 0.40 -0.75 4.13 3.88 3h4hA1 VAL 334 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 3h4hA1 VAL 334 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 3h4hA1 VAL 334 HG23 0.04 0.03 -0.01 -0.04 0.95 0.96 3h4hA1 LEU 335 H 0.01 0.14 -0.07 -0.55 8.37 7.91 3h4hA1 LEU 335 HA 0.00 0.14 0.66 -0.75 4.35 4.40 3h4hA1 LEU 335 HB2 0.01 0.00 -0.07 -0.04 1.64 1.54 3h4hA1 LEU 335 HB3 0.01 -0.04 0.08 -0.04 1.64 1.64 3h4hA1 LEU 335 HG 0.00 0.21 -0.20 -0.04 1.64 1.61 3h4hA1 LEU 335 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 3h4hA1 LEU 335 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.80 3h4hA1 ALA 336 H -0.01 0.14 -0.04 -0.55 8.40 7.94 3h4hA1 ALA 336 HA -0.02 0.07 0.50 -0.75 4.34 4.14 3h4hA1 ALA 336 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 3h4hA1 PRO 337 HA -0.01 0.03 0.40 -0.51 4.44 4.35 3h4hA1 PRO 337 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.30 3h4hA1 PRO 337 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 3h4hA1 PRO 337 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 3h4hA1 PRO 337 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 3h4hA1 PRO 337 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 3h4hA1 PRO 337 HD3 -0.01 0.14 0.22 -0.04 3.65 3.96 3h4hA1 SER 338 H -0.00 0.28 0.22 -0.55 8.46 8.41 3h4hA1 SER 338 HA -0.01 0.03 0.54 -0.75 4.49 4.30 3h4hA1 SER 338 HB2 -0.00 -0.12 0.01 -0.04 3.95 3.79 3h4hA1 SER 338 HB3 -0.01 0.13 -0.08 -0.04 3.93 3.93 3h4hA1 GLY 339 H -0.00 0.12 0.05 -0.55 8.43 8.05 3h4hA1 GLY 339 HA2 -0.00 0.11 0.21 -0.51 4.01 3.82 3h4hA1 GLY 339 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74