============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 10 1.000 29.973 129.250 101.161 -99.200 -91.000 TRP 13 1.040 27.709 133.144 96.834 -99.200 -91.000 TRP6 13 1.020 28.125 130.855 96.442 -99.200 -91.000 TYR 14 0.840 23.887 126.158 98.843 -99.200 -91.000 TYR 26 0.840 13.850 128.431 99.663 -99.200 -91.000 TYR 38 0.840 21.769 126.667 84.251 -99.200 -91.000 TYR 40 0.840 15.441 116.538 86.419 -99.200 -91.000 TRP 43 1.040 19.354 114.129 89.460 -99.200 -91.000 TRP6 43 1.020 21.056 113.515 90.984 -99.200 -91.000 PHE 54 1.000 26.095 103.930 89.344 -99.200 -91.000 HIS 59 0.900 27.249 97.980 89.458 -99.200 -91.000 TYR 63 0.840 10.494 102.801 91.051 -99.200 -91.000 PHE 64 1.000 14.290 96.423 94.029 -99.200 -91.000 PHE 67 1.000 3.159 104.707 99.724 -99.200 -91.000 PHE 72 1.000 8.872 93.996 104.316 -99.200 -91.000 HIS 79 0.900 18.054 100.359 107.412 -99.200 -91.000 PHE 83 1.000 17.978 105.392 107.463 -99.200 -91.000 HIS 92 0.900 -7.685 108.217 105.151 -99.200 -91.000 TYR 114 0.840 8.960 90.384 101.110 -99.200 -91.000 TRP 116 1.040 18.703 91.061 96.089 -99.200 -91.000 TRP6 116 1.020 20.283 92.518 97.046 -99.200 -91.000 TRP 119 1.040 13.342 88.226 92.985 -99.200 -91.000 TRP6 119 1.020 13.896 90.467 92.517 -99.200 -91.000 TRP 123 1.040 27.276 78.343 92.784 -99.200 -91.000 TRP6 123 1.020 28.417 78.933 90.803 -99.200 -91.000 TRP 133 1.040 19.606 106.114 87.787 -99.200 -91.000 TRP6 133 1.020 21.176 107.713 88.528 -99.200 -91.000 TRP 139 1.040 9.069 115.706 108.434 -99.200 -91.000 TRP6 139 1.020 8.069 116.000 106.316 -99.200 -91.000 PHE 146 1.000 19.978 121.710 94.325 -99.200 -91.000 PHE 152 1.000 17.659 112.201 99.849 -99.200 -91.000 TRP 154 1.040 18.450 107.831 96.479 -99.200 -91.000 TRP6 154 1.020 19.177 107.134 98.608 -99.200 -91.000 HIS 158 0.900 20.053 98.978 97.965 -99.200 -91.000 HIS 161 0.900 28.933 91.510 95.641 -99.200 -91.000 TYR 178 0.840 28.817 106.877 94.544 -99.200 -91.000 TYR 185 0.840 32.949 112.463 83.945 -99.200 -91.000 PHE 201 1.000 22.761 103.103 105.518 -99.200 -91.000 TYR 206 0.840 33.907 98.231 105.222 -99.200 -91.000 HIS 226 0.900 26.706 103.265 103.407 -99.200 -91.000 TYR 227 0.840 31.125 93.758 104.128 -99.200 -91.000 PHE 232 1.000 20.047 96.054 105.843 -99.200 -91.000 PHE 236 1.000 14.468 92.470 105.431 -99.200 -91.000 PHE 240 1.000 25.427 81.871 98.451 -99.200 -91.000 TYR 249 0.840 22.318 84.015 107.034 -99.200 -91.000 HIS 251 0.900 29.375 87.851 103.349 -99.200 -91.000 TRP 255 1.040 26.835 100.510 95.597 -99.200 -91.000 TRP6 255 1.020 26.021 100.881 93.411 -99.200 -91.000 TRP 259 1.040 18.490 116.916 95.596 -99.200 -91.000 TRP6 259 1.020 16.314 117.086 94.685 -99.200 -91.000 PHE 261 1.000 28.987 115.180 92.552 -99.200 -91.000 HIS 269 0.900 34.570 123.716 91.141 -99.200 -91.000 TYR 292 0.840 21.585 142.394 67.534 -99.200 -91.000 HIS 319 0.900 20.756 129.759 75.277 -99.200 -91.000 HIS 326 0.900 16.850 141.300 79.122 -99.200 -91.000 TYR 330 0.840 19.602 141.113 81.837 -99.200 -91.000 PHE 332 1.000 29.068 140.454 77.435 -99.200 -91.000 HIS 333 0.900 27.470 141.974 85.010 -99.200 -91.000 TRP 335 1.040 23.950 134.027 79.211 -99.200 -91.000 TRP6 335 1.020 22.442 132.239 79.540 -99.200 -91.000 PHE 342 1.000 35.995 128.418 77.578 -99.200 -91.000 PHE 384 1.000 35.988 126.827 82.794 -99.200 -91.000 HIS 385 0.900 37.439 118.653 84.989 -99.200 -91.000 TYR 389 0.840 41.226 117.935 90.908 -99.200 -91.000 PHE 395 1.000 38.886 127.232 99.966 -99.200 -91.000 HIS 399 0.900 40.896 127.566 103.636 -99.200 -91.000 TYR 406 0.840 40.469 119.740 121.978 -99.200 -91.000 PHE 409 1.000 40.116 119.156 116.687 -99.200 -91.000 PHE 417 1.000 38.946 118.453 104.724 -99.200 -91.000 PHE 421 1.000 48.877 110.951 115.207 -99.200 -91.000 HIS 422 0.900 39.092 110.243 118.601 -99.200 -91.000 PHE 445 1.000 39.412 103.952 101.898 -99.200 -91.000 PHE 453 1.000 51.303 109.014 122.791 -99.200 -91.000 TYR 463 0.840 40.330 105.318 113.845 -99.200 -91.000 PHE 469 1.000 38.807 114.487 114.580 -99.200 -91.000 TYR 473 0.840 27.846 123.385 104.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4sA1 LYS 5 HA -0.04 -0.07 0.18 -0.75 4.32 3.63 1h4sA1 LYS 5 HB2 -0.07 0.01 -0.03 -0.04 1.87 1.74 1h4sA1 LYS 5 HB3 -0.11 -0.01 0.03 -0.04 1.79 1.66 1h4sA1 LYS 5 HG2 -0.04 -0.09 -0.19 -0.04 1.46 1.09 1h4sA1 LYS 5 HG3 -0.09 0.08 -0.04 -0.04 1.46 1.36 1h4sA1 LYS 5 HD2 -0.18 -0.01 0.02 -0.04 1.69 1.48 1h4sA1 LYS 5 HD3 -0.07 -0.03 0.07 -0.04 1.68 1.62 1h4sA1 LYS 5 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1h4sA1 LYS 5 HE3 -0.08 0.06 -0.01 -0.04 2.99 2.92 1h4sA1 GLY 6 H -0.03 0.12 -0.01 -0.55 8.43 7.96 1h4sA1 GLY 6 HA2 -0.01 0.25 0.87 -0.51 4.01 4.61 1h4sA1 GLY 6 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 1h4sA1 LEU 7 H 0.00 0.28 -0.24 -0.55 8.37 7.87 1h4sA1 LEU 7 HA -0.00 0.12 0.84 -0.75 4.35 4.55 1h4sA1 LEU 7 HB2 -0.01 -0.07 -0.05 -0.04 1.64 1.48 1h4sA1 LEU 7 HB3 0.06 0.10 0.13 -0.04 1.64 1.89 1h4sA1 LEU 7 HG 0.01 0.03 -0.12 -0.04 1.64 1.53 1h4sA1 LEU 7 HD13 0.29 0.12 -0.20 -0.04 0.93 1.10 1h4sA1 LEU 7 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.61 1h4sA1 THR 8 H 0.04 0.18 0.01 -0.55 8.28 7.96 1h4sA1 THR 8 HA 0.07 0.03 0.25 -0.75 4.39 4.00 1h4sA1 THR 8 HB 0.13 -0.04 -0.06 -0.04 4.32 4.30 1h4sA1 THR 8 HG23 0.10 0.03 -0.16 -0.04 1.22 1.14 1h4sA1 PRO 9 HA 0.08 0.12 0.51 -0.51 4.44 4.64 1h4sA1 PRO 9 HB2 0.02 -0.11 0.06 -0.04 2.28 2.21 1h4sA1 PRO 9 HB3 0.04 0.12 0.16 -0.04 2.02 2.30 1h4sA1 PRO 9 HG2 0.05 -0.13 0.11 -0.04 2.03 2.01 1h4sA1 PRO 9 HG3 0.03 0.08 0.08 -0.04 2.03 2.19 1h4sA1 PRO 9 HD2 0.06 0.02 0.18 -0.04 3.68 3.90 1h4sA1 PRO 9 HD3 0.06 0.23 0.16 -0.04 3.65 4.06 1h4sA1 GLN 10 H -0.20 0.19 0.13 -0.55 8.47 8.04 1h4sA1 GLN 10 HA -0.03 0.05 0.22 -0.75 4.36 3.84 1h4sA1 GLN 10 HB2 -0.21 0.01 -0.00 -0.04 2.15 1.90 1h4sA1 GLN 10 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.98 1h4sA1 GLN 10 HG2 -2.27 0.02 -0.09 -0.04 2.40 0.02 1h4sA1 GLN 10 HG3 -0.89 -0.08 -0.09 -0.04 2.39 1.29 1h4sA1 GLN 10 HE21 -1.07 0.35 -0.34 -0.04 6.97 5.87 1h4sA1 GLN 10 HE22 -4.64 -0.07 -0.25 -0.04 7.69 2.68 1h4sA1 SER 11 H -0.02 0.03 -0.26 -0.55 8.46 7.67 1h4sA1 SER 11 HA 0.02 0.17 0.42 -0.75 4.49 4.34 1h4sA1 SER 11 HB2 0.01 0.05 0.03 -0.04 3.95 3.99 1h4sA1 SER 11 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 1h4sA1 GLN 12 H 0.05 0.19 -0.43 -0.55 8.47 7.72 1h4sA1 GLN 12 HA 0.04 0.11 0.58 -0.75 4.36 4.33 1h4sA1 GLN 12 HB2 0.04 -0.06 0.04 -0.04 2.15 2.13 1h4sA1 GLN 12 HB3 0.06 0.14 0.08 -0.04 2.02 2.26 1h4sA1 GLN 12 HG2 0.05 0.00 -0.32 -0.04 2.40 2.09 1h4sA1 GLN 12 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.37 1h4sA1 GLN 12 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1h4sA1 GLN 12 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.62 1h4sA1 ASP 13 H 0.11 0.42 -0.19 -0.55 8.40 8.18 1h4sA1 ASP 13 HA 0.12 0.14 0.49 -0.75 4.63 4.62 1h4sA1 ASP 13 HB2 0.07 0.18 -0.19 -0.04 2.71 2.73 1h4sA1 ASP 13 HB3 0.10 -0.05 0.05 -0.04 2.70 2.75 1h4sA1 PHE 14 H 0.27 0.33 0.06 -0.55 8.34 8.44 1h4sA1 PHE 14 HA 0.17 0.05 0.37 -0.75 4.62 4.45 1h4sA1 PHE 14 HB2 0.02 0.19 0.17 -0.04 3.15 3.49 1h4sA1 PHE 14 HB3 0.10 -0.05 0.09 -0.04 3.06 3.16 1h4sA1 PHE 14 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.17 1h4sA1 PHE 14 HE2 -0.23 0.06 -0.07 -0.04 7.38 7.09 1h4sA1 PHE 14 HZ -0.11 0.14 0.06 -0.04 7.32 7.37 1h4sA1 SER 15 H 0.28 0.15 -0.13 -0.55 8.46 8.22 1h4sA1 SER 15 HA 0.23 0.07 0.36 -0.75 4.49 4.40 1h4sA1 SER 15 HB2 0.14 -0.02 0.03 -0.04 3.95 4.06 1h4sA1 SER 15 HB3 0.15 0.03 0.00 -0.04 3.93 4.07 1h4sA1 GLU 16 H 0.14 0.18 -0.31 -0.55 8.60 8.06 1h4sA1 GLU 16 HA 0.06 0.01 0.48 -0.75 4.29 4.09 1h4sA1 GLU 16 HB2 0.10 0.12 0.11 -0.04 2.09 2.38 1h4sA1 GLU 16 HB3 0.06 -0.01 -0.04 -0.04 1.99 1.96 1h4sA1 GLU 16 HG2 0.06 -0.03 -0.00 -0.04 2.34 2.33 1h4sA1 GLU 16 HG3 0.05 0.02 0.01 -0.04 2.34 2.37 1h4sA1 TRP 17 H 0.24 0.56 -0.08 -0.55 7.97 8.14 1h4sA1 TRP 17 HA -0.06 0.02 0.35 -0.75 4.62 4.18 1h4sA1 TRP 17 HB2 -0.07 0.09 -0.17 -0.04 3.23 3.04 1h4sA1 TRP 17 HB3 -0.28 0.09 0.13 -0.04 3.23 3.14 1h4sA1 TRP 17 HD1 -0.05 0.22 -0.09 -0.04 7.22 7.26 1h4sA1 TRP 17 HE1 -0.05 0.22 -0.00 -0.04 10.20 10.33 1h4sA1 TRP 17 HE3 -0.78 0.01 -0.11 -0.04 7.59 6.68 1h4sA1 TRP 17 HZ2 -0.04 0.10 -0.14 -0.04 7.44 7.32 1h4sA1 TRP 17 HZ3 -0.21 -0.05 -0.18 -0.04 7.13 6.64 1h4sA1 TRP 17 HH2 -0.04 0.21 -0.10 -0.04 7.19 7.21 1h4sA1 TYR 18 H 0.19 0.72 -0.14 -0.55 8.29 8.51 1h4sA1 TYR 18 HA -0.74 0.02 0.31 -0.75 4.56 3.39 1h4sA1 TYR 18 HB2 -0.08 0.03 0.05 -0.04 3.06 3.02 1h4sA1 TYR 18 HB3 -0.05 0.12 0.19 -0.04 2.98 3.19 1h4sA1 TYR 18 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.02 1h4sA1 TYR 18 HE2 -0.05 0.02 -0.00 -0.04 6.85 6.77 1h4sA1 LEU 19 H 0.04 0.60 0.05 -0.55 8.37 8.52 1h4sA1 LEU 19 HA -0.24 -0.03 0.40 -0.75 4.35 3.72 1h4sA1 LEU 19 HB2 0.03 0.11 0.23 -0.04 1.64 1.96 1h4sA1 LEU 19 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1h4sA1 LEU 19 HG 0.18 -0.06 0.07 -0.04 1.64 1.78 1h4sA1 LEU 19 HD13 0.17 0.03 0.07 -0.04 0.93 1.16 1h4sA1 LEU 19 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 1h4sA1 GLU 20 H -0.17 0.74 -0.18 -0.55 8.60 8.44 1h4sA1 GLU 20 HA -0.13 -0.04 0.47 -0.75 4.29 3.84 1h4sA1 GLU 20 HB2 -0.21 0.15 0.19 -0.04 2.09 2.18 1h4sA1 GLU 20 HB3 -0.13 -0.06 0.06 -0.04 1.99 1.82 1h4sA1 GLU 20 HG2 -0.05 -0.09 0.06 -0.04 2.34 2.22 1h4sA1 GLU 20 HG3 -0.05 0.22 0.13 -0.04 2.34 2.59 1h4sA1 VAL 21 H -0.62 0.84 0.08 -0.55 8.24 7.99 1h4sA1 VAL 21 HA -0.34 -0.01 0.41 -0.75 4.13 3.43 1h4sA1 VAL 21 HB -1.14 0.08 0.09 -0.04 2.12 1.11 1h4sA1 VAL 21 HG13 -1.00 0.06 -0.01 -0.04 0.97 -0.01 1h4sA1 VAL 21 HG23 -0.31 -0.01 -0.01 -0.04 0.95 0.57 1h4sA1 ILE 22 H -0.49 0.60 -0.20 -0.55 8.25 7.61 1h4sA1 ILE 22 HA -0.25 -0.01 0.37 -0.75 4.18 3.54 1h4sA1 ILE 22 HB -0.41 0.19 0.13 -0.04 1.89 1.76 1h4sA1 ILE 22 HG12 -0.32 -0.06 -0.03 -0.04 1.49 1.04 1h4sA1 ILE 22 HG13 -0.77 0.18 0.02 -0.04 1.21 0.60 1h4sA1 ILE 22 HG23 -0.24 -0.03 -0.17 -0.04 0.93 0.44 1h4sA1 ILE 22 HD13 -0.80 -0.04 -0.12 -0.04 0.88 -0.12 1h4sA1 GLN 23 H -0.23 0.44 -0.18 -0.55 8.47 7.96 1h4sA1 GLN 23 HA -0.14 0.13 0.58 -0.75 4.36 4.17 1h4sA1 GLN 23 HB2 -0.10 0.11 0.22 -0.04 2.15 2.34 1h4sA1 GLN 23 HB3 -0.10 0.06 0.24 -0.04 2.02 2.18 1h4sA1 GLN 23 HG2 -0.03 -0.04 0.02 -0.04 2.40 2.32 1h4sA1 GLN 23 HG3 -0.06 -0.02 0.09 -0.04 2.39 2.37 1h4sA1 GLN 23 HE21 0.23 -0.06 0.05 -0.04 6.97 7.15 1h4sA1 GLN 23 HE22 0.05 0.01 0.03 -0.04 7.69 7.74 1h4sA1 LYS 24 H -0.16 0.86 0.17 -0.55 8.42 8.74 1h4sA1 LYS 24 HA -0.10 0.01 0.44 -0.75 4.32 3.92 1h4sA1 LYS 24 HB2 -0.15 0.06 0.08 -0.04 1.87 1.82 1h4sA1 LYS 24 HB3 -0.12 -0.04 0.03 -0.04 1.79 1.62 1h4sA1 LYS 24 HG2 -0.08 -0.07 0.03 -0.04 1.46 1.29 1h4sA1 LYS 24 HG3 -0.12 0.17 0.10 -0.04 1.46 1.57 1h4sA1 LYS 24 HD2 -0.10 0.03 -0.11 -0.04 1.69 1.46 1h4sA1 LYS 24 HD3 -0.08 -0.05 -0.05 -0.04 1.68 1.46 1h4sA1 LYS 24 HE2 -0.06 -0.05 -0.00 -0.04 2.99 2.84 1h4sA1 LYS 24 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 1h4sA1 ALA 25 H -0.14 0.63 -0.16 -0.55 8.40 8.18 1h4sA1 ALA 25 HA -0.12 0.07 0.51 -0.75 4.34 4.05 1h4sA1 ALA 25 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 1h4sA1 GLU 26 H -0.08 0.31 -0.67 -0.55 8.60 7.61 1h4sA1 GLU 26 HA -0.05 0.13 0.34 -0.75 4.29 3.95 1h4sA1 GLU 26 HB2 -0.05 0.19 -0.04 -0.04 2.09 2.14 1h4sA1 GLU 26 HB3 -0.02 -0.17 0.19 -0.04 1.99 1.96 1h4sA1 GLU 26 HG2 -0.06 0.01 0.03 -0.04 2.34 2.28 1h4sA1 GLU 26 HG3 -0.09 0.18 -0.21 -0.04 2.34 2.18 1h4sA1 LEU 27 H -0.04 0.55 0.05 -0.55 8.37 8.38 1h4sA1 LEU 27 HA 0.08 -0.04 0.57 -0.75 4.35 4.21 1h4sA1 LEU 27 HB2 -0.05 0.15 0.20 -0.04 1.64 1.90 1h4sA1 LEU 27 HB3 0.09 -0.09 -0.03 -0.04 1.64 1.57 1h4sA1 LEU 27 HG -0.11 -0.05 0.01 -0.04 1.64 1.44 1h4sA1 LEU 27 HD13 0.10 0.01 -0.19 -0.04 0.93 0.81 1h4sA1 LEU 27 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 1h4sA1 ALA 28 H -0.11 0.46 0.14 -0.55 8.40 8.35 1h4sA1 ALA 28 HA -0.13 0.08 0.75 -0.75 4.34 4.28 1h4sA1 ALA 28 HB3 -0.40 -0.02 -0.11 -0.04 1.41 0.84 1h4sA1 ASP 29 H -0.24 0.42 0.36 -0.55 8.40 8.39 1h4sA1 ASP 29 HA -0.23 0.13 0.69 -0.75 4.63 4.47 1h4sA1 ASP 29 HB2 -0.08 0.05 -0.16 -0.04 2.71 2.48 1h4sA1 ASP 29 HB3 -0.07 -0.02 -0.02 -0.04 2.70 2.54 1h4sA1 TYR 30 H 0.06 0.14 0.15 -0.55 8.29 8.09 1h4sA1 TYR 30 HA -0.10 0.10 0.66 -0.75 4.56 4.46 1h4sA1 TYR 30 HB2 -0.05 -0.03 0.09 -0.04 3.06 3.02 1h4sA1 TYR 30 HB3 -0.06 0.14 0.07 -0.04 2.98 3.09 1h4sA1 TYR 30 HD2 -0.07 0.02 0.07 -0.04 7.15 7.12 1h4sA1 TYR 30 HE2 -0.07 0.02 0.00 -0.04 6.85 6.76 1h4sA1 GLY 31 H 0.03 0.44 0.04 -0.55 8.43 8.39 1h4sA1 GLY 31 HA2 0.02 0.15 0.58 -0.51 4.01 4.26 1h4sA1 GLY 31 HA3 0.02 -0.04 0.09 -0.51 4.01 3.57 1h4sA1 PRO 32 HA 0.03 0.09 0.37 -0.51 4.44 4.41 1h4sA1 PRO 32 HB2 0.03 0.01 -0.02 -0.04 2.28 2.27 1h4sA1 PRO 32 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1h4sA1 PRO 32 HG2 0.04 -0.08 0.09 -0.04 2.03 2.03 1h4sA1 PRO 32 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1h4sA1 PRO 32 HD2 0.03 0.07 0.15 -0.04 3.68 3.89 1h4sA1 PRO 32 HD3 0.02 0.16 0.15 -0.04 3.65 3.94 1h4sA1 VAL 33 H 0.05 0.04 -0.17 -0.55 8.24 7.61 1h4sA1 VAL 33 HA 0.08 0.09 0.55 -0.75 4.13 4.09 1h4sA1 VAL 33 HB 0.10 -0.03 -0.01 -0.04 2.12 2.13 1h4sA1 VAL 33 HG13 0.24 0.05 -0.07 -0.04 0.97 1.15 1h4sA1 VAL 33 HG23 0.10 -0.01 -0.01 -0.04 0.95 0.99 1h4sA1 ARG 34 H 0.08 0.08 0.15 -0.55 8.46 8.22 1h4sA1 ARG 34 HA -0.03 0.04 0.40 -0.75 4.34 3.99 1h4sA1 ARG 34 HB2 0.02 0.02 0.14 -0.04 1.90 2.04 1h4sA1 ARG 34 HB3 0.02 -0.03 0.14 -0.04 1.80 1.90 1h4sA1 ARG 34 HG2 -0.32 0.06 -0.51 -0.04 1.67 0.87 1h4sA1 ARG 34 HG3 -0.10 -0.02 0.00 -0.04 1.67 1.51 1h4sA1 ARG 34 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 1h4sA1 ARG 34 HD3 -0.12 -0.01 -0.04 -0.04 3.22 3.01 1h4sA1 GLY 35 H -0.07 0.14 0.20 -0.55 8.43 8.15 1h4sA1 GLY 35 HA2 -0.07 0.03 0.36 -0.51 4.01 3.82 1h4sA1 GLY 35 HA3 -0.23 0.09 0.48 -0.51 4.01 3.84 1h4sA1 THR 36 H -0.02 0.41 -0.20 -0.55 8.28 7.92 1h4sA1 THR 36 HA 0.03 0.14 1.01 -0.75 4.39 4.81 1h4sA1 THR 36 HB 0.06 -0.00 0.11 -0.04 4.32 4.44 1h4sA1 THR 36 HG23 0.02 0.03 -0.22 -0.04 1.22 1.00 1h4sA1 ILE 37 H 0.04 0.26 0.24 -0.55 8.25 8.23 1h4sA1 ILE 37 HA -0.15 0.14 0.99 -0.75 4.18 4.40 1h4sA1 ILE 37 HB -0.49 0.04 0.03 -0.04 1.89 1.44 1h4sA1 ILE 37 HG12 -0.17 0.00 0.03 -0.04 1.49 1.31 1h4sA1 ILE 37 HG13 -0.45 -0.01 -0.30 -0.04 1.21 0.40 1h4sA1 ILE 37 HG23 -0.36 -0.02 -0.27 -0.04 0.93 0.24 1h4sA1 ILE 37 HD13 -1.55 -0.04 -0.07 -0.04 0.88 -0.82 1h4sA1 VAL 38 H -0.20 0.81 0.29 -0.55 8.24 8.60 1h4sA1 VAL 38 HA -0.03 0.14 0.91 -0.75 4.13 4.40 1h4sA1 VAL 38 HB -0.07 -0.00 0.03 -0.04 2.12 2.04 1h4sA1 VAL 38 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 1h4sA1 VAL 38 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 1h4sA1 VAL 39 H -0.02 0.16 0.07 -0.55 8.24 7.91 1h4sA1 VAL 39 HA -0.12 0.17 0.85 -0.75 4.13 4.27 1h4sA1 VAL 39 HB 0.19 -0.03 0.17 -0.04 2.12 2.40 1h4sA1 VAL 39 HG13 0.21 0.04 -0.10 -0.04 0.97 1.08 1h4sA1 VAL 39 HG23 -0.48 -0.01 -0.04 -0.04 0.95 0.38 1h4sA1 ARG 40 H -0.01 0.33 0.21 -0.55 8.46 8.44 1h4sA1 ARG 40 HA 0.02 0.07 0.48 -0.75 4.34 4.16 1h4sA1 ARG 40 HB2 0.02 0.20 -0.15 -0.04 1.90 1.93 1h4sA1 ARG 40 HB3 0.03 -0.01 0.07 -0.04 1.80 1.84 1h4sA1 ARG 40 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1h4sA1 ARG 40 HG3 -0.04 -0.02 -0.15 -0.04 1.67 1.42 1h4sA1 ARG 40 HD2 -0.06 -0.01 -0.35 -0.04 3.22 2.77 1h4sA1 ARG 40 HD3 -0.02 0.13 -0.11 -0.04 3.22 3.18 1h4sA1 PRO 41 HA 0.14 0.03 0.38 -0.51 4.44 4.48 1h4sA1 PRO 41 HB2 0.09 0.02 0.14 -0.04 2.28 2.49 1h4sA1 PRO 41 HB3 0.09 0.05 0.07 -0.04 2.02 2.19 1h4sA1 PRO 41 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 1h4sA1 PRO 41 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 1h4sA1 PRO 41 HD2 0.04 0.14 0.20 -0.04 3.68 4.02 1h4sA1 PRO 41 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 1h4sA1 TYR 42 H 0.21 0.20 -0.06 -0.55 8.29 8.09 1h4sA1 TYR 42 HA 0.06 0.03 0.41 -0.75 4.56 4.30 1h4sA1 TYR 42 HB2 0.03 -0.04 0.13 -0.04 3.06 3.13 1h4sA1 TYR 42 HB3 0.01 0.17 0.01 -0.04 2.98 3.14 1h4sA1 TYR 42 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 1h4sA1 TYR 42 HE2 0.06 0.00 0.02 -0.04 6.85 6.90 1h4sA1 GLY 43 H 0.13 0.32 -0.01 -0.55 8.43 8.33 1h4sA1 GLY 43 HA2 -0.09 0.06 0.54 -0.51 4.01 4.02 1h4sA1 GLY 43 HA3 0.07 0.17 0.46 -0.51 4.01 4.20 1h4sA1 TYR 44 H 0.23 0.59 -0.11 -0.55 8.29 8.46 1h4sA1 TYR 44 HA 0.23 -0.05 0.41 -0.75 4.56 4.40 1h4sA1 TYR 44 HB2 0.11 0.08 -0.09 -0.04 3.06 3.11 1h4sA1 TYR 44 HB3 0.11 0.09 -0.05 -0.04 2.98 3.09 1h4sA1 TYR 44 HD2 0.17 0.02 -0.08 -0.04 7.15 7.22 1h4sA1 TYR 44 HE2 0.22 -0.01 -0.02 -0.04 6.85 6.99 1h4sA1 ALA 45 H 0.14 0.53 -0.31 -0.55 8.40 8.21 1h4sA1 ALA 45 HA 0.09 -0.04 0.43 -0.75 4.34 4.07 1h4sA1 ALA 45 HB3 0.05 0.06 0.12 -0.04 1.41 1.60 1h4sA1 ILE 46 H -0.05 0.37 -0.23 -0.55 8.25 7.80 1h4sA1 ILE 46 HA -0.03 0.23 0.48 -0.75 4.18 4.10 1h4sA1 ILE 46 HB -0.03 0.16 0.24 -0.04 1.89 2.21 1h4sA1 ILE 46 HG12 -0.16 0.07 0.10 -0.04 1.49 1.46 1h4sA1 ILE 46 HG13 -0.27 0.18 0.22 -0.04 1.21 1.30 1h4sA1 ILE 46 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1h4sA1 ILE 46 HD13 -0.23 -0.03 0.04 -0.04 0.88 0.63 1h4sA1 TRP 47 H 0.16 0.34 -0.12 -0.55 7.97 7.80 1h4sA1 TRP 47 HA -0.01 -0.01 0.35 -0.75 4.62 4.20 1h4sA1 TRP 47 HB2 0.00 -0.01 0.13 -0.04 3.23 3.32 1h4sA1 TRP 47 HB3 -0.49 0.15 0.15 -0.04 3.23 2.99 1h4sA1 TRP 47 HD1 -0.35 0.03 -0.08 -0.04 7.22 6.78 1h4sA1 TRP 47 HE1 0.23 -0.00 -0.07 -0.04 10.20 10.32 1h4sA1 TRP 47 HE3 0.19 0.05 0.00 -0.04 7.59 7.79 1h4sA1 TRP 47 HZ2 0.50 -0.02 -0.22 -0.04 7.44 7.66 1h4sA1 TRP 47 HZ3 0.29 0.08 -0.22 -0.04 7.13 7.24 1h4sA1 TRP 47 HH2 0.35 0.16 -0.20 -0.04 7.19 7.46 1h4sA1 GLU 48 H -0.15 0.60 -0.20 -0.55 8.60 8.30 1h4sA1 GLU 48 HA -0.43 -0.05 0.44 -0.75 4.29 3.49 1h4sA1 GLU 48 HB2 -0.08 0.21 0.14 -0.04 2.09 2.32 1h4sA1 GLU 48 HB3 -0.12 -0.07 0.04 -0.04 1.99 1.79 1h4sA1 GLU 48 HG2 -0.09 -0.10 0.03 -0.04 2.34 2.13 1h4sA1 GLU 48 HG3 -0.12 0.32 0.07 -0.04 2.34 2.57 1h4sA1 ASN 49 H -0.11 0.55 -0.17 -0.55 8.53 8.25 1h4sA1 ASN 49 HA -0.14 -0.02 0.46 -0.75 4.76 4.31 1h4sA1 ASN 49 HB2 -0.04 0.19 0.21 -0.04 2.88 3.20 1h4sA1 ASN 49 HB3 -0.04 0.01 0.08 -0.04 2.79 2.80 1h4sA1 ASN 49 HD21 -0.01 -0.09 -0.27 -0.04 7.03 6.62 1h4sA1 ASN 49 HD22 -0.01 0.49 -0.21 -0.04 7.74 7.97 1h4sA1 ILE 50 H -0.20 0.48 -0.18 -0.55 8.25 7.81 1h4sA1 ILE 50 HA -0.20 0.04 0.42 -0.75 4.18 3.69 1h4sA1 ILE 50 HB -0.46 0.13 0.12 -0.04 1.89 1.64 1h4sA1 ILE 50 HG12 0.13 -0.02 -0.05 -0.04 1.49 1.51 1h4sA1 ILE 50 HG13 0.06 0.24 0.03 -0.04 1.21 1.50 1h4sA1 ILE 50 HG23 -0.26 -0.04 -0.12 -0.04 0.93 0.48 1h4sA1 ILE 50 HD13 0.51 -0.04 -0.13 -0.04 0.88 1.18 1h4sA1 GLN 51 H -0.70 0.54 -0.17 -0.55 8.47 7.60 1h4sA1 GLN 51 HA -0.82 -0.05 0.35 -0.75 4.36 3.09 1h4sA1 GLN 51 HB2 -0.73 0.19 0.21 -0.04 2.15 1.77 1h4sA1 GLN 51 HB3 -1.25 -0.09 -0.03 -0.04 2.02 0.62 1h4sA1 GLN 51 HG2 -1.83 -0.08 -0.01 -0.04 2.40 0.44 1h4sA1 GLN 51 HG3 -1.54 0.22 0.01 -0.04 2.39 1.04 1h4sA1 GLN 51 HE21 -0.08 -0.02 -0.04 -0.04 6.97 6.79 1h4sA1 GLN 51 HE22 -0.27 -0.02 -0.03 -0.04 7.69 7.33 1h4sA1 GLN 52 H -0.36 0.68 -0.09 -0.55 8.47 8.15 1h4sA1 GLN 52 HA -0.23 -0.05 0.35 -0.75 4.36 3.68 1h4sA1 GLN 52 HB2 -0.18 0.17 0.17 -0.04 2.15 2.28 1h4sA1 GLN 52 HB3 -0.14 -0.04 -0.00 -0.04 2.02 1.80 1h4sA1 GLN 52 HG2 -0.16 -0.09 0.03 -0.04 2.40 2.14 1h4sA1 GLN 52 HG3 -0.22 0.17 0.08 -0.04 2.39 2.38 1h4sA1 GLN 52 HE21 -0.06 0.00 -0.06 -0.04 6.97 6.81 1h4sA1 GLN 52 HE22 -0.12 -0.01 -0.15 -0.04 7.69 7.37 1h4sA1 VAL 53 H -0.26 0.58 -0.17 -0.55 8.24 7.84 1h4sA1 VAL 53 HA -0.26 0.03 0.44 -0.75 4.13 3.58 1h4sA1 VAL 53 HB -0.40 0.04 0.17 -0.04 2.12 1.89 1h4sA1 VAL 53 HG13 -0.98 -0.02 -0.13 -0.04 0.97 -0.20 1h4sA1 VAL 53 HG23 -0.33 0.07 0.06 -0.04 0.95 0.72 1h4sA1 LEU 54 H -0.29 0.63 -0.01 -0.55 8.37 8.15 1h4sA1 LEU 54 HA -0.46 -0.01 0.32 -0.75 4.35 3.44 1h4sA1 LEU 54 HB2 -0.04 0.14 0.13 -0.04 1.64 1.83 1h4sA1 LEU 54 HB3 -0.84 -0.10 -0.07 -0.04 1.64 0.59 1h4sA1 LEU 54 HG -0.23 0.14 0.05 -0.04 1.64 1.56 1h4sA1 LEU 54 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 1h4sA1 LEU 54 HD23 -0.14 -0.02 -0.08 -0.04 0.89 0.60 1h4sA1 ASP 55 H -0.13 0.88 -0.14 -0.55 8.40 8.46 1h4sA1 ASP 55 HA 0.17 -0.07 0.33 -0.75 4.63 4.31 1h4sA1 ASP 55 HB2 0.03 0.14 0.09 -0.04 2.71 2.93 1h4sA1 ASP 55 HB3 -0.05 0.07 0.04 -0.04 2.70 2.73 1h4sA1 ARG 56 H -0.12 0.61 -0.21 -0.55 8.46 8.19 1h4sA1 ARG 56 HA 0.00 -0.03 0.43 -0.75 4.34 3.99 1h4sA1 ARG 56 HB2 -0.05 -0.03 0.13 -0.04 1.90 1.91 1h4sA1 ARG 56 HB3 -0.10 0.24 0.25 -0.04 1.80 2.15 1h4sA1 ARG 56 HG2 -0.03 -0.01 -0.34 -0.04 1.67 1.24 1h4sA1 ARG 56 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.53 1h4sA1 ARG 56 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1h4sA1 ARG 56 HD3 -0.06 0.07 0.02 -0.04 3.22 3.21 1h4sA1 MET 57 H -0.16 0.57 -0.14 -0.55 8.47 8.18 1h4sA1 MET 57 HA -0.01 0.00 0.37 -0.75 4.52 4.12 1h4sA1 MET 57 HB2 -0.25 0.09 0.12 -0.04 2.15 2.08 1h4sA1 MET 57 HB3 -0.06 -0.08 -0.01 -0.04 2.03 1.83 1h4sA1 MET 57 HG2 -0.06 -0.05 -0.02 -0.04 2.63 2.46 1h4sA1 MET 57 HG3 -0.18 0.26 0.01 -0.04 2.56 2.61 1h4sA1 MET 57 HE3 -0.23 0.01 -0.18 -0.04 2.10 1.65 1h4sA1 PHE 58 H -0.06 0.68 -0.14 -0.55 8.34 8.26 1h4sA1 PHE 58 HA -0.12 -0.00 0.34 -0.75 4.62 4.08 1h4sA1 PHE 58 HB2 0.11 0.12 0.05 -0.04 3.15 3.39 1h4sA1 PHE 58 HB3 0.06 -0.09 -0.15 -0.04 3.06 2.84 1h4sA1 PHE 58 HD2 -0.10 -0.02 -0.18 -0.04 7.28 6.95 1h4sA1 PHE 58 HE2 -0.33 -0.05 -0.13 -0.04 7.38 6.83 1h4sA1 PHE 58 HZ 0.23 -0.04 -0.12 -0.04 7.32 7.35 1h4sA1 LYS 59 H 0.20 0.63 -0.17 -0.55 8.42 8.52 1h4sA1 LYS 59 HA 0.19 0.16 0.45 -0.75 4.32 4.37 1h4sA1 LYS 59 HB2 0.15 0.01 0.12 -0.04 1.87 2.11 1h4sA1 LYS 59 HB3 0.09 0.11 0.17 -0.04 1.79 2.11 1h4sA1 LYS 59 HG2 0.07 -0.03 -0.10 -0.04 1.46 1.36 1h4sA1 LYS 59 HG3 0.10 0.02 0.08 -0.04 1.46 1.62 1h4sA1 LYS 59 HD2 0.08 -0.03 0.01 -0.04 1.69 1.71 1h4sA1 LYS 59 HD3 0.05 0.01 -0.00 -0.04 1.68 1.69 1h4sA1 LYS 59 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1h4sA1 LYS 59 HE3 0.05 -0.01 0.01 -0.04 2.99 3.01 1h4sA1 GLU 60 H 0.09 0.53 -0.17 -0.55 8.60 8.50 1h4sA1 GLU 60 HA 0.05 0.01 0.43 -0.75 4.29 4.03 1h4sA1 GLU 60 HB2 0.04 0.08 0.02 -0.04 2.09 2.19 1h4sA1 GLU 60 HB3 0.03 -0.08 0.10 -0.04 1.99 1.99 1h4sA1 GLU 60 HG2 0.03 -0.09 0.03 -0.04 2.34 2.27 1h4sA1 GLU 60 HG3 0.03 0.60 0.14 -0.04 2.34 3.06 1h4sA1 THR 61 H 0.17 0.33 -0.65 -0.55 8.28 7.57 1h4sA1 THR 61 HA 0.04 0.13 0.85 -0.75 4.39 4.66 1h4sA1 THR 61 HB 0.12 -0.11 0.15 -0.04 4.32 4.44 1h4sA1 THR 61 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.13 1h4sA1 GLY 62 H 0.07 0.39 -0.44 -0.55 8.43 7.91 1h4sA1 GLY 62 HA2 0.02 0.03 0.30 -0.51 4.01 3.86 1h4sA1 GLY 62 HA3 -0.05 -0.04 0.30 -0.51 4.01 3.71 1h4sA1 HIS 63 H 0.30 0.47 -0.15 -0.55 8.41 8.48 1h4sA1 HIS 63 HA 0.10 0.17 0.70 -0.75 4.63 4.85 1h4sA1 HIS 63 HB2 0.16 -0.06 -0.23 -0.04 3.26 3.08 1h4sA1 HIS 63 HB3 0.14 -0.07 -0.24 -0.04 3.20 2.98 1h4sA1 HIS 63 HD2 0.41 -0.07 -0.22 -0.04 6.97 7.05 1h4sA1 HIS 63 HE1 -0.16 -0.04 -0.05 -0.04 7.75 7.47 1h4sA1 GLN 64 H 0.19 0.62 0.36 -0.55 8.47 9.08 1h4sA1 GLN 64 HA 0.15 0.13 0.91 -0.75 4.36 4.79 1h4sA1 GLN 64 HB2 0.10 -0.02 0.12 -0.04 2.15 2.31 1h4sA1 GLN 64 HB3 0.08 0.01 0.10 -0.04 2.02 2.16 1h4sA1 GLN 64 HG2 0.07 0.03 -0.11 -0.04 2.40 2.36 1h4sA1 GLN 64 HG3 0.07 0.09 -0.31 -0.04 2.39 2.20 1h4sA1 GLN 64 HE21 0.00 -0.05 0.00 -0.04 6.97 6.89 1h4sA1 GLN 64 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 1h4sA1 ASN 65 H 0.15 0.11 0.16 -0.55 8.53 8.41 1h4sA1 ASN 65 HA 0.13 0.27 0.83 -0.75 4.76 5.23 1h4sA1 ASN 65 HB2 0.18 -0.03 0.11 -0.04 2.88 3.10 1h4sA1 ASN 65 HB3 0.23 0.02 0.13 -0.04 2.79 3.14 1h4sA1 ASN 65 HD21 0.45 0.01 -0.04 -0.04 7.03 7.41 1h4sA1 ASN 65 HD22 0.25 0.00 0.01 -0.04 7.74 7.97 1h4sA1 ALA 66 H 0.12 0.60 0.52 -0.55 8.40 9.08 1h4sA1 ALA 66 HA 0.02 0.10 0.55 -0.75 4.34 4.26 1h4sA1 ALA 66 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 1h4sA1 TYR 67 H -0.16 0.23 0.10 -0.55 8.29 7.91 1h4sA1 TYR 67 HA 0.00 0.12 0.88 -0.75 4.56 4.81 1h4sA1 TYR 67 HB2 0.01 0.03 -0.16 -0.04 3.06 2.90 1h4sA1 TYR 67 HB3 -0.06 -0.03 0.09 -0.04 2.98 2.94 1h4sA1 TYR 67 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.09 1h4sA1 TYR 67 HE2 0.02 -0.08 -0.03 -0.04 6.85 6.72 1h4sA1 PHE 68 H -0.23 0.14 0.07 -0.55 8.34 7.77 1h4sA1 PHE 68 HA -0.19 0.18 0.80 -0.75 4.62 4.65 1h4sA1 PHE 68 HB2 -0.33 -0.01 -0.01 -0.04 3.15 2.76 1h4sA1 PHE 68 HB3 -0.26 0.04 0.02 -0.04 3.06 2.81 1h4sA1 PHE 68 HD2 -0.24 0.02 -0.11 -0.04 7.28 6.91 1h4sA1 PHE 68 HE2 -0.28 0.03 -0.12 -0.04 7.38 6.97 1h4sA1 PHE 68 HZ -0.04 0.04 -0.09 -0.04 7.32 7.18 1h4sA1 PRO 69 HA -0.11 -0.01 0.40 -0.51 4.44 4.22 1h4sA1 PRO 69 HB2 -0.07 0.14 0.01 -0.04 2.28 2.32 1h4sA1 PRO 69 HB3 -0.06 -0.04 0.13 -0.04 2.02 2.01 1h4sA1 PRO 69 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1h4sA1 PRO 69 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 1h4sA1 PRO 69 HD2 0.04 0.08 0.13 -0.04 3.68 3.88 1h4sA1 PRO 69 HD3 0.03 0.15 0.24 -0.04 3.65 4.04 1h4sA1 LEU 70 H -0.15 0.06 0.19 -0.55 8.37 7.92 1h4sA1 LEU 70 HA -0.09 0.17 0.58 -0.75 4.35 4.27 1h4sA1 LEU 70 HB2 -0.11 0.05 0.12 -0.04 1.64 1.66 1h4sA1 LEU 70 HB3 -0.44 -0.07 0.17 -0.04 1.64 1.25 1h4sA1 LEU 70 HG -0.07 -0.04 -0.21 -0.04 1.64 1.28 1h4sA1 LEU 70 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 1h4sA1 LEU 70 HD23 -0.39 -0.01 -0.03 -0.04 0.89 0.43 1h4sA1 PHE 71 H -0.14 -0.01 0.06 -0.55 8.34 7.70 1h4sA1 PHE 71 HA -0.08 0.28 0.73 -0.75 4.62 4.79 1h4sA1 PHE 71 HB2 -0.08 -0.04 0.08 -0.04 3.15 3.07 1h4sA1 PHE 71 HB3 -0.09 0.00 -0.10 -0.04 3.06 2.83 1h4sA1 PHE 71 HD2 -0.05 0.06 -0.15 -0.04 7.28 7.10 1h4sA1 PHE 71 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.25 1h4sA1 PHE 71 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1h4sA1 ILE 72 H 0.02 0.75 0.31 -0.55 8.25 8.78 1h4sA1 ILE 72 HA -0.19 0.20 0.91 -0.75 4.18 4.34 1h4sA1 ILE 72 HB -0.04 0.03 0.05 -0.04 1.89 1.89 1h4sA1 ILE 72 HG12 -0.09 0.03 -0.20 -0.04 1.49 1.20 1h4sA1 ILE 72 HG13 -0.04 0.09 -0.33 -0.04 1.21 0.89 1h4sA1 ILE 72 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 1h4sA1 ILE 72 HD13 -0.05 -0.04 -0.01 -0.04 0.88 0.74 1h4sA1 PRO 73 HA -0.20 0.12 0.48 -0.51 4.44 4.33 1h4sA1 PRO 73 HB2 -0.72 -0.12 0.12 -0.04 2.28 1.52 1h4sA1 PRO 73 HB3 -0.29 0.07 0.08 -0.04 2.02 1.84 1h4sA1 PRO 73 HG2 -1.03 0.08 0.08 -0.04 2.03 1.11 1h4sA1 PRO 73 HG3 -0.40 0.08 0.04 -0.04 2.03 1.70 1h4sA1 PRO 73 HD2 -1.24 0.06 0.19 -0.04 3.68 2.65 1h4sA1 PRO 73 HD3 -0.48 0.27 0.20 -0.04 3.65 3.60 1h4sA1 MET 74 H -0.09 0.50 0.30 -0.55 8.47 8.64 1h4sA1 MET 74 HA -0.00 0.06 0.34 -0.75 4.52 4.17 1h4sA1 MET 74 HB2 -0.05 0.39 0.19 -0.04 2.15 2.64 1h4sA1 MET 74 HB3 -0.01 -0.05 0.03 -0.04 2.03 1.96 1h4sA1 MET 74 HG2 -0.02 0.01 -0.03 -0.04 2.63 2.55 1h4sA1 MET 74 HG3 0.00 -0.03 -0.03 -0.04 2.56 2.46 1h4sA1 MET 74 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1h4sA1 SER 75 H 0.03 0.07 -0.30 -0.55 8.46 7.72 1h4sA1 SER 75 HA 0.07 0.09 0.35 -0.75 4.49 4.25 1h4sA1 SER 75 HB2 0.11 0.05 -0.00 -0.04 3.95 4.06 1h4sA1 SER 75 HB3 0.07 0.01 0.05 -0.04 3.93 4.02 1h4sA1 PHE 76 H 0.37 0.33 -0.25 -0.55 8.34 8.23 1h4sA1 PHE 76 HA 0.18 0.06 0.38 -0.75 4.62 4.48 1h4sA1 PHE 76 HB2 0.04 0.24 0.06 -0.04 3.15 3.45 1h4sA1 PHE 76 HB3 0.16 -0.10 -0.13 -0.04 3.06 2.95 1h4sA1 PHE 76 HD2 -0.06 -0.12 -0.12 -0.04 7.28 6.93 1h4sA1 PHE 76 HE2 -0.36 0.01 0.01 -0.04 7.38 6.99 1h4sA1 PHE 76 HZ -1.27 0.03 0.01 -0.04 7.32 6.05 1h4sA1 LEU 77 H 0.21 0.33 -0.22 -0.55 8.37 8.14 1h4sA1 LEU 77 HA 0.30 -0.04 0.31 -0.75 4.35 4.17 1h4sA1 LEU 77 HB2 0.10 0.20 0.05 -0.04 1.64 1.96 1h4sA1 LEU 77 HB3 0.14 -0.02 0.01 -0.04 1.64 1.72 1h4sA1 LEU 77 HG 0.10 -0.00 -0.07 -0.04 1.64 1.62 1h4sA1 LEU 77 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 1h4sA1 LEU 77 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.93 1h4sA1 ARG 78 H 0.12 0.30 -0.67 -0.55 8.46 7.66 1h4sA1 ARG 78 HA 0.05 0.09 0.59 -0.75 4.34 4.32 1h4sA1 ARG 78 HB2 0.04 0.20 0.11 -0.04 1.90 2.20 1h4sA1 ARG 78 HB3 0.01 -0.07 0.00 -0.04 1.80 1.70 1h4sA1 ARG 78 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.58 1h4sA1 ARG 78 HG3 0.05 0.06 -0.08 -0.04 1.67 1.66 1h4sA1 ARG 78 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 1h4sA1 ARG 78 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1h4sA1 LYS 79 H 0.00 0.39 -0.08 -0.55 8.42 8.17 1h4sA1 LYS 79 HA -0.17 0.02 0.34 -0.75 4.32 3.76 1h4sA1 LYS 79 HB2 -0.52 0.08 0.08 -0.04 1.87 1.47 1h4sA1 LYS 79 HB3 -0.71 0.04 0.09 -0.04 1.79 1.17 1h4sA1 LYS 79 HG2 -0.24 -0.03 0.06 -0.04 1.46 1.20 1h4sA1 LYS 79 HG3 -0.17 0.04 0.04 -0.04 1.46 1.33 1h4sA1 LYS 79 HD2 -0.88 -0.07 -0.01 -0.04 1.69 0.68 1h4sA1 LYS 79 HD3 -0.70 0.28 0.07 -0.04 1.68 1.29 1h4sA1 LYS 79 HE2 -0.16 -0.01 -0.00 -0.04 2.99 2.78 1h4sA1 LYS 79 HE3 -0.15 -0.09 -0.07 -0.04 2.99 2.64 1h4sA1 GLU 80 H -0.02 0.26 -0.80 -0.55 8.60 7.49 1h4sA1 GLU 80 HA -0.20 0.13 0.85 -0.75 4.29 4.32 1h4sA1 GLU 80 HB2 -0.20 0.04 -0.13 -0.04 2.09 1.76 1h4sA1 GLU 80 HB3 -0.07 -0.11 0.04 -0.04 1.99 1.81 1h4sA1 GLU 80 HG2 -0.53 0.18 -0.01 -0.04 2.34 1.94 1h4sA1 GLU 80 HG3 -1.52 -0.04 -0.13 -0.04 2.34 0.61 1h4sA1 ALA 81 H -0.09 0.19 0.05 -0.55 8.40 8.00 1h4sA1 ALA 81 HA -0.02 0.16 0.35 -0.75 4.34 4.07 1h4sA1 ALA 81 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1h4sA1 GLU 82 H -0.04 0.11 0.01 -0.55 8.60 8.14 1h4sA1 GLU 82 HA -0.02 0.09 0.35 -0.75 4.29 3.95 1h4sA1 GLU 82 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.03 1h4sA1 GLU 82 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 1h4sA1 GLU 82 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 1h4sA1 GLU 82 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.31 1h4sA1 HIS 83 H 0.09 0.04 -0.50 -0.55 8.41 7.49 1h4sA1 HIS 83 HA 0.02 0.09 0.14 -0.75 4.63 4.13 1h4sA1 HIS 83 HB2 0.08 -0.11 -0.03 -0.04 3.26 3.16 1h4sA1 HIS 83 HB3 0.10 0.21 0.06 -0.04 3.20 3.54 1h4sA1 HIS 83 HD2 0.25 0.07 -0.10 -0.04 6.97 7.15 1h4sA1 HIS 83 HE1 0.41 -0.06 -0.09 -0.04 7.75 7.96 1h4sA1 VAL 84 H 0.13 0.62 0.06 -0.55 8.24 8.50 1h4sA1 VAL 84 HA 0.10 -0.03 0.46 -0.75 4.13 3.91 1h4sA1 VAL 84 HB 0.11 0.72 0.19 -0.04 2.12 3.10 1h4sA1 VAL 84 HG13 0.03 0.04 0.01 -0.04 0.97 1.01 1h4sA1 VAL 84 HG23 0.06 -0.05 -0.09 -0.04 0.95 0.82 1h4sA1 GLU 85 H 0.00 0.42 -0.28 -0.55 8.60 8.19 1h4sA1 GLU 85 HA -0.01 0.04 0.48 -0.75 4.29 4.04 1h4sA1 GLU 85 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 1h4sA1 GLU 85 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 1h4sA1 GLU 85 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.23 1h4sA1 GLU 85 HG3 -0.01 0.50 0.01 -0.04 2.34 2.81 1h4sA1 GLY 86 H -0.13 0.40 -0.13 -0.55 8.43 8.02 1h4sA1 GLY 86 HA2 -0.19 0.09 0.56 -0.51 4.01 3.96 1h4sA1 GLY 86 HA3 -0.38 -0.03 0.32 -0.51 4.01 3.41 1h4sA1 PHE 87 H -0.05 0.20 -0.18 -0.55 8.34 7.75 1h4sA1 PHE 87 HA -0.03 0.20 0.95 -0.75 4.62 4.99 1h4sA1 PHE 87 HB2 -0.17 0.06 0.06 -0.04 3.15 3.05 1h4sA1 PHE 87 HB3 -0.06 -0.02 -0.06 -0.04 3.06 2.88 1h4sA1 PHE 87 HD2 -0.39 0.10 -0.01 -0.04 7.28 6.95 1h4sA1 PHE 87 HE2 -0.21 0.02 -0.05 -0.04 7.38 7.10 1h4sA1 PHE 87 HZ 0.40 -0.06 -0.08 -0.04 7.32 7.54 1h4sA1 SER 88 H 0.06 0.45 0.01 -0.55 8.46 8.43 1h4sA1 SER 88 HA 0.06 -0.07 0.31 -0.75 4.49 4.04 1h4sA1 SER 88 HB2 0.03 0.20 0.20 -0.04 3.95 4.34 1h4sA1 SER 88 HB3 0.02 0.04 0.11 -0.04 3.93 4.05 1h4sA1 PRO 89 HA 0.04 0.02 0.47 -0.51 4.44 4.46 1h4sA1 PRO 89 HB2 0.04 0.05 -0.01 -0.04 2.28 2.32 1h4sA1 PRO 89 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 1h4sA1 PRO 89 HG2 -0.01 0.07 -0.02 -0.04 2.03 2.04 1h4sA1 PRO 89 HG3 0.01 -0.03 -0.00 -0.04 2.03 1.96 1h4sA1 PRO 89 HD2 0.00 0.11 -0.64 -0.04 3.68 3.11 1h4sA1 PRO 89 HD3 0.01 0.13 -0.12 -0.04 3.65 3.62 1h4sA1 GLU 90 H 0.11 0.29 -0.14 -0.55 8.60 8.31 1h4sA1 GLU 90 HA 0.20 0.27 0.82 -0.75 4.29 4.83 1h4sA1 GLU 90 HB2 0.21 -0.22 -0.05 -0.04 2.09 1.99 1h4sA1 GLU 90 HB3 0.14 0.04 -0.07 -0.04 1.99 2.06 1h4sA1 GLU 90 HG2 0.14 0.06 0.11 -0.04 2.34 2.60 1h4sA1 GLU 90 HG3 0.28 -0.04 0.03 -0.04 2.34 2.57 1h4sA1 LEU 91 H 0.08 0.33 -0.42 -0.55 8.37 7.82 1h4sA1 LEU 91 HA 0.08 0.16 0.74 -0.75 4.35 4.57 1h4sA1 LEU 91 HB2 0.01 0.06 -0.00 -0.04 1.64 1.67 1h4sA1 LEU 91 HB3 -0.01 -0.04 -0.07 -0.04 1.64 1.48 1h4sA1 LEU 91 HG 0.09 0.21 -0.26 -0.04 1.64 1.64 1h4sA1 LEU 91 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 1h4sA1 LEU 91 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 1h4sA1 ALA 92 H -0.00 0.26 0.23 -0.55 8.40 8.33 1h4sA1 ALA 92 HA -0.31 0.15 0.77 -0.75 4.34 4.19 1h4sA1 ALA 92 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 1h4sA1 VAL 93 H -0.20 0.20 0.13 -0.55 8.24 7.82 1h4sA1 VAL 93 HA -0.14 0.26 1.30 -0.75 4.13 4.80 1h4sA1 VAL 93 HB -0.12 -0.04 -0.01 -0.04 2.12 1.91 1h4sA1 VAL 93 HG13 -0.11 0.01 -0.32 -0.04 0.97 0.51 1h4sA1 VAL 93 HG23 -0.08 0.02 -0.34 -0.04 0.95 0.51 1h4sA1 VAL 94 H -0.24 0.86 0.34 -0.55 8.24 8.64 1h4sA1 VAL 94 HA -0.16 0.07 0.76 -0.75 4.13 4.04 1h4sA1 VAL 94 HB -0.55 -0.05 0.15 -0.04 2.12 1.62 1h4sA1 VAL 94 HG13 -0.26 -0.01 -0.10 -0.04 0.97 0.56 1h4sA1 VAL 94 HG23 -0.53 0.00 -0.07 -0.04 0.95 0.31 1h4sA1 THR 95 H -0.07 0.03 0.25 -0.55 8.28 7.94 1h4sA1 THR 95 HA -0.08 0.16 0.92 -0.75 4.39 4.63 1h4sA1 THR 95 HB -0.03 0.01 0.00 -0.04 4.32 4.26 1h4sA1 THR 95 HG23 -0.07 0.02 -0.19 -0.04 1.22 0.94 1h4sA1 HIS 96 H 0.04 0.00 0.24 -0.55 8.41 8.14 1h4sA1 HIS 96 HA -0.05 0.25 0.83 -0.75 4.63 4.90 1h4sA1 HIS 96 HB2 -0.04 0.01 0.02 -0.04 3.26 3.21 1h4sA1 HIS 96 HB3 -0.05 -0.03 0.11 -0.04 3.20 3.19 1h4sA1 HIS 96 HD2 -0.02 -0.04 -0.16 -0.04 6.97 6.70 1h4sA1 HIS 96 HE1 -0.02 0.34 -0.09 -0.04 7.75 7.95 1h4sA1 ALA 97 H -0.46 0.73 0.15 -0.55 8.40 8.27 1h4sA1 ALA 97 HA -0.10 0.02 0.51 -0.75 4.34 4.01 1h4sA1 ALA 97 HB3 -0.09 0.04 -0.12 -0.04 1.41 1.20 1h4sA1 GLY 98 H -0.07 0.17 0.11 -0.55 8.43 8.09 1h4sA1 GLY 98 HA2 -0.04 0.05 0.34 -0.51 4.01 3.85 1h4sA1 GLY 98 HA3 -0.06 0.11 0.43 -0.51 4.01 3.98 1h4sA1 GLY 99 H -0.35 0.02 -0.44 -0.55 8.43 7.11 1h4sA1 GLY 99 HA2 0.07 -0.02 0.29 -0.51 4.01 3.84 1h4sA1 GLY 99 HA3 -0.03 0.21 0.77 -0.51 4.01 4.45 1h4sA1 GLU 100 H -0.18 0.25 -0.36 -0.55 8.60 7.76 1h4sA1 GLU 100 HA -0.03 0.17 0.79 -0.75 4.29 4.47 1h4sA1 GLU 100 HB2 -0.08 0.04 -0.05 -0.04 2.09 1.96 1h4sA1 GLU 100 HB3 -0.04 0.01 0.11 -0.04 1.99 2.02 1h4sA1 GLU 100 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.21 1h4sA1 GLU 100 HG3 -0.05 0.01 -0.09 -0.04 2.34 2.18 1h4sA1 GLU 101 H -0.01 0.14 0.15 -0.55 8.60 8.33 1h4sA1 GLU 101 HA -0.01 0.10 0.77 -0.75 4.29 4.40 1h4sA1 GLU 101 HB2 0.03 -0.07 0.10 -0.04 2.09 2.12 1h4sA1 GLU 101 HB3 -0.00 0.06 0.00 -0.04 1.99 2.00 1h4sA1 GLU 101 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1h4sA1 GLU 101 HG3 0.00 0.12 -0.00 -0.04 2.34 2.42 1h4sA1 LEU 102 H -0.06 0.75 0.27 -0.55 8.37 8.80 1h4sA1 LEU 102 HA -0.06 0.00 0.37 -0.75 4.35 3.91 1h4sA1 LEU 102 HB2 -0.08 0.02 -0.11 -0.04 1.64 1.43 1h4sA1 LEU 102 HB3 -0.08 -0.01 -0.09 -0.04 1.64 1.43 1h4sA1 LEU 102 HG -0.10 0.07 -0.33 -0.04 1.64 1.24 1h4sA1 LEU 102 HD13 -0.15 -0.00 -0.14 -0.04 0.93 0.60 1h4sA1 LEU 102 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.60 1h4sA1 GLU 103 H -0.04 0.07 0.12 -0.55 8.60 8.21 1h4sA1 GLU 103 HA -0.02 0.09 0.43 -0.75 4.29 4.02 1h4sA1 GLU 103 HB2 -0.03 -0.09 0.17 -0.04 2.09 2.10 1h4sA1 GLU 103 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1h4sA1 GLU 103 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 1h4sA1 GLU 103 HG3 -0.03 -0.01 0.10 -0.04 2.34 2.36 1h4sA1 GLU 104 H -0.05 0.08 -0.01 -0.55 8.60 8.08 1h4sA1 GLU 104 HA -0.04 0.26 0.86 -0.75 4.29 4.62 1h4sA1 GLU 104 HB2 -0.03 -0.01 -0.03 -0.04 2.09 1.99 1h4sA1 GLU 104 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.89 1h4sA1 GLU 104 HG2 -0.05 0.17 -0.05 -0.04 2.34 2.37 1h4sA1 GLU 104 HG3 -0.02 0.06 0.06 -0.04 2.34 2.39 1h4sA1 PRO 105 HA -0.10 0.13 0.57 -0.51 4.44 4.52 1h4sA1 PRO 105 HB2 -0.08 0.05 -0.07 -0.04 2.28 2.14 1h4sA1 PRO 105 HB3 -0.07 0.02 0.07 -0.04 2.02 2.01 1h4sA1 PRO 105 HG2 -0.05 -0.07 0.08 -0.04 2.03 1.95 1h4sA1 PRO 105 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 1h4sA1 PRO 105 HD2 -0.04 0.02 0.22 -0.04 3.68 3.84 1h4sA1 PRO 105 HD3 -0.04 0.23 0.11 -0.04 3.65 3.92 1h4sA1 LEU 106 H -0.20 0.57 0.33 -0.55 8.37 8.53 1h4sA1 LEU 106 HA -0.16 0.07 0.84 -0.75 4.35 4.34 1h4sA1 LEU 106 HB2 -0.51 -0.03 0.11 -0.04 1.64 1.16 1h4sA1 LEU 106 HB3 -0.35 -0.03 -0.08 -0.04 1.64 1.14 1h4sA1 LEU 106 HG -0.18 0.11 -0.06 -0.04 1.64 1.47 1h4sA1 LEU 106 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.65 1h4sA1 LEU 106 HD23 -0.13 -0.01 -0.20 -0.04 0.89 0.51 1h4sA1 ALA 107 H -0.11 0.68 0.30 -0.55 8.40 8.72 1h4sA1 ALA 107 HA -0.10 0.22 0.98 -0.75 4.34 4.69 1h4sA1 ALA 107 HB3 -0.03 0.02 0.03 -0.04 1.41 1.38 1h4sA1 VAL 108 H -0.04 0.60 0.30 -0.55 8.24 8.55 1h4sA1 VAL 108 HA 0.20 0.04 0.64 -0.75 4.13 4.26 1h4sA1 VAL 108 HB 0.03 -0.01 0.18 -0.04 2.12 2.28 1h4sA1 VAL 108 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 1h4sA1 VAL 108 HG23 0.10 -0.01 -0.08 -0.04 0.95 0.92 1h4sA1 ARG 109 H 0.04 0.65 0.36 -0.55 8.46 8.95 1h4sA1 ARG 109 HA -0.05 0.01 0.33 -0.75 4.34 3.88 1h4sA1 ARG 109 HB2 -0.06 -0.08 -0.08 -0.04 1.90 1.64 1h4sA1 ARG 109 HB3 -0.04 0.12 0.12 -0.04 1.80 1.96 1h4sA1 ARG 109 HG2 -0.05 -0.04 0.23 -0.04 1.67 1.77 1h4sA1 ARG 109 HG3 -0.11 -0.07 0.02 -0.04 1.67 1.47 1h4sA1 ARG 109 HD2 -0.02 -0.13 -0.12 -0.04 3.22 2.91 1h4sA1 ARG 109 HD3 -0.07 0.24 0.07 -0.04 3.22 3.41 1h4sA1 PRO 110 HA -0.15 0.33 0.75 -0.51 4.44 4.86 1h4sA1 PRO 110 HB2 -0.28 -0.03 0.06 -0.04 2.28 1.99 1h4sA1 PRO 110 HB3 -0.05 0.16 0.16 -0.04 2.02 2.25 1h4sA1 PRO 110 HG2 -0.52 -0.05 0.03 -0.04 2.03 1.45 1h4sA1 PRO 110 HG3 -0.23 0.01 0.01 -0.04 2.03 1.77 1h4sA1 PRO 110 HD2 -0.09 0.06 0.26 -0.04 3.68 3.86 1h4sA1 PRO 110 HD3 -0.07 0.28 0.10 -0.04 3.65 3.92 1h4sA1 THR 111 H -0.12 0.35 0.18 -0.55 8.28 8.14 1h4sA1 THR 111 HA 0.36 0.10 0.33 -0.75 4.39 4.43 1h4sA1 THR 111 HB 0.17 0.28 -0.09 -0.04 4.32 4.64 1h4sA1 THR 111 HG23 -0.19 -0.03 -0.20 -0.04 1.22 0.76 1h4sA1 SER 112 H 0.12 0.18 0.02 -0.55 8.46 8.24 1h4sA1 SER 112 HA -0.15 0.26 0.98 -0.75 4.49 4.82 1h4sA1 SER 112 HB2 -0.34 0.05 -0.04 -0.04 3.95 3.59 1h4sA1 SER 112 HB3 -0.48 -0.05 0.06 -0.04 3.93 3.42 1h4sA1 GLU 113 H -0.09 0.16 -0.16 -0.55 8.60 7.96 1h4sA1 GLU 113 HA -0.64 0.09 0.24 -0.75 4.29 3.22 1h4sA1 GLU 113 HB2 -0.55 0.01 -0.00 -0.04 2.09 1.51 1h4sA1 GLU 113 HB3 -1.51 0.02 -0.13 -0.04 1.99 0.33 1h4sA1 GLU 113 HG2 -0.70 0.03 -0.10 -0.04 2.34 1.53 1h4sA1 GLU 113 HG3 -0.24 0.04 -0.05 -0.04 2.34 2.04 1h4sA1 THR 114 H -0.14 0.14 -0.28 -0.55 8.28 7.45 1h4sA1 THR 114 HA -0.44 0.09 0.32 -0.75 4.39 3.60 1h4sA1 THR 114 HB 0.22 0.03 -0.17 -0.04 4.32 4.36 1h4sA1 THR 114 HG23 0.40 0.01 -0.15 -0.04 1.22 1.44 1h4sA1 VAL 115 H -0.19 0.15 -0.13 -0.55 8.24 7.52 1h4sA1 VAL 115 HA 0.02 0.04 0.37 -0.75 4.13 3.80 1h4sA1 VAL 115 HB -0.30 0.06 0.03 -0.04 2.12 1.87 1h4sA1 VAL 115 HG13 -0.07 0.01 -0.04 -0.04 0.97 0.83 1h4sA1 VAL 115 HG23 -0.10 0.02 0.01 -0.04 0.95 0.83 1h4sA1 ILE 116 H -0.74 0.47 -0.30 -0.55 8.25 7.14 1h4sA1 ILE 116 HA -1.15 0.03 0.40 -0.75 4.18 2.71 1h4sA1 ILE 116 HB -1.26 0.09 -0.01 -0.04 1.89 0.68 1h4sA1 ILE 116 HG12 -3.00 -0.03 -0.08 -0.04 1.49 -1.65 1h4sA1 ILE 116 HG13 -1.30 0.08 -0.03 -0.04 1.21 -0.07 1h4sA1 ILE 116 HG23 -2.09 -0.01 -0.16 -0.04 0.93 -1.37 1h4sA1 ILE 116 HD13 -1.55 -0.02 -0.18 -0.04 0.88 -0.91 1h4sA1 GLY 117 H -0.68 0.49 -0.21 -0.55 8.43 7.49 1h4sA1 GLY 117 HA2 -0.07 -0.04 0.33 -0.51 4.01 3.71 1h4sA1 GLY 117 HA3 -0.51 0.05 0.28 -0.51 4.01 3.31 1h4sA1 TYR 118 H -0.62 0.55 -0.07 -0.55 8.29 7.60 1h4sA1 TYR 118 HA -0.15 0.08 0.37 -0.75 4.56 4.10 1h4sA1 TYR 118 HB2 -0.41 -0.04 0.12 -0.04 3.06 2.69 1h4sA1 TYR 118 HB3 -0.15 0.16 0.19 -0.04 2.98 3.15 1h4sA1 TYR 118 HD2 -0.11 0.02 -0.03 -0.04 7.15 6.99 1h4sA1 TYR 118 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.85 1h4sA1 MET 119 H -0.28 0.46 -0.15 -0.55 8.47 7.95 1h4sA1 MET 119 HA -0.59 0.01 0.43 -0.75 4.52 3.62 1h4sA1 MET 119 HB2 -0.80 0.07 0.12 -0.04 2.15 1.50 1h4sA1 MET 119 HB3 -1.78 -0.04 0.01 -0.04 2.03 0.18 1h4sA1 MET 119 HG2 -0.12 0.22 0.10 -0.04 2.63 2.80 1h4sA1 MET 119 HG3 -0.04 -0.05 0.02 -0.04 2.56 2.44 1h4sA1 MET 119 HE3 0.12 -0.00 0.01 -0.04 2.10 2.18 1h4sA1 TRP 120 H -0.35 0.74 -0.10 -0.55 7.97 7.71 1h4sA1 TRP 120 HA -0.16 -0.06 0.41 -0.75 4.62 4.05 1h4sA1 TRP 120 HB2 -0.18 0.13 0.16 -0.04 3.23 3.30 1h4sA1 TRP 120 HB3 -0.05 -0.07 -0.06 -0.04 3.23 3.01 1h4sA1 TRP 120 HD1 0.22 -0.00 -0.03 -0.04 7.22 7.36 1h4sA1 TRP 120 HE1 0.21 -0.00 -0.06 -0.04 10.20 10.30 1h4sA1 TRP 120 HE3 -0.11 0.00 -0.17 -0.04 7.59 7.28 1h4sA1 TRP 120 HZ2 -0.00 0.10 -0.24 -0.04 7.44 7.26 1h4sA1 TRP 120 HZ3 -0.09 -0.05 -0.15 -0.04 7.13 6.79 1h4sA1 TRP 120 HH2 -0.05 -0.06 -0.57 -0.04 7.19 6.47 1h4sA1 SER 121 H -0.04 0.62 -0.25 -0.55 8.46 8.25 1h4sA1 SER 121 HA 0.07 -0.03 0.39 -0.75 4.49 4.16 1h4sA1 SER 121 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 1h4sA1 SER 121 HB3 -0.21 0.10 0.20 -0.04 3.93 3.98 1h4sA1 LYS 122 H -0.24 0.28 -0.26 -0.55 8.42 7.65 1h4sA1 LYS 122 HA 0.01 0.15 0.76 -0.75 4.32 4.49 1h4sA1 LYS 122 HB2 0.06 -0.08 0.09 -0.04 1.87 1.90 1h4sA1 LYS 122 HB3 -0.10 -0.06 0.08 -0.04 1.79 1.66 1h4sA1 LYS 122 HG2 -0.41 0.18 0.19 -0.04 1.46 1.37 1h4sA1 LYS 122 HG3 -0.39 0.07 0.09 -0.04 1.46 1.19 1h4sA1 LYS 122 HD2 -0.19 -0.08 -0.01 -0.04 1.69 1.37 1h4sA1 LYS 122 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1h4sA1 LYS 122 HE2 -0.18 0.01 0.01 -0.04 2.99 2.79 1h4sA1 LYS 122 HE3 -0.70 0.06 -0.01 -0.04 2.99 2.30 1h4sA1 TRP 123 H 0.11 0.32 -0.08 -0.55 7.97 7.76 1h4sA1 TRP 123 HA 0.04 0.10 0.80 -0.75 4.62 4.81 1h4sA1 TRP 123 HB2 0.21 -0.03 0.13 -0.04 3.23 3.50 1h4sA1 TRP 123 HB3 0.09 -0.07 0.00 -0.04 3.23 3.22 1h4sA1 TRP 123 HD1 0.04 0.07 -0.30 -0.04 7.22 6.99 1h4sA1 TRP 123 HE1 0.04 -0.05 -0.03 -0.04 10.20 10.12 1h4sA1 TRP 123 HE3 0.38 0.00 -0.08 -0.04 7.59 7.85 1h4sA1 TRP 123 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 1h4sA1 TRP 123 HZ3 0.23 -0.03 -0.07 -0.04 7.13 7.22 1h4sA1 TRP 123 HH2 -0.08 -0.04 -0.05 -0.04 7.19 6.99 1h4sA1 ILE 124 H 0.22 0.60 0.16 -0.55 8.25 8.68 1h4sA1 ILE 124 HA 0.07 -0.05 0.57 -0.75 4.18 4.01 1h4sA1 ILE 124 HB 0.05 0.12 0.03 -0.04 1.89 2.05 1h4sA1 ILE 124 HG12 -0.11 0.06 -0.07 -0.04 1.49 1.32 1h4sA1 ILE 124 HG13 0.07 0.00 0.08 -0.04 1.21 1.33 1h4sA1 ILE 124 HG23 -0.03 -0.02 -0.30 -0.04 0.93 0.54 1h4sA1 ILE 124 HD13 -0.57 -0.04 -0.11 -0.04 0.88 0.12 1h4sA1 ARG 125 H 0.04 -0.14 0.27 -0.55 8.46 8.08 1h4sA1 ARG 125 HA 0.09 0.28 0.84 -0.75 4.34 4.79 1h4sA1 ARG 125 HB2 0.05 0.18 -0.21 -0.04 1.90 1.88 1h4sA1 ARG 125 HB3 0.02 -0.10 0.04 -0.04 1.80 1.72 1h4sA1 ARG 125 HG2 0.03 -0.09 -0.02 -0.04 1.67 1.55 1h4sA1 ARG 125 HG3 0.04 -0.06 0.12 -0.04 1.67 1.74 1h4sA1 ARG 125 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1h4sA1 ARG 125 HD3 0.03 -0.08 0.01 -0.04 3.22 3.14 1h4sA1 SER 126 H 0.01 0.09 0.26 -0.55 8.46 8.27 1h4sA1 SER 126 HA 0.20 0.18 1.05 -0.75 4.49 5.17 1h4sA1 SER 126 HB2 -0.04 0.12 0.14 -0.04 3.95 4.13 1h4sA1 SER 126 HB3 -0.07 0.06 -0.01 -0.04 3.93 3.87 1h4sA1 TRP 127 H 0.40 0.44 0.18 -0.55 7.97 8.44 1h4sA1 TRP 127 HA -0.32 0.10 0.38 -0.75 4.62 4.03 1h4sA1 TRP 127 HB2 0.01 0.00 0.07 -0.04 3.23 3.27 1h4sA1 TRP 127 HB3 0.33 -0.01 0.06 -0.04 3.23 3.57 1h4sA1 TRP 127 HD1 0.13 0.31 0.12 -0.04 7.22 7.74 1h4sA1 TRP 127 HE1 0.04 0.07 -0.05 -0.04 10.20 10.22 1h4sA1 TRP 127 HE3 -0.02 0.02 -0.26 -0.04 7.59 7.30 1h4sA1 TRP 127 HZ2 0.02 0.03 0.01 -0.04 7.44 7.46 1h4sA1 TRP 127 HZ3 -0.01 0.06 -0.03 -0.04 7.13 7.11 1h4sA1 TRP 127 HH2 0.01 0.03 0.00 -0.04 7.19 7.19 1h4sA1 ARG 128 H -1.09 0.07 -0.18 -0.55 8.46 6.70 1h4sA1 ARG 128 HA -0.72 0.12 0.41 -0.75 4.34 3.40 1h4sA1 ARG 128 HB2 -0.59 -0.05 0.01 -0.04 1.90 1.23 1h4sA1 ARG 128 HB3 -0.46 0.08 0.09 -0.04 1.80 1.46 1h4sA1 ARG 128 HG2 -1.13 0.05 0.06 -0.04 1.67 0.60 1h4sA1 ARG 128 HG3 -2.28 -0.10 0.05 -0.04 1.67 -0.70 1h4sA1 ARG 128 HD2 -0.39 0.02 0.01 -0.04 3.22 2.82 1h4sA1 ARG 128 HD3 -0.34 0.03 0.02 -0.04 3.22 2.89 1h4sA1 ASP 129 H -0.20 0.27 -0.93 -0.55 8.40 6.99 1h4sA1 ASP 129 HA -0.12 0.16 0.65 -0.75 4.63 4.57 1h4sA1 ASP 129 HB2 -0.09 0.28 0.17 -0.04 2.71 3.03 1h4sA1 ASP 129 HB3 -0.06 0.02 0.10 -0.04 2.70 2.72 1h4sA1 LEU 130 H -0.11 0.60 -0.12 -0.55 8.37 8.20 1h4sA1 LEU 130 HA -0.18 0.12 0.64 -0.75 4.35 4.17 1h4sA1 LEU 130 HB2 -0.15 -0.00 0.04 -0.04 1.64 1.49 1h4sA1 LEU 130 HB3 -0.22 -0.09 0.07 -0.04 1.64 1.36 1h4sA1 LEU 130 HG -0.32 0.02 -0.31 -0.04 1.64 0.99 1h4sA1 LEU 130 HD13 -0.88 -0.05 -0.32 -0.04 0.93 -0.36 1h4sA1 LEU 130 HD23 -0.36 0.04 -0.30 -0.04 0.89 0.23 1h4sA1 PRO 131 HA -0.24 0.08 0.52 -0.51 4.44 4.30 1h4sA1 PRO 131 HB2 -0.31 0.09 -0.02 -0.04 2.28 2.00 1h4sA1 PRO 131 HB3 0.00 -0.17 0.15 -0.04 2.02 1.96 1h4sA1 PRO 131 HG2 -0.05 0.09 -0.01 -0.04 2.03 2.01 1h4sA1 PRO 131 HG3 0.03 0.00 0.04 -0.04 2.03 2.06 1h4sA1 PRO 131 HD2 -0.01 0.16 0.36 -0.04 3.68 4.15 1h4sA1 PRO 131 HD3 0.03 -0.03 0.18 -0.04 3.65 3.79 1h4sA1 GLN 132 H -0.38 0.40 0.37 -0.55 8.47 8.32 1h4sA1 GLN 132 HA -0.00 0.21 0.77 -0.75 4.36 4.58 1h4sA1 GLN 132 HB2 -0.56 -0.23 0.29 -0.04 2.15 1.60 1h4sA1 GLN 132 HB3 0.33 0.04 0.05 -0.04 2.02 2.40 1h4sA1 GLN 132 HG2 -0.32 0.07 0.02 -0.04 2.40 2.13 1h4sA1 GLN 132 HG3 -0.95 -0.06 0.01 -0.04 2.39 1.35 1h4sA1 GLN 132 HE21 0.09 -0.05 0.00 -0.04 6.97 6.97 1h4sA1 GLN 132 HE22 -0.04 0.52 0.07 -0.04 7.69 8.20 1h4sA1 LEU 133 H 0.06 0.29 0.08 -0.55 8.37 8.26 1h4sA1 LEU 133 HA 0.16 0.10 0.98 -0.75 4.35 4.84 1h4sA1 LEU 133 HB2 -0.05 0.17 0.26 -0.04 1.64 1.98 1h4sA1 LEU 133 HB3 -0.30 -0.02 -0.03 -0.04 1.64 1.25 1h4sA1 LEU 133 HG -0.08 0.00 -0.37 -0.04 1.64 1.15 1h4sA1 LEU 133 HD13 -0.20 0.06 -0.06 -0.04 0.93 0.69 1h4sA1 LEU 133 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.67 1h4sA1 LEU 134 H 0.27 0.59 0.20 -0.55 8.37 8.89 1h4sA1 LEU 134 HA 0.17 0.39 1.26 -0.75 4.35 5.42 1h4sA1 LEU 134 HB2 0.16 0.03 0.10 -0.04 1.64 1.90 1h4sA1 LEU 134 HB3 0.20 -0.00 0.00 -0.04 1.64 1.79 1h4sA1 LEU 134 HG 0.41 -0.13 -0.24 -0.04 1.64 1.64 1h4sA1 LEU 134 HD13 0.49 -0.01 -0.09 -0.04 0.93 1.27 1h4sA1 LEU 134 HD23 0.23 0.05 -0.10 -0.04 0.89 1.02 1h4sA1 ASN 135 H 0.07 0.64 0.38 -0.55 8.53 9.07 1h4sA1 ASN 135 HA -0.41 0.16 0.93 -0.75 4.76 4.69 1h4sA1 ASN 135 HB2 -0.18 0.02 -0.24 -0.04 2.88 2.44 1h4sA1 ASN 135 HB3 0.02 0.00 -0.19 -0.04 2.79 2.58 1h4sA1 ASN 135 HD21 -1.23 -0.01 -0.22 -0.04 7.03 5.53 1h4sA1 ASN 135 HD22 -0.04 -0.01 -0.25 -0.04 7.74 7.40 1h4sA1 GLN 136 H -0.38 0.32 0.15 -0.55 8.47 8.01 1h4sA1 GLN 136 HA 0.06 0.20 1.02 -0.75 4.36 4.88 1h4sA1 GLN 136 HB2 0.09 0.03 -0.12 -0.04 2.15 2.11 1h4sA1 GLN 136 HB3 -0.07 0.01 0.10 -0.04 2.02 2.02 1h4sA1 GLN 136 HG2 0.13 -0.06 -0.39 -0.04 2.40 2.03 1h4sA1 GLN 136 HG3 0.23 0.14 0.04 -0.04 2.39 2.76 1h4sA1 GLN 136 HE21 -0.09 0.05 -0.09 -0.04 6.97 6.79 1h4sA1 GLN 136 HE22 0.07 -0.01 -0.14 -0.04 7.69 7.57 1h4sA1 TRP 137 H 0.33 0.22 0.21 -0.55 7.97 8.19 1h4sA1 TRP 137 HA 0.21 0.19 1.00 -0.75 4.62 5.27 1h4sA1 TRP 137 HB2 0.15 -0.02 0.22 -0.04 3.23 3.54 1h4sA1 TRP 137 HB3 0.20 0.04 0.07 -0.04 3.23 3.49 1h4sA1 TRP 137 HD1 0.11 -0.00 0.00 -0.04 7.22 7.29 1h4sA1 TRP 137 HE1 0.12 0.02 -0.07 -0.04 10.20 10.23 1h4sA1 TRP 137 HE3 0.25 0.12 -0.03 -0.04 7.59 7.88 1h4sA1 TRP 137 HZ2 -0.13 0.00 -0.06 -0.04 7.44 7.21 1h4sA1 TRP 137 HZ3 -0.27 0.02 -0.13 -0.04 7.13 6.71 1h4sA1 TRP 137 HH2 -0.28 0.04 -0.05 -0.04 7.19 6.86 1h4sA1 GLY 138 H 0.53 0.56 0.34 -0.55 8.43 9.32 1h4sA1 GLY 138 HA2 0.33 0.06 0.49 -0.51 4.01 4.39 1h4sA1 GLY 138 HA3 0.35 0.05 0.35 -0.51 4.01 4.25 1h4sA1 ASN 139 H 0.10 0.16 0.19 -0.55 8.53 8.43 1h4sA1 ASN 139 HA -0.34 0.31 1.00 -0.75 4.76 4.98 1h4sA1 ASN 139 HB2 -0.22 0.01 -0.00 -0.04 2.88 2.64 1h4sA1 ASN 139 HB3 -0.07 -0.04 -0.05 -0.04 2.79 2.59 1h4sA1 ASN 139 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 1h4sA1 ASN 139 HD22 -0.04 0.00 -0.07 -0.04 7.74 7.59 1h4sA1 VAL 140 H -0.85 0.45 0.35 -0.55 8.24 7.64 1h4sA1 VAL 140 HA -0.34 0.18 0.73 -0.75 4.13 3.94 1h4sA1 VAL 140 HB -0.69 0.16 -0.11 -0.04 2.12 1.43 1h4sA1 VAL 140 HG13 -0.34 -0.04 -0.42 -0.04 0.97 0.13 1h4sA1 VAL 140 HG23 -2.53 -0.01 -0.12 -0.04 0.95 -1.75 1h4sA1 VAL 141 H -0.19 0.63 0.26 -0.55 8.24 8.39 1h4sA1 VAL 141 HA -0.07 0.31 1.25 -0.75 4.13 4.87 1h4sA1 VAL 141 HB 0.03 0.00 0.06 -0.04 2.12 2.17 1h4sA1 VAL 141 HG13 0.27 0.00 -0.15 -0.04 0.97 1.05 1h4sA1 VAL 141 HG23 0.02 -0.05 -0.13 -0.04 0.95 0.75 1h4sA1 ARG 142 H 0.15 0.87 0.28 -0.55 8.46 9.21 1h4sA1 ARG 142 HA 0.19 0.26 0.76 -0.75 4.34 4.80 1h4sA1 ARG 142 HB2 0.24 0.01 0.09 -0.04 1.90 2.20 1h4sA1 ARG 142 HB3 0.20 -0.02 0.01 -0.04 1.80 1.95 1h4sA1 ARG 142 HG2 0.16 0.05 0.11 -0.04 1.67 1.95 1h4sA1 ARG 142 HG3 0.11 -0.06 -0.44 -0.04 1.67 1.25 1h4sA1 ARG 142 HD2 0.30 -0.04 -0.05 -0.04 3.22 3.39 1h4sA1 ARG 142 HD3 0.39 -0.03 -0.02 -0.04 3.22 3.52 1h4sA1 TRP 143 H 0.39 0.62 0.08 -0.55 7.97 8.51 1h4sA1 TRP 143 HA 0.05 -0.01 0.47 -0.75 4.62 4.37 1h4sA1 TRP 143 HB2 0.03 0.02 -0.13 -0.04 3.23 3.10 1h4sA1 TRP 143 HB3 0.03 0.03 0.11 -0.04 3.23 3.36 1h4sA1 TRP 143 HD1 0.02 0.01 -0.09 -0.04 7.22 7.12 1h4sA1 TRP 143 HE1 0.02 -0.06 -0.04 -0.04 10.20 10.08 1h4sA1 TRP 143 HE3 0.02 0.01 -0.13 -0.04 7.59 7.45 1h4sA1 TRP 143 HZ2 0.02 -0.07 -0.00 -0.04 7.44 7.35 1h4sA1 TRP 143 HZ3 0.02 -0.05 -0.09 -0.04 7.13 6.98 1h4sA1 TRP 143 HH2 0.02 -0.08 -0.03 -0.04 7.19 7.06 1h4sA1 GLU 144 H -0.10 0.29 0.26 -0.55 8.60 8.50 1h4sA1 GLU 144 HA 0.06 0.12 0.84 -0.75 4.29 4.55 1h4sA1 GLU 144 HB2 -0.02 -0.01 -0.09 -0.04 2.09 1.94 1h4sA1 GLU 144 HB3 0.02 0.08 0.00 -0.04 1.99 2.05 1h4sA1 GLU 144 HG2 0.09 -0.03 -0.20 -0.04 2.34 2.16 1h4sA1 GLU 144 HG3 0.08 0.18 -0.27 -0.04 2.34 2.30 1h4sA1 MET 145 H 0.02 0.12 0.12 -0.55 8.47 8.18 1h4sA1 MET 145 HA -0.04 0.02 0.54 -0.75 4.52 4.28 1h4sA1 MET 145 HB2 0.01 -0.05 0.05 -0.04 2.15 2.13 1h4sA1 MET 145 HB3 0.03 0.01 0.06 -0.04 2.03 2.08 1h4sA1 MET 145 HG2 0.02 0.04 0.09 -0.04 2.63 2.75 1h4sA1 MET 145 HG3 0.02 -0.01 -0.05 -0.04 2.56 2.49 1h4sA1 MET 145 HE3 0.05 -0.00 0.08 -0.04 2.10 2.19 1h4sA1 ARG 146 H -0.02 0.02 0.10 -0.55 8.46 8.01 1h4sA1 ARG 146 HA 0.00 -0.07 0.42 -0.75 4.34 3.94 1h4sA1 ARG 146 HB2 0.02 0.22 -0.12 -0.04 1.90 1.97 1h4sA1 ARG 146 HB3 0.03 0.04 0.04 -0.04 1.80 1.86 1h4sA1 ARG 146 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 1h4sA1 ARG 146 HG3 0.01 -0.10 -0.09 -0.04 1.67 1.46 1h4sA1 ARG 146 HD2 0.03 0.05 -0.03 -0.04 3.22 3.23 1h4sA1 ARG 146 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1h4sA1 THR 147 H -0.00 0.05 0.15 -0.55 8.28 7.93 1h4sA1 THR 147 HA 0.01 0.30 0.94 -0.75 4.39 4.89 1h4sA1 THR 147 HB -0.02 0.19 0.18 -0.04 4.32 4.63 1h4sA1 THR 147 HG23 -0.10 -0.03 -0.22 -0.04 1.22 0.84 1h4sA1 ARG 148 H 0.03 0.49 0.21 -0.55 8.46 8.64 1h4sA1 ARG 148 HA 0.09 0.15 0.71 -0.75 4.34 4.54 1h4sA1 ARG 148 HB2 0.05 -0.05 -0.02 -0.04 1.90 1.84 1h4sA1 ARG 148 HB3 0.11 0.05 -0.04 -0.04 1.80 1.88 1h4sA1 ARG 148 HG2 0.11 0.04 0.03 -0.04 1.67 1.81 1h4sA1 ARG 148 HG3 0.09 0.03 -0.31 -0.04 1.67 1.44 1h4sA1 ARG 148 HD2 0.05 0.01 -0.07 -0.04 3.22 3.17 1h4sA1 ARG 148 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1h4sA1 PRO 149 HA -0.30 -0.01 0.30 -0.51 4.44 3.92 1h4sA1 PRO 149 HB2 -0.22 0.04 0.01 -0.04 2.28 2.08 1h4sA1 PRO 149 HB3 -0.56 0.01 -0.04 -0.04 2.02 1.40 1h4sA1 PRO 149 HG2 -0.28 0.07 0.02 -0.04 2.03 1.80 1h4sA1 PRO 149 HG3 -0.32 0.04 -0.03 -0.04 2.03 1.68 1h4sA1 PRO 149 HD2 0.13 0.12 0.15 -0.04 3.68 4.04 1h4sA1 PRO 149 HD3 0.08 0.17 0.12 -0.04 3.65 3.97 1h4sA1 PHE 150 H -0.49 0.11 0.04 -0.55 8.34 7.45 1h4sA1 PHE 150 HA -0.32 -0.03 0.29 -0.75 4.62 3.80 1h4sA1 PHE 150 HB2 -0.03 0.25 0.06 -0.04 3.15 3.39 1h4sA1 PHE 150 HB3 -0.06 -0.02 -0.02 -0.04 3.06 2.91 1h4sA1 PHE 150 HD2 -0.69 0.02 -0.17 -0.04 7.28 6.41 1h4sA1 PHE 150 HE2 -0.57 -0.01 -0.10 -0.04 7.38 6.66 1h4sA1 PHE 150 HZ -0.35 0.07 -0.15 -0.04 7.32 6.85 1h4sA1 LEU 151 H 0.17 0.57 -0.22 -0.55 8.37 8.34 1h4sA1 LEU 151 HA 0.09 -0.01 0.44 -0.75 4.35 4.11 1h4sA1 LEU 151 HB2 -0.01 0.02 -0.00 -0.04 1.64 1.61 1h4sA1 LEU 151 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 1h4sA1 LEU 151 HG -0.17 -0.02 -0.02 -0.04 1.64 1.40 1h4sA1 LEU 151 HD13 0.02 0.04 -0.00 -0.04 0.93 0.94 1h4sA1 LEU 151 HD23 -0.63 0.01 -0.05 -0.04 0.89 0.17 1h4sA1 ARG 152 H 0.06 0.48 -0.28 -0.55 8.46 8.16 1h4sA1 ARG 152 HA -0.06 0.11 0.62 -0.75 4.34 4.26 1h4sA1 ARG 152 HB2 0.02 0.11 -0.19 -0.04 1.90 1.79 1h4sA1 ARG 152 HB3 0.03 -0.16 0.08 -0.04 1.80 1.71 1h4sA1 ARG 152 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 1h4sA1 ARG 152 HG3 -0.02 0.00 -0.06 -0.04 1.67 1.56 1h4sA1 ARG 152 HD2 0.03 0.07 0.06 -0.04 3.22 3.34 1h4sA1 ARG 152 HD3 0.02 0.05 0.02 -0.04 3.22 3.26 1h4sA1 THR 153 H 0.02 0.19 0.01 -0.55 8.28 7.95 1h4sA1 THR 153 HA 0.02 0.23 1.04 -0.75 4.39 4.93 1h4sA1 THR 153 HB 0.19 0.01 0.20 -0.04 4.32 4.68 1h4sA1 THR 153 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.97 1h4sA1 SER 154 H -0.06 0.59 0.26 -0.55 8.46 8.70 1h4sA1 SER 154 HA -0.08 0.21 0.42 -0.75 4.49 4.27 1h4sA1 SER 154 HB2 -0.14 -0.08 -0.08 -0.04 3.95 3.61 1h4sA1 SER 154 HB3 -0.21 -0.09 -0.09 -0.04 3.93 3.49 1h4sA1 GLU 155 H 0.09 0.11 -0.06 -0.55 8.60 8.18 1h4sA1 GLU 155 HA -0.07 0.36 1.03 -0.75 4.29 4.86 1h4sA1 GLU 155 HB2 0.04 -0.01 -0.03 -0.04 2.09 2.04 1h4sA1 GLU 155 HB3 0.06 -0.09 0.05 -0.04 1.99 1.97 1h4sA1 GLU 155 HG2 -0.19 0.01 -0.26 -0.04 2.34 1.86 1h4sA1 GLU 155 HG3 -0.16 0.03 -0.04 -0.04 2.34 2.13 1h4sA1 PHE 156 H -0.65 0.51 0.34 -0.55 8.34 7.99 1h4sA1 PHE 156 HA -1.36 0.01 0.61 -0.75 4.62 3.13 1h4sA1 PHE 156 HB2 -1.24 -0.09 0.14 -0.04 3.15 1.92 1h4sA1 PHE 156 HB3 -0.24 0.12 -0.13 -0.04 3.06 2.77 1h4sA1 PHE 156 HD2 -0.35 0.12 -0.29 -0.04 7.28 6.72 1h4sA1 PHE 156 HE2 -0.31 -0.01 -0.15 -0.04 7.38 6.87 1h4sA1 PHE 156 HZ -0.49 0.03 -0.09 -0.04 7.32 6.72 1h4sA1 LEU 157 H -2.67 0.09 0.24 -0.55 8.37 5.48 1h4sA1 LEU 157 HA -0.33 0.28 0.91 -0.75 4.35 4.46 1h4sA1 LEU 157 HB2 -0.76 -0.08 0.17 -0.04 1.64 0.92 1h4sA1 LEU 157 HB3 0.11 0.10 0.08 -0.04 1.64 1.89 1h4sA1 LEU 157 HG -0.44 -0.07 0.01 -0.04 1.64 1.10 1h4sA1 LEU 157 HD13 0.40 0.01 -0.00 -0.04 0.93 1.30 1h4sA1 LEU 157 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 1h4sA1 TRP 158 H 0.54 0.73 0.46 -0.55 7.97 9.14 1h4sA1 TRP 158 HA 0.58 0.11 0.67 -0.75 4.62 5.22 1h4sA1 TRP 158 HB2 0.24 -0.02 -0.15 -0.04 3.23 3.25 1h4sA1 TRP 158 HB3 0.26 0.01 -0.29 -0.04 3.23 3.16 1h4sA1 TRP 158 HD1 0.03 0.06 -0.25 -0.04 7.22 7.02 1h4sA1 TRP 158 HE1 -0.09 -0.02 -0.34 -0.04 10.20 9.71 1h4sA1 TRP 158 HE3 0.30 -0.05 -0.18 -0.04 7.59 7.62 1h4sA1 TRP 158 HZ2 -0.07 -0.13 -0.15 -0.04 7.44 7.04 1h4sA1 TRP 158 HZ3 0.21 -0.00 -0.09 -0.04 7.13 7.21 1h4sA1 TRP 158 HH2 0.06 -0.06 0.01 -0.04 7.19 7.15 1h4sA1 GLN 159 H 0.12 0.36 0.28 -0.55 8.47 8.69 1h4sA1 GLN 159 HA -0.50 0.25 0.94 -0.75 4.36 4.30 1h4sA1 GLN 159 HB2 -2.28 0.03 0.02 -0.04 2.15 -0.12 1h4sA1 GLN 159 HB3 -0.27 0.06 0.15 -0.04 2.02 1.91 1h4sA1 GLN 159 HG2 -0.61 -0.02 -0.19 -0.04 2.40 1.54 1h4sA1 GLN 159 HG3 -0.13 0.03 -0.09 -0.04 2.39 2.15 1h4sA1 GLN 159 HE21 0.36 -0.07 -0.02 -0.04 6.97 7.20 1h4sA1 GLN 159 HE22 0.13 0.14 0.10 -0.04 7.69 8.02 1h4sA1 GLU 160 H -0.66 0.60 0.28 -0.55 8.60 8.28 1h4sA1 GLU 160 HA -1.01 0.29 1.17 -0.75 4.29 3.98 1h4sA1 GLU 160 HB2 -0.83 -0.03 0.02 -0.04 2.09 1.21 1h4sA1 GLU 160 HB3 -2.07 0.01 -0.09 -0.04 1.99 -0.19 1h4sA1 GLU 160 HG2 -0.26 0.11 0.05 -0.04 2.34 2.20 1h4sA1 GLU 160 HG3 -0.24 -0.03 0.06 -0.04 2.34 2.10 1h4sA1 GLY 161 H -1.22 0.97 0.42 -0.55 8.43 8.05 1h4sA1 GLY 161 HA2 -1.27 0.20 0.99 -0.51 4.01 3.42 1h4sA1 GLY 161 HA3 -4.11 -0.01 0.37 -0.51 4.01 -0.25 1h4sA1 HIS 162 H -0.51 0.88 0.33 -0.55 8.41 8.56 1h4sA1 HIS 162 HA -0.34 0.24 1.01 -0.75 4.63 4.78 1h4sA1 HIS 162 HB2 -0.43 -0.01 0.03 -0.04 3.26 2.81 1h4sA1 HIS 162 HB3 -0.42 -0.00 -0.04 -0.04 3.20 2.70 1h4sA1 HIS 162 HD2 -0.54 0.17 -0.38 -0.04 6.97 6.18 1h4sA1 HIS 162 HE1 -0.37 -0.17 -0.13 -0.04 7.75 7.04 1h4sA1 THR 163 H 0.23 0.44 0.33 -0.55 8.28 8.74 1h4sA1 THR 163 HA 0.27 0.40 1.14 -0.75 4.39 5.44 1h4sA1 THR 163 HB -0.04 0.14 0.15 -0.04 4.32 4.54 1h4sA1 THR 163 HG23 0.56 -0.01 -0.19 -0.04 1.22 1.53 1h4sA1 ALA 164 H -0.45 0.48 0.40 -0.55 8.40 8.28 1h4sA1 ALA 164 HA -0.34 0.13 0.81 -0.75 4.34 4.19 1h4sA1 ALA 164 HB3 -1.37 0.01 -0.01 -0.04 1.41 0.00 1h4sA1 HIS 165 H 0.03 0.60 0.24 -0.55 8.41 8.73 1h4sA1 HIS 165 HA -0.10 0.18 1.01 -0.75 4.63 4.97 1h4sA1 HIS 165 HB2 0.09 0.08 0.05 -0.04 3.26 3.44 1h4sA1 HIS 165 HB3 0.01 -0.18 0.10 -0.04 3.20 3.09 1h4sA1 HIS 165 HD2 0.10 0.13 -0.15 -0.04 6.97 7.00 1h4sA1 HIS 165 HE1 0.02 0.09 -0.10 -0.04 7.75 7.72 1h4sA1 ALA 166 H 0.03 0.16 0.16 -0.55 8.40 8.21 1h4sA1 ALA 166 HA -0.11 0.18 0.52 -0.75 4.34 4.18 1h4sA1 ALA 166 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1h4sA1 THR 167 H 0.10 0.05 0.03 -0.55 8.28 7.91 1h4sA1 THR 167 HA 0.04 0.36 1.05 -0.75 4.39 5.09 1h4sA1 THR 167 HB -0.04 -0.03 0.11 -0.04 4.32 4.32 1h4sA1 THR 167 HG23 0.03 0.05 -0.13 -0.04 1.22 1.13 1h4sA1 ARG 168 H -0.33 0.25 0.14 -0.55 8.46 7.97 1h4sA1 ARG 168 HA -0.27 0.09 0.40 -0.75 4.34 3.81 1h4sA1 ARG 168 HB2 -0.44 0.08 0.11 -0.04 1.90 1.61 1h4sA1 ARG 168 HB3 -0.17 0.00 0.14 -0.04 1.80 1.72 1h4sA1 ARG 168 HG2 -0.18 0.01 -0.19 -0.04 1.67 1.26 1h4sA1 ARG 168 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1h4sA1 ARG 168 HD2 0.11 0.01 -0.00 -0.04 3.22 3.30 1h4sA1 ARG 168 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1h4sA1 GLU 169 H -0.12 0.09 -0.14 -0.55 8.60 7.89 1h4sA1 GLU 169 HA -0.12 0.12 0.34 -0.75 4.29 3.88 1h4sA1 GLU 169 HB2 -0.07 0.05 0.08 -0.04 2.09 2.10 1h4sA1 GLU 169 HB3 -0.07 -0.06 0.07 -0.04 1.99 1.89 1h4sA1 GLU 169 HG2 -0.08 0.01 -0.32 -0.04 2.34 1.91 1h4sA1 GLU 169 HG3 -0.07 0.04 -0.01 -0.04 2.34 2.26 1h4sA1 GLU 170 H -0.09 0.04 -0.22 -0.55 8.60 7.79 1h4sA1 GLU 170 HA -0.13 0.11 0.37 -0.75 4.29 3.90 1h4sA1 GLU 170 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.09 1h4sA1 GLU 170 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.96 1h4sA1 GLU 170 HG2 -0.11 0.03 -0.05 -0.04 2.34 2.18 1h4sA1 GLU 170 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 1h4sA1 ALA 171 H -0.16 0.35 -0.32 -0.55 8.40 7.73 1h4sA1 ALA 171 HA -0.75 0.08 0.37 -0.75 4.34 3.28 1h4sA1 ALA 171 HB3 0.26 0.04 -0.02 -0.04 1.41 1.65 1h4sA1 GLU 172 H -0.17 0.54 -0.11 -0.55 8.60 8.31 1h4sA1 GLU 172 HA -0.07 0.01 0.51 -0.75 4.29 3.98 1h4sA1 GLU 172 HB2 -0.15 0.10 0.12 -0.04 2.09 2.12 1h4sA1 GLU 172 HB3 -0.08 -0.01 0.04 -0.04 1.99 1.90 1h4sA1 GLU 172 HG2 -0.86 -0.09 0.01 -0.04 2.34 1.36 1h4sA1 GLU 172 HG3 -0.44 0.28 0.06 -0.04 2.34 2.20 1h4sA1 GLU 173 H -0.13 0.45 -0.20 -0.55 8.60 8.16 1h4sA1 GLU 173 HA -0.09 0.04 0.42 -0.75 4.29 3.91 1h4sA1 GLU 173 HB2 -0.11 0.11 0.11 -0.04 2.09 2.15 1h4sA1 GLU 173 HB3 -0.08 0.00 0.03 -0.04 1.99 1.90 1h4sA1 GLU 173 HG2 -0.08 -0.03 -0.01 -0.04 2.34 2.18 1h4sA1 GLU 173 HG3 -0.10 0.30 0.08 -0.04 2.34 2.58 1h4sA1 GLU 174 H -0.16 0.40 -0.28 -0.55 8.60 8.01 1h4sA1 GLU 174 HA -0.08 0.06 0.34 -0.75 4.29 3.86 1h4sA1 GLU 174 HB2 -0.08 0.06 0.08 -0.04 2.09 2.11 1h4sA1 GLU 174 HB3 -0.04 0.14 0.14 -0.04 1.99 2.20 1h4sA1 GLU 174 HG2 0.50 -0.05 -0.09 -0.04 2.34 2.67 1h4sA1 GLU 174 HG3 0.11 -0.05 -0.30 -0.04 2.34 2.07 1h4sA1 VAL 175 H -0.01 0.45 -0.23 -0.55 8.24 7.90 1h4sA1 VAL 175 HA -0.01 -0.01 0.23 -0.75 4.13 3.58 1h4sA1 VAL 175 HB 0.09 0.16 0.11 -0.04 2.12 2.44 1h4sA1 VAL 175 HG13 0.18 -0.03 -0.27 -0.04 0.97 0.80 1h4sA1 VAL 175 HG23 0.15 0.06 -0.09 -0.04 0.95 1.03 1h4sA1 ARG 176 H -0.05 0.44 -0.28 -0.55 8.46 8.02 1h4sA1 ARG 176 HA -0.03 0.01 0.50 -0.75 4.34 4.06 1h4sA1 ARG 176 HB2 -0.10 0.10 0.11 -0.04 1.90 1.98 1h4sA1 ARG 176 HB3 -0.12 -0.02 -0.02 -0.04 1.80 1.61 1h4sA1 ARG 176 HG2 -0.05 0.02 -0.01 -0.04 1.67 1.60 1h4sA1 ARG 176 HG3 -0.21 -0.00 -0.02 -0.04 1.67 1.41 1h4sA1 ARG 176 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1h4sA1 ARG 176 HD3 -0.13 -0.02 -0.07 -0.04 3.22 2.96 1h4sA1 ARG 177 H -0.12 0.65 -0.10 -0.55 8.46 8.33 1h4sA1 ARG 177 HA -0.11 0.00 0.35 -0.75 4.34 3.83 1h4sA1 ARG 177 HB2 -0.10 0.04 0.08 -0.04 1.90 1.88 1h4sA1 ARG 177 HB3 -0.17 0.07 0.13 -0.04 1.80 1.79 1h4sA1 ARG 177 HG2 -0.13 -0.01 -0.19 -0.04 1.67 1.30 1h4sA1 ARG 177 HG3 -0.08 -0.04 0.03 -0.04 1.67 1.54 1h4sA1 ARG 177 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.15 1h4sA1 ARG 177 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 1h4sA1 MET 178 H -0.38 0.57 -0.25 -0.55 8.47 7.86 1h4sA1 MET 178 HA -0.60 0.08 0.45 -0.75 4.52 3.69 1h4sA1 MET 178 HB2 -0.80 0.08 0.05 -0.04 2.15 1.43 1h4sA1 MET 178 HB3 -1.30 -0.06 -0.05 -0.04 2.03 0.58 1h4sA1 MET 178 HG2 -1.06 0.16 -0.07 -0.04 2.63 1.62 1h4sA1 MET 178 HG3 -3.71 -0.06 -0.10 -0.04 2.56 -1.35 1h4sA1 MET 178 HE3 -1.84 -0.00 -0.10 -0.04 2.10 0.11 1h4sA1 LEU 179 H -0.21 0.49 -0.09 -0.55 8.37 8.02 1h4sA1 LEU 179 HA -0.03 -0.00 0.25 -0.75 4.35 3.81 1h4sA1 LEU 179 HB2 0.05 0.05 0.07 -0.04 1.64 1.76 1h4sA1 LEU 179 HB3 0.06 0.09 0.03 -0.04 1.64 1.78 1h4sA1 LEU 179 HG 0.15 -0.03 -0.15 -0.04 1.64 1.58 1h4sA1 LEU 179 HD13 0.19 -0.03 -0.29 -0.04 0.93 0.76 1h4sA1 LEU 179 HD23 0.28 0.01 -0.03 -0.04 0.89 1.11 1h4sA1 SER 180 H -0.11 0.51 -0.53 -0.55 8.46 7.78 1h4sA1 SER 180 HA 0.03 0.01 0.46 -0.75 4.49 4.24 1h4sA1 SER 180 HB2 -0.07 0.24 0.09 -0.04 3.95 4.17 1h4sA1 SER 180 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.80 1h4sA1 ILE 181 H -0.18 0.35 -0.24 -0.55 8.25 7.63 1h4sA1 ILE 181 HA -0.03 0.04 0.44 -0.75 4.18 3.87 1h4sA1 ILE 181 HB -0.29 0.12 0.21 -0.04 1.89 1.89 1h4sA1 ILE 181 HG12 -0.06 -0.03 -0.02 -0.04 1.49 1.34 1h4sA1 ILE 181 HG13 -0.11 0.10 0.02 -0.04 1.21 1.18 1h4sA1 ILE 181 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1h4sA1 ILE 181 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.58 1h4sA1 TYR 182 H -0.12 0.59 -0.11 -0.55 8.29 8.09 1h4sA1 TYR 182 HA -0.04 0.02 0.31 -0.75 4.56 4.10 1h4sA1 TYR 182 HB2 0.04 0.11 0.05 -0.04 3.06 3.21 1h4sA1 TYR 182 HB3 0.06 -0.02 -0.08 -0.04 2.98 2.90 1h4sA1 TYR 182 HD2 0.02 -0.03 -0.18 -0.04 7.15 6.92 1h4sA1 TYR 182 HE2 0.19 0.09 -0.07 -0.04 6.85 7.02 1h4sA1 ALA 183 H 0.15 0.51 -0.33 -0.55 8.40 8.19 1h4sA1 ALA 183 HA 0.19 0.01 0.33 -0.75 4.34 4.12 1h4sA1 ALA 183 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 1h4sA1 ARG 184 H 0.09 0.53 -0.31 -0.55 8.46 8.22 1h4sA1 ARG 184 HA 0.09 -0.03 0.44 -0.75 4.34 4.09 1h4sA1 ARG 184 HB2 0.05 0.11 0.14 -0.04 1.90 2.16 1h4sA1 ARG 184 HB3 0.07 0.10 0.12 -0.04 1.80 2.04 1h4sA1 ARG 184 HG2 0.17 -0.05 -0.05 -0.04 1.67 1.69 1h4sA1 ARG 184 HG3 0.06 -0.04 0.04 -0.04 1.67 1.69 1h4sA1 ARG 184 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.18 1h4sA1 ARG 184 HD3 0.06 0.02 -0.04 -0.04 3.22 3.22 1h4sA1 LEU 185 H 0.10 0.61 -0.18 -0.55 8.37 8.36 1h4sA1 LEU 185 HA 0.17 0.01 0.33 -0.75 4.35 4.10 1h4sA1 LEU 185 HB2 -0.11 -0.02 0.04 -0.04 1.64 1.51 1h4sA1 LEU 185 HB3 -0.03 0.17 0.16 -0.04 1.64 1.89 1h4sA1 LEU 185 HG -0.03 -0.00 -0.34 -0.04 1.64 1.22 1h4sA1 LEU 185 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.64 1h4sA1 LEU 185 HD23 -0.72 -0.01 -0.05 -0.04 0.89 0.06 1h4sA1 ALA 186 H 0.24 0.55 -0.13 -0.55 8.40 8.51 1h4sA1 ALA 186 HA 0.59 -0.01 0.39 -0.75 4.34 4.56 1h4sA1 ALA 186 HB3 0.34 0.03 0.01 -0.04 1.41 1.75 1h4sA1 ARG 187 H 0.18 0.56 -0.15 -0.55 8.46 8.49 1h4sA1 ARG 187 HA 0.10 0.13 0.51 -0.75 4.34 4.33 1h4sA1 ARG 187 HB2 0.03 0.00 0.15 -0.04 1.90 2.04 1h4sA1 ARG 187 HB3 -0.21 -0.04 -0.06 -0.04 1.80 1.45 1h4sA1 ARG 187 HG2 0.24 -0.01 -0.06 -0.04 1.67 1.80 1h4sA1 ARG 187 HG3 0.17 0.05 0.03 -0.04 1.67 1.88 1h4sA1 ARG 187 HD2 0.09 0.01 -0.06 -0.04 3.22 3.22 1h4sA1 ARG 187 HD3 0.08 -0.03 -0.03 -0.04 3.22 3.20 1h4sA1 GLU 188 H 0.10 0.52 0.14 -0.55 8.60 8.82 1h4sA1 GLU 188 HA -0.10 0.07 0.52 -0.75 4.29 4.03 1h4sA1 GLU 188 HB2 0.05 0.17 0.10 -0.04 2.09 2.36 1h4sA1 GLU 188 HB3 -0.42 -0.03 0.05 -0.04 1.99 1.55 1h4sA1 GLU 188 HG2 -0.12 -0.01 0.02 -0.04 2.34 2.19 1h4sA1 GLU 188 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 1h4sA1 TYR 189 H 0.31 0.27 -0.31 -0.55 8.29 8.01 1h4sA1 TYR 189 HA 0.04 0.20 1.08 -0.75 4.56 5.12 1h4sA1 TYR 189 HB2 0.10 0.18 0.12 -0.04 3.06 3.42 1h4sA1 TYR 189 HB3 0.08 -0.00 -0.08 -0.04 2.98 2.93 1h4sA1 TYR 189 HD2 -0.00 0.12 -0.07 -0.04 7.15 7.16 1h4sA1 TYR 189 HE2 -0.04 -0.02 -0.08 -0.04 6.85 6.67 1h4sA1 ALA 190 H 0.37 0.31 0.03 -0.55 8.40 8.56 1h4sA1 ALA 190 HA 0.27 0.15 0.81 -0.75 4.34 4.81 1h4sA1 ALA 190 HB3 0.30 -0.00 0.08 -0.04 1.41 1.74 1h4sA1 ALA 191 H 0.31 0.09 -0.20 -0.55 8.40 8.05 1h4sA1 ALA 191 HA 0.05 0.13 0.31 -0.75 4.34 4.07 1h4sA1 ALA 191 HB3 -0.29 0.02 -0.02 -0.04 1.41 1.08 1h4sA1 ILE 192 H 0.27 0.52 -0.24 -0.55 8.25 8.24 1h4sA1 ILE 192 HA 0.13 0.23 0.76 -0.75 4.18 4.54 1h4sA1 ILE 192 HB 0.13 -0.15 -0.00 -0.04 1.89 1.82 1h4sA1 ILE 192 HG12 -0.11 0.11 -0.15 -0.04 1.49 1.30 1h4sA1 ILE 192 HG13 0.12 0.03 -0.22 -0.04 1.21 1.10 1h4sA1 ILE 192 HG23 -0.01 0.03 -0.20 -0.04 0.93 0.70 1h4sA1 ILE 192 HD13 -0.31 -0.05 -0.22 -0.04 0.88 0.26 1h4sA1 PRO 193 HA 0.39 0.01 0.52 -0.51 4.44 4.85 1h4sA1 PRO 193 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.24 1h4sA1 PRO 193 HB3 -0.21 0.01 0.02 -0.04 2.02 1.80 1h4sA1 PRO 193 HG2 0.01 -0.01 0.06 -0.04 2.03 2.04 1h4sA1 PRO 193 HG3 -0.14 0.04 -0.31 -0.04 2.03 1.58 1h4sA1 PRO 193 HD2 -0.00 0.13 0.26 -0.04 3.68 4.03 1h4sA1 PRO 193 HD3 -0.09 0.24 0.08 -0.04 3.65 3.83 1h4sA1 VAL 194 H 0.19 0.17 0.18 -0.55 8.24 8.23 1h4sA1 VAL 194 HA 0.14 0.38 0.79 -0.75 4.13 4.68 1h4sA1 VAL 194 HB 0.13 -0.18 -0.13 -0.04 2.12 1.90 1h4sA1 VAL 194 HG13 0.17 0.04 -0.47 -0.04 0.97 0.66 1h4sA1 VAL 194 HG23 0.17 -0.01 -0.12 -0.04 0.95 0.95 1h4sA1 ILE 195 H 0.07 0.38 0.26 -0.55 8.25 8.41 1h4sA1 ILE 195 HA 0.03 0.18 0.96 -0.75 4.18 4.60 1h4sA1 ILE 195 HB -0.10 -0.04 0.10 -0.04 1.89 1.82 1h4sA1 ILE 195 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.36 1h4sA1 ILE 195 HG13 0.04 0.07 -0.25 -0.04 1.21 1.03 1h4sA1 ILE 195 HG23 -0.14 -0.02 -0.25 -0.04 0.93 0.48 1h4sA1 ILE 195 HD13 -0.38 -0.00 -0.12 -0.04 0.88 0.35 1h4sA1 GLU 196 H 0.04 0.18 0.12 -0.55 8.60 8.40 1h4sA1 GLU 196 HA 0.02 0.30 0.79 -0.75 4.29 4.65 1h4sA1 GLU 196 HB2 0.17 -0.04 0.19 -0.04 2.09 2.37 1h4sA1 GLU 196 HB3 0.38 -0.01 0.02 -0.04 1.99 2.34 1h4sA1 GLU 196 HG2 0.16 0.05 -0.05 -0.04 2.34 2.46 1h4sA1 GLU 196 HG3 0.13 -0.01 -0.06 -0.04 2.34 2.36 1h4sA1 GLY 197 H -0.26 0.63 0.37 -0.55 8.43 8.63 1h4sA1 GLY 197 HA2 -1.37 0.09 0.64 -0.51 4.01 2.85 1h4sA1 GLY 197 HA3 -0.47 -0.03 -0.00 -0.51 4.01 3.00 1h4sA1 LEU 198 H -0.41 0.38 0.09 -0.55 8.37 7.89 1h4sA1 LEU 198 HA -0.05 0.22 1.12 -0.75 4.35 4.88 1h4sA1 LEU 198 HB2 -0.02 -0.00 0.00 -0.04 1.64 1.58 1h4sA1 LEU 198 HB3 -0.11 -0.02 0.15 -0.04 1.64 1.62 1h4sA1 LEU 198 HG 0.03 0.19 -0.02 -0.04 1.64 1.80 1h4sA1 LEU 198 HD13 0.08 0.04 -0.07 -0.04 0.93 0.94 1h4sA1 LEU 198 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1h4sA1 LYS 199 H 0.06 0.67 0.32 -0.55 8.42 8.92 1h4sA1 LYS 199 HA -0.05 0.10 0.41 -0.75 4.32 4.02 1h4sA1 LYS 199 HB2 0.13 -0.11 0.02 -0.04 1.87 1.87 1h4sA1 LYS 199 HB3 0.07 0.02 -0.24 -0.04 1.79 1.60 1h4sA1 LYS 199 HG2 0.07 -0.04 -0.15 -0.04 1.46 1.30 1h4sA1 LYS 199 HG3 0.15 -0.03 -0.15 -0.04 1.46 1.38 1h4sA1 LYS 199 HD2 0.05 0.04 -0.10 -0.04 1.69 1.64 1h4sA1 LYS 199 HD3 -0.01 0.13 -0.08 -0.04 1.68 1.68 1h4sA1 LYS 199 HE2 0.06 -0.07 -0.10 -0.04 2.99 2.84 1h4sA1 LYS 199 HE3 0.11 -0.02 -0.07 -0.04 2.99 2.97 1h4sA1 THR 200 H -0.06 0.13 0.04 -0.55 8.28 7.84 1h4sA1 THR 200 HA 0.03 0.18 0.58 -0.75 4.39 4.42 1h4sA1 THR 200 HB 0.10 -0.05 0.05 -0.04 4.32 4.36 1h4sA1 THR 200 HG23 -0.24 0.03 -0.07 -0.04 1.22 0.90 1h4sA1 GLU 201 H 0.13 0.16 0.13 -0.55 8.60 8.47 1h4sA1 GLU 201 HA 0.11 0.13 0.31 -0.75 4.29 4.08 1h4sA1 GLU 201 HB2 0.10 -0.12 0.14 -0.04 2.09 2.16 1h4sA1 GLU 201 HB3 0.08 0.07 -0.01 -0.04 1.99 2.08 1h4sA1 GLU 201 HG2 0.13 -0.03 0.14 -0.04 2.34 2.54 1h4sA1 GLU 201 HG3 0.09 0.00 0.08 -0.04 2.34 2.48 1h4sA1 LYS 202 H 0.07 -0.04 -0.25 -0.55 8.42 7.65 1h4sA1 LYS 202 HA 0.04 0.07 0.36 -0.75 4.32 4.04 1h4sA1 LYS 202 HB2 0.05 -0.11 0.07 -0.04 1.87 1.85 1h4sA1 LYS 202 HB3 0.03 -0.09 0.00 -0.04 1.79 1.69 1h4sA1 LYS 202 HG2 0.03 0.10 -0.32 -0.04 1.46 1.23 1h4sA1 LYS 202 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 1h4sA1 LYS 202 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.63 1h4sA1 LYS 202 HD3 0.03 -0.09 -0.09 -0.04 1.68 1.50 1h4sA1 LYS 202 HE2 0.03 0.05 -0.06 -0.04 2.99 2.97 1h4sA1 LYS 202 HE3 0.05 -0.02 -0.15 -0.04 2.99 2.83 1h4sA1 GLU 203 H 0.04 0.19 -0.28 -0.55 8.60 8.00 1h4sA1 GLU 203 HA 0.04 0.23 0.74 -0.75 4.29 4.55 1h4sA1 GLU 203 HB2 0.02 -0.14 0.02 -0.04 2.09 1.95 1h4sA1 GLU 203 HB3 0.04 0.06 0.11 -0.04 1.99 2.15 1h4sA1 GLU 203 HG2 -0.01 -0.21 -0.07 -0.04 2.34 2.01 1h4sA1 GLU 203 HG3 -0.03 0.17 0.03 -0.04 2.34 2.47 1h4sA1 LYS 204 H 0.08 0.34 -0.30 -0.55 8.42 7.99 1h4sA1 LYS 204 HA 0.18 0.02 0.34 -0.75 4.32 4.11 1h4sA1 LYS 204 HB2 0.22 -0.18 -0.08 -0.04 1.87 1.78 1h4sA1 LYS 204 HB3 0.16 -0.03 -0.12 -0.04 1.79 1.75 1h4sA1 LYS 204 HG2 0.09 0.29 -0.03 -0.04 1.46 1.77 1h4sA1 LYS 204 HG3 0.10 0.05 -0.45 -0.04 1.46 1.12 1h4sA1 LYS 204 HD2 0.17 -0.02 -0.39 -0.04 1.69 1.41 1h4sA1 LYS 204 HD3 0.16 -0.11 -0.05 -0.04 1.68 1.63 1h4sA1 LYS 204 HE2 0.08 -0.07 -0.01 -0.04 2.99 2.96 1h4sA1 LYS 204 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 1h4sA1 PHE 205 H 0.28 -0.00 -0.01 -0.55 8.34 8.06 1h4sA1 PHE 205 HA -0.01 0.14 0.38 -0.75 4.62 4.38 1h4sA1 PHE 205 HB2 -0.51 0.03 -0.00 -0.04 3.15 2.63 1h4sA1 PHE 205 HB3 -0.40 -0.11 -0.05 -0.04 3.06 2.46 1h4sA1 PHE 205 HD2 0.01 -0.04 -0.24 -0.04 7.28 6.97 1h4sA1 PHE 205 HE2 0.40 -0.01 -0.14 -0.04 7.38 7.59 1h4sA1 PHE 205 HZ 0.42 -0.09 -0.11 -0.04 7.32 7.50 1h4sA1 ALA 206 H -0.57 0.20 0.08 -0.55 8.40 7.57 1h4sA1 ALA 206 HA -0.16 0.04 0.31 -0.75 4.34 3.78 1h4sA1 ALA 206 HB3 -0.44 0.07 0.05 -0.04 1.41 1.06 1h4sA1 GLY 207 H 0.00 0.21 0.13 -0.55 8.43 8.22 1h4sA1 GLY 207 HA2 0.04 -0.11 0.24 -0.51 4.01 3.67 1h4sA1 GLY 207 HA3 0.28 0.16 0.75 -0.51 4.01 4.69 1h4sA1 ALA 208 H 0.15 0.61 -0.07 -0.55 8.40 8.55 1h4sA1 ALA 208 HA 0.21 0.09 0.82 -0.75 4.34 4.70 1h4sA1 ALA 208 HB3 0.28 0.02 -0.15 -0.04 1.41 1.53 1h4sA1 VAL 209 H 0.02 0.45 0.37 -0.55 8.24 8.53 1h4sA1 VAL 209 HA 0.12 0.05 0.52 -0.75 4.13 4.07 1h4sA1 VAL 209 HB 0.12 0.04 0.18 -0.04 2.12 2.43 1h4sA1 VAL 209 HG13 0.36 -0.01 -0.07 -0.04 0.97 1.21 1h4sA1 VAL 209 HG23 -0.04 -0.03 -0.15 -0.04 0.95 0.69 1h4sA1 TYR 210 H 0.03 0.30 0.27 -0.55 8.29 8.34 1h4sA1 TYR 210 HA 0.18 0.21 0.60 -0.75 4.56 4.80 1h4sA1 TYR 210 HB2 0.17 0.06 0.10 -0.04 3.06 3.35 1h4sA1 TYR 210 HB3 0.19 0.06 -0.12 -0.04 2.98 3.06 1h4sA1 TYR 210 HD2 0.22 0.03 -0.27 -0.04 7.15 7.08 1h4sA1 TYR 210 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 1h4sA1 THR 211 H 0.37 0.27 0.15 -0.55 8.28 8.52 1h4sA1 THR 211 HA 0.42 0.18 1.15 -0.75 4.39 5.39 1h4sA1 THR 211 HB 0.28 -0.01 0.10 -0.04 4.32 4.65 1h4sA1 THR 211 HG23 0.31 0.03 -0.19 -0.04 1.22 1.33 1h4sA1 THR 212 H 0.23 0.79 0.46 -0.55 8.28 9.21 1h4sA1 THR 212 HA 0.16 0.21 1.14 -0.75 4.39 5.15 1h4sA1 THR 212 HB 0.31 0.05 0.16 -0.04 4.32 4.80 1h4sA1 THR 212 HG23 0.46 -0.03 -0.06 -0.04 1.22 1.55 1h4sA1 THR 213 H 0.01 0.60 0.41 -0.55 8.28 8.75 1h4sA1 THR 213 HA 0.11 0.19 0.90 -0.75 4.39 4.83 1h4sA1 THR 213 HB 0.10 0.00 -0.27 -0.04 4.32 4.10 1h4sA1 THR 213 HG23 -0.01 0.01 -0.26 -0.04 1.22 0.92 1h4sA1 ILE 214 H 0.11 0.44 0.32 -0.55 8.25 8.57 1h4sA1 ILE 214 HA 0.08 0.28 0.88 -0.75 4.18 4.66 1h4sA1 ILE 214 HB 0.16 0.05 -0.11 -0.04 1.89 1.94 1h4sA1 ILE 214 HG12 0.17 0.10 0.08 -0.04 1.49 1.80 1h4sA1 ILE 214 HG13 0.15 -0.26 0.20 -0.04 1.21 1.26 1h4sA1 ILE 214 HG23 0.17 -0.02 -0.19 -0.04 0.93 0.85 1h4sA1 ILE 214 HD13 0.21 0.04 -0.32 -0.04 0.88 0.77 1h4sA1 GLU 215 H 0.05 0.38 0.22 -0.55 8.60 8.70 1h4sA1 GLU 215 HA 0.11 0.23 1.06 -0.75 4.29 4.93 1h4sA1 GLU 215 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.02 1h4sA1 GLU 215 HB3 0.12 0.05 -0.12 -0.04 1.99 2.00 1h4sA1 GLU 215 HG2 0.00 -0.09 -0.48 -0.04 2.34 1.74 1h4sA1 GLU 215 HG3 -0.07 -0.05 -0.33 -0.04 2.34 1.85 1h4sA1 ALA 216 H 0.13 0.69 0.34 -0.55 8.40 9.01 1h4sA1 ALA 216 HA 0.15 0.28 0.95 -0.75 4.34 4.96 1h4sA1 ALA 216 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 1h4sA1 LEU 217 H 0.02 0.30 0.12 -0.55 8.37 8.27 1h4sA1 LEU 217 HA -0.15 0.15 0.86 -0.75 4.35 4.45 1h4sA1 LEU 217 HB2 -0.51 -0.10 -0.08 -0.04 1.64 0.91 1h4sA1 LEU 217 HB3 -0.10 0.02 0.08 -0.04 1.64 1.60 1h4sA1 LEU 217 HG -0.16 0.19 -0.20 -0.04 1.64 1.43 1h4sA1 LEU 217 HD13 -0.76 0.03 -0.27 -0.04 0.93 -0.11 1h4sA1 LEU 217 HD23 -0.25 0.00 -0.04 -0.04 0.89 0.56 1h4sA1 MET 218 H -0.09 0.67 0.17 -0.55 8.47 8.68 1h4sA1 MET 218 HA -0.17 0.23 0.59 -0.75 4.52 4.42 1h4sA1 MET 218 HB2 -0.01 -0.12 0.05 -0.04 2.15 2.02 1h4sA1 MET 218 HB3 -0.01 -0.00 0.10 -0.04 2.03 2.08 1h4sA1 MET 218 HG2 0.07 0.10 -0.17 -0.04 2.63 2.58 1h4sA1 MET 218 HG3 0.08 -0.08 -0.14 -0.04 2.56 2.38 1h4sA1 MET 218 HE3 -0.05 0.06 -0.50 -0.04 2.10 1.57 1h4sA1 LYS 219 H -0.27 0.81 0.36 -0.55 8.42 8.77 1h4sA1 LYS 219 HA -1.34 0.11 0.39 -0.75 4.32 2.73 1h4sA1 LYS 219 HB2 -0.18 0.04 0.13 -0.04 1.87 1.83 1h4sA1 LYS 219 HB3 -0.34 -0.11 0.02 -0.04 1.79 1.32 1h4sA1 LYS 219 HG2 -1.04 -0.06 0.09 -0.04 1.46 0.41 1h4sA1 LYS 219 HG3 -0.46 0.22 0.03 -0.04 1.46 1.21 1h4sA1 LYS 219 HD2 -0.27 0.19 -0.07 -0.04 1.69 1.50 1h4sA1 LYS 219 HD3 -0.27 -0.20 0.01 -0.04 1.68 1.18 1h4sA1 LYS 219 HE2 -0.24 -0.12 0.01 -0.04 2.99 2.61 1h4sA1 LYS 219 HE3 -0.18 0.19 -0.07 -0.04 2.99 2.88 1h4sA1 ASP 220 H -0.78 -0.00 -0.44 -0.55 8.40 6.63 1h4sA1 ASP 220 HA -0.54 0.18 0.66 -0.75 4.63 4.18 1h4sA1 ASP 220 HB2 -0.64 0.00 0.14 -0.04 2.71 2.17 1h4sA1 ASP 220 HB3 -2.94 -0.06 0.03 -0.04 2.70 -0.31 1h4sA1 GLY 221 H -0.24 0.66 -0.36 -0.55 8.43 7.94 1h4sA1 GLY 221 HA2 -0.22 0.09 0.30 -0.51 4.01 3.67 1h4sA1 GLY 221 HA3 -0.19 0.20 0.42 -0.51 4.01 3.92 1h4sA1 LYS 222 H -0.22 -0.08 -0.42 -0.55 8.42 7.14 1h4sA1 LYS 222 HA -0.17 0.32 0.76 -0.75 4.32 4.47 1h4sA1 LYS 222 HB2 -0.32 -0.15 -0.06 -0.04 1.87 1.30 1h4sA1 LYS 222 HB3 -0.47 -0.01 -0.14 -0.04 1.79 1.13 1h4sA1 LYS 222 HG2 -0.28 0.09 -0.17 -0.04 1.46 1.07 1h4sA1 LYS 222 HG3 -0.32 0.04 -0.17 -0.04 1.46 0.97 1h4sA1 LYS 222 HD2 -0.99 -0.10 -0.15 -0.04 1.69 0.41 1h4sA1 LYS 222 HD3 -1.02 -0.02 -0.38 -0.04 1.68 0.22 1h4sA1 LYS 222 HE2 -0.24 0.03 -0.16 -0.04 2.99 2.57 1h4sA1 LYS 222 HE3 -0.24 -0.02 -0.09 -0.04 2.99 2.61 1h4sA1 ALA 223 H -0.04 0.64 0.29 -0.55 8.40 8.75 1h4sA1 ALA 223 HA 0.04 0.28 0.78 -0.75 4.34 4.69 1h4sA1 ALA 223 HB3 0.23 -0.03 -0.14 -0.04 1.41 1.43 1h4sA1 LEU 224 H 0.13 0.67 0.27 -0.55 8.37 8.90 1h4sA1 LEU 224 HA 0.15 -0.00 0.80 -0.75 4.35 4.55 1h4sA1 LEU 224 HB2 0.15 0.04 -0.24 -0.04 1.64 1.55 1h4sA1 LEU 224 HB3 0.06 0.03 -0.05 -0.04 1.64 1.64 1h4sA1 LEU 224 HG 0.07 0.03 -0.52 -0.04 1.64 1.18 1h4sA1 LEU 224 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 1h4sA1 LEU 224 HD23 -0.06 0.00 -0.18 -0.04 0.89 0.62 1h4sA1 GLN 225 H 0.11 0.15 0.10 -0.55 8.47 8.29 1h4sA1 GLN 225 HA 0.10 0.22 0.82 -0.75 4.36 4.75 1h4sA1 GLN 225 HB2 0.09 0.03 0.06 -0.04 2.15 2.29 1h4sA1 GLN 225 HB3 0.11 0.00 0.17 -0.04 2.02 2.25 1h4sA1 GLN 225 HG2 0.11 0.02 0.03 -0.04 2.40 2.52 1h4sA1 GLN 225 HG3 0.12 0.02 -0.04 -0.04 2.39 2.45 1h4sA1 GLN 225 HE21 0.16 -0.00 -0.08 -0.04 6.97 7.01 1h4sA1 GLN 225 HE22 0.15 0.04 -0.05 -0.04 7.69 7.79 1h4sA1 ALA 226 H 0.13 0.51 0.32 -0.55 8.40 8.81 1h4sA1 ALA 226 HA 0.17 0.17 0.81 -0.75 4.34 4.74 1h4sA1 ALA 226 HB3 0.25 0.01 -0.01 -0.04 1.41 1.61 1h4sA1 GLY 227 H 0.12 0.18 0.10 -0.55 8.43 8.28 1h4sA1 GLY 227 HA2 -0.03 0.14 0.61 -0.51 4.01 4.22 1h4sA1 GLY 227 HA3 -0.12 0.04 0.39 -0.51 4.01 3.82 1h4sA1 THR 228 H 0.09 0.50 0.37 -0.55 8.28 8.69 1h4sA1 THR 228 HA 0.10 0.29 1.18 -0.75 4.39 5.21 1h4sA1 THR 228 HB -0.05 -0.01 0.08 -0.04 4.32 4.29 1h4sA1 THR 228 HG23 0.18 -0.00 -0.17 -0.04 1.22 1.18 1h4sA1 SER 229 H -0.07 0.64 0.33 -0.55 8.46 8.82 1h4sA1 SER 229 HA -0.05 0.17 1.06 -0.75 4.49 4.92 1h4sA1 SER 229 HB2 0.00 -0.02 -0.11 -0.04 3.95 3.78 1h4sA1 SER 229 HB3 0.05 -0.05 0.14 -0.04 3.93 4.03 1h4sA1 HIS 230 H -0.11 1.10 0.50 -0.55 8.41 9.36 1h4sA1 HIS 230 HA 0.10 0.20 1.32 -0.75 4.63 5.50 1h4sA1 HIS 230 HB2 -0.03 -0.09 0.01 -0.04 3.26 3.12 1h4sA1 HIS 230 HB3 0.11 0.05 0.00 -0.04 3.20 3.32 1h4sA1 HIS 230 HD2 -0.50 -0.04 -0.19 -0.04 6.97 6.20 1h4sA1 HIS 230 HE1 0.13 0.08 -0.08 -0.04 7.75 7.84 1h4sA1 TYR 231 H -0.08 0.55 0.36 -0.55 8.29 8.57 1h4sA1 TYR 231 HA -0.05 0.18 0.91 -0.75 4.56 4.84 1h4sA1 TYR 231 HB2 -0.62 0.08 0.11 -0.04 3.06 2.59 1h4sA1 TYR 231 HB3 -1.29 -0.05 0.29 -0.04 2.98 1.89 1h4sA1 TYR 231 HD2 -0.08 0.06 -0.01 -0.04 7.15 7.08 1h4sA1 TYR 231 HE2 0.12 0.03 -0.00 -0.04 6.85 6.96 1h4sA1 LEU 232 H -0.13 0.63 0.35 -0.55 8.37 8.67 1h4sA1 LEU 232 HA 0.00 0.03 0.81 -0.75 4.35 4.44 1h4sA1 LEU 232 HB2 0.07 0.11 -0.08 -0.04 1.64 1.69 1h4sA1 LEU 232 HB3 0.30 -0.05 0.06 -0.04 1.64 1.91 1h4sA1 LEU 232 HG 0.07 0.02 -0.23 -0.04 1.64 1.46 1h4sA1 LEU 232 HD13 -0.11 0.00 -0.27 -0.04 0.93 0.52 1h4sA1 LEU 232 HD23 0.26 0.01 -0.27 -0.04 0.89 0.85 1h4sA1 GLY 233 H -1.40 0.11 -0.04 -0.55 8.43 6.56 1h4sA1 GLY 233 HA2 -0.40 0.05 0.36 -0.51 4.01 3.50 1h4sA1 GLY 233 HA3 -0.25 0.03 0.49 -0.51 4.01 3.77 1h4sA1 GLU 234 H -0.06 0.16 0.26 -0.55 8.60 8.41 1h4sA1 GLU 234 HA -0.11 0.29 0.97 -0.75 4.29 4.69 1h4sA1 GLU 234 HB2 -0.16 0.02 0.09 -0.04 2.09 2.00 1h4sA1 GLU 234 HB3 -0.27 0.01 0.18 -0.04 1.99 1.87 1h4sA1 GLU 234 HG2 -0.56 0.23 -0.21 -0.04 2.34 1.76 1h4sA1 GLU 234 HG3 -0.12 -0.13 -0.06 -0.04 2.34 1.98 1h4sA1 ASN 235 H -0.05 0.47 0.09 -0.55 8.53 8.50 1h4sA1 ASN 235 HA -0.17 0.06 0.42 -0.75 4.76 4.32 1h4sA1 ASN 235 HB2 -0.02 0.09 0.19 -0.04 2.88 3.10 1h4sA1 ASN 235 HB3 -0.28 -0.04 0.07 -0.04 2.79 2.50 1h4sA1 ASN 235 HD21 0.02 -0.10 -0.21 -0.04 7.03 6.70 1h4sA1 ASN 235 HD22 0.06 0.44 0.07 -0.04 7.74 8.27 1h4sA1 PHE 236 H 0.26 0.16 -0.15 -0.55 8.34 8.06 1h4sA1 PHE 236 HA 0.11 0.17 0.64 -0.75 4.62 4.78 1h4sA1 PHE 236 HB2 0.09 -0.00 -0.02 -0.04 3.15 3.17 1h4sA1 PHE 236 HB3 0.14 0.07 -0.07 -0.04 3.06 3.16 1h4sA1 PHE 236 HD2 0.08 0.01 -0.11 -0.04 7.28 7.22 1h4sA1 PHE 236 HE2 -0.19 0.08 -0.12 -0.04 7.38 7.11 1h4sA1 PHE 236 HZ -0.50 0.08 -0.06 -0.04 7.32 6.80 1h4sA1 ALA 237 H 0.10 0.03 -0.29 -0.55 8.40 7.69 1h4sA1 ALA 237 HA 0.18 0.09 0.38 -0.75 4.34 4.24 1h4sA1 ALA 237 HB3 0.06 0.04 0.18 -0.04 1.41 1.65 1h4sA1 ARG 238 H -0.25 0.69 -0.14 -0.55 8.46 8.21 1h4sA1 ARG 238 HA -0.55 0.04 0.48 -0.75 4.34 3.56 1h4sA1 ARG 238 HB2 -0.31 0.10 0.15 -0.04 1.90 1.80 1h4sA1 ARG 238 HB3 -0.30 -0.01 0.01 -0.04 1.80 1.46 1h4sA1 ARG 238 HG2 -1.08 -0.01 0.04 -0.04 1.67 0.58 1h4sA1 ARG 238 HG3 -1.10 -0.04 0.05 -0.04 1.67 0.55 1h4sA1 ARG 238 HD2 -0.25 -0.05 -0.07 -0.04 3.22 2.80 1h4sA1 ARG 238 HD3 -0.22 0.01 0.00 -0.04 3.22 2.96 1h4sA1 ALA 239 H -0.16 0.25 -0.22 -0.55 8.40 7.72 1h4sA1 ALA 239 HA -0.28 0.08 0.48 -0.75 4.34 3.87 1h4sA1 ALA 239 HB3 -0.37 -0.02 0.07 -0.04 1.41 1.06 1h4sA1 PHE 240 H 0.11 0.45 -0.31 -0.55 8.34 8.02 1h4sA1 PHE 240 HA -0.05 0.20 0.88 -0.75 4.62 4.89 1h4sA1 PHE 240 HB2 0.04 0.06 -0.08 -0.04 3.15 3.13 1h4sA1 PHE 240 HB3 -0.03 0.03 -0.12 -0.04 3.06 2.90 1h4sA1 PHE 240 HD2 -0.04 0.06 -0.03 -0.04 7.28 7.23 1h4sA1 PHE 240 HE2 -0.32 -0.08 -0.08 -0.04 7.38 6.86 1h4sA1 PHE 240 HZ -0.02 0.07 -0.04 -0.04 7.32 7.28 1h4sA1 ASP 241 H 0.05 0.18 -0.40 -0.55 8.40 7.68 1h4sA1 ASP 241 HA 0.23 -0.03 0.32 -0.75 4.63 4.39 1h4sA1 ASP 241 HB2 0.04 -0.02 -0.21 -0.04 2.71 2.48 1h4sA1 ASP 241 HB3 0.06 0.16 0.16 -0.04 2.70 3.03 1h4sA1 ILE 242 H 0.25 0.56 0.10 -0.55 8.25 8.61 1h4sA1 ILE 242 HA 0.14 0.33 0.86 -0.75 4.18 4.75 1h4sA1 ILE 242 HB 0.19 -0.23 0.21 -0.04 1.89 2.02 1h4sA1 ILE 242 HG12 0.19 0.20 -0.24 -0.04 1.49 1.60 1h4sA1 ILE 242 HG13 0.23 -0.02 -0.29 -0.04 1.21 1.09 1h4sA1 ILE 242 HG23 0.09 0.01 -0.20 -0.04 0.93 0.78 1h4sA1 ILE 242 HD13 0.32 -0.08 -0.15 -0.04 0.88 0.93 1h4sA1 LYS 243 H 0.10 0.39 0.03 -0.55 8.42 8.39 1h4sA1 LYS 243 HA 0.10 0.20 0.96 -0.75 4.32 4.83 1h4sA1 LYS 243 HB2 -0.06 0.03 -0.15 -0.04 1.87 1.65 1h4sA1 LYS 243 HB3 -0.22 -0.05 -0.11 -0.04 1.79 1.37 1h4sA1 LYS 243 HG2 -0.31 -0.04 -0.44 -0.04 1.46 0.62 1h4sA1 LYS 243 HG3 -0.00 0.07 -0.33 -0.04 1.46 1.16 1h4sA1 LYS 243 HD2 -0.14 0.02 -0.13 -0.04 1.69 1.40 1h4sA1 LYS 243 HD3 -0.40 -0.04 -0.20 -0.04 1.68 0.99 1h4sA1 LYS 243 HE2 -0.16 -0.03 -0.12 -0.04 2.99 2.64 1h4sA1 LYS 243 HE3 -0.01 0.06 -0.09 -0.04 2.99 2.91 1h4sA1 PHE 244 H -0.20 0.51 0.28 -0.55 8.34 8.37 1h4sA1 PHE 244 HA 0.01 0.32 0.42 -0.75 4.62 4.62 1h4sA1 PHE 244 HB2 0.05 -0.15 -0.55 -0.04 3.15 2.46 1h4sA1 PHE 244 HB3 0.02 0.11 -0.59 -0.04 3.06 2.55 1h4sA1 PHE 244 HD2 0.12 0.01 -0.49 -0.04 7.28 6.87 1h4sA1 PHE 244 HE2 0.12 0.02 -0.29 -0.04 7.38 7.19 1h4sA1 PHE 244 HZ 0.10 0.07 -0.01 -0.04 7.32 7.43 1h4sA1 GLN 245 H 0.17 0.50 0.29 -0.55 8.47 8.88 1h4sA1 GLN 245 HA -0.13 0.19 0.79 -0.75 4.36 4.46 1h4sA1 GLN 245 HB2 0.01 0.03 0.04 -0.04 2.15 2.20 1h4sA1 GLN 245 HB3 0.10 -0.03 0.21 -0.04 2.02 2.25 1h4sA1 GLN 245 HG2 0.09 -0.01 -0.13 -0.04 2.40 2.31 1h4sA1 GLN 245 HG3 0.01 0.02 -0.30 -0.04 2.39 2.08 1h4sA1 GLN 245 HE21 0.00 -0.06 0.03 -0.04 6.97 6.90 1h4sA1 GLN 245 HE22 -0.01 0.46 0.05 -0.04 7.69 8.16 1h4sA1 ASP 246 H -0.10 0.68 0.19 -0.55 8.40 8.62 1h4sA1 ASP 246 HA 0.50 0.06 0.56 -0.75 4.63 5.00 1h4sA1 ASP 246 HB2 -0.09 0.18 0.10 -0.04 2.71 2.86 1h4sA1 ASP 246 HB3 -0.03 -0.16 0.07 -0.04 2.70 2.53 1h4sA1 ARG 247 H -0.36 0.17 0.16 -0.55 8.46 7.88 1h4sA1 ARG 247 HA 0.02 0.14 0.46 -0.75 4.34 4.21 1h4sA1 ARG 247 HB2 -0.35 -0.01 0.06 -0.04 1.90 1.56 1h4sA1 ARG 247 HB3 -0.25 0.06 0.17 -0.04 1.80 1.74 1h4sA1 ARG 247 HG2 -1.48 0.03 0.07 -0.04 1.67 0.24 1h4sA1 ARG 247 HG3 -1.62 -0.05 0.10 -0.04 1.67 0.05 1h4sA1 ARG 247 HD2 -0.49 -0.00 0.03 -0.04 3.22 2.72 1h4sA1 ARG 247 HD3 -0.50 0.04 0.04 -0.04 3.22 2.75 1h4sA1 ASP 248 H -0.04 -0.04 -0.65 -0.55 8.40 7.12 1h4sA1 ASP 248 HA -0.03 0.30 0.92 -0.75 4.63 5.07 1h4sA1 ASP 248 HB2 -0.03 0.06 0.17 -0.04 2.71 2.87 1h4sA1 ASP 248 HB3 -0.06 0.01 -0.04 -0.04 2.70 2.58 1h4sA1 LEU 249 H 0.03 0.39 -0.28 -0.55 8.37 7.97 1h4sA1 LEU 249 HA 0.03 0.07 0.28 -0.75 4.35 3.97 1h4sA1 LEU 249 HB2 -0.01 0.24 -0.02 -0.04 1.64 1.82 1h4sA1 LEU 249 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.68 1h4sA1 LEU 249 HG 0.01 -0.00 -0.06 -0.04 1.64 1.54 1h4sA1 LEU 249 HD13 0.03 0.00 0.00 -0.04 0.93 0.92 1h4sA1 LEU 249 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 1h4sA1 GLN 250 H -0.04 -0.05 -1.05 -0.55 8.47 6.79 1h4sA1 GLN 250 HA -0.06 0.13 0.60 -0.75 4.36 4.27 1h4sA1 GLN 250 HB2 -0.07 -0.14 0.03 -0.04 2.15 1.93 1h4sA1 GLN 250 HB3 -0.09 0.07 -0.09 -0.04 2.02 1.87 1h4sA1 GLN 250 HG2 -0.03 0.16 0.03 -0.04 2.40 2.51 1h4sA1 GLN 250 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.29 1h4sA1 GLN 250 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.90 1h4sA1 GLN 250 HE22 -0.03 0.05 -0.03 -0.04 7.69 7.64 1h4sA1 VAL 251 H -0.11 0.16 0.21 -0.55 8.24 7.96 1h4sA1 VAL 251 HA -0.26 0.24 0.95 -0.75 4.13 4.30 1h4sA1 VAL 251 HB -0.13 -0.04 0.14 -0.04 2.12 2.04 1h4sA1 VAL 251 HG13 -0.18 0.00 -0.22 -0.04 0.97 0.53 1h4sA1 VAL 251 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1h4sA1 LYS 252 H -0.63 0.67 0.37 -0.55 8.42 8.28 1h4sA1 LYS 252 HA -0.33 0.14 0.75 -0.75 4.32 4.12 1h4sA1 LYS 252 HB2 -0.07 0.10 0.07 -0.04 1.87 1.94 1h4sA1 LYS 252 HB3 -0.13 0.02 -0.01 -0.04 1.79 1.63 1h4sA1 LYS 252 HG2 -0.45 0.00 -0.29 -0.04 1.46 0.68 1h4sA1 LYS 252 HG3 -0.63 0.03 -0.08 -0.04 1.46 0.75 1h4sA1 LYS 252 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1h4sA1 LYS 252 HD3 -0.08 -0.00 -0.14 -0.04 1.68 1.42 1h4sA1 LYS 252 HE2 -0.13 0.00 -0.05 -0.04 2.99 2.78 1h4sA1 LYS 252 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1h4sA1 TYR 253 H -0.04 0.07 0.16 -0.55 8.29 7.92 1h4sA1 TYR 253 HA 0.06 0.30 0.72 -0.75 4.56 4.89 1h4sA1 TYR 253 HB2 -0.07 -0.10 0.12 -0.04 3.06 2.97 1h4sA1 TYR 253 HB3 -0.06 0.08 0.06 -0.04 2.98 3.03 1h4sA1 TYR 253 HD2 -0.00 0.08 -0.08 -0.04 7.15 7.10 1h4sA1 TYR 253 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.76 1h4sA1 VAL 254 H 0.25 0.41 0.23 -0.55 8.24 8.58 1h4sA1 VAL 254 HA 0.30 0.17 0.55 -0.75 4.13 4.39 1h4sA1 VAL 254 HB -0.10 -0.10 -0.04 -0.04 2.12 1.84 1h4sA1 VAL 254 HG13 -0.08 0.02 -0.25 -0.04 0.97 0.61 1h4sA1 VAL 254 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 1h4sA1 HIS 255 H 0.26 0.72 0.22 -0.55 8.41 9.07 1h4sA1 HIS 255 HA 0.10 0.34 0.84 -0.75 4.63 5.16 1h4sA1 HIS 255 HB2 0.21 -0.04 -0.11 -0.04 3.26 3.29 1h4sA1 HIS 255 HB3 0.29 -0.05 -0.03 -0.04 3.20 3.37 1h4sA1 HIS 255 HD2 0.20 0.16 -0.41 -0.04 6.97 6.88 1h4sA1 HIS 255 HE1 0.16 -0.01 -0.04 -0.04 7.75 7.82 1h4sA1 THR 256 H 0.08 0.44 0.20 -0.55 8.28 8.45 1h4sA1 THR 256 HA 0.14 0.28 1.13 -0.75 4.39 5.19 1h4sA1 THR 256 HB 0.30 0.19 0.19 -0.04 4.32 4.96 1h4sA1 THR 256 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.16 1h4sA1 THR 257 H 0.23 0.58 0.44 -0.55 8.28 8.99 1h4sA1 THR 257 HA 0.15 0.04 1.08 -0.75 4.39 4.91 1h4sA1 THR 257 HB 0.29 0.11 0.17 -0.04 4.32 4.86 1h4sA1 THR 257 HG23 0.31 0.00 -0.10 -0.04 1.22 1.39 1h4sA1 SER 258 H 0.13 0.58 0.41 -0.55 8.46 9.03 1h4sA1 SER 258 HA -0.69 0.44 0.99 -0.75 4.49 4.47 1h4sA1 SER 258 HB2 -0.20 -0.04 -0.22 -0.04 3.95 3.45 1h4sA1 SER 258 HB3 -0.06 -0.09 0.03 -0.04 3.93 3.77 1h4sA1 TRP 259 H -1.12 0.61 0.39 -0.55 7.97 7.31 1h4sA1 TRP 259 HA -0.26 0.16 0.82 -0.75 4.62 4.58 1h4sA1 TRP 259 HB2 -0.15 0.05 0.01 -0.04 3.23 3.10 1h4sA1 TRP 259 HB3 -0.20 -0.01 0.24 -0.04 3.23 3.22 1h4sA1 TRP 259 HD1 -0.14 -0.02 -0.49 -0.04 7.22 6.53 1h4sA1 TRP 259 HE1 -0.05 -0.02 -0.30 -0.04 10.20 9.80 1h4sA1 TRP 259 HE3 -0.39 0.04 -0.17 -0.04 7.59 7.04 1h4sA1 TRP 259 HZ2 -0.07 0.05 -0.18 -0.04 7.44 7.19 1h4sA1 TRP 259 HZ3 -1.90 0.02 -0.13 -0.04 7.13 5.09 1h4sA1 TRP 259 HH2 -1.06 0.06 -0.17 -0.04 7.19 5.97 1h4sA1 GLY 260 H 0.17 0.55 0.40 -0.55 8.43 9.00 1h4sA1 GLY 260 HA2 -0.14 0.23 0.85 -0.51 4.01 4.44 1h4sA1 GLY 260 HA3 -0.39 0.01 0.44 -0.51 4.01 3.56 1h4sA1 LEU 261 H -0.01 0.38 0.33 -0.55 8.37 8.52 1h4sA1 LEU 261 HA 0.01 0.13 0.89 -0.75 4.35 4.63 1h4sA1 LEU 261 HB2 -0.95 -0.02 -0.00 -0.04 1.64 0.63 1h4sA1 LEU 261 HB3 -0.11 -0.05 0.17 -0.04 1.64 1.60 1h4sA1 LEU 261 HG -0.02 0.20 0.20 -0.04 1.64 1.98 1h4sA1 LEU 261 HD13 -0.63 -0.02 0.01 -0.04 0.93 0.25 1h4sA1 LEU 261 HD23 0.20 -0.00 -0.22 -0.04 0.89 0.82 1h4sA1 SER 262 H 0.32 0.16 0.17 -0.55 8.46 8.56 1h4sA1 SER 262 HA 0.59 0.19 1.07 -0.75 4.49 5.58 1h4sA1 SER 262 HB2 0.21 0.09 0.21 -0.04 3.95 4.42 1h4sA1 SER 262 HB3 0.51 0.03 0.04 -0.04 3.93 4.47 1h4sA1 TRP 263 H -0.20 0.54 0.33 -0.55 7.97 8.09 1h4sA1 TRP 263 HA -0.23 0.11 0.47 -0.75 4.62 4.23 1h4sA1 TRP 263 HB2 -0.18 -0.01 0.20 -0.04 3.23 3.20 1h4sA1 TRP 263 HB3 -1.31 0.04 0.17 -0.04 3.23 2.09 1h4sA1 TRP 263 HD1 0.08 0.20 -0.18 -0.04 7.22 7.28 1h4sA1 TRP 263 HE1 -0.03 0.05 0.07 -0.04 10.20 10.25 1h4sA1 TRP 263 HE3 -0.45 0.06 0.08 -0.04 7.59 7.23 1h4sA1 TRP 263 HZ2 -0.08 0.17 0.15 -0.04 7.44 7.65 1h4sA1 TRP 263 HZ3 -0.01 0.04 0.03 -0.04 7.13 7.14 1h4sA1 TRP 263 HH2 -0.06 0.06 0.00 -0.04 7.19 7.15 1h4sA1 ARG 264 H 0.37 0.02 -0.66 -0.55 8.46 7.65 1h4sA1 ARG 264 HA 0.30 0.08 0.08 -0.75 4.34 4.06 1h4sA1 ARG 264 HB2 0.14 0.23 0.14 -0.04 1.90 2.37 1h4sA1 ARG 264 HB3 0.20 -0.10 0.05 -0.04 1.80 1.91 1h4sA1 ARG 264 HG2 0.14 -0.05 -0.34 -0.04 1.67 1.39 1h4sA1 ARG 264 HG3 0.09 -0.09 0.03 -0.04 1.67 1.66 1h4sA1 ARG 264 HD2 0.12 -0.08 0.04 -0.04 3.22 3.26 1h4sA1 ARG 264 HD3 0.10 0.14 0.04 -0.04 3.22 3.46 1h4sA1 PHE 265 H 0.47 0.55 -0.28 -0.55 8.34 8.53 1h4sA1 PHE 265 HA 0.12 0.04 0.34 -0.75 4.62 4.37 1h4sA1 PHE 265 HB2 0.25 0.10 0.13 -0.04 3.15 3.60 1h4sA1 PHE 265 HB3 0.34 -0.01 -0.02 -0.04 3.06 3.33 1h4sA1 PHE 265 HD2 0.13 0.04 -0.06 -0.04 7.28 7.34 1h4sA1 PHE 265 HE2 0.11 0.02 -0.10 -0.04 7.38 7.36 1h4sA1 PHE 265 HZ 0.13 -0.00 -0.22 -0.04 7.32 7.19 1h4sA1 ILE 266 H 0.20 0.47 -0.38 -0.55 8.25 7.99 1h4sA1 ILE 266 HA -0.06 0.09 0.41 -0.75 4.18 3.86 1h4sA1 ILE 266 HB -0.74 0.14 0.13 -0.04 1.89 1.37 1h4sA1 ILE 266 HG12 0.06 0.04 -0.02 -0.04 1.49 1.53 1h4sA1 ILE 266 HG13 0.29 -0.07 0.05 -0.04 1.21 1.44 1h4sA1 ILE 266 HG23 -0.78 -0.01 -0.09 -0.04 0.93 0.01 1h4sA1 ILE 266 HD13 -0.03 -0.02 0.04 -0.04 0.88 0.83 1h4sA1 GLY 267 H -0.05 0.28 -0.23 -0.55 8.43 7.89 1h4sA1 GLY 267 HA2 0.06 0.01 0.39 -0.51 4.01 3.97 1h4sA1 GLY 267 HA3 0.07 0.04 0.27 -0.51 4.01 3.88 1h4sA1 ALA 268 H -0.09 0.39 -0.25 -0.55 8.40 7.90 1h4sA1 ALA 268 HA -0.11 -0.01 0.27 -0.75 4.34 3.73 1h4sA1 ALA 268 HB3 -0.25 0.04 -0.01 -0.04 1.41 1.16 1h4sA1 ILE 269 H -0.22 0.37 -0.31 -0.55 8.25 7.55 1h4sA1 ILE 269 HA -0.11 0.09 0.40 -0.75 4.18 3.80 1h4sA1 ILE 269 HB -0.08 0.10 0.21 -0.04 1.89 2.08 1h4sA1 ILE 269 HG12 -0.10 0.02 0.05 -0.04 1.49 1.42 1h4sA1 ILE 269 HG13 -0.36 0.21 0.09 -0.04 1.21 1.10 1h4sA1 ILE 269 HG23 0.09 0.01 -0.04 -0.04 0.93 0.94 1h4sA1 ILE 269 HD13 0.13 -0.03 -0.04 -0.04 0.88 0.90 1h4sA1 ILE 270 H -0.04 0.50 -0.06 -0.55 8.25 8.09 1h4sA1 ILE 270 HA 0.09 0.02 0.41 -0.75 4.18 3.94 1h4sA1 ILE 270 HB 0.17 0.06 0.19 -0.04 1.89 2.27 1h4sA1 ILE 270 HG12 -0.10 -0.02 0.00 -0.04 1.49 1.33 1h4sA1 ILE 270 HG13 -0.13 0.22 0.10 -0.04 1.21 1.36 1h4sA1 ILE 270 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 1h4sA1 ILE 270 HD13 -0.26 -0.04 -0.09 -0.04 0.88 0.45 1h4sA1 MET 271 H 0.10 0.69 -0.03 -0.55 8.47 8.67 1h4sA1 MET 271 HA 0.35 0.08 0.48 -0.75 4.52 4.68 1h4sA1 MET 271 HB2 0.01 0.10 0.03 -0.04 2.15 2.24 1h4sA1 MET 271 HB3 0.28 -0.17 0.16 -0.04 2.03 2.25 1h4sA1 MET 271 HG2 0.27 -0.04 -0.03 -0.04 2.63 2.79 1h4sA1 MET 271 HG3 0.07 0.10 0.04 -0.04 2.56 2.73 1h4sA1 MET 271 HE3 -0.48 0.00 -0.16 -0.04 2.10 1.42 1h4sA1 THR 272 H -0.11 0.34 -0.53 -0.55 8.28 7.43 1h4sA1 THR 272 HA -0.29 0.06 0.97 -0.75 4.39 4.38 1h4sA1 THR 272 HB -0.59 0.10 0.16 -0.04 4.32 3.96 1h4sA1 THR 272 HG23 -0.52 -0.01 -0.00 -0.04 1.22 0.65 1h4sA1 HIS 273 H -0.12 0.30 0.18 -0.55 8.41 8.23 1h4sA1 HIS 273 HA -0.07 0.17 0.98 -0.75 4.63 4.96 1h4sA1 HIS 273 HB2 0.03 0.23 0.19 -0.04 3.26 3.67 1h4sA1 HIS 273 HB3 -0.00 -0.11 0.10 -0.04 3.20 3.14 1h4sA1 HIS 273 HD2 0.02 -0.01 0.12 -0.04 6.97 7.05 1h4sA1 HIS 273 HE1 -0.02 0.23 -0.09 -0.04 7.75 7.82 1h4sA1 GLY 274 H 0.16 0.34 0.20 -0.55 8.43 8.59 1h4sA1 GLY 274 HA2 0.27 0.04 0.46 -0.51 4.01 4.27 1h4sA1 GLY 274 HA3 0.57 -0.01 0.35 -0.51 4.01 4.41 1h4sA1 ASP 275 H 0.27 0.83 0.33 -0.55 8.40 9.28 1h4sA1 ASP 275 HA -0.19 0.16 0.80 -0.75 4.63 4.64 1h4sA1 ASP 275 HB2 -0.02 -0.21 0.21 -0.04 2.71 2.65 1h4sA1 ASP 275 HB3 -0.01 0.23 -0.05 -0.04 2.70 2.83 1h4sA1 ASP 276 H -0.03 0.18 0.18 -0.55 8.40 8.18 1h4sA1 ASP 276 HA 0.13 0.10 0.47 -0.75 4.63 4.58 1h4sA1 ASP 276 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1h4sA1 ASP 276 HB3 0.05 0.07 0.09 -0.04 2.70 2.87 1h4sA1 ARG 277 H 0.10 0.08 -0.27 -0.55 8.46 7.81 1h4sA1 ARG 277 HA 0.09 0.08 0.54 -0.75 4.34 4.30 1h4sA1 ARG 277 HB2 0.09 0.10 -0.05 -0.04 1.90 2.00 1h4sA1 ARG 277 HB3 0.10 0.01 0.04 -0.04 1.80 1.90 1h4sA1 ARG 277 HG2 0.09 -0.02 -0.02 -0.04 1.67 1.67 1h4sA1 ARG 277 HG3 0.07 -0.13 -0.08 -0.04 1.67 1.48 1h4sA1 ARG 277 HD2 0.05 -0.05 -0.03 -0.04 3.22 3.15 1h4sA1 ARG 277 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 1h4sA1 GLY 278 H 0.29 0.31 -0.50 -0.55 8.43 7.98 1h4sA1 GLY 278 HA2 0.17 -0.05 0.25 -0.51 4.01 3.87 1h4sA1 GLY 278 HA3 0.09 0.22 1.05 -0.51 4.01 4.86 1h4sA1 LEU 279 H 0.06 0.49 0.27 -0.55 8.37 8.64 1h4sA1 LEU 279 HA 0.18 -0.02 0.44 -0.75 4.35 4.19 1h4sA1 LEU 279 HB2 0.10 0.02 -0.36 -0.04 1.64 1.37 1h4sA1 LEU 279 HB3 0.09 -0.04 -0.16 -0.04 1.64 1.49 1h4sA1 LEU 279 HG -0.03 0.07 0.10 -0.04 1.64 1.74 1h4sA1 LEU 279 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 1h4sA1 LEU 279 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.67 1h4sA1 VAL 280 H 0.15 0.23 -0.10 -0.55 8.24 7.98 1h4sA1 VAL 280 HA 0.13 0.11 0.55 -0.75 4.13 4.17 1h4sA1 VAL 280 HB 0.14 -0.05 -0.04 -0.04 2.12 2.14 1h4sA1 VAL 280 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.89 1h4sA1 VAL 280 HG23 0.10 0.01 -0.24 -0.04 0.95 0.78 1h4sA1 LEU 281 H 0.12 0.52 0.13 -0.55 8.37 8.60 1h4sA1 LEU 281 HA 0.11 0.16 0.86 -0.75 4.35 4.72 1h4sA1 LEU 281 HB2 0.08 0.15 0.10 -0.04 1.64 1.92 1h4sA1 LEU 281 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.61 1h4sA1 LEU 281 HG 0.10 -0.01 -0.08 -0.04 1.64 1.62 1h4sA1 LEU 281 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1h4sA1 LEU 281 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1h4sA1 PRO 282 HA 0.14 0.09 0.44 -0.51 4.44 4.60 1h4sA1 PRO 282 HB2 0.21 0.12 -0.02 -0.04 2.28 2.55 1h4sA1 PRO 282 HB3 0.05 0.17 -0.09 -0.04 2.02 2.11 1h4sA1 PRO 282 HG2 0.14 -0.12 0.11 -0.04 2.03 2.13 1h4sA1 PRO 282 HG3 0.18 0.03 0.17 -0.04 2.03 2.37 1h4sA1 PRO 282 HD2 0.10 0.01 0.22 -0.04 3.68 3.97 1h4sA1 PRO 282 HD3 0.17 0.26 0.21 -0.04 3.65 4.25 1h4sA1 PRO 283 HA -0.01 0.09 0.44 -0.51 4.44 4.45 1h4sA1 PRO 283 HB2 0.08 0.03 0.06 -0.04 2.28 2.41 1h4sA1 PRO 283 HB3 -0.01 -0.04 0.17 -0.04 2.02 2.10 1h4sA1 PRO 283 HG2 0.34 0.15 0.21 -0.04 2.03 2.68 1h4sA1 PRO 283 HG3 -0.00 0.02 0.18 -0.04 2.03 2.19 1h4sA1 PRO 283 HD2 0.35 0.09 0.15 -0.04 3.68 4.22 1h4sA1 PRO 283 HD3 0.37 0.16 0.23 -0.04 3.65 4.36 1h4sA1 ARG 284 H 0.13 0.18 -0.19 -0.55 8.46 8.02 1h4sA1 ARG 284 HA 0.05 0.11 0.54 -0.75 4.34 4.28 1h4sA1 ARG 284 HB2 0.08 0.09 0.11 -0.04 1.90 2.14 1h4sA1 ARG 284 HB3 0.02 -0.04 0.16 -0.04 1.80 1.89 1h4sA1 ARG 284 HG2 -0.03 -0.11 -0.04 -0.04 1.67 1.46 1h4sA1 ARG 284 HG3 -0.08 0.06 0.08 -0.04 1.67 1.69 1h4sA1 ARG 284 HD2 -0.29 -0.04 0.04 -0.04 3.22 2.89 1h4sA1 ARG 284 HD3 -0.21 -0.07 0.00 -0.04 3.22 2.90 1h4sA1 LEU 285 H 0.09 0.24 -0.35 -0.55 8.37 7.81 1h4sA1 LEU 285 HA 0.06 0.10 0.71 -0.75 4.35 4.47 1h4sA1 LEU 285 HB2 0.13 0.09 -0.04 -0.04 1.64 1.78 1h4sA1 LEU 285 HB3 0.10 -0.10 0.03 -0.04 1.64 1.63 1h4sA1 LEU 285 HG 0.24 0.06 -0.52 -0.04 1.64 1.37 1h4sA1 LEU 285 HD13 0.30 -0.03 -0.26 -0.04 0.93 0.90 1h4sA1 LEU 285 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1h4sA1 ALA 286 H 0.05 0.07 -0.06 -0.55 8.40 7.91 1h4sA1 ALA 286 HA -0.00 0.05 0.39 -0.75 4.34 4.02 1h4sA1 ALA 286 HB3 0.03 0.07 -0.08 -0.04 1.41 1.39 1h4sA1 PRO 287 HA 0.02 0.09 0.45 -0.51 4.44 4.48 1h4sA1 PRO 287 HB2 0.13 -0.04 -0.02 -0.04 2.28 2.31 1h4sA1 PRO 287 HB3 0.00 -0.05 0.03 -0.04 2.02 1.97 1h4sA1 PRO 287 HG2 -0.15 0.00 0.10 -0.04 2.03 1.94 1h4sA1 PRO 287 HG3 -0.43 0.11 0.12 -0.04 2.03 1.79 1h4sA1 PRO 287 HD2 -0.15 0.09 0.23 -0.04 3.68 3.80 1h4sA1 PRO 287 HD3 -0.11 0.22 0.15 -0.04 3.65 3.86 1h4sA1 ILE 288 H 0.13 0.21 -0.23 -0.55 8.25 7.80 1h4sA1 ILE 288 HA 0.02 0.21 0.79 -0.75 4.18 4.45 1h4sA1 ILE 288 HB 0.08 -0.01 -0.02 -0.04 1.89 1.90 1h4sA1 ILE 288 HG12 -0.01 0.07 -0.22 -0.04 1.49 1.29 1h4sA1 ILE 288 HG13 0.19 -0.08 -0.36 -0.04 1.21 0.92 1h4sA1 ILE 288 HG23 -0.13 -0.05 -0.27 -0.04 0.93 0.44 1h4sA1 ILE 288 HD13 -0.15 -0.02 -0.10 -0.04 0.88 0.57 1h4sA1 GLN 289 H -0.01 0.77 0.27 -0.55 8.47 8.96 1h4sA1 GLN 289 HA -0.02 0.17 0.82 -0.75 4.36 4.58 1h4sA1 GLN 289 HB2 -0.03 -0.06 0.05 -0.04 2.15 2.08 1h4sA1 GLN 289 HB3 -0.02 -0.09 0.07 -0.04 2.02 1.95 1h4sA1 GLN 289 HG2 -0.01 0.15 0.07 -0.04 2.40 2.57 1h4sA1 GLN 289 HG3 -0.00 0.05 -0.05 -0.04 2.39 2.36 1h4sA1 GLN 289 HE21 -0.01 -0.09 -0.05 -0.04 6.97 6.78 1h4sA1 GLN 289 HE22 0.00 0.27 0.03 -0.04 7.69 7.96 1h4sA1 VAL 290 H -0.04 0.41 0.21 -0.55 8.24 8.26 1h4sA1 VAL 290 HA -0.01 0.31 0.81 -0.75 4.13 4.48 1h4sA1 VAL 290 HB -0.07 -0.07 -0.10 -0.04 2.12 1.84 1h4sA1 VAL 290 HG13 -0.07 -0.03 -0.32 -0.04 0.97 0.51 1h4sA1 VAL 290 HG23 -0.08 -0.00 -0.35 -0.04 0.95 0.47 1h4sA1 VAL 291 H -0.11 0.55 0.22 -0.55 8.24 8.35 1h4sA1 VAL 291 HA -0.30 0.31 1.03 -0.75 4.13 4.41 1h4sA1 VAL 291 HB -0.60 0.05 -0.08 -0.04 2.12 1.46 1h4sA1 VAL 291 HG13 -0.19 0.06 0.07 -0.04 0.97 0.86 1h4sA1 VAL 291 HG23 -1.23 -0.01 -0.12 -0.04 0.95 -0.44 1h4sA1 ILE 292 H -0.22 0.56 0.26 -0.55 8.25 8.30 1h4sA1 ILE 292 HA -0.08 0.17 0.99 -0.75 4.18 4.51 1h4sA1 ILE 292 HB -0.11 -0.09 0.14 -0.04 1.89 1.79 1h4sA1 ILE 292 HG12 -0.07 0.02 -0.17 -0.04 1.49 1.22 1h4sA1 ILE 292 HG13 -0.10 -0.02 -0.23 -0.04 1.21 0.82 1h4sA1 ILE 292 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.69 1h4sA1 ILE 292 HD13 -0.06 0.01 -0.19 -0.04 0.88 0.60 1h4sA1 VAL 293 H -0.00 0.65 0.29 -0.55 8.24 8.63 1h4sA1 VAL 293 HA 0.01 0.24 0.98 -0.75 4.13 4.61 1h4sA1 VAL 293 HB 0.27 -0.07 0.14 -0.04 2.12 2.42 1h4sA1 VAL 293 HG13 0.11 0.01 -0.12 -0.04 0.97 0.94 1h4sA1 VAL 293 HG23 0.22 0.02 -0.17 -0.04 0.95 0.98 1h4sA1 PRO 294 HA -0.05 0.19 0.81 -0.51 4.44 4.88 1h4sA1 PRO 294 HB2 -0.09 -0.05 -0.12 -0.04 2.28 1.98 1h4sA1 PRO 294 HB3 -0.02 -0.04 -0.05 -0.04 2.02 1.86 1h4sA1 PRO 294 HG2 -0.21 0.07 0.13 -0.04 2.03 1.99 1h4sA1 PRO 294 HG3 -0.02 -0.05 -0.03 -0.04 2.03 1.88 1h4sA1 PRO 294 HD2 -0.04 0.40 0.31 -0.04 3.68 4.31 1h4sA1 PRO 294 HD3 -0.05 0.09 -0.05 -0.04 3.65 3.60 1h4sA1 ILE 295 H -0.07 0.83 0.42 -0.55 8.25 8.88 1h4sA1 ILE 295 HA -0.27 0.17 0.87 -0.75 4.18 4.20 1h4sA1 ILE 295 HB -0.00 -0.09 0.08 -0.04 1.89 1.83 1h4sA1 ILE 295 HG12 -0.07 0.01 -0.07 -0.04 1.49 1.32 1h4sA1 ILE 295 HG13 0.01 0.10 -0.30 -0.04 1.21 0.97 1h4sA1 ILE 295 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1h4sA1 ILE 295 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 1h4sA1 TYR 296 H -0.08 0.29 0.19 -0.55 8.29 8.13 1h4sA1 TYR 296 HA 0.01 0.03 0.41 -0.75 4.56 4.26 1h4sA1 TYR 296 HB2 0.01 -0.26 0.01 -0.04 3.06 2.78 1h4sA1 TYR 296 HB3 0.01 0.21 -0.18 -0.04 2.98 2.98 1h4sA1 TYR 296 HD2 0.01 -0.04 -0.34 -0.04 7.15 6.73 1h4sA1 TYR 296 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1h4sA1 LYS 297 H 0.13 0.26 0.19 -0.55 8.42 8.45 1h4sA1 LYS 297 HA 0.07 0.21 0.61 -0.75 4.32 4.46 1h4sA1 LYS 297 HB2 0.04 -0.05 0.01 -0.04 1.87 1.83 1h4sA1 LYS 297 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 1h4sA1 LYS 297 HG2 0.06 0.10 0.16 -0.04 1.46 1.74 1h4sA1 LYS 297 HG3 0.08 0.03 -0.38 -0.04 1.46 1.15 1h4sA1 LYS 297 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1h4sA1 LYS 297 HD3 0.02 -0.00 0.02 -0.04 1.68 1.69 1h4sA1 LYS 297 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 1h4sA1 LYS 297 HE3 0.04 0.00 -0.01 -0.04 2.99 2.97 1h4sA1 ASP 298 H -0.04 0.27 0.17 -0.55 8.40 8.24 1h4sA1 ASP 298 HA -0.16 0.08 0.40 -0.75 4.63 4.20 1h4sA1 ASP 298 HB2 -0.04 0.00 0.12 -0.04 2.71 2.75 1h4sA1 ASP 298 HB3 -0.06 0.08 0.08 -0.04 2.70 2.76 1h4sA1 GLU 299 H -0.03 0.11 -0.20 -0.55 8.60 7.93 1h4sA1 GLU 299 HA -0.03 0.15 0.50 -0.75 4.29 4.16 1h4sA1 GLU 299 HB2 -0.01 0.06 0.17 -0.04 2.09 2.27 1h4sA1 GLU 299 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 1h4sA1 GLU 299 HG2 -0.00 -0.10 -0.05 -0.04 2.34 2.15 1h4sA1 GLU 299 HG3 0.00 0.03 -0.24 -0.04 2.34 2.09 1h4sA1 SER 300 H -0.04 0.58 -0.24 -0.55 8.46 8.21 1h4sA1 SER 300 HA 0.00 0.18 0.91 -0.75 4.49 4.83 1h4sA1 SER 300 HB2 0.05 -0.02 0.17 -0.04 3.95 4.11 1h4sA1 SER 300 HB3 0.03 0.07 -0.03 -0.04 3.93 3.95 1h4sA1 ARG 301 H -0.14 0.30 0.09 -0.55 8.46 8.16 1h4sA1 ARG 301 HA -0.29 0.03 0.30 -0.75 4.34 3.61 1h4sA1 ARG 301 HB2 -0.64 -0.07 -0.11 -0.04 1.90 1.04 1h4sA1 ARG 301 HB3 -0.27 0.13 0.07 -0.04 1.80 1.70 1h4sA1 ARG 301 HG2 -0.26 0.02 -0.08 -0.04 1.67 1.30 1h4sA1 ARG 301 HG3 -1.09 0.02 0.02 -0.04 1.67 0.58 1h4sA1 ARG 301 HD2 -0.47 -0.02 -0.04 -0.04 3.22 2.66 1h4sA1 ARG 301 HD3 -0.23 0.01 -0.02 -0.04 3.22 2.94 1h4sA1 GLU 302 H -0.05 0.06 -0.60 -0.55 8.60 7.46 1h4sA1 GLU 302 HA -0.03 0.14 0.50 -0.75 4.29 4.15 1h4sA1 GLU 302 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 1h4sA1 GLU 302 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 1h4sA1 GLU 302 HG2 -0.05 -0.02 -0.02 -0.04 2.34 2.20 1h4sA1 GLU 302 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.31 1h4sA1 ARG 303 H 0.01 0.14 0.02 -0.55 8.46 8.07 1h4sA1 ARG 303 HA 0.01 0.10 0.47 -0.75 4.34 4.17 1h4sA1 ARG 303 HB2 0.02 0.02 0.06 -0.04 1.90 1.96 1h4sA1 ARG 303 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 1h4sA1 ARG 303 HG2 0.02 -0.03 0.23 -0.04 1.67 1.84 1h4sA1 ARG 303 HG3 0.03 0.04 0.07 -0.04 1.67 1.77 1h4sA1 ARG 303 HD2 0.02 0.02 0.08 -0.04 3.22 3.30 1h4sA1 ARG 303 HD3 0.01 0.00 0.07 -0.04 3.22 3.27 1h4sA1 VAL 304 H 0.07 0.50 -0.07 -0.55 8.24 8.18 1h4sA1 VAL 304 HA 0.06 0.09 0.35 -0.75 4.13 3.88 1h4sA1 VAL 304 HB 0.29 -0.06 -0.03 -0.04 2.12 2.28 1h4sA1 VAL 304 HG13 0.07 0.05 -0.22 -0.04 0.97 0.84 1h4sA1 VAL 304 HG23 0.12 0.07 -0.10 -0.04 0.95 1.01 1h4sA1 LEU 305 H 0.13 0.33 -0.22 -0.55 8.37 8.06 1h4sA1 LEU 305 HA 0.08 0.02 0.34 -0.75 4.35 4.04 1h4sA1 LEU 305 HB2 0.06 0.23 0.15 -0.04 1.64 2.03 1h4sA1 LEU 305 HB3 0.06 -0.04 0.00 -0.04 1.64 1.62 1h4sA1 LEU 305 HG 0.33 -0.02 0.06 -0.04 1.64 1.97 1h4sA1 LEU 305 HD13 0.07 -0.00 0.01 -0.04 0.93 0.97 1h4sA1 LEU 305 HD23 0.17 0.00 -0.00 -0.04 0.89 1.02 1h4sA1 GLU 306 H 0.03 0.29 -0.51 -0.55 8.60 7.87 1h4sA1 GLU 306 HA 0.01 0.02 0.44 -0.75 4.29 4.01 1h4sA1 GLU 306 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1h4sA1 GLU 306 HB3 0.01 0.09 0.22 -0.04 1.99 2.26 1h4sA1 GLU 306 HG2 0.01 0.00 -0.21 -0.04 2.34 2.09 1h4sA1 GLU 306 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 1h4sA1 ALA 307 H 0.02 0.69 -0.01 -0.55 8.40 8.56 1h4sA1 ALA 307 HA 0.00 0.00 0.40 -0.75 4.34 3.99 1h4sA1 ALA 307 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1h4sA1 ALA 308 H 0.02 0.69 -0.15 -0.55 8.40 8.41 1h4sA1 ALA 308 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 1h4sA1 ALA 308 HB3 -0.00 0.01 0.00 -0.04 1.41 1.39 1h4sA1 GLN 309 H 0.01 0.69 -0.11 -0.55 8.47 8.51 1h4sA1 GLN 309 HA -0.01 -0.02 0.41 -0.75 4.36 3.98 1h4sA1 GLN 309 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 1h4sA1 GLN 309 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.97 1h4sA1 GLN 309 HG2 0.01 -0.08 0.09 -0.04 2.40 2.37 1h4sA1 GLN 309 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1h4sA1 GLN 309 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 1h4sA1 GLN 309 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1h4sA1 GLY 310 H -0.00 0.47 -0.39 -0.55 8.43 7.96 1h4sA1 GLY 310 HA2 -0.01 -0.00 0.40 -0.51 4.01 3.89 1h4sA1 GLY 310 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 1h4sA1 LEU 311 H -0.02 0.61 -0.02 -0.55 8.37 8.40 1h4sA1 LEU 311 HA -0.02 0.02 0.40 -0.75 4.35 3.99 1h4sA1 LEU 311 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 1h4sA1 LEU 311 HB3 -0.03 0.09 0.10 -0.04 1.64 1.76 1h4sA1 LEU 311 HG -0.04 -0.03 -0.21 -0.04 1.64 1.32 1h4sA1 LEU 311 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1h4sA1 LEU 311 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 1h4sA1 ARG 312 H -0.03 0.59 -0.26 -0.55 8.46 8.20 1h4sA1 ARG 312 HA -0.04 -0.03 0.27 -0.75 4.34 3.78 1h4sA1 ARG 312 HB2 -0.04 0.07 0.10 -0.04 1.90 1.98 1h4sA1 ARG 312 HB3 -0.02 0.15 0.11 -0.04 1.80 1.99 1h4sA1 ARG 312 HG2 -0.02 0.03 -0.12 -0.04 1.67 1.52 1h4sA1 ARG 312 HG3 -0.05 -0.08 -0.07 -0.04 1.67 1.43 1h4sA1 ARG 312 HD2 -0.04 -0.10 0.00 -0.04 3.22 3.04 1h4sA1 ARG 312 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.12 1h4sA1 GLN 313 H -0.02 0.48 -0.19 -0.55 8.47 8.19 1h4sA1 GLN 313 HA -0.01 0.02 0.46 -0.75 4.36 4.06 1h4sA1 GLN 313 HB2 -0.01 0.15 0.18 -0.04 2.15 2.43 1h4sA1 GLN 313 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.94 1h4sA1 GLN 313 HG2 -0.01 0.18 0.10 -0.04 2.40 2.63 1h4sA1 GLN 313 HG3 -0.01 -0.05 0.03 -0.04 2.39 2.32 1h4sA1 GLN 313 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1h4sA1 GLN 313 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 1h4sA1 ALA 314 H -0.02 0.54 -0.06 -0.55 8.40 8.31 1h4sA1 ALA 314 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 1h4sA1 ALA 314 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 1h4sA1 LEU 315 H -0.03 0.62 -0.22 -0.55 8.37 8.20 1h4sA1 LEU 315 HA -0.04 0.05 0.51 -0.75 4.35 4.12 1h4sA1 LEU 315 HB2 -0.04 0.11 0.04 -0.04 1.64 1.70 1h4sA1 LEU 315 HB3 -0.05 -0.04 -0.10 -0.04 1.64 1.41 1h4sA1 LEU 315 HG -0.05 0.08 -0.06 -0.04 1.64 1.57 1h4sA1 LEU 315 HD13 -0.07 -0.03 -0.19 -0.04 0.93 0.60 1h4sA1 LEU 315 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1h4sA1 LEU 316 H -0.02 0.49 -0.05 -0.55 8.37 8.24 1h4sA1 LEU 316 HA -0.02 0.21 0.56 -0.75 4.35 4.35 1h4sA1 LEU 316 HB2 -0.01 0.07 0.18 -0.04 1.64 1.83 1h4sA1 LEU 316 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 1h4sA1 LEU 316 HG -0.02 0.20 0.11 -0.04 1.64 1.89 1h4sA1 LEU 316 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 1h4sA1 LEU 316 HD23 -0.01 0.05 0.10 -0.04 0.89 0.99 1h4sA1 ALA 317 H -0.02 0.47 -0.29 -0.55 8.40 8.01 1h4sA1 ALA 317 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 1h4sA1 ALA 317 HB3 -0.02 0.08 0.11 -0.04 1.41 1.54 1h4sA1 GLN 318 H -0.03 0.23 -0.41 -0.55 8.47 7.72 1h4sA1 GLN 318 HA -0.02 0.05 0.54 -0.75 4.36 4.17 1h4sA1 GLN 318 HB2 -0.04 0.09 0.13 -0.04 2.15 2.29 1h4sA1 GLN 318 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.05 1h4sA1 GLN 318 HG2 -0.03 0.17 0.09 -0.04 2.40 2.58 1h4sA1 GLN 318 HG3 -0.04 0.10 0.06 -0.04 2.39 2.47 1h4sA1 GLN 318 HE21 -0.02 -0.06 -0.09 -0.04 6.97 6.76 1h4sA1 GLN 318 HE22 -0.02 0.04 -0.10 -0.04 7.69 7.57 1h4sA1 GLY 319 H -0.02 0.34 -0.68 -0.55 8.43 7.52 1h4sA1 GLY 319 HA2 -0.02 0.06 0.29 -0.51 4.01 3.84 1h4sA1 GLY 319 HA3 -0.02 0.04 0.52 -0.51 4.01 4.04 1h4sA1 LEU 320 H -0.03 0.37 -0.01 -0.55 8.37 8.15 1h4sA1 LEU 320 HA -0.03 0.13 0.58 -0.75 4.35 4.27 1h4sA1 LEU 320 HB2 -0.05 0.07 -0.03 -0.04 1.64 1.60 1h4sA1 LEU 320 HB3 -0.05 -0.07 -0.17 -0.04 1.64 1.32 1h4sA1 LEU 320 HG -0.05 0.06 -0.18 -0.04 1.64 1.44 1h4sA1 LEU 320 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.74 1h4sA1 LEU 320 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 1h4sA1 ARG 321 H -0.02 0.19 0.09 -0.55 8.46 8.17 1h4sA1 ARG 321 HA -0.01 0.12 0.71 -0.75 4.34 4.41 1h4sA1 ARG 321 HB2 -0.00 -0.07 0.17 -0.04 1.90 1.96 1h4sA1 ARG 321 HB3 0.01 0.24 0.15 -0.04 1.80 2.16 1h4sA1 ARG 321 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1h4sA1 ARG 321 HG3 -0.00 0.01 0.02 -0.04 1.67 1.65 1h4sA1 ARG 321 HD2 0.01 0.07 0.07 -0.04 3.22 3.33 1h4sA1 ARG 321 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.08 1h4sA1 VAL 322 H -0.01 0.28 0.15 -0.55 8.24 8.10 1h4sA1 VAL 322 HA -0.05 0.25 0.91 -0.75 4.13 4.49 1h4sA1 VAL 322 HB -0.05 -0.03 -0.16 -0.04 2.12 1.84 1h4sA1 VAL 322 HG13 -0.03 0.07 -0.03 -0.04 0.97 0.94 1h4sA1 VAL 322 HG23 -0.07 -0.03 -0.20 -0.04 0.95 0.61 1h4sA1 HIS 323 H -0.09 0.39 0.22 -0.55 8.41 8.39 1h4sA1 HIS 323 HA -0.09 0.08 0.68 -0.75 4.63 4.55 1h4sA1 HIS 323 HB2 -0.13 0.13 -0.07 -0.04 3.26 3.15 1h4sA1 HIS 323 HB3 -0.35 0.03 0.06 -0.04 3.20 2.89 1h4sA1 HIS 323 HD2 -1.11 -0.01 -0.17 -0.04 6.97 5.63 1h4sA1 HIS 323 HE1 0.08 -0.06 0.01 -0.04 7.75 7.73 1h4sA1 LEU 324 H -0.29 0.18 0.14 -0.55 8.37 7.85 1h4sA1 LEU 324 HA -0.27 0.14 0.88 -0.75 4.35 4.35 1h4sA1 LEU 324 HB2 -0.11 0.01 0.02 -0.04 1.64 1.52 1h4sA1 LEU 324 HB3 -0.13 -0.02 0.15 -0.04 1.64 1.60 1h4sA1 LEU 324 HG -0.08 -0.10 -0.35 -0.04 1.64 1.07 1h4sA1 LEU 324 HD13 -0.08 0.07 -0.05 -0.04 0.93 0.83 1h4sA1 LEU 324 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.69 1h4sA1 ASP 325 H -0.21 0.72 0.26 -0.55 8.40 8.63 1h4sA1 ASP 325 HA -0.07 0.09 0.88 -0.75 4.63 4.78 1h4sA1 ASP 325 HB2 0.01 0.03 -0.02 -0.04 2.71 2.70 1h4sA1 ASP 325 HB3 0.11 0.03 0.21 -0.04 2.70 3.00 1h4sA1 ASP 326 H 0.00 0.24 0.02 -0.55 8.40 8.12 1h4sA1 ASP 326 HA 0.04 0.11 0.42 -0.75 4.63 4.45 1h4sA1 ASP 326 HB2 0.06 -0.03 0.12 -0.04 2.71 2.82 1h4sA1 ASP 326 HB3 0.07 -0.04 -0.07 -0.04 2.70 2.62 1h4sA1 ARG 327 H 0.12 0.06 -0.02 -0.55 8.46 8.06 1h4sA1 ARG 327 HA 0.11 -0.09 0.37 -0.75 4.34 3.97 1h4sA1 ARG 327 HB2 0.22 0.10 -0.04 -0.04 1.90 2.13 1h4sA1 ARG 327 HB3 0.25 -0.05 -0.01 -0.04 1.80 1.95 1h4sA1 ARG 327 HG2 0.16 -0.01 0.07 -0.04 1.67 1.84 1h4sA1 ARG 327 HG3 0.20 -0.02 0.05 -0.04 1.67 1.87 1h4sA1 ARG 327 HD2 0.31 -0.01 -0.03 -0.04 3.22 3.44 1h4sA1 ARG 327 HD3 0.20 0.04 -0.00 -0.04 3.22 3.41 1h4sA1 ASP 328 H 0.08 0.05 0.08 -0.55 8.40 8.06 1h4sA1 ASP 328 HA 0.16 0.22 0.57 -0.75 4.63 4.83 1h4sA1 ASP 328 HB2 0.09 -0.01 0.09 -0.04 2.71 2.84 1h4sA1 ASP 328 HB3 0.04 -0.02 0.01 -0.04 2.70 2.69 1h4sA1 GLN 329 H -0.01 -0.01 -0.27 -0.55 8.47 7.63 1h4sA1 GLN 329 HA -0.11 0.16 0.59 -0.75 4.36 4.25 1h4sA1 GLN 329 HB2 -0.42 0.04 -0.01 -0.04 2.15 1.72 1h4sA1 GLN 329 HB3 -0.21 0.02 0.12 -0.04 2.02 1.91 1h4sA1 GLN 329 HG2 -0.08 0.05 0.01 -0.04 2.40 2.34 1h4sA1 GLN 329 HG3 -0.05 -0.04 -0.05 -0.04 2.39 2.21 1h4sA1 GLN 329 HE21 0.10 -0.00 -0.01 -0.04 6.97 7.02 1h4sA1 GLN 329 HE22 -0.09 0.07 -0.05 -0.04 7.69 7.58 1h4sA1 HIS 330 H 0.05 0.39 -0.42 -0.55 8.41 7.87 1h4sA1 HIS 330 HA -0.12 0.13 0.90 -0.75 4.63 4.79 1h4sA1 HIS 330 HB2 0.10 0.05 -0.06 -0.04 3.26 3.32 1h4sA1 HIS 330 HB3 0.16 0.00 -0.05 -0.04 3.20 3.27 1h4sA1 HIS 330 HD2 0.07 -0.07 -0.15 -0.04 6.97 6.78 1h4sA1 HIS 330 HE1 -0.43 0.00 -0.02 -0.04 7.75 7.26 1h4sA1 THR 331 H 0.06 0.11 0.13 -0.55 8.28 8.04 1h4sA1 THR 331 HA 0.00 0.18 0.50 -0.75 4.39 4.32 1h4sA1 THR 331 HB 0.01 0.08 0.13 -0.04 4.32 4.50 1h4sA1 THR 331 HG23 0.08 -0.06 0.07 -0.04 1.22 1.27 1h4sA1 PRO 332 HA -0.25 0.17 0.45 -0.51 4.44 4.30 1h4sA1 PRO 332 HB2 -0.39 -0.03 0.09 -0.04 2.28 1.91 1h4sA1 PRO 332 HB3 -0.40 0.09 0.04 -0.04 2.02 1.70 1h4sA1 PRO 332 HG2 -0.12 -0.02 0.14 -0.04 2.03 1.99 1h4sA1 PRO 332 HG3 -0.16 0.21 0.14 -0.04 2.03 2.18 1h4sA1 PRO 332 HD2 -0.09 0.05 0.26 -0.04 3.68 3.86 1h4sA1 PRO 332 HD3 -0.06 0.22 0.29 -0.04 3.65 4.06 1h4sA1 GLY 333 H -0.23 0.14 -0.12 -0.55 8.43 7.67 1h4sA1 GLY 333 HA2 -0.38 0.10 0.35 -0.51 4.01 3.56 1h4sA1 GLY 333 HA3 -0.09 0.07 0.24 -0.51 4.01 3.73 1h4sA1 TYR 334 H 0.06 0.16 -0.54 -0.55 8.29 7.43 1h4sA1 TYR 334 HA 0.04 0.11 0.50 -0.75 4.56 4.46 1h4sA1 TYR 334 HB2 0.01 -0.06 0.08 -0.04 3.06 3.05 1h4sA1 TYR 334 HB3 -0.02 0.18 0.11 -0.04 2.98 3.21 1h4sA1 TYR 334 HD2 -0.16 0.02 -0.08 -0.04 7.15 6.88 1h4sA1 TYR 334 HE2 -0.58 0.01 -0.05 -0.04 6.85 6.20 1h4sA1 LYS 335 H 0.02 0.40 -0.09 -0.55 8.42 8.19 1h4sA1 LYS 335 HA -0.24 0.02 0.39 -0.75 4.32 3.74 1h4sA1 LYS 335 HB2 0.06 0.11 0.14 -0.04 1.87 2.13 1h4sA1 LYS 335 HB3 0.37 -0.02 -0.02 -0.04 1.79 2.08 1h4sA1 LYS 335 HG2 0.21 -0.06 -0.04 -0.04 1.46 1.52 1h4sA1 LYS 335 HG3 0.18 0.08 -0.09 -0.04 1.46 1.59 1h4sA1 LYS 335 HD2 0.03 -0.06 -0.08 -0.04 1.69 1.55 1h4sA1 LYS 335 HD3 0.18 -0.03 -0.01 -0.04 1.68 1.78 1h4sA1 LYS 335 HE2 0.20 -0.21 -0.14 -0.04 2.99 2.80 1h4sA1 LYS 335 HE3 0.13 0.14 -0.06 -0.04 2.99 3.16 1h4sA1 PHE 336 H -0.08 0.58 -0.13 -0.55 8.34 8.16 1h4sA1 PHE 336 HA 0.07 0.03 0.30 -0.75 4.62 4.27 1h4sA1 PHE 336 HB2 -0.22 0.05 0.08 -0.04 3.15 3.02 1h4sA1 PHE 336 HB3 -0.16 0.02 -0.07 -0.04 3.06 2.82 1h4sA1 PHE 336 HD2 -0.00 -0.02 -0.10 -0.04 7.28 7.12 1h4sA1 PHE 336 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.24 1h4sA1 PHE 336 HZ -0.00 -0.05 -0.09 -0.04 7.32 7.14 1h4sA1 HIS 337 H -0.05 0.33 -0.29 -0.55 8.41 7.85 1h4sA1 HIS 337 HA 0.01 0.06 0.40 -0.75 4.63 4.34 1h4sA1 HIS 337 HB2 -0.15 0.10 0.15 -0.04 3.26 3.33 1h4sA1 HIS 337 HB3 -0.10 -0.00 0.03 -0.04 3.20 3.09 1h4sA1 HIS 337 HD2 0.02 0.04 0.05 -0.04 6.97 7.04 1h4sA1 HIS 337 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.72 1h4sA1 GLU 338 H -0.34 0.39 -0.21 -0.55 8.60 7.90 1h4sA1 GLU 338 HA -0.40 0.05 0.41 -0.75 4.29 3.59 1h4sA1 GLU 338 HB2 -0.85 -0.03 0.09 -0.04 2.09 1.25 1h4sA1 GLU 338 HB3 -0.85 0.06 0.19 -0.04 1.99 1.35 1h4sA1 GLU 338 HG2 -2.25 0.00 -0.21 -0.04 2.34 -0.16 1h4sA1 GLU 338 HG3 -0.91 0.01 -0.07 -0.04 2.34 1.33 1h4sA1 TRP 339 H -0.15 0.58 -0.11 -0.55 7.97 7.74 1h4sA1 TRP 339 HA -0.04 0.04 0.52 -0.75 4.62 4.38 1h4sA1 TRP 339 HB2 0.02 0.09 0.00 -0.04 3.23 3.29 1h4sA1 TRP 339 HB3 0.01 -0.01 0.02 -0.04 3.23 3.21 1h4sA1 TRP 339 HD1 0.07 0.04 -0.14 -0.04 7.22 7.14 1h4sA1 TRP 339 HE1 0.05 -0.07 -0.05 -0.04 10.20 10.08 1h4sA1 TRP 339 HE3 -0.07 0.02 -0.06 -0.04 7.59 7.45 1h4sA1 TRP 339 HZ2 0.20 -0.07 -0.08 -0.04 7.44 7.45 1h4sA1 TRP 339 HZ3 -0.29 0.04 -0.07 -0.04 7.13 6.77 1h4sA1 TRP 339 HH2 -0.20 -0.02 -0.07 -0.04 7.19 6.86 1h4sA1 GLU 340 H 0.08 0.34 -0.33 -0.55 8.60 8.14 1h4sA1 GLU 340 HA 0.10 0.11 0.56 -0.75 4.29 4.31 1h4sA1 GLU 340 HB2 0.09 0.06 0.09 -0.04 2.09 2.29 1h4sA1 GLU 340 HB3 0.08 -0.01 0.02 -0.04 1.99 2.03 1h4sA1 GLU 340 HG2 0.04 -0.04 -0.08 -0.04 2.34 2.22 1h4sA1 GLU 340 HG3 0.05 0.39 -0.04 -0.04 2.34 2.69 1h4sA1 LEU 341 H -0.01 0.33 -0.18 -0.55 8.37 7.96 1h4sA1 LEU 341 HA 0.03 0.25 0.64 -0.75 4.35 4.51 1h4sA1 LEU 341 HB2 -0.06 0.03 0.16 -0.04 1.64 1.73 1h4sA1 LEU 341 HB3 -0.14 0.16 0.21 -0.04 1.64 1.83 1h4sA1 LEU 341 HG -0.08 -0.05 -0.18 -0.04 1.64 1.29 1h4sA1 LEU 341 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.87 1h4sA1 LEU 341 HD23 -0.14 -0.04 -0.18 -0.04 0.89 0.49 1h4sA1 LYS 342 H 0.00 0.33 -0.12 -0.55 8.42 8.08 1h4sA1 LYS 342 HA 0.12 0.07 0.54 -0.75 4.32 4.29 1h4sA1 LYS 342 HB2 0.17 -0.03 0.05 -0.04 1.87 2.02 1h4sA1 LYS 342 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.80 1h4sA1 LYS 342 HG2 -0.21 0.04 0.07 -0.04 1.46 1.32 1h4sA1 LYS 342 HG3 -0.26 0.18 0.10 -0.04 1.46 1.43 1h4sA1 LYS 342 HD2 -0.68 -0.05 -0.03 -0.04 1.69 0.88 1h4sA1 LYS 342 HD3 -0.65 -0.07 -0.07 -0.04 1.68 0.86 1h4sA1 LYS 342 HE2 -0.48 -0.11 -0.02 -0.04 2.99 2.34 1h4sA1 LYS 342 HE3 -1.26 -0.01 0.02 -0.04 2.99 1.70 1h4sA1 GLY 343 H 0.13 0.26 -0.94 -0.55 8.43 7.33 1h4sA1 GLY 343 HA2 0.13 0.35 -0.01 -0.51 4.01 3.96 1h4sA1 GLY 343 HA3 0.14 -0.15 -0.03 -0.51 4.01 3.47 1h4sA1 VAL 344 H 0.21 0.32 -0.14 -0.55 8.24 8.07 1h4sA1 VAL 344 HA 0.08 0.23 0.46 -0.75 4.13 4.14 1h4sA1 VAL 344 HB 0.12 -0.02 -0.01 -0.04 2.12 2.17 1h4sA1 VAL 344 HG13 -0.05 -0.03 -0.42 -0.04 0.97 0.44 1h4sA1 VAL 344 HG23 0.18 -0.01 -0.11 -0.04 0.95 0.97 1h4sA1 PRO 345 HA -0.40 -0.02 0.46 -0.51 4.44 3.97 1h4sA1 PRO 345 HB2 -0.32 0.05 0.20 -0.04 2.28 2.17 1h4sA1 PRO 345 HB3 -1.87 -0.08 0.15 -0.04 2.02 0.19 1h4sA1 PRO 345 HG2 -0.20 -0.07 0.16 -0.04 2.03 1.88 1h4sA1 PRO 345 HG3 -0.23 0.31 0.17 -0.04 2.03 2.24 1h4sA1 PRO 345 HD2 -0.06 0.08 0.40 -0.04 3.68 4.06 1h4sA1 PRO 345 HD3 -0.01 0.24 0.38 -0.04 3.65 4.23 1h4sA1 PHE 346 H -0.00 0.47 -0.03 -0.55 8.34 8.23 1h4sA1 PHE 346 HA -0.08 0.29 1.17 -0.75 4.62 5.24 1h4sA1 PHE 346 HB2 -0.13 0.11 0.04 -0.04 3.15 3.13 1h4sA1 PHE 346 HB3 -0.09 -0.09 -0.10 -0.04 3.06 2.74 1h4sA1 PHE 346 HD2 -0.17 0.04 -0.21 -0.04 7.28 6.90 1h4sA1 PHE 346 HE2 -0.08 -0.02 -0.20 -0.04 7.38 7.04 1h4sA1 PHE 346 HZ 0.12 0.03 -0.18 -0.04 7.32 7.25 1h4sA1 ARG 347 H 0.11 0.50 0.31 -0.55 8.46 8.83 1h4sA1 ARG 347 HA -0.05 0.24 0.99 -0.75 4.34 4.77 1h4sA1 ARG 347 HB2 -0.05 0.09 -0.13 -0.04 1.90 1.77 1h4sA1 ARG 347 HB3 -0.10 -0.02 0.13 -0.04 1.80 1.76 1h4sA1 ARG 347 HG2 -0.10 -0.07 -0.31 -0.04 1.67 1.14 1h4sA1 ARG 347 HG3 -0.03 0.04 -0.02 -0.04 1.67 1.62 1h4sA1 ARG 347 HD2 -0.39 -0.07 -0.11 -0.04 3.22 2.60 1h4sA1 ARG 347 HD3 -0.16 0.08 -0.10 -0.04 3.22 3.00 1h4sA1 VAL 348 H -0.05 0.68 0.37 -0.55 8.24 8.70 1h4sA1 VAL 348 HA -0.02 0.29 1.10 -0.75 4.13 4.75 1h4sA1 VAL 348 HB -0.04 -0.08 0.09 -0.04 2.12 2.04 1h4sA1 VAL 348 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 1h4sA1 VAL 348 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 1h4sA1 GLU 349 H -0.01 0.79 0.34 -0.55 8.60 9.17 1h4sA1 GLU 349 HA 0.06 0.30 1.02 -0.75 4.29 4.91 1h4sA1 GLU 349 HB2 0.02 -0.12 0.24 -0.04 2.09 2.19 1h4sA1 GLU 349 HB3 0.10 -0.03 0.02 -0.04 1.99 2.04 1h4sA1 GLU 349 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.21 1h4sA1 GLU 349 HG3 -0.09 0.09 -0.12 -0.04 2.34 2.19 1h4sA1 LEU 350 H 0.02 0.60 0.22 -0.55 8.37 8.66 1h4sA1 LEU 350 HA 0.01 0.13 1.01 -0.75 4.35 4.74 1h4sA1 LEU 350 HB2 -0.00 0.03 -0.01 -0.04 1.64 1.61 1h4sA1 LEU 350 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1h4sA1 LEU 350 HG -0.01 -0.01 -0.18 -0.04 1.64 1.41 1h4sA1 LEU 350 HD13 -0.00 -0.00 -0.21 -0.04 0.93 0.68 1h4sA1 LEU 350 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1h4sA1 GLY 351 H 0.02 0.12 0.13 -0.55 8.43 8.16 1h4sA1 GLY 351 HA2 0.03 0.37 0.99 -0.51 4.01 4.88 1h4sA1 GLY 351 HA3 0.03 -0.02 0.33 -0.51 4.01 3.83 1h4sA1 PRO 352 HA 0.05 0.09 0.48 -0.51 4.44 4.56 1h4sA1 PRO 352 HB2 0.04 0.00 0.12 -0.04 2.28 2.39 1h4sA1 PRO 352 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1h4sA1 PRO 352 HG2 0.06 0.06 0.03 -0.04 2.03 2.13 1h4sA1 PRO 352 HG3 0.09 0.02 0.09 -0.04 2.03 2.20 1h4sA1 PRO 352 HD2 0.04 0.04 0.18 -0.04 3.68 3.89 1h4sA1 PRO 352 HD3 0.05 0.22 0.12 -0.04 3.65 4.00 1h4sA1 LYS 353 H 0.03 0.16 0.01 -0.55 8.42 8.06 1h4sA1 LYS 353 HA 0.02 0.08 0.42 -0.75 4.32 4.09 1h4sA1 LYS 353 HB2 0.02 0.06 0.01 -0.04 1.87 1.91 1h4sA1 LYS 353 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 1h4sA1 LYS 353 HG2 0.03 -0.09 0.05 -0.04 1.46 1.40 1h4sA1 LYS 353 HG3 0.02 0.04 -0.09 -0.04 1.46 1.39 1h4sA1 LYS 353 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 1h4sA1 LYS 353 HD3 0.02 0.04 -0.05 -0.04 1.68 1.65 1h4sA1 LYS 353 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1h4sA1 LYS 353 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1h4sA1 ASP 354 H 0.02 0.04 -0.44 -0.55 8.40 7.48 1h4sA1 ASP 354 HA 0.01 -0.01 0.31 -0.75 4.63 4.19 1h4sA1 ASP 354 HB2 0.02 -0.05 0.12 -0.04 2.71 2.76 1h4sA1 ASP 354 HB3 0.01 0.37 0.30 -0.04 2.70 3.34 1h4sA1 LEU 355 H 0.02 0.30 -0.62 -0.55 8.37 7.53 1h4sA1 LEU 355 HA 0.01 0.16 0.69 -0.75 4.35 4.45 1h4sA1 LEU 355 HB2 0.02 0.05 0.08 -0.04 1.64 1.74 1h4sA1 LEU 355 HB3 0.01 -0.07 0.19 -0.04 1.64 1.73 1h4sA1 LEU 355 HG 0.01 0.02 -0.16 -0.04 1.64 1.47 1h4sA1 LEU 355 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 1h4sA1 LEU 355 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1h4sA1 GLU 356 H 0.01 0.15 0.14 -0.55 8.60 8.36 1h4sA1 GLU 356 HA 0.01 0.07 0.39 -0.75 4.29 4.00 1h4sA1 GLU 356 HB2 0.01 -0.02 0.14 -0.04 2.09 2.17 1h4sA1 GLU 356 HB3 0.01 0.02 0.16 -0.04 1.99 2.13 1h4sA1 GLU 356 HG2 0.01 0.05 -0.26 -0.04 2.34 2.09 1h4sA1 GLU 356 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 1h4sA1 GLY 357 H 0.01 0.24 -0.36 -0.55 8.43 7.78 1h4sA1 GLY 357 HA2 0.01 0.08 0.45 -0.51 4.01 4.03 1h4sA1 GLY 357 HA3 0.01 -0.05 0.21 -0.51 4.01 3.67 1h4sA1 GLY 358 H 0.01 0.31 -0.40 -0.55 8.43 7.81 1h4sA1 GLY 358 HA2 0.00 0.07 0.39 -0.51 4.01 3.96 1h4sA1 GLY 358 HA3 0.00 0.06 0.50 -0.51 4.01 4.06 1h4sA1 GLN 359 H 0.00 -0.00 -0.34 -0.55 8.47 7.58 1h4sA1 GLN 359 HA -0.00 0.06 1.12 -0.75 4.36 4.78 1h4sA1 GLN 359 HB2 0.00 -0.07 -0.10 -0.04 2.15 1.95 1h4sA1 GLN 359 HB3 0.00 0.02 -0.06 -0.04 2.02 1.94 1h4sA1 GLN 359 HG2 -0.00 -0.03 -0.31 -0.04 2.40 2.01 1h4sA1 GLN 359 HG3 0.00 0.15 -0.22 -0.04 2.39 2.28 1h4sA1 GLN 359 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.86 1h4sA1 GLN 359 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 1h4sA1 ALA 360 H -0.00 0.65 0.41 -0.55 8.40 8.91 1h4sA1 ALA 360 HA 0.01 0.08 0.72 -0.75 4.34 4.39 1h4sA1 ALA 360 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 1h4sA1 VAL 361 H 0.00 0.45 0.32 -0.55 8.24 8.46 1h4sA1 VAL 361 HA 0.00 0.30 1.15 -0.75 4.13 4.83 1h4sA1 VAL 361 HB 0.00 -0.06 0.21 -0.04 2.12 2.22 1h4sA1 VAL 361 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 1h4sA1 VAL 361 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1h4sA1 LEU 362 H 0.01 0.74 0.38 -0.55 8.37 8.95 1h4sA1 LEU 362 HA 0.03 0.28 0.99 -0.75 4.35 4.89 1h4sA1 LEU 362 HB2 -0.01 -0.05 -0.06 -0.04 1.64 1.48 1h4sA1 LEU 362 HB3 0.04 -0.05 0.11 -0.04 1.64 1.69 1h4sA1 LEU 362 HG 0.26 0.02 -0.31 -0.04 1.64 1.58 1h4sA1 LEU 362 HD13 -0.10 0.04 -0.14 -0.04 0.93 0.69 1h4sA1 LEU 362 HD23 -0.15 -0.01 -0.15 -0.04 0.89 0.54 1h4sA1 ALA 363 H 0.04 0.72 0.34 -0.55 8.40 8.96 1h4sA1 ALA 363 HA 0.02 0.26 1.04 -0.75 4.34 4.91 1h4sA1 ALA 363 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.27 1h4sA1 SER 364 H -0.00 0.49 0.23 -0.55 8.46 8.63 1h4sA1 SER 364 HA -0.40 0.39 1.09 -0.75 4.49 4.82 1h4sA1 SER 364 HB2 -0.52 0.17 0.13 -0.04 3.95 3.68 1h4sA1 SER 364 HB3 -0.12 -0.03 0.03 -0.04 3.93 3.77 1h4sA1 ARG 365 H -0.10 0.85 0.36 -0.55 8.46 9.02 1h4sA1 ARG 365 HA 0.00 0.02 0.34 -0.75 4.34 3.96 1h4sA1 ARG 365 HB2 0.04 0.28 0.07 -0.04 1.90 2.26 1h4sA1 ARG 365 HB3 0.25 -0.04 0.05 -0.04 1.80 2.03 1h4sA1 ARG 365 HG2 0.12 0.04 -0.01 -0.04 1.67 1.78 1h4sA1 ARG 365 HG3 0.07 -0.06 0.11 -0.04 1.67 1.74 1h4sA1 ARG 365 HD2 0.05 -0.14 0.09 -0.04 3.22 3.18 1h4sA1 ARG 365 HD3 0.07 0.03 0.04 -0.04 3.22 3.32 1h4sA1 LEU 366 H -0.01 -0.10 -0.81 -0.55 8.37 6.91 1h4sA1 LEU 366 HA -0.09 0.29 0.86 -0.75 4.35 4.66 1h4sA1 LEU 366 HB2 -0.29 -0.07 0.02 -0.04 1.64 1.25 1h4sA1 LEU 366 HB3 -0.18 -0.04 0.07 -0.04 1.64 1.45 1h4sA1 LEU 366 HG -0.26 0.01 0.03 -0.04 1.64 1.38 1h4sA1 LEU 366 HD13 -0.31 0.05 -0.14 -0.04 0.93 0.48 1h4sA1 LEU 366 HD23 -0.96 -0.01 -0.00 -0.04 0.89 -0.12 1h4sA1 GLY 367 H -0.03 0.58 -0.05 -0.55 8.43 8.38 1h4sA1 GLY 367 HA2 -0.02 0.01 0.27 -0.51 4.01 3.77 1h4sA1 GLY 367 HA3 -0.02 0.19 0.81 -0.51 4.01 4.48 1h4sA1 GLY 368 H -0.02 -0.00 -0.02 -0.55 8.43 7.84 1h4sA1 GLY 368 HA2 0.02 0.15 0.63 -0.51 4.01 4.29 1h4sA1 GLY 368 HA3 0.04 -0.00 0.29 -0.51 4.01 3.84 1h4sA1 LYS 369 H 0.03 0.26 0.14 -0.55 8.42 8.30 1h4sA1 LYS 369 HA 0.02 0.25 0.78 -0.75 4.32 4.62 1h4sA1 LYS 369 HB2 -0.00 0.07 -0.29 -0.04 1.87 1.61 1h4sA1 LYS 369 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 1h4sA1 LYS 369 HG2 -0.01 -0.07 -0.07 -0.04 1.46 1.27 1h4sA1 LYS 369 HG3 -0.02 0.04 0.07 -0.04 1.46 1.50 1h4sA1 LYS 369 HD2 -0.03 0.08 -0.09 -0.04 1.69 1.61 1h4sA1 LYS 369 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 1h4sA1 LYS 369 HE2 -0.04 -0.06 -0.07 -0.04 2.99 2.78 1h4sA1 LYS 369 HE3 -0.10 0.02 -0.07 -0.04 2.99 2.81 1h4sA1 GLU 370 H 0.03 0.63 0.35 -0.55 8.60 9.06 1h4sA1 GLU 370 HA 0.02 0.13 0.72 -0.75 4.29 4.41 1h4sA1 GLU 370 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1h4sA1 GLU 370 HB3 0.03 0.06 -0.07 -0.04 1.99 1.97 1h4sA1 GLU 370 HG2 0.06 0.05 -0.03 -0.04 2.34 2.39 1h4sA1 GLU 370 HG3 0.02 -0.05 -0.20 -0.04 2.34 2.07 1h4sA1 THR 371 H 0.01 0.20 0.20 -0.55 8.28 8.14 1h4sA1 THR 371 HA 0.00 0.33 1.12 -0.75 4.39 5.09 1h4sA1 THR 371 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1h4sA1 THR 371 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1h4sA1 LEU 372 H -0.00 0.64 0.36 -0.55 8.37 8.82 1h4sA1 LEU 372 HA -0.01 0.24 0.96 -0.75 4.35 4.79 1h4sA1 LEU 372 HB2 -0.02 -0.04 -0.11 -0.04 1.64 1.42 1h4sA1 LEU 372 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 1h4sA1 LEU 372 HG -0.01 -0.06 -0.40 -0.04 1.64 1.14 1h4sA1 LEU 372 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1h4sA1 LEU 372 HD23 -0.00 0.11 -0.07 -0.04 0.89 0.88 1h4sA1 PRO 373 HA -0.01 0.24 0.70 -0.51 4.44 4.87 1h4sA1 PRO 373 HB2 -0.01 -0.05 0.13 -0.04 2.28 2.30 1h4sA1 PRO 373 HB3 -0.01 0.11 0.11 -0.04 2.02 2.20 1h4sA1 PRO 373 HG2 -0.01 -0.16 0.21 -0.04 2.03 2.03 1h4sA1 PRO 373 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 1h4sA1 PRO 373 HD2 -0.01 0.12 0.25 -0.04 3.68 4.00 1h4sA1 PRO 373 HD3 -0.01 0.19 0.15 -0.04 3.65 3.94 1h4sA1 LEU 374 H -0.01 0.70 0.40 -0.55 8.37 8.92 1h4sA1 LEU 374 HA -0.02 0.01 0.29 -0.75 4.35 3.87 1h4sA1 LEU 374 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 1h4sA1 LEU 374 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1h4sA1 LEU 374 HG -0.01 -0.03 -0.18 -0.04 1.64 1.38 1h4sA1 LEU 374 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 1h4sA1 LEU 374 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1h4sA1 ALA 375 H -0.01 0.07 -0.41 -0.55 8.40 7.50 1h4sA1 ALA 375 HA -0.02 0.12 0.49 -0.75 4.34 4.18 1h4sA1 ALA 375 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1h4sA1 ALA 376 H -0.02 0.28 -0.10 -0.55 8.40 8.01 1h4sA1 ALA 376 HA -0.02 0.06 0.44 -0.75 4.34 4.06 1h4sA1 ALA 376 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 1h4sA1 LEU 377 H -0.03 0.30 -0.35 -0.55 8.37 7.74 1h4sA1 LEU 377 HA -0.07 -0.04 0.21 -0.75 4.35 3.69 1h4sA1 LEU 377 HB2 -0.04 0.08 -0.00 -0.04 1.64 1.64 1h4sA1 LEU 377 HB3 -0.06 0.08 -0.06 -0.04 1.64 1.56 1h4sA1 LEU 377 HG -0.09 -0.01 -0.15 -0.04 1.64 1.35 1h4sA1 LEU 377 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1h4sA1 LEU 377 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 1h4sA1 PRO 378 HA -0.06 0.03 0.34 -0.51 4.44 4.23 1h4sA1 PRO 378 HB2 -0.03 0.03 -0.00 -0.04 2.28 2.23 1h4sA1 PRO 378 HB3 -0.04 0.12 -0.04 -0.04 2.02 2.02 1h4sA1 PRO 378 HG2 -0.03 0.03 0.01 -0.04 2.03 2.00 1h4sA1 PRO 378 HG3 -0.04 -0.03 -0.08 -0.04 2.03 1.84 1h4sA1 PRO 378 HD2 -0.03 0.36 -0.24 -0.04 3.68 3.72 1h4sA1 PRO 378 HD3 -0.04 0.15 0.04 -0.04 3.65 3.76 1h4sA1 GLU 379 H -0.04 0.23 -0.29 -0.55 8.60 7.95 1h4sA1 GLU 379 HA -0.04 0.10 0.56 -0.75 4.29 4.16 1h4sA1 GLU 379 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 1h4sA1 GLU 379 HB3 -0.03 0.06 0.13 -0.04 1.99 2.10 1h4sA1 GLU 379 HG2 -0.03 -0.02 -0.08 -0.04 2.34 2.17 1h4sA1 GLU 379 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.20 1h4sA1 ALA 380 H -0.06 0.53 -0.03 -0.55 8.40 8.30 1h4sA1 ALA 380 HA -0.05 0.02 0.46 -0.75 4.34 4.02 1h4sA1 ALA 380 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.27 1h4sA1 LEU 381 H -0.11 0.72 -0.09 -0.55 8.37 8.34 1h4sA1 LEU 381 HA -0.29 -0.08 0.24 -0.75 4.35 3.48 1h4sA1 LEU 381 HB2 -0.13 0.18 0.05 -0.04 1.64 1.69 1h4sA1 LEU 381 HB3 -0.18 0.00 -0.13 -0.04 1.64 1.30 1h4sA1 LEU 381 HG -0.21 -0.01 -0.12 -0.04 1.64 1.26 1h4sA1 LEU 381 HD13 -0.17 -0.01 -0.18 -0.04 0.93 0.54 1h4sA1 LEU 381 HD23 -0.62 -0.02 -0.12 -0.04 0.89 0.09 1h4sA1 PRO 382 HA -0.06 0.04 0.37 -0.51 4.44 4.28 1h4sA1 PRO 382 HB2 -0.04 0.02 0.06 -0.04 2.28 2.28 1h4sA1 PRO 382 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 1h4sA1 PRO 382 HG2 -0.05 0.08 0.09 -0.04 2.03 2.12 1h4sA1 PRO 382 HG3 -0.05 0.03 0.05 -0.04 2.03 2.01 1h4sA1 PRO 382 HD2 -0.07 0.24 -0.28 -0.04 3.68 3.53 1h4sA1 PRO 382 HD3 -0.09 0.12 0.08 -0.04 3.65 3.72 1h4sA1 GLY 383 H -0.05 0.30 -0.29 -0.55 8.43 7.85 1h4sA1 GLY 383 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 1h4sA1 GLY 383 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1h4sA1 LYS 384 H -0.08 0.54 -0.07 -0.55 8.42 8.26 1h4sA1 LYS 384 HA 0.09 -0.03 0.52 -0.75 4.32 4.14 1h4sA1 LYS 384 HB2 -0.32 0.13 0.09 -0.04 1.87 1.72 1h4sA1 LYS 384 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.62 1h4sA1 LYS 384 HG2 0.04 -0.06 -0.03 -0.04 1.46 1.36 1h4sA1 LYS 384 HG3 -0.05 0.11 -0.03 -0.04 1.46 1.44 1h4sA1 LYS 384 HD2 -0.19 -0.00 -0.28 -0.04 1.69 1.17 1h4sA1 LYS 384 HD3 -0.12 -0.04 -0.13 -0.04 1.68 1.35 1h4sA1 LYS 384 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.81 1h4sA1 LYS 384 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.74 1h4sA1 LEU 385 H -0.06 0.75 -0.06 -0.55 8.37 8.46 1h4sA1 LEU 385 HA 0.26 0.01 0.42 -0.75 4.35 4.28 1h4sA1 LEU 385 HB2 -0.02 0.22 0.14 -0.04 1.64 1.95 1h4sA1 LEU 385 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 1h4sA1 LEU 385 HG -0.03 0.02 -0.04 -0.04 1.64 1.56 1h4sA1 LEU 385 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1h4sA1 LEU 385 HD23 -0.18 -0.03 -0.25 -0.04 0.89 0.39 1h4sA1 ASP 386 H 0.06 0.37 -0.41 -0.55 8.40 7.87 1h4sA1 ASP 386 HA 0.09 0.07 0.54 -0.75 4.63 4.58 1h4sA1 ASP 386 HB2 0.04 0.22 0.21 -0.04 2.71 3.13 1h4sA1 ASP 386 HB3 0.03 -0.07 -0.00 -0.04 2.70 2.62 1h4sA1 ALA 387 H 0.12 0.46 0.06 -0.55 8.40 8.49 1h4sA1 ALA 387 HA 0.09 -0.00 0.42 -0.75 4.34 4.10 1h4sA1 ALA 387 HB3 0.11 0.02 0.12 -0.04 1.41 1.61 1h4sA1 PHE 388 H 0.33 0.55 -0.39 -0.55 8.34 8.29 1h4sA1 PHE 388 HA 0.02 -0.03 0.38 -0.75 4.62 4.24 1h4sA1 PHE 388 HB2 0.23 0.08 0.13 -0.04 3.15 3.54 1h4sA1 PHE 388 HB3 0.13 0.23 0.20 -0.04 3.06 3.58 1h4sA1 PHE 388 HD2 -0.19 -0.03 -0.07 -0.04 7.28 6.96 1h4sA1 PHE 388 HE2 -0.25 -0.01 0.02 -0.04 7.38 7.10 1h4sA1 PHE 388 HZ -0.14 0.07 -0.03 -0.04 7.32 7.18 1h4sA1 HIS 389 H 0.36 0.48 -0.05 -0.55 8.41 8.66 1h4sA1 HIS 389 HA 0.11 0.01 0.41 -0.75 4.63 4.41 1h4sA1 HIS 389 HB2 0.09 0.02 0.21 -0.04 3.26 3.54 1h4sA1 HIS 389 HB3 0.05 0.10 0.24 -0.04 3.20 3.54 1h4sA1 HIS 389 HD2 -0.05 -0.07 -0.18 -0.04 6.97 6.63 1h4sA1 HIS 389 HE1 0.02 -0.25 -0.67 -0.04 7.75 6.80 1h4sA1 GLU 390 H 0.17 0.63 -0.09 -0.55 8.60 8.76 1h4sA1 GLU 390 HA 0.11 -0.00 0.39 -0.75 4.29 4.03 1h4sA1 GLU 390 HB2 0.08 0.09 0.17 -0.04 2.09 2.38 1h4sA1 GLU 390 HB3 0.07 -0.07 0.03 -0.04 1.99 1.97 1h4sA1 GLU 390 HG2 0.11 0.14 0.03 -0.04 2.34 2.58 1h4sA1 GLU 390 HG3 0.07 -0.07 0.00 -0.04 2.34 2.29 1h4sA1 GLU 391 H -0.02 0.58 -0.25 -0.55 8.60 8.36 1h4sA1 GLU 391 HA -0.04 -0.05 0.46 -0.75 4.29 3.89 1h4sA1 GLU 391 HB2 -0.08 -0.03 0.12 -0.04 2.09 2.07 1h4sA1 GLU 391 HB3 -0.25 0.13 0.23 -0.04 1.99 2.06 1h4sA1 GLU 391 HG2 -0.16 -0.04 -0.00 -0.04 2.34 2.10 1h4sA1 GLU 391 HG3 -0.18 0.04 -0.19 -0.04 2.34 1.96 1h4sA1 LEU 392 H -0.26 0.71 0.10 -0.55 8.37 8.37 1h4sA1 LEU 392 HA -0.22 -0.01 0.43 -0.75 4.35 3.80 1h4sA1 LEU 392 HB2 -0.28 0.08 0.23 -0.04 1.64 1.62 1h4sA1 LEU 392 HB3 -0.39 0.08 0.01 -0.04 1.64 1.30 1h4sA1 LEU 392 HG -0.51 -0.05 -0.02 -0.04 1.64 1.02 1h4sA1 LEU 392 HD13 -0.31 0.01 -0.19 -0.04 0.93 0.40 1h4sA1 LEU 392 HD23 -0.43 0.00 0.00 -0.04 0.89 0.43 1h4sA1 TYR 393 H -0.07 0.61 -0.06 -0.55 8.29 8.22 1h4sA1 TYR 393 HA -0.00 0.27 0.51 -0.75 4.56 4.58 1h4sA1 TYR 393 HB2 -0.23 0.03 0.14 -0.04 3.06 2.96 1h4sA1 TYR 393 HB3 -0.08 0.05 0.12 -0.04 2.98 3.03 1h4sA1 TYR 393 HD2 0.03 0.07 -0.27 -0.04 7.15 6.94 1h4sA1 TYR 393 HE2 0.07 -0.04 -0.25 -0.04 6.85 6.59 1h4sA1 ARG 394 H 0.03 0.57 -0.13 -0.55 8.46 8.38 1h4sA1 ARG 394 HA -0.07 -0.07 0.44 -0.75 4.34 3.89 1h4sA1 ARG 394 HB2 0.02 0.14 0.20 -0.04 1.90 2.22 1h4sA1 ARG 394 HB3 -0.03 0.13 0.21 -0.04 1.80 2.07 1h4sA1 ARG 394 HG2 -0.02 -0.05 -0.04 -0.04 1.67 1.51 1h4sA1 ARG 394 HG3 0.01 -0.06 0.07 -0.04 1.67 1.64 1h4sA1 ARG 394 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1h4sA1 ARG 394 HD3 0.00 -0.07 0.00 -0.04 3.22 3.11 1h4sA1 ARG 395 H -0.05 0.67 -0.09 -0.55 8.46 8.43 1h4sA1 ARG 395 HA -0.01 -0.06 0.52 -0.75 4.34 4.04 1h4sA1 ARG 395 HB2 -0.03 0.24 0.23 -0.04 1.90 2.30 1h4sA1 ARG 395 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.78 1h4sA1 ARG 395 HG2 -0.04 -0.12 0.05 -0.04 1.67 1.52 1h4sA1 ARG 395 HG3 -0.07 0.29 0.11 -0.04 1.67 1.96 1h4sA1 ARG 395 HD2 -0.10 0.06 0.00 -0.04 3.22 3.14 1h4sA1 ARG 395 HD3 -0.05 -0.03 0.03 -0.04 3.22 3.14 1h4sA1 ALA 396 H -0.04 0.59 0.04 -0.55 8.40 8.45 1h4sA1 ALA 396 HA -0.03 0.05 0.49 -0.75 4.34 4.09 1h4sA1 ALA 396 HB3 -0.05 0.05 0.21 -0.04 1.41 1.58 1h4sA1 LEU 397 H -0.20 0.50 -0.32 -0.55 8.37 7.81 1h4sA1 LEU 397 HA -0.12 -0.01 0.48 -0.75 4.35 3.94 1h4sA1 LEU 397 HB2 -0.23 0.22 0.25 -0.04 1.64 1.83 1h4sA1 LEU 397 HB3 -0.09 -0.06 -0.01 -0.04 1.64 1.43 1h4sA1 LEU 397 HG -0.63 0.06 0.02 -0.04 1.64 1.05 1h4sA1 LEU 397 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 1h4sA1 LEU 397 HD23 -0.06 -0.03 0.03 -0.04 0.89 0.79 1h4sA1 ALA 398 H -0.04 0.59 0.02 -0.55 8.40 8.43 1h4sA1 ALA 398 HA -0.01 -0.06 0.40 -0.75 4.34 3.90 1h4sA1 ALA 398 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 1h4sA1 PHE 399 H 0.14 0.69 -0.16 -0.55 8.34 8.46 1h4sA1 PHE 399 HA 0.05 -0.02 0.37 -0.75 4.62 4.26 1h4sA1 PHE 399 HB2 -0.05 0.04 0.13 -0.04 3.15 3.23 1h4sA1 PHE 399 HB3 -0.08 0.11 0.17 -0.04 3.06 3.22 1h4sA1 PHE 399 HD2 -0.12 -0.03 -0.14 -0.04 7.28 6.96 1h4sA1 PHE 399 HE2 -0.35 -0.02 -0.02 -0.04 7.38 6.95 1h4sA1 PHE 399 HZ -0.57 0.24 0.07 -0.04 7.32 7.01 1h4sA1 ARG 400 H 0.15 0.61 -0.14 -0.55 8.46 8.53 1h4sA1 ARG 400 HA 0.07 0.02 0.31 -0.75 4.34 3.98 1h4sA1 ARG 400 HB2 0.08 0.18 0.19 -0.04 1.90 2.30 1h4sA1 ARG 400 HB3 0.06 0.02 0.16 -0.04 1.80 2.00 1h4sA1 ARG 400 HG2 0.19 -0.07 -0.19 -0.04 1.67 1.55 1h4sA1 ARG 400 HG3 0.07 -0.02 -0.02 -0.04 1.67 1.65 1h4sA1 ARG 400 HD2 0.39 -0.09 -0.14 -0.04 3.22 3.34 1h4sA1 ARG 400 HD3 0.14 0.07 -0.09 -0.04 3.22 3.30 1h4sA1 GLU 401 H 0.01 0.82 0.00 -0.55 8.60 8.89 1h4sA1 GLU 401 HA 0.02 -0.07 0.37 -0.75 4.29 3.85 1h4sA1 GLU 401 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 1h4sA1 GLU 401 HB3 -0.02 0.09 0.08 -0.04 1.99 2.09 1h4sA1 GLU 401 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.30 1h4sA1 GLU 401 HG3 -0.01 -0.06 -0.00 -0.04 2.34 2.23 1h4sA1 ASP 402 H -0.08 0.53 -0.45 -0.55 8.40 7.86 1h4sA1 ASP 402 HA -0.17 -0.04 0.56 -0.75 4.63 4.23 1h4sA1 ASP 402 HB2 -0.15 0.06 0.15 -0.04 2.71 2.73 1h4sA1 ASP 402 HB3 -0.32 0.17 0.13 -0.04 2.70 2.64 1h4sA1 HIS 403 H -0.08 0.49 -0.26 -0.55 8.41 8.02 1h4sA1 HIS 403 HA -0.20 0.14 0.91 -0.75 4.63 4.73 1h4sA1 HIS 403 HB2 -0.33 -0.00 0.12 -0.04 3.26 3.01 1h4sA1 HIS 403 HB3 -0.26 0.02 0.18 -0.04 3.20 3.09 1h4sA1 HIS 403 HD2 -1.23 0.35 0.02 -0.04 6.97 6.07 1h4sA1 HIS 403 HE1 -0.26 -0.09 0.03 -0.04 7.75 7.38 1h4sA1 THR 404 H -0.04 0.35 -0.20 -0.55 8.28 7.84 1h4sA1 THR 404 HA 0.14 0.11 0.94 -0.75 4.39 4.82 1h4sA1 THR 404 HB 0.06 0.05 0.04 -0.04 4.32 4.42 1h4sA1 THR 404 HG23 0.11 -0.06 -0.16 -0.04 1.22 1.06 1h4sA1 ARG 405 H 0.05 0.27 0.04 -0.55 8.46 8.26 1h4sA1 ARG 405 HA -0.01 0.10 0.79 -0.75 4.34 4.46 1h4sA1 ARG 405 HB2 -0.04 0.15 -0.41 -0.04 1.90 1.55 1h4sA1 ARG 405 HB3 -0.03 -0.03 0.00 -0.04 1.80 1.70 1h4sA1 ARG 405 HG2 -0.01 0.07 -0.26 -0.04 1.67 1.42 1h4sA1 ARG 405 HG3 -0.03 0.01 0.04 -0.04 1.67 1.65 1h4sA1 ARG 405 HD2 -0.06 0.08 -0.07 -0.04 3.22 3.13 1h4sA1 ARG 405 HD3 -0.05 -0.06 -0.08 -0.04 3.22 3.00 1h4sA1 LYS 406 H -0.00 0.18 0.14 -0.55 8.42 8.18 1h4sA1 LYS 406 HA -0.01 0.13 0.71 -0.75 4.32 4.39 1h4sA1 LYS 406 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.97 1h4sA1 LYS 406 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 1h4sA1 LYS 406 HG2 -0.04 0.03 0.05 -0.04 1.46 1.46 1h4sA1 LYS 406 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 1h4sA1 LYS 406 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1h4sA1 LYS 406 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1h4sA1 LYS 406 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1h4sA1 LYS 406 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1h4sA1 VAL 407 H 0.03 0.49 0.20 -0.55 8.24 8.41 1h4sA1 VAL 407 HA 0.05 0.16 0.92 -0.75 4.13 4.50 1h4sA1 VAL 407 HB 0.12 -0.10 -0.05 -0.04 2.12 2.04 1h4sA1 VAL 407 HG13 0.01 0.07 -0.37 -0.04 0.97 0.63 1h4sA1 VAL 407 HG23 0.19 -0.01 -0.21 -0.04 0.95 0.88 1h4sA1 ASP 408 H 0.08 -0.03 0.22 -0.55 8.40 8.12 1h4sA1 ASP 408 HA 0.16 0.21 0.94 -0.75 4.63 5.18 1h4sA1 ASP 408 HB2 0.08 -0.02 0.05 -0.04 2.71 2.78 1h4sA1 ASP 408 HB3 0.13 0.01 0.07 -0.04 2.70 2.86 1h4sA1 THR 409 H 0.09 -0.05 0.24 -0.55 8.28 8.01 1h4sA1 THR 409 HA 0.09 0.33 0.99 -0.75 4.39 5.05 1h4sA1 THR 409 HB 0.06 0.13 0.05 -0.04 4.32 4.51 1h4sA1 THR 409 HG23 0.05 -0.16 0.10 -0.04 1.22 1.17 1h4sA1 TYR 410 H 0.17 0.27 0.22 -0.55 8.29 8.39 1h4sA1 TYR 410 HA -0.03 0.08 0.42 -0.75 4.56 4.29 1h4sA1 TYR 410 HB2 -0.07 0.33 0.27 -0.04 3.06 3.55 1h4sA1 TYR 410 HB3 -0.02 -0.03 0.10 -0.04 2.98 2.98 1h4sA1 TYR 410 HD2 -0.26 -0.02 -0.03 -0.04 7.15 6.80 1h4sA1 TYR 410 HE2 -0.50 0.02 -0.05 -0.04 6.85 6.27 1h4sA1 GLU 411 H 0.08 0.05 -0.18 -0.55 8.60 8.00 1h4sA1 GLU 411 HA -0.08 0.18 0.49 -0.75 4.29 4.12 1h4sA1 GLU 411 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 1h4sA1 GLU 411 HB3 0.02 -0.08 0.10 -0.04 1.99 1.98 1h4sA1 GLU 411 HG2 -0.01 0.02 -0.32 -0.04 2.34 1.99 1h4sA1 GLU 411 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.33 1h4sA1 ALA 412 H 0.04 0.01 -0.13 -0.55 8.40 7.78 1h4sA1 ALA 412 HA -0.00 0.12 0.38 -0.75 4.34 4.08 1h4sA1 ALA 412 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 1h4sA1 PHE 413 H 0.16 0.27 -0.43 -0.55 8.34 7.79 1h4sA1 PHE 413 HA -0.05 0.04 0.33 -0.75 4.62 4.19 1h4sA1 PHE 413 HB2 0.00 -0.05 -0.02 -0.04 3.15 3.04 1h4sA1 PHE 413 HB3 -0.07 0.15 0.11 -0.04 3.06 3.21 1h4sA1 PHE 413 HD2 -0.22 0.04 -0.26 -0.04 7.28 6.79 1h4sA1 PHE 413 HE2 -0.59 0.01 -0.12 -0.04 7.38 6.64 1h4sA1 PHE 413 HZ -0.15 0.01 -0.18 -0.04 7.32 6.97 1h4sA1 LYS 414 H -0.02 0.40 -0.16 -0.55 8.42 8.08 1h4sA1 LYS 414 HA -0.05 0.04 0.35 -0.75 4.32 3.91 1h4sA1 LYS 414 HB2 -0.10 0.07 0.12 -0.04 1.87 1.92 1h4sA1 LYS 414 HB3 -0.08 0.02 0.05 -0.04 1.79 1.73 1h4sA1 LYS 414 HG2 -0.29 -0.05 0.02 -0.04 1.46 1.10 1h4sA1 LYS 414 HG3 -0.48 0.20 0.13 -0.04 1.46 1.27 1h4sA1 LYS 414 HD2 -0.14 -0.05 0.01 -0.04 1.69 1.47 1h4sA1 LYS 414 HD3 -0.11 0.07 -0.00 -0.04 1.68 1.60 1h4sA1 LYS 414 HE2 -0.37 -0.01 -0.06 -0.04 2.99 2.51 1h4sA1 LYS 414 HE3 -0.40 -0.07 -0.06 -0.04 2.99 2.41 1h4sA1 GLU 415 H -0.06 0.24 -0.49 -0.55 8.60 7.74 1h4sA1 GLU 415 HA -0.07 0.07 0.45 -0.75 4.29 3.99 1h4sA1 GLU 415 HB2 -0.05 0.15 0.19 -0.04 2.09 2.33 1h4sA1 GLU 415 HB3 -0.05 -0.02 -0.01 -0.04 1.99 1.86 1h4sA1 GLU 415 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1h4sA1 GLU 415 HG3 -0.04 0.15 0.01 -0.04 2.34 2.41 1h4sA1 ALA 416 H -0.11 0.54 0.04 -0.55 8.40 8.33 1h4sA1 ALA 416 HA -0.09 0.05 0.37 -0.75 4.34 3.91 1h4sA1 ALA 416 HB3 -0.11 0.02 0.02 -0.04 1.41 1.30 1h4sA1 VAL 417 H -0.28 0.43 -0.37 -0.55 8.24 7.46 1h4sA1 VAL 417 HA -0.14 0.35 0.62 -0.75 4.13 4.20 1h4sA1 VAL 417 HB -0.15 -0.11 0.12 -0.04 2.12 1.94 1h4sA1 VAL 417 HG13 -0.74 0.01 -0.12 -0.04 0.97 0.08 1h4sA1 VAL 417 HG23 -0.20 0.03 -0.06 -0.04 0.95 0.68 1h4sA1 GLN 418 H -0.11 0.15 -0.65 -0.55 8.47 7.32 1h4sA1 GLN 418 HA -0.08 0.13 0.82 -0.75 4.36 4.48 1h4sA1 GLN 418 HB2 -0.07 0.10 0.09 -0.04 2.15 2.24 1h4sA1 GLN 418 HB3 -0.06 -0.09 0.11 -0.04 2.02 1.93 1h4sA1 GLN 418 HG2 -0.09 0.19 0.04 -0.04 2.40 2.50 1h4sA1 GLN 418 HG3 -0.06 -0.16 0.09 -0.04 2.39 2.22 1h4sA1 GLN 418 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 1h4sA1 GLN 418 HE22 -0.08 0.16 -0.03 -0.04 7.69 7.70 1h4sA1 GLU 419 H -0.08 0.02 -0.02 -0.55 8.60 7.97 1h4sA1 GLU 419 HA -0.01 0.14 0.80 -0.75 4.29 4.46 1h4sA1 GLU 419 HB2 -0.07 0.05 0.10 -0.04 2.09 2.14 1h4sA1 GLU 419 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 1h4sA1 GLU 419 HG2 -0.06 -0.02 -0.07 -0.04 2.34 2.14 1h4sA1 GLU 419 HG3 -0.09 -0.06 -0.02 -0.04 2.34 2.14 1h4sA1 GLY 420 H -0.07 0.33 0.14 -0.55 8.43 8.27 1h4sA1 GLY 420 HA2 -0.18 0.32 0.43 -0.51 4.01 4.07 1h4sA1 GLY 420 HA3 -0.14 0.16 0.73 -0.51 4.01 4.25 1h4sA1 PHE 421 H -0.09 0.61 0.39 -0.55 8.34 8.70 1h4sA1 PHE 421 HA -0.02 0.22 0.78 -0.75 4.62 4.85 1h4sA1 PHE 421 HB2 -0.01 0.04 0.21 -0.04 3.15 3.35 1h4sA1 PHE 421 HB3 -0.01 -0.14 -0.03 -0.04 3.06 2.85 1h4sA1 PHE 421 HD2 -0.00 0.09 -0.09 -0.04 7.28 7.24 1h4sA1 PHE 421 HE2 0.01 -0.03 -0.21 -0.04 7.38 7.10 1h4sA1 PHE 421 HZ 0.01 -0.03 -0.44 -0.04 7.32 6.82 1h4sA1 ALA 422 H 0.16 0.56 0.30 -0.55 8.40 8.88 1h4sA1 ALA 422 HA 0.00 0.29 0.92 -0.75 4.34 4.80 1h4sA1 ALA 422 HB3 -0.20 -0.03 -0.07 -0.04 1.41 1.06 1h4sA1 LEU 423 H 0.03 0.68 0.13 -0.55 8.37 8.66 1h4sA1 LEU 423 HA 0.05 0.31 0.84 -0.75 4.35 4.79 1h4sA1 LEU 423 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.56 1h4sA1 LEU 423 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.55 1h4sA1 LEU 423 HG -0.06 0.03 -0.12 -0.04 1.64 1.45 1h4sA1 LEU 423 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.62 1h4sA1 LEU 423 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 1h4sA1 ALA 424 H 0.25 0.48 0.25 -0.55 8.40 8.83 1h4sA1 ALA 424 HA -0.01 0.31 1.04 -0.75 4.34 4.92 1h4sA1 ALA 424 HB3 0.14 -0.03 -0.02 -0.04 1.41 1.46 1h4sA1 PHE 425 H 0.19 0.20 0.19 -0.55 8.34 8.36 1h4sA1 PHE 425 HA 0.17 0.20 0.72 -0.75 4.62 4.95 1h4sA1 PHE 425 HB2 0.08 0.16 -0.04 -0.04 3.15 3.31 1h4sA1 PHE 425 HB3 0.05 -0.08 -0.32 -0.04 3.06 2.67 1h4sA1 PHE 425 HD2 0.07 0.09 -0.09 -0.04 7.28 7.31 1h4sA1 PHE 425 HE2 0.04 0.12 -0.36 -0.04 7.38 7.14 1h4sA1 PHE 425 HZ 0.03 0.03 -0.32 -0.04 7.32 7.01 1h4sA1 HIS 426 H 0.42 0.39 0.21 -0.55 8.41 8.89 1h4sA1 HIS 426 HA 0.17 0.01 0.77 -0.75 4.63 4.82 1h4sA1 HIS 426 HB2 0.46 0.16 -0.26 -0.04 3.26 3.59 1h4sA1 HIS 426 HB3 0.40 0.05 -0.02 -0.04 3.20 3.59 1h4sA1 HIS 426 HD2 0.12 0.10 0.02 -0.04 6.97 7.17 1h4sA1 HIS 426 HE1 0.12 0.20 0.01 -0.04 7.75 8.03 1h4sA1 CYS 427 H -0.74 0.08 0.16 -0.55 8.50 7.44 1h4sA1 CYS 427 HA -0.12 0.44 0.51 -0.75 4.58 4.67 1h4sA1 CYS 427 HB2 -0.12 0.12 0.07 -0.04 2.97 2.99 1h4sA1 CYS 427 HB3 -0.18 0.02 0.06 -0.04 2.97 2.83 1h4sA1 GLY 428 H 0.39 0.00 -0.21 -0.55 8.43 8.07 1h4sA1 GLY 428 HA2 0.26 0.02 0.22 -0.51 4.01 3.99 1h4sA1 GLY 428 HA3 -0.17 0.22 0.60 -0.51 4.01 4.16 1h4sA1 ASP 429 H 0.10 -0.03 -0.16 -0.55 8.40 7.76 1h4sA1 ASP 429 HA 0.07 0.23 0.77 -0.75 4.63 4.95 1h4sA1 ASP 429 HB2 0.00 0.19 -0.04 -0.04 2.71 2.83 1h4sA1 ASP 429 HB3 0.01 -0.09 0.10 -0.04 2.70 2.69 1h4sA1 LYS 430 H 0.08 0.29 0.19 -0.55 8.42 8.42 1h4sA1 LYS 430 HA 0.10 0.05 0.34 -0.75 4.32 4.06 1h4sA1 LYS 430 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 1h4sA1 LYS 430 HB3 0.06 0.10 0.01 -0.04 1.79 1.92 1h4sA1 LYS 430 HG2 0.07 -0.09 0.05 -0.04 1.46 1.44 1h4sA1 LYS 430 HG3 0.07 0.02 0.12 -0.04 1.46 1.62 1h4sA1 LYS 430 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1h4sA1 LYS 430 HD3 0.04 0.08 -0.02 -0.04 1.68 1.75 1h4sA1 LYS 430 HE2 0.06 -0.07 -0.14 -0.04 2.99 2.79 1h4sA1 LYS 430 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 1h4sA1 ALA 431 H 0.06 0.10 -0.16 -0.55 8.40 7.86 1h4sA1 ALA 431 HA 0.05 0.15 0.38 -0.75 4.34 4.16 1h4sA1 ALA 431 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1h4sA1 CYS 432 H 0.09 0.08 -0.27 -0.55 8.50 7.85 1h4sA1 CYS 432 HA 0.04 0.13 0.43 -0.75 4.58 4.42 1h4sA1 CYS 432 HB2 -0.01 -0.00 0.10 -0.04 2.97 3.02 1h4sA1 CYS 432 HB3 0.15 0.02 0.11 -0.04 2.97 3.21 1h4sA1 GLU 433 H 0.22 0.42 -0.12 -0.55 8.60 8.57 1h4sA1 GLU 433 HA 0.14 0.01 0.37 -0.75 4.29 4.05 1h4sA1 GLU 433 HB2 0.12 0.00 0.11 -0.04 2.09 2.28 1h4sA1 GLU 433 HB3 0.06 0.11 -0.02 -0.04 1.99 2.10 1h4sA1 GLU 433 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.32 1h4sA1 GLU 433 HG3 -0.32 -0.10 -0.05 -0.04 2.34 1.83 1h4sA1 ARG 434 H 0.08 0.63 -0.10 -0.55 8.46 8.52 1h4sA1 ARG 434 HA 0.06 0.06 0.36 -0.75 4.34 4.08 1h4sA1 ARG 434 HB2 0.05 0.08 0.10 -0.04 1.90 2.09 1h4sA1 ARG 434 HB3 0.04 0.01 0.04 -0.04 1.80 1.85 1h4sA1 ARG 434 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 1h4sA1 ARG 434 HG3 0.05 0.17 -0.01 -0.04 1.67 1.84 1h4sA1 ARG 434 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.13 1h4sA1 ARG 434 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 1h4sA1 LEU 435 H 0.07 0.28 -0.42 -0.55 8.37 7.75 1h4sA1 LEU 435 HA 0.05 0.05 0.41 -0.75 4.35 4.09 1h4sA1 LEU 435 HB2 0.03 0.06 0.18 -0.04 1.64 1.87 1h4sA1 LEU 435 HB3 0.02 0.07 0.20 -0.04 1.64 1.89 1h4sA1 LEU 435 HG 0.01 -0.00 -0.12 -0.04 1.64 1.49 1h4sA1 LEU 435 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1h4sA1 LEU 435 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1h4sA1 ILE 436 H 0.08 0.54 0.04 -0.55 8.25 8.36 1h4sA1 ILE 436 HA 0.11 -0.02 0.34 -0.75 4.18 3.86 1h4sA1 ILE 436 HB 0.17 0.10 0.11 -0.04 1.89 2.23 1h4sA1 ILE 436 HG12 -0.22 -0.01 -0.00 -0.04 1.49 1.22 1h4sA1 ILE 436 HG13 0.01 0.10 0.06 -0.04 1.21 1.33 1h4sA1 ILE 436 HG23 0.15 0.03 -0.20 -0.04 0.93 0.87 1h4sA1 ILE 436 HD13 -0.11 -0.05 -0.08 -0.04 0.88 0.60 1h4sA1 GLN 437 H 0.12 0.41 -0.36 -0.55 8.47 8.09 1h4sA1 GLN 437 HA 0.15 0.20 0.39 -0.75 4.36 4.33 1h4sA1 GLN 437 HB2 0.11 -0.03 0.07 -0.04 2.15 2.26 1h4sA1 GLN 437 HB3 0.08 0.05 0.07 -0.04 2.02 2.18 1h4sA1 GLN 437 HG2 0.07 -0.03 -0.13 -0.04 2.40 2.27 1h4sA1 GLN 437 HG3 0.09 0.15 -0.29 -0.04 2.39 2.30 1h4sA1 GLN 437 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.89 1h4sA1 GLN 437 HE22 0.04 0.07 -0.04 -0.04 7.69 7.72 1h4sA1 GLU 438 H 0.08 0.46 -0.09 -0.55 8.60 8.51 1h4sA1 GLU 438 HA 0.05 0.05 0.47 -0.75 4.29 4.11 1h4sA1 GLU 438 HB2 0.05 0.05 0.18 -0.04 2.09 2.33 1h4sA1 GLU 438 HB3 0.04 -0.06 0.07 -0.04 1.99 1.99 1h4sA1 GLU 438 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 1h4sA1 GLU 438 HG3 0.05 0.28 0.14 -0.04 2.34 2.77 1h4sA1 GLU 439 H 0.10 0.39 -0.19 -0.55 8.60 8.35 1h4sA1 GLU 439 HA 0.07 0.08 0.60 -0.75 4.29 4.28 1h4sA1 GLU 439 HB2 0.19 0.01 0.10 -0.04 2.09 2.35 1h4sA1 GLU 439 HB3 0.14 -0.05 0.01 -0.04 1.99 2.05 1h4sA1 GLU 439 HG2 0.08 -0.03 -0.02 -0.04 2.34 2.32 1h4sA1 GLU 439 HG3 0.08 0.14 0.01 -0.04 2.34 2.53 1h4sA1 THR 440 H 0.15 0.59 0.11 -0.55 8.28 8.59 1h4sA1 THR 440 HA 0.06 0.25 1.01 -0.75 4.39 4.96 1h4sA1 THR 440 HB 0.12 0.04 0.13 -0.04 4.32 4.57 1h4sA1 THR 440 HG23 0.17 -0.03 -0.09 -0.04 1.22 1.23 1h4sA1 THR 441 H 0.10 0.38 -0.00 -0.55 8.28 8.21 1h4sA1 THR 441 HA 0.06 0.22 0.43 -0.75 4.39 4.35 1h4sA1 THR 441 HB 0.03 -0.08 0.14 -0.04 4.32 4.36 1h4sA1 THR 441 HG23 0.03 -0.01 -0.40 -0.04 1.22 0.80 1h4sA1 ALA 442 H 0.14 -0.01 -0.84 -0.55 8.40 7.13 1h4sA1 ALA 442 HA 0.08 0.11 0.44 -0.75 4.34 4.22 1h4sA1 ALA 442 HB3 0.16 -0.02 -0.11 -0.04 1.41 1.41 1h4sA1 THR 443 H 0.13 0.55 0.28 -0.55 8.28 8.69 1h4sA1 THR 443 HA 0.17 0.16 0.89 -0.75 4.39 4.85 1h4sA1 THR 443 HB 0.02 -0.17 0.13 -0.04 4.32 4.27 1h4sA1 THR 443 HG23 0.06 0.05 -0.17 -0.04 1.22 1.12 1h4sA1 THR 444 H -0.09 0.11 0.11 -0.55 8.28 7.86 1h4sA1 THR 444 HA -0.74 0.15 0.64 -0.75 4.39 3.68 1h4sA1 THR 444 HB -0.21 -0.04 0.11 -0.04 4.32 4.14 1h4sA1 THR 444 HG23 -0.21 -0.01 -0.25 -0.04 1.22 0.70 1h4sA1 ARG 445 H -0.30 0.85 0.39 -0.55 8.46 8.86 1h4sA1 ARG 445 HA -0.06 0.14 0.69 -0.75 4.34 4.35 1h4sA1 ARG 445 HB2 -0.20 0.00 0.01 -0.04 1.90 1.67 1h4sA1 ARG 445 HB3 -0.07 -0.05 -0.14 -0.04 1.80 1.49 1h4sA1 ARG 445 HG2 0.00 0.00 -0.38 -0.04 1.67 1.26 1h4sA1 ARG 445 HG3 0.14 0.01 -0.29 -0.04 1.67 1.49 1h4sA1 ARG 445 HD2 -0.01 -0.04 -0.76 -0.04 3.22 2.36 1h4sA1 ARG 445 HD3 0.08 0.06 -0.33 -0.04 3.22 2.99 1h4sA1 CYS 446 H -0.25 0.29 0.24 -0.55 8.50 8.23 1h4sA1 CYS 446 HA -0.20 0.13 0.17 -0.75 4.58 3.93 1h4sA1 CYS 446 HB2 -0.22 -0.16 -0.32 -0.04 2.97 2.23 1h4sA1 CYS 446 HB3 -0.14 0.29 -0.38 -0.04 2.97 2.70 1h4sA1 VAL 447 H -0.26 0.69 0.20 -0.55 8.24 8.32 1h4sA1 VAL 447 HA -0.25 0.15 0.78 -0.75 4.13 4.06 1h4sA1 VAL 447 HB -0.24 -0.05 0.23 -0.04 2.12 2.02 1h4sA1 VAL 447 HG13 -0.14 0.04 -0.08 -0.04 0.97 0.76 1h4sA1 VAL 447 HG23 -0.71 -0.01 -0.07 -0.04 0.95 0.11 1h4sA1 PRO 448 HA -0.30 0.09 0.46 -0.51 4.44 4.18 1h4sA1 PRO 448 HB2 -0.07 -0.13 -0.02 -0.04 2.28 2.02 1h4sA1 PRO 448 HB3 -0.14 0.05 0.00 -0.04 2.02 1.88 1h4sA1 PRO 448 HG2 -0.07 0.04 0.04 -0.04 2.03 2.00 1h4sA1 PRO 448 HG3 -0.11 0.06 0.01 -0.04 2.03 1.96 1h4sA1 PRO 448 HD2 -0.15 0.16 0.34 -0.04 3.68 3.98 1h4sA1 PRO 448 HD3 -0.20 0.18 0.03 -0.04 3.65 3.62 1h4sA1 PHE 449 H -0.19 0.54 0.38 -0.55 8.34 8.53 1h4sA1 PHE 449 HA -0.02 0.12 0.53 -0.75 4.62 4.50 1h4sA1 PHE 449 HB2 -0.01 -0.00 0.15 -0.04 3.15 3.25 1h4sA1 PHE 449 HB3 -0.01 0.00 0.00 -0.04 3.06 3.01 1h4sA1 PHE 449 HD2 -0.02 0.04 -0.06 -0.04 7.28 7.20 1h4sA1 PHE 449 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.20 1h4sA1 PHE 449 HZ 0.02 -0.03 -0.12 -0.04 7.32 7.14 1h4sA1 GLU 450 H 0.10 0.04 0.01 -0.55 8.60 8.20 1h4sA1 GLU 450 HA 0.07 0.20 0.63 -0.75 4.29 4.44 1h4sA1 GLU 450 HB2 0.07 -0.06 0.09 -0.04 2.09 2.15 1h4sA1 GLU 450 HB3 0.04 0.02 -0.04 -0.04 1.99 1.98 1h4sA1 GLU 450 HG2 0.06 -0.00 0.01 -0.04 2.34 2.37 1h4sA1 GLU 450 HG3 0.05 0.02 0.04 -0.04 2.34 2.40 1h4sA1 ALA 451 H 0.02 -0.00 -0.49 -0.55 8.40 7.38 1h4sA1 ALA 451 HA 0.00 -0.05 0.27 -0.75 4.34 3.81 1h4sA1 ALA 451 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1h4sA1 GLU 452 H 0.01 0.01 0.13 -0.55 8.60 8.21 1h4sA1 GLU 452 HA 0.03 0.16 0.56 -0.75 4.29 4.29 1h4sA1 GLU 452 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1h4sA1 GLU 452 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 1h4sA1 GLU 452 HG2 0.04 0.21 -0.16 -0.04 2.34 2.38 1h4sA1 GLU 452 HG3 0.03 -0.02 0.06 -0.04 2.34 2.36 1h4sA1 PRO 453 HA 0.07 0.29 0.57 -0.51 4.44 4.86 1h4sA1 PRO 453 HB2 0.04 -0.08 0.15 -0.04 2.28 2.35 1h4sA1 PRO 453 HB3 0.04 0.02 0.10 -0.04 2.02 2.15 1h4sA1 PRO 453 HG2 0.03 -0.04 0.11 -0.04 2.03 2.09 1h4sA1 PRO 453 HG3 0.04 0.12 0.09 -0.04 2.03 2.24 1h4sA1 PRO 453 HD2 0.03 0.01 0.22 -0.04 3.68 3.91 1h4sA1 PRO 453 HD3 0.03 0.24 0.30 -0.04 3.65 4.18 1h4sA1 GLU 454 H 0.14 0.54 0.18 -0.55 8.60 8.91 1h4sA1 GLU 454 HA 0.13 0.11 0.75 -0.75 4.29 4.53 1h4sA1 GLU 454 HB2 0.24 -0.08 -0.07 -0.04 2.09 2.13 1h4sA1 GLU 454 HB3 0.63 -0.04 -0.20 -0.04 1.99 2.34 1h4sA1 GLU 454 HG2 0.15 -0.00 -0.03 -0.04 2.34 2.42 1h4sA1 GLU 454 HG3 0.10 0.11 -0.58 -0.04 2.34 1.92 1h4sA1 GLU 455 H 0.02 0.25 0.11 -0.55 8.60 8.44 1h4sA1 GLU 455 HA -0.20 0.13 0.84 -0.75 4.29 4.30 1h4sA1 GLU 455 HB2 -0.07 -0.00 -0.00 -0.04 2.09 1.97 1h4sA1 GLU 455 HB3 -0.20 0.01 -0.02 -0.04 1.99 1.74 1h4sA1 GLU 455 HG2 -0.11 -0.01 -0.02 -0.04 2.34 2.16 1h4sA1 GLU 455 HG3 -0.22 0.01 0.06 -0.04 2.34 2.15 1h4sA1 GLY 456 H -0.80 0.17 0.12 -0.55 8.43 7.38 1h4sA1 GLY 456 HA2 -0.62 0.16 0.49 -0.51 4.01 3.52 1h4sA1 GLY 456 HA3 -1.46 0.05 0.31 -0.51 4.01 2.39 1h4sA1 PHE 457 H -0.12 0.28 0.11 -0.55 8.34 8.06 1h4sA1 PHE 457 HA -0.12 0.15 0.75 -0.75 4.62 4.64 1h4sA1 PHE 457 HB2 -0.05 -0.04 0.01 -0.04 3.15 3.02 1h4sA1 PHE 457 HB3 -0.07 0.41 -0.03 -0.04 3.06 3.33 1h4sA1 PHE 457 HD2 -0.09 0.08 -0.09 -0.04 7.28 7.14 1h4sA1 PHE 457 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 1h4sA1 PHE 457 HZ -0.06 -0.01 -0.05 -0.04 7.32 7.16 1h4sA1 CYS 458 H 0.02 0.84 -0.18 -0.55 8.50 8.63 1h4sA1 CYS 458 HA 0.09 0.03 -0.10 -0.75 4.58 3.84 1h4sA1 CYS 458 HB2 -0.12 0.20 -0.03 -0.04 2.97 2.98 1h4sA1 CYS 458 HB3 -0.08 -0.19 0.05 -0.04 2.97 2.71 1h4sA1 VAL 459 H 0.09 0.57 0.23 -0.55 8.24 8.58 1h4sA1 VAL 459 HA 0.07 0.20 0.34 -0.75 4.13 3.99 1h4sA1 VAL 459 HB 0.08 -0.02 0.10 -0.04 2.12 2.24 1h4sA1 VAL 459 HG13 -0.30 0.04 -0.05 -0.04 0.97 0.62 1h4sA1 VAL 459 HG23 0.09 -0.01 -0.29 -0.04 0.95 0.70 1h4sA1 ARG 460 H -0.17 -0.17 -0.39 -0.55 8.46 7.18 1h4sA1 ARG 460 HA -0.56 0.34 1.18 -0.75 4.34 4.55 1h4sA1 ARG 460 HB2 -0.52 -0.01 -0.06 -0.04 1.90 1.27 1h4sA1 ARG 460 HB3 -0.29 -0.09 0.00 -0.04 1.80 1.38 1h4sA1 ARG 460 HG2 -1.03 0.05 0.08 -0.04 1.67 0.72 1h4sA1 ARG 460 HG3 -1.26 0.05 -0.03 -0.04 1.67 0.38 1h4sA1 ARG 460 HD2 -0.21 -0.02 -0.06 -0.04 3.22 2.90 1h4sA1 ARG 460 HD3 -0.24 -0.04 -0.18 -0.04 3.22 2.72 1h4sA1 CYS 461 H -0.16 -0.11 0.03 -0.55 8.50 7.72 1h4sA1 CYS 461 HA -0.11 0.33 0.90 -0.75 4.58 4.95 1h4sA1 CYS 461 HB2 -0.07 0.09 0.15 -0.04 2.97 3.09 1h4sA1 CYS 461 HB3 -0.11 -0.00 0.03 -0.04 2.97 2.85 1h4sA1 GLY 462 H -0.05 0.25 -0.18 -0.55 8.43 7.90 1h4sA1 GLY 462 HA2 0.04 0.15 0.22 -0.51 4.01 3.91 1h4sA1 GLY 462 HA3 -0.02 0.13 0.36 -0.51 4.01 3.97 1h4sA1 ARG 463 H -0.02 0.01 -0.58 -0.55 8.46 7.32 1h4sA1 ARG 463 HA 0.08 0.14 0.39 -0.75 4.34 4.20 1h4sA1 ARG 463 HB2 -0.05 -0.18 0.03 -0.04 1.90 1.66 1h4sA1 ARG 463 HB3 -0.02 0.12 0.09 -0.04 1.80 1.94 1h4sA1 ARG 463 HG2 -0.01 0.07 0.05 -0.04 1.67 1.74 1h4sA1 ARG 463 HG3 -0.03 0.05 0.02 -0.04 1.67 1.67 1h4sA1 ARG 463 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 1h4sA1 ARG 463 HD3 -0.02 0.03 0.03 -0.04 3.22 3.21 1h4sA1 PRO 464 HA -0.41 0.14 0.55 -0.51 4.44 4.21 1h4sA1 PRO 464 HB2 -0.10 0.00 0.08 -0.04 2.28 2.22 1h4sA1 PRO 464 HB3 -0.19 0.06 0.14 -0.04 2.02 1.99 1h4sA1 PRO 464 HG2 0.00 0.03 0.11 -0.04 2.03 2.12 1h4sA1 PRO 464 HG3 0.09 0.07 0.14 -0.04 2.03 2.28 1h4sA1 PRO 464 HD2 -0.00 0.07 0.19 -0.04 3.68 3.89 1h4sA1 PRO 464 HD3 0.09 0.12 0.25 -0.04 3.65 4.06 1h4sA1 SER 465 H -0.45 0.61 0.33 -0.55 8.46 8.40 1h4sA1 SER 465 HA -0.06 -0.02 0.26 -0.75 4.49 3.92 1h4sA1 SER 465 HB2 0.11 0.06 0.02 -0.04 3.95 4.10 1h4sA1 SER 465 HB3 -0.38 -0.11 -0.41 -0.04 3.93 2.98 1h4sA1 ALA 466 H 0.00 0.66 0.38 -0.55 8.40 8.91 1h4sA1 ALA 466 HA -0.16 0.18 0.81 -0.75 4.34 4.42 1h4sA1 ALA 466 HB3 -0.51 0.02 -0.06 -0.04 1.41 0.83 1h4sA1 TYR 467 H -0.27 0.15 0.12 -0.55 8.29 7.73 1h4sA1 TYR 467 HA 0.04 0.02 0.37 -0.75 4.56 4.23 1h4sA1 TYR 467 HB2 0.09 0.33 0.04 -0.04 3.06 3.48 1h4sA1 TYR 467 HB3 0.04 0.05 0.03 -0.04 2.98 3.07 1h4sA1 TYR 467 HD2 0.08 0.09 -0.07 -0.04 7.15 7.21 1h4sA1 TYR 467 HE2 0.11 -0.07 -0.04 -0.04 6.85 6.80 1h4sA1 GLY 468 H 0.10 0.20 -0.89 -0.55 8.43 7.29 1h4sA1 GLY 468 HA2 0.06 0.00 0.22 -0.51 4.01 3.79 1h4sA1 GLY 468 HA3 0.07 0.03 0.39 -0.51 4.01 4.00 1h4sA1 LYS 469 H 0.24 0.32 -0.09 -0.55 8.42 8.34 1h4sA1 LYS 469 HA 0.17 -0.01 0.53 -0.75 4.32 4.25 1h4sA1 LYS 469 HB2 0.05 -0.01 -0.03 -0.04 1.87 1.83 1h4sA1 LYS 469 HB3 0.08 0.15 -0.26 -0.04 1.79 1.72 1h4sA1 LYS 469 HG2 0.12 -0.01 -0.37 -0.04 1.46 1.16 1h4sA1 LYS 469 HG3 0.05 0.02 -0.44 -0.04 1.46 1.04 1h4sA1 LYS 469 HD2 0.00 -0.09 -0.19 -0.04 1.69 1.38 1h4sA1 LYS 469 HD3 0.01 -0.05 -0.15 -0.04 1.68 1.44 1h4sA1 LYS 469 HE2 0.06 0.04 -0.25 -0.04 2.99 2.79 1h4sA1 LYS 469 HE3 0.08 -0.02 -0.14 -0.04 2.99 2.86 1h4sA1 ARG 470 H -0.04 0.17 0.06 -0.55 8.46 8.10 1h4sA1 ARG 470 HA -0.15 0.00 0.47 -0.75 4.34 3.91 1h4sA1 ARG 470 HB2 -0.16 -0.03 -0.00 -0.04 1.90 1.67 1h4sA1 ARG 470 HB3 -0.18 0.07 -0.28 -0.04 1.80 1.36 1h4sA1 ARG 470 HG2 -1.19 -0.06 -0.31 -0.04 1.67 0.06 1h4sA1 ARG 470 HG3 -0.78 -0.06 -0.15 -0.04 1.67 0.64 1h4sA1 ARG 470 HD2 -0.18 -0.02 -0.05 -0.04 3.22 2.93 1h4sA1 ARG 470 HD3 -0.22 0.14 -0.07 -0.04 3.22 3.02 1h4sA1 VAL 471 H 0.13 0.63 0.39 -0.55 8.24 8.85 1h4sA1 VAL 471 HA -0.11 0.15 0.76 -0.75 4.13 4.17 1h4sA1 VAL 471 HB 0.29 -0.03 -0.01 -0.04 2.12 2.32 1h4sA1 VAL 471 HG13 -0.48 0.00 -0.16 -0.04 0.97 0.29 1h4sA1 VAL 471 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 1h4sA1 VAL 472 H -0.22 0.49 0.33 -0.55 8.24 8.29 1h4sA1 VAL 472 HA -0.04 0.21 0.90 -0.75 4.13 4.45 1h4sA1 VAL 472 HB -0.28 -0.12 0.24 -0.04 2.12 1.92 1h4sA1 VAL 472 HG13 -0.59 0.01 -0.16 -0.04 0.97 0.18 1h4sA1 VAL 472 HG23 -0.24 0.01 -0.06 -0.04 0.95 0.63 1h4sA1 PHE 473 H 0.26 0.62 0.38 -0.55 8.34 9.04 1h4sA1 PHE 473 HA 0.04 0.24 1.06 -0.75 4.62 5.20 1h4sA1 PHE 473 HB2 0.08 0.06 0.11 -0.04 3.15 3.35 1h4sA1 PHE 473 HB3 0.10 0.03 -0.01 -0.04 3.06 3.14 1h4sA1 PHE 473 HD2 0.19 0.15 -0.28 -0.04 7.28 7.30 1h4sA1 PHE 473 HE2 0.06 -0.02 -0.22 -0.04 7.38 7.15 1h4sA1 PHE 473 HZ -0.22 -0.16 -0.14 -0.04 7.32 6.75 1h4sA1 ALA 474 H 0.19 0.41 0.27 -0.55 8.40 8.74 1h4sA1 ALA 474 HA 0.06 0.21 0.47 -0.75 4.34 4.32 1h4sA1 ALA 474 HB3 0.27 0.06 -0.08 -0.04 1.41 1.61 1h4sA1 LYS 475 H -0.03 0.38 0.20 -0.55 8.42 8.42 1h4sA1 LYS 475 HA -0.00 0.07 0.71 -0.75 4.32 4.34 1h4sA1 LYS 475 HB2 -0.10 0.05 0.16 -0.04 1.87 1.94 1h4sA1 LYS 475 HB3 -0.09 0.02 0.03 -0.04 1.79 1.70 1h4sA1 LYS 475 HG2 -0.02 -0.02 -0.05 -0.04 1.46 1.33 1h4sA1 LYS 475 HG3 -0.05 0.11 0.14 -0.04 1.46 1.62 1h4sA1 LYS 475 HD2 -0.08 0.04 0.08 -0.04 1.69 1.69 1h4sA1 LYS 475 HD3 -0.06 -0.09 0.03 -0.04 1.68 1.52 1h4sA1 LYS 475 HE2 -0.02 0.08 0.09 -0.04 2.99 3.09 1h4sA1 LYS 475 HE3 -0.05 0.20 0.09 -0.04 2.99 3.18 1h4sA1 ALA 476 H -0.01 0.20 0.20 -0.55 8.40 8.24 1h4sA1 ALA 476 HA -0.05 0.19 1.11 -0.75 4.34 4.84 1h4sA1 ALA 476 HB3 0.06 -0.03 -0.10 -0.04 1.41 1.30 1h4sA1 TYR 477 H 0.15 0.59 0.18 -0.55 8.29 8.65 1h4sA1 TYR 477 HA 0.00 0.15 0.40 -0.75 4.56 4.36 1h4sA1 TYR 477 HB2 0.00 0.05 0.12 -0.04 3.06 3.20 1h4sA1 TYR 477 HB3 0.00 -0.01 0.03 -0.04 2.98 2.96 1h4sA1 TYR 477 HD2 -0.03 0.06 -0.16 -0.04 7.15 6.99 1h4sA1 TYR 477 HE2 -0.04 -0.03 -0.10 -0.04 6.85 6.63