============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 3 0.840 80.843 87.467 52.023 -99.200 -91.000 TRP 39 1.040 62.056 73.391 41.458 -99.200 -91.000 TRP6 39 1.020 63.900 72.031 41.995 -99.200 -91.000 TYR 46 0.840 50.932 78.990 35.328 -99.200 -91.000 TYR 56 0.840 47.247 69.515 47.551 -99.200 -91.000 PHE 57 1.000 42.105 64.195 43.013 -99.200 -91.000 HIS 60 0.900 47.675 64.384 47.773 -99.200 -91.000 PHE 63 1.000 56.307 61.763 44.520 -99.200 -91.000 PHE 74 1.000 57.961 56.032 40.716 -99.200 -91.000 HIS 84 0.900 65.836 60.387 51.687 -99.200 -91.000 PHE 85 1.000 60.221 61.466 42.766 -99.200 -91.000 TYR 88 0.840 57.899 73.049 46.019 -99.200 -91.000 PHE 96 1.000 55.805 66.464 40.613 -99.200 -91.000 TYR 97 0.840 62.698 68.208 46.264 -99.200 -91.000 PHE 149 1.000 51.221 84.329 55.450 -99.200 -91.000 TYR 151 0.840 39.909 82.752 55.729 -99.200 -91.000 HIS 153 0.900 48.387 84.677 48.892 -99.200 -91.000 PHE 157 1.000 47.541 89.170 44.971 -99.200 -91.000 HIS 175 0.900 31.115 66.519 42.369 -99.200 -91.000 TYR 184 0.840 47.518 71.077 36.435 -99.200 -91.000 HIS 188 0.900 48.389 74.126 33.143 -99.200 -91.000 PHE 189 1.000 52.803 68.355 35.758 -99.200 -91.000 HIS 204 0.900 75.544 71.352 32.120 -99.200 -91.000 HIS 214 0.900 66.439 58.421 30.220 -99.200 -91.000 PHE 215 1.000 63.372 65.218 31.675 -99.200 -91.000 PHE 220 1.000 55.558 67.154 15.254 -99.200 -91.000 TYR 222 0.840 51.766 79.628 16.632 -99.200 -91.000 PHE 235 1.000 47.161 94.620 47.257 -99.200 -91.000 HIS 251 0.900 47.729 82.688 63.707 -99.200 -91.000 TRP 261 1.040 59.418 85.590 41.541 -99.200 -91.000 TRP6 261 1.020 60.714 85.218 43.477 -99.200 -91.000 HIS 270 0.900 63.523 89.668 49.854 -99.200 -91.000 TYR 279 0.840 59.786 87.789 70.502 -99.200 -91.000 PHE 283 1.000 63.436 84.611 67.795 -99.200 -91.000 HIS 288 0.900 69.427 93.379 76.896 -99.200 -91.000 HIS 300 0.900 55.494 97.907 76.307 -99.200 -91.000 HIS 304 0.900 51.202 83.615 72.495 -99.200 -91.000 PHE 306 1.000 57.998 90.806 64.968 -99.200 -91.000 PHE 309 1.000 53.765 88.818 54.404 -99.200 -91.000 TYR 313 0.840 52.548 84.930 44.269 -99.200 -91.000 PHE 319 1.000 57.655 94.986 52.284 -99.200 -91.000 PHE 321 1.000 52.589 94.078 60.060 -99.200 -91.000 HIS 322 0.900 51.107 85.083 60.844 -99.200 -91.000 PHE 323 1.000 49.678 91.297 64.865 -99.200 -91.000 PHE 335 1.000 50.499 102.972 68.401 -99.200 -91.000 TRP 341 1.040 55.491 97.742 57.316 -99.200 -91.000 TRP6 341 1.020 53.491 97.341 56.132 -99.200 -91.000 HIS 359 0.900 68.783 88.494 59.671 -99.200 -91.000 HIS 381 0.900 68.371 82.294 41.639 -99.200 -91.000 TYR 385 0.840 65.100 86.635 40.871 -99.200 -91.000 TRP 394 1.040 70.834 86.759 45.093 -99.200 -91.000 TRP6 394 1.020 69.397 88.275 43.986 -99.200 -91.000 TYR 413 0.840 57.375 98.697 45.518 -99.200 -91.000 TYR 415 0.840 53.649 108.453 53.943 -99.200 -91.000 TYR 433 0.840 41.234 98.949 54.895 -99.200 -91.000 TYR 441 0.840 47.554 109.078 56.796 -99.200 -91.000 TRP 442 1.040 52.507 113.228 60.721 -99.200 -91.000 TRP6 442 1.020 54.537 113.918 59.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1lA1 ALA 2 HA 0.01 -0.04 0.15 -0.75 4.34 3.71 3h1lA1 ALA 2 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 3h1lA1 THR 3 H 0.03 0.11 0.06 -0.55 8.28 7.92 3h1lA1 THR 3 HA 0.06 0.04 0.28 -0.75 4.39 4.01 3h1lA1 THR 3 HB 0.07 -0.06 0.05 -0.04 4.32 4.34 3h1lA1 THR 3 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 3h1lA1 TYR 4 H 0.18 0.14 0.13 -0.55 8.29 8.18 3h1lA1 TYR 4 HA 0.01 0.11 0.39 -0.75 4.56 4.31 3h1lA1 TYR 4 HB2 0.01 0.06 0.14 -0.04 3.06 3.24 3h1lA1 TYR 4 HB3 0.01 -0.12 0.18 -0.04 2.98 3.01 3h1lA1 TYR 4 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.08 3h1lA1 TYR 4 HE2 0.02 0.04 -0.07 -0.04 6.85 6.80 3h1lA1 ALA 5 H 0.18 0.08 -0.10 -0.55 8.40 8.02 3h1lA1 ALA 5 HA -0.18 0.05 0.27 -0.75 4.34 3.72 3h1lA1 ALA 5 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3h1lA1 GLN 6 H -0.03 0.26 -0.41 -0.55 8.47 7.75 3h1lA1 GLN 6 HA -0.05 0.03 0.60 -0.75 4.36 4.18 3h1lA1 GLN 6 HB2 -0.01 0.15 0.03 -0.04 2.15 2.28 3h1lA1 GLN 6 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.92 3h1lA1 GLN 6 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.32 3h1lA1 GLN 6 HG3 -0.01 -0.11 -0.05 -0.04 2.39 2.17 3h1lA1 GLN 6 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 3h1lA1 GLN 6 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 3h1lA1 THR 7 H -0.03 0.52 0.15 -0.55 8.28 8.36 3h1lA1 THR 7 HA -0.03 -0.03 0.34 -0.75 4.39 3.92 3h1lA1 THR 7 HB -0.01 -0.06 0.09 -0.04 4.32 4.31 3h1lA1 THR 7 HG23 0.01 0.05 0.07 -0.04 1.22 1.31 3h1lA1 LEU 8 H -0.17 0.28 -1.00 -0.55 8.37 6.93 3h1lA1 LEU 8 HA -0.11 0.03 0.48 -0.75 4.35 4.00 3h1lA1 LEU 8 HB2 -0.26 0.33 -0.02 -0.04 1.64 1.65 3h1lA1 LEU 8 HB3 -0.16 -0.12 -0.12 -0.04 1.64 1.19 3h1lA1 LEU 8 HG -0.79 -0.01 -0.23 -0.04 1.64 0.57 3h1lA1 LEU 8 HD13 -0.44 -0.01 -0.15 -0.04 0.93 0.29 3h1lA1 LEU 8 HD23 -0.10 -0.03 -0.13 -0.04 0.89 0.60 3h1lA1 GLN 9 H -0.08 0.48 0.15 -0.55 8.47 8.47 3h1lA1 GLN 9 HA -0.05 0.05 0.65 -0.75 4.36 4.25 3h1lA1 GLN 9 HB2 -0.04 -0.02 0.12 -0.04 2.15 2.17 3h1lA1 GLN 9 HB3 -0.05 -0.06 0.11 -0.04 2.02 1.98 3h1lA1 GLN 9 HG2 -0.06 0.13 0.34 -0.04 2.40 2.77 3h1lA1 GLN 9 HG3 -0.04 0.03 0.06 -0.04 2.39 2.40 3h1lA1 GLN 9 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 3h1lA1 GLN 9 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 3h1lA1 ASN 10 H -0.05 0.23 -0.39 -0.55 8.53 7.78 3h1lA1 ASN 10 HA -0.03 0.06 0.50 -0.75 4.76 4.54 3h1lA1 ASN 10 HB2 -0.03 0.06 0.05 -0.04 2.88 2.92 3h1lA1 ASN 10 HB3 -0.02 -0.03 -0.10 -0.04 2.79 2.61 3h1lA1 ASN 10 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 3h1lA1 ASN 10 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 3h1lA1 ILE 11 H -0.04 0.18 -0.16 -0.55 8.25 7.69 3h1lA1 ILE 11 HA -0.02 -0.01 0.35 -0.75 4.18 3.75 3h1lA1 ILE 11 HB -0.04 -0.04 0.02 -0.04 1.89 1.80 3h1lA1 ILE 11 HG12 -0.02 -0.03 0.13 -0.04 1.49 1.53 3h1lA1 ILE 11 HG13 -0.04 0.12 0.19 -0.04 1.21 1.44 3h1lA1 ILE 11 HG23 -0.03 0.01 0.01 -0.04 0.93 0.88 3h1lA1 ILE 11 HD13 -0.02 -0.04 0.10 -0.04 0.88 0.87 3h1lA1 PRO 12 HA -0.03 0.01 0.57 -0.51 4.44 4.49 3h1lA1 PRO 12 HB2 -0.03 -0.02 0.17 -0.04 2.28 2.36 3h1lA1 PRO 12 HB3 -0.02 -0.01 0.24 -0.04 2.02 2.18 3h1lA1 PRO 12 HG2 -0.02 -0.09 0.14 -0.04 2.03 2.01 3h1lA1 PRO 12 HG3 -0.02 0.30 0.23 -0.04 2.03 2.50 3h1lA1 PRO 12 HD2 -0.02 -0.01 0.25 -0.04 3.68 3.85 3h1lA1 PRO 12 HD3 -0.02 0.11 0.22 -0.04 3.65 3.93 3h1lA1 GLU 13 H -0.04 0.06 0.23 -0.55 8.60 8.31 3h1lA1 GLU 13 HA -0.06 0.04 0.39 -0.75 4.29 3.91 3h1lA1 GLU 13 HB2 -0.05 0.04 0.17 -0.04 2.09 2.21 3h1lA1 GLU 13 HB3 -0.05 -0.05 0.07 -0.04 1.99 1.91 3h1lA1 GLU 13 HG2 -0.07 0.09 0.02 -0.04 2.34 2.34 3h1lA1 GLU 13 HG3 -0.06 -0.03 0.11 -0.04 2.34 2.31 3h1lA1 THR 14 H -0.08 0.09 0.18 -0.55 8.28 7.92 3h1lA1 THR 14 HA -0.09 0.32 0.94 -0.75 4.39 4.80 3h1lA1 THR 14 HB -0.08 -0.06 0.12 -0.04 4.32 4.25 3h1lA1 THR 14 HG23 -0.08 0.02 -0.16 -0.04 1.22 0.96 3h1lA1 ASN 15 H -0.20 0.34 0.35 -0.55 8.53 8.46 3h1lA1 ASN 15 HA -0.18 0.11 0.71 -0.75 4.76 4.65 3h1lA1 ASN 15 HB2 -1.19 -0.08 0.12 -0.04 2.88 1.69 3h1lA1 ASN 15 HB3 -0.59 0.03 0.03 -0.04 2.79 2.22 3h1lA1 ASN 15 HD21 -0.09 0.01 0.07 -0.04 7.03 6.97 3h1lA1 ASN 15 HD22 -0.25 -0.08 0.10 -0.04 7.74 7.47 3h1lA1 VAL 16 H -0.09 0.21 0.26 -0.55 8.24 8.07 3h1lA1 VAL 16 HA 0.02 0.42 1.21 -0.75 4.13 5.03 3h1lA1 VAL 16 HB -0.01 -0.05 0.11 -0.04 2.12 2.12 3h1lA1 VAL 16 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 3h1lA1 VAL 16 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.66 3h1lA1 THR 17 H 0.11 0.71 0.40 -0.55 8.28 8.95 3h1lA1 THR 17 HA 0.06 0.12 0.83 -0.75 4.39 4.65 3h1lA1 THR 17 HB 0.07 0.04 0.06 -0.04 4.32 4.44 3h1lA1 THR 17 HG23 0.27 -0.03 -0.26 -0.04 1.22 1.16 3h1lA1 THR 18 H 0.03 0.17 0.22 -0.55 8.28 8.15 3h1lA1 THR 18 HA 0.03 0.25 1.13 -0.75 4.39 5.05 3h1lA1 THR 18 HB 0.02 0.01 0.04 -0.04 4.32 4.34 3h1lA1 THR 18 HG23 0.01 -0.02 0.01 -0.04 1.22 1.19 3h1lA1 LEU 19 H 0.02 0.41 0.12 -0.55 8.37 8.37 3h1lA1 LEU 19 HA 0.02 0.19 0.79 -0.75 4.35 4.59 3h1lA1 LEU 19 HB2 0.02 -0.16 0.09 -0.04 1.64 1.55 3h1lA1 LEU 19 HB3 0.03 -0.05 0.22 -0.04 1.64 1.80 3h1lA1 LEU 19 HG 0.05 0.05 -0.08 -0.04 1.64 1.62 3h1lA1 LEU 19 HD13 0.08 0.02 -0.06 -0.04 0.93 0.93 3h1lA1 LEU 19 HD23 0.04 -0.03 -0.29 -0.04 0.89 0.57 3h1lA1 ASP 20 H 0.01 0.15 0.19 -0.55 8.40 8.20 3h1lA1 ASP 20 HA -0.00 0.19 0.55 -0.75 4.63 4.61 3h1lA1 ASP 20 HB2 -0.02 0.01 0.10 -0.04 2.71 2.77 3h1lA1 ASP 20 HB3 -0.02 0.05 0.08 -0.04 2.70 2.76 3h1lA1 ASN 21 H 0.01 -0.01 -0.02 -0.55 8.53 7.96 3h1lA1 ASN 21 HA -0.01 0.13 0.44 -0.75 4.76 4.57 3h1lA1 ASN 21 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.79 3h1lA1 ASN 21 HB3 0.01 0.26 0.02 -0.04 2.79 3.03 3h1lA1 ASN 21 HD21 0.02 0.10 -0.01 -0.04 7.03 7.10 3h1lA1 ASN 21 HD22 0.00 -0.03 -0.06 -0.04 7.74 7.62 3h1lA1 GLY 22 H 0.00 0.02 -0.50 -0.55 8.43 7.41 3h1lA1 GLY 22 HA2 0.00 0.08 0.20 -0.51 4.01 3.79 3h1lA1 GLY 22 HA3 -0.00 0.24 0.77 -0.51 4.01 4.52 3h1lA1 LEU 23 H -0.02 -0.09 -0.33 -0.55 8.37 7.38 3h1lA1 LEU 23 HA -0.06 0.45 0.29 -0.75 4.35 4.28 3h1lA1 LEU 23 HB2 -0.11 -0.06 0.02 -0.04 1.64 1.45 3h1lA1 LEU 23 HB3 -0.03 -0.12 -0.04 -0.04 1.64 1.41 3h1lA1 LEU 23 HG -0.11 0.07 -0.13 -0.04 1.64 1.44 3h1lA1 LEU 23 HD13 -0.40 0.03 -0.12 -0.04 0.93 0.40 3h1lA1 LEU 23 HD23 -0.20 -0.02 -0.12 -0.04 0.89 0.50 3h1lA1 ARG 24 H -0.03 0.30 0.24 -0.55 8.46 8.42 3h1lA1 ARG 24 HA 0.02 0.17 1.09 -0.75 4.34 4.86 3h1lA1 ARG 24 HB2 0.01 0.04 0.21 -0.04 1.90 2.12 3h1lA1 ARG 24 HB3 0.02 -0.05 0.01 -0.04 1.80 1.75 3h1lA1 ARG 24 HG2 0.02 -0.10 -0.02 -0.04 1.67 1.52 3h1lA1 ARG 24 HG3 0.01 0.29 -0.13 -0.04 1.67 1.79 3h1lA1 ARG 24 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.11 3h1lA1 ARG 24 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 3h1lA1 VAL 25 H 0.06 0.78 0.42 -0.55 8.24 8.95 3h1lA1 VAL 25 HA 0.09 0.32 1.16 -0.75 4.13 4.95 3h1lA1 VAL 25 HB 0.09 -0.02 0.10 -0.04 2.12 2.25 3h1lA1 VAL 25 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.89 3h1lA1 VAL 25 HG23 0.10 -0.01 -0.16 -0.04 0.95 0.84 3h1lA1 ALA 26 H 0.11 0.61 0.41 -0.55 8.40 8.98 3h1lA1 ALA 26 HA 0.09 0.25 0.78 -0.75 4.34 4.70 3h1lA1 ALA 26 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.31 3h1lA1 SER 27 H -0.06 0.35 0.36 -0.55 8.46 8.57 3h1lA1 SER 27 HA 0.01 0.19 0.74 -0.75 4.49 4.68 3h1lA1 SER 27 HB2 0.05 0.03 0.02 -0.04 3.95 4.01 3h1lA1 SER 27 HB3 0.11 0.04 -0.24 -0.04 3.93 3.80 3h1lA1 GLU 28 H -0.00 0.37 0.40 -0.55 8.60 8.82 3h1lA1 GLU 28 HA -0.04 0.25 0.95 -0.75 4.29 4.69 3h1lA1 GLU 28 HB2 -0.05 0.03 -0.00 -0.04 2.09 2.02 3h1lA1 GLU 28 HB3 -0.03 -0.10 0.20 -0.04 1.99 2.02 3h1lA1 GLU 28 HG2 -0.02 -0.11 -0.23 -0.04 2.34 1.94 3h1lA1 GLU 28 HG3 -0.03 0.21 0.01 -0.04 2.34 2.49 3h1lA1 GLU 29 H -0.02 0.22 0.20 -0.55 8.60 8.46 3h1lA1 GLU 29 HA 0.01 0.22 0.99 -0.75 4.29 4.76 3h1lA1 GLU 29 HB2 0.02 -0.09 0.19 -0.04 2.09 2.17 3h1lA1 GLU 29 HB3 0.00 -0.02 0.19 -0.04 1.99 2.12 3h1lA1 GLU 29 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 3h1lA1 GLU 29 HG3 0.02 0.04 0.31 -0.04 2.34 2.67 3h1lA1 SER 30 H 0.01 0.87 0.42 -0.55 8.46 9.20 3h1lA1 SER 30 HA -0.00 0.22 0.85 -0.75 4.49 4.81 3h1lA1 SER 30 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 3h1lA1 SER 30 HB3 -0.00 0.10 -0.04 -0.04 3.93 3.95 3h1lA1 SER 31 H 0.00 0.18 0.11 -0.55 8.46 8.21 3h1lA1 SER 31 HA 0.00 0.19 0.63 -0.75 4.49 4.56 3h1lA1 SER 31 HB2 0.00 0.02 0.18 -0.04 3.95 4.11 3h1lA1 SER 31 HB3 0.00 0.03 0.08 -0.04 3.93 3.99 3h1lA1 GLN 32 H 0.01 -0.05 -0.63 -0.55 8.47 7.26 3h1lA1 GLN 32 HA 0.01 0.11 0.50 -0.75 4.36 4.22 3h1lA1 GLN 32 HB2 0.01 -0.03 0.09 -0.04 2.15 2.17 3h1lA1 GLN 32 HB3 0.01 -0.06 0.17 -0.04 2.02 2.09 3h1lA1 GLN 32 HG2 0.01 0.01 -0.00 -0.04 2.40 2.38 3h1lA1 GLN 32 HG3 0.01 -0.23 0.02 -0.04 2.39 2.15 3h1lA1 GLN 32 HE21 0.01 0.03 -0.01 -0.04 6.97 6.97 3h1lA1 GLN 32 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 3h1lA1 PRO 33 HA -0.00 0.11 0.53 -0.51 4.44 4.57 3h1lA1 PRO 33 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.30 3h1lA1 PRO 33 HB3 -0.00 0.07 0.17 -0.04 2.02 2.22 3h1lA1 PRO 33 HG2 -0.00 -0.04 0.13 -0.04 2.03 2.08 3h1lA1 PRO 33 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 3h1lA1 PRO 33 HD2 0.00 0.02 0.29 -0.04 3.68 3.96 3h1lA1 PRO 33 HD3 0.00 0.24 0.30 -0.04 3.65 4.16 3h1lA1 THR 34 H 0.00 0.06 -0.11 -0.55 8.28 7.68 3h1lA1 THR 34 HA -0.01 -0.05 0.96 -0.75 4.39 4.54 3h1lA1 THR 34 HB -0.01 0.00 0.02 -0.04 4.32 4.29 3h1lA1 THR 34 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.16 3h1lA1 CYS 35 H 0.00 0.72 0.34 -0.55 8.50 9.02 3h1lA1 CYS 35 HA 0.03 0.02 0.57 -0.75 4.58 4.44 3h1lA1 CYS 35 HB2 0.03 0.13 0.12 -0.04 2.97 3.21 3h1lA1 CYS 35 HB3 0.02 -0.03 -0.17 -0.04 2.97 2.75 3h1lA1 THR 36 H 0.06 0.52 0.34 -0.55 8.28 8.65 3h1lA1 THR 36 HA 0.08 0.26 1.10 -0.75 4.39 5.08 3h1lA1 THR 36 HB 0.11 0.01 -0.11 -0.04 4.32 4.29 3h1lA1 THR 36 HG23 0.23 0.03 -0.23 -0.04 1.22 1.21 3h1lA1 VAL 37 H 0.09 0.72 0.41 -0.55 8.24 8.91 3h1lA1 VAL 37 HA 0.16 0.29 1.12 -0.75 4.13 4.95 3h1lA1 VAL 37 HB 0.09 0.07 0.06 -0.04 2.12 2.29 3h1lA1 VAL 37 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 3h1lA1 VAL 37 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 3h1lA1 GLY 38 H 0.25 0.84 0.48 -0.55 8.43 9.45 3h1lA1 GLY 38 HA2 0.05 0.04 0.78 -0.51 4.01 4.37 3h1lA1 GLY 38 HA3 -0.06 0.01 0.48 -0.51 4.01 3.93 3h1lA1 VAL 39 H -0.03 0.49 0.36 -0.55 8.24 8.50 3h1lA1 VAL 39 HA 0.12 0.35 1.06 -0.75 4.13 4.91 3h1lA1 VAL 39 HB 0.08 -0.04 -0.04 -0.04 2.12 2.08 3h1lA1 VAL 39 HG13 0.04 -0.00 0.10 -0.04 0.97 1.07 3h1lA1 VAL 39 HG23 -0.13 0.00 -0.25 -0.04 0.95 0.53 3h1lA1 TRP 40 H 0.35 0.72 0.33 -0.55 7.97 8.83 3h1lA1 TRP 40 HA -0.05 0.08 0.90 -0.75 4.62 4.80 3h1lA1 TRP 40 HB2 -0.02 0.06 0.23 -0.04 3.23 3.46 3h1lA1 TRP 40 HB3 -0.02 0.10 -0.02 -0.04 3.23 3.24 3h1lA1 TRP 40 HD1 0.00 0.10 -0.17 -0.04 7.22 7.12 3h1lA1 TRP 40 HE1 0.10 -0.03 -0.15 -0.04 10.20 10.08 3h1lA1 TRP 40 HE3 0.01 0.14 -0.04 -0.04 7.59 7.66 3h1lA1 TRP 40 HZ2 -0.22 -0.02 -0.18 -0.04 7.44 6.97 3h1lA1 TRP 40 HZ3 0.01 0.02 -0.12 -0.04 7.13 7.00 3h1lA1 TRP 40 HH2 -0.20 -0.06 -0.33 -0.04 7.19 6.55 3h1lA1 ILE 41 H -0.10 0.18 0.06 -0.55 8.25 7.84 3h1lA1 ILE 41 HA -0.00 0.30 0.75 -0.75 4.18 4.47 3h1lA1 ILE 41 HB -0.06 -0.13 0.04 -0.04 1.89 1.70 3h1lA1 ILE 41 HG12 -0.18 -0.00 -0.20 -0.04 1.49 1.06 3h1lA1 ILE 41 HG13 -0.16 0.02 -0.09 -0.04 1.21 0.93 3h1lA1 ILE 41 HG23 -0.00 0.01 -0.24 -0.04 0.93 0.66 3h1lA1 ILE 41 HD13 -0.76 -0.01 -0.08 -0.04 0.88 -0.01 3h1lA1 GLY 42 H 0.01 0.78 0.28 -0.55 8.43 8.95 3h1lA1 GLY 42 HA2 0.08 -0.01 0.55 -0.51 4.01 4.13 3h1lA1 GLY 42 HA3 0.04 0.14 0.43 -0.51 4.01 4.10 3h1lA1 ALA 43 H 0.02 0.22 -0.03 -0.55 8.40 8.06 3h1lA1 ALA 43 HA -0.95 0.04 0.45 -0.75 4.34 3.12 3h1lA1 ALA 43 HB3 -0.28 0.07 -0.12 -0.04 1.41 1.04 3h1lA1 GLY 44 H 0.54 0.12 0.01 -0.55 8.43 8.56 3h1lA1 GLY 44 HA2 0.17 0.25 0.86 -0.51 4.01 4.78 3h1lA1 GLY 44 HA3 0.18 -0.07 -0.05 -0.51 4.01 3.55 3h1lA1 SER 45 H 0.08 0.23 0.41 -0.55 8.46 8.63 3h1lA1 SER 45 HA 0.07 0.06 0.83 -0.75 4.49 4.70 3h1lA1 SER 45 HB2 -0.00 0.09 -0.02 -0.04 3.95 3.98 3h1lA1 SER 45 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 3h1lA1 ARG 46 H 0.01 0.81 0.34 -0.55 8.46 9.07 3h1lA1 ARG 46 HA -0.09 0.14 0.26 -0.75 4.34 3.89 3h1lA1 ARG 46 HB2 -0.22 -0.08 -0.04 -0.04 1.90 1.51 3h1lA1 ARG 46 HB3 -0.26 -0.00 0.01 -0.04 1.80 1.51 3h1lA1 ARG 46 HG2 -0.33 0.09 -0.23 -0.04 1.67 1.16 3h1lA1 ARG 46 HG3 -0.19 -0.08 -0.05 -0.04 1.67 1.30 3h1lA1 ARG 46 HD2 -0.32 -0.07 -0.07 -0.04 3.22 2.71 3h1lA1 ARG 46 HD3 -0.33 0.02 -0.08 -0.04 3.22 2.79 3h1lA1 TYR 47 H 0.16 -0.07 -0.57 -0.55 8.29 7.27 3h1lA1 TYR 47 HA -0.00 0.15 0.44 -0.75 4.56 4.40 3h1lA1 TYR 47 HB2 -0.22 0.01 -0.10 -0.04 3.06 2.71 3h1lA1 TYR 47 HB3 -0.27 0.06 0.00 -0.04 2.98 2.73 3h1lA1 TYR 47 HD2 0.02 -0.28 0.03 -0.04 7.15 6.88 3h1lA1 TYR 47 HE2 0.04 0.00 -0.12 -0.04 6.85 6.74 3h1lA1 GLU 48 H 0.09 0.28 -0.54 -0.55 8.60 7.88 3h1lA1 GLU 48 HA 0.18 0.02 0.51 -0.75 4.29 4.25 3h1lA1 GLU 48 HB2 0.06 0.14 0.04 -0.04 2.09 2.30 3h1lA1 GLU 48 HB3 0.10 -0.09 -0.12 -0.04 1.99 1.84 3h1lA1 GLU 48 HG2 0.21 -0.05 0.09 -0.04 2.34 2.55 3h1lA1 GLU 48 HG3 0.14 0.08 0.25 -0.04 2.34 2.77 3h1lA1 ASN 49 H 0.10 -0.04 0.05 -0.55 8.53 8.09 3h1lA1 ASN 49 HA 0.05 0.31 0.71 -0.75 4.76 5.07 3h1lA1 ASN 49 HB2 0.04 0.05 0.15 -0.04 2.88 3.08 3h1lA1 ASN 49 HB3 0.07 0.13 0.05 -0.04 2.79 3.00 3h1lA1 ASN 49 HD21 0.04 -0.01 0.01 -0.04 7.03 7.02 3h1lA1 ASN 49 HD22 0.04 0.15 0.03 -0.04 7.74 7.92 3h1lA1 GLU 50 H 0.03 0.19 0.12 -0.55 8.60 8.39 3h1lA1 GLU 50 HA 0.03 0.16 0.44 -0.75 4.29 4.16 3h1lA1 GLU 50 HB2 0.02 0.09 0.07 -0.04 2.09 2.24 3h1lA1 GLU 50 HB3 0.02 -0.02 0.11 -0.04 1.99 2.07 3h1lA1 GLU 50 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 3h1lA1 GLU 50 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 3h1lA1 LYS 51 H 0.04 0.07 -0.10 -0.55 8.42 7.87 3h1lA1 LYS 51 HA 0.03 0.19 0.64 -0.75 4.32 4.43 3h1lA1 LYS 51 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 3h1lA1 LYS 51 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 3h1lA1 LYS 51 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 3h1lA1 LYS 51 HG3 0.02 -0.08 -0.03 -0.04 1.46 1.34 3h1lA1 LYS 51 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 3h1lA1 LYS 51 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 3h1lA1 LYS 51 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3h1lA1 LYS 51 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3h1lA1 ASN 52 H 0.05 0.07 -0.34 -0.55 8.53 7.77 3h1lA1 ASN 52 HA 0.04 0.26 0.76 -0.75 4.76 5.06 3h1lA1 ASN 52 HB2 0.07 0.01 0.07 -0.04 2.88 2.99 3h1lA1 ASN 52 HB3 0.07 0.01 -0.09 -0.04 2.79 2.73 3h1lA1 ASN 52 HD21 0.27 0.12 0.01 -0.04 7.03 7.39 3h1lA1 ASN 52 HD22 0.21 0.06 -0.02 -0.04 7.74 7.95 3h1lA1 ASN 53 H 0.04 0.19 -0.41 -0.55 8.53 7.80 3h1lA1 ASN 53 HA 0.03 0.05 0.40 -0.75 4.76 4.48 3h1lA1 ASN 53 HB2 0.02 0.17 0.10 -0.04 2.88 3.14 3h1lA1 ASN 53 HB3 0.02 -0.18 0.11 -0.04 2.79 2.70 3h1lA1 ASN 53 HD21 -0.01 0.20 -0.04 -0.04 7.03 7.13 3h1lA1 ASN 53 HD22 0.01 -0.09 0.09 -0.04 7.74 7.71 3h1lA1 GLY 54 H -0.01 0.09 0.22 -0.55 8.43 8.19 3h1lA1 GLY 54 HA2 0.00 0.16 0.13 -0.51 4.01 3.79 3h1lA1 GLY 54 HA3 0.02 0.28 0.60 -0.51 4.01 4.41 3h1lA1 ALA 55 H -0.11 0.23 0.15 -0.55 8.40 8.13 3h1lA1 ALA 55 HA -0.07 0.15 0.61 -0.75 4.34 4.27 3h1lA1 ALA 55 HB3 -0.32 0.03 0.04 -0.04 1.41 1.12 3h1lA1 GLY 56 H -0.55 0.17 0.10 -0.55 8.43 7.59 3h1lA1 GLY 56 HA2 -0.59 0.12 0.26 -0.51 4.01 3.29 3h1lA1 GLY 56 HA3 -0.15 0.16 0.23 -0.51 4.01 3.74 3h1lA1 TYR 57 H 0.01 -0.06 -1.11 -0.55 8.29 6.58 3h1lA1 TYR 57 HA -0.04 0.14 0.64 -0.75 4.56 4.55 3h1lA1 TYR 57 HB2 -0.07 0.09 -0.16 -0.04 3.06 2.88 3h1lA1 TYR 57 HB3 -0.12 0.15 -0.08 -0.04 2.98 2.89 3h1lA1 TYR 57 HD2 -0.14 0.07 -0.10 -0.04 7.15 6.93 3h1lA1 TYR 57 HE2 -0.10 0.01 -0.04 -0.04 6.85 6.67 3h1lA1 PHE 58 H 0.10 0.26 -0.17 -0.55 8.34 7.98 3h1lA1 PHE 58 HA -0.22 0.04 0.39 -0.75 4.62 4.08 3h1lA1 PHE 58 HB2 -0.08 0.37 0.28 -0.04 3.15 3.67 3h1lA1 PHE 58 HB3 -0.11 -0.05 0.02 -0.04 3.06 2.88 3h1lA1 PHE 58 HD2 -0.05 -0.02 0.07 -0.04 7.28 7.24 3h1lA1 PHE 58 HE2 -0.02 0.07 0.02 -0.04 7.38 7.41 3h1lA1 PHE 58 HZ -0.02 0.07 -0.02 -0.04 7.32 7.31 3h1lA1 VAL 59 H -0.02 0.47 -0.51 -0.55 8.24 7.63 3h1lA1 VAL 59 HA 0.03 0.06 0.53 -0.75 4.13 4.00 3h1lA1 VAL 59 HB -0.09 0.07 -0.06 -0.04 2.12 2.00 3h1lA1 VAL 59 HG13 0.19 0.01 -0.26 -0.04 0.97 0.88 3h1lA1 VAL 59 HG23 -0.10 -0.01 -0.10 -0.04 0.95 0.70 3h1lA1 GLU 60 H 0.03 0.30 -0.24 -0.55 8.60 8.15 3h1lA1 GLU 60 HA 0.21 0.02 0.27 -0.75 4.29 4.04 3h1lA1 GLU 60 HB2 0.03 0.18 0.15 -0.04 2.09 2.41 3h1lA1 GLU 60 HB3 -0.11 0.08 0.02 -0.04 1.99 1.94 3h1lA1 GLU 60 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.27 3h1lA1 GLU 60 HG3 -0.18 0.04 -0.08 -0.04 2.34 2.08 3h1lA1 HIS 61 H 0.04 0.16 -1.02 -0.55 8.41 7.04 3h1lA1 HIS 61 HA -0.10 0.12 0.60 -0.75 4.63 4.49 3h1lA1 HIS 61 HB2 -0.13 0.13 -0.01 -0.04 3.26 3.21 3h1lA1 HIS 61 HB3 -0.08 -0.06 -0.07 -0.04 3.20 2.94 3h1lA1 HIS 61 HD2 -0.18 -0.03 0.01 -0.04 6.97 6.73 3h1lA1 HIS 61 HE1 -0.25 -0.03 -0.05 -0.04 7.75 7.38 3h1lA1 LEU 62 H 0.05 0.46 -0.09 -0.55 8.37 8.25 3h1lA1 LEU 62 HA 0.02 0.09 0.85 -0.75 4.35 4.55 3h1lA1 LEU 62 HB2 0.02 0.13 0.10 -0.04 1.64 1.85 3h1lA1 LEU 62 HB3 -0.01 -0.12 0.12 -0.04 1.64 1.59 3h1lA1 LEU 62 HG 0.18 0.12 -0.06 -0.04 1.64 1.83 3h1lA1 LEU 62 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.84 3h1lA1 LEU 62 HD23 0.07 0.00 -0.09 -0.04 0.89 0.83 3h1lA1 ALA 63 H -0.17 0.36 -0.26 -0.55 8.40 7.79 3h1lA1 ALA 63 HA -0.29 0.11 0.37 -0.75 4.34 3.77 3h1lA1 ALA 63 HB3 -0.66 0.03 -0.04 -0.04 1.41 0.69 3h1lA1 PHE 64 H -0.09 0.04 -0.78 -0.55 8.34 6.96 3h1lA1 PHE 64 HA 0.10 0.21 0.84 -0.75 4.62 5.01 3h1lA1 PHE 64 HB2 -0.08 0.08 -0.08 -0.04 3.15 3.02 3h1lA1 PHE 64 HB3 -0.04 -0.03 0.06 -0.04 3.06 3.00 3h1lA1 PHE 64 HD2 -0.22 0.05 -0.05 -0.04 7.28 7.02 3h1lA1 PHE 64 HE2 -1.82 -0.03 -0.10 -0.04 7.38 5.38 3h1lA1 PHE 64 HZ -0.40 -0.08 -0.22 -0.04 7.32 6.57 3h1lA1 LYS 65 H 0.02 0.29 -0.14 -0.55 8.42 8.04 3h1lA1 LYS 65 HA 0.10 0.13 0.74 -0.75 4.32 4.53 3h1lA1 LYS 65 HB2 0.02 0.06 0.22 -0.04 1.87 2.12 3h1lA1 LYS 65 HB3 0.03 -0.10 0.27 -0.04 1.79 1.95 3h1lA1 LYS 65 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 3h1lA1 LYS 65 HG3 0.04 -0.04 0.07 -0.04 1.46 1.48 3h1lA1 LYS 65 HD2 0.10 -0.07 -0.47 -0.04 1.69 1.20 3h1lA1 LYS 65 HD3 0.04 0.25 0.11 -0.04 1.68 2.03 3h1lA1 LYS 65 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 3h1lA1 LYS 65 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.87 3h1lA1 GLY 66 H 0.00 0.08 -0.76 -0.55 8.43 7.21 3h1lA1 GLY 66 HA2 -0.24 0.09 0.24 -0.51 4.01 3.59 3h1lA1 GLY 66 HA3 -0.04 0.04 0.53 -0.51 4.01 4.03 3h1lA1 THR 67 H -0.23 0.44 0.12 -0.55 8.28 8.07 3h1lA1 THR 67 HA -0.16 0.02 0.94 -0.75 4.39 4.44 3h1lA1 THR 67 HB -0.13 0.22 0.18 -0.04 4.32 4.55 3h1lA1 THR 67 HG23 -0.46 0.00 -0.19 -0.04 1.22 0.53 3h1lA1 LYS 68 H -0.07 0.38 0.20 -0.55 8.42 8.38 3h1lA1 LYS 68 HA -0.03 0.09 0.53 -0.75 4.32 4.15 3h1lA1 LYS 68 HB2 -0.03 -0.03 0.15 -0.04 1.87 1.93 3h1lA1 LYS 68 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 3h1lA1 LYS 68 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 3h1lA1 LYS 68 HG3 -0.04 0.12 -0.13 -0.04 1.46 1.37 3h1lA1 LYS 68 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3h1lA1 LYS 68 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 3h1lA1 LYS 68 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 3h1lA1 LYS 68 HE3 -0.03 0.19 -0.12 -0.04 2.99 2.99 3h1lA1 LYS 69 H -0.03 0.08 0.06 -0.55 8.42 7.97 3h1lA1 LYS 69 HA -0.00 0.09 0.41 -0.75 4.32 4.07 3h1lA1 LYS 69 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 3h1lA1 LYS 69 HB3 0.01 0.03 -0.03 -0.04 1.79 1.75 3h1lA1 LYS 69 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 3h1lA1 LYS 69 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 3h1lA1 LYS 69 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 3h1lA1 LYS 69 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3h1lA1 LYS 69 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 3h1lA1 LYS 69 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3h1lA1 ARG 70 H -0.03 0.01 -0.36 -0.55 8.46 7.52 3h1lA1 ARG 70 HA 0.03 0.22 0.79 -0.75 4.34 4.62 3h1lA1 ARG 70 HB2 0.10 -0.03 -0.13 -0.04 1.90 1.80 3h1lA1 ARG 70 HB3 0.06 0.07 -0.19 -0.04 1.80 1.70 3h1lA1 ARG 70 HG2 0.00 -0.12 0.04 -0.04 1.67 1.55 3h1lA1 ARG 70 HG3 0.18 -0.03 0.04 -0.04 1.67 1.82 3h1lA1 ARG 70 HD2 0.32 0.02 -0.05 -0.04 3.22 3.46 3h1lA1 ARG 70 HD3 0.16 0.05 -0.12 -0.04 3.22 3.27 3h1lA1 PRO 71 HA 0.00 0.21 0.37 -0.51 4.44 4.51 3h1lA1 PRO 71 HB2 0.02 -0.13 0.14 -0.04 2.28 2.27 3h1lA1 PRO 71 HB3 0.01 0.12 0.13 -0.04 2.02 2.24 3h1lA1 PRO 71 HG2 0.03 -0.16 -0.09 -0.04 2.03 1.77 3h1lA1 PRO 71 HG3 0.02 0.09 0.04 -0.04 2.03 2.13 3h1lA1 PRO 71 HD2 0.03 0.11 0.15 -0.04 3.68 3.93 3h1lA1 PRO 71 HD3 0.01 0.27 0.05 -0.04 3.65 3.95 3h1lA1 CYS 72 H 0.03 0.15 0.15 -0.55 8.50 8.29 3h1lA1 CYS 72 HA 0.11 0.12 0.19 -0.75 4.58 4.25 3h1lA1 CYS 72 HB2 0.04 0.09 0.21 -0.04 2.97 3.27 3h1lA1 CYS 72 HB3 0.04 -0.20 0.23 -0.04 2.97 3.00 3h1lA1 ALA 73 H 0.04 0.14 0.05 -0.55 8.40 8.09 3h1lA1 ALA 73 HA 0.03 0.04 0.34 -0.75 4.34 4.00 3h1lA1 ALA 73 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3h1lA1 ALA 74 H 0.06 0.06 -0.62 -0.55 8.40 7.36 3h1lA1 ALA 74 HA 0.04 0.05 0.40 -0.75 4.34 4.07 3h1lA1 ALA 74 HB3 0.06 0.03 -0.07 -0.04 1.41 1.39 3h1lA1 PHE 75 H 0.21 0.60 -0.06 -0.55 8.34 8.54 3h1lA1 PHE 75 HA 0.03 0.02 0.41 -0.75 4.62 4.33 3h1lA1 PHE 75 HB2 0.03 0.20 0.14 -0.04 3.15 3.48 3h1lA1 PHE 75 HB3 0.03 0.00 0.19 -0.04 3.06 3.24 3h1lA1 PHE 75 HD2 0.06 0.04 -0.03 -0.04 7.28 7.31 3h1lA1 PHE 75 HE2 0.18 0.02 -0.01 -0.04 7.38 7.52 3h1lA1 PHE 75 HZ 0.50 0.02 -0.09 -0.04 7.32 7.71 3h1lA1 GLU 76 H 0.12 0.49 0.03 -0.55 8.60 8.70 3h1lA1 GLU 76 HA -0.18 0.04 0.37 -0.75 4.29 3.76 3h1lA1 GLU 76 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 3h1lA1 GLU 76 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 3h1lA1 GLU 76 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 3h1lA1 GLU 76 HG3 0.11 0.07 0.04 -0.04 2.34 2.52 3h1lA1 LYS 77 H -0.00 0.55 -0.14 -0.55 8.42 8.27 3h1lA1 LYS 77 HA -0.03 -0.06 0.37 -0.75 4.32 3.84 3h1lA1 LYS 77 HB2 -0.00 0.00 0.17 -0.04 1.87 2.00 3h1lA1 LYS 77 HB3 0.00 0.08 0.15 -0.04 1.79 1.99 3h1lA1 LYS 77 HG2 -0.01 -0.00 -0.15 -0.04 1.46 1.25 3h1lA1 LYS 77 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 3h1lA1 LYS 77 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 3h1lA1 LYS 77 HD3 0.00 0.02 -0.05 -0.04 1.68 1.62 3h1lA1 LYS 77 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 3h1lA1 LYS 77 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3h1lA1 GLU 78 H -0.03 0.56 -0.29 -0.55 8.60 8.29 3h1lA1 GLU 78 HA -0.03 -0.03 0.38 -0.75 4.29 3.86 3h1lA1 GLU 78 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 3h1lA1 GLU 78 HB3 -0.02 0.14 0.17 -0.04 1.99 2.24 3h1lA1 GLU 78 HG2 -0.04 -0.01 -0.20 -0.04 2.34 2.04 3h1lA1 GLU 78 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.28 3h1lA1 VAL 79 H -0.16 0.47 -0.28 -0.55 8.24 7.71 3h1lA1 VAL 79 HA -0.13 0.06 0.61 -0.75 4.13 3.92 3h1lA1 VAL 79 HB -0.21 0.06 0.18 -0.04 2.12 2.11 3h1lA1 VAL 79 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.64 3h1lA1 VAL 79 HG23 -0.45 0.07 -0.04 -0.04 0.95 0.49 3h1lA1 GLU 80 H -0.09 0.65 0.19 -0.55 8.60 8.80 3h1lA1 GLU 80 HA -0.04 0.06 0.45 -0.75 4.29 4.01 3h1lA1 GLU 80 HB2 -0.04 0.02 0.15 -0.04 2.09 2.17 3h1lA1 GLU 80 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 3h1lA1 GLU 80 HG2 -0.04 -0.01 0.08 -0.04 2.34 2.33 3h1lA1 GLU 80 HG3 -0.07 0.13 0.10 -0.04 2.34 2.46 3h1lA1 SER 81 H -0.05 0.53 -0.10 -0.55 8.46 8.30 3h1lA1 SER 81 HA -0.03 -0.01 0.35 -0.75 4.49 4.05 3h1lA1 SER 81 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.90 3h1lA1 SER 81 HB3 -0.02 -0.06 0.12 -0.04 3.93 3.92 3h1lA1 MET 82 H -0.06 0.45 -0.67 -0.55 8.47 7.64 3h1lA1 MET 82 HA -0.04 0.15 0.93 -0.75 4.52 4.81 3h1lA1 MET 82 HB2 -0.05 -0.13 0.18 -0.04 2.15 2.10 3h1lA1 MET 82 HB3 -0.05 0.02 0.01 -0.04 2.03 1.97 3h1lA1 MET 82 HG2 -0.07 0.29 0.17 -0.04 2.63 2.97 3h1lA1 MET 82 HG3 -0.08 -0.15 -0.06 -0.04 2.56 2.23 3h1lA1 MET 82 HE3 -0.07 -0.05 -0.04 -0.04 2.10 1.91 3h1lA1 GLY 83 H -0.06 0.66 0.03 -0.55 8.43 8.52 3h1lA1 GLY 83 HA2 -0.08 0.06 0.39 -0.51 4.01 3.88 3h1lA1 GLY 83 HA3 -0.09 -0.05 0.42 -0.51 4.01 3.78 3h1lA1 ALA 84 H -0.09 0.28 -0.06 -0.55 8.40 7.98 3h1lA1 ALA 84 HA -0.16 0.26 0.93 -0.75 4.34 4.62 3h1lA1 ALA 84 HB3 -0.10 -0.03 -0.04 -0.04 1.41 1.19 3h1lA1 HIS 85 H -0.01 0.61 0.35 -0.55 8.41 8.81 3h1lA1 HIS 85 HA -0.05 0.18 1.01 -0.75 4.63 5.02 3h1lA1 HIS 85 HB2 0.01 -0.06 0.28 -0.04 3.26 3.45 3h1lA1 HIS 85 HB3 0.00 0.01 0.03 -0.04 3.20 3.20 3h1lA1 HIS 85 HD2 -0.04 0.16 -0.07 -0.04 6.97 6.98 3h1lA1 HIS 85 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 3h1lA1 PHE 86 H 0.05 0.23 0.11 -0.55 8.34 8.17 3h1lA1 PHE 86 HA -0.15 0.26 1.03 -0.75 4.62 5.00 3h1lA1 PHE 86 HB2 -0.21 -0.04 -0.02 -0.04 3.15 2.84 3h1lA1 PHE 86 HB3 -0.50 0.00 0.05 -0.04 3.06 2.57 3h1lA1 PHE 86 HD2 -0.09 0.01 0.05 -0.04 7.28 7.21 3h1lA1 PHE 86 HE2 0.39 -0.04 -0.17 -0.04 7.38 7.51 3h1lA1 PHE 86 HZ 0.17 0.01 -0.12 -0.04 7.32 7.34 3h1lA1 ASN 87 H 0.18 0.69 0.39 -0.55 8.53 9.25 3h1lA1 ASN 87 HA -0.21 0.05 0.52 -0.75 4.76 4.36 3h1lA1 ASN 87 HB2 -0.15 0.09 0.07 -0.04 2.88 2.86 3h1lA1 ASN 87 HB3 -0.18 -0.05 -0.28 -0.04 2.79 2.24 3h1lA1 ASN 87 HD21 0.08 0.03 0.01 -0.04 7.03 7.11 3h1lA1 ASN 87 HD22 -0.01 -0.01 0.10 -0.04 7.74 7.77 3h1lA1 GLY 88 H 0.08 0.25 0.21 -0.55 8.43 8.43 3h1lA1 GLY 88 HA2 -0.10 0.05 0.52 -0.51 4.01 3.98 3h1lA1 GLY 88 HA3 -0.17 0.16 0.56 -0.51 4.01 4.04 3h1lA1 TYR 89 H -0.56 0.68 0.41 -0.55 8.29 8.26 3h1lA1 TYR 89 HA -0.02 0.10 0.57 -0.75 4.56 4.46 3h1lA1 TYR 89 HB2 0.07 -0.09 0.12 -0.04 3.06 3.12 3h1lA1 TYR 89 HB3 0.08 0.12 -0.22 -0.04 2.98 2.93 3h1lA1 TYR 89 HD2 0.15 -0.03 -0.36 -0.04 7.15 6.87 3h1lA1 TYR 89 HE2 0.23 0.08 -0.17 -0.04 6.85 6.95 3h1lA1 THR 90 H 0.32 0.25 0.14 -0.55 8.28 8.44 3h1lA1 THR 90 HA 0.14 0.10 0.73 -0.75 4.39 4.61 3h1lA1 THR 90 HB 0.04 0.11 -0.10 -0.04 4.32 4.32 3h1lA1 THR 90 HG23 0.27 -0.02 -0.07 -0.04 1.22 1.35 3h1lA1 SER 91 H 0.22 0.28 -0.07 -0.55 8.46 8.35 3h1lA1 SER 91 HA 0.10 0.21 0.85 -0.75 4.49 4.89 3h1lA1 SER 91 HB2 0.13 -0.00 0.12 -0.04 3.95 4.15 3h1lA1 SER 91 HB3 0.21 0.15 -0.03 -0.04 3.93 4.23 3h1lA1 ARG 92 H 0.08 0.23 0.11 -0.55 8.46 8.33 3h1lA1 ARG 92 HA -0.00 0.02 0.54 -0.75 4.34 4.14 3h1lA1 ARG 92 HB2 -0.09 0.03 0.13 -0.04 1.90 1.92 3h1lA1 ARG 92 HB3 -0.22 0.03 0.01 -0.04 1.80 1.59 3h1lA1 ARG 92 HG2 -0.09 0.13 -0.00 -0.04 1.67 1.68 3h1lA1 ARG 92 HG3 -0.07 -0.09 0.02 -0.04 1.67 1.49 3h1lA1 ARG 92 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3h1lA1 ARG 92 HD3 -0.11 -0.01 0.02 -0.04 3.22 3.09 3h1lA1 GLU 93 H 0.12 0.17 -0.18 -0.55 8.60 8.16 3h1lA1 GLU 93 HA 0.27 0.00 0.66 -0.75 4.29 4.47 3h1lA1 GLU 93 HB2 0.18 0.14 0.10 -0.04 2.09 2.47 3h1lA1 GLU 93 HB3 -0.09 -0.00 -0.16 -0.04 1.99 1.70 3h1lA1 GLU 93 HG2 -0.17 -0.06 -0.03 -0.04 2.34 2.04 3h1lA1 GLU 93 HG3 0.24 0.11 0.09 -0.04 2.34 2.73 3h1lA1 GLN 94 H 0.19 0.08 -0.44 -0.55 8.47 7.76 3h1lA1 GLN 94 HA 0.16 0.10 0.40 -0.75 4.36 4.27 3h1lA1 GLN 94 HB2 0.22 0.35 0.33 -0.04 2.15 3.01 3h1lA1 GLN 94 HB3 0.28 -0.20 -0.11 -0.04 2.02 1.96 3h1lA1 GLN 94 HG2 0.33 0.08 -0.44 -0.04 2.40 2.33 3h1lA1 GLN 94 HG3 0.23 0.11 -0.13 -0.04 2.39 2.56 3h1lA1 GLN 94 HE21 0.30 -0.02 -0.12 -0.04 6.97 7.09 3h1lA1 GLN 94 HE22 0.67 0.00 -0.22 -0.04 7.69 8.10 3h1lA1 THR 95 H 0.07 0.46 0.32 -0.55 8.28 8.58 3h1lA1 THR 95 HA -0.04 0.00 0.84 -0.75 4.39 4.44 3h1lA1 THR 95 HB -0.00 -0.00 0.17 -0.04 4.32 4.44 3h1lA1 THR 95 HG23 -0.31 -0.00 0.23 -0.04 1.22 1.09 3h1lA1 ALA 96 H -0.76 0.60 0.39 -0.55 8.40 8.08 3h1lA1 ALA 96 HA -0.63 0.15 0.60 -0.75 4.34 3.71 3h1lA1 ALA 96 HB3 -1.29 0.03 -0.08 -0.04 1.41 0.04 3h1lA1 PHE 97 H -0.32 0.55 0.27 -0.55 8.34 8.29 3h1lA1 PHE 97 HA -0.07 0.10 0.81 -0.75 4.62 4.72 3h1lA1 PHE 97 HB2 -0.01 -0.03 0.16 -0.04 3.15 3.23 3h1lA1 PHE 97 HB3 0.26 0.02 0.02 -0.04 3.06 3.32 3h1lA1 PHE 97 HD2 -0.35 0.02 -0.04 -0.04 7.28 6.86 3h1lA1 PHE 97 HE2 -0.43 0.02 -0.07 -0.04 7.38 6.86 3h1lA1 PHE 97 HZ 0.06 -0.03 -0.13 -0.04 7.32 7.18 3h1lA1 TYR 98 H -0.07 0.64 0.31 -0.55 8.29 8.61 3h1lA1 TYR 98 HA -0.05 0.11 1.02 -0.75 4.56 4.89 3h1lA1 TYR 98 HB2 -0.01 0.01 -0.15 -0.04 3.06 2.88 3h1lA1 TYR 98 HB3 -0.54 -0.02 -0.25 -0.04 2.98 2.12 3h1lA1 TYR 98 HD2 -0.15 -0.06 -0.30 -0.04 7.15 6.59 3h1lA1 TYR 98 HE2 0.14 -0.06 -0.16 -0.04 6.85 6.73 3h1lA1 ILE 99 H 0.04 0.89 0.45 -0.55 8.25 9.08 3h1lA1 ILE 99 HA -0.07 0.45 1.17 -0.75 4.18 4.97 3h1lA1 ILE 99 HB -0.22 -0.02 0.06 -0.04 1.89 1.67 3h1lA1 ILE 99 HG12 -1.49 0.03 -0.19 -0.04 1.49 -0.20 3h1lA1 ILE 99 HG13 -0.88 -0.04 -0.23 -0.04 1.21 0.02 3h1lA1 ILE 99 HG23 -0.19 -0.02 -0.30 -0.04 0.93 0.38 3h1lA1 ILE 99 HD13 -0.87 -0.00 -0.13 -0.04 0.88 -0.17 3h1lA1 LYS 100 H 0.06 0.57 0.38 -0.55 8.42 8.88 3h1lA1 LYS 100 HA 0.08 0.19 1.13 -0.75 4.32 4.97 3h1lA1 LYS 100 HB2 0.18 -0.02 0.29 -0.04 1.87 2.29 3h1lA1 LYS 100 HB3 0.09 0.02 0.09 -0.04 1.79 1.94 3h1lA1 LYS 100 HG2 0.18 -0.06 -0.02 -0.04 1.46 1.53 3h1lA1 LYS 100 HG3 0.29 0.04 -0.12 -0.04 1.46 1.63 3h1lA1 LYS 100 HD2 0.25 -0.03 -0.04 -0.04 1.69 1.82 3h1lA1 LYS 100 HD3 0.25 0.04 -0.00 -0.04 1.68 1.93 3h1lA1 LYS 100 HE2 0.18 0.02 -0.01 -0.04 2.99 3.14 3h1lA1 LYS 100 HE3 0.18 0.04 0.00 -0.04 2.99 3.18 3h1lA1 ALA 101 H -0.00 0.64 0.32 -0.55 8.40 8.82 3h1lA1 ALA 101 HA -0.09 0.22 0.66 -0.75 4.34 4.38 3h1lA1 ALA 101 HB3 -0.07 -0.01 -0.10 -0.04 1.41 1.19 3h1lA1 LEU 102 H -0.06 0.25 0.17 -0.55 8.37 8.19 3h1lA1 LEU 102 HA -0.03 0.06 0.59 -0.75 4.35 4.22 3h1lA1 LEU 102 HB2 -0.03 -0.14 0.16 -0.04 1.64 1.59 3h1lA1 LEU 102 HB3 -0.03 0.05 0.17 -0.04 1.64 1.80 3h1lA1 LEU 102 HG -0.06 -0.00 0.21 -0.04 1.64 1.74 3h1lA1 LEU 102 HD13 -0.04 0.03 0.09 -0.04 0.93 0.97 3h1lA1 LEU 102 HD23 -0.04 0.01 0.06 -0.04 0.89 0.88 3h1lA1 SER 103 H -0.01 0.60 0.49 -0.55 8.46 8.99 3h1lA1 SER 103 HA -0.00 -0.00 0.23 -0.75 4.49 3.96 3h1lA1 SER 103 HB2 -0.00 0.04 0.22 -0.04 3.95 4.17 3h1lA1 SER 103 HB3 0.00 0.18 0.18 -0.04 3.93 4.25 3h1lA1 LYS 104 H -0.02 -0.01 -0.59 -0.55 8.42 7.24 3h1lA1 LYS 104 HA -0.01 0.12 0.50 -0.75 4.32 4.17 3h1lA1 LYS 104 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 3h1lA1 LYS 104 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 3h1lA1 LYS 104 HG2 -0.02 0.01 -0.27 -0.04 1.46 1.14 3h1lA1 LYS 104 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.39 3h1lA1 LYS 104 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 3h1lA1 LYS 104 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 3h1lA1 LYS 104 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3h1lA1 LYS 104 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 3h1lA1 ASP 105 H -0.03 0.30 -0.08 -0.55 8.40 8.04 3h1lA1 ASP 105 HA -0.03 0.10 0.50 -0.75 4.63 4.44 3h1lA1 ASP 105 HB2 -0.05 0.06 -0.02 -0.04 2.71 2.66 3h1lA1 ASP 105 HB3 -0.05 -0.03 0.08 -0.04 2.70 2.65 3h1lA1 MET 106 H -0.02 0.27 -0.93 -0.55 8.47 7.25 3h1lA1 MET 106 HA -0.02 -0.01 0.16 -0.75 4.52 3.89 3h1lA1 MET 106 HB2 -0.00 0.19 0.02 -0.04 2.15 2.31 3h1lA1 MET 106 HB3 -0.01 0.05 0.02 -0.04 2.03 2.05 3h1lA1 MET 106 HG2 0.01 -0.05 -0.12 -0.04 2.63 2.42 3h1lA1 MET 106 HG3 0.01 -0.04 -0.11 -0.04 2.56 2.38 3h1lA1 MET 106 HE3 -0.00 -0.01 -0.34 -0.04 2.10 1.70 3h1lA1 PRO 107 HA -0.05 0.07 0.53 -0.51 4.44 4.48 3h1lA1 PRO 107 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.22 3h1lA1 PRO 107 HB3 -0.01 0.01 0.02 -0.04 2.02 2.01 3h1lA1 PRO 107 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.96 3h1lA1 PRO 107 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 3h1lA1 PRO 107 HD2 -0.02 0.26 -0.24 -0.04 3.68 3.63 3h1lA1 PRO 107 HD3 -0.01 0.09 0.01 -0.04 3.65 3.69 3h1lA1 LYS 108 H -0.05 0.21 -0.12 -0.55 8.42 7.90 3h1lA1 LYS 108 HA -0.09 0.05 0.38 -0.75 4.32 3.91 3h1lA1 LYS 108 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 3h1lA1 LYS 108 HB3 -0.06 0.06 0.07 -0.04 1.79 1.82 3h1lA1 LYS 108 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.39 3h1lA1 LYS 108 HG3 -0.06 0.01 -0.11 -0.04 1.46 1.26 3h1lA1 LYS 108 HD2 -0.06 -0.03 0.09 -0.04 1.69 1.66 3h1lA1 LYS 108 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 3h1lA1 LYS 108 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3h1lA1 LYS 108 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 3h1lA1 VAL 109 H -0.08 0.51 -0.46 -0.55 8.24 7.66 3h1lA1 VAL 109 HA -0.13 0.05 0.39 -0.75 4.13 3.70 3h1lA1 VAL 109 HB -0.07 0.15 0.04 -0.04 2.12 2.19 3h1lA1 VAL 109 HG13 -0.14 -0.02 -0.17 -0.04 0.97 0.60 3h1lA1 VAL 109 HG23 -0.08 0.11 -0.21 -0.04 0.95 0.73 3h1lA1 VAL 110 H -0.11 0.41 -0.05 -0.55 8.24 7.94 3h1lA1 VAL 110 HA -0.11 -0.04 0.22 -0.75 4.13 3.46 3h1lA1 VAL 110 HB -0.21 0.14 0.04 -0.04 2.12 2.04 3h1lA1 VAL 110 HG13 -0.25 -0.01 -0.25 -0.04 0.97 0.41 3h1lA1 VAL 110 HG23 -0.03 0.08 0.05 -0.04 0.95 1.01 3h1lA1 GLU 111 H -0.36 0.33 -0.54 -0.55 8.60 7.48 3h1lA1 GLU 111 HA -0.62 0.03 0.35 -0.75 4.29 3.30 3h1lA1 GLU 111 HB2 -0.82 0.01 0.04 -0.04 2.09 1.28 3h1lA1 GLU 111 HB3 -0.25 0.16 0.01 -0.04 1.99 1.88 3h1lA1 GLU 111 HG2 -0.09 -0.03 -0.22 -0.04 2.34 1.96 3h1lA1 GLU 111 HG3 -0.05 -0.00 -0.01 -0.04 2.34 2.24 3h1lA1 LEU 112 H -0.13 0.50 -0.15 -0.55 8.37 8.04 3h1lA1 LEU 112 HA 0.10 -0.00 0.43 -0.75 4.35 4.12 3h1lA1 LEU 112 HB2 -0.09 0.11 0.18 -0.04 1.64 1.81 3h1lA1 LEU 112 HB3 0.15 -0.07 -0.03 -0.04 1.64 1.64 3h1lA1 LEU 112 HG -0.04 0.22 0.13 -0.04 1.64 1.91 3h1lA1 LEU 112 HD13 -0.10 -0.04 -0.06 -0.04 0.93 0.68 3h1lA1 LEU 112 HD23 0.15 -0.02 -0.04 -0.04 0.89 0.93 3h1lA1 LEU 113 H -0.07 0.43 -0.14 -0.55 8.37 8.03 3h1lA1 LEU 113 HA 0.14 0.01 0.31 -0.75 4.35 4.06 3h1lA1 LEU 113 HB2 0.06 0.12 0.06 -0.04 1.64 1.83 3h1lA1 LEU 113 HB3 0.16 -0.03 -0.05 -0.04 1.64 1.68 3h1lA1 LEU 113 HG -0.12 0.03 -0.17 -0.04 1.64 1.34 3h1lA1 LEU 113 HD13 0.06 -0.00 -0.24 -0.04 0.93 0.71 3h1lA1 LEU 113 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66 3h1lA1 ALA 114 H -0.12 0.63 -0.17 -0.55 8.40 8.20 3h1lA1 ALA 114 HA 0.41 -0.03 0.28 -0.75 4.34 4.25 3h1lA1 ALA 114 HB3 -0.48 0.05 -0.03 -0.04 1.41 0.91 3h1lA1 ASP 115 H -0.01 0.42 -0.51 -0.55 8.40 7.76 3h1lA1 ASP 115 HA -0.00 0.02 0.56 -0.75 4.63 4.45 3h1lA1 ASP 115 HB2 -0.01 0.16 0.13 -0.04 2.71 2.95 3h1lA1 ASP 115 HB3 -0.00 0.10 0.09 -0.04 2.70 2.85 3h1lA1 VAL 116 H 0.00 0.58 -0.24 -0.55 8.24 8.03 3h1lA1 VAL 116 HA -0.18 0.06 0.57 -0.75 4.13 3.82 3h1lA1 VAL 116 HB -0.17 0.03 0.09 -0.04 2.12 2.03 3h1lA1 VAL 116 HG13 -0.45 -0.02 0.01 -0.04 0.97 0.47 3h1lA1 VAL 116 HG23 0.18 0.08 -0.01 -0.04 0.95 1.16 3h1lA1 VAL 117 H -0.05 0.37 0.01 -0.55 8.24 8.02 3h1lA1 VAL 117 HA -0.08 0.06 0.42 -0.75 4.13 3.78 3h1lA1 VAL 117 HB -0.17 0.01 0.01 -0.04 2.12 1.93 3h1lA1 VAL 117 HG13 -0.19 0.02 -0.03 -0.04 0.97 0.73 3h1lA1 VAL 117 HG23 0.10 0.01 -0.17 -0.04 0.95 0.85 3h1lA1 GLN 118 H 0.02 0.06 -0.49 -0.55 8.47 7.52 3h1lA1 GLN 118 HA 0.07 0.27 0.97 -0.75 4.36 4.92 3h1lA1 GLN 118 HB2 0.05 0.07 0.15 -0.04 2.15 2.38 3h1lA1 GLN 118 HB3 0.06 -0.05 -0.01 -0.04 2.02 1.97 3h1lA1 GLN 118 HG2 0.10 0.03 -0.09 -0.04 2.40 2.39 3h1lA1 GLN 118 HG3 0.14 -0.06 -0.16 -0.04 2.39 2.26 3h1lA1 GLN 118 HE21 0.27 -0.02 0.09 -0.04 6.97 7.27 3h1lA1 GLN 118 HE22 0.27 -0.07 -0.06 -0.04 7.69 7.79 3h1lA1 ASN 119 H -0.01 0.19 -0.09 -0.55 8.53 8.08 3h1lA1 ASN 119 HA -0.01 0.28 0.89 -0.75 4.76 5.16 3h1lA1 ASN 119 HB2 -0.03 0.10 0.23 -0.04 2.88 3.14 3h1lA1 ASN 119 HB3 -0.03 -0.24 0.27 -0.04 2.79 2.74 3h1lA1 ASN 119 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 3h1lA1 ASN 119 HD22 0.01 0.03 0.04 -0.04 7.74 7.77 3h1lA1 CYS 120 H -0.03 0.21 -0.40 -0.55 8.50 7.74 3h1lA1 CYS 120 HA -0.13 0.01 0.44 -0.75 4.58 4.15 3h1lA1 CYS 120 HB2 -0.07 0.32 0.08 -0.04 2.97 3.26 3h1lA1 CYS 120 HB3 -0.04 -0.03 -0.03 -0.04 2.97 2.83 3h1lA1 ALA 121 H -0.11 0.45 0.40 -0.55 8.40 8.59 3h1lA1 ALA 121 HA -0.05 0.06 0.22 -0.75 4.34 3.82 3h1lA1 ALA 121 HB3 -0.05 -0.01 -0.17 -0.04 1.41 1.14 3h1lA1 LEU 122 H -0.05 0.17 -0.05 -0.55 8.37 7.90 3h1lA1 LEU 122 HA -0.03 0.00 0.21 -0.75 4.35 3.78 3h1lA1 LEU 122 HB2 -0.04 0.33 0.01 -0.04 1.64 1.89 3h1lA1 LEU 122 HB3 -0.05 -0.12 0.13 -0.04 1.64 1.55 3h1lA1 LEU 122 HG -0.05 0.10 -0.54 -0.04 1.64 1.11 3h1lA1 LEU 122 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.71 3h1lA1 LEU 122 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.66 3h1lA1 GLU 123 H -0.02 0.08 -0.14 -0.55 8.60 7.98 3h1lA1 GLU 123 HA -0.02 0.13 0.38 -0.75 4.29 4.03 3h1lA1 GLU 123 HB2 -0.01 0.14 0.10 -0.04 2.09 2.27 3h1lA1 GLU 123 HB3 -0.00 -0.12 0.16 -0.04 1.99 1.99 3h1lA1 GLU 123 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 3h1lA1 GLU 123 HG3 -0.00 -0.24 0.02 -0.04 2.34 2.08 3h1lA1 GLU 124 H -0.01 0.23 0.23 -0.55 8.60 8.50 3h1lA1 GLU 124 HA -0.02 0.09 0.43 -0.75 4.29 4.04 3h1lA1 GLU 124 HB2 -0.02 0.08 0.20 -0.04 2.09 2.31 3h1lA1 GLU 124 HB3 -0.01 0.02 0.06 -0.04 1.99 2.03 3h1lA1 GLU 124 HG2 -0.01 0.00 0.16 -0.04 2.34 2.45 3h1lA1 GLU 124 HG3 -0.03 -0.01 0.12 -0.04 2.34 2.38 3h1lA1 SER 125 H 0.00 0.04 -0.49 -0.55 8.46 7.46 3h1lA1 SER 125 HA 0.01 0.18 0.59 -0.75 4.49 4.51 3h1lA1 SER 125 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 3h1lA1 SER 125 HB3 0.01 0.07 0.06 -0.04 3.93 4.02 3h1lA1 GLN 126 H 0.01 0.16 -0.08 -0.55 8.47 8.02 3h1lA1 GLN 126 HA 0.03 0.09 0.48 -0.75 4.36 4.21 3h1lA1 GLN 126 HB2 0.02 -0.06 0.15 -0.04 2.15 2.22 3h1lA1 GLN 126 HB3 0.02 0.17 0.09 -0.04 2.02 2.26 3h1lA1 GLN 126 HG2 0.03 0.04 0.07 -0.04 2.40 2.51 3h1lA1 GLN 126 HG3 0.05 -0.05 0.06 -0.04 2.39 2.41 3h1lA1 GLN 126 HE21 0.02 0.02 0.04 -0.04 6.97 7.00 3h1lA1 GLN 126 HE22 0.03 -0.02 0.05 -0.04 7.69 7.70 3h1lA1 ILE 127 H 0.03 0.21 -0.25 -0.55 8.25 7.68 3h1lA1 ILE 127 HA 0.16 0.10 0.48 -0.75 4.18 4.17 3h1lA1 ILE 127 HB -0.01 0.01 0.04 -0.04 1.89 1.89 3h1lA1 ILE 127 HG12 -0.06 0.03 -0.06 -0.04 1.49 1.35 3h1lA1 ILE 127 HG13 -0.02 0.05 -0.17 -0.04 1.21 1.03 3h1lA1 ILE 127 HG23 -0.10 0.01 -0.15 -0.04 0.93 0.65 3h1lA1 ILE 127 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 3h1lA1 GLU 128 H 0.05 0.28 -0.39 -0.55 8.60 7.99 3h1lA1 GLU 128 HA 0.08 0.18 0.67 -0.75 4.29 4.47 3h1lA1 GLU 128 HB2 0.03 0.08 0.07 -0.04 2.09 2.23 3h1lA1 GLU 128 HB3 0.03 -0.01 0.18 -0.04 1.99 2.16 3h1lA1 GLU 128 HG2 0.02 0.13 0.07 -0.04 2.34 2.52 3h1lA1 GLU 128 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 3h1lA1 LYS 129 H 0.07 0.16 -0.69 -0.55 8.42 7.41 3h1lA1 LYS 129 HA 0.03 0.18 0.87 -0.75 4.32 4.65 3h1lA1 LYS 129 HB2 0.03 0.06 0.04 -0.04 1.87 1.96 3h1lA1 LYS 129 HB3 0.04 0.09 0.17 -0.04 1.79 2.05 3h1lA1 LYS 129 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.19 3h1lA1 LYS 129 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 3h1lA1 LYS 129 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 3h1lA1 LYS 129 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 3h1lA1 LYS 129 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 3h1lA1 LYS 129 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3h1lA1 GLU 130 H 0.10 0.56 0.13 -0.55 8.60 8.85 3h1lA1 GLU 130 HA 0.05 0.04 0.47 -0.75 4.29 4.09 3h1lA1 GLU 130 HB2 0.26 0.07 0.09 -0.04 2.09 2.48 3h1lA1 GLU 130 HB3 0.09 -0.01 0.09 -0.04 1.99 2.11 3h1lA1 GLU 130 HG2 0.08 0.13 0.10 -0.04 2.34 2.61 3h1lA1 GLU 130 HG3 0.12 -0.01 -0.09 -0.04 2.34 2.33 3h1lA1 ARG 131 H 0.10 0.08 -0.66 -0.55 8.46 7.42 3h1lA1 ARG 131 HA -0.13 0.13 0.49 -0.75 4.34 4.08 3h1lA1 ARG 131 HB2 0.22 0.25 0.16 -0.04 1.90 2.49 3h1lA1 ARG 131 HB3 0.07 -0.06 -0.00 -0.04 1.80 1.77 3h1lA1 ARG 131 HG2 0.03 -0.12 -0.16 -0.04 1.67 1.38 3h1lA1 ARG 131 HG3 0.17 0.27 0.08 -0.04 1.67 2.15 3h1lA1 ARG 131 HD2 0.05 -0.08 0.01 -0.04 3.22 3.16 3h1lA1 ARG 131 HD3 0.03 0.06 0.06 -0.04 3.22 3.33 3h1lA1 GLY 132 H 0.02 0.20 -0.25 -0.55 8.43 7.86 3h1lA1 GLY 132 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 3h1lA1 GLY 132 HA3 0.00 0.08 0.26 -0.51 4.01 3.84 3h1lA1 VAL 133 H -0.01 0.31 -0.38 -0.55 8.24 7.62 3h1lA1 VAL 133 HA 0.01 0.05 0.37 -0.75 4.13 3.80 3h1lA1 VAL 133 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 3h1lA1 VAL 133 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 3h1lA1 VAL 133 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.93 3h1lA1 ILE 134 H -0.11 0.58 -0.18 -0.55 8.25 7.99 3h1lA1 ILE 134 HA 0.00 0.02 0.51 -0.75 4.18 3.96 3h1lA1 ILE 134 HB -0.30 0.08 0.19 -0.04 1.89 1.83 3h1lA1 ILE 134 HG12 -0.82 -0.09 0.02 -0.04 1.49 0.57 3h1lA1 ILE 134 HG13 -0.47 0.48 0.21 -0.04 1.21 1.39 3h1lA1 ILE 134 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.72 3h1lA1 ILE 134 HD13 -0.95 -0.01 -0.02 -0.04 0.88 -0.15 3h1lA1 LEU 135 H -0.09 0.64 -0.04 -0.55 8.37 8.33 3h1lA1 LEU 135 HA -0.05 -0.02 0.27 -0.75 4.35 3.80 3h1lA1 LEU 135 HB2 -0.03 0.12 0.07 -0.04 1.64 1.76 3h1lA1 LEU 135 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.51 3h1lA1 LEU 135 HG -0.05 0.15 -0.07 -0.04 1.64 1.63 3h1lA1 LEU 135 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 3h1lA1 LEU 135 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3h1lA1 GLN 136 H -0.01 0.21 -1.07 -0.55 8.47 7.05 3h1lA1 GLN 136 HA -0.01 0.06 0.72 -0.75 4.36 4.37 3h1lA1 GLN 136 HB2 -0.00 0.08 0.06 -0.04 2.15 2.25 3h1lA1 GLN 136 HB3 0.00 0.15 0.14 -0.04 2.02 2.27 3h1lA1 GLN 136 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 3h1lA1 GLN 136 HG3 0.00 -0.05 -0.12 -0.04 2.39 2.19 3h1lA1 GLN 136 HE21 -0.00 0.00 0.03 -0.04 6.97 6.95 3h1lA1 GLN 136 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 3h1lA1 GLU 137 H 0.02 0.59 0.14 -0.55 8.60 8.81 3h1lA1 GLU 137 HA 0.02 0.03 0.56 -0.75 4.29 4.15 3h1lA1 GLU 137 HB2 0.10 0.07 0.13 -0.04 2.09 2.35 3h1lA1 GLU 137 HB3 0.09 -0.09 0.13 -0.04 1.99 2.07 3h1lA1 GLU 137 HG2 0.06 -0.07 0.05 -0.04 2.34 2.34 3h1lA1 GLU 137 HG3 0.09 0.50 0.20 -0.04 2.34 3.09 3h1lA1 LEU 138 H -0.01 0.44 -0.34 -0.55 8.37 7.91 3h1lA1 LEU 138 HA -0.04 0.04 0.49 -0.75 4.35 4.09 3h1lA1 LEU 138 HB2 -0.03 0.14 -0.04 -0.04 1.64 1.67 3h1lA1 LEU 138 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.46 3h1lA1 LEU 138 HG -0.04 0.10 -0.16 -0.04 1.64 1.50 3h1lA1 LEU 138 HD13 -0.06 0.02 -0.15 -0.04 0.93 0.70 3h1lA1 LEU 138 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.61 3h1lA1 LYS 139 H -0.01 0.28 -0.39 -0.55 8.42 7.74 3h1lA1 LYS 139 HA -0.02 0.05 0.40 -0.75 4.32 4.00 3h1lA1 LYS 139 HB2 -0.01 0.19 0.11 -0.04 1.87 2.12 3h1lA1 LYS 139 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 3h1lA1 LYS 139 HG2 -0.01 0.15 0.12 -0.04 1.46 1.68 3h1lA1 LYS 139 HG3 -0.01 -0.00 0.09 -0.04 1.46 1.50 3h1lA1 LYS 139 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 3h1lA1 LYS 139 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3h1lA1 LYS 139 HE2 -0.01 0.05 0.01 -0.04 2.99 2.99 3h1lA1 LYS 139 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3h1lA1 GLU 140 H -0.01 0.21 -0.37 -0.55 8.60 7.89 3h1lA1 GLU 140 HA -0.01 0.10 0.54 -0.75 4.29 4.17 3h1lA1 GLU 140 HB2 0.00 0.05 0.19 -0.04 2.09 2.30 3h1lA1 GLU 140 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.93 3h1lA1 GLU 140 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3h1lA1 GLU 140 HG3 0.00 0.21 0.10 -0.04 2.34 2.61 3h1lA1 MET 141 H -0.01 0.66 0.03 -0.55 8.47 8.61 3h1lA1 MET 141 HA -0.03 -0.01 0.27 -0.75 4.52 4.00 3h1lA1 MET 141 HB2 -0.05 0.06 0.06 -0.04 2.15 2.18 3h1lA1 MET 141 HB3 -0.06 -0.10 0.04 -0.04 2.03 1.87 3h1lA1 MET 141 HG2 -0.00 -0.08 0.06 -0.04 2.63 2.57 3h1lA1 MET 141 HG3 0.00 0.47 0.21 -0.04 2.56 3.20 3h1lA1 MET 141 HE3 -0.08 -0.02 -0.02 -0.04 2.10 1.94 3h1lA1 ASP 142 H -0.04 0.29 -0.85 -0.55 8.40 7.26 3h1lA1 ASP 142 HA -0.08 -0.02 0.42 -0.75 4.63 4.20 3h1lA1 ASP 142 HB2 -0.04 0.34 0.12 -0.04 2.71 3.09 3h1lA1 ASP 142 HB3 -0.03 0.06 -0.04 -0.04 2.70 2.65 3h1lA1 ASN 143 H -0.03 0.64 -0.24 -0.55 8.53 8.34 3h1lA1 ASN 143 HA -0.03 0.11 0.70 -0.75 4.76 4.77 3h1lA1 ASN 143 HB2 -0.02 0.16 0.17 -0.04 2.88 3.16 3h1lA1 ASN 143 HB3 -0.01 -0.08 0.23 -0.04 2.79 2.89 3h1lA1 ASN 143 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 3h1lA1 ASN 143 HD22 -0.01 0.19 0.12 -0.04 7.74 8.00 3h1lA1 ASP 144 H -0.06 0.40 -0.81 -0.55 8.40 7.38 3h1lA1 ASP 144 HA -0.03 0.18 0.89 -0.75 4.63 4.91 3h1lA1 ASP 144 HB2 -0.03 0.07 -0.05 -0.04 2.71 2.67 3h1lA1 ASP 144 HB3 -0.05 0.11 0.22 -0.04 2.70 2.93 3h1lA1 MET 145 H -0.10 0.30 -0.11 -0.55 8.47 8.01 3h1lA1 MET 145 HA -0.23 0.08 0.25 -0.75 4.52 3.86 3h1lA1 MET 145 HB2 -0.58 -0.06 0.04 -0.04 2.15 1.51 3h1lA1 MET 145 HB3 -1.28 0.04 -0.09 -0.04 2.03 0.66 3h1lA1 MET 145 HG2 -0.07 0.05 0.03 -0.04 2.63 2.60 3h1lA1 MET 145 HG3 -0.02 0.05 -0.02 -0.04 2.56 2.52 3h1lA1 MET 145 HE3 -0.07 0.02 -0.15 -0.04 2.10 1.86 3h1lA1 THR 146 H -0.09 0.12 -0.21 -0.55 8.28 7.56 3h1lA1 THR 146 HA 0.09 0.06 0.26 -0.75 4.39 4.05 3h1lA1 THR 146 HB 0.07 0.01 -0.05 -0.04 4.32 4.31 3h1lA1 THR 146 HG23 0.24 0.01 -0.08 -0.04 1.22 1.35 3h1lA1 ASN 147 H -0.05 0.40 -0.29 -0.55 8.53 8.04 3h1lA1 ASN 147 HA -0.01 0.03 0.61 -0.75 4.76 4.64 3h1lA1 ASN 147 HB2 -0.07 0.20 0.20 -0.04 2.88 3.17 3h1lA1 ASN 147 HB3 -0.09 -0.03 -0.03 -0.04 2.79 2.60 3h1lA1 ASN 147 HD21 -0.05 -0.00 -0.01 -0.04 7.03 6.93 3h1lA1 ASN 147 HD22 -0.05 0.07 0.04 -0.04 7.74 7.75 3h1lA1 VAL 148 H -0.14 0.50 0.02 -0.55 8.24 8.08 3h1lA1 VAL 148 HA -0.33 -0.02 0.32 -0.75 4.13 3.35 3h1lA1 VAL 148 HB -0.19 0.02 -0.01 -0.04 2.12 1.91 3h1lA1 VAL 148 HG13 -0.40 -0.02 -0.04 -0.04 0.97 0.47 3h1lA1 VAL 148 HG23 -0.15 0.04 -0.01 -0.04 0.95 0.79 3h1lA1 THR 149 H -0.13 0.50 -0.79 -0.55 8.28 7.31 3h1lA1 THR 149 HA -0.01 0.04 0.43 -0.75 4.39 4.09 3h1lA1 THR 149 HB -0.14 0.13 -0.02 -0.04 4.32 4.25 3h1lA1 THR 149 HG23 -0.32 -0.01 -0.38 -0.04 1.22 0.47 3h1lA1 PHE 150 H 0.16 0.48 0.10 -0.55 8.34 8.53 3h1lA1 PHE 150 HA -0.04 0.05 0.43 -0.75 4.62 4.30 3h1lA1 PHE 150 HB2 -0.11 0.06 0.18 -0.04 3.15 3.24 3h1lA1 PHE 150 HB3 -0.01 -0.05 -0.05 -0.04 3.06 2.90 3h1lA1 PHE 150 HD2 -0.20 0.22 0.04 -0.04 7.28 7.30 3h1lA1 PHE 150 HE2 -0.80 -0.02 -0.10 -0.04 7.38 6.41 3h1lA1 PHE 150 HZ -0.30 0.02 -0.14 -0.04 7.32 6.86 3h1lA1 ASP 151 H 0.01 0.64 -0.24 -0.55 8.40 8.27 3h1lA1 ASP 151 HA 0.03 0.02 0.34 -0.75 4.63 4.26 3h1lA1 ASP 151 HB2 -0.18 0.13 0.02 -0.04 2.71 2.64 3h1lA1 ASP 151 HB3 -0.06 -0.02 -0.10 -0.04 2.70 2.48 3h1lA1 TYR 152 H -0.05 0.45 -0.18 -0.55 8.29 7.95 3h1lA1 TYR 152 HA 0.01 -0.02 0.27 -0.75 4.56 4.07 3h1lA1 TYR 152 HB2 -0.03 0.15 0.14 -0.04 3.06 3.28 3h1lA1 TYR 152 HB3 -0.03 -0.04 -0.04 -0.04 2.98 2.83 3h1lA1 TYR 152 HD2 -0.02 -0.04 -0.06 -0.04 7.15 6.99 3h1lA1 TYR 152 HE2 -0.02 -0.05 -0.02 -0.04 6.85 6.72 3h1lA1 LEU 153 H 0.10 0.38 -0.60 -0.55 8.37 7.71 3h1lA1 LEU 153 HA 0.01 0.03 0.23 -0.75 4.35 3.86 3h1lA1 LEU 153 HB2 -0.15 0.02 -0.01 -0.04 1.64 1.45 3h1lA1 LEU 153 HB3 0.04 0.16 0.11 -0.04 1.64 1.91 3h1lA1 LEU 153 HG -0.04 -0.03 -0.40 -0.04 1.64 1.12 3h1lA1 LEU 153 HD13 -0.04 0.00 -0.21 -0.04 0.93 0.64 3h1lA1 LEU 153 HD23 -0.13 -0.02 -0.20 -0.04 0.89 0.50 3h1lA1 HIS 154 H 0.39 0.55 -0.09 -0.55 8.41 8.73 3h1lA1 HIS 154 HA 0.30 -0.03 0.31 -0.75 4.63 4.46 3h1lA1 HIS 154 HB2 0.16 0.10 0.13 -0.04 3.26 3.61 3h1lA1 HIS 154 HB3 0.26 0.08 -0.17 -0.04 3.20 3.33 3h1lA1 HIS 154 HD2 0.30 0.01 -0.09 -0.04 6.97 7.14 3h1lA1 HIS 154 HE1 0.25 -0.05 -0.09 -0.04 7.75 7.82 3h1lA1 ALA 155 H 0.24 0.82 -0.07 -0.55 8.40 8.84 3h1lA1 ALA 155 HA 0.14 0.08 0.28 -0.75 4.34 4.09 3h1lA1 ALA 155 HB3 0.15 -0.01 -0.02 -0.04 1.41 1.49 3h1lA1 THR 156 H 0.04 0.29 -0.77 -0.55 8.28 7.29 3h1lA1 THR 156 HA -0.04 0.12 1.01 -0.75 4.39 4.71 3h1lA1 THR 156 HB -0.05 -0.02 -0.08 -0.04 4.32 4.13 3h1lA1 THR 156 HG23 -0.08 0.06 -0.19 -0.04 1.22 0.96 3h1lA1 ALA 157 H -0.09 0.64 0.18 -0.55 8.40 8.58 3h1lA1 ALA 157 HA -0.55 0.15 0.58 -0.75 4.34 3.77 3h1lA1 ALA 157 HB3 -0.33 -0.04 0.06 -0.04 1.41 1.05 3h1lA1 PHE 158 H -0.00 0.69 -0.09 -0.55 8.34 8.39 3h1lA1 PHE 158 HA 0.02 0.37 0.76 -0.75 4.62 5.02 3h1lA1 PHE 158 HB2 0.10 0.01 -0.28 -0.04 3.15 2.93 3h1lA1 PHE 158 HB3 0.08 -0.18 -0.03 -0.04 3.06 2.89 3h1lA1 PHE 158 HD2 0.15 0.04 -0.29 -0.04 7.28 7.14 3h1lA1 PHE 158 HE2 0.12 -0.00 -0.14 -0.04 7.38 7.31 3h1lA1 PHE 158 HZ 0.18 0.13 -0.12 -0.04 7.32 7.46 3h1lA1 GLN 159 H -0.05 0.21 -0.71 -0.55 8.47 7.38 3h1lA1 GLN 159 HA 0.05 0.05 0.31 -0.75 4.36 4.01 3h1lA1 GLN 159 HB2 -0.02 -0.10 0.07 -0.04 2.15 2.06 3h1lA1 GLN 159 HB3 -0.04 0.07 0.25 -0.04 2.02 2.26 3h1lA1 GLN 159 HG2 -0.12 0.31 -0.00 -0.04 2.40 2.55 3h1lA1 GLN 159 HG3 -0.05 -0.05 -0.14 -0.04 2.39 2.11 3h1lA1 GLN 159 HE21 -0.06 -0.06 -0.02 -0.04 6.97 6.79 3h1lA1 GLN 159 HE22 -0.04 -0.03 -0.10 -0.04 7.69 7.49 3h1lA1 GLY 160 H 0.03 0.12 0.16 -0.55 8.43 8.20 3h1lA1 GLY 160 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 3h1lA1 GLY 160 HA3 0.02 0.11 0.54 -0.51 4.01 4.17 3h1lA1 THR 161 H 0.08 0.34 -0.29 -0.55 8.28 7.87 3h1lA1 THR 161 HA 0.04 0.27 1.02 -0.75 4.39 4.97 3h1lA1 THR 161 HB 0.04 -0.18 0.25 -0.04 4.32 4.39 3h1lA1 THR 161 HG23 0.09 -0.04 0.00 -0.04 1.22 1.23 3h1lA1 ALA 162 H 0.00 0.20 0.14 -0.55 8.40 8.20 3h1lA1 ALA 162 HA -0.00 0.13 0.47 -0.75 4.34 4.18 3h1lA1 ALA 162 HB3 -0.06 0.06 0.13 -0.04 1.41 1.50 3h1lA1 LEU 163 H -0.07 0.10 -0.03 -0.55 8.37 7.83 3h1lA1 LEU 163 HA -0.13 0.05 0.35 -0.75 4.35 3.87 3h1lA1 LEU 163 HB2 -0.35 0.03 -0.00 -0.04 1.64 1.28 3h1lA1 LEU 163 HB3 -0.34 0.03 -0.12 -0.04 1.64 1.17 3h1lA1 LEU 163 HG -0.34 0.00 -0.02 -0.04 1.64 1.25 3h1lA1 LEU 163 HD13 -0.70 0.00 -0.08 -0.04 0.93 0.12 3h1lA1 LEU 163 HD23 -0.56 -0.01 -0.04 -0.04 0.89 0.25 3h1lA1 ALA 164 H 0.10 0.13 -0.78 -0.55 8.40 7.31 3h1lA1 ALA 164 HA 0.24 0.02 -0.09 -0.75 4.34 3.75 3h1lA1 ALA 164 HB3 0.13 0.07 -0.30 -0.04 1.41 1.27 3h1lA1 ARG 165 H 0.03 0.30 -0.88 -0.55 8.46 7.35 3h1lA1 ARG 165 HA 0.03 0.10 0.82 -0.75 4.34 4.53 3h1lA1 ARG 165 HB2 -0.00 0.12 -0.06 -0.04 1.90 1.92 3h1lA1 ARG 165 HB3 -0.00 -0.06 -0.05 -0.04 1.80 1.65 3h1lA1 ARG 165 HG2 0.02 -0.04 -0.16 -0.04 1.67 1.45 3h1lA1 ARG 165 HG3 0.02 0.13 -0.12 -0.04 1.67 1.66 3h1lA1 ARG 165 HD2 0.01 0.13 -0.12 -0.04 3.22 3.20 3h1lA1 ARG 165 HD3 0.01 -0.13 -0.07 -0.04 3.22 2.99 3h1lA1 THR 166 H -0.02 0.08 0.05 -0.55 8.28 7.84 3h1lA1 THR 166 HA -0.08 0.12 0.42 -0.75 4.39 4.10 3h1lA1 THR 166 HB -0.12 -0.10 0.00 -0.04 4.32 4.06 3h1lA1 THR 166 HG23 -0.06 0.04 -0.06 -0.04 1.22 1.11 3h1lA1 VAL 167 H -0.13 0.15 0.09 -0.55 8.24 7.80 3h1lA1 VAL 167 HA -0.07 0.11 0.38 -0.75 4.13 3.80 3h1lA1 VAL 167 HB -0.17 -0.02 0.07 -0.04 2.12 1.96 3h1lA1 VAL 167 HG13 -0.06 0.08 -0.28 -0.04 0.97 0.66 3h1lA1 VAL 167 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 3h1lA1 GLU 168 H -0.31 0.05 -0.09 -0.55 8.60 7.70 3h1lA1 GLU 168 HA -0.84 0.05 0.31 -0.75 4.29 3.06 3h1lA1 GLU 168 HB2 -0.26 0.05 -0.07 -0.04 2.09 1.77 3h1lA1 GLU 168 HB3 -0.35 0.05 -0.02 -0.04 1.99 1.63 3h1lA1 GLU 168 HG2 -0.31 0.04 -0.06 -0.04 2.34 1.97 3h1lA1 GLU 168 HG3 -1.11 0.03 -0.04 -0.04 2.34 1.18 3h1lA1 GLY 169 H -0.13 -0.04 -0.78 -0.55 8.43 6.93 3h1lA1 GLY 169 HA2 -0.04 0.02 0.07 -0.51 4.01 3.54 3h1lA1 GLY 169 HA3 -0.03 0.20 0.08 -0.51 4.01 3.75 3h1lA1 THR 170 H -0.01 0.12 0.05 -0.55 8.28 7.90 3h1lA1 THR 170 HA -0.01 0.14 0.38 -0.75 4.39 4.14 3h1lA1 THR 170 HB 0.01 -0.16 0.06 -0.04 4.32 4.19 3h1lA1 THR 170 HG23 0.01 -0.09 0.19 -0.04 1.22 1.28 3h1lA1 THR 171 H -0.01 0.11 0.18 -0.55 8.28 8.02 3h1lA1 THR 171 HA -0.03 0.23 0.64 -0.75 4.39 4.47 3h1lA1 THR 171 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 3h1lA1 THR 171 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 3h1lA1 GLU 172 H 0.00 0.03 0.10 -0.55 8.60 8.19 3h1lA1 GLU 172 HA -0.06 0.15 0.39 -0.75 4.29 4.02 3h1lA1 GLU 172 HB2 0.05 -0.04 0.09 -0.04 2.09 2.14 3h1lA1 GLU 172 HB3 0.12 0.08 -0.02 -0.04 1.99 2.14 3h1lA1 GLU 172 HG2 0.02 -0.07 0.06 -0.04 2.34 2.32 3h1lA1 GLU 172 HG3 0.05 0.06 0.03 -0.04 2.34 2.43 3h1lA1 ASN 173 H 0.02 -0.03 -0.38 -0.55 8.53 7.59 3h1lA1 ASN 173 HA 0.08 0.12 0.41 -0.75 4.76 4.61 3h1lA1 ASN 173 HB2 0.03 -0.10 0.01 -0.04 2.88 2.78 3h1lA1 ASN 173 HB3 0.06 0.19 -0.13 -0.04 2.79 2.87 3h1lA1 ASN 173 HD21 0.04 0.19 0.05 -0.04 7.03 7.26 3h1lA1 ASN 173 HD22 0.04 -0.24 -0.04 -0.04 7.74 7.46 3h1lA1 ILE 174 H 0.02 0.26 -0.28 -0.55 8.25 7.70 3h1lA1 ILE 174 HA 0.22 0.06 0.39 -0.75 4.18 4.10 3h1lA1 ILE 174 HB -0.03 0.06 0.12 -0.04 1.89 2.01 3h1lA1 ILE 174 HG12 -0.06 -0.04 0.06 -0.04 1.49 1.41 3h1lA1 ILE 174 HG13 0.03 -0.02 0.03 -0.04 1.21 1.21 3h1lA1 ILE 174 HG23 -0.12 -0.02 -0.06 -0.04 0.93 0.69 3h1lA1 ILE 174 HD13 -0.07 0.05 -0.01 -0.04 0.88 0.81 3h1lA1 LYS 175 H -0.07 0.31 -0.48 -0.55 8.42 7.62 3h1lA1 LYS 175 HA -0.07 0.04 0.44 -0.75 4.32 3.98 3h1lA1 LYS 175 HB2 -0.40 0.03 0.08 -0.04 1.87 1.54 3h1lA1 LYS 175 HB3 -0.46 -0.05 0.02 -0.04 1.79 1.26 3h1lA1 LYS 175 HG2 -0.10 -0.04 -0.01 -0.04 1.46 1.28 3h1lA1 LYS 175 HG3 -0.09 0.14 0.02 -0.04 1.46 1.48 3h1lA1 LYS 175 HD2 -0.06 -0.04 -0.06 -0.04 1.69 1.48 3h1lA1 LYS 175 HD3 -0.11 -0.08 -0.15 -0.04 1.68 1.30 3h1lA1 LYS 175 HE2 -0.20 0.03 -0.03 -0.04 2.99 2.74 3h1lA1 LYS 175 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.86 3h1lA1 HIS 176 H -0.00 0.26 -0.34 -0.55 8.41 7.78 3h1lA1 HIS 176 HA 0.02 0.21 1.01 -0.75 4.63 5.12 3h1lA1 HIS 176 HB2 0.02 0.06 0.06 -0.04 3.26 3.36 3h1lA1 HIS 176 HB3 0.01 -0.10 0.07 -0.04 3.20 3.13 3h1lA1 HIS 176 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 3h1lA1 HIS 176 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 3h1lA1 LEU 177 H 0.10 0.71 0.12 -0.55 8.37 8.76 3h1lA1 LEU 177 HA 0.01 -0.09 0.38 -0.75 4.35 3.90 3h1lA1 LEU 177 HB2 0.08 0.11 0.05 -0.04 1.64 1.84 3h1lA1 LEU 177 HB3 -0.23 -0.07 -0.13 -0.04 1.64 1.17 3h1lA1 LEU 177 HG 0.07 0.05 -0.16 -0.04 1.64 1.56 3h1lA1 LEU 177 HD13 0.10 -0.02 -0.36 -0.04 0.93 0.62 3h1lA1 LEU 177 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.77 3h1lA1 THR 178 H -0.06 0.01 0.22 -0.55 8.28 7.90 3h1lA1 THR 178 HA -0.08 0.30 0.88 -0.75 4.39 4.73 3h1lA1 THR 178 HB -0.04 -0.13 0.12 -0.04 4.32 4.24 3h1lA1 THR 178 HG23 -0.04 -0.09 0.08 -0.04 1.22 1.13 3h1lA1 ARG 179 H -0.08 0.23 0.16 -0.55 8.46 8.21 3h1lA1 ARG 179 HA -0.13 0.10 0.34 -0.75 4.34 3.89 3h1lA1 ARG 179 HB2 -0.06 0.03 0.17 -0.04 1.90 2.00 3h1lA1 ARG 179 HB3 -0.05 -0.04 0.12 -0.04 1.80 1.79 3h1lA1 ARG 179 HG2 -0.05 -0.00 -0.07 -0.04 1.67 1.50 3h1lA1 ARG 179 HG3 -0.07 0.08 0.08 -0.04 1.67 1.71 3h1lA1 ARG 179 HD2 -0.04 -0.07 0.08 -0.04 3.22 3.15 3h1lA1 ARG 179 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 3h1lA1 ALA 180 H -0.05 0.07 -0.27 -0.55 8.40 7.60 3h1lA1 ALA 180 HA -0.04 0.09 0.34 -0.75 4.34 3.98 3h1lA1 ALA 180 HB3 -0.03 0.01 0.04 -0.04 1.41 1.40 3h1lA1 ASP 181 H -0.05 0.15 -0.17 -0.55 8.40 7.78 3h1lA1 ASP 181 HA -0.01 0.04 0.33 -0.75 4.63 4.24 3h1lA1 ASP 181 HB2 -0.07 0.09 0.05 -0.04 2.71 2.74 3h1lA1 ASP 181 HB3 -0.00 0.00 -0.01 -0.04 2.70 2.65 3h1lA1 LEU 182 H -0.11 0.42 -0.18 -0.55 8.37 7.95 3h1lA1 LEU 182 HA -0.08 -0.01 0.35 -0.75 4.35 3.85 3h1lA1 LEU 182 HB2 -0.12 0.09 0.00 -0.04 1.64 1.57 3h1lA1 LEU 182 HB3 -0.13 -0.01 -0.05 -0.04 1.64 1.40 3h1lA1 LEU 182 HG -0.26 0.12 -0.15 -0.04 1.64 1.31 3h1lA1 LEU 182 HD13 -0.49 0.01 -0.16 -0.04 0.93 0.25 3h1lA1 LEU 182 HD23 -0.32 -0.05 -0.16 -0.04 0.89 0.32 3h1lA1 ALA 183 H -0.06 0.56 -0.15 -0.55 8.40 8.21 3h1lA1 ALA 183 HA -0.04 0.06 0.36 -0.75 4.34 3.96 3h1lA1 ALA 183 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 3h1lA1 SER 184 H -0.02 0.79 0.08 -0.55 8.46 8.76 3h1lA1 SER 184 HA -0.05 0.00 0.33 -0.75 4.49 4.02 3h1lA1 SER 184 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 3h1lA1 SER 184 HB3 -0.02 0.11 0.08 -0.04 3.93 4.06 3h1lA1 TYR 185 H 0.08 0.48 -0.55 -0.55 8.29 7.75 3h1lA1 TYR 185 HA -0.01 0.00 0.44 -0.75 4.56 4.24 3h1lA1 TYR 185 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.06 3h1lA1 TYR 185 HB3 -0.11 0.16 0.15 -0.04 2.98 3.14 3h1lA1 TYR 185 HD2 -0.15 0.05 -0.18 -0.04 7.15 6.82 3h1lA1 TYR 185 HE2 -0.19 0.05 -0.08 -0.04 6.85 6.59 3h1lA1 ILE 186 H -0.02 0.61 0.03 -0.55 8.25 8.32 3h1lA1 ILE 186 HA -0.68 -0.06 0.40 -0.75 4.18 3.08 3h1lA1 ILE 186 HB -0.06 0.09 0.13 -0.04 1.89 2.01 3h1lA1 ILE 186 HG12 -0.21 -0.14 0.01 -0.04 1.49 1.11 3h1lA1 ILE 186 HG13 -0.06 0.57 0.22 -0.04 1.21 1.90 3h1lA1 ILE 186 HG23 0.06 0.00 -0.02 -0.04 0.93 0.93 3h1lA1 ILE 186 HD13 -0.03 -0.04 -0.11 -0.04 0.88 0.65 3h1lA1 ASP 187 H -0.08 0.58 -0.10 -0.55 8.40 8.25 3h1lA1 ASP 187 HA -0.03 0.07 0.32 -0.75 4.63 4.23 3h1lA1 ASP 187 HB2 -0.07 -0.00 0.08 -0.04 2.71 2.68 3h1lA1 ASP 187 HB3 -0.06 -0.05 -0.07 -0.04 2.70 2.48 3h1lA1 THR 188 H -0.22 0.50 -0.21 -0.55 8.28 7.80 3h1lA1 THR 188 HA -0.20 0.04 0.46 -0.75 4.39 3.94 3h1lA1 THR 188 HB -0.78 -0.00 0.05 -0.04 4.32 3.54 3h1lA1 THR 188 HG23 -0.29 -0.03 0.01 -0.04 1.22 0.86 3h1lA1 HIS 189 H -0.38 0.50 -0.14 -0.55 8.41 7.85 3h1lA1 HIS 189 HA -0.17 0.22 0.97 -0.75 4.63 4.91 3h1lA1 HIS 189 HB2 -0.71 0.04 0.05 -0.04 3.26 2.60 3h1lA1 HIS 189 HB3 -0.30 -0.08 -0.05 -0.04 3.20 2.73 3h1lA1 HIS 189 HD2 -1.62 -0.05 0.02 -0.04 6.97 5.27 3h1lA1 HIS 189 HE1 0.03 0.04 -0.05 -0.04 7.75 7.74 3h1lA1 PHE 190 H 0.02 0.40 0.14 -0.55 8.34 8.34 3h1lA1 PHE 190 HA -0.01 -0.03 0.45 -0.75 4.62 4.27 3h1lA1 PHE 190 HB2 -0.00 0.24 0.30 -0.04 3.15 3.66 3h1lA1 PHE 190 HB3 0.00 0.03 0.18 -0.04 3.06 3.23 3h1lA1 PHE 190 HD2 0.02 0.07 -0.12 -0.04 7.28 7.20 3h1lA1 PHE 190 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.37 3h1lA1 PHE 190 HZ 0.36 -0.05 -0.07 -0.04 7.32 7.53 3h1lA1 LYS 191 H 0.06 0.57 0.14 -0.55 8.42 8.64 3h1lA1 LYS 191 HA 0.02 0.12 0.91 -0.75 4.32 4.62 3h1lA1 LYS 191 HB2 -0.01 0.09 -0.03 -0.04 1.87 1.88 3h1lA1 LYS 191 HB3 -0.00 -0.02 -0.05 -0.04 1.79 1.68 3h1lA1 LYS 191 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.29 3h1lA1 LYS 191 HG3 -0.01 0.07 -0.61 -0.04 1.46 0.87 3h1lA1 LYS 191 HD2 -0.05 0.10 -0.04 -0.04 1.69 1.67 3h1lA1 LYS 191 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 3h1lA1 LYS 191 HE2 -0.02 -0.12 0.02 -0.04 2.99 2.83 3h1lA1 LYS 191 HE3 -0.06 0.45 0.09 -0.04 2.99 3.43 3h1lA1 ALA 192 H -0.01 0.14 0.06 -0.55 8.40 8.05 3h1lA1 ALA 192 HA -0.10 -0.04 0.26 -0.75 4.34 3.70 3h1lA1 ALA 192 HB3 -0.02 -0.03 -0.03 -0.04 1.41 1.29 3h1lA1 PRO 193 HA -0.01 0.08 0.21 -0.51 4.44 4.21 3h1lA1 PRO 193 HB2 0.00 0.05 -0.09 -0.04 2.28 2.20 3h1lA1 PRO 193 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 3h1lA1 PRO 193 HG2 -0.01 0.03 -0.07 -0.04 2.03 1.94 3h1lA1 PRO 193 HG3 -0.00 0.36 0.09 -0.04 2.03 2.45 3h1lA1 PRO 193 HD2 -0.01 -0.10 -0.30 -0.04 3.68 3.23 3h1lA1 PRO 193 HD3 -0.00 0.25 0.10 -0.04 3.65 3.96 3h1lA1 ARG 194 H -0.02 0.46 -0.32 -0.55 8.46 8.03 3h1lA1 ARG 194 HA 0.00 0.16 0.79 -0.75 4.34 4.54 3h1lA1 ARG 194 HB2 -0.01 0.12 0.17 -0.04 1.90 2.14 3h1lA1 ARG 194 HB3 -0.02 -0.14 0.20 -0.04 1.80 1.79 3h1lA1 ARG 194 HG2 0.01 -0.01 0.09 -0.04 1.67 1.71 3h1lA1 ARG 194 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.50 3h1lA1 ARG 194 HD2 0.01 -0.04 0.10 -0.04 3.22 3.26 3h1lA1 ARG 194 HD3 -0.01 0.04 0.09 -0.04 3.22 3.30 3h1lA1 MET 195 H -0.05 0.52 -0.16 -0.55 8.47 8.23 3h1lA1 MET 195 HA -0.02 0.15 0.78 -0.75 4.52 4.67 3h1lA1 MET 195 HB2 -0.17 -0.00 -0.07 -0.04 2.15 1.87 3h1lA1 MET 195 HB3 -0.15 -0.16 -0.11 -0.04 2.03 1.57 3h1lA1 MET 195 HG2 -0.10 -0.02 -0.28 -0.04 2.63 2.19 3h1lA1 MET 195 HG3 -0.07 0.20 -0.50 -0.04 2.56 2.15 3h1lA1 MET 195 HE3 -0.04 0.00 -0.54 -0.04 2.10 1.48 3h1lA1 VAL 196 H 0.03 0.07 0.00 -0.55 8.24 7.79 3h1lA1 VAL 196 HA 0.01 0.16 0.81 -0.75 4.13 4.35 3h1lA1 VAL 196 HB 0.14 -0.02 0.19 -0.04 2.12 2.39 3h1lA1 VAL 196 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 3h1lA1 VAL 196 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 3h1lA1 LEU 197 H 0.02 0.49 0.26 -0.55 8.37 8.60 3h1lA1 LEU 197 HA 0.16 0.12 0.82 -0.75 4.35 4.70 3h1lA1 LEU 197 HB2 0.07 -0.04 0.06 -0.04 1.64 1.69 3h1lA1 LEU 197 HB3 0.14 -0.03 0.21 -0.04 1.64 1.93 3h1lA1 LEU 197 HG 0.19 0.01 -0.16 -0.04 1.64 1.65 3h1lA1 LEU 197 HD13 0.33 0.02 -0.13 -0.04 0.93 1.10 3h1lA1 LEU 197 HD23 0.44 -0.02 -0.09 -0.04 0.89 1.18 3h1lA1 ALA 198 H 0.33 0.74 0.54 -0.55 8.40 9.46 3h1lA1 ALA 198 HA 0.11 0.37 1.10 -0.75 4.34 5.17 3h1lA1 ALA 198 HB3 0.12 -0.01 0.01 -0.04 1.41 1.48 3h1lA1 ALA 199 H 0.08 0.50 0.46 -0.55 8.40 8.90 3h1lA1 ALA 199 HA 0.13 0.22 0.83 -0.75 4.34 4.77 3h1lA1 ALA 199 HB3 0.09 -0.01 -0.01 -0.04 1.41 1.44 3h1lA1 ALA 200 H 0.06 0.54 0.40 -0.55 8.40 8.86 3h1lA1 ALA 200 HA 0.02 0.14 0.80 -0.75 4.34 4.55 3h1lA1 ALA 200 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 3h1lA1 GLY 201 H 0.01 0.63 0.47 -0.55 8.43 8.99 3h1lA1 GLY 201 HA2 0.01 -0.04 0.42 -0.51 4.01 3.90 3h1lA1 GLY 201 HA3 0.02 0.19 1.00 -0.51 4.01 4.71 3h1lA1 GLY 202 H 0.01 0.42 0.10 -0.55 8.43 8.42 3h1lA1 GLY 202 HA2 0.01 0.33 0.84 -0.51 4.01 4.67 3h1lA1 GLY 202 HA3 0.01 0.21 0.42 -0.51 4.01 4.14 3h1lA1 ILE 203 H 0.02 0.39 0.06 -0.55 8.25 8.17 3h1lA1 ILE 203 HA 0.02 0.21 0.79 -0.75 4.18 4.44 3h1lA1 ILE 203 HB 0.04 -0.02 -0.28 -0.04 1.89 1.59 3h1lA1 ILE 203 HG12 0.01 0.13 -0.15 -0.04 1.49 1.45 3h1lA1 ILE 203 HG13 0.02 -0.11 -0.87 -0.04 1.21 0.20 3h1lA1 ILE 203 HG23 0.03 0.01 -0.24 -0.04 0.93 0.68 3h1lA1 ILE 203 HD13 0.03 -0.01 -0.27 -0.04 0.88 0.58 3h1lA1 SER 204 H 0.02 0.19 0.06 -0.55 8.46 8.18 3h1lA1 SER 204 HA 0.04 0.18 0.70 -0.75 4.49 4.65 3h1lA1 SER 204 HB2 0.02 0.14 0.06 -0.04 3.95 4.13 3h1lA1 SER 204 HB3 0.01 0.01 0.16 -0.04 3.93 4.08 3h1lA1 HIS 205 H 0.13 0.27 0.15 -0.55 8.41 8.41 3h1lA1 HIS 205 HA 0.02 0.11 0.23 -0.75 4.63 4.23 3h1lA1 HIS 205 HB2 0.01 0.08 0.10 -0.04 3.26 3.41 3h1lA1 HIS 205 HB3 0.01 -0.05 0.12 -0.04 3.20 3.23 3h1lA1 HIS 205 HD2 0.01 -0.00 -0.11 -0.04 6.97 6.81 3h1lA1 HIS 205 HE1 0.02 0.17 -0.30 -0.04 7.75 7.60 3h1lA1 LYS 206 H 0.03 0.08 -0.21 -0.55 8.42 7.77 3h1lA1 LYS 206 HA -0.19 0.12 0.31 -0.75 4.32 3.80 3h1lA1 LYS 206 HB2 -0.01 0.04 0.05 -0.04 1.87 1.92 3h1lA1 LYS 206 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 3h1lA1 LYS 206 HG2 -0.03 -0.00 -0.29 -0.04 1.46 1.10 3h1lA1 LYS 206 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 3h1lA1 LYS 206 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 3h1lA1 LYS 206 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 3h1lA1 LYS 206 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 3h1lA1 LYS 206 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3h1lA1 GLU 207 H -0.02 0.06 -0.21 -0.55 8.60 7.88 3h1lA1 GLU 207 HA -0.02 0.07 0.37 -0.75 4.29 3.95 3h1lA1 GLU 207 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 3h1lA1 GLU 207 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.94 3h1lA1 GLU 207 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 3h1lA1 GLU 207 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.27 3h1lA1 LEU 208 H -0.03 0.55 -0.35 -0.55 8.37 8.00 3h1lA1 LEU 208 HA 0.01 0.00 0.32 -0.75 4.35 3.92 3h1lA1 LEU 208 HB2 0.03 -0.04 -0.08 -0.04 1.64 1.50 3h1lA1 LEU 208 HB3 -0.01 0.21 0.08 -0.04 1.64 1.88 3h1lA1 LEU 208 HG 0.06 0.01 -0.32 -0.04 1.64 1.35 3h1lA1 LEU 208 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 3h1lA1 LEU 208 HD23 0.11 0.00 -0.21 -0.04 0.89 0.75 3h1lA1 VAL 209 H -0.16 0.63 -0.04 -0.55 8.24 8.12 3h1lA1 VAL 209 HA -0.01 0.01 0.28 -0.75 4.13 3.66 3h1lA1 VAL 209 HB -0.29 0.02 0.02 -0.04 2.12 1.82 3h1lA1 VAL 209 HG13 -0.16 -0.01 0.04 -0.04 0.97 0.80 3h1lA1 VAL 209 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 3h1lA1 ASP 210 H -0.04 0.35 -0.58 -0.55 8.40 7.58 3h1lA1 ASP 210 HA -0.01 0.03 0.40 -0.75 4.63 4.29 3h1lA1 ASP 210 HB2 -0.01 0.15 0.18 -0.04 2.71 2.99 3h1lA1 ASP 210 HB3 -0.01 -0.04 -0.04 -0.04 2.70 2.57 3h1lA1 ALA 211 H 0.01 0.60 0.06 -0.55 8.40 8.52 3h1lA1 ALA 211 HA 0.09 -0.01 0.34 -0.75 4.34 4.01 3h1lA1 ALA 211 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 3h1lA1 ALA 212 H 0.05 0.42 -0.60 -0.55 8.40 7.73 3h1lA1 ALA 212 HA 0.03 -0.03 0.37 -0.75 4.34 3.96 3h1lA1 ALA 212 HB3 0.20 0.05 0.01 -0.04 1.41 1.62 3h1lA1 ARG 213 H 0.05 0.59 0.04 -0.55 8.46 8.58 3h1lA1 ARG 213 HA 0.05 -0.02 0.29 -0.75 4.34 3.91 3h1lA1 ARG 213 HB2 -0.00 0.10 0.11 -0.04 1.90 2.07 3h1lA1 ARG 213 HB3 0.00 -0.07 0.03 -0.04 1.80 1.72 3h1lA1 ARG 213 HG2 0.02 -0.10 0.06 -0.04 1.67 1.62 3h1lA1 ARG 213 HG3 0.02 0.45 0.19 -0.04 1.67 2.29 3h1lA1 ARG 213 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3h1lA1 ARG 213 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 3h1lA1 GLN 214 H -0.02 0.34 -0.71 -0.55 8.47 7.54 3h1lA1 GLN 214 HA -0.12 0.04 0.44 -0.75 4.36 3.97 3h1lA1 GLN 214 HB2 -0.12 0.01 -0.02 -0.04 2.15 1.98 3h1lA1 GLN 214 HB3 -0.36 0.07 0.05 -0.04 2.02 1.73 3h1lA1 GLN 214 HG2 -0.53 -0.00 -0.13 -0.04 2.40 1.69 3h1lA1 GLN 214 HG3 -0.19 -0.01 -0.00 -0.04 2.39 2.14 3h1lA1 GLN 214 HE21 -0.06 -0.04 -0.05 -0.04 6.97 6.78 3h1lA1 GLN 214 HE22 -0.09 0.01 -0.04 -0.04 7.69 7.53 3h1lA1 HIS 215 H -0.01 0.49 0.07 -0.55 8.41 8.42 3h1lA1 HIS 215 HA -0.07 0.17 0.87 -0.75 4.63 4.84 3h1lA1 HIS 215 HB2 -0.41 0.02 -0.04 -0.04 3.26 2.79 3h1lA1 HIS 215 HB3 -0.19 -0.04 0.06 -0.04 3.20 2.99 3h1lA1 HIS 215 HD2 -0.07 -0.00 -0.03 -0.04 6.97 6.82 3h1lA1 HIS 215 HE1 -0.07 -0.07 -0.02 -0.04 7.75 7.55 3h1lA1 PHE 216 H 0.04 0.80 -0.01 -0.55 8.34 8.62 3h1lA1 PHE 216 HA 0.04 0.10 0.65 -0.75 4.62 4.66 3h1lA1 PHE 216 HB2 0.04 0.09 0.07 -0.04 3.15 3.31 3h1lA1 PHE 216 HB3 0.03 -0.10 0.09 -0.04 3.06 3.04 3h1lA1 PHE 216 HD2 0.03 0.03 -0.04 -0.04 7.28 7.26 3h1lA1 PHE 216 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.24 3h1lA1 PHE 216 HZ 0.01 -0.06 -0.13 -0.04 7.32 7.09 3h1lA1 SER 217 H 0.11 0.35 -0.48 -0.55 8.46 7.90 3h1lA1 SER 217 HA 0.06 0.17 0.73 -0.75 4.49 4.69 3h1lA1 SER 217 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 3h1lA1 SER 217 HB3 0.01 0.18 -0.07 -0.04 3.93 4.02 3h1lA1 GLY 218 H 0.07 0.21 -0.14 -0.55 8.43 8.03 3h1lA1 GLY 218 HA2 0.06 0.10 0.49 -0.51 4.01 4.15 3h1lA1 GLY 218 HA3 0.04 -0.01 0.24 -0.51 4.01 3.77 3h1lA1 VAL 219 H 0.07 0.21 0.15 -0.55 8.24 8.12 3h1lA1 VAL 219 HA -0.04 0.18 0.91 -0.75 4.13 4.42 3h1lA1 VAL 219 HB 0.28 -0.04 0.10 -0.04 2.12 2.41 3h1lA1 VAL 219 HG13 -0.12 0.00 -0.07 -0.04 0.97 0.73 3h1lA1 VAL 219 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 3h1lA1 SER 220 H -0.12 0.25 0.05 -0.55 8.46 8.09 3h1lA1 SER 220 HA 0.10 0.08 0.96 -0.75 4.49 4.88 3h1lA1 SER 220 HB2 0.01 0.06 -0.09 -0.04 3.95 3.89 3h1lA1 SER 220 HB3 0.02 0.08 -0.10 -0.04 3.93 3.88 3h1lA1 PHE 221 H 0.35 0.04 0.13 -0.55 8.34 8.31 3h1lA1 PHE 221 HA 0.02 0.23 0.93 -0.75 4.62 5.05 3h1lA1 PHE 221 HB2 0.02 -0.10 0.16 -0.04 3.15 3.19 3h1lA1 PHE 221 HB3 0.02 0.00 -0.01 -0.04 3.06 3.04 3h1lA1 PHE 221 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 3h1lA1 PHE 221 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 3h1lA1 PHE 221 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 3h1lA1 THR 222 H 0.21 -0.02 0.14 -0.55 8.28 8.07 3h1lA1 THR 222 HA 0.19 0.21 0.60 -0.75 4.39 4.63 3h1lA1 THR 222 HB 0.23 -0.23 0.24 -0.04 4.32 4.51 3h1lA1 THR 222 HG23 0.14 0.04 0.06 -0.04 1.22 1.42 3h1lA1 TYR 223 H 0.73 0.00 0.17 -0.55 8.29 8.65 3h1lA1 TYR 223 HA 0.02 0.24 0.58 -0.75 4.56 4.65 3h1lA1 TYR 223 HB2 0.02 0.08 0.03 -0.04 3.06 3.15 3h1lA1 TYR 223 HB3 0.02 0.03 0.07 -0.04 2.98 3.07 3h1lA1 TYR 223 HD2 0.02 0.03 0.08 -0.04 7.15 7.24 3h1lA1 TYR 223 HE2 0.02 0.02 0.02 -0.04 6.85 6.86 3h1lA1 LYS 224 H -0.37 -0.04 0.01 -0.55 8.42 7.47 3h1lA1 LYS 224 HA -0.47 0.11 0.35 -0.75 4.32 3.56 3h1lA1 LYS 224 HB2 -0.14 -0.14 0.11 -0.04 1.87 1.67 3h1lA1 LYS 224 HB3 -0.17 0.14 -0.02 -0.04 1.79 1.70 3h1lA1 LYS 224 HG2 -0.63 -0.10 0.10 -0.04 1.46 0.78 3h1lA1 LYS 224 HG3 -0.15 0.02 0.05 -0.04 1.46 1.34 3h1lA1 LYS 224 HD2 -0.21 0.08 0.02 -0.04 1.69 1.53 3h1lA1 LYS 224 HD3 -0.59 0.01 0.02 -0.04 1.68 1.08 3h1lA1 LYS 224 HE2 -0.10 0.03 0.00 -0.04 2.99 2.89 3h1lA1 LYS 224 HE3 -0.10 -0.03 0.02 -0.04 2.99 2.83 3h1lA1 GLU 225 H -0.03 -0.06 -0.24 -0.55 8.60 7.72 3h1lA1 GLU 225 HA -0.03 0.13 0.35 -0.75 4.29 3.98 3h1lA1 GLU 225 HB2 0.05 -0.00 -0.02 -0.04 2.09 2.08 3h1lA1 GLU 225 HB3 0.03 0.10 0.02 -0.04 1.99 2.09 3h1lA1 GLU 225 HG2 0.02 0.11 0.07 -0.04 2.34 2.50 3h1lA1 GLU 225 HG3 0.03 -0.16 0.07 -0.04 2.34 2.24 3h1lA1 ASP 226 H 0.01 0.08 -0.55 -0.55 8.40 7.39 3h1lA1 ASP 226 HA 0.01 0.17 0.61 -0.75 4.63 4.67 3h1lA1 ASP 226 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 3h1lA1 ASP 226 HB3 0.03 -0.04 0.05 -0.04 2.70 2.71 3h1lA1 ALA 227 H -0.04 0.39 -0.26 -0.55 8.40 7.95 3h1lA1 ALA 227 HA 0.02 0.05 0.71 -0.75 4.34 4.36 3h1lA1 ALA 227 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.32 3h1lA1 VAL 228 H 0.03 0.12 0.10 -0.55 8.24 7.93 3h1lA1 VAL 228 HA 0.03 0.21 0.77 -0.75 4.13 4.38 3h1lA1 VAL 228 HB 0.03 0.07 0.00 -0.04 2.12 2.19 3h1lA1 VAL 228 HG13 0.04 -0.03 0.14 -0.04 0.97 1.08 3h1lA1 VAL 228 HG23 0.06 0.03 -0.04 -0.04 0.95 0.97 3h1lA1 PRO 229 HA 0.04 -0.05 0.36 -0.51 4.44 4.28 3h1lA1 PRO 229 HB2 0.10 0.03 -0.08 -0.04 2.28 2.29 3h1lA1 PRO 229 HB3 0.04 -0.02 0.07 -0.04 2.02 2.08 3h1lA1 PRO 229 HG2 0.18 0.00 0.02 -0.04 2.03 2.18 3h1lA1 PRO 229 HG3 0.10 0.05 0.05 -0.04 2.03 2.19 3h1lA1 PRO 229 HD2 0.05 0.13 0.24 -0.04 3.68 4.05 3h1lA1 PRO 229 HD3 0.02 0.23 0.13 -0.04 3.65 3.98 3h1lA1 ILE 230 H 0.05 0.12 0.19 -0.55 8.25 8.06 3h1lA1 ILE 230 HA 0.06 0.16 0.82 -0.75 4.18 4.47 3h1lA1 ILE 230 HB 0.04 -0.06 0.11 -0.04 1.89 1.93 3h1lA1 ILE 230 HG12 0.05 0.08 0.01 -0.04 1.49 1.60 3h1lA1 ILE 230 HG13 0.05 0.04 -0.05 -0.04 1.21 1.21 3h1lA1 ILE 230 HG23 0.04 0.02 -0.03 -0.04 0.93 0.92 3h1lA1 ILE 230 HD13 0.04 -0.02 0.01 -0.04 0.88 0.88 3h1lA1 LEU 231 H 0.01 0.12 0.08 -0.55 8.37 8.04 3h1lA1 LEU 231 HA -0.01 0.19 0.68 -0.75 4.35 4.45 3h1lA1 LEU 231 HB2 -0.10 -0.07 0.06 -0.04 1.64 1.49 3h1lA1 LEU 231 HB3 -0.12 0.08 -0.12 -0.04 1.64 1.43 3h1lA1 LEU 231 HG -0.13 0.04 -0.15 -0.04 1.64 1.35 3h1lA1 LEU 231 HD13 -0.93 -0.03 -0.11 -0.04 0.93 -0.17 3h1lA1 LEU 231 HD23 -0.16 0.02 -0.02 -0.04 0.89 0.68 3h1lA1 PRO 232 HA 0.01 -0.01 0.49 -0.51 4.44 4.42 3h1lA1 PRO 232 HB2 0.01 0.07 0.06 -0.04 2.28 2.38 3h1lA1 PRO 232 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 3h1lA1 PRO 232 HG2 -0.02 0.00 0.14 -0.04 2.03 2.12 3h1lA1 PRO 232 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 3h1lA1 PRO 232 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 3h1lA1 PRO 232 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 3h1lA1 ARG 233 H 0.02 0.07 0.18 -0.55 8.46 8.18 3h1lA1 ARG 233 HA 0.02 0.01 0.31 -0.75 4.34 3.92 3h1lA1 ARG 233 HB2 0.04 -0.01 0.16 -0.04 1.90 2.04 3h1lA1 ARG 233 HB3 0.05 0.01 -0.10 -0.04 1.80 1.72 3h1lA1 ARG 233 HG2 0.07 0.03 0.03 -0.04 1.67 1.76 3h1lA1 ARG 233 HG3 0.05 -0.00 0.07 -0.04 1.67 1.74 3h1lA1 ARG 233 HD2 0.04 -0.03 0.03 -0.04 3.22 3.23 3h1lA1 ARG 233 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.22 3h1lA1 CYS 234 H 0.05 0.13 0.13 -0.55 8.50 8.26 3h1lA1 CYS 234 HA 0.08 0.15 0.92 -0.75 4.58 4.97 3h1lA1 CYS 234 HB2 -0.05 -0.05 0.11 -0.04 2.97 2.94 3h1lA1 CYS 234 HB3 0.12 0.08 -0.07 -0.04 2.97 3.06 3h1lA1 ARG 235 H 0.13 0.18 0.08 -0.55 8.46 8.30 3h1lA1 ARG 235 HA 0.17 0.07 0.68 -0.75 4.34 4.51 3h1lA1 ARG 235 HB2 0.08 -0.04 0.00 -0.04 1.90 1.90 3h1lA1 ARG 235 HB3 0.08 0.03 0.08 -0.04 1.80 1.94 3h1lA1 ARG 235 HG2 0.06 0.16 -0.66 -0.04 1.67 1.19 3h1lA1 ARG 235 HG3 0.07 -0.03 -0.04 -0.04 1.67 1.62 3h1lA1 ARG 235 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 3h1lA1 ARG 235 HD3 0.03 -0.07 -0.05 -0.04 3.22 3.09 3h1lA1 PHE 236 H 0.28 0.10 0.22 -0.55 8.34 8.39 3h1lA1 PHE 236 HA -0.13 0.30 0.68 -0.75 4.62 4.72 3h1lA1 PHE 236 HB2 0.05 -0.04 0.13 -0.04 3.15 3.25 3h1lA1 PHE 236 HB3 0.01 -0.04 0.16 -0.04 3.06 3.15 3h1lA1 PHE 236 HD2 -0.35 -0.04 -0.11 -0.04 7.28 6.74 3h1lA1 PHE 236 HE2 -0.16 0.08 -0.06 -0.04 7.38 7.20 3h1lA1 PHE 236 HZ -0.04 0.10 -0.08 -0.04 7.32 7.26 3h1lA1 THR 237 H -0.82 0.73 0.34 -0.55 8.28 7.98 3h1lA1 THR 237 HA -0.16 0.10 0.98 -0.75 4.39 4.55 3h1lA1 THR 237 HB -0.25 0.12 0.09 -0.04 4.32 4.24 3h1lA1 THR 237 HG23 -0.16 -0.04 -0.28 -0.04 1.22 0.71 3h1lA1 GLY 238 H -0.11 0.10 0.11 -0.55 8.43 7.99 3h1lA1 GLY 238 HA2 -0.13 0.12 0.32 -0.51 4.01 3.81 3h1lA1 GLY 238 HA3 0.01 -0.03 0.29 -0.51 4.01 3.77 3h1lA1 SER 239 H -0.17 0.23 0.35 -0.55 8.46 8.32 3h1lA1 SER 239 HA -0.44 0.06 0.65 -0.75 4.49 4.01 3h1lA1 SER 239 HB2 -0.18 -0.16 0.19 -0.04 3.95 3.76 3h1lA1 SER 239 HB3 -0.21 0.05 -0.28 -0.04 3.93 3.45 3h1lA1 GLU 240 H -0.15 0.26 0.25 -0.55 8.60 8.41 3h1lA1 GLU 240 HA -0.02 0.35 0.88 -0.75 4.29 4.74 3h1lA1 GLU 240 HB2 0.05 -0.03 -0.04 -0.04 2.09 2.02 3h1lA1 GLU 240 HB3 0.19 0.08 -0.17 -0.04 1.99 2.05 3h1lA1 GLU 240 HG2 -0.06 -0.01 -0.06 -0.04 2.34 2.17 3h1lA1 GLU 240 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.20 3h1lA1 ILE 241 H -0.05 0.56 0.23 -0.55 8.25 8.44 3h1lA1 ILE 241 HA -0.10 0.10 0.78 -0.75 4.18 4.20 3h1lA1 ILE 241 HB -0.13 0.08 -0.02 -0.04 1.89 1.78 3h1lA1 ILE 241 HG12 -0.39 -0.06 -0.27 -0.04 1.49 0.73 3h1lA1 ILE 241 HG13 -0.23 -0.01 0.01 -0.04 1.21 0.94 3h1lA1 ILE 241 HG23 -0.09 0.04 0.12 -0.04 0.93 0.96 3h1lA1 ILE 241 HD13 -0.46 -0.00 -0.04 -0.04 0.88 0.34 3h1lA1 ARG 242 H -0.09 0.22 0.09 -0.55 8.46 8.13 3h1lA1 ARG 242 HA -0.05 0.19 1.03 -0.75 4.34 4.75 3h1lA1 ARG 242 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.96 3h1lA1 ARG 242 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.70 3h1lA1 ARG 242 HG2 -0.01 0.04 -0.26 -0.04 1.67 1.40 3h1lA1 ARG 242 HG3 -0.01 -0.02 -0.18 -0.04 1.67 1.42 3h1lA1 ARG 242 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 3h1lA1 ARG 242 HD3 0.01 0.06 -0.10 -0.04 3.22 3.15 3h1lA1 ALA 243 H -0.04 0.80 0.29 -0.55 8.40 8.90 3h1lA1 ALA 243 HA -0.06 0.11 0.82 -0.75 4.34 4.46 3h1lA1 ALA 243 HB3 -0.02 0.01 0.15 -0.04 1.41 1.50 3h1lA1 ARG 244 H -0.01 0.22 0.13 -0.55 8.46 8.25 3h1lA1 ARG 244 HA 0.02 0.33 0.99 -0.75 4.34 4.92 3h1lA1 ARG 244 HB2 0.01 0.02 -0.08 -0.04 1.90 1.80 3h1lA1 ARG 244 HB3 0.00 0.01 0.06 -0.04 1.80 1.84 3h1lA1 ARG 244 HG2 0.01 -0.10 -0.14 -0.04 1.67 1.41 3h1lA1 ARG 244 HG3 0.02 0.05 0.10 -0.04 1.67 1.80 3h1lA1 ARG 244 HD2 0.01 0.02 -0.14 -0.04 3.22 3.08 3h1lA1 ARG 244 HD3 0.01 0.04 -0.06 -0.04 3.22 3.17 3h1lA1 ASP 245 H 0.03 0.45 -0.10 -0.55 8.40 8.23 3h1lA1 ASP 245 HA 0.02 0.11 0.52 -0.75 4.63 4.53 3h1lA1 ASP 245 HB2 0.03 0.16 -0.14 -0.04 2.71 2.71 3h1lA1 ASP 245 HB3 0.03 -0.04 0.16 -0.04 2.70 2.82 3h1lA1 ASP 246 H 0.02 0.22 0.06 -0.55 8.40 8.15 3h1lA1 ASP 246 HA 0.03 0.05 0.42 -0.75 4.63 4.37 3h1lA1 ASP 246 HB2 0.02 0.02 0.06 -0.04 2.71 2.77 3h1lA1 ASP 246 HB3 0.02 0.08 0.16 -0.04 2.70 2.92 3h1lA1 ALA 247 H 0.02 -0.07 -0.76 -0.55 8.40 7.04 3h1lA1 ALA 247 HA 0.02 0.20 0.67 -0.75 4.34 4.47 3h1lA1 ALA 247 HB3 0.01 -0.01 0.02 -0.04 1.41 1.40 3h1lA1 LEU 248 H 0.03 0.32 -0.12 -0.55 8.37 8.06 3h1lA1 LEU 248 HA 0.03 0.12 0.67 -0.75 4.35 4.40 3h1lA1 LEU 248 HB2 0.05 0.02 0.14 -0.04 1.64 1.81 3h1lA1 LEU 248 HB3 0.04 -0.01 0.13 -0.04 1.64 1.77 3h1lA1 LEU 248 HG 0.03 -0.01 0.11 -0.04 1.64 1.73 3h1lA1 LEU 248 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 3h1lA1 LEU 248 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 3h1lA1 PRO 249 HA 0.03 0.08 0.43 -0.51 4.44 4.47 3h1lA1 PRO 249 HB2 0.00 0.01 0.01 -0.04 2.28 2.25 3h1lA1 PRO 249 HB3 0.01 0.03 0.14 -0.04 2.02 2.17 3h1lA1 PRO 249 HG2 0.03 -0.10 0.14 -0.04 2.03 2.06 3h1lA1 PRO 249 HG3 0.01 0.04 0.11 -0.04 2.03 2.16 3h1lA1 PRO 249 HD2 0.03 0.07 0.26 -0.04 3.68 4.00 3h1lA1 PRO 249 HD3 0.02 0.18 0.28 -0.04 3.65 4.09 3h1lA1 VAL 250 H 0.05 0.14 -0.01 -0.55 8.24 7.87 3h1lA1 VAL 250 HA 0.07 0.20 0.95 -0.75 4.13 4.59 3h1lA1 VAL 250 HB 0.04 0.13 0.06 -0.04 2.12 2.31 3h1lA1 VAL 250 HG13 -0.13 -0.00 -0.29 -0.04 0.97 0.51 3h1lA1 VAL 250 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.71 3h1lA1 ALA 251 H 0.09 0.67 0.34 -0.55 8.40 8.95 3h1lA1 ALA 251 HA 0.13 0.26 1.10 -0.75 4.34 5.07 3h1lA1 ALA 251 HB3 0.09 -0.01 -0.16 -0.04 1.41 1.28 3h1lA1 HIS 252 H 0.18 0.74 0.40 -0.55 8.41 9.19 3h1lA1 HIS 252 HA 0.03 0.27 1.07 -0.75 4.63 5.25 3h1lA1 HIS 252 HB2 0.05 -0.01 0.10 -0.04 3.26 3.37 3h1lA1 HIS 252 HB3 0.09 0.03 -0.12 -0.04 3.20 3.16 3h1lA1 HIS 252 HD2 0.06 0.06 -0.33 -0.04 6.97 6.72 3h1lA1 HIS 252 HE1 0.21 -0.03 -0.11 -0.04 7.75 7.77 3h1lA1 VAL 253 H -0.24 0.54 0.35 -0.55 8.24 8.34 3h1lA1 VAL 253 HA -0.13 0.34 1.17 -0.75 4.13 4.76 3h1lA1 VAL 253 HB -1.35 -0.06 0.04 -0.04 2.12 0.71 3h1lA1 VAL 253 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.70 3h1lA1 VAL 253 HG23 -0.10 -0.02 -0.28 -0.04 0.95 0.51 3h1lA1 ALA 254 H -0.15 0.55 0.37 -0.55 8.40 8.63 3h1lA1 ALA 254 HA -0.12 0.32 1.15 -0.75 4.34 4.93 3h1lA1 ALA 254 HB3 -0.35 -0.02 -0.03 -0.04 1.41 0.97 3h1lA1 LEU 255 H -0.40 0.53 0.36 -0.55 8.37 8.31 3h1lA1 LEU 255 HA -0.14 0.40 1.16 -0.75 4.35 5.03 3h1lA1 LEU 255 HB2 -0.49 -0.09 -0.11 -0.04 1.64 0.91 3h1lA1 LEU 255 HB3 -1.20 -0.05 0.06 -0.04 1.64 0.41 3h1lA1 LEU 255 HG -0.07 0.07 -0.06 -0.04 1.64 1.54 3h1lA1 LEU 255 HD13 -0.09 0.00 -0.11 -0.04 0.93 0.69 3h1lA1 LEU 255 HD23 -0.29 0.00 -0.11 -0.04 0.89 0.45 3h1lA1 ALA 256 H 0.09 0.51 0.36 -0.55 8.40 8.82 3h1lA1 ALA 256 HA 0.32 0.25 0.82 -0.75 4.34 4.97 3h1lA1 ALA 256 HB3 0.29 -0.02 -0.24 -0.04 1.41 1.39 3h1lA1 VAL 257 H 0.18 0.53 0.32 -0.55 8.24 8.72 3h1lA1 VAL 257 HA 0.08 0.13 0.82 -0.75 4.13 4.41 3h1lA1 VAL 257 HB -0.13 0.13 0.14 -0.04 2.12 2.22 3h1lA1 VAL 257 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 3h1lA1 VAL 257 HG23 -0.17 0.03 -0.02 -0.04 0.95 0.75 3h1lA1 GLU 258 H -0.87 0.16 0.13 -0.55 8.60 7.47 3h1lA1 GLU 258 HA -0.58 0.14 0.48 -0.75 4.29 3.57 3h1lA1 GLU 258 HB2 -1.50 -0.03 0.15 -0.04 2.09 0.67 3h1lA1 GLU 258 HB3 -0.37 0.03 0.09 -0.04 1.99 1.70 3h1lA1 GLU 258 HG2 -0.05 0.17 0.01 -0.04 2.34 2.43 3h1lA1 GLU 258 HG3 -0.06 -0.05 0.12 -0.04 2.34 2.31 3h1lA1 GLY 259 H -0.05 0.26 -0.22 -0.55 8.43 7.88 3h1lA1 GLY 259 HA2 -0.15 0.19 0.52 -0.51 4.01 4.06 3h1lA1 GLY 259 HA3 -0.09 -0.09 0.03 -0.51 4.01 3.36 3h1lA1 PRO 260 HA 0.11 0.16 0.50 -0.51 4.44 4.70 3h1lA1 PRO 260 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 3h1lA1 PRO 260 HB3 0.14 0.01 0.03 -0.04 2.02 2.16 3h1lA1 PRO 260 HG2 -0.12 0.01 0.02 -0.04 2.03 1.89 3h1lA1 PRO 260 HG3 -0.28 -0.06 -0.07 -0.04 2.03 1.58 3h1lA1 PRO 260 HD2 -0.26 0.05 0.06 -0.04 3.68 3.48 3h1lA1 PRO 260 HD3 -0.74 0.16 0.06 -0.04 3.65 3.08 3h1lA1 GLY 261 H -0.12 -0.04 -0.13 -0.55 8.43 7.58 3h1lA1 GLY 261 HA2 -0.21 -0.05 0.42 -0.51 4.01 3.66 3h1lA1 GLY 261 HA3 0.01 0.26 0.69 -0.51 4.01 4.46 3h1lA1 TRP 262 H -0.41 0.27 0.08 -0.55 7.97 7.37 3h1lA1 TRP 262 HA 0.04 -0.05 0.26 -0.75 4.62 4.12 3h1lA1 TRP 262 HB2 -0.04 0.06 0.03 -0.04 3.23 3.24 3h1lA1 TRP 262 HB3 -0.34 0.05 -0.18 -0.04 3.23 2.72 3h1lA1 TRP 262 HD1 0.03 -0.02 -0.45 -0.04 7.22 6.73 3h1lA1 TRP 262 HE1 0.10 -0.02 -0.18 -0.04 10.20 10.06 3h1lA1 TRP 262 HE3 -0.35 0.04 -0.04 -0.04 7.59 7.21 3h1lA1 TRP 262 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 3h1lA1 TRP 262 HZ3 0.09 -0.00 -0.05 -0.04 7.13 7.12 3h1lA1 TRP 262 HH2 0.04 -0.02 -0.03 -0.04 7.19 7.14 3h1lA1 ALA 263 H 0.30 0.16 -0.19 -0.55 8.40 8.12 3h1lA1 ALA 263 HA 0.31 0.02 0.34 -0.75 4.34 4.25 3h1lA1 ALA 263 HB3 0.16 -0.00 0.07 -0.04 1.41 1.59 3h1lA1 ASP 264 H 0.15 0.25 -0.11 -0.55 8.40 8.14 3h1lA1 ASP 264 HA 0.12 0.05 0.38 -0.75 4.63 4.43 3h1lA1 ASP 264 HB2 0.10 0.12 0.06 -0.04 2.71 2.95 3h1lA1 ASP 264 HB3 0.08 -0.09 0.01 -0.04 2.70 2.67 3h1lA1 PRO 265 HA 0.16 0.14 0.46 -0.51 4.44 4.70 3h1lA1 PRO 265 HB2 0.08 -0.02 0.02 -0.04 2.28 2.32 3h1lA1 PRO 265 HB3 0.10 0.02 0.11 -0.04 2.02 2.21 3h1lA1 PRO 265 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 3h1lA1 PRO 265 HG3 0.09 0.14 0.12 -0.04 2.03 2.33 3h1lA1 PRO 265 HD2 0.09 0.03 0.21 -0.04 3.68 3.97 3h1lA1 PRO 265 HD3 0.10 0.22 0.22 -0.04 3.65 4.15 3h1lA1 ASP 266 H 0.08 0.17 -0.26 -0.55 8.40 7.84 3h1lA1 ASP 266 HA 0.04 0.01 0.36 -0.75 4.63 4.30 3h1lA1 ASP 266 HB2 0.03 0.06 -0.02 -0.04 2.71 2.73 3h1lA1 ASP 266 HB3 -0.02 -0.00 -0.03 -0.04 2.70 2.61 3h1lA1 ASN 267 H 0.06 0.46 -0.48 -0.55 8.53 8.03 3h1lA1 ASN 267 HA -0.05 -0.03 0.23 -0.75 4.76 4.16 3h1lA1 ASN 267 HB2 0.19 0.27 -0.00 -0.04 2.88 3.30 3h1lA1 ASN 267 HB3 0.20 -0.04 -0.11 -0.04 2.79 2.79 3h1lA1 ASN 267 HD21 0.00 -0.06 -0.42 -0.04 7.03 6.51 3h1lA1 ASN 267 HD22 0.17 0.54 -0.10 -0.04 7.74 8.31 3h1lA1 VAL 268 H 0.09 0.52 -0.48 -0.55 8.24 7.82 3h1lA1 VAL 268 HA -0.02 0.04 0.34 -0.75 4.13 3.74 3h1lA1 VAL 268 HB 0.06 -0.02 0.10 -0.04 2.12 2.22 3h1lA1 VAL 268 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 3h1lA1 VAL 268 HG23 0.09 0.03 0.04 -0.04 0.95 1.06 3h1lA1 VAL 269 H 0.04 0.21 -0.01 -0.55 8.24 7.93 3h1lA1 VAL 269 HA 0.03 -0.01 0.32 -0.75 4.13 3.72 3h1lA1 VAL 269 HB -0.00 0.08 0.07 -0.04 2.12 2.22 3h1lA1 VAL 269 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 3h1lA1 VAL 269 HG23 0.03 0.01 0.06 -0.04 0.95 1.02 3h1lA1 LEU 270 H -0.02 0.62 -0.23 -0.55 8.37 8.19 3h1lA1 LEU 270 HA 0.06 -0.02 0.31 -0.75 4.35 3.94 3h1lA1 LEU 270 HB2 -0.10 0.15 0.02 -0.04 1.64 1.67 3h1lA1 LEU 270 HB3 0.22 -0.03 -0.05 -0.04 1.64 1.74 3h1lA1 LEU 270 HG -0.26 0.04 -0.18 -0.04 1.64 1.19 3h1lA1 LEU 270 HD13 -0.42 0.00 -0.10 -0.04 0.93 0.38 3h1lA1 LEU 270 HD23 -0.53 -0.00 -0.10 -0.04 0.89 0.21 3h1lA1 HIS 271 H 0.06 0.58 -0.30 -0.55 8.41 8.20 3h1lA1 HIS 271 HA -0.01 -0.02 0.46 -0.75 4.63 4.30 3h1lA1 HIS 271 HB2 -0.08 0.19 0.17 -0.04 3.26 3.50 3h1lA1 HIS 271 HB3 -0.06 -0.08 -0.04 -0.04 3.20 2.98 3h1lA1 HIS 271 HD2 -0.03 -0.06 -0.03 -0.04 6.97 6.81 3h1lA1 HIS 271 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 3h1lA1 VAL 272 H 0.08 0.49 -0.13 -0.55 8.24 8.13 3h1lA1 VAL 272 HA 0.07 0.05 0.38 -0.75 4.13 3.87 3h1lA1 VAL 272 HB 0.05 0.10 0.17 -0.04 2.12 2.40 3h1lA1 VAL 272 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 3h1lA1 VAL 272 HG23 0.03 0.08 -0.04 -0.04 0.95 0.99 3h1lA1 ALA 273 H 0.07 0.74 -0.01 -0.55 8.40 8.64 3h1lA1 ALA 273 HA 0.07 -0.05 0.35 -0.75 4.34 3.96 3h1lA1 ALA 273 HB3 0.12 0.06 0.09 -0.04 1.41 1.64 3h1lA1 ASN 274 H 0.07 0.65 -0.14 -0.55 8.53 8.56 3h1lA1 ASN 274 HA 0.07 -0.02 0.33 -0.75 4.76 4.38 3h1lA1 ASN 274 HB2 -0.03 0.12 0.11 -0.04 2.88 3.04 3h1lA1 ASN 274 HB3 0.02 -0.05 -0.08 -0.04 2.79 2.64 3h1lA1 ASN 274 HD21 -0.70 0.07 -0.37 -0.04 7.03 6.00 3h1lA1 ASN 274 HD22 -0.25 -0.03 -0.22 -0.04 7.74 7.20 3h1lA1 ALA 275 H 0.10 0.47 -0.68 -0.55 8.40 7.75 3h1lA1 ALA 275 HA 0.21 -0.01 0.56 -0.75 4.34 4.34 3h1lA1 ALA 275 HB3 0.20 0.03 0.15 -0.04 1.41 1.74 3h1lA1 ILE 276 H 0.09 0.53 -0.01 -0.55 8.25 8.31 3h1lA1 ILE 276 HA 0.04 0.00 0.39 -0.75 4.18 3.86 3h1lA1 ILE 276 HB 0.07 0.13 0.12 -0.04 1.89 2.16 3h1lA1 ILE 276 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.41 3h1lA1 ILE 276 HG13 0.07 0.30 0.11 -0.04 1.21 1.65 3h1lA1 ILE 276 HG23 0.03 -0.04 -0.04 -0.04 0.93 0.84 3h1lA1 ILE 276 HD13 0.04 -0.05 -0.08 -0.04 0.88 0.75 3h1lA1 ILE 277 H 0.10 0.28 -0.23 -0.55 8.25 7.85 3h1lA1 ILE 277 HA 0.06 -0.06 0.54 -0.75 4.18 3.97 3h1lA1 ILE 277 HB 0.13 0.08 0.04 -0.04 1.89 2.11 3h1lA1 ILE 277 HG12 0.05 -0.07 -0.09 -0.04 1.49 1.34 3h1lA1 ILE 277 HG13 0.12 -0.00 -0.08 -0.04 1.21 1.20 3h1lA1 ILE 277 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 3h1lA1 ILE 277 HD13 0.27 0.02 -0.15 -0.04 0.88 0.99 3h1lA1 GLY 278 H 0.11 0.47 -0.11 -0.55 8.43 8.35 3h1lA1 GLY 278 HA2 0.10 0.09 0.37 -0.51 4.01 4.06 3h1lA1 GLY 278 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 3h1lA1 ARG 279 H -0.07 0.24 0.27 -0.55 8.46 8.35 3h1lA1 ARG 279 HA -0.85 0.11 0.56 -0.75 4.34 3.40 3h1lA1 ARG 279 HB2 -0.23 0.19 0.36 -0.04 1.90 2.17 3h1lA1 ARG 279 HB3 -0.03 -0.04 0.08 -0.04 1.80 1.77 3h1lA1 ARG 279 HG2 0.05 -0.08 0.02 -0.04 1.67 1.62 3h1lA1 ARG 279 HG3 0.06 -0.02 -0.10 -0.04 1.67 1.56 3h1lA1 ARG 279 HD2 0.07 0.03 0.01 -0.04 3.22 3.29 3h1lA1 ARG 279 HD3 0.10 0.02 -0.05 -0.04 3.22 3.26 3h1lA1 TYR 280 H -1.01 0.53 0.36 -0.55 8.29 7.62 3h1lA1 TYR 280 HA -1.58 0.10 0.67 -0.75 4.56 3.00 3h1lA1 TYR 280 HB2 -0.55 0.07 -0.05 -0.04 3.06 2.49 3h1lA1 TYR 280 HB3 -0.76 -0.03 -0.13 -0.04 2.98 2.02 3h1lA1 TYR 280 HD2 -0.30 -0.05 -0.19 -0.04 7.15 6.57 3h1lA1 TYR 280 HE2 -0.07 0.04 -0.22 -0.04 6.85 6.57 3h1lA1 ASP 281 H -2.42 0.26 0.19 -0.55 8.40 5.88 3h1lA1 ASP 281 HA -0.58 0.16 0.43 -0.75 4.63 3.89 3h1lA1 ASP 281 HB2 -0.13 0.11 0.34 -0.04 2.71 2.99 3h1lA1 ASP 281 HB3 -0.19 0.04 -0.37 -0.04 2.70 2.14 3h1lA1 ARG 282 H -0.18 0.57 0.21 -0.55 8.46 8.51 3h1lA1 ARG 282 HA -0.04 0.07 0.36 -0.75 4.34 3.98 3h1lA1 ARG 282 HB2 0.02 -0.04 0.12 -0.04 1.90 1.97 3h1lA1 ARG 282 HB3 0.04 0.02 0.07 -0.04 1.80 1.89 3h1lA1 ARG 282 HG2 0.06 0.09 0.32 -0.04 1.67 2.10 3h1lA1 ARG 282 HG3 0.19 -0.03 0.14 -0.04 1.67 1.92 3h1lA1 ARG 282 HD2 0.05 -0.01 0.15 -0.04 3.22 3.37 3h1lA1 ARG 282 HD3 -0.04 0.14 0.15 -0.04 3.22 3.43 3h1lA1 THR 283 H 0.02 0.03 -0.40 -0.55 8.28 7.38 3h1lA1 THR 283 HA 0.04 0.29 0.96 -0.75 4.39 4.92 3h1lA1 THR 283 HB -0.00 0.00 0.13 -0.04 4.32 4.41 3h1lA1 THR 283 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11 3h1lA1 PHE 284 H 0.27 0.53 0.09 -0.55 8.34 8.68 3h1lA1 PHE 284 HA -0.04 0.01 0.54 -0.75 4.62 4.37 3h1lA1 PHE 284 HB2 0.00 0.07 0.17 -0.04 3.15 3.35 3h1lA1 PHE 284 HB3 0.04 -0.14 0.05 -0.04 3.06 2.97 3h1lA1 PHE 284 HD2 -0.12 0.02 0.11 -0.04 7.28 7.24 3h1lA1 PHE 284 HE2 -0.11 0.04 -0.04 -0.04 7.38 7.23 3h1lA1 PHE 284 HZ -0.10 0.05 -0.12 -0.04 7.32 7.11 3h1lA1 GLY 285 H -0.00 0.11 0.23 -0.55 8.43 8.22 3h1lA1 GLY 285 HA2 0.06 0.17 0.45 -0.51 4.01 4.18 3h1lA1 GLY 285 HA3 0.03 0.02 0.32 -0.51 4.01 3.87 3h1lA1 GLY 286 H 0.12 -0.00 -0.05 -0.55 8.43 7.94 3h1lA1 GLY 286 HA2 0.10 0.05 0.29 -0.51 4.01 3.94 3h1lA1 GLY 286 HA3 0.14 -0.02 0.26 -0.51 4.01 3.88 3h1lA1 GLY 287 H 0.19 0.05 -0.32 -0.55 8.43 7.80 3h1lA1 GLY 287 HA2 0.08 0.10 0.21 -0.51 4.01 3.90 3h1lA1 GLY 287 HA3 0.03 0.14 0.40 -0.51 4.01 4.08 3h1lA1 LYS 288 H -0.13 0.20 0.15 -0.55 8.42 8.08 3h1lA1 LYS 288 HA -0.18 0.06 0.31 -0.75 4.32 3.76 3h1lA1 LYS 288 HB2 -0.29 0.01 0.12 -0.04 1.87 1.67 3h1lA1 LYS 288 HB3 -0.20 0.03 0.10 -0.04 1.79 1.67 3h1lA1 LYS 288 HG2 -0.29 -0.02 0.10 -0.04 1.46 1.21 3h1lA1 LYS 288 HG3 -1.10 0.04 -0.16 -0.04 1.46 0.21 3h1lA1 LYS 288 HD2 -0.24 -0.01 -0.01 -0.04 1.69 1.39 3h1lA1 LYS 288 HD3 -0.16 0.02 0.02 -0.04 1.68 1.52 3h1lA1 LYS 288 HE2 -0.06 0.02 0.01 -0.04 2.99 2.91 3h1lA1 LYS 288 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 3h1lA1 HIS 289 H -0.04 0.16 -0.98 -0.55 8.41 7.00 3h1lA1 HIS 289 HA -0.02 0.22 0.85 -0.75 4.63 4.92 3h1lA1 HIS 289 HB2 0.01 0.11 -0.05 -0.04 3.26 3.29 3h1lA1 HIS 289 HB3 -0.00 -0.05 0.03 -0.04 3.20 3.13 3h1lA1 HIS 289 HD2 0.00 0.10 -0.01 -0.04 6.97 7.02 3h1lA1 HIS 289 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.62 3h1lA1 LEU 290 H 0.03 0.49 -0.18 -0.55 8.37 8.17 3h1lA1 LEU 290 HA 0.06 -0.05 0.31 -0.75 4.35 3.91 3h1lA1 LEU 290 HB2 -0.01 0.08 -0.07 -0.04 1.64 1.59 3h1lA1 LEU 290 HB3 0.03 -0.10 0.00 -0.04 1.64 1.53 3h1lA1 LEU 290 HG 0.11 -0.05 -0.07 -0.04 1.64 1.59 3h1lA1 LEU 290 HD13 0.13 0.02 -0.03 -0.04 0.93 1.01 3h1lA1 LEU 290 HD23 0.19 -0.01 0.06 -0.04 0.89 1.08 3h1lA1 SER 291 H 0.02 0.07 0.15 -0.55 8.46 8.15 3h1lA1 SER 291 HA 0.01 0.16 0.43 -0.75 4.49 4.33 3h1lA1 SER 291 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 3h1lA1 SER 291 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 3h1lA1 SER 292 H 0.00 -0.01 -0.28 -0.55 8.46 7.63 3h1lA1 SER 292 HA 0.01 0.25 0.59 -0.75 4.49 4.58 3h1lA1 SER 292 HB2 0.02 0.14 -0.05 -0.04 3.95 4.03 3h1lA1 SER 292 HB3 0.02 -0.12 0.07 -0.04 3.93 3.87 3h1lA1 ARG 293 H -0.02 0.30 0.23 -0.55 8.46 8.42 3h1lA1 ARG 293 HA -0.05 0.09 0.30 -0.75 4.34 3.92 3h1lA1 ARG 293 HB2 -0.06 -0.04 0.10 -0.04 1.90 1.86 3h1lA1 ARG 293 HB3 -0.07 0.01 0.03 -0.04 1.80 1.73 3h1lA1 ARG 293 HG2 -0.03 0.03 0.10 -0.04 1.67 1.72 3h1lA1 ARG 293 HG3 -0.02 0.07 0.20 -0.04 1.67 1.88 3h1lA1 ARG 293 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 3h1lA1 ARG 293 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 3h1lA1 LEU 294 H -0.08 0.18 -0.22 -0.55 8.37 7.71 3h1lA1 LEU 294 HA -0.20 0.04 0.29 -0.75 4.35 3.72 3h1lA1 LEU 294 HB2 -0.31 0.04 -0.02 -0.04 1.64 1.32 3h1lA1 LEU 294 HB3 -0.19 0.10 -0.07 -0.04 1.64 1.43 3h1lA1 LEU 294 HG -1.02 -0.03 -0.37 -0.04 1.64 0.18 3h1lA1 LEU 294 HD13 -0.48 -0.01 -0.15 -0.04 0.93 0.25 3h1lA1 LEU 294 HD23 -1.10 0.03 -0.16 -0.04 0.89 -0.39 3h1lA1 ALA 295 H 0.03 0.29 -0.36 -0.55 8.40 7.82 3h1lA1 ALA 295 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 3h1lA1 ALA 295 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.32 3h1lA1 ALA 296 H -0.10 0.55 -0.28 -0.55 8.40 8.02 3h1lA1 ALA 296 HA -0.17 0.03 0.28 -0.75 4.34 3.72 3h1lA1 ALA 296 HB3 -0.10 0.08 0.02 -0.04 1.41 1.37 3h1lA1 LEU 297 H -0.14 0.55 -0.02 -0.55 8.37 8.22 3h1lA1 LEU 297 HA -0.20 -0.00 0.36 -0.75 4.35 3.75 3h1lA1 LEU 297 HB2 -0.14 0.08 0.06 -0.04 1.64 1.60 3h1lA1 LEU 297 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.51 3h1lA1 LEU 297 HG -0.09 0.13 0.03 -0.04 1.64 1.66 3h1lA1 LEU 297 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.70 3h1lA1 LEU 297 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3h1lA1 ALA 298 H -0.21 0.63 -0.40 -0.55 8.40 7.88 3h1lA1 ALA 298 HA -0.16 -0.13 0.30 -0.75 4.34 3.60 3h1lA1 ALA 298 HB3 -0.28 0.06 0.00 -0.04 1.41 1.14 3h1lA1 VAL 299 H -0.33 0.51 -0.43 -0.55 8.24 7.44 3h1lA1 VAL 299 HA -0.19 0.01 0.46 -0.75 4.13 3.66 3h1lA1 VAL 299 HB -0.23 0.18 0.12 -0.04 2.12 2.14 3h1lA1 VAL 299 HG13 -0.11 -0.06 -0.17 -0.04 0.97 0.60 3h1lA1 VAL 299 HG23 -0.36 0.06 -0.13 -0.04 0.95 0.48 3h1lA1 GLU 300 H -0.26 0.68 0.11 -0.55 8.60 8.59 3h1lA1 GLU 300 HA -0.22 -0.00 0.42 -0.75 4.29 3.74 3h1lA1 GLU 300 HB2 -0.31 -0.01 0.08 -0.04 2.09 1.80 3h1lA1 GLU 300 HB3 -0.61 -0.02 0.18 -0.04 1.99 1.49 3h1lA1 GLU 300 HG2 -0.94 0.03 -0.27 -0.04 2.34 1.13 3h1lA1 GLU 300 HG3 -0.29 -0.02 -0.01 -0.04 2.34 1.98 3h1lA1 HIS 301 H -0.32 0.52 -0.05 -0.55 8.41 8.02 3h1lA1 HIS 301 HA -0.06 0.16 0.59 -0.75 4.63 4.56 3h1lA1 HIS 301 HB2 -0.09 0.01 -0.07 -0.04 3.26 3.07 3h1lA1 HIS 301 HB3 -0.07 -0.03 0.06 -0.04 3.20 3.13 3h1lA1 HIS 301 HD2 -0.08 -0.03 -0.02 -0.04 6.97 6.79 3h1lA1 HIS 301 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 3h1lA1 LYS 302 H -0.07 0.28 -0.50 -0.55 8.42 7.57 3h1lA1 LYS 302 HA -0.05 0.08 0.38 -0.75 4.32 3.97 3h1lA1 LYS 302 HB2 -0.02 0.16 -0.23 -0.04 1.87 1.74 3h1lA1 LYS 302 HB3 -0.05 -0.11 0.24 -0.04 1.79 1.83 3h1lA1 LYS 302 HG2 -0.03 -0.08 0.00 -0.04 1.46 1.32 3h1lA1 LYS 302 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 3h1lA1 LYS 302 HD2 -0.05 0.25 -0.07 -0.04 1.69 1.78 3h1lA1 LYS 302 HD3 -0.03 -0.00 -0.14 -0.04 1.68 1.46 3h1lA1 LYS 302 HE2 -0.02 -0.05 0.05 -0.04 2.99 2.92 3h1lA1 LYS 302 HE3 -0.04 0.05 0.06 -0.04 2.99 3.01 3h1lA1 LEU 303 H -0.07 0.36 0.04 -0.55 8.37 8.15 3h1lA1 LEU 303 HA -0.07 0.10 0.42 -0.75 4.35 4.05 3h1lA1 LEU 303 HB2 -0.13 -0.05 0.02 -0.04 1.64 1.44 3h1lA1 LEU 303 HB3 -0.18 -0.08 -0.05 -0.04 1.64 1.29 3h1lA1 LEU 303 HG -0.01 0.09 -0.22 -0.04 1.64 1.46 3h1lA1 LEU 303 HD13 -0.10 -0.02 -0.26 -0.04 0.93 0.51 3h1lA1 LEU 303 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 3h1lA1 CYS 304 H -0.03 0.21 -0.06 -0.55 8.50 8.06 3h1lA1 CYS 304 HA -0.01 0.08 0.69 -0.75 4.58 4.59 3h1lA1 CYS 304 HB2 0.15 0.07 0.39 -0.04 2.97 3.54 3h1lA1 CYS 304 HB3 -0.00 0.08 -0.17 -0.04 2.97 2.83 3h1lA1 HIS 305 H 0.18 0.65 0.39 -0.55 8.41 9.09 3h1lA1 HIS 305 HA 0.05 0.15 0.81 -0.75 4.63 4.88 3h1lA1 HIS 305 HB2 0.01 0.03 0.01 -0.04 3.26 3.26 3h1lA1 HIS 305 HB3 0.01 -0.03 0.05 -0.04 3.20 3.18 3h1lA1 HIS 305 HD2 0.03 -0.09 -0.24 -0.04 6.97 6.62 3h1lA1 HIS 305 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 3h1lA1 SER 306 H 0.15 0.24 0.30 -0.55 8.46 8.60 3h1lA1 SER 306 HA -0.05 0.14 0.38 -0.75 4.49 4.20 3h1lA1 SER 306 HB2 -0.05 0.11 0.26 -0.04 3.95 4.23 3h1lA1 SER 306 HB3 -0.03 0.15 0.28 -0.04 3.93 4.28 3h1lA1 PHE 307 H -0.16 0.64 0.43 -0.55 8.34 8.70 3h1lA1 PHE 307 HA 0.06 0.34 0.87 -0.75 4.62 5.14 3h1lA1 PHE 307 HB2 0.09 0.02 0.02 -0.04 3.15 3.24 3h1lA1 PHE 307 HB3 0.03 -0.03 -0.30 -0.04 3.06 2.72 3h1lA1 PHE 307 HD2 -0.00 0.01 -0.34 -0.04 7.28 6.90 3h1lA1 PHE 307 HE2 -0.11 0.12 -0.41 -0.04 7.38 6.95 3h1lA1 PHE 307 HZ -0.10 0.08 -0.31 -0.04 7.32 6.95 3h1lA1 GLN 308 H 0.46 0.31 0.31 -0.55 8.47 9.01 3h1lA1 GLN 308 HA 0.13 0.10 0.81 -0.75 4.36 4.65 3h1lA1 GLN 308 HB2 0.21 0.13 0.08 -0.04 2.15 2.53 3h1lA1 GLN 308 HB3 0.11 0.02 -0.08 -0.04 2.02 2.02 3h1lA1 GLN 308 HG2 0.31 0.05 0.00 -0.04 2.40 2.72 3h1lA1 GLN 308 HG3 0.49 -0.03 -0.02 -0.04 2.39 2.79 3h1lA1 GLN 308 HE21 0.26 -0.03 -0.08 -0.04 6.97 7.08 3h1lA1 GLN 308 HE22 0.79 -0.02 -0.08 -0.04 7.69 8.33 3h1lA1 THR 309 H 0.22 0.27 0.21 -0.55 8.28 8.43 3h1lA1 THR 309 HA 0.19 0.20 0.83 -0.75 4.39 4.85 3h1lA1 THR 309 HB -0.05 -0.02 0.17 -0.04 4.32 4.38 3h1lA1 THR 309 HG23 0.18 0.04 0.06 -0.04 1.22 1.45 3h1lA1 PHE 310 H -0.40 0.45 0.20 -0.55 8.34 8.03 3h1lA1 PHE 310 HA 0.02 0.07 0.47 -0.75 4.62 4.42 3h1lA1 PHE 310 HB2 0.10 -0.05 -0.03 -0.04 3.15 3.14 3h1lA1 PHE 310 HB3 0.19 0.16 -0.30 -0.04 3.06 3.07 3h1lA1 PHE 310 HD2 0.19 0.02 -0.34 -0.04 7.28 7.12 3h1lA1 PHE 310 HE2 0.06 0.05 -0.32 -0.04 7.38 7.13 3h1lA1 PHE 310 HZ -0.02 0.07 -0.26 -0.04 7.32 7.08 3h1lA1 ASN 311 H 0.08 0.19 -0.04 -0.55 8.53 8.21 3h1lA1 ASN 311 HA -0.16 0.27 0.97 -0.75 4.76 5.09 3h1lA1 ASN 311 HB2 -0.51 0.02 -0.13 -0.04 2.88 2.22 3h1lA1 ASN 311 HB3 -0.50 -0.01 0.11 -0.04 2.79 2.35 3h1lA1 ASN 311 HD21 -0.22 -0.05 -0.06 -0.04 7.03 6.66 3h1lA1 ASN 311 HD22 -0.87 0.03 -0.10 -0.04 7.74 6.75 3h1lA1 THR 312 H 0.26 0.33 0.01 -0.55 8.28 8.33 3h1lA1 THR 312 HA -0.07 0.05 0.55 -0.75 4.39 4.16 3h1lA1 THR 312 HB 0.03 0.02 0.12 -0.04 4.32 4.44 3h1lA1 THR 312 HG23 -0.27 -0.00 -0.15 -0.04 1.22 0.76 3h1lA1 SER 313 H -0.49 0.18 0.21 -0.55 8.46 7.81 3h1lA1 SER 313 HA -0.54 0.16 0.96 -0.75 4.49 4.31 3h1lA1 SER 313 HB2 -2.53 0.01 0.04 -0.04 3.95 1.42 3h1lA1 SER 313 HB3 -1.47 -0.07 0.06 -0.04 3.93 2.42 3h1lA1 TYR 314 H -0.37 0.54 0.17 -0.55 8.29 8.08 3h1lA1 TYR 314 HA 0.11 0.20 0.66 -0.75 4.56 4.78 3h1lA1 TYR 314 HB2 -0.06 -0.05 -0.28 -0.04 3.06 2.62 3h1lA1 TYR 314 HB3 0.01 -0.10 0.06 -0.04 2.98 2.91 3h1lA1 TYR 314 HD2 0.00 0.04 -0.04 -0.04 7.15 7.11 3h1lA1 TYR 314 HE2 0.12 -0.01 -0.10 -0.04 6.85 6.82 3h1lA1 SER 315 H 0.32 0.14 0.12 -0.55 8.46 8.49 3h1lA1 SER 315 HA 0.38 0.13 0.42 -0.75 4.49 4.67 3h1lA1 SER 315 HB2 0.13 0.10 0.06 -0.04 3.95 4.20 3h1lA1 SER 315 HB3 0.18 0.13 0.16 -0.04 3.93 4.37 3h1lA1 ASP 316 H 0.10 -0.04 0.01 -0.55 8.40 7.93 3h1lA1 ASP 316 HA 0.09 0.25 0.86 -0.75 4.63 5.08 3h1lA1 ASP 316 HB2 0.07 0.04 0.09 -0.04 2.71 2.87 3h1lA1 ASP 316 HB3 0.07 0.03 0.06 -0.04 2.70 2.82 3h1lA1 THR 317 H 0.11 -0.19 -0.23 -0.55 8.28 7.42 3h1lA1 THR 317 HA 0.09 0.49 0.81 -0.75 4.39 5.02 3h1lA1 THR 317 HB 0.14 0.04 -0.10 -0.04 4.32 4.36 3h1lA1 THR 317 HG23 0.05 -0.04 -0.10 -0.04 1.22 1.09 3h1lA1 GLY 318 H 0.26 0.26 0.14 -0.55 8.43 8.54 3h1lA1 GLY 318 HA2 -0.16 0.01 0.18 -0.51 4.01 3.53 3h1lA1 GLY 318 HA3 -0.09 0.08 0.43 -0.51 4.01 3.92 3h1lA1 LEU 319 H -0.03 0.73 0.17 -0.55 8.37 8.69 3h1lA1 LEU 319 HA 0.11 0.27 0.76 -0.75 4.35 4.74 3h1lA1 LEU 319 HB2 0.19 -0.09 0.04 -0.04 1.64 1.73 3h1lA1 LEU 319 HB3 0.36 0.01 -0.13 -0.04 1.64 1.84 3h1lA1 LEU 319 HG 0.36 -0.09 -0.42 -0.04 1.64 1.46 3h1lA1 LEU 319 HD13 -0.20 -0.01 -0.18 -0.04 0.93 0.49 3h1lA1 LEU 319 HD23 0.07 0.07 -0.07 -0.04 0.89 0.91 3h1lA1 PHE 320 H 0.14 0.72 0.17 -0.55 8.34 8.81 3h1lA1 PHE 320 HA -0.17 0.23 1.09 -0.75 4.62 5.01 3h1lA1 PHE 320 HB2 -0.22 -0.07 -0.08 -0.04 3.15 2.74 3h1lA1 PHE 320 HB3 -0.18 0.08 0.08 -0.04 3.06 2.99 3h1lA1 PHE 320 HD2 -0.22 -0.04 -0.21 -0.04 7.28 6.77 3h1lA1 PHE 320 HE2 -0.28 -0.03 -0.04 -0.04 7.38 6.99 3h1lA1 PHE 320 HZ -0.14 -0.05 -0.04 -0.04 7.32 7.04 3h1lA1 GLY 321 H -1.43 0.42 0.24 -0.55 8.43 7.11 3h1lA1 GLY 321 HA2 0.54 0.11 0.71 -0.51 4.01 4.86 3h1lA1 GLY 321 HA3 -0.26 0.22 0.63 -0.51 4.01 4.09 3h1lA1 PHE 322 H -0.21 0.48 0.38 -0.55 8.34 8.44 3h1lA1 PHE 322 HA 0.21 0.24 0.61 -0.75 4.62 4.93 3h1lA1 PHE 322 HB2 0.09 -0.06 0.03 -0.04 3.15 3.18 3h1lA1 PHE 322 HB3 -0.06 0.15 0.01 -0.04 3.06 3.12 3h1lA1 PHE 322 HD2 -0.35 0.02 -0.35 -0.04 7.28 6.56 3h1lA1 PHE 322 HE2 -0.78 0.01 -0.18 -0.04 7.38 6.39 3h1lA1 PHE 322 HZ -0.37 0.02 -0.12 -0.04 7.32 6.81 3h1lA1 HIS 323 H 0.59 0.47 0.34 -0.55 8.41 9.27 3h1lA1 HIS 323 HA 0.09 0.35 1.12 -0.75 4.63 5.44 3h1lA1 HIS 323 HB2 0.03 0.01 -0.08 -0.04 3.26 3.18 3h1lA1 HIS 323 HB3 0.38 -0.00 0.09 -0.04 3.20 3.62 3h1lA1 HIS 323 HD2 -0.06 0.22 -0.00 -0.04 6.97 7.09 3h1lA1 HIS 323 HE1 0.33 -0.10 -0.12 -0.04 7.75 7.83 3h1lA1 PHE 324 H -0.26 0.48 0.36 -0.55 8.34 8.37 3h1lA1 PHE 324 HA -0.09 0.22 1.12 -0.75 4.62 5.12 3h1lA1 PHE 324 HB2 0.04 0.08 0.16 -0.04 3.15 3.39 3h1lA1 PHE 324 HB3 0.07 -0.07 -0.04 -0.04 3.06 2.98 3h1lA1 PHE 324 HD2 0.11 0.00 -0.33 -0.04 7.28 7.02 3h1lA1 PHE 324 HE2 0.14 -0.01 -0.14 -0.04 7.38 7.33 3h1lA1 PHE 324 HZ 0.04 0.01 -0.08 -0.04 7.32 7.25 3h1lA1 VAL 325 H 0.11 0.59 0.42 -0.55 8.24 8.81 3h1lA1 VAL 325 HA -0.22 0.35 1.05 -0.75 4.13 4.56 3h1lA1 VAL 325 HB -0.03 -0.13 0.11 -0.04 2.12 2.02 3h1lA1 VAL 325 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.64 3h1lA1 VAL 325 HG23 -0.55 0.00 -0.17 -0.04 0.95 0.19 3h1lA1 ALA 326 H 0.10 0.61 0.36 -0.55 8.40 8.93 3h1lA1 ALA 326 HA 0.29 0.02 0.65 -0.75 4.34 4.55 3h1lA1 ALA 326 HB3 0.16 0.03 -0.02 -0.04 1.41 1.54 3h1lA1 ASP 327 H 0.10 0.23 0.15 -0.55 8.40 8.33 3h1lA1 ASP 327 HA 0.13 0.24 0.75 -0.75 4.63 5.00 3h1lA1 ASP 327 HB2 0.05 0.01 0.11 -0.04 2.71 2.83 3h1lA1 ASP 327 HB3 0.07 0.00 0.11 -0.04 2.70 2.85 3h1lA1 PRO 328 HA 0.06 0.08 0.41 -0.51 4.44 4.48 3h1lA1 PRO 328 HB2 0.03 -0.01 0.09 -0.04 2.28 2.36 3h1lA1 PRO 328 HB3 0.05 0.11 0.23 -0.04 2.02 2.37 3h1lA1 PRO 328 HG2 0.04 -0.10 0.14 -0.04 2.03 2.07 3h1lA1 PRO 328 HG3 0.04 0.13 0.15 -0.04 2.03 2.31 3h1lA1 PRO 328 HD2 0.07 0.09 0.31 -0.04 3.68 4.11 3h1lA1 PRO 328 HD3 0.06 0.30 0.31 -0.04 3.65 4.28 3h1lA1 LEU 329 H 0.03 0.13 -0.26 -0.55 8.37 7.73 3h1lA1 LEU 329 HA 0.01 0.13 0.65 -0.75 4.35 4.39 3h1lA1 LEU 329 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 3h1lA1 LEU 329 HB3 -0.00 0.04 0.18 -0.04 1.64 1.81 3h1lA1 LEU 329 HG 0.02 -0.07 -0.01 -0.04 1.64 1.54 3h1lA1 LEU 329 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 3h1lA1 LEU 329 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 3h1lA1 SER 330 H 0.03 0.53 -0.20 -0.55 8.46 8.27 3h1lA1 SER 330 HA -0.02 0.19 0.96 -0.75 4.49 4.86 3h1lA1 SER 330 HB2 -0.04 -0.01 0.19 -0.04 3.95 4.04 3h1lA1 SER 330 HB3 -0.02 0.06 -0.08 -0.04 3.93 3.85 3h1lA1 ILE 331 H 0.05 0.28 -0.05 -0.55 8.25 7.98 3h1lA1 ILE 331 HA 0.15 0.08 0.25 -0.75 4.18 3.90 3h1lA1 ILE 331 HB 0.09 -0.03 -0.10 -0.04 1.89 1.81 3h1lA1 ILE 331 HG12 0.16 -0.00 -0.18 -0.04 1.49 1.43 3h1lA1 ILE 331 HG13 0.09 0.18 0.04 -0.04 1.21 1.47 3h1lA1 ILE 331 HG23 0.29 -0.00 -0.15 -0.04 0.93 1.03 3h1lA1 ILE 331 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.77 3h1lA1 ASP 332 H 0.02 0.13 -0.37 -0.55 8.40 7.63 3h1lA1 ASP 332 HA 0.03 0.05 0.20 -0.75 4.63 4.16 3h1lA1 ASP 332 HB2 -0.01 0.10 -0.06 -0.04 2.71 2.70 3h1lA1 ASP 332 HB3 -0.04 -0.02 -0.03 -0.04 2.70 2.57 3h1lA1 ASP 333 H -0.05 0.15 -0.19 -0.55 8.40 7.76 3h1lA1 ASP 333 HA -0.00 0.06 0.37 -0.75 4.63 4.30 3h1lA1 ASP 333 HB2 -0.08 0.11 0.06 -0.04 2.71 2.76 3h1lA1 ASP 333 HB3 -0.07 -0.00 0.00 -0.04 2.70 2.59 3h1lA1 MET 334 H -0.14 0.54 -0.22 -0.55 8.47 8.10 3h1lA1 MET 334 HA -0.30 -0.02 0.31 -0.75 4.52 3.76 3h1lA1 MET 334 HB2 -0.33 0.15 0.03 -0.04 2.15 1.96 3h1lA1 MET 334 HB3 -0.56 0.10 0.09 -0.04 2.03 1.61 3h1lA1 MET 334 HG2 -1.29 0.00 -0.17 -0.04 2.63 1.13 3h1lA1 MET 334 HG3 -1.44 -0.03 -0.35 -0.04 2.56 0.71 3h1lA1 MET 334 HE3 -0.78 -0.02 -0.17 -0.04 2.10 1.09 3h1lA1 MET 335 H -0.18 0.63 -0.09 -0.55 8.47 8.28 3h1lA1 MET 335 HA -0.01 -0.03 0.31 -0.75 4.52 4.04 3h1lA1 MET 335 HB2 0.27 -0.03 0.04 -0.04 2.15 2.39 3h1lA1 MET 335 HB3 0.07 0.16 0.10 -0.04 2.03 2.32 3h1lA1 MET 335 HG2 0.10 -0.04 -0.08 -0.04 2.63 2.57 3h1lA1 MET 335 HG3 0.07 0.04 -0.26 -0.04 2.56 2.37 3h1lA1 MET 335 HE3 0.22 -0.01 -0.11 -0.04 2.10 2.16 3h1lA1 PHE 336 H 0.06 0.48 -0.41 -0.55 8.34 7.92 3h1lA1 PHE 336 HA -0.09 0.03 0.36 -0.75 4.62 4.17 3h1lA1 PHE 336 HB2 -0.09 -0.00 0.05 -0.04 3.15 3.07 3h1lA1 PHE 336 HB3 -0.12 0.16 0.21 -0.04 3.06 3.26 3h1lA1 PHE 336 HD2 -0.10 0.01 -0.04 -0.04 7.28 7.11 3h1lA1 PHE 336 HE2 -0.08 0.00 -0.06 -0.04 7.38 7.21 3h1lA1 PHE 336 HZ -0.07 -0.01 -0.05 -0.04 7.32 7.15 3h1lA1 CYS 337 H -0.12 0.68 0.02 -0.55 8.50 8.54 3h1lA1 CYS 337 HA -0.47 0.01 0.39 -0.75 4.58 3.76 3h1lA1 CYS 337 HB2 -0.28 0.07 0.07 -0.04 2.97 2.79 3h1lA1 CYS 337 HB3 -0.25 -0.10 -0.03 -0.04 2.97 2.56 3h1lA1 ALA 338 H -0.38 0.80 -0.21 -0.55 8.40 8.06 3h1lA1 ALA 338 HA -0.63 -0.05 0.32 -0.75 4.34 3.22 3h1lA1 ALA 338 HB3 -0.85 0.02 -0.01 -0.04 1.41 0.52 3h1lA1 GLN 339 H -0.21 0.65 -0.02 -0.55 8.47 8.34 3h1lA1 GLN 339 HA -0.11 -0.01 0.34 -0.75 4.36 3.82 3h1lA1 GLN 339 HB2 -0.10 0.07 0.09 -0.04 2.15 2.16 3h1lA1 GLN 339 HB3 0.01 0.14 0.04 -0.04 2.02 2.17 3h1lA1 GLN 339 HG2 0.00 -0.10 0.01 -0.04 2.40 2.27 3h1lA1 GLN 339 HG3 -0.02 0.33 0.12 -0.04 2.39 2.78 3h1lA1 GLN 339 HE21 -0.02 0.47 0.09 -0.04 6.97 7.46 3h1lA1 GLN 339 HE22 0.04 -0.04 -0.09 -0.04 7.69 7.56 3h1lA1 GLY 340 H -0.34 0.41 -0.50 -0.55 8.43 7.45 3h1lA1 GLY 340 HA2 -0.20 0.03 0.31 -0.51 4.01 3.64 3h1lA1 GLY 340 HA3 -0.36 0.06 0.28 -0.51 4.01 3.49 3h1lA1 GLU 341 H -0.23 0.56 -0.16 -0.55 8.60 8.23 3h1lA1 GLU 341 HA -0.06 -0.03 0.40 -0.75 4.29 3.85 3h1lA1 GLU 341 HB2 -0.21 0.14 0.05 -0.04 2.09 2.03 3h1lA1 GLU 341 HB3 -0.07 -0.10 0.04 -0.04 1.99 1.82 3h1lA1 GLU 341 HG2 -0.26 0.39 0.04 -0.04 2.34 2.46 3h1lA1 GLU 341 HG3 -0.20 -0.20 -0.03 -0.04 2.34 1.86 3h1lA1 TRP 342 H 0.13 0.51 -0.37 -0.55 7.97 7.70 3h1lA1 TRP 342 HA 0.04 0.01 0.49 -0.75 4.62 4.40 3h1lA1 TRP 342 HB2 0.05 0.18 0.19 -0.04 3.23 3.61 3h1lA1 TRP 342 HB3 0.06 0.01 -0.08 -0.04 3.23 3.19 3h1lA1 TRP 342 HD1 0.09 -0.05 -0.11 -0.04 7.22 7.12 3h1lA1 TRP 342 HE1 0.28 0.00 -0.09 -0.04 10.20 10.35 3h1lA1 TRP 342 HE3 0.10 0.07 -0.06 -0.04 7.59 7.65 3h1lA1 TRP 342 HZ2 0.16 -0.05 -0.03 -0.04 7.44 7.48 3h1lA1 TRP 342 HZ3 0.04 0.04 -0.10 -0.04 7.13 7.06 3h1lA1 TRP 342 HH2 0.00 -0.03 -0.08 -0.04 7.19 7.05 3h1lA1 MET 343 H 0.19 0.69 -0.02 -0.55 8.47 8.78 3h1lA1 MET 343 HA 0.18 -0.00 0.36 -0.75 4.52 4.30 3h1lA1 MET 343 HB2 0.03 0.20 0.09 -0.04 2.15 2.43 3h1lA1 MET 343 HB3 0.10 -0.15 -0.07 -0.04 2.03 1.87 3h1lA1 MET 343 HG2 0.12 0.18 -0.00 -0.04 2.63 2.88 3h1lA1 MET 343 HG3 0.05 0.12 -0.17 -0.04 2.56 2.52 3h1lA1 MET 343 HE3 0.17 0.03 -0.21 -0.04 2.10 2.05 3h1lA1 ARG 344 H 0.05 0.41 -0.43 -0.55 8.46 7.94 3h1lA1 ARG 344 HA 0.01 -0.02 0.38 -0.75 4.34 3.95 3h1lA1 ARG 344 HB2 -0.03 0.10 0.05 -0.04 1.90 1.97 3h1lA1 ARG 344 HB3 0.01 0.14 -0.01 -0.04 1.80 1.91 3h1lA1 ARG 344 HG2 -0.00 -0.03 -0.10 -0.04 1.67 1.50 3h1lA1 ARG 344 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 3h1lA1 ARG 344 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.09 3h1lA1 ARG 344 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.12 3h1lA1 LEU 345 H 0.09 0.45 -0.67 -0.55 8.37 7.69 3h1lA1 LEU 345 HA 0.04 -0.02 0.49 -0.75 4.35 4.10 3h1lA1 LEU 345 HB2 0.07 0.45 0.24 -0.04 1.64 2.35 3h1lA1 LEU 345 HB3 0.01 -0.09 -0.07 -0.04 1.64 1.45 3h1lA1 LEU 345 HG 0.12 0.14 0.03 -0.04 1.64 1.89 3h1lA1 LEU 345 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.02 3h1lA1 LEU 345 HD23 0.06 -0.03 -0.00 -0.04 0.89 0.88 3h1lA1 CYS 346 H 0.06 0.38 -0.04 -0.55 8.50 8.35 3h1lA1 CYS 346 HA 0.00 0.07 0.44 -0.75 4.58 4.33 3h1lA1 CYS 346 HB2 0.18 0.05 0.02 -0.04 2.97 3.18 3h1lA1 CYS 346 HB3 0.06 -0.02 0.07 -0.04 2.97 3.04 3h1lA1 THR 347 H 0.05 0.16 -0.54 -0.55 8.28 7.40 3h1lA1 THR 347 HA 0.01 0.28 1.25 -0.75 4.39 5.18 3h1lA1 THR 347 HB 0.04 -0.05 -0.06 -0.04 4.32 4.21 3h1lA1 THR 347 HG23 0.12 -0.03 -0.15 -0.04 1.22 1.13 3h1lA1 SER 348 H 0.01 0.33 -0.02 -0.55 8.46 8.24 3h1lA1 SER 348 HA -0.00 0.23 0.97 -0.75 4.49 4.94 3h1lA1 SER 348 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.98 3h1lA1 SER 348 HB3 -0.02 0.01 -0.14 -0.04 3.93 3.73 3h1lA1 THR 349 H 0.01 0.17 -0.08 -0.55 8.28 7.83 3h1lA1 THR 349 HA 0.01 0.06 0.60 -0.75 4.39 4.31 3h1lA1 THR 349 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 3h1lA1 THR 349 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 3h1lA1 THR 350 H 0.01 0.09 0.22 -0.55 8.28 8.05 3h1lA1 THR 350 HA 0.00 0.29 0.91 -0.75 4.39 4.84 3h1lA1 THR 350 HB 0.00 -0.15 0.23 -0.04 4.32 4.36 3h1lA1 THR 350 HG23 -0.00 0.09 -0.01 -0.04 1.22 1.26 3h1lA1 GLU 351 H 0.01 0.24 0.22 -0.55 8.60 8.51 3h1lA1 GLU 351 HA 0.01 0.09 0.58 -0.75 4.29 4.22 3h1lA1 GLU 351 HB2 0.01 0.03 0.18 -0.04 2.09 2.26 3h1lA1 GLU 351 HB3 0.01 0.08 0.09 -0.04 1.99 2.13 3h1lA1 GLU 351 HG2 0.01 0.01 0.11 -0.04 2.34 2.42 3h1lA1 GLU 351 HG3 0.01 0.09 0.09 -0.04 2.34 2.49 3h1lA1 SER 352 H 0.01 0.08 -0.04 -0.55 8.46 7.96 3h1lA1 SER 352 HA 0.01 0.13 0.46 -0.75 4.49 4.33 3h1lA1 SER 352 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 3h1lA1 SER 352 HB3 0.00 0.09 0.05 -0.04 3.93 4.03 3h1lA1 GLU 353 H 0.01 0.02 -0.22 -0.55 8.60 7.86 3h1lA1 GLU 353 HA 0.01 0.13 0.42 -0.75 4.29 4.10 3h1lA1 GLU 353 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 3h1lA1 GLU 353 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 3h1lA1 GLU 353 HG2 0.01 0.09 0.07 -0.04 2.34 2.47 3h1lA1 GLU 353 HG3 0.00 -0.14 0.11 -0.04 2.34 2.27 3h1lA1 VAL 354 H 0.02 0.27 -0.25 -0.55 8.24 7.73 3h1lA1 VAL 354 HA 0.03 0.09 0.37 -0.75 4.13 3.87 3h1lA1 VAL 354 HB 0.03 0.06 -0.11 -0.04 2.12 2.05 3h1lA1 VAL 354 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 3h1lA1 VAL 354 HG23 0.02 -0.04 0.07 -0.04 0.95 0.96 3h1lA1 LYS 355 H 0.02 0.44 -0.18 -0.55 8.42 8.15 3h1lA1 LYS 355 HA 0.02 0.07 0.40 -0.75 4.32 4.05 3h1lA1 LYS 355 HB2 0.01 0.06 0.18 -0.04 1.87 2.08 3h1lA1 LYS 355 HB3 0.01 0.06 0.21 -0.04 1.79 2.03 3h1lA1 LYS 355 HG2 0.01 -0.02 -0.19 -0.04 1.46 1.22 3h1lA1 LYS 355 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 3h1lA1 LYS 355 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3h1lA1 LYS 355 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3h1lA1 LYS 355 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3h1lA1 LYS 355 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3h1lA1 ARG 356 H 0.02 0.43 -0.09 -0.55 8.46 8.26 3h1lA1 ARG 356 HA 0.03 -0.02 0.37 -0.75 4.34 3.96 3h1lA1 ARG 356 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 3h1lA1 ARG 356 HB3 0.02 0.13 0.11 -0.04 1.80 2.01 3h1lA1 ARG 356 HG2 0.03 0.00 -0.27 -0.04 1.67 1.39 3h1lA1 ARG 356 HG3 0.02 -0.05 0.01 -0.04 1.67 1.61 3h1lA1 ARG 356 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.08 3h1lA1 ARG 356 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 3h1lA1 ALA 357 H 0.04 0.47 -0.28 -0.55 8.40 8.09 3h1lA1 ALA 357 HA 0.10 -0.00 0.25 -0.75 4.34 3.93 3h1lA1 ALA 357 HB3 0.06 0.06 0.09 -0.04 1.41 1.58 3h1lA1 LYS 358 H 0.04 0.77 -0.13 -0.55 8.42 8.54 3h1lA1 LYS 358 HA 0.03 -0.01 0.45 -0.75 4.32 4.03 3h1lA1 LYS 358 HB2 0.02 0.13 0.22 -0.04 1.87 2.21 3h1lA1 LYS 358 HB3 0.03 -0.07 0.01 -0.04 1.79 1.71 3h1lA1 LYS 358 HG2 0.03 0.17 0.08 -0.04 1.46 1.70 3h1lA1 LYS 358 HG3 0.03 -0.06 0.05 -0.04 1.46 1.44 3h1lA1 LYS 358 HD2 0.03 -0.02 -0.11 -0.04 1.69 1.55 3h1lA1 LYS 358 HD3 0.03 -0.09 -0.14 -0.04 1.68 1.43 3h1lA1 LYS 358 HE2 0.03 -0.13 0.04 -0.04 2.99 2.89 3h1lA1 LYS 358 HE3 0.03 0.20 0.20 -0.04 2.99 3.38 3h1lA1 ASN 359 H 0.03 0.52 -0.01 -0.55 8.53 8.53 3h1lA1 ASN 359 HA -0.02 -0.03 0.37 -0.75 4.76 4.32 3h1lA1 ASN 359 HB2 0.03 0.12 0.14 -0.04 2.88 3.12 3h1lA1 ASN 359 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 3h1lA1 ASN 359 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 3h1lA1 ASN 359 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 3h1lA1 HIS 360 H 0.13 0.65 -0.24 -0.55 8.41 8.41 3h1lA1 HIS 360 HA 0.00 -0.01 0.51 -0.75 4.63 4.38 3h1lA1 HIS 360 HB2 0.02 -0.04 0.05 -0.04 3.26 3.25 3h1lA1 HIS 360 HB3 0.02 0.18 0.12 -0.04 3.20 3.48 3h1lA1 HIS 360 HD2 0.04 0.03 -0.01 -0.04 6.97 6.99 3h1lA1 HIS 360 HE1 0.04 -0.03 0.01 -0.04 7.75 7.72 3h1lA1 LEU 361 H 0.01 0.54 -0.12 -0.55 8.37 8.26 3h1lA1 LEU 361 HA -0.18 0.02 0.41 -0.75 4.35 3.85 3h1lA1 LEU 361 HB2 -0.00 0.12 0.10 -0.04 1.64 1.82 3h1lA1 LEU 361 HB3 -0.03 0.10 0.16 -0.04 1.64 1.83 3h1lA1 LEU 361 HG -0.14 -0.07 -0.18 -0.04 1.64 1.21 3h1lA1 LEU 361 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.74 3h1lA1 LEU 361 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.66 3h1lA1 ARG 362 H -0.03 0.70 -0.01 -0.55 8.46 8.57 3h1lA1 ARG 362 HA 0.01 0.01 0.33 -0.75 4.34 3.94 3h1lA1 ARG 362 HB2 -0.05 0.12 0.13 -0.04 1.90 2.07 3h1lA1 ARG 362 HB3 -0.01 -0.07 -0.05 -0.04 1.80 1.63 3h1lA1 ARG 362 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.63 3h1lA1 ARG 362 HG3 0.00 0.23 -0.09 -0.04 1.67 1.78 3h1lA1 ARG 362 HD2 -0.11 -0.03 -0.05 -0.04 3.22 2.99 3h1lA1 ARG 362 HD3 0.08 -0.05 -0.04 -0.04 3.22 3.17 3h1lA1 SER 363 H -0.05 0.48 -0.24 -0.55 8.46 8.10 3h1lA1 SER 363 HA -0.01 0.01 0.45 -0.75 4.49 4.19 3h1lA1 SER 363 HB2 -0.04 0.14 0.12 -0.04 3.95 4.13 3h1lA1 SER 363 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 3h1lA1 ALA 364 H -0.15 0.48 -0.22 -0.55 8.40 7.96 3h1lA1 ALA 364 HA -0.07 0.01 0.45 -0.75 4.34 3.97 3h1lA1 ALA 364 HB3 -0.19 0.04 0.09 -0.04 1.41 1.31 3h1lA1 MET 365 H -0.07 0.52 -0.30 -0.55 8.47 8.08 3h1lA1 MET 365 HA -0.05 0.02 0.37 -0.75 4.52 4.11 3h1lA1 MET 365 HB2 -0.13 -0.02 0.02 -0.04 2.15 1.99 3h1lA1 MET 365 HB3 -0.02 0.20 0.18 -0.04 2.03 2.36 3h1lA1 MET 365 HG2 0.10 -0.01 -0.35 -0.04 2.63 2.33 3h1lA1 MET 365 HG3 0.08 -0.04 -0.01 -0.04 2.56 2.55 3h1lA1 MET 365 HE3 0.16 0.03 -0.02 -0.04 2.10 2.23 3h1lA1 VAL 366 H 0.01 0.29 -0.40 -0.55 8.24 7.59 3h1lA1 VAL 366 HA 0.05 0.09 0.64 -0.75 4.13 4.16 3h1lA1 VAL 366 HB 0.04 0.11 0.15 -0.04 2.12 2.38 3h1lA1 VAL 366 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 3h1lA1 VAL 366 HG23 0.12 0.03 -0.02 -0.04 0.95 1.04 3h1lA1 ALA 367 H 0.00 0.59 -0.03 -0.55 8.40 8.42 3h1lA1 ALA 367 HA 0.01 0.01 0.33 -0.75 4.34 3.94 3h1lA1 ALA 367 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 3h1lA1 GLN 368 H 0.01 0.10 -1.11 -0.55 8.47 6.92 3h1lA1 GLN 368 HA 0.01 0.03 0.39 -0.75 4.36 4.03 3h1lA1 GLN 368 HB2 0.03 0.24 -0.06 -0.04 2.15 2.31 3h1lA1 GLN 368 HB3 0.03 -0.08 -0.05 -0.04 2.02 1.87 3h1lA1 GLN 368 HG2 -0.01 0.66 0.18 -0.04 2.40 3.19 3h1lA1 GLN 368 HG3 -0.00 -0.07 0.02 -0.04 2.39 2.30 3h1lA1 GLN 368 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.79 3h1lA1 GLN 368 HE22 -0.00 0.11 -0.10 -0.04 7.69 7.65 3h1lA1 LEU 369 H 0.02 0.50 -0.38 -0.55 8.37 7.96 3h1lA1 LEU 369 HA -0.01 0.05 0.58 -0.75 4.35 4.22 3h1lA1 LEU 369 HB2 0.01 0.07 0.22 -0.04 1.64 1.90 3h1lA1 LEU 369 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.64 3h1lA1 LEU 369 HG 0.03 0.05 -0.08 -0.04 1.64 1.59 3h1lA1 LEU 369 HD13 0.03 -0.01 0.05 -0.04 0.93 0.95 3h1lA1 LEU 369 HD23 -0.04 0.02 -0.22 -0.04 0.89 0.61 3h1lA1 ASP 370 H 0.01 0.32 -0.51 -0.55 8.40 7.67 3h1lA1 ASP 370 HA 0.01 0.15 0.84 -0.75 4.63 4.88 3h1lA1 ASP 370 HB2 0.01 0.03 -0.03 -0.04 2.71 2.68 3h1lA1 ASP 370 HB3 0.02 0.03 0.17 -0.04 2.70 2.88 3h1lA1 GLY 371 H 0.01 0.33 -0.16 -0.55 8.43 8.07 3h1lA1 GLY 371 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 3h1lA1 GLY 371 HA3 0.03 0.17 0.68 -0.51 4.01 4.38 3h1lA1 THR 372 H 0.04 0.16 0.11 -0.55 8.28 8.05 3h1lA1 THR 372 HA 0.02 0.15 0.54 -0.75 4.39 4.35 3h1lA1 THR 372 HB 0.05 0.13 0.08 -0.04 4.32 4.53 3h1lA1 THR 372 HG23 0.03 0.01 -0.02 -0.04 1.22 1.19 3h1lA1 THR 373 H 0.06 0.06 -0.04 -0.55 8.28 7.82 3h1lA1 THR 373 HA 0.07 0.08 0.29 -0.75 4.39 4.08 3h1lA1 THR 373 HB 0.07 0.08 -0.00 -0.04 4.32 4.44 3h1lA1 THR 373 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 3h1lA1 PRO 374 HA -0.00 0.07 0.34 -0.51 4.44 4.33 3h1lA1 PRO 374 HB2 0.00 -0.07 -0.12 -0.04 2.28 2.06 3h1lA1 PRO 374 HB3 0.01 0.39 0.06 -0.04 2.02 2.44 3h1lA1 PRO 374 HG2 0.03 0.20 -0.26 -0.04 2.03 1.95 3h1lA1 PRO 374 HG3 0.03 0.05 -0.07 -0.04 2.03 2.00 3h1lA1 PRO 374 HD2 0.03 -0.13 -0.51 -0.04 3.68 3.02 3h1lA1 PRO 374 HD3 0.05 0.05 -0.02 -0.04 3.65 3.69 3h1lA1 VAL 375 H -0.02 0.35 -0.38 -0.55 8.24 7.64 3h1lA1 VAL 375 HA -0.08 0.07 0.38 -0.75 4.13 3.75 3h1lA1 VAL 375 HB -0.02 0.03 0.08 -0.04 2.12 2.17 3h1lA1 VAL 375 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.78 3h1lA1 VAL 375 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 3h1lA1 CYS 376 H -0.03 0.50 -0.34 -0.55 8.50 8.08 3h1lA1 CYS 376 HA -0.11 0.00 0.37 -0.75 4.58 4.09 3h1lA1 CYS 376 HB2 0.07 0.12 0.07 -0.04 2.97 3.19 3h1lA1 CYS 376 HB3 0.13 0.10 0.03 -0.04 2.97 3.20 3h1lA1 GLU 377 H -0.15 0.52 -0.23 -0.55 8.60 8.20 3h1lA1 GLU 377 HA -1.00 0.01 0.34 -0.75 4.29 2.88 3h1lA1 GLU 377 HB2 0.07 -0.03 -0.02 -0.04 2.09 2.07 3h1lA1 GLU 377 HB3 -0.07 0.21 0.12 -0.04 1.99 2.20 3h1lA1 GLU 377 HG2 0.06 -0.01 -0.11 -0.04 2.34 2.24 3h1lA1 GLU 377 HG3 -0.07 0.01 -0.37 -0.04 2.34 1.87 3h1lA1 THR 378 H -0.24 0.44 -0.27 -0.55 8.28 7.66 3h1lA1 THR 378 HA -0.21 0.04 0.36 -0.75 4.39 3.83 3h1lA1 THR 378 HB -0.23 0.11 0.11 -0.04 4.32 4.27 3h1lA1 THR 378 HG23 -0.51 -0.02 -0.16 -0.04 1.22 0.49 3h1lA1 ILE 379 H -0.34 0.44 -0.23 -0.55 8.25 7.58 3h1lA1 ILE 379 HA -0.25 0.00 0.39 -0.75 4.18 3.57 3h1lA1 ILE 379 HB -0.23 0.08 0.11 -0.04 1.89 1.81 3h1lA1 ILE 379 HG12 -0.14 -0.06 -0.05 -0.04 1.49 1.20 3h1lA1 ILE 379 HG13 -0.21 -0.02 0.02 -0.04 1.21 0.95 3h1lA1 ILE 379 HG23 -0.10 -0.00 -0.23 -0.04 0.93 0.56 3h1lA1 ILE 379 HD13 -0.09 0.02 -0.10 -0.04 0.88 0.66 3h1lA1 GLY 380 H -0.81 0.60 -0.20 -0.55 8.43 7.47 3h1lA1 GLY 380 HA2 -0.28 0.04 0.35 -0.51 4.01 3.62 3h1lA1 GLY 380 HA3 -1.52 0.04 0.27 -0.51 4.01 2.29 3h1lA1 SER 381 H -0.60 0.53 -0.25 -0.55 8.46 7.60 3h1lA1 SER 381 HA -0.21 0.08 0.49 -0.75 4.49 4.10 3h1lA1 SER 381 HB2 -0.20 0.14 0.06 -0.04 3.95 3.91 3h1lA1 SER 381 HB3 -0.26 -0.08 -0.01 -0.04 3.93 3.55 3h1lA1 HIS 382 H -0.09 0.40 -0.35 -0.55 8.41 7.82 3h1lA1 HIS 382 HA -0.09 -0.04 0.59 -0.75 4.63 4.34 3h1lA1 HIS 382 HB2 -0.11 0.07 0.22 -0.04 3.26 3.40 3h1lA1 HIS 382 HB3 -0.05 0.23 0.11 -0.04 3.20 3.45 3h1lA1 HIS 382 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.80 3h1lA1 HIS 382 HE1 -0.10 0.19 0.09 -0.04 7.75 7.88 3h1lA1 LEU 383 H -0.03 0.40 -0.12 -0.55 8.37 8.07 3h1lA1 LEU 383 HA -0.00 0.13 -0.05 -0.75 4.35 3.67 3h1lA1 LEU 383 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 3h1lA1 LEU 383 HB3 -0.00 0.06 -0.06 -0.04 1.64 1.59 3h1lA1 LEU 383 HG -0.04 0.17 -0.01 -0.04 1.64 1.72 3h1lA1 LEU 383 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 3h1lA1 LEU 383 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.58 3h1lA1 LEU 384 H -0.06 0.31 -0.23 -0.55 8.37 7.84 3h1lA1 LEU 384 HA -0.00 0.10 0.32 -0.75 4.35 4.01 3h1lA1 LEU 384 HB2 0.01 0.21 0.13 -0.04 1.64 1.95 3h1lA1 LEU 384 HB3 -0.06 -0.08 0.02 -0.04 1.64 1.48 3h1lA1 LEU 384 HG 0.05 -0.08 -0.06 -0.04 1.64 1.52 3h1lA1 LEU 384 HD13 0.04 0.00 0.06 -0.04 0.93 1.00 3h1lA1 LEU 384 HD23 0.15 -0.01 -0.37 -0.04 0.89 0.62 3h1lA1 ASN 385 H -0.23 0.27 -0.49 -0.55 8.53 7.53 3h1lA1 ASN 385 HA -0.16 0.18 0.97 -0.75 4.76 4.99 3h1lA1 ASN 385 HB2 -0.94 0.27 0.16 -0.04 2.88 2.33 3h1lA1 ASN 385 HB3 -1.34 -0.10 -0.08 -0.04 2.79 1.23 3h1lA1 ASN 385 HD21 -0.10 -0.06 -0.05 -0.04 7.03 6.78 3h1lA1 ASN 385 HD22 -0.55 0.12 0.01 -0.04 7.74 7.28 3h1lA1 TYR 386 H -0.25 0.32 0.17 -0.55 8.29 7.98 3h1lA1 TYR 386 HA -0.02 0.06 0.52 -0.75 4.56 4.36 3h1lA1 TYR 386 HB2 -0.28 0.13 0.07 -0.04 3.06 2.94 3h1lA1 TYR 386 HB3 -0.16 -0.11 0.03 -0.04 2.98 2.71 3h1lA1 TYR 386 HD2 -0.32 0.02 -0.06 -0.04 7.15 6.75 3h1lA1 TYR 386 HE2 0.32 0.24 -0.05 -0.04 6.85 7.32 3h1lA1 GLY 387 H -0.01 0.32 -0.47 -0.55 8.43 7.73 3h1lA1 GLY 387 HA2 0.02 0.11 0.31 -0.51 4.01 3.93 3h1lA1 GLY 387 HA3 0.03 0.03 0.66 -0.51 4.01 4.22 3h1lA1 ARG 388 H -0.01 0.20 -0.41 -0.55 8.46 7.69 3h1lA1 ARG 388 HA -0.01 0.20 0.75 -0.75 4.34 4.53 3h1lA1 ARG 388 HB2 -0.04 -0.10 0.17 -0.04 1.90 1.88 3h1lA1 ARG 388 HB3 -0.03 0.03 -0.03 -0.04 1.80 1.72 3h1lA1 ARG 388 HG2 -0.09 0.03 -0.37 -0.04 1.67 1.19 3h1lA1 ARG 388 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.54 3h1lA1 ARG 388 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.08 3h1lA1 ARG 388 HD3 -0.04 0.14 -0.04 -0.04 3.22 3.24 3h1lA1 ARG 389 H -0.05 0.18 0.11 -0.55 8.46 8.14 3h1lA1 ARG 389 HA 0.14 0.19 0.83 -0.75 4.34 4.74 3h1lA1 ARG 389 HB2 -0.04 0.06 -0.08 -0.04 1.90 1.80 3h1lA1 ARG 389 HB3 -0.06 -0.01 0.07 -0.04 1.80 1.77 3h1lA1 ARG 389 HG2 -0.09 -0.05 -0.09 -0.04 1.67 1.40 3h1lA1 ARG 389 HG3 -0.07 -0.05 -0.46 -0.04 1.67 1.05 3h1lA1 ARG 389 HD2 -0.18 -0.00 -0.05 -0.04 3.22 2.94 3h1lA1 ARG 389 HD3 -0.14 0.02 -0.05 -0.04 3.22 3.01 3h1lA1 ILE 390 H 0.54 0.24 0.04 -0.55 8.25 8.53 3h1lA1 ILE 390 HA -0.36 0.12 0.94 -0.75 4.18 4.13 3h1lA1 ILE 390 HB -0.80 0.02 0.10 -0.04 1.89 1.17 3h1lA1 ILE 390 HG12 -0.59 0.02 -0.11 -0.04 1.49 0.77 3h1lA1 ILE 390 HG13 -0.49 -0.02 -0.37 -0.04 1.21 0.29 3h1lA1 ILE 390 HG23 -2.04 -0.00 -0.11 -0.04 0.93 -1.27 3h1lA1 ILE 390 HD13 -1.28 0.02 -0.06 -0.04 0.88 -0.48 3h1lA1 SER 391 H -0.24 0.17 0.12 -0.55 8.46 7.96 3h1lA1 SER 391 HA -0.11 0.16 0.47 -0.75 4.49 4.26 3h1lA1 SER 391 HB2 -0.08 0.00 0.09 -0.04 3.95 3.93 3h1lA1 SER 391 HB3 -0.11 0.13 0.10 -0.04 3.93 4.01 3h1lA1 LEU 392 H -0.02 0.25 0.18 -0.55 8.37 8.24 3h1lA1 LEU 392 HA 0.20 0.11 0.41 -0.75 4.35 4.31 3h1lA1 LEU 392 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 3h1lA1 LEU 392 HB3 0.08 0.01 0.01 -0.04 1.64 1.69 3h1lA1 LEU 392 HG 0.03 0.01 0.11 -0.04 1.64 1.75 3h1lA1 LEU 392 HD13 0.06 0.02 0.02 -0.04 0.93 0.98 3h1lA1 LEU 392 HD23 0.19 0.01 -0.02 -0.04 0.89 1.04 3h1lA1 GLU 393 H -0.04 0.16 -0.16 -0.55 8.60 8.01 3h1lA1 GLU 393 HA -0.04 0.08 0.32 -0.75 4.29 3.89 3h1lA1 GLU 393 HB2 -0.06 0.09 -0.13 -0.04 2.09 1.95 3h1lA1 GLU 393 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.85 3h1lA1 GLU 393 HG2 -0.03 -0.00 -0.28 -0.04 2.34 1.98 3h1lA1 GLU 393 HG3 -0.04 -0.01 0.00 -0.04 2.34 2.25 3h1lA1 GLU 394 H -0.07 0.08 -0.48 -0.55 8.60 7.58 3h1lA1 GLU 394 HA -0.03 0.09 0.48 -0.75 4.29 4.07 3h1lA1 GLU 394 HB2 -0.14 -0.02 0.08 -0.04 2.09 1.97 3h1lA1 GLU 394 HB3 -0.27 0.12 0.14 -0.04 1.99 1.94 3h1lA1 GLU 394 HG2 -0.19 0.02 -0.32 -0.04 2.34 1.81 3h1lA1 GLU 394 HG3 -0.11 -0.01 -0.01 -0.04 2.34 2.17 3h1lA1 TRP 395 H -0.02 0.63 0.02 -0.55 7.97 8.04 3h1lA1 TRP 395 HA -0.02 0.02 0.32 -0.75 4.62 4.18 3h1lA1 TRP 395 HB2 0.01 0.03 0.15 -0.04 3.23 3.37 3h1lA1 TRP 395 HB3 0.01 -0.01 -0.07 -0.04 3.23 3.12 3h1lA1 TRP 395 HD1 0.04 -0.00 -0.08 -0.04 7.22 7.13 3h1lA1 TRP 395 HE1 0.18 0.02 -0.04 -0.04 10.20 10.31 3h1lA1 TRP 395 HE3 -0.04 -0.08 0.03 -0.04 7.59 7.46 3h1lA1 TRP 395 HZ2 -0.17 0.03 -0.05 -0.04 7.44 7.21 3h1lA1 TRP 395 HZ3 -0.10 -0.00 -0.03 -0.04 7.13 6.96 3h1lA1 TRP 395 HH2 -0.43 0.09 -0.05 -0.04 7.19 6.76 3h1lA1 ASP 396 H 0.23 0.67 -0.25 -0.55 8.40 8.50 3h1lA1 ASP 396 HA 0.16 -0.03 0.30 -0.75 4.63 4.30 3h1lA1 ASP 396 HB2 0.17 0.02 0.05 -0.04 2.71 2.91 3h1lA1 ASP 396 HB3 0.09 0.12 0.02 -0.04 2.70 2.89 3h1lA1 SER 397 H 0.10 0.45 -0.31 -0.55 8.46 8.15 3h1lA1 SER 397 HA 0.07 0.01 0.52 -0.75 4.49 4.33 3h1lA1 SER 397 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 3h1lA1 SER 397 HB3 0.05 0.15 0.22 -0.04 3.93 4.30 3h1lA1 ARG 398 H 0.15 0.52 -0.04 -0.55 8.46 8.54 3h1lA1 ARG 398 HA 0.09 0.01 0.46 -0.75 4.34 4.15 3h1lA1 ARG 398 HB2 0.29 0.17 0.16 -0.04 1.90 2.48 3h1lA1 ARG 398 HB3 0.17 -0.06 0.02 -0.04 1.80 1.90 3h1lA1 ARG 398 HG2 0.11 -0.04 0.02 -0.04 1.67 1.72 3h1lA1 ARG 398 HG3 0.13 0.09 0.01 -0.04 1.67 1.86 3h1lA1 ARG 398 HD2 0.38 -0.03 -0.10 -0.04 3.22 3.43 3h1lA1 ARG 398 HD3 0.40 -0.00 0.00 -0.04 3.22 3.58 3h1lA1 ILE 399 H 0.13 0.58 -0.07 -0.55 8.25 8.34 3h1lA1 ILE 399 HA 0.04 -0.00 0.38 -0.75 4.18 3.84 3h1lA1 ILE 399 HB 0.08 0.07 0.04 -0.04 1.89 2.04 3h1lA1 ILE 399 HG12 -0.04 -0.04 -0.05 -0.04 1.49 1.33 3h1lA1 ILE 399 HG13 0.03 0.14 -0.04 -0.04 1.21 1.30 3h1lA1 ILE 399 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 3h1lA1 ILE 399 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 3h1lA1 SER 400 H 0.08 0.34 -0.44 -0.55 8.46 7.89 3h1lA1 SER 400 HA 0.05 0.06 0.62 -0.75 4.49 4.46 3h1lA1 SER 400 HB2 0.06 0.12 0.15 -0.04 3.95 4.24 3h1lA1 SER 400 HB3 0.05 -0.08 0.06 -0.04 3.93 3.91 3h1lA1 ALA 401 H 0.06 0.32 -0.18 -0.55 8.40 8.04 3h1lA1 ALA 401 HA 0.04 -0.02 0.36 -0.75 4.34 3.96 3h1lA1 ALA 401 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3h1lA1 VAL 402 H 0.04 0.18 -0.59 -0.55 8.24 7.33 3h1lA1 VAL 402 HA 0.03 -0.05 0.42 -0.75 4.13 3.78 3h1lA1 VAL 402 HB 0.03 0.19 0.01 -0.04 2.12 2.32 3h1lA1 VAL 402 HG13 0.03 -0.05 -0.07 -0.04 0.97 0.84 3h1lA1 VAL 402 HG23 0.04 0.03 -0.03 -0.04 0.95 0.96 3h1lA1 ASP 403 H 0.02 0.10 0.20 -0.55 8.40 8.18 3h1lA1 ASP 403 HA 0.02 0.19 0.55 -0.75 4.63 4.64 3h1lA1 ASP 403 HB2 0.02 -0.12 0.17 -0.04 2.71 2.73 3h1lA1 ASP 403 HB3 0.02 0.27 -0.18 -0.04 2.70 2.77 3h1lA1 ALA 404 H 0.01 0.16 0.10 -0.55 8.40 8.13 3h1lA1 ALA 404 HA 0.01 0.11 0.31 -0.75 4.34 4.01 3h1lA1 ALA 404 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 3h1lA1 ARG 405 H 0.01 0.13 0.03 -0.55 8.46 8.07 3h1lA1 ARG 405 HA 0.00 0.09 0.32 -0.75 4.34 4.00 3h1lA1 ARG 405 HB2 0.00 0.01 0.12 -0.04 1.90 2.00 3h1lA1 ARG 405 HB3 0.01 -0.02 0.02 -0.04 1.80 1.76 3h1lA1 ARG 405 HG2 0.00 0.03 -0.03 -0.04 1.67 1.63 3h1lA1 ARG 405 HG3 -0.00 0.02 -0.13 -0.04 1.67 1.52 3h1lA1 ARG 405 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 3h1lA1 ARG 405 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 3h1lA1 MET 406 H 0.01 -0.00 -0.64 -0.55 8.47 7.29 3h1lA1 MET 406 HA 0.01 0.07 0.41 -0.75 4.52 4.26 3h1lA1 MET 406 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 3h1lA1 MET 406 HB3 0.02 -0.00 0.16 -0.04 2.03 2.17 3h1lA1 MET 406 HG2 0.02 -0.02 -0.11 -0.04 2.63 2.49 3h1lA1 MET 406 HG3 0.02 0.01 0.03 -0.04 2.56 2.58 3h1lA1 MET 406 HE3 0.02 0.02 -0.03 -0.04 2.10 2.06 3h1lA1 VAL 407 H 0.01 0.57 0.18 -0.55 8.24 8.46 3h1lA1 VAL 407 HA 0.01 -0.04 0.39 -0.75 4.13 3.74 3h1lA1 VAL 407 HB 0.01 0.05 0.20 -0.04 2.12 2.34 3h1lA1 VAL 407 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 3h1lA1 VAL 407 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 3h1lA1 ARG 408 H 0.00 0.37 -0.13 -0.55 8.46 8.15 3h1lA1 ARG 408 HA -0.01 0.17 0.41 -0.75 4.34 4.16 3h1lA1 ARG 408 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 3h1lA1 ARG 408 HB3 -0.01 0.14 -0.05 -0.04 1.80 1.83 3h1lA1 ARG 408 HG2 0.00 0.24 -0.11 -0.04 1.67 1.76 3h1lA1 ARG 408 HG3 0.00 -0.10 -0.11 -0.04 1.67 1.43 3h1lA1 ARG 408 HD2 -0.00 0.16 -0.21 -0.04 3.22 3.13 3h1lA1 ARG 408 HD3 0.00 -0.16 -0.38 -0.04 3.22 2.64 3h1lA1 ASP 409 H -0.01 0.56 -0.09 -0.55 8.40 8.32 3h1lA1 ASP 409 HA -0.03 0.03 0.39 -0.75 4.63 4.27 3h1lA1 ASP 409 HB2 -0.00 0.08 0.17 -0.04 2.71 2.91 3h1lA1 ASP 409 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.65 3h1lA1 VAL 410 H -0.01 0.46 -0.31 -0.55 8.24 7.83 3h1lA1 VAL 410 HA 0.04 0.10 0.69 -0.75 4.13 4.20 3h1lA1 VAL 410 HB -0.01 0.05 0.13 -0.04 2.12 2.24 3h1lA1 VAL 410 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.83 3h1lA1 VAL 410 HG23 0.03 0.08 0.03 -0.04 0.95 1.05 3h1lA1 CYS 411 H -0.04 0.79 0.15 -0.55 8.50 8.85 3h1lA1 CYS 411 HA -0.24 0.01 0.43 -0.75 4.58 4.02 3h1lA1 CYS 411 HB2 -0.06 0.15 -0.03 -0.04 2.97 2.99 3h1lA1 CYS 411 HB3 -0.15 -0.04 -0.07 -0.04 2.97 2.66 3h1lA1 SER 412 H -0.04 0.65 -0.16 -0.55 8.46 8.36 3h1lA1 SER 412 HA 0.02 -0.10 0.48 -0.75 4.49 4.14 3h1lA1 SER 412 HB2 -0.06 0.09 0.09 -0.04 3.95 4.03 3h1lA1 SER 412 HB3 -0.09 -0.05 0.04 -0.04 3.93 3.79 3h1lA1 LYS 413 H -0.05 0.14 -0.54 -0.55 8.42 7.41 3h1lA1 LYS 413 HA -0.14 0.02 0.40 -0.75 4.32 3.85 3h1lA1 LYS 413 HB2 -0.08 0.17 0.29 -0.04 1.87 2.20 3h1lA1 LYS 413 HB3 -0.09 0.10 0.22 -0.04 1.79 1.97 3h1lA1 LYS 413 HG2 -0.53 0.02 -0.07 -0.04 1.46 0.84 3h1lA1 LYS 413 HG3 -0.19 -0.04 0.07 -0.04 1.46 1.25 3h1lA1 LYS 413 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 3h1lA1 LYS 413 HD3 -0.19 -0.03 -0.01 -0.04 1.68 1.41 3h1lA1 LYS 413 HE2 -0.31 0.03 -0.02 -0.04 2.99 2.65 3h1lA1 LYS 413 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.81 3h1lA1 TYR 414 H -0.01 0.32 -0.08 -0.55 8.29 7.97 3h1lA1 TYR 414 HA -0.18 0.21 0.83 -0.75 4.56 4.66 3h1lA1 TYR 414 HB2 -0.48 -0.04 0.01 -0.04 3.06 2.51 3h1lA1 TYR 414 HB3 -0.38 0.05 0.04 -0.04 2.98 2.64 3h1lA1 TYR 414 HD2 -0.20 0.25 -0.00 -0.04 7.15 7.16 3h1lA1 TYR 414 HE2 -0.09 -0.03 -0.11 -0.04 6.85 6.58 3h1lA1 ILE 415 H -0.16 0.51 -0.04 -0.55 8.25 8.02 3h1lA1 ILE 415 HA -0.28 0.18 1.04 -0.75 4.18 4.38 3h1lA1 ILE 415 HB -0.24 0.06 0.08 -0.04 1.89 1.74 3h1lA1 ILE 415 HG12 -1.04 0.02 -0.11 -0.04 1.49 0.33 3h1lA1 ILE 415 HG13 -0.65 -0.03 -0.03 -0.04 1.21 0.46 3h1lA1 ILE 415 HG23 -0.37 -0.03 -0.17 -0.04 0.93 0.31 3h1lA1 ILE 415 HD13 -1.09 -0.04 -0.04 -0.04 0.88 -0.33 3h1lA1 TYR 416 H 0.07 0.16 0.15 -0.55 8.29 8.12 3h1lA1 TYR 416 HA 0.04 0.07 0.45 -0.75 4.56 4.37 3h1lA1 TYR 416 HB2 -0.01 -0.10 0.23 -0.04 3.06 3.13 3h1lA1 TYR 416 HB3 -0.02 0.10 0.16 -0.04 2.98 3.17 3h1lA1 TYR 416 HD2 0.05 0.01 -0.09 -0.04 7.15 7.07 3h1lA1 TYR 416 HE2 0.12 -0.08 0.01 -0.04 6.85 6.86 3h1lA1 ASP 417 H -0.32 0.68 0.39 -0.55 8.40 8.61 3h1lA1 ASP 417 HA -0.04 0.02 0.30 -0.75 4.63 4.16 3h1lA1 ASP 417 HB2 -0.05 -0.11 -0.13 -0.04 2.71 2.39 3h1lA1 ASP 417 HB3 0.03 0.13 0.13 -0.04 2.70 2.95 3h1lA1 LYS 418 H 0.01 0.40 -0.15 -0.55 8.42 8.13 3h1lA1 LYS 418 HA 0.04 0.08 0.68 -0.75 4.32 4.35 3h1lA1 LYS 418 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 3h1lA1 LYS 418 HB3 0.04 -0.11 -0.02 -0.04 1.79 1.66 3h1lA1 LYS 418 HG2 -0.03 0.09 -0.64 -0.04 1.46 0.85 3h1lA1 LYS 418 HG3 -0.07 0.26 -0.32 -0.04 1.46 1.28 3h1lA1 LYS 418 HD2 -0.02 -0.11 -0.01 -0.04 1.69 1.50 3h1lA1 LYS 418 HD3 -0.01 -0.00 -0.14 -0.04 1.68 1.49 3h1lA1 LYS 418 HE2 -0.08 0.11 -0.10 -0.04 2.99 2.89 3h1lA1 LYS 418 HE3 -0.14 0.03 0.00 -0.04 2.99 2.85 3h1lA1 CYS 419 H 0.12 0.12 0.14 -0.55 8.50 8.32 3h1lA1 CYS 419 HA 0.19 0.15 0.73 -0.75 4.58 4.89 3h1lA1 CYS 419 HB2 0.14 -0.07 0.27 -0.04 2.97 3.27 3h1lA1 CYS 419 HB3 0.19 0.03 0.10 -0.04 2.97 3.25 3h1lA1 PRO 420 HA 0.31 0.18 0.64 -0.51 4.44 5.05 3h1lA1 PRO 420 HB2 0.15 -0.04 0.00 -0.04 2.28 2.35 3h1lA1 PRO 420 HB3 0.24 0.03 -0.05 -0.04 2.02 2.21 3h1lA1 PRO 420 HG2 0.02 -0.06 -0.12 -0.04 2.03 1.82 3h1lA1 PRO 420 HG3 0.03 0.05 -0.08 -0.04 2.03 1.98 3h1lA1 PRO 420 HD2 0.12 -0.02 0.22 -0.04 3.68 3.96 3h1lA1 PRO 420 HD3 0.12 0.48 0.20 -0.04 3.65 4.41 3h1lA1 ALA 421 H 0.21 0.59 0.44 -0.55 8.40 9.09 3h1lA1 ALA 421 HA 0.02 0.28 1.09 -0.75 4.34 4.98 3h1lA1 ALA 421 HB3 -0.13 -0.00 0.11 -0.04 1.41 1.35 3h1lA1 LEU 422 H 0.04 0.63 0.49 -0.55 8.37 8.98 3h1lA1 LEU 422 HA -0.03 0.38 1.17 -0.75 4.35 5.11 3h1lA1 LEU 422 HB2 0.04 0.04 -0.13 -0.04 1.64 1.54 3h1lA1 LEU 422 HB3 0.11 -0.06 0.10 -0.04 1.64 1.75 3h1lA1 LEU 422 HG -0.01 -0.05 -0.31 -0.04 1.64 1.24 3h1lA1 LEU 422 HD13 -0.05 0.05 -0.06 -0.04 0.93 0.82 3h1lA1 LEU 422 HD23 0.04 -0.03 -0.19 -0.04 0.89 0.67 3h1lA1 ALA 423 H -0.06 0.48 0.31 -0.55 8.40 8.58 3h1lA1 ALA 423 HA -0.03 0.26 0.90 -0.75 4.34 4.72 3h1lA1 ALA 423 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.30 3h1lA1 ALA 424 H -0.02 0.55 0.38 -0.55 8.40 8.76 3h1lA1 ALA 424 HA -0.01 0.35 1.16 -0.75 4.34 5.09 3h1lA1 ALA 424 HB3 0.00 -0.03 0.01 -0.04 1.41 1.35 3h1lA1 VAL 425 H 0.06 0.64 0.37 -0.55 8.24 8.77 3h1lA1 VAL 425 HA 0.07 0.38 1.04 -0.75 4.13 4.87 3h1lA1 VAL 425 HB 0.06 -0.08 0.06 -0.04 2.12 2.13 3h1lA1 VAL 425 HG13 0.07 0.00 -0.02 -0.04 0.97 0.98 3h1lA1 VAL 425 HG23 0.17 0.00 -0.30 -0.04 0.95 0.77 3h1lA1 GLY 426 H 0.05 0.41 0.33 -0.55 8.43 8.68 3h1lA1 GLY 426 HA2 0.05 0.09 0.41 -0.51 4.01 4.05 3h1lA1 GLY 426 HA3 0.08 0.28 0.99 -0.51 4.01 4.85 3h1lA1 PRO 427 HA 0.03 -0.03 0.39 -0.51 4.44 4.32 3h1lA1 PRO 427 HB2 0.04 -0.04 0.26 -0.04 2.28 2.50 3h1lA1 PRO 427 HB3 0.04 0.12 0.18 -0.04 2.02 2.31 3h1lA1 PRO 427 HG2 0.06 -0.09 -0.06 -0.04 2.03 1.90 3h1lA1 PRO 427 HG3 0.05 0.25 -0.07 -0.04 2.03 2.22 3h1lA1 PRO 427 HD2 0.07 0.18 -0.18 -0.04 3.68 3.71 3h1lA1 PRO 427 HD3 0.05 0.24 0.07 -0.04 3.65 3.97 3h1lA1 ILE 428 H 0.04 0.50 -0.38 -0.55 8.25 7.85 3h1lA1 ILE 428 HA 0.05 0.10 0.35 -0.75 4.18 3.92 3h1lA1 ILE 428 HB 0.04 0.01 0.03 -0.04 1.89 1.92 3h1lA1 ILE 428 HG12 0.03 0.06 -0.12 -0.04 1.49 1.42 3h1lA1 ILE 428 HG13 0.02 0.05 -0.25 -0.04 1.21 0.99 3h1lA1 ILE 428 HG23 0.05 -0.02 -0.44 -0.04 0.93 0.48 3h1lA1 ILE 428 HD13 0.01 -0.01 -0.31 -0.04 0.88 0.53 3h1lA1 GLU 429 H 0.03 0.19 -0.41 -0.55 8.60 7.87 3h1lA1 GLU 429 HA 0.02 0.10 0.28 -0.75 4.29 3.93 3h1lA1 GLU 429 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 3h1lA1 GLU 429 HB3 0.02 -0.00 0.04 -0.04 1.99 2.00 3h1lA1 GLU 429 HG2 0.01 0.04 -0.27 -0.04 2.34 2.07 3h1lA1 GLU 429 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 3h1lA1 GLN 430 H 0.03 0.13 -0.07 -0.55 8.47 8.01 3h1lA1 GLN 430 HA 0.01 0.08 0.36 -0.75 4.36 4.05 3h1lA1 GLN 430 HB2 0.02 0.04 0.12 -0.04 2.15 2.28 3h1lA1 GLN 430 HB3 0.03 -0.04 0.05 -0.04 2.02 2.03 3h1lA1 GLN 430 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 3h1lA1 GLN 430 HG3 -0.00 0.04 0.05 -0.04 2.39 2.43 3h1lA1 GLN 430 HE21 -0.01 0.30 0.09 -0.04 6.97 7.30 3h1lA1 GLN 430 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 3h1lA1 LEU 431 H 0.04 0.13 -0.45 -0.55 8.37 7.54 3h1lA1 LEU 431 HA 0.04 0.03 0.48 -0.75 4.35 4.15 3h1lA1 LEU 431 HB2 0.10 -0.08 -0.11 -0.04 1.64 1.50 3h1lA1 LEU 431 HB3 0.05 0.07 -0.00 -0.04 1.64 1.72 3h1lA1 LEU 431 HG 0.04 0.06 -0.35 -0.04 1.64 1.35 3h1lA1 LEU 431 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.86 3h1lA1 LEU 431 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.67 3h1lA1 LEU 432 H 0.02 0.19 0.12 -0.55 8.37 8.15 3h1lA1 LEU 432 HA 0.02 0.05 0.27 -0.75 4.35 3.95 3h1lA1 LEU 432 HB2 0.01 0.23 -0.59 -0.04 1.64 1.25 3h1lA1 LEU 432 HB3 0.01 -0.04 -0.13 -0.04 1.64 1.44 3h1lA1 LEU 432 HG 0.02 -0.24 0.16 -0.04 1.64 1.54 3h1lA1 LEU 432 HD13 0.01 0.05 0.03 -0.04 0.93 0.98 3h1lA1 LEU 432 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3h1lA1 ASP 433 H 0.03 0.15 0.07 -0.55 8.40 8.09 3h1lA1 ASP 433 HA 0.05 -0.01 0.42 -0.75 4.63 4.33 3h1lA1 ASP 433 HB2 0.02 0.07 -0.07 -0.04 2.71 2.69 3h1lA1 ASP 433 HB3 0.01 0.15 -0.00 -0.04 2.70 2.82 3h1lA1 TYR 434 H 0.16 0.16 0.10 -0.55 8.29 8.16 3h1lA1 TYR 434 HA 0.01 0.13 0.36 -0.75 4.56 4.30 3h1lA1 TYR 434 HB2 -0.01 0.01 0.06 -0.04 3.06 3.07 3h1lA1 TYR 434 HB3 -0.00 -0.03 0.07 -0.04 2.98 2.97 3h1lA1 TYR 434 HD2 -0.00 -0.06 -0.23 -0.04 7.15 6.82 3h1lA1 TYR 434 HE2 0.00 0.13 -0.12 -0.04 6.85 6.82 3h1lA1 ASN 435 H 0.14 0.04 -0.10 -0.55 8.53 8.07 3h1lA1 ASN 435 HA 0.11 0.11 0.28 -0.75 4.76 4.50 3h1lA1 ASN 435 HB2 0.06 -0.08 0.01 -0.04 2.88 2.82 3h1lA1 ASN 435 HB3 0.05 0.08 -0.09 -0.04 2.79 2.79 3h1lA1 ASN 435 HD21 0.06 0.05 0.01 -0.04 7.03 7.11 3h1lA1 ASN 435 HD22 0.06 -0.06 0.03 -0.04 7.74 7.73 3h1lA1 ARG 436 H -0.01 0.13 -0.59 -0.55 8.46 7.45 3h1lA1 ARG 436 HA -0.01 0.09 0.55 -0.75 4.34 4.21 3h1lA1 ARG 436 HB2 -0.02 0.30 0.23 -0.04 1.90 2.37 3h1lA1 ARG 436 HB3 -0.01 0.00 0.01 -0.04 1.80 1.76 3h1lA1 ARG 436 HG2 0.01 -0.15 -0.05 -0.04 1.67 1.43 3h1lA1 ARG 436 HG3 -0.00 0.03 -0.03 -0.04 1.67 1.63 3h1lA1 ARG 436 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 3h1lA1 ARG 436 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 3h1lA1 ILE 437 H -0.09 0.43 0.07 -0.55 8.25 8.11 3h1lA1 ILE 437 HA -0.06 -0.00 0.28 -0.75 4.18 3.64 3h1lA1 ILE 437 HB -0.31 0.05 0.12 -0.04 1.89 1.71 3h1lA1 ILE 437 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 3h1lA1 ILE 437 HG13 -0.04 0.09 0.07 -0.04 1.21 1.28 3h1lA1 ILE 437 HG23 -0.15 0.00 -0.17 -0.04 0.93 0.57 3h1lA1 ILE 437 HD13 -0.02 -0.04 -0.23 -0.04 0.88 0.54 3h1lA1 ARG 438 H -0.28 0.63 -0.44 -0.55 8.46 7.82 3h1lA1 ARG 438 HA -0.15 0.08 0.37 -0.75 4.34 3.89 3h1lA1 ARG 438 HB2 -0.32 -0.04 -0.04 -0.04 1.90 1.46 3h1lA1 ARG 438 HB3 -0.04 0.04 0.00 -0.04 1.80 1.77 3h1lA1 ARG 438 HG2 0.14 -0.08 -0.08 -0.04 1.67 1.61 3h1lA1 ARG 438 HG3 0.12 0.01 -0.30 -0.04 1.67 1.46 3h1lA1 ARG 438 HD2 0.06 0.10 0.08 -0.04 3.22 3.43 3h1lA1 ARG 438 HD3 0.23 -0.06 -0.00 -0.04 3.22 3.35 3h1lA1 SER 439 H -0.04 0.43 -0.18 -0.55 8.46 8.12 3h1lA1 SER 439 HA 0.00 0.02 0.44 -0.75 4.49 4.19 3h1lA1 SER 439 HB2 -0.06 0.08 0.16 -0.04 3.95 4.09 3h1lA1 SER 439 HB3 -0.14 -0.07 0.15 -0.04 3.93 3.83 3h1lA1 GLY 440 H -0.09 0.42 -0.73 -0.55 8.43 7.48 3h1lA1 GLY 440 HA2 -0.13 0.10 0.56 -0.51 4.01 4.04 3h1lA1 GLY 440 HA3 -0.05 -0.04 0.27 -0.51 4.01 3.69 3h1lA1 MET 441 H -0.08 0.44 -0.43 -0.55 8.47 7.86 3h1lA1 MET 441 HA 0.07 0.08 0.60 -0.75 4.52 4.52 3h1lA1 MET 441 HB2 0.11 0.11 0.15 -0.04 2.15 2.49 3h1lA1 MET 441 HB3 0.04 -0.12 0.29 -0.04 2.03 2.20 3h1lA1 MET 441 HG2 0.03 0.07 0.12 -0.04 2.63 2.81 3h1lA1 MET 441 HG3 0.08 0.18 0.17 -0.04 2.56 2.94 3h1lA1 MET 441 HE3 0.19 0.01 0.03 -0.04 2.10 2.29 3h1lA1 TYR 442 H -0.33 0.39 -0.52 -0.55 8.29 7.28 3h1lA1 TYR 442 HA -0.53 -0.03 0.43 -0.75 4.56 3.68 3h1lA1 TYR 442 HB2 -0.23 -0.08 0.04 -0.04 3.06 2.75 3h1lA1 TYR 442 HB3 -0.65 0.09 -0.04 -0.04 2.98 2.33 3h1lA1 TYR 442 HD2 -0.05 -0.02 -0.24 -0.04 7.15 6.80 3h1lA1 TYR 442 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.73 3h1lA1 TRP 443 H 0.69 0.05 0.01 -0.55 7.97 8.17 3h1lA1 TRP 443 HA 0.20 -0.08 0.16 -0.75 4.62 4.14 3h1lA1 TRP 443 HB2 0.20 -0.02 -0.38 -0.04 3.23 2.99 3h1lA1 TRP 443 HB3 0.02 0.12 0.22 -0.04 3.23 3.55 3h1lA1 TRP 443 HD1 0.06 0.02 -0.00 -0.04 7.22 7.26 3h1lA1 TRP 443 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.17 3h1lA1 TRP 443 HE3 0.17 -0.03 0.03 -0.04 7.59 7.72 3h1lA1 TRP 443 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 3h1lA1 TRP 443 HZ3 0.04 0.01 -0.01 -0.04 7.13 7.14 3h1lA1 TRP 443 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.16 3h1lA1 ILE 444 H 0.10 -0.02 -0.02 -0.55 8.25 7.76