============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 23 1.000 89.479 77.185 50.287 -99.200 -91.000 PHE 32 1.000 80.337 69.678 68.003 -99.200 -91.000 TYR 39 0.840 77.722 63.951 82.454 -99.200 -91.000 HIS 49 0.900 64.614 72.526 79.934 -99.200 -91.000 PHE 65 1.000 72.671 96.408 74.203 -99.200 -91.000 TYR 81 0.840 71.460 73.166 67.524 -99.200 -91.000 TYR 89 0.840 76.646 76.093 75.593 -99.200 -91.000 HIS 97 0.900 81.621 90.287 59.583 -99.200 -91.000 TYR 104 0.840 79.841 88.897 71.269 -99.200 -91.000 PHE 114 1.000 75.655 80.063 84.457 -99.200 -91.000 TRP 117 1.040 70.442 90.598 88.096 -99.200 -91.000 TRP6 117 1.020 72.380 90.727 89.442 -99.200 -91.000 PHE 134 1.000 56.699 67.213 77.813 -99.200 -91.000 HIS 146 0.900 65.608 58.001 76.504 -99.200 -91.000 TYR 150 0.840 68.635 53.845 80.056 -99.200 -91.000 TYR 159 0.840 62.565 69.407 76.216 -99.200 -91.000 TYR 163 0.840 61.082 68.399 92.019 -99.200 -91.000 HIS 174 0.900 78.870 80.460 88.858 -99.200 -91.000 HIS 175 0.900 79.462 74.666 92.973 -99.200 -91.000 PHE 176 1.000 75.388 70.170 84.400 -99.200 -91.000 PHE 181 1.000 79.474 73.339 79.777 -99.200 -91.000 HIS 195 0.900 93.534 72.020 63.146 -99.200 -91.000 PHE 205 1.000 91.125 84.851 72.319 -99.200 -91.000 TYR 221 0.840 66.794 47.622 80.113 -99.200 -91.000 TRP 222 1.040 62.549 49.721 86.285 -99.200 -91.000 TRP6 222 1.020 61.009 51.521 86.377 -99.200 -91.000 HIS 232 0.900 46.659 63.096 70.953 -99.200 -91.000 HIS 236 0.900 52.319 59.618 69.228 -99.200 -91.000 PHE 254 1.000 70.927 45.894 68.290 -99.200 -91.000 HIS 259 0.900 68.491 52.463 57.812 -99.200 -91.000 TYR 278 0.840 54.178 52.410 56.715 -99.200 -91.000 PHE 289 1.000 49.901 51.350 59.873 -99.200 -91.000 PHE 294 1.000 63.690 55.005 70.258 -99.200 -91.000 TYR 298 0.840 71.027 57.784 74.886 -99.200 -91.000 PHE 304 1.000 66.757 47.617 67.334 -99.200 -91.000 PHE 306 1.000 57.333 47.668 68.671 -99.200 -91.000 TYR 307 0.840 56.748 56.744 68.966 -99.200 -91.000 HIS 314 0.900 41.241 50.214 64.047 -99.200 -91.000 TYR 350 0.840 78.118 58.605 56.961 -99.200 -91.000 HIS 374 0.900 87.244 62.522 59.170 -99.200 -91.000 PHE 399 1.000 62.406 44.260 70.631 -99.200 -91.000 PHE 417 1.000 47.899 46.978 81.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1iB1 PRO 19 HA -0.11 -0.09 0.15 -0.51 4.44 3.88 3h1iB1 PRO 19 HB2 -0.27 -0.02 0.06 -0.04 2.28 2.01 3h1iB1 PRO 19 HB3 -0.08 -0.02 -0.01 -0.04 2.02 1.86 3h1iB1 PRO 19 HG2 -0.19 -0.03 0.00 -0.04 2.03 1.77 3h1iB1 PRO 19 HG3 -0.12 -0.01 0.01 -0.04 2.03 1.87 3h1iB1 PRO 19 HD2 -0.56 -0.01 -0.01 -0.04 3.68 3.06 3h1iB1 PRO 19 HD3 -0.21 -0.01 0.01 -0.04 3.65 3.39 3h1iB1 GLY 20 H -0.07 0.06 0.04 -0.55 8.43 7.92 3h1iB1 GLY 20 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 3h1iB1 GLY 20 HA3 -0.01 -0.06 0.37 -0.51 4.01 3.80 3h1iB1 ALA 21 H 0.03 0.09 0.15 -0.55 8.40 8.12 3h1iB1 ALA 21 HA 0.11 0.16 1.01 -0.75 4.34 4.87 3h1iB1 ALA 21 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 3h1iB1 GLU 22 H 0.11 0.15 0.12 -0.55 8.60 8.44 3h1iB1 GLU 22 HA 0.07 0.14 0.64 -0.75 4.29 4.38 3h1iB1 GLU 22 HB2 0.03 0.11 0.20 -0.04 2.09 2.39 3h1iB1 GLU 22 HB3 0.04 -0.18 0.29 -0.04 1.99 2.09 3h1iB1 GLU 22 HG2 0.23 0.10 -0.09 -0.04 2.34 2.54 3h1iB1 GLU 22 HG3 0.36 0.03 -0.00 -0.04 2.34 2.69 3h1iB1 ASP 23 H -0.00 0.13 0.22 -0.55 8.40 8.21 3h1iB1 ASP 23 HA -0.02 0.22 0.87 -0.75 4.63 4.95 3h1iB1 ASP 23 HB2 -0.01 -0.06 -0.01 -0.04 2.71 2.59 3h1iB1 ASP 23 HB3 -0.03 0.03 -0.06 -0.04 2.70 2.60 3h1iB1 LEU 24 H -0.07 0.18 0.12 -0.55 8.37 8.05 3h1iB1 LEU 24 HA -0.13 0.13 0.77 -0.75 4.35 4.36 3h1iB1 LEU 24 HB2 -0.19 -0.04 0.08 -0.04 1.64 1.44 3h1iB1 LEU 24 HB3 -0.23 -0.04 0.21 -0.04 1.64 1.53 3h1iB1 LEU 24 HG -0.29 0.05 -0.12 -0.04 1.64 1.24 3h1iB1 LEU 24 HD13 -0.17 0.08 -0.16 -0.04 0.93 0.65 3h1iB1 LEU 24 HD23 -0.98 -0.01 -0.04 -0.04 0.89 -0.18 3h1iB1 GLU 25 H -0.19 0.13 0.30 -0.55 8.60 8.29 3h1iB1 GLU 25 HA -0.19 0.08 0.46 -0.75 4.29 3.89 3h1iB1 GLU 25 HB2 -0.77 -0.07 0.10 -0.04 2.09 1.31 3h1iB1 GLU 25 HB3 -0.44 -0.04 0.11 -0.04 1.99 1.57 3h1iB1 GLU 25 HG2 -0.11 0.03 -0.00 -0.04 2.34 2.22 3h1iB1 GLU 25 HG3 -0.13 0.10 0.08 -0.04 2.34 2.35 3h1iB1 ILE 26 H -0.21 0.06 0.05 -0.55 8.25 7.60 3h1iB1 ILE 26 HA -0.07 0.26 0.73 -0.75 4.18 4.34 3h1iB1 ILE 26 HB -0.07 0.10 -0.13 -0.04 1.89 1.74 3h1iB1 ILE 26 HG12 0.01 0.10 -0.07 -0.04 1.49 1.48 3h1iB1 ILE 26 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.06 3h1iB1 ILE 26 HG23 -0.03 -0.03 -0.02 -0.04 0.93 0.81 3h1iB1 ILE 26 HD13 0.00 -0.03 -0.29 -0.04 0.88 0.52 3h1iB1 THR 27 H 0.37 0.06 0.16 -0.55 8.28 8.33 3h1iB1 THR 27 HA 0.08 0.07 0.48 -0.75 4.39 4.26 3h1iB1 THR 27 HB 0.13 0.03 0.07 -0.04 4.32 4.50 3h1iB1 THR 27 HG23 0.05 -0.06 0.12 -0.04 1.22 1.29 3h1iB1 LYS 28 H 0.04 0.01 0.12 -0.55 8.42 8.04 3h1iB1 LYS 28 HA 0.03 0.21 0.69 -0.75 4.32 4.50 3h1iB1 LYS 28 HB2 0.02 0.11 -0.25 -0.04 1.87 1.72 3h1iB1 LYS 28 HB3 0.02 -0.09 0.07 -0.04 1.79 1.75 3h1iB1 LYS 28 HG2 0.01 0.05 0.13 -0.04 1.46 1.61 3h1iB1 LYS 28 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 3h1iB1 LYS 28 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 3h1iB1 LYS 28 HD3 0.01 -0.09 0.01 -0.04 1.68 1.57 3h1iB1 LYS 28 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 3h1iB1 LYS 28 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3h1iB1 LEU 29 H 0.02 -0.05 0.04 -0.55 8.37 7.84 3h1iB1 LEU 29 HA 0.01 -0.03 0.32 -0.75 4.35 3.90 3h1iB1 LEU 29 HB2 0.01 0.13 -0.02 -0.04 1.64 1.72 3h1iB1 LEU 29 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 3h1iB1 LEU 29 HG 0.00 -0.06 0.03 -0.04 1.64 1.57 3h1iB1 LEU 29 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 3h1iB1 LEU 29 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 3h1iB1 PRO 30 HA 0.01 0.10 0.41 -0.51 4.44 4.44 3h1iB1 PRO 30 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 3h1iB1 PRO 30 HB3 0.01 -0.00 0.12 -0.04 2.02 2.10 3h1iB1 PRO 30 HG2 0.01 -0.03 0.13 -0.04 2.03 2.09 3h1iB1 PRO 30 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 3h1iB1 PRO 30 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 3h1iB1 PRO 30 HD3 0.01 0.10 0.17 -0.04 3.65 3.89 3h1iB1 ASN 31 H 0.01 0.05 -0.08 -0.55 8.53 7.96 3h1iB1 ASN 31 HA 0.01 0.04 0.41 -0.75 4.76 4.46 3h1iB1 ASN 31 HB2 0.01 0.02 -0.10 -0.04 2.88 2.76 3h1iB1 ASN 31 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 3h1iB1 ASN 31 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 3h1iB1 ASN 31 HD22 0.01 0.18 -0.01 -0.04 7.74 7.88 3h1iB1 GLY 32 H 0.01 -0.20 -0.07 -0.55 8.43 7.63 3h1iB1 GLY 32 HA2 0.01 0.11 0.24 -0.51 4.01 3.86 3h1iB1 GLY 32 HA3 0.01 -0.04 0.55 -0.51 4.01 4.02 3h1iB1 LEU 33 H 0.01 -0.38 0.02 -0.55 8.37 7.48 3h1iB1 LEU 33 HA 0.01 0.49 0.72 -0.75 4.35 4.82 3h1iB1 LEU 33 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 3h1iB1 LEU 33 HB3 0.01 -0.17 0.04 -0.04 1.64 1.47 3h1iB1 LEU 33 HG 0.01 0.02 -0.30 -0.04 1.64 1.33 3h1iB1 LEU 33 HD13 0.01 0.03 -0.03 -0.04 0.93 0.89 3h1iB1 LEU 33 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 3h1iB1 ILE 34 H 0.01 0.40 0.37 -0.55 8.25 8.48 3h1iB1 ILE 34 HA 0.02 0.15 0.82 -0.75 4.18 4.41 3h1iB1 ILE 34 HB -0.00 0.02 0.21 -0.04 1.89 2.08 3h1iB1 ILE 34 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 3h1iB1 ILE 34 HG13 0.01 0.11 -0.18 -0.04 1.21 1.11 3h1iB1 ILE 34 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 3h1iB1 ILE 34 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.79 3h1iB1 ILE 35 H 0.05 0.43 0.04 -0.55 8.25 8.22 3h1iB1 ILE 35 HA 0.03 0.24 0.69 -0.75 4.18 4.38 3h1iB1 ILE 35 HB 0.05 -0.16 0.07 -0.04 1.89 1.82 3h1iB1 ILE 35 HG12 -0.01 0.16 -0.26 -0.04 1.49 1.34 3h1iB1 ILE 35 HG13 0.01 -0.02 -0.61 -0.04 1.21 0.55 3h1iB1 ILE 35 HG23 -0.08 0.01 -0.22 -0.04 0.93 0.59 3h1iB1 ILE 35 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.68 3h1iB1 ALA 36 H 0.03 0.23 -0.20 -0.55 8.40 7.90 3h1iB1 ALA 36 HA 0.03 0.30 1.07 -0.75 4.34 4.98 3h1iB1 ALA 36 HB3 -0.06 0.00 -0.01 -0.04 1.41 1.31 3h1iB1 SER 37 H 0.22 0.13 -0.06 -0.55 8.46 8.21 3h1iB1 SER 37 HA 0.03 0.30 0.62 -0.75 4.49 4.69 3h1iB1 SER 37 HB2 0.05 -0.06 -0.32 -0.04 3.95 3.58 3h1iB1 SER 37 HB3 0.22 0.02 -0.15 -0.04 3.93 3.98 3h1iB1 LEU 38 H -0.03 0.18 -0.00 -0.55 8.37 7.97 3h1iB1 LEU 38 HA -0.07 0.07 0.67 -0.75 4.35 4.26 3h1iB1 LEU 38 HB2 -0.10 0.09 -0.04 -0.04 1.64 1.55 3h1iB1 LEU 38 HB3 -0.06 0.08 0.01 -0.04 1.64 1.63 3h1iB1 LEU 38 HG -0.05 -0.16 -0.27 -0.04 1.64 1.11 3h1iB1 LEU 38 HD13 -0.05 0.01 -0.25 -0.04 0.93 0.59 3h1iB1 LEU 38 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 3h1iB1 GLU 39 H -0.10 0.14 0.16 -0.55 8.60 8.25 3h1iB1 GLU 39 HA -0.20 -0.12 0.64 -0.75 4.29 3.86 3h1iB1 GLU 39 HB2 -0.24 0.06 -0.09 -0.04 2.09 1.78 3h1iB1 GLU 39 HB3 -0.23 0.01 0.18 -0.04 1.99 1.90 3h1iB1 GLU 39 HG2 -0.95 0.05 -0.05 -0.04 2.34 1.35 3h1iB1 GLU 39 HG3 -1.27 0.06 -0.20 -0.04 2.34 0.89 3h1iB1 ASN 40 H -0.15 -0.00 0.28 -0.55 8.53 8.11 3h1iB1 ASN 40 HA 0.05 0.24 0.79 -0.75 4.76 5.09 3h1iB1 ASN 40 HB2 0.03 0.08 0.17 -0.04 2.88 3.12 3h1iB1 ASN 40 HB3 -0.01 0.06 -0.10 -0.04 2.79 2.70 3h1iB1 ASN 40 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 3h1iB1 ASN 40 HD22 0.02 0.08 0.05 -0.04 7.74 7.85 3h1iB1 PHE 41 H -0.37 -0.08 0.07 -0.55 8.34 7.41 3h1iB1 PHE 41 HA -0.00 -0.00 0.29 -0.75 4.62 4.15 3h1iB1 PHE 41 HB2 -0.00 0.20 -0.22 -0.04 3.15 3.08 3h1iB1 PHE 41 HB3 -0.00 0.00 0.17 -0.04 3.06 3.19 3h1iB1 PHE 41 HD2 -0.00 0.06 -0.13 -0.04 7.28 7.16 3h1iB1 PHE 41 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.29 3h1iB1 PHE 41 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 3h1iB1 SER 42 H 0.02 -0.12 -0.26 -0.55 8.46 7.55 3h1iB1 SER 42 HA 0.06 0.22 0.70 -0.75 4.49 4.72 3h1iB1 SER 42 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 3h1iB1 SER 42 HB3 0.01 0.02 0.07 -0.04 3.93 4.00 3h1iB1 PRO 43 HA 0.03 0.04 0.47 -0.51 4.44 4.47 3h1iB1 PRO 43 HB2 0.02 0.01 0.09 -0.04 2.28 2.36 3h1iB1 PRO 43 HB3 0.03 0.04 0.16 -0.04 2.02 2.21 3h1iB1 PRO 43 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 3h1iB1 PRO 43 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 3h1iB1 PRO 43 HD2 0.03 0.09 0.27 -0.04 3.68 4.03 3h1iB1 PRO 43 HD3 0.04 0.19 0.25 -0.04 3.65 4.09 3h1iB1 ALA 44 H 0.02 0.07 -0.40 -0.55 8.40 7.54 3h1iB1 ALA 44 HA 0.02 0.17 1.16 -0.75 4.34 4.94 3h1iB1 ALA 44 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 3h1iB1 SER 45 H 0.01 0.17 0.14 -0.55 8.46 8.24 3h1iB1 SER 45 HA -0.00 0.06 0.43 -0.75 4.49 4.22 3h1iB1 SER 45 HB2 0.01 -0.11 -0.08 -0.04 3.95 3.73 3h1iB1 SER 45 HB3 -0.01 0.04 0.07 -0.04 3.93 4.00 3h1iB1 ARG 46 H 0.01 0.23 -0.04 -0.55 8.46 8.11 3h1iB1 ARG 46 HA 0.03 0.01 0.43 -0.75 4.34 4.06 3h1iB1 ARG 46 HB2 0.02 0.14 -0.20 -0.04 1.90 1.83 3h1iB1 ARG 46 HB3 0.03 -0.11 0.01 -0.04 1.80 1.69 3h1iB1 ARG 46 HG2 0.04 0.05 -0.17 -0.04 1.67 1.56 3h1iB1 ARG 46 HG3 0.04 0.23 0.09 -0.04 1.67 1.98 3h1iB1 ARG 46 HD2 0.02 -0.04 -0.14 -0.04 3.22 3.02 3h1iB1 ARG 46 HD3 0.02 -0.03 -0.17 -0.04 3.22 3.00 3h1iB1 ILE 47 H 0.03 0.01 -0.05 -0.55 8.25 7.70 3h1iB1 ILE 47 HA 0.05 0.10 0.53 -0.75 4.18 4.11 3h1iB1 ILE 47 HB 0.03 -0.07 0.01 -0.04 1.89 1.82 3h1iB1 ILE 47 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.42 3h1iB1 ILE 47 HG13 0.01 0.08 0.02 -0.04 1.21 1.28 3h1iB1 ILE 47 HG23 0.03 0.07 -0.07 -0.04 0.93 0.91 3h1iB1 ILE 47 HD13 0.01 -0.07 -0.09 -0.04 0.88 0.68 3h1iB1 GLY 48 H 0.11 0.40 -0.00 -0.55 8.43 8.39 3h1iB1 GLY 48 HA2 0.02 0.12 0.58 -0.51 4.01 4.22 3h1iB1 GLY 48 HA3 0.07 0.05 0.18 -0.51 4.01 3.80 3h1iB1 VAL 49 H 0.01 0.74 0.13 -0.55 8.24 8.57 3h1iB1 VAL 49 HA 0.14 0.17 0.83 -0.75 4.13 4.51 3h1iB1 VAL 49 HB 0.01 0.02 0.24 -0.04 2.12 2.35 3h1iB1 VAL 49 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.69 3h1iB1 VAL 49 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 3h1iB1 PHE 50 H 0.62 0.51 0.21 -0.55 8.34 9.14 3h1iB1 PHE 50 HA 0.03 0.10 0.76 -0.75 4.62 4.76 3h1iB1 PHE 50 HB2 0.00 0.03 0.11 -0.04 3.15 3.25 3h1iB1 PHE 50 HB3 0.01 0.04 -0.02 -0.04 3.06 3.04 3h1iB1 PHE 50 HD2 0.02 0.13 -0.00 -0.04 7.28 7.39 3h1iB1 PHE 50 HE2 0.01 -0.02 0.00 -0.04 7.38 7.32 3h1iB1 PHE 50 HZ -0.00 0.16 -0.09 -0.04 7.32 7.35 3h1iB1 ILE 51 H 0.02 0.79 0.50 -0.55 8.25 9.01 3h1iB1 ILE 51 HA -0.08 0.37 1.06 -0.75 4.18 4.78 3h1iB1 ILE 51 HB -0.37 -0.09 0.09 -0.04 1.89 1.48 3h1iB1 ILE 51 HG12 -0.30 0.03 -0.20 -0.04 1.49 0.98 3h1iB1 ILE 51 HG13 -0.22 0.02 -0.70 -0.04 1.21 0.27 3h1iB1 ILE 51 HG23 -0.64 -0.04 -0.12 -0.04 0.93 0.10 3h1iB1 ILE 51 HD13 -1.08 -0.01 -0.08 -0.04 0.88 -0.33 3h1iB1 LYS 52 H -0.09 0.37 0.16 -0.55 8.42 8.31 3h1iB1 LYS 52 HA 0.04 0.18 0.79 -0.75 4.32 4.57 3h1iB1 LYS 52 HB2 -0.02 0.01 0.27 -0.04 1.87 2.09 3h1iB1 LYS 52 HB3 0.06 -0.07 0.32 -0.04 1.79 2.06 3h1iB1 LYS 52 HG2 0.07 -0.05 0.10 -0.04 1.46 1.54 3h1iB1 LYS 52 HG3 0.04 0.11 0.05 -0.04 1.46 1.61 3h1iB1 LYS 52 HD2 0.03 0.01 0.13 -0.04 1.69 1.82 3h1iB1 LYS 52 HD3 0.07 -0.11 0.10 -0.04 1.68 1.70 3h1iB1 LYS 52 HE2 0.05 -0.14 0.02 -0.04 2.99 2.89 3h1iB1 LYS 52 HE3 0.04 0.17 -0.03 -0.04 2.99 3.13 3h1iB1 ALA 53 H -0.10 -0.00 -0.74 -0.55 8.40 7.02 3h1iB1 ALA 53 HA -0.49 0.19 0.62 -0.75 4.34 3.91 3h1iB1 ALA 53 HB3 0.20 -0.01 -0.04 -0.04 1.41 1.52 3h1iB1 GLY 54 H 0.32 0.26 0.10 -0.55 8.43 8.57 3h1iB1 GLY 54 HA2 0.18 0.06 0.08 -0.51 4.01 3.82 3h1iB1 GLY 54 HA3 0.23 0.15 0.32 -0.51 4.01 4.20 3h1iB1 SER 55 H 0.10 0.25 0.09 -0.55 8.46 8.35 3h1iB1 SER 55 HA 0.14 0.04 0.65 -0.75 4.49 4.57 3h1iB1 SER 55 HB2 0.01 0.09 0.07 -0.04 3.95 4.08 3h1iB1 SER 55 HB3 0.00 -0.08 -0.00 -0.04 3.93 3.81 3h1iB1 ARG 56 H 0.27 0.14 -0.34 -0.55 8.46 7.98 3h1iB1 ARG 56 HA -0.02 0.41 0.88 -0.75 4.34 4.86 3h1iB1 ARG 56 HB2 -0.16 -0.19 -0.13 -0.04 1.90 1.37 3h1iB1 ARG 56 HB3 -0.10 0.06 -0.25 -0.04 1.80 1.47 3h1iB1 ARG 56 HG2 0.07 0.08 -0.05 -0.04 1.67 1.73 3h1iB1 ARG 56 HG3 -0.80 0.02 -0.32 -0.04 1.67 0.53 3h1iB1 ARG 56 HD2 -0.11 -0.05 -0.16 -0.04 3.22 2.87 3h1iB1 ARG 56 HD3 -0.27 0.08 -0.08 -0.04 3.22 2.91 3h1iB1 TYR 57 H 0.57 0.15 -0.12 -0.55 8.29 8.34 3h1iB1 TYR 57 HA 0.05 0.09 0.44 -0.75 4.56 4.40 3h1iB1 TYR 57 HB2 0.14 0.04 0.01 -0.04 3.06 3.21 3h1iB1 TYR 57 HB3 -0.02 0.07 0.08 -0.04 2.98 3.07 3h1iB1 TYR 57 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.04 3h1iB1 TYR 57 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 3h1iB1 GLU 58 H 0.18 0.04 -1.03 -0.55 8.60 7.25 3h1iB1 GLU 58 HA 0.22 0.10 0.56 -0.75 4.29 4.41 3h1iB1 GLU 58 HB2 0.10 0.17 -0.16 -0.04 2.09 2.16 3h1iB1 GLU 58 HB3 0.07 -0.03 -0.23 -0.04 1.99 1.76 3h1iB1 GLU 58 HG2 0.05 0.24 -0.15 -0.04 2.34 2.44 3h1iB1 GLU 58 HG3 0.14 0.05 -0.16 -0.04 2.34 2.32 3h1iB1 THR 59 H 0.11 0.09 0.09 -0.55 8.28 8.02 3h1iB1 THR 59 HA 0.05 0.26 0.74 -0.75 4.39 4.69 3h1iB1 THR 59 HB 0.06 -0.20 0.05 -0.04 4.32 4.20 3h1iB1 THR 59 HG23 0.04 0.01 0.09 -0.04 1.22 1.32 3h1iB1 THR 60 H 0.04 0.24 0.14 -0.55 8.28 8.15 3h1iB1 THR 60 HA 0.06 0.09 0.32 -0.75 4.39 4.11 3h1iB1 THR 60 HB 0.03 0.05 0.13 -0.04 4.32 4.49 3h1iB1 THR 60 HG23 0.03 0.00 -0.15 -0.04 1.22 1.07 3h1iB1 ALA 61 H 0.05 -0.12 -0.82 -0.55 8.40 6.97 3h1iB1 ALA 61 HA 0.07 0.22 0.73 -0.75 4.34 4.60 3h1iB1 ALA 61 HB3 0.05 0.00 0.00 -0.04 1.41 1.42 3h1iB1 ASN 62 H 0.06 0.18 -0.08 -0.55 8.53 8.15 3h1iB1 ASN 62 HA 0.03 0.24 0.87 -0.75 4.76 5.14 3h1iB1 ASN 62 HB2 0.07 -0.01 0.17 -0.04 2.88 3.07 3h1iB1 ASN 62 HB3 0.08 -0.03 -0.08 -0.04 2.79 2.73 3h1iB1 ASN 62 HD21 0.39 0.09 -0.01 -0.04 7.03 7.47 3h1iB1 ASN 62 HD22 0.19 0.07 0.06 -0.04 7.74 8.02 3h1iB1 LEU 63 H 0.02 0.16 -0.24 -0.55 8.37 7.76 3h1iB1 LEU 63 HA 0.01 0.06 0.26 -0.75 4.35 3.91 3h1iB1 LEU 63 HB2 -0.09 0.02 -0.07 -0.04 1.64 1.46 3h1iB1 LEU 63 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.52 3h1iB1 LEU 63 HG 0.04 0.07 -0.04 -0.04 1.64 1.67 3h1iB1 LEU 63 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 3h1iB1 LEU 63 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 3h1iB1 GLY 64 H -0.03 0.23 0.07 -0.55 8.43 8.16 3h1iB1 GLY 64 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 3h1iB1 GLY 64 HA3 -0.06 0.07 0.27 -0.51 4.01 3.78 3h1iB1 THR 65 H -0.11 0.84 -0.60 -0.55 8.28 7.87 3h1iB1 THR 65 HA -0.17 -0.05 0.23 -0.75 4.39 3.64 3h1iB1 THR 65 HB -0.10 0.03 0.05 -0.04 4.32 4.26 3h1iB1 THR 65 HG23 -0.26 0.06 -0.08 -0.04 1.22 0.91 3h1iB1 ALA 66 H -0.23 0.00 -0.80 -0.55 8.40 6.83 3h1iB1 ALA 66 HA -0.55 0.13 0.30 -0.75 4.34 3.47 3h1iB1 ALA 66 HB3 -0.08 -0.01 -0.15 -0.04 1.41 1.14 3h1iB1 HIS 67 H 0.04 0.09 -0.05 -0.55 8.41 7.94 3h1iB1 HIS 67 HA -0.02 0.08 0.33 -0.75 4.63 4.27 3h1iB1 HIS 67 HB2 0.00 0.04 0.17 -0.04 3.26 3.44 3h1iB1 HIS 67 HB3 -0.05 0.14 0.19 -0.04 3.20 3.44 3h1iB1 HIS 67 HD2 0.01 -0.02 -0.09 -0.04 6.97 6.82 3h1iB1 HIS 67 HE1 -0.05 0.07 -0.08 -0.04 7.75 7.64 3h1iB1 LEU 68 H -0.10 0.35 -0.31 -0.55 8.37 7.77 3h1iB1 LEU 68 HA -0.20 -0.01 0.33 -0.75 4.35 3.72 3h1iB1 LEU 68 HB2 -0.21 -0.03 -0.02 -0.04 1.64 1.35 3h1iB1 LEU 68 HB3 -0.20 0.11 0.01 -0.04 1.64 1.51 3h1iB1 LEU 68 HG -0.25 0.02 -0.29 -0.04 1.64 1.07 3h1iB1 LEU 68 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.64 3h1iB1 LEU 68 HD23 -0.19 -0.00 -0.10 -0.04 0.89 0.56 3h1iB1 LEU 69 H -0.18 0.55 -0.16 -0.55 8.37 8.03 3h1iB1 LEU 69 HA -0.26 -0.07 0.29 -0.75 4.35 3.56 3h1iB1 LEU 69 HB2 -0.18 -0.01 0.13 -0.04 1.64 1.54 3h1iB1 LEU 69 HB3 -0.11 0.25 0.20 -0.04 1.64 1.94 3h1iB1 LEU 69 HG 0.22 -0.01 -0.40 -0.04 1.64 1.41 3h1iB1 LEU 69 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 3h1iB1 LEU 69 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.86 3h1iB1 ARG 70 H -0.02 0.41 -0.64 -0.55 8.46 7.66 3h1iB1 ARG 70 HA -0.07 -0.01 0.28 -0.75 4.34 3.79 3h1iB1 ARG 70 HB2 0.01 -0.08 -0.06 -0.04 1.90 1.72 3h1iB1 ARG 70 HB3 0.06 0.31 0.14 -0.04 1.80 2.28 3h1iB1 ARG 70 HG2 -0.07 -0.01 -0.20 -0.04 1.67 1.35 3h1iB1 ARG 70 HG3 -0.15 -0.07 -0.09 -0.04 1.67 1.32 3h1iB1 ARG 70 HD2 -0.07 0.04 -0.13 -0.04 3.22 3.02 3h1iB1 ARG 70 HD3 -0.03 -0.05 -0.15 -0.04 3.22 2.95 3h1iB1 LEU 71 H -0.04 0.43 0.01 -0.55 8.37 8.22 3h1iB1 LEU 71 HA -0.06 0.05 0.54 -0.75 4.35 4.13 3h1iB1 LEU 71 HB2 -0.10 0.03 0.02 -0.04 1.64 1.54 3h1iB1 LEU 71 HB3 -0.07 -0.07 0.05 -0.04 1.64 1.52 3h1iB1 LEU 71 HG -0.03 0.15 0.04 -0.04 1.64 1.76 3h1iB1 LEU 71 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.64 3h1iB1 LEU 71 HD23 0.06 -0.03 -0.08 -0.04 0.89 0.80 3h1iB1 ALA 72 H -0.12 0.63 -0.17 -0.55 8.40 8.19 3h1iB1 ALA 72 HA -0.12 -0.05 0.29 -0.75 4.34 3.71 3h1iB1 ALA 72 HB3 -0.32 -0.00 0.00 -0.04 1.41 1.05 3h1iB1 SER 73 H -0.03 0.21 -1.04 -0.55 8.46 7.06 3h1iB1 SER 73 HA 0.18 0.06 0.28 -0.75 4.49 4.25 3h1iB1 SER 73 HB2 0.01 -0.10 -0.13 -0.04 3.95 3.69 3h1iB1 SER 73 HB3 -0.03 -0.02 -0.00 -0.04 3.93 3.84 3h1iB1 PRO 74 HA 0.02 0.02 0.33 -0.51 4.44 4.29 3h1iB1 PRO 74 HB2 -0.01 -0.06 0.05 -0.04 2.28 2.22 3h1iB1 PRO 74 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.01 3h1iB1 PRO 74 HG2 -0.02 -0.02 -0.12 -0.04 2.03 1.82 3h1iB1 PRO 74 HG3 -0.03 -0.00 0.02 -0.04 2.03 1.98 3h1iB1 PRO 74 HD2 -0.03 0.43 -0.12 -0.04 3.68 3.91 3h1iB1 PRO 74 HD3 -0.03 0.05 0.08 -0.04 3.65 3.70 3h1iB1 LEU 75 H 0.03 0.56 -0.74 -0.55 8.37 7.67 3h1iB1 LEU 75 HA 0.01 -0.15 0.51 -0.75 4.35 3.97 3h1iB1 LEU 75 HB2 0.05 0.45 0.18 -0.04 1.64 2.28 3h1iB1 LEU 75 HB3 0.03 -0.19 0.04 -0.04 1.64 1.48 3h1iB1 LEU 75 HG -0.05 0.02 -0.07 -0.04 1.64 1.50 3h1iB1 LEU 75 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.68 3h1iB1 LEU 75 HD23 -0.07 -0.04 -0.06 -0.04 0.89 0.69 3h1iB1 THR 76 H 0.02 -0.05 0.25 -0.55 8.28 7.95 3h1iB1 THR 76 HA 0.06 0.10 0.45 -0.75 4.39 4.25 3h1iB1 THR 76 HB 0.04 0.20 0.10 -0.04 4.32 4.61 3h1iB1 THR 76 HG23 0.08 -0.02 0.29 -0.04 1.22 1.52 3h1iB1 THR 77 H 0.06 0.49 0.31 -0.55 8.28 8.59 3h1iB1 THR 77 HA -0.01 0.27 1.03 -0.75 4.39 4.92 3h1iB1 THR 77 HB 0.01 0.14 0.22 -0.04 4.32 4.65 3h1iB1 THR 77 HG23 0.06 0.00 -0.34 -0.04 1.22 0.91 3h1iB1 LYS 78 H -0.01 0.43 0.28 -0.55 8.42 8.57 3h1iB1 LYS 78 HA 0.01 0.09 0.53 -0.75 4.32 4.19 3h1iB1 LYS 78 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 3h1iB1 LYS 78 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 3h1iB1 LYS 78 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 3h1iB1 LYS 78 HG3 -0.03 0.15 -0.00 -0.04 1.46 1.53 3h1iB1 LYS 78 HD2 -0.02 0.04 0.04 -0.04 1.69 1.71 3h1iB1 LYS 78 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 3h1iB1 LYS 78 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 3h1iB1 LYS 78 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3h1iB1 GLY 79 H 0.03 -0.03 -0.16 -0.55 8.43 7.72 3h1iB1 GLY 79 HA2 0.03 0.24 0.87 -0.51 4.01 4.64 3h1iB1 GLY 79 HA3 0.02 0.04 0.24 -0.51 4.01 3.80 3h1iB1 ALA 80 H 0.06 0.05 -0.13 -0.55 8.40 7.83 3h1iB1 ALA 80 HA 0.13 0.15 0.79 -0.75 4.34 4.66 3h1iB1 ALA 80 HB3 0.21 0.04 -0.16 -0.04 1.41 1.45 3h1iB1 SER 81 H 0.14 0.17 0.08 -0.55 8.46 8.31 3h1iB1 SER 81 HA 0.11 0.13 0.57 -0.75 4.49 4.54 3h1iB1 SER 81 HB2 0.17 -0.02 0.10 -0.04 3.95 4.16 3h1iB1 SER 81 HB3 0.13 0.16 0.11 -0.04 3.93 4.29 3h1iB1 SER 82 H 0.10 0.14 0.26 -0.55 8.46 8.41 3h1iB1 SER 82 HA 0.05 0.36 0.33 -0.75 4.49 4.48 3h1iB1 SER 82 HB2 0.06 -0.15 0.27 -0.04 3.95 4.08 3h1iB1 SER 82 HB3 0.10 -0.09 0.12 -0.04 3.93 4.01 3h1iB1 PHE 83 H 0.23 -0.11 -0.79 -0.55 8.34 7.11 3h1iB1 PHE 83 HA -0.00 0.13 0.47 -0.75 4.62 4.45 3h1iB1 PHE 83 HB2 0.02 0.03 0.05 -0.04 3.15 3.21 3h1iB1 PHE 83 HB3 0.03 -0.16 0.12 -0.04 3.06 3.01 3h1iB1 PHE 83 HD2 0.01 -0.03 -0.01 -0.04 7.28 7.21 3h1iB1 PHE 83 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 3h1iB1 PHE 83 HZ 0.00 0.04 -0.04 -0.04 7.32 7.27 3h1iB1 ARG 84 H 0.25 0.00 0.05 -0.55 8.46 8.21 3h1iB1 ARG 84 HA -0.23 0.03 0.25 -0.75 4.34 3.63 3h1iB1 ARG 84 HB2 0.17 -0.01 0.15 -0.04 1.90 2.17 3h1iB1 ARG 84 HB3 0.16 -0.09 0.12 -0.04 1.80 1.95 3h1iB1 ARG 84 HG2 0.38 0.03 -0.13 -0.04 1.67 1.90 3h1iB1 ARG 84 HG3 0.09 -0.00 0.05 -0.04 1.67 1.77 3h1iB1 ARG 84 HD2 0.12 0.02 0.02 -0.04 3.22 3.34 3h1iB1 ARG 84 HD3 0.15 -0.04 0.04 -0.04 3.22 3.33 3h1iB1 ILE 85 H -0.04 0.57 -0.67 -0.55 8.25 7.57 3h1iB1 ILE 85 HA -0.76 -0.02 0.24 -0.75 4.18 2.89 3h1iB1 ILE 85 HB -0.07 0.11 0.04 -0.04 1.89 1.93 3h1iB1 ILE 85 HG12 0.26 -0.09 -0.21 -0.04 1.49 1.42 3h1iB1 ILE 85 HG13 0.10 0.00 -0.50 -0.04 1.21 0.77 3h1iB1 ILE 85 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.57 3h1iB1 ILE 85 HD13 0.08 0.06 -0.31 -0.04 0.88 0.68 3h1iB1 THR 86 H -0.15 0.42 0.05 -0.55 8.28 8.05 3h1iB1 THR 86 HA -0.17 -0.01 0.32 -0.75 4.39 3.77 3h1iB1 THR 86 HB -0.14 0.04 0.16 -0.04 4.32 4.34 3h1iB1 THR 86 HG23 -0.09 -0.01 -0.04 -0.04 1.22 1.03 3h1iB1 ARG 87 H -0.41 0.68 -0.25 -0.55 8.46 7.93 3h1iB1 ARG 87 HA -0.25 0.04 0.38 -0.75 4.34 3.74 3h1iB1 ARG 87 HB2 -0.74 -0.01 -0.15 -0.04 1.90 0.96 3h1iB1 ARG 87 HB3 -0.38 -0.01 -0.07 -0.04 1.80 1.29 3h1iB1 ARG 87 HG2 -0.83 0.01 -0.06 -0.04 1.67 0.75 3h1iB1 ARG 87 HG3 -1.24 -0.04 -0.08 -0.04 1.67 0.27 3h1iB1 ARG 87 HD2 -0.17 0.00 -0.01 -0.04 3.22 3.00 3h1iB1 ARG 87 HD3 -0.21 0.02 -0.05 -0.04 3.22 2.94 3h1iB1 GLY 88 H -0.39 0.68 -0.27 -0.55 8.43 7.91 3h1iB1 GLY 88 HA2 -0.13 -0.02 0.47 -0.51 4.01 3.83 3h1iB1 GLY 88 HA3 -0.38 0.07 0.35 -0.51 4.01 3.54 3h1iB1 ILE 89 H -0.41 0.68 0.03 -0.55 8.25 8.00 3h1iB1 ILE 89 HA -0.09 -0.01 0.37 -0.75 4.18 3.70 3h1iB1 ILE 89 HB -0.16 0.11 -0.06 -0.04 1.89 1.73 3h1iB1 ILE 89 HG12 -0.06 -0.07 -0.06 -0.04 1.49 1.26 3h1iB1 ILE 89 HG13 -0.50 0.13 -0.00 -0.04 1.21 0.80 3h1iB1 ILE 89 HG23 -0.04 -0.02 -0.29 -0.04 0.93 0.54 3h1iB1 ILE 89 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 3h1iB1 GLU 90 H -0.17 0.53 -0.27 -0.55 8.60 8.15 3h1iB1 GLU 90 HA -0.08 0.07 0.45 -0.75 4.29 3.97 3h1iB1 GLU 90 HB2 -0.13 0.07 0.11 -0.04 2.09 2.11 3h1iB1 GLU 90 HB3 -0.08 -0.06 0.03 -0.04 1.99 1.84 3h1iB1 GLU 90 HG2 -0.09 -0.08 -0.01 -0.04 2.34 2.13 3h1iB1 GLU 90 HG3 -0.12 0.24 0.05 -0.04 2.34 2.47 3h1iB1 ALA 91 H -0.12 0.39 -0.39 -0.55 8.40 7.74 3h1iB1 ALA 91 HA -0.07 0.01 0.37 -0.75 4.34 3.89 3h1iB1 ALA 91 HB3 -0.08 0.06 0.17 -0.04 1.41 1.52 3h1iB1 VAL 92 H -0.10 0.19 -0.76 -0.55 8.24 7.03 3h1iB1 VAL 92 HA -0.19 0.19 0.86 -0.75 4.13 4.24 3h1iB1 VAL 92 HB -0.51 -0.08 0.15 -0.04 2.12 1.63 3h1iB1 VAL 92 HG13 -0.23 0.03 -0.19 -0.04 0.97 0.54 3h1iB1 VAL 92 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.76 3h1iB1 GLY 93 H -0.06 0.48 0.01 -0.55 8.43 8.31 3h1iB1 GLY 93 HA2 -0.03 0.05 0.40 -0.51 4.01 3.92 3h1iB1 GLY 93 HA3 -0.02 -0.01 0.47 -0.51 4.01 3.94 3h1iB1 GLY 94 H -0.05 0.41 0.01 -0.55 8.43 8.25 3h1iB1 GLY 94 HA2 0.00 0.15 0.60 -0.51 4.01 4.25 3h1iB1 GLY 94 HA3 -0.02 -0.09 0.31 -0.51 4.01 3.70 3h1iB1 SER 95 H 0.00 0.20 0.17 -0.55 8.46 8.28 3h1iB1 SER 95 HA -0.03 0.07 0.47 -0.75 4.49 4.25 3h1iB1 SER 95 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 3h1iB1 SER 95 HB3 0.00 0.12 -0.28 -0.04 3.93 3.73 3h1iB1 LEU 96 H -0.03 0.28 0.10 -0.55 8.37 8.17 3h1iB1 LEU 96 HA 0.01 0.20 0.84 -0.75 4.35 4.65 3h1iB1 LEU 96 HB2 -0.00 -0.05 -0.18 -0.04 1.64 1.37 3h1iB1 LEU 96 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 3h1iB1 LEU 96 HG -0.02 0.06 -0.42 -0.04 1.64 1.23 3h1iB1 LEU 96 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 3h1iB1 LEU 96 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.67 3h1iB1 SER 97 H -0.02 0.51 0.19 -0.55 8.46 8.60 3h1iB1 SER 97 HA -0.20 0.18 0.91 -0.75 4.49 4.63 3h1iB1 SER 97 HB2 -0.07 0.05 -0.02 -0.04 3.95 3.87 3h1iB1 SER 97 HB3 -0.54 -0.02 0.05 -0.04 3.93 3.38 3h1iB1 VAL 98 H -0.45 0.26 0.14 -0.55 8.24 7.64 3h1iB1 VAL 98 HA -0.31 0.22 0.83 -0.75 4.13 4.12 3h1iB1 VAL 98 HB -0.33 0.03 0.10 -0.04 2.12 1.89 3h1iB1 VAL 98 HG13 -0.51 -0.02 -0.19 -0.04 0.97 0.21 3h1iB1 VAL 98 HG23 -0.57 -0.00 -0.21 -0.04 0.95 0.12 3h1iB1 TYR 99 H 0.03 0.41 0.19 -0.55 8.29 8.36 3h1iB1 TYR 99 HA -0.06 0.18 0.92 -0.75 4.56 4.85 3h1iB1 TYR 99 HB2 -0.07 0.01 0.03 -0.04 3.06 3.00 3h1iB1 TYR 99 HB3 -0.03 0.00 0.04 -0.04 2.98 2.94 3h1iB1 TYR 99 HD2 -0.07 0.09 -0.03 -0.04 7.15 7.11 3h1iB1 TYR 99 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.73 3h1iB1 SER 100 H 0.06 0.24 0.17 -0.55 8.46 8.39 3h1iB1 SER 100 HA 0.06 0.34 0.86 -0.75 4.49 5.00 3h1iB1 SER 100 HB2 0.07 0.07 -0.11 -0.04 3.95 3.93 3h1iB1 SER 100 HB3 0.04 -0.07 -0.22 -0.04 3.93 3.64 3h1iB1 THR 101 H 0.06 0.67 0.38 -0.55 8.28 8.85 3h1iB1 THR 101 HA 0.01 0.20 0.83 -0.75 4.39 4.67 3h1iB1 THR 101 HB 0.10 -0.13 0.10 -0.04 4.32 4.35 3h1iB1 THR 101 HG23 0.10 0.03 -0.01 -0.04 1.22 1.30 3h1iB1 ARG 102 H -0.04 0.21 0.12 -0.55 8.46 8.20 3h1iB1 ARG 102 HA -0.04 0.02 0.32 -0.75 4.34 3.89 3h1iB1 ARG 102 HB2 -0.33 -0.05 0.05 -0.04 1.90 1.53 3h1iB1 ARG 102 HB3 -0.20 0.05 -0.06 -0.04 1.80 1.55 3h1iB1 ARG 102 HG2 -0.12 0.35 -0.01 -0.04 1.67 1.85 3h1iB1 ARG 102 HG3 -0.12 -0.08 0.01 -0.04 1.67 1.44 3h1iB1 ARG 102 HD2 -0.07 -0.10 0.04 -0.04 3.22 3.05 3h1iB1 ARG 102 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 3h1iB1 GLU 103 H 0.02 -0.05 -0.68 -0.55 8.60 7.35 3h1iB1 GLU 103 HA 0.24 0.11 0.72 -0.75 4.29 4.61 3h1iB1 GLU 103 HB2 0.13 0.06 0.09 -0.04 2.09 2.33 3h1iB1 GLU 103 HB3 -0.05 -0.10 -0.20 -0.04 1.99 1.60 3h1iB1 GLU 103 HG2 0.10 -0.01 -0.14 -0.04 2.34 2.25 3h1iB1 GLU 103 HG3 0.12 0.12 -0.01 -0.04 2.34 2.53 3h1iB1 LYS 104 H 0.09 0.23 0.06 -0.55 8.42 8.25 3h1iB1 LYS 104 HA 0.08 0.36 0.82 -0.75 4.32 4.82 3h1iB1 LYS 104 HB2 0.11 0.15 -0.04 -0.04 1.87 2.05 3h1iB1 LYS 104 HB3 0.11 -0.24 -0.00 -0.04 1.79 1.62 3h1iB1 LYS 104 HG2 0.10 -0.08 -0.41 -0.04 1.46 1.03 3h1iB1 LYS 104 HG3 0.14 0.19 -0.02 -0.04 1.46 1.73 3h1iB1 LYS 104 HD2 0.15 0.04 -0.06 -0.04 1.69 1.79 3h1iB1 LYS 104 HD3 0.13 -0.10 -0.07 -0.04 1.68 1.60 3h1iB1 LYS 104 HE2 0.45 0.04 -0.12 -0.04 2.99 3.31 3h1iB1 LYS 104 HE3 0.28 -0.01 -0.07 -0.04 2.99 3.15 3h1iB1 MET 105 H 0.05 0.36 0.26 -0.55 8.47 8.58 3h1iB1 MET 105 HA 0.08 0.15 0.98 -0.75 4.52 4.98 3h1iB1 MET 105 HB2 0.09 -0.04 0.05 -0.04 2.15 2.21 3h1iB1 MET 105 HB3 0.28 0.03 -0.05 -0.04 2.03 2.24 3h1iB1 MET 105 HG2 0.15 0.01 -0.25 -0.04 2.63 2.50 3h1iB1 MET 105 HG3 0.20 -0.08 -0.44 -0.04 2.56 2.20 3h1iB1 MET 105 HE3 0.12 0.00 -0.24 -0.04 2.10 1.94 3h1iB1 THR 106 H 0.02 0.53 0.27 -0.55 8.28 8.56 3h1iB1 THR 106 HA -0.12 0.28 1.09 -0.75 4.39 4.88 3h1iB1 THR 106 HB -0.06 -0.12 0.21 -0.04 4.32 4.31 3h1iB1 THR 106 HG23 -1.02 -0.01 -0.17 -0.04 1.22 -0.02 3h1iB1 TYR 107 H 0.32 0.42 0.13 -0.55 8.29 8.61 3h1iB1 TYR 107 HA -0.01 0.17 0.75 -0.75 4.56 4.72 3h1iB1 TYR 107 HB2 -0.00 0.01 0.26 -0.04 3.06 3.29 3h1iB1 TYR 107 HB3 0.02 -0.01 0.04 -0.04 2.98 3.00 3h1iB1 TYR 107 HD2 0.03 -0.04 -0.07 -0.04 7.15 7.03 3h1iB1 TYR 107 HE2 0.21 0.00 -0.11 -0.04 6.85 6.91 3h1iB1 CYS 108 H 0.04 0.46 0.33 -0.55 8.50 8.78 3h1iB1 CYS 108 HA 0.04 0.03 1.14 -0.75 4.58 5.04 3h1iB1 CYS 108 HB2 0.02 0.35 0.08 -0.04 2.97 3.37 3h1iB1 CYS 108 HB3 -0.10 -0.16 -0.12 -0.04 2.97 2.55 3h1iB1 VAL 109 H 0.05 0.05 0.05 -0.55 8.24 7.85 3h1iB1 VAL 109 HA 0.04 0.20 0.72 -0.75 4.13 4.34 3h1iB1 VAL 109 HB 0.05 -0.14 0.20 -0.04 2.12 2.18 3h1iB1 VAL 109 HG13 0.07 0.08 0.05 -0.04 0.97 1.13 3h1iB1 VAL 109 HG23 0.04 -0.03 -0.13 -0.04 0.95 0.79 3h1iB1 GLU 110 H 0.03 0.08 0.08 -0.55 8.60 8.25 3h1iB1 GLU 110 HA 0.03 -0.03 0.44 -0.75 4.29 3.97 3h1iB1 GLU 110 HB2 0.04 0.26 0.09 -0.04 2.09 2.44 3h1iB1 GLU 110 HB3 0.03 -0.05 -0.13 -0.04 1.99 1.81 3h1iB1 GLU 110 HG2 0.03 0.00 -0.19 -0.04 2.34 2.14 3h1iB1 GLU 110 HG3 0.03 0.09 0.00 -0.04 2.34 2.42 3h1iB1 CYS 111 H 0.03 0.06 0.00 -0.55 8.50 8.05 3h1iB1 CYS 111 HA 0.04 0.40 1.00 -0.75 4.58 5.26 3h1iB1 CYS 111 HB2 0.07 0.03 0.12 -0.04 2.97 3.15 3h1iB1 CYS 111 HB3 0.05 -0.08 -0.12 -0.04 2.97 2.78 3h1iB1 LEU 112 H 0.11 0.22 0.14 -0.55 8.37 8.29 3h1iB1 LEU 112 HA 0.05 0.21 0.79 -0.75 4.35 4.64 3h1iB1 LEU 112 HB2 0.26 -0.03 0.10 -0.04 1.64 1.93 3h1iB1 LEU 112 HB3 0.07 -0.04 0.10 -0.04 1.64 1.74 3h1iB1 LEU 112 HG 0.07 0.12 0.06 -0.04 1.64 1.86 3h1iB1 LEU 112 HD13 0.10 0.00 0.02 -0.04 0.93 1.02 3h1iB1 LEU 112 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 3h1iB1 ARG 113 H 0.01 0.69 0.38 -0.55 8.46 8.98 3h1iB1 ARG 113 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 3h1iB1 ARG 113 HB2 -0.02 -0.05 0.22 -0.04 1.90 2.01 3h1iB1 ARG 113 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 3h1iB1 ARG 113 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 3h1iB1 ARG 113 HG3 0.01 0.55 0.14 -0.04 1.67 2.33 3h1iB1 ARG 113 HD2 0.03 0.18 -0.14 -0.04 3.22 3.25 3h1iB1 ARG 113 HD3 0.02 -0.05 0.04 -0.04 3.22 3.19 3h1iB1 ASP 114 H -0.14 0.15 -0.10 -0.55 8.40 7.77 3h1iB1 ASP 114 HA -0.15 0.06 0.42 -0.75 4.63 4.21 3h1iB1 ASP 114 HB2 -0.59 0.05 0.08 -0.04 2.71 2.22 3h1iB1 ASP 114 HB3 -0.24 0.02 0.21 -0.04 2.70 2.64 3h1iB1 HIS 115 H -0.05 0.44 -0.54 -0.55 8.41 7.71 3h1iB1 HIS 115 HA 0.01 0.15 0.87 -0.75 4.63 4.91 3h1iB1 HIS 115 HB2 0.01 0.08 0.03 -0.04 3.26 3.34 3h1iB1 HIS 115 HB3 0.02 -0.09 0.17 -0.04 3.20 3.26 3h1iB1 HIS 115 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 3h1iB1 HIS 115 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 3h1iB1 VAL 116 H 0.01 0.47 0.18 -0.55 8.24 8.34 3h1iB1 VAL 116 HA 0.03 0.02 0.30 -0.75 4.13 3.73 3h1iB1 VAL 116 HB -0.02 -0.01 0.09 -0.04 2.12 2.13 3h1iB1 VAL 116 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3h1iB1 VAL 116 HG23 -0.01 0.12 0.11 -0.04 0.95 1.13 3h1iB1 ASP 117 H -0.00 0.12 -0.26 -0.55 8.40 7.70 3h1iB1 ASP 117 HA -0.07 0.05 0.29 -0.75 4.63 4.15 3h1iB1 ASP 117 HB2 0.01 0.02 -0.03 -0.04 2.71 2.67 3h1iB1 ASP 117 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.68 3h1iB1 THR 118 H 0.05 0.16 -0.33 -0.55 8.28 7.61 3h1iB1 THR 118 HA -0.01 0.07 0.50 -0.75 4.39 4.21 3h1iB1 THR 118 HB 0.10 0.05 0.17 -0.04 4.32 4.60 3h1iB1 THR 118 HG23 0.14 0.01 -0.07 -0.04 1.22 1.25 3h1iB1 VAL 119 H 0.09 0.48 0.07 -0.55 8.24 8.33 3h1iB1 VAL 119 HA 0.22 0.01 0.21 -0.75 4.13 3.81 3h1iB1 VAL 119 HB 0.07 -0.05 0.07 -0.04 2.12 2.17 3h1iB1 VAL 119 HG13 0.06 0.02 0.01 -0.04 0.97 1.02 3h1iB1 VAL 119 HG23 0.05 0.03 -0.12 -0.04 0.95 0.86 3h1iB1 MET 120 H -0.01 0.26 -1.09 -0.55 8.47 7.08 3h1iB1 MET 120 HA -0.02 -0.00 0.45 -0.75 4.52 4.20 3h1iB1 MET 120 HB2 -0.08 0.19 0.02 -0.04 2.15 2.23 3h1iB1 MET 120 HB3 -0.17 0.12 0.08 -0.04 2.03 2.02 3h1iB1 MET 120 HG2 -0.20 -0.04 -0.10 -0.04 2.63 2.25 3h1iB1 MET 120 HG3 -0.19 -0.02 -0.22 -0.04 2.56 2.10 3h1iB1 MET 120 HE3 -0.04 -0.02 -0.09 -0.04 2.10 1.92 3h1iB1 GLU 121 H -0.15 0.44 0.09 -0.55 8.60 8.42 3h1iB1 GLU 121 HA -0.17 0.02 0.34 -0.75 4.29 3.73 3h1iB1 GLU 121 HB2 -0.21 0.03 0.16 -0.04 2.09 2.03 3h1iB1 GLU 121 HB3 -0.48 0.16 0.17 -0.04 1.99 1.79 3h1iB1 GLU 121 HG2 -0.82 -0.04 -0.30 -0.04 2.34 1.14 3h1iB1 GLU 121 HG3 -0.22 -0.05 -0.10 -0.04 2.34 1.93 3h1iB1 TYR 122 H -0.23 0.23 -0.40 -0.55 8.29 7.34 3h1iB1 TYR 122 HA 0.02 0.01 0.36 -0.75 4.56 4.19 3h1iB1 TYR 122 HB2 0.01 0.08 -0.04 -0.04 3.06 3.06 3h1iB1 TYR 122 HB3 0.01 0.02 -0.10 -0.04 2.98 2.87 3h1iB1 TYR 122 HD2 0.00 0.00 -0.16 -0.04 7.15 6.95 3h1iB1 TYR 122 HE2 -0.01 -0.05 -0.24 -0.04 6.85 6.51 3h1iB1 LEU 123 H 0.11 0.33 -0.14 -0.55 8.37 8.12 3h1iB1 LEU 123 HA 0.12 0.01 0.27 -0.75 4.35 3.99 3h1iB1 LEU 123 HB2 0.07 -0.04 0.10 -0.04 1.64 1.73 3h1iB1 LEU 123 HB3 0.03 0.11 0.17 -0.04 1.64 1.91 3h1iB1 LEU 123 HG 0.03 0.03 -0.29 -0.04 1.64 1.37 3h1iB1 LEU 123 HD13 0.11 0.02 -0.03 -0.04 0.93 0.99 3h1iB1 LEU 123 HD23 0.04 -0.07 -0.09 -0.04 0.89 0.73 3h1iB1 LEU 124 H -0.01 0.63 -0.34 -0.55 8.37 8.10 3h1iB1 LEU 124 HA 0.01 0.04 0.38 -0.75 4.35 4.03 3h1iB1 LEU 124 HB2 -0.03 -0.04 -0.05 -0.04 1.64 1.47 3h1iB1 LEU 124 HB3 -0.05 0.09 0.05 -0.04 1.64 1.70 3h1iB1 LEU 124 HG 0.05 -0.02 -0.13 -0.04 1.64 1.50 3h1iB1 LEU 124 HD13 0.07 -0.00 -0.18 -0.04 0.93 0.78 3h1iB1 LEU 124 HD23 0.19 -0.02 -0.04 -0.04 0.89 0.99 3h1iB1 ASN 125 H 0.01 0.71 0.08 -0.55 8.53 8.78 3h1iB1 ASN 125 HA 0.02 -0.04 0.31 -0.75 4.76 4.29 3h1iB1 ASN 125 HB2 0.02 0.17 0.13 -0.04 2.88 3.16 3h1iB1 ASN 125 HB3 0.05 -0.09 -0.04 -0.04 2.79 2.66 3h1iB1 ASN 125 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.92 3h1iB1 ASN 125 HD22 -0.06 0.23 -0.05 -0.04 7.74 7.81 3h1iB1 VAL 126 H 0.07 0.62 -0.44 -0.55 8.24 7.94 3h1iB1 VAL 126 HA 0.08 0.09 0.50 -0.75 4.13 4.05 3h1iB1 VAL 126 HB 0.15 0.02 0.01 -0.04 2.12 2.26 3h1iB1 VAL 126 HG13 0.24 0.02 -0.11 -0.04 0.97 1.08 3h1iB1 VAL 126 HG23 0.13 0.04 -0.12 -0.04 0.95 0.96 3h1iB1 THR 127 H 0.01 0.46 -0.05 -0.55 8.28 8.15 3h1iB1 THR 127 HA -0.15 0.11 0.66 -0.75 4.39 4.26 3h1iB1 THR 127 HB -0.13 -0.06 0.09 -0.04 4.32 4.17 3h1iB1 THR 127 HG23 -0.44 -0.02 0.05 -0.04 1.22 0.77 3h1iB1 THR 128 H -0.00 0.25 -0.11 -0.55 8.28 7.87 3h1iB1 THR 128 HA 0.01 0.25 1.03 -0.75 4.39 4.93 3h1iB1 THR 128 HB 0.02 -0.11 0.15 -0.04 4.32 4.33 3h1iB1 THR 128 HG23 0.02 0.05 -0.15 -0.04 1.22 1.10 3h1iB1 ALA 129 H -0.03 0.27 -0.11 -0.55 8.40 7.98 3h1iB1 ALA 129 HA -0.06 0.21 0.83 -0.75 4.34 4.56 3h1iB1 ALA 129 HB3 -0.01 -0.04 0.14 -0.04 1.41 1.46 3h1iB1 PRO 130 HA -0.13 0.16 0.66 -0.51 4.44 4.62 3h1iB1 PRO 130 HB2 -1.28 -0.12 0.02 -0.04 2.28 0.86 3h1iB1 PRO 130 HB3 -0.10 0.26 0.14 -0.04 2.02 2.28 3h1iB1 PRO 130 HG2 -0.80 -0.05 0.01 -0.04 2.03 1.15 3h1iB1 PRO 130 HG3 -0.46 0.08 -0.03 -0.04 2.03 1.57 3h1iB1 PRO 130 HD2 -0.19 0.12 -0.31 -0.04 3.68 3.26 3h1iB1 PRO 130 HD3 -0.14 0.14 -0.23 -0.04 3.65 3.38 3h1iB1 GLU 131 H -0.11 0.52 0.34 -0.55 8.60 8.80 3h1iB1 GLU 131 HA -0.11 0.22 0.80 -0.75 4.29 4.45 3h1iB1 GLU 131 HB2 -0.05 0.02 -0.09 -0.04 2.09 1.93 3h1iB1 GLU 131 HB3 -0.06 -0.09 -0.01 -0.04 1.99 1.80 3h1iB1 GLU 131 HG2 -0.03 0.06 -0.14 -0.04 2.34 2.19 3h1iB1 GLU 131 HG3 -0.03 -0.02 -0.42 -0.04 2.34 1.83 3h1iB1 PHE 132 H 0.07 0.17 -0.00 -0.55 8.34 8.03 3h1iB1 PHE 132 HA -0.22 0.02 0.27 -0.75 4.62 3.93 3h1iB1 PHE 132 HB2 -0.45 0.11 -0.12 -0.04 3.15 2.65 3h1iB1 PHE 132 HB3 -0.25 -0.07 0.12 -0.04 3.06 2.82 3h1iB1 PHE 132 HD2 -0.30 -0.06 0.01 -0.04 7.28 6.90 3h1iB1 PHE 132 HE2 -0.16 0.09 -0.19 -0.04 7.38 7.08 3h1iB1 PHE 132 HZ -0.16 0.09 -0.08 -0.04 7.32 7.12 3h1iB1 ARG 133 H -0.21 0.01 -0.25 -0.55 8.46 7.46 3h1iB1 ARG 133 HA -0.48 0.21 0.43 -0.75 4.34 3.75 3h1iB1 ARG 133 HB2 -0.85 -0.13 0.15 -0.04 1.90 1.04 3h1iB1 ARG 133 HB3 -2.17 -0.04 0.07 -0.04 1.80 -0.38 3h1iB1 ARG 133 HG2 -0.28 0.12 0.01 -0.04 1.67 1.48 3h1iB1 ARG 133 HG3 -0.22 -0.01 -0.05 -0.04 1.67 1.35 3h1iB1 ARG 133 HD2 -0.07 -0.09 0.05 -0.04 3.22 3.07 3h1iB1 ARG 133 HD3 0.08 -0.01 0.04 -0.04 3.22 3.28 3h1iB1 PRO 134 HA -0.08 0.07 0.42 -0.51 4.44 4.33 3h1iB1 PRO 134 HB2 0.31 -0.02 0.07 -0.04 2.28 2.60 3h1iB1 PRO 134 HB3 0.10 0.04 0.12 -0.04 2.02 2.24 3h1iB1 PRO 134 HG2 0.11 0.05 0.12 -0.04 2.03 2.27 3h1iB1 PRO 134 HG3 0.00 0.07 0.18 -0.04 2.03 2.24 3h1iB1 PRO 134 HD2 -0.56 0.04 0.20 -0.04 3.68 3.32 3h1iB1 PRO 134 HD3 -0.22 0.30 0.30 -0.04 3.65 4.00 3h1iB1 TRP 135 H -0.43 0.05 -0.30 -0.55 7.97 6.74 3h1iB1 TRP 135 HA -0.01 0.18 0.71 -0.75 4.62 4.75 3h1iB1 TRP 135 HB2 -0.00 0.06 0.00 -0.04 3.23 3.24 3h1iB1 TRP 135 HB3 0.00 0.05 0.05 -0.04 3.23 3.29 3h1iB1 TRP 135 HD1 0.00 0.07 -0.02 -0.04 7.22 7.23 3h1iB1 TRP 135 HE1 0.01 0.03 0.03 -0.04 10.20 10.23 3h1iB1 TRP 135 HE3 0.01 -0.00 0.00 -0.04 7.59 7.56 3h1iB1 TRP 135 HZ2 0.02 0.02 0.03 -0.04 7.44 7.46 3h1iB1 TRP 135 HZ3 0.02 0.05 0.03 -0.04 7.13 7.19 3h1iB1 TRP 135 HH2 0.02 0.05 0.02 -0.04 7.19 7.24 3h1iB1 GLU 136 H -1.10 0.08 0.03 -0.55 8.60 7.06 3h1iB1 GLU 136 HA 0.04 0.04 0.31 -0.75 4.29 3.92 3h1iB1 GLU 136 HB2 -0.38 0.09 0.12 -0.04 2.09 1.88 3h1iB1 GLU 136 HB3 -0.12 0.05 0.01 -0.04 1.99 1.89 3h1iB1 GLU 136 HG2 0.07 0.04 0.08 -0.04 2.34 2.49 3h1iB1 GLU 136 HG3 -0.37 -0.05 0.12 -0.04 2.34 2.00 3h1iB1 VAL 137 H -0.24 0.46 -0.57 -0.55 8.24 7.34 3h1iB1 VAL 137 HA -0.16 0.03 0.30 -0.75 4.13 3.55 3h1iB1 VAL 137 HB -0.13 0.08 -0.12 -0.04 2.12 1.91 3h1iB1 VAL 137 HG13 -0.15 -0.01 -0.29 -0.04 0.97 0.48 3h1iB1 VAL 137 HG23 -0.22 0.04 -0.25 -0.04 0.95 0.49 3h1iB1 THR 138 H -0.03 0.31 -0.05 -0.55 8.28 7.97 3h1iB1 THR 138 HA -0.03 0.02 0.50 -0.75 4.39 4.13 3h1iB1 THR 138 HB 0.03 -0.04 0.09 -0.04 4.32 4.35 3h1iB1 THR 138 HG23 0.00 0.00 0.11 -0.04 1.22 1.29 3h1iB1 ASP 139 H 0.02 0.58 -0.32 -0.55 8.40 8.14 3h1iB1 ASP 139 HA 0.02 0.05 0.46 -0.75 4.63 4.40 3h1iB1 ASP 139 HB2 0.05 0.09 0.01 -0.04 2.71 2.82 3h1iB1 ASP 139 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 3h1iB1 LEU 140 H -0.04 0.31 -0.35 -0.55 8.37 7.74 3h1iB1 LEU 140 HA -0.05 0.08 0.63 -0.75 4.35 4.25 3h1iB1 LEU 140 HB2 -0.06 -0.05 0.03 -0.04 1.64 1.52 3h1iB1 LEU 140 HB3 -0.09 0.18 0.22 -0.04 1.64 1.91 3h1iB1 LEU 140 HG -0.12 -0.02 -0.40 -0.04 1.64 1.06 3h1iB1 LEU 140 HD13 -0.08 -0.04 -0.04 -0.04 0.93 0.73 3h1iB1 LEU 140 HD23 -0.13 -0.01 -0.17 -0.04 0.89 0.53 3h1iB1 GLN 141 H -0.07 0.46 0.02 -0.55 8.47 8.33 3h1iB1 GLN 141 HA -0.12 -0.05 0.34 -0.75 4.36 3.77 3h1iB1 GLN 141 HB2 -0.07 0.16 0.10 -0.04 2.15 2.30 3h1iB1 GLN 141 HB3 -0.09 -0.16 0.05 -0.04 2.02 1.78 3h1iB1 GLN 141 HG2 -0.13 -0.08 0.02 -0.04 2.40 2.18 3h1iB1 GLN 141 HG3 -0.09 0.24 0.02 -0.04 2.39 2.52 3h1iB1 GLN 141 HE21 -0.05 0.35 -0.02 -0.04 6.97 7.21 3h1iB1 GLN 141 HE22 -0.06 -0.08 -0.08 -0.04 7.69 7.44 3h1iB1 PRO 142 HA -0.06 0.00 0.35 -0.51 4.44 4.21 3h1iB1 PRO 142 HB2 -0.04 0.08 -0.05 -0.04 2.28 2.23 3h1iB1 PRO 142 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 3h1iB1 PRO 142 HG2 -0.02 0.08 -0.01 -0.04 2.03 2.04 3h1iB1 PRO 142 HG3 -0.04 -0.00 -0.02 -0.04 2.03 1.93 3h1iB1 PRO 142 HD2 -0.04 0.29 -0.59 -0.04 3.68 3.30 3h1iB1 PRO 142 HD3 -0.05 0.14 -0.08 -0.04 3.65 3.62 3h1iB1 GLN 143 H -0.08 0.70 -0.57 -0.55 8.47 7.97 3h1iB1 GLN 143 HA -0.06 0.06 0.53 -0.75 4.36 4.13 3h1iB1 GLN 143 HB2 -0.06 0.09 0.11 -0.04 2.15 2.25 3h1iB1 GLN 143 HB3 -0.09 0.06 0.06 -0.04 2.02 2.02 3h1iB1 GLN 143 HG2 -0.06 0.06 -0.01 -0.04 2.40 2.35 3h1iB1 GLN 143 HG3 -0.06 -0.17 -0.02 -0.04 2.39 2.09 3h1iB1 GLN 143 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.88 3h1iB1 GLN 143 HE22 -0.04 0.05 0.01 -0.04 7.69 7.67 3h1iB1 LEU 144 H -0.14 0.62 0.03 -0.55 8.37 8.33 3h1iB1 LEU 144 HA -0.23 -0.00 0.33 -0.75 4.35 3.70 3h1iB1 LEU 144 HB2 -0.18 0.16 0.11 -0.04 1.64 1.70 3h1iB1 LEU 144 HB3 -0.28 0.01 -0.09 -0.04 1.64 1.24 3h1iB1 LEU 144 HG -0.25 0.04 0.08 -0.04 1.64 1.47 3h1iB1 LEU 144 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.61 3h1iB1 LEU 144 HD23 -0.80 -0.03 -0.11 -0.04 0.89 -0.09 3h1iB1 LYS 145 H -0.10 0.22 -0.52 -0.55 8.42 7.47 3h1iB1 LYS 145 HA -0.10 0.05 0.32 -0.75 4.32 3.83 3h1iB1 LYS 145 HB2 -0.07 -0.03 0.04 -0.04 1.87 1.77 3h1iB1 LYS 145 HB3 -0.06 0.15 -0.02 -0.04 1.79 1.81 3h1iB1 LYS 145 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.36 3h1iB1 LYS 145 HG3 -0.07 -0.03 0.05 -0.04 1.46 1.38 3h1iB1 LYS 145 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.55 3h1iB1 LYS 145 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.58 3h1iB1 LYS 145 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 3h1iB1 LYS 145 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3h1iB1 VAL 146 H -0.08 0.35 -0.53 -0.55 8.24 7.44 3h1iB1 VAL 146 HA -0.06 0.11 0.72 -0.75 4.13 4.14 3h1iB1 VAL 146 HB -0.05 0.08 0.21 -0.04 2.12 2.32 3h1iB1 VAL 146 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.73 3h1iB1 VAL 146 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.83 3h1iB1 ASP 147 H -0.06 0.76 0.19 -0.55 8.40 8.73 3h1iB1 ASP 147 HA -0.06 0.00 0.33 -0.75 4.63 4.15 3h1iB1 ASP 147 HB2 -0.03 0.01 0.06 -0.04 2.71 2.71 3h1iB1 ASP 147 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 3h1iB1 LYS 148 H -0.09 0.40 -0.51 -0.55 8.42 7.67 3h1iB1 LYS 148 HA -0.40 -0.01 0.38 -0.75 4.32 3.54 3h1iB1 LYS 148 HB2 -0.03 0.13 0.04 -0.04 1.87 1.97 3h1iB1 LYS 148 HB3 -0.13 0.01 0.01 -0.04 1.79 1.64 3h1iB1 LYS 148 HG2 -0.32 -0.06 -0.20 -0.04 1.46 0.84 3h1iB1 LYS 148 HG3 -0.03 -0.07 -0.07 -0.04 1.46 1.25 3h1iB1 LYS 148 HD2 -0.09 0.12 -0.13 -0.04 1.69 1.55 3h1iB1 LYS 148 HD3 -0.27 -0.04 -0.09 -0.04 1.68 1.24 3h1iB1 LYS 148 HE2 -0.65 -0.08 -0.08 -0.04 2.99 2.14 3h1iB1 LYS 148 HE3 0.02 0.17 -0.11 -0.04 2.99 3.03 3h1iB1 ALA 149 H -0.10 0.27 -0.22 -0.55 8.40 7.81 3h1iB1 ALA 149 HA -0.04 -0.04 0.22 -0.75 4.34 3.72 3h1iB1 ALA 149 HB3 -0.05 0.02 0.14 -0.04 1.41 1.48 3h1iB1 VAL 150 H -0.05 0.46 -0.48 -0.55 8.24 7.62 3h1iB1 VAL 150 HA -0.00 0.06 0.49 -0.75 4.13 3.92 3h1iB1 VAL 150 HB -0.02 -0.05 -0.01 -0.04 2.12 2.01 3h1iB1 VAL 150 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.87 3h1iB1 VAL 150 HG23 -0.05 0.07 0.10 -0.04 0.95 1.03 3h1iB1 ALA 151 H -0.08 0.39 0.08 -0.55 8.40 8.25 3h1iB1 ALA 151 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 3h1iB1 ALA 151 HB3 -0.10 0.02 0.14 -0.04 1.41 1.43 3h1iB1 PHE 152 H 0.18 0.70 -0.31 -0.55 8.34 8.37 3h1iB1 PHE 152 HA 0.00 -0.04 0.21 -0.75 4.62 4.03 3h1iB1 PHE 152 HB2 -0.06 0.15 -0.16 -0.04 3.15 3.04 3h1iB1 PHE 152 HB3 -0.02 -0.00 -0.05 -0.04 3.06 2.95 3h1iB1 PHE 152 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.20 3h1iB1 PHE 152 HE2 0.12 -0.03 -0.04 -0.04 7.38 7.39 3h1iB1 PHE 152 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 3h1iB1 GLN 153 H 0.05 0.63 -0.84 -0.55 8.47 7.76 3h1iB1 GLN 153 HA 0.06 0.04 0.55 -0.75 4.36 4.25 3h1iB1 GLN 153 HB2 0.02 0.20 0.14 -0.04 2.15 2.47 3h1iB1 GLN 153 HB3 0.02 -0.14 0.05 -0.04 2.02 1.91 3h1iB1 GLN 153 HG2 0.03 -0.10 0.07 -0.04 2.40 2.37 3h1iB1 GLN 153 HG3 0.03 0.29 0.16 -0.04 2.39 2.83 3h1iB1 GLN 153 HE21 0.00 -0.06 0.00 -0.04 6.97 6.87 3h1iB1 GLN 153 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 3h1iB1 SER 154 H -0.03 0.57 -0.04 -0.55 8.46 8.42 3h1iB1 SER 154 HA -0.03 0.14 0.70 -0.75 4.49 4.54 3h1iB1 SER 154 HB2 -0.06 -0.08 0.19 -0.04 3.95 3.96 3h1iB1 SER 154 HB3 -0.04 -0.04 0.08 -0.04 3.93 3.88 3h1iB1 PRO 155 HA -0.22 0.08 0.35 -0.51 4.44 4.15 3h1iB1 PRO 155 HB2 -0.92 0.00 -0.00 -0.04 2.28 1.32 3h1iB1 PRO 155 HB3 -0.44 0.04 0.10 -0.04 2.02 1.68 3h1iB1 PRO 155 HG2 -0.23 0.02 0.10 -0.04 2.03 1.88 3h1iB1 PRO 155 HG3 -0.11 0.11 0.08 -0.04 2.03 2.07 3h1iB1 PRO 155 HD2 -0.11 0.01 0.19 -0.04 3.68 3.72 3h1iB1 PRO 155 HD3 -0.02 0.52 0.35 -0.04 3.65 4.46 3h1iB1 GLN 156 H -0.20 0.12 -0.57 -0.55 8.47 7.27 3h1iB1 GLN 156 HA 0.06 0.02 0.25 -0.75 4.36 3.94 3h1iB1 GLN 156 HB2 -0.02 0.01 -0.00 -0.04 2.15 2.10 3h1iB1 GLN 156 HB3 -0.07 0.00 -0.06 -0.04 2.02 1.85 3h1iB1 GLN 156 HG2 -0.07 0.01 -0.25 -0.04 2.40 2.05 3h1iB1 GLN 156 HG3 -0.18 0.00 -0.06 -0.04 2.39 2.11 3h1iB1 GLN 156 HE21 -0.03 0.02 -0.08 -0.04 6.97 6.84 3h1iB1 GLN 156 HE22 -0.04 -0.01 -0.16 -0.04 7.69 7.44 3h1iB1 VAL 157 H -0.18 0.86 -0.32 -0.55 8.24 8.06 3h1iB1 VAL 157 HA -0.13 0.07 0.54 -0.75 4.13 3.86 3h1iB1 VAL 157 HB -0.10 -0.01 0.00 -0.04 2.12 1.98 3h1iB1 VAL 157 HG13 -0.44 0.15 -0.25 -0.04 0.97 0.39 3h1iB1 VAL 157 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.76 3h1iB1 GLY 158 H -0.31 0.37 -0.13 -0.55 8.43 7.82 3h1iB1 GLY 158 HA2 -0.50 0.05 0.45 -0.51 4.01 3.50 3h1iB1 GLY 158 HA3 -0.24 0.07 0.36 -0.51 4.01 3.70 3h1iB1 VAL 159 H -0.13 0.35 -0.03 -0.55 8.24 7.87 3h1iB1 VAL 159 HA -0.08 0.01 0.21 -0.75 4.13 3.51 3h1iB1 VAL 159 HB -0.21 -0.02 -0.19 -0.04 2.12 1.66 3h1iB1 VAL 159 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.63 3h1iB1 VAL 159 HG23 -0.06 0.04 -0.20 -0.04 0.95 0.69 3h1iB1 LEU 160 H -0.09 0.22 -0.74 -0.55 8.37 7.22 3h1iB1 LEU 160 HA -0.03 0.02 0.42 -0.75 4.35 4.00 3h1iB1 LEU 160 HB2 -0.11 0.12 0.02 -0.04 1.64 1.63 3h1iB1 LEU 160 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.42 3h1iB1 LEU 160 HG -0.01 0.34 0.04 -0.04 1.64 1.97 3h1iB1 LEU 160 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 3h1iB1 LEU 160 HD23 -0.17 -0.04 -0.16 -0.04 0.89 0.48 3h1iB1 GLU 161 H -0.10 0.62 0.01 -0.55 8.60 8.58 3h1iB1 GLU 161 HA -0.08 -0.01 0.44 -0.75 4.29 3.89 3h1iB1 GLU 161 HB2 0.03 0.19 0.22 -0.04 2.09 2.49 3h1iB1 GLU 161 HB3 0.09 -0.05 -0.01 -0.04 1.99 1.98 3h1iB1 GLU 161 HG2 -0.10 0.17 0.12 -0.04 2.34 2.48 3h1iB1 GLU 161 HG3 0.19 -0.00 0.04 -0.04 2.34 2.53 3h1iB1 ASN 162 H 0.00 0.33 -0.29 -0.55 8.53 8.03 3h1iB1 ASN 162 HA 0.07 0.07 0.41 -0.75 4.76 4.56 3h1iB1 ASN 162 HB2 -0.02 0.06 0.03 -0.04 2.88 2.91 3h1iB1 ASN 162 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.74 3h1iB1 ASN 162 HD21 0.05 -0.02 -0.16 -0.04 7.03 6.86 3h1iB1 ASN 162 HD22 -0.02 -0.05 -0.21 -0.04 7.74 7.42 3h1iB1 LEU 163 H 0.01 0.56 -0.12 -0.55 8.37 8.28 3h1iB1 LEU 163 HA -0.01 0.08 0.30 -0.75 4.35 3.96 3h1iB1 LEU 163 HB2 -0.06 0.13 0.06 -0.04 1.64 1.73 3h1iB1 LEU 163 HB3 0.16 -0.02 0.09 -0.04 1.64 1.83 3h1iB1 LEU 163 HG 0.03 -0.03 -0.31 -0.04 1.64 1.29 3h1iB1 LEU 163 HD13 -0.11 0.02 -0.28 -0.04 0.93 0.53 3h1iB1 LEU 163 HD23 -0.06 -0.02 -0.22 -0.04 0.89 0.56 3h1iB1 HIS 164 H 0.35 0.57 -0.09 -0.55 8.41 8.70 3h1iB1 HIS 164 HA 0.11 -0.07 0.19 -0.75 4.63 4.11 3h1iB1 HIS 164 HB2 -0.00 0.13 0.03 -0.04 3.26 3.38 3h1iB1 HIS 164 HB3 -0.09 0.22 -0.14 -0.04 3.20 3.14 3h1iB1 HIS 164 HD2 -0.16 0.10 -0.05 -0.04 6.97 6.82 3h1iB1 HIS 164 HE1 0.31 -0.05 -0.11 -0.04 7.75 7.86 3h1iB1 ALA 165 H 0.15 0.22 -0.65 -0.55 8.40 7.58 3h1iB1 ALA 165 HA 0.18 0.07 0.53 -0.75 4.34 4.36 3h1iB1 ALA 165 HB3 0.15 0.02 0.09 -0.04 1.41 1.63 3h1iB1 ALA 166 H 0.13 0.63 -0.01 -0.55 8.40 8.60 3h1iB1 ALA 166 HA 0.09 0.02 0.54 -0.75 4.34 4.23 3h1iB1 ALA 166 HB3 -0.13 0.01 -0.01 -0.04 1.41 1.23 3h1iB1 ALA 167 H 0.16 0.44 -0.34 -0.55 8.40 8.11 3h1iB1 ALA 167 HA -0.26 -0.01 0.92 -0.75 4.34 4.24 3h1iB1 ALA 167 HB3 -0.07 -0.02 -0.09 -0.04 1.41 1.19 3h1iB1 TYR 168 H 0.37 0.40 -0.28 -0.55 8.29 8.23 3h1iB1 TYR 168 HA 0.03 0.10 0.90 -0.75 4.56 4.83 3h1iB1 TYR 168 HB2 0.03 0.21 0.06 -0.04 3.06 3.32 3h1iB1 TYR 168 HB3 0.01 -0.33 0.31 -0.04 2.98 2.93 3h1iB1 TYR 168 HD2 -0.07 -0.10 -0.28 -0.04 7.15 6.65 3h1iB1 TYR 168 HE2 -0.11 -0.06 -0.15 -0.04 6.85 6.49 3h1iB1 LYS 169 H 0.20 0.08 0.27 -0.55 8.42 8.42 3h1iB1 LYS 169 HA -0.07 0.24 0.85 -0.75 4.32 4.59 3h1iB1 LYS 169 HB2 0.04 -0.06 -0.01 -0.04 1.87 1.80 3h1iB1 LYS 169 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.71 3h1iB1 LYS 169 HG2 -0.27 0.05 -0.09 -0.04 1.46 1.12 3h1iB1 LYS 169 HG3 0.08 -0.01 -0.57 -0.04 1.46 0.92 3h1iB1 LYS 169 HD2 0.02 -0.04 -0.13 -0.04 1.69 1.50 3h1iB1 LYS 169 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.48 3h1iB1 LYS 169 HE2 -0.15 -0.02 -0.05 -0.04 2.99 2.73 3h1iB1 LYS 169 HE3 0.11 0.19 -0.06 -0.04 2.99 3.18 3h1iB1 THR 170 H 0.14 0.03 0.28 -0.55 8.28 8.18 3h1iB1 THR 170 HA 0.02 0.18 0.41 -0.75 4.39 4.25 3h1iB1 THR 170 HB 0.01 -0.06 0.20 -0.04 4.32 4.42 3h1iB1 THR 170 HG23 -0.00 0.10 0.03 -0.04 1.22 1.31 3h1iB1 ALA 171 H -0.01 0.24 0.15 -0.55 8.40 8.24 3h1iB1 ALA 171 HA -0.04 0.27 0.55 -0.75 4.34 4.36 3h1iB1 ALA 171 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.23 3h1iB1 LEU 172 H -0.11 0.13 0.33 -0.55 8.37 8.17 3h1iB1 LEU 172 HA -0.29 0.04 0.41 -0.75 4.35 3.75 3h1iB1 LEU 172 HB2 -0.94 0.06 0.09 -0.04 1.64 0.81 3h1iB1 LEU 172 HB3 -0.93 -0.00 -0.03 -0.04 1.64 0.64 3h1iB1 LEU 172 HG -0.13 -0.03 0.01 -0.04 1.64 1.45 3h1iB1 LEU 172 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 3h1iB1 LEU 172 HD23 -0.48 -0.02 -0.12 -0.04 0.89 0.22 3h1iB1 ALA 173 H -0.07 0.76 -0.22 -0.55 8.40 8.32 3h1iB1 ALA 173 HA -0.00 0.29 0.04 -0.75 4.34 3.91 3h1iB1 ALA 173 HB3 0.14 -0.08 -0.18 -0.04 1.41 1.25 3h1iB1 ASN 174 H -0.04 0.32 -0.98 -0.55 8.53 7.28 3h1iB1 ASN 174 HA 0.02 0.00 0.38 -0.75 4.76 4.41 3h1iB1 ASN 174 HB2 -0.01 0.41 0.25 -0.04 2.88 3.49 3h1iB1 ASN 174 HB3 0.01 -0.03 0.00 -0.04 2.79 2.73 3h1iB1 ASN 174 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 3h1iB1 ASN 174 HD22 0.02 0.03 0.14 -0.04 7.74 7.89 3h1iB1 PRO 175 HA -0.03 0.04 0.38 -0.51 4.44 4.33 3h1iB1 PRO 175 HB2 0.06 -0.02 -0.14 -0.04 2.28 2.15 3h1iB1 PRO 175 HB3 0.06 0.08 0.06 -0.04 2.02 2.18 3h1iB1 PRO 175 HG2 0.03 -0.10 -0.03 -0.04 2.03 1.89 3h1iB1 PRO 175 HG3 0.05 0.01 0.02 -0.04 2.03 2.06 3h1iB1 PRO 175 HD2 0.03 0.01 0.16 -0.04 3.68 3.84 3h1iB1 PRO 175 HD3 0.05 0.25 0.18 -0.04 3.65 4.09 3h1iB1 LEU 176 H -0.13 0.13 0.12 -0.55 8.37 7.95 3h1iB1 LEU 176 HA -0.14 0.12 0.48 -0.75 4.35 4.05 3h1iB1 LEU 176 HB2 -0.27 0.03 0.07 -0.04 1.64 1.43 3h1iB1 LEU 176 HB3 -0.53 0.01 0.04 -0.04 1.64 1.12 3h1iB1 LEU 176 HG -0.67 0.01 -0.10 -0.04 1.64 0.83 3h1iB1 LEU 176 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.67 3h1iB1 LEU 176 HD23 -0.26 0.02 0.01 -0.04 0.89 0.62 3h1iB1 TYR 177 H 0.03 0.10 -0.20 -0.55 8.29 7.67 3h1iB1 TYR 177 HA -0.39 0.12 0.81 -0.75 4.56 4.35 3h1iB1 TYR 177 HB2 0.15 -0.03 0.07 -0.04 3.06 3.21 3h1iB1 TYR 177 HB3 0.12 0.07 -0.04 -0.04 2.98 3.09 3h1iB1 TYR 177 HD2 -0.33 0.02 -0.05 -0.04 7.15 6.75 3h1iB1 TYR 177 HE2 -0.12 0.01 -0.07 -0.04 6.85 6.63 3h1iB1 CYS 178 H 0.62 0.09 -0.00 -0.55 8.50 8.66 3h1iB1 CYS 178 HA 0.04 -0.06 0.30 -0.75 4.58 4.11 3h1iB1 CYS 178 HB2 -0.04 -0.02 0.09 -0.04 2.97 2.96 3h1iB1 CYS 178 HB3 -0.11 -0.03 -0.01 -0.04 2.97 2.78 3h1iB1 PRO 179 HA -0.02 0.14 0.46 -0.51 4.44 4.52 3h1iB1 PRO 179 HB2 -0.01 -0.06 -0.01 -0.04 2.28 2.17 3h1iB1 PRO 179 HB3 0.02 0.09 0.08 -0.04 2.02 2.17 3h1iB1 PRO 179 HG2 -0.35 -0.08 -0.13 -0.04 2.03 1.42 3h1iB1 PRO 179 HG3 -0.10 0.08 -0.02 -0.04 2.03 1.95 3h1iB1 PRO 179 HD2 -0.10 -0.02 0.03 -0.04 3.68 3.55 3h1iB1 PRO 179 HD3 -0.02 0.15 0.05 -0.04 3.65 3.80 3h1iB1 ASP 180 H -0.03 0.12 0.11 -0.55 8.40 8.05 3h1iB1 ASP 180 HA -0.07 0.13 0.30 -0.75 4.63 4.23 3h1iB1 ASP 180 HB2 0.02 -0.13 0.19 -0.04 2.71 2.75 3h1iB1 ASP 180 HB3 -0.01 0.07 0.02 -0.04 2.70 2.73 3h1iB1 TYR 181 H 0.15 0.09 -0.00 -0.55 8.29 7.97 3h1iB1 TYR 181 HA -0.02 0.07 0.30 -0.75 4.56 4.15 3h1iB1 TYR 181 HB2 -0.01 0.04 0.06 -0.04 3.06 3.11 3h1iB1 TYR 181 HB3 -0.01 -0.04 0.09 -0.04 2.98 2.98 3h1iB1 TYR 181 HD2 -0.00 -0.01 -0.24 -0.04 7.15 6.86 3h1iB1 TYR 181 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74 3h1iB1 ARG 182 H -0.59 0.08 -0.67 -0.55 8.46 6.73 3h1iB1 ARG 182 HA -0.21 0.11 0.43 -0.75 4.34 3.92 3h1iB1 ARG 182 HB2 -0.48 0.05 -0.16 -0.04 1.90 1.28 3h1iB1 ARG 182 HB3 -0.26 -0.05 -0.08 -0.04 1.80 1.37 3h1iB1 ARG 182 HG2 -0.37 0.05 -0.12 -0.04 1.67 1.19 3h1iB1 ARG 182 HG3 -1.78 -0.04 -0.15 -0.04 1.67 -0.34 3h1iB1 ARG 182 HD2 -0.11 0.05 -0.16 -0.04 3.22 2.96 3h1iB1 ARG 182 HD3 -0.25 -0.12 -0.23 -0.04 3.22 2.58 3h1iB1 ILE 183 H -0.11 0.97 -0.19 -0.55 8.25 8.37 3h1iB1 ILE 183 HA -0.12 -0.07 0.38 -0.75 4.18 3.61 3h1iB1 ILE 183 HB -0.06 0.05 0.09 -0.04 1.89 1.92 3h1iB1 ILE 183 HG12 -0.11 0.26 0.02 -0.04 1.49 1.62 3h1iB1 ILE 183 HG13 -0.09 -0.09 -0.09 -0.04 1.21 0.89 3h1iB1 ILE 183 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.55 3h1iB1 ILE 183 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 3h1iB1 GLY 184 H -0.10 0.10 0.22 -0.55 8.43 8.10 3h1iB1 GLY 184 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.78 3h1iB1 GLY 184 HA3 -0.04 0.19 0.62 -0.51 4.01 4.26 3h1iB1 LYS 185 H -0.05 0.39 -0.42 -0.55 8.42 7.79 3h1iB1 LYS 185 HA -0.00 0.14 0.59 -0.75 4.32 4.29 3h1iB1 LYS 185 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 3h1iB1 LYS 185 HB3 0.03 -0.05 0.10 -0.04 1.79 1.82 3h1iB1 LYS 185 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.34 3h1iB1 LYS 185 HG3 0.02 0.11 -0.17 -0.04 1.46 1.38 3h1iB1 LYS 185 HD2 0.15 0.05 -0.05 -0.04 1.69 1.79 3h1iB1 LYS 185 HD3 0.08 -0.06 -0.02 -0.04 1.68 1.63 3h1iB1 LYS 185 HE2 0.06 0.10 -0.02 -0.04 2.99 3.10 3h1iB1 LYS 185 HE3 0.07 -0.06 -0.02 -0.04 2.99 2.94 3h1iB1 ILE 186 H -0.06 -0.00 -0.31 -0.55 8.25 7.33 3h1iB1 ILE 186 HA -0.04 0.05 0.50 -0.75 4.18 3.94 3h1iB1 ILE 186 HB -0.10 -0.02 -0.04 -0.04 1.89 1.68 3h1iB1 ILE 186 HG12 -0.10 0.09 -0.05 -0.04 1.49 1.39 3h1iB1 ILE 186 HG13 -0.10 0.05 0.05 -0.04 1.21 1.17 3h1iB1 ILE 186 HG23 -0.09 0.03 -0.06 -0.04 0.93 0.77 3h1iB1 ILE 186 HD13 -0.15 -0.03 -0.13 -0.04 0.88 0.54 3h1iB1 THR 187 H -0.01 0.04 0.19 -0.55 8.28 7.94 3h1iB1 THR 187 HA -0.01 0.34 0.81 -0.75 4.39 4.77 3h1iB1 THR 187 HB 0.03 -0.03 0.20 -0.04 4.32 4.48 3h1iB1 THR 187 HG23 0.02 0.08 0.02 -0.04 1.22 1.31 3h1iB1 SER 188 H 0.01 0.22 0.18 -0.55 8.46 8.32 3h1iB1 SER 188 HA -0.02 0.15 0.46 -0.75 4.49 4.33 3h1iB1 SER 188 HB2 0.05 -0.04 0.07 -0.04 3.95 4.00 3h1iB1 SER 188 HB3 0.04 0.30 0.18 -0.04 3.93 4.42 3h1iB1 GLU 189 H 0.04 -0.02 -0.29 -0.55 8.60 7.78 3h1iB1 GLU 189 HA -0.01 0.20 0.66 -0.75 4.29 4.38 3h1iB1 GLU 189 HB2 0.08 -0.09 0.15 -0.04 2.09 2.19 3h1iB1 GLU 189 HB3 0.09 0.06 -0.01 -0.04 1.99 2.09 3h1iB1 GLU 189 HG2 0.07 0.07 0.02 -0.04 2.34 2.45 3h1iB1 GLU 189 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 3h1iB1 GLN 190 H 0.08 0.07 0.00 -0.55 8.47 8.07 3h1iB1 GLN 190 HA 0.17 0.05 0.24 -0.75 4.36 4.07 3h1iB1 GLN 190 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 3h1iB1 GLN 190 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 3h1iB1 GLN 190 HG2 0.09 0.03 0.09 -0.04 2.40 2.57 3h1iB1 GLN 190 HG3 0.05 -0.12 0.16 -0.04 2.39 2.45 3h1iB1 GLN 190 HE21 0.04 0.48 0.21 -0.04 6.97 7.66 3h1iB1 GLN 190 HE22 0.06 -0.09 -0.01 -0.04 7.69 7.62 3h1iB1 LEU 191 H 0.05 0.05 -1.12 -0.55 8.37 6.79 3h1iB1 LEU 191 HA 0.02 0.10 0.49 -0.75 4.35 4.20 3h1iB1 LEU 191 HB2 0.08 0.01 0.01 -0.04 1.64 1.69 3h1iB1 LEU 191 HB3 -0.12 0.03 -0.06 -0.04 1.64 1.45 3h1iB1 LEU 191 HG -0.19 0.12 -0.08 -0.04 1.64 1.45 3h1iB1 LEU 191 HD13 -0.84 -0.01 -0.09 -0.04 0.93 -0.05 3h1iB1 LEU 191 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.48 3h1iB1 HIS 192 H 0.20 0.29 0.02 -0.55 8.41 8.37 3h1iB1 HIS 192 HA -0.09 0.04 0.37 -0.75 4.63 4.20 3h1iB1 HIS 192 HB2 -0.16 0.04 0.41 -0.04 3.26 3.52 3h1iB1 HIS 192 HB3 -0.28 -0.07 0.06 -0.04 3.20 2.86 3h1iB1 HIS 192 HD2 -0.25 -0.03 0.01 -0.04 6.97 6.65 3h1iB1 HIS 192 HE1 -0.12 0.06 -0.07 -0.04 7.75 7.58 3h1iB1 HIS 193 H -0.09 0.31 -0.15 -0.55 8.41 7.94 3h1iB1 HIS 193 HA 0.05 -0.01 0.31 -0.75 4.63 4.23 3h1iB1 HIS 193 HB2 0.10 0.01 -0.17 -0.04 3.26 3.16 3h1iB1 HIS 193 HB3 0.06 0.02 -0.05 -0.04 3.20 3.19 3h1iB1 HIS 193 HD2 0.06 -0.07 -0.14 -0.04 6.97 6.77 3h1iB1 HIS 193 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.69 3h1iB1 PHE 194 H 0.27 0.39 -0.74 -0.55 8.34 7.72 3h1iB1 PHE 194 HA 0.06 0.01 0.42 -0.75 4.62 4.36 3h1iB1 PHE 194 HB2 0.05 0.18 0.17 -0.04 3.15 3.50 3h1iB1 PHE 194 HB3 0.01 0.14 0.12 -0.04 3.06 3.29 3h1iB1 PHE 194 HD2 0.01 0.03 -0.14 -0.04 7.28 7.14 3h1iB1 PHE 194 HE2 0.15 -0.06 -0.13 -0.04 7.38 7.30 3h1iB1 PHE 194 HZ 0.08 0.12 0.09 -0.04 7.32 7.57 3h1iB1 VAL 195 H 0.06 0.73 -0.12 -0.55 8.24 8.35 3h1iB1 VAL 195 HA -0.40 0.09 0.85 -0.75 4.13 3.91 3h1iB1 VAL 195 HB -0.15 0.11 0.18 -0.04 2.12 2.22 3h1iB1 VAL 195 HG13 -0.27 0.00 -0.14 -0.04 0.97 0.52 3h1iB1 VAL 195 HG23 -0.52 0.00 -0.06 -0.04 0.95 0.33 3h1iB1 GLN 196 H 0.01 0.46 0.12 -0.55 8.47 8.51 3h1iB1 GLN 196 HA 0.01 0.09 0.38 -0.75 4.36 4.09 3h1iB1 GLN 196 HB2 0.07 0.00 0.01 -0.04 2.15 2.20 3h1iB1 GLN 196 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 3h1iB1 GLN 196 HG2 -0.00 0.02 0.02 -0.04 2.40 2.40 3h1iB1 GLN 196 HG3 0.03 0.18 0.01 -0.04 2.39 2.57 3h1iB1 GLN 196 HE21 -0.09 -0.04 -0.02 -0.04 6.97 6.77 3h1iB1 GLN 196 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.63 3h1iB1 ASN 197 H -0.01 0.29 -0.47 -0.55 8.53 7.78 3h1iB1 ASN 197 HA -0.01 0.13 0.66 -0.75 4.76 4.79 3h1iB1 ASN 197 HB2 -0.05 0.24 0.08 -0.04 2.88 3.12 3h1iB1 ASN 197 HB3 -0.04 -0.07 0.11 -0.04 2.79 2.76 3h1iB1 ASN 197 HD21 -0.02 -0.11 -0.03 -0.04 7.03 6.83 3h1iB1 ASN 197 HD22 0.05 0.12 -0.01 -0.04 7.74 7.85 3h1iB1 ASN 198 H -0.04 0.16 -0.46 -0.55 8.53 7.64 3h1iB1 ASN 198 HA -0.11 0.24 0.90 -0.75 4.76 5.04 3h1iB1 ASN 198 HB2 -0.25 0.26 0.12 -0.04 2.88 2.96 3h1iB1 ASN 198 HB3 -0.25 -0.13 -0.02 -0.04 2.79 2.35 3h1iB1 ASN 198 HD21 -0.52 -0.06 -0.10 -0.04 7.03 6.31 3h1iB1 ASN 198 HD22 -0.68 0.23 -0.10 -0.04 7.74 7.15 3h1iB1 PHE 199 H 0.23 0.59 0.14 -0.55 8.34 8.75 3h1iB1 PHE 199 HA -0.06 0.03 0.58 -0.75 4.62 4.42 3h1iB1 PHE 199 HB2 -0.04 0.13 0.25 -0.04 3.15 3.44 3h1iB1 PHE 199 HB3 -0.06 0.02 0.18 -0.04 3.06 3.15 3h1iB1 PHE 199 HD2 -0.12 0.08 -0.05 -0.04 7.28 7.15 3h1iB1 PHE 199 HE2 -0.17 -0.04 -0.04 -0.04 7.38 7.09 3h1iB1 PHE 199 HZ 0.27 -0.06 -0.09 -0.04 7.32 7.40 3h1iB1 THR 200 H 0.02 0.42 -0.40 -0.55 8.28 7.76 3h1iB1 THR 200 HA 0.03 0.19 0.69 -0.75 4.39 4.55 3h1iB1 THR 200 HB 0.01 0.03 -0.40 -0.04 4.32 3.93 3h1iB1 THR 200 HG23 0.02 0.02 -0.47 -0.04 1.22 0.75 3h1iB1 SER 201 H 0.02 0.50 0.03 -0.55 8.46 8.46 3h1iB1 SER 201 HA 0.00 -0.04 0.18 -0.75 4.49 3.88 3h1iB1 SER 201 HB2 0.01 -0.16 -0.04 -0.04 3.95 3.71 3h1iB1 SER 201 HB3 0.01 0.37 0.06 -0.04 3.93 4.33 3h1iB1 ALA 202 H 0.01 -0.00 -0.57 -0.55 8.40 7.29 3h1iB1 ALA 202 HA 0.01 0.20 0.46 -0.75 4.34 4.25 3h1iB1 ALA 202 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 3h1iB1 ARG 203 H -0.01 0.80 0.09 -0.55 8.46 8.79 3h1iB1 ARG 203 HA 0.00 0.16 0.73 -0.75 4.34 4.48 3h1iB1 ARG 203 HB2 -0.05 0.08 0.11 -0.04 1.90 2.00 3h1iB1 ARG 203 HB3 -0.04 -0.18 0.22 -0.04 1.80 1.76 3h1iB1 ARG 203 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 3h1iB1 ARG 203 HG3 0.01 -0.15 -0.13 -0.04 1.67 1.36 3h1iB1 ARG 203 HD2 0.00 -0.11 -0.04 -0.04 3.22 3.03 3h1iB1 ARG 203 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.04 3h1iB1 MET 204 H -0.02 0.20 -0.41 -0.55 8.47 7.70 3h1iB1 MET 204 HA -0.04 0.29 0.98 -0.75 4.52 4.99 3h1iB1 MET 204 HB2 -0.02 0.00 -0.11 -0.04 2.15 1.99 3h1iB1 MET 204 HB3 -0.03 -0.06 -0.11 -0.04 2.03 1.79 3h1iB1 MET 204 HG2 -0.19 0.02 -0.16 -0.04 2.63 2.26 3h1iB1 MET 204 HG3 -0.12 -0.07 -0.33 -0.04 2.56 2.00 3h1iB1 MET 204 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.88 3h1iB1 ALA 205 H 0.07 0.51 0.21 -0.55 8.40 8.64 3h1iB1 ALA 205 HA 0.02 0.12 0.94 -0.75 4.34 4.67 3h1iB1 ALA 205 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.35 3h1iB1 LEU 206 H 0.03 0.41 0.17 -0.55 8.37 8.44 3h1iB1 LEU 206 HA 0.11 0.13 0.69 -0.75 4.35 4.52 3h1iB1 LEU 206 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 3h1iB1 LEU 206 HB3 0.02 0.06 0.26 -0.04 1.64 1.94 3h1iB1 LEU 206 HG 0.02 -0.02 0.11 -0.04 1.64 1.71 3h1iB1 LEU 206 HD13 0.04 0.02 -0.11 -0.04 0.93 0.83 3h1iB1 LEU 206 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 3h1iB1 VAL 207 H 0.21 0.52 0.34 -0.55 8.24 8.76 3h1iB1 VAL 207 HA 0.02 -0.17 0.32 -0.75 4.13 3.55 3h1iB1 VAL 207 HB 0.32 0.03 0.14 -0.04 2.12 2.57 3h1iB1 VAL 207 HG13 -0.08 -0.19 0.18 -0.04 0.97 0.84 3h1iB1 VAL 207 HG23 -0.48 0.05 0.07 -0.04 0.95 0.55 3h1iB1 GLY 208 H 0.04 0.29 0.21 -0.55 8.43 8.42 3h1iB1 GLY 208 HA2 0.06 0.14 0.41 -0.51 4.01 4.11 3h1iB1 GLY 208 HA3 0.03 0.02 0.50 -0.51 4.01 4.05 3h1iB1 ILE 209 H 0.02 0.23 0.11 -0.55 8.25 8.05 3h1iB1 ILE 209 HA -0.02 0.27 0.90 -0.75 4.18 4.58 3h1iB1 ILE 209 HB 0.01 0.05 0.09 -0.04 1.89 2.00 3h1iB1 ILE 209 HG12 -0.01 0.08 -0.00 -0.04 1.49 1.52 3h1iB1 ILE 209 HG13 0.02 -0.05 -0.32 -0.04 1.21 0.83 3h1iB1 ILE 209 HG23 -0.01 0.03 0.11 -0.04 0.93 1.02 3h1iB1 ILE 209 HD13 0.01 0.03 -0.00 -0.04 0.88 0.87 3h1iB1 GLY 210 H -0.05 0.24 0.28 -0.55 8.43 8.36 3h1iB1 GLY 210 HA2 -0.08 -0.19 0.42 -0.51 4.01 3.65 3h1iB1 GLY 210 HA3 -0.03 0.15 0.34 -0.51 4.01 3.96 3h1iB1 VAL 211 H -0.08 0.21 -0.42 -0.55 8.24 7.40 3h1iB1 VAL 211 HA -0.08 0.17 0.66 -0.75 4.13 4.13 3h1iB1 VAL 211 HB -0.04 -0.06 -0.07 -0.04 2.12 1.92 3h1iB1 VAL 211 HG13 -0.03 0.04 -0.13 -0.04 0.97 0.81 3h1iB1 VAL 211 HG23 -0.02 0.07 -0.38 -0.04 0.95 0.58 3h1iB1 LYS 212 H -0.06 0.19 0.12 -0.55 8.42 8.12 3h1iB1 LYS 212 HA -0.05 0.15 0.71 -0.75 4.32 4.38 3h1iB1 LYS 212 HB2 -0.06 0.08 0.09 -0.04 1.87 1.95 3h1iB1 LYS 212 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.74 3h1iB1 LYS 212 HG2 -0.03 0.07 0.08 -0.04 1.46 1.54 3h1iB1 LYS 212 HG3 -0.01 0.10 0.03 -0.04 1.46 1.54 3h1iB1 LYS 212 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.54 3h1iB1 LYS 212 HD3 0.04 -0.09 0.03 -0.04 1.68 1.62 3h1iB1 LYS 212 HE2 0.02 0.07 0.04 -0.04 2.99 3.07 3h1iB1 LYS 212 HE3 0.02 0.07 0.01 -0.04 2.99 3.05 3h1iB1 HIS 213 H 0.09 0.25 0.11 -0.55 8.41 8.31 3h1iB1 HIS 213 HA -0.03 0.08 0.25 -0.75 4.63 4.17 3h1iB1 HIS 213 HB2 -0.03 0.06 0.13 -0.04 3.26 3.38 3h1iB1 HIS 213 HB3 -0.02 0.02 0.02 -0.04 3.20 3.18 3h1iB1 HIS 213 HD2 -0.01 0.03 -0.06 -0.04 6.97 6.88 3h1iB1 HIS 213 HE1 -0.02 0.63 -0.04 -0.04 7.75 8.27 3h1iB1 SER 214 H 0.03 0.05 -0.38 -0.55 8.46 7.61 3h1iB1 SER 214 HA -0.04 0.11 0.35 -0.75 4.49 4.15 3h1iB1 SER 214 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 3h1iB1 SER 214 HB3 0.02 0.02 0.06 -0.04 3.93 3.98 3h1iB1 ASP 215 H -0.04 0.43 -0.29 -0.55 8.40 7.95 3h1iB1 ASP 215 HA -0.03 0.16 0.63 -0.75 4.63 4.63 3h1iB1 ASP 215 HB2 -0.04 -0.08 0.20 -0.04 2.71 2.74 3h1iB1 ASP 215 HB3 -0.04 0.04 0.03 -0.04 2.70 2.69 3h1iB1 LEU 216 H -0.06 0.18 0.01 -0.55 8.37 7.96 3h1iB1 LEU 216 HA -0.06 0.02 0.23 -0.75 4.35 3.79 3h1iB1 LEU 216 HB2 -0.03 -0.07 -0.02 -0.04 1.64 1.48 3h1iB1 LEU 216 HB3 -0.06 -0.03 -0.10 -0.04 1.64 1.40 3h1iB1 LEU 216 HG -0.04 0.03 -0.19 -0.04 1.64 1.39 3h1iB1 LEU 216 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 3h1iB1 LEU 216 HD23 0.02 0.09 -0.23 -0.04 0.89 0.72 3h1iB1 LYS 217 H -0.17 0.26 -0.74 -0.55 8.42 7.22 3h1iB1 LYS 217 HA -0.15 0.08 0.49 -0.75 4.32 3.98 3h1iB1 LYS 217 HB2 -0.48 -0.01 0.05 -0.04 1.87 1.39 3h1iB1 LYS 217 HB3 -0.18 -0.02 0.09 -0.04 1.79 1.64 3h1iB1 LYS 217 HG2 -0.07 0.01 -0.34 -0.04 1.46 1.03 3h1iB1 LYS 217 HG3 -0.11 -0.03 -0.03 -0.04 1.46 1.24 3h1iB1 LYS 217 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.48 3h1iB1 LYS 217 HD3 -0.06 0.00 -0.03 -0.04 1.68 1.56 3h1iB1 LYS 217 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.90 3h1iB1 LYS 217 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3h1iB1 GLN 218 H -0.06 0.25 -0.09 -0.55 8.47 8.02 3h1iB1 GLN 218 HA 0.00 -0.04 0.37 -0.75 4.36 3.94 3h1iB1 GLN 218 HB2 -0.01 0.23 0.33 -0.04 2.15 2.66 3h1iB1 GLN 218 HB3 -0.01 0.04 0.27 -0.04 2.02 2.27 3h1iB1 GLN 218 HG2 0.06 -0.02 -0.15 -0.04 2.40 2.25 3h1iB1 GLN 218 HG3 0.03 -0.03 0.08 -0.04 2.39 2.42 3h1iB1 GLN 218 HE21 0.02 -0.03 0.01 -0.04 6.97 6.92 3h1iB1 GLN 218 HE22 0.02 0.00 0.03 -0.04 7.69 7.70 3h1iB1 VAL 219 H -0.03 0.38 -0.42 -0.55 8.24 7.61 3h1iB1 VAL 219 HA 0.13 0.01 0.39 -0.75 4.13 3.90 3h1iB1 VAL 219 HB -0.09 0.08 -0.03 -0.04 2.12 2.04 3h1iB1 VAL 219 HG13 -0.36 0.00 -0.21 -0.04 0.97 0.36 3h1iB1 VAL 219 HG23 -0.20 -0.01 -0.11 -0.04 0.95 0.58 3h1iB1 ALA 220 H -0.02 0.37 -0.11 -0.55 8.40 8.09 3h1iB1 ALA 220 HA 0.02 -0.03 0.31 -0.75 4.34 3.89 3h1iB1 ALA 220 HB3 -0.02 0.04 0.14 -0.04 1.41 1.54 3h1iB1 GLU 221 H 0.02 0.34 -0.22 -0.55 8.60 8.19 3h1iB1 GLU 221 HA 0.02 0.11 0.53 -0.75 4.29 4.19 3h1iB1 GLU 221 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 3h1iB1 GLU 221 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 3h1iB1 GLU 221 HG2 0.02 0.15 0.01 -0.04 2.34 2.47 3h1iB1 GLU 221 HG3 0.03 -0.02 0.11 -0.04 2.34 2.42 3h1iB1 GLN 222 H 0.09 0.32 0.04 -0.55 8.47 8.37 3h1iB1 GLN 222 HA -0.03 0.03 0.43 -0.75 4.36 4.04 3h1iB1 GLN 222 HB2 0.22 0.07 0.18 -0.04 2.15 2.57 3h1iB1 GLN 222 HB3 -0.13 -0.06 0.02 -0.04 2.02 1.81 3h1iB1 GLN 222 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 3h1iB1 GLN 222 HG3 0.04 -0.00 0.13 -0.04 2.39 2.51 3h1iB1 GLN 222 HE21 0.06 -0.07 -0.01 -0.04 6.97 6.91 3h1iB1 GLN 222 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3h1iB1 PHE 223 H 0.34 0.64 -0.06 -0.55 8.34 8.71 3h1iB1 PHE 223 HA -0.02 0.12 0.71 -0.75 4.62 4.68 3h1iB1 PHE 223 HB2 -0.02 0.11 -0.05 -0.04 3.15 3.15 3h1iB1 PHE 223 HB3 -0.02 -0.08 -0.02 -0.04 3.06 2.90 3h1iB1 PHE 223 HD2 -0.03 0.05 0.03 -0.04 7.28 7.29 3h1iB1 PHE 223 HE2 -0.03 -0.03 -0.04 -0.04 7.38 7.24 3h1iB1 PHE 223 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.18 3h1iB1 LEU 224 H 0.10 0.39 -0.21 -0.55 8.37 8.10 3h1iB1 LEU 224 HA 0.06 0.01 0.88 -0.75 4.35 4.55 3h1iB1 LEU 224 HB2 0.04 0.53 0.27 -0.04 1.64 2.44 3h1iB1 LEU 224 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.54 3h1iB1 LEU 224 HG 0.05 -0.10 -0.13 -0.04 1.64 1.43 3h1iB1 LEU 224 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 3h1iB1 LEU 224 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 3h1iB1 ASN 225 H 0.02 0.06 0.15 -0.55 8.53 8.21 3h1iB1 ASN 225 HA 0.00 0.19 0.75 -0.75 4.76 4.94 3h1iB1 ASN 225 HB2 0.00 -0.07 0.23 -0.04 2.88 3.00 3h1iB1 ASN 225 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.74 3h1iB1 ASN 225 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.92 3h1iB1 ASN 225 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.63 3h1iB1 ILE 226 H 0.01 0.06 0.17 -0.55 8.25 7.93 3h1iB1 ILE 226 HA 0.01 -0.08 0.43 -0.75 4.18 3.78 3h1iB1 ILE 226 HB 0.02 0.00 0.22 -0.04 1.89 2.09 3h1iB1 ILE 226 HG12 0.05 0.74 0.29 -0.04 1.49 2.54 3h1iB1 ILE 226 HG13 0.02 -0.01 0.03 -0.04 1.21 1.21 3h1iB1 ILE 226 HG23 0.03 -0.04 -0.06 -0.04 0.93 0.82 3h1iB1 ILE 226 HD13 0.01 -0.04 0.12 -0.04 0.88 0.94 3h1iB1 ARG 227 H 0.01 0.04 0.18 -0.55 8.46 8.13 3h1iB1 ARG 227 HA 0.01 0.11 0.42 -0.75 4.34 4.12 3h1iB1 ARG 227 HB2 0.01 0.00 0.19 -0.04 1.90 2.06 3h1iB1 ARG 227 HB3 0.01 0.11 0.22 -0.04 1.80 2.11 3h1iB1 ARG 227 HG2 0.00 -0.01 0.07 -0.04 1.67 1.69 3h1iB1 ARG 227 HG3 0.00 -0.00 0.08 -0.04 1.67 1.71 3h1iB1 ARG 227 HD2 0.00 -0.02 0.04 -0.04 3.22 3.21 3h1iB1 ARG 227 HD3 0.00 -0.05 0.10 -0.04 3.22 3.23 3h1iB1 SER 228 H 0.01 0.09 0.14 -0.55 8.46 8.15 3h1iB1 SER 228 HA 0.01 -0.05 0.64 -0.75 4.49 4.34 3h1iB1 SER 228 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 3h1iB1 SER 228 HB3 0.01 0.01 -0.13 -0.04 3.93 3.78 3h1iB1 GLY 229 H 0.01 0.16 0.08 -0.55 8.43 8.13 3h1iB1 GLY 229 HA2 0.01 0.01 0.43 -0.51 4.01 3.95 3h1iB1 GLY 229 HA3 0.01 0.10 0.50 -0.51 4.01 4.11 3h1iB1 ALA 230 H 0.02 0.12 0.05 -0.55 8.40 8.05 3h1iB1 ALA 230 HA 0.02 0.10 0.19 -0.75 4.34 3.89 3h1iB1 ALA 230 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 3h1iB1 GLY 231 H 0.01 0.17 -1.14 -0.55 8.43 6.92 3h1iB1 GLY 231 HA2 0.01 -0.08 0.30 -0.51 4.01 3.73 3h1iB1 GLY 231 HA3 0.01 0.09 0.37 -0.51 4.01 3.97 3h1iB1 THR 232 H 0.02 0.48 0.48 -0.55 8.28 8.71 3h1iB1 THR 232 HA 0.03 0.01 0.91 -0.75 4.39 4.59 3h1iB1 THR 232 HB 0.05 0.08 0.17 -0.04 4.32 4.57 3h1iB1 THR 232 HG23 0.06 0.01 -0.04 -0.04 1.22 1.20 3h1iB1 SER 233 H 0.04 0.05 0.12 -0.55 8.46 8.12 3h1iB1 SER 233 HA 0.11 0.21 0.72 -0.75 4.49 4.77 3h1iB1 SER 233 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.87 3h1iB1 SER 233 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 3h1iB1 SER 234 H -0.05 0.14 0.13 -0.55 8.46 8.14 3h1iB1 SER 234 HA -0.21 0.15 0.64 -0.75 4.49 4.32 3h1iB1 SER 234 HB2 -0.97 0.08 -0.03 -0.04 3.95 2.98 3h1iB1 SER 234 HB3 -0.25 -0.03 0.09 -0.04 3.93 3.70 3h1iB1 ALA 235 H -0.07 0.20 0.09 -0.55 8.40 8.07 3h1iB1 ALA 235 HA -0.02 0.02 0.39 -0.75 4.34 3.98 3h1iB1 ALA 235 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 3h1iB1 LYS 236 H -0.01 0.22 0.31 -0.55 8.42 8.38 3h1iB1 LYS 236 HA 0.00 -0.07 0.30 -0.75 4.32 3.81 3h1iB1 LYS 236 HB2 0.02 -0.03 -0.00 -0.04 1.87 1.82 3h1iB1 LYS 236 HB3 0.03 0.07 0.02 -0.04 1.79 1.87 3h1iB1 LYS 236 HG2 0.01 0.00 0.12 -0.04 1.46 1.56 3h1iB1 LYS 236 HG3 0.01 0.00 0.15 -0.04 1.46 1.58 3h1iB1 LYS 236 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 3h1iB1 LYS 236 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 3h1iB1 LYS 236 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3h1iB1 LYS 236 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 3h1iB1 ALA 237 H 0.06 0.05 0.10 -0.55 8.40 8.07 3h1iB1 ALA 237 HA 0.11 0.03 0.55 -0.75 4.34 4.28 3h1iB1 ALA 237 HB3 0.30 0.00 0.06 -0.04 1.41 1.73 3h1iB1 THR 238 H 0.10 0.04 0.26 -0.55 8.28 8.13 3h1iB1 THR 238 HA 0.06 0.12 0.61 -0.75 4.39 4.43 3h1iB1 THR 238 HB 0.06 -0.11 0.01 -0.04 4.32 4.23 3h1iB1 THR 238 HG23 0.05 0.05 0.01 -0.04 1.22 1.30 3h1iB1 TYR 239 H 0.13 0.16 0.17 -0.55 8.29 8.20 3h1iB1 TYR 239 HA -0.25 0.20 0.86 -0.75 4.56 4.61 3h1iB1 TYR 239 HB2 -0.15 -0.01 0.08 -0.04 3.06 2.94 3h1iB1 TYR 239 HB3 -0.06 -0.01 0.11 -0.04 2.98 2.98 3h1iB1 TYR 239 HD2 -0.09 0.03 -0.50 -0.04 7.15 6.55 3h1iB1 TYR 239 HE2 -0.12 -0.15 -0.06 -0.04 6.85 6.49 3h1iB1 TRP 240 H -0.05 0.32 -0.24 -0.55 7.97 7.45 3h1iB1 TRP 240 HA 0.10 0.16 0.73 -0.75 4.62 4.86 3h1iB1 TRP 240 HB2 0.02 0.06 -0.46 -0.04 3.23 2.81 3h1iB1 TRP 240 HB3 -0.02 -0.11 -0.23 -0.04 3.23 2.83 3h1iB1 TRP 240 HD1 0.06 0.00 -0.16 -0.04 7.22 7.08 3h1iB1 TRP 240 HE1 0.03 -0.04 -0.10 -0.04 10.20 10.05 3h1iB1 TRP 240 HE3 0.03 0.37 0.19 -0.04 7.59 8.14 3h1iB1 TRP 240 HZ2 0.03 -0.04 0.01 -0.04 7.44 7.40 3h1iB1 TRP 240 HZ3 0.03 -0.01 -0.07 -0.04 7.13 7.04 3h1iB1 TRP 240 HH2 0.03 -0.04 0.01 -0.04 7.19 7.14 3h1iB1 GLY 241 H -0.06 0.11 0.11 -0.55 8.43 8.05 3h1iB1 GLY 241 HA2 0.11 0.00 0.18 -0.51 4.01 3.79 3h1iB1 GLY 241 HA3 0.08 0.14 0.75 -0.51 4.01 4.48 3h1iB1 GLY 242 H -0.68 0.97 0.50 -0.55 8.43 8.68 3h1iB1 GLY 242 HA2 -1.18 0.10 0.85 -0.51 4.01 3.27 3h1iB1 GLY 242 HA3 -2.18 0.00 0.41 -0.51 4.01 1.73 3h1iB1 GLU 243 H -0.43 0.20 0.25 -0.55 8.60 8.06 3h1iB1 GLU 243 HA -0.19 0.20 0.94 -0.75 4.29 4.48 3h1iB1 GLU 243 HB2 -0.14 0.05 0.13 -0.04 2.09 2.09 3h1iB1 GLU 243 HB3 -0.08 -0.03 0.12 -0.04 1.99 1.96 3h1iB1 GLU 243 HG2 -0.11 0.04 -0.02 -0.04 2.34 2.21 3h1iB1 GLU 243 HG3 -0.10 0.07 0.04 -0.04 2.34 2.31 3h1iB1 ILE 244 H -0.12 0.57 0.22 -0.55 8.25 8.36 3h1iB1 ILE 244 HA -0.03 0.16 0.97 -0.75 4.18 4.53 3h1iB1 ILE 244 HB -0.04 -0.02 0.14 -0.04 1.89 1.94 3h1iB1 ILE 244 HG12 0.07 0.04 -0.08 -0.04 1.49 1.48 3h1iB1 ILE 244 HG13 -0.07 -0.04 -0.38 -0.04 1.21 0.68 3h1iB1 ILE 244 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 3h1iB1 ILE 244 HD13 0.13 0.12 -0.03 -0.04 0.88 1.06 3h1iB1 ARG 245 H -0.04 0.23 0.10 -0.55 8.46 8.19 3h1iB1 ARG 245 HA -0.08 0.21 0.99 -0.75 4.34 4.70 3h1iB1 ARG 245 HB2 -0.11 0.01 0.07 -0.04 1.90 1.84 3h1iB1 ARG 245 HB3 -0.13 -0.04 -0.08 -0.04 1.80 1.52 3h1iB1 ARG 245 HG2 -0.22 0.04 -0.18 -0.04 1.67 1.27 3h1iB1 ARG 245 HG3 -0.17 -0.05 -0.51 -0.04 1.67 0.90 3h1iB1 ARG 245 HD2 -0.49 -0.00 -0.15 -0.04 3.22 2.53 3h1iB1 ARG 245 HD3 -0.26 -0.00 -0.11 -0.04 3.22 2.81 3h1iB1 GLU 246 H -0.05 0.44 0.12 -0.55 8.60 8.57 3h1iB1 GLU 246 HA -0.00 0.20 0.91 -0.75 4.29 4.64 3h1iB1 GLU 246 HB2 0.01 0.00 -0.02 -0.04 2.09 2.04 3h1iB1 GLU 246 HB3 -0.01 -0.00 0.28 -0.04 1.99 2.22 3h1iB1 GLU 246 HG2 0.02 0.09 -0.10 -0.04 2.34 2.30 3h1iB1 GLU 246 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 3h1iB1 GLN 247 H -0.01 0.21 -0.05 -0.55 8.47 8.08 3h1iB1 GLN 247 HA -0.01 0.03 0.48 -0.75 4.36 4.10 3h1iB1 GLN 247 HB2 -0.01 0.05 0.10 -0.04 2.15 2.25 3h1iB1 GLN 247 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3h1iB1 GLN 247 HG2 0.01 0.06 -0.03 -0.04 2.40 2.41 3h1iB1 GLN 247 HG3 0.01 -0.01 -0.20 -0.04 2.39 2.15 3h1iB1 GLN 247 HE21 0.00 -0.20 -0.01 -0.04 6.97 6.72 3h1iB1 GLN 247 HE22 -0.00 0.15 -0.04 -0.04 7.69 7.76 3h1iB1 ASN 248 H 0.02 0.02 0.05 -0.55 8.53 8.08 3h1iB1 ASN 248 HA 0.03 0.21 0.58 -0.75 4.76 4.82 3h1iB1 ASN 248 HB2 0.05 0.03 0.17 -0.04 2.88 3.09 3h1iB1 ASN 248 HB3 0.03 0.24 -0.31 -0.04 2.79 2.71 3h1iB1 ASN 248 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.91 3h1iB1 ASN 248 HD22 0.03 0.07 -0.01 -0.04 7.74 7.79 3h1iB1 GLY 249 H 0.03 0.06 -0.03 -0.55 8.43 7.95 3h1iB1 GLY 249 HA2 0.04 -0.01 0.32 -0.51 4.01 3.84 3h1iB1 GLY 249 HA3 0.03 0.13 0.25 -0.51 4.01 3.91 3h1iB1 HIS 250 H 0.15 0.10 -0.80 -0.55 8.41 7.31 3h1iB1 HIS 250 HA 0.02 0.07 0.54 -0.75 4.63 4.51 3h1iB1 HIS 250 HB2 0.02 0.14 0.11 -0.04 3.26 3.49 3h1iB1 HIS 250 HB3 0.03 -0.06 0.09 -0.04 3.20 3.22 3h1iB1 HIS 250 HD2 0.01 0.06 0.06 -0.04 6.97 7.05 3h1iB1 HIS 250 HE1 0.09 -0.01 0.03 -0.04 7.75 7.81 3h1iB1 SER 251 H -0.05 0.19 0.24 -0.55 8.46 8.29 3h1iB1 SER 251 HA 0.07 0.00 0.33 -0.75 4.49 4.14 3h1iB1 SER 251 HB2 0.04 -0.04 0.11 -0.04 3.95 4.02 3h1iB1 SER 251 HB3 -0.00 0.05 0.20 -0.04 3.93 4.14 3h1iB1 LEU 252 H 0.58 0.09 -0.27 -0.55 8.37 8.22 3h1iB1 LEU 252 HA 0.11 0.24 1.06 -0.75 4.35 5.01 3h1iB1 LEU 252 HB2 0.26 -0.04 0.07 -0.04 1.64 1.89 3h1iB1 LEU 252 HB3 0.08 0.08 -0.10 -0.04 1.64 1.66 3h1iB1 LEU 252 HG 0.20 -0.11 -0.08 -0.04 1.64 1.60 3h1iB1 LEU 252 HD13 0.14 0.01 -0.09 -0.04 0.93 0.96 3h1iB1 LEU 252 HD23 0.08 0.02 -0.25 -0.04 0.89 0.70 3h1iB1 VAL 253 H 0.05 0.34 0.06 -0.55 8.24 8.14 3h1iB1 VAL 253 HA 0.04 0.08 0.46 -0.75 4.13 3.96 3h1iB1 VAL 253 HB 0.01 0.00 -0.05 -0.04 2.12 2.04 3h1iB1 VAL 253 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 3h1iB1 VAL 253 HG23 0.02 -0.05 -0.32 -0.04 0.95 0.56 3h1iB1 HIS 254 H 0.12 0.35 0.31 -0.55 8.41 8.64 3h1iB1 HIS 254 HA 0.04 0.22 0.85 -0.75 4.63 4.99 3h1iB1 HIS 254 HB2 -0.08 -0.02 0.13 -0.04 3.26 3.25 3h1iB1 HIS 254 HB3 -0.06 -0.03 -0.01 -0.04 3.20 3.05 3h1iB1 HIS 254 HD2 -0.11 0.26 -0.08 -0.04 6.97 7.00 3h1iB1 HIS 254 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.59 3h1iB1 ALA 255 H -0.40 0.26 0.21 -0.55 8.40 7.92 3h1iB1 ALA 255 HA -0.29 0.13 0.53 -0.75 4.34 3.96 3h1iB1 ALA 255 HB3 -0.11 0.04 -0.03 -0.04 1.41 1.27 3h1iB1 ALA 256 H -0.34 0.49 0.27 -0.55 8.40 8.27 3h1iB1 ALA 256 HA -0.48 0.29 0.93 -0.75 4.34 4.32 3h1iB1 ALA 256 HB3 -0.56 -0.01 -0.09 -0.04 1.41 0.71 3h1iB1 VAL 257 H -0.78 0.44 0.23 -0.55 8.24 7.59 3h1iB1 VAL 257 HA -0.20 0.31 1.11 -0.75 4.13 4.60 3h1iB1 VAL 257 HB -0.92 -0.06 0.16 -0.04 2.12 1.26 3h1iB1 VAL 257 HG13 0.07 0.03 -0.11 -0.04 0.97 0.92 3h1iB1 VAL 257 HG23 -0.12 -0.03 -0.15 -0.04 0.95 0.61 3h1iB1 VAL 258 H -0.06 0.53 0.29 -0.55 8.24 8.45 3h1iB1 VAL 258 HA 0.35 0.29 1.10 -0.75 4.13 5.12 3h1iB1 VAL 258 HB 0.22 -0.05 -0.22 -0.04 2.12 2.03 3h1iB1 VAL 258 HG13 0.19 -0.02 -0.50 -0.04 0.97 0.60 3h1iB1 VAL 258 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 3h1iB1 THR 259 H 0.20 0.63 0.43 -0.55 8.28 8.99 3h1iB1 THR 259 HA 0.10 0.15 0.84 -0.75 4.39 4.72 3h1iB1 THR 259 HB -0.11 -0.03 0.04 -0.04 4.32 4.18 3h1iB1 THR 259 HG23 -0.10 0.11 0.04 -0.04 1.22 1.23 3h1iB1 GLU 260 H 0.37 0.17 0.19 -0.55 8.60 8.79 3h1iB1 GLU 260 HA 0.14 0.03 0.52 -0.75 4.29 4.23 3h1iB1 GLU 260 HB2 0.42 -0.03 0.20 -0.04 2.09 2.64 3h1iB1 GLU 260 HB3 0.03 0.01 0.15 -0.04 1.99 2.14 3h1iB1 GLU 260 HG2 0.06 0.11 -0.09 -0.04 2.34 2.38 3h1iB1 GLU 260 HG3 0.10 -0.04 0.13 -0.04 2.34 2.49 3h1iB1 GLY 261 H -0.02 0.54 0.04 -0.55 8.43 8.44 3h1iB1 GLY 261 HA2 -0.42 0.22 0.70 -0.51 4.01 4.00 3h1iB1 GLY 261 HA3 -0.31 -0.05 0.07 -0.51 4.01 3.20 3h1iB1 ALA 262 H -0.22 0.17 0.03 -0.55 8.40 7.84 3h1iB1 ALA 262 HA 0.05 0.23 0.85 -0.75 4.34 4.71 3h1iB1 ALA 262 HB3 0.15 -0.01 -0.11 -0.04 1.41 1.40 3h1iB1 ALA 263 H 0.05 0.07 0.09 -0.55 8.40 8.07 3h1iB1 ALA 263 HA 0.04 0.40 0.95 -0.75 4.34 4.98 3h1iB1 ALA 263 HB3 0.06 0.01 0.07 -0.04 1.41 1.50 3h1iB1 VAL 264 H 0.06 0.35 0.13 -0.55 8.24 8.22 3h1iB1 VAL 264 HA 0.04 0.03 0.31 -0.75 4.13 3.75 3h1iB1 VAL 264 HB 0.05 0.04 0.05 -0.04 2.12 2.22 3h1iB1 VAL 264 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 3h1iB1 VAL 264 HG23 0.08 0.07 -0.22 -0.04 0.95 0.83 3h1iB1 GLY 265 H 0.03 0.12 0.08 -0.55 8.43 8.11 3h1iB1 GLY 265 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 3h1iB1 GLY 265 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 3h1iB1 SER 266 H 0.03 0.57 0.34 -0.55 8.46 8.85 3h1iB1 SER 266 HA 0.02 -0.03 0.42 -0.75 4.49 4.13 3h1iB1 SER 266 HB2 0.03 0.12 0.15 -0.04 3.95 4.21 3h1iB1 SER 266 HB3 0.04 0.08 0.05 -0.04 3.93 4.06 3h1iB1 ALA 267 H 0.01 0.16 0.19 -0.55 8.40 8.21 3h1iB1 ALA 267 HA 0.00 0.14 0.50 -0.75 4.34 4.22 3h1iB1 ALA 267 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3h1iB1 GLU 268 H 0.02 0.02 -0.67 -0.55 8.60 7.42 3h1iB1 GLU 268 HA -0.03 0.08 0.45 -0.75 4.29 4.04 3h1iB1 GLU 268 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 3h1iB1 GLU 268 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 3h1iB1 GLU 268 HG2 0.22 0.03 -0.17 -0.04 2.34 2.38 3h1iB1 GLU 268 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3h1iB1 ALA 269 H 0.06 0.61 -0.28 -0.55 8.40 8.25 3h1iB1 ALA 269 HA 0.31 0.05 0.46 -0.75 4.34 4.41 3h1iB1 ALA 269 HB3 0.07 0.04 -0.04 -0.04 1.41 1.45 3h1iB1 ASN 270 H 0.04 0.21 -0.10 -0.55 8.53 8.13 3h1iB1 ASN 270 HA 0.05 0.03 0.33 -0.75 4.76 4.41 3h1iB1 ASN 270 HB2 -0.01 0.08 0.10 -0.04 2.88 3.01 3h1iB1 ASN 270 HB3 0.00 0.09 0.00 -0.04 2.79 2.84 3h1iB1 ASN 270 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.90 3h1iB1 ASN 270 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 3h1iB1 ALA 271 H -0.04 0.25 -0.43 -0.55 8.40 7.64 3h1iB1 ALA 271 HA -0.08 0.01 0.24 -0.75 4.34 3.76 3h1iB1 ALA 271 HB3 -0.26 0.07 0.01 -0.04 1.41 1.19 3h1iB1 PHE 272 H -0.09 0.29 -0.23 -0.55 8.34 7.76 3h1iB1 PHE 272 HA -0.14 0.03 0.34 -0.75 4.62 4.10 3h1iB1 PHE 272 HB2 -0.00 0.11 0.11 -0.04 3.15 3.33 3h1iB1 PHE 272 HB3 0.10 -0.00 -0.07 -0.04 3.06 3.05 3h1iB1 PHE 272 HD2 -0.98 -0.00 0.01 -0.04 7.28 6.27 3h1iB1 PHE 272 HE2 -0.29 0.09 -0.12 -0.04 7.38 7.01 3h1iB1 PHE 272 HZ -0.14 0.05 -0.05 -0.04 7.32 7.15 3h1iB1 SER 273 H 0.20 0.47 -0.14 -0.55 8.46 8.44 3h1iB1 SER 273 HA 0.08 -0.02 0.29 -0.75 4.49 4.09 3h1iB1 SER 273 HB2 0.09 0.25 0.10 -0.04 3.95 4.35 3h1iB1 SER 273 HB3 0.11 -0.06 0.00 -0.04 3.93 3.94 3h1iB1 VAL 274 H 0.08 0.50 -0.50 -0.55 8.24 7.78 3h1iB1 VAL 274 HA 0.18 -0.00 0.47 -0.75 4.13 4.03 3h1iB1 VAL 274 HB 0.02 0.21 0.11 -0.04 2.12 2.42 3h1iB1 VAL 274 HG13 0.04 -0.04 -0.16 -0.04 0.97 0.77 3h1iB1 VAL 274 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 3h1iB1 LEU 275 H 0.07 0.52 0.12 -0.55 8.37 8.53 3h1iB1 LEU 275 HA 0.08 -0.05 0.35 -0.75 4.35 3.98 3h1iB1 LEU 275 HB2 -0.03 -0.05 0.08 -0.04 1.64 1.59 3h1iB1 LEU 275 HB3 0.12 0.02 0.14 -0.04 1.64 1.88 3h1iB1 LEU 275 HG 0.39 0.01 -0.22 -0.04 1.64 1.78 3h1iB1 LEU 275 HD13 0.08 -0.02 0.01 -0.04 0.93 0.96 3h1iB1 LEU 275 HD23 -0.04 0.03 -0.18 -0.04 0.89 0.66 3h1iB1 GLN 276 H 0.18 0.67 -0.51 -0.55 8.47 8.26 3h1iB1 GLN 276 HA 0.08 0.03 0.32 -0.75 4.36 4.04 3h1iB1 GLN 276 HB2 0.12 -0.03 -0.14 -0.04 2.15 2.05 3h1iB1 GLN 276 HB3 -0.21 0.25 0.20 -0.04 2.02 2.21 3h1iB1 GLN 276 HG2 -0.20 -0.08 -0.19 -0.04 2.40 1.89 3h1iB1 GLN 276 HG3 -0.13 0.03 -0.20 -0.04 2.39 2.06 3h1iB1 GLN 276 HE21 -0.10 -0.01 -0.00 -0.04 6.97 6.81 3h1iB1 GLN 276 HE22 -0.12 0.10 -0.03 -0.04 7.69 7.59 3h1iB1 HIS 277 H -0.12 0.55 0.05 -0.55 8.41 8.35 3h1iB1 HIS 277 HA 0.05 -0.11 0.31 -0.75 4.63 4.13 3h1iB1 HIS 277 HB2 0.05 0.14 0.19 -0.04 3.26 3.60 3h1iB1 HIS 277 HB3 0.04 -0.13 0.11 -0.04 3.20 3.17 3h1iB1 HIS 277 HD2 0.05 0.07 -0.01 -0.04 6.97 7.04 3h1iB1 HIS 277 HE1 0.04 0.02 -0.03 -0.04 7.75 7.74 3h1iB1 VAL 278 H 0.13 0.56 -0.49 -0.55 8.24 7.89 3h1iB1 VAL 278 HA 0.08 -0.00 0.49 -0.75 4.13 3.94 3h1iB1 VAL 278 HB 0.07 0.15 0.04 -0.04 2.12 2.34 3h1iB1 VAL 278 HG13 0.04 -0.04 -0.02 -0.04 0.97 0.90 3h1iB1 VAL 278 HG23 0.06 0.17 -0.07 -0.04 0.95 1.06 3h1iB1 LEU 279 H 0.08 0.69 -0.26 -0.55 8.37 8.33 3h1iB1 LEU 279 HA 0.05 -0.03 0.82 -0.75 4.35 4.43 3h1iB1 LEU 279 HB2 0.05 0.18 0.16 -0.04 1.64 1.99 3h1iB1 LEU 279 HB3 0.02 -0.13 0.11 -0.04 1.64 1.60 3h1iB1 LEU 279 HG 0.07 -0.02 -0.06 -0.04 1.64 1.58 3h1iB1 LEU 279 HD13 0.13 0.04 -0.01 -0.04 0.93 1.04 3h1iB1 LEU 279 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 3h1iB1 GLY 280 H 0.08 0.28 -0.31 -0.55 8.43 7.94 3h1iB1 GLY 280 HA2 0.10 0.01 0.30 -0.51 4.01 3.91 3h1iB1 GLY 280 HA3 0.11 0.03 0.80 -0.51 4.01 4.45 3h1iB1 ALA 281 H 0.12 0.16 -0.02 -0.55 8.40 8.11 3h1iB1 ALA 281 HA 0.05 0.11 1.02 -0.75 4.34 4.75 3h1iB1 ALA 281 HB3 0.03 0.03 -0.02 -0.04 1.41 1.40 3h1iB1 GLY 282 H 0.07 0.13 -0.04 -0.55 8.43 8.03 3h1iB1 GLY 282 HA2 0.05 0.01 0.34 -0.51 4.01 3.89 3h1iB1 GLY 282 HA3 0.04 0.11 0.44 -0.51 4.01 4.10 3h1iB1 PRO 283 HA 0.04 -0.08 0.31 -0.51 4.44 4.19 3h1iB1 PRO 283 HB2 0.02 0.03 -0.09 -0.04 2.28 2.21 3h1iB1 PRO 283 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 3h1iB1 PRO 283 HG2 0.06 0.07 -0.03 -0.04 2.03 2.09 3h1iB1 PRO 283 HG3 0.18 0.10 0.01 -0.04 2.03 2.28 3h1iB1 PRO 283 HD2 0.09 0.09 0.18 -0.04 3.68 4.00 3h1iB1 PRO 283 HD3 0.20 0.13 0.10 -0.04 3.65 4.04 3h1iB1 LEU 284 H 0.00 -0.02 0.18 -0.55 8.37 7.98 3h1iB1 LEU 284 HA 0.01 0.33 0.92 -0.75 4.35 4.86 3h1iB1 LEU 284 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 3h1iB1 LEU 284 HB3 0.00 0.05 0.16 -0.04 1.64 1.82 3h1iB1 LEU 284 HG 0.01 -0.14 -0.02 -0.04 1.64 1.45 3h1iB1 LEU 284 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 3h1iB1 LEU 284 HD23 0.03 0.07 -0.24 -0.04 0.89 0.71 3h1iB1 ILE 285 H -0.01 0.00 0.02 -0.55 8.25 7.71 3h1iB1 ILE 285 HA -0.01 0.24 0.92 -0.75 4.18 4.57 3h1iB1 ILE 285 HB -0.02 0.14 -0.05 -0.04 1.89 1.92 3h1iB1 ILE 285 HG12 -0.03 -0.16 0.13 -0.04 1.49 1.39 3h1iB1 ILE 285 HG13 -0.04 -0.10 0.22 -0.04 1.21 1.25 3h1iB1 ILE 285 HG23 -0.02 0.03 -0.10 -0.04 0.93 0.80 3h1iB1 ILE 285 HD13 -0.05 0.00 0.07 -0.04 0.88 0.86 3h1iB1 LYS 286 H -0.01 0.20 0.06 -0.55 8.42 8.12 3h1iB1 LYS 286 HA -0.00 0.00 0.36 -0.75 4.32 3.92 3h1iB1 LYS 286 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 3h1iB1 LYS 286 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 3h1iB1 LYS 286 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.31 3h1iB1 LYS 286 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 3h1iB1 LYS 286 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3h1iB1 LYS 286 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 3h1iB1 LYS 286 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3h1iB1 LYS 286 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 3h1iB1 ARG 287 H -0.01 0.11 0.21 -0.55 8.46 8.22 3h1iB1 ARG 287 HA -0.01 0.01 0.37 -0.75 4.34 3.96 3h1iB1 ARG 287 HB2 -0.01 0.24 0.20 -0.04 1.90 2.28 3h1iB1 ARG 287 HB3 -0.01 0.01 0.23 -0.04 1.80 1.99 3h1iB1 ARG 287 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.62 3h1iB1 ARG 287 HG3 -0.01 -0.08 -0.35 -0.04 1.67 1.19 3h1iB1 ARG 287 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 3h1iB1 ARG 287 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3h1iB1 GLY 288 H -0.03 0.41 -0.11 -0.55 8.43 8.16 3h1iB1 GLY 288 HA2 -0.05 0.09 0.24 -0.51 4.01 3.78 3h1iB1 GLY 288 HA3 -0.06 -0.17 0.39 -0.51 4.01 3.66 3h1iB1 SER 289 H -0.13 -0.21 0.22 -0.55 8.46 7.79 3h1iB1 SER 289 HA -0.32 0.24 0.63 -0.75 4.49 4.29 3h1iB1 SER 289 HB2 -0.10 0.13 -0.09 -0.04 3.95 3.84 3h1iB1 SER 289 HB3 -0.11 -0.10 -0.06 -0.04 3.93 3.62 3h1iB1 SER 290 H -0.17 -0.18 0.17 -0.55 8.46 7.74 3h1iB1 SER 290 HA -0.10 -0.09 0.44 -0.75 4.49 3.99 3h1iB1 SER 290 HB2 -0.40 0.18 -0.04 -0.04 3.95 3.66 3h1iB1 SER 290 HB3 -0.05 -0.01 0.05 -0.04 3.93 3.88 3h1iB1 VAL 291 H -0.07 0.05 0.08 -0.55 8.24 7.76 3h1iB1 VAL 291 HA -0.06 0.32 0.68 -0.75 4.13 4.31 3h1iB1 VAL 291 HB -0.03 -0.04 0.02 -0.04 2.12 2.03 3h1iB1 VAL 291 HG13 -0.02 0.03 0.02 -0.04 0.97 0.96 3h1iB1 VAL 291 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.79 3h1iB1 THR 292 H -0.02 -0.06 -0.04 -0.55 8.28 7.61 3h1iB1 THR 292 HA 0.01 0.11 0.36 -0.75 4.39 4.12 3h1iB1 THR 292 HB 0.01 -0.04 -0.04 -0.04 4.32 4.21 3h1iB1 THR 292 HG23 0.02 0.03 0.08 -0.04 1.22 1.31 3h1iB1 SER 293 H 0.00 0.09 -1.07 -0.55 8.46 6.94 3h1iB1 SER 293 HA 0.07 0.19 0.49 -0.75 4.49 4.49 3h1iB1 SER 293 HB2 0.10 -0.15 -0.03 -0.04 3.95 3.83 3h1iB1 SER 293 HB3 0.10 0.20 0.15 -0.04 3.93 4.33 3h1iB1 LYS 294 H 0.05 0.43 -0.01 -0.55 8.42 8.34 3h1iB1 LYS 294 HA 0.03 0.02 0.36 -0.75 4.32 3.97 3h1iB1 LYS 294 HB2 0.03 -0.06 0.26 -0.04 1.87 2.06 3h1iB1 LYS 294 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 3h1iB1 LYS 294 HG2 0.03 0.08 0.21 -0.04 1.46 1.74 3h1iB1 LYS 294 HG3 0.03 0.05 0.14 -0.04 1.46 1.63 3h1iB1 LYS 294 HD2 0.01 0.05 0.09 -0.04 1.69 1.80 3h1iB1 LYS 294 HD3 0.02 -0.06 0.05 -0.04 1.68 1.65 3h1iB1 LYS 294 HE2 0.02 -0.05 0.09 -0.04 2.99 3.01 3h1iB1 LYS 294 HE3 0.02 0.03 0.14 -0.04 2.99 3.13 3h1iB1 LEU 295 H 0.04 0.26 0.06 -0.55 8.37 8.18 3h1iB1 LEU 295 HA -0.02 0.03 0.31 -0.75 4.35 3.92 3h1iB1 LEU 295 HB2 0.00 -0.02 0.18 -0.04 1.64 1.77 3h1iB1 LEU 295 HB3 0.05 0.04 0.18 -0.04 1.64 1.87 3h1iB1 LEU 295 HG -0.05 -0.07 -0.19 -0.04 1.64 1.28 3h1iB1 LEU 295 HD13 -0.23 -0.01 -0.00 -0.04 0.93 0.65 3h1iB1 LEU 295 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.62 3h1iB1 TYR 296 H 0.20 0.17 -0.09 -0.55 8.29 8.01 3h1iB1 TYR 296 HA 0.19 -0.04 0.35 -0.75 4.56 4.30 3h1iB1 TYR 296 HB2 0.05 -0.05 0.18 -0.04 3.06 3.21 3h1iB1 TYR 296 HB3 0.05 0.07 0.23 -0.04 2.98 3.29 3h1iB1 TYR 296 HD2 0.11 -0.03 -0.14 -0.04 7.15 7.05 3h1iB1 TYR 296 HE2 -0.20 -0.03 -0.05 -0.04 6.85 6.53 3h1iB1 GLN 297 H 0.19 0.46 0.04 -0.55 8.47 8.61 3h1iB1 GLN 297 HA 0.14 -0.07 0.39 -0.75 4.36 4.07 3h1iB1 GLN 297 HB2 0.06 0.18 0.19 -0.04 2.15 2.53 3h1iB1 GLN 297 HB3 0.04 -0.11 0.04 -0.04 2.02 1.95 3h1iB1 GLN 297 HG2 -0.00 0.16 0.27 -0.04 2.40 2.79 3h1iB1 GLN 297 HG3 0.00 0.01 0.12 -0.04 2.39 2.48 3h1iB1 GLN 297 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 3h1iB1 GLN 297 HE22 0.02 0.02 0.05 -0.04 7.69 7.73 3h1iB1 GLY 298 H 0.07 0.88 -0.17 -0.55 8.43 8.66 3h1iB1 GLY 298 HA2 0.00 -0.12 0.34 -0.51 4.01 3.73 3h1iB1 GLY 298 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 3h1iB1 VAL 299 H 0.02 0.72 -0.01 -0.55 8.24 8.42 3h1iB1 VAL 299 HA -0.19 -0.04 0.32 -0.75 4.13 3.47 3h1iB1 VAL 299 HB -0.22 0.06 0.11 -0.04 2.12 2.02 3h1iB1 VAL 299 HG13 -0.89 -0.04 -0.13 -0.04 0.97 -0.13 3h1iB1 VAL 299 HG23 -0.12 0.07 -0.09 -0.04 0.95 0.77 3h1iB1 ALA 300 H 0.20 0.48 -0.02 -0.55 8.40 8.51 3h1iB1 ALA 300 HA 0.10 0.03 0.37 -0.75 4.34 4.09 3h1iB1 ALA 300 HB3 0.30 0.01 0.08 -0.04 1.41 1.76 3h1iB1 LYS 301 H 0.01 0.47 -0.29 -0.55 8.42 8.06 3h1iB1 LYS 301 HA 0.00 -0.03 0.31 -0.75 4.32 3.85 3h1iB1 LYS 301 HB2 -0.02 0.20 0.06 -0.04 1.87 2.08 3h1iB1 LYS 301 HB3 -0.01 -0.12 0.11 -0.04 1.79 1.73 3h1iB1 LYS 301 HG2 0.01 -0.10 0.02 -0.04 1.46 1.35 3h1iB1 LYS 301 HG3 0.02 0.31 0.04 -0.04 1.46 1.79 3h1iB1 LYS 301 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.68 3h1iB1 LYS 301 HD3 0.00 -0.08 0.00 -0.04 1.68 1.56 3h1iB1 LYS 301 HE2 0.02 0.04 -0.16 -0.04 2.99 2.85 3h1iB1 LYS 301 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.86 3h1iB1 ALA 302 H -0.10 0.55 -0.56 -0.55 8.40 7.74 3h1iB1 ALA 302 HA -0.06 0.11 0.96 -0.75 4.34 4.60 3h1iB1 ALA 302 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.26 3h1iB1 THR 303 H -0.20 0.45 0.14 -0.55 8.28 8.12 3h1iB1 THR 303 HA -0.20 0.02 0.85 -0.75 4.39 4.31 3h1iB1 THR 303 HB -0.25 -0.06 -0.01 -0.04 4.32 3.96 3h1iB1 THR 303 HG23 -0.41 0.07 -0.17 -0.04 1.22 0.67 3h1iB1 THR 304 H -0.34 -0.03 0.18 -0.55 8.28 7.54 3h1iB1 THR 304 HA -0.04 0.24 0.67 -0.75 4.39 4.50 3h1iB1 THR 304 HB -0.03 -0.00 0.05 -0.04 4.32 4.29 3h1iB1 THR 304 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.13 3h1iB1 GLN 305 H -0.29 -0.10 0.08 -0.55 8.47 7.61 3h1iB1 GLN 305 HA 0.05 0.13 0.51 -0.75 4.36 4.29 3h1iB1 GLN 305 HB2 0.21 -0.08 0.10 -0.04 2.15 2.34 3h1iB1 GLN 305 HB3 0.15 0.06 0.17 -0.04 2.02 2.36 3h1iB1 GLN 305 HG2 0.13 -0.06 0.04 -0.04 2.40 2.47 3h1iB1 GLN 305 HG3 0.31 -0.07 0.06 -0.04 2.39 2.66 3h1iB1 GLN 305 HE21 0.06 0.01 -0.01 -0.04 6.97 6.99 3h1iB1 GLN 305 HE22 0.07 -0.03 -0.06 -0.04 7.69 7.63 3h1iB1 PRO 306 HA 0.07 0.13 0.45 -0.51 4.44 4.58 3h1iB1 PRO 306 HB2 0.06 -0.05 0.01 -0.04 2.28 2.25 3h1iB1 PRO 306 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 3h1iB1 PRO 306 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 3h1iB1 PRO 306 HG3 0.04 0.10 0.08 -0.04 2.03 2.20 3h1iB1 PRO 306 HD2 0.09 0.02 0.20 -0.04 3.68 3.95 3h1iB1 PRO 306 HD3 0.07 0.15 0.21 -0.04 3.65 4.03 3h1iB1 PHE 307 H -0.21 0.28 0.22 -0.55 8.34 8.08 3h1iB1 PHE 307 HA -0.03 0.09 0.44 -0.75 4.62 4.36 3h1iB1 PHE 307 HB2 -0.05 0.03 0.22 -0.04 3.15 3.30 3h1iB1 PHE 307 HB3 -0.02 0.17 -0.22 -0.04 3.06 2.95 3h1iB1 PHE 307 HD2 -0.09 0.04 -0.22 -0.04 7.28 6.96 3h1iB1 PHE 307 HE2 -0.14 0.04 -0.08 -0.04 7.38 7.16 3h1iB1 PHE 307 HZ 0.16 0.02 -0.06 -0.04 7.32 7.40 3h1iB1 ASP 308 H 0.28 0.42 0.24 -0.55 8.40 8.79 3h1iB1 ASP 308 HA -0.60 0.04 0.45 -0.75 4.63 3.76 3h1iB1 ASP 308 HB2 -0.21 0.19 0.01 -0.04 2.71 2.66 3h1iB1 ASP 308 HB3 -0.12 -0.06 -0.03 -0.04 2.70 2.45 3h1iB1 ALA 309 H -0.30 0.24 0.18 -0.55 8.40 7.98 3h1iB1 ALA 309 HA 0.07 0.42 0.93 -0.75 4.34 5.01 3h1iB1 ALA 309 HB3 0.05 0.01 -0.08 -0.04 1.41 1.35 3h1iB1 SER 310 H 0.11 0.39 0.33 -0.55 8.46 8.74 3h1iB1 SER 310 HA 0.05 0.30 0.99 -0.75 4.49 5.07 3h1iB1 SER 310 HB2 0.02 0.00 -0.03 -0.04 3.95 3.90 3h1iB1 SER 310 HB3 0.03 -0.01 0.17 -0.04 3.93 4.09 3h1iB1 ALA 311 H 0.03 0.33 0.25 -0.55 8.40 8.46 3h1iB1 ALA 311 HA -0.01 0.15 0.83 -0.75 4.34 4.56 3h1iB1 ALA 311 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.32 3h1iB1 PHE 312 H -0.00 1.03 0.70 -0.55 8.34 9.52 3h1iB1 PHE 312 HA -0.10 0.04 0.62 -0.75 4.62 4.42 3h1iB1 PHE 312 HB2 -0.02 -0.05 -0.32 -0.04 3.15 2.72 3h1iB1 PHE 312 HB3 -0.15 -0.05 -0.37 -0.04 3.06 2.45 3h1iB1 PHE 312 HD2 -0.03 0.01 -0.25 -0.04 7.28 6.97 3h1iB1 PHE 312 HE2 0.03 -0.01 -0.19 -0.04 7.38 7.18 3h1iB1 PHE 312 HZ 0.14 -0.01 -0.16 -0.04 7.32 7.25 3h1iB1 ASN 313 H -0.54 0.20 0.07 -0.55 8.53 7.72 3h1iB1 ASN 313 HA -0.44 0.20 0.65 -0.75 4.76 4.41 3h1iB1 ASN 313 HB2 -0.17 0.09 -0.19 -0.04 2.88 2.57 3h1iB1 ASN 313 HB3 -0.15 -0.02 -0.04 -0.04 2.79 2.55 3h1iB1 ASN 313 HD21 0.03 -0.02 -0.20 -0.04 7.03 6.80 3h1iB1 ASN 313 HD22 -0.02 -0.01 -0.14 -0.04 7.74 7.53 3h1iB1 VAL 314 H -0.39 0.68 0.25 -0.55 8.24 8.23 3h1iB1 VAL 314 HA -0.33 0.22 1.00 -0.75 4.13 4.27 3h1iB1 VAL 314 HB -0.45 -0.20 0.05 -0.04 2.12 1.48 3h1iB1 VAL 314 HG13 -0.81 0.02 -0.17 -0.04 0.97 -0.03 3h1iB1 VAL 314 HG23 -0.57 0.02 -0.25 -0.04 0.95 0.11 3h1iB1 ASN 315 H -0.26 0.22 0.11 -0.55 8.53 8.05 3h1iB1 ASN 315 HA -0.14 0.33 1.06 -0.75 4.76 5.25 3h1iB1 ASN 315 HB2 -0.04 -0.03 0.05 -0.04 2.88 2.82 3h1iB1 ASN 315 HB3 -0.01 0.02 -0.26 -0.04 2.79 2.50 3h1iB1 ASN 315 HD21 0.00 0.02 -0.19 -0.04 7.03 6.83 3h1iB1 ASN 315 HD22 -0.01 -0.01 -0.11 -0.04 7.74 7.58 3h1iB1 TYR 316 H 0.01 0.75 0.42 -0.55 8.29 8.92 3h1iB1 TYR 316 HA 0.04 0.16 0.86 -0.75 4.56 4.86 3h1iB1 TYR 316 HB2 0.05 0.04 -0.29 -0.04 3.06 2.82 3h1iB1 TYR 316 HB3 0.04 -0.10 -0.03 -0.04 2.98 2.85 3h1iB1 TYR 316 HD2 0.03 0.06 -0.13 -0.04 7.15 7.06 3h1iB1 TYR 316 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.69 3h1iB1 SER 317 H 0.18 0.15 0.13 -0.55 8.46 8.37 3h1iB1 SER 317 HA 0.09 0.05 0.42 -0.75 4.49 4.30 3h1iB1 SER 317 HB2 0.07 0.09 0.13 -0.04 3.95 4.20 3h1iB1 SER 317 HB3 0.09 0.03 0.19 -0.04 3.93 4.20 3h1iB1 ASP 318 H 0.10 0.03 -0.10 -0.55 8.40 7.88 3h1iB1 ASP 318 HA 0.07 0.30 1.06 -0.75 4.63 5.31 3h1iB1 ASP 318 HB2 0.05 0.06 0.22 -0.04 2.71 3.00 3h1iB1 ASP 318 HB3 0.05 0.02 0.03 -0.04 2.70 2.76 3h1iB1 SER 319 H 0.14 0.53 -0.32 -0.55 8.46 8.26 3h1iB1 SER 319 HA 0.09 0.08 0.16 -0.75 4.49 4.07 3h1iB1 SER 319 HB2 0.16 0.39 0.24 -0.04 3.95 4.70 3h1iB1 SER 319 HB3 0.31 -0.15 -0.21 -0.04 3.93 3.84 3h1iB1 GLY 320 H 0.11 0.33 0.20 -0.55 8.43 8.52 3h1iB1 GLY 320 HA2 -0.12 -0.15 0.33 -0.51 4.01 3.56 3h1iB1 GLY 320 HA3 -0.08 0.52 0.72 -0.51 4.01 4.66 3h1iB1 LEU 321 H -0.22 0.27 0.31 -0.55 8.37 8.18 3h1iB1 LEU 321 HA 0.00 0.25 0.98 -0.75 4.35 4.84 3h1iB1 LEU 321 HB2 -0.09 -0.08 -0.04 -0.04 1.64 1.38 3h1iB1 LEU 321 HB3 0.11 0.02 -0.06 -0.04 1.64 1.67 3h1iB1 LEU 321 HG 0.13 -0.08 -0.41 -0.04 1.64 1.24 3h1iB1 LEU 321 HD13 -0.00 -0.00 -0.19 -0.04 0.93 0.69 3h1iB1 LEU 321 HD23 -0.01 0.04 -0.14 -0.04 0.89 0.74 3h1iB1 PHE 322 H 0.13 0.27 0.18 -0.55 8.34 8.38 3h1iB1 PHE 322 HA -0.13 0.17 0.59 -0.75 4.62 4.50 3h1iB1 PHE 322 HB2 -0.46 -0.06 -0.16 -0.04 3.15 2.43 3h1iB1 PHE 322 HB3 -0.13 0.12 -0.04 -0.04 3.06 2.97 3h1iB1 PHE 322 HD2 0.05 -0.05 -0.15 -0.04 7.28 7.09 3h1iB1 PHE 322 HE2 0.09 -0.04 -0.18 -0.04 7.38 7.21 3h1iB1 PHE 322 HZ 0.13 0.02 -0.27 -0.04 7.32 7.16 3h1iB1 GLY 323 H -0.66 0.89 0.39 -0.55 8.43 8.50 3h1iB1 GLY 323 HA2 0.08 0.07 0.45 -0.51 4.01 4.10 3h1iB1 GLY 323 HA3 0.23 0.30 0.79 -0.51 4.01 4.81 3h1iB1 PHE 324 H -0.40 0.41 0.35 -0.55 8.34 8.15 3h1iB1 PHE 324 HA -0.00 0.16 1.23 -0.75 4.62 5.26 3h1iB1 PHE 324 HB2 -0.01 0.01 0.13 -0.04 3.15 3.24 3h1iB1 PHE 324 HB3 -0.08 0.03 -0.02 -0.04 3.06 2.94 3h1iB1 PHE 324 HD2 -0.08 -0.04 -0.12 -0.04 7.28 7.01 3h1iB1 PHE 324 HE2 0.09 -0.01 -0.07 -0.04 7.38 7.35 3h1iB1 PHE 324 HZ 0.06 0.01 -0.09 -0.04 7.32 7.26 3h1iB1 TYR 325 H 0.28 0.40 0.30 -0.55 8.29 8.72 3h1iB1 TYR 325 HA -0.11 0.30 1.06 -0.75 4.56 5.06 3h1iB1 TYR 325 HB2 -0.20 -0.02 -0.16 -0.04 3.06 2.64 3h1iB1 TYR 325 HB3 -0.04 -0.10 0.07 -0.04 2.98 2.88 3h1iB1 TYR 325 HD2 -0.21 0.02 -0.50 -0.04 7.15 6.41 3h1iB1 TYR 325 HE2 -0.11 0.02 -0.15 -0.04 6.85 6.57 3h1iB1 THR 326 H 0.02 0.54 0.26 -0.55 8.28 8.54 3h1iB1 THR 326 HA 0.18 0.30 1.39 -0.75 4.39 5.51 3h1iB1 THR 326 HB 0.07 0.04 -0.10 -0.04 4.32 4.29 3h1iB1 THR 326 HG23 0.25 0.00 -0.21 -0.04 1.22 1.22 3h1iB1 ILE 327 H 0.05 0.78 0.36 -0.55 8.25 8.90 3h1iB1 ILE 327 HA -0.22 0.21 0.85 -0.75 4.18 4.27 3h1iB1 ILE 327 HB -0.10 -0.03 0.10 -0.04 1.89 1.82 3h1iB1 ILE 327 HG12 -0.44 -0.02 -0.17 -0.04 1.49 0.81 3h1iB1 ILE 327 HG13 -0.04 0.02 -0.20 -0.04 1.21 0.94 3h1iB1 ILE 327 HG23 -0.38 -0.01 -0.18 -0.04 0.93 0.32 3h1iB1 ILE 327 HD13 -0.17 -0.01 -0.10 -0.04 0.88 0.56 3h1iB1 SER 328 H -0.02 0.56 0.15 -0.55 8.46 8.60 3h1iB1 SER 328 HA 0.10 0.18 0.71 -0.75 4.49 4.73 3h1iB1 SER 328 HB2 0.09 -0.09 -0.03 -0.04 3.95 3.87 3h1iB1 SER 328 HB3 0.06 0.05 -0.21 -0.04 3.93 3.79 3h1iB1 GLN 329 H 0.12 0.20 0.08 -0.55 8.47 8.33 3h1iB1 GLN 329 HA 0.06 0.22 0.70 -0.75 4.36 4.59 3h1iB1 GLN 329 HB2 0.11 -0.10 0.10 -0.04 2.15 2.21 3h1iB1 GLN 329 HB3 0.02 -0.07 0.15 -0.04 2.02 2.09 3h1iB1 GLN 329 HG2 0.08 0.04 0.00 -0.04 2.40 2.48 3h1iB1 GLN 329 HG3 0.14 0.17 0.03 -0.04 2.39 2.69 3h1iB1 GLN 329 HE21 0.10 0.01 0.05 -0.04 6.97 7.09 3h1iB1 GLN 329 HE22 0.10 0.06 0.04 -0.04 7.69 7.86 3h1iB1 ALA 330 H 0.02 0.34 0.31 -0.55 8.40 8.52 3h1iB1 ALA 330 HA 0.01 0.07 0.36 -0.75 4.34 4.03 3h1iB1 ALA 330 HB3 0.00 0.02 0.19 -0.04 1.41 1.58 3h1iB1 ALA 331 H -0.11 0.08 -0.07 -0.55 8.40 7.75 3h1iB1 ALA 331 HA -0.07 0.15 0.62 -0.75 4.34 4.29 3h1iB1 ALA 331 HB3 -0.23 0.02 0.08 -0.04 1.41 1.23 3h1iB1 HIS 332 H -0.13 0.06 -0.24 -0.55 8.41 7.55 3h1iB1 HIS 332 HA -0.01 0.17 0.66 -0.75 4.63 4.69 3h1iB1 HIS 332 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 3h1iB1 HIS 332 HB3 -0.02 0.05 0.15 -0.04 3.20 3.34 3h1iB1 HIS 332 HD2 -0.00 0.09 -0.04 -0.04 6.97 6.97 3h1iB1 HIS 332 HE1 0.02 0.05 0.04 -0.04 7.75 7.81 3h1iB1 ALA 333 H 0.02 0.22 -0.70 -0.55 8.40 7.39 3h1iB1 ALA 333 HA 0.02 0.05 0.35 -0.75 4.34 4.01 3h1iB1 ALA 333 HB3 0.01 0.03 -0.14 -0.04 1.41 1.27 3h1iB1 GLY 334 H 0.02 0.17 -0.32 -0.55 8.43 7.76 3h1iB1 GLY 334 HA2 0.02 0.11 0.38 -0.51 4.01 4.01 3h1iB1 GLY 334 HA3 0.03 0.09 0.34 -0.51 4.01 3.95 3h1iB1 GLU 335 H 0.02 0.15 -0.02 -0.55 8.60 8.21 3h1iB1 GLU 335 HA -0.01 0.00 0.28 -0.75 4.29 3.81 3h1iB1 GLU 335 HB2 -0.05 0.07 -0.09 -0.04 2.09 1.98 3h1iB1 GLU 335 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 3h1iB1 GLU 335 HG2 0.05 -0.14 0.01 -0.04 2.34 2.22 3h1iB1 GLU 335 HG3 -0.02 0.07 -0.07 -0.04 2.34 2.28 3h1iB1 VAL 336 H -0.03 0.28 -0.57 -0.55 8.24 7.37 3h1iB1 VAL 336 HA -0.18 0.03 0.26 -0.75 4.13 3.48 3h1iB1 VAL 336 HB -0.03 0.06 0.05 -0.04 2.12 2.16 3h1iB1 VAL 336 HG13 -0.09 -0.02 -0.33 -0.04 0.97 0.50 3h1iB1 VAL 336 HG23 -0.15 0.02 -0.00 -0.04 0.95 0.78 3h1iB1 ILE 337 H -0.00 0.60 -0.07 -0.55 8.25 8.23 3h1iB1 ILE 337 HA 0.05 0.03 0.44 -0.75 4.18 3.94 3h1iB1 ILE 337 HB 0.07 0.04 0.02 -0.04 1.89 1.97 3h1iB1 ILE 337 HG12 0.07 -0.11 -0.05 -0.04 1.49 1.35 3h1iB1 ILE 337 HG13 0.02 0.42 0.18 -0.04 1.21 1.79 3h1iB1 ILE 337 HG23 0.28 -0.02 -0.10 -0.04 0.93 1.05 3h1iB1 ILE 337 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 3h1iB1 ARG 338 H -0.00 0.45 -0.13 -0.55 8.46 8.23 3h1iB1 ARG 338 HA 0.02 0.05 0.38 -0.75 4.34 4.04 3h1iB1 ARG 338 HB2 -0.01 0.02 0.04 -0.04 1.90 1.91 3h1iB1 ARG 338 HB3 -0.00 -0.02 -0.06 -0.04 1.80 1.67 3h1iB1 ARG 338 HG2 0.03 0.02 -0.01 -0.04 1.67 1.68 3h1iB1 ARG 338 HG3 0.03 0.04 -0.09 -0.04 1.67 1.61 3h1iB1 ARG 338 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.16 3h1iB1 ARG 338 HD3 0.03 0.06 -0.02 -0.04 3.22 3.26 3h1iB1 ALA 339 H -0.07 0.91 -0.05 -0.55 8.40 8.65 3h1iB1 ALA 339 HA -0.07 -0.05 0.46 -0.75 4.34 3.93 3h1iB1 ALA 339 HB3 -0.10 0.03 0.03 -0.04 1.41 1.33 3h1iB1 ALA 340 H -0.18 0.24 -0.77 -0.55 8.40 7.15 3h1iB1 ALA 340 HA -0.30 0.04 0.42 -0.75 4.34 3.75 3h1iB1 ALA 340 HB3 -0.60 0.08 0.08 -0.04 1.41 0.93 3h1iB1 MET 341 H -0.17 0.36 -0.43 -0.55 8.47 7.68 3h1iB1 MET 341 HA -0.13 0.13 0.65 -0.75 4.52 4.42 3h1iB1 MET 341 HB2 0.00 0.26 0.28 -0.04 2.15 2.66 3h1iB1 MET 341 HB3 0.06 -0.05 0.00 -0.04 2.03 2.01 3h1iB1 MET 341 HG2 0.20 0.04 -0.04 -0.04 2.63 2.79 3h1iB1 MET 341 HG3 0.17 -0.03 -0.00 -0.04 2.56 2.66 3h1iB1 MET 341 HE3 0.21 0.01 -0.03 -0.04 2.10 2.26 3h1iB1 ASN 342 H -0.04 0.47 0.14 -0.55 8.53 8.56 3h1iB1 ASN 342 HA -0.00 0.01 0.38 -0.75 4.76 4.40 3h1iB1 ASN 342 HB2 -0.04 0.10 -0.00 -0.04 2.88 2.90 3h1iB1 ASN 342 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 3h1iB1 ASN 342 HD21 -0.02 -0.04 -0.16 -0.04 7.03 6.77 3h1iB1 ASN 342 HD22 -0.04 0.03 0.04 -0.04 7.74 7.73 3h1iB1 GLN 343 H -0.09 0.30 -0.72 -0.55 8.47 7.41 3h1iB1 GLN 343 HA -0.04 0.02 0.35 -0.75 4.36 3.94 3h1iB1 GLN 343 HB2 -0.07 0.11 0.01 -0.04 2.15 2.16 3h1iB1 GLN 343 HB3 -0.13 0.11 -0.13 -0.04 2.02 1.84 3h1iB1 GLN 343 HG2 -0.04 -0.00 -0.16 -0.04 2.40 2.16 3h1iB1 GLN 343 HG3 -0.04 -0.04 -0.17 -0.04 2.39 2.10 3h1iB1 GLN 343 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 3h1iB1 GLN 343 HE22 -0.00 -0.04 -0.07 -0.04 7.69 7.53 3h1iB1 LEU 344 H -0.09 0.73 -0.27 -0.55 8.37 8.19 3h1iB1 LEU 344 HA -0.06 0.08 0.66 -0.75 4.35 4.28 3h1iB1 LEU 344 HB2 -0.22 0.14 0.16 -0.04 1.64 1.69 3h1iB1 LEU 344 HB3 -0.08 0.01 0.09 -0.04 1.64 1.62 3h1iB1 LEU 344 HG -0.19 -0.00 0.04 -0.04 1.64 1.45 3h1iB1 LEU 344 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 3h1iB1 LEU 344 HD23 -0.98 -0.01 -0.02 -0.04 0.89 -0.16 3h1iB1 LYS 345 H -0.00 0.37 -0.18 -0.55 8.42 8.05 3h1iB1 LYS 345 HA 0.07 0.16 0.62 -0.75 4.32 4.42 3h1iB1 LYS 345 HB2 0.02 0.01 0.19 -0.04 1.87 2.04 3h1iB1 LYS 345 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.73 3h1iB1 LYS 345 HG2 0.11 0.05 -0.03 -0.04 1.46 1.55 3h1iB1 LYS 345 HG3 0.08 0.01 -0.19 -0.04 1.46 1.32 3h1iB1 LYS 345 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 3h1iB1 LYS 345 HD3 0.07 0.07 -0.03 -0.04 1.68 1.75 3h1iB1 LYS 345 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 3h1iB1 LYS 345 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3h1iB1 ALA 346 H 0.00 0.97 0.19 -0.55 8.40 9.02 3h1iB1 ALA 346 HA 0.01 0.02 0.41 -0.75 4.34 4.02 3h1iB1 ALA 346 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3h1iB1 ALA 347 H 0.01 -0.01 -2.07 -0.55 8.40 5.79 3h1iB1 ALA 347 HA 0.01 0.08 0.60 -0.75 4.34 4.27 3h1iB1 ALA 347 HB3 0.00 0.15 -0.07 -0.04 1.41 1.46 3h1iB1 ALA 348 H 0.03 0.66 0.05 -0.55 8.40 8.59 3h1iB1 ALA 348 HA 0.02 0.14 0.71 -0.75 4.34 4.46 3h1iB1 ALA 348 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 3h1iB1 GLN 349 H 0.01 0.12 -0.28 -0.55 8.47 7.78 3h1iB1 GLN 349 HA 0.01 0.21 0.87 -0.75 4.36 4.69 3h1iB1 GLN 349 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 3h1iB1 GLN 349 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 3h1iB1 GLN 349 HG2 0.02 0.05 -0.14 -0.04 2.40 2.29 3h1iB1 GLN 349 HG3 0.02 0.09 -0.21 -0.04 2.39 2.25 3h1iB1 GLN 349 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.89 3h1iB1 GLN 349 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 3h1iB1 GLY 350 H 0.00 0.24 -0.33 -0.55 8.43 7.80 3h1iB1 GLY 350 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 3h1iB1 GLY 350 HA3 -0.00 0.13 0.41 -0.51 4.01 4.04 3h1iB1 GLY 351 H 0.00 0.21 -0.59 -0.55 8.43 7.51 3h1iB1 GLY 351 HA2 0.00 -0.03 0.29 -0.51 4.01 3.77 3h1iB1 GLY 351 HA3 0.00 0.32 0.44 -0.51 4.01 4.26 3h1iB1 VAL 352 H 0.00 0.86 -0.47 -0.55 8.24 8.07 3h1iB1 VAL 352 HA 0.01 0.16 0.98 -0.75 4.13 4.52 3h1iB1 VAL 352 HB -0.00 -0.05 0.06 -0.04 2.12 2.09 3h1iB1 VAL 352 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 3h1iB1 VAL 352 HG23 0.00 0.00 -0.28 -0.04 0.95 0.63 3h1iB1 THR 353 H 0.00 0.19 0.12 -0.55 8.28 8.04 3h1iB1 THR 353 HA -0.00 0.15 0.54 -0.75 4.39 4.33 3h1iB1 THR 353 HB 0.00 -0.15 0.21 -0.04 4.32 4.34 3h1iB1 THR 353 HG23 -0.00 -0.12 0.05 -0.04 1.22 1.12 3h1iB1 GLU 354 H -0.00 0.22 0.23 -0.55 8.60 8.50 3h1iB1 GLU 354 HA -0.00 0.10 0.37 -0.75 4.29 4.01 3h1iB1 GLU 354 HB2 -0.00 0.05 0.20 -0.04 2.09 2.29 3h1iB1 GLU 354 HB3 -0.00 0.01 0.07 -0.04 1.99 2.02 3h1iB1 GLU 354 HG2 -0.01 0.03 0.06 -0.04 2.34 2.39 3h1iB1 GLU 354 HG3 -0.01 0.01 0.14 -0.04 2.34 2.44 3h1iB1 GLU 355 H 0.00 -0.06 -0.77 -0.55 8.60 7.23 3h1iB1 GLU 355 HA -0.00 0.18 0.73 -0.75 4.29 4.44 3h1iB1 GLU 355 HB2 -0.00 0.01 0.02 -0.04 2.09 2.09 3h1iB1 GLU 355 HB3 0.00 0.01 0.05 -0.04 1.99 2.00 3h1iB1 GLU 355 HG2 -0.00 -0.01 -0.12 -0.04 2.34 2.17 3h1iB1 GLU 355 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 3h1iB1 ASP 356 H 0.01 0.12 0.05 -0.55 8.40 8.03 3h1iB1 ASP 356 HA 0.01 0.03 0.40 -0.75 4.63 4.32 3h1iB1 ASP 356 HB2 0.01 0.10 0.08 -0.04 2.71 2.86 3h1iB1 ASP 356 HB3 0.02 0.12 0.17 -0.04 2.70 2.97 3h1iB1 VAL 357 H 0.01 0.22 -0.67 -0.55 8.24 7.25 3h1iB1 VAL 357 HA 0.02 0.10 0.34 -0.75 4.13 3.84 3h1iB1 VAL 357 HB -0.00 0.11 -0.05 -0.04 2.12 2.13 3h1iB1 VAL 357 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.70 3h1iB1 VAL 357 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 3h1iB1 THR 358 H 0.00 0.24 -0.11 -0.55 8.28 7.87 3h1iB1 THR 358 HA -0.00 0.11 0.55 -0.75 4.39 4.30 3h1iB1 THR 358 HB -0.00 -0.04 0.06 -0.04 4.32 4.30 3h1iB1 THR 358 HG23 -0.01 0.01 0.08 -0.04 1.22 1.27 3h1iB1 LYS 359 H 0.00 0.49 -0.23 -0.55 8.42 8.13 3h1iB1 LYS 359 HA -0.01 0.05 0.53 -0.75 4.32 4.14 3h1iB1 LYS 359 HB2 0.01 0.12 0.18 -0.04 1.87 2.14 3h1iB1 LYS 359 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 3h1iB1 LYS 359 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 3h1iB1 LYS 359 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.42 3h1iB1 LYS 359 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 3h1iB1 LYS 359 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 3h1iB1 LYS 359 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3h1iB1 LYS 359 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 3h1iB1 ALA 360 H 0.02 0.64 0.05 -0.55 8.40 8.56 3h1iB1 ALA 360 HA 0.00 -0.03 0.35 -0.75 4.34 3.90 3h1iB1 ALA 360 HB3 0.10 0.05 0.05 -0.04 1.41 1.57 3h1iB1 LYS 361 H 0.00 0.26 -0.73 -0.55 8.42 7.39 3h1iB1 LYS 361 HA 0.00 0.05 0.33 -0.75 4.32 3.95 3h1iB1 LYS 361 HB2 -0.01 0.15 0.10 -0.04 1.87 2.07 3h1iB1 LYS 361 HB3 -0.01 -0.08 -0.04 -0.04 1.79 1.62 3h1iB1 LYS 361 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.38 3h1iB1 LYS 361 HG3 0.01 0.50 0.13 -0.04 1.46 2.05 3h1iB1 LYS 361 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 3h1iB1 LYS 361 HD3 -0.01 -0.09 0.05 -0.04 1.68 1.59 3h1iB1 LYS 361 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.99 3h1iB1 LYS 361 HE3 -0.01 -0.04 -0.11 -0.04 2.99 2.79 3h1iB1 ASN 362 H -0.03 0.45 -0.24 -0.55 8.53 8.16 3h1iB1 ASN 362 HA -0.02 0.04 0.54 -0.75 4.76 4.56 3h1iB1 ASN 362 HB2 -0.03 -0.01 0.14 -0.04 2.88 2.93 3h1iB1 ASN 362 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.76 3h1iB1 ASN 362 HD21 -0.01 0.06 0.12 -0.04 7.03 7.16 3h1iB1 ASN 362 HD22 -0.01 -0.12 -0.00 -0.04 7.74 7.57 3h1iB1 GLN 363 H -0.09 0.52 0.05 -0.55 8.47 8.41 3h1iB1 GLN 363 HA -0.10 -0.04 0.38 -0.75 4.36 3.85 3h1iB1 GLN 363 HB2 -0.31 0.12 0.14 -0.04 2.15 2.06 3h1iB1 GLN 363 HB3 -0.25 -0.00 0.04 -0.04 2.02 1.77 3h1iB1 GLN 363 HG2 -0.05 -0.05 0.04 -0.04 2.40 2.30 3h1iB1 GLN 363 HG3 -0.06 0.09 0.01 -0.04 2.39 2.40 3h1iB1 GLN 363 HE21 0.07 0.02 -0.02 -0.04 6.97 6.99 3h1iB1 GLN 363 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 3h1iB1 LEU 364 H -0.27 0.56 -0.39 -0.55 8.37 7.71 3h1iB1 LEU 364 HA -0.13 -0.01 0.40 -0.75 4.35 3.86 3h1iB1 LEU 364 HB2 0.02 0.05 0.05 -0.04 1.64 1.71 3h1iB1 LEU 364 HB3 -0.01 0.14 0.06 -0.04 1.64 1.79 3h1iB1 LEU 364 HG 0.06 -0.00 -0.19 -0.04 1.64 1.46 3h1iB1 LEU 364 HD13 0.31 -0.02 -0.00 -0.04 0.93 1.17 3h1iB1 LEU 364 HD23 0.14 0.00 -0.15 -0.04 0.89 0.84 3h1iB1 LYS 365 H -0.04 0.42 -0.13 -0.55 8.42 8.11 3h1iB1 LYS 365 HA 0.04 -0.01 0.40 -0.75 4.32 4.00 3h1iB1 LYS 365 HB2 0.00 0.03 0.28 -0.04 1.87 2.14 3h1iB1 LYS 365 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 3h1iB1 LYS 365 HG2 -0.02 -0.07 0.09 -0.04 1.46 1.42 3h1iB1 LYS 365 HG3 -0.02 0.70 0.25 -0.04 1.46 2.35 3h1iB1 LYS 365 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 3h1iB1 LYS 365 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 3h1iB1 LYS 365 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3h1iB1 LYS 365 HE3 -0.01 0.01 -0.20 -0.04 2.99 2.74 3h1iB1 ALA 366 H -0.01 1.12 0.01 -0.55 8.40 8.97 3h1iB1 ALA 366 HA 0.02 -0.04 0.31 -0.75 4.34 3.88 3h1iB1 ALA 366 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 3h1iB1 THR 367 H -0.01 0.66 0.15 -0.55 8.28 8.52 3h1iB1 THR 367 HA 0.02 -0.08 0.35 -0.75 4.39 3.92 3h1iB1 THR 367 HB 0.07 0.07 0.15 -0.04 4.32 4.57 3h1iB1 THR 367 HG23 0.09 -0.01 -0.09 -0.04 1.22 1.16 3h1iB1 TYR 368 H 0.16 0.59 -0.36 -0.55 8.29 8.14 3h1iB1 TYR 368 HA 0.03 -0.07 0.38 -0.75 4.56 4.15 3h1iB1 TYR 368 HB2 0.03 -0.06 0.11 -0.04 3.06 3.09 3h1iB1 TYR 368 HB3 0.01 0.26 0.25 -0.04 2.98 3.46 3h1iB1 TYR 368 HD2 0.01 0.04 -0.01 -0.04 7.15 7.15 3h1iB1 TYR 368 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.74 3h1iB1 LEU 369 H 0.16 0.80 0.12 -0.55 8.37 8.91 3h1iB1 LEU 369 HA -0.25 -0.06 0.34 -0.75 4.35 3.63 3h1iB1 LEU 369 HB2 0.07 0.21 0.20 -0.04 1.64 2.08 3h1iB1 LEU 369 HB3 0.01 -0.12 -0.03 -0.04 1.64 1.46 3h1iB1 LEU 369 HG 0.32 0.01 0.06 -0.04 1.64 1.99 3h1iB1 LEU 369 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.90 3h1iB1 LEU 369 HD23 0.05 -0.03 0.03 -0.04 0.89 0.89 3h1iB1 MET 370 H -0.03 0.56 -0.27 -0.55 8.47 8.18 3h1iB1 MET 370 HA -0.04 0.04 0.59 -0.75 4.52 4.35 3h1iB1 MET 370 HB2 -0.01 0.09 0.08 -0.04 2.15 2.26 3h1iB1 MET 370 HB3 -0.02 -0.08 0.01 -0.04 2.03 1.91 3h1iB1 MET 370 HG2 -0.01 -0.03 -0.06 -0.04 2.63 2.49 3h1iB1 MET 370 HG3 -0.00 0.11 -0.21 -0.04 2.56 2.41 3h1iB1 MET 370 HE3 0.00 -0.01 -0.11 -0.04 2.10 1.93 3h1iB1 SER 371 H -0.07 0.74 0.09 -0.55 8.46 8.68 3h1iB1 SER 371 HA -0.04 -0.07 0.38 -0.75 4.49 4.01 3h1iB1 SER 371 HB2 -0.04 -0.11 0.16 -0.04 3.95 3.92 3h1iB1 SER 371 HB3 -0.02 0.02 0.17 -0.04 3.93 4.05 3h1iB1 VAL 372 H -0.14 0.28 -0.89 -0.55 8.24 6.93 3h1iB1 VAL 372 HA -0.08 0.11 0.64 -0.75 4.13 4.04 3h1iB1 VAL 372 HB -0.11 -0.09 0.04 -0.04 2.12 1.92 3h1iB1 VAL 372 HG13 -0.38 0.09 -0.13 -0.04 0.97 0.50 3h1iB1 VAL 372 HG23 -0.15 0.06 -0.16 -0.04 0.95 0.66 3h1iB1 GLU 373 H -0.05 0.48 -0.11 -0.55 8.60 8.36 3h1iB1 GLU 373 HA -0.02 0.09 0.53 -0.75 4.29 4.13 3h1iB1 GLU 373 HB2 -0.02 -0.06 0.12 -0.04 2.09 2.09 3h1iB1 GLU 373 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 3h1iB1 GLU 373 HG2 -0.02 -0.04 0.09 -0.04 2.34 2.32 3h1iB1 GLU 373 HG3 -0.04 0.26 0.25 -0.04 2.34 2.77 3h1iB1 THR 374 H -0.03 0.15 -0.07 -0.55 8.28 7.78 3h1iB1 THR 374 HA -0.01 0.10 0.49 -0.75 4.39 4.22 3h1iB1 THR 374 HB -0.01 0.01 0.06 -0.04 4.32 4.34 3h1iB1 THR 374 HG23 -0.01 0.04 0.05 -0.04 1.22 1.25 3h1iB1 ALA 375 H -0.00 0.21 0.19 -0.55 8.40 8.25 3h1iB1 ALA 375 HA -0.00 0.07 0.30 -0.75 4.34 3.96 3h1iB1 ALA 375 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3h1iB1 GLN 376 H -0.02 -0.02 -0.61 -0.55 8.47 7.27 3h1iB1 GLN 376 HA -0.02 0.17 0.61 -0.75 4.36 4.36 3h1iB1 GLN 376 HB2 -0.04 0.00 -0.02 -0.04 2.15 2.05 3h1iB1 GLN 376 HB3 -0.06 -0.01 -0.02 -0.04 2.02 1.89 3h1iB1 GLN 376 HG2 -0.16 -0.01 -0.09 -0.04 2.40 2.09 3h1iB1 GLN 376 HG3 -0.19 0.05 -0.05 -0.04 2.39 2.16 3h1iB1 GLN 376 HE21 -0.27 -0.00 -0.08 -0.04 6.97 6.58 3h1iB1 GLN 376 HE22 -0.27 0.00 -0.13 -0.04 7.69 7.25 3h1iB1 GLY 377 H -0.03 0.10 0.03 -0.55 8.43 7.99 3h1iB1 GLY 377 HA2 -0.03 0.01 0.47 -0.51 4.01 3.95 3h1iB1 GLY 377 HA3 -0.04 0.39 0.46 -0.51 4.01 4.32 3h1iB1 LEU 378 H -0.02 0.44 -0.39 -0.55 8.37 7.85 3h1iB1 LEU 378 HA -0.02 0.11 0.55 -0.75 4.35 4.23 3h1iB1 LEU 378 HB2 -0.02 0.30 -0.07 -0.04 1.64 1.81 3h1iB1 LEU 378 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 3h1iB1 LEU 378 HG -0.00 -0.03 -0.37 -0.04 1.64 1.19 3h1iB1 LEU 378 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 3h1iB1 LEU 378 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3h1iB1 LEU 379 H 0.02 0.54 0.01 -0.55 8.37 8.39 3h1iB1 LEU 379 HA 0.05 -0.01 0.32 -0.75 4.35 3.95 3h1iB1 LEU 379 HB2 0.06 -0.00 0.13 -0.04 1.64 1.79 3h1iB1 LEU 379 HB3 0.09 0.10 0.06 -0.04 1.64 1.84 3h1iB1 LEU 379 HG 0.46 -0.06 -0.05 -0.04 1.64 1.95 3h1iB1 LEU 379 HD13 0.12 -0.03 -0.01 -0.04 0.93 0.96 3h1iB1 LEU 379 HD23 0.12 0.05 -0.24 -0.04 0.89 0.77 3h1iB1 ASN 380 H 0.05 0.17 -1.11 -0.55 8.53 7.10 3h1iB1 ASN 380 HA 0.35 0.05 0.59 -0.75 4.76 5.00 3h1iB1 ASN 380 HB2 0.03 0.12 0.04 -0.04 2.88 3.02 3h1iB1 ASN 380 HB3 0.03 0.15 0.06 -0.04 2.79 2.99 3h1iB1 ASN 380 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.88 3h1iB1 ASN 380 HD22 0.03 0.10 -0.12 -0.04 7.74 7.71 3h1iB1 GLU 381 H 0.02 0.43 0.02 -0.55 8.60 8.52 3h1iB1 GLU 381 HA 0.04 0.01 0.46 -0.75 4.29 4.04 3h1iB1 GLU 381 HB2 0.00 0.14 0.16 -0.04 2.09 2.35 3h1iB1 GLU 381 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 3h1iB1 GLU 381 HG2 0.09 0.00 -0.02 -0.04 2.34 2.38 3h1iB1 GLU 381 HG3 0.11 -0.04 0.00 -0.04 2.34 2.37 3h1iB1 ILE 382 H -0.02 0.40 -0.38 -0.55 8.25 7.70 3h1iB1 ILE 382 HA 0.02 0.09 0.54 -0.75 4.18 4.07 3h1iB1 ILE 382 HB -0.07 0.01 0.08 -0.04 1.89 1.87 3h1iB1 ILE 382 HG12 -0.04 -0.01 -0.06 -0.04 1.49 1.33 3h1iB1 ILE 382 HG13 -0.01 0.09 -0.10 -0.04 1.21 1.15 3h1iB1 ILE 382 HG23 -0.10 0.03 -0.15 -0.04 0.93 0.66 3h1iB1 ILE 382 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 3h1iB1 GLY 383 H -0.36 0.39 -0.08 -0.55 8.43 7.84 3h1iB1 GLY 383 HA2 -0.56 0.03 0.33 -0.51 4.01 3.29 3h1iB1 GLY 383 HA3 -1.79 0.10 0.30 -0.51 4.01 2.11 3h1iB1 SER 384 H -0.18 0.58 -0.14 -0.55 8.46 8.17 3h1iB1 SER 384 HA 0.01 -0.00 0.26 -0.75 4.49 4.00 3h1iB1 SER 384 HB2 0.01 0.05 0.03 -0.04 3.95 3.99 3h1iB1 SER 384 HB3 0.04 -0.08 -0.07 -0.04 3.93 3.78 3h1iB1 GLU 385 H -0.05 0.31 -0.55 -0.55 8.60 7.76 3h1iB1 GLU 385 HA 0.00 -0.01 0.63 -0.75 4.29 4.16 3h1iB1 GLU 385 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 3h1iB1 GLU 385 HB3 0.02 0.23 0.17 -0.04 1.99 2.38 3h1iB1 GLU 385 HG2 0.02 0.25 -0.42 -0.04 2.34 2.15 3h1iB1 GLU 385 HG3 0.00 -0.11 -0.05 -0.04 2.34 2.15 3h1iB1 ALA 386 H -0.08 0.66 0.13 -0.55 8.40 8.56 3h1iB1 ALA 386 HA -0.02 -0.08 0.37 -0.75 4.34 3.84 3h1iB1 ALA 386 HB3 -0.10 -0.02 0.05 -0.04 1.41 1.30 3h1iB1 LEU 387 H -0.04 0.02 -1.26 -0.55 8.37 6.54 3h1iB1 LEU 387 HA -0.01 0.24 0.84 -0.75 4.35 4.66 3h1iB1 LEU 387 HB2 -0.04 -0.02 -0.25 -0.04 1.64 1.29 3h1iB1 LEU 387 HB3 0.01 0.04 -0.08 -0.04 1.64 1.56 3h1iB1 LEU 387 HG 0.03 -0.02 -0.16 -0.04 1.64 1.44 3h1iB1 LEU 387 HD13 0.03 0.13 -0.20 -0.04 0.93 0.85 3h1iB1 LEU 387 HD23 0.09 -0.05 -0.26 -0.04 0.89 0.63 3h1iB1 LEU 388 H 0.00 0.23 0.19 -0.55 8.37 8.24 3h1iB1 LEU 388 HA 0.03 0.18 0.74 -0.75 4.35 4.54 3h1iB1 LEU 388 HB2 0.02 0.03 0.20 -0.04 1.64 1.85 3h1iB1 LEU 388 HB3 0.03 -0.08 0.17 -0.04 1.64 1.72 3h1iB1 LEU 388 HG 0.04 0.12 0.08 -0.04 1.64 1.84 3h1iB1 LEU 388 HD13 0.06 -0.03 0.03 -0.04 0.93 0.94 3h1iB1 LEU 388 HD23 0.06 0.01 0.03 -0.04 0.89 0.94 3h1iB1 SER 389 H 0.00 0.16 0.05 -0.55 8.46 8.12 3h1iB1 SER 389 HA 0.01 0.17 0.61 -0.75 4.49 4.53 3h1iB1 SER 389 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 3h1iB1 SER 389 HB3 0.01 0.05 -0.16 -0.04 3.93 3.80 3h1iB1 GLY 390 H 0.00 0.12 0.03 -0.55 8.43 8.03 3h1iB1 GLY 390 HA2 0.00 0.10 0.25 -0.51 4.01 3.85 3h1iB1 GLY 390 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 3h1iB1 THR 391 H 0.01 -0.00 -0.41 -0.55 8.28 7.33 3h1iB1 THR 391 HA 0.03 0.27 0.77 -0.75 4.39 4.70 3h1iB1 THR 391 HB 0.01 -0.18 0.03 -0.04 4.32 4.14 3h1iB1 THR 391 HG23 0.01 0.10 -0.25 -0.04 1.22 1.04 3h1iB1 HIS 392 H 0.05 0.14 -0.08 -0.55 8.41 7.98 3h1iB1 HIS 392 HA -0.01 0.12 0.55 -0.75 4.63 4.53 3h1iB1 HIS 392 HB2 -0.03 0.15 -0.09 -0.04 3.26 3.25 3h1iB1 HIS 392 HB3 -0.02 -0.03 -0.01 -0.04 3.20 3.09 3h1iB1 HIS 392 HD2 -0.00 0.05 -0.04 -0.04 6.97 6.93 3h1iB1 HIS 392 HE1 0.01 -0.11 -0.02 -0.04 7.75 7.59 3h1iB1 THR 393 H -0.12 0.14 0.01 -0.55 8.28 7.76 3h1iB1 THR 393 HA -0.14 -0.02 0.43 -0.75 4.39 3.91 3h1iB1 THR 393 HB -0.12 0.05 0.07 -0.04 4.32 4.29 3h1iB1 THR 393 HG23 -0.10 0.04 -0.07 -0.04 1.22 1.05 3h1iB1 ALA 394 H -0.14 0.03 0.26 -0.55 8.40 8.00 3h1iB1 ALA 394 HA -0.20 0.25 0.50 -0.75 4.34 4.14 3h1iB1 ALA 394 HB3 -0.03 -0.01 0.19 -0.04 1.41 1.52 3h1iB1 PRO 395 HA 0.07 0.13 0.36 -0.51 4.44 4.48 3h1iB1 PRO 395 HB2 0.12 0.05 0.02 -0.04 2.28 2.43 3h1iB1 PRO 395 HB3 0.16 0.10 0.10 -0.04 2.02 2.34 3h1iB1 PRO 395 HG2 0.05 -0.02 0.02 -0.04 2.03 2.04 3h1iB1 PRO 395 HG3 0.08 0.09 0.06 -0.04 2.03 2.22 3h1iB1 PRO 395 HD2 0.05 0.04 0.25 -0.04 3.68 3.98 3h1iB1 PRO 395 HD3 0.10 0.23 0.19 -0.04 3.65 4.14 3h1iB1 SER 396 H -0.01 -0.01 -0.58 -0.55 8.46 7.32 3h1iB1 SER 396 HA -0.01 0.17 0.54 -0.75 4.49 4.44 3h1iB1 SER 396 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 3h1iB1 SER 396 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 3h1iB1 VAL 397 H -0.05 0.07 -0.05 -0.55 8.24 7.67 3h1iB1 VAL 397 HA -0.04 0.05 0.37 -0.75 4.13 3.75 3h1iB1 VAL 397 HB -0.08 0.07 0.13 -0.04 2.12 2.20 3h1iB1 VAL 397 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 3h1iB1 VAL 397 HG23 -0.05 -0.01 0.13 -0.04 0.95 0.99 3h1iB1 VAL 398 H -0.10 0.47 -0.19 -0.55 8.24 7.87 3h1iB1 VAL 398 HA -0.13 -0.01 0.22 -0.75 4.13 3.46 3h1iB1 VAL 398 HB -0.21 0.02 -0.04 -0.04 2.12 1.85 3h1iB1 VAL 398 HG13 -0.33 -0.01 -0.19 -0.04 0.97 0.40 3h1iB1 VAL 398 HG23 -0.45 0.00 -0.08 -0.04 0.95 0.38 3h1iB1 ALA 399 H -0.09 0.16 -0.88 -0.55 8.40 7.05 3h1iB1 ALA 399 HA -0.08 0.02 0.37 -0.75 4.34 3.89 3h1iB1 ALA 399 HB3 -0.03 0.09 0.16 -0.04 1.41 1.58 3h1iB1 GLN 400 H -0.05 0.38 0.01 -0.55 8.47 8.27 3h1iB1 GLN 400 HA -0.03 -0.01 0.35 -0.75 4.36 3.91 3h1iB1 GLN 400 HB2 -0.04 0.14 0.26 -0.04 2.15 2.47 3h1iB1 GLN 400 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.92 3h1iB1 GLN 400 HG2 -0.02 -0.02 0.04 -0.04 2.40 2.35 3h1iB1 GLN 400 HG3 -0.03 0.06 0.07 -0.04 2.39 2.46 3h1iB1 GLN 400 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 3h1iB1 GLN 400 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 3h1iB1 LYS 401 H -0.05 0.31 -0.05 -0.55 8.42 8.08 3h1iB1 LYS 401 HA -0.03 -0.03 0.25 -0.75 4.32 3.76 3h1iB1 LYS 401 HB2 -0.05 0.10 -0.08 -0.04 1.87 1.79 3h1iB1 LYS 401 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 3h1iB1 LYS 401 HG2 -0.05 0.19 -0.06 -0.04 1.46 1.50 3h1iB1 LYS 401 HG3 -0.05 -0.03 -0.06 -0.04 1.46 1.28 3h1iB1 LYS 401 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 3h1iB1 LYS 401 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 3h1iB1 LYS 401 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 3h1iB1 LYS 401 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3h1iB1 ILE 402 H -0.05 0.37 -0.90 -0.55 8.25 7.11 3h1iB1 ILE 402 HA -0.03 0.02 0.56 -0.75 4.18 3.98 3h1iB1 ILE 402 HB -0.05 0.15 0.26 -0.04 1.89 2.21 3h1iB1 ILE 402 HG12 -0.07 -0.12 -0.04 -0.04 1.49 1.22 3h1iB1 ILE 402 HG13 -0.11 0.51 0.10 -0.04 1.21 1.67 3h1iB1 ILE 402 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.77 3h1iB1 ILE 402 HD13 -0.15 -0.06 -0.11 -0.04 0.88 0.52 3h1iB1 ASP 403 H -0.03 0.47 0.21 -0.55 8.40 8.51 3h1iB1 ASP 403 HA -0.01 0.08 0.55 -0.75 4.63 4.49 3h1iB1 ASP 403 HB2 -0.01 -0.06 0.14 -0.04 2.71 2.73 3h1iB1 ASP 403 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.74 3h1iB1 SER 404 H -0.02 0.31 -0.73 -0.55 8.46 7.47 3h1iB1 SER 404 HA -0.02 0.07 0.53 -0.75 4.49 4.32 3h1iB1 SER 404 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.88 3h1iB1 SER 404 HB3 -0.02 -0.01 -0.13 -0.04 3.93 3.73 3h1iB1 VAL 405 H -0.02 0.22 -0.75 -0.55 8.24 7.14 3h1iB1 VAL 405 HA -0.03 0.02 0.70 -0.75 4.13 4.07 3h1iB1 VAL 405 HB -0.01 0.06 0.08 -0.04 2.12 2.20 3h1iB1 VAL 405 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.70 3h1iB1 VAL 405 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.86 3h1iB1 THR 406 H -0.03 0.09 0.13 -0.55 8.28 7.92 3h1iB1 THR 406 HA -0.02 0.23 0.55 -0.75 4.39 4.39 3h1iB1 THR 406 HB -0.02 -0.03 0.13 -0.04 4.32 4.36 3h1iB1 THR 406 HG23 -0.02 0.07 0.02 -0.04 1.22 1.25 3h1iB1 SER 407 H -0.02 0.20 0.16 -0.55 8.46 8.25 3h1iB1 SER 407 HA -0.02 0.12 0.32 -0.75 4.49 4.16 3h1iB1 SER 407 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 3h1iB1 SER 407 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.94 3h1iB1 ALA 408 H -0.03 0.01 -0.34 -0.55 8.40 7.50 3h1iB1 ALA 408 HA -0.03 0.12 0.38 -0.75 4.34 4.05 3h1iB1 ALA 408 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 3h1iB1 ASP 409 H -0.05 0.05 -0.05 -0.55 8.40 7.80 3h1iB1 ASP 409 HA -0.10 0.02 0.32 -0.75 4.63 4.12 3h1iB1 ASP 409 HB2 -0.07 0.18 0.05 -0.04 2.71 2.83 3h1iB1 ASP 409 HB3 -0.11 0.03 0.05 -0.04 2.70 2.63 3h1iB1 VAL 410 H -0.07 0.26 -0.91 -0.55 8.24 6.98 3h1iB1 VAL 410 HA -0.12 0.05 0.48 -0.75 4.13 3.78 3h1iB1 VAL 410 HB -0.03 0.21 0.13 -0.04 2.12 2.39 3h1iB1 VAL 410 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 3h1iB1 VAL 410 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.78 3h1iB1 VAL 411 H -0.04 0.43 0.24 -0.55 8.24 8.32 3h1iB1 VAL 411 HA -0.02 0.18 0.39 -0.75 4.13 3.93 3h1iB1 VAL 411 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 3h1iB1 VAL 411 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.81 3h1iB1 VAL 411 HG23 -0.01 0.06 0.05 -0.04 0.95 1.00 3h1iB1 ASN 412 H -0.08 0.61 -0.57 -0.55 8.53 7.94 3h1iB1 ASN 412 HA -0.04 0.06 0.49 -0.75 4.76 4.52 3h1iB1 ASN 412 HB2 -0.11 0.01 -0.05 -0.04 2.88 2.69 3h1iB1 ASN 412 HB3 -0.09 -0.00 -0.08 -0.04 2.79 2.57 3h1iB1 ASN 412 HD21 -0.04 -0.02 -0.13 -0.04 7.03 6.80 3h1iB1 ASN 412 HD22 -0.06 -0.08 -0.30 -0.04 7.74 7.25 3h1iB1 ALA 413 H -0.24 0.78 0.12 -0.55 8.40 8.52 3h1iB1 ALA 413 HA -0.54 -0.04 0.37 -0.75 4.34 3.38 3h1iB1 ALA 413 HB3 -0.84 0.01 0.09 -0.04 1.41 0.63 3h1iB1 ALA 414 H -0.10 0.64 -0.53 -0.55 8.40 7.87 3h1iB1 ALA 414 HA 0.06 -0.01 0.29 -0.75 4.34 3.93 3h1iB1 ALA 414 HB3 0.01 0.05 -0.04 -0.04 1.41 1.40 3h1iB1 LYS 415 H 0.00 0.42 -0.06 -0.55 8.42 8.23 3h1iB1 LYS 415 HA 0.08 0.03 0.65 -0.75 4.32 4.32 3h1iB1 LYS 415 HB2 0.00 0.05 0.28 -0.04 1.87 2.17 3h1iB1 LYS 415 HB3 0.02 -0.10 0.00 -0.04 1.79 1.68 3h1iB1 LYS 415 HG2 0.03 -0.06 0.09 -0.04 1.46 1.48 3h1iB1 LYS 415 HG3 0.01 0.28 0.20 -0.04 1.46 1.92 3h1iB1 LYS 415 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.61 3h1iB1 LYS 415 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 3h1iB1 LYS 415 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3h1iB1 LYS 415 HE3 0.00 0.11 0.06 -0.04 2.99 3.13 3h1iB1 LYS 416 H 0.03 0.60 -0.00 -0.55 8.42 8.49 3h1iB1 LYS 416 HA 0.05 -0.09 0.32 -0.75 4.32 3.85 3h1iB1 LYS 416 HB2 0.04 -0.10 0.07 -0.04 1.87 1.83 3h1iB1 LYS 416 HB3 0.17 0.21 0.07 -0.04 1.79 2.20 3h1iB1 LYS 416 HG2 0.14 0.13 -0.04 -0.04 1.46 1.64 3h1iB1 LYS 416 HG3 0.06 -0.10 0.11 -0.04 1.46 1.49 3h1iB1 LYS 416 HD2 0.12 -0.11 -0.01 -0.04 1.69 1.65 3h1iB1 LYS 416 HD3 0.49 0.01 -0.03 -0.04 1.68 2.11 3h1iB1 LYS 416 HE2 0.08 0.21 -0.03 -0.04 2.99 3.21 3h1iB1 LYS 416 HE3 0.06 -0.10 0.01 -0.04 2.99 2.92 3h1iB1 PHE 417 H 0.26 0.19 -1.02 -0.55 8.34 7.22 3h1iB1 PHE 417 HA 0.11 0.09 0.58 -0.75 4.62 4.65 3h1iB1 PHE 417 HB2 0.21 -0.03 -0.03 -0.04 3.15 3.26 3h1iB1 PHE 417 HB3 0.16 0.22 0.09 -0.04 3.06 3.49 3h1iB1 PHE 417 HD2 0.30 0.03 -0.26 -0.04 7.28 7.30 3h1iB1 PHE 417 HE2 0.18 -0.00 0.09 -0.04 7.38 7.61 3h1iB1 PHE 417 HZ 0.23 -0.03 -0.08 -0.04 7.32 7.40 3h1iB1 VAL 418 H 0.29 0.28 0.12 -0.55 8.24 8.39 3h1iB1 VAL 418 HA 0.19 0.04 0.38 -0.75 4.13 3.98 3h1iB1 VAL 418 HB 0.11 -0.02 0.10 -0.04 2.12 2.27 3h1iB1 VAL 418 HG13 0.10 -0.03 0.06 -0.04 0.97 1.05 3h1iB1 VAL 418 HG23 0.23 0.05 0.10 -0.04 0.95 1.30 3h1iB1 SER 419 H 0.04 0.30 -0.49 -0.55 8.46 7.76 3h1iB1 SER 419 HA -0.01 0.07 0.69 -0.75 4.49 4.48 3h1iB1 SER 419 HB2 -0.01 -0.09 -0.04 -0.04 3.95 3.77 3h1iB1 SER 419 HB3 0.01 -0.05 -0.03 -0.04 3.93 3.82 3h1iB1 GLY 420 H -0.05 0.15 0.01 -0.55 8.43 8.00 3h1iB1 GLY 420 HA2 -0.11 -0.10 0.33 -0.51 4.01 3.62 3h1iB1 GLY 420 HA3 -0.13 0.07 0.36 -0.51 4.01 3.80 3h1iB1 LYS 421 H -0.26 -0.00 0.19 -0.55 8.42 7.79 3h1iB1 LYS 421 HA -0.13 0.11 0.63 -0.75 4.32 4.18 3h1iB1 LYS 421 HB2 -0.19 -0.06 0.16 -0.04 1.87 1.74 3h1iB1 LYS 421 HB3 -0.35 -0.05 0.10 -0.04 1.79 1.45 3h1iB1 LYS 421 HG2 -0.08 0.11 0.03 -0.04 1.46 1.49 3h1iB1 LYS 421 HG3 -0.08 -0.03 0.12 -0.04 1.46 1.42 3h1iB1 LYS 421 HD2 -0.05 -0.10 0.07 -0.04 1.69 1.57 3h1iB1 LYS 421 HD3 -0.04 0.13 0.09 -0.04 1.68 1.81 3h1iB1 LYS 421 HE2 -0.04 0.21 0.14 -0.04 2.99 3.26 3h1iB1 LYS 421 HE3 -0.01 -0.10 0.07 -0.04 2.99 2.91 3h1iB1 LYS 422 H -0.10 0.11 0.22 -0.55 8.42 8.09 3h1iB1 LYS 422 HA -0.09 0.26 1.01 -0.75 4.32 4.74 3h1iB1 LYS 422 HB2 -0.09 -0.10 0.07 -0.04 1.87 1.71 3h1iB1 LYS 422 HB3 -0.13 0.01 0.02 -0.04 1.79 1.64 3h1iB1 LYS 422 HG2 -0.47 0.04 -0.15 -0.04 1.46 0.84 3h1iB1 LYS 422 HG3 -0.22 0.12 -0.19 -0.04 1.46 1.13 3h1iB1 LYS 422 HD2 -0.06 -0.09 0.03 -0.04 1.69 1.52 3h1iB1 LYS 422 HD3 -0.04 -0.09 -0.04 -0.04 1.68 1.47 3h1iB1 LYS 422 HE2 -0.11 -0.01 -0.04 -0.04 2.99 2.78 3h1iB1 LYS 422 HE3 -0.10 0.25 -0.07 -0.04 2.99 3.02 3h1iB1 SER 423 H -0.03 0.68 0.39 -0.55 8.46 8.95 3h1iB1 SER 423 HA -0.15 0.20 0.73 -0.75 4.49 4.52 3h1iB1 SER 423 HB2 -0.08 -0.11 0.01 -0.04 3.95 3.74 3h1iB1 SER 423 HB3 -0.15 0.12 -0.09 -0.04 3.93 3.77 3h1iB1 MET 424 H -0.17 0.52 0.33 -0.55 8.47 8.61 3h1iB1 MET 424 HA -0.15 0.34 1.12 -0.75 4.52 5.08 3h1iB1 MET 424 HB2 -0.10 0.04 -0.12 -0.04 2.15 1.93 3h1iB1 MET 424 HB3 -0.12 -0.13 0.08 -0.04 2.03 1.81 3h1iB1 MET 424 HG2 -0.14 0.07 -0.06 -0.04 2.63 2.46 3h1iB1 MET 424 HG3 -0.13 0.02 0.02 -0.04 2.56 2.43 3h1iB1 MET 424 HE3 -0.06 -0.00 -0.11 -0.04 2.10 1.89 3h1iB1 ALA 425 H -0.19 0.53 0.43 -0.55 8.40 8.63 3h1iB1 ALA 425 HA -0.12 0.25 0.89 -0.75 4.34 4.61 3h1iB1 ALA 425 HB3 -0.14 -0.04 0.03 -0.04 1.41 1.22 3h1iB1 ALA 426 H -0.10 0.34 0.29 -0.55 8.40 8.38 3h1iB1 ALA 426 HA -0.14 0.10 0.38 -0.75 4.34 3.93 3h1iB1 ALA 426 HB3 -0.12 0.04 -0.00 -0.04 1.41 1.29 3h1iB1 SER 427 H -0.05 0.39 0.14 -0.55 8.46 8.39 3h1iB1 SER 427 HA -0.04 0.08 0.60 -0.75 4.49 4.38 3h1iB1 SER 427 HB2 -0.06 0.07 0.06 -0.04 3.95 3.98 3h1iB1 SER 427 HB3 -0.06 0.09 -0.05 -0.04 3.93 3.87 3h1iB1 GLY 428 H -0.01 0.28 0.19 -0.55 8.43 8.34 3h1iB1 GLY 428 HA2 0.04 0.03 0.28 -0.51 4.01 3.86 3h1iB1 GLY 428 HA3 0.03 0.25 0.44 -0.51 4.01 4.21 3h1iB1 ASP 429 H 0.07 0.58 -0.11 -0.55 8.40 8.38 3h1iB1 ASP 429 HA 0.02 -0.04 0.51 -0.75 4.63 4.37 3h1iB1 ASP 429 HB2 0.04 0.04 -0.03 -0.04 2.71 2.72 3h1iB1 ASP 429 HB3 0.03 0.05 0.15 -0.04 2.70 2.88 3h1iB1 LEU 430 H -0.01 0.50 0.28 -0.55 8.37 8.60 3h1iB1 LEU 430 HA -0.02 0.07 0.31 -0.75 4.35 3.96 3h1iB1 LEU 430 HB2 -0.06 0.03 0.09 -0.04 1.64 1.66 3h1iB1 LEU 430 HB3 -0.08 0.05 0.04 -0.04 1.64 1.61 3h1iB1 LEU 430 HG -0.03 0.17 0.11 -0.04 1.64 1.85 3h1iB1 LEU 430 HD13 -0.10 0.01 -0.20 -0.04 0.93 0.60 3h1iB1 LEU 430 HD23 -0.03 -0.07 -0.32 -0.04 0.89 0.42 3h1iB1 GLY 431 H 0.00 0.46 -0.51 -0.55 8.43 7.84 3h1iB1 GLY 431 HA2 0.02 0.10 0.40 -0.51 4.01 4.03 3h1iB1 GLY 431 HA3 0.01 -0.00 0.26 -0.51 4.01 3.77 3h1iB1 SER 432 H 0.00 0.12 -0.06 -0.55 8.46 7.98 3h1iB1 SER 432 HA 0.03 0.24 0.85 -0.75 4.49 4.85 3h1iB1 SER 432 HB2 -0.00 0.17 0.19 -0.04 3.95 4.26 3h1iB1 SER 432 HB3 0.01 -0.00 0.21 -0.04 3.93 4.11 3h1iB1 THR 433 H -0.00 -0.04 -0.40 -0.55 8.28 7.29 3h1iB1 THR 433 HA 0.00 0.09 0.27 -0.75 4.39 3.99 3h1iB1 THR 433 HB -0.08 0.03 -0.07 -0.04 4.32 4.16 3h1iB1 THR 433 HG23 -0.06 0.06 -0.10 -0.04 1.22 1.08 3h1iB1 PRO 434 HA 0.19 0.16 0.74 -0.51 4.44 5.02 3h1iB1 PRO 434 HB2 0.10 0.08 -0.10 -0.04 2.28 2.32 3h1iB1 PRO 434 HB3 0.08 0.03 -0.04 -0.04 2.02 2.05 3h1iB1 PRO 434 HG2 0.04 0.02 -0.12 -0.04 2.03 1.92 3h1iB1 PRO 434 HG3 0.05 0.03 -0.04 -0.04 2.03 2.03 3h1iB1 PRO 434 HD2 0.01 0.07 0.09 -0.04 3.68 3.80 3h1iB1 PRO 434 HD3 0.03 0.13 0.08 -0.04 3.65 3.85 3h1iB1 PHE 435 H 0.46 0.14 0.04 -0.55 8.34 8.42 3h1iB1 PHE 435 HA -0.02 0.14 0.55 -0.75 4.62 4.54 3h1iB1 PHE 435 HB2 -0.01 0.03 -0.06 -0.04 3.15 3.07 3h1iB1 PHE 435 HB3 -0.02 -0.05 -0.03 -0.04 3.06 2.92 3h1iB1 PHE 435 HD2 -0.01 -0.04 -0.02 -0.04 7.28 7.17 3h1iB1 PHE 435 HE2 -0.00 0.04 -0.04 -0.04 7.38 7.34 3h1iB1 PHE 435 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 3h1iB1 LEU 436 H 0.05 0.16 0.06 -0.55 8.37 8.09 3h1iB1 LEU 436 HA 0.03 0.10 0.22 -0.75 4.35 3.94 3h1iB1 LEU 436 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.59 3h1iB1 LEU 436 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.59 3h1iB1 LEU 436 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 3h1iB1 LEU 436 HD13 -0.05 -0.02 -0.24 -0.04 0.93 0.58 3h1iB1 LEU 436 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 3h1iB1 ASP 437 H 0.10 0.02 -0.46 -0.55 8.40 7.51 3h1iB1 ASP 437 HA 0.02 0.22 0.75 -0.75 4.63 4.87 3h1iB1 ASP 437 HB2 0.01 0.03 0.17 -0.04 2.71 2.87 3h1iB1 ASP 437 HB3 0.02 0.03 0.05 -0.04 2.70 2.75 3h1iB1 GLU 438 H 0.06 0.34 -0.50 -0.55 8.60 7.96 3h1iB1 GLU 438 HA 0.03 0.12 0.63 -0.75 4.29 4.31 3h1iB1 GLU 438 HB2 0.11 0.15 -0.02 -0.04 2.09 2.28 3h1iB1 GLU 438 HB3 0.06 -0.04 0.13 -0.04 1.99 2.10 3h1iB1 GLU 438 HG2 0.00 0.11 -0.00 -0.04 2.34 2.41 3h1iB1 GLU 438 HG3 0.09 -0.10 -0.35 -0.04 2.34 1.93 3h1iB1 LEU 439 H 0.05 0.25 -0.01 -0.55 8.37 8.11 3h1iB1 LEU 439 HA 0.05 0.20 0.69 -0.75 4.35 4.54 3h1iB1 LEU 439 HB2 0.07 0.14 0.09 -0.04 1.64 1.90 3h1iB1 LEU 439 HB3 0.10 0.00 0.03 -0.04 1.64 1.73 3h1iB1 LEU 439 HG 0.07 0.00 -0.22 -0.04 1.64 1.45 3h1iB1 LEU 439 HD13 0.13 0.01 -0.13 -0.04 0.93 0.90 3h1iB1 LEU 439 HD23 0.07 0.03 -0.35 -0.04 0.89 0.61