============================================================================= 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 1 1.000 12.569 64.804 138.976 -99.200 -91.000 PHE 4 1.000 18.723 64.471 137.360 -99.200 -91.000 PHE 13 1.000 28.969 74.850 119.357 -99.200 -91.000 TYR 33 0.840 44.422 44.159 94.160 -99.200 -91.000 PHE 36 1.000 47.816 39.238 95.268 -99.200 -91.000 TYR 37 0.840 40.455 40.907 91.804 -99.200 -91.000 PHE 38 1.000 41.310 40.046 86.487 -99.200 -91.000 HIS 45 0.900 45.014 30.723 81.125 -99.200 -91.000 PHE 53 1.000 40.952 45.107 89.400 -99.200 -91.000 TYR 66 0.840 48.717 50.739 104.594 -99.200 -91.000 TYR 68 0.840 42.417 39.398 107.972 -99.200 -91.000 PHE 83 1.000 30.392 37.730 91.120 -99.200 -91.000 TRP 115 1.040 41.083 62.172 126.419 -99.200 -91.000 TRP6 115 1.020 40.129 60.437 127.703 -99.200 -91.000 HIS 124 0.900 28.123 58.333 127.026 -99.200 -91.000 PHE 127 1.000 33.285 48.625 116.306 -99.200 -91.000 PHE 140 1.000 30.566 41.949 125.488 -99.200 -91.000 HIS 149 0.900 35.916 51.863 134.758 -99.200 -91.000 PHE 158 1.000 27.421 46.814 114.683 -99.200 -91.000 HIS 160 0.900 23.733 52.837 110.391 -99.200 -91.000 PHE 163 1.000 24.905 56.451 105.678 -99.200 -91.000 PHE 196 1.000 39.860 39.207 97.262 -99.200 -91.000 HIS 203 0.900 27.132 40.059 88.651 -99.200 -91.000 PHE 213 1.000 34.401 49.210 97.871 -99.200 -91.000 PHE 235 1.000 39.698 69.376 112.981 -99.200 -91.000 TRP 239 1.040 23.133 72.668 111.564 -99.200 -91.000 TRP6 239 1.020 23.102 71.844 109.345 -99.200 -91.000 PHE 263 1.000 31.227 45.878 96.103 -99.200 -91.000 PHE 285 1.000 29.278 75.670 106.018 -99.200 -91.000 PHE 288 1.000 26.991 78.061 111.340 -99.200 -91.000 TRP 293 1.040 29.907 76.702 98.390 -99.200 -91.000 TRP6 293 1.020 28.657 77.508 100.236 -99.200 -91.000 PHE 297 1.000 38.006 72.940 108.757 -99.200 -91.000 TRP 298 1.040 35.503 72.483 101.137 -99.200 -91.000 TRP6 298 1.020 33.481 71.575 100.322 -99.200 -91.000 HIS 301 0.900 33.495 57.822 101.678 -99.200 -91.000 HIS 327 0.900 48.828 62.612 101.830 -99.200 -91.000 TYR 332 0.840 46.205 55.835 104.928 -99.200 -91.000 HIS 341 0.900 35.827 59.302 111.734 -99.200 -91.000 PHE 342 1.000 42.824 56.255 108.432 -99.200 -91.000 PHE 369 1.000 29.169 67.902 102.129 -99.200 -91.000 PHE 371 1.000 29.711 62.619 99.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xesA1 PHE 6 HA 0.07 0.00 0.21 -0.75 4.62 4.14 1xesA1 PHE 6 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 1xesA1 PHE 6 HB3 -0.02 0.02 -0.02 -0.04 3.06 3.01 1xesA1 PHE 6 HD2 -0.18 -0.01 0.03 -0.04 7.28 7.08 1xesA1 PHE 6 HE2 -0.19 0.02 0.01 -0.04 7.38 7.18 1xesA1 PHE 6 HZ -0.12 0.02 0.01 -0.04 7.32 7.19 1xesA1 GLU 7 H 0.15 0.25 0.13 -0.55 8.60 8.58 1xesA1 GLU 7 HA 0.12 0.09 0.45 -0.75 4.29 4.20 1xesA1 GLY 8 H 0.07 0.14 -0.03 -0.55 8.43 8.07 1xesA1 GLY 8 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 1xesA1 GLY 8 HA3 0.04 0.06 0.26 -0.51 4.01 3.86 1xesA1 PHE 9 H 0.20 0.01 -0.67 -0.55 8.34 7.32 1xesA1 PHE 9 HA -0.02 0.05 0.35 -0.75 4.62 4.25 1xesA1 PHE 9 HB2 -0.11 -0.06 0.07 -0.04 3.15 3.01 1xesA1 PHE 9 HB3 0.07 0.24 0.17 -0.04 3.06 3.49 1xesA1 PHE 9 HD2 -0.01 0.01 -0.15 -0.04 7.28 7.08 1xesA1 PHE 9 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1xesA1 PHE 9 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 1xesA1 ARG 10 H 0.26 0.53 -0.01 -0.55 8.46 8.68 1xesA1 ARG 10 HA 0.17 0.04 0.44 -0.75 4.34 4.24 1xesA1 ARG 10 HB2 0.18 -0.02 0.14 -0.04 1.90 2.15 1xesA1 ARG 10 HB3 0.11 0.07 0.16 -0.04 1.80 2.10 1xesA1 ARG 10 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.64 1xesA1 ARG 10 HG3 0.05 0.04 -0.12 -0.04 1.67 1.61 1xesA1 ARG 10 HD2 0.12 -0.04 0.04 -0.04 3.22 3.30 1xesA1 ARG 10 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 1xesA1 LYS 11 H 0.05 0.34 -0.18 -0.55 8.42 8.07 1xesA1 LYS 11 HA -0.00 0.07 0.43 -0.75 4.32 4.07 1xesA1 LYS 11 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 1xesA1 LYS 11 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.76 1xesA1 LYS 11 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1xesA1 LYS 11 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 1xesA1 LYS 11 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.53 1xesA1 LYS 11 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1xesA1 LYS 11 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1xesA1 LYS 11 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 1xesA1 LEU 12 H -0.07 0.41 -0.18 -0.55 8.37 7.99 1xesA1 LEU 12 HA -0.06 0.10 0.62 -0.75 4.35 4.25 1xesA1 LEU 12 HB2 -0.17 0.04 0.12 -0.04 1.64 1.59 1xesA1 LEU 12 HB3 -0.12 -0.04 0.04 -0.04 1.64 1.48 1xesA1 LEU 12 HG -0.05 0.05 0.03 -0.04 1.64 1.64 1xesA1 LEU 12 HD13 -0.06 -0.04 -0.02 -0.04 0.93 0.77 1xesA1 LEU 12 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 1xesA1 GLN 13 H -0.17 0.35 -0.15 -0.55 8.47 7.95 1xesA1 GLN 13 HA -0.18 -0.02 0.51 -0.75 4.36 3.91 1xesA1 GLN 13 HB2 -0.44 -0.03 0.14 -0.04 2.15 1.77 1xesA1 GLN 13 HB3 -0.06 0.06 0.22 -0.04 2.02 2.20 1xesA1 GLN 13 HG2 0.00 0.15 -0.08 -0.04 2.40 2.43 1xesA1 GLN 13 HG3 -0.05 -0.06 0.11 -0.04 2.39 2.34 1xesA1 GLN 13 HE21 0.32 -0.08 -0.00 -0.04 6.97 7.17 1xesA1 GLN 13 HE22 0.16 0.00 0.02 -0.04 7.69 7.83 1xesA1 ARG 14 H -0.04 0.29 -0.21 -0.55 8.46 7.94 1xesA1 ARG 14 HA -0.02 0.14 0.25 -0.75 4.34 3.95 1xesA1 ARG 14 HB2 -0.02 0.07 0.16 -0.04 1.90 2.07 1xesA1 ARG 14 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.79 1xesA1 ARG 14 HG2 -0.02 0.10 0.11 -0.04 1.67 1.82 1xesA1 ARG 14 HG3 -0.03 0.10 -0.18 -0.04 1.67 1.52 1xesA1 ARG 14 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1xesA1 ARG 14 HD3 0.00 -0.07 -0.01 -0.04 3.22 3.10 1xesA1 ALA 15 H -0.03 0.41 -0.03 -0.55 8.40 8.20 1xesA1 ALA 15 HA -0.02 0.03 0.59 -0.75 4.34 4.19 1xesA1 ALA 15 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.30 1xesA1 ASP 16 H -0.02 -0.00 0.12 -0.55 8.40 7.95 1xesA1 ASP 16 HA -0.05 0.25 0.78 -0.75 4.63 4.86 1xesA1 ASP 16 HB2 -0.02 -0.09 0.16 -0.04 2.71 2.72 1xesA1 ASP 16 HB3 -0.03 -0.03 0.01 -0.04 2.70 2.62 1xesA1 GLY 17 H -0.03 -0.04 0.08 -0.55 8.43 7.89 1xesA1 GLY 17 HA2 -0.14 0.21 0.72 -0.51 4.01 4.29 1xesA1 GLY 17 HA3 -0.02 -0.05 0.40 -0.51 4.01 3.83 1xesA1 PHE 18 H 0.12 0.07 0.14 -0.55 8.34 8.11 1xesA1 PHE 18 HA 0.01 0.14 0.53 -0.75 4.62 4.55 1xesA1 PHE 18 HB2 0.01 -0.06 0.07 -0.04 3.15 3.13 1xesA1 PHE 18 HB3 0.01 0.10 -0.08 -0.04 3.06 3.05 1xesA1 PHE 18 HD2 0.02 0.05 0.06 -0.04 7.28 7.37 1xesA1 PHE 18 HE2 0.06 0.07 0.05 -0.04 7.38 7.53 1xesA1 PHE 18 HZ 0.09 -0.01 0.01 -0.04 7.32 7.36 1xesA1 ALA 19 H 0.18 0.19 0.17 -0.55 8.40 8.39 1xesA1 ALA 19 HA 0.03 0.05 0.20 -0.75 4.34 3.86 1xesA1 ALA 19 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1xesA1 SER 20 H 0.02 0.56 0.20 -0.55 8.46 8.69 1xesA1 SER 20 HA 0.04 0.15 1.18 -0.75 4.49 5.11 1xesA1 SER 20 HB2 0.03 0.06 0.08 -0.04 3.95 4.08 1xesA1 SER 20 HB3 0.03 0.00 0.06 -0.04 3.93 3.97 1xesA1 ILE 21 H 0.06 0.56 0.32 -0.55 8.25 8.64 1xesA1 ILE 21 HA -0.05 0.16 0.83 -0.75 4.18 4.37 1xesA1 ILE 21 HB 0.16 -0.11 0.22 -0.04 1.89 2.12 1xesA1 ILE 21 HG12 -0.05 0.02 -0.07 -0.04 1.49 1.35 1xesA1 ILE 21 HG13 0.03 -0.00 -0.10 -0.04 1.21 1.10 1xesA1 ILE 21 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1xesA1 ILE 21 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1xesA1 LEU 22 H -0.09 0.79 0.47 -0.55 8.37 8.99 1xesA1 LEU 22 HA 0.02 0.26 0.88 -0.75 4.35 4.75 1xesA1 LEU 22 HB2 -0.14 -0.02 -0.00 -0.04 1.64 1.43 1xesA1 LEU 22 HB3 0.17 -0.01 0.08 -0.04 1.64 1.83 1xesA1 LEU 22 HG -0.04 0.09 -0.10 -0.04 1.64 1.55 1xesA1 LEU 22 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 1xesA1 LEU 22 HD23 0.04 -0.01 -0.36 -0.04 0.89 0.52 1xesA1 ALA 23 H -0.06 0.14 0.18 -0.55 8.40 8.12 1xesA1 ALA 23 HA 0.01 0.13 0.44 -0.75 4.34 4.16 1xesA1 ALA 23 HB3 0.03 0.04 0.00 -0.04 1.41 1.45 1xesA1 ILE 24 H -0.02 0.31 0.16 -0.55 8.25 8.16 1xesA1 ILE 24 HA -0.08 0.31 1.08 -0.75 4.18 4.73 1xesA1 ILE 24 HB -0.02 -0.01 0.10 -0.04 1.89 1.92 1xesA1 ILE 24 HG12 -0.05 0.05 -0.07 -0.04 1.49 1.39 1xesA1 ILE 24 HG13 0.02 -0.09 -0.44 -0.04 1.21 0.66 1xesA1 ILE 24 HG23 -0.09 0.00 -0.10 -0.04 0.93 0.70 1xesA1 ILE 24 HD13 0.10 0.00 -0.15 -0.04 0.88 0.80 1xesA1 GLY 25 H -0.10 0.73 0.40 -0.55 8.43 8.92 1xesA1 GLY 25 HA2 -0.09 0.18 0.93 -0.51 4.01 4.52 1xesA1 GLY 25 HA3 -0.07 0.07 0.33 -0.51 4.01 3.83 1xesA1 THR 26 H -0.15 0.27 0.25 -0.55 8.28 8.10 1xesA1 THR 26 HA -0.27 0.25 1.12 -0.75 4.39 4.74 1xesA1 THR 26 HB -1.27 0.02 0.13 -0.04 4.32 3.15 1xesA1 THR 26 HG23 -0.87 -0.03 -0.22 -0.04 1.22 0.06 1xesA1 ALA 27 H 0.00 0.58 0.44 -0.55 8.40 8.87 1xesA1 ALA 27 HA -0.01 0.14 0.68 -0.75 4.34 4.39 1xesA1 ALA 27 HB3 0.01 0.03 -0.10 -0.04 1.41 1.31 1xesA1 ASN 28 H -0.02 0.34 0.19 -0.55 8.53 8.49 1xesA1 ASN 28 HA 0.05 0.07 0.72 -0.75 4.76 4.85 1xesA1 ASN 28 HB2 -0.47 -0.00 -0.05 -0.04 2.88 2.32 1xesA1 ASN 28 HB3 -0.05 0.08 0.13 -0.04 2.79 2.91 1xesA1 ASN 28 HD21 -0.17 -0.09 0.07 -0.04 7.03 6.79 1xesA1 ASN 28 HD22 0.10 0.48 0.39 -0.04 7.74 8.67 1xesA1 PRO 29 HA 0.10 0.12 0.38 -0.51 4.44 4.53 1xesA1 PRO 29 HB2 0.18 0.00 -0.34 -0.04 2.28 2.08 1xesA1 PRO 29 HB3 0.19 0.07 -0.12 -0.04 2.02 2.11 1xesA1 PRO 29 HG2 0.18 -0.13 -0.08 -0.04 2.03 1.96 1xesA1 PRO 29 HG3 0.13 0.04 -0.04 -0.04 2.03 2.13 1xesA1 PRO 29 HD2 0.18 0.19 0.01 -0.04 3.68 4.02 1xesA1 PRO 29 HD3 0.10 0.10 -0.02 -0.04 3.65 3.79 1xesA1 PRO 30 HA 0.11 0.12 0.47 -0.51 4.44 4.63 1xesA1 PRO 30 HB2 0.06 0.01 0.23 -0.04 2.28 2.54 1xesA1 PRO 30 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 1xesA1 PRO 30 HG2 0.07 0.02 0.04 -0.04 2.03 2.12 1xesA1 PRO 30 HG3 0.06 0.03 0.09 -0.04 2.03 2.16 1xesA1 PRO 30 HD2 0.10 0.04 0.12 -0.04 3.68 3.91 1xesA1 PRO 30 HD3 0.07 0.16 0.18 -0.04 3.65 4.02 1xesA1 ASN 31 H 0.26 0.53 -0.40 -0.55 8.53 8.38 1xesA1 ASN 31 HA 0.06 0.09 0.68 -0.75 4.76 4.84 1xesA1 ASN 31 HB2 0.04 0.02 -0.19 -0.04 2.88 2.71 1xesA1 ASN 31 HB3 0.07 0.13 0.02 -0.04 2.79 2.98 1xesA1 ASN 31 HD21 -0.04 -0.08 -0.05 -0.04 7.03 6.82 1xesA1 ASN 31 HD22 0.01 0.41 -0.02 -0.04 7.74 8.10 1xesA1 ALA 32 H 0.03 0.13 0.07 -0.55 8.40 8.08 1xesA1 ALA 32 HA -0.46 0.18 0.66 -0.75 4.34 3.97 1xesA1 ALA 32 HB3 -0.17 0.00 0.04 -0.04 1.41 1.25 1xesA1 VAL 33 H -0.26 0.81 0.41 -0.55 8.24 8.64 1xesA1 VAL 33 HA -0.11 0.09 0.95 -0.75 4.13 4.31 1xesA1 VAL 33 HB -0.16 0.04 0.15 -0.04 2.12 2.11 1xesA1 VAL 33 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 1xesA1 VAL 33 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.75 1xesA1 ASP 34 H -0.06 0.13 0.11 -0.55 8.40 8.03 1xesA1 ASP 34 HA -0.09 0.24 0.68 -0.75 4.63 4.71 1xesA1 GLN 35 H -0.06 0.71 0.29 -0.55 8.47 8.86 1xesA1 GLN 35 HA 0.00 0.06 0.42 -0.75 4.36 4.10 1xesA1 GLN 35 HB2 -0.08 0.02 -0.19 -0.04 2.15 1.85 1xesA1 GLN 35 HB3 -0.05 0.01 0.15 -0.04 2.02 2.09 1xesA1 GLN 35 HG2 -0.07 0.21 0.11 -0.04 2.40 2.61 1xesA1 GLN 35 HG3 -0.05 -0.16 -0.01 -0.04 2.39 2.13 1xesA1 GLN 35 HE21 -0.12 0.54 0.17 -0.04 6.97 7.52 1xesA1 GLN 35 HE22 -0.10 -0.07 0.11 -0.04 7.69 7.59 1xesA1 SER 36 H -0.01 0.14 -0.03 -0.55 8.46 8.01 1xesA1 SER 36 HA 0.01 0.11 0.37 -0.75 4.49 4.23 1xesA1 SER 36 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1xesA1 SER 36 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 1xesA1 THR 37 H 0.07 0.20 -0.46 -0.55 8.28 7.54 1xesA1 THR 37 HA 0.09 0.21 0.95 -0.75 4.39 4.89 1xesA1 THR 37 HB 0.09 -0.05 0.14 -0.04 4.32 4.46 1xesA1 THR 37 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 1xesA1 TYR 38 H 0.24 0.40 -0.19 -0.55 8.29 8.18 1xesA1 TYR 38 HA 0.27 -0.01 0.42 -0.75 4.56 4.48 1xesA1 TYR 38 HB2 0.10 0.15 0.11 -0.04 3.06 3.38 1xesA1 TYR 38 HB3 0.14 0.10 0.09 -0.04 2.98 3.27 1xesA1 TYR 38 HD2 0.29 -0.01 -0.07 -0.04 7.15 7.32 1xesA1 TYR 38 HE2 0.20 0.06 -0.05 -0.04 6.85 7.02 1xesA1 PRO 39 HA 0.71 0.06 0.37 -0.51 4.44 5.07 1xesA1 PRO 39 HB2 0.12 -0.01 0.02 -0.04 2.28 2.37 1xesA1 PRO 39 HB3 0.22 0.04 0.01 -0.04 2.02 2.25 1xesA1 PRO 39 HG2 0.02 0.08 0.05 -0.04 2.03 2.14 1xesA1 PRO 39 HG3 -0.04 0.06 -0.04 -0.04 2.03 1.98 1xesA1 PRO 39 HD2 0.14 0.12 -0.17 -0.04 3.68 3.73 1xesA1 PRO 39 HD3 0.20 0.29 0.13 -0.04 3.65 4.23 1xesA1 ASP 40 H 0.15 0.21 -0.30 -0.55 8.40 7.91 1xesA1 ASP 40 HA 0.10 0.04 0.37 -0.75 4.63 4.38 1xesA1 ASP 40 HB2 0.12 0.12 0.09 -0.04 2.71 2.99 1xesA1 ASP 40 HB3 0.09 -0.01 -0.02 -0.04 2.70 2.72 1xesA1 PHE 41 H 0.25 0.39 -0.13 -0.55 8.34 8.30 1xesA1 PHE 41 HA 0.03 -0.00 0.44 -0.75 4.62 4.33 1xesA1 PHE 41 HB2 0.07 0.01 0.11 -0.04 3.15 3.29 1xesA1 PHE 41 HB3 0.00 0.10 0.18 -0.04 3.06 3.30 1xesA1 PHE 41 HD2 0.02 0.03 -0.05 -0.04 7.28 7.23 1xesA1 PHE 41 HE2 0.12 0.00 -0.07 -0.04 7.38 7.39 1xesA1 PHE 41 HZ 0.03 -0.09 -0.12 -0.04 7.32 7.10 1xesA1 TYR 42 H -0.00 0.87 0.00 -0.55 8.29 8.61 1xesA1 TYR 42 HA -0.38 0.02 0.36 -0.75 4.56 3.81 1xesA1 TYR 42 HB2 -1.00 0.02 0.04 -0.04 3.06 2.09 1xesA1 TYR 42 HB3 -0.17 0.05 0.08 -0.04 2.98 2.90 1xesA1 TYR 42 HD2 -0.42 -0.03 -0.06 -0.04 7.15 6.60 1xesA1 TYR 42 HE2 -0.93 0.00 -0.06 -0.04 6.85 5.83 1xesA1 PHE 43 H 0.24 0.61 -0.15 -0.55 8.34 8.49 1xesA1 PHE 43 HA -0.44 0.06 0.40 -0.75 4.62 3.88 1xesA1 PHE 43 HB2 -0.07 0.18 0.06 -0.04 3.15 3.28 1xesA1 PHE 43 HB3 -0.12 -0.08 -0.27 -0.04 3.06 2.55 1xesA1 PHE 43 HD2 -0.03 0.23 0.01 -0.04 7.28 7.44 1xesA1 PHE 43 HE2 -0.14 -0.05 -0.07 -0.04 7.38 7.08 1xesA1 PHE 43 HZ -0.03 0.00 -0.27 -0.04 7.32 6.99 1xesA1 ARG 44 H -0.09 0.46 -0.37 -0.55 8.46 7.90 1xesA1 ARG 44 HA -0.09 -0.07 0.54 -0.75 4.34 3.96 1xesA1 ARG 44 HB2 -0.02 0.03 0.13 -0.04 1.90 2.00 1xesA1 ARG 44 HB3 -0.13 0.11 0.25 -0.04 1.80 1.99 1xesA1 ARG 44 HG2 -0.09 0.02 -0.21 -0.04 1.67 1.35 1xesA1 ARG 44 HG3 -0.06 -0.07 0.02 -0.04 1.67 1.52 1xesA1 ARG 44 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1xesA1 ARG 44 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 1xesA1 ILE 45 H -0.43 0.73 0.09 -0.55 8.25 8.08 1xesA1 ILE 45 HA -0.20 0.02 0.34 -0.75 4.18 3.58 1xesA1 ILE 45 HB -0.80 -0.02 0.10 -0.04 1.89 1.12 1xesA1 ILE 45 HG12 -0.16 -0.06 -0.07 -0.04 1.49 1.16 1xesA1 ILE 45 HG13 -0.12 0.06 -0.07 -0.04 1.21 1.04 1xesA1 ILE 45 HG23 -0.30 0.04 -0.09 -0.04 0.93 0.54 1xesA1 ILE 45 HD13 -0.09 -0.01 0.02 -0.04 0.88 0.76 1xesA1 THR 46 H -0.36 0.31 -0.42 -0.55 8.28 7.26 1xesA1 THR 46 HA -0.15 0.16 0.69 -0.75 4.39 4.33 1xesA1 THR 46 HB -0.36 0.06 0.19 -0.04 4.32 4.17 1xesA1 THR 46 HG23 -0.41 0.00 -0.03 -0.04 1.22 0.75 1xesA1 GLY 47 H -0.19 0.39 -0.44 -0.55 8.43 7.64 1xesA1 GLY 47 HA2 -0.14 0.01 0.36 -0.51 4.01 3.73 1xesA1 GLY 47 HA3 -0.12 0.06 0.47 -0.51 4.01 3.91 1xesA1 ASN 48 H -0.18 0.78 0.11 -0.55 8.53 8.70 1xesA1 ASN 48 HA -0.07 0.14 0.88 -0.75 4.76 4.95 1xesA1 ASN 48 HB2 -0.34 0.06 0.06 -0.04 2.88 2.61 1xesA1 ASN 48 HB3 0.00 -0.15 0.19 -0.04 2.79 2.78 1xesA1 ASN 48 HD21 -0.28 0.10 -0.06 -0.04 7.03 6.75 1xesA1 ASN 48 HD22 -0.50 -0.04 -0.16 -0.04 7.74 7.00 1xesA1 GLU 49 H -0.10 0.20 -0.06 -0.55 8.60 8.09 1xesA1 GLU 49 HA 0.08 0.07 0.22 -0.75 4.29 3.91 1xesA1 HIS 50 H -0.04 0.10 -0.35 -0.55 8.41 7.57 1xesA1 HIS 50 HA -0.00 0.16 0.58 -0.75 4.63 4.61 1xesA1 HIS 50 HB2 -0.00 0.03 0.01 -0.04 3.26 3.25 1xesA1 HIS 50 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.21 1xesA1 HIS 50 HD2 -0.00 0.04 -0.22 -0.04 6.97 6.74 1xesA1 HIS 50 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 1xesA1 ASN 51 H 0.11 0.43 -0.33 -0.55 8.53 8.20 1xesA1 ASN 51 HA 0.05 0.07 0.56 -0.75 4.76 4.69 1xesA1 ASN 51 HB2 0.09 0.06 0.14 -0.04 2.88 3.12 1xesA1 ASN 51 HB3 0.20 0.06 0.24 -0.04 2.79 3.25 1xesA1 ASN 51 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 1xesA1 ASN 51 HD22 0.02 0.11 0.04 -0.04 7.74 7.87 1xesA1 THR 52 H 0.01 0.58 0.03 -0.55 8.28 8.35 1xesA1 THR 52 HA -0.08 0.11 0.26 -0.75 4.39 3.92 1xesA1 THR 52 HB -0.02 -0.04 0.08 -0.04 4.32 4.29 1xesA1 THR 52 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 1xesA1 GLU 53 H -0.02 0.13 -0.12 -0.55 8.60 8.04 1xesA1 GLU 53 HA -0.03 0.12 0.47 -0.75 4.29 4.10 1xesA1 GLU 53 HB2 -0.00 -0.03 0.06 -0.04 2.09 2.08 1xesA1 GLU 53 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1xesA1 GLU 53 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1xesA1 GLU 53 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 1xesA1 LEU 54 H 0.01 0.14 -0.17 -0.55 8.37 7.80 1xesA1 LEU 54 HA 0.06 0.05 0.46 -0.75 4.35 4.17 1xesA1 LEU 54 HB2 0.08 -0.06 0.08 -0.04 1.64 1.70 1xesA1 LEU 54 HB3 0.24 0.18 0.08 -0.04 1.64 2.10 1xesA1 LEU 54 HG 0.43 0.06 -0.16 -0.04 1.64 1.92 1xesA1 LEU 54 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1xesA1 LEU 54 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 1xesA1 LYS 55 H -0.26 0.55 -0.15 -0.55 8.42 8.00 1xesA1 LYS 55 HA -1.48 0.05 0.42 -0.75 4.32 2.55 1xesA1 LYS 55 HB2 -0.95 0.11 -0.01 -0.04 1.87 0.98 1xesA1 LYS 55 HB3 -0.37 0.07 0.02 -0.04 1.79 1.47 1xesA1 LYS 55 HG2 -0.32 -0.07 -0.14 -0.04 1.46 0.89 1xesA1 LYS 55 HG3 -1.11 0.03 -0.03 -0.04 1.46 0.31 1xesA1 LYS 55 HD2 -0.09 -0.02 -0.19 -0.04 1.69 1.34 1xesA1 LYS 55 HD3 -0.21 0.06 -0.09 -0.04 1.68 1.39 1xesA1 LYS 55 HE2 -0.13 0.01 -0.07 -0.04 2.99 2.76 1xesA1 LYS 55 HE3 -0.10 -0.04 -0.11 -0.04 2.99 2.70 1xesA1 ASP 56 H -0.12 0.49 -0.24 -0.55 8.40 7.98 1xesA1 ASP 56 HA -0.06 0.04 0.48 -0.75 4.63 4.33 1xesA1 ASP 56 HB2 -0.04 0.09 0.18 -0.04 2.71 2.90 1xesA1 ASP 56 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.63 1xesA1 LYS 57 H 0.01 0.39 -0.25 -0.55 8.42 8.00 1xesA1 LYS 57 HA 0.03 0.04 0.48 -0.75 4.32 4.11 1xesA1 PHE 58 H 0.20 0.44 -0.19 -0.55 8.34 8.24 1xesA1 PHE 58 HA 0.08 0.02 0.40 -0.75 4.62 4.37 1xesA1 PHE 58 HB2 0.34 0.02 0.11 -0.04 3.15 3.57 1xesA1 PHE 58 HB3 0.11 0.12 0.14 -0.04 3.06 3.39 1xesA1 PHE 58 HD2 0.22 -0.04 -0.04 -0.04 7.28 7.38 1xesA1 PHE 58 HE2 0.07 0.04 -0.19 -0.04 7.38 7.26 1xesA1 PHE 58 HZ 0.10 0.19 -0.26 -0.04 7.32 7.30 1xesA1 LYS 59 H 0.05 0.54 -0.16 -0.55 8.42 8.29 1xesA1 LYS 59 HA -0.09 0.02 0.42 -0.75 4.32 3.92 1xesA1 LYS 59 HB2 -0.02 0.12 0.16 -0.04 1.87 2.08 1xesA1 LYS 59 HB3 -0.03 0.09 0.13 -0.04 1.79 1.94 1xesA1 LYS 59 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.36 1xesA1 LYS 59 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 1xesA1 LYS 59 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1xesA1 LYS 59 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1xesA1 LYS 59 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1xesA1 LYS 59 HE3 -0.05 0.05 -0.11 -0.04 2.99 2.85 1xesA1 ARG 60 H -0.02 0.45 -0.31 -0.55 8.46 8.03 1xesA1 ARG 60 HA -0.04 0.02 0.40 -0.75 4.34 3.97 1xesA1 ILE 61 H -0.06 0.40 -0.18 -0.55 8.25 7.86 1xesA1 ILE 61 HA -0.05 -0.02 0.38 -0.75 4.18 3.74 1xesA1 ILE 61 HB -0.15 0.14 0.17 -0.04 1.89 2.00 1xesA1 ILE 61 HG12 0.02 -0.08 0.02 -0.04 1.49 1.40 1xesA1 ILE 61 HG13 0.02 0.24 0.11 -0.04 1.21 1.54 1xesA1 ILE 61 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1xesA1 ILE 61 HD13 0.14 -0.04 -0.11 -0.04 0.88 0.83 1xesA1 CYS 62 H -0.32 0.62 -0.06 -0.55 8.50 8.20 1xesA1 CYS 62 HA -0.19 0.05 0.45 -0.75 4.58 4.13 1xesA1 CYS 62 HB2 -0.23 0.06 0.18 -0.04 2.97 2.94 1xesA1 CYS 62 HB3 -0.14 0.02 0.04 -0.04 2.97 2.85 1xesA1 GLU 63 H -0.10 0.56 -0.14 -0.55 8.60 8.38 1xesA1 GLU 63 HA -0.05 0.02 0.44 -0.75 4.29 3.95 1xesA1 GLU 63 HB2 -0.05 0.11 0.19 -0.04 2.09 2.30 1xesA1 GLU 63 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 1xesA1 GLU 63 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.28 1xesA1 GLU 63 HG3 -0.04 0.02 0.07 -0.04 2.34 2.34 1xesA1 ARG 64 H -0.06 0.44 -0.31 -0.55 8.46 7.97 1xesA1 ARG 64 HA -0.03 0.13 0.81 -0.75 4.34 4.49 1xesA1 SER 65 H -0.06 0.44 -0.32 -0.55 8.46 7.98 1xesA1 SER 65 HA -0.03 -0.06 0.49 -0.75 4.49 4.13 1xesA1 SER 65 HB2 -0.05 -0.06 0.07 -0.04 3.95 3.88 1xesA1 SER 65 HB3 -0.08 0.11 0.15 -0.04 3.93 4.07 1xesA1 ALA 66 H -0.03 0.22 -0.25 -0.55 8.40 7.79 1xesA1 ALA 66 HA -0.02 0.02 0.22 -0.75 4.34 3.81 1xesA1 ALA 66 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 1xesA1 ILE 67 H -0.05 0.13 -0.23 -0.55 8.25 7.56 1xesA1 ILE 67 HA -0.05 0.22 0.91 -0.75 4.18 4.51 1xesA1 ILE 67 HB -0.07 -0.04 0.08 -0.04 1.89 1.82 1xesA1 ILE 67 HG12 -0.03 0.24 0.02 -0.04 1.49 1.68 1xesA1 ILE 67 HG13 -0.03 0.05 -0.38 -0.04 1.21 0.81 1xesA1 ILE 67 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 1xesA1 ILE 67 HD13 -0.03 -0.01 0.09 -0.04 0.88 0.90 1xesA1 LYS 68 H -0.08 0.58 0.37 -0.55 8.42 8.74 1xesA1 LYS 68 HA -0.06 0.03 0.76 -0.75 4.32 4.29 1xesA1 GLN 69 H -0.13 0.54 0.20 -0.55 8.47 8.54 1xesA1 GLN 69 HA -0.15 0.12 0.63 -0.75 4.36 4.20 1xesA1 GLN 69 HB2 -0.30 -0.05 -0.01 -0.04 2.15 1.75 1xesA1 GLN 69 HB3 -0.17 -0.04 -0.11 -0.04 2.02 1.66 1xesA1 GLN 69 HG2 -0.18 -0.10 -0.12 -0.04 2.40 1.96 1xesA1 GLN 69 HG3 -0.28 0.23 -0.08 -0.04 2.39 2.22 1xesA1 GLN 69 HE21 -0.13 -0.11 -0.03 -0.04 6.97 6.66 1xesA1 GLN 69 HE22 -0.34 0.59 0.10 -0.04 7.69 8.00 1xesA1 ARG 70 H -0.24 0.45 0.31 -0.55 8.46 8.43 1xesA1 ARG 70 HA -0.10 0.21 0.64 -0.75 4.34 4.34 1xesA1 ARG 70 HB2 -0.15 -0.04 -0.06 -0.04 1.90 1.60 1xesA1 ARG 70 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.68 1xesA1 ARG 70 HG2 -0.02 0.16 -0.30 -0.04 1.67 1.47 1xesA1 ARG 70 HG3 -0.10 -0.04 -0.62 -0.04 1.67 0.87 1xesA1 ARG 70 HD2 -0.03 0.13 -0.47 -0.04 3.22 2.80 1xesA1 ARG 70 HD3 -0.04 0.08 -0.37 -0.04 3.22 2.85 1xesA1 TYR 71 H 0.18 0.25 0.30 -0.55 8.29 8.46 1xesA1 TYR 71 HA 0.02 0.31 0.97 -0.75 4.56 5.11 1xesA1 TYR 71 HB2 0.10 0.08 0.28 -0.04 3.06 3.48 1xesA1 TYR 71 HB3 0.08 0.10 0.07 -0.04 2.98 3.18 1xesA1 TYR 71 HD2 0.13 0.00 -0.03 -0.04 7.15 7.21 1xesA1 TYR 71 HE2 -0.14 0.03 -0.05 -0.04 6.85 6.65 1xesA1 MET 72 H 0.10 0.64 0.25 -0.55 8.47 8.92 1xesA1 MET 72 HA 0.14 0.01 1.08 -0.75 4.52 5.00 1xesA1 MET 72 HB2 0.04 0.10 0.03 -0.04 2.15 2.29 1xesA1 MET 72 HB3 0.08 -0.06 -0.04 -0.04 2.03 1.97 1xesA1 MET 72 HG2 0.10 -0.09 -0.02 -0.04 2.63 2.59 1xesA1 MET 72 HG3 0.02 0.00 -0.49 -0.04 2.56 2.06 1xesA1 MET 72 HE3 0.24 0.01 -0.06 -0.04 2.10 2.25 1xesA1 TYR 73 H 0.23 0.05 0.15 -0.55 8.29 8.17 1xesA1 TYR 73 HA 0.05 0.10 0.42 -0.75 4.56 4.38 1xesA1 TYR 73 HB2 0.05 0.03 0.09 -0.04 3.06 3.19 1xesA1 TYR 73 HB3 0.05 -0.14 0.14 -0.04 2.98 2.98 1xesA1 TYR 73 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.08 1xesA1 TYR 73 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 1xesA1 LEU 74 H 0.06 -0.04 -0.14 -0.55 8.37 7.72 1xesA1 LEU 74 HA -0.37 0.01 0.44 -0.75 4.35 3.68 1xesA1 LEU 74 HB2 -0.10 -0.00 0.01 -0.04 1.64 1.50 1xesA1 LEU 74 HB3 -0.27 0.09 -0.11 -0.04 1.64 1.31 1xesA1 LEU 74 HG 0.12 -0.20 -0.06 -0.04 1.64 1.46 1xesA1 LEU 74 HD13 -0.18 0.04 -0.10 -0.04 0.93 0.65 1xesA1 LEU 74 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.72 1xesA1 THR 75 H -0.19 0.04 0.22 -0.55 8.28 7.79 1xesA1 THR 75 HA -0.02 0.30 0.80 -0.75 4.39 4.72 1xesA1 THR 75 HB -0.03 -0.07 0.15 -0.04 4.32 4.34 1xesA1 THR 75 HG23 -0.08 0.12 -0.09 -0.04 1.22 1.12 1xesA1 GLU 76 H 0.08 0.23 0.13 -0.55 8.60 8.50 1xesA1 GLU 76 HA 0.19 0.14 0.37 -0.75 4.29 4.24 1xesA1 GLU 76 HB2 0.28 0.04 0.14 -0.04 2.09 2.51 1xesA1 GLU 76 HB3 0.11 -0.01 0.07 -0.04 1.99 2.12 1xesA1 GLU 76 HG2 0.09 0.01 -0.04 -0.04 2.34 2.35 1xesA1 GLU 76 HG3 0.20 0.04 0.04 -0.04 2.34 2.59 1xesA1 GLU 77 H 0.01 0.08 -0.15 -0.55 8.60 8.00 1xesA1 GLU 77 HA 0.00 0.12 0.38 -0.75 4.29 4.04 1xesA1 ILE 78 H -0.06 0.03 -0.23 -0.55 8.25 7.43 1xesA1 ILE 78 HA -0.05 0.11 0.43 -0.75 4.18 3.92 1xesA1 ILE 78 HB -0.18 -0.13 0.16 -0.04 1.89 1.69 1xesA1 ILE 78 HG12 -0.10 0.05 0.01 -0.04 1.49 1.41 1xesA1 ILE 78 HG13 -0.13 -0.09 0.04 -0.04 1.21 0.99 1xesA1 ILE 78 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.67 1xesA1 ILE 78 HD13 -0.50 0.04 0.04 -0.04 0.88 0.42 1xesA1 LEU 79 H -0.06 0.51 -0.17 -0.55 8.37 8.11 1xesA1 LEU 79 HA -0.07 0.08 0.35 -0.75 4.35 3.96 1xesA1 LEU 79 HB2 -0.04 0.04 0.06 -0.04 1.64 1.65 1xesA1 LEU 79 HB3 -0.06 0.06 -0.10 -0.04 1.64 1.50 1xesA1 LEU 79 HG -0.19 -0.04 -0.11 -0.04 1.64 1.26 1xesA1 LEU 79 HD13 -0.18 -0.01 -0.23 -0.04 0.93 0.47 1xesA1 LEU 79 HD23 -0.40 0.01 -0.15 -0.04 0.89 0.30 1xesA1 LYS 80 H -0.02 0.46 -0.25 -0.55 8.42 8.06 1xesA1 LYS 80 HA -0.02 0.07 0.39 -0.75 4.32 4.01 1xesA1 LYS 80 HB2 -0.00 0.07 0.16 -0.04 1.87 2.05 1xesA1 LYS 80 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1xesA1 LYS 80 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 1xesA1 LYS 80 HG3 -0.00 0.10 0.04 -0.04 1.46 1.56 1xesA1 LYS 80 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.47 1xesA1 LYS 80 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1xesA1 LYS 80 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 1xesA1 LYS 80 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xesA1 LYS 81 H -0.02 0.28 -0.45 -0.55 8.42 7.69 1xesA1 LYS 81 HA -0.00 0.08 0.63 -0.75 4.32 4.27 1xesA1 ASN 82 H -0.01 0.31 -0.62 -0.55 8.53 7.66 1xesA1 ASN 82 HA 0.01 0.11 0.84 -0.75 4.76 4.96 1xesA1 ASN 82 HB2 -0.00 0.10 0.13 -0.04 2.88 3.06 1xesA1 ASN 82 HB3 0.02 -0.15 0.15 -0.04 2.79 2.77 1xesA1 ASN 82 HD21 0.02 -0.08 -0.10 -0.04 7.03 6.83 1xesA1 ASN 82 HD22 -0.01 0.52 -0.02 -0.04 7.74 8.19 1xesA1 PRO 83 HA -0.00 0.16 0.43 -0.51 4.44 4.52 1xesA1 PRO 83 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.20 1xesA1 PRO 83 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 1xesA1 PRO 83 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 1xesA1 PRO 83 HG3 -0.01 0.17 0.04 -0.04 2.03 2.20 1xesA1 PRO 83 HD2 0.00 0.03 0.01 -0.04 3.68 3.69 1xesA1 PRO 83 HD3 -0.00 0.16 -0.61 -0.04 3.65 3.16 1xesA1 ASP 84 H 0.01 0.12 -0.27 -0.55 8.40 7.71 1xesA1 ASP 84 HA 0.01 0.03 0.35 -0.75 4.63 4.26 1xesA1 ASP 84 HB2 0.02 -0.06 0.04 -0.04 2.71 2.67 1xesA1 ASP 84 HB3 0.01 0.19 0.01 -0.04 2.70 2.87 1xesA1 VAL 85 H 0.04 0.36 -0.31 -0.55 8.24 7.79 1xesA1 VAL 85 HA 0.10 0.13 0.50 -0.75 4.13 4.10 1xesA1 VAL 85 HB 0.07 0.16 0.08 -0.04 2.12 2.38 1xesA1 VAL 85 HG13 0.24 0.01 -0.05 -0.04 0.97 1.13 1xesA1 VAL 85 HG23 0.06 -0.05 0.00 -0.04 0.95 0.93 1xesA1 CYS 86 H 0.07 0.32 -0.37 -0.55 8.50 7.97 1xesA1 CYS 86 HA 0.25 0.06 0.57 -0.75 4.58 4.70 1xesA1 CYS 86 HB2 0.01 0.14 0.14 -0.04 2.97 3.22 1xesA1 CYS 86 HB3 -0.02 -0.06 0.13 -0.04 2.97 2.98 1xesA1 ALA 87 H 0.03 0.22 -0.32 -0.55 8.40 7.79 1xesA1 ALA 87 HA -0.01 0.07 0.56 -0.75 4.34 4.20 1xesA1 ALA 87 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1xesA1 PHE 88 H 0.10 -0.04 0.13 -0.55 8.34 7.98 1xesA1 PHE 88 HA -0.11 0.29 0.69 -0.75 4.62 4.74 1xesA1 PHE 88 HB2 -0.11 0.14 -0.04 -0.04 3.15 3.10 1xesA1 PHE 88 HB3 -0.09 -0.27 0.21 -0.04 3.06 2.86 1xesA1 PHE 88 HD2 -0.13 0.18 -0.05 -0.04 7.28 7.24 1xesA1 PHE 88 HE2 -0.42 -0.01 -0.04 -0.04 7.38 6.86 1xesA1 PHE 88 HZ -0.78 -0.06 -0.02 -0.04 7.32 6.42 1xesA1 VAL 89 H 0.06 -0.03 0.16 -0.55 8.24 7.87 1xesA1 VAL 89 HA -0.21 0.35 0.70 -0.75 4.13 4.22 1xesA1 VAL 89 HB -0.20 -0.03 0.12 -0.04 2.12 1.97 1xesA1 VAL 89 HG13 -0.92 0.01 -0.24 -0.04 0.97 -0.22 1xesA1 VAL 89 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.76 1xesA1 GLU 90 H 0.01 -0.02 0.12 -0.55 8.60 8.16 1xesA1 GLU 90 HA 0.00 0.10 0.45 -0.75 4.29 4.09 1xesA1 GLU 90 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 1xesA1 GLU 90 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 1xesA1 GLU 90 HG2 -0.00 0.09 -0.08 -0.04 2.34 2.31 1xesA1 GLU 90 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 1xesA1 VAL 91 H -0.03 0.18 -0.31 -0.55 8.24 7.53 1xesA1 VAL 91 HA -0.01 0.17 0.72 -0.75 4.13 4.25 1xesA1 VAL 91 HB -0.01 0.06 0.07 -0.04 2.12 2.21 1xesA1 VAL 91 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.71 1xesA1 VAL 91 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1xesA1 PRO 92 HA -0.03 0.07 0.46 -0.51 4.44 4.43 1xesA1 PRO 92 HB2 -0.01 -0.05 0.10 -0.04 2.28 2.27 1xesA1 PRO 92 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.02 1xesA1 PRO 92 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1xesA1 PRO 92 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1xesA1 PRO 92 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1xesA1 PRO 92 HD3 -0.01 0.14 0.12 -0.04 3.65 3.85 1xesA1 SER 93 H -0.01 0.27 0.44 -0.55 8.46 8.62 1xesA1 SER 93 HA 0.01 0.05 0.54 -0.75 4.49 4.33 1xesA1 SER 93 HB2 0.03 -0.10 -0.04 -0.04 3.95 3.80 1xesA1 SER 93 HB3 0.01 0.20 -0.39 -0.04 3.93 3.71 1xesA1 LEU 94 H -0.00 0.39 0.25 -0.55 8.37 8.46 1xesA1 LEU 94 HA 0.01 0.11 0.39 -0.75 4.35 4.11 1xesA1 LEU 94 HB2 -0.00 0.08 0.16 -0.04 1.64 1.83 1xesA1 LEU 94 HB3 -0.00 -0.04 0.20 -0.04 1.64 1.75 1xesA1 LEU 94 HG -0.00 -0.03 -0.26 -0.04 1.64 1.30 1xesA1 LEU 94 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 1xesA1 LEU 94 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1xesA1 ASP 95 H 0.00 0.14 -0.05 -0.55 8.40 7.94 1xesA1 ASP 95 HA 0.00 0.07 0.34 -0.75 4.63 4.28 1xesA1 ASP 95 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1xesA1 ASP 95 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 1xesA1 ALA 96 H 0.02 0.12 -0.36 -0.55 8.40 7.63 1xesA1 ALA 96 HA 0.02 0.06 0.43 -0.75 4.34 4.10 1xesA1 ALA 96 HB3 0.03 0.06 0.06 -0.04 1.41 1.51 1xesA1 ARG 97 H 0.03 0.45 -0.14 -0.55 8.46 8.26 1xesA1 ARG 97 HA 0.06 0.04 0.47 -0.75 4.34 4.15 1xesA1 ARG 97 HB2 0.03 0.04 0.20 -0.04 1.90 2.14 1xesA1 ARG 97 HB3 0.05 -0.11 0.02 -0.04 1.80 1.73 1xesA1 ARG 97 HG2 0.09 0.17 0.12 -0.04 1.67 2.00 1xesA1 ARG 97 HG3 0.06 0.07 0.09 -0.04 1.67 1.84 1xesA1 ARG 97 HD2 0.04 -0.21 -0.10 -0.04 3.22 2.91 1xesA1 ARG 97 HD3 0.08 0.01 0.11 -0.04 3.22 3.38 1xesA1 GLN 98 H 0.01 0.66 -0.05 -0.55 8.47 8.55 1xesA1 GLN 98 HA -0.00 -0.05 0.40 -0.75 4.36 3.95 1xesA1 GLN 98 HB2 -0.00 0.13 0.10 -0.04 2.15 2.33 1xesA1 GLN 98 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.94 1xesA1 GLN 98 HG2 0.00 0.23 -0.04 -0.04 2.40 2.55 1xesA1 GLN 98 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.28 1xesA1 GLN 98 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1xesA1 GLN 98 HE22 -0.02 0.05 0.01 -0.04 7.69 7.68 1xesA1 ALA 99 H 0.01 0.46 -0.27 -0.55 8.40 8.05 1xesA1 ALA 99 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1xesA1 ALA 99 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 1xesA1 MET 100 H 0.03 0.42 -0.20 -0.55 8.47 8.17 1xesA1 MET 100 HA 0.03 0.04 0.45 -0.75 4.52 4.30 1xesA1 MET 100 HB2 0.06 0.15 0.16 -0.04 2.15 2.49 1xesA1 MET 100 HB3 0.11 -0.13 0.02 -0.04 2.03 1.98 1xesA1 MET 100 HG2 0.21 -0.05 0.02 -0.04 2.63 2.77 1xesA1 MET 100 HG3 0.09 0.29 0.12 -0.04 2.56 3.02 1xesA1 MET 100 HE3 0.06 0.00 -0.07 -0.04 2.10 2.05 1xesA1 LEU 101 H -0.01 0.69 -0.08 -0.55 8.37 8.42 1xesA1 LEU 101 HA -0.07 -0.11 0.41 -0.75 4.35 3.82 1xesA1 LEU 101 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 1xesA1 LEU 101 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 1xesA1 LEU 101 HG 0.01 0.30 -0.03 -0.04 1.64 1.88 1xesA1 LEU 101 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1xesA1 LEU 101 HD23 0.01 -0.05 -0.03 -0.04 0.89 0.78 1xesA1 ALA 102 H -0.03 0.65 -0.19 -0.55 8.40 8.29 1xesA1 ALA 102 HA -0.03 -0.06 0.36 -0.75 4.34 3.85 1xesA1 ALA 102 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1xesA1 MET 103 H -0.05 0.27 -0.53 -0.55 8.47 7.61 1xesA1 MET 103 HA -0.03 0.16 0.80 -0.75 4.52 4.70 1xesA1 MET 103 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 1xesA1 MET 103 HB3 -0.05 0.05 0.17 -0.04 2.03 2.16 1xesA1 MET 103 HG2 -0.00 -0.00 0.00 -0.04 2.63 2.59 1xesA1 MET 103 HG3 0.02 -0.01 -0.02 -0.04 2.56 2.51 1xesA1 MET 103 HE3 0.08 -0.00 -0.02 -0.04 2.10 2.11 1xesA1 GLU 104 H -0.20 0.67 0.19 -0.55 8.60 8.72 1xesA1 GLU 104 HA -0.14 0.06 0.39 -0.75 4.29 3.85 1xesA1 GLU 104 HB2 -0.91 0.05 0.11 -0.04 2.09 1.30 1xesA1 GLU 104 HB3 -0.39 -0.01 0.06 -0.04 1.99 1.60 1xesA1 GLU 104 HG2 -0.46 -0.10 -0.03 -0.04 2.34 1.71 1xesA1 GLU 104 HG3 -0.14 -0.03 -0.23 -0.04 2.34 1.90 1xesA1 VAL 105 H -0.06 0.44 0.00 -0.55 8.24 8.08 1xesA1 VAL 105 HA 0.05 -0.03 0.34 -0.75 4.13 3.74 1xesA1 VAL 105 HB 0.06 0.21 0.11 -0.04 2.12 2.46 1xesA1 VAL 105 HG13 0.32 -0.01 -0.11 -0.04 0.97 1.13 1xesA1 VAL 105 HG23 0.03 -0.03 0.05 -0.04 0.95 0.96 1xesA1 PRO 106 HA 0.03 0.01 0.44 -0.51 4.44 4.41 1xesA1 PRO 106 HB2 -0.02 0.15 -0.05 -0.04 2.28 2.32 1xesA1 PRO 106 HB3 -0.06 -0.02 -0.09 -0.04 2.02 1.80 1xesA1 PRO 106 HG2 -0.04 0.21 0.04 -0.04 2.03 2.20 1xesA1 PRO 106 HG3 -0.08 -0.12 -0.02 -0.04 2.03 1.76 1xesA1 PRO 106 HD2 -0.02 0.26 -0.45 -0.04 3.68 3.43 1xesA1 PRO 106 HD3 0.00 0.09 0.01 -0.04 3.65 3.71 1xesA1 ARG 107 H -0.00 0.41 -0.33 -0.55 8.46 7.98 1xesA1 ARG 107 HA 0.01 0.06 0.38 -0.75 4.34 4.03 1xesA1 ARG 107 HB2 -0.00 0.13 0.08 -0.04 1.90 2.07 1xesA1 ARG 107 HB3 -0.01 0.02 0.14 -0.04 1.80 1.92 1xesA1 ARG 107 HG2 0.03 -0.03 -0.29 -0.04 1.67 1.33 1xesA1 ARG 107 HG3 0.02 0.00 -0.02 -0.04 1.67 1.64 1xesA1 ARG 107 HD2 0.03 0.01 -0.06 -0.04 3.22 3.17 1xesA1 ARG 107 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.11 1xesA1 LEU 108 H 0.03 0.60 -0.08 -0.55 8.37 8.36 1xesA1 LEU 108 HA 0.04 0.04 0.33 -0.75 4.35 4.01 1xesA1 LEU 108 HB2 0.05 0.07 0.04 -0.04 1.64 1.75 1xesA1 LEU 108 HB3 0.05 -0.04 -0.14 -0.04 1.64 1.47 1xesA1 LEU 108 HG 0.02 0.09 -0.02 -0.04 1.64 1.70 1xesA1 LEU 108 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.78 1xesA1 LEU 108 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.63 1xesA1 ALA 109 H 0.10 0.46 -0.31 -0.55 8.40 8.10 1xesA1 ALA 109 HA 0.10 -0.01 0.31 -0.75 4.34 3.98 1xesA1 ALA 109 HB3 0.29 0.02 0.02 -0.04 1.41 1.71 1xesA1 LYS 110 H 0.05 0.65 -0.20 -0.55 8.42 8.36 1xesA1 LYS 110 HA 0.02 0.01 0.34 -0.75 4.32 3.94 1xesA1 LYS 110 HB2 0.01 0.02 0.07 -0.04 1.87 1.92 1xesA1 LYS 110 HB3 0.02 0.11 0.12 -0.04 1.79 2.00 1xesA1 LYS 110 HG2 0.01 -0.04 -0.30 -0.04 1.46 1.09 1xesA1 LYS 110 HG3 0.00 0.00 -0.11 -0.04 1.46 1.31 1xesA1 LYS 110 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.53 1xesA1 LYS 110 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.55 1xesA1 LYS 110 HE2 -0.00 0.17 -0.11 -0.04 2.99 3.00 1xesA1 LYS 110 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1xesA1 GLU 111 H 0.03 0.47 -0.25 -0.55 8.60 8.30 1xesA1 GLU 111 HA 0.01 0.04 0.37 -0.75 4.29 3.95 1xesA1 GLU 111 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1xesA1 GLU 111 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 1xesA1 GLU 111 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 1xesA1 GLU 111 HG3 0.02 0.19 0.07 -0.04 2.34 2.57 1xesA1 ALA 112 H 0.02 0.53 -0.24 -0.55 8.40 8.16 1xesA1 ALA 112 HA -0.03 0.05 0.12 -0.75 4.34 3.73 1xesA1 ALA 112 HB3 -0.02 0.03 -0.26 -0.04 1.41 1.12 1xesA1 ALA 113 H 0.01 0.64 -0.21 -0.55 8.40 8.29 1xesA1 ALA 113 HA -0.02 -0.04 0.34 -0.75 4.34 3.86 1xesA1 ALA 113 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1xesA1 GLU 114 H 0.01 0.64 -0.21 -0.55 8.60 8.49 1xesA1 GLU 114 HA 0.02 0.02 0.39 -0.75 4.29 3.97 1xesA1 GLU 114 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 1xesA1 GLU 114 HB3 0.01 -0.05 0.00 -0.04 1.99 1.91 1xesA1 GLU 114 HG2 0.01 0.14 0.06 -0.04 2.34 2.51 1xesA1 GLU 114 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.20 1xesA1 LYS 115 H -0.00 0.39 -0.32 -0.55 8.42 7.94 1xesA1 LYS 115 HA 0.01 0.04 0.47 -0.75 4.32 4.08 1xesA1 LYS 115 HB2 -0.03 0.07 0.19 -0.04 1.87 2.06 1xesA1 LYS 115 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 1xesA1 LYS 115 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 1xesA1 LYS 115 HG3 -0.01 0.26 0.12 -0.04 1.46 1.79 1xesA1 LYS 115 HD2 -0.04 0.08 0.08 -0.04 1.69 1.76 1xesA1 LYS 115 HD3 -0.03 -0.08 0.12 -0.04 1.68 1.65 1xesA1 LYS 115 HE2 -0.01 -0.06 0.04 -0.04 2.99 2.92 1xesA1 LYS 115 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xesA1 ALA 116 H -0.01 0.49 -0.13 -0.55 8.40 8.20 1xesA1 ALA 116 HA -0.00 0.01 0.22 -0.75 4.34 3.82 1xesA1 ALA 116 HB3 -0.05 0.01 -0.15 -0.04 1.41 1.17 1xesA1 ILE 117 H 0.05 0.70 -0.18 -0.55 8.25 8.27 1xesA1 ILE 117 HA 0.33 -0.02 0.34 -0.75 4.18 4.08 1xesA1 ILE 117 HB 0.08 0.09 0.11 -0.04 1.89 2.14 1xesA1 ILE 117 HG12 0.16 -0.05 -0.05 -0.04 1.49 1.51 1xesA1 ILE 117 HG13 0.04 0.03 -0.00 -0.04 1.21 1.24 1xesA1 ILE 117 HG23 0.19 -0.01 -0.14 -0.04 0.93 0.93 1xesA1 ILE 117 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.74 1xesA1 GLN 118 H 0.06 0.50 -0.24 -0.55 8.47 8.25 1xesA1 GLN 118 HA 0.04 0.01 0.38 -0.75 4.36 4.03 1xesA1 GLN 118 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 1xesA1 GLN 118 HB3 0.02 0.08 0.16 -0.04 2.02 2.25 1xesA1 GLN 118 HG2 0.01 0.02 -0.15 -0.04 2.40 2.24 1xesA1 GLN 118 HG3 0.01 -0.03 0.05 -0.04 2.39 2.37 1xesA1 GLN 118 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1xesA1 GLN 118 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1xesA1 GLU 119 H 0.06 0.44 -0.21 -0.55 8.60 8.35 1xesA1 GLU 119 HA 0.04 0.01 0.41 -0.75 4.29 3.99 1xesA1 GLU 119 HB2 0.03 -0.02 0.14 -0.04 2.09 2.19 1xesA1 GLU 119 HB3 0.06 0.02 0.18 -0.04 1.99 2.21 1xesA1 GLU 119 HG2 0.06 0.12 -0.15 -0.04 2.34 2.33 1xesA1 GLU 119 HG3 0.02 -0.05 0.06 -0.04 2.34 2.34 1xesA1 TRP 120 H 0.26 0.51 -0.09 -0.55 7.97 8.11 1xesA1 TRP 120 HA -0.03 0.06 0.42 -0.75 4.62 4.33 1xesA1 TRP 120 HB2 -0.03 -0.04 0.04 -0.04 3.23 3.16 1xesA1 TRP 120 HB3 -0.03 0.11 0.14 -0.04 3.23 3.42 1xesA1 TRP 120 HD1 -0.02 0.06 0.05 -0.04 7.22 7.27 1xesA1 TRP 120 HE1 -0.02 -0.02 -0.08 -0.04 10.20 10.04 1xesA1 TRP 120 HE3 -0.03 0.07 -0.08 -0.04 7.59 7.51 1xesA1 TRP 120 HZ2 -0.01 0.05 -0.11 -0.04 7.44 7.32 1xesA1 TRP 120 HZ3 -0.04 -0.03 -0.29 -0.04 7.13 6.73 1xesA1 TRP 120 HH2 -0.03 -0.04 -0.28 -0.04 7.19 6.80 1xesA1 GLY 121 H 0.07 0.48 -0.31 -0.55 8.43 8.12 1xesA1 GLY 121 HA2 -0.10 0.02 0.29 -0.51 4.01 3.71 1xesA1 GLY 121 HA3 -0.15 0.12 0.43 -0.51 4.01 3.90 1xesA1 GLN 122 H -0.86 0.08 -0.26 -0.55 8.47 6.89 1xesA1 GLN 122 HA -0.49 0.16 0.82 -0.75 4.36 4.10 1xesA1 GLN 122 HB2 -3.24 -0.02 -0.10 -0.04 2.15 -1.24 1xesA1 GLN 122 HB3 -0.92 -0.07 0.06 -0.04 2.02 1.05 1xesA1 GLN 122 HG2 -1.18 0.17 -0.26 -0.04 2.40 1.09 1xesA1 GLN 122 HG3 -1.04 -0.03 -0.09 -0.04 2.39 1.19 1xesA1 GLN 122 HE21 -0.18 -0.03 -0.01 -0.04 6.97 6.71 1xesA1 GLN 122 HE22 -0.24 -0.00 -0.02 -0.04 7.69 7.39 1xesA1 SER 123 H -0.28 0.11 0.12 -0.55 8.46 7.87 1xesA1 SER 123 HA -0.09 0.13 0.50 -0.75 4.49 4.28 1xesA1 SER 123 HB2 -0.08 0.09 0.12 -0.04 3.95 4.03 1xesA1 SER 123 HB3 -0.09 0.02 0.13 -0.04 3.93 3.94 1xesA1 LYS 124 H 0.01 0.21 0.16 -0.55 8.42 8.24 1xesA1 LYS 124 HA 0.25 0.12 0.37 -0.75 4.32 4.30 1xesA1 LYS 124 HB2 0.02 0.01 0.07 -0.04 1.87 1.92 1xesA1 LYS 124 HB3 0.07 0.05 0.09 -0.04 1.79 1.95 1xesA1 LYS 124 HG2 -0.01 -0.11 0.09 -0.04 1.46 1.39 1xesA1 LYS 124 HG3 -0.06 0.02 -0.14 -0.04 1.46 1.25 1xesA1 LYS 124 HD2 -0.01 0.13 -0.12 -0.04 1.69 1.65 1xesA1 LYS 124 HD3 0.01 -0.06 0.01 -0.04 1.68 1.61 1xesA1 LYS 124 HE2 -0.00 0.10 0.03 -0.04 2.99 3.07 1xesA1 LYS 124 HE3 -0.00 -0.12 0.01 -0.04 2.99 2.84 1xesA1 SER 125 H -0.07 -0.00 -0.49 -0.55 8.46 7.35 1xesA1 SER 125 HA -0.70 0.07 0.40 -0.75 4.49 3.51 1xesA1 SER 125 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 1xesA1 SER 125 HB3 -0.09 -0.02 0.06 -0.04 3.93 3.84 1xesA1 GLY 126 H 0.07 0.42 -0.50 -0.55 8.43 7.88 1xesA1 GLY 126 HA2 0.09 0.10 0.49 -0.51 4.01 4.18 1xesA1 GLY 126 HA3 0.20 0.00 0.23 -0.51 4.01 3.93 1xesA1 ILE 127 H 0.09 0.40 -0.33 -0.55 8.25 7.86 1xesA1 ILE 127 HA 0.00 0.09 0.64 -0.75 4.18 4.16 1xesA1 ILE 127 HB -0.01 0.11 0.17 -0.04 1.89 2.12 1xesA1 ILE 127 HG12 -0.24 -0.01 -0.06 -0.04 1.49 1.14 1xesA1 ILE 127 HG13 0.21 -0.04 -0.02 -0.04 1.21 1.32 1xesA1 ILE 127 HG23 -0.05 -0.03 -0.07 -0.04 0.93 0.74 1xesA1 ILE 127 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.84 1xesA1 THR 128 H 0.06 0.42 0.44 -0.55 8.28 8.65 1xesA1 THR 128 HA -0.01 0.20 0.86 -0.75 4.39 4.68 1xesA1 THR 128 HB -0.04 -0.02 0.06 -0.04 4.32 4.28 1xesA1 THR 128 HG23 0.07 0.09 -0.07 -0.04 1.22 1.27 1xesA1 HIS 129 H 0.11 0.34 0.30 -0.55 8.41 8.62 1xesA1 HIS 129 HA -0.01 0.24 0.95 -0.75 4.63 5.06 1xesA1 HIS 129 HB2 -0.05 -0.12 -0.06 -0.04 3.26 2.99 1xesA1 HIS 129 HB3 -0.03 0.04 0.02 -0.04 3.20 3.19 1xesA1 HIS 129 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1xesA1 HIS 129 HE1 -0.00 0.06 -0.08 -0.04 7.75 7.69 1xesA1 LEU 130 H 0.07 0.74 0.25 -0.55 8.37 8.87 1xesA1 LEU 130 HA 0.01 0.33 0.96 -0.75 4.35 4.90 1xesA1 LEU 130 HB2 0.01 0.06 -0.14 -0.04 1.64 1.52 1xesA1 LEU 130 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.53 1xesA1 LEU 130 HG 0.09 -0.13 -0.42 -0.04 1.64 1.13 1xesA1 LEU 130 HD13 0.07 0.06 -0.12 -0.04 0.93 0.90 1xesA1 LEU 130 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 1xesA1 ILE 131 H -0.01 0.75 0.33 -0.55 8.25 8.77 1xesA1 ILE 131 HA -0.01 0.24 1.00 -0.75 4.18 4.65 1xesA1 ILE 131 HB -0.06 -0.04 0.18 -0.04 1.89 1.93 1xesA1 ILE 131 HG12 -0.04 0.03 -0.09 -0.04 1.49 1.36 1xesA1 ILE 131 HG13 -0.03 -0.01 -0.29 -0.04 1.21 0.84 1xesA1 ILE 131 HG23 -0.10 -0.02 -0.13 -0.04 0.93 0.64 1xesA1 ILE 131 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.58 1xesA1 PHE 132 H 0.04 0.65 0.34 -0.55 8.34 8.83 1xesA1 PHE 132 HA -0.06 0.28 1.12 -0.75 4.62 5.21 1xesA1 PHE 132 HB2 -0.01 0.08 -0.12 -0.04 3.15 3.06 1xesA1 PHE 132 HB3 -0.02 -0.13 0.07 -0.04 3.06 2.95 1xesA1 PHE 132 HD2 0.09 -0.04 -0.23 -0.04 7.28 7.06 1xesA1 PHE 132 HE2 0.15 -0.01 -0.19 -0.04 7.38 7.29 1xesA1 PHE 132 HZ 0.06 0.02 -0.18 -0.04 7.32 7.17 1xesA1 CYS 133 H -0.80 0.73 0.39 -0.55 8.50 8.28 1xesA1 CYS 133 HA -0.40 0.21 1.15 -0.75 4.58 4.79 1xesA1 CYS 133 HB2 -0.29 -0.00 -0.07 -0.04 2.97 2.57 1xesA1 CYS 133 HB3 -0.29 0.08 0.16 -0.04 2.97 2.87 1xesA1 SER 134 H -0.03 0.58 0.32 -0.55 8.46 8.78 1xesA1 SER 134 HA -0.09 0.12 0.64 -0.75 4.49 4.41 1xesA1 SER 134 HB2 0.13 0.04 0.00 -0.04 3.95 4.08 1xesA1 SER 134 HB3 0.35 0.01 0.03 -0.04 3.93 4.28 1xesA1 THR 135 H -0.03 0.19 0.23 -0.55 8.28 8.12 1xesA1 THR 135 HA -0.03 -0.12 0.46 -0.75 4.39 3.95 1xesA1 THR 135 HB -0.02 0.04 0.16 -0.04 4.32 4.46 1xesA1 THR 135 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 1xesA1 THR 136 H 0.06 0.21 -0.07 -0.55 8.28 7.93 1xesA1 THR 136 HA 0.06 0.15 0.74 -0.75 4.39 4.60 1xesA1 THR 136 HB -0.01 0.07 0.06 -0.04 4.32 4.40 1xesA1 THR 136 HG23 0.02 -0.00 -0.22 -0.04 1.22 0.98 1xesA1 THR 137 H -0.16 0.38 0.16 -0.55 8.28 8.11 1xesA1 THR 137 HA -0.14 0.15 0.65 -0.75 4.39 4.30 1xesA1 THR 137 HB -1.13 -0.01 -0.13 -0.04 4.32 3.01 1xesA1 THR 137 HG23 -0.79 0.03 -0.03 -0.04 1.22 0.38 1xesA1 PRO 138 HA -0.07 0.13 0.64 -0.51 4.44 4.63 1xesA1 PRO 138 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.24 1xesA1 PRO 138 HB3 -0.04 -0.04 0.10 -0.04 2.02 2.01 1xesA1 PRO 138 HG2 -0.07 0.05 0.05 -0.04 2.03 2.02 1xesA1 PRO 138 HG3 -0.04 0.09 0.01 -0.04 2.03 2.04 1xesA1 PRO 138 HD2 -0.10 0.06 0.16 -0.04 3.68 3.75 1xesA1 PRO 138 HD3 -0.06 0.10 0.03 -0.04 3.65 3.68 1xesA1 ASP 139 H -0.12 0.06 -0.10 -0.55 8.40 7.70 1xesA1 ASP 139 HA -0.07 0.25 0.92 -0.75 4.63 4.98 1xesA1 ASP 139 HB2 -0.07 0.15 -0.14 -0.04 2.71 2.60 1xesA1 ASP 139 HB3 -0.06 -0.02 0.05 -0.04 2.70 2.63 1xesA1 LEU 140 H -0.07 0.34 0.06 -0.55 8.37 8.15 1xesA1 LEU 140 HA -0.07 -0.06 0.41 -0.75 4.35 3.88 1xesA1 LEU 140 HB2 -0.05 0.01 0.10 -0.04 1.64 1.66 1xesA1 LEU 140 HB3 -0.06 0.02 0.00 -0.04 1.64 1.57 1xesA1 LEU 140 HG -0.04 0.05 -0.08 -0.04 1.64 1.53 1xesA1 LEU 140 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.66 1xesA1 LEU 140 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1xesA1 PRO 141 HA -0.08 0.01 0.35 -0.51 4.44 4.21 1xesA1 PRO 141 HB2 -0.25 0.04 -0.03 -0.04 2.28 1.99 1xesA1 PRO 141 HB3 -0.21 -0.00 0.08 -0.04 2.02 1.85 1xesA1 PRO 141 HG2 -1.02 0.07 0.05 -0.04 2.03 1.09 1xesA1 PRO 141 HG3 -0.39 0.04 0.04 -0.04 2.03 1.68 1xesA1 PRO 141 HD2 -0.25 0.07 0.20 -0.04 3.68 3.65 1xesA1 PRO 141 HD3 -0.22 0.19 0.37 -0.04 3.65 3.95 1xesA1 GLY 142 H 0.04 0.09 0.11 -0.55 8.43 8.13 1xesA1 GLY 142 HA2 -0.18 0.28 0.47 -0.51 4.01 4.07 1xesA1 GLY 142 HA3 0.02 0.00 0.34 -0.51 4.01 3.86 1xesA1 ALA 143 H -0.14 0.18 0.10 -0.55 8.40 7.99 1xesA1 ALA 143 HA -0.13 0.13 0.32 -0.75 4.34 3.91 1xesA1 ALA 143 HB3 -0.14 0.03 0.01 -0.04 1.41 1.28 1xesA1 ASP 144 H 0.12 0.03 -0.45 -0.55 8.40 7.55 1xesA1 ASP 144 HA -0.38 0.09 0.29 -0.75 4.63 3.88 1xesA1 ASP 144 HB2 0.07 0.11 -0.14 -0.04 2.71 2.71 1xesA1 ASP 144 HB3 0.18 0.00 -0.06 -0.04 2.70 2.78 1xesA1 PHE 145 H 0.14 0.27 -0.32 -0.55 8.34 7.87 1xesA1 PHE 145 HA -0.04 0.14 0.36 -0.75 4.62 4.33 1xesA1 PHE 145 HB2 -0.02 -0.07 0.04 -0.04 3.15 3.07 1xesA1 PHE 145 HB3 -0.04 0.12 0.01 -0.04 3.06 3.10 1xesA1 PHE 145 HD2 -0.02 0.00 -0.18 -0.04 7.28 7.03 1xesA1 PHE 145 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 1xesA1 PHE 145 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1xesA1 GLU 146 H 0.08 0.18 -0.21 -0.55 8.60 8.11 1xesA1 GLU 146 HA 0.02 0.08 0.36 -0.75 4.29 3.99 1xesA1 GLU 146 HB2 0.05 0.01 0.03 -0.04 2.09 2.14 1xesA1 GLU 146 HB3 -0.07 0.01 0.07 -0.04 1.99 1.96 1xesA1 GLU 146 HG2 -0.02 0.10 -0.01 -0.04 2.34 2.37 1xesA1 GLU 146 HG3 -0.04 -0.02 -0.20 -0.04 2.34 2.04 1xesA1 VAL 147 H -0.22 0.56 -0.23 -0.55 8.24 7.80 1xesA1 VAL 147 HA -0.09 0.05 0.40 -0.75 4.13 3.73 1xesA1 VAL 147 HB -0.26 0.05 0.03 -0.04 2.12 1.91 1xesA1 VAL 147 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 1xesA1 VAL 147 HG23 -0.33 0.03 -0.03 -0.04 0.95 0.58 1xesA1 ALA 148 H -0.16 0.44 -0.26 -0.55 8.40 7.88 1xesA1 ALA 148 HA -0.08 0.01 0.32 -0.75 4.34 3.84 1xesA1 ALA 148 HB3 -0.16 0.04 0.02 -0.04 1.41 1.26 1xesA1 LYS 149 H -0.28 0.44 -0.28 -0.55 8.42 7.76 1xesA1 LYS 149 HA -0.18 0.06 0.36 -0.75 4.32 3.82 1xesA1 LYS 149 HB2 -0.43 0.02 0.07 -0.04 1.87 1.49 1xesA1 LYS 149 HB3 -0.15 0.09 0.14 -0.04 1.79 1.84 1xesA1 LYS 149 HG2 -0.06 0.02 -0.23 -0.04 1.46 1.15 1xesA1 LYS 149 HG3 -0.10 -0.01 -0.01 -0.04 1.46 1.30 1xesA1 LYS 149 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 1xesA1 LYS 149 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1xesA1 LYS 149 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1xesA1 LYS 149 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.93 1xesA1 LEU 150 H -0.09 0.56 -0.09 -0.55 8.37 8.21 1xesA1 LEU 150 HA -0.03 0.01 0.39 -0.75 4.35 3.96 1xesA1 LEU 150 HB2 -0.04 0.07 0.11 -0.04 1.64 1.74 1xesA1 LEU 150 HB3 -0.02 -0.05 -0.00 -0.04 1.64 1.53 1xesA1 LEU 150 HG -0.04 0.18 0.05 -0.04 1.64 1.79 1xesA1 LEU 150 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1xesA1 LEU 150 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1xesA1 LEU 151 H -0.05 0.44 -0.36 -0.55 8.37 7.85 1xesA1 LEU 151 HA -0.01 0.06 0.51 -0.75 4.35 4.16 1xesA1 LEU 151 HB2 -0.03 0.05 0.05 -0.04 1.64 1.67 1xesA1 LEU 151 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.55 1xesA1 LEU 151 HG -0.01 0.04 -0.04 -0.04 1.64 1.59 1xesA1 LEU 151 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 1xesA1 LEU 151 HD23 0.01 0.00 -0.04 -0.04 0.89 0.81 1xesA1 GLY 152 H -0.05 0.35 -0.47 -0.55 8.43 7.72 1xesA1 GLY 152 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1xesA1 GLY 152 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.86 1xesA1 LEU 153 H -0.05 0.38 -0.11 -0.55 8.37 8.04 1xesA1 LEU 153 HA -0.05 0.05 0.34 -0.75 4.35 3.94 1xesA1 LEU 153 HB2 -0.05 -0.04 -0.06 -0.04 1.64 1.45 1xesA1 LEU 153 HB3 -0.03 0.03 0.00 -0.04 1.64 1.60 1xesA1 LEU 153 HG -0.04 0.01 -0.05 -0.04 1.64 1.52 1xesA1 LEU 153 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1xesA1 LEU 153 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 1xesA1 HIS 154 H -0.02 0.16 0.10 -0.55 8.41 8.10 1xesA1 HIS 154 HA -0.02 0.10 0.41 -0.75 4.63 4.36 1xesA1 HIS 154 HB2 -0.01 0.10 0.10 -0.04 3.26 3.42 1xesA1 HIS 154 HB3 -0.01 -0.15 0.01 -0.04 3.20 3.00 1xesA1 HIS 154 HD2 0.01 0.08 0.05 -0.04 6.97 7.06 1xesA1 HIS 154 HE1 0.00 -0.04 0.02 -0.04 7.75 7.68 1xesA1 PRO 155 HA -0.01 0.09 0.37 -0.51 4.44 4.38 1xesA1 PRO 155 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.25 1xesA1 PRO 155 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1xesA1 PRO 155 HG2 -0.02 0.00 0.07 -0.04 2.03 2.04 1xesA1 PRO 155 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1xesA1 PRO 155 HD2 -0.06 0.05 0.19 -0.04 3.68 3.82 1xesA1 PRO 155 HD3 0.03 0.20 0.21 -0.04 3.65 4.05 1xesA1 SER 156 H 0.02 0.05 -0.35 -0.55 8.46 7.64 1xesA1 SER 156 HA 0.00 0.12 0.44 -0.75 4.49 4.29 1xesA1 SER 156 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1xesA1 SER 156 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.84 1xesA1 VAL 157 H 0.02 0.41 -0.57 -0.55 8.24 7.54 1xesA1 VAL 157 HA -0.05 0.17 0.37 -0.75 4.13 3.86 1xesA1 VAL 157 HB -0.02 0.00 -0.09 -0.04 2.12 1.97 1xesA1 VAL 157 HG13 -0.02 -0.05 -0.55 -0.04 0.97 0.30 1xesA1 VAL 157 HG23 0.01 0.05 -0.07 -0.04 0.95 0.89 1xesA1 LYS 158 H -0.20 0.63 0.35 -0.55 8.42 8.65 1xesA1 LYS 158 HA -0.04 0.03 0.62 -0.75 4.32 4.18 1xesA1 LYS 158 HB2 -0.40 0.01 0.27 -0.04 1.87 1.71 1xesA1 LYS 158 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 1xesA1 LYS 158 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 1xesA1 LYS 158 HG3 -0.19 0.20 0.14 -0.04 1.46 1.57 1xesA1 LYS 158 HD2 -0.35 0.01 0.03 -0.04 1.69 1.33 1xesA1 LYS 158 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 1xesA1 LYS 158 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 1xesA1 LYS 158 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.89 1xesA1 ARG 159 H 0.02 0.17 0.20 -0.55 8.46 8.30 1xesA1 ARG 159 HA 0.04 0.31 0.98 -0.75 4.34 4.92 1xesA1 ARG 159 HB2 0.06 -0.04 0.02 -0.04 1.90 1.90 1xesA1 ARG 159 HB3 0.06 -0.14 -0.10 -0.04 1.80 1.57 1xesA1 ARG 159 HG2 0.01 -0.02 -0.20 -0.04 1.67 1.43 1xesA1 ARG 159 HG3 0.01 0.24 -0.28 -0.04 1.67 1.60 1xesA1 ARG 159 HD2 0.06 -0.21 -0.31 -0.04 3.22 2.72 1xesA1 ARG 159 HD3 -0.04 0.06 -0.15 -0.04 3.22 3.05 1xesA1 VAL 160 H 0.03 0.58 0.33 -0.55 8.24 8.64 1xesA1 VAL 160 HA 0.02 0.12 0.77 -0.75 4.13 4.27 1xesA1 VAL 160 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 1xesA1 VAL 160 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.71 1xesA1 VAL 160 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 1xesA1 GLY 161 H -0.02 0.20 0.15 -0.55 8.43 8.21 1xesA1 GLY 161 HA2 -0.21 0.26 1.01 -0.51 4.01 4.55 1xesA1 GLY 161 HA3 -0.26 -0.10 0.33 -0.51 4.01 3.46 1xesA1 VAL 162 H -0.64 0.91 0.38 -0.55 8.24 8.34 1xesA1 VAL 162 HA -0.46 0.19 0.88 -0.75 4.13 3.98 1xesA1 VAL 162 HB -0.41 -0.06 0.12 -0.04 2.12 1.73 1xesA1 VAL 162 HG13 -0.86 -0.03 -0.13 -0.04 0.97 -0.08 1xesA1 VAL 162 HG23 -0.28 0.03 -0.25 -0.04 0.95 0.41 1xesA1 PHE 163 H -0.13 0.30 0.08 -0.55 8.34 8.04 1xesA1 PHE 163 HA 0.02 0.35 1.00 -0.75 4.62 5.23 1xesA1 PHE 163 HB2 0.07 0.06 -0.01 -0.04 3.15 3.23 1xesA1 PHE 163 HB3 0.05 -0.02 -0.03 -0.04 3.06 3.02 1xesA1 PHE 163 HD2 0.07 0.15 -0.13 -0.04 7.28 7.34 1xesA1 PHE 163 HE2 0.24 0.03 -0.09 -0.04 7.38 7.52 1xesA1 PHE 163 HZ 0.14 -0.23 -0.03 -0.04 7.32 7.16 1xesA1 GLN 164 H 0.18 0.46 0.21 -0.55 8.47 8.76 1xesA1 GLN 164 HA 0.05 0.08 0.43 -0.75 4.36 4.17 1xesA1 GLN 164 HB2 0.10 0.10 -0.09 -0.04 2.15 2.22 1xesA1 GLN 164 HB3 0.04 -0.01 0.24 -0.04 2.02 2.24 1xesA1 GLN 164 HG2 0.05 0.03 0.15 -0.04 2.40 2.59 1xesA1 GLN 164 HG3 0.10 -0.07 0.12 -0.04 2.39 2.50 1xesA1 GLN 164 HE21 0.03 -0.00 0.04 -0.04 6.97 7.00 1xesA1 GLN 164 HE22 0.03 0.01 0.05 -0.04 7.69 7.75 1xesA1 HIS 165 H 0.09 -0.03 -0.27 -0.55 8.41 7.66 1xesA1 HIS 165 HA -0.09 0.24 0.68 -0.75 4.63 4.70 1xesA1 HIS 165 HB2 -0.29 -0.08 -0.04 -0.04 3.26 2.81 1xesA1 HIS 165 HB3 -0.62 -0.07 -0.11 -0.04 3.20 2.36 1xesA1 HIS 165 HD2 0.21 -0.04 -0.10 -0.04 6.97 7.00 1xesA1 HIS 165 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.73 1xesA1 GLY 166 H -0.21 0.03 0.05 -0.55 8.43 7.76 1xesA1 GLY 166 HA2 -0.21 0.04 0.29 -0.51 4.01 3.63 1xesA1 GLY 166 HA3 -0.28 0.29 0.91 -0.51 4.01 4.41 1xesA1 CYS 167 H -0.23 0.26 0.20 -0.55 8.50 8.18 1xesA1 CYS 167 HA -0.33 -0.10 0.28 -0.75 4.58 3.67 1xesA1 CYS 167 HB2 -0.13 0.08 0.27 -0.04 2.97 3.15 1xesA1 CYS 167 HB3 -0.62 0.06 0.11 -0.04 2.97 2.48 1xesA1 PHE 168 H -0.44 0.14 -0.54 -0.55 8.34 6.95 1xesA1 PHE 168 HA -0.21 0.05 0.49 -0.75 4.62 4.19 1xesA1 PHE 168 HB2 -0.04 0.01 -0.28 -0.04 3.15 2.80 1xesA1 PHE 168 HB3 -0.02 0.00 -0.65 -0.04 3.06 2.36 1xesA1 PHE 168 HD2 -0.01 -0.16 -0.45 -0.04 7.28 6.62 1xesA1 PHE 168 HE2 0.06 0.13 -0.09 -0.04 7.38 7.43 1xesA1 PHE 168 HZ -0.05 0.06 -0.05 -0.04 7.32 7.24 1xesA1 ALA 169 H -0.46 0.48 -0.39 -0.55 8.40 7.48 1xesA1 ALA 169 HA -0.01 -0.01 0.21 -0.75 4.34 3.78 1xesA1 ALA 169 HB3 -0.29 0.02 -0.01 -0.04 1.41 1.10 1xesA1 GLY 170 H -0.19 0.20 -0.45 -0.55 8.43 7.45 1xesA1 GLY 170 HA2 -0.21 0.08 0.37 -0.51 4.01 3.74 1xesA1 GLY 170 HA3 -0.31 0.18 0.27 -0.51 4.01 3.64 1xesA1 GLY 171 H -0.03 0.38 -0.24 -0.55 8.43 7.99 1xesA1 GLY 171 HA2 -0.02 0.16 0.46 -0.51 4.01 4.09 1xesA1 GLY 171 HA3 -0.02 0.07 0.16 -0.51 4.01 3.71 1xesA1 THR 172 H 0.07 0.16 -0.12 -0.55 8.28 7.84 1xesA1 THR 172 HA 0.01 0.08 0.25 -0.75 4.39 3.98 1xesA1 THR 172 HB -0.02 0.05 0.04 -0.04 4.32 4.35 1xesA1 THR 172 HG23 0.04 0.01 -0.16 -0.04 1.22 1.07 1xesA1 VAL 173 H -0.04 0.59 -0.28 -0.55 8.24 7.96 1xesA1 VAL 173 HA -0.08 0.04 0.30 -0.75 4.13 3.63 1xesA1 VAL 173 HB -0.07 0.00 -0.07 -0.04 2.12 1.94 1xesA1 VAL 173 HG13 -0.14 0.03 -0.11 -0.04 0.97 0.71 1xesA1 VAL 173 HG23 0.07 0.04 -0.18 -0.04 0.95 0.84 1xesA1 LEU 174 H -0.02 0.31 -0.55 -0.55 8.37 7.56 1xesA1 LEU 174 HA -0.07 0.06 0.45 -0.75 4.35 4.04 1xesA1 LEU 174 HB2 -0.04 0.13 0.04 -0.04 1.64 1.74 1xesA1 LEU 174 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.43 1xesA1 LEU 174 HG 0.06 0.08 -0.06 -0.04 1.64 1.67 1xesA1 LEU 174 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1xesA1 LEU 174 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 1xesA1 ARG 175 H -0.06 0.47 -0.14 -0.55 8.46 8.18 1xesA1 ARG 175 HA -0.09 0.05 0.34 -0.75 4.34 3.88 1xesA1 ARG 175 HB2 -0.11 -0.01 -0.01 -0.04 1.90 1.74 1xesA1 ARG 175 HB3 -0.06 0.10 0.11 -0.04 1.80 1.91 1xesA1 ARG 175 HG2 -0.08 0.01 -0.27 -0.04 1.67 1.29 1xesA1 ARG 175 HG3 -0.13 -0.00 -0.08 -0.04 1.67 1.42 1xesA1 ARG 175 HD2 -0.14 0.01 -0.15 -0.04 3.22 2.90 1xesA1 ARG 175 HD3 -0.17 -0.01 -0.18 -0.04 3.22 2.82 1xesA1 MET 176 H -0.06 0.48 -0.24 -0.55 8.47 8.10 1xesA1 MET 176 HA -0.06 0.06 0.40 -0.75 4.52 4.17 1xesA1 MET 176 HB2 -0.07 0.04 0.03 -0.04 2.15 2.11 1xesA1 MET 176 HB3 -0.06 -0.01 -0.08 -0.04 2.03 1.84 1xesA1 MET 176 HG2 -0.05 -0.01 -0.07 -0.04 2.63 2.46 1xesA1 MET 176 HG3 -0.05 0.14 -0.04 -0.04 2.56 2.57 1xesA1 MET 176 HE3 -0.08 0.01 -0.12 -0.04 2.10 1.87 1xesA1 ALA 177 H -0.07 0.50 -0.27 -0.55 8.40 8.01 1xesA1 ALA 177 HA -0.10 -0.00 0.31 -0.75 4.34 3.79 1xesA1 ALA 177 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1xesA1 LYS 178 H -0.06 0.50 -0.41 -0.55 8.42 7.90 1xesA1 LYS 178 HA -0.02 -0.03 0.36 -0.75 4.32 3.87 1xesA1 LYS 178 HB2 -0.02 0.01 0.04 -0.04 1.87 1.85 1xesA1 LYS 178 HB3 -0.05 0.12 0.08 -0.04 1.79 1.90 1xesA1 LYS 178 HG2 0.00 -0.01 -0.28 -0.04 1.46 1.14 1xesA1 LYS 178 HG3 0.06 -0.05 0.04 -0.04 1.46 1.47 1xesA1 LYS 178 HD2 0.04 0.01 -0.28 -0.04 1.69 1.41 1xesA1 LYS 178 HD3 -0.03 -0.07 -0.13 -0.04 1.68 1.40 1xesA1 LYS 178 HE2 0.11 0.02 -0.15 -0.04 2.99 2.93 1xesA1 LYS 178 HE3 0.06 -0.07 -0.06 -0.04 2.99 2.89 1xesA1 ASP 179 H -0.06 0.33 -0.21 -0.55 8.40 7.91 1xesA1 ASP 179 HA -0.04 0.06 0.38 -0.75 4.63 4.28 1xesA1 ASP 179 HB2 -0.05 0.07 0.09 -0.04 2.71 2.78 1xesA1 ASP 179 HB3 -0.04 -0.02 -0.01 -0.04 2.70 2.59 1xesA1 LEU 180 H -0.09 0.44 -0.19 -0.55 8.37 7.98 1xesA1 LEU 180 HA -0.12 0.06 0.40 -0.75 4.35 3.93 1xesA1 LEU 180 HB2 -0.17 0.03 0.05 -0.04 1.64 1.51 1xesA1 LEU 180 HB3 -0.44 -0.00 -0.14 -0.04 1.64 1.02 1xesA1 LEU 180 HG -0.10 0.01 -0.06 -0.04 1.64 1.45 1xesA1 LEU 180 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.78 1xesA1 LEU 180 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.61 1xesA1 ALA 181 H -0.12 0.59 -0.17 -0.55 8.40 8.16 1xesA1 ALA 181 HA -0.13 0.09 0.40 -0.75 4.34 3.96 1xesA1 ALA 181 HB3 -0.07 -0.04 -0.03 -0.04 1.41 1.23 1xesA1 GLU 182 H -0.05 0.54 -0.11 -0.55 8.60 8.43 1xesA1 GLU 182 HA -0.03 0.05 0.41 -0.75 4.29 3.97 1xesA1 GLU 182 HB2 -0.03 0.06 0.09 -0.04 2.09 2.18 1xesA1 GLU 182 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.92 1xesA1 GLU 182 HG2 -0.01 0.21 0.03 -0.04 2.34 2.52 1xesA1 GLU 182 HG3 0.00 -0.06 0.08 -0.04 2.34 2.32 1xesA1 ASN 183 H -0.05 0.43 -0.27 -0.55 8.53 8.09 1xesA1 ASN 183 HA -0.02 0.13 0.77 -0.75 4.76 4.89 1xesA1 ASN 183 HB2 -0.02 -0.01 0.10 -0.04 2.88 2.91 1xesA1 ASN 183 HB3 -0.02 0.04 0.07 -0.04 2.79 2.84 1xesA1 ASN 183 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 1xesA1 ASN 183 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 1xesA1 ASN 184 H -0.04 0.27 -0.55 -0.55 8.53 7.68 1xesA1 ASN 184 HA 0.00 0.36 0.97 -0.75 4.76 5.33 1xesA1 ASN 184 HB2 -0.03 0.09 0.15 -0.04 2.88 3.05 1xesA1 ASN 184 HB3 0.08 -0.02 0.01 -0.04 2.79 2.82 1xesA1 ASN 184 HD21 0.02 -0.12 -0.10 -0.04 7.03 6.79 1xesA1 ASN 184 HD22 -0.09 0.52 0.05 -0.04 7.74 8.18 1xesA1 ARG 185 H -0.02 0.78 0.04 -0.55 8.46 8.71 1xesA1 ARG 185 HA -0.01 -0.11 0.31 -0.75 4.34 3.78 1xesA1 ARG 185 HB2 -0.03 0.35 -0.32 -0.04 1.90 1.85 1xesA1 ARG 185 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.77 1xesA1 ARG 185 HG2 -0.01 -0.06 -0.16 -0.04 1.67 1.40 1xesA1 ARG 185 HG3 -0.01 -0.14 0.04 -0.04 1.67 1.52 1xesA1 ARG 185 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.16 1xesA1 ARG 185 HD3 -0.02 -0.15 0.02 -0.04 3.22 3.02 1xesA1 GLY 186 H 0.01 0.11 0.21 -0.55 8.43 8.22 1xesA1 GLY 186 HA2 0.04 -0.00 0.37 -0.51 4.01 3.91 1xesA1 GLY 186 HA3 0.03 0.06 0.50 -0.51 4.01 4.09 1xesA1 ALA 187 H 0.03 0.51 -0.39 -0.55 8.40 8.00 1xesA1 ALA 187 HA 0.11 -0.02 0.40 -0.75 4.34 4.07 1xesA1 ALA 187 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 1xesA1 ARG 188 H 0.09 0.10 0.26 -0.55 8.46 8.35 1xesA1 ARG 188 HA -0.10 0.21 0.86 -0.75 4.34 4.57 1xesA1 ARG 188 HB2 0.05 0.18 0.25 -0.04 1.90 2.35 1xesA1 ARG 188 HB3 -0.32 -0.09 -0.02 -0.04 1.80 1.32 1xesA1 ARG 188 HG2 0.13 0.23 -0.32 -0.04 1.67 1.67 1xesA1 ARG 188 HG3 0.42 -0.05 -0.07 -0.04 1.67 1.94 1xesA1 ARG 188 HD2 -0.03 -0.10 -0.11 -0.04 3.22 2.93 1xesA1 ARG 188 HD3 -0.02 0.10 0.05 -0.04 3.22 3.31 1xesA1 VAL 189 H -0.15 0.85 0.29 -0.55 8.24 8.68 1xesA1 VAL 189 HA -0.04 0.17 0.95 -0.75 4.13 4.45 1xesA1 VAL 189 HB -0.13 -0.07 0.09 -0.04 2.12 1.97 1xesA1 VAL 189 HG13 -0.06 -0.02 -0.32 -0.04 0.97 0.53 1xesA1 VAL 189 HG23 -0.21 0.03 -0.16 -0.04 0.95 0.57 1xesA1 LEU 190 H -0.07 0.72 0.40 -0.55 8.37 8.87 1xesA1 LEU 190 HA -0.18 0.26 0.90 -0.75 4.35 4.57 1xesA1 LEU 190 HB2 -0.13 0.03 0.11 -0.04 1.64 1.61 1xesA1 LEU 190 HB3 -0.05 0.00 0.27 -0.04 1.64 1.81 1xesA1 LEU 190 HG -0.03 -0.08 -0.25 -0.04 1.64 1.24 1xesA1 LEU 190 HD13 -0.09 0.04 -0.01 -0.04 0.93 0.84 1xesA1 LEU 190 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.75 1xesA1 VAL 191 H -0.13 0.70 0.36 -0.55 8.24 8.63 1xesA1 VAL 191 HA -0.07 0.23 1.01 -0.75 4.13 4.54 1xesA1 VAL 191 HB -0.17 -0.08 0.08 -0.04 2.12 1.91 1xesA1 VAL 191 HG13 -0.11 -0.02 -0.20 -0.04 0.97 0.60 1xesA1 VAL 191 HG23 -0.12 0.04 -0.24 -0.04 0.95 0.59 1xesA1 ILE 192 H -0.07 0.69 0.41 -0.55 8.25 8.73 1xesA1 ILE 192 HA -0.05 0.37 1.22 -0.75 4.18 4.96 1xesA1 ILE 192 HB 0.12 -0.11 0.09 -0.04 1.89 1.95 1xesA1 ILE 192 HG12 0.01 0.06 -0.08 -0.04 1.49 1.45 1xesA1 ILE 192 HG13 0.02 -0.09 -0.55 -0.04 1.21 0.55 1xesA1 ILE 192 HG23 0.04 0.01 -0.11 -0.04 0.93 0.82 1xesA1 ILE 192 HD13 0.13 0.00 -0.15 -0.04 0.88 0.81 1xesA1 CYS 193 H -0.04 0.66 0.36 -0.55 8.50 8.93 1xesA1 CYS 193 HA -0.31 0.22 0.96 -0.75 4.58 4.69 1xesA1 CYS 193 HB2 0.02 -0.02 0.10 -0.04 2.97 3.02 1xesA1 CYS 193 HB3 -0.12 -0.12 -0.13 -0.04 2.97 2.56 1xesA1 SER 194 H -0.30 0.69 0.37 -0.55 8.46 8.67 1xesA1 SER 194 HA -0.01 0.23 1.13 -0.75 4.49 5.08 1xesA1 SER 194 HB2 0.07 -0.00 -0.09 -0.04 3.95 3.88 1xesA1 SER 194 HB3 0.11 -0.05 0.14 -0.04 3.93 4.09 1xesA1 GLU 195 H -0.00 0.79 0.43 -0.55 8.60 9.26 1xesA1 GLU 195 HA -0.01 0.05 1.09 -0.75 4.29 4.66 1xesA1 GLU 195 HB2 -0.05 0.17 0.14 -0.04 2.09 2.31 1xesA1 GLU 195 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 1xesA1 GLU 195 HG2 -0.09 -0.06 -0.40 -0.04 2.34 1.76 1xesA1 GLU 195 HG3 -0.11 0.09 -0.01 -0.04 2.34 2.27 1xesA1 THR 196 H 0.01 0.21 0.25 -0.55 8.28 8.21 1xesA1 THR 196 HA 0.07 0.22 0.83 -0.75 4.39 4.75 1xesA1 THR 196 HB 0.02 0.16 -0.08 -0.04 4.32 4.38 1xesA1 THR 196 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1xesA1 THR 197 H 0.13 0.27 0.07 -0.55 8.28 8.20 1xesA1 THR 197 HA 0.15 0.09 0.51 -0.75 4.39 4.38 1xesA1 THR 197 HB 0.29 0.04 0.14 -0.04 4.32 4.75 1xesA1 THR 197 HG23 0.20 0.10 -0.20 -0.04 1.22 1.27 1xesA1 ALA 198 H 0.14 0.01 -0.62 -0.55 8.40 7.39 1xesA1 ALA 198 HA 0.18 0.14 0.41 -0.75 4.34 4.32 1xesA1 ALA 198 HB3 0.17 0.00 0.00 -0.04 1.41 1.54 1xesA1 VAL 199 H 0.11 0.15 -0.30 -0.55 8.24 7.65 1xesA1 VAL 199 HA 0.09 0.16 0.65 -0.75 4.13 4.28 1xesA1 VAL 199 HB 0.05 -0.05 0.04 -0.04 2.12 2.11 1xesA1 VAL 199 HG13 0.05 0.07 0.03 -0.04 0.97 1.08 1xesA1 VAL 199 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 1xesA1 THR 200 H 0.19 -0.04 -0.14 -0.55 8.28 7.74 1xesA1 THR 200 HA 0.24 0.40 1.03 -0.75 4.39 5.30 1xesA1 THR 200 HB 0.43 0.02 0.02 -0.04 4.32 4.75 1xesA1 THR 200 HG23 0.07 -0.03 -0.13 -0.04 1.22 1.09 1xesA1 PHE 201 H 0.35 0.52 0.13 -0.55 8.34 8.79 1xesA1 PHE 201 HA 0.19 -0.02 0.46 -0.75 4.62 4.50 1xesA1 PHE 201 HB2 0.17 -0.11 0.10 -0.04 3.15 3.26 1xesA1 PHE 201 HB3 0.14 -0.03 0.09 -0.04 3.06 3.23 1xesA1 PHE 201 HD2 0.17 0.07 -0.27 -0.04 7.28 7.20 1xesA1 PHE 201 HE2 0.23 -0.01 -0.17 -0.04 7.38 7.39 1xesA1 PHE 201 HZ 0.09 -0.04 -0.14 -0.04 7.32 7.19 1xesA1 ARG 202 H -0.43 0.20 0.29 -0.55 8.46 7.97 1xesA1 ARG 202 HA 0.05 0.45 0.55 -0.75 4.34 4.63 1xesA1 ARG 202 HB2 -0.03 0.21 0.30 -0.04 1.90 2.34 1xesA1 ARG 202 HB3 0.02 0.09 -0.14 -0.04 1.80 1.74 1xesA1 ARG 202 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.56 1xesA1 ARG 202 HG3 0.12 0.15 -0.15 -0.04 1.67 1.74 1xesA1 ARG 202 HD2 -0.29 -0.23 -0.01 -0.04 3.22 2.65 1xesA1 ARG 202 HD3 -0.48 0.15 0.04 -0.04 3.22 2.89 1xesA1 GLY 203 H -0.02 0.60 -0.22 -0.55 8.43 8.24 1xesA1 GLY 203 HA2 -0.39 0.01 0.39 -0.51 4.01 3.51 1xesA1 GLY 203 HA3 -0.15 0.10 0.20 -0.51 4.01 3.65 1xesA1 PRO 204 HA -0.17 0.09 0.53 -0.51 4.44 4.38 1xesA1 PRO 204 HB2 -0.22 -0.08 -0.06 -0.04 2.28 1.87 1xesA1 PRO 204 HB3 -0.38 0.07 0.03 -0.04 2.02 1.70 1xesA1 PRO 204 HG2 -0.47 -0.03 0.02 -0.04 2.03 1.51 1xesA1 PRO 204 HG3 -1.42 0.02 -0.01 -0.04 2.03 0.58 1xesA1 PRO 204 HD2 -0.57 0.16 0.19 -0.04 3.68 3.42 1xesA1 PRO 204 HD3 -1.17 0.18 0.12 -0.04 3.65 2.73 1xesA1 SER 205 H -0.25 0.25 0.09 -0.55 8.46 8.01 1xesA1 SER 205 HA -0.34 0.14 0.73 -0.75 4.49 4.27 1xesA1 SER 205 HB2 -1.78 0.17 -0.11 -0.04 3.95 2.18 1xesA1 SER 205 HB3 -1.10 0.05 0.06 -0.04 3.93 2.91 1xesA1 GLU 206 H -0.12 0.24 0.11 -0.55 8.60 8.28 1xesA1 GLU 206 HA -0.04 0.13 0.43 -0.75 4.29 4.05 1xesA1 GLU 206 HB2 -0.02 0.03 0.12 -0.04 2.09 2.18 1xesA1 GLU 206 HB3 -0.03 0.01 0.12 -0.04 1.99 2.04 1xesA1 GLU 206 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1xesA1 GLU 206 HG3 -0.05 0.05 -0.41 -0.04 2.34 1.89 1xesA1 THR 207 H -0.10 0.06 -0.33 -0.55 8.28 7.35 1xesA1 THR 207 HA -0.14 0.21 0.76 -0.75 4.39 4.47 1xesA1 THR 207 HB -0.29 0.04 0.12 -0.04 4.32 4.15 1xesA1 THR 207 HG23 -0.06 0.01 -0.02 -0.04 1.22 1.10 1xesA1 HIS 208 H -0.08 0.39 -0.46 -0.55 8.41 7.71 1xesA1 HIS 208 HA -0.03 0.17 0.82 -0.75 4.63 4.84 1xesA1 HIS 208 HB2 -0.19 0.05 0.17 -0.04 3.26 3.25 1xesA1 HIS 208 HB3 0.03 -0.04 0.20 -0.04 3.20 3.35 1xesA1 HIS 208 HD2 0.08 -0.01 0.02 -0.04 6.97 7.01 1xesA1 HIS 208 HE1 0.11 0.00 -0.09 -0.04 7.75 7.73 1xesA1 LEU 209 H -0.03 0.26 -0.08 -0.55 8.37 7.98 1xesA1 LEU 209 HA 0.03 0.12 0.46 -0.75 4.35 4.20 1xesA1 LEU 209 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 1xesA1 LEU 209 HB3 0.04 0.03 0.09 -0.04 1.64 1.75 1xesA1 LEU 209 HG -0.02 0.07 0.02 -0.04 1.64 1.67 1xesA1 LEU 209 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1xesA1 LEU 209 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1xesA1 ASP 210 H 0.03 0.10 -0.23 -0.55 8.40 7.75 1xesA1 ASP 210 HA 0.08 0.12 0.55 -0.75 4.63 4.62 1xesA1 ASP 210 HB2 0.11 -0.08 0.18 -0.04 2.71 2.88 1xesA1 ASP 210 HB3 0.06 0.17 0.23 -0.04 2.70 3.13 1xesA1 SER 211 H -0.01 0.19 -0.12 -0.55 8.46 7.98 1xesA1 SER 211 HA -0.61 0.07 0.46 -0.75 4.49 3.65 1xesA1 SER 211 HB2 -0.22 0.00 0.19 -0.04 3.95 3.88 1xesA1 SER 211 HB3 0.00 0.15 0.18 -0.04 3.93 4.22 1xesA1 LEU 212 H 0.03 0.14 -0.37 -0.55 8.37 7.63 1xesA1 LEU 212 HA 0.03 0.10 0.38 -0.75 4.35 4.10 1xesA1 LEU 212 HB2 0.05 -0.03 0.14 -0.04 1.64 1.75 1xesA1 LEU 212 HB3 0.11 0.22 0.14 -0.04 1.64 2.07 1xesA1 LEU 212 HG 0.47 0.02 -0.09 -0.04 1.64 1.99 1xesA1 LEU 212 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 1xesA1 LEU 212 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.01 1xesA1 VAL 213 H 0.09 0.32 -0.21 -0.55 8.24 7.89 1xesA1 VAL 213 HA 0.07 0.04 0.40 -0.75 4.13 3.89 1xesA1 VAL 213 HB 0.09 0.16 0.18 -0.04 2.12 2.50 1xesA1 VAL 213 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1xesA1 VAL 213 HG23 0.06 0.03 0.07 -0.04 0.95 1.06 1xesA1 GLY 214 H 0.15 0.37 -0.25 -0.55 8.43 8.15 1xesA1 GLY 214 HA2 -1.19 -0.04 0.45 -0.51 4.01 2.72 1xesA1 GLY 214 HA3 -0.29 0.07 0.32 -0.51 4.01 3.59 1xesA1 GLN 215 H 0.02 0.41 -0.26 -0.55 8.47 8.09 1xesA1 GLN 215 HA -0.04 0.02 0.42 -0.75 4.36 4.01 1xesA1 GLN 215 HB2 -0.18 0.10 0.09 -0.04 2.15 2.12 1xesA1 GLN 215 HB3 -0.60 -0.05 0.08 -0.04 2.02 1.42 1xesA1 GLN 215 HG2 -0.01 0.26 0.08 -0.04 2.40 2.69 1xesA1 GLN 215 HG3 -0.15 0.02 -0.01 -0.04 2.39 2.20 1xesA1 GLN 215 HE21 0.21 0.32 0.04 -0.04 6.97 7.50 1xesA1 GLN 215 HE22 0.15 -0.03 0.02 -0.04 7.69 7.79 1xesA1 ALA 216 H 0.03 0.29 -0.49 -0.55 8.40 7.69 1xesA1 ALA 216 HA 0.07 0.13 0.73 -0.75 4.34 4.52 1xesA1 ALA 216 HB3 -0.15 -0.00 0.03 -0.04 1.41 1.24 1xesA1 LEU 217 H -0.22 0.19 -0.03 -0.55 8.37 7.76 1xesA1 LEU 217 HA -0.04 0.23 0.99 -0.75 4.35 4.78 1xesA1 LEU 217 HB2 -0.12 -0.04 0.15 -0.04 1.64 1.59 1xesA1 LEU 217 HB3 0.07 -0.04 0.10 -0.04 1.64 1.72 1xesA1 LEU 217 HG -0.08 0.27 0.06 -0.04 1.64 1.85 1xesA1 LEU 217 HD13 0.04 -0.03 0.07 -0.04 0.93 0.97 1xesA1 LEU 217 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.71 1xesA1 PHE 218 H -0.30 0.46 0.20 -0.55 8.34 8.15 1xesA1 PHE 218 HA -0.03 0.18 0.67 -0.75 4.62 4.68 1xesA1 PHE 218 HB2 -0.01 0.03 0.12 -0.04 3.15 3.25 1xesA1 PHE 218 HB3 -0.04 -0.07 0.07 -0.04 3.06 2.98 1xesA1 PHE 218 HD2 -0.16 -0.00 -0.04 -0.04 7.28 7.04 1xesA1 PHE 218 HE2 -1.03 0.01 0.01 -0.04 7.38 6.33 1xesA1 PHE 218 HZ -0.34 -0.03 -0.00 -0.04 7.32 6.91 1xesA1 GLY 219 H 0.10 0.54 0.15 -0.55 8.43 8.67 1xesA1 GLY 219 HA2 0.08 0.13 0.84 -0.51 4.01 4.56 1xesA1 GLY 219 HA3 0.06 0.24 0.31 -0.51 4.01 4.11 1xesA1 ASP 220 H 0.12 0.56 0.41 -0.55 8.40 8.94 1xesA1 ASP 220 HA 0.05 0.14 1.01 -0.75 4.63 5.08 1xesA1 ASP 220 HB2 0.15 0.18 0.17 -0.04 2.71 3.16 1xesA1 ASP 220 HB3 0.10 0.02 0.21 -0.04 2.70 2.99 1xesA1 GLY 221 H 0.03 0.54 0.48 -0.55 8.43 8.93 1xesA1 GLY 221 HA2 0.08 0.14 0.65 -0.51 4.01 4.37 1xesA1 GLY 221 HA3 -0.04 0.08 0.55 -0.51 4.01 4.09 1xesA1 ALA 222 H 0.19 0.73 0.47 -0.55 8.40 9.25 1xesA1 ALA 222 HA 0.07 0.24 1.09 -0.75 4.34 4.99 1xesA1 ALA 222 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.36 1xesA1 SER 223 H 0.06 0.53 0.48 -0.55 8.46 8.99 1xesA1 SER 223 HA -0.11 0.32 1.13 -0.75 4.49 5.08 1xesA1 SER 223 HB2 0.07 0.06 0.08 -0.04 3.95 4.12 1xesA1 SER 223 HB3 0.17 0.01 0.04 -0.04 3.93 4.10 1xesA1 ALA 224 H -0.10 0.65 0.40 -0.55 8.40 8.80 1xesA1 ALA 224 HA -0.07 0.36 1.02 -0.75 4.34 4.90 1xesA1 ALA 224 HB3 -0.04 0.02 -0.21 -0.04 1.41 1.13 1xesA1 LEU 225 H -0.14 0.65 0.44 -0.55 8.37 8.78 1xesA1 LEU 225 HA -0.14 0.40 1.07 -0.75 4.35 4.93 1xesA1 LEU 225 HB2 -0.20 -0.07 -0.03 -0.04 1.64 1.30 1xesA1 LEU 225 HB3 -0.17 0.07 0.12 -0.04 1.64 1.62 1xesA1 LEU 225 HG -0.38 -0.06 -0.20 -0.04 1.64 0.95 1xesA1 LEU 225 HD13 -0.47 -0.01 -0.12 -0.04 0.93 0.28 1xesA1 LEU 225 HD23 -0.25 0.02 -0.06 -0.04 0.89 0.56 1xesA1 ILE 226 H -0.18 0.37 0.32 -0.55 8.25 8.20 1xesA1 ILE 226 HA -0.36 0.26 0.89 -0.75 4.18 4.22 1xesA1 ILE 226 HB -0.46 -0.07 0.06 -0.04 1.89 1.38 1xesA1 ILE 226 HG12 -0.29 -0.10 -0.35 -0.04 1.49 0.72 1xesA1 ILE 226 HG13 -0.68 0.07 -0.17 -0.04 1.21 0.38 1xesA1 ILE 226 HG23 -1.28 0.01 -0.21 -0.04 0.93 -0.60 1xesA1 ILE 226 HD13 -0.59 0.02 -0.11 -0.04 0.88 0.16 1xesA1 VAL 227 H -0.23 0.71 0.29 -0.55 8.24 8.46 1xesA1 VAL 227 HA -0.12 0.33 1.15 -0.75 4.13 4.74 1xesA1 VAL 227 HB -0.13 -0.02 0.06 -0.04 2.12 1.99 1xesA1 VAL 227 HG13 -0.07 -0.01 -0.30 -0.04 0.97 0.56 1xesA1 VAL 227 HG23 -0.12 -0.03 -0.24 -0.04 0.95 0.51 1xesA1 GLY 228 H -0.05 0.64 0.37 -0.55 8.43 8.84 1xesA1 GLY 228 HA2 -0.05 0.12 0.61 -0.51 4.01 4.18 1xesA1 GLY 228 HA3 -0.03 0.14 0.37 -0.51 4.01 3.98 1xesA1 ALA 229 H -0.01 0.31 0.13 -0.55 8.40 8.28 1xesA1 ALA 229 HA 0.03 0.28 0.73 -0.75 4.34 4.63 1xesA1 ALA 229 HB3 -0.00 -0.02 -0.22 -0.04 1.41 1.13 1xesA1 ASP 230 H 0.03 0.10 0.08 -0.55 8.40 8.06 1xesA1 ASP 230 HA 0.02 0.01 0.35 -0.75 4.63 4.26 1xesA1 ASP 230 HB2 0.02 0.20 0.12 -0.04 2.71 3.00 1xesA1 ASP 230 HB3 0.01 0.02 0.14 -0.04 2.70 2.84 1xesA1 PRO 231 HA 0.07 0.07 0.33 -0.51 4.44 4.40 1xesA1 PRO 231 HB2 0.05 0.07 -0.22 -0.04 2.28 2.14 1xesA1 PRO 231 HB3 0.06 0.04 -0.12 -0.04 2.02 1.96 1xesA1 PRO 231 HG2 0.03 0.01 -0.02 -0.04 2.03 2.01 1xesA1 PRO 231 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 1xesA1 PRO 231 HD2 0.04 -0.02 0.14 -0.04 3.68 3.80 1xesA1 PRO 231 HD3 0.04 0.17 -0.05 -0.04 3.65 3.77 1xesA1 ILE 232 H 0.06 0.10 0.14 -0.55 8.25 8.00 1xesA1 ILE 232 HA 0.02 0.14 0.50 -0.75 4.18 4.09 1xesA1 ILE 232 HB 0.01 -0.12 0.16 -0.04 1.89 1.90 1xesA1 ILE 232 HG12 0.02 0.04 0.06 -0.04 1.49 1.56 1xesA1 ILE 232 HG13 0.05 0.01 0.12 -0.04 1.21 1.35 1xesA1 ILE 232 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.86 1xesA1 ILE 232 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86 1xesA1 PRO 233 HA 0.00 0.03 0.46 -0.51 4.44 4.43 1xesA1 PRO 233 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.33 1xesA1 PRO 233 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1xesA1 PRO 233 HG2 0.00 -0.01 0.10 -0.04 2.03 2.09 1xesA1 PRO 233 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 1xesA1 PRO 233 HD2 0.00 0.04 0.22 -0.04 3.68 3.91 1xesA1 PRO 233 HD3 0.01 0.30 0.32 -0.04 3.65 4.24 1xesA1 GLN 234 H -0.01 0.15 0.19 -0.55 8.47 8.26 1xesA1 GLN 234 HA -0.01 0.02 0.34 -0.75 4.36 3.95 1xesA1 GLN 234 HB2 -0.01 0.19 -0.16 -0.04 2.15 2.13 1xesA1 GLN 234 HB3 -0.02 -0.01 0.17 -0.04 2.02 2.13 1xesA1 GLN 234 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 1xesA1 GLN 234 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 1xesA1 GLN 234 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 1xesA1 GLN 234 HE22 -0.01 0.04 0.03 -0.04 7.69 7.71 1xesA1 VAL 235 H -0.01 0.31 -0.59 -0.55 8.24 7.40 1xesA1 VAL 235 HA -0.04 0.16 0.93 -0.75 4.13 4.43 1xesA1 VAL 235 HB -0.03 -0.06 0.02 -0.04 2.12 2.01 1xesA1 VAL 235 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 1xesA1 VAL 235 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.78 1xesA1 GLU 236 H 0.01 0.49 0.22 -0.55 8.60 8.77 1xesA1 GLU 236 HA 0.05 0.31 0.86 -0.75 4.29 4.76 1xesA1 GLU 236 HB2 0.08 -0.14 0.07 -0.04 2.09 2.06 1xesA1 GLU 236 HB3 0.18 0.01 0.03 -0.04 1.99 2.17 1xesA1 GLU 236 HG2 0.10 0.16 -0.03 -0.04 2.34 2.53 1xesA1 GLU 236 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.18 1xesA1 LYS 237 H 0.09 0.33 0.14 -0.55 8.42 8.43 1xesA1 LYS 237 HA 0.01 0.08 0.86 -0.75 4.32 4.51 1xesA1 ALA 238 H -0.01 0.11 0.07 -0.55 8.40 8.02 1xesA1 ALA 238 HA -0.01 0.28 0.74 -0.75 4.34 4.60 1xesA1 ALA 238 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1xesA1 CYS 239 H -0.07 0.45 0.36 -0.55 8.50 8.68 1xesA1 CYS 239 HA -0.32 0.21 0.95 -0.75 4.58 4.66 1xesA1 CYS 239 HB2 -0.65 -0.06 0.08 -0.04 2.97 2.29 1xesA1 CYS 239 HB3 -0.21 0.07 -0.05 -0.04 2.97 2.75 1xesA1 PHE 240 H -0.01 0.18 0.30 -0.55 8.34 8.25 1xesA1 PHE 240 HA -0.01 0.33 0.74 -0.75 4.62 4.93 1xesA1 PHE 240 HB2 -0.02 -0.12 -0.05 -0.04 3.15 2.93 1xesA1 PHE 240 HB3 0.03 0.02 -0.02 -0.04 3.06 3.05 1xesA1 PHE 240 HD2 0.02 -0.03 -0.17 -0.04 7.28 7.06 1xesA1 PHE 240 HE2 -0.31 -0.01 -0.17 -0.04 7.38 6.85 1xesA1 PHE 240 HZ -0.13 0.05 -0.00 -0.04 7.32 7.19 1xesA1 GLU 241 H 0.13 0.57 0.36 -0.55 8.60 9.11 1xesA1 GLU 241 HA 0.04 0.24 1.02 -0.75 4.29 4.83 1xesA1 GLU 241 HB2 -0.13 -0.06 0.10 -0.04 2.09 1.96 1xesA1 GLU 241 HB3 -0.10 0.03 -0.06 -0.04 1.99 1.82 1xesA1 GLU 241 HG2 0.04 0.04 -0.17 -0.04 2.34 2.21 1xesA1 GLU 241 HG3 -0.00 0.04 -0.25 -0.04 2.34 2.09 1xesA1 ILE 242 H 0.02 0.77 0.20 -0.55 8.25 8.69 1xesA1 ILE 242 HA -0.04 0.10 0.74 -0.75 4.18 4.22 1xesA1 ILE 242 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 1xesA1 ILE 242 HG12 -0.03 -0.03 -0.19 -0.04 1.49 1.21 1xesA1 ILE 242 HG13 0.01 0.04 -0.17 -0.04 1.21 1.04 1xesA1 ILE 242 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 1xesA1 ILE 242 HD13 -0.04 -0.00 -0.17 -0.04 0.88 0.62 1xesA1 VAL 243 H -0.11 0.52 0.29 -0.55 8.24 8.38 1xesA1 VAL 243 HA -0.24 0.10 0.58 -0.75 4.13 3.82 1xesA1 VAL 243 HB -0.17 0.02 -0.01 -0.04 2.12 1.92 1xesA1 VAL 243 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.67 1xesA1 VAL 243 HG23 -0.53 0.01 -0.15 -0.04 0.95 0.25 1xesA1 TRP 244 H 0.12 0.34 0.25 -0.55 7.97 8.13 1xesA1 TRP 244 HA 0.01 0.14 0.73 -0.75 4.62 4.75 1xesA1 TRP 244 HB2 0.12 0.10 -0.26 -0.04 3.23 3.15 1xesA1 TRP 244 HB3 -0.02 -0.07 0.01 -0.04 3.23 3.11 1xesA1 TRP 244 HD1 0.00 0.02 0.06 -0.04 7.22 7.27 1xesA1 TRP 244 HE1 -0.06 -0.03 0.03 -0.04 10.20 10.09 1xesA1 TRP 244 HE3 -0.19 -0.14 -0.37 -0.04 7.59 6.86 1xesA1 TRP 244 HZ2 -0.07 -0.03 -0.05 -0.04 7.44 7.25 1xesA1 TRP 244 HZ3 -0.16 -0.08 -0.22 -0.04 7.13 6.64 1xesA1 TRP 244 HH2 -0.07 -0.07 -0.24 -0.04 7.19 6.77 1xesA1 THR 245 H -0.83 0.28 0.22 -0.55 8.28 7.40 1xesA1 THR 245 HA -0.31 0.27 1.05 -0.75 4.39 4.64 1xesA1 THR 245 HB -0.24 0.03 0.15 -0.04 4.32 4.21 1xesA1 THR 245 HG23 -0.13 -0.02 -0.25 -0.04 1.22 0.78 1xesA1 ALA 246 H -0.34 0.59 0.41 -0.55 8.40 8.52 1xesA1 ALA 246 HA -0.44 0.13 0.63 -0.75 4.34 3.91 1xesA1 ALA 246 HB3 -0.34 0.02 -0.04 -0.04 1.41 1.01 1xesA1 GLN 247 H -0.14 0.34 0.21 -0.55 8.47 8.34 1xesA1 GLN 247 HA -0.09 0.25 0.92 -0.75 4.36 4.68 1xesA1 GLN 247 HB2 -0.12 -0.01 -0.09 -0.04 2.15 1.88 1xesA1 GLN 247 HB3 -0.11 0.00 0.03 -0.04 2.02 1.90 1xesA1 GLN 247 HG2 -0.19 0.05 -0.14 -0.04 2.40 2.08 1xesA1 GLN 247 HG3 -0.25 -0.06 -0.08 -0.04 2.39 1.97 1xesA1 GLN 247 HE21 -0.10 0.01 -0.11 -0.04 6.97 6.73 1xesA1 GLN 247 HE22 -0.46 -0.07 -0.15 -0.04 7.69 6.97 1xesA1 THR 248 H -0.07 0.54 0.32 -0.55 8.28 8.53 1xesA1 THR 248 HA -0.05 0.16 0.71 -0.75 4.39 4.45 1xesA1 THR 248 HB 0.01 0.03 -0.21 -0.04 4.32 4.11 1xesA1 THR 248 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1xesA1 VAL 249 H -0.03 0.21 0.15 -0.55 8.24 8.02 1xesA1 VAL 249 HA -0.04 0.29 1.03 -0.75 4.13 4.66 1xesA1 VAL 249 HB -0.02 -0.04 0.03 -0.04 2.12 2.05 1xesA1 VAL 249 HG13 -0.01 0.00 -0.36 -0.04 0.97 0.55 1xesA1 VAL 249 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.67 1xesA1 VAL 250 H -0.01 0.61 0.19 -0.55 8.24 8.48 1xesA1 VAL 250 HA -0.00 0.12 0.54 -0.75 4.13 4.04 1xesA1 VAL 250 HB -0.01 -0.15 0.11 -0.04 2.12 2.03 1xesA1 VAL 250 HG13 -0.01 0.05 -0.12 -0.04 0.97 0.85 1xesA1 VAL 250 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.79 1xesA1 PRO 251 HA 0.00 -0.03 0.39 -0.51 4.44 4.29 1xesA1 PRO 251 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 1xesA1 PRO 251 HB3 0.00 0.04 0.12 -0.04 2.02 2.15 1xesA1 PRO 251 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1xesA1 PRO 251 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1xesA1 PRO 251 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1xesA1 PRO 251 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 1xesA1 ASN 252 H 0.00 0.10 0.18 -0.55 8.53 8.27 1xesA1 ASN 252 HA 0.01 -0.05 0.40 -0.75 4.76 4.37 1xesA1 SER 253 H 0.01 0.16 0.04 -0.55 8.46 8.12 1xesA1 SER 253 HA 0.01 0.15 0.78 -0.75 4.49 4.68 1xesA1 SER 253 HB2 0.01 -0.15 0.18 -0.04 3.95 3.95 1xesA1 SER 253 HB3 0.00 0.21 -0.20 -0.04 3.93 3.91 1xesA1 GLU 254 H 0.02 0.08 0.12 -0.55 8.60 8.27 1xesA1 GLU 254 HA 0.03 0.30 0.26 -0.75 4.29 4.12 1xesA1 GLU 254 HB2 0.02 0.04 0.18 -0.04 2.09 2.28 1xesA1 GLU 254 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 1xesA1 GLU 254 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.15 1xesA1 GLU 254 HG3 0.03 0.03 0.11 -0.04 2.34 2.48 1xesA1 GLY 255 H 0.03 0.06 -0.34 -0.55 8.43 7.64 1xesA1 GLY 255 HA2 0.05 0.16 0.41 -0.51 4.01 4.12 1xesA1 GLY 255 HA3 0.04 0.01 0.18 -0.51 4.01 3.73 1xesA1 ALA 256 H 0.04 0.49 -0.42 -0.55 8.40 7.96 1xesA1 ALA 256 HA 0.05 -0.07 0.33 -0.75 4.34 3.89 1xesA1 ALA 256 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 1xesA1 ILE 257 H 0.07 0.26 -0.17 -0.55 8.25 7.86 1xesA1 ILE 257 HA 0.13 0.33 0.90 -0.75 4.18 4.78 1xesA1 ILE 257 HB 0.10 -0.11 -0.08 -0.04 1.89 1.76 1xesA1 ILE 257 HG12 0.12 0.11 -0.03 -0.04 1.49 1.65 1xesA1 ILE 257 HG13 0.08 -0.14 -0.52 -0.04 1.21 0.59 1xesA1 ILE 257 HG23 0.11 0.00 -0.05 -0.04 0.93 0.95 1xesA1 ILE 257 HD13 0.11 0.00 -0.14 -0.04 0.88 0.82 1xesA1 GLY 258 H 0.15 0.55 0.32 -0.55 8.43 8.91 1xesA1 GLY 258 HA2 0.09 0.09 0.65 -0.51 4.01 4.32 1xesA1 GLY 258 HA3 0.09 0.09 0.34 -0.51 4.01 4.02 1xesA1 GLY 259 H 0.07 0.31 0.27 -0.55 8.43 8.54 1xesA1 GLY 259 HA2 0.15 0.26 0.93 -0.51 4.01 4.84 1xesA1 GLY 259 HA3 0.11 -0.01 0.36 -0.51 4.01 3.96 1xesA1 LYS 260 H 0.07 0.62 0.32 -0.55 8.42 8.88 1xesA1 LYS 260 HA 0.03 0.14 0.86 -0.75 4.32 4.60 1xesA1 LYS 260 HB2 0.02 -0.04 0.04 -0.04 1.87 1.85 1xesA1 LYS 260 HB3 0.02 0.03 -0.05 -0.04 1.79 1.75 1xesA1 LYS 260 HG2 0.03 0.10 -0.07 -0.04 1.46 1.49 1xesA1 LYS 260 HG3 0.04 -0.08 -0.50 -0.04 1.46 0.88 1xesA1 LYS 260 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.53 1xesA1 LYS 260 HD3 0.02 0.01 -0.06 -0.04 1.68 1.60 1xesA1 LYS 260 HE2 0.03 0.03 -0.06 -0.04 2.99 2.94 1xesA1 LYS 260 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.83 1xesA1 VAL 261 H 0.02 0.20 0.13 -0.55 8.24 8.04 1xesA1 VAL 261 HA 0.02 0.14 0.69 -0.75 4.13 4.22 1xesA1 VAL 261 HB 0.01 0.00 0.20 -0.04 2.12 2.29 1xesA1 VAL 261 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 1xesA1 VAL 261 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1xesA1 ARG 262 H -0.00 0.69 0.24 -0.55 8.46 8.83 1xesA1 ARG 262 HA -0.01 0.22 0.87 -0.75 4.34 4.67 1xesA1 ARG 262 HB2 -0.03 0.08 0.02 -0.04 1.90 1.92 1xesA1 ARG 262 HB3 -0.02 -0.14 0.17 -0.04 1.80 1.77 1xesA1 ARG 262 HG2 -0.00 -0.09 -0.67 -0.04 1.67 0.87 1xesA1 ARG 262 HG3 -0.02 0.02 -0.11 -0.04 1.67 1.51 1xesA1 ARG 262 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1xesA1 ARG 262 HD3 -0.00 0.22 0.03 -0.04 3.22 3.43 1xesA1 GLU 263 H -0.02 0.22 0.18 -0.55 8.60 8.43 1xesA1 GLU 263 HA -0.01 0.06 0.48 -0.75 4.29 4.07 1xesA1 GLU 263 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 1xesA1 GLU 263 HB3 -0.02 -0.00 0.14 -0.04 1.99 2.07 1xesA1 GLU 263 HG2 -0.01 0.01 0.09 -0.04 2.34 2.39 1xesA1 GLU 263 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 1xesA1 VAL 264 H -0.04 0.10 -0.34 -0.55 8.24 7.41 1xesA1 VAL 264 HA -0.04 -0.02 0.79 -0.75 4.13 4.11 1xesA1 VAL 264 HB -0.14 0.21 0.17 -0.04 2.12 2.32 1xesA1 VAL 264 HG13 -0.09 0.00 -0.09 -0.04 0.97 0.76 1xesA1 VAL 264 HG23 -0.12 -0.02 -0.14 -0.04 0.95 0.63 1xesA1 GLY 265 H -0.01 0.39 -0.32 -0.55 8.43 7.94 1xesA1 GLY 265 HA2 0.01 -0.06 0.31 -0.51 4.01 3.77 1xesA1 GLY 265 HA3 0.02 0.32 0.70 -0.51 4.01 4.54 1xesA1 LEU 266 H 0.06 0.40 0.24 -0.55 8.37 8.53 1xesA1 LEU 266 HA 0.05 0.18 0.84 -0.75 4.35 4.66 1xesA1 LEU 266 HB2 0.06 -0.13 0.04 -0.04 1.64 1.57 1xesA1 LEU 266 HB3 0.10 0.21 0.09 -0.04 1.64 2.00 1xesA1 LEU 266 HG 0.16 0.06 -0.34 -0.04 1.64 1.49 1xesA1 LEU 266 HD13 0.06 0.01 -0.17 -0.04 0.93 0.79 1xesA1 LEU 266 HD23 0.04 -0.04 -0.14 -0.04 0.89 0.70 1xesA1 THR 267 H 0.04 0.49 0.40 -0.55 8.28 8.67 1xesA1 THR 267 HA -0.00 0.26 0.83 -0.75 4.39 4.73 1xesA1 THR 267 HB -0.13 -0.01 0.06 -0.04 4.32 4.21 1xesA1 THR 267 HG23 -0.15 0.05 -0.13 -0.04 1.22 0.95 1xesA1 PHE 268 H -0.33 0.26 0.23 -0.55 8.34 7.95 1xesA1 PHE 268 HA 0.07 0.20 1.00 -0.75 4.62 5.13 1xesA1 PHE 268 HB2 0.14 0.06 0.14 -0.04 3.15 3.45 1xesA1 PHE 268 HB3 0.11 -0.02 -0.12 -0.04 3.06 2.99 1xesA1 PHE 268 HD2 0.18 0.03 -0.23 -0.04 7.28 7.22 1xesA1 PHE 268 HE2 0.09 0.12 0.03 -0.04 7.38 7.58 1xesA1 PHE 268 HZ -0.07 0.06 0.06 -0.04 7.32 7.33 1xesA1 GLN 269 H 0.25 0.65 0.33 -0.55 8.47 9.16 1xesA1 GLN 269 HA 0.09 0.07 0.84 -0.75 4.36 4.61 1xesA1 LEU 270 H 0.13 0.16 0.14 -0.55 8.37 8.26 1xesA1 LEU 270 HA 0.15 0.36 0.96 -0.75 4.35 5.07 1xesA1 LEU 270 HB2 0.19 -0.06 0.09 -0.04 1.64 1.81 1xesA1 LEU 270 HB3 0.16 0.02 0.03 -0.04 1.64 1.81 1xesA1 LEU 270 HG 0.51 -0.07 -0.44 -0.04 1.64 1.60 1xesA1 LEU 270 HD13 0.30 0.02 -0.04 -0.04 0.93 1.17 1xesA1 LEU 270 HD23 0.23 0.05 0.12 -0.04 0.89 1.26 1xesA1 LYS 271 H 0.08 0.59 0.34 -0.55 8.42 8.87 1xesA1 LYS 271 HA 0.05 0.17 0.98 -0.75 4.32 4.76 1xesA1 LYS 271 HB2 0.04 -0.00 0.16 -0.04 1.87 2.03 1xesA1 LYS 271 HB3 0.03 -0.13 0.07 -0.04 1.79 1.72 1xesA1 LYS 271 HG2 0.04 0.00 -0.05 -0.04 1.46 1.41 1xesA1 LYS 271 HG3 0.05 0.18 -0.17 -0.04 1.46 1.49 1xesA1 LYS 271 HD2 0.03 -0.08 -0.37 -0.04 1.69 1.24 1xesA1 LYS 271 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.55 1xesA1 LYS 271 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 1xesA1 LYS 271 HE3 0.04 0.15 -0.19 -0.04 2.99 2.95 1xesA1 GLY 272 H 0.03 0.21 0.18 -0.55 8.43 8.30 1xesA1 GLY 272 HA2 0.03 0.11 0.37 -0.51 4.01 4.00 1xesA1 GLY 272 HA3 0.02 0.08 0.35 -0.51 4.01 3.95 1xesA1 ALA 273 H 0.02 0.04 -0.44 -0.55 8.40 7.47 1xesA1 ALA 273 HA -0.00 0.11 0.41 -0.75 4.34 4.11 1xesA1 ALA 273 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1xesA1 VAL 274 H 0.02 0.47 -0.38 -0.55 8.24 7.80 1xesA1 VAL 274 HA -0.02 -0.01 0.29 -0.75 4.13 3.64 1xesA1 VAL 274 HB 0.02 0.08 0.05 -0.04 2.12 2.23 1xesA1 VAL 274 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 1xesA1 VAL 274 HG23 0.05 0.04 0.05 -0.04 0.95 1.04 1xesA1 PRO 275 HA -0.08 0.01 0.37 -0.51 4.44 4.22 1xesA1 PRO 275 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.26 1xesA1 PRO 275 HB3 -0.03 0.07 -0.20 -0.04 2.02 1.82 1xesA1 PRO 275 HG2 -0.01 0.09 -0.01 -0.04 2.03 2.06 1xesA1 PRO 275 HG3 -0.01 -0.09 -0.09 -0.04 2.03 1.79 1xesA1 PRO 275 HD2 -0.01 0.52 -0.04 -0.04 3.68 4.12 1xesA1 PRO 275 HD3 0.00 0.06 0.02 -0.04 3.65 3.69 1xesA1 ASP 276 H -0.03 0.21 -0.26 -0.55 8.40 7.77 1xesA1 ASP 276 HA -0.04 0.06 0.39 -0.75 4.63 4.29 1xesA1 ASP 276 HB2 -0.02 0.08 0.10 -0.04 2.71 2.83 1xesA1 ASP 276 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1xesA1 LEU 277 H -0.04 0.59 -0.05 -0.55 8.37 8.33 1xesA1 LEU 277 HA -0.03 0.05 0.34 -0.75 4.35 3.96 1xesA1 LEU 277 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 1xesA1 LEU 277 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 1xesA1 LEU 277 HG -0.01 0.07 -0.01 -0.04 1.64 1.65 1xesA1 LEU 277 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 1xesA1 LEU 277 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 1xesA1 ILE 278 H -0.13 0.57 -0.17 -0.55 8.25 7.97 1xesA1 ILE 278 HA -0.20 0.04 0.38 -0.75 4.18 3.65 1xesA1 ILE 278 HB -0.31 0.07 0.11 -0.04 1.89 1.72 1xesA1 ILE 278 HG12 -0.40 -0.03 -0.06 -0.04 1.49 0.96 1xesA1 ILE 278 HG13 -0.22 0.13 0.02 -0.04 1.21 1.11 1xesA1 ILE 278 HG23 -0.83 -0.01 -0.17 -0.04 0.93 -0.13 1xesA1 ILE 278 HD13 -0.66 -0.03 -0.10 -0.04 0.88 0.05 1xesA1 SER 279 H -0.13 0.55 -0.05 -0.55 8.46 8.28 1xesA1 SER 279 HA -0.09 -0.03 0.34 -0.75 4.49 3.95 1xesA1 SER 279 HB2 -0.04 0.03 -0.02 -0.04 3.95 3.88 1xesA1 SER 279 HB3 -0.08 -0.06 -0.06 -0.04 3.93 3.70 1xesA1 ALA 280 H -0.05 0.51 -0.38 -0.55 8.40 7.93 1xesA1 ALA 280 HA -0.01 0.06 0.51 -0.75 4.34 4.15 1xesA1 ALA 280 HB3 -0.02 0.00 0.07 -0.04 1.41 1.43 1xesA1 ASN 281 H -0.05 0.41 -0.35 -0.55 8.53 7.99 1xesA1 ASN 281 HA 0.01 0.19 0.99 -0.75 4.76 5.19 1xesA1 ASN 281 HB2 -0.03 0.11 0.04 -0.04 2.88 2.95 1xesA1 ASN 281 HB3 0.00 -0.09 0.06 -0.04 2.79 2.73 1xesA1 ASN 281 HD21 -0.01 -0.05 -0.08 -0.04 7.03 6.85 1xesA1 ASN 281 HD22 -0.03 0.48 0.01 -0.04 7.74 8.17 1xesA1 ILE 282 H -0.05 0.34 -0.03 -0.55 8.25 7.95 1xesA1 ILE 282 HA -0.07 0.04 0.39 -0.75 4.18 3.79 1xesA1 ILE 282 HB -0.16 0.12 0.02 -0.04 1.89 1.82 1xesA1 ILE 282 HG12 -0.11 -0.01 -0.12 -0.04 1.49 1.20 1xesA1 ILE 282 HG13 -0.62 -0.04 -0.01 -0.04 1.21 0.51 1xesA1 ILE 282 HG23 -0.02 0.06 -0.06 -0.04 0.93 0.87 1xesA1 ILE 282 HD13 -0.19 0.00 -0.10 -0.04 0.88 0.55 1xesA1 GLU 283 H 0.04 0.25 -0.21 -0.55 8.60 8.13 1xesA1 GLU 283 HA 0.10 0.08 0.35 -0.75 4.29 4.06 1xesA1 GLU 283 HB2 0.14 0.10 0.04 -0.04 2.09 2.33 1xesA1 GLU 283 HB3 0.10 0.02 0.01 -0.04 1.99 2.07 1xesA1 GLU 283 HG2 0.17 0.05 -0.04 -0.04 2.34 2.47 1xesA1 GLU 283 HG3 0.19 -0.04 -0.28 -0.04 2.34 2.17 1xesA1 ASN 284 H 0.06 0.20 -0.34 -0.55 8.53 7.90 1xesA1 ASN 284 HA 0.10 0.04 0.41 -0.75 4.76 4.56 1xesA1 ASN 284 HB2 0.06 0.14 0.07 -0.04 2.88 3.11 1xesA1 ASN 284 HB3 0.07 -0.00 -0.01 -0.04 2.79 2.80 1xesA1 ASN 284 HD21 0.04 0.01 0.02 -0.04 7.03 7.05 1xesA1 ASN 284 HD22 0.04 0.03 0.04 -0.04 7.74 7.80 1xesA1 CYS 285 H 0.08 0.31 -0.29 -0.55 8.50 8.06 1xesA1 CYS 285 HA 0.15 0.02 0.34 -0.75 4.58 4.34 1xesA1 CYS 285 HB2 0.19 0.18 0.11 -0.04 2.97 3.40 1xesA1 CYS 285 HB3 0.41 -0.05 -0.10 -0.04 2.97 3.19 1xesA1 MET 286 H 0.05 0.49 -0.23 -0.55 8.47 8.23 1xesA1 MET 286 HA -0.03 0.01 0.34 -0.75 4.52 4.08 1xesA1 MET 286 HB2 -0.32 0.16 0.15 -0.04 2.15 2.09 1xesA1 MET 286 HB3 -1.61 -0.02 -0.07 -0.04 2.03 0.28 1xesA1 MET 286 HG2 -0.01 0.16 -0.02 -0.04 2.63 2.71 1xesA1 MET 286 HG3 -0.62 -0.02 -0.07 -0.04 2.56 1.81 1xesA1 MET 286 HE3 -1.04 0.01 -0.11 -0.04 2.10 0.92 1xesA1 VAL 287 H 0.13 0.56 -0.05 -0.55 8.24 8.33 1xesA1 VAL 287 HA 0.35 0.05 0.40 -0.75 4.13 4.17 1xesA1 VAL 287 HB 0.14 0.03 0.12 -0.04 2.12 2.37 1xesA1 VAL 287 HG13 0.12 -0.01 -0.08 -0.04 0.97 0.96 1xesA1 VAL 287 HG23 0.33 0.06 0.03 -0.04 0.95 1.32 1xesA1 GLU 288 H 0.07 0.60 -0.17 -0.55 8.60 8.55 1xesA1 GLU 288 HA -0.02 0.00 0.39 -0.75 4.29 3.90 1xesA1 GLU 288 HB2 0.12 0.14 0.11 -0.04 2.09 2.42 1xesA1 GLU 288 HB3 0.16 -0.04 -0.02 -0.04 1.99 2.05 1xesA1 GLU 288 HG2 0.07 -0.04 0.02 -0.04 2.34 2.36 1xesA1 GLU 288 HG3 0.06 -0.05 0.02 -0.04 2.34 2.34 1xesA1 ALA 289 H -0.11 0.34 -0.43 -0.55 8.40 7.65 1xesA1 ALA 289 HA -1.69 0.08 0.54 -0.75 4.34 2.52 1xesA1 ALA 289 HB3 -0.36 -0.01 0.00 -0.04 1.41 1.01 1xesA1 PHE 290 H 0.00 0.60 0.02 -0.55 8.34 8.41 1xesA1 PHE 290 HA 0.08 0.17 0.89 -0.75 4.62 5.00 1xesA1 PHE 290 HB2 0.22 0.15 0.02 -0.04 3.15 3.50 1xesA1 PHE 290 HB3 0.27 -0.04 0.04 -0.04 3.06 3.29 1xesA1 PHE 290 HD2 -0.10 0.06 -0.03 -0.04 7.28 7.16 1xesA1 PHE 290 HE2 -0.35 -0.03 -0.10 -0.04 7.38 6.86 1xesA1 PHE 290 HZ -0.40 0.11 -0.26 -0.04 7.32 6.73 1xesA1 SER 291 H -0.02 0.58 -0.01 -0.55 8.46 8.47 1xesA1 SER 291 HA 0.07 0.04 0.41 -0.75 4.49 4.27 1xesA1 SER 291 HB2 -0.07 0.04 0.08 -0.04 3.95 3.96 1xesA1 SER 291 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 1xesA1 GLN 292 H -0.37 0.22 -0.35 -0.55 8.47 7.42 1xesA1 GLN 292 HA -0.23 0.07 0.39 -0.75 4.36 3.83 1xesA1 GLN 292 HB2 -0.51 -0.01 0.07 -0.04 2.15 1.67 1xesA1 GLN 292 HB3 -0.44 -0.00 0.04 -0.04 2.02 1.58 1xesA1 GLN 292 HG2 -1.09 0.03 -0.09 -0.04 2.40 1.21 1xesA1 GLN 292 HG3 -2.25 -0.01 -0.23 -0.04 2.39 -0.14 1xesA1 GLN 292 HE21 -2.58 -0.10 0.04 -0.04 6.97 4.28 1xesA1 GLN 292 HE22 -1.52 0.55 0.13 -0.04 7.69 6.82 1xesA1 PHE 293 H -0.13 0.35 -0.55 -0.55 8.34 7.46 1xesA1 PHE 293 HA -0.01 0.18 0.78 -0.75 4.62 4.82 1xesA1 PHE 293 HB2 0.13 0.03 0.05 -0.04 3.15 3.33 1xesA1 PHE 293 HB3 0.06 -0.03 0.12 -0.04 3.06 3.17 1xesA1 PHE 293 HD2 -0.18 0.01 -0.00 -0.04 7.28 7.07 1xesA1 PHE 293 HE2 -0.32 0.02 -0.04 -0.04 7.38 7.00 1xesA1 PHE 293 HZ -0.14 -0.00 -0.10 -0.04 7.32 7.04 1xesA1 LYS 294 H 0.04 0.39 -0.33 -0.55 8.42 7.96 1xesA1 LYS 294 HA 0.05 0.05 0.28 -0.75 4.32 3.94 1xesA1 ILE 295 H 0.21 0.42 -0.22 -0.55 8.25 8.11 1xesA1 ILE 295 HA 0.05 0.12 0.93 -0.75 4.18 4.53 1xesA1 ILE 295 HB 0.32 -0.01 -0.03 -0.04 1.89 2.14 1xesA1 ILE 295 HG12 0.08 0.00 -0.09 -0.04 1.49 1.45 1xesA1 ILE 295 HG13 0.20 0.28 -0.35 -0.04 1.21 1.29 1xesA1 ILE 295 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.65 1xesA1 ILE 295 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.89 1xesA1 SER 296 H -0.13 0.04 0.12 -0.55 8.46 7.95 1xesA1 SER 296 HA -0.60 0.22 0.76 -0.75 4.49 4.11 1xesA1 SER 296 HB2 -0.32 -0.01 0.05 -0.04 3.95 3.63 1xesA1 SER 296 HB3 -0.13 0.05 -0.18 -0.04 3.93 3.63 1xesA1 ASP 297 H -0.24 0.03 0.09 -0.55 8.40 7.73 1xesA1 ASP 297 HA -0.43 0.19 0.77 -0.75 4.63 4.41 1xesA1 ASP 297 HB2 -0.14 0.05 0.09 -0.04 2.71 2.67 1xesA1 ASP 297 HB3 -0.08 0.01 0.22 -0.04 2.70 2.81 1xesA1 TRP 298 H -0.47 0.33 0.07 -0.55 7.97 7.35 1xesA1 TRP 298 HA 0.03 0.08 0.23 -0.75 4.62 4.21 1xesA1 TRP 298 HB2 0.16 0.12 -0.01 -0.04 3.23 3.46 1xesA1 TRP 298 HB3 0.58 -0.02 0.02 -0.04 3.23 3.77 1xesA1 TRP 298 HD1 0.12 0.14 0.05 -0.04 7.22 7.49 1xesA1 TRP 298 HE1 0.11 -0.02 0.00 -0.04 10.20 10.25 1xesA1 TRP 298 HE3 -0.17 -0.01 -0.46 -0.04 7.59 6.90 1xesA1 TRP 298 HZ2 0.10 -0.03 -0.07 -0.04 7.44 7.40 1xesA1 TRP 298 HZ3 -0.09 0.09 -0.39 -0.04 7.13 6.70 1xesA1 TRP 298 HH2 0.11 0.04 -0.19 -0.04 7.19 7.11 1xesA1 ASN 299 H 0.13 0.06 -0.41 -0.55 8.53 7.76 1xesA1 ASN 299 HA 0.22 0.16 0.66 -0.75 4.76 5.04 1xesA1 ASN 299 HB2 0.05 -0.01 0.06 -0.04 2.88 2.93 1xesA1 ASN 299 HB3 0.07 0.03 0.13 -0.04 2.79 2.97 1xesA1 ASN 299 HD21 0.01 0.32 0.19 -0.04 7.03 7.51 1xesA1 ASN 299 HD22 0.02 -0.02 0.07 -0.04 7.74 7.76 1xesA1 LYS 300 H 0.12 0.42 -0.32 -0.55 8.42 8.09 1xesA1 LYS 300 HA 0.08 0.14 0.66 -0.75 4.32 4.44 1xesA1 LYS 300 HB2 0.03 0.12 0.10 -0.04 1.87 2.08 1xesA1 LYS 300 HB3 0.03 -0.03 0.19 -0.04 1.79 1.93 1xesA1 LYS 300 HG2 0.03 0.03 0.01 -0.04 1.46 1.48 1xesA1 LYS 300 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.31 1xesA1 LYS 300 HD2 -0.01 -0.07 0.09 -0.04 1.69 1.66 1xesA1 LYS 300 HD3 0.01 0.03 0.07 -0.04 1.68 1.74 1xesA1 LYS 300 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 1xesA1 LYS 300 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1xesA1 LEU 301 H 0.20 0.21 -0.52 -0.55 8.37 7.72 1xesA1 LEU 301 HA -0.03 0.32 0.94 -0.75 4.35 4.83 1xesA1 LEU 301 HB2 -0.15 0.06 -0.07 -0.04 1.64 1.45 1xesA1 LEU 301 HB3 -0.49 -0.01 -0.03 -0.04 1.64 1.06 1xesA1 LEU 301 HG -0.11 -0.08 -0.28 -0.04 1.64 1.13 1xesA1 LEU 301 HD13 -0.91 -0.02 -0.17 -0.04 0.93 -0.21 1xesA1 LEU 301 HD23 -0.39 0.01 -0.27 -0.04 0.89 0.20 1xesA1 PHE 302 H -0.20 0.42 0.36 -0.55 8.34 8.37 1xesA1 PHE 302 HA 0.20 0.14 0.78 -0.75 4.62 4.99 1xesA1 PHE 302 HB2 0.11 -0.02 0.01 -0.04 3.15 3.21 1xesA1 PHE 302 HB3 0.09 0.21 -0.01 -0.04 3.06 3.31 1xesA1 PHE 302 HD2 0.02 0.07 -0.29 -0.04 7.28 7.04 1xesA1 PHE 302 HE2 -0.09 0.04 -0.39 -0.04 7.38 6.90 1xesA1 PHE 302 HZ 0.14 -0.02 -0.42 -0.04 7.32 6.98 1xesA1 TRP 303 H 0.48 0.23 0.19 -0.55 7.97 8.33 1xesA1 TRP 303 HA -0.03 0.25 1.12 -0.75 4.62 5.21 1xesA1 TRP 303 HB2 0.09 0.12 0.02 -0.04 3.23 3.41 1xesA1 TRP 303 HB3 0.08 -0.09 -0.17 -0.04 3.23 3.01 1xesA1 TRP 303 HD1 0.06 0.17 -0.27 -0.04 7.22 7.13 1xesA1 TRP 303 HE1 0.07 0.45 0.00 -0.04 10.20 10.68 1xesA1 TRP 303 HE3 0.17 -0.05 -0.19 -0.04 7.59 7.48 1xesA1 TRP 303 HZ2 -0.07 -0.01 -0.08 -0.04 7.44 7.24 1xesA1 TRP 303 HZ3 0.30 -0.06 -0.15 -0.04 7.13 7.18 1xesA1 TRP 303 HH2 -0.04 -0.02 -0.12 -0.04 7.19 6.97 1xesA1 VAL 304 H 0.10 0.53 0.23 -0.55 8.24 8.56 1xesA1 VAL 304 HA 0.17 0.09 0.73 -0.75 4.13 4.37 1xesA1 VAL 304 HB -0.03 -0.01 0.17 -0.04 2.12 2.20 1xesA1 VAL 304 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.84 1xesA1 VAL 304 HG23 0.08 0.01 -0.32 -0.04 0.95 0.68 1xesA1 VAL 305 H 0.18 0.22 0.06 -0.55 8.24 8.16 1xesA1 VAL 305 HA 0.18 0.14 1.11 -0.75 4.13 4.80 1xesA1 VAL 305 HB 0.22 -0.02 -0.05 -0.04 2.12 2.23 1xesA1 VAL 305 HG13 0.34 0.04 -0.17 -0.04 0.97 1.14 1xesA1 VAL 305 HG23 0.56 0.01 -0.26 -0.04 0.95 1.21 1xesA1 HIS 306 H -0.07 0.47 0.20 -0.55 8.41 8.46 1xesA1 HIS 306 HA -0.02 0.04 0.40 -0.75 4.63 4.29 1xesA1 HIS 306 HB2 -0.16 0.06 0.30 -0.04 3.26 3.42 1xesA1 HIS 306 HB3 -0.25 -0.09 0.17 -0.04 3.20 2.98 1xesA1 HIS 306 HD2 0.23 -0.07 -0.06 -0.04 6.97 7.02 1xesA1 HIS 306 HE1 -0.07 -0.09 -0.04 -0.04 7.75 7.50 1xesA1 PRO 307 HA -0.04 0.06 0.45 -0.51 4.44 4.39 1xesA1 PRO 307 HB2 -0.06 0.04 0.10 -0.04 2.28 2.33 1xesA1 PRO 307 HB3 -0.02 0.10 0.05 -0.04 2.02 2.11 1xesA1 PRO 307 HG2 -0.17 -0.02 0.03 -0.04 2.03 1.83 1xesA1 PRO 307 HG3 -0.05 0.09 0.04 -0.04 2.03 2.07 1xesA1 PRO 307 HD2 -0.17 -0.04 0.12 -0.04 3.68 3.54 1xesA1 PRO 307 HD3 -0.03 0.26 0.19 -0.04 3.65 4.03 1xesA1 GLY 308 H -0.08 0.46 -0.11 -0.55 8.43 8.15 1xesA1 GLY 308 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1xesA1 GLY 308 HA3 0.13 -0.03 0.24 -0.51 4.01 3.84 1xesA1 GLY 309 H 0.02 0.17 -0.17 -0.55 8.43 7.91 1xesA1 GLY 309 HA2 0.02 0.26 0.39 -0.51 4.01 4.17 1xesA1 GLY 309 HA3 0.03 -0.00 0.29 -0.51 4.01 3.82 1xesA1 ARG 310 H 0.00 0.34 0.14 -0.55 8.46 8.39 1xesA1 ARG 310 HA 0.00 0.09 0.39 -0.75 4.34 4.07 1xesA1 ARG 310 HB2 -0.01 0.29 0.09 -0.04 1.90 2.22 1xesA1 ARG 310 HB3 -0.01 -0.05 0.13 -0.04 1.80 1.83 1xesA1 ARG 310 HG2 -0.01 -0.14 -0.10 -0.04 1.67 1.39 1xesA1 ARG 310 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.65 1xesA1 ARG 310 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1xesA1 ARG 310 HD3 -0.01 0.37 -0.02 -0.04 3.22 3.52 1xesA1 ALA 311 H 0.00 0.15 -0.11 -0.55 8.40 7.89 1xesA1 ALA 311 HA -0.01 0.10 0.34 -0.75 4.34 4.02 1xesA1 ALA 311 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1xesA1 ILE 312 H 0.00 0.11 -0.36 -0.55 8.25 7.44 1xesA1 ILE 312 HA -0.05 0.03 0.38 -0.75 4.18 3.77 1xesA1 ILE 312 HB 0.03 0.09 0.09 -0.04 1.89 2.06 1xesA1 ILE 312 HG12 -0.06 -0.01 -0.13 -0.04 1.49 1.24 1xesA1 ILE 312 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.05 1xesA1 ILE 312 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.68 1xesA1 ILE 312 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.76 1xesA1 LEU 313 H 0.02 0.43 -0.14 -0.55 8.37 8.13 1xesA1 LEU 313 HA 0.03 0.00 0.34 -0.75 4.35 3.97 1xesA1 LEU 313 HB2 0.01 0.15 0.12 -0.04 1.64 1.89 1xesA1 LEU 313 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.57 1xesA1 LEU 313 HG 0.04 0.06 0.01 -0.04 1.64 1.71 1xesA1 LEU 313 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 1xesA1 LEU 313 HD23 0.10 -0.01 -0.16 -0.04 0.89 0.78 1xesA1 ASP 314 H -0.01 0.60 -0.09 -0.55 8.40 8.36 1xesA1 ASP 314 HA -0.03 0.04 0.39 -0.75 4.63 4.29 1xesA1 ASP 314 HB2 -0.02 0.04 0.11 -0.04 2.71 2.81 1xesA1 ASP 314 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 1xesA1 ARG 315 H -0.03 0.62 -0.13 -0.55 8.46 8.36 1xesA1 ARG 315 HA -0.03 0.03 0.47 -0.75 4.34 4.06 1xesA1 ARG 315 HB2 -0.05 0.07 0.15 -0.04 1.90 2.03 1xesA1 ARG 315 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.67 1xesA1 ARG 315 HG2 -0.03 0.21 0.06 -0.04 1.67 1.88 1xesA1 ARG 315 HG3 -0.03 -0.13 -0.13 -0.04 1.67 1.34 1xesA1 ARG 315 HD2 -0.02 0.00 -0.07 -0.04 3.22 3.09 1xesA1 ARG 315 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1xesA1 VAL 316 H -0.05 0.58 -0.09 -0.55 8.24 8.12 1xesA1 VAL 316 HA -0.06 0.02 0.46 -0.75 4.13 3.79 1xesA1 VAL 316 HB -0.03 0.09 0.08 -0.04 2.12 2.22 1xesA1 VAL 316 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.65 1xesA1 VAL 316 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.82 1xesA1 GLU 317 H -0.08 0.54 -0.20 -0.55 8.60 8.32 1xesA1 GLU 317 HA -0.19 -0.03 0.36 -0.75 4.29 3.67 1xesA1 GLU 317 HB2 -0.10 -0.02 0.06 -0.04 2.09 1.98 1xesA1 GLU 317 HB3 -0.06 0.13 0.16 -0.04 1.99 2.18 1xesA1 GLU 317 HG2 -0.06 0.03 -0.28 -0.04 2.34 1.98 1xesA1 GLU 317 HG3 -0.11 0.02 -0.11 -0.04 2.34 2.10 1xesA1 ALA 318 H -0.05 0.50 -0.16 -0.55 8.40 8.15 1xesA1 ALA 318 HA -0.03 0.05 0.44 -0.75 4.34 4.05 1xesA1 ALA 318 HB3 -0.02 0.00 0.09 -0.04 1.41 1.45 1xesA1 LYS 319 H -0.02 0.60 -0.04 -0.55 8.42 8.40 1xesA1 LYS 319 HA 0.01 0.01 0.39 -0.75 4.32 3.97 1xesA1 LYS 319 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.91 1xesA1 LYS 319 HB3 -0.01 0.03 0.21 -0.04 1.79 1.98 1xesA1 LYS 319 HG2 0.01 0.22 0.08 -0.04 1.46 1.73 1xesA1 LYS 319 HG3 0.05 -0.04 -0.27 -0.04 1.46 1.16 1xesA1 LYS 319 HD2 0.05 -0.06 0.02 -0.04 1.69 1.65 1xesA1 LYS 319 HD3 0.04 0.01 0.13 -0.04 1.68 1.81 1xesA1 LYS 319 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1xesA1 LYS 319 HE3 0.00 0.05 -0.10 -0.04 2.99 2.90 1xesA1 LEU 320 H -0.01 0.51 -0.28 -0.55 8.37 8.05 1xesA1 LEU 320 HA 0.21 0.13 0.73 -0.75 4.35 4.67 1xesA1 LEU 320 HB2 -0.06 0.07 0.00 -0.04 1.64 1.61 1xesA1 LEU 320 HB3 0.34 -0.08 0.07 -0.04 1.64 1.93 1xesA1 LEU 320 HG 0.03 0.02 -0.05 -0.04 1.64 1.60 1xesA1 LEU 320 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.84 1xesA1 LEU 320 HD23 0.18 -0.01 -0.14 -0.04 0.89 0.89 1xesA1 ASN 321 H 0.01 0.35 -0.47 -0.55 8.53 7.87 1xesA1 ASN 321 HA -0.01 0.07 0.31 -0.75 4.76 4.38 1xesA1 LEU 322 H -0.09 0.35 -0.10 -0.55 8.37 7.98 1xesA1 LEU 322 HA -0.05 0.04 0.47 -0.75 4.35 4.05 1xesA1 LEU 322 HB2 -0.25 -0.05 0.01 -0.04 1.64 1.30 1xesA1 LEU 322 HB3 -0.33 -0.02 -0.00 -0.04 1.64 1.24 1xesA1 LEU 322 HG -0.34 0.02 -0.13 -0.04 1.64 1.16 1xesA1 LEU 322 HD13 -1.38 -0.03 -0.15 -0.04 0.93 -0.67 1xesA1 LEU 322 HD23 -0.21 0.04 -0.19 -0.04 0.89 0.49 1xesA1 ASP 323 H -0.02 0.09 0.19 -0.55 8.40 8.10 1xesA1 ASP 323 HA -0.02 0.18 0.48 -0.75 4.63 4.52 1xesA1 ASP 323 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 1xesA1 ASP 323 HB3 0.00 0.07 0.15 -0.04 2.70 2.89 1xesA1 PRO 324 HA -0.02 0.07 0.32 -0.51 4.44 4.29 1xesA1 PRO 324 HB2 -0.00 0.03 0.01 -0.04 2.28 2.27 1xesA1 PRO 324 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1xesA1 PRO 324 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1xesA1 PRO 324 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 1xesA1 PRO 324 HD2 -0.01 0.09 0.18 -0.04 3.68 3.91 1xesA1 PRO 324 HD3 -0.02 0.20 0.23 -0.04 3.65 4.02 1xesA1 THR 325 H 0.00 0.06 -0.64 -0.55 8.28 7.15 1xesA1 THR 325 HA 0.02 0.19 0.78 -0.75 4.39 4.63 1xesA1 THR 325 HB 0.04 0.04 0.07 -0.04 4.32 4.42 1xesA1 THR 325 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.13 1xesA1 LYS 326 H -0.01 0.44 -0.00 -0.55 8.42 8.29 1xesA1 LYS 326 HA 0.12 0.11 0.42 -0.75 4.32 4.21 1xesA1 LYS 326 HB2 -0.25 -0.03 0.01 -0.04 1.87 1.56 1xesA1 LYS 326 HB3 -0.19 0.02 0.04 -0.04 1.79 1.62 1xesA1 LYS 326 HG2 -0.07 0.24 0.16 -0.04 1.46 1.75 1xesA1 LYS 326 HG3 -0.15 -0.02 0.07 -0.04 1.46 1.32 1xesA1 LYS 326 HD2 0.08 -0.11 -0.02 -0.04 1.69 1.60 1xesA1 LYS 326 HD3 0.07 -0.05 0.11 -0.04 1.68 1.77 1xesA1 LYS 326 HE2 0.29 0.01 0.14 -0.04 2.99 3.39 1xesA1 LYS 326 HE3 0.34 -0.10 0.14 -0.04 2.99 3.33 1xesA1 LEU 327 H -0.03 0.18 -0.29 -0.55 8.37 7.69 1xesA1 LEU 327 HA 0.10 0.17 0.72 -0.75 4.35 4.58 1xesA1 LEU 327 HB2 -0.01 0.09 -0.03 -0.04 1.64 1.65 1xesA1 LEU 327 HB3 0.04 -0.09 0.11 -0.04 1.64 1.65 1xesA1 LEU 327 HG -0.16 0.01 -0.14 -0.04 1.64 1.32 1xesA1 LEU 327 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1xesA1 LEU 327 HD23 0.04 0.02 -0.20 -0.04 0.89 0.70 1xesA1 ILE 328 H 0.06 0.48 -0.50 -0.55 8.25 7.75 1xesA1 ILE 328 HA 0.06 0.03 0.39 -0.75 4.18 3.90 1xesA1 ILE 328 HB 0.05 0.17 0.15 -0.04 1.89 2.22 1xesA1 ILE 328 HG12 0.03 -0.04 0.05 -0.04 1.49 1.49 1xesA1 ILE 328 HG13 0.03 0.01 0.13 -0.04 1.21 1.34 1xesA1 ILE 328 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1xesA1 ILE 328 HD13 0.02 0.00 0.05 -0.04 0.88 0.91 1xesA1 PRO 329 HA 0.13 0.07 0.42 -0.51 4.44 4.55 1xesA1 PRO 329 HB2 0.14 0.05 0.07 -0.04 2.28 2.50 1xesA1 PRO 329 HB3 0.12 0.04 0.02 -0.04 2.02 2.17 1xesA1 PRO 329 HG2 0.12 0.10 0.08 -0.04 2.03 2.28 1xesA1 PRO 329 HG3 0.07 0.04 0.02 -0.04 2.03 2.12 1xesA1 PRO 329 HD2 0.13 0.25 0.08 -0.04 3.68 4.10 1xesA1 PRO 329 HD3 0.08 0.15 0.14 -0.04 3.65 3.98 1xesA1 THR 330 H 0.13 0.18 -0.32 -0.55 8.28 7.72 1xesA1 THR 330 HA 0.12 0.02 0.43 -0.75 4.39 4.20 1xesA1 THR 330 HB 0.10 0.10 0.11 -0.04 4.32 4.59 1xesA1 THR 330 HG23 0.08 0.02 -0.11 -0.04 1.22 1.17 1xesA1 ARG 331 H 0.09 0.70 -0.02 -0.55 8.46 8.68 1xesA1 ARG 331 HA 0.05 -0.00 0.46 -0.75 4.34 4.09 1xesA1 ARG 331 HB2 0.07 0.12 0.11 -0.04 1.90 2.16 1xesA1 ARG 331 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 1xesA1 ARG 331 HG2 0.03 -0.07 0.01 -0.04 1.67 1.60 1xesA1 ARG 331 HG3 0.04 0.08 0.06 -0.04 1.67 1.82 1xesA1 ARG 331 HD2 0.03 0.05 -0.08 -0.04 3.22 3.17 1xesA1 ARG 331 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1xesA1 HIS 332 H 0.19 0.50 -0.28 -0.55 8.41 8.28 1xesA1 HIS 332 HA 0.04 0.01 0.44 -0.75 4.63 4.37 1xesA1 HIS 332 HB2 0.06 0.07 0.11 -0.04 3.26 3.46 1xesA1 HIS 332 HB3 0.09 0.13 0.19 -0.04 3.20 3.57 1xesA1 HIS 332 HD2 0.14 0.00 -0.09 -0.04 6.97 6.98 1xesA1 HIS 332 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.72 1xesA1 VAL 333 H 0.18 0.52 -0.09 -0.55 8.24 8.29 1xesA1 VAL 333 HA 0.22 0.03 0.44 -0.75 4.13 4.07 1xesA1 VAL 333 HB 0.12 0.12 0.16 -0.04 2.12 2.48 1xesA1 VAL 333 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 1xesA1 VAL 333 HG23 0.25 0.02 -0.09 -0.04 0.95 1.09 1xesA1 MET 334 H 0.05 0.49 -0.07 -0.55 8.47 8.40 1xesA1 MET 334 HA 0.01 0.07 0.42 -0.75 4.52 4.27 1xesA1 MET 334 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 1xesA1 MET 334 HB3 0.01 0.11 0.13 -0.04 2.03 2.24 1xesA1 MET 334 HG2 -0.01 0.10 -0.14 -0.04 2.63 2.54 1xesA1 MET 334 HG3 -0.01 -0.04 -0.03 -0.04 2.56 2.43 1xesA1 MET 334 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 1xesA1 SER 335 H -0.02 0.50 -0.24 -0.55 8.46 8.16 1xesA1 SER 335 HA -0.05 0.06 0.73 -0.75 4.49 4.48 1xesA1 SER 335 HB2 -0.02 0.10 0.20 -0.04 3.95 4.19 1xesA1 SER 335 HB3 -0.08 0.11 0.23 -0.04 3.93 4.16 1xesA1 GLU 336 H -0.17 0.44 -0.05 -0.55 8.60 8.27 1xesA1 GLU 336 HA -0.26 0.03 0.69 -0.75 4.29 4.00 1xesA1 TYR 337 H 0.00 0.35 0.02 -0.55 8.29 8.12 1xesA1 TYR 337 HA 0.03 0.09 1.02 -0.75 4.56 4.95 1xesA1 TYR 337 HB2 -0.17 0.11 0.02 -0.04 3.06 2.98 1xesA1 TYR 337 HB3 -0.15 -0.10 0.06 -0.04 2.98 2.74 1xesA1 TYR 337 HD2 0.09 0.06 0.05 -0.04 7.15 7.30 1xesA1 TYR 337 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.82 1xesA1 GLY 338 H 0.01 0.26 0.19 -0.55 8.43 8.35 1xesA1 GLY 338 HA2 -0.01 0.12 0.46 -0.51 4.01 4.07 1xesA1 GLY 338 HA3 0.00 0.12 0.52 -0.51 4.01 4.15 1xesA1 ASN 339 H 0.07 0.78 0.29 -0.55 8.53 9.11 1xesA1 ASN 339 HA -0.02 0.06 0.64 -0.75 4.76 4.69 1xesA1 ASN 339 HB2 0.09 0.16 0.07 -0.04 2.88 3.17 1xesA1 ASN 339 HB3 0.29 -0.02 0.00 -0.04 2.79 3.02 1xesA1 ASN 339 HD21 0.20 -0.15 0.02 -0.04 7.03 7.07 1xesA1 ASN 339 HD22 0.24 0.24 0.10 -0.04 7.74 8.28 1xesA1 MET 340 H -0.07 0.29 0.06 -0.55 8.47 8.20 1xesA1 MET 340 HA -0.05 0.40 0.65 -0.75 4.52 4.77 1xesA1 MET 340 HB2 -0.24 -0.09 -0.09 -0.04 2.15 1.69 1xesA1 MET 340 HB3 -0.15 -0.07 -0.01 -0.04 2.03 1.76 1xesA1 MET 340 HG2 -0.06 0.01 -0.57 -0.04 2.63 1.97 1xesA1 MET 340 HG3 -0.12 0.19 -0.35 -0.04 2.56 2.24 1xesA1 MET 340 HE3 -1.30 -0.00 -0.14 -0.04 2.10 0.61 1xesA1 SER 341 H -0.02 0.16 -0.57 -0.55 8.46 7.49 1xesA1 SER 341 HA -0.05 0.06 0.26 -0.75 4.49 4.01 1xesA1 SER 341 HB2 -0.23 0.11 -0.11 -0.04 3.95 3.67 1xesA1 SER 341 HB3 -0.15 0.14 -0.09 -0.04 3.93 3.79 1xesA1 SER 342 H -0.19 0.10 0.06 -0.55 8.46 7.88 1xesA1 SER 342 HA -0.24 0.04 0.24 -0.75 4.49 3.77 1xesA1 SER 342 HB2 -0.21 0.00 -0.24 -0.04 3.95 3.46 1xesA1 SER 342 HB3 -0.23 0.07 0.01 -0.04 3.93 3.73 1xesA1 ALA 343 H -0.12 0.34 -0.33 -0.55 8.40 7.75 1xesA1 ALA 343 HA -0.15 0.05 0.37 -0.75 4.34 3.85 1xesA1 ALA 343 HB3 0.07 0.06 -0.10 -0.04 1.41 1.39 1xesA1 CYS 344 H -0.07 0.44 -0.43 -0.55 8.50 7.89 1xesA1 CYS 344 HA -0.13 0.08 0.23 -0.75 4.58 4.01 1xesA1 CYS 344 HB2 0.14 -0.01 0.06 -0.04 2.97 3.13 1xesA1 CYS 344 HB3 -0.00 0.05 -0.05 -0.04 2.97 2.92 1xesA1 VAL 345 H -0.06 0.19 -0.17 -0.55 8.24 7.65 1xesA1 VAL 345 HA 0.04 0.06 0.26 -0.75 4.13 3.73 1xesA1 VAL 345 HB -0.01 0.04 -0.13 -0.04 2.12 1.98 1xesA1 VAL 345 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 1xesA1 VAL 345 HG23 -0.23 0.03 -0.20 -0.04 0.95 0.51 1xesA1 HIS 346 H -0.15 0.29 -0.43 -0.55 8.41 7.57 1xesA1 HIS 346 HA -0.02 0.08 0.46 -0.75 4.63 4.39 1xesA1 HIS 346 HB2 0.04 0.12 0.07 -0.04 3.26 3.45 1xesA1 HIS 346 HB3 -0.05 0.02 -0.01 -0.04 3.20 3.11 1xesA1 HIS 346 HD2 -0.05 -0.02 -0.30 -0.04 6.97 6.55 1xesA1 HIS 346 HE1 -0.09 -0.05 -0.14 -0.04 7.75 7.42 1xesA1 PHE 347 H 0.37 0.42 -0.06 -0.55 8.34 8.52 1xesA1 PHE 347 HA -0.03 0.05 0.40 -0.75 4.62 4.29 1xesA1 PHE 347 HB2 -0.09 0.15 0.15 -0.04 3.15 3.32 1xesA1 PHE 347 HB3 -0.12 -0.01 -0.04 -0.04 3.06 2.85 1xesA1 PHE 347 HD2 -0.40 0.11 -0.06 -0.04 7.28 6.89 1xesA1 PHE 347 HE2 -0.41 -0.04 -0.20 -0.04 7.38 6.70 1xesA1 PHE 347 HZ -0.20 0.07 0.07 -0.04 7.32 7.23 1xesA1 ILE 348 H 0.16 0.45 -0.22 -0.55 8.25 8.08 1xesA1 ILE 348 HA 0.16 0.06 0.37 -0.75 4.18 4.02 1xesA1 ILE 348 HB 0.09 0.07 0.06 -0.04 1.89 2.06 1xesA1 ILE 348 HG12 0.13 0.06 -0.02 -0.04 1.49 1.62 1xesA1 ILE 348 HG13 0.11 0.14 -0.00 -0.04 1.21 1.42 1xesA1 ILE 348 HG23 0.12 -0.04 -0.16 -0.04 0.93 0.82 1xesA1 ILE 348 HD13 0.07 -0.06 -0.08 -0.04 0.88 0.77 1xesA1 LEU 349 H 0.07 0.44 -0.24 -0.55 8.37 8.09 1xesA1 LEU 349 HA -0.06 0.03 0.39 -0.75 4.35 3.96 1xesA1 LEU 349 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 1xesA1 LEU 349 HB3 -0.10 -0.01 -0.08 -0.04 1.64 1.41 1xesA1 LEU 349 HG -0.09 0.06 -0.02 -0.04 1.64 1.55 1xesA1 LEU 349 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.64 1xesA1 LEU 349 HD23 -0.76 -0.01 -0.10 -0.04 0.89 -0.02 1xesA1 ASP 350 H 0.06 0.47 -0.29 -0.55 8.40 8.09 1xesA1 ASP 350 HA 0.08 0.03 0.42 -0.75 4.63 4.41 1xesA1 ASP 350 HB2 -0.05 0.04 0.08 -0.04 2.71 2.74 1xesA1 ASP 350 HB3 -0.01 0.11 0.13 -0.04 2.70 2.89 1xesA1 GLN 351 H 0.11 0.55 -0.11 -0.55 8.47 8.48 1xesA1 GLN 351 HA 0.10 0.00 0.40 -0.75 4.36 4.12 1xesA1 GLN 351 HB2 0.22 0.02 0.11 -0.04 2.15 2.46 1xesA1 GLN 351 HB3 0.16 0.10 0.18 -0.04 2.02 2.42 1xesA1 GLN 351 HG2 0.24 0.01 0.05 -0.04 2.40 2.65 1xesA1 GLN 351 HG3 0.09 -0.02 -0.15 -0.04 2.39 2.26 1xesA1 GLN 351 HE21 -0.15 0.01 -0.00 -0.04 6.97 6.79 1xesA1 GLN 351 HE22 -0.11 -0.02 -0.01 -0.04 7.69 7.51 1xesA1 THR 352 H 0.11 0.53 -0.26 -0.55 8.28 8.11 1xesA1 THR 352 HA 0.07 -0.03 0.45 -0.75 4.39 4.13 1xesA1 THR 352 HB 0.14 0.13 0.20 -0.04 4.32 4.75 1xesA1 THR 352 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 1xesA1 ARG 353 H 0.18 0.54 0.01 -0.55 8.46 8.64 1xesA1 ARG 353 HA -0.03 0.17 0.62 -0.75 4.34 4.34 1xesA1 ARG 353 HB2 -0.12 -0.04 0.11 -0.04 1.90 1.81 1xesA1 ARG 353 HB3 0.02 0.02 0.16 -0.04 1.80 1.96 1xesA1 ARG 353 HG2 0.14 0.12 0.24 -0.04 1.67 2.12 1xesA1 ARG 353 HG3 0.03 0.04 0.02 -0.04 1.67 1.72 1xesA1 ARG 353 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 1xesA1 ARG 353 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 1xesA1 LYS 354 H 0.04 0.53 -0.18 -0.55 8.42 8.27 1xesA1 LYS 354 HA -0.00 0.04 0.52 -0.75 4.32 4.13 1xesA1 LYS 354 HB2 0.04 0.10 0.17 -0.04 1.87 2.14 1xesA1 LYS 354 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.71 1xesA1 LYS 354 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1xesA1 LYS 354 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 1xesA1 LYS 354 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.58 1xesA1 LYS 354 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 1xesA1 LYS 354 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1xesA1 LYS 354 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1xesA1 ALA 355 H 0.02 0.63 -0.06 -0.55 8.40 8.45 1xesA1 ALA 355 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1xesA1 ALA 355 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1xesA1 SER 356 H -0.01 0.50 -0.27 -0.55 8.46 8.14 1xesA1 SER 356 HA -0.02 -0.04 0.41 -0.75 4.49 4.09 1xesA1 SER 356 HB2 -0.06 0.18 0.22 -0.04 3.95 4.25 1xesA1 SER 356 HB3 -0.06 0.17 0.10 -0.04 3.93 4.10 1xesA1 LEU 357 H -0.03 0.54 -0.08 -0.55 8.37 8.25 1xesA1 LEU 357 HA -0.03 0.07 0.42 -0.75 4.35 4.05 1xesA1 LEU 357 HB2 -0.02 0.07 0.20 -0.04 1.64 1.85 1xesA1 LEU 357 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.55 1xesA1 LEU 357 HG -0.06 0.06 0.09 -0.04 1.64 1.69 1xesA1 LEU 357 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1xesA1 LEU 357 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1xesA1 GLN 358 H -0.01 0.54 -0.14 -0.55 8.47 8.31 1xesA1 GLN 358 HA -0.01 0.04 0.47 -0.75 4.36 4.11 1xesA1 GLN 358 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 1xesA1 GLN 358 HB3 -0.00 -0.08 0.07 -0.04 2.02 1.97 1xesA1 GLN 358 HG2 -0.00 -0.07 0.03 -0.04 2.40 2.32 1xesA1 GLN 358 HG3 -0.00 0.17 0.14 -0.04 2.39 2.65 1xesA1 GLN 358 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1xesA1 GLN 358 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1xesA1 ASN 359 H -0.01 0.46 -0.26 -0.55 8.53 8.18 1xesA1 ASN 359 HA -0.00 0.10 0.72 -0.75 4.76 4.83 1xesA1 ASN 359 HB2 -0.00 0.05 0.10 -0.04 2.88 2.98 1xesA1 ASN 359 HB3 -0.00 -0.08 0.14 -0.04 2.79 2.81 1xesA1 ASN 359 HD21 -0.01 -0.10 0.00 -0.04 7.03 6.88 1xesA1 ASN 359 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.60 1xesA1 GLY 360 H -0.01 0.32 -0.51 -0.55 8.43 7.68 1xesA1 GLY 360 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 1xesA1 GLY 360 HA3 -0.01 -0.03 0.40 -0.51 4.01 3.87 1xesA1 CYS 361 H -0.02 0.52 -0.05 -0.55 8.50 8.40 1xesA1 CYS 361 HA -0.01 0.06 0.43 -0.75 4.58 4.31 1xesA1 CYS 361 HB2 -0.03 0.09 0.07 -0.04 2.97 3.06 1xesA1 CYS 361 HB3 -0.02 -0.24 -0.06 -0.04 2.97 2.61 1xesA1 SER 362 H -0.01 0.09 0.16 -0.55 8.46 8.15 1xesA1 SER 362 HA -0.02 0.26 0.52 -0.75 4.49 4.50 1xesA1 SER 362 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 1xesA1 SER 362 HB3 -0.01 0.03 0.13 -0.04 3.93 4.05 1xesA1 THR 363 H -0.04 0.03 -0.15 -0.55 8.28 7.58 1xesA1 THR 363 HA -0.07 0.31 0.75 -0.75 4.39 4.62 1xesA1 THR 363 HB -0.07 0.03 -0.16 -0.04 4.32 4.09 1xesA1 THR 363 HG23 -0.01 0.03 -0.50 -0.04 1.22 0.70 1xesA1 THR 364 H -0.19 0.46 0.19 -0.55 8.28 8.19 1xesA1 THR 364 HA -0.17 0.12 0.49 -0.75 4.39 4.08 1xesA1 THR 364 HB -0.57 -0.05 0.23 -0.04 4.32 3.89 1xesA1 THR 364 HG23 -0.26 0.07 0.10 -0.04 1.22 1.08 1xesA1 GLY 365 H -0.21 0.01 -0.67 -0.55 8.43 7.01 1xesA1 GLY 365 HA2 -0.61 0.22 0.73 -0.51 4.01 3.84 1xesA1 GLY 365 HA3 -0.95 0.09 0.22 -0.51 4.01 2.86 1xesA1 GLU 366 H -0.10 0.30 -0.32 -0.55 8.60 7.94 1xesA1 GLU 366 HA -0.01 0.07 0.28 -0.75 4.29 3.88 1xesA1 GLU 366 HB2 0.08 0.14 -0.03 -0.04 2.09 2.24 1xesA1 GLU 366 HB3 0.05 0.01 0.16 -0.04 1.99 2.17 1xesA1 GLU 366 HG2 0.01 -0.05 -0.20 -0.04 2.34 2.05 1xesA1 GLU 366 HG3 0.10 0.00 -0.06 -0.04 2.34 2.34 1xesA1 GLY 367 H -0.04 0.10 -0.40 -0.55 8.43 7.54 1xesA1 GLY 367 HA2 -0.01 -0.21 0.29 -0.51 4.01 3.58 1xesA1 GLY 367 HA3 0.01 0.18 0.62 -0.51 4.01 4.31 1xesA1 LEU 368 H 0.06 0.48 -0.42 -0.55 8.37 7.94 1xesA1 LEU 368 HA 0.08 0.14 0.77 -0.75 4.35 4.58 1xesA1 LEU 368 HB2 0.31 0.05 -0.06 -0.04 1.64 1.90 1xesA1 LEU 368 HB3 0.16 0.09 0.05 -0.04 1.64 1.89 1xesA1 LEU 368 HG 0.12 0.05 -0.24 -0.04 1.64 1.53 1xesA1 LEU 368 HD13 0.18 -0.01 -0.51 -0.04 0.93 0.55 1xesA1 LEU 368 HD23 0.08 0.02 -0.11 -0.04 0.89 0.83 1xesA1 GLU 369 H 0.08 0.15 0.18 -0.55 8.60 8.47 1xesA1 GLU 369 HA 0.08 0.09 0.58 -0.75 4.29 4.28 1xesA1 GLU 369 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 1xesA1 GLU 369 HB3 0.03 -0.01 0.18 -0.04 1.99 2.16 1xesA1 GLU 369 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.06 1xesA1 GLU 369 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1xesA1 MET 370 H 0.06 0.12 0.17 -0.55 8.47 8.27 1xesA1 MET 370 HA -0.01 0.32 1.14 -0.75 4.52 5.22 1xesA1 MET 370 HB2 -0.06 -0.02 0.05 -0.04 2.15 2.09 1xesA1 MET 370 HB3 -0.01 0.05 0.12 -0.04 2.03 2.15 1xesA1 MET 370 HG2 -0.04 -0.10 -0.01 -0.04 2.63 2.45 1xesA1 MET 370 HG3 -0.08 0.03 0.00 -0.04 2.56 2.47 1xesA1 MET 370 HE3 -0.67 0.01 -0.05 -0.04 2.10 1.35 1xesA1 GLY 371 H -0.37 0.65 0.41 -0.55 8.43 8.58 1xesA1 GLY 371 HA2 -0.93 0.12 0.81 -0.51 4.01 3.50 1xesA1 GLY 371 HA3 -2.54 0.01 0.29 -0.51 4.01 1.26 1xesA1 VAL 372 H -0.83 0.56 0.34 -0.55 8.24 7.76 1xesA1 VAL 372 HA -0.40 0.29 1.10 -0.75 4.13 4.37 1xesA1 VAL 372 HB -0.38 0.02 -0.13 -0.04 2.12 1.59 1xesA1 VAL 372 HG13 -1.56 -0.00 -0.07 -0.04 0.97 -0.71 1xesA1 VAL 372 HG23 -0.83 -0.01 -0.13 -0.04 0.95 -0.05 1xesA1 LEU 373 H -0.44 0.60 0.36 -0.55 8.37 8.35 1xesA1 LEU 373 HA -0.17 0.36 1.03 -0.75 4.35 4.82 1xesA1 LEU 373 HB2 -0.17 0.03 -0.10 -0.04 1.64 1.35 1xesA1 LEU 373 HB3 -0.19 -0.00 0.10 -0.04 1.64 1.50 1xesA1 LEU 373 HG -0.06 0.01 -0.10 -0.04 1.64 1.44 1xesA1 LEU 373 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1xesA1 LEU 373 HD23 -0.09 -0.03 -0.46 -0.04 0.89 0.27 1xesA1 PHE 374 H 0.00 0.57 0.37 -0.55 8.34 8.73 1xesA1 PHE 374 HA -0.16 0.45 1.21 -0.75 4.62 5.37 1xesA1 PHE 374 HB2 -0.12 -0.06 0.16 -0.04 3.15 3.09 1xesA1 PHE 374 HB3 -0.67 -0.03 -0.07 -0.04 3.06 2.25 1xesA1 PHE 374 HD2 0.12 0.06 -0.09 -0.04 7.28 7.33 1xesA1 PHE 374 HE2 -0.00 0.00 -0.15 -0.04 7.38 7.19 1xesA1 PHE 374 HZ -0.03 0.01 -0.17 -0.04 7.32 7.10 1xesA1 GLY 375 H -0.05 0.60 0.38 -0.55 8.43 8.81 1xesA1 GLY 375 HA2 -0.22 0.12 0.97 -0.51 4.01 4.38 1xesA1 GLY 375 HA3 -0.08 0.01 0.42 -0.51 4.01 3.86 1xesA1 PHE 376 H -0.13 0.24 0.11 -0.55 8.34 8.00 1xesA1 PHE 376 HA 0.10 0.42 1.05 -0.75 4.62 5.44 1xesA1 PHE 376 HB2 0.21 -0.06 -0.03 -0.04 3.15 3.23 1xesA1 PHE 376 HB3 0.10 0.03 0.02 -0.04 3.06 3.17 1xesA1 PHE 376 HD2 0.12 0.06 -0.02 -0.04 7.28 7.39 1xesA1 PHE 376 HE2 -0.09 0.05 -0.11 -0.04 7.38 7.20 1xesA1 PHE 376 HZ -0.17 0.04 -0.11 -0.04 7.32 7.04 1xesA1 GLY 377 H 0.28 0.56 0.26 -0.55 8.43 8.98 1xesA1 GLY 377 HA2 0.16 0.05 0.38 -0.51 4.01 4.09 1xesA1 GLY 377 HA3 0.28 -0.12 0.38 -0.51 4.01 4.05 1xesA1 PRO 378 HA 0.12 0.17 0.51 -0.51 4.44 4.73 1xesA1 PRO 378 HB2 0.17 0.10 0.16 -0.04 2.28 2.67 1xesA1 PRO 378 HB3 0.09 0.11 0.14 -0.04 2.02 2.33 1xesA1 PRO 378 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1xesA1 PRO 378 HG3 0.06 0.01 -0.06 -0.04 2.03 2.00 1xesA1 PRO 378 HD2 0.03 0.17 0.27 -0.04 3.68 4.10 1xesA1 PRO 378 HD3 0.04 -0.02 0.28 -0.04 3.65 3.90 1xesA1 GLY 379 H 0.08 0.19 0.19 -0.55 8.43 8.35 1xesA1 GLY 379 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 1xesA1 GLY 379 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 1xesA1 LEU 380 H 0.02 0.09 0.01 -0.55 8.37 7.95 1xesA1 LEU 380 HA 0.06 0.12 0.38 -0.75 4.35 4.16 1xesA1 LEU 380 HB2 0.03 0.00 0.12 -0.04 1.64 1.75 1xesA1 LEU 380 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 1xesA1 LEU 380 HG 0.07 0.06 0.02 -0.04 1.64 1.75 1xesA1 LEU 380 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1xesA1 LEU 380 HD23 0.03 0.02 -0.27 -0.04 0.89 0.63 1xesA1 THR 381 H 0.06 0.60 -0.07 -0.55 8.28 8.32 1xesA1 THR 381 HA -0.11 0.31 1.05 -0.75 4.39 4.89 1xesA1 THR 381 HB -0.51 -0.11 -0.11 -0.04 4.32 3.55 1xesA1 THR 381 HG23 -0.84 -0.02 -0.25 -0.04 1.22 0.08 1xesA1 ILE 382 H -0.06 0.72 0.33 -0.55 8.25 8.68 1xesA1 ILE 382 HA 0.22 0.28 1.09 -0.75 4.18 5.02 1xesA1 ILE 382 HB 0.10 -0.02 0.06 -0.04 1.89 1.98 1xesA1 ILE 382 HG12 0.28 -0.01 -0.11 -0.04 1.49 1.62 1xesA1 ILE 382 HG13 0.08 -0.07 -0.41 -0.04 1.21 0.77 1xesA1 ILE 382 HG23 0.33 -0.00 -0.21 -0.04 0.93 1.01 1xesA1 ILE 382 HD13 0.01 0.01 -0.15 -0.04 0.88 0.70 1xesA1 GLU 383 H 0.06 0.62 0.34 -0.55 8.60 9.07 1xesA1 GLU 383 HA -0.05 0.25 1.01 -0.75 4.29 4.75 1xesA1 GLU 383 HB2 0.01 -0.14 0.22 -0.04 2.09 2.14 1xesA1 GLU 383 HB3 -0.03 0.07 -0.06 -0.04 1.99 1.92 1xesA1 GLU 383 HG2 -0.17 -0.04 -0.23 -0.04 2.34 1.86 1xesA1 GLU 383 HG3 0.19 0.03 -0.09 -0.04 2.34 2.43 1xesA1 THR 384 H -0.06 0.71 0.32 -0.55 8.28 8.70 1xesA1 THR 384 HA -0.26 0.25 1.08 -0.75 4.39 4.70 1xesA1 THR 384 HB 0.05 -0.07 0.06 -0.04 4.32 4.33 1xesA1 THR 384 HG23 -0.18 0.02 -0.18 -0.04 1.22 0.84 1xesA1 VAL 385 H -0.36 0.56 0.31 -0.55 8.24 8.21 1xesA1 VAL 385 HA -0.11 0.26 1.12 -0.75 4.13 4.65 1xesA1 VAL 385 HB -0.17 -0.07 0.11 -0.04 2.12 1.94 1xesA1 VAL 385 HG13 -0.10 0.01 -0.23 -0.04 0.97 0.61 1xesA1 VAL 385 HG23 -0.11 -0.02 -0.24 -0.04 0.95 0.55 1xesA1 VAL 386 H 0.03 0.84 0.35 -0.55 8.24 8.91 1xesA1 VAL 386 HA -0.21 0.20 0.95 -0.75 4.13 4.31 1xesA1 VAL 386 HB 0.06 -0.10 0.24 -0.04 2.12 2.28 1xesA1 VAL 386 HG13 -0.37 0.02 -0.07 -0.04 0.97 0.51 1xesA1 VAL 386 HG23 -0.43 0.02 -0.07 -0.04 0.95 0.43 1xesA1 LEU 387 H -0.23 0.69 0.35 -0.55 8.37 8.63 1xesA1 LEU 387 HA -0.08 0.28 1.16 -0.75 4.35 4.95 1xesA1 LEU 387 HB2 -0.11 -0.07 -0.12 -0.04 1.64 1.30 1xesA1 LEU 387 HB3 0.15 0.04 -0.03 -0.04 1.64 1.76 1xesA1 LEU 387 HG -0.16 -0.01 -0.42 -0.04 1.64 1.00 1xesA1 LEU 387 HD13 -0.22 -0.01 -0.23 -0.04 0.93 0.42 1xesA1 LEU 387 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.61 1xesA1 LYS 388 H 0.03 0.44 0.39 -0.55 8.42 8.73 1xesA1 LYS 388 HA 0.05 0.26 1.05 -0.75 4.32 4.93 1xesA1 LYS 388 HB2 -0.20 -0.05 0.00 -0.04 1.87 1.57 1xesA1 LYS 388 HB3 -0.11 -0.08 0.15 -0.04 1.79 1.71 1xesA1 LYS 388 HG2 -0.02 0.31 0.00 -0.04 1.46 1.71 1xesA1 LYS 388 HG3 -0.04 0.00 0.08 -0.04 1.46 1.46 1xesA1 LYS 388 HD2 -0.16 -0.05 -0.01 -0.04 1.69 1.43 1xesA1 LYS 388 HD3 -0.10 -0.04 -0.01 -0.04 1.68 1.49 1xesA1 LYS 388 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1xesA1 LYS 388 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1xesA1 SER 389 H 0.22 0.69 0.27 -0.55 8.46 9.10 1xesA1 SER 389 HA 0.04 0.15 0.60 -0.75 4.49 4.53 1xesA1 SER 389 HB2 -0.17 -0.30 0.11 -0.04 3.95 3.54 1xesA1 SER 389 HB3 -0.10 0.01 0.00 -0.04 3.93 3.81 1xesA1 VAL 390 H -0.22 0.09 0.19 -0.55 8.24 7.75 1xesA1 VAL 390 HA -0.06 0.20 0.82 -0.75 4.13 4.33 1xesA1 VAL 390 HB -0.20 -0.00 0.03 -0.04 2.12 1.91 1xesA1 VAL 390 HG13 -0.07 0.09 -0.06 -0.04 0.97 0.89 1xesA1 VAL 390 HG23 -0.10 -0.01 -0.58 -0.04 0.95 0.21 1xesA1 PRO 391 HA -0.04 0.17 0.60 -0.51 4.44 4.66 1xesA1 PRO 391 HB2 -0.03 -0.01 0.04 -0.04 2.28 2.24 1xesA1 PRO 391 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1xesA1 PRO 391 HG2 -0.01 0.01 0.06 -0.04 2.03 2.06 1xesA1 PRO 391 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1xesA1 PRO 391 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 1xesA1 PRO 391 HD3 -0.03 0.17 0.16 -0.04 3.65 3.91 1xesA1 ILE 392 H -0.04 0.77 0.16 -0.55 8.25 8.58 1xesA1 ILE 392 HA -0.05 0.21 0.65 -0.75 4.18 4.24 1xesA1 ILE 392 HB -0.04 0.13 -0.17 -0.04 1.89 1.77 1xesA1 ILE 392 HG12 -0.08 0.06 -0.20 -0.04 1.49 1.22 1xesA1 ILE 392 HG13 -0.09 -0.12 -0.44 -0.04 1.21 0.52 1xesA1 ILE 392 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.83 1xesA1 ILE 392 HD13 -0.07 0.01 -0.37 -0.04 0.88 0.40