============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 3 0.840 86.127 82.374 34.867 -99.200 -91.000 TRP 6 1.040 81.772 91.438 40.059 -99.200 -91.000 TRP6 6 1.020 79.925 91.442 41.502 -99.200 -91.000 PHE 16 1.000 73.390 101.735 52.499 -99.200 -91.000 PHE 19 1.000 69.486 90.979 51.859 -99.200 -91.000 TRP 34 1.040 79.389 75.938 64.875 -99.200 -91.000 TRP6 34 1.020 81.641 75.394 65.135 -99.200 -91.000 TYR 40 0.840 83.934 86.528 55.241 -99.200 -91.000 TYR 49 0.840 75.809 80.362 49.882 -99.200 -91.000 PHE 51 1.000 81.253 82.896 53.324 -99.200 -91.000 HIS 63 0.900 85.637 72.120 75.272 -99.200 -91.000 HIS 69 0.900 92.937 84.765 74.734 -99.200 -91.000 HIS 74 0.900 91.900 73.685 68.805 -99.200 -91.000 PHE 86 1.000 77.466 81.030 61.141 -99.200 -91.000 HIS 87 0.900 72.198 74.587 61.583 -99.200 -91.000 TRP 97 1.040 95.163 81.991 63.072 -99.200 -91.000 TRP6 97 1.020 96.421 83.545 61.884 -99.200 -91.000 HIS 103 0.900 80.404 81.448 42.918 -99.200 -91.000 TRP 108 1.040 80.900 79.778 46.908 -99.200 -91.000 TRP6 108 1.020 80.701 81.873 47.923 -99.200 -91.000 HIS 110 0.900 85.433 79.085 50.687 -99.200 -91.000 PHE 124 1.000 96.070 81.732 48.503 -99.200 -91.000 TYR 126 0.840 88.264 78.147 41.755 -99.200 -91.000 TRP 137 1.040 104.244 89.214 53.389 -99.200 -91.000 TRP6 137 1.020 102.488 88.132 52.279 -99.200 -91.000 PHE 175 1.000 96.164 91.556 40.910 -99.200 -91.000 HIS 183 0.900 101.963 90.579 39.476 -99.200 -91.000 HIS 193 0.900 99.143 99.076 60.086 -99.200 -91.000 TYR 200 0.840 83.781 99.904 46.631 -99.200 -91.000 TYR 203 0.840 84.515 96.218 33.693 -99.200 -91.000 TRP 214 1.040 102.295 103.410 62.931 -99.200 -91.000 TRP6 214 1.020 103.592 103.717 61.038 -99.200 -91.000 TYR 229 0.840 98.347 91.200 37.080 -99.200 -91.000 TYR 235 0.840 95.440 107.298 54.986 -99.200 -91.000 TRP 271 1.040 80.377 99.608 55.591 -99.200 -91.000 TRP6 271 1.020 78.966 100.983 54.296 -99.200 -91.000 PHE 273 1.000 78.278 102.640 48.527 -99.200 -91.000 TRP 280 1.040 75.690 106.586 49.523 -99.200 -91.000 TRP6 280 1.020 73.899 107.125 50.916 -99.200 -91.000 TYR 293 0.840 77.959 100.436 61.299 -99.200 -91.000 PHE 296 1.000 78.048 109.849 58.374 -99.200 -91.000 TRP 302 1.040 85.918 109.279 45.606 -99.200 -91.000 TRP6 302 1.020 86.934 107.574 46.894 -99.200 -91.000 TYR 325 0.840 86.746 93.378 62.988 -99.200 -91.000 PHE 329 1.000 76.020 91.668 51.453 -99.200 -91.000 PHE 341 1.000 75.204 98.730 56.308 -99.200 -91.000 TYR 342 0.840 80.263 92.148 57.144 -99.200 -91.000 TRP 356 1.040 83.653 83.472 83.218 -99.200 -91.000 TRP6 356 1.020 85.626 84.303 84.149 -99.200 -91.000 TRP 357 1.040 79.420 83.524 76.665 -99.200 -91.000 TRP6 357 1.020 78.286 85.143 75.429 -99.200 -91.000 PHE 365 1.000 69.574 97.675 58.232 -99.200 -91.000 TYR 372 0.840 65.916 105.373 53.842 -99.200 -91.000 TRP 377 1.040 65.943 96.627 62.545 -99.200 -91.000 TRP6 377 1.020 66.060 98.716 61.522 -99.200 -91.000 PHE 385 1.000 66.460 86.899 80.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2batA1 VAL 82 HA -0.05 -0.06 0.19 -0.75 4.13 3.46 2batA1 VAL 82 HB -0.07 -0.04 -0.02 -0.04 2.12 1.95 2batA1 VAL 82 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.77 2batA1 VAL 82 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2batA1 GLU 83 H -0.07 0.20 0.10 -0.55 8.60 8.28 2batA1 GLU 83 HA -0.15 0.10 0.68 -0.75 4.29 4.16 2batA1 GLU 83 HB2 -0.05 0.07 -0.26 -0.04 2.09 1.80 2batA1 GLU 83 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.86 2batA1 GLU 83 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.35 2batA1 GLU 83 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2batA1 TYR 84 H 0.06 0.14 0.11 -0.55 8.29 8.04 2batA1 TYR 84 HA -0.02 0.16 0.75 -0.75 4.56 4.69 2batA1 TYR 84 HB2 0.00 -0.00 0.05 -0.04 3.06 3.06 2batA1 TYR 84 HB3 0.01 -0.03 -0.10 -0.04 2.98 2.82 2batA1 TYR 84 HD2 0.01 0.11 0.01 -0.04 7.15 7.24 2batA1 TYR 84 HE2 0.03 -0.03 -0.00 -0.04 6.85 6.81 2batA1 ARG 85 H 0.09 0.47 0.16 -0.55 8.46 8.63 2batA1 ARG 85 HA -0.21 0.09 0.52 -0.75 4.34 3.98 2batA1 ARG 85 HB2 -0.09 0.03 0.06 -0.04 1.90 1.86 2batA1 ARG 85 HB3 -0.85 -0.04 0.09 -0.04 1.80 0.95 2batA1 ARG 85 HG2 -0.27 0.05 0.04 -0.04 1.67 1.45 2batA1 ARG 85 HG3 -0.07 -0.07 -0.10 -0.04 1.67 1.39 2batA1 ARG 85 HD2 -0.88 -0.01 0.05 -0.04 3.22 2.34 2batA1 ARG 85 HD3 -0.29 0.01 0.04 -0.04 3.22 2.94 2batA1 ASN 86 H -0.17 0.17 0.23 -0.55 8.53 8.21 2batA1 ASN 86 HA 0.13 -0.00 1.03 -0.75 4.76 5.16 2batA1 ASN 86 HB2 0.07 0.03 0.18 -0.04 2.88 3.11 2batA1 ASN 86 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 2batA1 ASN 86 HD21 -0.08 0.05 0.01 -0.04 7.03 6.97 2batA1 ASN 86 HD22 -0.02 0.02 0.02 -0.04 7.74 7.73 2batA1 TRP 87 H -0.38 0.03 0.07 -0.55 7.97 7.15 2batA1 TRP 87 HA -0.03 0.03 0.28 -0.75 4.62 4.14 2batA1 TRP 87 HB2 0.09 0.07 -0.26 -0.04 3.23 3.09 2batA1 TRP 87 HB3 0.04 0.02 0.17 -0.04 3.23 3.43 2batA1 TRP 87 HD1 0.06 0.04 -0.15 -0.04 7.22 7.13 2batA1 TRP 87 HE1 0.04 0.08 0.11 -0.04 10.20 10.38 2batA1 TRP 87 HE3 0.00 0.01 -0.01 -0.04 7.59 7.56 2batA1 TRP 87 HZ2 0.04 0.01 0.11 -0.04 7.44 7.56 2batA1 TRP 87 HZ3 -0.00 -0.04 -0.36 -0.04 7.13 6.69 2batA1 TRP 87 HH2 0.04 0.20 0.00 -0.04 7.19 7.40 2batA1 SER 88 H -0.20 0.02 -0.38 -0.55 8.46 7.36 2batA1 SER 88 HA -0.30 0.18 0.79 -0.75 4.49 4.41 2batA1 SER 88 HB2 -0.52 0.01 0.08 -0.04 3.95 3.48 2batA1 SER 88 HB3 -1.68 0.04 0.04 -0.04 3.93 2.30 2batA1 LYS 89 H 0.05 0.55 0.11 -0.55 8.42 8.58 2batA1 LYS 89 HA -0.00 0.16 0.67 -0.75 4.32 4.39 2batA1 LYS 89 HB2 0.05 -0.11 -0.24 -0.04 1.87 1.53 2batA1 LYS 89 HB3 0.02 0.05 -0.17 -0.04 1.79 1.65 2batA1 LYS 89 HG2 -0.02 0.09 -0.06 -0.04 1.46 1.42 2batA1 LYS 89 HG3 -0.04 -0.04 -0.40 -0.04 1.46 0.94 2batA1 LYS 89 HD2 -0.01 -0.11 -0.30 -0.04 1.69 1.22 2batA1 LYS 89 HD3 -0.01 -0.07 -0.62 -0.04 1.68 0.95 2batA1 LYS 89 HE2 -0.03 0.05 -0.14 -0.04 2.99 2.83 2batA1 LYS 89 HE3 -0.05 -0.09 -0.14 -0.04 2.99 2.66 2batA1 PRO 90 HA 0.05 0.03 0.45 -0.51 4.44 4.46 2batA1 PRO 90 HB2 0.03 0.06 -0.01 -0.04 2.28 2.31 2batA1 PRO 90 HB3 0.04 -0.01 0.15 -0.04 2.02 2.15 2batA1 PRO 90 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2batA1 PRO 90 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 2batA1 PRO 90 HD2 0.01 0.35 0.31 -0.04 3.68 4.32 2batA1 PRO 90 HD3 0.01 0.13 0.20 -0.04 3.65 3.96 2batA1 GLN 91 H 0.04 0.06 0.21 -0.55 8.47 8.23 2batA1 GLN 91 HA -0.01 0.19 0.69 -0.75 4.36 4.49 2batA1 GLN 91 HB2 0.02 0.01 0.19 -0.04 2.15 2.32 2batA1 GLN 91 HB3 0.05 -0.09 0.15 -0.04 2.02 2.08 2batA1 GLN 91 HG2 -0.00 0.23 0.02 -0.04 2.40 2.60 2batA1 GLN 91 HG3 -0.13 0.03 0.15 -0.04 2.39 2.40 2batA1 GLN 91 HE21 0.47 0.28 0.06 -0.04 6.97 7.74 2batA1 GLN 91 HE22 0.27 -0.04 0.01 -0.04 7.69 7.89 2batA1 CYS 92 H -0.05 0.48 0.15 -0.55 8.50 8.54 2batA1 CYS 92 HA -0.01 0.05 0.48 -0.75 4.58 4.35 2batA1 CYS 92 HB2 -0.08 -0.04 -0.14 -0.04 2.97 2.67 2batA1 CYS 92 HB3 -0.04 0.04 -0.04 -0.04 2.97 2.88 2batA1 GLN 93 H 0.01 0.07 0.11 -0.55 8.47 8.12 2batA1 GLN 93 HA 0.07 0.08 0.52 -0.75 4.36 4.28 2batA1 GLN 93 HB2 0.03 -0.04 0.14 -0.04 2.15 2.23 2batA1 GLN 93 HB3 0.06 0.05 -0.02 -0.04 2.02 2.06 2batA1 GLN 93 HG2 0.05 0.03 0.00 -0.04 2.40 2.44 2batA1 GLN 93 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 2batA1 GLN 93 HE21 0.09 -0.05 -0.02 -0.04 6.97 6.94 2batA1 GLN 93 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 2batA1 ILE 94 H 0.09 0.22 0.18 -0.55 8.25 8.20 2batA1 ILE 94 HA -0.10 0.23 0.92 -0.75 4.18 4.46 2batA1 ILE 94 HB -0.50 0.01 0.18 -0.04 1.89 1.54 2batA1 ILE 94 HG12 -0.37 0.03 -0.04 -0.04 1.49 1.08 2batA1 ILE 94 HG13 -0.55 0.01 -0.22 -0.04 1.21 0.40 2batA1 ILE 94 HG23 -0.20 0.05 -0.27 -0.04 0.93 0.47 2batA1 ILE 94 HD13 -1.67 -0.01 -0.09 -0.04 0.88 -0.93 2batA1 THR 95 H -0.10 0.75 0.44 -0.55 8.28 8.82 2batA1 THR 95 HA 0.23 0.04 0.64 -0.75 4.39 4.55 2batA1 THR 95 HB 0.11 0.13 -0.09 -0.04 4.32 4.43 2batA1 THR 95 HG23 0.24 0.02 -0.08 -0.04 1.22 1.36 2batA1 GLY 96 H -0.47 0.22 0.21 -0.55 8.43 7.83 2batA1 GLY 96 HA2 -0.68 0.02 0.18 -0.51 4.01 3.02 2batA1 GLY 96 HA3 -0.17 0.19 0.59 -0.51 4.01 4.12 2batA1 PHE 97 H -0.20 0.22 0.07 -0.55 8.34 7.88 2batA1 PHE 97 HA -0.15 0.25 0.93 -0.75 4.62 4.90 2batA1 PHE 97 HB2 0.12 -0.01 -0.09 -0.04 3.15 3.13 2batA1 PHE 97 HB3 0.14 0.02 -0.21 -0.04 3.06 2.96 2batA1 PHE 97 HD2 -0.01 0.00 -0.44 -0.04 7.28 6.79 2batA1 PHE 97 HE2 -0.07 0.06 -0.18 -0.04 7.38 7.15 2batA1 PHE 97 HZ 0.20 -0.00 -0.20 -0.04 7.32 7.28 2batA1 ALA 98 H -0.00 0.66 0.23 -0.55 8.40 8.75 2batA1 ALA 98 HA 0.01 0.14 0.73 -0.75 4.34 4.47 2batA1 ALA 98 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.33 2batA1 PRO 99 HA -2.21 0.01 0.49 -0.51 4.44 2.23 2batA1 PRO 99 HB2 -0.44 0.04 -0.01 -0.04 2.28 1.83 2batA1 PRO 99 HB3 -1.22 0.01 0.05 -0.04 2.02 0.83 2batA1 PRO 99 HG2 -0.05 0.03 0.03 -0.04 2.03 2.00 2batA1 PRO 99 HG3 -0.70 0.04 0.01 -0.04 2.03 1.35 2batA1 PRO 99 HD2 -0.12 0.11 0.17 -0.04 3.68 3.79 2batA1 PRO 99 HD3 -0.03 0.12 0.22 -0.04 3.65 3.92 2batA1 PHE 100 H -0.60 0.45 0.49 -0.55 8.34 8.13 2batA1 PHE 100 HA -0.24 0.21 1.01 -0.75 4.62 4.86 2batA1 PHE 100 HB2 -0.23 -0.06 -0.22 -0.04 3.15 2.60 2batA1 PHE 100 HB3 -0.19 0.03 -0.27 -0.04 3.06 2.59 2batA1 PHE 100 HD2 0.00 0.03 -0.09 -0.04 7.28 7.18 2batA1 PHE 100 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.31 2batA1 PHE 100 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 2batA1 SER 101 H -0.22 0.51 0.43 -0.55 8.46 8.64 2batA1 SER 101 HA -0.26 0.17 0.58 -0.75 4.49 4.23 2batA1 SER 101 HB2 -0.58 0.15 -0.35 -0.04 3.95 3.12 2batA1 SER 101 HB3 -0.22 -0.10 -0.15 -0.04 3.93 3.42 2batA1 LYS 102 H -0.13 0.50 0.18 -0.55 8.42 8.41 2batA1 LYS 102 HA -0.02 0.21 0.74 -0.75 4.32 4.50 2batA1 LYS 102 HB2 -0.01 0.06 0.01 -0.04 1.87 1.89 2batA1 LYS 102 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 2batA1 LYS 102 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.40 2batA1 LYS 102 HG3 0.04 -0.03 0.22 -0.04 1.46 1.66 2batA1 LYS 102 HD2 0.14 0.04 0.02 -0.04 1.69 1.86 2batA1 LYS 102 HD3 0.16 -0.03 0.00 -0.04 1.68 1.76 2batA1 LYS 102 HE2 0.22 0.06 -0.10 -0.04 2.99 3.13 2batA1 LYS 102 HE3 0.14 -0.06 -0.02 -0.04 2.99 3.01 2batA1 ASP 103 H -0.03 0.24 0.26 -0.55 8.40 8.32 2batA1 ASP 103 HA -0.09 0.41 1.18 -0.75 4.63 5.37 2batA1 ASP 103 HB2 -0.17 0.10 0.01 -0.04 2.71 2.60 2batA1 ASP 103 HB3 -0.16 -0.01 -0.09 -0.04 2.70 2.39 2batA1 ASN 104 H 0.00 0.11 0.13 -0.55 8.53 8.23 2batA1 ASN 104 HA 0.03 0.05 0.35 -0.75 4.76 4.44 2batA1 ASN 104 HB2 -0.01 0.22 -0.31 -0.04 2.88 2.74 2batA1 ASN 104 HB3 0.02 -0.11 0.20 -0.04 2.79 2.85 2batA1 ASN 104 HD21 0.04 0.04 -0.08 -0.04 7.03 6.98 2batA1 ASN 104 HD22 -0.00 0.07 -0.26 -0.04 7.74 7.50 2batA1 SER 105 H -0.01 -0.00 -0.18 -0.55 8.46 7.72 2batA1 SER 105 HA -0.01 0.10 0.20 -0.75 4.49 4.03 2batA1 SER 105 HB2 0.03 -0.03 0.20 -0.04 3.95 4.11 2batA1 SER 105 HB3 0.04 0.13 0.02 -0.04 3.93 4.08 2batA1 ILE 106 H 0.04 0.03 -0.21 -0.55 8.25 7.56 2batA1 ILE 106 HA -0.04 0.15 0.34 -0.75 4.18 3.88 2batA1 ILE 106 HB 0.10 -0.08 -0.06 -0.04 1.89 1.81 2batA1 ILE 106 HG12 0.09 -0.05 -0.20 -0.04 1.49 1.28 2batA1 ILE 106 HG13 0.17 0.01 -0.23 -0.04 1.21 1.12 2batA1 ILE 106 HG23 0.15 0.01 -0.15 -0.04 0.93 0.91 2batA1 ILE 106 HD13 0.02 0.02 -0.18 -0.04 0.88 0.69 2batA1 ARG 107 H 0.05 0.19 -0.13 -0.55 8.46 8.01 2batA1 ARG 107 HA 0.08 0.00 0.26 -0.75 4.34 3.93 2batA1 ARG 107 HB2 0.04 0.07 0.05 -0.04 1.90 2.02 2batA1 ARG 107 HB3 0.07 0.03 -0.02 -0.04 1.80 1.83 2batA1 ARG 107 HG2 0.07 -0.08 -0.31 -0.04 1.67 1.31 2batA1 ARG 107 HG3 0.06 -0.04 0.01 -0.04 1.67 1.66 2batA1 ARG 107 HD2 0.06 0.09 0.03 -0.04 3.22 3.37 2batA1 ARG 107 HD3 0.05 0.01 -0.02 -0.04 3.22 3.23 2batA1 LEU 108 H 0.02 0.36 -0.16 -0.55 8.37 8.05 2batA1 LEU 108 HA 0.01 0.07 0.20 -0.75 4.35 3.87 2batA1 LEU 108 HB2 -0.00 0.09 -0.02 -0.04 1.64 1.66 2batA1 LEU 108 HB3 -0.01 -0.04 -0.10 -0.04 1.64 1.46 2batA1 LEU 108 HG -0.00 0.06 0.01 -0.04 1.64 1.67 2batA1 LEU 108 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2batA1 LEU 108 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2batA1 SER 109 H -0.02 0.36 -0.33 -0.55 8.46 7.92 2batA1 SER 109 HA -0.05 -0.02 0.22 -0.75 4.49 3.89 2batA1 SER 109 HB2 -0.15 0.13 0.05 -0.04 3.95 3.94 2batA1 SER 109 HB3 -0.19 -0.13 0.14 -0.04 3.93 3.71 2batA1 ALA 110 H 0.01 0.47 -0.59 -0.55 8.40 7.75 2batA1 ALA 110 HA 0.01 0.10 0.76 -0.75 4.34 4.45 2batA1 ALA 110 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 2batA1 GLY 111 H -0.01 0.53 -0.29 -0.55 8.43 8.11 2batA1 GLY 111 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 2batA1 GLY 111 HA3 -0.01 -0.03 0.42 -0.51 4.01 3.88 2batA1 GLY 112 H -0.02 0.38 0.11 -0.55 8.43 8.35 2batA1 GLY 112 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 2batA1 GLY 112 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 2batA1 ASP 113 H -0.01 0.18 0.08 -0.55 8.40 8.10 2batA1 ASP 113 HA -0.07 0.13 0.88 -0.75 4.63 4.82 2batA1 ASP 113 HB2 -0.05 -0.08 0.24 -0.04 2.71 2.78 2batA1 ASP 113 HB3 -0.11 0.03 0.06 -0.04 2.70 2.65 2batA1 ILE 114 H -0.06 0.22 0.15 -0.55 8.25 8.01 2batA1 ILE 114 HA 0.10 0.27 0.90 -0.75 4.18 4.70 2batA1 ILE 114 HB -0.03 -0.03 0.06 -0.04 1.89 1.84 2batA1 ILE 114 HG12 0.00 -0.10 -0.64 -0.04 1.49 0.71 2batA1 ILE 114 HG13 0.00 0.03 -0.28 -0.04 1.21 0.92 2batA1 ILE 114 HG23 0.09 0.07 -0.12 -0.04 0.93 0.94 2batA1 ILE 114 HD13 0.06 0.01 -0.27 -0.04 0.88 0.63 2batA1 TRP 115 H 0.40 0.69 0.23 -0.55 7.97 8.74 2batA1 TRP 115 HA -0.01 0.12 0.45 -0.75 4.62 4.42 2batA1 TRP 115 HB2 0.11 -0.02 0.12 -0.04 3.23 3.40 2batA1 TRP 115 HB3 -0.03 0.04 -0.10 -0.04 3.23 3.10 2batA1 TRP 115 HD1 0.02 0.09 -0.51 -0.04 7.22 6.77 2batA1 TRP 115 HE1 -0.08 0.06 -0.22 -0.04 10.20 9.92 2batA1 TRP 115 HE3 -0.05 0.09 0.14 -0.04 7.59 7.72 2batA1 TRP 115 HZ2 -0.08 0.07 -0.11 -0.04 7.44 7.28 2batA1 TRP 115 HZ3 -0.04 -0.20 0.07 -0.04 7.13 6.92 2batA1 TRP 115 HH2 -0.06 0.05 -0.07 -0.04 7.19 7.07 2batA1 VAL 116 H 0.26 0.50 0.28 -0.55 8.24 8.73 2batA1 VAL 116 HA 0.07 0.05 0.69 -0.75 4.13 4.19 2batA1 VAL 116 HB 0.14 -0.07 0.07 -0.04 2.12 2.22 2batA1 VAL 116 HG13 0.15 0.02 0.02 -0.04 0.97 1.12 2batA1 VAL 116 HG23 -0.02 -0.03 -0.31 -0.04 0.95 0.54 2batA1 THR 117 H 0.12 0.08 0.25 -0.55 8.28 8.19 2batA1 THR 117 HA 0.06 0.25 0.76 -0.75 4.39 4.71 2batA1 THR 117 HB -0.05 0.06 -0.04 -0.04 4.32 4.26 2batA1 THR 117 HG23 -0.08 -0.02 -0.47 -0.04 1.22 0.61 2batA1 ARG 118 H 0.01 0.63 0.29 -0.55 8.46 8.84 2batA1 ARG 118 HA 0.04 -0.02 0.09 -0.75 4.34 3.70 2batA1 ARG 118 HB2 0.03 0.11 -0.11 -0.04 1.90 1.89 2batA1 ARG 118 HB3 -0.04 -0.03 0.10 -0.04 1.80 1.79 2batA1 ARG 118 HG2 0.03 -0.14 0.06 -0.04 1.67 1.58 2batA1 ARG 118 HG3 0.06 0.14 0.01 -0.04 1.67 1.84 2batA1 ARG 118 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 2batA1 ARG 118 HD3 -0.03 0.10 0.01 -0.04 3.22 3.26 2batA1 GLU 119 H -0.08 0.10 0.14 -0.55 8.60 8.21 2batA1 GLU 119 HA 0.06 0.04 0.42 -0.75 4.29 4.05 2batA1 GLU 119 HB2 0.08 0.05 -0.03 -0.04 2.09 2.15 2batA1 GLU 119 HB3 0.18 0.02 0.23 -0.04 1.99 2.37 2batA1 GLU 119 HG2 0.11 0.02 0.06 -0.04 2.34 2.49 2batA1 GLU 119 HG3 -0.19 -0.01 0.12 -0.04 2.34 2.22 2batA1 PRO 120 HA 0.00 0.18 0.71 -0.51 4.44 4.82 2batA1 PRO 120 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 2batA1 PRO 120 HB3 0.07 -0.06 -0.03 -0.04 2.02 1.96 2batA1 PRO 120 HG2 0.16 0.04 -0.19 -0.04 2.03 2.00 2batA1 PRO 120 HG3 0.13 -0.02 -0.07 -0.04 2.03 2.03 2batA1 PRO 120 HD2 0.22 0.09 0.10 -0.04 3.68 4.06 2batA1 PRO 120 HD3 0.09 -0.03 -0.03 -0.04 3.65 3.64 2batA1 TYR 121 H -0.22 0.58 0.29 -0.55 8.29 8.39 2batA1 TYR 121 HA -1.70 0.07 0.22 -0.75 4.56 2.40 2batA1 TYR 121 HB2 -0.18 -0.07 0.16 -0.04 3.06 2.93 2batA1 TYR 121 HB3 -0.17 0.45 0.14 -0.04 2.98 3.36 2batA1 TYR 121 HD2 -0.07 0.18 -0.45 -0.04 7.15 6.77 2batA1 TYR 121 HE2 -0.35 -0.03 -0.26 -0.04 6.85 6.17 2batA1 VAL 122 H -0.12 0.33 0.16 -0.55 8.24 8.06 2batA1 VAL 122 HA 0.04 0.18 0.89 -0.75 4.13 4.48 2batA1 VAL 122 HB -0.21 0.01 0.05 -0.04 2.12 1.94 2batA1 VAL 122 HG13 -0.14 -0.00 -0.27 -0.04 0.97 0.51 2batA1 VAL 122 HG23 -1.12 0.00 -0.21 -0.04 0.95 -0.42 2batA1 SER 123 H 0.38 0.73 0.34 -0.55 8.46 9.36 2batA1 SER 123 HA 0.28 0.16 0.71 -0.75 4.49 4.89 2batA1 SER 123 HB2 0.32 0.03 -0.10 -0.04 3.95 4.16 2batA1 SER 123 HB3 0.84 -0.04 -0.17 -0.04 3.93 4.51 2batA1 CYS 124 H 0.38 0.23 0.17 -0.55 8.50 8.73 2batA1 CYS 124 HA 0.45 0.06 0.97 -0.75 4.58 5.31 2batA1 CYS 124 HB2 0.26 -0.16 -0.60 -0.04 2.97 2.42 2batA1 CYS 124 HB3 0.33 0.13 0.08 -0.04 2.97 3.47 2batA1 ASP 125 H 0.46 0.35 0.30 -0.55 8.40 8.97 2batA1 ASP 125 HA -0.52 0.09 0.68 -0.75 4.63 4.14 2batA1 ASP 125 HB2 -1.14 0.03 0.13 -0.04 2.71 1.68 2batA1 ASP 125 HB3 0.05 -0.04 0.07 -0.04 2.70 2.75 2batA1 PRO 126 HA -0.10 0.14 0.40 -0.51 4.44 4.36 2batA1 PRO 126 HB2 -0.11 0.06 0.05 -0.04 2.28 2.24 2batA1 PRO 126 HB3 -0.17 -0.00 0.13 -0.04 2.02 1.94 2batA1 PRO 126 HG2 -0.14 0.03 0.09 -0.04 2.03 1.97 2batA1 PRO 126 HG3 -0.12 0.12 0.14 -0.04 2.03 2.13 2batA1 PRO 126 HD2 -0.88 0.06 0.21 -0.04 3.68 3.02 2batA1 PRO 126 HD3 -0.40 0.09 0.16 -0.04 3.65 3.46 2batA1 VAL 127 H -0.03 -0.05 -0.22 -0.55 8.24 7.39 2batA1 VAL 127 HA -0.02 0.24 0.97 -0.75 4.13 4.57 2batA1 VAL 127 HB -0.00 0.01 0.05 -0.04 2.12 2.14 2batA1 VAL 127 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.83 2batA1 VAL 127 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 2batA1 LYS 128 H 0.06 0.03 0.03 -0.55 8.42 7.99 2batA1 LYS 128 HA 0.00 0.21 0.78 -0.75 4.32 4.55 2batA1 LYS 128 HB2 -0.16 0.01 0.09 -0.04 1.87 1.76 2batA1 LYS 128 HB3 -0.05 0.09 -0.28 -0.04 1.79 1.52 2batA1 LYS 128 HG2 0.06 -0.08 -0.08 -0.04 1.46 1.33 2batA1 LYS 128 HG3 -0.24 -0.03 -0.28 -0.04 1.46 0.87 2batA1 LYS 128 HD2 -0.11 -0.02 -0.09 -0.04 1.69 1.43 2batA1 LYS 128 HD3 -0.26 0.04 -0.05 -0.04 1.68 1.37 2batA1 LYS 128 HE2 -0.04 0.05 -0.08 -0.04 2.99 2.88 2batA1 LYS 128 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.89 2batA1 CYS 129 H -0.09 0.20 0.18 -0.55 8.50 8.24 2batA1 CYS 129 HA 0.14 0.12 0.91 -0.75 4.58 4.99 2batA1 CYS 129 HB2 0.05 0.00 0.11 -0.04 2.97 3.09 2batA1 CYS 129 HB3 -0.03 -0.01 -0.17 -0.04 2.97 2.73 2batA1 TYR 130 H 0.29 0.81 0.48 -0.55 8.29 9.31 2batA1 TYR 130 HA -0.17 0.05 1.14 -0.75 4.56 4.83 2batA1 TYR 130 HB2 -0.34 -0.05 0.02 -0.04 3.06 2.65 2batA1 TYR 130 HB3 -0.61 0.16 -0.02 -0.04 2.98 2.47 2batA1 TYR 130 HD2 0.06 0.02 -0.22 -0.04 7.15 6.96 2batA1 TYR 130 HE2 0.14 -0.01 -0.09 -0.04 6.85 6.86 2batA1 GLN 131 H -0.19 0.48 0.12 -0.55 8.47 8.34 2batA1 GLN 131 HA -0.10 0.16 1.03 -0.75 4.36 4.70 2batA1 GLN 131 HB2 -0.08 0.07 0.06 -0.04 2.15 2.16 2batA1 GLN 131 HB3 -0.15 -0.11 0.01 -0.04 2.02 1.72 2batA1 GLN 131 HG2 -0.20 0.13 -0.13 -0.04 2.40 2.16 2batA1 GLN 131 HG3 -0.04 0.00 -0.21 -0.04 2.39 2.10 2batA1 GLN 131 HE21 -0.54 -0.11 -0.13 -0.04 6.97 6.14 2batA1 GLN 131 HE22 -1.33 0.00 -0.15 -0.04 7.69 6.18 2batA1 PHE 132 H -0.07 0.76 0.39 -0.55 8.34 8.87 2batA1 PHE 132 HA -0.28 0.31 0.98 -0.75 4.62 4.88 2batA1 PHE 132 HB2 -1.41 -0.04 -0.15 -0.04 3.15 1.51 2batA1 PHE 132 HB3 -0.60 0.01 0.05 -0.04 3.06 2.48 2batA1 PHE 132 HD2 -0.35 0.05 -0.25 -0.04 7.28 6.69 2batA1 PHE 132 HE2 -0.11 -0.03 -0.15 -0.04 7.38 7.05 2batA1 PHE 132 HZ -0.96 -0.05 -0.21 -0.04 7.32 6.06 2batA1 ALA 133 H -0.30 0.43 0.29 -0.55 8.40 8.28 2batA1 ALA 133 HA -0.09 0.24 0.41 -0.75 4.34 4.15 2batA1 ALA 133 HB3 -0.23 0.01 -0.15 -0.04 1.41 1.01 2batA1 LEU 134 H -0.04 0.57 0.18 -0.55 8.37 8.53 2batA1 LEU 134 HA -0.11 0.16 0.69 -0.75 4.35 4.33 2batA1 LEU 134 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 2batA1 LEU 134 HB3 0.03 0.09 0.01 -0.04 1.64 1.74 2batA1 LEU 134 HG 0.05 0.18 -0.28 -0.04 1.64 1.55 2batA1 LEU 134 HD13 0.05 -0.02 -0.30 -0.04 0.93 0.61 2batA1 LEU 134 HD23 0.12 -0.00 -0.27 -0.04 0.89 0.70 2batA1 GLY 135 H -0.26 0.53 0.39 -0.55 8.43 8.55 2batA1 GLY 135 HA2 -0.04 0.20 0.85 -0.51 4.01 4.51 2batA1 GLY 135 HA3 -0.23 -0.07 0.44 -0.51 4.01 3.64 2batA1 GLN 136 H 0.25 0.49 0.21 -0.55 8.47 8.87 2batA1 GLN 136 HA 0.15 0.21 0.88 -0.75 4.36 4.84 2batA1 GLN 136 HB2 0.16 -0.06 0.07 -0.04 2.15 2.29 2batA1 GLN 136 HB3 0.15 0.01 0.16 -0.04 2.02 2.30 2batA1 GLN 136 HG2 0.12 -0.05 -0.27 -0.04 2.40 2.16 2batA1 GLN 136 HG3 0.13 0.04 -0.01 -0.04 2.39 2.51 2batA1 GLN 136 HE21 0.08 0.12 -0.04 -0.04 6.97 7.09 2batA1 GLN 136 HE22 0.08 -0.05 -0.12 -0.04 7.69 7.56 2batA1 GLY 137 H 0.42 0.01 -0.35 -0.55 8.43 7.97 2batA1 GLY 137 HA2 0.48 -0.02 0.27 -0.51 4.01 4.23 2batA1 GLY 137 HA3 0.19 0.08 0.29 -0.51 4.01 4.06 2batA1 THR 138 H 0.14 0.14 -0.13 -0.55 8.28 7.88 2batA1 THR 138 HA -0.23 0.03 0.42 -0.75 4.39 3.85 2batA1 THR 138 HB 0.03 0.21 -0.40 -0.04 4.32 4.12 2batA1 THR 138 HG23 0.09 0.06 -0.32 -0.04 1.22 1.00 2batA1 THR 139 H -0.17 0.13 0.03 -0.55 8.28 7.72 2batA1 THR 139 HA -0.18 0.17 0.58 -0.75 4.39 4.21 2batA1 THR 139 HB -0.16 -0.08 -0.06 -0.04 4.32 3.98 2batA1 THR 139 HG23 -0.45 -0.01 -0.34 -0.04 1.22 0.39 2batA1 LEU 140 H -0.14 0.46 0.17 -0.55 8.37 8.31 2batA1 LEU 140 HA -0.22 0.07 0.44 -0.75 4.35 3.88 2batA1 LEU 140 HB2 -0.29 0.09 0.08 -0.04 1.64 1.48 2batA1 LEU 140 HB3 -0.30 0.05 0.15 -0.04 1.64 1.50 2batA1 LEU 140 HG -1.33 -0.05 -0.03 -0.04 1.64 0.19 2batA1 LEU 140 HD13 -0.96 -0.01 -0.06 -0.04 0.93 -0.14 2batA1 LEU 140 HD23 -0.76 0.02 -0.16 -0.04 0.89 -0.05 2batA1 ASP 141 H -0.12 0.11 -0.05 -0.55 8.40 7.79 2batA1 ASP 141 HA -0.04 0.13 0.62 -0.75 4.63 4.58 2batA1 ASP 141 HB2 -0.06 0.15 0.19 -0.04 2.71 2.95 2batA1 ASP 141 HB3 -0.05 -0.06 0.26 -0.04 2.70 2.81 2batA1 ASN 142 H -0.03 0.61 -0.12 -0.55 8.53 8.45 2batA1 ASN 142 HA -0.05 0.06 0.40 -0.75 4.76 4.41 2batA1 ASN 142 HB2 -0.07 0.06 -0.26 -0.04 2.88 2.57 2batA1 ASN 142 HB3 -0.03 0.33 -0.11 -0.04 2.79 2.94 2batA1 ASN 142 HD21 0.12 0.08 0.02 -0.04 7.03 7.22 2batA1 ASN 142 HD22 -0.07 -0.20 0.03 -0.04 7.74 7.45 2batA1 LYS 143 H -0.12 0.17 0.11 -0.55 8.42 8.03 2batA1 LYS 143 HA -0.04 0.10 0.29 -0.75 4.32 3.91 2batA1 LYS 143 HB2 -0.26 0.00 0.13 -0.04 1.87 1.70 2batA1 LYS 143 HB3 -0.15 0.03 0.14 -0.04 1.79 1.78 2batA1 LYS 143 HG2 -0.06 0.02 0.05 -0.04 1.46 1.43 2batA1 LYS 143 HG3 -0.10 -0.00 0.09 -0.04 1.46 1.41 2batA1 LYS 143 HD2 -0.10 0.01 0.04 -0.04 1.69 1.60 2batA1 LYS 143 HD3 -0.09 0.01 0.06 -0.04 1.68 1.62 2batA1 LYS 143 HE2 -0.06 0.01 0.02 -0.04 2.99 2.92 2batA1 LYS 143 HE3 -0.04 0.01 0.02 -0.04 2.99 2.93 2batA1 HIS 144 H -0.14 0.02 -0.49 -0.55 8.41 7.26 2batA1 HIS 144 HA 0.02 0.09 0.31 -0.75 4.63 4.30 2batA1 HIS 144 HB2 -0.02 -0.01 -0.03 -0.04 3.26 3.15 2batA1 HIS 144 HB3 0.01 0.09 0.12 -0.04 3.20 3.38 2batA1 HIS 144 HD2 -0.01 0.04 0.00 -0.04 6.97 6.96 2batA1 HIS 144 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 2batA1 SER 145 H 0.07 0.45 -0.31 -0.55 8.46 8.13 2batA1 SER 145 HA 0.15 0.13 0.65 -0.75 4.49 4.67 2batA1 SER 145 HB2 0.18 -0.17 0.08 -0.04 3.95 4.00 2batA1 SER 145 HB3 0.04 0.17 0.10 -0.04 3.93 4.20 2batA1 ASN 146 H 0.11 0.30 -0.20 -0.55 8.53 8.20 2batA1 ASN 146 HA 0.26 -0.08 0.28 -0.75 4.76 4.46 2batA1 ASN 146 HB2 -0.01 0.04 0.17 -0.04 2.88 3.03 2batA1 ASN 146 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 2batA1 ASN 146 HD21 -0.75 -0.02 0.03 -0.04 7.03 6.25 2batA1 ASN 146 HD22 -0.32 0.01 0.05 -0.04 7.74 7.44 2batA1 ASP 147 H 0.26 0.50 0.35 -0.55 8.40 8.96 2batA1 ASP 147 HA 0.11 -0.03 0.42 -0.75 4.63 4.38 2batA1 ASP 147 HB2 0.15 -0.07 -0.28 -0.04 2.71 2.47 2batA1 ASP 147 HB3 0.18 0.18 0.15 -0.04 2.70 3.17 2batA1 THR 148 H 0.16 0.23 0.06 -0.55 8.28 8.19 2batA1 THR 148 HA 0.13 0.17 0.57 -0.75 4.39 4.51 2batA1 THR 148 HB 0.15 0.04 0.18 -0.04 4.32 4.65 2batA1 THR 148 HG23 0.16 0.01 -0.03 -0.04 1.22 1.32 2batA1 VAL 149 H -0.07 0.01 -0.54 -0.55 8.24 7.08 2batA1 VAL 149 HA -0.03 0.08 0.29 -0.75 4.13 3.72 2batA1 VAL 149 HB -0.30 -0.00 -0.24 -0.04 2.12 1.54 2batA1 VAL 149 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 2batA1 VAL 149 HG23 -0.19 0.00 -0.06 -0.04 0.95 0.66 2batA1 HIS 150 H -0.25 0.17 -0.29 -0.55 8.41 7.50 2batA1 HIS 150 HA -0.01 -0.06 0.36 -0.75 4.63 4.17 2batA1 HIS 150 HB2 0.02 0.09 0.04 -0.04 3.26 3.36 2batA1 HIS 150 HB3 -0.03 -0.06 0.05 -0.04 3.20 3.12 2batA1 HIS 150 HD2 0.05 0.26 0.15 -0.04 6.97 7.38 2batA1 HIS 150 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 2batA1 ASP 151 H 0.04 0.05 0.19 -0.55 8.40 8.12 2batA1 ASP 151 HA 0.02 0.26 0.75 -0.75 4.63 4.90 2batA1 ASP 151 HB2 -0.09 -0.07 0.09 -0.04 2.71 2.59 2batA1 ASP 151 HB3 -0.04 0.04 0.11 -0.04 2.70 2.78 2batA1 ARG 152 H -0.09 0.06 -0.11 -0.55 8.46 7.77 2batA1 ARG 152 HA -0.12 0.29 1.11 -0.75 4.34 4.86 2batA1 ARG 152 HB2 -0.47 -0.09 0.12 -0.04 1.90 1.42 2batA1 ARG 152 HB3 -1.00 0.01 -0.00 -0.04 1.80 0.77 2batA1 ARG 152 HG2 -1.58 0.12 -0.08 -0.04 1.67 0.09 2batA1 ARG 152 HG3 -0.51 -0.07 -0.42 -0.04 1.67 0.62 2batA1 ARG 152 HD2 -0.94 -0.07 -0.03 -0.04 3.22 2.14 2batA1 ARG 152 HD3 -1.64 0.04 -0.07 -0.04 3.22 1.51 2batA1 ILE 153 H 0.10 0.38 0.19 -0.55 8.25 8.37 2batA1 ILE 153 HA -0.06 0.18 0.66 -0.75 4.18 4.20 2batA1 ILE 153 HB -0.10 -0.04 0.08 -0.04 1.89 1.80 2batA1 ILE 153 HG12 0.08 0.10 -0.17 -0.04 1.49 1.47 2batA1 ILE 153 HG13 0.07 -0.18 -0.12 -0.04 1.21 0.95 2batA1 ILE 153 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 2batA1 ILE 153 HD13 0.15 0.03 -0.10 -0.04 0.88 0.92 2batA1 PRO 154 HA 0.02 0.06 0.46 -0.51 4.44 4.47 2batA1 PRO 154 HB2 -0.19 0.07 -0.03 -0.04 2.28 2.08 2batA1 PRO 154 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.02 2batA1 PRO 154 HG2 -0.20 0.06 0.05 -0.04 2.03 1.90 2batA1 PRO 154 HG3 -0.08 0.01 0.05 -0.04 2.03 1.96 2batA1 PRO 154 HD2 -0.77 0.14 0.14 -0.04 3.68 3.15 2batA1 PRO 154 HD3 -0.18 0.13 0.21 -0.04 3.65 3.77 2batA1 HIS 155 H -0.30 0.05 -0.47 -0.55 8.41 7.14 2batA1 HIS 155 HA 0.04 0.15 0.59 -0.75 4.63 4.66 2batA1 HIS 155 HB2 0.06 0.08 -0.14 -0.04 3.26 3.22 2batA1 HIS 155 HB3 0.04 0.02 0.04 -0.04 3.20 3.27 2batA1 HIS 155 HD2 0.02 0.08 -0.02 -0.04 6.97 7.01 2batA1 HIS 155 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 2batA1 ARG 156 H 0.11 0.20 -0.30 -0.55 8.46 7.92 2batA1 ARG 156 HA 0.10 0.18 0.54 -0.75 4.34 4.41 2batA1 ARG 156 HB2 0.16 -0.06 0.09 -0.04 1.90 2.05 2batA1 ARG 156 HB3 0.09 0.08 0.17 -0.04 1.80 2.11 2batA1 ARG 156 HG2 0.12 0.00 0.02 -0.04 1.67 1.78 2batA1 ARG 156 HG3 0.14 -0.18 0.09 -0.04 1.67 1.68 2batA1 ARG 156 HD2 0.10 0.00 -0.14 -0.04 3.22 3.14 2batA1 ARG 156 HD3 0.18 0.00 0.18 -0.04 3.22 3.54 2batA1 THR 157 H -0.06 0.14 0.34 -0.55 8.28 8.15 2batA1 THR 157 HA -0.09 0.05 0.91 -0.75 4.39 4.50 2batA1 THR 157 HB -0.13 0.07 0.08 -0.04 4.32 4.30 2batA1 THR 157 HG23 0.01 0.01 -0.25 -0.04 1.22 0.95 2batA1 LEU 158 H -0.16 0.35 0.14 -0.55 8.37 8.15 2batA1 LEU 158 HA -0.19 0.23 0.78 -0.75 4.35 4.42 2batA1 LEU 158 HB2 -0.09 -0.00 -0.09 -0.04 1.64 1.41 2batA1 LEU 158 HB3 -0.17 -0.11 0.05 -0.04 1.64 1.37 2batA1 LEU 158 HG -0.05 0.03 -0.30 -0.04 1.64 1.27 2batA1 LEU 158 HD13 -0.05 0.04 -0.10 -0.04 0.93 0.78 2batA1 LEU 158 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 2batA1 LEU 159 H -0.44 0.75 0.44 -0.55 8.37 8.57 2batA1 LEU 159 HA -0.52 0.26 0.70 -0.75 4.35 4.04 2batA1 LEU 159 HB2 -1.12 -0.04 0.04 -0.04 1.64 0.49 2batA1 LEU 159 HB3 -1.06 -0.02 -0.11 -0.04 1.64 0.41 2batA1 LEU 159 HG -0.81 0.06 -0.04 -0.04 1.64 0.81 2batA1 LEU 159 HD13 -1.29 -0.02 -0.14 -0.04 0.93 -0.56 2batA1 LEU 159 HD23 -1.36 0.01 -0.24 -0.04 0.89 -0.75 2batA1 MET 160 H -0.33 0.38 0.24 -0.55 8.47 8.21 2batA1 MET 160 HA -0.55 0.28 0.99 -0.75 4.52 4.49 2batA1 MET 160 HB2 -0.40 -0.02 -0.25 -0.04 2.15 1.44 2batA1 MET 160 HB3 -0.38 -0.02 0.07 -0.04 2.03 1.65 2batA1 MET 160 HG2 -0.65 0.04 -0.23 -0.04 2.63 1.74 2batA1 MET 160 HG3 -1.72 0.01 -0.09 -0.04 2.56 0.71 2batA1 MET 160 HE3 -1.67 -0.02 -0.14 -0.04 2.10 0.23 2batA1 ASN 161 H -0.24 0.68 0.30 -0.55 8.53 8.72 2batA1 ASN 161 HA -0.05 0.14 0.85 -0.75 4.76 4.94 2batA1 ASN 161 HB2 -0.04 -0.02 -0.06 -0.04 2.88 2.71 2batA1 ASN 161 HB3 -0.09 0.14 0.09 -0.04 2.79 2.88 2batA1 ASN 161 HD21 0.00 -0.08 -0.15 -0.04 7.03 6.77 2batA1 ASN 161 HD22 -0.17 0.08 -0.41 -0.04 7.74 7.21 2batA1 GLU 162 H -0.05 0.12 0.16 -0.55 8.60 8.28 2batA1 GLU 162 HA -0.45 0.09 0.52 -0.75 4.29 3.69 2batA1 GLU 162 HB2 -0.13 -0.05 0.10 -0.04 2.09 1.96 2batA1 GLU 162 HB3 -0.23 0.13 0.08 -0.04 1.99 1.94 2batA1 GLU 162 HG2 -0.35 0.00 0.02 -0.04 2.34 1.97 2batA1 GLU 162 HG3 -0.06 -0.03 0.07 -0.04 2.34 2.28 2batA1 LEU 163 H -0.30 0.73 0.45 -0.55 8.37 8.71 2batA1 LEU 163 HA -0.20 -0.05 0.43 -0.75 4.35 3.77 2batA1 LEU 163 HB2 -0.18 -0.02 -0.24 -0.04 1.64 1.16 2batA1 LEU 163 HB3 -0.22 0.03 0.10 -0.04 1.64 1.51 2batA1 LEU 163 HG -0.30 0.02 -0.27 -0.04 1.64 1.05 2batA1 LEU 163 HD13 -0.16 -0.03 -0.16 -0.04 0.93 0.54 2batA1 LEU 163 HD23 -0.23 -0.00 -0.18 -0.04 0.89 0.45 2batA1 GLY 164 H -0.21 0.12 0.04 -0.55 8.43 7.83 2batA1 GLY 164 HA2 -0.17 -0.04 0.23 -0.51 4.01 3.52 2batA1 GLY 164 HA3 -0.18 0.21 0.66 -0.51 4.01 4.20 2batA1 VAL 165 H -0.16 0.49 -0.26 -0.55 8.24 7.75 2batA1 VAL 165 HA -0.11 0.18 0.79 -0.75 4.13 4.24 2batA1 VAL 165 HB -0.07 0.00 0.08 -0.04 2.12 2.09 2batA1 VAL 165 HG13 -0.09 0.04 -0.00 -0.04 0.97 0.88 2batA1 VAL 165 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.96 2batA1 PRO 166 HA -0.47 0.03 0.52 -0.51 4.44 4.01 2batA1 PRO 166 HB2 -0.07 -0.03 -0.09 -0.04 2.28 2.05 2batA1 PRO 166 HB3 -0.13 0.13 0.07 -0.04 2.02 2.04 2batA1 PRO 166 HG2 -0.02 -0.05 -0.04 -0.04 2.03 1.88 2batA1 PRO 166 HG3 -0.06 0.09 0.03 -0.04 2.03 2.05 2batA1 PRO 166 HD2 -0.08 0.03 0.26 -0.04 3.68 3.84 2batA1 PRO 166 HD3 -0.11 0.36 0.28 -0.04 3.65 4.14 2batA1 PHE 167 H -0.34 0.11 0.02 -0.55 8.34 7.58 2batA1 PHE 167 HA -0.03 0.14 0.38 -0.75 4.62 4.35 2batA1 PHE 167 HB2 0.09 -0.02 0.16 -0.04 3.15 3.34 2batA1 PHE 167 HB3 -0.12 0.04 0.01 -0.04 3.06 2.95 2batA1 PHE 167 HD2 -0.13 0.03 -0.17 -0.04 7.28 6.96 2batA1 PHE 167 HE2 -0.18 0.01 -0.29 -0.04 7.38 6.89 2batA1 PHE 167 HZ -0.20 0.00 -0.47 -0.04 7.32 6.61 2batA1 HIS 168 H 0.13 0.47 0.35 -0.55 8.41 8.82 2batA1 HIS 168 HA 0.11 0.31 0.73 -0.75 4.63 5.02 2batA1 HIS 168 HB2 0.03 -0.03 0.14 -0.04 3.26 3.36 2batA1 HIS 168 HB3 0.02 0.05 0.02 -0.04 3.20 3.25 2batA1 HIS 168 HD2 0.03 -0.01 -0.09 -0.04 6.97 6.86 2batA1 HIS 168 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2batA1 LEU 169 H 0.11 0.23 0.18 -0.55 8.37 8.34 2batA1 LEU 169 HA 0.05 0.08 0.13 -0.75 4.35 3.86 2batA1 LEU 169 HB2 0.03 -0.02 0.12 -0.04 1.64 1.73 2batA1 LEU 169 HB3 -0.02 0.04 0.12 -0.04 1.64 1.75 2batA1 LEU 169 HG -0.11 0.03 0.05 -0.04 1.64 1.57 2batA1 LEU 169 HD13 -0.07 0.00 0.02 -0.04 0.93 0.84 2batA1 LEU 169 HD23 -0.30 0.00 -0.06 -0.04 0.89 0.49 2batA1 GLY 170 H -0.14 0.04 -0.61 -0.55 8.43 7.18 2batA1 GLY 170 HA2 0.03 0.21 0.70 -0.51 4.01 4.45 2batA1 GLY 170 HA3 0.09 -0.04 0.25 -0.51 4.01 3.80 2batA1 THR 171 H -0.09 0.37 -0.14 -0.55 8.28 7.86 2batA1 THR 171 HA -0.14 0.04 0.55 -0.75 4.39 4.09 2batA1 THR 171 HB -0.08 -0.00 -0.11 -0.04 4.32 4.09 2batA1 THR 171 HG23 -0.19 0.03 -0.17 -0.04 1.22 0.85 2batA1 ARG 172 H -0.14 0.21 0.21 -0.55 8.46 8.19 2batA1 ARG 172 HA -0.08 0.15 0.58 -0.75 4.34 4.23 2batA1 ARG 172 HB2 -0.09 0.04 0.07 -0.04 1.90 1.87 2batA1 ARG 172 HB3 -0.17 0.01 0.20 -0.04 1.80 1.80 2batA1 ARG 172 HG2 -0.15 -0.02 -0.48 -0.04 1.67 0.98 2batA1 ARG 172 HG3 -0.09 0.03 -0.09 -0.04 1.67 1.48 2batA1 ARG 172 HD2 -0.09 0.00 -0.04 -0.04 3.22 3.06 2batA1 ARG 172 HD3 -0.15 -0.04 -0.07 -0.04 3.22 2.91 2batA1 GLN 173 H -0.10 0.20 0.12 -0.55 8.47 8.15 2batA1 GLN 173 HA -0.30 0.19 0.51 -0.75 4.36 4.00 2batA1 GLN 173 HB2 -0.07 -0.01 0.17 -0.04 2.15 2.20 2batA1 GLN 173 HB3 -0.13 0.01 -0.01 -0.04 2.02 1.85 2batA1 GLN 173 HG2 -0.36 -0.01 -0.18 -0.04 2.40 1.81 2batA1 GLN 173 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.32 2batA1 GLN 173 HE21 0.26 -0.01 -0.04 -0.04 6.97 7.15 2batA1 GLN 173 HE22 0.20 0.05 -0.01 -0.04 7.69 7.88 2batA1 VAL 174 H -0.26 0.57 0.24 -0.55 8.24 8.23 2batA1 VAL 174 HA -0.20 0.01 0.10 -0.75 4.13 3.28 2batA1 VAL 174 HB -0.34 0.03 -0.02 -0.04 2.12 1.74 2batA1 VAL 174 HG13 -0.86 -0.02 -0.15 -0.04 0.97 -0.10 2batA1 VAL 174 HG23 -0.32 0.01 -0.08 -0.04 0.95 0.52 2batA1 CYS 175 H -0.17 0.23 -0.11 -0.55 8.50 7.90 2batA1 CYS 175 HA -0.10 0.11 0.32 -0.75 4.58 4.15 2batA1 CYS 175 HB2 -0.11 -0.02 0.10 -0.04 2.97 2.91 2batA1 CYS 175 HB3 -0.13 0.19 -0.11 -0.04 2.97 2.88 2batA1 ILE 176 H -0.10 0.14 0.10 -0.55 8.25 7.84 2batA1 ILE 176 HA -0.07 0.21 0.77 -0.75 4.18 4.34 2batA1 ILE 176 HB -0.10 -0.08 0.09 -0.04 1.89 1.76 2batA1 ILE 176 HG12 -0.03 0.09 -0.02 -0.04 1.49 1.49 2batA1 ILE 176 HG13 -0.05 -0.09 0.00 -0.04 1.21 1.03 2batA1 ILE 176 HG23 -0.05 0.02 -0.00 -0.04 0.93 0.86 2batA1 ILE 176 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 2batA1 ALA 177 H -0.08 0.72 0.11 -0.55 8.40 8.60 2batA1 ALA 177 HA -0.33 0.20 0.40 -0.75 4.34 3.85 2batA1 ALA 177 HB3 -0.13 -0.00 -0.21 -0.04 1.41 1.03 2batA1 TRP 178 H -0.44 0.78 0.37 -0.55 7.97 8.13 2batA1 TRP 178 HA -0.02 0.22 0.92 -0.75 4.62 4.99 2batA1 TRP 178 HB2 -0.01 0.11 0.32 -0.04 3.23 3.61 2batA1 TRP 178 HB3 -0.02 -0.03 0.26 -0.04 3.23 3.41 2batA1 TRP 178 HD1 -0.04 0.08 0.00 -0.04 7.22 7.22 2batA1 TRP 178 HE1 -0.05 0.09 -0.02 -0.04 10.20 10.18 2batA1 TRP 178 HE3 -0.02 -0.01 -0.38 -0.04 7.59 7.14 2batA1 TRP 178 HZ2 -0.06 0.06 -0.46 -0.04 7.44 6.94 2batA1 TRP 178 HZ3 -0.06 0.28 -0.04 -0.04 7.13 7.26 2batA1 TRP 178 HH2 -0.08 -0.13 -0.13 -0.04 7.19 6.80 2batA1 SER 179 H -0.04 0.19 0.15 -0.55 8.46 8.22 2batA1 SER 179 HA 0.17 0.12 0.37 -0.75 4.49 4.40 2batA1 SER 179 HB2 0.58 0.19 0.03 -0.04 3.95 4.71 2batA1 SER 179 HB3 0.07 -0.05 0.08 -0.04 3.93 3.99 2batA1 SER 180 H 0.05 0.24 0.12 -0.55 8.46 8.32 2batA1 SER 180 HA -0.05 0.32 0.71 -0.75 4.49 4.71 2batA1 SER 180 HB2 0.04 0.00 0.07 -0.04 3.95 4.02 2batA1 SER 180 HB3 0.01 -0.03 -0.28 -0.04 3.93 3.59 2batA1 SER 181 H -0.00 0.42 0.13 -0.55 8.46 8.46 2batA1 SER 181 HA -0.31 0.20 0.50 -0.75 4.49 4.13 2batA1 SER 181 HB2 -0.09 -0.01 0.08 -0.04 3.95 3.89 2batA1 SER 181 HB3 -0.03 -0.07 -0.00 -0.04 3.93 3.78 2batA1 SER 182 H -0.03 0.25 0.10 -0.55 8.46 8.24 2batA1 SER 182 HA 0.08 0.38 0.97 -0.75 4.49 5.16 2batA1 SER 182 HB2 -0.31 -0.05 -0.04 -0.04 3.95 3.50 2batA1 SER 182 HB3 0.12 0.07 0.11 -0.04 3.93 4.19 2batA1 CYS 183 H 0.19 0.51 0.36 -0.55 8.50 9.01 2batA1 CYS 183 HA 0.20 0.13 0.46 -0.75 4.58 4.62 2batA1 CYS 183 HB2 0.10 0.02 -0.07 -0.04 2.97 2.97 2batA1 CYS 183 HB3 0.09 0.17 0.01 -0.04 2.97 3.20 2batA1 HIS 184 H -0.05 0.33 0.17 -0.55 8.41 8.32 2batA1 HIS 184 HA -0.48 0.25 1.01 -0.75 4.63 4.66 2batA1 HIS 184 HB2 -2.26 -0.01 -0.17 -0.04 3.26 0.79 2batA1 HIS 184 HB3 -0.61 0.13 0.12 -0.04 3.20 2.80 2batA1 HIS 184 HD2 -0.22 -0.41 -0.28 -0.04 6.97 6.01 2batA1 HIS 184 HE1 -0.19 0.09 -0.27 -0.04 7.75 7.34 2batA1 ASP 185 H -0.30 0.43 0.18 -0.55 8.40 8.16 2batA1 ASP 185 HA 0.10 0.21 0.47 -0.75 4.63 4.66 2batA1 ASP 185 HB2 0.07 -0.00 0.05 -0.04 2.71 2.79 2batA1 ASP 185 HB3 0.07 0.03 -0.06 -0.04 2.70 2.70 2batA1 GLY 186 H 0.36 0.18 -0.50 -0.55 8.43 7.92 2batA1 GLY 186 HA2 0.08 0.04 0.42 -0.51 4.01 4.04 2batA1 GLY 186 HA3 0.08 0.18 1.09 -0.51 4.01 4.85 2batA1 LYS 187 H 0.05 0.08 -0.43 -0.55 8.42 7.56 2batA1 LYS 187 HA -0.02 0.24 0.62 -0.75 4.32 4.40 2batA1 LYS 187 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.76 2batA1 LYS 187 HB3 -0.07 0.05 -0.01 -0.04 1.79 1.71 2batA1 LYS 187 HG2 -0.18 0.08 -0.38 -0.04 1.46 0.93 2batA1 LYS 187 HG3 -0.30 -0.05 -0.36 -0.04 1.46 0.70 2batA1 LYS 187 HD2 -0.54 -0.04 -0.10 -0.04 1.69 0.97 2batA1 LYS 187 HD3 -0.23 0.04 -0.11 -0.04 1.68 1.34 2batA1 LYS 187 HE2 -0.38 0.23 -0.28 -0.04 2.99 2.51 2batA1 LYS 187 HE3 -1.35 -0.12 -0.16 -0.04 2.99 1.32 2batA1 ALA 188 H -0.52 0.09 0.06 -0.55 8.40 7.48 2batA1 ALA 188 HA -0.24 0.16 0.58 -0.75 4.34 4.08 2batA1 ALA 188 HB3 -0.53 0.02 -0.02 -0.04 1.41 0.84 2batA1 TRP 189 H 0.06 0.15 0.17 -0.55 7.97 7.80 2batA1 TRP 189 HA -0.17 0.19 0.98 -0.75 4.62 4.86 2batA1 TRP 189 HB2 -0.11 -0.04 0.07 -0.04 3.23 3.11 2batA1 TRP 189 HB3 -0.45 0.10 -0.12 -0.04 3.23 2.73 2batA1 TRP 189 HD1 0.04 0.00 -0.03 -0.04 7.22 7.19 2batA1 TRP 189 HE1 -0.07 0.02 -0.08 -0.04 10.20 10.03 2batA1 TRP 189 HE3 -0.06 0.08 -0.14 -0.04 7.59 7.43 2batA1 TRP 189 HZ2 0.05 -0.02 -0.07 -0.04 7.44 7.36 2batA1 TRP 189 HZ3 0.20 -0.00 -0.35 -0.04 7.13 6.94 2batA1 TRP 189 HH2 0.36 -0.00 -0.51 -0.04 7.19 6.99 2batA1 LEU 190 H 0.08 0.57 0.38 -0.55 8.37 8.86 2batA1 LEU 190 HA 0.21 0.21 0.79 -0.75 4.35 4.81 2batA1 LEU 190 HB2 0.23 -0.06 -0.09 -0.04 1.64 1.68 2batA1 LEU 190 HB3 0.11 -0.07 0.05 -0.04 1.64 1.69 2batA1 LEU 190 HG 0.16 0.06 -0.40 -0.04 1.64 1.42 2batA1 LEU 190 HD13 0.25 0.02 -0.19 -0.04 0.93 0.97 2batA1 LEU 190 HD23 0.12 -0.01 -0.25 -0.04 0.89 0.70 2batA1 HIS 191 H 0.17 0.67 0.30 -0.55 8.41 9.00 2batA1 HIS 191 HA 0.07 0.20 1.07 -0.75 4.63 5.22 2batA1 HIS 191 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 2batA1 HIS 191 HB3 -0.01 0.01 -0.05 -0.04 3.20 3.11 2batA1 HIS 191 HD2 0.05 0.04 -0.21 -0.04 6.97 6.80 2batA1 HIS 191 HE1 -0.20 -0.01 -0.15 -0.04 7.75 7.34 2batA1 VAL 192 H 0.02 0.69 0.30 -0.55 8.24 8.71 2batA1 VAL 192 HA -0.32 0.34 0.97 -0.75 4.13 4.37 2batA1 VAL 192 HB -0.48 0.02 -0.08 -0.04 2.12 1.54 2batA1 VAL 192 HG13 0.10 0.03 -0.18 -0.04 0.97 0.87 2batA1 VAL 192 HG23 -0.12 -0.03 -0.27 -0.04 0.95 0.49 2batA1 CYS 193 H -0.29 0.49 0.26 -0.55 8.50 8.41 2batA1 CYS 193 HA -0.16 0.20 1.04 -0.75 4.58 4.91 2batA1 CYS 193 HB2 -0.17 -0.05 0.09 -0.04 2.97 2.79 2batA1 CYS 193 HB3 -0.16 0.16 -0.13 -0.04 2.97 2.80 2batA1 ILE 194 H -0.31 0.43 0.38 -0.55 8.25 8.20 2batA1 ILE 194 HA -0.46 0.32 1.23 -0.75 4.18 4.52 2batA1 ILE 194 HB -0.43 -0.02 0.13 -0.04 1.89 1.53 2batA1 ILE 194 HG12 -0.28 -0.00 -0.22 -0.04 1.49 0.94 2batA1 ILE 194 HG13 -0.26 -0.11 -0.61 -0.04 1.21 0.20 2batA1 ILE 194 HG23 -0.80 0.05 -0.21 -0.04 0.93 -0.07 2batA1 ILE 194 HD13 -0.10 -0.01 -0.41 -0.04 0.88 0.32 2batA1 THR 195 H -0.51 0.60 0.40 -0.55 8.28 8.22 2batA1 THR 195 HA -1.45 0.19 0.87 -0.75 4.39 3.24 2batA1 THR 195 HB -0.16 -0.04 -0.05 -0.04 4.32 4.03 2batA1 THR 195 HG23 -0.12 0.00 -0.01 -0.04 1.22 1.05 2batA1 GLY 196 H 0.15 0.20 0.09 -0.55 8.43 8.32 2batA1 GLY 196 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 2batA1 GLY 196 HA3 0.02 0.20 1.01 -0.51 4.01 4.74 2batA1 ASP 197 H 0.08 0.21 0.01 -0.55 8.40 8.15 2batA1 ASP 197 HA 0.08 0.10 0.48 -0.75 4.63 4.55 2batA1 ASP 197 HB2 0.04 0.09 0.03 -0.04 2.71 2.84 2batA1 ASP 197 HB3 0.03 -0.09 -0.03 -0.04 2.70 2.57 2batA1 ASP 198 H 0.01 0.20 0.16 -0.55 8.40 8.21 2batA1 ASP 198 HA 0.01 0.13 0.29 -0.75 4.63 4.31 2batA1 ASP 198 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.74 2batA1 ASP 198 HB3 -0.08 0.01 0.05 -0.04 2.70 2.64 2batA1 LYS 199 H 0.00 0.05 -0.18 -0.55 8.42 7.74 2batA1 LYS 199 HA -0.01 0.32 0.19 -0.75 4.32 4.07 2batA1 LYS 199 HB2 0.00 -0.04 -0.04 -0.04 1.87 1.76 2batA1 LYS 199 HB3 -0.00 0.11 0.14 -0.04 1.79 1.99 2batA1 LYS 199 HG2 -0.01 -0.15 0.06 -0.04 1.46 1.32 2batA1 LYS 199 HG3 -0.01 0.02 0.03 -0.04 1.46 1.47 2batA1 LYS 199 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 2batA1 LYS 199 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 2batA1 LYS 199 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 2batA1 LYS 199 HE3 -0.01 0.06 0.09 -0.04 2.99 3.09 2batA1 ASN 200 H 0.04 0.23 -0.67 -0.55 8.53 7.58 2batA1 ASN 200 HA -0.00 0.11 0.63 -0.75 4.76 4.74 2batA1 ASN 200 HB2 0.01 -0.02 -0.44 -0.04 2.88 2.39 2batA1 ASN 200 HB3 0.02 -0.08 0.07 -0.04 2.79 2.76 2batA1 ASN 200 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2batA1 ASN 200 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.66 2batA1 ALA 201 H 0.04 0.07 -0.05 -0.55 8.40 7.91 2batA1 ALA 201 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 2batA1 ALA 201 HB3 0.07 0.01 -0.08 -0.04 1.41 1.36 2batA1 THR 202 H -0.15 0.66 0.42 -0.55 8.28 8.66 2batA1 THR 202 HA -0.07 0.23 0.93 -0.75 4.39 4.73 2batA1 THR 202 HB -0.03 0.01 0.07 -0.04 4.32 4.33 2batA1 THR 202 HG23 -0.07 -0.01 0.08 -0.04 1.22 1.17 2batA1 ALA 203 H -0.08 0.56 0.31 -0.55 8.40 8.65 2batA1 ALA 203 HA -0.29 0.31 1.01 -0.75 4.34 4.62 2batA1 ALA 203 HB3 -0.19 -0.03 -0.04 -0.04 1.41 1.11 2batA1 SER 204 H -0.28 0.61 0.35 -0.55 8.46 8.59 2batA1 SER 204 HA -0.07 0.19 0.98 -0.75 4.49 4.84 2batA1 SER 204 HB2 -0.12 -0.03 0.12 -0.04 3.95 3.87 2batA1 SER 204 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 2batA1 PHE 205 H 0.19 0.61 0.31 -0.55 8.34 8.90 2batA1 PHE 205 HA 0.05 0.21 0.96 -0.75 4.62 5.09 2batA1 PHE 205 HB2 0.03 -0.03 0.23 -0.04 3.15 3.33 2batA1 PHE 205 HB3 0.04 -0.00 0.03 -0.04 3.06 3.09 2batA1 PHE 205 HD2 0.02 0.01 -0.35 -0.04 7.28 6.92 2batA1 PHE 205 HE2 0.03 -0.03 -0.25 -0.04 7.38 7.09 2batA1 PHE 205 HZ 0.06 -0.02 -0.21 -0.04 7.32 7.11 2batA1 ILE 206 H 0.11 0.63 0.28 -0.55 8.25 8.73 2batA1 ILE 206 HA 0.14 0.29 0.90 -0.75 4.18 4.75 2batA1 ILE 206 HB 0.15 -0.03 0.11 -0.04 1.89 2.08 2batA1 ILE 206 HG12 0.04 0.04 -0.18 -0.04 1.49 1.35 2batA1 ILE 206 HG13 0.04 -0.15 -0.42 -0.04 1.21 0.64 2batA1 ILE 206 HG23 0.12 0.01 -0.34 -0.04 0.93 0.68 2batA1 ILE 206 HD13 -0.03 0.02 -0.06 -0.04 0.88 0.78 2batA1 TYR 207 H 0.22 0.70 0.18 -0.55 8.29 8.83 2batA1 TYR 207 HA 0.09 0.23 1.03 -0.75 4.56 5.15 2batA1 TYR 207 HB2 0.08 -0.10 -0.32 -0.04 3.06 2.68 2batA1 TYR 207 HB3 0.06 0.12 -0.08 -0.04 2.98 3.05 2batA1 TYR 207 HD2 0.04 0.04 -0.23 -0.04 7.15 6.96 2batA1 TYR 207 HE2 0.01 0.00 -0.16 -0.04 6.85 6.66 2batA1 ASP 208 H -0.33 0.52 0.19 -0.55 8.40 8.24 2batA1 ASP 208 HA -0.13 -0.04 0.41 -0.75 4.63 4.11 2batA1 ASP 208 HB2 -0.74 -0.07 -0.10 -0.04 2.71 1.77 2batA1 ASP 208 HB3 -0.11 0.19 -0.20 -0.04 2.70 2.54 2batA1 GLY 209 H 0.05 0.06 -0.35 -0.55 8.43 7.65 2batA1 GLY 209 HA2 0.03 -0.01 0.24 -0.51 4.01 3.76 2batA1 GLY 209 HA3 0.02 0.10 0.23 -0.51 4.01 3.85 2batA1 ARG 210 H 0.07 0.49 -0.47 -0.55 8.46 7.99 2batA1 ARG 210 HA 0.04 0.14 0.77 -0.75 4.34 4.53 2batA1 ARG 210 HB2 0.09 0.07 -0.20 -0.04 1.90 1.82 2batA1 ARG 210 HB3 0.05 -0.04 0.09 -0.04 1.80 1.86 2batA1 ARG 210 HG2 0.07 0.18 0.07 -0.04 1.67 1.94 2batA1 ARG 210 HG3 0.09 -0.02 0.02 -0.04 1.67 1.72 2batA1 ARG 210 HD2 0.04 -0.02 0.02 -0.04 3.22 3.23 2batA1 ARG 210 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 2batA1 LEU 211 H 0.05 0.11 0.17 -0.55 8.37 8.15 2batA1 LEU 211 HA 0.07 0.05 0.55 -0.75 4.35 4.26 2batA1 LEU 211 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 2batA1 LEU 211 HB3 0.05 0.01 0.01 -0.04 1.64 1.67 2batA1 LEU 211 HG 0.07 0.03 0.12 -0.04 1.64 1.81 2batA1 LEU 211 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2batA1 LEU 211 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.80 2batA1 VAL 212 H 0.14 0.63 0.45 -0.55 8.24 8.91 2batA1 VAL 212 HA 0.07 0.14 0.85 -0.75 4.13 4.44 2batA1 VAL 212 HB 0.11 0.01 0.06 -0.04 2.12 2.27 2batA1 VAL 212 HG13 0.02 0.05 -0.01 -0.04 0.97 1.00 2batA1 VAL 212 HG23 0.15 0.03 -0.13 -0.04 0.95 0.96 2batA1 ASP 213 H 0.16 0.20 0.36 -0.55 8.40 8.57 2batA1 ASP 213 HA 0.07 0.11 0.58 -0.75 4.63 4.63 2batA1 ASP 213 HB2 -0.00 0.14 -0.37 -0.04 2.71 2.43 2batA1 ASP 213 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 2batA1 SER 214 H 0.12 0.39 0.29 -0.55 8.46 8.71 2batA1 SER 214 HA 0.31 0.25 0.65 -0.75 4.49 4.95 2batA1 SER 214 HB2 0.06 0.01 0.10 -0.04 3.95 4.08 2batA1 SER 214 HB3 0.07 0.01 0.14 -0.04 3.93 4.10 2batA1 ILE 215 H 0.16 0.47 0.35 -0.55 8.25 8.68 2batA1 ILE 215 HA 0.13 0.12 0.68 -0.75 4.18 4.36 2batA1 ILE 215 HB 0.33 -0.02 -0.18 -0.04 1.89 1.98 2batA1 ILE 215 HG12 0.27 0.08 0.10 -0.04 1.49 1.90 2batA1 ILE 215 HG13 0.15 0.04 0.13 -0.04 1.21 1.49 2batA1 ILE 215 HG23 0.29 0.01 -0.19 -0.04 0.93 1.00 2batA1 ILE 215 HD13 0.33 -0.01 -0.06 -0.04 0.88 1.09 2batA1 GLY 216 H 0.11 0.16 0.13 -0.55 8.43 8.29 2batA1 GLY 216 HA2 -0.00 0.27 1.04 -0.51 4.01 4.81 2batA1 GLY 216 HA3 0.03 0.03 0.30 -0.51 4.01 3.87 2batA1 SER 217 H -0.05 0.41 0.11 -0.55 8.46 8.39 2batA1 SER 217 HA -0.40 -0.02 0.33 -0.75 4.49 3.65 2batA1 SER 217 HB2 -0.12 0.06 0.06 -0.04 3.95 3.91 2batA1 SER 217 HB3 -0.06 0.08 0.10 -0.04 3.93 4.01 2batA1 TRP 218 H -0.56 0.12 0.15 -0.55 7.97 7.13 2batA1 TRP 218 HA 0.01 0.17 0.51 -0.75 4.62 4.56 2batA1 TRP 218 HB2 0.01 0.03 -0.06 -0.04 3.23 3.18 2batA1 TRP 218 HB3 0.01 0.05 0.05 -0.04 3.23 3.30 2batA1 TRP 218 HD1 0.01 0.03 -0.13 -0.04 7.22 7.10 2batA1 TRP 218 HE1 0.01 0.27 -0.05 -0.04 10.20 10.39 2batA1 TRP 218 HE3 0.02 0.10 -0.01 -0.04 7.59 7.66 2batA1 TRP 218 HZ2 0.02 0.07 -0.24 -0.04 7.44 7.25 2batA1 TRP 218 HZ3 0.05 -0.01 -0.12 -0.04 7.13 7.01 2batA1 TRP 218 HH2 0.04 -0.02 -0.14 -0.04 7.19 7.03 2batA1 SER 219 H -0.19 0.03 -0.10 -0.55 8.46 7.66 2batA1 SER 219 HA 0.12 0.33 1.02 -0.75 4.49 5.21 2batA1 SER 219 HB2 0.03 -0.08 -0.29 -0.04 3.95 3.57 2batA1 SER 219 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 2batA1 GLN 220 H -0.04 0.10 -0.51 -0.55 8.47 7.47 2batA1 GLN 220 HA -0.03 0.09 0.22 -0.75 4.36 3.88 2batA1 GLN 220 HB2 0.01 0.08 -0.40 -0.04 2.15 1.79 2batA1 GLN 220 HB3 -0.00 -0.04 0.20 -0.04 2.02 2.14 2batA1 GLN 220 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.29 2batA1 GLN 220 HG3 0.01 0.09 0.05 -0.04 2.39 2.50 2batA1 GLN 220 HE21 0.08 0.15 -0.03 -0.04 6.97 7.14 2batA1 GLN 220 HE22 0.04 0.20 -0.00 -0.04 7.69 7.89 2batA1 ASN 221 H -0.07 -0.06 -0.66 -0.55 8.53 7.19 2batA1 ASN 221 HA -0.03 0.09 0.73 -0.75 4.76 4.79 2batA1 ASN 221 HB2 -0.02 0.12 -0.29 -0.04 2.88 2.65 2batA1 ASN 221 HB3 -0.02 -0.11 0.10 -0.04 2.79 2.72 2batA1 ASN 221 HD21 -0.03 -0.11 -0.03 -0.04 7.03 6.81 2batA1 ASN 221 HD22 -0.03 -0.03 -0.33 -0.04 7.74 7.31 2batA1 ILE 222 H -0.02 0.51 0.04 -0.55 8.25 8.22 2batA1 ILE 222 HA 0.07 0.04 0.39 -0.75 4.18 3.92 2batA1 ILE 222 HB -0.05 0.09 -0.11 -0.04 1.89 1.79 2batA1 ILE 222 HG12 -0.15 -0.04 0.09 -0.04 1.49 1.35 2batA1 ILE 222 HG13 -0.07 -0.08 -0.08 -0.04 1.21 0.94 2batA1 ILE 222 HG23 -0.18 0.01 -0.12 -0.04 0.93 0.60 2batA1 ILE 222 HD13 -0.15 0.00 -0.03 -0.04 0.88 0.66 2batA1 LEU 223 H 0.05 0.02 0.02 -0.55 8.37 7.91 2batA1 LEU 223 HA -0.26 0.15 0.53 -0.75 4.35 4.02 2batA1 LEU 223 HB2 -0.32 -0.14 0.00 -0.04 1.64 1.14 2batA1 LEU 223 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.47 2batA1 LEU 223 HG -0.25 0.05 -0.26 -0.04 1.64 1.13 2batA1 LEU 223 HD13 -1.10 -0.01 -0.14 -0.04 0.93 -0.36 2batA1 LEU 223 HD23 -0.26 -0.02 -0.38 -0.04 0.89 0.19 2batA1 ARG 224 H -0.02 0.61 0.45 -0.55 8.46 8.94 2batA1 ARG 224 HA 0.19 0.16 0.89 -0.75 4.34 4.82 2batA1 ARG 224 HB2 0.07 -0.07 -0.10 -0.04 1.90 1.75 2batA1 ARG 224 HB3 0.13 -0.01 0.12 -0.04 1.80 2.00 2batA1 ARG 224 HG2 0.06 -0.05 -0.12 -0.04 1.67 1.52 2batA1 ARG 224 HG3 0.04 0.33 -0.03 -0.04 1.67 1.97 2batA1 ARG 224 HD2 0.02 -0.07 -0.07 -0.04 3.22 3.06 2batA1 ARG 224 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.11 2batA1 THR 225 H 0.08 0.26 0.19 -0.55 8.28 8.26 2batA1 THR 225 HA 0.04 0.18 0.77 -0.75 4.39 4.63 2batA1 THR 225 HB 0.01 0.03 -0.43 -0.04 4.32 3.88 2batA1 THR 225 HG23 -0.02 0.03 -0.32 -0.04 1.22 0.86 2batA1 GLN 226 H -0.00 0.18 0.19 -0.55 8.47 8.29 2batA1 GLN 226 HA 0.00 -0.07 0.39 -0.75 4.36 3.92 2batA1 GLN 226 HB2 -0.05 -0.11 0.24 -0.04 2.15 2.19 2batA1 GLN 226 HB3 -0.12 -0.16 0.15 -0.04 2.02 1.85 2batA1 GLN 226 HG2 -0.05 0.09 -0.19 -0.04 2.40 2.21 2batA1 GLN 226 HG3 -0.01 0.72 0.09 -0.04 2.39 3.14 2batA1 GLN 226 HE21 -0.03 -0.27 0.09 -0.04 6.97 6.72 2batA1 GLN 226 HE22 -0.03 0.14 -0.01 -0.04 7.69 7.74 2batA1 GLU 227 H -0.11 0.41 0.18 -0.55 8.60 8.53 2batA1 GLU 227 HA -0.07 -0.06 0.31 -0.75 4.29 3.72 2batA1 GLU 227 HB2 0.19 0.14 0.39 -0.04 2.09 2.78 2batA1 GLU 227 HB3 0.22 -0.02 0.23 -0.04 1.99 2.38 2batA1 GLU 227 HG2 0.12 0.19 -0.27 -0.04 2.34 2.33 2batA1 GLU 227 HG3 0.30 -0.06 0.07 -0.04 2.34 2.62 2batA1 SER 228 H -0.38 0.26 0.11 -0.55 8.46 7.91 2batA1 SER 228 HA -0.51 0.03 0.44 -0.75 4.49 3.70 2batA1 SER 228 HB2 0.31 -0.07 0.21 -0.04 3.95 4.36 2batA1 SER 228 HB3 0.17 0.19 -0.34 -0.04 3.93 3.91 2batA1 GLU 229 H 0.07 0.22 0.25 -0.55 8.60 8.59 2batA1 GLU 229 HA -0.04 0.03 0.76 -0.75 4.29 4.29 2batA1 GLU 229 HB2 0.19 -0.07 0.28 -0.04 2.09 2.45 2batA1 GLU 229 HB3 0.16 0.08 0.42 -0.04 1.99 2.61 2batA1 GLU 229 HG2 0.08 0.23 -0.04 -0.04 2.34 2.56 2batA1 GLU 229 HG3 0.16 -0.08 0.26 -0.04 2.34 2.63 2batA1 CYS 230 H 0.02 0.20 0.11 -0.55 8.50 8.28 2batA1 CYS 230 HA -0.02 0.13 0.63 -0.75 4.58 4.56 2batA1 CYS 230 HB2 0.01 0.18 0.04 -0.04 2.97 3.15 2batA1 CYS 230 HB3 0.00 -0.06 0.01 -0.04 2.97 2.88 2batA1 VAL 231 H -0.02 0.37 0.22 -0.55 8.24 8.25 2batA1 VAL 231 HA 0.05 0.09 0.66 -0.75 4.13 4.19 2batA1 VAL 231 HB -0.20 0.04 0.06 -0.04 2.12 1.98 2batA1 VAL 231 HG13 -0.09 0.04 -0.48 -0.04 0.97 0.40 2batA1 VAL 231 HG23 -0.16 -0.01 -0.23 -0.04 0.95 0.51 2batA1 CYS 232 H 0.24 0.22 0.09 -0.55 8.50 8.50 2batA1 CYS 232 HA 0.08 0.40 0.99 -0.75 4.58 5.29 2batA1 CYS 232 HB2 0.15 -0.03 -0.09 -0.04 2.97 2.96 2batA1 CYS 232 HB3 0.05 0.04 -0.34 -0.04 2.97 2.68 2batA1 ILE 233 H 0.10 0.62 0.21 -0.55 8.25 8.63 2batA1 ILE 233 HA 0.32 0.19 0.79 -0.75 4.18 4.72 2batA1 ILE 233 HB 0.14 0.00 0.06 -0.04 1.89 2.06 2batA1 ILE 233 HG12 0.39 0.04 -0.25 -0.04 1.49 1.63 2batA1 ILE 233 HG13 0.14 -0.07 -0.44 -0.04 1.21 0.81 2batA1 ILE 233 HG23 0.30 0.01 -0.05 -0.04 0.93 1.15 2batA1 ILE 233 HD13 0.16 0.02 -0.22 -0.04 0.88 0.81 2batA1 ASN 234 H 0.09 0.51 0.27 -0.55 8.53 8.85 2batA1 ASN 234 HA 0.02 0.03 0.25 -0.75 4.76 4.31 2batA1 ASN 234 HB2 0.03 0.15 -0.22 -0.04 2.88 2.80 2batA1 ASN 234 HB3 0.00 0.00 0.22 -0.04 2.79 2.97 2batA1 ASN 234 HD21 0.10 0.00 0.01 -0.04 7.03 7.10 2batA1 ASN 234 HD22 0.06 0.01 0.04 -0.04 7.74 7.80 2batA1 GLY 235 H -0.23 0.09 -0.46 -0.55 8.43 7.29 2batA1 GLY 235 HA2 -1.15 -0.08 0.33 -0.51 4.01 2.61 2batA1 GLY 235 HA3 -0.78 0.25 0.99 -0.51 4.01 3.96 2batA1 THR 236 H -0.07 0.49 -0.07 -0.55 8.28 8.08 2batA1 THR 236 HA -0.03 0.19 0.65 -0.75 4.39 4.45 2batA1 THR 236 HB 0.11 0.03 0.09 -0.04 4.32 4.51 2batA1 THR 236 HG23 0.25 0.01 -0.18 -0.04 1.22 1.25 2batA1 CYS 237 H -0.01 0.62 0.33 -0.55 8.50 8.89 2batA1 CYS 237 HA 0.03 0.21 0.97 -0.75 4.58 5.04 2batA1 CYS 237 HB2 0.02 -0.01 0.00 -0.04 2.97 2.94 2batA1 CYS 237 HB3 0.03 0.00 -0.19 -0.04 2.97 2.78 2batA1 THR 238 H -0.06 0.47 0.29 -0.55 8.28 8.44 2batA1 THR 238 HA -0.27 0.42 1.15 -0.75 4.39 4.93 2batA1 THR 238 HB -0.41 -0.02 -0.19 -0.04 4.32 3.65 2batA1 THR 238 HG23 -0.14 0.01 -0.05 -0.04 1.22 1.00 2batA1 VAL 239 H -0.14 0.54 0.31 -0.55 8.24 8.40 2batA1 VAL 239 HA -0.04 0.16 0.68 -0.75 4.13 4.18 2batA1 VAL 239 HB 0.04 0.00 -0.17 -0.04 2.12 1.95 2batA1 VAL 239 HG13 0.12 0.00 -0.24 -0.04 0.97 0.81 2batA1 VAL 239 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 2batA1 VAL 240 H -0.01 0.22 0.16 -0.55 8.24 8.06 2batA1 VAL 240 HA 0.00 0.23 1.20 -0.75 4.13 4.81 2batA1 VAL 240 HB 0.00 0.08 -0.07 -0.04 2.12 2.10 2batA1 VAL 240 HG13 -0.05 -0.00 -0.23 -0.04 0.97 0.66 2batA1 VAL 240 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 2batA1 MET 241 H 0.15 0.75 0.38 -0.55 8.47 9.20 2batA1 MET 241 HA 0.10 0.15 1.08 -0.75 4.52 5.10 2batA1 MET 241 HB2 0.50 -0.06 -0.00 -0.04 2.15 2.55 2batA1 MET 241 HB3 0.13 0.14 0.09 -0.04 2.03 2.35 2batA1 MET 241 HG2 0.10 -0.01 -0.23 -0.04 2.63 2.44 2batA1 MET 241 HG3 0.19 -0.08 -0.35 -0.04 2.56 2.28 2batA1 MET 241 HE3 0.37 -0.01 -0.22 -0.04 2.10 2.20 2batA1 THR 242 H 0.07 0.51 0.34 -0.55 8.28 8.65 2batA1 THR 242 HA 0.31 0.25 0.99 -0.75 4.39 5.18 2batA1 THR 242 HB 0.07 -0.04 -0.10 -0.04 4.32 4.21 2batA1 THR 242 HG23 0.02 0.15 -0.33 -0.04 1.22 1.03 2batA1 ASP 243 H 0.22 0.81 0.35 -0.55 8.40 9.24 2batA1 ASP 243 HA -0.12 0.37 0.63 -0.75 4.63 4.76 2batA1 ASP 243 HB2 -0.90 -0.01 -0.19 -0.04 2.71 1.57 2batA1 ASP 243 HB3 -0.23 -0.02 0.09 -0.04 2.70 2.50 2batA1 GLY 244 H -0.02 0.81 0.25 -0.55 8.43 8.93 2batA1 GLY 244 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 2batA1 GLY 244 HA3 0.04 -0.04 0.91 -0.51 4.01 4.41 2batA1 SER 245 H -0.03 0.34 0.14 -0.55 8.46 8.37 2batA1 SER 245 HA -0.04 0.07 0.56 -0.75 4.49 4.33 2batA1 SER 245 HB2 -0.11 0.03 0.03 -0.04 3.95 3.86 2batA1 SER 245 HB3 -0.22 -0.00 -0.34 -0.04 3.93 3.33 2batA1 ALA 246 H -0.03 0.09 0.05 -0.55 8.40 7.97 2batA1 ALA 246 HA 0.13 0.13 0.37 -0.75 4.34 4.22 2batA1 ALA 246 HB3 0.03 -0.00 0.02 -0.04 1.41 1.41 2batA1 SER 247 H -0.10 0.08 -0.20 -0.55 8.46 7.69 2batA1 SER 247 HA -0.22 0.14 0.57 -0.75 4.49 4.21 2batA1 SER 247 HB2 -0.01 -0.06 0.18 -0.04 3.95 4.01 2batA1 SER 247 HB3 0.09 0.03 0.14 -0.04 3.93 4.15 2batA1 GLY 248 H -0.92 0.48 -0.18 -0.55 8.43 7.27 2batA1 GLY 248 HA2 -1.50 0.04 0.17 -0.51 4.01 2.21 2batA1 GLY 248 HA3 -0.58 0.08 0.48 -0.51 4.01 3.48 2batA1 ARG 249 H -0.67 0.08 0.13 -0.55 8.46 7.45 2batA1 ARG 249 HA -0.36 0.17 0.53 -0.75 4.34 3.94 2batA1 ARG 249 HB2 -0.17 -0.01 0.13 -0.04 1.90 1.81 2batA1 ARG 249 HB3 -0.15 -0.05 0.13 -0.04 1.80 1.69 2batA1 ARG 249 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2batA1 ARG 249 HG3 0.03 0.08 0.14 -0.04 1.67 1.88 2batA1 ARG 249 HD2 0.08 0.04 0.02 -0.04 3.22 3.33 2batA1 ARG 249 HD3 0.15 0.00 0.04 -0.04 3.22 3.37 2batA1 ALA 250 H 0.07 0.30 0.26 -0.55 8.40 8.48 2batA1 ALA 250 HA 0.02 0.02 0.88 -0.75 4.34 4.52 2batA1 ALA 250 HB3 0.06 0.07 -0.17 -0.04 1.41 1.33 2batA1 ASP 251 H 0.14 0.75 0.39 -0.55 8.40 9.12 2batA1 ASP 251 HA 0.10 0.14 0.93 -0.75 4.63 5.05 2batA1 ASP 251 HB2 0.17 -0.02 0.04 -0.04 2.71 2.86 2batA1 ASP 251 HB3 0.44 0.01 0.23 -0.04 2.70 3.34 2batA1 THR 252 H 0.07 0.23 0.24 -0.55 8.28 8.28 2batA1 THR 252 HA 0.20 0.29 1.02 -0.75 4.39 5.15 2batA1 THR 252 HB 0.05 -0.02 0.08 -0.04 4.32 4.38 2batA1 THR 252 HG23 0.04 0.00 -0.25 -0.04 1.22 0.96 2batA1 ARG 253 H 0.16 0.62 0.38 -0.55 8.46 9.06 2batA1 ARG 253 HA -0.09 0.23 0.99 -0.75 4.34 4.72 2batA1 ARG 253 HB2 -0.27 -0.06 -0.10 -0.04 1.90 1.42 2batA1 ARG 253 HB3 -0.29 0.05 -0.07 -0.04 1.80 1.45 2batA1 ARG 253 HG2 -0.56 -0.08 -0.35 -0.04 1.67 0.63 2batA1 ARG 253 HG3 -1.88 -0.03 -0.14 -0.04 1.67 -0.42 2batA1 ARG 253 HD2 -0.36 0.05 -0.17 -0.04 3.22 2.70 2batA1 ARG 253 HD3 -0.48 -0.01 -0.22 -0.04 3.22 2.46 2batA1 ILE 254 H -0.01 0.79 0.34 -0.55 8.25 8.82 2batA1 ILE 254 HA -0.05 0.14 0.89 -0.75 4.18 4.41 2batA1 ILE 254 HB 0.03 0.08 0.08 -0.04 1.89 2.04 2batA1 ILE 254 HG12 -0.03 -0.02 -0.17 -0.04 1.49 1.23 2batA1 ILE 254 HG13 -0.04 -0.02 -0.11 -0.04 1.21 1.00 2batA1 ILE 254 HG23 -0.29 -0.01 -0.25 -0.04 0.93 0.34 2batA1 ILE 254 HD13 0.01 -0.02 -0.32 -0.04 0.88 0.50 2batA1 LEU 255 H -0.08 0.57 0.31 -0.55 8.37 8.62 2batA1 LEU 255 HA 0.00 0.22 1.06 -0.75 4.35 4.88 2batA1 LEU 255 HB2 -0.01 -0.09 -0.04 -0.04 1.64 1.46 2batA1 LEU 255 HB3 -0.06 0.06 -0.02 -0.04 1.64 1.58 2batA1 LEU 255 HG 0.15 -0.02 -0.14 -0.04 1.64 1.59 2batA1 LEU 255 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 2batA1 LEU 255 HD23 0.02 -0.03 -0.33 -0.04 0.89 0.52 2batA1 PHE 256 H 0.15 0.58 0.28 -0.55 8.34 8.79 2batA1 PHE 256 HA -0.05 0.23 0.80 -0.75 4.62 4.84 2batA1 PHE 256 HB2 -0.28 -0.03 0.04 -0.04 3.15 2.85 2batA1 PHE 256 HB3 -0.10 0.01 -0.10 -0.04 3.06 2.83 2batA1 PHE 256 HD2 -0.03 0.01 -0.23 -0.04 7.28 6.99 2batA1 PHE 256 HE2 0.05 0.02 -0.21 -0.04 7.38 7.20 2batA1 PHE 256 HZ 0.08 -0.02 -0.26 -0.04 7.32 7.07 2batA1 ILE 257 H -0.00 0.65 0.26 -0.55 8.25 8.61 2batA1 ILE 257 HA -0.08 0.15 1.04 -0.75 4.18 4.55 2batA1 ILE 257 HB -0.23 0.03 -0.47 -0.04 1.89 1.19 2batA1 ILE 257 HG12 -0.03 -0.08 -0.26 -0.04 1.49 1.08 2batA1 ILE 257 HG13 -0.11 -0.02 -0.72 -0.04 1.21 0.31 2batA1 ILE 257 HG23 -0.06 0.02 -0.42 -0.04 0.93 0.43 2batA1 ILE 257 HD13 0.02 0.03 -0.38 -0.04 0.88 0.51 2batA1 GLU 258 H -0.09 0.60 0.20 -0.55 8.60 8.77 2batA1 GLU 258 HA -0.12 0.27 1.00 -0.75 4.29 4.68 2batA1 GLU 258 HB2 -0.06 0.04 0.12 -0.04 2.09 2.15 2batA1 GLU 258 HB3 -0.07 0.03 0.02 -0.04 1.99 1.92 2batA1 GLU 258 HG2 -0.05 0.07 -0.23 -0.04 2.34 2.08 2batA1 GLU 258 HG3 -0.02 -0.13 -0.31 -0.04 2.34 1.84 2batA1 GLU 259 H -0.31 0.25 0.12 -0.55 8.60 8.11 2batA1 GLU 259 HA -1.39 -0.00 0.25 -0.75 4.29 2.39 2batA1 GLU 259 HB2 -0.15 0.09 -0.28 -0.04 2.09 1.71 2batA1 GLU 259 HB3 -0.19 0.04 0.18 -0.04 1.99 1.98 2batA1 GLU 259 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 2batA1 GLU 259 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.24 2batA1 GLY 260 H -0.31 0.07 -0.48 -0.55 8.43 7.16 2batA1 GLY 260 HA2 0.07 -0.06 0.06 -0.51 4.01 3.56 2batA1 GLY 260 HA3 0.03 0.16 0.47 -0.51 4.01 4.17 2batA1 LYS 261 H -0.13 0.55 -0.52 -0.55 8.42 7.76 2batA1 LYS 261 HA -0.11 0.07 0.48 -0.75 4.32 4.00 2batA1 LYS 261 HB2 -0.05 0.04 -0.01 -0.04 1.87 1.81 2batA1 LYS 261 HB3 -0.08 0.15 0.11 -0.04 1.79 1.93 2batA1 LYS 261 HG2 -0.04 -0.04 -0.04 -0.04 1.46 1.30 2batA1 LYS 261 HG3 -0.07 0.04 -0.29 -0.04 1.46 1.09 2batA1 LYS 261 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2batA1 LYS 261 HD3 -0.07 -0.05 0.05 -0.04 1.68 1.56 2batA1 LYS 261 HE2 -0.02 0.08 0.03 -0.04 2.99 3.03 2batA1 LYS 261 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.91 2batA1 ILE 262 H -0.25 0.14 0.11 -0.55 8.25 7.70 2batA1 ILE 262 HA -0.22 0.06 0.51 -0.75 4.18 3.77 2batA1 ILE 262 HB -0.19 0.00 0.15 -0.04 1.89 1.81 2batA1 ILE 262 HG12 -0.67 -0.01 -0.11 -0.04 1.49 0.67 2batA1 ILE 262 HG13 -0.73 0.00 0.00 -0.04 1.21 0.45 2batA1 ILE 262 HG23 -0.14 -0.00 -0.15 -0.04 0.93 0.60 2batA1 ILE 262 HD13 -0.35 0.01 -0.11 -0.04 0.88 0.39 2batA1 VAL 263 H -0.07 0.60 0.51 -0.55 8.24 8.72 2batA1 VAL 263 HA -0.07 0.21 0.99 -0.75 4.13 4.51 2batA1 VAL 263 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 2batA1 VAL 263 HG13 -0.05 0.03 -0.05 -0.04 0.97 0.87 2batA1 VAL 263 HG23 -0.02 -0.00 -0.22 -0.04 0.95 0.67 2batA1 HIS 264 H -0.05 0.34 0.19 -0.55 8.41 8.35 2batA1 HIS 264 HA -0.18 0.09 0.37 -0.75 4.63 4.15 2batA1 HIS 264 HB2 -0.65 0.16 -0.10 -0.04 3.26 2.63 2batA1 HIS 264 HB3 -0.75 -0.11 -0.11 -0.04 3.20 2.19 2batA1 HIS 264 HD2 -0.16 0.01 0.05 -0.04 6.97 6.82 2batA1 HIS 264 HE1 -0.04 0.01 0.05 -0.04 7.75 7.72 2batA1 ILE 265 H -0.49 0.36 0.17 -0.55 8.25 7.74 2batA1 ILE 265 HA 0.04 0.17 0.85 -0.75 4.18 4.49 2batA1 ILE 265 HB -0.19 -0.01 0.06 -0.04 1.89 1.71 2batA1 ILE 265 HG12 -0.08 0.07 -0.08 -0.04 1.49 1.36 2batA1 ILE 265 HG13 -0.13 -0.05 -0.34 -0.04 1.21 0.64 2batA1 ILE 265 HG23 -0.22 -0.00 -0.16 -0.04 0.93 0.51 2batA1 ILE 265 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 2batA1 SER 266 H 0.11 0.65 0.31 -0.55 8.46 8.98 2batA1 SER 266 HA 0.10 0.18 0.86 -0.75 4.49 4.89 2batA1 SER 266 HB2 0.24 -0.11 0.13 -0.04 3.95 4.17 2batA1 SER 266 HB3 0.13 0.08 0.12 -0.04 3.93 4.23 2batA1 PRO 267 HA -0.06 0.14 0.94 -0.51 4.44 4.95 2batA1 PRO 267 HB2 -0.03 0.12 0.11 -0.04 2.28 2.44 2batA1 PRO 267 HB3 -0.09 -0.03 0.13 -0.04 2.02 1.98 2batA1 PRO 267 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2batA1 PRO 267 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2batA1 PRO 267 HD2 0.03 0.12 0.27 -0.04 3.68 4.06 2batA1 PRO 267 HD3 -0.05 0.12 0.05 -0.04 3.65 3.72 2batA1 LEU 268 H -0.00 0.42 0.27 -0.55 8.37 8.51 2batA1 LEU 268 HA 0.02 -0.01 0.38 -0.75 4.35 3.98 2batA1 LEU 268 HB2 0.02 -0.03 0.01 -0.04 1.64 1.61 2batA1 LEU 268 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 2batA1 LEU 268 HG 0.04 0.13 -0.29 -0.04 1.64 1.48 2batA1 LEU 268 HD13 0.02 -0.06 -0.05 -0.04 0.93 0.80 2batA1 LEU 268 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.69 2batA1 ALA 269 H 0.03 0.16 0.08 -0.55 8.40 8.12 2batA1 ALA 269 HA 0.03 0.19 0.77 -0.75 4.34 4.57 2batA1 ALA 269 HB3 0.03 0.04 -0.03 -0.04 1.41 1.40 2batA1 GLY 270 H 0.03 0.11 0.17 -0.55 8.43 8.19 2batA1 GLY 270 HA2 0.03 0.02 0.43 -0.51 4.01 3.98 2batA1 GLY 270 HA3 0.03 -0.09 0.76 -0.51 4.01 4.21 2batA1 SER 271 H 0.05 0.53 0.32 -0.55 8.46 8.82 2batA1 SER 271 HA 0.08 0.25 0.88 -0.75 4.49 4.95 2batA1 SER 271 HB2 0.09 0.12 0.20 -0.04 3.95 4.32 2batA1 SER 271 HB3 0.05 -0.11 0.07 -0.04 3.93 3.90 2batA1 ALA 272 H 0.06 0.07 -0.25 -0.55 8.40 7.74 2batA1 ALA 272 HA 0.23 0.02 0.24 -0.75 4.34 4.08 2batA1 ALA 272 HB3 -0.06 0.02 -0.05 -0.04 1.41 1.28 2batA1 GLN 273 H 0.36 0.04 0.14 -0.55 8.47 8.47 2batA1 GLN 273 HA 0.25 0.31 0.81 -0.75 4.36 4.97 2batA1 GLN 273 HB2 0.24 -0.11 -0.01 -0.04 2.15 2.22 2batA1 GLN 273 HB3 0.35 -0.03 0.01 -0.04 2.02 2.31 2batA1 GLN 273 HG2 0.16 0.16 -0.06 -0.04 2.40 2.61 2batA1 GLN 273 HG3 -0.03 -0.06 0.03 -0.04 2.39 2.29 2batA1 GLN 273 HE21 0.09 -0.05 -0.04 -0.04 6.97 6.93 2batA1 GLN 273 HE22 0.12 0.19 -0.19 -0.04 7.69 7.76 2batA1 HIS 274 H 0.29 0.23 0.06 -0.55 8.41 8.44 2batA1 HIS 274 HA 0.17 0.17 0.44 -0.75 4.63 4.65 2batA1 HIS 274 HB2 0.47 -0.02 -0.13 -0.04 3.26 3.55 2batA1 HIS 274 HB3 0.23 -0.17 0.11 -0.04 3.20 3.33 2batA1 HIS 274 HD2 0.02 0.01 0.11 -0.04 6.97 7.08 2batA1 HIS 274 HE1 0.04 0.11 0.06 -0.04 7.75 7.92 2batA1 VAL 275 H -0.23 0.27 -0.03 -0.55 8.24 7.70 2batA1 VAL 275 HA -0.02 0.19 0.68 -0.75 4.13 4.23 2batA1 VAL 275 HB -0.02 -0.02 -0.05 -0.04 2.12 1.98 2batA1 VAL 275 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 2batA1 VAL 275 HG23 -0.01 -0.02 -0.41 -0.04 0.95 0.47 2batA1 GLU 276 H -0.01 0.48 0.25 -0.55 8.60 8.77 2batA1 GLU 276 HA -0.03 0.14 0.51 -0.75 4.29 4.15 2batA1 GLU 276 HB2 0.03 0.04 -0.02 -0.04 2.09 2.10 2batA1 GLU 276 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 2batA1 GLU 276 HG2 -0.09 0.08 -0.00 -0.04 2.34 2.29 2batA1 GLU 276 HG3 -0.19 -0.10 -0.37 -0.04 2.34 1.63 2batA1 GLU 277 H 0.02 0.16 -0.01 -0.55 8.60 8.23 2batA1 GLU 277 HA 0.02 0.12 0.33 -0.75 4.29 4.01 2batA1 GLU 277 HB2 -0.05 -0.10 -0.22 -0.04 2.09 1.69 2batA1 GLU 277 HB3 -0.06 0.10 0.22 -0.04 1.99 2.21 2batA1 GLU 277 HG2 0.08 0.22 0.10 -0.04 2.34 2.69 2batA1 GLU 277 HG3 0.05 -0.12 0.10 -0.04 2.34 2.33 2batA1 CYS 278 H 0.01 -0.05 -0.16 -0.55 8.50 7.74 2batA1 CYS 278 HA 0.02 0.18 0.55 -0.75 4.58 4.57 2batA1 CYS 278 HB2 -0.00 -0.10 0.01 -0.04 2.97 2.84 2batA1 CYS 278 HB3 0.00 -0.01 -0.20 -0.04 2.97 2.72 2batA1 SER 279 H 0.07 0.67 0.41 -0.55 8.46 9.07 2batA1 SER 279 HA 0.11 0.03 0.79 -0.75 4.49 4.67 2batA1 SER 279 HB2 0.19 0.11 0.59 -0.04 3.95 4.80 2batA1 SER 279 HB3 0.25 -0.24 0.31 -0.04 3.93 4.20 2batA1 CYS 280 H 0.05 0.27 0.11 -0.55 8.50 8.38 2batA1 CYS 280 HA -0.04 0.32 1.23 -0.75 4.58 5.34 2batA1 CYS 280 HB2 -0.03 0.11 -0.01 -0.04 2.97 2.99 2batA1 CYS 280 HB3 -0.10 -0.05 -0.09 -0.04 2.97 2.69 2batA1 TYR 281 H -0.36 0.45 0.37 -0.55 8.29 8.20 2batA1 TYR 281 HA -0.19 0.17 0.80 -0.75 4.56 4.58 2batA1 TYR 281 HB2 -0.21 0.04 0.03 -0.04 3.06 2.88 2batA1 TYR 281 HB3 -0.10 0.05 -0.26 -0.04 2.98 2.63 2batA1 TYR 281 HD2 -0.04 0.10 -0.23 -0.04 7.15 6.95 2batA1 TYR 281 HE2 0.02 0.07 0.01 -0.04 6.85 6.91 2batA1 PRO 282 HA -0.20 0.09 0.68 -0.51 4.44 4.50 2batA1 PRO 282 HB2 -0.32 0.05 0.00 -0.04 2.28 1.97 2batA1 PRO 282 HB3 -0.89 0.02 0.06 -0.04 2.02 1.17 2batA1 PRO 282 HG2 -0.66 0.05 0.15 -0.04 2.03 1.53 2batA1 PRO 282 HG3 -2.53 0.02 0.10 -0.04 2.03 -0.42 2batA1 PRO 282 HD2 -0.36 0.09 0.27 -0.04 3.68 3.64 2batA1 PRO 282 HD3 -0.59 0.13 0.17 -0.04 3.65 3.31 2batA1 ARG 283 H -0.04 0.67 0.06 -0.55 8.46 8.60 2batA1 ARG 283 HA 0.08 0.16 0.75 -0.75 4.34 4.58 2batA1 ARG 283 HB2 -0.05 0.01 -0.27 -0.04 1.90 1.55 2batA1 ARG 283 HB3 -0.04 -0.08 -0.05 -0.04 1.80 1.59 2batA1 ARG 283 HG2 0.06 0.04 0.00 -0.04 1.67 1.73 2batA1 ARG 283 HG3 0.15 0.05 0.01 -0.04 1.67 1.84 2batA1 ARG 283 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2batA1 ARG 283 HD3 -0.05 -0.03 -0.08 -0.04 3.22 3.03 2batA1 TYR 284 H 0.22 0.20 -0.08 -0.55 8.29 8.08 2batA1 TYR 284 HA 0.05 -0.03 0.38 -0.75 4.56 4.20 2batA1 TYR 284 HB2 0.11 0.19 0.06 -0.04 3.06 3.37 2batA1 TYR 284 HB3 0.07 -0.02 0.05 -0.04 2.98 3.04 2batA1 TYR 284 HD2 0.08 0.01 -0.10 -0.04 7.15 7.10 2batA1 TYR 284 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.83 2batA1 PRO 285 HA -0.80 0.06 0.32 -0.51 4.44 3.51 2batA1 PRO 285 HB2 -0.36 -0.04 0.18 -0.04 2.28 2.02 2batA1 PRO 285 HB3 -0.94 0.04 0.09 -0.04 2.02 1.18 2batA1 PRO 285 HG2 -0.18 -0.02 -0.04 -0.04 2.03 1.74 2batA1 PRO 285 HG3 -0.21 0.01 0.07 -0.04 2.03 1.86 2batA1 PRO 285 HD2 -0.11 0.10 0.31 -0.04 3.68 3.93 2batA1 PRO 285 HD3 -0.22 0.09 0.20 -0.04 3.65 3.68 2batA1 GLY 286 H -0.07 0.62 -0.01 -0.55 8.43 8.43 2batA1 GLY 286 HA2 -0.03 0.11 1.04 -0.51 4.01 4.61 2batA1 GLY 286 HA3 -0.04 0.06 0.37 -0.51 4.01 3.88 2batA1 VAL 287 H -0.05 0.46 0.32 -0.55 8.24 8.41 2batA1 VAL 287 HA -0.15 0.18 0.80 -0.75 4.13 4.20 2batA1 VAL 287 HB -0.08 -0.05 0.00 -0.04 2.12 1.96 2batA1 VAL 287 HG13 -0.14 0.01 -0.20 -0.04 0.97 0.60 2batA1 VAL 287 HG23 -0.05 -0.01 -0.33 -0.04 0.95 0.52 2batA1 ARG 288 H -0.52 0.54 0.36 -0.55 8.46 8.29 2batA1 ARG 288 HA -0.17 0.22 1.04 -0.75 4.34 4.69 2batA1 ARG 288 HB2 -0.19 0.00 -0.06 -0.04 1.90 1.60 2batA1 ARG 288 HB3 -0.76 0.00 0.07 -0.04 1.80 1.08 2batA1 ARG 288 HG2 -0.26 -0.04 -0.10 -0.04 1.67 1.23 2batA1 ARG 288 HG3 -0.13 0.10 -0.06 -0.04 1.67 1.53 2batA1 ARG 288 HD2 0.31 0.00 -0.09 -0.04 3.22 3.40 2batA1 ARG 288 HD3 0.08 -0.00 -0.05 -0.04 3.22 3.21 2batA1 CYS 289 H -0.08 0.54 0.36 -0.55 8.50 8.77 2batA1 CYS 289 HA -0.07 0.39 1.14 -0.75 4.58 5.29 2batA1 CYS 289 HB2 -0.03 -0.08 -0.01 -0.04 2.97 2.81 2batA1 CYS 289 HB3 -0.01 -0.00 -0.20 -0.04 2.97 2.71 2batA1 ILE 290 H 0.11 0.63 0.40 -0.55 8.25 8.84 2batA1 ILE 290 HA 0.07 0.27 0.89 -0.75 4.18 4.66 2batA1 ILE 290 HB 0.20 -0.02 0.27 -0.04 1.89 2.30 2batA1 ILE 290 HG12 0.20 -0.08 -0.11 -0.04 1.49 1.46 2batA1 ILE 290 HG13 0.17 0.06 -0.04 -0.04 1.21 1.36 2batA1 ILE 290 HG23 0.04 0.02 -0.21 -0.04 0.93 0.75 2batA1 ILE 290 HD13 0.29 0.02 -0.33 -0.04 0.88 0.82 2batA1 CYS 291 H -0.01 0.43 0.09 -0.55 8.50 8.46 2batA1 CYS 291 HA 0.01 0.31 0.93 -0.75 4.58 5.08 2batA1 CYS 291 HB2 -0.03 -0.03 -0.03 -0.04 2.97 2.84 2batA1 CYS 291 HB3 -0.01 0.33 0.09 -0.04 2.97 3.34 2batA1 ARG 292 H 0.00 0.48 0.15 -0.55 8.46 8.54 2batA1 ARG 292 HA 0.02 0.23 0.84 -0.75 4.34 4.68 2batA1 ARG 292 HB2 -0.03 0.11 -0.14 -0.04 1.90 1.81 2batA1 ARG 292 HB3 0.01 -0.15 -0.10 -0.04 1.80 1.52 2batA1 ARG 292 HG2 0.09 -0.01 -0.54 -0.04 1.67 1.16 2batA1 ARG 292 HG3 0.03 0.05 -0.13 -0.04 1.67 1.58 2batA1 ARG 292 HD2 -0.05 -0.02 -0.40 -0.04 3.22 2.70 2batA1 ARG 292 HD3 0.03 -0.10 -0.22 -0.04 3.22 2.88 2batA1 ASP 293 H 0.09 0.39 0.07 -0.55 8.40 8.40 2batA1 ASP 293 HA 0.25 0.05 0.68 -0.75 4.63 4.86 2batA1 ASP 293 HB2 0.17 0.03 0.10 -0.04 2.71 2.97 2batA1 ASP 293 HB3 0.18 0.21 0.23 -0.04 2.70 3.28 2batA1 ASN 294 H 0.55 0.10 -0.08 -0.55 8.53 8.56 2batA1 ASN 294 HA 0.15 0.58 0.62 -0.75 4.76 5.35 2batA1 ASN 294 HB2 0.27 -0.08 -0.12 -0.04 2.88 2.90 2batA1 ASN 294 HB3 0.31 0.30 0.07 -0.04 2.79 3.42 2batA1 ASN 294 HD21 0.08 -0.09 -0.03 -0.04 7.03 6.95 2batA1 ASN 294 HD22 0.09 0.28 -0.25 -0.04 7.74 7.82 2batA1 TRP 295 H 0.22 -0.10 -0.20 -0.55 7.97 7.34 2batA1 TRP 295 HA -0.12 0.13 0.72 -0.75 4.62 4.59 2batA1 TRP 295 HB2 -0.59 0.06 -0.03 -0.04 3.23 2.63 2batA1 TRP 295 HB3 -0.14 -0.13 0.06 -0.04 3.23 2.98 2batA1 TRP 295 HD1 -0.07 0.03 -0.16 -0.04 7.22 6.98 2batA1 TRP 295 HE1 -0.03 0.02 -0.16 -0.04 10.20 9.99 2batA1 TRP 295 HE3 0.03 0.06 -0.21 -0.04 7.59 7.44 2batA1 TRP 295 HZ2 -0.00 0.01 -0.07 -0.04 7.44 7.33 2batA1 TRP 295 HZ3 0.06 0.11 -0.02 -0.04 7.13 7.24 2batA1 TRP 295 HH2 0.02 0.01 -0.04 -0.04 7.19 7.14 2batA1 LYS 296 H 0.02 0.03 -0.03 -0.55 8.42 7.88 2batA1 LYS 296 HA -0.18 0.20 0.76 -0.75 4.32 4.34 2batA1 LYS 296 HB2 -0.41 -0.01 0.01 -0.04 1.87 1.42 2batA1 LYS 296 HB3 -0.34 -0.02 0.11 -0.04 1.79 1.50 2batA1 LYS 296 HG2 -0.63 0.04 -0.07 -0.04 1.46 0.76 2batA1 LYS 296 HG3 -1.59 -0.03 -0.30 -0.04 1.46 -0.51 2batA1 LYS 296 HD2 -1.61 -0.01 -0.08 -0.04 1.69 -0.04 2batA1 LYS 296 HD3 -0.62 0.01 -0.03 -0.04 1.68 1.01 2batA1 LYS 296 HE2 -0.57 0.01 -0.05 -0.04 2.99 2.34 2batA1 LYS 296 HE3 -1.48 -0.01 -0.07 -0.04 2.99 1.38 2batA1 GLY 297 H 0.06 0.43 -0.15 -0.55 8.43 8.23 2batA1 GLY 297 HA2 -0.03 -0.13 1.01 -0.51 4.01 4.36 2batA1 GLY 297 HA3 0.09 -0.04 0.37 -0.51 4.01 3.92 2batA1 SER 298 H 0.00 -0.18 0.26 -0.55 8.46 7.99 2batA1 SER 298 HA 0.02 0.42 0.63 -0.75 4.49 4.81 2batA1 SER 298 HB2 -0.01 -0.21 0.13 -0.04 3.95 3.82 2batA1 SER 298 HB3 -0.00 -0.11 -0.09 -0.04 3.93 3.69 2batA1 ASN 299 H 0.04 -0.19 0.24 -0.55 8.53 8.07 2batA1 ASN 299 HA 0.04 0.08 0.77 -0.75 4.76 4.90 2batA1 ASN 299 HB2 0.14 0.06 0.12 -0.04 2.88 3.16 2batA1 ASN 299 HB3 0.03 0.14 0.15 -0.04 2.79 3.07 2batA1 ASN 299 HD21 -0.38 0.30 0.08 -0.04 7.03 6.99 2batA1 ASN 299 HD22 0.05 0.04 -0.04 -0.04 7.74 7.75 2batA1 ARG 300 H 0.06 0.07 0.16 -0.55 8.46 8.20 2batA1 ARG 300 HA 0.04 0.20 0.73 -0.75 4.34 4.56 2batA1 ARG 300 HB2 0.01 -0.10 0.01 -0.04 1.90 1.77 2batA1 ARG 300 HB3 -0.01 0.41 0.09 -0.04 1.80 2.26 2batA1 ARG 300 HG2 -0.01 0.08 -0.18 -0.04 1.67 1.52 2batA1 ARG 300 HG3 -0.02 -0.22 0.05 -0.04 1.67 1.44 2batA1 ARG 300 HD2 -0.11 0.06 -0.08 -0.04 3.22 3.05 2batA1 ARG 300 HD3 -0.05 -0.06 -0.14 -0.04 3.22 2.92 2batA1 PRO 301 HA -0.80 0.20 0.63 -0.51 4.44 3.95 2batA1 PRO 301 HB2 -0.16 -0.07 -0.20 -0.04 2.28 1.81 2batA1 PRO 301 HB3 -0.37 0.03 0.03 -0.04 2.02 1.67 2batA1 PRO 301 HG2 -0.07 0.18 -0.08 -0.04 2.03 2.02 2batA1 PRO 301 HG3 -0.32 -0.05 0.03 -0.04 2.03 1.65 2batA1 PRO 301 HD2 -0.06 0.14 -0.26 -0.04 3.68 3.46 2batA1 PRO 301 HD3 -0.02 0.20 0.12 -0.04 3.65 3.92 2batA1 VAL 302 H -0.18 0.61 0.27 -0.55 8.24 8.40 2batA1 VAL 302 HA 0.05 0.35 0.88 -0.75 4.13 4.66 2batA1 VAL 302 HB 0.02 -0.18 -0.08 -0.04 2.12 1.84 2batA1 VAL 302 HG13 0.27 0.00 -0.19 -0.04 0.97 1.01 2batA1 VAL 302 HG23 0.07 0.01 -0.43 -0.04 0.95 0.55 2batA1 VAL 303 H 0.01 0.55 0.32 -0.55 8.24 8.57 2batA1 VAL 303 HA -0.00 0.25 1.08 -0.75 4.13 4.70 2batA1 VAL 303 HB -0.02 -0.07 0.04 -0.04 2.12 2.03 2batA1 VAL 303 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 2batA1 VAL 303 HG23 -0.02 -0.00 -0.22 -0.04 0.95 0.67 2batA1 ASP 304 H 0.02 0.77 0.33 -0.55 8.40 8.97 2batA1 ASP 304 HA -0.01 0.19 1.01 -0.75 4.63 5.07 2batA1 ASP 304 HB2 0.04 -0.05 0.04 -0.04 2.71 2.70 2batA1 ASP 304 HB3 0.03 0.01 -0.12 -0.04 2.70 2.58 2batA1 ILE 305 H -0.02 0.46 0.25 -0.55 8.25 8.39 2batA1 ILE 305 HA 0.08 0.28 0.72 -0.75 4.18 4.50 2batA1 ILE 305 HB -0.03 -0.01 0.07 -0.04 1.89 1.89 2batA1 ILE 305 HG12 -0.02 0.06 -0.20 -0.04 1.49 1.29 2batA1 ILE 305 HG13 -0.01 -0.09 -0.53 -0.04 1.21 0.54 2batA1 ILE 305 HG23 0.07 -0.00 -0.30 -0.04 0.93 0.66 2batA1 ILE 305 HD13 -0.09 -0.00 -0.25 -0.04 0.88 0.49 2batA1 ASN 306 H 0.09 0.75 0.14 -0.55 8.53 8.97 2batA1 ASN 306 HA -0.00 0.12 0.65 -0.75 4.76 4.78 2batA1 ASN 306 HB2 -0.01 0.11 0.00 -0.04 2.88 2.95 2batA1 ASN 306 HB3 -0.02 -0.16 0.20 -0.04 2.79 2.77 2batA1 ASN 306 HD21 -0.07 0.04 -0.02 -0.04 7.03 6.94 2batA1 ASN 306 HD22 -0.04 0.08 -0.03 -0.04 7.74 7.71 2batA1 MET 307 H 0.01 0.36 0.19 -0.55 8.47 8.48 2batA1 MET 307 HA 0.28 0.08 0.21 -0.75 4.52 4.33 2batA1 MET 307 HB2 -0.00 0.15 0.15 -0.04 2.15 2.40 2batA1 MET 307 HB3 0.08 0.00 0.04 -0.04 2.03 2.11 2batA1 MET 307 HG2 0.06 0.01 0.02 -0.04 2.63 2.67 2batA1 MET 307 HG3 0.07 0.01 -0.09 -0.04 2.56 2.51 2batA1 MET 307 HE3 0.19 0.01 -0.10 -0.04 2.10 2.16 2batA1 GLU 308 H -0.12 -0.01 -0.29 -0.55 8.60 7.63 2batA1 GLU 308 HA -0.27 0.20 0.60 -0.75 4.29 4.06 2batA1 GLU 308 HB2 -0.14 -0.05 0.04 -0.04 2.09 1.90 2batA1 GLU 308 HB3 -0.15 0.04 0.02 -0.04 1.99 1.86 2batA1 GLU 308 HG2 -0.10 0.05 -0.02 -0.04 2.34 2.23 2batA1 GLU 308 HG3 -0.11 -0.07 -0.07 -0.04 2.34 2.05 2batA1 ASP 309 H -0.23 0.00 -0.05 -0.55 8.40 7.57 2batA1 ASP 309 HA -0.35 0.30 0.97 -0.75 4.63 4.79 2batA1 ASP 309 HB2 -0.12 -0.17 -0.11 -0.04 2.71 2.27 2batA1 ASP 309 HB3 -0.14 0.06 0.13 -0.04 2.70 2.72 2batA1 TYR 310 H -0.33 0.41 -0.07 -0.55 8.29 7.76 2batA1 TYR 310 HA -0.45 0.07 0.19 -0.75 4.56 3.61 2batA1 TYR 310 HB2 -0.63 0.22 0.09 -0.04 3.06 2.70 2batA1 TYR 310 HB3 -0.79 -0.07 0.05 -0.04 2.98 2.13 2batA1 TYR 310 HD2 -1.53 0.01 -0.15 -0.04 7.15 5.44 2batA1 TYR 310 HE2 -0.38 -0.01 -0.09 -0.04 6.85 6.33 2batA1 SER 311 H -0.04 -0.12 -0.35 -0.55 8.46 7.40 2batA1 SER 311 HA 0.03 0.12 0.35 -0.75 4.49 4.24 2batA1 SER 311 HB2 0.01 -0.03 -0.18 -0.04 3.95 3.71 2batA1 SER 311 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 2batA1 ILE 312 H 0.05 0.22 0.24 -0.55 8.25 8.22 2batA1 ILE 312 HA 0.06 0.28 1.01 -0.75 4.18 4.77 2batA1 ILE 312 HB 0.05 0.03 0.10 -0.04 1.89 2.03 2batA1 ILE 312 HG12 0.10 0.07 -0.09 -0.04 1.49 1.54 2batA1 ILE 312 HG13 0.07 0.02 -0.24 -0.04 1.21 1.02 2batA1 ILE 312 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.88 2batA1 ILE 312 HD13 0.15 0.01 -0.29 -0.04 0.88 0.71 2batA1 ASP 313 H 0.03 0.58 0.42 -0.55 8.40 8.88 2batA1 ASP 313 HA 0.03 0.08 0.55 -0.75 4.63 4.54 2batA1 ASP 313 HB2 0.03 0.02 -0.12 -0.04 2.71 2.60 2batA1 ASP 313 HB3 0.03 -0.03 0.03 -0.04 2.70 2.69 2batA1 SER 314 H 0.03 0.20 0.31 -0.55 8.46 8.45 2batA1 SER 314 HA 0.01 0.19 0.74 -0.75 4.49 4.68 2batA1 SER 314 HB2 -0.02 0.12 0.25 -0.04 3.95 4.26 2batA1 SER 314 HB3 0.01 0.02 -0.08 -0.04 3.93 3.84 2batA1 SER 315 H -0.03 0.47 0.36 -0.55 8.46 8.71 2batA1 SER 315 HA 0.09 0.13 0.70 -0.75 4.49 4.65 2batA1 SER 315 HB2 -0.02 0.25 0.35 -0.04 3.95 4.50 2batA1 SER 315 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2batA1 TYR 316 H 0.13 0.74 0.14 -0.55 8.29 8.74 2batA1 TYR 316 HA -0.01 0.14 0.72 -0.75 4.56 4.66 2batA1 TYR 316 HB2 -0.05 -0.12 -0.43 -0.04 3.06 2.41 2batA1 TYR 316 HB3 -0.04 0.04 -0.13 -0.04 2.98 2.80 2batA1 TYR 316 HD2 -0.02 -0.00 -0.68 -0.04 7.15 6.41 2batA1 TYR 316 HE2 0.01 0.12 -0.19 -0.04 6.85 6.75 2batA1 VAL 317 H 0.07 0.47 0.15 -0.55 8.24 8.38 2batA1 VAL 317 HA -0.14 0.11 0.67 -0.75 4.13 4.01 2batA1 VAL 317 HB 0.06 -0.02 0.02 -0.04 2.12 2.13 2batA1 VAL 317 HG13 0.20 0.03 -0.07 -0.04 0.97 1.09 2batA1 VAL 317 HG23 0.04 0.07 0.13 -0.04 0.95 1.15 2batA1 CYS 318 H -0.27 0.26 0.12 -0.55 8.50 8.07 2batA1 CYS 318 HA -0.10 -0.17 0.24 -0.75 4.58 3.81 2batA1 CYS 318 HB2 -0.17 0.16 -0.37 -0.04 2.97 2.54 2batA1 CYS 318 HB3 -0.11 0.06 -0.71 -0.04 2.97 2.17 2batA1 SER 319 H -0.02 0.35 -0.08 -0.55 8.46 8.17 2batA1 SER 319 HA -0.02 0.10 0.32 -0.75 4.49 4.14 2batA1 SER 319 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 2batA1 SER 319 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 2batA1 GLY 320 H -0.03 0.66 -0.11 -0.55 8.43 8.41 2batA1 GLY 320 HA2 -0.03 0.02 0.57 -0.51 4.01 4.06 2batA1 GLY 320 HA3 -0.03 0.20 0.20 -0.51 4.01 3.87 2batA1 LEU 321 H -0.00 0.01 -0.19 -0.55 8.37 7.65 2batA1 LEU 321 HA -0.01 0.08 0.45 -0.75 4.35 4.12 2batA1 LEU 321 HB2 0.09 -0.08 -0.05 -0.04 1.64 1.56 2batA1 LEU 321 HB3 0.16 0.05 -0.17 -0.04 1.64 1.65 2batA1 LEU 321 HG -0.06 -0.03 0.01 -0.04 1.64 1.52 2batA1 LEU 321 HD13 -0.30 0.00 -0.15 -0.04 0.93 0.45 2batA1 LEU 321 HD23 -0.10 0.02 0.01 -0.04 0.89 0.78 2batA1 VAL 322 H 0.01 0.01 -0.32 -0.55 8.24 7.40 2batA1 VAL 322 HA -0.01 -0.19 0.38 -0.75 4.13 3.56 2batA1 VAL 322 HB -0.00 0.18 -0.93 -0.04 2.12 1.33 2batA1 VAL 322 HG13 -0.00 0.05 -0.22 -0.04 0.97 0.75 2batA1 VAL 322 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.67 2batA1 GLY 323 H -0.04 -0.02 0.13 -0.55 8.43 7.95 2batA1 GLY 323 HA2 -0.10 0.20 0.47 -0.51 4.01 4.06 2batA1 GLY 323 HA3 -0.15 -0.01 0.34 -0.51 4.01 3.68 2batA1 ASP 324 H -0.01 0.30 0.01 -0.55 8.40 8.15 2batA1 ASP 324 HA -0.02 0.09 0.73 -0.75 4.63 4.68 2batA1 ASP 324 HB2 0.02 -0.14 -0.08 -0.04 2.71 2.46 2batA1 ASP 324 HB3 0.02 0.14 0.11 -0.04 2.70 2.93 2batA1 THR 325 H 0.02 0.20 0.05 -0.55 8.28 8.00 2batA1 THR 325 HA 0.01 0.10 0.28 -0.75 4.39 4.03 2batA1 THR 325 HB 0.05 -0.07 -0.12 -0.04 4.32 4.14 2batA1 THR 325 HG23 0.04 0.01 -0.55 -0.04 1.22 0.68 2batA1 PRO 326 HA 0.02 0.35 0.44 -0.51 4.44 4.74 2batA1 PRO 326 HB2 0.02 0.11 0.01 -0.04 2.28 2.37 2batA1 PRO 326 HB3 0.01 -0.05 0.15 -0.04 2.02 2.09 2batA1 PRO 326 HG2 0.03 -0.06 0.05 -0.04 2.03 2.01 2batA1 PRO 326 HG3 0.03 0.02 0.09 -0.04 2.03 2.12 2batA1 PRO 326 HD2 0.04 0.36 0.23 -0.04 3.68 4.26 2batA1 PRO 326 HD3 0.04 -0.00 0.09 -0.04 3.65 3.74 2batA1 ARG 327 H 0.01 0.55 0.31 -0.55 8.46 8.77 2batA1 ARG 327 HA -0.00 0.06 0.43 -0.75 4.34 4.08 2batA1 ARG 327 HB2 -0.00 0.42 -0.24 -0.04 1.90 2.04 2batA1 ARG 327 HB3 0.00 -0.08 0.03 -0.04 1.80 1.71 2batA1 ARG 327 HG2 -0.01 -0.32 -0.01 -0.04 1.67 1.30 2batA1 ARG 327 HG3 -0.01 0.09 -0.02 -0.04 1.67 1.69 2batA1 ARG 327 HD2 -0.00 -0.22 -0.08 -0.04 3.22 2.87 2batA1 ARG 327 HD3 0.00 0.10 0.03 -0.04 3.22 3.31 2batA1 ASN 328 H -0.01 0.12 0.04 -0.55 8.53 8.13 2batA1 ASN 328 HA -0.01 0.15 0.56 -0.75 4.76 4.70 2batA1 ASN 328 HB2 -0.02 -0.04 0.08 -0.04 2.88 2.86 2batA1 ASN 328 HB3 -0.02 0.11 -0.20 -0.04 2.79 2.64 2batA1 ASN 328 HD21 -0.02 -0.10 0.04 -0.04 7.03 6.91 2batA1 ASN 328 HD22 -0.03 0.45 0.16 -0.04 7.74 8.28 2batA1 ASP 329 H -0.01 0.14 -0.07 -0.55 8.40 7.91 2batA1 ASP 329 HA -0.01 0.08 0.25 -0.75 4.63 4.19 2batA1 ASP 329 HB2 -0.01 -0.06 0.14 -0.04 2.71 2.74 2batA1 ASP 329 HB3 -0.01 0.23 0.40 -0.04 2.70 3.28 2batA1 ASP 330 H -0.02 0.18 0.11 -0.55 8.40 8.12 2batA1 ASP 330 HA -0.03 0.18 0.22 -0.75 4.63 4.25 2batA1 ASP 330 HB2 -0.05 -0.04 0.04 -0.04 2.71 2.62 2batA1 ASP 330 HB3 -0.06 0.05 0.09 -0.04 2.70 2.75 2batA1 ARG 331 H -0.03 -0.01 -0.42 -0.55 8.46 7.46 2batA1 ARG 331 HA -0.03 0.10 0.55 -0.75 4.34 4.21 2batA1 ARG 331 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.84 2batA1 ARG 331 HB3 -0.02 0.03 0.02 -0.04 1.80 1.79 2batA1 ARG 331 HG2 -0.02 0.03 0.01 -0.04 1.67 1.64 2batA1 ARG 331 HG3 -0.03 0.00 0.05 -0.04 1.67 1.66 2batA1 ARG 331 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.14 2batA1 ARG 331 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2batA1 SER 332 H -0.02 0.10 -0.16 -0.55 8.46 7.83 2batA1 SER 332 HA -0.03 0.19 0.69 -0.75 4.49 4.58 2batA1 SER 332 HB2 -0.02 -0.01 0.17 -0.04 3.95 4.05 2batA1 SER 332 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.82 2batA1 SER 333 H -0.03 0.33 -0.30 -0.55 8.46 7.92 2batA1 SER 333 HA -0.03 0.09 0.96 -0.75 4.49 4.76 2batA1 SER 333 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.85 2batA1 SER 333 HB3 -0.02 -0.16 -0.19 -0.04 3.93 3.52 2batA1 ASN 334 H -0.04 0.18 0.20 -0.55 8.53 8.33 2batA1 ASN 334 HA -0.04 0.23 0.92 -0.75 4.76 5.11 2batA1 ASN 334 HB2 -0.05 -0.04 -0.09 -0.04 2.88 2.66 2batA1 ASN 334 HB3 -0.05 -0.05 -0.01 -0.04 2.79 2.64 2batA1 ASN 334 HD21 -0.04 0.01 -0.28 -0.04 7.03 6.69 2batA1 ASN 334 HD22 -0.04 -0.02 -0.28 -0.04 7.74 7.36 2batA1 SER 335 H -0.05 0.39 0.23 -0.55 8.46 8.49 2batA1 SER 335 HA -0.08 0.04 0.64 -0.75 4.49 4.34 2batA1 SER 335 HB2 -0.02 0.03 -0.05 -0.04 3.95 3.87 2batA1 SER 335 HB3 -0.04 0.30 -0.05 -0.04 3.93 4.11 2batA1 ASN 336 H -0.10 0.17 0.08 -0.55 8.53 8.13 2batA1 ASN 336 HA -0.06 0.23 0.98 -0.75 4.76 5.15 2batA1 ASN 336 HB2 -0.06 0.06 0.20 -0.04 2.88 3.03 2batA1 ASN 336 HB3 -0.07 0.06 -0.03 -0.04 2.79 2.70 2batA1 ASN 336 HD21 -0.08 0.01 -0.00 -0.04 7.03 6.91 2batA1 ASN 336 HD22 -0.06 0.07 0.03 -0.04 7.74 7.73 2batA1 CYS 337 H -0.06 0.19 -0.22 -0.55 8.50 7.87 2batA1 CYS 337 HA -0.06 0.14 -0.04 -0.75 4.58 3.87 2batA1 CYS 337 HB2 -0.09 0.14 0.12 -0.04 2.97 3.10 2batA1 CYS 337 HB3 -0.15 0.04 0.10 -0.04 2.97 2.91 2batA1 ARG 338 H -0.06 0.00 -0.66 -0.55 8.46 7.18 2batA1 ARG 338 HA 0.05 0.19 1.09 -0.75 4.34 4.91 2batA1 ARG 338 HB2 -0.05 0.00 0.07 -0.04 1.90 1.88 2batA1 ARG 338 HB3 -0.02 0.01 0.01 -0.04 1.80 1.75 2batA1 ARG 338 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.58 2batA1 ARG 338 HG3 -0.04 -0.02 -0.28 -0.04 1.67 1.30 2batA1 ARG 338 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2batA1 ARG 338 HD3 -0.04 0.11 0.05 -0.04 3.22 3.30 2batA1 ASN 339 H -0.18 -0.01 0.01 -0.55 8.53 7.80 2batA1 ASN 339 HA -0.21 0.34 0.79 -0.75 4.76 4.92 2batA1 ASN 339 HB2 -0.20 0.06 -0.11 -0.04 2.88 2.59 2batA1 ASN 339 HB3 -0.17 0.07 0.06 -0.04 2.79 2.70 2batA1 ASN 339 HD21 -0.05 -0.01 -0.13 -0.04 7.03 6.80 2batA1 ASN 339 HD22 -0.05 0.17 -0.24 -0.04 7.74 7.58 2batA1 PRO 340 HA -0.71 0.02 0.54 -0.51 4.44 3.78 2batA1 PRO 340 HB2 -0.21 0.22 -0.18 -0.04 2.28 2.07 2batA1 PRO 340 HB3 -0.11 -0.05 -0.10 -0.04 2.02 1.72 2batA1 PRO 340 HG2 -0.26 0.06 0.06 -0.04 2.03 1.86 2batA1 PRO 340 HG3 -0.21 0.01 0.02 -0.04 2.03 1.81 2batA1 PRO 340 HD2 -0.21 0.14 0.21 -0.04 3.68 3.78 2batA1 PRO 340 HD3 -0.19 0.12 0.10 -0.04 3.65 3.63 2batA1 ASN 341 H -0.19 0.02 0.27 -0.55 8.53 8.09 2batA1 ASN 341 HA -0.15 0.10 0.31 -0.75 4.76 4.26 2batA1 ASN 341 HB2 -0.08 0.03 0.14 -0.04 2.88 2.93 2batA1 ASN 341 HB3 -0.10 0.09 0.25 -0.04 2.79 2.99 2batA1 ASN 341 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 2batA1 ASN 341 HD22 -0.04 0.44 0.21 -0.04 7.74 8.31 2batA1 ASN 342 H -0.14 0.25 -0.21 -0.55 8.53 7.88 2batA1 ASN 342 HA -0.13 0.14 0.26 -0.75 4.76 4.27 2batA1 ASN 342 HB2 -0.13 0.06 -0.47 -0.04 2.88 2.31 2batA1 ASN 342 HB3 -0.09 -0.01 0.18 -0.04 2.79 2.82 2batA1 ASN 342 HD21 -0.22 -0.05 -0.03 -0.04 7.03 6.69 2batA1 ASN 342 HD22 -0.18 0.08 -0.10 -0.04 7.74 7.50 2batA1 GLU 343 H -0.06 -0.02 -0.42 -0.55 8.60 7.54 2batA1 GLU 343 HA -0.04 0.15 0.68 -0.75 4.29 4.33 2batA1 GLU 343 HB2 -0.04 -0.11 0.09 -0.04 2.09 1.99 2batA1 GLU 343 HB3 -0.03 0.01 -0.05 -0.04 1.99 1.88 2batA1 GLU 343 HG2 -0.03 0.09 0.05 -0.04 2.34 2.41 2batA1 GLU 343 HG3 -0.04 0.07 -0.09 -0.04 2.34 2.24 2batA1 ARG 344 H -0.02 0.15 -0.03 -0.55 8.46 8.00 2batA1 ARG 344 HA -0.01 -0.04 0.20 -0.75 4.34 3.74 2batA1 ARG 344 HB2 -0.00 0.00 -0.53 -0.04 1.90 1.33 2batA1 ARG 344 HB3 0.01 0.08 -0.08 -0.04 1.80 1.77 2batA1 ARG 344 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.59 2batA1 ARG 344 HG3 -0.01 -0.11 -0.13 -0.04 1.67 1.38 2batA1 ARG 344 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 2batA1 ARG 344 HD3 -0.00 0.17 -0.32 -0.04 3.22 3.03 2batA1 GLY 345 H -0.03 -0.04 -0.55 -0.55 8.43 7.26 2batA1 GLY 345 HA2 -0.00 -0.04 -0.42 -0.51 4.01 3.05 2batA1 GLY 345 HA3 -0.04 -0.16 -0.22 -0.51 4.01 3.08 2batA1 THR 346 H 0.03 -0.16 -0.14 -0.55 8.28 7.46 2batA1 THR 346 HA 0.09 0.21 0.42 -0.75 4.39 4.36 2batA1 THR 346 HB 0.04 -0.08 0.03 -0.04 4.32 4.27 2batA1 THR 346 HG23 0.06 -0.02 0.03 -0.04 1.22 1.25 2batA1 GLN 347 H 0.08 0.26 0.26 -0.55 8.47 8.52 2batA1 GLN 347 HA 0.08 -0.11 0.37 -0.75 4.36 3.94 2batA1 GLN 347 HB2 0.05 0.27 -0.11 -0.04 2.15 2.31 2batA1 GLN 347 HB3 0.06 -0.03 0.24 -0.04 2.02 2.25 2batA1 GLN 347 HG2 0.06 -0.04 0.07 -0.04 2.40 2.44 2batA1 GLN 347 HG3 0.05 -0.08 -0.05 -0.04 2.39 2.27 2batA1 GLN 347 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.89 2batA1 GLN 347 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.59 2batA1 GLY 348 H 0.08 0.16 0.28 -0.55 8.43 8.40 2batA1 GLY 348 HA2 0.05 0.34 0.43 -0.51 4.01 4.32 2batA1 GLY 348 HA3 0.06 -0.02 0.43 -0.51 4.01 3.97 2batA1 VAL 349 H 0.01 0.38 0.19 -0.55 8.24 8.27 2batA1 VAL 349 HA 0.05 -0.02 0.51 -0.75 4.13 3.91 2batA1 VAL 349 HB 0.10 0.16 -0.17 -0.04 2.12 2.17 2batA1 VAL 349 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.88 2batA1 VAL 349 HG23 0.21 0.00 -0.01 -0.04 0.95 1.12 2batA1 LYS 350 H -0.97 0.04 0.17 -0.55 8.42 7.11 2batA1 LYS 350 HA -0.19 0.09 0.65 -0.75 4.32 4.12 2batA1 LYS 350 HB2 -0.81 -0.04 0.21 -0.04 1.87 1.19 2batA1 LYS 350 HB3 -0.86 -0.20 0.26 -0.04 1.79 0.96 2batA1 LYS 350 HG2 -0.01 0.20 -0.01 -0.04 1.46 1.60 2batA1 LYS 350 HG3 -0.07 0.21 0.19 -0.04 1.46 1.76 2batA1 LYS 350 HD2 0.05 0.06 0.13 -0.04 1.69 1.89 2batA1 LYS 350 HD3 0.19 -0.15 0.04 -0.04 1.68 1.72 2batA1 LYS 350 HE2 0.25 0.04 -0.23 -0.04 2.99 3.00 2batA1 LYS 350 HE3 0.17 0.04 -0.00 -0.04 2.99 3.16 2batA1 GLY 351 H -0.01 0.31 0.26 -0.55 8.43 8.45 2batA1 GLY 351 HA2 0.11 0.05 0.78 -0.51 4.01 4.45 2batA1 GLY 351 HA3 -0.04 0.09 0.25 -0.51 4.01 3.81 2batA1 TRP 352 H -0.39 0.27 0.21 -0.55 7.97 7.50 2batA1 TRP 352 HA 0.05 0.22 0.89 -0.75 4.62 5.02 2batA1 TRP 352 HB2 0.05 -0.00 0.04 -0.04 3.23 3.28 2batA1 TRP 352 HB3 0.00 -0.04 -0.16 -0.04 3.23 2.99 2batA1 TRP 352 HD1 -0.08 -0.00 -0.35 -0.04 7.22 6.75 2batA1 TRP 352 HE1 -0.19 0.01 -0.12 -0.04 10.20 9.86 2batA1 TRP 352 HE3 0.16 0.05 -0.32 -0.04 7.59 7.43 2batA1 TRP 352 HZ2 -1.38 0.01 -0.26 -0.04 7.44 5.77 2batA1 TRP 352 HZ3 0.34 -0.02 -0.34 -0.04 7.13 7.07 2batA1 TRP 352 HH2 -0.56 -0.01 -0.31 -0.04 7.19 6.28 2batA1 ALA 353 H 0.40 0.45 0.27 -0.55 8.40 8.97 2batA1 ALA 353 HA -0.42 0.11 0.54 -0.75 4.34 3.81 2batA1 ALA 353 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 2batA1 PHE 354 H -0.04 0.60 0.37 -0.55 8.34 8.72 2batA1 PHE 354 HA 0.05 0.09 0.36 -0.75 4.62 4.36 2batA1 PHE 354 HB2 -0.66 0.00 0.15 -0.04 3.15 2.60 2batA1 PHE 354 HB3 -0.34 0.10 -0.02 -0.04 3.06 2.76 2batA1 PHE 354 HD2 0.21 0.12 -0.23 -0.04 7.28 7.34 2batA1 PHE 354 HE2 0.23 0.01 -0.15 -0.04 7.38 7.43 2batA1 PHE 354 HZ -0.31 -0.02 -0.09 -0.04 7.32 6.86 2batA1 ASP 355 H -0.02 0.15 0.12 -0.55 8.40 8.10 2batA1 ASP 355 HA -0.16 0.24 0.87 -0.75 4.63 4.82 2batA1 ASP 355 HB2 -0.98 0.11 -0.03 -0.04 2.71 1.77 2batA1 ASP 355 HB3 -1.65 -0.02 -0.00 -0.04 2.70 0.99 2batA1 ASN 356 H -0.04 0.72 -0.10 -0.55 8.53 8.56 2batA1 ASN 356 HA 0.09 0.10 0.60 -0.75 4.76 4.80 2batA1 ASN 356 HB2 0.31 0.11 -0.21 -0.04 2.88 3.05 2batA1 ASN 356 HB3 0.09 -0.08 -0.06 -0.04 2.79 2.70 2batA1 ASN 356 HD21 0.15 0.01 -0.03 -0.04 7.03 7.12 2batA1 ASN 356 HD22 0.14 -0.05 -0.04 -0.04 7.74 7.75 2batA1 GLY 357 H 0.03 0.20 0.03 -0.55 8.43 8.15 2batA1 GLY 357 HA2 0.06 0.09 0.36 -0.51 4.01 4.01 2batA1 GLY 357 HA3 0.06 -0.01 0.39 -0.51 4.01 3.95 2batA1 ASN 358 H 0.08 0.13 0.31 -0.55 8.53 8.50 2batA1 ASN 358 HA 0.28 0.25 0.71 -0.75 4.76 5.25 2batA1 ASN 358 HB2 0.06 -0.01 0.11 -0.04 2.88 3.00 2batA1 ASN 358 HB3 0.08 -0.06 0.18 -0.04 2.79 2.96 2batA1 ASN 358 HD21 0.07 0.06 -0.03 -0.04 7.03 7.08 2batA1 ASN 358 HD22 0.06 -0.03 0.04 -0.04 7.74 7.76 2batA1 ASP 359 H 0.06 0.58 0.17 -0.55 8.40 8.67 2batA1 ASP 359 HA -0.00 0.07 0.88 -0.75 4.63 4.83 2batA1 ASP 359 HB2 -0.08 0.18 0.10 -0.04 2.71 2.87 2batA1 ASP 359 HB3 -0.21 0.02 0.05 -0.04 2.70 2.52 2batA1 LEU 360 H -0.14 0.34 0.27 -0.55 8.37 8.29 2batA1 LEU 360 HA -0.06 0.29 1.00 -0.75 4.35 4.83 2batA1 LEU 360 HB2 0.18 -0.05 -0.46 -0.04 1.64 1.26 2batA1 LEU 360 HB3 -0.00 -0.10 0.04 -0.04 1.64 1.54 2batA1 LEU 360 HG -0.04 0.24 -0.14 -0.04 1.64 1.66 2batA1 LEU 360 HD13 0.34 0.01 -0.21 -0.04 0.93 1.02 2batA1 LEU 360 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2batA1 TRP 361 H -0.22 0.73 0.34 -0.55 7.97 8.28 2batA1 TRP 361 HA -0.15 0.25 0.91 -0.75 4.62 4.87 2batA1 TRP 361 HB2 -1.46 0.02 0.07 -0.04 3.23 1.82 2batA1 TRP 361 HB3 -0.14 0.01 -0.04 -0.04 3.23 3.01 2batA1 TRP 361 HD1 -0.44 0.02 -0.22 -0.04 7.22 6.53 2batA1 TRP 361 HE1 -0.02 0.01 -0.09 -0.04 10.20 10.06 2batA1 TRP 361 HE3 0.22 0.07 -0.18 -0.04 7.59 7.65 2batA1 TRP 361 HZ2 0.01 0.15 -0.17 -0.04 7.44 7.39 2batA1 TRP 361 HZ3 0.18 0.13 -0.17 -0.04 7.13 7.23 2batA1 TRP 361 HH2 0.08 0.18 -0.32 -0.04 7.19 7.08 2batA1 MET 362 H -0.12 0.48 0.33 -0.55 8.47 8.61 2batA1 MET 362 HA -1.16 0.05 0.51 -0.75 4.52 3.16 2batA1 MET 362 HB2 -0.63 0.16 0.12 -0.04 2.15 1.75 2batA1 MET 362 HB3 -0.39 0.02 0.03 -0.04 2.03 1.66 2batA1 MET 362 HG2 -0.25 -0.06 -0.47 -0.04 2.63 1.80 2batA1 MET 362 HG3 -0.84 -0.01 -0.27 -0.04 2.56 1.40 2batA1 MET 362 HE3 -0.32 0.04 -0.40 -0.04 2.10 1.38 2batA1 GLY 363 H -1.24 0.47 0.29 -0.55 8.43 7.41 2batA1 GLY 363 HA2 -0.71 0.33 0.96 -0.51 4.01 4.07 2batA1 GLY 363 HA3 -0.60 -0.06 0.34 -0.51 4.01 3.18 2batA1 ARG 364 H -0.87 0.44 0.37 -0.55 8.46 7.85 2batA1 ARG 364 HA -0.31 0.17 0.45 -0.75 4.34 3.89 2batA1 ARG 364 HB2 -0.16 0.11 0.10 -0.04 1.90 1.91 2batA1 ARG 364 HB3 -0.24 0.08 0.17 -0.04 1.80 1.77 2batA1 ARG 364 HG2 -0.31 -0.10 -0.37 -0.04 1.67 0.86 2batA1 ARG 364 HG3 -0.32 -0.14 -0.15 -0.04 1.67 1.02 2batA1 ARG 364 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.03 2batA1 ARG 364 HD3 -0.04 0.14 -0.08 -0.04 3.22 3.20 2batA1 THR 365 H -0.09 0.21 0.09 -0.55 8.28 7.94 2batA1 THR 365 HA 0.00 0.18 0.68 -0.75 4.39 4.50 2batA1 THR 365 HB 0.07 -0.05 0.25 -0.04 4.32 4.55 2batA1 THR 365 HG23 0.13 -0.02 0.05 -0.04 1.22 1.34 2batA1 ILE 366 H 0.04 0.36 0.11 -0.55 8.25 8.21 2batA1 ILE 366 HA 0.00 0.10 0.60 -0.75 4.18 4.13 2batA1 ILE 366 HB 0.05 -0.00 0.08 -0.04 1.89 1.98 2batA1 ILE 366 HG12 0.03 0.06 -0.11 -0.04 1.49 1.43 2batA1 ILE 366 HG13 0.04 -0.06 -0.28 -0.04 1.21 0.86 2batA1 ILE 366 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.82 2batA1 ILE 366 HD13 0.07 -0.03 0.04 -0.04 0.88 0.93 2batA1 SER 367 H 0.03 0.34 0.13 -0.55 8.46 8.42 2batA1 SER 367 HA 0.02 0.02 0.55 -0.75 4.49 4.32 2batA1 SER 367 HB2 0.03 0.03 0.15 -0.04 3.95 4.12 2batA1 SER 367 HB3 0.04 0.32 0.21 -0.04 3.93 4.45 2batA1 LYS 368 H 0.01 0.06 0.17 -0.55 8.42 8.11 2batA1 LYS 368 HA 0.01 0.32 0.77 -0.75 4.32 4.66 2batA1 LYS 368 HB2 0.00 0.08 -0.09 -0.04 1.87 1.82 2batA1 LYS 368 HB3 0.00 -0.00 -0.07 -0.04 1.79 1.68 2batA1 LYS 368 HG2 0.00 -0.12 0.07 -0.04 1.46 1.37 2batA1 LYS 368 HG3 0.00 0.02 -0.18 -0.04 1.46 1.27 2batA1 LYS 368 HD2 -0.00 0.24 -0.31 -0.04 1.69 1.58 2batA1 LYS 368 HD3 -0.00 -0.13 -0.09 -0.04 1.68 1.41 2batA1 LYS 368 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 2batA1 LYS 368 HE3 0.00 -0.09 0.01 -0.04 2.99 2.87 2batA1 ASP 369 H 0.02 -0.16 0.03 -0.55 8.40 7.73 2batA1 ASP 369 HA 0.02 0.32 1.15 -0.75 4.63 5.36 2batA1 ASP 369 HB2 0.01 -0.08 0.01 -0.04 2.71 2.62 2batA1 ASP 369 HB3 0.01 0.03 0.00 -0.04 2.70 2.71 2batA1 LEU 370 H 0.03 -0.08 0.09 -0.55 8.37 7.85 2batA1 LEU 370 HA 0.04 0.24 0.79 -0.75 4.35 4.67 2batA1 LEU 370 HB2 0.02 -0.09 0.05 -0.04 1.64 1.58 2batA1 LEU 370 HB3 0.03 0.02 -0.17 -0.04 1.64 1.48 2batA1 LEU 370 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 2batA1 LEU 370 HD13 0.02 0.03 -0.12 -0.04 0.93 0.81 2batA1 LEU 370 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2batA1 ARG 371 H 0.06 0.17 0.01 -0.55 8.46 8.14 2batA1 ARG 371 HA 0.09 0.21 0.62 -0.75 4.34 4.51 2batA1 ARG 371 HB2 0.09 -0.04 0.19 -0.04 1.90 2.10 2batA1 ARG 371 HB3 0.13 -0.02 0.01 -0.04 1.80 1.89 2batA1 ARG 371 HG2 0.14 0.09 -0.03 -0.04 1.67 1.83 2batA1 ARG 371 HG3 0.09 0.02 -0.13 -0.04 1.67 1.61 2batA1 ARG 371 HD2 0.10 -0.03 0.05 -0.04 3.22 3.30 2batA1 ARG 371 HD3 0.15 -0.07 0.07 -0.04 3.22 3.33 2batA1 SER 372 H 0.07 0.43 0.03 -0.55 8.46 8.44 2batA1 SER 372 HA 0.09 0.02 0.78 -0.75 4.49 4.62 2batA1 SER 372 HB2 0.05 -0.09 0.01 -0.04 3.95 3.88 2batA1 SER 372 HB3 0.05 0.12 -0.10 -0.04 3.93 3.97 2batA1 GLY 373 H 0.11 0.53 0.10 -0.55 8.43 8.62 2batA1 GLY 373 HA2 0.13 0.13 0.04 -0.51 4.01 3.80 2batA1 GLY 373 HA3 0.09 -0.08 0.19 -0.51 4.01 3.71 2batA1 TYR 374 H 0.19 0.51 0.37 -0.55 8.29 8.82 2batA1 TYR 374 HA 0.04 0.37 0.81 -0.75 4.56 5.03 2batA1 TYR 374 HB2 0.10 0.02 -0.35 -0.04 3.06 2.79 2batA1 TYR 374 HB3 0.10 -0.18 -0.01 -0.04 2.98 2.84 2batA1 TYR 374 HD2 0.07 -0.06 -0.19 -0.04 7.15 6.93 2batA1 TYR 374 HE2 -0.08 0.03 -0.15 -0.04 6.85 6.60 2batA1 GLU 375 H -0.52 0.60 0.30 -0.55 8.60 8.43 2batA1 GLU 375 HA 0.08 0.14 1.03 -0.75 4.29 4.79 2batA1 GLU 375 HB2 0.12 0.04 0.07 -0.04 2.09 2.28 2batA1 GLU 375 HB3 0.05 -0.11 -0.16 -0.04 1.99 1.73 2batA1 GLU 375 HG2 -0.13 0.10 -0.12 -0.04 2.34 2.16 2batA1 GLU 375 HG3 -0.02 0.01 -0.23 -0.04 2.34 2.06 2batA1 THR 376 H 0.11 0.41 0.36 -0.55 8.28 8.61 2batA1 THR 376 HA -0.35 0.35 1.15 -0.75 4.39 4.79 2batA1 THR 376 HB 0.13 0.04 0.08 -0.04 4.32 4.53 2batA1 THR 376 HG23 -0.16 -0.04 -0.25 -0.04 1.22 0.73 2batA1 PHE 377 H -0.20 0.51 0.34 -0.55 8.34 8.43 2batA1 PHE 377 HA 0.21 0.22 0.30 -0.75 4.62 4.59 2batA1 PHE 377 HB2 -0.05 0.05 0.07 -0.04 3.15 3.17 2batA1 PHE 377 HB3 0.03 -0.01 0.02 -0.04 3.06 3.06 2batA1 PHE 377 HD2 -0.08 0.01 -0.48 -0.04 7.28 6.69 2batA1 PHE 377 HE2 -0.10 -0.02 -0.25 -0.04 7.38 6.97 2batA1 PHE 377 HZ -0.11 0.10 -0.26 -0.04 7.32 7.01 2batA1 LYS 378 H -0.08 0.57 0.29 -0.55 8.42 8.64 2batA1 LYS 378 HA -0.76 0.33 1.02 -0.75 4.32 4.16 2batA1 LYS 378 HB2 -1.76 0.03 -0.01 -0.04 1.87 0.09 2batA1 LYS 378 HB3 -0.51 -0.07 0.01 -0.04 1.79 1.18 2batA1 LYS 378 HG2 -0.57 -0.08 -0.14 -0.04 1.46 0.63 2batA1 LYS 378 HG3 -1.53 0.01 -0.13 -0.04 1.46 -0.24 2batA1 LYS 378 HD2 -0.42 -0.00 -0.11 -0.04 1.69 1.12 2batA1 LYS 378 HD3 -0.28 -0.08 -0.14 -0.04 1.68 1.13 2batA1 LYS 378 HE2 -0.29 0.07 -0.08 -0.04 2.99 2.65 2batA1 LYS 378 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.84 2batA1 VAL 379 H -0.21 0.54 0.28 -0.55 8.24 8.30 2batA1 VAL 379 HA -0.07 0.29 0.88 -0.75 4.13 4.48 2batA1 VAL 379 HB -0.01 -0.14 0.16 -0.04 2.12 2.08 2batA1 VAL 379 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 2batA1 VAL 379 HG23 0.16 0.02 -0.24 -0.04 0.95 0.84 2batA1 ILE 380 H -0.09 0.75 0.20 -0.55 8.25 8.56 2batA1 ILE 380 HA -0.08 -0.04 0.56 -0.75 4.18 3.87 2batA1 ILE 380 HB -0.05 -0.01 0.18 -0.04 1.89 1.97 2batA1 ILE 380 HG12 -0.09 -0.03 -0.05 -0.04 1.49 1.28 2batA1 ILE 380 HG13 -0.10 0.13 -0.07 -0.04 1.21 1.14 2batA1 ILE 380 HG23 -0.04 0.00 0.02 -0.04 0.93 0.87 2batA1 ILE 380 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.72 2batA1 GLY 381 H -0.01 0.11 0.11 -0.55 8.43 8.09 2batA1 GLY 381 HA2 0.02 0.01 0.35 -0.51 4.01 3.87 2batA1 GLY 381 HA3 -0.01 0.12 0.37 -0.51 4.01 3.97 2batA1 GLY 382 H -0.01 0.38 -0.73 -0.55 8.43 7.52 2batA1 GLY 382 HA2 0.00 0.02 0.15 -0.51 4.01 3.68 2batA1 GLY 382 HA3 0.03 0.01 0.26 -0.51 4.01 3.79 2batA1 TRP 383 H 0.20 0.54 -0.44 -0.55 7.97 7.72 2batA1 TRP 383 HA 0.00 0.06 0.68 -0.75 4.62 4.61 2batA1 TRP 383 HB2 0.01 0.08 -0.36 -0.04 3.23 2.92 2batA1 TRP 383 HB3 0.01 -0.05 -0.21 -0.04 3.23 2.94 2batA1 TRP 383 HD1 0.03 0.07 -0.07 -0.04 7.22 7.21 2batA1 TRP 383 HE1 0.05 -0.02 -0.05 -0.04 10.20 10.13 2batA1 TRP 383 HE3 0.04 -0.01 -0.10 -0.04 7.59 7.47 2batA1 TRP 383 HZ2 0.05 -0.00 -0.06 -0.04 7.44 7.38 2batA1 TRP 383 HZ3 0.07 0.01 -0.12 -0.04 7.13 7.05 2batA1 TRP 383 HH2 0.05 -0.00 -0.10 -0.04 7.19 7.09 2batA1 SER 384 H 0.05 0.34 0.12 -0.55 8.46 8.42 2batA1 SER 384 HA -0.26 0.25 1.08 -0.75 4.49 4.81 2batA1 SER 384 HB2 0.03 -0.03 0.07 -0.04 3.95 3.97 2batA1 SER 384 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2batA1 THR 385 H -0.04 0.58 0.09 -0.55 8.28 8.36 2batA1 THR 385 HA -0.05 0.29 1.15 -0.75 4.39 5.02 2batA1 THR 385 HB -0.03 0.07 0.06 -0.04 4.32 4.38 2batA1 THR 385 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 2batA1 PRO 386 HA -0.07 -0.01 0.34 -0.51 4.44 4.19 2batA1 PRO 386 HB2 -0.05 0.02 0.09 -0.04 2.28 2.30 2batA1 PRO 386 HB3 -0.06 0.02 0.11 -0.04 2.02 2.04 2batA1 PRO 386 HG2 -0.05 -0.01 0.11 -0.04 2.03 2.05 2batA1 PRO 386 HG3 -0.06 0.06 0.07 -0.04 2.03 2.06 2batA1 PRO 386 HD2 -0.06 0.19 0.31 -0.04 3.68 4.08 2batA1 PRO 386 HD3 -0.09 0.14 -0.09 -0.04 3.65 3.57 2batA1 ASN 387 H -0.05 0.42 0.19 -0.55 8.53 8.53 2batA1 ASN 387 HA -0.04 0.04 0.36 -0.75 4.76 4.37 2batA1 ASN 387 HB2 -0.04 -0.07 -0.44 -0.04 2.88 2.28 2batA1 ASN 387 HB3 -0.04 -0.00 -0.03 -0.04 2.79 2.68 2batA1 ASN 387 HD21 -0.04 0.08 0.12 -0.04 7.03 7.15 2batA1 ASN 387 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.65 2batA1 SER 388 H -0.04 0.58 -0.32 -0.55 8.46 8.13 2batA1 SER 388 HA -0.04 0.01 0.27 -0.75 4.49 3.99 2batA1 SER 388 HB2 -0.03 0.04 -0.11 -0.04 3.95 3.80 2batA1 SER 388 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.93 2batA1 LYS 389 H -0.04 0.12 0.20 -0.55 8.42 8.14 2batA1 LYS 389 HA -0.06 0.08 0.79 -0.75 4.32 4.38 2batA1 LYS 389 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 2batA1 LYS 389 HB3 -0.07 -0.02 0.18 -0.04 1.79 1.83 2batA1 LYS 389 HG2 -0.04 -0.15 -0.25 -0.04 1.46 0.98 2batA1 LYS 389 HG3 -0.04 0.28 -0.05 -0.04 1.46 1.61 2batA1 LYS 389 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.58 2batA1 LYS 389 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 2batA1 LYS 389 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.84 2batA1 LYS 389 HE3 -0.04 -0.06 0.08 -0.04 2.99 2.93 2batA1 SER 390 H -0.06 0.16 0.07 -0.55 8.46 8.09 2batA1 SER 390 HA -0.08 0.14 0.79 -0.75 4.49 4.59 2batA1 SER 390 HB2 -0.06 -0.05 0.25 -0.04 3.95 4.05 2batA1 SER 390 HB3 -0.06 0.06 0.09 -0.04 3.93 3.98 2batA1 GLN 391 H -0.13 0.21 0.25 -0.55 8.47 8.24 2batA1 GLN 391 HA -0.16 0.28 0.88 -0.75 4.36 4.61 2batA1 GLN 391 HB2 -0.41 0.03 -0.01 -0.04 2.15 1.72 2batA1 GLN 391 HB3 -0.25 -0.03 0.11 -0.04 2.02 1.82 2batA1 GLN 391 HG2 -0.22 -0.04 -0.14 -0.04 2.40 1.96 2batA1 GLN 391 HG3 -0.63 0.05 -0.00 -0.04 2.39 1.77 2batA1 GLN 391 HE21 -0.46 -0.01 -0.06 -0.04 6.97 6.41 2batA1 GLN 391 HE22 -0.56 0.03 -0.04 -0.04 7.69 7.08 2batA1 ILE 392 H -0.09 0.60 0.39 -0.55 8.25 8.59 2batA1 ILE 392 HA -0.03 0.08 0.52 -0.75 4.18 3.99 2batA1 ILE 392 HB -0.06 0.07 -0.19 -0.04 1.89 1.67 2batA1 ILE 392 HG12 0.02 -0.03 0.14 -0.04 1.49 1.58 2batA1 ILE 392 HG13 -0.00 0.01 0.22 -0.04 1.21 1.39 2batA1 ILE 392 HG23 -0.10 0.01 -0.14 -0.04 0.93 0.66 2batA1 ILE 392 HD13 -0.00 0.01 0.04 -0.04 0.88 0.88 2batA1 ASN 393 H 0.07 0.15 0.18 -0.55 8.53 8.38 2batA1 ASN 393 HA 0.21 0.07 0.37 -0.75 4.76 4.65 2batA1 ASN 393 HB2 0.09 -0.00 -0.24 -0.04 2.88 2.68 2batA1 ASN 393 HB3 0.50 0.07 0.21 -0.04 2.79 3.53 2batA1 ASN 393 HD21 0.17 -0.01 0.01 -0.04 7.03 7.16 2batA1 ASN 393 HD22 0.16 -0.04 -0.08 -0.04 7.74 7.75 2batA1 ARG 394 H 0.13 -0.06 -0.15 -0.55 8.46 7.84 2batA1 ARG 394 HA 0.32 0.39 0.67 -0.75 4.34 4.97 2batA1 ARG 394 HB2 0.21 0.06 0.05 -0.04 1.90 2.18 2batA1 ARG 394 HB3 0.08 -0.11 0.05 -0.04 1.80 1.77 2batA1 ARG 394 HG2 0.08 -0.06 -0.08 -0.04 1.67 1.57 2batA1 ARG 394 HG3 0.16 0.02 -0.41 -0.04 1.67 1.40 2batA1 ARG 394 HD2 0.19 0.06 -0.09 -0.04 3.22 3.34 2batA1 ARG 394 HD3 0.07 -0.00 -0.08 -0.04 3.22 3.17 2batA1 GLN 395 H 0.25 0.45 0.38 -0.55 8.47 9.00 2batA1 GLN 395 HA 0.25 0.13 0.79 -0.75 4.36 4.78 2batA1 GLN 395 HB2 0.24 -0.13 0.07 -0.04 2.15 2.29 2batA1 GLN 395 HB3 0.26 0.11 0.06 -0.04 2.02 2.41 2batA1 GLN 395 HG2 0.38 0.08 0.00 -0.04 2.40 2.83 2batA1 GLN 395 HG3 0.33 0.12 -0.31 -0.04 2.39 2.49 2batA1 GLN 395 HE21 -0.17 0.60 0.12 -0.04 6.97 7.49 2batA1 GLN 395 HE22 0.17 0.00 0.01 -0.04 7.69 7.83 2batA1 VAL 396 H 0.20 0.12 0.18 -0.55 8.24 8.19 2batA1 VAL 396 HA 0.15 0.14 0.89 -0.75 4.13 4.56 2batA1 VAL 396 HB 0.14 0.05 0.19 -0.04 2.12 2.47 2batA1 VAL 396 HG13 0.13 -0.00 -0.17 -0.04 0.97 0.89 2batA1 VAL 396 HG23 0.10 -0.00 0.02 -0.04 0.95 1.03 2batA1 ILE 397 H 0.21 0.46 0.30 -0.55 8.25 8.67 2batA1 ILE 397 HA 0.26 0.15 0.65 -0.75 4.18 4.48 2batA1 ILE 397 HB 0.27 0.03 -0.08 -0.04 1.89 2.07 2batA1 ILE 397 HG12 0.14 -0.01 -0.55 -0.04 1.49 1.03 2batA1 ILE 397 HG13 0.24 0.00 -0.28 -0.04 1.21 1.14 2batA1 ILE 397 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.41 2batA1 ILE 397 HD13 -0.45 0.02 -0.20 -0.04 0.88 0.21 2batA1 VAL 398 H 0.23 0.41 0.27 -0.55 8.24 8.60 2batA1 VAL 398 HA 0.22 0.07 0.73 -0.75 4.13 4.40 2batA1 VAL 398 HB 0.21 -0.11 -0.01 -0.04 2.12 2.17 2batA1 VAL 398 HG13 0.14 0.08 -0.15 -0.04 0.97 1.00 2batA1 VAL 398 HG23 0.19 0.06 -0.27 -0.04 0.95 0.88 2batA1 ASP 399 H 0.10 0.13 0.05 -0.55 8.40 8.14 2batA1 ASP 399 HA 0.09 0.13 0.64 -0.75 4.63 4.73 2batA1 ASP 399 HB2 0.04 0.01 0.05 -0.04 2.71 2.78 2batA1 ASP 399 HB3 0.04 0.09 0.09 -0.04 2.70 2.89 2batA1 SER 400 H 0.06 0.19 0.17 -0.55 8.46 8.33 2batA1 SER 400 HA 0.06 0.09 0.14 -0.75 4.49 4.03 2batA1 SER 400 HB2 0.03 0.06 0.07 -0.04 3.95 4.06 2batA1 SER 400 HB3 0.04 0.05 0.08 -0.04 3.93 4.06 2batA1 ASP 401 H 0.04 0.02 -0.63 -0.55 8.40 7.29 2batA1 ASP 401 HA 0.03 0.25 0.95 -0.75 4.63 5.11 2batA1 ASP 401 HB2 0.03 -0.07 -0.01 -0.04 2.71 2.62 2batA1 ASP 401 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 2batA1 ASN 402 H 0.06 0.53 0.11 -0.55 8.53 8.68 2batA1 ASN 402 HA 0.05 0.19 0.95 -0.75 4.76 5.19 2batA1 ASN 402 HB2 0.08 0.04 0.05 -0.04 2.88 3.01 2batA1 ASN 402 HB3 0.08 0.00 0.06 -0.04 2.79 2.90 2batA1 ASN 402 HD21 0.04 0.06 -0.10 -0.04 7.03 6.98 2batA1 ASN 402 HD22 0.05 -0.08 -0.08 -0.04 7.74 7.59 2batA1 ARG 403 H 0.07 0.08 0.21 -0.55 8.46 8.26 2batA1 ARG 403 HA 0.08 0.13 0.65 -0.75 4.34 4.45 2batA1 ARG 403 HB2 0.08 0.00 0.20 -0.04 1.90 2.14 2batA1 ARG 403 HB3 0.07 0.17 0.23 -0.04 1.80 2.23 2batA1 ARG 403 HG2 0.04 -0.09 0.05 -0.04 1.67 1.63 2batA1 ARG 403 HG3 0.04 -0.06 0.15 -0.04 1.67 1.75 2batA1 ARG 403 HD2 0.04 0.11 0.09 -0.04 3.22 3.42 2batA1 ARG 403 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2batA1 SER 404 H 0.11 0.42 0.06 -0.55 8.46 8.50 2batA1 SER 404 HA 0.13 0.10 0.73 -0.75 4.49 4.70 2batA1 SER 404 HB2 0.21 0.01 0.08 -0.04 3.95 4.21 2batA1 SER 404 HB3 0.20 -0.10 -0.25 -0.04 3.93 3.74 2batA1 GLY 405 H 0.20 0.31 0.17 -0.55 8.43 8.56 2batA1 GLY 405 HA2 0.20 -0.01 0.44 -0.51 4.01 4.12 2batA1 GLY 405 HA3 0.18 -0.03 0.59 -0.51 4.01 4.23 2batA1 TYR 406 H 0.37 0.01 0.22 -0.55 8.29 8.34 2batA1 TYR 406 HA 0.15 0.23 0.57 -0.75 4.56 4.75 2batA1 TYR 406 HB2 0.21 -0.11 0.18 -0.04 3.06 3.29 2batA1 TYR 406 HB3 0.24 0.15 0.09 -0.04 2.98 3.43 2batA1 TYR 406 HD2 0.15 0.04 0.10 -0.04 7.15 7.40 2batA1 TYR 406 HE2 0.10 0.07 0.11 -0.04 6.85 7.08 2batA1 SER 407 H 0.13 0.48 0.15 -0.55 8.46 8.68 2batA1 SER 407 HA -0.17 0.14 0.66 -0.75 4.49 4.37 2batA1 SER 407 HB2 0.22 -0.02 0.16 -0.04 3.95 4.28 2batA1 SER 407 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2batA1 GLY 408 H -1.01 0.24 0.35 -0.55 8.43 7.45 2batA1 GLY 408 HA2 0.11 0.20 0.58 -0.51 4.01 4.40 2batA1 GLY 408 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 2batA1 ILE 409 H 0.13 0.19 0.28 -0.55 8.25 8.29 2batA1 ILE 409 HA -0.28 0.33 0.89 -0.75 4.18 4.36 2batA1 ILE 409 HB 0.18 -0.07 0.01 -0.04 1.89 1.96 2batA1 ILE 409 HG12 -0.35 0.16 0.21 -0.04 1.49 1.47 2batA1 ILE 409 HG13 -0.31 -0.07 -0.11 -0.04 1.21 0.68 2batA1 ILE 409 HG23 0.17 -0.01 -0.18 -0.04 0.93 0.87 2batA1 ILE 409 HD13 -0.35 -0.01 -0.08 -0.04 0.88 0.40 2batA1 PHE 410 H -0.23 0.53 0.39 -0.55 8.34 8.48 2batA1 PHE 410 HA 0.04 0.11 0.67 -0.75 4.62 4.69 2batA1 PHE 410 HB2 0.16 -0.03 0.13 -0.04 3.15 3.37 2batA1 PHE 410 HB3 0.19 0.12 -0.17 -0.04 3.06 3.17 2batA1 PHE 410 HD2 0.15 0.05 -0.34 -0.04 7.28 7.09 2batA1 PHE 410 HE2 0.11 0.04 -0.26 -0.04 7.38 7.22 2batA1 PHE 410 HZ 0.26 -0.00 -0.21 -0.04 7.32 7.33 2batA1 SER 411 H 0.09 0.19 0.25 -0.55 8.46 8.44 2batA1 SER 411 HA -0.16 0.32 1.27 -0.75 4.49 5.16 2batA1 SER 411 HB2 -0.43 -0.06 0.20 -0.04 3.95 3.63 2batA1 SER 411 HB3 -0.18 0.06 0.07 -0.04 3.93 3.84 2batA1 VAL 412 H -0.01 0.40 0.20 -0.55 8.24 8.28 2batA1 VAL 412 HA 0.25 0.18 0.83 -0.75 4.13 4.64 2batA1 VAL 412 HB 0.09 0.08 -0.03 -0.04 2.12 2.21 2batA1 VAL 412 HG13 0.11 0.01 -0.28 -0.04 0.97 0.77 2batA1 VAL 412 HG23 -0.09 -0.01 -0.08 -0.04 0.95 0.73 2batA1 GLU 413 H 0.08 0.17 0.09 -0.55 8.60 8.39 2batA1 GLU 413 HA 0.15 0.02 0.78 -0.75 4.29 4.48 2batA1 GLU 413 HB2 -0.35 -0.07 0.12 -0.04 2.09 1.74 2batA1 GLU 413 HB3 -0.14 0.03 0.11 -0.04 1.99 1.95 2batA1 GLU 413 HG2 -0.02 0.26 -0.03 -0.04 2.34 2.50 2batA1 GLU 413 HG3 -0.01 -0.09 -0.03 -0.04 2.34 2.17 2batA1 GLY 414 H 0.02 0.37 0.41 -0.55 8.43 8.69 2batA1 GLY 414 HA2 -0.02 0.16 0.78 -0.51 4.01 4.42 2batA1 GLY 414 HA3 -0.02 -0.07 0.41 -0.51 4.01 3.81 2batA1 LYS 415 H -0.02 0.08 0.16 -0.55 8.42 8.09 2batA1 LYS 415 HA -0.03 0.15 0.39 -0.75 4.32 4.08 2batA1 LYS 415 HB2 -0.02 -0.00 0.15 -0.04 1.87 1.95 2batA1 LYS 415 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 2batA1 LYS 415 HG2 -0.02 0.03 0.00 -0.04 1.46 1.44 2batA1 LYS 415 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 2batA1 LYS 415 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 2batA1 LYS 415 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 2batA1 LYS 415 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 2batA1 LYS 415 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2batA1 SER 416 H -0.01 -0.11 -0.01 -0.55 8.46 7.78 2batA1 SER 416 HA -0.01 0.26 0.90 -0.75 4.49 4.88 2batA1 SER 416 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2batA1 SER 416 HB3 -0.01 0.03 -0.09 -0.04 3.93 3.83 2batA1 CYS 417 H -0.01 -0.07 0.03 -0.55 8.50 7.91 2batA1 CYS 417 HA 0.01 0.26 0.57 -0.75 4.58 4.67 2batA1 CYS 417 HB2 0.00 0.19 -0.42 -0.04 2.97 2.69 2batA1 CYS 417 HB3 0.00 0.02 -0.30 -0.04 2.97 2.65 2batA1 ILE 418 H 0.03 0.74 0.21 -0.55 8.25 8.69 2batA1 ILE 418 HA 0.07 -0.02 1.15 -0.75 4.18 4.62 2batA1 ILE 418 HB 0.33 -0.00 0.04 -0.04 1.89 2.22 2batA1 ILE 418 HG12 0.14 0.08 0.02 -0.04 1.49 1.70 2batA1 ILE 418 HG13 0.02 -0.09 0.08 -0.04 1.21 1.18 2batA1 ILE 418 HG23 0.22 0.04 -0.14 -0.04 0.93 1.02 2batA1 ILE 418 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.74 2batA1 ASN 419 H -0.02 0.49 0.30 -0.55 8.53 8.76 2batA1 ASN 419 HA -0.15 0.11 0.88 -0.75 4.76 4.84 2batA1 ASN 419 HB2 -0.10 -0.05 -0.04 -0.04 2.88 2.65 2batA1 ASN 419 HB3 -0.13 0.03 0.06 -0.04 2.79 2.71 2batA1 ASN 419 HD21 -0.23 0.27 -0.01 -0.04 7.03 7.01 2batA1 ASN 419 HD22 -0.22 -0.03 -0.07 -0.04 7.74 7.38 2batA1 ARG 420 H -0.29 0.18 0.25 -0.55 8.46 8.04 2batA1 ARG 420 HA -0.41 0.26 1.03 -0.75 4.34 4.47 2batA1 ARG 420 HB2 -0.75 -0.06 0.07 -0.04 1.90 1.12 2batA1 ARG 420 HB3 -0.84 0.06 0.02 -0.04 1.80 1.00 2batA1 ARG 420 HG2 -0.55 -0.07 -0.11 -0.04 1.67 0.90 2batA1 ARG 420 HG3 -1.66 0.02 -0.03 -0.04 1.67 -0.04 2batA1 ARG 420 HD2 -0.82 0.00 -0.06 -0.04 3.22 2.31 2batA1 ARG 420 HD3 -0.43 0.06 -0.16 -0.04 3.22 2.65 2batA1 CYS 421 H -0.59 0.64 0.46 -0.55 8.50 8.47 2batA1 CYS 421 HA -0.35 0.07 0.96 -0.75 4.58 4.50 2batA1 CYS 421 HB2 -2.28 0.01 -0.01 -0.04 2.97 0.64 2batA1 CYS 421 HB3 -0.81 0.17 0.18 -0.04 2.97 2.47 2batA1 PHE 422 H -0.56 0.62 0.38 -0.55 8.34 8.22 2batA1 PHE 422 HA -0.43 0.28 1.15 -0.75 4.62 4.87 2batA1 PHE 422 HB2 -1.14 0.09 0.09 -0.04 3.15 2.15 2batA1 PHE 422 HB3 -1.85 -0.04 -0.26 -0.04 3.06 0.87 2batA1 PHE 422 HD2 -0.74 0.05 -0.34 -0.04 7.28 6.22 2batA1 PHE 422 HE2 -0.70 -0.02 -0.25 -0.04 7.38 6.37 2batA1 PHE 422 HZ -0.33 -0.00 -0.22 -0.04 7.32 6.73 2batA1 TYR 423 H -0.48 0.31 0.37 -0.55 8.29 7.94 2batA1 TYR 423 HA -0.00 0.16 1.14 -0.75 4.56 5.10 2batA1 TYR 423 HB2 0.08 0.01 -0.10 -0.04 3.06 3.02 2batA1 TYR 423 HB3 0.12 -0.05 -0.14 -0.04 2.98 2.87 2batA1 TYR 423 HD2 0.20 -0.01 -0.33 -0.04 7.15 6.97 2batA1 TYR 423 HE2 0.23 0.06 -0.17 -0.04 6.85 6.93 2batA1 VAL 424 H 0.14 0.64 0.31 -0.55 8.24 8.77 2batA1 VAL 424 HA -0.01 0.28 0.92 -0.75 4.13 4.57 2batA1 VAL 424 HB -0.67 0.06 0.01 -0.04 2.12 1.48 2batA1 VAL 424 HG13 -0.05 -0.04 -0.17 -0.04 0.97 0.67 2batA1 VAL 424 HG23 -0.12 -0.01 -0.13 -0.04 0.95 0.65 2batA1 GLU 425 H 0.21 0.64 0.12 -0.55 8.60 9.03 2batA1 GLU 425 HA 0.18 0.13 0.75 -0.75 4.29 4.59 2batA1 GLU 425 HB2 0.27 0.05 0.04 -0.04 2.09 2.41 2batA1 GLU 425 HB3 0.27 0.10 0.18 -0.04 1.99 2.50 2batA1 GLU 425 HG2 0.13 0.00 -0.45 -0.04 2.34 1.98 2batA1 GLU 425 HG3 0.12 0.00 -0.10 -0.04 2.34 2.32 2batA1 LEU 426 H 0.12 0.45 0.18 -0.55 8.37 8.57 2batA1 LEU 426 HA 0.12 0.18 0.61 -0.75 4.35 4.50 2batA1 LEU 426 HB2 0.11 -0.19 0.14 -0.04 1.64 1.66 2batA1 LEU 426 HB3 0.11 0.09 0.07 -0.04 1.64 1.87 2batA1 LEU 426 HG 0.11 0.05 -0.23 -0.04 1.64 1.53 2batA1 LEU 426 HD13 0.12 -0.06 -0.23 -0.04 0.93 0.72 2batA1 LEU 426 HD23 0.12 0.03 -0.19 -0.04 0.89 0.81 2batA1 ILE 427 H 0.10 0.60 0.13 -0.55 8.25 8.53 2batA1 ILE 427 HA 0.12 0.14 1.12 -0.75 4.18 4.81 2batA1 ILE 427 HB 0.07 0.06 0.13 -0.04 1.89 2.12 2batA1 ILE 427 HG12 0.05 -0.04 0.04 -0.04 1.49 1.50 2batA1 ILE 427 HG13 0.06 -0.07 -0.34 -0.04 1.21 0.82 2batA1 ILE 427 HG23 0.06 0.04 0.13 -0.04 0.93 1.12 2batA1 ILE 427 HD13 0.04 0.05 -0.06 -0.04 0.88 0.87 2batA1 ARG 428 H 0.17 0.90 0.50 -0.55 8.46 9.48 2batA1 ARG 428 HA 0.06 0.12 0.88 -0.75 4.34 4.65 2batA1 ARG 428 HB2 0.45 -0.01 -0.11 -0.04 1.90 2.19 2batA1 ARG 428 HB3 0.18 -0.05 -0.01 -0.04 1.80 1.87 2batA1 ARG 428 HG2 0.16 0.02 -0.35 -0.04 1.67 1.47 2batA1 ARG 428 HG3 0.21 -0.08 -0.12 -0.04 1.67 1.63 2batA1 ARG 428 HD2 0.06 -0.04 0.12 -0.04 3.22 3.32 2batA1 ARG 428 HD3 0.08 0.24 0.04 -0.04 3.22 3.54 2batA1 GLY 429 H -0.17 0.05 0.18 -0.55 8.43 7.94 2batA1 GLY 429 HA2 -0.73 -0.02 0.35 -0.51 4.01 3.10 2batA1 GLY 429 HA3 -0.42 0.28 1.04 -0.51 4.01 4.40 2batA1 ARG 430 H -0.30 0.52 0.18 -0.55 8.46 8.32 2batA1 ARG 430 HA -0.19 0.07 0.25 -0.75 4.34 3.72 2batA1 ARG 430 HB2 -0.12 -0.03 -0.07 -0.04 1.90 1.64 2batA1 ARG 430 HB3 -0.13 -0.05 0.02 -0.04 1.80 1.60 2batA1 ARG 430 HG2 -0.32 0.15 0.00 -0.04 1.67 1.47 2batA1 ARG 430 HG3 -0.35 0.07 0.05 -0.04 1.67 1.40 2batA1 ARG 430 HD2 -0.18 -0.09 0.08 -0.04 3.22 2.99 2batA1 ARG 430 HD3 -0.25 -0.06 0.04 -0.04 3.22 2.91 2batA1 LYS 431 H -0.05 0.09 0.08 -0.55 8.42 7.98 2batA1 LYS 431 HA -0.12 0.05 0.33 -0.75 4.32 3.83 2batA1 LYS 431 HB2 -0.04 0.04 0.14 -0.04 1.87 1.96 2batA1 LYS 431 HB3 -0.06 0.03 -0.00 -0.04 1.79 1.72 2batA1 LYS 431 HG2 -0.06 0.01 0.04 -0.04 1.46 1.41 2batA1 LYS 431 HG3 -0.07 -0.03 -0.05 -0.04 1.46 1.27 2batA1 LYS 431 HD2 -0.03 0.04 0.00 -0.04 1.69 1.66 2batA1 LYS 431 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2batA1 LYS 431 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2batA1 LYS 431 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2batA1 GLN 432 H -0.06 0.15 -0.03 -0.55 8.47 7.99 2batA1 GLN 432 HA -0.06 0.04 0.28 -0.75 4.36 3.88 2batA1 GLN 432 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.18 2batA1 GLN 432 HB3 -0.04 0.06 0.08 -0.04 2.02 2.07 2batA1 GLN 432 HG2 -0.04 -0.02 -0.11 -0.04 2.40 2.19 2batA1 GLN 432 HG3 -0.03 -0.01 0.06 -0.04 2.39 2.37 2batA1 GLN 432 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 2batA1 GLN 432 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2batA1 GLU 433 H -0.14 0.68 -0.08 -0.55 8.60 8.51 2batA1 GLU 433 HA -0.13 0.09 0.88 -0.75 4.29 4.38 2batA1 GLU 433 HB2 -0.23 -0.06 0.13 -0.04 2.09 1.89 2batA1 GLU 433 HB3 -0.16 -0.08 0.06 -0.04 1.99 1.77 2batA1 GLU 433 HG2 -0.08 0.07 -0.09 -0.04 2.34 2.21 2batA1 GLU 433 HG3 -0.08 0.05 -0.01 -0.04 2.34 2.26 2batA1 THR 434 H -0.17 0.17 0.12 -0.55 8.28 7.85 2batA1 THR 434 HA -0.36 0.21 0.57 -0.75 4.39 4.05 2batA1 THR 434 HB -0.17 -0.04 0.08 -0.04 4.32 4.15 2batA1 THR 434 HG23 -0.23 -0.00 0.02 -0.04 1.22 0.96 2batA1 ARG 435 H -0.21 0.01 -0.13 -0.55 8.46 7.58 2batA1 ARG 435 HA -0.17 0.11 0.45 -0.75 4.34 3.98 2batA1 ARG 435 HB2 -0.11 -0.09 0.05 -0.04 1.90 1.72 2batA1 ARG 435 HB3 -0.11 0.05 -0.07 -0.04 1.80 1.62 2batA1 ARG 435 HG2 -0.02 0.03 0.04 -0.04 1.67 1.68 2batA1 ARG 435 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 2batA1 ARG 435 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2batA1 ARG 435 HD3 -0.02 -0.10 -0.09 -0.04 3.22 2.97 2batA1 VAL 436 H -0.40 0.08 -0.25 -0.55 8.24 7.13 2batA1 VAL 436 HA -0.08 0.10 0.85 -0.75 4.13 4.24 2batA1 VAL 436 HB -0.70 -0.06 0.12 -0.04 2.12 1.44 2batA1 VAL 436 HG13 0.01 0.00 -0.20 -0.04 0.97 0.74 2batA1 VAL 436 HG23 -1.24 0.00 -0.07 -0.04 0.95 -0.40 2batA1 TRP 437 H 0.26 0.01 0.16 -0.55 7.97 7.85 2batA1 TRP 437 HA -0.11 0.28 0.93 -0.75 4.62 4.96 2batA1 TRP 437 HB2 0.06 0.02 0.11 -0.04 3.23 3.38 2batA1 TRP 437 HB3 0.02 -0.11 0.26 -0.04 3.23 3.36 2batA1 TRP 437 HD1 0.02 -0.13 0.04 -0.04 7.22 7.10 2batA1 TRP 437 HE1 -0.00 0.04 -0.02 -0.04 10.20 10.18 2batA1 TRP 437 HE3 -0.01 -0.07 0.09 -0.04 7.59 7.56 2batA1 TRP 437 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.39 2batA1 TRP 437 HZ3 -0.00 -0.01 0.02 -0.04 7.13 7.09 2batA1 TRP 437 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 2batA1 TRP 438 H -0.53 0.00 -0.06 -0.55 7.97 6.84 2batA1 TRP 438 HA 0.11 0.22 0.86 -0.75 4.62 5.05 2batA1 TRP 438 HB2 0.08 0.06 0.03 -0.04 3.23 3.36 2batA1 TRP 438 HB3 0.10 0.07 -0.07 -0.04 3.23 3.29 2batA1 TRP 438 HD1 0.12 -0.06 -0.05 -0.04 7.22 7.19 2batA1 TRP 438 HE1 0.07 0.54 0.07 -0.04 10.20 10.84 2batA1 TRP 438 HE3 0.05 0.04 -0.57 -0.04 7.59 7.08 2batA1 TRP 438 HZ2 0.05 0.08 -0.07 -0.04 7.44 7.45 2batA1 TRP 438 HZ3 0.04 -0.03 -0.29 -0.04 7.13 6.80 2batA1 TRP 438 HH2 0.04 -0.07 -0.15 -0.04 7.19 6.97 2batA1 THR 439 H 0.39 0.41 0.17 -0.55 8.28 8.69 2batA1 THR 439 HA 0.14 0.19 0.95 -0.75 4.39 4.92 2batA1 THR 439 HB 0.11 0.09 -0.20 -0.04 4.32 4.28 2batA1 THR 439 HG23 0.05 0.02 -0.02 -0.04 1.22 1.24 2batA1 SER 440 H 0.39 0.71 0.42 -0.55 8.46 9.42 2batA1 SER 440 HA 0.18 0.35 0.68 -0.75 4.49 4.95 2batA1 SER 440 HB2 0.19 -0.01 -0.16 -0.04 3.95 3.93 2batA1 SER 440 HB3 0.18 -0.05 0.00 -0.04 3.93 4.02 2batA1 ASN 441 H 0.13 0.19 0.23 -0.55 8.53 8.53 2batA1 ASN 441 HA 0.14 0.26 0.93 -0.75 4.76 5.33 2batA1 ASN 441 HB2 0.11 -0.03 -0.04 -0.04 2.88 2.88 2batA1 ASN 441 HB3 0.09 0.02 -0.15 -0.04 2.79 2.71 2batA1 ASN 441 HD21 0.11 -0.03 -0.25 -0.04 7.03 6.82 2batA1 ASN 441 HD22 0.11 0.14 -0.11 -0.04 7.74 7.85 2batA1 SER 442 H 0.11 0.42 0.34 -0.55 8.46 8.79 2batA1 SER 442 HA 0.07 0.09 0.44 -0.75 4.49 4.34 2batA1 SER 442 HB2 0.05 -0.23 0.22 -0.04 3.95 3.95 2batA1 SER 442 HB3 0.08 0.02 -0.06 -0.04 3.93 3.93 2batA1 ILE 443 H 0.03 0.02 0.24 -0.55 8.25 8.00 2batA1 ILE 443 HA 0.10 0.37 1.02 -0.75 4.18 4.92 2batA1 ILE 443 HB 0.10 0.11 0.04 -0.04 1.89 2.11 2batA1 ILE 443 HG12 -0.03 -0.08 -0.09 -0.04 1.49 1.25 2batA1 ILE 443 HG13 -0.01 -0.08 -0.33 -0.04 1.21 0.75 2batA1 ILE 443 HG23 0.07 -0.00 -0.30 -0.04 0.93 0.65 2batA1 ILE 443 HD13 -0.02 0.03 -0.20 -0.04 0.88 0.65 2batA1 VAL 444 H 0.10 0.64 0.36 -0.55 8.24 8.79 2batA1 VAL 444 HA 0.03 0.18 0.84 -0.75 4.13 4.43 2batA1 VAL 444 HB 0.13 -0.02 -0.09 -0.04 2.12 2.10 2batA1 VAL 444 HG13 0.13 0.04 -0.02 -0.04 0.97 1.08 2batA1 VAL 444 HG23 0.19 0.02 0.10 -0.04 0.95 1.22 2batA1 VAL 445 H -0.03 0.69 0.39 -0.55 8.24 8.74 2batA1 VAL 445 HA -0.03 0.17 0.85 -0.75 4.13 4.36 2batA1 VAL 445 HB 0.20 0.02 0.08 -0.04 2.12 2.38 2batA1 VAL 445 HG13 -0.00 -0.06 -0.21 -0.04 0.97 0.66 2batA1 VAL 445 HG23 0.44 0.03 -0.16 -0.04 0.95 1.21 2batA1 PHE 446 H -0.44 0.45 0.27 -0.55 8.34 8.07 2batA1 PHE 446 HA -0.22 0.12 0.88 -0.75 4.62 4.65 2batA1 PHE 446 HB2 -1.26 -0.03 -0.03 -0.04 3.15 1.79 2batA1 PHE 446 HB3 -0.28 0.06 -0.14 -0.04 3.06 2.65 2batA1 PHE 446 HD2 -0.25 -0.07 -0.61 -0.04 7.28 6.30 2batA1 PHE 446 HE2 -0.45 0.03 -0.15 -0.04 7.38 6.77 2batA1 PHE 446 HZ -2.18 -0.00 -0.09 -0.04 7.32 5.01 2batA1 CYS 447 H -0.14 0.57 0.22 -0.55 8.50 8.59 2batA1 CYS 447 HA -0.27 0.11 1.16 -0.75 4.58 4.83 2batA1 CYS 447 HB2 -0.50 0.02 0.04 -0.04 2.97 2.48 2batA1 CYS 447 HB3 -0.37 0.12 0.03 -0.04 2.97 2.71 2batA1 GLY 448 H -0.11 0.50 0.30 -0.55 8.43 8.57 2batA1 GLY 448 HA2 -0.70 0.13 0.55 -0.51 4.01 3.48 2batA1 GLY 448 HA3 -0.35 -0.02 0.40 -0.51 4.01 3.54 2batA1 THR 449 H -0.41 0.55 0.40 -0.55 8.28 8.27 2batA1 THR 449 HA -0.13 0.09 0.62 -0.75 4.39 4.23 2batA1 THR 449 HB -0.10 0.14 -0.15 -0.04 4.32 4.16 2batA1 THR 449 HG23 -0.07 0.03 -0.41 -0.04 1.22 0.73 2batA1 SER 450 H -0.05 0.15 0.14 -0.55 8.46 8.15 2batA1 SER 450 HA -0.01 0.06 0.85 -0.75 4.49 4.64 2batA1 SER 450 HB2 0.00 -0.01 0.12 -0.04 3.95 4.03 2batA1 SER 450 HB3 -0.02 0.30 0.11 -0.04 3.93 4.27 2batA1 GLY 451 H 0.02 -0.06 -0.15 -0.55 8.43 7.69 2batA1 GLY 451 HA2 0.03 0.15 0.63 -0.51 4.01 4.31 2batA1 GLY 451 HA3 0.04 -0.02 0.31 -0.51 4.01 3.83 2batA1 THR 452 H 0.07 0.11 0.13 -0.55 8.28 8.04 2batA1 THR 452 HA -0.04 0.21 0.55 -0.75 4.39 4.36 2batA1 THR 452 HB 0.02 -0.02 -0.00 -0.04 4.32 4.27 2batA1 THR 452 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 2batA1 TYR 453 H -0.31 0.37 0.22 -0.55 8.29 8.02 2batA1 TYR 453 HA 0.09 0.05 0.65 -0.75 4.56 4.60 2batA1 TYR 453 HB2 0.16 -0.01 0.05 -0.04 3.06 3.22 2batA1 TYR 453 HB3 0.09 0.09 -0.38 -0.04 2.98 2.74 2batA1 TYR 453 HD2 0.12 0.13 -0.34 -0.04 7.15 7.01 2batA1 TYR 453 HE2 0.12 0.05 -0.24 -0.04 6.85 6.74 2batA1 GLY 454 H 0.35 0.13 0.04 -0.55 8.43 8.41 2batA1 GLY 454 HA2 0.12 0.21 0.93 -0.51 4.01 4.76 2batA1 GLY 454 HA3 0.16 -0.03 0.36 -0.51 4.01 3.99 2batA1 THR 455 H 0.15 0.17 0.22 -0.55 8.28 8.27 2batA1 THR 455 HA 0.28 0.17 0.83 -0.75 4.39 4.92 2batA1 THR 455 HB 0.10 -0.04 0.07 -0.04 4.32 4.40 2batA1 THR 455 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 2batA1 GLY 456 H 0.08 0.40 0.27 -0.55 8.43 8.63 2batA1 GLY 456 HA2 -0.36 0.04 0.29 -0.51 4.01 3.47 2batA1 GLY 456 HA3 -1.09 0.10 0.43 -0.51 4.01 2.94 2batA1 SER 457 H -0.89 0.40 0.10 -0.55 8.46 7.53 2batA1 SER 457 HA 0.13 0.13 0.30 -0.75 4.49 4.29 2batA1 SER 457 HB2 -0.02 0.03 -0.09 -0.04 3.95 3.84 2batA1 SER 457 HB3 -0.11 0.03 0.05 -0.04 3.93 3.86 2batA1 TRP 458 H 0.58 0.79 0.15 -0.55 7.97 8.94 2batA1 TRP 458 HA 0.10 0.20 0.98 -0.75 4.62 5.15 2batA1 TRP 458 HB2 0.25 0.03 0.18 -0.04 3.23 3.65 2batA1 TRP 458 HB3 0.14 0.01 0.10 -0.04 3.23 3.45 2batA1 TRP 458 HD1 0.08 0.02 -0.02 -0.04 7.22 7.26 2batA1 TRP 458 HE1 0.06 0.01 -0.05 -0.04 10.20 10.19 2batA1 TRP 458 HE3 0.24 0.17 -0.13 -0.04 7.59 7.82 2batA1 TRP 458 HZ2 0.13 0.02 -0.08 -0.04 7.44 7.47 2batA1 TRP 458 HZ3 0.25 0.21 -0.19 -0.04 7.13 7.35 2batA1 TRP 458 HH2 0.26 0.03 -0.26 -0.04 7.19 7.18 2batA1 PRO 459 HA 0.17 0.19 0.67 -0.51 4.44 4.95 2batA1 PRO 459 HB2 0.09 -0.08 0.05 -0.04 2.28 2.30 2batA1 PRO 459 HB3 0.11 -0.03 0.05 -0.04 2.02 2.11 2batA1 PRO 459 HG2 0.08 0.04 -0.15 -0.04 2.03 1.96 2batA1 PRO 459 HG3 0.06 0.03 -0.04 -0.04 2.03 2.04 2batA1 PRO 459 HD2 0.09 0.22 0.09 -0.04 3.68 4.04 2batA1 PRO 459 HD3 0.09 -0.01 -0.33 -0.04 3.65 3.36 2batA1 ASP 460 H 0.11 0.16 0.12 -0.55 8.40 8.24 2batA1 ASP 460 HA 0.10 0.02 0.25 -0.75 4.63 4.26 2batA1 ASP 460 HB2 0.11 0.11 0.07 -0.04 2.71 2.96 2batA1 ASP 460 HB3 0.09 -0.03 0.15 -0.04 2.70 2.86 2batA1 GLY 461 H 0.07 0.08 -0.08 -0.55 8.43 7.96 2batA1 GLY 461 HA2 0.06 0.02 0.21 -0.51 4.01 3.78 2batA1 GLY 461 HA3 0.07 0.25 0.68 -0.51 4.01 4.50 2batA1 ALA 462 H 0.08 -0.01 -0.29 -0.55 8.40 7.64 2batA1 ALA 462 HA 0.08 0.12 0.24 -0.75 4.34 4.03 2batA1 ALA 462 HB3 0.12 -0.00 -0.19 -0.04 1.41 1.29 2batA1 ASN 463 H 0.00 0.23 0.11 -0.55 8.53 8.33 2batA1 ASN 463 HA -0.14 0.13 0.82 -0.75 4.76 4.82 2batA1 ASN 463 HB2 -0.35 0.11 0.10 -0.04 2.88 2.70 2batA1 ASN 463 HB3 -0.91 0.01 0.20 -0.04 2.79 2.05 2batA1 ASN 463 HD21 -0.39 0.02 -0.01 -0.04 7.03 6.60 2batA1 ASN 463 HD22 -0.47 0.06 0.01 -0.04 7.74 7.29 2batA1 ILE 464 H -0.06 0.24 0.02 -0.55 8.25 7.90 2batA1 ILE 464 HA 0.07 0.08 0.30 -0.75 4.18 3.87 2batA1 ILE 464 HB -0.04 0.03 0.13 -0.04 1.89 1.96 2batA1 ILE 464 HG12 0.02 0.00 -0.01 -0.04 1.49 1.46 2batA1 ILE 464 HG13 -0.08 -0.00 0.03 -0.04 1.21 1.12 2batA1 ILE 464 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 2batA1 ILE 464 HD13 -0.15 -0.00 -0.00 -0.04 0.88 0.69 2batA1 ASN 465 H -0.17 0.03 -0.44 -0.55 8.53 7.40 2batA1 ASN 465 HA 0.03 0.16 0.43 -0.75 4.76 4.62 2batA1 ASN 465 HB2 -0.18 -0.03 -0.02 -0.04 2.88 2.60 2batA1 ASN 465 HB3 0.06 0.06 0.07 -0.04 2.79 2.94 2batA1 ASN 465 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 2batA1 ASN 465 HD22 0.01 0.08 0.00 -0.04 7.74 7.79 2batA1 PHE 466 H 0.02 0.47 -0.25 -0.55 8.34 8.03 2batA1 PHE 466 HA 0.05 0.19 0.90 -0.75 4.62 5.00 2batA1 PHE 466 HB2 0.06 0.05 0.04 -0.04 3.15 3.26 2batA1 PHE 466 HB3 0.04 0.03 0.07 -0.04 3.06 3.16 2batA1 PHE 466 HD2 0.04 0.08 -0.18 -0.04 7.28 7.18 2batA1 PHE 466 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 2batA1 PHE 466 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 2batA1 MET 467 H 0.20 0.08 -0.21 -0.55 8.47 7.99 2batA1 MET 467 HA 0.20 0.08 0.45 -0.75 4.52 4.49 2batA1 MET 467 HB2 0.31 0.05 0.00 -0.04 2.15 2.47 2batA1 MET 467 HB3 0.53 0.14 -0.01 -0.04 2.03 2.65 2batA1 MET 467 HG2 0.21 -0.03 -0.08 -0.04 2.63 2.68 2batA1 MET 467 HG3 0.47 -0.11 -0.10 -0.04 2.56 2.79 2batA1 MET 467 HE3 0.03 0.03 -0.08 -0.04 2.10 2.05 2batA1 PRO 468 HA 0.14 0.02 0.61 -0.51 4.44 4.70 2batA1 PRO 468 HB2 0.09 0.04 -0.00 -0.04 2.28 2.37 2batA1 PRO 468 HB3 0.06 0.02 0.14 -0.04 2.02 2.21 2batA1 PRO 468 HG2 -0.02 -0.04 0.00 -0.04 2.03 1.94 2batA1 PRO 468 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2batA1 PRO 468 HD2 0.10 0.02 0.22 -0.04 3.68 3.97 2batA1 PRO 468 HD3 0.08 0.23 0.19 -0.04 3.65 4.10 2batA1 ILE 469 H 0.20 0.10 0.03 -0.55 8.25 8.03 2batA1 ILE 469 HA 0.34 0.19 0.61 -0.75 4.18 4.57 2batA1 ILE 469 HB 0.33 0.01 0.18 -0.04 1.89 2.38 2batA1 ILE 469 HG12 0.16 0.01 0.10 -0.04 1.49 1.72 2batA1 ILE 469 HG13 0.21 -0.06 0.09 -0.04 1.21 1.41 2batA1 ILE 469 HG23 0.13 0.03 -0.06 -0.04 0.93 0.99 2batA1 ILE 469 HD13 0.24 0.01 0.06 -0.04 0.88 1.15