============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 8 1.000 61.373 60.597 65.656 -99.200 -91.000 HIS 13 0.900 67.229 58.992 74.722 -99.200 -91.000 TYR 16 0.840 65.951 66.581 69.819 -99.200 -91.000 PHE 24 1.000 82.758 67.229 60.578 -99.200 -91.000 PHE 25 1.000 75.175 68.170 62.717 -99.200 -91.000 PHE 31 1.000 67.316 61.572 46.869 -99.200 -91.000 PHE 40 1.000 77.478 75.905 27.766 -99.200 -91.000 TYR 47 0.840 64.193 76.013 42.720 -99.200 -91.000 HIS 53 0.900 61.636 67.152 33.746 -99.200 -91.000 PHE 57 1.000 61.336 60.222 41.002 -99.200 -91.000 PHE 60 1.000 62.395 55.332 49.759 -99.200 -91.000 PHE 62 1.000 68.589 63.672 56.919 -99.200 -91.000 PHE 67 1.000 82.303 62.119 60.830 -99.200 -91.000 TYR 69 0.840 90.788 65.561 66.590 -99.200 -91.000 TYR 71 0.840 91.187 68.976 70.194 -99.200 -91.000 TYR 76 0.840 87.387 64.627 63.158 -99.200 -91.000 PHE 81 1.000 72.108 58.906 65.448 -99.200 -91.000 PHE 83 1.000 67.077 59.974 62.363 -99.200 -91.000 TYR 84 0.840 65.034 52.777 57.522 -99.200 -91.000 PHE 86 1.000 54.539 56.188 53.280 -99.200 -91.000 PHE 90 1.000 47.048 64.414 63.605 -99.200 -91.000 PHE 99 1.000 55.580 57.420 47.461 -99.200 -91.000 PHE 108 1.000 72.685 50.679 44.308 -99.200 -91.000 PHE 114 1.000 65.367 51.545 51.821 -99.200 -91.000 PHE 116 1.000 62.475 48.594 48.930 -99.200 -91.000 PHE 120 1.000 57.448 52.269 50.496 -99.200 -91.000 TYR 126 0.840 57.661 63.378 55.822 -99.200 -91.000 TYR 139 0.840 43.372 68.090 66.386 -99.200 -91.000 PHE 148 1.000 13.097 52.341 80.514 -99.200 -91.000 PHE 176 1.000 9.754 57.349 73.256 -99.200 -91.000 TYR 182 0.840 22.192 60.322 76.547 -99.200 -91.000 TRP 187 1.040 14.206 67.206 84.018 -99.200 -91.000 TRP6 187 1.020 12.956 67.456 86.010 -99.200 -91.000 TYR 189 0.840 19.887 62.218 89.205 -99.200 -91.000 HIS 194 0.900 31.116 60.750 81.269 -99.200 -91.000 TYR 206 0.840 27.274 48.844 77.575 -99.200 -91.000 HIS 225 0.900 45.089 71.315 75.231 -99.200 -91.000 PHE 238 1.000 64.339 62.862 60.021 -99.200 -91.000 HIS 243 0.900 63.031 73.892 64.751 -99.200 -91.000 HIS 255 0.900 80.640 63.042 46.985 -99.200 -91.000 HIS 263 0.900 63.814 64.678 46.893 -99.200 -91.000 HIS 266 0.900 58.353 69.437 48.149 -99.200 -91.000 PHE 268 1.000 62.160 65.536 55.927 -99.200 -91.000 TYR 269 0.840 61.707 76.184 56.493 -99.200 -91.000 PHE 279 1.000 66.155 75.204 47.336 -99.200 -91.000 PHE 287 1.000 70.288 70.964 55.893 -99.200 -91.000 PHE 302 1.000 91.319 69.460 48.783 -99.200 -91.000 PHE 323 1.000 94.429 63.912 49.244 -99.200 -91.000 PHE 334 1.000 75.263 56.037 69.248 -99.200 -91.000 TYR 337 0.840 78.658 52.358 58.845 -99.200 -91.000 HIS 340 0.900 77.265 51.920 48.207 -99.200 -91.000 TYR 344 0.840 79.955 52.522 54.147 -99.200 -91.000 TYR 347 0.840 82.183 55.896 58.778 -99.200 -91.000 PHE 353 1.000 85.001 68.895 56.438 -99.200 -91.000 TYR 359 0.840 96.904 68.394 50.224 -99.200 -91.000 PHE 363 1.000 99.128 72.870 50.783 -99.200 -91.000 HIS 370 0.900 90.729 69.094 64.729 -99.200 -91.000 PHE 381 1.000 87.512 74.655 49.788 -99.200 -91.000 PHE 382 1.000 82.018 77.568 56.044 -99.200 -91.000 PHE 386 1.000 79.769 68.496 41.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1sB1 MET 1 HA -0.13 -0.07 0.26 -0.75 4.52 3.82 2a1sB1 MET 1 HB2 -0.03 -0.05 0.01 -0.04 2.15 2.04 2a1sB1 MET 1 HB3 -0.07 0.00 -0.09 -0.04 2.03 1.82 2a1sB1 MET 1 HG2 -0.29 0.01 0.09 -0.04 2.63 2.39 2a1sB1 MET 1 HG3 -0.32 0.02 0.09 -0.04 2.56 2.31 2a1sB1 MET 1 HE3 -0.16 0.00 0.01 -0.04 2.10 1.92 2a1sB1 GLU 2 H -0.06 0.13 0.10 -0.55 8.60 8.22 2a1sB1 GLU 2 HA 0.08 0.17 0.85 -0.75 4.29 4.64 2a1sB1 GLU 2 HB2 -0.06 -0.02 0.21 -0.04 2.09 2.19 2a1sB1 GLU 2 HB3 -0.05 -0.01 0.04 -0.04 1.99 1.92 2a1sB1 GLU 2 HG2 -0.04 -0.01 -0.05 -0.04 2.34 2.20 2a1sB1 GLU 2 HG3 -0.06 -0.00 0.02 -0.04 2.34 2.26 2a1sB1 ILE 3 H 0.01 0.68 0.34 -0.55 8.25 8.74 2a1sB1 ILE 3 HA 0.05 0.11 0.85 -0.75 4.18 4.44 2a1sB1 ILE 3 HB -0.32 -0.00 0.11 -0.04 1.89 1.63 2a1sB1 ILE 3 HG12 -0.04 0.00 -0.11 -0.04 1.49 1.30 2a1sB1 ILE 3 HG13 0.01 0.07 -0.16 -0.04 1.21 1.09 2a1sB1 ILE 3 HG23 0.43 -0.01 -0.22 -0.04 0.93 1.09 2a1sB1 ILE 3 HD13 -0.04 -0.04 -0.31 -0.04 0.88 0.46 2a1sB1 ILE 4 H 0.07 0.19 0.17 -0.55 8.25 8.13 2a1sB1 ILE 4 HA 0.11 0.19 0.85 -0.75 4.18 4.57 2a1sB1 ILE 4 HB -0.05 0.37 0.28 -0.04 1.89 2.44 2a1sB1 ILE 4 HG12 -0.04 0.03 0.02 -0.04 1.49 1.46 2a1sB1 ILE 4 HG13 -0.01 -0.18 -0.13 -0.04 1.21 0.84 2a1sB1 ILE 4 HG23 -0.25 -0.02 -0.20 -0.04 0.93 0.42 2a1sB1 ILE 4 HD13 -0.13 0.01 -0.02 -0.04 0.88 0.70 2a1sB1 ARG 5 H 0.04 0.60 0.12 -0.55 8.46 8.66 2a1sB1 ARG 5 HA 0.05 0.02 0.29 -0.75 4.34 3.95 2a1sB1 ARG 5 HB2 0.04 0.27 -0.28 -0.04 1.90 1.88 2a1sB1 ARG 5 HB3 0.04 -0.09 0.05 -0.04 1.80 1.76 2a1sB1 ARG 5 HG2 0.06 -0.10 -0.05 -0.04 1.67 1.54 2a1sB1 ARG 5 HG3 0.03 0.02 0.13 -0.04 1.67 1.80 2a1sB1 ARG 5 HD2 0.04 -0.07 -0.01 -0.04 3.22 3.14 2a1sB1 ARG 5 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 2a1sB1 SER 6 H 0.04 0.17 -0.08 -0.55 8.46 8.04 2a1sB1 SER 6 HA 0.06 0.09 0.37 -0.75 4.49 4.26 2a1sB1 SER 6 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 2a1sB1 SER 6 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 2a1sB1 ASN 7 H 0.10 0.46 -0.59 -0.55 8.53 7.95 2a1sB1 ASN 7 HA 0.04 0.12 0.56 -0.75 4.76 4.73 2a1sB1 ASN 7 HB2 0.03 -0.12 0.04 -0.04 2.88 2.80 2a1sB1 ASN 7 HB3 0.09 -0.01 0.03 -0.04 2.79 2.87 2a1sB1 ASN 7 HD21 -0.03 -0.04 0.08 -0.04 7.03 7.00 2a1sB1 ASN 7 HD22 0.00 0.10 0.38 -0.04 7.74 8.18 2a1sB1 PHE 8 H 0.23 0.37 -0.09 -0.55 8.34 8.31 2a1sB1 PHE 8 HA 0.08 0.06 0.03 -0.75 4.62 4.04 2a1sB1 PHE 8 HB2 0.10 0.05 -0.06 -0.04 3.15 3.20 2a1sB1 PHE 8 HB3 0.07 0.05 0.18 -0.04 3.06 3.31 2a1sB1 PHE 8 HD2 0.17 -0.00 -0.09 -0.04 7.28 7.31 2a1sB1 PHE 8 HE2 0.14 0.03 -0.09 -0.04 7.38 7.42 2a1sB1 PHE 8 HZ -0.01 0.02 -0.22 -0.04 7.32 7.07 2a1sB1 LYS 9 H 0.15 0.18 0.04 -0.55 8.42 8.24 2a1sB1 LYS 9 HA -0.19 0.08 0.39 -0.75 4.32 3.85 2a1sB1 LYS 9 HB2 0.06 0.01 0.13 -0.04 1.87 2.02 2a1sB1 LYS 9 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 2a1sB1 LYS 9 HG2 0.08 0.02 0.04 -0.04 1.46 1.56 2a1sB1 LYS 9 HG3 0.21 0.03 0.08 -0.04 1.46 1.74 2a1sB1 LYS 9 HD2 0.10 0.04 0.02 -0.04 1.69 1.81 2a1sB1 LYS 9 HD3 0.07 0.00 0.02 -0.04 1.68 1.73 2a1sB1 LYS 9 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2a1sB1 LYS 9 HE3 0.05 0.02 -0.01 -0.04 2.99 3.02 2a1sB1 SER 10 H 0.03 0.16 -0.24 -0.55 8.46 7.86 2a1sB1 SER 10 HA 0.06 0.07 0.43 -0.75 4.49 4.30 2a1sB1 SER 10 HB2 0.04 0.01 0.17 -0.04 3.95 4.13 2a1sB1 SER 10 HB3 0.03 -0.02 0.09 -0.04 3.93 3.99 2a1sB1 ASN 11 H -0.07 0.09 -0.77 -0.55 8.53 7.23 2a1sB1 ASN 11 HA -0.27 -0.02 0.43 -0.75 4.76 4.15 2a1sB1 ASN 11 HB2 -0.03 0.25 -0.41 -0.04 2.88 2.65 2a1sB1 ASN 11 HB3 -0.07 0.00 -0.03 -0.04 2.79 2.66 2a1sB1 ASN 11 HD21 -0.06 -0.06 0.05 -0.04 7.03 6.91 2a1sB1 ASN 11 HD22 -0.02 0.06 0.04 -0.04 7.74 7.78 2a1sB1 LEU 12 H -0.22 0.17 0.21 -0.55 8.37 7.98 2a1sB1 LEU 12 HA -0.46 0.07 0.44 -0.75 4.35 3.65 2a1sB1 LEU 12 HB2 -0.60 0.13 0.20 -0.04 1.64 1.33 2a1sB1 LEU 12 HB3 -0.36 0.01 0.16 -0.04 1.64 1.41 2a1sB1 LEU 12 HG -1.19 -0.03 -0.10 -0.04 1.64 0.28 2a1sB1 LEU 12 HD13 -0.70 -0.01 -0.02 -0.04 0.93 0.15 2a1sB1 LEU 12 HD23 -0.31 0.00 -0.03 -0.04 0.89 0.51 2a1sB1 HIS 13 H -0.02 0.14 -0.08 -0.55 8.41 7.91 2a1sB1 HIS 13 HA -0.10 0.09 0.47 -0.75 4.63 4.33 2a1sB1 HIS 13 HB2 0.00 0.04 0.01 -0.04 3.26 3.27 2a1sB1 HIS 13 HB3 -0.05 0.04 0.09 -0.04 3.20 3.23 2a1sB1 HIS 13 HD2 0.03 0.03 -0.13 -0.04 6.97 6.85 2a1sB1 HIS 13 HE1 -0.03 0.15 -0.24 -0.04 7.75 7.59 2a1sB1 LYS 14 H -0.82 0.18 -0.27 -0.55 8.42 6.96 2a1sB1 LYS 14 HA 0.06 0.04 0.35 -0.75 4.32 4.01 2a1sB1 LYS 14 HB2 0.07 0.13 0.02 -0.04 1.87 2.05 2a1sB1 LYS 14 HB3 0.30 0.01 0.03 -0.04 1.79 2.08 2a1sB1 LYS 14 HG2 -0.30 -0.06 0.01 -0.04 1.46 1.07 2a1sB1 LYS 14 HG3 -0.63 0.01 0.05 -0.04 1.46 0.85 2a1sB1 LYS 14 HD2 -0.09 0.04 0.02 -0.04 1.69 1.63 2a1sB1 LYS 14 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.59 2a1sB1 LYS 14 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2a1sB1 LYS 14 HE3 -0.12 0.03 0.06 -0.04 2.99 2.92 2a1sB1 VAL 15 H -0.19 0.29 -0.32 -0.55 8.24 7.47 2a1sB1 VAL 15 HA -0.26 0.04 0.33 -0.75 4.13 3.49 2a1sB1 VAL 15 HB -0.25 0.13 0.11 -0.04 2.12 2.07 2a1sB1 VAL 15 HG13 -0.13 -0.01 -0.12 -0.04 0.97 0.68 2a1sB1 VAL 15 HG23 -0.38 0.03 -0.01 -0.04 0.95 0.56 2a1sB1 TYR 16 H -0.06 0.47 -0.07 -0.55 8.29 8.08 2a1sB1 TYR 16 HA -0.03 0.07 0.47 -0.75 4.56 4.31 2a1sB1 TYR 16 HB2 0.01 0.04 0.17 -0.04 3.06 3.24 2a1sB1 TYR 16 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 2a1sB1 TYR 16 HD2 -0.05 -0.03 -0.08 -0.04 7.15 6.95 2a1sB1 TYR 16 HE2 -0.08 -0.01 -0.10 -0.04 6.85 6.61 2a1sB1 GLN 17 H 0.13 0.61 -0.15 -0.55 8.47 8.52 2a1sB1 GLN 17 HA 0.12 0.02 0.39 -0.75 4.36 4.13 2a1sB1 GLN 17 HB2 0.13 0.03 0.08 -0.04 2.15 2.35 2a1sB1 GLN 17 HB3 0.13 0.12 0.13 -0.04 2.02 2.36 2a1sB1 GLN 17 HG2 0.10 -0.01 -0.12 -0.04 2.40 2.33 2a1sB1 GLN 17 HG3 0.10 -0.03 0.01 -0.04 2.39 2.42 2a1sB1 GLN 17 HE21 0.10 -0.02 -0.05 -0.04 6.97 6.96 2a1sB1 GLN 17 HE22 0.08 0.00 -0.07 -0.04 7.69 7.66 2a1sB1 ALA 18 H 0.13 0.57 -0.12 -0.55 8.40 8.43 2a1sB1 ALA 18 HA 0.10 0.00 0.31 -0.75 4.34 3.99 2a1sB1 ALA 18 HB3 0.21 -0.01 0.04 -0.04 1.41 1.61 2a1sB1 ILE 19 H 0.11 0.54 -0.19 -0.55 8.25 8.16 2a1sB1 ILE 19 HA 0.37 -0.02 0.45 -0.75 4.18 4.23 2a1sB1 ILE 19 HB 0.08 0.10 0.16 -0.04 1.89 2.19 2a1sB1 ILE 19 HG12 -0.42 -0.05 -0.04 -0.04 1.49 0.94 2a1sB1 ILE 19 HG13 -0.07 -0.02 0.02 -0.04 1.21 1.11 2a1sB1 ILE 19 HG23 0.11 -0.01 -0.26 -0.04 0.93 0.73 2a1sB1 ILE 19 HD13 -0.08 -0.04 -0.12 -0.04 0.88 0.60 2a1sB1 GLU 20 H 0.13 0.53 -0.15 -0.55 8.60 8.57 2a1sB1 GLU 20 HA 0.10 0.02 0.46 -0.75 4.29 4.12 2a1sB1 GLU 20 HB2 0.08 0.04 0.14 -0.04 2.09 2.31 2a1sB1 GLU 20 HB3 0.10 0.11 0.27 -0.04 1.99 2.43 2a1sB1 GLU 20 HG2 0.07 -0.00 -0.16 -0.04 2.34 2.21 2a1sB1 GLU 20 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 2a1sB1 GLU 21 H 0.12 0.45 -0.16 -0.55 8.60 8.46 2a1sB1 GLU 21 HA 0.09 0.20 0.67 -0.75 4.29 4.49 2a1sB1 GLU 21 HB2 0.07 -0.08 0.16 -0.04 2.09 2.19 2a1sB1 GLU 21 HB3 0.07 -0.06 -0.00 -0.04 1.99 1.95 2a1sB1 GLU 21 HG2 0.08 0.30 0.09 -0.04 2.34 2.77 2a1sB1 GLU 21 HG3 0.07 0.01 -0.04 -0.04 2.34 2.34 2a1sB1 ALA 22 H 0.15 0.33 -0.45 -0.55 8.40 7.88 2a1sB1 ALA 22 HA 0.09 0.03 0.64 -0.75 4.34 4.35 2a1sB1 ALA 22 HB3 0.13 0.06 0.12 -0.04 1.41 1.67 2a1sB1 ASP 23 H 0.09 0.58 0.55 -0.55 8.40 9.07 2a1sB1 ASP 23 HA 0.14 0.17 0.87 -0.75 4.63 5.07 2a1sB1 ASP 23 HB2 0.46 0.01 0.07 -0.04 2.71 3.21 2a1sB1 ASP 23 HB3 0.34 -0.13 0.22 -0.04 2.70 3.09 2a1sB1 PHE 24 H -0.16 0.31 0.18 -0.55 8.34 8.11 2a1sB1 PHE 24 HA -0.55 0.12 0.23 -0.75 4.62 3.67 2a1sB1 PHE 24 HB2 -0.24 0.14 0.17 -0.04 3.15 3.18 2a1sB1 PHE 24 HB3 -0.10 0.18 0.46 -0.04 3.06 3.55 2a1sB1 PHE 24 HD2 -0.05 0.03 -0.37 -0.04 7.28 6.86 2a1sB1 PHE 24 HE2 -0.27 -0.05 -0.11 -0.04 7.38 6.90 2a1sB1 PHE 24 HZ -0.66 0.02 -0.08 -0.04 7.32 6.56 2a1sB1 PHE 25 H -0.26 0.56 0.31 -0.55 8.34 8.40 2a1sB1 PHE 25 HA 0.14 0.16 0.94 -0.75 4.62 5.11 2a1sB1 PHE 25 HB2 0.19 0.00 -0.07 -0.04 3.15 3.23 2a1sB1 PHE 25 HB3 0.16 -0.02 0.01 -0.04 3.06 3.16 2a1sB1 PHE 25 HD2 0.12 -0.04 -0.04 -0.04 7.28 7.28 2a1sB1 PHE 25 HE2 0.10 0.18 -0.00 -0.04 7.38 7.61 2a1sB1 PHE 25 HZ 0.08 0.05 -0.01 -0.04 7.32 7.40 2a1sB1 ALA 26 H 0.40 0.53 0.35 -0.55 8.40 9.14 2a1sB1 ALA 26 HA 0.13 0.12 1.02 -0.75 4.34 4.86 2a1sB1 ALA 26 HB3 0.16 -0.04 0.07 -0.04 1.41 1.56 2a1sB1 ILE 27 H 0.04 0.74 0.48 -0.55 8.25 8.96 2a1sB1 ILE 27 HA 0.02 0.44 1.09 -0.75 4.18 4.99 2a1sB1 ILE 27 HB -0.30 -0.09 0.12 -0.04 1.89 1.58 2a1sB1 ILE 27 HG12 -0.05 0.17 0.01 -0.04 1.49 1.57 2a1sB1 ILE 27 HG13 -0.05 -0.15 -0.23 -0.04 1.21 0.74 2a1sB1 ILE 27 HG23 0.27 0.02 -0.16 -0.04 0.93 1.01 2a1sB1 ILE 27 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.69 2a1sB1 ASP 28 H -0.31 0.42 0.32 -0.55 8.40 8.28 2a1sB1 ASP 28 HA -0.07 -0.02 0.46 -0.75 4.63 4.25 2a1sB1 ASP 28 HB2 -0.04 0.13 -0.03 -0.04 2.71 2.72 2a1sB1 ASP 28 HB3 -0.05 0.03 0.08 -0.04 2.70 2.72 2a1sB1 GLY 29 H -0.03 0.14 0.22 -0.55 8.43 8.21 2a1sB1 GLY 29 HA2 -0.02 0.29 1.17 -0.51 4.01 4.94 2a1sB1 GLY 29 HA3 0.21 0.04 0.37 -0.51 4.01 4.11 2a1sB1 GLU 30 H 0.05 0.62 0.40 -0.55 8.60 9.12 2a1sB1 GLU 30 HA -0.49 0.16 0.92 -0.75 4.29 4.12 2a1sB1 GLU 30 HB2 0.12 -0.01 0.18 -0.04 2.09 2.34 2a1sB1 GLU 30 HB3 -0.00 0.08 0.01 -0.04 1.99 2.04 2a1sB1 GLU 30 HG2 -0.02 -0.08 -0.18 -0.04 2.34 2.01 2a1sB1 GLU 30 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 2a1sB1 PHE 31 H -0.42 0.15 0.14 -0.55 8.34 7.65 2a1sB1 PHE 31 HA -0.50 0.37 1.12 -0.75 4.62 4.87 2a1sB1 PHE 31 HB2 -0.22 -0.03 -0.05 -0.04 3.15 2.81 2a1sB1 PHE 31 HB3 -0.29 0.08 0.02 -0.04 3.06 2.83 2a1sB1 PHE 31 HD2 -0.19 0.07 -0.31 -0.04 7.28 6.81 2a1sB1 PHE 31 HE2 0.01 -0.05 -0.12 -0.04 7.38 7.18 2a1sB1 PHE 31 HZ 0.08 -0.14 -0.17 -0.04 7.32 7.05 2a1sB1 SER 32 H -0.35 0.68 0.34 -0.55 8.46 8.58 2a1sB1 SER 32 HA 0.10 0.04 0.61 -0.75 4.49 4.49 2a1sB1 SER 32 HB2 0.41 -0.09 0.26 -0.04 3.95 4.48 2a1sB1 SER 32 HB3 0.49 0.02 0.27 -0.04 3.93 4.67 2a1sB1 GLY 33 H -0.04 0.32 -0.06 -0.55 8.43 8.11 2a1sB1 GLY 33 HA2 -0.15 0.01 0.24 -0.51 4.01 3.60 2a1sB1 GLY 33 HA3 -0.53 0.03 0.34 -0.51 4.01 3.34 2a1sB1 ILE 34 H -0.36 0.06 0.09 -0.55 8.25 7.50 2a1sB1 ILE 34 HA -0.12 0.19 0.85 -0.75 4.18 4.35 2a1sB1 ILE 34 HB -0.10 -0.04 0.20 -0.04 1.89 1.90 2a1sB1 ILE 34 HG12 0.03 0.04 -0.04 -0.04 1.49 1.48 2a1sB1 ILE 34 HG13 -0.07 -0.13 -0.17 -0.04 1.21 0.79 2a1sB1 ILE 34 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.83 2a1sB1 ILE 34 HD13 -0.08 0.01 0.00 -0.04 0.88 0.77 2a1sB1 SER 35 H -0.14 0.10 0.17 -0.55 8.46 8.04 2a1sB1 SER 35 HA 0.16 0.46 1.01 -0.75 4.49 5.37 2a1sB1 SER 35 HB2 0.03 -0.02 -0.17 -0.04 3.95 3.76 2a1sB1 SER 35 HB3 0.01 0.09 0.03 -0.04 3.93 4.01 2a1sB1 ASP 36 H 0.19 0.44 0.27 -0.55 8.40 8.75 2a1sB1 ASP 36 HA 0.23 0.10 0.50 -0.75 4.63 4.71 2a1sB1 ASP 36 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 2a1sB1 ASP 36 HB3 0.11 0.03 0.05 -0.04 2.70 2.84 2a1sB1 GLY 37 H -0.03 0.04 -0.36 -0.55 8.43 7.54 2a1sB1 GLY 37 HA2 -0.04 0.11 0.63 -0.51 4.01 4.20 2a1sB1 GLY 37 HA3 -0.14 0.00 0.29 -0.51 4.01 3.65 2a1sB1 PRO 38 HA -0.02 0.18 0.59 -0.51 4.44 4.68 2a1sB1 PRO 38 HB2 0.01 -0.11 0.16 -0.04 2.28 2.30 2a1sB1 PRO 38 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2a1sB1 PRO 38 HG2 0.03 0.02 -0.07 -0.04 2.03 1.96 2a1sB1 PRO 38 HG3 -0.01 0.07 0.03 -0.04 2.03 2.08 2a1sB1 PRO 38 HD2 -0.21 0.01 0.10 -0.04 3.68 3.53 2a1sB1 PRO 38 HD3 -0.23 0.17 0.11 -0.04 3.65 3.66 2a1sB1 SER 39 H 0.01 0.10 0.04 -0.55 8.46 8.06 2a1sB1 SER 39 HA 0.02 0.06 -0.05 -0.75 4.49 3.76 2a1sB1 SER 39 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2a1sB1 SER 39 HB3 -0.00 0.13 0.26 -0.04 3.93 4.27 2a1sB1 PHE 47 HA -0.01 0.02 0.17 -0.75 4.62 4.05 2a1sB1 PHE 47 HB2 -0.00 -0.04 0.04 -0.04 3.15 3.11 2a1sB1 PHE 47 HB3 -0.00 -0.03 -0.01 -0.04 3.06 2.97 2a1sB1 PHE 47 HD2 -0.00 0.01 0.04 -0.04 7.28 7.28 2a1sB1 PHE 47 HE2 -0.00 0.01 0.02 -0.04 7.38 7.36 2a1sB1 PHE 47 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 2a1sB1 ASP 48 H 0.09 0.14 0.09 -0.55 8.40 8.17 2a1sB1 ASP 48 HA 0.06 -0.03 0.40 -0.75 4.63 4.31 2a1sB1 ASP 48 HB2 0.04 0.01 -0.01 -0.04 2.71 2.71 2a1sB1 ASP 48 HB3 0.03 -0.10 0.04 -0.04 2.70 2.64 2a1sB1 THR 49 H 0.03 -0.00 0.22 -0.55 8.28 7.98 2a1sB1 THR 49 HA 0.04 0.30 0.75 -0.75 4.39 4.72 2a1sB1 THR 49 HB 0.02 -0.01 0.20 -0.04 4.32 4.48 2a1sB1 THR 49 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 2a1sB1 PRO 50 HA 0.04 0.13 0.44 -0.51 4.44 4.54 2a1sB1 PRO 50 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 2a1sB1 PRO 50 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 2a1sB1 PRO 50 HG2 0.02 -0.07 0.13 -0.04 2.03 2.07 2a1sB1 PRO 50 HG3 0.02 0.14 0.10 -0.04 2.03 2.24 2a1sB1 PRO 50 HD2 0.02 0.10 0.28 -0.04 3.68 4.05 2a1sB1 PRO 50 HD3 0.02 0.27 0.20 -0.04 3.65 4.11 2a1sB1 GLU 51 H 0.03 0.17 -0.13 -0.55 8.60 8.13 2a1sB1 GLU 51 HA 0.08 0.04 0.53 -0.75 4.29 4.17 2a1sB1 GLU 51 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 2a1sB1 GLU 51 HB3 0.03 -0.00 0.09 -0.04 1.99 2.06 2a1sB1 GLU 51 HG2 0.03 0.07 -0.01 -0.04 2.34 2.40 2a1sB1 GLU 51 HG3 0.05 0.04 -0.16 -0.04 2.34 2.23 2a1sB1 GLU 52 H 0.03 0.07 -0.24 -0.55 8.60 7.92 2a1sB1 GLU 52 HA 0.01 0.08 0.44 -0.75 4.29 4.07 2a1sB1 GLU 52 HB2 0.03 0.14 0.20 -0.04 2.09 2.42 2a1sB1 GLU 52 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2a1sB1 GLU 52 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 2a1sB1 GLU 52 HG3 0.02 -0.06 0.10 -0.04 2.34 2.35 2a1sB1 ARG 53 H 0.03 0.48 -0.15 -0.55 8.46 8.28 2a1sB1 ARG 53 HA -0.01 0.03 0.47 -0.75 4.34 4.08 2a1sB1 ARG 53 HB2 0.03 0.10 0.02 -0.04 1.90 2.01 2a1sB1 ARG 53 HB3 0.02 -0.02 -0.11 -0.04 1.80 1.66 2a1sB1 ARG 53 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 2a1sB1 ARG 53 HG3 0.02 0.00 -0.06 -0.04 1.67 1.59 2a1sB1 ARG 53 HD2 0.01 0.12 -0.06 -0.04 3.22 3.23 2a1sB1 ARG 53 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.06 2a1sB1 TYR 54 H 0.12 0.42 -0.27 -0.55 8.29 8.00 2a1sB1 TYR 54 HA -0.12 0.03 0.47 -0.75 4.56 4.19 2a1sB1 TYR 54 HB2 -0.05 -0.02 0.08 -0.04 3.06 3.03 2a1sB1 TYR 54 HB3 -0.04 0.08 0.17 -0.04 2.98 3.15 2a1sB1 TYR 54 HD2 -0.24 -0.04 -0.08 -0.04 7.15 6.74 2a1sB1 TYR 54 HE2 -0.57 0.08 -0.28 -0.04 6.85 6.04 2a1sB1 GLN 55 H -0.02 0.34 -0.19 -0.55 8.47 8.05 2a1sB1 GLN 55 HA -0.36 0.13 0.43 -0.75 4.36 3.81 2a1sB1 GLN 55 HB2 -0.03 0.05 0.17 -0.04 2.15 2.31 2a1sB1 GLN 55 HB3 -0.09 -0.00 -0.04 -0.04 2.02 1.84 2a1sB1 GLN 55 HG2 -0.04 -0.02 0.04 -0.04 2.40 2.33 2a1sB1 GLN 55 HG3 -0.10 0.09 0.08 -0.04 2.39 2.42 2a1sB1 GLN 55 HE21 0.15 -0.33 0.16 -0.04 6.97 6.92 2a1sB1 GLN 55 HE22 0.12 0.53 0.24 -0.04 7.69 8.54 2a1sB1 LYS 56 H -0.11 0.41 -0.17 -0.55 8.42 8.00 2a1sB1 LYS 56 HA -0.24 0.06 0.49 -0.75 4.32 3.87 2a1sB1 LYS 56 HB2 -0.06 0.06 0.21 -0.04 1.87 2.04 2a1sB1 LYS 56 HB3 -0.05 -0.03 0.00 -0.04 1.79 1.67 2a1sB1 LYS 56 HG2 -0.09 -0.02 0.04 -0.04 1.46 1.35 2a1sB1 LYS 56 HG3 -0.05 0.08 0.04 -0.04 1.46 1.49 2a1sB1 LYS 56 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2a1sB1 LYS 56 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2a1sB1 LYS 56 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2a1sB1 LYS 56 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2a1sB1 LEU 57 H -0.12 0.43 -0.02 -0.55 8.37 8.12 2a1sB1 LEU 57 HA -0.07 -0.03 0.33 -0.75 4.35 3.83 2a1sB1 LEU 57 HB2 -0.15 0.23 0.14 -0.04 1.64 1.82 2a1sB1 LEU 57 HB3 -0.17 0.01 -0.11 -0.04 1.64 1.32 2a1sB1 LEU 57 HG -0.05 -0.04 -0.03 -0.04 1.64 1.48 2a1sB1 LEU 57 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2a1sB1 LEU 57 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2a1sB1 LYS 58 H -0.38 0.39 -0.52 -0.55 8.42 7.36 2a1sB1 LYS 58 HA -0.37 -0.02 0.23 -0.75 4.32 3.41 2a1sB1 LYS 58 HB2 -0.84 0.14 0.11 -0.04 1.87 1.24 2a1sB1 LYS 58 HB3 -0.41 0.10 0.07 -0.04 1.79 1.50 2a1sB1 LYS 58 HG2 -0.26 -0.02 -0.13 -0.04 1.46 1.02 2a1sB1 LYS 58 HG3 -0.36 -0.06 0.03 -0.04 1.46 1.03 2a1sB1 LYS 58 HD2 -0.40 -0.00 -0.12 -0.04 1.69 1.13 2a1sB1 LYS 58 HD3 -0.34 -0.02 -0.06 -0.04 1.68 1.22 2a1sB1 LYS 58 HE2 -0.07 0.00 -0.20 -0.04 2.99 2.68 2a1sB1 LYS 58 HE3 -0.01 0.07 -0.29 -0.04 2.99 2.71 2a1sB1 LYS 59 H -0.25 0.46 -0.35 -0.55 8.42 7.73 2a1sB1 LYS 59 HA -0.13 0.16 0.76 -0.75 4.32 4.36 2a1sB1 LYS 59 HB2 -0.34 0.05 0.18 -0.04 1.87 1.72 2a1sB1 LYS 59 HB3 -0.13 -0.05 0.05 -0.04 1.79 1.61 2a1sB1 LYS 59 HG2 -0.13 0.00 -0.08 -0.04 1.46 1.21 2a1sB1 LYS 59 HG3 -0.20 0.14 -0.00 -0.04 1.46 1.35 2a1sB1 LYS 59 HD2 -0.12 -0.02 0.01 -0.04 1.69 1.52 2a1sB1 LYS 59 HD3 -0.15 -0.04 0.02 -0.04 1.68 1.47 2a1sB1 LYS 59 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 2a1sB1 LYS 59 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2a1sB1 HIS 60 H -0.15 0.49 0.12 -0.55 8.41 8.33 2a1sB1 HIS 60 HA 0.01 0.14 0.59 -0.75 4.63 4.62 2a1sB1 HIS 60 HB2 -0.01 0.07 0.01 -0.04 3.26 3.29 2a1sB1 HIS 60 HB3 0.04 -0.22 0.15 -0.04 3.20 3.13 2a1sB1 HIS 60 HD2 -0.01 0.08 -0.17 -0.04 6.97 6.82 2a1sB1 HIS 60 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2a1sB1 SER 61 H 0.01 0.30 -0.26 -0.55 8.46 7.96 2a1sB1 SER 61 HA 0.37 0.20 1.02 -0.75 4.49 5.33 2a1sB1 SER 61 HB2 -0.06 0.13 0.06 -0.04 3.95 4.05 2a1sB1 SER 61 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 2a1sB1 MET 62 H -0.08 0.21 -0.08 -0.55 8.47 7.97 2a1sB1 MET 62 HA -0.20 0.18 0.68 -0.75 4.52 4.42 2a1sB1 MET 62 HB2 -0.28 0.34 0.18 -0.04 2.15 2.35 2a1sB1 MET 62 HB3 -0.51 -0.01 0.19 -0.04 2.03 1.66 2a1sB1 MET 62 HG2 -0.33 -0.02 -0.14 -0.04 2.63 2.10 2a1sB1 MET 62 HG3 -0.41 -0.01 0.01 -0.04 2.56 2.11 2a1sB1 MET 62 HE3 -0.41 0.06 -0.14 -0.04 2.10 1.57 2a1sB1 ASP 63 H -0.02 0.02 -0.31 -0.55 8.40 7.54 2a1sB1 ASP 63 HA 0.00 0.23 0.80 -0.75 4.63 4.90 2a1sB1 ASP 63 HB2 -0.26 -0.04 -0.03 -0.04 2.71 2.34 2a1sB1 ASP 63 HB3 -0.14 -0.06 0.09 -0.04 2.70 2.56 2a1sB1 PHE 64 H 0.23 0.14 -0.26 -0.55 8.34 7.89 2a1sB1 PHE 64 HA 0.17 0.23 0.60 -0.75 4.62 4.86 2a1sB1 PHE 64 HB2 0.08 0.23 0.03 -0.04 3.15 3.45 2a1sB1 PHE 64 HB3 0.02 -0.22 0.06 -0.04 3.06 2.88 2a1sB1 PHE 64 HD2 0.09 0.12 -0.28 -0.04 7.28 7.16 2a1sB1 PHE 64 HE2 0.06 0.04 -0.47 -0.04 7.38 6.97 2a1sB1 PHE 64 HZ 0.04 0.07 -0.49 -0.04 7.32 6.90 2a1sB1 LEU 65 H 0.17 0.10 0.19 -0.55 8.37 8.29 2a1sB1 LEU 65 HA -0.02 0.22 0.71 -0.75 4.35 4.50 2a1sB1 LEU 65 HB2 -0.33 0.01 0.06 -0.04 1.64 1.34 2a1sB1 LEU 65 HB3 -0.23 -0.12 -0.03 -0.04 1.64 1.23 2a1sB1 LEU 65 HG 0.02 0.16 -0.17 -0.04 1.64 1.61 2a1sB1 LEU 65 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 2a1sB1 LEU 65 HD23 -0.69 -0.01 -0.03 -0.04 0.89 0.11 2a1sB1 LEU 66 H -0.15 0.26 0.10 -0.55 8.37 8.04 2a1sB1 LEU 66 HA 0.06 0.16 0.79 -0.75 4.35 4.60 2a1sB1 LEU 66 HB2 -0.17 -0.01 0.05 -0.04 1.64 1.46 2a1sB1 LEU 66 HB3 0.09 0.07 0.12 -0.04 1.64 1.87 2a1sB1 LEU 66 HG 0.34 -0.06 0.03 -0.04 1.64 1.91 2a1sB1 LEU 66 HD13 0.43 -0.01 -0.06 -0.04 0.93 1.25 2a1sB1 LEU 66 HD23 0.44 -0.00 -0.36 -0.04 0.89 0.93 2a1sB1 PHE 67 H 0.12 0.45 0.24 -0.55 8.34 8.59 2a1sB1 PHE 67 HA 0.16 0.38 1.03 -0.75 4.62 5.44 2a1sB1 PHE 67 HB2 0.14 -0.03 0.18 -0.04 3.15 3.41 2a1sB1 PHE 67 HB3 0.14 0.07 -0.07 -0.04 3.06 3.16 2a1sB1 PHE 67 HD2 0.16 0.04 -0.14 -0.04 7.28 7.30 2a1sB1 PHE 67 HE2 0.09 -0.03 -0.17 -0.04 7.38 7.22 2a1sB1 PHE 67 HZ 0.12 0.01 -0.15 -0.04 7.32 7.26 2a1sB1 GLN 68 H 0.34 0.22 0.20 -0.55 8.47 8.69 2a1sB1 GLN 68 HA -0.04 0.48 0.78 -0.75 4.36 4.83 2a1sB1 GLN 68 HB2 0.26 0.04 -0.02 -0.04 2.15 2.39 2a1sB1 GLN 68 HB3 0.17 -0.19 0.17 -0.04 2.02 2.14 2a1sB1 GLN 68 HG2 -0.15 -0.01 -0.13 -0.04 2.40 2.07 2a1sB1 GLN 68 HG3 -0.90 0.14 -0.06 -0.04 2.39 1.52 2a1sB1 GLN 68 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2a1sB1 GLN 68 HE22 -0.85 0.10 -0.07 -0.04 7.69 6.84 2a1sB1 PHE 69 H 0.11 0.62 0.24 -0.55 8.34 8.76 2a1sB1 PHE 69 HA 0.14 0.13 1.04 -0.75 4.62 5.18 2a1sB1 PHE 69 HB2 -0.04 0.02 -0.02 -0.04 3.15 3.07 2a1sB1 PHE 69 HB3 -0.08 -0.03 0.11 -0.04 3.06 3.02 2a1sB1 PHE 69 HD2 0.37 -0.03 -0.25 -0.04 7.28 7.33 2a1sB1 PHE 69 HE2 0.28 0.02 -0.14 -0.04 7.38 7.50 2a1sB1 PHE 69 HZ 0.26 0.05 -0.10 -0.04 7.32 7.49 2a1sB1 GLY 70 H -0.28 0.72 0.34 -0.55 8.43 8.67 2a1sB1 GLY 70 HA2 0.17 0.28 0.90 -0.51 4.01 4.85 2a1sB1 GLY 70 HA3 0.04 -0.16 0.02 -0.51 4.01 3.40 2a1sB1 LEU 71 H 0.39 0.65 0.35 -0.55 8.37 9.21 2a1sB1 LEU 71 HA 0.31 0.28 1.09 -0.75 4.35 5.28 2a1sB1 LEU 71 HB2 0.67 -0.03 -0.07 -0.04 1.64 2.16 2a1sB1 LEU 71 HB3 0.67 -0.05 0.15 -0.04 1.64 2.37 2a1sB1 LEU 71 HG 0.40 0.00 -0.33 -0.04 1.64 1.67 2a1sB1 LEU 71 HD13 0.10 0.04 -0.06 -0.04 0.93 0.97 2a1sB1 LEU 71 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 2a1sB1 CYS 72 H 0.28 0.68 0.32 -0.55 8.50 9.23 2a1sB1 CYS 72 HA 0.18 0.37 1.29 -0.75 4.58 5.66 2a1sB1 CYS 72 HB2 0.23 -0.01 -0.13 -0.04 2.97 3.03 2a1sB1 CYS 72 HB3 0.33 -0.07 -0.12 -0.04 2.97 3.07 2a1sB1 THR 73 H 0.04 0.65 0.36 -0.55 8.28 8.79 2a1sB1 THR 73 HA 0.29 0.13 0.72 -0.75 4.39 4.78 2a1sB1 THR 73 HB 0.20 0.10 0.18 -0.04 4.32 4.77 2a1sB1 THR 73 HG23 0.00 -0.04 -0.14 -0.04 1.22 1.00 2a1sB1 PHE 74 H 0.04 0.51 0.42 -0.55 8.34 8.76 2a1sB1 PHE 74 HA -0.04 0.33 1.03 -0.75 4.62 5.19 2a1sB1 PHE 74 HB2 -1.30 0.12 0.11 -0.04 3.15 2.05 2a1sB1 PHE 74 HB3 -0.47 -0.08 -0.08 -0.04 3.06 2.40 2a1sB1 PHE 74 HD2 -0.22 0.02 -0.17 -0.04 7.28 6.88 2a1sB1 PHE 74 HE2 -0.02 -0.01 -0.19 -0.04 7.38 7.12 2a1sB1 PHE 74 HZ -0.13 0.14 -0.07 -0.04 7.32 7.21 2a1sB1 LYS 75 H 0.16 0.49 0.28 -0.55 8.42 8.81 2a1sB1 LYS 75 HA 0.18 0.01 1.00 -0.75 4.32 4.77 2a1sB1 LYS 75 HB2 0.07 0.08 -0.08 -0.04 1.87 1.90 2a1sB1 LYS 75 HB3 0.04 -0.05 0.15 -0.04 1.79 1.90 2a1sB1 LYS 75 HG2 0.07 0.03 -0.17 -0.04 1.46 1.34 2a1sB1 LYS 75 HG3 0.09 0.15 0.13 -0.04 1.46 1.79 2a1sB1 LYS 75 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 2a1sB1 LYS 75 HD3 0.04 0.03 -0.02 -0.04 1.68 1.68 2a1sB1 LYS 75 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2a1sB1 LYS 75 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 2a1sB1 TYR 76 H 0.26 0.12 0.13 -0.55 8.29 8.25 2a1sB1 TYR 76 HA -0.40 0.08 0.55 -0.75 4.56 4.03 2a1sB1 TYR 76 HB2 -0.40 -0.01 0.06 -0.04 3.06 2.67 2a1sB1 TYR 76 HB3 -0.47 -0.02 -0.01 -0.04 2.98 2.44 2a1sB1 TYR 76 HD2 -1.78 -0.04 -0.25 -0.04 7.15 5.04 2a1sB1 TYR 76 HE2 -0.56 0.07 -0.23 -0.04 6.85 6.09 2a1sB1 ASP 77 H -0.79 0.62 0.19 -0.55 8.40 7.87 2a1sB1 ASP 77 HA -0.16 0.13 0.86 -0.75 4.63 4.70 2a1sB1 ASP 77 HB2 -0.15 0.13 0.05 -0.04 2.71 2.70 2a1sB1 ASP 77 HB3 -0.28 0.03 0.25 -0.04 2.70 2.67 2a1sB1 TYR 78 H 0.06 0.25 0.08 -0.55 8.29 8.13 2a1sB1 TYR 78 HA -0.30 0.10 0.35 -0.75 4.56 3.96 2a1sB1 TYR 78 HB2 -0.06 -0.00 0.10 -0.04 3.06 3.05 2a1sB1 TYR 78 HB3 -0.04 0.05 0.04 -0.04 2.98 2.99 2a1sB1 TYR 78 HD2 0.01 0.03 0.02 -0.04 7.15 7.17 2a1sB1 TYR 78 HE2 0.03 0.03 -0.01 -0.04 6.85 6.85 2a1sB1 THR 79 H -0.04 0.04 -0.24 -0.55 8.28 7.49 2a1sB1 THR 79 HA 0.00 0.15 0.55 -0.75 4.39 4.34 2a1sB1 THR 79 HB -0.01 0.05 0.03 -0.04 4.32 4.34 2a1sB1 THR 79 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 2a1sB1 ASP 80 H -0.13 0.07 -0.08 -0.55 8.40 7.71 2a1sB1 ASP 80 HA -0.05 0.17 0.61 -0.75 4.63 4.61 2a1sB1 ASP 80 HB2 -0.12 -0.02 -0.00 -0.04 2.71 2.53 2a1sB1 ASP 80 HB3 -0.05 0.04 0.07 -0.04 2.70 2.72 2a1sB1 SER 81 H -0.22 0.07 -0.51 -0.55 8.46 7.25 2a1sB1 SER 81 HA -0.43 -0.02 0.22 -0.75 4.49 3.51 2a1sB1 SER 81 HB2 -0.01 0.01 -0.19 -0.04 3.95 3.72 2a1sB1 SER 81 HB3 0.00 0.13 0.12 -0.04 3.93 4.14 2a1sB1 LYS 82 H -0.40 0.13 -0.17 -0.55 8.42 7.43 2a1sB1 LYS 82 HA 0.04 0.28 0.88 -0.75 4.32 4.77 2a1sB1 LYS 82 HB2 0.04 0.05 -0.28 -0.04 1.87 1.63 2a1sB1 LYS 82 HB3 -0.03 0.09 -0.27 -0.04 1.79 1.54 2a1sB1 LYS 82 HG2 -0.12 -0.17 -0.07 -0.04 1.46 1.06 2a1sB1 LYS 82 HG3 -0.06 0.04 -0.35 -0.04 1.46 1.05 2a1sB1 LYS 82 HD2 -0.00 0.03 -0.18 -0.04 1.69 1.50 2a1sB1 LYS 82 HD3 -0.01 0.04 -0.13 -0.04 1.68 1.53 2a1sB1 LYS 82 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2a1sB1 LYS 82 HE3 -0.06 -0.11 -0.05 -0.04 2.99 2.73 2a1sB1 TYR 83 H 0.32 0.48 0.22 -0.55 8.29 8.77 2a1sB1 TYR 83 HA 0.17 0.02 0.65 -0.75 4.56 4.65 2a1sB1 TYR 83 HB2 0.28 0.11 0.10 -0.04 3.06 3.51 2a1sB1 TYR 83 HB3 0.35 -0.00 -0.12 -0.04 2.98 3.17 2a1sB1 TYR 83 HD2 0.29 0.01 -0.14 -0.04 7.15 7.28 2a1sB1 TYR 83 HE2 0.24 0.01 -0.06 -0.04 6.85 7.00 2a1sB1 ILE 84 H 0.16 0.44 0.24 -0.55 8.25 8.54 2a1sB1 ILE 84 HA 0.02 0.38 1.07 -0.75 4.18 4.89 2a1sB1 ILE 84 HB -0.01 0.02 0.15 -0.04 1.89 2.01 2a1sB1 ILE 84 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.32 2a1sB1 ILE 84 HG13 -0.02 -0.02 -0.38 -0.04 1.21 0.74 2a1sB1 ILE 84 HG23 -0.06 0.01 -0.23 -0.04 0.93 0.61 2a1sB1 ILE 84 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.74 2a1sB1 THR 85 H -0.09 0.51 0.40 -0.55 8.28 8.55 2a1sB1 THR 85 HA -0.34 0.60 1.18 -0.75 4.39 5.07 2a1sB1 THR 85 HB -0.30 -0.06 -0.02 -0.04 4.32 3.90 2a1sB1 THR 85 HG23 -0.53 0.01 -0.27 -0.04 1.22 0.38 2a1sB1 LYS 86 H -0.26 0.38 0.27 -0.55 8.42 8.26 2a1sB1 LYS 86 HA -0.52 0.11 0.65 -0.75 4.32 3.81 2a1sB1 LYS 86 HB2 -0.20 -0.04 0.15 -0.04 1.87 1.73 2a1sB1 LYS 86 HB3 -0.77 0.04 0.02 -0.04 1.79 1.04 2a1sB1 LYS 86 HG2 -1.31 0.03 0.06 -0.04 1.46 0.20 2a1sB1 LYS 86 HG3 -0.43 -0.00 -0.42 -0.04 1.46 0.57 2a1sB1 LYS 86 HD2 -0.20 -0.00 -0.06 -0.04 1.69 1.38 2a1sB1 LYS 86 HD3 -0.75 0.01 -0.05 -0.04 1.68 0.85 2a1sB1 LYS 86 HE2 -0.54 0.01 -0.06 -0.04 2.99 2.36 2a1sB1 LYS 86 HE3 -0.22 -0.01 -0.09 -0.04 2.99 2.63 2a1sB1 SER 87 H -0.29 0.26 0.13 -0.55 8.46 8.01 2a1sB1 SER 87 HA -0.01 0.44 1.46 -0.75 4.49 5.62 2a1sB1 SER 87 HB2 0.14 0.00 -0.06 -0.04 3.95 3.99 2a1sB1 SER 87 HB3 0.03 -0.09 -0.11 -0.04 3.93 3.71 2a1sB1 PHE 88 H 0.32 0.73 0.45 -0.55 8.34 9.29 2a1sB1 PHE 88 HA -0.07 0.44 1.04 -0.75 4.62 5.28 2a1sB1 PHE 88 HB2 -0.05 -0.11 0.08 -0.04 3.15 3.02 2a1sB1 PHE 88 HB3 -0.56 0.02 0.00 -0.04 3.06 2.48 2a1sB1 PHE 88 HD2 0.03 0.09 -0.03 -0.04 7.28 7.33 2a1sB1 PHE 88 HE2 0.13 0.01 -0.14 -0.04 7.38 7.34 2a1sB1 PHE 88 HZ 0.11 0.01 -0.18 -0.04 7.32 7.23 2a1sB1 ASN 89 H -0.02 0.86 0.36 -0.55 8.53 9.18 2a1sB1 ASN 89 HA 0.04 0.10 0.95 -0.75 4.76 5.09 2a1sB1 ASN 89 HB2 0.04 0.14 0.18 -0.04 2.88 3.19 2a1sB1 ASN 89 HB3 -0.17 -0.01 0.01 -0.04 2.79 2.58 2a1sB1 ASN 89 HD21 0.08 -0.16 -0.07 -0.04 7.03 6.84 2a1sB1 ASN 89 HD22 0.06 0.11 -0.06 -0.04 7.74 7.81 2a1sB1 PHE 90 H 0.24 0.70 0.30 -0.55 8.34 9.02 2a1sB1 PHE 90 HA 0.07 0.31 1.02 -0.75 4.62 5.27 2a1sB1 PHE 90 HB2 -0.41 -0.10 0.15 -0.04 3.15 2.75 2a1sB1 PHE 90 HB3 -0.53 0.05 -0.02 -0.04 3.06 2.52 2a1sB1 PHE 90 HD2 0.28 0.07 -0.03 -0.04 7.28 7.57 2a1sB1 PHE 90 HE2 0.17 0.01 -0.07 -0.04 7.38 7.45 2a1sB1 PHE 90 HZ -0.25 0.01 -0.06 -0.04 7.32 6.97 2a1sB1 TYR 91 H 0.31 0.54 0.34 -0.55 8.29 8.92 2a1sB1 TYR 91 HA 0.06 0.26 1.01 -0.75 4.56 5.13 2a1sB1 TYR 91 HB2 -0.05 0.01 0.19 -0.04 3.06 3.17 2a1sB1 TYR 91 HB3 -0.09 0.03 -0.17 -0.04 2.98 2.71 2a1sB1 TYR 91 HD2 -0.20 0.16 -0.07 -0.04 7.15 6.99 2a1sB1 TYR 91 HE2 -0.55 -0.02 -0.05 -0.04 6.85 6.19 2a1sB1 VAL 92 H 0.20 0.41 0.13 -0.55 8.24 8.43 2a1sB1 VAL 92 HA 0.19 0.30 1.08 -0.75 4.13 4.94 2a1sB1 VAL 92 HB 0.38 0.09 -0.10 -0.04 2.12 2.45 2a1sB1 VAL 92 HG13 -0.43 -0.03 -0.30 -0.04 0.97 0.17 2a1sB1 VAL 92 HG23 0.24 -0.02 -0.11 -0.04 0.95 1.02 2a1sB1 PHE 93 H 0.34 0.56 0.06 -0.55 8.34 8.74 2a1sB1 PHE 93 HA 0.23 0.12 0.71 -0.75 4.62 4.92 2a1sB1 PHE 93 HB2 0.13 0.02 -0.24 -0.04 3.15 3.02 2a1sB1 PHE 93 HB3 0.11 -0.03 -0.07 -0.04 3.06 3.03 2a1sB1 PHE 93 HD2 0.17 -0.05 -0.20 -0.04 7.28 7.16 2a1sB1 PHE 93 HE2 0.36 -0.05 -0.06 -0.04 7.38 7.58 2a1sB1 PHE 93 HZ 0.35 -0.05 -0.02 -0.04 7.32 7.56 2a1sB1 PRO 94 HA -0.61 0.06 0.62 -0.51 4.44 4.01 2a1sB1 PRO 94 HB2 -0.31 0.00 0.08 -0.04 2.28 2.02 2a1sB1 PRO 94 HB3 -0.43 0.05 0.10 -0.04 2.02 1.70 2a1sB1 PRO 94 HG2 -0.54 0.01 0.09 -0.04 2.03 1.56 2a1sB1 PRO 94 HG3 -0.18 0.03 0.04 -0.04 2.03 1.88 2a1sB1 PRO 94 HD2 -0.90 0.08 0.15 -0.04 3.68 2.97 2a1sB1 PRO 94 HD3 0.02 0.14 0.07 -0.04 3.65 3.84 2a1sB1 LYS 95 H -0.14 0.21 0.35 -0.55 8.42 8.28 2a1sB1 LYS 95 HA 0.07 0.14 0.76 -0.75 4.32 4.54 2a1sB1 LYS 95 HB2 0.12 0.05 0.09 -0.04 1.87 2.08 2a1sB1 LYS 95 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 2a1sB1 LYS 95 HG2 0.06 0.12 -0.01 -0.04 1.46 1.59 2a1sB1 LYS 95 HG3 0.14 -0.03 0.04 -0.04 1.46 1.57 2a1sB1 LYS 95 HD2 0.09 0.01 0.01 -0.04 1.69 1.75 2a1sB1 LYS 95 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 2a1sB1 LYS 95 HE2 0.07 -0.01 0.01 -0.04 2.99 3.01 2a1sB1 LYS 95 HE3 0.04 -0.05 0.01 -0.04 2.99 2.94 2a1sB1 PRO 96 HA 0.01 0.06 0.45 -0.51 4.44 4.45 2a1sB1 PRO 96 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 2a1sB1 PRO 96 HB3 0.02 0.08 0.03 -0.04 2.02 2.11 2a1sB1 PRO 96 HG2 0.01 0.01 0.03 -0.04 2.03 2.05 2a1sB1 PRO 96 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 2a1sB1 PRO 96 HD2 0.07 0.07 0.20 -0.04 3.68 3.97 2a1sB1 PRO 96 HD3 0.05 0.18 0.18 -0.04 3.65 4.02 2a1sB1 PHE 97 H 0.15 0.12 0.20 -0.55 8.34 8.26 2a1sB1 PHE 97 HA -0.01 0.12 0.41 -0.75 4.62 4.39 2a1sB1 PHE 97 HB2 -0.04 0.06 0.12 -0.04 3.15 3.25 2a1sB1 PHE 97 HB3 -0.02 -0.08 0.12 -0.04 3.06 3.05 2a1sB1 PHE 97 HD2 -0.01 -0.02 -0.07 -0.04 7.28 7.14 2a1sB1 PHE 97 HE2 -0.05 0.05 -0.11 -0.04 7.38 7.23 2a1sB1 PHE 97 HZ -0.13 -0.03 -0.10 -0.04 7.32 7.02 2a1sB1 ASN 98 H 0.08 0.11 -0.11 -0.55 8.53 8.07 2a1sB1 ASN 98 HA -0.14 0.18 0.65 -0.75 4.76 4.70 2a1sB1 ASN 98 HB2 0.05 0.15 -0.22 -0.04 2.88 2.82 2a1sB1 ASN 98 HB3 0.32 -0.01 -0.11 -0.04 2.79 2.95 2a1sB1 ASN 98 HD21 0.14 0.07 -0.09 -0.04 7.03 7.10 2a1sB1 ASN 98 HD22 0.22 0.06 -0.13 -0.04 7.74 7.85 2a1sB1 ARG 99 H 0.00 0.18 0.10 -0.55 8.46 8.20 2a1sB1 ARG 99 HA 0.01 0.15 0.50 -0.75 4.34 4.24 2a1sB1 ARG 99 HB2 0.00 -0.00 0.14 -0.04 1.90 2.00 2a1sB1 ARG 99 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 2a1sB1 ARG 99 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2a1sB1 ARG 99 HG3 0.01 0.02 0.17 -0.04 1.67 1.84 2a1sB1 ARG 99 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 2a1sB1 ARG 99 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 2a1sB1 SER 100 H 0.06 -0.03 -0.75 -0.55 8.46 7.20 2a1sB1 SER 100 HA 0.04 0.22 0.72 -0.75 4.49 4.71 2a1sB1 SER 100 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 2a1sB1 SER 100 HB3 0.05 -0.06 -0.16 -0.04 3.93 3.72 2a1sB1 SER 101 H 0.05 0.38 -0.03 -0.55 8.46 8.32 2a1sB1 SER 101 HA 0.05 0.15 0.70 -0.75 4.49 4.64 2a1sB1 SER 101 HB2 0.05 0.07 0.09 -0.04 3.95 4.12 2a1sB1 SER 101 HB3 0.05 0.09 0.14 -0.04 3.93 4.18 2a1sB1 PRO 102 HA 0.02 0.01 0.37 -0.51 4.44 4.33 2a1sB1 PRO 102 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 2a1sB1 PRO 102 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2a1sB1 PRO 102 HG2 -0.01 0.03 0.10 -0.04 2.03 2.12 2a1sB1 PRO 102 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2a1sB1 PRO 102 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 2a1sB1 PRO 102 HD3 0.02 0.17 0.21 -0.04 3.65 4.00 2a1sB1 ASP 103 H 0.02 0.11 0.13 -0.55 8.40 8.12 2a1sB1 ASP 103 HA 0.02 0.14 0.79 -0.75 4.63 4.83 2a1sB1 ASP 103 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 2a1sB1 ASP 103 HB3 0.03 -0.07 0.18 -0.04 2.70 2.80 2a1sB1 VAL 104 H 0.02 0.21 0.04 -0.55 8.24 7.96 2a1sB1 VAL 104 HA 0.05 0.01 0.27 -0.75 4.13 3.71 2a1sB1 VAL 104 HB 0.03 0.03 0.07 -0.04 2.12 2.21 2a1sB1 VAL 104 HG13 0.14 -0.02 -0.19 -0.04 0.97 0.86 2a1sB1 VAL 104 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.88 2a1sB1 LYS 105 H 0.08 0.19 0.19 -0.55 8.42 8.33 2a1sB1 LYS 105 HA 0.03 0.15 0.82 -0.75 4.32 4.57 2a1sB1 LYS 105 HB2 0.02 -0.03 0.16 -0.04 1.87 1.97 2a1sB1 LYS 105 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.69 2a1sB1 LYS 105 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 2a1sB1 LYS 105 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.44 2a1sB1 LYS 105 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.56 2a1sB1 LYS 105 HD3 0.03 0.20 -0.31 -0.04 1.68 1.56 2a1sB1 LYS 105 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 2a1sB1 LYS 105 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 2a1sB1 PHE 106 H -0.29 0.20 0.09 -0.55 8.34 7.78 2a1sB1 PHE 106 HA -0.02 0.27 1.02 -0.75 4.62 5.14 2a1sB1 PHE 106 HB2 0.07 0.11 0.06 -0.04 3.15 3.35 2a1sB1 PHE 106 HB3 0.07 0.01 -0.20 -0.04 3.06 2.91 2a1sB1 PHE 106 HD2 0.15 0.06 -0.24 -0.04 7.28 7.21 2a1sB1 PHE 106 HE2 0.44 0.00 -0.06 -0.04 7.38 7.72 2a1sB1 PHE 106 HZ 0.51 -0.01 -0.05 -0.04 7.32 7.73 2a1sB1 VAL 107 H -0.07 0.43 -0.01 -0.55 8.24 8.04 2a1sB1 VAL 107 HA -0.14 0.09 0.53 -0.75 4.13 3.86 2a1sB1 VAL 107 HB -1.17 -0.07 -0.22 -0.04 2.12 0.62 2a1sB1 VAL 107 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.60 2a1sB1 VAL 107 HG23 -0.25 0.03 -0.10 -0.04 0.95 0.59 2a1sB1 CYS 108 H 0.05 0.24 0.17 -0.55 8.50 8.42 2a1sB1 CYS 108 HA 0.42 0.11 0.67 -0.75 4.58 5.03 2a1sB1 CYS 108 HB2 0.11 -0.03 0.05 -0.04 2.97 3.06 2a1sB1 CYS 108 HB3 0.25 0.00 0.03 -0.04 2.97 3.22 2a1sB1 GLN 109 H 0.28 0.81 0.21 -0.55 8.47 9.22 2a1sB1 GLN 109 HA 0.19 0.20 0.94 -0.75 4.36 4.94 2a1sB1 GLN 109 HB2 0.16 0.10 -0.02 -0.04 2.15 2.36 2a1sB1 GLN 109 HB3 0.03 0.00 0.37 -0.04 2.02 2.38 2a1sB1 GLN 109 HG2 0.03 -0.29 -0.04 -0.04 2.40 2.06 2a1sB1 GLN 109 HG3 0.07 0.06 0.05 -0.04 2.39 2.53 2a1sB1 GLN 109 HE21 -0.01 0.09 0.06 -0.04 6.97 7.06 2a1sB1 GLN 109 HE22 0.02 -0.03 0.04 -0.04 7.69 7.67 2a1sB1 SER 110 H 0.09 0.27 0.17 -0.55 8.46 8.43 2a1sB1 SER 110 HA 0.08 0.09 0.26 -0.75 4.49 4.16 2a1sB1 SER 110 HB2 0.05 -0.01 0.17 -0.04 3.95 4.12 2a1sB1 SER 110 HB3 0.05 0.05 0.01 -0.04 3.93 3.99 2a1sB1 SER 111 H 0.06 0.12 -0.10 -0.55 8.46 8.00 2a1sB1 SER 111 HA 0.08 0.12 0.45 -0.75 4.49 4.38 2a1sB1 SER 111 HB2 0.03 0.05 0.06 -0.04 3.95 4.06 2a1sB1 SER 111 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 2a1sB1 SER 112 H 0.07 0.19 -0.16 -0.55 8.46 8.01 2a1sB1 SER 112 HA 0.09 0.06 0.64 -0.75 4.49 4.52 2a1sB1 SER 112 HB2 0.08 0.30 0.12 -0.04 3.95 4.41 2a1sB1 SER 112 HB3 0.05 0.06 -0.06 -0.04 3.93 3.94 2a1sB1 ILE 113 H 0.14 0.49 -0.01 -0.55 8.25 8.32 2a1sB1 ILE 113 HA 0.31 0.04 0.36 -0.75 4.18 4.13 2a1sB1 ILE 113 HB 0.10 0.07 0.11 -0.04 1.89 2.14 2a1sB1 ILE 113 HG12 0.20 0.15 0.02 -0.04 1.49 1.83 2a1sB1 ILE 113 HG13 0.14 -0.03 -0.08 -0.04 1.21 1.20 2a1sB1 ILE 113 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 2a1sB1 ILE 113 HD13 0.39 -0.01 0.03 -0.04 0.88 1.24 2a1sB1 ASP 114 H 0.14 0.36 -0.27 -0.55 8.40 8.08 2a1sB1 ASP 114 HA 0.13 0.06 0.32 -0.75 4.63 4.39 2a1sB1 ASP 114 HB2 0.09 0.09 0.11 -0.04 2.71 2.95 2a1sB1 ASP 114 HB3 0.11 0.03 0.04 -0.04 2.70 2.84 2a1sB1 PHE 115 H 0.25 0.29 -0.31 -0.55 8.34 8.01 2a1sB1 PHE 115 HA 0.06 0.07 0.50 -0.75 4.62 4.50 2a1sB1 PHE 115 HB2 0.02 0.06 0.15 -0.04 3.15 3.35 2a1sB1 PHE 115 HB3 0.02 0.03 0.21 -0.04 3.06 3.28 2a1sB1 PHE 115 HD2 0.01 0.01 -0.05 -0.04 7.28 7.20 2a1sB1 PHE 115 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2a1sB1 PHE 115 HZ 0.15 -0.01 -0.03 -0.04 7.32 7.39 2a1sB1 LEU 116 H 0.21 0.48 0.00 -0.55 8.37 8.51 2a1sB1 LEU 116 HA -0.10 0.01 0.41 -0.75 4.35 3.91 2a1sB1 LEU 116 HB2 0.11 0.11 0.07 -0.04 1.64 1.89 2a1sB1 LEU 116 HB3 -0.40 -0.08 -0.04 -0.04 1.64 1.08 2a1sB1 LEU 116 HG 0.11 0.23 0.12 -0.04 1.64 2.06 2a1sB1 LEU 116 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.58 2a1sB1 LEU 116 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.78 2a1sB1 ALA 117 H 0.24 0.51 -0.27 -0.55 8.40 8.34 2a1sB1 ALA 117 HA 0.23 0.05 0.46 -0.75 4.34 4.32 2a1sB1 ALA 117 HB3 0.23 0.06 0.09 -0.04 1.41 1.75 2a1sB1 SER 118 H -0.03 0.45 -0.18 -0.55 8.46 8.16 2a1sB1 SER 118 HA -0.02 0.02 0.48 -0.75 4.49 4.22 2a1sB1 SER 118 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.95 2a1sB1 SER 118 HB3 -0.02 0.11 0.21 -0.04 3.93 4.19 2a1sB1 GLN 119 H -0.15 0.36 -0.54 -0.55 8.47 7.60 2a1sB1 GLN 119 HA -0.12 0.11 0.76 -0.75 4.36 4.35 2a1sB1 GLN 119 HB2 -0.17 0.06 0.07 -0.04 2.15 2.07 2a1sB1 GLN 119 HB3 -0.10 -0.05 0.21 -0.04 2.02 2.02 2a1sB1 GLN 119 HG2 -0.79 0.24 -0.08 -0.04 2.40 1.73 2a1sB1 GLN 119 HG3 -0.60 -0.13 -0.04 -0.04 2.39 1.58 2a1sB1 GLN 119 HE21 -0.10 0.01 -0.07 -0.04 6.97 6.77 2a1sB1 GLN 119 HE22 -0.26 -0.03 -0.42 -0.04 7.69 6.94 2a1sB1 GLY 120 H -0.03 0.37 -0.32 -0.55 8.43 7.90 2a1sB1 GLY 120 HA2 -0.02 0.04 0.26 -0.51 4.01 3.79 2a1sB1 GLY 120 HA3 -0.04 0.03 0.26 -0.51 4.01 3.76 2a1sB1 PHE 121 H 0.06 0.50 -0.17 -0.55 8.34 8.17 2a1sB1 PHE 121 HA -0.16 -0.01 0.35 -0.75 4.62 4.05 2a1sB1 PHE 121 HB2 -0.22 0.08 -0.04 -0.04 3.15 2.93 2a1sB1 PHE 121 HB3 -0.70 -0.07 -0.22 -0.04 3.06 2.03 2a1sB1 PHE 121 HD2 -1.04 -0.02 -0.20 -0.04 7.28 5.97 2a1sB1 PHE 121 HE2 -0.47 -0.04 -0.11 -0.04 7.38 6.72 2a1sB1 PHE 121 HZ -0.43 0.08 -0.18 -0.04 7.32 6.74 2a1sB1 ASP 122 H -0.63 0.15 0.14 -0.55 8.40 7.52 2a1sB1 ASP 122 HA -0.19 0.16 0.84 -0.75 4.63 4.68 2a1sB1 ASP 122 HB2 -0.22 0.18 0.10 -0.04 2.71 2.74 2a1sB1 ASP 122 HB3 -0.41 -0.00 0.22 -0.04 2.70 2.47 2a1sB1 PHE 123 H -0.00 0.34 0.05 -0.55 8.34 8.17 2a1sB1 PHE 123 HA -0.09 0.08 0.34 -0.75 4.62 4.19 2a1sB1 PHE 123 HB2 0.16 0.02 0.04 -0.04 3.15 3.33 2a1sB1 PHE 123 HB3 0.37 0.02 0.02 -0.04 3.06 3.43 2a1sB1 PHE 123 HD2 0.16 -0.00 0.01 -0.04 7.28 7.40 2a1sB1 PHE 123 HE2 0.12 0.01 -0.02 -0.04 7.38 7.45 2a1sB1 PHE 123 HZ 0.11 0.14 0.05 -0.04 7.32 7.57 2a1sB1 ASN 124 H 0.04 0.13 -0.19 -0.55 8.53 7.97 2a1sB1 ASN 124 HA 0.05 0.08 0.50 -0.75 4.76 4.64 2a1sB1 ASN 124 HB2 -0.07 0.01 -0.01 -0.04 2.88 2.77 2a1sB1 ASN 124 HB3 -0.05 0.06 -0.05 -0.04 2.79 2.71 2a1sB1 ASN 124 HD21 0.02 0.03 -0.01 -0.04 7.03 7.04 2a1sB1 ASN 124 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 2a1sB1 LYS 125 H -0.31 0.37 -0.39 -0.55 8.42 7.54 2a1sB1 LYS 125 HA -0.28 0.06 0.32 -0.75 4.32 3.66 2a1sB1 LYS 125 HB2 -0.92 0.18 0.11 -0.04 1.87 1.20 2a1sB1 LYS 125 HB3 -1.20 0.02 -0.07 -0.04 1.79 0.51 2a1sB1 LYS 125 HG2 -0.46 0.01 -0.03 -0.04 1.46 0.94 2a1sB1 LYS 125 HG3 -0.42 -0.09 -0.02 -0.04 1.46 0.89 2a1sB1 LYS 125 HD2 -0.73 -0.02 0.04 -0.04 1.69 0.94 2a1sB1 LYS 125 HD3 -1.31 0.02 -0.05 -0.04 1.68 0.30 2a1sB1 LYS 125 HE2 -0.31 0.02 -0.03 -0.04 2.99 2.62 2a1sB1 LYS 125 HE3 -0.28 -0.02 -0.01 -0.04 2.99 2.64 2a1sB1 VAL 126 H -0.31 0.14 -0.20 -0.55 8.24 7.32 2a1sB1 VAL 126 HA -0.03 0.09 0.48 -0.75 4.13 3.91 2a1sB1 VAL 126 HB -0.79 0.00 0.14 -0.04 2.12 1.43 2a1sB1 VAL 126 HG13 -0.49 0.03 -0.19 -0.04 0.97 0.27 2a1sB1 VAL 126 HG23 -0.21 0.02 0.01 -0.04 0.95 0.73 2a1sB1 PHE 127 H -0.22 0.61 0.04 -0.55 8.34 8.22 2a1sB1 PHE 127 HA -0.74 0.15 0.16 -0.75 4.62 3.43 2a1sB1 PHE 127 HB2 -0.06 -0.03 -0.01 -0.04 3.15 3.01 2a1sB1 PHE 127 HB3 -0.19 0.01 0.02 -0.04 3.06 2.86 2a1sB1 PHE 127 HD2 -0.22 0.02 -0.08 -0.04 7.28 6.95 2a1sB1 PHE 127 HE2 0.45 -0.01 -0.04 -0.04 7.38 7.73 2a1sB1 PHE 127 HZ 0.64 -0.03 -0.04 -0.04 7.32 7.85 2a1sB1 ARG 128 H -0.04 0.33 -0.11 -0.55 8.46 8.09 2a1sB1 ARG 128 HA -0.00 0.18 0.87 -0.75 4.34 4.63 2a1sB1 ARG 128 HB2 0.02 -0.14 0.05 -0.04 1.90 1.79 2a1sB1 ARG 128 HB3 -0.03 0.11 0.08 -0.04 1.80 1.92 2a1sB1 ARG 128 HG2 -0.01 -0.00 -0.06 -0.04 1.67 1.55 2a1sB1 ARG 128 HG3 0.00 0.04 0.10 -0.04 1.67 1.77 2a1sB1 ARG 128 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.17 2a1sB1 ARG 128 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2a1sB1 ASN 129 H -0.06 0.27 -0.12 -0.55 8.53 8.07 2a1sB1 ASN 129 HA 0.01 0.19 0.62 -0.75 4.76 4.83 2a1sB1 ASN 129 HB2 -0.04 0.01 -0.19 -0.04 2.88 2.62 2a1sB1 ASN 129 HB3 -0.07 -0.05 0.15 -0.04 2.79 2.78 2a1sB1 ASN 129 HD21 -0.00 -0.08 0.06 -0.04 7.03 6.97 2a1sB1 ASN 129 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 2a1sB1 GLY 130 H 0.04 0.17 -0.12 -0.55 8.43 7.98 2a1sB1 GLY 130 HA2 0.07 0.10 0.62 -0.51 4.01 4.28 2a1sB1 GLY 130 HA3 0.15 0.12 0.28 -0.51 4.01 4.05 2a1sB1 ILE 131 H 0.09 0.80 0.53 -0.55 8.25 9.12 2a1sB1 ILE 131 HA -0.05 0.03 0.64 -0.75 4.18 4.04 2a1sB1 ILE 131 HB -0.08 -0.03 0.18 -0.04 1.89 1.91 2a1sB1 ILE 131 HG12 -0.10 -0.03 -0.23 -0.04 1.49 1.09 2a1sB1 ILE 131 HG13 0.05 -0.07 0.12 -0.04 1.21 1.27 2a1sB1 ILE 131 HG23 -0.73 0.05 -0.01 -0.04 0.93 0.20 2a1sB1 ILE 131 HD13 0.20 -0.01 -0.12 -0.04 0.88 0.91 2a1sB1 PRO 132 HA -0.02 0.24 0.61 -0.51 4.44 4.76 2a1sB1 PRO 132 HB2 0.00 0.16 0.16 -0.04 2.28 2.56 2a1sB1 PRO 132 HB3 0.02 0.00 0.21 -0.04 2.02 2.21 2a1sB1 PRO 132 HG2 0.01 0.18 0.14 -0.04 2.03 2.31 2a1sB1 PRO 132 HG3 0.04 0.00 0.12 -0.04 2.03 2.15 2a1sB1 PRO 132 HD2 -0.09 -0.03 0.32 -0.04 3.68 3.84 2a1sB1 PRO 132 HD3 0.02 0.22 0.35 -0.04 3.65 4.20 2a1sB1 TYR 133 H -0.31 0.24 0.23 -0.55 8.29 7.90 2a1sB1 TYR 133 HA 0.05 0.13 0.20 -0.75 4.56 4.19 2a1sB1 TYR 133 HB2 0.27 0.05 0.02 -0.04 3.06 3.36 2a1sB1 TYR 133 HB3 0.18 -0.06 -0.09 -0.04 2.98 2.96 2a1sB1 TYR 133 HD2 0.17 0.11 -0.34 -0.04 7.15 7.04 2a1sB1 TYR 133 HE2 0.04 0.00 -0.25 -0.04 6.85 6.60 2a1sB1 LEU 134 H 0.17 0.32 0.30 -0.55 8.37 8.61 2a1sB1 LEU 134 HA 0.07 0.14 0.85 -0.75 4.35 4.66 2a1sB1 LEU 134 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 2a1sB1 LEU 134 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 2a1sB1 LEU 134 HG -0.02 0.24 -0.53 -0.04 1.64 1.29 2a1sB1 LEU 134 HD13 -0.15 -0.02 -0.17 -0.04 0.93 0.55 2a1sB1 LEU 134 HD23 -0.03 0.02 0.03 -0.04 0.89 0.87 2a1sB1 ASN 135 H 0.04 0.05 0.14 -0.55 8.53 8.21 2a1sB1 ASN 135 HA 0.06 0.29 0.57 -0.75 4.76 4.92 2a1sB1 ASN 135 HB2 -0.06 0.30 -0.15 -0.04 2.88 2.93 2a1sB1 ASN 135 HB3 -0.01 0.28 -0.18 -0.04 2.79 2.84 2a1sB1 ASN 135 HD21 -0.06 -0.06 0.04 -0.04 7.03 6.91 2a1sB1 ASN 135 HD22 -0.07 0.23 0.01 -0.04 7.74 7.86 2a1sB1 GLN 136 H -0.07 0.51 0.22 -0.55 8.47 8.58 2a1sB1 GLN 136 HA -0.04 0.05 0.45 -0.75 4.36 4.07 2a1sB1 GLN 136 HB2 -0.29 0.25 0.22 -0.04 2.15 2.28 2a1sB1 GLN 136 HB3 -0.16 -0.06 0.06 -0.04 2.02 1.82 2a1sB1 GLN 136 HG2 -0.13 -0.00 0.02 -0.04 2.40 2.25 2a1sB1 GLN 136 HG3 -0.04 -0.05 0.05 -0.04 2.39 2.31 2a1sB1 GLN 136 HE21 0.32 0.06 0.04 -0.04 6.97 7.34 2a1sB1 GLN 136 HE22 0.30 -0.02 0.02 -0.04 7.69 7.95 2a1sB1 GLU 137 H -0.10 0.21 -0.08 -0.55 8.60 8.09 2a1sB1 GLU 137 HA -0.05 0.06 0.29 -0.75 4.29 3.83 2a1sB1 GLU 137 HB2 -0.06 0.04 0.12 -0.04 2.09 2.15 2a1sB1 GLU 137 HB3 -0.04 0.02 0.03 -0.04 1.99 1.97 2a1sB1 GLU 137 HG2 -0.09 -0.00 0.02 -0.04 2.34 2.23 2a1sB1 GLU 137 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 2a1sB1 GLU 138 H -0.04 0.15 -0.18 -0.55 8.60 7.98 2a1sB1 GLU 138 HA -0.02 0.09 0.64 -0.75 4.29 4.24 2a1sB1 GLU 138 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.15 2a1sB1 GLU 138 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 2a1sB1 GLU 138 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 2a1sB1 GLU 138 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.39 2a1sB1 GLU 139 H -0.04 0.69 -0.09 -0.55 8.60 8.62 2a1sB1 GLU 139 HA -0.10 0.04 0.41 -0.75 4.29 3.88 2a1sB1 GLU 139 HB2 -0.04 0.04 -0.04 -0.04 2.09 2.01 2a1sB1 GLU 139 HB3 -0.04 0.19 0.16 -0.04 1.99 2.26 2a1sB1 GLU 139 HG2 -0.07 -0.04 -0.23 -0.04 2.34 1.96 2a1sB1 GLU 139 HG3 -0.10 -0.02 -0.02 -0.04 2.34 2.17 2a1sB1 ARG 140 H -0.04 0.53 -0.06 -0.55 8.46 8.33 2a1sB1 ARG 140 HA -0.03 0.03 0.36 -0.75 4.34 3.94 2a1sB1 ARG 140 HB2 -0.03 0.13 0.12 -0.04 1.90 2.07 2a1sB1 ARG 140 HB3 -0.03 0.06 0.12 -0.04 1.80 1.91 2a1sB1 ARG 140 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.54 2a1sB1 ARG 140 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.59 2a1sB1 ARG 140 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2a1sB1 ARG 140 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2a1sB1 GLN 141 H -0.03 0.45 -0.19 -0.55 8.47 8.15 2a1sB1 GLN 141 HA 0.00 -0.00 0.35 -0.75 4.36 3.95 2a1sB1 GLN 141 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 2a1sB1 GLN 141 HB3 -0.01 0.13 0.20 -0.04 2.02 2.29 2a1sB1 GLN 141 HG2 0.02 0.02 -0.24 -0.04 2.40 2.16 2a1sB1 GLN 141 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 2a1sB1 GLN 141 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 2a1sB1 GLN 141 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2a1sB1 LEU 142 H -0.05 0.34 -0.52 -0.55 8.37 7.60 2a1sB1 LEU 142 HA 0.01 0.05 0.61 -0.75 4.35 4.26 2a1sB1 LEU 142 HB2 -0.11 0.12 0.13 -0.04 1.64 1.73 2a1sB1 LEU 142 HB3 -0.20 0.15 0.15 -0.04 1.64 1.69 2a1sB1 LEU 142 HG -0.57 -0.01 -0.12 -0.04 1.64 0.90 2a1sB1 LEU 142 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 2a1sB1 LEU 142 HD23 -0.76 -0.00 -0.02 -0.04 0.89 0.06 2a1sB1 ARG 143 H -0.07 0.52 -0.01 -0.55 8.46 8.34 2a1sB1 ARG 143 HA -0.08 0.05 0.39 -0.75 4.34 3.94 2a1sB1 ARG 143 HB2 -0.03 0.05 0.13 -0.04 1.90 2.00 2a1sB1 ARG 143 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 2a1sB1 ARG 143 HG2 -0.15 -0.06 0.01 -0.04 1.67 1.43 2a1sB1 ARG 143 HG3 -0.10 0.45 0.07 -0.04 1.67 2.05 2a1sB1 ARG 143 HD2 -0.07 -0.03 -0.09 -0.04 3.22 2.99 2a1sB1 ARG 143 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2a1sB1 GLU 144 H 0.01 0.51 -0.12 -0.55 8.60 8.45 2a1sB1 GLU 144 HA 0.04 0.05 0.37 -0.75 4.29 3.99 2a1sB1 GLU 144 HB2 0.02 0.06 0.03 -0.04 2.09 2.15 2a1sB1 GLU 144 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 2a1sB1 GLU 144 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 2a1sB1 GLU 144 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 2a1sB1 GLN 145 H 0.08 0.21 -0.57 -0.55 8.47 7.65 2a1sB1 GLN 145 HA 0.07 0.04 0.52 -0.75 4.36 4.24 2a1sB1 GLN 145 HB2 0.09 0.08 0.15 -0.04 2.15 2.42 2a1sB1 GLN 145 HB3 0.18 0.17 0.13 -0.04 2.02 2.46 2a1sB1 GLN 145 HG2 0.13 -0.03 -0.05 -0.04 2.40 2.41 2a1sB1 GLN 145 HG3 0.08 -0.05 0.08 -0.04 2.39 2.45 2a1sB1 GLN 145 HE21 0.10 -0.05 -0.05 -0.04 6.97 6.94 2a1sB1 GLN 145 HE22 0.08 0.02 0.01 -0.04 7.69 7.75 2a1sB1 TYR 146 H 0.24 0.31 -0.66 -0.55 8.29 7.62 2a1sB1 TYR 146 HA 0.05 0.06 0.65 -0.75 4.56 4.56 2a1sB1 TYR 146 HB2 0.01 0.12 0.17 -0.04 3.06 3.32 2a1sB1 TYR 146 HB3 0.04 -0.08 0.20 -0.04 2.98 3.11 2a1sB1 TYR 146 HD2 0.05 -0.00 -0.13 -0.04 7.15 7.03 2a1sB1 TYR 146 HE2 0.18 -0.06 -0.05 -0.04 6.85 6.88 2a1sB1 ASP 147 H 0.04 0.42 -0.53 -0.55 8.40 7.77 2a1sB1 ASP 147 HA 0.05 0.12 0.38 -0.75 4.63 4.42 2a1sB1 ASP 147 HB2 0.04 0.06 -0.01 -0.04 2.71 2.75 2a1sB1 ASP 147 HB3 0.03 -0.07 0.04 -0.04 2.70 2.67 2a1sB1 ILE 173 HA 0.07 -0.03 0.19 -0.75 4.18 3.65 2a1sB1 ILE 173 HB 0.08 -0.03 -0.02 -0.04 1.89 1.88 2a1sB1 ILE 173 HG12 0.08 -0.00 0.00 -0.04 1.49 1.54 2a1sB1 ILE 173 HG13 0.12 0.02 0.00 -0.04 1.21 1.31 2a1sB1 ILE 173 HG23 0.07 -0.01 -0.32 -0.04 0.93 0.64 2a1sB1 ILE 173 HD13 0.13 0.00 -0.04 -0.04 0.88 0.93 2a1sB1 PRO 174 HA 0.06 0.15 0.59 -0.51 4.44 4.73 2a1sB1 PRO 174 HB2 0.10 -0.09 0.01 -0.04 2.28 2.25 2a1sB1 PRO 174 HB3 0.10 0.11 0.08 -0.04 2.02 2.27 2a1sB1 PRO 174 HG2 0.22 -0.08 0.05 -0.04 2.03 2.17 2a1sB1 PRO 174 HG3 0.31 0.09 0.05 -0.04 2.03 2.44 2a1sB1 PRO 174 HD2 0.08 0.06 0.12 -0.04 3.68 3.90 2a1sB1 PRO 174 HD3 0.12 0.21 0.14 -0.04 3.65 4.08 2a1sB1 GLU 175 H 0.05 0.20 0.19 -0.55 8.60 8.49 2a1sB1 GLU 175 HA 0.05 0.10 0.22 -0.75 4.29 3.91 2a1sB1 GLU 175 HB2 0.03 0.07 0.17 -0.04 2.09 2.33 2a1sB1 GLU 175 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 2a1sB1 GLU 175 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 2a1sB1 GLU 175 HG3 0.04 -0.02 -0.13 -0.04 2.34 2.18 2a1sB1 ASP 176 H 0.06 0.09 -0.24 -0.55 8.40 7.76 2a1sB1 ASP 176 HA 0.05 0.11 0.40 -0.75 4.63 4.43 2a1sB1 ASP 176 HB2 0.04 0.04 0.10 -0.04 2.71 2.84 2a1sB1 ASP 176 HB3 0.04 0.01 0.08 -0.04 2.70 2.78 2a1sB1 GLN 177 H 0.08 0.56 -0.24 -0.55 8.47 8.32 2a1sB1 GLN 177 HA 0.07 0.15 0.89 -0.75 4.36 4.70 2a1sB1 GLN 177 HB2 0.04 0.14 0.01 -0.04 2.15 2.31 2a1sB1 GLN 177 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.02 2a1sB1 GLN 177 HG2 0.15 -0.07 -0.20 -0.04 2.40 2.25 2a1sB1 GLN 177 HG3 0.02 0.01 -0.05 -0.04 2.39 2.32 2a1sB1 GLN 177 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.85 2a1sB1 GLN 177 HE22 0.08 -0.04 -0.21 -0.04 7.69 7.47 2a1sB1 LYS 178 H 0.08 0.34 -0.20 -0.55 8.42 8.08 2a1sB1 LYS 178 HA 0.09 0.10 0.30 -0.75 4.32 4.05 2a1sB1 LYS 178 HB2 0.06 0.07 -0.04 -0.04 1.87 1.92 2a1sB1 LYS 178 HB3 0.06 0.12 0.16 -0.04 1.79 2.09 2a1sB1 LYS 178 HG2 0.05 -0.03 -0.39 -0.04 1.46 1.05 2a1sB1 LYS 178 HG3 0.06 0.01 -0.11 -0.04 1.46 1.38 2a1sB1 LYS 178 HD2 0.04 0.01 -0.05 -0.04 1.69 1.66 2a1sB1 LYS 178 HD3 0.04 0.02 -0.02 -0.04 1.68 1.69 2a1sB1 LYS 178 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 2a1sB1 LYS 178 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 2a1sB1 LYS 179 H 0.08 0.21 -0.07 -0.55 8.42 8.09 2a1sB1 LYS 179 HA 0.05 0.07 0.39 -0.75 4.32 4.08 2a1sB1 LYS 179 HB2 0.07 0.02 0.07 -0.04 1.87 1.99 2a1sB1 LYS 179 HB3 0.06 0.04 -0.06 -0.04 1.79 1.78 2a1sB1 LYS 179 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 2a1sB1 LYS 179 HG3 0.04 0.04 0.02 -0.04 1.46 1.52 2a1sB1 LYS 179 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2a1sB1 LYS 179 HD3 0.02 -0.02 0.02 -0.04 1.68 1.67 2a1sB1 LYS 179 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2a1sB1 LYS 179 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2a1sB1 PHE 180 H 0.22 0.11 -0.41 -0.55 8.34 7.71 2a1sB1 PHE 180 HA 0.01 0.05 0.33 -0.75 4.62 4.25 2a1sB1 PHE 180 HB2 0.02 0.01 0.08 -0.04 3.15 3.22 2a1sB1 PHE 180 HB3 0.01 0.18 0.10 -0.04 3.06 3.31 2a1sB1 PHE 180 HD2 -0.00 0.05 -0.10 -0.04 7.28 7.18 2a1sB1 PHE 180 HE2 -0.00 0.03 -0.08 -0.04 7.38 7.29 2a1sB1 PHE 180 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.21 2a1sB1 ILE 181 H 0.20 0.51 -0.17 -0.55 8.25 8.23 2a1sB1 ILE 181 HA -0.04 0.03 0.43 -0.75 4.18 3.84 2a1sB1 ILE 181 HB 0.13 0.17 0.13 -0.04 1.89 2.27 2a1sB1 ILE 181 HG12 0.10 0.07 -0.07 -0.04 1.49 1.55 2a1sB1 ILE 181 HG13 0.07 -0.03 -0.01 -0.04 1.21 1.21 2a1sB1 ILE 181 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 2a1sB1 ILE 181 HD13 0.26 -0.02 -0.13 -0.04 0.88 0.95 2a1sB1 ASP 182 H 0.02 0.44 -0.20 -0.55 8.40 8.11 2a1sB1 ASP 182 HA -0.01 0.04 0.58 -0.75 4.63 4.49 2a1sB1 ASP 182 HB2 0.01 0.11 0.19 -0.04 2.71 2.98 2a1sB1 ASP 182 HB3 0.00 -0.04 0.05 -0.04 2.70 2.68 2a1sB1 GLN 183 H -0.07 0.60 -0.07 -0.55 8.47 8.37 2a1sB1 GLN 183 HA -0.06 0.01 0.36 -0.75 4.36 3.92 2a1sB1 GLN 183 HB2 -0.15 0.10 0.11 -0.04 2.15 2.18 2a1sB1 GLN 183 HB3 -0.10 -0.04 0.10 -0.04 2.02 1.95 2a1sB1 GLN 183 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.32 2a1sB1 GLN 183 HG3 -0.02 0.09 0.03 -0.04 2.39 2.45 2a1sB1 GLN 183 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 2a1sB1 GLN 183 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2a1sB1 VAL 184 H -0.16 0.13 -0.93 -0.55 8.24 6.73 2a1sB1 VAL 184 HA -0.16 0.11 0.83 -0.75 4.13 4.15 2a1sB1 VAL 184 HB -0.20 0.11 0.12 -0.04 2.12 2.10 2a1sB1 VAL 184 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 2a1sB1 VAL 184 HG23 -0.51 0.02 -0.07 -0.04 0.95 0.36 2a1sB1 VAL 185 H -0.06 0.51 0.13 -0.55 8.24 8.27 2a1sB1 VAL 185 HA 0.01 0.08 0.52 -0.75 4.13 3.98 2a1sB1 VAL 185 HB -0.01 0.02 0.22 -0.04 2.12 2.31 2a1sB1 VAL 185 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.85 2a1sB1 VAL 185 HG23 -0.00 0.07 0.05 -0.04 0.95 1.03 2a1sB1 GLU 186 H -0.04 0.57 -0.04 -0.55 8.60 8.54 2a1sB1 GLU 186 HA -0.02 0.04 0.38 -0.75 4.29 3.94 2a1sB1 GLU 186 HB2 -0.04 0.08 0.03 -0.04 2.09 2.12 2a1sB1 GLU 186 HB3 -0.03 -0.01 -0.13 -0.04 1.99 1.78 2a1sB1 GLU 186 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2a1sB1 GLU 186 HG3 -0.02 0.09 0.04 -0.04 2.34 2.41 2a1sB1 LYS 187 H -0.07 0.23 -0.43 -0.55 8.42 7.60 2a1sB1 LYS 187 HA -0.05 0.01 0.47 -0.75 4.32 3.99 2a1sB1 LYS 187 HB2 -0.09 0.18 0.07 -0.04 1.87 1.99 2a1sB1 LYS 187 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.64 2a1sB1 LYS 187 HG2 -0.05 -0.06 0.06 -0.04 1.46 1.36 2a1sB1 LYS 187 HG3 -0.07 0.21 0.12 -0.04 1.46 1.67 2a1sB1 LYS 187 HD2 -0.09 0.01 0.08 -0.04 1.69 1.64 2a1sB1 LYS 187 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.54 2a1sB1 LYS 187 HE2 -0.06 -0.06 0.03 -0.04 2.99 2.87 2a1sB1 LYS 187 HE3 -0.05 -0.04 0.03 -0.04 2.99 2.89 2a1sB1 ILE 188 H -0.10 0.33 -0.47 -0.55 8.25 7.46 2a1sB1 ILE 188 HA -0.19 0.02 0.57 -0.75 4.18 3.82 2a1sB1 ILE 188 HB -0.24 0.21 0.17 -0.04 1.89 1.98 2a1sB1 ILE 188 HG12 -0.16 0.24 0.12 -0.04 1.49 1.65 2a1sB1 ILE 188 HG13 -0.25 -0.06 0.01 -0.04 1.21 0.87 2a1sB1 ILE 188 HG23 -1.00 -0.01 -0.05 -0.04 0.93 -0.18 2a1sB1 ILE 188 HD13 -0.23 -0.02 -0.04 -0.04 0.88 0.55 2a1sB1 GLU 189 H -0.04 0.39 -0.03 -0.55 8.60 8.37 2a1sB1 GLU 189 HA 0.01 0.11 0.49 -0.75 4.29 4.15 2a1sB1 GLU 189 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 2a1sB1 GLU 189 HB3 0.01 -0.02 0.08 -0.04 1.99 2.01 2a1sB1 GLU 189 HG2 0.08 0.12 -0.06 -0.04 2.34 2.44 2a1sB1 GLU 189 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.22 2a1sB1 ASP 190 H -0.05 0.26 -0.47 -0.55 8.40 7.59 2a1sB1 ASP 190 HA -0.02 0.10 0.68 -0.75 4.63 4.62 2a1sB1 ASP 190 HB2 -0.03 0.01 0.07 -0.04 2.71 2.72 2a1sB1 ASP 190 HB3 -0.04 0.09 0.18 -0.04 2.70 2.88 2a1sB1 LEU 191 H -0.06 0.49 0.08 -0.55 8.37 8.33 2a1sB1 LEU 191 HA -0.04 -0.08 0.28 -0.75 4.35 3.75 2a1sB1 LEU 191 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.66 2a1sB1 LEU 191 HB3 -0.11 0.08 0.11 -0.04 1.64 1.67 2a1sB1 LEU 191 HG -0.06 0.01 -0.04 -0.04 1.64 1.51 2a1sB1 LEU 191 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 2a1sB1 LEU 191 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.71 2a1sB1 LEU 192 H -0.08 0.46 -0.63 -0.55 8.37 7.58 2a1sB1 LEU 192 HA -0.05 0.05 0.73 -0.75 4.35 4.33 2a1sB1 LEU 192 HB2 -0.13 0.00 0.09 -0.04 1.64 1.56 2a1sB1 LEU 192 HB3 -0.03 0.05 0.17 -0.04 1.64 1.79 2a1sB1 LEU 192 HG 0.01 -0.00 0.09 -0.04 1.64 1.70 2a1sB1 LEU 192 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 2a1sB1 LEU 192 HD23 0.13 -0.02 0.06 -0.04 0.89 1.02 2a1sB1 GLN 193 H -0.03 0.20 -0.45 -0.55 8.47 7.65 2a1sB1 GLN 193 HA -0.01 -0.04 0.37 -0.75 4.36 3.93 2a1sB1 GLN 193 HB2 -0.01 -0.12 0.16 -0.04 2.15 2.14 2a1sB1 GLN 193 HB3 -0.01 0.27 -0.12 -0.04 2.02 2.12 2a1sB1 GLN 193 HG2 -0.02 0.04 0.09 -0.04 2.40 2.47 2a1sB1 GLN 193 HG3 -0.01 -0.15 -0.17 -0.04 2.39 2.03 2a1sB1 GLN 193 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.87 2a1sB1 GLN 193 HE22 -0.01 -0.10 0.02 -0.04 7.69 7.56 2a1sB1 SER 194 H -0.02 0.32 0.05 -0.55 8.46 8.26 2a1sB1 SER 194 HA -0.01 0.01 0.23 -0.75 4.49 3.96 2a1sB1 SER 194 HB2 -0.02 0.07 0.03 -0.04 3.95 3.99 2a1sB1 SER 194 HB3 -0.02 -0.16 0.07 -0.04 3.93 3.78 2a1sB1 GLU 195 H -0.01 0.05 0.17 -0.55 8.60 8.26 2a1sB1 GLU 195 HA -0.01 0.24 0.43 -0.75 4.29 4.19 2a1sB1 GLU 195 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.07 2a1sB1 GLU 195 HB3 -0.01 0.00 0.16 -0.04 1.99 2.10 2a1sB1 GLU 195 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 2a1sB1 GLU 195 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 2a1sB1 GLU 196 H -0.01 -0.02 -0.23 -0.55 8.60 7.79 2a1sB1 GLU 196 HA -0.01 0.09 0.66 -0.75 4.29 4.28 2a1sB1 GLU 196 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 2a1sB1 GLU 196 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.89 2a1sB1 GLU 196 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2a1sB1 GLU 196 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.24 2a1sB1 ASN 197 H -0.01 0.13 0.08 -0.55 8.53 8.19 2a1sB1 ASN 197 HA -0.01 0.23 0.79 -0.75 4.76 5.02 2a1sB1 ASN 197 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 2a1sB1 ASN 197 HB3 -0.00 -0.04 0.22 -0.04 2.79 2.92 2a1sB1 ASN 197 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 2a1sB1 ASN 197 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.74 2a1sB1 LYS 198 H -0.01 0.29 -0.35 -0.55 8.42 7.80 2a1sB1 LYS 198 HA -0.00 0.14 0.68 -0.75 4.32 4.38 2a1sB1 LYS 198 HB2 -0.01 -0.10 -0.07 -0.04 1.87 1.65 2a1sB1 LYS 198 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.72 2a1sB1 LYS 198 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 2a1sB1 LYS 198 HG3 -0.01 0.23 0.06 -0.04 1.46 1.70 2a1sB1 LYS 198 HD2 -0.00 -0.04 0.13 -0.04 1.69 1.74 2a1sB1 LYS 198 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2a1sB1 LYS 198 HE2 -0.00 0.04 0.08 -0.04 2.99 3.06 2a1sB1 LYS 198 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2a1sB1 ASN 199 H 0.00 0.10 0.16 -0.55 8.53 8.25 2a1sB1 ASN 199 HA -0.00 0.29 0.95 -0.75 4.76 5.24 2a1sB1 ASN 199 HB2 0.02 -0.05 0.06 -0.04 2.88 2.87 2a1sB1 ASN 199 HB3 0.03 0.00 -0.13 -0.04 2.79 2.65 2a1sB1 ASN 199 HD21 0.03 0.02 -0.08 -0.04 7.03 6.96 2a1sB1 ASN 199 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.65 2a1sB1 LEU 200 H -0.02 0.61 0.23 -0.55 8.37 8.64 2a1sB1 LEU 200 HA -0.02 0.11 0.73 -0.75 4.35 4.42 2a1sB1 LEU 200 HB2 -0.06 0.19 0.19 -0.04 1.64 1.92 2a1sB1 LEU 200 HB3 -0.05 -0.13 0.25 -0.04 1.64 1.67 2a1sB1 LEU 200 HG -0.05 -0.03 -0.07 -0.04 1.64 1.44 2a1sB1 LEU 200 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.85 2a1sB1 LEU 200 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 2a1sB1 ASP 201 H 0.01 0.29 -0.03 -0.55 8.40 8.12 2a1sB1 ASP 201 HA 0.12 0.14 0.68 -0.75 4.63 4.81 2a1sB1 ASP 201 HB2 -0.02 0.03 0.04 -0.04 2.71 2.71 2a1sB1 ASP 201 HB3 0.03 -0.02 0.06 -0.04 2.70 2.72 2a1sB1 LEU 202 H 0.07 0.43 0.18 -0.55 8.37 8.50 2a1sB1 LEU 202 HA 0.00 -0.00 0.44 -0.75 4.35 4.03 2a1sB1 LEU 202 HB2 0.01 0.05 0.05 -0.04 1.64 1.71 2a1sB1 LEU 202 HB3 0.06 -0.09 0.01 -0.04 1.64 1.59 2a1sB1 LEU 202 HG 0.02 0.04 -0.03 -0.04 1.64 1.62 2a1sB1 LEU 202 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.83 2a1sB1 LEU 202 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 2a1sB1 GLU 203 H 0.02 0.06 0.15 -0.55 8.60 8.29 2a1sB1 GLU 203 HA 0.03 0.11 0.36 -0.75 4.29 4.04 2a1sB1 GLU 203 HB2 0.05 -0.07 0.09 -0.04 2.09 2.13 2a1sB1 GLU 203 HB3 0.05 0.07 0.04 -0.04 1.99 2.11 2a1sB1 GLU 203 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2a1sB1 GLU 203 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 2a1sB1 PRO 204 HA 0.12 0.01 0.55 -0.51 4.44 4.62 2a1sB1 PRO 204 HB2 0.06 0.01 0.05 -0.04 2.28 2.36 2a1sB1 PRO 204 HB3 0.09 0.08 0.11 -0.04 2.02 2.26 2a1sB1 PRO 204 HG2 0.04 -0.00 0.12 -0.04 2.03 2.14 2a1sB1 PRO 204 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2a1sB1 PRO 204 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 2a1sB1 PRO 204 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 2a1sB1 CYS 205 H 0.10 0.11 0.23 -0.55 8.50 8.39 2a1sB1 CYS 205 HA 0.07 0.22 0.80 -0.75 4.58 4.92 2a1sB1 CYS 205 HB2 0.07 -0.27 0.15 -0.04 2.97 2.88 2a1sB1 CYS 205 HB3 0.27 0.23 -0.04 -0.04 2.97 3.38 2a1sB1 THR 206 H -0.02 0.01 0.20 -0.55 8.28 7.91 2a1sB1 THR 206 HA 0.02 0.33 0.32 -0.75 4.39 4.31 2a1sB1 THR 206 HB 0.04 0.10 0.14 -0.04 4.32 4.56 2a1sB1 THR 206 HG23 -0.02 0.05 0.03 -0.04 1.22 1.24 2a1sB1 GLY 207 H 0.02 -0.24 -0.00 -0.55 8.43 7.67 2a1sB1 GLY 207 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 2a1sB1 GLY 207 HA3 0.03 0.39 0.90 -0.51 4.01 4.81 2a1sB1 PHE 208 H 0.16 0.24 -0.30 -0.55 8.34 7.89 2a1sB1 PHE 208 HA -0.02 0.22 0.72 -0.75 4.62 4.79 2a1sB1 PHE 208 HB2 -0.02 0.11 0.07 -0.04 3.15 3.27 2a1sB1 PHE 208 HB3 -0.04 -0.03 0.06 -0.04 3.06 3.02 2a1sB1 PHE 208 HD2 -0.04 0.00 -0.01 -0.04 7.28 7.20 2a1sB1 PHE 208 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.32 2a1sB1 PHE 208 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2a1sB1 GLN 209 H -0.03 -0.04 0.02 -0.55 8.47 7.87 2a1sB1 GLN 209 HA -0.38 0.24 0.59 -0.75 4.36 4.06 2a1sB1 GLN 209 HB2 -0.11 -0.40 0.22 -0.04 2.15 1.82 2a1sB1 GLN 209 HB3 -0.21 0.18 -0.01 -0.04 2.02 1.95 2a1sB1 GLN 209 HG2 -0.57 0.12 0.03 -0.04 2.40 1.93 2a1sB1 GLN 209 HG3 -0.18 -0.04 0.05 -0.04 2.39 2.18 2a1sB1 GLN 209 HE21 -0.69 0.08 0.03 -0.04 6.97 6.35 2a1sB1 GLN 209 HE22 -1.04 0.02 0.02 -0.04 7.69 6.64 2a1sB1 ARG 210 H 0.00 -0.27 -0.07 -0.55 8.46 7.57 2a1sB1 ARG 210 HA 0.12 0.14 0.36 -0.75 4.34 4.21 2a1sB1 ARG 210 HB2 0.02 -0.21 0.04 -0.04 1.90 1.71 2a1sB1 ARG 210 HB3 -0.04 0.20 -0.07 -0.04 1.80 1.85 2a1sB1 ARG 210 HG2 0.11 0.02 -0.03 -0.04 1.67 1.74 2a1sB1 ARG 210 HG3 0.08 0.01 -0.07 -0.04 1.67 1.65 2a1sB1 ARG 210 HD2 -0.01 0.09 -0.10 -0.04 3.22 3.15 2a1sB1 ARG 210 HD3 -0.03 0.00 -0.08 -0.04 3.22 3.07 2a1sB1 LYS 211 H -0.04 0.10 -0.79 -0.55 8.42 7.14 2a1sB1 LYS 211 HA -0.07 0.07 0.41 -0.75 4.32 3.99 2a1sB1 LYS 211 HB2 -0.03 0.07 0.11 -0.04 1.87 1.99 2a1sB1 LYS 211 HB3 -0.00 -0.00 0.17 -0.04 1.79 1.91 2a1sB1 LYS 211 HG2 0.02 -0.06 -0.13 -0.04 1.46 1.25 2a1sB1 LYS 211 HG3 0.02 0.01 0.00 -0.04 1.46 1.46 2a1sB1 LYS 211 HD2 0.16 -0.04 0.05 -0.04 1.69 1.82 2a1sB1 LYS 211 HD3 0.01 0.03 -0.12 -0.04 1.68 1.57 2a1sB1 LYS 211 HE2 0.15 -0.01 -0.01 -0.04 2.99 3.08 2a1sB1 LYS 211 HE3 0.08 0.01 -0.05 -0.04 2.99 2.99 2a1sB1 LEU 212 H -0.17 0.35 -0.24 -0.55 8.37 7.77 2a1sB1 LEU 212 HA -0.02 0.04 0.35 -0.75 4.35 3.96 2a1sB1 LEU 212 HB2 -0.24 0.02 0.26 -0.04 1.64 1.63 2a1sB1 LEU 212 HB3 -0.07 -0.02 0.01 -0.04 1.64 1.53 2a1sB1 LEU 212 HG -0.90 0.18 0.13 -0.04 1.64 1.01 2a1sB1 LEU 212 HD13 -0.40 -0.03 0.00 -0.04 0.93 0.46 2a1sB1 LEU 212 HD23 -0.06 -0.00 0.03 -0.04 0.89 0.82 2a1sB1 ILE 213 H 0.08 0.40 -0.45 -0.55 8.25 7.73 2a1sB1 ILE 213 HA 0.09 0.05 0.36 -0.75 4.18 3.92 2a1sB1 ILE 213 HB 0.19 0.08 0.08 -0.04 1.89 2.19 2a1sB1 ILE 213 HG12 0.09 0.00 -0.05 -0.04 1.49 1.49 2a1sB1 ILE 213 HG13 0.22 0.08 -0.08 -0.04 1.21 1.39 2a1sB1 ILE 213 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.70 2a1sB1 ILE 213 HD13 0.17 -0.03 -0.12 -0.04 0.88 0.85 2a1sB1 TYR 214 H 0.33 0.44 -0.10 -0.55 8.29 8.41 2a1sB1 TYR 214 HA 0.02 0.04 0.39 -0.75 4.56 4.26 2a1sB1 TYR 214 HB2 0.02 0.07 0.21 -0.04 3.06 3.32 2a1sB1 TYR 214 HB3 0.03 0.01 -0.07 -0.04 2.98 2.90 2a1sB1 TYR 214 HD2 0.01 0.07 0.01 -0.04 7.15 7.20 2a1sB1 TYR 214 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 2a1sB1 GLN 215 H 0.18 0.56 0.01 -0.55 8.47 8.67 2a1sB1 GLN 215 HA 0.16 -0.00 0.42 -0.75 4.36 4.18 2a1sB1 GLN 215 HB2 0.10 -0.02 0.10 -0.04 2.15 2.29 2a1sB1 GLN 215 HB3 0.12 0.13 0.05 -0.04 2.02 2.28 2a1sB1 GLN 215 HG2 0.17 -0.03 0.04 -0.04 2.40 2.53 2a1sB1 GLN 215 HG3 0.09 -0.04 0.02 -0.04 2.39 2.42 2a1sB1 GLN 215 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 2a1sB1 GLN 215 HE22 0.06 -0.04 -0.02 -0.04 7.69 7.65 2a1sB1 THR 216 H 0.14 0.19 -0.91 -0.55 8.28 7.15 2a1sB1 THR 216 HA 0.27 0.05 0.64 -0.75 4.39 4.60 2a1sB1 THR 216 HB 0.08 0.13 0.20 -0.04 4.32 4.69 2a1sB1 THR 216 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.04 2a1sB1 LEU 217 H 0.03 0.60 0.15 -0.55 8.37 8.60 2a1sB1 LEU 217 HA 0.03 0.02 0.61 -0.75 4.35 4.26 2a1sB1 LEU 217 HB2 -0.09 0.02 0.07 -0.04 1.64 1.60 2a1sB1 LEU 217 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 2a1sB1 LEU 217 HG -0.03 0.18 0.04 -0.04 1.64 1.79 2a1sB1 LEU 217 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.64 2a1sB1 LEU 217 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 2a1sB1 SER 218 H 0.08 0.18 -0.71 -0.55 8.46 7.47 2a1sB1 SER 218 HA 0.05 0.13 0.67 -0.75 4.49 4.59 2a1sB1 SER 218 HB2 0.11 -0.06 0.02 -0.04 3.95 3.99 2a1sB1 SER 218 HB3 0.13 0.11 0.01 -0.04 3.93 4.13 2a1sB1 TRP 219 H 0.18 0.23 -0.03 -0.55 7.97 7.80 2a1sB1 TRP 219 HA -0.01 0.18 0.64 -0.75 4.62 4.66 2a1sB1 TRP 219 HB2 -0.02 -0.02 0.11 -0.04 3.23 3.27 2a1sB1 TRP 219 HB3 -0.00 -0.00 0.06 -0.04 3.23 3.25 2a1sB1 TRP 219 HD1 0.01 0.28 0.23 -0.04 7.22 7.69 2a1sB1 TRP 219 HE1 0.00 -0.03 0.03 -0.04 10.20 10.16 2a1sB1 TRP 219 HE3 -0.04 -0.00 -0.06 -0.04 7.59 7.45 2a1sB1 TRP 219 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2a1sB1 TRP 219 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.01 2a1sB1 TRP 219 HH2 -0.03 -0.03 -0.01 -0.04 7.19 7.08 2a1sB1 LYS 220 H -0.51 0.18 -0.14 -0.55 8.42 7.39 2a1sB1 LYS 220 HA -0.65 0.18 0.82 -0.75 4.32 3.91 2a1sB1 LYS 220 HB2 -1.51 -0.00 0.05 -0.04 1.87 0.37 2a1sB1 LYS 220 HB3 -0.76 0.04 0.00 -0.04 1.79 1.03 2a1sB1 LYS 220 HG2 -1.02 0.00 0.07 -0.04 1.46 0.48 2a1sB1 LYS 220 HG3 -0.83 -0.01 0.06 -0.04 1.46 0.63 2a1sB1 LYS 220 HD2 -0.42 0.01 -0.03 -0.04 1.69 1.21 2a1sB1 LYS 220 HD3 -0.39 -0.03 -0.01 -0.04 1.68 1.21 2a1sB1 LYS 220 HE2 -0.55 -0.00 -0.00 -0.04 2.99 2.39 2a1sB1 LYS 220 HE3 -0.73 0.03 -0.01 -0.04 2.99 2.25 2a1sB1 TYR 221 H -0.14 0.08 -0.39 -0.55 8.29 7.29 2a1sB1 TYR 221 HA -0.09 0.13 0.53 -0.75 4.56 4.37 2a1sB1 TYR 221 HB2 -0.11 0.06 0.13 -0.04 3.06 3.09 2a1sB1 TYR 221 HB3 -0.08 -0.07 0.05 -0.04 2.98 2.84 2a1sB1 TYR 221 HD2 -0.13 -0.07 -0.03 -0.04 7.15 6.88 2a1sB1 TYR 221 HE2 -0.12 -0.03 -0.05 -0.04 6.85 6.61 2a1sB1 PRO 222 HA 0.03 0.14 0.65 -0.51 4.44 4.75 2a1sB1 PRO 222 HB2 0.03 -0.04 0.16 -0.04 2.28 2.38 2a1sB1 PRO 222 HB3 0.04 0.16 0.15 -0.04 2.02 2.32 2a1sB1 PRO 222 HG2 0.01 -0.03 -0.08 -0.04 2.03 1.89 2a1sB1 PRO 222 HG3 0.03 0.07 -0.02 -0.04 2.03 2.07 2a1sB1 PRO 222 HD2 -0.06 0.12 -0.24 -0.04 3.68 3.45 2a1sB1 PRO 222 HD3 -0.06 0.07 -0.49 -0.04 3.65 3.14 2a1sB1 LYS 223 H 0.06 0.06 -0.82 -0.55 8.42 7.17 2a1sB1 LYS 223 HA 0.02 0.17 0.65 -0.75 4.32 4.40 2a1sB1 LYS 223 HB2 0.06 -0.08 0.11 -0.04 1.87 1.92 2a1sB1 LYS 223 HB3 0.02 0.01 0.00 -0.04 1.79 1.79 2a1sB1 LYS 223 HG2 0.01 0.04 -0.22 -0.04 1.46 1.25 2a1sB1 LYS 223 HG3 0.01 0.00 -0.14 -0.04 1.46 1.30 2a1sB1 LYS 223 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 2a1sB1 LYS 223 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2a1sB1 LYS 223 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2a1sB1 LYS 223 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.93 2a1sB1 GLY 224 H 0.04 0.14 0.03 -0.55 8.43 8.10 2a1sB1 GLY 224 HA2 -0.00 0.20 0.82 -0.51 4.01 4.51 2a1sB1 GLY 224 HA3 -0.01 -0.03 0.45 -0.51 4.01 3.91 2a1sB1 ILE 225 H 0.02 0.22 -0.61 -0.55 8.25 7.33 2a1sB1 ILE 225 HA -0.03 0.13 0.41 -0.75 4.18 3.94 2a1sB1 ILE 225 HB 0.03 -0.41 0.21 -0.04 1.89 1.68 2a1sB1 ILE 225 HG12 0.03 0.32 0.18 -0.04 1.49 1.98 2a1sB1 ILE 225 HG13 0.02 0.00 -0.40 -0.04 1.21 0.79 2a1sB1 ILE 225 HG23 -0.03 0.05 0.08 -0.04 0.93 0.99 2a1sB1 ILE 225 HD13 0.03 0.03 0.01 -0.04 0.88 0.91 2a1sB1 HIS 226 H 0.05 0.06 0.08 -0.55 8.41 8.06 2a1sB1 HIS 226 HA -0.05 -0.04 0.43 -0.75 4.63 4.21 2a1sB1 HIS 226 HB2 -0.03 -0.04 -0.14 -0.04 3.26 3.00 2a1sB1 HIS 226 HB3 -0.05 0.11 0.28 -0.04 3.20 3.49 2a1sB1 HIS 226 HD2 -0.03 -0.04 -0.14 -0.04 6.97 6.72 2a1sB1 HIS 226 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.65 2a1sB1 VAL 227 H -0.22 0.13 0.18 -0.55 8.24 7.79 2a1sB1 VAL 227 HA -0.28 0.39 1.00 -0.75 4.13 4.49 2a1sB1 VAL 227 HB -0.52 -0.00 0.06 -0.04 2.12 1.62 2a1sB1 VAL 227 HG13 -0.36 -0.01 -0.16 -0.04 0.97 0.41 2a1sB1 VAL 227 HG23 -0.69 -0.02 -0.01 -0.04 0.95 0.18 2a1sB1 GLU 228 H -0.19 0.31 0.35 -0.55 8.60 8.53 2a1sB1 GLU 228 HA -0.09 0.15 0.72 -0.75 4.29 4.32 2a1sB1 GLU 228 HB2 -0.29 0.05 -0.20 -0.04 2.09 1.61 2a1sB1 GLU 228 HB3 -0.16 -0.06 -0.04 -0.04 1.99 1.68 2a1sB1 GLU 228 HG2 -0.07 -0.09 0.08 -0.04 2.34 2.22 2a1sB1 GLU 228 HG3 -0.09 0.06 -0.00 -0.04 2.34 2.27 2a1sB1 THR 229 H -0.06 0.21 0.05 -0.55 8.28 7.93 2a1sB1 THR 229 HA -0.13 0.37 1.05 -0.75 4.39 4.93 2a1sB1 THR 229 HB -0.02 -0.03 0.17 -0.04 4.32 4.39 2a1sB1 THR 229 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 2a1sB1 LEU 230 H -0.51 0.17 0.01 -0.55 8.37 7.49 2a1sB1 LEU 230 HA -0.13 0.16 0.64 -0.75 4.35 4.27 2a1sB1 LEU 230 HB2 -0.98 -0.03 -0.03 -0.04 1.64 0.56 2a1sB1 LEU 230 HB3 -0.13 0.08 0.10 -0.04 1.64 1.65 2a1sB1 LEU 230 HG -0.19 -0.09 -0.14 -0.04 1.64 1.17 2a1sB1 LEU 230 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 2a1sB1 LEU 230 HD23 -0.04 0.03 -0.00 -0.04 0.89 0.84 2a1sB1 GLU 231 H 0.03 0.23 0.20 -0.55 8.60 8.52 2a1sB1 GLU 231 HA 0.16 0.13 0.58 -0.75 4.29 4.40 2a1sB1 GLU 231 HB2 0.05 -0.00 0.04 -0.04 2.09 2.14 2a1sB1 GLU 231 HB3 0.06 0.04 0.17 -0.04 1.99 2.22 2a1sB1 GLU 231 HG2 0.02 0.15 -0.15 -0.04 2.34 2.31 2a1sB1 GLU 231 HG3 0.01 -0.06 -0.13 -0.04 2.34 2.11 2a1sB1 THR 232 H 0.12 0.19 -0.15 -0.55 8.28 7.90 2a1sB1 THR 232 HA 0.09 0.15 0.64 -0.75 4.39 4.51 2a1sB1 THR 232 HB 0.01 -0.20 0.15 -0.04 4.32 4.23 2a1sB1 THR 232 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.06 2a1sB1 GLU 233 H 0.02 0.13 0.15 -0.55 8.60 8.36 2a1sB1 GLU 233 HA 0.02 0.19 0.70 -0.75 4.29 4.46 2a1sB1 GLU 233 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 2a1sB1 GLU 233 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 2a1sB1 GLU 233 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 2a1sB1 GLU 233 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2a1sB1 LYS 234 H 0.01 0.04 -0.00 -0.55 8.42 7.91 2a1sB1 LYS 234 HA 0.01 0.17 0.68 -0.75 4.32 4.42 2a1sB1 LYS 234 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 2a1sB1 LYS 234 HB3 0.01 0.06 0.11 -0.04 1.79 1.92 2a1sB1 LYS 234 HG2 0.00 0.04 0.07 -0.04 1.46 1.54 2a1sB1 LYS 234 HG3 0.00 -0.03 0.00 -0.04 1.46 1.40 2a1sB1 LYS 234 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2a1sB1 LYS 234 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2a1sB1 LYS 234 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2a1sB1 LYS 234 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2a1sB1 LYS 235 H 0.03 0.05 -0.85 -0.55 8.42 7.09 2a1sB1 LYS 235 HA 0.03 0.15 0.22 -0.75 4.32 3.97 2a1sB1 LYS 235 HB2 0.02 0.16 0.17 -0.04 1.87 2.17 2a1sB1 LYS 235 HB3 0.02 -0.12 0.15 -0.04 1.79 1.80 2a1sB1 LYS 235 HG2 0.01 -0.02 -0.59 -0.04 1.46 0.82 2a1sB1 LYS 235 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.32 2a1sB1 LYS 235 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2a1sB1 LYS 235 HD3 0.02 0.08 -0.10 -0.04 1.68 1.64 2a1sB1 LYS 235 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 2a1sB1 LYS 235 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2a1sB1 GLU 236 H 0.03 0.12 0.15 -0.55 8.60 8.35 2a1sB1 GLU 236 HA 0.04 0.03 0.34 -0.75 4.29 3.95 2a1sB1 GLU 236 HB2 0.03 0.39 0.43 -0.04 2.09 2.90 2a1sB1 GLU 236 HB3 0.06 -0.05 0.10 -0.04 1.99 2.07 2a1sB1 GLU 236 HG2 0.05 -0.01 0.11 -0.04 2.34 2.45 2a1sB1 GLU 236 HG3 0.03 -0.01 0.09 -0.04 2.34 2.40 2a1sB1 ARG 237 H 0.08 0.22 0.16 -0.55 8.46 8.37 2a1sB1 ARG 237 HA 0.10 0.33 0.90 -0.75 4.34 4.92 2a1sB1 ARG 237 HB2 0.04 -0.08 0.07 -0.04 1.90 1.89 2a1sB1 ARG 237 HB3 0.03 0.07 -0.02 -0.04 1.80 1.83 2a1sB1 ARG 237 HG2 0.02 0.15 -0.01 -0.04 1.67 1.78 2a1sB1 ARG 237 HG3 0.03 -0.12 -0.46 -0.04 1.67 1.08 2a1sB1 ARG 237 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 2a1sB1 ARG 237 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 2a1sB1 TYR 238 H 0.11 0.42 0.09 -0.55 8.29 8.35 2a1sB1 TYR 238 HA 0.03 0.09 0.80 -0.75 4.56 4.73 2a1sB1 TYR 238 HB2 0.02 0.27 0.12 -0.04 3.06 3.42 2a1sB1 TYR 238 HB3 0.02 -0.04 -0.10 -0.04 2.98 2.82 2a1sB1 TYR 238 HD2 0.01 0.11 -0.23 -0.04 7.15 6.99 2a1sB1 TYR 238 HE2 0.00 0.03 -0.30 -0.04 6.85 6.54 2a1sB1 ILE 239 H 0.16 0.29 0.11 -0.55 8.25 8.26 2a1sB1 ILE 239 HA -0.05 0.38 1.04 -0.75 4.18 4.79 2a1sB1 ILE 239 HB 0.07 -0.03 0.07 -0.04 1.89 1.95 2a1sB1 ILE 239 HG12 0.17 0.14 0.03 -0.04 1.49 1.78 2a1sB1 ILE 239 HG13 0.10 -0.11 -0.19 -0.04 1.21 0.98 2a1sB1 ILE 239 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 2a1sB1 ILE 239 HD13 0.17 -0.02 -0.03 -0.04 0.88 0.96 2a1sB1 VAL 240 H -0.11 0.33 0.25 -0.55 8.24 8.16 2a1sB1 VAL 240 HA 0.01 0.30 0.81 -0.75 4.13 4.50 2a1sB1 VAL 240 HB -0.10 -0.05 -0.01 -0.04 2.12 1.93 2a1sB1 VAL 240 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 2a1sB1 VAL 240 HG23 -0.05 -0.00 -0.27 -0.04 0.95 0.58 2a1sB1 ILE 241 H -0.04 0.33 0.25 -0.55 8.25 8.24 2a1sB1 ILE 241 HA -0.12 0.45 1.14 -0.75 4.18 4.89 2a1sB1 ILE 241 HB -0.10 -0.08 0.13 -0.04 1.89 1.79 2a1sB1 ILE 241 HG12 -0.15 0.05 -0.12 -0.04 1.49 1.23 2a1sB1 ILE 241 HG13 -0.09 -0.19 -0.34 -0.04 1.21 0.56 2a1sB1 ILE 241 HG23 -0.15 0.05 -0.05 -0.04 0.93 0.74 2a1sB1 ILE 241 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 2a1sB1 SER 242 H -0.03 0.62 0.31 -0.55 8.46 8.81 2a1sB1 SER 242 HA -0.01 0.11 0.95 -0.75 4.49 4.78 2a1sB1 SER 242 HB2 0.15 0.01 -0.04 -0.04 3.95 4.03 2a1sB1 SER 242 HB3 0.05 0.06 -0.13 -0.04 3.93 3.87 2a1sB1 LYS 243 H -0.01 0.15 0.15 -0.55 8.42 8.16 2a1sB1 LYS 243 HA -0.03 0.16 0.71 -0.75 4.32 4.40 2a1sB1 LYS 243 HB2 -0.02 -0.07 0.17 -0.04 1.87 1.91 2a1sB1 LYS 243 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2a1sB1 LYS 243 HG2 -0.05 0.06 0.01 -0.04 1.46 1.44 2a1sB1 LYS 243 HG3 -0.03 -0.03 0.15 -0.04 1.46 1.52 2a1sB1 LYS 243 HD2 -0.03 0.07 0.16 -0.04 1.69 1.85 2a1sB1 LYS 243 HD3 -0.02 -0.07 0.12 -0.04 1.68 1.67 2a1sB1 LYS 243 HE2 -0.02 -0.14 0.04 -0.04 2.99 2.83 2a1sB1 LYS 243 HE3 -0.03 -0.05 0.14 -0.04 2.99 3.01 2a1sB1 VAL 244 H -0.01 0.21 0.06 -0.55 8.24 7.95 2a1sB1 VAL 244 HA -0.03 0.08 0.90 -0.75 4.13 4.33 2a1sB1 VAL 244 HB -0.01 0.08 -0.14 -0.04 2.12 2.01 2a1sB1 VAL 244 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.65 2a1sB1 VAL 244 HG23 -0.09 -0.01 -0.34 -0.04 0.95 0.46 2a1sB1 ASP 245 H -0.02 0.13 0.08 -0.55 8.40 8.04 2a1sB1 ASP 245 HA -0.01 0.20 0.55 -0.75 4.63 4.62 2a1sB1 ASP 245 HB2 -0.01 0.13 0.11 -0.04 2.71 2.89 2a1sB1 ASP 245 HB3 -0.01 -0.17 0.07 -0.04 2.70 2.55 2a1sB1 GLU 246 H -0.01 0.20 0.19 -0.55 8.60 8.43 2a1sB1 GLU 246 HA -0.01 0.16 0.43 -0.75 4.29 4.11 2a1sB1 GLU 246 HB2 -0.00 0.08 0.17 -0.04 2.09 2.30 2a1sB1 GLU 246 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.02 2a1sB1 GLU 246 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 2a1sB1 GLU 246 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.26 2a1sB1 GLU 247 H -0.01 0.09 -0.13 -0.55 8.60 8.00 2a1sB1 GLU 247 HA -0.01 0.15 0.62 -0.75 4.29 4.30 2a1sB1 GLU 247 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 2a1sB1 GLU 247 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 2a1sB1 GLU 247 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 2a1sB1 GLU 247 HG3 -0.00 0.02 0.07 -0.04 2.34 2.38 2a1sB1 GLU 248 H -0.02 0.10 -0.23 -0.55 8.60 7.90 2a1sB1 GLU 248 HA -0.02 0.09 0.58 -0.75 4.29 4.18 2a1sB1 GLU 248 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.09 2a1sB1 GLU 248 HB3 -0.04 0.11 0.08 -0.04 1.99 2.10 2a1sB1 GLU 248 HG2 -0.04 0.08 0.01 -0.04 2.34 2.35 2a1sB1 GLU 248 HG3 -0.05 -0.01 -0.11 -0.04 2.34 2.13 2a1sB1 ARG 249 H -0.03 0.37 -0.25 -0.55 8.46 8.00 2a1sB1 ARG 249 HA -0.07 0.06 0.36 -0.75 4.34 3.94 2a1sB1 ARG 249 HB2 -0.04 0.13 0.01 -0.04 1.90 1.96 2a1sB1 ARG 249 HB3 -0.02 0.08 0.13 -0.04 1.80 1.94 2a1sB1 ARG 249 HG2 -0.03 -0.04 -0.10 -0.04 1.67 1.47 2a1sB1 ARG 249 HG3 -0.05 0.00 -0.02 -0.04 1.67 1.56 2a1sB1 ARG 249 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 2a1sB1 ARG 249 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 2a1sB1 LYS 250 H -0.02 0.46 -0.09 -0.55 8.42 8.22 2a1sB1 LYS 250 HA -0.01 0.07 0.38 -0.75 4.32 4.02 2a1sB1 LYS 250 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 2a1sB1 LYS 250 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.72 2a1sB1 LYS 250 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.45 2a1sB1 LYS 250 HG3 -0.01 0.16 0.14 -0.04 1.46 1.71 2a1sB1 LYS 250 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 2a1sB1 LYS 250 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.63 2a1sB1 LYS 250 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2a1sB1 LYS 250 HE3 -0.01 0.11 -0.17 -0.04 2.99 2.88 2a1sB1 ARG 251 H -0.01 0.44 -0.24 -0.55 8.46 8.10 2a1sB1 ARG 251 HA 0.00 0.01 0.29 -0.75 4.34 3.89 2a1sB1 ARG 251 HB2 -0.00 0.02 0.12 -0.04 1.90 2.00 2a1sB1 ARG 251 HB3 -0.01 0.07 0.17 -0.04 1.80 1.99 2a1sB1 ARG 251 HG2 -0.00 0.02 -0.33 -0.04 1.67 1.32 2a1sB1 ARG 251 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 2a1sB1 ARG 251 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 2a1sB1 ARG 251 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2a1sB1 ARG 252 H -0.02 0.62 -0.22 -0.55 8.46 8.29 2a1sB1 ARG 252 HA -0.01 0.01 0.57 -0.75 4.34 4.16 2a1sB1 ARG 252 HB2 -0.06 0.15 0.17 -0.04 1.90 2.13 2a1sB1 ARG 252 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 2a1sB1 ARG 252 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 2a1sB1 ARG 252 HG3 -0.04 0.10 0.09 -0.04 1.67 1.78 2a1sB1 ARG 252 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.03 2a1sB1 ARG 252 HD3 -0.13 0.00 -0.11 -0.04 3.22 2.94 2a1sB1 GLU 253 H -0.01 0.52 -0.24 -0.55 8.60 8.33 2a1sB1 GLU 253 HA 0.03 0.04 0.69 -0.75 4.29 4.29 2a1sB1 GLU 253 HB2 -0.00 0.16 0.15 -0.04 2.09 2.35 2a1sB1 GLU 253 HB3 0.01 -0.04 0.20 -0.04 1.99 2.12 2a1sB1 GLU 253 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2a1sB1 GLU 253 HG3 -0.01 -0.05 -0.10 -0.04 2.34 2.14 2a1sB1 GLN 254 H 0.02 0.22 -0.34 -0.55 8.47 7.83 2a1sB1 GLN 254 HA 0.09 0.13 0.77 -0.75 4.36 4.59 2a1sB1 GLN 254 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 2a1sB1 GLN 254 HB3 0.05 -0.04 0.04 -0.04 2.02 2.04 2a1sB1 GLN 254 HG2 0.01 0.16 -0.13 -0.04 2.40 2.40 2a1sB1 GLN 254 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 2a1sB1 GLN 254 HE21 -0.05 -0.01 0.04 -0.04 6.97 6.91 2a1sB1 GLN 254 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.55 2a1sB1 GLN 255 H 0.03 0.66 0.13 -0.55 8.47 8.75 2a1sB1 GLN 255 HA 0.03 0.04 0.62 -0.75 4.36 4.31 2a1sB1 GLN 255 HB2 0.02 0.16 0.28 -0.04 2.15 2.57 2a1sB1 GLN 255 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 2a1sB1 GLN 255 HG2 0.02 -0.05 0.10 -0.04 2.40 2.43 2a1sB1 GLN 255 HG3 0.01 0.10 0.12 -0.04 2.39 2.58 2a1sB1 GLN 255 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 2a1sB1 GLN 255 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2a1sB1 LYS 256 H 0.05 0.26 -0.20 -0.55 8.42 7.97 2a1sB1 LYS 256 HA 0.05 0.05 0.40 -0.75 4.32 4.06 2a1sB1 LYS 256 HB2 0.04 0.19 0.17 -0.04 1.87 2.23 2a1sB1 LYS 256 HB3 0.06 -0.02 0.07 -0.04 1.79 1.86 2a1sB1 LYS 256 HG2 0.07 0.00 -0.16 -0.04 1.46 1.32 2a1sB1 LYS 256 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 2a1sB1 LYS 256 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 2a1sB1 LYS 256 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2a1sB1 LYS 256 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 2a1sB1 LYS 256 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 2a1sB1 HIS 257 H 0.15 0.14 -0.37 -0.55 8.41 7.78 2a1sB1 HIS 257 HA 0.06 0.10 0.56 -0.75 4.63 4.59 2a1sB1 HIS 257 HB2 0.03 0.07 0.11 -0.04 3.26 3.43 2a1sB1 HIS 257 HB3 0.03 0.04 0.10 -0.04 3.20 3.33 2a1sB1 HIS 257 HD2 0.06 0.03 0.06 -0.04 6.97 7.07 2a1sB1 HIS 257 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2a1sB1 ALA 258 H 0.06 0.39 -0.39 -0.55 8.40 7.91 2a1sB1 ALA 258 HA -0.10 0.04 0.44 -0.75 4.34 3.97 2a1sB1 ALA 258 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2a1sB1 LYS 259 H 0.01 0.54 -0.11 -0.55 8.42 8.31 2a1sB1 LYS 259 HA 0.01 -0.00 0.42 -0.75 4.32 4.00 2a1sB1 LYS 259 HB2 0.03 0.08 0.15 -0.04 1.87 2.09 2a1sB1 LYS 259 HB3 0.04 0.06 0.19 -0.04 1.79 2.04 2a1sB1 LYS 259 HG2 0.05 -0.01 -0.18 -0.04 1.46 1.27 2a1sB1 LYS 259 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 2a1sB1 LYS 259 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.66 2a1sB1 LYS 259 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 2a1sB1 LYS 259 HE2 0.05 0.05 0.02 -0.04 2.99 3.07 2a1sB1 LYS 259 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 2a1sB1 GLU 260 H 0.04 0.46 -0.09 -0.55 8.60 8.47 2a1sB1 GLU 260 HA 0.11 0.00 0.50 -0.75 4.29 4.14 2a1sB1 GLU 260 HB2 0.34 -0.01 0.06 -0.04 2.09 2.44 2a1sB1 GLU 260 HB3 0.20 -0.02 0.11 -0.04 1.99 2.25 2a1sB1 GLU 260 HG2 0.05 0.10 0.19 -0.04 2.34 2.63 2a1sB1 GLU 260 HG3 0.12 0.04 -0.01 -0.04 2.34 2.45 2a1sB1 GLN 261 H -0.14 0.49 -0.28 -0.55 8.47 8.00 2a1sB1 GLN 261 HA -0.12 0.03 0.54 -0.75 4.36 4.06 2a1sB1 GLN 261 HB2 -0.24 0.12 0.20 -0.04 2.15 2.20 2a1sB1 GLN 261 HB3 -0.12 -0.07 0.06 -0.04 2.02 1.85 2a1sB1 GLN 261 HG2 -0.28 -0.01 0.05 -0.04 2.40 2.12 2a1sB1 GLN 261 HG3 -0.63 -0.02 0.03 -0.04 2.39 1.74 2a1sB1 GLN 261 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2a1sB1 GLN 261 HE22 0.10 -0.01 0.01 -0.04 7.69 7.74 2a1sB1 GLU 262 H -0.03 0.48 -0.23 -0.55 8.60 8.27 2a1sB1 GLU 262 HA -0.01 0.05 0.71 -0.75 4.29 4.28 2a1sB1 GLU 262 HB2 -0.00 0.09 0.15 -0.04 2.09 2.29 2a1sB1 GLU 262 HB3 0.02 0.07 0.18 -0.04 1.99 2.22 2a1sB1 GLU 262 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.25 2a1sB1 GLU 262 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2a1sB1 GLU 263 H 0.03 0.62 0.12 -0.55 8.60 8.83 2a1sB1 GLU 263 HA 0.09 -0.02 0.42 -0.75 4.29 4.03 2a1sB1 GLU 263 HB2 0.12 0.12 0.21 -0.04 2.09 2.50 2a1sB1 GLU 263 HB3 0.27 -0.00 -0.01 -0.04 1.99 2.21 2a1sB1 GLU 263 HG2 0.09 -0.03 0.05 -0.04 2.34 2.41 2a1sB1 GLU 263 HG3 0.07 0.04 0.06 -0.04 2.34 2.47 2a1sB1 LEU 264 H -0.06 0.36 -0.55 -0.55 8.37 7.57 2a1sB1 LEU 264 HA -0.43 0.05 0.45 -0.75 4.35 3.66 2a1sB1 LEU 264 HB2 -0.20 0.22 0.15 -0.04 1.64 1.76 2a1sB1 LEU 264 HB3 -0.18 0.02 -0.01 -0.04 1.64 1.43 2a1sB1 LEU 264 HG -0.38 -0.05 -0.04 -0.04 1.64 1.13 2a1sB1 LEU 264 HD13 -0.96 0.01 -0.08 -0.04 0.93 -0.14 2a1sB1 LEU 264 HD23 -0.23 0.00 -0.03 -0.04 0.89 0.59 2a1sB1 ASN 265 H -0.06 0.39 -0.07 -0.55 8.53 8.25 2a1sB1 ASN 265 HA -0.04 0.03 0.55 -0.75 4.76 4.55 2a1sB1 ASN 265 HB2 -0.03 0.07 0.20 -0.04 2.88 3.09 2a1sB1 ASN 265 HB3 0.00 0.11 0.23 -0.04 2.79 3.09 2a1sB1 ASN 265 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.95 2a1sB1 ASN 265 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 2a1sB1 ASP 266 H 0.03 0.60 -0.13 -0.55 8.40 8.36 2a1sB1 ASP 266 HA 0.11 0.00 0.41 -0.75 4.63 4.40 2a1sB1 ASP 266 HB2 0.09 0.12 0.06 -0.04 2.71 2.93 2a1sB1 ASP 266 HB3 0.10 -0.04 0.06 -0.04 2.70 2.78 2a1sB1 ALA 267 H 0.02 0.26 -0.55 -0.55 8.40 7.59 2a1sB1 ALA 267 HA 0.09 0.05 0.47 -0.75 4.34 4.20 2a1sB1 ALA 267 HB3 0.03 0.07 0.11 -0.04 1.41 1.58 2a1sB1 VAL 268 H -0.02 0.35 -0.20 -0.55 8.24 7.83 2a1sB1 VAL 268 HA 0.02 -0.02 0.51 -0.75 4.13 3.89 2a1sB1 VAL 268 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2a1sB1 VAL 268 HG13 -0.07 0.03 0.08 -0.04 0.97 0.97 2a1sB1 VAL 268 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 2a1sB1 GLY 269 H 0.06 0.24 -0.47 -0.55 8.43 7.71 2a1sB1 GLY 269 HA2 0.05 0.01 0.29 -0.51 4.01 3.84 2a1sB1 GLY 269 HA3 -0.03 0.34 0.05 -0.51 4.01 3.86 2a1sB1 PHE 270 H 0.04 0.64 0.24 -0.55 8.34 8.71 2a1sB1 PHE 270 HA -0.13 -0.02 0.26 -0.75 4.62 3.98 2a1sB1 PHE 270 HB2 -0.30 0.05 0.04 -0.04 3.15 2.90 2a1sB1 PHE 270 HB3 -0.30 0.07 -0.01 -0.04 3.06 2.79 2a1sB1 PHE 270 HD2 -0.93 0.05 -0.08 -0.04 7.28 6.27 2a1sB1 PHE 270 HE2 -1.97 0.01 -0.07 -0.04 7.38 5.31 2a1sB1 PHE 270 HZ -1.27 0.00 -0.09 -0.04 7.32 5.92 2a1sB1 SER 271 H 0.02 0.47 -0.05 -0.55 8.46 8.35 2a1sB1 SER 271 HA -0.30 -0.02 0.54 -0.75 4.49 3.96 2a1sB1 SER 271 HB2 0.04 0.05 0.12 -0.04 3.95 4.11 2a1sB1 SER 271 HB3 0.06 0.06 0.19 -0.04 3.93 4.20 2a1sB1 ARG 272 H -0.03 0.54 -0.24 -0.55 8.46 8.17 2a1sB1 ARG 272 HA -0.02 0.04 0.49 -0.75 4.34 4.09 2a1sB1 ARG 272 HB2 0.13 0.10 0.06 -0.04 1.90 2.15 2a1sB1 ARG 272 HB3 0.15 -0.06 -0.00 -0.04 1.80 1.85 2a1sB1 ARG 272 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 2a1sB1 ARG 272 HG3 0.05 0.09 -0.07 -0.04 1.67 1.70 2a1sB1 ARG 272 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.21 2a1sB1 ARG 272 HD3 0.14 0.05 -0.01 -0.04 3.22 3.36 2a1sB1 VAL 273 H -0.39 0.39 -0.24 -0.55 8.24 7.45 2a1sB1 VAL 273 HA -0.09 0.06 0.43 -0.75 4.13 3.78 2a1sB1 VAL 273 HB -1.51 0.15 0.13 -0.04 2.12 0.84 2a1sB1 VAL 273 HG13 -0.51 -0.01 -0.11 -0.04 0.97 0.30 2a1sB1 VAL 273 HG23 -0.17 -0.01 -0.01 -0.04 0.95 0.72 2a1sB1 ILE 274 H -0.75 0.32 -0.09 -0.55 8.25 7.18 2a1sB1 ILE 274 HA -0.41 0.01 0.37 -0.75 4.18 3.39 2a1sB1 ILE 274 HB -0.28 0.18 0.12 -0.04 1.89 1.87 2a1sB1 ILE 274 HG12 -1.22 0.12 0.07 -0.04 1.49 0.42 2a1sB1 ILE 274 HG13 -0.55 -0.00 -0.01 -0.04 1.21 0.60 2a1sB1 ILE 274 HG23 -0.24 -0.01 -0.09 -0.04 0.93 0.56 2a1sB1 ILE 274 HD13 -0.81 -0.03 -0.08 -0.04 0.88 -0.08 2a1sB1 HIS 275 H -0.11 0.57 -0.18 -0.55 8.41 8.15 2a1sB1 HIS 275 HA -0.14 0.05 0.44 -0.75 4.63 4.22 2a1sB1 HIS 275 HB2 -0.09 0.11 0.15 -0.04 3.26 3.39 2a1sB1 HIS 275 HB3 -0.11 0.06 0.16 -0.04 3.20 3.26 2a1sB1 HIS 275 HD2 -0.11 0.02 -0.31 -0.04 6.97 6.53 2a1sB1 HIS 275 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.65 2a1sB1 ALA 276 H -0.06 0.53 -0.18 -0.55 8.40 8.14 2a1sB1 ALA 276 HA -0.09 -0.01 0.33 -0.75 4.34 3.82 2a1sB1 ALA 276 HB3 -0.21 0.02 0.09 -0.04 1.41 1.26 2a1sB1 ILE 277 H -0.16 0.46 -0.21 -0.55 8.25 7.79 2a1sB1 ILE 277 HA -0.02 -0.00 0.45 -0.75 4.18 3.84 2a1sB1 ILE 277 HB -0.09 0.08 0.17 -0.04 1.89 2.02 2a1sB1 ILE 277 HG12 -0.51 -0.04 -0.01 -0.04 1.49 0.89 2a1sB1 ILE 277 HG13 -0.25 0.20 0.04 -0.04 1.21 1.17 2a1sB1 ILE 277 HG23 0.25 -0.01 -0.11 -0.04 0.93 1.03 2a1sB1 ILE 277 HD13 -0.14 -0.05 -0.10 -0.04 0.88 0.55 2a1sB1 ALA 278 H -0.16 0.71 0.01 -0.55 8.40 8.41 2a1sB1 ALA 278 HA -0.10 0.17 0.44 -0.75 4.34 4.10 2a1sB1 ALA 278 HB3 -0.34 0.03 0.23 -0.04 1.41 1.29 2a1sB1 ASN 279 H -0.14 0.46 -0.24 -0.55 8.53 8.07 2a1sB1 ASN 279 HA -0.08 0.13 0.65 -0.75 4.76 4.71 2a1sB1 ASN 279 HB2 -0.12 0.10 0.07 -0.04 2.88 2.89 2a1sB1 ASN 279 HB3 -0.04 -0.07 0.13 -0.04 2.79 2.77 2a1sB1 ASN 279 HD21 -0.21 -0.06 -0.01 -0.04 7.03 6.70 2a1sB1 ASN 279 HD22 -0.49 0.02 -0.01 -0.04 7.74 7.22 2a1sB1 SER 280 H 0.04 0.40 -0.33 -0.55 8.46 8.03 2a1sB1 SER 280 HA 0.05 0.05 0.62 -0.75 4.49 4.46 2a1sB1 SER 280 HB2 0.20 0.01 0.08 -0.04 3.95 4.20 2a1sB1 SER 280 HB3 0.15 0.12 0.12 -0.04 3.93 4.28 2a1sB1 GLY 281 H 0.03 0.27 -0.23 -0.55 8.43 7.95 2a1sB1 GLY 281 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 2a1sB1 GLY 281 HA3 0.01 0.06 0.53 -0.51 4.01 4.10 2a1sB1 LYS 282 H 0.09 0.08 -0.42 -0.55 8.42 7.62 2a1sB1 LYS 282 HA -0.04 0.06 0.33 -0.75 4.32 3.92 2a1sB1 LYS 282 HB2 -0.14 -0.01 -0.04 -0.04 1.87 1.64 2a1sB1 LYS 282 HB3 -0.36 -0.04 -0.12 -0.04 1.79 1.23 2a1sB1 LYS 282 HG2 -0.03 -0.04 -0.10 -0.04 1.46 1.25 2a1sB1 LYS 282 HG3 0.02 0.08 -0.13 -0.04 1.46 1.38 2a1sB1 LYS 282 HD2 0.10 -0.04 -0.01 -0.04 1.69 1.70 2a1sB1 LYS 282 HD3 -0.08 -0.01 -0.10 -0.04 1.68 1.45 2a1sB1 LYS 282 HE2 0.07 -0.02 0.08 -0.04 2.99 3.08 2a1sB1 LYS 282 HE3 0.12 0.16 0.14 -0.04 2.99 3.37 2a1sB1 LEU 283 H -0.07 0.11 0.14 -0.55 8.37 8.00 2a1sB1 LEU 283 HA -0.11 0.10 0.43 -0.75 4.35 4.02 2a1sB1 LEU 283 HB2 -0.05 0.07 0.12 -0.04 1.64 1.73 2a1sB1 LEU 283 HB3 -0.06 -0.04 0.19 -0.04 1.64 1.68 2a1sB1 LEU 283 HG -0.27 -0.06 -0.31 -0.04 1.64 0.96 2a1sB1 LEU 283 HD13 -0.02 0.02 -0.28 -0.04 0.93 0.62 2a1sB1 LEU 283 HD23 -0.23 0.02 -0.03 -0.04 0.89 0.62 2a1sB1 VAL 284 H -0.06 0.77 0.42 -0.55 8.24 8.82 2a1sB1 VAL 284 HA 0.16 0.24 1.09 -0.75 4.13 4.86 2a1sB1 VAL 284 HB -0.23 -0.03 0.21 -0.04 2.12 2.03 2a1sB1 VAL 284 HG13 -0.26 -0.04 -0.11 -0.04 0.97 0.52 2a1sB1 VAL 284 HG23 0.34 0.06 -0.03 -0.04 0.95 1.29 2a1sB1 ILE 285 H 0.05 0.64 0.46 -0.55 8.25 8.85 2a1sB1 ILE 285 HA -0.16 0.20 0.92 -0.75 4.18 4.38 2a1sB1 ILE 285 HB -0.06 -0.08 0.05 -0.04 1.89 1.76 2a1sB1 ILE 285 HG12 -0.14 0.13 -0.20 -0.04 1.49 1.23 2a1sB1 ILE 285 HG13 -0.64 -0.02 -0.15 -0.04 1.21 0.36 2a1sB1 ILE 285 HG23 -0.28 -0.01 -0.04 -0.04 0.93 0.57 2a1sB1 ILE 285 HD13 -0.76 0.01 -0.22 -0.04 0.88 -0.13 2a1sB1 GLY 286 H -0.08 0.51 0.50 -0.55 8.43 8.82 2a1sB1 GLY 286 HA2 -0.01 0.30 0.71 -0.51 4.01 4.50 2a1sB1 GLY 286 HA3 -0.03 -0.03 0.42 -0.51 4.01 3.86 2a1sB1 HIS 287 H 0.05 0.35 0.17 -0.55 8.41 8.43 2a1sB1 HIS 287 HA -0.09 -0.12 1.03 -0.75 4.63 4.69 2a1sB1 HIS 287 HB2 -0.10 0.10 -0.02 -0.04 3.26 3.20 2a1sB1 HIS 287 HB3 -0.10 0.04 0.18 -0.04 3.20 3.28 2a1sB1 HIS 287 HD2 -0.14 -0.02 -0.06 -0.04 6.97 6.70 2a1sB1 HIS 287 HE1 -0.17 0.30 -0.04 -0.04 7.75 7.79 2a1sB1 ASN 288 H -0.33 -0.01 0.17 -0.55 8.53 7.81 2a1sB1 ASN 288 HA -0.08 -0.07 0.39 -0.75 4.76 4.25 2a1sB1 ASN 288 HB2 -0.35 0.01 -0.09 -0.04 2.88 2.41 2a1sB1 ASN 288 HB3 -0.07 0.16 0.32 -0.04 2.79 3.16 2a1sB1 ASN 288 HD21 -0.02 0.06 0.01 -0.04 7.03 7.04 2a1sB1 ASN 288 HD22 -0.09 0.03 0.04 -0.04 7.74 7.68 2a1sB1 MET 289 H 0.02 0.06 -0.06 -0.55 8.47 7.94 2a1sB1 MET 289 HA 0.08 0.23 0.20 -0.75 4.52 4.28 2a1sB1 MET 289 HB2 0.04 0.08 0.04 -0.04 2.15 2.27 2a1sB1 MET 289 HB3 0.01 -0.09 -0.10 -0.04 2.03 1.81 2a1sB1 MET 289 HG2 0.04 -0.17 -0.08 -0.04 2.63 2.38 2a1sB1 MET 289 HG3 0.05 0.07 -0.23 -0.04 2.56 2.41 2a1sB1 MET 289 HE3 -0.13 0.05 -0.23 -0.04 2.10 1.74 2a1sB1 LEU 290 H 0.10 0.04 -0.27 -0.55 8.37 7.70 2a1sB1 LEU 290 HA 0.15 0.13 0.25 -0.75 4.35 4.12 2a1sB1 LEU 290 HB2 0.11 -0.16 0.06 -0.04 1.64 1.61 2a1sB1 LEU 290 HB3 0.09 0.06 0.02 -0.04 1.64 1.77 2a1sB1 LEU 290 HG 0.12 -0.14 -0.01 -0.04 1.64 1.57 2a1sB1 LEU 290 HD13 0.06 0.03 -0.13 -0.04 0.93 0.84 2a1sB1 LEU 290 HD23 0.18 0.03 -0.07 -0.04 0.89 1.00 2a1sB1 LEU 291 H 0.12 0.14 -0.11 -0.55 8.37 7.97 2a1sB1 LEU 291 HA -0.02 0.09 0.34 -0.75 4.35 4.01 2a1sB1 LEU 291 HB2 0.18 -0.02 0.08 -0.04 1.64 1.84 2a1sB1 LEU 291 HB3 0.18 0.08 -0.15 -0.04 1.64 1.71 2a1sB1 LEU 291 HG -0.09 0.09 -0.00 -0.04 1.64 1.60 2a1sB1 LEU 291 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2a1sB1 LEU 291 HD23 0.13 0.02 0.00 -0.04 0.89 1.01 2a1sB1 ASP 292 H 0.25 0.06 -0.32 -0.55 8.40 7.84 2a1sB1 ASP 292 HA 0.42 0.04 0.42 -0.75 4.63 4.75 2a1sB1 ASP 292 HB2 0.18 0.14 0.13 -0.04 2.71 3.12 2a1sB1 ASP 292 HB3 0.21 0.01 -0.02 -0.04 2.70 2.86 2a1sB1 VAL 293 H 0.22 0.61 -0.08 -0.55 8.24 8.44 2a1sB1 VAL 293 HA 0.44 0.05 0.32 -0.75 4.13 4.18 2a1sB1 VAL 293 HB 0.27 0.08 0.12 -0.04 2.12 2.55 2a1sB1 VAL 293 HG13 0.35 0.01 -0.13 -0.04 0.97 1.16 2a1sB1 VAL 293 HG23 0.15 0.04 -0.07 -0.04 0.95 1.04 2a1sB1 MET 294 H 0.20 0.63 -0.02 -0.55 8.47 8.74 2a1sB1 MET 294 HA 0.34 0.01 0.42 -0.75 4.52 4.54 2a1sB1 MET 294 HB2 -0.11 0.03 0.12 -0.04 2.15 2.14 2a1sB1 MET 294 HB3 -0.23 0.03 -0.06 -0.04 2.03 1.72 2a1sB1 MET 294 HG2 -0.54 -0.00 -0.00 -0.04 2.63 2.05 2a1sB1 MET 294 HG3 0.01 0.03 -0.03 -0.04 2.56 2.53 2a1sB1 MET 294 HE3 -0.04 -0.03 -0.20 -0.04 2.10 1.79 2a1sB1 HIS 295 H 0.07 0.57 -0.18 -0.55 8.41 8.32 2a1sB1 HIS 295 HA -0.01 0.06 0.43 -0.75 4.63 4.36 2a1sB1 HIS 295 HB2 -0.04 0.11 0.14 -0.04 3.26 3.44 2a1sB1 HIS 295 HB3 -0.04 -0.08 -0.01 -0.04 3.20 3.02 2a1sB1 HIS 295 HD2 -0.94 -0.04 -0.15 -0.04 6.97 5.79 2a1sB1 HIS 295 HE1 -0.08 0.15 -0.01 -0.04 7.75 7.77 2a1sB1 THR 296 H 0.29 0.45 -0.23 -0.55 8.28 8.24 2a1sB1 THR 296 HA 0.28 0.02 0.43 -0.75 4.39 4.36 2a1sB1 THR 296 HB 0.39 0.08 0.15 -0.04 4.32 4.90 2a1sB1 THR 296 HG23 0.36 -0.00 -0.13 -0.04 1.22 1.40 2a1sB1 VAL 297 H 0.21 0.58 0.01 -0.55 8.24 8.49 2a1sB1 VAL 297 HA 0.13 0.02 0.32 -0.75 4.13 3.84 2a1sB1 VAL 297 HB 0.17 -0.05 0.02 -0.04 2.12 2.21 2a1sB1 VAL 297 HG13 0.05 0.09 -0.03 -0.04 0.97 1.03 2a1sB1 VAL 297 HG23 0.35 0.04 -0.10 -0.04 0.95 1.20 2a1sB1 HIS 298 H 0.19 0.55 -0.22 -0.55 8.41 8.38 2a1sB1 HIS 298 HA 0.04 0.13 0.29 -0.75 4.63 4.33 2a1sB1 HIS 298 HB2 -0.02 0.03 0.17 -0.04 3.26 3.40 2a1sB1 HIS 298 HB3 -0.05 0.04 0.17 -0.04 3.20 3.32 2a1sB1 HIS 298 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.95 2a1sB1 HIS 298 HE1 -0.01 -0.01 0.07 -0.04 7.75 7.76 2a1sB1 GLN 299 H -0.25 0.43 -0.31 -0.55 8.47 7.80 2a1sB1 GLN 299 HA -0.29 0.04 0.21 -0.75 4.36 3.57 2a1sB1 GLN 299 HB2 -1.35 0.12 0.15 -0.04 2.15 1.02 2a1sB1 GLN 299 HB3 -1.19 -0.05 -0.07 -0.04 2.02 0.67 2a1sB1 GLN 299 HG2 -0.08 -0.02 -0.02 -0.04 2.40 2.24 2a1sB1 GLN 299 HG3 -0.06 -0.00 0.05 -0.04 2.39 2.34 2a1sB1 GLN 299 HE21 -0.01 0.40 0.13 -0.04 6.97 7.44 2a1sB1 GLN 299 HE22 -0.58 -0.03 -0.04 -0.04 7.69 7.00 2a1sB1 PHE 300 H -0.39 0.65 -0.00 -0.55 8.34 8.04 2a1sB1 PHE 300 HA 0.01 0.17 0.62 -0.75 4.62 4.66 2a1sB1 PHE 300 HB2 -0.08 0.04 -0.01 -0.04 3.15 3.07 2a1sB1 PHE 300 HB3 -0.10 -0.08 0.12 -0.04 3.06 2.95 2a1sB1 PHE 300 HD2 -0.14 0.02 -0.13 -0.04 7.28 6.99 2a1sB1 PHE 300 HE2 -0.51 -0.03 -0.13 -0.04 7.38 6.67 2a1sB1 PHE 300 HZ -0.08 0.01 -0.12 -0.04 7.32 7.09 2a1sB1 TYR 301 H 0.08 0.42 -0.24 -0.55 8.29 8.00 2a1sB1 TYR 301 HA 0.01 0.10 0.96 -0.75 4.56 4.87 2a1sB1 TYR 301 HB2 -0.05 0.02 -0.09 -0.04 3.06 2.90 2a1sB1 TYR 301 HB3 -0.02 -0.00 0.21 -0.04 2.98 3.13 2a1sB1 TYR 301 HD2 -0.03 0.00 0.03 -0.04 7.15 7.11 2a1sB1 TYR 301 HE2 -0.04 -0.04 -0.02 -0.04 6.85 6.72 2a1sB1 CYS 302 H 0.10 0.30 0.14 -0.55 8.50 8.49 2a1sB1 CYS 302 HA -0.15 0.04 0.73 -0.75 4.58 4.44 2a1sB1 CYS 302 HB2 -0.08 -0.05 -0.02 -0.04 2.97 2.78 2a1sB1 CYS 302 HB3 -0.09 0.09 -0.01 -0.04 2.97 2.91 2a1sB1 PRO 303 HA -0.04 0.08 0.50 -0.51 4.44 4.47 2a1sB1 PRO 303 HB2 0.09 0.07 -0.00 -0.04 2.28 2.39 2a1sB1 PRO 303 HB3 -0.05 0.04 0.13 -0.04 2.02 2.09 2a1sB1 PRO 303 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 2a1sB1 PRO 303 HG3 -0.03 0.01 0.08 -0.04 2.03 2.04 2a1sB1 PRO 303 HD2 -0.07 -0.01 0.23 -0.04 3.68 3.78 2a1sB1 PRO 303 HD3 -0.09 0.11 0.15 -0.04 3.65 3.78 2a1sB1 LEU 304 H 0.62 0.05 0.19 -0.55 8.37 8.68 2a1sB1 LEU 304 HA 0.26 0.06 0.21 -0.75 4.35 4.12 2a1sB1 LEU 304 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.65 2a1sB1 LEU 304 HB3 0.11 0.07 -0.01 -0.04 1.64 1.76 2a1sB1 LEU 304 HG -0.02 0.01 0.12 -0.04 1.64 1.72 2a1sB1 LEU 304 HD13 -0.28 -0.02 -0.00 -0.04 0.93 0.58 2a1sB1 LEU 304 HD23 0.28 0.02 0.04 -0.04 0.89 1.20 2a1sB1 PRO 305 HA 0.10 0.14 0.52 -0.51 4.44 4.68 2a1sB1 PRO 305 HB2 0.10 -0.19 0.01 -0.04 2.28 2.16 2a1sB1 PRO 305 HB3 0.10 0.10 0.02 -0.04 2.02 2.20 2a1sB1 PRO 305 HG2 0.19 0.06 -0.10 -0.04 2.03 2.14 2a1sB1 PRO 305 HG3 0.17 0.08 -0.44 -0.04 2.03 1.79 2a1sB1 PRO 305 HD2 0.40 0.04 0.12 -0.04 3.68 4.20 2a1sB1 PRO 305 HD3 0.28 0.21 0.08 -0.04 3.65 4.18 2a1sB1 ALA 306 H 0.07 0.11 0.14 -0.55 8.40 8.17 2a1sB1 ALA 306 HA 0.06 0.13 0.31 -0.75 4.34 4.10 2a1sB1 ALA 306 HB3 0.04 -0.01 0.10 -0.04 1.41 1.51 2a1sB1 ASP 307 H 0.10 0.03 -0.20 -0.55 8.40 7.78 2a1sB1 ASP 307 HA 0.19 0.32 0.92 -0.75 4.63 5.31 2a1sB1 ASP 307 HB2 0.04 -0.11 0.09 -0.04 2.71 2.69 2a1sB1 ASP 307 HB3 0.05 0.12 -0.11 -0.04 2.70 2.72 2a1sB1 LEU 308 H -0.00 0.17 0.15 -0.55 8.37 8.14 2a1sB1 LEU 308 HA -0.79 0.15 0.33 -0.75 4.35 3.29 2a1sB1 LEU 308 HB2 -0.07 0.08 0.12 -0.04 1.64 1.73 2a1sB1 LEU 308 HB3 -0.04 -0.06 0.14 -0.04 1.64 1.64 2a1sB1 LEU 308 HG -0.05 0.03 -0.32 -0.04 1.64 1.25 2a1sB1 LEU 308 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 2a1sB1 LEU 308 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 2a1sB1 SER 309 H -0.04 0.09 -0.07 -0.55 8.46 7.90 2a1sB1 SER 309 HA -0.03 0.09 0.35 -0.75 4.49 4.15 2a1sB1 SER 309 HB2 -0.01 0.03 0.09 -0.04 3.95 4.01 2a1sB1 SER 309 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 2a1sB1 GLU 310 H -0.01 0.04 -0.31 -0.55 8.60 7.77 2a1sB1 GLU 310 HA 0.00 0.10 0.48 -0.75 4.29 4.12 2a1sB1 GLU 310 HB2 0.04 -0.00 0.05 -0.04 2.09 2.14 2a1sB1 GLU 310 HB3 0.05 0.07 0.03 -0.04 1.99 2.09 2a1sB1 GLU 310 HG2 0.02 0.06 0.01 -0.04 2.34 2.38 2a1sB1 GLU 310 HG3 0.02 -0.09 -0.00 -0.04 2.34 2.23 2a1sB1 PHE 311 H -0.00 0.34 -0.20 -0.55 8.34 7.92 2a1sB1 PHE 311 HA -0.02 0.07 0.48 -0.75 4.62 4.39 2a1sB1 PHE 311 HB2 -0.33 0.07 0.04 -0.04 3.15 2.90 2a1sB1 PHE 311 HB3 -0.55 0.05 0.16 -0.04 3.06 2.67 2a1sB1 PHE 311 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.15 2a1sB1 PHE 311 HE2 0.08 0.00 -0.06 -0.04 7.38 7.36 2a1sB1 PHE 311 HZ 0.10 -0.04 -0.17 -0.04 7.32 7.17 2a1sB1 LYS 312 H -0.08 0.49 -0.05 -0.55 8.42 8.23 2a1sB1 LYS 312 HA -0.31 0.03 0.42 -0.75 4.32 3.71 2a1sB1 LYS 312 HB2 -0.06 0.07 0.09 -0.04 1.87 1.93 2a1sB1 LYS 312 HB3 -0.07 0.04 -0.00 -0.04 1.79 1.71 2a1sB1 LYS 312 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.38 2a1sB1 LYS 312 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 2a1sB1 LYS 312 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 2a1sB1 LYS 312 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.67 2a1sB1 LYS 312 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2a1sB1 LYS 312 HE3 -0.00 -0.08 -0.11 -0.04 2.99 2.76 2a1sB1 GLU 313 H -0.08 0.35 -0.21 -0.55 8.60 8.11 2a1sB1 GLU 313 HA -0.06 0.04 0.44 -0.75 4.29 3.96 2a1sB1 GLU 313 HB2 -0.03 0.04 0.16 -0.04 2.09 2.21 2a1sB1 GLU 313 HB3 -0.01 0.14 0.14 -0.04 1.99 2.22 2a1sB1 GLU 313 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.22 2a1sB1 GLU 313 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2a1sB1 MET 314 H -0.07 0.41 -0.13 -0.55 8.47 8.13 2a1sB1 MET 314 HA 0.05 0.03 0.38 -0.75 4.52 4.23 2a1sB1 MET 314 HB2 -0.07 0.07 0.06 -0.04 2.15 2.16 2a1sB1 MET 314 HB3 0.29 -0.04 0.03 -0.04 2.03 2.27 2a1sB1 MET 314 HG2 0.10 -0.06 0.07 -0.04 2.63 2.70 2a1sB1 MET 314 HG3 0.07 0.08 0.14 -0.04 2.56 2.80 2a1sB1 MET 314 HE3 0.27 0.02 -0.11 -0.04 2.10 2.24 2a1sB1 THR 315 H -0.38 0.49 -0.18 -0.55 8.28 7.66 2a1sB1 THR 315 HA -0.23 -0.02 0.33 -0.75 4.39 3.72 2a1sB1 THR 315 HB -0.37 0.07 0.17 -0.04 4.32 4.15 2a1sB1 THR 315 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.96 2a1sB1 THR 316 H -0.15 0.58 -0.20 -0.55 8.28 7.97 2a1sB1 THR 316 HA -0.07 0.06 0.32 -0.75 4.39 3.94 2a1sB1 THR 316 HB -0.09 0.22 0.21 -0.04 4.32 4.62 2a1sB1 THR 316 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.96 2a1sB1 CYS 317 H -0.17 0.33 -0.27 -0.55 8.50 7.84 2a1sB1 CYS 317 HA -0.15 0.07 0.35 -0.75 4.58 4.10 2a1sB1 CYS 317 HB2 -0.35 0.06 0.05 -0.04 2.97 2.69 2a1sB1 CYS 317 HB3 -0.20 -0.04 0.06 -0.04 2.97 2.74 2a1sB1 VAL 318 H -0.33 0.24 -0.34 -0.55 8.24 7.26 2a1sB1 VAL 318 HA -0.50 0.10 0.70 -0.75 4.13 3.67 2a1sB1 VAL 318 HB -0.44 0.00 0.03 -0.04 2.12 1.68 2a1sB1 VAL 318 HG13 -0.96 -0.03 -0.15 -0.04 0.97 -0.21 2a1sB1 VAL 318 HG23 -0.71 0.03 -0.06 -0.04 0.95 0.17 2a1sB1 PHE 319 H -0.09 0.56 -0.20 -0.55 8.34 8.06 2a1sB1 PHE 319 HA -0.04 0.20 0.73 -0.75 4.62 4.76 2a1sB1 PHE 319 HB2 -0.04 -0.03 0.05 -0.04 3.15 3.09 2a1sB1 PHE 319 HB3 -0.00 -0.08 -0.00 -0.04 3.06 2.94 2a1sB1 PHE 319 HD2 0.05 0.04 -0.02 -0.04 7.28 7.30 2a1sB1 PHE 319 HE2 0.13 -0.06 -0.08 -0.04 7.38 7.34 2a1sB1 PHE 319 HZ 0.26 -0.08 -0.10 -0.04 7.32 7.37 2a1sB1 PRO 320 HA -0.04 0.01 0.56 -0.51 4.44 4.46 2a1sB1 PRO 320 HB2 -0.06 -0.05 0.00 -0.04 2.28 2.13 2a1sB1 PRO 320 HB3 -0.06 0.03 0.15 -0.04 2.02 2.10 2a1sB1 PRO 320 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.97 2a1sB1 PRO 320 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 2a1sB1 PRO 320 HD2 0.05 0.16 0.05 -0.04 3.68 3.90 2a1sB1 PRO 320 HD3 -0.06 0.18 -0.20 -0.04 3.65 3.53 2a1sB1 ARG 321 H -0.00 0.19 -0.41 -0.55 8.46 7.69 2a1sB1 ARG 321 HA -0.25 0.10 0.89 -0.75 4.34 4.32 2a1sB1 ARG 321 HB2 -0.14 0.11 -0.22 -0.04 1.90 1.61 2a1sB1 ARG 321 HB3 -0.20 -0.15 -0.02 -0.04 1.80 1.39 2a1sB1 ARG 321 HG2 -0.99 -0.05 0.03 -0.04 1.67 0.62 2a1sB1 ARG 321 HG3 -0.40 0.07 -0.08 -0.04 1.67 1.21 2a1sB1 ARG 321 HD2 -0.19 0.20 -0.03 -0.04 3.22 3.16 2a1sB1 ARG 321 HD3 -0.25 -0.12 -0.02 -0.04 3.22 2.79 2a1sB1 LEU 322 H -0.07 0.11 0.19 -0.55 8.37 8.05 2a1sB1 LEU 322 HA -0.08 0.42 1.12 -0.75 4.35 5.05 2a1sB1 LEU 322 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 2a1sB1 LEU 322 HB3 0.00 -0.09 -0.25 -0.04 1.64 1.26 2a1sB1 LEU 322 HG -0.10 -0.10 -0.08 -0.04 1.64 1.31 2a1sB1 LEU 322 HD13 -0.14 0.10 -0.20 -0.04 0.93 0.65 2a1sB1 LEU 322 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.79 2a1sB1 LEU 323 H -0.07 0.50 0.34 -0.55 8.37 8.59 2a1sB1 LEU 323 HA 0.08 0.29 0.68 -0.75 4.35 4.64 2a1sB1 LEU 323 HB2 0.11 0.11 -0.14 -0.04 1.64 1.67 2a1sB1 LEU 323 HB3 -0.19 -0.07 0.01 -0.04 1.64 1.35 2a1sB1 LEU 323 HG 0.06 0.12 0.05 -0.04 1.64 1.84 2a1sB1 LEU 323 HD13 0.07 0.02 -0.11 -0.04 0.93 0.87 2a1sB1 LEU 323 HD23 -0.14 -0.06 -0.36 -0.04 0.89 0.29 2a1sB1 ASP 324 H 0.04 0.47 0.23 -0.55 8.40 8.60 2a1sB1 ASP 324 HA -0.04 0.18 1.02 -0.75 4.63 5.04 2a1sB1 ASP 324 HB2 0.04 0.11 0.14 -0.04 2.71 2.96 2a1sB1 ASP 324 HB3 0.06 0.14 0.32 -0.04 2.70 3.19 2a1sB1 THR 325 H -0.06 0.81 0.50 -0.55 8.28 8.97 2a1sB1 THR 325 HA -0.08 0.16 0.34 -0.75 4.39 4.06 2a1sB1 THR 325 HB 0.03 0.05 -0.02 -0.04 4.32 4.34 2a1sB1 THR 325 HG23 -0.06 0.08 -0.00 -0.04 1.22 1.19 2a1sB1 LYS 326 H -0.36 -0.16 0.01 -0.55 8.42 7.35 2a1sB1 LYS 326 HA -0.26 0.28 0.69 -0.75 4.32 4.28 2a1sB1 LYS 326 HB2 -1.47 -0.00 0.13 -0.04 1.87 0.49 2a1sB1 LYS 326 HB3 -0.70 -0.24 0.15 -0.04 1.79 0.96 2a1sB1 LYS 326 HG2 -1.13 0.08 -0.14 -0.04 1.46 0.22 2a1sB1 LYS 326 HG3 -0.53 0.15 0.01 -0.04 1.46 1.06 2a1sB1 LYS 326 HD2 -0.71 -0.03 -0.03 -0.04 1.69 0.88 2a1sB1 LYS 326 HD3 -1.70 -0.09 -0.02 -0.04 1.68 -0.17 2a1sB1 LYS 326 HE2 -0.60 0.01 -0.05 -0.04 2.99 2.31 2a1sB1 LYS 326 HE3 -0.85 0.07 -0.07 -0.04 2.99 2.10 2a1sB1 LEU 327 H 0.04 -0.13 -0.09 -0.55 8.37 7.64 2a1sB1 LEU 327 HA 0.38 0.11 0.49 -0.75 4.35 4.57 2a1sB1 LEU 327 HB2 0.23 -0.21 -0.03 -0.04 1.64 1.59 2a1sB1 LEU 327 HB3 0.13 0.12 0.14 -0.04 1.64 1.98 2a1sB1 LEU 327 HG 0.18 0.11 -0.32 -0.04 1.64 1.57 2a1sB1 LEU 327 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.94 2a1sB1 LEU 327 HD23 0.09 0.08 -0.33 -0.04 0.89 0.69 2a1sB1 MET 328 H 0.00 0.34 -0.07 -0.55 8.47 8.20 2a1sB1 MET 328 HA 0.09 0.10 0.32 -0.75 4.52 4.28 2a1sB1 MET 328 HB2 -0.13 0.01 0.06 -0.04 2.15 2.06 2a1sB1 MET 328 HB3 -0.18 -0.03 0.11 -0.04 2.03 1.89 2a1sB1 MET 328 HG2 -0.54 0.04 -0.22 -0.04 2.63 1.86 2a1sB1 MET 328 HG3 -0.91 0.05 -0.02 -0.04 2.56 1.63 2a1sB1 MET 328 HE3 -0.47 0.02 -0.13 -0.04 2.10 1.48 2a1sB1 ALA 329 H -0.08 0.36 -0.27 -0.55 8.40 7.87 2a1sB1 ALA 329 HA -0.11 0.05 0.36 -0.75 4.34 3.89 2a1sB1 ALA 329 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.36 2a1sB1 SER 330 H 0.11 0.23 -0.51 -0.55 8.46 7.74 2a1sB1 SER 330 HA 0.12 0.07 0.52 -0.75 4.49 4.44 2a1sB1 SER 330 HB2 0.20 0.09 0.10 -0.04 3.95 4.30 2a1sB1 SER 330 HB3 0.15 -0.09 0.06 -0.04 3.93 4.02 2a1sB1 THR 331 H 0.21 0.35 -0.25 -0.55 8.28 8.04 2a1sB1 THR 331 HA 0.13 0.03 0.69 -0.75 4.39 4.48 2a1sB1 THR 331 HB 0.47 0.12 0.09 -0.04 4.32 4.96 2a1sB1 THR 331 HG23 0.16 0.07 0.10 -0.04 1.22 1.51 2a1sB1 GLN 332 H 0.08 0.12 0.17 -0.55 8.47 8.29 2a1sB1 GLN 332 HA 0.02 -0.15 0.69 -0.75 4.36 4.17 2a1sB1 GLN 332 HB2 -0.01 0.03 0.11 -0.04 2.15 2.25 2a1sB1 GLN 332 HB3 -0.04 0.05 0.05 -0.04 2.02 2.04 2a1sB1 GLN 332 HG2 0.02 0.00 0.05 -0.04 2.40 2.43 2a1sB1 GLN 332 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2a1sB1 GLN 332 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2a1sB1 GLN 332 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 2a1sB1 PRO 333 HA -0.08 -0.04 0.34 -0.51 4.44 4.16 2a1sB1 PRO 333 HB2 -0.03 0.05 0.13 -0.04 2.28 2.38 2a1sB1 PRO 333 HB3 -0.21 0.01 0.08 -0.04 2.02 1.86 2a1sB1 PRO 333 HG2 -0.45 0.07 -0.08 -0.04 2.03 1.54 2a1sB1 PRO 333 HG3 -0.26 0.05 0.04 -0.04 2.03 1.81 2a1sB1 PRO 333 HD2 -0.72 0.13 0.06 -0.04 3.68 3.11 2a1sB1 PRO 333 HD3 -0.12 0.13 0.35 -0.04 3.65 3.97 2a1sB1 PHE 334 H -0.03 0.44 0.11 -0.55 8.34 8.32 2a1sB1 PHE 334 HA 0.08 0.11 0.72 -0.75 4.62 4.78 2a1sB1 PHE 334 HB2 0.01 0.31 0.09 -0.04 3.15 3.52 2a1sB1 PHE 334 HB3 0.00 -0.09 0.12 -0.04 3.06 3.05 2a1sB1 PHE 334 HD2 0.03 0.16 -0.09 -0.04 7.28 7.34 2a1sB1 PHE 334 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.25 2a1sB1 PHE 334 HZ 0.04 0.12 -0.07 -0.04 7.32 7.37 2a1sB1 LYS 335 H 0.13 0.15 -0.09 -0.55 8.42 8.05 2a1sB1 LYS 335 HA 0.11 0.21 0.42 -0.75 4.32 4.30 2a1sB1 LYS 335 HB2 0.10 0.16 -0.48 -0.04 1.87 1.61 2a1sB1 LYS 335 HB3 0.06 -0.18 -0.13 -0.04 1.79 1.50 2a1sB1 LYS 335 HG2 0.05 -0.06 -0.13 -0.04 1.46 1.27 2a1sB1 LYS 335 HG3 0.07 0.05 0.06 -0.04 1.46 1.59 2a1sB1 LYS 335 HD2 0.05 0.04 0.02 -0.04 1.69 1.76 2a1sB1 LYS 335 HD3 0.03 -0.09 -0.06 -0.04 1.68 1.52 2a1sB1 LYS 335 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 2a1sB1 LYS 335 HE3 0.04 0.05 0.04 -0.04 2.99 3.08 2a1sB1 ASP 336 H 0.06 0.05 -0.40 -0.55 8.40 7.57 2a1sB1 ASP 336 HA 0.04 0.12 0.43 -0.75 4.63 4.47 2a1sB1 ASP 336 HB2 0.03 0.06 -0.03 -0.04 2.71 2.73 2a1sB1 ASP 336 HB3 0.03 0.01 0.05 -0.04 2.70 2.74 2a1sB1 ILE 337 H 0.10 0.23 -0.41 -0.55 8.25 7.61 2a1sB1 ILE 337 HA 0.04 0.18 0.99 -0.75 4.18 4.65 2a1sB1 ILE 337 HB 0.16 0.05 0.03 -0.04 1.89 2.09 2a1sB1 ILE 337 HG12 -0.00 -0.02 -0.07 -0.04 1.49 1.35 2a1sB1 ILE 337 HG13 0.05 -0.14 -0.26 -0.04 1.21 0.82 2a1sB1 ILE 337 HG23 -0.02 -0.01 -0.00 -0.04 0.93 0.85 2a1sB1 ILE 337 HD13 -0.10 0.00 0.01 -0.04 0.88 0.75 2a1sB1 ILE 338 H 0.12 0.52 0.10 -0.55 8.25 8.44 2a1sB1 ILE 338 HA 0.07 0.02 0.69 -0.75 4.18 4.20 2a1sB1 ILE 338 HB 0.07 0.25 0.14 -0.04 1.89 2.31 2a1sB1 ILE 338 HG12 0.06 0.01 -0.06 -0.04 1.49 1.46 2a1sB1 ILE 338 HG13 0.21 -0.02 0.01 -0.04 1.21 1.36 2a1sB1 ILE 338 HG23 -0.02 -0.06 -0.19 -0.04 0.93 0.61 2a1sB1 ILE 338 HD13 -0.21 -0.00 -0.00 -0.04 0.88 0.63 2a1sB1 ASN 339 H 0.03 0.14 0.16 -0.55 8.53 8.32 2a1sB1 ASN 339 HA 0.03 0.24 0.72 -0.75 4.76 4.98 2a1sB1 ASN 339 HB2 0.02 -0.02 0.05 -0.04 2.88 2.89 2a1sB1 ASN 339 HB3 0.02 -0.06 0.05 -0.04 2.79 2.75 2a1sB1 ASN 339 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2a1sB1 ASN 339 HD22 0.02 -0.06 0.01 -0.04 7.74 7.66 2a1sB1 ASN 340 H 0.00 0.22 -0.07 -0.55 8.53 8.14 2a1sB1 ASN 340 HA -0.00 0.11 0.81 -0.75 4.76 4.92 2a1sB1 ASN 340 HB2 -0.00 0.07 -0.16 -0.04 2.88 2.74 2a1sB1 ASN 340 HB3 -0.01 0.05 0.03 -0.04 2.79 2.82 2a1sB1 ASN 340 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 2a1sB1 ASN 340 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.73 2a1sB1 THR 341 H -0.02 0.15 0.04 -0.55 8.28 7.90 2a1sB1 THR 341 HA -0.03 0.27 0.62 -0.75 4.39 4.49 2a1sB1 THR 341 HB -0.09 -0.04 0.12 -0.04 4.32 4.27 2a1sB1 THR 341 HG23 0.01 0.05 -0.20 -0.04 1.22 1.05 2a1sB1 SER 342 H -0.03 0.03 -0.17 -0.55 8.46 7.74 2a1sB1 SER 342 HA 0.00 0.03 0.51 -0.75 4.49 4.27 2a1sB1 SER 342 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 2a1sB1 SER 342 HB3 -0.04 -0.09 -0.09 -0.04 3.93 3.66 2a1sB1 LEU 343 H -0.14 0.10 0.14 -0.55 8.37 7.93 2a1sB1 LEU 343 HA -0.56 0.17 0.15 -0.75 4.35 3.36 2a1sB1 LEU 343 HB2 -0.75 0.01 0.12 -0.04 1.64 0.98 2a1sB1 LEU 343 HB3 -0.26 -0.07 0.15 -0.04 1.64 1.42 2a1sB1 LEU 343 HG -0.24 0.03 -0.30 -0.04 1.64 1.09 2a1sB1 LEU 343 HD13 -0.46 -0.01 -0.14 -0.04 0.93 0.28 2a1sB1 LEU 343 HD23 -0.23 0.02 0.00 -0.04 0.89 0.64 2a1sB1 ALA 344 H -0.10 0.09 -0.00 -0.55 8.40 7.85 2a1sB1 ALA 344 HA -0.05 0.12 0.42 -0.75 4.34 4.08 2a1sB1 ALA 344 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 2a1sB1 GLU 345 H -0.05 0.01 -0.35 -0.55 8.60 7.67 2a1sB1 GLU 345 HA -0.03 0.07 0.33 -0.75 4.29 3.91 2a1sB1 GLU 345 HB2 -0.04 -0.01 -0.06 -0.04 2.09 1.94 2a1sB1 GLU 345 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.96 2a1sB1 GLU 345 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 2a1sB1 GLU 345 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 2a1sB1 LEU 346 H -0.11 0.30 -0.43 -0.55 8.37 7.58 2a1sB1 LEU 346 HA -0.10 0.12 0.49 -0.75 4.35 4.11 2a1sB1 LEU 346 HB2 -0.09 0.03 -0.16 -0.04 1.64 1.38 2a1sB1 LEU 346 HB3 -0.18 0.05 0.03 -0.04 1.64 1.49 2a1sB1 LEU 346 HG -0.21 -0.01 -0.22 -0.04 1.64 1.16 2a1sB1 LEU 346 HD13 -0.15 0.00 0.02 -0.04 0.93 0.76 2a1sB1 LEU 346 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 2a1sB1 GLU 347 H -0.14 0.40 -0.05 -0.55 8.60 8.27 2a1sB1 GLU 347 HA -0.18 0.09 0.25 -0.75 4.29 3.69 2a1sB1 GLU 347 HB2 -0.16 0.02 0.01 -0.04 2.09 1.92 2a1sB1 GLU 347 HB3 -0.18 -0.01 0.05 -0.04 1.99 1.81 2a1sB1 GLU 347 HG2 -0.13 -0.09 -0.01 -0.04 2.34 2.07 2a1sB1 GLU 347 HG3 -0.08 0.08 0.08 -0.04 2.34 2.38 2a1sB1 LYS 348 H -0.06 0.35 -0.18 -0.55 8.42 7.97 2a1sB1 LYS 348 HA -0.02 0.05 0.42 -0.75 4.32 4.01 2a1sB1 LYS 348 HB2 -0.02 0.04 0.08 -0.04 1.87 1.92 2a1sB1 LYS 348 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2a1sB1 LYS 348 HG2 0.00 -0.01 0.01 -0.04 1.46 1.41 2a1sB1 LYS 348 HG3 -0.01 0.18 0.07 -0.04 1.46 1.66 2a1sB1 LYS 348 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2a1sB1 LYS 348 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.54 2a1sB1 LYS 348 HE2 0.00 -0.12 -0.18 -0.04 2.99 2.65 2a1sB1 LYS 348 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 2a1sB1 ARG 349 H -0.05 0.37 -0.23 -0.55 8.46 8.01 2a1sB1 ARG 349 HA 0.02 -0.04 0.44 -0.75 4.34 4.01 2a1sB1 ARG 349 HB2 -0.02 -0.03 0.20 -0.04 1.90 2.01 2a1sB1 ARG 349 HB3 -0.08 0.20 0.22 -0.04 1.80 2.09 2a1sB1 ARG 349 HG2 0.01 -0.13 0.05 -0.04 1.67 1.56 2a1sB1 ARG 349 HG3 0.01 0.06 -0.21 -0.04 1.67 1.49 2a1sB1 ARG 349 HD2 0.07 -0.04 0.13 -0.04 3.22 3.34 2a1sB1 ARG 349 HD3 0.05 -0.08 0.07 -0.04 3.22 3.22 2a1sB1 LEU 350 H -0.14 0.32 -0.47 -0.55 8.37 7.53 2a1sB1 LEU 350 HA -0.36 0.08 0.30 -0.75 4.35 3.62 2a1sB1 LEU 350 HB2 -0.24 0.02 0.05 -0.04 1.64 1.43 2a1sB1 LEU 350 HB3 -0.36 -0.05 0.07 -0.04 1.64 1.25 2a1sB1 LEU 350 HG -0.40 0.18 -0.01 -0.04 1.64 1.37 2a1sB1 LEU 350 HD13 -0.39 -0.02 -0.02 -0.04 0.93 0.46 2a1sB1 LEU 350 HD23 -1.33 -0.00 -0.10 -0.04 0.89 -0.58 2a1sB1 LYS 351 H -0.01 0.36 -0.49 -0.55 8.42 7.73 2a1sB1 LYS 351 HA 0.03 0.08 0.74 -0.75 4.32 4.42 2a1sB1 LYS 351 HB2 0.02 0.06 0.07 -0.04 1.87 1.97 2a1sB1 LYS 351 HB3 0.02 -0.09 0.04 -0.04 1.79 1.72 2a1sB1 LYS 351 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 2a1sB1 LYS 351 HG3 -0.03 0.30 0.08 -0.04 1.46 1.78 2a1sB1 LYS 351 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2a1sB1 LYS 351 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2a1sB1 LYS 351 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 2a1sB1 LYS 351 HE3 -0.02 -0.03 -0.22 -0.04 2.99 2.68 2a1sB1 GLU 352 H 0.06 0.18 -0.06 -0.55 8.60 8.23 2a1sB1 GLU 352 HA 0.05 0.00 0.59 -0.75 4.29 4.17 2a1sB1 GLU 352 HB2 0.07 0.12 0.17 -0.04 2.09 2.41 2a1sB1 GLU 352 HB3 0.05 0.08 0.09 -0.04 1.99 2.17 2a1sB1 GLU 352 HG2 0.03 -0.05 0.04 -0.04 2.34 2.31 2a1sB1 GLU 352 HG3 0.03 -0.05 0.08 -0.04 2.34 2.35 2a1sB1 THR 353 H 0.02 -0.01 0.16 -0.55 8.28 7.89 2a1sB1 THR 353 HA -0.04 0.27 0.41 -0.75 4.39 4.28 2a1sB1 THR 353 HB -0.04 0.06 0.10 -0.04 4.32 4.40 2a1sB1 THR 353 HG23 -0.00 -0.01 0.09 -0.04 1.22 1.26 2a1sB1 PRO 354 HA -0.12 0.01 0.33 -0.51 4.44 4.14 2a1sB1 PRO 354 HB2 -0.06 0.05 0.11 -0.04 2.28 2.34 2a1sB1 PRO 354 HB3 -0.11 -0.04 0.11 -0.04 2.02 1.94 2a1sB1 PRO 354 HG2 -1.25 0.06 -0.05 -0.04 2.03 0.75 2a1sB1 PRO 354 HG3 -0.34 -0.01 0.05 -0.04 2.03 1.69 2a1sB1 PRO 354 HD2 -0.62 0.13 0.10 -0.04 3.68 3.25 2a1sB1 PRO 354 HD3 -0.23 0.04 0.30 -0.04 3.65 3.73 2a1sB1 PHE 355 H -0.22 0.36 0.12 -0.55 8.34 8.05 2a1sB1 PHE 355 HA 0.05 0.07 0.57 -0.75 4.62 4.56 2a1sB1 PHE 355 HB2 -0.04 0.22 -0.19 -0.04 3.15 3.10 2a1sB1 PHE 355 HB3 -0.04 -0.01 0.08 -0.04 3.06 3.05 2a1sB1 PHE 355 HD2 -0.07 0.19 -0.07 -0.04 7.28 7.29 2a1sB1 PHE 355 HE2 -0.19 -0.02 -0.11 -0.04 7.38 7.01 2a1sB1 PHE 355 HZ -0.09 -0.06 -0.06 -0.04 7.32 7.07 2a1sB1 ASN 356 H 0.20 0.21 0.11 -0.55 8.53 8.50 2a1sB1 ASN 356 HA 0.08 0.18 0.61 -0.75 4.76 4.88 2a1sB1 ASN 356 HB2 0.08 -0.05 0.06 -0.04 2.88 2.93 2a1sB1 ASN 356 HB3 0.06 -0.00 -0.04 -0.04 2.79 2.77 2a1sB1 ASN 356 HD21 0.03 -0.03 -0.15 -0.04 7.03 6.84 2a1sB1 ASN 356 HD22 0.07 -0.03 -0.20 -0.04 7.74 7.54 2a1sB1 PRO 357 HA 0.01 0.13 0.48 -0.51 4.44 4.55 2a1sB1 PRO 357 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.24 2a1sB1 PRO 357 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2a1sB1 PRO 357 HG2 0.04 -0.06 0.10 -0.04 2.03 2.06 2a1sB1 PRO 357 HG3 0.03 0.02 0.12 -0.04 2.03 2.16 2a1sB1 PRO 357 HD2 0.05 0.01 0.20 -0.04 3.68 3.90 2a1sB1 PRO 357 HD3 0.06 0.46 0.16 -0.04 3.65 4.29 2a1sB1 PRO 358 HA 0.12 0.05 0.44 -0.51 4.44 4.54 2a1sB1 PRO 358 HB2 0.19 0.00 -0.09 -0.04 2.28 2.34 2a1sB1 PRO 358 HB3 0.11 0.00 0.05 -0.04 2.02 2.15 2a1sB1 PRO 358 HG2 0.02 -0.05 0.07 -0.04 2.03 2.03 2a1sB1 PRO 358 HG3 -0.05 0.03 0.12 -0.04 2.03 2.09 2a1sB1 PRO 358 HD2 -0.03 0.04 0.20 -0.04 3.68 3.86 2a1sB1 PRO 358 HD3 -0.03 0.20 0.21 -0.04 3.65 3.99 2a1sB1 LYS 359 H 0.13 0.14 0.23 -0.55 8.42 8.37 2a1sB1 LYS 359 HA 0.09 0.07 0.66 -0.75 4.32 4.38 2a1sB1 LYS 359 HB2 0.08 0.05 0.19 -0.04 1.87 2.15 2a1sB1 LYS 359 HB3 0.08 0.01 0.09 -0.04 1.79 1.93 2a1sB1 LYS 359 HG2 0.06 -0.04 0.10 -0.04 1.46 1.53 2a1sB1 LYS 359 HG3 0.05 0.00 0.05 -0.04 1.46 1.52 2a1sB1 LYS 359 HD2 0.03 -0.05 -0.11 -0.04 1.69 1.51 2a1sB1 LYS 359 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 2a1sB1 LYS 359 HE2 0.02 0.13 -0.07 -0.04 2.99 3.03 2a1sB1 LYS 359 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2a1sB1 VAL 360 H 0.11 0.24 0.21 -0.55 8.24 8.25 2a1sB1 VAL 360 HA 0.17 0.25 0.82 -0.75 4.13 4.61 2a1sB1 VAL 360 HB 0.22 0.08 -0.55 -0.04 2.12 1.83 2a1sB1 VAL 360 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.94 2a1sB1 VAL 360 HG23 0.26 -0.04 -0.14 -0.04 0.95 0.99 2a1sB1 GLU 361 H 0.10 0.56 0.31 -0.55 8.60 9.02 2a1sB1 GLU 361 HA 0.06 0.06 0.82 -0.75 4.29 4.47 2a1sB1 GLU 361 HB2 0.03 -0.00 -0.30 -0.04 2.09 1.77 2a1sB1 GLU 361 HB3 0.01 0.01 -0.04 -0.04 1.99 1.94 2a1sB1 GLU 361 HG2 0.00 0.14 0.09 -0.04 2.34 2.53 2a1sB1 GLU 361 HG3 0.02 -0.04 0.10 -0.04 2.34 2.38 2a1sB1 SER 362 H -0.01 0.09 0.16 -0.55 8.46 8.15 2a1sB1 SER 362 HA -0.09 0.08 0.79 -0.75 4.49 4.52 2a1sB1 SER 362 HB2 -0.03 0.22 0.00 -0.04 3.95 4.10 2a1sB1 SER 362 HB3 -0.11 0.01 0.07 -0.04 3.93 3.86 2a1sB1 ALA 363 H -0.13 0.36 0.29 -0.55 8.40 8.38 2a1sB1 ALA 363 HA -0.03 0.06 0.46 -0.75 4.34 4.07 2a1sB1 ALA 363 HB3 -0.20 -0.00 0.05 -0.04 1.41 1.22 2a1sB1 GLU 364 H 0.04 0.10 0.14 -0.55 8.60 8.34 2a1sB1 GLU 364 HA 0.04 0.03 0.38 -0.75 4.29 3.99 2a1sB1 GLU 364 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 2a1sB1 GLU 364 HB3 0.06 0.01 0.13 -0.04 1.99 2.15 2a1sB1 GLU 364 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 2a1sB1 GLU 364 HG3 0.03 0.01 -0.11 -0.04 2.34 2.23 2a1sB1 GLY 365 H 0.02 0.13 0.19 -0.55 8.43 8.23 2a1sB1 GLY 365 HA2 -0.04 -0.03 0.32 -0.51 4.01 3.74 2a1sB1 GLY 365 HA3 -0.03 0.08 0.48 -0.51 4.01 4.03 2a1sB1 PHE 366 H 0.17 0.46 -0.25 -0.55 8.34 8.17 2a1sB1 PHE 366 HA -0.14 0.16 0.80 -0.75 4.62 4.69 2a1sB1 PHE 366 HB2 -0.12 0.06 0.07 -0.04 3.15 3.12 2a1sB1 PHE 366 HB3 -0.21 0.04 0.07 -0.04 3.06 2.92 2a1sB1 PHE 366 HD2 -0.23 0.10 -0.14 -0.04 7.28 6.97 2a1sB1 PHE 366 HE2 -0.27 -0.01 -0.08 -0.04 7.38 6.98 2a1sB1 PHE 366 HZ 0.10 -0.05 -0.07 -0.04 7.32 7.26 2a1sB1 PRO 367 HA -0.14 -0.01 0.45 -0.51 4.44 4.23 2a1sB1 PRO 367 HB2 -0.26 0.03 -0.02 -0.04 2.28 1.99 2a1sB1 PRO 367 HB3 -0.19 0.01 0.09 -0.04 2.02 1.89 2a1sB1 PRO 367 HG2 -0.18 0.07 0.12 -0.04 2.03 2.00 2a1sB1 PRO 367 HG3 -0.17 0.00 0.11 -0.04 2.03 1.94 2a1sB1 PRO 367 HD2 -0.15 0.15 0.25 -0.04 3.68 3.90 2a1sB1 PRO 367 HD3 -0.30 0.21 0.32 -0.04 3.65 3.84 2a1sB1 SER 368 H -0.17 0.13 0.20 -0.55 8.46 8.07 2a1sB1 SER 368 HA -0.34 0.19 0.83 -0.75 4.49 4.42 2a1sB1 SER 368 HB2 -0.08 -0.06 0.12 -0.04 3.95 3.89 2a1sB1 SER 368 HB3 -0.09 0.08 0.01 -0.04 3.93 3.89 2a1sB1 TYR 369 H -0.15 0.16 0.01 -0.55 8.29 7.76 2a1sB1 TYR 369 HA -0.09 0.21 0.61 -0.75 4.56 4.54 2a1sB1 TYR 369 HB2 -0.02 0.02 0.04 -0.04 3.06 3.06 2a1sB1 TYR 369 HB3 -0.01 0.05 0.03 -0.04 2.98 3.00 2a1sB1 TYR 369 HD2 -0.49 0.04 -0.07 -0.04 7.15 6.58 2a1sB1 TYR 369 HE2 -0.25 -0.01 -0.16 -0.04 6.85 6.39 2a1sB1 GLN 375 HA -0.17 -0.10 0.47 -0.75 4.36 3.81 2a1sB1 GLN 375 HB2 -0.15 0.04 -15.08 -0.04 2.15 -13.08 2a1sB1 GLN 375 HB3 -0.18 -0.05 -0.26 -0.04 2.02 1.49 2a1sB1 GLN 375 HG2 -0.71 -0.03 -0.30 -0.04 2.40 1.32 2a1sB1 GLN 375 HG3 -0.87 -0.02 -0.43 -0.04 2.39 1.03 2a1sB1 GLN 375 HE21 -0.19 -0.07 -0.04 -0.04 6.97 6.63 2a1sB1 GLN 375 HE22 -0.46 0.37 -0.33 -0.04 7.69 7.23 2a1sB1 LEU 376 H -0.18 0.07 0.12 -0.55 8.37 7.84 2a1sB1 LEU 376 HA -0.24 0.04 0.27 -0.75 4.35 3.67 2a1sB1 LEU 376 HB2 -0.10 -0.02 0.10 -0.04 1.64 1.58 2a1sB1 LEU 376 HB3 -0.10 0.12 0.12 -0.04 1.64 1.75 2a1sB1 LEU 376 HG -0.09 0.02 0.04 -0.04 1.64 1.57 2a1sB1 LEU 376 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 2a1sB1 LEU 376 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.79 2a1sB1 HIS 377 H -0.08 0.07 0.17 -0.55 8.41 8.02 2a1sB1 HIS 377 HA 0.07 0.10 0.28 -0.75 4.63 4.32 2a1sB1 HIS 377 HB2 0.09 0.01 0.05 -0.04 3.26 3.37 2a1sB1 HIS 377 HB3 0.14 -0.09 0.02 -0.04 3.20 3.23 2a1sB1 HIS 377 HD2 0.34 0.02 0.01 -0.04 6.97 7.28 2a1sB1 HIS 377 HE1 0.10 -0.04 -0.03 -0.04 7.75 7.73 2a1sB1 GLU 378 H 0.26 0.25 0.16 -0.55 8.60 8.72 2a1sB1 GLU 378 HA 0.14 0.06 0.30 -0.75 4.29 4.05 2a1sB1 GLU 378 HB2 0.11 -0.15 0.01 -0.04 2.09 2.02 2a1sB1 GLU 378 HB3 0.11 0.27 0.19 -0.04 1.99 2.53 2a1sB1 GLU 378 HG2 0.07 0.35 -0.50 -0.04 2.34 2.21 2a1sB1 GLU 378 HG3 0.17 -0.19 -0.20 -0.04 2.34 2.08 2a1sB1 ALA 379 H 0.09 0.22 0.04 -0.55 8.40 8.20 2a1sB1 ALA 379 HA 0.01 0.06 0.23 -0.75 4.34 3.89 2a1sB1 ALA 379 HB3 0.01 0.06 -0.04 -0.04 1.41 1.40 2a1sB1 GLY 380 H 0.10 0.13 -0.19 -0.55 8.43 7.93 2a1sB1 GLY 380 HA2 0.16 0.07 0.14 -0.51 4.01 3.87 2a1sB1 GLY 380 HA3 0.18 0.17 0.08 -0.51 4.01 3.93 2a1sB1 TYR 381 H 0.23 0.12 -0.30 -0.55 8.29 7.79 2a1sB1 TYR 381 HA -0.43 0.09 0.38 -0.75 4.56 3.84 2a1sB1 TYR 381 HB2 -0.28 0.06 -0.04 -0.04 3.06 2.76 2a1sB1 TYR 381 HB3 -0.06 -0.01 -0.04 -0.04 2.98 2.83 2a1sB1 TYR 381 HD2 -1.01 -0.06 -0.15 -0.04 7.15 5.88 2a1sB1 TYR 381 HE2 -0.10 -0.01 -0.11 -0.04 6.85 6.59 2a1sB1 ASP 382 H 0.10 0.45 -0.33 -0.55 8.40 8.07 2a1sB1 ASP 382 HA -0.12 0.03 0.51 -0.75 4.63 4.30 2a1sB1 ASP 382 HB2 0.03 0.15 0.12 -0.04 2.71 2.96 2a1sB1 ASP 382 HB3 -0.04 -0.04 -0.05 -0.04 2.70 2.53 2a1sB1 ALA 383 H 0.05 0.59 -0.14 -0.55 8.40 8.36 2a1sB1 ALA 383 HA 0.03 0.06 0.25 -0.75 4.34 3.93 2a1sB1 ALA 383 HB3 0.13 0.06 -0.24 -0.04 1.41 1.32 2a1sB1 TYR 384 H 0.17 0.48 -0.31 -0.55 8.29 8.08 2a1sB1 TYR 384 HA 0.22 0.03 0.26 -0.75 4.56 4.31 2a1sB1 TYR 384 HB2 0.12 0.04 0.00 -0.04 3.06 3.17 2a1sB1 TYR 384 HB3 -0.26 0.11 0.08 -0.04 2.98 2.88 2a1sB1 TYR 384 HD2 -0.29 0.03 -0.12 -0.04 7.15 6.73 2a1sB1 TYR 384 HE2 0.04 0.01 -0.14 -0.04 6.85 6.72 2a1sB1 ILE 385 H -0.22 0.41 -0.35 -0.55 8.25 7.54 2a1sB1 ILE 385 HA -0.42 0.07 0.42 -0.75 4.18 3.50 2a1sB1 ILE 385 HB -0.33 0.04 0.12 -0.04 1.89 1.68 2a1sB1 ILE 385 HG12 -0.89 0.17 0.03 -0.04 1.49 0.76 2a1sB1 ILE 385 HG13 -0.95 -0.06 -0.05 -0.04 1.21 0.11 2a1sB1 ILE 385 HG23 -0.23 -0.02 -0.13 -0.04 0.93 0.50 2a1sB1 ILE 385 HD13 -0.28 -0.00 -0.07 -0.04 0.88 0.49 2a1sB1 THR 386 H -0.13 0.62 -0.19 -0.55 8.28 8.04 2a1sB1 THR 386 HA -0.15 -0.04 0.39 -0.75 4.39 3.83 2a1sB1 THR 386 HB -0.02 0.21 0.16 -0.04 4.32 4.63 2a1sB1 THR 386 HG23 -0.02 -0.07 -0.25 -0.04 1.22 0.84 2a1sB1 GLY 387 H -0.02 0.70 -0.19 -0.55 8.43 8.37 2a1sB1 GLY 387 HA2 -0.15 -0.03 0.36 -0.51 4.01 3.69 2a1sB1 GLY 387 HA3 -0.40 0.09 0.21 -0.51 4.01 3.39 2a1sB1 LEU 388 H -0.21 0.38 -0.29 -0.55 8.37 7.69 2a1sB1 LEU 388 HA -0.17 0.03 0.43 -0.75 4.35 3.88 2a1sB1 LEU 388 HB2 -0.25 0.08 0.14 -0.04 1.64 1.57 2a1sB1 LEU 388 HB3 -0.17 0.03 0.00 -0.04 1.64 1.46 2a1sB1 LEU 388 HG -0.67 0.29 0.04 -0.04 1.64 1.26 2a1sB1 LEU 388 HD13 -0.31 -0.02 -0.07 -0.04 0.93 0.49 2a1sB1 LEU 388 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 2a1sB1 CYS 389 H -0.19 0.54 -0.14 -0.55 8.50 8.16 2a1sB1 CYS 389 HA -0.24 0.08 0.37 -0.75 4.58 4.04 2a1sB1 CYS 389 HB2 -0.15 0.11 0.08 -0.04 2.97 2.98 2a1sB1 CYS 389 HB3 -0.22 -0.03 -0.05 -0.04 2.97 2.64 2a1sB1 PHE 390 H -0.07 0.34 -0.39 -0.55 8.34 7.67 2a1sB1 PHE 390 HA -0.32 0.02 0.37 -0.75 4.62 3.94 2a1sB1 PHE 390 HB2 -0.27 -0.05 0.05 -0.04 3.15 2.84 2a1sB1 PHE 390 HB3 -0.34 0.16 0.17 -0.04 3.06 3.01 2a1sB1 PHE 390 HD2 -0.56 0.00 -0.06 -0.04 7.28 6.62 2a1sB1 PHE 390 HE2 -0.78 0.00 -0.10 -0.04 7.38 6.46 2a1sB1 PHE 390 HZ -0.35 0.02 -0.09 -0.04 7.32 6.86 2a1sB1 ILE 391 H -0.22 0.56 0.03 -0.55 8.25 8.06 2a1sB1 ILE 391 HA -0.55 -0.01 0.39 -0.75 4.18 3.25 2a1sB1 ILE 391 HB -0.20 0.14 0.15 -0.04 1.89 1.94 2a1sB1 ILE 391 HG12 -0.61 -0.07 0.01 -0.04 1.49 0.78 2a1sB1 ILE 391 HG13 -0.21 -0.01 0.07 -0.04 1.21 1.02 2a1sB1 ILE 391 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.88 2a1sB1 ILE 391 HD13 -0.66 -0.01 -0.11 -0.04 0.88 0.06 2a1sB1 SER 392 H -0.23 0.43 -0.43 -0.55 8.46 7.68 2a1sB1 SER 392 HA -0.07 0.13 0.45 -0.75 4.49 4.24 2a1sB1 SER 392 HB2 -0.15 0.04 0.12 -0.04 3.95 3.93 2a1sB1 SER 392 HB3 -0.28 0.02 0.12 -0.04 3.93 3.75 2a1sB1 MET 393 H -0.36 0.45 -0.12 -0.55 8.47 7.89 2a1sB1 MET 393 HA -0.28 0.04 0.40 -0.75 4.52 3.92 2a1sB1 MET 393 HB2 -0.50 0.14 0.23 -0.04 2.15 1.98 2a1sB1 MET 393 HB3 -0.74 -0.06 -0.07 -0.04 2.03 1.12 2a1sB1 MET 393 HG2 -1.62 -0.02 -0.00 -0.04 2.63 0.94 2a1sB1 MET 393 HG3 -0.77 0.04 0.01 -0.04 2.56 1.80 2a1sB1 MET 393 HE3 -0.33 0.02 -0.09 -0.04 2.10 1.66 2a1sB1 ALA 394 H -0.47 0.88 -0.03 -0.55 8.40 8.24 2a1sB1 ALA 394 HA -0.17 -0.01 0.31 -0.75 4.34 3.72 2a1sB1 ALA 394 HB3 -0.75 -0.01 0.01 -0.04 1.41 0.63 2a1sB1 ASN 395 H -0.14 0.60 -0.12 -0.55 8.53 8.32 2a1sB1 ASN 395 HA -0.06 -0.08 0.45 -0.75 4.76 4.32 2a1sB1 ASN 395 HB2 0.02 0.16 0.16 -0.04 2.88 3.19 2a1sB1 ASN 395 HB3 0.02 0.03 0.06 -0.04 2.79 2.85 2a1sB1 ASN 395 HD21 0.08 -0.17 0.03 -0.04 7.03 6.92 2a1sB1 ASN 395 HD22 0.03 0.10 0.03 -0.04 7.74 7.86 2a1sB1 TYR 396 H 0.24 0.38 -0.29 -0.55 8.29 8.06 2a1sB1 TYR 396 HA 0.03 0.06 0.48 -0.75 4.56 4.38 2a1sB1 TYR 396 HB2 0.42 0.07 0.12 -0.04 3.06 3.63 2a1sB1 TYR 396 HB3 0.48 0.20 0.10 -0.04 2.98 3.72 2a1sB1 TYR 396 HD2 0.07 0.07 -0.11 -0.04 7.15 7.14 2a1sB1 TYR 396 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.70 2a1sB1 LEU 397 H 0.23 0.36 -0.27 -0.55 8.37 8.15 2a1sB1 LEU 397 HA 0.24 0.03 0.45 -0.75 4.35 4.32 2a1sB1 LEU 397 HB2 0.08 0.17 0.11 -0.04 1.64 1.97 2a1sB1 LEU 397 HB3 0.11 -0.10 0.02 -0.04 1.64 1.64 2a1sB1 LEU 397 HG 0.38 0.14 0.04 -0.04 1.64 2.16 2a1sB1 LEU 397 HD13 0.13 0.00 -0.06 -0.04 0.93 0.96 2a1sB1 LEU 397 HD23 0.12 -0.01 0.02 -0.04 0.89 0.97 2a1sB1 GLY 398 H 0.01 0.38 -0.23 -0.55 8.43 8.05 2a1sB1 GLY 398 HA2 0.00 -0.08 0.48 -0.51 4.01 3.90 2a1sB1 GLY 398 HA3 -0.03 0.06 0.23 -0.51 4.01 3.76 2a1sB1 SER 399 H -0.17 0.35 -0.46 -0.55 8.46 7.64 2a1sB1 SER 399 HA -0.17 0.06 0.44 -0.75 4.49 4.07 2a1sB1 SER 399 HB2 -0.83 0.10 0.08 -0.04 3.95 3.26 2a1sB1 SER 399 HB3 -0.37 -0.09 0.13 -0.04 3.93 3.55 2a1sB1 PHE 400 H -0.04 0.26 -0.49 -0.55 8.34 7.52 2a1sB1 PHE 400 HA -0.11 0.12 0.69 -0.75 4.62 4.57 2a1sB1 PHE 400 HB2 -0.11 0.11 0.06 -0.04 3.15 3.17 2a1sB1 PHE 400 HB3 -0.10 -0.10 0.03 -0.04 3.06 2.86 2a1sB1 PHE 400 HD2 -0.18 0.05 0.08 -0.04 7.28 7.18 2a1sB1 PHE 400 HE2 -0.42 -0.03 -0.05 -0.04 7.38 6.84 2a1sB1 PHE 400 HZ -0.19 -0.03 -0.02 -0.04 7.32 7.04 2a1sB1 LEU 401 H 0.03 0.16 -0.12 -0.55 8.37 7.90 2a1sB1 LEU 401 HA 0.03 -0.05 0.36 -0.75 4.35 3.94 2a1sB1 LEU 401 HB2 0.00 0.02 0.16 -0.04 1.64 1.78 2a1sB1 LEU 401 HB3 0.01 0.08 -0.03 -0.04 1.64 1.66 2a1sB1 LEU 401 HG 0.03 0.03 0.09 -0.04 1.64 1.75 2a1sB1 LEU 401 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 2a1sB1 LEU 401 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2a1sB1 SER 402 H 0.01 0.10 0.03 -0.55 8.46 8.05 2a1sB1 SER 402 HA -0.00 0.12 0.66 -0.75 4.49 4.52 2a1sB1 SER 402 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 2a1sB1 SER 402 HB3 0.01 0.10 -0.02 -0.04 3.93 3.98 2a1sB1 PRO 403 HA -0.01 0.11 0.30 -0.51 4.44 4.33 2a1sB1 PRO 403 HB2 -0.00 0.15 -0.07 -0.04 2.28 2.33 2a1sB1 PRO 403 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 2a1sB1 PRO 403 HG2 0.01 0.03 -0.08 -0.04 2.03 1.95 2a1sB1 PRO 403 HG3 0.01 -0.02 0.04 -0.04 2.03 2.01 2a1sB1 PRO 403 HD2 0.01 0.04 0.10 -0.04 3.68 3.79 2a1sB1 PRO 403 HD3 0.00 0.06 0.33 -0.04 3.65 4.00 2a1sB1 PRO 404 HA -0.03 0.09 0.47 -0.51 4.44 4.46 2a1sB1 PRO 404 HB2 -0.05 -0.01 -0.01 -0.04 2.28 2.17 2a1sB1 PRO 404 HB3 -0.08 0.33 0.12 -0.04 2.02 2.34 2a1sB1 PRO 404 HG2 -0.03 -0.08 0.09 -0.04 2.03 1.97 2a1sB1 PRO 404 HG3 -0.05 0.03 0.11 -0.04 2.03 2.08 2a1sB1 PRO 404 HD2 -0.02 -0.05 0.19 -0.04 3.68 3.76 2a1sB1 PRO 404 HD3 -0.02 0.18 0.19 -0.04 3.65 3.95 2a1sB1 LYS 405 H -0.02 0.42 0.24 -0.55 8.42 8.51 2a1sB1 LYS 405 HA 0.01 0.02 0.51 -0.75 4.32 4.12 2a1sB1 LYS 405 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2a1sB1 LYS 405 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.72 2a1sB1 LYS 405 HG2 0.01 0.08 -0.12 -0.04 1.46 1.39 2a1sB1 LYS 405 HG3 0.04 -0.25 0.08 -0.04 1.46 1.28 2a1sB1 LYS 405 HD2 0.03 0.05 0.01 -0.04 1.69 1.74 2a1sB1 LYS 405 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 2a1sB1 LYS 405 HE2 0.08 0.09 0.09 -0.04 2.99 3.22 2a1sB1 LYS 405 HE3 0.07 -0.03 0.05 -0.04 2.99 3.04 2a1sB1 ILE 406 H 0.04 0.03 0.09 -0.55 8.25 7.86 2a1sB1 ILE 406 HA 0.02 0.21 0.52 -0.75 4.18 4.17 2a1sB1 ILE 406 HB 0.05 0.06 0.03 -0.04 1.89 1.98 2a1sB1 ILE 406 HG12 0.10 -0.02 -0.02 -0.04 1.49 1.52 2a1sB1 ILE 406 HG13 0.10 -0.04 -0.19 -0.04 1.21 1.04 2a1sB1 ILE 406 HG23 0.09 -0.04 0.13 -0.04 0.93 1.07 2a1sB1 ILE 406 HD13 0.07 0.02 -0.09 -0.04 0.88 0.84 2a1sB1 HIS 407 H 0.11 0.07 0.12 -0.55 8.41 8.17 2a1sB1 HIS 407 HA -0.16 0.19 0.71 -0.75 4.63 4.61 2a1sB1 HIS 407 HB2 -0.45 0.07 -0.02 -0.04 3.26 2.82 2a1sB1 HIS 407 HB3 -0.17 -0.05 0.12 -0.04 3.20 3.06 2a1sB1 HIS 407 HD2 -1.51 0.06 -0.10 -0.04 6.97 5.37 2a1sB1 HIS 407 HE1 -0.02 -0.07 -0.09 -0.04 7.75 7.53 2a1sB1 VAL 408 H -0.33 0.28 0.01 -0.55 8.24 7.66 2a1sB1 VAL 408 HA -0.15 0.06 0.79 -0.75 4.13 4.08 2a1sB1 VAL 408 HB -0.20 0.01 -0.09 -0.04 2.12 1.80 2a1sB1 VAL 408 HG13 -0.09 0.03 -0.12 -0.04 0.97 0.74 2a1sB1 VAL 408 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.75 2a1sB1 SER 409 H -0.11 0.11 0.03 -0.55 8.46 7.95 2a1sB1 SER 409 HA -0.15 0.13 0.39 -0.75 4.49 4.11 2a1sB1 SER 409 HB2 0.30 0.08 0.09 -0.04 3.95 4.37 2a1sB1 SER 409 HB3 0.11 0.04 0.11 -0.04 3.93 4.14 2a1sB1 ALA 410 H 0.17 0.20 0.17 -0.55 8.40 8.39 2a1sB1 ALA 410 HA 0.13 0.14 0.56 -0.75 4.34 4.42 2a1sB1 ALA 410 HB3 0.06 0.04 0.14 -0.04 1.41 1.62 2a1sB1 ARG 411 H 0.12 -0.03 -0.21 -0.55 8.46 7.79 2a1sB1 ARG 411 HA 0.16 0.23 0.73 -0.75 4.34 4.71 2a1sB1 ARG 411 HB2 0.11 -0.08 0.02 -0.04 1.90 1.91 2a1sB1 ARG 411 HB3 0.09 0.02 0.11 -0.04 1.80 1.98 2a1sB1 ARG 411 HG2 0.08 0.08 0.03 -0.04 1.67 1.81 2a1sB1 ARG 411 HG3 0.11 -0.03 -0.06 -0.04 1.67 1.65 2a1sB1 ARG 411 HD2 0.08 -0.00 0.02 -0.04 3.22 3.28 2a1sB1 ARG 411 HD3 0.09 0.09 0.03 -0.04 3.22 3.39 2a1sB1 SER 412 H 0.07 0.25 -0.46 -0.55 8.46 7.77 2a1sB1 SER 412 HA 0.04 0.04 0.34 -0.75 4.49 4.17 2a1sB1 SER 412 HB2 0.00 -0.04 0.10 -0.04 3.95 3.96 2a1sB1 SER 412 HB3 -0.00 0.25 0.03 -0.04 3.93 4.16 2a1sB1 LYS 413 H 0.02 0.15 0.18 -0.55 8.42 8.21 2a1sB1 LYS 413 HA -0.01 0.15 0.63 -0.75 4.32 4.33 2a1sB1 LYS 413 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 2a1sB1 LYS 413 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 2a1sB1 LYS 413 HG2 -0.00 -0.09 -0.00 -0.04 1.46 1.33 2a1sB1 LYS 413 HG3 -0.02 0.05 -0.21 -0.04 1.46 1.24 2a1sB1 LYS 413 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 2a1sB1 LYS 413 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2a1sB1 LYS 413 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2a1sB1 LYS 413 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 2a1sB1 LEU 414 H -0.00 0.01 -0.24 -0.55 8.37 7.59 2a1sB1 LEU 414 HA 0.01 0.12 0.40 -0.75 4.35 4.12 2a1sB1 LEU 414 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.55 2a1sB1 LEU 414 HB3 0.06 0.08 -0.01 -0.04 1.64 1.72 2a1sB1 LEU 414 HG 0.01 -0.15 0.01 -0.04 1.64 1.46 2a1sB1 LEU 414 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 2a1sB1 LEU 414 HD23 0.02 0.03 -0.06 -0.04 0.89 0.83 2a1sB1 ILE 415 H -0.05 0.19 -0.54 -0.55 8.25 7.29 2a1sB1 ILE 415 HA 0.18 0.16 0.54 -0.75 4.18 4.31 2a1sB1 ILE 415 HB -0.07 0.16 -0.04 -0.04 1.89 1.90 2a1sB1 ILE 415 HG12 0.15 0.02 -0.07 -0.04 1.49 1.55 2a1sB1 ILE 415 HG13 0.11 -0.01 -0.10 -0.04 1.21 1.18 2a1sB1 ILE 415 HG23 -0.15 -0.01 -0.16 -0.04 0.93 0.57 2a1sB1 ILE 415 HD13 -0.03 -0.02 -0.30 -0.04 0.88 0.48 2a1sB1 GLU 416 H -0.30 0.15 -0.19 -0.55 8.60 7.71 2a1sB1 GLU 416 HA -1.46 0.01 0.27 -0.75 4.29 2.36 2a1sB1 GLU 416 HB2 -0.15 0.09 0.03 -0.04 2.09 2.02 2a1sB1 GLU 416 HB3 -0.06 -0.04 0.04 -0.04 1.99 1.89 2a1sB1 GLU 416 HG2 -0.10 0.06 0.11 -0.04 2.34 2.37 2a1sB1 GLU 416 HG3 -0.07 0.09 0.20 -0.04 2.34 2.52 2a1sB1 PRO 417 HA -0.23 0.05 0.48 -0.51 4.44 4.23 2a1sB1 PRO 417 HB2 -0.69 0.03 0.01 -0.04 2.28 1.59 2a1sB1 PRO 417 HB3 -0.29 -0.05 0.09 -0.04 2.02 1.74 2a1sB1 PRO 417 HG2 -0.51 0.16 -0.11 -0.04 2.03 1.53 2a1sB1 PRO 417 HG3 -0.24 -0.01 -0.01 -0.04 2.03 1.73 2a1sB1 PRO 417 HD2 -0.18 0.03 -0.69 -0.04 3.68 2.79 2a1sB1 PRO 417 HD3 -0.18 0.09 0.01 -0.04 3.65 3.53 2a1sB1 PHE 418 H -0.19 0.63 -0.47 -0.55 8.34 7.75 2a1sB1 PHE 418 HA 0.00 0.14 0.87 -0.75 4.62 4.88 2a1sB1 PHE 418 HB2 -0.04 0.08 0.05 -0.04 3.15 3.20 2a1sB1 PHE 418 HB3 0.03 -0.17 0.16 -0.04 3.06 3.03 2a1sB1 PHE 418 HD2 0.00 0.01 0.02 -0.04 7.28 7.27 2a1sB1 PHE 418 HE2 0.07 0.07 -0.01 -0.04 7.38 7.46 2a1sB1 PHE 418 HZ 0.04 0.07 0.02 -0.04 7.32 7.41 2a1sB1 PHE 419 H -0.04 0.53 0.06 -0.55 8.34 8.34 2a1sB1 PHE 419 HA 0.04 0.16 0.65 -0.75 4.62 4.71 2a1sB1 PHE 419 HB2 0.01 0.13 0.14 -0.04 3.15 3.39 2a1sB1 PHE 419 HB3 0.01 -0.06 0.06 -0.04 3.06 3.03 2a1sB1 PHE 419 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 2a1sB1 PHE 419 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2a1sB1 PHE 419 HZ 0.02 0.14 -0.01 -0.04 7.32 7.43 2a1sB1 ASN 420 H 0.14 0.22 0.32 -0.55 8.53 8.67 2a1sB1 ASN 420 HA 0.06 -0.09 0.24 -0.75 4.76 4.21 2a1sB1 ASN 420 HB2 0.06 0.05 -0.05 -0.04 2.88 2.89 2a1sB1 ASN 420 HB3 0.03 -0.07 0.18 -0.04 2.79 2.89 2a1sB1 ASN 420 HD21 -0.02 0.22 -0.17 -0.04 7.03 7.02 2a1sB1 ASN 420 HD22 0.00 -0.11 -0.02 -0.04 7.74 7.58 2a1sB1 LYS 421 H 0.11 0.25 -0.60 -0.55 8.42 7.62 2a1sB1 LYS 421 HA 0.05 0.25 0.80 -0.75 4.32 4.67 2a1sB1 LYS 421 HB2 0.10 0.03 -0.03 -0.04 1.87 1.93 2a1sB1 LYS 421 HB3 0.06 -0.10 -0.05 -0.04 1.79 1.66 2a1sB1 LYS 421 HG2 0.03 0.17 0.08 -0.04 1.46 1.70 2a1sB1 LYS 421 HG3 0.05 0.20 -0.17 -0.04 1.46 1.50 2a1sB1 LYS 421 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2a1sB1 LYS 421 HD3 0.01 -0.10 0.00 -0.04 1.68 1.55 2a1sB1 LYS 421 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2a1sB1 LYS 421 HE3 -0.03 0.04 -0.06 -0.04 2.99 2.91 2a1sB1 LEU 422 H 0.06 0.50 0.01 -0.55 8.37 8.39 2a1sB1 LEU 422 HA 0.08 0.06 0.82 -0.75 4.35 4.56 2a1sB1 LEU 422 HB2 0.09 0.14 0.02 -0.04 1.64 1.85 2a1sB1 LEU 422 HB3 0.10 -0.31 -0.03 -0.04 1.64 1.35 2a1sB1 LEU 422 HG 0.07 0.17 -0.29 -0.04 1.64 1.55 2a1sB1 LEU 422 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 2a1sB1 LEU 422 HD23 0.05 0.01 -0.27 -0.04 0.89 0.64 2a1sB1 PHE 423 H 0.18 -0.07 0.11 -0.55 8.34 8.02 2a1sB1 PHE 423 HA -0.01 0.21 0.09 -0.75 4.62 4.17 2a1sB1 PHE 423 HB2 -0.08 -0.21 0.14 -0.04 3.15 2.96 2a1sB1 PHE 423 HB3 -0.04 -0.12 0.06 -0.04 3.06 2.92 2a1sB1 PHE 423 HD2 -0.04 -0.04 -0.22 -0.04 7.28 6.93 2a1sB1 PHE 423 HE2 -0.03 0.09 -0.08 -0.04 7.38 7.32 2a1sB1 PHE 423 HZ -0.03 0.06 -0.04 -0.04 7.32 7.26 2a1sB1 LEU 424 H 0.11 -0.19 -0.31 -0.55 8.37 7.44 2a1sB1 LEU 424 HA -0.09 0.28 0.86 -0.75 4.35 4.65 2a1sB1 LEU 424 HB2 0.09 -0.16 0.03 -0.04 1.64 1.55 2a1sB1 LEU 424 HB3 0.04 0.06 -0.06 -0.04 1.64 1.64 2a1sB1 LEU 424 HG 0.23 -0.12 -0.13 -0.04 1.64 1.57 2a1sB1 LEU 424 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2a1sB1 LEU 424 HD23 0.06 0.06 -0.03 -0.04 0.89 0.94 2a1sB1 MET 425 H 0.07 -0.11 -0.11 -0.55 8.47 7.76 2a1sB1 MET 425 HA 0.04 0.11 0.79 -0.75 4.52 4.70 2a1sB1 MET 425 HB2 0.11 -0.08 0.03 -0.04 2.15 2.17 2a1sB1 MET 425 HB3 0.10 0.03 0.12 -0.04 2.03 2.24 2a1sB1 MET 425 HG2 0.15 0.03 -0.05 -0.04 2.63 2.72 2a1sB1 MET 425 HG3 0.07 -0.01 -0.09 -0.04 2.56 2.49 2a1sB1 MET 425 HE3 0.13 -0.01 -0.09 -0.04 2.10 2.08 2a1sB1 ARG 426 H -0.00 0.18 0.02 -0.55 8.46 8.12 2a1sB1 ARG 426 HA 0.00 0.13 0.14 -0.75 4.34 3.85 2a1sB1 ARG 426 HB2 -0.01 -0.10 0.09 -0.04 1.90 1.84 2a1sB1 ARG 426 HB3 -0.01 0.12 -0.05 -0.04 1.80 1.82 2a1sB1 ARG 426 HG2 -0.08 0.02 -0.08 -0.04 1.67 1.50 2a1sB1 ARG 426 HG3 -0.04 -0.00 -0.02 -0.04 1.67 1.56 2a1sB1 ARG 426 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.18 2a1sB1 ARG 426 HD3 -0.04 0.03 -0.20 -0.04 3.22 2.97 2a1sB1 VAL 427 H 0.02 -0.12 -0.22 -0.55 8.24 7.37 2a1sB1 VAL 427 HA 0.02 -0.07 0.13 -0.75 4.13 3.45 2a1sB1 VAL 427 HB 0.03 0.33 -0.14 -0.04 2.12 2.31 2a1sB1 VAL 427 HG13 0.01 -0.01 0.05 -0.04 0.97 0.99 2a1sB1 VAL 427 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.76