============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 8 1.000 77.899 5.845 18.809 -99.200 -91.000 HIS 13 0.900 75.456 16.737 18.040 -99.200 -91.000 TYR 16 0.840 77.288 10.958 25.247 -99.200 -91.000 PHE 24 1.000 58.892 8.861 30.421 -99.200 -91.000 PHE 25 1.000 66.883 8.394 29.418 -99.200 -91.000 PHE 31 1.000 66.410 -9.448 22.630 -99.200 -91.000 PHE 38 1.000 55.570 -27.291 39.154 -99.200 -91.000 TYR 45 0.840 71.271 -14.981 36.393 -99.200 -91.000 HIS 51 0.900 70.072 -23.696 27.346 -99.200 -91.000 PHE 55 1.000 69.748 -17.179 20.213 -99.200 -91.000 PHE 58 1.000 70.112 -8.504 15.116 -99.200 -91.000 PHE 60 1.000 69.292 0.082 24.111 -99.200 -91.000 PHE 65 1.000 58.092 9.101 25.397 -99.200 -91.000 TYR 67 0.840 53.724 17.666 30.550 -99.200 -91.000 TYR 69 0.840 55.331 20.483 34.214 -99.200 -91.000 TYR 74 0.840 55.163 13.279 28.642 -99.200 -91.000 PHE 79 1.000 68.215 9.479 19.535 -99.200 -91.000 PHE 81 1.000 71.661 4.814 19.700 -99.200 -91.000 TYR 82 0.840 69.912 -0.320 12.448 -99.200 -91.000 PHE 84 1.000 78.782 -8.297 13.644 -99.200 -91.000 PHE 88 1.000 89.297 -4.471 20.560 -99.200 -91.000 PHE 97 1.000 76.401 -13.138 15.635 -99.200 -91.000 PHE 106 1.000 57.950 -10.206 13.785 -99.200 -91.000 PHE 112 1.000 67.128 -5.646 11.954 -99.200 -91.000 PHE 114 1.000 68.059 -9.232 9.090 -99.200 -91.000 PHE 118 1.000 74.320 -9.633 10.695 -99.200 -91.000 TYR 124 0.840 78.730 -4.812 21.373 -99.200 -91.000 PHE 146 1.000 122.874 5.345 -4.247 -99.200 -91.000 PHE 174 1.000 125.796 -2.511 0.796 -99.200 -91.000 TYR 180 0.840 116.052 4.374 6.534 -99.200 -91.000 TRP 185 1.040 128.577 8.800 12.577 -99.200 -91.000 TRP6 185 1.020 130.868 9.253 12.191 -99.200 -91.000 TYR 187 0.840 122.403 15.859 6.393 -99.200 -91.000 HIS 192 0.900 109.958 10.873 9.974 -99.200 -91.000 TYR 204 0.840 109.845 6.619 -5.235 -99.200 -91.000 HIS 223 0.900 98.193 9.825 23.575 -99.200 -91.000 PHE 236 1.000 74.206 1.446 22.030 -99.200 -91.000 HIS 241 0.900 79.579 2.596 29.698 -99.200 -91.000 HIS 253 0.900 55.311 -5.060 26.771 -99.200 -91.000 HIS 261 0.900 70.064 -10.760 24.823 -99.200 -91.000 HIS 264 0.900 76.538 -11.833 28.226 -99.200 -91.000 PHE 266 1.000 75.255 -2.956 24.357 -99.200 -91.000 TYR 267 0.840 78.430 -2.568 34.579 -99.200 -91.000 PHE 277 1.000 70.454 -9.723 35.591 -99.200 -91.000 PHE 285 1.000 68.971 -0.716 31.844 -99.200 -91.000 PHE 300 1.000 47.684 1.409 35.729 -99.200 -91.000 PHE 321 1.000 43.658 3.104 30.838 -99.200 -91.000 PHE 332 1.000 66.023 14.627 17.311 -99.200 -91.000 TYR 335 0.840 58.271 6.083 14.889 -99.200 -91.000 HIS 338 0.900 55.714 -4.457 15.730 -99.200 -91.000 TYR 342 0.840 55.434 2.324 16.118 -99.200 -91.000 TYR 345 0.840 56.135 7.519 19.526 -99.200 -91.000 PHE 351 1.000 55.741 5.872 32.962 -99.200 -91.000 TYR 357 0.840 42.946 4.759 35.494 -99.200 -91.000 PHE 361 1.000 42.200 5.256 40.507 -99.200 -91.000 HIS 368 0.900 52.391 15.877 33.541 -99.200 -91.000 PHE 379 1.000 52.222 0.936 39.702 -99.200 -91.000 PHE 380 1.000 59.844 4.581 39.776 -99.200 -91.000 PHE 384 1.000 56.276 -13.222 36.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1sA1 MET 1 HA -0.16 -0.06 0.20 -0.75 4.52 3.76 2a1sA1 MET 1 HB2 -0.08 -0.01 -0.04 -0.04 2.15 1.99 2a1sA1 MET 1 HB3 -0.13 -0.09 0.15 -0.04 2.03 1.93 2a1sA1 MET 1 HG2 -0.28 0.01 0.10 -0.04 2.63 2.42 2a1sA1 MET 1 HG3 -0.31 0.01 0.15 -0.04 2.56 2.37 2a1sA1 MET 1 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.92 2a1sA1 GLU 2 H -0.07 0.14 0.13 -0.55 8.60 8.26 2a1sA1 GLU 2 HA 0.01 0.10 0.92 -0.75 4.29 4.57 2a1sA1 GLU 2 HB2 -0.03 -0.01 0.18 -0.04 2.09 2.19 2a1sA1 GLU 2 HB3 0.06 -0.01 0.03 -0.04 1.99 2.02 2a1sA1 GLU 2 HG2 -0.05 -0.02 -0.07 -0.04 2.34 2.16 2a1sA1 GLU 2 HG3 -0.05 0.00 0.02 -0.04 2.34 2.27 2a1sA1 ILE 3 H 0.02 0.59 0.33 -0.55 8.25 8.64 2a1sA1 ILE 3 HA 0.07 0.12 0.90 -0.75 4.18 4.52 2a1sA1 ILE 3 HB -0.24 0.10 0.14 -0.04 1.89 1.86 2a1sA1 ILE 3 HG12 0.05 0.03 -0.16 -0.04 1.49 1.36 2a1sA1 ILE 3 HG13 -0.01 -0.06 -0.64 -0.04 1.21 0.45 2a1sA1 ILE 3 HG23 0.40 -0.02 -0.23 -0.04 0.93 1.04 2a1sA1 ILE 3 HD13 -0.07 -0.00 -0.13 -0.04 0.88 0.64 2a1sA1 ILE 4 H 0.10 0.21 0.12 -0.55 8.25 8.13 2a1sA1 ILE 4 HA 0.12 0.21 0.95 -0.75 4.18 4.71 2a1sA1 ILE 4 HB -0.00 0.36 0.28 -0.04 1.89 2.49 2a1sA1 ILE 4 HG12 -0.00 0.02 -0.06 -0.04 1.49 1.40 2a1sA1 ILE 4 HG13 0.02 -0.14 -0.22 -0.04 1.21 0.83 2a1sA1 ILE 4 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.65 2a1sA1 ILE 4 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.75 2a1sA1 ARG 5 H 0.06 0.45 0.03 -0.55 8.46 8.44 2a1sA1 ARG 5 HA 0.07 0.01 0.32 -0.75 4.34 3.99 2a1sA1 ARG 5 HB2 0.06 0.23 -0.38 -0.04 1.90 1.78 2a1sA1 ARG 5 HB3 0.06 -0.03 -0.06 -0.04 1.80 1.72 2a1sA1 ARG 5 HG2 0.08 -0.08 -0.23 -0.04 1.67 1.40 2a1sA1 ARG 5 HG3 0.07 0.04 0.06 -0.04 1.67 1.80 2a1sA1 ARG 5 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.16 2a1sA1 ARG 5 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.21 2a1sA1 SER 6 H 0.05 0.16 -0.30 -0.55 8.46 7.83 2a1sA1 SER 6 HA 0.07 0.11 0.61 -0.75 4.49 4.52 2a1sA1 SER 6 HB2 0.03 0.02 0.17 -0.04 3.95 4.12 2a1sA1 SER 6 HB3 0.04 0.02 0.08 -0.04 3.93 4.02 2a1sA1 ASN 7 H 0.13 0.02 0.04 -0.55 8.53 8.16 2a1sA1 ASN 7 HA 0.05 0.05 0.62 -0.75 4.76 4.72 2a1sA1 ASN 7 HB2 0.04 0.16 -0.49 -0.04 2.88 2.55 2a1sA1 ASN 7 HB3 0.09 0.11 -0.10 -0.04 2.79 2.84 2a1sA1 ASN 7 HD21 0.01 0.19 0.19 -0.04 7.03 7.37 2a1sA1 ASN 7 HD22 0.04 -0.25 0.19 -0.04 7.74 7.67 2a1sA1 PHE 8 H 0.26 0.20 0.11 -0.55 8.34 8.36 2a1sA1 PHE 8 HA 0.07 0.10 0.37 -0.75 4.62 4.42 2a1sA1 PHE 8 HB2 0.10 0.08 -0.05 -0.04 3.15 3.24 2a1sA1 PHE 8 HB3 0.06 0.00 0.22 -0.04 3.06 3.30 2a1sA1 PHE 8 HD2 0.14 0.00 -0.05 -0.04 7.28 7.33 2a1sA1 PHE 8 HE2 0.03 0.05 -0.09 -0.04 7.38 7.33 2a1sA1 PHE 8 HZ -0.13 0.02 -0.14 -0.04 7.32 7.03 2a1sA1 LYS 9 H 0.15 0.17 0.11 -0.55 8.42 8.30 2a1sA1 LYS 9 HA -0.20 0.10 0.33 -0.75 4.32 3.80 2a1sA1 LYS 9 HB2 0.05 -0.06 0.13 -0.04 1.87 1.95 2a1sA1 LYS 9 HB3 0.01 0.05 -0.05 -0.04 1.79 1.75 2a1sA1 LYS 9 HG2 0.05 0.05 0.07 -0.04 1.46 1.59 2a1sA1 LYS 9 HG3 0.15 0.01 0.12 -0.04 1.46 1.70 2a1sA1 LYS 9 HD2 0.07 0.05 0.02 -0.04 1.69 1.79 2a1sA1 LYS 9 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 2a1sA1 LYS 9 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2a1sA1 LYS 9 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 2a1sA1 SER 10 H 0.02 0.06 -0.31 -0.55 8.46 7.68 2a1sA1 SER 10 HA 0.04 0.07 0.36 -0.75 4.49 4.21 2a1sA1 SER 10 HB2 0.03 0.01 0.07 -0.04 3.95 4.03 2a1sA1 SER 10 HB3 0.03 -0.06 0.04 -0.04 3.93 3.90 2a1sA1 ASN 11 H -0.07 0.34 -0.38 -0.55 8.53 7.88 2a1sA1 ASN 11 HA -0.16 0.12 0.83 -0.75 4.76 4.80 2a1sA1 ASN 11 HB2 -0.03 0.17 0.14 -0.04 2.88 3.12 2a1sA1 ASN 11 HB3 -0.06 -0.07 0.09 -0.04 2.79 2.71 2a1sA1 ASN 11 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.94 2a1sA1 ASN 11 HD22 0.02 0.32 0.11 -0.04 7.74 8.14 2a1sA1 LEU 12 H -0.26 0.38 -0.15 -0.55 8.37 7.79 2a1sA1 LEU 12 HA -0.56 -0.00 0.35 -0.75 4.35 3.39 2a1sA1 LEU 12 HB2 -0.55 0.09 0.16 -0.04 1.64 1.29 2a1sA1 LEU 12 HB3 -0.31 0.04 0.06 -0.04 1.64 1.39 2a1sA1 LEU 12 HG -1.14 -0.03 -0.04 -0.04 1.64 0.39 2a1sA1 LEU 12 HD13 -1.03 -0.02 -0.04 -0.04 0.93 -0.20 2a1sA1 LEU 12 HD23 -0.24 -0.00 -0.02 -0.04 0.89 0.58 2a1sA1 HIS 13 H -0.00 0.22 -0.32 -0.55 8.41 7.77 2a1sA1 HIS 13 HA 0.01 0.06 0.42 -0.75 4.63 4.37 2a1sA1 HIS 13 HB2 0.03 0.01 0.03 -0.04 3.26 3.28 2a1sA1 HIS 13 HB3 -0.01 0.02 0.06 -0.04 3.20 3.23 2a1sA1 HIS 13 HD2 0.05 -0.01 -0.19 -0.04 6.97 6.77 2a1sA1 HIS 13 HE1 -0.02 0.07 0.13 -0.04 7.75 7.88 2a1sA1 LYS 14 H -0.98 0.21 -0.17 -0.55 8.42 6.93 2a1sA1 LYS 14 HA -0.03 0.04 0.46 -0.75 4.32 4.04 2a1sA1 LYS 14 HB2 -0.11 0.17 0.12 -0.04 1.87 2.01 2a1sA1 LYS 14 HB3 0.25 -0.00 0.00 -0.04 1.79 2.00 2a1sA1 LYS 14 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.34 2a1sA1 LYS 14 HG3 -0.82 -0.02 0.10 -0.04 1.46 0.68 2a1sA1 LYS 14 HD2 -0.13 0.02 0.04 -0.04 1.69 1.58 2a1sA1 LYS 14 HD3 -0.13 0.02 0.01 -0.04 1.68 1.54 2a1sA1 LYS 14 HE2 -0.17 0.02 0.02 -0.04 2.99 2.82 2a1sA1 LYS 14 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2a1sA1 VAL 15 H -0.23 0.40 -0.20 -0.55 8.24 7.66 2a1sA1 VAL 15 HA -0.30 0.05 0.40 -0.75 4.13 3.53 2a1sA1 VAL 15 HB -0.37 0.06 0.14 -0.04 2.12 1.90 2a1sA1 VAL 15 HG13 -0.21 -0.00 -0.16 -0.04 0.97 0.55 2a1sA1 VAL 15 HG23 -0.41 0.04 -0.08 -0.04 0.95 0.46 2a1sA1 TYR 16 H -0.19 0.67 0.07 -0.55 8.29 8.29 2a1sA1 TYR 16 HA -0.06 0.05 0.40 -0.75 4.56 4.19 2a1sA1 TYR 16 HB2 -0.02 0.07 0.13 -0.04 3.06 3.20 2a1sA1 TYR 16 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.93 2a1sA1 TYR 16 HD2 -0.07 -0.02 -0.04 -0.04 7.15 6.98 2a1sA1 TYR 16 HE2 -0.09 0.01 -0.10 -0.04 6.85 6.63 2a1sA1 GLN 17 H 0.10 0.33 -0.57 -0.55 8.47 7.79 2a1sA1 GLN 17 HA 0.12 0.03 0.39 -0.75 4.36 4.14 2a1sA1 GLN 17 HB2 0.13 0.12 0.11 -0.04 2.15 2.48 2a1sA1 GLN 17 HB3 0.12 0.07 0.11 -0.04 2.02 2.28 2a1sA1 GLN 17 HG2 0.10 -0.05 -0.02 -0.04 2.40 2.39 2a1sA1 GLN 17 HG3 0.10 -0.04 0.01 -0.04 2.39 2.43 2a1sA1 GLN 17 HE21 0.15 -0.03 -0.04 -0.04 6.97 7.01 2a1sA1 GLN 17 HE22 0.17 0.02 -0.06 -0.04 7.69 7.78 2a1sA1 ALA 18 H 0.12 0.54 -0.08 -0.55 8.40 8.43 2a1sA1 ALA 18 HA 0.10 -0.00 0.45 -0.75 4.34 4.14 2a1sA1 ALA 18 HB3 0.20 0.01 0.09 -0.04 1.41 1.67 2a1sA1 ILE 19 H 0.12 0.42 -0.35 -0.55 8.25 7.89 2a1sA1 ILE 19 HA 0.41 -0.02 0.32 -0.75 4.18 4.13 2a1sA1 ILE 19 HB 0.10 0.16 0.09 -0.04 1.89 2.20 2a1sA1 ILE 19 HG12 -0.42 -0.07 -0.10 -0.04 1.49 0.86 2a1sA1 ILE 19 HG13 -0.06 0.14 -0.03 -0.04 1.21 1.22 2a1sA1 ILE 19 HG23 0.10 -0.00 -0.25 -0.04 0.93 0.74 2a1sA1 ILE 19 HD13 -0.07 -0.04 -0.20 -0.04 0.88 0.53 2a1sA1 GLU 20 H 0.14 0.27 -0.21 -0.55 8.60 8.25 2a1sA1 GLU 20 HA 0.12 0.12 0.47 -0.75 4.29 4.24 2a1sA1 GLU 20 HB2 0.08 0.09 0.14 -0.04 2.09 2.36 2a1sA1 GLU 20 HB3 0.09 -0.00 0.10 -0.04 1.99 2.14 2a1sA1 GLU 20 HG2 0.06 0.04 0.10 -0.04 2.34 2.50 2a1sA1 GLU 20 HG3 0.05 -0.06 0.02 -0.04 2.34 2.31 2a1sA1 GLU 21 H 0.12 0.35 -0.16 -0.55 8.60 8.37 2a1sA1 GLU 21 HA 0.08 0.04 0.47 -0.75 4.29 4.13 2a1sA1 GLU 21 HB2 0.08 0.06 0.04 -0.04 2.09 2.22 2a1sA1 GLU 21 HB3 0.06 -0.10 0.05 -0.04 1.99 1.96 2a1sA1 GLU 21 HG2 0.07 -0.06 0.01 -0.04 2.34 2.31 2a1sA1 GLU 21 HG3 0.08 0.22 0.10 -0.04 2.34 2.70 2a1sA1 ALA 22 H 0.16 0.22 -0.46 -0.55 8.40 7.78 2a1sA1 ALA 22 HA 0.07 -0.07 0.26 -0.75 4.34 3.85 2a1sA1 ALA 22 HB3 0.10 0.06 0.06 -0.04 1.41 1.59 2a1sA1 ASP 23 H 0.05 0.48 0.53 -0.55 8.40 8.92 2a1sA1 ASP 23 HA 0.12 0.16 0.90 -0.75 4.63 5.06 2a1sA1 ASP 23 HB2 0.35 0.02 0.10 -0.04 2.71 3.13 2a1sA1 ASP 23 HB3 0.30 -0.14 0.17 -0.04 2.70 3.00 2a1sA1 PHE 24 H -0.26 0.29 0.32 -0.55 8.34 8.14 2a1sA1 PHE 24 HA -0.46 0.13 0.28 -0.75 4.62 3.81 2a1sA1 PHE 24 HB2 -0.20 0.19 0.21 -0.04 3.15 3.31 2a1sA1 PHE 24 HB3 -0.08 0.08 0.14 -0.04 3.06 3.16 2a1sA1 PHE 24 HD2 0.00 0.06 -0.27 -0.04 7.28 7.03 2a1sA1 PHE 24 HE2 -0.25 -0.04 -0.09 -0.04 7.38 6.96 2a1sA1 PHE 24 HZ -0.72 0.02 -0.07 -0.04 7.32 6.50 2a1sA1 PHE 25 H -0.12 0.80 0.38 -0.55 8.34 8.84 2a1sA1 PHE 25 HA 0.18 0.26 1.20 -0.75 4.62 5.51 2a1sA1 PHE 25 HB2 0.17 -0.06 -0.04 -0.04 3.15 3.18 2a1sA1 PHE 25 HB3 0.20 -0.05 0.01 -0.04 3.06 3.18 2a1sA1 PHE 25 HD2 0.14 -0.01 -0.15 -0.04 7.28 7.22 2a1sA1 PHE 25 HE2 0.10 0.09 -0.08 -0.04 7.38 7.45 2a1sA1 PHE 25 HZ 0.08 0.24 -0.02 -0.04 7.32 7.58 2a1sA1 ALA 26 H 0.40 0.52 0.36 -0.55 8.40 9.14 2a1sA1 ALA 26 HA 0.16 0.26 1.00 -0.75 4.34 5.01 2a1sA1 ALA 26 HB3 0.25 -0.02 0.04 -0.04 1.41 1.64 2a1sA1 ILE 27 H 0.07 0.57 0.37 -0.55 8.25 8.71 2a1sA1 ILE 27 HA 0.03 0.53 1.17 -0.75 4.18 5.15 2a1sA1 ILE 27 HB -0.27 -0.06 0.03 -0.04 1.89 1.55 2a1sA1 ILE 27 HG12 0.08 0.06 -0.12 -0.04 1.49 1.47 2a1sA1 ILE 27 HG13 0.01 0.12 0.05 -0.04 1.21 1.35 2a1sA1 ILE 27 HG23 0.42 0.00 -0.17 -0.04 0.93 1.15 2a1sA1 ILE 27 HD13 -0.05 -0.04 -0.20 -0.04 0.88 0.56 2a1sA1 ASP 28 H -0.30 0.50 0.37 -0.55 8.40 8.43 2a1sA1 ASP 28 HA -0.08 0.01 0.50 -0.75 4.63 4.30 2a1sA1 ASP 28 HB2 -0.03 0.08 -0.06 -0.04 2.71 2.66 2a1sA1 ASP 28 HB3 -0.04 0.05 0.13 -0.04 2.70 2.79 2a1sA1 GLY 29 H -0.03 0.08 0.18 -0.55 8.43 8.11 2a1sA1 GLY 29 HA2 -0.00 0.34 1.03 -0.51 4.01 4.87 2a1sA1 GLY 29 HA3 0.23 0.01 0.37 -0.51 4.01 4.10 2a1sA1 GLU 30 H 0.10 0.37 0.31 -0.55 8.60 8.84 2a1sA1 GLU 30 HA -0.43 0.09 0.51 -0.75 4.29 3.71 2a1sA1 GLU 30 HB2 0.21 -0.05 0.18 -0.04 2.09 2.39 2a1sA1 GLU 30 HB3 0.06 0.06 0.04 -0.04 1.99 2.12 2a1sA1 GLU 30 HG2 0.00 0.02 -0.35 -0.04 2.34 1.97 2a1sA1 GLU 30 HG3 0.11 -0.10 -0.01 -0.04 2.34 2.30 2a1sA1 PHE 31 H -0.51 0.13 0.12 -0.55 8.34 7.52 2a1sA1 PHE 31 HA -0.46 0.34 0.97 -0.75 4.62 4.72 2a1sA1 PHE 31 HB2 -0.21 -0.03 0.05 -0.04 3.15 2.93 2a1sA1 PHE 31 HB3 -0.30 0.14 0.08 -0.04 3.06 2.94 2a1sA1 PHE 31 HD2 -0.15 0.04 -0.18 -0.04 7.28 6.95 2a1sA1 PHE 31 HE2 0.03 -0.04 -0.08 -0.04 7.38 7.26 2a1sA1 PHE 31 HZ 0.09 -0.11 -0.29 -0.04 7.32 6.96 2a1sA1 SER 32 H -0.32 0.60 0.35 -0.55 8.46 8.54 2a1sA1 SER 32 HA -0.01 0.09 0.67 -0.75 4.49 4.49 2a1sA1 SER 32 HB2 0.39 -0.05 0.27 -0.04 3.95 4.52 2a1sA1 SER 32 HB3 -0.18 0.04 0.20 -0.04 3.93 3.95 2a1sA1 GLY 33 H -0.07 0.20 -0.38 -0.55 8.43 7.64 2a1sA1 GLY 33 HA2 -0.26 -0.05 0.34 -0.51 4.01 3.53 2a1sA1 GLY 33 HA3 -0.99 0.07 0.37 -0.51 4.01 2.95 2a1sA1 ILE 34 H -0.40 0.07 0.16 -0.55 8.25 7.53 2a1sA1 ILE 34 HA -0.07 0.27 1.02 -0.75 4.18 4.65 2a1sA1 ILE 34 HB -0.08 -0.04 0.10 -0.04 1.89 1.83 2a1sA1 ILE 34 HG12 0.25 0.06 0.03 -0.04 1.49 1.79 2a1sA1 ILE 34 HG13 0.03 -0.10 -0.32 -0.04 1.21 0.78 2a1sA1 ILE 34 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 2a1sA1 ILE 34 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 2a1sA1 SER 35 H -0.46 0.00 0.07 -0.55 8.46 7.52 2a1sA1 SER 35 HA 0.31 0.35 0.69 -0.75 4.49 5.08 2a1sA1 SER 35 HB2 0.04 0.16 -0.34 -0.04 3.95 3.77 2a1sA1 SER 35 HB3 0.01 -0.14 -0.16 -0.04 3.93 3.60 2a1sA1 ASP 36 H 0.25 0.43 0.15 -0.55 8.40 8.69 2a1sA1 ASP 36 HA 0.17 0.15 0.67 -0.75 4.63 4.87 2a1sA1 ASP 36 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2a1sA1 ASP 36 HB3 0.09 -0.00 -0.02 -0.04 2.70 2.73 2a1sA1 GLY 46 HA2 -0.08 0.03 0.23 -0.51 4.01 3.68 2a1sA1 GLY 46 HA3 -0.10 -0.00 0.15 -0.51 4.01 3.55 2a1sA1 PHE 47 H 0.18 0.13 0.05 -0.55 8.34 8.15 2a1sA1 PHE 47 HA 0.01 0.22 0.81 -0.75 4.62 4.91 2a1sA1 PHE 47 HB2 0.01 -0.03 0.08 -0.04 3.15 3.17 2a1sA1 PHE 47 HB3 0.01 -0.02 0.18 -0.04 3.06 3.19 2a1sA1 PHE 47 HD2 0.01 0.00 0.02 -0.04 7.28 7.27 2a1sA1 PHE 47 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 2a1sA1 PHE 47 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.27 2a1sA1 ASP 48 H 0.06 0.19 -0.36 -0.55 8.40 7.74 2a1sA1 ASP 48 HA 0.07 -0.01 0.35 -0.75 4.63 4.28 2a1sA1 ASP 48 HB2 0.03 0.03 -0.08 -0.04 2.71 2.65 2a1sA1 ASP 48 HB3 0.03 -0.09 -0.08 -0.04 2.70 2.52 2a1sA1 THR 49 H 0.04 0.03 0.20 -0.55 8.28 7.99 2a1sA1 THR 49 HA 0.02 0.29 0.72 -0.75 4.39 4.66 2a1sA1 THR 49 HB 0.01 0.04 0.18 -0.04 4.32 4.51 2a1sA1 THR 49 HG23 0.03 0.06 0.08 -0.04 1.22 1.34 2a1sA1 PRO 50 HA -0.01 0.08 0.45 -0.51 4.44 4.45 2a1sA1 PRO 50 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 2a1sA1 PRO 50 HB3 -0.02 0.07 0.09 -0.04 2.02 2.11 2a1sA1 PRO 50 HG2 -0.03 0.13 0.09 -0.04 2.03 2.18 2a1sA1 PRO 50 HG3 -0.06 -0.05 0.11 -0.04 2.03 1.98 2a1sA1 PRO 50 HD2 -0.00 0.11 0.23 -0.04 3.68 3.98 2a1sA1 PRO 50 HD3 -0.02 0.27 0.17 -0.04 3.65 4.03 2a1sA1 GLU 51 H 0.02 0.11 -0.27 -0.55 8.60 7.92 2a1sA1 GLU 51 HA 0.08 0.08 0.49 -0.75 4.29 4.18 2a1sA1 GLU 51 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 2a1sA1 GLU 51 HB3 0.03 -0.01 0.12 -0.04 1.99 2.08 2a1sA1 GLU 51 HG2 0.03 0.06 0.00 -0.04 2.34 2.39 2a1sA1 GLU 51 HG3 0.06 0.07 -0.28 -0.04 2.34 2.15 2a1sA1 GLU 52 H 0.04 0.02 -0.04 -0.55 8.60 8.07 2a1sA1 GLU 52 HA 0.03 0.08 0.45 -0.75 4.29 4.10 2a1sA1 GLU 52 HB2 0.03 -0.07 0.22 -0.04 2.09 2.23 2a1sA1 GLU 52 HB3 0.03 0.08 0.01 -0.04 1.99 2.07 2a1sA1 GLU 52 HG2 0.02 0.07 0.08 -0.04 2.34 2.47 2a1sA1 GLU 52 HG3 0.03 -0.06 0.11 -0.04 2.34 2.38 2a1sA1 ARG 53 H 0.04 0.59 -0.39 -0.55 8.46 8.14 2a1sA1 ARG 53 HA 0.01 0.06 0.39 -0.75 4.34 4.05 2a1sA1 ARG 53 HB2 0.02 0.03 -0.11 -0.04 1.90 1.80 2a1sA1 ARG 53 HB3 0.02 0.02 -0.01 -0.04 1.80 1.79 2a1sA1 ARG 53 HG2 0.01 0.09 -0.14 -0.04 1.67 1.59 2a1sA1 ARG 53 HG3 0.01 -0.02 -0.32 -0.04 1.67 1.30 2a1sA1 ARG 53 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 2a1sA1 ARG 53 HD3 0.01 -0.14 0.06 -0.04 3.22 3.10 2a1sA1 TYR 54 H 0.12 0.59 -0.02 -0.55 8.29 8.43 2a1sA1 TYR 54 HA -0.11 -0.00 0.40 -0.75 4.56 4.10 2a1sA1 TYR 54 HB2 -0.06 0.02 0.17 -0.04 3.06 3.16 2a1sA1 TYR 54 HB3 -0.04 0.00 0.28 -0.04 2.98 3.18 2a1sA1 TYR 54 HD2 -0.19 -0.02 -0.08 -0.04 7.15 6.82 2a1sA1 TYR 54 HE2 -0.50 0.06 -0.32 -0.04 6.85 6.05 2a1sA1 GLN 55 H 0.06 0.62 -0.17 -0.55 8.47 8.44 2a1sA1 GLN 55 HA -0.25 0.05 0.38 -0.75 4.36 3.78 2a1sA1 GLN 55 HB2 0.02 0.12 0.14 -0.04 2.15 2.38 2a1sA1 GLN 55 HB3 -0.05 0.05 -0.00 -0.04 2.02 1.98 2a1sA1 GLN 55 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.31 2a1sA1 GLN 55 HG3 -0.06 -0.01 -0.01 -0.04 2.39 2.27 2a1sA1 GLN 55 HE21 0.18 0.43 0.12 -0.04 6.97 7.66 2a1sA1 GLN 55 HE22 0.12 -0.08 0.03 -0.04 7.69 7.72 2a1sA1 LYS 56 H -0.07 0.40 -0.18 -0.55 8.42 8.02 2a1sA1 LYS 56 HA -0.15 0.01 0.47 -0.75 4.32 3.89 2a1sA1 LYS 56 HB2 -0.00 0.08 0.19 -0.04 1.87 2.10 2a1sA1 LYS 56 HB3 0.07 -0.04 -0.02 -0.04 1.79 1.76 2a1sA1 LYS 56 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 2a1sA1 LYS 56 HG3 -0.00 0.29 0.12 -0.04 1.46 1.83 2a1sA1 LYS 56 HD2 0.04 -0.02 -0.09 -0.04 1.69 1.57 2a1sA1 LYS 56 HD3 0.07 -0.01 -0.12 -0.04 1.68 1.58 2a1sA1 LYS 56 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.93 2a1sA1 LYS 56 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2a1sA1 LEU 57 H -0.11 0.86 0.02 -0.55 8.37 8.59 2a1sA1 LEU 57 HA -0.06 0.00 0.50 -0.75 4.35 4.04 2a1sA1 LEU 57 HB2 -0.15 0.15 0.14 -0.04 1.64 1.74 2a1sA1 LEU 57 HB3 -0.21 -0.02 -0.10 -0.04 1.64 1.27 2a1sA1 LEU 57 HG -0.07 -0.04 -0.01 -0.04 1.64 1.47 2a1sA1 LEU 57 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.87 2a1sA1 LEU 57 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2a1sA1 LYS 58 H -0.37 0.56 -0.23 -0.55 8.42 7.82 2a1sA1 LYS 58 HA -0.37 -0.02 0.34 -0.75 4.32 3.51 2a1sA1 LYS 58 HB2 -0.75 -0.01 0.04 -0.04 1.87 1.12 2a1sA1 LYS 58 HB3 -0.42 0.16 0.15 -0.04 1.79 1.64 2a1sA1 LYS 58 HG2 -0.22 -0.01 -0.24 -0.04 1.46 0.96 2a1sA1 LYS 58 HG3 -0.26 -0.06 0.01 -0.04 1.46 1.11 2a1sA1 LYS 58 HD2 -0.09 0.08 -0.16 -0.04 1.69 1.48 2a1sA1 LYS 58 HD3 -0.33 -0.01 -0.13 -0.04 1.68 1.17 2a1sA1 LYS 58 HE2 -0.30 -0.05 -0.07 -0.04 2.99 2.53 2a1sA1 LYS 58 HE3 -0.16 -0.02 -0.05 -0.04 2.99 2.71 2a1sA1 LYS 59 H -0.28 0.34 -0.25 -0.55 8.42 7.68 2a1sA1 LYS 59 HA -0.20 0.11 0.51 -0.75 4.32 3.99 2a1sA1 LYS 59 HB2 -0.26 -0.01 0.07 -0.04 1.87 1.64 2a1sA1 LYS 59 HB3 -0.51 0.09 0.17 -0.04 1.79 1.50 2a1sA1 LYS 59 HG2 -0.78 -0.01 -0.24 -0.04 1.46 0.39 2a1sA1 LYS 59 HG3 -0.21 -0.02 0.02 -0.04 1.46 1.21 2a1sA1 LYS 59 HD2 -0.31 0.01 -0.01 -0.04 1.69 1.34 2a1sA1 LYS 59 HD3 -0.20 -0.03 -0.03 -0.04 1.68 1.38 2a1sA1 LYS 59 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 2a1sA1 LYS 59 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 2a1sA1 HIS 60 H -0.14 0.40 -0.10 -0.55 8.41 8.04 2a1sA1 HIS 60 HA -0.03 0.12 0.48 -0.75 4.63 4.45 2a1sA1 HIS 60 HB2 -0.02 0.19 0.12 -0.04 3.26 3.52 2a1sA1 HIS 60 HB3 0.03 -0.10 0.16 -0.04 3.20 3.24 2a1sA1 HIS 60 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 2a1sA1 HIS 60 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 2a1sA1 SER 61 H -0.05 0.24 -0.17 -0.55 8.46 7.94 2a1sA1 SER 61 HA 0.36 0.12 0.95 -0.75 4.49 5.16 2a1sA1 SER 61 HB2 -0.08 0.24 0.14 -0.04 3.95 4.20 2a1sA1 SER 61 HB3 -0.03 -0.06 -0.00 -0.04 3.93 3.80 2a1sA1 MET 62 H -0.19 0.25 0.01 -0.55 8.47 7.99 2a1sA1 MET 62 HA -0.33 0.12 0.40 -0.75 4.52 3.97 2a1sA1 MET 62 HB2 -0.44 0.21 0.14 -0.04 2.15 2.01 2a1sA1 MET 62 HB3 -1.03 0.01 0.14 -0.04 2.03 1.10 2a1sA1 MET 62 HG2 -0.41 0.02 0.04 -0.04 2.63 2.25 2a1sA1 MET 62 HG3 -0.55 -0.02 0.02 -0.04 2.56 1.97 2a1sA1 MET 62 HE3 -0.44 -0.00 -0.31 -0.04 2.10 1.31 2a1sA1 ASP 63 H -0.09 0.02 -0.51 -0.55 8.40 7.28 2a1sA1 ASP 63 HA -0.00 0.22 0.73 -0.75 4.63 4.83 2a1sA1 ASP 63 HB2 -0.20 -0.04 -0.09 -0.04 2.71 2.34 2a1sA1 ASP 63 HB3 -0.13 -0.04 0.07 -0.04 2.70 2.56 2a1sA1 PHE 64 H 0.15 0.37 -0.37 -0.55 8.34 7.94 2a1sA1 PHE 64 HA 0.16 0.10 0.79 -0.75 4.62 4.92 2a1sA1 PHE 64 HB2 0.09 0.26 -0.03 -0.04 3.15 3.43 2a1sA1 PHE 64 HB3 0.02 -0.14 -0.05 -0.04 3.06 2.85 2a1sA1 PHE 64 HD2 0.09 0.25 -0.33 -0.04 7.28 7.25 2a1sA1 PHE 64 HE2 0.06 -0.02 -0.44 -0.04 7.38 6.95 2a1sA1 PHE 64 HZ 0.04 0.06 -0.43 -0.04 7.32 6.95 2a1sA1 LEU 65 H 0.16 0.11 0.16 -0.55 8.37 8.25 2a1sA1 LEU 65 HA 0.01 0.24 0.65 -0.75 4.35 4.50 2a1sA1 LEU 65 HB2 -0.21 -0.02 0.11 -0.04 1.64 1.48 2a1sA1 LEU 65 HB3 -0.23 -0.09 -0.14 -0.04 1.64 1.15 2a1sA1 LEU 65 HG 0.03 0.14 -0.10 -0.04 1.64 1.67 2a1sA1 LEU 65 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 2a1sA1 LEU 65 HD23 -0.54 -0.01 -0.02 -0.04 0.89 0.29 2a1sA1 LEU 66 H -0.09 0.29 0.11 -0.55 8.37 8.13 2a1sA1 LEU 66 HA 0.07 0.05 0.77 -0.75 4.35 4.48 2a1sA1 LEU 66 HB2 -0.14 0.01 0.04 -0.04 1.64 1.51 2a1sA1 LEU 66 HB3 0.11 0.08 0.12 -0.04 1.64 1.91 2a1sA1 LEU 66 HG 0.37 -0.14 0.00 -0.04 1.64 1.83 2a1sA1 LEU 66 HD13 0.49 0.01 -0.05 -0.04 0.93 1.33 2a1sA1 LEU 66 HD23 0.43 0.02 -0.49 -0.04 0.89 0.81 2a1sA1 PHE 67 H 0.05 0.46 0.23 -0.55 8.34 8.52 2a1sA1 PHE 67 HA 0.15 0.42 1.15 -0.75 4.62 5.59 2a1sA1 PHE 67 HB2 0.14 -0.08 0.18 -0.04 3.15 3.36 2a1sA1 PHE 67 HB3 0.14 0.08 -0.01 -0.04 3.06 3.23 2a1sA1 PHE 67 HD2 0.15 0.05 -0.06 -0.04 7.28 7.38 2a1sA1 PHE 67 HE2 0.06 -0.03 -0.17 -0.04 7.38 7.20 2a1sA1 PHE 67 HZ 0.05 -0.01 -0.14 -0.04 7.32 7.19 2a1sA1 GLN 68 H 0.39 0.20 0.18 -0.55 8.47 8.69 2a1sA1 GLN 68 HA 0.00 0.41 0.79 -0.75 4.36 4.81 2a1sA1 GLN 68 HB2 0.21 0.04 -0.02 -0.04 2.15 2.34 2a1sA1 GLN 68 HB3 0.23 -0.12 0.13 -0.04 2.02 2.22 2a1sA1 GLN 68 HG2 -0.10 -0.02 -0.24 -0.04 2.40 2.00 2a1sA1 GLN 68 HG3 -0.63 0.11 -0.07 -0.04 2.39 1.77 2a1sA1 GLN 68 HE21 -0.14 0.02 -0.02 -0.04 6.97 6.80 2a1sA1 GLN 68 HE22 -1.00 0.08 -0.06 -0.04 7.69 6.67 2a1sA1 PHE 69 H 0.08 0.74 0.28 -0.55 8.34 8.89 2a1sA1 PHE 69 HA 0.13 0.19 1.07 -0.75 4.62 5.25 2a1sA1 PHE 69 HB2 -0.06 0.02 -0.06 -0.04 3.15 3.01 2a1sA1 PHE 69 HB3 -0.10 -0.02 0.08 -0.04 3.06 2.98 2a1sA1 PHE 69 HD2 0.32 -0.03 -0.30 -0.04 7.28 7.22 2a1sA1 PHE 69 HE2 0.27 0.02 -0.14 -0.04 7.38 7.48 2a1sA1 PHE 69 HZ 0.26 0.03 -0.11 -0.04 7.32 7.45 2a1sA1 GLY 70 H -0.31 0.69 0.35 -0.55 8.43 8.61 2a1sA1 GLY 70 HA2 0.13 0.33 0.88 -0.51 4.01 4.85 2a1sA1 GLY 70 HA3 0.02 -0.13 0.01 -0.51 4.01 3.40 2a1sA1 LEU 71 H 0.34 0.47 0.33 -0.55 8.37 8.97 2a1sA1 LEU 71 HA 0.30 0.33 1.11 -0.75 4.35 5.34 2a1sA1 LEU 71 HB2 0.57 -0.01 -0.10 -0.04 1.64 2.06 2a1sA1 LEU 71 HB3 0.59 -0.03 0.07 -0.04 1.64 2.23 2a1sA1 LEU 71 HG 0.35 -0.00 -0.39 -0.04 1.64 1.55 2a1sA1 LEU 71 HD13 0.13 0.03 -0.08 -0.04 0.93 0.97 2a1sA1 LEU 71 HD23 0.03 0.00 -0.14 -0.04 0.89 0.75 2a1sA1 CYS 72 H 0.29 0.64 0.33 -0.55 8.50 9.21 2a1sA1 CYS 72 HA 0.15 0.33 1.12 -0.75 4.58 5.42 2a1sA1 CYS 72 HB2 0.21 -0.04 -0.11 -0.04 2.97 2.99 2a1sA1 CYS 72 HB3 0.31 -0.06 -0.00 -0.04 2.97 3.18 2a1sA1 THR 73 H 0.09 0.56 0.34 -0.55 8.28 8.72 2a1sA1 THR 73 HA 0.29 0.22 0.96 -0.75 4.39 5.10 2a1sA1 THR 73 HB 0.20 0.11 0.05 -0.04 4.32 4.64 2a1sA1 THR 73 HG23 0.36 -0.01 -0.17 -0.04 1.22 1.35 2a1sA1 PHE 74 H -0.06 0.55 0.41 -0.55 8.34 8.69 2a1sA1 PHE 74 HA -0.06 0.25 0.94 -0.75 4.62 4.99 2a1sA1 PHE 74 HB2 -1.46 0.02 0.13 -0.04 3.15 1.80 2a1sA1 PHE 74 HB3 -0.44 -0.06 -0.05 -0.04 3.06 2.46 2a1sA1 PHE 74 HD2 -0.29 0.04 -0.18 -0.04 7.28 6.82 2a1sA1 PHE 74 HE2 -0.08 -0.00 -0.16 -0.04 7.38 7.10 2a1sA1 PHE 74 HZ -0.24 0.19 0.00 -0.04 7.32 7.22 2a1sA1 LYS 75 H 0.18 0.56 0.30 -0.55 8.42 8.92 2a1sA1 LYS 75 HA 0.18 0.02 0.97 -0.75 4.32 4.72 2a1sA1 LYS 75 HB2 0.07 0.05 -0.18 -0.04 1.87 1.76 2a1sA1 LYS 75 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 2a1sA1 LYS 75 HG2 0.06 0.02 -0.25 -0.04 1.46 1.25 2a1sA1 LYS 75 HG3 0.09 0.25 0.03 -0.04 1.46 1.78 2a1sA1 LYS 75 HD2 0.04 0.01 -0.10 -0.04 1.69 1.59 2a1sA1 LYS 75 HD3 0.02 -0.09 -0.07 -0.04 1.68 1.50 2a1sA1 LYS 75 HE2 0.03 -0.07 -0.04 -0.04 2.99 2.88 2a1sA1 LYS 75 HE3 0.06 0.11 0.01 -0.04 2.99 3.13 2a1sA1 TYR 76 H 0.24 0.14 0.15 -0.55 8.29 8.27 2a1sA1 TYR 76 HA -0.40 0.12 0.46 -0.75 4.56 3.98 2a1sA1 TYR 76 HB2 -0.37 -0.01 0.01 -0.04 3.06 2.65 2a1sA1 TYR 76 HB3 -0.25 -0.02 0.02 -0.04 2.98 2.69 2a1sA1 TYR 76 HD2 -1.55 -0.04 -0.28 -0.04 7.15 5.25 2a1sA1 TYR 76 HE2 -0.85 0.05 -0.24 -0.04 6.85 5.76 2a1sA1 ASP 77 H -0.83 0.66 0.19 -0.55 8.40 7.88 2a1sA1 ASP 77 HA -0.20 0.13 0.85 -0.75 4.63 4.66 2a1sA1 ASP 77 HB2 -0.20 0.22 0.11 -0.04 2.71 2.79 2a1sA1 ASP 77 HB3 -0.32 -0.19 0.21 -0.04 2.70 2.36 2a1sA1 TYR 78 H -0.03 0.27 0.05 -0.55 8.29 8.04 2a1sA1 TYR 78 HA -0.32 0.11 0.42 -0.75 4.56 4.02 2a1sA1 TYR 78 HB2 -0.06 -0.01 0.11 -0.04 3.06 3.06 2a1sA1 TYR 78 HB3 -0.03 0.05 0.00 -0.04 2.98 2.96 2a1sA1 TYR 78 HD2 0.06 0.04 0.01 -0.04 7.15 7.22 2a1sA1 TYR 78 HE2 0.15 0.02 -0.02 -0.04 6.85 6.96 2a1sA1 THR 79 H -0.05 0.02 -0.18 -0.55 8.28 7.53 2a1sA1 THR 79 HA -0.01 0.13 0.41 -0.75 4.39 4.16 2a1sA1 THR 79 HB -0.05 -0.13 0.14 -0.04 4.32 4.24 2a1sA1 THR 79 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 2a1sA1 ASP 80 H -0.11 0.03 -0.05 -0.55 8.40 7.72 2a1sA1 ASP 80 HA -0.06 0.11 0.39 -0.75 4.63 4.32 2a1sA1 ASP 80 HB2 -0.11 -0.00 -0.00 -0.04 2.71 2.55 2a1sA1 ASP 80 HB3 -0.06 0.05 0.06 -0.04 2.70 2.71 2a1sA1 SER 81 H -0.26 0.06 -0.80 -0.55 8.46 6.91 2a1sA1 SER 81 HA -0.35 0.01 0.24 -0.75 4.49 3.64 2a1sA1 SER 81 HB2 -0.05 0.04 -0.37 -0.04 3.95 3.52 2a1sA1 SER 81 HB3 -0.03 0.06 0.14 -0.04 3.93 4.06 2a1sA1 LYS 82 H -0.47 0.18 -0.03 -0.55 8.42 7.54 2a1sA1 LYS 82 HA 0.03 0.23 0.89 -0.75 4.32 4.70 2a1sA1 LYS 82 HB2 0.03 0.10 -0.21 -0.04 1.87 1.76 2a1sA1 LYS 82 HB3 -0.02 0.09 -0.32 -0.04 1.79 1.50 2a1sA1 LYS 82 HG2 -0.11 -0.12 -0.23 -0.04 1.46 0.96 2a1sA1 LYS 82 HG3 -0.09 -0.06 -0.27 -0.04 1.46 1.00 2a1sA1 LYS 82 HD2 -0.02 -0.06 -0.17 -0.04 1.69 1.39 2a1sA1 LYS 82 HD3 0.01 0.06 -0.24 -0.04 1.68 1.47 2a1sA1 LYS 82 HE2 -0.00 0.00 -0.11 -0.04 2.99 2.84 2a1sA1 LYS 82 HE3 -0.03 0.13 -0.12 -0.04 2.99 2.93 2a1sA1 TYR 83 H 0.28 0.70 0.31 -0.55 8.29 9.03 2a1sA1 TYR 83 HA 0.18 0.04 0.71 -0.75 4.56 4.74 2a1sA1 TYR 83 HB2 0.24 0.12 0.07 -0.04 3.06 3.44 2a1sA1 TYR 83 HB3 0.32 -0.01 -0.12 -0.04 2.98 3.13 2a1sA1 TYR 83 HD2 0.26 0.00 -0.17 -0.04 7.15 7.20 2a1sA1 TYR 83 HE2 0.18 0.00 -0.11 -0.04 6.85 6.88 2a1sA1 ILE 84 H 0.21 0.42 0.29 -0.55 8.25 8.61 2a1sA1 ILE 84 HA 0.03 0.42 0.95 -0.75 4.18 4.83 2a1sA1 ILE 84 HB 0.01 0.10 0.15 -0.04 1.89 2.11 2a1sA1 ILE 84 HG12 -0.00 0.08 -0.17 -0.04 1.49 1.36 2a1sA1 ILE 84 HG13 -0.02 0.01 -0.37 -0.04 1.21 0.79 2a1sA1 ILE 84 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2a1sA1 ILE 84 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.70 2a1sA1 THR 85 H -0.08 0.41 0.38 -0.55 8.28 8.44 2a1sA1 THR 85 HA -0.28 0.44 1.21 -0.75 4.39 5.01 2a1sA1 THR 85 HB -0.39 0.07 -0.06 -0.04 4.32 3.90 2a1sA1 THR 85 HG23 -0.51 -0.01 -0.29 -0.04 1.22 0.36 2a1sA1 LYS 86 H -0.24 0.44 0.36 -0.55 8.42 8.42 2a1sA1 LYS 86 HA -0.50 0.14 0.79 -0.75 4.32 4.00 2a1sA1 LYS 86 HB2 -0.20 -0.04 0.14 -0.04 1.87 1.73 2a1sA1 LYS 86 HB3 -0.77 0.07 0.08 -0.04 1.79 1.14 2a1sA1 LYS 86 HG2 -1.99 0.06 0.01 -0.04 1.46 -0.50 2a1sA1 LYS 86 HG3 -0.56 -0.09 -0.36 -0.04 1.46 0.41 2a1sA1 LYS 86 HD2 -0.19 0.01 -0.05 -0.04 1.69 1.42 2a1sA1 LYS 86 HD3 -0.18 0.02 0.00 -0.04 1.68 1.48 2a1sA1 LYS 86 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 2a1sA1 LYS 86 HE3 -0.63 0.02 -0.06 -0.04 2.99 2.29 2a1sA1 SER 87 H -0.33 0.28 0.20 -0.55 8.46 8.07 2a1sA1 SER 87 HA -0.07 0.33 1.13 -0.75 4.49 5.13 2a1sA1 SER 87 HB2 0.09 -0.05 0.05 -0.04 3.95 3.99 2a1sA1 SER 87 HB3 0.03 -0.04 -0.10 -0.04 3.93 3.78 2a1sA1 PHE 88 H 0.14 0.40 0.39 -0.55 8.34 8.72 2a1sA1 PHE 88 HA -0.14 0.52 1.02 -0.75 4.62 5.27 2a1sA1 PHE 88 HB2 -0.06 -0.13 0.07 -0.04 3.15 2.99 2a1sA1 PHE 88 HB3 -0.77 0.01 -0.08 -0.04 3.06 2.18 2a1sA1 PHE 88 HD2 -0.03 0.07 -0.11 -0.04 7.28 7.16 2a1sA1 PHE 88 HE2 0.08 -0.02 -0.15 -0.04 7.38 7.25 2a1sA1 PHE 88 HZ 0.21 0.03 -0.18 -0.04 7.32 7.34 2a1sA1 ASN 89 H -0.12 0.69 0.38 -0.55 8.53 8.94 2a1sA1 ASN 89 HA -0.08 0.16 0.87 -0.75 4.76 4.96 2a1sA1 ASN 89 HB2 -0.13 0.04 0.22 -0.04 2.88 2.97 2a1sA1 ASN 89 HB3 -0.53 -0.01 -0.01 -0.04 2.79 2.20 2a1sA1 ASN 89 HD21 0.04 -0.08 -0.11 -0.04 7.03 6.83 2a1sA1 ASN 89 HD22 -0.02 0.11 -0.07 -0.04 7.74 7.71 2a1sA1 PHE 90 H 0.09 0.68 0.28 -0.55 8.34 8.84 2a1sA1 PHE 90 HA -0.07 0.35 1.12 -0.75 4.62 5.27 2a1sA1 PHE 90 HB2 -0.57 -0.10 0.15 -0.04 3.15 2.59 2a1sA1 PHE 90 HB3 -0.54 0.05 0.02 -0.04 3.06 2.54 2a1sA1 PHE 90 HD2 0.19 0.07 -0.06 -0.04 7.28 7.44 2a1sA1 PHE 90 HE2 0.12 -0.01 -0.11 -0.04 7.38 7.34 2a1sA1 PHE 90 HZ -0.38 0.00 -0.10 -0.04 7.32 6.80 2a1sA1 TYR 91 H 0.18 0.51 0.34 -0.55 8.29 8.76 2a1sA1 TYR 91 HA 0.00 0.25 0.99 -0.75 4.56 5.05 2a1sA1 TYR 91 HB2 -0.07 0.02 0.19 -0.04 3.06 3.16 2a1sA1 TYR 91 HB3 -0.12 0.03 -0.21 -0.04 2.98 2.64 2a1sA1 TYR 91 HD2 -0.24 0.13 -0.07 -0.04 7.15 6.93 2a1sA1 TYR 91 HE2 -0.56 -0.05 -0.04 -0.04 6.85 6.16 2a1sA1 VAL 92 H 0.20 0.54 0.26 -0.55 8.24 8.69 2a1sA1 VAL 92 HA 0.17 0.13 1.12 -0.75 4.13 4.80 2a1sA1 VAL 92 HB 0.20 0.14 -0.08 -0.04 2.12 2.33 2a1sA1 VAL 92 HG13 -0.44 -0.03 -0.38 -0.04 0.97 0.08 2a1sA1 VAL 92 HG23 0.19 -0.04 -0.04 -0.04 0.95 1.02 2a1sA1 PHE 93 H 0.37 0.36 -0.09 -0.55 8.34 8.43 2a1sA1 PHE 93 HA 0.25 0.14 0.79 -0.75 4.62 5.04 2a1sA1 PHE 93 HB2 0.17 0.08 -0.13 -0.04 3.15 3.23 2a1sA1 PHE 93 HB3 0.15 -0.04 -0.06 -0.04 3.06 3.07 2a1sA1 PHE 93 HD2 0.19 -0.05 -0.08 -0.04 7.28 7.30 2a1sA1 PHE 93 HE2 0.25 -0.07 -0.01 -0.04 7.38 7.51 2a1sA1 PHE 93 HZ 0.37 -0.05 0.02 -0.04 7.32 7.62 2a1sA1 PRO 94 HA -0.39 0.05 0.90 -0.51 4.44 4.49 2a1sA1 PRO 94 HB2 -0.34 0.06 0.00 -0.04 2.28 1.95 2a1sA1 PRO 94 HB3 -0.71 0.06 0.09 -0.04 2.02 1.41 2a1sA1 PRO 94 HG2 -0.41 0.03 0.11 -0.04 2.03 1.71 2a1sA1 PRO 94 HG3 -0.15 0.02 0.03 -0.04 2.03 1.90 2a1sA1 PRO 94 HD2 -1.20 0.07 0.21 -0.04 3.68 2.72 2a1sA1 PRO 94 HD3 0.01 0.14 0.11 -0.04 3.65 3.87 2a1sA1 LYS 95 H -0.15 0.12 0.24 -0.55 8.42 8.07 2a1sA1 LYS 95 HA -0.12 0.09 0.63 -0.75 4.32 4.16 2a1sA1 LYS 95 HB2 0.08 -0.07 -0.04 -0.04 1.87 1.80 2a1sA1 LYS 95 HB3 0.14 0.11 -0.13 -0.04 1.79 1.87 2a1sA1 LYS 95 HG2 0.23 0.04 -0.37 -0.04 1.46 1.31 2a1sA1 LYS 95 HG3 0.07 0.03 0.05 -0.04 1.46 1.56 2a1sA1 LYS 95 HD2 0.21 0.00 -0.10 -0.04 1.69 1.77 2a1sA1 LYS 95 HD3 0.15 0.02 -0.04 -0.04 1.68 1.77 2a1sA1 LYS 95 HE2 0.08 -0.06 -0.09 -0.04 2.99 2.88 2a1sA1 LYS 95 HE3 0.08 0.02 -0.16 -0.04 2.99 2.90 2a1sA1 PRO 96 HA 0.03 0.01 -0.08 -0.51 4.44 3.89 2a1sA1 PRO 96 HB2 0.33 -0.00 0.15 -0.04 2.28 2.71 2a1sA1 PRO 96 HB3 0.13 0.02 0.17 -0.04 2.02 2.30 2a1sA1 PRO 96 HG2 0.43 0.12 0.05 -0.04 2.03 2.59 2a1sA1 PRO 96 HG3 0.16 0.08 0.19 -0.04 2.03 2.42 2a1sA1 PRO 96 HD2 -0.07 0.09 0.25 -0.04 3.68 3.91 2a1sA1 PRO 96 HD3 0.01 0.19 0.35 -0.04 3.65 4.17 2a1sA1 PHE 97 H 0.18 0.01 0.12 -0.55 8.34 8.10 2a1sA1 PHE 97 HA 0.01 -0.13 0.46 -0.75 4.62 4.21 2a1sA1 PHE 97 HB2 0.01 -0.02 0.03 -0.04 3.15 3.12 2a1sA1 PHE 97 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 2a1sA1 PHE 97 HD2 -0.00 -0.13 -0.15 -0.04 7.28 6.96 2a1sA1 PHE 97 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 2a1sA1 PHE 97 HZ -0.03 -0.03 0.00 -0.04 7.32 7.22 2a1sA1 ASN 98 H 0.05 -0.01 0.08 -0.55 8.53 8.11 2a1sA1 ASN 98 HA 0.01 0.02 0.32 -0.75 4.76 4.36 2a1sA1 ASN 98 HB2 0.09 0.02 -0.18 -0.04 2.88 2.78 2a1sA1 ASN 98 HB3 0.04 -0.13 0.13 -0.04 2.79 2.79 2a1sA1 ASN 98 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 2a1sA1 ASN 98 HD22 0.06 0.03 0.02 -0.04 7.74 7.81 2a1sA1 ARG 99 H 0.01 0.05 0.17 -0.55 8.46 8.14 2a1sA1 ARG 99 HA -0.04 0.18 0.45 -0.75 4.34 4.18 2a1sA1 ARG 99 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 2a1sA1 ARG 99 HB3 -0.01 0.04 0.07 -0.04 1.80 1.86 2a1sA1 ARG 99 HG2 -0.01 0.06 0.04 -0.04 1.67 1.72 2a1sA1 ARG 99 HG3 0.00 -0.08 0.08 -0.04 1.67 1.63 2a1sA1 ARG 99 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 2a1sA1 ARG 99 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 2a1sA1 SER 100 H 0.02 0.01 -0.10 -0.55 8.46 7.84 2a1sA1 SER 100 HA 0.01 0.05 0.36 -0.75 4.49 4.15 2a1sA1 SER 100 HB2 0.08 0.01 0.03 -0.04 3.95 4.03 2a1sA1 SER 100 HB3 0.06 0.03 0.10 -0.04 3.93 4.07 2a1sA1 SER 101 H -0.11 0.20 -0.68 -0.55 8.46 7.33 2a1sA1 SER 101 HA -0.08 0.03 0.54 -0.75 4.49 4.22 2a1sA1 SER 101 HB2 -0.73 0.27 0.21 -0.04 3.95 3.66 2a1sA1 SER 101 HB3 -0.51 0.06 0.04 -0.04 3.93 3.48 2a1sA1 PRO 102 HA -0.06 0.02 0.48 -0.51 4.44 4.37 2a1sA1 PRO 102 HB2 -0.05 -0.01 -0.07 -0.04 2.28 2.11 2a1sA1 PRO 102 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 2a1sA1 PRO 102 HG2 -0.07 0.03 0.10 -0.04 2.03 2.05 2a1sA1 PRO 102 HG3 0.00 -0.02 0.09 -0.04 2.03 2.06 2a1sA1 PRO 102 HD2 -0.14 0.13 0.21 -0.04 3.68 3.84 2a1sA1 PRO 102 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 2a1sA1 ASP 103 H -0.05 0.11 0.13 -0.55 8.40 8.04 2a1sA1 ASP 103 HA -0.08 0.17 0.72 -0.75 4.63 4.69 2a1sA1 ASP 103 HB2 -0.05 0.08 0.10 -0.04 2.71 2.80 2a1sA1 ASP 103 HB3 -0.03 -0.08 0.20 -0.04 2.70 2.75 2a1sA1 VAL 104 H -0.06 0.23 0.02 -0.55 8.24 7.88 2a1sA1 VAL 104 HA 0.01 0.00 0.25 -0.75 4.13 3.63 2a1sA1 VAL 104 HB 0.03 0.01 0.01 -0.04 2.12 2.12 2a1sA1 VAL 104 HG13 0.11 -0.00 -0.17 -0.04 0.97 0.86 2a1sA1 VAL 104 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.80 2a1sA1 LYS 105 H 0.04 0.18 0.20 -0.55 8.42 8.28 2a1sA1 LYS 105 HA -0.06 0.13 0.86 -0.75 4.32 4.50 2a1sA1 LYS 105 HB2 -0.02 -0.04 0.18 -0.04 1.87 1.95 2a1sA1 LYS 105 HB3 -0.07 -0.01 0.03 -0.04 1.79 1.70 2a1sA1 LYS 105 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.33 2a1sA1 LYS 105 HG3 -0.04 0.08 -0.04 -0.04 1.46 1.41 2a1sA1 LYS 105 HD2 -0.01 0.06 0.05 -0.04 1.69 1.74 2a1sA1 LYS 105 HD3 -0.02 -0.08 0.04 -0.04 1.68 1.57 2a1sA1 LYS 105 HE2 -0.03 -0.09 -0.01 -0.04 2.99 2.83 2a1sA1 LYS 105 HE3 -0.02 0.10 -0.06 -0.04 2.99 2.97 2a1sA1 PHE 106 H -0.50 0.17 0.12 -0.55 8.34 7.58 2a1sA1 PHE 106 HA -0.03 0.32 0.93 -0.75 4.62 5.08 2a1sA1 PHE 106 HB2 0.08 -0.03 0.09 -0.04 3.15 3.26 2a1sA1 PHE 106 HB3 0.07 0.03 -0.15 -0.04 3.06 2.97 2a1sA1 PHE 106 HD2 0.14 0.09 -0.21 -0.04 7.28 7.26 2a1sA1 PHE 106 HE2 0.37 0.01 -0.05 -0.04 7.38 7.67 2a1sA1 PHE 106 HZ 0.39 -0.02 -0.03 -0.04 7.32 7.62 2a1sA1 VAL 107 H 0.05 0.54 0.30 -0.55 8.24 8.58 2a1sA1 VAL 107 HA -0.08 0.14 0.77 -0.75 4.13 4.20 2a1sA1 VAL 107 HB -1.17 -0.05 -0.22 -0.04 2.12 0.64 2a1sA1 VAL 107 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.75 2a1sA1 VAL 107 HG23 -0.25 0.04 -0.18 -0.04 0.95 0.53 2a1sA1 CYS 108 H 0.15 0.23 0.19 -0.55 8.50 8.52 2a1sA1 CYS 108 HA 0.45 0.32 0.85 -0.75 4.58 5.45 2a1sA1 CYS 108 HB2 0.15 -0.03 0.08 -0.04 2.97 3.12 2a1sA1 CYS 108 HB3 0.21 -0.02 -0.04 -0.04 2.97 3.07 2a1sA1 GLN 109 H 0.18 0.80 0.45 -0.55 8.47 9.35 2a1sA1 GLN 109 HA 0.14 0.19 0.99 -0.75 4.36 4.93 2a1sA1 GLN 109 HB2 -0.19 0.01 0.20 -0.04 2.15 2.13 2a1sA1 GLN 109 HB3 -0.05 -0.17 0.25 -0.04 2.02 2.00 2a1sA1 GLN 109 HG2 0.02 -0.19 0.11 -0.04 2.40 2.29 2a1sA1 GLN 109 HG3 0.07 0.16 0.17 -0.04 2.39 2.75 2a1sA1 GLN 109 HE21 -0.04 0.07 0.06 -0.04 6.97 7.03 2a1sA1 GLN 109 HE22 -0.01 -0.04 0.08 -0.04 7.69 7.68 2a1sA1 SER 110 H 0.07 0.27 0.18 -0.55 8.46 8.43 2a1sA1 SER 110 HA 0.05 0.10 0.43 -0.75 4.49 4.32 2a1sA1 SER 110 HB2 0.04 -0.01 0.16 -0.04 3.95 4.10 2a1sA1 SER 110 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 2a1sA1 SER 111 H 0.03 0.10 -0.15 -0.55 8.46 7.90 2a1sA1 SER 111 HA 0.05 0.13 0.35 -0.75 4.49 4.26 2a1sA1 SER 111 HB2 0.01 0.07 0.05 -0.04 3.95 4.03 2a1sA1 SER 111 HB3 0.01 0.04 0.09 -0.04 3.93 4.04 2a1sA1 SER 112 H 0.03 0.11 -0.24 -0.55 8.46 7.81 2a1sA1 SER 112 HA 0.07 0.09 0.51 -0.75 4.49 4.41 2a1sA1 SER 112 HB2 0.02 0.16 -0.01 -0.04 3.95 4.08 2a1sA1 SER 112 HB3 0.02 0.11 -0.12 -0.04 3.93 3.90 2a1sA1 ILE 113 H 0.10 0.51 -0.04 -0.55 8.25 8.26 2a1sA1 ILE 113 HA 0.23 0.07 0.51 -0.75 4.18 4.24 2a1sA1 ILE 113 HB 0.07 0.04 0.11 -0.04 1.89 2.07 2a1sA1 ILE 113 HG12 0.27 -0.01 0.04 -0.04 1.49 1.75 2a1sA1 ILE 113 HG13 0.18 0.09 0.05 -0.04 1.21 1.49 2a1sA1 ILE 113 HG23 -0.15 -0.00 -0.13 -0.04 0.93 0.60 2a1sA1 ILE 113 HD13 0.14 -0.00 -0.02 -0.04 0.88 0.95 2a1sA1 ASP 114 H 0.10 0.45 -0.18 -0.55 8.40 8.22 2a1sA1 ASP 114 HA 0.09 0.06 0.44 -0.75 4.63 4.47 2a1sA1 ASP 114 HB2 0.06 0.13 0.15 -0.04 2.71 3.01 2a1sA1 ASP 114 HB3 0.09 0.03 0.07 -0.04 2.70 2.86 2a1sA1 PHE 115 H 0.23 0.38 -0.18 -0.55 8.34 8.22 2a1sA1 PHE 115 HA 0.03 0.04 0.38 -0.75 4.62 4.32 2a1sA1 PHE 115 HB2 0.00 0.04 0.16 -0.04 3.15 3.31 2a1sA1 PHE 115 HB3 -0.00 0.07 0.16 -0.04 3.06 3.24 2a1sA1 PHE 115 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.19 2a1sA1 PHE 115 HE2 -0.06 -0.01 -0.04 -0.04 7.38 7.23 2a1sA1 PHE 115 HZ -0.13 -0.01 -0.03 -0.04 7.32 7.11 2a1sA1 LEU 116 H 0.15 0.42 -0.28 -0.55 8.37 8.11 2a1sA1 LEU 116 HA -0.18 0.04 0.40 -0.75 4.35 3.86 2a1sA1 LEU 116 HB2 0.15 0.11 0.10 -0.04 1.64 1.96 2a1sA1 LEU 116 HB3 -0.46 -0.08 -0.02 -0.04 1.64 1.04 2a1sA1 LEU 116 HG 0.09 0.12 0.09 -0.04 1.64 1.91 2a1sA1 LEU 116 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 2a1sA1 LEU 116 HD23 -0.14 -0.03 -0.02 -0.04 0.89 0.67 2a1sA1 ALA 117 H 0.20 0.47 -0.21 -0.55 8.40 8.31 2a1sA1 ALA 117 HA 0.26 0.04 0.60 -0.75 4.34 4.48 2a1sA1 ALA 117 HB3 0.17 0.05 0.15 -0.04 1.41 1.74 2a1sA1 SER 118 H -0.04 0.47 -0.20 -0.55 8.46 8.14 2a1sA1 SER 118 HA -0.01 0.03 0.41 -0.75 4.49 4.16 2a1sA1 SER 118 HB2 -0.02 -0.07 0.14 -0.04 3.95 3.96 2a1sA1 SER 118 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 2a1sA1 GLN 119 H -0.11 0.21 -0.74 -0.55 8.47 7.28 2a1sA1 GLN 119 HA -0.08 0.17 0.88 -0.75 4.36 4.57 2a1sA1 GLN 119 HB2 -0.11 0.06 0.10 -0.04 2.15 2.15 2a1sA1 GLN 119 HB3 -0.06 -0.07 0.19 -0.04 2.02 2.04 2a1sA1 GLN 119 HG2 -0.57 0.17 -0.14 -0.04 2.40 1.82 2a1sA1 GLN 119 HG3 -0.56 -0.08 -0.02 -0.04 2.39 1.68 2a1sA1 GLN 119 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.85 2a1sA1 GLN 119 HE22 -0.24 -0.01 -0.26 -0.04 7.69 7.15 2a1sA1 GLY 120 H -0.00 0.40 -0.12 -0.55 8.43 8.15 2a1sA1 GLY 120 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 2a1sA1 GLY 120 HA3 -0.03 0.06 0.34 -0.51 4.01 3.87 2a1sA1 PHE 121 H 0.07 0.36 -0.10 -0.55 8.34 8.11 2a1sA1 PHE 121 HA -0.18 -0.00 0.37 -0.75 4.62 4.05 2a1sA1 PHE 121 HB2 -0.23 0.12 0.06 -0.04 3.15 3.06 2a1sA1 PHE 121 HB3 -0.55 -0.06 -0.15 -0.04 3.06 2.26 2a1sA1 PHE 121 HD2 -1.21 -0.03 -0.23 -0.04 7.28 5.77 2a1sA1 PHE 121 HE2 -0.55 -0.05 -0.13 -0.04 7.38 6.61 2a1sA1 PHE 121 HZ -0.68 0.05 -0.17 -0.04 7.32 6.48 2a1sA1 ASP 122 H -0.71 0.16 0.15 -0.55 8.40 7.44 2a1sA1 ASP 122 HA -0.20 0.18 0.89 -0.75 4.63 4.74 2a1sA1 ASP 122 HB2 -0.27 0.19 0.10 -0.04 2.71 2.69 2a1sA1 ASP 122 HB3 -0.51 -0.03 0.23 -0.04 2.70 2.35 2a1sA1 PHE 123 H 0.02 0.36 0.06 -0.55 8.34 8.23 2a1sA1 PHE 123 HA -0.14 0.08 0.34 -0.75 4.62 4.15 2a1sA1 PHE 123 HB2 0.12 0.04 0.03 -0.04 3.15 3.30 2a1sA1 PHE 123 HB3 0.22 0.02 0.06 -0.04 3.06 3.32 2a1sA1 PHE 123 HD2 0.03 0.01 0.01 -0.04 7.28 7.28 2a1sA1 PHE 123 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2a1sA1 PHE 123 HZ -0.04 0.06 -0.00 -0.04 7.32 7.29 2a1sA1 ASN 124 H -0.04 0.10 -0.35 -0.55 8.53 7.69 2a1sA1 ASN 124 HA 0.03 0.12 0.61 -0.75 4.76 4.76 2a1sA1 ASN 124 HB2 -0.08 -0.00 -0.01 -0.04 2.88 2.75 2a1sA1 ASN 124 HB3 -0.06 0.07 -0.06 -0.04 2.79 2.70 2a1sA1 ASN 124 HD21 0.02 0.03 -0.03 -0.04 7.03 7.02 2a1sA1 ASN 124 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 2a1sA1 LYS 125 H -0.39 0.35 -0.25 -0.55 8.42 7.58 2a1sA1 LYS 125 HA -0.32 0.11 0.45 -0.75 4.32 3.81 2a1sA1 LYS 125 HB2 -1.13 0.16 0.14 -0.04 1.87 1.00 2a1sA1 LYS 125 HB3 -1.48 0.02 -0.01 -0.04 1.79 0.27 2a1sA1 LYS 125 HG2 -0.45 0.03 -0.02 -0.04 1.46 0.98 2a1sA1 LYS 125 HG3 -0.42 -0.07 -0.05 -0.04 1.46 0.88 2a1sA1 LYS 125 HD2 -0.64 -0.03 0.04 -0.04 1.69 1.02 2a1sA1 LYS 125 HD3 -0.94 0.00 -0.03 -0.04 1.68 0.67 2a1sA1 LYS 125 HE2 -0.24 0.02 -0.04 -0.04 2.99 2.69 2a1sA1 LYS 125 HE3 -0.25 -0.01 -0.02 -0.04 2.99 2.67 2a1sA1 VAL 126 H -0.40 0.12 -0.28 -0.55 8.24 7.12 2a1sA1 VAL 126 HA -0.07 0.11 0.54 -0.75 4.13 3.95 2a1sA1 VAL 126 HB -0.90 0.02 0.11 -0.04 2.12 1.31 2a1sA1 VAL 126 HG13 -0.31 0.03 -0.15 -0.04 0.97 0.49 2a1sA1 VAL 126 HG23 -0.30 0.02 -0.03 -0.04 0.95 0.60 2a1sA1 PHE 127 H -0.29 0.52 -0.00 -0.55 8.34 8.01 2a1sA1 PHE 127 HA -0.67 0.17 0.29 -0.75 4.62 3.66 2a1sA1 PHE 127 HB2 -0.07 0.01 0.07 -0.04 3.15 3.12 2a1sA1 PHE 127 HB3 -0.20 0.00 0.07 -0.04 3.06 2.90 2a1sA1 PHE 127 HD2 -0.42 0.03 -0.07 -0.04 7.28 6.79 2a1sA1 PHE 127 HE2 0.27 -0.01 -0.03 -0.04 7.38 7.57 2a1sA1 PHE 127 HZ 0.51 -0.03 -0.02 -0.04 7.32 7.74 2a1sA1 ARG 128 H -0.04 0.30 -0.26 -0.55 8.46 7.90 2a1sA1 ARG 128 HA 0.02 0.20 0.90 -0.75 4.34 4.71 2a1sA1 ARG 128 HB2 -0.01 0.04 0.16 -0.04 1.90 2.05 2a1sA1 ARG 128 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.69 2a1sA1 ARG 128 HG2 0.03 0.07 0.01 -0.04 1.67 1.73 2a1sA1 ARG 128 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.54 2a1sA1 ARG 128 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 2a1sA1 ARG 128 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2a1sA1 ASN 129 H -0.03 0.13 -0.33 -0.55 8.53 7.75 2a1sA1 ASN 129 HA 0.03 0.09 0.44 -0.75 4.76 4.57 2a1sA1 ASN 129 HB2 -0.02 0.11 -0.29 -0.04 2.88 2.64 2a1sA1 ASN 129 HB3 -0.06 -0.03 0.09 -0.04 2.79 2.74 2a1sA1 ASN 129 HD21 0.02 -0.08 0.05 -0.04 7.03 6.98 2a1sA1 ASN 129 HD22 0.01 0.13 0.08 -0.04 7.74 7.92 2a1sA1 GLY 130 H 0.08 0.19 -0.00 -0.55 8.43 8.15 2a1sA1 GLY 130 HA2 0.08 0.17 0.88 -0.51 4.01 4.63 2a1sA1 GLY 130 HA3 0.15 0.12 0.30 -0.51 4.01 4.08 2a1sA1 ILE 131 H 0.08 0.82 0.54 -0.55 8.25 9.14 2a1sA1 ILE 131 HA 0.00 0.01 0.57 -0.75 4.18 4.02 2a1sA1 ILE 131 HB -0.13 0.00 0.21 -0.04 1.89 1.93 2a1sA1 ILE 131 HG12 -0.14 -0.07 -0.19 -0.04 1.49 1.05 2a1sA1 ILE 131 HG13 0.02 -0.08 0.19 -0.04 1.21 1.30 2a1sA1 ILE 131 HG23 -0.62 0.05 -0.01 -0.04 0.93 0.31 2a1sA1 ILE 131 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 2a1sA1 PRO 132 HA 0.13 0.42 0.69 -0.51 4.44 5.17 2a1sA1 PRO 132 HB2 0.09 0.09 0.23 -0.04 2.28 2.65 2a1sA1 PRO 132 HB3 0.08 -0.02 0.28 -0.04 2.02 2.32 2a1sA1 PRO 132 HG2 0.07 0.20 0.17 -0.04 2.03 2.43 2a1sA1 PRO 132 HG3 0.09 -0.04 0.16 -0.04 2.03 2.20 2a1sA1 PRO 132 HD2 0.01 -0.05 0.35 -0.04 3.68 3.96 2a1sA1 PRO 132 HD3 0.09 0.24 0.38 -0.04 3.65 4.32 2a1sA1 TYR 133 H -0.09 0.20 0.27 -0.55 8.29 8.12 2a1sA1 TYR 133 HA 0.09 0.19 0.35 -0.75 4.56 4.43 2a1sA1 TYR 133 HB2 0.30 -0.02 0.01 -0.04 3.06 3.31 2a1sA1 TYR 133 HB3 0.23 0.00 -0.14 -0.04 2.98 3.03 2a1sA1 TYR 133 HD2 0.17 0.15 -0.36 -0.04 7.15 7.07 2a1sA1 TYR 133 HE2 0.01 -0.00 -0.27 -0.04 6.85 6.54 2a1sA1 LEU 134 H 0.23 0.33 0.27 -0.55 8.37 8.65 2a1sA1 LEU 134 HA 0.10 0.11 0.86 -0.75 4.35 4.67 2a1sA1 LEU 134 HB2 0.05 -0.10 -0.01 -0.04 1.64 1.54 2a1sA1 LEU 134 HB3 0.04 -0.01 -0.18 -0.04 1.64 1.45 2a1sA1 LEU 134 HG 0.09 0.15 -0.64 -0.04 1.64 1.19 2a1sA1 LEU 134 HD13 -0.28 -0.01 -0.26 -0.04 0.93 0.33 2a1sA1 LEU 134 HD23 0.27 0.02 0.03 -0.04 0.89 1.17 2a1sA1 ASN 135 H 0.09 0.10 0.08 -0.55 8.53 8.26 2a1sA1 ASN 135 HA 0.13 0.18 0.31 -0.75 4.76 4.62 2a1sA1 ASN 135 HB2 -0.01 0.16 -0.38 -0.04 2.88 2.61 2a1sA1 ASN 135 HB3 0.04 0.26 -0.26 -0.04 2.79 2.79 2a1sA1 ASN 135 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.95 2a1sA1 ASN 135 HD22 -0.04 0.20 0.01 -0.04 7.74 7.87 2a1sA1 GLN 136 H -0.06 0.55 0.19 -0.55 8.47 8.60 2a1sA1 GLN 136 HA -0.07 0.04 0.41 -0.75 4.36 3.98 2a1sA1 GLN 136 HB2 -0.41 0.27 0.22 -0.04 2.15 2.18 2a1sA1 GLN 136 HB3 -0.22 -0.09 0.10 -0.04 2.02 1.76 2a1sA1 GLN 136 HG2 -0.32 -0.01 -0.00 -0.04 2.40 2.03 2a1sA1 GLN 136 HG3 -0.16 -0.05 -0.01 -0.04 2.39 2.14 2a1sA1 GLN 136 HE21 -0.05 0.04 0.01 -0.04 6.97 6.92 2a1sA1 GLN 136 HE22 -0.27 -0.02 -0.00 -0.04 7.69 7.36 2a1sA1 GLU 137 H -0.09 0.17 -0.11 -0.55 8.60 8.03 2a1sA1 GLU 137 HA -0.05 0.06 0.29 -0.75 4.29 3.84 2a1sA1 GLU 137 HB2 -0.06 0.01 0.12 -0.04 2.09 2.13 2a1sA1 GLU 137 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.94 2a1sA1 GLU 137 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.26 2a1sA1 GLU 137 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.29 2a1sA1 GLU 138 H -0.01 0.10 -0.15 -0.55 8.60 8.00 2a1sA1 GLU 138 HA 0.02 0.05 0.40 -0.75 4.29 4.00 2a1sA1 GLU 138 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 2a1sA1 GLU 138 HB3 0.10 0.06 0.04 -0.04 1.99 2.15 2a1sA1 GLU 138 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 2a1sA1 GLU 138 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 2a1sA1 GLU 139 H -0.01 0.50 -0.43 -0.55 8.60 8.11 2a1sA1 GLU 139 HA -0.08 0.06 0.52 -0.75 4.29 4.03 2a1sA1 GLU 139 HB2 0.01 0.00 -0.08 -0.04 2.09 1.98 2a1sA1 GLU 139 HB3 -0.01 0.13 0.06 -0.04 1.99 2.13 2a1sA1 GLU 139 HG2 -0.03 0.01 -0.38 -0.04 2.34 1.91 2a1sA1 GLU 139 HG3 -0.04 -0.04 -0.12 -0.04 2.34 2.10 2a1sA1 ARG 140 H -0.04 0.66 0.11 -0.55 8.46 8.65 2a1sA1 ARG 140 HA -0.03 -0.01 0.38 -0.75 4.34 3.92 2a1sA1 ARG 140 HB2 -0.05 0.01 0.10 -0.04 1.90 1.93 2a1sA1 ARG 140 HB3 -0.04 0.10 0.13 -0.04 1.80 1.95 2a1sA1 ARG 140 HG2 -0.02 0.01 -0.15 -0.04 1.67 1.47 2a1sA1 ARG 140 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 2a1sA1 ARG 140 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.09 2a1sA1 ARG 140 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 2a1sA1 GLN 141 H -0.03 0.31 -0.64 -0.55 8.47 7.57 2a1sA1 GLN 141 HA -0.01 0.01 0.35 -0.75 4.36 3.95 2a1sA1 GLN 141 HB2 -0.00 0.10 0.04 -0.04 2.15 2.25 2a1sA1 GLN 141 HB3 0.00 0.09 0.10 -0.04 2.02 2.18 2a1sA1 GLN 141 HG2 0.03 0.03 -0.13 -0.04 2.40 2.29 2a1sA1 GLN 141 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.29 2a1sA1 GLN 141 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 2a1sA1 GLN 141 HE22 0.05 0.06 -0.02 -0.04 7.69 7.73 2a1sA1 LEU 142 H -0.07 0.46 -0.02 -0.55 8.37 8.20 2a1sA1 LEU 142 HA -0.05 0.04 0.46 -0.75 4.35 4.04 2a1sA1 LEU 142 HB2 -0.26 0.09 0.19 -0.04 1.64 1.62 2a1sA1 LEU 142 HB3 -0.25 0.04 0.09 -0.04 1.64 1.48 2a1sA1 LEU 142 HG -0.20 -0.05 0.17 -0.04 1.64 1.51 2a1sA1 LEU 142 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2a1sA1 LEU 142 HD23 -1.01 -0.01 0.01 -0.04 0.89 -0.16 2a1sA1 ARG 143 H -0.04 0.23 -1.10 -0.55 8.46 6.99 2a1sA1 ARG 143 HA -0.03 0.07 0.75 -0.75 4.34 4.38 2a1sA1 ARG 143 HB2 -0.03 0.17 0.01 -0.04 1.90 2.01 2a1sA1 ARG 143 HB3 -0.02 -0.11 0.16 -0.04 1.80 1.79 2a1sA1 ARG 143 HG2 -0.05 0.00 -0.19 -0.04 1.67 1.39 2a1sA1 ARG 143 HG3 -0.04 0.07 -0.21 -0.04 1.67 1.45 2a1sA1 ARG 143 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2a1sA1 ARG 143 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2a1sA1 GLU 144 H -0.01 0.34 -0.48 -0.55 8.60 7.90 2a1sA1 GLU 144 HA 0.00 0.10 0.50 -0.75 4.29 4.15 2a1sA1 GLU 144 HB2 -0.00 0.21 0.06 -0.04 2.09 2.32 2a1sA1 GLU 144 HB3 0.00 -0.10 0.06 -0.04 1.99 1.91 2a1sA1 GLU 144 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 2a1sA1 GLU 144 HG3 -0.01 0.18 -0.52 -0.04 2.34 1.95 2a1sA1 PRO 170 HA -0.09 -0.05 0.16 -0.51 4.44 3.95 2a1sA1 PRO 170 HB2 -0.09 -0.08 -0.07 -0.04 2.28 2.00 2a1sA1 PRO 170 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 2a1sA1 PRO 170 HG2 -0.03 -0.02 -0.02 -0.04 2.03 1.92 2a1sA1 PRO 170 HG3 -0.00 -0.01 0.01 -0.04 2.03 1.98 2a1sA1 PRO 170 HD2 0.01 0.01 0.04 -0.04 3.68 3.70 2a1sA1 PRO 170 HD3 0.04 -0.00 0.03 -0.04 3.65 3.67 2a1sA1 VAL 171 H -0.34 0.12 -0.06 -0.55 8.24 7.41 2a1sA1 VAL 171 HA -0.37 0.19 0.60 -0.75 4.13 3.80 2a1sA1 VAL 171 HB -0.55 -0.05 0.11 -0.04 2.12 1.59 2a1sA1 VAL 171 HG13 -1.16 0.03 -0.07 -0.04 0.97 -0.27 2a1sA1 VAL 171 HG23 -1.38 -0.01 0.06 -0.04 0.95 -0.42 2a1sA1 THR 172 H -0.14 0.24 -0.10 -0.55 8.28 7.72 2a1sA1 THR 172 HA -0.10 0.18 0.80 -0.75 4.39 4.52 2a1sA1 THR 172 HB -0.04 -0.01 0.15 -0.04 4.32 4.38 2a1sA1 THR 172 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 2a1sA1 ILE 173 H -0.08 0.22 -0.08 -0.55 8.25 7.75 2a1sA1 ILE 173 HA -0.05 0.18 0.71 -0.75 4.18 4.26 2a1sA1 ILE 173 HB -0.06 -0.00 0.07 -0.04 1.89 1.85 2a1sA1 ILE 173 HG12 -0.11 0.05 -0.10 -0.04 1.49 1.29 2a1sA1 ILE 173 HG13 -0.13 -0.03 -0.18 -0.04 1.21 0.83 2a1sA1 ILE 173 HG23 -0.04 0.00 -0.26 -0.04 0.93 0.60 2a1sA1 ILE 173 HD13 -0.08 0.01 -0.05 -0.04 0.88 0.71 2a1sA1 PRO 174 HA 0.02 0.09 0.29 -0.51 4.44 4.33 2a1sA1 PRO 174 HB2 0.07 -0.08 -0.00 -0.04 2.28 2.22 2a1sA1 PRO 174 HB3 0.07 0.11 0.09 -0.04 2.02 2.24 2a1sA1 PRO 174 HG2 0.14 -0.07 0.03 -0.04 2.03 2.09 2a1sA1 PRO 174 HG3 0.29 0.10 0.06 -0.04 2.03 2.45 2a1sA1 PRO 174 HD2 -0.02 0.06 0.18 -0.04 3.68 3.87 2a1sA1 PRO 174 HD3 0.07 0.34 0.25 -0.04 3.65 4.26 2a1sA1 GLU 175 H 0.01 0.18 0.18 -0.55 8.60 8.43 2a1sA1 GLU 175 HA 0.01 0.11 0.29 -0.75 4.29 3.95 2a1sA1 GLU 175 HB2 0.01 0.05 0.18 -0.04 2.09 2.29 2a1sA1 GLU 175 HB3 0.01 -0.00 0.13 -0.04 1.99 2.08 2a1sA1 GLU 175 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 2a1sA1 GLU 175 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 2a1sA1 ASP 176 H 0.03 0.09 -0.21 -0.55 8.40 7.76 2a1sA1 ASP 176 HA 0.02 0.12 0.42 -0.75 4.63 4.43 2a1sA1 ASP 176 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 2a1sA1 ASP 176 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 2a1sA1 GLN 177 H 0.02 0.54 -0.36 -0.55 8.47 8.13 2a1sA1 GLN 177 HA 0.03 0.16 0.85 -0.75 4.36 4.64 2a1sA1 GLN 177 HB2 -0.02 0.14 -0.03 -0.04 2.15 2.19 2a1sA1 GLN 177 HB3 -0.04 -0.06 0.08 -0.04 2.02 1.96 2a1sA1 GLN 177 HG2 0.07 -0.05 -0.21 -0.04 2.40 2.17 2a1sA1 GLN 177 HG3 -0.14 0.01 -0.07 -0.04 2.39 2.15 2a1sA1 GLN 177 HE21 -0.07 0.02 -0.03 -0.04 6.97 6.84 2a1sA1 GLN 177 HE22 0.04 -0.05 -0.18 -0.04 7.69 7.47 2a1sA1 LYS 178 H 0.02 0.36 -0.07 -0.55 8.42 8.17 2a1sA1 LYS 178 HA 0.01 0.06 0.34 -0.75 4.32 3.97 2a1sA1 LYS 178 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 2a1sA1 LYS 178 HB3 0.02 -0.02 0.13 -0.04 1.79 1.87 2a1sA1 LYS 178 HG2 0.00 0.02 0.00 -0.04 1.46 1.44 2a1sA1 LYS 178 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 2a1sA1 LYS 178 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2a1sA1 LYS 178 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.58 2a1sA1 LYS 178 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.82 2a1sA1 LYS 178 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2a1sA1 LYS 179 H 0.04 0.20 -0.14 -0.55 8.42 7.97 2a1sA1 LYS 179 HA 0.02 0.09 0.40 -0.75 4.32 4.08 2a1sA1 LYS 179 HB2 0.05 0.03 -0.02 -0.04 1.87 1.89 2a1sA1 LYS 179 HB3 0.03 0.04 0.04 -0.04 1.79 1.85 2a1sA1 LYS 179 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2a1sA1 LYS 179 HG3 0.02 0.05 0.01 -0.04 1.46 1.49 2a1sA1 LYS 179 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2a1sA1 LYS 179 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2a1sA1 LYS 179 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2a1sA1 LYS 179 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2a1sA1 PHE 180 H 0.17 0.15 -0.49 -0.55 8.34 7.62 2a1sA1 PHE 180 HA -0.02 0.11 0.56 -0.75 4.62 4.52 2a1sA1 PHE 180 HB2 -0.02 0.01 0.08 -0.04 3.15 3.17 2a1sA1 PHE 180 HB3 -0.04 0.12 0.16 -0.04 3.06 3.26 2a1sA1 PHE 180 HD2 -0.05 0.03 -0.10 -0.04 7.28 7.12 2a1sA1 PHE 180 HE2 -0.05 0.03 -0.08 -0.04 7.38 7.24 2a1sA1 PHE 180 HZ -0.04 0.03 -0.07 -0.04 7.32 7.21 2a1sA1 ILE 181 H 0.14 0.58 0.04 -0.55 8.25 8.46 2a1sA1 ILE 181 HA -0.09 0.06 0.41 -0.75 4.18 3.81 2a1sA1 ILE 181 HB 0.03 0.10 0.09 -0.04 1.89 2.07 2a1sA1 ILE 181 HG12 -0.03 0.09 -0.10 -0.04 1.49 1.41 2a1sA1 ILE 181 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.10 2a1sA1 ILE 181 HG23 -0.05 0.01 -0.17 -0.04 0.93 0.67 2a1sA1 ILE 181 HD13 0.15 -0.03 -0.10 -0.04 0.88 0.87 2a1sA1 ASP 182 H -0.02 0.44 -0.20 -0.55 8.40 8.07 2a1sA1 ASP 182 HA -0.03 0.06 0.47 -0.75 4.63 4.37 2a1sA1 ASP 182 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 2a1sA1 ASP 182 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.64 2a1sA1 GLN 183 H -0.08 0.42 -0.24 -0.55 8.47 8.03 2a1sA1 GLN 183 HA -0.06 0.04 0.53 -0.75 4.36 4.12 2a1sA1 GLN 183 HB2 -0.14 0.16 0.17 -0.04 2.15 2.29 2a1sA1 GLN 183 HB3 -0.12 -0.04 0.03 -0.04 2.02 1.86 2a1sA1 GLN 183 HG2 -0.04 -0.03 0.07 -0.04 2.40 2.35 2a1sA1 GLN 183 HG3 -0.03 -0.04 0.06 -0.04 2.39 2.34 2a1sA1 GLN 183 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 2a1sA1 GLN 183 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 2a1sA1 VAL 184 H -0.19 0.24 -0.57 -0.55 8.24 7.17 2a1sA1 VAL 184 HA -0.15 0.05 0.65 -0.75 4.13 3.92 2a1sA1 VAL 184 HB -0.19 0.15 0.16 -0.04 2.12 2.20 2a1sA1 VAL 184 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.68 2a1sA1 VAL 184 HG23 -0.51 0.05 -0.01 -0.04 0.95 0.44 2a1sA1 VAL 185 H -0.07 0.44 -0.03 -0.55 8.24 8.04 2a1sA1 VAL 185 HA 0.02 0.04 0.42 -0.75 4.13 3.86 2a1sA1 VAL 185 HB -0.05 0.09 0.15 -0.04 2.12 2.26 2a1sA1 VAL 185 HG13 0.01 0.08 -0.02 -0.04 0.97 0.99 2a1sA1 VAL 185 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.85 2a1sA1 GLU 186 H -0.02 0.33 -0.37 -0.55 8.60 8.00 2a1sA1 GLU 186 HA 0.02 0.05 0.43 -0.75 4.29 4.04 2a1sA1 GLU 186 HB2 -0.03 0.10 0.15 -0.04 2.09 2.27 2a1sA1 GLU 186 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 2a1sA1 GLU 186 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2a1sA1 GLU 186 HG3 -0.01 0.18 0.04 -0.04 2.34 2.51 2a1sA1 LYS 187 H -0.03 0.43 -0.11 -0.55 8.42 8.15 2a1sA1 LYS 187 HA -0.02 0.02 0.25 -0.75 4.32 3.82 2a1sA1 LYS 187 HB2 -0.05 0.07 0.12 -0.04 1.87 1.97 2a1sA1 LYS 187 HB3 -0.03 -0.03 -0.07 -0.04 1.79 1.62 2a1sA1 LYS 187 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 2a1sA1 LYS 187 HG3 -0.06 0.14 0.12 -0.04 1.46 1.62 2a1sA1 LYS 187 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 2a1sA1 LYS 187 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 2a1sA1 LYS 187 HE2 -0.07 -0.05 0.02 -0.04 2.99 2.85 2a1sA1 LYS 187 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 2a1sA1 ILE 188 H 0.03 0.28 -0.63 -0.55 8.25 7.39 2a1sA1 ILE 188 HA 0.01 0.06 0.45 -0.75 4.18 3.95 2a1sA1 ILE 188 HB 0.28 0.10 0.01 -0.04 1.89 2.24 2a1sA1 ILE 188 HG12 0.04 -0.09 -0.09 -0.04 1.49 1.31 2a1sA1 ILE 188 HG13 0.03 0.03 -0.05 -0.04 1.21 1.18 2a1sA1 ILE 188 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.83 2a1sA1 ILE 188 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.79 2a1sA1 GLU 189 H 0.06 0.45 -0.04 -0.55 8.60 8.52 2a1sA1 GLU 189 HA -0.11 0.01 0.59 -0.75 4.29 4.04 2a1sA1 GLU 189 HB2 0.09 0.24 0.24 -0.04 2.09 2.62 2a1sA1 GLU 189 HB3 0.02 0.01 0.09 -0.04 1.99 2.06 2a1sA1 GLU 189 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 2a1sA1 GLU 189 HG3 -0.03 -0.06 0.09 -0.04 2.34 2.30 2a1sA1 ASP 190 H -0.01 0.62 -0.19 -0.55 8.40 8.27 2a1sA1 ASP 190 HA -0.02 0.05 0.40 -0.75 4.63 4.31 2a1sA1 ASP 190 HB2 -0.01 0.06 -0.05 -0.04 2.71 2.67 2a1sA1 ASP 190 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 2a1sA1 LEU 191 H -0.04 0.11 -0.88 -0.55 8.37 7.02 2a1sA1 LEU 191 HA -0.02 0.16 0.67 -0.75 4.35 4.40 2a1sA1 LEU 191 HB2 -0.02 0.03 -0.04 -0.04 1.64 1.57 2a1sA1 LEU 191 HB3 -0.03 0.08 0.04 -0.04 1.64 1.69 2a1sA1 LEU 191 HG -0.02 0.04 -0.15 -0.04 1.64 1.46 2a1sA1 LEU 191 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 2a1sA1 LEU 191 HD23 -0.01 -0.03 -0.18 -0.04 0.89 0.63 2a1sA1 LEU 192 H -0.07 0.18 -0.00 -0.55 8.37 7.93 2a1sA1 LEU 192 HA -0.08 0.08 0.29 -0.75 4.35 3.88 2a1sA1 LEU 192 HB2 -0.21 0.17 0.19 -0.04 1.64 1.75 2a1sA1 LEU 192 HB3 -0.14 -0.04 0.16 -0.04 1.64 1.58 2a1sA1 LEU 192 HG -0.17 0.02 -0.00 -0.04 1.64 1.45 2a1sA1 LEU 192 HD13 -0.53 -0.01 -0.04 -0.04 0.93 0.31 2a1sA1 LEU 192 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.61 2a1sA1 GLN 193 H -0.06 0.25 -0.03 -0.55 8.47 8.08 2a1sA1 GLN 193 HA -0.04 0.14 0.63 -0.75 4.36 4.34 2a1sA1 GLN 193 HB2 -0.03 0.04 0.08 -0.04 2.15 2.19 2a1sA1 GLN 193 HB3 -0.03 -0.04 0.17 -0.04 2.02 2.09 2a1sA1 GLN 193 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.32 2a1sA1 GLN 193 HG3 -0.05 0.03 -0.10 -0.04 2.39 2.23 2a1sA1 GLN 193 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2a1sA1 GLN 193 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.60 2a1sA1 SER 194 H -0.03 0.47 -0.79 -0.55 8.46 7.57 2a1sA1 SER 194 HA -0.02 0.06 0.83 -0.75 4.49 4.61 2a1sA1 SER 194 HB2 -0.02 -0.07 -0.31 -0.04 3.95 3.52 2a1sA1 SER 194 HB3 -0.02 0.06 -0.21 -0.04 3.93 3.71 2a1sA1 GLU 195 H -0.01 0.05 0.09 -0.55 8.60 8.19 2a1sA1 GLU 195 HA -0.01 0.11 0.37 -0.75 4.29 4.01 2a1sA1 GLU 195 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 2a1sA1 GLU 195 HB3 -0.01 -0.13 0.11 -0.04 1.99 1.93 2a1sA1 GLU 195 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2a1sA1 GLU 195 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2a1sA1 GLU 196 H -0.01 0.05 0.13 -0.55 8.60 8.23 2a1sA1 GLU 196 HA -0.00 -0.03 0.34 -0.75 4.29 3.84 2a1sA1 GLU 196 HB2 -0.00 -0.02 -0.03 -0.04 2.09 1.99 2a1sA1 GLU 196 HB3 -0.00 0.09 0.42 -0.04 1.99 2.46 2a1sA1 GLU 196 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 2a1sA1 GLU 196 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.36 2a1sA1 ASN 197 H -0.00 0.03 0.05 -0.55 8.53 8.06 2a1sA1 ASN 197 HA -0.00 0.23 0.48 -0.75 4.76 4.71 2a1sA1 ASN 197 HB2 -0.00 -0.10 0.23 -0.04 2.88 2.96 2a1sA1 ASN 197 HB3 -0.01 0.07 0.11 -0.04 2.79 2.93 2a1sA1 ASN 197 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.98 2a1sA1 ASN 197 HD22 -0.01 -0.12 0.10 -0.04 7.74 7.67 2a1sA1 LYS 198 H 0.00 0.29 0.14 -0.55 8.42 8.30 2a1sA1 LYS 198 HA 0.01 0.16 0.94 -0.75 4.32 4.68 2a1sA1 LYS 198 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.77 2a1sA1 LYS 198 HB3 0.01 -0.05 0.17 -0.04 1.79 1.88 2a1sA1 LYS 198 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 2a1sA1 LYS 198 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2a1sA1 LYS 198 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2a1sA1 LYS 198 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 2a1sA1 LYS 198 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2a1sA1 LYS 198 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2a1sA1 ASN 199 H 0.01 0.21 0.24 -0.55 8.53 8.45 2a1sA1 ASN 199 HA 0.02 0.11 0.76 -0.75 4.76 4.90 2a1sA1 ASN 199 HB2 0.04 -0.08 0.03 -0.04 2.88 2.83 2a1sA1 ASN 199 HB3 0.03 0.14 -0.22 -0.04 2.79 2.70 2a1sA1 ASN 199 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 2a1sA1 ASN 199 HD22 0.02 0.03 -0.19 -0.04 7.74 7.55 2a1sA1 LEU 200 H 0.03 0.05 0.23 -0.55 8.37 8.13 2a1sA1 LEU 200 HA 0.01 0.23 0.84 -0.75 4.35 4.68 2a1sA1 LEU 200 HB2 0.00 0.10 -0.05 -0.04 1.64 1.65 2a1sA1 LEU 200 HB3 0.01 -0.23 0.18 -0.04 1.64 1.55 2a1sA1 LEU 200 HG -0.01 0.15 -0.03 -0.04 1.64 1.71 2a1sA1 LEU 200 HD13 -0.00 -0.01 -0.25 -0.04 0.93 0.63 2a1sA1 LEU 200 HD23 -0.02 -0.03 -0.24 -0.04 0.89 0.57 2a1sA1 ASP 201 H 0.03 0.25 0.04 -0.55 8.40 8.17 2a1sA1 ASP 201 HA 0.07 0.32 1.03 -0.75 4.63 5.30 2a1sA1 ASP 201 HB2 0.10 -0.02 0.12 -0.04 2.71 2.87 2a1sA1 ASP 201 HB3 0.24 0.05 -0.04 -0.04 2.70 2.90 2a1sA1 LEU 202 H -0.04 0.40 0.14 -0.55 8.37 8.33 2a1sA1 LEU 202 HA -0.10 0.02 0.54 -0.75 4.35 4.05 2a1sA1 LEU 202 HB2 -0.06 -0.09 0.12 -0.04 1.64 1.57 2a1sA1 LEU 202 HB3 -0.08 0.09 -0.01 -0.04 1.64 1.60 2a1sA1 LEU 202 HG -0.07 0.01 -0.08 -0.04 1.64 1.46 2a1sA1 LEU 202 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2a1sA1 LEU 202 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 2a1sA1 GLU 203 H -0.13 0.06 0.18 -0.55 8.60 8.16 2a1sA1 GLU 203 HA -0.38 0.06 0.41 -0.75 4.29 3.63 2a1sA1 GLU 203 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.04 2a1sA1 GLU 203 HB3 -0.06 0.04 0.09 -0.04 1.99 2.02 2a1sA1 GLU 203 HG2 -0.06 0.03 0.08 -0.04 2.34 2.35 2a1sA1 GLU 203 HG3 -0.07 -0.02 0.14 -0.04 2.34 2.35 2a1sA1 PRO 204 HA -0.07 0.15 0.41 -0.51 4.44 4.42 2a1sA1 PRO 204 HB2 0.02 -0.05 0.03 -0.04 2.28 2.24 2a1sA1 PRO 204 HB3 0.06 0.06 0.10 -0.04 2.02 2.19 2a1sA1 PRO 204 HG2 0.10 -0.01 0.06 -0.04 2.03 2.14 2a1sA1 PRO 204 HG3 0.17 0.07 0.03 -0.04 2.03 2.26 2a1sA1 PRO 204 HD2 -0.05 0.06 0.17 -0.04 3.68 3.81 2a1sA1 PRO 204 HD3 -0.35 0.11 0.21 -0.04 3.65 3.58 2a1sA1 CYS 205 H 0.03 0.23 0.20 -0.55 8.50 8.41 2a1sA1 CYS 205 HA 0.02 0.17 0.73 -0.75 4.58 4.75 2a1sA1 CYS 205 HB2 0.06 -0.17 0.14 -0.04 2.97 2.96 2a1sA1 CYS 205 HB3 0.23 0.21 -0.12 -0.04 2.97 3.25 2a1sA1 THR 206 H -0.09 0.12 0.17 -0.55 8.28 7.94 2a1sA1 THR 206 HA -0.00 0.17 0.54 -0.75 4.39 4.34 2a1sA1 THR 206 HB -0.08 0.08 0.18 -0.04 4.32 4.47 2a1sA1 THR 206 HG23 0.01 -0.10 0.02 -0.04 1.22 1.11 2a1sA1 GLY 207 H 0.02 0.23 0.20 -0.55 8.43 8.34 2a1sA1 GLY 207 HA2 0.01 0.13 0.38 -0.51 4.01 4.01 2a1sA1 GLY 207 HA3 0.02 0.12 0.34 -0.51 4.01 3.98 2a1sA1 PHE 208 H 0.14 0.05 -0.32 -0.55 8.34 7.66 2a1sA1 PHE 208 HA -0.04 0.16 0.55 -0.75 4.62 4.53 2a1sA1 PHE 208 HB2 -0.05 0.05 0.06 -0.04 3.15 3.17 2a1sA1 PHE 208 HB3 -0.07 -0.05 0.04 -0.04 3.06 2.93 2a1sA1 PHE 208 HD2 -0.06 0.00 0.02 -0.04 7.28 7.20 2a1sA1 PHE 208 HE2 -0.04 0.01 -0.01 -0.04 7.38 7.30 2a1sA1 PHE 208 HZ -0.04 0.02 0.02 -0.04 7.32 7.28 2a1sA1 GLN 209 H -0.07 0.15 -0.14 -0.55 8.47 7.86 2a1sA1 GLN 209 HA -0.34 0.08 0.50 -0.75 4.36 3.84 2a1sA1 GLN 209 HB2 -0.16 0.03 0.18 -0.04 2.15 2.16 2a1sA1 GLN 209 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 2a1sA1 GLN 209 HG2 -0.68 0.04 0.02 -0.04 2.40 1.74 2a1sA1 GLN 209 HG3 -0.30 -0.07 0.02 -0.04 2.39 1.99 2a1sA1 GLN 209 HE21 -0.59 0.06 0.04 -0.04 6.97 6.45 2a1sA1 GLN 209 HE22 -0.69 0.02 0.03 -0.04 7.69 7.01 2a1sA1 ARG 210 H -0.01 0.62 -0.05 -0.55 8.46 8.47 2a1sA1 ARG 210 HA 0.10 0.00 0.32 -0.75 4.34 4.00 2a1sA1 ARG 210 HB2 0.02 0.05 -0.14 -0.04 1.90 1.80 2a1sA1 ARG 210 HB3 -0.02 0.10 -0.06 -0.04 1.80 1.77 2a1sA1 ARG 210 HG2 0.09 -0.04 -0.02 -0.04 1.67 1.66 2a1sA1 ARG 210 HG3 0.07 0.01 -0.11 -0.04 1.67 1.60 2a1sA1 ARG 210 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.13 2a1sA1 ARG 210 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.05 2a1sA1 LYS 211 H -0.04 0.33 -0.59 -0.55 8.42 7.57 2a1sA1 LYS 211 HA -0.07 0.05 0.53 -0.75 4.32 4.07 2a1sA1 LYS 211 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 2a1sA1 LYS 211 HB3 -0.04 0.17 0.22 -0.04 1.79 2.10 2a1sA1 LYS 211 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.21 2a1sA1 LYS 211 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 2a1sA1 LYS 211 HD2 0.17 -0.03 0.06 -0.04 1.69 1.85 2a1sA1 LYS 211 HD3 0.07 -0.00 0.01 -0.04 1.68 1.71 2a1sA1 LYS 211 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2a1sA1 LYS 211 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 2a1sA1 LEU 212 H -0.21 0.50 0.02 -0.55 8.37 8.13 2a1sA1 LEU 212 HA -0.11 -0.02 0.20 -0.75 4.35 3.67 2a1sA1 LEU 212 HB2 -0.23 0.04 0.22 -0.04 1.64 1.63 2a1sA1 LEU 212 HB3 -0.15 -0.07 -0.00 -0.04 1.64 1.37 2a1sA1 LEU 212 HG -0.74 0.20 0.16 -0.04 1.64 1.22 2a1sA1 LEU 212 HD13 -0.69 -0.05 -0.03 -0.04 0.93 0.12 2a1sA1 LEU 212 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.67 2a1sA1 ILE 213 H 0.04 0.59 -0.35 -0.55 8.25 7.98 2a1sA1 ILE 213 HA -0.00 0.01 0.49 -0.75 4.18 3.93 2a1sA1 ILE 213 HB 0.13 0.06 0.08 -0.04 1.89 2.12 2a1sA1 ILE 213 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.39 2a1sA1 ILE 213 HG13 0.14 0.03 -0.13 -0.04 1.21 1.20 2a1sA1 ILE 213 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 2a1sA1 ILE 213 HD13 0.17 -0.02 -0.18 -0.04 0.88 0.81 2a1sA1 TYR 214 H 0.32 0.42 0.03 -0.55 8.29 8.51 2a1sA1 TYR 214 HA -0.02 -0.02 0.36 -0.75 4.56 4.13 2a1sA1 TYR 214 HB2 -0.02 0.26 0.28 -0.04 3.06 3.54 2a1sA1 TYR 214 HB3 -0.01 -0.03 -0.06 -0.04 2.98 2.85 2a1sA1 TYR 214 HD2 -0.01 0.07 0.05 -0.04 7.15 7.22 2a1sA1 TYR 214 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2a1sA1 GLN 215 H 0.08 0.56 -0.28 -0.55 8.47 8.27 2a1sA1 GLN 215 HA 0.04 0.04 0.24 -0.75 4.36 3.92 2a1sA1 GLN 215 HB2 0.01 0.00 -0.12 -0.04 2.15 2.00 2a1sA1 GLN 215 HB3 -0.05 -0.01 -0.10 -0.04 2.02 1.83 2a1sA1 GLN 215 HG2 -0.08 0.09 -0.04 -0.04 2.40 2.33 2a1sA1 GLN 215 HG3 -0.01 0.01 0.04 -0.04 2.39 2.38 2a1sA1 GLN 215 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.83 2a1sA1 GLN 215 HE22 -0.07 0.01 -0.09 -0.04 7.69 7.49 2a1sA1 THR 216 H -0.03 0.39 -0.44 -0.55 8.28 7.65 2a1sA1 THR 216 HA -0.13 0.10 0.78 -0.75 4.39 4.38 2a1sA1 THR 216 HB -0.08 0.23 0.26 -0.04 4.32 4.70 2a1sA1 THR 216 HG23 -0.12 -0.03 -0.12 -0.04 1.22 0.91 2a1sA1 LEU 217 H -0.06 0.58 0.06 -0.55 8.37 8.41 2a1sA1 LEU 217 HA -0.17 -0.12 0.45 -0.75 4.35 3.76 2a1sA1 LEU 217 HB2 -0.08 0.11 -0.04 -0.04 1.64 1.59 2a1sA1 LEU 217 HB3 -0.04 0.02 0.03 -0.04 1.64 1.61 2a1sA1 LEU 217 HG -0.09 0.27 -0.02 -0.04 1.64 1.76 2a1sA1 LEU 217 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2a1sA1 LEU 217 HD23 -0.18 -0.03 -0.06 -0.04 0.89 0.58 2a1sA1 SER 218 H 0.03 0.20 -0.69 -0.55 8.46 7.45 2a1sA1 SER 218 HA 0.08 0.08 0.53 -0.75 4.49 4.42 2a1sA1 SER 218 HB2 0.09 -0.03 0.03 -0.04 3.95 3.99 2a1sA1 SER 218 HB3 0.09 0.20 -0.01 -0.04 3.93 4.18 2a1sA1 TRP 219 H 0.26 0.27 -0.13 -0.55 7.97 7.83 2a1sA1 TRP 219 HA -0.02 0.08 0.62 -0.75 4.62 4.55 2a1sA1 TRP 219 HB2 -0.05 0.11 0.23 -0.04 3.23 3.48 2a1sA1 TRP 219 HB3 -0.04 -0.03 -0.01 -0.04 3.23 3.10 2a1sA1 TRP 219 HD1 -0.01 0.01 -0.14 -0.04 7.22 7.04 2a1sA1 TRP 219 HE1 -0.00 -0.02 -0.05 -0.04 10.20 10.09 2a1sA1 TRP 219 HE3 -0.02 0.01 -0.01 -0.04 7.59 7.52 2a1sA1 TRP 219 HZ2 -0.00 -0.03 -0.02 -0.04 7.44 7.34 2a1sA1 TRP 219 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 2a1sA1 TRP 219 HH2 -0.00 -0.03 -0.00 -0.04 7.19 7.12 2a1sA1 LYS 220 H 0.08 0.39 0.10 -0.55 8.42 8.43 2a1sA1 LYS 220 HA 0.04 -0.01 0.18 -0.75 4.32 3.78 2a1sA1 LYS 220 HB2 -0.56 -0.06 0.09 -0.04 1.87 1.31 2a1sA1 LYS 220 HB3 -0.82 0.01 -0.03 -0.04 1.79 0.91 2a1sA1 LYS 220 HG2 -0.05 0.05 0.05 -0.04 1.46 1.46 2a1sA1 LYS 220 HG3 -0.24 -0.05 -0.02 -0.04 1.46 1.11 2a1sA1 LYS 220 HD2 0.05 0.04 0.01 -0.04 1.69 1.75 2a1sA1 LYS 220 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.67 2a1sA1 LYS 220 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.97 2a1sA1 LYS 220 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 2a1sA1 TYR 221 H -0.09 0.11 -0.12 -0.55 8.29 7.63 2a1sA1 TYR 221 HA 0.01 0.18 0.89 -0.75 4.56 4.89 2a1sA1 TYR 221 HB2 0.00 -0.02 0.15 -0.04 3.06 3.15 2a1sA1 TYR 221 HB3 0.00 0.07 0.12 -0.04 2.98 3.13 2a1sA1 TYR 221 HD2 0.00 0.12 -0.28 -0.04 7.15 6.96 2a1sA1 TYR 221 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.71 2a1sA1 PRO 222 HA 0.06 0.10 0.26 -0.51 4.44 4.36 2a1sA1 PRO 222 HB2 0.03 -0.11 0.00 -0.04 2.28 2.16 2a1sA1 PRO 222 HB3 0.04 0.20 0.13 -0.04 2.02 2.35 2a1sA1 PRO 222 HG2 0.02 -0.13 0.06 -0.04 2.03 1.95 2a1sA1 PRO 222 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2a1sA1 PRO 222 HD2 0.10 0.08 0.13 -0.04 3.68 3.95 2a1sA1 PRO 222 HD3 0.07 0.52 -0.49 -0.04 3.65 3.71 2a1sA1 LYS 223 H 0.06 0.14 -0.17 -0.55 8.42 7.89 2a1sA1 LYS 223 HA 0.04 0.17 0.73 -0.75 4.32 4.50 2a1sA1 LYS 223 HB2 0.02 -0.14 0.12 -0.04 1.87 1.83 2a1sA1 LYS 223 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2a1sA1 LYS 223 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2a1sA1 LYS 223 HG3 0.01 0.03 -0.18 -0.04 1.46 1.28 2a1sA1 LYS 223 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2a1sA1 LYS 223 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2a1sA1 LYS 223 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2a1sA1 LYS 223 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2a1sA1 GLY 224 H 0.02 0.04 0.06 -0.55 8.43 8.00 2a1sA1 GLY 224 HA2 -0.00 -0.09 0.42 -0.51 4.01 3.84 2a1sA1 GLY 224 HA3 -0.01 0.19 0.59 -0.51 4.01 4.28 2a1sA1 ILE 225 H 0.05 0.29 -0.57 -0.55 8.25 7.47 2a1sA1 ILE 225 HA 0.04 0.44 0.93 -0.75 4.18 4.83 2a1sA1 ILE 225 HB 0.04 -0.06 -0.10 -0.04 1.89 1.72 2a1sA1 ILE 225 HG12 0.15 0.12 0.01 -0.04 1.49 1.72 2a1sA1 ILE 225 HG13 0.07 -0.01 -0.06 -0.04 1.21 1.17 2a1sA1 ILE 225 HG23 0.00 0.00 -0.18 -0.04 0.93 0.72 2a1sA1 ILE 225 HD13 0.11 -0.03 -0.10 -0.04 0.88 0.82 2a1sA1 HIS 226 H 0.10 0.38 0.07 -0.55 8.41 8.42 2a1sA1 HIS 226 HA -0.01 0.13 0.86 -0.75 4.63 4.86 2a1sA1 HIS 226 HB2 0.01 -0.00 -0.09 -0.04 3.26 3.13 2a1sA1 HIS 226 HB3 0.00 0.01 0.09 -0.04 3.20 3.25 2a1sA1 HIS 226 HD2 0.02 -0.05 -0.14 -0.04 6.97 6.75 2a1sA1 HIS 226 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 2a1sA1 VAL 227 H -0.18 0.17 0.04 -0.55 8.24 7.72 2a1sA1 VAL 227 HA -0.25 0.16 0.67 -0.75 4.13 3.96 2a1sA1 VAL 227 HB -0.78 -0.06 0.02 -0.04 2.12 1.25 2a1sA1 VAL 227 HG13 -0.21 0.02 -0.07 -0.04 0.97 0.68 2a1sA1 VAL 227 HG23 -0.32 -0.00 -0.02 -0.04 0.95 0.57 2a1sA1 GLU 228 H -0.16 0.26 0.28 -0.55 8.60 8.43 2a1sA1 GLU 228 HA -0.00 0.03 0.55 -0.75 4.29 4.12 2a1sA1 GLU 228 HB2 -0.02 -0.00 0.01 -0.04 2.09 2.04 2a1sA1 GLU 228 HB3 -0.37 0.10 -0.50 -0.04 1.99 1.18 2a1sA1 GLU 228 HG2 0.04 0.05 -0.12 -0.04 2.34 2.26 2a1sA1 GLU 228 HG3 0.03 -0.12 -0.08 -0.04 2.34 2.14 2a1sA1 THR 229 H 0.17 0.18 0.10 -0.55 8.28 8.19 2a1sA1 THR 229 HA 0.14 0.30 1.05 -0.75 4.39 5.12 2a1sA1 THR 229 HB 0.08 -0.03 0.23 -0.04 4.32 4.57 2a1sA1 THR 229 HG23 0.08 0.03 -0.03 -0.04 1.22 1.26 2a1sA1 LEU 230 H 0.11 0.21 0.08 -0.55 8.37 8.23 2a1sA1 LEU 230 HA 0.06 0.14 0.67 -0.75 4.35 4.46 2a1sA1 LEU 230 HB2 0.07 0.01 -0.04 -0.04 1.64 1.64 2a1sA1 LEU 230 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 2a1sA1 LEU 230 HG 0.01 -0.03 0.11 -0.04 1.64 1.69 2a1sA1 LEU 230 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 2a1sA1 LEU 230 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2a1sA1 GLU 231 H 0.01 0.24 0.12 -0.55 8.60 8.43 2a1sA1 GLU 231 HA 0.03 0.24 0.59 -0.75 4.29 4.40 2a1sA1 GLU 231 HB2 0.01 -0.03 0.00 -0.04 2.09 2.02 2a1sA1 GLU 231 HB3 0.01 -0.03 -0.13 -0.04 1.99 1.80 2a1sA1 GLU 231 HG2 0.04 0.07 -0.24 -0.04 2.34 2.16 2a1sA1 GLU 231 HG3 0.03 -0.04 -0.38 -0.04 2.34 1.92 2a1sA1 THR 232 H -0.10 0.45 0.09 -0.55 8.28 8.17 2a1sA1 THR 232 HA -0.17 0.13 0.61 -0.75 4.39 4.20 2a1sA1 THR 232 HB -0.43 0.11 0.09 -0.04 4.32 4.04 2a1sA1 THR 232 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.09 2a1sA1 GLU 233 H -0.07 0.17 0.13 -0.55 8.60 8.29 2a1sA1 GLU 233 HA -0.02 0.14 0.48 -0.75 4.29 4.14 2a1sA1 GLU 233 HB2 -0.02 0.05 0.11 -0.04 2.09 2.20 2a1sA1 GLU 233 HB3 -0.03 0.04 0.14 -0.04 1.99 2.10 2a1sA1 GLU 233 HG2 -0.04 -0.04 0.09 -0.04 2.34 2.31 2a1sA1 GLU 233 HG3 -0.02 0.00 -0.12 -0.04 2.34 2.15 2a1sA1 LYS 234 H -0.04 -0.04 -0.55 -0.55 8.42 7.24 2a1sA1 LYS 234 HA -0.00 0.25 0.75 -0.75 4.32 4.56 2a1sA1 LYS 234 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.82 2a1sA1 LYS 234 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 2a1sA1 LYS 234 HG2 -0.01 -0.09 -0.13 -0.04 1.46 1.19 2a1sA1 LYS 234 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.43 2a1sA1 LYS 234 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2a1sA1 LYS 234 HD3 0.00 0.07 0.01 -0.04 1.68 1.72 2a1sA1 LYS 234 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.74 2a1sA1 LYS 234 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2a1sA1 LYS 235 H -0.01 0.48 -0.39 -0.55 8.42 7.95 2a1sA1 LYS 235 HA 0.01 0.08 0.24 -0.75 4.32 3.89 2a1sA1 LYS 235 HB2 0.01 0.07 -0.44 -0.04 1.87 1.47 2a1sA1 LYS 235 HB3 0.01 -0.03 0.08 -0.04 1.79 1.82 2a1sA1 LYS 235 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 2a1sA1 LYS 235 HG3 0.01 0.03 -0.07 -0.04 1.46 1.38 2a1sA1 LYS 235 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2a1sA1 LYS 235 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 2a1sA1 LYS 235 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2a1sA1 LYS 235 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2a1sA1 GLU 236 H 0.01 -0.04 -0.59 -0.55 8.60 7.44 2a1sA1 GLU 236 HA 0.05 0.10 0.47 -0.75 4.29 4.16 2a1sA1 GLU 236 HB2 0.09 -0.10 0.00 -0.04 2.09 2.04 2a1sA1 GLU 236 HB3 0.11 0.03 -0.00 -0.04 1.99 2.08 2a1sA1 GLU 236 HG2 0.04 0.02 -0.00 -0.04 2.34 2.36 2a1sA1 GLU 236 HG3 0.03 0.23 -0.03 -0.04 2.34 2.53 2a1sA1 ARG 237 H 0.08 0.09 0.19 -0.55 8.46 8.28 2a1sA1 ARG 237 HA 0.11 0.25 0.42 -0.75 4.34 4.37 2a1sA1 ARG 237 HB2 0.07 -0.08 0.16 -0.04 1.90 2.01 2a1sA1 ARG 237 HB3 0.07 0.07 0.03 -0.04 1.80 1.93 2a1sA1 ARG 237 HG2 0.05 0.11 -0.00 -0.04 1.67 1.79 2a1sA1 ARG 237 HG3 0.04 -0.05 0.14 -0.04 1.67 1.77 2a1sA1 ARG 237 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 2a1sA1 ARG 237 HD3 0.02 -0.07 0.03 -0.04 3.22 3.16 2a1sA1 TYR 238 H 0.22 0.51 0.22 -0.55 8.29 8.70 2a1sA1 TYR 238 HA 0.04 0.16 0.77 -0.75 4.56 4.78 2a1sA1 TYR 238 HB2 0.03 -0.07 -0.09 -0.04 3.06 2.89 2a1sA1 TYR 238 HB3 0.03 0.06 -0.13 -0.04 2.98 2.90 2a1sA1 TYR 238 HD2 0.03 -0.00 -0.28 -0.04 7.15 6.85 2a1sA1 TYR 238 HE2 0.02 -0.03 -0.08 -0.04 6.85 6.72 2a1sA1 ILE 239 H 0.01 0.27 0.17 -0.55 8.25 8.15 2a1sA1 ILE 239 HA 0.11 0.25 0.96 -0.75 4.18 4.75 2a1sA1 ILE 239 HB 0.02 -0.05 0.05 -0.04 1.89 1.88 2a1sA1 ILE 239 HG12 0.22 0.05 -0.08 -0.04 1.49 1.64 2a1sA1 ILE 239 HG13 0.09 -0.05 -0.26 -0.04 1.21 0.95 2a1sA1 ILE 239 HG23 0.01 0.00 -0.07 -0.04 0.93 0.84 2a1sA1 ILE 239 HD13 0.12 -0.02 -0.06 -0.04 0.88 0.87 2a1sA1 VAL 240 H 0.02 0.36 0.30 -0.55 8.24 8.36 2a1sA1 VAL 240 HA 0.04 0.37 1.00 -0.75 4.13 4.78 2a1sA1 VAL 240 HB 0.05 0.07 0.08 -0.04 2.12 2.28 2a1sA1 VAL 240 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 2a1sA1 VAL 240 HG23 0.12 -0.03 -0.27 -0.04 0.95 0.73 2a1sA1 ILE 241 H 0.01 0.17 0.30 -0.55 8.25 8.18 2a1sA1 ILE 241 HA -0.02 0.43 0.91 -0.75 4.18 4.74 2a1sA1 ILE 241 HB 0.00 -0.04 0.03 -0.04 1.89 1.84 2a1sA1 ILE 241 HG12 0.00 0.03 -0.12 -0.04 1.49 1.37 2a1sA1 ILE 241 HG13 -0.06 0.06 -0.17 -0.04 1.21 1.00 2a1sA1 ILE 241 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2a1sA1 ILE 241 HD13 -0.03 -0.05 -0.26 -0.04 0.88 0.49 2a1sA1 SER 242 H 0.02 -0.10 0.21 -0.55 8.46 8.05 2a1sA1 SER 242 HA 0.02 -0.23 0.47 -0.75 4.49 4.01 2a1sA1 SER 242 HB2 0.05 -0.10 -0.17 -0.04 3.95 3.69 2a1sA1 SER 242 HB3 0.05 0.09 -0.11 -0.04 3.93 3.92 2a1sA1 LYS 243 H 0.04 0.61 0.52 -0.55 8.42 9.04 2a1sA1 LYS 243 HA 0.01 0.17 0.78 -0.75 4.32 4.52 2a1sA1 LYS 243 HB2 0.02 0.01 -0.28 -0.04 1.87 1.59 2a1sA1 LYS 243 HB3 0.02 -0.14 0.14 -0.04 1.79 1.76 2a1sA1 LYS 243 HG2 0.00 -0.08 0.12 -0.04 1.46 1.46 2a1sA1 LYS 243 HG3 0.00 0.19 0.03 -0.04 1.46 1.64 2a1sA1 LYS 243 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 2a1sA1 LYS 243 HD3 0.00 -0.12 0.03 -0.04 1.68 1.55 2a1sA1 LYS 243 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 2a1sA1 LYS 243 HE3 -0.00 -0.08 0.04 -0.04 2.99 2.90 2a1sA1 VAL 244 H 0.01 0.02 0.15 -0.55 8.24 7.87 2a1sA1 VAL 244 HA 0.00 0.55 0.43 -0.75 4.13 4.36 2a1sA1 VAL 244 HB -0.01 0.02 0.05 -0.04 2.12 2.14 2a1sA1 VAL 244 HG13 -0.01 -0.07 -0.18 -0.04 0.97 0.68 2a1sA1 VAL 244 HG23 -0.01 0.05 0.08 -0.04 0.95 1.03 2a1sA1 ASP 245 H 0.00 0.28 0.18 -0.55 8.40 8.32 2a1sA1 ASP 245 HA 0.00 0.10 0.68 -0.75 4.63 4.66 2a1sA1 ASP 245 HB2 0.03 0.16 -0.35 -0.04 2.71 2.52 2a1sA1 ASP 245 HB3 0.01 -0.23 0.07 -0.04 2.70 2.51 2a1sA1 GLU 246 H -0.00 0.17 0.14 -0.55 8.60 8.36 2a1sA1 GLU 246 HA -0.01 -0.14 0.37 -0.75 4.29 3.76 2a1sA1 GLU 246 HB2 0.00 0.00 0.02 -0.04 2.09 2.07 2a1sA1 GLU 246 HB3 -0.00 0.11 0.25 -0.04 1.99 2.31 2a1sA1 GLU 246 HG2 0.00 0.04 0.06 -0.04 2.34 2.39 2a1sA1 GLU 246 HG3 -0.00 0.07 0.03 -0.04 2.34 2.40 2a1sA1 GLU 247 H -0.01 -0.48 -0.04 -0.55 8.60 7.53 2a1sA1 GLU 247 HA -0.01 0.16 0.44 -0.75 4.29 4.12 2a1sA1 GLU 247 HB2 -0.01 0.36 -0.13 -0.04 2.09 2.27 2a1sA1 GLU 247 HB3 -0.01 -0.13 -0.13 -0.04 1.99 1.67 2a1sA1 GLU 247 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 2a1sA1 GLU 247 HG3 -0.01 0.06 0.09 -0.04 2.34 2.44 2a1sA1 GLU 248 H -0.02 0.29 -0.04 -0.55 8.60 8.28 2a1sA1 GLU 248 HA -0.01 0.12 0.89 -0.75 4.29 4.53 2a1sA1 GLU 248 HB2 -0.03 0.13 0.01 -0.04 2.09 2.16 2a1sA1 GLU 248 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 2a1sA1 GLU 248 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.28 2a1sA1 GLU 248 HG3 -0.01 -0.00 -0.13 -0.04 2.34 2.15 2a1sA1 ARG 249 H -0.02 -0.27 0.05 -0.55 8.46 7.67 2a1sA1 ARG 249 HA -0.05 0.25 0.63 -0.75 4.34 4.42 2a1sA1 ARG 249 HB2 -0.01 -0.15 0.24 -0.04 1.90 1.94 2a1sA1 ARG 249 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.86 2a1sA1 ARG 249 HG2 -0.01 0.05 0.13 -0.04 1.67 1.80 2a1sA1 ARG 249 HG3 -0.01 0.11 0.14 -0.04 1.67 1.87 2a1sA1 ARG 249 HD2 0.01 -0.04 0.10 -0.04 3.22 3.25 2a1sA1 ARG 249 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 2a1sA1 LYS 250 H -0.01 -0.04 -0.29 -0.55 8.42 7.52 2a1sA1 LYS 250 HA -0.01 0.14 0.56 -0.75 4.32 4.26 2a1sA1 LYS 250 HB2 -0.01 0.04 -0.05 -0.04 1.87 1.82 2a1sA1 LYS 250 HB3 -0.00 0.06 0.08 -0.04 1.79 1.89 2a1sA1 LYS 250 HG2 -0.01 -0.14 -0.44 -0.04 1.46 0.84 2a1sA1 LYS 250 HG3 -0.01 0.06 -0.07 -0.04 1.46 1.41 2a1sA1 LYS 250 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2a1sA1 LYS 250 HD3 -0.01 0.06 0.19 -0.04 1.68 1.88 2a1sA1 LYS 250 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2a1sA1 LYS 250 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2a1sA1 ARG 251 H -0.01 -0.05 -0.10 -0.55 8.46 7.74 2a1sA1 ARG 251 HA -0.00 0.18 0.69 -0.75 4.34 4.45 2a1sA1 ARG 251 HB2 -0.01 0.20 0.27 -0.04 1.90 2.32 2a1sA1 ARG 251 HB3 -0.01 -0.09 0.24 -0.04 1.80 1.90 2a1sA1 ARG 251 HG2 -0.00 0.03 0.06 -0.04 1.67 1.72 2a1sA1 ARG 251 HG3 -0.00 -0.00 0.08 -0.04 1.67 1.71 2a1sA1 ARG 251 HD2 0.00 -0.02 0.13 -0.04 3.22 3.29 2a1sA1 ARG 251 HD3 -0.00 0.03 0.08 -0.04 3.22 3.28 2a1sA1 ARG 252 H -0.01 0.09 -0.25 -0.55 8.46 7.73 2a1sA1 ARG 252 HA -0.00 0.22 0.89 -0.75 4.34 4.69 2a1sA1 ARG 252 HB2 -0.04 0.19 0.10 -0.04 1.90 2.11 2a1sA1 ARG 252 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.72 2a1sA1 ARG 252 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 2a1sA1 ARG 252 HG3 -0.02 -0.06 -0.19 -0.04 1.67 1.36 2a1sA1 ARG 252 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.15 2a1sA1 ARG 252 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 2a1sA1 GLU 253 H -0.01 0.09 -0.21 -0.55 8.60 7.93 2a1sA1 GLU 253 HA 0.02 0.10 0.57 -0.75 4.29 4.22 2a1sA1 GLU 253 HB2 -0.00 0.14 0.17 -0.04 2.09 2.36 2a1sA1 GLU 253 HB3 -0.00 -0.04 0.16 -0.04 1.99 2.07 2a1sA1 GLU 253 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 2a1sA1 GLU 253 HG3 0.02 -0.08 0.11 -0.04 2.34 2.35 2a1sA1 GLN 254 H 0.01 0.18 -0.53 -0.55 8.47 7.59 2a1sA1 GLN 254 HA 0.05 0.11 0.57 -0.75 4.36 4.34 2a1sA1 GLN 254 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 2a1sA1 GLN 254 HB3 0.02 0.22 0.12 -0.04 2.02 2.33 2a1sA1 GLN 254 HG2 0.01 -0.02 -0.22 -0.04 2.40 2.13 2a1sA1 GLN 254 HG3 0.02 0.01 -0.28 -0.04 2.39 2.09 2a1sA1 GLN 254 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 2a1sA1 GLN 254 HE22 0.01 0.11 0.06 -0.04 7.69 7.83 2a1sA1 GLN 255 H 0.02 0.15 -0.33 -0.55 8.47 7.76 2a1sA1 GLN 255 HA 0.02 0.08 0.44 -0.75 4.36 4.15 2a1sA1 GLN 255 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 2a1sA1 GLN 255 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 2a1sA1 GLN 255 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 2a1sA1 GLN 255 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 2a1sA1 GLN 255 HE21 0.00 -0.05 0.05 -0.04 6.97 6.93 2a1sA1 GLN 255 HE22 0.00 0.09 0.11 -0.04 7.69 7.86 2a1sA1 LYS 256 H 0.03 0.26 -0.40 -0.55 8.42 7.76 2a1sA1 LYS 256 HA 0.03 0.10 0.51 -0.75 4.32 4.20 2a1sA1 LYS 256 HB2 0.02 0.06 0.08 -0.04 1.87 2.00 2a1sA1 LYS 256 HB3 0.05 0.05 0.18 -0.04 1.79 2.02 2a1sA1 LYS 256 HG2 0.05 -0.01 -0.18 -0.04 1.46 1.27 2a1sA1 LYS 256 HG3 0.03 0.00 0.01 -0.04 1.46 1.47 2a1sA1 LYS 256 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2a1sA1 LYS 256 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 2a1sA1 LYS 256 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 2a1sA1 LYS 256 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 2a1sA1 HIS 257 H 0.13 0.46 -0.11 -0.55 8.41 8.34 2a1sA1 HIS 257 HA 0.01 0.07 0.57 -0.75 4.63 4.53 2a1sA1 HIS 257 HB2 0.01 0.02 0.14 -0.04 3.26 3.39 2a1sA1 HIS 257 HB3 0.00 0.11 0.16 -0.04 3.20 3.43 2a1sA1 HIS 257 HD2 0.00 0.03 -0.12 -0.04 6.97 6.84 2a1sA1 HIS 257 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 2a1sA1 ALA 258 H 0.04 0.44 -0.23 -0.55 8.40 8.10 2a1sA1 ALA 258 HA -0.11 0.07 0.64 -0.75 4.34 4.19 2a1sA1 ALA 258 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2a1sA1 LYS 259 H -0.02 0.23 -0.57 -0.55 8.42 7.50 2a1sA1 LYS 259 HA -0.02 0.10 0.82 -0.75 4.32 4.47 2a1sA1 LYS 259 HB2 0.00 0.35 0.18 -0.04 1.87 2.36 2a1sA1 LYS 259 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 2a1sA1 LYS 259 HG2 0.01 -0.06 0.10 -0.04 1.46 1.48 2a1sA1 LYS 259 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2a1sA1 LYS 259 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2a1sA1 LYS 259 HD3 0.01 0.00 0.02 -0.04 1.68 1.68 2a1sA1 LYS 259 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2a1sA1 LYS 259 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2a1sA1 GLU 260 H -0.08 0.19 -0.16 -0.55 8.60 8.01 2a1sA1 GLU 260 HA -0.02 0.10 0.69 -0.75 4.29 4.30 2a1sA1 GLU 260 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 2a1sA1 GLU 260 HB3 -0.12 0.05 0.25 -0.04 1.99 2.13 2a1sA1 GLU 260 HG2 -0.04 0.00 -0.24 -0.04 2.34 2.02 2a1sA1 GLU 260 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 2a1sA1 GLN 261 H -0.27 0.55 0.05 -0.55 8.47 8.25 2a1sA1 GLN 261 HA -0.10 0.10 0.51 -0.75 4.36 4.12 2a1sA1 GLN 261 HB2 -0.28 0.10 0.16 -0.04 2.15 2.09 2a1sA1 GLN 261 HB3 -0.10 0.00 -0.00 -0.04 2.02 1.88 2a1sA1 GLN 261 HG2 -0.07 0.01 0.04 -0.04 2.40 2.35 2a1sA1 GLN 261 HG3 -0.24 -0.02 0.04 -0.04 2.39 2.13 2a1sA1 GLN 261 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.98 2a1sA1 GLN 261 HE22 -0.09 0.00 0.01 -0.04 7.69 7.56 2a1sA1 GLU 262 H -0.07 0.10 -0.63 -0.55 8.60 7.46 2a1sA1 GLU 262 HA -0.01 0.07 0.42 -0.75 4.29 4.02 2a1sA1 GLU 262 HB2 -0.02 0.39 0.21 -0.04 2.09 2.63 2a1sA1 GLU 262 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 2a1sA1 GLU 262 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.24 2a1sA1 GLU 262 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 2a1sA1 GLU 263 H -0.01 0.43 -0.27 -0.55 8.60 8.20 2a1sA1 GLU 263 HA 0.03 0.01 0.39 -0.75 4.29 3.96 2a1sA1 GLU 263 HB2 0.03 -0.08 0.10 -0.04 2.09 2.11 2a1sA1 GLU 263 HB3 0.02 0.09 0.18 -0.04 1.99 2.23 2a1sA1 GLU 263 HG2 -0.01 0.11 0.29 -0.04 2.34 2.69 2a1sA1 GLU 263 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.30 2a1sA1 LEU 264 H -0.03 0.33 -0.44 -0.55 8.37 7.68 2a1sA1 LEU 264 HA -0.08 0.04 0.34 -0.75 4.35 3.89 2a1sA1 LEU 264 HB2 -0.05 0.09 0.14 -0.04 1.64 1.77 2a1sA1 LEU 264 HB3 -0.07 -0.00 -0.03 -0.04 1.64 1.49 2a1sA1 LEU 264 HG -0.05 0.29 0.11 -0.04 1.64 1.96 2a1sA1 LEU 264 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 2a1sA1 LEU 264 HD23 -0.09 -0.00 0.03 -0.04 0.89 0.79 2a1sA1 ASN 265 H -0.01 0.49 -0.14 -0.55 8.53 8.32 2a1sA1 ASN 265 HA 0.02 0.02 0.57 -0.75 4.76 4.62 2a1sA1 ASN 265 HB2 0.02 0.08 0.10 -0.04 2.88 3.04 2a1sA1 ASN 265 HB3 0.04 -0.04 0.15 -0.04 2.79 2.89 2a1sA1 ASN 265 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.92 2a1sA1 ASN 265 HD22 -0.00 -0.02 -0.12 -0.04 7.74 7.55 2a1sA1 ASP 266 H 0.03 0.32 -0.57 -0.55 8.40 7.63 2a1sA1 ASP 266 HA 0.12 0.08 0.84 -0.75 4.63 4.91 2a1sA1 ASP 266 HB2 0.06 0.17 0.12 -0.04 2.71 3.01 2a1sA1 ASP 266 HB3 0.09 -0.07 0.08 -0.04 2.70 2.76 2a1sA1 ALA 267 H 0.02 0.34 -0.13 -0.55 8.40 8.08 2a1sA1 ALA 267 HA 0.09 0.05 0.60 -0.75 4.34 4.33 2a1sA1 ALA 267 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 2a1sA1 VAL 268 H 0.01 0.31 -0.02 -0.55 8.24 7.98 2a1sA1 VAL 268 HA 0.07 0.03 0.49 -0.75 4.13 3.96 2a1sA1 VAL 268 HB 0.03 0.04 0.05 -0.04 2.12 2.20 2a1sA1 VAL 268 HG13 0.06 -0.02 0.01 -0.04 0.97 0.98 2a1sA1 VAL 268 HG23 0.11 0.01 -0.10 -0.04 0.95 0.93 2a1sA1 GLY 269 H 0.09 0.14 -0.55 -0.55 8.43 7.57 2a1sA1 GLY 269 HA2 0.12 0.03 0.21 -0.51 4.01 3.85 2a1sA1 GLY 269 HA3 0.03 0.29 -0.08 -0.51 4.01 3.75 2a1sA1 PHE 270 H 0.07 0.73 0.29 -0.55 8.34 8.87 2a1sA1 PHE 270 HA -0.35 -0.01 0.20 -0.75 4.62 3.70 2a1sA1 PHE 270 HB2 -0.42 0.02 0.04 -0.04 3.15 2.76 2a1sA1 PHE 270 HB3 -0.29 0.10 0.02 -0.04 3.06 2.85 2a1sA1 PHE 270 HD2 -1.06 0.03 -0.09 -0.04 7.28 6.13 2a1sA1 PHE 270 HE2 -1.77 0.01 -0.09 -0.04 7.38 5.49 2a1sA1 PHE 270 HZ -1.24 0.00 -0.12 -0.04 7.32 5.92 2a1sA1 SER 271 H -0.06 0.46 -0.12 -0.55 8.46 8.19 2a1sA1 SER 271 HA -0.58 -0.01 0.42 -0.75 4.49 3.57 2a1sA1 SER 271 HB2 -0.08 -0.03 -0.00 -0.04 3.95 3.80 2a1sA1 SER 271 HB3 -0.14 0.16 0.16 -0.04 3.93 4.07 2a1sA1 ARG 272 H -0.18 0.46 -0.39 -0.55 8.46 7.80 2a1sA1 ARG 272 HA -0.08 0.04 0.40 -0.75 4.34 3.94 2a1sA1 ARG 272 HB2 0.08 0.14 0.04 -0.04 1.90 2.12 2a1sA1 ARG 272 HB3 0.19 -0.04 -0.02 -0.04 1.80 1.89 2a1sA1 ARG 272 HG2 0.13 -0.04 0.01 -0.04 1.67 1.73 2a1sA1 ARG 272 HG3 0.07 -0.06 -0.08 -0.04 1.67 1.56 2a1sA1 ARG 272 HD2 0.11 0.05 0.05 -0.04 3.22 3.40 2a1sA1 ARG 272 HD3 0.19 0.10 0.05 -0.04 3.22 3.52 2a1sA1 VAL 273 H -0.51 0.40 -0.25 -0.55 8.24 7.33 2a1sA1 VAL 273 HA -0.12 0.07 0.51 -0.75 4.13 3.83 2a1sA1 VAL 273 HB -1.36 0.14 0.06 -0.04 2.12 0.92 2a1sA1 VAL 273 HG13 -0.45 -0.01 -0.16 -0.04 0.97 0.31 2a1sA1 VAL 273 HG23 -0.26 -0.01 -0.02 -0.04 0.95 0.62 2a1sA1 ILE 274 H -0.94 0.33 -0.09 -0.55 8.25 7.00 2a1sA1 ILE 274 HA -0.43 0.02 0.48 -0.75 4.18 3.49 2a1sA1 ILE 274 HB -0.50 0.22 0.10 -0.04 1.89 1.67 2a1sA1 ILE 274 HG12 -1.39 0.09 0.00 -0.04 1.49 0.15 2a1sA1 ILE 274 HG13 -0.58 -0.03 -0.05 -0.04 1.21 0.51 2a1sA1 ILE 274 HG23 -0.17 -0.02 -0.10 -0.04 0.93 0.59 2a1sA1 ILE 274 HD13 -0.79 -0.02 -0.11 -0.04 0.88 -0.08 2a1sA1 HIS 275 H -0.42 0.36 -0.35 -0.55 8.41 7.45 2a1sA1 HIS 275 HA -0.09 0.05 0.46 -0.75 4.63 4.30 2a1sA1 HIS 275 HB2 -0.07 0.10 0.13 -0.04 3.26 3.38 2a1sA1 HIS 275 HB3 -0.05 -0.05 0.03 -0.04 3.20 3.08 2a1sA1 HIS 275 HD2 -0.02 -0.08 -0.12 -0.04 6.97 6.71 2a1sA1 HIS 275 HE1 0.10 0.15 0.11 -0.04 7.75 8.07 2a1sA1 ALA 276 H -0.06 0.44 -0.10 -0.55 8.40 8.13 2a1sA1 ALA 276 HA -0.10 0.03 0.36 -0.75 4.34 3.88 2a1sA1 ALA 276 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2a1sA1 ILE 277 H -0.13 0.31 -0.46 -0.55 8.25 7.43 2a1sA1 ILE 277 HA -0.03 0.02 0.26 -0.75 4.18 3.68 2a1sA1 ILE 277 HB -0.11 0.04 0.10 -0.04 1.89 1.88 2a1sA1 ILE 277 HG12 -0.57 -0.04 -0.09 -0.04 1.49 0.75 2a1sA1 ILE 277 HG13 -0.26 0.08 -0.05 -0.04 1.21 0.94 2a1sA1 ILE 277 HG23 0.21 -0.00 -0.17 -0.04 0.93 0.92 2a1sA1 ILE 277 HD13 -0.13 -0.05 -0.14 -0.04 0.88 0.51 2a1sA1 ALA 278 H -0.07 0.40 -0.10 -0.55 8.40 8.09 2a1sA1 ALA 278 HA -0.02 0.09 0.44 -0.75 4.34 4.10 2a1sA1 ALA 278 HB3 -0.11 0.04 0.21 -0.04 1.41 1.51 2a1sA1 ASN 279 H -0.01 0.72 -0.14 -0.55 8.53 8.55 2a1sA1 ASN 279 HA -0.00 -0.03 0.59 -0.75 4.76 4.56 2a1sA1 ASN 279 HB2 -0.03 0.05 0.17 -0.04 2.88 3.03 2a1sA1 ASN 279 HB3 -0.02 -0.09 0.06 -0.04 2.79 2.70 2a1sA1 ASN 279 HD21 -0.05 -0.09 -0.02 -0.04 7.03 6.84 2a1sA1 ASN 279 HD22 -0.03 -0.02 -0.07 -0.04 7.74 7.58 2a1sA1 SER 280 H 0.04 0.15 0.21 -0.55 8.46 8.31 2a1sA1 SER 280 HA 0.06 0.00 0.58 -0.75 4.49 4.38 2a1sA1 SER 280 HB2 0.19 -0.05 0.06 -0.04 3.95 4.10 2a1sA1 SER 280 HB3 0.12 0.40 -0.39 -0.04 3.93 4.02 2a1sA1 GLY 281 H 0.07 0.55 0.18 -0.55 8.43 8.68 2a1sA1 GLY 281 HA2 0.03 0.05 0.42 -0.51 4.01 3.99 2a1sA1 GLY 281 HA3 0.03 0.02 0.42 -0.51 4.01 3.98 2a1sA1 LYS 282 H 0.08 0.08 -0.79 -0.55 8.42 7.24 2a1sA1 LYS 282 HA -0.02 -0.02 0.17 -0.75 4.32 3.70 2a1sA1 LYS 282 HB2 -0.19 -0.02 -0.14 -0.04 1.87 1.48 2a1sA1 LYS 282 HB3 -0.26 -0.02 -0.10 -0.04 1.79 1.37 2a1sA1 LYS 282 HG2 0.04 0.12 -0.08 -0.04 1.46 1.50 2a1sA1 LYS 282 HG3 0.06 0.09 -0.06 -0.04 1.46 1.51 2a1sA1 LYS 282 HD2 -0.08 -0.03 -0.21 -0.04 1.69 1.33 2a1sA1 LYS 282 HD3 0.01 -0.12 0.01 -0.04 1.68 1.55 2a1sA1 LYS 282 HE2 0.05 -0.01 0.07 -0.04 2.99 3.06 2a1sA1 LYS 282 HE3 0.06 -0.08 0.07 -0.04 2.99 3.00 2a1sA1 LEU 283 H -0.08 0.13 0.17 -0.55 8.37 8.05 2a1sA1 LEU 283 HA -0.20 0.19 0.44 -0.75 4.35 4.03 2a1sA1 LEU 283 HB2 -0.18 0.06 0.12 -0.04 1.64 1.60 2a1sA1 LEU 283 HB3 -0.09 -0.06 0.19 -0.04 1.64 1.64 2a1sA1 LEU 283 HG -0.38 -0.05 -0.31 -0.04 1.64 0.86 2a1sA1 LEU 283 HD13 -0.63 0.02 -0.29 -0.04 0.93 -0.01 2a1sA1 LEU 283 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.61 2a1sA1 VAL 284 H -0.09 0.61 0.41 -0.55 8.24 8.62 2a1sA1 VAL 284 HA 0.18 0.11 0.87 -0.75 4.13 4.54 2a1sA1 VAL 284 HB -0.02 0.00 0.26 -0.04 2.12 2.32 2a1sA1 VAL 284 HG13 -0.10 -0.05 -0.17 -0.04 0.97 0.61 2a1sA1 VAL 284 HG23 0.45 0.08 -0.07 -0.04 0.95 1.37 2a1sA1 ILE 285 H 0.05 0.90 0.45 -0.55 8.25 9.09 2a1sA1 ILE 285 HA -0.21 0.13 0.90 -0.75 4.18 4.24 2a1sA1 ILE 285 HB -0.06 -0.04 0.18 -0.04 1.89 1.93 2a1sA1 ILE 285 HG12 -0.28 0.10 -0.10 -0.04 1.49 1.17 2a1sA1 ILE 285 HG13 -0.63 -0.03 -0.07 -0.04 1.21 0.45 2a1sA1 ILE 285 HG23 -0.24 -0.01 -0.05 -0.04 0.93 0.58 2a1sA1 ILE 285 HD13 -1.35 -0.01 -0.10 -0.04 0.88 -0.63 2a1sA1 GLY 286 H -0.10 0.68 0.54 -0.55 8.43 9.00 2a1sA1 GLY 286 HA2 -0.01 0.33 0.93 -0.51 4.01 4.74 2a1sA1 GLY 286 HA3 -0.05 -0.06 0.42 -0.51 4.01 3.80 2a1sA1 HIS 287 H 0.05 0.33 0.18 -0.55 8.41 8.42 2a1sA1 HIS 287 HA -0.05 -0.14 0.77 -0.75 4.63 4.46 2a1sA1 HIS 287 HB2 -0.06 0.14 -0.01 -0.04 3.26 3.29 2a1sA1 HIS 287 HB3 -0.05 0.06 0.12 -0.04 3.20 3.29 2a1sA1 HIS 287 HD2 -0.08 0.06 -0.07 -0.04 6.97 6.83 2a1sA1 HIS 287 HE1 -0.06 -0.06 0.06 -0.04 7.75 7.65 2a1sA1 ASN 288 H -0.43 0.05 0.17 -0.55 8.53 7.77 2a1sA1 ASN 288 HA -0.12 0.04 0.38 -0.75 4.76 4.30 2a1sA1 ASN 288 HB2 -0.20 -0.03 -0.09 -0.04 2.88 2.52 2a1sA1 ASN 288 HB3 0.03 0.10 0.33 -0.04 2.79 3.21 2a1sA1 ASN 288 HD21 -0.05 0.06 0.02 -0.04 7.03 7.02 2a1sA1 ASN 288 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.67 2a1sA1 MET 289 H -0.02 0.09 -0.08 -0.55 8.47 7.91 2a1sA1 MET 289 HA 0.08 0.19 0.18 -0.75 4.52 4.21 2a1sA1 MET 289 HB2 0.00 0.04 0.06 -0.04 2.15 2.21 2a1sA1 MET 289 HB3 -0.01 -0.08 -0.02 -0.04 2.03 1.89 2a1sA1 MET 289 HG2 -0.01 -0.11 -0.02 -0.04 2.63 2.45 2a1sA1 MET 289 HG3 -0.00 0.06 -0.17 -0.04 2.56 2.41 2a1sA1 MET 289 HE3 -0.21 0.04 -0.14 -0.04 2.10 1.74 2a1sA1 LEU 290 H 0.08 0.13 -0.24 -0.55 8.37 7.79 2a1sA1 LEU 290 HA 0.14 0.06 0.24 -0.75 4.35 4.03 2a1sA1 LEU 290 HB2 0.11 0.05 0.14 -0.04 1.64 1.90 2a1sA1 LEU 290 HB3 0.09 0.00 0.11 -0.04 1.64 1.81 2a1sA1 LEU 290 HG 0.09 0.14 0.05 -0.04 1.64 1.87 2a1sA1 LEU 290 HD13 0.03 0.00 -0.24 -0.04 0.93 0.68 2a1sA1 LEU 290 HD23 0.16 -0.02 -0.00 -0.04 0.89 0.98 2a1sA1 LEU 291 H 0.14 0.17 -0.17 -0.55 8.37 7.97 2a1sA1 LEU 291 HA 0.02 0.10 0.42 -0.75 4.35 4.13 2a1sA1 LEU 291 HB2 0.29 0.02 0.07 -0.04 1.64 1.98 2a1sA1 LEU 291 HB3 0.06 0.05 0.02 -0.04 1.64 1.73 2a1sA1 LEU 291 HG -0.01 -0.00 -0.03 -0.04 1.64 1.56 2a1sA1 LEU 291 HD13 0.09 -0.02 0.02 -0.04 0.93 0.98 2a1sA1 LEU 291 HD23 0.06 0.02 0.04 -0.04 0.89 0.97 2a1sA1 ASP 292 H 0.24 0.14 -0.22 -0.55 8.40 8.01 2a1sA1 ASP 292 HA 0.41 0.05 0.55 -0.75 4.63 4.89 2a1sA1 ASP 292 HB2 0.14 0.06 0.16 -0.04 2.71 3.03 2a1sA1 ASP 292 HB3 0.17 0.04 -0.08 -0.04 2.70 2.79 2a1sA1 VAL 293 H 0.19 0.59 -0.06 -0.55 8.24 8.42 2a1sA1 VAL 293 HA 0.48 0.07 0.36 -0.75 4.13 4.30 2a1sA1 VAL 293 HB 0.27 0.06 0.09 -0.04 2.12 2.50 2a1sA1 VAL 293 HG13 0.38 0.01 -0.16 -0.04 0.97 1.16 2a1sA1 VAL 293 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 2a1sA1 MET 294 H 0.23 0.64 0.01 -0.55 8.47 8.80 2a1sA1 MET 294 HA 0.34 0.00 0.26 -0.75 4.52 4.36 2a1sA1 MET 294 HB2 -0.07 0.01 0.13 -0.04 2.15 2.18 2a1sA1 MET 294 HB3 -0.22 0.01 -0.07 -0.04 2.03 1.71 2a1sA1 MET 294 HG2 -0.54 -0.03 0.00 -0.04 2.63 2.03 2a1sA1 MET 294 HG3 0.07 0.05 0.05 -0.04 2.56 2.68 2a1sA1 MET 294 HE3 -0.39 0.02 -0.12 -0.04 2.10 1.57 2a1sA1 HIS 295 H 0.10 0.42 -0.38 -0.55 8.41 8.01 2a1sA1 HIS 295 HA -0.01 0.04 0.35 -0.75 4.63 4.25 2a1sA1 HIS 295 HB2 -0.06 0.18 0.17 -0.04 3.26 3.50 2a1sA1 HIS 295 HB3 -0.01 -0.08 -0.06 -0.04 3.20 3.01 2a1sA1 HIS 295 HD2 -0.10 0.02 0.04 -0.04 6.97 6.88 2a1sA1 HIS 295 HE1 -0.43 0.00 -0.07 -0.04 7.75 7.20 2a1sA1 THR 296 H 0.36 0.48 -0.23 -0.55 8.28 8.34 2a1sA1 THR 296 HA 0.45 0.00 0.40 -0.75 4.39 4.49 2a1sA1 THR 296 HB 0.51 0.06 0.19 -0.04 4.32 5.03 2a1sA1 THR 296 HG23 0.38 -0.01 -0.13 -0.04 1.22 1.41 2a1sA1 VAL 297 H 0.28 0.53 -0.01 -0.55 8.24 8.48 2a1sA1 VAL 297 HA 0.18 -0.00 0.32 -0.75 4.13 3.88 2a1sA1 VAL 297 HB 0.04 0.00 -0.00 -0.04 2.12 2.12 2a1sA1 VAL 297 HG13 0.34 0.09 -0.04 -0.04 0.97 1.31 2a1sA1 VAL 297 HG23 0.28 -0.01 -0.09 -0.04 0.95 1.08 2a1sA1 HIS 298 H 0.22 0.38 -0.45 -0.55 8.41 8.02 2a1sA1 HIS 298 HA 0.07 0.10 0.34 -0.75 4.63 4.38 2a1sA1 HIS 298 HB2 -0.01 0.02 0.13 -0.04 3.26 3.37 2a1sA1 HIS 298 HB3 -0.02 0.11 0.12 -0.04 3.20 3.37 2a1sA1 HIS 298 HD2 0.01 0.07 -0.08 -0.04 6.97 6.92 2a1sA1 HIS 298 HE1 -0.03 0.01 0.04 -0.04 7.75 7.73 2a1sA1 GLN 299 H -0.11 0.40 -0.21 -0.55 8.47 8.01 2a1sA1 GLN 299 HA -0.11 0.13 0.64 -0.75 4.36 4.26 2a1sA1 GLN 299 HB2 -1.02 0.12 0.14 -0.04 2.15 1.35 2a1sA1 GLN 299 HB3 -1.03 -0.04 -0.08 -0.04 2.02 0.83 2a1sA1 GLN 299 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.38 2a1sA1 GLN 299 HG3 0.07 0.00 -0.05 -0.04 2.39 2.37 2a1sA1 GLN 299 HE21 -0.08 0.20 0.10 -0.04 6.97 7.15 2a1sA1 GLN 299 HE22 -0.67 0.00 -0.04 -0.04 7.69 6.94 2a1sA1 PHE 300 H -0.12 0.59 0.05 -0.55 8.34 8.30 2a1sA1 PHE 300 HA 0.07 0.16 0.56 -0.75 4.62 4.66 2a1sA1 PHE 300 HB2 -0.07 0.05 -0.05 -0.04 3.15 3.04 2a1sA1 PHE 300 HB3 -0.19 -0.06 0.09 -0.04 3.06 2.85 2a1sA1 PHE 300 HD2 -0.06 -0.00 -0.12 -0.04 7.28 7.05 2a1sA1 PHE 300 HE2 -0.42 -0.01 -0.14 -0.04 7.38 6.77 2a1sA1 PHE 300 HZ -0.11 0.05 -0.12 -0.04 7.32 7.10 2a1sA1 TYR 301 H 0.17 0.24 -0.30 -0.55 8.29 7.84 2a1sA1 TYR 301 HA 0.12 0.13 0.88 -0.75 4.56 4.94 2a1sA1 TYR 301 HB2 0.05 0.03 -0.13 -0.04 3.06 2.97 2a1sA1 TYR 301 HB3 0.05 0.05 0.21 -0.04 2.98 3.25 2a1sA1 TYR 301 HD2 0.03 0.05 0.00 -0.04 7.15 7.19 2a1sA1 TYR 301 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 2a1sA1 CYS 302 H 0.21 0.65 0.22 -0.55 8.50 9.02 2a1sA1 CYS 302 HA -0.08 0.02 0.60 -0.75 4.58 4.37 2a1sA1 CYS 302 HB2 -0.33 0.00 -0.15 -0.04 2.97 2.45 2a1sA1 CYS 302 HB3 0.02 -0.04 -0.07 -0.04 2.97 2.84 2a1sA1 PRO 303 HA -0.25 0.06 0.54 -0.51 4.44 4.27 2a1sA1 PRO 303 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 2a1sA1 PRO 303 HB3 -0.18 0.06 0.13 -0.04 2.02 1.99 2a1sA1 PRO 303 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 2a1sA1 PRO 303 HG3 -0.08 0.04 0.09 -0.04 2.03 2.04 2a1sA1 PRO 303 HD2 -0.06 -0.01 0.22 -0.04 3.68 3.78 2a1sA1 PRO 303 HD3 -0.10 0.15 0.13 -0.04 3.65 3.79 2a1sA1 LEU 304 H 0.48 0.05 0.20 -0.55 8.37 8.56 2a1sA1 LEU 304 HA 0.26 0.04 0.25 -0.75 4.35 4.14 2a1sA1 LEU 304 HB2 0.07 -0.02 0.09 -0.04 1.64 1.73 2a1sA1 LEU 304 HB3 0.16 0.02 0.02 -0.04 1.64 1.79 2a1sA1 LEU 304 HG 0.26 -0.00 0.12 -0.04 1.64 1.98 2a1sA1 LEU 304 HD13 -0.26 -0.02 -0.01 -0.04 0.93 0.60 2a1sA1 LEU 304 HD23 0.35 0.05 0.01 -0.04 0.89 1.25 2a1sA1 PRO 305 HA 0.10 0.16 0.46 -0.51 4.44 4.65 2a1sA1 PRO 305 HB2 0.11 -0.20 0.05 -0.04 2.28 2.20 2a1sA1 PRO 305 HB3 0.11 0.11 0.05 -0.04 2.02 2.24 2a1sA1 PRO 305 HG2 0.20 0.00 -0.14 -0.04 2.03 2.05 2a1sA1 PRO 305 HG3 0.16 0.08 -0.37 -0.04 2.03 1.86 2a1sA1 PRO 305 HD2 0.39 0.04 0.12 -0.04 3.68 4.18 2a1sA1 PRO 305 HD3 0.25 0.22 0.06 -0.04 3.65 4.14 2a1sA1 ALA 306 H 0.09 0.09 0.14 -0.55 8.40 8.17 2a1sA1 ALA 306 HA 0.10 0.19 0.32 -0.75 4.34 4.20 2a1sA1 ALA 306 HB3 0.05 0.00 0.07 -0.04 1.41 1.50 2a1sA1 ASP 307 H 0.09 0.03 -0.07 -0.55 8.40 7.91 2a1sA1 ASP 307 HA 0.07 0.21 0.77 -0.75 4.63 4.93 2a1sA1 ASP 307 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 2a1sA1 ASP 307 HB3 -0.01 -0.18 0.08 -0.04 2.70 2.55 2a1sA1 LEU 308 H -0.08 0.19 0.16 -0.55 8.37 8.09 2a1sA1 LEU 308 HA -1.14 0.18 0.53 -0.75 4.35 3.17 2a1sA1 LEU 308 HB2 -0.19 0.05 0.10 -0.04 1.64 1.55 2a1sA1 LEU 308 HB3 -0.10 -0.04 0.09 -0.04 1.64 1.54 2a1sA1 LEU 308 HG -0.09 0.03 -0.25 -0.04 1.64 1.29 2a1sA1 LEU 308 HD13 -0.13 0.02 0.02 -0.04 0.93 0.80 2a1sA1 LEU 308 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 2a1sA1 SER 309 H -0.07 0.06 -0.18 -0.55 8.46 7.73 2a1sA1 SER 309 HA -0.04 0.16 0.31 -0.75 4.49 4.16 2a1sA1 SER 309 HB2 -0.02 0.10 0.01 -0.04 3.95 4.01 2a1sA1 SER 309 HB3 -0.02 0.02 0.05 -0.04 3.93 3.93 2a1sA1 GLU 310 H -0.01 0.02 -0.32 -0.55 8.60 7.75 2a1sA1 GLU 310 HA 0.01 0.14 0.51 -0.75 4.29 4.19 2a1sA1 GLU 310 HB2 0.06 0.03 0.05 -0.04 2.09 2.19 2a1sA1 GLU 310 HB3 0.07 0.09 -0.01 -0.04 1.99 2.10 2a1sA1 GLU 310 HG2 0.03 0.09 0.01 -0.04 2.34 2.43 2a1sA1 GLU 310 HG3 0.02 -0.10 0.00 -0.04 2.34 2.23 2a1sA1 PHE 311 H 0.05 0.28 -0.31 -0.55 8.34 7.80 2a1sA1 PHE 311 HA 0.03 0.08 0.51 -0.75 4.62 4.49 2a1sA1 PHE 311 HB2 -0.07 0.09 0.07 -0.04 3.15 3.20 2a1sA1 PHE 311 HB3 -0.39 0.13 0.13 -0.04 3.06 2.89 2a1sA1 PHE 311 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 2a1sA1 PHE 311 HE2 0.10 0.02 -0.09 -0.04 7.38 7.37 2a1sA1 PHE 311 HZ 0.12 -0.04 -0.13 -0.04 7.32 7.23 2a1sA1 LYS 312 H -0.05 0.38 -0.18 -0.55 8.42 8.02 2a1sA1 LYS 312 HA -0.29 0.03 0.31 -0.75 4.32 3.61 2a1sA1 LYS 312 HB2 -0.06 0.11 0.07 -0.04 1.87 1.95 2a1sA1 LYS 312 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.68 2a1sA1 LYS 312 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.37 2a1sA1 LYS 312 HG3 -0.03 0.14 0.04 -0.04 1.46 1.57 2a1sA1 LYS 312 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 2a1sA1 LYS 312 HD3 -0.02 0.19 0.07 -0.04 1.68 1.89 2a1sA1 LYS 312 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2a1sA1 LYS 312 HE3 -0.03 -0.13 -0.11 -0.04 2.99 2.68 2a1sA1 GLU 313 H -0.06 0.21 -0.54 -0.55 8.60 7.66 2a1sA1 GLU 313 HA -0.05 0.08 0.49 -0.75 4.29 4.05 2a1sA1 GLU 313 HB2 -0.01 0.08 0.18 -0.04 2.09 2.30 2a1sA1 GLU 313 HB3 -0.00 0.00 -0.05 -0.04 1.99 1.90 2a1sA1 GLU 313 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 2a1sA1 GLU 313 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.26 2a1sA1 MET 314 H -0.05 0.44 -0.01 -0.55 8.47 8.31 2a1sA1 MET 314 HA -0.02 0.03 0.42 -0.75 4.52 4.19 2a1sA1 MET 314 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 2a1sA1 MET 314 HB3 0.10 -0.02 0.00 -0.04 2.03 2.07 2a1sA1 MET 314 HG2 0.14 -0.05 0.04 -0.04 2.63 2.71 2a1sA1 MET 314 HG3 0.12 0.11 0.05 -0.04 2.56 2.80 2a1sA1 MET 314 HE3 0.28 0.01 -0.10 -0.04 2.10 2.24 2a1sA1 THR 315 H -0.32 0.54 -0.26 -0.55 8.28 7.69 2a1sA1 THR 315 HA -0.18 -0.03 0.25 -0.75 4.39 3.68 2a1sA1 THR 315 HB -0.32 0.13 0.01 -0.04 4.32 4.10 2a1sA1 THR 315 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 2a1sA1 THR 316 H -0.13 0.28 -0.51 -0.55 8.28 7.37 2a1sA1 THR 316 HA -0.04 0.18 0.32 -0.75 4.39 4.10 2a1sA1 THR 316 HB -0.06 0.10 0.10 -0.04 4.32 4.41 2a1sA1 THR 316 HG23 -0.03 0.00 0.02 -0.04 1.22 1.18 2a1sA1 CYS 317 H -0.15 0.27 -0.12 -0.55 8.50 7.95 2a1sA1 CYS 317 HA -0.12 0.01 0.44 -0.75 4.58 4.15 2a1sA1 CYS 317 HB2 -0.53 0.17 0.20 -0.04 2.97 2.77 2a1sA1 CYS 317 HB3 -0.43 -0.04 -0.06 -0.04 2.97 2.40 2a1sA1 VAL 318 H -0.36 0.29 -0.26 -0.55 8.24 7.37 2a1sA1 VAL 318 HA -0.39 0.07 0.30 -0.75 4.13 3.37 2a1sA1 VAL 318 HB -0.55 -0.00 -0.01 -0.04 2.12 1.51 2a1sA1 VAL 318 HG13 -0.79 -0.02 -0.13 -0.04 0.97 0.00 2a1sA1 VAL 318 HG23 -0.64 0.02 -0.05 -0.04 0.95 0.24 2a1sA1 PHE 319 H -0.12 0.53 -0.24 -0.55 8.34 7.96 2a1sA1 PHE 319 HA -0.01 0.20 0.75 -0.75 4.62 4.81 2a1sA1 PHE 319 HB2 -0.04 0.04 0.11 -0.04 3.15 3.23 2a1sA1 PHE 319 HB3 -0.01 -0.08 -0.02 -0.04 3.06 2.91 2a1sA1 PHE 319 HD2 0.05 0.05 -0.04 -0.04 7.28 7.30 2a1sA1 PHE 319 HE2 0.16 -0.04 -0.07 -0.04 7.38 7.39 2a1sA1 PHE 319 HZ 0.27 -0.05 -0.12 -0.04 7.32 7.38 2a1sA1 PRO 320 HA -0.01 -0.03 0.59 -0.51 4.44 4.47 2a1sA1 PRO 320 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.22 2a1sA1 PRO 320 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 2a1sA1 PRO 320 HG2 0.02 0.00 0.14 -0.04 2.03 2.15 2a1sA1 PRO 320 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 2a1sA1 PRO 320 HD2 0.05 0.14 -0.00 -0.04 3.68 3.83 2a1sA1 PRO 320 HD3 -0.05 0.27 -0.43 -0.04 3.65 3.40 2a1sA1 ARG 321 H 0.03 0.20 -0.38 -0.55 8.46 7.75 2a1sA1 ARG 321 HA -0.17 0.07 0.92 -0.75 4.34 4.41 2a1sA1 ARG 321 HB2 -0.09 0.05 -0.17 -0.04 1.90 1.64 2a1sA1 ARG 321 HB3 -0.14 0.15 -0.03 -0.04 1.80 1.74 2a1sA1 ARG 321 HG2 -0.79 -0.09 -0.04 -0.04 1.67 0.70 2a1sA1 ARG 321 HG3 -0.30 0.00 0.02 -0.04 1.67 1.35 2a1sA1 ARG 321 HD2 -0.24 -0.09 -0.09 -0.04 3.22 2.76 2a1sA1 ARG 321 HD3 -0.47 -0.02 -0.02 -0.04 3.22 2.66 2a1sA1 LEU 322 H -0.19 0.18 0.24 -0.55 8.37 8.06 2a1sA1 LEU 322 HA -0.16 0.38 0.98 -0.75 4.35 4.80 2a1sA1 LEU 322 HB2 -0.11 0.09 -0.10 -0.04 1.64 1.48 2a1sA1 LEU 322 HB3 -0.03 0.09 -0.09 -0.04 1.64 1.57 2a1sA1 LEU 322 HG -0.14 -0.05 -0.09 -0.04 1.64 1.32 2a1sA1 LEU 322 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2a1sA1 LEU 322 HD23 -0.01 -0.03 -0.37 -0.04 0.89 0.44 2a1sA1 LEU 323 H -0.15 0.56 0.39 -0.55 8.37 8.63 2a1sA1 LEU 323 HA 0.03 0.15 0.70 -0.75 4.35 4.48 2a1sA1 LEU 323 HB2 0.06 0.10 -0.15 -0.04 1.64 1.61 2a1sA1 LEU 323 HB3 -0.23 -0.02 -0.02 -0.04 1.64 1.33 2a1sA1 LEU 323 HG 0.10 0.04 -0.07 -0.04 1.64 1.67 2a1sA1 LEU 323 HD13 0.23 0.02 -0.13 -0.04 0.93 1.01 2a1sA1 LEU 323 HD23 -0.15 -0.04 -0.43 -0.04 0.89 0.23 2a1sA1 ASP 324 H 0.02 0.39 0.17 -0.55 8.40 8.43 2a1sA1 ASP 324 HA -0.06 0.12 0.82 -0.75 4.63 4.76 2a1sA1 ASP 324 HB2 -0.01 0.19 0.10 -0.04 2.71 2.95 2a1sA1 ASP 324 HB3 -0.00 0.04 0.27 -0.04 2.70 2.96 2a1sA1 THR 325 H -0.05 0.82 0.41 -0.55 8.28 8.91 2a1sA1 THR 325 HA -0.08 0.12 0.43 -0.75 4.39 4.10 2a1sA1 THR 325 HB -0.04 0.05 -0.00 -0.04 4.32 4.29 2a1sA1 THR 325 HG23 -0.04 0.08 0.08 -0.04 1.22 1.30 2a1sA1 LYS 326 H -0.22 -0.09 -0.04 -0.55 8.42 7.52 2a1sA1 LYS 326 HA -0.10 0.25 0.58 -0.75 4.32 4.29 2a1sA1 LYS 326 HB2 -1.01 -0.08 0.16 -0.04 1.87 0.91 2a1sA1 LYS 326 HB3 -0.32 -0.14 0.08 -0.04 1.79 1.37 2a1sA1 LYS 326 HG2 -0.17 0.04 -0.10 -0.04 1.46 1.19 2a1sA1 LYS 326 HG3 -0.12 0.28 0.05 -0.04 1.46 1.63 2a1sA1 LYS 326 HD2 -0.27 -0.03 -0.00 -0.04 1.69 1.35 2a1sA1 LYS 326 HD3 -0.24 -0.10 0.01 -0.04 1.68 1.31 2a1sA1 LYS 326 HE2 -0.12 0.01 -0.04 -0.04 2.99 2.80 2a1sA1 LYS 326 HE3 -0.18 0.05 -0.07 -0.04 2.99 2.76 2a1sA1 LEU 327 H -0.07 0.07 -0.21 -0.55 8.37 7.62 2a1sA1 LEU 327 HA -0.02 0.09 0.51 -0.75 4.35 4.18 2a1sA1 LEU 327 HB2 0.03 -0.05 0.17 -0.04 1.64 1.74 2a1sA1 LEU 327 HB3 0.09 0.16 -0.12 -0.04 1.64 1.74 2a1sA1 LEU 327 HG 0.11 0.06 -0.09 -0.04 1.64 1.68 2a1sA1 LEU 327 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 2a1sA1 LEU 327 HD23 0.13 0.02 -0.32 -0.04 0.89 0.68 2a1sA1 MET 328 H -0.00 0.52 0.08 -0.55 8.47 8.52 2a1sA1 MET 328 HA 0.17 0.10 0.44 -0.75 4.52 4.47 2a1sA1 MET 328 HB2 -0.09 -0.01 0.07 -0.04 2.15 2.07 2a1sA1 MET 328 HB3 -0.20 -0.00 0.12 -0.04 2.03 1.91 2a1sA1 MET 328 HG2 -0.83 0.03 -0.22 -0.04 2.63 1.56 2a1sA1 MET 328 HG3 -0.99 0.04 -0.01 -0.04 2.56 1.57 2a1sA1 MET 328 HE3 -0.57 0.01 -0.10 -0.04 2.10 1.40 2a1sA1 ALA 329 H -0.12 0.37 -0.39 -0.55 8.40 7.71 2a1sA1 ALA 329 HA -0.16 0.08 0.35 -0.75 4.34 3.85 2a1sA1 ALA 329 HB3 -0.12 -0.00 0.03 -0.04 1.41 1.27 2a1sA1 SER 330 H 0.01 0.26 -0.48 -0.55 8.46 7.70 2a1sA1 SER 330 HA 0.03 0.11 0.68 -0.75 4.49 4.55 2a1sA1 SER 330 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2a1sA1 SER 330 HB3 -0.02 -0.09 0.16 -0.04 3.93 3.94 2a1sA1 THR 331 H 0.18 0.40 -0.49 -0.55 8.28 7.81 2a1sA1 THR 331 HA 0.12 0.04 0.85 -0.75 4.39 4.65 2a1sA1 THR 331 HB 0.41 0.15 0.11 -0.04 4.32 4.95 2a1sA1 THR 331 HG23 0.14 0.05 -0.01 -0.04 1.22 1.36 2a1sA1 GLN 332 H 0.09 0.13 0.12 -0.55 8.47 8.26 2a1sA1 GLN 332 HA 0.06 -0.19 0.44 -0.75 4.36 3.93 2a1sA1 GLN 332 HB2 0.00 0.04 0.07 -0.04 2.15 2.22 2a1sA1 GLN 332 HB3 -0.05 0.08 0.04 -0.04 2.02 2.05 2a1sA1 GLN 332 HG2 0.02 0.00 0.08 -0.04 2.40 2.46 2a1sA1 GLN 332 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 2a1sA1 GLN 332 HE21 0.03 0.05 -0.19 -0.04 6.97 6.82 2a1sA1 GLN 332 HE22 0.03 0.04 -0.06 -0.04 7.69 7.65 2a1sA1 PRO 333 HA -0.10 -0.03 0.33 -0.51 4.44 4.13 2a1sA1 PRO 333 HB2 -0.24 0.05 0.11 -0.04 2.28 2.16 2a1sA1 PRO 333 HB3 -0.52 0.02 0.09 -0.04 2.02 1.57 2a1sA1 PRO 333 HG2 -0.82 0.06 -0.11 -0.04 2.03 1.13 2a1sA1 PRO 333 HG3 -0.53 0.06 0.05 -0.04 2.03 1.57 2a1sA1 PRO 333 HD2 -0.35 0.15 0.15 -0.04 3.68 3.59 2a1sA1 PRO 333 HD3 -0.07 0.11 0.31 -0.04 3.65 3.95 2a1sA1 PHE 334 H 0.14 0.54 0.17 -0.55 8.34 8.64 2a1sA1 PHE 334 HA 0.18 0.15 0.61 -0.75 4.62 4.80 2a1sA1 PHE 334 HB2 0.06 0.23 0.09 -0.04 3.15 3.48 2a1sA1 PHE 334 HB3 0.06 -0.06 0.04 -0.04 3.06 3.07 2a1sA1 PHE 334 HD2 0.15 0.18 -0.04 -0.04 7.28 7.52 2a1sA1 PHE 334 HE2 -0.04 0.04 -0.02 -0.04 7.38 7.32 2a1sA1 PHE 334 HZ -0.03 0.10 -0.15 -0.04 7.32 7.20 2a1sA1 LYS 335 H 0.18 0.12 -0.48 -0.55 8.42 7.69 2a1sA1 LYS 335 HA 0.10 0.26 0.36 -0.75 4.32 4.29 2a1sA1 LYS 335 HB2 0.10 0.03 -0.46 -0.04 1.87 1.50 2a1sA1 LYS 335 HB3 0.08 -0.13 -0.18 -0.04 1.79 1.52 2a1sA1 LYS 335 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.34 2a1sA1 LYS 335 HG3 0.04 -0.01 -0.27 -0.04 1.46 1.18 2a1sA1 LYS 335 HD2 0.04 0.08 0.09 -0.04 1.69 1.85 2a1sA1 LYS 335 HD3 0.04 0.03 0.00 -0.04 1.68 1.72 2a1sA1 LYS 335 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2a1sA1 LYS 335 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 2a1sA1 ASP 336 H 0.08 0.06 -0.60 -0.55 8.40 7.40 2a1sA1 ASP 336 HA 0.04 0.08 0.34 -0.75 4.63 4.34 2a1sA1 ASP 336 HB2 0.03 -0.10 -0.02 -0.04 2.71 2.58 2a1sA1 ASP 336 HB3 0.06 0.15 -0.09 -0.04 2.70 2.77 2a1sA1 ILE 337 H 0.11 0.32 -0.54 -0.55 8.25 7.59 2a1sA1 ILE 337 HA 0.06 0.11 0.79 -0.75 4.18 4.38 2a1sA1 ILE 337 HB 0.14 0.07 0.05 -0.04 1.89 2.11 2a1sA1 ILE 337 HG12 0.04 0.02 -0.12 -0.04 1.49 1.38 2a1sA1 ILE 337 HG13 0.08 -0.14 -0.46 -0.04 1.21 0.65 2a1sA1 ILE 337 HG23 0.04 -0.01 -0.02 -0.04 0.93 0.90 2a1sA1 ILE 337 HD13 0.03 0.01 -0.03 -0.04 0.88 0.85 2a1sA1 ILE 338 H 0.11 0.39 0.11 -0.55 8.25 8.31 2a1sA1 ILE 338 HA 0.04 0.10 0.88 -0.75 4.18 4.45 2a1sA1 ILE 338 HB 0.06 0.16 0.07 -0.04 1.89 2.14 2a1sA1 ILE 338 HG12 -0.05 -0.01 -0.08 -0.04 1.49 1.31 2a1sA1 ILE 338 HG13 0.15 -0.02 -0.32 -0.04 1.21 0.98 2a1sA1 ILE 338 HG23 -0.03 -0.07 -0.20 -0.04 0.93 0.58 2a1sA1 ILE 338 HD13 -0.10 0.00 -0.06 -0.04 0.88 0.68 2a1sA1 ASN 339 H 0.01 0.15 0.13 -0.55 8.53 8.27 2a1sA1 ASN 339 HA 0.01 0.24 0.68 -0.75 4.76 4.94 2a1sA1 ASN 339 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 2a1sA1 ASN 339 HB3 0.00 -0.04 0.11 -0.04 2.79 2.82 2a1sA1 ASN 339 HD21 0.02 0.05 -0.09 -0.04 7.03 6.97 2a1sA1 ASN 339 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 2a1sA1 ASN 340 H -0.01 0.19 -0.13 -0.55 8.53 8.03 2a1sA1 ASN 340 HA -0.02 0.10 0.57 -0.75 4.76 4.66 2a1sA1 ASN 340 HB2 -0.01 0.15 -0.17 -0.04 2.88 2.81 2a1sA1 ASN 340 HB3 -0.02 0.01 0.01 -0.04 2.79 2.76 2a1sA1 ASN 340 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.92 2a1sA1 ASN 340 HD22 -0.02 0.11 0.01 -0.04 7.74 7.80 2a1sA1 THR 341 H -0.02 0.16 0.02 -0.55 8.28 7.89 2a1sA1 THR 341 HA -0.02 0.25 0.43 -0.75 4.39 4.29 2a1sA1 THR 341 HB -0.03 0.01 0.13 -0.04 4.32 4.38 2a1sA1 THR 341 HG23 -0.03 0.04 -0.25 -0.04 1.22 0.94 2a1sA1 SER 342 H -0.00 0.06 -0.24 -0.55 8.46 7.72 2a1sA1 SER 342 HA 0.12 0.10 0.62 -0.75 4.49 4.58 2a1sA1 SER 342 HB2 -0.00 0.09 0.08 -0.04 3.95 4.08 2a1sA1 SER 342 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95 2a1sA1 LEU 343 H -0.23 0.15 0.12 -0.55 8.37 7.87 2a1sA1 LEU 343 HA -0.35 0.14 0.23 -0.75 4.35 3.62 2a1sA1 LEU 343 HB2 -0.90 -0.01 0.11 -0.04 1.64 0.81 2a1sA1 LEU 343 HB3 -0.25 -0.02 0.06 -0.04 1.64 1.39 2a1sA1 LEU 343 HG -0.20 0.04 -0.15 -0.04 1.64 1.28 2a1sA1 LEU 343 HD13 -0.35 0.00 -0.07 -0.04 0.93 0.47 2a1sA1 LEU 343 HD23 -0.18 0.03 -0.02 -0.04 0.89 0.68 2a1sA1 ALA 344 H -0.08 0.05 -0.16 -0.55 8.40 7.66 2a1sA1 ALA 344 HA -0.02 0.17 0.43 -0.75 4.34 4.17 2a1sA1 ALA 344 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 2a1sA1 GLU 345 H -0.04 0.01 -0.20 -0.55 8.60 7.82 2a1sA1 GLU 345 HA -0.03 0.11 0.40 -0.75 4.29 4.02 2a1sA1 GLU 345 HB2 -0.03 -0.12 0.02 -0.04 2.09 1.93 2a1sA1 GLU 345 HB3 -0.03 0.10 -0.01 -0.04 1.99 2.01 2a1sA1 GLU 345 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 2a1sA1 GLU 345 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 2a1sA1 LEU 346 H -0.08 0.38 -0.35 -0.55 8.37 7.78 2a1sA1 LEU 346 HA -0.12 0.10 0.49 -0.75 4.35 4.08 2a1sA1 LEU 346 HB2 -0.07 0.05 -0.16 -0.04 1.64 1.42 2a1sA1 LEU 346 HB3 -0.13 -0.03 -0.06 -0.04 1.64 1.38 2a1sA1 LEU 346 HG -0.18 0.01 -0.19 -0.04 1.64 1.24 2a1sA1 LEU 346 HD13 -0.17 0.00 -0.02 -0.04 0.93 0.70 2a1sA1 LEU 346 HD23 -0.05 -0.00 -0.19 -0.04 0.89 0.61 2a1sA1 GLU 347 H -0.11 0.46 -0.15 -0.55 8.60 8.25 2a1sA1 GLU 347 HA -0.14 0.07 0.36 -0.75 4.29 3.83 2a1sA1 GLU 347 HB2 -0.10 -0.02 0.04 -0.04 2.09 1.97 2a1sA1 GLU 347 HB3 -0.12 0.03 0.09 -0.04 1.99 1.95 2a1sA1 GLU 347 HG2 -0.05 -0.03 0.11 -0.04 2.34 2.32 2a1sA1 GLU 347 HG3 -0.05 0.08 -0.18 -0.04 2.34 2.16 2a1sA1 LYS 348 H -0.06 0.19 -0.51 -0.55 8.42 7.48 2a1sA1 LYS 348 HA -0.03 0.11 0.65 -0.75 4.32 4.29 2a1sA1 LYS 348 HB2 -0.03 0.08 0.11 -0.04 1.87 1.98 2a1sA1 LYS 348 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.67 2a1sA1 LYS 348 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.40 2a1sA1 LYS 348 HG3 -0.02 0.13 0.00 -0.04 1.46 1.54 2a1sA1 LYS 348 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2a1sA1 LYS 348 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 2a1sA1 LYS 348 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2a1sA1 LYS 348 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 2a1sA1 ARG 349 H -0.08 0.38 -0.04 -0.55 8.46 8.16 2a1sA1 ARG 349 HA -0.03 0.02 0.36 -0.75 4.34 3.94 2a1sA1 ARG 349 HB2 -0.05 -0.02 0.18 -0.04 1.90 1.97 2a1sA1 ARG 349 HB3 -0.14 0.04 0.15 -0.04 1.80 1.81 2a1sA1 ARG 349 HG2 -0.00 -0.09 0.07 -0.04 1.67 1.61 2a1sA1 ARG 349 HG3 -0.04 0.06 -0.09 -0.04 1.67 1.56 2a1sA1 ARG 349 HD2 0.02 -0.06 0.14 -0.04 3.22 3.28 2a1sA1 ARG 349 HD3 0.03 -0.05 0.07 -0.04 3.22 3.23 2a1sA1 LEU 350 H -0.21 0.46 -0.28 -0.55 8.37 7.80 2a1sA1 LEU 350 HA -0.72 0.13 0.28 -0.75 4.35 3.28 2a1sA1 LEU 350 HB2 -0.25 0.01 -0.01 -0.04 1.64 1.35 2a1sA1 LEU 350 HB3 -0.35 -0.02 0.08 -0.04 1.64 1.31 2a1sA1 LEU 350 HG -0.44 0.02 0.00 -0.04 1.64 1.18 2a1sA1 LEU 350 HD13 -0.29 -0.00 -0.06 -0.04 0.93 0.54 2a1sA1 LEU 350 HD23 -1.13 -0.00 -0.12 -0.04 0.89 -0.40 2a1sA1 LYS 351 H -0.06 0.26 -0.70 -0.55 8.42 7.37 2a1sA1 LYS 351 HA 0.02 0.10 0.71 -0.75 4.32 4.39 2a1sA1 LYS 351 HB2 -0.00 0.09 0.02 -0.04 1.87 1.94 2a1sA1 LYS 351 HB3 0.02 -0.09 0.04 -0.04 1.79 1.72 2a1sA1 LYS 351 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.30 2a1sA1 LYS 351 HG3 -0.03 0.31 0.02 -0.04 1.46 1.72 2a1sA1 LYS 351 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2a1sA1 LYS 351 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 2a1sA1 LYS 351 HE2 0.02 -0.09 -0.02 -0.04 2.99 2.86 2a1sA1 LYS 351 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 2a1sA1 GLU 352 H 0.03 0.24 -0.07 -0.55 8.60 8.25 2a1sA1 GLU 352 HA 0.05 -0.01 0.58 -0.75 4.29 4.15 2a1sA1 GLU 352 HB2 0.08 0.15 0.11 -0.04 2.09 2.39 2a1sA1 GLU 352 HB3 0.04 -0.09 0.14 -0.04 1.99 2.05 2a1sA1 GLU 352 HG2 0.02 -0.08 0.03 -0.04 2.34 2.26 2a1sA1 GLU 352 HG3 0.01 0.16 0.09 -0.04 2.34 2.56 2a1sA1 THR 353 H 0.03 -0.01 0.18 -0.55 8.28 7.93 2a1sA1 THR 353 HA -0.01 0.18 0.45 -0.75 4.39 4.26 2a1sA1 THR 353 HB -0.00 0.02 0.14 -0.04 4.32 4.44 2a1sA1 THR 353 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 2a1sA1 PRO 354 HA -0.11 -0.00 0.32 -0.51 4.44 4.14 2a1sA1 PRO 354 HB2 -0.17 0.04 0.15 -0.04 2.28 2.26 2a1sA1 PRO 354 HB3 -0.13 -0.04 0.10 -0.04 2.02 1.91 2a1sA1 PRO 354 HG2 -1.10 0.05 -0.05 -0.04 2.03 0.89 2a1sA1 PRO 354 HG3 -0.27 -0.01 0.05 -0.04 2.03 1.75 2a1sA1 PRO 354 HD2 -0.45 0.13 0.15 -0.04 3.68 3.46 2a1sA1 PRO 354 HD3 -0.16 0.05 0.26 -0.04 3.65 3.75 2a1sA1 PHE 355 H 0.02 0.52 0.17 -0.55 8.34 8.50 2a1sA1 PHE 355 HA -0.02 0.08 0.68 -0.75 4.62 4.61 2a1sA1 PHE 355 HB2 -0.06 0.17 -0.26 -0.04 3.15 2.96 2a1sA1 PHE 355 HB3 -0.05 0.05 -0.03 -0.04 3.06 2.99 2a1sA1 PHE 355 HD2 -0.08 0.25 -0.15 -0.04 7.28 7.26 2a1sA1 PHE 355 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 2a1sA1 PHE 355 HZ -0.08 -0.06 -0.09 -0.04 7.32 7.04 2a1sA1 ASN 356 H 0.15 0.19 0.10 -0.55 8.53 8.42 2a1sA1 ASN 356 HA 0.07 0.22 0.65 -0.75 4.76 4.94 2a1sA1 ASN 356 HB2 0.07 -0.05 0.08 -0.04 2.88 2.94 2a1sA1 ASN 356 HB3 0.06 0.03 -0.02 -0.04 2.79 2.82 2a1sA1 ASN 356 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.88 2a1sA1 ASN 356 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.70 2a1sA1 PRO 357 HA 0.02 0.11 0.50 -0.51 4.44 4.57 2a1sA1 PRO 357 HB2 0.05 0.01 -0.03 -0.04 2.28 2.26 2a1sA1 PRO 357 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 2a1sA1 PRO 357 HG2 0.04 -0.05 0.08 -0.04 2.03 2.07 2a1sA1 PRO 357 HG3 0.04 0.00 0.10 -0.04 2.03 2.12 2a1sA1 PRO 357 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 2a1sA1 PRO 357 HD3 0.05 0.28 0.18 -0.04 3.65 4.12 2a1sA1 PRO 358 HA 0.13 0.07 0.45 -0.51 4.44 4.57 2a1sA1 PRO 358 HB2 0.21 -0.02 -0.10 -0.04 2.28 2.32 2a1sA1 PRO 358 HB3 0.11 0.02 0.05 -0.04 2.02 2.15 2a1sA1 PRO 358 HG2 0.03 -0.04 0.07 -0.04 2.03 2.05 2a1sA1 PRO 358 HG3 -0.05 0.00 0.14 -0.04 2.03 2.09 2a1sA1 PRO 358 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2a1sA1 PRO 358 HD3 -0.01 0.23 0.27 -0.04 3.65 4.10 2a1sA1 LYS 359 H 0.15 0.15 0.19 -0.55 8.42 8.35 2a1sA1 LYS 359 HA 0.10 0.06 0.58 -0.75 4.32 4.30 2a1sA1 LYS 359 HB2 0.09 0.04 0.21 -0.04 1.87 2.17 2a1sA1 LYS 359 HB3 0.11 0.02 0.32 -0.04 1.79 2.20 2a1sA1 LYS 359 HG2 0.06 -0.03 -0.08 -0.04 1.46 1.36 2a1sA1 LYS 359 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 2a1sA1 LYS 359 HD2 0.01 0.07 -0.16 -0.04 1.69 1.57 2a1sA1 LYS 359 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 2a1sA1 LYS 359 HE2 0.05 0.07 0.12 -0.04 2.99 3.19 2a1sA1 LYS 359 HE3 0.02 0.00 0.05 -0.04 2.99 3.01 2a1sA1 VAL 360 H 0.12 0.22 0.24 -0.55 8.24 8.27 2a1sA1 VAL 360 HA 0.20 0.31 1.02 -0.75 4.13 4.91 2a1sA1 VAL 360 HB 0.19 0.07 -0.35 -0.04 2.12 1.99 2a1sA1 VAL 360 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.96 2a1sA1 VAL 360 HG23 0.25 -0.05 -0.15 -0.04 0.95 0.96 2a1sA1 GLU 361 H 0.12 0.41 0.22 -0.55 8.60 8.81 2a1sA1 GLU 361 HA 0.07 0.04 0.79 -0.75 4.29 4.44 2a1sA1 GLU 361 HB2 0.05 -0.01 -0.38 -0.04 2.09 1.71 2a1sA1 GLU 361 HB3 0.02 -0.01 -0.14 -0.04 1.99 1.82 2a1sA1 GLU 361 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2a1sA1 GLU 361 HG3 0.04 0.04 0.09 -0.04 2.34 2.46 2a1sA1 SER 362 H 0.02 0.10 0.14 -0.55 8.46 8.17 2a1sA1 SER 362 HA -0.06 0.15 0.71 -0.75 4.49 4.54 2a1sA1 SER 362 HB2 -0.05 -0.12 0.09 -0.04 3.95 3.83 2a1sA1 SER 362 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 2a1sA1 ALA 363 H -0.16 0.50 0.30 -0.55 8.40 8.50 2a1sA1 ALA 363 HA -0.04 -0.02 0.45 -0.75 4.34 3.98 2a1sA1 ALA 363 HB3 -0.25 0.01 0.02 -0.04 1.41 1.14 2a1sA1 GLU 364 H 0.02 0.07 0.15 -0.55 8.60 8.30 2a1sA1 GLU 364 HA 0.04 -0.00 0.45 -0.75 4.29 4.03 2a1sA1 GLU 364 HB2 0.02 0.01 0.14 -0.04 2.09 2.23 2a1sA1 GLU 364 HB3 0.04 -0.02 0.15 -0.04 1.99 2.11 2a1sA1 GLU 364 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 2a1sA1 GLU 364 HG3 0.05 0.05 -0.30 -0.04 2.34 2.09 2a1sA1 GLY 365 H 0.05 0.12 0.19 -0.55 8.43 8.24 2a1sA1 GLY 365 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 2a1sA1 GLY 365 HA3 0.05 0.11 0.56 -0.51 4.01 4.22 2a1sA1 PHE 366 H 0.24 0.49 -0.10 -0.55 8.34 8.41 2a1sA1 PHE 366 HA -0.12 0.15 0.85 -0.75 4.62 4.74 2a1sA1 PHE 366 HB2 -0.11 0.15 0.13 -0.04 3.15 3.28 2a1sA1 PHE 366 HB3 -0.20 0.04 0.16 -0.04 3.06 3.02 2a1sA1 PHE 366 HD2 -0.21 0.08 -0.06 -0.04 7.28 7.05 2a1sA1 PHE 366 HE2 -0.16 -0.00 -0.04 -0.04 7.38 7.14 2a1sA1 PHE 366 HZ 0.07 -0.04 -0.03 -0.04 7.32 7.28 2a1sA1 PRO 367 HA -0.12 0.05 0.54 -0.51 4.44 4.39 2a1sA1 PRO 367 HB2 -0.28 0.05 -0.04 -0.04 2.28 1.97 2a1sA1 PRO 367 HB3 -0.18 -0.01 0.13 -0.04 2.02 1.91 2a1sA1 PRO 367 HG2 -0.19 0.04 0.11 -0.04 2.03 1.94 2a1sA1 PRO 367 HG3 -0.17 0.02 0.11 -0.04 2.03 1.94 2a1sA1 PRO 367 HD2 -0.10 0.14 0.25 -0.04 3.68 3.93 2a1sA1 PRO 367 HD3 -0.24 0.15 0.32 -0.04 3.65 3.84 2a1sA1 SER 368 H -0.19 0.13 0.18 -0.55 8.46 8.04 2a1sA1 SER 368 HA -0.24 0.18 0.83 -0.75 4.49 4.51 2a1sA1 SER 368 HB2 -0.08 0.06 -0.02 -0.04 3.95 3.88 2a1sA1 SER 368 HB3 -0.10 0.02 0.03 -0.04 3.93 3.85 2a1sA1 TYR 369 H -0.09 0.12 0.02 -0.55 8.29 7.80 2a1sA1 TYR 369 HA -0.13 0.22 0.61 -0.75 4.56 4.50 2a1sA1 TYR 369 HB2 -0.16 0.02 0.04 -0.04 3.06 2.92 2a1sA1 TYR 369 HB3 -0.07 0.05 0.06 -0.04 2.98 2.98 2a1sA1 TYR 369 HD2 -0.54 0.02 -0.08 -0.04 7.15 6.50 2a1sA1 TYR 369 HE2 -0.19 0.01 -0.17 -0.04 6.85 6.46 2a1sA1 GLN 375 HA -0.19 -0.08 0.18 -0.75 4.36 3.52 2a1sA1 GLN 375 HB2 -0.26 0.00 0.87 -0.04 2.15 2.72 2a1sA1 GLN 375 HB3 -0.37 -0.04 0.10 -0.04 2.02 1.66 2a1sA1 GLN 375 HG2 -2.04 -0.06 -0.06 -0.04 2.40 0.20 2a1sA1 GLN 375 HG3 -0.90 0.14 -0.35 -0.04 2.39 1.24 2a1sA1 GLN 375 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 2a1sA1 GLN 375 HE22 -0.29 0.11 -0.09 -0.04 7.69 7.39 2a1sA1 LEU 376 H -0.19 0.07 0.03 -0.55 8.37 7.74 2a1sA1 LEU 376 HA -0.15 0.09 0.51 -0.75 4.35 4.05 2a1sA1 LEU 376 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.55 2a1sA1 LEU 376 HB3 -0.07 0.10 0.10 -0.04 1.64 1.73 2a1sA1 LEU 376 HG -0.08 -0.06 -0.00 -0.04 1.64 1.46 2a1sA1 LEU 376 HD13 -0.05 0.00 -0.08 -0.04 0.93 0.76 2a1sA1 LEU 376 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.80 2a1sA1 HIS 377 H 0.01 0.10 0.16 -0.55 8.41 8.13 2a1sA1 HIS 377 HA 0.10 0.03 0.28 -0.75 4.63 4.29 2a1sA1 HIS 377 HB2 0.00 0.02 0.11 -0.04 3.26 3.36 2a1sA1 HIS 377 HB3 0.10 -0.05 -0.10 -0.04 3.20 3.11 2a1sA1 HIS 377 HD2 0.13 0.03 0.02 -0.04 6.97 7.11 2a1sA1 HIS 377 HE1 0.06 -0.04 -0.07 -0.04 7.75 7.66 2a1sA1 GLU 378 H 0.22 0.17 0.12 -0.55 8.60 8.56 2a1sA1 GLU 378 HA 0.13 0.09 0.52 -0.75 4.29 4.27 2a1sA1 GLU 378 HB2 0.06 -0.07 -0.02 -0.04 2.09 2.01 2a1sA1 GLU 378 HB3 0.07 0.30 -0.21 -0.04 1.99 2.11 2a1sA1 GLU 378 HG2 0.05 0.33 -0.18 -0.04 2.34 2.50 2a1sA1 GLU 378 HG3 0.15 -0.43 -0.06 -0.04 2.34 1.95 2a1sA1 ALA 379 H 0.07 0.22 0.02 -0.55 8.40 8.16 2a1sA1 ALA 379 HA 0.01 0.06 0.24 -0.75 4.34 3.90 2a1sA1 ALA 379 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 2a1sA1 GLY 380 H 0.06 0.12 -0.21 -0.55 8.43 7.85 2a1sA1 GLY 380 HA2 0.12 0.07 0.28 -0.51 4.01 3.98 2a1sA1 GLY 380 HA3 0.14 0.12 0.14 -0.51 4.01 3.90 2a1sA1 TYR 381 H 0.18 0.14 -0.21 -0.55 8.29 7.85 2a1sA1 TYR 381 HA -0.34 0.06 0.36 -0.75 4.56 3.88 2a1sA1 TYR 381 HB2 -0.47 0.03 -0.01 -0.04 3.06 2.57 2a1sA1 TYR 381 HB3 -0.15 -0.00 0.03 -0.04 2.98 2.82 2a1sA1 TYR 381 HD2 -1.04 -0.05 -0.15 -0.04 7.15 5.86 2a1sA1 TYR 381 HE2 -0.21 0.01 -0.09 -0.04 6.85 6.51 2a1sA1 ASP 382 H 0.08 0.64 -0.12 -0.55 8.40 8.45 2a1sA1 ASP 382 HA -0.12 0.04 0.43 -0.75 4.63 4.23 2a1sA1 ASP 382 HB2 0.04 0.09 -0.02 -0.04 2.71 2.78 2a1sA1 ASP 382 HB3 -0.01 -0.02 -0.05 -0.04 2.70 2.57 2a1sA1 ALA 383 H 0.03 0.66 -0.19 -0.55 8.40 8.35 2a1sA1 ALA 383 HA 0.04 0.02 0.25 -0.75 4.34 3.89 2a1sA1 ALA 383 HB3 0.12 0.07 -0.19 -0.04 1.41 1.36 2a1sA1 TYR 384 H 0.15 0.64 -0.11 -0.55 8.29 8.42 2a1sA1 TYR 384 HA 0.20 0.01 0.25 -0.75 4.56 4.27 2a1sA1 TYR 384 HB2 0.08 0.03 0.02 -0.04 3.06 3.15 2a1sA1 TYR 384 HB3 -0.19 0.03 0.15 -0.04 2.98 2.93 2a1sA1 TYR 384 HD2 -0.21 0.03 -0.13 -0.04 7.15 6.80 2a1sA1 TYR 384 HE2 0.05 0.00 -0.14 -0.04 6.85 6.73 2a1sA1 ILE 385 H -0.21 0.61 -0.26 -0.55 8.25 7.84 2a1sA1 ILE 385 HA -0.30 0.02 0.44 -0.75 4.18 3.59 2a1sA1 ILE 385 HB -0.32 0.09 0.11 -0.04 1.89 1.73 2a1sA1 ILE 385 HG12 -1.06 0.15 0.04 -0.04 1.49 0.58 2a1sA1 ILE 385 HG13 -0.81 -0.06 -0.06 -0.04 1.21 0.25 2a1sA1 ILE 385 HG23 -0.19 -0.02 -0.14 -0.04 0.93 0.53 2a1sA1 ILE 385 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.60 2a1sA1 THR 386 H -0.10 0.55 -0.22 -0.55 8.28 7.96 2a1sA1 THR 386 HA -0.10 -0.08 0.47 -0.75 4.39 3.93 2a1sA1 THR 386 HB 0.01 0.23 0.18 -0.04 4.32 4.69 2a1sA1 THR 386 HG23 -0.00 -0.07 -0.22 -0.04 1.22 0.89 2a1sA1 GLY 387 H 0.03 0.70 -0.11 -0.55 8.43 8.50 2a1sA1 GLY 387 HA2 -0.15 -0.02 0.41 -0.51 4.01 3.74 2a1sA1 GLY 387 HA3 -0.44 0.09 0.23 -0.51 4.01 3.38 2a1sA1 LEU 388 H -0.21 0.45 -0.15 -0.55 8.37 7.91 2a1sA1 LEU 388 HA -0.22 -0.00 0.40 -0.75 4.35 3.78 2a1sA1 LEU 388 HB2 -0.20 0.08 0.07 -0.04 1.64 1.55 2a1sA1 LEU 388 HB3 -0.13 0.02 0.05 -0.04 1.64 1.54 2a1sA1 LEU 388 HG -0.43 0.27 0.06 -0.04 1.64 1.50 2a1sA1 LEU 388 HD13 -0.35 -0.02 -0.07 -0.04 0.93 0.44 2a1sA1 LEU 388 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.71 2a1sA1 CYS 389 H -0.16 0.50 -0.23 -0.55 8.50 8.06 2a1sA1 CYS 389 HA -0.19 0.09 0.52 -0.75 4.58 4.25 2a1sA1 CYS 389 HB2 -0.12 0.11 0.14 -0.04 2.97 3.05 2a1sA1 CYS 389 HB3 -0.16 -0.06 -0.09 -0.04 2.97 2.61 2a1sA1 PHE 390 H -0.05 0.53 -0.11 -0.55 8.34 8.16 2a1sA1 PHE 390 HA -0.28 -0.02 0.38 -0.75 4.62 3.94 2a1sA1 PHE 390 HB2 -0.27 -0.06 0.10 -0.04 3.15 2.87 2a1sA1 PHE 390 HB3 -0.36 0.19 0.20 -0.04 3.06 3.05 2a1sA1 PHE 390 HD2 -0.61 0.00 -0.04 -0.04 7.28 6.59 2a1sA1 PHE 390 HE2 -0.62 -0.01 -0.08 -0.04 7.38 6.64 2a1sA1 PHE 390 HZ -0.22 0.04 -0.05 -0.04 7.32 7.05 2a1sA1 ILE 391 H -0.24 0.56 -0.12 -0.55 8.25 7.89 2a1sA1 ILE 391 HA -0.60 -0.03 0.30 -0.75 4.18 3.09 2a1sA1 ILE 391 HB -0.21 0.08 0.14 -0.04 1.89 1.86 2a1sA1 ILE 391 HG12 -0.32 -0.07 -0.02 -0.04 1.49 1.04 2a1sA1 ILE 391 HG13 -0.21 0.07 0.05 -0.04 1.21 1.07 2a1sA1 ILE 391 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.81 2a1sA1 ILE 391 HD13 -0.77 -0.02 -0.16 -0.04 0.88 -0.11 2a1sA1 SER 392 H -0.16 0.56 -0.05 -0.55 8.46 8.26 2a1sA1 SER 392 HA 0.01 0.06 0.49 -0.75 4.49 4.30 2a1sA1 SER 392 HB2 -0.17 0.01 0.16 -0.04 3.95 3.91 2a1sA1 SER 392 HB3 -0.05 -0.01 0.01 -0.04 3.93 3.84 2a1sA1 MET 393 H -0.22 0.49 -0.31 -0.55 8.47 7.87 2a1sA1 MET 393 HA 0.33 0.03 0.43 -0.75 4.52 4.55 2a1sA1 MET 393 HB2 -0.42 0.11 0.16 -0.04 2.15 1.96 2a1sA1 MET 393 HB3 -0.83 -0.07 -0.06 -0.04 2.03 1.03 2a1sA1 MET 393 HG2 -0.48 -0.02 -0.04 -0.04 2.63 2.05 2a1sA1 MET 393 HG3 -0.42 0.14 -0.00 -0.04 2.56 2.24 2a1sA1 MET 393 HE3 -0.29 0.00 -0.09 -0.04 2.10 1.67 2a1sA1 ALA 394 H -0.46 0.77 0.08 -0.55 8.40 8.25 2a1sA1 ALA 394 HA -0.13 -0.02 0.29 -0.75 4.34 3.71 2a1sA1 ALA 394 HB3 -0.64 -0.02 0.04 -0.04 1.41 0.75 2a1sA1 ASN 395 H -0.15 0.63 0.02 -0.55 8.53 8.49 2a1sA1 ASN 395 HA -0.09 -0.19 0.27 -0.75 4.76 4.00 2a1sA1 ASN 395 HB2 0.03 0.14 0.14 -0.04 2.88 3.14 2a1sA1 ASN 395 HB3 0.02 0.17 0.07 -0.04 2.79 3.00 2a1sA1 ASN 395 HD21 0.10 -0.16 -0.02 -0.04 7.03 6.92 2a1sA1 ASN 395 HD22 0.05 0.10 -0.03 -0.04 7.74 7.82 2a1sA1 TYR 396 H 0.23 0.43 -0.34 -0.55 8.29 8.07 2a1sA1 TYR 396 HA -0.05 0.00 0.43 -0.75 4.56 4.19 2a1sA1 TYR 396 HB2 0.14 0.06 0.13 -0.04 3.06 3.35 2a1sA1 TYR 396 HB3 0.34 0.18 0.18 -0.04 2.98 3.64 2a1sA1 TYR 396 HD2 -0.15 0.06 -0.05 -0.04 7.15 6.96 2a1sA1 TYR 396 HE2 -0.23 -0.01 -0.09 -0.04 6.85 6.47 2a1sA1 LEU 397 H 0.19 0.56 -0.06 -0.55 8.37 8.51 2a1sA1 LEU 397 HA 0.03 -0.04 0.43 -0.75 4.35 4.01 2a1sA1 LEU 397 HB2 0.04 0.21 0.10 -0.04 1.64 1.94 2a1sA1 LEU 397 HB3 0.05 -0.13 -0.02 -0.04 1.64 1.49 2a1sA1 LEU 397 HG 0.30 0.18 0.04 -0.04 1.64 2.12 2a1sA1 LEU 397 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 2a1sA1 LEU 397 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 2a1sA1 GLY 398 H -0.03 0.46 -0.37 -0.55 8.43 7.95 2a1sA1 GLY 398 HA2 -0.02 -0.14 0.45 -0.51 4.01 3.80 2a1sA1 GLY 398 HA3 -0.04 0.12 0.27 -0.51 4.01 3.84 2a1sA1 SER 399 H -0.21 0.54 -0.12 -0.55 8.46 8.12 2a1sA1 SER 399 HA -0.18 -0.03 0.48 -0.75 4.49 4.02 2a1sA1 SER 399 HB2 -0.38 -0.11 0.10 -0.04 3.95 3.53 2a1sA1 SER 399 HB3 -0.24 -0.01 0.14 -0.04 3.93 3.79 2a1sA1 PHE 400 H -0.11 0.37 -0.35 -0.55 8.34 7.70 2a1sA1 PHE 400 HA -0.13 0.07 0.66 -0.75 4.62 4.47 2a1sA1 PHE 400 HB2 -0.16 0.14 0.10 -0.04 3.15 3.20 2a1sA1 PHE 400 HB3 -0.12 -0.10 0.09 -0.04 3.06 2.89 2a1sA1 PHE 400 HD2 -0.26 0.08 0.08 -0.04 7.28 7.14 2a1sA1 PHE 400 HE2 -0.59 -0.03 -0.06 -0.04 7.38 6.66 2a1sA1 PHE 400 HZ -0.15 0.00 -0.02 -0.04 7.32 7.11 2a1sA1 LEU 401 H -0.01 0.30 -0.19 -0.55 8.37 7.93 2a1sA1 LEU 401 HA 0.01 0.00 0.57 -0.75 4.35 4.18 2a1sA1 LEU 401 HB2 -0.02 0.07 0.20 -0.04 1.64 1.85 2a1sA1 LEU 401 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.62 2a1sA1 LEU 401 HG 0.01 0.06 0.12 -0.04 1.64 1.78 2a1sA1 LEU 401 HD13 -0.00 -0.04 0.07 -0.04 0.93 0.91 2a1sA1 LEU 401 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2a1sA1 SER 402 H -0.00 0.16 -0.03 -0.55 8.46 8.03 2a1sA1 SER 402 HA -0.02 0.06 0.36 -0.75 4.49 4.14 2a1sA1 SER 402 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 2a1sA1 SER 402 HB3 -0.01 0.12 -0.01 -0.04 3.93 3.98 2a1sA1 PRO 403 HA -0.01 0.12 0.29 -0.51 4.44 4.33 2a1sA1 PRO 403 HB2 -0.00 0.13 -0.11 -0.04 2.28 2.26 2a1sA1 PRO 403 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 2a1sA1 PRO 403 HG2 0.01 0.00 -0.02 -0.04 2.03 1.98 2a1sA1 PRO 403 HG3 0.00 -0.01 0.05 -0.04 2.03 2.04 2a1sA1 PRO 403 HD2 0.00 0.07 0.25 -0.04 3.68 3.96 2a1sA1 PRO 403 HD3 -0.00 0.05 0.25 -0.04 3.65 3.92 2a1sA1 PRO 404 HA -0.04 0.17 0.52 -0.51 4.44 4.58 2a1sA1 PRO 404 HB2 -0.08 -0.03 -0.04 -0.04 2.28 2.10 2a1sA1 PRO 404 HB3 -0.10 0.38 0.16 -0.04 2.02 2.42 2a1sA1 PRO 404 HG2 -0.04 -0.07 0.10 -0.04 2.03 1.98 2a1sA1 PRO 404 HG3 -0.06 0.04 0.11 -0.04 2.03 2.08 2a1sA1 PRO 404 HD2 -0.02 -0.03 0.18 -0.04 3.68 3.76 2a1sA1 PRO 404 HD3 -0.04 0.17 0.17 -0.04 3.65 3.91 2a1sA1 LYS 405 H -0.02 0.23 0.15 -0.55 8.42 8.22 2a1sA1 LYS 405 HA 0.01 0.08 0.77 -0.75 4.32 4.44 2a1sA1 LYS 405 HB2 0.03 -0.06 0.00 -0.04 1.87 1.80 2a1sA1 LYS 405 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 2a1sA1 LYS 405 HG2 0.00 0.06 0.10 -0.04 1.46 1.58 2a1sA1 LYS 405 HG3 -0.01 0.00 0.09 -0.04 1.46 1.50 2a1sA1 LYS 405 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.58 2a1sA1 LYS 405 HD3 -0.01 0.20 -0.06 -0.04 1.68 1.78 2a1sA1 LYS 405 HE2 0.05 -0.08 0.07 -0.04 2.99 2.98 2a1sA1 LYS 405 HE3 0.05 0.01 0.05 -0.04 2.99 3.06 2a1sA1 ILE 406 H 0.04 0.10 0.11 -0.55 8.25 7.95 2a1sA1 ILE 406 HA 0.01 0.20 0.52 -0.75 4.18 4.16 2a1sA1 ILE 406 HB 0.06 -0.05 0.07 -0.04 1.89 1.93 2a1sA1 ILE 406 HG12 0.01 0.05 -0.04 -0.04 1.49 1.47 2a1sA1 ILE 406 HG13 0.01 0.02 -0.07 -0.04 1.21 1.14 2a1sA1 ILE 406 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 2a1sA1 ILE 406 HD13 0.02 -0.01 0.00 -0.04 0.88 0.86 2a1sA1 HIS 407 H 0.08 0.05 -0.08 -0.55 8.41 7.92 2a1sA1 HIS 407 HA -0.08 0.23 0.91 -0.75 4.63 4.93 2a1sA1 HIS 407 HB2 -0.10 0.08 -0.12 -0.04 3.26 3.08 2a1sA1 HIS 407 HB3 -0.06 -0.05 0.05 -0.04 3.20 3.10 2a1sA1 HIS 407 HD2 -0.63 0.06 -0.11 -0.04 6.97 6.24 2a1sA1 HIS 407 HE1 -0.39 -0.08 -0.18 -0.04 7.75 7.06 2a1sA1 VAL 408 H -0.43 0.25 0.02 -0.55 8.24 7.53 2a1sA1 VAL 408 HA -0.19 0.08 0.86 -0.75 4.13 4.12 2a1sA1 VAL 408 HB -0.19 -0.01 -0.29 -0.04 2.12 1.58 2a1sA1 VAL 408 HG13 -0.09 0.02 -0.19 -0.04 0.97 0.67 2a1sA1 VAL 408 HG23 -0.07 0.03 -0.19 -0.04 0.95 0.68 2a1sA1 SER 409 H -0.11 0.12 0.10 -0.55 8.46 8.03 2a1sA1 SER 409 HA -0.03 0.09 0.40 -0.75 4.49 4.19 2a1sA1 SER 409 HB2 0.19 0.09 0.09 -0.04 3.95 4.27 2a1sA1 SER 409 HB3 0.08 -0.01 0.09 -0.04 3.93 4.04 2a1sA1 ALA 410 H 0.22 0.16 0.16 -0.55 8.40 8.39 2a1sA1 ALA 410 HA 0.21 0.14 0.49 -0.75 4.34 4.43 2a1sA1 ALA 410 HB3 0.27 0.03 0.07 -0.04 1.41 1.74 2a1sA1 ARG 411 H 0.16 -0.03 -0.26 -0.55 8.46 7.77 2a1sA1 ARG 411 HA 0.20 0.23 0.67 -0.75 4.34 4.68 2a1sA1 ARG 411 HB2 0.12 -0.06 -0.01 -0.04 1.90 1.90 2a1sA1 ARG 411 HB3 0.11 0.04 0.12 -0.04 1.80 2.03 2a1sA1 ARG 411 HG2 0.12 0.10 0.00 -0.04 1.67 1.85 2a1sA1 ARG 411 HG3 0.16 -0.11 -0.01 -0.04 1.67 1.67 2a1sA1 ARG 411 HD2 0.10 0.02 0.03 -0.04 3.22 3.32 2a1sA1 ARG 411 HD3 0.12 0.09 0.05 -0.04 3.22 3.43 2a1sA1 SER 412 H 0.09 0.36 -0.47 -0.55 8.46 7.90 2a1sA1 SER 412 HA 0.04 0.03 0.32 -0.75 4.49 4.13 2a1sA1 SER 412 HB2 0.01 -0.08 0.11 -0.04 3.95 3.94 2a1sA1 SER 412 HB3 0.00 0.22 0.03 -0.04 3.93 4.14 2a1sA1 LYS 413 H 0.01 0.13 0.19 -0.55 8.42 8.20 2a1sA1 LYS 413 HA -0.04 0.16 0.56 -0.75 4.32 4.25 2a1sA1 LYS 413 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 2a1sA1 LYS 413 HB3 -0.00 0.04 0.13 -0.04 1.79 1.92 2a1sA1 LYS 413 HG2 -0.00 -0.10 0.12 -0.04 1.46 1.43 2a1sA1 LYS 413 HG3 -0.02 0.06 -0.11 -0.04 1.46 1.35 2a1sA1 LYS 413 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 2a1sA1 LYS 413 HD3 0.00 0.00 0.04 -0.04 1.68 1.69 2a1sA1 LYS 413 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2a1sA1 LYS 413 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 2a1sA1 LEU 414 H -0.01 0.02 -0.17 -0.55 8.37 7.67 2a1sA1 LEU 414 HA -0.01 0.12 0.42 -0.75 4.35 4.12 2a1sA1 LEU 414 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.53 2a1sA1 LEU 414 HB3 0.04 0.09 -0.01 -0.04 1.64 1.72 2a1sA1 LEU 414 HG -0.00 -0.14 0.02 -0.04 1.64 1.47 2a1sA1 LEU 414 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 2a1sA1 LEU 414 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.83 2a1sA1 ILE 415 H -0.05 0.20 -0.57 -0.55 8.25 7.28 2a1sA1 ILE 415 HA 0.23 0.14 0.50 -0.75 4.18 4.29 2a1sA1 ILE 415 HB -0.13 0.18 -0.08 -0.04 1.89 1.83 2a1sA1 ILE 415 HG12 0.02 0.01 -0.18 -0.04 1.49 1.30 2a1sA1 ILE 415 HG13 0.01 -0.13 -0.13 -0.04 1.21 0.91 2a1sA1 ILE 415 HG23 0.21 -0.02 -0.05 -0.04 0.93 1.04 2a1sA1 ILE 415 HD13 0.12 0.00 -0.07 -0.04 0.88 0.89 2a1sA1 GLU 416 H -0.28 0.22 -0.24 -0.55 8.60 7.76 2a1sA1 GLU 416 HA -1.28 0.01 0.29 -0.75 4.29 2.55 2a1sA1 GLU 416 HB2 -0.17 0.15 0.14 -0.04 2.09 2.16 2a1sA1 GLU 416 HB3 -0.15 -0.03 -0.02 -0.04 1.99 1.75 2a1sA1 GLU 416 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 2a1sA1 GLU 416 HG3 -0.23 0.07 0.02 -0.04 2.34 2.16 2a1sA1 PRO 417 HA -0.20 0.06 0.47 -0.51 4.44 4.26 2a1sA1 PRO 417 HB2 -0.77 0.05 -0.08 -0.04 2.28 1.44 2a1sA1 PRO 417 HB3 -0.30 -0.04 0.08 -0.04 2.02 1.72 2a1sA1 PRO 417 HG2 -0.35 0.17 -0.04 -0.04 2.03 1.78 2a1sA1 PRO 417 HG3 -0.21 -0.02 0.01 -0.04 2.03 1.76 2a1sA1 PRO 417 HD2 -0.16 0.05 -0.59 -0.04 3.68 2.94 2a1sA1 PRO 417 HD3 -0.17 0.11 0.01 -0.04 3.65 3.56 2a1sA1 PHE 418 H -0.07 0.45 -0.38 -0.55 8.34 7.78 2a1sA1 PHE 418 HA 0.04 0.12 0.78 -0.75 4.62 4.81 2a1sA1 PHE 418 HB2 0.07 0.09 0.03 -0.04 3.15 3.29 2a1sA1 PHE 418 HB3 0.07 -0.17 0.09 -0.04 3.06 3.01 2a1sA1 PHE 418 HD2 0.03 0.03 0.03 -0.04 7.28 7.32 2a1sA1 PHE 418 HE2 0.11 0.17 0.01 -0.04 7.38 7.63 2a1sA1 PHE 418 HZ 0.10 0.02 0.07 -0.04 7.32 7.46 2a1sA1 PHE 419 H 0.08 0.27 -0.05 -0.55 8.34 8.08 2a1sA1 PHE 419 HA 0.04 0.03 0.53 -0.75 4.62 4.46 2a1sA1 PHE 419 HB2 0.02 0.22 0.15 -0.04 3.15 3.51 2a1sA1 PHE 419 HB3 0.02 -0.04 0.08 -0.04 3.06 3.08 2a1sA1 PHE 419 HD2 0.03 -0.04 -0.03 -0.04 7.28 7.21 2a1sA1 PHE 419 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.27 2a1sA1 PHE 419 HZ 0.04 0.24 0.01 -0.04 7.32 7.57 2a1sA1 ASN 420 H 0.07 0.60 0.40 -0.55 8.53 9.05 2a1sA1 ASN 420 HA 0.03 -0.07 0.35 -0.75 4.76 4.31 2a1sA1 ASN 420 HB2 0.08 0.08 -0.08 -0.04 2.88 2.92 2a1sA1 ASN 420 HB3 0.03 -0.08 0.23 -0.04 2.79 2.92 2a1sA1 ASN 420 HD21 -0.01 0.25 0.23 -0.04 7.03 7.46 2a1sA1 ASN 420 HD22 0.07 -0.04 0.04 -0.04 7.74 7.77 2a1sA1 LYS 421 H 0.07 0.12 -0.14 -0.55 8.42 7.92 2a1sA1 LYS 421 HA 0.05 0.32 0.88 -0.75 4.32 4.82 2a1sA1 LYS 421 HB2 0.10 0.11 -0.02 -0.04 1.87 2.02 2a1sA1 LYS 421 HB3 0.08 -0.15 -0.06 -0.04 1.79 1.62 2a1sA1 LYS 421 HG2 0.04 -0.10 -0.08 -0.04 1.46 1.28 2a1sA1 LYS 421 HG3 0.06 0.32 -0.40 -0.04 1.46 1.40 2a1sA1 LYS 421 HD2 0.06 0.09 -0.08 -0.04 1.69 1.71 2a1sA1 LYS 421 HD3 0.05 -0.16 -0.08 -0.04 1.68 1.44 2a1sA1 LYS 421 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2a1sA1 LYS 421 HE3 0.01 -0.15 -0.06 -0.04 2.99 2.74 2a1sA1 LEU 422 H 0.05 0.48 0.17 -0.55 8.37 8.52 2a1sA1 LEU 422 HA 0.08 0.07 0.85 -0.75 4.35 4.60 2a1sA1 LEU 422 HB2 0.08 0.05 -0.09 -0.04 1.64 1.63 2a1sA1 LEU 422 HB3 0.10 -0.05 -0.01 -0.04 1.64 1.64 2a1sA1 LEU 422 HG 0.05 0.05 -0.30 -0.04 1.64 1.41 2a1sA1 LEU 422 HD13 0.13 0.00 -0.13 -0.04 0.93 0.90 2a1sA1 LEU 422 HD23 0.04 0.02 -0.14 -0.04 0.89 0.77 2a1sA1 PHE 423 H 0.19 0.07 0.10 -0.55 8.34 8.14 2a1sA1 PHE 423 HA 0.02 0.24 0.71 -0.75 4.62 4.84 2a1sA1 PHE 423 HB2 -0.00 -0.01 -0.06 -0.04 3.15 3.03 2a1sA1 PHE 423 HB3 -0.00 -0.05 0.05 -0.04 3.06 3.01 2a1sA1 PHE 423 HD2 0.01 0.00 -0.29 -0.04 7.28 6.96 2a1sA1 PHE 423 HE2 0.00 0.03 -0.17 -0.04 7.38 7.20 2a1sA1 PHE 423 HZ -0.00 0.12 -0.16 -0.04 7.32 7.24 2a1sA1 LEU 424 H -0.39 0.41 0.09 -0.55 8.37 7.93 2a1sA1 LEU 424 HA -0.02 0.15 0.79 -0.75 4.35 4.52 2a1sA1 LEU 424 HB2 -0.06 0.06 0.07 -0.04 1.64 1.67 2a1sA1 LEU 424 HB3 -0.10 -0.18 0.19 -0.04 1.64 1.50 2a1sA1 LEU 424 HG 0.03 -0.01 0.05 -0.04 1.64 1.67 2a1sA1 LEU 424 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 2a1sA1 LEU 424 HD23 0.08 0.02 -0.04 -0.04 0.89 0.91 2a1sA1 MET 425 H -0.28 -0.03 0.20 -0.55 8.47 7.81 2a1sA1 MET 425 HA -0.18 0.24 0.70 -0.75 4.52 4.52 2a1sA1 MET 425 HB2 -0.10 -0.08 -0.03 -0.04 2.15 1.90 2a1sA1 MET 425 HB3 -0.06 0.12 0.04 -0.04 2.03 2.09 2a1sA1 MET 425 HG2 -0.05 -0.16 -0.53 -0.04 2.63 1.85 2a1sA1 MET 425 HG3 -0.02 0.02 -0.49 -0.04 2.56 2.03 2a1sA1 MET 425 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 2a1sA1 ARG 426 H -0.42 -0.05 0.22 -0.55 8.46 7.66 2a1sA1 ARG 426 HA -0.33 0.19 0.38 -0.75 4.34 3.83 2a1sA1 ARG 426 HB2 -0.12 -0.08 0.02 -0.04 1.90 1.69 2a1sA1 ARG 426 HB3 -0.06 0.08 0.14 -0.04 1.80 1.92 2a1sA1 ARG 426 HG2 -0.05 0.25 -0.02 -0.04 1.67 1.81 2a1sA1 ARG 426 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2a1sA1 ARG 426 HD2 0.07 -0.05 0.15 -0.04 3.22 3.35 2a1sA1 ARG 426 HD3 0.06 0.04 0.08 -0.04 3.22 3.36 2a1sA1 VAL 427 H 0.04 0.16 0.12 -0.55 8.24 8.01 2a1sA1 VAL 427 HA 0.10 0.06 0.45 -0.75 4.13 3.98 2a1sA1 VAL 427 HB 0.06 -0.03 0.14 -0.04 2.12 2.24 2a1sA1 VAL 427 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 2a1sA1 VAL 427 HG23 0.18 0.00 0.01 -0.04 0.95 1.11 2a1sA1 MET 428 H 0.02 0.70 0.40 -0.55 8.47 9.04 2a1sA1 MET 428 HA -0.02 0.08 0.93 -0.75 4.52 4.76 2a1sA1 MET 428 HB2 -0.04 -0.10 0.00 -0.04 2.15 1.97 2a1sA1 MET 428 HB3 -0.03 0.03 0.10 -0.04 2.03 2.09 2a1sA1 MET 428 HG2 0.02 -0.04 -0.37 -0.04 2.63 2.20 2a1sA1 MET 428 HG3 0.00 0.13 -0.09 -0.04 2.56 2.57 2a1sA1 MET 428 HE3 -0.01 -0.03 -0.02 -0.04 2.10 2.00 2a1sA1 ASP 429 H 0.00 0.08 0.17 -0.55 8.40 8.10 2a1sA1 ASP 429 HA 0.02 0.34 0.83 -0.75 4.63 5.07 2a1sA1 ASP 429 HB2 0.00 -0.12 0.13 -0.04 2.71 2.69 2a1sA1 ASP 429 HB3 0.01 0.09 0.03 -0.04 2.70 2.79 2a1sA1 ILE 430 H 0.02 0.59 0.19 -0.55 8.25 8.50 2a1sA1 ILE 430 HA -0.02 0.11 0.61 -0.75 4.18 4.13 2a1sA1 ILE 430 HB 0.01 0.05 -0.01 -0.04 1.89 1.90 2a1sA1 ILE 430 HG12 0.02 0.01 -0.47 -0.04 1.49 1.01 2a1sA1 ILE 430 HG13 0.01 -0.05 -0.21 -0.04 1.21 0.91 2a1sA1 ILE 430 HG23 -0.04 0.03 -0.03 -0.04 0.93 0.86 2a1sA1 ILE 430 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71