============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 15 0.900 63.729 13.502 -12.502 -99.200 -91.000 PHE 25 1.000 67.325 11.063 4.356 -99.200 -91.000 PHE 29 1.000 67.459 13.038 8.549 -99.200 -91.000 PHE 35 1.000 60.079 4.876 1.463 -99.200 -91.000 TYR 36 0.840 64.338 10.195 -2.905 -99.200 -91.000 HIS 49 0.900 34.711 27.687 1.218 -99.200 -91.000 TYR 52 0.840 32.749 23.056 3.720 -99.200 -91.000 TYR 55 0.840 25.112 19.244 -2.941 -99.200 -91.000 TYR 76 0.840 59.163 1.283 17.735 -99.200 -91.000 TYR 87 0.840 57.654 25.649 6.072 -99.200 -91.000 PHE 90 1.000 58.146 17.500 16.368 -99.200 -91.000 TRP 104 1.040 57.574 22.222 9.863 -99.200 -91.000 TRP6 104 1.020 58.090 20.282 8.604 -99.200 -91.000 HIS 105 0.900 56.223 20.065 14.565 -99.200 -91.000 TYR 107 0.840 49.173 21.797 8.382 -99.200 -91.000 PHE 108 1.000 55.865 13.064 8.293 -99.200 -91.000 HIS 118 0.900 42.589 1.833 7.790 -99.200 -91.000 PHE 119 1.000 47.175 -0.403 7.864 -99.200 -91.000 TYR 178 0.840 43.228 13.202 14.162 -99.200 -91.000 PHE 192 1.000 46.775 9.669 -1.063 -99.200 -91.000 PHE 204 1.000 33.906 14.777 -2.009 -99.200 -91.000 PHE 220 1.000 40.973 25.393 -16.919 -99.200 -91.000 HIS 236 0.900 38.793 34.603 7.775 -99.200 -91.000 PHE 237 1.000 37.416 25.202 5.401 -99.200 -91.000 TYR 254 0.840 10.015 25.471 5.739 -99.200 -91.000 TRP 259 1.040 15.723 18.635 14.064 -99.200 -91.000 TRP6 259 1.020 17.240 19.009 15.830 -99.200 -91.000 HIS 288 0.900 15.788 34.738 9.726 -99.200 -91.000 TYR 292 0.840 17.789 31.701 10.672 -99.200 -91.000 PHE 323 1.000 25.977 30.782 14.201 -99.200 -91.000 TYR 326 0.840 18.429 33.696 1.353 -99.200 -91.000 HIS 331 0.900 29.061 29.344 -2.871 -99.200 -91.000 TYR 333 0.840 21.071 23.127 -0.948 -99.200 -91.000 PHE 342 1.000 34.061 23.500 -16.186 -99.200 -91.000 HIS 365 0.900 35.866 35.899 -7.762 -99.200 -91.000 TYR 372 0.840 30.507 29.428 1.696 -99.200 -91.000 PHE 389 1.000 45.732 43.111 -18.901 -99.200 -91.000 TRP 401 1.040 37.555 34.335 3.886 -99.200 -91.000 TRP6 401 1.020 36.989 32.040 4.097 -99.200 -91.000 PHE 417 1.000 45.724 35.582 -18.101 -99.200 -91.000 HIS 422 0.900 55.518 39.837 -14.229 -99.200 -91.000 TYR 425 0.840 47.692 41.172 -7.939 -99.200 -91.000 TYR 426 0.840 51.313 38.544 -9.939 -99.200 -91.000 PHE 432 1.000 51.614 28.178 -11.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2cA1 ALA 2 HA -0.01 0.03 0.19 -0.75 4.34 3.79 2a2cA1 ALA 2 HB3 -0.00 -0.10 0.16 -0.04 1.41 1.43 2a2cA1 THR 3 H -0.01 0.10 0.14 -0.55 8.28 7.96 2a2cA1 THR 3 HA -0.01 0.19 0.95 -0.75 4.39 4.76 2a2cA1 THR 3 HB -0.00 0.01 0.09 -0.04 4.32 4.37 2a2cA1 THR 3 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 2a2cA1 GLU 4 H -0.01 0.03 0.00 -0.55 8.60 8.08 2a2cA1 GLU 4 HA -0.00 0.05 0.54 -0.75 4.29 4.12 2a2cA1 GLU 4 HB2 0.00 0.00 0.13 -0.04 2.09 2.19 2a2cA1 GLU 4 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.07 2a2cA1 GLU 4 HG2 0.01 -0.04 -0.25 -0.04 2.34 2.01 2a2cA1 GLU 4 HG3 0.01 0.16 0.00 -0.04 2.34 2.47 2a2cA1 SER 5 H -0.00 0.10 0.22 -0.55 8.46 8.23 2a2cA1 SER 5 HA -0.02 0.06 0.79 -0.75 4.49 4.57 2a2cA1 SER 5 HB2 -0.00 -0.09 0.05 -0.04 3.95 3.87 2a2cA1 SER 5 HB3 -0.00 0.16 0.08 -0.04 3.93 4.13 2a2cA1 PRO 6 HA 0.06 0.08 0.54 -0.51 4.44 4.61 2a2cA1 PRO 6 HB2 0.08 -0.01 0.02 -0.04 2.28 2.32 2a2cA1 PRO 6 HB3 0.13 0.20 0.02 -0.04 2.02 2.34 2a2cA1 PRO 6 HG2 0.09 0.01 0.02 -0.04 2.03 2.11 2a2cA1 PRO 6 HG3 0.20 0.04 0.03 -0.04 2.03 2.26 2a2cA1 PRO 6 HD2 -0.01 0.20 0.19 -0.04 3.68 4.02 2a2cA1 PRO 6 HD3 -0.02 0.03 0.02 -0.04 3.65 3.65 2a2cA1 ALA 7 H 0.04 0.15 0.26 -0.55 8.40 8.30 2a2cA1 ALA 7 HA 0.01 0.08 0.52 -0.75 4.34 4.19 2a2cA1 ALA 7 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2a2cA1 THR 8 H 0.00 0.18 0.20 -0.55 8.28 8.12 2a2cA1 THR 8 HA 0.01 0.27 1.06 -0.75 4.39 4.98 2a2cA1 THR 8 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 2a2cA1 THR 8 HG23 -0.00 -0.01 -0.26 -0.04 1.22 0.91 2a2cA1 ARG 9 H 0.02 0.85 0.37 -0.55 8.46 9.15 2a2cA1 ARG 9 HA 0.01 0.14 0.94 -0.75 4.34 4.68 2a2cA1 ARG 9 HB2 0.00 0.01 0.00 -0.04 1.90 1.87 2a2cA1 ARG 9 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 2a2cA1 ARG 9 HG2 -0.00 -0.08 -0.74 -0.04 1.67 0.81 2a2cA1 ARG 9 HG3 0.00 0.01 -0.05 -0.04 1.67 1.60 2a2cA1 ARG 9 HD2 -0.04 -0.05 -0.16 -0.04 3.22 2.92 2a2cA1 ARG 9 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.07 2a2cA1 ARG 10 H 0.01 0.13 0.15 -0.55 8.46 8.21 2a2cA1 ARG 10 HA 0.03 0.31 0.51 -0.75 4.34 4.44 2a2cA1 ARG 10 HB2 0.02 -0.03 0.18 -0.04 1.90 2.02 2a2cA1 ARG 10 HB3 0.02 -0.06 -0.06 -0.04 1.80 1.66 2a2cA1 ARG 10 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 2a2cA1 ARG 10 HG3 0.02 -0.04 -0.10 -0.04 1.67 1.52 2a2cA1 ARG 10 HD2 0.02 -0.05 -0.18 -0.04 3.22 2.97 2a2cA1 ARG 10 HD3 0.02 0.00 -0.06 -0.04 3.22 3.13 2a2cA1 VAL 11 H 0.03 0.59 0.36 -0.55 8.24 8.67 2a2cA1 VAL 11 HA 0.05 0.34 1.14 -0.75 4.13 4.90 2a2cA1 VAL 11 HB 0.06 -0.07 -0.02 -0.04 2.12 2.05 2a2cA1 VAL 11 HG13 -0.09 0.03 -0.27 -0.04 0.97 0.59 2a2cA1 VAL 11 HG23 -0.07 -0.02 -0.27 -0.04 0.95 0.55 2a2cA1 GLN 12 H 0.19 0.27 0.05 -0.55 8.47 8.44 2a2cA1 GLN 12 HA 0.03 0.23 1.14 -0.75 4.36 5.01 2a2cA1 GLN 12 HB2 -0.03 -0.00 0.16 -0.04 2.15 2.24 2a2cA1 GLN 12 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2a2cA1 GLN 12 HG2 0.00 0.06 -0.01 -0.04 2.40 2.41 2a2cA1 GLN 12 HG3 0.02 0.03 -0.14 -0.04 2.39 2.26 2a2cA1 GLN 12 HE21 0.02 0.06 -0.05 -0.04 6.97 6.96 2a2cA1 GLN 12 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 2a2cA1 VAL 13 H 0.02 0.31 0.03 -0.55 8.24 8.06 2a2cA1 VAL 13 HA 0.04 0.04 0.29 -0.75 4.13 3.74 2a2cA1 VAL 13 HB 0.01 0.03 0.06 -0.04 2.12 2.17 2a2cA1 VAL 13 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.62 2a2cA1 VAL 13 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.83 2a2cA1 ALA 14 H -0.02 0.09 -0.31 -0.55 8.40 7.60 2a2cA1 ALA 14 HA -0.04 0.07 0.25 -0.75 4.34 3.88 2a2cA1 ALA 14 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 2a2cA1 GLU 15 H -0.23 0.45 -0.30 -0.55 8.60 7.97 2a2cA1 GLU 15 HA -0.23 0.11 0.56 -0.75 4.29 3.98 2a2cA1 GLU 15 HB2 -0.92 0.01 0.05 -0.04 2.09 1.18 2a2cA1 GLU 15 HB3 -0.31 -0.00 0.14 -0.04 1.99 1.78 2a2cA1 GLU 15 HG2 -0.13 0.02 -0.01 -0.04 2.34 2.17 2a2cA1 GLU 15 HG3 -0.17 -0.15 0.03 -0.04 2.34 2.01 2a2cA1 HIS 16 H -0.17 0.59 -0.44 -0.55 8.41 7.85 2a2cA1 HIS 16 HA -0.03 0.33 1.23 -0.75 4.63 5.41 2a2cA1 HIS 16 HB2 -0.08 -0.10 0.17 -0.04 3.26 3.21 2a2cA1 HIS 16 HB3 -0.05 -0.04 0.04 -0.04 3.20 3.10 2a2cA1 HIS 16 HD2 -0.06 -0.09 -0.41 -0.04 6.97 6.36 2a2cA1 HIS 16 HE1 -0.02 0.03 -0.07 -0.04 7.75 7.65 2a2cA1 PRO 17 HA -0.00 0.09 0.31 -0.51 4.44 4.32 2a2cA1 PRO 17 HB2 0.01 0.03 -0.07 -0.04 2.28 2.20 2a2cA1 PRO 17 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 2a2cA1 PRO 17 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2a2cA1 PRO 17 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 2a2cA1 PRO 17 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 2a2cA1 PRO 17 HD3 -0.02 0.39 0.11 -0.04 3.65 4.08 2a2cA1 ARG 18 H 0.04 0.10 -0.46 -0.55 8.46 7.59 2a2cA1 ARG 18 HA 0.02 0.12 0.45 -0.75 4.34 4.18 2a2cA1 ARG 18 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 2a2cA1 ARG 18 HB3 -0.00 0.04 -0.10 -0.04 1.80 1.69 2a2cA1 ARG 18 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 2a2cA1 ARG 18 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 2a2cA1 ARG 18 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 2a2cA1 ARG 18 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 2a2cA1 LEU 19 H 0.01 0.26 -0.04 -0.55 8.37 8.06 2a2cA1 LEU 19 HA -0.07 0.08 0.44 -0.75 4.35 4.05 2a2cA1 LEU 19 HB2 -0.06 0.13 0.09 -0.04 1.64 1.75 2a2cA1 LEU 19 HB3 -0.39 -0.02 -0.06 -0.04 1.64 1.13 2a2cA1 LEU 19 HG -0.12 -0.05 -0.03 -0.04 1.64 1.39 2a2cA1 LEU 19 HD13 -0.23 0.01 -0.13 -0.04 0.93 0.54 2a2cA1 LEU 19 HD23 -0.46 0.02 -0.10 -0.04 0.89 0.30 2a2cA1 LEU 20 H 0.01 0.62 -0.20 -0.55 8.37 8.25 2a2cA1 LEU 20 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 2a2cA1 LEU 20 HB2 0.00 0.18 -0.08 -0.04 1.64 1.71 2a2cA1 LEU 20 HB3 0.01 0.05 -0.06 -0.04 1.64 1.60 2a2cA1 LEU 20 HG 0.02 -0.04 -0.06 -0.04 1.64 1.52 2a2cA1 LEU 20 HD13 0.00 -0.00 -0.42 -0.04 0.93 0.46 2a2cA1 LEU 20 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.81 2a2cA1 LYS 21 H 0.03 0.55 -0.17 -0.55 8.42 8.27 2a2cA1 LYS 21 HA 0.04 0.00 0.38 -0.75 4.32 3.98 2a2cA1 LYS 21 HB2 0.02 0.11 0.16 -0.04 1.87 2.12 2a2cA1 LYS 21 HB3 0.03 0.14 0.17 -0.04 1.79 2.10 2a2cA1 LYS 21 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2a2cA1 LYS 21 HG3 0.04 -0.04 -0.13 -0.04 1.46 1.28 2a2cA1 LYS 21 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 2a2cA1 LYS 21 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 2a2cA1 LYS 21 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2a2cA1 LYS 21 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2a2cA1 LEU 22 H 0.07 0.49 -0.28 -0.55 8.37 8.11 2a2cA1 LEU 22 HA 0.14 -0.01 0.34 -0.75 4.35 4.07 2a2cA1 LEU 22 HB2 0.10 0.20 0.19 -0.04 1.64 2.10 2a2cA1 LEU 22 HB3 0.26 0.07 0.08 -0.04 1.64 2.00 2a2cA1 LEU 22 HG 0.27 -0.03 -0.05 -0.04 1.64 1.79 2a2cA1 LEU 22 HD13 0.15 0.00 -0.11 -0.04 0.93 0.93 2a2cA1 LEU 22 HD23 0.18 0.01 -0.16 -0.04 0.89 0.88 2a2cA1 LYS 23 H 0.14 0.74 -0.18 -0.55 8.42 8.57 2a2cA1 LYS 23 HA 0.19 -0.00 0.40 -0.75 4.32 4.15 2a2cA1 LYS 23 HB2 0.18 0.02 0.12 -0.04 1.87 2.15 2a2cA1 LYS 23 HB3 0.10 0.10 0.21 -0.04 1.79 2.15 2a2cA1 LYS 23 HG2 0.11 -0.02 -0.14 -0.04 1.46 1.37 2a2cA1 LYS 23 HG3 0.14 0.01 0.05 -0.04 1.46 1.63 2a2cA1 LYS 23 HD2 0.09 -0.07 -0.02 -0.04 1.69 1.64 2a2cA1 LYS 23 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.68 2a2cA1 LYS 23 HE2 0.06 0.00 -0.04 -0.04 2.99 2.97 2a2cA1 LYS 23 HE3 0.08 0.04 -0.01 -0.04 2.99 3.06 2a2cA1 GLU 24 H 0.09 0.70 -0.04 -0.55 8.60 8.81 2a2cA1 GLU 24 HA 0.09 0.02 0.51 -0.75 4.29 4.15 2a2cA1 GLU 24 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 2a2cA1 GLU 24 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 2a2cA1 GLU 24 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 2a2cA1 GLU 24 HG3 0.06 0.06 0.05 -0.04 2.34 2.47 2a2cA1 MET 25 H 0.10 0.73 -0.07 -0.55 8.47 8.68 2a2cA1 MET 25 HA 0.03 0.01 0.41 -0.75 4.52 4.21 2a2cA1 MET 25 HB2 0.07 0.00 0.13 -0.04 2.15 2.31 2a2cA1 MET 25 HB3 0.08 0.00 -0.09 -0.04 2.03 1.97 2a2cA1 MET 25 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.61 2a2cA1 MET 25 HG3 0.02 0.00 0.02 -0.04 2.56 2.56 2a2cA1 MET 25 HE3 -0.02 0.03 -0.08 -0.04 2.10 1.99 2a2cA1 PHE 26 H 0.27 0.65 -0.23 -0.55 8.34 8.48 2a2cA1 PHE 26 HA 0.11 -0.02 0.45 -0.75 4.62 4.40 2a2cA1 PHE 26 HB2 0.12 0.01 0.08 -0.04 3.15 3.33 2a2cA1 PHE 26 HB3 0.10 0.10 0.16 -0.04 3.06 3.39 2a2cA1 PHE 26 HD2 0.14 0.13 -0.22 -0.04 7.28 7.29 2a2cA1 PHE 26 HE2 -0.09 0.10 -0.37 -0.04 7.38 6.98 2a2cA1 PHE 26 HZ -0.32 0.01 -0.18 -0.04 7.32 6.79 2a2cA1 ASN 27 H 0.26 0.55 -0.10 -0.55 8.53 8.70 2a2cA1 ASN 27 HA 0.26 0.18 0.32 -0.75 4.76 4.77 2a2cA1 ASN 27 HB2 0.16 0.07 0.02 -0.04 2.88 3.09 2a2cA1 ASN 27 HB3 0.10 0.08 0.07 -0.04 2.79 2.99 2a2cA1 ASN 27 HD21 0.06 -0.01 -0.15 -0.04 7.03 6.89 2a2cA1 ASN 27 HD22 0.06 0.01 -0.13 -0.04 7.74 7.63 2a2cA1 SER 28 H 0.04 0.48 -0.20 -0.55 8.46 8.24 2a2cA1 SER 28 HA -0.01 0.03 0.41 -0.75 4.49 4.16 2a2cA1 SER 28 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 2a2cA1 SER 28 HB3 -0.02 0.09 0.12 -0.04 3.93 4.07 2a2cA1 LYS 29 H -0.16 0.33 -0.41 -0.55 8.42 7.63 2a2cA1 LYS 29 HA -0.32 0.05 0.62 -0.75 4.32 3.92 2a2cA1 LYS 29 HB2 -0.32 0.09 0.10 -0.04 1.87 1.69 2a2cA1 LYS 29 HB3 -0.85 0.01 0.09 -0.04 1.79 0.99 2a2cA1 LYS 29 HG2 -0.74 -0.08 -0.07 -0.04 1.46 0.53 2a2cA1 LYS 29 HG3 -1.00 0.00 -0.04 -0.04 1.46 0.38 2a2cA1 LYS 29 HD2 -0.26 0.04 0.04 -0.04 1.69 1.47 2a2cA1 LYS 29 HD3 -0.21 -0.02 -0.01 -0.04 1.68 1.40 2a2cA1 LYS 29 HE2 -0.18 -0.05 0.01 -0.04 2.99 2.73 2a2cA1 LYS 29 HE3 -0.24 0.01 0.02 -0.04 2.99 2.74 2a2cA1 PHE 30 H -0.23 0.78 0.07 -0.55 8.34 8.40 2a2cA1 PHE 30 HA -0.15 0.26 1.18 -0.75 4.62 5.15 2a2cA1 PHE 30 HB2 -0.48 0.07 -0.01 -0.04 3.15 2.69 2a2cA1 PHE 30 HB3 -0.19 -0.06 0.09 -0.04 3.06 2.86 2a2cA1 PHE 30 HD2 -1.22 0.05 -0.06 -0.04 7.28 6.01 2a2cA1 PHE 30 HE2 -0.32 -0.06 -0.21 -0.04 7.38 6.75 2a2cA1 PHE 30 HZ -0.14 0.03 -0.23 -0.04 7.32 6.94 2a2cA1 GLY 31 H 0.01 0.83 0.07 -0.55 8.43 8.80 2a2cA1 GLY 31 HA2 0.04 -0.01 0.35 -0.51 4.01 3.89 2a2cA1 GLY 31 HA3 0.05 0.06 0.53 -0.51 4.01 4.14 2a2cA1 SER 32 H 0.21 0.22 -0.26 -0.55 8.46 8.08 2a2cA1 SER 32 HA 0.11 0.14 0.78 -0.75 4.49 4.77 2a2cA1 SER 32 HB2 0.10 0.05 -0.16 -0.04 3.95 3.89 2a2cA1 SER 32 HB3 0.19 0.00 -0.13 -0.04 3.93 3.95 2a2cA1 ILE 33 H 0.09 0.09 0.10 -0.55 8.25 7.98 2a2cA1 ILE 33 HA 0.15 0.16 0.68 -0.75 4.18 4.42 2a2cA1 ILE 33 HB 0.02 0.05 0.14 -0.04 1.89 2.06 2a2cA1 ILE 33 HG12 0.04 -0.06 0.05 -0.04 1.49 1.48 2a2cA1 ILE 33 HG13 0.01 0.05 -0.08 -0.04 1.21 1.15 2a2cA1 ILE 33 HG23 0.08 -0.01 -0.02 -0.04 0.93 0.93 2a2cA1 ILE 33 HD13 0.03 0.00 -0.01 -0.04 0.88 0.87 2a2cA1 PRO 34 HA -0.87 0.10 0.33 -0.51 4.44 3.50 2a2cA1 PRO 34 HB2 -1.00 0.01 -0.09 -0.04 2.28 1.16 2a2cA1 PRO 34 HB3 -1.25 -0.04 0.04 -0.04 2.02 0.73 2a2cA1 PRO 34 HG2 -0.30 -0.04 0.02 -0.04 2.03 1.67 2a2cA1 PRO 34 HG3 -0.69 0.03 0.01 -0.04 2.03 1.34 2a2cA1 PRO 34 HD2 -0.07 0.02 0.20 -0.04 3.68 3.79 2a2cA1 PRO 34 HD3 -0.11 0.18 0.22 -0.04 3.65 3.91 2a2cA1 LYS 35 H -0.40 0.69 0.56 -0.55 8.42 8.73 2a2cA1 LYS 35 HA -0.04 0.06 0.68 -0.75 4.32 4.27 2a2cA1 LYS 35 HB2 -0.05 -0.01 0.28 -0.04 1.87 2.05 2a2cA1 LYS 35 HB3 0.09 0.02 0.17 -0.04 1.79 2.04 2a2cA1 LYS 35 HG2 0.07 -0.04 0.16 -0.04 1.46 1.61 2a2cA1 LYS 35 HG3 0.05 -0.01 0.09 -0.04 1.46 1.55 2a2cA1 LYS 35 HD2 0.23 0.03 0.04 -0.04 1.69 1.94 2a2cA1 LYS 35 HD3 0.27 -0.01 -0.03 -0.04 1.68 1.86 2a2cA1 LYS 35 HE2 0.05 -0.04 0.02 -0.04 2.99 2.99 2a2cA1 LYS 35 HE3 0.06 -0.03 0.04 -0.04 2.99 3.01 2a2cA1 PHE 36 H -0.54 0.42 0.33 -0.55 8.34 8.00 2a2cA1 PHE 36 HA -0.03 0.10 0.75 -0.75 4.62 4.69 2a2cA1 PHE 36 HB2 0.02 0.07 0.18 -0.04 3.15 3.38 2a2cA1 PHE 36 HB3 -0.02 0.09 -0.16 -0.04 3.06 2.93 2a2cA1 PHE 36 HD2 -0.02 0.02 -0.23 -0.04 7.28 7.01 2a2cA1 PHE 36 HE2 0.00 0.01 -0.12 -0.04 7.38 7.23 2a2cA1 PHE 36 HZ 0.01 0.06 -0.13 -0.04 7.32 7.22 2a2cA1 TYR 37 H 0.41 0.72 0.45 -0.55 8.29 9.32 2a2cA1 TYR 37 HA -0.03 0.35 1.21 -0.75 4.56 5.33 2a2cA1 TYR 37 HB2 0.04 -0.07 -0.02 -0.04 3.06 2.97 2a2cA1 TYR 37 HB3 0.02 -0.01 0.00 -0.04 2.98 2.95 2a2cA1 TYR 37 HD2 0.01 0.08 -0.14 -0.04 7.15 7.07 2a2cA1 TYR 37 HE2 -0.02 -0.00 -0.12 -0.04 6.85 6.66 2a2cA1 VAL 38 H 0.19 0.48 0.41 -0.55 8.24 8.77 2a2cA1 VAL 38 HA 0.17 0.25 1.11 -0.75 4.13 4.91 2a2cA1 VAL 38 HB 0.16 -0.07 0.06 -0.04 2.12 2.23 2a2cA1 VAL 38 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 2a2cA1 VAL 38 HG23 0.33 -0.00 -0.26 -0.04 0.95 0.98 2a2cA1 ARG 39 H 0.07 0.74 0.39 -0.55 8.46 9.10 2a2cA1 ARG 39 HA 0.04 0.35 1.12 -0.75 4.34 5.10 2a2cA1 ARG 39 HB2 -0.01 -0.01 -0.04 -0.04 1.90 1.81 2a2cA1 ARG 39 HB3 0.01 -0.08 -0.07 -0.04 1.80 1.62 2a2cA1 ARG 39 HG2 -0.01 -0.05 -0.09 -0.04 1.67 1.47 2a2cA1 ARG 39 HG3 0.02 0.05 0.17 -0.04 1.67 1.87 2a2cA1 ARG 39 HD2 -0.02 0.08 -0.12 -0.04 3.22 3.11 2a2cA1 ARG 39 HD3 -0.02 -0.03 -0.32 -0.04 3.22 2.81 2a2cA1 ALA 40 H -0.02 0.47 0.28 -0.55 8.40 8.58 2a2cA1 ALA 40 HA -0.13 0.21 0.79 -0.75 4.34 4.46 2a2cA1 ALA 40 HB3 -0.17 0.03 0.04 -0.04 1.41 1.27 2a2cA1 PRO 41 HA -0.04 -0.03 0.71 -0.51 4.44 4.57 2a2cA1 PRO 41 HB2 -0.04 0.17 0.08 -0.04 2.28 2.45 2a2cA1 PRO 41 HB3 -0.04 0.06 0.03 -0.04 2.02 2.03 2a2cA1 PRO 41 HG2 -0.07 -0.08 0.03 -0.04 2.03 1.87 2a2cA1 PRO 41 HG3 -0.05 0.37 0.11 -0.04 2.03 2.41 2a2cA1 PRO 41 HD2 -0.16 0.08 0.24 -0.04 3.68 3.80 2a2cA1 PRO 41 HD3 -0.08 0.17 -0.12 -0.04 3.65 3.57 2a2cA1 GLY 42 H -0.03 0.54 0.21 -0.55 8.43 8.61 2a2cA1 GLY 42 HA2 -0.03 0.07 0.64 -0.51 4.01 4.18 2a2cA1 GLY 42 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 2a2cA1 ARG 43 H -0.00 0.47 0.16 -0.55 8.46 8.54 2a2cA1 ARG 43 HA -0.01 0.08 0.79 -0.75 4.34 4.44 2a2cA1 ARG 43 HB2 -0.03 0.09 -0.21 -0.04 1.90 1.71 2a2cA1 ARG 43 HB3 -0.03 0.15 -0.57 -0.04 1.80 1.31 2a2cA1 ARG 43 HG2 -0.01 0.02 -0.24 -0.04 1.67 1.40 2a2cA1 ARG 43 HG3 -0.01 -0.10 -0.22 -0.04 1.67 1.31 2a2cA1 ARG 43 HD2 -0.02 0.01 -0.83 -0.04 3.22 2.33 2a2cA1 ARG 43 HD3 -0.02 0.03 -0.36 -0.04 3.22 2.83 2a2cA1 VAL 44 H -0.04 0.69 0.21 -0.55 8.24 8.56 2a2cA1 VAL 44 HA -0.02 0.14 0.86 -0.75 4.13 4.36 2a2cA1 VAL 44 HB -0.01 0.00 -0.12 -0.04 2.12 1.96 2a2cA1 VAL 44 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.76 2a2cA1 VAL 44 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 2a2cA1 ASN 45 H -0.04 0.15 0.03 -0.55 8.53 8.12 2a2cA1 ASN 45 HA -0.09 0.08 0.71 -0.75 4.76 4.70 2a2cA1 ASN 45 HB2 -0.04 -0.05 -0.04 -0.04 2.88 2.71 2a2cA1 ASN 45 HB3 -0.05 -0.06 0.03 -0.04 2.79 2.67 2a2cA1 ASN 45 HD21 -0.05 0.27 -0.39 -0.04 7.03 6.81 2a2cA1 ASN 45 HD22 -0.06 -0.13 -0.28 -0.04 7.74 7.23 2a2cA1 ILE 46 H -0.20 0.53 0.26 -0.55 8.25 8.29 2a2cA1 ILE 46 HA -0.18 0.03 0.37 -0.75 4.18 3.65 2a2cA1 ILE 46 HB -0.43 0.00 0.18 -0.04 1.89 1.59 2a2cA1 ILE 46 HG12 -0.64 0.00 -0.12 -0.04 1.49 0.69 2a2cA1 ILE 46 HG13 -0.32 0.00 0.01 -0.04 1.21 0.86 2a2cA1 ILE 46 HG23 -0.36 0.00 -0.13 -0.04 0.93 0.40 2a2cA1 ILE 46 HD13 -0.46 0.00 -0.11 -0.04 0.88 0.28 2a2cA1 ILE 47 H -0.22 0.28 -0.01 -0.55 8.25 7.74 2a2cA1 ILE 47 HA -0.10 0.09 0.39 -0.75 4.18 3.81 2a2cA1 ILE 47 HB -0.25 0.17 -0.30 -0.04 1.89 1.47 2a2cA1 ILE 47 HG12 -0.07 -0.03 -0.15 -0.04 1.49 1.21 2a2cA1 ILE 47 HG13 -0.04 -0.06 0.08 -0.04 1.21 1.16 2a2cA1 ILE 47 HG23 -0.40 -0.00 -0.16 -0.04 0.93 0.32 2a2cA1 ILE 47 HD13 0.07 0.03 -0.24 -0.04 0.88 0.70 2a2cA1 GLY 48 H -0.07 0.10 0.07 -0.55 8.43 7.99 2a2cA1 GLY 48 HA2 -0.09 0.13 0.22 -0.51 4.01 3.76 2a2cA1 GLY 48 HA3 -0.07 0.17 0.86 -0.51 4.01 4.45 2a2cA1 GLU 49 H -0.03 0.12 0.09 -0.55 8.60 8.23 2a2cA1 GLU 49 HA -0.09 0.04 0.68 -0.75 4.29 4.17 2a2cA1 GLU 49 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 2a2cA1 GLU 49 HB3 0.02 0.07 -0.10 -0.04 1.99 1.93 2a2cA1 GLU 49 HG2 -0.03 0.15 -0.15 -0.04 2.34 2.28 2a2cA1 GLU 49 HG3 -0.16 -0.09 -0.09 -0.04 2.34 1.96 2a2cA1 HIS 50 H -0.24 0.08 0.12 -0.55 8.41 7.82 2a2cA1 HIS 50 HA -0.18 -0.08 0.30 -0.75 4.63 3.92 2a2cA1 HIS 50 HB2 -0.63 0.18 -0.21 -0.04 3.26 2.56 2a2cA1 HIS 50 HB3 -0.56 0.04 0.18 -0.04 3.20 2.83 2a2cA1 HIS 50 HD2 -0.20 0.00 -0.15 -0.04 6.97 6.58 2a2cA1 HIS 50 HE1 0.41 -0.07 0.03 -0.04 7.75 8.07 2a2cA1 ILE 51 H -0.22 0.03 -0.22 -0.55 8.25 7.30 2a2cA1 ILE 51 HA -0.30 0.30 0.95 -0.75 4.18 4.37 2a2cA1 ILE 51 HB 0.01 -0.03 -0.03 -0.04 1.89 1.80 2a2cA1 ILE 51 HG12 -0.07 0.00 -0.34 -0.04 1.49 1.04 2a2cA1 ILE 51 HG13 0.04 0.11 -0.49 -0.04 1.21 0.83 2a2cA1 ILE 51 HG23 -0.22 0.08 -0.33 -0.04 0.93 0.41 2a2cA1 ILE 51 HD13 -0.08 0.03 -0.21 -0.04 0.88 0.57 2a2cA1 ASP 52 H -0.20 -0.01 0.07 -0.55 8.40 7.71 2a2cA1 ASP 52 HA -0.08 0.49 0.45 -0.75 4.63 4.74 2a2cA1 ASP 52 HB2 -0.60 -0.05 0.03 -0.04 2.71 2.05 2a2cA1 ASP 52 HB3 0.03 0.15 0.11 -0.04 2.70 2.95 2a2cA1 TYR 53 H -0.44 0.04 -0.20 -0.55 8.29 7.14 2a2cA1 TYR 53 HA -0.13 0.15 0.37 -0.75 4.56 4.20 2a2cA1 TYR 53 HB2 0.01 0.23 0.00 -0.04 3.06 3.27 2a2cA1 TYR 53 HB3 0.03 -0.11 -0.25 -0.04 2.98 2.61 2a2cA1 TYR 53 HD2 0.11 -0.08 -0.16 -0.04 7.15 6.99 2a2cA1 TYR 53 HE2 0.09 0.01 -0.08 -0.04 6.85 6.83 2a2cA1 CYS 54 H -0.27 0.12 -0.89 -0.55 8.50 6.90 2a2cA1 CYS 54 HA 0.03 0.16 0.66 -0.75 4.58 4.67 2a2cA1 CYS 54 HB2 -0.01 0.09 0.09 -0.04 2.97 3.10 2a2cA1 CYS 54 HB3 0.01 -0.14 0.15 -0.04 2.97 2.95 2a2cA1 GLY 55 H -0.13 0.41 -0.39 -0.55 8.43 7.78 2a2cA1 GLY 55 HA2 -0.08 0.06 0.23 -0.51 4.01 3.71 2a2cA1 GLY 55 HA3 -0.15 0.04 0.53 -0.51 4.01 3.91 2a2cA1 TYR 56 H 0.06 0.42 -0.04 -0.55 8.29 8.18 2a2cA1 TYR 56 HA 0.09 0.23 0.90 -0.75 4.56 5.02 2a2cA1 TYR 56 HB2 -0.05 -0.06 -0.04 -0.04 3.06 2.87 2a2cA1 TYR 56 HB3 0.00 0.08 -0.00 -0.04 2.98 3.02 2a2cA1 TYR 56 HD2 -0.03 -0.02 -0.06 -0.04 7.15 7.01 2a2cA1 TYR 56 HE2 0.02 -0.01 -0.14 -0.04 6.85 6.68 2a2cA1 SER 57 H 0.23 0.10 0.16 -0.55 8.46 8.41 2a2cA1 SER 57 HA 0.03 0.27 0.63 -0.75 4.49 4.66 2a2cA1 SER 57 HB2 0.04 -0.05 0.02 -0.04 3.95 3.92 2a2cA1 SER 57 HB3 -0.04 0.07 -0.08 -0.04 3.93 3.83 2a2cA1 VAL 58 H -0.02 0.52 0.40 -0.55 8.24 8.58 2a2cA1 VAL 58 HA -0.02 0.17 0.89 -0.75 4.13 4.42 2a2cA1 VAL 58 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 2a2cA1 VAL 58 HG13 0.12 0.02 -0.14 -0.04 0.97 0.93 2a2cA1 VAL 58 HG23 0.12 0.00 0.01 -0.04 0.95 1.04 2a2cA1 LEU 59 H -0.09 0.30 0.21 -0.55 8.37 8.24 2a2cA1 LEU 59 HA -0.09 0.53 1.21 -0.75 4.35 5.24 2a2cA1 LEU 59 HB2 -0.13 0.00 -0.17 -0.04 1.64 1.29 2a2cA1 LEU 59 HB3 -0.28 0.00 0.22 -0.04 1.64 1.54 2a2cA1 LEU 59 HG -0.22 0.00 -0.07 -0.04 1.64 1.31 2a2cA1 LEU 59 HD13 -0.06 0.13 -0.26 -0.04 0.93 0.71 2a2cA1 LEU 59 HD23 -0.12 0.00 -0.13 -0.04 0.89 0.59 2a2cA1 PRO 60 HA -0.12 0.03 1.00 -0.51 4.44 4.84 2a2cA1 PRO 60 HB2 -0.05 0.07 -0.14 -0.04 2.28 2.12 2a2cA1 PRO 60 HB3 -0.04 -0.14 -0.09 -0.04 2.02 1.71 2a2cA1 PRO 60 HG2 -0.04 0.07 -0.13 -0.04 2.03 1.90 2a2cA1 PRO 60 HG3 -0.01 -0.04 -0.09 -0.04 2.03 1.86 2a2cA1 PRO 60 HD2 -0.06 0.50 0.17 -0.04 3.68 4.25 2a2cA1 PRO 60 HD3 -0.04 -0.09 -0.25 -0.04 3.65 3.23 2a2cA1 MET 61 H -0.09 0.59 0.33 -0.55 8.47 8.75 2a2cA1 MET 61 HA -0.06 0.17 0.72 -0.75 4.52 4.59 2a2cA1 MET 61 HB2 -0.07 0.10 0.13 -0.04 2.15 2.27 2a2cA1 MET 61 HB3 -0.13 -0.01 -0.09 -0.04 2.03 1.75 2a2cA1 MET 61 HG2 -0.16 -0.06 -0.04 -0.04 2.63 2.33 2a2cA1 MET 61 HG3 -0.08 0.13 -0.36 -0.04 2.56 2.21 2a2cA1 MET 61 HE3 -0.12 0.00 -0.27 -0.04 2.10 1.67 2a2cA1 ALA 62 H -0.03 0.25 0.12 -0.55 8.40 8.20 2a2cA1 ALA 62 HA -0.03 0.10 0.62 -0.75 4.34 4.28 2a2cA1 ALA 62 HB3 -0.03 0.07 -0.10 -0.04 1.41 1.32 2a2cA1 VAL 63 H -0.00 0.46 0.10 -0.55 8.24 8.25 2a2cA1 VAL 63 HA 0.03 0.24 0.87 -0.75 4.13 4.52 2a2cA1 VAL 63 HB 0.13 -0.10 0.10 -0.04 2.12 2.20 2a2cA1 VAL 63 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 2a2cA1 VAL 63 HG23 0.04 0.02 -0.31 -0.04 0.95 0.66 2a2cA1 GLU 64 H 0.04 0.10 0.13 -0.55 8.60 8.33 2a2cA1 GLU 64 HA -0.01 0.15 0.41 -0.75 4.29 4.08 2a2cA1 GLU 64 HB2 0.00 0.02 0.08 -0.04 2.09 2.16 2a2cA1 GLU 64 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.97 2a2cA1 GLU 64 HG2 -0.04 -0.03 -0.23 -0.04 2.34 2.01 2a2cA1 GLU 64 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 2a2cA1 GLN 65 H -0.03 -0.02 -0.11 -0.55 8.47 7.77 2a2cA1 GLN 65 HA -0.06 0.06 0.38 -0.75 4.36 3.99 2a2cA1 GLN 65 HB2 -0.02 -0.09 -0.02 -0.04 2.15 1.98 2a2cA1 GLN 65 HB3 -0.05 -0.03 -0.30 -0.04 2.02 1.60 2a2cA1 GLN 65 HG2 -0.19 0.21 0.04 -0.04 2.40 2.43 2a2cA1 GLN 65 HG3 -0.16 0.01 -0.02 -0.04 2.39 2.18 2a2cA1 GLN 65 HE21 -1.23 0.03 -0.01 -0.04 6.97 5.72 2a2cA1 GLN 65 HE22 -0.76 0.12 0.02 -0.04 7.69 7.03 2a2cA1 ASP 66 H -0.03 0.15 0.17 -0.55 8.40 8.14 2a2cA1 ASP 66 HA -0.03 0.05 0.73 -0.75 4.63 4.64 2a2cA1 ASP 66 HB2 -0.03 0.04 -0.23 -0.04 2.71 2.46 2a2cA1 ASP 66 HB3 -0.03 0.20 -0.44 -0.04 2.70 2.38 2a2cA1 VAL 67 H -0.02 0.75 0.29 -0.55 8.24 8.71 2a2cA1 VAL 67 HA 0.01 0.08 0.99 -0.75 4.13 4.45 2a2cA1 VAL 67 HB 0.01 0.14 -0.02 -0.04 2.12 2.21 2a2cA1 VAL 67 HG13 0.08 -0.01 -0.24 -0.04 0.97 0.76 2a2cA1 VAL 67 HG23 -0.02 -0.04 -0.15 -0.04 0.95 0.70 2a2cA1 LEU 68 H 0.04 0.81 0.37 -0.55 8.37 9.04 2a2cA1 LEU 68 HA 0.07 0.35 1.10 -0.75 4.35 5.11 2a2cA1 LEU 68 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.52 2a2cA1 LEU 68 HB3 0.05 0.05 0.22 -0.04 1.64 1.93 2a2cA1 LEU 68 HG 0.13 -0.01 -0.19 -0.04 1.64 1.53 2a2cA1 LEU 68 HD13 0.05 0.06 -0.10 -0.04 0.93 0.90 2a2cA1 LEU 68 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.68 2a2cA1 ILE 69 H 0.14 0.71 0.37 -0.55 8.25 8.92 2a2cA1 ILE 69 HA 0.16 0.31 1.12 -0.75 4.18 5.02 2a2cA1 ILE 69 HB 0.16 -0.01 0.05 -0.04 1.89 2.05 2a2cA1 ILE 69 HG12 0.23 -0.03 -0.14 -0.04 1.49 1.50 2a2cA1 ILE 69 HG13 0.16 -0.08 -0.52 -0.04 1.21 0.73 2a2cA1 ILE 69 HG23 0.22 0.02 -0.23 -0.04 0.93 0.89 2a2cA1 ILE 69 HD13 0.34 0.00 -0.23 -0.04 0.88 0.95 2a2cA1 ALA 70 H 0.14 0.56 0.34 -0.55 8.40 8.89 2a2cA1 ALA 70 HA -0.49 0.13 0.85 -0.75 4.34 4.08 2a2cA1 ALA 70 HB3 -0.08 -0.03 0.10 -0.04 1.41 1.36 2a2cA1 VAL 71 H -0.77 0.78 0.49 -0.55 8.24 8.18 2a2cA1 VAL 71 HA -0.20 0.39 1.19 -0.75 4.13 4.75 2a2cA1 VAL 71 HB -1.59 -0.01 0.02 -0.04 2.12 0.50 2a2cA1 VAL 71 HG13 -0.32 0.01 -0.16 -0.04 0.97 0.46 2a2cA1 VAL 71 HG23 -0.24 0.01 -0.31 -0.04 0.95 0.38 2a2cA1 GLU 72 H -0.15 0.56 0.28 -0.55 8.60 8.75 2a2cA1 GLU 72 HA -0.16 0.08 0.82 -0.75 4.29 4.27 2a2cA1 GLU 72 HB2 -0.09 0.03 0.02 -0.04 2.09 2.00 2a2cA1 GLU 72 HB3 0.28 -0.03 0.05 -0.04 1.99 2.24 2a2cA1 GLU 72 HG2 0.00 0.08 -0.28 -0.04 2.34 2.10 2a2cA1 GLU 72 HG3 0.01 0.03 0.03 -0.04 2.34 2.38 2a2cA1 PRO 73 HA 0.02 0.19 0.70 -0.51 4.44 4.85 2a2cA1 PRO 73 HB2 0.06 -0.04 0.02 -0.04 2.28 2.27 2a2cA1 PRO 73 HB3 0.08 0.15 0.15 -0.04 2.02 2.35 2a2cA1 PRO 73 HG2 0.16 0.05 0.08 -0.04 2.03 2.29 2a2cA1 PRO 73 HG3 0.22 0.06 0.06 -0.04 2.03 2.33 2a2cA1 PRO 73 HD2 0.03 0.09 0.24 -0.04 3.68 4.01 2a2cA1 PRO 73 HD3 -0.05 0.08 0.03 -0.04 3.65 3.66 2a2cA1 VAL 74 H 0.03 0.61 0.06 -0.55 8.24 8.39 2a2cA1 VAL 74 HA 0.02 0.16 0.81 -0.75 4.13 4.37 2a2cA1 VAL 74 HB 0.01 -0.17 0.10 -0.04 2.12 2.02 2a2cA1 VAL 74 HG13 -0.04 0.04 -0.24 -0.04 0.97 0.69 2a2cA1 VAL 74 HG23 0.01 0.01 -0.22 -0.04 0.95 0.70 2a2cA1 LYS 75 H 0.02 0.08 0.14 -0.55 8.42 8.10 2a2cA1 LYS 75 HA 0.06 0.17 0.57 -0.75 4.32 4.37 2a2cA1 LYS 75 HB2 0.00 -0.05 0.13 -0.04 1.87 1.90 2a2cA1 LYS 75 HB3 -0.02 -0.00 -0.00 -0.04 1.79 1.73 2a2cA1 LYS 75 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 2a2cA1 LYS 75 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2a2cA1 LYS 75 HD2 0.04 0.06 0.01 -0.04 1.69 1.76 2a2cA1 LYS 75 HD3 0.04 -0.07 -0.38 -0.04 1.68 1.23 2a2cA1 LYS 75 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 2a2cA1 LYS 75 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 2a2cA1 THR 76 H 0.02 -0.03 -0.03 -0.55 8.28 7.70 2a2cA1 THR 76 HA -0.06 0.07 0.44 -0.75 4.39 4.08 2a2cA1 THR 76 HB 0.03 -0.03 -0.00 -0.04 4.32 4.27 2a2cA1 THR 76 HG23 -0.02 0.00 0.02 -0.04 1.22 1.19 2a2cA1 TYR 77 H 0.09 0.10 0.01 -0.55 8.29 7.94 2a2cA1 TYR 77 HA -0.00 0.34 0.88 -0.75 4.56 5.02 2a2cA1 TYR 77 HB2 -0.01 -0.10 0.17 -0.04 3.06 3.09 2a2cA1 TYR 77 HB3 -0.01 -0.01 0.26 -0.04 2.98 3.19 2a2cA1 TYR 77 HD2 -0.00 0.11 -0.26 -0.04 7.15 6.96 2a2cA1 TYR 77 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 2a2cA1 ALA 78 H 0.09 0.22 -0.58 -0.55 8.40 7.59 2a2cA1 ALA 78 HA 0.01 0.28 1.07 -0.75 4.34 4.95 2a2cA1 ALA 78 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.25 2a2cA1 LEU 79 H -0.06 0.82 0.36 -0.55 8.37 8.95 2a2cA1 LEU 79 HA -0.05 0.30 1.01 -0.75 4.35 4.86 2a2cA1 LEU 79 HB2 0.01 0.12 -0.04 -0.04 1.64 1.69 2a2cA1 LEU 79 HB3 -0.04 -0.08 0.14 -0.04 1.64 1.63 2a2cA1 LEU 79 HG -0.12 -0.06 -0.45 -0.04 1.64 0.96 2a2cA1 LEU 79 HD13 -0.10 0.06 -0.10 -0.04 0.93 0.75 2a2cA1 LEU 79 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.72 2a2cA1 GLN 80 H -0.11 0.66 0.35 -0.55 8.47 8.82 2a2cA1 GLN 80 HA -0.09 0.17 1.13 -0.75 4.36 4.82 2a2cA1 GLN 80 HB2 -0.08 -0.02 0.22 -0.04 2.15 2.23 2a2cA1 GLN 80 HB3 0.15 0.03 0.06 -0.04 2.02 2.22 2a2cA1 GLN 80 HG2 -0.05 -0.00 -0.09 -0.04 2.40 2.21 2a2cA1 GLN 80 HG3 -0.05 -0.02 -0.26 -0.04 2.39 2.01 2a2cA1 GLN 80 HE21 0.09 0.03 -0.03 -0.04 6.97 7.02 2a2cA1 GLN 80 HE22 -0.06 0.01 -0.04 -0.04 7.69 7.56 2a2cA1 LEU 81 H -0.02 0.78 0.42 -0.55 8.37 9.00 2a2cA1 LEU 81 HA 0.01 0.24 1.07 -0.75 4.35 4.91 2a2cA1 LEU 81 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 2a2cA1 LEU 81 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.52 2a2cA1 LEU 81 HG -0.57 0.03 -0.17 -0.04 1.64 0.88 2a2cA1 LEU 81 HD13 -0.52 -0.03 -0.08 -0.04 0.93 0.26 2a2cA1 LEU 81 HD23 -0.46 0.01 -0.03 -0.04 0.89 0.37 2a2cA1 ALA 82 H 0.27 0.64 0.47 -0.55 8.40 9.23 2a2cA1 ALA 82 HA 0.29 0.14 0.91 -0.75 4.34 4.93 2a2cA1 ALA 82 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 2a2cA1 ASN 83 H 0.09 0.31 0.20 -0.55 8.53 8.58 2a2cA1 ASN 83 HA -0.02 0.16 1.08 -0.75 4.76 5.23 2a2cA1 ASN 83 HB2 -0.62 0.00 -0.10 -0.04 2.88 2.12 2a2cA1 ASN 83 HB3 -0.18 0.23 0.09 -0.04 2.79 2.89 2a2cA1 ASN 83 HD21 -0.68 -0.09 -0.02 -0.04 7.03 6.20 2a2cA1 ASN 83 HD22 -1.73 0.01 -0.05 -0.04 7.74 5.92 2a2cA1 THR 84 H -0.01 0.65 0.36 -0.55 8.28 8.73 2a2cA1 THR 84 HA 0.01 0.13 0.53 -0.75 4.39 4.30 2a2cA1 THR 84 HB 0.02 -0.00 0.09 -0.04 4.32 4.38 2a2cA1 THR 84 HG23 0.06 0.03 -0.08 -0.04 1.22 1.18 2a2cA1 ASN 85 H -0.03 0.05 -0.20 -0.55 8.53 7.80 2a2cA1 ASN 85 HA -0.04 0.23 0.82 -0.75 4.76 5.02 2a2cA1 ASN 85 HB2 0.02 0.04 0.06 -0.04 2.88 2.96 2a2cA1 ASN 85 HB3 0.14 -0.04 0.17 -0.04 2.79 3.01 2a2cA1 ASN 85 HD21 -0.09 0.03 -0.00 -0.04 7.03 6.93 2a2cA1 ASN 85 HD22 0.08 0.02 0.02 -0.04 7.74 7.82 2a2cA1 PRO 86 HA -0.04 0.14 0.22 -0.51 4.44 4.25 2a2cA1 PRO 86 HB2 -0.05 0.02 -0.04 -0.04 2.28 2.17 2a2cA1 PRO 86 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 2a2cA1 PRO 86 HG2 -0.06 0.00 0.06 -0.04 2.03 2.00 2a2cA1 PRO 86 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 2a2cA1 PRO 86 HD2 -0.06 0.04 0.26 -0.04 3.68 3.88 2a2cA1 PRO 86 HD3 -0.04 0.38 0.23 -0.04 3.65 4.19 2a2cA1 LEU 87 H -0.22 0.03 -0.58 -0.55 8.37 7.05 2a2cA1 LEU 87 HA -0.21 0.06 0.37 -0.75 4.35 3.82 2a2cA1 LEU 87 HB2 -0.31 -0.00 0.05 -0.04 1.64 1.33 2a2cA1 LEU 87 HB3 -0.77 -0.02 -0.03 -0.04 1.64 0.77 2a2cA1 LEU 87 HG -0.97 -0.00 -0.18 -0.04 1.64 0.45 2a2cA1 LEU 87 HD13 -0.19 0.01 0.07 -0.04 0.93 0.78 2a2cA1 LEU 87 HD23 -0.38 -0.01 -0.02 -0.04 0.89 0.43 2a2cA1 TYR 88 H -0.25 0.61 -0.37 -0.55 8.29 7.73 2a2cA1 TYR 88 HA -0.18 0.13 0.88 -0.75 4.56 4.63 2a2cA1 TYR 88 HB2 -0.89 0.02 0.16 -0.04 3.06 2.31 2a2cA1 TYR 88 HB3 -2.53 -0.05 0.00 -0.04 2.98 0.37 2a2cA1 TYR 88 HD2 -0.30 0.00 0.02 -0.04 7.15 6.84 2a2cA1 TYR 88 HE2 -0.07 -0.00 -0.02 -0.04 6.85 6.72 2a2cA1 PRO 89 HA 0.18 0.05 0.43 -0.51 4.44 4.59 2a2cA1 PRO 89 HB2 0.29 0.12 -0.02 -0.04 2.28 2.62 2a2cA1 PRO 89 HB3 0.16 0.01 0.13 -0.04 2.02 2.28 2a2cA1 PRO 89 HG2 0.26 -0.05 0.10 -0.04 2.03 2.30 2a2cA1 PRO 89 HG3 0.14 0.06 0.08 -0.04 2.03 2.27 2a2cA1 PRO 89 HD2 0.44 -0.07 0.26 -0.04 3.68 4.26 2a2cA1 PRO 89 HD3 0.11 0.42 0.05 -0.04 3.65 4.19 2a2cA1 ASP 90 H 0.18 0.06 0.23 -0.55 8.40 8.32 2a2cA1 ASP 90 HA 0.33 0.14 0.56 -0.75 4.63 4.91 2a2cA1 ASP 90 HB2 0.09 -0.07 0.09 -0.04 2.71 2.78 2a2cA1 ASP 90 HB3 0.08 0.06 0.10 -0.04 2.70 2.90 2a2cA1 PHE 91 H 0.18 0.61 0.43 -0.55 8.34 9.01 2a2cA1 PHE 91 HA -0.10 0.08 0.76 -0.75 4.62 4.61 2a2cA1 PHE 91 HB2 -0.28 0.10 -0.18 -0.04 3.15 2.75 2a2cA1 PHE 91 HB3 -0.34 -0.05 0.01 -0.04 3.06 2.63 2a2cA1 PHE 91 HD2 -0.39 0.01 -0.07 -0.04 7.28 6.79 2a2cA1 PHE 91 HE2 -0.21 -0.01 -0.07 -0.04 7.38 7.05 2a2cA1 PHE 91 HZ -0.17 -0.02 -0.05 -0.04 7.32 7.04 2a2cA1 SER 92 H -1.09 0.25 0.26 -0.55 8.46 7.33 2a2cA1 SER 92 HA -0.42 0.38 1.16 -0.75 4.49 4.86 2a2cA1 SER 92 HB2 -0.30 -0.06 0.05 -0.04 3.95 3.60 2a2cA1 SER 92 HB3 -0.23 0.02 0.01 -0.04 3.93 3.69 2a2cA1 THR 93 H -0.29 0.69 0.42 -0.55 8.28 8.55 2a2cA1 THR 93 HA -0.24 0.09 0.68 -0.75 4.39 4.17 2a2cA1 THR 93 HB -0.25 0.10 -0.09 -0.04 4.32 4.04 2a2cA1 THR 93 HG23 0.04 0.03 -0.10 -0.04 1.22 1.16 2a2cA1 SER 94 H -0.05 0.08 0.23 -0.55 8.46 8.17 2a2cA1 SER 94 HA 0.00 0.36 0.91 -0.75 4.49 5.01 2a2cA1 SER 94 HB2 -0.03 -0.08 0.01 -0.04 3.95 3.81 2a2cA1 SER 94 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 2a2cA1 ALA 95 H -0.01 -0.08 0.12 -0.55 8.40 7.88 2a2cA1 ALA 95 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 2a2cA1 ALA 95 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 2a2cA1 ASN 96 H 0.01 0.03 0.21 -0.55 8.53 8.23 2a2cA1 ASN 96 HA 0.00 0.11 0.55 -0.75 4.76 4.67 2a2cA1 ASN 96 HB2 0.01 -0.10 0.14 -0.04 2.88 2.90 2a2cA1 ASN 96 HB3 0.01 0.05 -0.10 -0.04 2.79 2.70 2a2cA1 ASN 96 HD21 0.05 -0.01 0.01 -0.04 7.03 7.03 2a2cA1 ASN 96 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.70 2a2cA1 ASN 97 H -0.00 -0.07 -0.07 -0.55 8.53 7.85 2a2cA1 ASN 97 HA -0.02 0.22 0.32 -0.75 4.76 4.52 2a2cA1 ASN 97 HB2 -0.02 -0.05 0.03 -0.04 2.88 2.80 2a2cA1 ASN 97 HB3 -0.03 0.08 0.05 -0.04 2.79 2.85 2a2cA1 ASN 97 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 2a2cA1 ASN 97 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 2a2cA1 ILE 100 HA -0.07 -0.20 0.26 -0.75 4.18 3.42 2a2cA1 ILE 100 HB -0.04 0.16 -0.01 -0.04 1.89 1.96 2a2cA1 ILE 100 HG12 -0.08 -0.03 -0.08 -0.04 1.49 1.27 2a2cA1 ILE 100 HG13 -0.09 -0.02 -0.07 -0.04 1.21 0.99 2a2cA1 ILE 100 HG23 -0.10 -0.07 -0.18 -0.04 0.93 0.55 2a2cA1 ILE 100 HD13 -0.15 0.01 -0.15 -0.04 0.88 0.55 2a2cA1 ASP 101 H -0.06 0.02 0.08 -0.55 8.40 7.90 2a2cA1 ASP 101 HA -0.02 0.09 0.28 -0.75 4.63 4.22 2a2cA1 ASP 101 HB2 -0.05 -0.17 0.09 -0.04 2.71 2.53 2a2cA1 ASP 101 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 2a2cA1 LYS 102 H -0.07 0.01 -0.14 -0.55 8.42 7.67 2a2cA1 LYS 102 HA -0.05 -0.08 0.24 -0.75 4.32 3.68 2a2cA1 LYS 102 HB2 -0.03 0.06 -0.09 -0.04 1.87 1.77 2a2cA1 LYS 102 HB3 -0.01 0.22 -0.16 -0.04 1.79 1.81 2a2cA1 LYS 102 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.33 2a2cA1 LYS 102 HG3 -0.02 0.06 -0.12 -0.04 1.46 1.34 2a2cA1 LYS 102 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 2a2cA1 LYS 102 HD3 0.00 -0.10 0.00 -0.04 1.68 1.54 2a2cA1 LYS 102 HE2 0.01 -0.18 -0.16 -0.04 2.99 2.61 2a2cA1 LYS 102 HE3 0.03 0.31 -0.18 -0.04 2.99 3.11 2a2cA1 THR 103 H -0.04 -0.73 0.00 -0.55 8.28 6.96 2a2cA1 THR 103 HA -0.01 0.14 0.49 -0.75 4.39 4.25 2a2cA1 THR 103 HB -0.01 -0.05 -0.04 -0.04 4.32 4.17 2a2cA1 THR 103 HG23 -0.01 0.03 0.06 -0.04 1.22 1.27 2a2cA1 LYS 104 H -0.04 -0.36 0.11 -0.55 8.42 7.57 2a2cA1 LYS 104 HA -0.02 0.21 0.61 -0.75 4.32 4.37 2a2cA1 LYS 104 HB2 -0.02 -0.02 -0.06 -0.04 1.87 1.73 2a2cA1 LYS 104 HB3 -0.01 0.15 -0.11 -0.04 1.79 1.77 2a2cA1 LYS 104 HG2 -0.03 -0.27 0.06 -0.04 1.46 1.17 2a2cA1 LYS 104 HG3 -0.05 -0.05 0.15 -0.04 1.46 1.47 2a2cA1 LYS 104 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 2a2cA1 LYS 104 HD3 -0.00 0.06 -0.07 -0.04 1.68 1.63 2a2cA1 LYS 104 HE2 -0.01 -0.07 -0.10 -0.04 2.99 2.76 2a2cA1 LYS 104 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 2a2cA1 PRO 105 HA -0.15 0.13 0.53 -0.51 4.44 4.45 2a2cA1 PRO 105 HB2 0.07 -0.06 0.17 -0.04 2.28 2.41 2a2cA1 PRO 105 HB3 -0.09 0.05 0.02 -0.04 2.02 1.95 2a2cA1 PRO 105 HG2 0.04 -0.05 -0.05 -0.04 2.03 1.93 2a2cA1 PRO 105 HG3 -0.00 0.16 -0.35 -0.04 2.03 1.81 2a2cA1 PRO 105 HD2 0.00 0.12 0.13 -0.04 3.68 3.90 2a2cA1 PRO 105 HD3 -0.02 0.22 0.03 -0.04 3.65 3.84 2a2cA1 LEU 106 H -0.18 0.36 0.21 -0.55 8.37 8.21 2a2cA1 LEU 106 HA 0.00 0.11 0.41 -0.75 4.35 4.12 2a2cA1 LEU 106 HB2 -0.82 -0.08 0.09 -0.04 1.64 0.79 2a2cA1 LEU 106 HB3 -0.42 0.01 0.08 -0.04 1.64 1.27 2a2cA1 LEU 106 HG -0.11 0.04 0.03 -0.04 1.64 1.56 2a2cA1 LEU 106 HD13 -0.04 0.01 0.04 -0.04 0.93 0.91 2a2cA1 LEU 106 HD23 0.04 0.02 0.00 -0.04 0.89 0.92 2a2cA1 TRP 107 H 0.39 0.22 0.18 -0.55 7.97 8.22 2a2cA1 TRP 107 HA 0.21 0.05 0.37 -0.75 4.62 4.50 2a2cA1 TRP 107 HB2 -0.12 -0.02 0.07 -0.04 3.23 3.11 2a2cA1 TRP 107 HB3 0.19 0.06 0.16 -0.04 3.23 3.60 2a2cA1 TRP 107 HD1 0.20 0.01 0.10 -0.04 7.22 7.49 2a2cA1 TRP 107 HE1 0.23 0.56 -0.21 -0.04 10.20 10.74 2a2cA1 TRP 107 HE3 -0.04 -0.09 -0.21 -0.04 7.59 7.21 2a2cA1 TRP 107 HZ2 0.13 0.12 -0.34 -0.04 7.44 7.31 2a2cA1 TRP 107 HZ3 0.07 -0.02 -0.12 -0.04 7.13 7.02 2a2cA1 TRP 107 HH2 0.04 0.09 -0.22 -0.04 7.19 7.05 2a2cA1 HIS 108 H -1.41 0.18 -0.19 -0.55 8.41 6.44 2a2cA1 HIS 108 HA -1.13 0.06 0.33 -0.75 4.63 3.14 2a2cA1 HIS 108 HB2 -0.75 0.03 0.00 -0.04 3.26 2.50 2a2cA1 HIS 108 HB3 -1.44 0.11 0.01 -0.04 3.20 1.83 2a2cA1 HIS 108 HD2 -0.88 0.01 -0.32 -0.04 6.97 5.74 2a2cA1 HIS 108 HE1 -0.31 0.05 -0.00 -0.04 7.75 7.43 2a2cA1 ASN 109 H -0.66 0.41 -0.46 -0.55 8.53 7.28 2a2cA1 ASN 109 HA -0.16 0.08 0.39 -0.75 4.76 4.32 2a2cA1 ASN 109 HB2 -0.41 0.13 0.01 -0.04 2.88 2.57 2a2cA1 ASN 109 HB3 -0.25 0.04 -0.01 -0.04 2.79 2.52 2a2cA1 ASN 109 HD21 -0.24 0.01 0.14 -0.04 7.03 6.90 2a2cA1 ASN 109 HD22 -0.28 0.01 0.16 -0.04 7.74 7.60 2a2cA1 TYR 110 H -0.00 0.47 -0.23 -0.55 8.29 7.97 2a2cA1 TYR 110 HA 0.01 0.09 0.50 -0.75 4.56 4.40 2a2cA1 TYR 110 HB2 0.09 0.11 0.08 -0.04 3.06 3.29 2a2cA1 TYR 110 HB3 0.05 -0.03 -0.01 -0.04 2.98 2.95 2a2cA1 TYR 110 HD2 0.04 0.09 0.06 -0.04 7.15 7.30 2a2cA1 TYR 110 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2a2cA1 PHE 111 H 0.19 0.22 -0.25 -0.55 8.34 7.94 2a2cA1 PHE 111 HA 0.09 0.06 0.31 -0.75 4.62 4.33 2a2cA1 PHE 111 HB2 0.02 -0.05 0.03 -0.04 3.15 3.10 2a2cA1 PHE 111 HB3 -0.11 0.16 0.10 -0.04 3.06 3.16 2a2cA1 PHE 111 HD2 0.08 -0.00 -0.27 -0.04 7.28 7.04 2a2cA1 PHE 111 HE2 0.07 0.03 -0.13 -0.04 7.38 7.30 2a2cA1 PHE 111 HZ 0.05 0.06 -0.13 -0.04 7.32 7.26 2a2cA1 LEU 112 H 0.13 0.46 -0.18 -0.55 8.37 8.23 2a2cA1 LEU 112 HA 0.17 0.02 0.29 -0.75 4.35 4.08 2a2cA1 LEU 112 HB2 -0.01 0.05 0.07 -0.04 1.64 1.72 2a2cA1 LEU 112 HB3 0.03 0.05 -0.05 -0.04 1.64 1.62 2a2cA1 LEU 112 HG 0.09 0.18 0.00 -0.04 1.64 1.87 2a2cA1 LEU 112 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.77 2a2cA1 LEU 112 HD23 0.20 0.00 -0.10 -0.04 0.89 0.95 2a2cA1 CYS 113 H 0.03 0.45 -0.34 -0.55 8.50 8.09 2a2cA1 CYS 113 HA 0.09 0.08 0.32 -0.75 4.58 4.31 2a2cA1 CYS 113 HB2 0.09 0.07 0.09 -0.04 2.97 3.18 2a2cA1 CYS 113 HB3 0.14 -0.04 -0.34 -0.04 2.97 2.69 2a2cA1 GLY 114 H -0.00 0.41 -0.28 -0.55 8.43 8.01 2a2cA1 GLY 114 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 2a2cA1 GLY 114 HA3 -0.09 0.12 0.28 -0.51 4.01 3.81 2a2cA1 LEU 115 H -0.14 0.53 -0.14 -0.55 8.37 8.07 2a2cA1 LEU 115 HA -0.03 0.02 0.37 -0.75 4.35 3.96 2a2cA1 LEU 115 HB2 -0.02 0.00 -0.01 -0.04 1.64 1.57 2a2cA1 LEU 115 HB3 0.06 0.02 0.07 -0.04 1.64 1.75 2a2cA1 LEU 115 HG 0.05 -0.05 -0.05 -0.04 1.64 1.55 2a2cA1 LEU 115 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.01 2a2cA1 LEU 115 HD23 0.06 0.00 -0.21 -0.04 0.89 0.70 2a2cA1 LYS 116 H 0.01 0.70 -0.22 -0.55 8.42 8.35 2a2cA1 LYS 116 HA -0.00 0.00 0.32 -0.75 4.32 3.89 2a2cA1 LYS 116 HB2 -0.07 -0.01 0.01 -0.04 1.87 1.76 2a2cA1 LYS 116 HB3 -0.04 0.11 0.13 -0.04 1.79 1.95 2a2cA1 LYS 116 HG2 -0.15 -0.02 -0.20 -0.04 1.46 1.05 2a2cA1 LYS 116 HG3 -0.12 -0.04 -0.03 -0.04 1.46 1.23 2a2cA1 LYS 116 HD2 -0.28 0.01 -0.20 -0.04 1.69 1.18 2a2cA1 LYS 116 HD3 -0.95 -0.01 -0.07 -0.04 1.68 0.60 2a2cA1 LYS 116 HE2 -0.21 -0.05 -0.03 -0.04 2.99 2.66 2a2cA1 LYS 116 HE3 -0.31 0.07 -0.01 -0.04 2.99 2.71 2a2cA1 GLY 117 H 0.07 0.56 -0.20 -0.55 8.43 8.31 2a2cA1 GLY 117 HA2 0.12 0.01 0.33 -0.51 4.01 3.95 2a2cA1 GLY 117 HA3 0.07 0.02 0.24 -0.51 4.01 3.83 2a2cA1 ILE 118 H 0.04 0.41 -0.28 -0.55 8.25 7.87 2a2cA1 ILE 118 HA 0.01 0.01 0.44 -0.75 4.18 3.89 2a2cA1 ILE 118 HB 0.08 0.09 0.10 -0.04 1.89 2.12 2a2cA1 ILE 118 HG12 0.02 0.18 0.09 -0.04 1.49 1.74 2a2cA1 ILE 118 HG13 0.04 0.12 0.11 -0.04 1.21 1.44 2a2cA1 ILE 118 HG23 0.24 -0.02 -0.17 -0.04 0.93 0.94 2a2cA1 ILE 118 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 2a2cA1 GLN 119 H 0.07 0.62 -0.01 -0.55 8.47 8.60 2a2cA1 GLN 119 HA 0.15 -0.01 0.32 -0.75 4.36 4.07 2a2cA1 GLN 119 HB2 0.03 0.04 0.07 -0.04 2.15 2.24 2a2cA1 GLN 119 HB3 0.03 0.12 -0.10 -0.04 2.02 2.03 2a2cA1 GLN 119 HG2 0.03 -0.04 -0.03 -0.04 2.40 2.33 2a2cA1 GLN 119 HG3 0.05 0.07 0.03 -0.04 2.39 2.49 2a2cA1 GLN 119 HE21 -0.02 -0.03 -0.22 -0.04 6.97 6.66 2a2cA1 GLN 119 HE22 -0.00 0.07 -0.18 -0.04 7.69 7.53 2a2cA1 GLU 120 H 0.05 0.71 -0.13 -0.55 8.60 8.69 2a2cA1 GLU 120 HA 0.03 0.05 0.40 -0.75 4.29 4.01 2a2cA1 GLU 120 HB2 0.06 0.09 0.07 -0.04 2.09 2.27 2a2cA1 GLU 120 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 2a2cA1 GLU 120 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2a2cA1 GLU 120 HG3 0.01 0.08 0.06 -0.04 2.34 2.45 2a2cA1 HIS 121 H 0.06 0.44 -0.34 -0.55 8.41 8.02 2a2cA1 HIS 121 HA -0.14 -0.04 0.38 -0.75 4.63 4.08 2a2cA1 HIS 121 HB2 -0.22 0.06 0.15 -0.04 3.26 3.21 2a2cA1 HIS 121 HB3 -0.52 0.15 0.12 -0.04 3.20 2.91 2a2cA1 HIS 121 HD2 -1.73 0.03 -0.15 -0.04 6.97 5.08 2a2cA1 HIS 121 HE1 -0.14 -0.06 0.01 -0.04 7.75 7.52 2a2cA1 PHE 122 H 0.07 0.44 -0.32 -0.55 8.34 7.98 2a2cA1 PHE 122 HA -0.11 0.12 0.77 -0.75 4.62 4.64 2a2cA1 PHE 122 HB2 0.01 0.07 0.09 -0.04 3.15 3.28 2a2cA1 PHE 122 HB3 -0.01 -0.06 0.15 -0.04 3.06 3.10 2a2cA1 PHE 122 HD2 0.03 0.06 -0.03 -0.04 7.28 7.29 2a2cA1 PHE 122 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.31 2a2cA1 PHE 122 HZ 0.06 0.05 -0.18 -0.04 7.32 7.20 2a2cA1 GLY 123 H -0.00 0.55 -0.51 -0.55 8.43 7.92 2a2cA1 GLY 123 HA2 0.01 0.02 0.28 -0.51 4.01 3.82 2a2cA1 GLY 123 HA3 0.01 -0.05 0.36 -0.51 4.01 3.82 2a2cA1 LEU 124 H 0.08 0.51 -0.27 -0.55 8.37 8.15 2a2cA1 LEU 124 HA 0.02 -0.01 0.56 -0.75 4.35 4.17 2a2cA1 LEU 124 HB2 0.05 -0.02 0.04 -0.04 1.64 1.68 2a2cA1 LEU 124 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 2a2cA1 LEU 124 HG 0.13 0.07 -0.15 -0.04 1.64 1.64 2a2cA1 LEU 124 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 2a2cA1 LEU 124 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2a2cA1 SER 125 H 0.00 0.02 0.18 -0.55 8.46 8.12 2a2cA1 SER 125 HA -0.00 0.21 0.80 -0.75 4.49 4.75 2a2cA1 SER 125 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 2a2cA1 SER 125 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 2a2cA1 ASN 126 H -0.03 -0.06 0.09 -0.55 8.53 7.98 2a2cA1 ASN 126 HA -0.05 0.06 0.52 -0.75 4.76 4.53 2a2cA1 ASN 126 HB2 -0.11 -0.03 0.06 -0.04 2.88 2.76 2a2cA1 ASN 126 HB3 -0.45 0.12 -0.02 -0.04 2.79 2.40 2a2cA1 ASN 126 HD21 0.12 -0.02 0.02 -0.04 7.03 7.11 2a2cA1 ASN 126 HD22 0.13 0.03 0.03 -0.04 7.74 7.89 2a2cA1 LEU 127 H -0.16 0.09 0.10 -0.55 8.37 7.85 2a2cA1 LEU 127 HA -0.09 0.06 0.35 -0.75 4.35 3.92 2a2cA1 LEU 127 HB2 -0.04 0.27 -0.08 -0.04 1.64 1.75 2a2cA1 LEU 127 HB3 -0.07 0.01 -0.08 -0.04 1.64 1.45 2a2cA1 LEU 127 HG -0.03 0.12 -0.55 -0.04 1.64 1.14 2a2cA1 LEU 127 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 2a2cA1 LEU 127 HD23 -0.00 -0.03 -0.30 -0.04 0.89 0.52 2a2cA1 THR 128 H -0.06 0.11 0.04 -0.55 8.28 7.81 2a2cA1 THR 128 HA -0.13 0.07 0.43 -0.75 4.39 4.00 2a2cA1 THR 128 HB 0.03 -0.08 0.08 -0.04 4.32 4.31 2a2cA1 THR 128 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 2a2cA1 GLY 129 H -0.03 0.18 0.18 -0.55 8.43 8.22 2a2cA1 GLY 129 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 2a2cA1 GLY 129 HA3 0.10 0.32 0.38 -0.51 4.01 4.30 2a2cA1 MET 130 H -0.01 0.51 0.40 -0.55 8.47 8.83 2a2cA1 MET 130 HA -0.03 0.06 0.58 -0.75 4.52 4.38 2a2cA1 MET 130 HB2 -0.02 -0.03 -0.06 -0.04 2.15 2.00 2a2cA1 MET 130 HB3 0.03 0.18 -0.24 -0.04 2.03 1.96 2a2cA1 MET 130 HG2 0.05 0.09 -0.18 -0.04 2.63 2.54 2a2cA1 MET 130 HG3 0.01 -0.07 -0.36 -0.04 2.56 2.09 2a2cA1 MET 130 HE3 0.21 0.04 -0.13 -0.04 2.10 2.18 2a2cA1 ASN 131 H -0.14 0.74 0.36 -0.55 8.53 8.95 2a2cA1 ASN 131 HA -0.42 0.19 1.07 -0.75 4.76 4.85 2a2cA1 ASN 131 HB2 -0.46 -0.02 0.15 -0.04 2.88 2.50 2a2cA1 ASN 131 HB3 -2.30 0.00 0.02 -0.04 2.79 0.47 2a2cA1 ASN 131 HD21 -0.12 -0.03 -0.05 -0.04 7.03 6.80 2a2cA1 ASN 131 HD22 -0.25 0.02 -0.04 -0.04 7.74 7.43 2a2cA1 CYS 132 H -0.20 0.70 0.40 -0.55 8.50 8.84 2a2cA1 CYS 132 HA 0.13 0.41 1.14 -0.75 4.58 5.50 2a2cA1 CYS 132 HB2 -0.15 -0.06 0.09 -0.04 2.97 2.81 2a2cA1 CYS 132 HB3 0.09 -0.04 -0.08 -0.04 2.97 2.90 2a2cA1 LEU 133 H 0.31 0.58 0.31 -0.55 8.37 9.02 2a2cA1 LEU 133 HA 0.26 0.17 0.92 -0.75 4.35 4.95 2a2cA1 LEU 133 HB2 0.39 0.05 -0.08 -0.04 1.64 1.96 2a2cA1 LEU 133 HB3 0.47 -0.04 0.12 -0.04 1.64 2.15 2a2cA1 LEU 133 HG 0.17 -0.04 -0.31 -0.04 1.64 1.42 2a2cA1 LEU 133 HD13 0.08 0.02 -0.39 -0.04 0.93 0.60 2a2cA1 LEU 133 HD23 0.16 0.04 -0.19 -0.04 0.89 0.86 2a2cA1 VAL 134 H 0.18 0.75 0.40 -0.55 8.24 9.02 2a2cA1 VAL 134 HA 0.16 0.25 1.05 -0.75 4.13 4.84 2a2cA1 VAL 134 HB 0.08 -0.02 0.18 -0.04 2.12 2.32 2a2cA1 VAL 134 HG13 0.13 -0.03 -0.15 -0.04 0.97 0.88 2a2cA1 VAL 134 HG23 0.44 0.03 -0.09 -0.04 0.95 1.29 2a2cA1 ASP 135 H 0.08 0.78 0.36 -0.55 8.40 9.07 2a2cA1 ASP 135 HA 0.00 0.04 0.92 -0.75 4.63 4.83 2a2cA1 ASP 135 HB2 0.06 0.02 -0.07 -0.04 2.71 2.68 2a2cA1 ASP 135 HB3 0.06 0.03 0.14 -0.04 2.70 2.89 2a2cA1 GLY 136 H -0.03 0.20 0.16 -0.55 8.43 8.21 2a2cA1 GLY 136 HA2 -0.01 0.32 1.28 -0.51 4.01 5.09 2a2cA1 GLY 136 HA3 -0.03 -0.04 0.37 -0.51 4.01 3.80 2a2cA1 ASN 137 H -0.02 0.53 0.27 -0.55 8.53 8.77 2a2cA1 ASN 137 HA -0.02 0.28 1.00 -0.75 4.76 5.27 2a2cA1 ASN 137 HB2 -0.05 0.04 0.17 -0.04 2.88 2.99 2a2cA1 ASN 137 HB3 -0.03 0.01 -0.05 -0.04 2.79 2.69 2a2cA1 ASN 137 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.96 2a2cA1 ASN 137 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.65 2a2cA1 ILE 138 H -0.02 0.06 -0.15 -0.55 8.25 7.59 2a2cA1 ILE 138 HA -0.01 0.17 0.58 -0.75 4.18 4.17 2a2cA1 ILE 138 HB -0.01 -0.10 -0.08 -0.04 1.89 1.66 2a2cA1 ILE 138 HG12 -0.01 0.08 -0.31 -0.04 1.49 1.20 2a2cA1 ILE 138 HG13 -0.02 -0.06 -0.24 -0.04 1.21 0.85 2a2cA1 ILE 138 HG23 0.02 0.04 -0.26 -0.04 0.93 0.70 2a2cA1 ILE 138 HD13 -0.03 0.01 -0.19 -0.04 0.88 0.63 2a2cA1 PRO 139 HA 0.04 0.13 0.33 -0.51 4.44 4.43 2a2cA1 PRO 139 HB2 0.09 -0.12 -0.03 -0.04 2.28 2.18 2a2cA1 PRO 139 HB3 0.08 0.08 0.02 -0.04 2.02 2.17 2a2cA1 PRO 139 HG2 0.17 -0.02 0.06 -0.04 2.03 2.20 2a2cA1 PRO 139 HG3 0.10 0.24 0.08 -0.04 2.03 2.40 2a2cA1 PRO 139 HD2 0.08 -0.04 0.15 -0.04 3.68 3.83 2a2cA1 PRO 139 HD3 0.01 0.31 0.24 -0.04 3.65 4.17 2a2cA1 PRO 140 HA 0.02 -0.10 0.40 -0.51 4.44 4.25 2a2cA1 PRO 140 HB2 0.08 0.00 -0.08 -0.04 2.28 2.25 2a2cA1 PRO 140 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 2a2cA1 PRO 140 HG2 0.08 0.05 0.00 -0.04 2.03 2.12 2a2cA1 PRO 140 HG3 0.14 0.07 0.03 -0.04 2.03 2.24 2a2cA1 PRO 140 HD2 0.06 0.10 0.15 -0.04 3.68 3.95 2a2cA1 PRO 140 HD3 0.06 0.25 0.17 -0.04 3.65 4.08 2a2cA1 SER 141 H 0.02 0.01 0.17 -0.55 8.46 8.10 2a2cA1 SER 141 HA 0.05 -0.05 0.42 -0.75 4.49 4.16 2a2cA1 SER 141 HB2 0.07 0.26 -0.35 -0.04 3.95 3.89 2a2cA1 SER 141 HB3 0.08 -0.14 -0.04 -0.04 3.93 3.79 2a2cA1 SER 142 H 0.05 -0.08 -0.15 -0.55 8.46 7.73 2a2cA1 SER 142 HA 0.08 0.28 0.95 -0.75 4.49 5.05 2a2cA1 SER 142 HB2 0.08 0.12 -0.09 -0.04 3.95 4.02 2a2cA1 SER 142 HB3 0.09 -0.09 0.12 -0.04 3.93 4.01 2a2cA1 GLY 143 H 0.06 -0.02 0.10 -0.55 8.43 8.02 2a2cA1 GLY 143 HA2 0.05 -0.13 0.43 -0.51 4.01 3.86 2a2cA1 GLY 143 HA3 0.05 0.38 0.56 -0.51 4.01 4.49 2a2cA1 LEU 144 H 0.04 -0.01 -0.24 -0.55 8.37 7.62 2a2cA1 LEU 144 HA 0.02 0.49 0.96 -0.75 4.35 5.08 2a2cA1 LEU 144 HB2 0.05 -0.02 -0.02 -0.04 1.64 1.61 2a2cA1 LEU 144 HB3 0.05 0.01 0.12 -0.04 1.64 1.78 2a2cA1 LEU 144 HG 0.07 -0.02 -0.20 -0.04 1.64 1.45 2a2cA1 LEU 144 HD13 0.19 0.02 -0.06 -0.04 0.93 1.04 2a2cA1 LEU 144 HD23 0.04 0.04 -0.16 -0.04 0.89 0.76 2a2cA1 SER 145 H 0.01 -0.05 -0.21 -0.55 8.46 7.67 2a2cA1 SER 145 HA -0.03 -0.08 0.31 -0.75 4.49 3.93 2a2cA1 SER 145 HB2 -0.02 0.25 0.06 -0.04 3.95 4.20 2a2cA1 SER 145 HB3 -0.02 -0.08 0.10 -0.04 3.93 3.89 2a2cA1 SER 146 H -0.03 0.02 -0.11 -0.55 8.46 7.80 2a2cA1 SER 146 HA -0.05 0.21 0.37 -0.75 4.49 4.26 2a2cA1 SER 146 HB2 -0.06 0.14 -0.06 -0.04 3.95 3.93 2a2cA1 SER 146 HB3 -0.02 0.15 -0.15 -0.04 3.93 3.86 2a2cA1 SER 147 H -0.13 -0.04 -0.16 -0.55 8.46 7.58 2a2cA1 SER 147 HA -0.48 0.16 0.40 -0.75 4.49 3.83 2a2cA1 SER 147 HB2 -0.48 0.13 0.05 -0.04 3.95 3.61 2a2cA1 SER 147 HB3 -0.33 -0.06 0.11 -0.04 3.93 3.61 2a2cA1 SER 148 H -0.06 -0.01 -0.33 -0.55 8.46 7.51 2a2cA1 SER 148 HA 0.00 0.10 0.39 -0.75 4.49 4.23 2a2cA1 SER 148 HB2 -0.03 0.11 -0.06 -0.04 3.95 3.94 2a2cA1 SER 148 HB3 -0.01 0.06 -0.18 -0.04 3.93 3.76 2a2cA1 ALA 149 H -0.06 0.44 -0.19 -0.55 8.40 8.04 2a2cA1 ALA 149 HA -0.09 0.16 0.25 -0.75 4.34 3.91 2a2cA1 ALA 149 HB3 -0.05 0.06 -0.10 -0.04 1.41 1.28 2a2cA1 LEU 150 H -0.05 0.35 -0.44 -0.55 8.37 7.68 2a2cA1 LEU 150 HA 0.06 0.04 0.39 -0.75 4.35 4.09 2a2cA1 LEU 150 HB2 0.00 -0.01 0.03 -0.04 1.64 1.62 2a2cA1 LEU 150 HB3 -0.03 0.10 0.11 -0.04 1.64 1.78 2a2cA1 LEU 150 HG 0.23 -0.01 -0.38 -0.04 1.64 1.44 2a2cA1 LEU 150 HD13 0.32 -0.01 -0.06 -0.04 0.93 1.14 2a2cA1 LEU 150 HD23 0.26 -0.01 -0.05 -0.04 0.89 1.05 2a2cA1 VAL 151 H 0.03 0.50 -0.04 -0.55 8.24 8.18 2a2cA1 VAL 151 HA 0.04 0.14 0.36 -0.75 4.13 3.92 2a2cA1 VAL 151 HB 0.05 -0.04 0.12 -0.04 2.12 2.21 2a2cA1 VAL 151 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 2a2cA1 VAL 151 HG23 0.16 0.07 0.06 -0.04 0.95 1.21 2a2cA1 CYS 152 H -0.01 0.78 -0.18 -0.55 8.50 8.54 2a2cA1 CYS 152 HA 0.17 0.01 0.35 -0.75 4.58 4.36 2a2cA1 CYS 152 HB2 -0.21 0.11 0.07 -0.04 2.97 2.90 2a2cA1 CYS 152 HB3 -0.68 -0.00 -0.07 -0.04 2.97 2.17 2a2cA1 CYS 153 H -0.03 0.60 -0.18 -0.55 8.50 8.34 2a2cA1 CYS 153 HA 0.03 0.04 0.33 -0.75 4.58 4.22 2a2cA1 CYS 153 HB2 0.01 0.13 0.12 -0.04 2.97 3.18 2a2cA1 CYS 153 HB3 0.06 -0.02 0.00 -0.04 2.97 2.97 2a2cA1 ALA 154 H -0.06 0.61 -0.24 -0.55 8.40 8.16 2a2cA1 ALA 154 HA -0.38 -0.01 0.31 -0.75 4.34 3.51 2a2cA1 ALA 154 HB3 -0.74 0.02 0.11 -0.04 1.41 0.76 2a2cA1 GLY 155 H -0.02 0.51 -0.21 -0.55 8.43 8.16 2a2cA1 GLY 155 HA2 -0.02 0.13 0.23 -0.51 4.01 3.84 2a2cA1 GLY 155 HA3 0.06 0.05 0.25 -0.51 4.01 3.86 2a2cA1 LEU 156 H 0.15 0.56 -0.16 -0.55 8.37 8.38 2a2cA1 LEU 156 HA 0.12 0.01 0.33 -0.75 4.35 4.05 2a2cA1 LEU 156 HB2 0.36 0.00 0.04 -0.04 1.64 2.00 2a2cA1 LEU 156 HB3 0.16 0.07 0.04 -0.04 1.64 1.87 2a2cA1 LEU 156 HG 0.14 -0.01 -0.22 -0.04 1.64 1.50 2a2cA1 LEU 156 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 2a2cA1 LEU 156 HD23 0.20 0.00 -0.15 -0.04 0.89 0.90 2a2cA1 VAL 157 H 0.09 0.55 -0.27 -0.55 8.24 8.06 2a2cA1 VAL 157 HA 0.31 0.01 0.33 -0.75 4.13 4.02 2a2cA1 VAL 157 HB 0.06 0.13 0.10 -0.04 2.12 2.37 2a2cA1 VAL 157 HG13 0.21 -0.02 -0.26 -0.04 0.97 0.86 2a2cA1 VAL 157 HG23 0.17 0.05 -0.08 -0.04 0.95 1.06 2a2cA1 THR 158 H 0.04 0.59 -0.20 -0.55 8.28 8.16 2a2cA1 THR 158 HA 0.10 0.00 0.32 -0.75 4.39 4.07 2a2cA1 THR 158 HB 0.04 0.11 0.13 -0.04 4.32 4.56 2a2cA1 THR 158 HG23 0.06 0.00 -0.04 -0.04 1.22 1.20 2a2cA1 LEU 159 H 0.08 0.60 -0.19 -0.55 8.37 8.31 2a2cA1 LEU 159 HA 0.09 -0.02 0.30 -0.75 4.35 3.97 2a2cA1 LEU 159 HB2 0.08 -0.00 0.02 -0.04 1.64 1.69 2a2cA1 LEU 159 HB3 0.05 0.09 0.06 -0.04 1.64 1.81 2a2cA1 LEU 159 HG 0.03 0.17 -0.24 -0.04 1.64 1.55 2a2cA1 LEU 159 HD13 0.22 -0.05 -0.31 -0.04 0.93 0.75 2a2cA1 LEU 159 HD23 0.02 -0.07 -0.08 -0.04 0.89 0.72 2a2cA1 THR 160 H 0.07 0.55 -0.24 -0.55 8.28 8.11 2a2cA1 THR 160 HA -0.09 0.04 0.41 -0.75 4.39 3.99 2a2cA1 THR 160 HB 0.03 0.06 0.10 -0.04 4.32 4.48 2a2cA1 THR 160 HG23 -0.76 -0.03 -0.09 -0.04 1.22 0.30 2a2cA1 VAL 161 H 0.17 0.65 -0.12 -0.55 8.24 8.39 2a2cA1 VAL 161 HA 0.17 -0.02 0.44 -0.75 4.13 3.97 2a2cA1 VAL 161 HB 0.12 0.07 0.08 -0.04 2.12 2.36 2a2cA1 VAL 161 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.92 2a2cA1 VAL 161 HG23 0.31 0.02 -0.06 -0.04 0.95 1.18 2a2cA1 LEU 162 H 0.03 0.59 -0.16 -0.55 8.37 8.27 2a2cA1 LEU 162 HA -0.03 -0.00 0.39 -0.75 4.35 3.96 2a2cA1 LEU 162 HB2 -0.05 0.07 0.12 -0.04 1.64 1.74 2a2cA1 LEU 162 HB3 -0.15 -0.08 0.00 -0.04 1.64 1.37 2a2cA1 LEU 162 HG 0.02 0.11 0.03 -0.04 1.64 1.76 2a2cA1 LEU 162 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.76 2a2cA1 LEU 162 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 2a2cA1 GLY 163 H -0.05 0.35 -0.41 -0.55 8.43 7.77 2a2cA1 GLY 163 HA2 -0.07 0.01 0.30 -0.51 4.01 3.73 2a2cA1 GLY 163 HA3 -0.06 0.01 0.46 -0.51 4.01 3.90 2a2cA1 ARG 164 H -0.12 0.26 -0.14 -0.55 8.46 7.91 2a2cA1 ARG 164 HA -0.15 0.17 0.89 -0.75 4.34 4.50 2a2cA1 ARG 164 HB2 -0.54 -0.02 -0.05 -0.04 1.90 1.26 2a2cA1 ARG 164 HB3 -0.56 -0.06 0.08 -0.04 1.80 1.22 2a2cA1 ARG 164 HG2 -0.31 0.04 -0.17 -0.04 1.67 1.19 2a2cA1 ARG 164 HG3 -0.33 0.10 -0.33 -0.04 1.67 1.07 2a2cA1 ARG 164 HD2 -1.57 -0.01 -0.05 -0.04 3.22 1.55 2a2cA1 ARG 164 HD3 -0.95 -0.03 -0.01 -0.04 3.22 2.19 2a2cA1 ASN 165 H -0.00 0.14 0.13 -0.55 8.53 8.26 2a2cA1 ASN 165 HA 0.02 0.24 1.03 -0.75 4.76 5.30 2a2cA1 ASN 165 HB2 0.00 0.04 -0.06 -0.04 2.88 2.82 2a2cA1 ASN 165 HB3 0.04 -0.03 0.04 -0.04 2.79 2.79 2a2cA1 ASN 165 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 2a2cA1 ASN 165 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.74 2a2cA1 LEU 166 H 0.02 0.32 0.15 -0.55 8.37 8.31 2a2cA1 LEU 166 HA 0.02 0.10 0.61 -0.75 4.35 4.33 2a2cA1 LEU 166 HB2 -0.05 0.00 -0.07 -0.04 1.64 1.49 2a2cA1 LEU 166 HB3 -0.14 -0.05 -0.04 -0.04 1.64 1.37 2a2cA1 LEU 166 HG 0.28 0.07 -0.45 -0.04 1.64 1.50 2a2cA1 LEU 166 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.55 2a2cA1 LEU 166 HD23 -0.18 -0.00 0.05 -0.04 0.89 0.71 2a2cA1 SER 167 H -0.05 0.05 0.11 -0.55 8.46 8.03 2a2cA1 SER 167 HA -0.04 0.25 0.37 -0.75 4.49 4.32 2a2cA1 SER 167 HB2 -0.03 0.12 -0.07 -0.04 3.95 3.92 2a2cA1 SER 167 HB3 -0.03 0.07 0.12 -0.04 3.93 4.05 2a2cA1 LYS 168 H -0.04 1.01 0.32 -0.55 8.42 9.16 2a2cA1 LYS 168 HA -0.18 0.06 0.36 -0.75 4.32 3.81 2a2cA1 LYS 168 HB2 0.01 0.02 0.02 -0.04 1.87 1.87 2a2cA1 LYS 168 HB3 0.07 -0.04 -0.18 -0.04 1.79 1.61 2a2cA1 LYS 168 HG2 0.12 0.04 -0.03 -0.04 1.46 1.55 2a2cA1 LYS 168 HG3 0.02 -0.08 -0.19 -0.04 1.46 1.17 2a2cA1 LYS 168 HD2 0.02 -0.05 -0.16 -0.04 1.69 1.47 2a2cA1 LYS 168 HD3 0.06 0.11 -0.05 -0.04 1.68 1.75 2a2cA1 LYS 168 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 2a2cA1 LYS 168 HE3 0.03 0.18 -0.32 -0.04 2.99 2.84 2a2cA1 VAL 169 H -0.05 0.23 -0.21 -0.55 8.24 7.66 2a2cA1 VAL 169 HA -0.03 0.06 0.40 -0.75 4.13 3.80 2a2cA1 VAL 169 HB -0.04 0.06 0.09 -0.04 2.12 2.20 2a2cA1 VAL 169 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2a2cA1 VAL 169 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 2a2cA1 GLU 170 H -0.11 0.13 -0.21 -0.55 8.60 7.87 2a2cA1 GLU 170 HA -0.12 0.05 0.39 -0.75 4.29 3.86 2a2cA1 GLU 170 HB2 -0.19 0.07 0.03 -0.04 2.09 1.95 2a2cA1 GLU 170 HB3 -0.24 0.05 0.03 -0.04 1.99 1.79 2a2cA1 GLU 170 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 2a2cA1 GLU 170 HG3 -0.07 -0.05 0.10 -0.04 2.34 2.27 2a2cA1 LEU 171 H -0.30 0.57 -0.31 -0.55 8.37 7.78 2a2cA1 LEU 171 HA -0.36 0.03 0.35 -0.75 4.35 3.61 2a2cA1 LEU 171 HB2 -0.97 0.13 0.09 -0.04 1.64 0.86 2a2cA1 LEU 171 HB3 -2.05 -0.05 -0.09 -0.04 1.64 -0.59 2a2cA1 LEU 171 HG -0.31 -0.03 -0.11 -0.04 1.64 1.14 2a2cA1 LEU 171 HD13 -0.28 0.02 -0.14 -0.04 0.93 0.49 2a2cA1 LEU 171 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.52 2a2cA1 ALA 172 H -0.28 0.55 -0.26 -0.55 8.40 7.87 2a2cA1 ALA 172 HA 0.22 -0.02 0.26 -0.75 4.34 4.05 2a2cA1 ALA 172 HB3 0.12 0.02 -0.03 -0.04 1.41 1.48 2a2cA1 GLU 173 H -0.06 0.65 -0.12 -0.55 8.60 8.52 2a2cA1 GLU 173 HA 0.02 -0.05 0.42 -0.75 4.29 3.93 2a2cA1 GLU 173 HB2 -0.07 0.11 0.18 -0.04 2.09 2.26 2a2cA1 GLU 173 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.91 2a2cA1 GLU 173 HG2 0.03 -0.10 0.03 -0.04 2.34 2.26 2a2cA1 GLU 173 HG3 0.00 0.09 0.05 -0.04 2.34 2.44 2a2cA1 ILE 174 H -0.13 0.81 -0.10 -0.55 8.25 8.28 2a2cA1 ILE 174 HA -0.06 0.04 0.41 -0.75 4.18 3.82 2a2cA1 ILE 174 HB -0.18 0.07 0.11 -0.04 1.89 1.85 2a2cA1 ILE 174 HG12 -0.21 0.01 0.00 -0.04 1.49 1.26 2a2cA1 ILE 174 HG13 -0.22 -0.06 0.03 -0.04 1.21 0.92 2a2cA1 ILE 174 HG23 -0.07 0.00 -0.24 -0.04 0.93 0.58 2a2cA1 ILE 174 HD13 -0.77 -0.01 -0.12 -0.04 0.88 -0.06 2a2cA1 CYS 175 H -0.01 0.74 -0.14 -0.55 8.50 8.54 2a2cA1 CYS 175 HA 0.05 0.02 0.44 -0.75 4.58 4.33 2a2cA1 CYS 175 HB2 0.22 0.08 0.06 -0.04 2.97 3.29 2a2cA1 CYS 175 HB3 0.14 -0.15 -0.08 -0.04 2.97 2.83 2a2cA1 ALA 176 H 0.04 0.63 -0.23 -0.55 8.40 8.29 2a2cA1 ALA 176 HA 0.03 -0.10 0.41 -0.75 4.34 3.93 2a2cA1 ALA 176 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 2a2cA1 LYS 177 H -0.02 0.45 -0.28 -0.55 8.42 8.01 2a2cA1 LYS 177 HA -0.08 0.08 0.54 -0.75 4.32 4.10 2a2cA1 LYS 177 HB2 -0.05 0.13 0.12 -0.04 1.87 2.02 2a2cA1 LYS 177 HB3 -0.10 -0.02 -0.01 -0.04 1.79 1.62 2a2cA1 LYS 177 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 2a2cA1 LYS 177 HG3 -0.03 0.06 0.02 -0.04 1.46 1.47 2a2cA1 LYS 177 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 2a2cA1 LYS 177 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2a2cA1 LYS 177 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2a2cA1 LYS 177 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.85 2a2cA1 SER 178 H -0.03 0.55 -0.04 -0.55 8.46 8.39 2a2cA1 SER 178 HA -0.26 0.11 0.42 -0.75 4.49 4.00 2a2cA1 SER 178 HB2 0.24 0.12 0.07 -0.04 3.95 4.33 2a2cA1 SER 178 HB3 0.11 0.01 0.09 -0.04 3.93 4.11 2a2cA1 GLU 179 H -0.00 0.58 -0.26 -0.55 8.60 8.37 2a2cA1 GLU 179 HA 0.07 0.00 0.39 -0.75 4.29 3.99 2a2cA1 GLU 179 HB2 0.06 0.00 0.05 -0.04 2.09 2.16 2a2cA1 GLU 179 HB3 0.02 0.14 0.02 -0.04 1.99 2.12 2a2cA1 GLU 179 HG2 0.04 -0.02 -0.17 -0.04 2.34 2.15 2a2cA1 GLU 179 HG3 0.14 -0.02 0.06 -0.04 2.34 2.48 2a2cA1 ARG 180 H -0.12 0.38 -0.59 -0.55 8.46 7.57 2a2cA1 ARG 180 HA -0.06 0.06 0.45 -0.75 4.34 4.03 2a2cA1 ARG 180 HB2 -0.23 0.23 0.09 -0.04 1.90 1.95 2a2cA1 ARG 180 HB3 -0.10 -0.04 0.10 -0.04 1.80 1.72 2a2cA1 ARG 180 HG2 -0.04 -0.10 0.08 -0.04 1.67 1.57 2a2cA1 ARG 180 HG3 -0.07 0.19 0.10 -0.04 1.67 1.84 2a2cA1 ARG 180 HD2 -0.07 0.01 0.03 -0.04 3.22 3.14 2a2cA1 ARG 180 HD3 -0.03 -0.08 0.04 -0.04 3.22 3.11 2a2cA1 TYR 181 H -0.18 0.58 -0.44 -0.55 8.29 7.69 2a2cA1 TYR 181 HA -0.02 0.08 0.38 -0.75 4.56 4.25 2a2cA1 TYR 181 HB2 -0.04 0.03 0.03 -0.04 3.06 3.05 2a2cA1 TYR 181 HB3 -0.04 -0.01 -0.00 -0.04 2.98 2.89 2a2cA1 TYR 181 HD2 -0.01 0.04 0.09 -0.04 7.15 7.23 2a2cA1 TYR 181 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.73 2a2cA1 ILE 182 H 0.02 0.53 -0.34 -0.55 8.25 7.91 2a2cA1 ILE 182 HA -0.10 0.04 0.47 -0.75 4.18 3.84 2a2cA1 ILE 182 HB -0.14 0.05 0.09 -0.04 1.89 1.85 2a2cA1 ILE 182 HG12 -0.65 -0.14 -0.02 -0.04 1.49 0.63 2a2cA1 ILE 182 HG13 -0.28 0.01 0.08 -0.04 1.21 0.98 2a2cA1 ILE 182 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 2a2cA1 ILE 182 HD13 -0.65 0.01 -0.16 -0.04 0.88 0.05 2a2cA1 GLY 183 H -0.01 0.50 -0.42 -0.55 8.43 7.95 2a2cA1 GLY 183 HA2 -0.00 0.11 0.22 -0.51 4.01 3.83 2a2cA1 GLY 183 HA3 -0.01 0.15 0.75 -0.51 4.01 4.39 2a2cA1 THR 184 H -0.02 0.04 -0.11 -0.55 8.28 7.65 2a2cA1 THR 184 HA 0.03 0.11 0.60 -0.75 4.39 4.38 2a2cA1 THR 184 HB -0.21 -0.12 -0.07 -0.04 4.32 3.88 2a2cA1 THR 184 HG23 -0.09 0.00 -0.19 -0.04 1.22 0.90 2a2cA1 GLU 185 H 0.17 0.08 0.03 -0.55 8.60 8.34 2a2cA1 GLU 185 HA 0.02 0.28 0.76 -0.75 4.29 4.60 2a2cA1 GLU 185 HB2 0.03 -0.12 0.15 -0.04 2.09 2.11 2a2cA1 GLU 185 HB3 -0.01 0.06 0.21 -0.04 1.99 2.22 2a2cA1 GLU 185 HG2 0.03 0.02 -0.11 -0.04 2.34 2.24 2a2cA1 GLU 185 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2a2cA1 GLY 186 H 0.06 0.11 -0.46 -0.55 8.43 7.60 2a2cA1 GLY 186 HA2 0.42 0.06 0.44 -0.51 4.01 4.42 2a2cA1 GLY 186 HA3 0.19 -0.11 0.27 -0.51 4.01 3.85 2a2cA1 GLY 187 H 0.31 -0.09 0.08 -0.55 8.43 8.17 2a2cA1 GLY 187 HA2 -0.00 0.38 0.52 -0.51 4.01 4.40 2a2cA1 GLY 187 HA3 -0.03 -0.19 0.18 -0.51 4.01 3.46 2a2cA1 GLY 188 H -0.44 0.21 -0.01 -0.55 8.43 7.64 2a2cA1 GLY 188 HA2 0.03 0.24 0.79 -0.51 4.01 4.57 2a2cA1 GLY 188 HA3 0.05 0.16 0.25 -0.51 4.01 3.96 2a2cA1 MET 189 H 0.02 0.02 -0.18 -0.55 8.47 7.78 2a2cA1 MET 189 HA 0.36 0.20 0.38 -0.75 4.52 4.71 2a2cA1 MET 189 HB2 0.23 0.08 0.05 -0.04 2.15 2.47 2a2cA1 MET 189 HB3 0.08 -0.12 0.04 -0.04 2.03 2.00 2a2cA1 MET 189 HG2 0.05 -0.01 -0.53 -0.04 2.63 2.11 2a2cA1 MET 189 HG3 0.08 0.08 -0.14 -0.04 2.56 2.54 2a2cA1 MET 189 HE3 0.01 -0.04 -0.05 -0.04 2.10 1.97 2a2cA1 ASP 190 H 0.06 0.08 -0.24 -0.55 8.40 7.75 2a2cA1 ASP 190 HA 0.02 0.14 0.27 -0.75 4.63 4.31 2a2cA1 ASP 190 HB2 0.02 0.03 -0.04 -0.04 2.71 2.68 2a2cA1 ASP 190 HB3 -0.00 0.04 -0.07 -0.04 2.70 2.63 2a2cA1 GLN 191 H 0.07 0.07 -0.31 -0.55 8.47 7.75 2a2cA1 GLN 191 HA 0.03 0.13 0.42 -0.75 4.36 4.18 2a2cA1 GLN 191 HB2 0.12 0.09 0.00 -0.04 2.15 2.32 2a2cA1 GLN 191 HB3 0.20 0.08 -0.02 -0.04 2.02 2.24 2a2cA1 GLN 191 HG2 0.08 0.08 -0.43 -0.04 2.40 2.10 2a2cA1 GLN 191 HG3 0.05 -0.07 -0.13 -0.04 2.39 2.20 2a2cA1 GLN 191 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 2a2cA1 GLN 191 HE22 0.04 0.04 -0.10 -0.04 7.69 7.62 2a2cA1 SER 192 H 0.13 0.35 -0.32 -0.55 8.46 8.08 2a2cA1 SER 192 HA 0.15 0.05 0.31 -0.75 4.49 4.24 2a2cA1 SER 192 HB2 0.13 0.03 0.11 -0.04 3.95 4.18 2a2cA1 SER 192 HB3 0.05 0.00 -0.10 -0.04 3.93 3.84 2a2cA1 ILE 193 H 0.05 0.57 -0.14 -0.55 8.25 8.18 2a2cA1 ILE 193 HA 0.01 0.06 0.29 -0.75 4.18 3.78 2a2cA1 ILE 193 HB -0.00 -0.02 -0.08 -0.04 1.89 1.75 2a2cA1 ILE 193 HG12 -0.03 -0.11 -0.45 -0.04 1.49 0.86 2a2cA1 ILE 193 HG13 -0.03 0.05 -0.30 -0.04 1.21 0.89 2a2cA1 ILE 193 HG23 -0.01 0.04 -0.18 -0.04 0.93 0.74 2a2cA1 ILE 193 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.71 2a2cA1 SER 194 H -0.02 0.30 -0.46 -0.55 8.46 7.72 2a2cA1 SER 194 HA -0.11 0.10 0.32 -0.75 4.49 4.05 2a2cA1 SER 194 HB2 -0.13 0.05 0.06 -0.04 3.95 3.90 2a2cA1 SER 194 HB3 -0.33 -0.00 0.05 -0.04 3.93 3.61 2a2cA1 PHE 195 H 0.05 0.41 -0.23 -0.55 8.34 8.02 2a2cA1 PHE 195 HA 0.00 0.03 0.82 -0.75 4.62 4.72 2a2cA1 PHE 195 HB2 -0.00 0.03 0.09 -0.04 3.15 3.23 2a2cA1 PHE 195 HB3 -0.00 -0.06 0.01 -0.04 3.06 2.97 2a2cA1 PHE 195 HD2 0.00 0.08 -0.01 -0.04 7.28 7.31 2a2cA1 PHE 195 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.22 2a2cA1 PHE 195 HZ -0.00 0.09 -0.00 -0.04 7.32 7.36 2a2cA1 LEU 196 H 0.09 0.54 -0.04 -0.55 8.37 8.41 2a2cA1 LEU 196 HA 0.06 0.16 0.70 -0.75 4.35 4.53 2a2cA1 LEU 196 HB2 0.03 0.06 -0.07 -0.04 1.64 1.62 2a2cA1 LEU 196 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2a2cA1 LEU 196 HG 0.11 -0.01 -0.13 -0.04 1.64 1.56 2a2cA1 LEU 196 HD13 0.01 -0.05 -0.15 -0.04 0.93 0.71 2a2cA1 LEU 196 HD23 0.03 0.00 -0.17 -0.04 0.89 0.71 2a2cA1 ALA 197 H 0.01 0.45 -0.15 -0.55 8.40 8.15 2a2cA1 ALA 197 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 2a2cA1 ALA 197 HB3 -0.02 0.05 -0.14 -0.04 1.41 1.27 2a2cA1 GLU 198 H -0.01 0.26 0.16 -0.55 8.60 8.47 2a2cA1 GLU 198 HA 0.00 0.05 0.92 -0.75 4.29 4.51 2a2cA1 GLU 198 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 2a2cA1 GLU 198 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 2a2cA1 GLU 198 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 2a2cA1 GLU 198 HG3 0.00 0.19 -0.31 -0.04 2.34 2.19 2a2cA1 GLU 199 H -0.00 0.04 0.03 -0.55 8.60 8.12 2a2cA1 GLU 199 HA -0.00 0.17 0.03 -0.75 4.29 3.73 2a2cA1 GLU 199 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 2a2cA1 GLU 199 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 2a2cA1 GLU 199 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 2a2cA1 GLU 199 HG3 0.00 0.24 0.23 -0.04 2.34 2.77 2a2cA1 GLY 200 H 0.00 0.65 0.23 -0.55 8.43 8.76 2a2cA1 GLY 200 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 2a2cA1 GLY 200 HA3 0.01 0.05 0.52 -0.51 4.01 4.09 2a2cA1 THR 201 H -0.00 0.48 -0.22 -0.55 8.28 7.99 2a2cA1 THR 201 HA 0.01 0.10 0.95 -0.75 4.39 4.70 2a2cA1 THR 201 HB 0.00 -0.01 -0.24 -0.04 4.32 4.04 2a2cA1 THR 201 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.05 2a2cA1 ALA 202 H -0.01 0.45 0.33 -0.55 8.40 8.62 2a2cA1 ALA 202 HA -0.06 0.09 0.80 -0.75 4.34 4.41 2a2cA1 ALA 202 HB3 -0.08 0.00 0.00 -0.04 1.41 1.29 2a2cA1 LYS 203 H -0.06 0.60 0.27 -0.55 8.42 8.68 2a2cA1 LYS 203 HA -0.03 0.36 1.05 -0.75 4.32 4.95 2a2cA1 LYS 203 HB2 -0.04 -0.07 -0.12 -0.04 1.87 1.59 2a2cA1 LYS 203 HB3 -0.05 -0.04 -0.19 -0.04 1.79 1.47 2a2cA1 LYS 203 HG2 -0.03 -0.00 -0.53 -0.04 1.46 0.86 2a2cA1 LYS 203 HG3 -0.02 -0.01 -0.28 -0.04 1.46 1.10 2a2cA1 LYS 203 HD2 -0.02 -0.11 -0.40 -0.04 1.69 1.11 2a2cA1 LYS 203 HD3 -0.02 0.04 -0.47 -0.04 1.68 1.19 2a2cA1 LYS 203 HE2 -0.01 -0.02 -0.15 -0.04 2.99 2.76 2a2cA1 LYS 203 HE3 -0.01 0.25 -0.15 -0.04 2.99 3.05 2a2cA1 LEU 204 H -0.04 0.67 0.26 -0.55 8.37 8.71 2a2cA1 LEU 204 HA -0.06 0.19 0.77 -0.75 4.35 4.50 2a2cA1 LEU 204 HB2 -0.02 0.01 0.02 -0.04 1.64 1.61 2a2cA1 LEU 204 HB3 -0.04 -0.05 0.14 -0.04 1.64 1.66 2a2cA1 LEU 204 HG -0.07 0.03 -0.33 -0.04 1.64 1.23 2a2cA1 LEU 204 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 2a2cA1 LEU 204 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 2a2cA1 ILE 205 H -0.11 0.75 0.35 -0.55 8.25 8.69 2a2cA1 ILE 205 HA -0.20 0.32 1.14 -0.75 4.18 4.69 2a2cA1 ILE 205 HB -0.16 0.00 0.12 -0.04 1.89 1.82 2a2cA1 ILE 205 HG12 -0.08 0.00 -0.46 -0.04 1.49 0.91 2a2cA1 ILE 205 HG13 -0.04 0.00 -0.12 -0.04 1.21 1.01 2a2cA1 ILE 205 HG23 -0.50 0.04 -0.18 -0.04 0.93 0.24 2a2cA1 ILE 205 HD13 -0.05 -0.00 -0.23 -0.04 0.88 0.56 2a2cA1 GLU 206 H -0.29 0.79 0.33 -0.55 8.60 8.89 2a2cA1 GLU 206 HA -0.31 0.06 0.88 -0.75 4.29 4.16 2a2cA1 GLU 206 HB2 -0.12 0.06 -0.04 -0.04 2.09 1.94 2a2cA1 GLU 206 HB3 -0.08 0.05 0.02 -0.04 1.99 1.94 2a2cA1 GLU 206 HG2 -0.06 -0.04 -0.11 -0.04 2.34 2.08 2a2cA1 GLU 206 HG3 -0.11 -0.03 -0.28 -0.04 2.34 1.88 2a2cA1 PHE 207 H -0.02 0.20 0.03 -0.55 8.34 8.00 2a2cA1 PHE 207 HA -0.00 0.10 0.75 -0.75 4.62 4.71 2a2cA1 PHE 207 HB2 -0.02 0.12 -0.12 -0.04 3.15 3.09 2a2cA1 PHE 207 HB3 -0.01 -0.04 -0.09 -0.04 3.06 2.88 2a2cA1 PHE 207 HD2 -0.00 0.08 -0.30 -0.04 7.28 7.02 2a2cA1 PHE 207 HE2 0.00 0.10 -0.21 -0.04 7.38 7.24 2a2cA1 PHE 207 HZ 0.00 -0.14 -0.18 -0.04 7.32 6.96 2a2cA1 SER 208 H 0.15 0.02 -0.14 -0.55 8.46 7.94 2a2cA1 SER 208 HA 0.05 -0.06 0.34 -0.75 4.49 4.06 2a2cA1 SER 208 HB2 0.04 -0.00 0.03 -0.04 3.95 3.99 2a2cA1 SER 208 HB3 0.08 -0.07 -0.33 -0.04 3.93 3.57 2a2cA1 PRO 209 HA 0.03 -0.05 0.32 -0.51 4.44 4.23 2a2cA1 PRO 209 HB2 -0.00 0.14 -0.19 -0.04 2.28 2.19 2a2cA1 PRO 209 HB3 0.00 0.01 0.02 -0.04 2.02 2.02 2a2cA1 PRO 209 HG2 -0.01 0.03 -0.13 -0.04 2.03 1.88 2a2cA1 PRO 209 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 2a2cA1 PRO 209 HD2 0.00 0.11 0.14 -0.04 3.68 3.88 2a2cA1 PRO 209 HD3 0.00 0.09 0.21 -0.04 3.65 3.92 2a2cA1 LEU 210 H 0.02 0.09 0.09 -0.55 8.37 8.02 2a2cA1 LEU 210 HA -0.06 0.30 0.58 -0.75 4.35 4.42 2a2cA1 LEU 210 HB2 0.06 -0.09 0.11 -0.04 1.64 1.69 2a2cA1 LEU 210 HB3 0.01 -0.00 0.13 -0.04 1.64 1.74 2a2cA1 LEU 210 HG -0.02 0.03 -0.27 -0.04 1.64 1.34 2a2cA1 LEU 210 HD13 -0.03 0.05 -0.03 -0.04 0.93 0.88 2a2cA1 LEU 210 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 2a2cA1 ARG 211 H -0.15 0.59 0.35 -0.55 8.46 8.70 2a2cA1 ARG 211 HA -0.05 0.15 0.74 -0.75 4.34 4.43 2a2cA1 ARG 211 HB2 -0.07 -0.06 -0.04 -0.04 1.90 1.69 2a2cA1 ARG 211 HB3 -0.05 0.02 -0.08 -0.04 1.80 1.66 2a2cA1 ARG 211 HG2 -0.03 -0.01 -0.07 -0.04 1.67 1.52 2a2cA1 ARG 211 HG3 -0.03 0.11 -0.63 -0.04 1.67 1.07 2a2cA1 ARG 211 HD2 -0.03 -0.05 -0.13 -0.04 3.22 2.96 2a2cA1 ARG 211 HD3 -0.02 -0.03 -0.14 -0.04 3.22 2.98 2a2cA1 ALA 212 H -0.04 0.26 0.14 -0.55 8.40 8.21 2a2cA1 ALA 212 HA -0.08 0.28 0.94 -0.75 4.34 4.72 2a2cA1 ALA 212 HB3 -0.03 0.00 -0.06 -0.04 1.41 1.28 2a2cA1 THR 213 H -0.05 0.53 0.25 -0.55 8.28 8.46 2a2cA1 THR 213 HA -0.02 0.12 0.90 -0.75 4.39 4.64 2a2cA1 THR 213 HB -0.03 -0.01 0.12 -0.04 4.32 4.35 2a2cA1 THR 213 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.08 2a2cA1 ASP 214 H -0.01 0.11 0.12 -0.55 8.40 8.07 2a2cA1 ASP 214 HA -0.01 0.24 0.45 -0.75 4.63 4.55 2a2cA1 ASP 214 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.71 2a2cA1 ASP 214 HB3 0.00 0.01 -0.11 -0.04 2.70 2.56 2a2cA1 VAL 215 H 0.00 0.62 0.23 -0.55 8.24 8.53 2a2cA1 VAL 215 HA 0.03 0.16 0.84 -0.75 4.13 4.40 2a2cA1 VAL 215 HB 0.02 -0.10 -0.15 -0.04 2.12 1.85 2a2cA1 VAL 215 HG13 0.12 0.00 -0.22 -0.04 0.97 0.83 2a2cA1 VAL 215 HG23 0.02 0.03 -0.25 -0.04 0.95 0.71 2a2cA1 LYS 216 H 0.03 0.21 0.05 -0.55 8.42 8.16 2a2cA1 LYS 216 HA 0.03 0.09 0.84 -0.75 4.32 4.52 2a2cA1 LYS 216 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 2a2cA1 LYS 216 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 2a2cA1 LYS 216 HG2 0.03 0.13 -0.32 -0.04 1.46 1.26 2a2cA1 LYS 216 HG3 0.02 0.01 0.06 -0.04 1.46 1.52 2a2cA1 LYS 216 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2a2cA1 LYS 216 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2a2cA1 LYS 216 HE2 0.02 0.04 0.03 -0.04 2.99 3.03 2a2cA1 LYS 216 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2a2cA1 LEU 217 H 0.06 0.15 0.23 -0.55 8.37 8.27 2a2cA1 LEU 217 HA 0.16 0.10 0.56 -0.75 4.35 4.41 2a2cA1 LEU 217 HB2 0.14 0.03 0.07 -0.04 1.64 1.84 2a2cA1 LEU 217 HB3 0.33 0.02 0.04 -0.04 1.64 1.99 2a2cA1 LEU 217 HG 0.06 0.02 0.01 -0.04 1.64 1.69 2a2cA1 LEU 217 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 2a2cA1 LEU 217 HD23 0.18 0.00 -0.12 -0.04 0.89 0.91 2a2cA1 PRO 218 HA 0.01 0.05 0.40 -0.51 4.44 4.39 2a2cA1 PRO 218 HB2 -0.02 -0.09 -0.05 -0.04 2.28 2.07 2a2cA1 PRO 218 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 2a2cA1 PRO 218 HG2 0.03 0.01 -0.01 -0.04 2.03 2.02 2a2cA1 PRO 218 HG3 -0.02 0.03 -0.00 -0.04 2.03 1.99 2a2cA1 PRO 218 HD2 0.31 0.08 0.15 -0.04 3.68 4.17 2a2cA1 PRO 218 HD3 0.10 0.20 0.18 -0.04 3.65 4.09 2a2cA1 SER 219 H 0.00 0.12 0.23 -0.55 8.46 8.27 2a2cA1 SER 219 HA 0.02 0.19 0.54 -0.75 4.49 4.48 2a2cA1 SER 219 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 2a2cA1 SER 219 HB3 0.01 0.06 0.15 -0.04 3.93 4.11 2a2cA1 GLY 220 H -0.02 0.01 -0.08 -0.55 8.43 7.80 2a2cA1 GLY 220 HA2 -0.02 0.23 0.74 -0.51 4.01 4.44 2a2cA1 GLY 220 HA3 -0.03 -0.05 0.38 -0.51 4.01 3.80 2a2cA1 ALA 221 H -0.04 0.37 -0.36 -0.55 8.40 7.82 2a2cA1 ALA 221 HA -0.11 0.14 1.02 -0.75 4.34 4.63 2a2cA1 ALA 221 HB3 -0.19 -0.03 -0.23 -0.04 1.41 0.93 2a2cA1 VAL 222 H -0.20 0.90 0.31 -0.55 8.24 8.70 2a2cA1 VAL 222 HA -0.03 0.20 0.99 -0.75 4.13 4.53 2a2cA1 VAL 222 HB -0.11 -0.02 0.02 -0.04 2.12 1.97 2a2cA1 VAL 222 HG13 0.00 0.04 -0.05 -0.04 0.97 0.92 2a2cA1 VAL 222 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.71 2a2cA1 PHE 223 H 0.19 0.23 0.20 -0.55 8.34 8.42 2a2cA1 PHE 223 HA -0.07 0.38 0.91 -0.75 4.62 5.09 2a2cA1 PHE 223 HB2 -0.02 0.03 0.05 -0.04 3.15 3.17 2a2cA1 PHE 223 HB3 -0.04 -0.02 -0.07 -0.04 3.06 2.89 2a2cA1 PHE 223 HD2 -0.01 0.03 -0.12 -0.04 7.28 7.14 2a2cA1 PHE 223 HE2 0.05 0.03 -0.13 -0.04 7.38 7.29 2a2cA1 PHE 223 HZ 0.23 -0.00 -0.11 -0.04 7.32 7.39 2a2cA1 VAL 224 H -0.01 0.50 0.38 -0.55 8.24 8.56 2a2cA1 VAL 224 HA -0.04 0.20 1.09 -0.75 4.13 4.63 2a2cA1 VAL 224 HB -0.07 -0.05 -0.02 -0.04 2.12 1.94 2a2cA1 VAL 224 HG13 0.17 -0.01 -0.40 -0.04 0.97 0.69 2a2cA1 VAL 224 HG23 -0.09 0.00 -0.27 -0.04 0.95 0.56 2a2cA1 ILE 225 H -0.38 0.75 0.29 -0.55 8.25 8.35 2a2cA1 ILE 225 HA -0.13 0.32 1.01 -0.75 4.18 4.63 2a2cA1 ILE 225 HB -1.35 0.04 0.09 -0.04 1.89 0.63 2a2cA1 ILE 225 HG12 -0.20 -0.04 -0.17 -0.04 1.49 1.04 2a2cA1 ILE 225 HG13 -0.14 0.00 -0.09 -0.04 1.21 0.93 2a2cA1 ILE 225 HG23 -0.16 -0.00 -0.13 -0.04 0.93 0.61 2a2cA1 ILE 225 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 2a2cA1 ALA 226 H -0.06 0.47 0.22 -0.55 8.40 8.49 2a2cA1 ALA 226 HA 0.01 0.39 1.01 -0.75 4.34 5.00 2a2cA1 ALA 226 HB3 0.08 -0.01 -0.09 -0.04 1.41 1.35 2a2cA1 ASN 227 H 0.13 0.88 0.29 -0.55 8.53 9.28 2a2cA1 ASN 227 HA 0.08 -0.00 0.66 -0.75 4.76 4.73 2a2cA1 ASN 227 HB2 0.15 0.08 0.11 -0.04 2.88 3.18 2a2cA1 ASN 227 HB3 0.21 0.02 0.09 -0.04 2.79 3.07 2a2cA1 ASN 227 HD21 0.11 0.00 -0.10 -0.04 7.03 7.00 2a2cA1 ASN 227 HD22 0.13 0.10 -0.04 -0.04 7.74 7.89 2a2cA1 SER 228 H 0.07 0.65 0.19 -0.55 8.46 8.82 2a2cA1 SER 228 HA -0.04 0.15 0.35 -0.75 4.49 4.20 2a2cA1 SER 228 HB2 0.11 -0.08 -0.11 -0.04 3.95 3.83 2a2cA1 SER 228 HB3 0.02 0.07 -0.02 -0.04 3.93 3.97 2a2cA1 CYS 229 H 0.15 0.01 -0.30 -0.55 8.50 7.81 2a2cA1 CYS 229 HA 0.14 -0.01 0.13 -0.75 4.58 4.09 2a2cA1 CYS 229 HB2 0.17 0.26 0.04 -0.04 2.97 3.40 2a2cA1 CYS 229 HB3 0.13 -0.04 0.12 -0.04 2.97 3.14 2a2cA1 VAL 230 H 0.11 -0.02 -0.37 -0.55 8.24 7.42 2a2cA1 VAL 230 HA 0.08 0.17 0.67 -0.75 4.13 4.30 2a2cA1 VAL 230 HB 0.10 -0.22 0.15 -0.04 2.12 2.11 2a2cA1 VAL 230 HG13 0.10 0.04 -0.07 -0.04 0.97 1.00 2a2cA1 VAL 230 HG23 0.09 0.02 -0.05 -0.04 0.95 0.97 2a2cA1 GLU 231 H 0.08 0.18 0.13 -0.55 8.60 8.45 2a2cA1 GLU 231 HA 0.09 0.23 0.75 -0.75 4.29 4.61 2a2cA1 GLU 231 HB2 0.07 -0.00 0.10 -0.04 2.09 2.21 2a2cA1 GLU 231 HB3 0.08 -0.09 -0.06 -0.04 1.99 1.88 2a2cA1 GLU 231 HG2 0.08 0.14 -0.08 -0.04 2.34 2.44 2a2cA1 GLU 231 HG3 0.07 0.03 -0.13 -0.04 2.34 2.27 2a2cA1 MET 232 H 0.10 0.61 0.23 -0.55 8.47 8.86 2a2cA1 MET 232 HA 0.11 0.16 0.73 -0.75 4.52 4.76 2a2cA1 MET 232 HB2 0.17 0.00 -0.27 -0.04 2.15 2.00 2a2cA1 MET 232 HB3 0.19 0.00 -0.09 -0.04 2.03 2.08 2a2cA1 MET 232 HG2 0.27 0.00 -0.11 -0.04 2.63 2.75 2a2cA1 MET 232 HG3 0.19 0.00 -0.33 -0.04 2.56 2.37 2a2cA1 MET 232 HE3 0.12 0.07 0.09 -0.04 2.10 2.33 2a2cA1 ASN 233 H 0.09 0.28 0.02 -0.55 8.53 8.37 2a2cA1 ASN 233 HA 0.08 0.02 0.82 -0.75 4.76 4.92 2a2cA1 ASN 233 HB2 0.09 0.08 0.05 -0.04 2.88 3.06 2a2cA1 ASN 233 HB3 0.08 0.07 0.16 -0.04 2.79 3.06 2a2cA1 ASN 233 HD21 0.16 0.11 0.01 -0.04 7.03 7.27 2a2cA1 ASN 233 HD22 0.11 0.09 0.02 -0.04 7.74 7.91 2a2cA1 LYS 234 H 0.07 0.13 0.17 -0.55 8.42 8.24 2a2cA1 LYS 234 HA 0.09 0.10 0.25 -0.75 4.32 4.00 2a2cA1 LYS 234 HB2 -0.05 -0.08 0.13 -0.04 1.87 1.83 2a2cA1 LYS 234 HB3 -0.16 0.05 -0.04 -0.04 1.79 1.60 2a2cA1 LYS 234 HG2 -0.09 -0.06 0.02 -0.04 1.46 1.29 2a2cA1 LYS 234 HG3 0.21 0.04 -0.01 -0.04 1.46 1.67 2a2cA1 LYS 234 HD2 0.29 0.13 -0.08 -0.04 1.69 1.98 2a2cA1 LYS 234 HD3 0.14 -0.01 -0.18 -0.04 1.68 1.59 2a2cA1 LYS 234 HE2 0.04 -0.08 0.15 -0.04 2.99 3.06 2a2cA1 LYS 234 HE3 0.05 -0.11 0.08 -0.04 2.99 2.97 2a2cA1 ALA 235 H 0.09 -0.01 -0.15 -0.55 8.40 7.78 2a2cA1 ALA 235 HA 0.01 0.17 0.44 -0.75 4.34 4.21 2a2cA1 ALA 235 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 2a2cA1 ALA 236 H 0.05 0.08 -0.35 -0.55 8.40 7.64 2a2cA1 ALA 236 HA 0.01 0.26 0.82 -0.75 4.34 4.67 2a2cA1 ALA 236 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 2a2cA1 THR 237 H 0.01 0.25 -0.27 -0.55 8.28 7.71 2a2cA1 THR 237 HA -0.09 0.23 0.86 -0.75 4.39 4.64 2a2cA1 THR 237 HB -0.23 -0.10 0.15 -0.04 4.32 4.09 2a2cA1 THR 237 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 2a2cA1 SER 238 H -0.27 0.16 0.17 -0.55 8.46 7.98 2a2cA1 SER 238 HA -0.08 0.24 0.80 -0.75 4.49 4.70 2a2cA1 SER 238 HB2 -0.13 0.04 0.09 -0.04 3.95 3.90 2a2cA1 SER 238 HB3 -0.12 0.13 0.08 -0.04 3.93 3.98 2a2cA1 HIS 239 H -0.54 0.08 -0.04 -0.55 8.41 7.36 2a2cA1 HIS 239 HA -0.41 0.10 0.33 -0.75 4.63 3.90 2a2cA1 HIS 239 HB2 -1.12 -0.12 -0.00 -0.04 3.26 1.98 2a2cA1 HIS 239 HB3 -2.29 0.12 -0.06 -0.04 3.20 0.92 2a2cA1 HIS 239 HD2 -0.37 -0.04 -0.03 -0.04 6.97 6.49 2a2cA1 HIS 239 HE1 -0.21 0.03 0.04 -0.04 7.75 7.57 2a2cA1 PHE 240 H -0.00 0.14 -0.23 -0.55 8.34 7.69 2a2cA1 PHE 240 HA 0.27 0.09 0.45 -0.75 4.62 4.67 2a2cA1 PHE 240 HB2 0.15 -0.01 0.06 -0.04 3.15 3.31 2a2cA1 PHE 240 HB3 0.04 0.09 0.06 -0.04 3.06 3.21 2a2cA1 PHE 240 HD2 0.28 0.04 -0.13 -0.04 7.28 7.42 2a2cA1 PHE 240 HE2 0.04 0.02 -0.23 -0.04 7.38 7.17 2a2cA1 PHE 240 HZ 0.23 -0.15 -0.01 -0.04 7.32 7.35 2a2cA1 ASN 241 H 0.14 0.22 -0.12 -0.55 8.53 8.23 2a2cA1 ASN 241 HA -0.02 -0.01 0.47 -0.75 4.76 4.45 2a2cA1 ASN 241 HB2 0.02 0.12 0.07 -0.04 2.88 3.05 2a2cA1 ASN 241 HB3 0.02 0.00 0.03 -0.04 2.79 2.80 2a2cA1 ASN 241 HD21 0.04 0.57 0.23 -0.04 7.03 7.83 2a2cA1 ASN 241 HD22 0.03 -0.06 0.04 -0.04 7.74 7.70 2a2cA1 ILE 242 H -0.06 0.53 -0.24 -0.55 8.25 7.93 2a2cA1 ILE 242 HA -0.02 0.03 0.47 -0.75 4.18 3.91 2a2cA1 ILE 242 HB -0.10 0.16 0.18 -0.04 1.89 2.09 2a2cA1 ILE 242 HG12 -0.11 -0.03 0.07 -0.04 1.49 1.39 2a2cA1 ILE 242 HG13 -0.09 0.09 0.04 -0.04 1.21 1.21 2a2cA1 ILE 242 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.71 2a2cA1 ILE 242 HD13 -0.16 -0.03 -0.06 -0.04 0.88 0.59 2a2cA1 ARG 243 H -0.07 0.48 -0.09 -0.55 8.46 8.23 2a2cA1 ARG 243 HA -0.14 0.03 0.44 -0.75 4.34 3.90 2a2cA1 ARG 243 HB2 -0.07 0.13 0.20 -0.04 1.90 2.12 2a2cA1 ARG 243 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.70 2a2cA1 ARG 243 HG2 0.13 0.11 0.11 -0.04 1.67 1.99 2a2cA1 ARG 243 HG3 -0.12 -0.03 0.05 -0.04 1.67 1.53 2a2cA1 ARG 243 HD2 -1.33 -0.05 0.08 -0.04 3.22 1.87 2a2cA1 ARG 243 HD3 -0.31 -0.11 0.03 -0.04 3.22 2.79 2a2cA1 VAL 244 H -0.24 0.39 -0.10 -0.55 8.24 7.73 2a2cA1 VAL 244 HA -0.18 -0.02 0.42 -0.75 4.13 3.60 2a2cA1 VAL 244 HB -0.18 0.07 0.19 -0.04 2.12 2.15 2a2cA1 VAL 244 HG13 -0.15 0.03 -0.02 -0.04 0.97 0.79 2a2cA1 VAL 244 HG23 -1.08 0.02 -0.05 -0.04 0.95 -0.21 2a2cA1 MET 245 H -0.03 0.57 -0.14 -0.55 8.47 8.32 2a2cA1 MET 245 HA 0.01 0.09 0.45 -0.75 4.52 4.31 2a2cA1 MET 245 HB2 0.12 0.08 0.15 -0.04 2.15 2.46 2a2cA1 MET 245 HB3 0.11 -0.04 0.00 -0.04 2.03 2.06 2a2cA1 MET 245 HG2 0.02 0.23 0.12 -0.04 2.63 2.95 2a2cA1 MET 245 HG3 0.07 -0.08 0.04 -0.04 2.56 2.55 2a2cA1 MET 245 HE3 -0.01 -0.02 -0.00 -0.04 2.10 2.03 2a2cA1 GLU 246 H 0.06 0.67 -0.09 -0.55 8.60 8.70 2a2cA1 GLU 246 HA 0.14 -0.03 0.41 -0.75 4.29 4.06 2a2cA1 GLU 246 HB2 -0.00 0.14 0.18 -0.04 2.09 2.36 2a2cA1 GLU 246 HB3 0.04 -0.05 -0.11 -0.04 1.99 1.83 2a2cA1 GLU 246 HG2 0.21 -0.20 0.04 -0.04 2.34 2.34 2a2cA1 GLU 246 HG3 0.12 0.18 0.08 -0.04 2.34 2.68 2a2cA1 CYS 247 H 0.07 0.57 -0.20 -0.55 8.50 8.40 2a2cA1 CYS 247 HA 0.05 -0.02 0.40 -0.75 4.58 4.26 2a2cA1 CYS 247 HB2 0.20 0.18 0.12 -0.04 2.97 3.42 2a2cA1 CYS 247 HB3 0.11 -0.14 0.00 -0.04 2.97 2.90 2a2cA1 ARG 248 H 0.04 0.61 -0.07 -0.55 8.46 8.49 2a2cA1 ARG 248 HA 0.03 0.14 0.45 -0.75 4.34 4.21 2a2cA1 ARG 248 HB2 0.02 0.00 0.15 -0.04 1.90 2.03 2a2cA1 ARG 248 HB3 -0.00 0.00 0.19 -0.04 1.80 1.94 2a2cA1 ARG 248 HG2 0.00 -0.04 -0.13 -0.04 1.67 1.47 2a2cA1 ARG 248 HG3 0.03 0.00 0.04 -0.04 1.67 1.70 2a2cA1 ARG 248 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 2a2cA1 ARG 248 HD3 0.03 0.04 0.05 -0.04 3.22 3.29 2a2cA1 LEU 249 H -0.04 0.78 -0.12 -0.55 8.37 8.44 2a2cA1 LEU 249 HA -0.11 0.06 0.42 -0.75 4.35 3.96 2a2cA1 LEU 249 HB2 -0.18 0.06 0.09 -0.04 1.64 1.58 2a2cA1 LEU 249 HB3 -0.29 -0.09 -0.04 -0.04 1.64 1.18 2a2cA1 LEU 249 HG -0.16 0.11 -0.00 -0.04 1.64 1.55 2a2cA1 LEU 249 HD13 -0.69 -0.03 -0.12 -0.04 0.93 0.05 2a2cA1 LEU 249 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.58 2a2cA1 ALA 250 H -0.05 0.61 -0.18 -0.55 8.40 8.24 2a2cA1 ALA 250 HA -0.15 -0.02 0.38 -0.75 4.34 3.80 2a2cA1 ALA 250 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 2a2cA1 ALA 251 H 0.00 0.64 -0.31 -0.55 8.40 8.19 2a2cA1 ALA 251 HA 0.07 -0.06 0.28 -0.75 4.34 3.88 2a2cA1 ALA 251 HB3 0.05 0.05 -0.26 -0.04 1.41 1.21 2a2cA1 LYS 252 H -0.00 0.51 -0.28 -0.55 8.42 8.09 2a2cA1 LYS 252 HA 0.15 0.00 0.40 -0.75 4.32 4.12 2a2cA1 LYS 252 HB2 -0.06 0.02 0.12 -0.04 1.87 1.91 2a2cA1 LYS 252 HB3 0.01 -0.07 -0.04 -0.04 1.79 1.64 2a2cA1 LYS 252 HG2 0.25 0.21 0.06 -0.04 1.46 1.94 2a2cA1 LYS 252 HG3 0.08 0.10 -0.00 -0.04 1.46 1.60 2a2cA1 LYS 252 HD2 0.03 -0.10 -0.09 -0.04 1.69 1.49 2a2cA1 LYS 252 HD3 0.20 -0.11 -0.06 -0.04 1.68 1.68 2a2cA1 LYS 252 HE2 0.07 -0.00 0.01 -0.04 2.99 3.03 2a2cA1 LYS 252 HE3 0.11 -0.11 -0.04 -0.04 2.99 2.91 2a2cA1 LEU 253 H -0.13 0.63 -0.10 -0.55 8.37 8.22 2a2cA1 LEU 253 HA -0.20 0.03 0.37 -0.75 4.35 3.79 2a2cA1 LEU 253 HB2 -0.24 0.08 0.11 -0.04 1.64 1.56 2a2cA1 LEU 253 HB3 -0.17 0.02 -0.06 -0.04 1.64 1.39 2a2cA1 LEU 253 HG -0.22 0.01 0.01 -0.04 1.64 1.40 2a2cA1 LEU 253 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 2a2cA1 LEU 253 HD23 -0.48 -0.02 -0.01 -0.04 0.89 0.34 2a2cA1 LEU 254 H -0.01 0.61 -0.24 -0.55 8.37 8.18 2a2cA1 LEU 254 HA 0.04 0.04 0.33 -0.75 4.35 4.01 2a2cA1 LEU 254 HB2 0.09 0.09 0.08 -0.04 1.64 1.86 2a2cA1 LEU 254 HB3 0.09 -0.07 -0.10 -0.04 1.64 1.51 2a2cA1 LEU 254 HG 0.02 0.11 -0.03 -0.04 1.64 1.69 2a2cA1 LEU 254 HD13 0.19 -0.04 -0.15 -0.04 0.93 0.89 2a2cA1 LEU 254 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 2a2cA1 ALA 255 H 0.09 0.61 -0.19 -0.55 8.40 8.36 2a2cA1 ALA 255 HA 0.12 -0.01 0.34 -0.75 4.34 4.04 2a2cA1 ALA 255 HB3 0.19 0.02 -0.00 -0.04 1.41 1.57 2a2cA1 LYS 256 H 0.08 0.57 -0.16 -0.55 8.42 8.35 2a2cA1 LYS 256 HA 0.24 0.06 0.44 -0.75 4.32 4.31 2a2cA1 LYS 256 HB2 -0.45 -0.01 0.11 -0.04 1.87 1.48 2a2cA1 LYS 256 HB3 -0.13 0.09 0.16 -0.04 1.79 1.87 2a2cA1 LYS 256 HG2 -0.11 0.03 -0.06 -0.04 1.46 1.27 2a2cA1 LYS 256 HG3 0.03 -0.05 0.02 -0.04 1.46 1.41 2a2cA1 LYS 256 HD2 -0.86 -0.10 0.04 -0.04 1.69 0.73 2a2cA1 LYS 256 HD3 -0.81 -0.01 0.00 -0.04 1.68 0.83 2a2cA1 LYS 256 HE2 0.23 -0.09 0.02 -0.04 2.99 3.11 2a2cA1 LYS 256 HE3 -0.12 0.18 0.06 -0.04 2.99 3.07 2a2cA1 TYR 257 H 0.15 0.64 -0.09 -0.55 8.29 8.44 2a2cA1 TYR 257 HA 0.01 0.01 0.42 -0.75 4.56 4.25 2a2cA1 TYR 257 HB2 0.00 0.04 0.15 -0.04 3.06 3.21 2a2cA1 TYR 257 HB3 0.02 0.07 0.12 -0.04 2.98 3.14 2a2cA1 TYR 257 HD2 0.03 0.00 -0.08 -0.04 7.15 7.06 2a2cA1 TYR 257 HE2 0.03 -0.05 -0.03 -0.04 6.85 6.76 2a2cA1 LYS 258 H 0.15 0.39 -0.46 -0.55 8.42 7.94 2a2cA1 LYS 258 HA -0.01 0.12 0.78 -0.75 4.32 4.46 2a2cA1 LYS 258 HB2 0.11 0.05 0.07 -0.04 1.87 2.06 2a2cA1 LYS 258 HB3 0.06 -0.05 0.13 -0.04 1.79 1.89 2a2cA1 LYS 258 HG2 0.30 0.03 -0.13 -0.04 1.46 1.62 2a2cA1 LYS 258 HG3 0.12 -0.10 -0.04 -0.04 1.46 1.40 2a2cA1 LYS 258 HD2 0.04 0.04 0.07 -0.04 1.69 1.79 2a2cA1 LYS 258 HD3 0.20 0.05 -0.10 -0.04 1.68 1.79 2a2cA1 LYS 258 HE2 0.09 -0.06 -0.03 -0.04 2.99 2.96 2a2cA1 LYS 258 HE3 0.06 -0.01 -0.00 -0.04 2.99 2.99 2a2cA1 SER 259 H 0.05 0.43 -0.46 -0.55 8.46 7.94 2a2cA1 SER 259 HA 0.07 0.12 0.38 -0.75 4.49 4.31 2a2cA1 SER 259 HB2 0.00 0.15 -0.08 -0.04 3.95 3.98 2a2cA1 SER 259 HB3 0.02 -0.11 0.23 -0.04 3.93 4.04 2a2cA1 LEU 260 H 0.11 0.74 -0.02 -0.55 8.37 8.65 2a2cA1 LEU 260 HA 0.05 0.16 0.62 -0.75 4.35 4.43 2a2cA1 LEU 260 HB2 0.11 -0.12 -0.15 -0.04 1.64 1.45 2a2cA1 LEU 260 HB3 0.06 -0.11 0.03 -0.04 1.64 1.57 2a2cA1 LEU 260 HG 0.08 0.08 -0.09 -0.04 1.64 1.68 2a2cA1 LEU 260 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2a2cA1 LEU 260 HD23 0.04 0.02 -0.19 -0.04 0.89 0.73 2a2cA1 GLN 261 H 0.02 0.17 0.04 -0.55 8.47 8.15 2a2cA1 GLN 261 HA -0.14 0.16 0.60 -0.75 4.36 4.22 2a2cA1 GLN 261 HB2 -0.04 0.03 0.19 -0.04 2.15 2.28 2a2cA1 GLN 261 HB3 -0.12 -0.08 0.21 -0.04 2.02 2.00 2a2cA1 GLN 261 HG2 -0.13 0.03 0.03 -0.04 2.40 2.28 2a2cA1 GLN 261 HG3 -0.05 0.06 0.01 -0.04 2.39 2.36 2a2cA1 GLN 261 HE21 -0.06 -0.01 0.00 -0.04 6.97 6.87 2a2cA1 GLN 261 HE22 -0.06 0.03 0.00 -0.04 7.69 7.62 2a2cA1 TRP 262 H 0.13 0.51 -0.11 -0.55 7.97 7.96 2a2cA1 TRP 262 HA 0.01 0.00 0.28 -0.75 4.62 4.16 2a2cA1 TRP 262 HB2 -0.00 0.06 0.10 -0.04 3.23 3.35 2a2cA1 TRP 262 HB3 0.01 -0.01 -0.03 -0.04 3.23 3.17 2a2cA1 TRP 262 HD1 0.01 0.16 0.06 -0.04 7.22 7.41 2a2cA1 TRP 262 HE1 0.00 0.04 0.04 -0.04 10.20 10.24 2a2cA1 TRP 262 HE3 -0.01 0.00 -0.52 -0.04 7.59 7.02 2a2cA1 TRP 262 HZ2 -0.00 0.14 0.06 -0.04 7.44 7.60 2a2cA1 TRP 262 HZ3 -0.02 -0.02 -0.11 -0.04 7.13 6.95 2a2cA1 TRP 262 HH2 -0.01 -0.05 -0.11 -0.04 7.19 6.98 2a2cA1 ASP 263 H -1.03 0.07 -0.30 -0.55 8.40 6.60 2a2cA1 ASP 263 HA -0.35 0.12 0.40 -0.75 4.63 4.05 2a2cA1 ASP 263 HB2 -1.36 0.01 0.05 -0.04 2.71 1.37 2a2cA1 ASP 263 HB3 -0.52 -0.03 -0.02 -0.04 2.70 2.09 2a2cA1 LYS 264 H -0.15 0.25 -0.26 -0.55 8.42 7.70 2a2cA1 LYS 264 HA -0.05 0.10 0.50 -0.75 4.32 4.11 2a2cA1 LYS 264 HB2 -0.09 -0.07 0.04 -0.04 1.87 1.71 2a2cA1 LYS 264 HB3 -0.05 0.14 0.06 -0.04 1.79 1.89 2a2cA1 LYS 264 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 2a2cA1 LYS 264 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.41 2a2cA1 LYS 264 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.59 2a2cA1 LYS 264 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 2a2cA1 LYS 264 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2a2cA1 LYS 264 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2a2cA1 VAL 265 H 0.05 0.12 -0.30 -0.55 8.24 7.56 2a2cA1 VAL 265 HA 0.04 -0.07 0.45 -0.75 4.13 3.78 2a2cA1 VAL 265 HB 0.15 0.14 0.05 -0.04 2.12 2.41 2a2cA1 VAL 265 HG13 0.08 -0.01 -0.40 -0.04 0.97 0.60 2a2cA1 VAL 265 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 2a2cA1 LEU 266 H 0.03 -0.06 0.23 -0.55 8.37 8.02 2a2cA1 LEU 266 HA 0.04 0.31 1.01 -0.75 4.35 4.95 2a2cA1 LEU 266 HB2 0.02 -0.06 0.09 -0.04 1.64 1.64 2a2cA1 LEU 266 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 2a2cA1 LEU 266 HG 0.02 0.17 -0.33 -0.04 1.64 1.46 2a2cA1 LEU 266 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2a2cA1 LEU 266 HD23 0.03 0.05 -0.00 -0.04 0.89 0.93 2a2cA1 ARG 267 H 0.03 -0.01 0.16 -0.55 8.46 8.09 2a2cA1 ARG 267 HA 0.04 0.27 1.01 -0.75 4.34 4.90 2a2cA1 ARG 267 HB2 -0.02 -0.10 0.02 -0.04 1.90 1.76 2a2cA1 ARG 267 HB3 -0.04 0.12 -0.07 -0.04 1.80 1.77 2a2cA1 ARG 267 HG2 0.03 0.27 -0.08 -0.04 1.67 1.85 2a2cA1 ARG 267 HG3 0.01 -0.07 -0.29 -0.04 1.67 1.28 2a2cA1 ARG 267 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.02 2a2cA1 ARG 267 HD3 -0.05 -0.07 -0.39 -0.04 3.22 2.66 2a2cA1 LEU 268 H 0.01 0.21 0.20 -0.55 8.37 8.24 2a2cA1 LEU 268 HA 0.11 0.08 0.39 -0.75 4.35 4.17 2a2cA1 LEU 268 HB2 -0.06 -0.01 0.14 -0.04 1.64 1.68 2a2cA1 LEU 268 HB3 -0.30 -0.01 0.01 -0.04 1.64 1.30 2a2cA1 LEU 268 HG -0.01 0.10 0.08 -0.04 1.64 1.77 2a2cA1 LEU 268 HD13 -0.21 -0.01 0.02 -0.04 0.93 0.69 2a2cA1 LEU 268 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2a2cA1 GLU 269 H -0.15 0.60 -0.01 -0.55 8.60 8.49 2a2cA1 GLU 269 HA -0.11 0.02 0.40 -0.75 4.29 3.85 2a2cA1 GLU 269 HB2 -1.22 -0.01 -0.06 -0.04 2.09 0.76 2a2cA1 GLU 269 HB3 -0.33 0.03 0.07 -0.04 1.99 1.72 2a2cA1 GLU 269 HG2 -0.42 -0.09 0.03 -0.04 2.34 1.82 2a2cA1 GLU 269 HG3 -0.58 0.11 -0.09 -0.04 2.34 1.74 2a2cA1 GLU 270 H -0.03 0.22 -0.36 -0.55 8.60 7.89 2a2cA1 GLU 270 HA -0.01 0.06 0.34 -0.75 4.29 3.93 2a2cA1 GLU 270 HB2 0.03 0.31 0.13 -0.04 2.09 2.52 2a2cA1 GLU 270 HB3 0.03 0.01 -0.10 -0.04 1.99 1.88 2a2cA1 GLU 270 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 2a2cA1 GLU 270 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 2a2cA1 VAL 271 H 0.09 0.30 -0.28 -0.55 8.24 7.80 2a2cA1 VAL 271 HA 0.07 0.07 0.43 -0.75 4.13 3.94 2a2cA1 VAL 271 HB 0.18 0.08 0.09 -0.04 2.12 2.43 2a2cA1 VAL 271 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.82 2a2cA1 VAL 271 HG23 0.11 0.02 0.01 -0.04 0.95 1.05 2a2cA1 GLN 272 H 0.14 0.30 -0.16 -0.55 8.47 8.21 2a2cA1 GLN 272 HA 0.01 0.01 0.29 -0.75 4.36 3.92 2a2cA1 GLN 272 HB2 0.08 -0.04 0.03 -0.04 2.15 2.18 2a2cA1 GLN 272 HB3 0.18 0.09 0.09 -0.04 2.02 2.33 2a2cA1 GLN 272 HG2 0.04 0.08 -0.17 -0.04 2.40 2.30 2a2cA1 GLN 272 HG3 -0.02 -0.08 -0.25 -0.04 2.39 2.00 2a2cA1 GLN 272 HE21 0.09 -0.11 -0.02 -0.04 6.97 6.89 2a2cA1 GLN 272 HE22 0.04 0.40 0.09 -0.04 7.69 8.17 2a2cA1 ALA 273 H 0.04 0.54 -0.22 -0.55 8.40 8.21 2a2cA1 ALA 273 HA 0.03 0.01 0.40 -0.75 4.34 4.03 2a2cA1 ALA 273 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 2a2cA1 LYS 274 H 0.03 0.71 -0.07 -0.55 8.42 8.54 2a2cA1 LYS 274 HA 0.02 0.02 0.46 -0.75 4.32 4.06 2a2cA1 LYS 274 HB2 0.04 0.11 0.17 -0.04 1.87 2.15 2a2cA1 LYS 274 HB3 0.03 -0.05 -0.00 -0.04 1.79 1.73 2a2cA1 LYS 274 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 2a2cA1 LYS 274 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 2a2cA1 LYS 274 HD2 0.03 -0.03 -0.15 -0.04 1.69 1.49 2a2cA1 LYS 274 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.56 2a2cA1 LYS 274 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2a2cA1 LYS 274 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.86 2a2cA1 LEU 275 H 0.03 0.40 -0.33 -0.55 8.37 7.92 2a2cA1 LEU 275 HA 0.02 0.11 0.60 -0.75 4.35 4.33 2a2cA1 LEU 275 HB2 0.01 0.00 0.05 -0.04 1.64 1.67 2a2cA1 LEU 275 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 2a2cA1 LEU 275 HG 0.04 0.15 -0.00 -0.04 1.64 1.79 2a2cA1 LEU 275 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 2a2cA1 LEU 275 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2a2cA1 GLY 276 H 0.02 0.33 -0.25 -0.55 8.43 7.99 2a2cA1 GLY 276 HA2 0.01 0.02 0.31 -0.51 4.01 3.85 2a2cA1 GLY 276 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 2a2cA1 ILE 277 H 0.00 0.18 -0.26 -0.55 8.25 7.63 2a2cA1 ILE 277 HA -0.00 0.20 0.96 -0.75 4.18 4.58 2a2cA1 ILE 277 HB -0.02 -0.18 0.08 -0.04 1.89 1.73 2a2cA1 ILE 277 HG12 -0.01 0.07 -0.07 -0.04 1.49 1.43 2a2cA1 ILE 277 HG13 -0.04 -0.02 -0.23 -0.04 1.21 0.88 2a2cA1 ILE 277 HG23 0.00 0.08 -0.20 -0.04 0.93 0.77 2a2cA1 ILE 277 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.59 2a2cA1 SER 278 H -0.01 0.09 0.13 -0.55 8.46 8.12 2a2cA1 SER 278 HA 0.00 0.23 0.58 -0.75 4.49 4.54 2a2cA1 SER 278 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.97 2a2cA1 SER 278 HB3 -0.01 0.16 0.12 -0.04 3.93 4.15 2a2cA1 LEU 279 H -0.02 0.21 0.15 -0.55 8.37 8.18 2a2cA1 LEU 279 HA -0.09 0.12 0.38 -0.75 4.35 4.01 2a2cA1 LEU 279 HB2 -0.04 -0.04 0.14 -0.04 1.64 1.66 2a2cA1 LEU 279 HB3 -0.07 0.11 0.01 -0.04 1.64 1.65 2a2cA1 LEU 279 HG 0.02 0.02 0.04 -0.04 1.64 1.68 2a2cA1 LEU 279 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.71 2a2cA1 LEU 279 HD23 -0.12 0.03 0.02 -0.04 0.89 0.78 2a2cA1 GLU 280 H -0.04 0.10 -0.11 -0.55 8.60 8.00 2a2cA1 GLU 280 HA -0.04 0.11 0.36 -0.75 4.29 3.96 2a2cA1 GLU 280 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 2a2cA1 GLU 280 HB3 -0.02 0.07 0.00 -0.04 1.99 1.99 2a2cA1 GLU 280 HG2 -0.02 0.06 0.01 -0.04 2.34 2.36 2a2cA1 GLU 280 HG3 -0.02 0.05 0.02 -0.04 2.34 2.34 2a2cA1 GLU 281 H -0.04 0.02 -0.45 -0.55 8.60 7.58 2a2cA1 GLU 281 HA -0.03 0.08 0.47 -0.75 4.29 4.05 2a2cA1 GLU 281 HB2 -0.04 0.10 0.06 -0.04 2.09 2.17 2a2cA1 GLU 281 HB3 -0.03 0.07 0.02 -0.04 1.99 2.01 2a2cA1 GLU 281 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.32 2a2cA1 GLU 281 HG3 -0.02 -0.13 0.03 -0.04 2.34 2.18 2a2cA1 MET 282 H -0.15 0.45 -0.20 -0.55 8.47 8.02 2a2cA1 MET 282 HA -0.23 0.05 0.40 -0.75 4.52 3.99 2a2cA1 MET 282 HB2 -0.34 0.08 0.09 -0.04 2.15 1.94 2a2cA1 MET 282 HB3 -0.97 -0.00 -0.04 -0.04 2.03 0.99 2a2cA1 MET 282 HG2 -0.34 -0.01 -0.06 -0.04 2.63 2.19 2a2cA1 MET 282 HG3 -1.67 -0.01 -0.04 -0.04 2.56 0.80 2a2cA1 MET 282 HE3 -0.08 -0.00 -0.06 -0.04 2.10 1.92 2a2cA1 LEU 283 H -0.13 0.43 -0.34 -0.55 8.37 7.79 2a2cA1 LEU 283 HA -0.03 0.03 0.41 -0.75 4.35 4.00 2a2cA1 LEU 283 HB2 -0.04 0.22 0.15 -0.04 1.64 1.92 2a2cA1 LEU 283 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2a2cA1 LEU 283 HG -0.03 0.05 -0.05 -0.04 1.64 1.56 2a2cA1 LEU 283 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2a2cA1 LEU 283 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2a2cA1 LEU 284 H -0.04 0.28 -0.27 -0.55 8.37 7.80 2a2cA1 LEU 284 HA 0.01 0.04 0.43 -0.75 4.35 4.08 2a2cA1 LEU 284 HB2 -0.01 0.13 0.14 -0.04 1.64 1.86 2a2cA1 LEU 284 HB3 0.01 -0.00 0.02 -0.04 1.64 1.63 2a2cA1 LEU 284 HG -0.01 -0.07 -0.01 -0.04 1.64 1.51 2a2cA1 LEU 284 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2a2cA1 LEU 284 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2a2cA1 VAL 285 H -0.04 0.47 -0.11 -0.55 8.24 8.01 2a2cA1 VAL 285 HA 0.03 0.05 0.35 -0.75 4.13 3.80 2a2cA1 VAL 285 HB -0.06 0.07 0.12 -0.04 2.12 2.21 2a2cA1 VAL 285 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.87 2a2cA1 VAL 285 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.96 2a2cA1 THR 286 H -0.05 0.61 -0.25 -0.55 8.28 8.04 2a2cA1 THR 286 HA 0.01 -0.02 0.29 -0.75 4.39 3.90 2a2cA1 THR 286 HB -0.00 0.11 0.09 -0.04 4.32 4.48 2a2cA1 THR 286 HG23 -0.03 -0.03 -0.11 -0.04 1.22 1.01 2a2cA1 GLU 287 H 0.03 0.62 -0.15 -0.55 8.60 8.55 2a2cA1 GLU 287 HA 0.29 -0.01 0.38 -0.75 4.29 4.19 2a2cA1 GLU 287 HB2 0.08 -0.01 0.12 -0.04 2.09 2.24 2a2cA1 GLU 287 HB3 0.05 0.11 0.11 -0.04 1.99 2.22 2a2cA1 GLU 287 HG2 0.07 -0.08 -0.02 -0.04 2.34 2.28 2a2cA1 GLU 287 HG3 0.08 0.04 -0.08 -0.04 2.34 2.34 2a2cA1 ASP 288 H -0.01 0.41 -0.42 -0.55 8.40 7.83 2a2cA1 ASP 288 HA -0.00 0.08 0.67 -0.75 4.63 4.62 2a2cA1 ASP 288 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 2a2cA1 ASP 288 HB3 0.06 -0.06 -0.04 -0.04 2.70 2.63 2a2cA1 ALA 289 H -0.23 0.61 0.05 -0.55 8.40 8.28 2a2cA1 ALA 289 HA -1.02 0.17 0.85 -0.75 4.34 3.58 2a2cA1 ALA 289 HB3 -0.56 -0.03 -0.00 -0.04 1.41 0.78 2a2cA1 LEU 290 H -0.01 0.57 -0.05 -0.55 8.37 8.34 2a2cA1 LEU 290 HA 0.09 0.09 0.92 -0.75 4.35 4.70 2a2cA1 LEU 290 HB2 0.21 0.07 0.06 -0.04 1.64 1.93 2a2cA1 LEU 290 HB3 0.17 -0.08 -0.10 -0.04 1.64 1.59 2a2cA1 LEU 290 HG -0.04 -0.02 -0.25 -0.04 1.64 1.29 2a2cA1 LEU 290 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.71 2a2cA1 LEU 290 HD23 -0.21 0.02 -0.10 -0.04 0.89 0.56 2a2cA1 HIS 291 H 0.04 0.10 0.08 -0.55 8.41 8.08 2a2cA1 HIS 291 HA -0.08 0.18 0.51 -0.75 4.63 4.48 2a2cA1 HIS 291 HB2 -0.14 -0.07 0.09 -0.04 3.26 3.10 2a2cA1 HIS 291 HB3 -0.09 0.04 0.08 -0.04 3.20 3.19 2a2cA1 HIS 291 HD2 -0.23 0.03 0.03 -0.04 6.97 6.75 2a2cA1 HIS 291 HE1 -0.68 0.17 -0.33 -0.04 7.75 6.87 2a2cA1 PRO 292 HA -0.38 0.02 0.41 -0.51 4.44 3.98 2a2cA1 PRO 292 HB2 -0.23 -0.01 -0.03 -0.04 2.28 1.97 2a2cA1 PRO 292 HB3 -0.89 0.04 0.09 -0.04 2.02 1.22 2a2cA1 PRO 292 HG2 -0.15 -0.02 0.09 -0.04 2.03 1.90 2a2cA1 PRO 292 HG3 -0.23 0.05 0.09 -0.04 2.03 1.90 2a2cA1 PRO 292 HD2 -0.08 0.04 0.21 -0.04 3.68 3.81 2a2cA1 PRO 292 HD3 -0.19 0.23 0.24 -0.04 3.65 3.89 2a2cA1 GLU 293 H -0.03 0.04 -0.09 -0.55 8.60 7.97 2a2cA1 GLU 293 HA 0.00 0.06 0.46 -0.75 4.29 4.06 2a2cA1 GLU 293 HB2 -0.07 0.02 0.11 -0.04 2.09 2.11 2a2cA1 GLU 293 HB3 -0.10 -0.05 0.10 -0.04 1.99 1.90 2a2cA1 GLU 293 HG2 -0.27 0.10 -0.25 -0.04 2.34 1.88 2a2cA1 GLU 293 HG3 -0.32 -0.00 -0.03 -0.04 2.34 1.94 2a2cA1 PRO 294 HA 0.21 0.11 0.53 -0.51 4.44 4.78 2a2cA1 PRO 294 HB2 0.08 0.02 -0.03 -0.04 2.28 2.31 2a2cA1 PRO 294 HB3 0.10 -0.05 -0.09 -0.04 2.02 1.94 2a2cA1 PRO 294 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 2a2cA1 PRO 294 HG3 0.05 0.05 0.05 -0.04 2.03 2.14 2a2cA1 PRO 294 HD2 0.01 0.06 0.17 -0.04 3.68 3.89 2a2cA1 PRO 294 HD3 0.03 0.11 0.23 -0.04 3.65 3.98 2a2cA1 TYR 295 H 0.37 0.60 0.40 -0.55 8.29 9.10 2a2cA1 TYR 295 HA 0.19 0.15 0.88 -0.75 4.56 5.03 2a2cA1 TYR 295 HB2 0.08 -0.00 0.18 -0.04 3.06 3.27 2a2cA1 TYR 295 HB3 0.03 0.00 0.04 -0.04 2.98 3.01 2a2cA1 TYR 295 HD2 -0.07 -0.05 0.01 -0.04 7.15 7.00 2a2cA1 TYR 295 HE2 -0.28 0.08 0.02 -0.04 6.85 6.63 2a2cA1 ASN 296 H 0.19 0.11 0.22 -0.55 8.53 8.50 2a2cA1 ASN 296 HA 0.25 0.48 0.96 -0.75 4.76 5.69 2a2cA1 ASN 296 HB2 0.10 0.05 0.22 -0.04 2.88 3.20 2a2cA1 ASN 296 HB3 0.09 0.09 0.07 -0.04 2.79 3.00 2a2cA1 ASN 296 HD21 0.04 0.02 0.06 -0.04 7.03 7.10 2a2cA1 ASN 296 HD22 0.05 0.12 0.03 -0.04 7.74 7.90 2a2cA1 PRO 297 HA 0.03 0.09 0.37 -0.51 4.44 4.42 2a2cA1 PRO 297 HB2 0.08 -0.03 0.07 -0.04 2.28 2.36 2a2cA1 PRO 297 HB3 0.11 0.10 0.09 -0.04 2.02 2.28 2a2cA1 PRO 297 HG2 0.12 0.05 0.13 -0.04 2.03 2.29 2a2cA1 PRO 297 HG3 0.34 0.29 0.15 -0.04 2.03 2.76 2a2cA1 PRO 297 HD2 0.12 0.04 0.28 -0.04 3.68 4.08 2a2cA1 PRO 297 HD3 0.23 0.40 0.31 -0.04 3.65 4.55 2a2cA1 GLU 298 H 0.06 0.18 -0.05 -0.55 8.60 8.25 2a2cA1 GLU 298 HA 0.02 0.08 0.43 -0.75 4.29 4.06 2a2cA1 GLU 298 HB2 0.03 0.00 0.07 -0.04 2.09 2.16 2a2cA1 GLU 298 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 2a2cA1 GLU 298 HG2 0.02 0.05 0.04 -0.04 2.34 2.42 2a2cA1 GLU 298 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 2a2cA1 GLU 299 H 0.07 0.09 -0.27 -0.55 8.60 7.94 2a2cA1 GLU 299 HA 0.05 0.08 0.44 -0.75 4.29 4.10 2a2cA1 GLU 299 HB2 0.06 -0.01 0.13 -0.04 2.09 2.24 2a2cA1 GLU 299 HB3 0.14 0.02 0.23 -0.04 1.99 2.33 2a2cA1 GLU 299 HG2 0.26 0.04 -0.23 -0.04 2.34 2.37 2a2cA1 GLU 299 HG3 0.10 0.02 0.06 -0.04 2.34 2.47 2a2cA1 ILE 300 H 0.05 0.51 -0.07 -0.55 8.25 8.19 2a2cA1 ILE 300 HA -0.05 0.05 0.42 -0.75 4.18 3.84 2a2cA1 ILE 300 HB -0.12 0.08 0.10 -0.04 1.89 1.91 2a2cA1 ILE 300 HG12 -0.26 0.01 -0.04 -0.04 1.49 1.16 2a2cA1 ILE 300 HG13 0.06 -0.05 -0.03 -0.04 1.21 1.15 2a2cA1 ILE 300 HG23 -0.25 0.00 -0.18 -0.04 0.93 0.46 2a2cA1 ILE 300 HD13 -0.35 -0.02 -0.28 -0.04 0.88 0.19 2a2cA1 CYS 301 H -0.03 0.54 -0.20 -0.55 8.50 8.27 2a2cA1 CYS 301 HA -0.06 -0.04 0.35 -0.75 4.58 4.07 2a2cA1 CYS 301 HB2 -0.00 0.06 0.16 -0.04 2.97 3.14 2a2cA1 CYS 301 HB3 -0.01 0.14 -0.03 -0.04 2.97 3.03 2a2cA1 ARG 302 H -0.01 0.48 -0.09 -0.55 8.46 8.29 2a2cA1 ARG 302 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2a2cA1 ARG 302 HB2 0.01 0.00 0.20 -0.04 1.90 2.07 2a2cA1 ARG 302 HB3 0.01 0.00 -0.05 -0.04 1.80 1.72 2a2cA1 ARG 302 HG2 0.01 0.01 0.03 -0.04 1.67 1.67 2a2cA1 ARG 302 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 2a2cA1 ARG 302 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 2a2cA1 ARG 302 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2a2cA1 CYS 303 H -0.03 0.49 -0.15 -0.55 8.50 8.25 2a2cA1 CYS 303 HA -0.04 0.03 0.46 -0.75 4.58 4.28 2a2cA1 CYS 303 HB2 -0.11 0.05 0.18 -0.04 2.97 3.06 2a2cA1 CYS 303 HB3 -0.11 -0.02 0.00 -0.04 2.97 2.80 2a2cA1 LEU 304 H -0.20 0.54 -0.09 -0.55 8.37 8.08 2a2cA1 LEU 304 HA -0.68 0.13 0.58 -0.75 4.35 3.63 2a2cA1 LEU 304 HB2 -0.31 -0.03 0.00 -0.04 1.64 1.27 2a2cA1 LEU 304 HB3 -0.93 -0.04 -0.05 -0.04 1.64 0.57 2a2cA1 LEU 304 HG -0.40 0.07 -0.03 -0.04 1.64 1.24 2a2cA1 LEU 304 HD13 -0.34 -0.02 -0.10 -0.04 0.93 0.42 2a2cA1 LEU 304 HD23 -1.16 0.00 -0.20 -0.04 0.89 -0.51 2a2cA1 GLY 305 H -0.08 0.31 -0.29 -0.55 8.43 7.83 2a2cA1 GLY 305 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 2a2cA1 GLY 305 HA3 0.08 0.04 0.47 -0.51 4.01 4.09 2a2cA1 ILE 306 H -0.01 0.45 0.14 -0.55 8.25 8.28 2a2cA1 ILE 306 HA 0.08 0.23 0.94 -0.75 4.18 4.67 2a2cA1 ILE 306 HB 0.09 -0.13 0.11 -0.04 1.89 1.91 2a2cA1 ILE 306 HG12 -0.03 0.03 -0.05 -0.04 1.49 1.40 2a2cA1 ILE 306 HG13 0.01 0.01 -0.40 -0.04 1.21 0.79 2a2cA1 ILE 306 HG23 0.23 0.04 -0.35 -0.04 0.93 0.82 2a2cA1 ILE 306 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.68 2a2cA1 SER 307 H 0.04 0.12 0.17 -0.55 8.46 8.25 2a2cA1 SER 307 HA 0.02 0.24 0.79 -0.75 4.49 4.79 2a2cA1 SER 307 HB2 0.02 0.04 0.13 -0.04 3.95 4.11 2a2cA1 SER 307 HB3 0.03 0.14 0.09 -0.04 3.93 4.14 2a2cA1 LEU 308 H 0.01 0.23 0.17 -0.55 8.37 8.24 2a2cA1 LEU 308 HA 0.01 0.12 0.35 -0.75 4.35 4.08 2a2cA1 LEU 308 HB2 0.02 -0.01 0.16 -0.04 1.64 1.77 2a2cA1 LEU 308 HB3 0.02 0.08 -0.06 -0.04 1.64 1.64 2a2cA1 LEU 308 HG 0.02 0.00 0.00 -0.04 1.64 1.62 2a2cA1 LEU 308 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2a2cA1 LEU 308 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 2a2cA1 GLU 309 H 0.02 0.05 -0.21 -0.55 8.60 7.91 2a2cA1 GLU 309 HA 0.02 0.15 0.44 -0.75 4.29 4.14 2a2cA1 GLU 309 HB2 0.02 -0.06 0.08 -0.04 2.09 2.08 2a2cA1 GLU 309 HB3 0.02 0.07 -0.10 -0.04 1.99 1.94 2a2cA1 GLU 309 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 2a2cA1 GLU 309 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2a2cA1 GLU 310 H 0.02 0.00 -0.20 -0.55 8.60 7.88 2a2cA1 GLU 310 HA 0.03 0.09 0.38 -0.75 4.29 4.04 2a2cA1 GLU 310 HB2 0.04 0.09 0.12 -0.04 2.09 2.30 2a2cA1 GLU 310 HB3 0.05 0.10 0.05 -0.04 1.99 2.16 2a2cA1 GLU 310 HG2 0.03 0.07 0.06 -0.04 2.34 2.46 2a2cA1 GLU 310 HG3 0.03 -0.18 0.16 -0.04 2.34 2.32 2a2cA1 LEU 311 H 0.01 0.55 -0.15 -0.55 8.37 8.24 2a2cA1 LEU 311 HA -0.00 0.04 0.30 -0.75 4.35 3.94 2a2cA1 LEU 311 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.55 2a2cA1 LEU 311 HB3 -0.00 0.09 0.13 -0.04 1.64 1.81 2a2cA1 LEU 311 HG -0.02 0.06 -0.30 -0.04 1.64 1.34 2a2cA1 LEU 311 HD13 -0.14 -0.01 -0.05 -0.04 0.93 0.68 2a2cA1 LEU 311 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2a2cA1 ARG 312 H 0.02 0.50 -0.10 -0.55 8.46 8.32 2a2cA1 ARG 312 HA 0.03 0.03 0.43 -0.75 4.34 4.08 2a2cA1 ARG 312 HB2 0.02 0.00 0.17 -0.04 1.90 2.05 2a2cA1 ARG 312 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 2a2cA1 ARG 312 HG2 0.04 0.19 0.15 -0.04 1.67 2.02 2a2cA1 ARG 312 HG3 0.04 -0.07 0.10 -0.04 1.67 1.70 2a2cA1 ARG 312 HD2 0.02 -0.05 -0.06 -0.04 3.22 3.09 2a2cA1 ARG 312 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2a2cA1 THR 313 H 0.02 0.43 -0.14 -0.55 8.28 8.03 2a2cA1 THR 313 HA 0.02 0.24 0.94 -0.75 4.39 4.83 2a2cA1 THR 313 HB 0.01 -0.03 0.04 -0.04 4.32 4.29 2a2cA1 THR 313 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 2a2cA1 GLN 314 H 0.02 0.70 0.13 -0.55 8.47 8.77 2a2cA1 GLN 314 HA 0.02 0.19 0.95 -0.75 4.36 4.76 2a2cA1 GLN 314 HB2 0.03 0.06 0.14 -0.04 2.15 2.35 2a2cA1 GLN 314 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 2a2cA1 GLN 314 HG2 0.02 0.08 -0.17 -0.04 2.40 2.28 2a2cA1 GLN 314 HG3 0.02 -0.10 -0.01 -0.04 2.39 2.26 2a2cA1 GLN 314 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 2a2cA1 GLN 314 HE22 0.03 -0.07 0.02 -0.04 7.69 7.63 2a2cA1 ILE 315 H 0.02 0.22 0.01 -0.55 8.25 7.95 2a2cA1 ILE 315 HA 0.02 0.23 1.02 -0.75 4.18 4.69 2a2cA1 ILE 315 HB -0.01 0.02 0.17 -0.04 1.89 2.02 2a2cA1 ILE 315 HG12 0.06 0.10 -0.13 -0.04 1.49 1.48 2a2cA1 ILE 315 HG13 0.04 -0.06 -0.28 -0.04 1.21 0.87 2a2cA1 ILE 315 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.68 2a2cA1 ILE 315 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 2a2cA1 LEU 316 H 0.01 0.68 0.19 -0.55 8.37 8.70 2a2cA1 LEU 316 HA 0.02 0.03 0.49 -0.75 4.35 4.15 2a2cA1 LEU 316 HB2 0.04 0.12 -0.05 -0.04 1.64 1.71 2a2cA1 LEU 316 HB3 0.06 -0.10 -0.16 -0.04 1.64 1.39 2a2cA1 LEU 316 HG 0.00 0.05 -0.07 -0.04 1.64 1.58 2a2cA1 LEU 316 HD13 0.15 0.04 -0.09 -0.04 0.93 0.99 2a2cA1 LEU 316 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 2a2cA1 SER 317 H 0.03 0.02 0.12 -0.55 8.46 8.08 2a2cA1 SER 317 HA 0.01 0.29 0.55 -0.75 4.49 4.59 2a2cA1 SER 317 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 2a2cA1 SER 317 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 2a2cA1 PRO 318 HA 0.01 0.11 0.43 -0.51 4.44 4.48 2a2cA1 PRO 318 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 2a2cA1 PRO 318 HB3 0.01 0.06 0.14 -0.04 2.02 2.18 2a2cA1 PRO 318 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 2a2cA1 PRO 318 HG3 0.01 0.11 0.13 -0.04 2.03 2.23 2a2cA1 PRO 318 HD2 0.01 0.06 0.19 -0.04 3.68 3.91 2a2cA1 PRO 318 HD3 0.01 0.28 0.25 -0.04 3.65 4.15 2a2cA1 ASN 319 H 0.00 0.17 -0.16 -0.55 8.53 8.00 2a2cA1 ASN 319 HA -0.01 0.15 0.49 -0.75 4.76 4.63 2a2cA1 ASN 319 HB2 -0.03 -0.03 0.11 -0.04 2.88 2.89 2a2cA1 ASN 319 HB3 -0.01 0.06 0.05 -0.04 2.79 2.84 2a2cA1 ASN 319 HD21 0.00 -0.08 0.03 -0.04 7.03 6.94 2a2cA1 ASN 319 HD22 -0.03 0.03 -0.14 -0.04 7.74 7.56 2a2cA1 THR 320 H 0.01 0.82 -0.69 -0.55 8.28 7.87 2a2cA1 THR 320 HA -0.02 0.17 1.01 -0.75 4.39 4.80 2a2cA1 THR 320 HB 0.05 -0.05 0.13 -0.04 4.32 4.41 2a2cA1 THR 320 HG23 -0.01 0.00 -0.33 -0.04 1.22 0.84 2a2cA1 GLN 321 H 0.02 0.47 0.07 -0.55 8.47 8.47 2a2cA1 GLN 321 HA 0.06 0.07 0.35 -0.75 4.36 4.09 2a2cA1 GLN 321 HB2 0.02 -0.08 0.01 -0.04 2.15 2.06 2a2cA1 GLN 321 HB3 0.03 0.12 0.13 -0.04 2.02 2.26 2a2cA1 GLN 321 HG2 0.02 0.08 0.06 -0.04 2.40 2.52 2a2cA1 GLN 321 HG3 0.01 0.09 0.22 -0.04 2.39 2.67 2a2cA1 GLN 321 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 2a2cA1 GLN 321 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 2a2cA1 ASP 322 H 0.00 0.08 -0.48 -0.55 8.40 7.46 2a2cA1 ASP 322 HA 0.02 0.24 0.94 -0.75 4.63 5.08 2a2cA1 ASP 322 HB2 -0.02 -0.00 -0.00 -0.04 2.71 2.65 2a2cA1 ASP 322 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.73 2a2cA1 VAL 323 H 0.01 0.49 -0.21 -0.55 8.24 7.99 2a2cA1 VAL 323 HA -0.15 -0.00 0.56 -0.75 4.13 3.78 2a2cA1 VAL 323 HB -0.20 0.07 0.08 -0.04 2.12 2.03 2a2cA1 VAL 323 HG13 -0.77 -0.05 -0.09 -0.04 0.97 0.02 2a2cA1 VAL 323 HG23 -0.11 -0.00 0.10 -0.04 0.95 0.89 2a2cA1 LEU 324 H -0.19 0.06 0.23 -0.55 8.37 7.93 2a2cA1 LEU 324 HA 0.03 0.23 1.04 -0.75 4.35 4.89 2a2cA1 LEU 324 HB2 -0.06 -0.02 0.07 -0.04 1.64 1.60 2a2cA1 LEU 324 HB3 -0.00 -0.06 0.12 -0.04 1.64 1.66 2a2cA1 LEU 324 HG -0.04 0.22 -0.07 -0.04 1.64 1.72 2a2cA1 LEU 324 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2a2cA1 LEU 324 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 2a2cA1 ILE 325 H -0.34 0.06 0.09 -0.55 8.25 7.51 2a2cA1 ILE 325 HA -0.03 0.27 0.93 -0.75 4.18 4.61 2a2cA1 ILE 325 HB -0.13 -0.04 0.17 -0.04 1.89 1.85 2a2cA1 ILE 325 HG12 -0.02 0.05 -0.04 -0.04 1.49 1.44 2a2cA1 ILE 325 HG13 -0.05 -0.06 -0.40 -0.04 1.21 0.66 2a2cA1 ILE 325 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2a2cA1 ILE 325 HD13 -0.05 -0.00 -0.00 -0.04 0.88 0.79 2a2cA1 PHE 326 H 0.20 0.75 0.23 -0.55 8.34 8.96 2a2cA1 PHE 326 HA 0.01 0.15 0.92 -0.75 4.62 4.95 2a2cA1 PHE 326 HB2 0.06 -0.01 0.07 -0.04 3.15 3.22 2a2cA1 PHE 326 HB3 -0.02 -0.01 -0.04 -0.04 3.06 2.95 2a2cA1 PHE 326 HD2 0.01 0.03 -0.25 -0.04 7.28 7.02 2a2cA1 PHE 326 HE2 -0.01 0.03 -0.15 -0.04 7.38 7.21 2a2cA1 PHE 326 HZ -0.01 0.11 -0.10 -0.04 7.32 7.28 2a2cA1 LYS 327 H 0.06 0.25 0.04 -0.55 8.42 8.22 2a2cA1 LYS 327 HA 0.15 0.16 0.69 -0.75 4.32 4.57 2a2cA1 LYS 327 HB2 0.01 0.05 0.18 -0.04 1.87 2.07 2a2cA1 LYS 327 HB3 0.07 -0.02 0.16 -0.04 1.79 1.96 2a2cA1 LYS 327 HG2 0.06 -0.00 -0.09 -0.04 1.46 1.39 2a2cA1 LYS 327 HG3 0.01 0.03 -0.05 -0.04 1.46 1.40 2a2cA1 LYS 327 HD2 0.01 0.07 0.01 -0.04 1.69 1.74 2a2cA1 LYS 327 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 2a2cA1 LYS 327 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 2a2cA1 LYS 327 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2a2cA1 LEU 328 H 0.17 0.39 -0.09 -0.55 8.37 8.29 2a2cA1 LEU 328 HA 0.02 0.07 0.29 -0.75 4.35 3.98 2a2cA1 LEU 328 HB2 -0.15 0.07 0.02 -0.04 1.64 1.54 2a2cA1 LEU 328 HB3 -0.15 -0.00 -0.00 -0.04 1.64 1.44 2a2cA1 LEU 328 HG -0.09 0.07 0.02 -0.04 1.64 1.60 2a2cA1 LEU 328 HD13 -0.83 0.02 -0.11 -0.04 0.93 -0.04 2a2cA1 LEU 328 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 2a2cA1 TYR 329 H 0.27 0.24 -0.11 -0.55 8.29 8.14 2a2cA1 TYR 329 HA 0.05 0.08 0.36 -0.75 4.56 4.29 2a2cA1 TYR 329 HB2 0.10 0.23 -0.26 -0.04 3.06 3.08 2a2cA1 TYR 329 HB3 0.09 0.01 0.04 -0.04 2.98 3.08 2a2cA1 TYR 329 HD2 0.05 0.13 -0.11 -0.04 7.15 7.19 2a2cA1 TYR 329 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 2a2cA1 GLN 330 H 0.23 0.14 -0.18 -0.55 8.47 8.12 2a2cA1 GLN 330 HA -0.02 0.02 0.36 -0.75 4.36 3.97 2a2cA1 GLN 330 HB2 0.08 0.03 0.12 -0.04 2.15 2.34 2a2cA1 GLN 330 HB3 0.07 0.18 0.14 -0.04 2.02 2.37 2a2cA1 GLN 330 HG2 0.12 0.07 0.09 -0.04 2.40 2.64 2a2cA1 GLN 330 HG3 0.24 -0.04 0.05 -0.04 2.39 2.60 2a2cA1 GLN 330 HE21 0.15 0.70 0.17 -0.04 6.97 7.95 2a2cA1 GLN 330 HE22 0.19 -0.08 0.03 -0.04 7.69 7.80 2a2cA1 ARG 331 H 0.05 0.44 -0.21 -0.55 8.46 8.19 2a2cA1 ARG 331 HA 0.27 0.04 0.38 -0.75 4.34 4.28 2a2cA1 ARG 331 HB2 0.04 0.11 0.05 -0.04 1.90 2.06 2a2cA1 ARG 331 HB3 0.17 -0.06 -0.06 -0.04 1.80 1.81 2a2cA1 ARG 331 HG2 -0.10 -0.06 0.00 -0.04 1.67 1.47 2a2cA1 ARG 331 HG3 -0.46 -0.03 0.06 -0.04 1.67 1.20 2a2cA1 ARG 331 HD2 -0.30 0.03 -0.00 -0.04 3.22 2.90 2a2cA1 ARG 331 HD3 -0.05 -0.01 0.04 -0.04 3.22 3.16 2a2cA1 ALA 332 H 0.01 0.60 -0.10 -0.55 8.40 8.36 2a2cA1 ALA 332 HA -0.15 -0.04 0.43 -0.75 4.34 3.82 2a2cA1 ALA 332 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 2a2cA1 LYS 333 H -0.14 0.68 -0.15 -0.55 8.42 8.26 2a2cA1 LYS 333 HA -0.04 -0.02 0.35 -0.75 4.32 3.86 2a2cA1 LYS 333 HB2 -0.19 0.09 0.09 -0.04 1.87 1.83 2a2cA1 LYS 333 HB3 -0.11 -0.08 -0.01 -0.04 1.79 1.54 2a2cA1 LYS 333 HG2 -0.68 0.19 0.01 -0.04 1.46 0.94 2a2cA1 LYS 333 HG3 -0.77 -0.02 -0.06 -0.04 1.46 0.56 2a2cA1 LYS 333 HD2 -0.11 -0.07 0.01 -0.04 1.69 1.47 2a2cA1 LYS 333 HD3 -0.12 -0.06 -0.01 -0.04 1.68 1.45 2a2cA1 LYS 333 HE2 -0.04 0.11 0.00 -0.04 2.99 3.03 2a2cA1 LYS 333 HE3 -0.37 0.06 -0.10 -0.04 2.99 2.53 2a2cA1 HIS 334 H 0.09 0.65 -0.18 -0.55 8.41 8.42 2a2cA1 HIS 334 HA -0.05 -0.04 0.39 -0.75 4.63 4.17 2a2cA1 HIS 334 HB2 0.06 -0.03 -0.01 -0.04 3.26 3.24 2a2cA1 HIS 334 HB3 0.13 0.17 0.12 -0.04 3.20 3.58 2a2cA1 HIS 334 HD2 -0.73 0.06 -0.13 -0.04 6.97 6.13 2a2cA1 HIS 334 HE1 -0.14 -0.06 -0.03 -0.04 7.75 7.47 2a2cA1 VAL 335 H -0.08 0.67 -0.15 -0.55 8.24 8.13 2a2cA1 VAL 335 HA -0.44 -0.01 0.35 -0.75 4.13 3.27 2a2cA1 VAL 335 HB -0.32 0.09 0.18 -0.04 2.12 2.03 2a2cA1 VAL 335 HG13 -0.20 -0.05 -0.12 -0.04 0.97 0.56 2a2cA1 VAL 335 HG23 -0.03 0.05 0.06 -0.04 0.95 0.99 2a2cA1 TYR 336 H -0.23 0.78 -0.03 -0.55 8.29 8.26 2a2cA1 TYR 336 HA -0.34 -0.01 0.41 -0.75 4.56 3.87 2a2cA1 TYR 336 HB2 -0.10 0.11 0.04 -0.04 3.06 3.06 2a2cA1 TYR 336 HB3 -0.12 -0.05 -0.01 -0.04 2.98 2.76 2a2cA1 TYR 336 HD2 -0.06 0.00 -0.11 -0.04 7.15 6.93 2a2cA1 TYR 336 HE2 0.15 0.03 -0.12 -0.04 6.85 6.87 2a2cA1 SER 337 H -0.09 0.55 -0.19 -0.55 8.46 8.18 2a2cA1 SER 337 HA -0.07 -0.02 0.46 -0.75 4.49 4.11 2a2cA1 SER 337 HB2 -0.06 -0.07 0.06 -0.04 3.95 3.83 2a2cA1 SER 337 HB3 -0.05 0.03 0.10 -0.04 3.93 3.97 2a2cA1 GLU 338 H -0.37 0.80 -0.10 -0.55 8.60 8.39 2a2cA1 GLU 338 HA -0.18 -0.02 0.50 -0.75 4.29 3.84 2a2cA1 GLU 338 HB2 -0.72 0.05 0.10 -0.04 2.09 1.48 2a2cA1 GLU 338 HB3 -0.55 0.14 0.09 -0.04 1.99 1.62 2a2cA1 GLU 338 HG2 -0.18 0.14 -0.06 -0.04 2.34 2.19 2a2cA1 GLU 338 HG3 -0.16 -0.06 -0.12 -0.04 2.34 1.95 2a2cA1 ALA 339 H -0.33 0.81 -0.07 -0.55 8.40 8.26 2a2cA1 ALA 339 HA -0.18 0.04 0.40 -0.75 4.34 3.84 2a2cA1 ALA 339 HB3 -0.69 0.02 0.07 -0.04 1.41 0.77 2a2cA1 ALA 340 H -0.16 0.42 -0.37 -0.55 8.40 7.75 2a2cA1 ALA 340 HA -0.06 0.00 0.52 -0.75 4.34 4.04 2a2cA1 ALA 340 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 2a2cA1 ARG 341 H -0.08 0.51 -0.11 -0.55 8.46 8.24 2a2cA1 ARG 341 HA 0.01 -0.01 0.40 -0.75 4.34 4.00 2a2cA1 ARG 341 HB2 -0.04 0.09 0.17 -0.04 1.90 2.08 2a2cA1 ARG 341 HB3 0.03 -0.06 0.00 -0.04 1.80 1.73 2a2cA1 ARG 341 HG2 0.00 -0.06 0.04 -0.04 1.67 1.62 2a2cA1 ARG 341 HG3 -0.04 0.21 0.06 -0.04 1.67 1.86 2a2cA1 ARG 341 HD2 0.02 0.09 0.04 -0.04 3.22 3.33 2a2cA1 ARG 341 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 2a2cA1 VAL 342 H -0.05 0.49 -0.29 -0.55 8.24 7.84 2a2cA1 VAL 342 HA -0.00 -0.01 0.32 -0.75 4.13 3.68 2a2cA1 VAL 342 HB -0.03 0.18 0.07 -0.04 2.12 2.30 2a2cA1 VAL 342 HG13 -0.03 -0.00 -0.35 -0.04 0.97 0.55 2a2cA1 VAL 342 HG23 -0.07 0.08 -0.09 -0.04 0.95 0.83 2a2cA1 LEU 343 H -0.01 0.39 -0.23 -0.55 8.37 7.97 2a2cA1 LEU 343 HA 0.03 0.04 0.39 -0.75 4.35 4.06 2a2cA1 LEU 343 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 2a2cA1 LEU 343 HB3 0.01 -0.04 0.05 -0.04 1.64 1.63 2a2cA1 LEU 343 HG -0.00 0.24 0.11 -0.04 1.64 1.94 2a2cA1 LEU 343 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 2a2cA1 LEU 343 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 2a2cA1 GLN 344 H 0.03 0.65 -0.07 -0.55 8.47 8.53 2a2cA1 GLN 344 HA 0.02 -0.00 0.40 -0.75 4.36 4.02 2a2cA1 GLN 344 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 2a2cA1 GLN 344 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 2a2cA1 GLN 344 HG2 0.00 0.00 -0.05 -0.04 2.40 2.32 2a2cA1 GLN 344 HG3 -0.00 -0.03 -0.20 -0.04 2.39 2.11 2a2cA1 GLN 344 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.90 2a2cA1 GLN 344 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 2a2cA1 PHE 345 H 0.19 0.67 -0.18 -0.55 8.34 8.46 2a2cA1 PHE 345 HA 0.00 -0.05 0.38 -0.75 4.62 4.20 2a2cA1 PHE 345 HB2 -0.00 0.06 0.10 -0.04 3.15 3.27 2a2cA1 PHE 345 HB3 -0.01 0.14 0.10 -0.04 3.06 3.25 2a2cA1 PHE 345 HD2 0.02 0.03 -0.26 -0.04 7.28 7.02 2a2cA1 PHE 345 HE2 0.07 0.02 -0.11 -0.04 7.38 7.32 2a2cA1 PHE 345 HZ 0.22 -0.01 -0.09 -0.04 7.32 7.40 2a2cA1 LYS 346 H 0.19 0.56 -0.25 -0.55 8.42 8.36 2a2cA1 LYS 346 HA 0.18 0.01 0.38 -0.75 4.32 4.14 2a2cA1 LYS 346 HB2 0.09 0.03 0.06 -0.04 1.87 2.00 2a2cA1 LYS 346 HB3 0.06 0.13 0.14 -0.04 1.79 2.08 2a2cA1 LYS 346 HG2 0.04 -0.02 -0.22 -0.04 1.46 1.21 2a2cA1 LYS 346 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.45 2a2cA1 LYS 346 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 2a2cA1 LYS 346 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2a2cA1 LYS 346 HE2 0.01 0.04 -0.06 -0.04 2.99 2.95 2a2cA1 LYS 346 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2a2cA1 LYS 347 H 0.04 0.54 -0.08 -0.55 8.42 8.36 2a2cA1 LYS 347 HA 0.00 0.01 0.39 -0.75 4.32 3.97 2a2cA1 LYS 347 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 2a2cA1 LYS 347 HB3 -0.00 0.08 0.18 -0.04 1.79 2.01 2a2cA1 LYS 347 HG2 -0.01 -0.03 -0.18 -0.04 1.46 1.20 2a2cA1 LYS 347 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.44 2a2cA1 LYS 347 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2a2cA1 LYS 347 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 2a2cA1 LYS 347 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2a2cA1 LYS 347 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2a2cA1 ILE 348 H -0.04 0.71 -0.10 -0.55 8.25 8.27 2a2cA1 ILE 348 HA -0.06 -0.04 0.44 -0.75 4.18 3.76 2a2cA1 ILE 348 HB -0.21 0.13 0.12 -0.04 1.89 1.89 2a2cA1 ILE 348 HG12 -0.06 -0.08 -0.01 -0.04 1.49 1.30 2a2cA1 ILE 348 HG13 -0.05 0.10 0.04 -0.04 1.21 1.26 2a2cA1 ILE 348 HG23 -0.15 -0.03 -0.09 -0.04 0.93 0.61 2a2cA1 ILE 348 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.58 2a2cA1 CYS 349 H -0.09 0.61 -0.14 -0.55 8.50 8.33 2a2cA1 CYS 349 HA -0.08 -0.06 0.39 -0.75 4.58 4.07 2a2cA1 CYS 349 HB2 0.04 0.09 0.15 -0.04 2.97 3.21 2a2cA1 CYS 349 HB3 0.03 0.17 0.06 -0.04 2.97 3.19 2a2cA1 GLU 350 H -0.01 0.41 -0.30 -0.55 8.60 8.16 2a2cA1 GLU 350 HA -0.00 0.05 0.58 -0.75 4.29 4.17 2a2cA1 GLU 350 HB2 -0.00 0.11 0.21 -0.04 2.09 2.37 2a2cA1 GLU 350 HB3 -0.00 -0.07 -0.01 -0.04 1.99 1.87 2a2cA1 GLU 350 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 2a2cA1 GLU 350 HG3 0.02 0.11 0.04 -0.04 2.34 2.46 2a2cA1 GLU 351 H -0.02 0.54 0.07 -0.55 8.60 8.64 2a2cA1 GLU 351 HA -0.01 0.06 0.59 -0.75 4.29 4.17 2a2cA1 GLU 351 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 2a2cA1 GLU 351 HB3 -0.02 -0.10 0.01 -0.04 1.99 1.84 2a2cA1 GLU 351 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 2a2cA1 GLU 351 HG3 -0.01 0.07 0.04 -0.04 2.34 2.40 2a2cA1 ALA 352 H -0.03 0.46 -0.27 -0.55 8.40 8.02 2a2cA1 ALA 352 HA -0.04 0.02 0.34 -0.75 4.34 3.90 2a2cA1 ALA 352 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 2a2cA1 PRO 353 HA -0.02 0.16 0.36 -0.51 4.44 4.42 2a2cA1 PRO 353 HB2 -0.03 -0.23 -0.03 -0.04 2.28 1.94 2a2cA1 PRO 353 HB3 -0.03 0.09 0.07 -0.04 2.02 2.11 2a2cA1 PRO 353 HG2 -0.05 -0.10 -0.16 -0.04 2.03 1.68 2a2cA1 PRO 353 HG3 -0.04 0.06 -0.03 -0.04 2.03 1.98 2a2cA1 PRO 353 HD2 -0.06 0.13 0.12 -0.04 3.68 3.83 2a2cA1 PRO 353 HD3 -0.04 0.13 -0.02 -0.04 3.65 3.67 2a2cA1 GLU 354 H -0.02 0.14 0.18 -0.55 8.60 8.35 2a2cA1 GLU 354 HA -0.02 0.19 0.45 -0.75 4.29 4.16 2a2cA1 GLU 354 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 2a2cA1 GLU 354 HB3 -0.02 0.01 0.20 -0.04 1.99 2.15 2a2cA1 GLU 354 HG2 -0.02 -0.16 0.01 -0.04 2.34 2.12 2a2cA1 GLU 354 HG3 -0.02 0.00 -0.39 -0.04 2.34 1.89 2a2cA1 ASN 355 H -0.03 0.10 -0.13 -0.55 8.53 7.93 2a2cA1 ASN 355 HA -0.03 0.14 0.53 -0.75 4.76 4.65 2a2cA1 ASN 355 HB2 -0.03 -0.02 0.14 -0.04 2.88 2.93 2a2cA1 ASN 355 HB3 -0.02 0.06 0.07 -0.04 2.79 2.85 2a2cA1 ASN 355 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.97 2a2cA1 ASN 355 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.68 2a2cA1 MET 356 H -0.04 0.51 -1.08 -0.55 8.47 7.31 2a2cA1 MET 356 HA -0.07 -0.01 0.18 -0.75 4.52 3.86 2a2cA1 MET 356 HB2 -0.10 0.01 -0.04 -0.04 2.15 1.98 2a2cA1 MET 356 HB3 -0.06 0.23 -0.06 -0.04 2.03 2.09 2a2cA1 MET 356 HG2 -0.05 -0.00 0.02 -0.04 2.63 2.55 2a2cA1 MET 356 HG3 -0.07 -0.07 -0.20 -0.04 2.56 2.18 2a2cA1 MET 356 HE3 -0.07 0.05 -0.03 -0.04 2.10 2.00 2a2cA1 VAL 357 H -0.06 0.20 -0.13 -0.55 8.24 7.70 2a2cA1 VAL 357 HA -0.09 0.06 0.37 -0.75 4.13 3.72 2a2cA1 VAL 357 HB -0.06 0.02 0.06 -0.04 2.12 2.09 2a2cA1 VAL 357 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 2a2cA1 VAL 357 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 2a2cA1 GLN 358 H -0.05 0.13 -0.29 -0.55 8.47 7.71 2a2cA1 GLN 358 HA -0.04 0.08 0.36 -0.75 4.36 4.01 2a2cA1 GLN 358 HB2 -0.03 -0.04 0.10 -0.04 2.15 2.14 2a2cA1 GLN 358 HB3 -0.03 0.13 0.13 -0.04 2.02 2.20 2a2cA1 GLN 358 HG2 -0.02 -0.01 -0.19 -0.04 2.40 2.13 2a2cA1 GLN 358 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 2a2cA1 GLN 358 HE21 -0.02 0.00 0.00 -0.04 6.97 6.92 2a2cA1 GLN 358 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.61 2a2cA1 LEU 359 H -0.06 0.52 -0.09 -0.55 8.37 8.19 2a2cA1 LEU 359 HA -0.03 0.03 0.43 -0.75 4.35 4.02 2a2cA1 LEU 359 HB2 -0.09 0.08 0.07 -0.04 1.64 1.66 2a2cA1 LEU 359 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 2a2cA1 LEU 359 HG -0.04 0.15 -0.03 -0.04 1.64 1.67 2a2cA1 LEU 359 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 2a2cA1 LEU 359 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2a2cA1 LEU 360 H -0.12 0.76 -0.05 -0.55 8.37 8.41 2a2cA1 LEU 360 HA -0.21 -0.01 0.41 -0.75 4.35 3.79 2a2cA1 LEU 360 HB2 -0.13 0.06 0.09 -0.04 1.64 1.62 2a2cA1 LEU 360 HB3 -0.24 -0.04 -0.01 -0.04 1.64 1.31 2a2cA1 LEU 360 HG -0.28 0.14 0.01 -0.04 1.64 1.46 2a2cA1 LEU 360 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.52 2a2cA1 LEU 360 HD23 -1.29 -0.01 0.00 -0.04 0.89 -0.45 2a2cA1 GLY 361 H -0.04 0.67 -0.21 -0.55 8.43 8.31 2a2cA1 GLY 361 HA2 0.04 -0.12 0.27 -0.51 4.01 3.69 2a2cA1 GLY 361 HA3 -0.01 0.21 0.08 -0.51 4.01 3.78 2a2cA1 GLU 362 H -0.00 0.53 -0.16 -0.55 8.60 8.42 2a2cA1 GLU 362 HA 0.02 0.04 0.42 -0.75 4.29 4.01 2a2cA1 GLU 362 HB2 0.00 0.21 0.20 -0.04 2.09 2.46 2a2cA1 GLU 362 HB3 0.01 -0.09 -0.07 -0.04 1.99 1.80 2a2cA1 GLU 362 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 2a2cA1 GLU 362 HG3 -0.01 0.14 0.08 -0.04 2.34 2.51 2a2cA1 LEU 363 H 0.05 0.48 -0.21 -0.55 8.37 8.14 2a2cA1 LEU 363 HA 0.06 -0.01 0.48 -0.75 4.35 4.12 2a2cA1 LEU 363 HB2 0.20 0.19 0.18 -0.04 1.64 2.18 2a2cA1 LEU 363 HB3 0.17 -0.06 0.04 -0.04 1.64 1.75 2a2cA1 LEU 363 HG 0.02 0.15 0.03 -0.04 1.64 1.81 2a2cA1 LEU 363 HD13 0.05 0.00 -0.10 -0.04 0.93 0.85 2a2cA1 LEU 363 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 2a2cA1 MET 364 H 0.14 0.53 -0.13 -0.55 8.47 8.46 2a2cA1 MET 364 HA 0.09 -0.01 0.35 -0.75 4.52 4.19 2a2cA1 MET 364 HB2 0.09 0.08 0.15 -0.04 2.15 2.43 2a2cA1 MET 364 HB3 0.09 -0.05 -0.09 -0.04 2.03 1.94 2a2cA1 MET 364 HG2 0.12 0.11 -0.01 -0.04 2.63 2.82 2a2cA1 MET 364 HG3 0.29 0.10 0.02 -0.04 2.56 2.93 2a2cA1 MET 364 HE3 0.19 0.01 -0.24 -0.04 2.10 2.01 2a2cA1 ASN 365 H 0.06 0.61 -0.04 -0.55 8.53 8.61 2a2cA1 ASN 365 HA 0.07 0.11 0.57 -0.75 4.76 4.76 2a2cA1 ASN 365 HB2 0.03 0.08 0.20 -0.04 2.88 3.16 2a2cA1 ASN 365 HB3 0.04 -0.06 0.09 -0.04 2.79 2.82 2a2cA1 ASN 365 HD21 0.00 0.22 0.02 -0.04 7.03 7.24 2a2cA1 ASN 365 HD22 0.01 -0.09 0.02 -0.04 7.74 7.64 2a2cA1 GLN 366 H 0.05 0.69 -0.12 -0.55 8.47 8.55 2a2cA1 GLN 366 HA 0.04 -0.00 0.47 -0.75 4.36 4.11 2a2cA1 GLN 366 HB2 0.03 0.14 0.23 -0.04 2.15 2.52 2a2cA1 GLN 366 HB3 0.02 -0.08 0.01 -0.04 2.02 1.93 2a2cA1 GLN 366 HG2 0.03 0.11 0.10 -0.04 2.40 2.59 2a2cA1 GLN 366 HG3 0.02 -0.05 0.00 -0.04 2.39 2.32 2a2cA1 GLN 366 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2a2cA1 GLN 366 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2a2cA1 SER 367 H 0.06 0.59 -0.19 -0.55 8.46 8.37 2a2cA1 SER 367 HA 0.04 -0.03 0.46 -0.75 4.49 4.20 2a2cA1 SER 367 HB2 0.02 -0.02 0.14 -0.04 3.95 4.05 2a2cA1 SER 367 HB3 0.05 0.24 0.26 -0.04 3.93 4.44 2a2cA1 HIS 368 H 0.13 0.72 0.03 -0.55 8.41 8.75 2a2cA1 HIS 368 HA -0.01 -0.07 0.46 -0.75 4.63 4.25 2a2cA1 HIS 368 HB2 0.00 0.06 0.37 -0.04 3.26 3.66 2a2cA1 HIS 368 HB3 0.00 0.18 0.29 -0.04 3.20 3.63 2a2cA1 HIS 368 HD2 -0.01 0.07 -0.12 -0.04 6.97 6.87 2a2cA1 HIS 368 HE1 -0.04 -0.06 -0.05 -0.04 7.75 7.56 2a2cA1 MET 369 H 0.08 0.65 -0.09 -0.55 8.47 8.57 2a2cA1 MET 369 HA -0.05 -0.03 0.48 -0.75 4.52 4.16 2a2cA1 MET 369 HB2 0.03 0.11 0.16 -0.04 2.15 2.41 2a2cA1 MET 369 HB3 0.02 -0.05 0.06 -0.04 2.03 2.02 2a2cA1 MET 369 HG2 0.08 -0.07 0.04 -0.04 2.63 2.64 2a2cA1 MET 369 HG3 0.09 0.20 0.11 -0.04 2.56 2.93 2a2cA1 MET 369 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 2a2cA1 SER 370 H 0.02 0.61 -0.14 -0.55 8.46 8.41 2a2cA1 SER 370 HA 0.05 0.00 0.50 -0.75 4.49 4.28 2a2cA1 SER 370 HB2 0.07 0.09 0.14 -0.04 3.95 4.21 2a2cA1 SER 370 HB3 0.18 0.06 0.18 -0.04 3.93 4.32 2a2cA1 CYS 371 H -0.08 0.72 -0.04 -0.55 8.50 8.56 2a2cA1 CYS 371 HA -0.40 -0.01 0.39 -0.75 4.58 3.81 2a2cA1 CYS 371 HB2 -0.27 0.15 0.20 -0.04 2.97 3.02 2a2cA1 CYS 371 HB3 -0.26 -0.08 -0.11 -0.04 2.97 2.48 2a2cA1 ARG 372 H -0.31 0.84 -0.04 -0.55 8.46 8.40 2a2cA1 ARG 372 HA -0.21 -0.18 0.44 -0.75 4.34 3.64 2a2cA1 ARG 372 HB2 -0.43 -0.01 0.11 -0.04 1.90 1.52 2a2cA1 ARG 372 HB3 -0.16 0.10 0.18 -0.04 1.80 1.89 2a2cA1 ARG 372 HG2 -0.05 0.06 -0.24 -0.04 1.67 1.39 2a2cA1 ARG 372 HG3 -0.06 -0.13 -0.00 -0.04 1.67 1.43 2a2cA1 ARG 372 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 2a2cA1 ARG 372 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.19 2a2cA1 ASP 373 H -0.07 0.74 -0.01 -0.55 8.40 8.51 2a2cA1 ASP 373 HA -0.02 0.16 0.80 -0.75 4.63 4.81 2a2cA1 ASP 373 HB2 0.00 0.08 0.10 -0.04 2.71 2.85 2a2cA1 ASP 373 HB3 0.01 -0.03 0.01 -0.04 2.70 2.66 2a2cA1 MET 374 H -0.01 0.47 0.15 -0.55 8.47 8.53 2a2cA1 MET 374 HA 0.04 0.15 0.88 -0.75 4.52 4.85 2a2cA1 MET 374 HB2 0.10 0.02 0.18 -0.04 2.15 2.41 2a2cA1 MET 374 HB3 0.08 0.07 0.11 -0.04 2.03 2.24 2a2cA1 MET 374 HG2 0.04 -0.08 -0.15 -0.04 2.63 2.41 2a2cA1 MET 374 HG3 0.05 -0.02 -0.02 -0.04 2.56 2.53 2a2cA1 MET 374 HE3 0.07 0.01 -0.00 -0.04 2.10 2.13 2a2cA1 TYR 375 H -0.07 0.45 0.20 -0.55 8.29 8.32 2a2cA1 TYR 375 HA -0.16 0.13 0.60 -0.75 4.56 4.38 2a2cA1 TYR 375 HB2 -0.90 -0.04 0.04 -0.04 3.06 2.12 2a2cA1 TYR 375 HB3 -0.52 -0.01 -0.04 -0.04 2.98 2.36 2a2cA1 TYR 375 HD2 -0.45 0.01 -0.04 -0.04 7.15 6.63 2a2cA1 TYR 375 HE2 -0.40 -0.04 0.03 -0.04 6.85 6.41 2a2cA1 GLU 376 H -0.08 0.02 -0.50 -0.55 8.60 7.49 2a2cA1 GLU 376 HA -0.09 0.19 0.34 -0.75 4.29 3.98 2a2cA1 GLU 376 HB2 -0.02 0.06 -0.18 -0.04 2.09 1.90 2a2cA1 GLU 376 HB3 0.04 -0.08 0.15 -0.04 1.99 2.05 2a2cA1 GLU 376 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2a2cA1 GLU 376 HG3 -0.02 0.02 -0.40 -0.04 2.34 1.90 2a2cA1 CYS 377 H -0.30 0.42 -0.05 -0.55 8.50 8.02 2a2cA1 CYS 377 HA -1.35 0.22 0.88 -0.75 4.58 3.58 2a2cA1 CYS 377 HB2 -2.02 0.06 0.19 -0.04 2.97 1.15 2a2cA1 CYS 377 HB3 -0.81 0.12 -0.17 -0.04 2.97 2.07 2a2cA1 SER 378 H -0.25 0.17 -0.01 -0.55 8.46 7.82 2a2cA1 SER 378 HA -0.19 0.13 0.89 -0.75 4.49 4.57 2a2cA1 SER 378 HB2 -0.26 0.02 -0.03 -0.04 3.95 3.64 2a2cA1 SER 378 HB3 -0.12 0.09 0.08 -0.04 3.93 3.94 2a2cA1 CYS 379 H 0.02 0.21 0.21 -0.55 8.50 8.39 2a2cA1 CYS 379 HA 0.05 0.25 0.41 -0.75 4.58 4.53 2a2cA1 CYS 379 HB2 0.09 0.10 0.11 -0.04 2.97 3.22 2a2cA1 CYS 379 HB3 0.10 0.15 -0.22 -0.04 2.97 2.96 2a2cA1 PRO 380 HA 0.05 0.09 0.42 -0.51 4.44 4.49 2a2cA1 PRO 380 HB2 0.05 0.06 0.06 -0.04 2.28 2.40 2a2cA1 PRO 380 HB3 0.04 0.08 0.09 -0.04 2.02 2.19 2a2cA1 PRO 380 HG2 0.05 0.10 0.09 -0.04 2.03 2.22 2a2cA1 PRO 380 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 2a2cA1 PRO 380 HD2 0.07 0.14 0.20 -0.04 3.68 4.05 2a2cA1 PRO 380 HD3 0.06 0.19 0.16 -0.04 3.65 4.02 2a2cA1 GLU 381 H 0.07 0.16 -0.13 -0.55 8.60 8.16 2a2cA1 GLU 381 HA 0.13 0.14 0.41 -0.75 4.29 4.22 2a2cA1 GLU 381 HB2 0.10 -0.09 0.01 -0.04 2.09 2.08 2a2cA1 GLU 381 HB3 0.20 0.16 0.02 -0.04 1.99 2.33 2a2cA1 GLU 381 HG2 0.08 0.12 0.01 -0.04 2.34 2.51 2a2cA1 GLU 381 HG3 0.07 0.03 0.02 -0.04 2.34 2.43 2a2cA1 LEU 382 H 0.06 0.05 -0.32 -0.55 8.37 7.62 2a2cA1 LEU 382 HA -0.01 0.13 0.38 -0.75 4.35 4.09 2a2cA1 LEU 382 HB2 0.07 -0.12 0.16 -0.04 1.64 1.71 2a2cA1 LEU 382 HB3 0.11 0.02 -0.06 -0.04 1.64 1.67 2a2cA1 LEU 382 HG 0.05 -0.09 -0.08 -0.04 1.64 1.48 2a2cA1 LEU 382 HD13 0.03 0.05 0.02 -0.04 0.93 0.98 2a2cA1 LEU 382 HD23 0.03 0.05 -0.23 -0.04 0.89 0.70 2a2cA1 ASP 383 H 0.07 0.58 -0.04 -0.55 8.40 8.47 2a2cA1 ASP 383 HA 0.09 0.02 0.41 -0.75 4.63 4.39 2a2cA1 ASP 383 HB2 0.06 0.09 0.13 -0.04 2.71 2.95 2a2cA1 ASP 383 HB3 0.07 0.01 0.02 -0.04 2.70 2.77 2a2cA1 GLN 384 H 0.04 0.60 -0.12 -0.55 8.47 8.46 2a2cA1 GLN 384 HA 0.02 0.02 0.44 -0.75 4.36 4.08 2a2cA1 GLN 384 HB2 0.05 -0.04 0.08 -0.04 2.15 2.20 2a2cA1 GLN 384 HB3 0.09 0.10 0.17 -0.04 2.02 2.34 2a2cA1 GLN 384 HG2 0.23 0.06 -0.30 -0.04 2.40 2.36 2a2cA1 GLN 384 HG3 0.10 -0.04 -0.07 -0.04 2.39 2.34 2a2cA1 GLN 384 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 2a2cA1 GLN 384 HE22 0.05 0.01 -0.02 -0.04 7.69 7.70 2a2cA1 LEU 385 H -0.06 0.50 -0.19 -0.55 8.37 8.06 2a2cA1 LEU 385 HA -0.23 0.05 0.41 -0.75 4.35 3.83 2a2cA1 LEU 385 HB2 -0.66 0.09 0.08 -0.04 1.64 1.11 2a2cA1 LEU 385 HB3 -0.22 0.03 0.11 -0.04 1.64 1.51 2a2cA1 LEU 385 HG -0.20 -0.05 -0.26 -0.04 1.64 1.08 2a2cA1 LEU 385 HD13 -0.58 -0.01 -0.07 -0.04 0.93 0.22 2a2cA1 LEU 385 HD23 -0.39 -0.01 -0.32 -0.04 0.89 0.13 2a2cA1 VAL 386 H -0.12 0.72 -0.15 -0.55 8.24 8.14 2a2cA1 VAL 386 HA -0.11 -0.03 0.35 -0.75 4.13 3.59 2a2cA1 VAL 386 HB -0.28 0.11 0.13 -0.04 2.12 2.03 2a2cA1 VAL 386 HG13 -0.35 -0.02 -0.17 -0.04 0.97 0.39 2a2cA1 VAL 386 HG23 -0.43 -0.03 -0.15 -0.04 0.95 0.30 2a2cA1 ASP 387 H -0.06 0.55 -0.22 -0.55 8.40 8.12 2a2cA1 ASP 387 HA -0.04 -0.00 0.36 -0.75 4.63 4.20 2a2cA1 ASP 387 HB2 -0.02 0.14 0.16 -0.04 2.71 2.95 2a2cA1 ASP 387 HB3 -0.03 -0.04 -0.00 -0.04 2.70 2.58 2a2cA1 ILE 388 H -0.02 0.48 -0.19 -0.55 8.25 7.97 2a2cA1 ILE 388 HA -0.06 0.00 0.38 -0.75 4.18 3.75 2a2cA1 ILE 388 HB 0.00 0.10 0.16 -0.04 1.89 2.11 2a2cA1 ILE 388 HG12 0.13 -0.03 -0.01 -0.04 1.49 1.53 2a2cA1 ILE 388 HG13 0.04 -0.00 0.02 -0.04 1.21 1.23 2a2cA1 ILE 388 HG23 0.26 -0.01 -0.17 -0.04 0.93 0.96 2a2cA1 ILE 388 HD13 0.15 -0.01 -0.15 -0.04 0.88 0.83 2a2cA1 CYS 389 H 0.01 0.66 -0.17 -0.55 8.50 8.46 2a2cA1 CYS 389 HA 0.16 0.01 0.29 -0.75 4.58 4.28 2a2cA1 CYS 389 HB2 0.09 0.12 0.07 -0.04 2.97 3.21 2a2cA1 CYS 389 HB3 0.35 -0.09 -0.10 -0.04 2.97 3.09 2a2cA1 ARG 390 H 0.03 0.51 -0.26 -0.55 8.46 8.19 2a2cA1 ARG 390 HA 0.05 0.14 0.43 -0.75 4.34 4.20 2a2cA1 ARG 390 HB2 -0.03 0.12 0.14 -0.04 1.90 2.09 2a2cA1 ARG 390 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 2a2cA1 ARG 390 HG2 0.01 -0.06 -0.14 -0.04 1.67 1.43 2a2cA1 ARG 390 HG3 -0.02 0.22 -0.01 -0.04 1.67 1.81 2a2cA1 ARG 390 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.10 2a2cA1 ARG 390 HD3 -0.01 0.06 -0.08 -0.04 3.22 3.15 2a2cA1 LYS 391 H -0.10 0.59 -0.12 -0.55 8.42 8.24 2a2cA1 LYS 391 HA -0.18 -0.04 0.33 -0.75 4.32 3.68 2a2cA1 LYS 391 HB2 -0.25 0.07 0.13 -0.04 1.87 1.78 2a2cA1 LYS 391 HB3 -0.62 0.19 0.17 -0.04 1.79 1.49 2a2cA1 LYS 391 HG2 -0.79 -0.01 -0.13 -0.04 1.46 0.50 2a2cA1 LYS 391 HG3 -0.32 -0.06 0.03 -0.04 1.46 1.07 2a2cA1 LYS 391 HD2 -0.27 -0.03 -0.03 -0.04 1.69 1.31 2a2cA1 LYS 391 HD3 -0.85 0.03 -0.03 -0.04 1.68 0.79 2a2cA1 LYS 391 HE2 -0.45 0.00 -0.06 -0.04 2.99 2.44 2a2cA1 LYS 391 HE3 -0.22 -0.03 -0.03 -0.04 2.99 2.67 2a2cA1 PHE 392 H -0.03 0.43 -0.46 -0.55 8.34 7.73 2a2cA1 PHE 392 HA 0.05 0.16 0.81 -0.75 4.62 4.88 2a2cA1 PHE 392 HB2 -0.12 0.04 0.06 -0.04 3.15 3.09 2a2cA1 PHE 392 HB3 0.01 -0.09 0.16 -0.04 3.06 3.10 2a2cA1 PHE 392 HD2 -0.06 0.06 -0.10 -0.04 7.28 7.14 2a2cA1 PHE 392 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.22 2a2cA1 PHE 392 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2a2cA1 GLY 393 H 0.12 0.66 -0.28 -0.55 8.43 8.38 2a2cA1 GLY 393 HA2 0.08 -0.04 0.28 -0.51 4.01 3.81 2a2cA1 GLY 393 HA3 0.19 0.21 1.18 -0.51 4.01 5.07 2a2cA1 ALA 394 H 0.23 0.59 0.03 -0.55 8.40 8.71 2a2cA1 ALA 394 HA -0.17 0.05 0.49 -0.75 4.34 3.95 2a2cA1 ALA 394 HB3 0.01 -0.01 -0.23 -0.04 1.41 1.15 2a2cA1 GLN 395 H -0.12 0.54 0.46 -0.55 8.47 8.81 2a2cA1 GLN 395 HA -0.04 0.08 0.51 -0.75 4.36 4.16 2a2cA1 GLN 395 HB2 -0.10 0.04 0.13 -0.04 2.15 2.19 2a2cA1 GLN 395 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.88 2a2cA1 GLN 395 HG2 -0.06 0.08 0.06 -0.04 2.40 2.44 2a2cA1 GLN 395 HG3 -0.06 -0.15 -0.09 -0.04 2.39 2.05 2a2cA1 GLN 395 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 2a2cA1 GLN 395 HE22 -0.03 -0.07 0.01 -0.04 7.69 7.55 2a2cA1 GLY 396 H -0.07 0.25 0.12 -0.55 8.43 8.19 2a2cA1 GLY 396 HA2 0.01 0.22 0.72 -0.51 4.01 4.45 2a2cA1 GLY 396 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 2a2cA1 SER 397 H 0.01 0.27 0.09 -0.55 8.46 8.28 2a2cA1 SER 397 HA 0.00 0.32 0.81 -0.75 4.49 4.86 2a2cA1 SER 397 HB2 0.01 0.01 -0.22 -0.04 3.95 3.71 2a2cA1 SER 397 HB3 -0.04 0.02 -0.01 -0.04 3.93 3.85 2a2cA1 ARG 398 H -0.01 0.57 0.34 -0.55 8.46 8.81 2a2cA1 ARG 398 HA -0.21 0.05 0.69 -0.75 4.34 4.11 2a2cA1 ARG 398 HB2 0.18 -0.07 0.15 -0.04 1.90 2.12 2a2cA1 ARG 398 HB3 0.11 0.15 -0.08 -0.04 1.80 1.94 2a2cA1 ARG 398 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.63 2a2cA1 ARG 398 HG3 0.05 0.17 -0.20 -0.04 1.67 1.64 2a2cA1 ARG 398 HD2 0.06 -0.04 0.10 -0.04 3.22 3.30 2a2cA1 ARG 398 HD3 0.02 0.31 0.09 -0.04 3.22 3.60 2a2cA1 LEU 399 H 0.57 0.05 0.18 -0.55 8.37 8.62 2a2cA1 LEU 399 HA 0.05 0.17 0.69 -0.75 4.35 4.51 2a2cA1 LEU 399 HB2 0.03 0.13 0.10 -0.04 1.64 1.86 2a2cA1 LEU 399 HB3 0.14 -0.10 0.11 -0.04 1.64 1.75 2a2cA1 LEU 399 HG 0.09 -0.09 0.04 -0.04 1.64 1.64 2a2cA1 LEU 399 HD13 -0.03 -0.00 -0.49 -0.04 0.93 0.36 2a2cA1 LEU 399 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.59 2a2cA1 THR 400 H 0.02 0.63 0.30 -0.55 8.28 8.69 2a2cA1 THR 400 HA -0.00 0.17 0.84 -0.75 4.39 4.64 2a2cA1 THR 400 HB 0.00 0.07 -0.23 -0.04 4.32 4.12 2a2cA1 THR 400 HG23 0.01 0.02 -0.24 -0.04 1.22 0.96 2a2cA1 GLY 401 H -0.02 0.05 0.12 -0.55 8.43 8.03 2a2cA1 GLY 401 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.79 2a2cA1 GLY 401 HA3 0.03 0.10 0.70 -0.51 4.01 4.32 2a2cA1 ALA 402 H 0.10 -0.01 0.18 -0.55 8.40 8.13 2a2cA1 ALA 402 HA 0.02 0.03 0.30 -0.75 4.34 3.93 2a2cA1 ALA 402 HB3 0.55 -0.01 0.05 -0.04 1.41 1.95 2a2cA1 GLY 403 H 0.10 0.01 -0.23 -0.55 8.43 7.77 2a2cA1 GLY 403 HA2 -0.04 0.03 0.28 -0.51 4.01 3.77 2a2cA1 GLY 403 HA3 -0.32 0.41 0.87 -0.51 4.01 4.46 2a2cA1 TRP 404 H -0.37 0.62 0.11 -0.55 7.97 7.79 2a2cA1 TRP 404 HA -0.05 0.14 0.05 -0.75 4.62 4.00 2a2cA1 TRP 404 HB2 -0.13 0.08 -0.03 -0.04 3.23 3.11 2a2cA1 TRP 404 HB3 -0.28 -0.04 0.14 -0.04 3.23 3.00 2a2cA1 TRP 404 HD1 -0.19 0.03 0.02 -0.04 7.22 7.03 2a2cA1 TRP 404 HE1 -0.08 0.24 0.16 -0.04 10.20 10.48 2a2cA1 TRP 404 HE3 0.10 0.02 -0.48 -0.04 7.59 7.19 2a2cA1 TRP 404 HZ2 -0.13 0.14 0.00 -0.04 7.44 7.41 2a2cA1 TRP 404 HZ3 0.47 -0.17 -0.11 -0.04 7.13 7.27 2a2cA1 TRP 404 HH2 -0.06 -0.02 -0.09 -0.04 7.19 6.99 2a2cA1 GLY 405 H 0.08 0.14 -0.28 -0.55 8.43 7.82 2a2cA1 GLY 405 HA2 0.10 -0.12 0.17 -0.51 4.01 3.65 2a2cA1 GLY 405 HA3 0.13 0.27 0.59 -0.51 4.01 4.49 2a2cA1 GLY 406 H 0.10 0.53 0.26 -0.55 8.43 8.77 2a2cA1 GLY 406 HA2 0.09 -0.01 0.46 -0.51 4.01 4.03 2a2cA1 GLY 406 HA3 0.08 0.04 0.39 -0.51 4.01 4.01 2a2cA1 CYS 407 H 0.06 0.58 0.33 -0.55 8.50 8.93 2a2cA1 CYS 407 HA 0.04 0.06 0.81 -0.75 4.58 4.73 2a2cA1 CYS 407 HB2 0.03 -0.01 0.06 -0.04 2.97 3.01 2a2cA1 CYS 407 HB3 0.00 0.12 0.03 -0.04 2.97 3.09 2a2cA1 THR 408 H -0.01 0.53 0.37 -0.55 8.28 8.62 2a2cA1 THR 408 HA 0.00 0.15 0.98 -0.75 4.39 4.77 2a2cA1 THR 408 HB -0.03 0.02 -0.04 -0.04 4.32 4.22 2a2cA1 THR 408 HG23 -0.06 -0.03 -0.17 -0.04 1.22 0.92 2a2cA1 VAL 409 H 0.01 0.77 0.31 -0.55 8.24 8.78 2a2cA1 VAL 409 HA 0.02 0.27 0.94 -0.75 4.13 4.60 2a2cA1 VAL 409 HB 0.01 -0.08 -0.15 -0.04 2.12 1.86 2a2cA1 VAL 409 HG13 0.04 0.05 -0.06 -0.04 0.97 0.95 2a2cA1 VAL 409 HG23 0.14 -0.01 -0.18 -0.04 0.95 0.86 2a2cA1 SER 410 H 0.03 0.55 0.32 -0.55 8.46 8.82 2a2cA1 SER 410 HA -0.01 0.29 1.08 -0.75 4.49 5.09 2a2cA1 SER 410 HB2 -0.09 -0.02 0.05 -0.04 3.95 3.85 2a2cA1 SER 410 HB3 -0.17 0.03 -0.07 -0.04 3.93 3.67 2a2cA1 MET 411 H -0.13 0.65 0.29 -0.55 8.47 8.73 2a2cA1 MET 411 HA -0.72 0.20 0.83 -0.75 4.52 4.08 2a2cA1 MET 411 HB2 -0.33 0.03 -0.06 -0.04 2.15 1.74 2a2cA1 MET 411 HB3 -0.19 -0.10 0.17 -0.04 2.03 1.88 2a2cA1 MET 411 HG2 -0.33 -0.05 -0.27 -0.04 2.63 1.94 2a2cA1 MET 411 HG3 -0.91 0.05 -0.18 -0.04 2.56 1.48 2a2cA1 MET 411 HE3 -0.05 0.03 -0.07 -0.04 2.10 1.96 2a2cA1 VAL 412 H -0.40 0.99 0.28 -0.55 8.24 8.57 2a2cA1 VAL 412 HA -0.27 0.22 0.99 -0.75 4.13 4.31 2a2cA1 VAL 412 HB -0.38 0.03 0.06 -0.04 2.12 1.79 2a2cA1 VAL 412 HG13 -0.33 0.05 -0.26 -0.04 0.97 0.39 2a2cA1 VAL 412 HG23 -1.04 0.00 -0.33 -0.04 0.95 -0.46 2a2cA1 PRO 413 HA -0.10 0.12 0.58 -0.51 4.44 4.53 2a2cA1 PRO 413 HB2 -0.04 -0.11 0.06 -0.04 2.28 2.14 2a2cA1 PRO 413 HB3 -0.05 0.03 0.15 -0.04 2.02 2.11 2a2cA1 PRO 413 HG2 -0.04 0.11 0.14 -0.04 2.03 2.20 2a2cA1 PRO 413 HG3 -0.06 -0.00 0.11 -0.04 2.03 2.03 2a2cA1 PRO 413 HD2 -0.12 0.34 0.29 -0.04 3.68 4.16 2a2cA1 PRO 413 HD3 -0.13 0.08 0.28 -0.04 3.65 3.84 2a2cA1 ALA 414 H -0.06 0.71 0.45 -0.55 8.40 8.96 2a2cA1 ALA 414 HA -0.04 0.07 0.40 -0.75 4.34 4.01 2a2cA1 ALA 414 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2a2cA1 ASP 415 H -0.02 0.09 -0.09 -0.55 8.40 7.84 2a2cA1 ASP 415 HA -0.00 0.10 0.47 -0.75 4.63 4.44 2a2cA1 ASP 415 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 2a2cA1 ASP 415 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.76 2a2cA1 LYS 416 H -0.02 0.39 -0.44 -0.55 8.42 7.80 2a2cA1 LYS 416 HA 0.04 0.12 0.75 -0.75 4.32 4.48 2a2cA1 LYS 416 HB2 -0.00 0.08 0.04 -0.04 1.87 1.95 2a2cA1 LYS 416 HB3 0.09 0.07 0.17 -0.04 1.79 2.08 2a2cA1 LYS 416 HG2 0.01 -0.13 -0.11 -0.04 1.46 1.18 2a2cA1 LYS 416 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 2a2cA1 LYS 416 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.61 2a2cA1 LYS 416 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 2a2cA1 LYS 416 HE2 0.13 0.21 0.02 -0.04 2.99 3.31 2a2cA1 LYS 416 HE3 0.08 -0.07 0.08 -0.04 2.99 3.04 2a2cA1 LEU 417 H -0.00 0.40 -0.22 -0.55 8.37 8.00 2a2cA1 LEU 417 HA 0.04 -0.01 0.29 -0.75 4.35 3.91 2a2cA1 LEU 417 HB2 -0.04 0.04 0.05 -0.04 1.64 1.64 2a2cA1 LEU 417 HB3 -0.00 0.13 0.15 -0.04 1.64 1.87 2a2cA1 LEU 417 HG 0.04 -0.04 -0.29 -0.04 1.64 1.31 2a2cA1 LEU 417 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2a2cA1 LEU 417 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2a2cA1 PRO 418 HA 0.04 0.06 0.45 -0.51 4.44 4.48 2a2cA1 PRO 418 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 2a2cA1 PRO 418 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2a2cA1 PRO 418 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 2a2cA1 PRO 418 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 2a2cA1 PRO 418 HD2 0.03 0.18 -0.26 -0.04 3.68 3.58 2a2cA1 PRO 418 HD3 0.02 0.17 0.12 -0.04 3.65 3.92 2a2cA1 SER 419 H 0.05 0.22 -0.21 -0.55 8.46 7.98 2a2cA1 SER 419 HA 0.01 0.03 0.53 -0.75 4.49 4.30 2a2cA1 SER 419 HB2 0.04 -0.02 0.08 -0.04 3.95 4.00 2a2cA1 SER 419 HB3 0.04 -0.03 0.09 -0.04 3.93 3.99 2a2cA1 PHE 420 H 0.20 0.63 -0.08 -0.55 8.34 8.55 2a2cA1 PHE 420 HA 0.03 0.08 0.44 -0.75 4.62 4.42 2a2cA1 PHE 420 HB2 0.04 0.14 0.00 -0.04 3.15 3.29 2a2cA1 PHE 420 HB3 0.01 0.05 0.07 -0.04 3.06 3.15 2a2cA1 PHE 420 HD2 0.05 0.08 -0.29 -0.04 7.28 7.08 2a2cA1 PHE 420 HE2 0.02 0.03 -0.13 -0.04 7.38 7.26 2a2cA1 PHE 420 HZ 0.01 -0.04 -0.15 -0.04 7.32 7.10 2a2cA1 LEU 421 H 0.20 0.54 -0.13 -0.55 8.37 8.43 2a2cA1 LEU 421 HA -0.00 -0.00 0.35 -0.75 4.35 3.94 2a2cA1 LEU 421 HB2 0.04 0.13 0.13 -0.04 1.64 1.90 2a2cA1 LEU 421 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 2a2cA1 LEU 421 HG 0.24 0.12 0.07 -0.04 1.64 2.02 2a2cA1 LEU 421 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2a2cA1 LEU 421 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.87 2a2cA1 ALA 422 H -0.03 0.43 -0.16 -0.55 8.40 8.09 2a2cA1 ALA 422 HA -0.03 0.03 0.48 -0.75 4.34 4.07 2a2cA1 ALA 422 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2a2cA1 ASN 423 H -0.23 0.71 -0.06 -0.55 8.53 8.41 2a2cA1 ASN 423 HA -0.39 -0.00 0.43 -0.75 4.76 4.05 2a2cA1 ASN 423 HB2 -0.73 0.15 0.17 -0.04 2.88 2.43 2a2cA1 ASN 423 HB3 -2.34 -0.05 -0.02 -0.04 2.79 0.34 2a2cA1 ASN 423 HD21 0.01 -0.10 -0.00 -0.04 7.03 6.90 2a2cA1 ASN 423 HD22 -0.03 0.07 -0.11 -0.04 7.74 7.63 2a2cA1 VAL 424 H -0.45 0.91 -0.06 -0.55 8.24 8.10 2a2cA1 VAL 424 HA -0.22 0.02 0.45 -0.75 4.13 3.63 2a2cA1 VAL 424 HB -0.42 0.09 0.04 -0.04 2.12 1.79 2a2cA1 VAL 424 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.69 2a2cA1 VAL 424 HG23 -0.91 0.02 -0.07 -0.04 0.95 -0.05 2a2cA1 HIS 425 H 0.03 0.53 -0.29 -0.55 8.41 8.13 2a2cA1 HIS 425 HA 0.30 -0.02 0.40 -0.75 4.63 4.55 2a2cA1 HIS 425 HB2 -0.04 0.24 0.20 -0.04 3.26 3.62 2a2cA1 HIS 425 HB3 -0.04 0.11 0.17 -0.04 3.20 3.40 2a2cA1 HIS 425 HD2 -0.17 -0.04 0.12 -0.04 6.97 6.83 2a2cA1 HIS 425 HE1 0.01 -0.02 -0.20 -0.04 7.75 7.50 2a2cA1 LYS 426 H 0.02 0.63 -0.12 -0.55 8.42 8.40 2a2cA1 LYS 426 HA -0.08 -0.01 0.38 -0.75 4.32 3.86 2a2cA1 LYS 426 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 2a2cA1 LYS 426 HB3 -0.11 0.09 0.15 -0.04 1.79 1.89 2a2cA1 LYS 426 HG2 -0.03 -0.00 -0.16 -0.04 1.46 1.23 2a2cA1 LYS 426 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2a2cA1 LYS 426 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2a2cA1 LYS 426 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2a2cA1 LYS 426 HE2 -0.08 0.20 -0.05 -0.04 2.99 3.01 2a2cA1 LYS 426 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.79 2a2cA1 ALA 427 H -0.09 0.60 -0.26 -0.55 8.40 8.10 2a2cA1 ALA 427 HA 0.01 0.04 0.51 -0.75 4.34 4.15 2a2cA1 ALA 427 HB3 0.14 -0.02 0.08 -0.04 1.41 1.56 2a2cA1 TYR 428 H 0.05 0.54 -0.08 -0.55 8.29 8.25 2a2cA1 TYR 428 HA -0.18 0.19 1.02 -0.75 4.56 4.83 2a2cA1 TYR 428 HB2 -0.20 -0.06 -0.06 -0.04 3.06 2.70 2a2cA1 TYR 428 HB3 -0.64 0.06 -0.00 -0.04 2.98 2.35 2a2cA1 TYR 428 HD2 -1.12 0.01 -0.17 -0.04 7.15 5.84 2a2cA1 TYR 428 HE2 -0.17 0.01 -0.01 -0.04 6.85 6.65 2a2cA1 TYR 429 H 0.02 0.52 0.12 -0.55 8.29 8.40 2a2cA1 TYR 429 HA -0.11 0.29 1.16 -0.75 4.56 5.15 2a2cA1 TYR 429 HB2 -0.46 0.10 0.23 -0.04 3.06 2.90 2a2cA1 TYR 429 HB3 -0.08 -0.06 0.24 -0.04 2.98 3.04 2a2cA1 TYR 429 HD2 0.09 0.04 -0.03 -0.04 7.15 7.21 2a2cA1 TYR 429 HE2 0.11 0.00 -0.13 -0.04 6.85 6.79 2a2cA1 GLN 430 H -0.12 0.23 -0.36 -0.55 8.47 7.67 2a2cA1 GLN 430 HA -0.07 0.07 0.34 -0.75 4.36 3.94 2a2cA1 LYS 440 HA 0.09 0.28 0.24 -0.75 4.32 4.18 2a2cA1 LYS 440 HB2 -0.05 -0.02 -0.03 -0.04 1.87 1.72 2a2cA1 LYS 440 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2a2cA1 LYS 440 HG2 -0.02 0.01 0.06 -0.04 1.46 1.46 2a2cA1 LYS 440 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 2a2cA1 LYS 440 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 2a2cA1 LYS 440 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.60 2a2cA1 LYS 440 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2a2cA1 LYS 440 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2a2cA1 GLN 441 H -0.00 0.20 0.13 -0.55 8.47 8.25 2a2cA1 GLN 441 HA -0.04 0.15 0.62 -0.75 4.36 4.34 2a2cA1 GLN 441 HB2 0.02 -0.03 0.10 -0.04 2.15 2.19 2a2cA1 GLN 441 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 2a2cA1 GLN 441 HG2 -0.02 0.00 -0.00 -0.04 2.40 2.34 2a2cA1 GLN 441 HG3 -0.01 0.05 0.09 -0.04 2.39 2.48 2a2cA1 GLN 441 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 2a2cA1 GLN 441 HE22 -0.00 0.02 0.04 -0.04 7.69 7.70 2a2cA1 SER 442 H -0.00 0.11 0.09 -0.55 8.46 8.11 2a2cA1 SER 442 HA 0.16 0.09 0.65 -0.75 4.49 4.64 2a2cA1 SER 442 HB2 -0.34 0.07 -0.00 -0.04 3.95 3.64 2a2cA1 SER 442 HB3 0.17 0.05 0.07 -0.04 3.93 4.18 2a2cA1 LEU 443 H 0.05 0.12 -0.22 -0.55 8.37 7.78 2a2cA1 LEU 443 HA -0.08 0.39 1.03 -0.75 4.35 4.94 2a2cA1 LEU 443 HB2 -0.30 -0.01 -0.15 -0.04 1.64 1.14 2a2cA1 LEU 443 HB3 -0.15 -0.02 0.12 -0.04 1.64 1.55 2a2cA1 LEU 443 HG 0.02 -0.03 -0.26 -0.04 1.64 1.34 2a2cA1 LEU 443 HD13 0.08 0.04 -0.11 -0.04 0.93 0.89 2a2cA1 LEU 443 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2a2cA1 PHE 444 H -0.40 0.65 0.23 -0.55 8.34 8.27 2a2cA1 PHE 444 HA 0.02 0.06 0.64 -0.75 4.62 4.59 2a2cA1 PHE 444 HB2 0.01 0.04 0.08 -0.04 3.15 3.23 2a2cA1 PHE 444 HB3 -0.01 0.16 -0.20 -0.04 3.06 2.97 2a2cA1 PHE 444 HD2 0.00 0.06 -0.54 -0.04 7.28 6.76 2a2cA1 PHE 444 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.22 2a2cA1 PHE 444 HZ 0.02 -0.10 -0.06 -0.04 7.32 7.13 2a2cA1 ALA 445 H 0.14 0.11 0.17 -0.55 8.40 8.28 2a2cA1 ALA 445 HA 0.03 0.12 0.73 -0.75 4.34 4.47 2a2cA1 ALA 445 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2a2cA1 THR 446 H 0.09 0.75 0.41 -0.55 8.28 8.98 2a2cA1 THR 446 HA 0.16 0.13 0.81 -0.75 4.39 4.74 2a2cA1 THR 446 HB 0.20 0.04 -0.21 -0.04 4.32 4.31 2a2cA1 THR 446 HG23 0.06 -0.00 -0.25 -0.04 1.22 0.99 2a2cA1 LYS 447 H 0.07 0.31 0.21 -0.55 8.42 8.45 2a2cA1 LYS 447 HA 0.07 0.10 0.52 -0.75 4.32 4.26 2a2cA1 LYS 447 HB2 0.05 0.06 0.11 -0.04 1.87 2.04 2a2cA1 LYS 447 HB3 0.06 0.07 -0.09 -0.04 1.79 1.79 2a2cA1 LYS 447 HG2 0.05 -0.12 -0.11 -0.04 1.46 1.24 2a2cA1 LYS 447 HG3 0.03 0.07 -0.38 -0.04 1.46 1.14 2a2cA1 LYS 447 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 2a2cA1 LYS 447 HD3 0.04 0.01 -0.09 -0.04 1.68 1.60 2a2cA1 LYS 447 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 2a2cA1 LYS 447 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 2a2cA1 PRO 448 HA -0.02 0.12 0.46 -0.51 4.44 4.48 2a2cA1 PRO 448 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.26 2a2cA1 PRO 448 HB3 -0.04 0.04 -0.20 -0.04 2.02 1.78 2a2cA1 PRO 448 HG2 0.01 0.02 -0.26 -0.04 2.03 1.76 2a2cA1 PRO 448 HG3 -0.01 0.02 -0.13 -0.04 2.03 1.87 2a2cA1 PRO 448 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 2a2cA1 PRO 448 HD3 0.03 0.11 0.13 -0.04 3.65 3.88 2a2cA1 GLY 449 H -0.01 0.56 0.25 -0.55 8.43 8.67 2a2cA1 GLY 449 HA2 -0.00 0.02 0.62 -0.51 4.01 4.14 2a2cA1 GLY 449 HA3 -0.00 0.08 0.10 -0.51 4.01 3.68 2a2cA1 GLY 450 H -0.01 0.07 0.04 -0.55 8.43 7.99 2a2cA1 GLY 450 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 2a2cA1 GLY 450 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.75 2a2cA1 GLY 451 H -0.00 0.24 0.02 -0.55 8.43 8.14 2a2cA1 GLY 451 HA2 -0.04 0.11 0.52 -0.51 4.01 4.09 2a2cA1 GLY 451 HA3 -0.00 0.13 0.27 -0.51 4.01 3.90 2a2cA1 ALA 452 H -0.09 0.45 0.40 -0.55 8.40 8.61 2a2cA1 ALA 452 HA -0.05 0.13 0.59 -0.75 4.34 4.26 2a2cA1 ALA 452 HB3 -0.17 -0.04 0.16 -0.04 1.41 1.31 2a2cA1 LEU 453 H 0.02 0.49 0.44 -0.55 8.37 8.78 2a2cA1 LEU 453 HA 0.05 0.18 0.90 -0.75 4.35 4.73 2a2cA1 LEU 453 HB2 0.02 -0.12 -0.04 -0.04 1.64 1.45 2a2cA1 LEU 453 HB3 0.03 0.06 -0.28 -0.04 1.64 1.40 2a2cA1 LEU 453 HG 0.01 0.25 -0.31 -0.04 1.64 1.55 2a2cA1 LEU 453 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.71 2a2cA1 LEU 453 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 2a2cA1 VAL 454 H 0.04 0.81 0.36 -0.55 8.24 8.91 2a2cA1 VAL 454 HA 0.11 0.14 0.88 -0.75 4.13 4.51 2a2cA1 VAL 454 HB 0.00 -0.03 0.15 -0.04 2.12 2.21 2a2cA1 VAL 454 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 2a2cA1 VAL 454 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 2a2cA1 LEU 455 H 0.19 0.90 0.41 -0.55 8.37 9.32 2a2cA1 LEU 455 HA 0.06 0.33 1.16 -0.75 4.35 5.15 2a2cA1 LEU 455 HB2 0.13 -0.11 -0.03 -0.04 1.64 1.59 2a2cA1 LEU 455 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 2a2cA1 LEU 455 HG 0.06 0.01 -0.44 -0.04 1.64 1.22 2a2cA1 LEU 455 HD13 -0.04 -0.03 -0.20 -0.04 0.93 0.62 2a2cA1 LEU 455 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.68 2a2cA1 LEU 456 H 0.07 0.72 0.34 -0.55 8.37 8.95 2a2cA1 LEU 456 HA 0.18 0.19 0.96 -0.75 4.35 4.93 2a2cA1 LEU 456 HB2 0.05 -0.04 -0.06 -0.04 1.64 1.55 2a2cA1 LEU 456 HB3 0.06 0.07 0.02 -0.04 1.64 1.75 2a2cA1 LEU 456 HG 0.06 -0.06 -0.34 -0.04 1.64 1.27 2a2cA1 LEU 456 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 2a2cA1 LEU 456 HD23 0.09 0.02 0.13 -0.04 0.89 1.10 2a2cA1 GLU 457 H 0.13 0.24 0.17 -0.55 8.60 8.59 2a2cA1 GLU 457 HA 0.05 -0.02 0.53 -0.75 4.29 4.10 2a2cA1 GLU 457 HB2 0.09 0.06 0.19 -0.04 2.09 2.39 2a2cA1 GLU 457 HB3 0.06 0.13 -0.05 -0.04 1.99 2.08 2a2cA1 GLU 457 HG2 0.05 -0.17 0.10 -0.04 2.34 2.27 2a2cA1 GLU 457 HG3 0.14 0.02 0.02 -0.04 2.34 2.48 2a2cA1 ALA 458 H 0.04 1.21 0.46 -0.55 8.40 9.55 2a2cA1 ALA 458 HA 0.03 0.07 0.15 -0.75 4.34 3.84 2a2cA1 ALA 458 HB3 0.03 -0.06 -0.20 -0.04 1.41 1.13