============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 9 1.000 52.049 8.543 33.136 -99.200 -91.000 TYR 10 0.840 48.118 1.266 30.633 -99.200 -91.000 PHE 13 1.000 59.057 0.032 26.832 -99.200 -91.000 PHE 24 1.000 50.366 14.405 30.075 -99.200 -91.000 TYR 29 0.840 62.849 10.925 21.144 -99.200 -91.000 TYR 30 0.840 60.228 5.250 27.431 -99.200 -91.000 TRP 35 1.040 63.712 5.424 12.612 -99.200 -91.000 TRP6 35 1.020 61.800 4.749 11.397 -99.200 -91.000 PHE 37 1.000 58.463 9.256 19.373 -99.200 -91.000 TYR 43 0.840 50.431 11.344 8.636 -99.200 -91.000 PHE 45 1.000 55.670 21.136 6.989 -99.200 -91.000 PHE 52 1.000 45.055 27.598 5.816 -99.200 -91.000 PHE 56 1.000 40.865 30.724 3.494 -99.200 -91.000 TYR 60 0.840 36.691 34.097 -0.866 -99.200 -91.000 HIS 65 0.900 31.136 30.509 -6.735 -99.200 -91.000 TYR 74 0.840 23.369 26.489 4.413 -99.200 -91.000 PHE 85 1.000 36.914 26.227 14.959 -99.200 -91.000 PHE 88 1.000 45.358 26.972 10.997 -99.200 -91.000 PHE 91 1.000 44.892 17.116 12.280 -99.200 -91.000 TYR 96 0.840 55.984 22.651 20.467 -99.200 -91.000 HIS 100 0.900 60.029 20.468 20.647 -99.200 -91.000 TYR 102 0.840 57.971 16.444 26.833 -99.200 -91.000 PHE 103 1.000 50.224 14.899 24.151 -99.200 -91.000 PHE 105 1.000 52.348 23.839 24.362 -99.200 -91.000 PHE 115 1.000 36.807 20.491 22.596 -99.200 -91.000 PHE 116 1.000 40.219 22.768 19.559 -99.200 -91.000 TRP 126 1.040 26.633 13.324 16.158 -99.200 -91.000 TRP6 126 1.020 24.840 11.779 16.210 -99.200 -91.000 TYR 136 0.840 13.419 7.877 4.086 -99.200 -91.000 PHE 146 1.000 10.579 19.580 4.269 -99.200 -91.000 PHE 148 1.000 15.413 18.211 4.198 -99.200 -91.000 HIS 152 0.900 13.657 23.102 6.692 -99.200 -91.000 PHE 159 1.000 21.184 16.427 15.533 -99.200 -91.000 TRP 161 1.040 28.845 22.971 14.586 -99.200 -91.000 TRP6 161 1.020 30.945 23.525 15.502 -99.200 -91.000 TRP 175 1.040 31.294 10.358 32.187 -99.200 -91.000 TRP6 175 1.020 29.319 10.255 30.862 -99.200 -91.000 TYR 178 0.840 39.575 14.712 25.367 -99.200 -91.000 TYR 191 0.840 39.825 4.360 24.091 -99.200 -91.000 TYR 192 0.840 44.858 3.642 26.484 -99.200 -91.000 HIS 195 0.900 40.976 8.737 37.081 -99.200 -91.000 PHE 203 1.000 32.900 10.157 27.509 -99.200 -91.000 TYR 206 0.840 27.349 9.941 26.256 -99.200 -91.000 PHE 208 1.000 33.733 2.381 22.107 -99.200 -91.000 HIS 211 0.900 27.273 10.834 21.525 -99.200 -91.000 PHE 212 1.000 31.472 3.406 15.883 -99.200 -91.000 PHE 220 1.000 26.321 1.249 7.664 -99.200 -91.000 PHE 221 1.000 15.523 1.584 8.501 -99.200 -91.000 TYR 223 0.840 23.157 1.725 0.928 -99.200 -91.000 PHE 228 1.000 11.183 -0.815 -4.856 -99.200 -91.000 PHE 261 1.000 32.886 8.545 10.238 -99.200 -91.000 TRP 265 1.040 36.631 8.464 11.461 -99.200 -91.000 TRP6 265 1.020 37.750 9.615 13.211 -99.200 -91.000 TYR 268 0.840 40.886 5.833 17.421 -99.200 -91.000 PHE 273 1.000 34.188 -3.470 21.786 -99.200 -91.000 TYR 274 0.840 42.617 -6.635 21.917 -99.200 -91.000 PHE 276 1.000 35.562 0.055 28.079 -99.200 -91.000 HIS 278 0.900 40.721 -8.037 25.233 -99.200 -91.000 PHE 283 1.000 46.997 -2.449 25.016 -99.200 -91.000 PHE 287 1.000 46.539 -3.010 19.305 -99.200 -91.000 PHE 293 1.000 49.934 10.413 14.722 -99.200 -91.000 PHE 294 1.000 43.491 5.270 7.278 -99.200 -91.000 TYR 301 0.840 37.268 11.260 5.275 -99.200 -91.000 TYR 306 0.840 31.293 20.095 -1.659 -99.200 -91.000 PHE 313 1.000 33.056 23.387 -3.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hpyA1 MET 1 HA 0.01 -0.06 0.25 -0.75 4.52 3.96 2hpyA1 MET 1 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 2hpyA1 MET 1 HB3 0.03 -0.04 0.05 -0.04 2.03 2.03 2hpyA1 MET 1 HG2 0.01 -0.02 0.07 -0.04 2.63 2.65 2hpyA1 MET 1 HG3 0.02 -0.01 0.06 -0.04 2.56 2.59 2hpyA1 MET 1 HE3 0.06 -0.00 0.04 -0.04 2.10 2.15 2hpyA1 ASN 2 H 0.01 0.16 0.13 -0.55 8.53 8.28 2hpyA1 ASN 2 HA -0.05 0.02 0.45 -0.75 4.76 4.42 2hpyA1 ASN 2 HB2 -0.02 0.27 0.10 -0.04 2.88 3.19 2hpyA1 ASN 2 HB3 -0.09 -0.08 -0.01 -0.04 2.79 2.58 2hpyA1 ASN 2 HD21 -0.01 -0.11 -0.03 -0.04 7.03 6.84 2hpyA1 ASN 2 HD22 -0.01 0.53 0.11 -0.04 7.74 8.33 2hpyA1 GLY 3 H 0.02 0.03 -0.14 -0.55 8.43 7.80 2hpyA1 GLY 3 HA2 -0.09 0.17 0.68 -0.51 4.01 4.27 2hpyA1 GLY 3 HA3 -0.30 -0.01 0.24 -0.51 4.01 3.43 2hpyA1 THR 4 H -0.33 0.60 0.20 -0.55 8.28 8.21 2hpyA1 THR 4 HA -0.04 0.19 1.01 -0.75 4.39 4.79 2hpyA1 THR 4 HB 0.08 -0.12 0.17 -0.04 4.32 4.42 2hpyA1 THR 4 HG23 0.12 -0.01 -0.18 -0.04 1.22 1.11 2hpyA1 GLU 5 H -0.02 0.19 0.03 -0.55 8.60 8.25 2hpyA1 GLU 5 HA 0.01 0.08 0.80 -0.75 4.29 4.43 2hpyA1 GLU 5 HB2 0.36 -0.02 0.05 -0.04 2.09 2.43 2hpyA1 GLU 5 HB3 0.06 -0.03 0.12 -0.04 1.99 2.10 2hpyA1 GLU 5 HG2 -0.09 0.12 -0.25 -0.04 2.34 2.08 2hpyA1 GLU 5 HG3 0.06 0.06 0.08 -0.04 2.34 2.50 2hpyA1 GLY 6 H -0.65 0.65 0.22 -0.55 8.43 8.10 2hpyA1 GLY 6 HA2 -0.44 0.25 0.83 -0.51 4.01 4.14 2hpyA1 GLY 6 HA3 -2.37 -0.08 0.30 -0.51 4.01 1.36 2hpyA1 PRO 7 HA -0.17 0.16 0.55 -0.51 4.44 4.46 2hpyA1 PRO 7 HB2 -0.03 0.05 0.07 -0.04 2.28 2.34 2hpyA1 PRO 7 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2hpyA1 PRO 7 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 2hpyA1 PRO 7 HG3 0.02 0.07 0.07 -0.04 2.03 2.14 2hpyA1 PRO 7 HD2 -0.12 0.06 0.22 -0.04 3.68 3.79 2hpyA1 PRO 7 HD3 -0.10 0.18 0.16 -0.04 3.65 3.85 2hpyA1 ASN 8 H -0.33 -0.09 -0.29 -0.55 8.53 7.28 2hpyA1 ASN 8 HA 0.06 0.23 0.73 -0.75 4.76 5.03 2hpyA1 ASN 8 HB2 0.27 -0.07 -0.04 -0.04 2.88 3.00 2hpyA1 ASN 8 HB3 0.75 -0.01 -0.12 -0.04 2.79 3.37 2hpyA1 ASN 8 HD21 -0.19 0.01 0.01 -0.04 7.03 6.83 2hpyA1 ASN 8 HD22 0.08 -0.04 -0.02 -0.04 7.74 7.72 2hpyA1 PHE 9 H -0.59 -0.00 -0.13 -0.55 8.34 7.07 2hpyA1 PHE 9 HA 0.04 0.25 0.72 -0.75 4.62 4.87 2hpyA1 PHE 9 HB2 -0.04 -0.03 0.06 -0.04 3.15 3.10 2hpyA1 PHE 9 HB3 -0.04 0.11 -0.23 -0.04 3.06 2.85 2hpyA1 PHE 9 HD2 0.09 0.02 -0.20 -0.04 7.28 7.15 2hpyA1 PHE 9 HE2 0.05 0.09 -0.13 -0.04 7.38 7.36 2hpyA1 PHE 9 HZ 0.03 0.07 -0.07 -0.04 7.32 7.32 2hpyA1 TYR 10 H 0.28 0.28 -0.02 -0.55 8.29 8.27 2hpyA1 TYR 10 HA 0.12 0.16 0.63 -0.75 4.56 4.72 2hpyA1 TYR 10 HB2 -0.01 0.04 -0.21 -0.04 3.06 2.85 2hpyA1 TYR 10 HB3 -0.18 0.01 0.04 -0.04 2.98 2.80 2hpyA1 TYR 10 HD2 0.20 -0.02 -0.12 -0.04 7.15 7.17 2hpyA1 TYR 10 HE2 0.16 0.01 -0.17 -0.04 6.85 6.81 2hpyA1 VAL 11 H 0.12 0.48 0.18 -0.55 8.24 8.47 2hpyA1 VAL 11 HA 0.10 0.21 0.66 -0.75 4.13 4.34 2hpyA1 VAL 11 HB 0.11 -0.01 0.16 -0.04 2.12 2.33 2hpyA1 VAL 11 HG13 0.15 0.00 -0.13 -0.04 0.97 0.96 2hpyA1 VAL 11 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2hpyA1 PRO 12 HA 0.13 0.08 0.48 -0.51 4.44 4.63 2hpyA1 PRO 12 HB2 0.37 0.09 0.19 -0.04 2.28 2.89 2hpyA1 PRO 12 HB3 0.60 -0.00 0.05 -0.04 2.02 2.63 2hpyA1 PRO 12 HG2 0.25 -0.02 0.05 -0.04 2.03 2.27 2hpyA1 PRO 12 HG3 0.33 -0.06 0.04 -0.04 2.03 2.30 2hpyA1 PRO 12 HD2 0.16 0.10 0.20 -0.04 3.68 4.09 2hpyA1 PRO 12 HD3 0.27 0.25 0.27 -0.04 3.65 4.40 2hpyA1 PHE 13 H 0.10 0.64 -0.25 -0.55 8.34 8.28 2hpyA1 PHE 13 HA 0.04 0.11 0.77 -0.75 4.62 4.80 2hpyA1 PHE 13 HB2 0.12 -0.02 -0.33 -0.04 3.15 2.88 2hpyA1 PHE 13 HB3 0.14 -0.06 -0.16 -0.04 3.06 2.94 2hpyA1 PHE 13 HD2 0.08 0.04 -0.05 -0.04 7.28 7.31 2hpyA1 PHE 13 HE2 0.07 -0.06 0.03 -0.04 7.38 7.37 2hpyA1 PHE 13 HZ 0.11 -0.03 0.04 -0.04 7.32 7.40 2hpyA1 SER 14 H -0.51 0.09 0.16 -0.55 8.46 7.65 2hpyA1 SER 14 HA -0.06 0.25 0.35 -0.75 4.49 4.28 2hpyA1 SER 14 HB2 -0.18 0.14 0.15 -0.04 3.95 4.02 2hpyA1 SER 14 HB3 -0.27 -0.11 0.13 -0.04 3.93 3.64 2hpyA1 ASN 15 H -0.00 0.34 0.06 -0.55 8.53 8.39 2hpyA1 ASN 15 HA 0.06 0.06 0.80 -0.75 4.76 4.93 2hpyA1 ASN 15 HB2 0.04 0.09 0.01 -0.04 2.88 2.97 2hpyA1 ASN 15 HB3 0.01 0.09 0.11 -0.04 2.79 2.97 2hpyA1 ASN 15 HD21 -0.01 0.10 0.01 -0.04 7.03 7.10 2hpyA1 ASN 15 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 2hpyA1 LYS 16 H -0.04 0.16 -0.37 -0.55 8.42 7.63 2hpyA1 LYS 16 HA -0.02 0.14 0.43 -0.75 4.32 4.11 2hpyA1 LYS 16 HB2 -0.04 0.07 0.09 -0.04 1.87 1.94 2hpyA1 LYS 16 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.70 2hpyA1 LYS 16 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.30 2hpyA1 LYS 16 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 2hpyA1 LYS 16 HD2 -0.03 0.03 0.00 -0.04 1.69 1.64 2hpyA1 LYS 16 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.55 2hpyA1 LYS 16 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2hpyA1 LYS 16 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2hpyA1 THR 17 H 0.00 0.08 -0.27 -0.55 8.28 7.54 2hpyA1 THR 17 HA -0.00 0.20 0.62 -0.75 4.39 4.46 2hpyA1 THR 17 HB 0.02 0.05 0.12 -0.04 4.32 4.46 2hpyA1 THR 17 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 2hpyA1 GLY 18 H -0.01 0.41 -0.72 -0.55 8.43 7.56 2hpyA1 GLY 18 HA2 -0.02 0.07 0.30 -0.51 4.01 3.84 2hpyA1 GLY 18 HA3 -0.02 0.06 0.28 -0.51 4.01 3.82 2hpyA1 VAL 19 H -0.05 -0.07 -0.40 -0.55 8.24 7.18 2hpyA1 VAL 19 HA -0.17 0.22 0.68 -0.75 4.13 4.10 2hpyA1 VAL 19 HB -0.05 0.06 -0.08 -0.04 2.12 2.02 2hpyA1 VAL 19 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.64 2hpyA1 VAL 19 HG23 -0.16 -0.01 0.04 -0.04 0.95 0.78 2hpyA1 VAL 20 H -0.16 -0.06 -0.15 -0.55 8.24 7.33 2hpyA1 VAL 20 HA -0.98 0.08 0.38 -0.75 4.13 2.86 2hpyA1 VAL 20 HB -0.01 -0.04 -0.05 -0.04 2.12 1.98 2hpyA1 VAL 20 HG13 0.09 0.00 -0.19 -0.04 0.97 0.83 2hpyA1 VAL 20 HG23 0.22 0.00 -0.27 -0.04 0.95 0.86 2hpyA1 ARG 21 H -0.03 0.24 0.13 -0.55 8.46 8.26 2hpyA1 ARG 21 HA -0.09 0.10 0.72 -0.75 4.34 4.31 2hpyA1 ARG 21 HB2 -0.04 0.09 -0.08 -0.04 1.90 1.82 2hpyA1 ARG 21 HB3 -0.11 -0.04 -0.04 -0.04 1.80 1.57 2hpyA1 ARG 21 HG2 -0.15 0.18 -0.51 -0.04 1.67 1.15 2hpyA1 ARG 21 HG3 -0.20 0.12 -0.27 -0.04 1.67 1.28 2hpyA1 ARG 21 HD2 -0.09 0.01 -0.09 -0.04 3.22 3.00 2hpyA1 ARG 21 HD3 -0.10 -0.01 -0.08 -0.04 3.22 3.00 2hpyA1 SER 22 H -0.13 0.13 0.07 -0.55 8.46 7.99 2hpyA1 SER 22 HA -1.12 0.09 0.34 -0.75 4.49 3.05 2hpyA1 SER 22 HB2 -0.02 0.06 0.10 -0.04 3.95 4.06 2hpyA1 SER 22 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 2hpyA1 PRO 23 HA -0.11 0.29 0.54 -0.51 4.44 4.65 2hpyA1 PRO 23 HB2 -0.11 0.03 0.19 -0.04 2.28 2.34 2hpyA1 PRO 23 HB3 -0.17 0.09 0.15 -0.04 2.02 2.05 2hpyA1 PRO 23 HG2 -0.86 0.03 -0.10 -0.04 2.03 1.06 2hpyA1 PRO 23 HG3 -0.30 0.03 0.01 -0.04 2.03 1.72 2hpyA1 PRO 23 HD2 -1.37 -0.01 0.12 -0.04 3.68 2.38 2hpyA1 PRO 23 HD3 -0.83 0.16 0.14 -0.04 3.65 3.08 2hpyA1 PHE 24 H -0.06 -0.09 -0.96 -0.55 8.34 6.68 2hpyA1 PHE 24 HA 0.32 0.38 0.85 -0.75 4.62 5.43 2hpyA1 PHE 24 HB2 0.11 -0.06 -0.06 -0.04 3.15 3.11 2hpyA1 PHE 24 HB3 0.16 0.00 0.16 -0.04 3.06 3.34 2hpyA1 PHE 24 HD2 0.22 0.06 -0.07 -0.04 7.28 7.44 2hpyA1 PHE 24 HE2 -0.07 0.06 -0.20 -0.04 7.38 7.13 2hpyA1 PHE 24 HZ -0.05 0.11 -0.04 -0.04 7.32 7.29 2hpyA1 GLU 25 H 0.00 0.45 -0.03 -0.55 8.60 8.47 2hpyA1 GLU 25 HA 0.06 0.20 0.82 -0.75 4.29 4.61 2hpyA1 GLU 25 HB2 -0.02 -0.08 0.01 -0.04 2.09 1.96 2hpyA1 GLU 25 HB3 -0.05 0.00 0.02 -0.04 1.99 1.92 2hpyA1 GLU 25 HG2 0.07 0.01 0.03 -0.04 2.34 2.41 2hpyA1 GLU 25 HG3 0.16 0.15 -0.39 -0.04 2.34 2.22 2hpyA1 ALA 26 H -0.39 0.38 0.14 -0.55 8.40 7.97 2hpyA1 ALA 26 HA -0.75 0.14 0.57 -0.75 4.34 3.54 2hpyA1 ALA 26 HB3 -0.22 0.00 -0.10 -0.04 1.41 1.05 2hpyA1 PRO 27 HA -0.43 0.20 0.29 -0.51 4.44 3.99 2hpyA1 PRO 27 HB2 -0.47 -0.09 0.06 -0.04 2.28 1.74 2hpyA1 PRO 27 HB3 -1.27 0.01 0.09 -0.04 2.02 0.81 2hpyA1 PRO 27 HG2 -0.15 -0.01 0.07 -0.04 2.03 1.90 2hpyA1 PRO 27 HG3 -0.18 0.24 0.06 -0.04 2.03 2.10 2hpyA1 PRO 27 HD2 -0.25 0.07 0.19 -0.04 3.68 3.65 2hpyA1 PRO 27 HD3 -0.42 0.16 0.15 -0.04 3.65 3.50 2hpyA1 GLN 28 H -0.74 0.47 0.26 -0.55 8.47 7.91 2hpyA1 GLN 28 HA -0.59 0.15 0.75 -0.75 4.36 3.91 2hpyA1 GLN 28 HB2 -0.14 0.11 0.25 -0.04 2.15 2.33 2hpyA1 GLN 28 HB3 -0.40 -0.12 0.24 -0.04 2.02 1.70 2hpyA1 GLN 28 HG2 -0.18 0.13 0.18 -0.04 2.40 2.49 2hpyA1 GLN 28 HG3 -0.09 0.06 0.16 -0.04 2.39 2.48 2hpyA1 GLN 28 HE21 -0.12 0.34 -0.36 -0.04 6.97 6.79 2hpyA1 GLN 28 HE22 -0.15 0.39 -0.08 -0.04 7.69 7.81 2hpyA1 TYR 29 H -0.64 0.20 -0.35 -0.55 8.29 6.94 2hpyA1 TYR 29 HA -0.33 0.11 0.36 -0.75 4.56 3.94 2hpyA1 TYR 29 HB2 -0.16 0.04 0.02 -0.04 3.06 2.92 2hpyA1 TYR 29 HB3 -0.16 -0.00 0.11 -0.04 2.98 2.89 2hpyA1 TYR 29 HD2 -0.51 0.04 -0.02 -0.04 7.15 6.61 2hpyA1 TYR 29 HE2 -0.63 0.03 0.01 -0.04 6.85 6.22 2hpyA1 TYR 30 H -0.39 0.13 -0.52 -0.55 8.29 6.96 2hpyA1 TYR 30 HA -0.07 0.10 0.50 -0.75 4.56 4.34 2hpyA1 TYR 30 HB2 -0.18 -0.03 0.06 -0.04 3.06 2.87 2hpyA1 TYR 30 HB3 -0.11 0.01 0.02 -0.04 2.98 2.86 2hpyA1 TYR 30 HD2 -0.68 -0.02 -0.18 -0.04 7.15 6.23 2hpyA1 TYR 30 HE2 -0.36 0.06 -0.04 -0.04 6.85 6.46 2hpyA1 LEU 31 H -0.55 0.55 -0.27 -0.55 8.37 7.55 2hpyA1 LEU 31 HA -0.49 0.09 0.66 -0.75 4.35 3.85 2hpyA1 LEU 31 HB2 -0.21 0.17 0.13 -0.04 1.64 1.70 2hpyA1 LEU 31 HB3 -0.14 -0.13 0.04 -0.04 1.64 1.36 2hpyA1 LEU 31 HG -1.13 -0.04 0.01 -0.04 1.64 0.44 2hpyA1 LEU 31 HD13 -0.13 0.01 0.04 -0.04 0.93 0.81 2hpyA1 LEU 31 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.48 2hpyA1 ALA 32 H -0.03 0.38 -0.06 -0.55 8.40 8.15 2hpyA1 ALA 32 HA -0.03 0.06 0.50 -0.75 4.34 4.12 2hpyA1 ALA 32 HB3 -0.14 -0.00 -0.06 -0.04 1.41 1.16 2hpyA1 GLU 33 H -0.19 0.07 0.15 -0.55 8.60 8.08 2hpyA1 GLU 33 HA -0.05 0.22 0.51 -0.75 4.29 4.21 2hpyA1 GLU 33 HB2 -0.89 -0.10 0.15 -0.04 2.09 1.21 2hpyA1 GLU 33 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.02 2hpyA1 GLU 33 HG2 0.01 -0.01 0.13 -0.04 2.34 2.43 2hpyA1 GLU 33 HG3 0.39 0.02 0.07 -0.04 2.34 2.79 2hpyA1 PRO 34 HA -0.25 0.12 0.51 -0.51 4.44 4.31 2hpyA1 PRO 34 HB2 -0.21 0.00 0.09 -0.04 2.28 2.12 2hpyA1 PRO 34 HB3 -0.77 0.08 0.13 -0.04 2.02 1.41 2hpyA1 PRO 34 HG2 -0.27 0.06 0.12 -0.04 2.03 1.89 2hpyA1 PRO 34 HG3 -0.54 0.09 0.14 -0.04 2.03 1.68 2hpyA1 PRO 34 HD2 -0.03 0.05 0.26 -0.04 3.68 3.92 2hpyA1 PRO 34 HD3 -0.07 0.26 0.30 -0.04 3.65 4.10 2hpyA1 TRP 35 H 0.00 0.13 -0.18 -0.55 7.97 7.38 2hpyA1 TRP 35 HA -0.03 0.14 0.47 -0.75 4.62 4.44 2hpyA1 TRP 35 HB2 -0.03 0.04 0.06 -0.04 3.23 3.25 2hpyA1 TRP 35 HB3 -0.04 0.04 0.09 -0.04 3.23 3.28 2hpyA1 TRP 35 HD1 -0.03 0.03 0.04 -0.04 7.22 7.22 2hpyA1 TRP 35 HE1 -0.01 0.03 0.03 -0.04 10.20 10.21 2hpyA1 TRP 35 HE3 -0.03 -0.03 -0.35 -0.04 7.59 7.14 2hpyA1 TRP 35 HZ2 -0.02 0.02 0.01 -0.04 7.44 7.41 2hpyA1 TRP 35 HZ3 -0.05 0.02 -0.05 -0.04 7.13 7.01 2hpyA1 TRP 35 HH2 -0.04 0.03 -0.01 -0.04 7.19 7.12 2hpyA1 GLN 36 H -1.12 0.30 -0.36 -0.55 8.47 6.74 2hpyA1 GLN 36 HA -0.73 0.05 0.46 -0.75 4.36 3.38 2hpyA1 GLN 36 HB2 -0.68 0.25 0.08 -0.04 2.15 1.76 2hpyA1 GLN 36 HB3 -0.67 -0.01 -0.01 -0.04 2.02 1.29 2hpyA1 GLN 36 HG2 -1.85 0.02 0.03 -0.04 2.40 0.56 2hpyA1 GLN 36 HG3 -2.67 -0.09 0.05 -0.04 2.39 -0.36 2hpyA1 GLN 36 HE21 -0.21 0.01 0.04 -0.04 6.97 6.77 2hpyA1 GLN 36 HE22 -0.36 0.01 0.02 -0.04 7.69 7.32 2hpyA1 PHE 37 H 0.10 0.32 -0.18 -0.55 8.34 8.03 2hpyA1 PHE 37 HA -0.15 0.01 0.46 -0.75 4.62 4.18 2hpyA1 PHE 37 HB2 0.02 0.12 0.16 -0.04 3.15 3.41 2hpyA1 PHE 37 HB3 0.01 0.25 0.09 -0.04 3.06 3.37 2hpyA1 PHE 37 HD2 -0.08 0.06 0.02 -0.04 7.28 7.24 2hpyA1 PHE 37 HE2 -0.13 0.12 -0.11 -0.04 7.38 7.22 2hpyA1 PHE 37 HZ -0.22 0.12 -0.01 -0.04 7.32 7.16 2hpyA1 SER 38 H 0.08 0.26 -0.38 -0.55 8.46 7.88 2hpyA1 SER 38 HA 0.07 0.06 0.36 -0.75 4.49 4.23 2hpyA1 SER 38 HB2 0.16 0.21 0.15 -0.04 3.95 4.43 2hpyA1 SER 38 HB3 0.08 -0.05 0.07 -0.04 3.93 3.98 2hpyA1 MET 39 H 0.05 0.38 -0.27 -0.55 8.47 8.08 2hpyA1 MET 39 HA 0.09 -0.00 0.45 -0.75 4.52 4.30 2hpyA1 MET 39 HB2 -0.07 0.30 0.29 -0.04 2.15 2.62 2hpyA1 MET 39 HB3 -0.03 -0.04 -0.04 -0.04 2.03 1.88 2hpyA1 MET 39 HG2 0.19 -0.03 0.04 -0.04 2.63 2.78 2hpyA1 MET 39 HG3 0.46 0.06 0.03 -0.04 2.56 3.07 2hpyA1 MET 39 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.09 2hpyA1 LEU 40 H -0.18 0.52 -0.02 -0.55 8.37 8.15 2hpyA1 LEU 40 HA -0.21 -0.04 0.36 -0.75 4.35 3.71 2hpyA1 LEU 40 HB2 -0.20 0.21 0.19 -0.04 1.64 1.80 2hpyA1 LEU 40 HB3 -0.35 -0.02 -0.01 -0.04 1.64 1.22 2hpyA1 LEU 40 HG -0.50 0.11 0.06 -0.04 1.64 1.27 2hpyA1 LEU 40 HD13 -0.62 -0.01 -0.02 -0.04 0.93 0.23 2hpyA1 LEU 40 HD23 -1.06 -0.03 -0.01 -0.04 0.89 -0.25 2hpyA1 ALA 41 H 0.01 0.71 -0.27 -0.55 8.40 8.30 2hpyA1 ALA 41 HA 0.08 -0.00 0.37 -0.75 4.34 4.03 2hpyA1 ALA 41 HB3 0.05 0.04 0.02 -0.04 1.41 1.47 2hpyA1 ALA 42 H 0.07 0.97 0.10 -0.55 8.40 8.99 2hpyA1 ALA 42 HA 0.06 -0.04 0.38 -0.75 4.34 3.99 2hpyA1 ALA 42 HB3 0.08 -0.01 0.14 -0.04 1.41 1.59 2hpyA1 TYR 43 H 0.21 0.84 -0.04 -0.55 8.29 8.75 2hpyA1 TYR 43 HA 0.08 -0.06 0.39 -0.75 4.56 4.22 2hpyA1 TYR 43 HB2 0.02 -0.04 0.06 -0.04 3.06 3.06 2hpyA1 TYR 43 HB3 -0.00 0.20 0.21 -0.04 2.98 3.34 2hpyA1 TYR 43 HD2 0.11 0.01 -0.01 -0.04 7.15 7.22 2hpyA1 TYR 43 HE2 0.20 0.02 -0.04 -0.04 6.85 6.99 2hpyA1 MET 44 H 0.20 0.87 0.04 -0.55 8.47 9.04 2hpyA1 MET 44 HA -0.16 -0.07 0.37 -0.75 4.52 3.91 2hpyA1 MET 44 HB2 0.12 0.22 0.20 -0.04 2.15 2.65 2hpyA1 MET 44 HB3 0.06 -0.05 0.05 -0.04 2.03 2.05 2hpyA1 MET 44 HG2 0.26 0.26 0.05 -0.04 2.63 3.16 2hpyA1 MET 44 HG3 0.17 -0.02 -0.10 -0.04 2.56 2.56 2hpyA1 MET 44 HE3 -0.41 -0.00 0.06 -0.04 2.10 1.70 2hpyA1 PHE 45 H 0.22 0.52 -0.55 -0.55 8.34 7.97 2hpyA1 PHE 45 HA 0.02 -0.01 0.50 -0.75 4.62 4.38 2hpyA1 PHE 45 HB2 0.03 0.03 0.12 -0.04 3.15 3.30 2hpyA1 PHE 45 HB3 0.03 0.29 0.23 -0.04 3.06 3.57 2hpyA1 PHE 45 HD2 0.04 0.02 -0.06 -0.04 7.28 7.24 2hpyA1 PHE 45 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 2hpyA1 PHE 45 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.29 2hpyA1 LEU 46 H 0.12 0.51 0.12 -0.55 8.37 8.57 2hpyA1 LEU 46 HA -0.01 -0.00 0.45 -0.75 4.35 4.04 2hpyA1 LEU 46 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 2hpyA1 LEU 46 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 2hpyA1 LEU 46 HG 0.18 0.27 0.08 -0.04 1.64 2.13 2hpyA1 LEU 46 HD13 0.14 -0.03 -0.03 -0.04 0.93 0.97 2hpyA1 LEU 46 HD23 0.20 -0.03 -0.03 -0.04 0.89 1.00 2hpyA1 LEU 47 H -0.18 0.54 -0.17 -0.55 8.37 8.01 2hpyA1 LEU 47 HA -0.07 -0.01 0.43 -0.75 4.35 3.95 2hpyA1 LEU 47 HB2 -0.15 0.18 0.13 -0.04 1.64 1.76 2hpyA1 LEU 47 HB3 0.10 -0.02 -0.05 -0.04 1.64 1.63 2hpyA1 LEU 47 HG -0.83 0.02 -0.08 -0.04 1.64 0.71 2hpyA1 LEU 47 HD13 -0.30 0.01 -0.06 -0.04 0.93 0.54 2hpyA1 LEU 47 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2hpyA1 ILE 48 H -0.04 0.56 -0.08 -0.55 8.25 8.13 2hpyA1 ILE 48 HA -0.03 -0.04 0.31 -0.75 4.18 3.67 2hpyA1 ILE 48 HB -0.15 0.10 0.13 -0.04 1.89 1.94 2hpyA1 ILE 48 HG12 0.14 -0.11 -0.04 -0.04 1.49 1.44 2hpyA1 ILE 48 HG13 0.05 0.37 0.18 -0.04 1.21 1.76 2hpyA1 ILE 48 HG23 -0.10 -0.03 -0.10 -0.04 0.93 0.66 2hpyA1 ILE 48 HD13 0.09 0.01 -0.13 -0.04 0.88 0.81 2hpyA1 MET 49 H -0.24 0.64 -0.18 -0.55 8.47 8.14 2hpyA1 MET 49 HA -0.10 -0.02 0.38 -0.75 4.52 4.03 2hpyA1 MET 49 HB2 -0.47 -0.00 0.11 -0.04 2.15 1.74 2hpyA1 MET 49 HB3 -0.18 0.08 0.14 -0.04 2.03 2.03 2hpyA1 MET 49 HG2 -0.03 0.00 -0.20 -0.04 2.63 2.36 2hpyA1 MET 49 HG3 -0.05 -0.05 0.09 -0.04 2.56 2.52 2hpyA1 MET 49 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.98 2hpyA1 LEU 50 H -0.04 0.45 -0.29 -0.55 8.37 7.93 2hpyA1 LEU 50 HA 0.00 0.06 0.70 -0.75 4.35 4.36 2hpyA1 LEU 50 HB2 -0.01 0.13 0.24 -0.04 1.64 1.96 2hpyA1 LEU 50 HB3 0.01 -0.08 -0.03 -0.04 1.64 1.50 2hpyA1 LEU 50 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2hpyA1 LEU 50 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 2hpyA1 LEU 50 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2hpyA1 GLY 51 H -0.01 0.74 0.18 -0.55 8.43 8.79 2hpyA1 GLY 51 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.78 2hpyA1 GLY 51 HA3 -0.04 0.06 0.28 -0.51 4.01 3.79 2hpyA1 PHE 52 H 0.08 0.46 -0.41 -0.55 8.34 7.92 2hpyA1 PHE 52 HA -0.13 0.03 0.56 -0.75 4.62 4.32 2hpyA1 PHE 52 HB2 -0.21 -0.01 0.10 -0.04 3.15 2.99 2hpyA1 PHE 52 HB3 -0.06 0.17 0.16 -0.04 3.06 3.29 2hpyA1 PHE 52 HD2 -0.04 0.03 0.03 -0.04 7.28 7.26 2hpyA1 PHE 52 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.35 2hpyA1 PHE 52 HZ -0.38 -0.00 -0.02 -0.04 7.32 6.87 2hpyA1 PRO 53 HA -0.35 -0.03 0.44 -0.51 4.44 3.98 2hpyA1 PRO 53 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 2hpyA1 PRO 53 HB3 -0.04 0.00 0.16 -0.04 2.02 2.10 2hpyA1 PRO 53 HG2 -0.00 0.14 0.22 -0.04 2.03 2.35 2hpyA1 PRO 53 HG3 0.03 0.13 0.23 -0.04 2.03 2.37 2hpyA1 PRO 53 HD2 0.10 0.03 -0.14 -0.04 3.68 3.62 2hpyA1 PRO 53 HD3 0.20 0.06 0.19 -0.04 3.65 4.05 2hpyA1 ILE 54 H -0.04 0.51 -0.27 -0.55 8.25 7.90 2hpyA1 ILE 54 HA -0.00 -0.02 0.32 -0.75 4.18 3.73 2hpyA1 ILE 54 HB -0.01 0.12 0.02 -0.04 1.89 1.98 2hpyA1 ILE 54 HG12 0.02 -0.06 -0.01 -0.04 1.49 1.40 2hpyA1 ILE 54 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 2hpyA1 ILE 54 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.74 2hpyA1 ILE 54 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 2hpyA1 ASN 55 H -0.05 0.47 -0.22 -0.55 8.53 8.18 2hpyA1 ASN 55 HA -0.01 0.02 0.74 -0.75 4.76 4.76 2hpyA1 ASN 55 HB2 -0.01 0.28 0.32 -0.04 2.88 3.42 2hpyA1 ASN 55 HB3 0.01 -0.04 0.08 -0.04 2.79 2.79 2hpyA1 ASN 55 HD21 -0.09 0.43 0.27 -0.04 7.03 7.60 2hpyA1 ASN 55 HD22 -0.07 0.29 0.21 -0.04 7.74 8.13 2hpyA1 PHE 56 H -0.10 0.95 0.13 -0.55 8.34 8.77 2hpyA1 PHE 56 HA -0.05 0.02 0.44 -0.75 4.62 4.29 2hpyA1 PHE 56 HB2 -0.63 -0.01 0.06 -0.04 3.15 2.53 2hpyA1 PHE 56 HB3 -0.62 0.02 0.10 -0.04 3.06 2.53 2hpyA1 PHE 56 HD2 -0.07 0.01 -0.01 -0.04 7.28 7.16 2hpyA1 PHE 56 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.31 2hpyA1 PHE 56 HZ -0.08 0.00 -0.02 -0.04 7.32 7.19 2hpyA1 LEU 57 H -0.08 0.73 0.01 -0.55 8.37 8.49 2hpyA1 LEU 57 HA -0.20 -0.02 0.37 -0.75 4.35 3.75 2hpyA1 LEU 57 HB2 -0.03 0.32 0.19 -0.04 1.64 2.07 2hpyA1 LEU 57 HB3 -0.01 -0.03 0.12 -0.04 1.64 1.67 2hpyA1 LEU 57 HG -0.01 -0.00 -0.03 -0.04 1.64 1.56 2hpyA1 LEU 57 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2hpyA1 LEU 57 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2hpyA1 THR 58 H 0.02 0.41 -0.20 -0.55 8.28 7.96 2hpyA1 THR 58 HA 0.35 -0.04 0.30 -0.75 4.39 4.24 2hpyA1 THR 58 HB 0.03 0.19 0.11 -0.04 4.32 4.61 2hpyA1 THR 58 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.06 2hpyA1 LEU 59 H -0.09 0.45 -0.59 -0.55 8.37 7.59 2hpyA1 LEU 59 HA -0.00 -0.01 0.54 -0.75 4.35 4.13 2hpyA1 LEU 59 HB2 0.01 -0.03 0.09 -0.04 1.64 1.68 2hpyA1 LEU 59 HB3 -0.16 0.29 0.28 -0.04 1.64 2.01 2hpyA1 LEU 59 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 2hpyA1 LEU 59 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2hpyA1 LEU 59 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.94 2hpyA1 TYR 60 H -0.35 0.57 0.18 -0.55 8.29 8.14 2hpyA1 TYR 60 HA -0.15 -0.01 0.42 -0.75 4.56 4.07 2hpyA1 TYR 60 HB2 -0.59 -0.02 0.12 -0.04 3.06 2.52 2hpyA1 TYR 60 HB3 -0.37 0.08 0.12 -0.04 2.98 2.76 2hpyA1 TYR 60 HD2 -0.07 0.01 0.00 -0.04 7.15 7.05 2hpyA1 TYR 60 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.80 2hpyA1 VAL 61 H -0.08 0.65 -0.37 -0.55 8.24 7.89 2hpyA1 VAL 61 HA -0.21 0.01 0.39 -0.75 4.13 3.55 2hpyA1 VAL 61 HB 0.10 0.08 0.02 -0.04 2.12 2.28 2hpyA1 VAL 61 HG13 -0.28 -0.01 -0.23 -0.04 0.97 0.41 2hpyA1 VAL 61 HG23 -0.12 0.01 -0.10 -0.04 0.95 0.70 2hpyA1 THR 62 H 0.08 0.61 0.02 -0.55 8.28 8.44 2hpyA1 THR 62 HA 0.12 -0.05 0.33 -0.75 4.39 4.04 2hpyA1 THR 62 HB 0.00 0.05 0.11 -0.04 4.32 4.43 2hpyA1 THR 62 HG23 -0.07 -0.02 0.11 -0.04 1.22 1.19 2hpyA1 VAL 63 H -0.09 0.29 -0.61 -0.55 8.24 7.28 2hpyA1 VAL 63 HA -0.05 0.08 0.44 -0.75 4.13 3.85 2hpyA1 VAL 63 HB -0.10 0.06 0.11 -0.04 2.12 2.14 2hpyA1 VAL 63 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 2hpyA1 VAL 63 HG23 0.01 0.08 -0.02 -0.04 0.95 0.98 2hpyA1 GLN 64 H -0.37 0.51 0.04 -0.55 8.47 8.10 2hpyA1 GLN 64 HA -0.20 -0.01 0.37 -0.75 4.36 3.77 2hpyA1 GLN 64 HB2 -0.74 0.00 0.13 -0.04 2.15 1.50 2hpyA1 GLN 64 HB3 -0.55 0.10 0.15 -0.04 2.02 1.69 2hpyA1 GLN 64 HG2 -0.34 -0.12 -0.11 -0.04 2.40 1.79 2hpyA1 GLN 64 HG3 -0.24 -0.02 0.03 -0.04 2.39 2.12 2hpyA1 GLN 64 HE21 -0.20 0.04 -0.00 -0.04 6.97 6.77 2hpyA1 GLN 64 HE22 -0.32 0.03 -0.00 -0.04 7.69 7.36 2hpyA1 HIS 65 H -0.06 0.55 -0.27 -0.55 8.41 8.08 2hpyA1 HIS 65 HA -0.08 -0.13 0.44 -0.75 4.63 4.11 2hpyA1 HIS 65 HB2 -0.07 0.20 0.08 -0.04 3.26 3.42 2hpyA1 HIS 65 HB3 -0.06 -0.22 -0.12 -0.04 3.20 2.76 2hpyA1 HIS 65 HD2 -0.20 0.12 -0.01 -0.04 6.97 6.84 2hpyA1 HIS 65 HE1 -0.10 -0.07 0.16 -0.04 7.75 7.70 2hpyA1 LYS 66 H -0.05 0.54 0.25 -0.55 8.42 8.60 2hpyA1 LYS 66 HA -0.01 0.13 0.27 -0.75 4.32 3.96 2hpyA1 LYS 66 HB2 -0.02 0.12 0.29 -0.04 1.87 2.23 2hpyA1 LYS 66 HB3 -0.00 -0.08 0.09 -0.04 1.79 1.76 2hpyA1 LYS 66 HG2 -0.02 -0.05 0.14 -0.04 1.46 1.49 2hpyA1 LYS 66 HG3 -0.01 -0.05 0.10 -0.04 1.46 1.45 2hpyA1 LYS 66 HD2 -0.06 0.00 -0.08 -0.04 1.69 1.51 2hpyA1 LYS 66 HD3 -0.06 -0.05 0.21 -0.04 1.68 1.74 2hpyA1 LYS 66 HE2 -0.03 -0.12 0.05 -0.04 2.99 2.86 2hpyA1 LYS 66 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 2hpyA1 LYS 67 H 0.05 -0.05 -0.44 -0.55 8.42 7.42 2hpyA1 LYS 67 HA 0.02 0.22 0.84 -0.75 4.32 4.64 2hpyA1 LYS 67 HB2 0.03 -0.02 0.06 -0.04 1.87 1.90 2hpyA1 LYS 67 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 2hpyA1 LYS 67 HG2 0.02 -0.10 -0.02 -0.04 1.46 1.32 2hpyA1 LYS 67 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 2hpyA1 LYS 67 HD2 0.01 0.05 -0.13 -0.04 1.69 1.58 2hpyA1 LYS 67 HD3 0.01 0.27 -0.09 -0.04 1.68 1.83 2hpyA1 LYS 67 HE2 0.01 -0.05 0.02 -0.04 2.99 2.94 2hpyA1 LYS 67 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.84 2hpyA1 LEU 68 H 0.04 0.50 -0.12 -0.55 8.37 8.24 2hpyA1 LEU 68 HA 0.03 -0.08 0.48 -0.75 4.35 4.03 2hpyA1 LEU 68 HB2 0.05 0.35 0.26 -0.04 1.64 2.26 2hpyA1 LEU 68 HB3 0.08 -0.10 0.16 -0.04 1.64 1.73 2hpyA1 LEU 68 HG 0.02 -0.08 -0.05 -0.04 1.64 1.49 2hpyA1 LEU 68 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 2hpyA1 LEU 68 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 2hpyA1 ARG 69 H 0.02 0.46 0.12 -0.55 8.46 8.52 2hpyA1 ARG 69 HA -0.19 0.31 0.79 -0.75 4.34 4.49 2hpyA1 ARG 69 HB2 0.07 -0.01 0.01 -0.04 1.90 1.92 2hpyA1 ARG 69 HB3 0.18 -0.11 0.12 -0.04 1.80 1.95 2hpyA1 ARG 69 HG2 -0.01 -0.07 -0.84 -0.04 1.67 0.71 2hpyA1 ARG 69 HG3 0.03 0.03 -0.08 -0.04 1.67 1.62 2hpyA1 ARG 69 HD2 0.06 -0.16 -0.02 -0.04 3.22 3.05 2hpyA1 ARG 69 HD3 -0.25 0.18 -0.02 -0.04 3.22 3.09 2hpyA1 THR 70 H 0.05 0.03 -0.02 -0.55 8.28 7.79 2hpyA1 THR 70 HA 0.12 0.21 0.38 -0.75 4.39 4.34 2hpyA1 THR 70 HB 0.08 0.09 0.17 -0.04 4.32 4.62 2hpyA1 THR 70 HG23 0.06 0.03 0.06 -0.04 1.22 1.33 2hpyA1 PRO 71 HA 0.16 0.09 0.44 -0.51 4.44 4.63 2hpyA1 PRO 71 HB2 -0.04 0.05 0.07 -0.04 2.28 2.32 2hpyA1 PRO 71 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 2hpyA1 PRO 71 HG2 0.07 0.05 0.09 -0.04 2.03 2.20 2hpyA1 PRO 71 HG3 0.10 0.06 0.02 -0.04 2.03 2.17 2hpyA1 PRO 71 HD2 0.09 0.09 0.22 -0.04 3.68 4.04 2hpyA1 PRO 71 HD3 0.12 0.22 0.18 -0.04 3.65 4.13 2hpyA1 LEU 72 H 0.05 0.15 -0.22 -0.55 8.37 7.79 2hpyA1 LEU 72 HA -0.04 0.12 0.47 -0.75 4.35 4.14 2hpyA1 LEU 72 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 2hpyA1 LEU 72 HB3 0.03 -0.03 -0.00 -0.04 1.64 1.60 2hpyA1 LEU 72 HG -0.18 -0.05 -0.04 -0.04 1.64 1.33 2hpyA1 LEU 72 HD13 -0.04 0.03 0.02 -0.04 0.93 0.90 2hpyA1 LEU 72 HD23 0.13 0.01 -0.07 -0.04 0.89 0.92 2hpyA1 ASN 73 H 0.04 0.11 -0.45 -0.55 8.53 7.68 2hpyA1 ASN 73 HA -0.07 0.06 0.44 -0.75 4.76 4.44 2hpyA1 ASN 73 HB2 -0.06 -0.02 -0.27 -0.04 2.88 2.49 2hpyA1 ASN 73 HB3 -0.08 0.37 -0.01 -0.04 2.79 3.03 2hpyA1 ASN 73 HD21 0.17 -0.03 -0.09 -0.04 7.03 7.04 2hpyA1 ASN 73 HD22 0.18 0.08 -0.10 -0.04 7.74 7.86 2hpyA1 TYR 74 H 0.06 0.02 -1.12 -0.55 8.29 6.71 2hpyA1 TYR 74 HA 0.01 0.22 0.81 -0.75 4.56 4.86 2hpyA1 TYR 74 HB2 0.00 0.11 0.11 -0.04 3.06 3.24 2hpyA1 TYR 74 HB3 0.02 -0.01 -0.08 -0.04 2.98 2.88 2hpyA1 TYR 74 HD2 0.03 0.06 -0.24 -0.04 7.15 6.95 2hpyA1 TYR 74 HE2 0.02 0.08 -0.03 -0.04 6.85 6.87 2hpyA1 ILE 75 H 0.07 0.49 0.22 -0.55 8.25 8.48 2hpyA1 ILE 75 HA 0.07 0.06 0.40 -0.75 4.18 3.95 2hpyA1 ILE 75 HB -0.04 -0.01 0.15 -0.04 1.89 1.94 2hpyA1 ILE 75 HG12 0.03 0.14 0.12 -0.04 1.49 1.74 2hpyA1 ILE 75 HG13 -0.01 0.05 -0.07 -0.04 1.21 1.14 2hpyA1 ILE 75 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.77 2hpyA1 ILE 75 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 2hpyA1 LEU 76 H -0.16 0.38 -0.12 -0.55 8.37 7.92 2hpyA1 LEU 76 HA -0.19 0.17 0.72 -0.75 4.35 4.29 2hpyA1 LEU 76 HB2 -0.63 0.16 0.09 -0.04 1.64 1.21 2hpyA1 LEU 76 HB3 -0.67 0.00 -0.07 -0.04 1.64 0.86 2hpyA1 LEU 76 HG -0.31 0.01 -0.13 -0.04 1.64 1.17 2hpyA1 LEU 76 HD13 -0.84 0.02 -0.02 -0.04 0.93 0.05 2hpyA1 LEU 76 HD23 -0.43 0.00 -0.09 -0.04 0.89 0.33 2hpyA1 LEU 77 H -0.10 0.11 -0.44 -0.55 8.37 7.40 2hpyA1 LEU 77 HA -0.03 0.09 0.36 -0.75 4.35 4.02 2hpyA1 LEU 77 HB2 -0.07 0.09 0.02 -0.04 1.64 1.63 2hpyA1 LEU 77 HB3 -0.04 0.08 0.00 -0.04 1.64 1.64 2hpyA1 LEU 77 HG 0.05 -0.04 -0.27 -0.04 1.64 1.34 2hpyA1 LEU 77 HD13 0.02 -0.01 0.08 -0.04 0.93 0.98 2hpyA1 LEU 77 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.76 2hpyA1 ASN 78 H 0.06 0.46 -0.33 -0.55 8.53 8.18 2hpyA1 ASN 78 HA 0.23 0.07 0.52 -0.75 4.76 4.82 2hpyA1 ASN 78 HB2 0.29 -0.02 0.05 -0.04 2.88 3.15 2hpyA1 ASN 78 HB3 0.17 0.24 0.13 -0.04 2.79 3.29 2hpyA1 ASN 78 HD21 0.06 -0.04 -0.11 -0.04 7.03 6.90 2hpyA1 ASN 78 HD22 0.11 0.00 0.01 -0.04 7.74 7.82 2hpyA1 LEU 79 H 0.00 0.04 -0.72 -0.55 8.37 7.15 2hpyA1 LEU 79 HA -0.02 0.04 0.42 -0.75 4.35 4.04 2hpyA1 LEU 79 HB2 -0.07 0.53 0.35 -0.04 1.64 2.41 2hpyA1 LEU 79 HB3 -0.11 0.03 0.11 -0.04 1.64 1.63 2hpyA1 LEU 79 HG -0.09 -0.02 -0.05 -0.04 1.64 1.43 2hpyA1 LEU 79 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 2hpyA1 LEU 79 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.68 2hpyA1 ALA 80 H -0.01 0.53 -0.20 -0.55 8.40 8.17 2hpyA1 ALA 80 HA -0.03 0.08 0.53 -0.75 4.34 4.17 2hpyA1 ALA 80 HB3 -0.00 0.05 0.09 -0.04 1.41 1.50 2hpyA1 VAL 81 H 0.12 0.25 -0.45 -0.55 8.24 7.61 2hpyA1 VAL 81 HA 0.14 0.05 0.45 -0.75 4.13 4.01 2hpyA1 VAL 81 HB 0.37 0.12 0.10 -0.04 2.12 2.67 2hpyA1 VAL 81 HG13 0.40 -0.02 -0.07 -0.04 0.97 1.24 2hpyA1 VAL 81 HG23 0.15 0.13 0.12 -0.04 0.95 1.32 2hpyA1 ALA 82 H 0.20 0.49 -0.16 -0.55 8.40 8.38 2hpyA1 ALA 82 HA 0.30 0.00 0.33 -0.75 4.34 4.22 2hpyA1 ALA 82 HB3 -0.09 0.05 0.08 -0.04 1.41 1.40 2hpyA1 ASP 83 H 0.04 0.24 -0.81 -0.55 8.40 7.32 2hpyA1 ASP 83 HA -0.09 0.02 0.57 -0.75 4.63 4.37 2hpyA1 ASP 83 HB2 -0.06 0.14 0.20 -0.04 2.71 2.95 2hpyA1 ASP 83 HB3 -0.14 0.03 0.13 -0.04 2.70 2.67 2hpyA1 LEU 84 H 0.02 0.55 0.06 -0.55 8.37 8.46 2hpyA1 LEU 84 HA -0.15 -0.02 0.40 -0.75 4.35 3.83 2hpyA1 LEU 84 HB2 -0.03 0.14 0.18 -0.04 1.64 1.89 2hpyA1 LEU 84 HB3 0.01 -0.08 0.05 -0.04 1.64 1.58 2hpyA1 LEU 84 HG 0.05 0.23 0.09 -0.04 1.64 1.97 2hpyA1 LEU 84 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.98 2hpyA1 LEU 84 HD23 0.21 -0.03 0.03 -0.04 0.89 1.06 2hpyA1 PHE 85 H 0.18 0.46 -0.55 -0.55 8.34 7.89 2hpyA1 PHE 85 HA 0.04 0.02 0.44 -0.75 4.62 4.36 2hpyA1 PHE 85 HB2 0.15 0.14 0.06 -0.04 3.15 3.46 2hpyA1 PHE 85 HB3 0.29 -0.06 -0.06 -0.04 3.06 3.19 2hpyA1 PHE 85 HD2 0.25 0.02 -0.12 -0.04 7.28 7.39 2hpyA1 PHE 85 HE2 0.21 -0.01 -0.05 -0.04 7.38 7.48 2hpyA1 PHE 85 HZ 0.14 -0.01 -0.04 -0.04 7.32 7.37 2hpyA1 MET 86 H 0.02 0.37 -0.12 -0.55 8.47 8.19 2hpyA1 MET 86 HA 0.06 -0.07 0.49 -0.75 4.52 4.24 2hpyA1 MET 86 HB2 -0.33 0.11 0.24 -0.04 2.15 2.12 2hpyA1 MET 86 HB3 -0.42 -0.06 -0.01 -0.04 2.03 1.51 2hpyA1 MET 86 HG2 0.06 -0.04 -0.19 -0.04 2.63 2.42 2hpyA1 MET 86 HG3 0.02 0.12 0.10 -0.04 2.56 2.77 2hpyA1 MET 86 HE3 0.20 0.02 -0.00 -0.04 2.10 2.27 2hpyA1 VAL 87 H -0.42 0.78 0.01 -0.55 8.24 8.06 2hpyA1 VAL 87 HA -0.55 -0.03 0.25 -0.75 4.13 3.06 2hpyA1 VAL 87 HB -0.55 0.05 0.17 -0.04 2.12 1.75 2hpyA1 VAL 87 HG13 -0.61 -0.01 -0.16 -0.04 0.97 0.15 2hpyA1 VAL 87 HG23 -0.36 0.05 -0.09 -0.04 0.95 0.50 2hpyA1 PHE 88 H -0.45 0.53 0.03 -0.55 8.34 7.90 2hpyA1 PHE 88 HA -0.08 -0.02 0.45 -0.75 4.62 4.22 2hpyA1 PHE 88 HB2 -0.17 0.10 0.10 -0.04 3.15 3.15 2hpyA1 PHE 88 HB3 -0.14 -0.03 0.05 -0.04 3.06 2.90 2hpyA1 PHE 88 HD2 -0.16 0.02 0.01 -0.04 7.28 7.12 2hpyA1 PHE 88 HE2 -0.29 -0.01 -0.01 -0.04 7.38 7.03 2hpyA1 PHE 88 HZ -1.49 -0.01 -0.01 -0.04 7.32 5.77 2hpyA1 GLY 89 H -0.11 0.17 -0.61 -0.55 8.43 7.33 2hpyA1 GLY 89 HA2 -0.75 -0.10 0.34 -0.51 4.01 2.99 2hpyA1 GLY 89 HA3 -0.56 0.26 0.54 -0.51 4.01 3.74 2hpyA1 GLY 90 H 0.10 0.36 0.20 -0.55 8.43 8.55 2hpyA1 GLY 90 HA2 0.17 0.09 0.85 -0.51 4.01 4.61 2hpyA1 GLY 90 HA3 0.25 0.09 0.23 -0.51 4.01 4.07 2hpyA1 PHE 91 H 0.34 0.60 0.09 -0.55 8.34 8.81 2hpyA1 PHE 91 HA 0.02 -0.01 0.37 -0.75 4.62 4.25 2hpyA1 PHE 91 HB2 -0.06 0.47 0.30 -0.04 3.15 3.82 2hpyA1 PHE 91 HB3 -0.05 -0.06 -0.07 -0.04 3.06 2.85 2hpyA1 PHE 91 HD2 -0.04 -0.05 -0.09 -0.04 7.28 7.05 2hpyA1 PHE 91 HE2 -0.06 -0.00 -0.04 -0.04 7.38 7.24 2hpyA1 PHE 91 HZ -0.07 0.13 0.09 -0.04 7.32 7.43 2hpyA1 THR 92 H 0.17 0.40 -0.24 -0.55 8.28 8.07 2hpyA1 THR 92 HA 0.15 0.03 0.43 -0.75 4.39 4.24 2hpyA1 THR 92 HB 0.13 -0.06 0.03 -0.04 4.32 4.37 2hpyA1 THR 92 HG23 0.19 0.06 0.10 -0.04 1.22 1.53 2hpyA1 THR 93 H 0.15 0.22 -0.22 -0.55 8.28 7.87 2hpyA1 THR 93 HA 0.21 -0.01 0.33 -0.75 4.39 4.16 2hpyA1 THR 93 HB 0.22 0.15 0.27 -0.04 4.32 4.92 2hpyA1 THR 93 HG23 0.33 -0.01 -0.14 -0.04 1.22 1.37 2hpyA1 THR 94 H 0.16 0.55 0.07 -0.55 8.28 8.51 2hpyA1 THR 94 HA 0.04 0.03 0.34 -0.75 4.39 4.06 2hpyA1 THR 94 HB 0.07 -0.01 0.17 -0.04 4.32 4.51 2hpyA1 THR 94 HG23 -0.06 0.16 0.09 -0.04 1.22 1.38 2hpyA1 LEU 95 H 0.10 0.51 -0.60 -0.55 8.37 7.84 2hpyA1 LEU 95 HA 0.09 -0.01 0.61 -0.75 4.35 4.28 2hpyA1 LEU 95 HB2 0.10 0.01 0.11 -0.04 1.64 1.82 2hpyA1 LEU 95 HB3 0.13 0.26 0.26 -0.04 1.64 2.25 2hpyA1 LEU 95 HG 0.11 -0.04 -0.25 -0.04 1.64 1.41 2hpyA1 LEU 95 HD13 0.10 -0.03 0.07 -0.04 0.93 1.03 2hpyA1 LEU 95 HD23 0.21 -0.01 -0.08 -0.04 0.89 0.97 2hpyA1 TYR 96 H 0.19 0.72 0.30 -0.55 8.29 8.95 2hpyA1 TYR 96 HA -0.11 -0.03 0.43 -0.75 4.56 4.09 2hpyA1 TYR 96 HB2 -0.01 0.03 0.16 -0.04 3.06 3.20 2hpyA1 TYR 96 HB3 -0.08 0.01 0.13 -0.04 2.98 3.00 2hpyA1 TYR 96 HD2 -0.28 -0.01 -0.10 -0.04 7.15 6.72 2hpyA1 TYR 96 HE2 -0.35 -0.02 -0.01 -0.04 6.85 6.43 2hpyA1 THR 97 H 0.02 0.42 -0.47 -0.55 8.28 7.70 2hpyA1 THR 97 HA -0.24 0.07 0.38 -0.75 4.39 3.85 2hpyA1 THR 97 HB -0.17 0.19 0.07 -0.04 4.32 4.37 2hpyA1 THR 97 HG23 -0.61 -0.03 -0.31 -0.04 1.22 0.23 2hpyA1 SER 98 H -0.01 0.55 -0.12 -0.55 8.46 8.34 2hpyA1 SER 98 HA 0.12 0.00 0.46 -0.75 4.49 4.32 2hpyA1 SER 98 HB2 0.06 0.15 0.16 -0.04 3.95 4.28 2hpyA1 SER 98 HB3 0.05 -0.03 0.02 -0.04 3.93 3.92 2hpyA1 LEU 99 H -0.05 0.56 -0.22 -0.55 8.37 8.11 2hpyA1 LEU 99 HA 0.04 0.01 0.43 -0.75 4.35 4.07 2hpyA1 LEU 99 HB2 -0.19 0.11 0.16 -0.04 1.64 1.68 2hpyA1 LEU 99 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.50 2hpyA1 LEU 99 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2hpyA1 LEU 99 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2hpyA1 LEU 99 HD23 0.01 -0.02 0.03 -0.04 0.89 0.88 2hpyA1 HIS 100 H -0.07 0.34 -0.31 -0.55 8.41 7.83 2hpyA1 HIS 100 HA -0.09 0.15 0.82 -0.75 4.63 4.75 2hpyA1 HIS 100 HB2 -0.34 0.13 0.15 -0.04 3.26 3.17 2hpyA1 HIS 100 HB3 -0.12 -0.05 0.18 -0.04 3.20 3.18 2hpyA1 HIS 100 HD2 -0.10 -0.03 0.01 -0.04 6.97 6.81 2hpyA1 HIS 100 HE1 -0.26 -0.03 -0.05 -0.04 7.75 7.36 2hpyA1 GLY 101 H -0.00 0.25 -0.50 -0.55 8.43 7.63 2hpyA1 GLY 101 HA2 -0.33 0.02 0.33 -0.51 4.01 3.51 2hpyA1 GLY 101 HA3 -0.65 -0.10 0.36 -0.51 4.01 3.11 2hpyA1 TYR 102 H -0.14 0.23 -0.45 -0.55 8.29 7.39 2hpyA1 TYR 102 HA -0.18 0.19 0.54 -0.75 4.56 4.35 2hpyA1 TYR 102 HB2 -0.13 0.02 -0.00 -0.04 3.06 2.91 2hpyA1 TYR 102 HB3 -0.24 -0.05 -0.61 -0.04 2.98 2.04 2hpyA1 TYR 102 HD2 -0.05 0.17 -0.48 -0.04 7.15 6.75 2hpyA1 TYR 102 HE2 0.04 0.10 -0.39 -0.04 6.85 6.57 2hpyA1 PHE 103 H 0.09 0.54 0.20 -0.55 8.34 8.62 2hpyA1 PHE 103 HA -0.09 -0.05 0.43 -0.75 4.62 4.16 2hpyA1 PHE 103 HB2 0.12 0.23 0.20 -0.04 3.15 3.66 2hpyA1 PHE 103 HB3 0.39 -0.04 -0.02 -0.04 3.06 3.35 2hpyA1 PHE 103 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 2hpyA1 PHE 103 HE2 0.10 -0.05 -0.39 -0.04 7.38 7.00 2hpyA1 PHE 103 HZ 0.11 -0.09 -0.64 -0.04 7.32 6.65 2hpyA1 VAL 104 H -0.45 0.28 0.25 -0.55 8.24 7.77 2hpyA1 VAL 104 HA -0.40 0.15 0.29 -0.75 4.13 3.41 2hpyA1 VAL 104 HB -0.16 0.00 0.03 -0.04 2.12 1.94 2hpyA1 VAL 104 HG13 -0.52 0.07 0.03 -0.04 0.97 0.51 2hpyA1 VAL 104 HG23 -0.69 -0.01 -0.01 -0.04 0.95 0.20 2hpyA1 PHE 105 H -0.18 0.08 -0.08 -0.55 8.34 7.60 2hpyA1 PHE 105 HA 0.05 0.14 0.35 -0.75 4.62 4.41 2hpyA1 PHE 105 HB2 0.10 -0.06 0.08 -0.04 3.15 3.23 2hpyA1 PHE 105 HB3 0.03 -0.03 0.16 -0.04 3.06 3.17 2hpyA1 PHE 105 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.23 2hpyA1 PHE 105 HE2 -0.22 0.02 -0.02 -0.04 7.38 7.12 2hpyA1 PHE 105 HZ -0.47 0.02 -0.01 -0.04 7.32 6.82 2hpyA1 GLY 106 H 0.26 0.36 -1.34 -0.55 8.43 7.17 2hpyA1 GLY 106 HA2 0.25 0.16 0.31 -0.51 4.01 4.22 2hpyA1 GLY 106 HA3 -0.02 0.05 0.41 -0.51 4.01 3.94 2hpyA1 PRO 107 HA -0.34 0.05 0.42 -0.51 4.44 4.06 2hpyA1 PRO 107 HB2 -0.15 0.07 0.00 -0.04 2.28 2.16 2hpyA1 PRO 107 HB3 -0.42 0.07 0.12 -0.04 2.02 1.74 2hpyA1 PRO 107 HG2 -0.15 0.00 0.14 -0.04 2.03 1.98 2hpyA1 PRO 107 HG3 -0.22 0.06 0.09 -0.04 2.03 1.92 2hpyA1 PRO 107 HD2 -0.23 0.15 0.28 -0.04 3.68 3.84 2hpyA1 PRO 107 HD3 -0.84 0.11 0.17 -0.04 3.65 3.06 2hpyA1 THR 108 H -0.04 0.26 -0.07 -0.55 8.28 7.89 2hpyA1 THR 108 HA -0.00 0.05 0.36 -0.75 4.39 4.05 2hpyA1 THR 108 HB 0.06 0.08 0.15 -0.04 4.32 4.56 2hpyA1 THR 108 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 2hpyA1 GLY 109 H 0.20 0.43 -0.41 -0.55 8.43 8.11 2hpyA1 GLY 109 HA2 0.26 0.00 0.35 -0.51 4.01 4.11 2hpyA1 GLY 109 HA3 0.42 0.01 0.18 -0.51 4.01 4.11 2hpyA1 CYS 110 H -0.05 0.40 -0.24 -0.55 8.50 8.07 2hpyA1 CYS 110 HA -0.48 -0.06 0.15 -0.75 4.58 3.44 2hpyA1 CYS 110 HB2 -0.10 0.01 0.01 -0.04 2.97 2.85 2hpyA1 CYS 110 HB3 -0.01 0.16 -0.11 -0.04 2.97 2.97 2hpyA1 ASN 111 H 0.02 0.60 -0.49 -0.55 8.53 8.11 2hpyA1 ASN 111 HA -0.02 0.05 0.55 -0.75 4.76 4.59 2hpyA1 ASN 111 HB2 0.02 0.19 0.19 -0.04 2.88 3.25 2hpyA1 ASN 111 HB3 0.02 -0.06 0.03 -0.04 2.79 2.74 2hpyA1 ASN 111 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.95 2hpyA1 ASN 111 HD22 0.00 0.42 -0.14 -0.04 7.74 7.98 2hpyA1 LEU 112 H 0.11 0.49 0.07 -0.55 8.37 8.50 2hpyA1 LEU 112 HA 0.30 0.04 0.75 -0.75 4.35 4.68 2hpyA1 LEU 112 HB2 0.22 0.01 0.22 -0.04 1.64 2.05 2hpyA1 LEU 112 HB3 0.42 0.06 0.04 -0.04 1.64 2.12 2hpyA1 LEU 112 HG 0.11 0.11 0.05 -0.04 1.64 1.88 2hpyA1 LEU 112 HD13 0.10 -0.00 0.03 -0.04 0.93 1.02 2hpyA1 LEU 112 HD23 0.34 -0.00 -0.01 -0.04 0.89 1.19 2hpyA1 GLU 113 H 0.20 0.76 0.20 -0.55 8.60 9.21 2hpyA1 GLU 113 HA 0.23 -0.01 0.48 -0.75 4.29 4.23 2hpyA1 GLU 113 HB2 0.38 0.05 0.05 -0.04 2.09 2.53 2hpyA1 GLU 113 HB3 0.29 0.03 -0.09 -0.04 1.99 2.18 2hpyA1 GLU 113 HG2 0.25 -0.18 0.18 -0.04 2.34 2.55 2hpyA1 GLU 113 HG3 0.52 0.08 -0.02 -0.04 2.34 2.88 2hpyA1 GLY 114 H -0.04 0.09 -1.01 -0.55 8.43 6.93 2hpyA1 GLY 114 HA2 -0.02 0.18 0.69 -0.51 4.01 4.34 2hpyA1 GLY 114 HA3 -0.32 0.08 0.08 -0.51 4.01 3.33 2hpyA1 PHE 115 H -0.12 0.32 -0.11 -0.55 8.34 7.88 2hpyA1 PHE 115 HA -0.38 0.13 0.47 -0.75 4.62 4.09 2hpyA1 PHE 115 HB2 -0.28 0.24 0.26 -0.04 3.15 3.33 2hpyA1 PHE 115 HB3 -0.34 -0.20 0.39 -0.04 3.06 2.87 2hpyA1 PHE 115 HD2 -0.91 0.12 0.04 -0.04 7.28 6.49 2hpyA1 PHE 115 HE2 -0.30 -0.04 -0.31 -0.04 7.38 6.68 2hpyA1 PHE 115 HZ -0.13 -0.02 -0.07 -0.04 7.32 7.06 2hpyA1 PHE 116 H -0.05 0.23 0.13 -0.55 8.34 8.09 2hpyA1 PHE 116 HA -0.35 -0.01 0.34 -0.75 4.62 3.85 2hpyA1 PHE 116 HB2 0.10 0.07 0.04 -0.04 3.15 3.32 2hpyA1 PHE 116 HB3 0.06 0.00 -0.06 -0.04 3.06 3.02 2hpyA1 PHE 116 HD2 0.17 0.06 0.01 -0.04 7.28 7.48 2hpyA1 PHE 116 HE2 0.21 -0.02 0.03 -0.04 7.38 7.56 2hpyA1 PHE 116 HZ 0.20 -0.01 0.02 -0.04 7.32 7.49 2hpyA1 ALA 117 H 0.13 0.19 -0.71 -0.55 8.40 7.46 2hpyA1 ALA 117 HA 0.13 -0.04 0.36 -0.75 4.34 4.04 2hpyA1 ALA 117 HB3 0.13 0.05 0.03 -0.04 1.41 1.58 2hpyA1 THR 118 H -0.03 0.57 0.01 -0.55 8.28 8.28 2hpyA1 THR 118 HA 0.00 -0.05 0.38 -0.75 4.39 3.97 2hpyA1 THR 118 HB 0.03 0.08 0.17 -0.04 4.32 4.56 2hpyA1 THR 118 HG23 0.09 -0.02 -0.05 -0.04 1.22 1.21 2hpyA1 LEU 119 H -0.33 0.52 -0.48 -0.55 8.37 7.54 2hpyA1 LEU 119 HA -0.35 0.05 0.34 -0.75 4.35 3.64 2hpyA1 LEU 119 HB2 -1.00 -0.02 -0.15 -0.04 1.64 0.43 2hpyA1 LEU 119 HB3 -0.36 -0.03 0.25 -0.04 1.64 1.46 2hpyA1 LEU 119 HG -0.73 -0.01 -0.08 -0.04 1.64 0.78 2hpyA1 LEU 119 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.61 2hpyA1 LEU 119 HD23 -0.41 0.00 -0.19 -0.04 0.89 0.25 2hpyA1 GLY 120 H -0.16 0.48 0.15 -0.55 8.43 8.35 2hpyA1 GLY 120 HA2 -0.23 -0.09 0.34 -0.51 4.01 3.52 2hpyA1 GLY 120 HA3 -0.08 0.11 0.29 -0.51 4.01 3.82 2hpyA1 GLY 121 H -0.06 0.81 -0.29 -0.55 8.43 8.34 2hpyA1 GLY 121 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2hpyA1 GLY 121 HA3 -0.23 0.09 0.27 -0.51 4.01 3.63 2hpyA1 GLU 122 H -0.22 0.65 -0.16 -0.55 8.60 8.32 2hpyA1 GLU 122 HA -0.35 0.01 0.51 -0.75 4.29 3.71 2hpyA1 GLU 122 HB2 -0.19 0.42 0.32 -0.04 2.09 2.59 2hpyA1 GLU 122 HB3 -0.07 -0.18 0.02 -0.04 1.99 1.71 2hpyA1 GLU 122 HG2 -0.22 0.01 0.07 -0.04 2.34 2.16 2hpyA1 GLU 122 HG3 -0.19 0.04 0.04 -0.04 2.34 2.20 2hpyA1 ILE 123 H -0.24 0.50 -0.05 -0.55 8.25 7.91 2hpyA1 ILE 123 HA -0.15 -0.02 0.41 -0.75 4.18 3.68 2hpyA1 ILE 123 HB -0.29 0.14 0.12 -0.04 1.89 1.82 2hpyA1 ILE 123 HG12 -0.72 0.02 -0.10 -0.04 1.49 0.65 2hpyA1 ILE 123 HG13 -0.46 0.13 -0.08 -0.04 1.21 0.76 2hpyA1 ILE 123 HG23 -0.32 -0.02 -0.17 -0.04 0.93 0.37 2hpyA1 ILE 123 HD13 -1.15 -0.02 -0.09 -0.04 0.88 -0.42 2hpyA1 ALA 124 H -0.13 0.71 -0.22 -0.55 8.40 8.21 2hpyA1 ALA 124 HA -0.08 -0.03 0.35 -0.75 4.34 3.83 2hpyA1 ALA 124 HB3 0.09 0.05 0.04 -0.04 1.41 1.55 2hpyA1 LEU 125 H -0.28 0.33 -0.42 -0.55 8.37 7.45 2hpyA1 LEU 125 HA -1.03 0.05 0.50 -0.75 4.35 3.12 2hpyA1 LEU 125 HB2 -0.53 0.02 0.10 -0.04 1.64 1.18 2hpyA1 LEU 125 HB3 -0.56 0.17 0.28 -0.04 1.64 1.49 2hpyA1 LEU 125 HG -0.95 -0.08 -0.51 -0.04 1.64 0.05 2hpyA1 LEU 125 HD13 -0.65 -0.03 -0.08 -0.04 0.93 0.13 2hpyA1 LEU 125 HD23 -0.80 -0.01 -0.04 -0.04 0.89 0.00 2hpyA1 TRP 126 H -0.21 0.85 0.16 -0.55 7.97 8.22 2hpyA1 TRP 126 HA -0.14 -0.00 0.52 -0.75 4.62 4.24 2hpyA1 TRP 126 HB2 -0.26 0.14 0.20 -0.04 3.23 3.28 2hpyA1 TRP 126 HB3 -0.22 -0.13 0.04 -0.04 3.23 2.88 2hpyA1 TRP 126 HD1 -0.30 0.01 -0.14 -0.04 7.22 6.75 2hpyA1 TRP 126 HE1 -0.25 0.15 -0.26 -0.04 10.20 9.80 2hpyA1 TRP 126 HE3 -0.00 -0.13 0.10 -0.04 7.59 7.52 2hpyA1 TRP 126 HZ2 0.26 0.22 0.08 -0.04 7.44 7.97 2hpyA1 TRP 126 HZ3 0.07 -0.05 -0.01 -0.04 7.13 7.09 2hpyA1 TRP 126 HH2 0.05 0.01 -0.02 -0.04 7.19 7.18 2hpyA1 SER 127 H -0.02 0.98 -0.13 -0.55 8.46 8.74 2hpyA1 SER 127 HA 0.05 -0.10 0.34 -0.75 4.49 4.02 2hpyA1 SER 127 HB2 -0.07 0.15 0.06 -0.04 3.95 4.05 2hpyA1 SER 127 HB3 -0.04 -0.08 -0.02 -0.04 3.93 3.74 2hpyA1 LEU 128 H -0.14 0.38 -0.89 -0.55 8.37 7.18 2hpyA1 LEU 128 HA -0.09 0.04 0.49 -0.75 4.35 4.04 2hpyA1 LEU 128 HB2 -0.35 0.35 0.16 -0.04 1.64 1.76 2hpyA1 LEU 128 HB3 -0.21 -0.11 -0.02 -0.04 1.64 1.26 2hpyA1 LEU 128 HG -0.21 0.23 0.03 -0.04 1.64 1.65 2hpyA1 LEU 128 HD13 -0.44 0.00 0.01 -0.04 0.93 0.46 2hpyA1 LEU 128 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 2hpyA1 VAL 129 H 0.05 0.46 -0.07 -0.55 8.24 8.14 2hpyA1 VAL 129 HA 0.03 0.11 0.64 -0.75 4.13 4.15 2hpyA1 VAL 129 HB 0.42 0.08 0.20 -0.04 2.12 2.78 2hpyA1 VAL 129 HG13 0.21 -0.01 -0.06 -0.04 0.97 1.07 2hpyA1 VAL 129 HG23 0.09 0.06 0.04 -0.04 0.95 1.09 2hpyA1 VAL 130 H 0.15 0.60 0.01 -0.55 8.24 8.45 2hpyA1 VAL 130 HA 0.04 -0.01 0.35 -0.75 4.13 3.76 2hpyA1 VAL 130 HB 0.08 0.16 0.01 -0.04 2.12 2.33 2hpyA1 VAL 130 HG13 0.02 -0.04 0.10 -0.04 0.97 1.01 2hpyA1 VAL 130 HG23 0.29 0.06 0.04 -0.04 0.95 1.29 2hpyA1 LEU 131 H 0.01 0.07 -1.35 -0.55 8.37 6.55 2hpyA1 LEU 131 HA -0.05 0.05 0.75 -0.75 4.35 4.35 2hpyA1 LEU 131 HB2 -0.03 0.22 0.09 -0.04 1.64 1.87 2hpyA1 LEU 131 HB3 -0.03 0.05 -0.05 -0.04 1.64 1.57 2hpyA1 LEU 131 HG -0.04 -0.07 0.01 -0.04 1.64 1.51 2hpyA1 LEU 131 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 2hpyA1 LEU 131 HD23 -0.06 0.03 -0.05 -0.04 0.89 0.77 2hpyA1 ALA 132 H -0.00 0.35 0.02 -0.55 8.40 8.23 2hpyA1 ALA 132 HA 0.02 0.04 0.42 -0.75 4.34 4.07 2hpyA1 ALA 132 HB3 0.01 0.05 0.22 -0.04 1.41 1.64 2hpyA1 ILE 133 H 0.04 0.64 0.03 -0.55 8.25 8.40 2hpyA1 ILE 133 HA 0.11 0.08 0.42 -0.75 4.18 4.04 2hpyA1 ILE 133 HB 0.01 -0.05 0.08 -0.04 1.89 1.88 2hpyA1 ILE 133 HG12 0.04 0.21 0.08 -0.04 1.49 1.78 2hpyA1 ILE 133 HG13 0.01 -0.03 0.00 -0.04 1.21 1.15 2hpyA1 ILE 133 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.85 2hpyA1 ILE 133 HD13 0.02 -0.00 0.03 -0.04 0.88 0.89 2hpyA1 GLU 134 H -0.06 0.23 -0.29 -0.55 8.60 7.93 2hpyA1 GLU 134 HA 0.01 -0.05 0.30 -0.75 4.29 3.80 2hpyA1 GLU 134 HB2 -0.49 0.05 0.11 -0.04 2.09 1.72 2hpyA1 GLU 134 HB3 -0.14 0.17 0.07 -0.04 1.99 2.05 2hpyA1 GLU 134 HG2 -0.66 -0.08 0.05 -0.04 2.34 1.61 2hpyA1 GLU 134 HG3 -0.37 -0.06 0.03 -0.04 2.34 1.90 2hpyA1 ARG 135 H 0.05 0.55 -0.48 -0.55 8.46 8.03 2hpyA1 ARG 135 HA 0.08 -0.04 0.44 -0.75 4.34 4.07 2hpyA1 ARG 135 HB2 0.04 0.20 0.16 -0.04 1.90 2.27 2hpyA1 ARG 135 HB3 0.09 0.14 0.11 -0.04 1.80 2.10 2hpyA1 ARG 135 HG2 0.06 0.00 0.01 -0.04 1.67 1.69 2hpyA1 ARG 135 HG3 0.06 -0.07 0.06 -0.04 1.67 1.68 2hpyA1 ARG 135 HD2 0.03 0.03 0.00 -0.04 3.22 3.24 2hpyA1 ARG 135 HD3 0.04 -0.02 -0.12 -0.04 3.22 3.07 2hpyA1 TYR 136 H 0.23 0.65 -0.06 -0.55 8.29 8.56 2hpyA1 TYR 136 HA 0.04 -0.02 0.56 -0.75 4.56 4.39 2hpyA1 TYR 136 HB2 0.05 0.06 0.19 -0.04 3.06 3.32 2hpyA1 TYR 136 HB3 0.08 0.09 0.27 -0.04 2.98 3.37 2hpyA1 TYR 136 HD2 0.03 0.02 -0.04 -0.04 7.15 7.12 2hpyA1 TYR 136 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.78 2hpyA1 VAL 137 H 0.29 0.56 -0.01 -0.55 8.24 8.54 2hpyA1 VAL 137 HA 0.02 0.03 0.34 -0.75 4.13 3.77 2hpyA1 VAL 137 HB 0.67 0.08 0.04 -0.04 2.12 2.87 2hpyA1 VAL 137 HG13 -0.07 -0.03 -0.02 -0.04 0.97 0.81 2hpyA1 VAL 137 HG23 0.32 0.01 -0.07 -0.04 0.95 1.18 2hpyA1 VAL 138 H 0.11 0.24 -0.64 -0.55 8.24 7.40 2hpyA1 VAL 138 HA 0.07 0.19 1.02 -0.75 4.13 4.65 2hpyA1 VAL 138 HB 0.08 -0.06 0.07 -0.04 2.12 2.17 2hpyA1 VAL 138 HG13 0.25 0.05 -0.04 -0.04 0.97 1.20 2hpyA1 VAL 138 HG23 0.08 0.03 -0.01 -0.04 0.95 1.00 2hpyA1 VAL 139 H -0.01 0.42 0.10 -0.55 8.24 8.20 2hpyA1 VAL 139 HA -0.03 0.10 0.73 -0.75 4.13 4.18 2hpyA1 VAL 139 HB -0.03 0.10 0.30 -0.04 2.12 2.45 2hpyA1 VAL 139 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.84 2hpyA1 VAL 139 HG23 0.01 -0.01 0.07 -0.04 0.95 0.98 2hpyA1 CYS 140 H -0.30 0.39 0.22 -0.55 8.50 8.27 2hpyA1 CYS 140 HA -0.15 0.10 0.62 -0.75 4.58 4.40 2hpyA1 CYS 140 HB2 -1.23 0.06 0.08 -0.04 2.97 1.83 2hpyA1 CYS 140 HB3 -0.35 -0.02 0.10 -0.04 2.97 2.66 2hpyA1 LYS 141 H -0.14 -0.06 -1.12 -0.55 8.42 6.55 2hpyA1 LYS 141 HA -0.06 0.31 0.16 -0.75 4.32 3.98 2hpyA1 LYS 141 HB2 -0.04 0.13 -0.15 -0.04 1.87 1.78 2hpyA1 LYS 141 HB3 -0.04 -0.00 -0.01 -0.04 1.79 1.70 2hpyA1 LYS 141 HG2 -0.00 0.07 -0.06 -0.04 1.46 1.43 2hpyA1 LYS 141 HG3 0.01 0.08 0.08 -0.04 1.46 1.60 2hpyA1 LYS 141 HD2 -0.00 0.05 0.04 -0.04 1.69 1.73 2hpyA1 LYS 141 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 2hpyA1 LYS 141 HE2 0.01 -0.15 -0.13 -0.04 2.99 2.68 2hpyA1 LYS 141 HE3 0.01 0.09 0.03 -0.04 2.99 3.08 2hpyA1 PRO 142 HA -0.02 0.13 0.45 -0.51 4.44 4.49 2hpyA1 PRO 142 HB2 -0.04 -0.08 0.00 -0.04 2.28 2.11 2hpyA1 PRO 142 HB3 0.04 -0.01 0.04 -0.04 2.02 2.05 2hpyA1 PRO 142 HG2 0.15 -0.06 -0.07 -0.04 2.03 2.00 2hpyA1 PRO 142 HG3 -0.02 0.09 -0.13 -0.04 2.03 1.93 2hpyA1 PRO 142 HD2 -0.03 0.05 0.20 -0.04 3.68 3.86 2hpyA1 PRO 142 HD3 -0.23 0.18 -0.21 -0.04 3.65 3.34 2hpyA1 MET 143 H -0.02 0.06 -0.15 -0.55 8.47 7.82 2hpyA1 MET 143 HA -0.02 0.21 0.80 -0.75 4.52 4.76 2hpyA1 MET 143 HB2 0.08 0.01 0.08 -0.04 2.15 2.28 2hpyA1 MET 143 HB3 0.07 -0.30 0.13 -0.04 2.03 1.89 2hpyA1 MET 143 HG2 -0.06 -0.02 -0.01 -0.04 2.63 2.50 2hpyA1 MET 143 HG3 -0.05 0.06 0.02 -0.04 2.56 2.55 2hpyA1 MET 143 HE3 -0.07 0.04 -0.17 -0.04 2.10 1.86 2hpyA1 SER 144 H 0.02 0.08 0.14 -0.55 8.46 8.16 2hpyA1 SER 144 HA 0.01 0.32 0.88 -0.75 4.49 4.94 2hpyA1 SER 144 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 2hpyA1 SER 144 HB3 0.00 0.01 0.15 -0.04 3.93 4.06 2hpyA1 ASN 145 H 0.05 -0.10 -0.00 -0.55 8.53 7.94 2hpyA1 ASN 145 HA 0.00 0.17 0.44 -0.75 4.76 4.62 2hpyA1 ASN 145 HB2 0.00 -0.01 0.19 -0.04 2.88 3.03 2hpyA1 ASN 145 HB3 0.01 0.18 -0.02 -0.04 2.79 2.91 2hpyA1 ASN 145 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 2hpyA1 ASN 145 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2hpyA1 PHE 146 H 0.10 0.13 0.01 -0.55 8.34 8.03 2hpyA1 PHE 146 HA -0.07 0.22 0.91 -0.75 4.62 4.93 2hpyA1 PHE 146 HB2 -0.09 -0.05 0.02 -0.04 3.15 2.99 2hpyA1 PHE 146 HB3 -0.14 0.04 0.02 -0.04 3.06 2.95 2hpyA1 PHE 146 HD2 -0.27 0.06 -0.11 -0.04 7.28 6.92 2hpyA1 PHE 146 HE2 -1.08 -0.01 -0.06 -0.04 7.38 6.19 2hpyA1 PHE 146 HZ -0.40 -0.06 -0.06 -0.04 7.32 6.76 2hpyA1 ARG 147 H -1.68 0.22 0.09 -0.55 8.46 6.54 2hpyA1 ARG 147 HA -0.39 0.09 0.57 -0.75 4.34 3.85 2hpyA1 ARG 147 HB2 -0.20 0.12 -0.33 -0.04 1.90 1.45 2hpyA1 ARG 147 HB3 -0.29 -0.04 -0.03 -0.04 1.80 1.40 2hpyA1 ARG 147 HG2 -0.11 0.09 -0.10 -0.04 1.67 1.51 2hpyA1 ARG 147 HG3 -0.08 0.03 0.03 -0.04 1.67 1.61 2hpyA1 ARG 147 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.09 2hpyA1 ARG 147 HD3 -0.08 0.00 -0.06 -0.04 3.22 3.04 2hpyA1 PHE 148 H -0.18 0.17 0.11 -0.55 8.34 7.89 2hpyA1 PHE 148 HA 0.40 -0.03 0.50 -0.75 4.62 4.74 2hpyA1 PHE 148 HB2 0.07 0.01 0.17 -0.04 3.15 3.37 2hpyA1 PHE 148 HB3 0.15 0.02 0.06 -0.04 3.06 3.25 2hpyA1 PHE 148 HD2 0.26 -0.01 0.05 -0.04 7.28 7.54 2hpyA1 PHE 148 HE2 0.12 0.10 -0.00 -0.04 7.38 7.56 2hpyA1 PHE 148 HZ 0.12 0.01 -0.07 -0.04 7.32 7.33 2hpyA1 GLY 149 H -0.83 0.01 0.28 -0.55 8.43 7.35 2hpyA1 GLY 149 HA2 -0.14 0.29 0.76 -0.51 4.01 4.40 2hpyA1 GLY 149 HA3 -0.36 0.01 0.43 -0.51 4.01 3.58 2hpyA1 GLU 150 H -0.09 0.24 0.18 -0.55 8.60 8.38 2hpyA1 GLU 150 HA -0.17 0.18 0.42 -0.75 4.29 3.96 2hpyA1 GLU 150 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.13 2hpyA1 GLU 150 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.94 2hpyA1 GLU 150 HG2 0.45 0.11 0.07 -0.04 2.34 2.93 2hpyA1 GLU 150 HG3 0.12 0.00 0.08 -0.04 2.34 2.50 2hpyA1 ASN 151 H -0.17 0.04 -0.19 -0.55 8.53 7.66 2hpyA1 ASN 151 HA -0.07 0.15 0.39 -0.75 4.76 4.48 2hpyA1 ASN 151 HB2 0.02 0.07 0.00 -0.04 2.88 2.94 2hpyA1 ASN 151 HB3 -0.05 0.07 0.08 -0.04 2.79 2.85 2hpyA1 ASN 151 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2hpyA1 ASN 151 HD22 0.11 0.07 -0.02 -0.04 7.74 7.86 2hpyA1 HIS 152 H -0.20 0.07 -0.22 -0.55 8.41 7.51 2hpyA1 HIS 152 HA 0.05 0.09 0.39 -0.75 4.63 4.40 2hpyA1 HIS 152 HB2 0.22 0.13 0.14 -0.04 3.26 3.72 2hpyA1 HIS 152 HB3 0.29 0.04 0.07 -0.04 3.20 3.56 2hpyA1 HIS 152 HD2 0.09 0.02 -0.05 -0.04 6.97 6.98 2hpyA1 HIS 152 HE1 0.00 0.15 0.06 -0.04 7.75 7.92 2hpyA1 ALA 153 H -0.06 0.42 -0.18 -0.55 8.40 8.03 2hpyA1 ALA 153 HA -0.06 0.00 0.42 -0.75 4.34 3.96 2hpyA1 ALA 153 HB3 -0.38 0.05 0.06 -0.04 1.41 1.10 2hpyA1 ILE 154 H -0.22 0.42 -0.44 -0.55 8.25 7.46 2hpyA1 ILE 154 HA -0.06 0.04 0.50 -0.75 4.18 3.90 2hpyA1 ILE 154 HB -0.08 0.14 0.10 -0.04 1.89 2.01 2hpyA1 ILE 154 HG12 -0.25 -0.04 -0.02 -0.04 1.49 1.14 2hpyA1 ILE 154 HG13 -0.45 0.51 0.14 -0.04 1.21 1.37 2hpyA1 ILE 154 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.87 2hpyA1 ILE 154 HD13 -0.05 -0.04 -0.06 -0.04 0.88 0.70 2hpyA1 MET 155 H 0.02 0.37 -0.32 -0.55 8.47 7.99 2hpyA1 MET 155 HA 0.05 0.07 0.61 -0.75 4.52 4.50 2hpyA1 MET 155 HB2 0.05 0.12 0.24 -0.04 2.15 2.52 2hpyA1 MET 155 HB3 0.02 -0.05 0.03 -0.04 2.03 2.00 2hpyA1 MET 155 HG2 0.05 -0.01 -0.01 -0.04 2.63 2.62 2hpyA1 MET 155 HG3 0.10 0.16 -0.01 -0.04 2.56 2.76 2hpyA1 MET 155 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 2hpyA1 GLY 156 H 0.04 0.51 0.03 -0.55 8.43 8.47 2hpyA1 GLY 156 HA2 0.15 0.00 0.41 -0.51 4.01 4.06 2hpyA1 GLY 156 HA3 0.08 0.09 0.35 -0.51 4.01 4.01 2hpyA1 VAL 157 H 0.09 0.58 -0.13 -0.55 8.24 8.23 2hpyA1 VAL 157 HA 0.25 -0.01 0.28 -0.75 4.13 3.90 2hpyA1 VAL 157 HB 0.10 0.06 0.13 -0.04 2.12 2.37 2hpyA1 VAL 157 HG13 0.21 -0.00 -0.16 -0.04 0.97 0.98 2hpyA1 VAL 157 HG23 0.17 0.09 -0.00 -0.04 0.95 1.16 2hpyA1 ALA 158 H 0.11 0.55 -0.34 -0.55 8.40 8.18 2hpyA1 ALA 158 HA 0.11 -0.00 0.41 -0.75 4.34 4.10 2hpyA1 ALA 158 HB3 0.06 0.02 0.14 -0.04 1.41 1.58 2hpyA1 PHE 159 H 0.24 0.62 -0.26 -0.55 8.34 8.38 2hpyA1 PHE 159 HA -0.05 -0.01 0.47 -0.75 4.62 4.28 2hpyA1 PHE 159 HB2 -0.05 0.00 0.10 -0.04 3.15 3.17 2hpyA1 PHE 159 HB3 -0.04 0.15 0.37 -0.04 3.06 3.49 2hpyA1 PHE 159 HD2 -0.12 -0.00 0.02 -0.04 7.28 7.14 2hpyA1 PHE 159 HE2 -0.23 0.00 -0.02 -0.04 7.38 7.09 2hpyA1 PHE 159 HZ -0.50 0.02 -0.02 -0.04 7.32 6.78 2hpyA1 THR 160 H 0.07 0.77 0.13 -0.55 8.28 8.69 2hpyA1 THR 160 HA -0.64 -0.03 0.35 -0.75 4.39 3.32 2hpyA1 THR 160 HB -0.08 -0.03 0.04 -0.04 4.32 4.20 2hpyA1 THR 160 HG23 0.10 0.04 -0.14 -0.04 1.22 1.18 2hpyA1 TRP 161 H 0.21 0.45 -0.57 -0.55 7.97 7.50 2hpyA1 TRP 161 HA -0.08 0.00 0.49 -0.75 4.62 4.28 2hpyA1 TRP 161 HB2 -0.04 0.19 0.12 -0.04 3.23 3.46 2hpyA1 TRP 161 HB3 -0.04 -0.05 -0.02 -0.04 3.23 3.07 2hpyA1 TRP 161 HD1 0.00 0.45 0.06 -0.04 7.22 7.69 2hpyA1 TRP 161 HE1 0.03 -0.03 -0.02 -0.04 10.20 10.14 2hpyA1 TRP 161 HE3 -0.06 -0.00 0.03 -0.04 7.59 7.52 2hpyA1 TRP 161 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.42 2hpyA1 TRP 161 HZ3 -0.18 -0.01 -0.02 -0.04 7.13 6.88 2hpyA1 TRP 161 HH2 -0.29 -0.01 -0.06 -0.04 7.19 6.79 2hpyA1 VAL 162 H -0.07 0.50 -0.19 -0.55 8.24 7.92 2hpyA1 VAL 162 HA 0.03 0.06 0.68 -0.75 4.13 4.15 2hpyA1 VAL 162 HB -0.12 0.09 0.28 -0.04 2.12 2.34 2hpyA1 VAL 162 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 2hpyA1 VAL 162 HG23 0.06 0.09 0.06 -0.04 0.95 1.12 2hpyA1 MET 163 H -0.62 0.63 0.14 -0.55 8.47 8.07 2hpyA1 MET 163 HA -0.31 0.06 0.39 -0.75 4.52 3.91 2hpyA1 MET 163 HB2 -1.65 -0.02 0.13 -0.04 2.15 0.56 2hpyA1 MET 163 HB3 -1.74 0.04 -0.03 -0.04 2.03 0.26 2hpyA1 MET 163 HG2 -1.71 0.06 0.03 -0.04 2.63 0.97 2hpyA1 MET 163 HG3 -2.34 -0.04 -0.01 -0.04 2.56 0.13 2hpyA1 MET 163 HE3 -0.34 0.01 0.02 -0.04 2.10 1.75 2hpyA1 ALA 164 H -0.27 0.49 -0.14 -0.55 8.40 7.93 2hpyA1 ALA 164 HA 0.01 0.08 0.33 -0.75 4.34 4.01 2hpyA1 ALA 164 HB3 -0.16 0.03 -0.01 -0.04 1.41 1.22 2hpyA1 LEU 165 H -0.09 0.25 -0.56 -0.55 8.37 7.42 2hpyA1 LEU 165 HA 0.02 -0.05 0.46 -0.75 4.35 4.01 2hpyA1 LEU 165 HB2 0.08 0.64 0.30 -0.04 1.64 2.62 2hpyA1 LEU 165 HB3 0.06 0.08 0.13 -0.04 1.64 1.88 2hpyA1 LEU 165 HG 0.16 0.01 0.06 -0.04 1.64 1.82 2hpyA1 LEU 165 HD13 0.12 -0.04 -0.01 -0.04 0.93 0.96 2hpyA1 LEU 165 HD23 0.19 -0.03 0.04 -0.04 0.89 1.05 2hpyA1 ALA 166 H -0.01 0.47 -0.41 -0.55 8.40 7.91 2hpyA1 ALA 166 HA 0.14 -0.02 0.41 -0.75 4.34 4.12 2hpyA1 ALA 166 HB3 0.13 0.05 0.19 -0.04 1.41 1.73 2hpyA1 CYS 167 H 0.10 -0.10 -0.75 -0.55 8.50 7.20 2hpyA1 CYS 167 HA 0.38 0.03 0.46 -0.75 4.58 4.71 2hpyA1 CYS 167 HB2 -0.04 -0.08 0.08 -0.04 2.97 2.89 2hpyA1 CYS 167 HB3 -0.37 0.12 -0.43 -0.04 2.97 2.25 2hpyA1 ALA 168 H 0.09 0.06 0.15 -0.55 8.40 8.15 2hpyA1 ALA 168 HA 0.24 0.18 0.81 -0.75 4.34 4.81 2hpyA1 ALA 168 HB3 -0.17 0.01 -0.08 -0.04 1.41 1.13 2hpyA1 ALA 169 H 0.22 0.24 0.17 -0.55 8.40 8.48 2hpyA1 ALA 169 HA 0.25 0.10 0.62 -0.75 4.34 4.55 2hpyA1 ALA 169 HB3 0.16 0.01 0.09 -0.04 1.41 1.63 2hpyA1 PRO 170 HA 0.11 0.03 0.40 -0.51 4.44 4.47 2hpyA1 PRO 170 HB2 0.01 0.16 -0.03 -0.04 2.28 2.38 2hpyA1 PRO 170 HB3 0.33 -0.01 0.00 -0.04 2.02 2.30 2hpyA1 PRO 170 HG2 0.41 0.14 -0.17 -0.04 2.03 2.37 2hpyA1 PRO 170 HG3 0.26 0.01 -0.06 -0.04 2.03 2.20 2hpyA1 PRO 170 HD2 0.23 0.04 -0.50 -0.04 3.68 3.39 2hpyA1 PRO 170 HD3 0.19 0.14 0.10 -0.04 3.65 4.04 2hpyA1 PRO 171 HA -0.32 0.28 0.01 -0.51 4.44 3.90 2hpyA1 PRO 171 HB2 -0.80 0.05 -0.23 -0.04 2.28 1.26 2hpyA1 PRO 171 HB3 -0.80 -0.14 -0.25 -0.04 2.02 0.79 2hpyA1 PRO 171 HG2 -0.36 0.06 -0.08 -0.04 2.03 1.61 2hpyA1 PRO 171 HG3 -1.15 0.08 -0.05 -0.04 2.03 0.87 2hpyA1 PRO 171 HD2 0.04 0.15 -0.58 -0.04 3.68 3.24 2hpyA1 PRO 171 HD3 -0.11 0.08 -0.12 -0.04 3.65 3.46 2hpyA1 LEU 172 H 0.00 0.36 -1.16 -0.55 8.37 7.03 2hpyA1 LEU 172 HA 0.02 0.06 0.68 -0.75 4.35 4.36 2hpyA1 LEU 172 HB2 -0.02 0.35 0.08 -0.04 1.64 2.01 2hpyA1 LEU 172 HB3 -0.07 -0.11 0.08 -0.04 1.64 1.50 2hpyA1 LEU 172 HG 0.19 0.05 -0.14 -0.04 1.64 1.69 2hpyA1 LEU 172 HD13 -0.57 -0.04 0.04 -0.04 0.93 0.32 2hpyA1 LEU 172 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 2hpyA1 VAL 173 H -0.00 0.77 0.06 -0.55 8.24 8.52 2hpyA1 VAL 173 HA -0.00 0.14 0.86 -0.75 4.13 4.37 2hpyA1 VAL 173 HB 0.01 -0.06 0.19 -0.04 2.12 2.22 2hpyA1 VAL 173 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2hpyA1 VAL 173 HG23 0.05 0.02 0.10 -0.04 0.95 1.07 2hpyA1 GLY 174 H -0.01 0.19 -0.18 -0.55 8.43 7.88 2hpyA1 GLY 174 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.81 2hpyA1 GLY 174 HA3 0.01 0.10 0.51 -0.51 4.01 4.12 2hpyA1 TRP 175 H 0.10 0.24 -0.36 -0.55 7.97 7.41 2hpyA1 TRP 175 HA -0.11 0.37 1.05 -0.75 4.62 5.17 2hpyA1 TRP 175 HB2 -0.07 -0.01 -0.01 -0.04 3.23 3.10 2hpyA1 TRP 175 HB3 -0.18 -0.08 0.01 -0.04 3.23 2.94 2hpyA1 TRP 175 HD1 -0.03 0.41 0.17 -0.04 7.22 7.73 2hpyA1 TRP 175 HE1 0.14 -0.07 0.11 -0.04 10.20 10.33 2hpyA1 TRP 175 HE3 0.07 0.01 -0.03 -0.04 7.59 7.60 2hpyA1 TRP 175 HZ2 0.12 -0.10 -0.32 -0.04 7.44 7.10 2hpyA1 TRP 175 HZ3 -0.54 0.03 -0.01 -0.04 7.13 6.57 2hpyA1 TRP 175 HH2 -0.33 -0.01 -0.03 -0.04 7.19 6.78 2hpyA1 SER 176 H 0.13 0.50 -0.03 -0.55 8.46 8.51 2hpyA1 SER 176 HA -0.07 -0.08 0.14 -0.75 4.49 3.73 2hpyA1 SER 176 HB2 -0.74 -0.03 -0.19 -0.04 3.95 2.95 2hpyA1 SER 176 HB3 -1.01 0.19 0.19 -0.04 3.93 3.26 2hpyA1 ARG 177 H -0.20 0.14 0.19 -0.55 8.46 8.05 2hpyA1 ARG 177 HA -0.23 0.33 0.57 -0.75 4.34 4.25 2hpyA1 ARG 177 HB2 0.01 0.07 0.01 -0.04 1.90 1.95 2hpyA1 ARG 177 HB3 0.01 0.09 -0.22 -0.04 1.80 1.63 2hpyA1 ARG 177 HG2 0.06 -0.17 -0.19 -0.04 1.67 1.33 2hpyA1 ARG 177 HG3 0.02 0.02 -0.37 -0.04 1.67 1.29 2hpyA1 ARG 177 HD2 0.06 0.10 -0.14 -0.04 3.22 3.20 2hpyA1 ARG 177 HD3 0.18 -0.00 -0.14 -0.04 3.22 3.21 2hpyA1 TYR 178 H 0.01 0.21 0.09 -0.55 8.29 8.05 2hpyA1 TYR 178 HA 0.03 0.49 0.79 -0.75 4.56 5.11 2hpyA1 TYR 178 HB2 0.03 -0.05 -0.01 -0.04 3.06 2.98 2hpyA1 TYR 178 HB3 0.05 0.03 -0.13 -0.04 2.98 2.88 2hpyA1 TYR 178 HD2 0.06 -0.02 -0.22 -0.04 7.15 6.93 2hpyA1 TYR 178 HE2 0.11 0.01 -0.16 -0.04 6.85 6.77 2hpyA1 ILE 179 H 0.14 0.67 0.27 -0.55 8.25 8.79 2hpyA1 ILE 179 HA 0.14 0.21 0.84 -0.75 4.18 4.62 2hpyA1 ILE 179 HB 0.08 0.09 0.06 -0.04 1.89 2.07 2hpyA1 ILE 179 HG12 -0.08 -0.01 -0.14 -0.04 1.49 1.22 2hpyA1 ILE 179 HG13 -0.12 0.23 -0.29 -0.04 1.21 1.00 2hpyA1 ILE 179 HG23 0.03 0.01 -0.42 -0.04 0.93 0.51 2hpyA1 ILE 179 HD13 -0.34 -0.06 -0.11 -0.04 0.88 0.33 2hpyA1 PRO 180 HA 0.21 0.34 0.77 -0.51 4.44 5.24 2hpyA1 PRO 180 HB2 0.25 -0.05 -0.06 -0.04 2.28 2.38 2hpyA1 PRO 180 HB3 0.39 0.01 -0.09 -0.04 2.02 2.29 2hpyA1 PRO 180 HG2 -0.02 -0.05 0.06 -0.04 2.03 1.98 2hpyA1 PRO 180 HG3 -0.32 0.03 -0.01 -0.04 2.03 1.69 2hpyA1 PRO 180 HD2 0.08 0.14 0.25 -0.04 3.68 4.11 2hpyA1 PRO 180 HD3 0.00 0.14 0.08 -0.04 3.65 3.84 2hpyA1 GLU 181 H 0.24 0.58 0.31 -0.55 8.60 9.18 2hpyA1 GLU 181 HA 0.21 0.26 0.94 -0.75 4.29 4.94 2hpyA1 GLU 181 HB2 0.28 -0.04 -0.11 -0.04 2.09 2.18 2hpyA1 GLU 181 HB3 0.36 -0.08 0.03 -0.04 1.99 2.26 2hpyA1 GLU 181 HG2 0.53 0.03 -0.12 -0.04 2.34 2.74 2hpyA1 GLU 181 HG3 0.28 0.09 -0.22 -0.04 2.34 2.45 2hpyA1 GLY 182 H 0.29 0.17 0.13 -0.55 8.43 8.48 2hpyA1 GLY 182 HA2 0.19 0.10 0.47 -0.51 4.01 4.26 2hpyA1 GLY 182 HA3 0.15 -0.03 0.47 -0.51 4.01 4.09 2hpyA1 MET 183 H 0.02 0.11 0.21 -0.55 8.47 8.26 2hpyA1 MET 183 HA -0.04 0.11 0.44 -0.75 4.52 4.28 2hpyA1 MET 183 HB2 -0.27 -0.04 0.03 -0.04 2.15 1.83 2hpyA1 MET 183 HB3 -0.50 0.07 0.04 -0.04 2.03 1.60 2hpyA1 MET 183 HG2 -0.27 0.05 -0.07 -0.04 2.63 2.29 2hpyA1 MET 183 HG3 -0.19 -0.07 -0.08 -0.04 2.56 2.18 2hpyA1 MET 183 HE3 -0.31 -0.01 -0.06 -0.04 2.10 1.68 2hpyA1 GLN 184 H 0.11 0.40 -0.60 -0.55 8.47 7.83 2hpyA1 GLN 184 HA 0.17 0.01 0.11 -0.75 4.36 3.90 2hpyA1 GLN 184 HB2 0.02 0.22 0.39 -0.04 2.15 2.73 2hpyA1 GLN 184 HB3 0.04 -0.08 0.14 -0.04 2.02 2.08 2hpyA1 GLN 184 HG2 0.01 -0.02 -0.73 -0.04 2.40 1.62 2hpyA1 GLN 184 HG3 -0.05 -0.03 -0.09 -0.04 2.39 2.18 2hpyA1 GLN 184 HE21 0.13 0.01 -0.11 -0.04 6.97 6.96 2hpyA1 GLN 184 HE22 0.10 0.69 -0.09 -0.04 7.69 8.35 2hpyA1 CYS 185 H 0.15 -0.02 0.10 -0.55 8.50 8.18 2hpyA1 CYS 185 HA -0.28 0.21 0.64 -0.75 4.58 4.40 2hpyA1 CYS 185 HB2 0.30 -0.04 -0.07 -0.04 2.97 3.11 2hpyA1 CYS 185 HB3 0.10 0.07 -0.03 -0.04 2.97 3.07 2hpyA1 SER 186 H 0.24 -0.02 0.19 -0.55 8.46 8.33 2hpyA1 SER 186 HA 0.26 0.24 0.85 -0.75 4.49 5.08 2hpyA1 SER 186 HB2 0.03 0.16 -0.00 -0.04 3.95 4.09 2hpyA1 SER 186 HB3 -0.17 0.06 -0.06 -0.04 3.93 3.71 2hpyA1 CYS 187 H 0.21 0.30 0.02 -0.55 8.50 8.48 2hpyA1 CYS 187 HA 0.19 0.14 0.65 -0.75 4.58 4.80 2hpyA1 CYS 187 HB2 0.06 -0.01 -0.17 -0.04 2.97 2.81 2hpyA1 CYS 187 HB3 0.12 0.04 -0.16 -0.04 2.97 2.92 2hpyA1 GLY 188 H 0.23 0.51 0.22 -0.55 8.43 8.84 2hpyA1 GLY 188 HA2 0.36 0.15 0.60 -0.51 4.01 4.61 2hpyA1 GLY 188 HA3 0.34 -0.01 0.35 -0.51 4.01 4.18 2hpyA1 ILE 189 H 0.21 0.07 0.14 -0.55 8.25 8.13 2hpyA1 ILE 189 HA -0.12 0.27 0.54 -0.75 4.18 4.12 2hpyA1 ILE 189 HB 0.15 -0.04 0.08 -0.04 1.89 2.05 2hpyA1 ILE 189 HG12 0.40 0.04 -0.01 -0.04 1.49 1.88 2hpyA1 ILE 189 HG13 0.03 0.02 0.01 -0.04 1.21 1.23 2hpyA1 ILE 189 HG23 -0.06 -0.07 -0.15 -0.04 0.93 0.62 2hpyA1 ILE 189 HD13 0.18 0.02 -0.10 -0.04 0.88 0.94 2hpyA1 ASP 190 H -0.13 0.12 0.19 -0.55 8.40 8.04 2hpyA1 ASP 190 HA -0.04 0.14 1.01 -0.75 4.63 4.98 2hpyA1 ASP 190 HB2 -0.01 0.13 0.03 -0.04 2.71 2.82 2hpyA1 ASP 190 HB3 0.03 -0.03 0.17 -0.04 2.70 2.84 2hpyA1 TYR 191 H -0.20 0.13 0.13 -0.55 8.29 7.80 2hpyA1 TYR 191 HA 0.25 0.20 0.67 -0.75 4.56 4.92 2hpyA1 TYR 191 HB2 -0.10 -0.00 -0.19 -0.04 3.06 2.72 2hpyA1 TYR 191 HB3 0.07 0.04 0.06 -0.04 2.98 3.11 2hpyA1 TYR 191 HD2 -0.33 0.00 -0.09 -0.04 7.15 6.69 2hpyA1 TYR 191 HE2 0.11 -0.01 -0.06 -0.04 6.85 6.85 2hpyA1 TYR 192 H 0.37 -0.14 0.06 -0.55 8.29 8.03 2hpyA1 TYR 192 HA 0.02 0.09 0.29 -0.75 4.56 4.21 2hpyA1 TYR 192 HB2 -0.05 -0.07 0.06 -0.04 3.06 2.95 2hpyA1 TYR 192 HB3 -0.47 0.04 -0.07 -0.04 2.98 2.44 2hpyA1 TYR 192 HD2 0.09 -0.09 0.06 -0.04 7.15 7.17 2hpyA1 TYR 192 HE2 0.26 0.05 0.00 -0.04 6.85 7.12 2hpyA1 THR 193 H 0.13 0.03 -0.16 -0.55 8.28 7.73 2hpyA1 THR 193 HA -0.00 0.33 0.83 -0.75 4.39 4.79 2hpyA1 THR 193 HB 0.03 -0.08 0.02 -0.04 4.32 4.25 2hpyA1 THR 193 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 2hpyA1 PRO 194 HA 0.10 0.14 0.52 -0.51 4.44 4.68 2hpyA1 PRO 194 HB2 0.04 -0.05 0.03 -0.04 2.28 2.26 2hpyA1 PRO 194 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2hpyA1 PRO 194 HG2 -0.01 0.06 0.07 -0.04 2.03 2.10 2hpyA1 PRO 194 HG3 -0.04 0.13 -0.00 -0.04 2.03 2.08 2hpyA1 PRO 194 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 2hpyA1 PRO 194 HD3 -0.01 0.32 0.21 -0.04 3.65 4.13 2hpyA1 HIS 195 H 0.13 0.14 -0.20 -0.55 8.41 7.93 2hpyA1 HIS 195 HA 0.03 0.03 0.32 -0.75 4.63 4.25 2hpyA1 HIS 195 HB2 0.04 0.07 -0.10 -0.04 3.26 3.24 2hpyA1 HIS 195 HB3 0.05 -0.05 0.02 -0.04 3.20 3.17 2hpyA1 HIS 195 HD2 0.02 -0.05 0.01 -0.04 6.97 6.90 2hpyA1 HIS 195 HE1 0.01 0.09 -0.07 -0.04 7.75 7.73 2hpyA1 GLU 196 H 0.09 0.14 0.01 -0.55 8.60 8.29 2hpyA1 GLU 196 HA 0.04 0.11 0.47 -0.75 4.29 4.15 2hpyA1 GLU 196 HB2 0.03 -0.03 0.13 -0.04 2.09 2.17 2hpyA1 GLU 196 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 2hpyA1 GLU 196 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2hpyA1 GLU 196 HG3 0.04 -0.02 0.00 -0.04 2.34 2.33 2hpyA1 GLU 197 H -0.14 0.04 -0.19 -0.55 8.60 7.77 2hpyA1 GLU 197 HA -0.10 0.09 0.34 -0.75 4.29 3.87 2hpyA1 GLU 197 HB2 -0.10 -0.07 0.09 -0.04 2.09 1.97 2hpyA1 GLU 197 HB3 -0.42 0.04 -0.04 -0.04 1.99 1.53 2hpyA1 GLU 197 HG2 -0.06 0.02 0.12 -0.04 2.34 2.37 2hpyA1 GLU 197 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.28 2hpyA1 THR 198 H -0.25 0.12 -0.46 -0.55 8.28 7.14 2hpyA1 THR 198 HA -0.05 0.42 0.98 -0.75 4.39 4.99 2hpyA1 THR 198 HB -0.20 -0.01 -0.17 -0.04 4.32 3.90 2hpyA1 THR 198 HG23 0.01 -0.05 -0.12 -0.04 1.22 1.02 2hpyA1 ASN 199 H 0.02 0.17 0.13 -0.55 8.53 8.30 2hpyA1 ASN 199 HA 0.15 0.02 0.40 -0.75 4.76 4.57 2hpyA1 ASN 199 HB2 0.48 0.24 0.29 -0.04 2.88 3.85 2hpyA1 ASN 199 HB3 0.32 -0.17 0.22 -0.04 2.79 3.11 2hpyA1 ASN 199 HD21 -0.05 0.02 -0.01 -0.04 7.03 6.95 2hpyA1 ASN 199 HD22 0.02 -0.11 0.05 -0.04 7.74 7.66 2hpyA1 ASN 200 H 0.15 0.32 0.01 -0.55 8.53 8.46 2hpyA1 ASN 200 HA 0.10 -0.03 0.32 -0.75 4.76 4.39 2hpyA1 ASN 200 HB2 0.17 0.07 0.03 -0.04 2.88 3.11 2hpyA1 ASN 200 HB3 0.14 0.33 0.08 -0.04 2.79 3.30 2hpyA1 ASN 200 HD21 0.15 -0.09 -0.13 -0.04 7.03 6.92 2hpyA1 ASN 200 HD22 0.14 0.52 -0.15 -0.04 7.74 8.21 2hpyA1 GLU 201 H 0.19 0.16 -0.23 -0.55 8.60 8.17 2hpyA1 GLU 201 HA 0.37 0.09 0.30 -0.75 4.29 4.31 2hpyA1 GLU 201 HB2 0.16 -0.10 0.11 -0.04 2.09 2.22 2hpyA1 GLU 201 HB3 0.18 0.02 0.01 -0.04 1.99 2.16 2hpyA1 GLU 201 HG2 0.12 0.07 0.11 -0.04 2.34 2.60 2hpyA1 GLU 201 HG3 0.07 -0.02 0.04 -0.04 2.34 2.39 2hpyA1 SER 202 H 0.27 0.07 -0.06 -0.55 8.46 8.19 2hpyA1 SER 202 HA 0.25 -0.01 0.34 -0.75 4.49 4.31 2hpyA1 SER 202 HB2 0.51 0.01 0.00 -0.04 3.95 4.43 2hpyA1 SER 202 HB3 0.24 -0.03 0.12 -0.04 3.93 4.22 2hpyA1 PHE 203 H 0.61 0.43 -0.12 -0.55 8.34 8.71 2hpyA1 PHE 203 HA -0.86 -0.01 0.36 -0.75 4.62 3.35 2hpyA1 PHE 203 HB2 -1.95 0.03 -0.02 -0.04 3.15 1.17 2hpyA1 PHE 203 HB3 -0.45 0.06 0.11 -0.04 3.06 2.74 2hpyA1 PHE 203 HD2 -1.59 -0.05 -0.07 -0.04 7.28 5.53 2hpyA1 PHE 203 HE2 -0.13 -0.03 -0.04 -0.04 7.38 7.14 2hpyA1 PHE 203 HZ -0.08 0.29 0.04 -0.04 7.32 7.52 2hpyA1 VAL 204 H 0.00 0.65 0.02 -0.55 8.24 8.36 2hpyA1 VAL 204 HA -0.30 -0.04 0.31 -0.75 4.13 3.35 2hpyA1 VAL 204 HB -0.64 0.18 0.11 -0.04 2.12 1.73 2hpyA1 VAL 204 HG13 -1.23 -0.04 -0.05 -0.04 0.97 -0.38 2hpyA1 VAL 204 HG23 -0.05 0.05 0.05 -0.04 0.95 0.96 2hpyA1 ILE 205 H -0.09 0.49 -0.45 -0.55 8.25 7.65 2hpyA1 ILE 205 HA -0.16 0.03 0.54 -0.75 4.18 3.83 2hpyA1 ILE 205 HB 0.09 0.02 0.07 -0.04 1.89 2.04 2hpyA1 ILE 205 HG12 0.05 -0.05 -0.02 -0.04 1.49 1.43 2hpyA1 ILE 205 HG13 0.06 0.33 0.14 -0.04 1.21 1.70 2hpyA1 ILE 205 HG23 0.05 -0.03 0.00 -0.04 0.93 0.91 2hpyA1 ILE 205 HD13 0.14 -0.05 -0.07 -0.04 0.88 0.86 2hpyA1 TYR 206 H 0.10 0.59 0.19 -0.55 8.29 8.62 2hpyA1 TYR 206 HA -0.01 -0.09 0.42 -0.75 4.56 4.12 2hpyA1 TYR 206 HB2 0.23 -0.08 0.13 -0.04 3.06 3.30 2hpyA1 TYR 206 HB3 -0.15 0.17 0.23 -0.04 2.98 3.19 2hpyA1 TYR 206 HD2 -0.51 -0.03 0.02 -0.04 7.15 6.60 2hpyA1 TYR 206 HE2 0.09 0.00 0.03 -0.04 6.85 6.94 2hpyA1 MET 207 H -0.30 0.29 -0.83 -0.55 8.47 7.09 2hpyA1 MET 207 HA -0.50 0.15 0.75 -0.75 4.52 4.17 2hpyA1 MET 207 HB2 -0.18 0.09 0.03 -0.04 2.15 2.05 2hpyA1 MET 207 HB3 -0.16 -0.02 -0.07 -0.04 2.03 1.74 2hpyA1 MET 207 HG2 -1.43 0.06 -0.21 -0.04 2.63 1.02 2hpyA1 MET 207 HG3 -0.94 -0.04 -0.11 -0.04 2.56 1.43 2hpyA1 MET 207 HE3 -0.08 0.01 -0.04 -0.04 2.10 1.95 2hpyA1 PHE 208 H 0.14 0.50 0.09 -0.55 8.34 8.51 2hpyA1 PHE 208 HA -0.15 0.06 0.42 -0.75 4.62 4.19 2hpyA1 PHE 208 HB2 -0.10 0.11 0.23 -0.04 3.15 3.35 2hpyA1 PHE 208 HB3 -0.07 -0.08 0.16 -0.04 3.06 3.02 2hpyA1 PHE 208 HD2 -0.10 -0.05 0.02 -0.04 7.28 7.11 2hpyA1 PHE 208 HE2 0.06 -0.03 -0.03 -0.04 7.38 7.34 2hpyA1 PHE 208 HZ -0.36 -0.05 -0.18 -0.04 7.32 6.69 2hpyA1 VAL 209 H -0.05 0.20 -0.70 -0.55 8.24 7.15 2hpyA1 VAL 209 HA 0.03 0.12 1.12 -0.75 4.13 4.65 2hpyA1 VAL 209 HB 0.00 0.02 0.08 -0.04 2.12 2.19 2hpyA1 VAL 209 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 2hpyA1 VAL 209 HG23 0.06 0.04 -0.12 -0.04 0.95 0.90 2hpyA1 VAL 210 H -0.20 0.34 0.05 -0.55 8.24 7.89 2hpyA1 VAL 210 HA -0.08 0.01 0.46 -0.75 4.13 3.77 2hpyA1 VAL 210 HB -0.78 0.34 0.18 -0.04 2.12 1.81 2hpyA1 VAL 210 HG13 -0.13 -0.01 0.12 -0.04 0.97 0.91 2hpyA1 VAL 210 HG23 0.07 -0.03 0.10 -0.04 0.95 1.05 2hpyA1 HIS 211 H -0.17 0.11 -0.56 -0.55 8.41 7.24 2hpyA1 HIS 211 HA -0.15 0.13 0.76 -0.75 4.63 4.62 2hpyA1 HIS 211 HB2 -0.24 0.14 0.11 -0.04 3.26 3.23 2hpyA1 HIS 211 HB3 -0.19 -0.04 0.17 -0.04 3.20 3.10 2hpyA1 HIS 211 HD2 -0.74 -0.04 -0.04 -0.04 6.97 6.10 2hpyA1 HIS 211 HE1 0.20 -0.08 0.01 -0.04 7.75 7.84 2hpyA1 PHE 212 H -0.06 0.08 -0.32 -0.55 8.34 7.49 2hpyA1 PHE 212 HA -0.28 0.13 0.55 -0.75 4.62 4.26 2hpyA1 PHE 212 HB2 -0.28 0.18 -0.24 -0.04 3.15 2.76 2hpyA1 PHE 212 HB3 -0.22 -0.02 0.08 -0.04 3.06 2.86 2hpyA1 PHE 212 HD2 -0.22 0.06 0.01 -0.04 7.28 7.09 2hpyA1 PHE 212 HE2 -0.12 -0.01 -0.05 -0.04 7.38 7.16 2hpyA1 PHE 212 HZ -0.07 -0.04 -0.06 -0.04 7.32 7.10 2hpyA1 ILE 213 H 0.14 0.46 0.11 -0.55 8.25 8.41 2hpyA1 ILE 213 HA -0.12 0.04 0.37 -0.75 4.18 3.72 2hpyA1 ILE 213 HB 0.04 0.12 0.39 -0.04 1.89 2.40 2hpyA1 ILE 213 HG12 -0.00 -0.05 0.09 -0.04 1.49 1.48 2hpyA1 ILE 213 HG13 0.18 0.03 0.15 -0.04 1.21 1.52 2hpyA1 ILE 213 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2hpyA1 ILE 213 HD13 0.02 0.01 0.06 -0.04 0.88 0.93 2hpyA1 ILE 214 H -0.04 0.54 -0.01 -0.55 8.25 8.18 2hpyA1 ILE 214 HA -0.02 0.04 0.44 -0.75 4.18 3.88 2hpyA1 ILE 214 HB 0.02 0.12 0.07 -0.04 1.89 2.06 2hpyA1 ILE 214 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.38 2hpyA1 ILE 214 HG13 -0.00 0.13 -0.00 -0.04 1.21 1.30 2hpyA1 ILE 214 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 2hpyA1 ILE 214 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 2hpyA1 PRO 215 HA -0.01 0.03 0.48 -0.51 4.44 4.43 2hpyA1 PRO 215 HB2 -0.56 0.12 -0.16 -0.04 2.28 1.64 2hpyA1 PRO 215 HB3 -0.79 -0.00 -0.03 -0.04 2.02 1.15 2hpyA1 PRO 215 HG2 -0.73 0.09 -0.39 -0.04 2.03 0.97 2hpyA1 PRO 215 HG3 -0.36 0.09 -0.13 -0.04 2.03 1.58 2hpyA1 PRO 215 HD2 -0.24 0.15 -0.49 -0.04 3.68 3.06 2hpyA1 PRO 215 HD3 -0.09 0.10 -0.20 -0.04 3.65 3.42 2hpyA1 LEU 216 H -0.24 0.67 -0.41 -0.55 8.37 7.84 2hpyA1 LEU 216 HA -0.06 0.01 0.40 -0.75 4.35 3.94 2hpyA1 LEU 216 HB2 -0.32 0.18 0.13 -0.04 1.64 1.59 2hpyA1 LEU 216 HB3 -0.30 -0.09 0.08 -0.04 1.64 1.28 2hpyA1 LEU 216 HG -0.94 0.10 -0.08 -0.04 1.64 0.68 2hpyA1 LEU 216 HD13 -0.58 -0.03 -0.04 -0.04 0.93 0.25 2hpyA1 LEU 216 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 2hpyA1 ILE 217 H -0.03 0.32 -0.72 -0.55 8.25 7.27 2hpyA1 ILE 217 HA 0.06 0.11 0.84 -0.75 4.18 4.44 2hpyA1 ILE 217 HB -0.00 0.11 0.25 -0.04 1.89 2.20 2hpyA1 ILE 217 HG12 -0.05 0.36 0.14 -0.04 1.49 1.90 2hpyA1 ILE 217 HG13 -0.03 -0.08 -0.01 -0.04 1.21 1.05 2hpyA1 ILE 217 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 2hpyA1 ILE 217 HD13 -0.07 -0.04 -0.23 -0.04 0.88 0.51 2hpyA1 VAL 218 H 0.04 0.58 0.16 -0.55 8.24 8.46 2hpyA1 VAL 218 HA 0.07 -0.01 0.31 -0.75 4.13 3.75 2hpyA1 VAL 218 HB 0.09 0.12 0.12 -0.04 2.12 2.41 2hpyA1 VAL 218 HG13 0.09 -0.02 0.06 -0.04 0.97 1.06 2hpyA1 VAL 218 HG23 0.08 0.06 0.09 -0.04 0.95 1.14 2hpyA1 ILE 219 H 0.11 0.03 -1.16 -0.55 8.25 6.68 2hpyA1 ILE 219 HA 0.02 0.18 1.03 -0.75 4.18 4.66 2hpyA1 ILE 219 HB 0.02 0.01 0.03 -0.04 1.89 1.92 2hpyA1 ILE 219 HG12 -0.03 -0.06 -0.09 -0.04 1.49 1.27 2hpyA1 ILE 219 HG13 -0.03 0.19 -0.11 -0.04 1.21 1.23 2hpyA1 ILE 219 HG23 -0.23 -0.00 -0.18 -0.04 0.93 0.48 2hpyA1 ILE 219 HD13 -0.18 -0.01 -0.17 -0.04 0.88 0.48 2hpyA1 PHE 220 H 0.40 0.29 -0.05 -0.55 8.34 8.42 2hpyA1 PHE 220 HA 0.05 0.04 0.38 -0.75 4.62 4.33 2hpyA1 PHE 220 HB2 0.03 0.13 0.24 -0.04 3.15 3.51 2hpyA1 PHE 220 HB3 0.06 -0.03 0.02 -0.04 3.06 3.07 2hpyA1 PHE 220 HD2 -0.03 0.03 0.09 -0.04 7.28 7.34 2hpyA1 PHE 220 HE2 -0.09 -0.01 0.03 -0.04 7.38 7.26 2hpyA1 PHE 220 HZ -0.06 -0.01 0.02 -0.04 7.32 7.23 2hpyA1 PHE 221 H 0.33 0.57 -0.11 -0.55 8.34 8.58 2hpyA1 PHE 221 HA 0.09 0.04 0.43 -0.75 4.62 4.42 2hpyA1 PHE 221 HB2 0.04 -0.01 0.05 -0.04 3.15 3.19 2hpyA1 PHE 221 HB3 0.02 0.07 -0.01 -0.04 3.06 3.10 2hpyA1 PHE 221 HD2 -0.03 0.00 -0.12 -0.04 7.28 7.09 2hpyA1 PHE 221 HE2 -0.07 -0.00 -0.08 -0.04 7.38 7.19 2hpyA1 PHE 221 HZ -0.03 0.00 -0.07 -0.04 7.32 7.18 2hpyA1 CYS 222 H 0.18 0.20 -0.39 -0.55 8.50 7.95 2hpyA1 CYS 222 HA -0.20 -0.02 0.29 -0.75 4.58 3.89 2hpyA1 CYS 222 HB2 0.03 0.04 0.10 -0.04 2.97 3.10 2hpyA1 CYS 222 HB3 0.04 0.21 0.13 -0.04 2.97 3.31 2hpyA1 TYR 223 H 0.08 0.38 -0.60 -0.55 8.29 7.61 2hpyA1 TYR 223 HA -0.05 0.00 0.43 -0.75 4.56 4.18 2hpyA1 TYR 223 HB2 -0.15 -0.02 0.03 -0.04 3.06 2.88 2hpyA1 TYR 223 HB3 -0.12 0.26 0.16 -0.04 2.98 3.24 2hpyA1 TYR 223 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.03 2hpyA1 TYR 223 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.72 2hpyA1 GLY 224 H -0.07 0.51 0.01 -0.55 8.43 8.34 2hpyA1 GLY 224 HA2 -0.26 -0.01 0.35 -0.51 4.01 3.59 2hpyA1 GLY 224 HA3 -0.17 0.00 0.34 -0.51 4.01 3.67 2hpyA1 GLN 225 H -0.20 0.25 -1.06 -0.55 8.47 6.91 2hpyA1 GLN 225 HA -0.08 0.05 0.64 -0.75 4.36 4.23 2hpyA1 GLN 225 HB2 0.12 0.27 0.19 -0.04 2.15 2.68 2hpyA1 GLN 225 HB3 0.28 -0.08 0.05 -0.04 2.02 2.22 2hpyA1 GLN 225 HG2 -0.57 0.16 -0.07 -0.04 2.40 1.88 2hpyA1 GLN 225 HG3 -0.30 -0.07 -0.02 -0.04 2.39 1.96 2hpyA1 GLN 225 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 2hpyA1 GLN 225 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.68 2hpyA1 LEU 226 H -0.03 0.32 0.07 -0.55 8.37 8.18 2hpyA1 LEU 226 HA -0.02 -0.06 0.52 -0.75 4.35 4.04 2hpyA1 LEU 226 HB2 0.03 0.03 0.17 -0.04 1.64 1.83 2hpyA1 LEU 226 HB3 0.00 0.08 0.21 -0.04 1.64 1.90 2hpyA1 LEU 226 HG 0.01 -0.09 0.05 -0.04 1.64 1.57 2hpyA1 LEU 226 HD13 0.18 -0.00 -0.01 -0.04 0.93 1.06 2hpyA1 LEU 226 HD23 0.07 0.03 -0.09 -0.04 0.89 0.87 2hpyA1 VAL 227 H -0.09 0.14 -1.29 -0.55 8.24 6.45 2hpyA1 VAL 227 HA -0.21 0.11 0.69 -0.75 4.13 3.96 2hpyA1 VAL 227 HB -0.32 0.02 -0.04 -0.04 2.12 1.74 2hpyA1 VAL 227 HG13 -0.04 0.04 0.03 -0.04 0.97 0.97 2hpyA1 VAL 227 HG23 -0.10 -0.03 -0.06 -0.04 0.95 0.71 2hpyA1 PHE 228 H 0.10 0.16 0.07 -0.55 8.34 8.12 2hpyA1 PHE 228 HA -0.05 0.04 0.46 -0.75 4.62 4.32 2hpyA1 PHE 228 HB2 -0.05 -0.03 0.13 -0.04 3.15 3.17 2hpyA1 PHE 228 HB3 -0.04 0.03 0.15 -0.04 3.06 3.16 2hpyA1 PHE 228 HD2 -0.02 0.01 0.02 -0.04 7.28 7.24 2hpyA1 PHE 228 HE2 -0.01 -0.03 0.00 -0.04 7.38 7.30 2hpyA1 PHE 228 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23 2hpyA1 THR 229 H 0.01 0.12 -0.10 -0.55 8.28 7.77 2hpyA1 THR 229 HA -0.25 0.08 0.44 -0.75 4.39 3.91 2hpyA1 THR 229 HB -0.05 -0.05 0.10 -0.04 4.32 4.28 2hpyA1 THR 229 HG23 -0.09 0.03 -0.02 -0.04 1.22 1.11 2hpyA1 VAL 230 H -0.06 0.03 0.03 -0.55 8.24 7.69 2hpyA1 VAL 230 HA -0.05 -0.01 0.34 -0.75 4.13 3.65 2hpyA1 VAL 230 HB -0.03 -0.04 0.12 -0.04 2.12 2.13 2hpyA1 VAL 230 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2hpyA1 VAL 230 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 2hpyA1 LYS 231 H -0.03 0.13 0.20 -0.55 8.42 8.17 2hpyA1 LYS 231 HA -0.02 0.32 0.95 -0.75 4.32 4.82 2hpyA1 LYS 231 HB2 -0.02 -0.07 0.08 -0.04 1.87 1.82 2hpyA1 LYS 231 HB3 -0.01 -0.16 0.15 -0.04 1.79 1.73 2hpyA1 LYS 231 HG2 -0.05 0.36 -0.18 -0.04 1.46 1.56 2hpyA1 LYS 231 HG3 -0.07 0.23 -0.15 -0.04 1.46 1.43 2hpyA1 LYS 231 HD2 -0.01 -0.13 0.04 -0.04 1.69 1.54 2hpyA1 LYS 231 HD3 -0.03 0.09 0.05 -0.04 1.68 1.75 2hpyA1 LYS 231 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.89 2hpyA1 LYS 231 HE3 -0.05 0.04 0.03 -0.04 2.99 2.97 2hpyA1 GLU 232 H 0.03 0.20 0.14 -0.55 8.60 8.43 2hpyA1 GLU 232 HA 0.03 0.04 0.35 -0.75 4.29 3.96 2hpyA1 GLU 232 HB2 0.04 -0.01 0.06 -0.04 2.09 2.13 2hpyA1 GLU 232 HB3 0.04 -0.00 0.10 -0.04 1.99 2.08 2hpyA1 GLU 232 HG2 0.08 0.01 0.05 -0.04 2.34 2.44 2hpyA1 GLU 232 HG3 0.09 0.03 0.13 -0.04 2.34 2.55 2hpyA1 ALA 233 H 0.01 0.01 -0.48 -0.55 8.40 7.39 2hpyA1 ALA 233 HA 0.01 0.01 0.40 -0.75 4.34 4.01 2hpyA1 ALA 233 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 2hpyA1 ALA 234 H 0.01 0.25 0.36 -0.55 8.40 8.46 2hpyA1 ALA 234 HA -0.00 0.09 0.92 -0.75 4.34 4.59 2hpyA1 ALA 234 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2hpyA1 ALA 235 H -0.00 0.10 0.09 -0.55 8.40 8.04 2hpyA1 ALA 235 HA -0.00 0.13 0.63 -0.75 4.34 4.35 2hpyA1 ALA 235 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 2hpyA1 GLN 236 H -0.00 0.06 0.09 -0.55 8.47 8.08 2hpyA1 GLN 236 HA -0.00 0.15 0.54 -0.75 4.36 4.29 2hpyA1 GLN 236 HB2 -0.00 -0.19 0.23 -0.04 2.15 2.14 2hpyA1 GLN 236 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2hpyA1 GLN 236 HG2 -0.00 -0.06 0.11 -0.04 2.40 2.40 2hpyA1 GLN 236 HG3 -0.00 0.11 -0.02 -0.04 2.39 2.44 2hpyA1 GLN 236 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 2hpyA1 GLN 236 HE22 -0.00 -0.02 0.04 -0.04 7.69 7.67 2hpyA1 GLN 237 H -0.00 0.09 0.13 -0.55 8.47 8.14 2hpyA1 GLN 237 HA -0.00 -0.05 0.40 -0.75 4.36 3.96 2hpyA1 GLN 237 HB2 -0.00 0.01 0.14 -0.04 2.15 2.26 2hpyA1 GLN 237 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2hpyA1 GLN 237 HG2 -0.00 0.04 0.08 -0.04 2.40 2.48 2hpyA1 GLN 237 HG3 -0.00 0.02 0.12 -0.04 2.39 2.49 2hpyA1 GLN 237 HE21 -0.00 0.02 0.07 -0.04 6.97 7.01 2hpyA1 GLN 237 HE22 -0.00 0.05 0.07 -0.04 7.69 7.76 2hpyA1 GLN 238 H -0.00 0.02 0.22 -0.55 8.47 8.16 2hpyA1 GLN 238 HA -0.00 -0.21 -0.11 -0.75 4.36 3.28 2hpyA1 GLN 238 HB2 -0.00 -0.07 -0.08 -0.04 2.15 1.95 2hpyA1 GLN 238 HB3 -0.01 0.49 0.34 -0.04 2.02 2.80 2hpyA1 GLN 238 HG2 -0.01 0.01 -0.28 -0.04 2.40 2.08 2hpyA1 GLN 238 HG3 -0.01 -0.26 0.00 -0.04 2.39 2.09 2hpyA1 GLN 238 HE21 -0.01 0.05 -0.10 -0.04 6.97 6.87 2hpyA1 GLN 238 HE22 -0.01 0.02 -0.28 -0.04 7.69 7.38 2hpyA1 GLU 239 H -0.01 -0.44 0.16 -0.55 8.60 7.77 2hpyA1 GLU 239 HA -0.01 0.27 0.77 -0.75 4.29 4.57 2hpyA1 GLU 239 HB2 -0.01 -0.06 -0.15 -0.04 2.09 1.83 2hpyA1 GLU 239 HB3 -0.01 -0.02 -0.15 -0.04 1.99 1.76 2hpyA1 GLU 239 HG2 -0.02 0.08 -0.01 -0.04 2.34 2.35 2hpyA1 GLU 239 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2hpyA1 SER 240 H -0.01 -1.02 0.37 -0.55 8.46 7.25 2hpyA1 SER 240 HA -0.01 0.13 0.36 -0.75 4.49 4.22 2hpyA1 SER 240 HB2 -0.02 -0.04 -0.12 -0.04 3.95 3.73 2hpyA1 SER 240 HB3 -0.02 0.02 0.21 -0.04 3.93 4.10 2hpyA1 ALA 241 H -0.01 -0.58 0.25 -0.55 8.40 7.52 2hpyA1 ALA 241 HA -0.01 0.19 0.46 -0.75 4.34 4.23 2hpyA1 ALA 241 HB3 -0.01 0.10 0.30 -0.04 1.41 1.77 2hpyA1 THR 242 H -0.00 0.36 0.23 -0.55 8.28 8.32 2hpyA1 THR 242 HA -0.00 -0.07 0.67 -0.75 4.39 4.23 2hpyA1 THR 242 HB -0.00 0.07 0.16 -0.04 4.32 4.50 2hpyA1 THR 242 HG23 -0.00 0.04 0.03 -0.04 1.22 1.25 2hpyA1 THR 243 H -0.00 -0.00 -0.39 -0.55 8.28 7.34 2hpyA1 THR 243 HA 0.00 0.14 0.46 -0.75 4.39 4.24 2hpyA1 THR 243 HB -0.00 -0.07 0.11 -0.04 4.32 4.31 2hpyA1 THR 243 HG23 0.00 0.04 -0.16 -0.04 1.22 1.07 2hpyA1 GLN 244 H -0.00 0.02 -0.09 -0.55 8.47 7.84 2hpyA1 GLN 244 HA -0.00 0.14 0.37 -0.75 4.36 4.12 2hpyA1 GLN 244 HB2 -0.01 0.06 0.02 -0.04 2.15 2.18 2hpyA1 GLN 244 HB3 -0.01 -0.17 0.01 -0.04 2.02 1.81 2hpyA1 GLN 244 HG2 -0.02 0.06 0.03 -0.04 2.40 2.43 2hpyA1 GLN 244 HG3 -0.02 0.08 -0.06 -0.04 2.39 2.34 2hpyA1 GLN 244 HE21 -0.03 0.10 -0.19 -0.04 6.97 6.81 2hpyA1 GLN 244 HE22 -0.03 0.05 -0.24 -0.04 7.69 7.44 2hpyA1 LYS 245 H -0.00 0.32 -0.30 -0.55 8.42 7.88 2hpyA1 LYS 245 HA -0.00 0.11 0.33 -0.75 4.32 4.01 2hpyA1 LYS 245 HB2 -0.00 -0.10 -0.13 -0.04 1.87 1.59 2hpyA1 LYS 245 HB3 -0.00 0.01 0.26 -0.04 1.79 2.02 2hpyA1 LYS 245 HG2 -0.00 -0.16 -0.06 -0.04 1.46 1.20 2hpyA1 LYS 245 HG3 0.00 0.01 -0.32 -0.04 1.46 1.10 2hpyA1 LYS 245 HD2 -0.00 0.15 -0.28 -0.04 1.69 1.52 2hpyA1 LYS 245 HD3 0.00 0.09 -0.25 -0.04 1.68 1.48 2hpyA1 LYS 245 HE2 0.00 0.16 -0.09 -0.04 2.99 3.02 2hpyA1 LYS 245 HE3 0.00 -0.13 -0.18 -0.04 2.99 2.65 2hpyA1 ALA 246 H 0.00 0.52 0.04 -0.55 8.40 8.42 2hpyA1 ALA 246 HA 0.01 0.01 0.41 -0.75 4.34 4.02 2hpyA1 ALA 246 HB3 0.01 0.02 0.16 -0.04 1.41 1.55 2hpyA1 GLU 247 H 0.01 0.28 -0.90 -0.55 8.60 7.45 2hpyA1 GLU 247 HA 0.02 -0.02 0.47 -0.75 4.29 4.02 2hpyA1 GLU 247 HB2 0.01 0.06 0.12 -0.04 2.09 2.23 2hpyA1 GLU 247 HB3 0.01 0.15 0.05 -0.04 1.99 2.15 2hpyA1 GLU 247 HG2 0.02 0.04 -0.02 -0.04 2.34 2.33 2hpyA1 GLU 247 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.29 2hpyA1 LYS 248 H 0.01 0.62 -0.07 -0.55 8.42 8.43 2hpyA1 LYS 248 HA 0.01 0.05 0.45 -0.75 4.32 4.07 2hpyA1 LYS 248 HB2 0.00 0.08 0.26 -0.04 1.87 2.17 2hpyA1 LYS 248 HB3 0.01 0.00 0.12 -0.04 1.79 1.87 2hpyA1 LYS 248 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 2hpyA1 LYS 248 HG3 0.00 -0.02 0.02 -0.04 1.46 1.43 2hpyA1 LYS 248 HD2 -0.00 -0.18 0.15 -0.04 1.69 1.61 2hpyA1 LYS 248 HD3 -0.01 0.37 -0.01 -0.04 1.68 1.99 2hpyA1 LYS 248 HE2 -0.02 -0.08 0.06 -0.04 2.99 2.91 2hpyA1 LYS 248 HE3 -0.01 0.06 0.07 -0.04 2.99 3.07 2hpyA1 GLU 249 H 0.02 0.21 -0.23 -0.55 8.60 8.05 2hpyA1 GLU 249 HA 0.02 0.06 0.40 -0.75 4.29 4.02 2hpyA1 GLU 249 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 2hpyA1 GLU 249 HB3 0.02 0.15 0.19 -0.04 1.99 2.31 2hpyA1 GLU 249 HG2 0.03 0.07 -0.23 -0.04 2.34 2.18 2hpyA1 GLU 249 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 2hpyA1 VAL 250 H 0.03 0.37 -0.16 -0.55 8.24 7.92 2hpyA1 VAL 250 HA 0.04 0.05 0.41 -0.75 4.13 3.88 2hpyA1 VAL 250 HB 0.04 0.15 0.04 -0.04 2.12 2.31 2hpyA1 VAL 250 HG13 0.04 -0.03 0.10 -0.04 0.97 1.04 2hpyA1 VAL 250 HG23 0.04 0.05 0.11 -0.04 0.95 1.11 2hpyA1 THR 251 H 0.03 0.34 -0.81 -0.55 8.28 7.28 2hpyA1 THR 251 HA 0.03 0.08 0.81 -0.75 4.39 4.56 2hpyA1 THR 251 HB 0.03 0.17 0.15 -0.04 4.32 4.63 2hpyA1 THR 251 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.09 2hpyA1 ARG 252 H 0.03 0.63 0.19 -0.55 8.46 8.76 2hpyA1 ARG 252 HA 0.03 -0.02 0.33 -0.75 4.34 3.94 2hpyA1 ARG 252 HB2 0.02 0.08 0.19 -0.04 1.90 2.16 2hpyA1 ARG 252 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 2hpyA1 ARG 252 HG2 0.02 0.07 0.11 -0.04 1.67 1.84 2hpyA1 ARG 252 HG3 0.02 0.01 0.11 -0.04 1.67 1.76 2hpyA1 ARG 252 HD2 0.03 -0.07 0.15 -0.04 3.22 3.29 2hpyA1 ARG 252 HD3 0.03 -0.08 0.21 -0.04 3.22 3.33 2hpyA1 MET 253 H 0.03 0.22 -0.96 -0.55 8.47 7.21 2hpyA1 MET 253 HA 0.03 0.03 0.47 -0.75 4.52 4.30 2hpyA1 MET 253 HB2 0.04 0.16 0.08 -0.04 2.15 2.39 2hpyA1 MET 253 HB3 0.04 0.04 0.05 -0.04 2.03 2.11 2hpyA1 MET 253 HG2 0.04 -0.04 -0.26 -0.04 2.63 2.32 2hpyA1 MET 253 HG3 0.06 -0.03 -0.07 -0.04 2.56 2.49 2hpyA1 MET 253 HE3 0.17 -0.04 -0.11 -0.04 2.10 2.07 2hpyA1 VAL 254 H 0.01 0.39 0.03 -0.55 8.24 8.13 2hpyA1 VAL 254 HA -0.01 -0.03 0.33 -0.75 4.13 3.66 2hpyA1 VAL 254 HB 0.00 0.06 0.14 -0.04 2.12 2.28 2hpyA1 VAL 254 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2hpyA1 VAL 254 HG23 0.00 0.10 0.16 -0.04 0.95 1.18 2hpyA1 ILE 255 H -0.01 0.60 -0.51 -0.55 8.25 7.78 2hpyA1 ILE 255 HA -0.15 0.02 0.38 -0.75 4.18 3.68 2hpyA1 ILE 255 HB -0.01 0.19 0.04 -0.04 1.89 2.07 2hpyA1 ILE 255 HG12 -0.14 -0.04 -0.03 -0.04 1.49 1.24 2hpyA1 ILE 255 HG13 0.03 0.07 -0.11 -0.04 1.21 1.15 2hpyA1 ILE 255 HG23 -0.09 -0.02 -0.18 -0.04 0.93 0.59 2hpyA1 ILE 255 HD13 0.15 -0.00 -0.06 -0.04 0.88 0.93 2hpyA1 ILE 256 H -0.01 0.50 0.07 -0.55 8.25 8.27 2hpyA1 ILE 256 HA -0.01 -0.05 0.48 -0.75 4.18 3.84 2hpyA1 ILE 256 HB 0.03 0.15 0.30 -0.04 1.89 2.33 2hpyA1 ILE 256 HG12 0.01 0.23 0.23 -0.04 1.49 1.92 2hpyA1 ILE 256 HG13 0.02 -0.03 0.08 -0.04 1.21 1.24 2hpyA1 ILE 256 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 2hpyA1 ILE 256 HD13 0.01 -0.03 0.06 -0.04 0.88 0.88 2hpyA1 MET 257 H 0.02 0.82 -0.16 -0.55 8.47 8.60 2hpyA1 MET 257 HA 0.12 -0.01 0.32 -0.75 4.52 4.19 2hpyA1 MET 257 HB2 0.01 0.08 0.01 -0.04 2.15 2.21 2hpyA1 MET 257 HB3 0.04 -0.01 -0.04 -0.04 2.03 1.99 2hpyA1 MET 257 HG2 0.09 -0.00 -0.01 -0.04 2.63 2.67 2hpyA1 MET 257 HG3 0.04 0.01 -0.15 -0.04 2.56 2.42 2hpyA1 MET 257 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.96 2hpyA1 VAL 258 H -0.03 0.55 -0.53 -0.55 8.24 7.68 2hpyA1 VAL 258 HA 0.01 0.08 0.70 -0.75 4.13 4.17 2hpyA1 VAL 258 HB -0.18 0.14 0.18 -0.04 2.12 2.21 2hpyA1 VAL 258 HG13 -0.24 -0.04 -0.00 -0.04 0.97 0.65 2hpyA1 VAL 258 HG23 -0.15 0.14 0.02 -0.04 0.95 0.92 2hpyA1 ILE 259 H -0.02 0.53 0.05 -0.55 8.25 8.26 2hpyA1 ILE 259 HA 0.01 0.02 0.60 -0.75 4.18 4.06 2hpyA1 ILE 259 HB -0.01 0.20 0.30 -0.04 1.89 2.34 2hpyA1 ILE 259 HG12 -0.07 0.15 -0.00 -0.04 1.49 1.53 2hpyA1 ILE 259 HG13 -0.03 -0.03 0.01 -0.04 1.21 1.12 2hpyA1 ILE 259 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2hpyA1 ILE 259 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 2hpyA1 ALA 260 H 0.00 0.76 0.05 -0.55 8.40 8.67 2hpyA1 ALA 260 HA -0.20 -0.01 0.36 -0.75 4.34 3.73 2hpyA1 ALA 260 HB3 -0.16 0.02 0.06 -0.04 1.41 1.30 2hpyA1 PHE 261 H 0.10 0.09 -1.41 -0.55 8.34 6.58 2hpyA1 PHE 261 HA 0.13 0.19 0.89 -0.75 4.62 5.07 2hpyA1 PHE 261 HB2 0.10 0.19 -0.01 -0.04 3.15 3.39 2hpyA1 PHE 261 HB3 0.03 0.12 0.09 -0.04 3.06 3.26 2hpyA1 PHE 261 HD2 0.14 0.02 -0.15 -0.04 7.28 7.24 2hpyA1 PHE 261 HE2 -0.32 0.03 -0.09 -0.04 7.38 6.96 2hpyA1 PHE 261 HZ -0.82 0.04 -0.03 -0.04 7.32 6.47 2hpyA1 LEU 262 H 0.17 0.43 0.13 -0.55 8.37 8.56 2hpyA1 LEU 262 HA 0.16 0.02 0.47 -0.75 4.35 4.25 2hpyA1 LEU 262 HB2 0.10 0.06 0.16 -0.04 1.64 1.91 2hpyA1 LEU 262 HB3 0.13 -0.05 0.14 -0.04 1.64 1.82 2hpyA1 LEU 262 HG 0.23 0.21 0.26 -0.04 1.64 2.30 2hpyA1 LEU 262 HD13 0.20 -0.03 0.04 -0.04 0.93 1.09 2hpyA1 LEU 262 HD23 0.24 -0.02 0.01 -0.04 0.89 1.09 2hpyA1 ILE 263 H -0.02 0.37 -0.29 -0.55 8.25 7.76 2hpyA1 ILE 263 HA 0.05 0.06 0.52 -0.75 4.18 4.05 2hpyA1 ILE 263 HB -0.09 0.04 0.07 -0.04 1.89 1.88 2hpyA1 ILE 263 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 2hpyA1 ILE 263 HG13 0.01 0.04 0.02 -0.04 1.21 1.25 2hpyA1 ILE 263 HG23 0.10 0.00 -0.23 -0.04 0.93 0.76 2hpyA1 ILE 263 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2hpyA1 CYS 264 H -0.29 0.15 -0.37 -0.55 8.50 7.45 2hpyA1 CYS 264 HA -0.89 0.06 0.37 -0.75 4.58 3.36 2hpyA1 CYS 264 HB2 -0.72 -0.01 0.06 -0.04 2.97 2.27 2hpyA1 CYS 264 HB3 -0.61 0.12 0.12 -0.04 2.97 2.55 2hpyA1 TRP 265 H -0.09 0.16 -0.43 -0.55 7.97 7.07 2hpyA1 TRP 265 HA -0.15 0.20 1.12 -0.75 4.62 5.04 2hpyA1 TRP 265 HB2 -0.47 0.09 -0.01 -0.04 3.23 2.80 2hpyA1 TRP 265 HB3 -0.14 -0.08 0.05 -0.04 3.23 3.01 2hpyA1 TRP 265 HD1 -1.60 0.15 0.04 -0.04 7.22 5.77 2hpyA1 TRP 265 HE1 -0.20 -0.00 0.01 -0.04 10.20 9.97 2hpyA1 TRP 265 HE3 -0.19 -0.11 0.03 -0.04 7.59 7.29 2hpyA1 TRP 265 HZ2 -0.06 -0.03 -0.00 -0.04 7.44 7.30 2hpyA1 TRP 265 HZ3 -0.33 -0.04 -0.03 -0.04 7.13 6.69 2hpyA1 TRP 265 HH2 -0.12 -0.02 -0.05 -0.04 7.19 6.96 2hpyA1 LEU 266 H 0.10 0.45 0.03 -0.55 8.37 8.40 2hpyA1 LEU 266 HA 0.16 0.04 0.53 -0.75 4.35 4.33 2hpyA1 LEU 266 HB2 0.08 0.42 0.30 -0.04 1.64 2.41 2hpyA1 LEU 266 HB3 0.07 -0.07 -0.00 -0.04 1.64 1.60 2hpyA1 LEU 266 HG 0.10 -0.05 0.05 -0.04 1.64 1.70 2hpyA1 LEU 266 HD13 0.23 -0.01 -0.00 -0.04 0.93 1.11 2hpyA1 LEU 266 HD23 0.07 0.02 0.09 -0.04 0.89 1.03 2hpyA1 PRO 267 HA 0.03 0.03 0.40 -0.51 4.44 4.40 2hpyA1 PRO 267 HB2 0.08 -0.00 -0.02 -0.04 2.28 2.30 2hpyA1 PRO 267 HB3 0.06 0.03 0.10 -0.04 2.02 2.16 2hpyA1 PRO 267 HG2 0.11 0.01 -0.16 -0.04 2.03 1.95 2hpyA1 PRO 267 HG3 0.26 0.21 0.02 -0.04 2.03 2.47 2hpyA1 PRO 267 HD2 0.06 -0.12 -0.21 -0.04 3.68 3.36 2hpyA1 PRO 267 HD3 0.08 0.20 0.16 -0.04 3.65 4.05 2hpyA1 TYR 268 H 0.15 0.20 -0.71 -0.55 8.29 7.38 2hpyA1 TYR 268 HA -0.07 0.04 0.57 -0.75 4.56 4.34 2hpyA1 TYR 268 HB2 -0.08 0.09 -0.11 -0.04 3.06 2.92 2hpyA1 TYR 268 HB3 0.02 0.14 0.10 -0.04 2.98 3.20 2hpyA1 TYR 268 HD2 0.05 -0.00 -0.15 -0.04 7.15 7.00 2hpyA1 TYR 268 HE2 0.12 -0.00 -0.05 -0.04 6.85 6.88 2hpyA1 ALA 269 H 0.16 0.83 0.14 -0.55 8.40 8.99 2hpyA1 ALA 269 HA -0.32 -0.02 0.34 -0.75 4.34 3.59 2hpyA1 ALA 269 HB3 -0.34 0.01 0.11 -0.04 1.41 1.14 2hpyA1 GLY 270 H -0.04 0.68 -0.49 -0.55 8.43 8.04 2hpyA1 GLY 270 HA2 0.01 0.03 0.44 -0.51 4.01 3.98 2hpyA1 GLY 270 HA3 -0.01 0.06 0.26 -0.51 4.01 3.81 2hpyA1 VAL 271 H -0.15 0.43 -0.03 -0.55 8.24 7.94 2hpyA1 VAL 271 HA -0.26 -0.04 0.32 -0.75 4.13 3.39 2hpyA1 VAL 271 HB -0.43 0.09 0.19 -0.04 2.12 1.93 2hpyA1 VAL 271 HG13 -1.06 -0.03 -0.14 -0.04 0.97 -0.31 2hpyA1 VAL 271 HG23 -0.24 0.12 0.18 -0.04 0.95 0.97 2hpyA1 ALA 272 H -0.49 0.76 -0.25 -0.55 8.40 7.88 2hpyA1 ALA 272 HA -0.79 -0.07 0.33 -0.75 4.34 3.05 2hpyA1 ALA 272 HB3 -0.77 0.02 0.01 -0.04 1.41 0.62 2hpyA1 PHE 273 H 0.02 0.57 -0.26 -0.55 8.34 8.11 2hpyA1 PHE 273 HA 0.07 -0.02 0.45 -0.75 4.62 4.37 2hpyA1 PHE 273 HB2 0.12 0.10 0.18 -0.04 3.15 3.51 2hpyA1 PHE 273 HB3 0.03 0.06 0.17 -0.04 3.06 3.29 2hpyA1 PHE 273 HD2 0.22 0.01 -0.07 -0.04 7.28 7.39 2hpyA1 PHE 273 HE2 0.07 -0.02 -0.02 -0.04 7.38 7.37 2hpyA1 PHE 273 HZ 0.07 -0.02 -0.01 -0.04 7.32 7.32 2hpyA1 TYR 274 H 0.15 0.57 -0.06 -0.55 8.29 8.39 2hpyA1 TYR 274 HA -0.06 0.01 0.36 -0.75 4.56 4.12 2hpyA1 TYR 274 HB2 0.00 -0.03 0.02 -0.04 3.06 3.01 2hpyA1 TYR 274 HB3 -0.10 0.08 0.11 -0.04 2.98 3.02 2hpyA1 TYR 274 HD2 -0.08 0.00 -0.17 -0.04 7.15 6.86 2hpyA1 TYR 274 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.67 2hpyA1 ILE 275 H -0.07 0.49 -0.15 -0.55 8.25 7.97 2hpyA1 ILE 275 HA -0.04 -0.01 0.18 -0.75 4.18 3.56 2hpyA1 ILE 275 HB -0.35 0.13 0.05 -0.04 1.89 1.67 2hpyA1 ILE 275 HG12 -1.15 -0.04 -0.06 -0.04 1.49 0.19 2hpyA1 ILE 275 HG13 -0.48 0.09 0.01 -0.04 1.21 0.79 2hpyA1 ILE 275 HG23 -0.27 -0.00 -0.37 -0.04 0.93 0.25 2hpyA1 ILE 275 HD13 -0.65 -0.03 -0.08 -0.04 0.88 0.08 2hpyA1 PHE 276 H -0.10 0.45 -0.23 -0.55 8.34 7.90 2hpyA1 PHE 276 HA -0.12 0.18 0.31 -0.75 4.62 4.24 2hpyA1 PHE 276 HB2 -0.29 0.04 0.14 -0.04 3.15 3.00 2hpyA1 PHE 276 HB3 -0.50 0.08 0.13 -0.04 3.06 2.72 2hpyA1 PHE 276 HD2 -0.21 0.01 0.03 -0.04 7.28 7.06 2hpyA1 PHE 276 HE2 -0.09 -0.03 -0.07 -0.04 7.38 7.15 2hpyA1 PHE 276 HZ -0.06 -0.06 -0.01 -0.04 7.32 7.16 2hpyA1 THR 277 H -0.33 0.54 -0.20 -0.55 8.28 7.74 2hpyA1 THR 277 HA -0.40 -0.01 0.44 -0.75 4.39 3.66 2hpyA1 THR 277 HB -0.24 -0.10 0.18 -0.04 4.32 4.12 2hpyA1 THR 277 HG23 -0.69 0.01 0.05 -0.04 1.22 0.54 2hpyA1 HIS 278 H -0.13 0.76 -0.89 -0.55 8.41 7.59 2hpyA1 HIS 278 HA -0.18 0.03 0.58 -0.75 4.63 4.31 2hpyA1 HIS 278 HB2 -0.29 0.05 -0.00 -0.04 3.26 2.98 2hpyA1 HIS 278 HB3 -0.09 -0.25 0.19 -0.04 3.20 3.01 2hpyA1 HIS 278 HD2 -0.12 -0.11 0.01 -0.04 6.97 6.71 2hpyA1 HIS 278 HE1 -0.25 -0.07 -0.04 -0.04 7.75 7.35 2hpyA1 GLN 279 H -0.18 0.29 0.09 -0.55 8.47 8.13 2hpyA1 GLN 279 HA 0.02 -0.01 0.41 -0.75 4.36 4.03 2hpyA1 GLN 279 HB2 -0.13 -0.18 0.27 -0.04 2.15 2.08 2hpyA1 GLN 279 HB3 -0.07 0.33 0.29 -0.04 2.02 2.52 2hpyA1 GLN 279 HG2 -0.08 0.47 0.14 -0.04 2.40 2.89 2hpyA1 GLN 279 HG3 -0.26 0.21 0.31 -0.04 2.39 2.60 2hpyA1 GLN 279 HE21 -0.70 -0.20 0.02 -0.04 6.97 6.05 2hpyA1 GLN 279 HE22 -0.87 0.80 0.24 -0.04 7.69 7.82 2hpyA1 GLY 280 H 0.13 0.27 0.46 -0.55 8.43 8.74 2hpyA1 GLY 280 HA2 0.06 -0.07 0.35 -0.51 4.01 3.84 2hpyA1 GLY 280 HA3 0.02 0.09 0.67 -0.51 4.01 4.28 2hpyA1 SER 281 H 0.12 0.43 0.16 -0.55 8.46 8.63 2hpyA1 SER 281 HA 0.03 0.04 0.36 -0.75 4.49 4.16 2hpyA1 SER 281 HB2 0.18 -0.14 0.16 -0.04 3.95 4.11 2hpyA1 SER 281 HB3 0.17 0.01 0.12 -0.04 3.93 4.19 2hpyA1 ASP 282 H 0.04 0.15 0.13 -0.55 8.40 8.17 2hpyA1 ASP 282 HA -0.24 0.26 1.06 -0.75 4.63 4.96 2hpyA1 ASP 282 HB2 -0.04 -0.01 0.02 -0.04 2.71 2.64 2hpyA1 ASP 282 HB3 -0.02 -0.04 0.16 -0.04 2.70 2.76 2hpyA1 PHE 283 H -0.48 0.41 0.15 -0.55 8.34 7.87 2hpyA1 PHE 283 HA -0.07 0.09 0.68 -0.75 4.62 4.56 2hpyA1 PHE 283 HB2 0.33 -0.04 0.06 -0.04 3.15 3.46 2hpyA1 PHE 283 HB3 -0.03 0.07 -0.03 -0.04 3.06 3.03 2hpyA1 PHE 283 HD2 0.37 0.01 -0.27 -0.04 7.28 7.35 2hpyA1 PHE 283 HE2 0.33 0.06 -0.08 -0.04 7.38 7.65 2hpyA1 PHE 283 HZ 0.14 0.00 -0.09 -0.04 7.32 7.33 2hpyA1 GLY 284 H 0.17 0.05 0.17 -0.55 8.43 8.27 2hpyA1 GLY 284 HA2 0.23 0.45 0.87 -0.51 4.01 5.05 2hpyA1 GLY 284 HA3 0.16 -0.01 0.40 -0.51 4.01 4.05 2hpyA1 PRO 285 HA 0.22 0.06 0.41 -0.51 4.44 4.62 2hpyA1 PRO 285 HB2 0.01 -0.06 -0.18 -0.04 2.28 2.00 2hpyA1 PRO 285 HB3 0.09 0.21 -0.04 -0.04 2.02 2.24 2hpyA1 PRO 285 HG2 0.07 -0.09 0.13 -0.04 2.03 2.10 2hpyA1 PRO 285 HG3 0.08 0.22 0.12 -0.04 2.03 2.40 2hpyA1 PRO 285 HD2 0.19 0.06 0.32 -0.04 3.68 4.21 2hpyA1 PRO 285 HD3 0.25 0.38 0.27 -0.04 3.65 4.50 2hpyA1 ILE 286 H 0.10 0.19 -0.19 -0.55 8.25 7.80 2hpyA1 ILE 286 HA 0.01 0.03 0.38 -0.75 4.18 3.85 2hpyA1 ILE 286 HB 0.07 0.01 0.03 -0.04 1.89 1.96 2hpyA1 ILE 286 HG12 0.03 0.00 0.09 -0.04 1.49 1.57 2hpyA1 ILE 286 HG13 0.00 0.05 0.05 -0.04 1.21 1.27 2hpyA1 ILE 286 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 2hpyA1 ILE 286 HD13 -0.10 0.00 -0.01 -0.04 0.88 0.73 2hpyA1 PHE 287 H 0.27 0.16 -0.34 -0.55 8.34 7.88 2hpyA1 PHE 287 HA -0.00 0.03 0.36 -0.75 4.62 4.26 2hpyA1 PHE 287 HB2 0.09 -0.16 0.19 -0.04 3.15 3.23 2hpyA1 PHE 287 HB3 0.09 0.12 0.16 -0.04 3.06 3.39 2hpyA1 PHE 287 HD2 -0.12 -0.00 0.03 -0.04 7.28 7.15 2hpyA1 PHE 287 HE2 -0.28 0.02 -0.02 -0.04 7.38 7.06 2hpyA1 PHE 287 HZ -0.59 0.02 -0.02 -0.04 7.32 6.69 2hpyA1 MET 288 H 0.12 0.21 -0.07 -0.55 8.47 8.18 2hpyA1 MET 288 HA -0.18 0.17 0.63 -0.75 4.52 4.38 2hpyA1 MET 288 HB2 -0.25 0.04 0.02 -0.04 2.15 1.92 2hpyA1 MET 288 HB3 0.10 -0.07 0.08 -0.04 2.03 2.11 2hpyA1 MET 288 HG2 0.13 0.03 -0.03 -0.04 2.63 2.72 2hpyA1 MET 288 HG3 0.19 -0.03 -0.11 -0.04 2.56 2.57 2hpyA1 MET 288 HE3 -0.59 0.03 -0.09 -0.04 2.10 1.42 2hpyA1 THR 289 H 0.10 0.31 -0.23 -0.55 8.28 7.91 2hpyA1 THR 289 HA 0.22 0.01 0.39 -0.75 4.39 4.24 2hpyA1 THR 289 HB -0.01 0.04 0.17 -0.04 4.32 4.48 2hpyA1 THR 289 HG23 -0.08 -0.01 -0.05 -0.04 1.22 1.05 2hpyA1 ILE 290 H 0.05 0.44 -0.04 -0.55 8.25 8.15 2hpyA1 ILE 290 HA 0.03 -0.02 0.29 -0.75 4.18 3.72 2hpyA1 ILE 290 HB 0.03 0.13 0.09 -0.04 1.89 2.10 2hpyA1 ILE 290 HG12 0.03 0.35 0.20 -0.04 1.49 2.03 2hpyA1 ILE 290 HG13 0.02 -0.02 0.03 -0.04 1.21 1.20 2hpyA1 ILE 290 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.76 2hpyA1 ILE 290 HD13 -0.04 -0.04 0.02 -0.04 0.88 0.77 2hpyA1 PRO 291 HA 0.15 0.04 0.38 -0.51 4.44 4.49 2hpyA1 PRO 291 HB2 0.16 -0.05 -0.14 -0.04 2.28 2.22 2hpyA1 PRO 291 HB3 0.04 0.07 -0.10 -0.04 2.02 2.00 2hpyA1 PRO 291 HG2 0.06 0.07 0.09 -0.04 2.03 2.21 2hpyA1 PRO 291 HG3 -0.14 0.05 0.13 -0.04 2.03 2.04 2hpyA1 PRO 291 HD2 0.04 0.01 -0.19 -0.04 3.68 3.49 2hpyA1 PRO 291 HD3 0.02 0.11 0.16 -0.04 3.65 3.91 2hpyA1 ALA 292 H 0.18 0.42 -0.37 -0.55 8.40 8.08 2hpyA1 ALA 292 HA -0.10 -0.02 0.32 -0.75 4.34 3.79 2hpyA1 ALA 292 HB3 0.17 0.01 0.12 -0.04 1.41 1.68 2hpyA1 PHE 293 H 0.28 0.84 0.15 -0.55 8.34 9.06 2hpyA1 PHE 293 HA -0.02 0.02 0.42 -0.75 4.62 4.28 2hpyA1 PHE 293 HB2 -0.08 0.06 0.06 -0.04 3.15 3.15 2hpyA1 PHE 293 HB3 -0.10 -0.03 -0.03 -0.04 3.06 2.86 2hpyA1 PHE 293 HD2 0.13 0.06 0.04 -0.04 7.28 7.47 2hpyA1 PHE 293 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 2hpyA1 PHE 293 HZ -0.04 0.04 -0.13 -0.04 7.32 7.15 2hpyA1 PHE 294 H 0.18 0.60 -0.28 -0.55 8.34 8.28 2hpyA1 PHE 294 HA 0.01 0.00 0.52 -0.75 4.62 4.40 2hpyA1 PHE 294 HB2 -0.06 -0.08 0.07 -0.04 3.15 3.04 2hpyA1 PHE 294 HB3 -0.08 0.21 0.15 -0.04 3.06 3.30 2hpyA1 PHE 294 HD2 -0.07 -0.01 0.01 -0.04 7.28 7.17 2hpyA1 PHE 294 HE2 -0.09 0.13 -0.05 -0.04 7.38 7.33 2hpyA1 PHE 294 HZ -0.11 -0.05 -0.17 -0.04 7.32 6.94 2hpyA1 ALA 295 H -0.28 0.49 -0.08 -0.55 8.40 7.98 2hpyA1 ALA 295 HA -1.13 0.13 0.53 -0.75 4.34 3.12 2hpyA1 ALA 295 HB3 -1.13 0.03 0.20 -0.04 1.41 0.47 2hpyA1 LYS 296 H -0.26 0.31 -0.51 -0.55 8.42 7.40 2hpyA1 LYS 296 HA -0.06 0.04 0.32 -0.75 4.32 3.87 2hpyA1 LYS 296 HB2 -0.03 0.17 0.00 -0.04 1.87 1.97 2hpyA1 LYS 296 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.75 2hpyA1 LYS 296 HG2 -0.22 -0.03 0.01 -0.04 1.46 1.18 2hpyA1 LYS 296 HG3 -0.33 0.16 0.09 -0.04 1.46 1.35 2hpyA1 LYS 296 HD2 -0.70 -0.02 0.02 -0.04 1.69 0.94 2hpyA1 LYS 296 HD3 -0.75 -0.04 0.01 -0.04 1.68 0.86 2hpyA1 LYS 296 HE2 -0.96 -0.05 -0.05 -0.04 2.99 1.89 2hpyA1 LYS 296 HE3 -0.68 -0.01 -0.03 -0.04 2.99 2.22 2hpyA1 THR 297 H -0.23 0.62 -0.55 -0.55 8.28 7.58 2hpyA1 THR 297 HA 0.06 0.03 0.54 -0.75 4.39 4.26 2hpyA1 THR 297 HB 0.08 -0.14 0.13 -0.04 4.32 4.35 2hpyA1 THR 297 HG23 0.17 0.00 0.06 -0.04 1.22 1.42 2hpyA1 SER 298 H -0.13 0.64 -0.29 -0.55 8.46 8.13 2hpyA1 SER 298 HA 0.48 0.02 0.33 -0.75 4.49 4.56 2hpyA1 SER 298 HB2 0.58 -0.03 0.09 -0.04 3.95 4.55 2hpyA1 SER 298 HB3 -0.07 0.23 0.20 -0.04 3.93 4.25 2hpyA1 ALA 299 H 0.01 0.34 -0.67 -0.55 8.40 7.54 2hpyA1 ALA 299 HA -0.14 0.11 0.43 -0.75 4.34 3.98 2hpyA1 ALA 299 HB3 -0.21 0.00 0.08 -0.04 1.41 1.24 2hpyA1 VAL 300 H -0.11 0.49 -0.27 -0.55 8.24 7.80 2hpyA1 VAL 300 HA -0.08 0.23 1.04 -0.75 4.13 4.57 2hpyA1 VAL 300 HB 0.03 0.04 0.06 -0.04 2.12 2.22 2hpyA1 VAL 300 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2hpyA1 VAL 300 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.71 2hpyA1 TYR 301 H 0.04 0.47 0.16 -0.55 8.29 8.41 2hpyA1 TYR 301 HA 0.03 -0.02 0.24 -0.75 4.56 4.05 2hpyA1 TYR 301 HB2 0.02 -0.04 0.15 -0.04 3.06 3.15 2hpyA1 TYR 301 HB3 -0.00 0.02 0.11 -0.04 2.98 3.07 2hpyA1 TYR 301 HD2 -0.02 -0.06 -0.33 -0.04 7.15 6.70 2hpyA1 TYR 301 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.80 2hpyA1 ASN 302 H -0.26 0.12 -1.10 -0.55 8.53 6.76 2hpyA1 ASN 302 HA 0.01 0.16 0.86 -0.75 4.76 5.03 2hpyA1 ASN 302 HB2 -0.26 0.09 -0.05 -0.04 2.88 2.62 2hpyA1 ASN 302 HB3 -0.13 -0.05 -0.15 -0.04 2.79 2.42 2hpyA1 ASN 302 HD21 -0.03 0.04 -0.06 -0.04 7.03 6.95 2hpyA1 ASN 302 HD22 -0.17 0.04 -0.06 -0.04 7.74 7.51 2hpyA1 PRO 303 HA 0.11 0.01 0.48 -0.51 4.44 4.53 2hpyA1 PRO 303 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 2hpyA1 PRO 303 HB3 0.07 0.07 0.07 -0.04 2.02 2.18 2hpyA1 PRO 303 HG2 -0.03 0.11 0.02 -0.04 2.03 2.09 2hpyA1 PRO 303 HG3 -0.03 0.00 0.02 -0.04 2.03 1.98 2hpyA1 PRO 303 HD2 -0.07 0.34 0.25 -0.04 3.68 4.15 2hpyA1 PRO 303 HD3 -0.12 0.10 0.05 -0.04 3.65 3.64 2hpyA1 VAL 304 H 0.04 0.39 -0.23 -0.55 8.24 7.89 2hpyA1 VAL 304 HA 0.06 0.07 0.27 -0.75 4.13 3.78 2hpyA1 VAL 304 HB 0.08 0.02 -0.10 -0.04 2.12 2.08 2hpyA1 VAL 304 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 2hpyA1 VAL 304 HG23 0.05 0.01 -0.07 -0.04 0.95 0.89 2hpyA1 ILE 305 H 0.10 0.22 -0.54 -0.55 8.25 7.48 2hpyA1 ILE 305 HA 0.08 0.03 0.28 -0.75 4.18 3.82 2hpyA1 ILE 305 HB 0.11 0.15 0.15 -0.04 1.89 2.26 2hpyA1 ILE 305 HG12 0.10 -0.09 -0.03 -0.04 1.49 1.44 2hpyA1 ILE 305 HG13 0.16 0.13 0.07 -0.04 1.21 1.52 2hpyA1 ILE 305 HG23 0.09 -0.03 -0.18 -0.04 0.93 0.76 2hpyA1 ILE 305 HD13 0.18 -0.03 -0.03 -0.04 0.88 0.96 2hpyA1 TYR 306 H 0.16 0.67 -0.13 -0.55 8.29 8.44 2hpyA1 TYR 306 HA -0.04 -0.02 0.33 -0.75 4.56 4.08 2hpyA1 TYR 306 HB2 -0.12 0.06 0.06 -0.04 3.06 3.03 2hpyA1 TYR 306 HB3 -0.13 0.10 0.19 -0.04 2.98 3.09 2hpyA1 TYR 306 HD2 -0.34 0.02 -0.03 -0.04 7.15 6.76 2hpyA1 TYR 306 HE2 -0.74 -0.01 -0.09 -0.04 6.85 5.97 2hpyA1 ILE 307 H 0.10 0.95 -0.11 -0.55 8.25 8.64 2hpyA1 ILE 307 HA 0.06 -0.05 0.28 -0.75 4.18 3.72 2hpyA1 ILE 307 HB 0.07 0.07 0.01 -0.04 1.89 2.00 2hpyA1 ILE 307 HG12 0.47 -0.09 -0.05 -0.04 1.49 1.78 2hpyA1 ILE 307 HG13 0.14 0.27 0.12 -0.04 1.21 1.70 2hpyA1 ILE 307 HG23 0.03 -0.03 0.10 -0.04 0.93 0.99 2hpyA1 ILE 307 HD13 0.15 -0.03 -0.08 -0.04 0.88 0.88 2hpyA1 MET 308 H 0.04 0.19 -1.03 -0.55 8.47 7.13 2hpyA1 MET 308 HA 0.02 0.12 0.88 -0.75 4.52 4.78 2hpyA1 MET 308 HB2 0.05 0.09 -0.00 -0.04 2.15 2.24 2hpyA1 MET 308 HB3 0.03 -0.10 0.02 -0.04 2.03 1.93 2hpyA1 MET 308 HG2 0.05 -0.04 -0.49 -0.04 2.63 2.11 2hpyA1 MET 308 HG3 0.05 -0.04 -0.12 -0.04 2.56 2.41 2hpyA1 MET 308 HE3 0.03 -0.02 -0.04 -0.04 2.10 2.03 2hpyA1 MET 309 H 0.05 0.44 0.11 -0.55 8.47 8.52 2hpyA1 MET 309 HA 0.03 0.16 0.86 -0.75 4.52 4.82 2hpyA1 MET 309 HB2 0.07 0.03 0.08 -0.04 2.15 2.29 2hpyA1 MET 309 HB3 0.05 -0.04 0.18 -0.04 2.03 2.17 2hpyA1 MET 309 HG2 0.04 0.02 -0.13 -0.04 2.63 2.52 2hpyA1 MET 309 HG3 0.06 0.16 -0.01 -0.04 2.56 2.72 2hpyA1 MET 309 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.93 2hpyA1 ASN 310 H 0.00 0.17 -0.53 -0.55 8.53 7.63 2hpyA1 ASN 310 HA 0.02 0.11 0.67 -0.75 4.76 4.81 2hpyA1 ASN 310 HB2 -0.00 0.21 -0.07 -0.04 2.88 2.98 2hpyA1 ASN 310 HB3 -0.13 -0.11 0.18 -0.04 2.79 2.69 2hpyA1 ASN 310 HD21 0.10 -0.05 0.02 -0.04 7.03 7.06 2hpyA1 ASN 310 HD22 0.11 0.22 0.08 -0.04 7.74 8.10 2hpyA1 LYS 311 H -0.00 0.25 -0.02 -0.55 8.42 8.10 2hpyA1 LYS 311 HA -0.03 0.12 0.33 -0.75 4.32 3.98 2hpyA1 LYS 311 HB2 -0.01 0.05 0.11 -0.04 1.87 1.97 2hpyA1 LYS 311 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 2hpyA1 LYS 311 HG2 -0.03 0.27 0.03 -0.04 1.46 1.69 2hpyA1 LYS 311 HG3 -0.03 -0.09 0.06 -0.04 1.46 1.37 2hpyA1 LYS 311 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2hpyA1 LYS 311 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2hpyA1 LYS 311 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2hpyA1 LYS 311 HE3 -0.02 0.29 -0.14 -0.04 2.99 3.08 2hpyA1 GLN 312 H -0.02 0.10 -0.17 -0.55 8.47 7.84 2hpyA1 GLN 312 HA -0.07 0.09 0.31 -0.75 4.36 3.94 2hpyA1 GLN 312 HB2 -0.02 0.09 -0.00 -0.04 2.15 2.18 2hpyA1 GLN 312 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.92 2hpyA1 GLN 312 HG2 -0.04 0.02 -0.55 -0.04 2.40 1.78 2hpyA1 GLN 312 HG3 -0.08 -0.03 -0.10 -0.04 2.39 2.13 2hpyA1 GLN 312 HE21 0.02 0.04 -0.15 -0.04 6.97 6.84 2hpyA1 GLN 312 HE22 0.04 -0.04 -0.14 -0.04 7.69 7.50 2hpyA1 PHE 313 H 0.01 0.08 -0.27 -0.55 8.34 7.60 2hpyA1 PHE 313 HA -0.25 0.07 0.44 -0.75 4.62 4.13 2hpyA1 PHE 313 HB2 -0.48 -0.06 0.01 -0.04 3.15 2.57 2hpyA1 PHE 313 HB3 -0.56 0.15 -0.02 -0.04 3.06 2.59 2hpyA1 PHE 313 HD2 -0.33 0.00 -0.17 -0.04 7.28 6.74 2hpyA1 PHE 313 HE2 -0.07 0.04 -0.07 -0.04 7.38 7.23 2hpyA1 PHE 313 HZ -0.02 -0.00 0.02 -0.04 7.32 7.27 2hpyA1 ARG 314 H -0.08 0.81 -0.07 -0.55 8.46 8.57 2hpyA1 ARG 314 HA -0.18 0.05 0.41 -0.75 4.34 3.86 2hpyA1 ARG 314 HB2 -0.05 0.15 -0.00 -0.04 1.90 1.96 2hpyA1 ARG 314 HB3 -0.07 0.00 0.12 -0.04 1.80 1.81 2hpyA1 ARG 314 HG2 -0.08 -0.06 -0.25 -0.04 1.67 1.24 2hpyA1 ARG 314 HG3 -0.08 -0.04 0.00 -0.04 1.67 1.51 2hpyA1 ARG 314 HD2 -0.03 -0.06 -0.00 -0.04 3.22 3.09 2hpyA1 ARG 314 HD3 -0.02 0.19 0.05 -0.04 3.22 3.39 2hpyA1 ASN 315 H -0.14 0.68 -0.15 -0.55 8.53 8.37 2hpyA1 ASN 315 HA -0.12 -0.01 0.43 -0.75 4.76 4.30 2hpyA1 ASN 315 HB2 -0.12 0.11 0.14 -0.04 2.88 2.97 2hpyA1 ASN 315 HB3 -0.10 -0.07 -0.02 -0.04 2.79 2.56 2hpyA1 ASN 315 HD21 -0.04 0.05 -0.06 -0.04 7.03 6.94 2hpyA1 ASN 315 HD22 -0.06 0.51 -0.16 -0.04 7.74 7.98 2hpyA1 CYS 316 H -0.34 0.65 -0.08 -0.55 8.50 8.18 2hpyA1 CYS 316 HA -0.39 -0.01 0.42 -0.75 4.58 3.85 2hpyA1 CYS 316 HB2 -0.69 0.07 0.15 -0.04 2.97 2.46 2hpyA1 CYS 316 HB3 -1.47 -0.02 -0.03 -0.04 2.97 1.41 2hpyA1 MET 317 H -0.51 0.52 -0.44 -0.55 8.47 7.49 2hpyA1 MET 317 HA -0.26 -0.01 0.41 -0.75 4.52 3.90 2hpyA1 MET 317 HB2 -0.69 0.03 0.09 -0.04 2.15 1.54 2hpyA1 MET 317 HB3 -0.30 0.29 0.23 -0.04 2.03 2.21 2hpyA1 MET 317 HG2 -0.12 -0.05 -0.16 -0.04 2.63 2.26 2hpyA1 MET 317 HG3 -0.18 -0.06 -0.02 -0.04 2.56 2.27 2hpyA1 MET 317 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 2hpyA1 VAL 318 H -0.17 0.59 0.11 -0.55 8.24 8.22 2hpyA1 VAL 318 HA -0.06 -0.02 0.39 -0.75 4.13 3.68 2hpyA1 VAL 318 HB -0.08 0.05 0.11 -0.04 2.12 2.16 2hpyA1 VAL 318 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.76 2hpyA1 VAL 318 HG23 -0.07 0.04 0.01 -0.04 0.95 0.89 2hpyA1 THR 319 H -0.09 0.77 -0.24 -0.55 8.28 8.17 2hpyA1 THR 319 HA -0.02 0.07 0.14 -0.75 4.39 3.82 2hpyA1 THR 319 HB -0.01 0.18 0.15 -0.04 4.32 4.59 2hpyA1 THR 319 HG23 0.05 -0.05 -0.13 -0.04 1.22 1.06 2hpyA1 THR 320 H -0.02 0.38 -0.27 -0.55 8.28 7.82 2hpyA1 THR 320 HA 0.01 0.06 0.38 -0.75 4.39 4.09 2hpyA1 THR 320 HB -0.03 0.03 0.18 -0.04 4.32 4.46 2hpyA1 THR 320 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.07 2hpyA1 LEU 321 H -0.03 0.87 0.07 -0.55 8.37 8.74 2hpyA1 LEU 321 HA 0.01 -0.03 0.40 -0.75 4.35 3.97 2hpyA1 LEU 321 HB2 -0.03 0.07 0.13 -0.04 1.64 1.77 2hpyA1 LEU 321 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.50 2hpyA1 LEU 321 HG -0.04 0.07 0.01 -0.04 1.64 1.64 2hpyA1 LEU 321 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2hpyA1 LEU 321 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2hpyA1 CYS 322 H -0.01 0.77 -0.29 -0.55 8.50 8.41 2hpyA1 CYS 322 HA -0.00 -0.04 0.48 -0.75 4.58 4.26 2hpyA1 CYS 322 HB2 -0.01 0.28 0.08 -0.04 2.97 3.29 2hpyA1 CYS 322 HB3 -0.01 -0.18 0.19 -0.04 2.97 2.93 2hpyA1 CYS 323 H 0.01 0.45 -1.13 -0.55 8.50 7.28 2hpyA1 CYS 323 HA 0.02 0.08 0.36 -0.75 4.58 4.28 2hpyA1 CYS 323 HB2 0.00 -0.12 -0.06 -0.04 2.97 2.75 2hpyA1 CYS 323 HB3 0.01 -0.07 0.03 -0.04 2.97 2.90 2hpyA1 GLY 324 H 0.00 0.08 0.34 -0.55 8.43 8.30 2hpyA1 GLY 324 HA2 -0.00 -0.05 0.47 -0.51 4.01 3.91 2hpyA1 GLY 324 HA3 -0.00 -0.16 0.45 -0.51 4.01 3.78 2hpyA1 LYS 325 H -0.00 0.01 -0.04 -0.55 8.42 7.83 2hpyA1 LYS 325 HA -0.00 0.30 0.54 -0.75 4.32 4.40 2hpyA1 LYS 325 HB2 -0.01 0.06 -0.12 -0.04 1.87 1.77 2hpyA1 LYS 325 HB3 -0.01 -0.13 0.15 -0.04 1.79 1.76 2hpyA1 LYS 325 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 2hpyA1 LYS 325 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 2hpyA1 LYS 325 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2hpyA1 LYS 325 HD3 -0.01 -0.06 0.08 -0.04 1.68 1.65 2hpyA1 LYS 325 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2hpyA1 LYS 325 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.89 2hpyA1 ASN 326 H -0.01 0.06 0.10 -0.55 8.53 8.14 2hpyA1 ASN 326 HA -0.01 0.01 0.39 -0.75 4.76 4.40 2hpyA1 ASN 326 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 2hpyA1 ASN 326 HB3 -0.01 0.24 -0.04 -0.04 2.79 2.94 2hpyA1 ASN 326 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2hpyA1 ASN 326 HD22 -0.01 0.03 0.04 -0.04 7.74 7.75 2hpyA1 PRO 327 HA -0.03 0.19 0.30 -0.51 4.44 4.39 2hpyA1 PRO 327 HB2 -0.04 -0.05 0.07 -0.04 2.28 2.21 2hpyA1 PRO 327 HB3 -0.04 0.05 -0.02 -0.04 2.02 1.98 2hpyA1 PRO 327 HG2 -0.02 0.10 -0.17 -0.04 2.03 1.90 2hpyA1 PRO 327 HG3 -0.02 -0.00 -0.02 -0.04 2.03 1.94 2hpyA1 PRO 327 HD2 -0.01 0.08 0.12 -0.04 3.68 3.82 2hpyA1 PRO 327 HD3 -0.01 0.04 0.04 -0.04 3.65 3.67 2hpyA1 LEU 328 H -0.02 0.10 -0.98 -0.55 8.37 6.93 2hpyA1 LEU 328 HA -0.01 -0.00 0.23 -0.75 4.35 3.81 2hpyA1 LEU 328 HB2 -0.02 -0.11 0.01 -0.04 1.64 1.48 2hpyA1 LEU 328 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 2hpyA1 LEU 328 HG -0.01 -0.01 0.03 -0.04 1.64 1.60 2hpyA1 LEU 328 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.88 2hpyA1 LEU 328 HD23 -0.02 0.08 0.04 -0.04 0.89 0.95 2hpyA1 GLY 329 H -0.02 0.04 0.07 -0.55 8.43 7.97 2hpyA1 GLY 329 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 2hpyA1 GLY 329 HA3 -0.03 -0.05 0.45 -0.51 4.01 3.88 2hpyA1 ASP 330 H -0.02 0.08 0.25 -0.55 8.40 8.16 2hpyA1 ASP 330 HA -0.01 0.20 0.82 -0.75 4.63 4.89 2hpyA1 ASP 330 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 2hpyA1 ASP 330 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.74 2hpyA1 ASP 331 H -0.03 0.06 0.08 -0.55 8.40 7.96 2hpyA1 ASP 331 HA -0.04 0.07 0.28 -0.75 4.63 4.19 2hpyA1 ASP 331 HB2 -0.02 0.23 -0.19 -0.04 2.71 2.69 2hpyA1 ASP 331 HB3 -0.02 -0.32 0.30 -0.04 2.70 2.61 2hpyA1 GLU 332 H -0.02 0.21 0.19 -0.55 8.60 8.43 2hpyA1 GLU 332 HA -0.02 0.14 0.72 -0.75 4.29 4.37 2hpyA1 GLU 332 HB2 -0.03 0.04 0.02 -0.04 2.09 2.08 2hpyA1 GLU 332 HB3 -0.02 0.13 -0.09 -0.04 1.99 1.97 2hpyA1 GLU 332 HG2 -0.02 -0.13 -0.01 -0.04 2.34 2.13 2hpyA1 GLU 332 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 2hpyA1 ALA 333 H -0.01 0.09 0.08 -0.55 8.40 8.01 2hpyA1 ALA 333 HA -0.01 0.03 0.36 -0.75 4.34 3.97 2hpyA1 ALA 333 HB3 -0.01 0.06 0.05 -0.04 1.41 1.48 2hpyA1 SER 334 H -0.01 -0.20 -2.14 -0.55 8.46 5.56 2hpyA1 SER 334 HA -0.00 0.14 0.68 -0.75 4.49 4.55 2hpyA1 SER 334 HB2 -0.00 0.06 0.04 -0.04 3.95 4.01 2hpyA1 SER 334 HB3 -0.00 -0.18 0.17 -0.04 3.93 3.88 2hpyA1 THR 335 H -0.00 0.06 0.10 -0.55 8.28 7.89 2hpyA1 THR 335 HA -0.00 0.05 0.28 -0.75 4.39 3.97 2hpyA1 THR 335 HB 0.00 0.16 0.09 -0.04 4.32 4.52 2hpyA1 THR 335 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 2hpyA1 THR 336 H -0.00 0.20 0.18 -0.55 8.28 8.11 2hpyA1 THR 336 HA -0.03 0.12 0.71 -0.75 4.39 4.43 2hpyA1 THR 336 HB -0.01 -0.10 0.10 -0.04 4.32 4.27 2hpyA1 THR 336 HG23 -0.02 0.04 -0.05 -0.04 1.22 1.14 2hpyA1 VAL 337 H -0.01 0.20 0.07 -0.55 8.24 7.96 2hpyA1 VAL 337 HA 0.04 0.08 0.28 -0.75 4.13 3.77 2hpyA1 VAL 337 HB 0.02 0.20 0.16 -0.04 2.12 2.46 2hpyA1 VAL 337 HG13 -0.06 -0.02 -0.48 -0.04 0.97 0.36 2hpyA1 VAL 337 HG23 0.12 -0.03 -0.23 -0.04 0.95 0.77 2hpyA1 SER 338 H 0.07 0.29 0.07 -0.55 8.46 8.34 2hpyA1 SER 338 HA -0.14 0.16 0.35 -0.75 4.49 4.10 2hpyA1 SER 338 HB2 -0.02 -0.21 -0.10 -0.04 3.95 3.59 2hpyA1 SER 338 HB3 -0.20 0.06 0.19 -0.04 3.93 3.94 2hpyA1 LYS 339 H -0.17 0.03 0.12 -0.55 8.42 7.85 2hpyA1 LYS 339 HA -0.08 0.26 1.00 -0.75 4.32 4.75 2hpyA1 LYS 339 HB2 -0.18 0.16 0.09 -0.04 1.87 1.90 2hpyA1 LYS 339 HB3 -0.11 -0.14 0.22 -0.04 1.79 1.72 2hpyA1 LYS 339 HG2 -0.05 -0.02 -0.10 -0.04 1.46 1.25 2hpyA1 LYS 339 HG3 -0.06 0.10 0.09 -0.04 1.46 1.55 2hpyA1 LYS 339 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 2hpyA1 LYS 339 HD3 -0.05 0.03 0.05 -0.04 1.68 1.67 2hpyA1 LYS 339 HE2 -0.05 -0.09 0.07 -0.04 2.99 2.87 2hpyA1 LYS 339 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 2hpyA1 THR 340 H -0.06 0.04 0.18 -0.55 8.28 7.90 2hpyA1 THR 340 HA -0.02 0.27 0.89 -0.75 4.39 4.77 2hpyA1 THR 340 HB -0.02 0.03 0.04 -0.04 4.32 4.32 2hpyA1 THR 340 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.15 2hpyA1 GLU 341 H -0.03 -0.10 -0.00 -0.55 8.60 7.92 2hpyA1 GLU 341 HA -0.01 0.18 0.42 -0.75 4.29 4.13 2hpyA1 GLU 341 HB2 -0.00 0.07 0.13 -0.04 2.09 2.24 2hpyA1 GLU 341 HB3 -0.01 0.11 0.11 -0.04 1.99 2.16 2hpyA1 GLU 341 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.30 2hpyA1 GLU 341 HG3 0.01 -0.00 -0.15 -0.04 2.34 2.15 2hpyA1 THR 342 H 0.00 0.15 -0.04 -0.55 8.28 7.84 2hpyA1 THR 342 HA -0.00 0.23 0.56 -0.75 4.39 4.42 2hpyA1 THR 342 HB -0.00 0.01 0.04 -0.04 4.32 4.33 2hpyA1 THR 342 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 2hpyA1 SER 343 H -0.00 0.30 -0.89 -0.55 8.46 7.32 2hpyA1 SER 343 HA 0.02 0.07 0.43 -0.75 4.49 4.25 2hpyA1 SER 343 HB2 -0.01 -0.24 -0.54 -0.04 3.95 3.12 2hpyA1 SER 343 HB3 -0.01 0.21 -0.20 -0.04 3.93 3.89 2hpyA1 GLN 344 H 0.00 -0.11 -0.92 -0.55 8.47 6.90 2hpyA1 GLN 344 HA -0.00 0.00 0.31 -0.75 4.36 3.91 2hpyA1 GLN 344 HB2 -0.00 0.07 -0.09 -0.04 2.15 2.09 2hpyA1 GLN 344 HB3 -0.00 0.04 0.02 -0.04 2.02 2.03 2hpyA1 GLN 344 HG2 0.00 -0.01 -0.22 -0.04 2.40 2.13 2hpyA1 GLN 344 HG3 -0.00 0.03 -0.10 -0.04 2.39 2.27 2hpyA1 GLN 344 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2hpyA1 GLN 344 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.61 2hpyA1 VAL 345 H -0.00 0.07 0.16 -0.55 8.24 7.91 2hpyA1 VAL 345 HA 0.00 0.03 0.40 -0.75 4.13 3.81 2hpyA1 VAL 345 HB -0.00 -0.03 0.14 -0.04 2.12 2.19 2hpyA1 VAL 345 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.86 2hpyA1 VAL 345 HG23 0.00 0.01 0.09 -0.04 0.95 1.01 2hpyA1 ALA 346 H 0.00 0.08 0.09 -0.55 8.40 8.02 2hpyA1 ALA 346 HA -0.00 0.20 0.86 -0.75 4.34 4.64 2hpyA1 ALA 346 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 2hpyA1 PRO 347 HA -0.00 0.10 0.54 -0.51 4.44 4.57 2hpyA1 PRO 347 HB2 -0.01 -0.08 0.21 -0.04 2.28 2.36 2hpyA1 PRO 347 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2hpyA1 PRO 347 HG2 -0.00 0.06 0.02 -0.04 2.03 2.07 2hpyA1 PRO 347 HG3 -0.00 0.00 0.00 -0.04 2.03 1.99 2hpyA1 PRO 347 HD2 -0.00 0.20 -0.10 -0.04 3.68 3.73 2hpyA1 PRO 347 HD3 -0.00 -0.05 -0.36 -0.04 3.65 3.20 2hpyA1 ALA 348 H -0.01 0.13 0.03 -0.55 8.40 8.01 2hpyA1 ALA 348 HA -0.01 0.26 0.63 -0.75 4.34 4.47 2hpyA1 ALA 348 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41