============================================================================= 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 43.965 6.812 -31.386 -99.200 -91.000 TYR 10 0.840 49.373 0.365 -29.394 -99.200 -91.000 PHE 13 1.000 39.497 -2.621 -24.147 -99.200 -91.000 PHE 24 1.000 45.164 12.887 -28.491 -99.200 -91.000 TYR 29 0.840 34.682 7.742 -17.980 -99.200 -91.000 TYR 30 0.840 37.254 2.403 -24.615 -99.200 -91.000 TRP 35 1.040 35.690 2.089 -9.383 -99.200 -91.000 TRP6 35 1.020 37.814 1.933 -8.347 -99.200 -91.000 PHE 37 1.000 39.627 6.483 -16.729 -99.200 -91.000 TYR 43 0.840 48.803 10.269 -7.381 -99.200 -91.000 PHE 45 1.000 42.079 19.185 -5.256 -99.200 -91.000 PHE 52 1.000 50.485 26.745 -5.032 -99.200 -91.000 PHE 56 1.000 55.315 30.900 -3.502 -99.200 -91.000 TYR 60 0.840 58.290 34.259 1.079 -99.200 -91.000 HIS 65 0.900 65.563 32.597 5.629 -99.200 -91.000 TYR 74 0.840 73.014 29.600 -6.187 -99.200 -91.000 PHE 85 1.000 57.894 26.752 -15.131 -99.200 -91.000 PHE 88 1.000 50.133 26.146 -9.863 -99.200 -91.000 PHE 91 1.000 52.569 16.619 -11.472 -99.200 -91.000 TYR 96 0.840 40.024 20.178 -18.704 -99.200 -91.000 HIS 100 0.900 36.765 17.361 -18.319 -99.200 -91.000 TYR 102 0.840 37.448 13.464 -23.938 -99.200 -91.000 PHE 103 1.000 45.903 13.788 -22.629 -99.200 -91.000 PHE 105 1.000 42.312 22.111 -22.389 -99.200 -91.000 PHE 115 1.000 58.240 21.634 -22.699 -99.200 -91.000 PHE 116 1.000 55.033 22.957 -19.085 -99.200 -91.000 TRP 126 1.040 70.522 16.150 -17.968 -99.200 -91.000 TRP6 126 1.020 72.510 14.892 -18.167 -99.200 -91.000 TYR 136 0.840 85.794 13.041 -8.035 -99.200 -91.000 PHE 146 1.000 86.783 24.631 -8.746 -99.200 -91.000 PHE 148 1.000 80.867 22.988 -8.216 -99.200 -91.000 HIS 152 0.900 82.917 27.441 -10.088 -99.200 -91.000 PHE 159 1.000 75.032 19.824 -17.690 -99.200 -91.000 TRP 161 1.040 65.830 25.662 -15.724 -99.200 -91.000 TRP6 161 1.020 63.794 25.266 -16.887 -99.200 -91.000 TRP 175 1.040 64.114 12.640 -33.089 -99.200 -91.000 TRP6 175 1.020 66.207 12.954 -32.066 -99.200 -91.000 TYR 178 0.840 56.435 15.062 -25.346 -99.200 -91.000 TYR 191 0.840 58.567 5.044 -24.056 -99.200 -91.000 TYR 192 0.840 53.005 3.017 -25.571 -99.200 -91.000 HIS 195 0.900 54.207 8.900 -36.774 -99.200 -91.000 PHE 203 1.000 62.917 11.966 -28.294 -99.200 -91.000 TYR 206 0.840 68.735 12.626 -27.768 -99.200 -91.000 PHE 208 1.000 64.729 3.281 -22.668 -99.200 -91.000 HIS 211 0.900 68.493 13.690 -22.875 -99.200 -91.000 PHE 212 1.000 67.795 5.115 -16.987 -99.200 -91.000 PHE 220 1.000 74.218 3.280 -9.592 -99.200 -91.000 PHE 221 1.000 83.939 7.362 -12.074 -99.200 -91.000 TYR 223 0.840 77.568 5.333 -3.546 -99.200 -91.000 PHE 228 1.000 90.418 5.237 1.575 -99.200 -91.000 PHE 261 1.000 65.811 10.276 -11.273 -99.200 -91.000 TRP 265 1.040 62.075 9.273 -11.987 -99.200 -91.000 TRP6 265 1.020 60.570 10.305 -13.507 -99.200 -91.000 TYR 268 0.840 57.613 5.892 -17.359 -99.200 -91.000 PHE 273 1.000 65.026 -2.368 -22.106 -99.200 -91.000 TYR 274 0.840 57.357 -6.526 -21.544 -99.200 -91.000 PHE 276 1.000 62.007 1.295 -28.483 -99.200 -91.000 HIS 278 0.900 59.120 -7.738 -25.121 -99.200 -91.000 PHE 283 1.000 51.304 -2.917 -24.572 -99.200 -91.000 PHE 287 1.000 53.371 -3.385 -18.569 -99.200 -91.000 PHE 293 1.000 48.200 9.199 -13.279 -99.200 -91.000 PHE 294 1.000 56.120 5.198 -6.733 -99.200 -91.000 TYR 301 0.840 61.469 12.298 -5.447 -99.200 -91.000 TYR 306 0.840 67.130 22.154 0.557 -99.200 -91.000 PHE 313 1.000 64.850 24.856 2.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hpyB1 MET 1 HA 0.05 -0.08 0.25 -0.75 4.52 3.98 2hpyB1 MET 1 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 2hpyB1 MET 1 HB3 0.06 0.01 0.03 -0.04 2.03 2.09 2hpyB1 MET 1 HG2 0.03 -0.02 0.06 -0.04 2.63 2.66 2hpyB1 MET 1 HG3 0.04 -0.01 0.05 -0.04 2.56 2.60 2hpyB1 MET 1 HE3 0.09 0.00 0.04 -0.04 2.10 2.19 2hpyB1 ASN 2 H 0.08 0.12 0.13 -0.55 8.53 8.31 2hpyB1 ASN 2 HA -0.01 0.02 0.44 -0.75 4.76 4.46 2hpyB1 ASN 2 HB2 0.16 0.18 0.18 -0.04 2.88 3.36 2hpyB1 ASN 2 HB3 0.07 -0.04 0.03 -0.04 2.79 2.81 2hpyB1 ASN 2 HD21 0.08 -0.14 -0.05 -0.04 7.03 6.89 2hpyB1 ASN 2 HD22 0.14 0.55 0.09 -0.04 7.74 8.48 2hpyB1 GLY 3 H 0.09 0.02 -0.08 -0.55 8.43 7.92 2hpyB1 GLY 3 HA2 -0.16 0.15 0.69 -0.51 4.01 4.17 2hpyB1 GLY 3 HA3 -0.35 -0.01 0.22 -0.51 4.01 3.36 2hpyB1 THR 4 H -0.39 0.64 0.21 -0.55 8.28 8.18 2hpyB1 THR 4 HA -0.05 0.16 0.97 -0.75 4.39 4.72 2hpyB1 THR 4 HB 0.05 -0.12 0.16 -0.04 4.32 4.37 2hpyB1 THR 4 HG23 0.09 -0.00 -0.13 -0.04 1.22 1.13 2hpyB1 GLU 5 H 0.00 0.19 0.05 -0.55 8.60 8.30 2hpyB1 GLU 5 HA 0.02 0.10 0.85 -0.75 4.29 4.50 2hpyB1 GLU 5 HB2 0.41 -0.01 0.04 -0.04 2.09 2.49 2hpyB1 GLU 5 HB3 0.10 -0.03 0.12 -0.04 1.99 2.13 2hpyB1 GLU 5 HG2 -0.05 0.04 -0.29 -0.04 2.34 1.99 2hpyB1 GLU 5 HG3 0.05 0.12 0.10 -0.04 2.34 2.56 2hpyB1 GLY 6 H -0.70 0.54 0.16 -0.55 8.43 7.89 2hpyB1 GLY 6 HA2 -0.43 0.26 0.82 -0.51 4.01 4.15 2hpyB1 GLY 6 HA3 -2.38 -0.07 0.32 -0.51 4.01 1.36 2hpyB1 PRO 7 HA -0.10 0.17 0.61 -0.51 4.44 4.60 2hpyB1 PRO 7 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 2hpyB1 PRO 7 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2hpyB1 PRO 7 HG2 0.05 0.03 0.03 -0.04 2.03 2.10 2hpyB1 PRO 7 HG3 0.03 0.06 0.06 -0.04 2.03 2.15 2hpyB1 PRO 7 HD2 -0.07 0.06 0.22 -0.04 3.68 3.86 2hpyB1 PRO 7 HD3 -0.07 0.18 0.13 -0.04 3.65 3.84 2hpyB1 ASN 8 H -0.30 -0.11 -0.30 -0.55 8.53 7.28 2hpyB1 ASN 8 HA 0.05 0.24 0.76 -0.75 4.76 5.06 2hpyB1 ASN 8 HB2 0.30 -0.07 -0.03 -0.04 2.88 3.04 2hpyB1 ASN 8 HB3 0.78 -0.01 -0.10 -0.04 2.79 3.41 2hpyB1 ASN 8 HD21 -0.19 0.01 0.01 -0.04 7.03 6.81 2hpyB1 ASN 8 HD22 0.11 -0.04 -0.02 -0.04 7.74 7.75 2hpyB1 PHE 9 H -0.60 -0.03 -0.11 -0.55 8.34 7.05 2hpyB1 PHE 9 HA 0.03 0.28 0.81 -0.75 4.62 4.98 2hpyB1 PHE 9 HB2 -0.09 -0.06 0.06 -0.04 3.15 3.01 2hpyB1 PHE 9 HB3 -0.15 0.10 -0.21 -0.04 3.06 2.76 2hpyB1 PHE 9 HD2 0.06 0.02 -0.17 -0.04 7.28 7.15 2hpyB1 PHE 9 HE2 0.04 0.09 -0.14 -0.04 7.38 7.33 2hpyB1 PHE 9 HZ 0.03 0.08 -0.06 -0.04 7.32 7.32 2hpyB1 TYR 10 H 0.26 0.25 -0.05 -0.55 8.29 8.20 2hpyB1 TYR 10 HA 0.09 0.18 0.62 -0.75 4.56 4.69 2hpyB1 TYR 10 HB2 0.03 0.06 -0.22 -0.04 3.06 2.89 2hpyB1 TYR 10 HB3 -0.13 0.00 0.03 -0.04 2.98 2.84 2hpyB1 TYR 10 HD2 0.05 -0.02 -0.13 -0.04 7.15 7.01 2hpyB1 TYR 10 HE2 0.19 0.01 -0.17 -0.04 6.85 6.83 2hpyB1 VAL 11 H 0.09 0.47 0.18 -0.55 8.24 8.43 2hpyB1 VAL 11 HA -0.02 0.17 0.59 -0.75 4.13 4.11 2hpyB1 VAL 11 HB 0.06 -0.00 0.16 -0.04 2.12 2.30 2hpyB1 VAL 11 HG13 0.11 0.00 -0.11 -0.04 0.97 0.93 2hpyB1 VAL 11 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 2hpyB1 PRO 12 HA -0.26 0.09 0.46 -0.51 4.44 4.23 2hpyB1 PRO 12 HB2 -0.19 0.04 0.09 -0.04 2.28 2.18 2hpyB1 PRO 12 HB3 -0.13 0.01 0.02 -0.04 2.02 1.87 2hpyB1 PRO 12 HG2 0.04 -0.01 0.05 -0.04 2.03 2.07 2hpyB1 PRO 12 HG3 0.06 -0.06 0.05 -0.04 2.03 2.04 2hpyB1 PRO 12 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 2hpyB1 PRO 12 HD3 0.01 0.24 0.24 -0.04 3.65 4.09 2hpyB1 PHE 13 H -0.03 0.68 -0.36 -0.55 8.34 8.07 2hpyB1 PHE 13 HA -0.04 0.10 0.71 -0.75 4.62 4.65 2hpyB1 PHE 13 HB2 0.03 -0.02 -0.33 -0.04 3.15 2.78 2hpyB1 PHE 13 HB3 0.09 -0.07 -0.14 -0.04 3.06 2.90 2hpyB1 PHE 13 HD2 0.04 -0.00 -0.06 -0.04 7.28 7.22 2hpyB1 PHE 13 HE2 0.04 -0.07 0.03 -0.04 7.38 7.34 2hpyB1 PHE 13 HZ 0.08 -0.04 0.04 -0.04 7.32 7.36 2hpyB1 SER 14 H -0.63 0.09 0.17 -0.55 8.46 7.55 2hpyB1 SER 14 HA -0.10 0.24 0.38 -0.75 4.49 4.26 2hpyB1 SER 14 HB2 -0.18 0.21 0.17 -0.04 3.95 4.11 2hpyB1 SER 14 HB3 -0.31 -0.10 0.16 -0.04 3.93 3.64 2hpyB1 ASN 15 H -0.03 0.34 0.07 -0.55 8.53 8.36 2hpyB1 ASN 15 HA 0.02 0.07 0.75 -0.75 4.76 4.85 2hpyB1 ASN 15 HB2 0.02 0.09 0.03 -0.04 2.88 2.97 2hpyB1 ASN 15 HB3 0.00 0.08 0.11 -0.04 2.79 2.94 2hpyB1 ASN 15 HD21 -0.02 0.13 -0.00 -0.04 7.03 7.10 2hpyB1 ASN 15 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2hpyB1 LYS 16 H -0.06 0.16 -0.44 -0.55 8.42 7.53 2hpyB1 LYS 16 HA -0.02 0.12 0.39 -0.75 4.32 4.05 2hpyB1 LYS 16 HB2 -0.05 0.07 0.08 -0.04 1.87 1.93 2hpyB1 LYS 16 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 2hpyB1 LYS 16 HG2 -0.02 0.01 -0.19 -0.04 1.46 1.21 2hpyB1 LYS 16 HG3 -0.02 0.02 0.06 -0.04 1.46 1.48 2hpyB1 LYS 16 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 2hpyB1 LYS 16 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2hpyB1 LYS 16 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2hpyB1 LYS 16 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2hpyB1 THR 17 H -0.01 0.09 -0.25 -0.55 8.28 7.56 2hpyB1 THR 17 HA -0.01 0.17 0.55 -0.75 4.39 4.35 2hpyB1 THR 17 HB 0.01 0.04 0.11 -0.04 4.32 4.45 2hpyB1 THR 17 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 2hpyB1 GLY 18 H -0.02 0.44 -0.68 -0.55 8.43 7.63 2hpyB1 GLY 18 HA2 -0.03 0.07 0.31 -0.51 4.01 3.84 2hpyB1 GLY 18 HA3 -0.03 0.06 0.31 -0.51 4.01 3.84 2hpyB1 VAL 19 H -0.06 -0.04 -0.39 -0.55 8.24 7.20 2hpyB1 VAL 19 HA -0.19 0.22 0.64 -0.75 4.13 4.04 2hpyB1 VAL 19 HB -0.06 0.06 -0.09 -0.04 2.12 1.99 2hpyB1 VAL 19 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.61 2hpyB1 VAL 19 HG23 -0.18 -0.01 0.04 -0.04 0.95 0.77 2hpyB1 VAL 20 H -0.17 -0.04 -0.20 -0.55 8.24 7.28 2hpyB1 VAL 20 HA -0.91 0.09 0.44 -0.75 4.13 3.00 2hpyB1 VAL 20 HB -0.02 -0.05 -0.03 -0.04 2.12 1.97 2hpyB1 VAL 20 HG13 0.07 -0.00 -0.23 -0.04 0.97 0.76 2hpyB1 VAL 20 HG23 0.23 0.03 -0.29 -0.04 0.95 0.88 2hpyB1 ARG 21 H -0.01 0.25 0.13 -0.55 8.46 8.28 2hpyB1 ARG 21 HA -0.10 0.08 0.65 -0.75 4.34 4.22 2hpyB1 ARG 21 HB2 -0.06 0.09 -0.08 -0.04 1.90 1.80 2hpyB1 ARG 21 HB3 -0.12 -0.03 -0.05 -0.04 1.80 1.56 2hpyB1 ARG 21 HG2 -0.10 0.06 -0.07 -0.04 1.67 1.51 2hpyB1 ARG 21 HG3 -0.20 0.06 -0.77 -0.04 1.67 0.72 2hpyB1 ARG 21 HD2 -0.10 0.01 -0.10 -0.04 3.22 2.99 2hpyB1 ARG 21 HD3 -0.10 0.01 -0.10 -0.04 3.22 2.98 2hpyB1 SER 22 H -0.16 0.13 0.07 -0.55 8.46 7.96 2hpyB1 SER 22 HA -1.16 0.08 0.34 -0.75 4.49 2.99 2hpyB1 SER 22 HB2 -0.08 0.07 0.11 -0.04 3.95 4.01 2hpyB1 SER 22 HB3 -0.08 0.03 0.09 -0.04 3.93 3.93 2hpyB1 PRO 23 HA -0.12 0.28 0.53 -0.51 4.44 4.62 2hpyB1 PRO 23 HB2 -0.16 0.07 0.19 -0.04 2.28 2.34 2hpyB1 PRO 23 HB3 -0.20 0.06 0.14 -0.04 2.02 1.97 2hpyB1 PRO 23 HG2 -1.05 0.05 -0.08 -0.04 2.03 0.91 2hpyB1 PRO 23 HG3 -0.39 0.01 0.02 -0.04 2.03 1.62 2hpyB1 PRO 23 HD2 -1.28 -0.01 0.14 -0.04 3.68 2.49 2hpyB1 PRO 23 HD3 -0.91 0.15 0.13 -0.04 3.65 2.98 2hpyB1 PHE 24 H -0.09 -0.12 -0.87 -0.55 8.34 6.71 2hpyB1 PHE 24 HA 0.26 0.34 0.82 -0.75 4.62 5.29 2hpyB1 PHE 24 HB2 0.06 -0.06 -0.04 -0.04 3.15 3.07 2hpyB1 PHE 24 HB3 0.12 0.00 0.11 -0.04 3.06 3.25 2hpyB1 PHE 24 HD2 0.17 0.01 -0.08 -0.04 7.28 7.34 2hpyB1 PHE 24 HE2 -0.16 0.09 -0.18 -0.04 7.38 7.09 2hpyB1 PHE 24 HZ -0.12 0.10 -0.05 -0.04 7.32 7.21 2hpyB1 GLU 25 H -0.01 0.43 -0.10 -0.55 8.60 8.38 2hpyB1 GLU 25 HA 0.08 0.24 0.94 -0.75 4.29 4.79 2hpyB1 GLU 25 HB2 -0.04 -0.06 -0.00 -0.04 2.09 1.94 2hpyB1 GLU 25 HB3 -0.04 0.00 0.07 -0.04 1.99 1.98 2hpyB1 GLU 25 HG2 0.08 0.05 -0.02 -0.04 2.34 2.41 2hpyB1 GLU 25 HG3 0.15 -0.06 -0.59 -0.04 2.34 1.80 2hpyB1 ALA 26 H -0.43 0.34 0.08 -0.55 8.40 7.85 2hpyB1 ALA 26 HA -0.94 0.10 0.44 -0.75 4.34 3.18 2hpyB1 ALA 26 HB3 -0.24 0.01 -0.09 -0.04 1.41 1.05 2hpyB1 PRO 27 HA -0.36 0.29 0.26 -0.51 4.44 4.12 2hpyB1 PRO 27 HB2 -0.34 -0.09 0.09 -0.04 2.28 1.90 2hpyB1 PRO 27 HB3 -1.16 0.05 0.17 -0.04 2.02 1.03 2hpyB1 PRO 27 HG2 -0.03 0.00 0.10 -0.04 2.03 2.05 2hpyB1 PRO 27 HG3 -0.01 0.23 0.04 -0.04 2.03 2.25 2hpyB1 PRO 27 HD2 -0.25 0.07 0.18 -0.04 3.68 3.65 2hpyB1 PRO 27 HD3 -0.54 0.14 0.09 -0.04 3.65 3.30 2hpyB1 GLN 28 H -0.75 0.58 0.33 -0.55 8.47 8.08 2hpyB1 GLN 28 HA -0.70 0.17 0.80 -0.75 4.36 3.88 2hpyB1 GLN 28 HB2 -0.29 0.05 0.18 -0.04 2.15 2.05 2hpyB1 GLN 28 HB3 -0.49 -0.11 0.19 -0.04 2.02 1.57 2hpyB1 GLN 28 HG2 -0.20 0.20 0.18 -0.04 2.40 2.54 2hpyB1 GLN 28 HG3 -0.11 -0.01 0.05 -0.04 2.39 2.27 2hpyB1 GLN 28 HE21 -0.13 0.30 -0.36 -0.04 6.97 6.74 2hpyB1 GLN 28 HE22 -0.16 0.49 -0.04 -0.04 7.69 7.94 2hpyB1 TYR 29 H -0.73 0.20 -0.34 -0.55 8.29 6.86 2hpyB1 TYR 29 HA -0.49 0.10 0.38 -0.75 4.56 3.80 2hpyB1 TYR 29 HB2 -0.18 0.04 0.04 -0.04 3.06 2.91 2hpyB1 TYR 29 HB3 -0.19 -0.01 0.12 -0.04 2.98 2.86 2hpyB1 TYR 29 HD2 -0.48 0.02 0.01 -0.04 7.15 6.66 2hpyB1 TYR 29 HE2 -0.39 0.04 0.04 -0.04 6.85 6.49 2hpyB1 TYR 30 H -0.43 0.14 -0.48 -0.55 8.29 6.97 2hpyB1 TYR 30 HA -0.11 0.08 0.45 -0.75 4.56 4.23 2hpyB1 TYR 30 HB2 -0.20 -0.03 0.06 -0.04 3.06 2.84 2hpyB1 TYR 30 HB3 -0.13 0.01 0.03 -0.04 2.98 2.85 2hpyB1 TYR 30 HD2 -0.62 -0.02 -0.18 -0.04 7.15 6.29 2hpyB1 TYR 30 HE2 -0.30 0.06 -0.04 -0.04 6.85 6.54 2hpyB1 LEU 31 H -0.59 0.55 -0.35 -0.55 8.37 7.43 2hpyB1 LEU 31 HA -0.57 0.09 0.64 -0.75 4.35 3.75 2hpyB1 LEU 31 HB2 -0.22 0.23 0.13 -0.04 1.64 1.73 2hpyB1 LEU 31 HB3 -0.15 -0.14 -0.03 -0.04 1.64 1.28 2hpyB1 LEU 31 HG -0.91 -0.01 0.01 -0.04 1.64 0.70 2hpyB1 LEU 31 HD13 -0.12 -0.00 -0.01 -0.04 0.93 0.75 2hpyB1 LEU 31 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.43 2hpyB1 ALA 32 H -0.05 0.40 -0.02 -0.55 8.40 8.18 2hpyB1 ALA 32 HA -0.04 0.06 0.47 -0.75 4.34 4.08 2hpyB1 ALA 32 HB3 -0.08 -0.00 -0.05 -0.04 1.41 1.23 2hpyB1 GLU 33 H -0.18 0.07 0.16 -0.55 8.60 8.10 2hpyB1 GLU 33 HA -0.05 0.22 0.48 -0.75 4.29 4.18 2hpyB1 GLU 33 HB2 -0.95 -0.09 0.17 -0.04 2.09 1.17 2hpyB1 GLU 33 HB3 -0.15 -0.05 0.13 -0.04 1.99 1.87 2hpyB1 GLU 33 HG2 0.03 0.00 0.12 -0.04 2.34 2.46 2hpyB1 GLU 33 HG3 0.47 0.02 0.07 -0.04 2.34 2.87 2hpyB1 PRO 34 HA -0.14 0.14 0.54 -0.51 4.44 4.47 2hpyB1 PRO 34 HB2 -0.21 -0.00 0.07 -0.04 2.28 2.10 2hpyB1 PRO 34 HB3 -0.78 0.10 0.12 -0.04 2.02 1.42 2hpyB1 PRO 34 HG2 -0.29 0.06 0.12 -0.04 2.03 1.88 2hpyB1 PRO 34 HG3 -0.53 0.08 0.15 -0.04 2.03 1.69 2hpyB1 PRO 34 HD2 -0.04 0.06 0.27 -0.04 3.68 3.92 2hpyB1 PRO 34 HD3 -0.06 0.31 0.29 -0.04 3.65 4.15 2hpyB1 TRP 35 H 0.01 0.15 -0.17 -0.55 7.97 7.41 2hpyB1 TRP 35 HA -0.03 0.14 0.55 -0.75 4.62 4.53 2hpyB1 TRP 35 HB2 -0.03 0.05 0.07 -0.04 3.23 3.27 2hpyB1 TRP 35 HB3 -0.04 0.04 0.09 -0.04 3.23 3.28 2hpyB1 TRP 35 HD1 -0.02 0.03 0.04 -0.04 7.22 7.23 2hpyB1 TRP 35 HE1 -0.01 0.03 0.03 -0.04 10.20 10.21 2hpyB1 TRP 35 HE3 -0.03 -0.03 -0.33 -0.04 7.59 7.15 2hpyB1 TRP 35 HZ2 -0.02 0.02 0.00 -0.04 7.44 7.40 2hpyB1 TRP 35 HZ3 -0.05 0.02 -0.04 -0.04 7.13 7.01 2hpyB1 TRP 35 HH2 -0.04 0.03 -0.01 -0.04 7.19 7.12 2hpyB1 GLN 36 H -1.08 0.24 -0.41 -0.55 8.47 6.67 2hpyB1 GLN 36 HA -1.16 0.06 0.45 -0.75 4.36 2.96 2hpyB1 GLN 36 HB2 -0.66 0.38 0.11 -0.04 2.15 1.94 2hpyB1 GLN 36 HB3 -0.71 -0.02 0.01 -0.04 2.02 1.26 2hpyB1 GLN 36 HG2 -2.36 0.02 0.04 -0.04 2.40 0.05 2hpyB1 GLN 36 HG3 -1.92 -0.09 0.08 -0.04 2.39 0.42 2hpyB1 GLN 36 HE21 -0.14 0.02 0.04 -0.04 6.97 6.85 2hpyB1 GLN 36 HE22 -0.25 0.01 0.03 -0.04 7.69 7.44 2hpyB1 PHE 37 H 0.08 0.30 -0.34 -0.55 8.34 7.82 2hpyB1 PHE 37 HA -0.17 0.02 0.52 -0.75 4.62 4.23 2hpyB1 PHE 37 HB2 0.05 0.13 0.13 -0.04 3.15 3.42 2hpyB1 PHE 37 HB3 0.01 0.19 0.04 -0.04 3.06 3.27 2hpyB1 PHE 37 HD2 -0.09 0.08 -0.02 -0.04 7.28 7.21 2hpyB1 PHE 37 HE2 -0.16 0.07 -0.09 -0.04 7.38 7.16 2hpyB1 PHE 37 HZ -0.23 0.07 -0.02 -0.04 7.32 7.09 2hpyB1 SER 38 H 0.06 0.25 -0.27 -0.55 8.46 7.95 2hpyB1 SER 38 HA 0.04 0.10 0.42 -0.75 4.49 4.30 2hpyB1 SER 38 HB2 0.14 0.13 0.13 -0.04 3.95 4.31 2hpyB1 SER 38 HB3 0.05 -0.03 0.06 -0.04 3.93 3.97 2hpyB1 MET 39 H 0.02 0.31 -0.44 -0.55 8.47 7.82 2hpyB1 MET 39 HA 0.08 0.01 0.38 -0.75 4.52 4.24 2hpyB1 MET 39 HB2 -0.15 0.42 0.21 -0.04 2.15 2.59 2hpyB1 MET 39 HB3 -0.01 -0.06 -0.00 -0.04 2.03 1.92 2hpyB1 MET 39 HG2 0.38 0.37 0.15 -0.04 2.63 3.49 2hpyB1 MET 39 HG3 0.39 -0.07 0.04 -0.04 2.56 2.89 2hpyB1 MET 39 HE3 0.12 -0.01 -0.00 -0.04 2.10 2.16 2hpyB1 LEU 40 H -0.18 0.34 -0.15 -0.55 8.37 7.83 2hpyB1 LEU 40 HA -0.15 -0.01 0.35 -0.75 4.35 3.79 2hpyB1 LEU 40 HB2 -0.22 0.17 0.13 -0.04 1.64 1.67 2hpyB1 LEU 40 HB3 -0.32 -0.02 -0.04 -0.04 1.64 1.23 2hpyB1 LEU 40 HG -0.53 0.13 0.09 -0.04 1.64 1.29 2hpyB1 LEU 40 HD13 -0.82 -0.01 -0.01 -0.04 0.93 0.05 2hpyB1 LEU 40 HD23 -0.88 -0.02 -0.03 -0.04 0.89 -0.08 2hpyB1 ALA 41 H -0.00 0.50 -0.34 -0.55 8.40 8.01 2hpyB1 ALA 41 HA 0.06 -0.00 0.38 -0.75 4.34 4.02 2hpyB1 ALA 41 HB3 0.01 0.07 0.03 -0.04 1.41 1.48 2hpyB1 ALA 42 H 0.07 0.50 -0.19 -0.55 8.40 8.23 2hpyB1 ALA 42 HA 0.11 0.02 0.44 -0.75 4.34 4.15 2hpyB1 ALA 42 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 2hpyB1 TYR 43 H 0.20 0.55 0.02 -0.55 8.29 8.51 2hpyB1 TYR 43 HA 0.06 -0.02 0.36 -0.75 4.56 4.21 2hpyB1 TYR 43 HB2 0.01 -0.00 0.09 -0.04 3.06 3.12 2hpyB1 TYR 43 HB3 0.02 0.16 0.17 -0.04 2.98 3.29 2hpyB1 TYR 43 HD2 0.16 -0.01 -0.01 -0.04 7.15 7.24 2hpyB1 TYR 43 HE2 0.15 0.02 -0.03 -0.04 6.85 6.95 2hpyB1 MET 44 H 0.14 0.59 -0.18 -0.55 8.47 8.47 2hpyB1 MET 44 HA -0.38 -0.02 0.39 -0.75 4.52 3.75 2hpyB1 MET 44 HB2 0.07 0.17 0.08 -0.04 2.15 2.42 2hpyB1 MET 44 HB3 -0.06 -0.04 -0.03 -0.04 2.03 1.87 2hpyB1 MET 44 HG2 0.28 0.26 0.05 -0.04 2.63 3.18 2hpyB1 MET 44 HG3 0.15 -0.04 -0.15 -0.04 2.56 2.48 2hpyB1 MET 44 HE3 -0.58 0.01 0.01 -0.04 2.10 1.50 2hpyB1 PHE 45 H 0.19 0.45 -0.23 -0.55 8.34 8.20 2hpyB1 PHE 45 HA -0.00 -0.04 0.35 -0.75 4.62 4.18 2hpyB1 PHE 45 HB2 0.01 0.12 0.23 -0.04 3.15 3.47 2hpyB1 PHE 45 HB3 0.02 0.10 0.22 -0.04 3.06 3.36 2hpyB1 PHE 45 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 2hpyB1 PHE 45 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2hpyB1 PHE 45 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 2hpyB1 LEU 46 H 0.15 0.58 -0.08 -0.55 8.37 8.48 2hpyB1 LEU 46 HA 0.02 -0.01 0.38 -0.75 4.35 3.98 2hpyB1 LEU 46 HB2 0.03 0.20 0.15 -0.04 1.64 1.97 2hpyB1 LEU 46 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.57 2hpyB1 LEU 46 HG 0.18 0.17 0.00 -0.04 1.64 1.96 2hpyB1 LEU 46 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 2hpyB1 LEU 46 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 2hpyB1 LEU 47 H -0.18 0.57 -0.10 -0.55 8.37 8.12 2hpyB1 LEU 47 HA -0.08 -0.08 0.41 -0.75 4.35 3.85 2hpyB1 LEU 47 HB2 -0.28 0.17 0.28 -0.04 1.64 1.76 2hpyB1 LEU 47 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 2hpyB1 LEU 47 HG -0.63 0.06 -0.01 -0.04 1.64 1.02 2hpyB1 LEU 47 HD13 -0.60 -0.01 -0.08 -0.04 0.93 0.19 2hpyB1 LEU 47 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 2hpyB1 ILE 48 H -0.15 0.86 -0.05 -0.55 8.25 8.36 2hpyB1 ILE 48 HA -0.13 -0.06 0.34 -0.75 4.18 3.57 2hpyB1 ILE 48 HB -0.34 0.14 0.10 -0.04 1.89 1.75 2hpyB1 ILE 48 HG12 -0.04 -0.12 -0.09 -0.04 1.49 1.20 2hpyB1 ILE 48 HG13 -0.08 0.34 -0.03 -0.04 1.21 1.39 2hpyB1 ILE 48 HG23 -0.30 -0.03 -0.07 -0.04 0.93 0.48 2hpyB1 ILE 48 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.59 2hpyB1 MET 49 H -0.28 0.72 -0.03 -0.55 8.47 8.33 2hpyB1 MET 49 HA -0.05 0.05 0.62 -0.75 4.52 4.38 2hpyB1 MET 49 HB2 -0.21 0.03 0.10 -0.04 2.15 2.04 2hpyB1 MET 49 HB3 -0.07 -0.07 0.12 -0.04 2.03 1.97 2hpyB1 MET 49 HG2 -1.17 0.08 -0.02 -0.04 2.63 1.48 2hpyB1 MET 49 HG3 -0.33 -0.07 -0.01 -0.04 2.56 2.11 2hpyB1 MET 49 HE3 0.12 -0.02 0.01 -0.04 2.10 2.17 2hpyB1 LEU 50 H -0.05 0.44 -0.37 -0.55 8.37 7.84 2hpyB1 LEU 50 HA -0.01 0.12 0.87 -0.75 4.35 4.57 2hpyB1 LEU 50 HB2 -0.01 0.07 0.05 -0.04 1.64 1.71 2hpyB1 LEU 50 HB3 -0.01 -0.14 0.26 -0.04 1.64 1.71 2hpyB1 LEU 50 HG 0.01 -0.01 -0.01 -0.04 1.64 1.58 2hpyB1 LEU 50 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2hpyB1 LEU 50 HD23 0.01 -0.02 -0.24 -0.04 0.89 0.60 2hpyB1 GLY 51 H -0.01 0.38 0.26 -0.55 8.43 8.51 2hpyB1 GLY 51 HA2 0.00 -0.04 0.42 -0.51 4.01 3.89 2hpyB1 GLY 51 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 2hpyB1 PHE 52 H 0.11 0.16 -1.01 -0.55 8.34 7.04 2hpyB1 PHE 52 HA 0.02 0.03 0.64 -0.75 4.62 4.54 2hpyB1 PHE 52 HB2 -0.15 -0.04 0.11 -0.04 3.15 3.04 2hpyB1 PHE 52 HB3 -0.05 0.19 0.14 -0.04 3.06 3.31 2hpyB1 PHE 52 HD2 0.17 -0.00 0.03 -0.04 7.28 7.43 2hpyB1 PHE 52 HE2 0.10 -0.03 -0.02 -0.04 7.38 7.39 2hpyB1 PHE 52 HZ -0.14 -0.02 -0.02 -0.04 7.32 7.10 2hpyB1 PRO 53 HA -0.52 -0.01 0.42 -0.51 4.44 3.82 2hpyB1 PRO 53 HB2 -0.14 -0.01 0.04 -0.04 2.28 2.12 2hpyB1 PRO 53 HB3 -0.30 -0.01 0.16 -0.04 2.02 1.83 2hpyB1 PRO 53 HG2 -0.07 0.05 0.23 -0.04 2.03 2.21 2hpyB1 PRO 53 HG3 -0.10 0.14 0.24 -0.04 2.03 2.28 2hpyB1 PRO 53 HD2 0.02 -0.06 -0.27 -0.04 3.68 3.32 2hpyB1 PRO 53 HD3 -0.23 0.05 0.15 -0.04 3.65 3.57 2hpyB1 ILE 54 H -0.02 0.50 -0.33 -0.55 8.25 7.85 2hpyB1 ILE 54 HA 0.02 0.03 0.29 -0.75 4.18 3.76 2hpyB1 ILE 54 HB 0.01 0.01 -0.01 -0.04 1.89 1.86 2hpyB1 ILE 54 HG12 0.06 -0.02 -0.33 -0.04 1.49 1.16 2hpyB1 ILE 54 HG13 0.05 -0.01 -0.05 -0.04 1.21 1.16 2hpyB1 ILE 54 HG23 0.02 0.05 -0.04 -0.04 0.93 0.92 2hpyB1 ILE 54 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 2hpyB1 ASN 55 H 0.06 0.44 -0.07 -0.55 8.53 8.42 2hpyB1 ASN 55 HA 0.03 -0.05 0.54 -0.75 4.76 4.54 2hpyB1 ASN 55 HB2 0.08 0.28 0.29 -0.04 2.88 3.49 2hpyB1 ASN 55 HB3 0.02 0.02 0.10 -0.04 2.79 2.89 2hpyB1 ASN 55 HD21 -0.06 0.16 0.19 -0.04 7.03 7.27 2hpyB1 ASN 55 HD22 -0.02 0.39 0.27 -0.04 7.74 8.33 2hpyB1 PHE 56 H 0.21 0.72 -0.11 -0.55 8.34 8.60 2hpyB1 PHE 56 HA 0.10 -0.03 0.35 -0.75 4.62 4.29 2hpyB1 PHE 56 HB2 0.16 0.01 0.06 -0.04 3.15 3.33 2hpyB1 PHE 56 HB3 -0.13 0.09 0.09 -0.04 3.06 3.06 2hpyB1 PHE 56 HD2 0.07 0.04 -0.19 -0.04 7.28 7.16 2hpyB1 PHE 56 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 2hpyB1 PHE 56 HZ 0.14 -0.01 -0.01 -0.04 7.32 7.40 2hpyB1 LEU 57 H 0.16 0.74 -0.10 -0.55 8.37 8.62 2hpyB1 LEU 57 HA 0.14 -0.05 0.33 -0.75 4.35 4.01 2hpyB1 LEU 57 HB2 0.04 0.22 0.19 -0.04 1.64 2.05 2hpyB1 LEU 57 HB3 0.07 0.22 0.24 -0.04 1.64 2.12 2hpyB1 LEU 57 HG 0.01 -0.05 -0.02 -0.04 1.64 1.53 2hpyB1 LEU 57 HD13 0.04 -0.02 -0.27 -0.04 0.93 0.64 2hpyB1 LEU 57 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 2hpyB1 THR 58 H 0.09 0.53 -0.12 -0.55 8.28 8.23 2hpyB1 THR 58 HA 0.33 -0.08 0.30 -0.75 4.39 4.19 2hpyB1 THR 58 HB 0.04 0.21 0.24 -0.04 4.32 4.77 2hpyB1 THR 58 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.08 2hpyB1 LEU 59 H -0.06 0.48 0.01 -0.55 8.37 8.25 2hpyB1 LEU 59 HA -0.05 -0.07 0.41 -0.75 4.35 3.89 2hpyB1 LEU 59 HB2 -0.16 -0.01 0.13 -0.04 1.64 1.56 2hpyB1 LEU 59 HB3 -0.45 0.23 0.25 -0.04 1.64 1.63 2hpyB1 LEU 59 HG -0.17 0.01 -0.31 -0.04 1.64 1.12 2hpyB1 LEU 59 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2hpyB1 LEU 59 HD23 -0.32 -0.01 -0.00 -0.04 0.89 0.52 2hpyB1 TYR 60 H -0.27 0.47 -0.01 -0.55 8.29 7.94 2hpyB1 TYR 60 HA -0.08 -0.10 0.32 -0.75 4.56 3.95 2hpyB1 TYR 60 HB2 -0.14 -0.07 0.09 -0.04 3.06 2.90 2hpyB1 TYR 60 HB3 -0.01 0.27 0.09 -0.04 2.98 3.29 2hpyB1 TYR 60 HD2 0.14 0.03 -0.19 -0.04 7.15 7.08 2hpyB1 TYR 60 HE2 0.08 -0.01 0.01 -0.04 6.85 6.89 2hpyB1 VAL 61 H 0.12 0.59 -0.45 -0.55 8.24 7.95 2hpyB1 VAL 61 HA 0.05 -0.00 0.66 -0.75 4.13 4.08 2hpyB1 VAL 61 HB 0.14 0.14 0.21 -0.04 2.12 2.56 2hpyB1 VAL 61 HG13 -0.38 -0.02 -0.21 -0.04 0.97 0.32 2hpyB1 VAL 61 HG23 -0.06 0.00 -0.03 -0.04 0.95 0.82 2hpyB1 THR 62 H 0.13 0.43 0.19 -0.55 8.28 8.48 2hpyB1 THR 62 HA 0.09 -0.08 0.32 -0.75 4.39 3.97 2hpyB1 THR 62 HB 0.01 0.01 0.06 -0.04 4.32 4.36 2hpyB1 THR 62 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 2hpyB1 VAL 63 H -0.02 0.58 -0.30 -0.55 8.24 7.94 2hpyB1 VAL 63 HA -0.03 -0.04 0.29 -0.75 4.13 3.60 2hpyB1 VAL 63 HB -0.16 0.03 0.01 -0.04 2.12 1.95 2hpyB1 VAL 63 HG13 -0.07 -0.03 -0.13 -0.04 0.97 0.70 2hpyB1 VAL 63 HG23 -0.05 0.10 -0.12 -0.04 0.95 0.84 2hpyB1 GLN 64 H -0.15 0.34 -0.11 -0.55 8.47 8.01 2hpyB1 GLN 64 HA -0.09 -0.10 0.36 -0.75 4.36 3.78 2hpyB1 GLN 64 HB2 -0.29 0.06 0.25 -0.04 2.15 2.13 2hpyB1 GLN 64 HB3 0.15 0.14 0.34 -0.04 2.02 2.62 2hpyB1 GLN 64 HG2 -0.05 -0.19 -0.19 -0.04 2.40 1.93 2hpyB1 GLN 64 HG3 -0.07 -0.08 0.08 -0.04 2.39 2.28 2hpyB1 GLN 64 HE21 0.28 0.06 0.08 -0.04 6.97 7.35 2hpyB1 GLN 64 HE22 -0.08 0.05 0.09 -0.04 7.69 7.71 2hpyB1 HIS 65 H 0.33 0.56 -0.05 -0.55 8.41 8.71 2hpyB1 HIS 65 HA -0.03 -0.32 0.05 -0.75 4.63 3.58 2hpyB1 HIS 65 HB2 0.00 0.08 -0.03 -0.04 3.26 3.28 2hpyB1 HIS 65 HB3 -0.01 -0.11 -0.11 -0.04 3.20 2.93 2hpyB1 HIS 65 HD2 -0.04 0.07 0.12 -0.04 6.97 7.08 2hpyB1 HIS 65 HE1 -0.05 0.02 0.13 -0.04 7.75 7.81 2hpyB1 LYS 66 H -0.04 0.38 0.11 -0.55 8.42 8.31 2hpyB1 LYS 66 HA 0.00 0.21 0.40 -0.75 4.32 4.17 2hpyB1 LYS 66 HB2 -0.03 0.14 0.20 -0.04 1.87 2.14 2hpyB1 LYS 66 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 2hpyB1 LYS 66 HG2 0.00 -0.07 -0.09 -0.04 1.46 1.27 2hpyB1 LYS 66 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 2hpyB1 LYS 66 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 2hpyB1 LYS 66 HD3 -0.01 0.11 0.00 -0.04 1.68 1.74 2hpyB1 LYS 66 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 2hpyB1 LYS 66 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2hpyB1 LYS 67 H 0.03 0.05 -0.21 -0.55 8.42 7.73 2hpyB1 LYS 67 HA 0.01 0.14 0.48 -0.75 4.32 4.20 2hpyB1 LYS 67 HB2 0.02 -0.07 -0.04 -0.04 1.87 1.74 2hpyB1 LYS 67 HB3 0.02 -0.02 -0.12 -0.04 1.79 1.63 2hpyB1 LYS 67 HG2 0.06 0.16 -0.22 -0.04 1.46 1.41 2hpyB1 LYS 67 HG3 0.04 -0.04 -0.62 -0.04 1.46 0.81 2hpyB1 LYS 67 HD2 0.02 -0.12 -0.22 -0.04 1.69 1.33 2hpyB1 LYS 67 HD3 0.03 -0.27 -0.55 -0.04 1.68 0.85 2hpyB1 LYS 67 HE2 0.06 0.32 -0.08 -0.04 2.99 3.24 2hpyB1 LYS 67 HE3 0.04 -0.15 -0.21 -0.04 2.99 2.63 2hpyB1 LEU 68 H 0.06 0.18 -0.43 -0.55 8.37 7.63 2hpyB1 LEU 68 HA 0.03 -0.12 0.38 -0.75 4.35 3.89 2hpyB1 LEU 68 HB2 0.06 0.35 0.13 -0.04 1.64 2.14 2hpyB1 LEU 68 HB3 0.09 -0.08 0.05 -0.04 1.64 1.65 2hpyB1 LEU 68 HG 0.12 -0.05 -0.10 -0.04 1.64 1.56 2hpyB1 LEU 68 HD13 0.10 0.04 -0.10 -0.04 0.93 0.92 2hpyB1 LEU 68 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.80 2hpyB1 ARG 69 H -0.03 0.33 0.25 -0.55 8.46 8.46 2hpyB1 ARG 69 HA -0.46 0.18 0.60 -0.75 4.34 3.91 2hpyB1 ARG 69 HB2 -0.00 -0.01 -0.04 -0.04 1.90 1.81 2hpyB1 ARG 69 HB3 -0.02 -0.13 0.15 -0.04 1.80 1.76 2hpyB1 ARG 69 HG2 -0.07 0.02 -1.12 -0.04 1.67 0.46 2hpyB1 ARG 69 HG3 -0.01 0.08 -0.13 -0.04 1.67 1.57 2hpyB1 ARG 69 HD2 -0.02 -0.18 -0.01 -0.04 3.22 2.97 2hpyB1 ARG 69 HD3 -0.31 0.05 0.03 -0.04 3.22 2.95 2hpyB1 THR 70 H -0.04 0.03 0.06 -0.55 8.28 7.78 2hpyB1 THR 70 HA 0.07 0.23 0.61 -0.75 4.39 4.54 2hpyB1 THR 70 HB 0.02 0.10 0.14 -0.04 4.32 4.54 2hpyB1 THR 70 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 2hpyB1 PRO 71 HA 0.13 0.10 0.39 -0.51 4.44 4.55 2hpyB1 PRO 71 HB2 -0.15 -0.05 0.16 -0.04 2.28 2.19 2hpyB1 PRO 71 HB3 -0.28 0.09 0.10 -0.04 2.02 1.88 2hpyB1 PRO 71 HG2 -0.17 0.07 0.13 -0.04 2.03 2.02 2hpyB1 PRO 71 HG3 -0.03 0.20 0.13 -0.04 2.03 2.29 2hpyB1 PRO 71 HD2 -0.02 0.04 0.20 -0.04 3.68 3.87 2hpyB1 PRO 71 HD3 0.04 0.20 0.25 -0.04 3.65 4.09 2hpyB1 LEU 72 H -0.04 0.19 -0.03 -0.55 8.37 7.94 2hpyB1 LEU 72 HA -0.08 0.08 0.33 -0.75 4.35 3.92 2hpyB1 LEU 72 HB2 -0.03 0.05 0.12 -0.04 1.64 1.73 2hpyB1 LEU 72 HB3 0.01 -0.06 0.03 -0.04 1.64 1.57 2hpyB1 LEU 72 HG -0.13 0.00 -0.18 -0.04 1.64 1.29 2hpyB1 LEU 72 HD13 -0.07 0.02 0.04 -0.04 0.93 0.87 2hpyB1 LEU 72 HD23 0.10 0.01 0.01 -0.04 0.89 0.97 2hpyB1 ASN 73 H -0.01 -0.03 -0.62 -0.55 8.53 7.33 2hpyB1 ASN 73 HA -0.04 0.04 0.30 -0.75 4.76 4.30 2hpyB1 ASN 73 HB2 -0.09 0.07 -0.02 -0.04 2.88 2.80 2hpyB1 ASN 73 HB3 -0.09 0.22 -0.26 -0.04 2.79 2.61 2hpyB1 ASN 73 HD21 0.10 0.03 -0.04 -0.04 7.03 7.09 2hpyB1 ASN 73 HD22 0.05 -0.16 -0.07 -0.04 7.74 7.51 2hpyB1 TYR 74 H 0.08 0.58 -0.13 -0.55 8.29 8.28 2hpyB1 TYR 74 HA 0.01 0.08 0.45 -0.75 4.56 4.35 2hpyB1 TYR 74 HB2 0.01 0.08 0.15 -0.04 3.06 3.26 2hpyB1 TYR 74 HB3 0.04 -0.07 -0.09 -0.04 2.98 2.81 2hpyB1 TYR 74 HD2 0.04 -0.03 -0.17 -0.04 7.15 6.95 2hpyB1 TYR 74 HE2 0.05 0.03 0.00 -0.04 6.85 6.89 2hpyB1 ILE 75 H 0.03 0.54 -0.07 -0.55 8.25 8.20 2hpyB1 ILE 75 HA 0.03 0.01 0.43 -0.75 4.18 3.90 2hpyB1 ILE 75 HB -0.09 0.09 0.14 -0.04 1.89 1.99 2hpyB1 ILE 75 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 2hpyB1 ILE 75 HG13 -0.04 -0.01 -0.10 -0.04 1.21 1.01 2hpyB1 ILE 75 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.62 2hpyB1 ILE 75 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.84 2hpyB1 LEU 76 H -0.23 0.63 -0.05 -0.55 8.37 8.17 2hpyB1 LEU 76 HA -0.23 -0.02 0.29 -0.75 4.35 3.64 2hpyB1 LEU 76 HB2 -0.91 0.12 0.05 -0.04 1.64 0.86 2hpyB1 LEU 76 HB3 -0.86 -0.01 -0.02 -0.04 1.64 0.70 2hpyB1 LEU 76 HG -0.37 -0.05 -0.05 -0.04 1.64 1.13 2hpyB1 LEU 76 HD13 -0.97 -0.00 -0.04 -0.04 0.93 -0.12 2hpyB1 LEU 76 HD23 -0.28 -0.01 -0.08 -0.04 0.89 0.48 2hpyB1 LEU 77 H -0.07 0.28 -0.62 -0.55 8.37 7.42 2hpyB1 LEU 77 HA -0.04 0.05 0.47 -0.75 4.35 4.08 2hpyB1 LEU 77 HB2 -0.02 0.09 0.08 -0.04 1.64 1.75 2hpyB1 LEU 77 HB3 0.06 0.08 0.13 -0.04 1.64 1.88 2hpyB1 LEU 77 HG 0.06 -0.04 -0.28 -0.04 1.64 1.33 2hpyB1 LEU 77 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2hpyB1 LEU 77 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 2hpyB1 ASN 78 H 0.05 0.41 -0.08 -0.55 8.53 8.37 2hpyB1 ASN 78 HA 0.16 0.01 0.32 -0.75 4.76 4.50 2hpyB1 ASN 78 HB2 0.08 0.16 0.27 -0.04 2.88 3.35 2hpyB1 ASN 78 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 2hpyB1 ASN 78 HD21 -0.14 0.03 -0.01 -0.04 7.03 6.87 2hpyB1 ASN 78 HD22 -0.11 -0.01 -0.06 -0.04 7.74 7.52 2hpyB1 LEU 79 H -0.05 0.52 -0.03 -0.55 8.37 8.27 2hpyB1 LEU 79 HA -0.08 -0.02 0.27 -0.75 4.35 3.77 2hpyB1 LEU 79 HB2 -0.12 0.04 0.04 -0.04 1.64 1.57 2hpyB1 LEU 79 HB3 -0.10 0.00 -0.07 -0.04 1.64 1.43 2hpyB1 LEU 79 HG -0.09 -0.01 -0.06 -0.04 1.64 1.44 2hpyB1 LEU 79 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 2hpyB1 LEU 79 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.66 2hpyB1 ALA 80 H -0.06 0.46 -0.37 -0.55 8.40 7.88 2hpyB1 ALA 80 HA -0.04 -0.06 0.44 -0.75 4.34 3.92 2hpyB1 ALA 80 HB3 -0.03 0.07 0.20 -0.04 1.41 1.60 2hpyB1 VAL 81 H 0.02 0.75 0.04 -0.55 8.24 8.51 2hpyB1 VAL 81 HA -0.04 -0.01 0.50 -0.75 4.13 3.83 2hpyB1 VAL 81 HB 0.25 0.00 0.05 -0.04 2.12 2.38 2hpyB1 VAL 81 HG13 0.13 -0.03 0.01 -0.04 0.97 1.04 2hpyB1 VAL 81 HG23 0.06 0.14 -0.05 -0.04 0.95 1.06 2hpyB1 ALA 82 H 0.02 0.57 -0.12 -0.55 8.40 8.32 2hpyB1 ALA 82 HA 0.25 0.05 0.56 -0.75 4.34 4.44 2hpyB1 ALA 82 HB3 -0.15 0.01 0.04 -0.04 1.41 1.26 2hpyB1 ASP 83 H -0.05 0.76 0.07 -0.55 8.40 8.63 2hpyB1 ASP 83 HA -0.15 -0.06 0.45 -0.75 4.63 4.12 2hpyB1 ASP 83 HB2 -0.08 0.14 0.18 -0.04 2.71 2.91 2hpyB1 ASP 83 HB3 -0.14 0.03 0.14 -0.04 2.70 2.68 2hpyB1 LEU 84 H -0.07 0.48 -0.25 -0.55 8.37 7.98 2hpyB1 LEU 84 HA -0.03 0.01 0.42 -0.75 4.35 4.00 2hpyB1 LEU 84 HB2 -0.19 0.12 0.13 -0.04 1.64 1.65 2hpyB1 LEU 84 HB3 -0.09 -0.07 0.05 -0.04 1.64 1.48 2hpyB1 LEU 84 HG 0.01 0.24 0.05 -0.04 1.64 1.91 2hpyB1 LEU 84 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 2hpyB1 LEU 84 HD23 0.30 -0.03 0.05 -0.04 0.89 1.17 2hpyB1 PHE 85 H -0.02 0.37 -0.70 -0.55 8.34 7.43 2hpyB1 PHE 85 HA -0.10 0.06 0.63 -0.75 4.62 4.46 2hpyB1 PHE 85 HB2 0.08 0.29 0.24 -0.04 3.15 3.71 2hpyB1 PHE 85 HB3 0.02 -0.09 -0.03 -0.04 3.06 2.92 2hpyB1 PHE 85 HD2 0.16 -0.02 0.06 -0.04 7.28 7.44 2hpyB1 PHE 85 HE2 0.19 -0.03 -0.02 -0.04 7.38 7.48 2hpyB1 PHE 85 HZ 0.10 -0.03 -0.02 -0.04 7.32 7.33 2hpyB1 MET 86 H -0.06 0.47 0.08 -0.55 8.47 8.42 2hpyB1 MET 86 HA -0.11 -0.03 0.30 -0.75 4.52 3.93 2hpyB1 MET 86 HB2 -0.54 0.12 0.20 -0.04 2.15 1.89 2hpyB1 MET 86 HB3 -0.93 -0.05 -0.01 -0.04 2.03 1.00 2hpyB1 MET 86 HG2 -0.03 -0.00 -0.13 -0.04 2.63 2.43 2hpyB1 MET 86 HG3 -0.06 0.06 0.00 -0.04 2.56 2.52 2hpyB1 MET 86 HE3 0.19 -0.00 -0.04 -0.04 2.10 2.21 2hpyB1 VAL 87 H -0.50 0.60 -0.18 -0.55 8.24 7.62 2hpyB1 VAL 87 HA -0.48 -0.07 0.34 -0.75 4.13 3.16 2hpyB1 VAL 87 HB -0.46 0.08 0.13 -0.04 2.12 1.82 2hpyB1 VAL 87 HG13 -0.81 0.00 -0.13 -0.04 0.97 -0.00 2hpyB1 VAL 87 HG23 -0.36 0.04 -0.03 -0.04 0.95 0.55 2hpyB1 PHE 88 H -0.28 0.45 0.03 -0.55 8.34 7.98 2hpyB1 PHE 88 HA -0.11 -0.02 0.43 -0.75 4.62 4.17 2hpyB1 PHE 88 HB2 -0.15 0.18 0.17 -0.04 3.15 3.30 2hpyB1 PHE 88 HB3 -0.12 -0.03 0.06 -0.04 3.06 2.93 2hpyB1 PHE 88 HD2 -0.19 0.08 0.09 -0.04 7.28 7.21 2hpyB1 PHE 88 HE2 -0.59 -0.01 0.01 -0.04 7.38 6.76 2hpyB1 PHE 88 HZ -1.74 0.01 0.00 -0.04 7.32 5.55 2hpyB1 GLY 89 H -0.17 0.68 -0.22 -0.55 8.43 8.18 2hpyB1 GLY 89 HA2 -0.46 -0.03 0.47 -0.51 4.01 3.49 2hpyB1 GLY 89 HA3 -1.16 0.03 0.30 -0.51 4.01 2.67 2hpyB1 GLY 90 H -0.12 0.92 0.16 -0.55 8.43 8.83 2hpyB1 GLY 90 HA2 0.17 0.12 1.00 -0.51 4.01 4.78 2hpyB1 GLY 90 HA3 0.22 -0.01 0.22 -0.51 4.01 3.93 2hpyB1 PHE 91 H 0.16 0.78 0.34 -0.55 8.34 9.06 2hpyB1 PHE 91 HA -0.06 -0.03 0.40 -0.75 4.62 4.18 2hpyB1 PHE 91 HB2 -0.18 0.06 0.24 -0.04 3.15 3.23 2hpyB1 PHE 91 HB3 -0.14 -0.02 -0.04 -0.04 3.06 2.82 2hpyB1 PHE 91 HD2 -0.12 -0.03 -0.07 -0.04 7.28 7.01 2hpyB1 PHE 91 HE2 -0.11 0.04 0.00 -0.04 7.38 7.27 2hpyB1 PHE 91 HZ -0.11 0.03 0.08 -0.04 7.32 7.29 2hpyB1 THR 92 H 0.04 0.71 -0.11 -0.55 8.28 8.36 2hpyB1 THR 92 HA 0.05 0.00 0.34 -0.75 4.39 4.02 2hpyB1 THR 92 HB 0.09 -0.05 -0.01 -0.04 4.32 4.31 2hpyB1 THR 92 HG23 -0.07 0.04 -0.03 -0.04 1.22 1.11 2hpyB1 THR 93 H 0.13 0.27 -0.26 -0.55 8.28 7.87 2hpyB1 THR 93 HA 0.20 -0.02 0.38 -0.75 4.39 4.20 2hpyB1 THR 93 HB 0.20 0.16 0.19 -0.04 4.32 4.83 2hpyB1 THR 93 HG23 0.25 -0.02 -0.14 -0.04 1.22 1.27 2hpyB1 THR 94 H 0.11 0.57 -0.05 -0.55 8.28 8.36 2hpyB1 THR 94 HA -0.02 0.07 0.40 -0.75 4.39 4.09 2hpyB1 THR 94 HB -0.02 -0.08 -0.02 -0.04 4.32 4.16 2hpyB1 THR 94 HG23 0.01 0.06 0.01 -0.04 1.22 1.27 2hpyB1 LEU 95 H 0.08 0.52 -0.35 -0.55 8.37 8.08 2hpyB1 LEU 95 HA 0.07 -0.02 0.40 -0.75 4.35 4.05 2hpyB1 LEU 95 HB2 0.08 -0.02 0.07 -0.04 1.64 1.73 2hpyB1 LEU 95 HB3 0.12 0.40 0.23 -0.04 1.64 2.36 2hpyB1 LEU 95 HG 0.11 -0.03 -0.17 -0.04 1.64 1.50 2hpyB1 LEU 95 HD13 0.14 -0.07 0.08 -0.04 0.93 1.04 2hpyB1 LEU 95 HD23 0.19 -0.01 -0.03 -0.04 0.89 0.99 2hpyB1 TYR 96 H 0.21 0.45 0.00 -0.55 8.29 8.40 2hpyB1 TYR 96 HA -0.01 0.01 0.40 -0.75 4.56 4.20 2hpyB1 TYR 96 HB2 0.07 0.04 0.19 -0.04 3.06 3.32 2hpyB1 TYR 96 HB3 -0.01 0.09 0.32 -0.04 2.98 3.34 2hpyB1 TYR 96 HD2 -0.11 -0.03 0.00 -0.04 7.15 6.97 2hpyB1 TYR 96 HE2 -0.43 -0.04 -0.01 -0.04 6.85 6.33 2hpyB1 THR 97 H 0.08 0.69 0.06 -0.55 8.28 8.56 2hpyB1 THR 97 HA -0.21 0.04 0.36 -0.75 4.39 3.83 2hpyB1 THR 97 HB -0.22 0.18 0.13 -0.04 4.32 4.37 2hpyB1 THR 97 HG23 -0.44 -0.01 -0.36 -0.04 1.22 0.37 2hpyB1 SER 98 H -0.03 0.64 -0.25 -0.55 8.46 8.28 2hpyB1 SER 98 HA 0.11 -0.08 0.39 -0.75 4.49 4.15 2hpyB1 SER 98 HB2 0.03 0.15 0.18 -0.04 3.95 4.26 2hpyB1 SER 98 HB3 0.04 -0.04 -0.00 -0.04 3.93 3.89 2hpyB1 LEU 99 H -0.15 0.84 -0.03 -0.55 8.37 8.49 2hpyB1 LEU 99 HA -0.13 -0.05 0.41 -0.75 4.35 3.82 2hpyB1 LEU 99 HB2 -0.52 0.14 0.17 -0.04 1.64 1.40 2hpyB1 LEU 99 HB3 -0.40 -0.11 0.10 -0.04 1.64 1.19 2hpyB1 LEU 99 HG -0.07 0.10 0.09 -0.04 1.64 1.72 2hpyB1 LEU 99 HD13 -0.05 -0.04 -0.09 -0.04 0.93 0.71 2hpyB1 LEU 99 HD23 -0.09 -0.03 0.02 -0.04 0.89 0.75 2hpyB1 HIS 100 H -0.23 0.36 -0.52 -0.55 8.41 7.48 2hpyB1 HIS 100 HA -0.10 0.11 0.91 -0.75 4.63 4.79 2hpyB1 HIS 100 HB2 -0.45 0.08 0.15 -0.04 3.26 3.00 2hpyB1 HIS 100 HB3 -0.32 -0.07 0.00 -0.04 3.20 2.77 2hpyB1 HIS 100 HD2 -1.35 -0.09 -0.34 -0.04 6.97 5.14 2hpyB1 HIS 100 HE1 -0.25 -0.04 -0.04 -0.04 7.75 7.38 2hpyB1 GLY 101 H -0.07 0.89 0.31 -0.55 8.43 9.01 2hpyB1 GLY 101 HA2 -0.34 -0.01 0.34 -0.51 4.01 3.49 2hpyB1 GLY 101 HA3 -0.60 0.07 0.88 -0.51 4.01 3.84 2hpyB1 TYR 102 H -0.18 0.36 0.07 -0.55 8.29 8.00 2hpyB1 TYR 102 HA -0.08 0.08 0.31 -0.75 4.56 4.12 2hpyB1 TYR 102 HB2 -0.08 0.06 -0.04 -0.04 3.06 2.96 2hpyB1 TYR 102 HB3 -0.21 0.14 -0.32 -0.04 2.98 2.55 2hpyB1 TYR 102 HD2 -0.06 0.08 -0.71 -0.04 7.15 6.42 2hpyB1 TYR 102 HE2 -0.02 0.08 -0.26 -0.04 6.85 6.61 2hpyB1 PHE 103 H 0.33 0.54 0.25 -0.55 8.34 8.90 2hpyB1 PHE 103 HA 0.01 -0.07 0.51 -0.75 4.62 4.31 2hpyB1 PHE 103 HB2 0.24 0.19 0.20 -0.04 3.15 3.73 2hpyB1 PHE 103 HB3 0.39 -0.07 -0.04 -0.04 3.06 3.30 2hpyB1 PHE 103 HD2 0.12 0.02 -0.01 -0.04 7.28 7.38 2hpyB1 PHE 103 HE2 0.13 0.00 -0.42 -0.04 7.38 7.05 2hpyB1 PHE 103 HZ 0.12 -0.08 -0.28 -0.04 7.32 7.04 2hpyB1 VAL 104 H -0.27 0.11 0.27 -0.55 8.24 7.79 2hpyB1 VAL 104 HA -0.20 0.23 0.59 -0.75 4.13 3.99 2hpyB1 VAL 104 HB -0.32 0.03 0.03 -0.04 2.12 1.83 2hpyB1 VAL 104 HG13 -1.02 0.02 -0.01 -0.04 0.97 -0.08 2hpyB1 VAL 104 HG23 -0.31 -0.04 -0.08 -0.04 0.95 0.48 2hpyB1 PHE 105 H 0.03 0.05 0.06 -0.55 8.34 7.92 2hpyB1 PHE 105 HA 0.07 0.13 0.32 -0.75 4.62 4.39 2hpyB1 PHE 105 HB2 0.17 -0.01 0.10 -0.04 3.15 3.36 2hpyB1 PHE 105 HB3 0.07 -0.12 0.20 -0.04 3.06 3.17 2hpyB1 PHE 105 HD2 -0.03 0.02 0.03 -0.04 7.28 7.26 2hpyB1 PHE 105 HE2 -0.29 0.02 0.00 -0.04 7.38 7.07 2hpyB1 PHE 105 HZ -0.36 0.03 0.00 -0.04 7.32 6.94 2hpyB1 GLY 106 H 0.32 0.24 -1.53 -0.55 8.43 6.91 2hpyB1 GLY 106 HA2 0.34 0.12 0.23 -0.51 4.01 4.19 2hpyB1 GLY 106 HA3 -0.01 0.08 0.34 -0.51 4.01 3.90 2hpyB1 PRO 107 HA -0.28 0.05 0.47 -0.51 4.44 4.16 2hpyB1 PRO 107 HB2 -0.17 0.08 -0.00 -0.04 2.28 2.14 2hpyB1 PRO 107 HB3 -0.50 0.05 0.11 -0.04 2.02 1.64 2hpyB1 PRO 107 HG2 -0.14 -0.02 0.13 -0.04 2.03 1.96 2hpyB1 PRO 107 HG3 -0.22 0.06 0.09 -0.04 2.03 1.91 2hpyB1 PRO 107 HD2 -0.19 0.16 0.23 -0.04 3.68 3.84 2hpyB1 PRO 107 HD3 -0.75 0.12 0.18 -0.04 3.65 3.15 2hpyB1 THR 108 H -0.03 0.24 0.02 -0.55 8.28 7.96 2hpyB1 THR 108 HA -0.02 0.10 0.46 -0.75 4.39 4.17 2hpyB1 THR 108 HB -0.02 0.03 0.13 -0.04 4.32 4.42 2hpyB1 THR 108 HG23 -0.06 0.00 -0.01 -0.04 1.22 1.11 2hpyB1 GLY 109 H 0.17 0.47 -0.25 -0.55 8.43 8.29 2hpyB1 GLY 109 HA2 0.22 0.02 0.34 -0.51 4.01 4.08 2hpyB1 GLY 109 HA3 0.47 0.03 0.20 -0.51 4.01 4.20 2hpyB1 CYS 110 H 0.12 0.40 -0.17 -0.55 8.50 8.30 2hpyB1 CYS 110 HA 0.11 -0.02 0.34 -0.75 4.58 4.26 2hpyB1 CYS 110 HB2 -0.48 0.03 -0.02 -0.04 2.97 2.45 2hpyB1 CYS 110 HB3 -0.01 0.13 -0.01 -0.04 2.97 3.03 2hpyB1 ASN 111 H 0.07 0.52 -0.45 -0.55 8.53 8.13 2hpyB1 ASN 111 HA 0.14 0.01 0.50 -0.75 4.76 4.65 2hpyB1 ASN 111 HB2 0.02 0.22 0.26 -0.04 2.88 3.35 2hpyB1 ASN 111 HB3 0.02 -0.06 0.07 -0.04 2.79 2.78 2hpyB1 ASN 111 HD21 -0.01 -0.08 -0.03 -0.04 7.03 6.88 2hpyB1 ASN 111 HD22 -0.01 -0.04 -0.17 -0.04 7.74 7.48 2hpyB1 LEU 112 H 0.12 0.32 -0.24 -0.55 8.37 8.03 2hpyB1 LEU 112 HA 0.13 0.05 0.55 -0.75 4.35 4.33 2hpyB1 LEU 112 HB2 0.23 0.08 0.36 -0.04 1.64 2.27 2hpyB1 LEU 112 HB3 0.33 0.10 0.11 -0.04 1.64 2.13 2hpyB1 LEU 112 HG 0.07 0.11 0.01 -0.04 1.64 1.79 2hpyB1 LEU 112 HD13 0.05 -0.03 0.05 -0.04 0.93 0.97 2hpyB1 LEU 112 HD23 0.20 0.01 0.04 -0.04 0.89 1.11 2hpyB1 GLU 113 H 0.26 0.42 0.15 -0.55 8.60 8.88 2hpyB1 GLU 113 HA 0.23 -0.07 0.33 -0.75 4.29 4.03 2hpyB1 GLU 113 HB2 0.33 0.02 0.12 -0.04 2.09 2.52 2hpyB1 GLU 113 HB3 0.31 0.02 0.08 -0.04 1.99 2.35 2hpyB1 GLU 113 HG2 0.16 -0.01 0.02 -0.04 2.34 2.46 2hpyB1 GLU 113 HG3 0.27 0.08 0.02 -0.04 2.34 2.67 2hpyB1 GLY 114 H -0.00 0.52 -0.46 -0.55 8.43 7.95 2hpyB1 GLY 114 HA2 -0.17 0.08 0.21 -0.51 4.01 3.62 2hpyB1 GLY 114 HA3 -0.61 0.08 0.15 -0.51 4.01 3.11 2hpyB1 PHE 115 H -0.28 0.44 -0.16 -0.55 8.34 7.78 2hpyB1 PHE 115 HA -0.33 0.04 0.40 -0.75 4.62 3.98 2hpyB1 PHE 115 HB2 -0.22 0.14 0.26 -0.04 3.15 3.29 2hpyB1 PHE 115 HB3 -0.42 -0.01 0.33 -0.04 3.06 2.92 2hpyB1 PHE 115 HD2 -0.96 0.17 0.08 -0.04 7.28 6.52 2hpyB1 PHE 115 HE2 -0.32 -0.03 -0.08 -0.04 7.38 6.90 2hpyB1 PHE 115 HZ -0.08 -0.03 -0.04 -0.04 7.32 7.13 2hpyB1 PHE 116 H 0.00 0.40 -0.03 -0.55 8.34 8.16 2hpyB1 PHE 116 HA -0.31 -0.04 0.36 -0.75 4.62 3.87 2hpyB1 PHE 116 HB2 0.07 0.08 -0.06 -0.04 3.15 3.20 2hpyB1 PHE 116 HB3 0.02 -0.09 -0.15 -0.04 3.06 2.80 2hpyB1 PHE 116 HD2 0.09 -0.00 -0.18 -0.04 7.28 7.15 2hpyB1 PHE 116 HE2 -0.02 0.01 0.00 -0.04 7.38 7.32 2hpyB1 PHE 116 HZ 0.05 -0.01 0.01 -0.04 7.32 7.32 2hpyB1 ALA 117 H 0.13 0.46 -0.20 -0.55 8.40 8.25 2hpyB1 ALA 117 HA 0.11 -0.10 0.32 -0.75 4.34 3.91 2hpyB1 ALA 117 HB3 0.09 0.02 0.12 -0.04 1.41 1.60 2hpyB1 THR 118 H -0.10 0.76 -0.08 -0.55 8.28 8.32 2hpyB1 THR 118 HA -0.02 -0.08 0.35 -0.75 4.39 3.89 2hpyB1 THR 118 HB -0.06 0.14 0.24 -0.04 4.32 4.59 2hpyB1 THR 118 HG23 0.05 -0.02 -0.19 -0.04 1.22 1.02 2hpyB1 LEU 119 H -0.33 0.83 0.12 -0.55 8.37 8.44 2hpyB1 LEU 119 HA -0.23 0.06 0.42 -0.75 4.35 3.84 2hpyB1 LEU 119 HB2 -0.64 0.02 0.11 -0.04 1.64 1.09 2hpyB1 LEU 119 HB3 -0.50 0.05 0.19 -0.04 1.64 1.34 2hpyB1 LEU 119 HG -0.29 -0.06 -0.20 -0.04 1.64 1.04 2hpyB1 LEU 119 HD13 -0.13 0.00 -0.04 -0.04 0.93 0.72 2hpyB1 LEU 119 HD23 -0.41 -0.00 -0.23 -0.04 0.89 0.20 2hpyB1 GLY 120 H -0.15 0.59 0.05 -0.55 8.43 8.38 2hpyB1 GLY 120 HA2 -0.20 -0.09 0.29 -0.51 4.01 3.49 2hpyB1 GLY 120 HA3 -0.08 0.05 0.25 -0.51 4.01 3.72 2hpyB1 GLY 121 H -0.10 0.60 -0.36 -0.55 8.43 8.03 2hpyB1 GLY 121 HA2 -0.11 -0.02 0.55 -0.51 4.01 3.93 2hpyB1 GLY 121 HA3 -0.34 0.09 0.32 -0.51 4.01 3.57 2hpyB1 GLU 122 H -0.23 0.78 0.22 -0.55 8.60 8.81 2hpyB1 GLU 122 HA -0.36 0.03 0.55 -0.75 4.29 3.75 2hpyB1 GLU 122 HB2 -0.21 0.17 0.30 -0.04 2.09 2.30 2hpyB1 GLU 122 HB3 -0.25 -0.11 0.07 -0.04 1.99 1.65 2hpyB1 GLU 122 HG2 -0.23 0.16 0.09 -0.04 2.34 2.32 2hpyB1 GLU 122 HG3 -0.27 -0.03 -0.03 -0.04 2.34 1.98 2hpyB1 ILE 123 H -0.21 0.78 -0.06 -0.55 8.25 8.22 2hpyB1 ILE 123 HA -0.05 -0.07 0.28 -0.75 4.18 3.59 2hpyB1 ILE 123 HB -0.30 0.16 -0.03 -0.04 1.89 1.68 2hpyB1 ILE 123 HG12 -0.39 -0.06 -0.27 -0.04 1.49 0.73 2hpyB1 ILE 123 HG13 -0.38 0.06 -0.17 -0.04 1.21 0.68 2hpyB1 ILE 123 HG23 -0.29 -0.02 -0.28 -0.04 0.93 0.29 2hpyB1 ILE 123 HD13 -1.32 0.00 -0.14 -0.04 0.88 -0.61 2hpyB1 ALA 124 H -0.12 0.43 -0.44 -0.55 8.40 7.72 2hpyB1 ALA 124 HA -0.05 -0.06 0.39 -0.75 4.34 3.87 2hpyB1 ALA 124 HB3 0.09 0.06 0.11 -0.04 1.41 1.63 2hpyB1 LEU 125 H -0.21 0.55 -0.23 -0.55 8.37 7.94 2hpyB1 LEU 125 HA -0.86 0.02 0.47 -0.75 4.35 3.23 2hpyB1 LEU 125 HB2 -0.28 0.00 0.12 -0.04 1.64 1.44 2hpyB1 LEU 125 HB3 -0.53 0.16 0.24 -0.04 1.64 1.46 2hpyB1 LEU 125 HG -0.81 -0.07 -0.30 -0.04 1.64 0.42 2hpyB1 LEU 125 HD13 -0.79 -0.03 -0.05 -0.04 0.93 0.03 2hpyB1 LEU 125 HD23 -0.46 -0.03 0.02 -0.04 0.89 0.38 2hpyB1 TRP 126 H -0.14 0.69 -0.03 -0.55 7.97 7.94 2hpyB1 TRP 126 HA -0.08 0.04 0.44 -0.75 4.62 4.27 2hpyB1 TRP 126 HB2 -0.18 0.10 0.14 -0.04 3.23 3.25 2hpyB1 TRP 126 HB3 -0.09 -0.13 -0.03 -0.04 3.23 2.95 2hpyB1 TRP 126 HD1 -0.26 -0.05 -0.23 -0.04 7.22 6.65 2hpyB1 TRP 126 HE1 -0.10 0.15 -0.29 -0.04 10.20 9.93 2hpyB1 TRP 126 HE3 0.09 -0.12 0.08 -0.04 7.59 7.60 2hpyB1 TRP 126 HZ2 0.12 0.17 0.06 -0.04 7.44 7.75 2hpyB1 TRP 126 HZ3 0.09 -0.05 -0.04 -0.04 7.13 7.08 2hpyB1 TRP 126 HH2 0.05 0.00 -0.01 -0.04 7.19 7.19 2hpyB1 SER 127 H 0.06 0.87 -0.06 -0.55 8.46 8.78 2hpyB1 SER 127 HA 0.10 -0.09 0.37 -0.75 4.49 4.12 2hpyB1 SER 127 HB2 -0.04 0.17 0.01 -0.04 3.95 4.05 2hpyB1 SER 127 HB3 -0.01 -0.11 0.03 -0.04 3.93 3.80 2hpyB1 LEU 128 H -0.10 0.38 -0.89 -0.55 8.37 7.21 2hpyB1 LEU 128 HA -0.08 -0.00 0.45 -0.75 4.35 3.96 2hpyB1 LEU 128 HB2 -0.39 0.33 0.13 -0.04 1.64 1.66 2hpyB1 LEU 128 HB3 -0.26 -0.09 0.13 -0.04 1.64 1.38 2hpyB1 LEU 128 HG -0.20 0.39 0.06 -0.04 1.64 1.85 2hpyB1 LEU 128 HD13 -0.52 -0.02 -0.03 -0.04 0.93 0.31 2hpyB1 LEU 128 HD23 -0.07 -0.03 -0.11 -0.04 0.89 0.64 2hpyB1 VAL 129 H 0.11 0.67 -0.46 -0.55 8.24 8.00 2hpyB1 VAL 129 HA 0.04 0.16 0.91 -0.75 4.13 4.48 2hpyB1 VAL 129 HB 0.48 0.11 0.19 -0.04 2.12 2.86 2hpyB1 VAL 129 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.01 2hpyB1 VAL 129 HG23 0.04 0.06 -0.06 -0.04 0.95 0.95 2hpyB1 VAL 130 H 0.19 0.50 0.15 -0.55 8.24 8.53 2hpyB1 VAL 130 HA 0.04 0.02 0.35 -0.75 4.13 3.78 2hpyB1 VAL 130 HB 0.10 0.10 0.08 -0.04 2.12 2.36 2hpyB1 VAL 130 HG13 0.07 -0.02 0.05 -0.04 0.97 1.03 2hpyB1 VAL 130 HG23 0.23 0.02 0.04 -0.04 0.95 1.20 2hpyB1 LEU 131 H 0.02 0.04 -1.23 -0.55 8.37 6.66 2hpyB1 LEU 131 HA -0.07 0.02 0.58 -0.75 4.35 4.12 2hpyB1 LEU 131 HB2 -0.02 0.36 0.06 -0.04 1.64 1.99 2hpyB1 LEU 131 HB3 -0.02 0.07 -0.08 -0.04 1.64 1.57 2hpyB1 LEU 131 HG -0.05 -0.08 -0.04 -0.04 1.64 1.43 2hpyB1 LEU 131 HD13 -0.07 -0.00 -0.06 -0.04 0.93 0.76 2hpyB1 LEU 131 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 2hpyB1 ALA 132 H 0.01 0.26 -0.15 -0.55 8.40 7.98 2hpyB1 ALA 132 HA 0.06 0.02 0.33 -0.75 4.34 4.00 2hpyB1 ALA 132 HB3 0.05 0.05 0.18 -0.04 1.41 1.64 2hpyB1 ILE 133 H 0.06 0.67 -0.29 -0.55 8.25 8.14 2hpyB1 ILE 133 HA 0.12 0.03 0.36 -0.75 4.18 3.94 2hpyB1 ILE 133 HB 0.11 0.00 0.01 -0.04 1.89 1.97 2hpyB1 ILE 133 HG12 0.04 0.18 -0.18 -0.04 1.49 1.48 2hpyB1 ILE 133 HG13 0.00 -0.04 -0.05 -0.04 1.21 1.07 2hpyB1 ILE 133 HG23 0.22 -0.01 -0.10 -0.04 0.93 0.99 2hpyB1 ILE 133 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 2hpyB1 GLU 134 H 0.01 0.30 -0.14 -0.55 8.60 8.23 2hpyB1 GLU 134 HA 0.13 -0.05 0.33 -0.75 4.29 3.95 2hpyB1 GLU 134 HB2 -0.87 0.06 0.19 -0.04 2.09 1.43 2hpyB1 GLU 134 HB3 -0.27 0.10 0.20 -0.04 1.99 1.98 2hpyB1 GLU 134 HG2 -0.54 -0.04 0.03 -0.04 2.34 1.74 2hpyB1 GLU 134 HG3 -0.91 -0.05 0.05 -0.04 2.34 1.38 2hpyB1 ARG 135 H 0.00 0.89 -0.12 -0.55 8.46 8.68 2hpyB1 ARG 135 HA 0.01 -0.06 0.35 -0.75 4.34 3.88 2hpyB1 ARG 135 HB2 0.03 0.03 -0.01 -0.04 1.90 1.90 2hpyB1 ARG 135 HB3 0.10 0.14 0.00 -0.04 1.80 1.99 2hpyB1 ARG 135 HG2 0.06 0.05 -0.03 -0.04 1.67 1.71 2hpyB1 ARG 135 HG3 0.04 -0.04 0.05 -0.04 1.67 1.69 2hpyB1 ARG 135 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 2hpyB1 ARG 135 HD3 0.02 -0.03 -0.10 -0.04 3.22 3.07 2hpyB1 TYR 136 H 0.23 0.71 -0.23 -0.55 8.29 8.45 2hpyB1 TYR 136 HA 0.06 -0.02 0.60 -0.75 4.56 4.45 2hpyB1 TYR 136 HB2 0.10 0.04 0.20 -0.04 3.06 3.37 2hpyB1 TYR 136 HB3 0.10 0.24 0.30 -0.04 2.98 3.58 2hpyB1 TYR 136 HD2 0.09 0.02 -0.03 -0.04 7.15 7.19 2hpyB1 TYR 136 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 2hpyB1 VAL 137 H 0.25 0.57 0.07 -0.55 8.24 8.58 2hpyB1 VAL 137 HA 0.07 0.01 0.39 -0.75 4.13 3.84 2hpyB1 VAL 137 HB 0.38 0.06 0.08 -0.04 2.12 2.60 2hpyB1 VAL 137 HG13 0.36 -0.03 0.00 -0.04 0.97 1.27 2hpyB1 VAL 137 HG23 0.37 0.06 -0.09 -0.04 0.95 1.25 2hpyB1 VAL 138 H 0.03 0.27 -0.55 -0.55 8.24 7.44 2hpyB1 VAL 138 HA 0.00 0.18 1.00 -0.75 4.13 4.56 2hpyB1 VAL 138 HB -0.01 -0.05 0.08 -0.04 2.12 2.09 2hpyB1 VAL 138 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 2hpyB1 VAL 138 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.92 2hpyB1 VAL 139 H -0.03 0.39 0.12 -0.55 8.24 8.17 2hpyB1 VAL 139 HA -0.04 0.10 0.78 -0.75 4.13 4.21 2hpyB1 VAL 139 HB -0.01 0.08 0.28 -0.04 2.12 2.42 2hpyB1 VAL 139 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 2hpyB1 VAL 139 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.98 2hpyB1 CYS 140 H -0.24 0.54 0.23 -0.55 8.50 8.48 2hpyB1 CYS 140 HA -0.14 0.13 0.66 -0.75 4.58 4.48 2hpyB1 CYS 140 HB2 -1.20 0.09 0.06 -0.04 2.97 1.88 2hpyB1 CYS 140 HB3 -0.34 -0.03 0.11 -0.04 2.97 2.67 2hpyB1 LYS 141 H -0.12 -0.00 -0.76 -0.55 8.42 6.98 2hpyB1 LYS 141 HA -0.03 0.19 0.24 -0.75 4.32 3.97 2hpyB1 LYS 141 HB2 -0.03 0.10 -0.09 -0.04 1.87 1.80 2hpyB1 LYS 141 HB3 -0.03 0.02 -0.04 -0.04 1.79 1.70 2hpyB1 LYS 141 HG2 0.02 -0.13 -0.13 -0.04 1.46 1.18 2hpyB1 LYS 141 HG3 0.02 0.06 0.02 -0.04 1.46 1.52 2hpyB1 LYS 141 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2hpyB1 LYS 141 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2hpyB1 LYS 141 HE2 0.03 -0.09 -0.43 -0.04 2.99 2.46 2hpyB1 LYS 141 HE3 0.02 -0.08 -0.20 -0.04 2.99 2.69 2hpyB1 PRO 142 HA -0.00 0.16 0.54 -0.51 4.44 4.63 2hpyB1 PRO 142 HB2 0.07 -0.07 -0.00 -0.04 2.28 2.24 2hpyB1 PRO 142 HB3 0.08 -0.01 0.12 -0.04 2.02 2.18 2hpyB1 PRO 142 HG2 0.22 -0.05 -0.06 -0.04 2.03 2.10 2hpyB1 PRO 142 HG3 -0.19 0.12 -0.10 -0.04 2.03 1.83 2hpyB1 PRO 142 HD2 0.02 -0.00 0.05 -0.04 3.68 3.71 2hpyB1 PRO 142 HD3 -0.29 0.11 -0.37 -0.04 3.65 3.06 2hpyB1 MET 143 H 0.05 0.02 -0.74 -0.55 8.47 7.25 2hpyB1 MET 143 HA 0.03 0.19 0.82 -0.75 4.52 4.80 2hpyB1 MET 143 HB2 0.21 0.09 0.02 -0.04 2.15 2.43 2hpyB1 MET 143 HB3 0.17 -0.24 0.10 -0.04 2.03 2.03 2hpyB1 MET 143 HG2 0.08 -0.02 0.03 -0.04 2.63 2.67 2hpyB1 MET 143 HG3 0.04 -0.10 0.11 -0.04 2.56 2.58 2hpyB1 MET 143 HE3 -0.02 0.05 0.06 -0.04 2.10 2.15 2hpyB1 SER 144 H 0.08 -0.10 0.16 -0.55 8.46 8.04 2hpyB1 SER 144 HA 0.03 0.31 0.91 -0.75 4.49 4.98 2hpyB1 SER 144 HB2 0.03 -0.15 0.16 -0.04 3.95 3.96 2hpyB1 SER 144 HB3 0.02 0.04 0.03 -0.04 3.93 3.99 2hpyB1 ASN 145 H 0.07 0.04 0.14 -0.55 8.53 8.24 2hpyB1 ASN 145 HA 0.02 0.28 0.78 -0.75 4.76 5.09 2hpyB1 ASN 145 HB2 0.02 0.02 0.18 -0.04 2.88 3.05 2hpyB1 ASN 145 HB3 0.02 0.06 -0.06 -0.04 2.79 2.77 2hpyB1 ASN 145 HD21 0.03 -0.00 0.00 -0.04 7.03 7.02 2hpyB1 ASN 145 HD22 0.02 0.03 0.03 -0.04 7.74 7.77 2hpyB1 PHE 146 H 0.16 0.00 -0.02 -0.55 8.34 7.93 2hpyB1 PHE 146 HA -0.03 0.10 0.67 -0.75 4.62 4.60 2hpyB1 PHE 146 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.15 2hpyB1 PHE 146 HB3 -0.04 -0.03 0.13 -0.04 3.06 3.08 2hpyB1 PHE 146 HD2 -0.06 0.00 -0.03 -0.04 7.28 7.16 2hpyB1 PHE 146 HE2 -0.10 -0.01 -0.06 -0.04 7.38 7.16 2hpyB1 PHE 146 HZ -0.90 -0.04 -0.08 -0.04 7.32 6.26 2hpyB1 ARG 147 H -0.42 0.18 0.23 -0.55 8.46 7.90 2hpyB1 ARG 147 HA -0.42 0.22 0.86 -0.75 4.34 4.25 2hpyB1 ARG 147 HB2 -0.15 0.09 -0.07 -0.04 1.90 1.73 2hpyB1 ARG 147 HB3 -0.18 -0.06 0.04 -0.04 1.80 1.56 2hpyB1 ARG 147 HG2 -0.12 -0.03 -0.11 -0.04 1.67 1.37 2hpyB1 ARG 147 HG3 -0.09 0.06 -0.02 -0.04 1.67 1.58 2hpyB1 ARG 147 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.11 2hpyB1 ARG 147 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.12 2hpyB1 PHE 148 H -0.23 0.23 0.08 -0.55 8.34 7.86 2hpyB1 PHE 148 HA -0.85 0.05 0.55 -0.75 4.62 3.62 2hpyB1 PHE 148 HB2 -0.24 0.06 0.16 -0.04 3.15 3.08 2hpyB1 PHE 148 HB3 -0.13 -0.02 0.26 -0.04 3.06 3.13 2hpyB1 PHE 148 HD2 -0.00 0.06 -0.06 -0.04 7.28 7.23 2hpyB1 PHE 148 HE2 0.11 0.03 -0.14 -0.04 7.38 7.33 2hpyB1 PHE 148 HZ 0.07 0.03 0.01 -0.04 7.32 7.38 2hpyB1 GLY 149 H -0.20 0.30 0.20 -0.55 8.43 8.19 2hpyB1 GLY 149 HA2 0.08 0.17 0.38 -0.51 4.01 4.13 2hpyB1 GLY 149 HA3 0.16 0.01 0.39 -0.51 4.01 4.06 2hpyB1 GLU 150 H 0.13 0.23 0.20 -0.55 8.60 8.60 2hpyB1 GLU 150 HA 0.11 0.15 0.45 -0.75 4.29 4.25 2hpyB1 GLU 150 HB2 0.10 -0.04 0.13 -0.04 2.09 2.23 2hpyB1 GLU 150 HB3 0.07 0.05 0.06 -0.04 1.99 2.13 2hpyB1 GLU 150 HG2 0.60 0.24 0.13 -0.04 2.34 3.27 2hpyB1 GLU 150 HG3 0.20 -0.08 0.15 -0.04 2.34 2.56 2hpyB1 ASN 151 H 0.08 0.05 -0.23 -0.55 8.53 7.87 2hpyB1 ASN 151 HA -0.06 0.12 0.37 -0.75 4.76 4.44 2hpyB1 ASN 151 HB2 -0.11 0.07 0.00 -0.04 2.88 2.81 2hpyB1 ASN 151 HB3 -0.02 0.05 0.08 -0.04 2.79 2.85 2hpyB1 ASN 151 HD21 0.26 0.07 0.10 -0.04 7.03 7.41 2hpyB1 ASN 151 HD22 0.11 -0.09 0.08 -0.04 7.74 7.80 2hpyB1 HIS 152 H 0.28 0.11 -0.24 -0.55 8.41 8.02 2hpyB1 HIS 152 HA -0.00 0.07 0.39 -0.75 4.63 4.34 2hpyB1 HIS 152 HB2 0.20 0.14 -0.01 -0.04 3.26 3.55 2hpyB1 HIS 152 HB3 -0.25 0.02 0.04 -0.04 3.20 2.96 2hpyB1 HIS 152 HD2 -0.14 0.03 0.01 -0.04 6.97 6.83 2hpyB1 HIS 152 HE1 0.04 0.04 0.13 -0.04 7.75 7.92 2hpyB1 ALA 153 H 0.16 0.31 -0.46 -0.55 8.40 7.86 2hpyB1 ALA 153 HA 0.13 0.00 0.44 -0.75 4.34 4.16 2hpyB1 ALA 153 HB3 -0.17 0.06 0.09 -0.04 1.41 1.35 2hpyB1 ILE 154 H -0.22 0.65 0.04 -0.55 8.25 8.18 2hpyB1 ILE 154 HA -0.11 0.01 0.35 -0.75 4.18 3.67 2hpyB1 ILE 154 HB -0.09 0.07 0.08 -0.04 1.89 1.90 2hpyB1 ILE 154 HG12 -0.09 -0.01 -0.01 -0.04 1.49 1.34 2hpyB1 ILE 154 HG13 -0.15 -0.00 0.02 -0.04 1.21 1.04 2hpyB1 ILE 154 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2hpyB1 ILE 154 HD13 -0.55 -0.03 -0.01 -0.04 0.88 0.24 2hpyB1 MET 155 H 0.00 0.28 -0.74 -0.55 8.47 7.46 2hpyB1 MET 155 HA 0.02 0.05 0.47 -0.75 4.52 4.30 2hpyB1 MET 155 HB2 0.04 0.31 0.21 -0.04 2.15 2.66 2hpyB1 MET 155 HB3 0.01 -0.06 -0.01 -0.04 2.03 1.93 2hpyB1 MET 155 HG2 -0.07 0.22 0.02 -0.04 2.63 2.76 2hpyB1 MET 155 HG3 -0.09 -0.06 -0.00 -0.04 2.56 2.37 2hpyB1 MET 155 HE3 -0.03 -0.01 -0.12 -0.04 2.10 1.91 2hpyB1 GLY 156 H 0.10 0.48 0.03 -0.55 8.43 8.51 2hpyB1 GLY 156 HA2 0.19 -0.01 0.48 -0.51 4.01 4.16 2hpyB1 GLY 156 HA3 0.14 0.09 0.37 -0.51 4.01 4.10 2hpyB1 VAL 157 H 0.10 0.51 -0.13 -0.55 8.24 8.16 2hpyB1 VAL 157 HA 0.19 -0.04 0.26 -0.75 4.13 3.78 2hpyB1 VAL 157 HB 0.10 0.20 0.04 -0.04 2.12 2.42 2hpyB1 VAL 157 HG13 0.29 -0.01 -0.03 -0.04 0.97 1.18 2hpyB1 VAL 157 HG23 0.10 0.05 -0.02 -0.04 0.95 1.04 2hpyB1 ALA 158 H 0.13 0.32 -0.79 -0.55 8.40 7.51 2hpyB1 ALA 158 HA 0.16 0.08 0.63 -0.75 4.34 4.46 2hpyB1 ALA 158 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 2hpyB1 PHE 159 H 0.22 0.72 0.25 -0.55 8.34 8.97 2hpyB1 PHE 159 HA -0.07 -0.01 0.39 -0.75 4.62 4.18 2hpyB1 PHE 159 HB2 -0.05 0.01 0.10 -0.04 3.15 3.16 2hpyB1 PHE 159 HB3 -0.04 -0.02 0.34 -0.04 3.06 3.31 2hpyB1 PHE 159 HD2 -0.14 -0.02 -0.01 -0.04 7.28 7.08 2hpyB1 PHE 159 HE2 -0.29 0.01 -0.02 -0.04 7.38 7.03 2hpyB1 PHE 159 HZ -0.77 0.03 -0.03 -0.04 7.32 6.51 2hpyB1 THR 160 H 0.13 0.89 0.02 -0.55 8.28 8.77 2hpyB1 THR 160 HA -0.52 0.00 0.49 -0.75 4.39 3.61 2hpyB1 THR 160 HB -0.03 0.00 -0.03 -0.04 4.32 4.23 2hpyB1 THR 160 HG23 0.22 -0.01 -0.14 -0.04 1.22 1.24 2hpyB1 TRP 161 H 0.18 0.36 -0.29 -0.55 7.97 7.68 2hpyB1 TRP 161 HA -0.01 -0.05 0.23 -0.75 4.62 4.04 2hpyB1 TRP 161 HB2 0.01 0.74 0.37 -0.04 3.23 4.31 2hpyB1 TRP 161 HB3 0.01 -0.05 0.06 -0.04 3.23 3.21 2hpyB1 TRP 161 HD1 0.05 0.06 0.09 -0.04 7.22 7.38 2hpyB1 TRP 161 HE1 0.10 -0.03 -0.04 -0.04 10.20 10.19 2hpyB1 TRP 161 HE3 0.01 0.02 0.14 -0.04 7.59 7.72 2hpyB1 TRP 161 HZ2 0.33 0.04 -0.09 -0.04 7.44 7.68 2hpyB1 TRP 161 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.07 2hpyB1 TRP 161 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.12 2hpyB1 VAL 162 H -0.07 0.09 -1.38 -0.55 8.24 6.34 2hpyB1 VAL 162 HA 0.11 0.15 1.00 -0.75 4.13 4.63 2hpyB1 VAL 162 HB -0.09 0.09 0.15 -0.04 2.12 2.23 2hpyB1 VAL 162 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.77 2hpyB1 VAL 162 HG23 0.07 0.03 -0.11 -0.04 0.95 0.90 2hpyB1 MET 163 H -0.49 0.76 0.31 -0.55 8.47 8.51 2hpyB1 MET 163 HA -0.17 0.02 0.42 -0.75 4.52 4.04 2hpyB1 MET 163 HB2 -1.52 -0.04 0.21 -0.04 2.15 0.76 2hpyB1 MET 163 HB3 -1.25 0.01 0.02 -0.04 2.03 0.77 2hpyB1 MET 163 HG2 -1.34 0.21 0.20 -0.04 2.63 1.66 2hpyB1 MET 163 HG3 -2.37 -0.08 0.03 -0.04 2.56 0.10 2hpyB1 MET 163 HE3 -0.27 0.00 0.03 -0.04 2.10 1.82 2hpyB1 ALA 164 H -0.10 0.52 -0.18 -0.55 8.40 8.09 2hpyB1 ALA 164 HA -0.01 0.07 0.33 -0.75 4.34 3.98 2hpyB1 ALA 164 HB3 -0.04 0.02 -0.14 -0.04 1.41 1.21 2hpyB1 LEU 165 H 0.02 0.37 -0.62 -0.55 8.37 7.59 2hpyB1 LEU 165 HA 0.05 0.00 0.54 -0.75 4.35 4.18 2hpyB1 LEU 165 HB2 0.20 0.22 0.10 -0.04 1.64 2.12 2hpyB1 LEU 165 HB3 0.12 0.09 0.19 -0.04 1.64 1.99 2hpyB1 LEU 165 HG 0.20 0.02 0.06 -0.04 1.64 1.89 2hpyB1 LEU 165 HD13 0.16 -0.04 -0.10 -0.04 0.93 0.92 2hpyB1 LEU 165 HD23 0.31 -0.01 0.02 -0.04 0.89 1.16 2hpyB1 ALA 166 H 0.10 0.63 -0.05 -0.55 8.40 8.54 2hpyB1 ALA 166 HA 0.21 0.02 0.49 -0.75 4.34 4.31 2hpyB1 ALA 166 HB3 0.22 0.00 0.14 -0.04 1.41 1.73 2hpyB1 CYS 167 H 0.14 0.32 -1.02 -0.55 8.50 7.39 2hpyB1 CYS 167 HA 0.30 0.11 0.66 -0.75 4.58 4.89 2hpyB1 CYS 167 HB2 -0.88 0.07 -0.11 -0.04 2.97 2.00 2hpyB1 CYS 167 HB3 -0.20 0.19 -0.13 -0.04 2.97 2.79 2hpyB1 ALA 168 H 0.04 0.32 0.13 -0.55 8.40 8.35 2hpyB1 ALA 168 HA 0.26 0.15 0.71 -0.75 4.34 4.71 2hpyB1 ALA 168 HB3 -0.19 0.01 0.15 -0.04 1.41 1.34 2hpyB1 ALA 169 H 0.22 0.01 -0.28 -0.55 8.40 7.80 2hpyB1 ALA 169 HA 0.30 0.12 0.70 -0.75 4.34 4.71 2hpyB1 ALA 169 HB3 0.20 -0.01 0.07 -0.04 1.41 1.63 2hpyB1 PRO 170 HA 0.14 -0.01 0.43 -0.51 4.44 4.49 2hpyB1 PRO 170 HB2 -0.12 0.13 -0.00 -0.04 2.28 2.25 2hpyB1 PRO 170 HB3 0.40 -0.05 0.05 -0.04 2.02 2.39 2hpyB1 PRO 170 HG2 0.43 0.09 -0.07 -0.04 2.03 2.44 2hpyB1 PRO 170 HG3 0.35 -0.01 0.01 -0.04 2.03 2.34 2hpyB1 PRO 170 HD2 0.29 0.19 -0.24 -0.04 3.68 3.89 2hpyB1 PRO 170 HD3 0.25 0.05 0.05 -0.04 3.65 3.96 2hpyB1 PRO 171 HA -0.45 0.45 -0.02 -0.51 4.44 3.92 2hpyB1 PRO 171 HB2 -1.40 0.02 -0.29 -0.04 2.28 0.57 2hpyB1 PRO 171 HB3 -1.02 -0.15 -0.38 -0.04 2.02 0.43 2hpyB1 PRO 171 HG2 -0.64 0.01 -0.13 -0.04 2.03 1.23 2hpyB1 PRO 171 HG3 -1.59 -0.02 -0.09 -0.04 2.03 0.29 2hpyB1 PRO 171 HD2 -0.09 0.07 -0.55 -0.04 3.68 3.06 2hpyB1 PRO 171 HD3 -0.41 0.07 -0.07 -0.04 3.65 3.19 2hpyB1 LEU 172 H -0.05 0.35 -0.99 -0.55 8.37 7.13 2hpyB1 LEU 172 HA -0.01 0.10 0.83 -0.75 4.35 4.50 2hpyB1 LEU 172 HB2 0.02 0.32 0.09 -0.04 1.64 2.03 2hpyB1 LEU 172 HB3 -0.04 -0.11 0.08 -0.04 1.64 1.53 2hpyB1 LEU 172 HG 0.28 -0.03 -0.17 -0.04 1.64 1.68 2hpyB1 LEU 172 HD13 -0.11 0.00 0.09 -0.04 0.93 0.87 2hpyB1 LEU 172 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.90 2hpyB1 VAL 173 H -0.01 0.73 -0.02 -0.55 8.24 8.39 2hpyB1 VAL 173 HA 0.00 0.11 0.78 -0.75 4.13 4.27 2hpyB1 VAL 173 HB 0.02 -0.06 0.16 -0.04 2.12 2.20 2hpyB1 VAL 173 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.73 2hpyB1 VAL 173 HG23 0.06 0.01 0.05 -0.04 0.95 1.03 2hpyB1 GLY 174 H 0.01 0.19 -0.14 -0.55 8.43 7.94 2hpyB1 GLY 174 HA2 0.04 -0.02 0.34 -0.51 4.01 3.85 2hpyB1 GLY 174 HA3 0.04 0.06 0.41 -0.51 4.01 4.01 2hpyB1 TRP 175 H 0.17 0.35 -0.43 -0.55 7.97 7.52 2hpyB1 TRP 175 HA -0.06 0.18 0.97 -0.75 4.62 4.96 2hpyB1 TRP 175 HB2 -0.02 -0.01 0.05 -0.04 3.23 3.21 2hpyB1 TRP 175 HB3 -0.05 -0.09 0.05 -0.04 3.23 3.09 2hpyB1 TRP 175 HD1 0.01 0.26 0.14 -0.04 7.22 7.59 2hpyB1 TRP 175 HE1 0.16 -0.14 0.08 -0.04 10.20 10.26 2hpyB1 TRP 175 HE3 0.05 0.01 -0.01 -0.04 7.59 7.61 2hpyB1 TRP 175 HZ2 0.02 -0.09 -0.25 -0.04 7.44 7.08 2hpyB1 TRP 175 HZ3 -0.48 0.02 -0.01 -0.04 7.13 6.62 2hpyB1 TRP 175 HH2 -0.68 -0.02 -0.04 -0.04 7.19 6.41 2hpyB1 SER 176 H 0.22 0.50 0.11 -0.55 8.46 8.75 2hpyB1 SER 176 HA -0.08 -0.04 0.23 -0.75 4.49 3.84 2hpyB1 SER 176 HB2 -0.84 -0.06 -0.14 -0.04 3.95 2.87 2hpyB1 SER 176 HB3 -1.44 0.19 0.00 -0.04 3.93 2.64 2hpyB1 ARG 177 H -0.24 0.16 0.20 -0.55 8.46 8.04 2hpyB1 ARG 177 HA -0.25 0.44 0.75 -0.75 4.34 4.52 2hpyB1 ARG 177 HB2 -0.05 0.09 0.05 -0.04 1.90 1.95 2hpyB1 ARG 177 HB3 -0.05 0.02 -0.19 -0.04 1.80 1.55 2hpyB1 ARG 177 HG2 -0.04 -0.14 -0.08 -0.04 1.67 1.36 2hpyB1 ARG 177 HG3 -0.05 0.02 -0.32 -0.04 1.67 1.28 2hpyB1 ARG 177 HD2 -0.10 0.10 -0.10 -0.04 3.22 3.08 2hpyB1 ARG 177 HD3 -0.21 -0.04 -0.11 -0.04 3.22 2.81 2hpyB1 TYR 178 H -0.06 0.21 0.14 -0.55 8.29 8.02 2hpyB1 TYR 178 HA -0.02 0.34 0.84 -0.75 4.56 4.96 2hpyB1 TYR 178 HB2 0.01 -0.04 -0.02 -0.04 3.06 2.96 2hpyB1 TYR 178 HB3 0.03 -0.02 -0.09 -0.04 2.98 2.85 2hpyB1 TYR 178 HD2 0.01 0.07 -0.28 -0.04 7.15 6.91 2hpyB1 TYR 178 HE2 0.07 0.02 -0.18 -0.04 6.85 6.72 2hpyB1 ILE 179 H 0.15 0.62 0.16 -0.55 8.25 8.63 2hpyB1 ILE 179 HA 0.11 0.20 0.77 -0.75 4.18 4.50 2hpyB1 ILE 179 HB 0.06 0.04 -0.34 -0.04 1.89 1.61 2hpyB1 ILE 179 HG12 0.01 0.17 -0.13 -0.04 1.49 1.51 2hpyB1 ILE 179 HG13 0.10 0.17 0.17 -0.04 1.21 1.61 2hpyB1 ILE 179 HG23 0.10 -0.03 -0.25 -0.04 0.93 0.71 2hpyB1 ILE 179 HD13 0.08 -0.10 -0.24 -0.04 0.88 0.57 2hpyB1 PRO 180 HA 0.09 0.29 0.59 -0.51 4.44 4.89 2hpyB1 PRO 180 HB2 0.01 -0.06 -0.03 -0.04 2.28 2.16 2hpyB1 PRO 180 HB3 -0.02 0.16 0.01 -0.04 2.02 2.12 2hpyB1 PRO 180 HG2 -0.11 -0.10 0.07 -0.04 2.03 1.86 2hpyB1 PRO 180 HG3 -0.54 0.02 0.02 -0.04 2.03 1.48 2hpyB1 PRO 180 HD2 0.02 0.19 0.25 -0.04 3.68 4.11 2hpyB1 PRO 180 HD3 -0.18 0.13 0.06 -0.04 3.65 3.62 2hpyB1 GLU 181 H 0.16 0.61 0.18 -0.55 8.60 9.00 2hpyB1 GLU 181 HA 0.03 0.27 0.90 -0.75 4.29 4.73 2hpyB1 GLU 181 HB2 0.22 -0.04 -0.16 -0.04 2.09 2.06 2hpyB1 GLU 181 HB3 0.27 -0.08 0.00 -0.04 1.99 2.14 2hpyB1 GLU 181 HG2 0.29 0.06 -0.11 -0.04 2.34 2.54 2hpyB1 GLU 181 HG3 0.20 0.11 -0.29 -0.04 2.34 2.31 2hpyB1 GLY 182 H 0.18 0.18 0.11 -0.55 8.43 8.36 2hpyB1 GLY 182 HA2 0.13 0.13 0.48 -0.51 4.01 4.24 2hpyB1 GLY 182 HA3 0.12 -0.04 0.37 -0.51 4.01 3.95 2hpyB1 MET 183 H 0.01 0.09 0.21 -0.55 8.47 8.23 2hpyB1 MET 183 HA -0.02 0.16 0.49 -0.75 4.52 4.39 2hpyB1 MET 183 HB2 -0.28 -0.05 0.11 -0.04 2.15 1.88 2hpyB1 MET 183 HB3 -0.32 0.08 0.14 -0.04 2.03 1.89 2hpyB1 MET 183 HG2 -0.18 0.07 -0.11 -0.04 2.63 2.37 2hpyB1 MET 183 HG3 -0.16 -0.09 -0.06 -0.04 2.56 2.22 2hpyB1 MET 183 HE3 -0.28 -0.01 -0.04 -0.04 2.10 1.73 2hpyB1 GLN 184 H 0.08 0.43 -1.03 -0.55 8.47 7.40 2hpyB1 GLN 184 HA 0.10 -0.01 0.10 -0.75 4.36 3.80 2hpyB1 GLN 184 HB2 0.03 0.23 0.06 -0.04 2.15 2.43 2hpyB1 GLN 184 HB3 0.01 -0.07 0.15 -0.04 2.02 2.06 2hpyB1 GLN 184 HG2 -0.03 -0.02 -0.44 -0.04 2.40 1.87 2hpyB1 GLN 184 HG3 -0.09 -0.01 -0.09 -0.04 2.39 2.15 2hpyB1 GLN 184 HE21 -0.01 0.09 -0.10 -0.04 6.97 6.91 2hpyB1 GLN 184 HE22 -0.00 0.21 -0.02 -0.04 7.69 7.83 2hpyB1 CYS 185 H 0.15 -0.06 -0.47 -0.55 8.50 7.56 2hpyB1 CYS 185 HA -0.03 0.11 0.50 -0.75 4.58 4.41 2hpyB1 CYS 185 HB2 0.22 0.03 -0.10 -0.04 2.97 3.08 2hpyB1 CYS 185 HB3 0.09 0.05 -0.07 -0.04 2.97 2.99 2hpyB1 SER 186 H 0.26 0.01 0.01 -0.55 8.46 8.19 2hpyB1 SER 186 HA 0.14 0.17 0.62 -0.75 4.49 4.67 2hpyB1 SER 186 HB2 0.02 0.11 -0.06 -0.04 3.95 3.98 2hpyB1 SER 186 HB3 -0.15 0.01 -0.02 -0.04 3.93 3.73 2hpyB1 CYS 187 H 0.16 0.24 0.06 -0.55 8.50 8.41 2hpyB1 CYS 187 HA 0.14 0.13 0.64 -0.75 4.58 4.74 2hpyB1 CYS 187 HB2 0.20 -0.09 -0.05 -0.04 2.97 3.00 2hpyB1 CYS 187 HB3 0.07 0.13 -0.14 -0.04 2.97 2.99 2hpyB1 GLY 188 H 0.15 0.53 0.08 -0.55 8.43 8.65 2hpyB1 GLY 188 HA2 0.17 0.18 0.65 -0.51 4.01 4.50 2hpyB1 GLY 188 HA3 0.19 -0.01 0.32 -0.51 4.01 4.00 2hpyB1 ILE 189 H 0.03 0.08 0.12 -0.55 8.25 7.93 2hpyB1 ILE 189 HA -0.05 0.23 0.63 -0.75 4.18 4.24 2hpyB1 ILE 189 HB -0.15 -0.05 0.03 -0.04 1.89 1.68 2hpyB1 ILE 189 HG12 0.26 -0.06 -0.04 -0.04 1.49 1.62 2hpyB1 ILE 189 HG13 0.33 0.04 -0.04 -0.04 1.21 1.50 2hpyB1 ILE 189 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 2hpyB1 ILE 189 HD13 -0.17 0.03 -0.10 -0.04 0.88 0.61 2hpyB1 ASP 190 H -0.12 0.20 0.18 -0.55 8.40 8.12 2hpyB1 ASP 190 HA 0.06 0.09 0.71 -0.75 4.63 4.74 2hpyB1 ASP 190 HB2 -0.01 0.14 -0.00 -0.04 2.71 2.80 2hpyB1 ASP 190 HB3 0.04 -0.02 0.15 -0.04 2.70 2.82 2hpyB1 TYR 191 H -0.03 0.10 0.16 -0.55 8.29 7.98 2hpyB1 TYR 191 HA 0.16 0.22 0.72 -0.75 4.56 4.90 2hpyB1 TYR 191 HB2 -0.57 -0.02 -0.12 -0.04 3.06 2.30 2hpyB1 TYR 191 HB3 0.02 0.03 -0.04 -0.04 2.98 2.94 2hpyB1 TYR 191 HD2 -0.28 0.02 -0.14 -0.04 7.15 6.71 2hpyB1 TYR 191 HE2 -0.13 -0.02 -0.08 -0.04 6.85 6.58 2hpyB1 TYR 192 H 0.13 -0.10 0.06 -0.55 8.29 7.83 2hpyB1 TYR 192 HA -0.08 0.13 0.33 -0.75 4.56 4.19 2hpyB1 TYR 192 HB2 -0.10 -0.03 -0.01 -0.04 3.06 2.89 2hpyB1 TYR 192 HB3 -0.63 0.03 -0.04 -0.04 2.98 2.30 2hpyB1 TYR 192 HD2 0.22 -0.03 0.03 -0.04 7.15 7.32 2hpyB1 TYR 192 HE2 0.30 0.06 -0.01 -0.04 6.85 7.15 2hpyB1 THR 193 H 0.13 0.04 -0.28 -0.55 8.28 7.62 2hpyB1 THR 193 HA -0.00 0.34 0.95 -0.75 4.39 4.92 2hpyB1 THR 193 HB 0.08 -0.15 -0.03 -0.04 4.32 4.17 2hpyB1 THR 193 HG23 0.04 0.02 -0.17 -0.04 1.22 1.07 2hpyB1 PRO 194 HA 0.08 0.13 0.46 -0.51 4.44 4.59 2hpyB1 PRO 194 HB2 0.04 -0.07 0.03 -0.04 2.28 2.23 2hpyB1 PRO 194 HB3 0.02 0.03 0.05 -0.04 2.02 2.07 2hpyB1 PRO 194 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2hpyB1 PRO 194 HG3 -0.05 0.14 0.00 -0.04 2.03 2.08 2hpyB1 PRO 194 HD2 0.04 0.02 0.21 -0.04 3.68 3.91 2hpyB1 PRO 194 HD3 -0.01 0.34 0.23 -0.04 3.65 4.17 2hpyB1 HIS 195 H 0.14 0.16 -0.11 -0.55 8.41 8.06 2hpyB1 HIS 195 HA 0.03 0.02 0.34 -0.75 4.63 4.26 2hpyB1 HIS 195 HB2 0.04 0.07 -0.10 -0.04 3.26 3.23 2hpyB1 HIS 195 HB3 0.05 0.02 -0.09 -0.04 3.20 3.13 2hpyB1 HIS 195 HD2 0.02 0.02 0.02 -0.04 6.97 6.97 2hpyB1 HIS 195 HE1 0.01 0.10 -0.10 -0.04 7.75 7.71 2hpyB1 GLU 196 H -0.02 0.15 0.01 -0.55 8.60 8.19 2hpyB1 GLU 196 HA -0.00 0.08 0.45 -0.75 4.29 4.06 2hpyB1 GLU 196 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.09 2hpyB1 GLU 196 HB3 -0.04 0.07 0.01 -0.04 1.99 1.99 2hpyB1 GLU 196 HG2 0.00 0.03 0.05 -0.04 2.34 2.37 2hpyB1 GLU 196 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.26 2hpyB1 GLU 197 H -0.42 0.02 -0.25 -0.55 8.60 7.41 2hpyB1 GLU 197 HA -0.16 0.05 0.32 -0.75 4.29 3.75 2hpyB1 GLU 197 HB2 -0.39 -0.04 0.08 -0.04 2.09 1.70 2hpyB1 GLU 197 HB3 -1.46 -0.01 -0.02 -0.04 1.99 0.46 2hpyB1 GLU 197 HG2 -0.06 0.08 -0.08 -0.04 2.34 2.23 2hpyB1 GLU 197 HG3 -0.07 -0.02 0.03 -0.04 2.34 2.24 2hpyB1 THR 198 H -0.13 0.26 -0.39 -0.55 8.28 7.46 2hpyB1 THR 198 HA 0.06 0.34 0.96 -0.75 4.39 5.00 2hpyB1 THR 198 HB 0.12 0.06 0.03 -0.04 4.32 4.49 2hpyB1 THR 198 HG23 0.14 -0.01 -0.28 -0.04 1.22 1.04 2hpyB1 ASN 199 H 0.04 0.27 0.01 -0.55 8.53 8.30 2hpyB1 ASN 199 HA 0.12 0.04 0.45 -0.75 4.76 4.62 2hpyB1 ASN 199 HB2 0.17 0.14 -0.07 -0.04 2.88 3.08 2hpyB1 ASN 199 HB3 0.22 -0.26 0.30 -0.04 2.79 3.01 2hpyB1 ASN 199 HD21 0.03 0.01 0.08 -0.04 7.03 7.10 2hpyB1 ASN 199 HD22 0.08 -0.09 0.12 -0.04 7.74 7.82 2hpyB1 ASN 200 H 0.18 0.42 -0.04 -0.55 8.53 8.54 2hpyB1 ASN 200 HA 0.16 0.00 0.37 -0.75 4.76 4.53 2hpyB1 ASN 200 HB2 0.18 0.18 -0.01 -0.04 2.88 3.19 2hpyB1 ASN 200 HB3 0.14 0.17 0.13 -0.04 2.79 3.20 2hpyB1 ASN 200 HD21 0.15 -0.10 -0.20 -0.04 7.03 6.84 2hpyB1 ASN 200 HD22 0.15 0.34 -0.41 -0.04 7.74 7.78 2hpyB1 GLU 201 H 0.20 0.04 -0.56 -0.55 8.60 7.74 2hpyB1 GLU 201 HA 0.35 0.12 0.34 -0.75 4.29 4.34 2hpyB1 GLU 201 HB2 0.16 -0.07 0.08 -0.04 2.09 2.21 2hpyB1 GLU 201 HB3 0.16 0.02 -0.04 -0.04 1.99 2.09 2hpyB1 GLU 201 HG2 0.12 0.07 0.07 -0.04 2.34 2.56 2hpyB1 GLU 201 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 2hpyB1 SER 202 H 0.28 0.18 0.01 -0.55 8.46 8.39 2hpyB1 SER 202 HA 0.24 0.03 0.46 -0.75 4.49 4.47 2hpyB1 SER 202 HB2 0.33 -0.01 0.05 -0.04 3.95 4.28 2hpyB1 SER 202 HB3 0.21 -0.02 0.14 -0.04 3.93 4.22 2hpyB1 PHE 203 H 0.62 0.40 -0.10 -0.55 8.34 8.70 2hpyB1 PHE 203 HA -0.36 -0.00 0.28 -0.75 4.62 3.78 2hpyB1 PHE 203 HB2 -1.02 0.04 0.01 -0.04 3.15 2.13 2hpyB1 PHE 203 HB3 -0.24 0.10 0.03 -0.04 3.06 2.92 2hpyB1 PHE 203 HD2 -1.63 -0.02 -0.15 -0.04 7.28 5.45 2hpyB1 PHE 203 HE2 -0.26 -0.03 -0.06 -0.04 7.38 6.99 2hpyB1 PHE 203 HZ -0.11 0.35 0.05 -0.04 7.32 7.57 2hpyB1 VAL 204 H 0.09 0.46 -0.33 -0.55 8.24 7.91 2hpyB1 VAL 204 HA -0.33 0.03 0.46 -0.75 4.13 3.53 2hpyB1 VAL 204 HB -0.32 0.14 0.13 -0.04 2.12 2.02 2hpyB1 VAL 204 HG13 -1.43 -0.03 -0.12 -0.04 0.97 -0.65 2hpyB1 VAL 204 HG23 0.07 0.05 0.01 -0.04 0.95 1.04 2hpyB1 ILE 205 H 0.00 0.46 -0.03 -0.55 8.25 8.13 2hpyB1 ILE 205 HA 0.00 0.03 0.50 -0.75 4.18 3.96 2hpyB1 ILE 205 HB 0.13 0.11 0.13 -0.04 1.89 2.22 2hpyB1 ILE 205 HG12 0.18 -0.03 0.02 -0.04 1.49 1.61 2hpyB1 ILE 205 HG13 0.14 0.16 0.13 -0.04 1.21 1.60 2hpyB1 ILE 205 HG23 0.12 -0.02 -0.03 -0.04 0.93 0.95 2hpyB1 ILE 205 HD13 0.18 -0.02 -0.01 -0.04 0.88 0.99 2hpyB1 TYR 206 H 0.07 0.52 -0.18 -0.55 8.29 8.16 2hpyB1 TYR 206 HA -0.02 -0.02 0.41 -0.75 4.56 4.17 2hpyB1 TYR 206 HB2 0.14 -0.04 0.04 -0.04 3.06 3.17 2hpyB1 TYR 206 HB3 -0.41 0.25 0.13 -0.04 2.98 2.90 2hpyB1 TYR 206 HD2 -0.62 0.00 0.04 -0.04 7.15 6.53 2hpyB1 TYR 206 HE2 -0.05 0.02 0.02 -0.04 6.85 6.80 2hpyB1 MET 207 H -0.35 0.37 -0.35 -0.55 8.47 7.60 2hpyB1 MET 207 HA -0.44 0.03 0.65 -0.75 4.52 4.02 2hpyB1 MET 207 HB2 -0.37 0.09 0.05 -0.04 2.15 1.88 2hpyB1 MET 207 HB3 -0.20 -0.02 0.02 -0.04 2.03 1.79 2hpyB1 MET 207 HG2 -0.88 -0.10 -0.07 -0.04 2.63 1.54 2hpyB1 MET 207 HG3 -1.10 0.09 0.03 -0.04 2.56 1.54 2hpyB1 MET 207 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.01 2hpyB1 PHE 208 H -0.09 0.48 -0.08 -0.55 8.34 8.10 2hpyB1 PHE 208 HA -0.14 0.08 0.44 -0.75 4.62 4.24 2hpyB1 PHE 208 HB2 -0.12 0.11 0.18 -0.04 3.15 3.27 2hpyB1 PHE 208 HB3 -0.10 -0.05 0.11 -0.04 3.06 2.97 2hpyB1 PHE 208 HD2 -0.17 -0.01 -0.04 -0.04 7.28 7.02 2hpyB1 PHE 208 HE2 -0.12 -0.02 -0.03 -0.04 7.38 7.17 2hpyB1 PHE 208 HZ -0.32 -0.02 -0.23 -0.04 7.32 6.70 2hpyB1 VAL 209 H 0.01 0.12 -0.82 -0.55 8.24 7.00 2hpyB1 VAL 209 HA 0.07 0.07 0.96 -0.75 4.13 4.47 2hpyB1 VAL 209 HB 0.04 0.02 0.12 -0.04 2.12 2.26 2hpyB1 VAL 209 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 2hpyB1 VAL 209 HG23 0.08 0.08 -0.14 -0.04 0.95 0.94 2hpyB1 VAL 210 H -0.09 0.43 0.16 -0.55 8.24 8.19 2hpyB1 VAL 210 HA -0.02 0.00 0.44 -0.75 4.13 3.80 2hpyB1 VAL 210 HB -0.57 0.31 0.20 -0.04 2.12 2.02 2hpyB1 VAL 210 HG13 -0.11 -0.01 0.04 -0.04 0.97 0.85 2hpyB1 VAL 210 HG23 0.08 -0.03 0.12 -0.04 0.95 1.09 2hpyB1 HIS 211 H -0.12 0.14 -0.23 -0.55 8.41 7.65 2hpyB1 HIS 211 HA -0.26 0.20 0.91 -0.75 4.63 4.73 2hpyB1 HIS 211 HB2 -0.26 0.02 0.12 -0.04 3.26 3.10 2hpyB1 HIS 211 HB3 -0.24 -0.02 0.16 -0.04 3.20 3.06 2hpyB1 HIS 211 HD2 0.37 -0.01 0.01 -0.04 6.97 7.29 2hpyB1 HIS 211 HE1 0.05 0.53 0.11 -0.04 7.75 8.40 2hpyB1 PHE 212 H 0.01 0.08 -0.40 -0.55 8.34 7.48 2hpyB1 PHE 212 HA -0.21 0.16 0.66 -0.75 4.62 4.48 2hpyB1 PHE 212 HB2 -0.02 0.12 -0.18 -0.04 3.15 3.04 2hpyB1 PHE 212 HB3 -0.02 -0.07 -0.02 -0.04 3.06 2.91 2hpyB1 PHE 212 HD2 -0.08 0.06 -0.05 -0.04 7.28 7.17 2hpyB1 PHE 212 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 2hpyB1 PHE 212 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.19 2hpyB1 ILE 213 H 0.24 0.28 -0.06 -0.55 8.25 8.16 2hpyB1 ILE 213 HA -0.03 0.02 0.40 -0.75 4.18 3.81 2hpyB1 ILE 213 HB 0.06 -0.08 0.39 -0.04 1.89 2.22 2hpyB1 ILE 213 HG12 0.08 -0.08 0.12 -0.04 1.49 1.57 2hpyB1 ILE 213 HG13 0.25 0.07 0.23 -0.04 1.21 1.72 2hpyB1 ILE 213 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2hpyB1 ILE 213 HD13 0.00 -0.01 0.11 -0.04 0.88 0.94 2hpyB1 ILE 214 H -0.02 0.77 -0.04 -0.55 8.25 8.41 2hpyB1 ILE 214 HA -0.01 -0.02 0.39 -0.75 4.18 3.79 2hpyB1 ILE 214 HB 0.04 0.14 0.06 -0.04 1.89 2.10 2hpyB1 ILE 214 HG12 0.03 -0.06 -0.03 -0.04 1.49 1.38 2hpyB1 ILE 214 HG13 0.02 0.14 -0.13 -0.04 1.21 1.20 2hpyB1 ILE 214 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.85 2hpyB1 ILE 214 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 2hpyB1 PRO 215 HA -0.09 -0.03 0.34 -0.51 4.44 4.15 2hpyB1 PRO 215 HB2 -0.61 0.10 -0.15 -0.04 2.28 1.58 2hpyB1 PRO 215 HB3 -0.72 0.02 -0.09 -0.04 2.02 1.19 2hpyB1 PRO 215 HG2 -1.17 0.11 -0.24 -0.04 2.03 0.68 2hpyB1 PRO 215 HG3 -1.17 0.00 -0.07 -0.04 2.03 0.76 2hpyB1 PRO 215 HD2 -0.27 -0.03 -0.48 -0.04 3.68 2.86 2hpyB1 PRO 215 HD3 -0.09 0.17 -0.15 -0.04 3.65 3.54 2hpyB1 LEU 216 H -0.35 0.78 -0.42 -0.55 8.37 7.83 2hpyB1 LEU 216 HA -0.37 -0.00 0.36 -0.75 4.35 3.58 2hpyB1 LEU 216 HB2 -0.33 0.21 0.14 -0.04 1.64 1.62 2hpyB1 LEU 216 HB3 -0.10 -0.07 -0.04 -0.04 1.64 1.39 2hpyB1 LEU 216 HG -0.97 -0.05 -0.08 -0.04 1.64 0.49 2hpyB1 LEU 216 HD13 -0.29 -0.02 0.01 -0.04 0.93 0.58 2hpyB1 LEU 216 HD23 -0.92 0.06 -0.07 -0.04 0.89 -0.08 2hpyB1 ILE 217 H -0.05 0.53 -0.05 -0.55 8.25 8.14 2hpyB1 ILE 217 HA 0.16 -0.01 0.42 -0.75 4.18 3.98 2hpyB1 ILE 217 HB 0.01 -0.03 0.24 -0.04 1.89 2.07 2hpyB1 ILE 217 HG12 0.04 -0.09 0.08 -0.04 1.49 1.48 2hpyB1 ILE 217 HG13 -0.01 0.62 0.33 -0.04 1.21 2.11 2hpyB1 ILE 217 HG23 0.08 -0.03 -0.05 -0.04 0.93 0.89 2hpyB1 ILE 217 HD13 0.01 -0.05 -0.02 -0.04 0.88 0.78 2hpyB1 VAL 218 H 0.00 0.51 0.06 -0.55 8.24 8.25 2hpyB1 VAL 218 HA -0.04 -0.04 0.33 -0.75 4.13 3.63 2hpyB1 VAL 218 HB 0.02 0.16 0.06 -0.04 2.12 2.33 2hpyB1 VAL 218 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.81 2hpyB1 VAL 218 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 2hpyB1 ILE 219 H -0.03 0.42 -0.65 -0.55 8.25 7.44 2hpyB1 ILE 219 HA 0.03 -0.01 0.69 -0.75 4.18 4.14 2hpyB1 ILE 219 HB -0.23 0.12 0.18 -0.04 1.89 1.92 2hpyB1 ILE 219 HG12 -0.07 0.02 0.09 -0.04 1.49 1.48 2hpyB1 ILE 219 HG13 -0.09 0.03 0.01 -0.04 1.21 1.12 2hpyB1 ILE 219 HG23 -0.17 -0.03 -0.06 -0.04 0.93 0.63 2hpyB1 ILE 219 HD13 -0.29 -0.03 -0.17 -0.04 0.88 0.34 2hpyB1 PHE 220 H 0.05 0.75 0.27 -0.55 8.34 8.85 2hpyB1 PHE 220 HA 0.07 -0.01 0.40 -0.75 4.62 4.33 2hpyB1 PHE 220 HB2 0.02 0.16 0.27 -0.04 3.15 3.56 2hpyB1 PHE 220 HB3 0.06 -0.06 -0.03 -0.04 3.06 2.99 2hpyB1 PHE 220 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.23 2hpyB1 PHE 220 HE2 -0.06 -0.02 -0.00 -0.04 7.38 7.26 2hpyB1 PHE 220 HZ -0.03 -0.02 0.01 -0.04 7.32 7.24 2hpyB1 PHE 221 H 0.34 0.96 -0.16 -0.55 8.34 8.93 2hpyB1 PHE 221 HA 0.07 0.01 0.36 -0.75 4.62 4.31 2hpyB1 PHE 221 HB2 0.03 -0.03 -0.04 -0.04 3.15 3.07 2hpyB1 PHE 221 HB3 0.02 0.08 -0.03 -0.04 3.06 3.09 2hpyB1 PHE 221 HD2 -0.05 0.04 -0.18 -0.04 7.28 7.05 2hpyB1 PHE 221 HE2 -0.13 -0.00 -0.05 -0.04 7.38 7.15 2hpyB1 PHE 221 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20 2hpyB1 CYS 222 H 0.36 0.46 -0.09 -0.55 8.50 8.69 2hpyB1 CYS 222 HA 0.18 -0.07 0.41 -0.75 4.58 4.34 2hpyB1 CYS 222 HB2 0.11 -0.03 0.12 -0.04 2.97 3.13 2hpyB1 CYS 222 HB3 0.15 0.18 0.23 -0.04 2.97 3.49 2hpyB1 TYR 223 H 0.26 0.41 -0.82 -0.55 8.29 7.60 2hpyB1 TYR 223 HA 0.07 -0.01 0.43 -0.75 4.56 4.29 2hpyB1 TYR 223 HB2 0.07 -0.06 0.04 -0.04 3.06 3.08 2hpyB1 TYR 223 HB3 0.17 0.38 0.17 -0.04 2.98 3.65 2hpyB1 TYR 223 HD2 0.10 0.01 -0.04 -0.04 7.15 7.18 2hpyB1 TYR 223 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.80 2hpyB1 GLY 224 H -0.05 0.86 -0.12 -0.55 8.43 8.57 2hpyB1 GLY 224 HA2 -0.25 0.04 0.54 -0.51 4.01 3.83 2hpyB1 GLY 224 HA3 -0.21 -0.02 0.34 -0.51 4.01 3.61 2hpyB1 GLN 225 H -0.16 0.30 -0.05 -0.55 8.47 8.02 2hpyB1 GLN 225 HA -0.01 0.01 0.43 -0.75 4.36 4.03 2hpyB1 GLN 225 HB2 0.32 0.13 0.17 -0.04 2.15 2.72 2hpyB1 GLN 225 HB3 0.46 -0.02 0.07 -0.04 2.02 2.48 2hpyB1 GLN 225 HG2 -0.31 0.08 0.01 -0.04 2.40 2.13 2hpyB1 GLN 225 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 2hpyB1 GLN 225 HE21 -0.30 -0.02 -0.05 -0.04 6.97 6.56 2hpyB1 GLN 225 HE22 -0.81 0.04 -0.07 -0.04 7.69 6.81 2hpyB1 LEU 226 H 0.02 0.42 -0.25 -0.55 8.37 8.02 2hpyB1 LEU 226 HA -0.00 -0.04 0.52 -0.75 4.35 4.07 2hpyB1 LEU 226 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 2hpyB1 LEU 226 HB3 0.00 0.07 0.18 -0.04 1.64 1.84 2hpyB1 LEU 226 HG 0.03 -0.10 0.02 -0.04 1.64 1.55 2hpyB1 LEU 226 HD13 0.25 0.01 0.03 -0.04 0.93 1.18 2hpyB1 LEU 226 HD23 0.08 0.04 -0.11 -0.04 0.89 0.85 2hpyB1 VAL 227 H -0.06 0.30 -0.96 -0.55 8.24 6.96 2hpyB1 VAL 227 HA -0.18 0.13 0.64 -0.75 4.13 3.97 2hpyB1 VAL 227 HB -0.21 0.12 0.17 -0.04 2.12 2.15 2hpyB1 VAL 227 HG13 -0.01 -0.02 0.04 -0.04 0.97 0.93 2hpyB1 VAL 227 HG23 -0.10 -0.04 0.01 -0.04 0.95 0.77 2hpyB1 PHE 228 H 0.11 0.14 0.08 -0.55 8.34 8.12 2hpyB1 PHE 228 HA -0.04 0.06 0.51 -0.75 4.62 4.40 2hpyB1 PHE 228 HB2 -0.04 -0.04 0.11 -0.04 3.15 3.15 2hpyB1 PHE 228 HB3 -0.03 -0.00 0.16 -0.04 3.06 3.15 2hpyB1 PHE 228 HD2 -0.02 0.01 0.04 -0.04 7.28 7.27 2hpyB1 PHE 228 HE2 -0.01 -0.03 0.00 -0.04 7.38 7.30 2hpyB1 PHE 228 HZ -0.01 -0.04 -0.00 -0.04 7.32 7.23 2hpyB1 THR 229 H -0.02 0.07 -0.08 -0.55 8.28 7.70 2hpyB1 THR 229 HA -0.38 0.03 0.32 -0.75 4.39 3.60 2hpyB1 THR 229 HB -0.09 -0.32 0.19 -0.04 4.32 4.06 2hpyB1 THR 229 HG23 -0.11 0.03 0.03 -0.04 1.22 1.13 2hpyB1 VAL 230 H -0.08 0.02 0.06 -0.55 8.24 7.69 2hpyB1 VAL 230 HA -0.07 0.02 0.43 -0.75 4.13 3.75 2hpyB1 VAL 230 HB -0.04 -0.06 0.11 -0.04 2.12 2.10 2hpyB1 VAL 230 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 2hpyB1 VAL 230 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.90 2hpyB1 LYS 231 H -0.03 0.09 0.14 -0.55 8.42 8.07 2hpyB1 LYS 231 HA 0.00 0.30 0.82 -0.75 4.32 4.69 2hpyB1 LYS 231 HB2 0.00 -0.19 0.11 -0.04 1.87 1.74 2hpyB1 LYS 231 HB3 0.01 -0.08 0.21 -0.04 1.79 1.88 2hpyB1 LYS 231 HG2 -0.02 0.27 -0.04 -0.04 1.46 1.63 2hpyB1 LYS 231 HG3 -0.05 0.16 -0.18 -0.04 1.46 1.35 2hpyB1 LYS 231 HD2 0.00 -0.12 0.06 -0.04 1.69 1.59 2hpyB1 LYS 231 HD3 -0.03 0.09 0.06 -0.04 1.68 1.76 2hpyB1 LYS 231 HE2 -0.04 0.06 0.07 -0.04 2.99 3.04 2hpyB1 LYS 231 HE3 -0.01 -0.13 0.06 -0.04 2.99 2.87 2hpyB1 GLU 232 H 0.04 0.12 0.16 -0.55 8.60 8.37 2hpyB1 GLU 232 HA 0.04 0.11 0.46 -0.75 4.29 4.15 2hpyB1 GLU 232 HB2 0.04 -0.05 0.15 -0.04 2.09 2.19 2hpyB1 GLU 232 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 2hpyB1 GLU 232 HG2 0.09 0.03 0.03 -0.04 2.34 2.44 2hpyB1 GLU 232 HG3 0.07 -0.00 0.06 -0.04 2.34 2.43 2hpyB1 ALA 233 H 0.02 0.02 -0.05 -0.55 8.40 7.83 2hpyB1 ALA 233 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 2hpyB1 ALA 233 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 2hpyB1 ALA 234 H 0.01 0.18 0.19 -0.55 8.40 8.24 2hpyB1 ALA 234 HA -0.00 0.03 0.77 -0.75 4.34 4.39 2hpyB1 ALA 234 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2hpyB1 ALA 235 H -0.00 0.07 0.07 -0.55 8.40 8.00 2hpyB1 ALA 235 HA 0.00 0.03 0.42 -0.75 4.34 4.03 2hpyB1 ALA 235 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 2hpyB1 GLN 236 H 0.00 0.01 0.10 -0.55 8.47 8.04 2hpyB1 GLN 236 HA 0.00 0.11 0.38 -0.75 4.36 4.10 2hpyB1 GLN 236 HB2 0.00 -0.17 0.21 -0.04 2.15 2.15 2hpyB1 GLN 236 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 2hpyB1 GLN 236 HG2 0.00 0.00 0.04 -0.04 2.40 2.41 2hpyB1 GLN 236 HG3 0.00 -0.05 0.11 -0.04 2.39 2.41 2hpyB1 GLN 236 HE21 -0.00 0.05 -0.09 -0.04 6.97 6.89 2hpyB1 GLN 236 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.58 2hpyB1 GLN 237 H 0.00 0.08 0.11 -0.55 8.47 8.12 2hpyB1 GLN 237 HA 0.00 -0.01 0.37 -0.75 4.36 3.97 2hpyB1 GLN 237 HB2 0.00 -0.01 0.19 -0.04 2.15 2.30 2hpyB1 GLN 237 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 2hpyB1 GLN 237 HG2 0.00 0.03 0.07 -0.04 2.40 2.46 2hpyB1 GLN 237 HG3 0.00 0.04 0.10 -0.04 2.39 2.49 2hpyB1 GLN 237 HE21 0.00 0.00 0.05 -0.04 6.97 6.99 2hpyB1 GLN 237 HE22 0.00 0.05 0.05 -0.04 7.69 7.75 2hpyB1 GLN 238 H -0.00 0.11 0.19 -0.55 8.47 8.22 2hpyB1 GLN 238 HA -0.00 -0.14 0.17 -0.75 4.36 3.64 2hpyB1 GLN 238 HB2 -0.00 -0.13 -0.15 -0.04 2.15 1.83 2hpyB1 GLN 238 HB3 -0.00 0.54 0.47 -0.04 2.02 2.98 2hpyB1 GLN 238 HG2 -0.01 0.14 -0.14 -0.04 2.40 2.36 2hpyB1 GLN 238 HG3 -0.01 -0.58 -0.02 -0.04 2.39 1.74 2hpyB1 GLN 238 HE21 -0.00 0.07 -0.05 -0.04 6.97 6.94 2hpyB1 GLN 238 HE22 -0.00 0.05 -0.13 -0.04 7.69 7.56 2hpyB1 GLU 239 H -0.01 -0.43 0.15 -0.55 8.60 7.76 2hpyB1 GLU 239 HA -0.01 0.19 0.56 -0.75 4.29 4.28 2hpyB1 GLU 239 HB2 -0.01 0.07 -0.20 -0.04 2.09 1.91 2hpyB1 GLU 239 HB3 -0.02 0.00 -0.11 -0.04 1.99 1.83 2hpyB1 GLU 239 HG2 -0.02 0.11 0.04 -0.04 2.34 2.43 2hpyB1 GLU 239 HG3 -0.02 0.02 0.13 -0.04 2.34 2.42 2hpyB1 SER 240 H -0.01 -0.70 0.29 -0.55 8.46 7.50 2hpyB1 SER 240 HA -0.01 0.11 0.34 -0.75 4.49 4.17 2hpyB1 SER 240 HB2 -0.02 0.32 0.19 -0.04 3.95 4.40 2hpyB1 SER 240 HB3 -0.02 -0.03 -0.06 -0.04 3.93 3.77 2hpyB1 ALA 241 H -0.01 -0.27 0.18 -0.55 8.40 7.75 2hpyB1 ALA 241 HA -0.01 0.16 0.44 -0.75 4.34 4.18 2hpyB1 ALA 241 HB3 -0.01 0.08 0.31 -0.04 1.41 1.75 2hpyB1 THR 242 H -0.00 0.35 0.20 -0.55 8.28 8.27 2hpyB1 THR 242 HA -0.00 0.01 0.58 -0.75 4.39 4.23 2hpyB1 THR 242 HB -0.00 0.07 0.06 -0.04 4.32 4.41 2hpyB1 THR 242 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 2hpyB1 THR 243 H -0.00 0.07 -0.29 -0.55 8.28 7.50 2hpyB1 THR 243 HA -0.00 0.14 0.47 -0.75 4.39 4.24 2hpyB1 THR 243 HB -0.00 0.02 0.09 -0.04 4.32 4.38 2hpyB1 THR 243 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2hpyB1 GLN 244 H -0.01 0.12 -0.28 -0.55 8.47 7.75 2hpyB1 GLN 244 HA -0.01 0.18 0.57 -0.75 4.36 4.34 2hpyB1 GLN 244 HB2 -0.02 0.09 0.01 -0.04 2.15 2.20 2hpyB1 GLN 244 HB3 -0.01 -0.04 -0.08 -0.04 2.02 1.84 2hpyB1 GLN 244 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.32 2hpyB1 GLN 244 HG3 -0.03 0.10 -0.07 -0.04 2.39 2.35 2hpyB1 GLN 244 HE21 -0.02 -0.00 -0.26 -0.04 6.97 6.64 2hpyB1 GLN 244 HE22 -0.04 0.10 -0.16 -0.04 7.69 7.56 2hpyB1 LYS 245 H -0.01 0.22 -0.12 -0.55 8.42 7.95 2hpyB1 LYS 245 HA -0.01 0.20 0.51 -0.75 4.32 4.27 2hpyB1 LYS 245 HB2 -0.01 -0.19 -0.10 -0.04 1.87 1.53 2hpyB1 LYS 245 HB3 -0.00 -0.10 0.13 -0.04 1.79 1.78 2hpyB1 LYS 245 HG2 -0.00 0.24 -0.10 -0.04 1.46 1.56 2hpyB1 LYS 245 HG3 0.00 -0.00 -0.02 -0.04 1.46 1.40 2hpyB1 LYS 245 HD2 -0.00 -0.04 -0.33 -0.04 1.69 1.28 2hpyB1 LYS 245 HD3 -0.00 0.27 -0.17 -0.04 1.68 1.74 2hpyB1 LYS 245 HE2 -0.00 0.04 0.07 -0.04 2.99 3.05 2hpyB1 LYS 245 HE3 -0.01 -0.09 0.05 -0.04 2.99 2.91 2hpyB1 ALA 246 H -0.00 0.17 -0.40 -0.55 8.40 7.63 2hpyB1 ALA 246 HA 0.01 0.14 0.64 -0.75 4.34 4.38 2hpyB1 ALA 246 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2hpyB1 GLU 247 H -0.00 0.24 -0.35 -0.55 8.60 7.95 2hpyB1 GLU 247 HA 0.00 0.04 0.63 -0.75 4.29 4.21 2hpyB1 GLU 247 HB2 -0.01 0.15 0.16 -0.04 2.09 2.35 2hpyB1 GLU 247 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 2hpyB1 GLU 247 HG2 -0.00 0.13 0.10 -0.04 2.34 2.52 2hpyB1 GLU 247 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 2hpyB1 LYS 248 H 0.00 0.19 -0.40 -0.55 8.42 7.66 2hpyB1 LYS 248 HA 0.01 0.10 0.47 -0.75 4.32 4.14 2hpyB1 LYS 248 HB2 0.00 0.11 0.02 -0.04 1.87 1.97 2hpyB1 LYS 248 HB3 0.00 0.14 0.12 -0.04 1.79 2.01 2hpyB1 LYS 248 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 2hpyB1 LYS 248 HG3 -0.01 0.21 0.27 -0.04 1.46 1.90 2hpyB1 LYS 248 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 2hpyB1 LYS 248 HD3 -0.02 0.07 0.05 -0.04 1.68 1.75 2hpyB1 LYS 248 HE2 -0.03 -0.12 -0.15 -0.04 2.99 2.66 2hpyB1 LYS 248 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 2hpyB1 GLU 249 H 0.01 0.19 -0.82 -0.55 8.60 7.44 2hpyB1 GLU 249 HA 0.02 0.21 0.82 -0.75 4.29 4.59 2hpyB1 GLU 249 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 2hpyB1 GLU 249 HB3 0.02 0.09 0.04 -0.04 1.99 2.09 2hpyB1 GLU 249 HG2 0.02 0.11 0.15 -0.04 2.34 2.58 2hpyB1 GLU 249 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 2hpyB1 VAL 250 H 0.02 0.22 -0.05 -0.55 8.24 7.88 2hpyB1 VAL 250 HA 0.04 0.10 0.59 -0.75 4.13 4.11 2hpyB1 VAL 250 HB 0.01 0.15 0.14 -0.04 2.12 2.38 2hpyB1 VAL 250 HG13 0.01 -0.03 0.08 -0.04 0.97 0.99 2hpyB1 VAL 250 HG23 0.02 0.03 0.17 -0.04 0.95 1.13 2hpyB1 THR 251 H 0.02 0.25 -0.37 -0.55 8.28 7.64 2hpyB1 THR 251 HA 0.03 0.04 0.51 -0.75 4.39 4.21 2hpyB1 THR 251 HB 0.03 0.12 0.04 -0.04 4.32 4.46 2hpyB1 THR 251 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 2hpyB1 ARG 252 H 0.03 0.35 -0.25 -0.55 8.46 8.04 2hpyB1 ARG 252 HA 0.05 0.04 0.36 -0.75 4.34 4.03 2hpyB1 ARG 252 HB2 0.03 0.01 0.14 -0.04 1.90 2.04 2hpyB1 ARG 252 HB3 0.03 -0.06 0.16 -0.04 1.80 1.89 2hpyB1 ARG 252 HG2 0.04 -0.07 0.11 -0.04 1.67 1.70 2hpyB1 ARG 252 HG3 0.03 0.65 0.32 -0.04 1.67 2.62 2hpyB1 ARG 252 HD2 0.02 0.17 0.14 -0.04 3.22 3.52 2hpyB1 ARG 252 HD3 0.02 -0.10 0.10 -0.04 3.22 3.20 2hpyB1 MET 253 H 0.04 0.07 -1.13 -0.55 8.47 6.90 2hpyB1 MET 253 HA 0.04 0.11 0.66 -0.75 4.52 4.57 2hpyB1 MET 253 HB2 0.06 0.21 0.10 -0.04 2.15 2.47 2hpyB1 MET 253 HB3 0.04 0.08 0.13 -0.04 2.03 2.25 2hpyB1 MET 253 HG2 0.05 -0.06 -0.27 -0.04 2.63 2.31 2hpyB1 MET 253 HG3 0.07 -0.05 -0.08 -0.04 2.56 2.46 2hpyB1 MET 253 HE3 0.08 -0.03 -0.06 -0.04 2.10 2.04 2hpyB1 VAL 254 H 0.02 0.47 0.06 -0.55 8.24 8.25 2hpyB1 VAL 254 HA -0.00 -0.03 0.34 -0.75 4.13 3.69 2hpyB1 VAL 254 HB 0.02 0.11 0.18 -0.04 2.12 2.39 2hpyB1 VAL 254 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 2hpyB1 VAL 254 HG23 -0.01 0.06 0.10 -0.04 0.95 1.06 2hpyB1 ILE 255 H 0.02 0.50 -0.30 -0.55 8.25 7.93 2hpyB1 ILE 255 HA -0.06 0.02 0.32 -0.75 4.18 3.71 2hpyB1 ILE 255 HB 0.03 0.06 0.00 -0.04 1.89 1.93 2hpyB1 ILE 255 HG12 -0.05 -0.02 0.00 -0.04 1.49 1.38 2hpyB1 ILE 255 HG13 0.09 0.08 -0.01 -0.04 1.21 1.33 2hpyB1 ILE 255 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 2hpyB1 ILE 255 HD13 0.19 0.01 -0.05 -0.04 0.88 0.98 2hpyB1 ILE 256 H 0.01 0.29 -0.25 -0.55 8.25 7.75 2hpyB1 ILE 256 HA 0.00 -0.04 0.41 -0.75 4.18 3.80 2hpyB1 ILE 256 HB 0.03 0.19 0.21 -0.04 1.89 2.28 2hpyB1 ILE 256 HG12 0.02 0.17 0.14 -0.04 1.49 1.79 2hpyB1 ILE 256 HG13 0.03 -0.00 0.09 -0.04 1.21 1.29 2hpyB1 ILE 256 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.78 2hpyB1 ILE 256 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 2hpyB1 MET 257 H 0.03 0.60 -0.14 -0.55 8.47 8.41 2hpyB1 MET 257 HA 0.11 -0.01 0.31 -0.75 4.52 4.17 2hpyB1 MET 257 HB2 0.02 0.14 0.08 -0.04 2.15 2.35 2hpyB1 MET 257 HB3 0.08 -0.04 -0.02 -0.04 2.03 2.01 2hpyB1 MET 257 HG2 0.07 -0.04 -0.02 -0.04 2.63 2.60 2hpyB1 MET 257 HG3 0.03 0.06 -0.29 -0.04 2.56 2.32 2hpyB1 MET 257 HE3 0.04 0.02 0.03 -0.04 2.10 2.14 2hpyB1 VAL 258 H -0.02 0.57 -0.28 -0.55 8.24 7.96 2hpyB1 VAL 258 HA -0.02 -0.01 0.38 -0.75 4.13 3.73 2hpyB1 VAL 258 HB -0.12 0.23 0.19 -0.04 2.12 2.39 2hpyB1 VAL 258 HG13 -0.24 -0.03 -0.07 -0.04 0.97 0.58 2hpyB1 VAL 258 HG23 -0.12 0.05 0.05 -0.04 0.95 0.88 2hpyB1 ILE 259 H -0.03 0.56 0.01 -0.55 8.25 8.24 2hpyB1 ILE 259 HA -0.01 -0.02 0.42 -0.75 4.18 3.82 2hpyB1 ILE 259 HB -0.01 0.13 0.20 -0.04 1.89 2.17 2hpyB1 ILE 259 HG12 -0.04 0.26 0.04 -0.04 1.49 1.72 2hpyB1 ILE 259 HG13 -0.01 -0.05 -0.00 -0.04 1.21 1.10 2hpyB1 ILE 259 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 2hpyB1 ILE 259 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.78 2hpyB1 ALA 260 H -0.03 0.67 -0.11 -0.55 8.40 8.38 2hpyB1 ALA 260 HA -0.24 -0.06 0.22 -0.75 4.34 3.50 2hpyB1 ALA 260 HB3 -0.37 0.04 0.07 -0.04 1.41 1.11 2hpyB1 PHE 261 H 0.13 0.41 -1.37 -0.55 8.34 6.96 2hpyB1 PHE 261 HA 0.26 0.09 0.89 -0.75 4.62 5.11 2hpyB1 PHE 261 HB2 0.08 0.06 0.07 -0.04 3.15 3.33 2hpyB1 PHE 261 HB3 0.00 0.17 0.27 -0.04 3.06 3.47 2hpyB1 PHE 261 HD2 0.09 0.00 -0.13 -0.04 7.28 7.20 2hpyB1 PHE 261 HE2 -0.29 -0.01 -0.10 -0.04 7.38 6.95 2hpyB1 PHE 261 HZ -0.75 0.05 -0.01 -0.04 7.32 6.56 2hpyB1 LEU 262 H 0.21 0.64 0.30 -0.55 8.37 8.97 2hpyB1 LEU 262 HA 0.27 -0.12 0.48 -0.75 4.35 4.22 2hpyB1 LEU 262 HB2 0.07 0.08 0.22 -0.04 1.64 1.98 2hpyB1 LEU 262 HB3 0.12 -0.07 0.27 -0.04 1.64 1.92 2hpyB1 LEU 262 HG 0.08 0.12 0.13 -0.04 1.64 1.93 2hpyB1 LEU 262 HD13 -0.15 -0.01 0.00 -0.04 0.93 0.74 2hpyB1 LEU 262 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 2hpyB1 ILE 263 H 0.03 -0.02 -0.96 -0.55 8.25 6.76 2hpyB1 ILE 263 HA 0.08 0.11 0.75 -0.75 4.18 4.37 2hpyB1 ILE 263 HB -0.03 0.10 -0.21 -0.04 1.89 1.71 2hpyB1 ILE 263 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 2hpyB1 ILE 263 HG13 0.04 0.12 -0.23 -0.04 1.21 1.11 2hpyB1 ILE 263 HG23 0.13 -0.01 -0.26 -0.04 0.93 0.75 2hpyB1 ILE 263 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 2hpyB1 CYS 264 H -0.11 0.09 0.01 -0.55 8.50 7.94 2hpyB1 CYS 264 HA -0.47 0.09 0.58 -0.75 4.58 4.03 2hpyB1 CYS 264 HB2 -0.47 0.19 0.22 -0.04 2.97 2.87 2hpyB1 CYS 264 HB3 -0.51 0.08 0.29 -0.04 2.97 2.79 2hpyB1 TRP 265 H 0.03 0.06 0.09 -0.55 7.97 7.60 2hpyB1 TRP 265 HA 0.00 0.27 1.17 -0.75 4.62 5.30 2hpyB1 TRP 265 HB2 -0.14 0.01 0.04 -0.04 3.23 3.10 2hpyB1 TRP 265 HB3 0.00 -0.05 -0.01 -0.04 3.23 3.13 2hpyB1 TRP 265 HD1 -1.31 0.20 0.13 -0.04 7.22 6.19 2hpyB1 TRP 265 HE1 -0.51 0.01 0.06 -0.04 10.20 9.72 2hpyB1 TRP 265 HE3 -0.15 -0.11 0.02 -0.04 7.59 7.31 2hpyB1 TRP 265 HZ2 -0.13 -0.03 0.04 -0.04 7.44 7.28 2hpyB1 TRP 265 HZ3 -0.30 -0.03 -0.03 -0.04 7.13 6.74 2hpyB1 TRP 265 HH2 -0.13 0.02 -0.02 -0.04 7.19 7.01 2hpyB1 LEU 266 H 0.25 0.13 0.02 -0.55 8.37 8.21 2hpyB1 LEU 266 HA 0.21 0.01 0.38 -0.75 4.35 4.19 2hpyB1 LEU 266 HB2 0.15 0.14 0.05 -0.04 1.64 1.94 2hpyB1 LEU 266 HB3 0.12 0.02 -0.07 -0.04 1.64 1.67 2hpyB1 LEU 266 HG 0.18 -0.01 0.03 -0.04 1.64 1.80 2hpyB1 LEU 266 HD13 0.40 -0.02 0.00 -0.04 0.93 1.27 2hpyB1 LEU 266 HD23 0.16 0.03 0.08 -0.04 0.89 1.11 2hpyB1 PRO 267 HA 0.06 0.04 0.36 -0.51 4.44 4.39 2hpyB1 PRO 267 HB2 0.05 0.01 -0.05 -0.04 2.28 2.24 2hpyB1 PRO 267 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2hpyB1 PRO 267 HG2 0.14 0.09 -0.31 -0.04 2.03 1.91 2hpyB1 PRO 267 HG3 0.18 0.36 -0.10 -0.04 2.03 2.44 2hpyB1 PRO 267 HD2 0.12 -0.24 -0.62 -0.04 3.68 2.91 2hpyB1 PRO 267 HD3 0.10 0.18 -0.12 -0.04 3.65 3.77 2hpyB1 TYR 268 H 0.24 0.49 -0.57 -0.55 8.29 7.89 2hpyB1 TYR 268 HA 0.04 0.05 0.66 -0.75 4.56 4.55 2hpyB1 TYR 268 HB2 0.01 0.19 -0.06 -0.04 3.06 3.15 2hpyB1 TYR 268 HB3 0.11 0.13 0.19 -0.04 2.98 3.36 2hpyB1 TYR 268 HD2 0.16 -0.00 -0.26 -0.04 7.15 7.00 2hpyB1 TYR 268 HE2 0.23 -0.01 -0.08 -0.04 6.85 6.95 2hpyB1 ALA 269 H 0.33 0.82 0.17 -0.55 8.40 9.17 2hpyB1 ALA 269 HA 0.08 0.02 0.36 -0.75 4.34 4.05 2hpyB1 ALA 269 HB3 -0.10 0.00 0.01 -0.04 1.41 1.28 2hpyB1 GLY 270 H 0.03 0.70 -0.31 -0.55 8.43 8.31 2hpyB1 GLY 270 HA2 0.03 0.03 0.39 -0.51 4.01 3.94 2hpyB1 GLY 270 HA3 0.04 0.09 0.22 -0.51 4.01 3.86 2hpyB1 VAL 271 H -0.05 0.30 -0.21 -0.55 8.24 7.73 2hpyB1 VAL 271 HA -0.02 -0.00 0.35 -0.75 4.13 3.71 2hpyB1 VAL 271 HB -0.30 0.11 0.22 -0.04 2.12 2.11 2hpyB1 VAL 271 HG13 -0.74 -0.03 -0.19 -0.04 0.97 -0.03 2hpyB1 VAL 271 HG23 -0.09 0.08 0.17 -0.04 0.95 1.07 2hpyB1 ALA 272 H -0.33 0.77 -0.14 -0.55 8.40 8.16 2hpyB1 ALA 272 HA -0.32 -0.02 0.37 -0.75 4.34 3.61 2hpyB1 ALA 272 HB3 -0.61 0.02 0.01 -0.04 1.41 0.78 2hpyB1 PHE 273 H 0.07 0.47 -0.35 -0.55 8.34 7.98 2hpyB1 PHE 273 HA 0.13 0.03 0.57 -0.75 4.62 4.60 2hpyB1 PHE 273 HB2 -0.40 0.05 0.12 -0.04 3.15 2.87 2hpyB1 PHE 273 HB3 -0.12 0.14 0.17 -0.04 3.06 3.22 2hpyB1 PHE 273 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.22 2hpyB1 PHE 273 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.34 2hpyB1 PHE 273 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26 2hpyB1 TYR 274 H 0.14 0.49 -0.13 -0.55 8.29 8.23 2hpyB1 TYR 274 HA -0.16 0.05 0.51 -0.75 4.56 4.21 2hpyB1 TYR 274 HB2 0.02 -0.01 0.05 -0.04 3.06 3.08 2hpyB1 TYR 274 HB3 0.07 0.12 0.13 -0.04 2.98 3.26 2hpyB1 TYR 274 HD2 0.04 0.02 -0.11 -0.04 7.15 7.06 2hpyB1 TYR 274 HE2 -0.41 -0.03 -0.08 -0.04 6.85 6.29 2hpyB1 ILE 275 H -0.08 0.49 -0.13 -0.55 8.25 7.97 2hpyB1 ILE 275 HA -0.45 0.08 0.34 -0.75 4.18 3.39 2hpyB1 ILE 275 HB -0.24 0.06 0.03 -0.04 1.89 1.69 2hpyB1 ILE 275 HG12 -0.47 -0.02 -0.04 -0.04 1.49 0.92 2hpyB1 ILE 275 HG13 0.03 0.09 -0.01 -0.04 1.21 1.28 2hpyB1 ILE 275 HG23 -0.52 -0.00 -0.29 -0.04 0.93 0.08 2hpyB1 ILE 275 HD13 0.17 -0.03 -0.08 -0.04 0.88 0.89 2hpyB1 PHE 276 H -0.10 0.27 -0.49 -0.55 8.34 7.46 2hpyB1 PHE 276 HA -0.20 0.20 0.39 -0.75 4.62 4.25 2hpyB1 PHE 276 HB2 -0.26 0.13 0.12 -0.04 3.15 3.09 2hpyB1 PHE 276 HB3 -0.18 0.02 0.09 -0.04 3.06 2.95 2hpyB1 PHE 276 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.21 2hpyB1 PHE 276 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 2hpyB1 PHE 276 HZ 0.03 0.00 0.03 -0.04 7.32 7.34 2hpyB1 THR 277 H -0.22 0.40 -0.15 -0.55 8.28 7.76 2hpyB1 THR 277 HA -0.33 0.02 0.42 -0.75 4.39 3.76 2hpyB1 THR 277 HB -0.35 -0.07 0.13 -0.04 4.32 3.99 2hpyB1 THR 277 HG23 -0.53 0.01 0.07 -0.04 1.22 0.72 2hpyB1 HIS 278 H -0.27 0.18 -1.26 -0.55 8.41 6.51 2hpyB1 HIS 278 HA -0.25 0.09 0.60 -0.75 4.63 4.32 2hpyB1 HIS 278 HB2 -0.75 0.10 0.12 -0.04 3.26 2.70 2hpyB1 HIS 278 HB3 -0.30 -0.20 0.16 -0.04 3.20 2.81 2hpyB1 HIS 278 HD2 -0.09 -0.09 0.00 -0.04 6.97 6.75 2hpyB1 HIS 278 HE1 -0.15 -0.05 -0.05 -0.04 7.75 7.46 2hpyB1 GLN 279 H -0.24 0.22 -0.09 -0.55 8.47 7.81 2hpyB1 GLN 279 HA -0.18 0.16 0.52 -0.75 4.36 4.10 2hpyB1 GLN 279 HB2 -0.17 -0.14 0.22 -0.04 2.15 2.02 2hpyB1 GLN 279 HB3 -0.13 0.18 0.29 -0.04 2.02 2.32 2hpyB1 GLN 279 HG2 -0.19 0.19 0.15 -0.04 2.40 2.51 2hpyB1 GLN 279 HG3 -0.35 0.23 0.21 -0.04 2.39 2.43 2hpyB1 GLN 279 HE21 -0.48 -0.17 -0.03 -0.04 6.97 6.24 2hpyB1 GLN 279 HE22 -0.65 0.25 0.08 -0.04 7.69 7.33 2hpyB1 GLY 280 H 0.02 0.44 0.26 -0.55 8.43 8.61 2hpyB1 GLY 280 HA2 0.29 -0.02 0.39 -0.51 4.01 4.16 2hpyB1 GLY 280 HA3 0.11 0.04 0.43 -0.51 4.01 4.08 2hpyB1 SER 281 H 0.08 0.21 0.05 -0.55 8.46 8.25 2hpyB1 SER 281 HA 0.16 0.02 0.31 -0.75 4.49 4.22 2hpyB1 SER 281 HB2 0.10 0.02 0.12 -0.04 3.95 4.15 2hpyB1 SER 281 HB3 0.00 0.12 0.08 -0.04 3.93 4.10 2hpyB1 ASP 282 H 0.19 0.11 0.09 -0.55 8.40 8.24 2hpyB1 ASP 282 HA 0.19 0.24 0.78 -0.75 4.63 5.08 2hpyB1 ASP 282 HB2 0.09 -0.01 0.11 -0.04 2.71 2.85 2hpyB1 ASP 282 HB3 0.08 -0.04 0.25 -0.04 2.70 2.95 2hpyB1 PHE 283 H 0.52 0.39 -0.03 -0.55 8.34 8.66 2hpyB1 PHE 283 HA -0.02 0.11 0.87 -0.75 4.62 4.83 2hpyB1 PHE 283 HB2 0.58 -0.03 0.03 -0.04 3.15 3.69 2hpyB1 PHE 283 HB3 0.22 0.00 -0.11 -0.04 3.06 3.13 2hpyB1 PHE 283 HD2 0.39 -0.05 -0.29 -0.04 7.28 7.28 2hpyB1 PHE 283 HE2 0.47 0.01 -0.11 -0.04 7.38 7.71 2hpyB1 PHE 283 HZ 0.48 -0.01 -0.08 -0.04 7.32 7.66 2hpyB1 GLY 284 H 0.17 0.05 0.18 -0.55 8.43 8.29 2hpyB1 GLY 284 HA2 0.02 0.45 0.92 -0.51 4.01 4.89 2hpyB1 GLY 284 HA3 0.09 -0.01 0.38 -0.51 4.01 3.95 2hpyB1 PRO 285 HA 0.12 0.04 0.48 -0.51 4.44 4.58 2hpyB1 PRO 285 HB2 -0.01 -0.07 -0.21 -0.04 2.28 1.95 2hpyB1 PRO 285 HB3 0.03 0.19 0.01 -0.04 2.02 2.22 2hpyB1 PRO 285 HG2 0.03 -0.11 0.13 -0.04 2.03 2.05 2hpyB1 PRO 285 HG3 0.04 0.20 0.11 -0.04 2.03 2.34 2hpyB1 PRO 285 HD2 0.11 0.06 0.31 -0.04 3.68 4.13 2hpyB1 PRO 285 HD3 0.12 0.46 0.29 -0.04 3.65 4.48 2hpyB1 ILE 286 H 0.08 0.22 -0.11 -0.55 8.25 7.89 2hpyB1 ILE 286 HA 0.01 0.02 0.40 -0.75 4.18 3.85 2hpyB1 ILE 286 HB 0.06 0.02 0.04 -0.04 1.89 1.98 2hpyB1 ILE 286 HG12 -0.01 0.02 0.08 -0.04 1.49 1.54 2hpyB1 ILE 286 HG13 -0.01 0.05 0.06 -0.04 1.21 1.26 2hpyB1 ILE 286 HG23 0.02 0.01 -0.04 -0.04 0.93 0.89 2hpyB1 ILE 286 HD13 -0.12 -0.01 0.01 -0.04 0.88 0.73 2hpyB1 PHE 287 H 0.29 0.20 -0.49 -0.55 8.34 7.79 2hpyB1 PHE 287 HA 0.07 0.05 0.41 -0.75 4.62 4.40 2hpyB1 PHE 287 HB2 0.15 -0.17 0.18 -0.04 3.15 3.27 2hpyB1 PHE 287 HB3 0.24 0.29 0.20 -0.04 3.06 3.75 2hpyB1 PHE 287 HD2 0.30 -0.00 0.04 -0.04 7.28 7.58 2hpyB1 PHE 287 HE2 0.10 0.02 -0.03 -0.04 7.38 7.42 2hpyB1 PHE 287 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 2hpyB1 MET 288 H 0.19 0.24 -0.04 -0.55 8.47 8.31 2hpyB1 MET 288 HA -0.12 0.20 0.65 -0.75 4.52 4.50 2hpyB1 MET 288 HB2 0.01 0.06 0.02 -0.04 2.15 2.20 2hpyB1 MET 288 HB3 0.19 -0.09 0.11 -0.04 2.03 2.20 2hpyB1 MET 288 HG2 0.29 0.01 -0.02 -0.04 2.63 2.87 2hpyB1 MET 288 HG3 0.23 -0.04 -0.05 -0.04 2.56 2.66 2hpyB1 MET 288 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 2hpyB1 THR 289 H 0.10 0.31 -0.20 -0.55 8.28 7.94 2hpyB1 THR 289 HA 0.22 0.03 0.48 -0.75 4.39 4.36 2hpyB1 THR 289 HB -0.03 0.06 0.14 -0.04 4.32 4.45 2hpyB1 THR 289 HG23 -0.16 -0.00 -0.02 -0.04 1.22 0.99 2hpyB1 ILE 290 H 0.06 0.37 -0.01 -0.55 8.25 8.12 2hpyB1 ILE 290 HA 0.03 0.00 0.33 -0.75 4.18 3.79 2hpyB1 ILE 290 HB 0.03 0.13 0.10 -0.04 1.89 2.12 2hpyB1 ILE 290 HG12 0.04 0.46 0.23 -0.04 1.49 2.19 2hpyB1 ILE 290 HG13 0.01 -0.02 0.07 -0.04 1.21 1.22 2hpyB1 ILE 290 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2hpyB1 ILE 290 HD13 -0.06 -0.06 0.02 -0.04 0.88 0.74 2hpyB1 PRO 291 HA 0.12 0.06 0.38 -0.51 4.44 4.49 2hpyB1 PRO 291 HB2 0.16 -0.03 -0.17 -0.04 2.28 2.20 2hpyB1 PRO 291 HB3 0.06 0.08 0.01 -0.04 2.02 2.13 2hpyB1 PRO 291 HG2 0.10 0.05 -0.01 -0.04 2.03 2.13 2hpyB1 PRO 291 HG3 -0.05 0.10 0.14 -0.04 2.03 2.18 2hpyB1 PRO 291 HD2 0.08 -0.07 -0.23 -0.04 3.68 3.41 2hpyB1 PRO 291 HD3 0.06 0.14 0.15 -0.04 3.65 3.95 2hpyB1 ALA 292 H 0.21 0.25 -0.64 -0.55 8.40 7.67 2hpyB1 ALA 292 HA 0.08 0.06 0.49 -0.75 4.34 4.22 2hpyB1 ALA 292 HB3 0.25 -0.00 0.10 -0.04 1.41 1.72 2hpyB1 PHE 293 H 0.36 0.81 0.18 -0.55 8.34 9.14 2hpyB1 PHE 293 HA -0.01 0.01 0.37 -0.75 4.62 4.24 2hpyB1 PHE 293 HB2 -0.05 0.12 0.09 -0.04 3.15 3.28 2hpyB1 PHE 293 HB3 -0.05 -0.02 -0.06 -0.04 3.06 2.89 2hpyB1 PHE 293 HD2 0.19 0.05 0.04 -0.04 7.28 7.53 2hpyB1 PHE 293 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.25 2hpyB1 PHE 293 HZ -0.04 0.03 -0.12 -0.04 7.32 7.15 2hpyB1 PHE 294 H 0.22 0.47 -0.42 -0.55 8.34 8.05 2hpyB1 PHE 294 HA -0.00 -0.00 0.46 -0.75 4.62 4.32 2hpyB1 PHE 294 HB2 -0.05 -0.02 0.07 -0.04 3.15 3.11 2hpyB1 PHE 294 HB3 -0.07 0.13 0.08 -0.04 3.06 3.17 2hpyB1 PHE 294 HD2 -0.09 0.02 -0.01 -0.04 7.28 7.15 2hpyB1 PHE 294 HE2 -0.07 0.29 0.01 -0.04 7.38 7.57 2hpyB1 PHE 294 HZ -0.07 -0.04 -0.09 -0.04 7.32 7.08 2hpyB1 ALA 295 H -0.16 0.41 -0.18 -0.55 8.40 7.92 2hpyB1 ALA 295 HA -0.86 0.06 0.55 -0.75 4.34 3.33 2hpyB1 ALA 295 HB3 -1.11 0.03 0.25 -0.04 1.41 0.55 2hpyB1 LYS 296 H -0.22 0.34 -0.75 -0.55 8.42 7.23 2hpyB1 LYS 296 HA -0.06 0.05 0.44 -0.75 4.32 4.00 2hpyB1 LYS 296 HB2 -0.16 0.21 0.05 -0.04 1.87 1.94 2hpyB1 LYS 296 HB3 -0.51 -0.09 0.12 -0.04 1.79 1.26 2hpyB1 LYS 296 HG2 -0.29 -0.02 -0.03 -0.04 1.46 1.08 2hpyB1 LYS 296 HG3 -0.32 0.14 0.04 -0.04 1.46 1.28 2hpyB1 LYS 296 HD2 -0.81 -0.03 0.03 -0.04 1.69 0.85 2hpyB1 LYS 296 HD3 -0.86 -0.04 0.01 -0.04 1.68 0.75 2hpyB1 LYS 296 HE2 -1.11 -0.06 -0.06 -0.04 2.99 1.71 2hpyB1 LYS 296 HE3 -0.68 -0.03 -0.03 -0.04 2.99 2.21 2hpyB1 THR 297 H -0.26 0.63 -0.29 -0.55 8.28 7.81 2hpyB1 THR 297 HA 0.00 0.06 0.53 -0.75 4.39 4.23 2hpyB1 THR 297 HB 0.02 -0.12 0.11 -0.04 4.32 4.29 2hpyB1 THR 297 HG23 0.01 0.02 0.06 -0.04 1.22 1.28 2hpyB1 SER 298 H -0.09 0.48 -0.40 -0.55 8.46 7.90 2hpyB1 SER 298 HA 0.26 0.02 0.35 -0.75 4.49 4.37 2hpyB1 SER 298 HB2 0.33 -0.06 0.08 -0.04 3.95 4.26 2hpyB1 SER 298 HB3 0.04 0.24 0.25 -0.04 3.93 4.42 2hpyB1 ALA 299 H 0.03 0.35 -0.60 -0.55 8.40 7.63 2hpyB1 ALA 299 HA -0.14 0.06 0.42 -0.75 4.34 3.93 2hpyB1 ALA 299 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 2hpyB1 VAL 300 H -0.20 0.40 -0.42 -0.55 8.24 7.47 2hpyB1 VAL 300 HA -0.06 0.14 0.88 -0.75 4.13 4.34 2hpyB1 VAL 300 HB 0.02 0.06 0.04 -0.04 2.12 2.20 2hpyB1 VAL 300 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.88 2hpyB1 VAL 300 HG23 -0.00 -0.02 -0.20 -0.04 0.95 0.69 2hpyB1 TYR 301 H -0.10 0.41 0.14 -0.55 8.29 8.19 2hpyB1 TYR 301 HA 0.02 0.03 0.29 -0.75 4.56 4.14 2hpyB1 TYR 301 HB2 0.02 -0.02 0.14 -0.04 3.06 3.15 2hpyB1 TYR 301 HB3 -0.02 0.01 0.08 -0.04 2.98 3.01 2hpyB1 TYR 301 HD2 -0.03 -0.07 -0.39 -0.04 7.15 6.63 2hpyB1 TYR 301 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.76 2hpyB1 ASN 302 H -0.25 0.13 -0.77 -0.55 8.53 7.09 2hpyB1 ASN 302 HA 0.08 0.15 0.80 -0.75 4.76 5.03 2hpyB1 ASN 302 HB2 -0.18 0.07 0.01 -0.04 2.88 2.75 2hpyB1 ASN 302 HB3 -0.10 -0.05 -0.09 -0.04 2.79 2.51 2hpyB1 ASN 302 HD21 -0.08 0.03 -0.04 -0.04 7.03 6.90 2hpyB1 ASN 302 HD22 -0.20 0.02 -0.03 -0.04 7.74 7.49 2hpyB1 PRO 303 HA 0.12 0.03 0.37 -0.51 4.44 4.45 2hpyB1 PRO 303 HB2 0.05 0.05 -0.00 -0.04 2.28 2.34 2hpyB1 PRO 303 HB3 0.09 0.06 -0.01 -0.04 2.02 2.12 2hpyB1 PRO 303 HG2 -0.00 0.09 0.01 -0.04 2.03 2.08 2hpyB1 PRO 303 HG3 -0.01 0.04 0.02 -0.04 2.03 2.03 2hpyB1 PRO 303 HD2 -0.05 0.32 0.10 -0.04 3.68 4.01 2hpyB1 PRO 303 HD3 -0.10 0.07 0.03 -0.04 3.65 3.62 2hpyB1 VAL 304 H 0.06 0.36 -0.32 -0.55 8.24 7.80 2hpyB1 VAL 304 HA 0.08 0.05 0.19 -0.75 4.13 3.69 2hpyB1 VAL 304 HB 0.10 0.03 -0.09 -0.04 2.12 2.12 2hpyB1 VAL 304 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.83 2hpyB1 VAL 304 HG23 0.06 0.06 -0.05 -0.04 0.95 0.99 2hpyB1 ILE 305 H 0.12 0.26 -0.48 -0.55 8.25 7.59 2hpyB1 ILE 305 HA 0.10 0.03 0.35 -0.75 4.18 3.89 2hpyB1 ILE 305 HB 0.12 0.16 0.24 -0.04 1.89 2.36 2hpyB1 ILE 305 HG12 0.10 -0.08 0.01 -0.04 1.49 1.48 2hpyB1 ILE 305 HG13 0.17 0.26 0.16 -0.04 1.21 1.76 2hpyB1 ILE 305 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.81 2hpyB1 ILE 305 HD13 0.18 -0.05 0.00 -0.04 0.88 0.97 2hpyB1 TYR 306 H 0.18 0.49 -0.01 -0.55 8.29 8.40 2hpyB1 TYR 306 HA -0.00 -0.04 0.25 -0.75 4.56 4.01 2hpyB1 TYR 306 HB2 -0.08 -0.01 0.06 -0.04 3.06 2.98 2hpyB1 TYR 306 HB3 -0.10 0.15 0.05 -0.04 2.98 3.04 2hpyB1 TYR 306 HD2 -0.31 0.02 -0.05 -0.04 7.15 6.77 2hpyB1 TYR 306 HE2 -0.60 -0.02 -0.10 -0.04 6.85 6.08 2hpyB1 ILE 307 H 0.15 0.56 -0.67 -0.55 8.25 7.74 2hpyB1 ILE 307 HA 0.16 -0.00 0.59 -0.75 4.18 4.18 2hpyB1 ILE 307 HB 0.10 0.09 -0.03 -0.04 1.89 2.00 2hpyB1 ILE 307 HG12 0.47 -0.09 -0.11 -0.04 1.49 1.73 2hpyB1 ILE 307 HG13 0.21 0.38 -0.05 -0.04 1.21 1.71 2hpyB1 ILE 307 HG23 0.02 -0.03 0.07 -0.04 0.93 0.95 2hpyB1 ILE 307 HD13 0.14 -0.03 -0.16 -0.04 0.88 0.78 2hpyB1 MET 308 H 0.08 0.63 -0.07 -0.55 8.47 8.56 2hpyB1 MET 308 HA 0.03 0.13 0.92 -0.75 4.52 4.85 2hpyB1 MET 308 HB2 0.06 0.10 0.13 -0.04 2.15 2.39 2hpyB1 MET 308 HB3 0.04 -0.10 0.06 -0.04 2.03 1.99 2hpyB1 MET 308 HG2 0.04 0.01 -0.30 -0.04 2.63 2.35 2hpyB1 MET 308 HG3 0.06 0.24 -0.04 -0.04 2.56 2.78 2hpyB1 MET 308 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.02 2hpyB1 MET 309 H 0.08 0.34 0.05 -0.55 8.47 8.40 2hpyB1 MET 309 HA 0.04 0.20 0.83 -0.75 4.52 4.84 2hpyB1 MET 309 HB2 0.09 -0.05 -0.05 -0.04 2.15 2.10 2hpyB1 MET 309 HB3 0.06 0.01 0.13 -0.04 2.03 2.19 2hpyB1 MET 309 HG2 0.05 0.05 -0.16 -0.04 2.63 2.53 2hpyB1 MET 309 HG3 0.07 0.08 -0.09 -0.04 2.56 2.58 2hpyB1 MET 309 HE3 0.04 0.01 -0.10 -0.04 2.10 2.01 2hpyB1 ASN 310 H 0.04 0.22 -0.53 -0.55 8.53 7.70 2hpyB1 ASN 310 HA 0.05 0.10 0.65 -0.75 4.76 4.80 2hpyB1 ASN 310 HB2 0.09 0.10 -0.12 -0.04 2.88 2.91 2hpyB1 ASN 310 HB3 -0.09 -0.02 0.23 -0.04 2.79 2.87 2hpyB1 ASN 310 HD21 0.14 -0.08 0.03 -0.04 7.03 7.08 2hpyB1 ASN 310 HD22 0.17 0.18 0.05 -0.04 7.74 8.09 2hpyB1 LYS 311 H 0.02 0.25 -0.04 -0.55 8.42 8.09 2hpyB1 LYS 311 HA -0.01 0.11 0.28 -0.75 4.32 3.95 2hpyB1 LYS 311 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 2hpyB1 LYS 311 HB3 0.01 0.01 0.05 -0.04 1.79 1.81 2hpyB1 LYS 311 HG2 0.00 0.10 0.00 -0.04 1.46 1.52 2hpyB1 LYS 311 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.37 2hpyB1 LYS 311 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2hpyB1 LYS 311 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2hpyB1 LYS 311 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2hpyB1 LYS 311 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2hpyB1 GLN 312 H 0.02 0.05 -0.21 -0.55 8.47 7.78 2hpyB1 GLN 312 HA 0.00 0.09 0.33 -0.75 4.36 4.03 2hpyB1 GLN 312 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 2hpyB1 GLN 312 HB3 0.05 -0.11 0.07 -0.04 2.02 1.99 2hpyB1 GLN 312 HG2 0.06 0.08 -0.32 -0.04 2.40 2.18 2hpyB1 GLN 312 HG3 0.04 0.05 -0.13 -0.04 2.39 2.31 2hpyB1 GLN 312 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.88 2hpyB1 GLN 312 HE22 0.04 0.01 -0.12 -0.04 7.69 7.58 2hpyB1 PHE 313 H 0.06 0.03 -0.16 -0.55 8.34 7.71 2hpyB1 PHE 313 HA -0.19 0.03 0.28 -0.75 4.62 3.99 2hpyB1 PHE 313 HB2 -0.55 -0.09 0.07 -0.04 3.15 2.54 2hpyB1 PHE 313 HB3 -0.52 0.17 0.14 -0.04 3.06 2.80 2hpyB1 PHE 313 HD2 -0.35 0.02 -0.13 -0.04 7.28 6.78 2hpyB1 PHE 313 HE2 -0.10 0.02 -0.08 -0.04 7.38 7.18 2hpyB1 PHE 313 HZ -0.04 0.00 -0.03 -0.04 7.32 7.22 2hpyB1 ARG 314 H -0.05 0.72 -0.01 -0.55 8.46 8.56 2hpyB1 ARG 314 HA -0.25 0.01 0.39 -0.75 4.34 3.73 2hpyB1 ARG 314 HB2 -0.03 0.07 -0.04 -0.04 1.90 1.86 2hpyB1 ARG 314 HB3 -0.05 -0.03 0.00 -0.04 1.80 1.69 2hpyB1 ARG 314 HG2 -0.05 -0.06 -0.17 -0.04 1.67 1.34 2hpyB1 ARG 314 HG3 -0.07 -0.06 0.02 -0.04 1.67 1.51 2hpyB1 ARG 314 HD2 -0.02 -0.09 0.00 -0.04 3.22 3.07 2hpyB1 ARG 314 HD3 -0.01 0.35 0.15 -0.04 3.22 3.67 2hpyB1 ASN 315 H -0.09 0.70 -0.16 -0.55 8.53 8.43 2hpyB1 ASN 315 HA -0.07 0.01 0.45 -0.75 4.76 4.38 2hpyB1 ASN 315 HB2 -0.04 0.22 0.15 -0.04 2.88 3.16 2hpyB1 ASN 315 HB3 -0.03 -0.12 -0.09 -0.04 2.79 2.50 2hpyB1 ASN 315 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.83 2hpyB1 ASN 315 HD22 -0.05 -0.01 -0.07 -0.04 7.74 7.57 2hpyB1 CYS 316 H -0.14 0.70 0.05 -0.55 8.50 8.56 2hpyB1 CYS 316 HA 0.00 -0.02 0.44 -0.75 4.58 4.26 2hpyB1 CYS 316 HB2 -0.20 0.01 0.10 -0.04 2.97 2.84 2hpyB1 CYS 316 HB3 0.01 -0.05 0.11 -0.04 2.97 2.99 2hpyB1 MET 317 H -0.41 0.46 -0.49 -0.55 8.47 7.48 2hpyB1 MET 317 HA -0.43 0.02 0.46 -0.75 4.52 3.81 2hpyB1 MET 317 HB2 -0.95 -0.05 -0.02 -0.04 2.15 1.08 2hpyB1 MET 317 HB3 -0.43 0.21 0.18 -0.04 2.03 1.95 2hpyB1 MET 317 HG2 -0.18 -0.01 -0.48 -0.04 2.63 1.93 2hpyB1 MET 317 HG3 -0.23 -0.04 -0.07 -0.04 2.56 2.18 2hpyB1 MET 317 HE3 -0.09 0.02 -0.01 -0.04 2.10 1.98 2hpyB1 VAL 318 H -0.16 0.55 0.09 -0.55 8.24 8.17 2hpyB1 VAL 318 HA -0.07 -0.02 0.46 -0.75 4.13 3.75 2hpyB1 VAL 318 HB -0.07 -0.03 0.12 -0.04 2.12 2.11 2hpyB1 VAL 318 HG13 -0.06 0.05 0.17 -0.04 0.97 1.08 2hpyB1 VAL 318 HG23 -0.03 -0.00 -0.07 -0.04 0.95 0.80 2hpyB1 THR 319 H -0.06 0.41 -0.41 -0.55 8.28 7.68 2hpyB1 THR 319 HA 0.01 0.15 0.23 -0.75 4.39 4.02 2hpyB1 THR 319 HB 0.15 0.15 0.07 -0.04 4.32 4.64 2hpyB1 THR 319 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.08 2hpyB1 THR 320 H -0.02 0.28 -0.27 -0.55 8.28 7.72 2hpyB1 THR 320 HA 0.15 0.04 0.40 -0.75 4.39 4.23 2hpyB1 THR 320 HB -0.04 0.15 0.18 -0.04 4.32 4.58 2hpyB1 THR 320 HG23 0.24 -0.03 -0.06 -0.04 1.22 1.33 2hpyB1 LEU 321 H -0.03 0.44 -0.15 -0.55 8.37 8.08 2hpyB1 LEU 321 HA -0.02 0.01 0.48 -0.75 4.35 4.07 2hpyB1 LEU 321 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 2hpyB1 LEU 321 HB3 -0.03 -0.09 0.05 -0.04 1.64 1.53 2hpyB1 LEU 321 HG -0.06 0.22 0.01 -0.04 1.64 1.76 2hpyB1 LEU 321 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.75 2hpyB1 LEU 321 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 2hpyB1 CYS 322 H -0.00 0.62 -0.35 -0.55 8.50 8.21 2hpyB1 CYS 322 HA -0.01 -0.02 0.57 -0.75 4.58 4.37 2hpyB1 CYS 322 HB2 -0.00 0.32 0.07 -0.04 2.97 3.32 2hpyB1 CYS 322 HB3 -0.00 -0.20 0.11 -0.04 2.97 2.83 2hpyB1 CYS 323 H 0.01 0.23 -1.35 -0.55 8.50 6.85 2hpyB1 CYS 323 HA 0.03 0.06 0.32 -0.75 4.58 4.24 2hpyB1 CYS 323 HB2 0.01 -0.12 -0.02 -0.04 2.97 2.80 2hpyB1 CYS 323 HB3 0.01 -0.07 0.07 -0.04 2.97 2.94 2hpyB1 GLY 324 H 0.01 0.01 0.26 -0.55 8.43 8.16 2hpyB1 GLY 324 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2hpyB1 GLY 324 HA3 0.00 -0.18 0.43 -0.51 4.01 3.76 2hpyB1 LYS 325 H 0.00 -0.05 0.05 -0.55 8.42 7.87 2hpyB1 LYS 325 HA 0.00 0.22 0.68 -0.75 4.32 4.46 2hpyB1 LYS 325 HB2 -0.00 -0.13 0.24 -0.04 1.87 1.93 2hpyB1 LYS 325 HB3 -0.00 0.00 0.11 -0.04 1.79 1.85 2hpyB1 LYS 325 HG2 -0.01 0.00 -0.07 -0.04 1.46 1.34 2hpyB1 LYS 325 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2hpyB1 LYS 325 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 2hpyB1 LYS 325 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2hpyB1 LYS 325 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2hpyB1 LYS 325 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2hpyB1 ASN 326 H -0.00 0.02 0.12 -0.55 8.53 8.12 2hpyB1 ASN 326 HA -0.00 -0.06 0.36 -0.75 4.76 4.30 2hpyB1 ASN 326 HB2 -0.00 0.31 -0.31 -0.04 2.88 2.84 2hpyB1 ASN 326 HB3 -0.01 -0.01 0.22 -0.04 2.79 2.96 2hpyB1 ASN 326 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 2hpyB1 ASN 326 HD22 -0.00 0.08 -0.13 -0.04 7.74 7.65 2hpyB1 PRO 327 HA -0.01 0.17 0.29 -0.51 4.44 4.38 2hpyB1 PRO 327 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 2hpyB1 PRO 327 HB3 -0.00 -0.00 0.00 -0.04 2.02 1.97 2hpyB1 PRO 327 HG2 -0.01 0.11 -0.02 -0.04 2.03 2.07 2hpyB1 PRO 327 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 2hpyB1 PRO 327 HD2 -0.00 0.04 0.17 -0.04 3.68 3.84 2hpyB1 PRO 327 HD3 -0.00 0.03 0.07 -0.04 3.65 3.70 2hpyB1 LEU 328 H -0.01 -0.06 -0.45 -0.55 8.37 7.31 2hpyB1 LEU 328 HA -0.01 -0.00 0.20 -0.75 4.35 3.79 2hpyB1 LEU 328 HB2 -0.01 0.17 -0.16 -0.04 1.64 1.59 2hpyB1 LEU 328 HB3 -0.01 -0.15 0.19 -0.04 1.64 1.64 2hpyB1 LEU 328 HG -0.01 -0.00 0.00 -0.04 1.64 1.59 2hpyB1 LEU 328 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2hpyB1 LEU 328 HD23 -0.01 -0.06 -0.14 -0.04 0.89 0.64 2hpyB1 GLY 329 H -0.01 0.06 0.14 -0.55 8.43 8.07 2hpyB1 GLY 329 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 2hpyB1 GLY 329 HA3 -0.01 0.01 0.40 -0.51 4.01 3.90 2hpyB1 ASP 330 H -0.01 0.13 0.11 -0.55 8.40 8.08 2hpyB1 ASP 330 HA -0.00 0.16 0.73 -0.75 4.63 4.76 2hpyB1 ASP 330 HB2 -0.00 -0.08 -0.09 -0.04 2.71 2.50 2hpyB1 ASP 330 HB3 -0.00 0.05 0.17 -0.04 2.70 2.87 2hpyB1 ASP 331 H -0.01 0.29 -0.06 -0.55 8.40 8.07 2hpyB1 ASP 331 HA -0.01 0.09 0.26 -0.75 4.63 4.22 2hpyB1 ASP 331 HB2 -0.00 0.08 -0.24 -0.04 2.71 2.51 2hpyB1 ASP 331 HB3 -0.00 -0.12 0.11 -0.04 2.70 2.65 2hpyB1 GLU 332 H -0.00 0.16 0.10 -0.55 8.60 8.31 2hpyB1 GLU 332 HA -0.00 0.04 0.31 -0.75 4.29 3.88 2hpyB1 GLU 332 HB2 0.00 -0.04 0.18 -0.04 2.09 2.18 2hpyB1 GLU 332 HB3 0.00 0.43 -0.01 -0.04 1.99 2.38 2hpyB1 GLU 332 HG2 0.00 -0.08 -0.12 -0.04 2.34 2.10 2hpyB1 GLU 332 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 2hpyB1 ALA 333 H -0.00 0.02 -0.45 -0.55 8.40 7.42 2hpyB1 ALA 333 HA -0.00 0.02 0.31 -0.75 4.34 3.92 2hpyB1 ALA 333 HB3 0.00 0.07 0.16 -0.04 1.41 1.60 2hpyB1 SER 334 H 0.00 0.33 -1.03 -0.55 8.46 7.22 2hpyB1 SER 334 HA 0.00 0.13 0.65 -0.75 4.49 4.51 2hpyB1 SER 334 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 2hpyB1 SER 334 HB3 0.01 -0.06 0.15 -0.04 3.93 3.98 2hpyB1 THR 335 H 0.01 0.02 0.07 -0.55 8.28 7.83 2hpyB1 THR 335 HA 0.01 0.13 0.38 -0.75 4.39 4.15 2hpyB1 THR 335 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 2hpyB1 THR 335 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2hpyB1 THR 336 H 0.01 0.10 0.02 -0.55 8.28 7.87 2hpyB1 THR 336 HA 0.02 0.10 0.61 -0.75 4.39 4.37 2hpyB1 THR 336 HB 0.01 0.03 -0.04 -0.04 4.32 4.27 2hpyB1 THR 336 HG23 0.00 0.02 -0.16 -0.04 1.22 1.05 2hpyB1 VAL 337 H -0.00 0.21 0.08 -0.55 8.24 7.98 2hpyB1 VAL 337 HA -0.03 -0.02 -0.73 -0.75 4.13 2.60 2hpyB1 VAL 337 HB -0.02 -0.00 0.09 -0.04 2.12 2.14 2hpyB1 VAL 337 HG13 0.00 0.02 -0.23 -0.04 0.97 0.73 2hpyB1 VAL 337 HG23 -0.01 0.11 -0.10 -0.04 0.95 0.91 2hpyB1 SER 338 H -0.12 0.15 -0.11 -0.55 8.46 7.84 2hpyB1 SER 338 HA -0.74 0.21 0.47 -0.75 4.49 3.66 2hpyB1 SER 338 HB2 -0.28 -0.28 -0.04 -0.04 3.95 3.32 2hpyB1 SER 338 HB3 -0.89 0.09 0.16 -0.04 3.93 3.25 2hpyB1 LYS 339 H -0.36 0.17 0.06 -0.55 8.42 7.73 2hpyB1 LYS 339 HA -0.10 0.47 0.52 -0.75 4.32 4.45 2hpyB1 LYS 339 HB2 -0.10 0.03 0.07 -0.04 1.87 1.82 2hpyB1 LYS 339 HB3 -0.08 -0.12 0.11 -0.04 1.79 1.65 2hpyB1 LYS 339 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.32 2hpyB1 LYS 339 HG3 -0.05 -0.00 0.04 -0.04 1.46 1.40 2hpyB1 LYS 339 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.62 2hpyB1 LYS 339 HD3 -0.07 0.31 0.20 -0.04 1.68 2.08 2hpyB1 LYS 339 HE2 -0.09 -0.02 0.08 -0.04 2.99 2.91 2hpyB1 LYS 339 HE3 -0.06 -0.05 0.03 -0.04 2.99 2.87 2hpyB1 THR 340 H -0.11 -0.13 -0.00 -0.55 8.28 7.49 2hpyB1 THR 340 HA -0.05 0.24 0.70 -0.75 4.39 4.53 2hpyB1 THR 340 HB -0.03 0.11 -0.14 -0.04 4.32 4.21 2hpyB1 THR 340 HG23 -0.03 0.01 0.01 -0.04 1.22 1.16 2hpyB1 GLU 341 H -0.06 0.08 0.09 -0.55 8.60 8.16 2hpyB1 GLU 341 HA -0.03 0.11 0.32 -0.75 4.29 3.93 2hpyB1 GLU 341 HB2 -0.04 0.07 0.02 -0.04 2.09 2.11 2hpyB1 GLU 341 HB3 -0.04 0.11 0.08 -0.04 1.99 2.10 2hpyB1 GLU 341 HG2 -0.10 0.01 0.09 -0.04 2.34 2.30 2hpyB1 GLU 341 HG3 -0.12 -0.27 -0.04 -0.04 2.34 1.86 2hpyB1 THR 342 H -0.06 0.12 -0.11 -0.55 8.28 7.68 2hpyB1 THR 342 HA -0.02 0.27 0.80 -0.75 4.39 4.68 2hpyB1 THR 342 HB -0.02 0.06 -0.01 -0.04 4.32 4.31 2hpyB1 THR 342 HG23 -0.03 -0.03 -0.23 -0.04 1.22 0.89 2hpyB1 SER 343 H -0.06 0.27 -0.73 -0.55 8.46 7.39 2hpyB1 SER 343 HA -0.05 -0.15 0.33 -0.75 4.49 3.87 2hpyB1 SER 343 HB2 -0.08 -0.15 -0.57 -0.04 3.95 3.10 2hpyB1 SER 343 HB3 -0.04 0.15 -0.19 -0.04 3.93 3.80 2hpyB1 GLN 344 H -0.02 0.06 -0.62 -0.55 8.47 7.35 2hpyB1 GLN 344 HA -0.01 -0.02 0.34 -0.75 4.36 3.92 2hpyB1 GLN 344 HB2 -0.01 0.06 -0.06 -0.04 2.15 2.10 2hpyB1 GLN 344 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2hpyB1 GLN 344 HG2 -0.02 0.02 -0.19 -0.04 2.40 2.18 2hpyB1 GLN 344 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 2hpyB1 GLN 344 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2hpyB1 GLN 344 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2hpyB1 VAL 345 H -0.00 0.07 0.21 -0.55 8.24 7.97 2hpyB1 VAL 345 HA 0.00 0.07 0.57 -0.75 4.13 4.02 2hpyB1 VAL 345 HB 0.01 -0.05 0.08 -0.04 2.12 2.11 2hpyB1 VAL 345 HG13 0.00 0.02 0.06 -0.04 0.97 1.01 2hpyB1 VAL 345 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2hpyB1 ALA 346 H 0.00 0.12 0.03 -0.55 8.40 8.00 2hpyB1 ALA 346 HA 0.00 0.13 0.63 -0.75 4.34 4.35 2hpyB1 ALA 346 HB3 0.00 0.01 0.02 -0.04 1.41 1.41 2hpyB1 PRO 347 HA 0.00 0.16 0.72 -0.51 4.44 4.81 2hpyB1 PRO 347 HB2 0.01 -0.12 0.17 -0.04 2.28 2.29 2hpyB1 PRO 347 HB3 0.01 0.06 0.06 -0.04 2.02 2.10 2hpyB1 PRO 347 HG2 0.01 0.09 0.03 -0.04 2.03 2.12 2hpyB1 PRO 347 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 2hpyB1 PRO 347 HD2 0.00 0.13 -0.02 -0.04 3.68 3.75 2hpyB1 PRO 347 HD3 0.00 -0.04 -0.38 -0.04 3.65 3.20 2hpyB1 ALA 348 H 0.00 0.13 0.01 -0.55 8.40 8.00 2hpyB1 ALA 348 HA 0.00 0.23 0.52 -0.75 4.34 4.34 2hpyB1 ALA 348 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35