============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 8 0.900 46.529 43.914 70.680 -99.200 -91.000 TRP 21 1.040 32.551 21.144 71.373 -99.200 -91.000 TRP6 21 1.020 34.369 19.806 70.653 -99.200 -91.000 TYR 34 0.840 32.334 23.584 92.536 -99.200 -91.000 TYR 40 0.840 37.387 27.194 86.364 -99.200 -91.000 HIS 42 0.900 39.688 32.622 79.770 -99.200 -91.000 PHE 49 1.000 31.522 25.635 71.865 -99.200 -91.000 PHE 75 1.000 39.365 37.966 78.514 -99.200 -91.000 TRP 81 1.040 28.423 28.159 62.762 -99.200 -91.000 TRP6 81 1.020 30.192 26.700 63.341 -99.200 -91.000 HIS 85 0.900 33.108 33.259 58.755 -99.200 -91.000 HIS 86 0.900 27.289 39.704 53.361 -99.200 -91.000 TYR 105 0.840 32.148 44.316 78.909 -99.200 -91.000 TYR 109 0.840 31.939 37.829 68.340 -99.200 -91.000 HIS 112 0.900 33.816 28.183 66.833 -99.200 -91.000 TRP 113 1.040 35.920 26.220 62.563 -99.200 -91.000 TRP6 113 1.020 37.692 24.666 62.389 -99.200 -91.000 TYR 115 0.840 36.297 25.919 57.276 -99.200 -91.000 PHE 117 1.000 30.405 25.349 57.536 -99.200 -91.000 PHE 124 1.000 27.392 22.322 62.302 -99.200 -91.000 TYR 134 0.840 32.494 23.701 52.543 -99.200 -91.000 HIS 138 0.900 40.316 36.437 52.387 -99.200 -91.000 TYR 139 0.840 41.590 34.813 55.874 -99.200 -91.000 TRP 143 1.040 40.276 41.639 61.439 -99.200 -91.000 TRP6 143 1.020 40.423 40.273 63.364 -99.200 -91.000 PHE 163 1.000 41.505 33.109 60.729 -99.200 -91.000 HIS 187 0.900 46.716 17.818 71.964 -99.200 -91.000 TYR 189 0.840 49.659 12.348 72.382 -99.200 -91.000 HIS 198 0.900 53.260 33.645 62.267 -99.200 -91.000 TYR 209 0.840 40.307 24.023 69.659 -99.200 -91.000 TRP 219 1.040 34.569 15.044 65.383 -99.200 -91.000 TRP6 219 1.020 32.885 16.693 65.156 -99.200 -91.000 TYR 240 0.840 55.991 17.962 90.429 -99.200 -91.000 TRP 251 1.040 53.979 21.054 78.493 -99.200 -91.000 TRP6 251 1.020 52.863 21.192 76.410 -99.200 -91.000 PHE 276 1.000 47.131 29.295 87.817 -99.200 -91.000 PHE 278 1.000 51.091 21.126 89.640 -99.200 -91.000 PHE 280 1.000 54.651 19.766 85.370 -99.200 -91.000 PHE 297 1.000 44.312 13.138 69.250 -99.200 -91.000 HIS 315 0.900 35.893 27.437 52.309 -99.200 -91.000 TYR 318 0.840 41.167 22.080 56.227 -99.200 -91.000 PHE 320 1.000 43.059 22.850 61.087 -99.200 -91.000 TYR 324 0.840 54.471 27.515 61.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqtA1 ALA 2 HA -0.14 -0.12 0.17 -0.75 4.34 3.50 1hqtA1 ALA 2 HB3 0.11 -0.03 0.06 -0.04 1.41 1.51 1hqtA1 ALA 3 H -0.45 0.09 -0.05 -0.55 8.40 7.45 1hqtA1 ALA 3 HA -1.36 0.02 0.54 -0.75 4.34 2.78 1hqtA1 ALA 3 HB3 -0.17 0.05 0.02 -0.04 1.41 1.27 1hqtA1 SER 4 H -1.92 0.10 0.09 -0.55 8.46 6.18 1hqtA1 SER 4 HA -0.29 0.11 0.53 -0.75 4.49 4.09 1hqtA1 SER 4 HB2 -0.32 -0.01 0.12 -0.04 3.95 3.71 1hqtA1 SER 4 HB3 -0.05 0.01 0.04 -0.04 3.93 3.89 1hqtA1 CYS 5 H -0.11 0.25 0.21 -0.55 8.50 8.31 1hqtA1 CYS 5 HA -0.07 -0.02 0.72 -0.75 4.58 4.46 1hqtA1 CYS 5 HB2 -0.12 0.05 -0.58 -0.04 2.97 2.28 1hqtA1 CYS 5 HB3 -0.10 0.08 -0.42 -0.04 2.97 2.48 1hqtA1 VAL 6 H -0.10 0.66 0.23 -0.55 8.24 8.47 1hqtA1 VAL 6 HA -0.05 0.17 0.92 -0.75 4.13 4.41 1hqtA1 VAL 6 HB -0.05 0.01 0.06 -0.04 2.12 2.10 1hqtA1 VAL 6 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 1hqtA1 VAL 6 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.74 1hqtA1 LEU 7 H -0.04 0.18 0.13 -0.55 8.37 8.10 1hqtA1 LEU 7 HA -0.04 0.24 0.89 -0.75 4.35 4.69 1hqtA1 LEU 7 HB2 -0.03 -0.03 -0.02 -0.04 1.64 1.53 1hqtA1 LEU 7 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 1hqtA1 LEU 7 HG -0.00 0.17 -0.18 -0.04 1.64 1.58 1hqtA1 LEU 7 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.70 1hqtA1 LEU 7 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1hqtA1 LEU 8 H -0.03 0.62 0.22 -0.55 8.37 8.62 1hqtA1 LEU 8 HA -0.03 0.16 0.57 -0.75 4.35 4.29 1hqtA1 LEU 8 HB2 -0.03 0.13 0.15 -0.04 1.64 1.85 1hqtA1 LEU 8 HB3 -0.14 -0.21 0.10 -0.04 1.64 1.34 1hqtA1 LEU 8 HG -0.05 0.03 0.00 -0.04 1.64 1.58 1hqtA1 LEU 8 HD13 -0.08 0.03 -0.17 -0.04 0.93 0.68 1hqtA1 LEU 8 HD23 0.08 0.00 -0.14 -0.04 0.89 0.80 1hqtA1 HIS 9 H -0.05 0.26 0.24 -0.55 8.41 8.31 1hqtA1 HIS 9 HA 0.00 0.12 0.43 -0.75 4.63 4.43 1hqtA1 HIS 9 HB2 0.01 -0.01 0.17 -0.04 3.26 3.38 1hqtA1 HIS 9 HB3 0.00 0.15 0.22 -0.04 3.20 3.53 1hqtA1 HIS 9 HD2 0.02 0.25 0.22 -0.04 6.97 7.41 1hqtA1 HIS 9 HE1 0.05 -0.06 -0.01 -0.04 7.75 7.69 1hqtA1 THR 10 H -0.28 -0.03 -0.35 -0.55 8.28 7.08 1hqtA1 THR 10 HA 0.05 0.17 0.55 -0.75 4.39 4.41 1hqtA1 THR 10 HB -0.04 0.08 0.11 -0.04 4.32 4.43 1hqtA1 THR 10 HG23 -0.23 0.01 0.06 -0.04 1.22 1.02 1hqtA1 GLY 11 H -0.01 0.48 -0.41 -0.55 8.43 7.93 1hqtA1 GLY 11 HA2 0.00 0.04 0.23 -0.51 4.01 3.78 1hqtA1 GLY 11 HA3 0.00 0.14 0.62 -0.51 4.01 4.26 1hqtA1 GLN 12 H -0.00 -0.08 -0.25 -0.55 8.47 7.60 1hqtA1 GLN 12 HA 0.04 0.15 0.55 -0.75 4.36 4.35 1hqtA1 GLN 12 HB2 0.10 -0.14 -0.02 -0.04 2.15 2.05 1hqtA1 GLN 12 HB3 0.25 0.11 -0.12 -0.04 2.02 2.22 1hqtA1 GLN 12 HG2 0.04 0.06 -0.04 -0.04 2.40 2.42 1hqtA1 GLN 12 HG3 0.01 0.00 -0.16 -0.04 2.39 2.20 1hqtA1 GLN 12 HE21 -0.12 0.40 0.11 -0.04 6.97 7.32 1hqtA1 GLN 12 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1hqtA1 LYS 13 H 0.06 0.20 0.14 -0.55 8.42 8.26 1hqtA1 LYS 13 HA -0.04 0.17 0.69 -0.75 4.32 4.39 1hqtA1 LYS 13 HB2 0.01 -0.01 0.15 -0.04 1.87 1.99 1hqtA1 LYS 13 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.72 1hqtA1 LYS 13 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.33 1hqtA1 LYS 13 HG3 -0.04 0.02 -0.12 -0.04 1.46 1.28 1hqtA1 LYS 13 HD2 -0.02 0.01 -0.19 -0.04 1.69 1.45 1hqtA1 LYS 13 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1hqtA1 LYS 13 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1hqtA1 LYS 13 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.82 1hqtA1 MET 14 H -0.15 0.67 0.22 -0.55 8.47 8.66 1hqtA1 MET 14 HA -0.72 0.24 0.87 -0.75 4.52 4.16 1hqtA1 MET 14 HB2 -0.58 -0.05 -0.20 -0.04 2.15 1.28 1hqtA1 MET 14 HB3 -0.32 -0.04 0.02 -0.04 2.03 1.65 1hqtA1 MET 14 HG2 -0.52 0.08 -0.33 -0.04 2.63 1.82 1hqtA1 MET 14 HG3 -1.65 0.05 -0.15 -0.04 2.56 0.77 1hqtA1 MET 14 HE3 -0.13 -0.01 -0.26 -0.04 2.10 1.66 1hqtA1 PRO 15 HA -0.08 0.13 0.52 -0.51 4.44 4.50 1hqtA1 PRO 15 HB2 0.12 0.07 0.07 -0.04 2.28 2.49 1hqtA1 PRO 15 HB3 -0.00 0.10 0.07 -0.04 2.02 2.15 1hqtA1 PRO 15 HG2 0.04 0.03 -0.10 -0.04 2.03 1.95 1hqtA1 PRO 15 HG3 -0.05 0.09 -0.04 -0.04 2.03 1.99 1hqtA1 PRO 15 HD2 -0.46 0.02 0.12 -0.04 3.68 3.31 1hqtA1 PRO 15 HD3 -0.21 0.33 0.11 -0.04 3.65 3.84 1hqtA1 LEU 16 H 0.01 0.62 0.31 -0.55 8.37 8.77 1hqtA1 LEU 16 HA 0.03 -0.00 0.32 -0.75 4.35 3.94 1hqtA1 LEU 16 HB2 0.24 0.03 -0.02 -0.04 1.64 1.84 1hqtA1 LEU 16 HB3 0.08 0.02 -0.02 -0.04 1.64 1.68 1hqtA1 LEU 16 HG -0.01 -0.10 -0.23 -0.04 1.64 1.25 1hqtA1 LEU 16 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.82 1hqtA1 LEU 16 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 1hqtA1 ILE 17 H 0.14 0.15 -0.38 -0.55 8.25 7.61 1hqtA1 ILE 17 HA 0.06 0.25 1.03 -0.75 4.18 4.76 1hqtA1 ILE 17 HB 0.16 -0.02 0.11 -0.04 1.89 2.09 1hqtA1 ILE 17 HG12 0.09 -0.11 -0.39 -0.04 1.49 1.05 1hqtA1 ILE 17 HG13 -0.13 0.03 -0.01 -0.04 1.21 1.06 1hqtA1 ILE 17 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.72 1hqtA1 ILE 17 HD13 -0.07 0.04 0.07 -0.04 0.88 0.88 1hqtA1 GLY 18 H -0.00 0.55 0.45 -0.55 8.43 8.88 1hqtA1 GLY 18 HA2 0.03 0.18 0.89 -0.51 4.01 4.60 1hqtA1 GLY 18 HA3 -0.80 -0.08 0.16 -0.51 4.01 2.78 1hqtA1 LEU 19 H 0.02 0.73 0.39 -0.55 8.37 8.96 1hqtA1 LEU 19 HA -0.03 0.26 0.79 -0.75 4.35 4.62 1hqtA1 LEU 19 HB2 -0.61 0.02 0.06 -0.04 1.64 1.06 1hqtA1 LEU 19 HB3 -0.12 -0.08 0.23 -0.04 1.64 1.62 1hqtA1 LEU 19 HG -0.13 0.09 -0.19 -0.04 1.64 1.37 1hqtA1 LEU 19 HD13 -0.36 0.04 0.08 -0.04 0.93 0.65 1hqtA1 LEU 19 HD23 -0.23 -0.03 -0.09 -0.04 0.89 0.49 1hqtA1 GLY 20 H 0.01 0.63 -0.08 -0.55 8.43 8.44 1hqtA1 GLY 20 HA2 0.06 0.00 0.58 -0.51 4.01 4.14 1hqtA1 GLY 20 HA3 0.05 -0.02 0.28 -0.51 4.01 3.82 1hqtA1 THR 21 H 0.09 0.07 0.16 -0.55 8.28 8.05 1hqtA1 THR 21 HA -0.03 0.22 0.85 -0.75 4.39 4.67 1hqtA1 THR 21 HB 0.07 -0.05 0.16 -0.04 4.32 4.46 1hqtA1 THR 21 HG23 0.03 0.05 -0.22 -0.04 1.22 1.04 1hqtA1 TRP 22 H -0.09 0.08 0.03 -0.55 7.97 7.44 1hqtA1 TRP 22 HA -1.79 0.05 0.49 -0.75 4.62 2.61 1hqtA1 TRP 22 HB2 -0.95 0.00 0.04 -0.04 3.23 2.28 1hqtA1 TRP 22 HB3 -0.39 -0.02 0.09 -0.04 3.23 2.87 1hqtA1 TRP 22 HD1 -0.54 -0.09 0.03 -0.04 7.22 6.57 1hqtA1 TRP 22 HE1 -0.07 0.06 -0.07 -0.04 10.20 10.07 1hqtA1 TRP 22 HE3 -0.11 -0.06 -0.04 -0.04 7.59 7.34 1hqtA1 TRP 22 HZ2 -0.60 0.04 -0.05 -0.04 7.44 6.80 1hqtA1 TRP 22 HZ3 -0.02 -0.04 -0.04 -0.04 7.13 7.00 1hqtA1 TRP 22 HH2 -0.37 -0.03 -0.01 -0.04 7.19 6.73 1hqtA1 LYS 23 H -0.11 0.19 0.14 -0.55 8.42 8.09 1hqtA1 LYS 23 HA -0.19 0.07 0.29 -0.75 4.32 3.74 1hqtA1 LYS 23 HB2 -0.70 0.30 0.04 -0.04 1.87 1.46 1hqtA1 LYS 23 HB3 -0.42 -0.00 0.11 -0.04 1.79 1.44 1hqtA1 LYS 23 HG2 -0.49 0.05 -0.01 -0.04 1.46 0.96 1hqtA1 LYS 23 HG3 -1.98 -0.13 -0.27 -0.04 1.46 -0.95 1hqtA1 LYS 23 HD2 -0.67 0.07 -0.11 -0.04 1.69 0.95 1hqtA1 LYS 23 HD3 -0.96 -0.03 -0.12 -0.04 1.68 0.53 1hqtA1 LYS 23 HE2 -3.67 -0.10 -0.20 -0.04 2.99 -1.01 1hqtA1 LYS 23 HE3 -1.19 0.10 -0.18 -0.04 2.99 1.67 1hqtA1 SER 24 H -0.15 0.26 -1.00 -0.55 8.46 7.02 1hqtA1 SER 24 HA -0.09 0.02 0.35 -0.75 4.49 4.02 1hqtA1 SER 24 HB2 -0.03 0.13 0.15 -0.04 3.95 4.16 1hqtA1 SER 24 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.85 1hqtA1 GLU 25 H -0.07 0.51 0.18 -0.55 8.60 8.68 1hqtA1 GLU 25 HA 0.00 0.11 0.28 -0.75 4.29 3.92 1hqtA1 GLU 25 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 1hqtA1 GLU 25 HB3 -0.03 0.03 0.14 -0.04 1.99 2.09 1hqtA1 GLU 25 HG2 -0.05 -0.10 0.06 -0.04 2.34 2.22 1hqtA1 GLU 25 HG3 -0.02 0.08 -0.20 -0.04 2.34 2.16 1hqtA1 PRO 26 HA 0.01 -0.06 0.68 -0.51 4.44 4.56 1hqtA1 PRO 26 HB2 0.01 0.03 0.09 -0.04 2.28 2.37 1hqtA1 PRO 26 HB3 0.02 -0.01 0.20 -0.04 2.02 2.19 1hqtA1 PRO 26 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 1hqtA1 PRO 26 HG3 0.02 0.07 0.13 -0.04 2.03 2.21 1hqtA1 PRO 26 HD2 0.01 0.10 0.28 -0.04 3.68 4.02 1hqtA1 PRO 26 HD3 0.03 0.30 0.27 -0.04 3.65 4.21 1hqtA1 GLY 27 H 0.00 0.09 0.22 -0.55 8.43 8.19 1hqtA1 GLY 27 HA2 -0.00 0.02 0.36 -0.51 4.01 3.88 1hqtA1 GLY 27 HA3 -0.00 0.18 0.55 -0.51 4.01 4.23 1hqtA1 GLN 28 H -0.01 -0.11 -0.18 -0.55 8.47 7.63 1hqtA1 GLN 28 HA -0.01 0.17 0.71 -0.75 4.36 4.47 1hqtA1 GLN 28 HB2 -0.02 0.09 -0.41 -0.04 2.15 1.76 1hqtA1 GLN 28 HB3 -0.03 0.07 -0.13 -0.04 2.02 1.89 1hqtA1 GLN 28 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.31 1hqtA1 GLN 28 HG3 -0.02 0.06 0.07 -0.04 2.39 2.45 1hqtA1 GLN 28 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.84 1hqtA1 GLN 28 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.62 1hqtA1 VAL 29 H -0.01 0.41 0.16 -0.55 8.24 8.26 1hqtA1 VAL 29 HA -0.02 0.12 0.45 -0.75 4.13 3.93 1hqtA1 VAL 29 HB -0.00 0.29 0.11 -0.04 2.12 2.47 1hqtA1 VAL 29 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.88 1hqtA1 VAL 29 HG23 0.01 0.00 -0.00 -0.04 0.95 0.91 1hqtA1 LYS 30 H 0.00 -0.06 -0.18 -0.55 8.42 7.63 1hqtA1 LYS 30 HA 0.01 0.15 0.38 -0.75 4.32 4.10 1hqtA1 LYS 30 HB2 0.01 -0.08 0.10 -0.04 1.87 1.85 1hqtA1 LYS 30 HB3 0.00 -0.04 0.00 -0.04 1.79 1.72 1hqtA1 LYS 30 HG2 0.01 0.05 -0.15 -0.04 1.46 1.32 1hqtA1 LYS 30 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1hqtA1 LYS 30 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 1hqtA1 LYS 30 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 1hqtA1 LYS 30 HE2 0.01 0.05 -0.11 -0.04 2.99 2.89 1hqtA1 LYS 30 HE3 0.01 -0.00 -0.30 -0.04 2.99 2.66 1hqtA1 ALA 31 H 0.00 0.08 -0.28 -0.55 8.40 7.65 1hqtA1 ALA 31 HA 0.02 0.07 0.36 -0.75 4.34 4.03 1hqtA1 ALA 31 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1hqtA1 ALA 32 H 0.00 0.31 -0.27 -0.55 8.40 7.90 1hqtA1 ALA 32 HA 0.05 -0.00 0.34 -0.75 4.34 3.98 1hqtA1 ALA 32 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 1hqtA1 ILE 33 H -0.01 0.69 -0.07 -0.55 8.25 8.32 1hqtA1 ILE 33 HA -0.06 0.02 0.34 -0.75 4.18 3.72 1hqtA1 ILE 33 HB 0.01 0.05 0.18 -0.04 1.89 2.08 1hqtA1 ILE 33 HG12 -0.01 0.30 0.10 -0.04 1.49 1.84 1hqtA1 ILE 33 HG13 0.01 -0.10 -0.01 -0.04 1.21 1.06 1hqtA1 ILE 33 HG23 0.01 0.01 -0.20 -0.04 0.93 0.70 1hqtA1 ILE 33 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1hqtA1 LYS 34 H 0.03 0.46 -0.08 -0.55 8.42 8.28 1hqtA1 LYS 34 HA 0.04 0.06 0.32 -0.75 4.32 3.99 1hqtA1 LYS 34 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 1hqtA1 LYS 34 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.79 1hqtA1 LYS 34 HG2 0.03 0.08 0.01 -0.04 1.46 1.53 1hqtA1 LYS 34 HG3 0.02 0.08 0.11 -0.04 1.46 1.63 1hqtA1 LYS 34 HD2 0.02 0.01 -0.02 -0.04 1.69 1.67 1hqtA1 LYS 34 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1hqtA1 LYS 34 HE2 0.02 -0.07 -0.25 -0.04 2.99 2.64 1hqtA1 LYS 34 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 1hqtA1 TYR 35 H 0.15 0.48 -0.16 -0.55 8.29 8.22 1hqtA1 TYR 35 HA 0.02 0.03 0.45 -0.75 4.56 4.31 1hqtA1 TYR 35 HB2 0.00 -0.02 0.09 -0.04 3.06 3.09 1hqtA1 TYR 35 HB3 -0.01 0.07 0.10 -0.04 2.98 3.10 1hqtA1 TYR 35 HD2 0.02 -0.02 -0.00 -0.04 7.15 7.11 1hqtA1 TYR 35 HE2 0.03 0.18 0.03 -0.04 6.85 7.06 1hqtA1 ALA 36 H -0.01 0.67 -0.10 -0.55 8.40 8.42 1hqtA1 ALA 36 HA -0.09 -0.05 0.30 -0.75 4.34 3.75 1hqtA1 ALA 36 HB3 -0.45 0.02 0.07 -0.04 1.41 1.01 1hqtA1 LEU 37 H 0.01 0.53 -0.24 -0.55 8.37 8.12 1hqtA1 LEU 37 HA 0.09 0.22 0.34 -0.75 4.35 4.24 1hqtA1 LEU 37 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 1hqtA1 LEU 37 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.55 1hqtA1 LEU 37 HG 0.03 -0.09 -0.12 -0.04 1.64 1.43 1hqtA1 LEU 37 HD13 0.06 0.07 -0.08 -0.04 0.93 0.94 1hqtA1 LEU 37 HD23 0.03 0.04 -0.13 -0.04 0.89 0.79 1hqtA1 THR 38 H 0.02 0.34 -0.22 -0.55 8.28 7.88 1hqtA1 THR 38 HA 0.03 0.02 0.42 -0.75 4.39 4.11 1hqtA1 THR 38 HB 0.06 0.11 0.19 -0.04 4.32 4.63 1hqtA1 THR 38 HG23 0.08 -0.03 -0.04 -0.04 1.22 1.18 1hqtA1 VAL 39 H -0.13 0.46 -0.20 -0.55 8.24 7.83 1hqtA1 VAL 39 HA -0.06 0.05 0.52 -0.75 4.13 3.89 1hqtA1 VAL 39 HB -0.13 0.04 0.05 -0.04 2.12 2.04 1hqtA1 VAL 39 HG13 -0.06 -0.05 0.13 -0.04 0.97 0.95 1hqtA1 VAL 39 HG23 -0.54 -0.01 -0.02 -0.04 0.95 0.34 1hqtA1 GLY 40 H 0.02 0.41 -0.67 -0.55 8.43 7.64 1hqtA1 GLY 40 HA2 -0.01 0.00 0.26 -0.51 4.01 3.75 1hqtA1 GLY 40 HA3 -0.05 0.18 0.83 -0.51 4.01 4.45 1hqtA1 TYR 41 H 0.17 0.32 -0.16 -0.55 8.29 8.07 1hqtA1 TYR 41 HA 0.03 -0.01 0.34 -0.75 4.56 4.17 1hqtA1 TYR 41 HB2 -0.01 0.02 -0.40 -0.04 3.06 2.63 1hqtA1 TYR 41 HB3 0.02 -0.09 -0.15 -0.04 2.98 2.72 1hqtA1 TYR 41 HD2 -0.04 0.12 -0.04 -0.04 7.15 7.15 1hqtA1 TYR 41 HE2 -0.04 0.04 -0.33 -0.04 6.85 6.48 1hqtA1 ARG 42 H 0.16 0.07 0.28 -0.55 8.46 8.41 1hqtA1 ARG 42 HA 0.11 0.13 0.72 -0.75 4.34 4.55 1hqtA1 ARG 42 HB2 0.05 -0.03 0.11 -0.04 1.90 1.99 1hqtA1 ARG 42 HB3 0.08 0.12 0.30 -0.04 1.80 2.25 1hqtA1 ARG 42 HG2 0.04 0.33 -0.40 -0.04 1.67 1.60 1hqtA1 ARG 42 HG3 0.02 -0.08 0.02 -0.04 1.67 1.59 1hqtA1 ARG 42 HD2 0.05 0.20 0.05 -0.04 3.22 3.48 1hqtA1 ARG 42 HD3 0.06 -0.03 0.12 -0.04 3.22 3.34 1hqtA1 HIS 43 H 0.27 0.06 0.17 -0.55 8.41 8.37 1hqtA1 HIS 43 HA 0.20 0.31 1.03 -0.75 4.63 5.40 1hqtA1 HIS 43 HB2 0.03 0.06 -0.01 -0.04 3.26 3.31 1hqtA1 HIS 43 HB3 0.09 0.17 0.33 -0.04 3.20 3.75 1hqtA1 HIS 43 HD2 0.22 0.17 -0.26 -0.04 6.97 7.06 1hqtA1 HIS 43 HE1 -0.03 -0.05 -0.32 -0.04 7.75 7.30 1hqtA1 ILE 44 H 0.33 0.67 0.31 -0.55 8.25 9.02 1hqtA1 ILE 44 HA 0.06 0.13 1.05 -0.75 4.18 4.66 1hqtA1 ILE 44 HB 0.10 -0.06 0.07 -0.04 1.89 1.96 1hqtA1 ILE 44 HG12 0.12 -0.01 -0.28 -0.04 1.49 1.28 1hqtA1 ILE 44 HG13 0.05 0.01 -0.13 -0.04 1.21 1.11 1hqtA1 ILE 44 HG23 0.04 0.00 -0.14 -0.04 0.93 0.79 1hqtA1 ILE 44 HD13 0.03 0.03 -0.18 -0.04 0.88 0.71 1hqtA1 ASP 45 H 0.04 0.82 0.20 -0.55 8.40 8.91 1hqtA1 ASP 45 HA 0.17 0.09 0.87 -0.75 4.63 5.00 1hqtA1 ASP 45 HB2 0.03 0.04 -0.22 -0.04 2.71 2.52 1hqtA1 ASP 45 HB3 0.08 -0.03 0.00 -0.04 2.70 2.71 1hqtA1 CYS 46 H 0.11 0.49 0.08 -0.55 8.50 8.62 1hqtA1 CYS 46 HA 0.24 0.12 0.86 -0.75 4.58 5.05 1hqtA1 CYS 46 HB2 0.05 0.06 0.05 -0.04 2.97 3.09 1hqtA1 CYS 46 HB3 0.09 -0.17 0.06 -0.04 2.97 2.91 1hqtA1 ALA 47 H 0.02 0.26 0.10 -0.55 8.40 8.24 1hqtA1 ALA 47 HA -0.20 -0.06 0.64 -0.75 4.34 3.98 1hqtA1 ALA 47 HB3 -1.39 0.04 -0.08 -0.04 1.41 -0.06 1hqtA1 ALA 48 H -0.03 0.36 0.23 -0.55 8.40 8.41 1hqtA1 ALA 48 HA -0.02 0.04 0.49 -0.75 4.34 4.10 1hqtA1 ALA 48 HB3 0.05 0.05 0.16 -0.04 1.41 1.63 1hqtA1 ILE 49 H -0.22 0.08 -0.14 -0.55 8.25 7.42 1hqtA1 ILE 49 HA -0.50 0.13 0.39 -0.75 4.18 3.45 1hqtA1 ILE 49 HB -1.26 -0.06 0.08 -0.04 1.89 0.60 1hqtA1 ILE 49 HG12 -1.72 0.02 -0.03 -0.04 1.49 -0.29 1hqtA1 ILE 49 HG13 -0.39 0.05 -0.05 -0.04 1.21 0.78 1hqtA1 ILE 49 HG23 -0.31 -0.00 -0.20 -0.04 0.93 0.38 1hqtA1 ILE 49 HD13 -1.73 0.01 0.03 -0.04 0.88 -0.85 1hqtA1 PHE 50 H -0.22 0.17 -0.48 -0.55 8.34 7.25 1hqtA1 PHE 50 HA 0.13 0.05 0.33 -0.75 4.62 4.38 1hqtA1 PHE 50 HB2 0.07 0.08 -0.00 -0.04 3.15 3.26 1hqtA1 PHE 50 HB3 0.14 0.05 0.01 -0.04 3.06 3.22 1hqtA1 PHE 50 HD2 0.10 0.06 -0.16 -0.04 7.28 7.24 1hqtA1 PHE 50 HE2 -0.20 0.06 -0.21 -0.04 7.38 7.00 1hqtA1 PHE 50 HZ -0.13 0.05 -0.14 -0.04 7.32 7.06 1hqtA1 GLY 51 H 0.05 0.35 -0.54 -0.55 8.43 7.75 1hqtA1 GLY 51 HA2 0.04 -0.00 0.36 -0.51 4.01 3.90 1hqtA1 GLY 51 HA3 0.07 0.10 0.38 -0.51 4.01 4.05 1hqtA1 ASN 52 H 0.09 -0.15 0.06 -0.55 8.53 7.98 1hqtA1 ASN 52 HA 0.05 0.07 0.51 -0.75 4.76 4.65 1hqtA1 ASN 52 HB2 0.06 -0.04 0.08 -0.04 2.88 2.94 1hqtA1 ASN 52 HB3 0.09 0.26 -0.31 -0.04 2.79 2.78 1hqtA1 ASN 52 HD21 0.16 0.01 -0.00 -0.04 7.03 7.15 1hqtA1 ASN 52 HD22 0.06 0.37 0.03 -0.04 7.74 8.16 1hqtA1 GLU 53 H 0.06 -0.00 0.15 -0.55 8.60 8.26 1hqtA1 GLU 53 HA 0.05 0.14 0.37 -0.75 4.29 4.09 1hqtA1 GLU 53 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 1hqtA1 GLU 53 HB3 0.02 0.15 -0.05 -0.04 1.99 2.06 1hqtA1 GLU 53 HG2 0.05 0.06 -0.04 -0.04 2.34 2.36 1hqtA1 GLU 53 HG3 0.04 -0.02 -0.07 -0.04 2.34 2.25 1hqtA1 LEU 54 H 0.03 0.01 -0.29 -0.55 8.37 7.57 1hqtA1 LEU 54 HA 0.01 0.29 0.44 -0.75 4.35 4.34 1hqtA1 LEU 54 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 1hqtA1 LEU 54 HB3 0.02 -0.09 0.06 -0.04 1.64 1.59 1hqtA1 LEU 54 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 1hqtA1 LEU 54 HD13 0.01 0.04 0.04 -0.04 0.93 0.97 1hqtA1 LEU 54 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1hqtA1 GLU 55 H 0.02 0.09 -0.13 -0.55 8.60 8.04 1hqtA1 GLU 55 HA 0.01 0.10 0.43 -0.75 4.29 4.07 1hqtA1 GLU 55 HB2 0.02 0.16 0.13 -0.04 2.09 2.37 1hqtA1 GLU 55 HB3 0.01 -0.12 0.10 -0.04 1.99 1.94 1hqtA1 GLU 55 HG2 0.01 -0.17 0.18 -0.04 2.34 2.32 1hqtA1 GLU 55 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 1hqtA1 ILE 56 H 0.03 0.27 -0.41 -0.55 8.25 7.58 1hqtA1 ILE 56 HA 0.02 0.01 0.42 -0.75 4.18 3.88 1hqtA1 ILE 56 HB 0.03 0.12 0.07 -0.04 1.89 2.06 1hqtA1 ILE 56 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.41 1hqtA1 ILE 56 HG13 0.05 0.31 0.02 -0.04 1.21 1.54 1hqtA1 ILE 56 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1hqtA1 ILE 56 HD13 0.09 -0.03 -0.14 -0.04 0.88 0.75 1hqtA1 GLY 57 H 0.01 0.47 -0.20 -0.55 8.43 8.17 1hqtA1 GLY 57 HA2 -0.01 0.15 0.44 -0.51 4.01 4.08 1hqtA1 GLY 57 HA3 -0.00 0.37 0.38 -0.51 4.01 4.24 1hqtA1 GLU 58 H 0.01 0.22 -0.30 -0.55 8.60 7.98 1hqtA1 GLU 58 HA 0.00 0.11 0.46 -0.75 4.29 4.11 1hqtA1 GLU 58 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1hqtA1 GLU 58 HB3 0.01 -0.03 0.03 -0.04 1.99 1.95 1hqtA1 GLU 58 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1hqtA1 GLU 58 HG3 0.01 0.23 0.07 -0.04 2.34 2.60 1hqtA1 ALA 59 H 0.01 0.32 -0.22 -0.55 8.40 7.95 1hqtA1 ALA 59 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1hqtA1 ALA 59 HB3 0.01 -0.00 0.15 -0.04 1.41 1.52 1hqtA1 LEU 60 H 0.00 0.54 -0.09 -0.55 8.37 8.28 1hqtA1 LEU 60 HA 0.01 -0.01 0.43 -0.75 4.35 4.03 1hqtA1 LEU 60 HB2 -0.01 0.20 0.10 -0.04 1.64 1.89 1hqtA1 LEU 60 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.64 1hqtA1 LEU 60 HG 0.00 0.06 0.04 -0.04 1.64 1.71 1hqtA1 LEU 60 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1hqtA1 LEU 60 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1hqtA1 GLN 61 H 0.00 0.28 -0.49 -0.55 8.47 7.72 1hqtA1 GLN 61 HA -0.00 0.13 0.56 -0.75 4.36 4.30 1hqtA1 GLN 61 HB2 0.00 0.06 0.24 -0.04 2.15 2.41 1hqtA1 GLN 61 HB3 0.00 -0.11 0.06 -0.04 2.02 1.93 1hqtA1 GLN 61 HG2 -0.01 0.20 0.09 -0.04 2.40 2.64 1hqtA1 GLN 61 HG3 -0.00 -0.13 0.04 -0.04 2.39 2.26 1hqtA1 GLN 61 HE21 -0.01 -0.10 0.11 -0.04 6.97 6.93 1hqtA1 GLN 61 HE22 -0.01 0.23 0.15 -0.04 7.69 8.02 1hqtA1 GLU 62 H 0.01 0.33 -0.52 -0.55 8.60 7.87 1hqtA1 GLU 62 HA 0.01 0.18 0.91 -0.75 4.29 4.63 1hqtA1 GLU 62 HB2 0.01 -0.08 0.17 -0.04 2.09 2.15 1hqtA1 GLU 62 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1hqtA1 GLU 62 HG2 0.01 0.36 0.14 -0.04 2.34 2.81 1hqtA1 GLU 62 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 1hqtA1 THR 63 H 0.01 0.14 -0.06 -0.55 8.28 7.82 1hqtA1 THR 63 HA 0.02 0.10 0.92 -0.75 4.39 4.67 1hqtA1 THR 63 HB 0.02 0.03 -0.00 -0.04 4.32 4.33 1hqtA1 THR 63 HG23 0.03 -0.01 0.00 -0.04 1.22 1.20 1hqtA1 VAL 64 H 0.01 0.41 0.20 -0.55 8.24 8.31 1hqtA1 VAL 64 HA 0.01 0.39 1.09 -0.75 4.13 4.86 1hqtA1 VAL 64 HB -0.00 0.10 0.19 -0.04 2.12 2.37 1hqtA1 VAL 64 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 1hqtA1 VAL 64 HG23 0.02 -0.02 -0.18 -0.04 0.95 0.72 1hqtA1 GLY 65 H 0.01 0.48 0.20 -0.55 8.43 8.58 1hqtA1 GLY 65 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 1hqtA1 GLY 65 HA3 0.01 0.16 0.56 -0.51 4.01 4.23 1hqtA1 PRO 66 HA 0.01 0.07 0.36 -0.51 4.44 4.38 1hqtA1 PRO 66 HB2 0.01 0.04 0.15 -0.04 2.28 2.44 1hqtA1 PRO 66 HB3 0.01 0.00 0.15 -0.04 2.02 2.14 1hqtA1 PRO 66 HG2 0.01 0.05 -0.03 -0.04 2.03 2.01 1hqtA1 PRO 66 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1hqtA1 PRO 66 HD2 0.01 0.17 0.23 -0.04 3.68 4.05 1hqtA1 PRO 66 HD3 0.01 0.11 0.21 -0.04 3.65 3.95 1hqtA1 GLY 67 H 0.01 -0.11 -1.06 -0.55 8.43 6.72 1hqtA1 GLY 67 HA2 0.01 0.17 0.80 -0.51 4.01 4.47 1hqtA1 GLY 67 HA3 0.01 -0.06 0.16 -0.51 4.01 3.61 1hqtA1 LYS 68 H 0.01 -0.11 -0.14 -0.55 8.42 7.62 1hqtA1 LYS 68 HA 0.01 0.07 0.25 -0.75 4.32 3.90 1hqtA1 LYS 68 HB2 0.01 0.03 -0.35 -0.04 1.87 1.52 1hqtA1 LYS 68 HB3 0.01 -0.01 -0.08 -0.04 1.79 1.67 1hqtA1 LYS 68 HG2 0.01 -0.06 -0.72 -0.04 1.46 0.65 1hqtA1 LYS 68 HG3 0.01 0.04 -0.27 -0.04 1.46 1.20 1hqtA1 LYS 68 HD2 0.01 -0.23 -0.18 -0.04 1.69 1.25 1hqtA1 LYS 68 HD3 0.01 -0.04 -0.69 -0.04 1.68 0.92 1hqtA1 LYS 68 HE2 0.01 0.22 -0.32 -0.04 2.99 2.86 1hqtA1 LYS 68 HE3 0.01 0.01 -0.12 -0.04 2.99 2.84 1hqtA1 ALA 69 H 0.02 0.16 0.13 -0.55 8.40 8.15 1hqtA1 ALA 69 HA 0.01 0.13 0.56 -0.75 4.34 4.29 1hqtA1 ALA 69 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1hqtA1 VAL 70 H 0.02 0.17 -0.18 -0.55 8.24 7.69 1hqtA1 VAL 70 HA 0.02 0.26 0.99 -0.75 4.13 4.64 1hqtA1 VAL 70 HB 0.02 0.07 0.09 -0.04 2.12 2.26 1hqtA1 VAL 70 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 1hqtA1 VAL 70 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 1hqtA1 PRO 71 HA 0.02 0.03 0.40 -0.51 4.44 4.38 1hqtA1 PRO 71 HB2 0.02 -0.06 0.03 -0.04 2.28 2.23 1hqtA1 PRO 71 HB3 0.02 -0.00 0.04 -0.04 2.02 2.03 1hqtA1 PRO 71 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 1hqtA1 PRO 71 HG3 0.01 0.09 -0.04 -0.04 2.03 2.05 1hqtA1 PRO 71 HD2 0.02 0.13 0.17 -0.04 3.68 3.96 1hqtA1 PRO 71 HD3 0.02 0.33 -0.00 -0.04 3.65 3.95 1hqtA1 ARG 72 H 0.03 0.11 0.11 -0.55 8.46 8.16 1hqtA1 ARG 72 HA 0.02 0.14 0.33 -0.75 4.34 4.07 1hqtA1 ARG 72 HB2 0.02 0.03 0.08 -0.04 1.90 2.00 1hqtA1 ARG 72 HB3 0.06 -0.06 0.10 -0.04 1.80 1.86 1hqtA1 ARG 72 HG2 0.10 -0.03 -0.02 -0.04 1.67 1.67 1hqtA1 ARG 72 HG3 0.14 0.05 -0.32 -0.04 1.67 1.50 1hqtA1 ARG 72 HD2 -0.05 0.02 0.10 -0.04 3.22 3.24 1hqtA1 ARG 72 HD3 -0.06 0.05 0.02 -0.04 3.22 3.19 1hqtA1 GLU 73 H 0.05 0.02 -0.22 -0.55 8.60 7.90 1hqtA1 GLU 73 HA 0.12 0.13 0.45 -0.75 4.29 4.23 1hqtA1 GLU 73 HB2 0.04 -0.05 0.06 -0.04 2.09 2.10 1hqtA1 GLU 73 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 1hqtA1 GLU 73 HG2 0.00 -0.03 0.00 -0.04 2.34 2.27 1hqtA1 GLU 73 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 1hqtA1 GLU 74 H 0.04 0.35 -0.49 -0.55 8.60 7.95 1hqtA1 GLU 74 HA 0.04 0.13 0.71 -0.75 4.29 4.42 1hqtA1 GLU 74 HB2 0.03 0.11 0.07 -0.04 2.09 2.25 1hqtA1 GLU 74 HB3 0.03 0.03 0.15 -0.04 1.99 2.15 1hqtA1 GLU 74 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 1hqtA1 GLU 74 HG3 0.02 -0.14 -0.13 -0.04 2.34 2.05 1hqtA1 LEU 75 H 0.05 0.29 -0.35 -0.55 8.37 7.82 1hqtA1 LEU 75 HA 0.09 0.27 0.93 -0.75 4.35 4.89 1hqtA1 LEU 75 HB2 0.04 0.01 -0.08 -0.04 1.64 1.57 1hqtA1 LEU 75 HB3 0.01 0.08 0.06 -0.04 1.64 1.75 1hqtA1 LEU 75 HG 0.04 -0.09 -0.36 -0.04 1.64 1.19 1hqtA1 LEU 75 HD13 0.10 0.07 -0.18 -0.04 0.93 0.88 1hqtA1 LEU 75 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.71 1hqtA1 PHE 76 H 0.21 0.67 0.30 -0.55 8.34 8.97 1hqtA1 PHE 76 HA -0.01 0.11 0.90 -0.75 4.62 4.87 1hqtA1 PHE 76 HB2 -0.05 0.16 0.05 -0.04 3.15 3.26 1hqtA1 PHE 76 HB3 -0.09 -0.10 0.30 -0.04 3.06 3.12 1hqtA1 PHE 76 HD2 -0.13 0.06 -0.20 -0.04 7.28 6.98 1hqtA1 PHE 76 HE2 -0.08 -0.07 -0.28 -0.04 7.38 6.91 1hqtA1 PHE 76 HZ -0.07 -0.04 -0.25 -0.04 7.32 6.92 1hqtA1 VAL 77 H -0.27 0.17 0.12 -0.55 8.24 7.72 1hqtA1 VAL 77 HA 0.10 0.26 1.08 -0.75 4.13 4.82 1hqtA1 VAL 77 HB -0.19 -0.07 0.15 -0.04 2.12 1.97 1hqtA1 VAL 77 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.73 1hqtA1 VAL 77 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.73 1hqtA1 THR 78 H 0.16 0.62 0.36 -0.55 8.28 8.87 1hqtA1 THR 78 HA 0.05 0.32 1.12 -0.75 4.39 5.13 1hqtA1 THR 78 HB 0.22 -0.08 0.10 -0.04 4.32 4.52 1hqtA1 THR 78 HG23 0.11 -0.00 -0.16 -0.04 1.22 1.13 1hqtA1 SER 79 H 0.12 0.56 0.35 -0.55 8.46 8.95 1hqtA1 SER 79 HA 0.03 0.28 0.37 -0.75 4.49 4.42 1hqtA1 SER 79 HB2 0.03 0.11 -0.31 -0.04 3.95 3.74 1hqtA1 SER 79 HB3 0.15 0.04 -0.10 -0.04 3.93 3.99 1hqtA1 LYS 80 H 0.01 -0.02 0.21 -0.55 8.42 8.07 1hqtA1 LYS 80 HA -0.25 0.30 1.11 -0.75 4.32 4.72 1hqtA1 LYS 80 HB2 -0.27 -0.19 -0.03 -0.04 1.87 1.33 1hqtA1 LYS 80 HB3 -0.28 0.10 -0.08 -0.04 1.79 1.50 1hqtA1 LYS 80 HG2 -0.22 0.09 -0.38 -0.04 1.46 0.91 1hqtA1 LYS 80 HG3 -0.27 0.10 -0.22 -0.04 1.46 1.04 1hqtA1 LYS 80 HD2 -1.48 -0.11 -0.12 -0.04 1.69 -0.06 1hqtA1 LYS 80 HD3 -0.77 0.07 -0.18 -0.04 1.68 0.75 1hqtA1 LYS 80 HE2 -0.30 -0.01 -0.17 -0.04 2.99 2.46 1hqtA1 LYS 80 HE3 -0.17 0.03 -0.22 -0.04 2.99 2.59 1hqtA1 LEU 81 H -0.34 0.77 0.37 -0.55 8.37 8.62 1hqtA1 LEU 81 HA 0.09 0.05 0.63 -0.75 4.35 4.37 1hqtA1 LEU 81 HB2 -0.44 0.05 0.03 -0.04 1.64 1.23 1hqtA1 LEU 81 HB3 -0.22 -0.07 0.21 -0.04 1.64 1.52 1hqtA1 LEU 81 HG 0.06 0.11 -0.26 -0.04 1.64 1.51 1hqtA1 LEU 81 HD13 0.13 0.04 0.02 -0.04 0.93 1.07 1hqtA1 LEU 81 HD23 -0.13 0.04 -0.05 -0.04 0.89 0.71 1hqtA1 TRP 82 H 0.33 0.13 0.17 -0.55 7.97 8.06 1hqtA1 TRP 82 HA 0.04 0.08 0.43 -0.75 4.62 4.42 1hqtA1 TRP 82 HB2 -0.00 -0.04 0.12 -0.04 3.23 3.26 1hqtA1 TRP 82 HB3 0.00 0.04 0.04 -0.04 3.23 3.27 1hqtA1 TRP 82 HD1 -0.08 0.05 -0.02 -0.04 7.22 7.13 1hqtA1 TRP 82 HE1 -0.32 0.83 0.25 -0.04 10.20 10.93 1hqtA1 TRP 82 HE3 -0.13 -0.02 0.01 -0.04 7.59 7.41 1hqtA1 TRP 82 HZ2 -0.51 0.12 0.01 -0.04 7.44 7.02 1hqtA1 TRP 82 HZ3 -0.47 0.04 -0.05 -0.04 7.13 6.61 1hqtA1 TRP 82 HH2 0.09 0.03 -0.03 -0.04 7.19 7.25 1hqtA1 ASN 83 H -2.71 0.17 0.15 -0.55 8.53 5.59 1hqtA1 ASN 83 HA -0.86 0.20 0.41 -0.75 4.76 3.74 1hqtA1 ASN 83 HB2 -2.08 0.05 0.05 -0.04 2.88 0.86 1hqtA1 ASN 83 HB3 -1.39 0.03 0.11 -0.04 2.79 1.50 1hqtA1 ASN 83 HD21 -1.56 0.00 -0.02 -0.04 7.03 5.41 1hqtA1 ASN 83 HD22 -2.38 0.02 -0.02 -0.04 7.74 5.33 1hqtA1 THR 84 H -0.48 0.07 -0.29 -0.55 8.28 7.03 1hqtA1 THR 84 HA -0.00 0.33 0.50 -0.75 4.39 4.47 1hqtA1 THR 84 HB 0.14 0.04 0.07 -0.04 4.32 4.53 1hqtA1 THR 84 HG23 0.24 0.05 -0.14 -0.04 1.22 1.33 1hqtA1 LYS 85 H 0.08 0.38 -0.63 -0.55 8.42 7.69 1hqtA1 LYS 85 HA 0.14 0.14 0.83 -0.75 4.32 4.67 1hqtA1 LYS 85 HB2 0.17 0.05 0.01 -0.04 1.87 2.05 1hqtA1 LYS 85 HB3 0.14 0.03 -0.01 -0.04 1.79 1.90 1hqtA1 LYS 85 HG2 0.21 -0.15 -0.38 -0.04 1.46 1.09 1hqtA1 LYS 85 HG3 0.18 -0.03 -0.07 -0.04 1.46 1.50 1hqtA1 LYS 85 HD2 0.11 -0.00 -0.04 -0.04 1.69 1.72 1hqtA1 LYS 85 HD3 0.12 0.22 -0.14 -0.04 1.68 1.85 1hqtA1 LYS 85 HE2 0.16 -0.00 -0.11 -0.04 2.99 2.99 1hqtA1 LYS 85 HE3 0.12 -0.04 -0.06 -0.04 2.99 2.97 1hqtA1 HIS 86 H 0.21 0.19 -0.22 -0.55 8.41 8.04 1hqtA1 HIS 86 HA 0.04 0.18 0.54 -0.75 4.63 4.63 1hqtA1 HIS 86 HB2 0.03 0.00 0.03 -0.04 3.26 3.28 1hqtA1 HIS 86 HB3 0.05 -0.04 -0.11 -0.04 3.20 3.06 1hqtA1 HIS 86 HD2 0.03 0.03 -0.29 -0.04 6.97 6.69 1hqtA1 HIS 86 HE1 -0.16 -0.08 -0.23 -0.04 7.75 7.24 1hqtA1 HIS 87 H 0.24 0.05 -0.15 -0.55 8.41 8.01 1hqtA1 HIS 87 HA 0.09 0.11 0.42 -0.75 4.63 4.49 1hqtA1 HIS 87 HB2 0.08 0.03 0.11 -0.04 3.26 3.43 1hqtA1 HIS 87 HB3 0.07 -0.08 0.08 -0.04 3.20 3.22 1hqtA1 HIS 87 HD2 0.06 -0.01 0.04 -0.04 6.97 7.01 1hqtA1 HIS 87 HE1 0.03 0.06 0.01 -0.04 7.75 7.82 1hqtA1 PRO 88 HA 0.00 0.12 0.36 -0.51 4.44 4.41 1hqtA1 PRO 88 HB2 -0.08 -0.03 0.07 -0.04 2.28 2.20 1hqtA1 PRO 88 HB3 -0.03 0.09 0.08 -0.04 2.02 2.11 1hqtA1 PRO 88 HG2 -0.15 0.02 0.06 -0.04 2.03 1.92 1hqtA1 PRO 88 HG3 -0.07 0.17 -0.07 -0.04 2.03 2.03 1hqtA1 PRO 88 HD2 -0.98 0.04 0.19 -0.04 3.68 2.89 1hqtA1 PRO 88 HD3 -0.23 0.15 0.21 -0.04 3.65 3.75 1hqtA1 GLU 89 H 0.45 0.04 -0.31 -0.55 8.60 8.23 1hqtA1 GLU 89 HA 0.10 0.11 0.38 -0.75 4.29 4.13 1hqtA1 GLU 89 HB2 0.33 -0.03 0.07 -0.04 2.09 2.41 1hqtA1 GLU 89 HB3 0.13 -0.02 -0.01 -0.04 1.99 2.06 1hqtA1 GLU 89 HG2 0.05 0.02 -0.04 -0.04 2.34 2.33 1hqtA1 GLU 89 HG3 0.08 0.03 0.04 -0.04 2.34 2.44 1hqtA1 ASP 90 H 0.19 0.14 -0.20 -0.55 8.40 7.98 1hqtA1 ASP 90 HA 0.07 0.06 0.45 -0.75 4.63 4.46 1hqtA1 ASP 90 HB2 0.14 0.08 -0.02 -0.04 2.71 2.87 1hqtA1 ASP 90 HB3 0.10 -0.02 0.05 -0.04 2.70 2.80 1hqtA1 VAL 91 H 0.09 0.33 -0.38 -0.55 8.24 7.73 1hqtA1 VAL 91 HA 0.09 0.03 0.29 -0.75 4.13 3.79 1hqtA1 VAL 91 HB 0.03 0.13 0.03 -0.04 2.12 2.27 1hqtA1 VAL 91 HG13 0.03 -0.02 -0.30 -0.04 0.97 0.63 1hqtA1 VAL 91 HG23 0.02 0.05 -0.13 -0.04 0.95 0.86 1hqtA1 GLU 92 H 0.04 0.27 -0.14 -0.55 8.60 8.22 1hqtA1 GLU 92 HA 0.02 0.05 0.49 -0.75 4.29 4.10 1hqtA1 GLU 92 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1hqtA1 GLU 92 HB3 0.02 0.08 0.07 -0.04 1.99 2.11 1hqtA1 GLU 92 HG2 -0.00 -0.06 -0.19 -0.04 2.34 2.05 1hqtA1 GLU 92 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 1hqtA1 PRO 93 HA 0.02 0.04 0.47 -0.51 4.44 4.46 1hqtA1 PRO 93 HB2 0.05 0.06 0.08 -0.04 2.28 2.43 1hqtA1 PRO 93 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 1hqtA1 PRO 93 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1hqtA1 PRO 93 HG3 0.03 0.00 0.05 -0.04 2.03 2.07 1hqtA1 PRO 93 HD2 0.06 0.08 -0.34 -0.04 3.68 3.44 1hqtA1 PRO 93 HD3 0.04 0.07 0.10 -0.04 3.65 3.82 1hqtA1 ALA 94 H 0.07 0.73 -0.19 -0.55 8.40 8.46 1hqtA1 ALA 94 HA 0.08 -0.03 0.40 -0.75 4.34 4.04 1hqtA1 ALA 94 HB3 0.14 0.01 0.06 -0.04 1.41 1.59 1hqtA1 LEU 95 H 0.07 0.54 -0.13 -0.55 8.37 8.30 1hqtA1 LEU 95 HA -0.16 -0.04 0.39 -0.75 4.35 3.78 1hqtA1 LEU 95 HB2 -0.06 0.01 0.06 -0.04 1.64 1.61 1hqtA1 LEU 95 HB3 -0.07 0.09 0.18 -0.04 1.64 1.80 1hqtA1 LEU 95 HG -0.34 -0.00 -0.12 -0.04 1.64 1.13 1hqtA1 LEU 95 HD13 -0.14 0.03 -0.37 -0.04 0.93 0.40 1hqtA1 LEU 95 HD23 -0.87 -0.03 -0.08 -0.04 0.89 -0.13 1hqtA1 ARG 96 H -0.03 0.76 -0.02 -0.55 8.46 8.62 1hqtA1 ARG 96 HA -0.06 0.06 0.36 -0.75 4.34 3.95 1hqtA1 ARG 96 HB2 -0.01 0.06 0.18 -0.04 1.90 2.08 1hqtA1 ARG 96 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 1hqtA1 ARG 96 HG2 -0.03 0.06 0.06 -0.04 1.67 1.72 1hqtA1 ARG 96 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.53 1hqtA1 ARG 96 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1hqtA1 ARG 96 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 1hqtA1 LYS 97 H 0.00 0.64 -0.19 -0.55 8.42 8.31 1hqtA1 LYS 97 HA 0.00 -0.00 0.38 -0.75 4.32 3.94 1hqtA1 LYS 97 HB2 0.03 0.28 0.19 -0.04 1.87 2.33 1hqtA1 LYS 97 HB3 0.03 0.00 0.08 -0.04 1.79 1.86 1hqtA1 LYS 97 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 1hqtA1 LYS 97 HG3 0.03 -0.03 0.01 -0.04 1.46 1.44 1hqtA1 LYS 97 HD2 0.02 -0.04 -0.13 -0.04 1.69 1.49 1hqtA1 LYS 97 HD3 0.01 -0.04 0.10 -0.04 1.68 1.70 1hqtA1 LYS 97 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1hqtA1 LYS 97 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 1hqtA1 THR 98 H -0.01 0.49 -0.22 -0.55 8.28 7.99 1hqtA1 THR 98 HA -0.01 -0.12 0.39 -0.75 4.39 3.90 1hqtA1 THR 98 HB -0.08 0.28 0.16 -0.04 4.32 4.63 1hqtA1 THR 98 HG23 -0.05 -0.02 -0.21 -0.04 1.22 0.90 1hqtA1 LEU 99 H -0.08 0.51 -0.22 -0.55 8.37 8.04 1hqtA1 LEU 99 HA -0.09 -0.03 0.32 -0.75 4.35 3.80 1hqtA1 LEU 99 HB2 -0.06 0.11 0.12 -0.04 1.64 1.77 1hqtA1 LEU 99 HB3 -0.06 0.23 -0.02 -0.04 1.64 1.75 1hqtA1 LEU 99 HG -0.15 0.07 -0.13 -0.04 1.64 1.39 1hqtA1 LEU 99 HD13 -0.07 0.02 -0.15 -0.04 0.93 0.68 1hqtA1 LEU 99 HD23 -0.15 -0.03 -0.33 -0.04 0.89 0.34 1hqtA1 ALA 100 H -0.03 0.57 -0.15 -0.55 8.40 8.25 1hqtA1 ALA 100 HA -0.02 0.05 0.42 -0.75 4.34 4.04 1hqtA1 ALA 100 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1hqtA1 ASP 101 H -0.01 0.62 0.03 -0.55 8.40 8.49 1hqtA1 ASP 101 HA -0.00 0.00 0.36 -0.75 4.63 4.24 1hqtA1 ASP 101 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 1hqtA1 ASP 101 HB3 0.01 -0.22 -0.30 -0.04 2.70 2.14 1hqtA1 LEU 102 H -0.02 0.67 -0.21 -0.55 8.37 8.26 1hqtA1 LEU 102 HA -0.01 0.02 0.49 -0.75 4.35 4.09 1hqtA1 LEU 102 HB2 -0.06 0.08 0.03 -0.04 1.64 1.66 1hqtA1 LEU 102 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1hqtA1 LEU 102 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 1hqtA1 LEU 102 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.65 1hqtA1 LEU 102 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 1hqtA1 GLN 103 H -0.03 0.27 -0.65 -0.55 8.47 7.52 1hqtA1 GLN 103 HA -0.02 0.02 0.35 -0.75 4.36 3.96 1hqtA1 GLN 103 HB2 -0.02 0.15 -0.15 -0.04 2.15 2.09 1hqtA1 GLN 103 HB3 -0.02 -0.09 0.22 -0.04 2.02 2.10 1hqtA1 GLN 103 HG2 -0.01 -0.05 0.05 -0.04 2.40 2.35 1hqtA1 GLN 103 HG3 -0.01 0.15 -0.11 -0.04 2.39 2.38 1hqtA1 GLN 103 HE21 -0.00 -0.11 -0.22 -0.04 6.97 6.60 1hqtA1 GLN 103 HE22 -0.00 -0.00 -0.31 -0.04 7.69 7.34 1hqtA1 LEU 104 H -0.06 0.37 -0.03 -0.55 8.37 8.11 1hqtA1 LEU 104 HA -0.07 0.17 0.85 -0.75 4.35 4.55 1hqtA1 LEU 104 HB2 -0.15 -0.07 -0.12 -0.04 1.64 1.26 1hqtA1 LEU 104 HB3 -0.25 -0.03 0.08 -0.04 1.64 1.40 1hqtA1 LEU 104 HG -0.08 0.24 -0.43 -0.04 1.64 1.32 1hqtA1 LEU 104 HD13 -0.16 -0.03 -0.07 -0.04 0.93 0.63 1hqtA1 LEU 104 HD23 -0.11 0.04 -0.01 -0.04 0.89 0.77 1hqtA1 GLU 105 H -0.05 0.14 0.15 -0.55 8.60 8.29 1hqtA1 GLU 105 HA 0.01 0.14 0.70 -0.75 4.29 4.38 1hqtA1 GLU 105 HB2 0.22 0.03 -0.00 -0.04 2.09 2.30 1hqtA1 GLU 105 HB3 0.07 0.01 0.09 -0.04 1.99 2.11 1hqtA1 GLU 105 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1hqtA1 GLU 105 HG3 0.06 -0.01 0.01 -0.04 2.34 2.35 1hqtA1 TYR 106 H -0.24 0.13 0.04 -0.55 8.29 7.67 1hqtA1 TYR 106 HA -0.10 0.26 0.52 -0.75 4.56 4.49 1hqtA1 TYR 106 HB2 -0.09 0.04 -0.17 -0.04 3.06 2.79 1hqtA1 TYR 106 HB3 -0.07 0.16 -0.21 -0.04 2.98 2.82 1hqtA1 TYR 106 HD2 -0.09 0.02 -0.31 -0.04 7.15 6.73 1hqtA1 TYR 106 HE2 -0.09 -0.02 -0.11 -0.04 6.85 6.59 1hqtA1 LEU 107 H -0.06 0.51 0.24 -0.55 8.37 8.51 1hqtA1 LEU 107 HA -0.28 0.14 0.74 -0.75 4.35 4.20 1hqtA1 LEU 107 HB2 -0.20 0.06 0.04 -0.04 1.64 1.51 1hqtA1 LEU 107 HB3 -0.11 -0.05 -0.16 -0.04 1.64 1.28 1hqtA1 LEU 107 HG -0.10 0.03 -0.17 -0.04 1.64 1.36 1hqtA1 LEU 107 HD13 -0.17 0.02 -0.25 -0.04 0.93 0.49 1hqtA1 LEU 107 HD23 -0.29 -0.02 -0.14 -0.04 0.89 0.39 1hqtA1 ASP 108 H -0.30 0.50 0.32 -0.55 8.40 8.37 1hqtA1 ASP 108 HA -0.15 0.10 0.70 -0.75 4.63 4.52 1hqtA1 ASP 108 HB2 -1.22 0.02 0.07 -0.04 2.71 1.55 1hqtA1 ASP 108 HB3 -1.35 0.02 0.07 -0.04 2.70 1.40 1hqtA1 LEU 109 H -0.16 0.33 0.10 -0.55 8.37 8.10 1hqtA1 LEU 109 HA 0.01 0.27 0.60 -0.75 4.35 4.47 1hqtA1 LEU 109 HB2 0.18 0.12 -0.34 -0.04 1.64 1.55 1hqtA1 LEU 109 HB3 0.15 -0.06 -0.11 -0.04 1.64 1.58 1hqtA1 LEU 109 HG 0.10 -0.07 -0.43 -0.04 1.64 1.20 1hqtA1 LEU 109 HD13 0.09 0.02 -0.40 -0.04 0.93 0.60 1hqtA1 LEU 109 HD23 0.21 -0.00 -0.27 -0.04 0.89 0.79 1hqtA1 TYR 110 H 0.10 0.64 0.22 -0.55 8.29 8.70 1hqtA1 TYR 110 HA -0.04 0.22 0.93 -0.75 4.56 4.91 1hqtA1 TYR 110 HB2 -0.07 0.00 -0.12 -0.04 3.06 2.83 1hqtA1 TYR 110 HB3 -0.10 0.01 0.08 -0.04 2.98 2.93 1hqtA1 TYR 110 HD2 -0.07 0.07 -0.12 -0.04 7.15 6.98 1hqtA1 TYR 110 HE2 -0.03 -0.02 -0.25 -0.04 6.85 6.51 1hqtA1 LEU 111 H -0.12 0.60 0.32 -0.55 8.37 8.63 1hqtA1 LEU 111 HA -0.09 0.29 0.94 -0.75 4.35 4.74 1hqtA1 LEU 111 HB2 -0.14 -0.05 -0.15 -0.04 1.64 1.25 1hqtA1 LEU 111 HB3 -0.10 0.04 -0.36 -0.04 1.64 1.17 1hqtA1 LEU 111 HG 0.02 -0.05 -0.40 -0.04 1.64 1.16 1hqtA1 LEU 111 HD13 -0.00 0.01 -0.27 -0.04 0.93 0.62 1hqtA1 LEU 111 HD23 0.02 0.01 -0.35 -0.04 0.89 0.52 1hqtA1 MET 112 H -0.09 0.47 0.30 -0.55 8.47 8.61 1hqtA1 MET 112 HA -0.15 0.04 0.69 -0.75 4.52 4.35 1hqtA1 MET 112 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 1hqtA1 MET 112 HB3 0.03 -0.07 0.12 -0.04 2.03 2.07 1hqtA1 MET 112 HG2 -0.01 0.08 -0.02 -0.04 2.63 2.64 1hqtA1 MET 112 HG3 -0.22 -0.02 0.02 -0.04 2.56 2.30 1hqtA1 MET 112 HE3 0.27 0.03 0.01 -0.04 2.10 2.37 1hqtA1 HIS 113 H 0.08 0.51 0.22 -0.55 8.41 8.68 1hqtA1 HIS 113 HA -0.16 -0.00 0.25 -0.75 4.63 3.96 1hqtA1 HIS 113 HB2 0.11 0.08 -0.11 -0.04 3.26 3.30 1hqtA1 HIS 113 HB3 0.16 -0.04 -0.01 -0.04 3.20 3.27 1hqtA1 HIS 113 HD2 -0.48 0.08 0.00 -0.04 6.97 6.53 1hqtA1 HIS 113 HE1 -0.48 -0.10 -0.10 -0.04 7.75 7.03 1hqtA1 TRP 114 H 0.15 0.21 -0.06 -0.55 7.97 7.73 1hqtA1 TRP 114 HA -0.15 0.38 0.70 -0.75 4.62 4.79 1hqtA1 TRP 114 HB2 -0.85 -0.01 0.03 -0.04 3.23 2.35 1hqtA1 TRP 114 HB3 -1.13 -0.06 0.13 -0.04 3.23 2.13 1hqtA1 TRP 114 HD1 -0.56 -0.17 -0.23 -0.04 7.22 6.23 1hqtA1 TRP 114 HE1 -0.03 -0.07 -0.07 -0.04 10.20 9.99 1hqtA1 TRP 114 HE3 -0.37 0.05 0.17 -0.04 7.59 7.40 1hqtA1 TRP 114 HZ2 0.25 -0.03 0.00 -0.04 7.44 7.62 1hqtA1 TRP 114 HZ3 -0.09 -0.03 0.08 -0.04 7.13 7.04 1hqtA1 TRP 114 HH2 0.52 0.10 0.08 -0.04 7.19 7.84 1hqtA1 PRO 115 HA -0.10 0.05 0.56 -0.51 4.44 4.44 1hqtA1 PRO 115 HB2 -0.68 0.00 0.10 -0.04 2.28 1.66 1hqtA1 PRO 115 HB3 -2.56 -0.06 0.09 -0.04 2.02 -0.55 1hqtA1 PRO 115 HG2 -0.22 0.15 0.18 -0.04 2.03 2.10 1hqtA1 PRO 115 HG3 -0.58 0.01 0.20 -0.04 2.03 1.62 1hqtA1 PRO 115 HD2 -0.01 0.03 0.32 -0.04 3.68 3.97 1hqtA1 PRO 115 HD3 -0.28 0.31 0.08 -0.04 3.65 3.71 1hqtA1 TYR 116 H -0.57 0.08 -0.15 -0.55 8.29 7.10 1hqtA1 TYR 116 HA -0.22 0.17 0.87 -0.75 4.56 4.63 1hqtA1 TYR 116 HB2 -1.73 0.03 0.02 -0.04 3.06 1.33 1hqtA1 TYR 116 HB3 -0.50 0.01 -0.17 -0.04 2.98 2.28 1hqtA1 TYR 116 HD2 -0.39 0.12 -0.22 -0.04 7.15 6.62 1hqtA1 TYR 116 HE2 -0.32 -0.01 -0.01 -0.04 6.85 6.47 1hqtA1 ALA 117 H -0.09 0.17 0.11 -0.55 8.40 8.05 1hqtA1 ALA 117 HA -0.78 0.23 0.96 -0.75 4.34 3.99 1hqtA1 ALA 117 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.28 1hqtA1 PHE 118 H -0.18 0.67 0.07 -0.55 8.34 8.36 1hqtA1 PHE 118 HA 0.10 0.06 0.76 -0.75 4.62 4.79 1hqtA1 PHE 118 HB2 -0.21 -0.13 -0.31 -0.04 3.15 2.47 1hqtA1 PHE 118 HB3 -0.01 0.17 -0.07 -0.04 3.06 3.11 1hqtA1 PHE 118 HD2 0.11 0.20 -0.21 -0.04 7.28 7.33 1hqtA1 PHE 118 HE2 0.36 -0.01 -0.06 -0.04 7.38 7.63 1hqtA1 PHE 118 HZ 0.17 -0.05 -0.05 -0.04 7.32 7.35 1hqtA1 GLU 119 H 0.10 0.50 0.14 -0.55 8.60 8.79 1hqtA1 GLU 119 HA 0.09 -0.12 0.34 -0.75 4.29 3.84 1hqtA1 GLU 119 HB2 0.02 0.35 0.23 -0.04 2.09 2.64 1hqtA1 GLU 119 HB3 0.03 -0.08 0.16 -0.04 1.99 2.06 1hqtA1 GLU 119 HG2 0.01 -0.07 0.04 -0.04 2.34 2.29 1hqtA1 GLU 119 HG3 0.04 0.22 -0.04 -0.04 2.34 2.51 1hqtA1 ARG 120 H 0.07 -0.04 0.23 -0.55 8.46 8.16 1hqtA1 ARG 120 HA 0.09 0.29 0.58 -0.75 4.34 4.54 1hqtA1 ARG 120 HB2 0.06 0.02 0.20 -0.04 1.90 2.14 1hqtA1 ARG 120 HB3 0.07 -0.10 0.19 -0.04 1.80 1.92 1hqtA1 ARG 120 HG2 0.02 -0.04 0.06 -0.04 1.67 1.66 1hqtA1 ARG 120 HG3 0.02 0.04 -0.39 -0.04 1.67 1.31 1hqtA1 ARG 120 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 1hqtA1 ARG 120 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1hqtA1 GLY 121 H 0.08 0.27 0.25 -0.55 8.43 8.49 1hqtA1 GLY 121 HA2 0.05 0.00 0.30 -0.51 4.01 3.85 1hqtA1 GLY 121 HA3 0.06 0.17 0.78 -0.51 4.01 4.50 1hqtA1 ASP 122 H 0.05 0.15 0.13 -0.55 8.40 8.18 1hqtA1 ASP 122 HA 0.07 0.19 0.70 -0.75 4.63 4.83 1hqtA1 ASP 122 HB2 0.04 -0.00 0.08 -0.04 2.71 2.79 1hqtA1 ASP 122 HB3 0.05 0.03 0.13 -0.04 2.70 2.86 1hqtA1 ASN 123 H 0.08 0.09 -0.26 -0.55 8.53 7.89 1hqtA1 ASN 123 HA 0.09 0.21 0.74 -0.75 4.76 5.04 1hqtA1 ASN 123 HB2 0.07 -0.01 -0.00 -0.04 2.88 2.89 1hqtA1 ASN 123 HB3 0.08 0.04 0.04 -0.04 2.79 2.90 1hqtA1 ASN 123 HD21 0.09 0.14 -0.04 -0.04 7.03 7.19 1hqtA1 ASN 123 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.71 1hqtA1 PRO 124 HA 0.24 -0.01 0.28 -0.51 4.44 4.44 1hqtA1 PRO 124 HB2 -0.19 0.04 -0.01 -0.04 2.28 2.08 1hqtA1 PRO 124 HB3 -0.58 -0.06 0.07 -0.04 2.02 1.40 1hqtA1 PRO 124 HG2 -0.03 0.05 0.08 -0.04 2.03 2.08 1hqtA1 PRO 124 HG3 -0.05 0.02 0.03 -0.04 2.03 1.99 1hqtA1 PRO 124 HD2 0.10 0.06 0.19 -0.04 3.68 3.98 1hqtA1 PRO 124 HD3 0.06 0.60 0.38 -0.04 3.65 4.65 1hqtA1 PHE 125 H 0.22 0.06 -0.62 -0.55 8.34 7.45 1hqtA1 PHE 125 HA 0.29 0.19 0.76 -0.75 4.62 5.10 1hqtA1 PHE 125 HB2 0.12 -0.03 0.05 -0.04 3.15 3.26 1hqtA1 PHE 125 HB3 0.10 0.01 0.00 -0.04 3.06 3.13 1hqtA1 PHE 125 HD2 0.27 0.00 -0.07 -0.04 7.28 7.45 1hqtA1 PHE 125 HE2 0.36 0.00 -0.05 -0.04 7.38 7.65 1hqtA1 PHE 125 HZ 0.17 -0.04 -0.06 -0.04 7.32 7.35 1hqtA1 PRO 126 HA 0.03 0.01 0.57 -0.51 4.44 4.54 1hqtA1 PRO 126 HB2 -0.03 0.02 0.12 -0.04 2.28 2.35 1hqtA1 PRO 126 HB3 0.04 0.07 0.08 -0.04 2.02 2.16 1hqtA1 PRO 126 HG2 -0.21 -0.09 0.13 -0.04 2.03 1.83 1hqtA1 PRO 126 HG3 0.06 0.13 0.06 -0.04 2.03 2.24 1hqtA1 PRO 126 HD2 0.11 0.05 -0.00 -0.04 3.68 3.80 1hqtA1 PRO 126 HD3 0.18 0.46 -0.18 -0.04 3.65 4.07 1hqtA1 LYS 127 H -0.00 0.16 0.26 -0.55 8.42 8.28 1hqtA1 LYS 127 HA -0.12 0.38 0.73 -0.75 4.32 4.55 1hqtA1 LYS 127 HB2 -0.01 -0.03 -0.00 -0.04 1.87 1.78 1hqtA1 LYS 127 HB3 -0.05 -0.18 -0.13 -0.04 1.79 1.39 1hqtA1 LYS 127 HG2 -0.08 0.19 -0.36 -0.04 1.46 1.16 1hqtA1 LYS 127 HG3 -0.02 -0.06 -0.45 -0.04 1.46 0.89 1hqtA1 LYS 127 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1hqtA1 LYS 127 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.51 1hqtA1 LYS 127 HE2 0.08 0.19 0.01 -0.04 2.99 3.22 1hqtA1 LYS 127 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 1hqtA1 ASN 128 H -0.08 0.21 0.02 -0.55 8.53 8.14 1hqtA1 ASN 128 HA -0.03 0.10 0.66 -0.75 4.76 4.72 1hqtA1 ASN 128 HB2 -0.04 -0.01 0.02 -0.04 2.88 2.80 1hqtA1 ASN 128 HB3 -0.05 0.15 -0.19 -0.04 2.79 2.65 1hqtA1 ASN 128 HD21 -0.07 0.01 -0.05 -0.04 7.03 6.88 1hqtA1 ASN 128 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 1hqtA1 ALA 129 H -0.02 0.21 0.10 -0.55 8.40 8.14 1hqtA1 ALA 129 HA -0.02 0.08 0.40 -0.75 4.34 4.04 1hqtA1 ALA 129 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1hqtA1 ASP 130 H -0.04 0.17 0.38 -0.55 8.40 8.36 1hqtA1 ASP 130 HA -0.03 0.06 0.40 -0.75 4.63 4.30 1hqtA1 ASP 130 HB2 -0.04 0.02 0.12 -0.04 2.71 2.77 1hqtA1 ASP 130 HB3 -0.04 0.00 0.18 -0.04 2.70 2.80 1hqtA1 GLY 131 H -0.05 0.16 -1.06 -0.55 8.43 6.93 1hqtA1 GLY 131 HA2 -0.05 -0.05 0.13 -0.51 4.01 3.54 1hqtA1 GLY 131 HA3 -0.05 0.18 0.59 -0.51 4.01 4.22 1hqtA1 THR 132 H -0.08 0.07 -0.19 -0.55 8.28 7.52 1hqtA1 THR 132 HA -0.13 0.12 0.49 -0.75 4.39 4.12 1hqtA1 THR 132 HB -0.13 -0.03 -0.00 -0.04 4.32 4.12 1hqtA1 THR 132 HG23 -0.19 0.06 -0.02 -0.04 1.22 1.03 1hqtA1 ILE 133 H -0.28 0.11 0.14 -0.55 8.25 7.67 1hqtA1 ILE 133 HA -0.33 0.27 0.55 -0.75 4.18 3.91 1hqtA1 ILE 133 HB -0.67 -0.05 0.13 -0.04 1.89 1.26 1hqtA1 ILE 133 HG12 -0.19 -0.03 0.05 -0.04 1.49 1.28 1hqtA1 ILE 133 HG13 -0.15 -0.05 -0.02 -0.04 1.21 0.95 1hqtA1 ILE 133 HG23 -1.12 0.00 -0.23 -0.04 0.93 -0.45 1hqtA1 ILE 133 HD13 -0.12 0.02 -0.21 -0.04 0.88 0.53 1hqtA1 ARG 134 H -0.29 0.76 0.28 -0.55 8.46 8.65 1hqtA1 ARG 134 HA -0.29 0.03 0.67 -0.75 4.34 4.00 1hqtA1 ARG 134 HB2 -0.09 0.01 0.07 -0.04 1.90 1.85 1hqtA1 ARG 134 HB3 -0.13 -0.04 -0.03 -0.04 1.80 1.56 1hqtA1 ARG 134 HG2 -0.13 0.20 -0.32 -0.04 1.67 1.38 1hqtA1 ARG 134 HG3 -0.09 -0.07 0.18 -0.04 1.67 1.65 1hqtA1 ARG 134 HD2 -0.05 -0.00 -0.16 -0.04 3.22 2.96 1hqtA1 ARG 134 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.07 1hqtA1 TYR 135 H -0.47 0.21 0.11 -0.55 8.29 7.60 1hqtA1 TYR 135 HA 0.07 -0.01 0.45 -0.75 4.56 4.32 1hqtA1 TYR 135 HB2 0.05 -0.03 0.06 -0.04 3.06 3.10 1hqtA1 TYR 135 HB3 0.36 0.12 0.30 -0.04 2.98 3.72 1hqtA1 TYR 135 HD2 0.07 0.01 0.00 -0.04 7.15 7.20 1hqtA1 TYR 135 HE2 -0.06 -0.04 -0.01 -0.04 6.85 6.71 1hqtA1 ASP 136 H 0.41 0.59 0.16 -0.55 8.40 9.02 1hqtA1 ASP 136 HA 0.13 0.14 0.59 -0.75 4.63 4.73 1hqtA1 ASP 136 HB2 0.14 0.10 -0.74 -0.04 2.71 2.17 1hqtA1 ASP 136 HB3 0.14 -0.03 -0.43 -0.04 2.70 2.34 1hqtA1 ALA 137 H 0.11 0.10 0.10 -0.55 8.40 8.15 1hqtA1 ALA 137 HA 0.11 0.30 1.02 -0.75 4.34 5.01 1hqtA1 ALA 137 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1hqtA1 THR 138 H 0.13 -0.02 -0.05 -0.55 8.28 7.80 1hqtA1 THR 138 HA 0.09 0.01 0.38 -0.75 4.39 4.12 1hqtA1 THR 138 HB 0.17 -0.01 -0.07 -0.04 4.32 4.37 1hqtA1 THR 138 HG23 0.08 0.11 -0.16 -0.04 1.22 1.20 1hqtA1 HIS 139 H 0.13 0.05 0.24 -0.55 8.41 8.28 1hqtA1 HIS 139 HA -0.05 0.21 0.64 -0.75 4.63 4.68 1hqtA1 HIS 139 HB2 -0.08 0.12 0.18 -0.04 3.26 3.43 1hqtA1 HIS 139 HB3 -0.09 -0.14 0.15 -0.04 3.20 3.07 1hqtA1 HIS 139 HD2 -0.17 0.07 0.05 -0.04 6.97 6.87 1hqtA1 HIS 139 HE1 -1.03 0.09 0.02 -0.04 7.75 6.78 1hqtA1 TYR 140 H -0.73 0.25 0.22 -0.55 8.29 7.48 1hqtA1 TYR 140 HA 0.12 0.11 0.45 -0.75 4.56 4.49 1hqtA1 TYR 140 HB2 0.35 -0.01 0.08 -0.04 3.06 3.44 1hqtA1 TYR 140 HB3 0.11 0.25 0.23 -0.04 2.98 3.53 1hqtA1 TYR 140 HD2 -0.03 0.14 -0.03 -0.04 7.15 7.18 1hqtA1 TYR 140 HE2 -0.04 0.03 -0.01 -0.04 6.85 6.79 1hqtA1 LYS 141 H 0.58 0.08 -0.22 -0.55 8.42 8.30 1hqtA1 LYS 141 HA 0.33 0.14 0.39 -0.75 4.32 4.42 1hqtA1 LYS 141 HB2 -0.11 -0.07 0.04 -0.04 1.87 1.70 1hqtA1 LYS 141 HB3 0.04 0.09 -0.01 -0.04 1.79 1.86 1hqtA1 LYS 141 HG2 0.20 0.07 -0.08 -0.04 1.46 1.61 1hqtA1 LYS 141 HG3 0.10 -0.09 -0.02 -0.04 1.46 1.41 1hqtA1 LYS 141 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1hqtA1 LYS 141 HD3 0.03 0.19 -0.03 -0.04 1.68 1.82 1hqtA1 LYS 141 HE2 -0.60 -0.06 0.00 -0.04 2.99 2.29 1hqtA1 LYS 141 HE3 -0.38 -0.05 -0.01 -0.04 2.99 2.51 1hqtA1 ASP 142 H 0.14 0.16 -0.24 -0.55 8.40 7.90 1hqtA1 ASP 142 HA 0.06 0.10 0.52 -0.75 4.63 4.55 1hqtA1 ASP 142 HB2 0.05 0.10 0.16 -0.04 2.71 2.97 1hqtA1 ASP 142 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 1hqtA1 THR 143 H 0.12 0.33 -0.09 -0.55 8.28 8.09 1hqtA1 THR 143 HA 0.01 0.10 0.39 -0.75 4.39 4.13 1hqtA1 THR 143 HB 0.05 0.08 0.15 -0.04 4.32 4.55 1hqtA1 THR 143 HG23 -0.24 -0.01 -0.05 -0.04 1.22 0.88 1hqtA1 TRP 144 H 0.33 0.65 -0.19 -0.55 7.97 8.21 1hqtA1 TRP 144 HA -0.02 -0.00 0.37 -0.75 4.62 4.21 1hqtA1 TRP 144 HB2 0.07 0.03 0.10 -0.04 3.23 3.40 1hqtA1 TRP 144 HB3 0.07 0.11 0.14 -0.04 3.23 3.51 1hqtA1 TRP 144 HD1 0.02 0.02 -0.18 -0.04 7.22 7.05 1hqtA1 TRP 144 HE1 0.00 0.11 0.07 -0.04 10.20 10.34 1hqtA1 TRP 144 HE3 -0.13 -0.03 -0.00 -0.04 7.59 7.39 1hqtA1 TRP 144 HZ2 -0.01 0.21 -0.16 -0.04 7.44 7.44 1hqtA1 TRP 144 HZ3 -0.21 0.10 -0.08 -0.04 7.13 6.90 1hqtA1 TRP 144 HH2 -0.07 -0.10 -0.29 -0.04 7.19 6.68 1hqtA1 LYS 145 H 0.18 0.46 -0.13 -0.55 8.42 8.37 1hqtA1 LYS 145 HA 0.01 0.04 0.52 -0.75 4.32 4.14 1hqtA1 LYS 145 HB2 0.04 0.04 0.16 -0.04 1.87 2.07 1hqtA1 LYS 145 HB3 0.03 -0.03 0.10 -0.04 1.79 1.85 1hqtA1 LYS 145 HG2 0.16 0.33 0.18 -0.04 1.46 2.10 1hqtA1 LYS 145 HG3 0.08 -0.06 0.06 -0.04 1.46 1.50 1hqtA1 LYS 145 HD2 0.26 -0.09 0.01 -0.04 1.69 1.83 1hqtA1 LYS 145 HD3 0.19 0.08 0.01 -0.04 1.68 1.92 1hqtA1 LYS 145 HE2 0.07 -0.02 0.05 -0.04 2.99 3.05 1hqtA1 LYS 145 HE3 0.06 -0.07 0.08 -0.04 2.99 3.03 1hqtA1 ALA 146 H -0.02 0.45 -0.22 -0.55 8.40 8.06 1hqtA1 ALA 146 HA -0.04 0.02 0.49 -0.75 4.34 4.06 1hqtA1 ALA 146 HB3 -0.02 0.05 0.16 -0.04 1.41 1.56 1hqtA1 LEU 147 H -0.20 0.39 -0.23 -0.55 8.37 7.78 1hqtA1 LEU 147 HA -0.13 0.01 0.45 -0.75 4.35 3.93 1hqtA1 LEU 147 HB2 -0.63 0.16 0.19 -0.04 1.64 1.33 1hqtA1 LEU 147 HB3 -0.56 -0.04 -0.03 -0.04 1.64 0.98 1hqtA1 LEU 147 HG -0.15 0.07 -0.05 -0.04 1.64 1.47 1hqtA1 LEU 147 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.58 1hqtA1 LEU 147 HD23 -0.14 -0.02 -0.08 -0.04 0.89 0.62 1hqtA1 GLU 148 H -0.36 0.42 -0.25 -0.55 8.60 7.86 1hqtA1 GLU 148 HA -0.28 0.03 0.42 -0.75 4.29 3.71 1hqtA1 GLU 148 HB2 -0.14 0.24 0.22 -0.04 2.09 2.38 1hqtA1 GLU 148 HB3 -0.09 -0.04 0.05 -0.04 1.99 1.87 1hqtA1 GLU 148 HG2 -0.18 -0.02 0.11 -0.04 2.34 2.22 1hqtA1 GLU 148 HG3 -0.77 0.22 0.11 -0.04 2.34 1.86 1hqtA1 ALA 149 H -0.10 0.34 -0.36 -0.55 8.40 7.72 1hqtA1 ALA 149 HA -0.05 0.04 0.40 -0.75 4.34 3.98 1hqtA1 ALA 149 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 1hqtA1 LEU 150 H -0.09 0.39 -0.60 -0.55 8.37 7.52 1hqtA1 LEU 150 HA -0.05 0.05 0.45 -0.75 4.35 4.05 1hqtA1 LEU 150 HB2 -0.06 0.15 0.00 -0.04 1.64 1.70 1hqtA1 LEU 150 HB3 -0.06 -0.07 -0.06 -0.04 1.64 1.41 1hqtA1 LEU 150 HG -0.05 0.15 0.09 -0.04 1.64 1.78 1hqtA1 LEU 150 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 1hqtA1 LEU 150 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 1hqtA1 VAL 151 H -0.09 0.29 -0.13 -0.55 8.24 7.76 1hqtA1 VAL 151 HA -0.05 0.31 0.48 -0.75 4.13 4.11 1hqtA1 VAL 151 HB -0.06 0.07 0.11 -0.04 2.12 2.20 1hqtA1 VAL 151 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1hqtA1 VAL 151 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 1hqtA1 ALA 152 H -0.05 0.24 -0.41 -0.55 8.40 7.64 1hqtA1 ALA 152 HA -0.03 0.06 0.39 -0.75 4.34 4.01 1hqtA1 ALA 152 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 1hqtA1 LYS 153 H -0.04 0.36 -0.16 -0.55 8.42 8.03 1hqtA1 LYS 153 HA -0.03 0.06 0.47 -0.75 4.32 4.07 1hqtA1 LYS 153 HB2 -0.03 0.00 0.13 -0.04 1.87 1.93 1hqtA1 LYS 153 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.85 1hqtA1 LYS 153 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1hqtA1 LYS 153 HG3 -0.02 0.19 0.11 -0.04 1.46 1.69 1hqtA1 LYS 153 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 1hqtA1 LYS 153 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1hqtA1 LYS 153 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1hqtA1 LYS 153 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1hqtA1 GLY 154 H -0.04 0.33 -0.99 -0.55 8.43 7.19 1hqtA1 GLY 154 HA2 -0.05 0.11 0.24 -0.51 4.01 3.81 1hqtA1 GLY 154 HA3 -0.05 0.01 0.34 -0.51 4.01 3.80 1hqtA1 LEU 155 H -0.04 0.36 -0.28 -0.55 8.37 7.87 1hqtA1 LEU 155 HA -0.00 0.25 0.61 -0.75 4.35 4.45 1hqtA1 LEU 155 HB2 -0.06 -0.02 -0.00 -0.04 1.64 1.52 1hqtA1 LEU 155 HB3 -0.08 -0.10 -0.01 -0.04 1.64 1.42 1hqtA1 LEU 155 HG -0.03 0.10 -0.11 -0.04 1.64 1.55 1hqtA1 LEU 155 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.79 1hqtA1 LEU 155 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1hqtA1 VAL 156 H -0.04 0.29 -0.26 -0.55 8.24 7.68 1hqtA1 VAL 156 HA -0.01 0.18 0.72 -0.75 4.13 4.26 1hqtA1 VAL 156 HB -0.04 -0.06 -0.26 -0.04 2.12 1.72 1hqtA1 VAL 156 HG13 0.01 -0.05 -0.33 -0.04 0.97 0.57 1hqtA1 VAL 156 HG23 -0.17 -0.04 -0.36 -0.04 0.95 0.35 1hqtA1 ARG 157 H 0.01 0.49 0.11 -0.55 8.46 8.52 1hqtA1 ARG 157 HA -0.04 0.12 0.54 -0.75 4.34 4.20 1hqtA1 ARG 157 HB2 -0.05 0.10 0.20 -0.04 1.90 2.11 1hqtA1 ARG 157 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.74 1hqtA1 ARG 157 HG2 -0.06 -0.01 -0.10 -0.04 1.67 1.45 1hqtA1 ARG 157 HG3 0.13 0.05 0.01 -0.04 1.67 1.82 1hqtA1 ARG 157 HD2 -0.06 -0.00 0.00 -0.04 3.22 3.12 1hqtA1 ARG 157 HD3 -0.12 -0.01 -0.01 -0.04 3.22 3.05 1hqtA1 ALA 158 H -0.03 0.17 -0.12 -0.55 8.40 7.88 1hqtA1 ALA 158 HA -0.01 0.19 0.81 -0.75 4.34 4.59 1hqtA1 ALA 158 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1hqtA1 LEU 159 H 0.06 0.26 0.17 -0.55 8.37 8.31 1hqtA1 LEU 159 HA 0.01 0.29 1.01 -0.75 4.35 4.90 1hqtA1 LEU 159 HB2 -0.02 0.03 -0.07 -0.04 1.64 1.53 1hqtA1 LEU 159 HB3 -0.37 0.01 0.09 -0.04 1.64 1.32 1hqtA1 LEU 159 HG -0.13 -0.03 -0.31 -0.04 1.64 1.13 1hqtA1 LEU 159 HD13 -0.67 0.02 -0.26 -0.04 0.93 -0.01 1hqtA1 LEU 159 HD23 -0.12 0.03 -0.09 -0.04 0.89 0.67 1hqtA1 GLY 160 H 0.09 0.50 0.35 -0.55 8.43 8.82 1hqtA1 GLY 160 HA2 0.15 0.02 0.71 -0.51 4.01 4.38 1hqtA1 GLY 160 HA3 0.06 0.07 0.35 -0.51 4.01 3.99 1hqtA1 LEU 161 H -0.09 0.69 0.41 -0.55 8.37 8.84 1hqtA1 LEU 161 HA -0.29 0.10 1.08 -0.75 4.35 4.48 1hqtA1 LEU 161 HB2 -0.37 -0.00 0.07 -0.04 1.64 1.30 1hqtA1 LEU 161 HB3 -1.22 -0.00 -0.02 -0.04 1.64 0.35 1hqtA1 LEU 161 HG -0.44 -0.06 -0.22 -0.04 1.64 0.88 1hqtA1 LEU 161 HD13 -0.70 0.01 -0.06 -0.04 0.93 0.13 1hqtA1 LEU 161 HD23 -1.12 0.03 -0.07 -0.04 0.89 -0.31 1hqtA1 SER 162 H -0.09 0.49 0.17 -0.55 8.46 8.48 1hqtA1 SER 162 HA -0.04 0.20 1.10 -0.75 4.49 4.99 1hqtA1 SER 162 HB2 -0.14 -0.14 -0.12 -0.04 3.95 3.51 1hqtA1 SER 162 HB3 -0.15 0.25 0.15 -0.04 3.93 4.14 1hqtA1 ASN 163 H -0.01 0.53 0.28 -0.55 8.53 8.78 1hqtA1 ASN 163 HA 0.02 -0.01 0.37 -0.75 4.76 4.39 1hqtA1 ASN 163 HB2 -0.68 0.28 0.23 -0.04 2.88 2.67 1hqtA1 ASN 163 HB3 -0.41 -0.10 0.29 -0.04 2.79 2.53 1hqtA1 ASN 163 HD21 -0.96 -0.13 -0.02 -0.04 7.03 5.88 1hqtA1 ASN 163 HD22 -1.85 0.51 0.04 -0.04 7.74 6.40 1hqtA1 PHE 164 H 0.16 0.09 -0.25 -0.55 8.34 7.79 1hqtA1 PHE 164 HA -0.20 0.16 0.83 -0.75 4.62 4.65 1hqtA1 PHE 164 HB2 -0.16 -0.03 -0.12 -0.04 3.15 2.80 1hqtA1 PHE 164 HB3 -0.22 0.05 -0.15 -0.04 3.06 2.70 1hqtA1 PHE 164 HD2 -0.33 0.06 -0.43 -0.04 7.28 6.54 1hqtA1 PHE 164 HE2 -0.56 0.03 -0.23 -0.04 7.38 6.58 1hqtA1 PHE 164 HZ -0.15 0.01 -0.01 -0.04 7.32 7.13 1hqtA1 SER 165 H -0.19 0.09 0.16 -0.55 8.46 7.98 1hqtA1 SER 165 HA -0.03 0.18 0.66 -0.75 4.49 4.54 1hqtA1 SER 165 HB2 -0.13 -0.06 0.16 -0.04 3.95 3.88 1hqtA1 SER 165 HB3 -0.09 0.45 0.19 -0.04 3.93 4.43 1hqtA1 SER 166 H -0.22 0.07 0.13 -0.55 8.46 7.90 1hqtA1 SER 166 HA -0.39 0.14 0.34 -0.75 4.49 3.83 1hqtA1 SER 166 HB2 -1.31 0.09 0.02 -0.04 3.95 2.72 1hqtA1 SER 166 HB3 -0.44 -0.02 0.10 -0.04 3.93 3.53 1hqtA1 ARG 167 H -0.22 0.13 -0.16 -0.55 8.46 7.65 1hqtA1 ARG 167 HA -0.07 0.14 0.40 -0.75 4.34 4.05 1hqtA1 ARG 167 HB2 -0.13 0.01 0.10 -0.04 1.90 1.85 1hqtA1 ARG 167 HB3 -0.06 0.01 -0.01 -0.04 1.80 1.71 1hqtA1 ARG 167 HG2 -0.05 0.03 0.02 -0.04 1.67 1.63 1hqtA1 ARG 167 HG3 -0.03 0.04 -0.00 -0.04 1.67 1.63 1hqtA1 ARG 167 HD2 0.01 0.04 -0.03 -0.04 3.22 3.21 1hqtA1 ARG 167 HD3 0.03 -0.02 -0.18 -0.04 3.22 3.01 1hqtA1 GLN 168 H -0.10 0.04 -0.25 -0.55 8.47 7.61 1hqtA1 GLN 168 HA 0.04 0.08 0.43 -0.75 4.36 4.15 1hqtA1 GLN 168 HB2 -0.20 -0.02 0.12 -0.04 2.15 2.01 1hqtA1 GLN 168 HB3 -0.69 0.03 0.06 -0.04 2.02 1.37 1hqtA1 GLN 168 HG2 -0.08 0.06 0.02 -0.04 2.40 2.35 1hqtA1 GLN 168 HG3 -0.15 -0.08 0.06 -0.04 2.39 2.17 1hqtA1 GLN 168 HE21 -0.27 0.32 -0.17 -0.04 6.97 6.81 1hqtA1 GLN 168 HE22 -0.06 -0.03 -0.08 -0.04 7.69 7.48 1hqtA1 ILE 169 H -0.03 0.51 -0.28 -0.55 8.25 7.90 1hqtA1 ILE 169 HA -0.12 0.01 0.38 -0.75 4.18 3.70 1hqtA1 ILE 169 HB 0.01 0.09 0.10 -0.04 1.89 2.05 1hqtA1 ILE 169 HG12 -0.09 -0.02 -0.10 -0.04 1.49 1.24 1hqtA1 ILE 169 HG13 0.03 -0.02 -0.21 -0.04 1.21 0.97 1hqtA1 ILE 169 HG23 0.04 0.01 -0.21 -0.04 0.93 0.73 1hqtA1 ILE 169 HD13 0.02 -0.02 -0.25 -0.04 0.88 0.59 1hqtA1 ASP 170 H 0.03 0.50 -0.14 -0.55 8.40 8.24 1hqtA1 ASP 170 HA 0.02 0.08 0.43 -0.75 4.63 4.41 1hqtA1 ASP 170 HB2 0.04 0.09 0.14 -0.04 2.71 2.95 1hqtA1 ASP 170 HB3 0.04 -0.02 0.01 -0.04 2.70 2.68 1hqtA1 ASP 171 H 0.05 0.32 -0.35 -0.55 8.40 7.87 1hqtA1 ASP 171 HA 0.07 0.04 0.44 -0.75 4.63 4.43 1hqtA1 ASP 171 HB2 0.18 0.09 0.13 -0.04 2.71 3.06 1hqtA1 ASP 171 HB3 0.40 0.09 0.13 -0.04 2.70 3.28 1hqtA1 VAL 172 H -0.04 0.43 -0.22 -0.55 8.24 7.86 1hqtA1 VAL 172 HA -0.11 -0.01 0.45 -0.75 4.13 3.71 1hqtA1 VAL 172 HB -0.48 0.16 0.14 -0.04 2.12 1.90 1hqtA1 VAL 172 HG13 -1.63 -0.01 -0.12 -0.04 0.97 -0.84 1hqtA1 VAL 172 HG23 -0.25 0.01 -0.02 -0.04 0.95 0.65 1hqtA1 LEU 173 H -0.14 0.43 -0.12 -0.55 8.37 8.00 1hqtA1 LEU 173 HA -0.13 0.04 0.46 -0.75 4.35 3.96 1hqtA1 LEU 173 HB2 -0.06 0.01 0.18 -0.04 1.64 1.73 1hqtA1 LEU 173 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.55 1hqtA1 LEU 173 HG -0.08 0.05 0.05 -0.04 1.64 1.61 1hqtA1 LEU 173 HD13 -0.19 0.06 0.01 -0.04 0.93 0.78 1hqtA1 LEU 173 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.71 1hqtA1 SER 174 H -0.03 0.34 -0.39 -0.55 8.46 7.83 1hqtA1 SER 174 HA -0.01 0.07 0.41 -0.75 4.49 4.20 1hqtA1 SER 174 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.93 1hqtA1 SER 174 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 1hqtA1 VAL 175 H -0.02 0.26 -0.45 -0.55 8.24 7.48 1hqtA1 VAL 175 HA 0.02 0.21 0.89 -0.75 4.13 4.50 1hqtA1 VAL 175 HB 0.05 -0.07 0.13 -0.04 2.12 2.19 1hqtA1 VAL 175 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 1hqtA1 VAL 175 HG23 0.05 0.01 -0.05 -0.04 0.95 0.92 1hqtA1 ALA 176 H 0.00 0.21 -0.12 -0.55 8.40 7.95 1hqtA1 ALA 176 HA 0.27 -0.05 0.51 -0.75 4.34 4.32 1hqtA1 ALA 176 HB3 0.09 0.09 -0.06 -0.04 1.41 1.49 1hqtA1 SER 177 H 0.20 0.06 0.21 -0.55 8.46 8.40 1hqtA1 SER 177 HA 0.06 0.15 0.64 -0.75 4.49 4.59 1hqtA1 SER 177 HB2 0.06 -0.05 0.10 -0.04 3.95 4.02 1hqtA1 SER 177 HB3 0.04 0.00 0.05 -0.04 3.93 3.99 1hqtA1 VAL 178 H 0.23 0.04 0.05 -0.55 8.24 8.01 1hqtA1 VAL 178 HA 0.12 0.20 0.77 -0.75 4.13 4.45 1hqtA1 VAL 178 HB 0.01 -0.09 0.12 -0.04 2.12 2.12 1hqtA1 VAL 178 HG13 0.08 0.02 -0.14 -0.04 0.97 0.90 1hqtA1 VAL 178 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 1hqtA1 ARG 179 H 0.14 0.18 -0.00 -0.55 8.46 8.23 1hqtA1 ARG 179 HA 0.19 0.10 0.55 -0.75 4.34 4.44 1hqtA1 ARG 179 HB2 -0.21 0.03 -0.01 -0.04 1.90 1.68 1hqtA1 ARG 179 HB3 -0.05 0.07 0.03 -0.04 1.80 1.81 1hqtA1 ARG 179 HG2 0.03 -0.02 -0.24 -0.04 1.67 1.40 1hqtA1 ARG 179 HG3 -0.07 -0.02 -0.01 -0.04 1.67 1.53 1hqtA1 ARG 179 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.14 1hqtA1 ARG 179 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 1hqtA1 PRO 180 HA 0.43 0.04 0.24 -0.51 4.44 4.64 1hqtA1 PRO 180 HB2 -0.06 0.05 -0.06 -0.04 2.28 2.18 1hqtA1 PRO 180 HB3 -0.04 -0.12 -0.00 -0.04 2.02 1.82 1hqtA1 PRO 180 HG2 -0.53 0.01 -0.00 -0.04 2.03 1.47 1hqtA1 PRO 180 HG3 -1.13 0.01 -0.01 -0.04 2.03 0.85 1hqtA1 PRO 180 HD2 -0.09 0.15 0.12 -0.04 3.68 3.82 1hqtA1 PRO 180 HD3 -0.10 0.16 0.18 -0.04 3.65 3.84 1hqtA1 ALA 181 H 0.16 0.80 0.53 -0.55 8.40 9.35 1hqtA1 ALA 181 HA 0.20 0.25 0.91 -0.75 4.34 4.95 1hqtA1 ALA 181 HB3 -0.13 -0.03 0.15 -0.04 1.41 1.35 1hqtA1 VAL 182 H 0.07 0.10 0.25 -0.55 8.24 8.11 1hqtA1 VAL 182 HA 0.02 0.35 0.98 -0.75 4.13 4.73 1hqtA1 VAL 182 HB 0.05 -0.11 -0.15 -0.04 2.12 1.88 1hqtA1 VAL 182 HG13 0.03 -0.00 -0.42 -0.04 0.97 0.54 1hqtA1 VAL 182 HG23 0.03 -0.00 -0.35 -0.04 0.95 0.58 1hqtA1 LEU 183 H 0.01 0.83 0.29 -0.55 8.37 8.96 1hqtA1 LEU 183 HA -0.04 0.21 1.02 -0.75 4.35 4.79 1hqtA1 LEU 183 HB2 -0.01 -0.02 -0.06 -0.04 1.64 1.50 1hqtA1 LEU 183 HB3 0.01 0.07 0.05 -0.04 1.64 1.73 1hqtA1 LEU 183 HG 0.01 -0.03 -0.48 -0.04 1.64 1.10 1hqtA1 LEU 183 HD13 -0.00 0.05 -0.09 -0.04 0.93 0.85 1hqtA1 LEU 183 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 1hqtA1 GLN 184 H -0.01 0.73 0.35 -0.55 8.47 8.99 1hqtA1 GLN 184 HA 0.05 0.35 1.11 -0.75 4.36 5.11 1hqtA1 GLN 184 HB2 0.06 0.01 -0.14 -0.04 2.15 2.03 1hqtA1 GLN 184 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 1hqtA1 GLN 184 HG2 0.26 -0.09 -0.27 -0.04 2.40 2.26 1hqtA1 GLN 184 HG3 0.25 0.13 -0.23 -0.04 2.39 2.50 1hqtA1 GLN 184 HE21 0.09 -0.01 -0.20 -0.04 6.97 6.80 1hqtA1 GLN 184 HE22 0.11 -0.07 -0.20 -0.04 7.69 7.49 1hqtA1 VAL 185 H -0.02 0.78 0.32 -0.55 8.24 8.77 1hqtA1 VAL 185 HA -0.07 0.04 0.79 -0.75 4.13 4.14 1hqtA1 VAL 185 HB -0.09 0.04 0.07 -0.04 2.12 2.10 1hqtA1 VAL 185 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.78 1hqtA1 VAL 185 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 1hqtA1 GLU 186 H -0.53 0.08 0.15 -0.55 8.60 7.75 1hqtA1 GLU 186 HA -0.79 0.23 0.50 -0.75 4.29 3.48 1hqtA1 GLU 186 HB2 -0.30 -0.04 0.14 -0.04 2.09 1.85 1hqtA1 GLU 186 HB3 -0.16 -0.00 0.12 -0.04 1.99 1.90 1hqtA1 GLU 186 HG2 0.21 0.10 -0.08 -0.04 2.34 2.53 1hqtA1 GLU 186 HG3 0.20 0.01 0.03 -0.04 2.34 2.54 1hqtA1 CYS 187 H 0.00 0.42 0.13 -0.55 8.50 8.50 1hqtA1 CYS 187 HA -0.17 0.22 0.58 -0.75 4.58 4.45 1hqtA1 CYS 187 HB2 -0.07 0.06 -0.39 -0.04 2.97 2.53 1hqtA1 CYS 187 HB3 -0.00 -0.06 -0.04 -0.04 2.97 2.83 1hqtA1 HIS 188 H -0.23 0.49 0.04 -0.55 8.41 8.17 1hqtA1 HIS 188 HA 0.33 0.22 0.44 -0.75 4.63 4.86 1hqtA1 HIS 188 HB2 -0.01 0.04 0.05 -0.04 3.26 3.29 1hqtA1 HIS 188 HB3 0.10 0.16 0.01 -0.04 3.20 3.43 1hqtA1 HIS 188 HD2 0.12 0.19 -0.26 -0.04 6.97 6.97 1hqtA1 HIS 188 HE1 0.29 0.20 -0.05 -0.04 7.75 8.15 1hqtA1 PRO 189 HA -0.59 0.09 0.27 -0.51 4.44 3.71 1hqtA1 PRO 189 HB2 -0.41 -0.03 0.02 -0.04 2.28 1.83 1hqtA1 PRO 189 HB3 -0.56 0.14 0.07 -0.04 2.02 1.63 1hqtA1 PRO 189 HG2 -0.53 0.02 0.07 -0.04 2.03 1.55 1hqtA1 PRO 189 HG3 -1.76 0.08 0.04 -0.04 2.03 0.35 1hqtA1 PRO 189 HD2 -0.09 0.10 0.17 -0.04 3.68 3.82 1hqtA1 PRO 189 HD3 0.07 0.22 0.18 -0.04 3.65 4.08 1hqtA1 TYR 190 H 0.35 0.03 -0.43 -0.55 8.29 7.69 1hqtA1 TYR 190 HA 0.03 0.41 0.61 -0.75 4.56 4.85 1hqtA1 TYR 190 HB2 0.48 -0.05 0.01 -0.04 3.06 3.46 1hqtA1 TYR 190 HB3 0.10 0.01 0.03 -0.04 2.98 3.07 1hqtA1 TYR 190 HD2 0.28 0.16 -0.09 -0.04 7.15 7.46 1hqtA1 TYR 190 HE2 0.08 0.01 -0.12 -0.04 6.85 6.78 1hqtA1 LEU 191 H -0.17 0.37 -0.20 -0.55 8.37 7.81 1hqtA1 LEU 191 HA -0.05 -0.01 0.75 -0.75 4.35 4.28 1hqtA1 LEU 191 HB2 -0.25 0.21 -0.06 -0.04 1.64 1.50 1hqtA1 LEU 191 HB3 -0.42 -0.04 0.14 -0.04 1.64 1.27 1hqtA1 LEU 191 HG -0.10 0.03 -0.57 -0.04 1.64 0.96 1hqtA1 LEU 191 HD13 -0.13 0.02 -0.08 -0.04 0.93 0.70 1hqtA1 LEU 191 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 1hqtA1 ALA 192 H 0.06 0.15 -0.11 -0.55 8.40 7.95 1hqtA1 ALA 192 HA 0.31 0.15 0.23 -0.75 4.34 4.28 1hqtA1 ALA 192 HB3 0.23 0.03 0.05 -0.04 1.41 1.68 1hqtA1 GLN 193 H -0.01 0.03 -0.40 -0.55 8.47 7.54 1hqtA1 GLN 193 HA -0.03 -0.06 0.25 -0.75 4.36 3.77 1hqtA1 GLN 193 HB2 -0.03 0.26 -0.15 -0.04 2.15 2.19 1hqtA1 GLN 193 HB3 -0.02 -0.13 0.14 -0.04 2.02 1.97 1hqtA1 GLN 193 HG2 -0.07 0.11 -0.11 -0.04 2.40 2.29 1hqtA1 GLN 193 HG3 -0.07 0.20 -0.02 -0.04 2.39 2.47 1hqtA1 GLN 193 HE21 -0.03 -0.09 -0.00 -0.04 6.97 6.81 1hqtA1 GLN 193 HE22 -0.10 0.44 0.06 -0.04 7.69 8.04 1hqtA1 ASN 194 H -0.01 0.06 -0.36 -0.55 8.53 7.68 1hqtA1 ASN 194 HA -0.04 0.20 0.30 -0.75 4.76 4.47 1hqtA1 ASN 194 HB2 -0.04 -0.09 0.05 -0.04 2.88 2.77 1hqtA1 ASN 194 HB3 -0.03 0.06 -0.04 -0.04 2.79 2.74 1hqtA1 ASN 194 HD21 0.11 0.09 0.01 -0.04 7.03 7.20 1hqtA1 ASN 194 HD22 0.03 -0.02 0.00 -0.04 7.74 7.71 1hqtA1 GLU 195 H -0.16 0.08 -0.14 -0.55 8.60 7.82 1hqtA1 GLU 195 HA -0.25 0.14 0.39 -0.75 4.29 3.81 1hqtA1 GLU 195 HB2 -0.70 -0.06 0.02 -0.04 2.09 1.30 1hqtA1 GLU 195 HB3 -1.63 0.04 -0.05 -0.04 1.99 0.30 1hqtA1 GLU 195 HG2 -0.40 0.06 -0.03 -0.04 2.34 1.93 1hqtA1 GLU 195 HG3 -0.28 0.06 -0.00 -0.04 2.34 2.07 1hqtA1 LEU 196 H -0.12 0.06 -0.25 -0.55 8.37 7.52 1hqtA1 LEU 196 HA 0.22 0.00 0.42 -0.75 4.35 4.23 1hqtA1 LEU 196 HB2 0.10 -0.09 0.09 -0.04 1.64 1.70 1hqtA1 LEU 196 HB3 0.03 0.19 0.05 -0.04 1.64 1.87 1hqtA1 LEU 196 HG 0.06 0.08 -0.13 -0.04 1.64 1.62 1hqtA1 LEU 196 HD13 0.10 -0.04 -0.01 -0.04 0.93 0.94 1hqtA1 LEU 196 HD23 0.07 0.03 -0.02 -0.04 0.89 0.93 1hqtA1 ILE 197 H -0.02 0.72 -0.13 -0.55 8.25 8.26 1hqtA1 ILE 197 HA 0.00 0.02 0.36 -0.75 4.18 3.81 1hqtA1 ILE 197 HB -0.05 0.03 0.15 -0.04 1.89 1.99 1hqtA1 ILE 197 HG12 -0.05 -0.01 -0.01 -0.04 1.49 1.38 1hqtA1 ILE 197 HG13 -0.03 -0.11 0.01 -0.04 1.21 1.03 1hqtA1 ILE 197 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.69 1hqtA1 ILE 197 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.60 1hqtA1 ALA 198 H -0.03 0.60 -0.12 -0.55 8.40 8.31 1hqtA1 ALA 198 HA -0.02 0.05 0.45 -0.75 4.34 4.07 1hqtA1 ALA 198 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1hqtA1 HIS 199 H 0.14 0.44 -0.27 -0.55 8.41 8.17 1hqtA1 HIS 199 HA 0.05 0.01 0.39 -0.75 4.63 4.33 1hqtA1 HIS 199 HB2 0.22 0.02 0.14 -0.04 3.26 3.60 1hqtA1 HIS 199 HB3 0.11 0.14 0.19 -0.04 3.20 3.60 1hqtA1 HIS 199 HD2 0.03 0.05 -0.27 -0.04 6.97 6.72 1hqtA1 HIS 199 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 1hqtA1 CYS 200 H 0.12 0.59 -0.08 -0.55 8.50 8.58 1hqtA1 CYS 200 HA 0.04 -0.02 0.38 -0.75 4.58 4.23 1hqtA1 CYS 200 HB2 0.03 0.10 0.07 -0.04 2.97 3.13 1hqtA1 CYS 200 HB3 0.02 0.20 -0.09 -0.04 2.97 3.06 1hqtA1 GLN 201 H -0.01 0.51 -0.17 -0.55 8.47 8.25 1hqtA1 GLN 201 HA -0.02 0.06 0.44 -0.75 4.36 4.09 1hqtA1 GLN 201 HB2 -0.02 0.09 0.17 -0.04 2.15 2.34 1hqtA1 GLN 201 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.96 1hqtA1 GLN 201 HG2 -0.03 -0.01 0.06 -0.04 2.40 2.38 1hqtA1 GLN 201 HG3 -0.02 0.38 0.14 -0.04 2.39 2.85 1hqtA1 GLN 201 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.82 1hqtA1 GLN 201 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.62 1hqtA1 ALA 202 H -0.07 0.39 -0.37 -0.55 8.40 7.81 1hqtA1 ALA 202 HA -0.06 0.02 0.44 -0.75 4.34 3.98 1hqtA1 ALA 202 HB3 -0.13 0.02 0.12 -0.04 1.41 1.37 1hqtA1 ARG 203 H -0.10 0.25 -0.37 -0.55 8.46 7.68 1hqtA1 ARG 203 HA -0.09 0.15 0.85 -0.75 4.34 4.49 1hqtA1 ARG 203 HB2 -0.07 -0.03 0.02 -0.04 1.90 1.79 1hqtA1 ARG 203 HB3 -0.07 -0.04 0.10 -0.04 1.80 1.75 1hqtA1 ARG 203 HG2 -0.47 0.23 -0.07 -0.04 1.67 1.32 1hqtA1 ARG 203 HG3 -0.15 -0.14 -0.10 -0.04 1.67 1.25 1hqtA1 ARG 203 HD2 -0.10 -0.00 -0.02 -0.04 3.22 3.06 1hqtA1 ARG 203 HD3 -0.16 0.13 -0.24 -0.04 3.22 2.91 1hqtA1 GLY 204 H -0.04 0.31 -0.27 -0.55 8.43 7.88 1hqtA1 GLY 204 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1hqtA1 GLY 204 HA3 -0.02 0.02 0.43 -0.51 4.01 3.93 1hqtA1 LEU 205 H 0.00 0.56 -0.06 -0.55 8.37 8.32 1hqtA1 LEU 205 HA 0.08 0.29 0.93 -0.75 4.35 4.89 1hqtA1 LEU 205 HB2 0.02 -0.12 -0.06 -0.04 1.64 1.43 1hqtA1 LEU 205 HB3 0.02 -0.04 -0.27 -0.04 1.64 1.30 1hqtA1 LEU 205 HG 0.04 0.22 -0.41 -0.04 1.64 1.46 1hqtA1 LEU 205 HD13 -0.02 -0.00 -0.32 -0.04 0.93 0.55 1hqtA1 LEU 205 HD23 -0.04 -0.06 -0.26 -0.04 0.89 0.49 1hqtA1 GLU 206 H 0.03 0.58 0.29 -0.55 8.60 8.94 1hqtA1 GLU 206 HA -0.01 0.14 0.65 -0.75 4.29 4.32 1hqtA1 GLU 206 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 1hqtA1 GLU 206 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1hqtA1 GLU 206 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.32 1hqtA1 GLU 206 HG3 -0.04 -0.04 -0.14 -0.04 2.34 2.08 1hqtA1 VAL 207 H -0.02 0.25 0.19 -0.55 8.24 8.10 1hqtA1 VAL 207 HA -0.00 0.24 1.14 -0.75 4.13 4.75 1hqtA1 VAL 207 HB -0.04 0.02 0.10 -0.04 2.12 2.16 1hqtA1 VAL 207 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 1hqtA1 VAL 207 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 1hqtA1 THR 208 H 0.02 0.72 0.35 -0.55 8.28 8.82 1hqtA1 THR 208 HA 0.03 0.27 0.89 -0.75 4.39 4.83 1hqtA1 THR 208 HB 0.07 -0.10 -0.06 -0.04 4.32 4.19 1hqtA1 THR 208 HG23 0.12 -0.03 -0.46 -0.04 1.22 0.81 1hqtA1 ALA 209 H 0.04 0.91 0.23 -0.55 8.40 9.04 1hqtA1 ALA 209 HA -0.02 0.35 0.96 -0.75 4.34 4.88 1hqtA1 ALA 209 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 1hqtA1 TYR 210 H -0.10 0.48 0.09 -0.55 8.29 8.21 1hqtA1 TYR 210 HA 0.10 0.11 0.78 -0.75 4.56 4.81 1hqtA1 TYR 210 HB2 0.13 -0.07 0.01 -0.04 3.06 3.08 1hqtA1 TYR 210 HB3 0.07 0.06 -0.15 -0.04 2.98 2.92 1hqtA1 TYR 210 HD2 0.09 0.02 -0.39 -0.04 7.15 6.83 1hqtA1 TYR 210 HE2 0.02 0.04 -0.08 -0.04 6.85 6.80 1hqtA1 SER 211 H 0.33 0.12 0.10 -0.55 8.46 8.46 1hqtA1 SER 211 HA 0.22 -0.07 0.36 -0.75 4.49 4.24 1hqtA1 SER 211 HB2 0.38 0.21 -0.13 -0.04 3.95 4.36 1hqtA1 SER 211 HB3 0.26 -0.10 0.12 -0.04 3.93 4.17 1hqtA1 PRO 212 HA 0.22 0.45 0.47 -0.51 4.44 5.06 1hqtA1 PRO 212 HB2 0.13 0.07 -0.03 -0.04 2.28 2.40 1hqtA1 PRO 212 HB3 0.13 0.18 0.04 -0.04 2.02 2.33 1hqtA1 PRO 212 HG2 0.09 -0.04 0.01 -0.04 2.03 2.04 1hqtA1 PRO 212 HG3 0.10 0.13 0.05 -0.04 2.03 2.26 1hqtA1 PRO 212 HD2 0.14 -0.09 0.16 -0.04 3.68 3.85 1hqtA1 PRO 212 HD3 0.16 0.20 -0.09 -0.04 3.65 3.88 1hqtA1 LEU 213 H 0.06 -0.04 -0.26 -0.55 8.37 7.58 1hqtA1 LEU 213 HA -0.02 0.25 0.73 -0.75 4.35 4.56 1hqtA1 LEU 213 HB2 -0.02 -0.13 -0.03 -0.04 1.64 1.42 1hqtA1 LEU 213 HB3 -0.03 0.02 0.10 -0.04 1.64 1.69 1hqtA1 LEU 213 HG 0.04 -0.06 -0.00 -0.04 1.64 1.58 1hqtA1 LEU 213 HD13 0.01 0.02 -0.02 -0.04 0.93 0.89 1hqtA1 LEU 213 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 1hqtA1 GLY 214 H -0.03 0.30 -0.39 -0.55 8.43 7.75 1hqtA1 GLY 214 HA2 -0.36 0.14 0.26 -0.51 4.01 3.54 1hqtA1 GLY 214 HA3 -0.30 0.17 0.78 -0.51 4.01 4.15 1hqtA1 SER 215 H -0.01 -0.04 -0.11 -0.55 8.46 7.75 1hqtA1 SER 215 HA -0.01 0.05 0.30 -0.75 4.49 4.08 1hqtA1 SER 215 HB2 0.19 -0.01 -0.11 -0.04 3.95 3.98 1hqtA1 SER 215 HB3 0.00 0.34 0.10 -0.04 3.93 4.34 1hqtA1 SER 216 H -0.13 0.08 -0.86 -0.55 8.46 7.01 1hqtA1 SER 216 HA -0.12 0.03 0.24 -0.75 4.49 3.88 1hqtA1 SER 216 HB2 -0.12 0.19 -0.13 -0.04 3.95 3.86 1hqtA1 SER 216 HB3 -0.09 0.05 -0.04 -0.04 3.93 3.81 1hqtA1 ASP 217 H -0.15 0.44 -0.42 -0.55 8.40 7.72 1hqtA1 ASP 217 HA -0.11 0.02 0.19 -0.75 4.63 3.97 1hqtA1 ASP 217 HB2 -0.07 0.02 0.12 -0.04 2.71 2.74 1hqtA1 ASP 217 HB3 -0.08 0.15 0.09 -0.04 2.70 2.82 1hqtA1 ARG 218 H -0.15 -0.04 0.00 -0.55 8.46 7.72 1hqtA1 ARG 218 HA -0.32 -0.01 0.31 -0.75 4.34 3.56 1hqtA1 ARG 218 HB2 -0.06 0.15 -0.31 -0.04 1.90 1.64 1hqtA1 ARG 218 HB3 -0.18 -0.19 0.15 -0.04 1.80 1.54 1hqtA1 ARG 218 HG2 0.26 0.06 -0.18 -0.04 1.67 1.78 1hqtA1 ARG 218 HG3 0.12 -0.09 -0.04 -0.04 1.67 1.62 1hqtA1 ARG 218 HD2 0.07 0.11 -0.33 -0.04 3.22 3.03 1hqtA1 ARG 218 HD3 0.14 -0.01 -0.13 -0.04 3.22 3.18 1hqtA1 ALA 219 H -0.67 0.12 0.11 -0.55 8.40 7.40 1hqtA1 ALA 219 HA -0.39 0.18 0.67 -0.75 4.34 4.05 1hqtA1 ALA 219 HB3 -0.77 -0.01 0.06 -0.04 1.41 0.65 1hqtA1 TRP 220 H -0.26 0.04 -0.29 -0.55 7.97 6.91 1hqtA1 TRP 220 HA 0.05 0.06 0.42 -0.75 4.62 4.40 1hqtA1 TRP 220 HB2 0.09 0.01 -0.04 -0.04 3.23 3.25 1hqtA1 TRP 220 HB3 0.09 0.14 0.04 -0.04 3.23 3.46 1hqtA1 TRP 220 HD1 0.20 0.13 0.13 -0.04 7.22 7.63 1hqtA1 TRP 220 HE1 0.30 0.03 -0.26 -0.04 10.20 10.24 1hqtA1 TRP 220 HE3 0.11 0.18 -0.13 -0.04 7.59 7.71 1hqtA1 TRP 220 HZ2 0.31 0.01 -0.18 -0.04 7.44 7.55 1hqtA1 TRP 220 HZ3 0.12 0.03 -0.05 -0.04 7.13 7.19 1hqtA1 TRP 220 HH2 0.26 -0.01 -0.07 -0.04 7.19 7.33 1hqtA1 ARG 221 H 0.15 0.31 0.09 -0.55 8.46 8.47 1hqtA1 ARG 221 HA 0.21 0.04 0.38 -0.75 4.34 4.22 1hqtA1 ARG 221 HB2 0.14 -0.05 0.07 -0.04 1.90 2.02 1hqtA1 ARG 221 HB3 0.18 0.17 -0.26 -0.04 1.80 1.85 1hqtA1 ARG 221 HG2 -0.04 -0.21 -0.41 -0.04 1.67 0.98 1hqtA1 ARG 221 HG3 0.00 0.23 -0.09 -0.04 1.67 1.77 1hqtA1 ARG 221 HD2 0.02 0.05 -0.73 -0.04 3.22 2.51 1hqtA1 ARG 221 HD3 -0.04 -0.04 -0.16 -0.04 3.22 2.94 1hqtA1 ASP 222 H 0.11 0.12 0.06 -0.55 8.40 8.14 1hqtA1 ASP 222 HA 0.04 0.08 0.36 -0.75 4.63 4.35 1hqtA1 ASP 222 HB2 0.04 0.02 0.19 -0.04 2.71 2.92 1hqtA1 ASP 222 HB3 0.05 0.14 0.05 -0.04 2.70 2.90 1hqtA1 PRO 223 HA 0.07 0.12 0.46 -0.51 4.44 4.57 1hqtA1 PRO 223 HB2 0.08 -0.30 0.22 -0.04 2.28 2.24 1hqtA1 PRO 223 HB3 0.10 0.13 0.14 -0.04 2.02 2.35 1hqtA1 PRO 223 HG2 0.19 0.08 0.05 -0.04 2.03 2.31 1hqtA1 PRO 223 HG3 0.16 0.07 0.08 -0.04 2.03 2.29 1hqtA1 PRO 223 HD2 0.04 0.16 0.03 -0.04 3.68 3.87 1hqtA1 PRO 223 HD3 0.10 -0.16 0.17 -0.04 3.65 3.72 1hqtA1 ASN 224 H 0.05 -0.05 0.13 -0.55 8.53 8.11 1hqtA1 ASN 224 HA 0.02 0.04 0.25 -0.75 4.76 4.31 1hqtA1 ASN 224 HB2 0.03 0.43 0.16 -0.04 2.88 3.45 1hqtA1 ASN 224 HB3 0.03 -0.02 -0.12 -0.04 2.79 2.64 1hqtA1 ASN 224 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 1hqtA1 ASN 224 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.70 1hqtA1 GLU 225 H 0.05 0.09 0.16 -0.55 8.60 8.35 1hqtA1 GLU 225 HA 0.04 -0.03 0.17 -0.75 4.29 3.72 1hqtA1 GLU 225 HB2 0.03 -0.09 0.17 -0.04 2.09 2.16 1hqtA1 GLU 225 HB3 0.02 0.44 0.48 -0.04 1.99 2.88 1hqtA1 GLU 225 HG2 0.02 0.04 -0.38 -0.04 2.34 1.98 1hqtA1 GLU 225 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.21 1hqtA1 PRO 226 HA 0.06 0.05 0.37 -0.51 4.44 4.41 1hqtA1 PRO 226 HB2 0.13 0.07 -0.07 -0.04 2.28 2.38 1hqtA1 PRO 226 HB3 0.03 0.03 0.06 -0.04 2.02 2.11 1hqtA1 PRO 226 HG2 -0.11 0.00 0.01 -0.04 2.03 1.90 1hqtA1 PRO 226 HG3 -0.10 0.07 0.05 -0.04 2.03 2.00 1hqtA1 PRO 226 HD2 -0.01 0.13 0.49 -0.04 3.68 4.25 1hqtA1 PRO 226 HD3 -0.01 0.10 0.01 -0.04 3.65 3.71 1hqtA1 VAL 227 H 0.08 0.20 0.08 -0.55 8.24 8.05 1hqtA1 VAL 227 HA 0.07 0.12 0.85 -0.75 4.13 4.42 1hqtA1 VAL 227 HB 0.01 0.19 0.14 -0.04 2.12 2.42 1hqtA1 VAL 227 HG13 -0.05 -0.05 0.01 -0.04 0.97 0.83 1hqtA1 VAL 227 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1hqtA1 LEU 228 H -0.03 0.14 0.12 -0.55 8.37 8.05 1hqtA1 LEU 228 HA -0.45 0.04 0.32 -0.75 4.35 3.50 1hqtA1 LEU 228 HB2 -0.38 -0.01 0.11 -0.04 1.64 1.31 1hqtA1 LEU 228 HB3 -0.23 0.06 0.15 -0.04 1.64 1.58 1hqtA1 LEU 228 HG -0.25 -0.00 -0.13 -0.04 1.64 1.22 1hqtA1 LEU 228 HD13 -0.79 -0.00 0.02 -0.04 0.93 0.12 1hqtA1 LEU 228 HD23 -0.28 -0.01 -0.22 -0.04 0.89 0.34 1hqtA1 LEU 229 H -0.10 0.08 -0.03 -0.55 8.37 7.78 1hqtA1 LEU 229 HA -0.06 0.03 0.52 -0.75 4.35 4.09 1hqtA1 LEU 229 HB2 -0.05 0.02 0.03 -0.04 1.64 1.60 1hqtA1 LEU 229 HB3 -0.04 -0.00 0.02 -0.04 1.64 1.58 1hqtA1 LEU 229 HG -0.04 -0.00 0.00 -0.04 1.64 1.56 1hqtA1 LEU 229 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 1hqtA1 LEU 229 HD23 -0.08 0.01 0.06 -0.04 0.89 0.84 1hqtA1 GLU 230 H -0.03 0.09 0.10 -0.55 8.60 8.22 1hqtA1 GLU 230 HA -0.01 -0.02 0.28 -0.75 4.29 3.78 1hqtA1 GLU 230 HB2 0.00 0.41 0.54 -0.04 2.09 3.01 1hqtA1 GLU 230 HB3 0.00 -0.06 0.13 -0.04 1.99 2.02 1hqtA1 GLU 230 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1hqtA1 GLU 230 HG3 -0.02 -0.11 -0.52 -0.04 2.34 1.65 1hqtA1 GLU 231 H -0.03 0.38 -0.24 -0.55 8.60 8.17 1hqtA1 GLU 231 HA 0.02 0.14 0.51 -0.75 4.29 4.20 1hqtA1 GLU 231 HB2 -0.05 0.00 0.24 -0.04 2.09 2.23 1hqtA1 GLU 231 HB3 -0.01 -0.13 0.09 -0.04 1.99 1.90 1hqtA1 GLU 231 HG2 0.08 0.31 0.02 -0.04 2.34 2.71 1hqtA1 GLU 231 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 1hqtA1 PRO 232 HA -0.01 0.06 0.43 -0.51 4.44 4.41 1hqtA1 PRO 232 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 1hqtA1 PRO 232 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1hqtA1 PRO 232 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 1hqtA1 PRO 232 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 1hqtA1 PRO 232 HD2 0.01 0.09 0.30 -0.04 3.68 4.04 1hqtA1 PRO 232 HD3 0.00 0.25 0.26 -0.04 3.65 4.12 1hqtA1 VAL 233 H -0.03 0.16 -0.27 -0.55 8.24 7.55 1hqtA1 VAL 233 HA -0.04 0.09 0.43 -0.75 4.13 3.85 1hqtA1 VAL 233 HB -0.10 0.03 -0.05 -0.04 2.12 1.97 1hqtA1 VAL 233 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.76 1hqtA1 VAL 233 HG23 -0.04 0.03 -0.00 -0.04 0.95 0.90 1hqtA1 VAL 234 H -0.07 0.17 -0.14 -0.55 8.24 7.65 1hqtA1 VAL 234 HA -0.08 0.08 0.39 -0.75 4.13 3.76 1hqtA1 VAL 234 HB -0.06 0.09 0.18 -0.04 2.12 2.29 1hqtA1 VAL 234 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 1hqtA1 VAL 234 HG23 -0.13 0.02 0.05 -0.04 0.95 0.85 1hqtA1 GLN 235 H -0.03 0.46 -0.24 -0.55 8.47 8.12 1hqtA1 GLN 235 HA -0.01 0.04 0.48 -0.75 4.36 4.12 1hqtA1 GLN 235 HB2 -0.01 0.08 0.05 -0.04 2.15 2.23 1hqtA1 GLN 235 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 1hqtA1 GLN 235 HG2 -0.01 -0.07 -0.02 -0.04 2.40 2.26 1hqtA1 GLN 235 HG3 -0.02 0.07 -0.18 -0.04 2.39 2.22 1hqtA1 GLN 235 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 1hqtA1 GLN 235 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 1hqtA1 ALA 236 H -0.02 0.59 -0.13 -0.55 8.40 8.29 1hqtA1 ALA 236 HA -0.01 0.02 0.43 -0.75 4.34 4.03 1hqtA1 ALA 236 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1hqtA1 LEU 237 H -0.02 0.64 -0.07 -0.55 8.37 8.37 1hqtA1 LEU 237 HA 0.12 -0.01 0.42 -0.75 4.35 4.14 1hqtA1 LEU 237 HB2 -0.07 0.12 0.12 -0.04 1.64 1.77 1hqtA1 LEU 237 HB3 0.04 0.00 -0.09 -0.04 1.64 1.56 1hqtA1 LEU 237 HG -0.41 -0.03 -0.02 -0.04 1.64 1.14 1hqtA1 LEU 237 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 1hqtA1 LEU 237 HD23 -0.35 0.04 -0.08 -0.04 0.89 0.46 1hqtA1 ALA 238 H 0.03 0.40 -0.37 -0.55 8.40 7.91 1hqtA1 ALA 238 HA 0.07 0.00 0.29 -0.75 4.34 3.95 1hqtA1 ALA 238 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 1hqtA1 GLU 239 H 0.01 0.48 -0.25 -0.55 8.60 8.29 1hqtA1 GLU 239 HA -0.01 0.02 0.49 -0.75 4.29 4.04 1hqtA1 GLU 239 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 1hqtA1 GLU 239 HB3 -0.01 0.14 0.25 -0.04 1.99 2.33 1hqtA1 GLU 239 HG2 -0.03 0.04 -0.32 -0.04 2.34 1.98 1hqtA1 GLU 239 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 1hqtA1 LYS 240 H -0.01 0.61 0.05 -0.55 8.42 8.52 1hqtA1 LYS 240 HA -0.12 -0.01 0.36 -0.75 4.32 3.80 1hqtA1 LYS 240 HB2 -0.09 -0.03 0.11 -0.04 1.87 1.81 1hqtA1 LYS 240 HB3 -0.06 0.01 0.17 -0.04 1.79 1.88 1hqtA1 LYS 240 HG2 -1.04 0.06 -0.29 -0.04 1.46 0.15 1hqtA1 LYS 240 HG3 -0.31 -0.03 0.02 -0.04 1.46 1.10 1hqtA1 LYS 240 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.50 1hqtA1 LYS 240 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.54 1hqtA1 LYS 240 HE2 -0.49 0.06 -0.03 -0.04 2.99 2.49 1hqtA1 LYS 240 HE3 -0.19 0.01 -0.01 -0.04 2.99 2.76 1hqtA1 TYR 241 H 0.13 0.57 -0.20 -0.55 8.29 8.24 1hqtA1 TYR 241 HA -0.02 0.15 0.73 -0.75 4.56 4.66 1hqtA1 TYR 241 HB2 -0.07 0.06 -0.04 -0.04 3.06 2.97 1hqtA1 TYR 241 HB3 -0.28 -0.02 0.04 -0.04 2.98 2.69 1hqtA1 TYR 241 HD2 0.17 0.11 0.02 -0.04 7.15 7.40 1hqtA1 TYR 241 HE2 0.18 -0.05 0.02 -0.04 6.85 6.95 1hqtA1 ASN 242 H -0.02 0.33 -0.53 -0.55 8.53 7.77 1hqtA1 ASN 242 HA -0.03 0.02 0.36 -0.75 4.76 4.36 1hqtA1 ASN 242 HB2 -0.03 -0.00 -0.09 -0.04 2.88 2.71 1hqtA1 ASN 242 HB3 -0.04 0.15 0.07 -0.04 2.79 2.93 1hqtA1 ASN 242 HD21 -0.02 -0.07 0.04 -0.04 7.03 6.94 1hqtA1 ASN 242 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 1hqtA1 ARG 243 H -0.03 0.68 0.13 -0.55 8.46 8.69 1hqtA1 ARG 243 HA -0.08 0.12 0.71 -0.75 4.34 4.33 1hqtA1 ARG 243 HB2 -0.15 -0.06 -0.17 -0.04 1.90 1.48 1hqtA1 ARG 243 HB3 -0.17 -0.10 0.04 -0.04 1.80 1.53 1hqtA1 ARG 243 HG2 -0.32 0.25 -0.95 -0.04 1.67 0.61 1hqtA1 ARG 243 HG3 -1.24 -0.09 -0.21 -0.04 1.67 0.09 1hqtA1 ARG 243 HD2 -0.40 -0.02 0.02 -0.04 3.22 2.78 1hqtA1 ARG 243 HD3 -0.20 0.07 0.11 -0.04 3.22 3.15 1hqtA1 SER 244 H -0.02 0.14 0.12 -0.55 8.46 8.16 1hqtA1 SER 244 HA 0.00 0.20 0.50 -0.75 4.49 4.45 1hqtA1 SER 244 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 1hqtA1 SER 244 HB3 0.00 0.11 0.10 -0.04 3.93 4.11 1hqtA1 PRO 245 HA 0.02 0.17 0.41 -0.51 4.44 4.54 1hqtA1 PRO 245 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.31 1hqtA1 PRO 245 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1hqtA1 PRO 245 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1hqtA1 PRO 245 HG3 -0.00 0.10 0.05 -0.04 2.03 2.14 1hqtA1 PRO 245 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1hqtA1 PRO 245 HD3 0.00 0.24 0.21 -0.04 3.65 4.07 1hqtA1 ALA 246 H 0.02 0.13 -0.19 -0.55 8.40 7.82 1hqtA1 ALA 246 HA 0.02 0.06 0.41 -0.75 4.34 4.08 1hqtA1 ALA 246 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 1hqtA1 GLN 247 H 0.06 0.10 -0.31 -0.55 8.47 7.77 1hqtA1 GLN 247 HA 0.09 0.12 0.34 -0.75 4.36 4.16 1hqtA1 GLN 247 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 1hqtA1 GLN 247 HB3 0.21 0.10 -0.04 -0.04 2.02 2.25 1hqtA1 GLN 247 HG2 0.06 0.28 -0.07 -0.04 2.40 2.63 1hqtA1 GLN 247 HG3 0.04 -0.21 -0.04 -0.04 2.39 2.14 1hqtA1 GLN 247 HE21 0.01 -0.03 0.15 -0.04 6.97 7.05 1hqtA1 GLN 247 HE22 0.06 0.34 0.15 -0.04 7.69 8.19 1hqtA1 ILE 248 H 0.14 0.33 -0.42 -0.55 8.25 7.75 1hqtA1 ILE 248 HA 0.57 0.06 0.33 -0.75 4.18 4.38 1hqtA1 ILE 248 HB 0.09 0.19 0.15 -0.04 1.89 2.29 1hqtA1 ILE 248 HG12 0.13 0.18 -0.15 -0.04 1.49 1.62 1hqtA1 ILE 248 HG13 0.10 0.04 -0.12 -0.04 1.21 1.19 1hqtA1 ILE 248 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 1hqtA1 ILE 248 HD13 0.39 0.01 -0.29 -0.04 0.88 0.95 1hqtA1 LEU 249 H 0.10 0.32 -0.10 -0.55 8.37 8.14 1hqtA1 LEU 249 HA 0.12 0.01 0.42 -0.75 4.35 4.14 1hqtA1 LEU 249 HB2 0.06 0.04 0.17 -0.04 1.64 1.86 1hqtA1 LEU 249 HB3 0.08 0.15 0.07 -0.04 1.64 1.90 1hqtA1 LEU 249 HG -0.01 0.14 0.06 -0.04 1.64 1.79 1hqtA1 LEU 249 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.82 1hqtA1 LEU 249 HD23 -0.13 -0.00 0.00 -0.04 0.89 0.72 1hqtA1 LEU 250 H 0.10 0.58 -0.09 -0.55 8.37 8.41 1hqtA1 LEU 250 HA 0.08 0.01 0.43 -0.75 4.35 4.12 1hqtA1 LEU 250 HB2 0.01 0.08 0.12 -0.04 1.64 1.80 1hqtA1 LEU 250 HB3 -0.04 0.08 0.04 -0.04 1.64 1.68 1hqtA1 LEU 250 HG 0.06 0.03 0.04 -0.04 1.64 1.74 1hqtA1 LEU 250 HD13 0.04 0.04 -0.05 -0.04 0.93 0.91 1hqtA1 LEU 250 HD23 0.06 -0.02 0.00 -0.04 0.89 0.88 1hqtA1 ARG 251 H 0.04 0.67 -0.10 -0.55 8.46 8.53 1hqtA1 ARG 251 HA -0.37 0.10 0.41 -0.75 4.34 3.73 1hqtA1 ARG 251 HB2 -0.54 0.05 0.11 -0.04 1.90 1.47 1hqtA1 ARG 251 HB3 -0.14 0.02 0.12 -0.04 1.80 1.75 1hqtA1 ARG 251 HG2 -1.90 -0.08 -0.16 -0.04 1.67 -0.51 1hqtA1 ARG 251 HG3 -1.18 -0.09 -0.28 -0.04 1.67 0.08 1hqtA1 ARG 251 HD2 -0.67 -0.01 0.20 -0.04 3.22 2.69 1hqtA1 ARG 251 HD3 -1.27 0.11 0.02 -0.04 3.22 2.04 1hqtA1 TRP 252 H 0.37 0.44 -0.41 -0.55 7.97 7.82 1hqtA1 TRP 252 HA 0.14 -0.05 0.36 -0.75 4.62 4.32 1hqtA1 TRP 252 HB2 0.20 0.00 0.11 -0.04 3.23 3.50 1hqtA1 TRP 252 HB3 0.07 0.27 0.16 -0.04 3.23 3.70 1hqtA1 TRP 252 HD1 0.12 -0.05 0.02 -0.04 7.22 7.26 1hqtA1 TRP 252 HE1 0.02 0.01 -0.05 -0.04 10.20 10.15 1hqtA1 TRP 252 HE3 0.03 0.15 -0.05 -0.04 7.59 7.68 1hqtA1 TRP 252 HZ2 0.01 -0.02 -0.09 -0.04 7.44 7.29 1hqtA1 TRP 252 HZ3 0.01 -0.10 -0.31 -0.04 7.13 6.69 1hqtA1 TRP 252 HH2 -0.01 -0.07 -0.21 -0.04 7.19 6.86 1hqtA1 GLN 253 H 0.15 0.36 -0.17 -0.55 8.47 8.26 1hqtA1 GLN 253 HA -0.50 -0.03 0.43 -0.75 4.36 3.51 1hqtA1 GLN 253 HB2 -0.01 0.13 0.17 -0.04 2.15 2.41 1hqtA1 GLN 253 HB3 -0.08 0.08 -0.07 -0.04 2.02 1.91 1hqtA1 GLN 253 HG2 0.39 0.03 0.05 -0.04 2.40 2.83 1hqtA1 GLN 253 HG3 0.17 -0.06 0.01 -0.04 2.39 2.47 1hqtA1 GLN 253 HE21 0.14 -0.13 -0.44 -0.04 6.97 6.49 1hqtA1 GLN 253 HE22 0.24 0.13 -0.16 -0.04 7.69 7.86 1hqtA1 VAL 254 H -0.14 0.63 0.02 -0.55 8.24 8.21 1hqtA1 VAL 254 HA -0.11 0.08 0.36 -0.75 4.13 3.71 1hqtA1 VAL 254 HB -0.32 0.05 0.21 -0.04 2.12 2.02 1hqtA1 VAL 254 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.58 1hqtA1 VAL 254 HG23 -0.30 0.00 -0.04 -0.04 0.95 0.57 1hqtA1 GLN 255 H -0.23 0.78 -0.11 -0.55 8.47 8.36 1hqtA1 GLN 255 HA -0.16 0.01 0.39 -0.75 4.36 3.85 1hqtA1 GLN 255 HB2 -0.27 0.05 0.14 -0.04 2.15 2.04 1hqtA1 GLN 255 HB3 -0.14 0.06 0.07 -0.04 2.02 1.96 1hqtA1 GLN 255 HG2 -0.07 -0.03 -0.06 -0.04 2.40 2.19 1hqtA1 GLN 255 HG3 -0.12 0.00 0.13 -0.04 2.39 2.35 1hqtA1 GLN 255 HE21 0.05 0.42 0.04 -0.04 6.97 7.45 1hqtA1 GLN 255 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.57 1hqtA1 ARG 256 H -0.30 0.41 -0.36 -0.55 8.46 7.65 1hqtA1 ARG 256 HA -0.16 0.12 0.86 -0.75 4.34 4.41 1hqtA1 ARG 256 HB2 -0.27 -0.08 0.17 -0.04 1.90 1.68 1hqtA1 ARG 256 HB3 -0.35 -0.08 0.05 -0.04 1.80 1.38 1hqtA1 ARG 256 HG2 -0.67 0.36 0.24 -0.04 1.67 1.56 1hqtA1 ARG 256 HG3 -0.43 -0.03 -0.01 -0.04 1.67 1.16 1hqtA1 ARG 256 HD2 -0.54 -0.08 -0.01 -0.04 3.22 2.55 1hqtA1 ARG 256 HD3 -1.53 -0.03 -0.06 -0.04 3.22 1.56 1hqtA1 LYS 257 H -0.14 0.52 -0.44 -0.55 8.42 7.81 1hqtA1 LYS 257 HA -0.08 0.08 0.28 -0.75 4.32 3.85 1hqtA1 LYS 257 HB2 -0.08 0.15 0.11 -0.04 1.87 2.01 1hqtA1 LYS 257 HB3 -0.06 -0.09 0.17 -0.04 1.79 1.76 1hqtA1 LYS 257 HG2 -0.08 -0.00 -0.43 -0.04 1.46 0.90 1hqtA1 LYS 257 HG3 -0.06 -0.07 -0.08 -0.04 1.46 1.21 1hqtA1 LYS 257 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 1hqtA1 LYS 257 HD3 -0.07 0.17 -0.01 -0.04 1.68 1.73 1hqtA1 LYS 257 HE2 -0.04 -0.06 0.00 -0.04 2.99 2.85 1hqtA1 LYS 257 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.89 1hqtA1 VAL 258 H -0.16 0.52 -0.18 -0.55 8.24 7.87 1hqtA1 VAL 258 HA -0.08 0.09 0.87 -0.75 4.13 4.26 1hqtA1 VAL 258 HB -0.20 -0.03 0.05 -0.04 2.12 1.90 1hqtA1 VAL 258 HG13 -0.06 0.01 -0.23 -0.04 0.97 0.64 1hqtA1 VAL 258 HG23 -0.16 0.00 -0.10 -0.04 0.95 0.65 1hqtA1 ILE 259 H -0.03 0.41 0.27 -0.55 8.25 8.35 1hqtA1 ILE 259 HA 0.01 0.22 0.58 -0.75 4.18 4.23 1hqtA1 ILE 259 HB 0.03 -0.13 0.05 -0.04 1.89 1.80 1hqtA1 ILE 259 HG12 -0.03 0.04 -0.14 -0.04 1.49 1.31 1hqtA1 ILE 259 HG13 -0.03 0.04 0.03 -0.04 1.21 1.21 1hqtA1 ILE 259 HG23 0.12 -0.00 -0.23 -0.04 0.93 0.78 1hqtA1 ILE 259 HD13 -0.08 -0.03 -0.24 -0.04 0.88 0.49 1hqtA1 CYS 260 H 0.04 0.84 0.37 -0.55 8.50 9.20 1hqtA1 CYS 260 HA 0.06 0.14 0.98 -0.75 4.58 5.00 1hqtA1 CYS 260 HB2 0.02 0.10 0.22 -0.04 2.97 3.27 1hqtA1 CYS 260 HB3 0.05 -0.14 0.10 -0.04 2.97 2.94 1hqtA1 ILE 261 H 0.08 0.26 0.13 -0.55 8.25 8.17 1hqtA1 ILE 261 HA -0.03 0.34 1.00 -0.75 4.18 4.74 1hqtA1 ILE 261 HB -0.02 -0.05 -0.22 -0.04 1.89 1.56 1hqtA1 ILE 261 HG12 0.12 0.20 -0.09 -0.04 1.49 1.68 1hqtA1 ILE 261 HG13 0.13 -0.17 -0.02 -0.04 1.21 1.11 1hqtA1 ILE 261 HG23 -0.12 0.00 -0.42 -0.04 0.93 0.35 1hqtA1 ILE 261 HD13 0.14 -0.03 -0.20 -0.04 0.88 0.76 1hqtA1 PRO 262 HA 0.08 -0.22 0.45 -0.51 4.44 4.24 1hqtA1 PRO 262 HB2 0.07 0.03 -0.08 -0.04 2.28 2.26 1hqtA1 PRO 262 HB3 0.07 -0.06 0.09 -0.04 2.02 2.08 1hqtA1 PRO 262 HG2 0.16 0.12 0.02 -0.04 2.03 2.28 1hqtA1 PRO 262 HG3 0.08 0.17 0.02 -0.04 2.03 2.26 1hqtA1 PRO 262 HD2 0.06 0.32 -0.17 -0.04 3.68 3.86 1hqtA1 PRO 262 HD3 0.06 0.03 -0.04 -0.04 3.65 3.67 1hqtA1 LYS 263 H 0.04 -0.02 0.23 -0.55 8.42 8.12 1hqtA1 LYS 263 HA -0.01 0.36 0.93 -0.75 4.32 4.84 1hqtA1 LYS 263 HB2 0.02 -0.14 -0.03 -0.04 1.87 1.69 1hqtA1 LYS 263 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.74 1hqtA1 LYS 263 HG2 -0.06 0.17 -0.20 -0.04 1.46 1.33 1hqtA1 LYS 263 HG3 -0.10 0.04 -0.22 -0.04 1.46 1.14 1hqtA1 LYS 263 HD2 -0.14 -0.04 -0.22 -0.04 1.69 1.24 1hqtA1 LYS 263 HD3 -0.08 0.01 -1.00 -0.04 1.68 0.56 1hqtA1 LYS 263 HE2 -0.10 -0.01 -0.30 -0.04 2.99 2.53 1hqtA1 LYS 263 HE3 -0.19 0.16 -0.32 -0.04 2.99 2.60 1hqtA1 SER 264 H -0.05 0.43 0.15 -0.55 8.46 8.45 1hqtA1 SER 264 HA -0.05 0.00 0.40 -0.75 4.49 4.10 1hqtA1 SER 264 HB2 -0.00 0.18 -0.19 -0.04 3.95 3.90 1hqtA1 SER 264 HB3 -0.00 0.10 -0.18 -0.04 3.93 3.81 1hqtA1 VAL 265 H -0.04 0.14 0.08 -0.55 8.24 7.87 1hqtA1 VAL 265 HA -0.02 0.24 0.78 -0.75 4.13 4.38 1hqtA1 VAL 265 HB -0.03 0.05 0.09 -0.04 2.12 2.19 1hqtA1 VAL 265 HG13 -0.05 -0.00 -0.22 -0.04 0.97 0.65 1hqtA1 VAL 265 HG23 -0.05 -0.00 -0.11 -0.04 0.95 0.74 1hqtA1 THR 266 H -0.01 0.03 -0.04 -0.55 8.28 7.72 1hqtA1 THR 266 HA -0.01 0.26 0.74 -0.75 4.39 4.63 1hqtA1 THR 266 HB 0.01 -0.06 0.14 -0.04 4.32 4.36 1hqtA1 THR 266 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.07 1hqtA1 PRO 267 HA 0.12 0.12 0.32 -0.51 4.44 4.49 1hqtA1 PRO 267 HB2 -0.05 -0.03 0.09 -0.04 2.28 2.25 1hqtA1 PRO 267 HB3 -0.20 0.09 0.05 -0.04 2.02 1.92 1hqtA1 PRO 267 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 1hqtA1 PRO 267 HG3 -0.07 0.09 0.05 -0.04 2.03 2.06 1hqtA1 PRO 267 HD2 -0.02 0.05 0.21 -0.04 3.68 3.89 1hqtA1 PRO 267 HD3 -0.02 0.37 0.33 -0.04 3.65 4.29 1hqtA1 SER 268 H 0.03 0.08 -0.18 -0.55 8.46 7.85 1hqtA1 SER 268 HA 0.10 0.19 0.44 -0.75 4.49 4.46 1hqtA1 SER 268 HB2 0.04 0.05 0.08 -0.04 3.95 4.08 1hqtA1 SER 268 HB3 0.02 -0.00 0.06 -0.04 3.93 3.97 1hqtA1 ARG 269 H 0.06 0.27 -0.30 -0.55 8.46 7.94 1hqtA1 ARG 269 HA 0.05 0.13 0.72 -0.75 4.34 4.49 1hqtA1 ARG 269 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 1hqtA1 ARG 269 HB3 0.04 0.00 -0.05 -0.04 1.80 1.75 1hqtA1 ARG 269 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 1hqtA1 ARG 269 HG3 0.02 -0.06 -0.11 -0.04 1.67 1.47 1hqtA1 ARG 269 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 1hqtA1 ARG 269 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 1hqtA1 ILE 270 H 0.11 0.35 -0.07 -0.55 8.25 8.09 1hqtA1 ILE 270 HA 0.11 0.01 0.27 -0.75 4.18 3.82 1hqtA1 ILE 270 HB 0.20 0.15 0.05 -0.04 1.89 2.25 1hqtA1 ILE 270 HG12 -0.05 0.06 -0.07 -0.04 1.49 1.39 1hqtA1 ILE 270 HG13 0.05 -0.12 -0.16 -0.04 1.21 0.95 1hqtA1 ILE 270 HG23 -0.05 0.02 -0.23 -0.04 0.93 0.63 1hqtA1 ILE 270 HD13 0.12 -0.01 -0.22 -0.04 0.88 0.73 1hqtA1 PRO 271 HA 0.04 0.17 0.43 -0.51 4.44 4.56 1hqtA1 PRO 271 HB2 0.04 0.04 -0.03 -0.04 2.28 2.29 1hqtA1 PRO 271 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1hqtA1 PRO 271 HG2 0.10 0.04 -0.06 -0.04 2.03 2.07 1hqtA1 PRO 271 HG3 0.20 0.03 0.02 -0.04 2.03 2.24 1hqtA1 PRO 271 HD2 0.18 -0.07 -0.32 -0.04 3.68 3.43 1hqtA1 PRO 271 HD3 0.22 0.14 0.07 -0.04 3.65 4.04 1hqtA1 GLN 272 H 0.07 0.18 -0.39 -0.55 8.47 7.78 1hqtA1 GLN 272 HA 0.04 0.09 0.47 -0.75 4.36 4.20 1hqtA1 GLN 272 HB2 0.05 0.05 0.17 -0.04 2.15 2.38 1hqtA1 GLN 272 HB3 0.04 -0.13 0.04 -0.04 2.02 1.93 1hqtA1 GLN 272 HG2 0.03 -0.02 0.08 -0.04 2.40 2.45 1hqtA1 GLN 272 HG3 0.05 0.16 0.15 -0.04 2.39 2.71 1hqtA1 GLN 272 HE21 0.01 -0.08 0.00 -0.04 6.97 6.86 1hqtA1 GLN 272 HE22 0.02 0.04 0.04 -0.04 7.69 7.74 1hqtA1 ASN 273 H 0.09 0.63 -0.16 -0.55 8.53 8.54 1hqtA1 ASN 273 HA 0.04 -0.06 0.27 -0.75 4.76 4.26 1hqtA1 ASN 273 HB2 0.19 0.19 -0.01 -0.04 2.88 3.22 1hqtA1 ASN 273 HB3 0.10 -0.05 -0.00 -0.04 2.79 2.80 1hqtA1 ASN 273 HD21 0.05 -0.14 -0.21 -0.04 7.03 6.68 1hqtA1 ASN 273 HD22 0.09 0.07 -0.27 -0.04 7.74 7.59 1hqtA1 ILE 274 H -0.02 0.27 -0.53 -0.55 8.25 7.42 1hqtA1 ILE 274 HA -0.12 0.12 0.82 -0.75 4.18 4.25 1hqtA1 ILE 274 HB -0.82 -0.06 -0.06 -0.04 1.89 0.91 1hqtA1 ILE 274 HG12 -0.03 0.20 0.10 -0.04 1.49 1.71 1hqtA1 ILE 274 HG13 -0.10 -0.10 0.10 -0.04 1.21 1.08 1hqtA1 ILE 274 HG23 -0.16 0.07 -0.06 -0.04 0.93 0.73 1hqtA1 ILE 274 HD13 -0.65 -0.01 -0.17 -0.04 0.88 0.01 1hqtA1 GLN 275 H -0.01 0.21 -0.22 -0.55 8.47 7.90 1hqtA1 GLN 275 HA 0.07 0.13 0.67 -0.75 4.36 4.47 1hqtA1 GLN 275 HB2 0.03 0.01 0.31 -0.04 2.15 2.46 1hqtA1 GLN 275 HB3 0.06 -0.10 0.23 -0.04 2.02 2.16 1hqtA1 GLN 275 HG2 0.04 -0.01 0.06 -0.04 2.40 2.44 1hqtA1 GLN 275 HG3 0.01 0.22 0.09 -0.04 2.39 2.67 1hqtA1 GLN 275 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.89 1hqtA1 GLN 275 HE22 0.03 -0.02 0.05 -0.04 7.69 7.72 1hqtA1 VAL 276 H -0.30 0.56 -0.22 -0.55 8.24 7.72 1hqtA1 VAL 276 HA 0.13 0.14 0.82 -0.75 4.13 4.46 1hqtA1 VAL 276 HB -0.43 -0.07 0.13 -0.04 2.12 1.71 1hqtA1 VAL 276 HG13 -0.00 -0.02 -0.26 -0.04 0.97 0.64 1hqtA1 VAL 276 HG23 -0.70 0.03 -0.19 -0.04 0.95 0.04 1hqtA1 PHE 277 H 0.00 0.13 -0.00 -0.55 8.34 7.92 1hqtA1 PHE 277 HA -0.19 0.26 0.95 -0.75 4.62 4.90 1hqtA1 PHE 277 HB2 -0.06 0.06 -0.01 -0.04 3.15 3.10 1hqtA1 PHE 277 HB3 -0.08 -0.02 0.08 -0.04 3.06 3.00 1hqtA1 PHE 277 HD2 -0.10 0.16 -0.02 -0.04 7.28 7.28 1hqtA1 PHE 277 HE2 -0.11 0.12 0.07 -0.04 7.38 7.42 1hqtA1 PHE 277 HZ -0.08 0.00 -0.02 -0.04 7.32 7.18 1hqtA1 ASP 278 H 0.13 0.06 -0.05 -0.55 8.40 7.99 1hqtA1 ASP 278 HA 0.07 0.25 0.90 -0.75 4.63 5.10 1hqtA1 ASP 278 HB2 0.10 -0.00 0.15 -0.04 2.71 2.91 1hqtA1 ASP 278 HB3 0.10 0.01 0.00 -0.04 2.70 2.77 1hqtA1 PHE 279 H -0.13 0.19 -0.24 -0.55 8.34 7.61 1hqtA1 PHE 279 HA -0.02 0.18 0.71 -0.75 4.62 4.74 1hqtA1 PHE 279 HB2 -0.06 -0.03 0.06 -0.04 3.15 3.08 1hqtA1 PHE 279 HB3 0.02 0.08 -0.12 -0.04 3.06 3.00 1hqtA1 PHE 279 HD2 -0.39 -0.09 -0.20 -0.04 7.28 6.56 1hqtA1 PHE 279 HE2 -0.12 0.05 -0.05 -0.04 7.38 7.22 1hqtA1 PHE 279 HZ -0.09 0.01 -0.23 -0.04 7.32 6.97 1hqtA1 THR 280 H 0.03 0.23 0.11 -0.55 8.28 8.10 1hqtA1 THR 280 HA -0.56 0.19 0.75 -0.75 4.39 4.01 1hqtA1 THR 280 HB -0.02 -0.06 -0.09 -0.04 4.32 4.11 1hqtA1 THR 280 HG23 -0.10 0.09 0.01 -0.04 1.22 1.18 1hqtA1 PHE 281 H -0.29 0.20 0.10 -0.55 8.34 7.81 1hqtA1 PHE 281 HA -0.01 0.08 0.68 -0.75 4.62 4.62 1hqtA1 PHE 281 HB2 0.00 0.06 -0.00 -0.04 3.15 3.17 1hqtA1 PHE 281 HB3 0.05 -0.10 -0.01 -0.04 3.06 2.97 1hqtA1 PHE 281 HD2 -0.17 0.04 -0.17 -0.04 7.28 6.94 1hqtA1 PHE 281 HE2 0.02 0.07 -0.11 -0.04 7.38 7.32 1hqtA1 PHE 281 HZ 0.16 -0.04 -0.03 -0.04 7.32 7.36 1hqtA1 SER 282 H 0.26 0.04 0.16 -0.55 8.46 8.37 1hqtA1 SER 282 HA 0.11 0.25 0.57 -0.75 4.49 4.67 1hqtA1 SER 282 HB2 0.09 0.05 0.16 -0.04 3.95 4.21 1hqtA1 SER 282 HB3 0.14 0.12 0.11 -0.04 3.93 4.26 1hqtA1 PRO 283 HA 0.07 0.15 0.43 -0.51 4.44 4.58 1hqtA1 PRO 283 HB2 0.04 -0.02 0.09 -0.04 2.28 2.35 1hqtA1 PRO 283 HB3 0.04 0.09 0.09 -0.04 2.02 2.19 1hqtA1 PRO 283 HG2 0.04 0.07 0.10 -0.04 2.03 2.19 1hqtA1 PRO 283 HG3 0.04 0.13 0.09 -0.04 2.03 2.24 1hqtA1 PRO 283 HD2 0.06 0.07 0.22 -0.04 3.68 3.99 1hqtA1 PRO 283 HD3 0.06 0.22 0.22 -0.04 3.65 4.12 1hqtA1 GLU 284 H 0.06 0.15 -0.16 -0.55 8.60 8.10 1hqtA1 GLU 284 HA 0.04 0.11 0.41 -0.75 4.29 4.10 1hqtA1 GLU 284 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 1hqtA1 GLU 284 HB3 0.04 -0.02 0.04 -0.04 1.99 2.02 1hqtA1 GLU 284 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.12 1hqtA1 GLU 284 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1hqtA1 GLU 285 H 0.08 0.13 -0.27 -0.55 8.60 7.99 1hqtA1 GLU 285 HA -0.02 0.06 0.47 -0.75 4.29 4.05 1hqtA1 GLU 285 HB2 0.08 0.06 0.10 -0.04 2.09 2.29 1hqtA1 GLU 285 HB3 -0.17 0.05 0.04 -0.04 1.99 1.87 1hqtA1 GLU 285 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 1hqtA1 GLU 285 HG3 0.08 -0.10 0.04 -0.04 2.34 2.33 1hqtA1 MET 286 H 0.11 0.42 -0.27 -0.55 8.47 8.19 1hqtA1 MET 286 HA 0.28 0.05 0.40 -0.75 4.52 4.50 1hqtA1 MET 286 HB2 0.12 0.14 0.15 -0.04 2.15 2.51 1hqtA1 MET 286 HB3 0.18 0.00 -0.02 -0.04 2.03 2.15 1hqtA1 MET 286 HG2 0.20 0.08 -0.15 -0.04 2.63 2.71 1hqtA1 MET 286 HG3 0.11 0.04 -0.08 -0.04 2.56 2.59 1hqtA1 MET 286 HE3 -0.07 0.06 -0.05 -0.04 2.10 2.00 1hqtA1 LYS 287 H 0.08 0.49 -0.16 -0.55 8.42 8.27 1hqtA1 LYS 287 HA 0.08 0.03 0.40 -0.75 4.32 4.07 1hqtA1 LYS 287 HB2 0.05 -0.01 0.10 -0.04 1.87 1.97 1hqtA1 LYS 287 HB3 0.04 0.12 0.24 -0.04 1.79 2.15 1hqtA1 LYS 287 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.39 1hqtA1 LYS 287 HG3 0.02 0.01 -0.35 -0.04 1.46 1.10 1hqtA1 LYS 287 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1hqtA1 LYS 287 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1hqtA1 LYS 287 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1hqtA1 LYS 287 HE3 0.02 0.00 -0.05 -0.04 2.99 2.91 1hqtA1 GLN 288 H 0.01 0.48 -0.17 -0.55 8.47 8.24 1hqtA1 GLN 288 HA -0.01 0.02 0.38 -0.75 4.36 3.98 1hqtA1 GLN 288 HB2 -0.06 0.12 0.15 -0.04 2.15 2.32 1hqtA1 GLN 288 HB3 -0.05 -0.08 0.02 -0.04 2.02 1.88 1hqtA1 GLN 288 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1hqtA1 GLN 288 HG3 0.00 0.34 0.12 -0.04 2.39 2.81 1hqtA1 GLN 288 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1hqtA1 GLN 288 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 1hqtA1 LEU 289 H -0.05 0.52 -0.22 -0.55 8.37 8.07 1hqtA1 LEU 289 HA -0.27 -0.03 0.48 -0.75 4.35 3.78 1hqtA1 LEU 289 HB2 -0.09 0.12 0.17 -0.04 1.64 1.80 1hqtA1 LEU 289 HB3 -1.03 -0.04 0.02 -0.04 1.64 0.54 1hqtA1 LEU 289 HG -0.24 0.04 0.00 -0.04 1.64 1.40 1hqtA1 LEU 289 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 1hqtA1 LEU 289 HD23 -0.34 -0.03 -0.07 -0.04 0.89 0.41 1hqtA1 ASP 290 H 0.09 0.71 -0.08 -0.55 8.40 8.58 1hqtA1 ASP 290 HA 0.19 -0.03 0.43 -0.75 4.63 4.48 1hqtA1 ASP 290 HB2 0.11 0.14 0.22 -0.04 2.71 3.14 1hqtA1 ASP 290 HB3 0.12 -0.09 0.04 -0.04 2.70 2.73 1hqtA1 ALA 291 H -0.00 0.41 -0.39 -0.55 8.40 7.87 1hqtA1 ALA 291 HA 0.02 0.02 0.45 -0.75 4.34 4.07 1hqtA1 ALA 291 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 1hqtA1 LEU 292 H -0.07 0.45 -0.53 -0.55 8.37 7.68 1hqtA1 LEU 292 HA 0.04 0.01 0.47 -0.75 4.35 4.11 1hqtA1 LEU 292 HB2 -0.17 0.23 0.09 -0.04 1.64 1.75 1hqtA1 LEU 292 HB3 0.09 -0.15 -0.02 -0.04 1.64 1.51 1hqtA1 LEU 292 HG -0.12 0.15 0.12 -0.04 1.64 1.75 1hqtA1 LEU 292 HD13 -0.23 -0.05 0.04 -0.04 0.93 0.64 1hqtA1 LEU 292 HD23 0.04 -0.04 -0.00 -0.04 0.89 0.85 1hqtA1 ASN 293 H 0.02 0.33 -0.33 -0.55 8.53 8.00 1hqtA1 ASN 293 HA 0.08 0.09 0.60 -0.75 4.76 4.77 1hqtA1 ASN 293 HB2 0.07 0.08 0.20 -0.04 2.88 3.19 1hqtA1 ASN 293 HB3 0.04 0.05 0.16 -0.04 2.79 3.00 1hqtA1 ASN 293 HD21 0.01 -0.11 0.00 -0.04 7.03 6.89 1hqtA1 ASN 293 HD22 0.02 0.11 -0.01 -0.04 7.74 7.82 1hqtA1 LYS 294 H 0.04 0.43 0.35 -0.55 8.42 8.69 1hqtA1 LYS 294 HA -0.02 0.11 0.66 -0.75 4.32 4.32 1hqtA1 LYS 294 HB2 -0.07 -0.05 0.20 -0.04 1.87 1.91 1hqtA1 LYS 294 HB3 -0.06 0.13 -0.12 -0.04 1.79 1.70 1hqtA1 LYS 294 HG2 -0.08 0.08 0.15 -0.04 1.46 1.57 1hqtA1 LYS 294 HG3 -0.14 -0.08 0.05 -0.04 1.46 1.25 1hqtA1 LYS 294 HD2 -0.21 -0.03 0.04 -0.04 1.69 1.45 1hqtA1 LYS 294 HD3 -0.29 0.06 0.00 -0.04 1.68 1.41 1hqtA1 LYS 294 HE2 -1.40 -0.03 0.01 -0.04 2.99 1.53 1hqtA1 LYS 294 HE3 -0.43 -0.04 0.01 -0.04 2.99 2.49 1hqtA1 ASN 295 H -0.00 0.01 0.15 -0.55 8.53 8.14 1hqtA1 ASN 295 HA -0.03 -0.11 0.42 -0.75 4.76 4.29 1hqtA1 ASN 295 HB2 -0.02 0.10 -0.01 -0.04 2.88 2.92 1hqtA1 ASN 295 HB3 -0.01 0.02 0.21 -0.04 2.79 2.97 1hqtA1 ASN 295 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1hqtA1 ASN 295 HD22 0.00 0.06 -0.05 -0.04 7.74 7.71 1hqtA1 LEU 296 H -0.04 0.34 -0.24 -0.55 8.37 7.88 1hqtA1 LEU 296 HA -0.13 0.20 1.01 -0.75 4.35 4.67 1hqtA1 LEU 296 HB2 -0.17 0.13 0.02 -0.04 1.64 1.57 1hqtA1 LEU 296 HB3 -0.15 -0.05 0.03 -0.04 1.64 1.43 1hqtA1 LEU 296 HG -0.89 -0.14 -0.43 -0.04 1.64 0.14 1hqtA1 LEU 296 HD13 -0.32 0.00 -0.06 -0.04 0.93 0.50 1hqtA1 LEU 296 HD23 -0.28 -0.00 -0.05 -0.04 0.89 0.52 1hqtA1 ARG 297 H -0.15 0.28 0.13 -0.55 8.46 8.17 1hqtA1 ARG 297 HA -0.05 0.12 0.92 -0.75 4.34 4.58 1hqtA1 ARG 297 HB2 -0.10 -0.08 0.01 -0.04 1.90 1.69 1hqtA1 ARG 297 HB3 -0.16 0.05 -0.07 -0.04 1.80 1.58 1hqtA1 ARG 297 HG2 -0.11 0.07 0.04 -0.04 1.67 1.63 1hqtA1 ARG 297 HG3 -0.03 -0.05 -0.35 -0.04 1.67 1.20 1hqtA1 ARG 297 HD2 -0.42 0.00 -0.10 -0.04 3.22 2.66 1hqtA1 ARG 297 HD3 -0.64 -0.05 -0.12 -0.04 3.22 2.37 1hqtA1 PHE 298 H 0.30 0.08 0.11 -0.55 8.34 8.28 1hqtA1 PHE 298 HA 0.19 0.29 0.87 -0.75 4.62 5.21 1hqtA1 PHE 298 HB2 0.19 -0.06 0.02 -0.04 3.15 3.27 1hqtA1 PHE 298 HB3 0.19 0.04 0.02 -0.04 3.06 3.27 1hqtA1 PHE 298 HD2 0.12 -0.01 -0.02 -0.04 7.28 7.33 1hqtA1 PHE 298 HE2 0.19 -0.02 -0.05 -0.04 7.38 7.47 1hqtA1 PHE 298 HZ 0.23 0.07 -0.05 -0.04 7.32 7.53 1hqtA1 ILE 299 H 0.35 0.00 -0.02 -0.55 8.25 8.03 1hqtA1 ILE 299 HA 0.55 0.22 0.61 -0.75 4.18 4.81 1hqtA1 ILE 299 HB 0.49 -0.00 0.16 -0.04 1.89 2.49 1hqtA1 ILE 299 HG12 0.45 -0.08 0.03 -0.04 1.49 1.85 1hqtA1 ILE 299 HG13 0.75 -0.01 -0.03 -0.04 1.21 1.88 1hqtA1 ILE 299 HG23 0.43 -0.00 0.03 -0.04 0.93 1.35 1hqtA1 ILE 299 HD13 0.48 0.02 -0.17 -0.04 0.88 1.17 1hqtA1 VAL 300 H 0.47 0.53 -0.26 -0.55 8.24 8.43 1hqtA1 VAL 300 HA 0.51 0.14 0.92 -0.75 4.13 4.94 1hqtA1 VAL 300 HB 0.28 -0.05 -0.03 -0.04 2.12 2.28 1hqtA1 VAL 300 HG13 0.33 -0.03 -0.18 -0.04 0.97 1.05 1hqtA1 VAL 300 HG23 0.21 0.02 -0.15 -0.04 0.95 0.98 1hqtA1 PRO 301 HA -0.57 0.07 0.29 -0.51 4.44 3.71 1hqtA1 PRO 301 HB2 -0.13 0.09 0.15 -0.04 2.28 2.34 1hqtA1 PRO 301 HB3 -0.10 0.08 0.20 -0.04 2.02 2.15 1hqtA1 PRO 301 HG2 0.04 0.24 0.04 -0.04 2.03 2.30 1hqtA1 PRO 301 HG3 0.02 -0.17 0.22 -0.04 2.03 2.07 1hqtA1 PRO 301 HD2 0.31 0.15 0.21 -0.04 3.68 4.30 1hqtA1 PRO 301 HD3 0.19 0.16 0.21 -0.04 3.65 4.16 1hqtA1 MET 302 H -0.34 -0.07 0.15 -0.55 8.47 7.66 1hqtA1 MET 302 HA -0.12 0.28 0.91 -0.75 4.52 4.84 1hqtA1 MET 302 HB2 -0.11 0.00 -0.01 -0.04 2.15 2.00 1hqtA1 MET 302 HB3 -0.34 0.10 -0.11 -0.04 2.03 1.64 1hqtA1 MET 302 HG2 -0.17 -0.03 0.09 -0.04 2.63 2.49 1hqtA1 MET 302 HG3 -0.21 0.09 0.02 -0.04 2.56 2.42 1hqtA1 MET 302 HE3 -1.47 0.04 -0.05 -0.04 2.10 0.58 1hqtA1 LEU 303 H -0.18 0.00 0.15 -0.55 8.37 7.80 1hqtA1 LEU 303 HA -0.09 0.02 0.36 -0.75 4.35 3.89 1hqtA1 LEU 303 HB2 -0.10 -0.17 0.11 -0.04 1.64 1.43 1hqtA1 LEU 303 HB3 -0.07 0.15 0.01 -0.04 1.64 1.68 1hqtA1 LEU 303 HG -0.07 -0.02 0.06 -0.04 1.64 1.57 1hqtA1 LEU 303 HD13 -0.05 0.04 -0.07 -0.04 0.93 0.81 1hqtA1 LEU 303 HD23 -0.08 -0.01 0.04 -0.04 0.89 0.80 1hqtA1 THR 304 H -0.05 -0.10 -0.27 -0.55 8.28 7.30 1hqtA1 THR 304 HA -0.02 0.25 0.45 -0.75 4.39 4.31 1hqtA1 THR 304 HB -0.02 -0.07 0.01 -0.04 4.32 4.21 1hqtA1 THR 304 HG23 -0.00 -0.02 -0.24 -0.04 1.22 0.91 1hqtA1 VAL 305 H -0.01 0.74 0.30 -0.55 8.24 8.71 1hqtA1 VAL 305 HA -0.02 0.06 0.83 -0.75 4.13 4.25 1hqtA1 VAL 305 HB -0.02 0.03 0.12 -0.04 2.12 2.21 1hqtA1 VAL 305 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1hqtA1 VAL 305 HG23 -0.03 0.11 -0.14 -0.04 0.95 0.85 1hqtA1 ASP 306 H -0.01 0.16 0.10 -0.55 8.40 8.10 1hqtA1 ASP 306 HA -0.01 0.01 0.34 -0.75 4.63 4.23 1hqtA1 ASP 306 HB2 -0.01 0.18 -0.09 -0.04 2.71 2.75 1hqtA1 ASP 306 HB3 -0.00 0.02 0.19 -0.04 2.70 2.86 1hqtA1 GLY 307 H -0.00 0.05 -0.14 -0.55 8.43 7.78 1hqtA1 GLY 307 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 1hqtA1 GLY 307 HA3 0.00 0.05 0.32 -0.51 4.01 3.88 1hqtA1 LYS 308 H -0.00 0.18 -0.67 -0.55 8.42 7.37 1hqtA1 LYS 308 HA 0.01 0.15 0.95 -0.75 4.32 4.68 1hqtA1 LYS 308 HB2 0.00 0.11 -0.09 -0.04 1.87 1.85 1hqtA1 LYS 308 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.74 1hqtA1 LYS 308 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1hqtA1 LYS 308 HG3 0.01 0.06 -0.05 -0.04 1.46 1.45 1hqtA1 LYS 308 HD2 0.01 0.05 0.20 -0.04 1.69 1.91 1hqtA1 LYS 308 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1hqtA1 LYS 308 HE2 0.01 -0.03 0.02 -0.04 2.99 2.96 1hqtA1 LYS 308 HE3 0.02 0.02 0.06 -0.04 2.99 3.05 1hqtA1 ARG 309 H 0.02 0.17 0.11 -0.55 8.46 8.21 1hqtA1 ARG 309 HA 0.00 0.16 0.68 -0.75 4.34 4.43 1hqtA1 ARG 309 HB2 0.04 -0.02 0.16 -0.04 1.90 2.04 1hqtA1 ARG 309 HB3 0.04 0.10 0.01 -0.04 1.80 1.91 1hqtA1 ARG 309 HG2 0.03 -0.06 -0.05 -0.04 1.67 1.56 1hqtA1 ARG 309 HG3 0.06 0.00 -0.01 -0.04 1.67 1.69 1hqtA1 ARG 309 HD2 0.01 0.08 -0.04 -0.04 3.22 3.23 1hqtA1 ARG 309 HD3 0.03 -0.05 -0.10 -0.04 3.22 3.06 1hqtA1 VAL 310 H -0.02 0.44 0.08 -0.55 8.24 8.19 1hqtA1 VAL 310 HA 0.01 0.18 0.78 -0.75 4.13 4.35 1hqtA1 VAL 310 HB -0.03 0.05 -0.09 -0.04 2.12 2.01 1hqtA1 VAL 310 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.88 1hqtA1 VAL 310 HG23 -0.01 0.00 -0.35 -0.04 0.95 0.56 1hqtA1 PRO 311 HA 0.02 -0.02 0.35 -0.51 4.44 4.28 1hqtA1 PRO 311 HB2 -0.12 -0.04 0.05 -0.04 2.28 2.13 1hqtA1 PRO 311 HB3 0.07 -0.04 0.04 -0.04 2.02 2.05 1hqtA1 PRO 311 HG2 0.11 0.09 0.03 -0.04 2.03 2.22 1hqtA1 PRO 311 HG3 0.13 0.08 -0.02 -0.04 2.03 2.19 1hqtA1 PRO 311 HD2 0.00 0.10 0.15 -0.04 3.68 3.90 1hqtA1 PRO 311 HD3 0.04 0.22 0.11 -0.04 3.65 3.98 1hqtA1 ARG 312 H -0.05 0.05 0.16 -0.55 8.46 8.07 1hqtA1 ARG 312 HA -0.07 0.25 0.48 -0.75 4.34 4.24 1hqtA1 ARG 312 HB2 -0.11 -0.06 0.13 -0.04 1.90 1.81 1hqtA1 ARG 312 HB3 -0.06 -0.05 0.16 -0.04 1.80 1.81 1hqtA1 ARG 312 HG2 -0.01 0.02 -0.15 -0.04 1.67 1.48 1hqtA1 ARG 312 HG3 -0.08 0.05 0.09 -0.04 1.67 1.69 1hqtA1 ARG 312 HD2 -0.08 0.04 0.03 -0.04 3.22 3.17 1hqtA1 ARG 312 HD3 -0.12 -0.07 0.06 -0.04 3.22 3.05 1hqtA1 ASP 313 H -0.14 0.07 -0.01 -0.55 8.40 7.77 1hqtA1 ASP 313 HA -0.13 0.24 0.85 -0.75 4.63 4.84 1hqtA1 ASP 313 HB2 -0.34 0.03 0.05 -0.04 2.71 2.41 1hqtA1 ASP 313 HB3 -0.85 0.01 0.16 -0.04 2.70 1.98 1hqtA1 ALA 314 H -0.43 0.23 -0.47 -0.55 8.40 7.18 1hqtA1 ALA 314 HA -1.87 0.02 0.29 -0.75 4.34 2.03 1hqtA1 ALA 314 HB3 -0.32 0.04 -0.01 -0.04 1.41 1.07 1hqtA1 GLY 315 H -0.25 0.03 -0.66 -0.55 8.43 6.99 1hqtA1 GLY 315 HA2 -0.12 0.12 0.42 -0.51 4.01 3.91 1hqtA1 GLY 315 HA3 -0.11 -0.00 0.20 -0.51 4.01 3.59 1hqtA1 HIS 316 H -0.32 0.38 -0.17 -0.55 8.41 7.76 1hqtA1 HIS 316 HA -0.29 0.09 0.44 -0.75 4.63 4.11 1hqtA1 HIS 316 HB2 -0.94 0.03 0.16 -0.04 3.26 2.47 1hqtA1 HIS 316 HB3 -0.47 -0.06 0.02 -0.04 3.20 2.64 1hqtA1 HIS 316 HD2 -1.49 -0.02 0.07 -0.04 6.97 5.49 1hqtA1 HIS 316 HE1 -0.01 0.03 0.10 -0.04 7.75 7.83 1hqtA1 PRO 317 HA -0.03 0.14 0.45 -0.51 4.44 4.49 1hqtA1 PRO 317 HB2 -0.03 0.01 0.06 -0.04 2.28 2.28 1hqtA1 PRO 317 HB3 -0.08 0.05 0.15 -0.04 2.02 2.10 1hqtA1 PRO 317 HG2 -0.12 -0.00 0.06 -0.04 2.03 1.93 1hqtA1 PRO 317 HG3 -0.18 0.04 0.09 -0.04 2.03 1.94 1hqtA1 PRO 317 HD2 -1.15 0.04 0.25 -0.04 3.68 2.78 1hqtA1 PRO 317 HD3 -0.33 0.20 0.24 -0.04 3.65 3.72 1hqtA1 LEU 318 H 0.41 0.04 -0.45 -0.55 8.37 7.83 1hqtA1 LEU 318 HA 0.07 0.22 0.80 -0.75 4.35 4.69 1hqtA1 LEU 318 HB2 0.17 -0.05 -0.04 -0.04 1.64 1.68 1hqtA1 LEU 318 HB3 0.09 -0.01 0.04 -0.04 1.64 1.73 1hqtA1 LEU 318 HG 0.12 -0.02 -0.08 -0.04 1.64 1.62 1hqtA1 LEU 318 HD13 -0.06 -0.02 0.09 -0.04 0.93 0.90 1hqtA1 LEU 318 HD23 -0.13 0.03 -0.10 -0.04 0.89 0.64 1hqtA1 TYR 319 H 0.13 0.51 -0.36 -0.55 8.29 8.02 1hqtA1 TYR 319 HA -0.05 0.03 0.45 -0.75 4.56 4.23 1hqtA1 TYR 319 HB2 -0.17 0.17 0.08 -0.04 3.06 3.11 1hqtA1 TYR 319 HB3 -0.07 0.04 0.06 -0.04 2.98 2.96 1hqtA1 TYR 319 HD2 -0.15 0.05 -0.10 -0.04 7.15 6.91 1hqtA1 TYR 319 HE2 0.11 0.06 -0.12 -0.04 6.85 6.87 1hqtA1 PRO 320 HA -0.30 0.06 0.59 -0.51 4.44 4.28 1hqtA1 PRO 320 HB2 -0.50 -0.04 -0.05 -0.04 2.28 1.65 1hqtA1 PRO 320 HB3 -0.44 0.04 0.25 -0.04 2.02 1.83 1hqtA1 PRO 320 HG2 -2.13 -0.04 0.07 -0.04 2.03 -0.10 1hqtA1 PRO 320 HG3 -0.38 0.16 0.22 -0.04 2.03 1.98 1hqtA1 PRO 320 HD2 -0.57 0.02 0.25 -0.04 3.68 3.34 1hqtA1 PRO 320 HD3 -0.04 0.20 0.33 -0.04 3.65 4.09 1hqtA1 PHE 321 H -1.39 0.10 -0.20 -0.55 8.34 6.30 1hqtA1 PHE 321 HA -0.10 0.30 0.92 -0.75 4.62 4.99 1hqtA1 PHE 321 HB2 -0.07 -0.02 0.03 -0.04 3.15 3.05 1hqtA1 PHE 321 HB3 0.03 0.08 0.11 -0.04 3.06 3.24 1hqtA1 PHE 321 HD2 0.05 0.05 -0.18 -0.04 7.28 7.16 1hqtA1 PHE 321 HE2 0.31 0.01 -0.06 -0.04 7.38 7.59 1hqtA1 PHE 321 HZ 0.21 -0.01 0.02 -0.04 7.32 7.51 1hqtA1 ASN 322 H 0.04 0.12 -0.32 -0.55 8.53 7.83 1hqtA1 ASN 322 HA 0.17 0.14 0.62 -0.75 4.76 4.94 1hqtA1 ASN 322 HB2 0.08 -0.01 0.05 -0.04 2.88 2.95 1hqtA1 ASN 322 HB3 0.08 -0.00 -0.01 -0.04 2.79 2.81 1hqtA1 ASN 322 HD21 0.15 0.17 0.00 -0.04 7.03 7.32 1hqtA1 ASN 322 HD22 0.11 0.02 -0.00 -0.04 7.74 7.83 1hqtA1 ASP 323 H 0.02 -0.00 -0.06 -0.55 8.40 7.81 1hqtA1 ASP 323 HA 0.01 0.15 0.48 -0.75 4.63 4.52 1hqtA1 ASP 323 HB2 -0.08 -0.06 0.03 -0.04 2.71 2.56 1hqtA1 ASP 323 HB3 -0.10 0.02 0.10 -0.04 2.70 2.68 1hqtA1 PRO 324 HA 0.09 0.13 0.38 -0.51 4.44 4.53 1hqtA1 PRO 324 HB2 0.21 -0.05 0.05 -0.04 2.28 2.45 1hqtA1 PRO 324 HB3 0.14 0.03 0.07 -0.04 2.02 2.21 1hqtA1 PRO 324 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 1hqtA1 PRO 324 HG3 0.05 0.09 0.09 -0.04 2.03 2.22 1hqtA1 PRO 324 HD2 -0.04 0.05 0.19 -0.04 3.68 3.84 1hqtA1 PRO 324 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 1hqtA1 TYR 325 H -0.13 0.24 -0.30 -0.55 8.29 7.55 1hqtA1 TYR 325 HA 0.02 0.26 0.22 -0.75 4.56 4.31 1hqtA1 TYR 325 HB2 -0.01 -0.03 0.04 -0.04 3.06 3.01 1hqtA1 TYR 325 HB3 -0.00 0.17 -0.29 -0.04 2.98 2.82 1hqtA1 TYR 325 HD2 -0.03 -0.01 -0.16 -0.04 7.15 6.91 1hqtA1 TYR 325 HE2 -0.01 0.08 -0.08 -0.04 6.85 6.79