============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. HIS 1 0.900 50.512 49.151 36.056 -99.200 -91.000 TRP 20 1.040 62.066 46.435 40.720 -99.200 -91.000 TRP6 20 1.020 62.607 46.935 42.966 -99.200 -91.000 HIS 23 0.900 54.531 47.357 37.795 -99.200 -91.000 PHE 37 1.000 68.431 61.907 58.351 -99.200 -91.000 TYR 40 0.840 69.444 66.559 60.043 -99.200 -91.000 HIS 42 0.900 81.233 69.846 57.059 -99.200 -91.000 PHE 45 1.000 75.365 60.765 54.663 -99.200 -91.000 TYR 64 0.840 72.813 55.626 55.082 -99.200 -91.000 TYR 68 0.840 71.885 67.661 48.882 -99.200 -91.000 TRP 72 1.040 70.690 73.007 62.930 -99.200 -91.000 TRP6 72 1.020 69.999 71.270 61.485 -99.200 -91.000 TYR 93 0.840 73.280 52.607 50.986 -99.200 -91.000 TRP 94 1.040 72.851 53.827 41.184 -99.200 -91.000 TRP6 94 1.020 70.668 52.933 41.024 -99.200 -91.000 HIS 105 0.900 65.167 68.468 58.675 -99.200 -91.000 PHE 111 1.000 62.808 85.054 60.803 -99.200 -91.000 HIS 115 0.900 65.760 83.153 62.777 -99.200 -91.000 PHE 116 1.000 64.862 73.667 61.876 -99.200 -91.000 TYR 125 0.840 54.455 79.737 52.491 -99.200 -91.000 PHE 162 1.000 64.319 67.230 45.908 -99.200 -91.000 HIS 166 0.900 60.536 67.103 55.889 -99.200 -91.000 TRP 172 1.040 57.027 69.965 62.487 -99.200 -91.000 TRP6 172 1.020 55.010 68.867 63.081 -99.200 -91.000 PHE 173 1.000 60.189 70.495 59.435 -99.200 -91.000 TRP 174 1.040 60.942 77.657 56.197 -99.200 -91.000 TRP6 174 1.020 60.147 78.312 54.059 -99.200 -91.000 TRP 175 1.040 57.893 72.977 54.766 -99.200 -91.000 TRP6 175 1.020 60.129 72.836 55.541 -99.200 -91.000 TYR 180 0.840 47.170 70.194 67.577 -99.200 -91.000 TYR 191 0.840 53.345 72.256 50.659 -99.200 -91.000 TYR 195 0.840 55.711 69.241 45.517 -99.200 -91.000 TYR 199 0.840 57.806 68.651 38.934 -99.200 -91.000 HIS 200 0.900 59.280 76.199 35.839 -99.200 -91.000 TYR 201 0.840 66.286 76.514 40.320 -99.200 -91.000 HIS 210 0.900 69.101 63.650 39.522 -99.200 -91.000 TRP 213 1.040 60.110 65.526 41.593 -99.200 -91.000 TRP6 213 1.020 60.629 67.632 42.540 -99.200 -91.000 TYR 215 0.840 51.442 65.533 49.734 -99.200 -91.000 PHE 223 1.000 43.496 70.827 58.216 -99.200 -91.000 PHE 227 1.000 48.931 71.930 53.811 -99.200 -91.000 TYR 228 0.840 48.433 64.625 45.273 -99.200 -91.000 TYR 233 0.840 52.487 70.055 39.254 -99.200 -91.000 TYR 242 0.840 59.344 60.336 63.500 -99.200 -91.000 PHE 243 1.000 54.683 54.051 64.498 -99.200 -91.000 TYR 247 0.840 49.549 46.115 64.780 -99.200 -91.000 TYR 252 0.840 47.367 51.798 53.489 -99.200 -91.000 PHE 262 1.000 51.382 54.727 52.753 -99.200 -91.000 PHE 264 1.000 53.663 53.565 57.291 -99.200 -91.000 PHE 276 1.000 58.586 51.727 67.558 -99.200 -91.000 TYR 278 0.840 61.652 50.389 64.253 -99.200 -91.000 PHE 281 1.000 56.823 50.520 60.258 -99.200 -91.000 TYR 289 0.840 49.436 50.940 58.597 -99.200 -91.000 TYR 294 0.840 60.399 54.943 50.635 -99.200 -91.000 PHE 295 1.000 61.584 49.646 57.028 -99.200 -91.000 TRP 298 1.040 65.519 61.076 61.868 -99.200 -91.000 TRP6 298 1.020 64.963 61.815 59.686 -99.200 -91.000 TRP 302 1.040 62.896 59.045 67.033 -99.200 -91.000 TRP6 302 1.020 64.366 60.887 67.292 -99.200 -91.000 TYR 314 0.840 66.831 46.532 58.301 -99.200 -91.000 HIS 315 0.900 67.603 38.850 58.811 -99.200 -91.000 TRP 318 1.040 55.063 40.628 53.117 -99.200 -91.000 TRP6 318 1.020 53.300 42.194 52.894 -99.200 -91.000 TRP 326 1.040 70.697 46.498 42.162 -99.200 -91.000 TRP6 326 1.020 70.341 47.540 40.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qhaA1 HIS 1 HA 0.06 -0.11 0.16 -0.75 4.63 3.98 2qhaA1 HIS 1 HB2 0.04 -0.02 0.01 -0.04 3.26 3.25 2qhaA1 HIS 1 HB3 0.04 -0.05 0.02 -0.04 3.20 3.17 2qhaA1 HIS 1 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.79 2qhaA1 HIS 1 HE1 -0.66 0.08 -0.08 -0.04 7.75 7.05 2qhaA1 THR 2 H 0.05 0.09 0.08 -0.55 8.28 7.95 2qhaA1 THR 2 HA 0.01 0.22 0.93 -0.75 4.39 4.79 2qhaA1 THR 2 HB 0.03 0.01 -0.03 -0.04 4.32 4.28 2qhaA1 THR 2 HG23 0.03 -0.02 0.03 -0.04 1.22 1.21 2qhaA1 VAL 3 H -0.04 0.24 0.10 -0.55 8.24 7.99 2qhaA1 VAL 3 HA -0.07 0.11 0.86 -0.75 4.13 4.27 2qhaA1 VAL 3 HB -0.04 0.01 0.13 -0.04 2.12 2.17 2qhaA1 VAL 3 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2qhaA1 VAL 3 HG23 -0.34 0.01 -0.11 -0.04 0.95 0.47 2qhaA1 SER 4 H 0.01 0.16 0.07 -0.55 8.46 8.15 2qhaA1 SER 4 HA 0.05 0.16 0.73 -0.75 4.49 4.67 2qhaA1 SER 4 HB2 0.03 -0.03 0.03 -0.04 3.95 3.93 2qhaA1 SER 4 HB3 0.04 0.13 -0.02 -0.04 3.93 4.03 2qhaA1 PRO 5 HA 0.12 0.03 0.55 -0.51 4.44 4.63 2qhaA1 PRO 5 HB2 0.11 0.12 -0.03 -0.04 2.28 2.44 2qhaA1 PRO 5 HB3 0.15 -0.01 0.08 -0.04 2.02 2.19 2qhaA1 PRO 5 HG2 0.08 -0.02 -0.12 -0.04 2.03 1.93 2qhaA1 PRO 5 HG3 0.09 0.08 -0.05 -0.04 2.03 2.12 2qhaA1 PRO 5 HD2 0.06 0.09 0.18 -0.04 3.68 3.97 2qhaA1 PRO 5 HD3 0.07 0.24 0.25 -0.04 3.65 4.17 2qhaA1 VAL 6 H 0.15 0.06 0.09 -0.55 8.24 7.98 2qhaA1 VAL 6 HA 0.02 0.13 0.39 -0.75 4.13 3.92 2qhaA1 VAL 6 HB -0.09 0.20 -0.06 -0.04 2.12 2.13 2qhaA1 VAL 6 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2qhaA1 VAL 6 HG23 0.15 -0.07 -0.26 -0.04 0.95 0.72 2qhaA1 ASN 7 H 0.19 0.01 -0.25 -0.55 8.53 7.93 2qhaA1 ASN 7 HA 0.13 0.15 0.65 -0.75 4.76 4.94 2qhaA1 ASN 7 HB2 0.18 0.02 0.05 -0.04 2.88 3.10 2qhaA1 ASN 7 HB3 0.16 -0.00 0.10 -0.04 2.79 3.00 2qhaA1 ASN 7 HD21 0.05 0.06 -0.22 -0.04 7.03 6.87 2qhaA1 ASN 7 HD22 0.11 -0.00 0.01 -0.04 7.74 7.82 2qhaA1 PRO 8 HA 0.04 0.16 0.25 -0.51 4.44 4.38 2qhaA1 PRO 8 HB2 0.02 -0.01 0.00 -0.04 2.28 2.25 2qhaA1 PRO 8 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 2qhaA1 PRO 8 HG2 0.03 -0.02 0.03 -0.04 2.03 2.04 2qhaA1 PRO 8 HG3 0.03 0.02 0.08 -0.04 2.03 2.11 2qhaA1 PRO 8 HD2 0.07 -0.00 0.23 -0.04 3.68 3.94 2qhaA1 PRO 8 HD3 0.04 0.40 0.31 -0.04 3.65 4.37 2qhaA1 ASN 9 H 0.05 0.04 -0.48 -0.55 8.53 7.59 2qhaA1 ASN 9 HA 0.03 0.20 0.69 -0.75 4.76 4.92 2qhaA1 ASN 9 HB2 0.02 0.01 -0.02 -0.04 2.88 2.85 2qhaA1 ASN 9 HB3 0.01 -0.00 0.11 -0.04 2.79 2.87 2qhaA1 ASN 9 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.87 2qhaA1 ASN 9 HD22 0.02 0.07 -0.05 -0.04 7.74 7.74 2qhaA1 ALA 10 H 0.06 0.43 -0.38 -0.55 8.40 7.95 2qhaA1 ALA 10 HA 0.06 0.02 0.47 -0.75 4.34 4.14 2qhaA1 ALA 10 HB3 0.07 -0.02 0.04 -0.04 1.41 1.46 2qhaA1 GLN 11 H 0.03 0.59 0.35 -0.55 8.47 8.90 2qhaA1 GLN 11 HA 0.02 0.09 0.54 -0.75 4.36 4.25 2qhaA1 GLN 11 HB2 0.01 -0.04 0.13 -0.04 2.15 2.20 2qhaA1 GLN 11 HB3 0.00 -0.11 0.11 -0.04 2.02 1.98 2qhaA1 GLN 11 HG2 -0.01 0.03 0.10 -0.04 2.40 2.47 2qhaA1 GLN 11 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 2qhaA1 GLN 11 HE21 -0.10 0.28 0.10 -0.04 6.97 7.21 2qhaA1 GLN 11 HE22 -0.06 -0.00 0.03 -0.04 7.69 7.62 2qhaA1 GLN 12 H 0.03 0.16 0.20 -0.55 8.47 8.31 2qhaA1 GLN 12 HA 0.04 0.13 0.40 -0.75 4.36 4.18 2qhaA1 GLN 12 HB2 0.03 0.05 0.17 -0.04 2.15 2.36 2qhaA1 GLN 12 HB3 0.04 -0.03 0.16 -0.04 2.02 2.15 2qhaA1 GLN 12 HG2 0.05 0.01 0.02 -0.04 2.40 2.43 2qhaA1 GLN 12 HG3 0.06 0.01 -0.16 -0.04 2.39 2.26 2qhaA1 GLN 12 HE21 0.05 0.05 0.01 -0.04 6.97 7.03 2qhaA1 GLN 12 HE22 0.06 -0.04 0.02 -0.04 7.69 7.69 2qhaA1 THR 13 H 0.04 0.10 -0.11 -0.55 8.28 7.76 2qhaA1 THR 13 HA 0.12 0.08 0.42 -0.75 4.39 4.25 2qhaA1 THR 13 HB -0.00 0.02 0.11 -0.04 4.32 4.41 2qhaA1 THR 13 HG23 0.15 0.03 -0.01 -0.04 1.22 1.35 2qhaA1 THR 14 H 0.01 0.09 -0.29 -0.55 8.28 7.54 2qhaA1 THR 14 HA -0.01 0.03 0.41 -0.75 4.39 4.07 2qhaA1 THR 14 HB 0.03 0.15 0.10 -0.04 4.32 4.55 2qhaA1 THR 14 HG23 0.03 -0.01 -0.28 -0.04 1.22 0.92 2qhaA1 LYS 15 H 0.05 0.60 -0.15 -0.55 8.42 8.37 2qhaA1 LYS 15 HA 0.07 0.02 0.46 -0.75 4.32 4.12 2qhaA1 LYS 15 HB2 0.05 0.07 0.15 -0.04 1.87 2.11 2qhaA1 LYS 15 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 2qhaA1 LYS 15 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 2qhaA1 LYS 15 HG3 0.05 0.11 -0.17 -0.04 1.46 1.41 2qhaA1 LYS 15 HD2 0.04 -0.04 -0.14 -0.04 1.69 1.51 2qhaA1 LYS 15 HD3 0.04 -0.07 -0.02 -0.04 1.68 1.58 2qhaA1 LYS 15 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.87 2qhaA1 LYS 15 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.94 2qhaA1 THR 16 H 0.07 0.57 -0.15 -0.55 8.28 8.22 2qhaA1 THR 16 HA 0.08 0.01 0.39 -0.75 4.39 4.12 2qhaA1 THR 16 HB 0.08 0.10 0.21 -0.04 4.32 4.67 2qhaA1 THR 16 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 2qhaA1 VAL 17 H 0.08 0.64 -0.00 -0.55 8.24 8.40 2qhaA1 VAL 17 HA 0.08 0.03 0.45 -0.75 4.13 3.93 2qhaA1 VAL 17 HB 0.05 0.03 0.14 -0.04 2.12 2.30 2qhaA1 VAL 17 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.88 2qhaA1 VAL 17 HG23 0.11 0.03 0.04 -0.04 0.95 1.08 2qhaA1 MET 18 H 0.11 0.62 -0.16 -0.55 8.47 8.49 2qhaA1 MET 18 HA 0.15 -0.04 0.31 -0.75 4.52 4.18 2qhaA1 MET 18 HB2 0.11 -0.05 0.07 -0.04 2.15 2.24 2qhaA1 MET 18 HB3 0.10 0.14 0.12 -0.04 2.03 2.35 2qhaA1 MET 18 HG2 0.11 -0.09 -0.20 -0.04 2.63 2.40 2qhaA1 MET 18 HG3 0.10 0.09 -0.35 -0.04 2.56 2.35 2qhaA1 MET 18 HE3 0.11 0.02 -0.04 -0.04 2.10 2.15 2qhaA1 ASN 19 H 0.13 0.54 -0.05 -0.55 8.53 8.59 2qhaA1 ASN 19 HA 0.12 -0.00 0.51 -0.75 4.76 4.63 2qhaA1 ASN 19 HB2 0.09 0.15 0.22 -0.04 2.88 3.29 2qhaA1 ASN 19 HB3 0.12 0.04 0.18 -0.04 2.79 3.10 2qhaA1 ASN 19 HD21 -0.06 0.03 0.01 -0.04 7.03 6.97 2qhaA1 ASN 19 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.72 2qhaA1 TRP 20 H 0.32 0.52 -0.17 -0.55 7.97 8.09 2qhaA1 TRP 20 HA 0.02 -0.01 0.40 -0.75 4.62 4.28 2qhaA1 TRP 20 HB2 -0.03 0.00 0.13 -0.04 3.23 3.28 2qhaA1 TRP 20 HB3 -0.02 0.06 0.19 -0.04 3.23 3.42 2qhaA1 TRP 20 HD1 -0.07 -0.05 -0.06 -0.04 7.22 7.00 2qhaA1 TRP 20 HE1 -0.10 0.20 -0.07 -0.04 10.20 10.20 2qhaA1 TRP 20 HE3 -0.02 0.05 -0.13 -0.04 7.59 7.45 2qhaA1 TRP 20 HZ2 -0.11 0.02 0.05 -0.04 7.44 7.36 2qhaA1 TRP 20 HZ3 -0.03 -0.06 -0.06 -0.04 7.13 6.93 2qhaA1 TRP 20 HH2 -0.08 -0.06 -0.04 -0.04 7.19 6.96 2qhaA1 LEU 21 H 0.36 0.64 -0.05 -0.55 8.37 8.78 2qhaA1 LEU 21 HA -0.03 0.02 0.41 -0.75 4.35 3.99 2qhaA1 LEU 21 HB2 0.19 0.11 0.13 -0.04 1.64 2.03 2qhaA1 LEU 21 HB3 0.16 -0.08 -0.04 -0.04 1.64 1.64 2qhaA1 LEU 21 HG 0.43 0.15 0.04 -0.04 1.64 2.21 2qhaA1 LEU 21 HD13 0.19 -0.05 -0.14 -0.04 0.93 0.89 2qhaA1 LEU 21 HD23 0.34 -0.02 -0.05 -0.04 0.89 1.12 2qhaA1 ALA 22 H 0.10 0.51 -0.19 -0.55 8.40 8.27 2qhaA1 ALA 22 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 2qhaA1 ALA 22 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2qhaA1 HIS 23 H 0.07 0.37 -0.35 -0.55 8.41 7.95 2qhaA1 HIS 23 HA -0.03 0.08 0.65 -0.75 4.63 4.58 2qhaA1 HIS 23 HB2 -0.16 0.09 0.16 -0.04 3.26 3.31 2qhaA1 HIS 23 HB3 -0.10 0.02 0.21 -0.04 3.20 3.29 2qhaA1 HIS 23 HD2 0.08 0.02 0.03 -0.04 6.97 7.06 2qhaA1 HIS 23 HE1 -0.20 -0.15 0.06 -0.04 7.75 7.42 2qhaA1 LEU 24 H -0.18 0.43 -0.20 -0.55 8.37 7.86 2qhaA1 LEU 24 HA -0.33 -0.01 0.44 -0.75 4.35 3.69 2qhaA1 LEU 24 HB2 -0.16 0.10 0.23 -0.04 1.64 1.77 2qhaA1 LEU 24 HB3 -0.23 0.02 0.16 -0.04 1.64 1.56 2qhaA1 LEU 24 HG -0.72 0.15 0.17 -0.04 1.64 1.19 2qhaA1 LEU 24 HD13 -0.21 -0.04 0.04 -0.04 0.93 0.68 2qhaA1 LEU 24 HD23 -0.96 -0.03 0.07 -0.04 0.89 -0.07 2qhaA1 PRO 25 HA -0.19 0.12 0.40 -0.51 4.44 4.26 2qhaA1 PRO 25 HB2 -0.04 -0.05 -0.04 -0.04 2.28 2.11 2qhaA1 PRO 25 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2qhaA1 PRO 25 HG2 0.01 -0.05 0.09 -0.04 2.03 2.05 2qhaA1 PRO 25 HG3 0.01 0.17 -0.00 -0.04 2.03 2.16 2qhaA1 PRO 25 HD2 -0.06 0.20 -0.09 -0.04 3.68 3.69 2qhaA1 PRO 25 HD3 -0.07 0.12 0.07 -0.04 3.65 3.73 2qhaA1 ASN 26 H -0.09 0.46 -0.49 -0.55 8.53 7.86 2qhaA1 ASN 26 HA -0.07 0.01 0.60 -0.75 4.76 4.55 2qhaA1 ASN 26 HB2 -0.02 0.28 0.07 -0.04 2.88 3.17 2qhaA1 ASN 26 HB3 -0.02 -0.26 -0.05 -0.04 2.79 2.42 2qhaA1 ASN 26 HD21 0.02 -0.11 0.08 -0.04 7.03 6.98 2qhaA1 ASN 26 HD22 0.17 0.41 0.30 -0.04 7.74 8.58 2qhaA1 ARG 27 H -0.18 0.54 -0.15 -0.55 8.46 8.11 2qhaA1 ARG 27 HA -0.11 -0.05 0.52 -0.75 4.34 3.94 2qhaA1 ARG 27 HB2 -0.25 0.18 0.06 -0.04 1.90 1.85 2qhaA1 ARG 27 HB3 -0.17 -0.14 0.17 -0.04 1.80 1.62 2qhaA1 ARG 27 HG2 -0.12 -0.15 0.05 -0.04 1.67 1.42 2qhaA1 ARG 27 HG3 -0.17 0.06 0.12 -0.04 1.67 1.64 2qhaA1 ARG 27 HD2 -0.25 0.08 0.16 -0.04 3.22 3.16 2qhaA1 ARG 27 HD3 -0.14 0.06 0.10 -0.04 3.22 3.20 2qhaA1 THR 28 H -0.11 0.08 0.15 -0.55 8.28 7.85 2qhaA1 THR 28 HA -0.16 0.24 0.82 -0.75 4.39 4.54 2qhaA1 THR 28 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 2qhaA1 THR 28 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 2qhaA1 GLU 29 H -0.22 0.37 -0.01 -0.55 8.60 8.19 2qhaA1 GLU 29 HA -0.21 0.00 0.31 -0.75 4.29 3.64 2qhaA1 GLU 29 HB2 0.06 0.16 0.11 -0.04 2.09 2.38 2qhaA1 GLU 29 HB3 0.05 0.03 -0.16 -0.04 1.99 1.87 2qhaA1 GLU 29 HG2 -0.03 -0.15 -0.16 -0.04 2.34 1.97 2qhaA1 GLU 29 HG3 -0.01 0.11 -0.27 -0.04 2.34 2.13 2qhaA1 ASN 30 H 0.04 0.58 0.30 -0.55 8.53 8.90 2qhaA1 ASN 30 HA 0.05 0.07 0.05 -0.75 4.76 4.18 2qhaA1 ASN 30 HB2 -0.02 0.06 -0.24 -0.04 2.88 2.64 2qhaA1 ASN 30 HB3 0.04 0.02 0.12 -0.04 2.79 2.92 2qhaA1 ASN 30 HD21 0.06 -0.06 -0.01 -0.04 7.03 6.97 2qhaA1 ASN 30 HD22 0.04 0.00 -0.05 -0.04 7.74 7.69 2qhaA1 ARG 31 H -0.03 0.48 0.09 -0.55 8.46 8.45 2qhaA1 ARG 31 HA -0.18 0.19 0.89 -0.75 4.34 4.49 2qhaA1 ARG 31 HB2 -0.31 0.04 -0.11 -0.04 1.90 1.48 2qhaA1 ARG 31 HB3 -0.34 0.11 -0.28 -0.04 1.80 1.24 2qhaA1 ARG 31 HG2 -0.73 -0.25 -0.37 -0.04 1.67 0.29 2qhaA1 ARG 31 HG3 -0.61 -0.01 -0.25 -0.04 1.67 0.76 2qhaA1 ARG 31 HD2 -0.74 0.13 -0.35 -0.04 3.22 2.22 2qhaA1 ARG 31 HD3 -2.21 -0.14 -0.31 -0.04 3.22 0.52 2qhaA1 VAL 32 H 0.10 0.36 0.13 -0.55 8.24 8.28 2qhaA1 VAL 32 HA 0.16 0.33 0.65 -0.75 4.13 4.51 2qhaA1 VAL 32 HB 0.32 -0.13 -0.11 -0.04 2.12 2.15 2qhaA1 VAL 32 HG13 0.39 -0.04 -0.41 -0.04 0.97 0.87 2qhaA1 VAL 32 HG23 0.39 0.08 -0.29 -0.04 0.95 1.09 2qhaA1 LEU 33 H 0.16 0.74 0.24 -0.55 8.37 8.97 2qhaA1 LEU 33 HA 0.06 0.16 0.78 -0.75 4.35 4.60 2qhaA1 LEU 33 HB2 0.15 0.04 0.22 -0.04 1.64 2.00 2qhaA1 LEU 33 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 2qhaA1 LEU 33 HG 0.17 -0.00 -0.00 -0.04 1.64 1.76 2qhaA1 LEU 33 HD13 0.27 0.02 -0.06 -0.04 0.93 1.12 2qhaA1 LEU 33 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.93 2qhaA1 SER 34 H -0.11 0.58 0.42 -0.55 8.46 8.81 2qhaA1 SER 34 HA -1.59 0.09 0.79 -0.75 4.49 3.02 2qhaA1 SER 34 HB2 -0.49 -0.06 0.09 -0.04 3.95 3.46 2qhaA1 SER 34 HB3 -0.46 0.11 0.08 -0.04 3.93 3.62 2qhaA1 GLY 35 H -0.56 0.17 0.27 -0.55 8.43 7.76 2qhaA1 GLY 35 HA2 0.02 0.18 0.84 -0.51 4.01 4.54 2qhaA1 GLY 35 HA3 -0.03 0.16 0.41 -0.51 4.01 4.04 2qhaA1 ALA 36 H 0.11 0.68 0.31 -0.55 8.40 8.96 2qhaA1 ALA 36 HA 0.15 0.34 0.78 -0.75 4.34 4.85 2qhaA1 ALA 36 HB3 0.20 -0.00 -0.05 -0.04 1.41 1.52 2qhaA1 PHE 37 H 0.01 0.58 0.13 -0.55 8.34 8.50 2qhaA1 PHE 37 HA -0.52 0.03 0.78 -0.75 4.62 4.15 2qhaA1 PHE 37 HB2 -1.04 0.13 0.02 -0.04 3.15 2.22 2qhaA1 PHE 37 HB3 -1.08 -0.18 0.14 -0.04 3.06 1.91 2qhaA1 PHE 37 HD2 -1.10 -0.01 -0.09 -0.04 7.28 6.04 2qhaA1 PHE 37 HE2 -0.55 0.00 -0.24 -0.04 7.38 6.55 2qhaA1 PHE 37 HZ -1.25 -0.01 -0.32 -0.04 7.32 5.71 2qhaA1 GLY 38 H -1.01 0.64 0.37 -0.55 8.43 7.88 2qhaA1 GLY 38 HA2 -0.77 0.01 0.72 -0.51 4.01 3.46 2qhaA1 GLY 38 HA3 -1.31 0.13 0.42 -0.51 4.01 2.73 2qhaA1 GLY 39 H -2.33 0.11 0.00 -0.55 8.43 5.67 2qhaA1 GLY 39 HA2 -0.95 0.01 0.15 -0.51 4.01 2.72 2qhaA1 GLY 39 HA3 -0.42 0.25 0.61 -0.51 4.01 3.94 2qhaA1 TYR 40 H 0.16 0.12 0.12 -0.55 8.29 8.14 2qhaA1 TYR 40 HA 0.24 0.18 0.82 -0.75 4.56 5.05 2qhaA1 TYR 40 HB2 0.33 -0.11 0.12 -0.04 3.06 3.36 2qhaA1 TYR 40 HB3 0.34 0.20 -0.02 -0.04 2.98 3.46 2qhaA1 TYR 40 HD2 0.30 0.02 0.01 -0.04 7.15 7.44 2qhaA1 TYR 40 HE2 -0.19 0.01 -0.04 -0.04 6.85 6.58 2qhaA1 SER 41 H 0.22 0.67 0.28 -0.55 8.46 9.09 2qhaA1 SER 41 HA 0.13 -0.07 0.27 -0.75 4.49 4.07 2qhaA1 SER 41 HB2 0.09 0.01 0.08 -0.04 3.95 4.09 2qhaA1 SER 41 HB3 0.12 0.24 0.14 -0.04 3.93 4.39 2qhaA1 HIS 42 H 0.21 0.09 0.12 -0.55 8.41 8.29 2qhaA1 HIS 42 HA 0.09 0.04 0.32 -0.75 4.63 4.33 2qhaA1 HIS 42 HB2 0.03 -0.15 -0.03 -0.04 3.26 3.07 2qhaA1 HIS 42 HB3 0.03 0.16 0.06 -0.04 3.20 3.41 2qhaA1 HIS 42 HD2 0.02 0.04 0.10 -0.04 6.97 7.08 2qhaA1 HIS 42 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2qhaA1 ASP 43 H 0.13 -0.01 -0.16 -0.55 8.40 7.82 2qhaA1 ASP 43 HA 0.05 0.12 0.51 -0.75 4.63 4.55 2qhaA1 ASP 43 HB2 0.22 0.22 -0.21 -0.04 2.71 2.90 2qhaA1 ASP 43 HB3 0.35 -0.18 0.00 -0.04 2.70 2.83 2qhaA1 THR 44 H 0.24 0.33 0.28 -0.55 8.28 8.58 2qhaA1 THR 44 HA 0.06 0.30 0.97 -0.75 4.39 4.97 2qhaA1 THR 44 HB 0.06 0.03 0.14 -0.04 4.32 4.50 2qhaA1 THR 44 HG23 0.16 0.02 -0.12 -0.04 1.22 1.24 2qhaA1 PHE 45 H 0.20 0.43 0.07 -0.55 8.34 8.49 2qhaA1 PHE 45 HA -0.22 0.27 0.28 -0.75 4.62 4.20 2qhaA1 PHE 45 HB2 -0.11 -0.04 -0.72 -0.04 3.15 2.23 2qhaA1 PHE 45 HB3 -0.00 -0.16 -0.15 -0.04 3.06 2.70 2qhaA1 PHE 45 HD2 -0.21 0.01 -0.25 -0.04 7.28 6.79 2qhaA1 PHE 45 HE2 -0.17 0.06 -0.14 -0.04 7.38 7.09 2qhaA1 PHE 45 HZ 0.13 0.05 -0.18 -0.04 7.32 7.28 2qhaA1 SER 46 H -0.92 0.55 0.37 -0.55 8.46 7.91 2qhaA1 SER 46 HA -0.20 0.09 0.36 -0.75 4.49 3.98 2qhaA1 SER 46 HB2 -0.08 -0.06 0.22 -0.04 3.95 3.99 2qhaA1 SER 46 HB3 -0.08 0.24 -0.07 -0.04 3.93 3.98 2qhaA1 MET 47 H -0.10 0.22 0.15 -0.55 8.47 8.20 2qhaA1 MET 47 HA -0.14 0.20 0.81 -0.75 4.52 4.64 2qhaA1 MET 47 HB2 -0.05 0.04 0.08 -0.04 2.15 2.18 2qhaA1 MET 47 HB3 -0.09 0.04 0.15 -0.04 2.03 2.09 2qhaA1 MET 47 HG2 0.02 -0.05 0.00 -0.04 2.63 2.56 2qhaA1 MET 47 HG3 0.01 0.10 0.00 -0.04 2.56 2.63 2qhaA1 MET 47 HE3 -0.18 0.01 -0.01 -0.04 2.10 1.88 2qhaA1 ALA 48 H -0.11 0.10 -0.27 -0.55 8.40 7.57 2qhaA1 ALA 48 HA -0.05 0.10 0.27 -0.75 4.34 3.91 2qhaA1 ALA 48 HB3 -0.05 0.04 0.07 -0.04 1.41 1.42 2qhaA1 GLU 49 H -0.05 0.19 -0.13 -0.55 8.60 8.06 2qhaA1 GLU 49 HA -0.00 0.05 0.48 -0.75 4.29 4.07 2qhaA1 GLU 49 HB2 -0.08 -0.05 0.15 -0.04 2.09 2.07 2qhaA1 GLU 49 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 2qhaA1 GLU 49 HG2 -0.03 0.26 -0.02 -0.04 2.34 2.50 2qhaA1 GLU 49 HG3 0.10 0.01 -0.25 -0.04 2.34 2.16 2qhaA1 ALA 50 H 0.04 0.11 -0.16 -0.55 8.40 7.85 2qhaA1 ALA 50 HA -0.01 0.07 0.47 -0.75 4.34 4.11 2qhaA1 ALA 50 HB3 -0.43 0.04 0.09 -0.04 1.41 1.07 2qhaA1 ASP 51 H -0.06 0.48 -0.20 -0.55 8.40 8.07 2qhaA1 ASP 51 HA -0.04 0.06 0.39 -0.75 4.63 4.28 2qhaA1 ASP 51 HB2 -0.04 0.04 0.11 -0.04 2.71 2.78 2qhaA1 ASP 51 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.60 2qhaA1 ARG 52 H -0.03 0.58 -0.02 -0.55 8.46 8.44 2qhaA1 ARG 52 HA -0.02 0.03 0.48 -0.75 4.34 4.08 2qhaA1 ARG 52 HB2 -0.01 0.08 0.19 -0.04 1.90 2.13 2qhaA1 ARG 52 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 2qhaA1 ARG 52 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2qhaA1 ARG 52 HG3 -0.01 0.14 0.03 -0.04 1.67 1.79 2qhaA1 ARG 52 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 2qhaA1 ARG 52 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 2qhaA1 ILE 53 H -0.04 0.52 -0.17 -0.55 8.25 8.01 2qhaA1 ILE 53 HA -0.13 -0.04 0.48 -0.75 4.18 3.73 2qhaA1 ILE 53 HB -0.07 0.14 0.22 -0.04 1.89 2.14 2qhaA1 ILE 53 HG12 -0.00 0.06 0.08 -0.04 1.49 1.58 2qhaA1 ILE 53 HG13 0.06 -0.02 -0.01 -0.04 1.21 1.20 2qhaA1 ILE 53 HG23 -0.51 0.06 -0.12 -0.04 0.93 0.32 2qhaA1 ILE 53 HD13 -0.04 -0.03 -0.01 -0.04 0.88 0.77 2qhaA1 ARG 54 H -0.07 0.51 -0.05 -0.55 8.46 8.30 2qhaA1 ARG 54 HA -0.07 0.16 0.36 -0.75 4.34 4.04 2qhaA1 ARG 54 HB2 -0.04 0.04 -0.05 -0.04 1.90 1.81 2qhaA1 ARG 54 HB3 -0.04 0.01 0.05 -0.04 1.80 1.79 2qhaA1 ARG 54 HG2 -0.02 -0.02 -0.21 -0.04 1.67 1.37 2qhaA1 ARG 54 HG3 -0.02 0.00 -0.41 -0.04 1.67 1.20 2qhaA1 ARG 54 HD2 -0.02 0.05 -0.13 -0.04 3.22 3.08 2qhaA1 ARG 54 HD3 -0.03 -0.02 -0.16 -0.04 3.22 2.97 2qhaA1 SER 55 H -0.04 0.56 -0.18 -0.55 8.46 8.25 2qhaA1 SER 55 HA -0.01 0.02 0.44 -0.75 4.49 4.18 2qhaA1 SER 55 HB2 -0.02 0.10 0.19 -0.04 3.95 4.18 2qhaA1 SER 55 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 2qhaA1 ALA 56 H -0.04 0.39 -0.27 -0.55 8.40 7.92 2qhaA1 ALA 56 HA 0.00 0.04 0.45 -0.75 4.34 4.08 2qhaA1 ALA 56 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.43 2qhaA1 THR 57 H -0.04 0.33 -0.14 -0.55 8.28 7.88 2qhaA1 THR 57 HA 0.14 0.15 0.85 -0.75 4.39 4.77 2qhaA1 THR 57 HB 0.04 -0.01 0.01 -0.04 4.32 4.31 2qhaA1 THR 57 HG23 -0.18 -0.03 -0.27 -0.04 1.22 0.70 2qhaA1 GLY 58 H 0.01 0.57 0.07 -0.55 8.43 8.53 2qhaA1 GLY 58 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 2qhaA1 GLY 58 HA3 0.09 0.06 0.64 -0.51 4.01 4.29 2qhaA1 GLN 59 H -0.03 0.08 -0.33 -0.55 8.47 7.64 2qhaA1 GLN 59 HA 0.03 0.20 0.84 -0.75 4.36 4.67 2qhaA1 GLN 59 HB2 0.05 -0.06 -0.16 -0.04 2.15 1.94 2qhaA1 GLN 59 HB3 0.11 0.01 -0.01 -0.04 2.02 2.09 2qhaA1 GLN 59 HG2 0.02 0.06 -0.36 -0.04 2.40 2.08 2qhaA1 GLN 59 HG3 -0.07 0.08 -0.11 -0.04 2.39 2.24 2qhaA1 GLN 59 HE21 0.08 -0.04 -0.02 -0.04 6.97 6.96 2qhaA1 GLN 59 HE22 0.16 -0.02 -0.11 -0.04 7.69 7.68 2qhaA1 SER 60 H 0.05 0.23 0.14 -0.55 8.46 8.33 2qhaA1 SER 60 HA 0.02 0.17 0.85 -0.75 4.49 4.78 2qhaA1 SER 60 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2qhaA1 SER 60 HB3 0.07 0.04 0.01 -0.04 3.93 4.02 2qhaA1 PRO 61 HA 0.34 0.03 0.34 -0.51 4.44 4.64 2qhaA1 PRO 61 HB2 0.22 0.27 -0.12 -0.04 2.28 2.61 2qhaA1 PRO 61 HB3 0.29 -0.03 -0.17 -0.04 2.02 2.07 2qhaA1 PRO 61 HG2 0.21 0.02 0.00 -0.04 2.03 2.22 2qhaA1 PRO 61 HG3 0.22 -0.02 -0.03 -0.04 2.03 2.16 2qhaA1 PRO 61 HD2 0.10 0.06 0.20 -0.04 3.68 4.01 2qhaA1 PRO 61 HD3 0.08 0.14 0.16 -0.04 3.65 3.99 2qhaA1 ALA 62 H 0.08 0.15 0.19 -0.55 8.40 8.27 2qhaA1 ALA 62 HA 0.15 0.02 0.40 -0.75 4.34 4.16 2qhaA1 ALA 62 HB3 0.07 0.06 0.07 -0.04 1.41 1.57 2qhaA1 ILE 63 H 0.06 0.43 0.13 -0.55 8.25 8.33 2qhaA1 ILE 63 HA 0.11 0.32 0.96 -0.75 4.18 4.81 2qhaA1 ILE 63 HB -0.10 -0.05 0.10 -0.04 1.89 1.80 2qhaA1 ILE 63 HG12 -0.12 0.05 -0.12 -0.04 1.49 1.26 2qhaA1 ILE 63 HG13 -0.04 -0.05 -0.26 -0.04 1.21 0.82 2qhaA1 ILE 63 HG23 -0.14 -0.01 -0.26 -0.04 0.93 0.48 2qhaA1 ILE 63 HD13 -0.62 0.01 -0.19 -0.04 0.88 0.04 2qhaA1 TYR 64 H 0.02 0.56 0.24 -0.55 8.29 8.56 2qhaA1 TYR 64 HA -0.19 0.24 1.05 -0.75 4.56 4.91 2qhaA1 TYR 64 HB2 -1.40 0.09 -0.14 -0.04 3.06 1.56 2qhaA1 TYR 64 HB3 -0.66 -0.04 0.00 -0.04 2.98 2.24 2qhaA1 TYR 64 HD2 -0.17 0.05 -0.04 -0.04 7.15 6.95 2qhaA1 TYR 64 HE2 -0.33 -0.02 -0.09 -0.04 6.85 6.37 2qhaA1 GLY 65 H -0.49 0.47 0.42 -0.55 8.43 8.29 2qhaA1 GLY 65 HA2 -0.09 0.37 0.84 -0.51 4.01 4.63 2qhaA1 GLY 65 HA3 -0.05 -0.04 0.33 -0.51 4.01 3.75 2qhaA1 CYS 66 H -0.09 0.83 0.53 -0.55 8.50 9.22 2qhaA1 CYS 66 HA -0.15 0.20 0.78 -0.75 4.58 4.66 2qhaA1 CYS 66 HB2 -0.59 0.03 -0.01 -0.04 2.97 2.36 2qhaA1 CYS 66 HB3 -0.25 0.07 0.08 -0.04 2.97 2.83 2qhaA1 ASP 67 H 0.06 0.41 0.32 -0.55 8.40 8.64 2qhaA1 ASP 67 HA 0.10 0.39 1.04 -0.75 4.63 5.41 2qhaA1 ASP 67 HB2 0.34 0.02 -0.08 -0.04 2.71 2.95 2qhaA1 ASP 67 HB3 0.40 -0.05 0.12 -0.04 2.70 3.12 2qhaA1 TYR 68 H 0.12 0.43 0.26 -0.55 8.29 8.55 2qhaA1 TYR 68 HA 0.04 0.15 0.62 -0.75 4.56 4.61 2qhaA1 TYR 68 HB2 0.07 0.01 0.12 -0.04 3.06 3.21 2qhaA1 TYR 68 HB3 0.03 -0.05 0.03 -0.04 2.98 2.95 2qhaA1 TYR 68 HD2 -0.00 -0.04 0.01 -0.04 7.15 7.07 2qhaA1 TYR 68 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.74 2qhaA1 ALA 69 H 0.28 -0.02 -0.15 -0.55 8.40 7.96 2qhaA1 ALA 69 HA 0.04 0.40 0.79 -0.75 4.34 4.82 2qhaA1 ALA 69 HB3 0.16 -0.06 -0.22 -0.04 1.41 1.25 2qhaA1 ARG 70 H -0.24 0.82 0.25 -0.55 8.46 8.73 2qhaA1 ARG 70 HA -1.68 0.06 0.85 -0.75 4.34 2.82 2qhaA1 ARG 70 HB2 -0.50 0.14 0.29 -0.04 1.90 1.78 2qhaA1 ARG 70 HB3 -1.31 -0.10 0.18 -0.04 1.80 0.53 2qhaA1 ARG 70 HG2 -0.04 0.05 -0.04 -0.04 1.67 1.60 2qhaA1 ARG 70 HG3 -0.11 -0.12 -0.14 -0.04 1.67 1.26 2qhaA1 ARG 70 HD2 0.11 0.27 -0.11 -0.04 3.22 3.45 2qhaA1 ARG 70 HD3 -0.00 -0.15 -0.31 -0.04 3.22 2.72 2qhaA1 GLY 71 H -0.51 0.43 -0.06 -0.55 8.43 7.74 2qhaA1 GLY 71 HA2 -0.16 -0.00 0.14 -0.51 4.01 3.48 2qhaA1 GLY 71 HA3 0.02 0.24 0.02 -0.51 4.01 3.79 2qhaA1 TRP 72 H -1.10 0.09 -0.46 -0.55 7.97 5.95 2qhaA1 TRP 72 HA -0.02 -0.01 0.71 -0.75 4.62 4.55 2qhaA1 TRP 72 HB2 -0.05 0.03 0.05 -0.04 3.23 3.22 2qhaA1 TRP 72 HB3 -0.42 -0.01 0.02 -0.04 3.23 2.77 2qhaA1 TRP 72 HD1 -0.08 0.01 -0.22 -0.04 7.22 6.89 2qhaA1 TRP 72 HE1 -0.09 0.04 -0.03 -0.04 10.20 10.08 2qhaA1 TRP 72 HE3 -1.14 -0.01 -0.05 -0.04 7.59 6.34 2qhaA1 TRP 72 HZ2 -0.22 0.03 -0.01 -0.04 7.44 7.20 2qhaA1 TRP 72 HZ3 -0.57 0.02 0.08 -0.04 7.13 6.62 2qhaA1 TRP 72 HH2 -1.25 -0.04 0.02 -0.04 7.19 5.88 2qhaA1 LEU 73 H -0.74 0.47 -0.01 -0.55 8.37 7.54 2qhaA1 LEU 73 HA -0.04 0.06 0.56 -0.75 4.35 4.18 2qhaA1 LEU 73 HB2 -0.31 0.06 0.11 -0.04 1.64 1.46 2qhaA1 LEU 73 HB3 -0.12 0.09 -0.08 -0.04 1.64 1.49 2qhaA1 LEU 73 HG -0.86 -0.09 0.08 -0.04 1.64 0.72 2qhaA1 LEU 73 HD13 -0.15 0.02 0.04 -0.04 0.93 0.80 2qhaA1 LEU 73 HD23 0.12 -0.00 -0.01 -0.04 0.89 0.95 2qhaA1 GLU 74 H -0.01 0.15 0.17 -0.55 8.60 8.37 2qhaA1 GLU 74 HA -0.00 0.05 0.67 -0.75 4.29 4.25 2qhaA1 GLU 74 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 2qhaA1 GLU 74 HB3 0.02 0.04 -0.07 -0.04 1.99 1.95 2qhaA1 GLU 74 HG2 0.04 0.05 -0.12 -0.04 2.34 2.26 2qhaA1 GLU 74 HG3 -0.07 -0.02 -0.07 -0.04 2.34 2.14 2qhaA1 THR 75 H 0.01 0.23 0.02 -0.55 8.28 7.98 2qhaA1 THR 75 HA -0.01 0.18 0.78 -0.75 4.39 4.59 2qhaA1 THR 75 HB -0.02 -0.08 -0.00 -0.04 4.32 4.17 2qhaA1 THR 75 HG23 -0.06 0.02 -0.42 -0.04 1.22 0.71 2qhaA1 ALA 76 H -0.00 0.14 0.10 -0.55 8.40 8.09 2qhaA1 ALA 76 HA 0.01 0.09 0.40 -0.75 4.34 4.08 2qhaA1 ALA 76 HB3 -0.00 0.00 0.09 -0.04 1.41 1.47 2qhaA1 ASN 77 H -0.01 0.11 -0.03 -0.55 8.53 8.05 2qhaA1 ASN 77 HA -0.01 0.27 0.80 -0.75 4.76 5.07 2qhaA1 ASN 77 HB2 -0.01 -0.05 0.06 -0.04 2.88 2.83 2qhaA1 ASN 77 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 2qhaA1 ASN 77 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 2qhaA1 ASN 77 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 2qhaA1 ILE 78 H -0.01 0.29 0.14 -0.55 8.25 8.12 2qhaA1 ILE 78 HA -0.01 0.02 0.30 -0.75 4.18 3.73 2qhaA1 ILE 78 HB -0.00 0.40 0.19 -0.04 1.89 2.43 2qhaA1 ILE 78 HG12 0.00 -0.07 -0.16 -0.04 1.49 1.23 2qhaA1 ILE 78 HG13 0.01 -0.17 0.05 -0.04 1.21 1.05 2qhaA1 ILE 78 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 2qhaA1 ILE 78 HD13 -0.02 0.06 -0.41 -0.04 0.88 0.47 2qhaA1 GLU 79 H -0.02 0.10 -0.26 -0.55 8.60 7.88 2qhaA1 GLU 79 HA -0.01 0.07 0.32 -0.75 4.29 3.92 2qhaA1 GLU 79 HB2 -0.02 0.07 0.02 -0.04 2.09 2.12 2qhaA1 GLU 79 HB3 -0.02 -0.01 -0.19 -0.04 1.99 1.73 2qhaA1 GLU 79 HG2 -0.02 0.02 -0.22 -0.04 2.34 2.08 2qhaA1 GLU 79 HG3 -0.02 0.07 -0.07 -0.04 2.34 2.28 2qhaA1 ASP 80 H -0.03 0.38 -0.42 -0.55 8.40 7.78 2qhaA1 ASP 80 HA -0.04 0.10 0.52 -0.75 4.63 4.46 2qhaA1 ASP 80 HB2 -0.03 0.06 0.03 -0.04 2.71 2.73 2qhaA1 ASP 80 HB3 -0.03 0.00 0.08 -0.04 2.70 2.71 2qhaA1 SER 81 H -0.05 0.46 -0.31 -0.55 8.46 8.02 2qhaA1 SER 81 HA -0.13 0.09 0.49 -0.75 4.49 4.17 2qhaA1 SER 81 HB2 -0.19 -0.14 -0.06 -0.04 3.95 3.52 2qhaA1 SER 81 HB3 -0.11 0.03 0.10 -0.04 3.93 3.91 2qhaA1 ILE 82 H -0.04 0.46 -0.41 -0.55 8.25 7.71 2qhaA1 ILE 82 HA 0.00 0.17 0.79 -0.75 4.18 4.39 2qhaA1 ILE 82 HB -0.04 0.16 0.14 -0.04 1.89 2.10 2qhaA1 ILE 82 HG12 0.01 -0.05 0.01 -0.04 1.49 1.41 2qhaA1 ILE 82 HG13 0.02 0.06 0.06 -0.04 1.21 1.31 2qhaA1 ILE 82 HG23 -0.06 -0.05 -0.25 -0.04 0.93 0.53 2qhaA1 ILE 82 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.74 2qhaA1 ASP 83 H -0.02 0.74 0.38 -0.55 8.40 8.96 2qhaA1 ASP 83 HA -0.12 0.12 0.75 -0.75 4.63 4.63 2qhaA1 ASP 83 HB2 -0.01 0.18 -0.12 -0.04 2.71 2.71 2qhaA1 ASP 83 HB3 0.04 0.07 -0.01 -0.04 2.70 2.77 2qhaA1 VAL 84 H -0.20 0.22 0.13 -0.55 8.24 7.84 2qhaA1 VAL 84 HA -0.52 0.19 0.92 -0.75 4.13 3.98 2qhaA1 VAL 84 HB -0.54 0.01 0.18 -0.04 2.12 1.73 2qhaA1 VAL 84 HG13 -1.02 0.03 -0.15 -0.04 0.97 -0.21 2qhaA1 VAL 84 HG23 -0.20 0.02 -0.03 -0.04 0.95 0.71 2qhaA1 SER 85 H -0.09 0.15 -0.06 -0.55 8.46 7.92 2qhaA1 SER 85 HA -0.05 0.15 0.33 -0.75 4.49 4.16 2qhaA1 SER 85 HB2 0.01 0.07 0.11 -0.04 3.95 4.09 2qhaA1 SER 85 HB3 -0.06 0.06 0.11 -0.04 3.93 4.00 2qhaA1 CYS 86 H -0.10 0.09 -0.44 -0.55 8.50 7.50 2qhaA1 CYS 86 HA -0.21 0.09 0.43 -0.75 4.58 4.14 2qhaA1 CYS 86 HB2 -1.84 0.05 0.01 -0.04 2.97 1.14 2qhaA1 CYS 86 HB3 -0.78 -0.08 -0.01 -0.04 2.97 2.06 2qhaA1 ASN 87 H -0.04 0.52 -0.36 -0.55 8.53 8.11 2qhaA1 ASN 87 HA 0.01 0.03 0.28 -0.75 4.76 4.33 2qhaA1 ASN 87 HB2 -0.02 0.05 0.10 -0.04 2.88 2.98 2qhaA1 ASN 87 HB3 0.01 0.03 -0.08 -0.04 2.79 2.71 2qhaA1 ASN 87 HD21 0.03 0.10 0.09 -0.04 7.03 7.21 2qhaA1 ASN 87 HD22 -0.02 -0.04 0.07 -0.04 7.74 7.71 2qhaA1 SER 88 H 0.01 0.25 -0.23 -0.55 8.46 7.95 2qhaA1 SER 88 HA 0.04 0.10 0.36 -0.75 4.49 4.23 2qhaA1 SER 88 HB2 0.05 0.03 0.02 -0.04 3.95 4.01 2qhaA1 SER 88 HB3 0.03 0.03 0.09 -0.04 3.93 4.03 2qhaA1 ASP 89 H 0.10 0.17 -0.22 -0.55 8.40 7.90 2qhaA1 ASP 89 HA 0.16 0.08 0.44 -0.75 4.63 4.55 2qhaA1 ASP 89 HB2 0.40 0.08 0.05 -0.04 2.71 3.20 2qhaA1 ASP 89 HB3 0.37 0.00 -0.06 -0.04 2.70 2.98 2qhaA1 LEU 90 H 0.08 0.40 -0.17 -0.55 8.37 8.13 2qhaA1 LEU 90 HA 0.21 0.04 0.43 -0.75 4.35 4.28 2qhaA1 LEU 90 HB2 0.04 0.07 0.08 -0.04 1.64 1.80 2qhaA1 LEU 90 HB3 0.07 0.04 -0.01 -0.04 1.64 1.70 2qhaA1 LEU 90 HG -0.12 0.09 -0.14 -0.04 1.64 1.43 2qhaA1 LEU 90 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.65 2qhaA1 LEU 90 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 2qhaA1 MET 91 H 0.10 0.64 -0.07 -0.55 8.47 8.59 2qhaA1 MET 91 HA 0.18 0.09 0.45 -0.75 4.52 4.48 2qhaA1 MET 91 HB2 0.08 0.04 0.13 -0.04 2.15 2.36 2qhaA1 MET 91 HB3 0.10 0.01 0.02 -0.04 2.03 2.12 2qhaA1 MET 91 HG2 0.05 0.02 0.02 -0.04 2.63 2.69 2qhaA1 MET 91 HG3 0.05 0.07 0.02 -0.04 2.56 2.66 2qhaA1 MET 91 HE3 0.02 -0.03 -0.19 -0.04 2.10 1.86 2qhaA1 SER 92 H 0.13 0.45 -0.16 -0.55 8.46 8.34 2qhaA1 SER 92 HA 0.06 0.04 0.44 -0.75 4.49 4.29 2qhaA1 SER 92 HB2 0.12 0.04 0.13 -0.04 3.95 4.20 2qhaA1 SER 92 HB3 0.05 -0.03 0.01 -0.04 3.93 3.91 2qhaA1 TYR 93 H 0.29 0.42 -0.36 -0.55 8.29 8.09 2qhaA1 TYR 93 HA 0.03 -0.00 0.28 -0.75 4.56 4.12 2qhaA1 TYR 93 HB2 0.14 0.12 0.11 -0.04 3.06 3.39 2qhaA1 TYR 93 HB3 0.18 0.08 -0.07 -0.04 2.98 3.12 2qhaA1 TYR 93 HD2 0.03 -0.02 -0.18 -0.04 7.15 6.93 2qhaA1 TYR 93 HE2 -0.17 0.07 -0.17 -0.04 6.85 6.54 2qhaA1 TRP 94 H 0.41 0.43 -0.19 -0.55 7.97 8.07 2qhaA1 TRP 94 HA 0.13 0.37 0.53 -0.75 4.62 4.90 2qhaA1 TRP 94 HB2 0.11 -0.01 0.15 -0.04 3.23 3.44 2qhaA1 TRP 94 HB3 0.07 0.06 0.19 -0.04 3.23 3.51 2qhaA1 TRP 94 HD1 0.01 -0.02 -0.09 -0.04 7.22 7.08 2qhaA1 TRP 94 HE1 0.03 -0.00 -0.04 -0.04 10.20 10.14 2qhaA1 TRP 94 HE3 0.15 0.18 0.24 -0.04 7.59 8.11 2qhaA1 TRP 94 HZ2 0.21 -0.04 0.03 -0.04 7.44 7.60 2qhaA1 TRP 94 HZ3 0.07 -0.03 -0.02 -0.04 7.13 7.11 2qhaA1 TRP 94 HH2 0.17 -0.03 0.00 -0.04 7.19 7.28 2qhaA1 LYS 95 H 0.12 0.47 -0.10 -0.55 8.42 8.36 2qhaA1 LYS 95 HA -0.34 0.04 0.44 -0.75 4.32 3.71 2qhaA1 LYS 95 HB2 -0.03 0.04 0.17 -0.04 1.87 2.00 2qhaA1 LYS 95 HB3 -0.11 -0.07 0.08 -0.04 1.79 1.65 2qhaA1 LYS 95 HG2 0.05 0.00 0.05 -0.04 1.46 1.52 2qhaA1 LYS 95 HG3 0.13 0.26 0.06 -0.04 1.46 1.88 2qhaA1 LYS 95 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 2qhaA1 LYS 95 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 2qhaA1 LYS 95 HE2 0.07 -0.06 -0.13 -0.04 2.99 2.83 2qhaA1 LYS 95 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.89 2qhaA1 ASN 96 H -0.15 0.32 -0.53 -0.55 8.53 7.63 2qhaA1 ASN 96 HA -0.24 0.13 0.65 -0.75 4.76 4.55 2qhaA1 ASN 96 HB2 -0.22 0.05 0.06 -0.04 2.88 2.73 2qhaA1 ASN 96 HB3 -0.20 -0.08 0.14 -0.04 2.79 2.61 2qhaA1 ASN 96 HD21 -0.10 -0.08 -0.08 -0.04 7.03 6.72 2qhaA1 ASN 96 HD22 -0.16 0.10 -0.08 -0.04 7.74 7.56 2qhaA1 GLY 97 H -0.29 0.38 -0.22 -0.55 8.43 7.76 2qhaA1 GLY 97 HA2 -0.05 0.07 0.25 -0.51 4.01 3.78 2qhaA1 GLY 97 HA3 -0.06 0.04 0.58 -0.51 4.01 4.07 2qhaA1 GLY 98 H -0.03 0.51 0.19 -0.55 8.43 8.54 2qhaA1 GLY 98 HA2 0.16 0.14 0.93 -0.51 4.01 4.74 2qhaA1 GLY 98 HA3 0.22 -0.02 0.30 -0.51 4.01 4.00 2qhaA1 ILE 99 H 0.33 0.56 0.38 -0.55 8.25 8.97 2qhaA1 ILE 99 HA 0.47 0.24 0.93 -0.75 4.18 5.07 2qhaA1 ILE 99 HB 0.11 -0.08 0.02 -0.04 1.89 1.89 2qhaA1 ILE 99 HG12 0.45 0.08 -0.13 -0.04 1.49 1.85 2qhaA1 ILE 99 HG13 0.22 -0.05 -0.45 -0.04 1.21 0.89 2qhaA1 ILE 99 HG23 0.07 0.03 -0.15 -0.04 0.93 0.84 2qhaA1 ILE 99 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.81 2qhaA1 PRO 100 HA 0.05 0.21 0.81 -0.51 4.44 5.00 2qhaA1 PRO 100 HB2 -0.01 -0.06 -0.08 -0.04 2.28 2.08 2qhaA1 PRO 100 HB3 0.08 -0.07 0.10 -0.04 2.02 2.08 2qhaA1 PRO 100 HG2 -0.02 0.17 0.05 -0.04 2.03 2.18 2qhaA1 PRO 100 HG3 0.12 0.04 -0.01 -0.04 2.03 2.15 2qhaA1 PRO 100 HD2 0.08 0.32 0.29 -0.04 3.68 4.33 2qhaA1 PRO 100 HD3 0.36 0.15 0.18 -0.04 3.65 4.30 2qhaA1 GLN 101 H -0.04 0.49 0.38 -0.55 8.47 8.75 2qhaA1 GLN 101 HA -0.06 0.28 0.90 -0.75 4.36 4.73 2qhaA1 GLN 101 HB2 -0.08 0.06 -0.19 -0.04 2.15 1.90 2qhaA1 GLN 101 HB3 -0.03 -0.15 -0.09 -0.04 2.02 1.71 2qhaA1 GLN 101 HG2 -0.02 0.27 -0.01 -0.04 2.40 2.60 2qhaA1 GLN 101 HG3 0.01 0.01 -0.15 -0.04 2.39 2.22 2qhaA1 GLN 101 HE21 0.08 -0.13 -0.23 -0.04 6.97 6.65 2qhaA1 GLN 101 HE22 -0.00 -0.05 -0.36 -0.04 7.69 7.24 2qhaA1 ILE 102 H -0.06 0.74 0.31 -0.55 8.25 8.68 2qhaA1 ILE 102 HA -0.13 0.37 1.19 -0.75 4.18 4.86 2qhaA1 ILE 102 HB -0.07 0.01 0.07 -0.04 1.89 1.86 2qhaA1 ILE 102 HG12 -0.37 -0.04 -0.03 -0.04 1.49 1.01 2qhaA1 ILE 102 HG13 -0.17 -0.03 -0.48 -0.04 1.21 0.48 2qhaA1 ILE 102 HG23 -0.52 -0.04 -0.07 -0.04 0.93 0.26 2qhaA1 ILE 102 HD13 -0.35 0.00 -0.12 -0.04 0.88 0.37 2qhaA1 SER 103 H -0.03 0.38 0.38 -0.55 8.46 8.65 2qhaA1 SER 103 HA -0.22 0.32 0.77 -0.75 4.49 4.61 2qhaA1 SER 103 HB2 -0.23 -0.05 0.14 -0.04 3.95 3.78 2qhaA1 SER 103 HB3 -0.11 0.11 0.02 -0.04 3.93 3.91 2qhaA1 LEU 104 H -0.07 0.30 0.16 -0.55 8.37 8.21 2qhaA1 LEU 104 HA 0.19 -0.01 0.94 -0.75 4.35 4.72 2qhaA1 LEU 104 HB2 -0.15 -0.03 0.19 -0.04 1.64 1.60 2qhaA1 LEU 104 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 2qhaA1 LEU 104 HG -0.07 -0.03 -0.56 -0.04 1.64 0.93 2qhaA1 LEU 104 HD13 0.05 0.02 -0.07 -0.04 0.93 0.89 2qhaA1 LEU 104 HD23 0.18 0.01 -0.04 -0.04 0.89 1.00 2qhaA1 HIS 105 H 0.53 0.18 0.09 -0.55 8.41 8.66 2qhaA1 HIS 105 HA 0.45 0.18 0.80 -0.75 4.63 5.29 2qhaA1 HIS 105 HB2 0.41 0.32 0.29 -0.04 3.26 4.24 2qhaA1 HIS 105 HB3 0.43 -0.08 0.13 -0.04 3.20 3.64 2qhaA1 HIS 105 HD2 0.90 -0.00 -0.04 -0.04 6.97 7.78 2qhaA1 HIS 105 HE1 0.47 0.02 -0.11 -0.04 7.75 8.08 2qhaA1 LEU 106 H 0.27 0.34 -0.20 -0.55 8.37 8.23 2qhaA1 LEU 106 HA 0.26 -0.09 0.12 -0.75 4.35 3.89 2qhaA1 LEU 106 HB2 0.45 -0.02 0.09 -0.04 1.64 2.11 2qhaA1 LEU 106 HB3 0.53 0.25 -0.04 -0.04 1.64 2.33 2qhaA1 LEU 106 HG -0.10 -0.06 -0.00 -0.04 1.64 1.45 2qhaA1 LEU 106 HD13 -0.06 0.02 -0.00 -0.04 0.93 0.85 2qhaA1 LEU 106 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 2qhaA1 ALA 107 H 0.18 0.02 0.09 -0.55 8.40 8.14 2qhaA1 ALA 107 HA 0.28 0.12 0.56 -0.75 4.34 4.55 2qhaA1 ALA 107 HB3 0.05 -0.00 0.06 -0.04 1.41 1.47 2qhaA1 ASN 108 H 0.07 0.79 0.06 -0.55 8.53 8.90 2qhaA1 ASN 108 HA -1.42 0.14 0.50 -0.75 4.76 3.23 2qhaA1 ASN 108 HB2 -0.07 0.07 -0.15 -0.04 2.88 2.70 2qhaA1 ASN 108 HB3 0.04 0.04 0.11 -0.04 2.79 2.95 2qhaA1 ASN 108 HD21 0.26 -0.04 -0.07 -0.04 7.03 7.14 2qhaA1 ASN 108 HD22 0.20 0.28 0.12 -0.04 7.74 8.30 2qhaA1 PRO 109 HA -0.13 0.23 0.24 -0.51 4.44 4.27 2qhaA1 PRO 109 HB2 -0.16 0.17 0.10 -0.04 2.28 2.36 2qhaA1 PRO 109 HB3 -0.13 -0.03 -0.12 -0.04 2.02 1.71 2qhaA1 PRO 109 HG2 -0.43 0.00 -0.03 -0.04 2.03 1.53 2qhaA1 PRO 109 HG3 -0.19 0.03 0.02 -0.04 2.03 1.84 2qhaA1 PRO 109 HD2 -1.95 0.05 0.13 -0.04 3.68 1.86 2qhaA1 PRO 109 HD3 -0.62 0.40 0.23 -0.04 3.65 3.62 2qhaA1 ALA 110 H -0.37 0.09 -0.46 -0.55 8.40 7.11 2qhaA1 ALA 110 HA -0.22 0.02 0.57 -0.75 4.34 3.96 2qhaA1 ALA 110 HB3 -0.24 -0.00 -0.02 -0.04 1.41 1.10 2qhaA1 PHE 111 H 0.03 0.51 -0.25 -0.55 8.34 8.08 2qhaA1 PHE 111 HA -0.14 0.11 0.79 -0.75 4.62 4.62 2qhaA1 PHE 111 HB2 -0.11 0.23 -0.05 -0.04 3.15 3.19 2qhaA1 PHE 111 HB3 -0.20 -0.12 0.07 -0.04 3.06 2.78 2qhaA1 PHE 111 HD2 -0.32 -0.02 -0.05 -0.04 7.28 6.85 2qhaA1 PHE 111 HE2 -0.15 0.04 -0.07 -0.04 7.38 7.16 2qhaA1 PHE 111 HZ -0.08 0.02 -0.04 -0.04 7.32 7.18 2qhaA1 GLN 112 H 0.10 0.10 0.11 -0.55 8.47 8.24 2qhaA1 GLN 112 HA 0.01 0.06 0.42 -0.75 4.36 4.11 2qhaA1 GLN 112 HB2 0.03 -0.01 0.13 -0.04 2.15 2.26 2qhaA1 GLN 112 HB3 0.08 -0.03 0.11 -0.04 2.02 2.14 2qhaA1 GLN 112 HG2 0.02 -0.01 0.08 -0.04 2.40 2.45 2qhaA1 GLN 112 HG3 0.03 -0.02 0.03 -0.04 2.39 2.38 2qhaA1 GLN 112 HE21 0.02 0.42 -0.05 -0.04 6.97 7.31 2qhaA1 GLN 112 HE22 0.01 0.01 0.00 -0.04 7.69 7.68 2qhaA1 SER 113 H 0.17 0.20 -0.13 -0.55 8.46 8.15 2qhaA1 SER 113 HA 0.05 0.09 0.29 -0.75 4.49 4.17 2qhaA1 SER 113 HB2 0.02 -0.03 0.14 -0.04 3.95 4.03 2qhaA1 SER 113 HB3 0.03 0.23 -0.18 -0.04 3.93 3.97 2qhaA1 GLY 114 H 0.03 0.12 0.14 -0.55 8.43 8.16 2qhaA1 GLY 114 HA2 0.01 0.19 0.18 -0.51 4.01 3.88 2qhaA1 GLY 114 HA3 -0.01 -0.03 0.11 -0.51 4.01 3.57 2qhaA1 HIS 115 H -0.12 0.12 0.17 -0.55 8.41 8.04 2qhaA1 HIS 115 HA -0.01 -0.02 0.36 -0.75 4.63 4.21 2qhaA1 HIS 115 HB2 -0.36 0.20 -0.18 -0.04 3.26 2.87 2qhaA1 HIS 115 HB3 -0.68 -0.01 0.21 -0.04 3.20 2.68 2qhaA1 HIS 115 HD2 -0.54 -0.00 0.04 -0.04 6.97 6.42 2qhaA1 HIS 115 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.63 2qhaA1 PHE 116 H 0.65 0.26 -0.16 -0.55 8.34 8.54 2qhaA1 PHE 116 HA 0.52 0.14 0.25 -0.75 4.62 4.78 2qhaA1 PHE 116 HB2 0.52 0.15 -0.12 -0.04 3.15 3.66 2qhaA1 PHE 116 HB3 0.34 0.02 -0.19 -0.04 3.06 3.19 2qhaA1 PHE 116 HD2 0.40 -0.04 -0.16 -0.04 7.28 7.44 2qhaA1 PHE 116 HE2 0.53 0.00 -0.09 -0.04 7.38 7.78 2qhaA1 PHE 116 HZ 0.21 0.01 -0.09 -0.04 7.32 7.41 2qhaA1 LYS 117 H 0.01 -0.02 -0.42 -0.55 8.42 7.44 2qhaA1 LYS 117 HA -0.15 0.37 0.91 -0.75 4.32 4.69 2qhaA1 LYS 117 HB2 -0.35 -0.09 -0.00 -0.04 1.87 1.38 2qhaA1 LYS 117 HB3 -0.24 0.07 0.16 -0.04 1.79 1.73 2qhaA1 LYS 117 HG2 -0.53 0.09 -0.33 -0.04 1.46 0.65 2qhaA1 LYS 117 HG3 -2.29 -0.14 -0.32 -0.04 1.46 -1.32 2qhaA1 LYS 117 HD2 -0.35 -0.01 -0.12 -0.04 1.69 1.16 2qhaA1 LYS 117 HD3 -0.42 -0.06 -0.15 -0.04 1.68 1.02 2qhaA1 LYS 117 HE2 -0.25 -0.04 -0.08 -0.04 2.99 2.57 2qhaA1 LYS 117 HE3 -0.20 0.05 -0.04 -0.04 2.99 2.75 2qhaA1 THR 118 H 0.12 0.46 -0.19 -0.55 8.28 8.12 2qhaA1 THR 118 HA 0.06 0.14 0.82 -0.75 4.39 4.66 2qhaA1 THR 118 HB -0.03 0.09 0.18 -0.04 4.32 4.52 2qhaA1 THR 118 HG23 0.08 0.03 -0.03 -0.04 1.22 1.26 2qhaA1 PRO 119 HA 0.16 0.13 0.32 -0.51 4.44 4.54 2qhaA1 PRO 119 HB2 0.09 -0.03 -0.03 -0.04 2.28 2.27 2qhaA1 PRO 119 HB3 0.05 0.18 0.03 -0.04 2.02 2.24 2qhaA1 PRO 119 HG2 0.08 -0.07 0.03 -0.04 2.03 2.04 2qhaA1 PRO 119 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 2qhaA1 PRO 119 HD2 0.08 -0.01 0.21 -0.04 3.68 3.92 2qhaA1 PRO 119 HD3 0.05 0.28 0.18 -0.04 3.65 4.11 2qhaA1 ILE 120 H 0.21 0.31 0.17 -0.55 8.25 8.39 2qhaA1 ILE 120 HA 0.13 0.14 0.87 -0.75 4.18 4.56 2qhaA1 ILE 120 HB 0.11 -0.16 0.06 -0.04 1.89 1.86 2qhaA1 ILE 120 HG12 0.38 0.18 0.05 -0.04 1.49 2.06 2qhaA1 ILE 120 HG13 0.36 -0.01 -0.19 -0.04 1.21 1.33 2qhaA1 ILE 120 HG23 0.16 0.04 -0.20 -0.04 0.93 0.88 2qhaA1 ILE 120 HD13 0.16 -0.03 -0.16 -0.04 0.88 0.81 2qhaA1 THR 121 H 0.08 0.08 0.15 -0.55 8.28 8.05 2qhaA1 THR 121 HA 0.09 0.22 0.66 -0.75 4.39 4.61 2qhaA1 THR 121 HB 0.05 -0.05 0.17 -0.04 4.32 4.45 2qhaA1 THR 121 HG23 0.04 0.06 0.04 -0.04 1.22 1.31 2qhaA1 ASN 122 H 0.06 0.19 0.16 -0.55 8.53 8.40 2qhaA1 ASN 122 HA 0.11 0.18 0.52 -0.75 4.76 4.82 2qhaA1 ASN 122 HB2 0.02 -0.01 0.12 -0.04 2.88 2.96 2qhaA1 ASN 122 HB3 0.01 0.06 -0.01 -0.04 2.79 2.81 2qhaA1 ASN 122 HD21 -0.03 -0.09 0.01 -0.04 7.03 6.88 2qhaA1 ASN 122 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 2qhaA1 ASP 123 H 0.05 0.08 -0.15 -0.55 8.40 7.82 2qhaA1 ASP 123 HA 0.04 0.13 0.42 -0.75 4.63 4.46 2qhaA1 ASP 123 HB2 0.02 -0.05 0.08 -0.04 2.71 2.71 2qhaA1 ASP 123 HB3 0.02 0.07 -0.02 -0.04 2.70 2.72 2qhaA1 GLN 124 H 0.06 0.04 -0.24 -0.55 8.47 7.79 2qhaA1 GLN 124 HA -0.00 0.07 0.45 -0.75 4.36 4.13 2qhaA1 GLN 124 HB2 0.06 0.05 0.13 -0.04 2.15 2.34 2qhaA1 GLN 124 HB3 -0.04 0.06 0.01 -0.04 2.02 2.00 2qhaA1 GLN 124 HG2 -0.09 0.08 0.05 -0.04 2.40 2.40 2qhaA1 GLN 124 HG3 -0.02 -0.10 0.04 -0.04 2.39 2.27 2qhaA1 GLN 124 HE21 -0.18 0.07 0.02 -0.04 6.97 6.84 2qhaA1 GLN 124 HE22 -0.19 0.03 0.03 -0.04 7.69 7.52 2qhaA1 TYR 125 H 0.25 0.47 -0.21 -0.55 8.29 8.25 2qhaA1 TYR 125 HA 0.17 0.04 0.34 -0.75 4.56 4.36 2qhaA1 TYR 125 HB2 0.15 0.12 0.06 -0.04 3.06 3.34 2qhaA1 TYR 125 HB3 0.12 0.03 0.05 -0.04 2.98 3.14 2qhaA1 TYR 125 HD2 0.21 -0.01 -0.12 -0.04 7.15 7.20 2qhaA1 TYR 125 HE2 0.22 0.14 -0.10 -0.04 6.85 7.07 2qhaA1 LYS 126 H 0.17 0.48 -0.27 -0.55 8.42 8.25 2qhaA1 LYS 126 HA 0.15 0.05 0.39 -0.75 4.32 4.14 2qhaA1 LYS 126 HB2 0.07 0.12 0.16 -0.04 1.87 2.17 2qhaA1 LYS 126 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.75 2qhaA1 LYS 126 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 2qhaA1 LYS 126 HG3 0.08 0.07 0.03 -0.04 1.46 1.61 2qhaA1 LYS 126 HD2 0.04 -0.06 -0.09 -0.04 1.69 1.54 2qhaA1 LYS 126 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 2qhaA1 LYS 126 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2qhaA1 LYS 126 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 2qhaA1 LYS 127 H 0.06 0.35 -0.25 -0.55 8.42 8.03 2qhaA1 LYS 127 HA 0.02 0.01 0.47 -0.75 4.32 4.06 2qhaA1 LYS 127 HB2 -0.02 0.18 0.18 -0.04 1.87 2.17 2qhaA1 LYS 127 HB3 -0.02 -0.15 0.05 -0.04 1.79 1.62 2qhaA1 LYS 127 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.42 2qhaA1 LYS 127 HG3 0.01 0.19 0.08 -0.04 1.46 1.70 2qhaA1 LYS 127 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 2qhaA1 LYS 127 HD3 -0.04 -0.06 0.04 -0.04 1.68 1.58 2qhaA1 LYS 127 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2qhaA1 LYS 127 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2qhaA1 ILE 128 H 0.02 0.48 -0.22 -0.55 8.25 7.98 2qhaA1 ILE 128 HA -0.04 -0.06 0.06 -0.75 4.18 3.39 2qhaA1 ILE 128 HB -0.00 0.20 0.09 -0.04 1.89 2.14 2qhaA1 ILE 128 HG12 -0.19 -0.02 -0.25 -0.04 1.49 0.99 2qhaA1 ILE 128 HG13 -0.10 0.07 -0.09 -0.04 1.21 1.05 2qhaA1 ILE 128 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2qhaA1 ILE 128 HD13 -0.36 -0.04 -0.14 -0.04 0.88 0.30 2qhaA1 LEU 129 H 0.10 0.35 -0.38 -0.55 8.37 7.89 2qhaA1 LEU 129 HA 0.07 0.07 0.40 -0.75 4.35 4.13 2qhaA1 LEU 129 HB2 0.11 0.09 0.08 -0.04 1.64 1.88 2qhaA1 LEU 129 HB3 0.08 -0.06 0.05 -0.04 1.64 1.67 2qhaA1 LEU 129 HG 0.24 0.09 -0.02 -0.04 1.64 1.91 2qhaA1 LEU 129 HD13 0.23 -0.01 -0.04 -0.04 0.93 1.07 2qhaA1 LEU 129 HD23 0.14 -0.00 -0.10 -0.04 0.89 0.89 2qhaA1 ASP 130 H 0.03 0.37 -0.52 -0.55 8.40 7.73 2qhaA1 ASP 130 HA 0.02 0.06 0.69 -0.75 4.63 4.65 2qhaA1 ASP 130 HB2 0.02 0.11 0.08 -0.04 2.71 2.88 2qhaA1 ASP 130 HB3 0.01 0.07 0.28 -0.04 2.70 3.01 2qhaA1 SER 131 H 0.02 0.23 0.16 -0.55 8.46 8.32 2qhaA1 SER 131 HA -0.00 0.10 0.15 -0.75 4.49 3.98 2qhaA1 SER 131 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2qhaA1 SER 131 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2qhaA1 SER 132 H 0.00 0.00 -0.48 -0.55 8.46 7.44 2qhaA1 SER 132 HA -0.00 0.17 0.59 -0.75 4.49 4.49 2qhaA1 SER 132 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2qhaA1 SER 132 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2qhaA1 THR 133 H -0.01 0.47 -0.15 -0.55 8.28 8.05 2qhaA1 THR 133 HA -0.01 0.18 0.67 -0.75 4.39 4.47 2qhaA1 THR 133 HB -0.02 -0.11 0.17 -0.04 4.32 4.31 2qhaA1 THR 133 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.22 2qhaA1 ALA 134 H -0.03 0.15 0.16 -0.55 8.40 8.15 2qhaA1 ALA 134 HA -0.03 0.11 0.48 -0.75 4.34 4.15 2qhaA1 ALA 134 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2qhaA1 GLU 135 H -0.05 0.03 -0.16 -0.55 8.60 7.87 2qhaA1 GLU 135 HA -0.08 0.31 0.42 -0.75 4.29 4.18 2qhaA1 GLU 135 HB2 -0.05 -0.05 -0.24 -0.04 2.09 1.71 2qhaA1 GLU 135 HB3 -0.10 -0.01 -0.26 -0.04 1.99 1.59 2qhaA1 GLU 135 HG2 -0.12 -0.03 0.00 -0.04 2.34 2.15 2qhaA1 GLU 135 HG3 -0.12 0.22 0.05 -0.04 2.34 2.44 2qhaA1 GLY 136 H -0.03 0.04 -0.27 -0.55 8.43 7.62 2qhaA1 GLY 136 HA2 -0.02 0.25 0.39 -0.51 4.01 4.12 2qhaA1 GLY 136 HA3 -0.01 0.30 0.16 -0.51 4.01 3.94 2qhaA1 LYS 137 H -0.03 0.56 -0.24 -0.55 8.42 8.16 2qhaA1 LYS 137 HA -0.03 0.03 0.47 -0.75 4.32 4.04 2qhaA1 LYS 137 HB2 -0.03 0.09 0.12 -0.04 1.87 2.01 2qhaA1 LYS 137 HB3 -0.02 -0.10 0.01 -0.04 1.79 1.64 2qhaA1 LYS 137 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 2qhaA1 LYS 137 HG3 -0.02 0.22 -0.05 -0.04 1.46 1.57 2qhaA1 LYS 137 HD2 -0.02 -0.06 -0.14 -0.04 1.69 1.43 2qhaA1 LYS 137 HD3 -0.01 -0.08 -0.03 -0.04 1.68 1.52 2qhaA1 LYS 137 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2qhaA1 LYS 137 HE3 -0.01 0.15 -0.18 -0.04 2.99 2.91 2qhaA1 ARG 138 H -0.04 0.47 -0.24 -0.55 8.46 8.10 2qhaA1 ARG 138 HA -0.03 -0.06 0.50 -0.75 4.34 3.99 2qhaA1 ARG 138 HB2 -0.06 0.24 0.22 -0.04 1.90 2.26 2qhaA1 ARG 138 HB3 -0.05 -0.10 0.01 -0.04 1.80 1.62 2qhaA1 ARG 138 HG2 -0.03 -0.16 0.08 -0.04 1.67 1.52 2qhaA1 ARG 138 HG3 -0.04 0.22 0.10 -0.04 1.67 1.91 2qhaA1 ARG 138 HD2 -0.03 0.01 0.03 -0.04 3.22 3.20 2qhaA1 ARG 138 HD3 -0.02 -0.10 0.04 -0.04 3.22 3.09 2qhaA1 LEU 139 H -0.05 0.57 -0.09 -0.55 8.37 8.26 2qhaA1 LEU 139 HA -0.01 -0.02 0.46 -0.75 4.35 4.02 2qhaA1 LEU 139 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.67 2qhaA1 LEU 139 HB3 -0.02 0.23 0.17 -0.04 1.64 1.98 2qhaA1 LEU 139 HG -0.01 -0.03 -0.26 -0.04 1.64 1.30 2qhaA1 LEU 139 HD13 0.13 -0.04 0.01 -0.04 0.93 1.00 2qhaA1 LEU 139 HD23 0.07 0.02 -0.07 -0.04 0.89 0.88 2qhaA1 ASN 140 H -0.06 0.64 -0.13 -0.55 8.53 8.43 2qhaA1 ASN 140 HA -0.20 -0.02 0.37 -0.75 4.76 4.16 2qhaA1 ASN 140 HB2 -0.07 0.11 0.16 -0.04 2.88 3.03 2qhaA1 ASN 140 HB3 -0.14 -0.06 0.03 -0.04 2.79 2.59 2qhaA1 ASN 140 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.88 2qhaA1 ASN 140 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.67 2qhaA1 ALA 141 H -0.05 0.59 -0.21 -0.55 8.40 8.18 2qhaA1 ALA 141 HA -0.04 0.02 0.50 -0.75 4.34 4.07 2qhaA1 ALA 141 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2qhaA1 MET 142 H -0.02 0.55 -0.17 -0.55 8.47 8.27 2qhaA1 MET 142 HA 0.00 -0.03 0.54 -0.75 4.52 4.28 2qhaA1 MET 142 HB2 0.03 0.23 0.17 -0.04 2.15 2.53 2qhaA1 MET 142 HB3 0.05 -0.11 -0.01 -0.04 2.03 1.92 2qhaA1 MET 142 HG2 0.01 -0.12 -0.12 -0.04 2.63 2.36 2qhaA1 MET 142 HG3 0.00 0.25 -0.01 -0.04 2.56 2.76 2qhaA1 MET 142 HE3 0.10 0.09 -0.08 -0.04 2.10 2.17 2qhaA1 LEU 143 H -0.06 0.63 -0.04 -0.55 8.37 8.34 2qhaA1 LEU 143 HA 0.05 -0.04 0.37 -0.75 4.35 3.97 2qhaA1 LEU 143 HB2 -0.43 0.11 0.11 -0.04 1.64 1.39 2qhaA1 LEU 143 HB3 -0.22 -0.03 -0.00 -0.04 1.64 1.35 2qhaA1 LEU 143 HG -0.06 0.23 -0.00 -0.04 1.64 1.77 2qhaA1 LEU 143 HD13 -0.11 -0.00 -0.09 -0.04 0.93 0.69 2qhaA1 LEU 143 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 2qhaA1 SER 144 H -0.08 0.63 -0.19 -0.55 8.46 8.27 2qhaA1 SER 144 HA 0.26 0.04 0.40 -0.75 4.49 4.44 2qhaA1 SER 144 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 2qhaA1 SER 144 HB3 0.00 0.08 0.15 -0.04 3.93 4.12 2qhaA1 LYS 145 H 0.01 0.46 -0.17 -0.55 8.42 8.17 2qhaA1 LYS 145 HA -0.02 0.03 0.44 -0.75 4.32 4.02 2qhaA1 LYS 145 HB2 -0.02 0.06 0.15 -0.04 1.87 2.01 2qhaA1 LYS 145 HB3 -0.02 0.05 0.13 -0.04 1.79 1.91 2qhaA1 LYS 145 HG2 -0.09 -0.08 -0.12 -0.04 1.46 1.13 2qhaA1 LYS 145 HG3 -0.06 -0.05 0.05 -0.04 1.46 1.37 2qhaA1 LYS 145 HD2 -0.04 -0.08 -0.02 -0.04 1.69 1.51 2qhaA1 LYS 145 HD3 -0.05 0.18 0.08 -0.04 1.68 1.85 2qhaA1 LYS 145 HE2 -0.10 -0.08 -0.05 -0.04 2.99 2.73 2qhaA1 LYS 145 HE3 -0.07 -0.09 0.00 -0.04 2.99 2.79 2qhaA1 ILE 146 H 0.05 0.62 -0.11 -0.55 8.25 8.26 2qhaA1 ILE 146 HA 0.07 -0.05 0.46 -0.75 4.18 3.91 2qhaA1 ILE 146 HB 0.13 0.15 0.15 -0.04 1.89 2.28 2qhaA1 ILE 146 HG12 0.27 -0.11 -0.03 -0.04 1.49 1.58 2qhaA1 ILE 146 HG13 0.10 0.06 0.02 -0.04 1.21 1.35 2qhaA1 ILE 146 HG23 0.22 -0.02 -0.15 -0.04 0.93 0.93 2qhaA1 ILE 146 HD13 0.13 -0.02 -0.16 -0.04 0.88 0.79 2qhaA1 ALA 147 H 0.12 0.71 -0.12 -0.55 8.40 8.56 2qhaA1 ALA 147 HA -0.00 -0.03 0.37 -0.75 4.34 3.92 2qhaA1 ALA 147 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 2qhaA1 ASP 148 H 0.01 0.53 -0.21 -0.55 8.40 8.19 2qhaA1 ASP 148 HA -0.03 0.04 0.45 -0.75 4.63 4.34 2qhaA1 ASP 148 HB2 -0.04 0.15 0.18 -0.04 2.71 2.95 2qhaA1 ASP 148 HB3 -0.05 -0.08 0.01 -0.04 2.70 2.55 2qhaA1 GLY 149 H -0.07 0.49 -0.20 -0.55 8.43 8.10 2qhaA1 GLY 149 HA2 -0.10 -0.01 0.46 -0.51 4.01 3.84 2qhaA1 GLY 149 HA3 -0.21 -0.01 0.32 -0.51 4.01 3.61 2qhaA1 LEU 150 H 0.06 0.64 -0.01 -0.55 8.37 8.51 2qhaA1 LEU 150 HA 0.11 -0.01 0.38 -0.75 4.35 4.07 2qhaA1 LEU 150 HB2 -0.04 0.10 0.09 -0.04 1.64 1.75 2qhaA1 LEU 150 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 2qhaA1 LEU 150 HG 0.06 0.14 -0.01 -0.04 1.64 1.79 2qhaA1 LEU 150 HD13 -0.66 -0.01 -0.11 -0.04 0.93 0.11 2qhaA1 LEU 150 HD23 -0.21 -0.02 -0.08 -0.04 0.89 0.54 2qhaA1 GLN 151 H -0.03 0.62 -0.30 -0.55 8.47 8.21 2qhaA1 GLN 151 HA -0.16 -0.01 0.40 -0.75 4.36 3.84 2qhaA1 GLN 151 HB2 -0.07 0.10 0.12 -0.04 2.15 2.26 2qhaA1 GLN 151 HB3 -0.06 0.15 0.15 -0.04 2.02 2.21 2qhaA1 GLN 151 HG2 -0.07 -0.01 0.00 -0.04 2.40 2.28 2qhaA1 GLN 151 HG3 -0.08 -0.06 -0.12 -0.04 2.39 2.09 2qhaA1 GLN 151 HE21 -0.13 0.05 -0.01 -0.04 6.97 6.84 2qhaA1 GLN 151 HE22 -0.12 -0.08 0.04 -0.04 7.69 7.49 2qhaA1 GLU 152 H -0.04 0.40 -0.28 -0.55 8.60 8.13 2qhaA1 GLU 152 HA -0.06 0.03 0.42 -0.75 4.29 3.93 2qhaA1 GLU 152 HB2 -0.04 0.02 0.15 -0.04 2.09 2.18 2qhaA1 GLU 152 HB3 -0.02 0.13 0.14 -0.04 1.99 2.21 2qhaA1 GLU 152 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.11 2qhaA1 GLU 152 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2qhaA1 LEU 153 H -0.02 0.32 -0.21 -0.55 8.37 7.92 2qhaA1 LEU 153 HA -0.03 0.03 0.50 -0.75 4.35 4.10 2qhaA1 LEU 153 HB2 0.14 0.13 0.09 -0.04 1.64 1.96 2qhaA1 LEU 153 HB3 0.03 0.05 0.01 -0.04 1.64 1.69 2qhaA1 LEU 153 HG 0.05 0.06 0.05 -0.04 1.64 1.76 2qhaA1 LEU 153 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2qhaA1 LEU 153 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 2qhaA1 GLU 154 H -0.37 0.45 -0.08 -0.55 8.60 8.05 2qhaA1 GLU 154 HA -0.61 0.02 0.38 -0.75 4.29 3.33 2qhaA1 GLU 154 HB2 -1.26 0.01 0.09 -0.04 2.09 0.88 2qhaA1 GLU 154 HB3 -0.38 0.14 0.13 -0.04 1.99 1.84 2qhaA1 GLU 154 HG2 -0.38 -0.06 0.05 -0.04 2.34 1.90 2qhaA1 GLU 154 HG3 -0.30 -0.13 0.09 -0.04 2.34 1.95 2qhaA1 ASN 155 H -0.16 0.54 -0.20 -0.55 8.53 8.16 2qhaA1 ASN 155 HA -0.09 0.01 0.39 -0.75 4.76 4.31 2qhaA1 ASN 155 HB2 -0.07 0.20 0.11 -0.04 2.88 3.09 2qhaA1 ASN 155 HB3 -0.05 -0.07 0.03 -0.04 2.79 2.65 2qhaA1 ASN 155 HD21 -0.06 -0.07 -0.06 -0.04 7.03 6.81 2qhaA1 ASN 155 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.65 2qhaA1 GLN 156 H -0.08 0.30 -0.48 -0.55 8.47 7.66 2qhaA1 GLN 156 HA -0.01 0.14 0.78 -0.75 4.36 4.51 2qhaA1 GLN 156 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 2qhaA1 GLN 156 HB3 0.04 -0.03 0.15 -0.04 2.02 2.14 2qhaA1 GLN 156 HG2 -0.02 0.13 -0.00 -0.04 2.40 2.47 2qhaA1 GLN 156 HG3 0.01 -0.08 0.01 -0.04 2.39 2.30 2qhaA1 GLN 156 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2qhaA1 GLN 156 HE22 -0.02 0.00 -0.09 -0.04 7.69 7.54 2qhaA1 GLY 157 H -0.11 0.48 -0.26 -0.55 8.43 7.99 2qhaA1 GLY 157 HA2 -0.09 -0.02 0.30 -0.51 4.01 3.68 2qhaA1 GLY 157 HA3 -0.03 0.00 0.38 -0.51 4.01 3.85 2qhaA1 VAL 158 H -0.16 0.41 -0.14 -0.55 8.24 7.80 2qhaA1 VAL 158 HA -1.00 0.17 0.51 -0.75 4.13 3.05 2qhaA1 VAL 158 HB -0.11 -0.10 0.07 -0.04 2.12 1.94 2qhaA1 VAL 158 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.60 2qhaA1 VAL 158 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.80 2qhaA1 PRO 159 HA -0.20 0.19 0.58 -0.51 4.44 4.51 2qhaA1 PRO 159 HB2 -0.19 0.01 -0.08 -0.04 2.28 1.98 2qhaA1 PRO 159 HB3 -0.24 -0.06 -0.02 -0.04 2.02 1.66 2qhaA1 PRO 159 HG2 -0.68 0.02 0.08 -0.04 2.03 1.41 2qhaA1 PRO 159 HG3 -0.75 0.05 0.02 -0.04 2.03 1.31 2qhaA1 PRO 159 HD2 -2.42 0.06 0.26 -0.04 3.68 1.54 2qhaA1 PRO 159 HD3 -1.22 0.27 0.28 -0.04 3.65 2.94 2qhaA1 VAL 160 H -0.24 0.53 0.33 -0.55 8.24 8.31 2qhaA1 VAL 160 HA -0.13 0.29 0.89 -0.75 4.13 4.44 2qhaA1 VAL 160 HB -0.45 -0.06 0.01 -0.04 2.12 1.58 2qhaA1 VAL 160 HG13 -0.17 -0.05 -0.39 -0.04 0.97 0.32 2qhaA1 VAL 160 HG23 -0.15 0.04 -0.27 -0.04 0.95 0.53 2qhaA1 LEU 161 H -0.07 0.66 0.24 -0.55 8.37 8.65 2qhaA1 LEU 161 HA -0.02 0.17 0.81 -0.75 4.35 4.55 2qhaA1 LEU 161 HB2 -0.06 -0.07 0.21 -0.04 1.64 1.68 2qhaA1 LEU 161 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 2qhaA1 LEU 161 HG -0.04 0.04 -0.08 -0.04 1.64 1.52 2qhaA1 LEU 161 HD13 -0.30 0.00 -0.18 -0.04 0.93 0.41 2qhaA1 LEU 161 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 2qhaA1 PHE 162 H -0.08 0.83 0.32 -0.55 8.34 8.85 2qhaA1 PHE 162 HA -0.28 0.10 0.81 -0.75 4.62 4.49 2qhaA1 PHE 162 HB2 -0.56 -0.01 -0.06 -0.04 3.15 2.48 2qhaA1 PHE 162 HB3 -0.90 0.02 0.07 -0.04 3.06 2.20 2qhaA1 PHE 162 HD2 -1.28 0.02 -0.06 -0.04 7.28 5.91 2qhaA1 PHE 162 HE2 -0.31 -0.03 -0.13 -0.04 7.38 6.87 2qhaA1 PHE 162 HZ -0.14 -0.05 -0.10 -0.04 7.32 6.99 2qhaA1 ARG 163 H -0.45 0.62 0.25 -0.55 8.46 8.33 2qhaA1 ARG 163 HA -0.14 0.34 0.94 -0.75 4.34 4.72 2qhaA1 ARG 163 HB2 -0.04 0.02 -0.22 -0.04 1.90 1.62 2qhaA1 ARG 163 HB3 -0.14 -0.09 0.12 -0.04 1.80 1.65 2qhaA1 ARG 163 HG2 -0.07 -0.14 -0.10 -0.04 1.67 1.32 2qhaA1 ARG 163 HG3 0.03 0.18 -0.17 -0.04 1.67 1.66 2qhaA1 ARG 163 HD2 0.05 -0.07 -0.23 -0.04 3.22 2.92 2qhaA1 ARG 163 HD3 0.09 0.05 -0.22 -0.04 3.22 3.10 2qhaA1 PRO 164 HA -0.44 -0.06 0.66 -0.51 4.44 4.09 2qhaA1 PRO 164 HB2 -0.33 0.03 -0.02 -0.04 2.28 1.92 2qhaA1 PRO 164 HB3 -0.75 -0.02 0.01 -0.04 2.02 1.23 2qhaA1 PRO 164 HG2 -0.17 0.07 0.01 -0.04 2.03 1.91 2qhaA1 PRO 164 HG3 -0.15 0.05 -0.02 -0.04 2.03 1.87 2qhaA1 PRO 164 HD2 -0.05 0.31 0.27 -0.04 3.68 4.16 2qhaA1 PRO 164 HD3 -0.92 0.12 -0.33 -0.04 3.65 2.47 2qhaA1 LEU 165 H -0.59 0.08 0.21 -0.55 8.37 7.51 2qhaA1 LEU 165 HA -1.71 -0.01 0.34 -0.75 4.35 2.22 2qhaA1 LEU 165 HB2 -0.00 0.18 -0.18 -0.04 1.64 1.60 2qhaA1 LEU 165 HB3 -0.19 0.03 0.10 -0.04 1.64 1.53 2qhaA1 LEU 165 HG -0.43 -0.10 -0.13 -0.04 1.64 0.94 2qhaA1 LEU 165 HD13 -0.28 0.04 -0.13 -0.04 0.93 0.51 2qhaA1 LEU 165 HD23 -0.92 -0.00 0.01 -0.04 0.89 -0.06 2qhaA1 HIS 166 H 0.35 -0.02 -0.10 -0.55 8.41 8.11 2qhaA1 HIS 166 HA 0.05 0.12 0.42 -0.75 4.63 4.47 2qhaA1 HIS 166 HB2 0.09 0.07 0.07 -0.04 3.26 3.44 2qhaA1 HIS 166 HB3 0.02 0.12 -0.09 -0.04 3.20 3.20 2qhaA1 HIS 166 HD2 0.18 -0.00 -0.14 -0.04 6.97 6.96 2qhaA1 HIS 166 HE1 -0.33 -0.01 -0.11 -0.04 7.75 7.27 2qhaA1 GLU 167 H 0.07 0.82 0.28 -0.55 8.60 9.21 2qhaA1 GLU 167 HA -0.07 -0.17 0.42 -0.75 4.29 3.71 2qhaA1 GLU 167 HB2 0.20 0.16 -0.20 -0.04 2.09 2.21 2qhaA1 GLU 167 HB3 0.04 -0.12 0.18 -0.04 1.99 2.06 2qhaA1 GLU 167 HG2 0.23 -0.04 -0.03 -0.04 2.34 2.46 2qhaA1 GLU 167 HG3 0.29 0.08 -0.12 -0.04 2.34 2.54 2qhaA1 MET 168 H -0.25 0.17 -0.19 -0.55 8.47 7.66 2qhaA1 MET 168 HA -0.37 0.13 0.23 -0.75 4.52 3.77 2qhaA1 MET 168 HB2 -1.00 0.09 0.01 -0.04 2.15 1.20 2qhaA1 MET 168 HB3 -0.33 0.27 -0.04 -0.04 2.03 1.89 2qhaA1 MET 168 HG2 -1.85 -0.02 -0.29 -0.04 2.63 0.43 2qhaA1 MET 168 HG3 -1.37 0.12 -0.06 -0.04 2.56 1.20 2qhaA1 MET 168 HE3 -0.21 0.05 -0.09 -0.04 2.10 1.82 2qhaA1 ASN 169 H -0.49 -0.06 -0.19 -0.55 8.53 7.25 2qhaA1 ASN 169 HA -0.42 0.15 0.74 -0.75 4.76 4.47 2qhaA1 ASN 169 HB2 0.08 0.19 0.05 -0.04 2.88 3.16 2qhaA1 ASN 169 HB3 -0.01 0.08 -0.02 -0.04 2.79 2.80 2qhaA1 ASN 169 HD21 -0.02 0.35 0.01 -0.04 7.03 7.34 2qhaA1 ASN 169 HD22 -0.00 0.41 -0.34 -0.04 7.74 7.76 2qhaA1 GLY 170 H -0.68 0.31 -0.36 -0.55 8.43 7.15 2qhaA1 GLY 170 HA2 -0.80 0.07 0.73 -0.51 4.01 3.50 2qhaA1 GLY 170 HA3 -2.23 -0.00 0.32 -0.51 4.01 1.59 2qhaA1 GLU 171 H -0.66 0.07 0.05 -0.55 8.60 7.51 2qhaA1 GLU 171 HA -0.32 0.56 0.49 -0.75 4.29 4.27 2qhaA1 GLU 171 HB2 -0.03 0.11 -0.36 -0.04 2.09 1.76 2qhaA1 GLU 171 HB3 -0.07 -0.10 -0.45 -0.04 1.99 1.34 2qhaA1 GLU 171 HG2 0.15 0.09 -0.26 -0.04 2.34 2.28 2qhaA1 GLU 171 HG3 0.13 -0.05 -0.10 -0.04 2.34 2.28 2qhaA1 TRP 172 H -1.26 -0.07 -0.25 -0.55 7.97 5.85 2qhaA1 TRP 172 HA -0.28 0.26 0.71 -0.75 4.62 4.56 2qhaA1 TRP 172 HB2 -0.58 0.01 -0.05 -0.04 3.23 2.57 2qhaA1 TRP 172 HB3 -0.35 -0.01 -0.03 -0.04 3.23 2.80 2qhaA1 TRP 172 HD1 -2.34 0.04 -0.10 -0.04 7.22 4.77 2qhaA1 TRP 172 HE1 -0.81 0.01 -0.03 -0.04 10.20 9.33 2qhaA1 TRP 172 HE3 -0.20 0.05 -0.04 -0.04 7.59 7.35 2qhaA1 TRP 172 HZ2 -0.21 -0.02 0.02 -0.04 7.44 7.19 2qhaA1 TRP 172 HZ3 -0.10 0.05 0.02 -0.04 7.13 7.06 2qhaA1 TRP 172 HH2 -0.13 -0.02 -0.03 -0.04 7.19 6.98 2qhaA1 PHE 173 H -1.20 -0.00 -0.03 -0.55 8.34 6.56 2qhaA1 PHE 173 HA -0.64 0.24 0.64 -0.75 4.62 4.11 2qhaA1 PHE 173 HB2 -1.88 0.05 -0.00 -0.04 3.15 1.28 2qhaA1 PHE 173 HB3 -3.17 -0.03 0.04 -0.04 3.06 -0.15 2qhaA1 PHE 173 HD2 -0.55 0.18 -0.08 -0.04 7.28 6.79 2qhaA1 PHE 173 HE2 -0.06 -0.04 -0.13 -0.04 7.38 7.11 2qhaA1 PHE 173 HZ -0.04 -0.04 -0.09 -0.04 7.32 7.11 2qhaA1 TRP 174 H -0.18 0.47 0.22 -0.55 7.97 7.93 2qhaA1 TRP 174 HA -0.06 0.09 0.02 -0.75 4.62 3.91 2qhaA1 TRP 174 HB2 0.10 -0.08 0.03 -0.04 3.23 3.25 2qhaA1 TRP 174 HB3 0.07 0.15 0.02 -0.04 3.23 3.44 2qhaA1 TRP 174 HD1 0.27 0.11 0.11 -0.04 7.22 7.66 2qhaA1 TRP 174 HE1 0.47 0.23 -0.34 -0.04 10.20 10.52 2qhaA1 TRP 174 HE3 -0.04 0.00 -0.36 -0.04 7.59 7.15 2qhaA1 TRP 174 HZ2 0.13 -0.01 -0.03 -0.04 7.44 7.49 2qhaA1 TRP 174 HZ3 -0.44 -0.00 -0.09 -0.04 7.13 6.56 2qhaA1 TRP 174 HH2 -0.03 0.00 -0.04 -0.04 7.19 7.08 2qhaA1 TRP 175 H -1.27 -0.01 -0.43 -0.55 7.97 5.71 2qhaA1 TRP 175 HA -0.14 0.11 0.49 -0.75 4.62 4.32 2qhaA1 TRP 175 HB2 -0.25 0.02 0.09 -0.04 3.23 3.05 2qhaA1 TRP 175 HB3 -1.68 -0.04 0.01 -0.04 3.23 1.47 2qhaA1 TRP 175 HD1 -0.07 0.03 -0.34 -0.04 7.22 6.80 2qhaA1 TRP 175 HE1 -0.25 0.46 -0.46 -0.04 10.20 9.91 2qhaA1 TRP 175 HE3 -2.22 0.05 -0.01 -0.04 7.59 5.36 2qhaA1 TRP 175 HZ2 -1.25 -0.00 0.01 -0.04 7.44 6.16 2qhaA1 TRP 175 HZ3 -0.10 0.16 0.06 -0.04 7.13 7.22 2qhaA1 TRP 175 HH2 -0.85 -0.07 0.14 -0.04 7.19 6.37 2qhaA1 GLY 176 H -0.47 0.39 -0.45 -0.55 8.43 7.36 2qhaA1 GLY 176 HA2 -0.23 0.11 0.64 -0.51 4.01 4.01 2qhaA1 GLY 176 HA3 -0.49 0.06 0.35 -0.51 4.01 3.43 2qhaA1 LEU 177 H -0.30 0.31 0.06 -0.55 8.37 7.90 2qhaA1 LEU 177 HA 0.00 -0.01 0.51 -0.75 4.35 4.10 2qhaA1 LEU 177 HB2 -0.13 0.01 -0.27 -0.04 1.64 1.20 2qhaA1 LEU 177 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.51 2qhaA1 LEU 177 HG 0.08 0.12 0.04 -0.04 1.64 1.85 2qhaA1 LEU 177 HD13 0.14 0.03 -0.08 -0.04 0.93 0.98 2qhaA1 LEU 177 HD23 0.05 0.02 0.02 -0.04 0.89 0.93 2qhaA1 THR 178 H 0.00 0.02 0.16 -0.55 8.28 7.91 2qhaA1 THR 178 HA 0.00 0.32 0.75 -0.75 4.39 4.70 2qhaA1 THR 178 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 2qhaA1 THR 178 HG23 0.08 -0.00 -0.01 -0.04 1.22 1.24 2qhaA1 SER 179 H 0.02 0.11 0.06 -0.55 8.46 8.10 2qhaA1 SER 179 HA 0.06 0.21 0.75 -0.75 4.49 4.76 2qhaA1 SER 179 HB2 0.05 -0.05 0.00 -0.04 3.95 3.91 2qhaA1 SER 179 HB3 0.08 0.05 -0.02 -0.04 3.93 4.00 2qhaA1 TYR 180 H 0.20 0.18 0.08 -0.55 8.29 8.19 2qhaA1 TYR 180 HA 0.03 -0.03 0.37 -0.75 4.56 4.18 2qhaA1 TYR 180 HB2 0.04 0.03 0.13 -0.04 3.06 3.22 2qhaA1 TYR 180 HB3 0.04 0.01 0.15 -0.04 2.98 3.13 2qhaA1 TYR 180 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.11 2qhaA1 TYR 180 HE2 0.04 0.02 -0.01 -0.04 6.85 6.85 2qhaA1 ASN 181 H -0.17 0.16 0.20 -0.55 8.53 8.18 2qhaA1 ASN 181 HA 0.06 0.00 0.32 -0.75 4.76 4.39 2qhaA1 ASN 181 HB2 -0.34 0.11 -0.26 -0.04 2.88 2.35 2qhaA1 ASN 181 HB3 -0.13 -0.01 0.23 -0.04 2.79 2.83 2qhaA1 ASN 181 HD21 -0.35 0.08 0.05 -0.04 7.03 6.77 2qhaA1 ASN 181 HD22 -0.37 0.05 -0.01 -0.04 7.74 7.37 2qhaA1 GLN 182 H 0.11 0.41 -0.43 -0.55 8.47 8.02 2qhaA1 GLN 182 HA 0.13 0.09 0.70 -0.75 4.36 4.53 2qhaA1 GLN 182 HB2 0.09 0.07 -0.16 -0.04 2.15 2.10 2qhaA1 GLN 182 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 2qhaA1 GLN 182 HG2 0.00 0.12 -0.27 -0.04 2.40 2.21 2qhaA1 GLN 182 HG3 0.04 0.01 -0.03 -0.04 2.39 2.37 2qhaA1 GLN 182 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.89 2qhaA1 GLN 182 HE22 0.00 -0.04 -0.08 -0.04 7.69 7.52 2qhaA1 LYS 183 H 0.07 0.17 0.14 -0.55 8.42 8.25 2qhaA1 LYS 183 HA -0.76 0.05 0.42 -0.75 4.32 3.27 2qhaA1 LYS 183 HB2 -0.20 0.05 0.11 -0.04 1.87 1.79 2qhaA1 LYS 183 HB3 -0.14 0.00 0.07 -0.04 1.79 1.69 2qhaA1 LYS 183 HG2 -0.35 -0.09 -0.11 -0.04 1.46 0.86 2qhaA1 LYS 183 HG3 -0.91 0.01 -0.00 -0.04 1.46 0.51 2qhaA1 LYS 183 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2qhaA1 LYS 183 HD3 -0.09 0.00 -0.02 -0.04 1.68 1.53 2qhaA1 LYS 183 HE2 -0.20 -0.02 -0.04 -0.04 2.99 2.68 2qhaA1 LYS 183 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.79 2qhaA1 ASP 184 H -0.32 0.22 0.05 -0.55 8.40 7.80 2qhaA1 ASP 184 HA -0.10 0.14 0.69 -0.75 4.63 4.59 2qhaA1 ASP 184 HB2 -0.06 0.17 -0.06 -0.04 2.71 2.72 2qhaA1 ASP 184 HB3 -0.09 0.05 0.18 -0.04 2.70 2.80 2qhaA1 ASN 185 H -0.12 0.25 0.06 -0.55 8.53 8.17 2qhaA1 ASN 185 HA -0.19 0.10 0.26 -0.75 4.76 4.18 2qhaA1 ASN 185 HB2 -0.08 -0.01 0.11 -0.04 2.88 2.86 2qhaA1 ASN 185 HB3 -0.09 0.09 0.02 -0.04 2.79 2.76 2qhaA1 ASN 185 HD21 -0.06 0.04 0.01 -0.04 7.03 6.98 2qhaA1 ASN 185 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 2qhaA1 GLU 186 H -0.08 0.06 -0.19 -0.55 8.60 7.84 2qhaA1 GLU 186 HA -0.07 0.14 0.53 -0.75 4.29 4.14 2qhaA1 GLU 186 HB2 -0.04 0.04 0.08 -0.04 2.09 2.12 2qhaA1 GLU 186 HB3 -0.05 -0.05 0.07 -0.04 1.99 1.92 2qhaA1 GLU 186 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.24 2qhaA1 GLU 186 HG3 -0.06 0.01 -0.19 -0.04 2.34 2.07 2qhaA1 ARG 187 H -0.09 0.07 -0.14 -0.55 8.46 7.74 2qhaA1 ARG 187 HA -0.19 0.05 0.44 -0.75 4.34 3.88 2qhaA1 ARG 187 HB2 -0.05 -0.10 0.11 -0.04 1.90 1.82 2qhaA1 ARG 187 HB3 -0.05 0.07 0.15 -0.04 1.80 1.92 2qhaA1 ARG 187 HG2 0.05 -0.03 -0.07 -0.04 1.67 1.58 2qhaA1 ARG 187 HG3 0.16 0.02 -0.29 -0.04 1.67 1.52 2qhaA1 ARG 187 HD2 0.13 0.40 -0.13 -0.04 3.22 3.58 2qhaA1 ARG 187 HD3 -0.36 -0.14 0.05 -0.04 3.22 2.73 2qhaA1 ILE 188 H -0.19 0.39 -0.16 -0.55 8.25 7.75 2qhaA1 ILE 188 HA -0.27 0.07 0.42 -0.75 4.18 3.65 2qhaA1 ILE 188 HB -0.30 0.04 0.10 -0.04 1.89 1.69 2qhaA1 ILE 188 HG12 -1.79 0.03 -0.11 -0.04 1.49 -0.42 2qhaA1 ILE 188 HG13 -0.59 -0.02 -0.04 -0.04 1.21 0.52 2qhaA1 ILE 188 HG23 -0.35 0.00 -0.19 -0.04 0.93 0.35 2qhaA1 ILE 188 HD13 -0.54 -0.03 -0.11 -0.04 0.88 0.15 2qhaA1 SER 189 H -0.10 0.45 -0.08 -0.55 8.46 8.18 2qhaA1 SER 189 HA -0.03 0.07 0.46 -0.75 4.49 4.24 2qhaA1 SER 189 HB2 -0.06 0.00 0.14 -0.04 3.95 3.99 2qhaA1 SER 189 HB3 -0.06 0.05 0.20 -0.04 3.93 4.08 2qhaA1 LEU 190 H -0.08 0.58 -0.10 -0.55 8.37 8.22 2qhaA1 LEU 190 HA 0.01 -0.00 0.43 -0.75 4.35 4.03 2qhaA1 LEU 190 HB2 -0.46 0.09 0.14 -0.04 1.64 1.36 2qhaA1 LEU 190 HB3 -0.36 -0.03 -0.02 -0.04 1.64 1.19 2qhaA1 LEU 190 HG -0.08 0.12 0.05 -0.04 1.64 1.68 2qhaA1 LEU 190 HD13 -0.11 -0.05 -0.08 -0.04 0.93 0.66 2qhaA1 LEU 190 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2qhaA1 TYR 191 H 0.11 0.63 -0.11 -0.55 8.29 8.37 2qhaA1 TYR 191 HA 0.31 0.01 0.53 -0.75 4.56 4.66 2qhaA1 TYR 191 HB2 0.31 0.11 0.15 -0.04 3.06 3.59 2qhaA1 TYR 191 HB3 0.36 0.10 0.19 -0.04 2.98 3.59 2qhaA1 TYR 191 HD2 0.31 0.16 -0.04 -0.04 7.15 7.54 2qhaA1 TYR 191 HE2 0.17 0.04 -0.01 -0.04 6.85 7.02 2qhaA1 LYS 192 H 0.17 0.49 -0.15 -0.55 8.42 8.38 2qhaA1 LYS 192 HA -0.03 0.04 0.42 -0.75 4.32 3.99 2qhaA1 LYS 192 HB2 0.01 0.09 0.18 -0.04 1.87 2.11 2qhaA1 LYS 192 HB3 -0.06 -0.03 0.05 -0.04 1.79 1.71 2qhaA1 LYS 192 HG2 0.06 0.04 -0.19 -0.04 1.46 1.34 2qhaA1 LYS 192 HG3 0.18 0.09 0.03 -0.04 1.46 1.72 2qhaA1 LYS 192 HD2 -0.02 -0.11 -0.05 -0.04 1.69 1.47 2qhaA1 LYS 192 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2qhaA1 LYS 192 HE2 0.01 0.23 -0.30 -0.04 2.99 2.89 2qhaA1 LYS 192 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2qhaA1 GLN 193 H 0.01 0.49 -0.15 -0.55 8.47 8.27 2qhaA1 GLN 193 HA -0.04 0.01 0.49 -0.75 4.36 4.06 2qhaA1 GLN 193 HB2 0.07 0.15 0.19 -0.04 2.15 2.51 2qhaA1 GLN 193 HB3 0.04 -0.06 0.03 -0.04 2.02 1.99 2qhaA1 GLN 193 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.34 2qhaA1 GLN 193 HG3 -0.00 0.20 0.08 -0.04 2.39 2.62 2qhaA1 GLN 193 HE21 0.00 -0.08 -0.11 -0.04 6.97 6.74 2qhaA1 GLN 193 HE22 -0.01 0.06 -0.25 -0.04 7.69 7.45 2qhaA1 LEU 194 H 0.07 0.58 -0.13 -0.55 8.37 8.34 2qhaA1 LEU 194 HA 0.06 -0.01 0.46 -0.75 4.35 4.11 2qhaA1 LEU 194 HB2 0.28 0.03 0.12 -0.04 1.64 2.03 2qhaA1 LEU 194 HB3 -0.00 0.15 0.22 -0.04 1.64 1.97 2qhaA1 LEU 194 HG -0.08 -0.04 -0.16 -0.04 1.64 1.32 2qhaA1 LEU 194 HD13 0.11 -0.02 0.00 -0.04 0.93 0.98 2qhaA1 LEU 194 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 2qhaA1 TYR 195 H -0.19 0.74 0.00 -0.55 8.29 8.29 2qhaA1 TYR 195 HA -0.14 -0.04 0.43 -0.75 4.56 4.06 2qhaA1 TYR 195 HB2 -0.55 0.05 0.12 -0.04 3.06 2.64 2qhaA1 TYR 195 HB3 -0.25 0.10 0.18 -0.04 2.98 2.97 2qhaA1 TYR 195 HD2 -0.06 0.02 -0.22 -0.04 7.15 6.84 2qhaA1 TYR 195 HE2 0.08 0.09 -0.03 -0.04 6.85 6.96 2qhaA1 LYS 196 H -0.04 0.67 -0.11 -0.55 8.42 8.38 2qhaA1 LYS 196 HA -0.17 0.01 0.44 -0.75 4.32 3.85 2qhaA1 LYS 196 HB2 -0.16 0.11 0.16 -0.04 1.87 1.94 2qhaA1 LYS 196 HB3 -0.25 -0.08 0.04 -0.04 1.79 1.46 2qhaA1 LYS 196 HG2 -1.25 -0.05 0.02 -0.04 1.46 0.14 2qhaA1 LYS 196 HG3 -0.39 0.11 0.11 -0.04 1.46 1.25 2qhaA1 LYS 196 HD2 -0.22 -0.03 -0.03 -0.04 1.69 1.37 2qhaA1 LYS 196 HD3 -0.40 -0.06 -0.00 -0.04 1.68 1.18 2qhaA1 LYS 196 HE2 -0.37 0.11 0.06 -0.04 2.99 2.74 2qhaA1 LYS 196 HE3 -0.23 -0.01 0.03 -0.04 2.99 2.75 2qhaA1 LYS 197 H -0.00 0.58 -0.20 -0.55 8.42 8.24 2qhaA1 LYS 197 HA 0.10 -0.02 0.53 -0.75 4.32 4.18 2qhaA1 LYS 197 HB2 0.05 0.07 0.15 -0.04 1.87 2.09 2qhaA1 LYS 197 HB3 0.04 0.14 0.22 -0.04 1.79 2.15 2qhaA1 LYS 197 HG2 0.05 -0.06 -0.19 -0.04 1.46 1.23 2qhaA1 LYS 197 HG3 0.08 -0.05 0.05 -0.04 1.46 1.50 2qhaA1 LYS 197 HD2 0.05 0.05 0.04 -0.04 1.69 1.79 2qhaA1 LYS 197 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.68 2qhaA1 LYS 197 HE2 0.02 0.08 -0.03 -0.04 2.99 3.02 2qhaA1 LYS 197 HE3 -0.01 -0.07 -0.07 -0.04 2.99 2.80 2qhaA1 ILE 198 H 0.02 0.61 -0.07 -0.55 8.25 8.26 2qhaA1 ILE 198 HA 0.16 -0.02 0.52 -0.75 4.18 4.09 2qhaA1 ILE 198 HB -0.01 0.16 0.17 -0.04 1.89 2.16 2qhaA1 ILE 198 HG12 0.06 -0.07 0.01 -0.04 1.49 1.44 2qhaA1 ILE 198 HG13 0.00 0.21 0.08 -0.04 1.21 1.46 2qhaA1 ILE 198 HG23 0.33 -0.03 -0.09 -0.04 0.93 1.10 2qhaA1 ILE 198 HD13 -0.07 -0.03 -0.03 -0.04 0.88 0.71 2qhaA1 TYR 199 H -0.01 0.74 -0.01 -0.55 8.29 8.46 2qhaA1 TYR 199 HA -0.58 -0.01 0.41 -0.75 4.56 3.62 2qhaA1 TYR 199 HB2 -0.59 0.08 0.11 -0.04 3.06 2.62 2qhaA1 TYR 199 HB3 -0.25 0.06 0.16 -0.04 2.98 2.91 2qhaA1 TYR 199 HD2 -1.17 0.02 -0.12 -0.04 7.15 5.84 2qhaA1 TYR 199 HE2 -0.61 -0.03 -0.07 -0.04 6.85 6.11 2qhaA1 HIS 200 H 0.20 0.71 -0.16 -0.55 8.41 8.62 2qhaA1 HIS 200 HA 0.05 -0.00 0.41 -0.75 4.63 4.34 2qhaA1 HIS 200 HB2 0.08 0.04 0.13 -0.04 3.26 3.48 2qhaA1 HIS 200 HB3 0.07 0.11 0.21 -0.04 3.20 3.55 2qhaA1 HIS 200 HD2 0.07 0.02 -0.03 -0.04 6.97 6.99 2qhaA1 HIS 200 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 2qhaA1 TYR 201 H 0.19 0.61 -0.14 -0.55 8.29 8.39 2qhaA1 TYR 201 HA -0.17 -0.04 0.42 -0.75 4.56 4.01 2qhaA1 TYR 201 HB2 0.01 0.06 0.13 -0.04 3.06 3.22 2qhaA1 TYR 201 HB3 0.03 0.06 0.16 -0.04 2.98 3.18 2qhaA1 TYR 201 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.02 2qhaA1 TYR 201 HE2 -0.01 0.05 -0.18 -0.04 6.85 6.66 2qhaA1 MET 202 H 0.11 0.66 -0.11 -0.55 8.47 8.59 2qhaA1 MET 202 HA -0.15 0.02 0.40 -0.75 4.52 4.03 2qhaA1 MET 202 HB2 0.36 0.10 0.12 -0.04 2.15 2.69 2qhaA1 MET 202 HB3 0.00 -0.05 -0.01 -0.04 2.03 1.92 2qhaA1 MET 202 HG2 0.30 0.20 0.08 -0.04 2.63 3.17 2qhaA1 MET 202 HG3 0.10 -0.06 -0.04 -0.04 2.56 2.52 2qhaA1 MET 202 HE3 0.22 0.01 -0.01 -0.04 2.10 2.28 2qhaA1 THR 203 H -0.18 0.67 -0.01 -0.55 8.28 8.21 2qhaA1 THR 203 HA -0.08 0.16 0.38 -0.75 4.39 4.10 2qhaA1 THR 203 HB -0.40 0.04 0.11 -0.04 4.32 4.03 2qhaA1 THR 203 HG23 -0.08 -0.00 -0.09 -0.04 1.22 1.00 2qhaA1 ASP 204 H -0.20 0.47 -0.02 -0.55 8.40 8.11 2qhaA1 ASP 204 HA -0.07 0.16 0.65 -0.75 4.63 4.62 2qhaA1 ASP 204 HB2 -0.38 0.09 0.22 -0.04 2.71 2.60 2qhaA1 ASP 204 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.64 2qhaA1 THR 205 H -0.40 0.43 0.19 -0.55 8.28 7.95 2qhaA1 THR 205 HA -0.17 0.01 0.31 -0.75 4.39 3.78 2qhaA1 THR 205 HB -0.57 0.20 0.22 -0.04 4.32 4.13 2qhaA1 THR 205 HG23 -0.06 -0.02 -0.01 -0.04 1.22 1.08 2qhaA1 ARG 206 H -0.35 0.30 -0.27 -0.55 8.46 7.58 2qhaA1 ARG 206 HA -0.20 0.14 0.77 -0.75 4.34 4.30 2qhaA1 ARG 206 HB2 -0.32 0.10 0.12 -0.04 1.90 1.75 2qhaA1 ARG 206 HB3 -0.20 -0.07 0.09 -0.04 1.80 1.59 2qhaA1 ARG 206 HG2 -1.05 0.02 -0.14 -0.04 1.67 0.46 2qhaA1 ARG 206 HG3 -0.54 -0.10 -0.06 -0.04 1.67 0.93 2qhaA1 ARG 206 HD2 -0.20 0.13 -0.10 -0.04 3.22 3.00 2qhaA1 ARG 206 HD3 -0.13 -0.07 -0.07 -0.04 3.22 2.91 2qhaA1 GLY 207 H -0.15 0.08 -0.68 -0.55 8.43 7.14 2qhaA1 GLY 207 HA2 -0.07 0.25 0.27 -0.51 4.01 3.96 2qhaA1 GLY 207 HA3 -0.07 -0.04 0.23 -0.51 4.01 3.62 2qhaA1 LEU 208 H -0.08 0.59 -0.11 -0.55 8.37 8.23 2qhaA1 LEU 208 HA -0.01 0.03 0.56 -0.75 4.35 4.18 2qhaA1 LEU 208 HB2 -0.03 0.02 -0.00 -0.04 1.64 1.59 2qhaA1 LEU 208 HB3 0.11 -0.14 -0.06 -0.04 1.64 1.51 2qhaA1 LEU 208 HG -0.09 0.13 -0.14 -0.04 1.64 1.50 2qhaA1 LEU 208 HD13 -0.09 -0.05 -0.00 -0.04 0.93 0.74 2qhaA1 LEU 208 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 2qhaA1 ASP 209 H 0.05 0.20 0.20 -0.55 8.40 8.31 2qhaA1 ASP 209 HA 0.07 0.19 0.62 -0.75 4.63 4.76 2qhaA1 ASP 209 HB2 0.03 -0.01 0.14 -0.04 2.71 2.84 2qhaA1 ASP 209 HB3 0.02 0.10 -0.15 -0.04 2.70 2.62 2qhaA1 HIS 210 H 0.45 0.12 -0.19 -0.55 8.41 8.23 2qhaA1 HIS 210 HA -0.07 0.15 0.83 -0.75 4.63 4.79 2qhaA1 HIS 210 HB2 -0.16 0.15 -0.06 -0.04 3.26 3.15 2qhaA1 HIS 210 HB3 -0.11 -0.02 -0.09 -0.04 3.20 2.94 2qhaA1 HIS 210 HD2 -0.16 0.36 -0.13 -0.04 6.97 7.00 2qhaA1 HIS 210 HE1 -0.18 -0.03 -0.17 -0.04 7.75 7.33 2qhaA1 LEU 211 H -0.04 0.17 -0.16 -0.55 8.37 7.79 2qhaA1 LEU 211 HA -0.39 0.24 0.84 -0.75 4.35 4.29 2qhaA1 LEU 211 HB2 -0.09 0.04 -0.01 -0.04 1.64 1.55 2qhaA1 LEU 211 HB3 -0.80 0.02 -0.09 -0.04 1.64 0.73 2qhaA1 LEU 211 HG -0.41 -0.13 -0.19 -0.04 1.64 0.86 2qhaA1 LEU 211 HD13 -0.63 0.01 -0.10 -0.04 0.93 0.17 2qhaA1 LEU 211 HD23 -0.91 0.02 -0.18 -0.04 0.89 -0.22 2qhaA1 ILE 212 H -0.16 0.74 0.39 -0.55 8.25 8.68 2qhaA1 ILE 212 HA 0.20 0.08 0.81 -0.75 4.18 4.53 2qhaA1 ILE 212 HB 0.02 0.01 0.10 -0.04 1.89 1.99 2qhaA1 ILE 212 HG12 0.10 0.04 -0.05 -0.04 1.49 1.54 2qhaA1 ILE 212 HG13 0.02 -0.06 -0.30 -0.04 1.21 0.82 2qhaA1 ILE 212 HG23 0.15 0.00 -0.19 -0.04 0.93 0.85 2qhaA1 ILE 212 HD13 0.06 0.02 -0.14 -0.04 0.88 0.77 2qhaA1 TRP 213 H 0.53 0.12 0.14 -0.55 7.97 8.22 2qhaA1 TRP 213 HA 0.21 0.27 0.61 -0.75 4.62 4.95 2qhaA1 TRP 213 HB2 0.29 -0.12 0.12 -0.04 3.23 3.48 2qhaA1 TRP 213 HB3 0.37 0.13 0.07 -0.04 3.23 3.77 2qhaA1 TRP 213 HD1 0.21 0.01 -0.10 -0.04 7.22 7.30 2qhaA1 TRP 213 HE1 -0.07 0.04 -0.07 -0.04 10.20 10.06 2qhaA1 TRP 213 HE3 0.10 0.06 0.00 -0.04 7.59 7.71 2qhaA1 TRP 213 HZ2 -0.26 -0.01 -0.03 -0.04 7.44 7.10 2qhaA1 TRP 213 HZ3 -0.10 -0.05 -0.09 -0.04 7.13 6.86 2qhaA1 TRP 213 HH2 0.06 0.02 -0.20 -0.04 7.19 7.03 2qhaA1 VAL 214 H 0.21 0.60 0.42 -0.55 8.24 8.92 2qhaA1 VAL 214 HA 0.26 0.31 0.97 -0.75 4.13 4.92 2qhaA1 VAL 214 HB 0.08 -0.08 -0.07 -0.04 2.12 2.01 2qhaA1 VAL 214 HG13 0.13 -0.01 -0.38 -0.04 0.97 0.66 2qhaA1 VAL 214 HG23 0.15 0.04 -0.29 -0.04 0.95 0.81 2qhaA1 TYR 215 H 0.34 0.74 0.35 -0.55 8.29 9.18 2qhaA1 TYR 215 HA 0.25 0.11 0.74 -0.75 4.56 4.91 2qhaA1 TYR 215 HB2 0.19 0.03 0.01 -0.04 3.06 3.25 2qhaA1 TYR 215 HB3 0.22 0.07 0.22 -0.04 2.98 3.44 2qhaA1 TYR 215 HD2 0.15 0.02 0.00 -0.04 7.15 7.27 2qhaA1 TYR 215 HE2 0.15 0.08 -0.13 -0.04 6.85 6.91 2qhaA1 SER 216 H -0.12 0.17 0.03 -0.55 8.46 7.99 2qhaA1 SER 216 HA -0.12 0.51 1.03 -0.75 4.49 5.15 2qhaA1 SER 216 HB2 0.07 -0.06 -0.00 -0.04 3.95 3.91 2qhaA1 SER 216 HB3 0.04 -0.08 -0.16 -0.04 3.93 3.68 2qhaA1 PRO 217 HA -0.18 -0.20 0.68 -0.51 4.44 4.23 2qhaA1 PRO 217 HB2 -0.04 0.10 0.01 -0.04 2.28 2.31 2qhaA1 PRO 217 HB3 -0.15 0.04 0.15 -0.04 2.02 2.03 2qhaA1 PRO 217 HG2 -0.02 0.02 0.05 -0.04 2.03 2.03 2qhaA1 PRO 217 HG3 0.00 0.24 0.11 -0.04 2.03 2.34 2qhaA1 PRO 217 HD2 -0.21 0.48 0.32 -0.04 3.68 4.23 2qhaA1 PRO 217 HD3 -1.09 0.09 -0.03 -0.04 3.65 2.57 2qhaA1 ASP 218 H -0.06 -0.01 0.17 -0.55 8.40 7.96 2qhaA1 ASP 218 HA 0.13 0.20 0.81 -0.75 4.63 5.01 2qhaA1 ASP 218 HB2 0.17 -0.03 0.15 -0.04 2.71 2.96 2qhaA1 ASP 218 HB3 0.09 -0.00 0.03 -0.04 2.70 2.78 2qhaA1 ALA 219 H 0.14 0.67 0.32 -0.55 8.40 8.98 2qhaA1 ALA 219 HA 0.08 0.18 0.44 -0.75 4.34 4.29 2qhaA1 ALA 219 HB3 0.15 -0.03 0.07 -0.04 1.41 1.55 2qhaA1 ASN 220 H 0.13 0.01 -0.28 -0.55 8.53 7.85 2qhaA1 ASN 220 HA 0.07 0.22 0.76 -0.75 4.76 5.06 2qhaA1 ASN 220 HB2 0.13 -0.05 0.07 -0.04 2.88 2.99 2qhaA1 ASN 220 HB3 0.10 0.01 0.19 -0.04 2.79 3.06 2qhaA1 ASN 220 HD21 0.15 0.43 0.15 -0.04 7.03 7.73 2qhaA1 ASN 220 HD22 0.09 -0.07 0.07 -0.04 7.74 7.79 2qhaA1 ARG 221 H 0.03 0.38 -0.32 -0.55 8.46 7.99 2qhaA1 ARG 221 HA -0.13 0.12 0.75 -0.75 4.34 4.33 2qhaA1 ARG 221 HB2 -0.06 -0.04 -0.15 -0.04 1.90 1.60 2qhaA1 ARG 221 HB3 -0.12 0.08 0.08 -0.04 1.80 1.80 2qhaA1 ARG 221 HG2 0.16 -0.12 -0.49 -0.04 1.67 1.18 2qhaA1 ARG 221 HG3 -0.07 -0.08 -0.05 -0.04 1.67 1.42 2qhaA1 ARG 221 HD2 -0.30 -0.11 0.12 -0.04 3.22 2.89 2qhaA1 ARG 221 HD3 -0.17 0.25 0.17 -0.04 3.22 3.42 2qhaA1 ASP 222 H -0.28 0.07 0.12 -0.55 8.40 7.77 2qhaA1 ASP 222 HA -0.26 0.10 0.51 -0.75 4.63 4.23 2qhaA1 ASP 222 HB2 -1.10 0.03 0.10 -0.04 2.71 1.69 2qhaA1 ASP 222 HB3 -1.11 -0.10 0.18 -0.04 2.70 1.64 2qhaA1 PHE 223 H -0.39 0.13 0.15 -0.55 8.34 7.68 2qhaA1 PHE 223 HA 0.04 -0.02 0.34 -0.75 4.62 4.23 2qhaA1 PHE 223 HB2 0.23 0.20 -0.02 -0.04 3.15 3.52 2qhaA1 PHE 223 HB3 0.06 -0.04 0.10 -0.04 3.06 3.14 2qhaA1 PHE 223 HD2 0.01 0.08 -0.12 -0.04 7.28 7.21 2qhaA1 PHE 223 HE2 -0.03 -0.02 -0.32 -0.04 7.38 6.97 2qhaA1 PHE 223 HZ -0.02 0.09 -0.04 -0.04 7.32 7.30 2qhaA1 LYS 224 H 0.05 0.08 -0.12 -0.55 8.42 7.88 2qhaA1 LYS 224 HA 0.12 0.09 0.29 -0.75 4.32 4.07 2qhaA1 LYS 224 HB2 0.06 -0.08 0.03 -0.04 1.87 1.84 2qhaA1 LYS 224 HB3 0.08 0.08 -0.01 -0.04 1.79 1.90 2qhaA1 LYS 224 HG2 0.03 0.10 -0.06 -0.04 1.46 1.49 2qhaA1 LYS 224 HG3 0.01 -0.06 -0.06 -0.04 1.46 1.31 2qhaA1 LYS 224 HD2 0.03 -0.16 -0.06 -0.04 1.69 1.46 2qhaA1 LYS 224 HD3 0.05 0.01 -0.06 -0.04 1.68 1.65 2qhaA1 LYS 224 HE2 0.05 0.16 -0.14 -0.04 2.99 3.02 2qhaA1 LYS 224 HE3 0.03 0.12 0.06 -0.04 2.99 3.16 2qhaA1 THR 225 H 0.13 -0.04 -0.21 -0.55 8.28 7.61 2qhaA1 THR 225 HA 0.20 0.31 0.88 -0.75 4.39 5.03 2qhaA1 THR 225 HB -0.03 0.10 0.04 -0.04 4.32 4.39 2qhaA1 THR 225 HG23 -0.00 0.02 -0.20 -0.04 1.22 1.00 2qhaA1 ASP 226 H 0.19 0.02 -0.26 -0.55 8.40 7.80 2qhaA1 ASP 226 HA 0.01 0.11 0.25 -0.75 4.63 4.26 2qhaA1 ASP 226 HB2 -0.10 0.07 0.04 -0.04 2.71 2.67 2qhaA1 ASP 226 HB3 -0.21 0.02 0.02 -0.04 2.70 2.49 2qhaA1 PHE 227 H 0.39 0.14 -0.41 -0.55 8.34 7.91 2qhaA1 PHE 227 HA 0.09 0.14 0.47 -0.75 4.62 4.57 2qhaA1 PHE 227 HB2 0.13 0.02 -0.08 -0.04 3.15 3.17 2qhaA1 PHE 227 HB3 -0.13 0.03 0.01 -0.04 3.06 2.93 2qhaA1 PHE 227 HD2 -0.10 0.15 -0.00 -0.04 7.28 7.29 2qhaA1 PHE 227 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.19 2qhaA1 PHE 227 HZ -0.16 -0.06 -0.09 -0.04 7.32 6.97 2qhaA1 TYR 228 H 0.21 0.35 -0.55 -0.55 8.29 7.75 2qhaA1 TYR 228 HA -0.80 0.05 0.26 -0.75 4.56 3.32 2qhaA1 TYR 228 HB2 -0.27 -0.01 0.11 -0.04 3.06 2.85 2qhaA1 TYR 228 HB3 -0.15 0.05 0.11 -0.04 2.98 2.96 2qhaA1 TYR 228 HD2 -0.66 0.00 -0.05 -0.04 7.15 6.40 2qhaA1 TYR 228 HE2 -0.13 0.01 -0.10 -0.04 6.85 6.59 2qhaA1 PRO 229 HA -0.19 0.09 0.44 -0.51 4.44 4.27 2qhaA1 PRO 229 HB2 -0.46 -0.00 -0.01 -0.04 2.28 1.77 2qhaA1 PRO 229 HB3 -0.38 0.01 0.14 -0.04 2.02 1.74 2qhaA1 PRO 229 HG2 -0.80 0.07 -0.06 -0.04 2.03 1.20 2qhaA1 PRO 229 HG3 -1.85 0.02 0.01 -0.04 2.03 0.18 2qhaA1 PRO 229 HD2 -0.85 0.03 0.14 -0.04 3.68 2.96 2qhaA1 PRO 229 HD3 -0.27 0.22 0.19 -0.04 3.65 3.75 2qhaA1 GLY 230 H -1.25 0.07 -0.34 -0.55 8.43 6.37 2qhaA1 GLY 230 HA2 -0.33 0.05 0.24 -0.51 4.01 3.45 2qhaA1 GLY 230 HA3 -0.16 0.19 0.81 -0.51 4.01 4.33 2qhaA1 ALA 231 H -0.09 0.17 0.13 -0.55 8.40 8.06 2qhaA1 ALA 231 HA 0.00 0.16 0.37 -0.75 4.34 4.12 2qhaA1 ALA 231 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2qhaA1 SER 232 H -0.41 0.02 -0.34 -0.55 8.46 7.19 2qhaA1 SER 232 HA -0.29 0.23 0.55 -0.75 4.49 4.23 2qhaA1 SER 232 HB2 -0.45 0.06 0.13 -0.04 3.95 3.65 2qhaA1 SER 232 HB3 -0.37 -0.04 0.05 -0.04 3.93 3.53 2qhaA1 TYR 233 H -0.37 0.42 -0.41 -0.55 8.29 7.37 2qhaA1 TYR 233 HA -0.84 0.21 0.89 -0.75 4.56 4.07 2qhaA1 TYR 233 HB2 -0.41 0.03 -0.14 -0.04 3.06 2.50 2qhaA1 TYR 233 HB3 -0.50 -0.06 0.05 -0.04 2.98 2.43 2qhaA1 TYR 233 HD2 -0.81 0.04 -0.27 -0.04 7.15 6.07 2qhaA1 TYR 233 HE2 -0.20 0.03 -0.04 -0.04 6.85 6.60 2qhaA1 VAL 234 H -0.09 0.36 -0.11 -0.55 8.24 7.86 2qhaA1 VAL 234 HA 0.32 0.08 0.82 -0.75 4.13 4.60 2qhaA1 VAL 234 HB 0.04 0.04 -0.04 -0.04 2.12 2.11 2qhaA1 VAL 234 HG13 0.31 -0.01 -0.26 -0.04 0.97 0.97 2qhaA1 VAL 234 HG23 -0.20 -0.02 -0.25 -0.04 0.95 0.44 2qhaA1 ASP 235 H 0.36 0.46 0.31 -0.55 8.40 8.98 2qhaA1 ASP 235 HA 0.16 0.22 0.93 -0.75 4.63 5.19 2qhaA1 ASP 235 HB2 0.27 0.02 0.16 -0.04 2.71 3.13 2qhaA1 ASP 235 HB3 0.19 0.08 0.02 -0.04 2.70 2.94 2qhaA1 ILE 236 H 0.25 0.44 0.31 -0.55 8.25 8.70 2qhaA1 ILE 236 HA 0.13 0.34 0.84 -0.75 4.18 4.73 2qhaA1 ILE 236 HB 0.18 -0.13 -0.09 -0.04 1.89 1.82 2qhaA1 ILE 236 HG12 0.14 0.14 -0.17 -0.04 1.49 1.56 2qhaA1 ILE 236 HG13 0.17 -0.13 -0.53 -0.04 1.21 0.69 2qhaA1 ILE 236 HG23 0.05 0.01 -0.33 -0.04 0.93 0.61 2qhaA1 ILE 236 HD13 0.23 -0.02 -0.21 -0.04 0.88 0.85 2qhaA1 VAL 237 H 0.10 0.73 0.19 -0.55 8.24 8.71 2qhaA1 VAL 237 HA 0.24 0.17 1.04 -0.75 4.13 4.82 2qhaA1 VAL 237 HB 0.21 -0.07 0.09 -0.04 2.12 2.31 2qhaA1 VAL 237 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.98 2qhaA1 VAL 237 HG23 0.12 0.06 -0.17 -0.04 0.95 0.91 2qhaA1 GLY 238 H 0.02 0.56 0.39 -0.55 8.43 8.85 2qhaA1 GLY 238 HA2 -0.72 0.06 0.62 -0.51 4.01 3.46 2qhaA1 GLY 238 HA3 -0.37 0.01 0.36 -0.51 4.01 3.50 2qhaA1 LEU 239 H -0.48 0.42 0.35 -0.55 8.37 8.12 2qhaA1 LEU 239 HA 0.00 0.34 0.96 -0.75 4.35 4.90 2qhaA1 LEU 239 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 2qhaA1 LEU 239 HB3 0.14 -0.05 -0.14 -0.04 1.64 1.55 2qhaA1 LEU 239 HG 0.19 -0.01 -0.29 -0.04 1.64 1.49 2qhaA1 LEU 239 HD13 0.15 -0.04 -0.24 -0.04 0.93 0.76 2qhaA1 LEU 239 HD23 0.08 0.01 -0.12 -0.04 0.89 0.82 2qhaA1 ASP 240 H 0.07 0.66 0.18 -0.55 8.40 8.76 2qhaA1 ASP 240 HA 0.10 0.08 0.81 -0.75 4.63 4.86 2qhaA1 ASP 240 HB2 0.16 -0.05 0.10 -0.04 2.71 2.88 2qhaA1 ASP 240 HB3 0.20 -0.03 -0.07 -0.04 2.70 2.76 2qhaA1 ALA 241 H 0.00 0.83 0.08 -0.55 8.40 8.76 2qhaA1 ALA 241 HA 0.19 0.03 0.88 -0.75 4.34 4.68 2qhaA1 ALA 241 HB3 0.29 0.02 -0.05 -0.04 1.41 1.63 2qhaA1 TYR 242 H 0.23 0.18 0.07 -0.55 8.29 8.22 2qhaA1 TYR 242 HA -0.26 0.43 0.83 -0.75 4.56 4.81 2qhaA1 TYR 242 HB2 -0.14 -0.06 0.04 -0.04 3.06 2.85 2qhaA1 TYR 242 HB3 -0.16 0.08 -0.18 -0.04 2.98 2.69 2qhaA1 TYR 242 HD2 -0.27 0.07 -0.32 -0.04 7.15 6.59 2qhaA1 TYR 242 HE2 -0.70 -0.01 -0.22 -0.04 6.85 5.88 2qhaA1 PHE 243 H -0.55 0.60 0.23 -0.55 8.34 8.07 2qhaA1 PHE 243 HA 0.08 0.14 0.74 -0.75 4.62 4.82 2qhaA1 PHE 243 HB2 0.08 -0.10 -0.16 -0.04 3.15 2.94 2qhaA1 PHE 243 HB3 0.06 0.09 -0.40 -0.04 3.06 2.76 2qhaA1 PHE 243 HD2 0.04 -0.15 -0.84 -0.04 7.28 6.29 2qhaA1 PHE 243 HE2 -0.15 0.02 -0.13 -0.04 7.38 7.08 2qhaA1 PHE 243 HZ -0.40 0.01 -0.10 -0.04 7.32 6.79 2qhaA1 GLN 244 H 0.28 0.10 0.15 -0.55 8.47 8.46 2qhaA1 GLN 244 HA 0.27 0.17 0.94 -0.75 4.36 4.99 2qhaA1 GLN 244 HB2 0.13 0.04 0.07 -0.04 2.15 2.35 2qhaA1 GLN 244 HB3 0.12 0.05 0.10 -0.04 2.02 2.25 2qhaA1 GLN 244 HG2 0.08 0.08 0.00 -0.04 2.40 2.52 2qhaA1 GLN 244 HG3 0.10 -0.11 -0.14 -0.04 2.39 2.20 2qhaA1 GLN 244 HE21 0.10 0.07 0.04 -0.04 6.97 7.14 2qhaA1 GLN 244 HE22 0.10 0.02 0.05 -0.04 7.69 7.82 2qhaA1 ASP 245 H 0.26 0.05 0.09 -0.55 8.40 8.24 2qhaA1 ASP 245 HA 0.16 0.19 0.80 -0.75 4.63 5.02 2qhaA1 ASP 245 HB2 0.10 0.06 0.03 -0.04 2.71 2.87 2qhaA1 ASP 245 HB3 0.11 0.03 0.16 -0.04 2.70 2.96 2qhaA1 ALA 246 H 0.12 0.27 0.03 -0.55 8.40 8.28 2qhaA1 ALA 246 HA -0.88 0.07 0.24 -0.75 4.34 3.01 2qhaA1 ALA 246 HB3 -0.09 0.04 -0.07 -0.04 1.41 1.25 2qhaA1 TYR 247 H 0.20 0.00 -0.43 -0.55 8.29 7.51 2qhaA1 TYR 247 HA -0.07 0.20 0.43 -0.75 4.56 4.37 2qhaA1 TYR 247 HB2 -0.05 -0.05 -0.03 -0.04 3.06 2.90 2qhaA1 TYR 247 HB3 -0.09 0.08 0.07 -0.04 2.98 3.00 2qhaA1 TYR 247 HD2 -0.11 -0.03 -0.01 -0.04 7.15 6.96 2qhaA1 TYR 247 HE2 -0.11 0.00 -0.07 -0.04 6.85 6.63 2qhaA1 SER 248 H 0.05 0.32 -0.41 -0.55 8.46 7.87 2qhaA1 SER 248 HA 0.09 0.28 0.82 -0.75 4.49 4.92 2qhaA1 SER 248 HB2 0.07 -0.03 0.05 -0.04 3.95 4.00 2qhaA1 SER 248 HB3 0.06 -0.00 0.14 -0.04 3.93 4.09 2qhaA1 ILE 249 H 0.09 0.21 -0.29 -0.55 8.25 7.71 2qhaA1 ILE 249 HA 0.03 0.02 0.50 -0.75 4.18 3.97 2qhaA1 ILE 249 HB -0.12 0.05 -0.01 -0.04 1.89 1.77 2qhaA1 ILE 249 HG12 -0.38 -0.08 -0.12 -0.04 1.49 0.87 2qhaA1 ILE 249 HG13 -0.37 -0.03 -0.07 -0.04 1.21 0.70 2qhaA1 ILE 249 HG23 0.12 0.01 -0.14 -0.04 0.93 0.88 2qhaA1 ILE 249 HD13 -0.89 0.01 -0.04 -0.04 0.88 -0.08 2qhaA1 ASN 250 H 0.07 0.18 0.21 -0.55 8.53 8.44 2qhaA1 ASN 250 HA 0.09 0.11 0.80 -0.75 4.76 5.00 2qhaA1 ASN 250 HB2 0.05 0.17 0.15 -0.04 2.88 3.20 2qhaA1 ASN 250 HB3 0.04 -0.08 0.04 -0.04 2.79 2.75 2qhaA1 ASN 250 HD21 0.03 -0.01 0.01 -0.04 7.03 7.03 2qhaA1 ASN 250 HD22 0.03 0.02 0.03 -0.04 7.74 7.77 2qhaA1 GLY 251 H 0.08 0.10 0.16 -0.55 8.43 8.22 2qhaA1 GLY 251 HA2 0.04 -0.05 0.27 -0.51 4.01 3.76 2qhaA1 GLY 251 HA3 0.07 0.29 0.64 -0.51 4.01 4.50 2qhaA1 TYR 252 H 0.15 0.20 -0.09 -0.55 8.29 8.00 2qhaA1 TYR 252 HA -0.41 0.12 0.31 -0.75 4.56 3.83 2qhaA1 TYR 252 HB2 -0.20 0.05 -0.02 -0.04 3.06 2.84 2qhaA1 TYR 252 HB3 0.03 -0.01 0.08 -0.04 2.98 3.04 2qhaA1 TYR 252 HD2 -0.85 -0.06 -0.09 -0.04 7.15 6.11 2qhaA1 TYR 252 HE2 -0.22 0.04 -0.08 -0.04 6.85 6.54 2qhaA1 ASP 253 H 0.08 0.04 -0.05 -0.55 8.40 7.93 2qhaA1 ASP 253 HA -0.20 0.19 0.43 -0.75 4.63 4.29 2qhaA1 ASP 253 HB2 0.01 -0.11 0.07 -0.04 2.71 2.64 2qhaA1 ASP 253 HB3 -0.03 0.07 -0.02 -0.04 2.70 2.69 2qhaA1 GLN 254 H -0.03 -0.05 -0.30 -0.55 8.47 7.54 2qhaA1 GLN 254 HA -0.05 0.09 0.29 -0.75 4.36 3.94 2qhaA1 GLN 254 HB2 -0.00 0.08 0.04 -0.04 2.15 2.22 2qhaA1 GLN 254 HB3 -0.01 -0.01 -0.06 -0.04 2.02 1.90 2qhaA1 GLN 254 HG2 -0.01 0.04 -0.00 -0.04 2.40 2.39 2qhaA1 GLN 254 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 2qhaA1 GLN 254 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2qhaA1 GLN 254 HE22 0.01 -0.08 0.03 -0.04 7.69 7.61 2qhaA1 LEU 255 H -0.08 0.45 -0.23 -0.55 8.37 7.97 2qhaA1 LEU 255 HA -0.05 0.07 0.44 -0.75 4.35 4.06 2qhaA1 LEU 255 HB2 0.09 0.06 0.03 -0.04 1.64 1.78 2qhaA1 LEU 255 HB3 0.16 0.03 -0.10 -0.04 1.64 1.69 2qhaA1 LEU 255 HG 0.08 -0.04 -0.06 -0.04 1.64 1.58 2qhaA1 LEU 255 HD13 0.17 -0.02 -0.18 -0.04 0.93 0.86 2qhaA1 LEU 255 HD23 0.16 0.01 -0.10 -0.04 0.89 0.92 2qhaA1 THR 256 H -0.35 0.56 -0.05 -0.55 8.28 7.90 2qhaA1 THR 256 HA -0.14 0.16 0.44 -0.75 4.39 4.10 2qhaA1 THR 256 HB -0.28 0.01 0.06 -0.04 4.32 4.07 2qhaA1 THR 256 HG23 -0.89 0.01 0.02 -0.04 1.22 0.31 2qhaA1 ALA 257 H -0.15 0.33 -0.45 -0.55 8.40 7.59 2qhaA1 ALA 257 HA -0.09 0.05 0.46 -0.75 4.34 4.01 2qhaA1 ALA 257 HB3 -0.08 0.02 0.08 -0.04 1.41 1.38 2qhaA1 LEU 258 H -0.13 0.42 -0.57 -0.55 8.37 7.55 2qhaA1 LEU 258 HA -0.14 0.03 0.57 -0.75 4.35 4.06 2qhaA1 LEU 258 HB2 -0.20 0.21 0.06 -0.04 1.64 1.66 2qhaA1 LEU 258 HB3 -0.41 -0.07 0.07 -0.04 1.64 1.19 2qhaA1 LEU 258 HG -0.24 0.12 0.07 -0.04 1.64 1.55 2qhaA1 LEU 258 HD13 -0.74 -0.04 0.01 -0.04 0.93 0.11 2qhaA1 LEU 258 HD23 -0.41 -0.03 -0.03 -0.04 0.89 0.38 2qhaA1 ASN 259 H -0.07 0.44 -0.42 -0.55 8.53 7.94 2qhaA1 ASN 259 HA -0.03 0.07 0.28 -0.75 4.76 4.33 2qhaA1 ASN 259 HB2 -0.01 0.08 -0.18 -0.04 2.88 2.73 2qhaA1 ASN 259 HB3 -0.00 -0.03 0.15 -0.04 2.79 2.86 2qhaA1 ASN 259 HD21 -0.03 -0.07 -0.03 -0.04 7.03 6.87 2qhaA1 ASN 259 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.55 2qhaA1 LYS 260 H -0.00 0.14 -0.15 -0.55 8.42 7.85 2qhaA1 LYS 260 HA 0.05 0.23 0.74 -0.75 4.32 4.59 2qhaA1 LYS 260 HB2 0.07 -0.15 -0.12 -0.04 1.87 1.62 2qhaA1 LYS 260 HB3 0.10 0.13 -0.10 -0.04 1.79 1.89 2qhaA1 LYS 260 HG2 0.07 0.13 -0.41 -0.04 1.46 1.20 2qhaA1 LYS 260 HG3 0.17 -0.17 -0.23 -0.04 1.46 1.20 2qhaA1 LYS 260 HD2 0.12 0.09 -0.06 -0.04 1.69 1.79 2qhaA1 LYS 260 HD3 0.07 0.10 0.12 -0.04 1.68 1.93 2qhaA1 LYS 260 HE2 0.09 -0.07 0.05 -0.04 2.99 3.01 2qhaA1 LYS 260 HE3 0.17 -0.19 0.03 -0.04 2.99 2.96 2qhaA1 PRO 261 HA 0.07 0.08 0.55 -0.51 4.44 4.63 2qhaA1 PRO 261 HB2 0.09 -0.09 0.01 -0.04 2.28 2.25 2qhaA1 PRO 261 HB3 0.07 0.13 0.08 -0.04 2.02 2.26 2qhaA1 PRO 261 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 2qhaA1 PRO 261 HG3 0.04 0.09 0.13 -0.04 2.03 2.25 2qhaA1 PRO 261 HD2 0.09 0.42 0.36 -0.04 3.68 4.50 2qhaA1 PRO 261 HD3 0.05 0.13 0.20 -0.04 3.65 4.00 2qhaA1 PHE 262 H 0.17 0.31 0.24 -0.55 8.34 8.51 2qhaA1 PHE 262 HA -0.05 0.39 0.90 -0.75 4.62 5.11 2qhaA1 PHE 262 HB2 -0.11 0.03 -0.08 -0.04 3.15 2.95 2qhaA1 PHE 262 HB3 -0.01 0.04 -0.05 -0.04 3.06 3.00 2qhaA1 PHE 262 HD2 -0.05 0.01 -0.30 -0.04 7.28 6.90 2qhaA1 PHE 262 HE2 -0.44 -0.04 -0.19 -0.04 7.38 6.66 2qhaA1 PHE 262 HZ -0.94 -0.08 -0.14 -0.04 7.32 6.12 2qhaA1 ALA 263 H -0.97 0.49 0.43 -0.55 8.40 7.80 2qhaA1 ALA 263 HA -0.42 0.06 0.85 -0.75 4.34 4.08 2qhaA1 ALA 263 HB3 -0.92 0.04 -0.19 -0.04 1.41 0.30 2qhaA1 PHE 264 H -0.02 0.63 0.25 -0.55 8.34 8.65 2qhaA1 PHE 264 HA -0.13 0.09 0.97 -0.75 4.62 4.79 2qhaA1 PHE 264 HB2 0.37 0.06 0.24 -0.04 3.15 3.78 2qhaA1 PHE 264 HB3 0.25 -0.03 0.04 -0.04 3.06 3.27 2qhaA1 PHE 264 HD2 0.18 0.08 0.02 -0.04 7.28 7.51 2qhaA1 PHE 264 HE2 -0.05 0.00 -0.07 -0.04 7.38 7.23 2qhaA1 PHE 264 HZ -1.28 0.01 -0.10 -0.04 7.32 5.91 2qhaA1 THR 265 H -0.09 0.29 -0.05 -0.55 8.28 7.88 2qhaA1 THR 265 HA 0.09 0.09 0.04 -0.75 4.39 3.85 2qhaA1 THR 265 HB 0.08 -0.02 -0.21 -0.04 4.32 4.12 2qhaA1 THR 265 HG23 -0.12 0.04 -0.35 -0.04 1.22 0.74 2qhaA1 GLU 266 H 0.13 0.36 0.07 -0.55 8.60 8.60 2qhaA1 GLU 266 HA 0.24 0.40 0.32 -0.75 4.29 4.49 2qhaA1 GLU 266 HB2 0.07 -0.19 -0.00 -0.04 2.09 1.92 2qhaA1 GLU 266 HB3 -0.01 -0.02 -0.07 -0.04 1.99 1.85 2qhaA1 GLU 266 HG2 0.37 0.12 0.06 -0.04 2.34 2.85 2qhaA1 GLU 266 HG3 0.15 0.01 -0.34 -0.04 2.34 2.11 2qhaA1 VAL 267 H 0.04 0.42 0.25 -0.55 8.24 8.40 2qhaA1 VAL 267 HA -0.42 0.36 0.73 -0.75 4.13 4.05 2qhaA1 VAL 267 HB -0.08 0.05 -0.14 -0.04 2.12 1.91 2qhaA1 VAL 267 HG13 0.01 0.00 -0.27 -0.04 0.97 0.67 2qhaA1 VAL 267 HG23 -0.71 0.01 -0.02 -0.04 0.95 0.18 2qhaA1 GLY 268 H -0.80 0.52 0.34 -0.55 8.43 7.94 2qhaA1 GLY 268 HA2 -0.29 0.15 0.30 -0.51 4.01 3.66 2qhaA1 GLY 268 HA3 -0.03 0.04 0.52 -0.51 4.01 4.03 2qhaA1 PRO 269 HA -0.65 0.27 0.71 -0.51 4.44 4.25 2qhaA1 PRO 269 HB2 -0.21 0.22 -0.12 -0.04 2.28 2.12 2qhaA1 PRO 269 HB3 -0.69 -0.06 0.13 -0.04 2.02 1.35 2qhaA1 PRO 269 HG2 -0.23 -0.01 -0.04 -0.04 2.03 1.71 2qhaA1 PRO 269 HG3 -0.37 0.08 0.04 -0.04 2.03 1.74 2qhaA1 PRO 269 HD2 -0.04 0.16 0.30 -0.04 3.68 4.05 2qhaA1 PRO 269 HD3 -1.40 0.11 0.09 -0.04 3.65 2.41 2qhaA1 GLN 270 H -0.04 0.30 0.03 -0.55 8.47 8.22 2qhaA1 GLN 270 HA 0.12 0.11 0.48 -0.75 4.36 4.32 2qhaA1 GLN 270 HB2 0.07 -0.05 -0.26 -0.04 2.15 1.87 2qhaA1 GLN 270 HB3 0.06 -0.04 -0.10 -0.04 2.02 1.89 2qhaA1 GLN 270 HG2 0.05 -0.01 -0.08 -0.04 2.40 2.31 2qhaA1 GLN 270 HG3 0.02 0.00 -0.13 -0.04 2.39 2.24 2qhaA1 GLN 270 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 2qhaA1 GLN 270 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 2qhaA1 THR 271 H 0.02 0.06 -0.05 -0.55 8.28 7.76 2qhaA1 THR 271 HA -0.01 0.18 0.84 -0.75 4.39 4.64 2qhaA1 THR 271 HB -0.01 0.05 -0.00 -0.04 4.32 4.32 2qhaA1 THR 271 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2qhaA1 ALA 272 H -0.07 0.08 0.09 -0.55 8.40 7.96 2qhaA1 ALA 272 HA -0.19 -0.06 0.33 -0.75 4.34 3.67 2qhaA1 ALA 272 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 2qhaA1 ASN 273 H -0.23 -0.01 0.13 -0.55 8.53 7.88 2qhaA1 ASN 273 HA -0.10 0.04 0.43 -0.75 4.76 4.38 2qhaA1 ASN 273 HB2 -0.07 0.16 0.21 -0.04 2.88 3.14 2qhaA1 ASN 273 HB3 -0.23 0.27 0.27 -0.04 2.79 3.05 2qhaA1 ASN 273 HD21 -0.09 -0.05 0.01 -0.04 7.03 6.85 2qhaA1 ASN 273 HD22 -0.10 0.04 0.06 -0.04 7.74 7.70 2qhaA1 GLY 274 H 0.02 0.26 0.24 -0.55 8.43 8.40 2qhaA1 GLY 274 HA2 0.02 0.11 0.42 -0.51 4.01 4.04 2qhaA1 GLY 274 HA3 0.00 0.17 0.86 -0.51 4.01 4.53 2qhaA1 SER 275 H 0.04 0.19 -0.10 -0.55 8.46 8.05 2qhaA1 SER 275 HA 0.04 0.19 0.60 -0.75 4.49 4.57 2qhaA1 SER 275 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 2qhaA1 SER 275 HB3 0.02 0.03 0.00 -0.04 3.93 3.94 2qhaA1 PHE 276 H 0.17 0.08 0.11 -0.55 8.34 8.14 2qhaA1 PHE 276 HA -0.04 0.02 0.51 -0.75 4.62 4.35 2qhaA1 PHE 276 HB2 -0.09 0.07 0.17 -0.04 3.15 3.26 2qhaA1 PHE 276 HB3 -0.08 -0.00 0.10 -0.04 3.06 3.04 2qhaA1 PHE 276 HD2 -0.28 -0.02 -0.10 -0.04 7.28 6.83 2qhaA1 PHE 276 HE2 -1.47 0.02 -0.20 -0.04 7.38 5.69 2qhaA1 PHE 276 HZ -0.72 -0.00 -0.20 -0.04 7.32 6.36 2qhaA1 ASP 277 H -0.60 0.16 0.18 -0.55 8.40 7.59 2qhaA1 ASP 277 HA 0.01 0.23 0.91 -0.75 4.63 5.03 2qhaA1 ASP 277 HB2 -0.06 0.21 0.04 -0.04 2.71 2.85 2qhaA1 ASP 277 HB3 -0.14 -0.04 0.22 -0.04 2.70 2.70 2qhaA1 TYR 278 H 0.27 0.87 0.16 -0.55 8.29 9.04 2qhaA1 TYR 278 HA 0.09 0.02 0.47 -0.75 4.56 4.39 2qhaA1 TYR 278 HB2 0.16 0.12 -0.00 -0.04 3.06 3.30 2qhaA1 TYR 278 HB3 0.14 0.02 0.00 -0.04 2.98 3.10 2qhaA1 TYR 278 HD2 0.17 0.05 -0.02 -0.04 7.15 7.32 2qhaA1 TYR 278 HE2 -0.12 0.07 -0.19 -0.04 6.85 6.57 2qhaA1 SER 279 H 0.09 0.06 -0.31 -0.55 8.46 7.76 2qhaA1 SER 279 HA 0.08 0.14 0.46 -0.75 4.49 4.41 2qhaA1 SER 279 HB2 0.07 -0.05 0.09 -0.04 3.95 4.02 2qhaA1 SER 279 HB3 0.03 -0.00 0.00 -0.04 3.93 3.92 2qhaA1 LEU 280 H -0.04 0.32 -0.24 -0.55 8.37 7.87 2qhaA1 LEU 280 HA 0.03 0.11 0.47 -0.75 4.35 4.20 2qhaA1 LEU 280 HB2 -0.11 0.14 0.13 -0.04 1.64 1.77 2qhaA1 LEU 280 HB3 0.13 -0.05 0.05 -0.04 1.64 1.73 2qhaA1 LEU 280 HG -0.02 -0.08 0.04 -0.04 1.64 1.55 2qhaA1 LEU 280 HD13 -0.05 -0.00 0.09 -0.04 0.93 0.92 2qhaA1 LEU 280 HD23 0.08 0.01 -0.01 -0.04 0.89 0.94 2qhaA1 PHE 281 H 0.05 0.17 -0.25 -0.55 8.34 7.76 2qhaA1 PHE 281 HA -0.22 0.03 0.49 -0.75 4.62 4.18 2qhaA1 PHE 281 HB2 0.01 -0.06 0.04 -0.04 3.15 3.10 2qhaA1 PHE 281 HB3 0.04 0.14 0.14 -0.04 3.06 3.35 2qhaA1 PHE 281 HD2 -0.19 -0.01 -0.05 -0.04 7.28 6.98 2qhaA1 PHE 281 HE2 -0.89 0.02 -0.07 -0.04 7.38 6.39 2qhaA1 PHE 281 HZ -0.23 0.03 -0.05 -0.04 7.32 7.03 2qhaA1 ILE 282 H -0.01 0.42 -0.08 -0.55 8.25 8.04 2qhaA1 ILE 282 HA -0.38 0.10 0.44 -0.75 4.18 3.59 2qhaA1 ILE 282 HB -0.05 0.01 0.10 -0.04 1.89 1.91 2qhaA1 ILE 282 HG12 0.01 0.08 0.03 -0.04 1.49 1.57 2qhaA1 ILE 282 HG13 -0.17 -0.04 -0.08 -0.04 1.21 0.88 2qhaA1 ILE 282 HG23 -0.02 0.04 -0.02 -0.04 0.93 0.89 2qhaA1 ILE 282 HD13 0.05 0.01 -0.04 -0.04 0.88 0.85 2qhaA1 ASN 283 H -0.14 0.37 -0.28 -0.55 8.53 7.93 2qhaA1 ASN 283 HA -0.25 0.09 0.48 -0.75 4.76 4.32 2qhaA1 ASN 283 HB2 -0.07 0.04 0.10 -0.04 2.88 2.92 2qhaA1 ASN 283 HB3 -0.01 -0.00 0.10 -0.04 2.79 2.83 2qhaA1 ASN 283 HD21 -0.07 0.01 -0.00 -0.04 7.03 6.92 2qhaA1 ASN 283 HD22 -0.11 0.01 0.03 -0.04 7.74 7.62 2qhaA1 ALA 284 H -0.43 0.48 -0.28 -0.55 8.40 7.62 2qhaA1 ALA 284 HA -0.58 0.00 0.43 -0.75 4.34 3.44 2qhaA1 ALA 284 HB3 -0.89 0.01 -0.03 -0.04 1.41 0.47 2qhaA1 ILE 285 H -0.41 0.50 -0.23 -0.55 8.25 7.57 2qhaA1 ILE 285 HA 0.08 -0.04 0.41 -0.75 4.18 3.88 2qhaA1 ILE 285 HB -0.26 0.12 0.12 -0.04 1.89 1.83 2qhaA1 ILE 285 HG12 0.15 -0.01 -0.02 -0.04 1.49 1.57 2qhaA1 ILE 285 HG13 -0.71 0.01 0.00 -0.04 1.21 0.47 2qhaA1 ILE 285 HG23 0.21 0.06 -0.25 -0.04 0.93 0.91 2qhaA1 ILE 285 HD13 -0.31 -0.02 -0.13 -0.04 0.88 0.38 2qhaA1 LYS 286 H -0.43 0.38 -0.26 -0.55 8.42 7.55 2qhaA1 LYS 286 HA -0.82 0.11 0.24 -0.75 4.32 3.10 2qhaA1 LYS 286 HB2 -0.52 0.04 0.13 -0.04 1.87 1.48 2qhaA1 LYS 286 HB3 -0.78 -0.02 0.02 -0.04 1.79 0.97 2qhaA1 LYS 286 HG2 -2.98 0.05 -0.03 -0.04 1.46 -1.55 2qhaA1 LYS 286 HG3 -0.86 0.20 0.06 -0.04 1.46 0.81 2qhaA1 LYS 286 HD2 -0.99 0.02 -0.01 -0.04 1.69 0.67 2qhaA1 LYS 286 HD3 -1.13 -0.10 -0.03 -0.04 1.68 0.38 2qhaA1 LYS 286 HE2 -0.38 0.02 -0.20 -0.04 2.99 2.38 2qhaA1 LYS 286 HE3 -0.37 0.01 0.01 -0.04 2.99 2.60 2qhaA1 GLN 287 H -0.29 0.29 -0.29 -0.55 8.47 7.64 2qhaA1 GLN 287 HA -0.13 0.14 0.57 -0.75 4.36 4.18 2qhaA1 GLN 287 HB2 -0.09 -0.03 0.07 -0.04 2.15 2.07 2qhaA1 GLN 287 HB3 -0.08 -0.07 0.03 -0.04 2.02 1.87 2qhaA1 GLN 287 HG2 -0.11 0.01 -0.08 -0.04 2.40 2.19 2qhaA1 GLN 287 HG3 -0.14 0.17 0.02 -0.04 2.39 2.40 2qhaA1 GLN 287 HE21 -0.05 -0.06 -0.03 -0.04 6.97 6.79 2qhaA1 GLN 287 HE22 -0.07 0.03 -0.03 -0.04 7.69 7.58 2qhaA1 ARG 288 H -0.46 0.58 0.02 -0.55 8.46 8.05 2qhaA1 ARG 288 HA -0.37 0.15 0.92 -0.75 4.34 4.29 2qhaA1 ARG 288 HB2 -1.73 0.09 0.06 -0.04 1.90 0.28 2qhaA1 ARG 288 HB3 -0.97 -0.08 0.05 -0.04 1.80 0.75 2qhaA1 ARG 288 HG2 -0.24 -0.09 -0.16 -0.04 1.67 1.14 2qhaA1 ARG 288 HG3 -0.32 -0.09 0.05 -0.04 1.67 1.26 2qhaA1 ARG 288 HD2 -0.19 0.08 -0.01 -0.04 3.22 3.06 2qhaA1 ARG 288 HD3 -0.05 -0.07 -0.02 -0.04 3.22 3.03 2qhaA1 TYR 289 H -0.42 0.36 0.10 -0.55 8.29 7.78 2qhaA1 TYR 289 HA -1.44 0.12 0.89 -0.75 4.56 3.37 2qhaA1 TYR 289 HB2 0.07 -0.01 0.16 -0.04 3.06 3.24 2qhaA1 TYR 289 HB3 -0.34 -0.07 0.06 -0.04 2.98 2.59 2qhaA1 TYR 289 HD2 -0.47 0.00 -0.23 -0.04 7.15 6.41 2qhaA1 TYR 289 HE2 -0.19 0.05 -0.07 -0.04 6.85 6.60 2qhaA1 PRO 290 HA 0.43 0.12 0.14 -0.51 4.44 4.61 2qhaA1 PRO 290 HB2 0.24 0.07 -0.02 -0.04 2.28 2.53 2qhaA1 PRO 290 HB3 0.32 0.13 0.06 -0.04 2.02 2.49 2qhaA1 PRO 290 HG2 0.16 -0.03 -0.03 -0.04 2.03 2.09 2qhaA1 PRO 290 HG3 0.09 0.04 -0.05 -0.04 2.03 2.06 2qhaA1 PRO 290 HD2 -0.10 0.08 -0.17 -0.04 3.68 3.45 2qhaA1 PRO 290 HD3 -0.11 0.09 -0.45 -0.04 3.65 3.14 2qhaA1 LYS 291 H 0.36 -0.01 -0.33 -0.55 8.42 7.89 2qhaA1 LYS 291 HA 0.14 0.21 0.50 -0.75 4.32 4.41 2qhaA1 LYS 291 HB2 0.18 -0.11 0.01 -0.04 1.87 1.91 2qhaA1 LYS 291 HB3 0.12 -0.01 0.12 -0.04 1.79 1.98 2qhaA1 LYS 291 HG2 0.06 0.10 0.00 -0.04 1.46 1.58 2qhaA1 LYS 291 HG3 0.14 -0.05 -0.04 -0.04 1.46 1.47 2qhaA1 LYS 291 HD2 -0.10 -0.09 -0.01 -0.04 1.69 1.45 2qhaA1 LYS 291 HD3 -0.04 0.04 0.01 -0.04 1.68 1.64 2qhaA1 LYS 291 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.98 2qhaA1 LYS 291 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2qhaA1 THR 292 H 0.38 0.37 -0.36 -0.55 8.28 8.12 2qhaA1 THR 292 HA 0.47 0.03 0.36 -0.75 4.39 4.50 2qhaA1 THR 292 HB 0.39 0.07 0.03 -0.04 4.32 4.77 2qhaA1 THR 292 HG23 0.39 -0.09 -0.16 -0.04 1.22 1.32 2qhaA1 ILE 293 H 0.11 0.44 0.51 -0.55 8.25 8.76 2qhaA1 ILE 293 HA 0.11 0.44 1.00 -0.75 4.18 4.98 2qhaA1 ILE 293 HB 0.11 -0.03 0.13 -0.04 1.89 2.05 2qhaA1 ILE 293 HG12 0.06 0.17 -0.06 -0.04 1.49 1.61 2qhaA1 ILE 293 HG13 0.16 -0.14 -0.17 -0.04 1.21 1.02 2qhaA1 ILE 293 HG23 0.05 0.07 0.09 -0.04 0.93 1.10 2qhaA1 ILE 293 HD13 0.18 -0.02 -0.18 -0.04 0.88 0.82 2qhaA1 TYR 294 H 0.06 0.09 0.22 -0.55 8.29 8.11 2qhaA1 TYR 294 HA 0.11 0.19 0.36 -0.75 4.56 4.46 2qhaA1 TYR 294 HB2 0.01 0.12 0.05 -0.04 3.06 3.20 2qhaA1 TYR 294 HB3 0.08 0.13 -0.14 -0.04 2.98 3.00 2qhaA1 TYR 294 HD2 0.07 0.07 -0.52 -0.04 7.15 6.74 2qhaA1 TYR 294 HE2 0.07 0.00 -0.30 -0.04 6.85 6.58 2qhaA1 PHE 295 H -0.01 0.66 0.20 -0.55 8.34 8.65 2qhaA1 PHE 295 HA 0.32 0.31 0.67 -0.75 4.62 5.17 2qhaA1 PHE 295 HB2 0.45 -0.06 -0.02 -0.04 3.15 3.47 2qhaA1 PHE 295 HB3 0.53 0.01 -0.04 -0.04 3.06 3.52 2qhaA1 PHE 295 HD2 0.24 -0.00 -0.23 -0.04 7.28 7.25 2qhaA1 PHE 295 HE2 0.05 0.07 -0.04 -0.04 7.38 7.42 2qhaA1 PHE 295 HZ -0.38 0.03 -0.05 -0.04 7.32 6.88 2qhaA1 LEU 296 H 0.44 0.51 -0.10 -0.55 8.37 8.67 2qhaA1 LEU 296 HA 0.25 0.10 0.54 -0.75 4.35 4.48 2qhaA1 LEU 296 HB2 0.35 0.04 -0.24 -0.04 1.64 1.76 2qhaA1 LEU 296 HB3 0.34 0.18 -0.11 -0.04 1.64 2.00 2qhaA1 LEU 296 HG 0.20 0.01 -0.52 -0.04 1.64 1.29 2qhaA1 LEU 296 HD13 0.06 -0.00 -0.31 -0.04 0.93 0.64 2qhaA1 LEU 296 HD23 0.26 -0.04 -0.18 -0.04 0.89 0.88 2qhaA1 ALA 297 H 0.42 0.54 0.04 -0.55 8.40 8.85 2qhaA1 ALA 297 HA 0.25 0.12 0.77 -0.75 4.34 4.73 2qhaA1 ALA 297 HB3 0.22 0.02 0.13 -0.04 1.41 1.74 2qhaA1 TRP 298 H 0.41 0.48 0.28 -0.55 7.97 8.59 2qhaA1 TRP 298 HA 0.18 -0.03 0.52 -0.75 4.62 4.53 2qhaA1 TRP 298 HB2 0.04 0.06 0.09 -0.04 3.23 3.38 2qhaA1 TRP 298 HB3 0.24 0.06 0.01 -0.04 3.23 3.49 2qhaA1 TRP 298 HD1 0.16 0.05 -0.09 -0.04 7.22 7.30 2qhaA1 TRP 298 HE1 0.01 -0.02 -0.08 -0.04 10.20 10.07 2qhaA1 TRP 298 HE3 -0.05 0.08 -0.13 -0.04 7.59 7.45 2qhaA1 TRP 298 HZ2 -0.77 -0.03 -0.10 -0.04 7.44 6.50 2qhaA1 TRP 298 HZ3 -0.26 0.12 -0.10 -0.04 7.13 6.85 2qhaA1 TRP 298 HH2 -0.66 -0.02 -0.11 -0.04 7.19 6.35 2qhaA1 ASN 299 H -0.26 0.01 0.07 -0.55 8.53 7.80 2qhaA1 ASN 299 HA 0.14 0.21 0.75 -0.75 4.76 5.11 2qhaA1 ASN 299 HB2 -0.01 -0.12 0.20 -0.04 2.88 2.91 2qhaA1 ASN 299 HB3 -0.14 0.41 0.13 -0.04 2.79 3.15 2qhaA1 ASN 299 HD21 -0.11 -0.08 -0.15 -0.04 7.03 6.65 2qhaA1 ASN 299 HD22 -0.21 0.10 -0.14 -0.04 7.74 7.45 2qhaA1 ASP 300 H 0.11 0.13 0.11 -0.55 8.40 8.21 2qhaA1 ASP 300 HA 0.09 0.10 0.32 -0.75 4.63 4.37 2qhaA1 ASP 300 HB2 0.58 0.09 -0.16 -0.04 2.71 3.17 2qhaA1 ASP 300 HB3 0.12 -0.05 0.20 -0.04 2.70 2.94 2qhaA1 GLU 301 H -0.26 0.13 0.16 -0.55 8.60 8.09 2qhaA1 GLU 301 HA -0.18 0.10 0.27 -0.75 4.29 3.73 2qhaA1 GLU 301 HB2 -0.47 -0.08 0.14 -0.04 2.09 1.64 2qhaA1 GLU 301 HB3 -0.40 0.00 0.13 -0.04 1.99 1.67 2qhaA1 GLU 301 HG2 -2.02 -0.06 0.04 -0.04 2.34 0.26 2qhaA1 GLU 301 HG3 -1.93 0.09 -0.25 -0.04 2.34 0.21 2qhaA1 TRP 302 H 0.29 0.28 -0.48 -0.55 7.97 7.50 2qhaA1 TRP 302 HA -0.02 0.11 0.61 -0.75 4.62 4.57 2qhaA1 TRP 302 HB2 0.32 0.08 -0.09 -0.04 3.23 3.50 2qhaA1 TRP 302 HB3 0.15 -0.03 0.16 -0.04 3.23 3.47 2qhaA1 TRP 302 HD1 -0.05 -0.01 -0.04 -0.04 7.22 7.07 2qhaA1 TRP 302 HE1 -0.11 0.16 -0.10 -0.04 10.20 10.11 2qhaA1 TRP 302 HE3 0.36 0.29 -0.04 -0.04 7.59 8.16 2qhaA1 TRP 302 HZ2 -0.17 0.04 -0.07 -0.04 7.44 7.19 2qhaA1 TRP 302 HZ3 0.18 -0.05 -0.05 -0.04 7.13 7.18 2qhaA1 TRP 302 HH2 -0.06 0.00 -0.04 -0.04 7.19 7.05 2qhaA1 SER 303 H 0.19 0.35 -0.46 -0.55 8.46 8.00 2qhaA1 SER 303 HA 0.18 0.31 0.28 -0.75 4.49 4.51 2qhaA1 SER 303 HB2 0.13 -0.07 0.06 -0.04 3.95 4.02 2qhaA1 SER 303 HB3 0.09 0.03 0.00 -0.04 3.93 4.01 2qhaA1 PRO 304 HA 0.07 0.08 0.46 -0.51 4.44 4.54 2qhaA1 PRO 304 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.26 2qhaA1 PRO 304 HB3 -0.20 -0.03 0.04 -0.04 2.02 1.79 2qhaA1 PRO 304 HG2 0.00 0.08 0.07 -0.04 2.03 2.14 2qhaA1 PRO 304 HG3 -1.27 0.03 0.07 -0.04 2.03 0.82 2qhaA1 PRO 304 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 2qhaA1 PRO 304 HD3 -0.04 0.24 0.19 -0.04 3.65 4.00 2qhaA1 ALA 305 H 0.03 0.08 -0.38 -0.55 8.40 7.58 2qhaA1 ALA 305 HA 0.02 0.11 0.32 -0.75 4.34 4.03 2qhaA1 ALA 305 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 2qhaA1 VAL 306 H 0.07 0.35 -0.46 -0.55 8.24 7.65 2qhaA1 VAL 306 HA 0.03 0.23 0.91 -0.75 4.13 4.55 2qhaA1 VAL 306 HB -0.01 -0.05 0.15 -0.04 2.12 2.17 2qhaA1 VAL 306 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 2qhaA1 VAL 306 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 2qhaA1 ASN 307 H 0.13 0.36 -0.27 -0.55 8.53 8.21 2qhaA1 ASN 307 HA 0.11 0.02 0.72 -0.75 4.76 4.86 2qhaA1 ASN 307 HB2 0.41 0.03 -0.03 -0.04 2.88 3.25 2qhaA1 ASN 307 HB3 0.36 0.08 0.11 -0.04 2.79 3.31 2qhaA1 ASN 307 HD21 -0.02 0.33 -0.07 -0.04 7.03 7.22 2qhaA1 ASN 307 HD22 0.18 0.44 -0.49 -0.04 7.74 7.83 2qhaA1 LYS 308 H 0.18 0.53 0.17 -0.55 8.42 8.75 2qhaA1 LYS 308 HA 0.11 0.14 0.79 -0.75 4.32 4.60 2qhaA1 LYS 308 HB2 0.08 0.08 0.07 -0.04 1.87 2.06 2qhaA1 LYS 308 HB3 0.07 -0.12 0.14 -0.04 1.79 1.84 2qhaA1 LYS 308 HG2 0.06 -0.02 0.06 -0.04 1.46 1.52 2qhaA1 LYS 308 HG3 0.07 0.24 0.08 -0.04 1.46 1.81 2qhaA1 LYS 308 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 2qhaA1 LYS 308 HD3 0.03 -0.08 0.05 -0.04 1.68 1.64 2qhaA1 LYS 308 HE2 0.03 0.05 0.13 -0.04 2.99 3.16 2qhaA1 LYS 308 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 2qhaA1 GLY 309 H 0.11 0.23 0.23 -0.55 8.43 8.45 2qhaA1 GLY 309 HA2 0.12 0.05 0.35 -0.51 4.01 4.01 2qhaA1 GLY 309 HA3 0.17 -0.18 0.30 -0.51 4.01 3.79 2qhaA1 ALA 310 H 0.15 0.29 -0.13 -0.55 8.40 8.16 2qhaA1 ALA 310 HA 0.18 0.05 0.37 -0.75 4.34 4.19 2qhaA1 ALA 310 HB3 0.07 0.11 -0.08 -0.04 1.41 1.46 2qhaA1 SER 311 H 0.14 0.06 -0.12 -0.55 8.46 7.99 2qhaA1 SER 311 HA 0.32 0.19 0.42 -0.75 4.49 4.66 2qhaA1 SER 311 HB2 0.11 -0.13 0.08 -0.04 3.95 3.98 2qhaA1 SER 311 HB3 0.13 0.09 0.01 -0.04 3.93 4.12 2qhaA1 ALA 312 H 0.15 -0.03 -0.21 -0.55 8.40 7.76 2qhaA1 ALA 312 HA 0.14 0.12 0.35 -0.75 4.34 4.19 2qhaA1 ALA 312 HB3 0.09 -0.00 0.06 -0.04 1.41 1.52 2qhaA1 LEU 313 H 0.20 0.46 -0.30 -0.55 8.37 8.18 2qhaA1 LEU 313 HA 0.11 -0.00 0.42 -0.75 4.35 4.12 2qhaA1 LEU 313 HB2 0.20 -0.08 -0.02 -0.04 1.64 1.70 2qhaA1 LEU 313 HB3 0.27 0.11 0.14 -0.04 1.64 2.12 2qhaA1 LEU 313 HG 0.02 0.07 -0.24 -0.04 1.64 1.45 2qhaA1 LEU 313 HD13 -0.23 -0.00 0.00 -0.04 0.93 0.66 2qhaA1 LEU 313 HD23 -0.11 -0.03 -0.02 -0.04 0.89 0.69 2qhaA1 TYR 314 H 0.36 0.51 -0.10 -0.55 8.29 8.51 2qhaA1 TYR 314 HA 0.13 0.07 0.42 -0.75 4.56 4.43 2qhaA1 TYR 314 HB2 0.02 0.10 0.09 -0.04 3.06 3.22 2qhaA1 TYR 314 HB3 -0.18 0.03 -0.05 -0.04 2.98 2.74 2qhaA1 TYR 314 HD2 0.06 0.06 -0.09 -0.04 7.15 7.14 2qhaA1 TYR 314 HE2 0.11 -0.06 -0.23 -0.04 6.85 6.63 2qhaA1 HIS 315 H 0.25 0.35 -0.22 -0.55 8.41 8.25 2qhaA1 HIS 315 HA 0.14 0.25 0.83 -0.75 4.63 5.09 2qhaA1 HIS 315 HB2 0.11 0.04 0.04 -0.04 3.26 3.41 2qhaA1 HIS 315 HB3 0.09 -0.07 0.11 -0.04 3.20 3.29 2qhaA1 HIS 315 HD2 0.12 -0.10 0.10 -0.04 6.97 7.05 2qhaA1 HIS 315 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.76 2qhaA1 ASP 316 H 0.15 0.23 -0.26 -0.55 8.40 7.97 2qhaA1 ASP 316 HA 0.11 -0.02 0.49 -0.75 4.63 4.46 2qhaA1 ASP 316 HB2 0.08 0.25 0.19 -0.04 2.71 3.19 2qhaA1 ASP 316 HB3 0.13 -0.03 0.05 -0.04 2.70 2.81 2qhaA1 SER 317 H 0.14 0.09 0.21 -0.55 8.46 8.35 2qhaA1 SER 317 HA 0.16 0.17 0.40 -0.75 4.49 4.48 2qhaA1 SER 317 HB2 0.17 0.03 0.15 -0.04 3.95 4.26 2qhaA1 SER 317 HB3 0.15 -0.02 0.18 -0.04 3.93 4.20 2qhaA1 TRP 318 H 0.39 -0.01 -0.40 -0.55 7.97 7.39 2qhaA1 TRP 318 HA 0.04 -0.02 0.49 -0.75 4.62 4.38 2qhaA1 TRP 318 HB2 0.04 -0.05 -0.03 -0.04 3.23 3.14 2qhaA1 TRP 318 HB3 0.05 0.05 -0.12 -0.04 3.23 3.18 2qhaA1 TRP 318 HD1 0.03 -0.16 -0.17 -0.04 7.22 6.88 2qhaA1 TRP 318 HE1 0.01 0.05 -0.05 -0.04 10.20 10.17 2qhaA1 TRP 318 HE3 0.04 -0.02 -0.18 -0.04 7.59 7.39 2qhaA1 TRP 318 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 2qhaA1 TRP 318 HZ3 0.03 0.09 -0.12 -0.04 7.13 7.09 2qhaA1 TRP 318 HH2 -0.00 0.04 0.02 -0.04 7.19 7.21 2qhaA1 THR 319 H 0.23 0.40 -0.31 -0.55 8.28 8.06 2qhaA1 THR 319 HA 0.19 0.24 0.46 -0.75 4.39 4.53 2qhaA1 THR 319 HB 0.11 0.15 -0.03 -0.04 4.32 4.50 2qhaA1 THR 319 HG23 0.01 -0.04 -0.11 -0.04 1.22 1.04 2qhaA1 LEU 320 H 0.10 0.68 0.30 -0.55 8.37 8.90 2qhaA1 LEU 320 HA 0.09 0.18 0.90 -0.75 4.35 4.77 2qhaA1 LEU 320 HB2 0.12 -0.03 -0.11 -0.04 1.64 1.57 2qhaA1 LEU 320 HB3 0.15 -0.00 -0.14 -0.04 1.64 1.60 2qhaA1 LEU 320 HG 0.08 -0.14 -0.35 -0.04 1.64 1.19 2qhaA1 LEU 320 HD13 0.20 0.03 -0.15 -0.04 0.93 0.97 2qhaA1 LEU 320 HD23 0.11 0.03 -0.02 -0.04 0.89 0.96 2qhaA1 ASN 321 H 0.09 0.20 0.13 -0.55 8.53 8.40 2qhaA1 ASN 321 HA 0.09 -0.02 0.88 -0.75 4.76 4.97 2qhaA1 ASN 321 HB2 0.09 0.05 0.07 -0.04 2.88 3.05 2qhaA1 ASN 321 HB3 0.15 0.10 0.17 -0.04 2.79 3.17 2qhaA1 ASN 321 HD21 0.07 0.44 0.03 -0.04 7.03 7.53 2qhaA1 ASN 321 HD22 0.06 -0.02 -0.03 -0.04 7.74 7.72 2qhaA1 LYS 322 H 0.11 0.54 -0.01 -0.55 8.42 8.51 2qhaA1 LYS 322 HA 0.06 0.13 0.37 -0.75 4.32 4.12 2qhaA1 LYS 322 HB2 0.05 0.17 -0.29 -0.04 1.87 1.77 2qhaA1 LYS 322 HB3 -0.02 -0.14 0.01 -0.04 1.79 1.60 2qhaA1 LYS 322 HG2 -0.17 0.15 -0.19 -0.04 1.46 1.21 2qhaA1 LYS 322 HG3 -0.27 0.01 -0.26 -0.04 1.46 0.89 2qhaA1 LYS 322 HD2 -0.45 -0.06 -0.12 -0.04 1.69 1.02 2qhaA1 LYS 322 HD3 -0.25 -0.07 -0.09 -0.04 1.68 1.23 2qhaA1 LYS 322 HE2 -0.47 0.29 -0.20 -0.04 2.99 2.57 2qhaA1 LYS 322 HE3 -1.59 -0.03 -0.12 -0.04 2.99 1.20 2qhaA1 GLY 323 H 0.08 0.72 0.33 -0.55 8.43 9.02 2qhaA1 GLY 323 HA2 0.13 0.02 0.50 -0.51 4.01 4.15 2qhaA1 GLY 323 HA3 0.03 0.10 0.65 -0.51 4.01 4.29 2qhaA1 GLU 324 H 0.07 0.59 -0.35 -0.55 8.60 8.37 2qhaA1 GLU 324 HA 0.08 0.14 0.42 -0.75 4.29 4.17 2qhaA1 GLU 324 HB2 0.09 0.02 0.12 -0.04 2.09 2.27 2qhaA1 GLU 324 HB3 0.09 0.01 0.16 -0.04 1.99 2.21 2qhaA1 GLU 324 HG2 0.07 -0.00 -0.00 -0.04 2.34 2.37 2qhaA1 GLU 324 HG3 0.07 0.12 -0.10 -0.04 2.34 2.39 2qhaA1 ILE 325 H -0.03 0.09 -0.25 -0.55 8.25 7.51 2qhaA1 ILE 325 HA 0.03 0.17 0.64 -0.75 4.18 4.27 2qhaA1 ILE 325 HB -1.15 -0.00 0.08 -0.04 1.89 0.77 2qhaA1 ILE 325 HG12 -0.31 0.05 0.01 -0.04 1.49 1.20 2qhaA1 ILE 325 HG13 -1.73 0.02 -0.29 -0.04 1.21 -0.84 2qhaA1 ILE 325 HG23 0.11 0.01 -0.07 -0.04 0.93 0.94 2qhaA1 ILE 325 HD13 -0.47 -0.01 -0.13 -0.04 0.88 0.23 2qhaA1 TRP 326 H 0.05 0.29 -0.30 -0.55 7.97 7.47 2qhaA1 TRP 326 HA -0.17 0.12 0.68 -0.75 4.62 4.50 2qhaA1 TRP 326 HB2 -0.14 0.08 0.08 -0.04 3.23 3.21 2qhaA1 TRP 326 HB3 -0.15 0.22 -0.14 -0.04 3.23 3.12 2qhaA1 TRP 326 HD1 -0.22 -0.06 0.03 -0.04 7.22 6.93 2qhaA1 TRP 326 HE1 -0.48 0.00 -0.13 -0.04 10.20 9.55 2qhaA1 TRP 326 HE3 -0.19 0.07 -0.73 -0.04 7.59 6.70 2qhaA1 TRP 326 HZ2 -1.41 0.03 -0.05 -0.04 7.44 5.97 2qhaA1 TRP 326 HZ3 -0.14 0.03 -0.29 -0.04 7.13 6.69 2qhaA1 TRP 326 HH2 -0.14 -0.04 -0.05 -0.04 7.19 6.92 2qhaA1 ASN 327 H 0.15 0.77 0.04 -0.55 8.53 8.95 2qhaA1 ASN 327 HA 0.09 0.09 0.62 -0.75 4.76 4.80 2qhaA1 ASN 327 HB2 0.08 0.13 0.04 -0.04 2.88 3.08 2qhaA1 ASN 327 HB3 0.06 -0.10 0.07 -0.04 2.79 2.78 2qhaA1 ASN 327 HD21 0.06 0.00 0.02 -0.04 7.03 7.07 2qhaA1 ASN 327 HD22 0.06 0.01 0.03 -0.04 7.74 7.80 2qhaA1 GLY 328 H 0.05 0.19 -0.09 -0.55 8.43 8.04 2qhaA1 GLY 328 HA2 -0.04 0.03 0.32 -0.51 4.01 3.80 2qhaA1 GLY 328 HA3 -0.00 -0.02 0.58 -0.51 4.01 4.05 2qhaA1 ASP 329 H -0.01 0.11 0.22 -0.55 8.40 8.17 2qhaA1 ASP 329 HA -0.32 0.23 0.66 -0.75 4.63 4.45 2qhaA1 ASP 329 HB2 -0.05 -0.03 0.09 -0.04 2.71 2.69 2qhaA1 ASP 329 HB3 -0.12 0.02 0.16 -0.04 2.70 2.71 2qhaA1 SER 330 H 0.16 0.38 -0.14 -0.55 8.46 8.31 2qhaA1 SER 330 HA 0.26 0.13 0.85 -0.75 4.49 4.98 2qhaA1 SER 330 HB2 0.09 0.04 0.07 -0.04 3.95 4.10 2qhaA1 SER 330 HB3 0.07 0.08 0.05 -0.04 3.93 4.09 2qhaA1 LEU 331 H -0.11 0.06 0.08 -0.55 8.37 7.86 2qhaA1 LEU 331 HA -0.68 0.17 0.55 -0.75 4.35 3.63 2qhaA1 LEU 331 HB2 -0.47 -0.07 0.06 -0.04 1.64 1.12 2qhaA1 LEU 331 HB3 -1.46 0.15 0.11 -0.04 1.64 0.40 2qhaA1 LEU 331 HG -0.79 -0.10 0.01 -0.04 1.64 0.71 2qhaA1 LEU 331 HD13 -0.75 -0.01 -0.07 -0.04 0.93 0.06 2qhaA1 LEU 331 HD23 -2.10 0.00 -0.10 -0.04 0.89 -1.35 2qhaA1 THR 332 H -0.14 0.53 0.18 -0.55 8.28 8.30 2qhaA1 THR 332 HA 0.09 -0.01 0.39 -0.75 4.39 4.11 2qhaA1 THR 332 HB 0.15 0.00 0.03 -0.04 4.32 4.46 2qhaA1 THR 332 HG23 0.08 -0.01 -0.29 -0.04 1.22 0.95 2qhaA1 PRO 333 HA 0.09 -0.04 0.31 -0.51 4.44 4.30 2qhaA1 PRO 333 HB2 0.04 0.02 -0.00 -0.04 2.28 2.29 2qhaA1 PRO 333 HB3 0.04 -0.00 0.07 -0.04 2.02 2.09 2qhaA1 PRO 333 HG2 0.04 -0.02 0.07 -0.04 2.03 2.08 2qhaA1 PRO 333 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 2qhaA1 PRO 333 HD2 0.08 0.09 0.14 -0.04 3.68 3.95 2qhaA1 PRO 333 HD3 0.08 0.09 0.21 -0.04 3.65 3.98 2qhaA1 ILE 334 H 0.06 0.02 0.14 -0.55 8.25 7.91 2qhaA1 ILE 334 HA -0.11 0.16 0.64 -0.75 4.18 4.11 2qhaA1 ILE 334 HB -0.09 -0.11 0.09 -0.04 1.89 1.74 2qhaA1 ILE 334 HG12 -0.15 0.12 0.05 -0.04 1.49 1.46 2qhaA1 ILE 334 HG13 0.17 0.00 0.02 -0.04 1.21 1.36 2qhaA1 ILE 334 HG23 -0.46 0.00 -0.24 -0.04 0.93 0.19 2qhaA1 ILE 334 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.59 2qhaA1 VAL 335 H -0.09 0.32 0.14 -0.55 8.24 8.05 2qhaA1 VAL 335 HA -0.02 0.04 0.79 -0.75 4.13 4.19 2qhaA1 VAL 335 HB -0.06 0.11 0.02 -0.04 2.12 2.14 2qhaA1 VAL 335 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.73 2qhaA1 VAL 335 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2qhaA1 GLU 336 H 0.02 0.10 -0.03 -0.55 8.60 8.14 2qhaA1 GLU 336 HA 0.19 0.28 0.62 -0.75 4.29 4.63 2qhaA1 GLU 336 HB2 0.03 -0.06 0.07 -0.04 2.09 2.09 2qhaA1 GLU 336 HB3 0.07 0.02 0.06 -0.04 1.99 2.10 2qhaA1 GLU 336 HG2 0.02 -0.05 -0.16 -0.04 2.34 2.11 2qhaA1 GLU 336 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.27