============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 7 0.840 72.567 40.050 3.528 -99.200 -91.000 TYR 12 0.840 67.662 39.241 8.460 -99.200 -91.000 TYR 15 0.840 65.072 43.820 18.004 -99.200 -91.000 HIS 18 0.900 66.593 34.405 29.253 -99.200 -91.000 TYR 23 0.840 62.961 44.402 21.635 -99.200 -91.000 TYR 27 0.840 59.861 45.087 13.945 -99.200 -91.000 PHE 31 1.000 54.326 44.415 9.887 -99.200 -91.000 PHE 35 1.000 46.464 36.614 7.760 -99.200 -91.000 TYR 41 0.840 52.641 18.540 19.524 -99.200 -91.000 TYR 45 0.840 55.108 23.180 25.984 -99.200 -91.000 PHE 46 1.000 55.895 28.791 24.774 -99.200 -91.000 PHE 50 1.000 52.996 34.253 21.146 -99.200 -91.000 HIS 54 0.900 43.389 38.116 10.872 -99.200 -91.000 PHE 67 1.000 53.539 21.834 -3.871 -99.200 -91.000 TYR 70 0.840 53.354 27.029 -0.728 -99.200 -91.000 TYR 76 0.840 42.334 30.509 7.769 -99.200 -91.000 HIS 80 0.900 41.434 35.075 6.900 -99.200 -91.000 HIS 81 0.900 38.369 39.510 -0.013 -99.200 -91.000 PHE 99 1.000 53.208 26.050 6.145 -99.200 -91.000 PHE 102 1.000 57.698 27.878 -0.652 -99.200 -91.000 HIS 112 0.900 56.009 44.408 5.157 -99.200 -91.000 PHE 113 1.000 59.224 34.943 7.831 -99.200 -91.000 HIS 123 0.900 71.802 28.399 16.942 -99.200 -91.000 PHE 145 1.000 68.883 30.805 -0.626 -99.200 -91.000 TYR 146 0.840 60.331 37.100 1.354 -99.200 -91.000 TYR 153 0.840 66.574 32.313 19.680 -99.200 -91.000 PHE 157 1.000 58.526 32.190 22.700 -99.200 -91.000 PHE 163 1.000 69.281 16.141 27.603 -99.200 -91.000 TYR 170 0.840 75.756 21.281 22.738 -99.200 -91.000 TYR 174 0.840 80.462 19.963 19.154 -99.200 -91.000 HIS 176 0.900 75.834 27.944 13.689 -99.200 -91.000 HIS 191 0.900 78.888 26.350 30.032 -99.200 -91.000 PHE 192 1.000 76.045 24.350 27.301 -99.200 -91.000 TYR 207 0.840 79.220 28.476 25.234 -99.200 -91.000 PHE 231 1.000 83.661 26.517 4.057 -99.200 -91.000 HIS 236 0.900 73.563 20.148 8.645 -99.200 -91.000 PHE 238 1.000 76.074 8.772 7.904 -99.200 -91.000 HIS 240 0.900 69.812 17.909 5.259 -99.200 -91.000 TYR 244 0.840 62.954 12.536 4.203 -99.200 -91.000 TYR 245 0.840 66.804 6.026 3.988 -99.200 -91.000 HIS 246 0.900 68.086 4.818 10.683 -99.200 -91.000 HIS 250 0.900 68.102 19.325 10.868 -99.200 -91.000 HIS 252 0.900 68.532 13.673 19.196 -99.200 -91.000 TYR 260 0.840 79.657 9.099 6.842 -99.200 -91.000 PHE 262 1.000 85.088 16.022 13.532 -99.200 -91.000 PHE 269 1.000 90.612 16.021 3.228 -99.200 -91.000 HIS 273 0.900 89.470 15.577 12.321 -99.200 -91.000 HIS 277 0.900 87.186 15.074 22.182 -99.200 -91.000 TYR 278 0.840 85.516 15.672 17.718 -99.200 -91.000 TYR 281 0.840 80.888 17.451 23.908 -99.200 -91.000 TYR 287 0.840 73.594 14.787 21.188 -99.200 -91.000 PHE 300 1.000 88.767 21.953 15.802 -99.200 -91.000 HIS 307 0.900 81.736 16.266 -6.271 -99.200 -91.000 HIS 315 0.900 86.739 0.868 2.793 -99.200 -91.000 TYR 323 0.840 83.916 4.624 17.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xahA1 MET 1 HA 0.06 -0.09 0.24 -0.75 4.52 3.98 1xahA1 MET 1 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 1xahA1 MET 1 HB3 0.06 0.04 0.16 -0.04 2.03 2.25 1xahA1 MET 1 HG2 0.03 -0.02 -0.35 -0.04 2.63 2.26 1xahA1 MET 1 HG3 0.02 0.02 -0.09 -0.04 2.56 2.48 1xahA1 MET 1 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1xahA1 LYS 2 H 0.03 0.15 0.10 -0.55 8.42 8.15 1xahA1 LYS 2 HA -0.05 0.21 0.98 -0.75 4.32 4.70 1xahA1 LYS 2 HB2 0.07 -0.02 -0.02 -0.04 1.87 1.87 1xahA1 LYS 2 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.86 1xahA1 LYS 2 HG2 -0.21 0.10 -0.29 -0.04 1.46 1.01 1xahA1 LYS 2 HG3 -0.69 -0.07 -0.06 -0.04 1.46 0.60 1xahA1 LYS 2 HD2 0.09 -0.02 -0.04 -0.04 1.69 1.68 1xahA1 LYS 2 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1xahA1 LYS 2 HE2 -0.13 0.03 -0.09 -0.04 2.99 2.75 1xahA1 LYS 2 HE3 -0.34 -0.02 -0.01 -0.04 2.99 2.57 1xahA1 LEU 3 H -0.09 0.58 0.29 -0.55 8.37 8.61 1xahA1 LEU 3 HA -0.06 0.16 0.79 -0.75 4.35 4.49 1xahA1 LEU 3 HB2 -0.04 0.00 0.08 -0.04 1.64 1.64 1xahA1 LEU 3 HB3 -0.06 -0.00 0.08 -0.04 1.64 1.62 1xahA1 LEU 3 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 1xahA1 LEU 3 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1xahA1 LEU 3 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1xahA1 GLN 4 H -0.11 0.25 0.14 -0.55 8.47 8.20 1xahA1 GLN 4 HA -0.19 0.26 0.76 -0.75 4.36 4.44 1xahA1 GLN 4 HB2 -0.12 -0.01 -0.40 -0.04 2.15 1.58 1xahA1 GLN 4 HB3 -0.10 -0.01 -0.08 -0.04 2.02 1.79 1xahA1 GLN 4 HG2 -0.08 0.14 -0.18 -0.04 2.40 2.23 1xahA1 GLN 4 HG3 -0.11 0.04 -0.32 -0.04 2.39 1.96 1xahA1 GLN 4 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1xahA1 GLN 4 HE22 -0.01 0.04 -0.19 -0.04 7.69 7.49 1xahA1 THR 5 H -0.36 0.47 0.25 -0.55 8.28 8.09 1xahA1 THR 5 HA -0.30 0.07 0.54 -0.75 4.39 3.94 1xahA1 THR 5 HB -0.36 0.02 0.09 -0.04 4.32 4.04 1xahA1 THR 5 HG23 -0.78 0.05 0.07 -0.04 1.22 0.52 1xahA1 THR 6 H -0.34 0.15 0.10 -0.55 8.28 7.64 1xahA1 THR 6 HA -0.09 0.25 0.94 -0.75 4.39 4.74 1xahA1 THR 6 HB -0.08 0.01 0.13 -0.04 4.32 4.33 1xahA1 THR 6 HG23 -0.10 0.02 -0.10 -0.04 1.22 1.00 1xahA1 TYR 7 H 0.04 0.11 -0.21 -0.55 8.29 7.69 1xahA1 TYR 7 HA -0.03 0.19 0.69 -0.75 4.56 4.65 1xahA1 TYR 7 HB2 -0.01 0.11 -0.05 -0.04 3.06 3.06 1xahA1 TYR 7 HB3 -0.01 0.02 0.11 -0.04 2.98 3.06 1xahA1 TYR 7 HD2 -0.03 0.02 0.05 -0.04 7.15 7.15 1xahA1 TYR 7 HE2 0.01 -0.01 0.04 -0.04 6.85 6.85 1xahA1 PRO 8 HA 0.03 0.06 0.36 -0.51 4.44 4.38 1xahA1 PRO 8 HB2 0.03 0.01 0.04 -0.04 2.28 2.31 1xahA1 PRO 8 HB3 0.03 0.00 0.13 -0.04 2.02 2.15 1xahA1 PRO 8 HG2 0.04 0.05 0.01 -0.04 2.03 2.09 1xahA1 PRO 8 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 1xahA1 PRO 8 HD2 0.23 0.10 0.25 -0.04 3.68 4.22 1xahA1 PRO 8 HD3 0.10 0.14 0.21 -0.04 3.65 4.06 1xahA1 SER 9 H 0.10 0.14 -0.75 -0.55 8.46 7.41 1xahA1 SER 9 HA 0.04 0.05 0.26 -0.75 4.49 4.08 1xahA1 SER 9 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 1xahA1 SER 9 HB3 0.02 0.22 0.13 -0.04 3.93 4.27 1xahA1 ASN 10 H 0.04 0.12 0.10 -0.55 8.53 8.24 1xahA1 ASN 10 HA 0.05 0.05 0.37 -0.75 4.76 4.49 1xahA1 ASN 10 HB2 -0.04 0.11 0.06 -0.04 2.88 2.97 1xahA1 ASN 10 HB3 -0.01 0.06 0.12 -0.04 2.79 2.92 1xahA1 ASN 10 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.91 1xahA1 ASN 10 HD22 -0.05 0.02 -0.07 -0.04 7.74 7.61 1xahA1 ASN 11 H 0.08 0.05 0.01 -0.55 8.53 8.13 1xahA1 ASN 11 HA 0.19 0.13 0.78 -0.75 4.76 5.12 1xahA1 ASN 11 HB2 0.04 -0.05 -0.01 -0.04 2.88 2.82 1xahA1 ASN 11 HB3 -0.03 0.10 0.05 -0.04 2.79 2.86 1xahA1 ASN 11 HD21 0.06 0.61 -0.03 -0.04 7.03 7.62 1xahA1 ASN 11 HD22 0.04 -0.06 -0.10 -0.04 7.74 7.57 1xahA1 TYR 12 H -0.30 0.03 0.21 -0.55 8.29 7.69 1xahA1 TYR 12 HA 0.02 0.30 0.96 -0.75 4.56 5.08 1xahA1 TYR 12 HB2 -0.02 0.01 -0.18 -0.04 3.06 2.82 1xahA1 TYR 12 HB3 0.01 0.25 -0.23 -0.04 2.98 2.97 1xahA1 TYR 12 HD2 0.01 0.10 -0.17 -0.04 7.15 7.05 1xahA1 TYR 12 HE2 0.07 -0.00 -0.01 -0.04 6.85 6.87 1xahA1 PRO 13 HA -0.19 0.26 0.84 -0.51 4.44 4.84 1xahA1 PRO 13 HB2 -0.77 -0.04 0.06 -0.04 2.28 1.49 1xahA1 PRO 13 HB3 -0.19 0.03 0.10 -0.04 2.02 1.92 1xahA1 PRO 13 HG2 0.01 -0.10 0.13 -0.04 2.03 2.04 1xahA1 PRO 13 HG3 0.17 0.05 0.09 -0.04 2.03 2.30 1xahA1 PRO 13 HD2 0.15 0.40 0.43 -0.04 3.68 4.62 1xahA1 PRO 13 HD3 0.08 0.14 0.20 -0.04 3.65 4.03 1xahA1 ILE 14 H -0.28 0.62 0.24 -0.55 8.25 8.29 1xahA1 ILE 14 HA -0.00 0.23 0.96 -0.75 4.18 4.61 1xahA1 ILE 14 HB -0.04 -0.14 0.13 -0.04 1.89 1.80 1xahA1 ILE 14 HG12 0.12 0.08 -0.17 -0.04 1.49 1.49 1xahA1 ILE 14 HG13 -0.08 0.04 -0.56 -0.04 1.21 0.57 1xahA1 ILE 14 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.84 1xahA1 ILE 14 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.68 1xahA1 TYR 15 H 0.05 0.57 0.25 -0.55 8.29 8.61 1xahA1 TYR 15 HA 0.02 0.17 0.75 -0.75 4.56 4.74 1xahA1 TYR 15 HB2 0.09 -0.08 0.30 -0.04 3.06 3.32 1xahA1 TYR 15 HB3 0.05 -0.02 0.03 -0.04 2.98 3.00 1xahA1 TYR 15 HD2 -0.15 0.05 -0.05 -0.04 7.15 6.96 1xahA1 TYR 15 HE2 -0.05 0.03 -0.05 -0.04 6.85 6.74 1xahA1 VAL 16 H 0.14 0.89 0.46 -0.55 8.24 9.19 1xahA1 VAL 16 HA 0.18 0.21 1.10 -0.75 4.13 4.87 1xahA1 VAL 16 HB 0.09 -0.01 0.22 -0.04 2.12 2.37 1xahA1 VAL 16 HG13 0.09 -0.05 -0.05 -0.04 0.97 0.92 1xahA1 VAL 16 HG23 0.15 0.04 -0.02 -0.04 0.95 1.08 1xahA1 GLU 17 H 0.07 0.59 0.36 -0.55 8.60 9.07 1xahA1 GLU 17 HA 0.06 0.06 0.51 -0.75 4.29 4.17 1xahA1 GLU 17 HB2 0.12 -0.04 0.07 -0.04 2.09 2.21 1xahA1 GLU 17 HB3 0.14 0.43 -0.21 -0.04 1.99 2.31 1xahA1 GLU 17 HG2 0.26 -0.01 -0.31 -0.04 2.34 2.24 1xahA1 GLU 17 HG3 0.13 -0.22 -0.52 -0.04 2.34 1.69 1xahA1 HIS 18 H 0.22 0.27 0.15 -0.55 8.41 8.50 1xahA1 HIS 18 HA -0.03 -0.23 0.60 -0.75 4.63 4.22 1xahA1 HIS 18 HB2 -0.01 0.09 0.21 -0.04 3.26 3.52 1xahA1 HIS 18 HB3 -0.02 0.07 0.04 -0.04 3.20 3.24 1xahA1 HIS 18 HD2 0.00 0.04 0.06 -0.04 6.97 7.03 1xahA1 HIS 18 HE1 0.02 0.09 -0.08 -0.04 7.75 7.74 1xahA1 GLY 19 H -0.07 -0.06 0.30 -0.55 8.43 8.06 1xahA1 GLY 19 HA2 -0.10 0.02 0.35 -0.51 4.01 3.77 1xahA1 GLY 19 HA3 -0.04 0.28 0.72 -0.51 4.01 4.46 1xahA1 ALA 20 H 0.03 0.30 0.01 -0.55 8.40 8.18 1xahA1 ALA 20 HA 0.03 0.11 0.25 -0.75 4.34 3.98 1xahA1 ALA 20 HB3 0.27 0.01 -0.15 -0.04 1.41 1.50 1xahA1 ILE 21 H -0.04 -0.06 -0.68 -0.55 8.25 6.93 1xahA1 ILE 21 HA 0.16 0.09 0.27 -0.75 4.18 3.94 1xahA1 ILE 21 HB -0.14 -0.11 0.04 -0.04 1.89 1.64 1xahA1 ILE 21 HG12 0.12 0.06 -0.04 -0.04 1.49 1.59 1xahA1 ILE 21 HG13 0.32 -0.01 0.02 -0.04 1.21 1.50 1xahA1 ILE 21 HG23 -0.12 0.02 -0.13 -0.04 0.93 0.66 1xahA1 ILE 21 HD13 -0.33 0.02 -0.06 -0.04 0.88 0.47 1xahA1 LYS 22 H -0.12 0.35 -0.43 -0.55 8.42 7.66 1xahA1 LYS 22 HA -0.06 0.09 0.38 -0.75 4.32 3.98 1xahA1 LYS 22 HB2 -0.19 0.01 0.02 -0.04 1.87 1.66 1xahA1 LYS 22 HB3 -0.18 0.05 0.10 -0.04 1.79 1.72 1xahA1 LYS 22 HG2 -0.60 -0.05 0.02 -0.04 1.46 0.79 1xahA1 LYS 22 HG3 -0.84 0.02 -0.16 -0.04 1.46 0.44 1xahA1 LYS 22 HD2 -0.34 -0.00 -0.05 -0.04 1.69 1.26 1xahA1 LYS 22 HD3 -0.29 0.04 -0.02 -0.04 1.68 1.37 1xahA1 LYS 22 HE2 -0.92 -0.04 -0.10 -0.04 2.99 1.89 1xahA1 LYS 22 HE3 -1.15 0.00 -0.07 -0.04 2.99 1.74 1xahA1 TYR 23 H -0.22 0.34 -0.15 -0.55 8.29 7.71 1xahA1 TYR 23 HA -0.07 0.01 0.31 -0.75 4.56 4.07 1xahA1 TYR 23 HB2 -0.10 0.15 0.02 -0.04 3.06 3.08 1xahA1 TYR 23 HB3 -0.20 -0.00 0.03 -0.04 2.98 2.76 1xahA1 TYR 23 HD2 -0.21 0.03 0.04 -0.04 7.15 6.97 1xahA1 TYR 23 HE2 -0.09 -0.00 -0.07 -0.04 6.85 6.65 1xahA1 ILE 24 H 0.16 0.38 -0.67 -0.55 8.25 7.56 1xahA1 ILE 24 HA 0.27 0.05 0.39 -0.75 4.18 4.14 1xahA1 ILE 24 HB 0.18 0.11 0.03 -0.04 1.89 2.17 1xahA1 ILE 24 HG12 0.18 -0.04 -0.08 -0.04 1.49 1.50 1xahA1 ILE 24 HG13 0.19 0.08 -0.00 -0.04 1.21 1.44 1xahA1 ILE 24 HG23 0.15 -0.02 -0.09 -0.04 0.93 0.93 1xahA1 ILE 24 HD13 0.26 -0.01 -0.03 -0.04 0.88 1.06 1xahA1 GLY 25 H 0.10 0.44 -0.05 -0.55 8.43 8.38 1xahA1 GLY 25 HA2 0.10 0.07 0.38 -0.51 4.01 4.05 1xahA1 GLY 25 HA3 0.06 0.08 0.29 -0.51 4.01 3.93 1xahA1 THR 26 H 0.06 0.16 -0.26 -0.55 8.28 7.69 1xahA1 THR 26 HA -0.04 0.03 0.25 -0.75 4.39 3.88 1xahA1 THR 26 HB -0.14 -0.00 0.02 -0.04 4.32 4.16 1xahA1 THR 26 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1xahA1 TYR 27 H 0.21 0.22 -0.67 -0.55 8.29 7.50 1xahA1 TYR 27 HA -0.14 0.10 0.63 -0.75 4.56 4.40 1xahA1 TYR 27 HB2 0.15 0.10 0.09 -0.04 3.06 3.36 1xahA1 TYR 27 HB3 0.17 -0.02 -0.13 -0.04 2.98 2.96 1xahA1 TYR 27 HD2 0.07 0.15 -0.03 -0.04 7.15 7.31 1xahA1 TYR 27 HE2 0.15 -0.01 -0.07 -0.04 6.85 6.88 1xahA1 LEU 28 H 0.24 0.46 0.07 -0.55 8.37 8.60 1xahA1 LEU 28 HA 0.44 -0.04 0.20 -0.75 4.35 4.19 1xahA1 LEU 28 HB2 0.11 0.10 0.11 -0.04 1.64 1.92 1xahA1 LEU 28 HB3 0.13 0.02 -0.07 -0.04 1.64 1.67 1xahA1 LEU 28 HG 0.21 0.14 -0.01 -0.04 1.64 1.94 1xahA1 LEU 28 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 1xahA1 LEU 28 HD23 0.22 -0.02 -0.09 -0.04 0.89 0.96 1xahA1 ASN 29 H -0.05 0.14 -0.91 -0.55 8.53 7.15 1xahA1 ASN 29 HA -0.01 0.06 0.44 -0.75 4.76 4.49 1xahA1 ASN 29 HB2 -0.04 -0.02 0.00 -0.04 2.88 2.78 1xahA1 ASN 29 HB3 -0.10 0.05 0.02 -0.04 2.79 2.72 1xahA1 ASN 29 HD21 -0.04 -0.07 -0.09 -0.04 7.03 6.79 1xahA1 ASN 29 HD22 -0.08 0.03 -0.29 -0.04 7.74 7.37 1xahA1 GLN 30 H -0.35 0.53 0.05 -0.55 8.47 8.15 1xahA1 GLN 30 HA -0.13 0.07 0.53 -0.75 4.36 4.07 1xahA1 GLN 30 HB2 -0.23 -0.06 0.19 -0.04 2.15 2.01 1xahA1 GLN 30 HB3 -0.21 -0.06 0.11 -0.04 2.02 1.82 1xahA1 GLN 30 HG2 -1.01 0.27 -0.02 -0.04 2.40 1.61 1xahA1 GLN 30 HG3 -0.59 -0.09 -0.02 -0.04 2.39 1.65 1xahA1 GLN 30 HE21 -0.19 -0.03 0.02 -0.04 6.97 6.72 1xahA1 GLN 30 HE22 -0.09 -0.03 0.00 -0.04 7.69 7.53 1xahA1 PHE 31 H -0.04 0.45 -0.83 -0.55 8.34 7.37 1xahA1 PHE 31 HA 0.07 0.15 0.90 -0.75 4.62 4.99 1xahA1 PHE 31 HB2 0.06 0.10 -0.17 -0.04 3.15 3.11 1xahA1 PHE 31 HB3 0.09 0.07 -0.04 -0.04 3.06 3.14 1xahA1 PHE 31 HD2 0.02 0.07 -0.20 -0.04 7.28 7.13 1xahA1 PHE 31 HE2 -0.31 -0.05 -0.22 -0.04 7.38 6.76 1xahA1 PHE 31 HZ 0.00 -0.05 -0.18 -0.04 7.32 7.05 1xahA1 ASP 32 H 0.23 0.48 0.26 -0.55 8.40 8.82 1xahA1 ASP 32 HA 0.10 0.02 0.46 -0.75 4.63 4.46 1xahA1 ASP 32 HB2 0.13 -0.14 0.16 -0.04 2.71 2.81 1xahA1 ASP 32 HB3 0.10 0.00 0.06 -0.04 2.70 2.82 1xahA1 GLN 33 H 0.12 0.03 0.16 -0.55 8.47 8.24 1xahA1 GLN 33 HA 0.06 0.38 0.97 -0.75 4.36 5.01 1xahA1 GLN 33 HB2 -0.02 -0.14 -0.00 -0.04 2.15 1.94 1xahA1 GLN 33 HB3 -0.14 0.08 0.10 -0.04 2.02 2.02 1xahA1 GLN 33 HG2 0.09 0.10 -0.13 -0.04 2.40 2.42 1xahA1 GLN 33 HG3 0.09 -0.17 -0.08 -0.04 2.39 2.20 1xahA1 GLN 33 HE21 0.16 0.47 -0.16 -0.04 6.97 7.40 1xahA1 GLN 33 HE22 0.12 -0.22 0.05 -0.04 7.69 7.60 1xahA1 SER 34 H -0.08 0.88 0.47 -0.55 8.46 9.18 1xahA1 SER 34 HA -0.01 0.12 0.92 -0.75 4.49 4.77 1xahA1 SER 34 HB2 0.06 -0.00 0.03 -0.04 3.95 4.00 1xahA1 SER 34 HB3 0.06 -0.09 -0.07 -0.04 3.93 3.79 1xahA1 PHE 35 H 0.16 0.74 0.35 -0.55 8.34 9.04 1xahA1 PHE 35 HA 0.06 0.20 1.09 -0.75 4.62 5.22 1xahA1 PHE 35 HB2 -0.05 -0.00 0.20 -0.04 3.15 3.25 1xahA1 PHE 35 HB3 -0.04 -0.04 -0.04 -0.04 3.06 2.90 1xahA1 PHE 35 HD2 -0.12 0.02 -0.13 -0.04 7.28 7.01 1xahA1 PHE 35 HE2 -0.66 -0.01 -0.10 -0.04 7.38 6.58 1xahA1 PHE 35 HZ -0.42 0.11 -0.06 -0.04 7.32 6.91 1xahA1 LEU 36 H 0.10 1.10 0.36 -0.55 8.37 9.38 1xahA1 LEU 36 HA 0.01 0.14 0.75 -0.75 4.35 4.49 1xahA1 LEU 36 HB2 -0.01 0.04 -0.03 -0.04 1.64 1.60 1xahA1 LEU 36 HB3 0.02 -0.06 0.16 -0.04 1.64 1.72 1xahA1 LEU 36 HG -0.15 0.00 -0.26 -0.04 1.64 1.19 1xahA1 LEU 36 HD13 -0.31 0.01 -0.11 -0.04 0.93 0.47 1xahA1 LEU 36 HD23 -0.14 -0.02 -0.10 -0.04 0.89 0.58 1xahA1 LEU 37 H 0.05 0.61 0.29 -0.55 8.37 8.78 1xahA1 LEU 37 HA 0.06 0.22 0.89 -0.75 4.35 4.76 1xahA1 LEU 37 HB2 0.07 0.05 0.14 -0.04 1.64 1.87 1xahA1 LEU 37 HB3 0.10 -0.11 0.01 -0.04 1.64 1.60 1xahA1 LEU 37 HG 0.08 0.02 -0.03 -0.04 1.64 1.67 1xahA1 LEU 37 HD13 0.07 0.02 -0.22 -0.04 0.93 0.75 1xahA1 LEU 37 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 1xahA1 ILE 38 H 0.02 0.61 0.28 -0.55 8.25 8.61 1xahA1 ILE 38 HA 0.00 0.26 1.13 -0.75 4.18 4.81 1xahA1 ILE 38 HB -0.08 0.02 -0.18 -0.04 1.89 1.61 1xahA1 ILE 38 HG12 0.11 0.06 -0.27 -0.04 1.49 1.35 1xahA1 ILE 38 HG13 0.06 0.10 0.05 -0.04 1.21 1.38 1xahA1 ILE 38 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1xahA1 ILE 38 HD13 0.22 0.00 -0.27 -0.04 0.88 0.79 1xahA1 ASP 39 H 0.03 0.37 0.27 -0.55 8.40 8.52 1xahA1 ASP 39 HA -0.03 0.22 0.47 -0.75 4.63 4.53 1xahA1 ASP 39 HB2 0.01 0.00 0.27 -0.04 2.71 2.95 1xahA1 ASP 39 HB3 0.08 -0.06 0.22 -0.04 2.70 2.90 1xahA1 GLU 40 H -0.09 0.43 0.10 -0.55 8.60 8.49 1xahA1 GLU 40 HA 0.01 0.15 0.36 -0.75 4.29 4.06 1xahA1 GLU 40 HB2 -0.12 0.23 0.07 -0.04 2.09 2.24 1xahA1 GLU 40 HB3 -0.28 -0.26 0.10 -0.04 1.99 1.51 1xahA1 GLU 40 HG2 0.09 0.00 -0.18 -0.04 2.34 2.21 1xahA1 GLU 40 HG3 0.00 0.09 -0.03 -0.04 2.34 2.36 1xahA1 TYR 41 H -0.08 -0.02 -0.05 -0.55 8.29 7.59 1xahA1 TYR 41 HA 0.03 0.17 0.50 -0.75 4.56 4.51 1xahA1 TYR 41 HB2 0.11 -0.15 0.13 -0.04 3.06 3.11 1xahA1 TYR 41 HB3 0.15 0.10 0.03 -0.04 2.98 3.22 1xahA1 TYR 41 HD2 0.04 0.01 -0.02 -0.04 7.15 7.13 1xahA1 TYR 41 HE2 0.01 0.05 0.01 -0.04 6.85 6.87 1xahA1 VAL 42 H 0.22 -0.06 -0.13 -0.55 8.24 7.72 1xahA1 VAL 42 HA 0.37 0.04 0.33 -0.75 4.13 4.12 1xahA1 VAL 42 HB 0.17 0.08 0.09 -0.04 2.12 2.42 1xahA1 VAL 42 HG13 0.36 0.04 -0.16 -0.04 0.97 1.17 1xahA1 VAL 42 HG23 0.15 -0.06 0.11 -0.04 0.95 1.12 1xahA1 ASN 43 H 0.17 0.57 -0.57 -0.55 8.53 8.16 1xahA1 ASN 43 HA 0.26 -0.00 0.29 -0.75 4.76 4.56 1xahA1 ASN 43 HB2 0.11 0.05 -0.06 -0.04 2.88 2.94 1xahA1 ASN 43 HB3 0.11 0.19 0.06 -0.04 2.79 3.11 1xahA1 ASN 43 HD21 0.08 -0.01 -0.06 -0.04 7.03 7.00 1xahA1 ASN 43 HD22 0.08 0.04 -0.12 -0.04 7.74 7.69 1xahA1 GLN 44 H 0.12 0.38 -0.10 -0.55 8.47 8.33 1xahA1 GLN 44 HA 0.01 0.03 0.45 -0.75 4.36 4.10 1xahA1 GLN 44 HB2 -0.10 0.03 0.21 -0.04 2.15 2.25 1xahA1 GLN 44 HB3 -0.14 -0.03 0.05 -0.04 2.02 1.86 1xahA1 GLN 44 HG2 0.10 0.16 0.24 -0.04 2.40 2.85 1xahA1 GLN 44 HG3 -0.01 -0.08 0.08 -0.04 2.39 2.33 1xahA1 GLN 44 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.94 1xahA1 GLN 44 HE22 0.07 0.16 0.04 -0.04 7.69 7.92 1xahA1 TYR 45 H 0.07 0.32 -0.09 -0.55 8.29 8.04 1xahA1 TYR 45 HA -0.28 0.06 0.44 -0.75 4.56 4.02 1xahA1 TYR 45 HB2 -0.46 -0.00 0.14 -0.04 3.06 2.70 1xahA1 TYR 45 HB3 -1.77 0.00 -0.01 -0.04 2.98 1.16 1xahA1 TYR 45 HD2 -0.15 -0.03 -0.05 -0.04 7.15 6.88 1xahA1 TYR 45 HE2 -0.03 -0.04 0.03 -0.04 6.85 6.76 1xahA1 PHE 46 H 0.16 0.58 -0.08 -0.55 8.34 8.45 1xahA1 PHE 46 HA 0.12 0.24 1.13 -0.75 4.62 5.35 1xahA1 PHE 46 HB2 0.40 0.05 0.02 -0.04 3.15 3.58 1xahA1 PHE 46 HB3 0.04 -0.07 0.14 -0.04 3.06 3.13 1xahA1 PHE 46 HD2 0.20 0.07 -0.02 -0.04 7.28 7.49 1xahA1 PHE 46 HE2 0.10 -0.04 -0.00 -0.04 7.38 7.40 1xahA1 PHE 46 HZ 0.05 0.12 0.06 -0.04 7.32 7.51 1xahA1 ALA 47 H 0.17 0.53 -0.11 -0.55 8.40 8.44 1xahA1 ALA 47 HA 0.31 -0.01 0.36 -0.75 4.34 4.25 1xahA1 ALA 47 HB3 0.12 0.08 0.11 -0.04 1.41 1.68 1xahA1 ASN 48 H 0.10 0.11 -0.46 -0.55 8.53 7.74 1xahA1 ASN 48 HA 0.07 0.09 0.58 -0.75 4.76 4.74 1xahA1 ASN 48 HB2 0.04 0.02 0.03 -0.04 2.88 2.93 1xahA1 ASN 48 HB3 0.03 0.03 -0.01 -0.04 2.79 2.79 1xahA1 ASN 48 HD21 0.02 0.01 -0.01 -0.04 7.03 7.02 1xahA1 ASN 48 HD22 0.02 0.01 -0.00 -0.04 7.74 7.74 1xahA1 LYS 49 H -0.01 0.23 -0.09 -0.55 8.42 8.00 1xahA1 LYS 49 HA -0.13 0.05 0.36 -0.75 4.32 3.85 1xahA1 LYS 49 HB2 -0.51 0.12 0.10 -0.04 1.87 1.53 1xahA1 LYS 49 HB3 -0.52 -0.04 0.06 -0.04 1.79 1.25 1xahA1 LYS 49 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 1xahA1 LYS 49 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1xahA1 LYS 49 HD2 -0.15 0.06 0.04 -0.04 1.69 1.60 1xahA1 LYS 49 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 1xahA1 LYS 49 HE2 -0.38 -0.02 -0.00 -0.04 2.99 2.55 1xahA1 LYS 49 HE3 -0.18 -0.02 -0.00 -0.04 2.99 2.74 1xahA1 PHE 50 H 0.03 0.10 -0.71 -0.55 8.34 7.20 1xahA1 PHE 50 HA 0.08 0.20 0.89 -0.75 4.62 5.04 1xahA1 PHE 50 HB2 0.12 0.05 -0.05 -0.04 3.15 3.23 1xahA1 PHE 50 HB3 0.10 0.00 -0.06 -0.04 3.06 3.06 1xahA1 PHE 50 HD2 0.16 0.06 -0.14 -0.04 7.28 7.32 1xahA1 PHE 50 HE2 0.25 -0.05 -0.12 -0.04 7.38 7.42 1xahA1 PHE 50 HZ 0.43 -0.06 -0.08 -0.04 7.32 7.56 1xahA1 ASP 51 H 0.16 0.21 -0.01 -0.55 8.40 8.21 1xahA1 ASP 51 HA 0.11 0.09 0.28 -0.75 4.63 4.36 1xahA1 ASP 51 HB2 0.08 0.02 0.17 -0.04 2.71 2.94 1xahA1 ASP 51 HB3 0.07 -0.03 0.09 -0.04 2.70 2.78 1xahA1 ASN 58 HA 0.04 -0.04 0.25 -0.75 4.76 4.25 1xahA1 ASN 58 HB2 0.01 -0.08 0.07 -0.04 2.88 2.85 1xahA1 ASN 58 HB3 0.05 0.20 0.17 -0.04 2.79 3.17 1xahA1 ASN 58 HD21 0.02 -0.06 0.07 -0.04 7.03 7.02 1xahA1 ASN 58 HD22 0.02 -0.04 0.08 -0.04 7.74 7.75 1xahA1 VAL 59 H -0.13 0.24 0.22 -0.55 8.24 8.02 1xahA1 VAL 59 HA -0.00 0.32 1.14 -0.75 4.13 4.83 1xahA1 VAL 59 HB -0.01 -0.03 -0.14 -0.04 2.12 1.90 1xahA1 VAL 59 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.76 1xahA1 VAL 59 HG23 0.04 0.01 -0.17 -0.04 0.95 0.78 1xahA1 HIS 60 H 0.07 0.68 0.46 -0.55 8.41 9.07 1xahA1 HIS 60 HA 0.01 0.18 1.01 -0.75 4.63 5.07 1xahA1 HIS 60 HB2 -0.04 -0.08 -0.01 -0.04 3.26 3.10 1xahA1 HIS 60 HB3 0.12 0.01 0.02 -0.04 3.20 3.31 1xahA1 HIS 60 HD2 0.25 -0.04 -0.05 -0.04 6.97 7.08 1xahA1 HIS 60 HE1 -0.21 0.08 -0.17 -0.04 7.75 7.40 1xahA1 LYS 61 H 0.14 0.19 0.18 -0.55 8.42 8.37 1xahA1 LYS 61 HA 0.09 0.29 0.99 -0.75 4.32 4.93 1xahA1 LYS 61 HB2 0.08 0.02 0.04 -0.04 1.87 1.96 1xahA1 LYS 61 HB3 0.09 -0.03 0.13 -0.04 1.79 1.93 1xahA1 LYS 61 HG2 0.06 -0.08 -0.22 -0.04 1.46 1.18 1xahA1 LYS 61 HG3 0.04 0.09 0.01 -0.04 1.46 1.57 1xahA1 LYS 61 HD2 0.10 -0.06 -0.07 -0.04 1.69 1.62 1xahA1 LYS 61 HD3 0.10 0.03 -0.05 -0.04 1.68 1.72 1xahA1 LYS 61 HE2 0.09 0.02 -0.00 -0.04 2.99 3.05 1xahA1 LYS 61 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.94 1xahA1 VAL 62 H 0.08 0.92 0.32 -0.55 8.24 9.01 1xahA1 VAL 62 HA -0.02 0.16 0.86 -0.75 4.13 4.37 1xahA1 VAL 62 HB 0.05 -0.09 0.07 -0.04 2.12 2.11 1xahA1 VAL 62 HG13 -0.16 0.00 -0.14 -0.04 0.97 0.63 1xahA1 VAL 62 HG23 0.21 0.03 -0.27 -0.04 0.95 0.88 1xahA1 ILE 63 H -0.03 0.20 0.05 -0.55 8.25 7.92 1xahA1 ILE 63 HA 0.00 0.28 0.83 -0.75 4.18 4.54 1xahA1 ILE 63 HB -0.02 -0.02 0.13 -0.04 1.89 1.93 1xahA1 ILE 63 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 1xahA1 ILE 63 HG13 0.03 -0.00 -0.02 -0.04 1.21 1.19 1xahA1 ILE 63 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1xahA1 ILE 63 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 1xahA1 ILE 64 H -0.03 0.43 0.22 -0.55 8.25 8.31 1xahA1 ILE 64 HA -0.11 0.21 0.79 -0.75 4.18 4.31 1xahA1 ILE 64 HB -0.27 -0.00 0.06 -0.04 1.89 1.64 1xahA1 ILE 64 HG12 -0.03 0.07 -0.24 -0.04 1.49 1.25 1xahA1 ILE 64 HG13 -0.12 0.14 -0.26 -0.04 1.21 0.92 1xahA1 ILE 64 HG23 0.05 0.05 -0.20 -0.04 0.93 0.79 1xahA1 ILE 64 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.67 1xahA1 PRO 65 HA -0.15 0.07 0.38 -0.51 4.44 4.23 1xahA1 PRO 65 HB2 -0.20 -0.08 -0.35 -0.04 2.28 1.61 1xahA1 PRO 65 HB3 -0.15 0.04 -0.04 -0.04 2.02 1.83 1xahA1 PRO 65 HG2 -0.18 0.12 -0.03 -0.04 2.03 1.89 1xahA1 PRO 65 HG3 -0.12 0.09 0.03 -0.04 2.03 1.98 1xahA1 PRO 65 HD2 -0.31 0.09 0.15 -0.04 3.68 3.57 1xahA1 PRO 65 HD3 -0.16 0.23 0.19 -0.04 3.65 3.87 1xahA1 ALA 66 H -0.25 0.20 0.17 -0.55 8.40 7.98 1xahA1 ALA 66 HA -0.27 -0.03 0.76 -0.75 4.34 4.04 1xahA1 ALA 66 HB3 -0.81 0.03 0.14 -0.04 1.41 0.72 1xahA1 GLY 67 H -0.12 0.04 0.21 -0.55 8.43 8.01 1xahA1 GLY 67 HA2 -0.05 -0.08 0.37 -0.51 4.01 3.74 1xahA1 GLY 67 HA3 -0.06 0.07 0.41 -0.51 4.01 3.93 1xahA1 GLU 68 H -0.05 0.17 0.18 -0.55 8.60 8.36 1xahA1 GLU 68 HA -0.06 0.04 0.36 -0.75 4.29 3.87 1xahA1 GLU 68 HB2 -0.03 -0.06 0.14 -0.04 2.09 2.10 1xahA1 GLU 68 HB3 -0.05 0.11 0.01 -0.04 1.99 2.02 1xahA1 GLU 68 HG2 -0.02 0.10 -0.01 -0.04 2.34 2.38 1xahA1 GLU 68 HG3 -0.03 0.01 0.11 -0.04 2.34 2.39 1xahA1 LYS 69 H -0.10 0.37 -0.42 -0.55 8.42 7.71 1xahA1 LYS 69 HA -0.08 0.10 0.31 -0.75 4.32 3.89 1xahA1 LYS 69 HB2 -0.14 -0.03 -0.01 -0.04 1.87 1.65 1xahA1 LYS 69 HB3 -0.10 0.01 0.05 -0.04 1.79 1.70 1xahA1 LYS 69 HG2 -0.07 0.02 0.02 -0.04 1.46 1.39 1xahA1 LYS 69 HG3 -0.09 0.05 0.08 -0.04 1.46 1.46 1xahA1 LYS 69 HD2 -0.11 -0.13 0.07 -0.04 1.69 1.48 1xahA1 LYS 69 HD3 -0.06 0.04 0.03 -0.04 1.68 1.65 1xahA1 LYS 69 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 1xahA1 LYS 69 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1xahA1 THR 70 H -0.17 0.31 -0.50 -0.55 8.28 7.37 1xahA1 THR 70 HA -0.31 0.12 0.58 -0.75 4.39 4.03 1xahA1 THR 70 HB -0.31 0.01 -0.14 -0.04 4.32 3.84 1xahA1 THR 70 HG23 -0.28 0.02 -0.29 -0.04 1.22 0.63 1xahA1 LYS 71 H -0.12 0.23 -0.28 -0.55 8.42 7.69 1xahA1 LYS 71 HA 0.05 0.18 0.53 -0.75 4.32 4.33 1xahA1 LYS 71 HB2 -0.04 0.08 0.20 -0.04 1.87 2.07 1xahA1 LYS 71 HB3 -0.03 -0.16 0.30 -0.04 1.79 1.87 1xahA1 LYS 71 HG2 0.06 0.17 0.09 -0.04 1.46 1.73 1xahA1 LYS 71 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 1xahA1 LYS 71 HD2 -0.03 -0.04 0.08 -0.04 1.69 1.66 1xahA1 LYS 71 HD3 -0.05 -0.12 0.03 -0.04 1.68 1.50 1xahA1 LYS 71 HE2 -0.07 -0.11 -0.05 -0.04 2.99 2.71 1xahA1 LYS 71 HE3 -0.08 0.36 -0.07 -0.04 2.99 3.16 1xahA1 THR 72 H -0.03 0.55 -0.33 -0.55 8.28 7.92 1xahA1 THR 72 HA 0.07 0.26 0.90 -0.75 4.39 4.86 1xahA1 THR 72 HB 0.07 -0.08 0.11 -0.04 4.32 4.38 1xahA1 THR 72 HG23 -0.02 0.06 -0.19 -0.04 1.22 1.03 1xahA1 PHE 73 H 0.26 0.23 0.18 -0.55 8.34 8.46 1xahA1 PHE 73 HA 0.21 0.15 0.44 -0.75 4.62 4.66 1xahA1 PHE 73 HB2 0.06 0.06 0.19 -0.04 3.15 3.42 1xahA1 PHE 73 HB3 0.07 -0.00 0.06 -0.04 3.06 3.14 1xahA1 PHE 73 HD2 0.09 -0.03 -0.03 -0.04 7.28 7.27 1xahA1 PHE 73 HE2 0.08 0.03 -0.02 -0.04 7.38 7.43 1xahA1 PHE 73 HZ 0.10 0.05 -0.02 -0.04 7.32 7.41 1xahA1 GLU 74 H 0.20 0.07 -0.13 -0.55 8.60 8.20 1xahA1 GLU 74 HA 0.16 0.14 0.46 -0.75 4.29 4.29 1xahA1 GLU 74 HB2 0.05 0.05 -0.00 -0.04 2.09 2.15 1xahA1 GLU 74 HB3 0.06 0.08 0.07 -0.04 1.99 2.15 1xahA1 GLU 74 HG2 0.09 -0.12 0.09 -0.04 2.34 2.36 1xahA1 GLU 74 HG3 0.04 0.09 0.04 -0.04 2.34 2.47 1xahA1 GLN 75 H 0.09 0.09 -0.16 -0.55 8.47 7.95 1xahA1 GLN 75 HA 0.03 0.05 0.44 -0.75 4.36 4.13 1xahA1 GLN 75 HB2 -0.09 -0.03 0.15 -0.04 2.15 2.14 1xahA1 GLN 75 HB3 -0.09 0.20 0.17 -0.04 2.02 2.26 1xahA1 GLN 75 HG2 -0.49 -0.07 0.14 -0.04 2.40 1.94 1xahA1 GLN 75 HG3 -0.51 0.02 -0.02 -0.04 2.39 1.84 1xahA1 GLN 75 HE21 -0.04 0.05 0.00 -0.04 6.97 6.95 1xahA1 GLN 75 HE22 0.11 -0.04 0.12 -0.04 7.69 7.83 1xahA1 TYR 76 H 0.31 0.18 -0.64 -0.55 8.29 7.59 1xahA1 TYR 76 HA 0.20 0.05 0.42 -0.75 4.56 4.48 1xahA1 TYR 76 HB2 0.10 0.04 0.04 -0.04 3.06 3.20 1xahA1 TYR 76 HB3 -0.07 0.21 0.17 -0.04 2.98 3.25 1xahA1 TYR 76 HD2 -0.55 -0.02 -0.04 -0.04 7.15 6.50 1xahA1 TYR 76 HE2 -0.59 0.04 -0.15 -0.04 6.85 6.10 1xahA1 GLN 77 H 0.10 0.37 -0.09 -0.55 8.47 8.31 1xahA1 GLN 77 HA -0.29 0.07 0.46 -0.75 4.36 3.85 1xahA1 GLN 77 HB2 0.07 0.04 0.14 -0.04 2.15 2.35 1xahA1 GLN 77 HB3 0.04 0.06 0.17 -0.04 2.02 2.25 1xahA1 GLN 77 HG2 -0.04 -0.02 -0.15 -0.04 2.40 2.15 1xahA1 GLN 77 HG3 -0.07 0.00 0.04 -0.04 2.39 2.32 1xahA1 GLN 77 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1xahA1 GLN 77 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1xahA1 GLU 78 H 0.03 0.46 -0.07 -0.55 8.60 8.47 1xahA1 GLU 78 HA 0.00 0.05 0.39 -0.75 4.29 3.98 1xahA1 GLU 78 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1xahA1 GLU 78 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 1xahA1 GLU 78 HG2 0.02 -0.01 -0.13 -0.04 2.34 2.18 1xahA1 GLU 78 HG3 0.02 -0.00 0.02 -0.04 2.34 2.33 1xahA1 THR 79 H 0.07 0.47 -0.24 -0.55 8.28 8.03 1xahA1 THR 79 HA 0.02 0.04 0.45 -0.75 4.39 4.15 1xahA1 THR 79 HB 0.13 0.09 0.08 -0.04 4.32 4.58 1xahA1 THR 79 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.03 1xahA1 LEU 80 H -0.17 0.44 -0.19 -0.55 8.37 7.90 1xahA1 LEU 80 HA -0.25 0.04 0.39 -0.75 4.35 3.77 1xahA1 LEU 80 HB2 -0.39 0.15 0.19 -0.04 1.64 1.54 1xahA1 LEU 80 HB3 -0.29 -0.02 -0.05 -0.04 1.64 1.23 1xahA1 LEU 80 HG -0.46 -0.01 0.03 -0.04 1.64 1.16 1xahA1 LEU 80 HD13 -0.82 0.00 -0.07 -0.04 0.93 -0.01 1xahA1 LEU 80 HD23 -0.30 0.00 -0.03 -0.04 0.89 0.52 1xahA1 GLU 81 H -0.11 0.61 -0.13 -0.55 8.60 8.43 1xahA1 GLU 81 HA -0.10 0.01 0.37 -0.75 4.29 3.82 1xahA1 GLU 81 HB2 -0.02 0.07 0.17 -0.04 2.09 2.26 1xahA1 GLU 81 HB3 -0.03 -0.04 -0.04 -0.04 1.99 1.84 1xahA1 GLU 81 HG2 -0.09 0.17 0.09 -0.04 2.34 2.47 1xahA1 GLU 81 HG3 -0.04 -0.08 -0.03 -0.04 2.34 2.15 1xahA1 TYR 82 H 0.08 0.65 -0.12 -0.55 8.29 8.36 1xahA1 TYR 82 HA 0.00 -0.01 0.38 -0.75 4.56 4.18 1xahA1 TYR 82 HB2 -0.01 -0.01 0.11 -0.04 3.06 3.11 1xahA1 TYR 82 HB3 -0.06 0.05 0.16 -0.04 2.98 3.09 1xahA1 TYR 82 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.93 1xahA1 TYR 82 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.79 1xahA1 ILE 83 H -0.06 0.60 -0.23 -0.55 8.25 8.01 1xahA1 ILE 83 HA -0.63 0.03 0.39 -0.75 4.18 3.21 1xahA1 ILE 83 HB -0.38 0.08 0.12 -0.04 1.89 1.68 1xahA1 ILE 83 HG12 -0.96 -0.04 -0.05 -0.04 1.49 0.39 1xahA1 ILE 83 HG13 -0.18 0.07 0.03 -0.04 1.21 1.10 1xahA1 ILE 83 HG23 -1.10 -0.02 -0.20 -0.04 0.93 -0.42 1xahA1 ILE 83 HD13 -0.38 -0.03 -0.11 -0.04 0.88 0.31 1xahA1 LEU 84 H -0.18 0.75 -0.09 -0.55 8.37 8.30 1xahA1 LEU 84 HA -0.14 -0.05 0.32 -0.75 4.35 3.73 1xahA1 LEU 84 HB2 -0.13 0.10 0.15 -0.04 1.64 1.73 1xahA1 LEU 84 HB3 -0.12 -0.07 -0.00 -0.04 1.64 1.41 1xahA1 LEU 84 HG -0.18 0.11 0.04 -0.04 1.64 1.57 1xahA1 LEU 84 HD13 -0.14 -0.04 -0.15 -0.04 0.93 0.56 1xahA1 LEU 84 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.68 1xahA1 SER 85 H -0.11 0.48 -0.40 -0.55 8.46 7.88 1xahA1 SER 85 HA -0.24 -0.03 0.39 -0.75 4.49 3.85 1xahA1 SER 85 HB2 -0.18 -0.11 0.09 -0.04 3.95 3.71 1xahA1 SER 85 HB3 -0.13 0.10 0.13 -0.04 3.93 3.99 1xahA1 HIS 86 H 0.10 0.46 -0.48 -0.55 8.41 7.94 1xahA1 HIS 86 HA -0.07 0.05 0.49 -0.75 4.63 4.34 1xahA1 HIS 86 HB2 0.09 0.19 0.06 -0.04 3.26 3.57 1xahA1 HIS 86 HB3 0.05 -0.04 0.11 -0.04 3.20 3.28 1xahA1 HIS 86 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1xahA1 HIS 86 HE1 -1.67 -0.07 -0.07 -0.04 7.75 5.90 1xahA1 HIS 87 H -0.35 0.24 -0.78 -0.55 8.41 6.98 1xahA1 HIS 87 HA 0.01 0.01 0.33 -0.75 4.63 4.23 1xahA1 HIS 87 HB2 0.03 0.02 -0.11 -0.04 3.26 3.16 1xahA1 HIS 87 HB3 0.02 -0.04 0.11 -0.04 3.20 3.25 1xahA1 HIS 87 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1xahA1 HIS 87 HE1 -0.02 -0.07 0.03 -0.04 7.75 7.65 1xahA1 VAL 88 H 0.04 0.06 -0.12 -0.55 8.24 7.67 1xahA1 VAL 88 HA 0.13 0.17 0.57 -0.75 4.13 4.25 1xahA1 VAL 88 HB 0.11 -0.05 0.05 -0.04 2.12 2.19 1xahA1 VAL 88 HG13 0.10 0.01 -0.19 -0.04 0.97 0.85 1xahA1 VAL 88 HG23 -0.04 -0.02 -0.21 -0.04 0.95 0.63 1xahA1 THR 89 H 0.09 0.16 0.14 -0.55 8.28 8.12 1xahA1 THR 89 HA 0.04 0.24 0.82 -0.75 4.39 4.74 1xahA1 THR 89 HB 0.06 -0.06 0.16 -0.04 4.32 4.43 1xahA1 THR 89 HG23 0.06 0.05 -0.13 -0.04 1.22 1.16 1xahA1 ARG 90 H 0.03 0.18 0.14 -0.55 8.46 8.25 1xahA1 ARG 90 HA -0.02 0.18 0.43 -0.75 4.34 4.17 1xahA1 ARG 90 HB2 0.02 -0.06 0.10 -0.04 1.90 1.91 1xahA1 ARG 90 HB3 -0.02 0.13 0.16 -0.04 1.80 2.03 1xahA1 ARG 90 HG2 -0.02 0.18 0.06 -0.04 1.67 1.85 1xahA1 ARG 90 HG3 -0.00 -0.12 0.08 -0.04 1.67 1.59 1xahA1 ARG 90 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 1xahA1 ARG 90 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 1xahA1 ASN 91 H 0.09 -0.04 -0.52 -0.55 8.53 7.50 1xahA1 ASN 91 HA 0.28 0.25 0.79 -0.75 4.76 5.32 1xahA1 ASN 91 HB2 0.16 -0.03 0.04 -0.04 2.88 3.01 1xahA1 ASN 91 HB3 0.16 -0.07 0.15 -0.04 2.79 3.00 1xahA1 ASN 91 HD21 0.17 0.34 0.04 -0.04 7.03 7.54 1xahA1 ASN 91 HD22 0.19 -0.20 0.13 -0.04 7.74 7.82 1xahA1 THR 92 H 0.07 0.30 -0.41 -0.55 8.28 7.70 1xahA1 THR 92 HA 0.13 0.19 0.90 -0.75 4.39 4.86 1xahA1 THR 92 HB 0.06 0.08 0.08 -0.04 4.32 4.50 1xahA1 THR 92 HG23 0.23 -0.00 -0.24 -0.04 1.22 1.17 1xahA1 ALA 93 H -0.06 0.50 0.32 -0.55 8.40 8.62 1xahA1 ALA 93 HA -0.14 0.38 1.09 -0.75 4.34 4.91 1xahA1 ALA 93 HB3 -1.00 -0.01 -0.14 -0.04 1.41 0.22 1xahA1 ILE 94 H 0.05 0.75 0.30 -0.55 8.25 8.80 1xahA1 ILE 94 HA 0.11 0.16 0.96 -0.75 4.18 4.65 1xahA1 ILE 94 HB 0.11 0.02 0.20 -0.04 1.89 2.17 1xahA1 ILE 94 HG12 -0.04 0.10 -0.18 -0.04 1.49 1.33 1xahA1 ILE 94 HG13 -0.16 -0.05 -0.09 -0.04 1.21 0.87 1xahA1 ILE 94 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 1xahA1 ILE 94 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.67 1xahA1 ILE 95 H 0.08 0.72 0.26 -0.55 8.25 8.75 1xahA1 ILE 95 HA -0.00 0.24 1.01 -0.75 4.18 4.67 1xahA1 ILE 95 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 1xahA1 ILE 95 HG12 0.01 -0.01 -0.14 -0.04 1.49 1.31 1xahA1 ILE 95 HG13 0.00 -0.07 -0.37 -0.04 1.21 0.74 1xahA1 ILE 95 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.62 1xahA1 ILE 95 HD13 0.09 0.01 -0.16 -0.04 0.88 0.78 1xahA1 ALA 96 H -0.01 0.84 0.34 -0.55 8.40 9.02 1xahA1 ALA 96 HA 0.05 0.23 0.88 -0.75 4.34 4.75 1xahA1 ALA 96 HB3 0.15 -0.04 -0.02 -0.04 1.41 1.46 1xahA1 VAL 97 H -0.04 0.69 0.25 -0.55 8.24 8.60 1xahA1 VAL 97 HA -0.11 0.32 0.90 -0.75 4.13 4.48 1xahA1 VAL 97 HB -0.14 -0.08 0.16 -0.04 2.12 2.03 1xahA1 VAL 97 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 1xahA1 VAL 97 HG23 -0.41 0.05 -0.17 -0.04 0.95 0.37 1xahA1 GLY 98 H -0.14 0.73 0.31 -0.55 8.43 8.79 1xahA1 GLY 98 HA2 -0.06 0.01 0.36 -0.51 4.01 3.81 1xahA1 GLY 98 HA3 -0.02 -0.00 0.72 -0.51 4.01 4.20 1xahA1 GLY 99 H -0.00 0.05 0.15 -0.55 8.43 8.07 1xahA1 GLY 99 HA2 -0.01 0.06 0.48 -0.51 4.01 4.02 1xahA1 GLY 99 HA3 0.00 -0.04 0.43 -0.51 4.01 3.89 1xahA1 GLY 100 H -0.00 0.10 0.13 -0.55 8.43 8.11 1xahA1 GLY 100 HA2 -0.02 0.25 0.45 -0.51 4.01 4.17 1xahA1 GLY 100 HA3 -0.03 0.11 0.27 -0.51 4.01 3.85 1xahA1 ALA 101 H -0.02 -0.05 -0.08 -0.55 8.40 7.70 1xahA1 ALA 101 HA -0.03 0.21 0.34 -0.75 4.34 4.11 1xahA1 ALA 101 HB3 -0.04 0.02 -0.17 -0.04 1.41 1.17 1xahA1 THR 102 H 0.00 -0.07 -0.36 -0.55 8.28 7.30 1xahA1 THR 102 HA 0.08 0.15 0.44 -0.75 4.39 4.31 1xahA1 THR 102 HB 0.05 0.15 -0.13 -0.04 4.32 4.36 1xahA1 THR 102 HG23 -0.02 -0.04 0.02 -0.04 1.22 1.14 1xahA1 GLY 103 H 0.03 0.24 -0.39 -0.55 8.43 7.77 1xahA1 GLY 103 HA2 0.14 0.05 0.24 -0.51 4.01 3.94 1xahA1 GLY 103 HA3 0.06 0.12 0.18 -0.51 4.01 3.86 1xahA1 ASP 104 H 0.02 0.39 -0.27 -0.55 8.40 7.99 1xahA1 ASP 104 HA -0.04 0.17 0.49 -0.75 4.63 4.50 1xahA1 ASP 104 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.71 1xahA1 ASP 104 HB3 -0.09 0.10 0.00 -0.04 2.70 2.68 1xahA1 PHE 105 H 0.14 0.29 -0.22 -0.55 8.34 8.00 1xahA1 PHE 105 HA -0.05 0.09 0.40 -0.75 4.62 4.31 1xahA1 PHE 105 HB2 -0.05 -0.02 -0.01 -0.04 3.15 3.03 1xahA1 PHE 105 HB3 -0.04 -0.01 0.14 -0.04 3.06 3.11 1xahA1 PHE 105 HD2 -0.02 -0.04 -0.11 -0.04 7.28 7.07 1xahA1 PHE 105 HE2 0.02 -0.04 -0.25 -0.04 7.38 7.07 1xahA1 PHE 105 HZ -0.01 0.17 -0.08 -0.04 7.32 7.35 1xahA1 ALA 106 H 0.16 0.72 0.01 -0.55 8.40 8.75 1xahA1 ALA 106 HA -0.28 -0.00 0.33 -0.75 4.34 3.64 1xahA1 ALA 106 HB3 0.10 0.00 -0.03 -0.04 1.41 1.44 1xahA1 GLY 107 H -0.13 0.44 -0.54 -0.55 8.43 7.65 1xahA1 GLY 107 HA2 -1.55 0.02 0.28 -0.51 4.01 2.25 1xahA1 GLY 107 HA3 -0.42 0.18 0.23 -0.51 4.01 3.48 1xahA1 PHE 108 H -0.20 0.41 -0.32 -0.55 8.34 7.67 1xahA1 PHE 108 HA -0.40 0.08 0.40 -0.75 4.62 3.94 1xahA1 PHE 108 HB2 -0.36 0.01 0.05 -0.04 3.15 2.81 1xahA1 PHE 108 HB3 -0.52 0.09 0.03 -0.04 3.06 2.61 1xahA1 PHE 108 HD2 -0.67 0.02 -0.16 -0.04 7.28 6.44 1xahA1 PHE 108 HE2 -0.72 0.03 -0.19 -0.04 7.38 6.46 1xahA1 PHE 108 HZ -0.34 0.01 -0.11 -0.04 7.32 6.83 1xahA1 VAL 109 H -0.45 0.44 -0.24 -0.55 8.24 7.44 1xahA1 VAL 109 HA -0.31 0.02 0.42 -0.75 4.13 3.50 1xahA1 VAL 109 HB -0.40 0.17 0.16 -0.04 2.12 2.01 1xahA1 VAL 109 HG13 -0.30 -0.01 -0.18 -0.04 0.97 0.44 1xahA1 VAL 109 HG23 -0.65 0.02 -0.06 -0.04 0.95 0.22 1xahA1 ALA 110 H -0.46 0.68 -0.05 -0.55 8.40 8.03 1xahA1 ALA 110 HA -0.28 -0.01 0.29 -0.75 4.34 3.58 1xahA1 ALA 110 HB3 -0.46 0.03 -0.03 -0.04 1.41 0.92 1xahA1 ALA 111 H -0.58 0.21 -0.62 -0.55 8.40 6.87 1xahA1 ALA 111 HA -1.73 0.13 0.46 -0.75 4.34 2.45 1xahA1 ALA 111 HB3 -0.50 0.00 -0.04 -0.04 1.41 0.83 1xahA1 THR 112 H -0.47 0.36 -0.29 -0.55 8.28 7.34 1xahA1 THR 112 HA -0.25 0.22 0.80 -0.75 4.39 4.40 1xahA1 THR 112 HB -0.25 -0.11 0.04 -0.04 4.32 3.95 1xahA1 THR 112 HG23 -0.45 -0.01 -0.12 -0.04 1.22 0.59 1xahA1 LEU 113 H -0.31 0.61 -0.08 -0.55 8.37 8.05 1xahA1 LEU 113 HA -0.21 -0.04 0.41 -0.75 4.35 3.76 1xahA1 LEU 113 HB2 -0.26 0.09 0.00 -0.04 1.64 1.44 1xahA1 LEU 113 HB3 -0.20 0.01 0.03 -0.04 1.64 1.43 1xahA1 LEU 113 HG -0.15 0.02 -0.30 -0.04 1.64 1.18 1xahA1 LEU 113 HD13 -0.22 -0.03 -0.05 -0.04 0.93 0.59 1xahA1 LEU 113 HD23 -0.21 -0.00 -0.17 -0.04 0.89 0.47 1xahA1 LEU 114 H -0.13 0.12 0.17 -0.55 8.37 7.99 1xahA1 LEU 114 HA -0.07 -0.02 0.28 -0.75 4.35 3.78 1xahA1 LEU 114 HB2 -0.07 0.25 -0.15 -0.04 1.64 1.63 1xahA1 LEU 114 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.64 1xahA1 LEU 114 HG -0.09 -0.07 -0.35 -0.04 1.64 1.10 1xahA1 LEU 114 HD13 -0.02 0.03 -0.43 -0.04 0.93 0.47 1xahA1 LEU 114 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1xahA1 ARG 115 H -0.12 0.33 -0.49 -0.55 8.46 7.63 1xahA1 ARG 115 HA -0.09 -0.01 0.20 -0.75 4.34 3.68 1xahA1 ARG 115 HB2 -0.04 0.30 0.15 -0.04 1.90 2.27 1xahA1 ARG 115 HB3 -0.03 -0.04 0.19 -0.04 1.80 1.88 1xahA1 ARG 115 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.54 1xahA1 ARG 115 HG3 -0.05 -0.09 -0.33 -0.04 1.67 1.17 1xahA1 ARG 115 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1xahA1 ARG 115 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1xahA1 GLY 116 H -0.14 0.39 -0.90 -0.55 8.43 7.24 1xahA1 GLY 116 HA2 -0.27 0.14 0.32 -0.51 4.01 3.69 1xahA1 GLY 116 HA3 0.04 0.10 0.92 -0.51 4.01 4.55 1xahA1 VAL 117 H -0.13 0.43 0.22 -0.55 8.24 8.21 1xahA1 VAL 117 HA -0.14 0.23 0.89 -0.75 4.13 4.36 1xahA1 VAL 117 HB -0.07 0.18 0.27 -0.04 2.12 2.46 1xahA1 VAL 117 HG13 -0.09 0.02 -0.12 -0.04 0.97 0.74 1xahA1 VAL 117 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.77 1xahA1 HIS 118 H -0.12 0.58 0.33 -0.55 8.41 8.65 1xahA1 HIS 118 HA 0.08 0.11 0.60 -0.75 4.63 4.66 1xahA1 HIS 118 HB2 -0.43 0.00 -0.09 -0.04 3.26 2.70 1xahA1 HIS 118 HB3 -0.21 -0.10 -0.03 -0.04 3.20 2.82 1xahA1 HIS 118 HD2 0.17 -0.08 -0.23 -0.04 6.97 6.78 1xahA1 HIS 118 HE1 0.15 -0.03 -0.01 -0.04 7.75 7.81 1xahA1 PHE 119 H 0.19 0.14 0.19 -0.55 8.34 8.32 1xahA1 PHE 119 HA -0.05 0.19 1.11 -0.75 4.62 5.12 1xahA1 PHE 119 HB2 0.10 0.14 -0.29 -0.04 3.15 3.05 1xahA1 PHE 119 HB3 0.04 -0.00 0.11 -0.04 3.06 3.17 1xahA1 PHE 119 HD2 -0.01 0.20 -0.03 -0.04 7.28 7.40 1xahA1 PHE 119 HE2 -0.04 -0.03 -0.15 -0.04 7.38 7.12 1xahA1 PHE 119 HZ -0.04 0.01 -0.04 -0.04 7.32 7.20 1xahA1 ILE 120 H -0.05 0.65 0.26 -0.55 8.25 8.56 1xahA1 ILE 120 HA -0.34 0.21 1.15 -0.75 4.18 4.45 1xahA1 ILE 120 HB -0.08 -0.08 0.09 -0.04 1.89 1.78 1xahA1 ILE 120 HG12 -0.19 0.05 -0.14 -0.04 1.49 1.16 1xahA1 ILE 120 HG13 -0.10 -0.09 -0.29 -0.04 1.21 0.69 1xahA1 ILE 120 HG23 -0.10 0.00 -0.22 -0.04 0.93 0.57 1xahA1 ILE 120 HD13 0.22 0.01 -0.14 -0.04 0.88 0.93 1xahA1 GLN 121 H -0.40 0.63 0.40 -0.55 8.47 8.55 1xahA1 GLN 121 HA -0.32 0.04 0.86 -0.75 4.36 4.19 1xahA1 GLN 121 HB2 -0.26 0.07 0.35 -0.04 2.15 2.27 1xahA1 GLN 121 HB3 -0.18 -0.08 0.07 -0.04 2.02 1.79 1xahA1 GLN 121 HG2 -1.07 -0.01 -0.06 -0.04 2.40 1.22 1xahA1 GLN 121 HG3 -0.30 0.17 0.09 -0.04 2.39 2.31 1xahA1 GLN 121 HE21 0.11 -0.12 -0.14 -0.04 6.97 6.78 1xahA1 GLN 121 HE22 0.08 0.15 -0.04 -0.04 7.69 7.84 1xahA1 VAL 122 H -0.09 0.60 0.26 -0.55 8.24 8.46 1xahA1 VAL 122 HA 0.06 0.36 0.96 -0.75 4.13 4.75 1xahA1 VAL 122 HB -0.04 0.04 0.05 -0.04 2.12 2.13 1xahA1 VAL 122 HG13 0.19 -0.02 0.01 -0.04 0.97 1.11 1xahA1 VAL 122 HG23 0.03 0.00 -0.30 -0.04 0.95 0.64 1xahA1 PRO 123 HA -0.11 0.24 0.67 -0.51 4.44 4.72 1xahA1 PRO 123 HB2 -0.45 -0.08 -0.11 -0.04 2.28 1.59 1xahA1 PRO 123 HB3 -0.23 0.04 0.05 -0.04 2.02 1.84 1xahA1 PRO 123 HG2 -0.25 -0.07 -0.03 -0.04 2.03 1.64 1xahA1 PRO 123 HG3 -0.37 0.10 -0.12 -0.04 2.03 1.59 1xahA1 PRO 123 HD2 0.02 0.38 -0.18 -0.04 3.68 3.85 1xahA1 PRO 123 HD3 -0.11 0.05 -0.31 -0.04 3.65 3.25 1xahA1 THR 124 H -0.10 0.18 0.13 -0.55 8.28 7.95 1xahA1 THR 124 HA -0.06 0.28 0.93 -0.75 4.39 4.79 1xahA1 THR 124 HB -0.42 0.04 0.09 -0.04 4.32 4.00 1xahA1 THR 124 HG23 -1.29 0.07 -0.12 -0.04 1.22 -0.17 1xahA1 THR 125 H 0.06 0.09 0.01 -0.55 8.28 7.89 1xahA1 THR 125 HA 0.12 0.38 0.91 -0.75 4.39 5.05 1xahA1 THR 125 HB 0.09 -0.03 0.14 -0.04 4.32 4.48 1xahA1 THR 125 HG23 0.05 0.02 -0.11 -0.04 1.22 1.15 1xahA1 ILE 126 H 0.14 0.24 0.13 -0.55 8.25 8.20 1xahA1 ILE 126 HA 0.27 0.19 0.39 -0.75 4.18 4.27 1xahA1 ILE 126 HB 0.11 -0.08 0.18 -0.04 1.89 2.06 1xahA1 ILE 126 HG12 0.10 0.05 -0.00 -0.04 1.49 1.60 1xahA1 ILE 126 HG13 0.11 -0.05 0.07 -0.04 1.21 1.30 1xahA1 ILE 126 HG23 0.08 0.05 -0.21 -0.04 0.93 0.81 1xahA1 ILE 126 HD13 0.05 0.04 0.04 -0.04 0.88 0.97 1xahA1 LEU 127 H 0.15 0.09 0.02 -0.55 8.37 8.08 1xahA1 LEU 127 HA 0.26 0.22 0.44 -0.75 4.35 4.52 1xahA1 LEU 127 HB2 0.14 -0.01 0.12 -0.04 1.64 1.84 1xahA1 LEU 127 HB3 0.11 -0.09 -0.01 -0.04 1.64 1.60 1xahA1 LEU 127 HG 0.18 0.13 0.13 -0.04 1.64 2.04 1xahA1 LEU 127 HD13 0.22 -0.01 -0.10 -0.04 0.93 0.99 1xahA1 LEU 127 HD23 0.14 -0.01 0.06 -0.04 0.89 1.04 1xahA1 ALA 128 H 0.12 0.18 -0.93 -0.55 8.40 7.22 1xahA1 ALA 128 HA -0.02 0.03 0.52 -0.75 4.34 4.11 1xahA1 ALA 128 HB3 -0.08 0.04 0.01 -0.04 1.41 1.35 1xahA1 HIS 129 H 0.32 0.56 -0.33 -0.55 8.41 8.42 1xahA1 HIS 129 HA -0.19 0.08 0.38 -0.75 4.63 4.15 1xahA1 HIS 129 HB2 0.35 0.02 0.03 -0.04 3.26 3.62 1xahA1 HIS 129 HB3 0.38 0.04 0.12 -0.04 3.20 3.69 1xahA1 HIS 129 HD2 0.24 0.05 -0.18 -0.04 6.97 7.03 1xahA1 HIS 129 HE1 0.03 -0.15 -0.29 -0.04 7.75 7.29 1xahA1 ASP 130 H -0.23 0.07 -0.37 -0.55 8.40 7.33 1xahA1 ASP 130 HA -0.21 0.19 0.54 -0.75 4.63 4.40 1xahA1 ASP 130 HB2 -0.38 -0.02 -0.00 -0.04 2.71 2.27 1xahA1 ASP 130 HB3 -0.10 0.04 0.17 -0.04 2.70 2.76 1xahA1 SER 131 H -0.05 0.13 0.07 -0.55 8.46 8.07 1xahA1 SER 131 HA -0.02 0.19 0.34 -0.75 4.49 4.25 1xahA1 SER 131 HB2 -0.03 0.09 0.01 -0.04 3.95 3.98 1xahA1 SER 131 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.90 1xahA1 SER 132 H -0.09 0.33 -0.24 -0.55 8.46 7.91 1xahA1 SER 132 HA -0.04 0.08 0.43 -0.75 4.49 4.20 1xahA1 SER 132 HB2 -0.11 -0.04 0.07 -0.04 3.95 3.82 1xahA1 SER 132 HB3 -0.14 -0.13 0.06 -0.04 3.93 3.68 1xahA1 VAL 133 H -0.01 0.29 -0.60 -0.55 8.24 7.37 1xahA1 VAL 133 HA 0.15 0.12 0.87 -0.75 4.13 4.52 1xahA1 VAL 133 HB 0.02 0.12 0.07 -0.04 2.12 2.29 1xahA1 VAL 133 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.85 1xahA1 VAL 133 HG23 0.06 -0.02 -0.13 -0.04 0.95 0.81 1xahA1 GLY 134 H 0.29 0.15 0.09 -0.55 8.43 8.41 1xahA1 GLY 134 HA2 0.20 -0.00 0.30 -0.51 4.01 4.00 1xahA1 GLY 134 HA3 0.12 0.23 0.89 -0.51 4.01 4.74 1xahA1 GLY 135 H 0.08 0.17 -0.21 -0.55 8.43 7.93 1xahA1 GLY 135 HA2 0.07 0.28 0.16 -0.51 4.01 4.01 1xahA1 GLY 135 HA3 0.14 0.03 0.25 -0.51 4.01 3.93 1xahA1 LYS 136 H 0.00 0.09 -0.46 -0.55 8.42 7.49 1xahA1 LYS 136 HA -0.43 0.18 0.59 -0.75 4.32 3.90 1xahA1 LYS 136 HB2 -0.10 -0.03 0.04 -0.04 1.87 1.75 1xahA1 LYS 136 HB3 -0.21 -0.04 -0.10 -0.04 1.79 1.40 1xahA1 LYS 136 HG2 -0.74 0.04 -0.05 -0.04 1.46 0.66 1xahA1 LYS 136 HG3 -0.15 0.07 -0.05 -0.04 1.46 1.29 1xahA1 LYS 136 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 1xahA1 LYS 136 HD3 -0.12 -0.05 -0.09 -0.04 1.68 1.37 1xahA1 LYS 136 HE2 -0.12 0.03 -0.11 -0.04 2.99 2.76 1xahA1 LYS 136 HE3 0.14 0.02 -0.09 -0.04 2.99 3.02 1xahA1 VAL 137 H -0.27 0.65 0.43 -0.55 8.24 8.50 1xahA1 VAL 137 HA -0.13 0.03 0.76 -0.75 4.13 4.05 1xahA1 VAL 137 HB -0.14 0.03 0.00 -0.04 2.12 1.97 1xahA1 VAL 137 HG13 -0.03 0.05 -0.36 -0.04 0.97 0.59 1xahA1 VAL 137 HG23 -0.11 0.06 -0.29 -0.04 0.95 0.57 1xahA1 GLY 138 H -0.20 0.42 0.16 -0.55 8.43 8.26 1xahA1 GLY 138 HA2 -1.06 -0.04 0.32 -0.51 4.01 2.72 1xahA1 GLY 138 HA3 -0.53 0.26 0.93 -0.51 4.01 4.15 1xahA1 ILE 139 H -0.53 0.69 0.27 -0.55 8.25 8.13 1xahA1 ILE 139 HA -0.10 0.11 0.87 -0.75 4.18 4.31 1xahA1 ILE 139 HB -0.02 0.01 -0.21 -0.04 1.89 1.63 1xahA1 ILE 139 HG12 -0.48 0.00 -0.12 -0.04 1.49 0.85 1xahA1 ILE 139 HG13 -0.17 0.05 -0.32 -0.04 1.21 0.72 1xahA1 ILE 139 HG23 0.07 -0.01 -0.28 -0.04 0.93 0.67 1xahA1 ILE 139 HD13 -0.31 -0.03 -0.21 -0.04 0.88 0.28 1xahA1 ASN 140 H -0.03 0.62 0.27 -0.55 8.53 8.83 1xahA1 ASN 140 HA -0.09 -0.03 0.88 -0.75 4.76 4.77 1xahA1 ASN 140 HB2 0.02 0.07 0.09 -0.04 2.88 3.02 1xahA1 ASN 140 HB3 0.02 0.19 0.14 -0.04 2.79 3.09 1xahA1 ASN 140 HD21 -0.01 -0.12 0.05 -0.04 7.03 6.91 1xahA1 ASN 140 HD22 0.01 0.11 0.04 -0.04 7.74 7.86 1xahA1 SER 141 H -0.03 0.67 0.32 -0.55 8.46 8.88 1xahA1 SER 141 HA 0.08 0.15 0.91 -0.75 4.49 4.89 1xahA1 SER 141 HB2 0.05 0.04 0.11 -0.04 3.95 4.11 1xahA1 SER 141 HB3 0.01 0.05 -0.07 -0.04 3.93 3.87 1xahA1 LYS 142 H 0.03 0.15 0.15 -0.55 8.42 8.20 1xahA1 LYS 142 HA 0.05 0.09 0.33 -0.75 4.32 4.04 1xahA1 LYS 142 HB2 0.01 -0.00 0.07 -0.04 1.87 1.90 1xahA1 LYS 142 HB3 0.01 0.07 0.09 -0.04 1.79 1.93 1xahA1 LYS 142 HG2 0.02 0.01 0.06 -0.04 1.46 1.50 1xahA1 LYS 142 HG3 0.01 -0.06 0.11 -0.04 1.46 1.48 1xahA1 LYS 142 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 1xahA1 LYS 142 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1xahA1 LYS 142 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1xahA1 LYS 142 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.91 1xahA1 GLN 143 H 0.00 -0.14 -0.62 -0.55 8.47 7.17 1xahA1 GLN 143 HA 0.00 0.12 0.52 -0.75 4.36 4.25 1xahA1 GLN 143 HB2 -0.03 -0.10 0.06 -0.04 2.15 2.04 1xahA1 GLN 143 HB3 -0.04 0.06 -0.07 -0.04 2.02 1.92 1xahA1 GLN 143 HG2 -0.01 -0.05 -0.05 -0.04 2.40 2.25 1xahA1 GLN 143 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 1xahA1 GLN 143 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1xahA1 GLN 143 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.59 1xahA1 GLY 144 H -0.08 -0.01 0.04 -0.55 8.43 7.84 1xahA1 GLY 144 HA2 -0.50 0.17 0.51 -0.51 4.01 3.69 1xahA1 GLY 144 HA3 -0.32 0.04 0.30 -0.51 4.01 3.51 1xahA1 LYS 145 H -0.63 0.16 0.11 -0.55 8.42 7.50 1xahA1 LYS 145 HA -0.20 0.03 0.54 -0.75 4.32 3.93 1xahA1 LYS 145 HB2 -0.52 0.04 0.09 -0.04 1.87 1.43 1xahA1 LYS 145 HB3 -0.36 0.03 -0.06 -0.04 1.79 1.36 1xahA1 LYS 145 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1xahA1 LYS 145 HG3 -0.46 0.07 0.04 -0.04 1.46 1.08 1xahA1 LYS 145 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 1xahA1 LYS 145 HD3 -0.21 0.03 0.01 -0.04 1.68 1.47 1xahA1 LYS 145 HE2 -0.22 0.07 -0.06 -0.04 2.99 2.74 1xahA1 LYS 145 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.82 1xahA1 ASN 146 H -0.16 0.04 0.05 -0.55 8.53 7.92 1xahA1 ASN 146 HA -0.18 0.33 0.23 -0.75 4.76 4.38 1xahA1 ASN 146 HB2 -0.16 0.06 0.00 -0.04 2.88 2.74 1xahA1 ASN 146 HB3 -0.19 0.08 -0.09 -0.04 2.79 2.55 1xahA1 ASN 146 HD21 -0.14 -0.06 -0.12 -0.04 7.03 6.66 1xahA1 ASN 146 HD22 -0.16 0.09 -0.19 -0.04 7.74 7.43 1xahA1 LEU 147 H -0.14 -0.01 -0.06 -0.55 8.37 7.62 1xahA1 LEU 147 HA -0.11 0.20 0.72 -0.75 4.35 4.40 1xahA1 LEU 147 HB2 -0.10 -0.08 -0.07 -0.04 1.64 1.35 1xahA1 LEU 147 HB3 -0.06 -0.05 -0.09 -0.04 1.64 1.40 1xahA1 LEU 147 HG -0.06 -0.00 0.01 -0.04 1.64 1.54 1xahA1 LEU 147 HD13 -0.11 0.09 -0.08 -0.04 0.93 0.79 1xahA1 LEU 147 HD23 -0.09 -0.05 -0.08 -0.04 0.89 0.63 1xahA1 ILE 148 H -0.20 0.30 0.03 -0.55 8.25 7.83 1xahA1 ILE 148 HA -0.18 0.20 0.84 -0.75 4.18 4.28 1xahA1 ILE 148 HB -0.23 -0.06 -0.07 -0.04 1.89 1.49 1xahA1 ILE 148 HG12 0.04 0.06 -0.08 -0.04 1.49 1.47 1xahA1 ILE 148 HG13 -0.04 -0.00 -0.62 -0.04 1.21 0.50 1xahA1 ILE 148 HG23 -0.30 0.01 -0.13 -0.04 0.93 0.46 1xahA1 ILE 148 HD13 0.15 -0.02 -0.17 -0.04 0.88 0.80 1xahA1 GLY 149 H -0.35 0.32 0.15 -0.55 8.43 8.00 1xahA1 GLY 149 HA2 -1.53 -0.07 0.32 -0.51 4.01 2.22 1xahA1 GLY 149 HA3 -0.59 0.27 0.63 -0.51 4.01 3.81 1xahA1 ALA 150 H -0.35 0.57 0.23 -0.55 8.40 8.30 1xahA1 ALA 150 HA -0.05 0.09 0.57 -0.75 4.34 4.19 1xahA1 ALA 150 HB3 0.06 0.04 -0.14 -0.04 1.41 1.33 1xahA1 PHE 151 H 0.22 0.20 0.14 -0.55 8.34 8.35 1xahA1 PHE 151 HA 0.02 0.22 0.68 -0.75 4.62 4.79 1xahA1 PHE 151 HB2 0.00 -0.04 0.13 -0.04 3.15 3.20 1xahA1 PHE 151 HB3 0.00 0.03 -0.05 -0.04 3.06 2.99 1xahA1 PHE 151 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.21 1xahA1 PHE 151 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 1xahA1 PHE 151 HZ -0.02 -0.03 -0.17 -0.04 7.32 7.06 1xahA1 TYR 152 H 0.15 0.64 0.13 -0.55 8.29 8.66 1xahA1 TYR 152 HA 0.02 0.05 0.64 -0.75 4.56 4.51 1xahA1 TYR 152 HB2 -0.03 -0.04 -0.48 -0.04 3.06 2.46 1xahA1 TYR 152 HB3 -0.07 -0.02 -0.07 -0.04 2.98 2.78 1xahA1 TYR 152 HD2 -0.05 -0.04 -0.11 -0.04 7.15 6.90 1xahA1 TYR 152 HE2 -0.04 0.03 -0.06 -0.04 6.85 6.74 1xahA1 ARG 153 H -0.23 0.13 0.06 -0.55 8.46 7.87 1xahA1 ARG 153 HA -0.18 -0.01 0.46 -0.75 4.34 3.86 1xahA1 ARG 153 HB2 -0.16 0.02 0.08 -0.04 1.90 1.80 1xahA1 ARG 153 HB3 -0.07 0.08 -0.00 -0.04 1.80 1.77 1xahA1 ARG 153 HG2 0.08 -0.07 -0.04 -0.04 1.67 1.60 1xahA1 ARG 153 HG3 -0.10 -0.07 0.03 -0.04 1.67 1.50 1xahA1 ARG 153 HD2 -0.08 0.08 0.09 -0.04 3.22 3.27 1xahA1 ARG 153 HD3 0.12 -0.02 0.08 -0.04 3.22 3.36 1xahA1 PRO 154 HA 0.07 0.09 0.54 -0.51 4.44 4.63 1xahA1 PRO 154 HB2 -0.46 0.03 0.15 -0.04 2.28 1.97 1xahA1 PRO 154 HB3 -0.55 -0.02 0.08 -0.04 2.02 1.49 1xahA1 PRO 154 HG2 -1.00 -0.03 -0.10 -0.04 2.03 0.86 1xahA1 PRO 154 HG3 -0.43 0.11 0.05 -0.04 2.03 1.73 1xahA1 PRO 154 HD2 -1.04 -0.03 0.20 -0.04 3.68 2.76 1xahA1 PRO 154 HD3 -0.21 0.18 0.21 -0.04 3.65 3.79 1xahA1 THR 155 H -0.09 0.69 0.44 -0.55 8.28 8.78 1xahA1 THR 155 HA 0.05 0.13 0.57 -0.75 4.39 4.38 1xahA1 THR 155 HB -0.01 -0.02 0.05 -0.04 4.32 4.29 1xahA1 THR 155 HG23 0.17 -0.00 -0.03 -0.04 1.22 1.32 1xahA1 ALA 156 H -0.22 0.25 0.16 -0.55 8.40 8.05 1xahA1 ALA 156 HA 0.06 0.19 0.49 -0.75 4.34 4.32 1xahA1 ALA 156 HB3 -0.19 0.02 -0.08 -0.04 1.41 1.11 1xahA1 VAL 157 H 0.06 0.66 0.27 -0.55 8.24 8.68 1xahA1 VAL 157 HA -0.07 0.14 1.04 -0.75 4.13 4.49 1xahA1 VAL 157 HB 0.09 -0.07 0.22 -0.04 2.12 2.31 1xahA1 VAL 157 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1xahA1 VAL 157 HG23 0.07 0.03 -0.08 -0.04 0.95 0.93 1xahA1 ILE 158 H 0.05 0.90 0.25 -0.55 8.25 8.90 1xahA1 ILE 158 HA 0.32 0.11 0.99 -0.75 4.18 4.85 1xahA1 ILE 158 HB 0.17 0.03 0.13 -0.04 1.89 2.17 1xahA1 ILE 158 HG12 0.37 0.02 -0.20 -0.04 1.49 1.63 1xahA1 ILE 158 HG13 0.12 -0.03 -0.39 -0.04 1.21 0.86 1xahA1 ILE 158 HG23 0.28 -0.06 -0.23 -0.04 0.93 0.88 1xahA1 ILE 158 HD13 0.19 -0.01 -0.30 -0.04 0.88 0.72 1xahA1 TYR 159 H 0.34 0.64 0.10 -0.55 8.29 8.82 1xahA1 TYR 159 HA 0.14 0.16 0.75 -0.75 4.56 4.86 1xahA1 TYR 159 HB2 0.11 0.02 -0.10 -0.04 3.06 3.04 1xahA1 TYR 159 HB3 0.12 -0.01 0.17 -0.04 2.98 3.22 1xahA1 TYR 159 HD2 0.13 0.11 -0.09 -0.04 7.15 7.25 1xahA1 TYR 159 HE2 0.15 -0.04 -0.25 -0.04 6.85 6.67 1xahA1 ASP 160 H 0.43 0.36 0.13 -0.55 8.40 8.77 1xahA1 ASP 160 HA 0.02 0.41 1.00 -0.75 4.63 5.30 1xahA1 ASP 160 HB2 0.07 0.04 0.01 -0.04 2.71 2.79 1xahA1 ASP 160 HB3 -0.01 0.14 0.21 -0.04 2.70 3.00 1xahA1 LEU 161 H -0.26 0.38 -0.08 -0.55 8.37 7.87 1xahA1 LEU 161 HA -0.28 0.10 0.24 -0.75 4.35 3.65 1xahA1 LEU 161 HB2 -1.46 -0.03 -0.07 -0.04 1.64 0.04 1xahA1 LEU 161 HB3 -0.58 0.03 0.04 -0.04 1.64 1.08 1xahA1 LEU 161 HG -0.33 0.07 -0.12 -0.04 1.64 1.21 1xahA1 LEU 161 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.72 1xahA1 LEU 161 HD23 -0.47 0.01 -0.13 -0.04 0.89 0.26 1xahA1 ASP 162 H -0.21 -0.03 -0.36 -0.55 8.40 7.25 1xahA1 ASP 162 HA 0.04 0.15 0.52 -0.75 4.63 4.58 1xahA1 ASP 162 HB2 -0.21 -0.01 0.03 -0.04 2.71 2.48 1xahA1 ASP 162 HB3 -0.04 0.11 0.07 -0.04 2.70 2.79 1xahA1 PHE 163 H -0.05 0.43 -0.14 -0.55 8.34 8.03 1xahA1 PHE 163 HA -0.23 0.07 0.42 -0.75 4.62 4.13 1xahA1 PHE 163 HB2 -0.05 0.18 0.16 -0.04 3.15 3.40 1xahA1 PHE 163 HB3 -0.10 0.03 0.05 -0.04 3.06 3.00 1xahA1 PHE 163 HD2 -0.96 0.05 0.11 -0.04 7.28 6.44 1xahA1 PHE 163 HE2 -0.39 0.03 -0.02 -0.04 7.38 6.96 1xahA1 PHE 163 HZ 0.29 0.06 -0.05 -0.04 7.32 7.59 1xahA1 LEU 164 H 0.10 0.20 -0.46 -0.55 8.37 7.66 1xahA1 LEU 164 HA 0.13 0.04 0.38 -0.75 4.35 4.15 1xahA1 LEU 164 HB2 0.05 0.20 0.03 -0.04 1.64 1.89 1xahA1 LEU 164 HB3 0.08 -0.05 0.01 -0.04 1.64 1.65 1xahA1 LEU 164 HG 0.00 0.00 -0.07 -0.04 1.64 1.53 1xahA1 LEU 164 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.79 1xahA1 LEU 164 HD23 0.19 0.01 -0.43 -0.04 0.89 0.62 1xahA1 LYS 165 H 0.11 0.29 -0.36 -0.55 8.42 7.91 1xahA1 LYS 165 HA 0.09 0.06 0.33 -0.75 4.32 4.05 1xahA1 LYS 165 HB2 0.12 0.13 0.09 -0.04 1.87 2.17 1xahA1 LYS 165 HB3 0.09 -0.00 0.05 -0.04 1.79 1.89 1xahA1 LYS 165 HG2 0.10 0.01 0.07 -0.04 1.46 1.59 1xahA1 LYS 165 HG3 0.11 -0.05 0.12 -0.04 1.46 1.60 1xahA1 LYS 165 HD2 0.08 0.01 0.08 -0.04 1.69 1.83 1xahA1 LYS 165 HD3 0.08 0.01 0.04 -0.04 1.68 1.77 1xahA1 LYS 165 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 1xahA1 LYS 165 HE3 0.07 0.02 0.03 -0.04 2.99 3.07 1xahA1 THR 166 H 0.13 0.25 -0.43 -0.55 8.28 7.67 1xahA1 THR 166 HA 0.05 0.21 0.75 -0.75 4.39 4.64 1xahA1 THR 166 HB -0.53 -0.07 0.17 -0.04 4.32 3.85 1xahA1 THR 166 HG23 0.10 0.00 -0.04 -0.04 1.22 1.24 1xahA1 LEU 167 H 0.06 0.52 -0.23 -0.55 8.37 8.17 1xahA1 LEU 167 HA 0.01 0.03 0.65 -0.75 4.35 4.28 1xahA1 LEU 167 HB2 0.07 0.16 0.18 -0.04 1.64 2.01 1xahA1 LEU 167 HB3 0.06 -0.12 0.00 -0.04 1.64 1.54 1xahA1 LEU 167 HG 0.08 0.14 0.12 -0.04 1.64 1.94 1xahA1 LEU 167 HD13 0.09 -0.04 0.06 -0.04 0.93 1.00 1xahA1 LEU 167 HD23 0.06 -0.02 0.04 -0.04 0.89 0.92 1xahA1 PRO 168 HA 0.09 0.19 0.45 -0.51 4.44 4.67 1xahA1 PRO 168 HB2 0.07 -0.24 0.09 -0.04 2.28 2.16 1xahA1 PRO 168 HB3 0.08 0.09 0.20 -0.04 2.02 2.35 1xahA1 PRO 168 HG2 0.08 -0.00 0.13 -0.04 2.03 2.20 1xahA1 PRO 168 HG3 0.10 0.18 0.15 -0.04 2.03 2.41 1xahA1 PRO 168 HD2 0.06 -0.10 0.25 -0.04 3.68 3.85 1xahA1 PRO 168 HD3 0.04 0.37 0.38 -0.04 3.65 4.40 1xahA1 PHE 169 H 0.20 0.22 0.23 -0.55 8.34 8.44 1xahA1 PHE 169 HA -0.03 0.18 0.51 -0.75 4.62 4.53 1xahA1 PHE 169 HB2 -0.03 0.09 0.20 -0.04 3.15 3.37 1xahA1 PHE 169 HB3 -0.03 -0.01 0.13 -0.04 3.06 3.12 1xahA1 PHE 169 HD2 -0.08 0.02 0.05 -0.04 7.28 7.24 1xahA1 PHE 169 HE2 -0.19 0.04 0.04 -0.04 7.38 7.23 1xahA1 PHE 169 HZ -0.26 0.34 0.16 -0.04 7.32 7.53 1xahA1 LYS 170 H 0.09 0.11 -0.09 -0.55 8.42 7.98 1xahA1 LYS 170 HA -0.00 0.14 0.39 -0.75 4.32 4.10 1xahA1 LYS 170 HB2 0.05 0.07 0.14 -0.04 1.87 2.09 1xahA1 LYS 170 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 1xahA1 LYS 170 HG2 -0.08 -0.09 -0.01 -0.04 1.46 1.24 1xahA1 LYS 170 HG3 -0.04 0.09 0.09 -0.04 1.46 1.55 1xahA1 LYS 170 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 1xahA1 LYS 170 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.56 1xahA1 LYS 170 HE2 -0.02 0.02 0.03 -0.04 2.99 2.97 1xahA1 LYS 170 HE3 -0.11 -0.05 0.05 -0.04 2.99 2.83 1xahA1 GLN 171 H 0.02 0.24 -0.42 -0.55 8.47 7.77 1xahA1 GLN 171 HA 0.05 0.00 0.61 -0.75 4.36 4.27 1xahA1 GLN 171 HB2 0.05 0.22 0.04 -0.04 2.15 2.42 1xahA1 GLN 171 HB3 0.06 -0.13 0.09 -0.04 2.02 2.00 1xahA1 GLN 171 HG2 0.05 0.02 0.04 -0.04 2.40 2.47 1xahA1 GLN 171 HG3 0.07 0.03 0.07 -0.04 2.39 2.51 1xahA1 GLN 171 HE21 0.03 0.00 -0.01 -0.04 6.97 6.94 1xahA1 GLN 171 HE22 0.05 0.07 -0.02 -0.04 7.69 7.74 1xahA1 ILE 172 H -0.06 0.39 -0.23 -0.55 8.25 7.80 1xahA1 ILE 172 HA -0.01 -0.04 0.50 -0.75 4.18 3.88 1xahA1 ILE 172 HB -0.20 0.08 0.23 -0.04 1.89 1.96 1xahA1 ILE 172 HG12 0.05 -0.13 0.02 -0.04 1.49 1.39 1xahA1 ILE 172 HG13 0.06 0.28 -0.03 -0.04 1.21 1.48 1xahA1 ILE 172 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.67 1xahA1 ILE 172 HD13 0.15 0.02 0.00 -0.04 0.88 1.02 1xahA1 LEU 173 H -0.54 0.81 0.02 -0.55 8.37 8.11 1xahA1 LEU 173 HA -0.46 0.08 0.28 -0.75 4.35 3.49 1xahA1 LEU 173 HB2 -0.32 0.02 0.11 -0.04 1.64 1.41 1xahA1 LEU 173 HB3 -0.83 -0.03 -0.11 -0.04 1.64 0.63 1xahA1 LEU 173 HG -1.84 0.04 0.00 -0.04 1.64 -0.19 1xahA1 LEU 173 HD13 -0.49 0.00 -0.09 -0.04 0.93 0.32 1xahA1 LEU 173 HD23 -1.37 0.05 -0.18 -0.04 0.89 -0.66 1xahA1 SER 174 H 0.09 0.43 -0.28 -0.55 8.46 8.15 1xahA1 SER 174 HA 0.27 -0.06 0.30 -0.75 4.49 4.24 1xahA1 SER 174 HB2 0.21 0.16 0.18 -0.04 3.95 4.46 1xahA1 SER 174 HB3 0.12 0.08 0.19 -0.04 3.93 4.28 1xahA1 GLY 175 H 0.08 0.65 -0.16 -0.55 8.43 8.45 1xahA1 GLY 175 HA2 0.14 -0.08 0.52 -0.51 4.01 4.08 1xahA1 GLY 175 HA3 0.11 -0.09 0.37 -0.51 4.01 3.90 1xahA1 TYR 176 H 0.13 0.75 -0.11 -0.55 8.29 8.52 1xahA1 TYR 176 HA -0.02 -0.04 0.34 -0.75 4.56 4.10 1xahA1 TYR 176 HB2 -0.16 0.06 0.05 -0.04 3.06 2.96 1xahA1 TYR 176 HB3 -0.03 0.16 0.09 -0.04 2.98 3.16 1xahA1 TYR 176 HD2 -0.14 -0.01 -0.09 -0.04 7.15 6.87 1xahA1 TYR 176 HE2 -0.15 0.03 -0.08 -0.04 6.85 6.60 1xahA1 ALA 177 H 0.13 0.39 -0.34 -0.55 8.40 8.03 1xahA1 ALA 177 HA -0.03 0.05 0.31 -0.75 4.34 3.92 1xahA1 ALA 177 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1xahA1 GLU 178 H 0.05 0.35 -0.26 -0.55 8.60 8.20 1xahA1 GLU 178 HA -0.06 0.11 0.58 -0.75 4.29 4.16 1xahA1 GLU 178 HB2 0.23 0.07 0.12 -0.04 2.09 2.47 1xahA1 GLU 178 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 1xahA1 GLU 178 HG2 0.11 -0.02 0.07 -0.04 2.34 2.46 1xahA1 GLU 178 HG3 0.15 -0.05 0.09 -0.04 2.34 2.49 1xahA1 VAL 179 H -0.02 0.32 -0.06 -0.55 8.24 7.93 1xahA1 VAL 179 HA 0.07 0.06 0.44 -0.75 4.13 3.95 1xahA1 VAL 179 HB -0.26 0.12 0.13 -0.04 2.12 2.08 1xahA1 VAL 179 HG13 0.11 0.02 -0.15 -0.04 0.97 0.91 1xahA1 VAL 179 HG23 -0.19 0.02 -0.05 -0.04 0.95 0.68 1xahA1 TYR 180 H -0.20 0.69 -0.17 -0.55 8.29 8.07 1xahA1 TYR 180 HA -0.08 0.03 0.40 -0.75 4.56 4.17 1xahA1 TYR 180 HB2 -0.69 0.02 -0.02 -0.04 3.06 2.34 1xahA1 TYR 180 HB3 -0.20 0.10 0.02 -0.04 2.98 2.86 1xahA1 TYR 180 HD2 0.12 0.02 -0.11 -0.04 7.15 7.14 1xahA1 TYR 180 HE2 0.26 0.02 -0.07 -0.04 6.85 7.02 1xahA1 LYS 181 H -0.03 0.32 -0.23 -0.55 8.42 7.93 1xahA1 LYS 181 HA -0.07 0.02 0.45 -0.75 4.32 3.96 1xahA1 LYS 181 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 1xahA1 LYS 181 HB3 -0.13 0.04 0.18 -0.04 1.79 1.85 1xahA1 LYS 181 HG2 0.03 -0.07 -0.13 -0.04 1.46 1.24 1xahA1 LYS 181 HG3 0.00 -0.02 0.01 -0.04 1.46 1.40 1xahA1 LYS 181 HD2 0.05 0.09 0.04 -0.04 1.69 1.82 1xahA1 LYS 181 HD3 0.19 -0.04 0.01 -0.04 1.68 1.81 1xahA1 LYS 181 HE2 -0.24 -0.02 0.05 -0.04 2.99 2.74 1xahA1 LYS 181 HE3 0.09 -0.06 -0.03 -0.04 2.99 2.94 1xahA1 HIS 182 H -0.04 0.53 -0.19 -0.55 8.41 8.17 1xahA1 HIS 182 HA 0.06 0.02 0.39 -0.75 4.63 4.35 1xahA1 HIS 182 HB2 0.15 0.14 0.17 -0.04 3.26 3.69 1xahA1 HIS 182 HB3 0.12 -0.02 0.04 -0.04 3.20 3.29 1xahA1 HIS 182 HD2 0.06 -0.04 -0.06 -0.04 6.97 6.88 1xahA1 HIS 182 HE1 -0.19 -0.06 -0.09 -0.04 7.75 7.38 1xahA1 ALA 183 H 0.10 0.38 -0.30 -0.55 8.40 8.04 1xahA1 ALA 183 HA 0.12 0.02 0.33 -0.75 4.34 4.05 1xahA1 ALA 183 HB3 0.06 0.05 -0.03 -0.04 1.41 1.44 1xahA1 LEU 184 H -0.13 0.62 -0.20 -0.55 8.37 8.11 1xahA1 LEU 184 HA 0.17 -0.04 0.33 -0.75 4.35 4.05 1xahA1 LEU 184 HB2 -0.10 0.21 0.21 -0.04 1.64 1.92 1xahA1 LEU 184 HB3 -0.05 -0.09 -0.04 -0.04 1.64 1.42 1xahA1 LEU 184 HG -0.73 0.20 0.05 -0.04 1.64 1.12 1xahA1 LEU 184 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.71 1xahA1 LEU 184 HD23 0.16 -0.03 -0.03 -0.04 0.89 0.95 1xahA1 LEU 185 H 0.05 0.64 -0.17 -0.55 8.37 8.35 1xahA1 LEU 185 HA 0.02 -0.05 0.41 -0.75 4.35 3.98 1xahA1 LEU 185 HB2 0.12 0.07 0.08 -0.04 1.64 1.87 1xahA1 LEU 185 HB3 0.08 -0.05 -0.01 -0.04 1.64 1.61 1xahA1 LEU 185 HG 0.03 0.11 0.00 -0.04 1.64 1.75 1xahA1 LEU 185 HD13 0.14 0.01 -0.17 -0.04 0.93 0.87 1xahA1 LEU 185 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.73 1xahA1 ASN 186 H 0.09 0.47 -0.35 -0.55 8.53 8.19 1xahA1 ASN 186 HA 0.05 0.03 0.50 -0.75 4.76 4.58 1xahA1 ASN 186 HB2 0.08 0.18 0.12 -0.04 2.88 3.22 1xahA1 ASN 186 HB3 0.08 -0.02 0.08 -0.04 2.79 2.89 1xahA1 ASN 186 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 1xahA1 ASN 186 HD22 0.04 -0.04 0.12 -0.04 7.74 7.82 1xahA1 GLY 187 H 0.14 0.43 -0.42 -0.55 8.43 8.03 1xahA1 GLY 187 HA2 0.16 -0.02 0.27 -0.51 4.01 3.92 1xahA1 GLY 187 HA3 0.04 0.18 0.98 -0.51 4.01 4.69 1xahA1 GLU 188 H -0.13 0.22 0.15 -0.55 8.60 8.30 1xahA1 GLU 188 HA -1.63 0.11 0.47 -0.75 4.29 2.48 1xahA1 GLU 188 HB2 -0.68 0.02 0.17 -0.04 2.09 1.56 1xahA1 GLU 188 HB3 -0.29 0.03 0.11 -0.04 1.99 1.81 1xahA1 GLU 188 HG2 -0.39 -0.02 -0.12 -0.04 2.34 1.78 1xahA1 GLU 188 HG3 -0.94 -0.00 0.08 -0.04 2.34 1.44 1xahA1 SER 189 H -0.13 0.15 -0.11 -0.55 8.46 7.81 1xahA1 SER 189 HA -0.09 0.11 0.47 -0.75 4.49 4.22 1xahA1 SER 189 HB2 -0.05 0.03 0.07 -0.04 3.95 3.95 1xahA1 SER 189 HB3 -0.04 0.04 0.02 -0.04 3.93 3.91 1xahA1 ALA 190 H -0.04 0.18 -0.40 -0.55 8.40 7.60 1xahA1 ALA 190 HA 0.07 0.12 0.59 -0.75 4.34 4.35 1xahA1 ALA 190 HB3 0.07 0.07 -0.04 -0.04 1.41 1.47 1xahA1 THR 191 H -0.07 0.38 -0.25 -0.55 8.28 7.79 1xahA1 THR 191 HA 0.08 0.05 0.39 -0.75 4.39 4.15 1xahA1 THR 191 HB -0.16 0.04 0.11 -0.04 4.32 4.26 1xahA1 THR 191 HG23 0.26 -0.01 -0.14 -0.04 1.22 1.28 1xahA1 GLN 192 H -0.09 0.54 -0.06 -0.55 8.47 8.32 1xahA1 GLN 192 HA 0.00 0.06 0.44 -0.75 4.36 4.11 1xahA1 GLN 192 HB2 -0.06 0.05 0.06 -0.04 2.15 2.16 1xahA1 GLN 192 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 1xahA1 GLN 192 HG2 -0.09 -0.04 0.01 -0.04 2.40 2.24 1xahA1 GLN 192 HG3 -0.19 0.25 0.14 -0.04 2.39 2.54 1xahA1 GLN 192 HE21 -0.09 0.00 -0.01 -0.04 6.97 6.83 1xahA1 GLN 192 HE22 -0.12 -0.02 -0.00 -0.04 7.69 7.51 1xahA1 ASP 193 H 0.04 0.17 -0.64 -0.55 8.40 7.42 1xahA1 ASP 193 HA 0.07 0.05 0.36 -0.75 4.63 4.35 1xahA1 ASP 193 HB2 0.06 0.33 0.20 -0.04 2.71 3.25 1xahA1 ASP 193 HB3 0.16 0.08 0.11 -0.04 2.70 3.01 1xahA1 ILE 194 H 0.16 0.46 -0.19 -0.55 8.25 8.14 1xahA1 ILE 194 HA -0.11 0.02 0.50 -0.75 4.18 3.84 1xahA1 ILE 194 HB 0.21 0.09 0.10 -0.04 1.89 2.25 1xahA1 ILE 194 HG12 0.41 -0.00 -0.05 -0.04 1.49 1.81 1xahA1 ILE 194 HG13 -0.84 -0.04 0.04 -0.04 1.21 0.33 1xahA1 ILE 194 HG23 0.35 0.03 -0.05 -0.04 0.93 1.22 1xahA1 ILE 194 HD13 0.24 -0.01 -0.10 -0.04 0.88 0.97 1xahA1 GLU 195 H 0.13 0.47 -0.26 -0.55 8.60 8.40 1xahA1 GLU 195 HA 0.03 0.09 0.29 -0.75 4.29 3.95 1xahA1 GLU 195 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 1xahA1 GLU 195 HB3 -0.24 -0.02 -0.09 -0.04 1.99 1.59 1xahA1 GLU 195 HG2 -0.62 -0.03 -0.02 -0.04 2.34 1.63 1xahA1 GLU 195 HG3 0.22 0.17 0.01 -0.04 2.34 2.70 1xahA1 GLN 196 H 0.06 0.36 -0.40 -0.55 8.47 7.95 1xahA1 GLN 196 HA 0.03 0.04 0.38 -0.75 4.36 4.05 1xahA1 GLN 196 HB2 0.06 0.11 0.06 -0.04 2.15 2.33 1xahA1 GLN 196 HB3 0.04 -0.07 -0.03 -0.04 2.02 1.92 1xahA1 GLN 196 HG2 0.01 -0.07 -0.01 -0.04 2.40 2.29 1xahA1 GLN 196 HG3 0.01 0.06 0.04 -0.04 2.39 2.45 1xahA1 GLN 196 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 1xahA1 GLN 196 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1xahA1 HIS 197 H 0.11 0.23 -0.36 -0.55 8.41 7.85 1xahA1 HIS 197 HA -0.07 0.04 0.51 -0.75 4.63 4.36 1xahA1 HIS 197 HB2 -0.03 0.02 0.08 -0.04 3.26 3.30 1xahA1 HIS 197 HB3 -0.31 0.02 0.18 -0.04 3.20 3.05 1xahA1 HIS 197 HD2 -2.16 -0.05 -0.10 -0.04 6.97 4.61 1xahA1 HIS 197 HE1 -0.10 -0.08 -0.09 -0.04 7.75 7.44 1xahA1 PHE 198 H 0.02 0.49 -0.02 -0.55 8.34 8.28 1xahA1 PHE 198 HA -0.20 -0.03 0.54 -0.75 4.62 4.17 1xahA1 PHE 198 HB2 0.11 0.13 0.14 -0.04 3.15 3.50 1xahA1 PHE 198 HB3 -0.24 -0.05 0.05 -0.04 3.06 2.79 1xahA1 PHE 198 HD2 -0.03 -0.02 -0.15 -0.04 7.28 7.05 1xahA1 PHE 198 HE2 0.10 -0.00 -0.16 -0.04 7.38 7.28 1xahA1 PHE 198 HZ 0.29 -0.14 -0.43 -0.04 7.32 7.01 1xahA1 LYS 199 H 0.01 0.36 -0.10 -0.55 8.42 8.13 1xahA1 LYS 199 HA 0.25 0.28 0.63 -0.75 4.32 4.72 1xahA1 LYS 199 HB2 0.06 -0.10 0.04 -0.04 1.87 1.82 1xahA1 LYS 199 HB3 0.05 0.15 0.00 -0.04 1.79 1.95 1xahA1 LYS 199 HG2 -0.02 0.18 0.10 -0.04 1.46 1.68 1xahA1 LYS 199 HG3 0.01 -0.16 -0.01 -0.04 1.46 1.25 1xahA1 LYS 199 HD2 0.01 0.34 0.12 -0.04 1.69 2.12 1xahA1 LYS 199 HD3 -0.01 -0.09 0.08 -0.04 1.68 1.62 1xahA1 LYS 199 HE2 0.01 -0.09 -0.00 -0.04 2.99 2.87 1xahA1 LYS 199 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1xahA1 ASP 200 H 0.04 0.05 0.02 -0.55 8.40 7.96 1xahA1 ASP 200 HA 0.00 0.37 0.53 -0.75 4.63 4.77 1xahA1 ASP 200 HB2 -0.02 -0.07 0.18 -0.04 2.71 2.76 1xahA1 ASP 200 HB3 0.01 0.16 -0.08 -0.04 2.70 2.75 1xahA1 ARG 201 H -0.05 0.56 0.28 -0.55 8.46 8.70 1xahA1 ARG 201 HA 0.01 0.16 0.44 -0.75 4.34 4.19 1xahA1 ARG 201 HB2 -0.06 0.13 -0.16 -0.04 1.90 1.77 1xahA1 ARG 201 HB3 -0.12 -0.07 0.12 -0.04 1.80 1.69 1xahA1 ARG 201 HG2 -0.50 -0.07 -0.39 -0.04 1.67 0.68 1xahA1 ARG 201 HG3 -0.78 0.04 0.02 -0.04 1.67 0.91 1xahA1 ARG 201 HD2 -0.17 0.04 -0.02 -0.04 3.22 3.03 1xahA1 ARG 201 HD3 -0.29 -0.03 -0.06 -0.04 3.22 2.80 1xahA1 GLU 202 H -0.08 0.12 -0.14 -0.55 8.60 7.96 1xahA1 GLU 202 HA -0.13 0.08 0.37 -0.75 4.29 3.86 1xahA1 GLU 202 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 1xahA1 GLU 202 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.94 1xahA1 GLU 202 HG2 -0.03 0.02 -0.23 -0.04 2.34 2.06 1xahA1 GLU 202 HG3 -0.06 0.01 0.01 -0.04 2.34 2.26 1xahA1 ILE 203 H -0.02 0.10 -0.16 -0.55 8.25 7.62 1xahA1 ILE 203 HA 0.02 0.05 0.40 -0.75 4.18 3.89 1xahA1 ILE 203 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 1xahA1 ILE 203 HG12 -0.04 0.02 0.05 -0.04 1.49 1.48 1xahA1 ILE 203 HG13 -0.02 -0.15 0.09 -0.04 1.21 1.09 1xahA1 ILE 203 HG23 -0.19 0.05 -0.03 -0.04 0.93 0.72 1xahA1 ILE 203 HD13 -0.06 0.00 0.13 -0.04 0.88 0.91 1xahA1 LEU 204 H 0.03 0.52 -0.10 -0.55 8.37 8.27 1xahA1 LEU 204 HA -0.14 -0.00 0.38 -0.75 4.35 3.83 1xahA1 LEU 204 HB2 -0.15 0.14 0.08 -0.04 1.64 1.67 1xahA1 LEU 204 HB3 0.06 0.07 0.11 -0.04 1.64 1.84 1xahA1 LEU 204 HG -1.01 0.01 -0.03 -0.04 1.64 0.58 1xahA1 LEU 204 HD13 -0.46 -0.00 -0.07 -0.04 0.93 0.36 1xahA1 LEU 204 HD23 -0.48 -0.03 -0.08 -0.04 0.89 0.25 1xahA1 GLN 205 H 0.01 0.83 0.01 -0.55 8.47 8.78 1xahA1 GLN 205 HA 0.23 -0.06 0.34 -0.75 4.36 4.11 1xahA1 GLN 205 HB2 -0.55 0.02 0.15 -0.04 2.15 1.73 1xahA1 GLN 205 HB3 -0.17 0.09 0.08 -0.04 2.02 1.99 1xahA1 GLN 205 HG2 -0.04 0.04 0.02 -0.04 2.40 2.38 1xahA1 GLN 205 HG3 0.03 -0.09 0.13 -0.04 2.39 2.42 1xahA1 GLN 205 HE21 -0.13 -0.02 0.02 -0.04 6.97 6.80 1xahA1 GLN 205 HE22 -0.07 0.03 0.01 -0.04 7.69 7.63 1xahA1 SER 206 H 0.05 0.33 -0.62 -0.55 8.46 7.68 1xahA1 SER 206 HA 0.05 0.10 0.66 -0.75 4.49 4.55 1xahA1 SER 206 HB2 0.06 -0.09 0.14 -0.04 3.95 4.02 1xahA1 SER 206 HB3 0.03 0.04 0.11 -0.04 3.93 4.06 1xahA1 LEU 207 H 0.13 0.66 -0.12 -0.55 8.37 8.50 1xahA1 LEU 207 HA 0.19 0.04 0.32 -0.75 4.35 4.14 1xahA1 LEU 207 HB2 0.13 0.23 -0.05 -0.04 1.64 1.91 1xahA1 LEU 207 HB3 0.15 -0.21 0.15 -0.04 1.64 1.69 1xahA1 LEU 207 HG 0.09 0.18 -0.31 -0.04 1.64 1.57 1xahA1 LEU 207 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.86 1xahA1 LEU 207 HD23 0.05 0.01 0.02 -0.04 0.89 0.94 1xahA1 ASN 208 H 0.20 0.16 -0.59 -0.55 8.53 7.75 1xahA1 ASN 208 HA 0.17 -0.02 0.42 -0.75 4.76 4.57 1xahA1 ASN 208 HB2 0.13 0.04 0.11 -0.04 2.88 3.11 1xahA1 ASN 208 HB3 0.14 -0.00 -0.02 -0.04 2.79 2.87 1xahA1 ASN 208 HD21 0.05 0.01 0.02 -0.04 7.03 7.07 1xahA1 ASN 208 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 1xahA1 GLY 209 H 0.18 0.12 0.29 -0.55 8.43 8.47 1xahA1 GLY 209 HA2 0.11 -0.04 0.38 -0.51 4.01 3.95 1xahA1 GLY 209 HA3 0.11 0.21 0.53 -0.51 4.01 4.35 1xahA1 MET 210 H 0.37 0.63 -0.10 -0.55 8.47 8.82 1xahA1 MET 210 HA 0.70 0.10 0.39 -0.75 4.52 4.95 1xahA1 MET 210 HB2 0.35 0.09 0.03 -0.04 2.15 2.58 1xahA1 MET 210 HB3 0.23 0.03 0.09 -0.04 2.03 2.34 1xahA1 MET 210 HG2 0.11 0.01 -0.01 -0.04 2.63 2.69 1xahA1 MET 210 HG3 0.16 -0.08 -0.09 -0.04 2.56 2.51 1xahA1 MET 210 HE3 -0.44 0.02 -0.02 -0.04 2.10 1.62 1xahA1 ASP 211 H 0.20 0.10 -0.13 -0.55 8.40 8.03 1xahA1 ASP 211 HA 0.07 0.07 0.35 -0.75 4.63 4.36 1xahA1 ASP 211 HB2 0.10 -0.06 0.10 -0.04 2.71 2.81 1xahA1 ASP 211 HB3 0.08 0.10 -0.02 -0.04 2.70 2.83 1xahA1 LYS 212 H 0.04 0.13 -0.18 -0.55 8.42 7.85 1xahA1 LYS 212 HA -0.05 0.08 0.37 -0.75 4.32 3.96 1xahA1 LYS 212 HB2 -0.13 0.00 0.09 -0.04 1.87 1.79 1xahA1 LYS 212 HB3 -0.28 0.13 0.10 -0.04 1.79 1.71 1xahA1 LYS 212 HG2 -0.47 -0.01 -0.42 -0.04 1.46 0.52 1xahA1 LYS 212 HG3 -0.21 0.01 -0.00 -0.04 1.46 1.21 1xahA1 LYS 212 HD2 -0.29 0.00 -0.02 -0.04 1.69 1.35 1xahA1 LYS 212 HD3 -0.81 0.04 -0.04 -0.04 1.68 0.83 1xahA1 LYS 212 HE2 -0.56 -0.02 -0.10 -0.04 2.99 2.27 1xahA1 LYS 212 HE3 -0.23 -0.00 -0.05 -0.04 2.99 2.67 1xahA1 TYR 213 H 0.19 0.29 -0.29 -0.55 8.29 7.93 1xahA1 TYR 213 HA 0.11 0.07 0.50 -0.75 4.56 4.48 1xahA1 TYR 213 HB2 0.34 0.05 0.11 -0.04 3.06 3.52 1xahA1 TYR 213 HB3 0.25 -0.02 0.01 -0.04 2.98 3.19 1xahA1 TYR 213 HD2 0.16 0.17 0.04 -0.04 7.15 7.48 1xahA1 TYR 213 HE2 -0.35 0.01 -0.07 -0.04 6.85 6.40 1xahA1 ILE 214 H 0.18 0.70 -0.11 -0.55 8.25 8.48 1xahA1 ILE 214 HA -0.04 -0.00 0.48 -0.75 4.18 3.86 1xahA1 ILE 214 HB 0.08 0.12 0.19 -0.04 1.89 2.23 1xahA1 ILE 214 HG12 -0.10 -0.04 0.03 -0.04 1.49 1.34 1xahA1 ILE 214 HG13 0.08 0.06 0.01 -0.04 1.21 1.31 1xahA1 ILE 214 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.88 1xahA1 ILE 214 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.79 1xahA1 ALA 215 H 0.08 0.72 -0.00 -0.55 8.40 8.65 1xahA1 ALA 215 HA 0.12 0.02 0.37 -0.75 4.34 4.09 1xahA1 ALA 215 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 1xahA1 LYS 216 H 0.05 0.62 -0.15 -0.55 8.42 8.39 1xahA1 LYS 216 HA 0.04 0.01 0.40 -0.75 4.32 4.01 1xahA1 LYS 216 HB2 -0.02 0.05 0.12 -0.04 1.87 1.97 1xahA1 LYS 216 HB3 0.11 0.08 0.15 -0.04 1.79 2.08 1xahA1 LYS 216 HG2 0.12 -0.01 -0.07 -0.04 1.46 1.46 1xahA1 LYS 216 HG3 0.07 -0.05 -0.09 -0.04 1.46 1.35 1xahA1 LYS 216 HD2 -0.00 0.00 0.02 -0.04 1.69 1.66 1xahA1 LYS 216 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1xahA1 LYS 216 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1xahA1 LYS 216 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 1xahA1 GLY 217 H 0.18 0.50 -0.34 -0.55 8.43 8.22 1xahA1 GLY 217 HA2 0.25 -0.04 0.37 -0.51 4.01 4.08 1xahA1 GLY 217 HA3 0.43 0.04 0.33 -0.51 4.01 4.30 1xahA1 ILE 218 H 0.24 0.51 -0.14 -0.55 8.25 8.30 1xahA1 ILE 218 HA 0.07 0.05 0.41 -0.75 4.18 3.96 1xahA1 ILE 218 HB 0.13 0.10 0.11 -0.04 1.89 2.18 1xahA1 ILE 218 HG12 0.22 0.17 0.03 -0.04 1.49 1.86 1xahA1 ILE 218 HG13 0.39 0.14 0.03 -0.04 1.21 1.73 1xahA1 ILE 218 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 1xahA1 ILE 218 HD13 0.32 -0.04 -0.07 -0.04 0.88 1.05 1xahA1 GLU 219 H 0.05 0.55 -0.15 -0.55 8.60 8.50 1xahA1 GLU 219 HA -0.02 0.01 0.42 -0.75 4.29 3.95 1xahA1 GLU 219 HB2 0.01 0.10 0.14 -0.04 2.09 2.30 1xahA1 GLU 219 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1xahA1 GLU 219 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.24 1xahA1 GLU 219 HG3 0.03 0.38 0.10 -0.04 2.34 2.81 1xahA1 THR 220 H -0.02 0.57 -0.14 -0.55 8.28 8.15 1xahA1 THR 220 HA -0.03 0.01 0.34 -0.75 4.39 3.96 1xahA1 THR 220 HB -0.19 0.10 0.18 -0.04 4.32 4.37 1xahA1 THR 220 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 1xahA1 LYS 221 H -0.29 0.53 -0.09 -0.55 8.42 8.01 1xahA1 LYS 221 HA -0.13 -0.03 0.44 -0.75 4.32 3.84 1xahA1 LYS 221 HB2 -0.45 -0.03 0.10 -0.04 1.87 1.45 1xahA1 LYS 221 HB3 -0.19 0.13 0.12 -0.04 1.79 1.81 1xahA1 LYS 221 HG2 -0.02 -0.00 -0.30 -0.04 1.46 1.10 1xahA1 LYS 221 HG3 -0.02 -0.12 0.04 -0.04 1.46 1.32 1xahA1 LYS 221 HD2 0.09 -0.10 0.01 -0.04 1.69 1.65 1xahA1 LYS 221 HD3 -0.00 0.07 0.05 -0.04 1.68 1.75 1xahA1 LYS 221 HE2 0.05 0.04 -0.21 -0.04 2.99 2.83 1xahA1 LYS 221 HE3 0.05 -0.14 -0.01 -0.04 2.99 2.84 1xahA1 LEU 222 H -0.07 0.64 -0.25 -0.55 8.37 8.14 1xahA1 LEU 222 HA -0.07 -0.05 0.36 -0.75 4.35 3.85 1xahA1 LEU 222 HB2 -0.05 0.33 0.21 -0.04 1.64 2.09 1xahA1 LEU 222 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.47 1xahA1 LEU 222 HG -0.07 -0.03 -0.02 -0.04 1.64 1.49 1xahA1 LEU 222 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1xahA1 LEU 222 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.62 1xahA1 ASP 223 H -0.06 0.48 -0.45 -0.55 8.40 7.83 1xahA1 ASP 223 HA -0.08 0.06 0.56 -0.75 4.63 4.42 1xahA1 ASP 223 HB2 -0.03 0.29 0.23 -0.04 2.71 3.15 1xahA1 ASP 223 HB3 -0.02 -0.07 -0.04 -0.04 2.70 2.53 1xahA1 ILE 224 H -0.03 0.38 0.02 -0.55 8.25 8.07 1xahA1 ILE 224 HA -0.01 0.00 0.38 -0.75 4.18 3.80 1xahA1 ILE 224 HB -0.01 0.10 0.16 -0.04 1.89 2.10 1xahA1 ILE 224 HG12 0.01 0.21 0.09 -0.04 1.49 1.76 1xahA1 ILE 224 HG13 0.06 -0.03 -0.03 -0.04 1.21 1.18 1xahA1 ILE 224 HG23 -0.00 -0.03 -0.24 -0.04 0.93 0.61 1xahA1 ILE 224 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 1xahA1 VAL 225 H -0.02 0.75 -0.05 -0.55 8.24 8.38 1xahA1 VAL 225 HA 0.04 0.09 0.30 -0.75 4.13 3.80 1xahA1 VAL 225 HB 0.14 0.03 0.02 -0.04 2.12 2.28 1xahA1 VAL 225 HG13 0.06 0.02 0.00 -0.04 0.97 1.01 1xahA1 VAL 225 HG23 0.02 0.09 -0.08 -0.04 0.95 0.94 1xahA1 VAL 226 H -0.12 0.35 -0.35 -0.55 8.24 7.57 1xahA1 VAL 226 HA -0.57 0.04 0.49 -0.75 4.13 3.34 1xahA1 VAL 226 HB -0.23 0.20 0.17 -0.04 2.12 2.21 1xahA1 VAL 226 HG13 -0.35 -0.01 -0.14 -0.04 0.97 0.43 1xahA1 VAL 226 HG23 -0.65 -0.05 0.08 -0.04 0.95 0.28 1xahA1 ALA 227 H -0.07 0.29 -0.40 -0.55 8.40 7.68 1xahA1 ALA 227 HA -0.04 0.06 0.51 -0.75 4.34 4.12 1xahA1 ALA 227 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1xahA1 ASP 228 H -0.02 0.79 -0.03 -0.55 8.40 8.60 1xahA1 ASP 228 HA -0.02 0.17 0.77 -0.75 4.63 4.79 1xahA1 ASP 228 HB2 -0.07 0.06 -0.02 -0.04 2.71 2.64 1xahA1 ASP 228 HB3 -0.06 0.08 0.15 -0.04 2.70 2.82 1xahA1 GLU 229 H 0.05 0.25 -0.10 -0.55 8.60 8.26 1xahA1 GLU 229 HA 0.09 0.13 0.44 -0.75 4.29 4.21 1xahA1 GLU 229 HB2 0.26 0.14 0.14 -0.04 2.09 2.59 1xahA1 GLU 229 HB3 -0.05 -0.10 0.09 -0.04 1.99 1.89 1xahA1 GLU 229 HG2 -0.07 -0.02 -0.19 -0.04 2.34 2.01 1xahA1 GLU 229 HG3 0.14 0.03 0.03 -0.04 2.34 2.49 1xahA1 LYS 230 H -0.16 0.04 -0.17 -0.55 8.42 7.57 1xahA1 LYS 230 HA -0.98 0.28 0.71 -0.75 4.32 3.58 1xahA1 LYS 230 HB2 -0.26 -0.04 0.05 -0.04 1.87 1.58 1xahA1 LYS 230 HB3 -0.28 0.01 0.09 -0.04 1.79 1.57 1xahA1 LYS 230 HG2 -0.32 0.00 -0.00 -0.04 1.46 1.11 1xahA1 LYS 230 HG3 -0.79 0.03 0.02 -0.04 1.46 0.68 1xahA1 LYS 230 HD2 -1.36 0.09 -0.15 -0.04 1.69 0.24 1xahA1 LYS 230 HD3 -0.42 -0.09 -0.19 -0.04 1.68 0.93 1xahA1 LYS 230 HE2 -0.22 -0.00 -0.01 -0.04 2.99 2.71 1xahA1 LYS 230 HE3 -0.17 0.05 -0.06 -0.04 2.99 2.77 1xahA1 GLU 231 H -0.06 0.40 -0.42 -0.55 8.60 7.98 1xahA1 GLU 231 HA -0.04 -0.15 0.18 -0.75 4.29 3.54 1xahA1 GLU 231 HB2 0.12 0.16 -0.38 -0.04 2.09 1.95 1xahA1 GLU 231 HB3 0.03 -0.02 0.14 -0.04 1.99 2.09 1xahA1 GLU 231 HG2 0.04 -0.07 -0.18 -0.04 2.34 2.08 1xahA1 GLU 231 HG3 0.18 0.09 -0.15 -0.04 2.34 2.43 1xahA1 GLN 232 H -0.08 -0.01 -0.28 -0.55 8.47 7.56 1xahA1 GLN 232 HA -0.05 0.27 0.76 -0.75 4.36 4.58 1xahA1 GLN 232 HB2 -0.07 -0.07 -0.04 -0.04 2.15 1.92 1xahA1 GLN 232 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 1xahA1 GLN 232 HG2 -0.10 0.07 -0.30 -0.04 2.40 2.03 1xahA1 GLN 232 HG3 -0.08 -0.01 -0.05 -0.04 2.39 2.21 1xahA1 GLN 232 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1xahA1 GLN 232 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 1xahA1 GLY 233 H -0.10 -0.13 -0.21 -0.55 8.43 7.44 1xahA1 GLY 233 HA2 -0.12 0.26 0.65 -0.51 4.01 4.29 1xahA1 GLY 233 HA3 -0.12 0.04 0.34 -0.51 4.01 3.76 1xahA1 VAL 234 H -0.18 0.24 0.11 -0.55 8.24 7.87 1xahA1 VAL 234 HA -0.96 0.16 0.46 -0.75 4.13 3.04 1xahA1 VAL 234 HB -0.11 0.02 0.11 -0.04 2.12 2.10 1xahA1 VAL 234 HG13 -0.07 0.03 0.04 -0.04 0.97 0.92 1xahA1 VAL 234 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.85 1xahA1 ARG 235 H -0.15 0.01 -0.27 -0.55 8.46 7.50 1xahA1 ARG 235 HA -0.05 0.12 0.43 -0.75 4.34 4.09 1xahA1 ARG 235 HB2 -0.02 0.33 0.12 -0.04 1.90 2.28 1xahA1 ARG 235 HB3 -0.03 -0.19 0.05 -0.04 1.80 1.59 1xahA1 ARG 235 HG2 0.03 -0.05 -0.03 -0.04 1.67 1.58 1xahA1 ARG 235 HG3 0.02 -0.05 0.07 -0.04 1.67 1.68 1xahA1 ARG 235 HD2 0.08 0.10 0.05 -0.04 3.22 3.41 1xahA1 ARG 235 HD3 0.12 -0.04 -0.02 -0.04 3.22 3.23 1xahA1 LYS 236 H -0.24 0.32 -0.54 -0.55 8.42 7.41 1xahA1 LYS 236 HA -0.04 0.11 0.41 -0.75 4.32 4.05 1xahA1 LYS 236 HB2 -0.20 0.13 -0.05 -0.04 1.87 1.71 1xahA1 LYS 236 HB3 -0.04 -0.07 -0.02 -0.04 1.79 1.62 1xahA1 LYS 236 HG2 -0.04 0.03 -0.07 -0.04 1.46 1.34 1xahA1 LYS 236 HG3 -0.11 -0.12 -0.19 -0.04 1.46 1.00 1xahA1 LYS 236 HD2 -0.09 0.03 -0.09 -0.04 1.69 1.49 1xahA1 LYS 236 HD3 -0.04 -0.08 -0.07 -0.04 1.68 1.44 1xahA1 LYS 236 HE2 -0.03 0.07 -0.02 -0.04 2.99 2.97 1xahA1 LYS 236 HE3 -0.07 -0.07 -0.33 -0.04 2.99 2.48 1xahA1 PHE 237 H -0.22 0.47 -0.42 -0.55 8.34 7.62 1xahA1 PHE 237 HA -0.02 0.03 0.32 -0.75 4.62 4.20 1xahA1 PHE 237 HB2 -0.00 0.14 0.04 -0.04 3.15 3.30 1xahA1 PHE 237 HB3 -0.00 -0.04 -0.01 -0.04 3.06 2.97 1xahA1 PHE 237 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.12 1xahA1 PHE 237 HE2 -0.01 -0.04 -0.13 -0.04 7.38 7.16 1xahA1 PHE 237 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1xahA1 LEU 238 H 0.06 0.33 -0.47 -0.55 8.37 7.74 1xahA1 LEU 238 HA 0.09 0.05 0.34 -0.75 4.35 4.07 1xahA1 LEU 238 HB2 -0.00 0.21 0.06 -0.04 1.64 1.87 1xahA1 LEU 238 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1xahA1 LEU 238 HG 0.05 -0.02 0.05 -0.04 1.64 1.68 1xahA1 LEU 238 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1xahA1 LEU 238 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 1xahA1 ASN 239 H -0.01 0.37 -0.70 -0.55 8.53 7.65 1xahA1 ASN 239 HA -0.44 0.10 0.39 -0.75 4.76 4.07 1xahA1 ASN 239 HB2 -0.01 0.17 0.05 -0.04 2.88 3.05 1xahA1 ASN 239 HB3 -0.04 -0.17 0.11 -0.04 2.79 2.65 1xahA1 ASN 239 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1xahA1 ASN 239 HD22 -0.01 0.06 0.07 -0.04 7.74 7.82 1xahA1 LEU 240 H 0.01 0.38 -0.84 -0.55 8.37 7.37 1xahA1 LEU 240 HA 0.01 0.01 0.42 -0.75 4.35 4.03 1xahA1 LEU 240 HB2 -0.01 0.16 0.07 -0.04 1.64 1.83 1xahA1 LEU 240 HB3 0.01 0.00 0.06 -0.04 1.64 1.68 1xahA1 LEU 240 HG -0.14 -0.04 -0.26 -0.04 1.64 1.16 1xahA1 LEU 240 HD13 -0.18 -0.01 -0.03 -0.04 0.93 0.68 1xahA1 LEU 240 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.64 1xahA1 GLY 241 H -0.01 0.19 0.27 -0.55 8.43 8.34 1xahA1 GLY 241 HA2 -0.01 0.06 0.18 -0.51 4.01 3.74 1xahA1 GLY 241 HA3 -0.06 0.12 0.19 -0.51 4.01 3.75 1xahA1 HIS 242 H 0.14 0.61 -0.25 -0.55 8.41 8.37 1xahA1 HIS 242 HA -0.25 0.09 0.79 -0.75 4.63 4.51 1xahA1 HIS 242 HB2 -0.20 0.14 0.01 -0.04 3.26 3.18 1xahA1 HIS 242 HB3 -0.75 -0.03 0.00 -0.04 3.20 2.38 1xahA1 HIS 242 HD2 -0.16 -0.05 -0.07 -0.04 6.97 6.64 1xahA1 HIS 242 HE1 -0.08 0.02 -0.06 -0.04 7.75 7.58 1xahA1 THR 243 H 0.06 0.11 0.04 -0.55 8.28 7.94 1xahA1 THR 243 HA 0.07 0.14 0.37 -0.75 4.39 4.21 1xahA1 THR 243 HB 0.14 -0.13 0.15 -0.04 4.32 4.45 1xahA1 THR 243 HG23 0.11 0.06 -0.05 -0.04 1.22 1.31 1xahA1 PHE 244 H 0.20 0.09 -0.10 -0.55 8.34 7.97 1xahA1 PHE 244 HA -0.11 0.13 0.49 -0.75 4.62 4.37 1xahA1 PHE 244 HB2 -0.17 0.02 0.06 -0.04 3.15 3.01 1xahA1 PHE 244 HB3 -0.08 0.00 0.06 -0.04 3.06 3.00 1xahA1 PHE 244 HD2 -0.35 0.01 -0.08 -0.04 7.28 6.82 1xahA1 PHE 244 HE2 -0.21 0.04 -0.00 -0.04 7.38 7.17 1xahA1 PHE 244 HZ -0.14 0.05 0.00 -0.04 7.32 7.19 1xahA1 GLY 245 H -0.03 -0.00 -0.64 -0.55 8.43 7.22 1xahA1 GLY 245 HA2 -0.16 0.14 0.32 -0.51 4.01 3.81 1xahA1 GLY 245 HA3 -0.22 0.15 0.18 -0.51 4.01 3.61 1xahA1 HIS 246 H -0.08 0.73 -0.03 -0.55 8.41 8.48 1xahA1 HIS 246 HA -0.03 -0.06 0.31 -0.75 4.63 4.10 1xahA1 HIS 246 HB2 -0.02 0.29 0.14 -0.04 3.26 3.63 1xahA1 HIS 246 HB3 -0.08 -0.04 -0.04 -0.04 3.20 3.00 1xahA1 HIS 246 HD2 0.13 -0.08 -0.04 -0.04 6.97 6.94 1xahA1 HIS 246 HE1 0.07 0.05 -0.09 -0.04 7.75 7.73 1xahA1 ALA 247 H -0.07 0.21 -0.65 -0.55 8.40 7.34 1xahA1 ALA 247 HA -0.17 0.07 0.43 -0.75 4.34 3.92 1xahA1 ALA 247 HB3 -0.14 0.03 0.07 -0.04 1.41 1.33 1xahA1 VAL 248 H -0.36 0.41 0.06 -0.55 8.24 7.80 1xahA1 VAL 248 HA 0.07 -0.00 0.33 -0.75 4.13 3.77 1xahA1 VAL 248 HB -0.23 0.10 0.15 -0.04 2.12 2.10 1xahA1 VAL 248 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1xahA1 VAL 248 HG23 -0.86 0.05 0.10 -0.04 0.95 0.20 1xahA1 GLU 249 H -0.04 0.54 -0.54 -0.55 8.60 8.02 1xahA1 GLU 249 HA 0.04 -0.08 0.39 -0.75 4.29 3.89 1xahA1 GLU 249 HB2 0.04 -0.04 -0.03 -0.04 2.09 2.02 1xahA1 GLU 249 HB3 0.09 0.15 0.04 -0.04 1.99 2.23 1xahA1 GLU 249 HG2 0.12 0.01 -0.30 -0.04 2.34 2.13 1xahA1 GLU 249 HG3 0.08 0.16 -0.11 -0.04 2.34 2.43 1xahA1 TYR 250 H 0.05 0.57 0.05 -0.55 8.29 8.40 1xahA1 TYR 250 HA -0.13 -0.02 0.43 -0.75 4.56 4.08 1xahA1 TYR 250 HB2 -0.26 0.23 0.29 -0.04 3.06 3.28 1xahA1 TYR 250 HB3 -0.51 -0.00 0.05 -0.04 2.98 2.48 1xahA1 TYR 250 HD2 -0.17 0.01 0.02 -0.04 7.15 6.97 1xahA1 TYR 250 HE2 -0.09 0.03 -0.08 -0.04 6.85 6.66 1xahA1 TYR 251 H -0.06 0.23 -0.57 -0.55 8.29 7.34 1xahA1 TYR 251 HA -0.18 0.21 0.97 -0.75 4.56 4.81 1xahA1 TYR 251 HB2 -0.31 0.01 -0.02 -0.04 3.06 2.70 1xahA1 TYR 251 HB3 -0.52 -0.01 -0.03 -0.04 2.98 2.37 1xahA1 TYR 251 HD2 -0.09 0.01 -0.06 -0.04 7.15 6.98 1xahA1 TYR 251 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1xahA1 HIS 252 H 0.02 0.45 0.15 -0.55 8.41 8.48 1xahA1 HIS 252 HA 0.02 0.19 0.83 -0.75 4.63 4.92 1xahA1 HIS 252 HB2 0.01 -0.00 0.09 -0.04 3.26 3.31 1xahA1 HIS 252 HB3 0.01 -0.04 0.14 -0.04 3.20 3.27 1xahA1 HIS 252 HD2 0.01 0.10 0.14 -0.04 6.97 7.17 1xahA1 HIS 252 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 1xahA1 LYS 253 H -0.02 0.26 -0.07 -0.55 8.42 8.04 1xahA1 LYS 253 HA -0.03 0.19 0.38 -0.75 4.32 4.10 1xahA1 LYS 253 HB2 -0.03 0.05 -0.21 -0.04 1.87 1.64 1xahA1 LYS 253 HB3 -0.05 -0.12 0.16 -0.04 1.79 1.74 1xahA1 LYS 253 HG2 -0.17 -0.01 -0.02 -0.04 1.46 1.23 1xahA1 LYS 253 HG3 -0.11 0.07 -0.24 -0.04 1.46 1.14 1xahA1 LYS 253 HD2 -0.07 0.01 -0.09 -0.04 1.69 1.50 1xahA1 LYS 253 HD3 -0.09 -0.09 -0.03 -0.04 1.68 1.42 1xahA1 LYS 253 HE2 -0.11 -0.05 -0.03 -0.04 2.99 2.75 1xahA1 LYS 253 HE3 -0.22 -0.03 -0.03 -0.04 2.99 2.67 1xahA1 ILE 254 H 0.05 0.02 -0.34 -0.55 8.25 7.43 1xahA1 ILE 254 HA -0.04 0.13 0.58 -0.75 4.18 4.10 1xahA1 ILE 254 HB -0.02 -0.05 0.09 -0.04 1.89 1.87 1xahA1 ILE 254 HG12 0.06 0.02 -0.11 -0.04 1.49 1.42 1xahA1 ILE 254 HG13 0.04 -0.01 -0.26 -0.04 1.21 0.94 1xahA1 ILE 254 HG23 0.04 0.03 -0.01 -0.04 0.93 0.95 1xahA1 ILE 254 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.67 1xahA1 PRO 255 HA -0.01 0.05 0.46 -0.51 4.44 4.43 1xahA1 PRO 255 HB2 -0.14 -0.15 0.10 -0.04 2.28 2.05 1xahA1 PRO 255 HB3 -0.04 -0.04 0.15 -0.04 2.02 2.05 1xahA1 PRO 255 HG2 -0.68 0.08 0.12 -0.04 2.03 1.51 1xahA1 PRO 255 HG3 -0.19 0.07 0.10 -0.04 2.03 1.96 1xahA1 PRO 255 HD2 -0.64 0.09 0.21 -0.04 3.68 3.31 1xahA1 PRO 255 HD3 -0.23 0.23 0.24 -0.04 3.65 3.85 1xahA1 HIS 256 H 0.16 0.09 0.17 -0.55 8.41 8.29 1xahA1 HIS 256 HA 0.04 0.17 0.37 -0.75 4.63 4.46 1xahA1 HIS 256 HB2 0.04 0.02 0.14 -0.04 3.26 3.43 1xahA1 HIS 256 HB3 0.05 -0.13 0.14 -0.04 3.20 3.23 1xahA1 HIS 256 HD2 0.08 -0.04 -0.09 -0.04 6.97 6.88 1xahA1 HIS 256 HE1 0.40 0.07 -0.07 -0.04 7.75 8.10 1xahA1 GLY 257 H 0.18 0.01 -0.05 -0.55 8.43 8.03 1xahA1 GLY 257 HA2 -0.06 0.06 0.43 -0.51 4.01 3.93 1xahA1 GLY 257 HA3 0.12 0.37 0.50 -0.51 4.01 4.48 1xahA1 HIS 258 H 0.33 0.05 -0.39 -0.55 8.41 7.85 1xahA1 HIS 258 HA 0.05 0.07 0.37 -0.75 4.63 4.37 1xahA1 HIS 258 HB2 0.03 0.16 0.06 -0.04 3.26 3.47 1xahA1 HIS 258 HB3 0.04 0.07 -0.03 -0.04 3.20 3.24 1xahA1 HIS 258 HD2 0.08 0.10 0.07 -0.04 6.97 7.17 1xahA1 HIS 258 HE1 -0.08 0.14 0.14 -0.04 7.75 7.91 1xahA1 ALA 259 H 0.03 0.44 -0.29 -0.55 8.40 8.04 1xahA1 ALA 259 HA -0.04 0.05 0.35 -0.75 4.34 3.95 1xahA1 ALA 259 HB3 -0.07 0.08 0.00 -0.04 1.41 1.37 1xahA1 VAL 260 H -0.23 0.41 -0.10 -0.55 8.24 7.77 1xahA1 VAL 260 HA -0.35 0.17 0.46 -0.75 4.13 3.65 1xahA1 VAL 260 HB -0.22 0.03 0.13 -0.04 2.12 2.02 1xahA1 VAL 260 HG13 -0.21 0.02 -0.17 -0.04 0.97 0.57 1xahA1 VAL 260 HG23 -0.78 0.06 -0.06 -0.04 0.95 0.13 1xahA1 MET 261 H -0.18 0.53 -0.13 -0.55 8.47 8.14 1xahA1 MET 261 HA -0.14 0.00 0.33 -0.75 4.52 3.96 1xahA1 MET 261 HB2 -0.41 0.21 0.14 -0.04 2.15 2.05 1xahA1 MET 261 HB3 -0.44 -0.02 -0.04 -0.04 2.03 1.49 1xahA1 MET 261 HG2 -0.35 0.08 0.09 -0.04 2.63 2.41 1xahA1 MET 261 HG3 -1.39 -0.01 -0.01 -0.04 2.56 1.11 1xahA1 MET 261 HE3 -0.19 -0.00 -0.11 -0.04 2.10 1.75 1xahA1 VAL 262 H -0.09 0.41 -0.29 -0.55 8.24 7.72 1xahA1 VAL 262 HA 0.03 0.02 0.42 -0.75 4.13 3.85 1xahA1 VAL 262 HB 0.03 0.13 0.08 -0.04 2.12 2.31 1xahA1 VAL 262 HG13 0.21 -0.02 -0.02 -0.04 0.97 1.10 1xahA1 VAL 262 HG23 -0.01 0.12 0.05 -0.04 0.95 1.07 1xahA1 GLY 263 H -0.01 0.58 -0.18 -0.55 8.43 8.28 1xahA1 GLY 263 HA2 0.41 -0.04 0.51 -0.51 4.01 4.38 1xahA1 GLY 263 HA3 0.08 0.17 0.37 -0.51 4.01 4.12 1xahA1 ILE 264 H -0.06 0.70 -0.05 -0.55 8.25 8.30 1xahA1 ILE 264 HA -0.24 -0.04 0.46 -0.75 4.18 3.60 1xahA1 ILE 264 HB -0.06 0.14 0.11 -0.04 1.89 2.03 1xahA1 ILE 264 HG12 -0.14 -0.06 -0.15 -0.04 1.49 1.10 1xahA1 ILE 264 HG13 -0.10 0.16 -0.12 -0.04 1.21 1.10 1xahA1 ILE 264 HG23 -0.22 -0.02 -0.13 -0.04 0.93 0.52 1xahA1 ILE 264 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1xahA1 ILE 265 H 0.01 0.46 -0.24 -0.55 8.25 7.93 1xahA1 ILE 265 HA 0.17 0.02 0.45 -0.75 4.18 4.07 1xahA1 ILE 265 HB 0.09 0.13 0.16 -0.04 1.89 2.24 1xahA1 ILE 265 HG12 0.02 0.37 0.08 -0.04 1.49 1.91 1xahA1 ILE 265 HG13 0.03 -0.00 -0.03 -0.04 1.21 1.16 1xahA1 ILE 265 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.88 1xahA1 ILE 265 HD13 0.13 -0.02 -0.13 -0.04 0.88 0.82 1xahA1 TYR 266 H 0.13 0.57 -0.07 -0.55 8.29 8.37 1xahA1 TYR 266 HA -0.17 0.04 0.34 -0.75 4.56 4.01 1xahA1 TYR 266 HB2 -0.41 0.18 0.18 -0.04 3.06 2.97 1xahA1 TYR 266 HB3 -0.18 0.04 0.19 -0.04 2.98 3.00 1xahA1 TYR 266 HD2 -0.40 0.01 -0.08 -0.04 7.15 6.64 1xahA1 TYR 266 HE2 -0.21 0.00 -0.24 -0.04 6.85 6.36 1xahA1 GLN 267 H -0.05 0.64 -0.28 -0.55 8.47 8.23 1xahA1 GLN 267 HA -0.18 -0.03 0.43 -0.75 4.36 3.83 1xahA1 GLN 267 HB2 -0.11 -0.08 0.22 -0.04 2.15 2.14 1xahA1 GLN 267 HB3 -0.36 0.13 0.22 -0.04 2.02 1.97 1xahA1 GLN 267 HG2 -0.19 -0.11 0.06 -0.04 2.40 2.12 1xahA1 GLN 267 HG3 -0.21 0.14 0.19 -0.04 2.39 2.47 1xahA1 GLN 267 HE21 -2.45 -0.04 0.04 -0.04 6.97 4.48 1xahA1 GLN 267 HE22 -0.86 0.16 0.19 -0.04 7.69 7.14 1xahA1 PHE 268 H -0.29 0.49 -0.21 -0.55 8.34 7.78 1xahA1 PHE 268 HA -0.25 0.00 0.43 -0.75 4.62 4.05 1xahA1 PHE 268 HB2 -0.16 0.23 0.20 -0.04 3.15 3.38 1xahA1 PHE 268 HB3 -0.14 -0.11 -0.05 -0.04 3.06 2.72 1xahA1 PHE 268 HD2 -0.80 -0.01 0.03 -0.04 7.28 6.45 1xahA1 PHE 268 HE2 -0.84 -0.02 -0.07 -0.04 7.38 6.40 1xahA1 PHE 268 HZ -0.55 -0.01 -0.05 -0.04 7.32 6.67 1xahA1 ILE 269 H -0.02 0.51 -0.19 -0.55 8.25 8.00 1xahA1 ILE 269 HA 0.04 -0.02 0.43 -0.75 4.18 3.87 1xahA1 ILE 269 HB -0.27 0.20 0.17 -0.04 1.89 1.95 1xahA1 ILE 269 HG12 0.09 -0.08 -0.01 -0.04 1.49 1.45 1xahA1 ILE 269 HG13 0.05 0.18 -0.01 -0.04 1.21 1.38 1xahA1 ILE 269 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.81 1xahA1 ILE 269 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.84 1xahA1 VAL 270 H -0.29 0.52 -0.12 -0.55 8.24 7.81 1xahA1 VAL 270 HA -0.22 0.03 0.46 -0.75 4.13 3.65 1xahA1 VAL 270 HB -0.25 0.15 0.16 -0.04 2.12 2.15 1xahA1 VAL 270 HG13 -0.17 -0.02 -0.15 -0.04 0.97 0.58 1xahA1 VAL 270 HG23 -0.58 0.04 -0.03 -0.04 0.95 0.34 1xahA1 ALA 271 H -0.08 0.59 -0.05 -0.55 8.40 8.32 1xahA1 ALA 271 HA -0.43 -0.02 0.37 -0.75 4.34 3.50 1xahA1 ALA 271 HB3 0.23 0.02 0.08 -0.04 1.41 1.69 1xahA1 ASN 272 H 0.03 0.46 -0.35 -0.55 8.53 8.13 1xahA1 ASN 272 HA -0.00 -0.34 0.50 -0.75 4.76 4.17 1xahA1 ASN 272 HB2 0.03 0.25 0.19 -0.04 2.88 3.30 1xahA1 ASN 272 HB3 0.01 0.00 0.04 -0.04 2.79 2.80 1xahA1 ASN 272 HD21 0.14 0.10 0.13 -0.04 7.03 7.36 1xahA1 ASN 272 HD22 0.09 0.04 0.06 -0.04 7.74 7.89 1xahA1 ALA 273 H -0.11 0.35 -0.26 -0.55 8.40 7.83 1xahA1 ALA 273 HA -0.05 0.05 0.50 -0.75 4.34 4.09 1xahA1 ALA 273 HB3 -0.08 0.01 0.14 -0.04 1.41 1.43 1xahA1 LEU 274 H -0.31 0.39 0.00 -0.55 8.37 7.90 1xahA1 LEU 274 HA -0.13 0.05 0.47 -0.75 4.35 3.99 1xahA1 LEU 274 HB2 -1.44 -0.08 0.18 -0.04 1.64 0.26 1xahA1 LEU 274 HB3 -0.35 0.00 0.02 -0.04 1.64 1.27 1xahA1 LEU 274 HG -0.34 0.19 0.09 -0.04 1.64 1.53 1xahA1 LEU 274 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.56 1xahA1 LEU 274 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.69 1xahA1 PHE 275 H -0.85 0.27 0.12 -0.55 8.34 7.33 1xahA1 PHE 275 HA -0.00 0.17 0.64 -0.75 4.62 4.67 1xahA1 PHE 275 HB2 -0.02 0.02 -0.04 -0.04 3.15 3.08 1xahA1 PHE 275 HB3 -0.01 -0.00 0.08 -0.04 3.06 3.09 1xahA1 PHE 275 HD2 0.01 0.05 -0.08 -0.04 7.28 7.21 1xahA1 PHE 275 HE2 0.00 -0.03 -0.13 -0.04 7.38 7.18 1xahA1 PHE 275 HZ -0.00 -0.00 -0.10 -0.04 7.32 7.17 1xahA1 ASP 276 H -0.04 0.17 -0.50 -0.55 8.40 7.48 1xahA1 ASP 276 HA -0.01 0.17 0.45 -0.75 4.63 4.49 1xahA1 ASP 276 HB2 0.01 0.07 -0.07 -0.04 2.71 2.68 1xahA1 ASP 276 HB3 0.02 0.13 0.09 -0.04 2.70 2.91 1xahA1 SER 277 H -0.01 0.07 -0.14 -0.55 8.46 7.83 1xahA1 SER 277 HA -0.07 0.22 0.34 -0.75 4.49 4.23 1xahA1 SER 277 HB2 -0.67 -0.17 -0.12 -0.04 3.95 2.96 1xahA1 SER 277 HB3 -0.46 0.17 0.04 -0.04 3.93 3.64 1xahA1 LYS 278 H -0.07 0.01 -0.30 -0.55 8.42 7.51 1xahA1 LYS 278 HA -0.03 -0.00 0.23 -0.75 4.32 3.77 1xahA1 LYS 278 HB2 -0.06 0.26 0.22 -0.04 1.87 2.24 1xahA1 LYS 278 HB3 -0.03 -0.08 0.15 -0.04 1.79 1.79 1xahA1 LYS 278 HG2 -0.03 0.22 -0.31 -0.04 1.46 1.30 1xahA1 LYS 278 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.32 1xahA1 LYS 278 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.58 1xahA1 LYS 278 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 1xahA1 LYS 278 HE2 -0.01 0.14 0.00 -0.04 2.99 3.08 1xahA1 LYS 278 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1xahA1 HIS 279 H 0.01 0.04 -0.07 -0.55 8.41 7.84 1xahA1 HIS 279 HA -0.03 0.15 0.54 -0.75 4.63 4.54 1xahA1 HIS 279 HB2 0.02 -0.00 0.04 -0.04 3.26 3.28 1xahA1 HIS 279 HB3 -0.15 -0.02 -0.16 -0.04 3.20 2.82 1xahA1 HIS 279 HD2 0.14 0.06 0.03 -0.04 6.97 7.16 1xahA1 HIS 279 HE1 -0.09 -0.10 -0.22 -0.04 7.75 7.29 1xahA1 ASP 280 H 0.05 0.23 0.07 -0.55 8.40 8.20 1xahA1 ASP 280 HA 0.05 0.12 0.51 -0.75 4.63 4.56 1xahA1 ASP 280 HB2 -0.04 0.15 0.12 -0.04 2.71 2.90 1xahA1 ASP 280 HB3 -0.07 -0.03 0.23 -0.04 2.70 2.79 1xahA1 ILE 281 H 0.12 0.46 0.23 -0.55 8.25 8.50 1xahA1 ILE 281 HA 0.18 0.06 0.35 -0.75 4.18 4.02 1xahA1 ILE 281 HB 0.21 -0.00 0.09 -0.04 1.89 2.14 1xahA1 ILE 281 HG12 0.14 0.19 0.11 -0.04 1.49 1.90 1xahA1 ILE 281 HG13 0.16 0.03 0.00 -0.04 1.21 1.36 1xahA1 ILE 281 HG23 0.14 0.01 -0.08 -0.04 0.93 0.96 1xahA1 ILE 281 HD13 0.17 -0.01 -0.21 -0.04 0.88 0.80 1xahA1 SER 282 H 0.08 0.13 -0.12 -0.55 8.46 8.01 1xahA1 SER 282 HA -0.17 0.10 0.34 -0.75 4.49 4.01 1xahA1 SER 282 HB2 0.06 -0.03 0.02 -0.04 3.95 3.96 1xahA1 SER 282 HB3 0.04 0.06 -0.01 -0.04 3.93 3.98 1xahA1 HIS 283 H 0.04 0.11 -0.57 -0.55 8.41 7.45 1xahA1 HIS 283 HA -0.10 0.08 0.41 -0.75 4.63 4.26 1xahA1 HIS 283 HB2 -0.17 -0.03 0.07 -0.04 3.26 3.10 1xahA1 HIS 283 HB3 -0.32 0.23 0.18 -0.04 3.20 3.24 1xahA1 HIS 283 HD2 -1.95 -0.02 -0.12 -0.04 6.97 4.84 1xahA1 HIS 283 HE1 -0.19 0.04 -0.06 -0.04 7.75 7.49 1xahA1 TYR 284 H -0.05 0.37 -0.04 -0.55 8.29 8.02 1xahA1 TYR 284 HA -0.11 0.05 0.44 -0.75 4.56 4.19 1xahA1 TYR 284 HB2 0.03 0.06 0.14 -0.04 3.06 3.25 1xahA1 TYR 284 HB3 0.13 -0.01 -0.01 -0.04 2.98 3.05 1xahA1 TYR 284 HD2 0.04 0.01 -0.08 -0.04 7.15 7.08 1xahA1 TYR 284 HE2 -0.10 -0.03 -0.07 -0.04 6.85 6.60 1xahA1 ILE 285 H -0.05 0.59 -0.11 -0.55 8.25 8.13 1xahA1 ILE 285 HA -0.07 0.01 0.37 -0.75 4.18 3.74 1xahA1 ILE 285 HB -0.30 0.08 0.12 -0.04 1.89 1.75 1xahA1 ILE 285 HG12 -0.37 0.13 0.02 -0.04 1.49 1.23 1xahA1 ILE 285 HG13 -1.40 -0.01 -0.04 -0.04 1.21 -0.28 1xahA1 ILE 285 HG23 -0.18 0.00 -0.16 -0.04 0.93 0.55 1xahA1 ILE 285 HD13 -0.12 -0.01 0.00 -0.04 0.88 0.71 1xahA1 GLN 286 H -0.09 0.48 -0.21 -0.55 8.47 8.11 1xahA1 GLN 286 HA -0.02 0.01 0.44 -0.75 4.36 4.03 1xahA1 GLN 286 HB2 -0.03 0.04 0.14 -0.04 2.15 2.25 1xahA1 GLN 286 HB3 -0.06 0.12 0.13 -0.04 2.02 2.17 1xahA1 GLN 286 HG2 0.00 0.02 -0.06 -0.04 2.40 2.32 1xahA1 GLN 286 HG3 0.00 -0.07 0.10 -0.04 2.39 2.39 1xahA1 GLN 286 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 1xahA1 GLN 286 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 1xahA1 TYR 287 H -0.03 0.39 -0.30 -0.55 8.29 7.80 1xahA1 TYR 287 HA -0.09 0.09 0.49 -0.75 4.56 4.30 1xahA1 TYR 287 HB2 -0.33 0.04 0.11 -0.04 3.06 2.84 1xahA1 TYR 287 HB3 -0.12 0.10 0.14 -0.04 2.98 3.06 1xahA1 TYR 287 HD2 -0.10 -0.01 0.02 -0.04 7.15 7.02 1xahA1 TYR 287 HE2 -0.20 0.09 0.04 -0.04 6.85 6.74 1xahA1 LEU 288 H -0.02 0.50 -0.14 -0.55 8.37 8.16 1xahA1 LEU 288 HA -0.04 -0.00 0.41 -0.75 4.35 3.97 1xahA1 LEU 288 HB2 -0.03 0.21 0.14 -0.04 1.64 1.91 1xahA1 LEU 288 HB3 -0.03 -0.07 -0.00 -0.04 1.64 1.49 1xahA1 LEU 288 HG -0.06 0.21 0.03 -0.04 1.64 1.78 1xahA1 LEU 288 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.67 1xahA1 LEU 288 HD23 -0.51 -0.03 -0.05 -0.04 0.89 0.26 1xahA1 ILE 289 H -0.01 0.42 -0.19 -0.55 8.25 7.92 1xahA1 ILE 289 HA 0.02 0.06 0.44 -0.75 4.18 3.95 1xahA1 ILE 289 HB 0.00 0.13 0.17 -0.04 1.89 2.15 1xahA1 ILE 289 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 1xahA1 ILE 289 HG13 -0.01 0.33 0.09 -0.04 1.21 1.58 1xahA1 ILE 289 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1xahA1 ILE 289 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 1xahA1 GLN 290 H -0.01 0.49 -0.20 -0.55 8.47 8.21 1xahA1 GLN 290 HA -0.01 0.01 0.54 -0.75 4.36 4.15 1xahA1 GLN 290 HB2 0.06 0.15 0.15 -0.04 2.15 2.47 1xahA1 GLN 290 HB3 0.04 0.01 0.23 -0.04 2.02 2.26 1xahA1 GLN 290 HG2 0.03 -0.12 0.08 -0.04 2.40 2.34 1xahA1 GLN 290 HG3 0.03 0.32 0.18 -0.04 2.39 2.88 1xahA1 GLN 290 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 1xahA1 GLN 290 HE22 0.03 -0.06 -0.02 -0.04 7.69 7.60 1xahA1 LEU 291 H -0.11 0.35 -0.36 -0.55 8.37 7.70 1xahA1 LEU 291 HA -0.13 -0.03 0.36 -0.75 4.35 3.79 1xahA1 LEU 291 HB2 -0.12 0.07 0.08 -0.04 1.64 1.62 1xahA1 LEU 291 HB3 -0.36 -0.12 -0.03 -0.04 1.64 1.09 1xahA1 LEU 291 HG -0.67 0.26 -0.07 -0.04 1.64 1.11 1xahA1 LEU 291 HD13 -0.67 -0.04 -0.12 -0.04 0.93 0.07 1xahA1 LEU 291 HD23 -0.31 0.02 -0.26 -0.04 0.89 0.30 1xahA1 GLY 292 H -0.04 0.29 -0.43 -0.55 8.43 7.70 1xahA1 GLY 292 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 1xahA1 GLY 292 HA3 0.10 0.05 0.65 -0.51 4.01 4.30 1xahA1 TYR 293 H -0.02 0.50 0.05 -0.55 8.29 8.28 1xahA1 TYR 293 HA -0.18 0.03 0.45 -0.75 4.56 4.11 1xahA1 TYR 293 HB2 -0.13 0.08 0.04 -0.04 3.06 3.01 1xahA1 TYR 293 HB3 -0.13 0.04 -0.14 -0.04 2.98 2.70 1xahA1 TYR 293 HD2 -0.42 0.05 0.03 -0.04 7.15 6.77 1xahA1 TYR 293 HE2 -0.34 -0.05 -0.21 -0.04 6.85 6.21 1xahA1 PRO 294 HA 0.06 0.05 0.43 -0.51 4.44 4.48 1xahA1 PRO 294 HB2 0.14 -0.05 0.15 -0.04 2.28 2.47 1xahA1 PRO 294 HB3 0.08 0.03 0.08 -0.04 2.02 2.16 1xahA1 PRO 294 HG2 0.16 -0.05 0.12 -0.04 2.03 2.22 1xahA1 PRO 294 HG3 0.09 0.10 0.10 -0.04 2.03 2.28 1xahA1 PRO 294 HD2 0.16 -0.02 0.22 -0.04 3.68 4.00 1xahA1 PRO 294 HD3 -0.03 0.29 0.33 -0.04 3.65 4.19 1xahA1 LEU 295 H 0.05 0.18 0.11 -0.55 8.37 8.17 1xahA1 LEU 295 HA 0.05 0.15 0.82 -0.75 4.35 4.62 1xahA1 LEU 295 HB2 0.05 0.01 0.16 -0.04 1.64 1.82 1xahA1 LEU 295 HB3 0.05 0.04 0.19 -0.04 1.64 1.88 1xahA1 LEU 295 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 1xahA1 LEU 295 HD13 0.05 0.11 -0.29 -0.04 0.93 0.75 1xahA1 LEU 295 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 1xahA1 ASP 296 H 0.04 0.19 -0.28 -0.55 8.40 7.80 1xahA1 ASP 296 HA 0.02 0.23 0.47 -0.75 4.63 4.59 1xahA1 ASP 296 HB2 0.02 0.02 0.01 -0.04 2.71 2.72 1xahA1 ASP 296 HB3 0.03 0.11 -0.14 -0.04 2.70 2.66 1xahA1 GLY 320 HA2 0.04 -0.06 0.08 -0.51 4.01 3.56 1xahA1 GLY 320 HA3 -0.10 -0.04 0.08 -0.51 4.01 3.43 1xahA1 VAL 321 H 0.10 0.45 0.23 -0.55 8.24 8.48 1xahA1 VAL 321 HA 0.15 0.08 0.67 -0.75 4.13 4.28 1xahA1 VAL 321 HB 0.10 -0.01 0.21 -0.04 2.12 2.38 1xahA1 VAL 321 HG13 0.10 0.10 -0.05 -0.04 0.97 1.07 1xahA1 VAL 321 HG23 0.07 -0.01 0.04 -0.04 0.95 1.01 1xahA1 GLN 322 H 0.16 0.10 0.15 -0.55 8.47 8.33 1xahA1 GLN 322 HA -0.15 0.04 0.04 -0.75 4.36 3.54 1xahA1 GLN 322 HB2 0.04 -0.02 0.04 -0.04 2.15 2.17 1xahA1 GLN 322 HB3 -0.01 -0.05 -0.03 -0.04 2.02 1.88 1xahA1 GLN 322 HG2 0.05 0.04 0.00 -0.04 2.40 2.46 1xahA1 GLN 322 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 1xahA1 GLN 322 HE21 -0.09 0.04 -0.12 -0.04 6.97 6.75 1xahA1 GLN 322 HE22 -0.04 0.03 -0.07 -0.04 7.69 7.56 1xahA1 MET 323 H -0.02 0.09 0.06 -0.55 8.47 8.05 1xahA1 MET 323 HA 0.04 -0.09 0.38 -0.75 4.52 4.10 1xahA1 MET 323 HB2 0.05 0.27 -0.51 -0.04 2.15 1.92 1xahA1 MET 323 HB3 0.03 -0.04 -0.16 -0.04 2.03 1.83 1xahA1 MET 323 HG2 0.06 -0.10 0.03 -0.04 2.63 2.59 1xahA1 MET 323 HG3 0.09 0.01 0.15 -0.04 2.56 2.77 1xahA1 MET 323 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 1xahA1 VAL 324 H 0.04 0.09 0.11 -0.55 8.24 7.93 1xahA1 VAL 324 HA 0.08 0.29 0.81 -0.75 4.13 4.56 1xahA1 VAL 324 HB 0.04 -0.15 -0.00 -0.04 2.12 1.96 1xahA1 VAL 324 HG13 0.10 0.04 -0.14 -0.04 0.97 0.93 1xahA1 VAL 324 HG23 0.09 0.02 -0.10 -0.04 0.95 0.92 1xahA1 LEU 325 H 0.05 0.80 0.36 -0.55 8.37 9.04 1xahA1 LEU 325 HA -0.04 0.10 0.91 -0.75 4.35 4.57 1xahA1 LEU 325 HB2 0.23 0.00 -0.01 -0.04 1.64 1.83 1xahA1 LEU 325 HB3 0.17 0.01 -0.10 -0.04 1.64 1.68 1xahA1 LEU 325 HG 0.05 0.08 -0.32 -0.04 1.64 1.41 1xahA1 LEU 325 HD13 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1xahA1 LEU 325 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.71 1xahA1 MET 326 H -0.07 0.19 0.06 -0.55 8.47 8.10 1xahA1 MET 326 HA -0.08 0.12 0.76 -0.75 4.52 4.58 1xahA1 MET 326 HB2 -0.18 0.02 -0.04 -0.04 2.15 1.91 1xahA1 MET 326 HB3 -0.09 -0.01 0.07 -0.04 2.03 1.96 1xahA1 MET 326 HG2 -0.05 -0.05 -0.48 -0.04 2.63 2.00 1xahA1 MET 326 HG3 -0.13 0.04 -0.23 -0.04 2.56 2.20 1xahA1 MET 326 HE3 -0.07 -0.03 -0.13 -0.04 2.10 1.83 1xahA1 ARG 327 H -0.02 0.66 0.29 -0.55 8.46 8.84 1xahA1 ARG 327 HA 0.34 0.03 0.57 -0.75 4.34 4.53 1xahA1 ARG 327 HB2 -0.34 -0.04 0.06 -0.04 1.90 1.54 1xahA1 ARG 327 HB3 -0.14 0.08 0.09 -0.04 1.80 1.79 1xahA1 ARG 327 HG2 -0.05 0.03 -0.03 -0.04 1.67 1.58 1xahA1 ARG 327 HG3 -0.05 -0.06 0.04 -0.04 1.67 1.56 1xahA1 ARG 327 HD2 -0.24 0.01 -0.05 -0.04 3.22 2.90 1xahA1 ARG 327 HD3 -0.38 0.02 -0.02 -0.04 3.22 2.81 1xahA1 GLN 328 H -0.01 0.28 0.01 -0.55 8.47 8.21 1xahA1 GLN 328 HA 0.03 0.09 0.34 -0.75 4.36 4.07 1xahA1 GLN 328 HB2 0.01 0.20 0.04 -0.04 2.15 2.36 1xahA1 GLN 328 HB3 -0.00 -0.05 -0.22 -0.04 2.02 1.70 1xahA1 GLN 328 HG2 0.09 0.21 -0.36 -0.04 2.40 2.29 1xahA1 GLN 328 HG3 0.11 -0.09 0.05 -0.04 2.39 2.42 1xahA1 GLN 328 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1xahA1 GLN 328 HE22 0.06 -0.04 0.01 -0.04 7.69 7.68 1xahA1 PHE 329 H 0.13 0.17 0.07 -0.55 8.34 8.16 1xahA1 PHE 329 HA 0.04 0.07 0.42 -0.75 4.62 4.40 1xahA1 PHE 329 HB2 0.04 0.04 0.20 -0.04 3.15 3.38 1xahA1 PHE 329 HB3 0.03 -0.15 0.09 -0.04 3.06 2.98 1xahA1 PHE 329 HD2 0.06 0.08 -0.02 -0.04 7.28 7.35 1xahA1 PHE 329 HE2 0.08 0.04 -0.03 -0.04 7.38 7.44 1xahA1 PHE 329 HZ 0.21 0.02 -0.03 -0.04 7.32 7.47 1xahA1 GLY 330 H 0.06 0.17 0.21 -0.55 8.43 8.32 1xahA1 GLY 330 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1xahA1 GLY 330 HA3 0.05 0.15 0.68 -0.51 4.01 4.37 1xahA1 ASP 331 H -0.03 0.76 -0.19 -0.55 8.40 8.39 1xahA1 ASP 331 HA -0.09 0.22 0.83 -0.75 4.63 4.84 1xahA1 ASP 331 HB2 -0.04 0.05 -0.16 -0.04 2.71 2.53 1xahA1 ASP 331 HB3 -0.05 -0.11 0.10 -0.04 2.70 2.60 1xahA1 ILE 332 H -0.28 0.21 -0.07 -0.55 8.25 7.55 1xahA1 ILE 332 HA -0.21 0.11 0.94 -0.75 4.18 4.25 1xahA1 ILE 332 HB -1.06 0.01 0.10 -0.04 1.89 0.89 1xahA1 ILE 332 HG12 -0.29 0.05 -0.04 -0.04 1.49 1.17 1xahA1 ILE 332 HG13 -0.22 -0.03 -0.07 -0.04 1.21 0.85 1xahA1 ILE 332 HG23 -0.52 0.00 -0.21 -0.04 0.93 0.16 1xahA1 ILE 332 HD13 -0.16 -0.01 -0.07 -0.04 0.88 0.60 1xahA1 VAL 333 H -0.08 0.83 0.43 -0.55 8.24 8.87 1xahA1 VAL 333 HA 0.07 0.21 0.96 -0.75 4.13 4.62 1xahA1 VAL 333 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1xahA1 VAL 333 HG13 -0.17 0.03 -0.22 -0.04 0.97 0.56 1xahA1 VAL 333 HG23 0.05 0.01 -0.14 -0.04 0.95 0.82 1xahA1 VAL 334 H 0.11 0.24 0.12 -0.55 8.24 8.17 1xahA1 VAL 334 HA 0.07 0.32 0.95 -0.75 4.13 4.72 1xahA1 VAL 334 HB 0.04 0.02 0.09 -0.04 2.12 2.23 1xahA1 VAL 334 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.74 1xahA1 VAL 334 HG23 0.22 0.00 -0.27 -0.04 0.95 0.86 1xahA1 GLN 335 H 0.01 0.57 0.26 -0.55 8.47 8.76 1xahA1 GLN 335 HA -0.15 0.08 0.52 -0.75 4.36 4.06 1xahA1 GLN 335 HB2 0.04 -0.05 0.11 -0.04 2.15 2.22 1xahA1 GLN 335 HB3 0.04 0.05 -0.28 -0.04 2.02 1.79 1xahA1 GLN 335 HG2 0.16 -0.09 -0.19 -0.04 2.40 2.25 1xahA1 GLN 335 HG3 0.09 0.21 -0.36 -0.04 2.39 2.30 1xahA1 GLN 335 HE21 0.19 -0.05 -0.05 -0.04 6.97 7.03 1xahA1 GLN 335 HE22 0.11 0.23 -0.04 -0.04 7.69 7.94 1xahA1 HIS 336 H -0.07 0.09 0.05 -0.55 8.41 7.93 1xahA1 HIS 336 HA 0.04 0.32 0.02 -0.75 4.63 4.25 1xahA1 HIS 336 HB2 0.03 -0.03 -0.06 -0.04 3.26 3.17 1xahA1 HIS 336 HB3 0.03 -0.13 -0.21 -0.04 3.20 2.85 1xahA1 HIS 336 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.93 1xahA1 HIS 336 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1xahA1 VAL 337 H 0.14 0.24 0.15 -0.55 8.24 8.22 1xahA1 VAL 337 HA 0.04 0.08 0.69 -0.75 4.13 4.19 1xahA1 VAL 337 HB 0.05 0.03 0.03 -0.04 2.12 2.20 1xahA1 VAL 337 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1xahA1 VAL 337 HG23 0.01 0.04 -0.34 -0.04 0.95 0.63 1xahA1 ASP 338 H 0.01 0.13 0.13 -0.55 8.40 8.13 1xahA1 ASP 338 HA 0.02 0.23 0.67 -0.75 4.63 4.79 1xahA1 ASP 338 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 1xahA1 ASP 338 HB3 0.00 0.14 0.11 -0.04 2.70 2.91 1xahA1 GLN 339 H 0.00 0.24 0.20 -0.55 8.47 8.37 1xahA1 GLN 339 HA 0.03 0.12 0.42 -0.75 4.36 4.18 1xahA1 GLN 339 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 1xahA1 GLN 339 HB3 0.02 0.09 0.16 -0.04 2.02 2.25 1xahA1 GLN 339 HG2 -0.01 -0.03 0.16 -0.04 2.40 2.48 1xahA1 GLN 339 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.32 1xahA1 GLN 339 HE21 0.00 0.05 0.02 -0.04 6.97 7.00 1xahA1 GLN 339 HE22 -0.00 -0.01 0.05 -0.04 7.69 7.69 1xahA1 LEU 340 H -0.05 0.12 -0.12 -0.55 8.37 7.77 1xahA1 LEU 340 HA -0.18 0.11 0.40 -0.75 4.35 3.92 1xahA1 LEU 340 HB2 -0.10 0.03 0.10 -0.04 1.64 1.63 1xahA1 LEU 340 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.50 1xahA1 LEU 340 HG -0.11 0.05 -0.01 -0.04 1.64 1.53 1xahA1 LEU 340 HD13 -0.33 0.00 -0.23 -0.04 0.93 0.33 1xahA1 LEU 340 HD23 -0.29 0.00 0.04 -0.04 0.89 0.60 1xahA1 THR 341 H -0.08 0.14 -0.27 -0.55 8.28 7.52 1xahA1 THR 341 HA -0.08 0.12 0.51 -0.75 4.39 4.19 1xahA1 THR 341 HB -0.04 0.05 0.11 -0.04 4.32 4.40 1xahA1 THR 341 HG23 -0.09 0.02 -0.09 -0.04 1.22 1.02 1xahA1 LEU 342 H -0.01 0.43 -0.14 -0.55 8.37 8.11 1xahA1 LEU 342 HA 0.04 0.05 0.44 -0.75 4.35 4.13 1xahA1 LEU 342 HB2 0.09 0.07 0.09 -0.04 1.64 1.85 1xahA1 LEU 342 HB3 0.22 -0.02 -0.09 -0.04 1.64 1.71 1xahA1 LEU 342 HG 0.05 0.05 -0.11 -0.04 1.64 1.59 1xahA1 LEU 342 HD13 0.11 0.00 -0.08 -0.04 0.93 0.92 1xahA1 LEU 342 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.89 1xahA1 GLN 343 H -0.01 0.57 -0.14 -0.55 8.47 8.34 1xahA1 GLN 343 HA 0.08 0.05 0.46 -0.75 4.36 4.19 1xahA1 GLN 343 HB2 -0.01 0.08 0.06 -0.04 2.15 2.25 1xahA1 GLN 343 HB3 -0.10 0.08 0.16 -0.04 2.02 2.13 1xahA1 GLN 343 HG2 0.08 -0.02 -0.04 -0.04 2.40 2.38 1xahA1 GLN 343 HG3 0.04 -0.01 0.01 -0.04 2.39 2.40 1xahA1 GLN 343 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1xahA1 GLN 343 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1xahA1 HIS 344 H 0.00 0.47 -0.20 -0.55 8.41 8.14 1xahA1 HIS 344 HA 0.00 0.05 0.52 -0.75 4.63 4.46 1xahA1 HIS 344 HB2 -0.03 0.08 0.19 -0.04 3.26 3.47 1xahA1 HIS 344 HB3 -0.02 -0.03 0.03 -0.04 3.20 3.14 1xahA1 HIS 344 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1xahA1 HIS 344 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1xahA1 ALA 345 H 0.03 0.38 -0.32 -0.55 8.40 7.95 1xahA1 ALA 345 HA -0.07 0.04 0.40 -0.75 4.34 3.96 1xahA1 ALA 345 HB3 -0.39 0.03 0.05 -0.04 1.41 1.05 1xahA1 CYS 346 H 0.14 0.39 -0.39 -0.55 8.50 8.09 1xahA1 CYS 346 HA 0.17 0.04 0.57 -0.75 4.58 4.60 1xahA1 CYS 346 HB2 0.20 0.11 0.12 -0.04 2.97 3.35 1xahA1 CYS 346 HB3 0.13 0.10 0.09 -0.04 2.97 3.26 1xahA1 GLU 347 H 0.09 0.31 -0.26 -0.55 8.60 8.19 1xahA1 GLU 347 HA 0.04 0.04 0.39 -0.75 4.29 4.01 1xahA1 GLU 347 HB2 0.07 0.07 0.27 -0.04 2.09 2.45 1xahA1 GLU 347 HB3 -0.00 0.00 -0.02 -0.04 1.99 1.92 1xahA1 GLU 347 HG2 0.06 0.01 0.05 -0.04 2.34 2.42 1xahA1 GLU 347 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 1xahA1 GLN 348 H 0.02 0.52 -0.14 -0.55 8.47 8.32 1xahA1 GLN 348 HA -0.06 0.03 0.35 -0.75 4.36 3.93 1xahA1 GLN 348 HB2 0.00 0.10 0.11 -0.04 2.15 2.32 1xahA1 GLN 348 HB3 0.02 -0.06 -0.03 -0.04 2.02 1.90 1xahA1 GLN 348 HG2 -0.03 0.04 0.08 -0.04 2.40 2.45 1xahA1 GLN 348 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.34 1xahA1 GLN 348 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.86 1xahA1 GLN 348 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.59 1xahA1 LEU 349 H 0.07 0.31 -0.44 -0.55 8.37 7.76 1xahA1 LEU 349 HA 0.22 -0.01 0.43 -0.75 4.35 4.23 1xahA1 LEU 349 HB2 0.13 0.14 0.17 -0.04 1.64 2.04 1xahA1 LEU 349 HB3 0.13 0.10 0.09 -0.04 1.64 1.93 1xahA1 LEU 349 HG 0.17 0.01 -0.06 -0.04 1.64 1.73 1xahA1 LEU 349 HD13 0.21 -0.02 0.03 -0.04 0.93 1.10 1xahA1 LEU 349 HD23 0.14 -0.00 0.03 -0.04 0.89 1.02 1xahA1 LYS 350 H 0.06 0.54 -0.19 -0.55 8.42 8.28 1xahA1 LYS 350 HA 0.07 0.00 0.33 -0.75 4.32 3.97 1xahA1 LYS 350 HB2 0.03 0.14 0.09 -0.04 1.87 2.09 1xahA1 LYS 350 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 1xahA1 LYS 350 HG2 0.09 0.10 0.09 -0.04 1.46 1.69 1xahA1 LYS 350 HG3 0.06 -0.06 -0.00 -0.04 1.46 1.41 1xahA1 LYS 350 HD2 0.05 -0.01 0.01 -0.04 1.69 1.69 1xahA1 LYS 350 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.69 1xahA1 LYS 350 HE2 0.11 -0.02 -0.02 -0.04 2.99 3.02 1xahA1 LYS 350 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.97 1xahA1 THR 351 H -0.07 0.25 -0.76 -0.55 8.28 7.15 1xahA1 THR 351 HA -0.10 -0.01 0.37 -0.75 4.39 3.89 1xahA1 THR 351 HB -0.58 0.15 0.13 -0.04 4.32 3.98 1xahA1 THR 351 HG23 -0.35 -0.04 -0.13 -0.04 1.22 0.66 1xahA1 TYR 352 H -0.10 0.30 -0.26 -0.55 8.29 7.68 1xahA1 TYR 352 HA 0.03 0.06 0.33 -0.75 4.56 4.22 1xahA1 TYR 352 HB2 0.04 0.17 0.10 -0.04 3.06 3.34 1xahA1 TYR 352 HB3 0.04 -0.05 0.05 -0.04 2.98 2.97 1xahA1 TYR 352 HD2 0.04 0.05 0.00 -0.04 7.15 7.21 1xahA1 TYR 352 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.74