============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 16 0.840 20.488 63.451 4.565 -99.200 -91.000 PHE 20 1.000 12.412 60.735 -1.522 -99.200 -91.000 TYR 26 0.840 6.155 66.107 -3.220 -99.200 -91.000 HIS 29 0.900 5.247 76.599 1.140 -99.200 -91.000 PHE 36 1.000 13.316 75.008 2.229 -99.200 -91.000 HIS 37 0.900 8.345 78.897 -1.326 -99.200 -91.000 HIS 39 0.900 5.755 79.595 5.317 -99.200 -91.000 TYR 40 0.840 8.878 83.235 14.391 -99.200 -91.000 TYR 62 0.840 6.195 64.090 4.242 -99.200 -91.000 HIS 69 0.900 16.922 60.266 26.125 -99.200 -91.000 PHE 74 1.000 22.021 71.801 26.779 -99.200 -91.000 TYR 79 0.840 9.867 75.057 23.018 -99.200 -91.000 PHE 97 1.000 -10.600 77.249 11.303 -99.200 -91.000 PHE 106 1.000 0.003 64.869 10.992 -99.200 -91.000 TYR 107 0.840 6.136 60.094 8.793 -99.200 -91.000 TYR 115 0.840 8.778 49.681 20.213 -99.200 -91.000 PHE 129 1.000 4.192 52.352 20.799 -99.200 -91.000 TYR 130 0.840 6.664 50.797 31.379 -99.200 -91.000 TYR 135 0.840 11.703 62.770 22.568 -99.200 -91.000 TYR 141 0.840 -1.663 64.394 22.789 -99.200 -91.000 TYR 143 0.840 1.557 54.979 17.619 -99.200 -91.000 TRP 144 1.040 -1.581 55.572 21.771 -99.200 -91.000 TRP6 144 1.020 -3.087 53.973 20.880 -99.200 -91.000 TYR 149 0.840 -7.756 64.807 15.421 -99.200 -91.000 TYR 153 0.840 -12.274 63.636 14.045 -99.200 -91.000 TYR 156 0.840 -2.879 58.288 3.578 -99.200 -91.000 PHE 163 1.000 12.989 50.152 16.302 -99.200 -91.000 HIS 165 0.900 16.385 58.147 11.691 -99.200 -91.000 PHE 174 1.000 21.250 61.497 18.019 -99.200 -91.000 TYR 195 0.840 38.814 57.604 28.103 -99.200 -91.000 TRP 205 1.040 23.698 52.586 15.000 -99.200 -91.000 TRP6 205 1.020 25.485 51.240 15.774 -99.200 -91.000 HIS 207 0.900 22.284 57.656 4.847 -99.200 -91.000 TYR 211 0.840 15.725 54.147 8.878 -99.200 -91.000 TRP 216 1.040 7.109 60.550 -1.503 -99.200 -91.000 TRP6 216 1.020 7.451 58.737 -2.995 -99.200 -91.000 PHE 227 1.000 3.623 50.377 6.828 -99.200 -91.000 TYR 235 0.840 26.499 45.661 11.236 -99.200 -91.000 PHE 240 1.000 29.282 53.610 13.752 -99.200 -91.000 PHE 254 1.000 38.344 46.786 19.864 -99.200 -91.000 HIS 271 0.900 50.599 58.030 2.274 -99.200 -91.000 TYR 289 0.840 28.852 58.950 30.756 -99.200 -91.000 PHE 290 1.000 31.167 48.033 31.225 -99.200 -91.000 HIS 305 0.900 10.621 43.246 1.477 -99.200 -91.000 TRP 310 1.040 12.052 51.721 3.111 -99.200 -91.000 TRP6 310 1.020 12.829 50.950 5.208 -99.200 -91.000 HIS 334 0.900 40.079 72.833 12.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1db3A1 SER 1 HA -0.04 -0.09 0.17 -0.75 4.49 3.78 1db3A1 SER 1 HB2 -0.06 -0.02 0.14 -0.04 3.95 3.97 1db3A1 SER 1 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 1db3A1 LYS 2 H -0.21 0.08 0.09 -0.55 8.42 7.82 1db3A1 LYS 2 HA -0.10 0.11 0.60 -0.75 4.32 4.18 1db3A1 LYS 2 HB2 -1.06 -0.02 0.06 -0.04 1.87 0.81 1db3A1 LYS 2 HB3 -0.48 -0.01 0.04 -0.04 1.79 1.30 1db3A1 LYS 2 HG2 -0.12 0.05 0.05 -0.04 1.46 1.40 1db3A1 LYS 2 HG3 -0.18 -0.04 0.03 -0.04 1.46 1.23 1db3A1 LYS 2 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 1db3A1 LYS 2 HD3 -0.24 -0.01 -0.01 -0.04 1.68 1.37 1db3A1 LYS 2 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1db3A1 LYS 2 HE3 0.02 0.06 0.01 -0.04 2.99 3.03 1db3A1 VAL 3 H 0.03 0.14 0.31 -0.55 8.24 8.18 1db3A1 VAL 3 HA 0.21 0.29 1.17 -0.75 4.13 5.05 1db3A1 VAL 3 HB 0.07 -0.04 0.17 -0.04 2.12 2.28 1db3A1 VAL 3 HG13 0.15 0.03 -0.14 -0.04 0.97 0.96 1db3A1 VAL 3 HG23 0.08 0.05 -0.07 -0.04 0.95 0.98 1db3A1 ALA 4 H 0.34 0.68 0.41 -0.55 8.40 9.29 1db3A1 ALA 4 HA 0.26 0.29 1.15 -0.75 4.34 5.28 1db3A1 ALA 4 HB3 0.40 -0.02 -0.07 -0.04 1.41 1.69 1db3A1 LEU 5 H 0.20 0.64 0.43 -0.55 8.37 9.09 1db3A1 LEU 5 HA 0.18 0.27 0.98 -0.75 4.35 5.03 1db3A1 LEU 5 HB2 0.05 0.06 -0.05 -0.04 1.64 1.66 1db3A1 LEU 5 HB3 0.09 -0.00 0.14 -0.04 1.64 1.83 1db3A1 LEU 5 HG 0.09 -0.08 -0.38 -0.04 1.64 1.23 1db3A1 LEU 5 HD13 0.05 0.03 -0.21 -0.04 0.93 0.76 1db3A1 LEU 5 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 1db3A1 ILE 6 H 0.16 0.65 0.37 -0.55 8.25 8.89 1db3A1 ILE 6 HA 0.21 0.20 1.08 -0.75 4.18 4.91 1db3A1 ILE 6 HB 0.15 -0.05 0.11 -0.04 1.89 2.06 1db3A1 ILE 6 HG12 0.14 0.03 -0.18 -0.04 1.49 1.44 1db3A1 ILE 6 HG13 0.17 0.04 -0.34 -0.04 1.21 1.04 1db3A1 ILE 6 HG23 0.11 -0.01 -0.22 -0.04 0.93 0.77 1db3A1 ILE 6 HD13 0.04 -0.00 -0.19 -0.04 0.88 0.69 1db3A1 THR 7 H 0.13 0.66 0.38 -0.55 8.28 8.89 1db3A1 THR 7 HA 0.08 0.08 0.88 -0.75 4.39 4.68 1db3A1 THR 7 HB 0.06 -0.03 0.03 -0.04 4.32 4.35 1db3A1 THR 7 HG23 0.08 0.02 -0.12 -0.04 1.22 1.16 1db3A1 GLY 8 H 0.07 0.37 0.08 -0.55 8.43 8.41 1db3A1 GLY 8 HA2 0.07 -0.17 0.27 -0.51 4.01 3.67 1db3A1 GLY 8 HA3 0.08 0.19 0.48 -0.51 4.01 4.25 1db3A1 VAL 9 H 0.10 0.55 0.01 -0.55 8.24 8.35 1db3A1 VAL 9 HA 0.10 0.07 0.11 -0.75 4.13 3.65 1db3A1 VAL 9 HB 0.15 0.16 0.06 -0.04 2.12 2.45 1db3A1 VAL 9 HG13 0.18 -0.01 -0.34 -0.04 0.97 0.76 1db3A1 VAL 9 HG23 0.29 0.02 -0.15 -0.04 0.95 1.08 1db3A1 THR 10 H 0.06 -0.04 -0.36 -0.55 8.28 7.40 1db3A1 THR 10 HA 0.00 0.31 0.83 -0.75 4.39 4.78 1db3A1 THR 10 HB 0.00 0.06 0.11 -0.04 4.32 4.45 1db3A1 THR 10 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 1db3A1 GLY 11 H 0.04 0.31 -0.20 -0.55 8.43 8.02 1db3A1 GLY 11 HA2 0.00 0.18 0.60 -0.51 4.01 4.28 1db3A1 GLY 11 HA3 0.03 0.00 0.35 -0.51 4.01 3.88 1db3A1 GLN 12 H -0.03 0.10 0.12 -0.55 8.47 8.12 1db3A1 GLN 12 HA -0.07 0.17 0.32 -0.75 4.36 4.02 1db3A1 GLN 12 HB2 -0.08 0.12 -0.09 -0.04 2.15 2.06 1db3A1 GLN 12 HB3 -0.08 -0.08 0.12 -0.04 2.02 1.94 1db3A1 GLN 12 HG2 0.13 0.05 -0.45 -0.04 2.40 2.08 1db3A1 GLN 12 HG3 0.14 -0.02 -0.19 -0.04 2.39 2.28 1db3A1 GLN 12 HE21 -0.53 0.40 0.05 -0.04 6.97 6.86 1db3A1 GLN 12 HE22 -0.24 -0.02 -0.06 -0.04 7.69 7.33 1db3A1 ASP 13 H 0.06 0.07 -0.10 -0.55 8.40 7.88 1db3A1 ASP 13 HA 0.17 0.06 0.30 -0.75 4.63 4.41 1db3A1 ASP 13 HB2 0.13 0.02 0.01 -0.04 2.71 2.82 1db3A1 ASP 13 HB3 0.12 0.10 -0.08 -0.04 2.70 2.80 1db3A1 GLY 14 H 0.06 0.01 -0.35 -0.55 8.43 7.60 1db3A1 GLY 14 HA2 0.04 0.06 0.31 -0.51 4.01 3.91 1db3A1 GLY 14 HA3 0.05 0.17 0.16 -0.51 4.01 3.88 1db3A1 SER 15 H -0.03 0.55 -0.33 -0.55 8.46 8.10 1db3A1 SER 15 HA -0.09 0.11 0.36 -0.75 4.49 4.12 1db3A1 SER 15 HB2 -0.21 -0.04 -0.01 -0.04 3.95 3.65 1db3A1 SER 15 HB3 -0.12 0.07 -0.00 -0.04 3.93 3.84 1db3A1 TYR 16 H -0.00 0.42 -0.21 -0.55 8.29 7.95 1db3A1 TYR 16 HA -0.01 0.05 0.40 -0.75 4.56 4.25 1db3A1 TYR 16 HB2 -0.00 0.06 0.03 -0.04 3.06 3.11 1db3A1 TYR 16 HB3 0.01 -0.03 -0.10 -0.04 2.98 2.81 1db3A1 TYR 16 HD2 0.01 0.05 -0.08 -0.04 7.15 7.09 1db3A1 TYR 16 HE2 -0.01 -0.06 -0.05 -0.04 6.85 6.69 1db3A1 LEU 17 H 0.06 0.59 -0.22 -0.55 8.37 8.25 1db3A1 LEU 17 HA -0.05 0.01 0.42 -0.75 4.35 3.97 1db3A1 LEU 17 HB2 -0.13 -0.07 0.05 -0.04 1.64 1.45 1db3A1 LEU 17 HB3 -0.07 0.07 0.08 -0.04 1.64 1.68 1db3A1 LEU 17 HG -0.29 0.03 -0.31 -0.04 1.64 1.02 1db3A1 LEU 17 HD13 -0.38 0.00 -0.03 -0.04 0.93 0.48 1db3A1 LEU 17 HD23 -0.72 -0.01 -0.12 -0.04 0.89 -0.00 1db3A1 ALA 18 H 0.01 0.70 -0.17 -0.55 8.40 8.40 1db3A1 ALA 18 HA 0.04 0.03 0.32 -0.75 4.34 3.97 1db3A1 ALA 18 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 1db3A1 GLU 19 H 0.00 0.41 -0.30 -0.55 8.60 8.17 1db3A1 GLU 19 HA -0.04 0.03 0.39 -0.75 4.29 3.92 1db3A1 GLU 19 HB2 0.08 0.08 0.16 -0.04 2.09 2.37 1db3A1 GLU 19 HB3 0.04 -0.03 -0.06 -0.04 1.99 1.89 1db3A1 GLU 19 HG2 -0.05 -0.01 -0.00 -0.04 2.34 2.23 1db3A1 GLU 19 HG3 -0.08 0.09 0.01 -0.04 2.34 2.32 1db3A1 PHE 20 H 0.15 0.53 -0.11 -0.55 8.34 8.36 1db3A1 PHE 20 HA -0.13 -0.02 0.35 -0.75 4.62 4.07 1db3A1 PHE 20 HB2 -0.09 -0.02 0.09 -0.04 3.15 3.09 1db3A1 PHE 20 HB3 -0.18 0.11 0.13 -0.04 3.06 3.09 1db3A1 PHE 20 HD2 -0.28 0.00 -0.12 -0.04 7.28 6.84 1db3A1 PHE 20 HE2 -0.75 0.00 -0.05 -0.04 7.38 6.54 1db3A1 PHE 20 HZ -0.48 0.03 -0.03 -0.04 7.32 6.80 1db3A1 LEU 21 H -0.03 0.60 -0.25 -0.55 8.37 8.14 1db3A1 LEU 21 HA -0.47 0.05 0.40 -0.75 4.35 3.58 1db3A1 LEU 21 HB2 -0.14 0.07 -0.01 -0.04 1.64 1.52 1db3A1 LEU 21 HB3 -0.58 -0.02 -0.10 -0.04 1.64 0.90 1db3A1 LEU 21 HG -0.16 0.14 -0.02 -0.04 1.64 1.56 1db3A1 LEU 21 HD13 -0.27 -0.02 -0.17 -0.04 0.93 0.42 1db3A1 LEU 21 HD23 -0.52 -0.01 -0.12 -0.04 0.89 0.20 1db3A1 LEU 22 H -0.04 0.55 -0.14 -0.55 8.37 8.19 1db3A1 LEU 22 HA 0.06 0.19 0.43 -0.75 4.35 4.28 1db3A1 LEU 22 HB2 -0.03 0.04 0.17 -0.04 1.64 1.79 1db3A1 LEU 22 HB3 -0.00 -0.07 -0.00 -0.04 1.64 1.52 1db3A1 LEU 22 HG 0.08 0.11 0.02 -0.04 1.64 1.81 1db3A1 LEU 22 HD13 -0.03 -0.05 -0.13 -0.04 0.93 0.68 1db3A1 LEU 22 HD23 0.10 0.03 -0.09 -0.04 0.89 0.89 1db3A1 GLU 23 H -0.11 0.60 -0.14 -0.55 8.60 8.40 1db3A1 GLU 23 HA -0.08 -0.02 0.37 -0.75 4.29 3.81 1db3A1 GLU 23 HB2 -0.12 -0.00 0.10 -0.04 2.09 2.03 1db3A1 GLU 23 HB3 -0.28 0.19 0.09 -0.04 1.99 1.95 1db3A1 GLU 23 HG2 -0.09 -0.04 0.06 -0.04 2.34 2.22 1db3A1 GLU 23 HG3 -0.13 -0.09 -0.01 -0.04 2.34 2.08 1db3A1 LYS 24 H -0.20 0.25 -0.51 -0.55 8.42 7.41 1db3A1 LYS 24 HA -0.12 0.06 0.57 -0.75 4.32 4.07 1db3A1 LYS 24 HB2 -0.14 0.08 0.11 -0.04 1.87 1.88 1db3A1 LYS 24 HB3 0.05 -0.03 0.13 -0.04 1.79 1.90 1db3A1 LYS 24 HG2 -0.36 -0.04 0.02 -0.04 1.46 1.04 1db3A1 LYS 24 HG3 -0.64 0.01 -0.03 -0.04 1.46 0.75 1db3A1 LYS 24 HD2 -1.18 0.00 -0.08 -0.04 1.69 0.39 1db3A1 LYS 24 HD3 -0.67 0.00 -0.03 -0.04 1.68 0.94 1db3A1 LYS 24 HE2 -1.60 -0.03 -0.05 -0.04 2.99 1.27 1db3A1 LYS 24 HE3 -2.14 -0.04 -0.06 -0.04 2.99 0.70 1db3A1 GLY 25 H 0.01 0.57 -0.53 -0.55 8.43 7.94 1db3A1 GLY 25 HA2 0.04 -0.00 0.32 -0.51 4.01 3.85 1db3A1 GLY 25 HA3 0.03 0.03 0.59 -0.51 4.01 4.15 1db3A1 TYR 26 H 0.31 0.41 -0.05 -0.55 8.29 8.40 1db3A1 TYR 26 HA 0.07 0.17 0.49 -0.75 4.56 4.53 1db3A1 TYR 26 HB2 0.06 -0.05 -0.29 -0.04 3.06 2.73 1db3A1 TYR 26 HB3 0.11 0.05 -0.27 -0.04 2.98 2.84 1db3A1 TYR 26 HD2 0.09 0.03 -0.26 -0.04 7.15 6.97 1db3A1 TYR 26 HE2 0.21 0.00 -0.12 -0.04 6.85 6.90 1db3A1 GLU 27 H 0.20 0.63 0.35 -0.55 8.60 9.24 1db3A1 GLU 27 HA 0.14 0.14 0.81 -0.75 4.29 4.63 1db3A1 GLU 27 HB2 0.14 0.02 0.11 -0.04 2.09 2.32 1db3A1 GLU 27 HB3 0.18 0.05 0.23 -0.04 1.99 2.41 1db3A1 GLU 27 HG2 0.34 -0.08 -0.20 -0.04 2.34 2.36 1db3A1 GLU 27 HG3 0.26 0.00 0.00 -0.04 2.34 2.57 1db3A1 VAL 28 H 0.10 0.70 0.30 -0.55 8.24 8.79 1db3A1 VAL 28 HA 0.23 0.23 1.15 -0.75 4.13 4.99 1db3A1 VAL 28 HB 0.25 -0.04 0.09 -0.04 2.12 2.38 1db3A1 VAL 28 HG13 0.20 -0.04 -0.23 -0.04 0.97 0.85 1db3A1 VAL 28 HG23 0.14 0.03 -0.31 -0.04 0.95 0.77 1db3A1 HIS 29 H 0.28 0.79 0.44 -0.55 8.41 9.37 1db3A1 HIS 29 HA -0.06 0.25 1.10 -0.75 4.63 5.16 1db3A1 HIS 29 HB2 0.08 0.03 0.17 -0.04 3.26 3.51 1db3A1 HIS 29 HB3 0.16 -0.06 0.03 -0.04 3.20 3.29 1db3A1 HIS 29 HD2 0.13 0.08 -0.20 -0.04 6.97 6.94 1db3A1 HIS 29 HE1 -0.22 -0.00 -0.11 -0.04 7.75 7.37 1db3A1 GLY 30 H -0.01 0.67 0.49 -0.55 8.43 9.04 1db3A1 GLY 30 HA2 0.12 0.24 1.02 -0.51 4.01 4.88 1db3A1 GLY 30 HA3 0.10 -0.05 0.39 -0.51 4.01 3.93 1db3A1 ILE 31 H 0.10 0.51 0.45 -0.55 8.25 8.76 1db3A1 ILE 31 HA 0.08 0.27 0.83 -0.75 4.18 4.61 1db3A1 ILE 31 HB 0.02 0.20 0.04 -0.04 1.89 2.11 1db3A1 ILE 31 HG12 0.06 0.05 0.04 -0.04 1.49 1.60 1db3A1 ILE 31 HG13 0.05 -0.10 -0.08 -0.04 1.21 1.04 1db3A1 ILE 31 HG23 0.08 0.00 -0.27 -0.04 0.93 0.70 1db3A1 ILE 31 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 1db3A1 LYS 32 H 0.03 0.25 0.22 -0.55 8.42 8.37 1db3A1 LYS 32 HA 0.06 -0.12 0.59 -0.75 4.32 4.10 1db3A1 LYS 32 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 1db3A1 LYS 32 HB3 0.04 -0.01 0.12 -0.04 1.79 1.90 1db3A1 LYS 32 HG2 0.07 -0.03 -0.01 -0.04 1.46 1.45 1db3A1 LYS 32 HG3 0.05 0.06 0.10 -0.04 1.46 1.63 1db3A1 LYS 32 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1db3A1 LYS 32 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1db3A1 LYS 32 HE2 0.07 0.01 -0.03 -0.04 2.99 2.99 1db3A1 LYS 32 HE3 0.07 0.03 -0.03 -0.04 2.99 3.01 1db3A1 ARG 33 H 0.06 0.11 0.09 -0.55 8.46 8.16 1db3A1 ARG 33 HA 0.06 0.29 0.64 -0.75 4.34 4.58 1db3A1 ARG 33 HB2 0.07 0.10 0.02 -0.04 1.90 2.05 1db3A1 ARG 33 HB3 0.07 -0.05 0.09 -0.04 1.80 1.87 1db3A1 ARG 33 HG2 0.09 -0.02 -0.15 -0.04 1.67 1.55 1db3A1 ARG 33 HG3 0.11 0.01 -0.00 -0.04 1.67 1.74 1db3A1 ARG 33 HD2 0.07 0.09 0.01 -0.04 3.22 3.35 1db3A1 ARG 33 HD3 0.08 0.06 -0.04 -0.04 3.22 3.28 1db3A1 PRO 55 HA -0.02 -0.01 0.24 -0.51 4.44 4.14 1db3A1 PRO 55 HB2 -0.00 0.07 0.03 -0.04 2.28 2.33 1db3A1 PRO 55 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 1db3A1 PRO 55 HG2 0.00 -0.36 0.15 -0.04 2.03 1.78 1db3A1 PRO 55 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1db3A1 PRO 55 HD2 0.01 -0.01 0.05 -0.04 3.68 3.69 1db3A1 PRO 55 HD3 -0.02 0.01 0.05 -0.04 3.65 3.64 1db3A1 LYS 56 H -0.01 0.15 0.09 -0.55 8.42 8.09 1db3A1 LYS 56 HA -0.01 0.19 0.74 -0.75 4.32 4.49 1db3A1 PHE 57 H -0.14 0.13 -0.29 -0.55 8.34 7.48 1db3A1 PHE 57 HA -0.20 0.34 1.03 -0.75 4.62 5.03 1db3A1 PHE 57 HB2 -0.10 -0.02 -0.01 -0.04 3.15 2.97 1db3A1 PHE 57 HB3 -0.15 -0.02 0.07 -0.04 3.06 2.92 1db3A1 PHE 57 HD2 -0.06 0.01 -0.13 -0.04 7.28 7.05 1db3A1 PHE 57 HE2 -0.01 -0.05 0.24 -0.04 7.38 7.52 1db3A1 PHE 57 HZ 0.01 -0.10 -0.72 -0.04 7.32 6.47 1db3A1 HIS 58 H -0.86 0.79 0.41 -0.55 8.41 8.20 1db3A1 HIS 58 HA -0.32 0.13 1.01 -0.75 4.63 4.69 1db3A1 HIS 58 HB2 -0.63 -0.05 0.06 -0.04 3.26 2.61 1db3A1 HIS 58 HB3 -0.34 0.00 -0.03 -0.04 3.20 2.79 1db3A1 HIS 58 HD2 -0.79 0.06 -0.31 -0.04 6.97 5.88 1db3A1 HIS 58 HE1 -0.04 0.02 -0.06 -0.04 7.75 7.62 1db3A1 LEU 59 H -0.17 0.19 0.14 -0.55 8.37 7.97 1db3A1 LEU 59 HA -0.11 0.15 0.87 -0.75 4.35 4.51 1db3A1 LEU 59 HB2 0.13 -0.01 -0.38 -0.04 1.64 1.34 1db3A1 LEU 59 HB3 0.02 -0.00 -0.00 -0.04 1.64 1.62 1db3A1 LEU 59 HG 0.07 0.06 -0.26 -0.04 1.64 1.46 1db3A1 LEU 59 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 1db3A1 LEU 59 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.78 1db3A1 HIS 60 H 0.14 0.61 0.42 -0.55 8.41 9.03 1db3A1 HIS 60 HA 0.08 0.16 0.94 -0.75 4.63 5.06 1db3A1 HIS 60 HB2 0.05 0.01 0.02 -0.04 3.26 3.31 1db3A1 HIS 60 HB3 0.07 0.03 0.05 -0.04 3.20 3.31 1db3A1 HIS 60 HD2 0.11 0.01 -0.09 -0.04 6.97 6.96 1db3A1 HIS 60 HE1 0.07 0.04 -0.07 -0.04 7.75 7.74 1db3A1 TYR 61 H 0.27 0.15 0.17 -0.55 8.29 8.33 1db3A1 TYR 61 HA 0.07 0.08 0.68 -0.75 4.56 4.64 1db3A1 TYR 61 HB2 0.05 0.05 0.10 -0.04 3.06 3.22 1db3A1 TYR 61 HB3 0.06 0.01 0.11 -0.04 2.98 3.12 1db3A1 TYR 61 HD2 0.04 0.02 -0.11 -0.04 7.15 7.06 1db3A1 TYR 61 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.81 1db3A1 GLY 62 H -0.83 0.13 0.17 -0.55 8.43 7.36 1db3A1 GLY 62 HA2 -0.29 -0.06 0.35 -0.51 4.01 3.50 1db3A1 GLY 62 HA3 -0.07 0.23 0.79 -0.51 4.01 4.44 1db3A1 ASP 63 H -0.07 -0.05 0.18 -0.55 8.40 7.92 1db3A1 ASP 63 HA -0.02 0.42 0.88 -0.75 4.63 5.15 1db3A1 ASP 63 HB2 0.06 0.00 0.18 -0.04 2.71 2.92 1db3A1 ASP 63 HB3 -0.01 0.06 -0.10 -0.04 2.70 2.61 1db3A1 LEU 64 H -0.02 0.05 0.10 -0.55 8.37 7.95 1db3A1 LEU 64 HA -0.01 0.06 0.28 -0.75 4.35 3.93 1db3A1 LEU 64 HB2 -0.02 0.38 0.38 -0.04 1.64 2.33 1db3A1 LEU 64 HB3 -0.01 -0.01 0.25 -0.04 1.64 1.83 1db3A1 LEU 64 HG 0.02 -0.07 -0.42 -0.04 1.64 1.12 1db3A1 LEU 64 HD13 0.04 0.01 -0.09 -0.04 0.93 0.84 1db3A1 LEU 64 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1db3A1 SER 65 H -0.01 -0.07 -0.25 -0.55 8.46 7.58 1db3A1 SER 65 HA -0.05 0.30 0.70 -0.75 4.49 4.69 1db3A1 SER 65 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 1db3A1 SER 65 HB3 -0.04 0.04 -0.07 -0.04 3.93 3.82 1db3A1 ASP 66 H 0.00 -0.04 -0.13 -0.55 8.40 7.68 1db3A1 ASP 66 HA 0.00 0.23 0.85 -0.75 4.63 4.96 1db3A1 ASP 66 HB2 0.05 0.08 -0.02 -0.04 2.71 2.77 1db3A1 ASP 66 HB3 0.03 -0.06 0.18 -0.04 2.70 2.82 1db3A1 THR 67 H -0.02 0.29 0.08 -0.55 8.28 8.08 1db3A1 THR 67 HA -0.05 0.10 0.25 -0.75 4.39 3.94 1db3A1 THR 67 HB -0.06 -0.02 0.09 -0.04 4.32 4.29 1db3A1 THR 67 HG23 -0.10 0.04 -0.10 -0.04 1.22 1.02 1db3A1 SER 68 H -0.04 0.07 -0.15 -0.55 8.46 7.79 1db3A1 SER 68 HA -0.09 0.16 0.40 -0.75 4.49 4.20 1db3A1 SER 68 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 1db3A1 SER 68 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.85 1db3A1 ASN 69 H -0.00 0.03 -0.24 -0.55 8.53 7.77 1db3A1 ASN 69 HA 0.02 0.13 0.43 -0.75 4.76 4.58 1db3A1 ASN 69 HB2 0.06 -0.02 0.08 -0.04 2.88 2.96 1db3A1 ASN 69 HB3 0.04 -0.05 0.14 -0.04 2.79 2.88 1db3A1 ASN 69 HD21 0.11 0.50 0.10 -0.04 7.03 7.70 1db3A1 ASN 69 HD22 0.05 -0.21 -0.00 -0.04 7.74 7.53 1db3A1 LEU 70 H -0.02 0.46 -0.11 -0.55 8.37 8.16 1db3A1 LEU 70 HA -0.03 0.10 0.44 -0.75 4.35 4.11 1db3A1 LEU 70 HB2 -0.02 0.06 -0.01 -0.04 1.64 1.63 1db3A1 LEU 70 HB3 -0.01 -0.16 0.02 -0.04 1.64 1.44 1db3A1 LEU 70 HG -0.03 0.07 -0.00 -0.04 1.64 1.63 1db3A1 LEU 70 HD13 -0.03 0.02 -0.30 -0.04 0.93 0.58 1db3A1 LEU 70 HD23 -0.01 -0.06 -0.16 -0.04 0.89 0.61 1db3A1 THR 71 H -0.06 0.49 -0.18 -0.55 8.28 7.98 1db3A1 THR 71 HA -0.05 0.07 0.41 -0.75 4.39 4.07 1db3A1 THR 71 HB -0.15 0.01 0.09 -0.04 4.32 4.24 1db3A1 THR 71 HG23 -0.21 0.00 -0.03 -0.04 1.22 0.95 1db3A1 ARG 72 H -0.04 0.43 -0.20 -0.55 8.46 8.10 1db3A1 ARG 72 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1db3A1 ARG 72 HB2 -0.01 0.09 0.16 -0.04 1.90 2.10 1db3A1 ARG 72 HB3 -0.01 0.10 0.17 -0.04 1.80 2.02 1db3A1 ARG 72 HG2 0.01 0.01 -0.08 -0.04 1.67 1.57 1db3A1 ARG 72 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1db3A1 ARG 72 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1db3A1 ARG 72 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1db3A1 ILE 73 H -0.05 0.44 -0.19 -0.55 8.25 7.90 1db3A1 ILE 73 HA -0.14 0.03 0.41 -0.75 4.18 3.72 1db3A1 ILE 73 HB -0.11 0.06 0.13 -0.04 1.89 1.92 1db3A1 ILE 73 HG12 -0.13 -0.03 0.02 -0.04 1.49 1.31 1db3A1 ILE 73 HG13 -0.03 0.19 0.11 -0.04 1.21 1.44 1db3A1 ILE 73 HG23 -0.46 -0.01 -0.18 -0.04 0.93 0.25 1db3A1 ILE 73 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1db3A1 LEU 74 H -0.06 0.55 -0.14 -0.55 8.37 8.17 1db3A1 LEU 74 HA -0.07 0.00 0.40 -0.75 4.35 3.93 1db3A1 LEU 74 HB2 -0.01 0.06 0.11 -0.04 1.64 1.76 1db3A1 LEU 74 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.57 1db3A1 LEU 74 HG -0.02 -0.04 -0.01 -0.04 1.64 1.52 1db3A1 LEU 74 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 1db3A1 LEU 74 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 1db3A1 ARG 75 H -0.02 0.53 -0.25 -0.55 8.46 8.17 1db3A1 ARG 75 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1db3A1 ARG 75 HB2 0.03 0.03 0.09 -0.04 1.90 2.01 1db3A1 ARG 75 HB3 0.01 0.07 0.14 -0.04 1.80 1.98 1db3A1 ARG 75 HG2 0.02 0.04 0.04 -0.04 1.67 1.73 1db3A1 ARG 75 HG3 0.06 -0.04 0.01 -0.04 1.67 1.66 1db3A1 ARG 75 HD2 0.04 -0.09 -0.03 -0.04 3.22 3.10 1db3A1 ARG 75 HD3 0.02 0.03 -0.10 -0.04 3.22 3.13 1db3A1 GLU 76 H -0.05 0.42 -0.16 -0.55 8.60 8.27 1db3A1 GLU 76 HA -0.02 0.05 0.49 -0.75 4.29 4.06 1db3A1 GLU 76 HB2 -0.05 0.03 0.12 -0.04 2.09 2.15 1db3A1 GLU 76 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.89 1db3A1 GLU 76 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.27 1db3A1 GLU 76 HG3 -0.00 0.13 0.04 -0.04 2.34 2.46 1db3A1 VAL 77 H -0.14 0.51 -0.10 -0.55 8.24 7.96 1db3A1 VAL 77 HA -0.24 0.07 0.50 -0.75 4.13 3.70 1db3A1 VAL 77 HB -0.21 0.00 0.05 -0.04 2.12 1.93 1db3A1 VAL 77 HG13 -0.31 -0.02 -0.27 -0.04 0.97 0.33 1db3A1 VAL 77 HG23 -0.63 -0.02 -0.05 -0.04 0.95 0.20 1db3A1 GLN 78 H -0.06 0.66 -0.04 -0.55 8.47 8.49 1db3A1 GLN 78 HA -0.01 0.00 0.28 -0.75 4.36 3.88 1db3A1 GLN 78 HB2 -0.01 0.15 -0.06 -0.04 2.15 2.19 1db3A1 GLN 78 HB3 -0.00 -0.07 0.14 -0.04 2.02 2.05 1db3A1 GLN 78 HG2 -0.02 0.16 -0.27 -0.04 2.40 2.24 1db3A1 GLN 78 HG3 -0.01 -0.09 -0.07 -0.04 2.39 2.19 1db3A1 GLN 78 HE21 0.01 -0.09 0.03 -0.04 6.97 6.88 1db3A1 GLN 78 HE22 -0.00 0.33 0.15 -0.04 7.69 8.12 1db3A1 PRO 79 HA 0.05 0.08 0.34 -0.51 4.44 4.40 1db3A1 PRO 79 HB2 0.07 0.11 -0.12 -0.04 2.28 2.31 1db3A1 PRO 79 HB3 0.04 -0.05 -0.17 -0.04 2.02 1.79 1db3A1 PRO 79 HG2 0.04 0.04 -0.11 -0.04 2.03 1.95 1db3A1 PRO 79 HG3 0.02 -0.08 -0.08 -0.04 2.03 1.85 1db3A1 PRO 79 HD2 -0.00 0.11 0.09 -0.04 3.68 3.83 1db3A1 PRO 79 HD3 -0.05 0.01 -0.01 -0.04 3.65 3.56 1db3A1 ASP 80 H 0.08 0.47 0.43 -0.55 8.40 8.84 1db3A1 ASP 80 HA 0.02 0.23 0.60 -0.75 4.63 4.73 1db3A1 ASP 80 HB2 0.08 -0.04 0.25 -0.04 2.71 2.96 1db3A1 ASP 80 HB3 0.02 0.03 0.17 -0.04 2.70 2.89 1db3A1 GLU 81 H 0.13 0.31 0.29 -0.55 8.60 8.78 1db3A1 GLU 81 HA -0.03 0.29 1.00 -0.75 4.29 4.79 1db3A1 GLU 81 HB2 0.32 -0.07 0.05 -0.04 2.09 2.35 1db3A1 GLU 81 HB3 -0.12 -0.06 -0.07 -0.04 1.99 1.70 1db3A1 GLU 81 HG2 -0.06 0.06 0.01 -0.04 2.34 2.31 1db3A1 GLU 81 HG3 0.07 0.10 -0.37 -0.04 2.34 2.10 1db3A1 VAL 82 H -0.16 0.74 0.36 -0.55 8.24 8.63 1db3A1 VAL 82 HA 0.05 0.19 1.09 -0.75 4.13 4.71 1db3A1 VAL 82 HB 0.15 0.04 0.07 -0.04 2.12 2.34 1db3A1 VAL 82 HG13 0.09 -0.04 -0.23 -0.04 0.97 0.75 1db3A1 VAL 82 HG23 0.09 0.00 -0.22 -0.04 0.95 0.79 1db3A1 TYR 83 H 0.17 0.73 0.35 -0.55 8.29 8.99 1db3A1 TYR 83 HA 0.04 0.20 0.98 -0.75 4.56 5.01 1db3A1 TYR 83 HB2 0.06 -0.04 0.20 -0.04 3.06 3.24 1db3A1 TYR 83 HB3 0.08 -0.08 -0.04 -0.04 2.98 2.90 1db3A1 TYR 83 HD2 -0.08 -0.00 -0.18 -0.04 7.15 6.85 1db3A1 TYR 83 HE2 -0.03 0.07 -0.32 -0.04 6.85 6.53 1db3A1 ASN 84 H -0.23 0.87 0.25 -0.55 8.53 8.87 1db3A1 ASN 84 HA 0.05 0.04 0.71 -0.75 4.76 4.81 1db3A1 ASN 84 HB2 -0.11 0.02 0.03 -0.04 2.88 2.78 1db3A1 ASN 84 HB3 -0.27 0.04 0.30 -0.04 2.79 2.83 1db3A1 ASN 84 HD21 0.08 -0.01 -0.17 -0.04 7.03 6.89 1db3A1 ASN 84 HD22 0.07 0.03 -0.07 -0.04 7.74 7.73 1db3A1 LEU 85 H 0.11 0.44 0.20 -0.55 8.37 8.58 1db3A1 LEU 85 HA 0.13 0.02 0.72 -0.75 4.35 4.47 1db3A1 LEU 85 HB2 0.12 0.43 0.19 -0.04 1.64 2.33 1db3A1 LEU 85 HB3 0.12 -0.10 0.00 -0.04 1.64 1.63 1db3A1 LEU 85 HG 0.16 -0.11 -0.10 -0.04 1.64 1.55 1db3A1 LEU 85 HD13 0.28 0.02 -0.35 -0.04 0.93 0.83 1db3A1 LEU 85 HD23 0.08 0.00 -0.19 -0.04 0.89 0.74 1db3A1 GLY 86 H 0.12 0.14 -0.00 -0.55 8.43 8.14 1db3A1 GLY 86 HA2 0.09 0.20 0.83 -0.51 4.01 4.63 1db3A1 GLY 86 HA3 0.11 0.01 0.34 -0.51 4.01 3.97 1db3A1 ALA 87 H 0.19 0.18 0.15 -0.55 8.40 8.38 1db3A1 ALA 87 HA 0.11 0.11 0.73 -0.75 4.34 4.53 1db3A1 ALA 87 HB3 0.14 0.01 0.02 -0.04 1.41 1.54 1db3A1 MET 88 H 0.12 0.07 0.17 -0.55 8.47 8.28 1db3A1 MET 88 HA 0.24 0.35 0.89 -0.75 4.52 5.25 1db3A1 MET 88 HB2 0.17 0.03 0.11 -0.04 2.15 2.42 1db3A1 MET 88 HB3 0.15 0.07 0.00 -0.04 2.03 2.21 1db3A1 MET 88 HG2 0.28 -0.05 -0.03 -0.04 2.63 2.79 1db3A1 MET 88 HG3 -0.04 0.02 0.05 -0.04 2.56 2.54 1db3A1 MET 88 HE3 -0.03 0.00 0.08 -0.04 2.10 2.11 1db3A1 SER 89 H -0.09 0.12 0.05 -0.55 8.46 8.00 1db3A1 SER 89 HA -0.04 0.25 0.87 -0.75 4.49 4.81 1db3A1 SER 89 HB2 0.14 0.17 -0.17 -0.04 3.95 4.05 1db3A1 SER 89 HB3 -0.09 -0.07 0.05 -0.04 3.93 3.77 1db3A1 HIS 90 H 0.11 0.25 0.13 -0.55 8.41 8.36 1db3A1 HIS 90 HA -0.61 0.10 0.39 -0.75 4.63 3.75 1db3A1 HIS 90 HB2 -0.02 0.05 0.10 -0.04 3.26 3.35 1db3A1 HIS 90 HB3 0.06 -0.04 0.11 -0.04 3.20 3.29 1db3A1 HIS 90 HD2 -0.03 0.07 -0.07 -0.04 6.97 6.90 1db3A1 HIS 90 HE1 -0.06 0.05 0.03 -0.04 7.75 7.73 1db3A1 VAL 91 H -0.66 0.01 -0.29 -0.55 8.24 6.74 1db3A1 VAL 91 HA -0.46 0.22 0.51 -0.75 4.13 3.65 1db3A1 VAL 91 HB -0.55 -0.08 -0.00 -0.04 2.12 1.45 1db3A1 VAL 91 HG13 -0.28 0.05 -0.05 -0.04 0.97 0.64 1db3A1 VAL 91 HG23 -0.71 0.02 0.01 -0.04 0.95 0.23 1db3A1 ALA 92 H -0.28 0.07 -0.23 -0.55 8.40 7.42 1db3A1 ALA 92 HA -0.05 0.15 0.51 -0.75 4.34 4.19 1db3A1 ALA 92 HB3 0.03 -0.01 0.15 -0.04 1.41 1.55 1db3A1 VAL 93 H -0.18 0.18 -0.71 -0.55 8.24 6.99 1db3A1 VAL 93 HA 0.04 0.16 0.70 -0.75 4.13 4.27 1db3A1 VAL 93 HB -0.21 0.02 0.03 -0.04 2.12 1.93 1db3A1 VAL 93 HG13 0.05 0.03 -0.05 -0.04 0.97 0.96 1db3A1 VAL 93 HG23 0.11 -0.02 -0.03 -0.04 0.95 0.97 1db3A1 SER 94 H -0.08 0.24 -0.32 -0.55 8.46 7.76 1db3A1 SER 94 HA -0.15 0.04 0.35 -0.75 4.49 3.98 1db3A1 SER 94 HB2 -0.11 -0.03 0.08 -0.04 3.95 3.85 1db3A1 SER 94 HB3 -0.53 0.02 0.00 -0.04 3.93 3.39 1db3A1 PHE 95 H 0.25 0.06 -0.25 -0.55 8.34 7.84 1db3A1 PHE 95 HA -0.01 0.23 0.75 -0.75 4.62 4.83 1db3A1 PHE 95 HB2 -0.02 -0.02 0.03 -0.04 3.15 3.11 1db3A1 PHE 95 HB3 -0.02 0.01 0.14 -0.04 3.06 3.15 1db3A1 PHE 95 HD2 -0.02 -0.01 -0.00 -0.04 7.28 7.20 1db3A1 PHE 95 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 1db3A1 PHE 95 HZ -0.02 0.02 -0.02 -0.04 7.32 7.25 1db3A1 GLU 96 H 0.07 0.45 -0.24 -0.55 8.60 8.33 1db3A1 GLU 96 HA 0.03 0.11 0.71 -0.75 4.29 4.39 1db3A1 GLU 96 HB2 0.15 0.06 0.00 -0.04 2.09 2.25 1db3A1 GLU 96 HB3 0.24 -0.10 0.07 -0.04 1.99 2.16 1db3A1 GLU 96 HG2 0.07 0.03 -0.05 -0.04 2.34 2.35 1db3A1 GLU 96 HG3 0.12 -0.02 -0.03 -0.04 2.34 2.37 1db3A1 SER 97 H 0.07 0.07 0.17 -0.55 8.46 8.22 1db3A1 SER 97 HA 0.04 0.28 0.65 -0.75 4.49 4.71 1db3A1 SER 97 HB2 0.05 0.07 0.16 -0.04 3.95 4.19 1db3A1 SER 97 HB3 0.04 0.12 0.15 -0.04 3.93 4.21 1db3A1 PRO 98 HA 0.07 0.05 0.39 -0.51 4.44 4.44 1db3A1 PRO 98 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 1db3A1 PRO 98 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1db3A1 PRO 98 HG2 0.02 0.09 0.12 -0.04 2.03 2.22 1db3A1 PRO 98 HG3 0.03 0.09 0.13 -0.04 2.03 2.24 1db3A1 PRO 98 HD2 0.03 0.07 0.24 -0.04 3.68 3.99 1db3A1 PRO 98 HD3 0.03 0.28 0.29 -0.04 3.65 4.21 1db3A1 GLU 99 H 0.05 0.17 -0.17 -0.55 8.60 8.10 1db3A1 GLU 99 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1db3A1 GLU 99 HB2 0.03 0.06 0.08 -0.04 2.09 2.21 1db3A1 GLU 99 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 1db3A1 GLU 99 HG2 0.03 -0.01 -0.25 -0.04 2.34 2.07 1db3A1 GLU 99 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1db3A1 TYR 100 H 0.17 0.09 -0.23 -0.55 8.29 7.78 1db3A1 TYR 100 HA 0.01 0.09 0.44 -0.75 4.56 4.35 1db3A1 TYR 100 HB2 0.02 0.01 0.12 -0.04 3.06 3.17 1db3A1 TYR 100 HB3 0.03 0.04 0.15 -0.04 2.98 3.16 1db3A1 TYR 100 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 1db3A1 TYR 100 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.79 1db3A1 THR 101 H 0.15 0.55 -0.16 -0.55 8.28 8.28 1db3A1 THR 101 HA 0.03 0.01 0.35 -0.75 4.39 4.03 1db3A1 THR 101 HB 0.10 0.10 0.09 -0.04 4.32 4.56 1db3A1 THR 101 HG23 0.20 -0.04 -0.09 -0.04 1.22 1.25 1db3A1 ALA 102 H 0.00 0.60 -0.13 -0.55 8.40 8.32 1db3A1 ALA 102 HA -0.04 -0.03 0.46 -0.75 4.34 3.98 1db3A1 ALA 102 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1db3A1 ASP 103 H -0.10 0.61 -0.14 -0.55 8.40 8.22 1db3A1 ASP 103 HA -0.10 -0.03 0.42 -0.75 4.63 4.17 1db3A1 ASP 103 HB2 -0.08 0.09 0.16 -0.04 2.71 2.84 1db3A1 ASP 103 HB3 -0.21 0.05 0.11 -0.04 2.70 2.61 1db3A1 VAL 104 H -0.26 0.44 -0.21 -0.55 8.24 7.66 1db3A1 VAL 104 HA -0.12 0.21 0.78 -0.75 4.13 4.25 1db3A1 VAL 104 HB -0.11 0.08 0.07 -0.04 2.12 2.12 1db3A1 VAL 104 HG13 -0.53 -0.00 -0.06 -0.04 0.97 0.34 1db3A1 VAL 104 HG23 -0.17 0.01 0.02 -0.04 0.95 0.78 1db3A1 ASP 105 H -0.06 0.63 0.09 -0.55 8.40 8.52 1db3A1 ASP 105 HA 0.02 0.15 0.61 -0.75 4.63 4.66 1db3A1 ASP 105 HB2 0.00 0.10 0.07 -0.04 2.71 2.85 1db3A1 ASP 105 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 1db3A1 ALA 106 H -0.04 0.45 -0.01 -0.55 8.40 8.25 1db3A1 ALA 106 HA 0.17 0.20 0.85 -0.75 4.34 4.81 1db3A1 ALA 106 HB3 -0.15 -0.00 0.18 -0.04 1.41 1.40 1db3A1 MET 107 H -0.13 0.39 0.15 -0.55 8.47 8.33 1db3A1 MET 107 HA -0.06 -0.01 0.34 -0.75 4.52 4.04 1db3A1 MET 107 HB2 -0.08 0.38 0.27 -0.04 2.15 2.67 1db3A1 MET 107 HB3 -0.07 -0.04 0.08 -0.04 2.03 1.97 1db3A1 MET 107 HG2 -0.19 -0.03 0.06 -0.04 2.63 2.43 1db3A1 MET 107 HG3 -0.11 -0.02 0.05 -0.04 2.56 2.44 1db3A1 MET 107 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 1db3A1 GLY 108 H -0.03 0.16 -0.47 -0.55 8.43 7.54 1db3A1 GLY 108 HA2 -0.02 0.08 0.46 -0.51 4.01 4.02 1db3A1 GLY 108 HA3 -0.01 0.24 0.33 -0.51 4.01 4.07 1db3A1 THR 109 H 0.06 0.32 -0.54 -0.55 8.28 7.57 1db3A1 THR 109 HA 0.11 0.03 0.38 -0.75 4.39 4.15 1db3A1 THR 109 HB 0.11 0.13 0.12 -0.04 4.32 4.64 1db3A1 THR 109 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 1db3A1 LEU 110 H 0.09 0.30 -0.13 -0.55 8.37 8.08 1db3A1 LEU 110 HA -0.21 0.04 0.35 -0.75 4.35 3.77 1db3A1 LEU 110 HB2 0.22 -0.02 0.06 -0.04 1.64 1.85 1db3A1 LEU 110 HB3 0.06 0.12 0.15 -0.04 1.64 1.92 1db3A1 LEU 110 HG -0.00 -0.01 -0.27 -0.04 1.64 1.31 1db3A1 LEU 110 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 1db3A1 LEU 110 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 1db3A1 ARG 111 H -0.03 0.66 -0.17 -0.55 8.46 8.36 1db3A1 ARG 111 HA -0.05 -0.02 0.31 -0.75 4.34 3.82 1db3A1 ARG 111 HB2 -0.03 0.16 0.10 -0.04 1.90 2.09 1db3A1 ARG 111 HB3 -0.04 -0.11 -0.05 -0.04 1.80 1.55 1db3A1 ARG 111 HG2 -0.03 -0.07 -0.02 -0.04 1.67 1.50 1db3A1 ARG 111 HG3 -0.03 0.29 -0.02 -0.04 1.67 1.87 1db3A1 ARG 111 HD2 -0.03 0.23 -0.19 -0.04 3.22 3.20 1db3A1 ARG 111 HD3 -0.03 -0.21 -0.21 -0.04 3.22 2.72 1db3A1 LEU 112 H -0.04 0.57 -0.21 -0.55 8.37 8.14 1db3A1 LEU 112 HA -0.02 -0.02 0.32 -0.75 4.35 3.88 1db3A1 LEU 112 HB2 0.03 0.14 0.14 -0.04 1.64 1.91 1db3A1 LEU 112 HB3 0.15 -0.00 -0.06 -0.04 1.64 1.69 1db3A1 LEU 112 HG 0.05 0.08 0.03 -0.04 1.64 1.76 1db3A1 LEU 112 HD13 0.20 -0.02 -0.10 -0.04 0.93 0.97 1db3A1 LEU 112 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 1db3A1 LEU 113 H -0.35 0.52 -0.14 -0.55 8.37 7.86 1db3A1 LEU 113 HA -0.40 0.06 0.34 -0.75 4.35 3.60 1db3A1 LEU 113 HB2 -0.78 0.05 0.11 -0.04 1.64 0.98 1db3A1 LEU 113 HB3 -0.89 -0.02 -0.03 -0.04 1.64 0.66 1db3A1 LEU 113 HG -1.02 0.04 -0.03 -0.04 1.64 0.60 1db3A1 LEU 113 HD13 -0.54 -0.02 -0.21 -0.04 0.93 0.12 1db3A1 LEU 113 HD23 -0.73 -0.00 -0.08 -0.04 0.89 0.03 1db3A1 GLU 114 H -0.20 0.74 -0.09 -0.55 8.60 8.51 1db3A1 GLU 114 HA 0.06 0.02 0.38 -0.75 4.29 3.99 1db3A1 GLU 114 HB2 -0.05 0.12 0.10 -0.04 2.09 2.22 1db3A1 GLU 114 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.85 1db3A1 GLU 114 HG2 0.05 0.02 -0.00 -0.04 2.34 2.37 1db3A1 GLU 114 HG3 0.05 -0.06 -0.04 -0.04 2.34 2.25 1db3A1 ALA 115 H -0.06 0.58 -0.27 -0.55 8.40 8.11 1db3A1 ALA 115 HA 0.03 -0.02 0.46 -0.75 4.34 4.05 1db3A1 ALA 115 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1db3A1 ILE 116 H -0.03 0.53 -0.16 -0.55 8.25 8.04 1db3A1 ILE 116 HA 0.03 0.05 0.33 -0.75 4.18 3.83 1db3A1 ILE 116 HB -0.04 0.14 0.10 -0.04 1.89 2.06 1db3A1 ILE 116 HG12 0.04 0.01 -0.08 -0.04 1.49 1.42 1db3A1 ILE 116 HG13 0.01 0.06 -0.00 -0.04 1.21 1.23 1db3A1 ILE 116 HG23 0.03 -0.00 -0.30 -0.04 0.93 0.62 1db3A1 ILE 116 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 1db3A1 ARG 117 H 0.02 0.38 -0.31 -0.55 8.46 8.00 1db3A1 ARG 117 HA -0.02 -0.01 0.48 -0.75 4.34 4.04 1db3A1 ARG 117 HB2 0.00 0.07 0.11 -0.04 1.90 2.05 1db3A1 ARG 117 HB3 -0.11 -0.03 0.02 -0.04 1.80 1.64 1db3A1 ARG 117 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1db3A1 ARG 117 HG3 0.08 0.28 0.05 -0.04 1.67 2.04 1db3A1 ARG 117 HD2 -0.22 -0.02 -0.05 -0.04 3.22 2.89 1db3A1 ARG 117 HD3 -0.19 -0.05 -0.02 -0.04 3.22 2.92 1db3A1 PHE 118 H 0.16 0.62 0.01 -0.55 8.34 8.58 1db3A1 PHE 118 HA -0.03 -0.02 0.40 -0.75 4.62 4.22 1db3A1 PHE 118 HB2 -0.02 -0.01 0.14 -0.04 3.15 3.21 1db3A1 PHE 118 HB3 -0.02 0.07 0.18 -0.04 3.06 3.25 1db3A1 PHE 118 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.12 1db3A1 PHE 118 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 1db3A1 PHE 118 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 1db3A1 LEU 119 H 0.16 0.52 -0.32 -0.55 8.37 8.19 1db3A1 LEU 119 HA -0.00 0.07 0.54 -0.75 4.35 4.20 1db3A1 LEU 119 HB2 0.08 0.09 0.02 -0.04 1.64 1.79 1db3A1 LEU 119 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 1db3A1 LEU 119 HG 0.31 -0.05 -0.02 -0.04 1.64 1.85 1db3A1 LEU 119 HD13 0.06 0.03 -0.13 -0.04 0.93 0.84 1db3A1 LEU 119 HD23 0.19 -0.00 -0.04 -0.04 0.89 1.00 1db3A1 GLY 120 H -0.04 0.49 -0.51 -0.55 8.43 7.82 1db3A1 GLY 120 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 1db3A1 GLY 120 HA3 -0.04 0.04 0.47 -0.51 4.01 3.97 1db3A1 LEU 121 H 0.01 0.69 0.02 -0.55 8.37 8.54 1db3A1 LEU 121 HA 0.01 0.21 0.88 -0.75 4.35 4.70 1db3A1 LEU 121 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1db3A1 LEU 121 HB3 0.02 -0.05 0.16 -0.04 1.64 1.73 1db3A1 LEU 121 HG 0.02 0.03 -0.28 -0.04 1.64 1.37 1db3A1 LEU 121 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 1db3A1 LEU 121 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1db3A1 GLU 122 H 0.01 0.12 -0.20 -0.55 8.60 7.97 1db3A1 GLU 122 HA 0.05 0.07 0.31 -0.75 4.29 3.96 1db3A1 GLU 122 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 1db3A1 GLU 122 HB3 0.04 0.10 -0.04 -0.04 1.99 2.06 1db3A1 GLU 122 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 1db3A1 GLU 122 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 1db3A1 LYS 123 H 0.02 0.05 -0.35 -0.55 8.42 7.58 1db3A1 LYS 123 HA 0.04 0.19 0.64 -0.75 4.32 4.44 1db3A1 LYS 123 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1db3A1 LYS 123 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1db3A1 LYS 123 HG2 0.02 0.04 0.04 -0.04 1.46 1.53 1db3A1 LYS 123 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 1db3A1 LYS 123 HD2 0.01 -0.02 0.00 -0.04 1.69 1.63 1db3A1 LYS 123 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1db3A1 LYS 123 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 1db3A1 LYS 123 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1db3A1 LYS 124 H 0.02 0.15 -0.17 -0.55 8.42 7.86 1db3A1 LYS 124 HA 0.00 0.20 1.04 -0.75 4.32 4.81 1db3A1 LYS 124 HB2 0.01 -0.09 0.01 -0.04 1.87 1.76 1db3A1 LYS 124 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 1db3A1 LYS 124 HG2 0.01 0.09 -0.21 -0.04 1.46 1.31 1db3A1 LYS 124 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 1db3A1 LYS 124 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.55 1db3A1 LYS 124 HD3 0.01 -0.00 -0.11 -0.04 1.68 1.53 1db3A1 LYS 124 HE2 0.01 0.09 -0.01 -0.04 2.99 3.04 1db3A1 LYS 124 HE3 0.01 0.01 -0.28 -0.04 2.99 2.69 1db3A1 THR 125 H 0.03 0.47 0.15 -0.55 8.28 8.39 1db3A1 THR 125 HA 0.02 0.29 0.74 -0.75 4.39 4.68 1db3A1 THR 125 HB 0.05 -0.10 0.00 -0.04 4.32 4.23 1db3A1 THR 125 HG23 0.07 -0.05 -0.36 -0.04 1.22 0.84 1db3A1 ARG 126 H -0.02 0.58 0.34 -0.55 8.46 8.81 1db3A1 ARG 126 HA 0.07 0.21 0.95 -0.75 4.34 4.82 1db3A1 ARG 126 HB2 -0.20 -0.03 0.23 -0.04 1.90 1.86 1db3A1 ARG 126 HB3 -0.36 -0.07 0.06 -0.04 1.80 1.40 1db3A1 ARG 126 HG2 -0.43 -0.03 -0.01 -0.04 1.67 1.15 1db3A1 ARG 126 HG3 -0.20 0.12 -0.09 -0.04 1.67 1.46 1db3A1 ARG 126 HD2 -0.38 0.01 0.08 -0.04 3.22 2.89 1db3A1 ARG 126 HD3 -1.23 -0.04 0.04 -0.04 3.22 1.95 1db3A1 PHE 127 H 0.29 0.76 0.36 -0.55 8.34 9.20 1db3A1 PHE 127 HA -0.04 0.18 1.05 -0.75 4.62 5.05 1db3A1 PHE 127 HB2 0.01 0.04 -0.12 -0.04 3.15 3.04 1db3A1 PHE 127 HB3 0.03 -0.01 0.17 -0.04 3.06 3.21 1db3A1 PHE 127 HD2 -0.04 -0.02 -0.18 -0.04 7.28 7.00 1db3A1 PHE 127 HE2 -0.07 -0.06 -0.14 -0.04 7.38 7.06 1db3A1 PHE 127 HZ -0.06 -0.07 -0.05 -0.04 7.32 7.10 1db3A1 TYR 128 H -0.63 0.59 0.40 -0.55 8.29 8.10 1db3A1 TYR 128 HA -0.16 0.26 1.07 -0.75 4.56 4.97 1db3A1 TYR 128 HB2 -0.19 0.13 -0.09 -0.04 3.06 2.86 1db3A1 TYR 128 HB3 -0.38 -0.02 0.16 -0.04 2.98 2.70 1db3A1 TYR 128 HD2 0.03 -0.02 -0.20 -0.04 7.15 6.93 1db3A1 TYR 128 HE2 0.02 -0.07 -0.20 -0.04 6.85 6.56 1db3A1 GLN 129 H -0.73 0.72 0.40 -0.55 8.47 8.31 1db3A1 GLN 129 HA -0.44 0.21 1.12 -0.75 4.36 4.50 1db3A1 GLN 129 HB2 -0.01 0.04 -0.08 -0.04 2.15 2.05 1db3A1 GLN 129 HB3 -0.21 -0.09 0.01 -0.04 2.02 1.68 1db3A1 GLN 129 HG2 -0.05 0.07 0.10 -0.04 2.40 2.48 1db3A1 GLN 129 HG3 0.07 0.03 -0.06 -0.04 2.39 2.38 1db3A1 GLN 129 HE21 -0.03 -0.05 -0.18 -0.04 6.97 6.67 1db3A1 GLN 129 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 1db3A1 ALA 130 H -0.15 0.56 0.22 -0.55 8.40 8.49 1db3A1 ALA 130 HA -0.08 0.10 0.83 -0.75 4.34 4.44 1db3A1 ALA 130 HB3 0.18 -0.03 0.16 -0.04 1.41 1.68 1db3A1 SER 131 H -0.04 0.38 0.29 -0.55 8.46 8.53 1db3A1 SER 131 HA -0.05 0.13 0.71 -0.75 4.49 4.53 1db3A1 SER 131 HB2 0.01 0.02 -0.16 -0.04 3.95 3.78 1db3A1 SER 131 HB3 -0.17 -0.18 0.16 -0.04 3.93 3.70 1db3A1 THR 132 H -0.19 0.25 0.22 -0.55 8.28 8.01 1db3A1 THR 132 HA -0.00 0.31 1.00 -0.75 4.39 4.95 1db3A1 THR 132 HB 0.10 0.20 -0.13 -0.04 4.32 4.46 1db3A1 THR 132 HG23 -0.07 -0.03 -0.03 -0.04 1.22 1.05 1db3A1 SER 133 H -0.18 0.60 0.26 -0.55 8.46 8.59 1db3A1 SER 133 HA -0.41 0.13 0.34 -0.75 4.49 3.80 1db3A1 SER 133 HB2 -0.84 0.03 0.08 -0.04 3.95 3.17 1db3A1 SER 133 HB3 -1.72 0.05 -0.01 -0.04 3.93 2.21 1db3A1 GLU 134 H -0.09 0.09 -0.41 -0.55 8.60 7.65 1db3A1 GLU 134 HA -0.03 0.14 0.41 -0.75 4.29 4.06 1db3A1 GLU 134 HB2 0.07 0.04 -0.01 -0.04 2.09 2.14 1db3A1 GLU 134 HB3 0.03 -0.05 0.10 -0.04 1.99 2.04 1db3A1 GLU 134 HG2 0.05 0.07 0.05 -0.04 2.34 2.47 1db3A1 GLU 134 HG3 0.10 0.06 0.09 -0.04 2.34 2.54 1db3A1 LEU 135 H -0.37 0.43 -0.51 -0.55 8.37 7.38 1db3A1 LEU 135 HA -0.29 0.00 0.44 -0.75 4.35 3.75 1db3A1 LEU 135 HB2 -1.10 0.11 0.05 -0.04 1.64 0.66 1db3A1 LEU 135 HB3 -1.42 0.02 0.00 -0.04 1.64 0.21 1db3A1 LEU 135 HG -0.47 -0.08 0.06 -0.04 1.64 1.11 1db3A1 LEU 135 HD13 -1.02 0.02 -0.01 -0.04 0.93 -0.12 1db3A1 LEU 135 HD23 -0.37 -0.04 -0.05 -0.04 0.89 0.40 1db3A1 TYR 136 H -0.25 0.43 -0.30 -0.55 8.29 7.62 1db3A1 TYR 136 HA 0.19 0.13 0.45 -0.75 4.56 4.58 1db3A1 TYR 136 HB2 0.03 0.05 0.01 -0.04 3.06 3.10 1db3A1 TYR 136 HB3 0.09 0.05 -0.01 -0.04 2.98 3.07 1db3A1 TYR 136 HD2 0.07 0.14 -0.05 -0.04 7.15 7.26 1db3A1 TYR 136 HE2 0.17 0.12 -0.15 -0.04 6.85 6.95 1db3A1 GLY 137 H 0.05 0.10 -0.48 -0.55 8.43 7.55 1db3A1 GLY 137 HA2 0.04 -0.14 0.30 -0.51 4.01 3.70 1db3A1 GLY 137 HA3 0.11 0.34 0.34 -0.51 4.01 4.29 1db3A1 LEU 138 H -0.02 0.21 0.21 -0.55 8.37 8.23 1db3A1 LEU 138 HA -0.10 -0.04 0.40 -0.75 4.35 3.85 1db3A1 LEU 138 HB2 -0.18 0.03 0.14 -0.04 1.64 1.59 1db3A1 LEU 138 HB3 -0.18 -0.03 -0.05 -0.04 1.64 1.34 1db3A1 LEU 138 HG -1.20 0.04 0.08 -0.04 1.64 0.51 1db3A1 LEU 138 HD13 -0.66 -0.00 -0.01 -0.04 0.93 0.22 1db3A1 LEU 138 HD23 -0.27 -0.02 0.02 -0.04 0.89 0.59 1db3A1 VAL 139 H 0.06 0.27 -0.06 -0.55 8.24 7.96 1db3A1 VAL 139 HA 0.08 -0.02 0.21 -0.75 4.13 3.65 1db3A1 VAL 139 HB -0.00 0.37 0.73 -0.04 2.12 3.18 1db3A1 VAL 139 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.60 1db3A1 VAL 139 HG23 0.05 -0.02 -0.38 -0.04 0.95 0.56 1db3A1 GLN 140 H -0.01 0.28 -0.05 -0.55 8.47 8.14 1db3A1 GLN 140 HA -0.02 -0.00 0.34 -0.75 4.36 3.93 1db3A1 GLN 140 HB2 0.01 0.23 0.44 -0.04 2.15 2.78 1db3A1 GLN 140 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.02 1db3A1 GLN 140 HG2 -0.02 -0.06 -0.46 -0.04 2.40 1.82 1db3A1 GLN 140 HG3 0.00 -0.01 -0.08 -0.04 2.39 2.27 1db3A1 GLN 140 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1db3A1 GLN 140 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1db3A1 GLU 141 H -0.01 0.28 0.18 -0.55 8.60 8.51 1db3A1 GLU 141 HA -0.02 0.09 0.66 -0.75 4.29 4.27 1db3A1 GLU 141 HB2 -0.02 0.01 0.03 -0.04 2.09 2.07 1db3A1 GLU 141 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.00 1db3A1 GLU 141 HG2 -0.02 0.06 0.12 -0.04 2.34 2.46 1db3A1 GLU 141 HG3 -0.05 0.10 -0.19 -0.04 2.34 2.16 1db3A1 ILE 142 H -0.03 0.20 0.17 -0.55 8.25 8.04 1db3A1 ILE 142 HA -0.05 0.02 0.68 -0.75 4.18 4.07 1db3A1 ILE 142 HB -0.03 -0.04 0.06 -0.04 1.89 1.84 1db3A1 ILE 142 HG12 -0.02 0.11 -0.30 -0.04 1.49 1.24 1db3A1 ILE 142 HG13 -0.02 -0.08 -0.66 -0.04 1.21 0.41 1db3A1 ILE 142 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1db3A1 ILE 142 HD13 -0.02 -0.03 0.03 -0.04 0.88 0.82 1db3A1 PRO 143 HA -0.06 0.10 0.38 -0.51 4.44 4.35 1db3A1 PRO 143 HB2 -0.10 -0.00 -0.20 -0.04 2.28 1.93 1db3A1 PRO 143 HB3 -0.07 -0.00 -0.06 -0.04 2.02 1.85 1db3A1 PRO 143 HG2 -0.05 -0.04 -0.15 -0.04 2.03 1.76 1db3A1 PRO 143 HG3 -0.04 0.01 -0.01 -0.04 2.03 1.94 1db3A1 PRO 143 HD2 -0.03 0.10 0.24 -0.04 3.68 3.95 1db3A1 PRO 143 HD3 -0.04 0.08 0.22 -0.04 3.65 3.87 1db3A1 GLN 144 H -0.12 0.55 0.34 -0.55 8.47 8.70 1db3A1 GLN 144 HA -0.17 0.21 0.78 -0.75 4.36 4.44 1db3A1 GLN 144 HB2 -0.11 -0.18 0.08 -0.04 2.15 1.91 1db3A1 GLN 144 HB3 -0.93 0.06 0.03 -0.04 2.02 1.13 1db3A1 GLN 144 HG2 -0.67 -0.03 -0.00 -0.04 2.40 1.65 1db3A1 GLN 144 HG3 -0.25 0.32 -0.01 -0.04 2.39 2.41 1db3A1 GLN 144 HE21 -0.00 0.22 0.12 -0.04 6.97 7.26 1db3A1 GLN 144 HE22 -0.06 0.41 -0.06 -0.04 7.69 7.95 1db3A1 LYS 145 H -0.05 0.21 0.21 -0.55 8.42 8.23 1db3A1 LYS 145 HA 0.05 0.16 0.89 -0.75 4.32 4.67 1db3A1 LYS 145 HB2 0.03 -0.08 0.23 -0.04 1.87 2.00 1db3A1 LYS 145 HB3 -0.00 0.09 -0.06 -0.04 1.79 1.77 1db3A1 LYS 145 HG2 -0.01 0.11 0.01 -0.04 1.46 1.53 1db3A1 LYS 145 HG3 0.01 -0.32 -0.09 -0.04 1.46 1.01 1db3A1 LYS 145 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.68 1db3A1 LYS 145 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1db3A1 LYS 145 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1db3A1 LYS 145 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 1db3A1 GLU 146 H 0.06 0.15 0.18 -0.55 8.60 8.45 1db3A1 GLU 146 HA 0.13 0.07 0.28 -0.75 4.29 4.02 1db3A1 GLU 146 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1db3A1 GLU 146 HB3 -0.02 0.10 0.00 -0.04 1.99 2.04 1db3A1 GLU 146 HG2 -0.09 0.26 -0.01 -0.04 2.34 2.46 1db3A1 GLU 146 HG3 0.08 -0.06 -0.07 -0.04 2.34 2.25 1db3A1 THR 147 H 0.01 -0.05 -0.33 -0.55 8.28 7.37 1db3A1 THR 147 HA -0.04 0.18 0.56 -0.75 4.39 4.34 1db3A1 THR 147 HB -0.01 0.04 0.04 -0.04 4.32 4.35 1db3A1 THR 147 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1db3A1 THR 148 H 0.02 0.16 -0.24 -0.55 8.28 7.68 1db3A1 THR 148 HA 0.01 0.07 0.48 -0.75 4.39 4.20 1db3A1 THR 148 HB 0.06 0.05 0.13 -0.04 4.32 4.52 1db3A1 THR 148 HG23 -0.03 0.05 0.02 -0.04 1.22 1.22 1db3A1 PRO 149 HA -0.17 0.02 0.49 -0.51 4.44 4.27 1db3A1 PRO 149 HB2 0.08 0.09 0.01 -0.04 2.28 2.42 1db3A1 PRO 149 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 1db3A1 PRO 149 HG2 0.09 0.03 0.10 -0.04 2.03 2.22 1db3A1 PRO 149 HG3 0.05 0.00 0.10 -0.04 2.03 2.14 1db3A1 PRO 149 HD2 0.04 0.02 0.27 -0.04 3.68 3.97 1db3A1 PRO 149 HD3 0.01 0.18 0.27 -0.04 3.65 4.08 1db3A1 PHE 150 H -0.07 0.06 0.16 -0.55 8.34 7.94 1db3A1 PHE 150 HA 0.03 0.10 0.49 -0.75 4.62 4.50 1db3A1 PHE 150 HB2 0.03 -0.04 0.09 -0.04 3.15 3.19 1db3A1 PHE 150 HB3 -0.08 0.02 0.06 -0.04 3.06 3.01 1db3A1 PHE 150 HD2 -0.26 0.03 -0.17 -0.04 7.28 6.84 1db3A1 PHE 150 HE2 -1.33 -0.03 -0.09 -0.04 7.38 5.90 1db3A1 PHE 150 HZ -0.75 -0.04 -0.07 -0.04 7.32 6.41 1db3A1 TYR 151 H 0.24 0.59 0.09 -0.55 8.29 8.65 1db3A1 TYR 151 HA 0.07 0.08 0.48 -0.75 4.56 4.43 1db3A1 TYR 151 HB2 0.09 0.13 -0.19 -0.04 3.06 3.04 1db3A1 TYR 151 HB3 0.08 -0.13 0.12 -0.04 2.98 3.01 1db3A1 TYR 151 HD2 0.03 0.02 -0.18 -0.04 7.15 6.99 1db3A1 TYR 151 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1db3A1 PRO 152 HA 0.02 0.03 0.44 -0.51 4.44 4.42 1db3A1 PRO 152 HB2 -0.02 0.01 -0.11 -0.04 2.28 2.12 1db3A1 PRO 152 HB3 -0.05 -0.11 -0.22 -0.04 2.02 1.60 1db3A1 PRO 152 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 1db3A1 PRO 152 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 1db3A1 PRO 152 HD2 -0.13 0.12 0.08 -0.04 3.68 3.72 1db3A1 PRO 152 HD3 0.01 0.19 -0.01 -0.04 3.65 3.80 1db3A1 ARG 153 H 0.02 0.04 0.23 -0.55 8.46 8.20 1db3A1 ARG 153 HA 0.09 0.28 0.87 -0.75 4.34 4.82 1db3A1 ARG 153 HB2 -0.00 -0.05 0.11 -0.04 1.90 1.92 1db3A1 ARG 153 HB3 -0.00 -0.00 0.16 -0.04 1.80 1.91 1db3A1 ARG 153 HG2 0.15 0.16 -0.23 -0.04 1.67 1.71 1db3A1 ARG 153 HG3 0.01 0.01 -0.08 -0.04 1.67 1.58 1db3A1 ARG 153 HD2 0.02 -0.03 0.04 -0.04 3.22 3.20 1db3A1 ARG 153 HD3 0.10 0.03 0.08 -0.04 3.22 3.39 1db3A1 SER 154 H 0.01 0.10 0.11 -0.55 8.46 8.12 1db3A1 SER 154 HA 0.02 0.34 0.68 -0.75 4.49 4.77 1db3A1 SER 154 HB2 0.06 0.08 0.16 -0.04 3.95 4.21 1db3A1 SER 154 HB3 -0.09 0.14 -0.09 -0.04 3.93 3.85 1db3A1 PRO 155 HA 0.02 0.13 0.42 -0.51 4.44 4.50 1db3A1 PRO 155 HB2 0.07 -0.00 0.11 -0.04 2.28 2.42 1db3A1 PRO 155 HB3 0.03 0.07 0.09 -0.04 2.02 2.18 1db3A1 PRO 155 HG2 0.03 0.10 0.10 -0.04 2.03 2.23 1db3A1 PRO 155 HG3 0.03 0.11 0.06 -0.04 2.03 2.18 1db3A1 PRO 155 HD2 0.06 0.10 0.24 -0.04 3.68 4.04 1db3A1 PRO 155 HD3 0.03 0.25 0.18 -0.04 3.65 4.07 1db3A1 TYR 156 H 0.19 0.17 -0.15 -0.55 8.29 7.96 1db3A1 TYR 156 HA 0.03 0.10 0.30 -0.75 4.56 4.24 1db3A1 TYR 156 HB2 0.06 0.10 0.05 -0.04 3.06 3.24 1db3A1 TYR 156 HB3 0.08 -0.07 0.05 -0.04 2.98 3.00 1db3A1 TYR 156 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.01 1db3A1 TYR 156 HE2 0.05 0.03 -0.21 -0.04 6.85 6.67 1db3A1 ALA 157 H 0.09 0.06 -0.29 -0.55 8.40 7.71 1db3A1 ALA 157 HA -0.33 0.04 0.34 -0.75 4.34 3.64 1db3A1 ALA 157 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.39 1db3A1 VAL 158 H -0.04 0.42 -0.23 -0.55 8.24 7.84 1db3A1 VAL 158 HA -0.03 0.08 0.47 -0.75 4.13 3.90 1db3A1 VAL 158 HB -0.01 0.09 0.15 -0.04 2.12 2.31 1db3A1 VAL 158 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 1db3A1 VAL 158 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 1db3A1 ALA 159 H -0.08 0.50 -0.11 -0.55 8.40 8.17 1db3A1 ALA 159 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1db3A1 ALA 159 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 1db3A1 LYS 160 H -0.27 0.37 -0.23 -0.55 8.42 7.73 1db3A1 LYS 160 HA -0.11 0.12 0.42 -0.75 4.32 4.00 1db3A1 LYS 160 HB2 -0.31 0.07 0.10 -0.04 1.87 1.69 1db3A1 LYS 160 HB3 -0.22 -0.05 0.05 -0.04 1.79 1.53 1db3A1 LYS 160 HG2 -0.97 0.17 -0.04 -0.04 1.46 0.57 1db3A1 LYS 160 HG3 -0.64 -0.11 -0.09 -0.04 1.46 0.58 1db3A1 LYS 160 HD2 -0.16 0.05 -0.06 -0.04 1.69 1.48 1db3A1 LYS 160 HD3 -0.21 -0.07 -0.04 -0.04 1.68 1.32 1db3A1 LYS 160 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1db3A1 LYS 160 HE3 -0.08 -0.07 0.09 -0.04 2.99 2.88 1db3A1 LEU 161 H -0.08 0.45 -0.22 -0.55 8.37 7.98 1db3A1 LEU 161 HA -0.05 -0.01 0.44 -0.75 4.35 3.98 1db3A1 LEU 161 HB2 -0.03 0.01 0.18 -0.04 1.64 1.76 1db3A1 LEU 161 HB3 0.07 0.15 0.22 -0.04 1.64 2.05 1db3A1 LEU 161 HG 0.38 -0.02 -0.12 -0.04 1.64 1.84 1db3A1 LEU 161 HD13 0.31 -0.01 0.05 -0.04 0.93 1.24 1db3A1 LEU 161 HD23 0.08 0.00 0.00 -0.04 0.89 0.93 1db3A1 TYR 162 H 0.18 0.50 -0.16 -0.55 8.29 8.26 1db3A1 TYR 162 HA 0.17 0.01 0.38 -0.75 4.56 4.36 1db3A1 TYR 162 HB2 0.03 -0.01 0.11 -0.04 3.06 3.15 1db3A1 TYR 162 HB3 0.01 0.15 0.18 -0.04 2.98 3.28 1db3A1 TYR 162 HD2 0.02 0.05 -0.13 -0.04 7.15 7.05 1db3A1 TYR 162 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 1db3A1 ALA 163 H 0.15 0.43 -0.17 -0.55 8.40 8.26 1db3A1 ALA 163 HA 0.04 -0.00 0.41 -0.75 4.34 4.04 1db3A1 ALA 163 HB3 0.05 0.06 0.16 -0.04 1.41 1.64 1db3A1 TYR 164 H 0.08 0.58 -0.20 -0.55 8.29 8.20 1db3A1 TYR 164 HA -0.17 -0.01 0.39 -0.75 4.56 4.03 1db3A1 TYR 164 HB2 -0.24 -0.05 0.11 -0.04 3.06 2.84 1db3A1 TYR 164 HB3 -0.20 0.15 0.23 -0.04 2.98 3.11 1db3A1 TYR 164 HD2 -0.76 -0.02 -0.12 -0.04 7.15 6.21 1db3A1 TYR 164 HE2 -0.62 -0.01 -0.07 -0.04 6.85 6.11 1db3A1 TRP 165 H 0.23 0.62 0.01 -0.55 7.97 8.28 1db3A1 TRP 165 HA -0.03 0.02 0.46 -0.75 4.62 4.32 1db3A1 TRP 165 HB2 -0.04 0.09 0.14 -0.04 3.23 3.38 1db3A1 TRP 165 HB3 -0.05 -0.02 -0.01 -0.04 3.23 3.11 1db3A1 TRP 165 HD1 0.14 0.07 0.02 -0.04 7.22 7.40 1db3A1 TRP 165 HE1 0.19 -0.02 0.01 -0.04 10.20 10.34 1db3A1 TRP 165 HE3 0.00 -0.04 0.04 -0.04 7.59 7.56 1db3A1 TRP 165 HZ2 0.02 0.01 0.00 -0.04 7.44 7.43 1db3A1 TRP 165 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1db3A1 TRP 165 HH2 0.02 0.03 -0.01 -0.04 7.19 7.19 1db3A1 ILE 166 H -0.20 0.67 -0.14 -0.55 8.25 8.04 1db3A1 ILE 166 HA -0.04 0.02 0.43 -0.75 4.18 3.84 1db3A1 ILE 166 HB -0.82 0.05 0.07 -0.04 1.89 1.15 1db3A1 ILE 166 HG12 -0.10 -0.06 -0.04 -0.04 1.49 1.25 1db3A1 ILE 166 HG13 -0.15 -0.00 -0.04 -0.04 1.21 0.98 1db3A1 ILE 166 HG23 -0.17 0.03 -0.12 -0.04 0.93 0.62 1db3A1 ILE 166 HD13 0.08 -0.00 0.00 -0.04 0.88 0.92 1db3A1 THR 167 H -0.14 0.43 -0.32 -0.55 8.28 7.69 1db3A1 THR 167 HA -0.10 0.03 0.33 -0.75 4.39 3.89 1db3A1 THR 167 HB -0.23 0.15 0.08 -0.04 4.32 4.28 1db3A1 THR 167 HG23 0.01 0.01 -0.34 -0.04 1.22 0.86 1db3A1 VAL 168 H -0.28 0.44 -0.11 -0.55 8.24 7.74 1db3A1 VAL 168 HA -0.19 0.09 0.41 -0.75 4.13 3.68 1db3A1 VAL 168 HB -0.18 0.08 0.15 -0.04 2.12 2.12 1db3A1 VAL 168 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1db3A1 VAL 168 HG23 -0.79 0.03 0.02 -0.04 0.95 0.16 1db3A1 ASN 169 H 0.06 0.55 -0.25 -0.55 8.53 8.35 1db3A1 ASN 169 HA 0.01 0.02 0.45 -0.75 4.76 4.48 1db3A1 ASN 169 HB2 0.12 0.06 0.12 -0.04 2.88 3.14 1db3A1 ASN 169 HB3 0.14 0.06 0.12 -0.04 2.79 3.06 1db3A1 ASN 169 HD21 -0.06 -0.00 0.00 -0.04 7.03 6.93 1db3A1 ASN 169 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1db3A1 TYR 170 H 0.25 0.61 -0.11 -0.55 8.29 8.49 1db3A1 TYR 170 HA 0.03 0.00 0.47 -0.75 4.56 4.31 1db3A1 TYR 170 HB2 -0.05 0.10 0.09 -0.04 3.06 3.16 1db3A1 TYR 170 HB3 0.06 0.00 -0.05 -0.04 2.98 2.95 1db3A1 TYR 170 HD2 0.02 0.10 -0.03 -0.04 7.15 7.20 1db3A1 TYR 170 HE2 -0.00 -0.02 -0.11 -0.04 6.85 6.68 1db3A1 ARG 171 H 0.03 0.39 -0.34 -0.55 8.46 7.99 1db3A1 ARG 171 HA 0.02 0.15 0.53 -0.75 4.34 4.28 1db3A1 ARG 171 HB2 -0.04 0.10 0.20 -0.04 1.90 2.11 1db3A1 ARG 171 HB3 -0.07 0.05 0.27 -0.04 1.80 2.01 1db3A1 ARG 171 HG2 -0.08 -0.06 -0.26 -0.04 1.67 1.23 1db3A1 ARG 171 HG3 -0.08 0.10 0.07 -0.04 1.67 1.72 1db3A1 ARG 171 HD2 -0.14 0.05 0.01 -0.04 3.22 3.11 1db3A1 ARG 171 HD3 -0.13 0.23 0.09 -0.04 3.22 3.37 1db3A1 GLU 172 H -0.06 0.62 0.07 -0.55 8.60 8.68 1db3A1 GLU 172 HA -0.07 0.07 0.46 -0.75 4.29 4.00 1db3A1 GLU 172 HB2 -0.06 0.00 0.14 -0.04 2.09 2.14 1db3A1 GLU 172 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.88 1db3A1 GLU 172 HG2 -0.05 -0.01 0.05 -0.04 2.34 2.29 1db3A1 GLU 172 HG3 -0.05 0.15 0.12 -0.04 2.34 2.52 1db3A1 SER 173 H -0.26 0.73 -0.04 -0.55 8.46 8.34 1db3A1 SER 173 HA -0.29 0.09 0.62 -0.75 4.49 4.16 1db3A1 SER 173 HB2 -1.07 0.05 0.11 -0.04 3.95 3.00 1db3A1 SER 173 HB3 -0.97 -0.07 0.01 -0.04 3.93 2.87 1db3A1 TYR 174 H -0.27 0.43 -0.09 -0.55 8.29 7.81 1db3A1 TYR 174 HA -0.07 0.22 1.03 -0.75 4.56 4.99 1db3A1 TYR 174 HB2 -0.06 0.08 0.08 -0.04 3.06 3.12 1db3A1 TYR 174 HB3 -0.05 -0.03 0.12 -0.04 2.98 2.97 1db3A1 TYR 174 HD2 -0.30 0.06 -0.01 -0.04 7.15 6.86 1db3A1 TYR 174 HE2 -0.92 -0.04 -0.06 -0.04 6.85 5.79 1db3A1 GLY 175 H -0.04 0.32 -0.15 -0.55 8.43 8.02 1db3A1 GLY 175 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 1db3A1 GLY 175 HA3 0.02 -0.02 0.45 -0.51 4.01 3.94 1db3A1 MET 176 H 0.08 0.14 -0.07 -0.55 8.47 8.07 1db3A1 MET 176 HA 0.10 0.20 0.58 -0.75 4.52 4.65 1db3A1 MET 176 HB2 0.15 -0.03 -0.18 -0.04 2.15 2.05 1db3A1 MET 176 HB3 0.12 0.03 -0.16 -0.04 2.03 1.98 1db3A1 MET 176 HG2 0.10 0.04 -0.01 -0.04 2.63 2.71 1db3A1 MET 176 HG3 0.14 0.05 -0.15 -0.04 2.56 2.56 1db3A1 MET 176 HE3 0.04 0.02 -0.08 -0.04 2.10 2.05 1db3A1 TYR 177 H 0.20 0.33 0.15 -0.55 8.29 8.42 1db3A1 TYR 177 HA 0.03 0.08 0.66 -0.75 4.56 4.57 1db3A1 TYR 177 HB2 0.03 0.10 0.12 -0.04 3.06 3.26 1db3A1 TYR 177 HB3 0.04 0.01 0.29 -0.04 2.98 3.28 1db3A1 TYR 177 HD2 0.03 -0.03 -0.21 -0.04 7.15 6.90 1db3A1 TYR 177 HE2 0.01 0.10 -0.31 -0.04 6.85 6.60 1db3A1 ALA 178 H -0.02 0.41 0.14 -0.55 8.40 8.38 1db3A1 ALA 178 HA 0.27 0.27 0.87 -0.75 4.34 5.01 1db3A1 ALA 178 HB3 0.11 -0.02 -0.12 -0.04 1.41 1.33 1db3A1 CYS 179 H 0.10 0.54 0.27 -0.55 8.50 8.86 1db3A1 CYS 179 HA -0.11 0.09 0.63 -0.75 4.58 4.44 1db3A1 CYS 179 HB2 0.02 0.07 -0.14 -0.04 2.97 2.88 1db3A1 CYS 179 HB3 -0.05 -0.01 -0.24 -0.04 2.97 2.63 1db3A1 ASN 180 H -0.14 0.15 0.13 -0.55 8.53 8.12 1db3A1 ASN 180 HA -0.29 0.28 1.05 -0.75 4.76 5.04 1db3A1 ASN 180 HB2 -0.16 -0.04 0.09 -0.04 2.88 2.72 1db3A1 ASN 180 HB3 0.01 -0.06 -0.08 -0.04 2.79 2.63 1db3A1 ASN 180 HD21 -0.82 0.21 0.01 -0.04 7.03 6.39 1db3A1 ASN 180 HD22 -0.89 -0.03 -0.01 -0.04 7.74 6.76 1db3A1 GLY 181 H -0.24 0.65 0.38 -0.55 8.43 8.67 1db3A1 GLY 181 HA2 0.17 0.26 0.93 -0.51 4.01 4.86 1db3A1 GLY 181 HA3 0.27 0.02 0.32 -0.51 4.01 4.11 1db3A1 ILE 182 H 0.16 0.74 0.15 -0.55 8.25 8.74 1db3A1 ILE 182 HA 0.04 -0.02 0.40 -0.75 4.18 3.84 1db3A1 ILE 182 HB 0.28 -0.09 0.08 -0.04 1.89 2.11 1db3A1 ILE 182 HG12 0.09 -0.02 -0.16 -0.04 1.49 1.36 1db3A1 ILE 182 HG13 0.21 0.05 -0.20 -0.04 1.21 1.23 1db3A1 ILE 182 HG23 0.05 0.00 -0.29 -0.04 0.93 0.65 1db3A1 ILE 182 HD13 0.30 0.01 -0.17 -0.04 0.88 0.98 1db3A1 LEU 183 H 0.08 0.48 -0.12 -0.55 8.37 8.26 1db3A1 LEU 183 HA 0.18 0.18 0.73 -0.75 4.35 4.68 1db3A1 LEU 183 HB2 0.18 0.03 0.22 -0.04 1.64 2.02 1db3A1 LEU 183 HB3 0.16 0.06 0.01 -0.04 1.64 1.84 1db3A1 LEU 183 HG 0.11 0.05 -0.13 -0.04 1.64 1.62 1db3A1 LEU 183 HD13 0.18 0.02 0.00 -0.04 0.93 1.09 1db3A1 LEU 183 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.64 1db3A1 PHE 184 H 0.55 0.61 0.33 -0.55 8.34 9.28 1db3A1 PHE 184 HA 0.21 0.00 0.80 -0.75 4.62 4.88 1db3A1 PHE 184 HB2 0.25 0.07 0.24 -0.04 3.15 3.66 1db3A1 PHE 184 HB3 0.19 -0.01 0.24 -0.04 3.06 3.44 1db3A1 PHE 184 HD2 0.13 0.10 -0.10 -0.04 7.28 7.36 1db3A1 PHE 184 HE2 0.16 0.02 -0.17 -0.04 7.38 7.35 1db3A1 PHE 184 HZ 0.03 0.11 -0.12 -0.04 7.32 7.30 1db3A1 ASN 185 H 0.32 0.09 0.21 -0.55 8.53 8.61 1db3A1 ASN 185 HA 0.28 -0.00 0.40 -0.75 4.76 4.68 1db3A1 ASN 185 HB2 0.23 0.22 0.21 -0.04 2.88 3.50 1db3A1 ASN 185 HB3 0.41 -0.06 0.03 -0.04 2.79 3.13 1db3A1 ASN 185 HD21 0.13 0.02 0.05 -0.04 7.03 7.19 1db3A1 ASN 185 HD22 0.10 -0.01 0.02 -0.04 7.74 7.80 1db3A1 HIS 186 H -0.06 0.23 0.22 -0.55 8.41 8.25 1db3A1 HIS 186 HA -0.16 0.16 0.69 -0.75 4.63 4.56 1db3A1 HIS 186 HB2 -0.56 -0.11 -0.34 -0.04 3.26 2.21 1db3A1 HIS 186 HB3 -1.05 0.10 -0.22 -0.04 3.20 1.99 1db3A1 HIS 186 HD2 -0.08 -0.08 -0.06 -0.04 6.97 6.71 1db3A1 HIS 186 HE1 0.13 0.04 -0.03 -0.04 7.75 7.85 1db3A1 GLU 187 H -0.13 0.67 0.32 -0.55 8.60 8.91 1db3A1 GLU 187 HA -0.29 0.19 1.03 -0.75 4.29 4.47 1db3A1 GLU 187 HB2 -0.18 0.08 -0.01 -0.04 2.09 1.95 1db3A1 GLU 187 HB3 -0.21 -0.01 0.13 -0.04 1.99 1.86 1db3A1 GLU 187 HG2 -0.05 0.08 -0.06 -0.04 2.34 2.27 1db3A1 GLU 187 HG3 -0.34 0.04 -0.09 -0.04 2.34 1.91 1db3A1 SER 188 H -0.19 0.39 0.26 -0.55 8.46 8.38 1db3A1 SER 188 HA -0.28 0.15 0.41 -0.75 4.49 4.01 1db3A1 SER 188 HB2 -0.04 0.14 0.19 -0.04 3.95 4.20 1db3A1 SER 188 HB3 -0.41 0.14 -0.06 -0.04 3.93 3.56 1db3A1 PRO 189 HA -0.01 0.13 0.46 -0.51 4.44 4.51 1db3A1 PRO 189 HB2 0.05 0.05 -0.03 -0.04 2.28 2.30 1db3A1 PRO 189 HB3 0.02 0.13 0.09 -0.04 2.02 2.22 1db3A1 PRO 189 HG2 0.09 0.11 0.01 -0.04 2.03 2.19 1db3A1 PRO 189 HG3 0.04 0.07 -0.24 -0.04 2.03 1.86 1db3A1 PRO 189 HD2 0.19 0.12 0.18 -0.04 3.68 4.12 1db3A1 PRO 189 HD3 0.07 0.08 0.18 -0.04 3.65 3.94 1db3A1 ARG 190 H 0.05 -0.06 -0.42 -0.55 8.46 7.47 1db3A1 ARG 190 HA -0.05 0.30 0.69 -0.75 4.34 4.53 1db3A1 ARG 190 HB2 -0.02 -0.11 -0.04 -0.04 1.90 1.68 1db3A1 ARG 190 HB3 -0.10 0.01 0.03 -0.04 1.80 1.69 1db3A1 ARG 190 HG2 -0.12 0.11 -0.07 -0.04 1.67 1.55 1db3A1 ARG 190 HG3 -0.08 -0.07 -0.12 -0.04 1.67 1.37 1db3A1 ARG 190 HD2 -0.84 -0.05 -0.04 -0.04 3.22 2.25 1db3A1 ARG 190 HD3 -0.34 0.06 -0.06 -0.04 3.22 2.84 1db3A1 ARG 191 H -0.08 0.25 -0.32 -0.55 8.46 7.76 1db3A1 ARG 191 HA -0.23 -0.10 0.41 -0.75 4.34 3.67 1db3A1 ARG 191 HB2 -0.22 -0.20 0.23 -0.04 1.90 1.67 1db3A1 ARG 191 HB3 -0.14 0.14 0.10 -0.04 1.80 1.85 1db3A1 ARG 191 HG2 -0.26 -0.12 0.03 -0.04 1.67 1.28 1db3A1 ARG 191 HG3 -0.30 0.18 -0.06 -0.04 1.67 1.45 1db3A1 ARG 191 HD2 -1.05 -0.10 0.16 -0.04 3.22 2.20 1db3A1 ARG 191 HD3 -0.51 0.04 0.18 -0.04 3.22 2.89 1db3A1 GLY 192 H -0.21 -0.03 0.23 -0.55 8.43 7.86 1db3A1 GLY 192 HA2 0.03 0.19 0.46 -0.51 4.01 4.19 1db3A1 GLY 192 HA3 0.16 -0.06 0.40 -0.51 4.01 4.01 1db3A1 GLU 193 H 0.04 0.21 0.17 -0.55 8.60 8.48 1db3A1 GLU 193 HA 0.04 0.09 0.27 -0.75 4.29 3.94 1db3A1 GLU 193 HB2 0.01 0.06 0.13 -0.04 2.09 2.24 1db3A1 GLU 193 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 1db3A1 GLU 193 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 1db3A1 GLU 193 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 1db3A1 THR 194 H 0.12 -0.05 -0.52 -0.55 8.28 7.28 1db3A1 THR 194 HA -0.04 0.21 0.50 -0.75 4.39 4.31 1db3A1 THR 194 HB -0.16 0.03 0.02 -0.04 4.32 4.17 1db3A1 THR 194 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 1db3A1 PHE 195 H 0.41 0.35 -0.15 -0.55 8.34 8.40 1db3A1 PHE 195 HA -0.03 0.08 0.57 -0.75 4.62 4.49 1db3A1 PHE 195 HB2 -0.06 0.09 0.08 -0.04 3.15 3.21 1db3A1 PHE 195 HB3 -0.03 -0.10 0.08 -0.04 3.06 2.96 1db3A1 PHE 195 HD2 -0.02 0.09 0.05 -0.04 7.28 7.36 1db3A1 PHE 195 HE2 -0.03 0.02 0.02 -0.04 7.38 7.34 1db3A1 PHE 195 HZ -0.06 -0.08 0.01 -0.04 7.32 7.15 1db3A1 VAL 196 H 0.08 0.13 0.15 -0.55 8.24 8.05 1db3A1 VAL 196 HA -0.02 0.20 0.34 -0.75 4.13 3.90 1db3A1 VAL 196 HB 0.03 0.06 0.13 -0.04 2.12 2.30 1db3A1 VAL 196 HG13 0.12 -0.01 -0.04 -0.04 0.97 1.00 1db3A1 VAL 196 HG23 0.01 0.02 -0.01 -0.04 0.95 0.94 1db3A1 THR 197 H -0.12 0.03 -0.20 -0.55 8.28 7.45 1db3A1 THR 197 HA -0.89 0.13 0.36 -0.75 4.39 3.23 1db3A1 THR 197 HB -0.49 0.07 -0.07 -0.04 4.32 3.78 1db3A1 THR 197 HG23 -1.40 0.00 -0.04 -0.04 1.22 -0.26 1db3A1 ARG 198 H -0.05 0.08 -0.23 -0.55 8.46 7.71 1db3A1 ARG 198 HA -0.01 0.07 0.42 -0.75 4.34 4.07 1db3A1 ARG 198 HB2 -0.04 -0.12 -0.09 -0.04 1.90 1.62 1db3A1 ARG 198 HB3 0.03 0.14 -0.11 -0.04 1.80 1.81 1db3A1 ARG 198 HG2 -0.00 0.16 -0.26 -0.04 1.67 1.53 1db3A1 ARG 198 HG3 0.00 -0.02 -0.14 -0.04 1.67 1.48 1db3A1 ARG 198 HD2 -0.01 -0.11 0.04 -0.04 3.22 3.09 1db3A1 ARG 198 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1db3A1 LYS 199 H -0.01 0.29 -0.36 -0.55 8.42 7.79 1db3A1 LYS 199 HA 0.01 0.09 0.38 -0.75 4.32 4.04 1db3A1 LYS 199 HB2 -0.01 0.16 0.00 -0.04 1.87 1.98 1db3A1 LYS 199 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.83 1db3A1 LYS 199 HG2 0.01 -0.02 -0.28 -0.04 1.46 1.13 1db3A1 LYS 199 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1db3A1 LYS 199 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 1db3A1 LYS 199 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 1db3A1 LYS 199 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1db3A1 LYS 199 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1db3A1 ILE 200 H -0.02 0.47 -0.23 -0.55 8.25 7.93 1db3A1 ILE 200 HA 0.05 0.05 0.40 -0.75 4.18 3.93 1db3A1 ILE 200 HB 0.09 0.06 0.12 -0.04 1.89 2.12 1db3A1 ILE 200 HG12 0.08 -0.01 -0.05 -0.04 1.49 1.46 1db3A1 ILE 200 HG13 0.00 0.09 0.04 -0.04 1.21 1.31 1db3A1 ILE 200 HG23 0.21 -0.01 -0.21 -0.04 0.93 0.88 1db3A1 ILE 200 HD13 -0.02 -0.05 -0.12 -0.04 0.88 0.66 1db3A1 THR 201 H 0.08 0.45 -0.12 -0.55 8.28 8.13 1db3A1 THR 201 HA 0.04 0.05 0.31 -0.75 4.39 4.03 1db3A1 THR 201 HB 0.01 0.02 -0.15 -0.04 4.32 4.16 1db3A1 THR 201 HG23 0.09 0.03 -0.01 -0.04 1.22 1.30 1db3A1 ARG 202 H 0.02 0.56 -0.20 -0.55 8.46 8.29 1db3A1 ARG 202 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1db3A1 ARG 202 HB2 0.01 0.32 0.19 -0.04 1.90 2.38 1db3A1 ARG 202 HB3 0.01 0.03 0.06 -0.04 1.80 1.85 1db3A1 ARG 202 HG2 0.01 -0.01 0.06 -0.04 1.67 1.68 1db3A1 ARG 202 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 1db3A1 ARG 202 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1db3A1 ARG 202 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.09 1db3A1 ALA 203 H 0.02 0.56 -0.16 -0.55 8.40 8.28 1db3A1 ALA 203 HA 0.02 0.01 0.33 -0.75 4.34 3.95 1db3A1 ALA 203 HB3 0.03 0.00 0.06 -0.04 1.41 1.47 1db3A1 ILE 204 H 0.02 0.68 -0.09 -0.55 8.25 8.31 1db3A1 ILE 204 HA 0.01 0.01 0.31 -0.75 4.18 3.75 1db3A1 ILE 204 HB 0.01 0.06 0.05 -0.04 1.89 1.98 1db3A1 ILE 204 HG12 0.04 0.05 0.01 -0.04 1.49 1.54 1db3A1 ILE 204 HG13 0.02 -0.08 -0.11 -0.04 1.21 1.00 1db3A1 ILE 204 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.59 1db3A1 ILE 204 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1db3A1 ALA 205 H 0.01 0.49 -0.32 -0.55 8.40 8.03 1db3A1 ALA 205 HA 0.00 0.04 0.37 -0.75 4.34 4.00 1db3A1 ALA 205 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1db3A1 ASN 206 H 0.01 0.59 -0.08 -0.55 8.53 8.50 1db3A1 ASN 206 HA 0.02 0.04 0.36 -0.75 4.76 4.43 1db3A1 ASN 206 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 1db3A1 ASN 206 HB3 0.01 -0.08 -0.11 -0.04 2.79 2.57 1db3A1 ASN 206 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1db3A1 ASN 206 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.68 1db3A1 ILE 207 H 0.01 0.63 -0.29 -0.55 8.25 8.05 1db3A1 ILE 207 HA 0.00 0.15 0.36 -0.75 4.18 3.94 1db3A1 ILE 207 HB -0.00 0.04 0.01 -0.04 1.89 1.90 1db3A1 ILE 207 HG12 0.00 -0.13 -0.52 -0.04 1.49 0.80 1db3A1 ILE 207 HG13 0.01 0.25 -0.14 -0.04 1.21 1.28 1db3A1 ILE 207 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 1db3A1 ILE 207 HD13 -0.01 -0.02 -0.40 -0.04 0.88 0.41 1db3A1 ALA 208 H 0.00 0.62 -0.10 -0.55 8.40 8.37 1db3A1 ALA 208 HA -0.00 -0.03 0.30 -0.75 4.34 3.86 1db3A1 ALA 208 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 1db3A1 GLN 209 H 0.01 0.43 -0.38 -0.55 8.47 7.98 1db3A1 GLN 209 HA 0.01 0.08 0.67 -0.75 4.36 4.38 1db3A1 GLN 209 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1db3A1 GLN 209 HB3 0.03 -0.07 0.08 -0.04 2.02 2.02 1db3A1 GLN 209 HG2 0.01 0.09 0.02 -0.04 2.40 2.48 1db3A1 GLN 209 HG3 0.02 -0.13 -0.10 -0.04 2.39 2.15 1db3A1 GLN 209 HE21 0.02 -0.08 0.00 -0.04 6.97 6.87 1db3A1 GLN 209 HE22 0.01 0.35 -0.00 -0.04 7.69 8.00 1db3A1 GLY 210 H 0.01 0.53 -0.54 -0.55 8.43 7.88 1db3A1 GLY 210 HA2 0.01 0.14 0.39 -0.51 4.01 4.04 1db3A1 GLY 210 HA3 0.01 -0.03 0.40 -0.51 4.01 3.88 1db3A1 LEU 211 H 0.01 0.67 -0.08 -0.55 8.37 8.43 1db3A1 LEU 211 HA 0.01 0.14 0.70 -0.75 4.35 4.45 1db3A1 LEU 211 HB2 0.01 -0.07 0.01 -0.04 1.64 1.55 1db3A1 LEU 211 HB3 -0.01 -0.09 0.06 -0.04 1.64 1.56 1db3A1 LEU 211 HG 0.03 0.10 -0.17 -0.04 1.64 1.56 1db3A1 LEU 211 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 1db3A1 LEU 211 HD23 0.03 0.00 -0.21 -0.04 0.89 0.68 1db3A1 GLU 212 H 0.01 0.37 -0.12 -0.55 8.60 8.31 1db3A1 GLU 212 HA 0.01 0.10 0.56 -0.75 4.29 4.21 1db3A1 GLU 212 HB2 0.01 -0.03 -0.26 -0.04 2.09 1.77 1db3A1 GLU 212 HB3 0.02 -0.09 0.02 -0.04 1.99 1.90 1db3A1 GLU 212 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 1db3A1 GLU 212 HG3 0.00 0.21 -0.39 -0.04 2.34 2.12 1db3A1 SER 213 H 0.03 0.01 0.15 -0.55 8.46 8.09 1db3A1 SER 213 HA 0.00 0.34 1.12 -0.75 4.49 5.20 1db3A1 SER 213 HB2 0.03 -0.06 0.02 -0.04 3.95 3.89 1db3A1 SER 213 HB3 0.01 0.03 0.05 -0.04 3.93 3.97 1db3A1 CYS 214 H 0.03 0.06 0.17 -0.55 8.50 8.22 1db3A1 CYS 214 HA -0.06 0.31 0.87 -0.75 4.58 4.95 1db3A1 CYS 214 HB2 0.01 -0.01 -0.30 -0.04 2.97 2.64 1db3A1 CYS 214 HB3 0.06 -0.08 -0.13 -0.04 2.97 2.78 1db3A1 LEU 215 H -0.12 0.59 0.18 -0.55 8.37 8.48 1db3A1 LEU 215 HA 0.04 0.12 0.88 -0.75 4.35 4.65 1db3A1 LEU 215 HB2 0.01 0.03 -0.05 -0.04 1.64 1.59 1db3A1 LEU 215 HB3 -0.01 0.08 0.21 -0.04 1.64 1.88 1db3A1 LEU 215 HG 0.05 -0.07 -0.36 -0.04 1.64 1.21 1db3A1 LEU 215 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.86 1db3A1 LEU 215 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.82 1db3A1 TYR 216 H 0.20 0.20 0.08 -0.55 8.29 8.21 1db3A1 TYR 216 HA 0.06 0.39 0.96 -0.75 4.56 5.22 1db3A1 TYR 216 HB2 0.04 -0.02 0.07 -0.04 3.06 3.12 1db3A1 TYR 216 HB3 0.07 -0.04 -0.09 -0.04 2.98 2.88 1db3A1 TYR 216 HD2 0.05 -0.01 -0.43 -0.04 7.15 6.71 1db3A1 TYR 216 HE2 0.03 0.06 -0.14 -0.04 6.85 6.75 1db3A1 LEU 217 H 0.15 0.61 0.38 -0.55 8.37 8.96 1db3A1 LEU 217 HA 0.10 0.16 0.86 -0.75 4.35 4.72 1db3A1 LEU 217 HB2 0.13 0.08 -0.06 -0.04 1.64 1.75 1db3A1 LEU 217 HB3 0.11 -0.16 0.02 -0.04 1.64 1.58 1db3A1 LEU 217 HG 0.08 0.01 -0.51 -0.04 1.64 1.19 1db3A1 LEU 217 HD13 0.12 -0.01 -0.15 -0.04 0.93 0.85 1db3A1 LEU 217 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 1db3A1 GLY 218 H 0.12 0.07 0.01 -0.55 8.43 8.08 1db3A1 GLY 218 HA2 0.27 0.18 0.53 -0.51 4.01 4.48 1db3A1 GLY 218 HA3 0.15 0.11 0.31 -0.51 4.01 4.07 1db3A1 ASN 219 H 0.00 0.20 0.20 -0.55 8.53 8.38 1db3A1 ASN 219 HA 0.35 0.08 0.42 -0.75 4.76 4.85 1db3A1 ASN 219 HB2 -0.49 0.00 0.20 -0.04 2.88 2.54 1db3A1 ASN 219 HB3 -0.10 -0.00 0.24 -0.04 2.79 2.88 1db3A1 ASN 219 HD21 -0.08 0.04 -0.03 -0.04 7.03 6.92 1db3A1 ASN 219 HD22 -0.54 0.09 -0.26 -0.04 7.74 6.99 1db3A1 MET 220 H 0.18 0.24 0.17 -0.55 8.47 8.52 1db3A1 MET 220 HA 0.10 0.11 0.54 -0.75 4.52 4.51 1db3A1 MET 220 HB2 0.05 0.06 0.03 -0.04 2.15 2.24 1db3A1 MET 220 HB3 -0.01 -0.11 0.09 -0.04 2.03 1.96 1db3A1 MET 220 HG2 0.12 -0.05 -0.16 -0.04 2.63 2.50 1db3A1 MET 220 HG3 0.14 0.20 -0.09 -0.04 2.56 2.76 1db3A1 MET 220 HE3 0.21 0.03 -0.28 -0.04 2.10 2.02 1db3A1 ASP 221 H 0.06 0.03 -0.38 -0.55 8.40 7.57 1db3A1 ASP 221 HA 0.02 0.13 0.62 -0.75 4.63 4.64 1db3A1 ASP 221 HB2 0.03 -0.04 0.02 -0.04 2.71 2.67 1db3A1 ASP 221 HB3 0.01 0.09 -0.01 -0.04 2.70 2.75 1db3A1 SER 222 H 0.02 0.16 -0.24 -0.55 8.46 7.85 1db3A1 SER 222 HA -0.02 0.08 0.38 -0.75 4.49 4.17 1db3A1 SER 222 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 1db3A1 SER 222 HB3 0.03 -0.05 0.12 -0.04 3.93 3.99 1db3A1 LEU 223 H -0.05 0.18 0.22 -0.55 8.37 8.17 1db3A1 LEU 223 HA -0.07 0.20 0.85 -0.75 4.35 4.57 1db3A1 LEU 223 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 1db3A1 LEU 223 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.44 1db3A1 LEU 223 HG -0.02 0.12 0.02 -0.04 1.64 1.72 1db3A1 LEU 223 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1db3A1 LEU 223 HD23 -0.01 -0.03 -0.21 -0.04 0.89 0.61 1db3A1 ARG 224 H -0.35 0.65 0.41 -0.55 8.46 8.62 1db3A1 ARG 224 HA -0.35 0.27 1.07 -0.75 4.34 4.58 1db3A1 ARG 224 HB2 -2.83 -0.02 -0.07 -0.04 1.90 -1.06 1db3A1 ARG 224 HB3 -1.24 -0.08 0.00 -0.04 1.80 0.44 1db3A1 ARG 224 HG2 -0.45 0.06 -0.36 -0.04 1.67 0.88 1db3A1 ARG 224 HG3 -0.53 -0.06 -0.13 -0.04 1.67 0.90 1db3A1 ARG 224 HD2 -0.21 -0.07 -0.04 -0.04 3.22 2.87 1db3A1 ARG 224 HD3 -0.20 0.24 -0.25 -0.04 3.22 2.96 1db3A1 ASP 225 H -0.27 0.18 0.18 -0.55 8.40 7.94 1db3A1 ASP 225 HA 0.02 0.44 0.95 -0.75 4.63 5.28 1db3A1 ASP 225 HB2 -0.01 0.14 0.12 -0.04 2.71 2.91 1db3A1 ASP 225 HB3 0.11 -0.05 0.28 -0.04 2.70 3.00 1db3A1 TRP 226 H 0.33 0.31 0.09 -0.55 7.97 8.15 1db3A1 TRP 226 HA 0.14 0.22 0.93 -0.75 4.62 5.15 1db3A1 TRP 226 HB2 0.13 0.02 0.06 -0.04 3.23 3.40 1db3A1 TRP 226 HB3 0.09 0.01 -0.11 -0.04 3.23 3.17 1db3A1 TRP 226 HD1 0.03 -0.02 -0.14 -0.04 7.22 7.05 1db3A1 TRP 226 HE1 -0.05 -0.07 -0.07 -0.04 10.20 9.96 1db3A1 TRP 226 HE3 0.19 0.02 -0.09 -0.04 7.59 7.67 1db3A1 TRP 226 HZ2 -0.15 -0.03 -0.10 -0.04 7.44 7.12 1db3A1 TRP 226 HZ3 0.27 0.04 -0.27 -0.04 7.13 7.13 1db3A1 TRP 226 HH2 0.04 -0.00 -0.24 -0.04 7.19 6.94 1db3A1 GLY 227 H 0.23 0.48 0.25 -0.55 8.43 8.84 1db3A1 GLY 227 HA2 0.21 0.23 0.84 -0.51 4.01 4.78 1db3A1 GLY 227 HA3 0.15 0.06 0.26 -0.51 4.01 3.98 1db3A1 HIS 228 H 0.12 0.21 0.14 -0.55 8.41 8.34 1db3A1 HIS 228 HA -0.10 0.26 1.00 -0.75 4.63 5.04 1db3A1 HIS 228 HB2 -0.03 0.09 -0.02 -0.04 3.26 3.26 1db3A1 HIS 228 HB3 -0.02 -0.09 0.16 -0.04 3.20 3.20 1db3A1 HIS 228 HD2 -0.06 -0.01 -0.03 -0.04 6.97 6.82 1db3A1 HIS 228 HE1 -0.43 0.09 0.04 -0.04 7.75 7.41 1db3A1 ALA 229 H -0.42 0.74 0.21 -0.55 8.40 8.38 1db3A1 ALA 229 HA 0.05 0.04 0.23 -0.75 4.34 3.90 1db3A1 ALA 229 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.24 1db3A1 LYS 230 H 0.50 0.08 -0.31 -0.55 8.42 8.14 1db3A1 LYS 230 HA -0.16 0.12 0.32 -0.75 4.32 3.84 1db3A1 LYS 230 HB2 -0.22 -0.09 0.04 -0.04 1.87 1.56 1db3A1 LYS 230 HB3 -0.12 0.11 -0.06 -0.04 1.79 1.69 1db3A1 LYS 230 HG2 -0.46 0.07 0.00 -0.04 1.46 1.02 1db3A1 LYS 230 HG3 -0.54 -0.09 0.02 -0.04 1.46 0.81 1db3A1 LYS 230 HD2 -0.29 -0.04 -0.02 -0.04 1.69 1.30 1db3A1 LYS 230 HD3 -0.10 0.07 -0.03 -0.04 1.68 1.59 1db3A1 LYS 230 HE2 0.14 0.04 -0.02 -0.04 2.99 3.11 1db3A1 LYS 230 HE3 0.07 -0.05 -0.01 -0.04 2.99 2.96 1db3A1 ASP 231 H 0.18 0.21 -0.12 -0.55 8.40 8.13 1db3A1 ASP 231 HA 0.23 0.15 0.50 -0.75 4.63 4.76 1db3A1 ASP 231 HB2 0.47 0.04 0.19 -0.04 2.71 3.36 1db3A1 ASP 231 HB3 0.65 0.08 0.01 -0.04 2.70 3.40 1db3A1 TYR 232 H 0.37 0.30 -0.22 -0.55 8.29 8.18 1db3A1 TYR 232 HA -0.22 0.08 0.38 -0.75 4.56 4.05 1db3A1 TYR 232 HB2 -0.15 0.03 0.03 -0.04 3.06 2.92 1db3A1 TYR 232 HB3 -0.31 0.02 -0.07 -0.04 2.98 2.58 1db3A1 TYR 232 HD2 -0.11 -0.06 -0.18 -0.04 7.15 6.76 1db3A1 TYR 232 HE2 0.29 0.06 -0.16 -0.04 6.85 6.99 1db3A1 VAL 233 H -0.01 0.57 -0.09 -0.55 8.24 8.16 1db3A1 VAL 233 HA -0.18 0.03 0.31 -0.75 4.13 3.53 1db3A1 VAL 233 HB -0.20 0.02 0.00 -0.04 2.12 1.90 1db3A1 VAL 233 HG13 0.03 0.05 -0.01 -0.04 0.97 0.99 1db3A1 VAL 233 HG23 -0.24 0.04 -0.21 -0.04 0.95 0.50 1db3A1 LYS 234 H -0.19 0.23 -0.58 -0.55 8.42 7.32 1db3A1 LYS 234 HA -0.89 0.09 0.40 -0.75 4.32 3.17 1db3A1 LYS 234 HB2 -0.25 0.03 0.10 -0.04 1.87 1.71 1db3A1 LYS 234 HB3 0.12 0.15 0.13 -0.04 1.79 2.15 1db3A1 LYS 234 HG2 0.29 -0.00 -0.23 -0.04 1.46 1.47 1db3A1 LYS 234 HG3 0.20 0.02 0.00 -0.04 1.46 1.64 1db3A1 LYS 234 HD2 0.20 -0.04 -0.00 -0.04 1.69 1.81 1db3A1 LYS 234 HD3 0.30 -0.03 -0.00 -0.04 1.68 1.91 1db3A1 LYS 234 HE2 0.33 0.03 -0.06 -0.04 2.99 3.26 1db3A1 LYS 234 HE3 0.30 0.03 -0.03 -0.04 2.99 3.25 1db3A1 MET 235 H -0.30 0.32 -0.15 -0.55 8.47 7.79 1db3A1 MET 235 HA -0.38 0.07 0.37 -0.75 4.52 3.83 1db3A1 MET 235 HB2 -2.54 -0.02 0.02 -0.04 2.15 -0.43 1db3A1 MET 235 HB3 -0.97 0.07 0.10 -0.04 2.03 1.19 1db3A1 MET 235 HG2 -1.17 -0.08 -0.12 -0.04 2.63 1.22 1db3A1 MET 235 HG3 -0.57 0.03 -0.35 -0.04 2.56 1.63 1db3A1 MET 235 HE3 -0.69 0.01 -0.09 -0.04 2.10 1.28 1db3A1 GLN 236 H -0.34 0.40 -0.32 -0.55 8.47 7.66 1db3A1 GLN 236 HA -0.46 0.00 0.25 -0.75 4.36 3.40 1db3A1 GLN 236 HB2 -0.37 0.17 0.08 -0.04 2.15 1.99 1db3A1 GLN 236 HB3 -0.86 -0.01 -0.10 -0.04 2.02 1.01 1db3A1 GLN 236 HG2 -0.46 -0.04 -0.08 -0.04 2.40 1.78 1db3A1 GLN 236 HG3 -0.29 0.22 -0.03 -0.04 2.39 2.26 1db3A1 GLN 236 HE21 -0.04 -0.09 -0.13 -0.04 6.97 6.67 1db3A1 GLN 236 HE22 -0.28 0.14 -0.05 -0.04 7.69 7.45 1db3A1 TRP 237 H -0.02 0.37 -0.30 -0.55 7.97 7.48 1db3A1 TRP 237 HA 0.17 0.04 0.31 -0.75 4.62 4.38 1db3A1 TRP 237 HB2 -0.09 -0.05 0.02 -0.04 3.23 3.08 1db3A1 TRP 237 HB3 -0.11 0.09 0.12 -0.04 3.23 3.29 1db3A1 TRP 237 HD1 0.16 -0.03 -0.08 -0.04 7.22 7.23 1db3A1 TRP 237 HE1 0.36 0.04 -0.09 -0.04 10.20 10.47 1db3A1 TRP 237 HE3 0.19 0.07 -0.05 -0.04 7.59 7.76 1db3A1 TRP 237 HZ2 0.15 0.03 -0.05 -0.04 7.44 7.53 1db3A1 TRP 237 HZ3 0.18 -0.03 -0.05 -0.04 7.13 7.19 1db3A1 TRP 237 HH2 0.11 -0.00 -0.04 -0.04 7.19 7.21 1db3A1 MET 238 H 0.11 0.50 -0.16 -0.55 8.47 8.37 1db3A1 MET 238 HA -0.67 0.04 0.35 -0.75 4.52 3.49 1db3A1 MET 238 HB2 -0.09 0.03 0.14 -0.04 2.15 2.18 1db3A1 MET 238 HB3 -0.10 -0.01 -0.03 -0.04 2.03 1.85 1db3A1 MET 238 HG2 0.17 0.01 -0.00 -0.04 2.63 2.77 1db3A1 MET 238 HG3 0.51 0.10 0.02 -0.04 2.56 3.14 1db3A1 MET 238 HE3 0.16 0.00 -0.16 -0.04 2.10 2.07 1db3A1 MET 239 H -0.15 0.54 -0.34 -0.55 8.47 7.97 1db3A1 MET 239 HA -0.03 -0.01 0.32 -0.75 4.52 4.05 1db3A1 MET 239 HB2 0.02 0.17 0.04 -0.04 2.15 2.34 1db3A1 MET 239 HB3 0.19 -0.04 0.01 -0.04 2.03 2.14 1db3A1 MET 239 HG2 -0.06 -0.02 -0.04 -0.04 2.63 2.47 1db3A1 MET 239 HG3 -0.24 0.09 -0.05 -0.04 2.56 2.31 1db3A1 MET 239 HE3 0.33 0.02 -0.14 -0.04 2.10 2.27 1db3A1 LEU 240 H -0.18 0.48 -0.66 -0.55 8.37 7.46 1db3A1 LEU 240 HA 0.02 0.14 0.78 -0.75 4.35 4.53 1db3A1 LEU 240 HB2 -0.15 0.10 -0.00 -0.04 1.64 1.55 1db3A1 LEU 240 HB3 -0.23 0.01 0.09 -0.04 1.64 1.47 1db3A1 LEU 240 HG -0.03 0.06 -0.18 -0.04 1.64 1.45 1db3A1 LEU 240 HD13 -0.42 -0.01 -0.15 -0.04 0.93 0.31 1db3A1 LEU 240 HD23 0.11 0.01 -0.37 -0.04 0.89 0.60 1db3A1 GLN 241 H -0.25 0.55 -0.08 -0.55 8.47 8.14 1db3A1 GLN 241 HA -0.22 0.22 0.88 -0.75 4.36 4.48 1db3A1 GLN 241 HB2 -0.37 0.01 0.08 -0.04 2.15 1.83 1db3A1 GLN 241 HB3 -0.29 -0.06 0.14 -0.04 2.02 1.78 1db3A1 GLN 241 HG2 -1.17 0.13 0.01 -0.04 2.40 1.33 1db3A1 GLN 241 HG3 -1.63 -0.10 -0.06 -0.04 2.39 0.55 1db3A1 GLN 241 HE21 -0.14 -0.04 -0.16 -0.04 6.97 6.59 1db3A1 GLN 241 HE22 -0.85 0.40 -0.10 -0.04 7.69 7.11 1db3A1 GLN 242 H 0.07 0.08 -0.30 -0.55 8.47 7.77 1db3A1 GLN 242 HA 0.03 0.10 0.51 -0.75 4.36 4.24 1db3A1 GLN 242 HB2 0.20 0.16 -0.05 -0.04 2.15 2.42 1db3A1 GLN 242 HB3 0.09 -0.19 0.16 -0.04 2.02 2.03 1db3A1 GLN 242 HG2 0.05 0.08 -0.02 -0.04 2.40 2.46 1db3A1 GLN 242 HG3 0.10 -0.04 -0.02 -0.04 2.39 2.39 1db3A1 GLN 242 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 1db3A1 GLN 242 HE22 0.04 -0.07 0.04 -0.04 7.69 7.66 1db3A1 GLU 243 H 0.07 0.06 0.15 -0.55 8.60 8.34 1db3A1 GLU 243 HA 0.10 0.20 0.62 -0.75 4.29 4.45 1db3A1 GLU 243 HB2 0.04 -0.05 0.09 -0.04 2.09 2.13 1db3A1 GLU 243 HB3 0.05 -0.00 0.06 -0.04 1.99 2.06 1db3A1 GLU 243 HG2 0.04 0.07 0.00 -0.04 2.34 2.41 1db3A1 GLU 243 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1db3A1 GLN 244 H 0.06 0.07 -0.01 -0.55 8.47 8.05 1db3A1 GLN 244 HA -0.08 0.27 0.77 -0.75 4.36 4.56 1db3A1 GLN 244 HB2 -0.03 -0.10 -0.02 -0.04 2.15 1.95 1db3A1 GLN 244 HB3 -0.09 0.10 -0.01 -0.04 2.02 1.99 1db3A1 GLN 244 HG2 0.01 -0.11 -0.31 -0.04 2.40 1.94 1db3A1 GLN 244 HG3 -0.02 -0.06 -0.06 -0.04 2.39 2.22 1db3A1 GLN 244 HE21 0.02 -0.00 0.03 -0.04 6.97 6.98 1db3A1 GLN 244 HE22 0.02 -0.12 -0.09 -0.04 7.69 7.46 1db3A1 PRO 245 HA -0.53 0.12 0.52 -0.51 4.44 4.04 1db3A1 PRO 245 HB2 -0.31 0.13 -0.11 -0.04 2.28 1.95 1db3A1 PRO 245 HB3 -1.10 -0.02 0.01 -0.04 2.02 0.88 1db3A1 PRO 245 HG2 -0.23 -0.03 0.14 -0.04 2.03 1.86 1db3A1 PRO 245 HG3 -0.26 0.20 0.16 -0.04 2.03 2.09 1db3A1 PRO 245 HD2 -0.22 0.07 0.20 -0.04 3.68 3.68 1db3A1 PRO 245 HD3 -0.56 0.20 0.09 -0.04 3.65 3.34 1db3A1 GLU 246 H -0.04 0.31 0.20 -0.55 8.60 8.53 1db3A1 GLU 246 HA -0.17 0.09 0.71 -0.75 4.29 4.16 1db3A1 GLU 246 HB2 0.02 0.05 -0.10 -0.04 2.09 2.03 1db3A1 GLU 246 HB3 -0.51 0.01 -0.11 -0.04 1.99 1.33 1db3A1 GLU 246 HG2 -0.18 -0.06 0.12 -0.04 2.34 2.18 1db3A1 GLU 246 HG3 -0.10 0.13 -0.19 -0.04 2.34 2.14 1db3A1 ASP 247 H -0.25 0.12 0.18 -0.55 8.40 7.91 1db3A1 ASP 247 HA -0.03 0.23 0.81 -0.75 4.63 4.88 1db3A1 ASP 247 HB2 -0.13 -0.01 0.13 -0.04 2.71 2.67 1db3A1 ASP 247 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1db3A1 PHE 248 H 0.17 0.57 0.38 -0.55 8.34 8.90 1db3A1 PHE 248 HA 0.05 0.09 0.87 -0.75 4.62 4.88 1db3A1 PHE 248 HB2 -0.02 0.01 -0.06 -0.04 3.15 3.04 1db3A1 PHE 248 HB3 -0.01 0.04 -0.11 -0.04 3.06 2.94 1db3A1 PHE 248 HD2 0.03 -0.06 -0.19 -0.04 7.28 7.01 1db3A1 PHE 248 HE2 0.02 0.07 -0.19 -0.04 7.38 7.24 1db3A1 PHE 248 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 1db3A1 VAL 249 H 0.22 0.10 0.16 -0.55 8.24 8.17 1db3A1 VAL 249 HA 0.27 0.13 0.61 -0.75 4.13 4.39 1db3A1 VAL 249 HB 0.15 -0.00 0.14 -0.04 2.12 2.37 1db3A1 VAL 249 HG13 0.07 -0.03 -0.38 -0.04 0.97 0.58 1db3A1 VAL 249 HG23 0.31 0.01 -0.14 -0.04 0.95 1.08 1db3A1 ILE 250 H 0.19 0.77 0.16 -0.55 8.25 8.83 1db3A1 ILE 250 HA -0.27 0.18 0.80 -0.75 4.18 4.14 1db3A1 ILE 250 HB -0.21 -0.09 0.00 -0.04 1.89 1.55 1db3A1 ILE 250 HG12 -0.35 0.10 -0.36 -0.04 1.49 0.84 1db3A1 ILE 250 HG13 -0.03 0.05 -0.43 -0.04 1.21 0.76 1db3A1 ILE 250 HG23 -1.29 0.00 -0.13 -0.04 0.93 -0.52 1db3A1 ILE 250 HD13 -0.19 0.01 -0.18 -0.04 0.88 0.49 1db3A1 ALA 251 H 0.13 0.39 0.03 -0.55 8.40 8.40 1db3A1 ALA 251 HA 0.30 0.10 0.47 -0.75 4.34 4.46 1db3A1 ALA 251 HB3 -0.19 -0.01 -0.10 -0.04 1.41 1.06 1db3A1 THR 252 H 0.19 0.01 0.11 -0.55 8.28 8.04 1db3A1 THR 252 HA 0.13 0.28 0.91 -0.75 4.39 4.95 1db3A1 THR 252 HB 0.13 0.09 0.08 -0.04 4.32 4.58 1db3A1 THR 252 HG23 0.32 0.04 -0.14 -0.04 1.22 1.40 1db3A1 GLY 253 H 0.01 -0.13 0.15 -0.55 8.43 7.91 1db3A1 GLY 253 HA2 -0.07 0.17 0.37 -0.51 4.01 3.97 1db3A1 GLY 253 HA3 -0.03 0.15 0.57 -0.51 4.01 4.19 1db3A1 VAL 254 H 0.06 -0.06 -0.19 -0.55 8.24 7.50 1db3A1 VAL 254 HA -0.02 0.24 0.91 -0.75 4.13 4.50 1db3A1 VAL 254 HB 0.16 -0.11 0.03 -0.04 2.12 2.16 1db3A1 VAL 254 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 1db3A1 VAL 254 HG23 0.02 0.06 -0.15 -0.04 0.95 0.83 1db3A1 GLN 255 H -0.09 0.19 0.14 -0.55 8.47 8.17 1db3A1 GLN 255 HA -0.01 0.38 1.03 -0.75 4.36 5.00 1db3A1 GLN 255 HB2 -0.09 0.01 0.04 -0.04 2.15 2.07 1db3A1 GLN 255 HB3 -0.06 -0.03 -0.05 -0.04 2.02 1.83 1db3A1 GLN 255 HG2 -0.06 0.02 -0.25 -0.04 2.40 2.07 1db3A1 GLN 255 HG3 -0.05 -0.02 -0.21 -0.04 2.39 2.06 1db3A1 GLN 255 HE21 -0.04 0.05 -0.06 -0.04 6.97 6.88 1db3A1 GLN 255 HE22 -0.06 -0.04 -0.04 -0.04 7.69 7.51 1db3A1 TYR 256 H 0.05 0.45 0.40 -0.55 8.29 8.65 1db3A1 TYR 256 HA 0.11 0.13 0.71 -0.75 4.56 4.76 1db3A1 TYR 256 HB2 0.46 -0.03 0.03 -0.04 3.06 3.48 1db3A1 TYR 256 HB3 0.43 0.01 0.01 -0.04 2.98 3.39 1db3A1 TYR 256 HD2 0.18 -0.03 -0.13 -0.04 7.15 7.13 1db3A1 TYR 256 HE2 0.09 -0.00 -0.04 -0.04 6.85 6.86 1db3A1 SER 257 H 0.25 0.11 0.17 -0.55 8.46 8.44 1db3A1 SER 257 HA 0.10 0.43 0.75 -0.75 4.49 5.02 1db3A1 SER 257 HB2 0.07 0.20 0.14 -0.04 3.95 4.31 1db3A1 SER 257 HB3 0.06 0.10 0.07 -0.04 3.93 4.12 1db3A1 VAL 258 H 0.17 0.54 0.12 -0.55 8.24 8.51 1db3A1 VAL 258 HA 0.52 0.01 0.40 -0.75 4.13 4.31 1db3A1 VAL 258 HB 0.14 -0.00 0.14 -0.04 2.12 2.36 1db3A1 VAL 258 HG13 0.15 -0.00 -0.17 -0.04 0.97 0.90 1db3A1 VAL 258 HG23 0.19 0.05 0.02 -0.04 0.95 1.17 1db3A1 ARG 259 H 0.09 0.54 -0.01 -0.55 8.46 8.53 1db3A1 ARG 259 HA 0.03 0.06 0.31 -0.75 4.34 3.99 1db3A1 ARG 259 HB2 -0.14 0.05 0.09 -0.04 1.90 1.86 1db3A1 ARG 259 HB3 -0.10 -0.02 0.04 -0.04 1.80 1.68 1db3A1 ARG 259 HG2 -0.51 -0.02 -0.19 -0.04 1.67 0.91 1db3A1 ARG 259 HG3 -1.08 0.01 -0.04 -0.04 1.67 0.52 1db3A1 ARG 259 HD2 -0.34 0.01 -0.08 -0.04 3.22 2.76 1db3A1 ARG 259 HD3 -1.17 0.04 -0.08 -0.04 3.22 1.96 1db3A1 GLN 260 H 0.16 0.07 -0.34 -0.55 8.47 7.82 1db3A1 GLN 260 HA 0.10 0.10 0.45 -0.75 4.36 4.26 1db3A1 GLN 260 HB2 0.34 0.01 0.17 -0.04 2.15 2.63 1db3A1 GLN 260 HB3 0.28 0.03 0.02 -0.04 2.02 2.30 1db3A1 GLN 260 HG2 0.12 0.08 0.04 -0.04 2.40 2.59 1db3A1 GLN 260 HG3 0.10 -0.04 0.05 -0.04 2.39 2.47 1db3A1 GLN 260 HE21 0.03 0.07 0.05 -0.04 6.97 7.08 1db3A1 GLN 260 HE22 0.12 0.03 0.03 -0.04 7.69 7.82 1db3A1 PHE 261 H 0.37 0.51 -0.23 -0.55 8.34 8.44 1db3A1 PHE 261 HA -0.08 -0.02 0.34 -0.75 4.62 4.11 1db3A1 PHE 261 HB2 -0.05 0.02 0.06 -0.04 3.15 3.14 1db3A1 PHE 261 HB3 -0.03 0.17 0.10 -0.04 3.06 3.26 1db3A1 PHE 261 HD2 -0.62 0.04 -0.19 -0.04 7.28 6.47 1db3A1 PHE 261 HE2 -0.49 0.03 -0.04 -0.04 7.38 6.84 1db3A1 PHE 261 HZ -0.36 -0.02 -0.08 -0.04 7.32 6.82 1db3A1 VAL 262 H 0.23 0.47 -0.21 -0.55 8.24 8.17 1db3A1 VAL 262 HA 0.15 0.02 0.35 -0.75 4.13 3.89 1db3A1 VAL 262 HB 0.22 0.10 0.11 -0.04 2.12 2.52 1db3A1 VAL 262 HG13 0.19 0.00 -0.20 -0.04 0.97 0.93 1db3A1 VAL 262 HG23 0.18 0.02 -0.06 -0.04 0.95 1.04 1db3A1 GLU 263 H 0.14 0.54 -0.10 -0.55 8.60 8.64 1db3A1 GLU 263 HA 0.12 0.03 0.36 -0.75 4.29 4.04 1db3A1 GLU 263 HB2 0.09 0.05 0.16 -0.04 2.09 2.35 1db3A1 GLU 263 HB3 0.10 -0.02 0.03 -0.04 1.99 2.06 1db3A1 GLU 263 HG2 0.41 -0.03 0.01 -0.04 2.34 2.68 1db3A1 GLU 263 HG3 0.17 0.30 0.08 -0.04 2.34 2.85 1db3A1 MET 264 H -0.04 0.66 -0.16 -0.55 8.47 8.38 1db3A1 MET 264 HA -0.07 0.02 0.36 -0.75 4.52 4.07 1db3A1 MET 264 HB2 -0.29 0.09 0.13 -0.04 2.15 2.04 1db3A1 MET 264 HB3 -0.29 -0.05 -0.09 -0.04 2.03 1.55 1db3A1 MET 264 HG2 -0.09 -0.00 0.01 -0.04 2.63 2.50 1db3A1 MET 264 HG3 -0.05 0.04 0.01 -0.04 2.56 2.52 1db3A1 MET 264 HE3 -0.16 0.01 -0.12 -0.04 2.10 1.79 1db3A1 ALA 265 H -0.21 0.59 -0.14 -0.55 8.40 8.09 1db3A1 ALA 265 HA -0.17 -0.02 0.36 -0.75 4.34 3.76 1db3A1 ALA 265 HB3 -0.11 0.00 0.03 -0.04 1.41 1.29 1db3A1 ALA 266 H -0.02 0.67 -0.12 -0.55 8.40 8.38 1db3A1 ALA 266 HA -0.02 0.02 0.39 -0.75 4.34 3.98 1db3A1 ALA 266 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 1db3A1 ALA 267 H -0.03 0.59 -0.13 -0.55 8.40 8.29 1db3A1 ALA 267 HA -0.02 0.04 0.33 -0.75 4.34 3.93 1db3A1 ALA 267 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1db3A1 GLN 268 H -0.06 0.40 -0.45 -0.55 8.47 7.81 1db3A1 GLN 268 HA -0.04 -0.01 0.45 -0.75 4.36 4.00 1db3A1 GLN 268 HB2 -0.06 0.27 0.09 -0.04 2.15 2.41 1db3A1 GLN 268 HB3 -0.05 -0.06 0.05 -0.04 2.02 1.92 1db3A1 GLN 268 HG2 -0.10 0.22 0.01 -0.04 2.40 2.49 1db3A1 GLN 268 HG3 -0.10 -0.09 -0.14 -0.04 2.39 2.01 1db3A1 GLN 268 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.80 1db3A1 GLN 268 HE22 -0.08 0.00 -0.06 -0.04 7.69 7.52 1db3A1 LEU 269 H -0.03 0.50 -0.39 -0.55 8.37 7.90 1db3A1 LEU 269 HA -0.02 0.14 0.82 -0.75 4.35 4.53 1db3A1 LEU 269 HB2 -0.02 0.07 0.05 -0.04 1.64 1.70 1db3A1 LEU 269 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.62 1db3A1 LEU 269 HG -0.02 -0.02 -0.20 -0.04 1.64 1.36 1db3A1 LEU 269 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1db3A1 LEU 269 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 1db3A1 GLY 270 H -0.03 0.36 -0.32 -0.55 8.43 7.90 1db3A1 GLY 270 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.72 1db3A1 GLY 270 HA3 -0.04 0.38 0.58 -0.51 4.01 4.41 1db3A1 ILE 271 H -0.03 0.42 -0.19 -0.55 8.25 7.91 1db3A1 ILE 271 HA -0.03 0.30 0.99 -0.75 4.18 4.69 1db3A1 ILE 271 HB -0.02 -0.08 -0.01 -0.04 1.89 1.74 1db3A1 ILE 271 HG12 -0.02 0.06 -0.15 -0.04 1.49 1.33 1db3A1 ILE 271 HG13 -0.02 0.06 -0.32 -0.04 1.21 0.89 1db3A1 ILE 271 HG23 -0.04 -0.02 -0.26 -0.04 0.93 0.57 1db3A1 ILE 271 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.73 1db3A1 LYS 272 H -0.03 0.64 0.30 -0.55 8.42 8.78 1db3A1 LYS 272 HA -0.01 0.13 0.82 -0.75 4.32 4.50 1db3A1 LYS 272 HB2 -0.01 0.04 0.00 -0.04 1.87 1.86 1db3A1 LYS 272 HB3 -0.02 -0.14 0.17 -0.04 1.79 1.75 1db3A1 LYS 272 HG2 -0.01 0.05 -0.22 -0.04 1.46 1.24 1db3A1 LYS 272 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 1db3A1 LYS 272 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1db3A1 LYS 272 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1db3A1 LYS 272 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1db3A1 LYS 272 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 1db3A1 LEU 273 H 0.00 0.14 0.15 -0.55 8.37 8.12 1db3A1 LEU 273 HA -0.12 0.34 1.15 -0.75 4.35 4.96 1db3A1 LEU 273 HB2 -0.02 -0.07 -0.01 -0.04 1.64 1.49 1db3A1 LEU 273 HB3 -0.50 0.00 -0.09 -0.04 1.64 1.02 1db3A1 LEU 273 HG -0.04 0.04 -0.34 -0.04 1.64 1.26 1db3A1 LEU 273 HD13 -0.03 -0.02 -0.20 -0.04 0.93 0.65 1db3A1 LEU 273 HD23 -0.14 0.03 -0.34 -0.04 0.89 0.40 1db3A1 ARG 274 H -0.25 0.73 0.39 -0.55 8.46 8.78 1db3A1 ARG 274 HA -0.01 0.11 0.84 -0.75 4.34 4.53 1db3A1 ARG 274 HB2 -0.05 0.00 -0.07 -0.04 1.90 1.75 1db3A1 ARG 274 HB3 -0.09 -0.02 0.06 -0.04 1.80 1.71 1db3A1 ARG 274 HG2 0.00 0.02 -0.12 -0.04 1.67 1.53 1db3A1 ARG 274 HG3 0.01 0.00 0.04 -0.04 1.67 1.68 1db3A1 ARG 274 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1db3A1 ARG 274 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.11 1db3A1 PHE 275 H 0.19 0.19 0.15 -0.55 8.34 8.32 1db3A1 PHE 275 HA 0.01 0.45 1.23 -0.75 4.62 5.55 1db3A1 PHE 275 HB2 0.02 -0.04 0.12 -0.04 3.15 3.21 1db3A1 PHE 275 HB3 0.02 0.03 -0.05 -0.04 3.06 3.02 1db3A1 PHE 275 HD2 0.03 0.03 -0.21 -0.04 7.28 7.09 1db3A1 PHE 275 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.21 1db3A1 PHE 275 HZ 0.04 -0.01 -0.11 -0.04 7.32 7.20 1db3A1 GLU 276 H 0.06 0.59 0.33 -0.55 8.60 9.04 1db3A1 GLU 276 HA 0.06 0.10 0.91 -0.75 4.29 4.60 1db3A1 GLU 276 HB2 0.01 -0.00 -0.10 -0.04 2.09 1.96 1db3A1 GLU 276 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 1db3A1 GLU 276 HG2 0.02 0.01 -0.19 -0.04 2.34 2.14 1db3A1 GLU 276 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 1db3A1 GLY 277 H 0.04 0.10 0.11 -0.55 8.43 8.13 1db3A1 GLY 277 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 1db3A1 GLY 277 HA3 0.02 0.32 0.56 -0.51 4.01 4.40 1db3A1 THR 278 H 0.00 0.21 0.08 -0.55 8.28 8.03 1db3A1 THR 278 HA 0.03 0.21 0.84 -0.75 4.39 4.72 1db3A1 THR 278 HB 0.03 0.07 -0.13 -0.04 4.32 4.25 1db3A1 THR 278 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 1db3A1 GLY 279 H 0.05 0.14 0.11 -0.55 8.43 8.19 1db3A1 GLY 279 HA2 0.02 0.03 0.32 -0.51 4.01 3.86 1db3A1 GLY 279 HA3 -0.16 0.07 0.39 -0.51 4.01 3.79 1db3A1 VAL 280 H -0.66 0.17 0.17 -0.55 8.24 7.37 1db3A1 VAL 280 HA -0.51 0.05 0.34 -0.75 4.13 3.26 1db3A1 VAL 280 HB -0.16 0.08 0.07 -0.04 2.12 2.07 1db3A1 VAL 280 HG13 -0.52 -0.01 0.01 -0.04 0.97 0.42 1db3A1 VAL 280 HG23 -0.19 0.01 0.02 -0.04 0.95 0.75 1db3A1 GLU 281 H -0.14 0.25 -0.40 -0.55 8.60 7.76 1db3A1 GLU 281 HA -0.03 0.17 0.65 -0.75 4.29 4.33 1db3A1 GLU 281 HB2 -0.03 0.07 0.12 -0.04 2.09 2.20 1db3A1 GLU 281 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 1db3A1 GLU 281 HG2 -0.06 -0.10 -0.01 -0.04 2.34 2.13 1db3A1 GLU 281 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1db3A1 GLU 282 H -0.04 0.34 -0.59 -0.55 8.60 7.76 1db3A1 GLU 282 HA 0.06 0.16 0.15 -0.75 4.29 3.89 1db3A1 GLU 282 HB2 0.05 -0.18 -0.27 -0.04 2.09 1.65 1db3A1 GLU 282 HB3 0.07 -0.00 -0.11 -0.04 1.99 1.91 1db3A1 GLU 282 HG2 0.25 -0.01 -0.39 -0.04 2.34 2.15 1db3A1 GLU 282 HG3 0.18 0.11 -0.21 -0.04 2.34 2.39 1db3A1 LYS 283 H 0.09 0.44 0.31 -0.55 8.42 8.71 1db3A1 LYS 283 HA 0.03 0.20 0.86 -0.75 4.32 4.65 1db3A1 LYS 283 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 1db3A1 LYS 283 HB3 -0.04 0.01 0.09 -0.04 1.79 1.81 1db3A1 LYS 283 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 1db3A1 LYS 283 HG3 0.01 0.24 -0.47 -0.04 1.46 1.19 1db3A1 LYS 283 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 1db3A1 LYS 283 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.59 1db3A1 LYS 283 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1db3A1 LYS 283 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 1db3A1 GLY 284 H -0.08 0.77 0.35 -0.55 8.43 8.94 1db3A1 GLY 284 HA2 -0.71 0.25 1.01 -0.51 4.01 4.06 1db3A1 GLY 284 HA3 -0.39 -0.08 0.37 -0.51 4.01 3.40 1db3A1 ILE 285 H -0.31 0.92 0.45 -0.55 8.25 8.75 1db3A1 ILE 285 HA -0.11 0.32 0.99 -0.75 4.18 4.62 1db3A1 ILE 285 HB -0.10 -0.11 -0.02 -0.04 1.89 1.62 1db3A1 ILE 285 HG12 -0.11 0.06 -0.04 -0.04 1.49 1.35 1db3A1 ILE 285 HG13 -0.06 -0.03 -0.08 -0.04 1.21 1.00 1db3A1 ILE 285 HG23 -0.06 0.03 -0.14 -0.04 0.93 0.72 1db3A1 ILE 285 HD13 -0.06 0.02 -0.26 -0.04 0.88 0.53 1db3A1 VAL 286 H -0.08 0.77 0.18 -0.55 8.24 8.57 1db3A1 VAL 286 HA -0.08 0.12 0.63 -0.75 4.13 4.05 1db3A1 VAL 286 HB -0.05 0.02 0.13 -0.04 2.12 2.19 1db3A1 VAL 286 HG13 -0.04 -0.01 -0.47 -0.04 0.97 0.42 1db3A1 VAL 286 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.76 1db3A1 VAL 287 H -0.06 0.63 0.35 -0.55 8.24 8.61 1db3A1 VAL 287 HA -0.03 0.05 0.61 -0.75 4.13 4.01 1db3A1 VAL 287 HB -0.03 -0.01 0.02 -0.04 2.12 2.06 1db3A1 VAL 287 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 1db3A1 VAL 287 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 1db3A1 SER 288 H -0.03 0.23 0.25 -0.55 8.46 8.37 1db3A1 SER 288 HA -0.02 0.20 0.73 -0.75 4.49 4.64 1db3A1 SER 288 HB2 -0.02 0.04 0.05 -0.04 3.95 3.98 1db3A1 SER 288 HB3 -0.02 0.04 -0.15 -0.04 3.93 3.77 1db3A1 VAL 289 H -0.02 0.22 0.16 -0.55 8.24 8.04 1db3A1 VAL 289 HA -0.03 0.39 1.02 -0.75 4.13 4.75 1db3A1 VAL 289 HB -0.02 -0.05 0.10 -0.04 2.12 2.11 1db3A1 VAL 289 HG13 -0.03 0.06 -0.19 -0.04 0.97 0.77 1db3A1 VAL 289 HG23 -0.02 0.02 -0.35 -0.04 0.95 0.56 1db3A1 THR 290 H -0.04 0.69 0.37 -0.55 8.28 8.75 1db3A1 THR 290 HA -0.07 0.14 1.00 -0.75 4.39 4.71 1db3A1 THR 290 HB -0.05 -0.01 0.10 -0.04 4.32 4.31 1db3A1 THR 290 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.09 1db3A1 GLY 291 H -0.18 0.08 0.15 -0.55 8.43 7.93 1db3A1 GLY 291 HA2 -0.33 -0.00 0.35 -0.51 4.01 3.52 1db3A1 GLY 291 HA3 -0.14 0.12 0.60 -0.51 4.01 4.09 1db3A1 HIS 292 H -0.09 0.12 0.11 -0.55 8.41 8.00 1db3A1 HIS 292 HA -0.01 0.27 0.86 -0.75 4.63 5.00 1db3A1 HIS 292 HB2 -0.01 -0.00 0.08 -0.04 3.26 3.29 1db3A1 HIS 292 HB3 -0.01 0.05 0.17 -0.04 3.20 3.38 1db3A1 HIS 292 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1db3A1 HIS 292 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.67 1db3A1 ASP 293 H -0.00 0.17 -0.07 -0.55 8.40 7.94 1db3A1 ASP 293 HA 0.03 0.22 0.91 -0.75 4.63 5.04 1db3A1 ASP 293 HB2 -0.01 0.06 0.07 -0.04 2.71 2.79 1db3A1 ASP 293 HB3 0.00 0.01 0.12 -0.04 2.70 2.79 1db3A1 ALA 294 H 0.00 0.05 -0.23 -0.55 8.40 7.68 1db3A1 ALA 294 HA 0.00 0.24 0.91 -0.75 4.34 4.73 1db3A1 ALA 294 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1db3A1 PRO 295 HA 0.02 0.07 0.47 -0.51 4.44 4.48 1db3A1 PRO 295 HB2 0.02 0.00 -0.02 -0.04 2.28 2.24 1db3A1 PRO 295 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1db3A1 PRO 295 HG2 0.01 0.06 0.06 -0.04 2.03 2.13 1db3A1 PRO 295 HG3 0.02 0.01 0.01 -0.04 2.03 2.02 1db3A1 PRO 295 HD2 0.02 0.36 -0.38 -0.04 3.68 3.63 1db3A1 PRO 295 HD3 0.03 0.05 -0.44 -0.04 3.65 3.25 1db3A1 GLY 296 H 0.01 0.72 -0.08 -0.55 8.43 8.54 1db3A1 GLY 296 HA2 0.00 0.02 0.39 -0.51 4.01 3.92 1db3A1 GLY 296 HA3 0.00 -0.00 0.24 -0.51 4.01 3.74 1db3A1 VAL 297 H -0.00 0.42 -0.57 -0.55 8.24 7.54 1db3A1 VAL 297 HA -0.01 0.12 0.88 -0.75 4.13 4.36 1db3A1 VAL 297 HB -0.01 0.07 -0.04 -0.04 2.12 2.10 1db3A1 VAL 297 HG13 -0.02 -0.04 -0.24 -0.04 0.97 0.62 1db3A1 VAL 297 HG23 -0.01 0.00 -0.32 -0.04 0.95 0.57 1db3A1 LYS 298 H -0.02 0.18 0.14 -0.55 8.42 8.17 1db3A1 LYS 298 HA -0.01 0.20 0.74 -0.75 4.32 4.49 1db3A1 LYS 298 HB2 -0.01 0.00 0.10 -0.04 1.87 1.92 1db3A1 LYS 298 HB3 -0.01 0.06 -0.19 -0.04 1.79 1.61 1db3A1 LYS 298 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.30 1db3A1 LYS 298 HG3 -0.01 0.23 -0.25 -0.04 1.46 1.39 1db3A1 LYS 298 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1db3A1 LYS 298 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 1db3A1 LYS 298 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1db3A1 LYS 298 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1db3A1 PRO 299 HA -0.03 0.17 0.29 -0.51 4.44 4.37 1db3A1 PRO 299 HB2 -0.01 -0.05 0.09 -0.04 2.28 2.26 1db3A1 PRO 299 HB3 -0.02 0.18 0.14 -0.04 2.02 2.29 1db3A1 PRO 299 HG2 -0.01 -0.00 0.12 -0.04 2.03 2.10 1db3A1 PRO 299 HG3 -0.02 -0.01 0.00 -0.04 2.03 1.96 1db3A1 PRO 299 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1db3A1 PRO 299 HD3 -0.01 0.16 0.16 -0.04 3.65 3.92 1db3A1 GLY 300 H -0.03 0.73 0.31 -0.55 8.43 8.89 1db3A1 GLY 300 HA2 -0.03 -0.06 0.39 -0.51 4.01 3.81 1db3A1 GLY 300 HA3 -0.02 0.13 0.72 -0.51 4.01 4.33 1db3A1 ASP 301 H -0.03 0.50 -0.30 -0.55 8.40 8.02 1db3A1 ASP 301 HA -0.03 0.01 0.41 -0.75 4.63 4.27 1db3A1 ASP 301 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.77 1db3A1 ASP 301 HB3 -0.03 0.06 -0.05 -0.04 2.70 2.64 1db3A1 VAL 302 H -0.04 0.17 0.21 -0.55 8.24 8.04 1db3A1 VAL 302 HA -0.08 0.19 0.91 -0.75 4.13 4.41 1db3A1 VAL 302 HB -0.04 -0.02 0.22 -0.04 2.12 2.24 1db3A1 VAL 302 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.78 1db3A1 VAL 302 HG23 -0.03 0.01 0.03 -0.04 0.95 0.91 1db3A1 ILE 303 H -0.09 0.42 0.28 -0.55 8.25 8.31 1db3A1 ILE 303 HA -0.07 0.39 1.18 -0.75 4.18 4.92 1db3A1 ILE 303 HB -0.04 -0.04 0.01 -0.04 1.89 1.78 1db3A1 ILE 303 HG12 -0.08 0.05 -0.10 -0.04 1.49 1.32 1db3A1 ILE 303 HG13 -0.06 -0.06 -0.25 -0.04 1.21 0.80 1db3A1 ILE 303 HG23 -0.04 0.04 -0.26 -0.04 0.93 0.63 1db3A1 ILE 303 HD13 -0.04 -0.01 -0.17 -0.04 0.88 0.63 1db3A1 ILE 304 H -0.10 0.32 0.28 -0.55 8.25 8.20 1db3A1 ILE 304 HA -0.09 0.30 1.05 -0.75 4.18 4.69 1db3A1 ILE 304 HB -0.02 -0.13 0.16 -0.04 1.89 1.86 1db3A1 ILE 304 HG12 0.10 -0.07 -0.09 -0.04 1.49 1.39 1db3A1 ILE 304 HG13 0.02 0.10 -0.05 -0.04 1.21 1.24 1db3A1 ILE 304 HG23 0.14 0.00 -0.12 -0.04 0.93 0.91 1db3A1 ILE 304 HD13 -0.05 -0.06 -0.37 -0.04 0.88 0.36 1db3A1 ALA 305 H -0.22 0.69 0.37 -0.55 8.40 8.70 1db3A1 ALA 305 HA -0.05 0.27 0.76 -0.75 4.34 4.56 1db3A1 ALA 305 HB3 -0.41 0.01 -0.06 -0.04 1.41 0.92 1db3A1 VAL 306 H 0.06 0.34 0.16 -0.55 8.24 8.26 1db3A1 VAL 306 HA 0.19 0.19 1.03 -0.75 4.13 4.78 1db3A1 VAL 306 HB 0.02 0.21 0.10 -0.04 2.12 2.41 1db3A1 VAL 306 HG13 0.12 -0.05 -0.28 -0.04 0.97 0.72 1db3A1 VAL 306 HG23 0.11 0.05 -0.18 -0.04 0.95 0.89 1db3A1 ASP 307 H 0.28 0.61 0.22 -0.55 8.40 8.96 1db3A1 ASP 307 HA 0.16 0.24 0.82 -0.75 4.63 5.09 1db3A1 ASP 307 HB2 0.19 0.05 -0.01 -0.04 2.71 2.89 1db3A1 ASP 307 HB3 0.30 -0.02 0.06 -0.04 2.70 3.00 1db3A1 PRO 308 HA 0.12 0.00 0.42 -0.51 4.44 4.48 1db3A1 PRO 308 HB2 0.02 0.06 0.01 -0.04 2.28 2.32 1db3A1 PRO 308 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1db3A1 PRO 308 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 1db3A1 PRO 308 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1db3A1 PRO 308 HD2 0.05 0.10 0.32 -0.04 3.68 4.11 1db3A1 PRO 308 HD3 0.06 0.31 0.19 -0.04 3.65 4.17 1db3A1 ARG 309 H 0.01 0.10 -0.31 -0.55 8.46 7.71 1db3A1 ARG 309 HA -0.13 0.09 0.35 -0.75 4.34 3.89 1db3A1 ARG 309 HB2 -0.33 -0.01 -0.05 -0.04 1.90 1.47 1db3A1 ARG 309 HB3 -0.42 0.03 0.05 -0.04 1.80 1.42 1db3A1 ARG 309 HG2 -0.08 0.02 0.03 -0.04 1.67 1.59 1db3A1 ARG 309 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 1db3A1 ARG 309 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.12 1db3A1 ARG 309 HD3 -0.09 0.01 0.01 -0.04 3.22 3.11 1db3A1 TYR 310 H 0.16 0.40 -0.34 -0.55 8.29 7.96 1db3A1 TYR 310 HA 0.05 0.26 0.98 -0.75 4.56 5.10 1db3A1 TYR 310 HB2 0.08 0.03 -0.05 -0.04 3.06 3.08 1db3A1 TYR 310 HB3 0.05 -0.09 0.11 -0.04 2.98 3.01 1db3A1 TYR 310 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.07 1db3A1 TYR 310 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 1db3A1 PHE 311 H 0.25 0.28 -0.08 -0.55 8.34 8.24 1db3A1 PHE 311 HA 0.09 -0.18 0.58 -0.75 4.62 4.35 1db3A1 PHE 311 HB2 0.08 0.05 -0.07 -0.04 3.15 3.17 1db3A1 PHE 311 HB3 0.04 0.11 0.10 -0.04 3.06 3.27 1db3A1 PHE 311 HD2 0.05 0.08 -0.27 -0.04 7.28 7.09 1db3A1 PHE 311 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 1db3A1 PHE 311 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.28 1db3A1 ARG 312 H -0.71 0.03 0.18 -0.55 8.46 7.40 1db3A1 ARG 312 HA -0.22 0.18 0.55 -0.75 4.34 4.10 1db3A1 PRO 313 HA -0.20 0.07 0.61 -0.51 4.44 4.41 1db3A1 PRO 313 HB2 -0.03 0.06 0.20 -0.04 2.28 2.47 1db3A1 PRO 313 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.99 1db3A1 PRO 313 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 1db3A1 PRO 313 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1db3A1 PRO 313 HD2 -0.08 0.19 0.15 -0.04 3.68 3.89 1db3A1 PRO 313 HD3 -0.19 0.08 0.04 -0.04 3.65 3.54 1db3A1 ALA 314 H -0.12 0.36 -0.17 -0.55 8.40 7.93 1db3A1 ALA 314 HA -0.05 0.10 0.60 -0.75 4.34 4.24 1db3A1 ALA 314 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1db3A1 GLU 315 H -0.03 0.21 0.16 -0.55 8.60 8.40 1db3A1 GLU 315 HA -0.02 0.05 0.18 -0.75 4.29 3.74 1db3A1 GLU 317 HA -0.02 -0.14 -4.62 -0.75 4.29 -1.25 1db3A1 THR 318 H -0.01 0.12 -0.13 -0.55 8.28 7.72 1db3A1 THR 318 HA -0.01 -0.12 0.31 -0.75 4.39 3.81 1db3A1 THR 318 HB -0.02 0.30 0.47 -0.04 4.32 5.03 1db3A1 THR 318 HG23 -0.03 -0.03 -0.22 -0.04 1.22 0.90 1db3A1 LEU 319 H 0.02 0.09 0.14 -0.55 8.37 8.08 1db3A1 LEU 319 HA 0.13 0.22 0.75 -0.75 4.35 4.69 1db3A1 LEU 319 HB2 0.09 -0.07 0.19 -0.04 1.64 1.82 1db3A1 LEU 319 HB3 0.29 -0.09 0.01 -0.04 1.64 1.81 1db3A1 LEU 319 HG 0.06 0.04 -0.07 -0.04 1.64 1.63 1db3A1 LEU 319 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 1db3A1 LEU 319 HD23 0.15 0.05 -0.09 -0.04 0.89 0.95 1db3A1 LEU 320 H 0.12 0.31 0.10 -0.55 8.37 8.35 1db3A1 LEU 320 HA -0.04 -0.03 0.61 -0.75 4.35 4.14 1db3A1 LEU 320 HB2 -0.04 0.10 -0.26 -0.04 1.64 1.40 1db3A1 LEU 320 HB3 -0.05 0.03 -0.00 -0.04 1.64 1.58 1db3A1 LEU 320 HG -0.10 0.05 -0.29 -0.04 1.64 1.26 1db3A1 LEU 320 HD13 -0.05 -0.02 -0.31 -0.04 0.93 0.50 1db3A1 LEU 320 HD23 -0.05 0.03 -0.13 -0.04 0.89 0.70 1db3A1 GLY 321 H -0.52 -0.01 0.13 -0.55 8.43 7.48 1db3A1 GLY 321 HA2 -0.67 0.28 0.70 -0.51 4.01 3.81 1db3A1 GLY 321 HA3 -1.31 -0.05 0.24 -0.51 4.01 2.38 1db3A1 ASP 322 H -0.17 0.59 0.22 -0.55 8.40 8.50 1db3A1 ASP 322 HA -0.06 0.24 0.81 -0.75 4.63 4.86 1db3A1 ASP 322 HB2 -0.06 0.08 -0.10 -0.04 2.71 2.59 1db3A1 ASP 322 HB3 -0.02 -0.05 0.13 -0.04 2.70 2.72 1db3A1 PRO 323 HA 0.14 0.12 0.53 -0.51 4.44 4.72 1db3A1 PRO 323 HB2 0.31 0.08 0.13 -0.04 2.28 2.77 1db3A1 PRO 323 HB3 0.20 -0.18 -0.08 -0.04 2.02 1.91 1db3A1 PRO 323 HG2 0.04 0.08 -0.17 -0.04 2.03 1.95 1db3A1 PRO 323 HG3 0.06 0.14 -0.33 -0.04 2.03 1.85 1db3A1 PRO 323 HD2 -0.01 0.17 0.06 -0.04 3.68 3.86 1db3A1 PRO 323 HD3 -0.04 0.13 -0.40 -0.04 3.65 3.29 1db3A1 THR 324 H 0.07 0.13 -0.59 -0.55 8.28 7.34 1db3A1 THR 324 HA 0.13 0.14 0.35 -0.75 4.39 4.25 1db3A1 THR 324 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 1db3A1 THR 324 HG23 0.08 0.02 -0.09 -0.04 1.22 1.19 1db3A1 LYS 325 H 0.13 0.12 -0.06 -0.55 8.42 8.06 1db3A1 LYS 325 HA 0.15 0.10 0.41 -0.75 4.32 4.22 1db3A1 LYS 325 HB2 0.09 -0.02 0.15 -0.04 1.87 2.05 1db3A1 LYS 325 HB3 0.23 -0.06 0.13 -0.04 1.79 2.05 1db3A1 LYS 325 HG2 0.30 0.05 -0.12 -0.04 1.46 1.65 1db3A1 LYS 325 HG3 0.08 0.02 0.07 -0.04 1.46 1.59 1db3A1 LYS 325 HD2 -0.07 -0.05 0.05 -0.04 1.69 1.58 1db3A1 LYS 325 HD3 -0.17 -0.05 0.09 -0.04 1.68 1.51 1db3A1 LYS 325 HE2 -0.70 0.05 -0.01 -0.04 2.99 2.28 1db3A1 LYS 325 HE3 -0.18 -0.00 0.01 -0.04 2.99 2.78 1db3A1 ALA 326 H 0.30 0.07 -0.25 -0.55 8.40 7.97 1db3A1 ALA 326 HA -0.10 0.06 0.38 -0.75 4.34 3.92 1db3A1 ALA 326 HB3 0.23 0.05 0.08 -0.04 1.41 1.73 1db3A1 HIS 327 H 0.27 0.36 -0.16 -0.55 8.41 8.34 1db3A1 HIS 327 HA 0.08 0.09 0.48 -0.75 4.63 4.52 1db3A1 HIS 327 HB2 0.03 0.05 0.12 -0.04 3.26 3.41 1db3A1 HIS 327 HB3 0.05 0.02 0.18 -0.04 3.20 3.40 1db3A1 HIS 327 HD2 0.01 -0.05 -0.07 -0.04 6.97 6.82 1db3A1 HIS 327 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.61 1db3A1 GLU 328 H 0.12 0.62 0.03 -0.55 8.60 8.82 1db3A1 GLU 328 HA -0.14 0.05 0.39 -0.75 4.29 3.84 1db3A1 GLU 328 HB2 0.08 -0.03 0.16 -0.04 2.09 2.25 1db3A1 GLU 328 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1db3A1 GLU 328 HG2 0.01 0.00 0.01 -0.04 2.34 2.31 1db3A1 GLU 328 HG3 0.08 0.07 0.05 -0.04 2.34 2.50 1db3A1 LYS 329 H 0.14 0.60 0.02 -0.55 8.42 8.62 1db3A1 LYS 329 HA 0.06 0.14 0.68 -0.75 4.32 4.44 1db3A1 LYS 329 HB2 0.37 0.05 0.10 -0.04 1.87 2.36 1db3A1 LYS 329 HB3 0.22 0.02 -0.02 -0.04 1.79 1.96 1db3A1 LYS 329 HG2 0.09 0.02 0.01 -0.04 1.46 1.53 1db3A1 LYS 329 HG3 0.11 -0.08 -0.03 -0.04 1.46 1.42 1db3A1 LYS 329 HD2 0.11 -0.06 -0.01 -0.04 1.69 1.70 1db3A1 LYS 329 HD3 0.13 0.05 -0.03 -0.04 1.68 1.79 1db3A1 LYS 329 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1db3A1 LYS 329 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 1db3A1 LEU 330 H 0.02 0.32 -0.02 -0.55 8.37 8.15 1db3A1 LEU 330 HA 0.00 0.25 0.96 -0.75 4.35 4.80 1db3A1 LEU 330 HB2 -0.19 0.07 0.16 -0.04 1.64 1.63 1db3A1 LEU 330 HB3 -0.03 -0.08 -0.04 -0.04 1.64 1.45 1db3A1 LEU 330 HG -0.12 0.06 -0.09 -0.04 1.64 1.45 1db3A1 LEU 330 HD13 0.01 0.04 -0.24 -0.04 0.93 0.70 1db3A1 LEU 330 HD23 -0.67 -0.03 -0.11 -0.04 0.89 0.04 1db3A1 GLY 331 H 0.01 0.33 0.06 -0.55 8.43 8.28 1db3A1 GLY 331 HA2 -0.05 0.11 0.35 -0.51 4.01 3.91 1db3A1 GLY 331 HA3 0.04 0.09 0.59 -0.51 4.01 4.22 1db3A1 TRP 332 H 0.23 0.17 -0.17 -0.55 7.97 7.66 1db3A1 TRP 332 HA 0.04 0.12 0.51 -0.75 4.62 4.53 1db3A1 TRP 332 HB2 -0.06 0.07 -0.07 -0.04 3.23 3.13 1db3A1 TRP 332 HB3 -0.08 -0.05 -0.09 -0.04 3.23 2.96 1db3A1 TRP 332 HD1 0.01 0.07 -0.09 -0.04 7.22 7.17 1db3A1 TRP 332 HE1 0.00 0.08 -0.04 -0.04 10.20 10.20 1db3A1 TRP 332 HE3 -0.06 0.00 -0.21 -0.04 7.59 7.28 1db3A1 TRP 332 HZ2 0.02 -0.17 -0.32 -0.04 7.44 6.94 1db3A1 TRP 332 HZ3 -0.12 -0.02 0.04 -0.04 7.13 6.99 1db3A1 TRP 332 HH2 -0.31 -0.06 -0.16 -0.04 7.19 6.63 1db3A1 LYS 333 H -0.91 0.31 0.16 -0.55 8.42 7.42 1db3A1 LYS 333 HA -0.95 0.11 0.59 -0.75 4.32 3.33 1db3A1 LYS 333 HB2 -0.32 -0.01 -0.07 -0.04 1.87 1.43 1db3A1 LYS 333 HB3 -0.39 0.04 -0.00 -0.04 1.79 1.39 1db3A1 LYS 333 HG2 -0.52 -0.03 -0.03 -0.04 1.46 0.84 1db3A1 LYS 333 HG3 -0.04 0.08 -0.68 -0.04 1.46 0.77 1db3A1 LYS 333 HD2 -0.23 0.01 -0.10 -0.04 1.69 1.32 1db3A1 LYS 333 HD3 -0.09 0.02 -0.10 -0.04 1.68 1.47 1db3A1 LYS 333 HE2 -0.22 0.02 -0.05 -0.04 2.99 2.70 1db3A1 LYS 333 HE3 -0.37 -0.03 -0.03 -0.04 2.99 2.52 1db3A1 PRO 334 HA -0.22 -0.05 0.55 -0.51 4.44 4.21 1db3A1 PRO 334 HB2 0.00 0.09 0.03 -0.04 2.28 2.36 1db3A1 PRO 334 HB3 0.15 -0.10 0.09 -0.04 2.02 2.12 1db3A1 PRO 334 HG2 -0.16 0.07 0.14 -0.04 2.03 2.04 1db3A1 PRO 334 HG3 -0.04 -0.01 0.12 -0.04 2.03 2.06 1db3A1 PRO 334 HD2 -0.57 0.17 0.24 -0.04 3.68 3.47 1db3A1 PRO 334 HD3 -1.27 0.14 0.08 -0.04 3.65 2.57 1db3A1 GLU 335 H -0.05 -0.02 0.25 -0.55 8.60 8.24 1db3A1 GLU 335 HA -0.09 0.27 0.85 -0.75 4.29 4.56 1db3A1 GLU 335 HB2 -0.03 -0.09 0.09 -0.04 2.09 2.02 1db3A1 GLU 335 HB3 -0.04 0.01 0.04 -0.04 1.99 1.96 1db3A1 GLU 335 HG2 -0.08 0.05 -0.04 -0.04 2.34 2.23 1db3A1 GLU 335 HG3 -0.11 0.12 -0.02 -0.04 2.34 2.29 1db3A1 ILE 336 H -0.01 -0.07 0.11 -0.55 8.25 7.73 1db3A1 ILE 336 HA -0.05 0.15 0.64 -0.75 4.18 4.17 1db3A1 ILE 336 HB -0.04 -0.14 0.11 -0.04 1.89 1.78 1db3A1 ILE 336 HG12 -0.16 0.13 -0.03 -0.04 1.49 1.39 1db3A1 ILE 336 HG13 -0.10 -0.05 0.01 -0.04 1.21 1.02 1db3A1 ILE 336 HG23 -0.13 0.04 -0.08 -0.04 0.93 0.72 1db3A1 ILE 336 HD13 -0.52 -0.01 -0.02 -0.04 0.88 0.29 1db3A1 THR 337 H -0.02 0.12 0.15 -0.55 8.28 7.99 1db3A1 THR 337 HA 0.03 0.28 0.61 -0.75 4.39 4.56 1db3A1 THR 337 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 1db3A1 THR 337 HG23 -0.01 0.08 0.01 -0.04 1.22 1.26 1db3A1 LEU 338 H 0.03 0.26 0.14 -0.55 8.37 8.25 1db3A1 LEU 338 HA -0.00 0.07 0.33 -0.75 4.35 3.99 1db3A1 LEU 338 HB2 -0.04 0.12 0.10 -0.04 1.64 1.79 1db3A1 LEU 338 HB3 -0.24 0.02 0.10 -0.04 1.64 1.47 1db3A1 LEU 338 HG -0.31 -0.02 -0.33 -0.04 1.64 0.95 1db3A1 LEU 338 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1db3A1 LEU 338 HD23 -0.90 0.02 -0.08 -0.04 0.89 -0.11 1db3A1 ARG 339 H -0.07 0.13 -0.14 -0.55 8.46 7.83 1db3A1 ARG 339 HA -0.16 0.11 0.41 -0.75 4.34 3.95 1db3A1 ARG 339 HB2 -0.06 0.03 0.06 -0.04 1.90 1.89 1db3A1 ARG 339 HB3 -0.04 0.00 0.02 -0.04 1.80 1.74 1db3A1 ARG 339 HG2 -0.06 0.02 -0.15 -0.04 1.67 1.43 1db3A1 ARG 339 HG3 -0.09 0.01 0.02 -0.04 1.67 1.57 1db3A1 ARG 339 HD2 -0.04 0.08 -0.04 -0.04 3.22 3.18 1db3A1 ARG 339 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 1db3A1 GLU 340 H -0.04 0.05 -0.29 -0.55 8.60 7.78 1db3A1 GLU 340 HA -0.04 0.13 0.41 -0.75 4.29 4.04 1db3A1 GLU 340 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.11 1db3A1 GLU 340 HB3 -0.04 0.06 0.04 -0.04 1.99 2.00 1db3A1 GLU 340 HG2 -0.03 0.09 0.02 -0.04 2.34 2.38 1db3A1 GLU 340 HG3 -0.03 -0.09 0.05 -0.04 2.34 2.23 1db3A1 MET 341 H -0.01 0.45 -0.28 -0.55 8.47 8.09 1db3A1 MET 341 HA 0.12 0.00 0.33 -0.75 4.52 4.22 1db3A1 MET 341 HB2 0.13 0.00 -0.05 -0.04 2.15 2.19 1db3A1 MET 341 HB3 -0.01 0.16 0.06 -0.04 2.03 2.20 1db3A1 MET 341 HG2 -0.04 0.00 -0.32 -0.04 2.63 2.23 1db3A1 MET 341 HG3 -0.03 -0.05 -0.14 -0.04 2.56 2.29 1db3A1 MET 341 HE3 -0.04 0.00 -0.16 -0.04 2.10 1.86 1db3A1 VAL 342 H -0.14 0.61 -0.10 -0.55 8.24 8.05 1db3A1 VAL 342 HA -0.19 -0.04 0.35 -0.75 4.13 3.50 1db3A1 VAL 342 HB -0.27 0.10 0.07 -0.04 2.12 1.99 1db3A1 VAL 342 HG13 -0.38 -0.00 -0.23 -0.04 0.97 0.32 1db3A1 VAL 342 HG23 -0.74 0.03 -0.01 -0.04 0.95 0.19 1db3A1 SER 343 H -0.09 0.57 -0.23 -0.55 8.46 8.16 1db3A1 SER 343 HA -0.07 0.07 0.41 -0.75 4.49 4.14 1db3A1 SER 343 HB2 -0.06 0.03 0.10 -0.04 3.95 3.97 1db3A1 SER 343 HB3 -0.04 0.05 0.17 -0.04 3.93 4.07 1db3A1 GLU 344 H -0.02 0.55 -0.15 -0.55 8.60 8.43 1db3A1 GLU 344 HA -0.00 0.06 0.46 -0.75 4.29 4.05 1db3A1 GLU 344 HB2 0.02 0.08 0.13 -0.04 2.09 2.28 1db3A1 GLU 344 HB3 0.05 0.02 0.17 -0.04 1.99 2.19 1db3A1 GLU 344 HG2 0.06 -0.04 -0.06 -0.04 2.34 2.26 1db3A1 GLU 344 HG3 0.03 0.04 0.05 -0.04 2.34 2.42 1db3A1 MET 345 H -0.02 0.56 -0.13 -0.55 8.47 8.33 1db3A1 MET 345 HA -0.00 -0.01 0.41 -0.75 4.52 4.16 1db3A1 MET 345 HB2 -0.03 0.09 0.10 -0.04 2.15 2.27 1db3A1 MET 345 HB3 -0.00 -0.02 -0.07 -0.04 2.03 1.90 1db3A1 MET 345 HG2 -0.03 -0.03 -0.51 -0.04 2.63 2.02 1db3A1 MET 345 HG3 -0.02 0.10 -0.11 -0.04 2.56 2.49 1db3A1 MET 345 HE3 -0.04 0.02 -0.21 -0.04 2.10 1.83 1db3A1 VAL 346 H -0.05 0.77 -0.05 -0.55 8.24 8.36 1db3A1 VAL 346 HA -0.02 0.01 0.42 -0.75 4.13 3.78 1db3A1 VAL 346 HB -0.05 0.07 0.16 -0.04 2.12 2.26 1db3A1 VAL 346 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 1db3A1 VAL 346 HG23 -0.07 0.02 0.08 -0.04 0.95 0.94 1db3A1 ALA 347 H -0.02 0.59 -0.16 -0.55 8.40 8.26 1db3A1 ALA 347 HA -0.01 0.05 0.36 -0.75 4.34 3.98 1db3A1 ALA 347 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1db3A1 ASN 348 H -0.00 0.44 -0.21 -0.55 8.53 8.21 1db3A1 ASN 348 HA -0.00 0.04 0.51 -0.75 4.76 4.55 1db3A1 ASN 348 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 1db3A1 ASN 348 HB3 0.00 0.08 0.21 -0.04 2.79 3.04 1db3A1 ASN 348 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 1db3A1 ASN 348 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.74 1db3A1 ASP 349 H -0.00 0.50 -0.11 -0.55 8.40 8.24 1db3A1 ASP 349 HA 0.01 0.02 0.50 -0.75 4.63 4.40 1db3A1 ASP 349 HB2 0.00 0.11 0.04 -0.04 2.71 2.83 1db3A1 ASP 349 HB3 0.01 -0.00 0.00 -0.04 2.70 2.67 1db3A1 LEU 350 H -0.00 0.64 -0.12 -0.55 8.37 8.34 1db3A1 LEU 350 HA 0.01 0.02 0.44 -0.75 4.35 4.06 1db3A1 LEU 350 HB2 -0.00 0.01 0.08 -0.04 1.64 1.68 1db3A1 LEU 350 HB3 -0.00 0.06 0.16 -0.04 1.64 1.81 1db3A1 LEU 350 HG 0.00 -0.03 -0.22 -0.04 1.64 1.34 1db3A1 LEU 350 HD13 0.00 0.00 0.08 -0.04 0.93 0.98 1db3A1 LEU 350 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1db3A1 GLU 351 H -0.00 0.48 -0.18 -0.55 8.60 8.35 1db3A1 GLU 351 HA -0.01 0.02 0.38 -0.75 4.29 3.93 1db3A1 GLU 351 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 1db3A1 GLU 351 HB3 -0.01 0.09 0.15 -0.04 1.99 2.18 1db3A1 GLU 351 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 1db3A1 GLU 351 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 1db3A1 ALA 352 H 0.01 0.36 -0.18 -0.55 8.40 8.05 1db3A1 ALA 352 HA 0.00 0.02 0.43 -0.75 4.34 4.03 1db3A1 ALA 352 HB3 0.04 0.00 0.10 -0.04 1.41 1.52 1db3A1 ALA 353 H 0.03 0.54 -0.17 -0.55 8.40 8.26 1db3A1 ALA 353 HA 0.13 -0.02 0.35 -0.75 4.34 4.04 1db3A1 ALA 353 HB3 0.03 0.02 0.02 -0.04 1.41 1.45 1db3A1 LYS 354 H 0.01 0.62 -0.03 -0.55 8.42 8.46 1db3A1 LYS 354 HA 0.01 -0.01 0.47 -0.75 4.32 4.04 1db3A1 LYS 354 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1db3A1 LYS 354 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 1db3A1 LYS 354 HG2 0.00 0.42 0.17 -0.04 1.46 2.01 1db3A1 LYS 354 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 1db3A1 LYS 354 HD2 -0.00 -0.08 -0.06 -0.04 1.69 1.50 1db3A1 LYS 354 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.59 1db3A1 LYS 354 HE2 0.01 0.01 0.05 -0.04 2.99 3.01 1db3A1 LYS 354 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1db3A1 LYS 355 H -0.06 0.40 -0.51 -0.55 8.42 7.70 1db3A1 LYS 355 HA -0.12 0.00 0.48 -0.75 4.32 3.92 1db3A1 LYS 355 HB2 -0.28 0.27 0.16 -0.04 1.87 1.98 1db3A1 LYS 355 HB3 -0.38 -0.09 0.10 -0.04 1.79 1.38 1db3A1 LYS 355 HG2 -0.11 -0.07 0.07 -0.04 1.46 1.31 1db3A1 LYS 355 HG3 -0.08 0.09 0.05 -0.04 1.46 1.48 1db3A1 LYS 355 HD2 -0.08 0.02 0.05 -0.04 1.69 1.64 1db3A1 LYS 355 HD3 -0.10 -0.07 0.03 -0.04 1.68 1.50 1db3A1 LYS 355 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.85 1db3A1 LYS 355 HE3 -0.04 0.05 -0.04 -0.04 2.99 2.92 1db3A1 HIS 356 H 0.00 0.47 -0.37 -0.55 8.41 7.96 1db3A1 HIS 356 HA -0.00 0.19 1.05 -0.75 4.63 5.11 1db3A1 HIS 356 HB2 -0.00 0.10 0.07 -0.04 3.26 3.39 1db3A1 HIS 356 HB3 -0.00 -0.08 0.09 -0.04 3.20 3.17 1db3A1 HIS 356 HD2 -0.00 -0.01 -0.00 -0.04 6.97 6.91 1db3A1 HIS 356 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.58 1db3A1 SER 357 H 0.04 0.08 0.00 -0.55 8.46 8.04 1db3A1 SER 357 HA 0.04 0.14 0.25 -0.75 4.49 4.17 1db3A1 SER 357 HB2 0.02 -0.02 0.14 -0.04 3.95 4.05 1db3A1 SER 357 HB3 0.02 -0.03 0.10 -0.04 3.93 3.97