============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 10 1.000 88.633 32.516 92.891 -99.200 -91.000 TRP 11 1.040 89.988 29.098 86.583 -99.200 -91.000 TRP6 11 1.020 90.071 31.446 86.839 -99.200 -91.000 TRP 13 1.040 83.347 28.302 94.791 -99.200 -91.000 TRP6 13 1.020 83.498 30.656 94.659 -99.200 -91.000 TRP 57 1.040 76.440 41.380 92.902 -99.200 -91.000 TRP6 57 1.020 77.100 40.027 91.115 -99.200 -91.000 TRP 78 1.040 81.894 52.882 105.694 -99.200 -91.000 TRP6 78 1.020 83.664 52.837 107.258 -99.200 -91.000 PHE 84 1.000 78.569 38.693 104.299 -99.200 -91.000 TRP 96 1.040 81.395 34.709 100.433 -99.200 -91.000 TRP6 96 1.020 80.264 35.287 98.474 -99.200 -91.000 HIS 98 0.900 86.981 26.533 97.929 -99.200 -91.000 TYR 99 0.840 86.729 36.937 97.025 -99.200 -91.000 PHE 100 1.000 86.173 35.811 102.567 -99.200 -91.000 TYR 112 0.840 96.590 47.120 104.648 -99.200 -91.000 TRP 113 1.040 102.747 52.351 102.872 -99.200 -91.000 TRP6 113 1.020 103.840 54.191 101.870 -99.200 -91.000 TYR 136 0.840 85.181 58.007 110.437 -99.200 -91.000 PHE 156 1.000 79.781 39.726 114.595 -99.200 -91.000 PHE 165 1.000 87.054 45.793 113.479 -99.200 -91.000 PHE 166 1.000 93.223 50.080 110.389 -99.200 -91.000 TRP 167 1.040 92.112 40.968 104.932 -99.200 -91.000 TRP6 167 1.020 89.986 39.948 104.807 -99.200 -91.000 PHE 169 1.000 88.890 51.696 104.983 -99.200 -91.000 PHE 177 1.000 84.880 45.158 89.955 -99.200 -91.000 HIS 196 0.900 94.774 51.836 86.550 -99.200 -91.000 HIS 205 0.900 85.504 48.781 84.069 -99.200 -91.000 TYR 207 0.840 77.191 44.021 80.157 -99.200 -91.000 PHE 216 1.000 63.784 32.873 88.993 -99.200 -91.000 TRP 218 1.040 68.526 32.851 92.294 -99.200 -91.000 TRP6 218 1.020 66.312 33.159 93.059 -99.200 -91.000 TYR 220 0.840 68.761 40.379 88.840 -99.200 -91.000 PHE 222 1.000 80.613 43.910 88.232 -99.200 -91.000 TYR 237 0.840 97.308 45.188 82.772 -99.200 -91.000 TYR 240 0.840 91.941 48.769 89.341 -99.200 -91.000 TYR 253 0.840 92.378 51.162 93.589 -99.200 -91.000 PHE 255 1.000 97.420 51.076 91.136 -99.200 -91.000 HIS 263 0.900 102.619 63.667 90.384 -99.200 -91.000 TYR 265 0.840 98.811 69.958 99.150 -99.200 -91.000 PHE 277 1.000 81.322 91.474 108.403 -99.200 -91.000 PHE 278 1.000 79.974 80.578 110.992 -99.200 -91.000 PHE 290 1.000 81.063 75.656 96.548 -99.200 -91.000 TYR 295 0.840 87.699 69.012 103.251 -99.200 -91.000 PHE 296 1.000 86.749 74.825 96.761 -99.200 -91.000 PHE 299 1.000 93.151 65.789 90.311 -99.200 -91.000 TYR 300 0.840 102.373 69.453 87.020 -99.200 -91.000 TYR 311 0.840 84.411 78.239 100.786 -99.200 -91.000 PHE 323 1.000 79.780 96.092 98.562 -99.200 -91.000 PHE 329 1.000 74.967 94.151 96.484 -99.200 -91.000 TRP 334 1.040 79.049 81.354 93.824 -99.200 -91.000 TRP6 334 1.020 80.100 80.796 95.865 -99.200 -91.000 HIS 336 0.900 78.142 91.246 91.928 -99.200 -91.000 TYR 364 0.840 105.899 68.124 100.871 -99.200 -91.000 HIS 365 0.900 112.264 63.142 104.048 -99.200 -91.000 PHE 404 1.000 95.778 81.266 94.087 -99.200 -91.000 TYR 416 0.840 89.889 93.729 91.522 -99.200 -91.000 TYR 417 0.840 79.644 95.650 93.334 -99.200 -91.000 TYR 439 0.840 62.499 113.373 75.295 -99.200 -91.000 PHE 440 1.000 60.062 117.507 79.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0yB1 PRO 48 HA 0.01 -0.01 0.19 -0.51 4.44 4.12 1p0yB1 PRO 48 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 1p0yB1 PRO 48 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1p0yB1 PRO 48 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 1p0yB1 PRO 48 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 1p0yB1 PRO 48 HD2 0.00 0.01 0.07 -0.04 3.68 3.72 1p0yB1 PRO 48 HD3 0.00 0.02 0.06 -0.04 3.65 3.69 1p0yB1 SER 49 H 0.01 0.09 0.15 -0.55 8.46 8.16 1p0yB1 SER 49 HA 0.02 0.27 1.01 -0.75 4.49 5.03 1p0yB1 SER 49 HB2 0.01 -0.02 0.06 -0.04 3.95 3.97 1p0yB1 SER 49 HB3 0.01 0.07 0.06 -0.04 3.93 4.03 1p0yB1 LEU 50 H 0.01 0.02 0.11 -0.55 8.37 7.97 1p0yB1 LEU 50 HA 0.02 0.20 0.52 -0.75 4.35 4.34 1p0yB1 LEU 50 HB2 0.01 0.05 0.14 -0.04 1.64 1.79 1p0yB1 LEU 50 HB3 0.01 -0.11 0.20 -0.04 1.64 1.69 1p0yB1 LEU 50 HG 0.01 0.03 -0.05 -0.04 1.64 1.59 1p0yB1 LEU 50 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 1p0yB1 LEU 50 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.72 1p0yB1 SER 51 H 0.01 0.09 0.02 -0.55 8.46 8.03 1p0yB1 SER 51 HA 0.01 0.04 0.30 -0.75 4.49 4.08 1p0yB1 SER 51 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 1p0yB1 SER 51 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 1p0yB1 PRO 52 HA 0.05 0.05 0.47 -0.51 4.44 4.50 1p0yB1 PRO 52 HB2 0.04 0.06 -0.03 -0.04 2.28 2.30 1p0yB1 PRO 52 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 1p0yB1 PRO 52 HG2 0.03 0.30 -0.02 -0.04 2.03 2.31 1p0yB1 PRO 52 HG3 0.02 0.19 0.03 -0.04 2.03 2.23 1p0yB1 PRO 52 HD2 0.02 -0.22 -1.17 -0.04 3.68 2.27 1p0yB1 PRO 52 HD3 0.02 0.13 -0.21 -0.04 3.65 3.55 1p0yB1 ALA 53 H 0.05 0.47 -0.10 -0.55 8.40 8.28 1p0yB1 ALA 53 HA 0.10 0.02 0.48 -0.75 4.34 4.18 1p0yB1 ALA 53 HB3 0.06 0.04 0.14 -0.04 1.41 1.62 1p0yB1 VAL 54 H 0.08 0.66 -0.03 -0.55 8.24 8.40 1p0yB1 VAL 54 HA 0.25 0.10 0.43 -0.75 4.13 4.15 1p0yB1 VAL 54 HB 0.05 0.01 -0.00 -0.04 2.12 2.14 1p0yB1 VAL 54 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.91 1p0yB1 VAL 54 HG23 0.03 0.05 -0.06 -0.04 0.95 0.93 1p0yB1 GLN 55 H 0.10 0.68 -0.13 -0.55 8.47 8.57 1p0yB1 GLN 55 HA 0.16 -0.02 0.40 -0.75 4.36 4.14 1p0yB1 GLN 55 HB2 0.05 -0.00 0.13 -0.04 2.15 2.29 1p0yB1 GLN 55 HB3 0.07 0.09 0.23 -0.04 2.02 2.37 1p0yB1 GLN 55 HG2 0.08 -0.00 -0.22 -0.04 2.40 2.22 1p0yB1 GLN 55 HG3 0.08 -0.05 0.03 -0.04 2.39 2.41 1p0yB1 GLN 55 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 1p0yB1 GLN 55 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.67 1p0yB1 THR 56 H 0.14 0.46 -0.41 -0.55 8.28 7.92 1p0yB1 THR 56 HA 0.05 -0.00 0.46 -0.75 4.39 4.14 1p0yB1 THR 56 HB 0.11 0.18 0.14 -0.04 4.32 4.71 1p0yB1 THR 56 HG23 -0.24 -0.03 -0.01 -0.04 1.22 0.89 1p0yB1 PHE 57 H 0.37 0.52 -0.14 -0.55 8.34 8.54 1p0yB1 PHE 57 HA 0.31 -0.06 0.35 -0.75 4.62 4.47 1p0yB1 PHE 57 HB2 0.25 0.16 0.08 -0.04 3.15 3.59 1p0yB1 PHE 57 HB3 0.34 0.12 0.20 -0.04 3.06 3.67 1p0yB1 PHE 57 HD2 0.49 -0.04 -0.30 -0.04 7.28 7.40 1p0yB1 PHE 57 HE2 0.58 -0.05 -0.10 -0.04 7.38 7.77 1p0yB1 PHE 57 HZ 0.45 0.05 -0.43 -0.04 7.32 7.36 1p0yB1 TRP 58 H 0.55 0.67 -0.18 -0.55 7.97 8.47 1p0yB1 TRP 58 HA -0.04 0.01 0.43 -0.75 4.62 4.27 1p0yB1 TRP 58 HB2 0.14 0.11 0.10 -0.04 3.23 3.55 1p0yB1 TRP 58 HB3 0.06 0.05 0.01 -0.04 3.23 3.31 1p0yB1 TRP 58 HD1 0.03 0.00 -0.06 -0.04 7.22 7.15 1p0yB1 TRP 58 HE1 0.03 0.07 0.01 -0.04 10.20 10.26 1p0yB1 TRP 58 HE3 0.40 0.03 -0.10 -0.04 7.59 7.88 1p0yB1 TRP 58 HZ2 0.06 0.43 0.17 -0.04 7.44 8.05 1p0yB1 TRP 58 HZ3 0.36 0.04 -0.09 -0.04 7.13 7.40 1p0yB1 TRP 58 HH2 0.13 0.05 -0.20 -0.04 7.19 7.12 1p0yB1 LYS 59 H 0.23 0.55 -0.17 -0.55 8.42 8.48 1p0yB1 LYS 59 HA 0.07 -0.00 0.41 -0.75 4.32 4.04 1p0yB1 LYS 59 HB2 0.10 0.24 0.26 -0.04 1.87 2.44 1p0yB1 LYS 59 HB3 0.05 0.03 0.07 -0.04 1.79 1.90 1p0yB1 LYS 59 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 1p0yB1 LYS 59 HG3 0.07 -0.03 0.06 -0.04 1.46 1.53 1p0yB1 LYS 59 HD2 0.03 -0.01 0.01 -0.04 1.69 1.69 1p0yB1 LYS 59 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 1p0yB1 LYS 59 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 1p0yB1 LYS 59 HE3 0.08 0.20 -0.09 -0.04 2.99 3.13 1p0yB1 TRP 60 H 0.17 0.63 -0.19 -0.55 7.97 8.04 1p0yB1 TRP 60 HA -0.08 0.00 0.43 -0.75 4.62 4.22 1p0yB1 TRP 60 HB2 -0.13 0.02 0.13 -0.04 3.23 3.20 1p0yB1 TRP 60 HB3 -0.13 0.20 0.19 -0.04 3.23 3.45 1p0yB1 TRP 60 HD1 0.07 -0.02 0.06 -0.04 7.22 7.29 1p0yB1 TRP 60 HE1 -0.06 0.02 0.05 -0.04 10.20 10.17 1p0yB1 TRP 60 HE3 -0.43 0.17 0.00 -0.04 7.59 7.29 1p0yB1 TRP 60 HZ2 -0.20 0.02 -0.03 -0.04 7.44 7.18 1p0yB1 TRP 60 HZ3 0.17 -0.02 -0.06 -0.04 7.13 7.17 1p0yB1 TRP 60 HH2 0.20 0.01 -0.02 -0.04 7.19 7.34 1p0yB1 LEU 61 H -0.23 0.52 -0.14 -0.55 8.37 7.98 1p0yB1 LEU 61 HA -0.89 -0.01 0.39 -0.75 4.35 3.10 1p0yB1 LEU 61 HB2 -0.74 0.17 0.13 -0.04 1.64 1.16 1p0yB1 LEU 61 HB3 -0.64 -0.10 -0.02 -0.04 1.64 0.85 1p0yB1 LEU 61 HG -0.75 0.21 0.04 -0.04 1.64 1.10 1p0yB1 LEU 61 HD13 -0.65 -0.01 -0.10 -0.04 0.93 0.13 1p0yB1 LEU 61 HD23 -0.68 -0.03 -0.04 -0.04 0.89 0.11 1p0yB1 GLN 62 H -0.26 0.49 -0.31 -0.55 8.47 7.85 1p0yB1 GLN 62 HA -0.21 0.16 0.60 -0.75 4.36 4.15 1p0yB1 GLN 62 HB2 -0.07 0.13 0.23 -0.04 2.15 2.40 1p0yB1 GLN 62 HB3 -0.07 -0.06 0.04 -0.04 2.02 1.90 1p0yB1 GLN 62 HG2 -0.09 0.00 -0.06 -0.04 2.40 2.20 1p0yB1 GLN 62 HG3 -0.25 0.07 0.02 -0.04 2.39 2.19 1p0yB1 GLN 62 HE21 0.16 -0.04 -0.07 -0.04 6.97 6.98 1p0yB1 GLN 62 HE22 0.10 -0.00 -0.11 -0.04 7.69 7.63 1p0yB1 GLU 63 H -0.14 0.62 0.04 -0.55 8.60 8.58 1p0yB1 GLU 63 HA -0.08 0.00 0.48 -0.75 4.29 3.94 1p0yB1 GLU 63 HB2 -0.05 0.11 0.26 -0.04 2.09 2.38 1p0yB1 GLU 63 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 1p0yB1 GLU 63 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.30 1p0yB1 GLU 63 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.32 1p0yB1 GLU 64 H -0.41 0.65 -0.07 -0.55 8.60 8.23 1p0yB1 GLU 64 HA -0.24 0.03 0.44 -0.75 4.29 3.76 1p0yB1 GLU 64 HB2 -0.73 -0.01 0.15 -0.04 2.09 1.46 1p0yB1 GLU 64 HB3 -0.46 -0.06 0.13 -0.04 1.99 1.56 1p0yB1 GLU 64 HG2 -1.08 0.15 0.03 -0.04 2.34 1.40 1p0yB1 GLU 64 HG3 -1.37 -0.06 -0.01 -0.04 2.34 0.86 1p0yB1 GLY 65 H -0.20 0.38 -0.83 -0.55 8.43 7.23 1p0yB1 GLY 65 HA2 -0.12 0.07 0.30 -0.51 4.01 3.75 1p0yB1 GLY 65 HA3 -0.11 0.03 0.51 -0.51 4.01 3.94 1p0yB1 VAL 66 H -0.29 0.21 -0.28 -0.55 8.24 7.34 1p0yB1 VAL 66 HA -0.13 0.12 0.53 -0.75 4.13 3.89 1p0yB1 VAL 66 HB -0.37 -0.04 0.06 -0.04 2.12 1.73 1p0yB1 VAL 66 HG13 -0.13 0.03 0.03 -0.04 0.97 0.87 1p0yB1 VAL 66 HG23 -0.28 -0.01 0.01 -0.04 0.95 0.64 1p0yB1 ILE 67 H -0.29 0.43 -0.15 -0.55 8.25 7.68 1p0yB1 ILE 67 HA -0.20 0.13 0.90 -0.75 4.18 4.26 1p0yB1 ILE 67 HB -0.39 -0.04 -0.15 -0.04 1.89 1.26 1p0yB1 ILE 67 HG12 -0.65 -0.10 -0.24 -0.04 1.49 0.46 1p0yB1 ILE 67 HG13 -1.41 0.01 -0.05 -0.04 1.21 -0.29 1p0yB1 ILE 67 HG23 -0.18 -0.00 -0.13 -0.04 0.93 0.58 1p0yB1 ILE 67 HD13 -0.51 0.04 -0.04 -0.04 0.88 0.33 1p0yB1 THR 68 H -0.06 0.15 0.20 -0.55 8.28 8.03 1p0yB1 THR 68 HA -0.04 0.27 0.84 -0.75 4.39 4.71 1p0yB1 THR 68 HB -0.02 -0.10 0.18 -0.04 4.32 4.35 1p0yB1 THR 68 HG23 -0.06 0.06 -0.26 -0.04 1.22 0.93 1p0yB1 ALA 69 H 0.00 0.19 0.15 -0.55 8.40 8.19 1p0yB1 ALA 69 HA 0.03 0.14 0.42 -0.75 4.34 4.18 1p0yB1 ALA 69 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1p0yB1 LYS 70 H 0.01 -0.06 -0.48 -0.55 8.42 7.33 1p0yB1 LYS 70 HA 0.02 0.15 0.59 -0.75 4.32 4.32 1p0yB1 LYS 70 HB2 0.00 0.02 -0.05 -0.04 1.87 1.81 1p0yB1 LYS 70 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 1p0yB1 LYS 70 HG2 0.00 -0.09 -0.03 -0.04 1.46 1.30 1p0yB1 LYS 70 HG3 0.00 0.03 -0.02 -0.04 1.46 1.42 1p0yB1 LYS 70 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1p0yB1 LYS 70 HD3 0.01 -0.01 -0.23 -0.04 1.68 1.40 1p0yB1 LYS 70 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1p0yB1 LYS 70 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1p0yB1 THR 71 H 0.02 0.20 -0.19 -0.55 8.28 7.76 1p0yB1 THR 71 HA 0.04 0.18 0.46 -0.75 4.39 4.32 1p0yB1 THR 71 HB 0.09 0.08 0.23 -0.04 4.32 4.68 1p0yB1 THR 71 HG23 0.13 -0.07 0.04 -0.04 1.22 1.28 1p0yB1 PRO 72 HA 0.06 0.08 0.51 -0.51 4.44 4.57 1p0yB1 PRO 72 HB2 0.04 -0.09 0.18 -0.04 2.28 2.37 1p0yB1 PRO 72 HB3 0.04 0.07 0.12 -0.04 2.02 2.21 1p0yB1 PRO 72 HG2 0.06 -0.07 -0.05 -0.04 2.03 1.93 1p0yB1 PRO 72 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 1p0yB1 PRO 72 HD2 0.06 0.27 0.33 -0.04 3.68 4.30 1p0yB1 PRO 72 HD3 0.04 0.23 0.36 -0.04 3.65 4.23 1p0yB1 VAL 73 H 0.15 0.24 -0.53 -0.55 8.24 7.56 1p0yB1 VAL 73 HA 0.08 0.19 0.88 -0.75 4.13 4.53 1p0yB1 VAL 73 HB 0.11 -0.02 -0.36 -0.04 2.12 1.81 1p0yB1 VAL 73 HG13 0.22 -0.00 -0.28 -0.04 0.97 0.86 1p0yB1 VAL 73 HG23 0.06 0.02 -0.30 -0.04 0.95 0.69 1p0yB1 LYS 74 H 0.03 0.59 0.26 -0.55 8.42 8.75 1p0yB1 LYS 74 HA -0.05 0.18 0.93 -0.75 4.32 4.62 1p0yB1 LYS 74 HB2 -0.41 -0.02 0.12 -0.04 1.87 1.52 1p0yB1 LYS 74 HB3 -0.07 0.00 -0.06 -0.04 1.79 1.62 1p0yB1 LYS 74 HG2 -0.05 0.02 -0.07 -0.04 1.46 1.32 1p0yB1 LYS 74 HG3 -0.12 -0.02 -0.21 -0.04 1.46 1.06 1p0yB1 LYS 74 HD2 -0.17 0.07 -0.03 -0.04 1.69 1.52 1p0yB1 LYS 74 HD3 -0.09 -0.04 -0.05 -0.04 1.68 1.46 1p0yB1 LYS 74 HE2 -0.05 0.01 -0.12 -0.04 2.99 2.80 1p0yB1 LYS 74 HE3 -0.08 -0.01 -0.13 -0.04 2.99 2.74 1p0yB1 ALA 75 H -1.21 0.08 0.15 -0.55 8.40 6.87 1p0yB1 ALA 75 HA -0.13 0.26 0.61 -0.75 4.34 4.32 1p0yB1 ALA 75 HB3 -0.34 -0.01 0.04 -0.04 1.41 1.06 1p0yB1 SER 76 H -0.07 0.32 0.30 -0.55 8.46 8.47 1p0yB1 SER 76 HA -0.09 0.02 0.66 -0.75 4.49 4.33 1p0yB1 SER 76 HB2 -0.09 0.10 -0.39 -0.04 3.95 3.53 1p0yB1 SER 76 HB3 -0.07 0.00 -0.23 -0.04 3.93 3.59 1p0yB1 VAL 77 H -0.04 0.10 0.12 -0.55 8.24 7.87 1p0yB1 VAL 77 HA -0.01 0.16 0.63 -0.75 4.13 4.15 1p0yB1 VAL 77 HB -0.02 -0.04 0.17 -0.04 2.12 2.19 1p0yB1 VAL 77 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 1p0yB1 VAL 77 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.92 1p0yB1 VAL 78 H -0.00 1.07 0.45 -0.55 8.24 9.20 1p0yB1 VAL 78 HA -0.01 0.12 0.82 -0.75 4.13 4.31 1p0yB1 VAL 78 HB -0.02 0.13 -0.27 -0.04 2.12 1.92 1p0yB1 VAL 78 HG13 0.01 -0.15 -0.17 -0.04 0.97 0.62 1p0yB1 VAL 78 HG23 -0.05 0.00 -0.36 -0.04 0.95 0.51 1p0yB1 THR 79 H 0.01 0.16 0.11 -0.55 8.28 8.01 1p0yB1 THR 79 HA 0.01 0.06 0.37 -0.75 4.39 4.08 1p0yB1 THR 79 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 1p0yB1 THR 79 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1p0yB1 GLU 80 H 0.03 0.05 -0.38 -0.55 8.60 7.75 1p0yB1 GLU 80 HA 0.02 0.12 0.62 -0.75 4.29 4.30 1p0yB1 GLU 80 HB2 0.01 0.06 0.16 -0.04 2.09 2.29 1p0yB1 GLU 80 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.93 1p0yB1 GLU 80 HG2 0.05 0.05 -0.14 -0.04 2.34 2.25 1p0yB1 GLU 80 HG3 0.10 0.02 -0.01 -0.04 2.34 2.41 1p0yB1 GLY 81 H 0.02 0.74 -0.49 -0.55 8.43 8.15 1p0yB1 GLY 81 HA2 0.02 -0.06 0.31 -0.51 4.01 3.78 1p0yB1 GLY 81 HA3 0.04 0.14 0.93 -0.51 4.01 4.62 1p0yB1 LEU 82 H 0.03 0.23 0.19 -0.55 8.37 8.28 1p0yB1 LEU 82 HA 0.00 0.11 0.84 -0.75 4.35 4.55 1p0yB1 LEU 82 HB2 0.03 0.06 0.13 -0.04 1.64 1.82 1p0yB1 LEU 82 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 1p0yB1 LEU 82 HG 0.01 -0.05 -0.05 -0.04 1.64 1.50 1p0yB1 LEU 82 HD13 -0.01 0.03 -0.00 -0.04 0.93 0.91 1p0yB1 LEU 82 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.74 1p0yB1 GLY 83 H -0.00 0.26 0.32 -0.55 8.43 8.46 1p0yB1 GLY 83 HA2 0.03 0.48 0.57 -0.51 4.01 4.58 1p0yB1 GLY 83 HA3 -0.03 -0.06 0.26 -0.51 4.01 3.66 1p0yB1 LEU 84 H -0.03 0.20 0.15 -0.55 8.37 8.14 1p0yB1 LEU 84 HA 0.03 0.36 0.92 -0.75 4.35 4.90 1p0yB1 LEU 84 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 1p0yB1 LEU 84 HB3 0.09 0.00 -0.11 -0.04 1.64 1.59 1p0yB1 LEU 84 HG 0.15 -0.00 -0.39 -0.04 1.64 1.36 1p0yB1 LEU 84 HD13 0.19 0.02 -0.17 -0.04 0.93 0.93 1p0yB1 LEU 84 HD23 0.32 0.03 -0.32 -0.04 0.89 0.88 1p0yB1 VAL 85 H -0.02 0.70 0.27 -0.55 8.24 8.64 1p0yB1 VAL 85 HA -0.06 0.13 0.97 -0.75 4.13 4.42 1p0yB1 VAL 85 HB -0.06 -0.01 -0.10 -0.04 2.12 1.91 1p0yB1 VAL 85 HG13 -0.03 0.06 -0.36 -0.04 0.97 0.60 1p0yB1 VAL 85 HG23 -0.07 -0.03 -0.36 -0.04 0.95 0.45 1p0yB1 ALA 86 H -0.02 0.65 0.16 -0.55 8.40 8.64 1p0yB1 ALA 86 HA 0.02 0.26 0.67 -0.75 4.34 4.54 1p0yB1 ALA 86 HB3 0.01 0.06 0.02 -0.04 1.41 1.46 1p0yB1 LEU 87 H 0.03 0.64 0.24 -0.55 8.37 8.74 1p0yB1 LEU 87 HA 0.01 0.07 0.58 -0.75 4.35 4.26 1p0yB1 LEU 87 HB2 0.04 0.06 -0.06 -0.04 1.64 1.64 1p0yB1 LEU 87 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1p0yB1 LEU 87 HG 0.05 -0.03 -0.22 -0.04 1.64 1.40 1p0yB1 LEU 87 HD13 0.10 0.04 -0.16 -0.04 0.93 0.86 1p0yB1 LEU 87 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1p0yB1 LYS 88 H 0.02 0.31 0.02 -0.55 8.42 8.21 1p0yB1 LYS 88 HA 0.01 0.04 0.51 -0.75 4.32 4.12 1p0yB1 LYS 88 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 1p0yB1 LYS 88 HB3 0.02 0.13 0.01 -0.04 1.79 1.90 1p0yB1 LYS 88 HG2 0.03 0.07 -0.14 -0.04 1.46 1.38 1p0yB1 LYS 88 HG3 0.03 -0.12 -0.10 -0.04 1.46 1.23 1p0yB1 LYS 88 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 1p0yB1 LYS 88 HD3 0.02 0.06 -0.44 -0.04 1.68 1.28 1p0yB1 LYS 88 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.87 1p0yB1 LYS 88 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1p0yB1 ASP 89 H 0.01 0.11 0.14 -0.55 8.40 8.11 1p0yB1 ASP 89 HA 0.01 0.07 0.51 -0.75 4.63 4.46 1p0yB1 ASP 89 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 1p0yB1 ASP 89 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 1p0yB1 ILE 90 H 0.02 0.72 0.41 -0.55 8.25 8.84 1p0yB1 ILE 90 HA 0.02 0.12 0.83 -0.75 4.18 4.40 1p0yB1 ILE 90 HB 0.02 -0.03 0.21 -0.04 1.89 2.05 1p0yB1 ILE 90 HG12 0.03 0.00 0.02 -0.04 1.49 1.50 1p0yB1 ILE 90 HG13 0.03 0.21 0.05 -0.04 1.21 1.46 1p0yB1 ILE 90 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1p0yB1 ILE 90 HD13 0.04 0.02 -0.04 -0.04 0.88 0.86 1p0yB1 SER 91 H 0.02 0.17 0.15 -0.55 8.46 8.26 1p0yB1 SER 91 HA 0.02 0.08 0.95 -0.75 4.49 4.78 1p0yB1 SER 91 HB2 0.01 0.06 0.02 -0.04 3.95 4.01 1p0yB1 SER 91 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 1p0yB1 ARG 92 H 0.02 0.02 0.03 -0.55 8.46 7.98 1p0yB1 ARG 92 HA 0.03 0.20 0.00 -0.75 4.34 3.82 1p0yB1 ARG 92 HB2 0.02 -0.11 0.06 -0.04 1.90 1.83 1p0yB1 ARG 92 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1p0yB1 ARG 92 HG2 0.02 0.04 -0.11 -0.04 1.67 1.58 1p0yB1 ARG 92 HG3 0.02 0.31 0.01 -0.04 1.67 1.97 1p0yB1 ARG 92 HD2 0.01 -0.08 0.03 -0.04 3.22 3.14 1p0yB1 ARG 92 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 1p0yB1 ASN 93 H 0.04 0.81 0.22 -0.55 8.53 9.05 1p0yB1 ASN 93 HA 0.04 0.01 0.22 -0.75 4.76 4.27 1p0yB1 ASN 93 HB2 0.01 0.31 0.03 -0.04 2.88 3.19 1p0yB1 ASN 93 HB3 0.01 -0.07 0.08 -0.04 2.79 2.76 1p0yB1 ASN 93 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.86 1p0yB1 ASN 93 HD22 -0.00 0.03 -0.14 -0.04 7.74 7.58 1p0yB1 ASP 94 H 0.03 0.60 -0.25 -0.55 8.40 8.24 1p0yB1 ASP 94 HA 0.03 0.01 0.40 -0.75 4.63 4.31 1p0yB1 ASP 94 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 1p0yB1 ASP 94 HB3 0.03 0.10 -0.08 -0.04 2.70 2.71 1p0yB1 VAL 95 H 0.04 0.11 0.14 -0.55 8.24 7.98 1p0yB1 VAL 95 HA 0.07 0.09 0.63 -0.75 4.13 4.16 1p0yB1 VAL 95 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 1p0yB1 VAL 95 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1p0yB1 VAL 95 HG23 0.12 -0.01 -0.06 -0.04 0.95 0.97 1p0yB1 ILE 96 H 0.05 0.51 0.44 -0.55 8.25 8.69 1p0yB1 ILE 96 HA 0.05 0.04 0.44 -0.75 4.18 3.96 1p0yB1 ILE 96 HB 0.06 0.02 0.08 -0.04 1.89 2.01 1p0yB1 ILE 96 HG12 0.05 -0.03 -0.11 -0.04 1.49 1.37 1p0yB1 ILE 96 HG13 0.06 -0.01 -0.04 -0.04 1.21 1.17 1p0yB1 ILE 96 HG23 0.09 -0.01 -0.24 -0.04 0.93 0.72 1p0yB1 ILE 96 HD13 0.07 -0.01 -0.28 -0.04 0.88 0.62 1p0yB1 LEU 97 H 0.02 0.35 0.22 -0.55 8.37 8.42 1p0yB1 LEU 97 HA 0.01 0.19 0.65 -0.75 4.35 4.44 1p0yB1 LEU 97 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.55 1p0yB1 LEU 97 HB3 0.05 0.10 -0.19 -0.04 1.64 1.55 1p0yB1 LEU 97 HG 0.07 -0.04 -0.08 -0.04 1.64 1.54 1p0yB1 LEU 97 HD13 0.06 -0.03 -0.28 -0.04 0.93 0.64 1p0yB1 LEU 97 HD23 0.14 0.00 -0.27 -0.04 0.89 0.71 1p0yB1 GLN 98 H -0.01 0.35 0.10 -0.55 8.47 8.35 1p0yB1 GLN 98 HA -0.01 0.23 0.76 -0.75 4.36 4.58 1p0yB1 GLN 98 HB2 -0.01 0.04 0.02 -0.04 2.15 2.16 1p0yB1 GLN 98 HB3 -0.00 -0.02 -0.14 -0.04 2.02 1.82 1p0yB1 GLN 98 HG2 -0.13 -0.04 0.01 -0.04 2.40 2.20 1p0yB1 GLN 98 HG3 -0.04 -0.02 -0.59 -0.04 2.39 1.70 1p0yB1 GLN 98 HE21 0.00 -0.02 -0.09 -0.04 6.97 6.83 1p0yB1 GLN 98 HE22 -0.01 0.03 -0.12 -0.04 7.69 7.54 1p0yB1 VAL 99 H 0.17 0.47 0.18 -0.55 8.24 8.52 1p0yB1 VAL 99 HA 0.10 0.26 0.90 -0.75 4.13 4.64 1p0yB1 VAL 99 HB 0.34 -0.05 0.02 -0.04 2.12 2.39 1p0yB1 VAL 99 HG13 0.29 0.04 -0.05 -0.04 0.97 1.21 1p0yB1 VAL 99 HG23 0.08 -0.03 -0.12 -0.04 0.95 0.84 1p0yB1 PRO 100 HA -0.03 0.49 0.60 -0.51 4.44 4.99 1p0yB1 PRO 100 HB2 -0.06 0.07 0.10 -0.04 2.28 2.35 1p0yB1 PRO 100 HB3 -0.01 0.10 0.04 -0.04 2.02 2.10 1p0yB1 PRO 100 HG2 -0.02 -0.08 0.11 -0.04 2.03 2.00 1p0yB1 PRO 100 HG3 -0.05 0.16 0.07 -0.04 2.03 2.16 1p0yB1 PRO 100 HD2 0.04 0.03 0.24 -0.04 3.68 3.94 1p0yB1 PRO 100 HD3 0.00 0.27 0.13 -0.04 3.65 4.02 1p0yB1 LYS 101 H -0.63 0.66 0.11 -0.55 8.42 8.01 1p0yB1 LYS 101 HA -3.96 -0.03 0.30 -0.75 4.32 -0.12 1p0yB1 LYS 101 HB2 -0.69 -0.02 0.11 -0.04 1.87 1.23 1p0yB1 LYS 101 HB3 -0.50 0.08 0.14 -0.04 1.79 1.46 1p0yB1 LYS 101 HG2 -0.49 -0.00 -0.15 -0.04 1.46 0.77 1p0yB1 LYS 101 HG3 -1.35 -0.07 0.02 -0.04 1.46 0.03 1p0yB1 LYS 101 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 1p0yB1 LYS 101 HD3 -0.20 0.06 -0.09 -0.04 1.68 1.41 1p0yB1 LYS 101 HE2 -0.04 -0.00 -0.09 -0.04 2.99 2.81 1p0yB1 LYS 101 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 1p0yB1 ARG 102 H -0.24 0.36 -0.37 -0.55 8.46 7.66 1p0yB1 ARG 102 HA -0.01 -0.05 0.40 -0.75 4.34 3.93 1p0yB1 ARG 102 HB2 0.08 0.09 0.21 -0.04 1.90 2.23 1p0yB1 ARG 102 HB3 -0.02 0.02 0.04 -0.04 1.80 1.80 1p0yB1 ARG 102 HG2 -0.02 0.01 0.06 -0.04 1.67 1.67 1p0yB1 ARG 102 HG3 -0.05 -0.07 0.08 -0.04 1.67 1.59 1p0yB1 ARG 102 HD2 -0.06 0.01 -0.07 -0.04 3.22 3.06 1p0yB1 ARG 102 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.09 1p0yB1 LEU 103 H -0.02 0.65 -0.55 -0.55 8.37 7.90 1p0yB1 LEU 103 HA 0.64 0.19 1.00 -0.75 4.35 5.43 1p0yB1 LEU 103 HB2 0.36 0.04 0.03 -0.04 1.64 2.02 1p0yB1 LEU 103 HB3 0.59 -0.10 0.14 -0.04 1.64 2.23 1p0yB1 LEU 103 HG 0.02 -0.03 -0.18 -0.04 1.64 1.41 1p0yB1 LEU 103 HD13 -0.21 -0.02 0.02 -0.04 0.93 0.68 1p0yB1 LEU 103 HD23 0.03 0.04 -0.07 -0.04 0.89 0.85 1p0yB1 TRP 104 H 0.28 0.50 0.05 -0.55 7.97 8.25 1p0yB1 TRP 104 HA -0.04 0.15 0.51 -0.75 4.62 4.49 1p0yB1 TRP 104 HB2 0.04 -0.02 -0.04 -0.04 3.23 3.17 1p0yB1 TRP 104 HB3 -0.04 -0.16 0.00 -0.04 3.23 2.99 1p0yB1 TRP 104 HD1 0.04 -0.07 -0.05 -0.04 7.22 7.10 1p0yB1 TRP 104 HE1 0.12 -0.04 -0.09 -0.04 10.20 10.15 1p0yB1 TRP 104 HE3 0.06 -0.02 -0.39 -0.04 7.59 7.20 1p0yB1 TRP 104 HZ2 0.17 -0.07 -0.33 -0.04 7.44 7.17 1p0yB1 TRP 104 HZ3 0.06 -0.12 -0.76 -0.04 7.13 6.27 1p0yB1 TRP 104 HH2 0.13 -0.12 0.17 -0.04 7.19 7.32 1p0yB1 ILE 105 H 0.03 0.26 0.06 -0.55 8.25 8.05 1p0yB1 ILE 105 HA -0.14 0.14 0.66 -0.75 4.18 4.09 1p0yB1 ILE 105 HB -0.25 -0.04 0.16 -0.04 1.89 1.71 1p0yB1 ILE 105 HG12 -0.93 0.02 -0.01 -0.04 1.49 0.54 1p0yB1 ILE 105 HG13 -1.42 0.17 -0.43 -0.04 1.21 -0.52 1p0yB1 ILE 105 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.85 1p0yB1 ILE 105 HD13 -1.16 -0.03 -0.08 -0.04 0.88 -0.43 1p0yB1 ASN 106 H 0.00 0.17 0.06 -0.55 8.53 8.22 1p0yB1 ASN 106 HA 0.01 0.28 0.78 -0.75 4.76 5.08 1p0yB1 ASN 106 HB2 0.08 0.13 0.29 -0.04 2.88 3.35 1p0yB1 ASN 106 HB3 0.10 -0.00 0.14 -0.04 2.79 2.99 1p0yB1 ASN 106 HD21 0.26 0.03 -0.03 -0.04 7.03 7.24 1p0yB1 ASN 106 HD22 0.22 0.08 0.01 -0.04 7.74 8.01 1p0yB1 PRO 107 HA -0.02 0.08 0.39 -0.51 4.44 4.37 1p0yB1 PRO 107 HB2 0.04 0.01 0.12 -0.04 2.28 2.41 1p0yB1 PRO 107 HB3 0.03 0.11 0.09 -0.04 2.02 2.21 1p0yB1 PRO 107 HG2 0.06 0.02 0.12 -0.04 2.03 2.19 1p0yB1 PRO 107 HG3 0.06 0.10 0.10 -0.04 2.03 2.24 1p0yB1 PRO 107 HD2 0.06 0.12 0.30 -0.04 3.68 4.12 1p0yB1 PRO 107 HD3 0.04 0.23 0.26 -0.04 3.65 4.15 1p0yB1 ASP 108 H 0.04 0.14 -0.19 -0.55 8.40 7.84 1p0yB1 ASP 108 HA 0.02 0.09 0.35 -0.75 4.63 4.33 1p0yB1 ASP 108 HB2 0.07 -0.03 0.01 -0.04 2.71 2.72 1p0yB1 ASP 108 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 1p0yB1 ALA 109 H -0.03 0.17 -0.31 -0.55 8.40 7.67 1p0yB1 ALA 109 HA -0.02 0.08 0.38 -0.75 4.34 4.03 1p0yB1 ALA 109 HB3 -0.09 0.03 0.03 -0.04 1.41 1.34 1p0yB1 VAL 110 H -0.28 0.32 -0.18 -0.55 8.24 7.55 1p0yB1 VAL 110 HA -0.56 0.03 0.36 -0.75 4.13 3.21 1p0yB1 VAL 110 HB 0.02 -0.02 -0.10 -0.04 2.12 1.98 1p0yB1 VAL 110 HG13 -0.39 0.01 -0.24 -0.04 0.97 0.31 1p0yB1 VAL 110 HG23 -0.03 0.10 -0.09 -0.04 0.95 0.89 1p0yB1 ALA 111 H -0.06 0.48 -0.22 -0.55 8.40 8.06 1p0yB1 ALA 111 HA 0.02 0.01 0.38 -0.75 4.34 4.00 1p0yB1 ALA 111 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1p0yB1 ALA 112 H -0.00 0.40 -0.20 -0.55 8.40 8.05 1p0yB1 ALA 112 HA 0.03 0.07 0.51 -0.75 4.34 4.19 1p0yB1 ALA 112 HB3 0.03 -0.01 0.13 -0.04 1.41 1.51 1p0yB1 SER 113 H 0.06 0.42 -0.77 -0.55 8.46 7.62 1p0yB1 SER 113 HA 0.12 0.20 0.95 -0.75 4.49 5.00 1p0yB1 SER 113 HB2 0.32 -0.11 0.15 -0.04 3.95 4.26 1p0yB1 SER 113 HB3 0.34 0.17 -0.00 -0.04 3.93 4.40 1p0yB1 GLU 114 H 0.08 0.18 0.16 -0.55 8.60 8.47 1p0yB1 GLU 114 HA 0.02 0.08 0.34 -0.75 4.29 3.98 1p0yB1 GLU 114 HB2 -0.03 0.02 0.08 -0.04 2.09 2.13 1p0yB1 GLU 114 HB3 -0.03 0.02 0.09 -0.04 1.99 2.04 1p0yB1 GLU 114 HG2 -0.02 0.04 0.07 -0.04 2.34 2.38 1p0yB1 GLU 114 HG3 0.01 0.01 0.09 -0.04 2.34 2.40 1p0yB1 ILE 115 H 0.09 0.07 -0.44 -0.55 8.25 7.43 1p0yB1 ILE 115 HA 0.04 0.17 0.85 -0.75 4.18 4.48 1p0yB1 ILE 115 HB 0.18 -0.02 0.01 -0.04 1.89 2.01 1p0yB1 ILE 115 HG12 0.22 -0.06 -0.07 -0.04 1.49 1.54 1p0yB1 ILE 115 HG13 0.20 0.08 -0.33 -0.04 1.21 1.12 1p0yB1 ILE 115 HG23 -0.23 0.01 -0.13 -0.04 0.93 0.54 1p0yB1 ILE 115 HD13 0.31 0.00 -0.18 -0.04 0.88 0.97 1p0yB1 GLY 116 H 0.08 0.67 -0.10 -0.55 8.43 8.53 1p0yB1 GLY 116 HA2 0.06 -0.06 0.20 -0.51 4.01 3.70 1p0yB1 GLY 116 HA3 0.04 0.39 0.48 -0.51 4.01 4.41 1p0yB1 ARG 117 H 0.04 0.18 -0.38 -0.55 8.46 7.75 1p0yB1 ARG 117 HA 0.03 0.05 0.37 -0.75 4.34 4.03 1p0yB1 ARG 117 HB2 0.04 -0.05 0.11 -0.04 1.90 1.95 1p0yB1 ARG 117 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 1p0yB1 ARG 117 HG2 0.03 0.03 -0.00 -0.04 1.67 1.69 1p0yB1 ARG 117 HG3 0.02 0.04 0.06 -0.04 1.67 1.75 1p0yB1 ARG 117 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1p0yB1 ARG 117 HD3 0.02 0.03 -0.01 -0.04 3.22 3.23 1p0yB1 VAL 118 H 0.06 0.14 -0.03 -0.55 8.24 7.86 1p0yB1 VAL 118 HA 0.04 0.04 0.36 -0.75 4.13 3.81 1p0yB1 VAL 118 HB 0.10 0.01 0.06 -0.04 2.12 2.25 1p0yB1 VAL 118 HG13 0.08 0.00 0.07 -0.04 0.97 1.09 1p0yB1 VAL 118 HG23 0.17 0.01 0.04 -0.04 0.95 1.11 1p0yB1 CYS 119 H 0.06 0.43 -0.60 -0.55 8.50 7.85 1p0yB1 CYS 119 HA 0.02 0.08 0.69 -0.75 4.58 4.63 1p0yB1 CYS 119 HB2 0.06 0.12 -0.09 -0.04 2.97 3.02 1p0yB1 CYS 119 HB3 0.04 -0.12 0.04 -0.04 2.97 2.88 1p0yB1 SER 120 H 0.03 0.58 -0.18 -0.55 8.46 8.34 1p0yB1 SER 120 HA 0.02 0.01 0.34 -0.75 4.49 4.10 1p0yB1 SER 120 HB2 0.01 -0.10 0.03 -0.04 3.95 3.85 1p0yB1 SER 120 HB3 0.02 0.07 0.21 -0.04 3.93 4.19 1p0yB1 GLU 121 H 0.00 0.12 -0.32 -0.55 8.60 7.85 1p0yB1 GLU 121 HA -0.00 0.20 0.85 -0.75 4.29 4.58 1p0yB1 GLU 121 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 1p0yB1 GLU 121 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 1p0yB1 GLU 121 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1p0yB1 GLU 121 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 1p0yB1 LEU 122 H -0.02 0.61 -0.21 -0.55 8.37 8.21 1p0yB1 LEU 122 HA -0.09 -0.00 0.57 -0.75 4.35 4.07 1p0yB1 LEU 122 HB2 -0.05 0.17 0.10 -0.04 1.64 1.82 1p0yB1 LEU 122 HB3 -0.14 -0.11 -0.04 -0.04 1.64 1.31 1p0yB1 LEU 122 HG -0.04 0.03 0.00 -0.04 1.64 1.59 1p0yB1 LEU 122 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.77 1p0yB1 LEU 122 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.68 1p0yB1 LYS 123 H -0.17 0.06 0.16 -0.55 8.42 7.91 1p0yB1 LYS 123 HA -0.01 0.17 0.41 -0.75 4.32 4.14 1p0yB1 LYS 123 HB2 -0.37 -0.06 0.14 -0.04 1.87 1.53 1p0yB1 LYS 123 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.66 1p0yB1 LYS 123 HG2 0.10 0.04 0.07 -0.04 1.46 1.63 1p0yB1 LYS 123 HG3 -0.00 0.08 0.09 -0.04 1.46 1.58 1p0yB1 LYS 123 HD2 0.43 -0.04 0.02 -0.04 1.69 2.06 1p0yB1 LYS 123 HD3 0.18 0.04 0.02 -0.04 1.68 1.88 1p0yB1 LYS 123 HE2 -0.03 0.05 0.05 -0.04 2.99 3.03 1p0yB1 LYS 123 HE3 -0.20 -0.08 0.04 -0.04 2.99 2.71 1p0yB1 PRO 124 HA 0.04 0.12 0.39 -0.51 4.44 4.48 1p0yB1 PRO 124 HB2 0.14 0.03 0.02 -0.04 2.28 2.43 1p0yB1 PRO 124 HB3 0.08 0.07 0.14 -0.04 2.02 2.28 1p0yB1 PRO 124 HG2 0.31 -0.10 0.09 -0.04 2.03 2.30 1p0yB1 PRO 124 HG3 0.14 0.09 0.08 -0.04 2.03 2.30 1p0yB1 PRO 124 HD2 0.12 0.07 0.22 -0.04 3.68 4.05 1p0yB1 PRO 124 HD3 0.07 0.22 0.20 -0.04 3.65 4.10 1p0yB1 TRP 125 H 0.46 0.14 -0.14 -0.55 7.97 7.88 1p0yB1 TRP 125 HA 0.05 0.09 0.38 -0.75 4.62 4.39 1p0yB1 TRP 125 HB2 0.11 0.06 -0.03 -0.04 3.23 3.32 1p0yB1 TRP 125 HB3 0.06 0.05 0.03 -0.04 3.23 3.32 1p0yB1 TRP 125 HD1 0.06 -0.02 -0.01 -0.04 7.22 7.21 1p0yB1 TRP 125 HE1 0.10 0.03 -0.02 -0.04 10.20 10.26 1p0yB1 TRP 125 HE3 0.25 -0.00 -0.22 -0.04 7.59 7.58 1p0yB1 TRP 125 HZ2 0.24 0.01 -0.04 -0.04 7.44 7.61 1p0yB1 TRP 125 HZ3 -0.09 0.01 -0.07 -0.04 7.13 6.94 1p0yB1 TRP 125 HH2 -0.18 0.02 -0.07 -0.04 7.19 6.92 1p0yB1 LEU 126 H -0.88 0.15 -0.27 -0.55 8.37 6.82 1p0yB1 LEU 126 HA -0.40 0.04 0.38 -0.75 4.35 3.63 1p0yB1 LEU 126 HB2 -0.48 0.14 0.05 -0.04 1.64 1.32 1p0yB1 LEU 126 HB3 -0.40 0.03 -0.00 -0.04 1.64 1.22 1p0yB1 LEU 126 HG -2.21 -0.09 0.00 -0.04 1.64 -0.70 1p0yB1 LEU 126 HD13 -0.51 -0.02 0.05 -0.04 0.93 0.41 1p0yB1 LEU 126 HD23 -1.00 0.01 -0.06 -0.04 0.89 -0.19 1p0yB1 SER 127 H -0.10 0.47 -0.34 -0.55 8.46 7.94 1p0yB1 SER 127 HA 0.04 0.04 0.34 -0.75 4.49 4.16 1p0yB1 SER 127 HB2 0.02 0.12 0.06 -0.04 3.95 4.12 1p0yB1 SER 127 HB3 0.04 -0.06 -0.09 -0.04 3.93 3.78 1p0yB1 VAL 128 H 0.09 0.45 -0.15 -0.55 8.24 8.08 1p0yB1 VAL 128 HA 0.17 0.01 0.32 -0.75 4.13 3.87 1p0yB1 VAL 128 HB 0.15 0.09 0.03 -0.04 2.12 2.35 1p0yB1 VAL 128 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 1p0yB1 VAL 128 HG23 0.06 0.06 -0.09 -0.04 0.95 0.94 1p0yB1 ILE 129 H 0.16 0.45 -0.41 -0.55 8.25 7.90 1p0yB1 ILE 129 HA 0.21 0.02 0.38 -0.75 4.18 4.03 1p0yB1 ILE 129 HB 0.15 0.16 0.15 -0.04 1.89 2.31 1p0yB1 ILE 129 HG12 0.32 -0.07 -0.19 -0.04 1.49 1.50 1p0yB1 ILE 129 HG13 0.35 0.20 -0.05 -0.04 1.21 1.68 1p0yB1 ILE 129 HG23 0.36 -0.01 -0.16 -0.04 0.93 1.07 1p0yB1 ILE 129 HD13 0.55 -0.03 -0.11 -0.04 0.88 1.25 1p0yB1 LEU 130 H 0.17 0.50 -0.11 -0.55 8.37 8.37 1p0yB1 LEU 130 HA 0.20 0.02 0.39 -0.75 4.35 4.21 1p0yB1 LEU 130 HB2 0.22 0.11 0.08 -0.04 1.64 2.01 1p0yB1 LEU 130 HB3 0.37 -0.01 -0.05 -0.04 1.64 1.90 1p0yB1 LEU 130 HG 0.08 0.11 0.04 -0.04 1.64 1.82 1p0yB1 LEU 130 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1p0yB1 LEU 130 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1p0yB1 PHE 131 H 0.33 0.52 -0.29 -0.55 8.34 8.35 1p0yB1 PHE 131 HA 0.14 0.00 0.34 -0.75 4.62 4.34 1p0yB1 PHE 131 HB2 0.11 0.06 0.03 -0.04 3.15 3.31 1p0yB1 PHE 131 HB3 0.10 0.08 0.06 -0.04 3.06 3.26 1p0yB1 PHE 131 HD2 0.07 0.01 -0.12 -0.04 7.28 7.20 1p0yB1 PHE 131 HE2 0.05 0.01 -0.06 -0.04 7.38 7.35 1p0yB1 PHE 131 HZ 0.40 0.03 -0.06 -0.04 7.32 7.65 1p0yB1 LEU 132 H 0.28 0.70 -0.15 -0.55 8.37 8.66 1p0yB1 LEU 132 HA 0.26 -0.01 0.39 -0.75 4.35 4.24 1p0yB1 LEU 132 HB2 0.21 0.07 0.21 -0.04 1.64 2.08 1p0yB1 LEU 132 HB3 0.28 -0.02 -0.02 -0.04 1.64 1.84 1p0yB1 LEU 132 HG 0.22 0.07 0.03 -0.04 1.64 1.92 1p0yB1 LEU 132 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1p0yB1 LEU 132 HD23 0.30 -0.01 -0.04 -0.04 0.89 1.10 1p0yB1 ILE 133 H 0.20 0.61 -0.08 -0.55 8.25 8.43 1p0yB1 ILE 133 HA 0.10 0.02 0.35 -0.75 4.18 3.89 1p0yB1 ILE 133 HB 0.07 0.06 0.09 -0.04 1.89 2.07 1p0yB1 ILE 133 HG12 0.21 0.03 0.01 -0.04 1.49 1.70 1p0yB1 ILE 133 HG13 0.20 0.32 0.14 -0.04 1.21 1.83 1p0yB1 ILE 133 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1p0yB1 ILE 133 HD13 -0.20 -0.06 -0.20 -0.04 0.88 0.37 1p0yB1 ARG 134 H 0.07 0.63 -0.25 -0.55 8.46 8.35 1p0yB1 ARG 134 HA -0.01 0.04 0.39 -0.75 4.34 4.00 1p0yB1 ARG 134 HB2 0.12 0.07 0.08 -0.04 1.90 2.12 1p0yB1 ARG 134 HB3 -0.09 0.01 0.12 -0.04 1.80 1.80 1p0yB1 ARG 134 HG2 -0.15 -0.08 -0.13 -0.04 1.67 1.27 1p0yB1 ARG 134 HG3 -0.16 0.06 0.05 -0.04 1.67 1.59 1p0yB1 ARG 134 HD2 -0.72 -0.00 -0.13 -0.04 3.22 2.33 1p0yB1 ARG 134 HD3 -0.16 -0.10 -0.08 -0.04 3.22 2.84 1p0yB1 GLU 135 H -0.20 0.68 -0.04 -0.55 8.60 8.49 1p0yB1 GLU 135 HA -0.06 -0.04 0.51 -0.75 4.29 3.94 1p0yB1 GLU 135 HB2 0.07 0.13 0.13 -0.04 2.09 2.38 1p0yB1 GLU 135 HB3 0.55 -0.14 0.01 -0.04 1.99 2.37 1p0yB1 GLU 135 HG2 -0.83 0.11 0.08 -0.04 2.34 1.66 1p0yB1 GLU 135 HG3 -0.59 -0.04 -0.01 -0.04 2.34 1.67 1p0yB1 ARG 136 H -0.42 0.61 -0.18 -0.55 8.46 7.92 1p0yB1 ARG 136 HA -1.03 -0.03 0.32 -0.75 4.34 2.85 1p0yB1 ARG 136 HB2 -0.61 0.08 0.10 -0.04 1.90 1.42 1p0yB1 ARG 136 HB3 -0.41 0.13 0.09 -0.04 1.80 1.57 1p0yB1 ARG 136 HG2 -0.49 -0.01 -0.09 -0.04 1.67 1.04 1p0yB1 ARG 136 HG3 -0.69 -0.02 0.01 -0.04 1.67 0.93 1p0yB1 ARG 136 HD2 -1.77 -0.03 -0.04 -0.04 3.22 1.34 1p0yB1 ARG 136 HD3 -0.70 -0.02 -0.04 -0.04 3.22 2.42 1p0yB1 SER 137 H -0.20 0.28 -0.48 -0.55 8.46 7.52 1p0yB1 SER 137 HA -0.14 0.06 0.53 -0.75 4.49 4.18 1p0yB1 SER 137 HB2 -0.09 0.14 0.10 -0.04 3.95 4.05 1p0yB1 SER 137 HB3 -0.09 -0.12 0.06 -0.04 3.93 3.74 1p0yB1 ARG 138 H -0.09 0.27 -0.08 -0.55 8.46 8.01 1p0yB1 ARG 138 HA -0.05 -0.01 0.56 -0.75 4.34 4.08 1p0yB1 ARG 138 HB2 -0.01 0.06 0.22 -0.04 1.90 2.13 1p0yB1 ARG 138 HB3 -0.03 -0.20 0.05 -0.04 1.80 1.58 1p0yB1 ARG 138 HG2 -0.06 -0.01 0.07 -0.04 1.67 1.63 1p0yB1 ARG 138 HG3 -0.07 0.37 0.14 -0.04 1.67 2.06 1p0yB1 ARG 138 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.13 1p0yB1 ARG 138 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.07 1p0yB1 GLU 139 H -0.04 0.12 0.25 -0.55 8.60 8.39 1p0yB1 GLU 139 HA -0.04 0.20 0.54 -0.75 4.29 4.23 1p0yB1 GLU 139 HB2 -0.03 0.06 0.15 -0.04 2.09 2.23 1p0yB1 GLU 139 HB3 -0.03 -0.06 0.14 -0.04 1.99 2.00 1p0yB1 GLU 139 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 1p0yB1 GLU 139 HG3 -0.03 -0.00 -0.08 -0.04 2.34 2.18 1p0yB1 ASP 140 H -0.03 0.01 -0.16 -0.55 8.40 7.67 1p0yB1 ASP 140 HA -0.05 0.24 0.81 -0.75 4.63 4.88 1p0yB1 ASP 140 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 1p0yB1 ASP 140 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.62 1p0yB1 SER 141 H -0.03 0.28 -0.48 -0.55 8.46 7.69 1p0yB1 SER 141 HA -0.01 -0.00 0.39 -0.75 4.49 4.12 1p0yB1 SER 141 HB2 0.09 0.10 0.15 -0.04 3.95 4.25 1p0yB1 SER 141 HB3 0.13 0.13 -0.05 -0.04 3.93 4.09 1p0yB1 VAL 142 H -0.28 0.13 0.19 -0.55 8.24 7.73 1p0yB1 VAL 142 HA -0.30 0.15 0.46 -0.75 4.13 3.69 1p0yB1 VAL 142 HB -1.82 0.00 0.09 -0.04 2.12 0.35 1p0yB1 VAL 142 HG13 -0.34 0.02 0.04 -0.04 0.97 0.65 1p0yB1 VAL 142 HG23 -0.26 0.01 0.13 -0.04 0.95 0.79 1p0yB1 TRP 143 H -0.58 0.10 -0.19 -0.55 7.97 6.75 1p0yB1 TRP 143 HA -0.41 0.13 0.58 -0.75 4.62 4.17 1p0yB1 TRP 143 HB2 -0.66 0.05 0.02 -0.04 3.23 2.60 1p0yB1 TRP 143 HB3 -0.23 0.02 0.07 -0.04 3.23 3.05 1p0yB1 TRP 143 HD1 0.30 0.03 -0.03 -0.04 7.22 7.48 1p0yB1 TRP 143 HE1 0.28 0.00 0.01 -0.04 10.20 10.46 1p0yB1 TRP 143 HE3 0.05 -0.08 -0.04 -0.04 7.59 7.49 1p0yB1 TRP 143 HZ2 0.27 -0.03 0.01 -0.04 7.44 7.65 1p0yB1 TRP 143 HZ3 0.20 0.18 0.18 -0.04 7.13 7.64 1p0yB1 TRP 143 HH2 0.17 0.05 -0.09 -0.04 7.19 7.28 1p0yB1 LYS 144 H -0.32 0.44 -0.88 -0.55 8.42 7.10 1p0yB1 LYS 144 HA 0.05 0.15 0.28 -0.75 4.32 4.05 1p0yB1 LYS 144 HB2 -0.25 0.27 0.00 -0.04 1.87 1.85 1p0yB1 LYS 144 HB3 -0.80 -0.10 0.05 -0.04 1.79 0.90 1p0yB1 LYS 144 HG2 -0.24 -0.07 -0.21 -0.04 1.46 0.89 1p0yB1 LYS 144 HG3 -0.11 0.06 0.02 -0.04 1.46 1.39 1p0yB1 LYS 144 HD2 -0.15 0.24 0.07 -0.04 1.69 1.81 1p0yB1 LYS 144 HD3 -0.34 -0.08 -0.01 -0.04 1.68 1.22 1p0yB1 LYS 144 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1p0yB1 LYS 144 HE3 -0.04 0.02 0.05 -0.04 2.99 2.97 1p0yB1 HIS 145 H -0.81 0.18 -0.15 -0.55 8.41 7.08 1p0yB1 HIS 145 HA 0.03 0.12 0.42 -0.75 4.63 4.44 1p0yB1 HIS 145 HB2 -0.30 0.02 -0.03 -0.04 3.26 2.92 1p0yB1 HIS 145 HB3 0.16 0.01 -0.07 -0.04 3.20 3.25 1p0yB1 HIS 145 HD2 -0.92 0.03 0.04 -0.04 6.97 6.08 1p0yB1 HIS 145 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 1p0yB1 TYR 146 H -0.07 0.05 -0.41 -0.55 8.29 7.31 1p0yB1 TYR 146 HA 0.14 0.09 0.42 -0.75 4.56 4.46 1p0yB1 TYR 146 HB2 0.36 -0.02 0.05 -0.04 3.06 3.40 1p0yB1 TYR 146 HB3 -0.05 0.01 0.11 -0.04 2.98 3.01 1p0yB1 TYR 146 HD2 -0.23 0.03 -0.06 -0.04 7.15 6.84 1p0yB1 TYR 146 HE2 -0.06 0.06 -0.12 -0.04 6.85 6.69 1p0yB1 PHE 147 H 0.04 0.77 -0.09 -0.55 8.34 8.51 1p0yB1 PHE 147 HA -0.05 0.01 0.42 -0.75 4.62 4.24 1p0yB1 PHE 147 HB2 0.06 0.19 0.11 -0.04 3.15 3.47 1p0yB1 PHE 147 HB3 0.03 -0.00 0.01 -0.04 3.06 3.06 1p0yB1 PHE 147 HD2 0.28 0.04 -0.17 -0.04 7.28 7.39 1p0yB1 PHE 147 HE2 0.37 -0.09 -0.14 -0.04 7.38 7.49 1p0yB1 PHE 147 HZ 0.06 -0.05 -0.04 -0.04 7.32 7.25 1p0yB1 GLY 148 H 0.11 0.26 -0.41 -0.55 8.43 7.85 1p0yB1 GLY 148 HA2 0.05 0.03 0.33 -0.51 4.01 3.92 1p0yB1 GLY 148 HA3 0.08 -0.01 0.28 -0.51 4.01 3.85 1p0yB1 ILE 149 H -0.07 0.30 -0.73 -0.55 8.25 7.20 1p0yB1 ILE 149 HA -0.03 0.05 0.70 -0.75 4.18 4.14 1p0yB1 ILE 149 HB -0.38 0.17 0.07 -0.04 1.89 1.70 1p0yB1 ILE 149 HG12 0.00 0.20 -0.14 -0.04 1.49 1.51 1p0yB1 ILE 149 HG13 -0.24 -0.10 -0.05 -0.04 1.21 0.78 1p0yB1 ILE 149 HG23 -0.22 -0.04 -0.07 -0.04 0.93 0.56 1p0yB1 ILE 149 HD13 0.03 -0.01 -0.33 -0.04 0.88 0.53 1p0yB1 LEU 150 H -0.06 0.25 -0.16 -0.55 8.37 7.85 1p0yB1 LEU 150 HA -0.04 0.06 0.40 -0.75 4.35 4.02 1p0yB1 LEU 150 HB2 0.28 0.11 0.13 -0.04 1.64 2.12 1p0yB1 LEU 150 HB3 0.27 0.04 -0.08 -0.04 1.64 1.83 1p0yB1 LEU 150 HG -0.55 0.19 -0.00 -0.04 1.64 1.24 1p0yB1 LEU 150 HD13 0.26 -0.04 -0.07 -0.04 0.93 1.04 1p0yB1 LEU 150 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 1p0yB1 PRO 151 HA 0.06 -0.02 0.47 -0.51 4.44 4.45 1p0yB1 PRO 151 HB2 0.07 0.04 0.10 -0.04 2.28 2.45 1p0yB1 PRO 151 HB3 0.05 -0.00 0.19 -0.04 2.02 2.21 1p0yB1 PRO 151 HG2 0.06 0.04 0.13 -0.04 2.03 2.21 1p0yB1 PRO 151 HG3 0.04 0.02 0.15 -0.04 2.03 2.20 1p0yB1 PRO 151 HD2 0.05 0.06 0.17 -0.04 3.68 3.92 1p0yB1 PRO 151 HD3 0.01 0.20 0.24 -0.04 3.65 4.06 1p0yB1 GLN 152 H 0.07 0.08 0.20 -0.55 8.47 8.27 1p0yB1 GLN 152 HA 0.27 0.14 0.40 -0.75 4.36 4.41 1p0yB1 GLN 152 HB2 0.01 -0.07 0.10 -0.04 2.15 2.15 1p0yB1 GLN 152 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1p0yB1 GLN 152 HG2 -0.13 0.06 0.03 -0.04 2.40 2.33 1p0yB1 GLN 152 HG3 -0.02 0.06 0.06 -0.04 2.39 2.46 1p0yB1 GLN 152 HE21 -0.08 -0.06 -0.00 -0.04 6.97 6.79 1p0yB1 GLN 152 HE22 -0.10 0.08 -0.00 -0.04 7.69 7.63 1p0yB1 GLU 153 H 0.04 0.14 -0.40 -0.55 8.60 7.83 1p0yB1 GLU 153 HA -0.41 0.12 0.52 -0.75 4.29 3.77 1p0yB1 GLU 153 HB2 -0.18 0.09 -0.45 -0.04 2.09 1.52 1p0yB1 GLU 153 HB3 -0.11 -0.07 -0.15 -0.04 1.99 1.61 1p0yB1 GLU 153 HG2 -0.34 0.18 0.09 -0.04 2.34 2.23 1p0yB1 GLU 153 HG3 -1.34 0.01 0.09 -0.04 2.34 1.05 1p0yB1 THR 154 H -0.35 0.21 0.17 -0.55 8.28 7.75 1p0yB1 THR 154 HA 0.09 0.24 0.83 -0.75 4.39 4.81 1p0yB1 THR 154 HB 0.18 -0.11 0.20 -0.04 4.32 4.56 1p0yB1 THR 154 HG23 0.11 0.07 -0.23 -0.04 1.22 1.13 1p0yB1 ASP 155 H 0.21 0.18 0.17 -0.55 8.40 8.41 1p0yB1 ASP 155 HA 0.34 0.15 0.69 -0.75 4.63 5.06 1p0yB1 ASP 155 HB2 0.24 0.17 0.25 -0.04 2.71 3.33 1p0yB1 ASP 155 HB3 0.35 -0.04 0.14 -0.04 2.70 3.11 1p0yB1 SER 156 H 0.32 -0.01 -0.62 -0.55 8.46 7.60 1p0yB1 SER 156 HA -0.03 0.47 0.35 -0.75 4.49 4.52 1p0yB1 SER 156 HB2 -0.03 0.20 -0.21 -0.04 3.95 3.87 1p0yB1 SER 156 HB3 0.11 -0.10 -0.04 -0.04 3.93 3.86 1p0yB1 THR 157 H -0.44 0.29 0.05 -0.55 8.28 7.63 1p0yB1 THR 157 HA -1.93 0.04 0.23 -0.75 4.39 1.97 1p0yB1 THR 157 HB -0.73 -0.02 0.03 -0.04 4.32 3.56 1p0yB1 THR 157 HG23 -1.39 0.01 -0.06 -0.04 1.22 -0.26 1p0yB1 ILE 158 H -0.34 0.14 -0.61 -0.55 8.25 6.89 1p0yB1 ILE 158 HA -0.36 0.09 0.38 -0.75 4.18 3.54 1p0yB1 ILE 158 HB -0.63 -0.02 0.05 -0.04 1.89 1.25 1p0yB1 ILE 158 HG12 -0.55 -0.02 -0.11 -0.04 1.49 0.77 1p0yB1 ILE 158 HG13 -1.65 0.05 -0.33 -0.04 1.21 -0.76 1p0yB1 ILE 158 HG23 -0.20 0.01 -0.04 -0.04 0.93 0.65 1p0yB1 ILE 158 HD13 -0.29 0.00 -0.08 -0.04 0.88 0.47 1p0yB1 TYR 159 H 0.03 0.47 -0.38 -0.55 8.29 7.85 1p0yB1 TYR 159 HA 0.03 0.19 0.84 -0.75 4.56 4.86 1p0yB1 TYR 159 HB2 0.20 0.15 0.00 -0.04 3.06 3.37 1p0yB1 TYR 159 HB3 0.13 -0.06 0.08 -0.04 2.98 3.09 1p0yB1 TYR 159 HD2 0.11 0.05 -0.05 -0.04 7.15 7.21 1p0yB1 TYR 159 HE2 0.15 -0.00 -0.16 -0.04 6.85 6.80 1p0yB1 TRP 160 H 0.34 0.19 -0.28 -0.55 7.97 7.68 1p0yB1 TRP 160 HA 0.05 -0.05 0.37 -0.75 4.62 4.24 1p0yB1 TRP 160 HB2 -0.01 0.19 0.05 -0.04 3.23 3.41 1p0yB1 TRP 160 HB3 0.01 -0.08 -0.13 -0.04 3.23 2.99 1p0yB1 TRP 160 HD1 0.08 0.01 -0.24 -0.04 7.22 7.03 1p0yB1 TRP 160 HE1 0.05 0.35 -0.27 -0.04 10.20 10.30 1p0yB1 TRP 160 HE3 0.01 -0.03 -0.46 -0.04 7.59 7.07 1p0yB1 TRP 160 HZ2 0.03 0.06 -0.01 -0.04 7.44 7.47 1p0yB1 TRP 160 HZ3 0.02 0.01 -0.09 -0.04 7.13 7.03 1p0yB1 TRP 160 HH2 0.03 -0.09 -0.03 -0.04 7.19 7.05 1p0yB1 SER 161 H 0.08 0.02 0.17 -0.55 8.46 8.18 1p0yB1 SER 161 HA 0.09 0.21 0.47 -0.75 4.49 4.51 1p0yB1 SER 161 HB2 0.03 -0.01 0.15 -0.04 3.95 4.08 1p0yB1 SER 161 HB3 0.03 0.16 0.15 -0.04 3.93 4.22 1p0yB1 GLU 162 H 0.05 0.20 0.14 -0.55 8.60 8.45 1p0yB1 GLU 162 HA 0.06 0.14 0.31 -0.75 4.29 4.04 1p0yB1 GLU 162 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1p0yB1 GLU 162 HB3 0.02 -0.02 0.06 -0.04 1.99 2.02 1p0yB1 GLU 162 HG2 0.02 0.04 -0.00 -0.04 2.34 2.35 1p0yB1 GLU 162 HG3 0.02 0.00 -0.09 -0.04 2.34 2.23 1p0yB1 GLU 163 H 0.02 0.05 -0.23 -0.55 8.60 7.90 1p0yB1 GLU 163 HA 0.00 0.13 0.41 -0.75 4.29 4.08 1p0yB1 GLU 163 HB2 -0.02 -0.06 0.04 -0.04 2.09 2.00 1p0yB1 GLU 163 HB3 -0.02 0.07 -0.00 -0.04 1.99 2.01 1p0yB1 GLU 163 HG2 -0.01 0.07 0.01 -0.04 2.34 2.38 1p0yB1 GLU 163 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1p0yB1 GLU 164 H -0.01 0.01 -0.21 -0.55 8.60 7.85 1p0yB1 GLU 164 HA -0.11 0.04 0.32 -0.75 4.29 3.79 1p0yB1 GLU 164 HB2 -0.02 0.05 0.09 -0.04 2.09 2.18 1p0yB1 GLU 164 HB3 -0.58 0.04 -0.04 -0.04 1.99 1.37 1p0yB1 GLU 164 HG2 -0.33 0.00 0.00 -0.04 2.34 1.97 1p0yB1 GLU 164 HG3 -0.13 -0.05 0.03 -0.04 2.34 2.15 1p0yB1 LEU 165 H 0.18 0.60 -0.32 -0.55 8.37 8.28 1p0yB1 LEU 165 HA 0.45 0.02 0.34 -0.75 4.35 4.41 1p0yB1 LEU 165 HB2 0.10 0.09 0.00 -0.04 1.64 1.80 1p0yB1 LEU 165 HB3 0.09 -0.05 -0.08 -0.04 1.64 1.55 1p0yB1 LEU 165 HG 0.25 0.10 -0.28 -0.04 1.64 1.67 1p0yB1 LEU 165 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 1p0yB1 LEU 165 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1p0yB1 GLN 166 H 0.07 0.42 -0.34 -0.55 8.47 8.07 1p0yB1 GLN 166 HA 0.00 -0.01 0.32 -0.75 4.36 3.92 1p0yB1 GLN 166 HB2 -0.01 0.34 0.18 -0.04 2.15 2.62 1p0yB1 GLN 166 HB3 -0.07 -0.06 0.03 -0.04 2.02 1.88 1p0yB1 GLN 166 HG2 -0.02 -0.06 0.06 -0.04 2.40 2.34 1p0yB1 GLN 166 HG3 0.01 0.32 0.16 -0.04 2.39 2.83 1p0yB1 GLN 166 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1p0yB1 GLN 166 HE22 0.00 -0.01 -0.22 -0.04 7.69 7.43 1p0yB1 GLU 167 H 0.11 0.37 -0.59 -0.55 8.60 7.95 1p0yB1 GLU 167 HA 0.16 0.05 0.42 -0.75 4.29 4.18 1p0yB1 GLU 167 HB2 0.06 0.03 0.10 -0.04 2.09 2.24 1p0yB1 GLU 167 HB3 0.19 0.02 -0.00 -0.04 1.99 2.16 1p0yB1 GLU 167 HG2 0.06 -0.07 0.05 -0.04 2.34 2.34 1p0yB1 GLU 167 HG3 0.16 -0.02 0.09 -0.04 2.34 2.53 1p0yB1 LEU 168 H 0.17 0.77 -0.44 -0.55 8.37 8.32 1p0yB1 LEU 168 HA 0.18 0.12 0.77 -0.75 4.35 4.67 1p0yB1 LEU 168 HB2 0.12 0.26 0.12 -0.04 1.64 2.10 1p0yB1 LEU 168 HB3 0.04 -0.23 0.16 -0.04 1.64 1.57 1p0yB1 LEU 168 HG 0.44 0.05 -0.11 -0.04 1.64 1.97 1p0yB1 LEU 168 HD13 -0.30 -0.03 -0.09 -0.04 0.93 0.47 1p0yB1 LEU 168 HD23 0.13 0.00 0.02 -0.04 0.89 1.00 1p0yB1 GLN 169 H 0.10 0.42 -0.32 -0.55 8.47 8.12 1p0yB1 GLN 169 HA -0.01 -0.06 0.44 -0.75 4.36 3.97 1p0yB1 GLN 169 HB2 -0.08 0.15 0.23 -0.04 2.15 2.40 1p0yB1 GLN 169 HB3 0.02 -0.05 0.18 -0.04 2.02 2.13 1p0yB1 GLN 169 HG2 -0.03 0.14 -0.21 -0.04 2.40 2.26 1p0yB1 GLN 169 HG3 -0.05 -0.08 0.06 -0.04 2.39 2.28 1p0yB1 GLN 169 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1p0yB1 GLN 169 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 1p0yB1 GLY 170 H -0.08 0.09 0.20 -0.55 8.43 8.09 1p0yB1 GLY 170 HA2 -0.19 -0.01 0.35 -0.51 4.01 3.64 1p0yB1 GLY 170 HA3 -0.39 0.25 0.30 -0.51 4.01 3.66 1p0yB1 SER 171 H -0.09 0.41 -0.38 -0.55 8.46 7.86 1p0yB1 SER 171 HA 0.12 0.15 0.54 -0.75 4.49 4.54 1p0yB1 SER 171 HB2 0.15 -0.15 0.11 -0.04 3.95 4.02 1p0yB1 SER 171 HB3 0.20 0.14 -0.00 -0.04 3.93 4.23 1p0yB1 GLN 172 H 0.07 0.17 0.22 -0.55 8.47 8.37 1p0yB1 GLN 172 HA -0.09 0.18 0.57 -0.75 4.36 4.26 1p0yB1 GLN 172 HB2 -0.59 0.11 0.18 -0.04 2.15 1.80 1p0yB1 GLN 172 HB3 -0.38 -0.04 0.19 -0.04 2.02 1.76 1p0yB1 GLN 172 HG2 -0.27 -0.04 -0.12 -0.04 2.40 1.93 1p0yB1 GLN 172 HG3 -0.22 0.03 0.09 -0.04 2.39 2.25 1p0yB1 GLN 172 HE21 -0.18 0.82 0.23 -0.04 6.97 7.79 1p0yB1 GLN 172 HE22 -0.16 -0.05 0.07 -0.04 7.69 7.51 1p0yB1 LEU 173 H -0.07 0.10 0.02 -0.55 8.37 7.87 1p0yB1 LEU 173 HA -0.15 0.07 0.36 -0.75 4.35 3.87 1p0yB1 LEU 173 HB2 -0.10 -0.00 0.13 -0.04 1.64 1.62 1p0yB1 LEU 173 HB3 -0.07 0.01 0.06 -0.04 1.64 1.59 1p0yB1 LEU 173 HG -0.24 0.02 -0.27 -0.04 1.64 1.11 1p0yB1 LEU 173 HD13 -0.21 -0.01 0.09 -0.04 0.93 0.77 1p0yB1 LEU 173 HD23 -0.18 0.01 -0.03 -0.04 0.89 0.65 1p0yB1 LEU 174 H -0.07 0.12 -0.50 -0.55 8.37 7.38 1p0yB1 LEU 174 HA -0.12 0.06 0.40 -0.75 4.35 3.94 1p0yB1 LEU 174 HB2 -0.03 0.10 0.07 -0.04 1.64 1.74 1p0yB1 LEU 174 HB3 -0.05 0.12 0.07 -0.04 1.64 1.75 1p0yB1 LEU 174 HG -0.04 -0.02 -0.23 -0.04 1.64 1.31 1p0yB1 LEU 174 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1p0yB1 LEU 174 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.60 1p0yB1 LYS 175 H -0.08 0.32 -0.15 -0.55 8.42 7.96 1p0yB1 LYS 175 HA -0.06 0.02 0.37 -0.75 4.32 3.90 1p0yB1 LYS 175 HB2 -0.08 0.09 0.17 -0.04 1.87 2.02 1p0yB1 LYS 175 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 1p0yB1 LYS 175 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.37 1p0yB1 LYS 175 HG3 -0.05 0.22 0.11 -0.04 1.46 1.70 1p0yB1 LYS 175 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.63 1p0yB1 LYS 175 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1p0yB1 LYS 175 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1p0yB1 LYS 175 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1p0yB1 THR 176 H -0.12 0.61 -0.18 -0.55 8.28 8.04 1p0yB1 THR 176 HA -0.12 0.03 0.38 -0.75 4.39 3.92 1p0yB1 THR 176 HB -0.16 0.07 0.12 -0.04 4.32 4.31 1p0yB1 THR 176 HG23 -0.16 -0.01 -0.15 -0.04 1.22 0.86 1p0yB1 THR 177 H -0.16 0.68 -0.04 -0.55 8.28 8.22 1p0yB1 THR 177 HA -0.16 -0.00 0.31 -0.75 4.39 3.78 1p0yB1 THR 177 HB -0.25 -0.04 -0.09 -0.04 4.32 3.90 1p0yB1 THR 177 HG23 -0.28 0.17 0.06 -0.04 1.22 1.14 1p0yB1 VAL 178 H -0.10 0.61 -0.23 -0.55 8.24 7.96 1p0yB1 VAL 178 HA -0.07 0.03 0.41 -0.75 4.13 3.74 1p0yB1 VAL 178 HB -0.05 0.09 0.14 -0.04 2.12 2.26 1p0yB1 VAL 178 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1p0yB1 VAL 178 HG23 -0.05 0.09 0.01 -0.04 0.95 0.96 1p0yB1 SER 179 H -0.07 0.61 -0.06 -0.55 8.46 8.39 1p0yB1 SER 179 HA -0.02 -0.03 0.39 -0.75 4.49 4.07 1p0yB1 SER 179 HB2 -0.05 0.01 0.14 -0.04 3.95 4.01 1p0yB1 SER 179 HB3 -0.09 0.15 0.23 -0.04 3.93 4.19 1p0yB1 VAL 180 H -0.09 0.74 -0.15 -0.55 8.24 8.19 1p0yB1 VAL 180 HA -0.04 -0.02 0.43 -0.75 4.13 3.74 1p0yB1 VAL 180 HB -0.11 0.07 0.09 -0.04 2.12 2.13 1p0yB1 VAL 180 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 1p0yB1 VAL 180 HG23 -0.12 0.01 -0.03 -0.04 0.95 0.77 1p0yB1 LYS 181 H -0.09 0.74 -0.08 -0.55 8.42 8.44 1p0yB1 LYS 181 HA 0.01 -0.02 0.40 -0.75 4.32 3.96 1p0yB1 LYS 181 HB2 -0.08 0.10 0.24 -0.04 1.87 2.09 1p0yB1 LYS 181 HB3 -0.05 -0.08 0.03 -0.04 1.79 1.64 1p0yB1 LYS 181 HG2 -0.53 -0.06 0.07 -0.04 1.46 0.90 1p0yB1 LYS 181 HG3 -0.23 0.16 0.09 -0.04 1.46 1.44 1p0yB1 LYS 181 HD2 -0.28 0.02 0.01 -0.04 1.69 1.40 1p0yB1 LYS 181 HD3 -0.16 -0.05 -0.07 -0.04 1.68 1.36 1p0yB1 LYS 181 HE2 -0.16 -0.08 -0.01 -0.04 2.99 2.70 1p0yB1 LYS 181 HE3 -0.56 0.08 0.04 -0.04 2.99 2.50 1p0yB1 GLU 182 H 0.01 0.73 -0.09 -0.55 8.60 8.71 1p0yB1 GLU 182 HA 0.05 -0.03 0.39 -0.75 4.29 3.94 1p0yB1 GLU 182 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1p0yB1 GLU 182 HB3 0.03 0.12 0.15 -0.04 1.99 2.26 1p0yB1 GLU 182 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.16 1p0yB1 GLU 182 HG3 0.02 -0.06 0.03 -0.04 2.34 2.29 1p0yB1 TYR 183 H 0.12 0.62 -0.08 -0.55 8.29 8.40 1p0yB1 TYR 183 HA -0.02 -0.03 0.39 -0.75 4.56 4.15 1p0yB1 TYR 183 HB2 -0.04 0.06 0.14 -0.04 3.06 3.17 1p0yB1 TYR 183 HB3 -0.08 0.09 0.16 -0.04 2.98 3.12 1p0yB1 TYR 183 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.06 1p0yB1 TYR 183 HE2 0.23 -0.01 -0.03 -0.04 6.85 7.00 1p0yB1 VAL 184 H -0.00 0.71 -0.12 -0.55 8.24 8.28 1p0yB1 VAL 184 HA -0.08 -0.02 0.39 -0.75 4.13 3.66 1p0yB1 VAL 184 HB 0.04 0.13 0.10 -0.04 2.12 2.35 1p0yB1 VAL 184 HG13 -0.23 -0.03 -0.12 -0.04 0.97 0.54 1p0yB1 VAL 184 HG23 -0.73 0.07 0.01 -0.04 0.95 0.26 1p0yB1 LYS 185 H -0.05 0.63 -0.18 -0.55 8.42 8.27 1p0yB1 LYS 185 HA -0.35 -0.03 0.44 -0.75 4.32 3.62 1p0yB1 LYS 185 HB2 0.06 0.03 0.12 -0.04 1.87 2.05 1p0yB1 LYS 185 HB3 -0.02 0.19 0.24 -0.04 1.79 2.17 1p0yB1 LYS 185 HG2 -0.08 -0.03 -0.26 -0.04 1.46 1.05 1p0yB1 LYS 185 HG3 -0.07 -0.08 0.04 -0.04 1.46 1.31 1p0yB1 LYS 185 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.71 1p0yB1 LYS 185 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1p0yB1 LYS 185 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1p0yB1 LYS 185 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1p0yB1 ASN 186 H -0.15 0.64 0.01 -0.55 8.53 8.48 1p0yB1 ASN 186 HA -0.14 0.02 0.51 -0.75 4.76 4.39 1p0yB1 ASN 186 HB2 -0.16 0.08 0.14 -0.04 2.88 2.89 1p0yB1 ASN 186 HB3 -0.11 -0.03 0.04 -0.04 2.79 2.65 1p0yB1 ASN 186 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.88 1p0yB1 ASN 186 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1p0yB1 GLU 187 H -0.37 0.68 -0.04 -0.55 8.60 8.31 1p0yB1 GLU 187 HA -0.30 0.01 0.39 -0.75 4.29 3.64 1p0yB1 GLU 187 HB2 -0.36 0.14 0.15 -0.04 2.09 1.98 1p0yB1 GLU 187 HB3 -0.42 -0.08 0.03 -0.04 1.99 1.48 1p0yB1 GLU 187 HG2 -1.05 0.10 0.09 -0.04 2.34 1.43 1p0yB1 GLU 187 HG3 -0.61 -0.05 -0.00 -0.04 2.34 1.64 1p0yB1 CYS 188 H -0.42 0.37 -0.56 -0.55 8.50 7.34 1p0yB1 CYS 188 HA -0.65 0.07 0.74 -0.75 4.58 4.00 1p0yB1 CYS 188 HB2 -0.82 0.15 0.18 -0.04 2.97 2.44 1p0yB1 CYS 188 HB3 -2.63 -0.07 0.00 -0.04 2.97 0.24 1p0yB1 LEU 189 H -0.32 0.62 0.11 -0.55 8.37 8.23 1p0yB1 LEU 189 HA -0.14 0.03 0.52 -0.75 4.35 4.01 1p0yB1 LEU 189 HB2 -0.13 0.07 0.18 -0.04 1.64 1.71 1p0yB1 LEU 189 HB3 -0.09 -0.04 0.11 -0.04 1.64 1.59 1p0yB1 LEU 189 HG -0.17 0.40 0.16 -0.04 1.64 1.99 1p0yB1 LEU 189 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.80 1p0yB1 LEU 189 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 1p0yB1 LYS 190 H -0.23 0.41 -0.42 -0.55 8.42 7.63 1p0yB1 LYS 190 HA -0.11 0.05 0.49 -0.75 4.32 4.00 1p0yB1 LYS 190 HB2 -0.15 0.13 0.09 -0.04 1.87 1.89 1p0yB1 LYS 190 HB3 -0.19 0.17 0.06 -0.04 1.79 1.78 1p0yB1 LYS 190 HG2 -0.11 -0.02 -0.07 -0.04 1.46 1.22 1p0yB1 LYS 190 HG3 -0.09 -0.03 0.04 -0.04 1.46 1.35 1p0yB1 LYS 190 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.51 1p0yB1 LYS 190 HD3 -0.12 0.00 -0.01 -0.04 1.68 1.51 1p0yB1 LYS 190 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1p0yB1 LYS 190 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.87 1p0yB1 LEU 191 H -0.26 0.23 -0.27 -0.55 8.37 7.52 1p0yB1 LEU 191 HA -0.14 0.06 0.48 -0.75 4.35 4.00 1p0yB1 LEU 191 HB2 -0.23 0.16 0.18 -0.04 1.64 1.70 1p0yB1 LEU 191 HB3 -0.13 -0.06 0.05 -0.04 1.64 1.46 1p0yB1 LEU 191 HG -0.33 0.42 0.27 -0.04 1.64 1.96 1p0yB1 LEU 191 HD13 -0.20 -0.03 0.02 -0.04 0.93 0.68 1p0yB1 LEU 191 HD23 -0.21 -0.04 0.01 -0.04 0.89 0.61 1p0yB1 GLU 192 H -0.13 0.50 -0.24 -0.55 8.60 8.18 1p0yB1 GLU 192 HA -0.05 -0.02 0.46 -0.75 4.29 3.92 1p0yB1 GLU 192 HB2 0.09 0.04 0.14 -0.04 2.09 2.33 1p0yB1 GLU 192 HB3 -0.04 0.17 0.17 -0.04 1.99 2.25 1p0yB1 GLU 192 HG2 -0.02 -0.01 -0.14 -0.04 2.34 2.13 1p0yB1 GLU 192 HG3 0.01 -0.02 0.10 -0.04 2.34 2.38 1p0yB1 GLN 193 H -0.08 0.29 -0.37 -0.55 8.47 7.77 1p0yB1 GLN 193 HA -0.04 0.12 0.77 -0.75 4.36 4.45 1p0yB1 GLN 193 HB2 -0.05 0.06 0.12 -0.04 2.15 2.24 1p0yB1 GLN 193 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.96 1p0yB1 GLN 193 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.30 1p0yB1 GLN 193 HG3 -0.04 0.09 0.03 -0.04 2.39 2.42 1p0yB1 GLN 193 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.87 1p0yB1 GLN 193 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.63 1p0yB1 GLU 194 H -0.07 0.36 -0.05 -0.55 8.60 8.29 1p0yB1 GLU 194 HA -0.03 0.16 0.79 -0.75 4.29 4.45 1p0yB1 GLU 194 HB2 -0.07 0.06 0.13 -0.04 2.09 2.17 1p0yB1 GLU 194 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 1p0yB1 GLU 194 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 1p0yB1 GLU 194 HG3 -0.05 -0.05 -0.04 -0.04 2.34 2.16 1p0yB1 ILE 195 H -0.09 0.40 -0.01 -0.55 8.25 8.01 1p0yB1 ILE 195 HA -0.00 0.25 1.06 -0.75 4.18 4.74 1p0yB1 ILE 195 HB -0.12 0.01 0.10 -0.04 1.89 1.84 1p0yB1 ILE 195 HG12 -0.01 0.00 -0.09 -0.04 1.49 1.35 1p0yB1 ILE 195 HG13 -0.00 0.13 -0.14 -0.04 1.21 1.16 1p0yB1 ILE 195 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.73 1p0yB1 ILE 195 HD13 -0.07 -0.11 -0.14 -0.04 0.88 0.52 1p0yB1 ILE 196 H -0.21 0.43 0.16 -0.55 8.25 8.08 1p0yB1 ILE 196 HA -0.85 0.06 0.35 -0.75 4.18 2.99 1p0yB1 ILE 196 HB -0.17 0.03 0.27 -0.04 1.89 1.98 1p0yB1 ILE 196 HG12 -0.89 0.00 -0.07 -0.04 1.49 0.50 1p0yB1 ILE 196 HG13 -0.29 0.07 -0.13 -0.04 1.21 0.83 1p0yB1 ILE 196 HG23 -0.30 0.00 -0.11 -0.04 0.93 0.49 1p0yB1 ILE 196 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1p0yB1 LEU 197 H -0.08 0.68 0.13 -0.55 8.37 8.56 1p0yB1 LEU 197 HA -0.00 0.05 0.39 -0.75 4.35 4.04 1p0yB1 LEU 197 HB2 -0.02 0.09 0.18 -0.04 1.64 1.85 1p0yB1 LEU 197 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 1p0yB1 LEU 197 HG -0.03 0.19 0.15 -0.04 1.64 1.90 1p0yB1 LEU 197 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 1p0yB1 LEU 197 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1p0yB1 PRO 198 HA 0.01 0.01 0.39 -0.51 4.44 4.34 1p0yB1 PRO 198 HB2 0.02 0.10 -0.18 -0.04 2.28 2.18 1p0yB1 PRO 198 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1p0yB1 PRO 198 HG2 -0.01 0.08 -0.21 -0.04 2.03 1.85 1p0yB1 PRO 198 HG3 -0.01 -0.01 0.02 -0.04 2.03 2.00 1p0yB1 PRO 198 HD2 -0.03 -0.09 -0.90 -0.04 3.68 2.62 1p0yB1 PRO 198 HD3 -0.03 0.12 -0.13 -0.04 3.65 3.57 1p0yB1 ASN 199 H 0.08 0.41 -0.78 -0.55 8.53 7.69 1p0yB1 ASN 199 HA 0.07 0.11 0.90 -0.75 4.76 5.09 1p0yB1 ASN 199 HB2 0.29 0.29 0.16 -0.04 2.88 3.57 1p0yB1 ASN 199 HB3 0.14 -0.22 0.23 -0.04 2.79 2.90 1p0yB1 ASN 199 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 1p0yB1 ASN 199 HD22 0.06 -0.06 0.05 -0.04 7.74 7.74 1p0yB1 LYS 200 H 0.06 0.36 -0.21 -0.55 8.42 8.07 1p0yB1 LYS 200 HA 0.10 0.23 0.29 -0.75 4.32 4.19 1p0yB1 LYS 200 HB2 0.03 -0.01 0.03 -0.04 1.87 1.89 1p0yB1 LYS 200 HB3 0.04 0.07 0.14 -0.04 1.79 2.00 1p0yB1 LYS 200 HG2 0.04 -0.08 -0.00 -0.04 1.46 1.37 1p0yB1 LYS 200 HG3 0.02 -0.05 -0.13 -0.04 1.46 1.27 1p0yB1 LYS 200 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1p0yB1 LYS 200 HD3 0.02 0.11 0.04 -0.04 1.68 1.80 1p0yB1 LYS 200 HE2 0.02 0.05 0.01 -0.04 2.99 3.02 1p0yB1 LYS 200 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1p0yB1 ARG 201 H 0.05 -0.05 -0.82 -0.55 8.46 7.09 1p0yB1 ARG 201 HA 0.01 0.06 0.39 -0.75 4.34 4.05 1p0yB1 ARG 201 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 1p0yB1 ARG 201 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 1p0yB1 ARG 201 HG2 -0.03 0.03 -0.32 -0.04 1.67 1.32 1p0yB1 ARG 201 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1p0yB1 ARG 201 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1p0yB1 ARG 201 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1p0yB1 LEU 202 H -0.00 0.22 0.05 -0.55 8.37 8.09 1p0yB1 LEU 202 HA -0.17 -0.01 0.42 -0.75 4.35 3.83 1p0yB1 LEU 202 HB2 -0.33 0.12 0.09 -0.04 1.64 1.48 1p0yB1 LEU 202 HB3 -0.57 -0.08 -0.03 -0.04 1.64 0.91 1p0yB1 LEU 202 HG -0.10 -0.04 0.01 -0.04 1.64 1.47 1p0yB1 LEU 202 HD13 0.01 -0.03 0.09 -0.04 0.93 0.97 1p0yB1 LEU 202 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1p0yB1 PHE 203 H 0.16 0.37 -0.31 -0.55 8.34 8.00 1p0yB1 PHE 203 HA -0.02 0.12 0.81 -0.75 4.62 4.77 1p0yB1 PHE 203 HB2 -0.01 0.07 0.05 -0.04 3.15 3.22 1p0yB1 PHE 203 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.95 1p0yB1 PHE 203 HD2 -0.00 0.14 -0.06 -0.04 7.28 7.31 1p0yB1 PHE 203 HE2 0.03 0.02 -0.12 -0.04 7.38 7.26 1p0yB1 PHE 203 HZ 0.05 -0.06 -0.15 -0.04 7.32 7.12 1p0yB1 PRO 204 HA 0.02 0.15 0.42 -0.51 4.44 4.52 1p0yB1 PRO 204 HB2 -0.01 -0.22 0.19 -0.04 2.28 2.19 1p0yB1 PRO 204 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1p0yB1 PRO 204 HG2 -0.04 -0.07 0.07 -0.04 2.03 1.96 1p0yB1 PRO 204 HG3 -0.02 0.17 0.05 -0.04 2.03 2.18 1p0yB1 PRO 204 HD2 -0.03 -0.01 0.14 -0.04 3.68 3.75 1p0yB1 PRO 204 HD3 -0.07 0.46 -0.47 -0.04 3.65 3.53 1p0yB1 ASP 205 H -0.01 0.04 0.03 -0.55 8.40 7.91 1p0yB1 ASP 205 HA -0.01 0.02 0.38 -0.75 4.63 4.26 1p0yB1 ASP 205 HB2 -0.04 0.03 -0.01 -0.04 2.71 2.65 1p0yB1 ASP 205 HB3 -0.04 -0.01 0.10 -0.04 2.70 2.71 1p0yB1 PRO 206 HA -0.02 0.14 0.44 -0.51 4.44 4.49 1p0yB1 PRO 206 HB2 -0.04 -0.07 -0.05 -0.04 2.28 2.09 1p0yB1 PRO 206 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.02 1p0yB1 PRO 206 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 1p0yB1 PRO 206 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 1p0yB1 PRO 206 HD2 -0.03 0.04 0.18 -0.04 3.68 3.83 1p0yB1 PRO 206 HD3 -0.02 0.13 0.22 -0.04 3.65 3.94 1p0yB1 VAL 207 H -0.06 0.19 0.10 -0.55 8.24 7.91 1p0yB1 VAL 207 HA -0.18 0.18 0.93 -0.75 4.13 4.30 1p0yB1 VAL 207 HB -0.20 -0.05 0.11 -0.04 2.12 1.93 1p0yB1 VAL 207 HG13 -0.84 0.00 -0.12 -0.04 0.97 -0.04 1p0yB1 VAL 207 HG23 -0.13 0.05 -0.21 -0.04 0.95 0.62 1p0yB1 THR 208 H -0.14 0.17 0.08 -0.55 8.28 7.84 1p0yB1 THR 208 HA -0.00 0.26 0.80 -0.75 4.39 4.70 1p0yB1 THR 208 HB 0.02 -0.10 0.17 -0.04 4.32 4.37 1p0yB1 THR 208 HG23 -0.02 0.05 -0.07 -0.04 1.22 1.14 1p0yB1 LEU 209 H 0.07 0.22 0.18 -0.55 8.37 8.30 1p0yB1 LEU 209 HA 0.22 0.12 0.45 -0.75 4.35 4.38 1p0yB1 LEU 209 HB2 0.12 -0.01 0.16 -0.04 1.64 1.87 1p0yB1 LEU 209 HB3 0.05 0.05 0.02 -0.04 1.64 1.72 1p0yB1 LEU 209 HG 0.05 0.01 0.10 -0.04 1.64 1.76 1p0yB1 LEU 209 HD13 0.08 0.02 0.03 -0.04 0.93 1.02 1p0yB1 LEU 209 HD23 -0.14 0.02 0.06 -0.04 0.89 0.79 1p0yB1 ASP 210 H 0.11 0.10 -0.14 -0.55 8.40 7.93 1p0yB1 ASP 210 HA 0.34 0.11 0.35 -0.75 4.63 4.67 1p0yB1 ASP 210 HB2 0.07 -0.03 0.00 -0.04 2.71 2.72 1p0yB1 ASP 210 HB3 0.13 0.11 0.01 -0.04 2.70 2.91 1p0yB1 ASP 211 H 0.00 0.13 -0.62 -0.55 8.40 7.36 1p0yB1 ASP 211 HA 0.05 0.16 0.52 -0.75 4.63 4.60 1p0yB1 ASP 211 HB2 -0.28 0.17 0.14 -0.04 2.71 2.70 1p0yB1 ASP 211 HB3 -0.20 0.05 -0.00 -0.04 2.70 2.51 1p0yB1 PHE 212 H -0.02 0.31 -0.06 -0.55 8.34 8.01 1p0yB1 PHE 212 HA 0.11 0.06 0.44 -0.75 4.62 4.48 1p0yB1 PHE 212 HB2 -0.26 0.04 0.24 -0.04 3.15 3.14 1p0yB1 PHE 212 HB3 -0.18 -0.01 -0.03 -0.04 3.06 2.79 1p0yB1 PHE 212 HD2 -0.07 -0.07 -0.11 -0.04 7.28 6.99 1p0yB1 PHE 212 HE2 -0.09 0.02 -0.13 -0.04 7.38 7.14 1p0yB1 PHE 212 HZ -0.13 0.00 -0.06 -0.04 7.32 7.09 1p0yB1 PHE 213 H 0.15 0.73 0.09 -0.55 8.34 8.76 1p0yB1 PHE 213 HA 0.28 -0.03 0.30 -0.75 4.62 4.41 1p0yB1 PHE 213 HB2 0.27 0.04 0.02 -0.04 3.15 3.44 1p0yB1 PHE 213 HB3 0.20 0.03 -0.05 -0.04 3.06 3.19 1p0yB1 PHE 213 HD2 0.09 -0.04 -0.08 -0.04 7.28 7.21 1p0yB1 PHE 213 HE2 -0.07 -0.02 -0.00 -0.04 7.38 7.24 1p0yB1 PHE 213 HZ -0.05 0.09 0.03 -0.04 7.32 7.35 1p0yB1 TRP 214 H 0.55 0.21 -0.88 -0.55 7.97 7.30 1p0yB1 TRP 214 HA 0.32 0.08 0.44 -0.75 4.62 4.71 1p0yB1 TRP 214 HB2 0.12 0.12 0.17 -0.04 3.23 3.60 1p0yB1 TRP 214 HB3 0.10 0.14 0.17 -0.04 3.23 3.60 1p0yB1 TRP 214 HD1 0.02 0.28 0.04 -0.04 7.22 7.51 1p0yB1 TRP 214 HE1 0.02 0.19 -0.14 -0.04 10.20 10.24 1p0yB1 TRP 214 HE3 0.03 0.07 -0.03 -0.04 7.59 7.61 1p0yB1 TRP 214 HZ2 0.12 0.06 -0.07 -0.04 7.44 7.50 1p0yB1 TRP 214 HZ3 -0.08 -0.04 -0.31 -0.04 7.13 6.66 1p0yB1 TRP 214 HH2 0.02 -0.01 -0.07 -0.04 7.19 7.09 1p0yB1 ALA 215 H 0.43 0.49 -0.00 -0.55 8.40 8.77 1p0yB1 ALA 215 HA -0.51 0.03 0.44 -0.75 4.34 3.55 1p0yB1 ALA 215 HB3 0.25 0.01 0.17 -0.04 1.41 1.80 1p0yB1 PHE 216 H 0.38 0.72 -0.04 -0.55 8.34 8.85 1p0yB1 PHE 216 HA 0.13 -0.02 0.31 -0.75 4.62 4.28 1p0yB1 PHE 216 HB2 0.25 -0.03 -0.02 -0.04 3.15 3.30 1p0yB1 PHE 216 HB3 0.25 0.05 -0.02 -0.04 3.06 3.31 1p0yB1 PHE 216 HD2 0.12 0.01 -0.12 -0.04 7.28 7.25 1p0yB1 PHE 216 HE2 -0.40 -0.02 -0.08 -0.04 7.38 6.84 1p0yB1 PHE 216 HZ -0.27 -0.02 -0.06 -0.04 7.32 6.93 1p0yB1 GLY 217 H 0.16 0.40 -0.63 -0.55 8.43 7.81 1p0yB1 GLY 217 HA2 -0.14 0.03 0.50 -0.51 4.01 3.88 1p0yB1 GLY 217 HA3 0.19 0.08 0.27 -0.51 4.01 4.04 1p0yB1 ILE 218 H -0.35 0.71 0.05 -0.55 8.25 8.11 1p0yB1 ILE 218 HA -0.21 0.05 0.37 -0.75 4.18 3.64 1p0yB1 ILE 218 HB -0.70 0.00 0.18 -0.04 1.89 1.34 1p0yB1 ILE 218 HG12 -1.34 0.20 0.02 -0.04 1.49 0.33 1p0yB1 ILE 218 HG13 -1.52 -0.05 -0.07 -0.04 1.21 -0.46 1p0yB1 ILE 218 HG23 -0.20 -0.02 -0.19 -0.04 0.93 0.48 1p0yB1 ILE 218 HD13 -0.12 0.04 -0.06 -0.04 0.88 0.70 1p0yB1 LEU 219 H -0.21 0.74 -0.12 -0.55 8.37 8.24 1p0yB1 LEU 219 HA -0.10 -0.04 0.33 -0.75 4.35 3.78 1p0yB1 LEU 219 HB2 -0.03 0.05 0.03 -0.04 1.64 1.65 1p0yB1 LEU 219 HB3 -0.15 0.06 0.06 -0.04 1.64 1.58 1p0yB1 LEU 219 HG -0.06 0.01 -0.21 -0.04 1.64 1.34 1p0yB1 LEU 219 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1p0yB1 LEU 219 HD23 0.20 -0.04 -0.07 -0.04 0.89 0.93 1p0yB1 ARG 220 H -0.38 0.44 -0.25 -0.55 8.46 7.72 1p0yB1 ARG 220 HA -0.30 0.02 0.48 -0.75 4.34 3.79 1p0yB1 ARG 220 HB2 -0.76 -0.12 0.10 -0.04 1.90 1.08 1p0yB1 ARG 220 HB3 -0.61 0.16 0.19 -0.04 1.80 1.51 1p0yB1 ARG 220 HG2 -0.45 0.12 -0.08 -0.04 1.67 1.22 1p0yB1 ARG 220 HG3 -0.40 -0.06 0.08 -0.04 1.67 1.25 1p0yB1 ARG 220 HD2 -0.55 0.03 -0.05 -0.04 3.22 2.61 1p0yB1 ARG 220 HD3 -0.32 -0.08 -0.10 -0.04 3.22 2.68 1p0yB1 SER 221 H -0.18 0.46 -0.17 -0.55 8.46 8.02 1p0yB1 SER 221 HA -0.14 0.12 0.79 -0.75 4.49 4.50 1p0yB1 SER 221 HB2 0.19 -0.21 0.22 -0.04 3.95 4.11 1p0yB1 SER 221 HB3 -0.05 0.14 0.23 -0.04 3.93 4.21 1p0yB1 ARG 222 H -0.11 0.26 -0.11 -0.55 8.46 7.95 1p0yB1 ARG 222 HA -0.14 0.25 1.09 -0.75 4.34 4.79 1p0yB1 ARG 222 HB2 -0.05 0.07 0.09 -0.04 1.90 1.97 1p0yB1 ARG 222 HB3 -0.01 -0.12 -0.03 -0.04 1.80 1.59 1p0yB1 ARG 222 HG2 0.01 0.08 -0.10 -0.04 1.67 1.62 1p0yB1 ARG 222 HG3 -0.03 -0.02 -0.09 -0.04 1.67 1.49 1p0yB1 ARG 222 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.05 1p0yB1 ARG 222 HD3 0.07 -0.08 -0.08 -0.04 3.22 3.08 1p0yB1 ALA 223 H -0.14 0.28 0.10 -0.55 8.40 8.10 1p0yB1 ALA 223 HA -0.09 -0.02 0.38 -0.75 4.34 3.85 1p0yB1 ALA 223 HB3 -0.08 -0.04 0.00 -0.04 1.41 1.25 1p0yB1 PHE 224 H 0.07 0.72 0.35 -0.55 8.34 8.93 1p0yB1 PHE 224 HA -0.05 0.19 0.84 -0.75 4.62 4.84 1p0yB1 PHE 224 HB2 -0.36 -0.04 0.02 -0.04 3.15 2.73 1p0yB1 PHE 224 HB3 0.07 -0.01 -0.11 -0.04 3.06 2.97 1p0yB1 PHE 224 HD2 -0.09 -0.03 -0.01 -0.04 7.28 7.11 1p0yB1 PHE 224 HE2 -0.04 -0.07 -0.13 -0.04 7.38 7.10 1p0yB1 PHE 224 HZ 0.03 0.13 -0.51 -0.04 7.32 6.93 1p0yB1 SER 225 H 0.14 0.12 0.04 -0.55 8.46 8.21 1p0yB1 SER 225 HA 0.05 0.15 0.50 -0.75 4.49 4.44 1p0yB1 SER 225 HB2 0.07 -0.35 0.26 -0.04 3.95 3.89 1p0yB1 SER 225 HB3 0.04 -0.01 0.10 -0.04 3.93 4.03 1p0yB1 ARG 226 H 0.10 0.08 0.11 -0.55 8.46 8.19 1p0yB1 ARG 226 HA 0.06 -0.03 0.41 -0.75 4.34 4.02 1p0yB1 ARG 226 HB2 0.04 0.01 0.15 -0.04 1.90 2.06 1p0yB1 ARG 226 HB3 0.11 -0.03 0.17 -0.04 1.80 2.01 1p0yB1 ARG 226 HG2 0.13 -0.01 0.02 -0.04 1.67 1.76 1p0yB1 ARG 226 HG3 0.01 0.04 -0.08 -0.04 1.67 1.59 1p0yB1 ARG 226 HD2 0.15 -0.01 0.05 -0.04 3.22 3.37 1p0yB1 ARG 226 HD3 -0.13 -0.04 0.12 -0.04 3.22 3.14 1p0yB1 LEU 227 H 0.06 0.16 0.17 -0.55 8.37 8.20 1p0yB1 LEU 227 HA 0.07 0.06 0.37 -0.75 4.35 4.09 1p0yB1 LEU 227 HB2 0.09 0.08 -0.23 -0.04 1.64 1.54 1p0yB1 LEU 227 HB3 0.10 -0.35 0.12 -0.04 1.64 1.48 1p0yB1 LEU 227 HG 0.16 0.39 -0.36 -0.04 1.64 1.79 1p0yB1 LEU 227 HD13 0.05 -0.06 -0.17 -0.04 0.93 0.71 1p0yB1 LEU 227 HD23 0.25 -0.04 0.00 -0.04 0.89 1.06 1p0yB1 ARG 228 H 0.08 0.23 0.08 -0.55 8.46 8.30 1p0yB1 ARG 228 HA 0.04 0.16 0.92 -0.75 4.34 4.70 1p0yB1 ARG 228 HB2 0.05 -0.01 0.16 -0.04 1.90 2.06 1p0yB1 ARG 228 HB3 0.03 0.03 0.04 -0.04 1.80 1.86 1p0yB1 ARG 228 HG2 0.02 0.08 -0.04 -0.04 1.67 1.69 1p0yB1 ARG 228 HG3 0.03 -0.05 -0.12 -0.04 1.67 1.49 1p0yB1 ARG 228 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 1p0yB1 ARG 228 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1p0yB1 ASN 229 H 0.04 0.20 0.10 -0.55 8.53 8.32 1p0yB1 ASN 229 HA 0.04 0.04 0.30 -0.75 4.76 4.38 1p0yB1 ASN 229 HB2 0.06 0.17 -0.16 -0.04 2.88 2.91 1p0yB1 ASN 229 HB3 0.05 -0.00 0.23 -0.04 2.79 3.03 1p0yB1 ASN 229 HD21 0.03 0.02 -0.03 -0.04 7.03 7.00 1p0yB1 ASN 229 HD22 0.04 0.00 -0.16 -0.04 7.74 7.58 1p0yB1 GLU 230 H 0.06 0.16 -0.38 -0.55 8.60 7.89 1p0yB1 GLU 230 HA 0.06 0.12 0.65 -0.75 4.29 4.37 1p0yB1 GLU 230 HB2 0.09 0.01 -0.22 -0.04 2.09 1.93 1p0yB1 GLU 230 HB3 0.08 -0.09 -0.02 -0.04 1.99 1.92 1p0yB1 GLU 230 HG2 0.10 0.05 -0.06 -0.04 2.34 2.39 1p0yB1 GLU 230 HG3 0.10 0.21 -0.70 -0.04 2.34 1.91 1p0yB1 ASN 231 H 0.05 -0.11 0.17 -0.55 8.53 8.10 1p0yB1 ASN 231 HA 0.04 0.15 0.62 -0.75 4.76 4.82 1p0yB1 ASN 231 HB2 0.02 0.02 0.06 -0.04 2.88 2.94 1p0yB1 ASN 231 HB3 0.03 0.05 -0.19 -0.04 2.79 2.64 1p0yB1 ASN 231 HD21 0.07 -0.04 -0.08 -0.04 7.03 6.94 1p0yB1 ASN 231 HD22 0.03 0.03 -0.10 -0.04 7.74 7.66 1p0yB1 LEU 232 H 0.05 -0.14 0.12 -0.55 8.37 7.85 1p0yB1 LEU 232 HA 0.01 0.31 0.89 -0.75 4.35 4.80 1p0yB1 LEU 232 HB2 0.06 -0.12 0.14 -0.04 1.64 1.68 1p0yB1 LEU 232 HB3 0.05 0.03 0.03 -0.04 1.64 1.70 1p0yB1 LEU 232 HG 0.05 -0.03 -0.31 -0.04 1.64 1.30 1p0yB1 LEU 232 HD13 0.16 -0.02 -0.12 -0.04 0.93 0.90 1p0yB1 LEU 232 HD23 -0.01 0.07 -0.03 -0.04 0.89 0.89 1p0yB1 VAL 233 H -0.03 0.52 0.09 -0.55 8.24 8.27 1p0yB1 VAL 233 HA -0.05 0.13 0.90 -0.75 4.13 4.35 1p0yB1 VAL 233 HB -0.29 0.09 0.01 -0.04 2.12 1.88 1p0yB1 VAL 233 HG13 -0.66 -0.02 -0.25 -0.04 0.97 0.00 1p0yB1 VAL 233 HG23 -0.01 -0.03 -0.29 -0.04 0.95 0.57 1p0yB1 VAL 234 H -0.08 0.46 0.15 -0.55 8.24 8.22 1p0yB1 VAL 234 HA -0.05 0.13 0.70 -0.75 4.13 4.15 1p0yB1 VAL 234 HB -0.11 0.08 0.23 -0.04 2.12 2.28 1p0yB1 VAL 234 HG13 -0.06 0.01 -0.21 -0.04 0.97 0.66 1p0yB1 VAL 234 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.82 1p0yB1 VAL 235 H -0.01 0.26 -0.00 -0.55 8.24 7.94 1p0yB1 VAL 235 HA -0.15 0.31 0.90 -0.75 4.13 4.44 1p0yB1 VAL 235 HB -0.42 -0.03 0.07 -0.04 2.12 1.69 1p0yB1 VAL 235 HG13 -0.32 -0.03 -0.14 -0.04 0.97 0.44 1p0yB1 VAL 235 HG23 -1.36 0.04 -0.33 -0.04 0.95 -0.75 1p0yB1 PRO 236 HA -0.18 0.08 0.27 -0.51 4.44 4.09 1p0yB1 PRO 236 HB2 0.31 -0.06 0.05 -0.04 2.28 2.54 1p0yB1 PRO 236 HB3 0.60 0.02 -0.00 -0.04 2.02 2.60 1p0yB1 PRO 236 HG2 0.58 0.14 0.08 -0.04 2.03 2.79 1p0yB1 PRO 236 HG3 -0.37 -0.01 0.03 -0.04 2.03 1.63 1p0yB1 PRO 236 HD2 0.19 0.07 0.07 -0.04 3.68 3.97 1p0yB1 PRO 236 HD3 -0.14 0.26 0.05 -0.04 3.65 3.78 1p0yB1 MET 237 H 0.20 0.05 -0.12 -0.55 8.47 8.05 1p0yB1 MET 237 HA 0.54 0.27 0.85 -0.75 4.52 5.43 1p0yB1 MET 237 HB2 0.09 0.01 -0.06 -0.04 2.15 2.14 1p0yB1 MET 237 HB3 0.08 -0.03 -0.04 -0.04 2.03 2.00 1p0yB1 MET 237 HG2 0.25 -0.00 -0.18 -0.04 2.63 2.65 1p0yB1 MET 237 HG3 0.19 0.01 -0.07 -0.04 2.56 2.66 1p0yB1 MET 237 HE3 -0.04 -0.01 -0.16 -0.04 2.10 1.85 1p0yB1 ALA 238 H 0.13 0.03 -0.11 -0.55 8.40 7.90 1p0yB1 ALA 238 HA 0.19 0.08 0.33 -0.75 4.34 4.18 1p0yB1 ALA 238 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1p0yB1 ASP 239 H 0.29 0.48 -0.19 -0.55 8.40 8.42 1p0yB1 ASP 239 HA 0.20 0.12 0.34 -0.75 4.63 4.54 1p0yB1 ASP 239 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 1p0yB1 ASP 239 HB3 0.19 -0.11 0.01 -0.04 2.70 2.75 1p0yB1 LEU 240 H 0.25 0.24 -0.95 -0.55 8.37 7.37 1p0yB1 LEU 240 HA 0.14 0.09 0.39 -0.75 4.35 4.21 1p0yB1 LEU 240 HB2 0.27 0.28 -0.04 -0.04 1.64 2.11 1p0yB1 LEU 240 HB3 0.18 -0.15 -0.20 -0.04 1.64 1.44 1p0yB1 LEU 240 HG 0.25 0.08 -0.07 -0.04 1.64 1.87 1p0yB1 LEU 240 HD13 0.46 -0.03 -0.08 -0.04 0.93 1.24 1p0yB1 LEU 240 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1p0yB1 ILE 241 H 0.21 0.48 -0.24 -0.55 8.25 8.14 1p0yB1 ILE 241 HA 0.09 -0.08 0.52 -0.75 4.18 3.96 1p0yB1 ILE 241 HB 0.22 0.08 0.06 -0.04 1.89 2.20 1p0yB1 ILE 241 HG12 0.17 0.02 -0.00 -0.04 1.49 1.64 1p0yB1 ILE 241 HG13 0.15 -0.06 -0.07 -0.04 1.21 1.19 1p0yB1 ILE 241 HG23 0.12 0.03 -0.22 -0.04 0.93 0.82 1p0yB1 ILE 241 HD13 0.07 -0.03 -0.10 -0.04 0.88 0.78 1p0yB1 ASN 242 H 0.05 0.09 0.26 -0.55 8.53 8.38 1p0yB1 ASN 242 HA 0.21 0.26 0.82 -0.75 4.76 5.30 1p0yB1 ASN 242 HB2 0.12 -0.06 0.08 -0.04 2.88 2.97 1p0yB1 ASN 242 HB3 0.07 -0.07 0.14 -0.04 2.79 2.89 1p0yB1 ASN 242 HD21 0.09 0.17 0.00 -0.04 7.03 7.25 1p0yB1 ASN 242 HD22 0.13 -0.05 0.02 -0.04 7.74 7.80 1p0yB1 HIS 243 H -0.36 0.13 0.16 -0.55 8.41 7.80 1p0yB1 HIS 243 HA -0.42 0.34 0.76 -0.75 4.63 4.56 1p0yB1 HIS 243 HB2 -2.29 0.05 0.03 -0.04 3.26 1.02 1p0yB1 HIS 243 HB3 -0.95 0.01 0.09 -0.04 3.20 2.30 1p0yB1 HIS 243 HD2 -0.39 -0.02 -0.32 -0.04 6.97 6.20 1p0yB1 HIS 243 HE1 0.02 0.03 -0.08 -0.04 7.75 7.67 1p0yB1 SER 244 H -0.98 0.47 0.25 -0.55 8.46 7.65 1p0yB1 SER 244 HA -0.62 0.12 0.66 -0.75 4.49 3.89 1p0yB1 SER 244 HB2 -1.66 0.17 -0.12 -0.04 3.95 2.31 1p0yB1 SER 244 HB3 -0.44 0.03 -0.01 -0.04 3.93 3.47 1p0yB1 ALA 245 H -0.26 0.21 0.09 -0.55 8.40 7.90 1p0yB1 ALA 245 HA -0.10 0.13 0.34 -0.75 4.34 3.94 1p0yB1 ALA 245 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1p0yB1 GLY 246 H -0.25 -0.09 -0.95 -0.55 8.43 6.60 1p0yB1 GLY 246 HA2 -0.07 0.08 0.40 -0.51 4.01 3.91 1p0yB1 GLY 246 HA3 -0.11 0.00 0.16 -0.51 4.01 3.56 1p0yB1 VAL 247 H -0.17 0.62 -0.19 -0.55 8.24 7.95 1p0yB1 VAL 247 HA -0.01 0.08 0.68 -0.75 4.13 4.12 1p0yB1 VAL 247 HB -0.08 0.02 -0.13 -0.04 2.12 1.89 1p0yB1 VAL 247 HG13 0.07 -0.03 -0.05 -0.04 0.97 0.92 1p0yB1 VAL 247 HG23 -0.02 -0.01 -0.30 -0.04 0.95 0.58 1p0yB1 THR 248 H 0.01 0.18 0.13 -0.55 8.28 8.05 1p0yB1 THR 248 HA 0.02 0.20 0.72 -0.75 4.39 4.57 1p0yB1 THR 248 HB 0.01 -0.01 0.12 -0.04 4.32 4.39 1p0yB1 THR 248 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.16 1p0yB1 THR 249 H 0.04 0.12 -0.05 -0.55 8.28 7.84 1p0yB1 THR 249 HA 0.03 0.20 0.91 -0.75 4.39 4.78 1p0yB1 THR 249 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 1p0yB1 THR 249 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 1p0yB1 GLU 250 H 0.03 0.17 0.08 -0.55 8.60 8.34 1p0yB1 GLU 250 HA 0.17 0.26 0.88 -0.75 4.29 4.84 1p0yB1 GLU 250 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 1p0yB1 GLU 250 HB3 0.04 0.05 0.21 -0.04 1.99 2.24 1p0yB1 GLU 250 HG2 0.16 0.12 -0.20 -0.04 2.34 2.38 1p0yB1 GLU 250 HG3 0.08 0.00 -0.18 -0.04 2.34 2.20 1p0yB1 ASP 251 H 0.02 0.13 -0.30 -0.55 8.40 7.69 1p0yB1 ASP 251 HA -0.13 0.15 0.78 -0.75 4.63 4.68 1p0yB1 ASP 251 HB2 -0.03 0.06 0.04 -0.04 2.71 2.74 1p0yB1 ASP 251 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.65 1p0yB1 HIS 252 H -0.43 0.08 0.13 -0.55 8.41 7.64 1p0yB1 HIS 252 HA 0.06 0.19 0.78 -0.75 4.63 4.91 1p0yB1 HIS 252 HB2 0.10 0.09 0.12 -0.04 3.26 3.53 1p0yB1 HIS 252 HB3 0.09 -0.00 -0.10 -0.04 3.20 3.14 1p0yB1 HIS 252 HD2 0.11 -0.08 -0.10 -0.04 6.97 6.86 1p0yB1 HIS 252 HE1 0.26 -0.01 -0.02 -0.04 7.75 7.93 1p0yB1 ALA 253 H -0.19 0.01 0.23 -0.55 8.40 7.91 1p0yB1 ALA 253 HA -0.25 0.47 1.18 -0.75 4.34 4.99 1p0yB1 ALA 253 HB3 -0.25 0.00 -0.03 -0.04 1.41 1.09 1p0yB1 TYR 254 H -0.57 0.78 0.37 -0.55 8.29 8.32 1p0yB1 TYR 254 HA -0.18 0.05 0.57 -0.75 4.56 4.25 1p0yB1 TYR 254 HB2 -0.10 -0.03 0.11 -0.04 3.06 3.00 1p0yB1 TYR 254 HB3 -0.12 0.04 -0.20 -0.04 2.98 2.66 1p0yB1 TYR 254 HD2 -0.09 0.09 -0.28 -0.04 7.15 6.82 1p0yB1 TYR 254 HE2 -0.05 0.01 -0.21 -0.04 6.85 6.56 1p0yB1 GLU 255 H 0.04 0.11 0.19 -0.55 8.60 8.39 1p0yB1 GLU 255 HA -0.14 0.52 1.17 -0.75 4.29 5.10 1p0yB1 GLU 255 HB2 0.01 -0.10 -0.01 -0.04 2.09 1.95 1p0yB1 GLU 255 HB3 0.10 0.00 -0.01 -0.04 1.99 2.05 1p0yB1 GLU 255 HG2 0.09 0.09 -0.13 -0.04 2.34 2.35 1p0yB1 GLU 255 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 1p0yB1 VAL 256 H -0.00 0.35 0.19 -0.55 8.24 8.22 1p0yB1 VAL 256 HA 0.02 0.15 0.86 -0.75 4.13 4.41 1p0yB1 VAL 256 HB 0.01 -0.08 0.29 -0.04 2.12 2.30 1p0yB1 VAL 256 HG13 0.01 0.02 -0.00 -0.04 0.97 0.96 1p0yB1 VAL 256 HG23 0.05 0.03 -0.13 -0.04 0.95 0.86 1p0yB1 LYS 257 H -0.16 0.16 -0.12 -0.55 8.42 7.75 1p0yB1 LYS 257 HA -1.14 0.19 0.56 -0.75 4.32 3.18 1p0yB1 LYS 257 HB2 -0.29 -0.02 0.12 -0.04 1.87 1.64 1p0yB1 LYS 257 HB3 -0.79 -0.09 0.21 -0.04 1.79 1.08 1p0yB1 LYS 257 HG2 -0.38 0.05 -0.06 -0.04 1.46 1.02 1p0yB1 LYS 257 HG3 -0.17 -0.01 -0.11 -0.04 1.46 1.13 1p0yB1 LYS 257 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.63 1p0yB1 LYS 257 HD3 -0.11 -0.00 0.02 -0.04 1.68 1.54 1p0yB1 LYS 257 HE2 0.01 0.06 0.01 -0.04 2.99 3.01 1p0yB1 LYS 257 HE3 -0.15 -0.05 0.03 -0.04 2.99 2.78 1p0yB1 GLY 258 H -0.47 0.17 0.12 -0.55 8.43 7.71 1p0yB1 GLY 258 HA2 0.08 0.12 0.45 -0.51 4.01 4.15 1p0yB1 GLY 258 HA3 0.04 0.11 0.32 -0.51 4.01 3.97 1p0yB1 ALA 259 H -0.11 0.04 -0.25 -0.55 8.40 7.54 1p0yB1 ALA 259 HA -0.03 0.10 0.38 -0.75 4.34 4.03 1p0yB1 ALA 259 HB3 -0.05 0.01 0.02 -0.04 1.41 1.36 1p0yB1 ALA 260 H -0.06 0.22 -0.64 -0.55 8.40 7.37 1p0yB1 ALA 260 HA -0.03 0.14 0.56 -0.75 4.34 4.26 1p0yB1 ALA 260 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.37 1p0yB1 GLY 261 H -0.04 0.72 -0.44 -0.55 8.43 8.12 1p0yB1 GLY 261 HA2 -0.05 0.03 0.30 -0.51 4.01 3.78 1p0yB1 GLY 261 HA3 -0.07 0.02 0.35 -0.51 4.01 3.80 1p0yB1 LEU 262 H -0.00 0.04 -0.12 -0.55 8.37 7.73 1p0yB1 LEU 262 HA -0.27 0.20 0.77 -0.75 4.35 4.29 1p0yB1 LEU 262 HB2 0.15 -0.02 -0.23 -0.04 1.64 1.50 1p0yB1 LEU 262 HB3 -0.05 -0.01 -0.10 -0.04 1.64 1.43 1p0yB1 LEU 262 HG -0.04 0.05 -0.29 -0.04 1.64 1.32 1p0yB1 LEU 262 HD13 0.03 0.08 -0.06 -0.04 0.93 0.93 1p0yB1 LEU 262 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.71 1p0yB1 PHE 263 H -0.43 0.17 0.09 -0.55 8.34 7.62 1p0yB1 PHE 263 HA -0.62 0.13 0.55 -0.75 4.62 3.92 1p0yB1 PHE 263 HB2 -1.15 0.03 0.10 -0.04 3.15 2.09 1p0yB1 PHE 263 HB3 -2.68 -0.08 0.06 -0.04 3.06 0.32 1p0yB1 PHE 263 HD2 -0.18 0.01 -0.01 -0.04 7.28 7.06 1p0yB1 PHE 263 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 1p0yB1 PHE 263 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1p0yB1 SER 264 H -0.72 0.20 0.15 -0.55 8.46 7.55 1p0yB1 SER 264 HA -3.10 0.07 0.33 -0.75 4.49 1.04 1p0yB1 SER 264 HB2 -0.39 0.03 0.06 -0.04 3.95 3.61 1p0yB1 SER 264 HB3 -0.37 0.03 0.14 -0.04 3.93 3.69 1p0yB1 TRP 265 H -0.84 0.10 -0.23 -0.55 7.97 6.46 1p0yB1 TRP 265 HA -0.30 0.11 0.42 -0.75 4.62 4.09 1p0yB1 TRP 265 HB2 -0.14 0.06 0.12 -0.04 3.23 3.23 1p0yB1 TRP 265 HB3 -0.16 0.03 0.05 -0.04 3.23 3.10 1p0yB1 TRP 265 HD1 -0.06 0.07 -0.28 -0.04 7.22 6.90 1p0yB1 TRP 265 HE1 0.09 0.05 -0.04 -0.04 10.20 10.26 1p0yB1 TRP 265 HE3 -0.18 0.00 0.01 -0.04 7.59 7.39 1p0yB1 TRP 265 HZ2 -0.51 0.04 0.00 -0.04 7.44 6.93 1p0yB1 TRP 265 HZ3 -0.26 0.03 0.02 -0.04 7.13 6.88 1p0yB1 TRP 265 HH2 -0.69 0.03 0.01 -0.04 7.19 6.50 1p0yB1 ASP 266 H -0.60 0.42 -0.55 -0.55 8.40 7.12 1p0yB1 ASP 266 HA -0.03 0.20 0.87 -0.75 4.63 4.92 1p0yB1 ASP 266 HB2 -0.26 -0.06 0.06 -0.04 2.71 2.41 1p0yB1 ASP 266 HB3 -0.06 0.04 0.11 -0.04 2.70 2.75 1p0yB1 TYR 267 H -0.28 0.25 -0.20 -0.55 8.29 7.51 1p0yB1 TYR 267 HA -0.06 0.24 0.45 -0.75 4.56 4.44 1p0yB1 TYR 267 HB2 -0.17 0.01 0.12 -0.04 3.06 2.97 1p0yB1 TYR 267 HB3 0.05 -0.07 -0.09 -0.04 2.98 2.82 1p0yB1 TYR 267 HD2 -0.07 0.09 -0.08 -0.04 7.15 7.05 1p0yB1 TYR 267 HE2 -0.07 0.13 -0.26 -0.04 6.85 6.61 1p0yB1 LEU 268 H 0.13 0.21 0.22 -0.55 8.37 8.37 1p0yB1 LEU 268 HA 0.33 0.47 1.10 -0.75 4.35 5.50 1p0yB1 LEU 268 HB2 0.01 -0.11 0.11 -0.04 1.64 1.60 1p0yB1 LEU 268 HB3 0.04 0.01 -0.21 -0.04 1.64 1.43 1p0yB1 LEU 268 HG 0.05 0.13 -0.09 -0.04 1.64 1.69 1p0yB1 LEU 268 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1p0yB1 LEU 268 HD23 0.05 0.01 -0.38 -0.04 0.89 0.54 1p0yB1 PHE 269 H 0.89 0.78 0.23 -0.55 8.34 9.68 1p0yB1 PHE 269 HA -0.11 0.05 0.61 -0.75 4.62 4.42 1p0yB1 PHE 269 HB2 -1.40 -0.02 0.01 -0.04 3.15 1.70 1p0yB1 PHE 269 HB3 -0.47 -0.09 0.19 -0.04 3.06 2.65 1p0yB1 PHE 269 HD2 -0.49 -0.08 -0.14 -0.04 7.28 6.53 1p0yB1 PHE 269 HE2 -0.70 0.06 -0.16 -0.04 7.38 6.55 1p0yB1 PHE 269 HZ -0.62 0.01 -0.13 -0.04 7.32 6.54 1p0yB1 SER 270 H -0.62 0.77 0.34 -0.55 8.46 8.41 1p0yB1 SER 270 HA -0.26 0.15 0.90 -0.75 4.49 4.53 1p0yB1 SER 270 HB2 -0.55 -0.07 -0.06 -0.04 3.95 3.24 1p0yB1 SER 270 HB3 -1.77 0.01 0.05 -0.04 3.93 2.18 1p0yB1 LEU 271 H -0.14 0.70 0.36 -0.55 8.37 8.75 1p0yB1 LEU 271 HA -0.12 0.42 1.20 -0.75 4.35 5.09 1p0yB1 LEU 271 HB2 -0.04 -0.06 -0.10 -0.04 1.64 1.40 1p0yB1 LEU 271 HB3 0.02 -0.14 0.13 -0.04 1.64 1.61 1p0yB1 LEU 271 HG 0.09 0.14 -0.09 -0.04 1.64 1.74 1p0yB1 LEU 271 HD13 0.12 0.01 -0.13 -0.04 0.93 0.89 1p0yB1 LEU 271 HD23 0.14 -0.03 -0.09 -0.04 0.89 0.86 1p0yB1 LYS 272 H 0.09 0.77 0.33 -0.55 8.42 9.06 1p0yB1 LYS 272 HA 0.07 0.05 1.14 -0.75 4.32 4.82 1p0yB1 LYS 272 HB2 0.08 0.22 -0.33 -0.04 1.87 1.80 1p0yB1 LYS 272 HB3 0.15 -0.09 -0.22 -0.04 1.79 1.59 1p0yB1 LYS 272 HG2 0.12 -0.09 -0.06 -0.04 1.46 1.39 1p0yB1 LYS 272 HG3 0.09 -0.01 -0.39 -0.04 1.46 1.10 1p0yB1 LYS 272 HD2 0.03 0.00 -0.18 -0.04 1.69 1.50 1p0yB1 LYS 272 HD3 0.04 0.11 -0.11 -0.04 1.68 1.68 1p0yB1 LYS 272 HE2 0.22 0.01 -0.24 -0.04 2.99 2.94 1p0yB1 LYS 272 HE3 0.16 -0.08 -0.39 -0.04 2.99 2.64 1p0yB1 SER 273 H 0.06 0.59 0.14 -0.55 8.46 8.70 1p0yB1 SER 273 HA 0.08 0.19 0.68 -0.75 4.49 4.68 1p0yB1 SER 273 HB2 0.05 -0.01 0.03 -0.04 3.95 3.97 1p0yB1 SER 273 HB3 0.05 0.01 0.13 -0.04 3.93 4.08 1p0yB1 PRO 274 HA 0.06 0.06 0.48 -0.51 4.44 4.53 1p0yB1 PRO 274 HB2 0.07 -0.10 0.06 -0.04 2.28 2.27 1p0yB1 PRO 274 HB3 0.11 0.07 0.07 -0.04 2.02 2.23 1p0yB1 PRO 274 HG2 0.08 0.06 0.14 -0.04 2.03 2.27 1p0yB1 PRO 274 HG3 0.14 -0.08 0.15 -0.04 2.03 2.19 1p0yB1 PRO 274 HD2 0.09 0.16 0.36 -0.04 3.68 4.25 1p0yB1 PRO 274 HD3 0.16 0.25 0.26 -0.04 3.65 4.28 1p0yB1 LEU 275 H 0.05 0.16 -0.37 -0.55 8.37 7.66 1p0yB1 LEU 275 HA 0.03 0.19 1.02 -0.75 4.35 4.84 1p0yB1 LEU 275 HB2 0.05 0.01 -0.10 -0.04 1.64 1.56 1p0yB1 LEU 275 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 1p0yB1 LEU 275 HG 0.04 -0.07 -0.28 -0.04 1.64 1.29 1p0yB1 LEU 275 HD13 0.02 0.03 -0.21 -0.04 0.93 0.72 1p0yB1 LEU 275 HD23 0.02 0.07 -0.02 -0.04 0.89 0.92 1p0yB1 SER 276 H 0.02 0.11 0.15 -0.55 8.46 8.20 1p0yB1 SER 276 HA 0.02 0.15 0.58 -0.75 4.49 4.48 1p0yB1 SER 276 HB2 0.02 -0.01 0.17 -0.04 3.95 4.08 1p0yB1 SER 276 HB3 0.02 0.06 0.06 -0.04 3.93 4.02 1p0yB1 VAL 277 H 0.02 0.82 0.27 -0.55 8.24 8.80 1p0yB1 VAL 277 HA 0.02 0.11 0.96 -0.75 4.13 4.47 1p0yB1 VAL 277 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 1p0yB1 VAL 277 HG13 -0.00 0.03 -0.40 -0.04 0.97 0.55 1p0yB1 VAL 277 HG23 0.03 0.04 -0.36 -0.04 0.95 0.61 1p0yB1 LYS 278 H 0.01 0.13 0.07 -0.55 8.42 8.08 1p0yB1 LYS 278 HA 0.01 -0.01 0.47 -0.75 4.32 4.04 1p0yB1 LYS 278 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 1p0yB1 LYS 278 HB3 0.01 0.07 0.05 -0.04 1.79 1.87 1p0yB1 LYS 278 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.42 1p0yB1 LYS 278 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 1p0yB1 LYS 278 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 1p0yB1 LYS 278 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1p0yB1 LYS 278 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1p0yB1 LYS 278 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1p0yB1 ALA 279 H 0.01 0.01 0.04 -0.55 8.40 7.91 1p0yB1 ALA 279 HA 0.01 0.09 0.02 -0.75 4.34 3.70 1p0yB1 ALA 279 HB3 0.01 -0.02 -0.12 -0.04 1.41 1.24 1p0yB1 GLY 280 H -0.01 0.71 0.19 -0.55 8.43 8.78 1p0yB1 GLY 280 HA2 -0.01 0.01 0.35 -0.51 4.01 3.84 1p0yB1 GLY 280 HA3 -0.01 0.10 0.75 -0.51 4.01 4.34 1p0yB1 GLU 281 H -0.01 0.57 -0.35 -0.55 8.60 8.27 1p0yB1 GLU 281 HA -0.01 0.06 0.52 -0.75 4.29 4.10 1p0yB1 GLU 281 HB2 0.00 0.05 -0.02 -0.04 2.09 2.08 1p0yB1 GLU 281 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1p0yB1 GLU 281 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1p0yB1 GLU 281 HG3 0.00 0.08 -0.12 -0.04 2.34 2.27 1p0yB1 GLN 282 H -0.05 0.07 0.14 -0.55 8.47 8.08 1p0yB1 GLN 282 HA -0.15 0.20 0.86 -0.75 4.36 4.52 1p0yB1 GLN 282 HB2 -0.19 -0.02 -0.01 -0.04 2.15 1.89 1p0yB1 GLN 282 HB3 -0.36 -0.10 0.06 -0.04 2.02 1.58 1p0yB1 GLN 282 HG2 -1.30 0.00 -0.39 -0.04 2.40 0.67 1p0yB1 GLN 282 HG3 -0.38 0.31 0.05 -0.04 2.39 2.33 1p0yB1 GLN 282 HE21 -0.07 -0.06 -0.10 -0.04 6.97 6.71 1p0yB1 GLN 282 HE22 -0.25 0.02 0.04 -0.04 7.69 7.46 1p0yB1 VAL 283 H -0.16 0.60 0.24 -0.55 8.24 8.37 1p0yB1 VAL 283 HA -0.05 0.06 0.64 -0.75 4.13 4.02 1p0yB1 VAL 283 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 1p0yB1 VAL 283 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 1p0yB1 VAL 283 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.76 1p0yB1 TYR 284 H 0.09 0.14 0.14 -0.55 8.29 8.10 1p0yB1 TYR 284 HA -0.02 0.31 0.97 -0.75 4.56 5.06 1p0yB1 TYR 284 HB2 -0.08 -0.10 -0.06 -0.04 3.06 2.77 1p0yB1 TYR 284 HB3 -0.15 0.04 -0.05 -0.04 2.98 2.78 1p0yB1 TYR 284 HD2 -0.10 0.05 -0.38 -0.04 7.15 6.69 1p0yB1 TYR 284 HE2 -0.08 -0.04 -0.08 -0.04 6.85 6.62 1p0yB1 ILE 285 H 0.10 0.58 0.26 -0.55 8.25 8.65 1p0yB1 ILE 285 HA 0.06 0.14 0.77 -0.75 4.18 4.39 1p0yB1 ILE 285 HB -0.28 -0.05 0.06 -0.04 1.89 1.58 1p0yB1 ILE 285 HG12 0.19 0.09 -0.25 -0.04 1.49 1.47 1p0yB1 ILE 285 HG13 0.23 -0.13 -0.61 -0.04 1.21 0.67 1p0yB1 ILE 285 HG23 0.00 0.02 -0.21 -0.04 0.93 0.70 1p0yB1 ILE 285 HD13 -0.14 0.03 -0.21 -0.04 0.88 0.52 1p0yB1 GLN 286 H 0.14 0.25 0.11 -0.55 8.47 8.43 1p0yB1 GLN 286 HA -0.07 0.06 0.87 -0.75 4.36 4.47 1p0yB1 GLN 286 HB2 0.03 0.32 -0.01 -0.04 2.15 2.45 1p0yB1 GLN 286 HB3 0.16 0.09 0.00 -0.04 2.02 2.23 1p0yB1 GLN 286 HG2 0.13 -0.00 -0.26 -0.04 2.40 2.23 1p0yB1 GLN 286 HG3 0.22 -0.12 -0.57 -0.04 2.39 1.89 1p0yB1 GLN 286 HE21 0.17 -0.09 -0.08 -0.04 6.97 6.94 1p0yB1 GLN 286 HE22 0.01 0.52 0.05 -0.04 7.69 8.23 1p0yB1 TYR 287 H 0.79 0.11 0.04 -0.55 8.29 8.67 1p0yB1 TYR 287 HA 0.08 0.17 0.43 -0.75 4.56 4.49 1p0yB1 TYR 287 HB2 -0.10 -0.08 0.04 -0.04 3.06 2.89 1p0yB1 TYR 287 HB3 -0.13 0.06 -0.04 -0.04 2.98 2.83 1p0yB1 TYR 287 HD2 -0.72 -0.07 -0.25 -0.04 7.15 6.06 1p0yB1 TYR 287 HE2 -0.15 0.06 -0.20 -0.04 6.85 6.52 1p0yB1 ASP 288 H 0.27 0.07 -0.28 -0.55 8.40 7.92 1p0yB1 ASP 288 HA 0.15 0.04 0.33 -0.75 4.63 4.40 1p0yB1 ASP 288 HB2 0.16 0.44 -0.08 -0.04 2.71 3.18 1p0yB1 ASP 288 HB3 0.14 -0.06 -0.02 -0.04 2.70 2.72 1p0yB1 LEU 289 H 0.10 0.19 0.05 -0.55 8.37 8.16 1p0yB1 LEU 289 HA 0.09 0.11 0.37 -0.75 4.35 4.17 1p0yB1 LEU 289 HB2 0.04 -0.04 0.06 -0.04 1.64 1.67 1p0yB1 LEU 289 HB3 0.03 0.06 0.03 -0.04 1.64 1.72 1p0yB1 LEU 289 HG 0.09 -0.08 -0.10 -0.04 1.64 1.51 1p0yB1 LEU 289 HD13 0.04 0.04 -0.03 -0.04 0.93 0.93 1p0yB1 LEU 289 HD23 0.06 0.01 -0.03 -0.04 0.89 0.90 1p0yB1 ASN 290 H 0.05 -0.05 -0.30 -0.55 8.53 7.69 1p0yB1 ASN 290 HA -0.05 0.29 0.80 -0.75 4.76 5.05 1p0yB1 ASN 290 HB2 0.02 -0.03 -0.01 -0.04 2.88 2.82 1p0yB1 ASN 290 HB3 -0.04 0.01 0.02 -0.04 2.79 2.75 1p0yB1 ASN 290 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1p0yB1 ASN 290 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 1p0yB1 LYS 291 H 0.08 0.06 -0.22 -0.55 8.42 7.80 1p0yB1 LYS 291 HA 0.11 -0.03 0.38 -0.75 4.32 4.03 1p0yB1 LYS 291 HB2 0.09 0.10 0.01 -0.04 1.87 2.03 1p0yB1 LYS 291 HB3 0.05 -0.02 -0.08 -0.04 1.79 1.69 1p0yB1 LYS 291 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.41 1p0yB1 LYS 291 HG3 0.07 -0.06 -0.01 -0.04 1.46 1.41 1p0yB1 LYS 291 HD2 0.17 0.03 -0.11 -0.04 1.69 1.74 1p0yB1 LYS 291 HD3 0.00 -0.01 -0.18 -0.04 1.68 1.46 1p0yB1 LYS 291 HE2 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1p0yB1 LYS 291 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1p0yB1 SER 292 H 0.13 0.01 0.21 -0.55 8.46 8.27 1p0yB1 SER 292 HA 0.31 0.34 0.69 -0.75 4.49 5.08 1p0yB1 SER 292 HB2 -0.30 0.06 0.17 -0.04 3.95 3.83 1p0yB1 SER 292 HB3 -0.18 0.10 0.10 -0.04 3.93 3.91 1p0yB1 ASN 293 H 0.04 0.95 0.28 -0.55 8.53 9.25 1p0yB1 ASN 293 HA -0.00 0.06 0.39 -0.75 4.76 4.45 1p0yB1 ASN 293 HB2 0.07 0.04 -0.05 -0.04 2.88 2.90 1p0yB1 ASN 293 HB3 0.07 0.01 -0.07 -0.04 2.79 2.76 1p0yB1 ASN 293 HD21 -0.26 0.34 -0.00 -0.04 7.03 7.07 1p0yB1 ASN 293 HD22 -0.46 -0.09 -0.14 -0.04 7.74 7.01 1p0yB1 ALA 294 H -0.05 0.11 -0.22 -0.55 8.40 7.70 1p0yB1 ALA 294 HA -0.08 0.07 0.43 -0.75 4.34 4.00 1p0yB1 ALA 294 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 1p0yB1 GLU 295 H -0.07 0.30 -0.28 -0.55 8.60 8.01 1p0yB1 GLU 295 HA -0.14 0.04 0.50 -0.75 4.29 3.94 1p0yB1 GLU 295 HB2 -0.02 0.13 0.14 -0.04 2.09 2.30 1p0yB1 GLU 295 HB3 -0.08 0.05 0.02 -0.04 1.99 1.93 1p0yB1 GLU 295 HG2 -0.09 0.02 -0.01 -0.04 2.34 2.22 1p0yB1 GLU 295 HG3 -0.05 -0.11 0.09 -0.04 2.34 2.24 1p0yB1 LEU 296 H -0.08 0.42 -0.08 -0.55 8.37 8.09 1p0yB1 LEU 296 HA -0.10 0.01 0.38 -0.75 4.35 3.89 1p0yB1 LEU 296 HB2 -0.11 0.00 0.21 -0.04 1.64 1.69 1p0yB1 LEU 296 HB3 -0.42 0.12 0.01 -0.04 1.64 1.30 1p0yB1 LEU 296 HG -0.01 0.02 -0.21 -0.04 1.64 1.40 1p0yB1 LEU 296 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 1p0yB1 LEU 296 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 1p0yB1 ALA 297 H -0.13 0.39 -0.22 -0.55 8.40 7.89 1p0yB1 ALA 297 HA -0.12 0.14 0.40 -0.75 4.34 4.01 1p0yB1 ALA 297 HB3 -0.12 -0.03 0.05 -0.04 1.41 1.28 1p0yB1 LEU 298 H -0.20 0.42 -0.07 -0.55 8.37 7.97 1p0yB1 LEU 298 HA -0.26 -0.21 0.44 -0.75 4.35 3.57 1p0yB1 LEU 298 HB2 -0.22 -0.05 0.12 -0.04 1.64 1.45 1p0yB1 LEU 298 HB3 -0.21 0.07 0.15 -0.04 1.64 1.61 1p0yB1 LEU 298 HG -0.19 0.09 -0.25 -0.04 1.64 1.25 1p0yB1 LEU 298 HD13 -0.21 -0.05 -0.01 -0.04 0.93 0.62 1p0yB1 LEU 298 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 1p0yB1 ASP 299 H -0.34 0.56 -0.09 -0.55 8.40 7.99 1p0yB1 ASP 299 HA -0.41 0.01 0.46 -0.75 4.63 3.93 1p0yB1 ASP 299 HB2 -1.10 0.00 0.06 -0.04 2.71 1.63 1p0yB1 ASP 299 HB3 -0.97 0.18 -0.02 -0.04 2.70 1.85 1p0yB1 TYR 300 H -0.39 0.66 0.08 -0.55 8.29 8.08 1p0yB1 TYR 300 HA -0.01 0.14 0.86 -0.75 4.56 4.80 1p0yB1 TYR 300 HB2 -0.76 -0.04 0.02 -0.04 3.06 2.24 1p0yB1 TYR 300 HB3 0.20 -0.00 0.09 -0.04 2.98 3.22 1p0yB1 TYR 300 HD2 -0.23 0.07 0.09 -0.04 7.15 7.03 1p0yB1 TYR 300 HE2 -0.15 0.03 -0.08 -0.04 6.85 6.61 1p0yB1 GLY 301 H 0.24 0.13 0.07 -0.55 8.43 8.32 1p0yB1 GLY 301 HA2 0.17 0.22 -0.22 -0.51 4.01 3.67 1p0yB1 GLY 301 HA3 0.24 -0.31 0.38 -0.51 4.01 3.80 1p0yB1 PHE 302 H -0.14 0.97 -0.21 -0.55 8.34 8.41 1p0yB1 PHE 302 HA 0.11 0.05 0.52 -0.75 4.62 4.54 1p0yB1 PHE 302 HB2 0.04 -0.03 0.08 -0.04 3.15 3.20 1p0yB1 PHE 302 HB3 0.07 0.07 -0.42 -0.04 3.06 2.74 1p0yB1 PHE 302 HD2 0.03 -0.01 -0.38 -0.04 7.28 6.88 1p0yB1 PHE 302 HE2 -0.28 0.00 -0.12 -0.04 7.38 6.94 1p0yB1 PHE 302 HZ -0.77 -0.05 -0.07 -0.04 7.32 6.39 1p0yB1 ILE 303 H 0.30 0.27 0.15 -0.55 8.25 8.43 1p0yB1 ILE 303 HA 0.06 0.14 0.68 -0.75 4.18 4.30 1p0yB1 ILE 303 HB 0.07 -0.05 0.07 -0.04 1.89 1.94 1p0yB1 ILE 303 HG12 0.14 -0.04 -0.09 -0.04 1.49 1.45 1p0yB1 ILE 303 HG13 0.11 0.02 -0.42 -0.04 1.21 0.89 1p0yB1 ILE 303 HG23 0.04 0.02 -0.22 -0.04 0.93 0.74 1p0yB1 ILE 303 HD13 0.11 0.05 -0.09 -0.04 0.88 0.91 1p0yB1 GLU 304 H 0.06 0.13 0.13 -0.55 8.60 8.37 1p0yB1 GLU 304 HA 0.08 0.29 1.01 -0.75 4.29 4.92 1p0yB1 GLU 304 HB2 0.04 0.02 0.07 -0.04 2.09 2.17 1p0yB1 GLU 304 HB3 0.04 -0.09 0.10 -0.04 1.99 2.00 1p0yB1 GLU 304 HG2 0.16 0.06 -0.13 -0.04 2.34 2.38 1p0yB1 GLU 304 HG3 0.16 -0.01 -0.14 -0.04 2.34 2.31 1p0yB1 PRO 305 HA 0.01 0.12 0.41 -0.51 4.44 4.46 1p0yB1 PRO 305 HB2 -0.00 -0.02 0.03 -0.04 2.28 2.25 1p0yB1 PRO 305 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1p0yB1 PRO 305 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1p0yB1 PRO 305 HG3 0.02 0.09 0.04 -0.04 2.03 2.14 1p0yB1 PRO 305 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1p0yB1 PRO 305 HD3 0.03 0.22 0.25 -0.04 3.65 4.11 1p0yB1 ASN 306 H -0.02 0.06 -0.21 -0.55 8.53 7.81 1p0yB1 ASN 306 HA -0.02 0.03 0.40 -0.75 4.76 4.41 1p0yB1 ASN 306 HB2 0.00 0.07 0.10 -0.04 2.88 3.01 1p0yB1 ASN 306 HB3 -0.01 0.00 0.08 -0.04 2.79 2.83 1p0yB1 ASN 306 HD21 0.04 0.09 -0.06 -0.04 7.03 7.06 1p0yB1 ASN 306 HD22 0.04 0.06 -0.04 -0.04 7.74 7.76 1p0yB1 GLU 307 H -0.02 0.17 0.26 -0.55 8.60 8.46 1p0yB1 GLU 307 HA -0.36 0.12 0.48 -0.75 4.29 3.76 1p0yB1 GLU 307 HB2 -0.19 -0.01 0.17 -0.04 2.09 2.02 1p0yB1 GLU 307 HB3 -0.03 0.08 0.19 -0.04 1.99 2.19 1p0yB1 GLU 307 HG2 0.08 -0.06 0.08 -0.04 2.34 2.40 1p0yB1 GLU 307 HG3 0.26 0.05 -0.25 -0.04 2.34 2.35 1p0yB1 ASN 308 H 0.04 0.04 -0.42 -0.55 8.53 7.64 1p0yB1 ASN 308 HA 0.25 0.24 0.55 -0.75 4.76 5.05 1p0yB1 ASN 308 HB2 0.07 -0.03 -0.01 -0.04 2.88 2.87 1p0yB1 ASN 308 HB3 0.11 0.09 0.09 -0.04 2.79 3.03 1p0yB1 ASN 308 HD21 0.07 0.02 -0.01 -0.04 7.03 7.06 1p0yB1 ASN 308 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.74 1p0yB1 ARG 309 H -0.05 0.38 -0.34 -0.55 8.46 7.89 1p0yB1 ARG 309 HA 0.22 0.25 0.63 -0.75 4.34 4.69 1p0yB1 ARG 309 HB2 -0.12 0.25 0.10 -0.04 1.90 2.09 1p0yB1 ARG 309 HB3 0.02 -0.22 0.12 -0.04 1.80 1.68 1p0yB1 ARG 309 HG2 0.04 -0.06 -0.06 -0.04 1.67 1.56 1p0yB1 ARG 309 HG3 0.03 -0.10 0.01 -0.04 1.67 1.57 1p0yB1 ARG 309 HD2 0.08 -0.06 -0.05 -0.04 3.22 3.15 1p0yB1 ARG 309 HD3 0.12 0.16 -0.00 -0.04 3.22 3.46 1p0yB1 HIS 310 H -0.02 0.28 -0.28 -0.55 8.41 7.84 1p0yB1 HIS 310 HA -0.02 -0.10 0.59 -0.75 4.63 4.34 1p0yB1 HIS 310 HB2 0.00 0.29 0.31 -0.04 3.26 3.83 1p0yB1 HIS 310 HB3 -0.02 0.02 0.05 -0.04 3.20 3.20 1p0yB1 HIS 310 HD2 -0.02 -0.10 0.06 -0.04 6.97 6.86 1p0yB1 HIS 310 HE1 -0.08 0.02 0.02 -0.04 7.75 7.67 1p0yB1 ALA 311 H -0.04 0.10 0.34 -0.55 8.40 8.25 1p0yB1 ALA 311 HA -0.14 0.36 1.02 -0.75 4.34 4.83 1p0yB1 ALA 311 HB3 -1.05 -0.02 -0.11 -0.04 1.41 0.18 1p0yB1 TYR 312 H -0.00 0.75 0.33 -0.55 8.29 8.81 1p0yB1 TYR 312 HA -0.04 0.02 0.76 -0.75 4.56 4.54 1p0yB1 TYR 312 HB2 -0.01 -0.01 -0.08 -0.04 3.06 2.92 1p0yB1 TYR 312 HB3 0.02 0.03 0.06 -0.04 2.98 3.05 1p0yB1 TYR 312 HD2 0.03 -0.02 -0.14 -0.04 7.15 6.97 1p0yB1 TYR 312 HE2 0.10 0.00 0.03 -0.04 6.85 6.94 1p0yB1 THR 313 H -0.30 0.13 0.14 -0.55 8.28 7.70 1p0yB1 THR 313 HA 0.12 0.29 1.26 -0.75 4.39 5.30 1p0yB1 THR 313 HB 0.05 0.00 -0.19 -0.04 4.32 4.14 1p0yB1 THR 313 HG23 -0.14 -0.02 -0.05 -0.04 1.22 0.97 1p0yB1 LEU 314 H 0.21 0.66 0.37 -0.55 8.37 9.05 1p0yB1 LEU 314 HA 0.19 0.11 0.79 -0.75 4.35 4.69 1p0yB1 LEU 314 HB2 0.13 -0.02 0.10 -0.04 1.64 1.82 1p0yB1 LEU 314 HB3 0.06 0.03 -0.01 -0.04 1.64 1.69 1p0yB1 LEU 314 HG 0.17 0.02 -0.04 -0.04 1.64 1.75 1p0yB1 LEU 314 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1p0yB1 LEU 314 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 1p0yB1 THR 315 H 0.10 0.20 0.14 -0.55 8.28 8.18 1p0yB1 THR 315 HA -0.04 0.26 1.10 -0.75 4.39 4.95 1p0yB1 THR 315 HB 0.30 -0.01 -0.06 -0.04 4.32 4.51 1p0yB1 THR 315 HG23 0.10 -0.00 0.08 -0.04 1.22 1.36 1p0yB1 LEU 316 H -0.14 0.68 0.30 -0.55 8.37 8.66 1p0yB1 LEU 316 HA -0.03 0.16 0.95 -0.75 4.35 4.67 1p0yB1 LEU 316 HB2 -0.53 -0.00 -0.02 -0.04 1.64 1.05 1p0yB1 LEU 316 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.55 1p0yB1 LEU 316 HG -0.05 0.00 -0.16 -0.04 1.64 1.39 1p0yB1 LEU 316 HD13 -0.20 0.00 -0.12 -0.04 0.93 0.56 1p0yB1 LEU 316 HD23 -0.04 -0.01 -0.38 -0.04 0.89 0.41 1p0yB1 GLU 317 H 0.08 0.26 0.18 -0.55 8.60 8.58 1p0yB1 GLU 317 HA 0.17 0.30 0.90 -0.75 4.29 4.90 1p0yB1 GLU 317 HB2 0.08 0.10 -0.00 -0.04 2.09 2.23 1p0yB1 GLU 317 HB3 -0.01 -0.05 -0.29 -0.04 1.99 1.60 1p0yB1 GLU 317 HG2 0.05 -0.03 -0.03 -0.04 2.34 2.29 1p0yB1 GLU 317 HG3 0.09 -0.05 -0.49 -0.04 2.34 1.85 1p0yB1 ILE 318 H 0.22 0.68 0.25 -0.55 8.25 8.85 1p0yB1 ILE 318 HA 0.13 0.07 0.66 -0.75 4.18 4.29 1p0yB1 ILE 318 HB 0.07 -0.03 0.16 -0.04 1.89 2.04 1p0yB1 ILE 318 HG12 -0.08 0.01 -0.14 -0.04 1.49 1.24 1p0yB1 ILE 318 HG13 0.13 0.06 -0.05 -0.04 1.21 1.31 1p0yB1 ILE 318 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 1p0yB1 ILE 318 HD13 -0.17 -0.04 -0.29 -0.04 0.88 0.35 1p0yB1 SER 319 H 0.14 0.21 0.16 -0.55 8.46 8.43 1p0yB1 SER 319 HA 0.10 0.07 0.37 -0.75 4.49 4.27 1p0yB1 SER 319 HB2 0.06 0.12 0.10 -0.04 3.95 4.19 1p0yB1 SER 319 HB3 0.08 0.02 0.08 -0.04 3.93 4.06 1p0yB1 GLU 320 H -0.09 0.17 0.18 -0.55 8.60 8.32 1p0yB1 GLU 320 HA -1.04 0.11 0.48 -0.75 4.29 3.09 1p0yB1 GLU 320 HB2 -0.24 -0.01 0.12 -0.04 2.09 1.91 1p0yB1 GLU 320 HB3 -0.42 0.03 0.07 -0.04 1.99 1.63 1p0yB1 GLU 320 HG2 -1.46 0.00 0.06 -0.04 2.34 0.90 1p0yB1 GLU 320 HG3 -0.40 0.03 0.07 -0.04 2.34 2.00 1p0yB1 SER 321 H -0.04 0.03 -0.29 -0.55 8.46 7.60 1p0yB1 SER 321 HA -0.05 0.17 0.53 -0.75 4.49 4.39 1p0yB1 SER 321 HB2 -0.02 0.03 0.13 -0.04 3.95 4.05 1p0yB1 SER 321 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.89 1p0yB1 ASP 322 H 0.07 0.32 -0.70 -0.55 8.40 7.55 1p0yB1 ASP 322 HA 0.08 0.15 0.63 -0.75 4.63 4.73 1p0yB1 ASP 322 HB2 0.13 -0.01 0.08 -0.04 2.71 2.87 1p0yB1 ASP 322 HB3 0.23 0.09 0.12 -0.04 2.70 3.10 1p0yB1 PRO 323 HA -0.13 0.11 0.38 -0.51 4.44 4.29 1p0yB1 PRO 323 HB2 -0.64 0.01 0.01 -0.04 2.28 1.62 1p0yB1 PRO 323 HB3 -0.16 0.06 0.14 -0.04 2.02 2.02 1p0yB1 PRO 323 HG2 0.27 -0.06 0.09 -0.04 2.03 2.29 1p0yB1 PRO 323 HG3 0.07 0.04 0.11 -0.04 2.03 2.21 1p0yB1 PRO 323 HD2 0.09 0.07 0.29 -0.04 3.68 4.09 1p0yB1 PRO 323 HD3 0.02 0.25 0.24 -0.04 3.65 4.11 1p0yB1 PHE 324 H 0.27 0.07 -0.45 -0.55 8.34 7.68 1p0yB1 PHE 324 HA 0.04 0.27 0.96 -0.75 4.62 5.14 1p0yB1 PHE 324 HB2 -0.01 0.03 0.02 -0.04 3.15 3.15 1p0yB1 PHE 324 HB3 -0.01 -0.02 0.15 -0.04 3.06 3.13 1p0yB1 PHE 324 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.20 1p0yB1 PHE 324 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.27 1p0yB1 PHE 324 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 1p0yB1 PHE 325 H 0.23 0.75 -0.21 -0.55 8.34 8.55 1p0yB1 PHE 325 HA 0.05 0.03 0.27 -0.75 4.62 4.22 1p0yB1 PHE 325 HB2 0.02 0.19 0.18 -0.04 3.15 3.50 1p0yB1 PHE 325 HB3 0.02 -0.10 0.17 -0.04 3.06 3.10 1p0yB1 PHE 325 HD2 0.03 0.07 -0.20 -0.04 7.28 7.13 1p0yB1 PHE 325 HE2 0.03 0.15 -0.04 -0.04 7.38 7.48 1p0yB1 PHE 325 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1p0yB1 ASP 326 H 0.30 0.18 -0.03 -0.55 8.40 8.30 1p0yB1 ASP 326 HA -0.15 0.03 0.34 -0.75 4.63 4.10 1p0yB1 ASP 326 HB2 0.07 -0.03 0.05 -0.04 2.71 2.76 1p0yB1 ASP 326 HB3 0.04 0.04 -0.01 -0.04 2.70 2.73 1p0yB1 ASP 327 H 0.04 0.13 -0.27 -0.55 8.40 7.76 1p0yB1 ASP 327 HA -0.00 0.04 0.46 -0.75 4.63 4.38 1p0yB1 ASP 327 HB2 0.10 0.08 0.15 -0.04 2.71 3.00 1p0yB1 ASP 327 HB3 0.03 0.04 0.05 -0.04 2.70 2.78 1p0yB1 LYS 328 H -0.03 0.56 0.07 -0.55 8.42 8.47 1p0yB1 LYS 328 HA -0.07 -0.00 0.38 -0.75 4.32 3.87 1p0yB1 LYS 328 HB2 -0.09 0.09 0.08 -0.04 1.87 1.90 1p0yB1 LYS 328 HB3 -0.11 -0.02 -0.06 -0.04 1.79 1.56 1p0yB1 LYS 328 HG2 -0.09 -0.01 0.01 -0.04 1.46 1.33 1p0yB1 LYS 328 HG3 0.01 0.02 0.00 -0.04 1.46 1.46 1p0yB1 LYS 328 HD2 0.06 -0.10 -0.11 -0.04 1.69 1.49 1p0yB1 LYS 328 HD3 -0.05 0.10 -0.06 -0.04 1.68 1.63 1p0yB1 LYS 328 HE2 -0.13 0.05 0.05 -0.04 2.99 2.92 1p0yB1 LYS 328 HE3 -0.02 -0.17 -0.03 -0.04 2.99 2.73 1p0yB1 LEU 329 H -0.34 0.69 -0.19 -0.55 8.37 7.99 1p0yB1 LEU 329 HA -0.19 0.01 0.30 -0.75 4.35 3.72 1p0yB1 LEU 329 HB2 -0.92 -0.03 -0.03 -0.04 1.64 0.62 1p0yB1 LEU 329 HB3 -0.44 0.13 0.04 -0.04 1.64 1.33 1p0yB1 LEU 329 HG -0.11 0.03 -0.25 -0.04 1.64 1.27 1p0yB1 LEU 329 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.85 1p0yB1 LEU 329 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1p0yB1 ASP 330 H -0.11 0.55 -0.15 -0.55 8.40 8.15 1p0yB1 ASP 330 HA -0.03 -0.02 0.45 -0.75 4.63 4.27 1p0yB1 ASP 330 HB2 -0.03 0.12 0.21 -0.04 2.71 2.96 1p0yB1 ASP 330 HB3 -0.01 0.08 0.17 -0.04 2.70 2.90 1p0yB1 VAL 331 H -0.02 0.62 -0.04 -0.55 8.24 8.26 1p0yB1 VAL 331 HA 0.06 -0.01 0.30 -0.75 4.13 3.73 1p0yB1 VAL 331 HB 0.03 0.15 0.11 -0.04 2.12 2.37 1p0yB1 VAL 331 HG13 0.27 -0.03 -0.17 -0.04 0.97 0.99 1p0yB1 VAL 331 HG23 0.01 0.08 0.01 -0.04 0.95 1.01 1p0yB1 ALA 332 H -0.01 0.57 -0.28 -0.55 8.40 8.13 1p0yB1 ALA 332 HA 0.10 -0.02 0.28 -0.75 4.34 3.94 1p0yB1 ALA 332 HB3 0.02 0.01 -0.10 -0.04 1.41 1.30 1p0yB1 GLU 333 H -0.00 0.59 0.01 -0.55 8.60 8.64 1p0yB1 GLU 333 HA -0.01 0.13 0.56 -0.75 4.29 4.22 1p0yB1 GLU 333 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1p0yB1 GLU 333 HB3 -0.01 -0.10 0.08 -0.04 1.99 1.92 1p0yB1 GLU 333 HG2 0.03 0.00 0.11 -0.04 2.34 2.44 1p0yB1 GLU 333 HG3 -0.01 0.54 0.20 -0.04 2.34 3.03 1p0yB1 SER 334 H -0.03 0.76 -0.10 -0.55 8.46 8.54 1p0yB1 SER 334 HA -0.05 -0.02 0.42 -0.75 4.49 4.08 1p0yB1 SER 334 HB2 -0.01 0.08 0.04 -0.04 3.95 4.02 1p0yB1 SER 334 HB3 -0.02 -0.06 0.10 -0.04 3.93 3.92 1p0yB1 ASN 335 H -0.15 0.31 -0.78 -0.55 8.53 7.36 1p0yB1 ASN 335 HA -0.30 0.16 0.90 -0.75 4.76 4.77 1p0yB1 ASN 335 HB2 -0.87 0.15 0.06 -0.04 2.88 2.17 1p0yB1 ASN 335 HB3 -1.33 -0.09 0.14 -0.04 2.79 1.47 1p0yB1 ASN 335 HD21 0.15 -0.17 -0.10 -0.04 7.03 6.87 1p0yB1 ASN 335 HD22 0.01 0.69 0.04 -0.04 7.74 8.44 1p0yB1 GLY 336 H -0.19 0.45 -0.15 -0.55 8.43 8.00 1p0yB1 GLY 336 HA2 -0.24 -0.02 0.30 -0.51 4.01 3.55 1p0yB1 GLY 336 HA3 -0.45 0.04 0.50 -0.51 4.01 3.60 1p0yB1 PHE 337 H -0.01 0.50 0.06 -0.55 8.34 8.33 1p0yB1 PHE 337 HA 0.00 0.12 0.88 -0.75 4.62 4.87 1p0yB1 PHE 337 HB2 0.10 0.05 -0.11 -0.04 3.15 3.15 1p0yB1 PHE 337 HB3 0.37 -0.03 -0.09 -0.04 3.06 3.27 1p0yB1 PHE 337 HD2 -0.25 -0.02 -0.14 -0.04 7.28 6.83 1p0yB1 PHE 337 HE2 -0.12 -0.02 -0.05 -0.04 7.38 7.15 1p0yB1 PHE 337 HZ 0.30 -0.04 -0.07 -0.04 7.32 7.47 1p0yB1 ALA 338 H 0.21 0.13 0.01 -0.55 8.40 8.20 1p0yB1 ALA 338 HA 0.09 0.18 0.66 -0.75 4.34 4.51 1p0yB1 ALA 338 HB3 0.06 0.07 0.10 -0.04 1.41 1.60 1p0yB1 GLN 339 H 0.09 0.15 0.14 -0.55 8.47 8.30 1p0yB1 GLN 339 HA 0.12 0.05 0.39 -0.75 4.36 4.17 1p0yB1 GLN 339 HB2 0.12 0.02 0.15 -0.04 2.15 2.40 1p0yB1 GLN 339 HB3 0.12 -0.00 0.06 -0.04 2.02 2.16 1p0yB1 GLN 339 HG2 0.28 0.04 0.11 -0.04 2.40 2.79 1p0yB1 GLN 339 HG3 0.36 -0.02 0.03 -0.04 2.39 2.72 1p0yB1 GLN 339 HE21 0.16 -0.15 -0.18 -0.04 6.97 6.75 1p0yB1 GLN 339 HE22 0.34 0.64 0.09 -0.04 7.69 8.71 1p0yB1 THR 340 H 0.07 0.08 -0.32 -0.55 8.28 7.56 1p0yB1 THR 340 HA -0.02 0.23 0.95 -0.75 4.39 4.79 1p0yB1 THR 340 HB -0.02 -0.06 0.03 -0.04 4.32 4.22 1p0yB1 THR 340 HG23 -0.39 0.00 -0.28 -0.04 1.22 0.51 1p0yB1 ALA 341 H -0.29 0.99 0.34 -0.55 8.40 8.89 1p0yB1 ALA 341 HA -0.19 0.13 0.96 -0.75 4.34 4.48 1p0yB1 ALA 341 HB3 -0.26 0.01 -0.05 -0.04 1.41 1.07 1p0yB1 TYR 342 H -0.12 0.21 0.15 -0.55 8.29 7.98 1p0yB1 TYR 342 HA -0.01 0.27 1.15 -0.75 4.56 5.21 1p0yB1 TYR 342 HB2 -0.09 -0.01 0.08 -0.04 3.06 3.00 1p0yB1 TYR 342 HB3 -0.04 -0.00 -0.08 -0.04 2.98 2.81 1p0yB1 TYR 342 HD2 -0.05 0.02 -0.11 -0.04 7.15 6.98 1p0yB1 TYR 342 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.67 1p0yB1 PHE 343 H 0.30 0.78 0.31 -0.55 8.34 9.17 1p0yB1 PHE 343 HA 0.12 0.20 1.03 -0.75 4.62 5.21 1p0yB1 PHE 343 HB2 0.05 -0.05 0.13 -0.04 3.15 3.23 1p0yB1 PHE 343 HB3 0.09 0.06 -0.02 -0.04 3.06 3.15 1p0yB1 PHE 343 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.14 1p0yB1 PHE 343 HE2 -0.28 0.03 -0.20 -0.04 7.38 6.89 1p0yB1 PHE 343 HZ -0.41 0.04 -0.22 -0.04 7.32 6.69 1p0yB1 ASP 344 H 0.20 0.22 0.15 -0.55 8.40 8.42 1p0yB1 ASP 344 HA 0.12 0.03 0.73 -0.75 4.63 4.76 1p0yB1 ASP 344 HB2 0.32 0.05 0.12 -0.04 2.71 3.16 1p0yB1 ASP 344 HB3 0.16 -0.01 -0.07 -0.04 2.70 2.74 1p0yB1 ILE 345 H 0.11 0.64 0.35 -0.55 8.25 8.79 1p0yB1 ILE 345 HA 0.24 0.22 1.03 -0.75 4.18 4.91 1p0yB1 ILE 345 HB 0.16 0.04 0.25 -0.04 1.89 2.30 1p0yB1 ILE 345 HG12 0.18 0.05 -0.07 -0.04 1.49 1.61 1p0yB1 ILE 345 HG13 0.19 -0.02 -0.21 -0.04 1.21 1.13 1p0yB1 ILE 345 HG23 0.14 0.00 -0.15 -0.04 0.93 0.88 1p0yB1 ILE 345 HD13 0.15 -0.02 -0.02 -0.04 0.88 0.94 1p0yB1 PHE 346 H 0.42 0.24 0.11 -0.55 8.34 8.56 1p0yB1 PHE 346 HA 0.14 0.13 0.96 -0.75 4.62 5.09 1p0yB1 PHE 346 HB2 0.08 -0.04 0.08 -0.04 3.15 3.23 1p0yB1 PHE 346 HB3 0.10 0.21 0.01 -0.04 3.06 3.35 1p0yB1 PHE 346 HD2 0.08 0.14 -0.16 -0.04 7.28 7.30 1p0yB1 PHE 346 HE2 0.05 -0.01 -0.11 -0.04 7.38 7.27 1p0yB1 PHE 346 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1p0yB1 TYR 347 H 0.34 0.85 0.36 -0.55 8.29 9.29 1p0yB1 TYR 347 HA 0.10 -0.04 0.45 -0.75 4.56 4.32 1p0yB1 TYR 347 HB2 0.15 -0.02 0.21 -0.04 3.06 3.37 1p0yB1 TYR 347 HB3 0.15 0.15 0.22 -0.04 2.98 3.47 1p0yB1 TYR 347 HD2 0.07 -0.02 -0.19 -0.04 7.15 6.98 1p0yB1 TYR 347 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1p0yB1 ASN 348 H -0.58 0.09 0.18 -0.55 8.53 7.67 1p0yB1 ASN 348 HA -0.26 -0.02 0.33 -0.75 4.76 4.06 1p0yB1 ASN 348 HB2 0.03 0.16 -0.24 -0.04 2.88 2.79 1p0yB1 ASN 348 HB3 -0.04 -0.02 0.16 -0.04 2.79 2.85 1p0yB1 ASN 348 HD21 -0.27 -0.01 0.02 -0.04 7.03 6.73 1p0yB1 ASN 348 HD22 -0.35 0.03 0.09 -0.04 7.74 7.48 1p0yB1 ARG 349 H 0.05 0.40 -0.61 -0.55 8.46 7.76 1p0yB1 ARG 349 HA 0.02 0.09 0.81 -0.75 4.34 4.50 1p0yB1 ARG 349 HB2 0.12 0.07 -0.08 -0.04 1.90 1.97 1p0yB1 ARG 349 HB3 0.13 -0.01 -0.01 -0.04 1.80 1.87 1p0yB1 ARG 349 HG2 0.02 -0.02 0.09 -0.04 1.67 1.72 1p0yB1 ARG 349 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.65 1p0yB1 ARG 349 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.17 1p0yB1 ARG 349 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1p0yB1 THR 350 H 0.02 0.08 0.12 -0.55 8.28 7.96 1p0yB1 THR 350 HA 0.00 0.04 0.46 -0.75 4.39 4.14 1p0yB1 THR 350 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 1p0yB1 THR 350 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.23 1p0yB1 LEU 351 H 0.01 0.04 0.14 -0.55 8.37 8.01 1p0yB1 LEU 351 HA 0.10 0.09 0.39 -0.75 4.35 4.18 1p0yB1 LEU 351 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 1p0yB1 LEU 351 HB3 0.06 0.01 -0.01 -0.04 1.64 1.66 1p0yB1 LEU 351 HG -0.02 -0.01 0.11 -0.04 1.64 1.67 1p0yB1 LEU 351 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.74 1p0yB1 LEU 351 HD23 0.12 0.01 0.01 -0.04 0.89 1.00 1p0yB1 PRO 352 HA 0.15 0.10 0.44 -0.51 4.44 4.62 1p0yB1 PRO 352 HB2 0.34 0.08 0.06 -0.04 2.28 2.72 1p0yB1 PRO 352 HB3 0.22 0.07 0.22 -0.04 2.02 2.49 1p0yB1 PRO 352 HG2 0.28 -0.13 0.03 -0.04 2.03 2.16 1p0yB1 PRO 352 HG3 0.32 0.03 -0.05 -0.04 2.03 2.28 1p0yB1 PRO 352 HD2 0.15 -0.04 0.17 -0.04 3.68 3.92 1p0yB1 PRO 352 HD3 0.20 0.24 0.27 -0.04 3.65 4.32 1p0yB1 PRO 353 HA 0.14 0.02 0.49 -0.51 4.44 4.59 1p0yB1 PRO 353 HB2 0.21 0.04 0.04 -0.04 2.28 2.53 1p0yB1 PRO 353 HB3 0.13 0.04 0.15 -0.04 2.02 2.30 1p0yB1 PRO 353 HG2 0.21 0.03 0.08 -0.04 2.03 2.31 1p0yB1 PRO 353 HG3 0.13 0.04 0.09 -0.04 2.03 2.25 1p0yB1 PRO 353 HD2 0.16 0.06 0.25 -0.04 3.68 4.10 1p0yB1 PRO 353 HD3 0.11 0.15 0.21 -0.04 3.65 4.08 1p0yB1 GLY 354 H 0.20 0.14 0.11 -0.55 8.43 8.33 1p0yB1 GLY 354 HA2 0.43 0.02 0.31 -0.51 4.01 4.26 1p0yB1 GLY 354 HA3 0.61 0.25 0.63 -0.51 4.01 4.99 1p0yB1 LEU 355 H 0.04 0.54 -0.52 -0.55 8.37 7.88 1p0yB1 LEU 355 HA -1.61 0.02 0.26 -0.75 4.35 2.27 1p0yB1 LEU 355 HB2 -0.23 0.06 0.02 -0.04 1.64 1.44 1p0yB1 LEU 355 HB3 -0.08 0.03 0.05 -0.04 1.64 1.60 1p0yB1 LEU 355 HG -0.08 -0.02 -0.30 -0.04 1.64 1.20 1p0yB1 LEU 355 HD13 -0.45 -0.02 -0.04 -0.04 0.93 0.38 1p0yB1 LEU 355 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 1p0yB1 LEU 356 H -0.07 0.17 -0.13 -0.55 8.37 7.79 1p0yB1 LEU 356 HA -0.03 0.00 0.33 -0.75 4.35 3.89 1p0yB1 LEU 356 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 1p0yB1 LEU 356 HB3 -0.06 0.07 -0.06 -0.04 1.64 1.56 1p0yB1 LEU 356 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 1p0yB1 LEU 356 HD13 -0.08 0.02 -0.00 -0.04 0.93 0.83 1p0yB1 LEU 356 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1p0yB1 PRO 357 HA -0.35 0.18 0.31 -0.51 4.44 4.08 1p0yB1 PRO 357 HB2 -1.42 0.01 -0.19 -0.04 2.28 0.64 1p0yB1 PRO 357 HB3 -0.60 0.09 -0.47 -0.04 2.02 1.00 1p0yB1 PRO 357 HG2 0.00 0.23 0.01 -0.04 2.03 2.24 1p0yB1 PRO 357 HG3 0.01 0.01 -0.00 -0.04 2.03 2.01 1p0yB1 PRO 357 HD2 -0.05 -0.18 -0.41 -0.04 3.68 3.01 1p0yB1 PRO 357 HD3 -0.09 0.21 0.04 -0.04 3.65 3.77 1p0yB1 TYR 358 H -0.11 0.65 -0.41 -0.55 8.29 7.87 1p0yB1 TYR 358 HA -0.11 0.01 0.34 -0.75 4.56 4.05 1p0yB1 TYR 358 HB2 -0.16 0.16 0.01 -0.04 3.06 3.02 1p0yB1 TYR 358 HB3 -0.32 0.06 0.01 -0.04 2.98 2.69 1p0yB1 TYR 358 HD2 -0.17 0.01 -0.27 -0.04 7.15 6.68 1p0yB1 TYR 358 HE2 0.09 -0.03 -0.29 -0.04 6.85 6.58 1p0yB1 LEU 359 H -0.08 0.64 -0.02 -0.55 8.37 8.36 1p0yB1 LEU 359 HA 0.03 -0.02 0.38 -0.75 4.35 3.99 1p0yB1 LEU 359 HB2 -0.04 0.15 0.18 -0.04 1.64 1.89 1p0yB1 LEU 359 HB3 -0.03 -0.08 -0.04 -0.04 1.64 1.45 1p0yB1 LEU 359 HG -0.13 0.10 -0.01 -0.04 1.64 1.56 1p0yB1 LEU 359 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1p0yB1 LEU 359 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.74 1p0yB1 ARG 360 H -0.12 0.70 -0.16 -0.55 8.46 8.33 1p0yB1 ARG 360 HA -0.09 -0.02 0.30 -0.75 4.34 3.77 1p0yB1 ARG 360 HB2 -0.21 0.21 0.10 -0.04 1.90 1.96 1p0yB1 ARG 360 HB3 -0.15 -0.14 -0.03 -0.04 1.80 1.43 1p0yB1 ARG 360 HG2 -0.05 -0.14 -0.06 -0.04 1.67 1.38 1p0yB1 ARG 360 HG3 -0.08 0.15 -0.01 -0.04 1.67 1.70 1p0yB1 ARG 360 HD2 -0.15 0.41 -0.10 -0.04 3.22 3.35 1p0yB1 ARG 360 HD3 -0.07 -0.30 -0.03 -0.04 3.22 2.78 1p0yB1 LEU 361 H -0.22 0.57 -0.29 -0.55 8.37 7.88 1p0yB1 LEU 361 HA -0.20 -0.05 0.35 -0.75 4.35 3.69 1p0yB1 LEU 361 HB2 -0.29 0.05 0.06 -0.04 1.64 1.41 1p0yB1 LEU 361 HB3 -0.35 0.17 0.13 -0.04 1.64 1.56 1p0yB1 LEU 361 HG -0.20 -0.05 -0.24 -0.04 1.64 1.11 1p0yB1 LEU 361 HD13 -0.13 -0.04 -0.00 -0.04 0.93 0.72 1p0yB1 LEU 361 HD23 -0.15 0.04 -0.10 -0.04 0.89 0.64 1p0yB1 VAL 362 H -0.09 0.64 -0.20 -0.55 8.24 8.04 1p0yB1 VAL 362 HA -0.02 -0.05 0.38 -0.75 4.13 3.67 1p0yB1 VAL 362 HB 0.04 0.16 0.19 -0.04 2.12 2.46 1p0yB1 VAL 362 HG13 0.04 -0.04 -0.12 -0.04 0.97 0.81 1p0yB1 VAL 362 HG23 0.18 0.00 -0.10 -0.04 0.95 1.00 1p0yB1 ALA 363 H -0.06 0.55 -0.23 -0.55 8.40 8.11 1p0yB1 ALA 363 HA -0.03 0.08 0.69 -0.75 4.34 4.32 1p0yB1 ALA 363 HB3 -0.04 -0.03 0.07 -0.04 1.41 1.37 1p0yB1 LEU 364 H -0.11 0.35 -0.57 -0.55 8.37 7.50 1p0yB1 LEU 364 HA -0.17 -0.03 0.26 -0.75 4.35 3.65 1p0yB1 LEU 364 HB2 -0.18 0.30 0.16 -0.04 1.64 1.88 1p0yB1 LEU 364 HB3 -0.22 -0.27 0.08 -0.04 1.64 1.18 1p0yB1 LEU 364 HG -0.34 -0.05 -0.37 -0.04 1.64 0.83 1p0yB1 LEU 364 HD13 -0.28 -0.01 -0.07 -0.04 0.93 0.53 1p0yB1 LEU 364 HD23 -0.32 -0.02 -0.08 -0.04 0.89 0.43 1p0yB1 GLY 365 H -0.15 0.05 -0.10 -0.55 8.43 7.68 1p0yB1 GLY 365 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 1p0yB1 GLY 365 HA3 -0.05 0.19 0.35 -0.51 4.01 3.99 1p0yB1 GLY 366 H 0.09 0.15 0.10 -0.55 8.43 8.22 1p0yB1 GLY 366 HA2 0.10 0.05 0.31 -0.51 4.01 3.96 1p0yB1 GLY 366 HA3 0.06 0.05 0.37 -0.51 4.01 3.98 1p0yB1 THR 367 H -0.00 0.11 0.02 -0.55 8.28 7.86 1p0yB1 THR 367 HA 0.03 0.04 0.40 -0.75 4.39 4.10 1p0yB1 THR 367 HB -0.02 0.01 0.10 -0.04 4.32 4.37 1p0yB1 THR 367 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 1p0yB1 ASP 368 H -0.08 0.37 -0.15 -0.55 8.40 7.99 1p0yB1 ASP 368 HA 0.18 0.11 0.69 -0.75 4.63 4.86 1p0yB1 ASP 368 HB2 -0.25 0.16 -0.03 -0.04 2.71 2.54 1p0yB1 ASP 368 HB3 -0.33 -0.06 0.13 -0.04 2.70 2.39 1p0yB1 ALA 369 H -0.17 0.89 -0.34 -0.55 8.40 8.23 1p0yB1 ALA 369 HA -0.53 0.03 0.25 -0.75 4.34 3.34 1p0yB1 ALA 369 HB3 -0.65 -0.01 -0.05 -0.04 1.41 0.65 1p0yB1 PHE 370 H 0.05 0.20 -0.53 -0.55 8.34 7.50 1p0yB1 PHE 370 HA -0.03 0.04 0.31 -0.75 4.62 4.18 1p0yB1 PHE 370 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 1p0yB1 PHE 370 HB3 -0.06 0.07 0.08 -0.04 3.06 3.11 1p0yB1 PHE 370 HD2 -0.22 0.07 -0.09 -0.04 7.28 6.99 1p0yB1 PHE 370 HE2 -0.81 -0.01 -0.02 -0.04 7.38 6.49 1p0yB1 PHE 370 HZ -0.78 -0.02 0.00 -0.04 7.32 6.48 1p0yB1 LEU 371 H -1.38 0.43 -0.30 -0.55 8.37 6.57 1p0yB1 LEU 371 HA -0.91 0.02 0.39 -0.75 4.35 3.10 1p0yB1 LEU 371 HB2 -0.73 0.11 0.01 -0.04 1.64 0.99 1p0yB1 LEU 371 HB3 -0.56 -0.03 0.03 -0.04 1.64 1.04 1p0yB1 LEU 371 HG -2.55 -0.05 0.03 -0.04 1.64 -0.96 1p0yB1 LEU 371 HD13 -0.66 0.02 0.00 -0.04 0.93 0.25 1p0yB1 LEU 371 HD23 -1.44 -0.01 0.00 -0.04 0.89 -0.59 1p0yB1 LEU 372 H -0.26 0.55 -0.43 -0.55 8.37 7.69 1p0yB1 LEU 372 HA -0.06 0.09 0.50 -0.75 4.35 4.13 1p0yB1 LEU 372 HB2 -0.09 0.16 0.06 -0.04 1.64 1.72 1p0yB1 LEU 372 HB3 -0.01 -0.09 0.07 -0.04 1.64 1.57 1p0yB1 LEU 372 HG -0.28 -0.01 -0.04 -0.04 1.64 1.26 1p0yB1 LEU 372 HD13 -0.21 -0.02 0.00 -0.04 0.93 0.66 1p0yB1 LEU 372 HD23 -0.10 0.00 -0.16 -0.04 0.89 0.59 1p0yB1 GLU 373 H 0.08 0.43 -0.38 -0.55 8.60 8.19 1p0yB1 GLU 373 HA 0.09 0.04 0.40 -0.75 4.29 4.06 1p0yB1 GLU 373 HB2 0.21 0.32 0.22 -0.04 2.09 2.81 1p0yB1 GLU 373 HB3 0.25 -0.15 0.02 -0.04 1.99 2.06 1p0yB1 GLU 373 HG2 0.12 0.03 0.06 -0.04 2.34 2.52 1p0yB1 GLU 373 HG3 0.08 -0.17 0.14 -0.04 2.34 2.35 1p0yB1 SER 374 H 0.06 0.14 0.18 -0.55 8.46 8.29 1p0yB1 SER 374 HA 0.05 0.15 0.45 -0.75 4.49 4.38 1p0yB1 SER 374 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 1p0yB1 SER 374 HB3 0.03 0.06 0.13 -0.04 3.93 4.10 1p0yB1 LEU 375 H -0.01 0.06 -0.20 -0.55 8.37 7.68 1p0yB1 LEU 375 HA -0.11 0.10 0.37 -0.75 4.35 3.95 1p0yB1 LEU 375 HB2 -0.14 -0.01 0.08 -0.04 1.64 1.53 1p0yB1 LEU 375 HB3 -0.31 -0.01 0.01 -0.04 1.64 1.28 1p0yB1 LEU 375 HG -0.84 0.02 -0.19 -0.04 1.64 0.59 1p0yB1 LEU 375 HD13 -0.16 0.01 0.05 -0.04 0.93 0.79 1p0yB1 LEU 375 HD23 -0.26 0.00 -0.03 -0.04 0.89 0.56 1p0yB1 PHE 376 H 0.13 0.33 -0.48 -0.55 8.34 7.77 1p0yB1 PHE 376 HA 0.09 0.20 0.99 -0.75 4.62 5.14 1p0yB1 PHE 376 HB2 -0.01 0.40 0.08 -0.04 3.15 3.57 1p0yB1 PHE 376 HB3 0.07 -0.15 0.15 -0.04 3.06 3.09 1p0yB1 PHE 376 HD2 0.13 0.04 -0.03 -0.04 7.28 7.37 1p0yB1 PHE 376 HE2 0.25 0.02 -0.09 -0.04 7.38 7.52 1p0yB1 PHE 376 HZ 0.19 0.01 -0.07 -0.04 7.32 7.40 1p0yB1 ARG 377 H 0.10 0.35 -0.14 -0.55 8.46 8.21 1p0yB1 ARG 377 HA 0.11 0.03 0.33 -0.75 4.34 4.06 1p0yB1 ARG 377 HB2 0.05 0.10 0.12 -0.04 1.90 2.14 1p0yB1 ARG 377 HB3 0.05 0.00 0.19 -0.04 1.80 2.01 1p0yB1 ARG 377 HG2 0.07 0.10 -0.01 -0.04 1.67 1.79 1p0yB1 ARG 377 HG3 0.04 -0.04 0.03 -0.04 1.67 1.66 1p0yB1 ARG 377 HD2 0.06 -0.03 0.02 -0.04 3.22 3.22 1p0yB1 ARG 377 HD3 0.08 -0.03 -0.04 -0.04 3.22 3.18 1p0yB1 ASP 378 H 0.13 -0.02 -1.11 -0.55 8.40 6.85 1p0yB1 ASP 378 HA 0.07 0.23 0.89 -0.75 4.63 5.07 1p0yB1 ASP 378 HB2 0.05 0.00 -0.12 -0.04 2.71 2.60 1p0yB1 ASP 378 HB3 0.06 0.01 -0.08 -0.04 2.70 2.64 1p0yB1 THR 379 H 0.19 0.35 0.28 -0.55 8.28 8.55 1p0yB1 THR 379 HA 0.05 0.23 0.98 -0.75 4.39 4.89 1p0yB1 THR 379 HB -0.05 -0.02 0.12 -0.04 4.32 4.33 1p0yB1 THR 379 HG23 0.11 0.01 -0.10 -0.04 1.22 1.20 1p0yB1 ILE 380 H 0.20 0.63 0.27 -0.55 8.25 8.79 1p0yB1 ILE 380 HA 0.17 0.02 0.37 -0.75 4.18 3.99 1p0yB1 ILE 380 HB 0.11 0.15 -0.00 -0.04 1.89 2.11 1p0yB1 ILE 380 HG12 -0.02 -0.03 -0.36 -0.04 1.49 1.03 1p0yB1 ILE 380 HG13 -0.13 -0.08 -0.04 -0.04 1.21 0.92 1p0yB1 ILE 380 HG23 0.17 0.01 -0.05 -0.04 0.93 1.02 1p0yB1 ILE 380 HD13 -0.05 0.07 -0.18 -0.04 0.88 0.68 1p0yB1 TRP 381 H 0.29 0.21 -0.21 -0.55 7.97 7.71 1p0yB1 TRP 381 HA -0.01 0.07 0.32 -0.75 4.62 4.25 1p0yB1 TRP 381 HB2 0.03 0.08 -0.00 -0.04 3.23 3.29 1p0yB1 TRP 381 HB3 0.03 0.04 -0.08 -0.04 3.23 3.17 1p0yB1 TRP 381 HD1 0.06 0.00 -0.20 -0.04 7.22 7.04 1p0yB1 TRP 381 HE1 0.15 -0.03 -0.05 -0.04 10.20 10.23 1p0yB1 TRP 381 HE3 -0.01 -0.02 -0.15 -0.04 7.59 7.37 1p0yB1 TRP 381 HZ2 -0.01 -0.04 -0.06 -0.04 7.44 7.29 1p0yB1 TRP 381 HZ3 -0.14 -0.02 -0.22 -0.04 7.13 6.70 1p0yB1 TRP 381 HH2 -0.34 -0.02 -0.17 -0.04 7.19 6.63 1p0yB1 GLY 382 H 0.09 0.15 -0.45 -0.55 8.43 7.67 1p0yB1 GLY 382 HA2 0.02 0.07 0.42 -0.51 4.01 4.01 1p0yB1 GLY 382 HA3 -0.07 0.09 0.28 -0.51 4.01 3.80 1p0yB1 HIS 383 H -0.12 0.45 -0.15 -0.55 8.41 8.05 1p0yB1 HIS 383 HA 0.01 0.05 0.49 -0.75 4.63 4.42 1p0yB1 HIS 383 HB2 -0.13 0.10 0.16 -0.04 3.26 3.35 1p0yB1 HIS 383 HB3 -0.07 -0.05 0.00 -0.04 3.20 3.04 1p0yB1 HIS 383 HD2 0.05 -0.10 -0.31 -0.04 6.97 6.57 1p0yB1 HIS 383 HE1 0.26 0.03 -0.03 -0.04 7.75 7.96 1p0yB1 LEU 384 H -0.18 0.77 -0.00 -0.55 8.37 8.41 1p0yB1 LEU 384 HA -0.24 -0.08 0.27 -0.75 4.35 3.55 1p0yB1 LEU 384 HB2 -0.85 0.08 0.08 -0.04 1.64 0.91 1p0yB1 LEU 384 HB3 -0.71 0.00 0.01 -0.04 1.64 0.90 1p0yB1 LEU 384 HG -0.25 0.08 -0.08 -0.04 1.64 1.35 1p0yB1 LEU 384 HD13 -0.32 -0.00 -0.16 -0.04 0.93 0.41 1p0yB1 LEU 384 HD23 -0.27 -0.02 -0.14 -0.04 0.89 0.42 1p0yB1 GLU 385 H -0.32 0.34 -0.65 -0.55 8.60 7.42 1p0yB1 GLU 385 HA -0.23 -0.08 0.38 -0.75 4.29 3.61 1p0yB1 GLU 385 HB2 -0.17 0.24 0.22 -0.04 2.09 2.34 1p0yB1 GLU 385 HB3 -0.05 0.06 0.03 -0.04 1.99 1.99 1p0yB1 GLU 385 HG2 0.03 -0.03 0.00 -0.04 2.34 2.31 1p0yB1 GLU 385 HG3 -0.02 -0.10 0.04 -0.04 2.34 2.22 1p0yB1 LEU 386 H -0.06 0.32 -0.14 -0.55 8.37 7.95 1p0yB1 LEU 386 HA -0.04 0.03 0.61 -0.75 4.35 4.19 1p0yB1 LEU 386 HB2 0.06 -0.02 0.24 -0.04 1.64 1.88 1p0yB1 LEU 386 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 1p0yB1 LEU 386 HG -0.02 0.14 0.07 -0.04 1.64 1.79 1p0yB1 LEU 386 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.85 1p0yB1 LEU 386 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 1p0yB1 SER 387 H 0.02 0.59 0.11 -0.55 8.46 8.64 1p0yB1 SER 387 HA 0.01 0.02 0.23 -0.75 4.49 3.99 1p0yB1 SER 387 HB2 0.22 -0.21 -0.12 -0.04 3.95 3.80 1p0yB1 SER 387 HB3 -0.03 0.33 0.27 -0.04 3.93 4.46 1p0yB1 VAL 388 H 0.06 0.11 0.07 -0.55 8.24 7.93 1p0yB1 VAL 388 HA 0.01 0.19 0.82 -0.75 4.13 4.39 1p0yB1 VAL 388 HB -0.09 -0.08 0.17 -0.04 2.12 2.09 1p0yB1 VAL 388 HG13 -0.20 0.00 -0.07 -0.04 0.97 0.66 1p0yB1 VAL 388 HG23 -0.17 0.05 -0.12 -0.04 0.95 0.67 1p0yB1 SER 389 H -0.06 0.27 0.21 -0.55 8.46 8.33 1p0yB1 SER 389 HA -0.38 0.11 0.58 -0.75 4.49 4.04 1p0yB1 SER 389 HB2 -0.19 -0.04 0.14 -0.04 3.95 3.83 1p0yB1 SER 389 HB3 -0.05 0.21 -0.10 -0.04 3.93 3.96 1p0yB1 ARG 390 H -0.88 0.22 0.18 -0.55 8.46 7.42 1p0yB1 ARG 390 HA -0.64 0.17 0.44 -0.75 4.34 3.55 1p0yB1 ARG 390 HB2 -0.39 0.08 0.18 -0.04 1.90 1.73 1p0yB1 ARG 390 HB3 -0.23 -0.05 0.14 -0.04 1.80 1.62 1p0yB1 ARG 390 HG2 -0.08 -0.05 -0.07 -0.04 1.67 1.42 1p0yB1 ARG 390 HG3 -0.01 0.19 0.08 -0.04 1.67 1.89 1p0yB1 ARG 390 HD2 0.02 0.05 0.01 -0.04 3.22 3.25 1p0yB1 ARG 390 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1p0yB1 ASP 391 H -0.21 0.06 -0.12 -0.55 8.40 7.58 1p0yB1 ASP 391 HA -0.08 0.12 0.39 -0.75 4.63 4.29 1p0yB1 ASP 391 HB2 -0.09 -0.06 0.08 -0.04 2.71 2.59 1p0yB1 ASP 391 HB3 -0.06 0.08 0.01 -0.04 2.70 2.69 1p0yB1 ASN 392 H -0.15 -0.02 -0.28 -0.55 8.53 7.53 1p0yB1 ASN 392 HA -0.07 0.18 0.40 -0.75 4.76 4.51 1p0yB1 ASN 392 HB2 -0.11 0.04 0.10 -0.04 2.88 2.87 1p0yB1 ASN 392 HB3 -0.10 -0.15 0.20 -0.04 2.79 2.69 1p0yB1 ASN 392 HD21 -0.12 0.35 -0.17 -0.04 7.03 7.06 1p0yB1 ASN 392 HD22 -0.12 0.23 -0.09 -0.04 7.74 7.72 1p0yB1 GLU 393 H -0.10 0.53 -0.03 -0.55 8.60 8.45 1p0yB1 GLU 393 HA 0.03 0.03 0.39 -0.75 4.29 3.99 1p0yB1 GLU 393 HB2 0.13 -0.02 0.10 -0.04 2.09 2.26 1p0yB1 GLU 393 HB3 0.06 0.07 0.15 -0.04 1.99 2.23 1p0yB1 GLU 393 HG2 0.20 0.05 -0.03 -0.04 2.34 2.53 1p0yB1 GLU 393 HG3 0.09 -0.01 -0.09 -0.04 2.34 2.30 1p0yB1 GLU 394 H -0.04 0.69 0.01 -0.55 8.60 8.71 1p0yB1 GLU 394 HA 0.02 0.01 0.37 -0.75 4.29 3.94 1p0yB1 GLU 394 HB2 -0.02 0.04 0.15 -0.04 2.09 2.22 1p0yB1 GLU 394 HB3 -0.03 0.08 0.15 -0.04 1.99 2.14 1p0yB1 GLU 394 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.15 1p0yB1 GLU 394 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1p0yB1 LEU 395 H -0.03 0.47 -0.29 -0.55 8.37 7.98 1p0yB1 LEU 395 HA -0.02 -0.01 0.45 -0.75 4.35 4.02 1p0yB1 LEU 395 HB2 -0.04 0.22 0.22 -0.04 1.64 1.99 1p0yB1 LEU 395 HB3 -0.03 0.04 0.08 -0.04 1.64 1.69 1p0yB1 LEU 395 HG -0.02 -0.04 0.05 -0.04 1.64 1.59 1p0yB1 LEU 395 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 1p0yB1 LEU 395 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1p0yB1 LEU 396 H -0.02 0.54 0.01 -0.55 8.37 8.36 1p0yB1 LEU 396 HA -0.05 -0.00 0.40 -0.75 4.35 3.95 1p0yB1 LEU 396 HB2 -0.03 -0.07 0.00 -0.04 1.64 1.50 1p0yB1 LEU 396 HB3 -0.03 0.06 0.01 -0.04 1.64 1.65 1p0yB1 LEU 396 HG 0.04 0.35 0.20 -0.04 1.64 2.19 1p0yB1 LEU 396 HD13 0.17 -0.02 -0.27 -0.04 0.93 0.77 1p0yB1 LEU 396 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.72 1p0yB1 CYS 397 H 0.03 0.54 -0.30 -0.55 8.50 8.23 1p0yB1 CYS 397 HA 0.11 -0.01 0.44 -0.75 4.58 4.36 1p0yB1 CYS 397 HB2 0.06 0.16 0.17 -0.04 2.97 3.32 1p0yB1 CYS 397 HB3 0.10 -0.02 -0.01 -0.04 2.97 3.00 1p0yB1 LYS 398 H -0.00 0.56 -0.04 -0.55 8.42 8.39 1p0yB1 LYS 398 HA -0.02 -0.01 0.39 -0.75 4.32 3.93 1p0yB1 LYS 398 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 1p0yB1 LYS 398 HB3 -0.02 0.10 0.18 -0.04 1.79 2.01 1p0yB1 LYS 398 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.25 1p0yB1 LYS 398 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 1p0yB1 LYS 398 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1p0yB1 LYS 398 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1p0yB1 LYS 398 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1p0yB1 LYS 398 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1p0yB1 ALA 399 H -0.05 0.65 -0.07 -0.55 8.40 8.38 1p0yB1 ALA 399 HA -0.05 -0.02 0.36 -0.75 4.34 3.89 1p0yB1 ALA 399 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1p0yB1 VAL 400 H -0.19 0.66 -0.22 -0.55 8.24 7.95 1p0yB1 VAL 400 HA -0.23 -0.01 0.44 -0.75 4.13 3.57 1p0yB1 VAL 400 HB -0.66 0.13 0.24 -0.04 2.12 1.79 1p0yB1 VAL 400 HG13 -0.97 -0.03 -0.14 -0.04 0.97 -0.21 1p0yB1 VAL 400 HG23 -0.59 0.03 0.04 -0.04 0.95 0.39 1p0yB1 ARG 401 H -0.13 0.78 0.10 -0.55 8.46 8.65 1p0yB1 ARG 401 HA -0.06 -0.06 0.40 -0.75 4.34 3.87 1p0yB1 ARG 401 HB2 -0.02 0.08 0.12 -0.04 1.90 2.04 1p0yB1 ARG 401 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 1p0yB1 ARG 401 HG2 0.05 -0.08 0.05 -0.04 1.67 1.66 1p0yB1 ARG 401 HG3 0.03 0.24 0.02 -0.04 1.67 1.92 1p0yB1 ARG 401 HD2 0.08 -0.01 -0.27 -0.04 3.22 2.97 1p0yB1 ARG 401 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.13 1p0yB1 GLU 402 H -0.06 0.78 -0.24 -0.55 8.60 8.54 1p0yB1 GLU 402 HA -0.02 -0.01 0.50 -0.75 4.29 4.00 1p0yB1 GLU 402 HB2 -0.04 0.16 0.13 -0.04 2.09 2.30 1p0yB1 GLU 402 HB3 -0.02 -0.08 0.01 -0.04 1.99 1.87 1p0yB1 GLU 402 HG2 -0.03 0.20 0.06 -0.04 2.34 2.53 1p0yB1 GLU 402 HG3 -0.02 -0.07 -0.04 -0.04 2.34 2.18 1p0yB1 ALA 403 H -0.07 0.51 -0.11 -0.55 8.40 8.19 1p0yB1 ALA 403 HA -0.03 -0.00 0.46 -0.75 4.34 4.01 1p0yB1 ALA 403 HB3 -0.05 0.03 0.17 -0.04 1.41 1.52 1p0yB1 CYS 404 H -0.08 0.56 -0.09 -0.55 8.50 8.35 1p0yB1 CYS 404 HA -0.10 -0.01 0.43 -0.75 4.58 4.14 1p0yB1 CYS 404 HB2 -0.05 0.10 0.21 -0.04 2.97 3.19 1p0yB1 CYS 404 HB3 -0.06 0.00 0.01 -0.04 2.97 2.89 1p0yB1 LYS 405 H -0.03 0.62 0.02 -0.55 8.42 8.47 1p0yB1 LYS 405 HA -0.00 -0.02 0.38 -0.75 4.32 3.93 1p0yB1 LYS 405 HB2 -0.01 0.08 0.15 -0.04 1.87 2.04 1p0yB1 LYS 405 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 1p0yB1 LYS 405 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.41 1p0yB1 LYS 405 HG3 -0.02 0.24 0.20 -0.04 1.46 1.85 1p0yB1 LYS 405 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1p0yB1 LYS 405 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 1p0yB1 LYS 405 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.91 1p0yB1 LYS 405 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1p0yB1 SER 406 H -0.01 0.61 -0.22 -0.55 8.46 8.29 1p0yB1 SER 406 HA 0.00 -0.01 0.40 -0.75 4.49 4.13 1p0yB1 SER 406 HB2 -0.01 0.03 0.14 -0.04 3.95 4.08 1p0yB1 SER 406 HB3 -0.01 0.08 0.21 -0.04 3.93 4.17 1p0yB1 ALA 407 H -0.00 0.73 -0.04 -0.55 8.40 8.54 1p0yB1 ALA 407 HA 0.03 -0.01 0.51 -0.75 4.34 4.11 1p0yB1 ALA 407 HB3 0.03 -0.01 0.17 -0.04 1.41 1.56 1p0yB1 LEU 408 H 0.04 0.88 0.04 -0.55 8.37 8.78 1p0yB1 LEU 408 HA 0.24 -0.07 0.37 -0.75 4.35 4.13 1p0yB1 LEU 408 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 1p0yB1 LEU 408 HB3 0.03 -0.07 0.05 -0.04 1.64 1.60 1p0yB1 LEU 408 HG -0.03 0.09 -0.01 -0.04 1.64 1.65 1p0yB1 LEU 408 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1p0yB1 LEU 408 HD23 -0.09 -0.02 0.08 -0.04 0.89 0.81 1p0yB1 ALA 409 H 0.06 0.36 -0.70 -0.55 8.40 7.57 1p0yB1 ALA 409 HA 0.06 0.04 0.59 -0.75 4.34 4.27 1p0yB1 ALA 409 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1p0yB1 GLY 410 H 0.01 0.48 -0.00 -0.55 8.43 8.38 1p0yB1 GLY 410 HA2 -0.04 -0.03 0.36 -0.51 4.01 3.79 1p0yB1 GLY 410 HA3 -0.15 -0.01 0.39 -0.51 4.01 3.74 1p0yB1 TYR 411 H 0.17 0.19 -0.45 -0.55 8.29 7.64 1p0yB1 TYR 411 HA 0.09 0.19 0.56 -0.75 4.56 4.65 1p0yB1 TYR 411 HB2 -0.00 0.10 0.09 -0.04 3.06 3.21 1p0yB1 TYR 411 HB3 -0.01 -0.09 0.06 -0.04 2.98 2.90 1p0yB1 TYR 411 HD2 0.02 0.08 -0.00 -0.04 7.15 7.21 1p0yB1 TYR 411 HE2 0.04 -0.11 -0.14 -0.04 6.85 6.59 1p0yB1 HIS 412 H 0.29 0.17 0.15 -0.55 8.41 8.48 1p0yB1 HIS 412 HA 0.05 0.24 0.73 -0.75 4.63 4.90 1p0yB1 HIS 412 HB2 0.03 -0.03 0.17 -0.04 3.26 3.39 1p0yB1 HIS 412 HB3 0.02 0.05 0.08 -0.04 3.20 3.32 1p0yB1 HIS 412 HD2 0.06 0.09 0.10 -0.04 6.97 7.17 1p0yB1 HIS 412 HE1 0.04 -0.06 -0.03 -0.04 7.75 7.65 1p0yB1 THR 413 H -0.04 0.26 -0.30 -0.55 8.28 7.64 1p0yB1 THR 413 HA -0.11 0.11 0.65 -0.75 4.39 4.29 1p0yB1 THR 413 HB -0.13 -0.05 -0.02 -0.04 4.32 4.08 1p0yB1 THR 413 HG23 -0.60 -0.00 -0.23 -0.04 1.22 0.35 1p0yB1 THR 414 H -0.04 0.12 0.13 -0.55 8.28 7.94 1p0yB1 THR 414 HA -0.04 0.28 0.66 -0.75 4.39 4.54 1p0yB1 THR 414 HB -0.02 0.03 0.14 -0.04 4.32 4.43 1p0yB1 THR 414 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 1p0yB1 ILE 415 H -0.06 0.26 0.19 -0.55 8.25 8.09 1p0yB1 ILE 415 HA -0.08 0.11 0.42 -0.75 4.18 3.87 1p0yB1 ILE 415 HB -0.05 -0.03 0.15 -0.04 1.89 1.92 1p0yB1 ILE 415 HG12 -0.13 0.08 0.12 -0.04 1.49 1.52 1p0yB1 ILE 415 HG13 -0.10 -0.00 0.15 -0.04 1.21 1.22 1p0yB1 ILE 415 HG23 -0.06 0.02 -0.03 -0.04 0.93 0.81 1p0yB1 ILE 415 HD13 -0.08 0.02 -0.05 -0.04 0.88 0.73 1p0yB1 GLU 416 H -0.03 0.09 -0.20 -0.55 8.60 7.91 1p0yB1 GLU 416 HA -0.02 0.10 0.31 -0.75 4.29 3.92 1p0yB1 GLU 416 HB2 -0.02 -0.02 -0.01 -0.04 2.09 2.00 1p0yB1 GLU 416 HB3 -0.01 0.07 0.01 -0.04 1.99 2.01 1p0yB1 GLU 416 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 1p0yB1 GLU 416 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1p0yB1 GLN 417 H -0.03 0.16 -0.38 -0.55 8.47 7.67 1p0yB1 GLN 417 HA -0.02 0.10 0.49 -0.75 4.36 4.18 1p0yB1 GLN 417 HB2 -0.04 0.10 0.16 -0.04 2.15 2.32 1p0yB1 GLN 417 HB3 -0.03 0.04 -0.00 -0.04 2.02 1.99 1p0yB1 GLN 417 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 1p0yB1 GLN 417 HG3 -0.02 -0.08 0.03 -0.04 2.39 2.28 1p0yB1 GLN 417 HE21 -0.01 0.10 0.06 -0.04 6.97 7.09 1p0yB1 GLN 417 HE22 -0.01 0.02 0.04 -0.04 7.69 7.70 1p0yB1 ASP 418 H -0.04 0.48 -0.08 -0.55 8.40 8.22 1p0yB1 ASP 418 HA -0.02 0.03 0.45 -0.75 4.63 4.33 1p0yB1 ASP 418 HB2 -0.05 0.06 0.21 -0.04 2.71 2.89 1p0yB1 ASP 418 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 1p0yB1 ARG 419 H -0.03 0.72 0.04 -0.55 8.46 8.64 1p0yB1 ARG 419 HA -0.01 0.01 0.32 -0.75 4.34 3.90 1p0yB1 ARG 419 HB2 -0.02 0.05 0.08 -0.04 1.90 1.98 1p0yB1 ARG 419 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 1p0yB1 ARG 419 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.64 1p0yB1 ARG 419 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.64 1p0yB1 ARG 419 HD2 -0.03 -0.05 -0.17 -0.04 3.22 2.93 1p0yB1 ARG 419 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.13 1p0yB1 GLU 420 H -0.01 0.26 -0.61 -0.55 8.60 7.69 1p0yB1 GLU 420 HA -0.00 0.04 0.41 -0.75 4.29 3.98 1p0yB1 GLU 420 HB2 -0.01 0.17 0.17 -0.04 2.09 2.38 1p0yB1 GLU 420 HB3 -0.00 0.06 0.06 -0.04 1.99 2.06 1p0yB1 GLU 420 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 1p0yB1 GLU 420 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1p0yB1 LEU 421 H -0.00 0.49 -0.06 -0.55 8.37 8.25 1p0yB1 LEU 421 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 1p0yB1 LEU 421 HB2 0.00 0.16 0.24 -0.04 1.64 2.00 1p0yB1 LEU 421 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 1p0yB1 LEU 421 HG -0.00 0.10 0.08 -0.04 1.64 1.77 1p0yB1 LEU 421 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1p0yB1 LEU 421 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1p0yB1 LYS 422 H 0.00 0.56 -0.12 -0.55 8.42 8.31 1p0yB1 LYS 422 HA 0.01 -0.03 0.29 -0.75 4.32 3.84 1p0yB1 LYS 422 HB2 0.01 0.16 0.05 -0.04 1.87 2.04 1p0yB1 LYS 422 HB3 0.01 -0.03 0.01 -0.04 1.79 1.73 1p0yB1 LYS 422 HG2 0.03 -0.05 -0.05 -0.04 1.46 1.34 1p0yB1 LYS 422 HG3 0.01 0.09 -0.15 -0.04 1.46 1.36 1p0yB1 LYS 422 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 1p0yB1 LYS 422 HD3 0.03 -0.04 -0.13 -0.04 1.68 1.50 1p0yB1 LYS 422 HE2 0.00 -0.07 -0.11 -0.04 2.99 2.77 1p0yB1 LYS 422 HE3 0.01 0.07 -0.02 -0.04 2.99 3.01 1p0yB1 GLU 423 H 0.00 0.27 -0.74 -0.55 8.60 7.59 1p0yB1 GLU 423 HA 0.00 -0.01 0.43 -0.75 4.29 3.97 1p0yB1 GLU 423 HB2 0.00 0.08 0.17 -0.04 2.09 2.30 1p0yB1 GLU 423 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 1p0yB1 GLU 423 HG2 0.00 -0.07 0.04 -0.04 2.34 2.28 1p0yB1 GLU 423 HG3 0.00 -0.04 0.12 -0.04 2.34 2.39 1p0yB1 GLY 424 H 0.00 0.67 -0.34 -0.55 8.43 8.22 1p0yB1 GLY 424 HA2 0.00 0.12 0.84 -0.51 4.01 4.46 1p0yB1 GLY 424 HA3 0.00 -0.07 0.31 -0.51 4.01 3.75 1p0yB1 ASN 425 H 0.00 0.10 0.10 -0.55 8.53 8.18 1p0yB1 ASN 425 HA 0.00 0.20 0.80 -0.75 4.76 5.01 1p0yB1 ASN 425 HB2 -0.00 -0.05 0.18 -0.04 2.88 2.96 1p0yB1 ASN 425 HB3 0.00 0.00 -0.01 -0.04 2.79 2.75 1p0yB1 ASN 425 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1p0yB1 ASN 425 HD22 0.00 -0.03 0.05 -0.04 7.74 7.71 1p0yB1 LEU 426 H 0.01 0.29 0.11 -0.55 8.37 8.23 1p0yB1 LEU 426 HA -0.00 0.10 0.78 -0.75 4.35 4.47 1p0yB1 LEU 426 HB2 0.01 0.06 0.03 -0.04 1.64 1.71 1p0yB1 LEU 426 HB3 0.01 -0.08 -0.13 -0.04 1.64 1.40 1p0yB1 LEU 426 HG 0.01 -0.07 -0.15 -0.04 1.64 1.38 1p0yB1 LEU 426 HD13 0.01 0.07 -0.44 -0.04 0.93 0.52 1p0yB1 LEU 426 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.61 1p0yB1 ASP 427 H -0.02 0.09 0.12 -0.55 8.40 8.04 1p0yB1 ASP 427 HA -0.01 0.18 0.45 -0.75 4.63 4.49 1p0yB1 ASP 427 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 1p0yB1 ASP 427 HB3 -0.03 0.10 0.12 -0.04 2.70 2.85 1p0yB1 SER 428 H -0.01 0.18 0.16 -0.55 8.46 8.24 1p0yB1 SER 428 HA 0.04 0.15 0.36 -0.75 4.49 4.28 1p0yB1 SER 428 HB2 -0.01 -0.15 0.17 -0.04 3.95 3.92 1p0yB1 SER 428 HB3 0.06 0.13 0.05 -0.04 3.93 4.13 1p0yB1 ARG 429 H -0.14 0.09 -0.04 -0.55 8.46 7.82 1p0yB1 ARG 429 HA -0.04 0.17 0.47 -0.75 4.34 4.18 1p0yB1 ARG 429 HB2 -0.59 -0.05 0.05 -0.04 1.90 1.27 1p0yB1 ARG 429 HB3 -1.82 0.03 -0.01 -0.04 1.80 -0.03 1p0yB1 ARG 429 HG2 -0.17 0.16 -0.00 -0.04 1.67 1.61 1p0yB1 ARG 429 HG3 -0.20 -0.06 0.05 -0.04 1.67 1.42 1p0yB1 ARG 429 HD2 -0.39 -0.04 -0.01 -0.04 3.22 2.73 1p0yB1 ARG 429 HD3 -1.26 -0.05 -0.05 -0.04 3.22 1.82 1p0yB1 LEU 430 H -0.16 0.09 -0.23 -0.55 8.37 7.52 1p0yB1 LEU 430 HA -0.10 0.07 0.41 -0.75 4.35 3.98 1p0yB1 LEU 430 HB2 -0.08 -0.02 0.08 -0.04 1.64 1.58 1p0yB1 LEU 430 HB3 -0.05 0.01 0.08 -0.04 1.64 1.65 1p0yB1 LEU 430 HG 0.00 0.04 -0.25 -0.04 1.64 1.39 1p0yB1 LEU 430 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 1p0yB1 LEU 430 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 1p0yB1 ALA 431 H -0.00 0.73 -0.29 -0.55 8.40 8.30 1p0yB1 ALA 431 HA 0.05 -0.02 0.27 -0.75 4.34 3.88 1p0yB1 ALA 431 HB3 0.05 0.10 -0.06 -0.04 1.41 1.46 1p0yB1 ILE 432 H 0.14 0.35 -0.34 -0.55 8.25 7.86 1p0yB1 ILE 432 HA 0.17 0.03 0.39 -0.75 4.18 4.01 1p0yB1 ILE 432 HB 0.62 0.11 0.12 -0.04 1.89 2.70 1p0yB1 ILE 432 HG12 0.22 -0.11 -0.09 -0.04 1.49 1.47 1p0yB1 ILE 432 HG13 0.22 0.28 0.05 -0.04 1.21 1.72 1p0yB1 ILE 432 HG23 0.21 -0.02 -0.21 -0.04 0.93 0.88 1p0yB1 ILE 432 HD13 0.39 0.04 -0.17 -0.04 0.88 1.10 1p0yB1 ALA 433 H 0.31 0.55 -0.08 -0.55 8.40 8.63 1p0yB1 ALA 433 HA 0.28 -0.06 0.35 -0.75 4.34 4.15 1p0yB1 ALA 433 HB3 0.30 0.07 0.02 -0.04 1.41 1.76 1p0yB1 VAL 434 H 0.10 0.76 -0.06 -0.55 8.24 8.50 1p0yB1 VAL 434 HA 0.05 0.00 0.36 -0.75 4.13 3.79 1p0yB1 VAL 434 HB 0.05 0.10 0.04 -0.04 2.12 2.27 1p0yB1 VAL 434 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.82 1p0yB1 VAL 434 HG23 0.04 0.07 -0.01 -0.04 0.95 1.01 1p0yB1 GLY 435 H 0.09 0.52 -0.31 -0.55 8.43 8.19 1p0yB1 GLY 435 HA2 0.07 0.01 0.38 -0.51 4.01 3.95 1p0yB1 GLY 435 HA3 0.11 0.11 0.26 -0.51 4.01 3.98 1p0yB1 ILE 436 H 0.10 0.74 -0.07 -0.55 8.25 8.48 1p0yB1 ILE 436 HA 0.08 -0.02 0.46 -0.75 4.18 3.94 1p0yB1 ILE 436 HB 0.09 0.13 0.20 -0.04 1.89 2.26 1p0yB1 ILE 436 HG12 0.09 0.26 0.04 -0.04 1.49 1.84 1p0yB1 ILE 436 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.07 1p0yB1 ILE 436 HG23 0.02 -0.05 -0.12 -0.04 0.93 0.74 1p0yB1 ILE 436 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 1p0yB1 ARG 437 H 0.07 0.76 0.07 -0.55 8.46 8.80 1p0yB1 ARG 437 HA 0.06 -0.09 0.43 -0.75 4.34 3.99 1p0yB1 ARG 437 HB2 0.19 -0.03 0.06 -0.04 1.90 2.08 1p0yB1 ARG 437 HB3 0.16 0.04 0.15 -0.04 1.80 2.12 1p0yB1 ARG 437 HG2 0.04 0.17 0.16 -0.04 1.67 2.00 1p0yB1 ARG 437 HG3 -0.01 -0.07 -0.16 -0.04 1.67 1.38 1p0yB1 ARG 437 HD2 0.11 -0.05 -0.01 -0.04 3.22 3.23 1p0yB1 ARG 437 HD3 0.14 0.16 -0.05 -0.04 3.22 3.42 1p0yB1 GLU 438 H -0.05 0.56 -0.26 -0.55 8.60 8.29 1p0yB1 GLU 438 HA -0.15 -0.04 0.40 -0.75 4.29 3.75 1p0yB1 GLU 438 HB2 -0.06 0.13 0.15 -0.04 2.09 2.26 1p0yB1 GLU 438 HB3 -0.11 0.12 0.13 -0.04 1.99 2.09 1p0yB1 GLU 438 HG2 -0.15 -0.09 -0.00 -0.04 2.34 2.06 1p0yB1 GLU 438 HG3 -0.08 -0.06 0.07 -0.04 2.34 2.23 1p0yB1 GLY 439 H -0.32 0.49 -0.25 -0.55 8.43 7.81 1p0yB1 GLY 439 HA2 -0.90 0.00 0.44 -0.51 4.01 3.04 1p0yB1 GLY 439 HA3 -1.23 0.07 0.39 -0.51 4.01 2.73 1p0yB1 GLU 440 H -0.14 0.60 0.05 -0.55 8.60 8.56 1p0yB1 GLU 440 HA 0.09 0.03 0.42 -0.75 4.29 4.07 1p0yB1 GLU 440 HB2 -0.01 0.10 0.18 -0.04 2.09 2.32 1p0yB1 GLU 440 HB3 0.37 -0.04 0.10 -0.04 1.99 2.38 1p0yB1 GLU 440 HG2 0.08 0.09 0.17 -0.04 2.34 2.64 1p0yB1 GLU 440 HG3 0.04 0.27 0.07 -0.04 2.34 2.68 1p0yB1 LYS 441 H -0.34 0.61 -0.12 -0.55 8.42 8.02 1p0yB1 LYS 441 HA -0.32 0.01 0.43 -0.75 4.32 3.69 1p0yB1 LYS 441 HB2 -0.28 0.17 0.21 -0.04 1.87 1.93 1p0yB1 LYS 441 HB3 -0.24 -0.09 0.10 -0.04 1.79 1.52 1p0yB1 LYS 441 HG2 -0.97 -0.02 0.08 -0.04 1.46 0.52 1p0yB1 LYS 441 HG3 -0.97 0.13 0.12 -0.04 1.46 0.70 1p0yB1 LYS 441 HD2 -0.21 -0.13 0.10 -0.04 1.69 1.41 1p0yB1 LYS 441 HD3 -0.28 0.07 0.07 -0.04 1.68 1.51 1p0yB1 LYS 441 HE2 -0.23 0.04 -0.07 -0.04 2.99 2.70 1p0yB1 LYS 441 HE3 -0.13 -0.17 -0.17 -0.04 2.99 2.48 1p0yB1 MET 442 H -0.21 0.48 -0.20 -0.55 8.47 8.00 1p0yB1 MET 442 HA -0.04 -0.02 0.42 -0.75 4.52 4.13 1p0yB1 MET 442 HB2 -0.28 0.18 0.28 -0.04 2.15 2.28 1p0yB1 MET 442 HB3 -0.21 -0.06 0.03 -0.04 2.03 1.74 1p0yB1 MET 442 HG2 -0.12 -0.07 0.07 -0.04 2.63 2.47 1p0yB1 MET 442 HG3 -0.21 0.21 0.08 -0.04 2.56 2.60 1p0yB1 MET 442 HE3 -0.35 -0.00 -0.13 -0.04 2.10 1.57 1p0yB1 VAL 443 H -0.02 0.65 -0.05 -0.55 8.24 8.27 1p0yB1 VAL 443 HA 0.22 -0.00 0.43 -0.75 4.13 4.02 1p0yB1 VAL 443 HB 0.09 0.05 0.11 -0.04 2.12 2.32 1p0yB1 VAL 443 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 1p0yB1 VAL 443 HG23 0.16 0.03 -0.16 -0.04 0.95 0.93 1p0yB1 LEU 444 H -0.09 0.95 0.07 -0.55 8.37 8.75 1p0yB1 LEU 444 HA -0.19 -0.04 0.39 -0.75 4.35 3.75 1p0yB1 LEU 444 HB2 -0.19 0.25 0.20 -0.04 1.64 1.86 1p0yB1 LEU 444 HB3 -0.13 0.02 0.02 -0.04 1.64 1.50 1p0yB1 LEU 444 HG -0.23 0.00 0.08 -0.04 1.64 1.45 1p0yB1 LEU 444 HD13 -0.99 -0.02 0.02 -0.04 0.93 -0.10 1p0yB1 LEU 444 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1p0yB1 GLN 445 H -0.05 0.73 -0.19 -0.55 8.47 8.41 1p0yB1 GLN 445 HA -0.02 -0.01 0.47 -0.75 4.36 4.05 1p0yB1 GLN 445 HB2 -0.01 0.19 0.20 -0.04 2.15 2.50 1p0yB1 GLN 445 HB3 0.01 -0.06 0.01 -0.04 2.02 1.93 1p0yB1 GLN 445 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.35 1p0yB1 GLN 445 HG3 -0.05 0.03 0.07 -0.04 2.39 2.40 1p0yB1 GLN 445 HE21 -0.05 -0.12 0.03 -0.04 6.97 6.79 1p0yB1 GLN 445 HE22 -0.07 0.04 0.03 -0.04 7.69 7.66 1p0yB1 GLN 446 H 0.06 0.50 -0.18 -0.55 8.47 8.30 1p0yB1 GLN 446 HA 0.03 -0.01 0.47 -0.75 4.36 4.10 1p0yB1 GLN 446 HB2 0.10 0.07 0.19 -0.04 2.15 2.48 1p0yB1 GLN 446 HB3 0.07 0.13 0.23 -0.04 2.02 2.41 1p0yB1 GLN 446 HG2 -0.02 -0.01 -0.13 -0.04 2.40 2.20 1p0yB1 GLN 446 HG3 -0.07 -0.03 0.08 -0.04 2.39 2.33 1p0yB1 GLN 446 HE21 -1.15 -0.31 0.16 -0.04 6.97 5.63 1p0yB1 GLN 446 HE22 -0.49 0.08 0.06 -0.04 7.69 7.30 1p0yB1 ILE 447 H 0.04 0.70 -0.05 -0.55 8.25 8.39 1p0yB1 ILE 447 HA 0.14 0.01 0.41 -0.75 4.18 3.98 1p0yB1 ILE 447 HB 0.00 0.13 0.15 -0.04 1.89 2.13 1p0yB1 ILE 447 HG12 0.10 -0.04 0.00 -0.04 1.49 1.52 1p0yB1 ILE 447 HG13 0.04 0.34 -0.00 -0.04 1.21 1.55 1p0yB1 ILE 447 HG23 0.14 -0.03 -0.10 -0.04 0.93 0.90 1p0yB1 ILE 447 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.78 1p0yB1 ASP 448 H 0.02 0.60 -0.06 -0.55 8.40 8.42 1p0yB1 ASP 448 HA 0.07 -0.03 0.38 -0.75 4.63 4.30 1p0yB1 ASP 448 HB2 -0.01 0.00 0.14 -0.04 2.71 2.81 1p0yB1 ASP 448 HB3 0.01 0.14 0.15 -0.04 2.70 2.96 1p0yB1 GLY 449 H 0.04 0.48 -0.40 -0.55 8.43 8.01 1p0yB1 GLY 449 HA2 0.02 -0.01 0.47 -0.51 4.01 3.98 1p0yB1 GLY 449 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 1p0yB1 ILE 450 H 0.04 0.65 0.03 -0.55 8.25 8.42 1p0yB1 ILE 450 HA -0.07 0.01 0.46 -0.75 4.18 3.82 1p0yB1 ILE 450 HB 0.00 0.11 0.24 -0.04 1.89 2.20 1p0yB1 ILE 450 HG12 -0.06 -0.06 0.06 -0.04 1.49 1.39 1p0yB1 ILE 450 HG13 -0.01 0.36 0.13 -0.04 1.21 1.65 1p0yB1 ILE 450 HG23 -0.35 -0.03 -0.07 -0.04 0.93 0.44 1p0yB1 ILE 450 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.78 1p0yB1 PHE 451 H 0.24 0.63 -0.10 -0.55 8.34 8.55 1p0yB1 PHE 451 HA -0.01 0.03 0.58 -0.75 4.62 4.47 1p0yB1 PHE 451 HB2 -0.02 0.11 0.10 -0.04 3.15 3.30 1p0yB1 PHE 451 HB3 -0.02 -0.03 0.09 -0.04 3.06 3.06 1p0yB1 PHE 451 HD2 -0.02 0.12 0.03 -0.04 7.28 7.37 1p0yB1 PHE 451 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1p0yB1 PHE 451 HZ -0.05 -0.02 -0.07 -0.04 7.32 7.13 1p0yB1 GLU 452 H 0.08 0.48 -0.19 -0.55 8.60 8.43 1p0yB1 GLU 452 HA 0.06 0.02 0.55 -0.75 4.29 4.16 1p0yB1 GLU 452 HB2 0.04 0.04 0.14 -0.04 2.09 2.27 1p0yB1 GLU 452 HB3 0.03 0.08 0.21 -0.04 1.99 2.27 1p0yB1 GLU 452 HG2 0.01 -0.02 -0.20 -0.04 2.34 2.09 1p0yB1 GLU 452 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1p0yB1 GLN 453 H -0.00 0.50 -0.24 -0.55 8.47 8.18 1p0yB1 GLN 453 HA -0.01 0.02 0.45 -0.75 4.36 4.06 1p0yB1 GLN 453 HB2 -0.04 0.28 0.26 -0.04 2.15 2.61 1p0yB1 GLN 453 HB3 -0.06 0.00 0.02 -0.04 2.02 1.94 1p0yB1 GLN 453 HG2 -0.02 -0.01 0.06 -0.04 2.40 2.38 1p0yB1 GLN 453 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.35 1p0yB1 GLN 453 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1p0yB1 GLN 453 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.62 1p0yB1 LYS 454 H -0.06 0.38 -0.13 -0.55 8.42 8.07 1p0yB1 LYS 454 HA -0.05 0.01 0.31 -0.75 4.32 3.84 1p0yB1 LYS 454 HB2 -0.03 0.11 0.16 -0.04 1.87 2.07 1p0yB1 LYS 454 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.64 1p0yB1 LYS 454 HG2 -0.15 -0.03 0.02 -0.04 1.46 1.26 1p0yB1 LYS 454 HG3 -0.26 0.21 0.08 -0.04 1.46 1.44 1p0yB1 LYS 454 HD2 -0.45 -0.01 -0.04 -0.04 1.69 1.16 1p0yB1 LYS 454 HD3 -0.83 -0.03 -0.04 -0.04 1.68 0.75 1p0yB1 LYS 454 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1p0yB1 LYS 454 HE3 0.02 0.00 -0.05 -0.04 2.99 2.93 1p0yB1 GLU 455 H 0.03 0.39 -0.47 -0.55 8.60 8.01 1p0yB1 GLU 455 HA 0.04 -0.02 0.41 -0.75 4.29 3.97 1p0yB1 GLU 455 HB2 0.03 0.21 0.16 -0.04 2.09 2.45 1p0yB1 GLU 455 HB3 0.03 -0.06 0.05 -0.04 1.99 1.96 1p0yB1 GLU 455 HG2 0.05 -0.08 0.05 -0.04 2.34 2.32 1p0yB1 GLU 455 HG3 0.08 0.31 0.13 -0.04 2.34 2.81 1p0yB1 LEU 456 H 0.01 0.42 -0.20 -0.55 8.37 8.05 1p0yB1 LEU 456 HA 0.01 0.04 0.53 -0.75 4.35 4.18 1p0yB1 LEU 456 HB2 -0.00 0.14 0.17 -0.04 1.64 1.90 1p0yB1 LEU 456 HB3 0.00 -0.06 0.09 -0.04 1.64 1.62 1p0yB1 LEU 456 HG 0.01 0.23 0.12 -0.04 1.64 1.95 1p0yB1 LEU 456 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1p0yB1 LEU 456 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1p0yB1 GLU 457 H -0.00 0.46 -0.21 -0.55 8.60 8.30 1p0yB1 GLU 457 HA -0.00 0.11 0.70 -0.75 4.29 4.34 1p0yB1 GLU 457 HB2 -0.02 0.06 0.03 -0.04 2.09 2.11 1p0yB1 GLU 457 HB3 -0.02 -0.08 0.15 -0.04 1.99 1.99 1p0yB1 GLU 457 HG2 -0.02 -0.02 -0.06 -0.04 2.34 2.20 1p0yB1 GLU 457 HG3 -0.02 0.22 -0.02 -0.04 2.34 2.49 1p0yB1 LEU 458 H 0.03 0.33 -0.62 -0.55 8.37 7.55 1p0yB1 LEU 458 HA 0.09 0.01 0.32 -0.75 4.35 4.02 1p0yB1 LEU 458 HB2 0.04 0.46 0.22 -0.04 1.64 2.32 1p0yB1 LEU 458 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 1p0yB1 LEU 458 HG 0.06 -0.13 0.11 -0.04 1.64 1.65 1p0yB1 LEU 458 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.83 1p0yB1 LEU 458 HD23 0.02 -0.02 0.08 -0.04 0.89 0.93 1p0yB1 ASP 459 H 0.04 0.11 -0.65 -0.55 8.40 7.35 1p0yB1 ASP 459 HA 0.14 0.16 0.94 -0.75 4.63 5.11 1p0yB1 ASP 459 HB2 0.03 0.04 0.01 -0.04 2.71 2.75 1p0yB1 ASP 459 HB3 0.04 -0.00 0.10 -0.04 2.70 2.79 1p0yB1 GLN 460 H -0.00 0.73 0.05 -0.55 8.47 8.71 1p0yB1 GLN 460 HA -0.03 0.08 0.57 -0.75 4.36 4.22 1p0yB1 GLN 460 HB2 -0.04 0.12 0.14 -0.04 2.15 2.33 1p0yB1 GLN 460 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 1p0yB1 GLN 460 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1p0yB1 GLN 460 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.32 1p0yB1 GLN 460 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.89 1p0yB1 GLN 460 HE22 -0.03 0.00 0.01 -0.04 7.69 7.64 1p0yB1 LEU 461 H -0.11 0.13 -0.25 -0.55 8.37 7.59 1p0yB1 LEU 461 HA -0.22 0.08 0.46 -0.75 4.35 3.92 1p0yB1 LEU 461 HB2 -0.50 0.02 -0.04 -0.04 1.64 1.07 1p0yB1 LEU 461 HB3 -0.72 -0.01 -0.21 -0.04 1.64 0.66 1p0yB1 LEU 461 HG -0.10 0.01 -0.06 -0.04 1.64 1.44 1p0yB1 LEU 461 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1p0yB1 LEU 461 HD23 -0.14 0.03 -0.03 -0.04 0.89 0.72 1p0yB1 GLU 462 H -0.24 0.20 0.06 -0.55 8.60 8.08 1p0yB1 GLU 462 HA -0.16 0.11 0.71 -0.75 4.29 4.19 1p0yB1 GLU 462 HB2 -0.09 0.01 0.12 -0.04 2.09 2.10 1p0yB1 GLU 462 HB3 -0.07 -0.04 -0.02 -0.04 1.99 1.82 1p0yB1 GLU 462 HG2 -0.08 0.09 -0.05 -0.04 2.34 2.25 1p0yB1 GLU 462 HG3 -0.10 0.00 0.08 -0.04 2.34 2.29 1p0yB1 TYR 463 H -0.06 0.12 -0.02 -0.55 8.29 7.78 1p0yB1 TYR 463 HA 0.02 0.25 0.20 -0.75 4.56 4.27 1p0yB1 TYR 463 HB2 0.02 -0.10 0.05 -0.04 3.06 2.98 1p0yB1 TYR 463 HB3 0.04 0.17 -0.16 -0.04 2.98 2.99 1p0yB1 TYR 463 HD2 -0.00 -0.02 -0.25 -0.04 7.15 6.83 1p0yB1 TYR 463 HE2 -0.01 0.10 -0.06 -0.04 6.85 6.84 1p0yB1 TYR 464 H 0.30 0.48 0.12 -0.55 8.29 8.63 1p0yB1 TYR 464 HA 0.02 0.12 0.38 -0.75 4.56 4.33 1p0yB1 TYR 464 HB2 -0.05 0.11 0.29 -0.04 3.06 3.37 1p0yB1 TYR 464 HB3 0.05 -0.06 0.24 -0.04 2.98 3.16 1p0yB1 TYR 464 HD2 -0.22 -0.00 -0.01 -0.04 7.15 6.87 1p0yB1 TYR 464 HE2 -0.34 0.01 -0.04 -0.04 6.85 6.43 1p0yB1 GLN 465 H 0.13 0.08 -0.09 -0.55 8.47 8.05 1p0yB1 GLN 465 HA -0.21 0.10 0.41 -0.75 4.36 3.91 1p0yB1 GLN 465 HB2 0.04 -0.07 0.11 -0.04 2.15 2.19 1p0yB1 GLN 465 HB3 -0.02 0.06 -0.03 -0.04 2.02 1.99 1p0yB1 GLN 465 HG2 0.10 -0.03 0.07 -0.04 2.40 2.50 1p0yB1 GLN 465 HG3 0.01 0.03 0.03 -0.04 2.39 2.43 1p0yB1 GLN 465 HE21 0.04 0.04 -0.03 -0.04 6.97 6.98 1p0yB1 GLN 465 HE22 0.12 -0.02 -0.00 -0.04 7.69 7.75 1p0yB1 GLU 466 H 0.03 0.05 -0.17 -0.55 8.60 7.97 1p0yB1 GLU 466 HA -0.02 0.03 0.33 -0.75 4.29 3.88 1p0yB1 GLU 466 HB2 0.02 -0.04 0.09 -0.04 2.09 2.13 1p0yB1 GLU 466 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 1p0yB1 GLU 466 HG2 -0.03 0.05 -0.25 -0.04 2.34 2.07 1p0yB1 GLU 466 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 1p0yB1 ARG 467 H -0.06 0.50 -0.41 -0.55 8.46 7.93 1p0yB1 ARG 467 HA -0.04 0.02 0.40 -0.75 4.34 3.97 1p0yB1 ARG 467 HB2 -0.07 0.12 0.02 -0.04 1.90 1.93 1p0yB1 ARG 467 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.74 1p0yB1 ARG 467 HG2 -0.02 -0.10 -0.08 -0.04 1.67 1.42 1p0yB1 ARG 467 HG3 -0.01 0.32 -0.25 -0.04 1.67 1.69 1p0yB1 ARG 467 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.13 1p0yB1 ARG 467 HD3 0.01 0.07 -0.03 -0.04 3.22 3.23 1p0yB1 ARG 468 H -0.22 0.42 -0.25 -0.55 8.46 7.86 1p0yB1 ARG 468 HA -0.14 0.04 0.51 -0.75 4.34 4.00 1p0yB1 ARG 468 HB2 -0.54 0.02 0.14 -0.04 1.90 1.48 1p0yB1 ARG 468 HB3 -0.20 0.11 0.19 -0.04 1.80 1.86 1p0yB1 ARG 468 HG2 -0.07 -0.01 -0.12 -0.04 1.67 1.43 1p0yB1 ARG 468 HG3 -0.09 -0.01 0.06 -0.04 1.67 1.59 1p0yB1 ARG 468 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1p0yB1 ARG 468 HD3 -0.13 -0.03 -0.01 -0.04 3.22 3.01 1p0yB1 LEU 469 H -0.08 0.39 -0.15 -0.55 8.37 7.99 1p0yB1 LEU 469 HA -0.03 0.14 0.62 -0.75 4.35 4.32 1p0yB1 LEU 469 HB2 -0.03 0.09 0.06 -0.04 1.64 1.72 1p0yB1 LEU 469 HB3 -0.02 -0.07 0.16 -0.04 1.64 1.66 1p0yB1 LEU 469 HG -0.05 0.06 -0.02 -0.04 1.64 1.59 1p0yB1 LEU 469 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1p0yB1 LEU 469 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 1p0yB1 LYS 470 H -0.04 0.33 -0.63 -0.55 8.42 7.52 1p0yB1 LYS 470 HA -0.02 0.03 0.47 -0.75 4.32 4.06 1p0yB1 LYS 470 HB2 -0.02 0.26 0.13 -0.04 1.87 2.20 1p0yB1 LYS 470 HB3 -0.01 -0.04 0.00 -0.04 1.79 1.70 1p0yB1 LYS 470 HG2 -0.03 0.16 0.02 -0.04 1.46 1.58 1p0yB1 LYS 470 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1p0yB1 LYS 470 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1p0yB1 LYS 470 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.67 1p0yB1 LYS 470 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1p0yB1 LYS 470 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1p0yB1 ASP 471 H -0.01 0.26 -0.32 -0.55 8.40 7.78 1p0yB1 ASP 471 HA -0.00 0.14 0.63 -0.75 4.63 4.64 1p0yB1 ASP 471 HB2 0.01 -0.00 0.16 -0.04 2.71 2.83 1p0yB1 ASP 471 HB3 0.01 -0.01 0.03 -0.04 2.70 2.68 1p0yB1 LEU 472 H -0.01 0.33 -0.65 -0.55 8.37 7.49 1p0yB1 LEU 472 HA -0.00 0.08 0.40 -0.75 4.35 4.07 1p0yB1 LEU 472 HB2 -0.01 0.19 0.17 -0.04 1.64 1.96 1p0yB1 LEU 472 HB3 -0.00 -0.16 -0.02 -0.04 1.64 1.42 1p0yB1 LEU 472 HG -0.01 -0.00 0.07 -0.04 1.64 1.66 1p0yB1 LEU 472 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 1p0yB1 LEU 472 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1p0yB1 GLY 473 H -0.00 0.08 0.00 -0.55 8.43 7.97 1p0yB1 GLY 473 HA2 0.00 0.02 0.18 -0.51 4.01 3.71 1p0yB1 GLY 473 HA3 0.00 0.20 0.51 -0.51 4.01 4.22 1p0yB1 LEU 474 H -0.00 0.05 0.02 -0.55 8.37 7.89 1p0yB1 LEU 474 HA 0.00 0.10 0.32 -0.75 4.35 4.02 1p0yB1 LEU 474 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 1p0yB1 LEU 474 HB3 0.00 0.02 0.03 -0.04 1.64 1.66 1p0yB1 LEU 474 HG -0.00 -0.05 0.08 -0.04 1.64 1.63 1p0yB1 LEU 474 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1p0yB1 LEU 474 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.82 1p0yB1 CYS 475 H 0.00 0.04 -0.19 -0.55 8.50 7.80 1p0yB1 CYS 475 HA 0.00 0.12 0.57 -0.75 4.58 4.52 1p0yB1 CYS 475 HB2 0.00 -0.02 0.18 -0.04 2.97 3.09 1p0yB1 CYS 475 HB3 0.00 0.05 0.13 -0.04 2.97 3.11 1p0yB1 GLY 476 H 0.01 0.39 -0.14 -0.55 8.43 8.14 1p0yB1 GLY 476 HA2 0.01 0.15 0.75 -0.51 4.01 4.40 1p0yB1 GLY 476 HA3 0.01 0.01 0.38 -0.51 4.01 3.89 1p0yB1 GLU 477 H 0.01 0.13 0.20 -0.55 8.60 8.40 1p0yB1 GLU 477 HA 0.00 0.28 0.94 -0.75 4.29 4.76 1p0yB1 GLU 477 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 1p0yB1 GLU 477 HB3 0.01 0.08 -0.03 -0.04 1.99 2.00 1p0yB1 GLU 477 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 1p0yB1 GLU 477 HG3 0.01 -0.09 -0.29 -0.04 2.34 1.93 1p0yB1 ASN 478 H 0.00 0.22 0.08 -0.55 8.53 8.28 1p0yB1 ASN 478 HA 0.01 0.18 0.62 -0.75 4.76 4.81 1p0yB1 ASN 478 HB2 0.00 0.11 0.14 -0.04 2.88 3.09 1p0yB1 ASN 478 HB3 -0.00 0.02 0.24 -0.04 2.79 3.01 1p0yB1 ASN 478 HD21 0.01 0.07 0.05 -0.04 7.03 7.12 1p0yB1 ASN 478 HD22 0.01 0.03 0.07 -0.04 7.74 7.81 1p0yB1 GLY 479 H 0.02 0.69 -0.24 -0.55 8.43 8.36 1p0yB1 GLY 479 HA2 0.03 0.03 0.24 -0.51 4.01 3.79 1p0yB1 GLY 479 HA3 0.05 0.13 0.29 -0.51 4.01 3.97 1p0yB1 ASP 480 H 0.02 0.03 -0.85 -0.55 8.40 7.05 1p0yB1 ASP 480 HA 0.05 0.08 0.45 -0.75 4.63 4.46 1p0yB1 ASP 480 HB2 0.02 0.00 0.05 -0.04 2.71 2.75 1p0yB1 ASP 480 HB3 0.01 0.01 0.07 -0.04 2.70 2.74 1p0yB1 ILE 481 H -0.01 0.39 0.09 -0.55 8.25 8.18 1p0yB1 ILE 481 HA -0.02 0.07 0.34 -0.75 4.18 3.82 1p0yB1 ILE 481 HB -0.03 0.03 0.07 -0.04 1.89 1.92 1p0yB1 ILE 481 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 1p0yB1 ILE 481 HG13 -0.01 -0.06 0.13 -0.04 1.21 1.23 1p0yB1 ILE 481 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.78 1p0yB1 ILE 481 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.87 1p0yB1 LEU 482 H -0.06 0.13 -0.58 -0.55 8.37 7.31 1p0yB1 LEU 482 HA -0.24 0.16 0.57 -0.75 4.35 4.09 1p0yB1 LEU 482 HB2 -0.13 -0.06 0.02 -0.04 1.64 1.42 1p0yB1 LEU 482 HB3 -0.47 0.05 -0.04 -0.04 1.64 1.13 1p0yB1 LEU 482 HG -0.18 -0.00 -0.05 -0.04 1.64 1.37 1p0yB1 LEU 482 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1p0yB1 LEU 482 HD23 -0.65 0.01 -0.00 -0.04 0.89 0.21 1p0yB1 GLU 483 H 0.00 0.43 0.03 -0.55 8.60 8.51 1p0yB1 GLU 483 HA 0.50 -0.02 0.48 -0.75 4.29 4.49 1p0yB1 GLU 483 HB2 0.12 0.12 0.26 -0.04 2.09 2.55 1p0yB1 GLU 483 HB3 0.21 -0.03 0.04 -0.04 1.99 2.17 1p0yB1 GLU 483 HG2 0.42 -0.04 0.11 -0.04 2.34 2.78 1p0yB1 GLU 483 HG3 0.31 0.06 0.09 -0.04 2.34 2.76 1p0yB1 ASN 484 H -0.01 0.29 -0.67 -0.55 8.53 7.60 1p0yB1 ASN 484 HA 0.08 0.09 0.63 -0.75 4.76 4.81 1p0yB1 ASN 484 HB2 -0.00 0.11 0.04 -0.04 2.88 2.98 1p0yB1 ASN 484 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 1p0yB1 ASN 484 HD21 0.02 -0.07 -0.07 -0.04 7.03 6.88 1p0yB1 ASN 484 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1p0yB1 LEU 485 H -0.05 0.00 -0.48 -0.55 8.37 7.30 1p0yB1 LEU 485 HA -0.02 0.15 0.67 -0.75 4.35 4.40 1p0yB1 LEU 485 HB2 -0.21 0.08 0.11 -0.04 1.64 1.58 1p0yB1 LEU 485 HB3 -0.10 -0.07 0.08 -0.04 1.64 1.51 1p0yB1 LEU 485 HG -0.07 0.13 -0.20 -0.04 1.64 1.46 1p0yB1 LEU 485 HD13 -0.08 -0.05 -0.01 -0.04 0.93 0.76 1p0yB1 LEU 485 HD23 -0.03 0.07 0.12 -0.04 0.89 1.02 1p0yB1 TYR 486 H -0.02 -0.04 0.08 -0.55 8.29 7.76 1p0yB1 TYR 486 HA -0.17 0.04 0.46 -0.75 4.56 4.13 1p0yB1 TYR 486 HB2 -0.18 0.00 0.28 -0.04 3.06 3.12 1p0yB1 TYR 486 HB3 -0.86 -0.03 0.04 -0.04 2.98 2.09 1p0yB1 TYR 486 HD2 -0.06 -0.01 0.03 -0.04 7.15 7.07 1p0yB1 TYR 486 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.74 1p0yB1 PHE 487 H 0.25 0.13 0.08 -0.55 8.34 8.25 1p0yB1 PHE 487 HA 0.06 0.12 0.53 -0.75 4.62 4.57 1p0yB1 PHE 487 HB2 0.05 0.04 0.02 -0.04 3.15 3.22 1p0yB1 PHE 487 HB3 0.03 -0.10 0.12 -0.04 3.06 3.07 1p0yB1 PHE 487 HD2 0.06 0.09 0.09 -0.04 7.28 7.48 1p0yB1 PHE 487 HE2 0.01 -0.00 0.03 -0.04 7.38 7.38 1p0yB1 PHE 487 HZ -0.08 -0.00 0.01 -0.04 7.32 7.21 1p0yB1 GLN 488 H 0.20 0.07 0.04 -0.55 8.47 8.23 1p0yB1 GLN 488 HA 0.07 0.13 0.13 -0.75 4.36 3.93 1p0yB1 GLN 488 HB2 0.08 -0.02 0.06 -0.04 2.15 2.23 1p0yB1 GLN 488 HB3 0.05 0.03 0.06 -0.04 2.02 2.12 1p0yB1 GLN 488 HG2 0.10 -0.04 0.09 -0.04 2.40 2.51 1p0yB1 GLN 488 HG3 0.06 -0.00 0.04 -0.04 2.39 2.44 1p0yB1 GLN 488 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1p0yB1 GLN 488 HE22 0.04 -0.02 0.01 -0.04 7.69 7.69