============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TRP 8 1.040 59.484 -2.133 58.950 -99.200 -91.000 TRP6 8 1.020 59.099 0.201 58.647 -99.200 -91.000 PHE 15 1.000 55.877 2.760 50.195 -99.200 -91.000 HIS 37 0.900 36.743 17.219 66.759 -99.200 -91.000 TRP 39 1.040 33.616 20.846 68.429 -99.200 -91.000 TRP6 39 1.020 35.706 22.033 68.547 -99.200 -91.000 PHE 47 1.000 32.817 20.516 80.297 -99.200 -91.000 TYR 64 0.840 26.465 5.026 70.644 -99.200 -91.000 HIS 94 0.900 34.199 26.704 70.775 -99.200 -91.000 TYR 97 0.840 33.398 21.962 75.462 -99.200 -91.000 HIS 113 0.900 37.170 31.707 84.746 -99.200 -91.000 PHE 114 1.000 39.059 28.068 79.624 -99.200 -91.000 TRP 117 1.040 39.753 22.137 79.968 -99.200 -91.000 TRP6 117 1.020 39.385 19.976 79.129 -99.200 -91.000 TRP 120 1.040 44.094 15.585 80.775 -99.200 -91.000 TRP6 120 1.020 43.703 16.029 78.487 -99.200 -91.000 PHE 130 1.000 39.943 29.267 74.663 -99.200 -91.000 PHE 135 1.000 28.908 27.544 69.681 -99.200 -91.000 HIS 137 0.900 25.444 34.231 75.954 -99.200 -91.000 PHE 144 1.000 22.451 39.116 62.435 -99.200 -91.000 HIS 148 0.900 22.607 42.372 68.008 -99.200 -91.000 PHE 156 1.000 28.399 38.549 76.596 -99.200 -91.000 TRP 157 1.040 28.125 38.094 71.417 -99.200 -91.000 TRP6 157 1.020 28.537 35.914 72.324 -99.200 -91.000 HIS 160 0.900 33.801 34.484 74.890 -99.200 -91.000 TYR 170 0.840 46.787 29.962 81.521 -99.200 -91.000 PHE 171 1.000 44.280 27.320 76.727 -99.200 -91.000 TRP 184 1.040 31.745 29.662 62.675 -99.200 -91.000 TRP6 184 1.020 29.875 28.969 63.956 -99.200 -91.000 HIS 219 0.900 54.100 33.055 75.183 -99.200 -91.000 HIS 220 0.900 46.275 34.441 70.621 -99.200 -91.000 PHE 229 1.000 24.296 25.645 53.993 -99.200 -91.000 TYR 236 0.840 24.623 38.664 55.461 -99.200 -91.000 PHE 243 1.000 34.519 40.287 57.219 -99.200 -91.000 TYR 244 0.840 35.872 35.579 58.981 -99.200 -91.000 TYR 247 0.840 40.086 40.963 60.289 -99.200 -91.000 HIS 261 0.900 32.607 26.155 58.404 -99.200 -91.000 PHE 262 1.000 35.479 27.231 52.367 -99.200 -91.000 HIS 263 0.900 29.847 28.526 47.529 -99.200 -91.000 TYR 278 0.840 48.073 36.564 48.021 -99.200 -91.000 HIS 285 0.900 38.112 24.348 62.563 -99.200 -91.000 TRP 292 1.040 23.615 19.108 57.012 -99.200 -91.000 TRP6 292 1.020 23.840 20.141 59.142 -99.200 -91.000 HIS 296 0.900 27.521 13.306 58.569 -99.200 -91.000 HIS 314 0.900 53.225 22.570 47.855 -99.200 -91.000 PHE 317 1.000 57.105 18.454 58.024 -99.200 -91.000 HIS 321 0.900 49.393 26.132 63.514 -99.200 -91.000 PHE 326 1.000 35.578 14.133 63.649 -99.200 -91.000 PHE 327 1.000 29.450 19.774 65.452 -99.200 -91.000 TRP 337 1.040 37.395 13.404 69.655 -99.200 -91.000 TRP6 337 1.020 36.617 13.243 71.848 -99.200 -91.000 TYR 368 0.840 50.941 17.869 32.132 -99.200 -91.000 TRP 383 1.040 48.594 2.930 51.928 -99.200 -91.000 TRP6 383 1.020 47.288 3.289 53.866 -99.200 -91.000 TRP 387 1.040 48.033 2.941 60.134 -99.200 -91.000 TRP6 387 1.020 47.852 5.122 61.131 -99.200 -91.000 TYR 390 0.840 53.069 7.363 63.235 -99.200 -91.000 HIS 394 0.900 54.115 7.161 67.853 -99.200 -91.000 TRP 402 1.040 40.681 1.277 65.918 -99.200 -91.000 TRP6 402 1.020 38.534 2.280 66.232 -99.200 -91.000 TYR 409 0.840 36.061 4.867 78.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de5A1 THR 10 HA 0.03 -0.09 0.21 -0.75 4.39 3.79 1de5A1 THR 10 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1de5A1 THR 10 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1de5A1 THR 11 H 0.02 0.10 0.14 -0.55 8.28 7.98 1de5A1 THR 11 HA 0.01 0.15 0.47 -0.75 4.39 4.27 1de5A1 THR 11 HB 0.01 -0.50 -0.03 -0.04 4.32 3.76 1de5A1 THR 11 HG23 0.00 -0.02 0.10 -0.04 1.22 1.25 1de5A1 GLN 12 H 0.02 0.21 0.22 -0.55 8.47 8.37 1de5A1 GLN 12 HA 0.03 0.15 0.41 -0.75 4.36 4.20 1de5A1 GLN 12 HB2 0.02 -0.05 0.21 -0.04 2.15 2.28 1de5A1 GLN 12 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 1de5A1 GLN 12 HG2 0.02 0.04 0.10 -0.04 2.40 2.51 1de5A1 GLN 12 HG3 0.01 0.05 0.13 -0.04 2.39 2.54 1de5A1 GLN 12 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 1de5A1 GLN 12 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 1de5A1 LEU 13 H 0.02 0.08 -0.17 -0.55 8.37 7.76 1de5A1 LEU 13 HA 0.06 0.08 0.34 -0.75 4.35 4.07 1de5A1 LEU 13 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 1de5A1 LEU 13 HB3 -0.00 -0.01 -0.05 -0.04 1.64 1.54 1de5A1 LEU 13 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 1de5A1 LEU 13 HD13 -0.04 0.05 -0.03 -0.04 0.93 0.87 1de5A1 LEU 13 HD23 -0.06 0.01 -0.30 -0.04 0.89 0.50 1de5A1 GLU 14 H 0.04 0.05 -0.53 -0.55 8.60 7.61 1de5A1 GLU 14 HA 0.12 0.11 0.50 -0.75 4.29 4.27 1de5A1 GLU 14 HB2 0.02 -0.14 0.13 -0.04 2.09 2.07 1de5A1 GLU 14 HB3 0.06 0.17 0.11 -0.04 1.99 2.29 1de5A1 GLU 14 HG2 0.05 0.00 0.04 -0.04 2.34 2.39 1de5A1 GLU 14 HG3 0.13 0.03 -0.04 -0.04 2.34 2.41 1de5A1 GLN 15 H 0.07 0.55 -0.17 -0.55 8.47 8.37 1de5A1 GLN 15 HA 0.07 0.04 0.38 -0.75 4.36 4.10 1de5A1 GLN 15 HB2 0.04 0.06 0.23 -0.04 2.15 2.44 1de5A1 GLN 15 HB3 0.04 -0.03 0.04 -0.04 2.02 2.02 1de5A1 GLN 15 HG2 0.04 -0.02 -0.01 -0.04 2.40 2.37 1de5A1 GLN 15 HG3 0.04 0.08 -0.10 -0.04 2.39 2.37 1de5A1 GLN 15 HE21 0.02 -0.11 -0.06 -0.04 6.97 6.78 1de5A1 GLN 15 HE22 0.02 0.33 -0.31 -0.04 7.69 7.69 1de5A1 ALA 16 H 0.08 0.76 0.06 -0.55 8.40 8.75 1de5A1 ALA 16 HA 0.05 0.00 0.34 -0.75 4.34 3.98 1de5A1 ALA 16 HB3 0.07 -0.00 0.09 -0.04 1.41 1.53 1de5A1 TRP 17 H 0.27 0.42 -0.64 -0.55 7.97 7.47 1de5A1 TRP 17 HA 0.05 -0.04 0.30 -0.75 4.62 4.18 1de5A1 TRP 17 HB2 0.03 0.02 0.07 -0.04 3.23 3.31 1de5A1 TRP 17 HB3 0.02 0.16 0.23 -0.04 3.23 3.60 1de5A1 TRP 17 HD1 0.02 0.05 -0.03 -0.04 7.22 7.21 1de5A1 TRP 17 HE1 0.02 -0.00 -0.04 -0.04 10.20 10.13 1de5A1 TRP 17 HE3 0.06 0.03 -0.08 -0.04 7.59 7.56 1de5A1 TRP 17 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 1de5A1 TRP 17 HZ3 0.06 0.02 -0.02 -0.04 7.13 7.15 1de5A1 TRP 17 HH2 0.04 -0.02 -0.25 -0.04 7.19 6.92 1de5A1 GLU 18 H 0.19 0.68 -0.01 -0.55 8.60 8.92 1de5A1 GLU 18 HA -0.30 -0.01 0.51 -0.75 4.29 3.74 1de5A1 GLU 18 HB2 0.07 0.17 0.26 -0.04 2.09 2.55 1de5A1 GLU 18 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 1de5A1 GLU 18 HG2 0.29 0.09 0.07 -0.04 2.34 2.74 1de5A1 GLU 18 HG3 0.10 -0.03 0.02 -0.04 2.34 2.40 1de5A1 LEU 19 H 0.01 0.65 -0.11 -0.55 8.37 8.37 1de5A1 LEU 19 HA -0.05 0.03 0.37 -0.75 4.35 3.94 1de5A1 LEU 19 HB2 -0.00 0.11 0.13 -0.04 1.64 1.83 1de5A1 LEU 19 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.55 1de5A1 LEU 19 HG 0.01 0.13 0.01 -0.04 1.64 1.74 1de5A1 LEU 19 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1de5A1 LEU 19 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.83 1de5A1 ALA 20 H -0.04 0.49 -0.22 -0.55 8.40 8.08 1de5A1 ALA 20 HA -0.04 -0.01 0.53 -0.75 4.34 4.07 1de5A1 ALA 20 HB3 0.14 0.03 0.12 -0.04 1.41 1.67 1de5A1 LYS 21 H -0.34 0.59 -0.15 -0.55 8.42 7.98 1de5A1 LYS 21 HA -0.38 -0.07 0.43 -0.75 4.32 3.54 1de5A1 LYS 21 HB2 -1.09 0.12 0.19 -0.04 1.87 1.04 1de5A1 LYS 21 HB3 -0.37 0.14 0.21 -0.04 1.79 1.73 1de5A1 LYS 21 HG2 -0.23 0.00 -0.04 -0.04 1.46 1.16 1de5A1 LYS 21 HG3 -0.51 -0.13 0.12 -0.04 1.46 0.90 1de5A1 LYS 21 HD2 -0.26 -0.01 0.02 -0.04 1.69 1.39 1de5A1 LYS 21 HD3 -0.22 0.03 0.03 -0.04 1.68 1.48 1de5A1 LYS 21 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.88 1de5A1 LYS 21 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.89 1de5A1 GLN 22 H -0.14 0.47 -0.33 -0.55 8.47 7.92 1de5A1 GLN 22 HA -0.07 0.04 0.52 -0.75 4.36 4.09 1de5A1 GLN 22 HB2 -0.07 0.13 0.19 -0.04 2.15 2.36 1de5A1 GLN 22 HB3 -0.05 -0.05 0.03 -0.04 2.02 1.91 1de5A1 GLN 22 HG2 -0.06 -0.05 0.02 -0.04 2.40 2.26 1de5A1 GLN 22 HG3 -0.09 0.25 0.11 -0.04 2.39 2.61 1de5A1 GLN 22 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.84 1de5A1 GLN 22 HE22 -0.05 0.06 -0.05 -0.04 7.69 7.62 1de5A1 ARG 23 H -0.10 0.56 0.14 -0.55 8.46 8.51 1de5A1 ARG 23 HA -0.12 0.01 0.46 -0.75 4.34 3.93 1de5A1 ARG 23 HB2 -0.27 0.00 0.25 -0.04 1.90 1.84 1de5A1 ARG 23 HB3 -0.32 -0.01 0.06 -0.04 1.80 1.49 1de5A1 ARG 23 HG2 -0.10 0.16 0.19 -0.04 1.67 1.88 1de5A1 ARG 23 HG3 -0.13 -0.05 0.06 -0.04 1.67 1.52 1de5A1 ARG 23 HD2 -0.09 -0.02 0.07 -0.04 3.22 3.14 1de5A1 ARG 23 HD3 -0.08 -0.03 0.05 -0.04 3.22 3.12 1de5A1 PHE 24 H -0.02 0.85 -0.08 -0.55 8.34 8.54 1de5A1 PHE 24 HA -0.01 0.01 0.48 -0.75 4.62 4.35 1de5A1 PHE 24 HB2 -0.07 0.06 0.08 -0.04 3.15 3.18 1de5A1 PHE 24 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.94 1de5A1 PHE 24 HD2 0.00 0.07 -0.01 -0.04 7.28 7.30 1de5A1 PHE 24 HE2 0.09 0.11 -0.24 -0.04 7.38 7.30 1de5A1 PHE 24 HZ 0.22 -0.06 -0.36 -0.04 7.32 7.08 1de5A1 ALA 25 H 0.03 0.44 -0.10 -0.55 8.40 8.22 1de5A1 ALA 25 HA 0.04 0.08 0.49 -0.75 4.34 4.19 1de5A1 ALA 25 HB3 -0.01 -0.01 0.18 -0.04 1.41 1.53 1de5A1 ALA 26 H -0.02 0.48 -0.40 -0.55 8.40 7.91 1de5A1 ALA 26 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 1de5A1 ALA 26 HB3 -0.04 0.03 0.16 -0.04 1.41 1.51 1de5A1 VAL 27 H 0.01 0.31 -0.10 -0.55 8.24 7.91 1de5A1 VAL 27 HA 0.01 0.09 0.70 -0.75 4.13 4.18 1de5A1 VAL 27 HB 0.04 -0.07 0.20 -0.04 2.12 2.25 1de5A1 VAL 27 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 1de5A1 VAL 27 HG23 0.14 0.02 -0.00 -0.04 0.95 1.06 1de5A1 GLY 28 H 0.03 0.42 -0.76 -0.55 8.43 7.58 1de5A1 GLY 28 HA2 0.03 0.02 0.26 -0.51 4.01 3.82 1de5A1 GLY 28 HA3 0.03 0.01 0.49 -0.51 4.01 4.03 1de5A1 ILE 29 H 0.10 0.80 0.03 -0.55 8.25 8.63 1de5A1 ILE 29 HA 0.05 0.20 1.05 -0.75 4.18 4.72 1de5A1 ILE 29 HB 0.27 -0.01 0.01 -0.04 1.89 2.13 1de5A1 ILE 29 HG12 0.09 -0.02 -0.53 -0.04 1.49 0.99 1de5A1 ILE 29 HG13 0.15 0.17 -0.19 -0.04 1.21 1.30 1de5A1 ILE 29 HG23 -0.07 -0.04 -0.29 -0.04 0.93 0.49 1de5A1 ILE 29 HD13 0.02 0.01 -0.22 -0.04 0.88 0.64 1de5A1 ASP 30 H 0.02 0.28 0.09 -0.55 8.40 8.25 1de5A1 ASP 30 HA 0.01 0.15 0.79 -0.75 4.63 4.83 1de5A1 ASP 30 HB2 0.02 0.12 0.05 -0.04 2.71 2.87 1de5A1 ASP 30 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 1de5A1 VAL 31 H -0.03 0.32 0.10 -0.55 8.24 8.08 1de5A1 VAL 31 HA -0.01 0.12 0.36 -0.75 4.13 3.85 1de5A1 VAL 31 HB -0.06 0.03 0.03 -0.04 2.12 2.07 1de5A1 VAL 31 HG13 -0.12 0.05 -0.06 -0.04 0.97 0.79 1de5A1 VAL 31 HG23 -0.43 0.02 0.11 -0.04 0.95 0.61 1de5A1 GLU 32 H 0.11 0.12 -0.09 -0.55 8.60 8.19 1de5A1 GLU 32 HA 0.30 0.10 0.36 -0.75 4.29 4.31 1de5A1 GLU 32 HB2 0.11 -0.03 0.02 -0.04 2.09 2.15 1de5A1 GLU 32 HB3 0.12 0.07 -0.03 -0.04 1.99 2.11 1de5A1 GLU 32 HG2 0.31 -0.07 0.04 -0.04 2.34 2.58 1de5A1 GLU 32 HG3 0.17 0.03 0.02 -0.04 2.34 2.52 1de5A1 GLU 33 H 0.07 0.10 -0.51 -0.55 8.60 7.72 1de5A1 GLU 33 HA 0.05 0.07 0.51 -0.75 4.29 4.17 1de5A1 GLU 33 HB2 0.04 -0.08 0.07 -0.04 2.09 2.08 1de5A1 GLU 33 HB3 0.04 0.19 0.18 -0.04 1.99 2.36 1de5A1 GLU 33 HG2 0.03 -0.01 0.02 -0.04 2.34 2.33 1de5A1 GLU 33 HG3 0.04 0.05 -0.18 -0.04 2.34 2.20 1de5A1 ALA 34 H 0.06 0.39 -0.10 -0.55 8.40 8.19 1de5A1 ALA 34 HA 0.04 0.08 0.38 -0.75 4.34 4.09 1de5A1 ALA 34 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1de5A1 LEU 35 H 0.15 0.52 -0.03 -0.55 8.37 8.46 1de5A1 LEU 35 HA 0.12 0.01 0.39 -0.75 4.35 4.12 1de5A1 LEU 35 HB2 0.16 0.03 0.11 -0.04 1.64 1.91 1de5A1 LEU 35 HB3 0.22 0.03 0.01 -0.04 1.64 1.86 1de5A1 LEU 35 HG 0.29 0.09 0.04 -0.04 1.64 2.03 1de5A1 LEU 35 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1de5A1 LEU 35 HD23 0.25 0.00 -0.05 -0.04 0.89 1.05 1de5A1 ARG 36 H 0.10 0.35 -0.36 -0.55 8.46 7.99 1de5A1 ARG 36 HA 0.08 0.01 0.28 -0.75 4.34 3.95 1de5A1 ARG 36 HB2 0.04 0.15 0.17 -0.04 1.90 2.22 1de5A1 ARG 36 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.72 1de5A1 ARG 36 HG2 0.03 -0.04 0.04 -0.04 1.67 1.67 1de5A1 ARG 36 HG3 0.06 0.23 0.12 -0.04 1.67 2.03 1de5A1 ARG 36 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1de5A1 ARG 36 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 1de5A1 GLN 37 H 0.07 0.49 -0.13 -0.55 8.47 8.35 1de5A1 GLN 37 HA 0.02 0.01 0.46 -0.75 4.36 4.10 1de5A1 GLN 37 HB2 0.10 0.12 0.21 -0.04 2.15 2.53 1de5A1 GLN 37 HB3 0.27 -0.05 0.04 -0.04 2.02 2.23 1de5A1 GLN 37 HG2 0.03 0.07 0.11 -0.04 2.40 2.57 1de5A1 GLN 37 HG3 0.08 -0.06 -0.01 -0.04 2.39 2.36 1de5A1 GLN 37 HE21 0.12 -0.02 0.02 -0.04 6.97 7.04 1de5A1 GLN 37 HE22 0.14 0.00 0.01 -0.04 7.69 7.81 1de5A1 LEU 38 H 0.07 0.59 -0.10 -0.55 8.37 8.38 1de5A1 LEU 38 HA 0.04 -0.01 0.32 -0.75 4.35 3.95 1de5A1 LEU 38 HB2 -0.17 -0.07 0.05 -0.04 1.64 1.40 1de5A1 LEU 38 HB3 -0.19 0.10 0.07 -0.04 1.64 1.58 1de5A1 LEU 38 HG -0.33 0.08 -0.10 -0.04 1.64 1.26 1de5A1 LEU 38 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 1de5A1 LEU 38 HD23 -0.76 -0.05 -0.06 -0.04 0.89 -0.01 1de5A1 ASP 39 H 0.17 0.37 -0.51 -0.55 8.40 7.88 1de5A1 ASP 39 HA 0.20 0.08 0.51 -0.75 4.63 4.68 1de5A1 ASP 39 HB2 0.12 0.18 0.12 -0.04 2.71 3.08 1de5A1 ASP 39 HB3 0.11 -0.06 0.17 -0.04 2.70 2.89 1de5A1 ARG 40 H 0.13 0.71 -0.50 -0.55 8.46 8.24 1de5A1 ARG 40 HA 0.05 0.17 0.96 -0.75 4.34 4.76 1de5A1 ARG 40 HB2 -0.01 0.04 0.08 -0.04 1.90 1.97 1de5A1 ARG 40 HB3 -0.06 -0.06 0.18 -0.04 1.80 1.81 1de5A1 ARG 40 HG2 -0.08 -0.01 -0.06 -0.04 1.67 1.49 1de5A1 ARG 40 HG3 -0.06 0.13 -0.02 -0.04 1.67 1.68 1de5A1 ARG 40 HD2 -0.23 -0.07 -0.03 -0.04 3.22 2.86 1de5A1 ARG 40 HD3 -0.52 -0.04 0.01 -0.04 3.22 2.63 1de5A1 LEU 41 H 0.13 0.38 -0.28 -0.55 8.37 8.05 1de5A1 LEU 41 HA 0.09 0.20 0.89 -0.75 4.35 4.78 1de5A1 LEU 41 HB2 0.07 0.10 0.22 -0.04 1.64 1.98 1de5A1 LEU 41 HB3 0.01 -0.09 0.05 -0.04 1.64 1.57 1de5A1 LEU 41 HG 0.30 0.02 -0.32 -0.04 1.64 1.61 1de5A1 LEU 41 HD13 -0.05 -0.05 -0.12 -0.04 0.93 0.68 1de5A1 LEU 41 HD23 -0.19 0.00 -0.08 -0.04 0.89 0.58 1de5A1 PRO 42 HA 0.03 0.29 0.35 -0.51 4.44 4.59 1de5A1 PRO 42 HB2 0.03 -0.10 -0.42 -0.04 2.28 1.75 1de5A1 PRO 42 HB3 0.02 0.02 -0.25 -0.04 2.02 1.77 1de5A1 PRO 42 HG2 0.05 -0.01 -0.04 -0.04 2.03 1.99 1de5A1 PRO 42 HG3 0.04 0.05 -0.08 -0.04 2.03 2.00 1de5A1 PRO 42 HD2 0.05 0.15 0.16 -0.04 3.68 4.00 1de5A1 PRO 42 HD3 0.07 0.16 -0.48 -0.04 3.65 3.36 1de5A1 VAL 43 H 0.01 0.48 0.12 -0.55 8.24 8.29 1de5A1 VAL 43 HA 0.02 0.25 0.84 -0.75 4.13 4.49 1de5A1 VAL 43 HB 0.01 0.08 0.13 -0.04 2.12 2.30 1de5A1 VAL 43 HG13 0.02 -0.04 -0.25 -0.04 0.97 0.66 1de5A1 VAL 43 HG23 0.02 0.02 -0.18 -0.04 0.95 0.78 1de5A1 SER 44 H 0.03 0.57 0.13 -0.55 8.46 8.64 1de5A1 SER 44 HA -0.02 -0.03 0.49 -0.75 4.49 4.17 1de5A1 SER 44 HB2 0.05 0.11 -0.08 -0.04 3.95 3.99 1de5A1 SER 44 HB3 0.04 -0.12 0.06 -0.04 3.93 3.87 1de5A1 MET 45 H -0.12 0.68 0.34 -0.55 8.47 8.83 1de5A1 MET 45 HA -0.05 0.02 0.78 -0.75 4.52 4.51 1de5A1 MET 45 HB2 -0.41 0.02 0.14 -0.04 2.15 1.86 1de5A1 MET 45 HB3 -0.45 -0.07 0.09 -0.04 2.03 1.57 1de5A1 MET 45 HG2 -0.10 -0.05 -0.04 -0.04 2.63 2.40 1de5A1 MET 45 HG3 -0.12 0.17 0.05 -0.04 2.56 2.61 1de5A1 MET 45 HE3 -0.57 -0.04 -0.06 -0.04 2.10 1.40 1de5A1 HIS 46 H 0.19 0.10 0.16 -0.55 8.41 8.32 1de5A1 HIS 46 HA -0.77 0.12 0.63 -0.75 4.63 3.86 1de5A1 HIS 46 HB2 -3.94 -0.15 0.00 -0.04 3.26 -0.87 1de5A1 HIS 46 HB3 -1.26 0.28 0.12 -0.04 3.20 2.29 1de5A1 HIS 46 HD2 -1.19 0.00 -0.07 -0.04 6.97 5.67 1de5A1 HIS 46 HE1 -1.11 0.06 -0.03 -0.04 7.75 6.62 1de5A1 CYS 47 H -0.35 0.64 0.32 -0.55 8.50 8.57 1de5A1 CYS 47 HA -0.07 0.18 0.55 -0.75 4.58 4.48 1de5A1 CYS 47 HB2 -0.27 -0.02 0.06 -0.04 2.97 2.69 1de5A1 CYS 47 HB3 -0.31 0.19 0.10 -0.04 2.97 2.90 1de5A1 TRP 48 H 0.12 0.17 -0.08 -0.55 7.97 7.64 1de5A1 TRP 48 HA -0.04 0.01 0.25 -0.75 4.62 4.08 1de5A1 TRP 48 HB2 -0.09 -0.05 0.05 -0.04 3.23 3.09 1de5A1 TRP 48 HB3 -0.03 0.03 0.02 -0.04 3.23 3.21 1de5A1 TRP 48 HD1 -0.30 0.01 -0.31 -0.04 7.22 6.58 1de5A1 TRP 48 HE1 0.15 -0.03 -0.19 -0.04 10.20 10.09 1de5A1 TRP 48 HE3 -0.11 -0.08 0.03 -0.04 7.59 7.39 1de5A1 TRP 48 HZ2 -0.25 0.03 -0.05 -0.04 7.44 7.13 1de5A1 TRP 48 HZ3 -0.06 0.10 -0.32 -0.04 7.13 6.81 1de5A1 TRP 48 HH2 -0.09 0.09 -0.13 -0.04 7.19 7.01 1de5A1 GLN 49 H -0.50 0.31 -0.65 -0.55 8.47 7.09 1de5A1 GLN 49 HA -0.17 0.05 0.60 -0.75 4.36 4.08 1de5A1 GLN 49 HB2 -0.50 0.23 0.13 -0.04 2.15 1.97 1de5A1 GLN 49 HB3 -1.57 0.13 0.04 -0.04 2.02 0.58 1de5A1 GLN 49 HG2 -1.16 -0.01 -0.07 -0.04 2.40 1.12 1de5A1 GLN 49 HG3 -1.41 0.05 -0.16 -0.04 2.39 0.83 1de5A1 GLN 49 HE21 -0.05 0.14 0.04 -0.04 6.97 7.05 1de5A1 GLN 49 HE22 -0.28 0.01 0.10 -0.04 7.69 7.48 1de5A1 GLY 50 H -0.06 0.66 -0.04 -0.55 8.43 8.44 1de5A1 GLY 50 HA2 -0.46 0.05 0.35 -0.51 4.01 3.45 1de5A1 GLY 50 HA3 0.34 0.07 0.31 -0.51 4.01 4.22 1de5A1 ASP 51 H 0.13 0.03 -0.31 -0.55 8.40 7.70 1de5A1 ASP 51 HA 0.11 0.23 0.85 -0.75 4.63 5.06 1de5A1 ASP 51 HB2 0.15 0.18 0.15 -0.04 2.71 3.15 1de5A1 ASP 51 HB3 0.25 0.04 -0.15 -0.04 2.70 2.80 1de5A1 ASP 52 H 0.05 0.27 -0.13 -0.55 8.40 8.04 1de5A1 ASP 52 HA 0.09 0.02 0.30 -0.75 4.63 4.29 1de5A1 ASP 52 HB2 0.07 0.22 -0.10 -0.04 2.71 2.87 1de5A1 ASP 52 HB3 0.08 -0.06 0.16 -0.04 2.70 2.84 1de5A1 VAL 53 H 0.18 0.38 -0.12 -0.55 8.24 8.13 1de5A1 VAL 53 HA 0.28 -0.15 0.20 -0.75 4.13 3.71 1de5A1 VAL 53 HB -0.16 0.14 -0.02 -0.04 2.12 2.03 1de5A1 VAL 53 HG13 -0.38 -0.03 -0.06 -0.04 0.97 0.46 1de5A1 VAL 53 HG23 -0.66 -0.03 -0.45 -0.04 0.95 -0.23 1de5A1 SER 54 H 0.09 0.36 -0.51 -0.55 8.46 7.86 1de5A1 SER 54 HA 0.00 0.05 0.39 -0.75 4.49 4.18 1de5A1 SER 54 HB2 0.02 -0.09 0.08 -0.04 3.95 3.93 1de5A1 SER 54 HB3 0.02 0.37 0.20 -0.04 3.93 4.47 1de5A1 GLY 55 H -0.34 -0.07 -0.20 -0.55 8.43 7.27 1de5A1 GLY 55 HA2 -1.72 -0.10 0.06 -0.51 4.01 1.74 1de5A1 GLY 55 HA3 -0.51 0.10 0.35 -0.51 4.01 3.44 1de5A1 PHE 56 H -0.31 0.83 0.35 -0.55 8.34 8.65 1de5A1 PHE 56 HA -0.04 0.22 0.91 -0.75 4.62 4.95 1de5A1 PHE 56 HB2 0.01 0.22 0.07 -0.04 3.15 3.41 1de5A1 PHE 56 HB3 0.01 -0.03 0.11 -0.04 3.06 3.11 1de5A1 PHE 56 HD2 0.15 0.31 -0.24 -0.04 7.28 7.46 1de5A1 PHE 56 HE2 0.51 0.04 -0.27 -0.04 7.38 7.62 1de5A1 PHE 56 HZ 0.42 -0.03 -0.36 -0.04 7.32 7.31 1de5A1 GLU 57 H -0.02 0.05 0.21 -0.55 8.60 8.29 1de5A1 GLU 57 HA 0.03 0.03 0.44 -0.75 4.29 4.03 1de5A1 GLU 57 HB2 -0.03 -0.08 0.25 -0.04 2.09 2.18 1de5A1 GLU 57 HB3 -0.02 0.11 0.02 -0.04 1.99 2.05 1de5A1 GLU 57 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 1de5A1 GLU 57 HG3 0.02 -0.04 0.08 -0.04 2.34 2.35 1de5A1 ASN 58 H -0.03 0.10 -0.31 -0.55 8.53 7.74 1de5A1 ASN 58 HA 0.00 0.11 0.54 -0.75 4.76 4.66 1de5A1 ASN 58 HB2 -0.02 -0.04 -0.22 -0.04 2.88 2.55 1de5A1 ASN 58 HB3 -0.02 0.02 0.09 -0.04 2.79 2.83 1de5A1 ASN 58 HD21 -0.02 -0.06 0.09 -0.04 7.03 6.99 1de5A1 ASN 58 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 1de5A1 PRO 59 HA 0.01 0.14 0.17 -0.51 4.44 4.26 1de5A1 PRO 59 HB2 0.08 -0.07 0.01 -0.04 2.28 2.26 1de5A1 PRO 59 HB3 0.14 0.09 0.08 -0.04 2.02 2.29 1de5A1 PRO 59 HG2 0.08 -0.02 0.06 -0.04 2.03 2.11 1de5A1 PRO 59 HG3 0.18 0.02 0.11 -0.04 2.03 2.30 1de5A1 PRO 59 HD2 0.03 0.10 -0.03 -0.04 3.68 3.74 1de5A1 PRO 59 HD3 0.05 0.08 -0.89 -0.04 3.65 2.85 1de5A1 GLU 60 H 0.02 0.15 -0.07 -0.55 8.60 8.16 1de5A1 GLU 60 HA 0.03 0.27 1.09 -0.75 4.29 4.92 1de5A1 GLU 60 HB2 0.03 0.04 -0.00 -0.04 2.09 2.12 1de5A1 GLU 60 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1de5A1 GLU 60 HG2 0.03 0.05 0.24 -0.04 2.34 2.62 1de5A1 GLU 60 HG3 0.03 0.04 0.09 -0.04 2.34 2.47 1de5A1 GLY 61 H 0.02 -0.04 0.17 -0.55 8.43 8.04 1de5A1 GLY 61 HA2 0.01 -0.05 0.27 -0.51 4.01 3.72 1de5A1 GLY 61 HA3 0.00 0.41 1.23 -0.51 4.01 5.15 1de5A1 SER 62 H 0.03 -0.10 0.10 -0.55 8.46 7.94 1de5A1 SER 62 HA 0.04 -0.11 0.54 -0.75 4.49 4.21 1de5A1 SER 62 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.90 1de5A1 SER 62 HB3 0.02 -0.02 -0.59 -0.04 3.93 3.31 1de5A1 LEU 63 H 0.05 0.08 0.16 -0.55 8.37 8.12 1de5A1 LEU 63 HA 0.11 0.10 0.46 -0.75 4.35 4.26 1de5A1 LEU 63 HB2 0.05 -0.00 0.17 -0.04 1.64 1.82 1de5A1 LEU 63 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 1de5A1 LEU 63 HG 0.01 0.18 -0.04 -0.04 1.64 1.75 1de5A1 LEU 63 HD13 -0.06 -0.02 -0.20 -0.04 0.93 0.61 1de5A1 LEU 63 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.77 1de5A1 THR 64 H 0.21 0.17 0.29 -0.55 8.28 8.40 1de5A1 THR 64 HA 0.07 0.19 0.89 -0.75 4.39 4.79 1de5A1 THR 64 HB 0.08 0.20 -0.38 -0.04 4.32 4.18 1de5A1 THR 64 HG23 0.13 0.01 0.05 -0.04 1.22 1.36 1de5A1 GLY 65 H 0.04 0.22 0.17 -0.55 8.43 8.32 1de5A1 GLY 65 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 1de5A1 GLY 65 HA3 0.11 0.16 0.78 -0.51 4.01 4.55 1de5A1 GLY 66 H 0.05 0.12 -0.08 -0.55 8.43 7.98 1de5A1 GLY 66 HA2 0.03 0.28 0.33 -0.51 4.01 4.14 1de5A1 GLY 66 HA3 0.06 0.17 0.82 -0.51 4.01 4.55 1de5A1 ILE 67 H 0.06 0.14 -0.18 -0.55 8.25 7.72 1de5A1 ILE 67 HA 0.26 0.21 0.83 -0.75 4.18 4.72 1de5A1 ILE 67 HB 0.26 0.03 -0.08 -0.04 1.89 2.05 1de5A1 ILE 67 HG12 -0.08 -0.09 -0.15 -0.04 1.49 1.13 1de5A1 ILE 67 HG13 -0.11 0.01 -0.37 -0.04 1.21 0.70 1de5A1 ILE 67 HG23 -0.24 0.02 -0.28 -0.04 0.93 0.39 1de5A1 ILE 67 HD13 -0.72 0.01 -0.15 -0.04 0.88 -0.03 1de5A1 GLN 68 H 0.43 0.33 0.13 -0.55 8.47 8.82 1de5A1 GLN 68 HA 0.20 0.16 0.69 -0.75 4.36 4.65 1de5A1 GLN 68 HB2 0.33 -0.01 -0.24 -0.04 2.15 2.19 1de5A1 GLN 68 HB3 0.16 0.06 0.00 -0.04 2.02 2.20 1de5A1 GLN 68 HG2 0.13 0.07 -0.72 -0.04 2.40 1.84 1de5A1 GLN 68 HG3 0.25 -0.01 -0.26 -0.04 2.39 2.32 1de5A1 GLN 68 HE21 -0.07 -0.01 -0.09 -0.04 6.97 6.76 1de5A1 GLN 68 HE22 -0.03 -0.01 -0.17 -0.04 7.69 7.44 1de5A1 ALA 69 H 0.20 0.22 0.15 -0.55 8.40 8.42 1de5A1 ALA 69 HA 0.29 0.24 0.90 -0.75 4.34 5.02 1de5A1 ALA 69 HB3 0.24 0.01 0.08 -0.04 1.41 1.70 1de5A1 THR 70 H 0.09 0.19 0.28 -0.55 8.28 8.29 1de5A1 THR 70 HA 0.10 0.17 0.87 -0.75 4.39 4.77 1de5A1 THR 70 HB 0.14 0.05 0.03 -0.04 4.32 4.49 1de5A1 THR 70 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.13 1de5A1 GLY 71 H 0.07 0.13 0.04 -0.55 8.43 8.13 1de5A1 GLY 71 HA2 0.07 -0.03 0.34 -0.51 4.01 3.87 1de5A1 GLY 71 HA3 0.07 0.10 0.43 -0.51 4.01 4.09 1de5A1 ASN 72 H 0.08 0.09 0.11 -0.55 8.53 8.27 1de5A1 ASN 72 HA 0.07 0.34 1.03 -0.75 4.76 5.44 1de5A1 ASN 72 HB2 0.04 -0.05 0.09 -0.04 2.88 2.92 1de5A1 ASN 72 HB3 0.03 0.03 0.16 -0.04 2.79 2.96 1de5A1 ASN 72 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 1de5A1 ASN 72 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 1de5A1 TYR 73 H 0.19 0.49 -0.07 -0.55 8.29 8.35 1de5A1 TYR 73 HA 0.03 0.01 0.38 -0.75 4.56 4.22 1de5A1 TYR 73 HB2 0.02 -0.16 -0.41 -0.04 3.06 2.47 1de5A1 TYR 73 HB3 0.03 0.08 -0.23 -0.04 2.98 2.82 1de5A1 TYR 73 HD2 0.03 0.14 -0.19 -0.04 7.15 7.09 1de5A1 TYR 73 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.79 1de5A1 PRO 74 HA -0.04 0.11 0.46 -0.51 4.44 4.46 1de5A1 PRO 74 HB2 -0.13 0.03 0.00 -0.04 2.28 2.14 1de5A1 PRO 74 HB3 -0.10 0.05 0.13 -0.04 2.02 2.06 1de5A1 PRO 74 HG2 -0.42 -0.00 0.03 -0.04 2.03 1.60 1de5A1 PRO 74 HG3 -0.23 0.05 0.08 -0.04 2.03 1.89 1de5A1 PRO 74 HD2 -1.56 0.00 0.16 -0.04 3.68 2.24 1de5A1 PRO 74 HD3 -0.36 0.21 0.22 -0.04 3.65 3.68 1de5A1 GLY 75 H 0.02 0.18 0.16 -0.55 8.43 8.24 1de5A1 GLY 75 HA2 0.06 0.03 0.39 -0.51 4.01 3.97 1de5A1 GLY 75 HA3 0.12 0.06 0.58 -0.51 4.01 4.26 1de5A1 LYS 76 H 0.09 0.11 -0.15 -0.55 8.42 7.91 1de5A1 LYS 76 HA 0.11 0.05 0.36 -0.75 4.32 4.10 1de5A1 LYS 76 HB2 0.10 -0.05 0.14 -0.04 1.87 2.02 1de5A1 LYS 76 HB3 0.09 0.02 0.08 -0.04 1.79 1.95 1de5A1 LYS 76 HG2 0.08 -0.09 -0.01 -0.04 1.46 1.39 1de5A1 LYS 76 HG3 0.10 0.19 -0.23 -0.04 1.46 1.48 1de5A1 LYS 76 HD2 0.09 0.01 -0.04 -0.04 1.69 1.71 1de5A1 LYS 76 HD3 0.08 -0.04 -0.06 -0.04 1.68 1.62 1de5A1 LYS 76 HE2 0.06 -0.04 0.02 -0.04 2.99 2.99 1de5A1 LYS 76 HE3 0.07 -0.07 -0.02 -0.04 2.99 2.92 1de5A1 ALA 77 H 0.16 0.48 0.29 -0.55 8.40 8.79 1de5A1 ALA 77 HA 0.16 0.04 0.51 -0.75 4.34 4.30 1de5A1 ALA 77 HB3 0.27 -0.06 -0.09 -0.04 1.41 1.49 1de5A1 ARG 78 H 0.14 -0.04 0.21 -0.55 8.46 8.22 1de5A1 ARG 78 HA 0.20 0.27 0.85 -0.75 4.34 4.89 1de5A1 ARG 78 HB2 0.07 -0.06 0.04 -0.04 1.90 1.90 1de5A1 ARG 78 HB3 0.08 0.01 0.13 -0.04 1.80 1.98 1de5A1 ARG 78 HG2 0.09 0.02 -0.13 -0.04 1.67 1.60 1de5A1 ARG 78 HG3 0.10 0.19 -0.59 -0.04 1.67 1.33 1de5A1 ARG 78 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.17 1de5A1 ARG 78 HD3 0.05 0.05 -0.04 -0.04 3.22 3.24 1de5A1 ASN 79 H 0.14 0.11 0.22 -0.55 8.53 8.45 1de5A1 ASN 79 HA -0.44 0.29 0.56 -0.75 4.76 4.42 1de5A1 ASN 79 HB2 -0.27 -0.04 0.16 -0.04 2.88 2.69 1de5A1 ASN 79 HB3 -0.11 0.27 -0.01 -0.04 2.79 2.89 1de5A1 ASN 79 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 1de5A1 ASN 79 HD22 -0.02 0.18 -0.13 -0.04 7.74 7.72 1de5A1 ALA 80 H -0.92 0.30 0.13 -0.55 8.40 7.36 1de5A1 ALA 80 HA -0.04 0.07 0.34 -0.75 4.34 3.96 1de5A1 ALA 80 HB3 -0.59 0.07 0.07 -0.04 1.41 0.92 1de5A1 SER 81 H -0.22 0.09 -0.28 -0.55 8.46 7.50 1de5A1 SER 81 HA -0.20 0.16 0.49 -0.75 4.49 4.18 1de5A1 SER 81 HB2 -0.12 -0.02 0.06 -0.04 3.95 3.83 1de5A1 SER 81 HB3 -0.06 0.07 -0.07 -0.04 3.93 3.83 1de5A1 GLU 82 H -0.02 0.08 -0.10 -0.55 8.60 8.02 1de5A1 GLU 82 HA 0.09 0.13 0.48 -0.75 4.29 4.24 1de5A1 GLU 82 HB2 0.12 -0.12 0.29 -0.04 2.09 2.34 1de5A1 GLU 82 HB3 0.13 0.13 0.15 -0.04 1.99 2.36 1de5A1 GLU 82 HG2 0.04 0.09 0.02 -0.04 2.34 2.45 1de5A1 GLU 82 HG3 0.01 -0.07 0.08 -0.04 2.34 2.32 1de5A1 LEU 83 H 0.16 0.43 -0.16 -0.55 8.37 8.25 1de5A1 LEU 83 HA 0.31 0.03 0.31 -0.75 4.35 4.25 1de5A1 LEU 83 HB2 0.53 0.06 -0.02 -0.04 1.64 2.18 1de5A1 LEU 83 HB3 0.47 0.09 0.04 -0.04 1.64 2.20 1de5A1 LEU 83 HG 0.39 0.04 -0.05 -0.04 1.64 1.99 1de5A1 LEU 83 HD13 0.43 0.01 -0.04 -0.04 0.93 1.29 1de5A1 LEU 83 HD23 0.58 0.00 -0.15 -0.04 0.89 1.29 1de5A1 ARG 84 H -0.08 0.42 -0.19 -0.55 8.46 8.06 1de5A1 ARG 84 HA -0.30 0.03 0.38 -0.75 4.34 3.69 1de5A1 ARG 84 HB2 -0.43 0.06 0.17 -0.04 1.90 1.66 1de5A1 ARG 84 HB3 -0.68 0.03 0.03 -0.04 1.80 1.14 1de5A1 ARG 84 HG2 -1.31 -0.01 0.00 -0.04 1.67 0.31 1de5A1 ARG 84 HG3 -0.81 0.04 0.08 -0.04 1.67 0.93 1de5A1 ARG 84 HD2 -2.01 0.05 -0.03 -0.04 3.22 1.19 1de5A1 ARG 84 HD3 -1.50 -0.02 -0.05 -0.04 3.22 1.60 1de5A1 ALA 85 H 0.04 0.53 -0.15 -0.55 8.40 8.27 1de5A1 ALA 85 HA 0.13 0.05 0.38 -0.75 4.34 4.15 1de5A1 ALA 85 HB3 0.19 0.02 0.10 -0.04 1.41 1.67 1de5A1 ASP 86 H 0.19 0.72 -0.08 -0.55 8.40 8.67 1de5A1 ASP 86 HA 0.11 -0.03 0.46 -0.75 4.63 4.42 1de5A1 ASP 86 HB2 0.33 0.14 0.22 -0.04 2.71 3.36 1de5A1 ASP 86 HB3 0.46 -0.10 0.01 -0.04 2.70 3.03 1de5A1 LEU 87 H 0.07 0.82 0.03 -0.55 8.37 8.74 1de5A1 LEU 87 HA -0.51 -0.04 0.42 -0.75 4.35 3.46 1de5A1 LEU 87 HB2 0.02 0.10 0.18 -0.04 1.64 1.90 1de5A1 LEU 87 HB3 0.14 0.04 -0.02 -0.04 1.64 1.76 1de5A1 LEU 87 HG -0.60 -0.07 0.03 -0.04 1.64 0.96 1de5A1 LEU 87 HD13 -0.03 -0.03 -0.21 -0.04 0.93 0.62 1de5A1 LEU 87 HD23 -0.67 -0.00 -0.03 -0.04 0.89 0.14 1de5A1 GLU 88 H 0.13 0.52 -0.27 -0.55 8.60 8.43 1de5A1 GLU 88 HA 0.07 0.07 0.41 -0.75 4.29 4.08 1de5A1 GLU 88 HB2 0.12 0.07 0.21 -0.04 2.09 2.45 1de5A1 GLU 88 HB3 0.07 -0.05 0.02 -0.04 1.99 1.99 1de5A1 GLU 88 HG2 0.15 0.03 0.02 -0.04 2.34 2.50 1de5A1 GLU 88 HG3 0.55 0.07 0.05 -0.04 2.34 2.98 1de5A1 GLN 89 H -0.10 0.46 -0.09 -0.55 8.47 8.19 1de5A1 GLN 89 HA -0.11 0.01 0.35 -0.75 4.36 3.85 1de5A1 GLN 89 HB2 -0.46 0.12 0.20 -0.04 2.15 1.97 1de5A1 GLN 89 HB3 -0.25 -0.07 -0.12 -0.04 2.02 1.55 1de5A1 GLN 89 HG2 -0.88 0.03 0.04 -0.04 2.40 1.55 1de5A1 GLN 89 HG3 -1.23 -0.10 -0.00 -0.04 2.39 1.02 1de5A1 GLN 89 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1de5A1 GLN 89 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 1de5A1 ALA 90 H -0.06 0.45 -0.30 -0.55 8.40 7.94 1de5A1 ALA 90 HA -0.01 -0.04 0.49 -0.75 4.34 4.02 1de5A1 ALA 90 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1de5A1 MET 91 H -0.11 0.68 0.01 -0.55 8.47 8.50 1de5A1 MET 91 HA -0.12 0.02 0.35 -0.75 4.52 4.02 1de5A1 MET 91 HB2 -0.08 0.04 0.17 -0.04 2.15 2.23 1de5A1 MET 91 HB3 -0.11 0.07 0.06 -0.04 2.03 2.00 1de5A1 MET 91 HG2 -0.15 0.04 0.02 -0.04 2.63 2.50 1de5A1 MET 91 HG3 -0.20 -0.11 0.04 -0.04 2.56 2.26 1de5A1 MET 91 HE3 -0.12 -0.01 -0.11 -0.04 2.10 1.82 1de5A1 ARG 92 H -0.06 0.42 -0.25 -0.55 8.46 8.03 1de5A1 ARG 92 HA -0.05 0.13 0.49 -0.75 4.34 4.15 1de5A1 ARG 92 HB2 -0.02 0.03 0.05 -0.04 1.90 1.92 1de5A1 ARG 92 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.75 1de5A1 ARG 92 HG2 -0.04 0.04 0.02 -0.04 1.67 1.65 1de5A1 ARG 92 HG3 -0.03 0.17 0.00 -0.04 1.67 1.77 1de5A1 ARG 92 HD2 -0.00 -0.10 -0.02 -0.04 3.22 3.06 1de5A1 ARG 92 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1de5A1 LEU 93 H -0.06 0.61 -0.45 -0.55 8.37 7.93 1de5A1 LEU 93 HA -0.00 0.13 1.01 -0.75 4.35 4.74 1de5A1 LEU 93 HB2 -0.12 0.04 0.14 -0.04 1.64 1.65 1de5A1 LEU 93 HB3 -0.05 -0.19 0.21 -0.04 1.64 1.57 1de5A1 LEU 93 HG 0.03 0.30 0.02 -0.04 1.64 1.95 1de5A1 LEU 93 HD13 0.24 -0.08 0.01 -0.04 0.93 1.05 1de5A1 LEU 93 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.94 1de5A1 ILE 94 H -0.09 0.52 -0.34 -0.55 8.25 7.80 1de5A1 ILE 94 HA -0.03 0.05 0.80 -0.75 4.18 4.25 1de5A1 ILE 94 HB -0.09 0.06 0.04 -0.04 1.89 1.86 1de5A1 ILE 94 HG12 -0.10 -0.03 -0.07 -0.04 1.49 1.24 1de5A1 ILE 94 HG13 -0.14 0.03 -0.42 -0.04 1.21 0.63 1de5A1 ILE 94 HG23 -0.02 0.00 -0.26 -0.04 0.93 0.61 1de5A1 ILE 94 HD13 -0.07 -0.07 -0.26 -0.04 0.88 0.44 1de5A1 PRO 95 HA -0.30 0.25 0.63 -0.51 4.44 4.52 1de5A1 PRO 95 HB2 -0.81 0.02 -0.18 -0.04 2.28 1.27 1de5A1 PRO 95 HB3 -0.37 0.05 -0.04 -0.04 2.02 1.62 1de5A1 PRO 95 HG2 -0.06 -0.03 -0.05 -0.04 2.03 1.85 1de5A1 PRO 95 HG3 -0.59 -0.05 -0.08 -0.04 2.03 1.26 1de5A1 PRO 95 HD2 0.21 -0.01 0.14 -0.04 3.68 3.98 1de5A1 PRO 95 HD3 -0.04 0.15 0.07 -0.04 3.65 3.79 1de5A1 GLY 96 H -0.93 0.09 0.18 -0.55 8.43 7.21 1de5A1 GLY 96 HA2 -0.64 -0.04 0.34 -0.51 4.01 3.17 1de5A1 GLY 96 HA3 -0.24 0.10 0.46 -0.51 4.01 3.82 1de5A1 PRO 97 HA -0.05 0.05 0.47 -0.51 4.44 4.41 1de5A1 PRO 97 HB2 0.02 -0.12 -0.15 -0.04 2.28 1.98 1de5A1 PRO 97 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1de5A1 PRO 97 HG2 0.07 0.20 -0.20 -0.04 2.03 2.05 1de5A1 PRO 97 HG3 0.07 0.16 -0.10 -0.04 2.03 2.12 1de5A1 PRO 97 HD2 0.09 0.16 0.21 -0.04 3.68 4.09 1de5A1 PRO 97 HD3 0.03 0.06 0.22 -0.04 3.65 3.92 1de5A1 LYS 98 H -0.06 0.31 0.31 -0.55 8.42 8.42 1de5A1 LYS 98 HA -0.04 0.15 0.77 -0.75 4.32 4.45 1de5A1 LYS 98 HB2 -0.11 -0.03 -0.03 -0.04 1.87 1.66 1de5A1 LYS 98 HB3 -0.10 -0.07 0.18 -0.04 1.79 1.77 1de5A1 LYS 98 HG2 -0.07 0.15 -0.73 -0.04 1.46 0.77 1de5A1 LYS 98 HG3 -0.09 0.01 0.00 -0.04 1.46 1.34 1de5A1 LYS 98 HD2 -0.12 -0.18 -0.01 -0.04 1.69 1.33 1de5A1 LYS 98 HD3 -0.09 -0.02 -0.15 -0.04 1.68 1.38 1de5A1 LYS 98 HE2 -0.11 0.07 0.07 -0.04 2.99 2.97 1de5A1 LYS 98 HE3 -0.12 -0.16 0.04 -0.04 2.99 2.71 1de5A1 ARG 99 H -0.06 0.35 0.41 -0.55 8.46 8.61 1de5A1 ARG 99 HA -0.04 0.19 0.97 -0.75 4.34 4.70 1de5A1 ARG 99 HB2 0.00 -0.16 -0.14 -0.04 1.90 1.57 1de5A1 ARG 99 HB3 0.00 0.03 -0.07 -0.04 1.80 1.72 1de5A1 ARG 99 HG2 -0.00 -0.09 0.04 -0.04 1.67 1.57 1de5A1 ARG 99 HG3 0.00 0.05 -0.54 -0.04 1.67 1.14 1de5A1 ARG 99 HD2 0.06 0.09 -0.17 -0.04 3.22 3.16 1de5A1 ARG 99 HD3 0.06 -0.06 -0.26 -0.04 3.22 2.91 1de5A1 LEU 100 H -0.02 0.72 0.37 -0.55 8.37 8.89 1de5A1 LEU 100 HA -0.09 0.30 1.30 -0.75 4.35 5.10 1de5A1 LEU 100 HB2 0.05 0.08 -0.07 -0.04 1.64 1.66 1de5A1 LEU 100 HB3 0.10 -0.00 0.02 -0.04 1.64 1.72 1de5A1 LEU 100 HG -0.19 -0.03 -0.08 -0.04 1.64 1.30 1de5A1 LEU 100 HD13 -0.24 0.01 -0.08 -0.04 0.93 0.57 1de5A1 LEU 100 HD23 -0.26 -0.03 -0.11 -0.04 0.89 0.46 1de5A1 ASN 101 H -0.13 0.70 0.25 -0.55 8.53 8.80 1de5A1 ASN 101 HA 0.07 0.16 0.87 -0.75 4.76 5.11 1de5A1 ASN 101 HB2 0.01 0.05 -0.28 -0.04 2.88 2.61 1de5A1 ASN 101 HB3 -0.07 -0.15 -0.00 -0.04 2.79 2.53 1de5A1 ASN 101 HD21 0.36 -0.01 -0.16 -0.04 7.03 7.17 1de5A1 ASN 101 HD22 0.15 0.03 -0.13 -0.04 7.74 7.75 1de5A1 LEU 102 H 0.15 0.76 0.21 -0.55 8.37 8.95 1de5A1 LEU 102 HA -0.04 0.04 0.99 -0.75 4.35 4.58 1de5A1 LEU 102 HB2 0.41 0.15 0.08 -0.04 1.64 2.24 1de5A1 LEU 102 HB3 0.20 0.01 -0.11 -0.04 1.64 1.70 1de5A1 LEU 102 HG -0.29 0.04 -0.24 -0.04 1.64 1.10 1de5A1 LEU 102 HD13 -0.38 0.01 -0.09 -0.04 0.93 0.43 1de5A1 LEU 102 HD23 -1.19 -0.00 -0.08 -0.04 0.89 -0.43 1de5A1 HIS 103 H 0.14 0.12 0.18 -0.55 8.41 8.30 1de5A1 HIS 103 HA -0.17 0.30 0.76 -0.75 4.63 4.76 1de5A1 HIS 103 HB2 0.07 -0.05 0.03 -0.04 3.26 3.27 1de5A1 HIS 103 HB3 0.35 -0.12 -0.05 -0.04 3.20 3.34 1de5A1 HIS 103 HD2 -1.35 -0.07 -0.13 -0.04 6.97 5.37 1de5A1 HIS 103 HE1 0.17 0.22 0.04 -0.04 7.75 8.13 1de5A1 ALA 104 H 0.08 0.50 0.20 -0.55 8.40 8.64 1de5A1 ALA 104 HA 0.79 0.12 0.44 -0.75 4.34 4.95 1de5A1 ALA 104 HB3 0.40 0.02 0.18 -0.04 1.41 1.96 1de5A1 ILE 105 H 0.24 0.12 -0.24 -0.55 8.25 7.82 1de5A1 ILE 105 HA 0.06 0.14 0.49 -0.75 4.18 4.12 1de5A1 ILE 105 HB -0.19 -0.06 0.16 -0.04 1.89 1.76 1de5A1 ILE 105 HG12 -0.04 -0.09 -0.07 -0.04 1.49 1.25 1de5A1 ILE 105 HG13 -0.35 -0.05 -0.25 -0.04 1.21 0.51 1de5A1 ILE 105 HG23 -0.10 0.03 0.03 -0.04 0.93 0.85 1de5A1 ILE 105 HD13 -0.21 0.07 -0.24 -0.04 0.88 0.46 1de5A1 TYR 106 H 0.53 0.41 -0.84 -0.55 8.29 7.84 1de5A1 TYR 106 HA -0.10 0.07 0.67 -0.75 4.56 4.44 1de5A1 TYR 106 HB2 0.23 0.19 0.10 -0.04 3.06 3.55 1de5A1 TYR 106 HB3 0.38 -0.01 0.10 -0.04 2.98 3.42 1de5A1 TYR 106 HD2 -0.13 0.02 -0.12 -0.04 7.15 6.87 1de5A1 TYR 106 HE2 -0.05 0.04 -0.18 -0.04 6.85 6.62 1de5A1 LEU 107 H 0.34 0.37 -0.36 -0.55 8.37 8.17 1de5A1 LEU 107 HA -0.24 0.07 0.41 -0.75 4.35 3.84 1de5A1 LEU 107 HB2 -0.53 -0.01 0.11 -0.04 1.64 1.17 1de5A1 LEU 107 HB3 0.09 0.15 0.18 -0.04 1.64 2.01 1de5A1 LEU 107 HG -0.05 -0.01 -0.53 -0.04 1.64 1.01 1de5A1 LEU 107 HD13 -0.14 -0.03 -0.04 -0.04 0.93 0.67 1de5A1 LEU 107 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1de5A1 GLU 108 H -0.13 0.95 0.41 -0.55 8.60 9.28 1de5A1 GLU 108 HA 0.01 0.22 1.15 -0.75 4.29 4.90 1de5A1 GLU 108 HB2 -0.07 -0.07 0.16 -0.04 2.09 2.07 1de5A1 GLU 108 HB3 -0.11 -0.03 0.05 -0.04 1.99 1.85 1de5A1 GLU 108 HG2 -0.15 -0.00 -0.06 -0.04 2.34 2.09 1de5A1 GLU 108 HG3 0.15 0.15 -0.17 -0.04 2.34 2.42 1de5A1 SER 109 H -0.01 0.39 0.14 -0.55 8.46 8.44 1de5A1 SER 109 HA 0.05 0.06 0.71 -0.75 4.49 4.55 1de5A1 SER 109 HB2 0.03 -0.04 -0.21 -0.04 3.95 3.68 1de5A1 SER 109 HB3 -0.01 0.27 -0.06 -0.04 3.93 4.09 1de5A1 ASP 110 H 0.02 0.07 0.15 -0.55 8.40 8.08 1de5A1 ASP 110 HA -0.02 0.13 0.63 -0.75 4.63 4.62 1de5A1 ASP 110 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.75 1de5A1 ASP 110 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1de5A1 THR 111 H 0.01 -0.10 0.02 -0.55 8.28 7.67 1de5A1 THR 111 HA -0.00 0.15 0.56 -0.75 4.39 4.34 1de5A1 THR 111 HB 0.01 0.03 0.10 -0.04 4.32 4.41 1de5A1 THR 111 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 1de5A1 PRO 112 HA -0.02 0.20 0.77 -0.51 4.44 4.88 1de5A1 PRO 112 HB2 -0.02 -0.06 -0.06 -0.04 2.28 2.11 1de5A1 PRO 112 HB3 -0.02 0.11 0.06 -0.04 2.02 2.13 1de5A1 PRO 112 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 1de5A1 PRO 112 HG3 -0.01 0.12 0.01 -0.04 2.03 2.10 1de5A1 PRO 112 HD2 -0.01 0.05 0.22 -0.04 3.68 3.91 1de5A1 PRO 112 HD3 -0.01 0.22 0.08 -0.04 3.65 3.90 1de5A1 VAL 113 H -0.05 0.22 0.07 -0.55 8.24 7.93 1de5A1 VAL 113 HA -0.04 0.15 0.89 -0.75 4.13 4.38 1de5A1 VAL 113 HB -0.22 -0.01 -0.03 -0.04 2.12 1.81 1de5A1 VAL 113 HG13 -0.21 0.06 -0.27 -0.04 0.97 0.51 1de5A1 VAL 113 HG23 -0.30 0.03 -0.25 -0.04 0.95 0.39 1de5A1 SER 114 H -0.01 0.18 0.05 -0.55 8.46 8.13 1de5A1 SER 114 HA 0.07 0.05 0.38 -0.75 4.49 4.23 1de5A1 SER 114 HB2 0.04 0.08 0.09 -0.04 3.95 4.11 1de5A1 SER 114 HB3 0.01 0.01 -0.02 -0.04 3.93 3.88 1de5A1 ARG 115 H 0.06 0.14 0.20 -0.55 8.46 8.30 1de5A1 ARG 115 HA -0.17 0.11 0.38 -0.75 4.34 3.91 1de5A1 ARG 115 HB2 -0.65 -0.05 0.16 -0.04 1.90 1.32 1de5A1 ARG 115 HB3 -1.32 0.03 0.07 -0.04 1.80 0.54 1de5A1 ARG 115 HG2 -0.17 0.01 0.08 -0.04 1.67 1.54 1de5A1 ARG 115 HG3 -0.00 0.00 0.13 -0.04 1.67 1.76 1de5A1 ARG 115 HD2 -0.28 -0.04 0.05 -0.04 3.22 2.92 1de5A1 ARG 115 HD3 -0.29 0.04 0.11 -0.04 3.22 3.03 1de5A1 ASP 116 H -0.62 0.03 -0.19 -0.55 8.40 7.07 1de5A1 ASP 116 HA -0.25 0.09 0.22 -0.75 4.63 3.93 1de5A1 ASP 116 HB2 -0.28 0.02 0.10 -0.04 2.71 2.51 1de5A1 ASP 116 HB3 -1.04 0.15 0.15 -0.04 2.70 1.92 1de5A1 GLN 117 H -0.06 0.58 -0.77 -0.55 8.47 7.67 1de5A1 GLN 117 HA 0.01 0.34 1.20 -0.75 4.36 5.15 1de5A1 GLN 117 HB2 0.04 -0.06 0.05 -0.04 2.15 2.14 1de5A1 GLN 117 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1de5A1 GLN 117 HG2 -0.03 -0.16 -0.50 -0.04 2.40 1.66 1de5A1 GLN 117 HG3 0.00 -0.11 -0.06 -0.04 2.39 2.18 1de5A1 GLN 117 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1de5A1 GLN 117 HE22 0.02 -0.08 -0.03 -0.04 7.69 7.56 1de5A1 ILE 118 H 0.08 0.29 0.00 -0.55 8.25 8.08 1de5A1 ILE 118 HA 0.04 0.01 0.33 -0.75 4.18 3.80 1de5A1 ILE 118 HB 0.44 -0.06 0.07 -0.04 1.89 2.30 1de5A1 ILE 118 HG12 0.25 0.25 0.11 -0.04 1.49 2.06 1de5A1 ILE 118 HG13 0.21 0.01 -0.34 -0.04 1.21 1.05 1de5A1 ILE 118 HG23 0.07 0.01 0.02 -0.04 0.93 0.99 1de5A1 ILE 118 HD13 0.41 -0.02 -0.10 -0.04 0.88 1.13 1de5A1 LYS 119 H 0.94 0.18 0.22 -0.55 8.42 9.20 1de5A1 LYS 119 HA 0.07 0.23 0.65 -0.75 4.32 4.52 1de5A1 LYS 119 HB2 -0.20 -0.08 -0.02 -0.04 1.87 1.53 1de5A1 LYS 119 HB3 -0.12 -0.10 0.04 -0.04 1.79 1.57 1de5A1 LYS 119 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1de5A1 LYS 119 HG3 0.09 0.46 -0.42 -0.04 1.46 1.55 1de5A1 LYS 119 HD2 0.12 0.24 -0.05 -0.04 1.69 1.97 1de5A1 LYS 119 HD3 0.05 -0.14 -0.06 -0.04 1.68 1.49 1de5A1 LYS 119 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1de5A1 LYS 119 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1de5A1 PRO 120 HA -0.17 0.11 0.31 -0.51 4.44 4.18 1de5A1 PRO 120 HB2 -0.64 0.02 0.03 -0.04 2.28 1.65 1de5A1 PRO 120 HB3 -1.49 0.11 0.05 -0.04 2.02 0.66 1de5A1 PRO 120 HG2 -0.21 0.09 0.03 -0.04 2.03 1.89 1de5A1 PRO 120 HG3 -0.20 0.10 -0.13 -0.04 2.03 1.76 1de5A1 PRO 120 HD2 -0.13 0.12 0.18 -0.04 3.68 3.81 1de5A1 PRO 120 HD3 -0.06 0.25 0.18 -0.04 3.65 3.98 1de5A1 GLU 121 H -0.24 0.14 -0.31 -0.55 8.60 7.65 1de5A1 GLU 121 HA -0.10 0.07 0.41 -0.75 4.29 3.92 1de5A1 GLU 121 HB2 -0.14 0.03 0.12 -0.04 2.09 2.05 1de5A1 GLU 121 HB3 -0.20 0.02 0.08 -0.04 1.99 1.85 1de5A1 GLU 121 HG2 -0.82 -0.03 -0.09 -0.04 2.34 1.36 1de5A1 GLU 121 HG3 -0.34 0.01 -0.14 -0.04 2.34 1.83 1de5A1 HIS 122 H -0.10 0.78 -0.19 -0.55 8.41 8.35 1de5A1 HIS 122 HA -0.09 0.24 0.56 -0.75 4.63 4.59 1de5A1 HIS 122 HB2 -0.27 0.02 0.11 -0.04 3.26 3.09 1de5A1 HIS 122 HB3 -0.21 -0.02 0.11 -0.04 3.20 3.04 1de5A1 HIS 122 HD2 -0.03 0.05 -0.04 -0.04 6.97 6.91 1de5A1 HIS 122 HE1 0.03 0.25 -0.03 -0.04 7.75 7.96 1de5A1 PHE 123 H 0.30 0.43 -0.51 -0.55 8.34 8.00 1de5A1 PHE 123 HA 0.54 0.10 0.83 -0.75 4.62 5.34 1de5A1 PHE 123 HB2 0.53 0.17 -0.00 -0.04 3.15 3.81 1de5A1 PHE 123 HB3 0.62 -0.05 0.11 -0.04 3.06 3.70 1de5A1 PHE 123 HD2 0.35 0.05 -0.15 -0.04 7.28 7.49 1de5A1 PHE 123 HE2 0.38 -0.02 -0.17 -0.04 7.38 7.53 1de5A1 PHE 123 HZ 0.44 -0.01 0.05 -0.04 7.32 7.76 1de5A1 LYS 124 H 0.20 0.40 0.05 -0.55 8.42 8.52 1de5A1 LYS 124 HA 0.36 0.11 0.40 -0.75 4.32 4.43 1de5A1 LYS 124 HB2 0.13 0.02 0.16 -0.04 1.87 2.14 1de5A1 LYS 124 HB3 0.08 0.06 0.19 -0.04 1.79 2.08 1de5A1 LYS 124 HG2 0.13 -0.05 -0.03 -0.04 1.46 1.47 1de5A1 LYS 124 HG3 0.11 0.03 0.03 -0.04 1.46 1.59 1de5A1 LYS 124 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1de5A1 LYS 124 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1de5A1 LYS 124 HE2 0.05 -0.05 -0.44 -0.04 2.99 2.51 1de5A1 LYS 124 HE3 0.04 0.03 -0.08 -0.04 2.99 2.94 1de5A1 ASN 125 H 0.05 0.14 -0.17 -0.55 8.53 8.01 1de5A1 ASN 125 HA 0.03 0.09 0.33 -0.75 4.76 4.45 1de5A1 ASN 125 HB2 -0.34 0.00 -0.02 -0.04 2.88 2.47 1de5A1 ASN 125 HB3 -0.20 0.03 0.00 -0.04 2.79 2.58 1de5A1 ASN 125 HD21 -0.11 0.02 -0.02 -0.04 7.03 6.88 1de5A1 ASN 125 HD22 -0.23 -0.02 -0.03 -0.04 7.74 7.42 1de5A1 TRP 126 H 0.20 0.07 -0.36 -0.55 7.97 7.33 1de5A1 TRP 126 HA 0.10 0.03 0.36 -0.75 4.62 4.37 1de5A1 TRP 126 HB2 0.27 0.21 0.18 -0.04 3.23 3.86 1de5A1 TRP 126 HB3 0.08 0.04 -0.04 -0.04 3.23 3.27 1de5A1 TRP 126 HD1 0.41 -0.03 0.09 -0.04 7.22 7.65 1de5A1 TRP 126 HE1 0.43 0.53 0.07 -0.04 10.20 11.19 1de5A1 TRP 126 HE3 -0.11 0.06 -0.02 -0.04 7.59 7.48 1de5A1 TRP 126 HZ2 0.58 -0.03 -0.01 -0.04 7.44 7.94 1de5A1 TRP 126 HZ3 -0.82 0.04 -0.07 -0.04 7.13 6.24 1de5A1 TRP 126 HH2 -0.03 -0.08 -0.06 -0.04 7.19 6.98 1de5A1 VAL 127 H 0.36 0.53 -0.05 -0.55 8.24 8.53 1de5A1 VAL 127 HA 0.05 0.06 0.30 -0.75 4.13 3.78 1de5A1 VAL 127 HB 0.22 0.03 0.18 -0.04 2.12 2.51 1de5A1 VAL 127 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.77 1de5A1 VAL 127 HG23 0.07 0.02 -0.01 -0.04 0.95 1.00 1de5A1 GLU 128 H 0.17 0.61 -0.09 -0.55 8.60 8.75 1de5A1 GLU 128 HA 0.08 0.05 0.42 -0.75 4.29 4.08 1de5A1 GLU 128 HB2 0.07 -0.04 0.08 -0.04 2.09 2.16 1de5A1 GLU 128 HB3 0.10 0.02 0.12 -0.04 1.99 2.19 1de5A1 GLU 128 HG2 0.12 0.25 0.17 -0.04 2.34 2.84 1de5A1 GLU 128 HG3 0.11 -0.03 -0.21 -0.04 2.34 2.17 1de5A1 TRP 129 H 0.35 0.70 -0.14 -0.55 7.97 8.33 1de5A1 TRP 129 HA 0.00 -0.01 0.50 -0.75 4.62 4.36 1de5A1 TRP 129 HB2 -0.04 -0.08 0.11 -0.04 3.23 3.18 1de5A1 TRP 129 HB3 0.08 0.15 0.17 -0.04 3.23 3.59 1de5A1 TRP 129 HD1 -0.02 -0.04 0.01 -0.04 7.22 7.13 1de5A1 TRP 129 HE1 0.00 0.00 -0.04 -0.04 10.20 10.12 1de5A1 TRP 129 HE3 0.24 0.16 -0.20 -0.04 7.59 7.75 1de5A1 TRP 129 HZ2 -0.00 0.03 -0.05 -0.04 7.44 7.38 1de5A1 TRP 129 HZ3 0.10 -0.03 -0.12 -0.04 7.13 7.03 1de5A1 TRP 129 HH2 -0.03 -0.01 -0.10 -0.04 7.19 7.00 1de5A1 ALA 130 H 0.31 0.46 -0.37 -0.55 8.40 8.25 1de5A1 ALA 130 HA -0.24 -0.01 0.41 -0.75 4.34 3.75 1de5A1 ALA 130 HB3 0.09 0.05 0.04 -0.04 1.41 1.54 1de5A1 LYS 131 H -0.00 0.58 0.10 -0.55 8.42 8.54 1de5A1 LYS 131 HA -0.07 0.06 0.42 -0.75 4.32 3.98 1de5A1 LYS 131 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1de5A1 LYS 131 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.79 1de5A1 LYS 131 HG2 -0.02 0.03 0.09 -0.04 1.46 1.51 1de5A1 LYS 131 HG3 0.02 0.19 0.12 -0.04 1.46 1.75 1de5A1 LYS 131 HD2 0.01 -0.12 0.00 -0.04 1.69 1.55 1de5A1 LYS 131 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1de5A1 LYS 131 HE2 -0.02 0.33 0.08 -0.04 2.99 3.34 1de5A1 LYS 131 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1de5A1 ALA 132 H -0.07 0.45 -0.25 -0.55 8.40 7.99 1de5A1 ALA 132 HA -0.09 -0.04 0.37 -0.75 4.34 3.82 1de5A1 ALA 132 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.35 1de5A1 ASN 133 H -0.43 0.50 -0.21 -0.55 8.53 7.85 1de5A1 ASN 133 HA -0.27 0.07 0.67 -0.75 4.76 4.48 1de5A1 ASN 133 HB2 -0.91 0.04 0.03 -0.04 2.88 2.00 1de5A1 ASN 133 HB3 -0.45 -0.01 0.10 -0.04 2.79 2.39 1de5A1 ASN 133 HD21 -0.84 -0.16 -0.01 -0.04 7.03 5.98 1de5A1 ASN 133 HD22 -1.51 0.53 0.11 -0.04 7.74 6.84 1de5A1 GLN 134 H -0.18 0.53 -0.35 -0.55 8.47 7.93 1de5A1 GLN 134 HA -0.10 -0.02 0.37 -0.75 4.36 3.86 1de5A1 GLN 134 HB2 -0.12 0.23 -0.17 -0.04 2.15 2.05 1de5A1 GLN 134 HB3 -0.08 -0.08 0.19 -0.04 2.02 2.01 1de5A1 GLN 134 HG2 -0.10 0.10 -0.17 -0.04 2.40 2.18 1de5A1 GLN 134 HG3 -0.07 -0.10 -0.03 -0.04 2.39 2.15 1de5A1 GLN 134 HE21 -0.04 -0.04 0.03 -0.04 6.97 6.87 1de5A1 GLN 134 HE22 -0.05 -0.06 0.02 -0.04 7.69 7.56 1de5A1 LEU 135 H -0.15 0.36 -0.01 -0.55 8.37 8.03 1de5A1 LEU 135 HA -0.10 0.30 0.93 -0.75 4.35 4.73 1de5A1 LEU 135 HB2 -0.21 -0.11 -0.03 -0.04 1.64 1.25 1de5A1 LEU 135 HB3 -0.09 -0.03 -0.13 -0.04 1.64 1.35 1de5A1 LEU 135 HG -0.32 0.15 -0.46 -0.04 1.64 0.97 1de5A1 LEU 135 HD13 -0.34 -0.06 -0.18 -0.04 0.93 0.31 1de5A1 LEU 135 HD23 -0.12 0.01 -0.11 -0.04 0.89 0.63 1de5A1 GLY 136 H -0.04 0.22 0.24 -0.55 8.43 8.31 1de5A1 GLY 136 HA2 -0.03 0.19 0.76 -0.51 4.01 4.42 1de5A1 GLY 136 HA3 -0.00 0.09 0.29 -0.51 4.01 3.88 1de5A1 LEU 137 H -0.03 0.26 0.13 -0.55 8.37 8.18 1de5A1 LEU 137 HA -0.06 0.21 1.16 -0.75 4.35 4.90 1de5A1 LEU 137 HB2 -0.36 0.02 0.08 -0.04 1.64 1.33 1de5A1 LEU 137 HB3 -0.64 -0.01 -0.06 -0.04 1.64 0.88 1de5A1 LEU 137 HG -0.12 0.08 -0.23 -0.04 1.64 1.33 1de5A1 LEU 137 HD13 -0.51 -0.02 -0.21 -0.04 0.93 0.15 1de5A1 LEU 137 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 1de5A1 ASP 138 H 0.05 0.78 0.49 -0.55 8.40 9.17 1de5A1 ASP 138 HA 0.18 0.05 0.92 -0.75 4.63 5.02 1de5A1 ASP 138 HB2 0.08 -0.06 0.06 -0.04 2.71 2.76 1de5A1 ASP 138 HB3 0.10 0.11 0.13 -0.04 2.70 3.00 1de5A1 PHE 139 H 0.23 0.56 0.17 -0.55 8.34 8.75 1de5A1 PHE 139 HA 0.07 0.26 1.10 -0.75 4.62 5.30 1de5A1 PHE 139 HB2 0.13 0.02 -0.39 -0.04 3.15 2.87 1de5A1 PHE 139 HB3 -0.04 0.01 -0.15 -0.04 3.06 2.83 1de5A1 PHE 139 HD2 -0.03 0.10 -0.11 -0.04 7.28 7.19 1de5A1 PHE 139 HE2 -0.18 -0.03 -0.26 -0.04 7.38 6.87 1de5A1 PHE 139 HZ -0.24 -0.07 -0.11 -0.04 7.32 6.85 1de5A1 ASN 140 H -1.83 0.18 0.22 -0.55 8.53 6.56 1de5A1 ASN 140 HA -0.39 0.27 0.86 -0.75 4.76 4.74 1de5A1 ASN 140 HB2 -1.43 -0.25 0.04 -0.04 2.88 1.20 1de5A1 ASN 140 HB3 -0.58 0.13 0.02 -0.04 2.79 2.33 1de5A1 ASN 140 HD21 0.08 -0.06 -0.37 -0.04 7.03 6.64 1de5A1 ASN 140 HD22 -0.25 0.65 -0.34 -0.04 7.74 7.75 1de5A1 PRO 141 HA -0.23 0.04 0.64 -0.51 4.44 4.39 1de5A1 PRO 141 HB2 -0.12 -0.02 -0.11 -0.04 2.28 1.99 1de5A1 PRO 141 HB3 -0.58 0.10 0.02 -0.04 2.02 1.53 1de5A1 PRO 141 HG2 -0.06 -0.03 0.07 -0.04 2.03 1.97 1de5A1 PRO 141 HG3 -0.12 0.09 0.04 -0.04 2.03 2.00 1de5A1 PRO 141 HD2 -0.14 0.51 0.26 -0.04 3.68 4.27 1de5A1 PRO 141 HD3 -0.18 0.12 -0.02 -0.04 3.65 3.53 1de5A1 SER 142 H 0.78 0.17 0.17 -0.55 8.46 9.03 1de5A1 SER 142 HA 0.23 0.27 1.15 -0.75 4.49 5.38 1de5A1 SER 142 HB2 -0.06 0.05 0.18 -0.04 3.95 4.08 1de5A1 SER 142 HB3 -0.66 0.07 0.04 -0.04 3.93 3.35 1de5A1 CYS 143 H 0.16 0.31 0.07 -0.55 8.50 8.50 1de5A1 CYS 143 HA -0.63 0.20 0.84 -0.75 4.58 4.24 1de5A1 CYS 143 HB2 -0.29 0.14 0.20 -0.04 2.97 2.98 1de5A1 CYS 143 HB3 -0.83 -0.13 0.19 -0.04 2.97 2.16 1de5A1 PHE 144 H -0.68 0.19 -0.27 -0.55 8.34 7.03 1de5A1 PHE 144 HA -0.15 0.18 0.79 -0.75 4.62 4.69 1de5A1 PHE 144 HB2 0.01 -0.05 -0.07 -0.04 3.15 3.00 1de5A1 PHE 144 HB3 -0.05 0.03 -0.11 -0.04 3.06 2.89 1de5A1 PHE 144 HD2 0.01 -0.06 -0.15 -0.04 7.28 7.03 1de5A1 PHE 144 HE2 -0.18 0.10 -0.04 -0.04 7.38 7.21 1de5A1 PHE 144 HZ -0.77 -0.05 -0.08 -0.04 7.32 6.38 1de5A1 SER 145 H 0.26 0.09 -0.01 -0.55 8.46 8.25 1de5A1 SER 145 HA 0.13 0.09 0.35 -0.75 4.49 4.31 1de5A1 SER 145 HB2 -0.13 0.04 -0.35 -0.04 3.95 3.47 1de5A1 SER 145 HB3 0.03 0.14 0.21 -0.04 3.93 4.26 1de5A1 HIS 146 H 0.18 0.08 -0.22 -0.55 8.41 7.90 1de5A1 HIS 146 HA 0.05 0.28 0.62 -0.75 4.63 4.83 1de5A1 HIS 146 HB2 0.14 0.32 -0.35 -0.04 3.26 3.33 1de5A1 HIS 146 HB3 0.39 -0.11 -0.28 -0.04 3.20 3.15 1de5A1 HIS 146 HD2 0.05 0.11 0.03 -0.04 6.97 7.10 1de5A1 HIS 146 HE1 -0.58 0.02 0.00 -0.04 7.75 7.15 1de5A1 PRO 147 HA 0.03 0.11 0.38 -0.51 4.44 4.45 1de5A1 PRO 147 HB2 -0.13 0.01 -0.02 -0.04 2.28 2.10 1de5A1 PRO 147 HB3 -0.09 0.07 0.10 -0.04 2.02 2.06 1de5A1 PRO 147 HG2 -0.42 0.05 0.08 -0.04 2.03 1.70 1de5A1 PRO 147 HG3 -0.19 0.11 0.08 -0.04 2.03 1.99 1de5A1 PRO 147 HD2 -1.47 0.11 0.20 -0.04 3.68 2.48 1de5A1 PRO 147 HD3 -0.27 0.29 0.17 -0.04 3.65 3.80 1de5A1 LEU 148 H 1.05 0.17 -0.31 -0.55 8.37 8.73 1de5A1 LEU 148 HA 0.13 0.12 0.65 -0.75 4.35 4.50 1de5A1 LEU 148 HB2 -0.26 0.03 0.02 -0.04 1.64 1.39 1de5A1 LEU 148 HB3 -0.02 0.01 0.16 -0.04 1.64 1.74 1de5A1 LEU 148 HG -0.27 0.00 -0.03 -0.04 1.64 1.30 1de5A1 LEU 148 HD13 -1.01 -0.00 0.00 -0.04 0.93 -0.12 1de5A1 LEU 148 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.62 1de5A1 SER 149 H 0.38 0.51 -0.49 -0.55 8.46 8.31 1de5A1 SER 149 HA 0.09 0.31 0.84 -0.75 4.49 4.97 1de5A1 SER 149 HB2 -0.26 0.04 0.06 -0.04 3.95 3.76 1de5A1 SER 149 HB3 -0.03 -0.03 -0.22 -0.04 3.93 3.61 1de5A1 ALA 150 H 0.15 0.31 -0.25 -0.55 8.40 8.06 1de5A1 ALA 150 HA 0.04 0.18 0.63 -0.75 4.34 4.44 1de5A1 ALA 150 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 1de5A1 ASP 151 H 0.13 0.12 -0.16 -0.55 8.40 7.95 1de5A1 ASP 151 HA 0.07 0.13 0.49 -0.75 4.63 4.57 1de5A1 ASP 151 HB2 0.31 -0.03 0.01 -0.04 2.71 2.96 1de5A1 ASP 151 HB3 0.24 0.00 0.08 -0.04 2.70 2.98 1de5A1 GLY 152 H -0.06 0.26 -0.66 -0.55 8.43 7.43 1de5A1 GLY 152 HA2 -0.29 0.08 0.23 -0.51 4.01 3.52 1de5A1 GLY 152 HA3 -0.49 0.20 0.54 -0.51 4.01 3.75 1de5A1 PHE 153 H 0.01 0.03 -0.33 -0.55 8.34 7.49 1de5A1 PHE 153 HA -0.16 0.16 0.94 -0.75 4.62 4.81 1de5A1 PHE 153 HB2 -0.37 -0.05 -0.05 -0.04 3.15 2.63 1de5A1 PHE 153 HB3 -0.14 -0.10 -0.19 -0.04 3.06 2.59 1de5A1 PHE 153 HD2 -0.18 -0.09 -0.14 -0.04 7.28 6.83 1de5A1 PHE 153 HE2 -0.07 -0.03 -0.09 -0.04 7.38 7.15 1de5A1 PHE 153 HZ 0.02 -0.05 -0.17 -0.04 7.32 7.08 1de5A1 THR 154 H -0.04 -0.05 0.01 -0.55 8.28 7.64 1de5A1 THR 154 HA -0.08 0.32 0.85 -0.75 4.39 4.73 1de5A1 THR 154 HB -2.10 0.08 0.09 -0.04 4.32 2.35 1de5A1 THR 154 HG23 -0.76 0.09 -0.17 -0.04 1.22 0.33 1de5A1 LEU 155 H -0.20 0.17 0.14 -0.55 8.37 7.94 1de5A1 LEU 155 HA 0.16 0.16 0.35 -0.75 4.35 4.27 1de5A1 LEU 155 HB2 -0.07 -0.07 0.03 -0.04 1.64 1.49 1de5A1 LEU 155 HB3 0.01 0.10 -0.02 -0.04 1.64 1.69 1de5A1 LEU 155 HG 0.01 -0.07 -0.02 -0.04 1.64 1.51 1de5A1 LEU 155 HD13 -0.00 0.03 -0.09 -0.04 0.93 0.82 1de5A1 LEU 155 HD23 0.17 0.04 -0.21 -0.04 0.89 0.85 1de5A1 SER 156 H 0.00 -0.19 -0.32 -0.55 8.46 7.41 1de5A1 SER 156 HA 0.00 0.27 0.62 -0.75 4.49 4.64 1de5A1 SER 156 HB2 -0.07 0.07 0.12 -0.04 3.95 4.03 1de5A1 SER 156 HB3 -0.10 0.02 -0.04 -0.04 3.93 3.76 1de5A1 HIS 157 H 0.20 0.29 -0.45 -0.55 8.41 7.91 1de5A1 HIS 157 HA 0.03 -0.05 0.27 -0.75 4.63 4.13 1de5A1 HIS 157 HB2 0.18 0.14 -0.17 -0.04 3.26 3.37 1de5A1 HIS 157 HB3 0.14 0.04 -0.07 -0.04 3.20 3.26 1de5A1 HIS 157 HD2 0.20 0.34 -0.00 -0.04 6.97 7.46 1de5A1 HIS 157 HE1 0.06 0.05 0.04 -0.04 7.75 7.85 1de5A1 ALA 158 H -0.22 0.08 0.14 -0.55 8.40 7.86 1de5A1 ALA 158 HA 0.02 0.18 0.43 -0.75 4.34 4.20 1de5A1 ALA 158 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.39 1de5A1 ASP 159 H 0.93 -0.02 -0.24 -0.55 8.40 8.52 1de5A1 ASP 159 HA 0.09 0.14 0.67 -0.75 4.63 4.77 1de5A1 ASP 159 HB2 0.13 0.09 0.08 -0.04 2.71 2.96 1de5A1 ASP 159 HB3 -0.31 -0.02 0.12 -0.04 2.70 2.46 1de5A1 ASP 160 H 0.04 0.20 0.21 -0.55 8.40 8.31 1de5A1 ASP 160 HA 0.06 0.18 0.26 -0.75 4.63 4.37 1de5A1 ASP 160 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 1de5A1 ASP 160 HB3 0.03 0.04 0.01 -0.04 2.70 2.73 1de5A1 SER 161 H 0.00 0.04 -0.19 -0.55 8.46 7.77 1de5A1 SER 161 HA 0.02 0.17 0.51 -0.75 4.49 4.43 1de5A1 SER 161 HB2 -0.04 -0.04 -0.00 -0.04 3.95 3.82 1de5A1 SER 161 HB3 -0.03 0.06 -0.02 -0.04 3.93 3.90 1de5A1 ILE 162 H -0.07 0.03 -0.18 -0.55 8.25 7.48 1de5A1 ILE 162 HA -0.07 0.06 0.46 -0.75 4.18 3.87 1de5A1 ILE 162 HB -0.27 0.04 0.10 -0.04 1.89 1.71 1de5A1 ILE 162 HG12 -0.17 -0.03 0.03 -0.04 1.49 1.28 1de5A1 ILE 162 HG13 -0.33 -0.10 0.06 -0.04 1.21 0.81 1de5A1 ILE 162 HG23 0.04 -0.01 0.07 -0.04 0.93 0.99 1de5A1 ILE 162 HD13 -0.37 0.02 0.06 -0.04 0.88 0.54 1de5A1 ARG 163 H 0.09 0.62 -0.18 -0.55 8.46 8.44 1de5A1 ARG 163 HA 0.29 0.15 0.26 -0.75 4.34 4.28 1de5A1 ARG 163 HB2 0.13 0.25 -0.04 -0.04 1.90 2.20 1de5A1 ARG 163 HB3 0.10 0.01 0.03 -0.04 1.80 1.90 1de5A1 ARG 163 HG2 0.12 -0.07 -0.07 -0.04 1.67 1.61 1de5A1 ARG 163 HG3 0.16 -0.04 -0.09 -0.04 1.67 1.67 1de5A1 ARG 163 HD2 0.07 0.08 -0.09 -0.04 3.22 3.24 1de5A1 ARG 163 HD3 0.10 0.36 -0.18 -0.04 3.22 3.45 1de5A1 GLN 164 H 0.08 0.53 -0.20 -0.55 8.47 8.34 1de5A1 GLN 164 HA 0.06 0.02 0.35 -0.75 4.36 4.04 1de5A1 GLN 164 HB2 0.04 0.18 0.20 -0.04 2.15 2.53 1de5A1 GLN 164 HB3 0.04 0.02 0.08 -0.04 2.02 2.13 1de5A1 GLN 164 HG2 0.02 -0.01 0.00 -0.04 2.40 2.37 1de5A1 GLN 164 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.26 1de5A1 GLN 164 HE21 0.03 0.05 -0.01 -0.04 6.97 7.00 1de5A1 GLN 164 HE22 0.01 -0.06 0.05 -0.04 7.69 7.65 1de5A1 PHE 165 H 0.11 0.52 -0.33 -0.55 8.34 8.08 1de5A1 PHE 165 HA -0.18 0.00 0.41 -0.75 4.62 4.09 1de5A1 PHE 165 HB2 -0.27 0.05 0.15 -0.04 3.15 3.04 1de5A1 PHE 165 HB3 -0.54 0.22 0.16 -0.04 3.06 2.86 1de5A1 PHE 165 HD2 -1.39 0.07 -0.10 -0.04 7.28 5.82 1de5A1 PHE 165 HE2 -1.20 0.01 -0.02 -0.04 7.38 6.14 1de5A1 PHE 165 HZ -0.38 -0.10 0.08 -0.04 7.32 6.87 1de5A1 TRP 166 H 0.16 0.59 -0.14 -0.55 7.97 8.03 1de5A1 TRP 166 HA -0.04 0.00 0.56 -0.75 4.62 4.39 1de5A1 TRP 166 HB2 0.07 0.23 -0.04 -0.04 3.23 3.45 1de5A1 TRP 166 HB3 0.04 -0.10 -0.10 -0.04 3.23 3.02 1de5A1 TRP 166 HD1 0.10 0.13 -0.13 -0.04 7.22 7.28 1de5A1 TRP 166 HE1 0.03 0.33 -0.10 -0.04 10.20 10.42 1de5A1 TRP 166 HE3 0.07 -0.02 -0.01 -0.04 7.59 7.59 1de5A1 TRP 166 HZ2 -0.18 -0.20 -0.33 -0.04 7.44 6.69 1de5A1 TRP 166 HZ3 -0.17 0.37 0.12 -0.04 7.13 7.41 1de5A1 TRP 166 HH2 -0.32 0.07 -0.14 -0.04 7.19 6.76 1de5A1 ILE 167 H 0.18 0.81 -0.00 -0.55 8.25 8.68 1de5A1 ILE 167 HA 0.10 0.01 0.36 -0.75 4.18 3.89 1de5A1 ILE 167 HB 0.06 0.10 0.17 -0.04 1.89 2.18 1de5A1 ILE 167 HG12 0.08 0.01 0.05 -0.04 1.49 1.59 1de5A1 ILE 167 HG13 0.13 0.06 0.01 -0.04 1.21 1.37 1de5A1 ILE 167 HG23 0.04 0.00 -0.14 -0.04 0.93 0.79 1de5A1 ILE 167 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.78 1de5A1 ASP 168 H -0.04 0.66 -0.16 -0.55 8.40 8.31 1de5A1 ASP 168 HA -0.03 0.03 0.41 -0.75 4.63 4.28 1de5A1 ASP 168 HB2 -0.18 0.01 0.19 -0.04 2.71 2.69 1de5A1 ASP 168 HB3 -0.09 0.06 0.12 -0.04 2.70 2.75 1de5A1 HIS 169 H -0.13 0.40 -0.30 -0.55 8.41 7.83 1de5A1 HIS 169 HA -0.18 0.12 0.29 -0.75 4.63 4.11 1de5A1 HIS 169 HB2 -0.61 -0.06 -0.05 -0.04 3.26 2.50 1de5A1 HIS 169 HB3 -0.06 0.18 0.11 -0.04 3.20 3.38 1de5A1 HIS 169 HD2 0.38 0.04 -0.18 -0.04 6.97 7.17 1de5A1 HIS 169 HE1 0.12 -0.04 0.10 -0.04 7.75 7.89 1de5A1 CYS 170 H 0.01 0.48 -0.26 -0.55 8.50 8.18 1de5A1 CYS 170 HA -0.21 -0.02 0.50 -0.75 4.58 4.10 1de5A1 CYS 170 HB2 0.03 0.18 0.17 -0.04 2.97 3.31 1de5A1 CYS 170 HB3 -0.00 0.03 -0.02 -0.04 2.97 2.93 1de5A1 LYS 171 H -0.02 0.54 -0.02 -0.55 8.42 8.37 1de5A1 LYS 171 HA -0.02 0.17 0.48 -0.75 4.32 4.20 1de5A1 LYS 171 HB2 -0.02 0.08 0.24 -0.04 1.87 2.13 1de5A1 LYS 171 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.69 1de5A1 LYS 171 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1de5A1 LYS 171 HG3 0.01 0.05 0.12 -0.04 1.46 1.60 1de5A1 LYS 171 HD2 0.02 -0.04 -0.19 -0.04 1.69 1.44 1de5A1 LYS 171 HD3 0.00 -0.06 -0.13 -0.04 1.68 1.45 1de5A1 LYS 171 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1de5A1 LYS 171 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.85 1de5A1 ALA 172 H -0.03 0.59 -0.15 -0.55 8.40 8.26 1de5A1 ALA 172 HA -0.02 0.00 0.44 -0.75 4.34 4.00 1de5A1 ALA 172 HB3 0.02 0.06 0.03 -0.04 1.41 1.48 1de5A1 SER 173 H -0.11 0.49 -0.33 -0.55 8.46 7.96 1de5A1 SER 173 HA 0.15 -0.09 0.30 -0.75 4.49 4.10 1de5A1 SER 173 HB2 -0.13 0.16 0.15 -0.04 3.95 4.09 1de5A1 SER 173 HB3 0.03 -0.11 -0.09 -0.04 3.93 3.72 1de5A1 ARG 174 H -0.05 0.46 -0.56 -0.55 8.46 7.75 1de5A1 ARG 174 HA -0.13 -0.02 0.40 -0.75 4.34 3.84 1de5A1 ARG 174 HB2 -0.09 0.29 0.21 -0.04 1.90 2.27 1de5A1 ARG 174 HB3 -0.26 -0.05 -0.01 -0.04 1.80 1.44 1de5A1 ARG 174 HG2 0.07 -0.09 -0.03 -0.04 1.67 1.59 1de5A1 ARG 174 HG3 0.01 0.12 0.01 -0.04 1.67 1.77 1de5A1 ARG 174 HD2 0.07 -0.09 -0.12 -0.04 3.22 3.03 1de5A1 ARG 174 HD3 0.01 0.13 0.09 -0.04 3.22 3.41 1de5A1 ARG 175 H -0.10 0.45 -0.14 -0.55 8.46 8.11 1de5A1 ARG 175 HA -0.13 0.02 0.47 -0.75 4.34 3.95 1de5A1 ARG 175 HB2 -0.07 0.11 0.15 -0.04 1.90 2.05 1de5A1 ARG 175 HB3 -0.07 -0.08 0.07 -0.04 1.80 1.68 1de5A1 ARG 175 HG2 -0.07 -0.03 -0.01 -0.04 1.67 1.52 1de5A1 ARG 175 HG3 -0.08 0.15 0.05 -0.04 1.67 1.75 1de5A1 ARG 175 HD2 -0.04 -0.06 0.01 -0.04 3.22 3.09 1de5A1 ARG 175 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1de5A1 VAL 176 H -0.19 0.44 -0.29 -0.55 8.24 7.65 1de5A1 VAL 176 HA -0.24 -0.02 0.32 -0.75 4.13 3.44 1de5A1 VAL 176 HB -0.93 0.17 -0.03 -0.04 2.12 1.29 1de5A1 VAL 176 HG13 -1.60 -0.02 -0.22 -0.04 0.97 -0.91 1de5A1 VAL 176 HG23 -0.12 0.02 -0.21 -0.04 0.95 0.60 1de5A1 SER 177 H -0.35 0.52 -0.28 -0.55 8.46 7.81 1de5A1 SER 177 HA -0.65 0.01 0.40 -0.75 4.49 3.50 1de5A1 SER 177 HB2 0.15 -0.03 -0.02 -0.04 3.95 4.00 1de5A1 SER 177 HB3 0.05 0.16 0.12 -0.04 3.93 4.22 1de5A1 ALA 178 H -0.19 0.66 -0.11 -0.55 8.40 8.21 1de5A1 ALA 178 HA 0.09 0.14 0.22 -0.75 4.34 4.03 1de5A1 ALA 178 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 1de5A1 TYR 179 H -0.02 0.46 -0.40 -0.55 8.29 7.77 1de5A1 TYR 179 HA -0.09 -0.02 0.47 -0.75 4.56 4.17 1de5A1 TYR 179 HB2 -0.08 -0.07 0.09 -0.04 3.06 2.96 1de5A1 TYR 179 HB3 -0.20 0.12 0.24 -0.04 2.98 3.10 1de5A1 TYR 179 HD2 -0.05 0.07 0.02 -0.04 7.15 7.15 1de5A1 TYR 179 HE2 0.21 -0.02 -0.09 -0.04 6.85 6.92 1de5A1 PHE 180 H -0.20 0.49 -0.27 -0.55 8.34 7.81 1de5A1 PHE 180 HA -0.45 -0.08 0.37 -0.75 4.62 3.72 1de5A1 PHE 180 HB2 -0.07 0.24 0.24 -0.04 3.15 3.52 1de5A1 PHE 180 HB3 -0.08 -0.03 -0.00 -0.04 3.06 2.91 1de5A1 PHE 180 HD2 -0.12 -0.01 -0.18 -0.04 7.28 6.93 1de5A1 PHE 180 HE2 -0.00 -0.05 -0.17 -0.04 7.38 7.12 1de5A1 PHE 180 HZ -0.71 -0.10 -0.15 -0.04 7.32 6.33 1de5A1 GLY 181 H 0.08 0.53 -0.02 -0.55 8.43 8.47 1de5A1 GLY 181 HA2 0.10 0.41 0.51 -0.51 4.01 4.52 1de5A1 GLY 181 HA3 0.15 0.11 0.50 -0.51 4.01 4.26 1de5A1 GLU 182 H -0.29 0.59 -0.05 -0.55 8.60 8.30 1de5A1 GLU 182 HA -0.59 -0.02 0.29 -0.75 4.29 3.22 1de5A1 GLU 182 HB2 -0.25 0.12 0.20 -0.04 2.09 2.11 1de5A1 GLU 182 HB3 -0.19 -0.06 -0.05 -0.04 1.99 1.65 1de5A1 GLU 182 HG2 -0.41 -0.06 0.04 -0.04 2.34 1.86 1de5A1 GLU 182 HG3 -1.50 -0.01 0.07 -0.04 2.34 0.86 1de5A1 GLN 183 H -0.19 0.42 -0.35 -0.55 8.47 7.81 1de5A1 GLN 183 HA -0.07 0.00 0.53 -0.75 4.36 4.06 1de5A1 GLN 183 HB2 -0.27 0.19 0.20 -0.04 2.15 2.23 1de5A1 GLN 183 HB3 -0.13 -0.08 -0.02 -0.04 2.02 1.74 1de5A1 GLN 183 HG2 -0.42 0.11 0.07 -0.04 2.40 2.11 1de5A1 GLN 183 HG3 -0.52 -0.12 -0.01 -0.04 2.39 1.70 1de5A1 GLN 183 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 1de5A1 GLN 183 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.62 1de5A1 LEU 184 H -0.05 0.66 0.08 -0.55 8.37 8.51 1de5A1 LEU 184 HA -0.03 0.15 0.93 -0.75 4.35 4.65 1de5A1 LEU 184 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 1de5A1 LEU 184 HB3 -0.03 -0.00 0.19 -0.04 1.64 1.76 1de5A1 LEU 184 HG -0.09 -0.00 0.05 -0.04 1.64 1.56 1de5A1 LEU 184 HD13 -0.11 -0.01 0.06 -0.04 0.93 0.82 1de5A1 LEU 184 HD23 -0.05 0.05 -0.00 -0.04 0.89 0.85 1de5A1 GLY 185 H 0.03 0.43 -0.15 -0.55 8.43 8.19 1de5A1 GLY 185 HA2 0.08 -0.02 0.24 -0.51 4.01 3.80 1de5A1 GLY 185 HA3 0.03 -0.01 0.38 -0.51 4.01 3.91 1de5A1 THR 186 H 0.06 0.16 -0.25 -0.55 8.28 7.70 1de5A1 THR 186 HA 0.06 0.18 0.81 -0.75 4.39 4.68 1de5A1 THR 186 HB 0.03 0.03 -0.11 -0.04 4.32 4.24 1de5A1 THR 186 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.11 1de5A1 PRO 187 HA 0.11 0.08 0.31 -0.51 4.44 4.43 1de5A1 PRO 187 HB2 -0.01 -0.08 -0.36 -0.04 2.28 1.79 1de5A1 PRO 187 HB3 0.05 -0.02 -0.61 -0.04 2.02 1.39 1de5A1 PRO 187 HG2 0.06 -0.03 -0.05 -0.04 2.03 1.96 1de5A1 PRO 187 HG3 0.04 0.04 -0.02 -0.04 2.03 2.05 1de5A1 PRO 187 HD2 0.07 0.04 0.16 -0.04 3.68 3.91 1de5A1 PRO 187 HD3 0.05 0.17 0.17 -0.04 3.65 4.00 1de5A1 SER 188 H 0.11 0.57 0.25 -0.55 8.46 8.85 1de5A1 SER 188 HA 0.09 0.23 0.93 -0.75 4.49 4.98 1de5A1 SER 188 HB2 0.29 0.59 0.28 -0.04 3.95 5.07 1de5A1 SER 188 HB3 0.21 0.10 0.25 -0.04 3.93 4.46 1de5A1 VAL 189 H -0.00 0.16 0.12 -0.55 8.24 7.97 1de5A1 VAL 189 HA -0.18 0.21 0.91 -0.75 4.13 4.31 1de5A1 VAL 189 HB -0.08 -0.09 0.05 -0.04 2.12 1.96 1de5A1 VAL 189 HG13 -0.15 -0.01 -0.32 -0.04 0.97 0.45 1de5A1 VAL 189 HG23 -0.51 0.05 -0.18 -0.04 0.95 0.26 1de5A1 MET 190 H -0.17 0.95 0.34 -0.55 8.47 9.04 1de5A1 MET 190 HA 0.06 0.43 1.26 -0.75 4.52 5.51 1de5A1 MET 190 HB2 0.25 -0.05 -0.11 -0.04 2.15 2.20 1de5A1 MET 190 HB3 0.19 -0.01 0.10 -0.04 2.03 2.27 1de5A1 MET 190 HG2 -0.02 0.11 -0.33 -0.04 2.63 2.35 1de5A1 MET 190 HG3 0.15 -0.13 -0.38 -0.04 2.56 2.16 1de5A1 MET 190 HE3 0.05 0.02 -0.13 -0.04 2.10 1.99 1de5A1 ASN 191 H -0.03 0.48 0.28 -0.55 8.53 8.71 1de5A1 ASN 191 HA -0.04 0.11 0.57 -0.75 4.76 4.64 1de5A1 ASN 191 HB2 0.01 0.02 -0.11 -0.04 2.88 2.75 1de5A1 ASN 191 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 1de5A1 ASN 191 HD21 0.06 -0.03 -0.32 -0.04 7.03 6.70 1de5A1 ASN 191 HD22 0.15 -0.01 -0.25 -0.04 7.74 7.60 1de5A1 ILE 192 H -0.06 0.55 0.24 -0.55 8.25 8.43 1de5A1 ILE 192 HA -0.01 0.28 1.37 -0.75 4.18 5.06 1de5A1 ILE 192 HB -0.09 0.02 0.29 -0.04 1.89 2.07 1de5A1 ILE 192 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.30 1de5A1 ILE 192 HG13 -0.02 0.13 -0.23 -0.04 1.21 1.05 1de5A1 ILE 192 HG23 -0.04 -0.04 -0.19 -0.04 0.93 0.62 1de5A1 ILE 192 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1de5A1 TRP 193 H 0.15 0.32 0.05 -0.55 7.97 7.95 1de5A1 TRP 193 HA -0.05 0.23 0.97 -0.75 4.62 5.01 1de5A1 TRP 193 HB2 -0.02 -0.02 -0.10 -0.04 3.23 3.05 1de5A1 TRP 193 HB3 0.00 -0.03 -0.01 -0.04 3.23 3.15 1de5A1 TRP 193 HD1 0.07 0.24 -0.06 -0.04 7.22 7.43 1de5A1 TRP 193 HE1 -0.00 -0.04 -0.14 -0.04 10.20 9.98 1de5A1 TRP 193 HE3 -0.09 -0.05 -0.20 -0.04 7.59 7.22 1de5A1 TRP 193 HZ2 -0.15 0.04 -0.15 -0.04 7.44 7.14 1de5A1 TRP 193 HZ3 -0.69 -0.05 -0.17 -0.04 7.13 6.18 1de5A1 TRP 193 HH2 -0.24 0.03 -0.20 -0.04 7.19 6.73 1de5A1 ILE 194 H -0.63 0.25 0.14 -0.55 8.25 7.46 1de5A1 ILE 194 HA -0.73 0.21 0.85 -0.75 4.18 3.76 1de5A1 ILE 194 HB -0.47 -0.11 0.18 -0.04 1.89 1.44 1de5A1 ILE 194 HG12 -0.25 0.11 0.07 -0.04 1.49 1.38 1de5A1 ILE 194 HG13 -0.42 -0.01 -0.09 -0.04 1.21 0.65 1de5A1 ILE 194 HG23 -0.22 0.01 -0.14 -0.04 0.93 0.53 1de5A1 ILE 194 HD13 -0.20 -0.04 -0.00 -0.04 0.88 0.60 1de5A1 PRO 195 HA -0.83 0.23 0.71 -0.51 4.44 4.04 1de5A1 PRO 195 HB2 -0.25 0.06 0.12 -0.04 2.28 2.16 1de5A1 PRO 195 HB3 -0.32 0.03 0.13 -0.04 2.02 1.82 1de5A1 PRO 195 HG2 -0.38 0.01 -0.07 -0.04 2.03 1.56 1de5A1 PRO 195 HG3 -0.25 0.00 0.07 -0.04 2.03 1.81 1de5A1 PRO 195 HD2 -0.59 -0.05 0.20 -0.04 3.68 3.20 1de5A1 PRO 195 HD3 -0.63 0.15 0.07 -0.04 3.65 3.19 1de5A1 ASP 196 H -0.49 -0.12 -0.25 -0.55 8.40 6.99 1de5A1 ASP 196 HA -0.49 0.45 0.51 -0.75 4.63 4.35 1de5A1 ASP 196 HB2 -0.24 -0.03 0.07 -0.04 2.71 2.46 1de5A1 ASP 196 HB3 0.03 0.02 0.02 -0.04 2.70 2.72 1de5A1 GLY 197 H -0.69 0.48 0.35 -0.55 8.43 8.03 1de5A1 GLY 197 HA2 -0.38 -0.18 0.34 -0.51 4.01 3.28 1de5A1 GLY 197 HA3 -0.25 0.32 0.61 -0.51 4.01 4.18 1de5A1 MET 198 H 0.11 0.37 0.26 -0.55 8.47 8.67 1de5A1 MET 198 HA 0.08 0.24 1.05 -0.75 4.52 5.12 1de5A1 MET 198 HB2 0.27 0.03 -0.03 -0.04 2.15 2.37 1de5A1 MET 198 HB3 0.14 -0.08 -0.02 -0.04 2.03 2.02 1de5A1 MET 198 HG2 0.57 0.01 -0.35 -0.04 2.63 2.82 1de5A1 MET 198 HG3 0.33 -0.05 -0.10 -0.04 2.56 2.70 1de5A1 MET 198 HE3 0.07 -0.03 -0.02 -0.04 2.10 2.08 1de5A1 LYS 199 H 0.04 0.19 0.19 -0.55 8.42 8.28 1de5A1 LYS 199 HA 0.03 -0.15 0.20 -0.75 4.32 3.64 1de5A1 LYS 199 HB2 0.00 0.30 0.19 -0.04 1.87 2.33 1de5A1 LYS 199 HB3 0.02 -0.05 0.10 -0.04 1.79 1.81 1de5A1 LYS 199 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 1de5A1 LYS 199 HG3 0.00 -0.17 0.00 -0.04 1.46 1.26 1de5A1 LYS 199 HD2 -0.00 0.06 0.04 -0.04 1.69 1.75 1de5A1 LYS 199 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 1de5A1 LYS 199 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1de5A1 LYS 199 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.91 1de5A1 ASP 200 H 0.05 0.07 -0.10 -0.55 8.40 7.87 1de5A1 ASP 200 HA 0.02 0.27 0.96 -0.75 4.63 5.12 1de5A1 ASP 200 HB2 0.02 -0.03 -0.11 -0.04 2.71 2.54 1de5A1 ASP 200 HB3 0.02 0.09 -0.01 -0.04 2.70 2.75 1de5A1 ILE 201 H 0.01 0.12 0.09 -0.55 8.25 7.92 1de5A1 ILE 201 HA -0.00 0.03 0.36 -0.75 4.18 3.81 1de5A1 ILE 201 HB -0.01 -0.02 0.07 -0.04 1.89 1.90 1de5A1 ILE 201 HG12 -0.00 -0.08 0.15 -0.04 1.49 1.52 1de5A1 ILE 201 HG13 -0.01 0.03 0.05 -0.04 1.21 1.25 1de5A1 ILE 201 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 1de5A1 ILE 201 HD13 -0.00 0.02 0.03 -0.04 0.88 0.88 1de5A1 THR 202 H -0.04 0.17 0.16 -0.55 8.28 8.02 1de5A1 THR 202 HA -0.05 0.10 0.87 -0.75 4.39 4.56 1de5A1 THR 202 HB -0.21 0.02 0.04 -0.04 4.32 4.13 1de5A1 THR 202 HG23 -0.48 -0.04 -0.34 -0.04 1.22 0.32 1de5A1 VAL 203 H -0.07 0.13 0.14 -0.55 8.24 7.90 1de5A1 VAL 203 HA -0.07 0.19 0.63 -0.75 4.13 4.12 1de5A1 VAL 203 HB -0.06 -0.06 0.11 -0.04 2.12 2.07 1de5A1 VAL 203 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 1de5A1 VAL 203 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 1de5A1 ASP 204 H -0.13 0.12 0.01 -0.55 8.40 7.86 1de5A1 ASP 204 HA -0.11 0.33 1.37 -0.75 4.63 5.47 1de5A1 ASP 204 HB2 -0.07 0.09 -0.01 -0.04 2.71 2.68 1de5A1 ASP 204 HB3 -0.09 0.03 0.21 -0.04 2.70 2.80 1de5A1 ARG 205 H -0.18 0.33 -0.05 -0.55 8.46 8.02 1de5A1 ARG 205 HA -0.54 0.12 0.45 -0.75 4.34 3.62 1de5A1 ARG 205 HB2 -0.15 0.04 0.03 -0.04 1.90 1.78 1de5A1 ARG 205 HB3 -0.10 0.04 0.05 -0.04 1.80 1.75 1de5A1 ARG 205 HG2 -1.13 0.00 -0.04 -0.04 1.67 0.47 1de5A1 ARG 205 HG3 -0.54 -0.06 -0.20 -0.04 1.67 0.83 1de5A1 ARG 205 HD2 -0.16 0.07 -0.02 -0.04 3.22 3.07 1de5A1 ARG 205 HD3 -0.09 -0.00 0.00 -0.04 3.22 3.09 1de5A1 LEU 206 H -0.06 0.01 -0.23 -0.55 8.37 7.55 1de5A1 LEU 206 HA 0.02 0.21 0.69 -0.75 4.35 4.52 1de5A1 LEU 206 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1de5A1 LEU 206 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.63 1de5A1 LEU 206 HG 0.01 -0.02 -0.29 -0.04 1.64 1.31 1de5A1 LEU 206 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 1de5A1 LEU 206 HD23 0.00 0.02 -0.02 -0.04 0.89 0.84 1de5A1 ALA 207 H -0.04 0.05 -0.01 -0.55 8.40 7.86 1de5A1 ALA 207 HA -0.01 0.08 0.37 -0.75 4.34 4.02 1de5A1 ALA 207 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 1de5A1 PRO 208 HA -0.08 0.16 0.40 -0.51 4.44 4.42 1de5A1 PRO 208 HB2 0.07 0.04 -0.09 -0.04 2.28 2.25 1de5A1 PRO 208 HB3 -0.12 0.01 -0.01 -0.04 2.02 1.86 1de5A1 PRO 208 HG2 0.09 0.10 0.00 -0.04 2.03 2.18 1de5A1 PRO 208 HG3 -0.17 0.01 -0.00 -0.04 2.03 1.83 1de5A1 PRO 208 HD2 -0.02 0.02 -0.45 -0.04 3.68 3.18 1de5A1 PRO 208 HD3 -0.08 0.05 0.04 -0.04 3.65 3.62 1de5A1 ARG 209 H 0.01 0.27 -0.32 -0.55 8.46 7.87 1de5A1 ARG 209 HA -0.32 0.01 0.44 -0.75 4.34 3.71 1de5A1 ARG 209 HB2 0.06 0.10 0.21 -0.04 1.90 2.22 1de5A1 ARG 209 HB3 0.10 -0.02 0.08 -0.04 1.80 1.92 1de5A1 ARG 209 HG2 -0.34 0.09 0.15 -0.04 1.67 1.53 1de5A1 ARG 209 HG3 0.05 -0.05 0.12 -0.04 1.67 1.75 1de5A1 ARG 209 HD2 0.12 0.12 0.13 -0.04 3.22 3.56 1de5A1 ARG 209 HD3 0.14 -0.08 0.10 -0.04 3.22 3.34 1de5A1 GLN 210 H 0.03 0.74 -0.10 -0.55 8.47 8.59 1de5A1 GLN 210 HA 0.11 0.04 0.37 -0.75 4.36 4.13 1de5A1 GLN 210 HB2 0.03 0.07 0.12 -0.04 2.15 2.33 1de5A1 GLN 210 HB3 0.04 -0.02 -0.09 -0.04 2.02 1.91 1de5A1 GLN 210 HG2 0.05 0.01 0.01 -0.04 2.40 2.43 1de5A1 GLN 210 HG3 0.06 -0.01 -0.00 -0.04 2.39 2.40 1de5A1 GLN 210 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1de5A1 GLN 210 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 1de5A1 ARG 211 H 0.00 0.49 -0.22 -0.55 8.46 8.18 1de5A1 ARG 211 HA 0.04 0.01 0.42 -0.75 4.34 4.05 1de5A1 ARG 211 HB2 -0.02 0.09 0.19 -0.04 1.90 2.12 1de5A1 ARG 211 HB3 0.02 0.03 -0.04 -0.04 1.80 1.76 1de5A1 ARG 211 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.60 1de5A1 ARG 211 HG3 0.00 -0.02 -0.00 -0.04 1.67 1.61 1de5A1 ARG 211 HD2 -0.03 0.28 -0.25 -0.04 3.22 3.18 1de5A1 ARG 211 HD3 0.01 0.04 -0.16 -0.04 3.22 3.07 1de5A1 LEU 212 H -0.05 0.62 -0.06 -0.55 8.37 8.33 1de5A1 LEU 212 HA -0.02 0.07 0.30 -0.75 4.35 3.94 1de5A1 LEU 212 HB2 -0.22 -0.10 0.01 -0.04 1.64 1.28 1de5A1 LEU 212 HB3 -0.37 0.13 0.14 -0.04 1.64 1.49 1de5A1 LEU 212 HG -0.05 0.06 -0.28 -0.04 1.64 1.33 1de5A1 LEU 212 HD13 -0.05 -0.04 -0.06 -0.04 0.93 0.74 1de5A1 LEU 212 HD23 -0.71 -0.02 -0.14 -0.04 0.89 -0.02 1de5A1 LEU 213 H 0.16 0.57 -0.30 -0.55 8.37 8.26 1de5A1 LEU 213 HA 0.27 0.01 0.33 -0.75 4.35 4.20 1de5A1 LEU 213 HB2 0.35 0.02 0.09 -0.04 1.64 2.06 1de5A1 LEU 213 HB3 0.17 0.13 0.16 -0.04 1.64 2.06 1de5A1 LEU 213 HG 0.15 -0.00 -0.16 -0.04 1.64 1.58 1de5A1 LEU 213 HD13 0.36 -0.02 -0.01 -0.04 0.93 1.23 1de5A1 LEU 213 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1de5A1 ALA 214 H 0.10 0.52 -0.04 -0.55 8.40 8.44 1de5A1 ALA 214 HA 0.10 0.04 0.48 -0.75 4.34 4.20 1de5A1 ALA 214 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 1de5A1 ALA 215 H 0.07 0.61 -0.28 -0.55 8.40 8.25 1de5A1 ALA 215 HA 0.07 -0.03 0.37 -0.75 4.34 4.00 1de5A1 ALA 215 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1de5A1 LEU 216 H 0.05 0.63 -0.12 -0.55 8.37 8.38 1de5A1 LEU 216 HA 0.03 -0.02 0.39 -0.75 4.35 3.99 1de5A1 LEU 216 HB2 -0.31 0.10 0.11 -0.04 1.64 1.49 1de5A1 LEU 216 HB3 -0.25 -0.00 -0.04 -0.04 1.64 1.30 1de5A1 LEU 216 HG -0.04 0.05 0.01 -0.04 1.64 1.61 1de5A1 LEU 216 HD13 -0.23 -0.02 -0.11 -0.04 0.93 0.53 1de5A1 LEU 216 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.73 1de5A1 ASP 217 H 0.18 0.59 -0.15 -0.55 8.40 8.47 1de5A1 ASP 217 HA 0.20 0.05 0.35 -0.75 4.63 4.48 1de5A1 ASP 217 HB2 0.12 0.09 0.16 -0.04 2.71 3.04 1de5A1 ASP 217 HB3 0.09 -0.04 -0.03 -0.04 2.70 2.68 1de5A1 GLU 218 H 0.09 0.40 -0.40 -0.55 8.60 8.14 1de5A1 GLU 218 HA 0.06 -0.00 0.44 -0.75 4.29 4.03 1de5A1 GLU 218 HB2 0.06 0.09 0.15 -0.04 2.09 2.35 1de5A1 GLU 218 HB3 0.06 0.04 0.08 -0.04 1.99 2.12 1de5A1 GLU 218 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 1de5A1 GLU 218 HG3 0.04 -0.02 0.04 -0.04 2.34 2.37 1de5A1 VAL 219 H 0.07 0.80 0.06 -0.55 8.24 8.62 1de5A1 VAL 219 HA 0.04 -0.04 0.36 -0.75 4.13 3.73 1de5A1 VAL 219 HB 0.06 0.06 0.19 -0.04 2.12 2.39 1de5A1 VAL 219 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.73 1de5A1 VAL 219 HG23 0.05 -0.01 0.05 -0.04 0.95 0.99 1de5A1 ILE 220 H 0.11 0.54 -0.30 -0.55 8.25 8.05 1de5A1 ILE 220 HA 0.07 0.22 1.06 -0.75 4.18 4.78 1de5A1 ILE 220 HB 0.10 -0.00 0.13 -0.04 1.89 2.08 1de5A1 ILE 220 HG12 0.18 0.19 -0.03 -0.04 1.49 1.78 1de5A1 ILE 220 HG13 0.10 0.04 -0.23 -0.04 1.21 1.08 1de5A1 ILE 220 HG23 0.14 -0.02 -0.14 -0.04 0.93 0.87 1de5A1 ILE 220 HD13 0.16 -0.02 -0.09 -0.04 0.88 0.89 1de5A1 SER 221 H 0.06 0.43 -0.36 -0.55 8.46 8.04 1de5A1 SER 221 HA 0.05 0.06 0.42 -0.75 4.49 4.26 1de5A1 SER 221 HB2 0.03 -0.13 0.06 -0.04 3.95 3.87 1de5A1 SER 221 HB3 0.04 0.06 0.14 -0.04 3.93 4.13 1de5A1 GLU 222 H 0.03 0.15 -0.32 -0.55 8.60 7.91 1de5A1 GLU 222 HA 0.02 0.02 0.63 -0.75 4.29 4.20 1de5A1 GLU 222 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 1de5A1 GLU 222 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1de5A1 GLU 222 HG2 0.00 0.11 -0.20 -0.04 2.34 2.20 1de5A1 GLU 222 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 1de5A1 LYS 223 H 0.02 0.10 0.19 -0.55 8.42 8.18 1de5A1 LYS 223 HA 0.04 0.16 0.69 -0.75 4.32 4.46 1de5A1 LYS 223 HB2 0.02 -0.07 0.19 -0.04 1.87 1.97 1de5A1 LYS 223 HB3 0.03 -0.00 0.03 -0.04 1.79 1.80 1de5A1 LYS 223 HG2 0.03 0.03 0.04 -0.04 1.46 1.51 1de5A1 LYS 223 HG3 0.03 0.12 -0.11 -0.04 1.46 1.46 1de5A1 LYS 223 HD2 0.02 -0.08 0.05 -0.04 1.69 1.64 1de5A1 LYS 223 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1de5A1 LYS 223 HE2 0.02 0.02 0.06 -0.04 2.99 3.05 1de5A1 LYS 223 HE3 0.02 0.14 0.13 -0.04 2.99 3.24 1de5A1 LEU 224 H 0.06 0.26 0.24 -0.55 8.37 8.38 1de5A1 LEU 224 HA 0.04 0.12 0.84 -0.75 4.35 4.60 1de5A1 LEU 224 HB2 0.09 0.06 -0.05 -0.04 1.64 1.70 1de5A1 LEU 224 HB3 0.03 -0.10 0.04 -0.04 1.64 1.56 1de5A1 LEU 224 HG -0.03 0.29 -0.18 -0.04 1.64 1.68 1de5A1 LEU 224 HD13 -0.33 -0.03 -0.15 -0.04 0.93 0.38 1de5A1 LEU 224 HD23 -0.03 0.02 -0.26 -0.04 0.89 0.58 1de5A1 ASN 225 H 0.12 0.11 0.10 -0.55 8.53 8.31 1de5A1 ASN 225 HA 0.03 0.22 0.60 -0.75 4.76 4.85 1de5A1 ASN 225 HB2 0.08 0.04 0.10 -0.04 2.88 3.06 1de5A1 ASN 225 HB3 0.06 -0.02 0.15 -0.04 2.79 2.94 1de5A1 ASN 225 HD21 -0.10 0.03 -0.01 -0.04 7.03 6.90 1de5A1 ASN 225 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 1de5A1 PRO 226 HA 0.03 0.34 0.41 -0.51 4.44 4.71 1de5A1 PRO 226 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 1de5A1 PRO 226 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 1de5A1 PRO 226 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 1de5A1 PRO 226 HG3 0.01 0.08 0.15 -0.04 2.03 2.23 1de5A1 PRO 226 HD2 -0.01 -0.03 0.24 -0.04 3.68 3.84 1de5A1 PRO 226 HD3 0.03 0.43 0.42 -0.04 3.65 4.49 1de5A1 ALA 227 H -0.10 0.01 -0.45 -0.55 8.40 7.31 1de5A1 ALA 227 HA -0.04 0.14 0.38 -0.75 4.34 4.07 1de5A1 ALA 227 HB3 -0.19 -0.01 -0.01 -0.04 1.41 1.16 1de5A1 HIS 228 H 0.01 1.11 -0.15 -0.55 8.41 8.83 1de5A1 HIS 228 HA 0.05 0.25 0.92 -0.75 4.63 5.09 1de5A1 HIS 228 HB2 0.07 0.00 0.10 -0.04 3.26 3.39 1de5A1 HIS 228 HB3 0.06 -0.02 0.15 -0.04 3.20 3.35 1de5A1 HIS 228 HD2 0.03 0.16 -0.57 -0.04 6.97 6.54 1de5A1 HIS 228 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1de5A1 HIS 229 H 0.15 0.43 0.01 -0.55 8.41 8.47 1de5A1 HIS 229 HA 0.04 0.25 0.85 -0.75 4.63 5.02 1de5A1 HIS 229 HB2 0.05 -0.07 -0.32 -0.04 3.26 2.88 1de5A1 HIS 229 HB3 0.05 -0.06 -0.16 -0.04 3.20 3.00 1de5A1 HIS 229 HD2 0.02 -0.00 -0.27 -0.04 6.97 6.67 1de5A1 HIS 229 HE1 0.01 -0.04 -0.10 -0.04 7.75 7.59 1de5A1 ILE 230 H -0.48 0.59 0.26 -0.55 8.25 8.07 1de5A1 ILE 230 HA -0.23 0.18 0.92 -0.75 4.18 4.30 1de5A1 ILE 230 HB -0.23 -0.07 -0.00 -0.04 1.89 1.55 1de5A1 ILE 230 HG12 -0.06 0.03 -0.09 -0.04 1.49 1.33 1de5A1 ILE 230 HG13 -0.08 0.07 -0.51 -0.04 1.21 0.65 1de5A1 ILE 230 HG23 -0.12 -0.02 -0.33 -0.04 0.93 0.42 1de5A1 ILE 230 HD13 -0.10 0.01 -0.22 -0.04 0.88 0.53 1de5A1 ASP 231 H -0.14 0.24 0.17 -0.55 8.40 8.13 1de5A1 ASP 231 HA -0.10 0.22 0.85 -0.75 4.63 4.84 1de5A1 ASP 231 HB2 0.03 0.01 0.20 -0.04 2.71 2.92 1de5A1 ASP 231 HB3 0.06 0.01 -0.08 -0.04 2.70 2.65 1de5A1 ALA 232 H -0.05 0.65 0.22 -0.55 8.40 8.67 1de5A1 ALA 232 HA -0.03 0.35 0.66 -0.75 4.34 4.57 1de5A1 ALA 232 HB3 -0.07 -0.04 -0.33 -0.04 1.41 0.93 1de5A1 VAL 233 H -0.07 0.39 0.18 -0.55 8.24 8.19 1de5A1 VAL 233 HA -0.25 0.20 1.15 -0.75 4.13 4.47 1de5A1 VAL 233 HB -1.19 -0.03 0.01 -0.04 2.12 0.86 1de5A1 VAL 233 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 1de5A1 VAL 233 HG23 0.08 0.03 0.10 -0.04 0.95 1.11 1de5A1 GLU 234 H -0.26 0.71 0.19 -0.55 8.60 8.70 1de5A1 GLU 234 HA -0.10 0.23 1.06 -0.75 4.29 4.72 1de5A1 GLU 234 HB2 -0.07 -0.07 -0.19 -0.04 2.09 1.71 1de5A1 GLU 234 HB3 0.23 -0.03 0.02 -0.04 1.99 2.18 1de5A1 GLU 234 HG2 0.01 0.20 -0.30 -0.04 2.34 2.21 1de5A1 GLU 234 HG3 -0.21 -0.05 -0.18 -0.04 2.34 1.86 1de5A1 SER 235 H 0.15 0.20 0.17 -0.55 8.46 8.43 1de5A1 SER 235 HA 0.58 0.25 0.55 -0.75 4.49 5.12 1de5A1 SER 235 HB2 0.23 -0.07 -0.52 -0.04 3.95 3.54 1de5A1 SER 235 HB3 0.44 -0.00 -0.04 -0.04 3.93 4.29 1de5A1 LYS 236 H 0.14 0.56 0.31 -0.55 8.42 8.87 1de5A1 LYS 236 HA -0.03 0.10 0.73 -0.75 4.32 4.36 1de5A1 LYS 236 HB2 0.52 0.06 -0.19 -0.04 1.87 2.22 1de5A1 LYS 236 HB3 0.13 0.03 -0.16 -0.04 1.79 1.74 1de5A1 LYS 236 HG2 -0.35 -0.16 0.00 -0.04 1.46 0.91 1de5A1 LYS 236 HG3 -1.26 -0.02 0.06 -0.04 1.46 0.20 1de5A1 LYS 236 HD2 0.18 0.00 -0.15 -0.04 1.69 1.68 1de5A1 LYS 236 HD3 0.19 0.04 -0.22 -0.04 1.68 1.64 1de5A1 LYS 236 HE2 -0.29 0.18 -0.20 -0.04 2.99 2.64 1de5A1 LYS 236 HE3 -0.67 -0.07 -0.05 -0.04 2.99 2.16 1de5A1 LEU 237 H -0.21 0.13 0.13 -0.55 8.37 7.87 1de5A1 LEU 237 HA -0.04 0.05 0.70 -0.75 4.35 4.31 1de5A1 LEU 237 HB2 -0.21 0.01 -0.01 -0.04 1.64 1.40 1de5A1 LEU 237 HB3 -0.03 -0.00 -0.04 -0.04 1.64 1.53 1de5A1 LEU 237 HG 0.14 0.07 -0.30 -0.04 1.64 1.52 1de5A1 LEU 237 HD13 -0.21 -0.02 0.01 -0.04 0.93 0.68 1de5A1 LEU 237 HD23 -0.30 -0.02 -0.28 -0.04 0.89 0.24 1de5A1 PHE 238 H -0.13 0.14 0.11 -0.55 8.34 7.90 1de5A1 PHE 238 HA -0.04 0.24 0.46 -0.75 4.62 4.53 1de5A1 PHE 238 HB2 -0.01 0.04 0.12 -0.04 3.15 3.25 1de5A1 PHE 238 HB3 -0.04 0.07 -0.33 -0.04 3.06 2.73 1de5A1 PHE 238 HD2 -0.04 -0.03 -0.22 -0.04 7.28 6.96 1de5A1 PHE 238 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.28 1de5A1 PHE 238 HZ 0.18 0.06 0.07 -0.04 7.32 7.60 1de5A1 GLY 239 H 0.07 0.49 -0.14 -0.55 8.43 8.31 1de5A1 GLY 239 HA2 -0.20 0.20 0.83 -0.51 4.01 4.34 1de5A1 GLY 239 HA3 -0.02 0.13 0.21 -0.51 4.01 3.83 1de5A1 ILE 240 H -0.01 0.55 0.23 -0.55 8.25 8.47 1de5A1 ILE 240 HA -0.02 0.02 0.49 -0.75 4.18 3.92 1de5A1 ILE 240 HB -0.10 0.02 0.04 -0.04 1.89 1.81 1de5A1 ILE 240 HG12 -0.31 -0.02 -0.03 -0.04 1.49 1.09 1de5A1 ILE 240 HG13 -0.38 0.13 0.04 -0.04 1.21 0.96 1de5A1 ILE 240 HG23 -0.14 0.00 -0.08 -0.04 0.93 0.68 1de5A1 ILE 240 HD13 -0.94 0.00 -0.06 -0.04 0.88 -0.17 1de5A1 GLY 241 H -0.00 0.15 0.23 -0.55 8.43 8.26 1de5A1 GLY 241 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.84 1de5A1 GLY 241 HA3 -0.02 0.15 0.55 -0.51 4.01 4.18 1de5A1 ALA 242 H 0.03 0.55 -0.58 -0.55 8.40 7.85 1de5A1 ALA 242 HA -0.01 0.04 0.24 -0.75 4.34 3.86 1de5A1 ALA 242 HB3 -0.07 0.01 -0.16 -0.04 1.41 1.14 1de5A1 GLU 243 H 0.07 -0.02 0.06 -0.55 8.60 8.17 1de5A1 GLU 243 HA 0.31 -0.01 0.45 -0.75 4.29 4.29 1de5A1 GLU 243 HB2 0.04 0.12 0.15 -0.04 2.09 2.36 1de5A1 GLU 243 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 1de5A1 GLU 243 HG2 0.06 0.01 0.04 -0.04 2.34 2.41 1de5A1 GLU 243 HG3 0.27 0.12 -0.01 -0.04 2.34 2.68 1de5A1 SER 244 H 0.07 0.38 -0.11 -0.55 8.46 8.26 1de5A1 SER 244 HA 0.06 0.34 1.35 -0.75 4.49 5.49 1de5A1 SER 244 HB2 0.03 -0.04 -0.02 -0.04 3.95 3.88 1de5A1 SER 244 HB3 0.03 0.05 -0.18 -0.04 3.93 3.79 1de5A1 TYR 245 H 0.13 0.39 0.01 -0.55 8.29 8.27 1de5A1 TYR 245 HA 0.02 0.14 0.67 -0.75 4.56 4.65 1de5A1 TYR 245 HB2 0.02 0.12 -0.11 -0.04 3.06 3.05 1de5A1 TYR 245 HB3 0.03 -0.09 -0.05 -0.04 2.98 2.82 1de5A1 TYR 245 HD2 0.04 0.00 -0.07 -0.04 7.15 7.09 1de5A1 TYR 245 HE2 0.00 0.05 -0.10 -0.04 6.85 6.76 1de5A1 THR 246 H -0.06 0.23 0.11 -0.55 8.28 8.02 1de5A1 THR 246 HA -0.35 0.25 1.01 -0.75 4.39 4.54 1de5A1 THR 246 HB -0.08 -0.04 0.01 -0.04 4.32 4.17 1de5A1 THR 246 HG23 -0.11 -0.02 -0.25 -0.04 1.22 0.80 1de5A1 VAL 247 H -0.53 0.47 0.03 -0.55 8.24 7.65 1de5A1 VAL 247 HA -0.42 0.02 0.35 -0.75 4.13 3.33 1de5A1 VAL 247 HB -0.32 0.01 0.02 -0.04 2.12 1.79 1de5A1 VAL 247 HG13 -0.38 -0.01 -0.26 -0.04 0.97 0.28 1de5A1 VAL 247 HG23 -0.16 -0.00 -0.20 -0.04 0.95 0.54 1de5A1 GLY 248 H -0.32 0.20 -0.13 -0.55 8.43 7.62 1de5A1 GLY 248 HA2 -0.88 0.08 0.60 -0.51 4.01 3.29 1de5A1 GLY 248 HA3 -0.44 0.03 0.35 -0.51 4.01 3.44 1de5A1 SER 249 H -0.14 0.35 0.09 -0.55 8.46 8.22 1de5A1 SER 249 HA 0.01 0.34 0.63 -0.75 4.49 4.72 1de5A1 SER 249 HB2 0.09 -0.14 0.18 -0.04 3.95 4.04 1de5A1 SER 249 HB3 0.03 0.28 0.15 -0.04 3.93 4.35 1de5A1 ASN 250 H 0.11 0.21 0.13 -0.55 8.53 8.43 1de5A1 ASN 250 HA 0.23 0.11 0.40 -0.75 4.76 4.76 1de5A1 ASN 250 HB2 0.29 0.08 0.08 -0.04 2.88 3.28 1de5A1 ASN 250 HB3 0.22 -0.03 0.19 -0.04 2.79 3.13 1de5A1 ASN 250 HD21 0.24 0.04 -0.04 -0.04 7.03 7.23 1de5A1 ASN 250 HD22 0.42 -0.01 0.00 -0.04 7.74 8.11 1de5A1 GLU 251 H 0.14 0.13 0.01 -0.55 8.60 8.33 1de5A1 GLU 251 HA 0.08 0.08 0.37 -0.75 4.29 4.07 1de5A1 GLU 251 HB2 0.09 -0.02 0.03 -0.04 2.09 2.15 1de5A1 GLU 251 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 1de5A1 GLU 251 HG2 0.06 0.06 0.03 -0.04 2.34 2.45 1de5A1 GLU 251 HG3 0.06 0.05 0.05 -0.04 2.34 2.46 1de5A1 PHE 252 H 0.15 -0.01 -0.65 -0.55 8.34 7.28 1de5A1 PHE 252 HA -0.03 0.05 0.36 -0.75 4.62 4.25 1de5A1 PHE 252 HB2 -0.12 -0.01 0.17 -0.04 3.15 3.15 1de5A1 PHE 252 HB3 -0.36 0.04 0.18 -0.04 3.06 2.88 1de5A1 PHE 252 HD2 -0.66 -0.00 -0.12 -0.04 7.28 6.45 1de5A1 PHE 252 HE2 -0.16 0.04 -0.09 -0.04 7.38 7.12 1de5A1 PHE 252 HZ -0.10 -0.00 -0.18 -0.04 7.32 7.00 1de5A1 TYR 253 H 0.16 0.51 -0.09 -0.55 8.29 8.32 1de5A1 TYR 253 HA 0.09 0.06 0.54 -0.75 4.56 4.50 1de5A1 TYR 253 HB2 0.16 0.07 0.05 -0.04 3.06 3.30 1de5A1 TYR 253 HB3 0.14 0.03 -0.01 -0.04 2.98 3.10 1de5A1 TYR 253 HD2 0.15 -0.01 -0.17 -0.04 7.15 7.08 1de5A1 TYR 253 HE2 0.06 0.11 -0.07 -0.04 6.85 6.90 1de5A1 MET 254 H 0.16 0.60 -0.01 -0.55 8.47 8.67 1de5A1 MET 254 HA 0.11 0.08 0.38 -0.75 4.52 4.34 1de5A1 MET 254 HB2 0.10 -0.04 0.02 -0.04 2.15 2.19 1de5A1 MET 254 HB3 0.05 -0.03 0.10 -0.04 2.03 2.11 1de5A1 MET 254 HG2 -0.02 -0.04 -0.08 -0.04 2.63 2.46 1de5A1 MET 254 HG3 -0.03 0.04 -0.23 -0.04 2.56 2.30 1de5A1 MET 254 HE3 0.03 0.04 -0.06 -0.04 2.10 2.07 1de5A1 GLY 255 H -0.01 0.61 -0.13 -0.55 8.43 8.35 1de5A1 GLY 255 HA2 -0.07 0.01 0.29 -0.51 4.01 3.73 1de5A1 GLY 255 HA3 -0.09 0.04 0.28 -0.51 4.01 3.73 1de5A1 TYR 256 H -0.04 0.31 -0.27 -0.55 8.29 7.74 1de5A1 TYR 256 HA -0.13 0.00 0.38 -0.75 4.56 4.06 1de5A1 TYR 256 HB2 -0.36 0.12 0.14 -0.04 3.06 2.91 1de5A1 TYR 256 HB3 0.12 -0.03 0.14 -0.04 2.98 3.17 1de5A1 TYR 256 HD2 -0.04 0.00 -0.14 -0.04 7.15 6.93 1de5A1 TYR 256 HE2 0.06 0.04 -0.09 -0.04 6.85 6.82 1de5A1 ALA 257 H 0.18 0.92 0.07 -0.55 8.40 9.02 1de5A1 ALA 257 HA 0.04 -0.08 0.41 -0.75 4.34 3.95 1de5A1 ALA 257 HB3 0.10 0.04 0.01 -0.04 1.41 1.52 1de5A1 THR 258 H -0.02 0.48 -0.38 -0.55 8.28 7.81 1de5A1 THR 258 HA 0.02 0.21 0.44 -0.75 4.39 4.31 1de5A1 THR 258 HB -0.05 0.02 0.12 -0.04 4.32 4.37 1de5A1 THR 258 HG23 0.00 0.00 -0.15 -0.04 1.22 1.04 1de5A1 SER 259 H -0.11 0.55 0.08 -0.55 8.46 8.43 1de5A1 SER 259 HA -0.07 0.04 0.53 -0.75 4.49 4.25 1de5A1 SER 259 HB2 -0.11 -0.07 0.07 -0.04 3.95 3.80 1de5A1 SER 259 HB3 -0.09 -0.09 0.13 -0.04 3.93 3.85 1de5A1 ARG 260 H -0.24 0.44 -0.31 -0.55 8.46 7.80 1de5A1 ARG 260 HA -0.14 0.18 0.97 -0.75 4.34 4.60 1de5A1 ARG 260 HB2 -0.67 0.15 0.01 -0.04 1.90 1.35 1de5A1 ARG 260 HB3 -0.20 -0.03 -0.02 -0.04 1.80 1.51 1de5A1 ARG 260 HG2 -0.28 -0.05 -0.06 -0.04 1.67 1.24 1de5A1 ARG 260 HG3 -0.19 0.06 -0.04 -0.04 1.67 1.46 1de5A1 ARG 260 HD2 -0.37 -0.06 -0.34 -0.04 3.22 2.41 1de5A1 ARG 260 HD3 -1.33 -0.00 -0.04 -0.04 3.22 1.80 1de5A1 GLN 261 H -0.07 0.29 -0.18 -0.55 8.47 7.97 1de5A1 GLN 261 HA -0.01 0.18 0.49 -0.75 4.36 4.27 1de5A1 GLN 261 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 1de5A1 GLN 261 HB3 0.00 -0.08 0.21 -0.04 2.02 2.11 1de5A1 GLN 261 HG2 -0.02 0.09 -0.13 -0.04 2.40 2.30 1de5A1 GLN 261 HG3 -0.01 -0.11 -0.06 -0.04 2.39 2.18 1de5A1 GLN 261 HE21 0.04 0.44 0.32 -0.04 6.97 7.73 1de5A1 GLN 261 HE22 0.01 0.39 0.37 -0.04 7.69 8.42 1de5A1 THR 262 H -0.01 0.14 0.08 -0.55 8.28 7.94 1de5A1 THR 262 HA 0.02 0.15 0.88 -0.75 4.39 4.69 1de5A1 THR 262 HB 0.07 0.06 0.05 -0.04 4.32 4.46 1de5A1 THR 262 HG23 0.09 -0.02 -0.21 -0.04 1.22 1.04 1de5A1 ALA 263 H -0.00 0.62 0.31 -0.55 8.40 8.79 1de5A1 ALA 263 HA 0.03 0.18 0.66 -0.75 4.34 4.45 1de5A1 ALA 263 HB3 -0.00 -0.04 -0.22 -0.04 1.41 1.10 1de5A1 LEU 264 H 0.03 0.55 0.35 -0.55 8.37 8.75 1de5A1 LEU 264 HA 0.02 0.08 1.01 -0.75 4.35 4.71 1de5A1 LEU 264 HB2 0.07 0.08 -0.04 -0.04 1.64 1.71 1de5A1 LEU 264 HB3 0.05 0.03 0.09 -0.04 1.64 1.77 1de5A1 LEU 264 HG 0.07 -0.01 -0.41 -0.04 1.64 1.25 1de5A1 LEU 264 HD13 0.13 0.02 -0.03 -0.04 0.93 1.01 1de5A1 LEU 264 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.82 1de5A1 CYS 265 H -0.05 0.69 0.25 -0.55 8.50 8.83 1de5A1 CYS 265 HA -0.08 0.27 0.98 -0.75 4.58 4.99 1de5A1 CYS 265 HB2 -0.16 -0.04 -0.29 -0.04 2.97 2.44 1de5A1 CYS 265 HB3 -0.17 -0.03 -0.34 -0.04 2.97 2.39 1de5A1 LEU 266 H -0.06 0.85 0.32 -0.55 8.37 8.93 1de5A1 LEU 266 HA 0.19 0.13 0.87 -0.75 4.35 4.78 1de5A1 LEU 266 HB2 0.01 0.04 0.10 -0.04 1.64 1.74 1de5A1 LEU 266 HB3 0.01 -0.10 -0.06 -0.04 1.64 1.44 1de5A1 LEU 266 HG 0.05 0.07 -0.36 -0.04 1.64 1.35 1de5A1 LEU 266 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 1de5A1 LEU 266 HD23 0.10 0.01 -0.11 -0.04 0.89 0.86 1de5A1 ASP 267 H 0.13 0.28 0.07 -0.55 8.40 8.34 1de5A1 ASP 267 HA 0.02 0.22 0.99 -0.75 4.63 5.10 1de5A1 ASP 267 HB2 -0.34 0.06 -0.07 -0.04 2.71 2.32 1de5A1 ASP 267 HB3 -0.99 0.07 0.10 -0.04 2.70 1.84 1de5A1 ALA 268 H 0.06 0.76 0.28 -0.55 8.40 8.95 1de5A1 ALA 268 HA 0.08 -0.03 0.31 -0.75 4.34 3.95 1de5A1 ALA 268 HB3 0.02 -0.06 0.28 -0.04 1.41 1.61 1de5A1 GLY 269 H 0.14 0.05 -0.81 -0.55 8.43 7.26 1de5A1 GLY 269 HA2 0.06 0.28 1.03 -0.51 4.01 4.87 1de5A1 GLY 269 HA3 0.01 -0.09 0.21 -0.51 4.01 3.63 1de5A1 HIS 270 H 0.37 0.67 -0.01 -0.55 8.41 8.89 1de5A1 HIS 270 HA -0.14 0.18 0.82 -0.75 4.63 4.74 1de5A1 HIS 270 HB2 -0.08 0.14 0.20 -0.04 3.26 3.48 1de5A1 HIS 270 HB3 -0.46 0.01 0.22 -0.04 3.20 2.93 1de5A1 HIS 270 HD2 -0.14 -0.18 -0.34 -0.04 6.97 6.27 1de5A1 HIS 270 HE1 -0.60 0.04 -0.15 -0.04 7.75 7.00 1de5A1 PHE 271 H 0.26 0.20 -0.37 -0.55 8.34 7.87 1de5A1 PHE 271 HA 0.02 0.18 0.92 -0.75 4.62 4.99 1de5A1 PHE 271 HB2 0.09 0.10 -0.17 -0.04 3.15 3.14 1de5A1 PHE 271 HB3 0.16 -0.15 0.06 -0.04 3.06 3.09 1de5A1 PHE 271 HD2 0.13 -0.03 -0.15 -0.04 7.28 7.18 1de5A1 PHE 271 HE2 0.08 -0.07 -0.06 -0.04 7.38 7.29 1de5A1 PHE 271 HZ 0.08 0.05 -0.03 -0.04 7.32 7.38 1de5A1 HIS 272 H 0.49 0.06 0.08 -0.55 8.41 8.49 1de5A1 HIS 272 HA 0.14 0.14 0.34 -0.75 4.63 4.50 1de5A1 HIS 272 HB2 0.10 -0.02 -0.01 -0.04 3.26 3.30 1de5A1 HIS 272 HB3 0.07 0.10 0.14 -0.04 3.20 3.48 1de5A1 HIS 272 HD2 0.05 0.04 0.03 -0.04 6.97 7.04 1de5A1 HIS 272 HE1 0.11 -0.04 0.03 -0.04 7.75 7.81 1de5A1 PRO 273 HA 0.10 0.04 0.48 -0.51 4.44 4.55 1de5A1 PRO 273 HB2 0.07 0.03 0.08 -0.04 2.28 2.42 1de5A1 PRO 273 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 1de5A1 PRO 273 HG2 0.07 0.05 0.09 -0.04 2.03 2.21 1de5A1 PRO 273 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 1de5A1 PRO 273 HD2 0.23 0.09 0.21 -0.04 3.68 4.17 1de5A1 PRO 273 HD3 0.12 0.17 0.16 -0.04 3.65 4.06 1de5A1 THR 274 H 0.06 0.13 0.18 -0.55 8.28 8.11 1de5A1 THR 274 HA 0.03 -0.01 0.30 -0.75 4.39 3.96 1de5A1 THR 274 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 1de5A1 THR 274 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.97 1de5A1 GLU 275 H 0.13 0.39 -0.88 -0.55 8.60 7.69 1de5A1 GLU 275 HA 0.03 0.05 0.49 -0.75 4.29 4.11 1de5A1 GLU 275 HB2 0.20 0.01 -0.02 -0.04 2.09 2.24 1de5A1 GLU 275 HB3 0.25 -0.01 -0.02 -0.04 1.99 2.17 1de5A1 GLU 275 HG2 -0.12 -0.01 -0.21 -0.04 2.34 1.95 1de5A1 GLU 275 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1de5A1 VAL 276 H -0.05 0.20 0.17 -0.55 8.24 8.01 1de5A1 VAL 276 HA -0.06 0.25 0.95 -0.75 4.13 4.53 1de5A1 VAL 276 HB -0.05 -0.16 0.07 -0.04 2.12 1.94 1de5A1 VAL 276 HG13 -0.02 0.08 -0.15 -0.04 0.97 0.83 1de5A1 VAL 276 HG23 -0.05 -0.03 -0.02 -0.04 0.95 0.81 1de5A1 ILE 277 H -0.10 0.21 0.10 -0.55 8.25 7.91 1de5A1 ILE 277 HA -0.24 0.15 0.57 -0.75 4.18 3.90 1de5A1 ILE 277 HB -0.11 0.07 -0.05 -0.04 1.89 1.76 1de5A1 ILE 277 HG12 -0.04 0.01 0.04 -0.04 1.49 1.45 1de5A1 ILE 277 HG13 -0.06 -0.03 -0.02 -0.04 1.21 1.07 1de5A1 ILE 277 HG23 -0.29 0.01 -0.29 -0.04 0.93 0.32 1de5A1 ILE 277 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 1de5A1 SER 278 H -0.07 0.08 -0.08 -0.55 8.46 7.85 1de5A1 SER 278 HA -0.05 0.14 0.31 -0.75 4.49 4.14 1de5A1 SER 278 HB2 -0.05 0.17 -0.22 -0.04 3.95 3.81 1de5A1 SER 278 HB3 -0.05 0.03 -0.18 -0.04 3.93 3.69 1de5A1 ASP 279 H -0.07 0.07 -0.65 -0.55 8.40 7.21 1de5A1 ASP 279 HA -0.03 0.12 0.33 -0.75 4.63 4.29 1de5A1 ASP 279 HB2 -0.04 -0.05 0.01 -0.04 2.71 2.58 1de5A1 ASP 279 HB3 -0.07 0.15 -0.00 -0.04 2.70 2.74 1de5A1 LYS 280 H -0.09 0.23 -0.25 -0.55 8.42 7.75 1de5A1 LYS 280 HA -0.03 0.08 0.56 -0.75 4.32 4.18 1de5A1 LYS 280 HB2 -0.09 0.05 0.04 -0.04 1.87 1.82 1de5A1 LYS 280 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.75 1de5A1 LYS 280 HG2 -0.10 0.00 -0.04 -0.04 1.46 1.27 1de5A1 LYS 280 HG3 -0.16 0.05 0.12 -0.04 1.46 1.42 1de5A1 LYS 280 HD2 -0.53 -0.06 -0.09 -0.04 1.69 0.96 1de5A1 LYS 280 HD3 -0.24 0.01 -0.06 -0.04 1.68 1.34 1de5A1 LYS 280 HE2 -0.38 0.08 -0.22 -0.04 2.99 2.44 1de5A1 LYS 280 HE3 -1.09 -0.05 -0.17 -0.04 2.99 1.64 1de5A1 ILE 281 H -0.03 0.35 -0.20 -0.55 8.25 7.82 1de5A1 ILE 281 HA -0.01 0.02 0.24 -0.75 4.18 3.69 1de5A1 ILE 281 HB -0.00 0.11 0.05 -0.04 1.89 2.00 1de5A1 ILE 281 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 1de5A1 ILE 281 HG13 -0.03 0.04 -0.01 -0.04 1.21 1.17 1de5A1 ILE 281 HG23 0.00 0.03 -0.24 -0.04 0.93 0.67 1de5A1 ILE 281 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1de5A1 SER 282 H -0.01 0.20 -0.16 -0.55 8.46 7.94 1de5A1 SER 282 HA -0.09 0.11 0.32 -0.75 4.49 4.08 1de5A1 SER 282 HB2 -0.13 0.02 -0.03 -0.04 3.95 3.77 1de5A1 SER 282 HB3 -0.10 0.03 0.05 -0.04 3.93 3.86 1de5A1 ALA 283 H -0.01 0.12 -0.34 -0.55 8.40 7.64 1de5A1 ALA 283 HA 0.04 0.06 0.45 -0.75 4.34 4.13 1de5A1 ALA 283 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1de5A1 ALA 284 H 0.04 0.82 0.06 -0.55 8.40 8.78 1de5A1 ALA 284 HA 0.14 -0.03 0.36 -0.75 4.34 4.05 1de5A1 ALA 284 HB3 0.05 -0.02 -0.01 -0.04 1.41 1.38 1de5A1 MET 285 H 0.01 0.51 -0.17 -0.55 8.47 8.28 1de5A1 MET 285 HA 0.01 0.19 0.33 -0.75 4.52 4.30 1de5A1 MET 285 HB2 -0.03 0.00 0.04 -0.04 2.15 2.13 1de5A1 MET 285 HB3 -0.02 -0.02 0.05 -0.04 2.03 2.01 1de5A1 MET 285 HG2 -0.06 0.13 0.00 -0.04 2.63 2.66 1de5A1 MET 285 HG3 -0.08 0.01 -0.29 -0.04 2.56 2.15 1de5A1 MET 285 HE3 -0.06 -0.00 -0.05 -0.04 2.10 1.94 1de5A1 LEU 286 H -0.07 0.40 -0.51 -0.55 8.37 7.65 1de5A1 LEU 286 HA -0.20 0.08 0.51 -0.75 4.35 3.98 1de5A1 LEU 286 HB2 -0.56 0.09 0.04 -0.04 1.64 1.17 1de5A1 LEU 286 HB3 -0.64 -0.09 0.11 -0.04 1.64 0.98 1de5A1 LEU 286 HG -0.15 0.17 0.06 -0.04 1.64 1.68 1de5A1 LEU 286 HD13 -0.12 -0.04 0.03 -0.04 0.93 0.75 1de5A1 LEU 286 HD23 -0.16 -0.02 0.02 -0.04 0.89 0.69 1de5A1 TYR 287 H 0.03 0.41 -0.17 -0.55 8.29 8.00 1de5A1 TYR 287 HA -0.01 0.14 0.88 -0.75 4.56 4.82 1de5A1 TYR 287 HB2 -0.00 0.02 0.01 -0.04 3.06 3.05 1de5A1 TYR 287 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.92 1de5A1 TYR 287 HD2 -0.01 0.09 -0.01 -0.04 7.15 7.18 1de5A1 TYR 287 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.71 1de5A1 VAL 288 H 0.08 0.33 0.15 -0.55 8.24 8.24 1de5A1 VAL 288 HA 0.05 0.30 1.04 -0.75 4.13 4.76 1de5A1 VAL 288 HB 0.05 0.20 0.07 -0.04 2.12 2.39 1de5A1 VAL 288 HG13 0.07 -0.03 -0.29 -0.04 0.97 0.68 1de5A1 VAL 288 HG23 0.05 -0.02 -0.25 -0.04 0.95 0.69 1de5A1 PRO 289 HA 0.01 0.07 0.32 -0.51 4.44 4.33 1de5A1 PRO 289 HB2 0.02 -0.01 -0.11 -0.04 2.28 2.14 1de5A1 PRO 289 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1de5A1 PRO 289 HG2 0.02 -0.06 -0.29 -0.04 2.03 1.66 1de5A1 PRO 289 HG3 0.01 0.23 -0.07 -0.04 2.03 2.17 1de5A1 PRO 289 HD2 0.03 0.30 0.10 -0.04 3.68 4.06 1de5A1 PRO 289 HD3 0.02 0.16 0.19 -0.04 3.65 3.98 1de5A1 GLN 290 H 0.04 0.22 -0.07 -0.55 8.47 8.11 1de5A1 GLN 290 HA 0.05 0.28 0.96 -0.75 4.36 4.90 1de5A1 GLN 290 HB2 0.06 -0.08 -0.17 -0.04 2.15 1.92 1de5A1 GLN 290 HB3 0.12 -0.08 -0.29 -0.04 2.02 1.73 1de5A1 GLN 290 HG2 0.30 0.07 0.00 -0.04 2.40 2.73 1de5A1 GLN 290 HG3 0.09 0.08 0.19 -0.04 2.39 2.70 1de5A1 GLN 290 HE21 0.11 -0.03 -0.09 -0.04 6.97 6.91 1de5A1 GLN 290 HE22 0.26 0.18 -0.05 -0.04 7.69 8.04 1de5A1 LEU 291 H 0.09 0.87 0.37 -0.55 8.37 9.15 1de5A1 LEU 291 HA 0.04 0.18 1.05 -0.75 4.35 4.86 1de5A1 LEU 291 HB2 0.02 0.00 0.00 -0.04 1.64 1.62 1de5A1 LEU 291 HB3 0.02 -0.07 -0.16 -0.04 1.64 1.39 1de5A1 LEU 291 HG 0.02 0.08 -0.30 -0.04 1.64 1.40 1de5A1 LEU 291 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1de5A1 LEU 291 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 1de5A1 LEU 292 H 0.02 0.60 0.30 -0.55 8.37 8.74 1de5A1 LEU 292 HA 0.11 0.33 0.96 -0.75 4.35 5.00 1de5A1 LEU 292 HB2 -0.01 0.06 -0.19 -0.04 1.64 1.47 1de5A1 LEU 292 HB3 -0.06 -0.12 -0.09 -0.04 1.64 1.33 1de5A1 LEU 292 HG -0.09 -0.08 -0.50 -0.04 1.64 0.93 1de5A1 LEU 292 HD13 0.10 0.10 -0.08 -0.04 0.93 1.02 1de5A1 LEU 292 HD23 -0.03 -0.02 -0.26 -0.04 0.89 0.54 1de5A1 LEU 293 H 0.06 0.78 0.33 -0.55 8.37 8.99 1de5A1 LEU 293 HA -0.01 0.22 1.14 -0.75 4.35 4.94 1de5A1 LEU 293 HB2 0.03 -0.02 0.16 -0.04 1.64 1.77 1de5A1 LEU 293 HB3 0.02 -0.07 -0.07 -0.04 1.64 1.48 1de5A1 LEU 293 HG 0.01 0.08 -0.25 -0.04 1.64 1.44 1de5A1 LEU 293 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1de5A1 LEU 293 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.57 1de5A1 HIS 294 H 0.03 0.70 0.15 -0.55 8.41 8.74 1de5A1 HIS 294 HA -0.02 0.23 0.51 -0.75 4.63 4.60 1de5A1 HIS 294 HB2 -0.11 -0.12 0.06 -0.04 3.26 3.05 1de5A1 HIS 294 HB3 -0.08 -0.04 -0.09 -0.04 3.20 2.94 1de5A1 HIS 294 HD2 0.02 0.17 -0.46 -0.04 6.97 6.66 1de5A1 HIS 294 HE1 0.00 -0.00 -0.20 -0.04 7.75 7.50 1de5A1 VAL 295 H 0.06 0.87 0.02 -0.55 8.24 8.63 1de5A1 VAL 295 HA 0.03 -0.08 0.69 -0.75 4.13 4.01 1de5A1 VAL 295 HB 0.03 0.08 0.17 -0.04 2.12 2.36 1de5A1 VAL 295 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 1de5A1 VAL 295 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 1de5A1 SER 296 H 0.02 0.17 0.30 -0.55 8.46 8.40 1de5A1 SER 296 HA 0.07 0.19 0.77 -0.75 4.49 4.77 1de5A1 SER 296 HB2 -0.02 0.05 -0.31 -0.04 3.95 3.63 1de5A1 SER 296 HB3 -0.00 -0.18 -0.16 -0.04 3.93 3.55 1de5A1 ARG 297 H -0.07 0.39 0.07 -0.55 8.46 8.30 1de5A1 ARG 297 HA -0.07 0.30 1.19 -0.75 4.34 5.00 1de5A1 ARG 297 HB2 -0.10 -0.11 -0.12 -0.04 1.90 1.54 1de5A1 ARG 297 HB3 -0.12 0.15 -0.24 -0.04 1.80 1.55 1de5A1 ARG 297 HG2 -0.17 -0.10 -0.34 -0.04 1.67 1.03 1de5A1 ARG 297 HG3 -0.11 0.10 -0.09 -0.04 1.67 1.53 1de5A1 ARG 297 HD2 -0.10 -0.02 -0.07 -0.04 3.22 2.99 1de5A1 ARG 297 HD3 -0.09 -0.14 -0.03 -0.04 3.22 2.92 1de5A1 PRO 298 HA -0.27 -0.07 0.71 -0.51 4.44 4.29 1de5A1 PRO 298 HB2 -0.07 -0.10 -0.10 -0.04 2.28 1.96 1de5A1 PRO 298 HB3 -0.10 0.07 0.09 -0.04 2.02 2.04 1de5A1 PRO 298 HG2 -0.03 -0.03 0.15 -0.04 2.03 2.07 1de5A1 PRO 298 HG3 0.01 0.17 0.21 -0.04 2.03 2.38 1de5A1 PRO 298 HD2 -0.05 0.11 0.30 -0.04 3.68 3.99 1de5A1 PRO 298 HD3 -0.04 0.13 -0.23 -0.04 3.65 3.47 1de5A1 VAL 299 H -0.38 0.24 0.12 -0.55 8.24 7.66 1de5A1 VAL 299 HA -0.17 0.20 0.88 -0.75 4.13 4.28 1de5A1 VAL 299 HB -0.62 -0.02 0.18 -0.04 2.12 1.62 1de5A1 VAL 299 HG13 -0.14 0.01 0.02 -0.04 0.97 0.82 1de5A1 VAL 299 HG23 -0.59 0.03 -0.18 -0.04 0.95 0.17 1de5A1 ARG 300 H -0.01 0.20 -0.11 -0.55 8.46 7.98 1de5A1 ARG 300 HA 0.11 0.01 0.30 -0.75 4.34 4.01 1de5A1 ARG 300 HB2 0.21 0.24 0.11 -0.04 1.90 2.42 1de5A1 ARG 300 HB3 0.15 -0.01 0.14 -0.04 1.80 2.03 1de5A1 ARG 300 HG2 0.04 -0.02 -0.07 -0.04 1.67 1.58 1de5A1 ARG 300 HG3 0.03 -0.04 -0.47 -0.04 1.67 1.15 1de5A1 ARG 300 HD2 0.06 0.03 -0.05 -0.04 3.22 3.21 1de5A1 ARG 300 HD3 0.05 0.00 -0.01 -0.04 3.22 3.23 1de5A1 TRP 301 H -0.02 0.15 -0.28 -0.55 7.97 7.27 1de5A1 TRP 301 HA 0.18 0.14 0.37 -0.75 4.62 4.56 1de5A1 TRP 301 HB2 0.08 -0.01 0.10 -0.04 3.23 3.35 1de5A1 TRP 301 HB3 0.19 0.26 -0.07 -0.04 3.23 3.57 1de5A1 TRP 301 HD1 0.03 0.10 -0.16 -0.04 7.22 7.15 1de5A1 TRP 301 HE1 0.06 0.01 -0.06 -0.04 10.20 10.17 1de5A1 TRP 301 HE3 -0.22 -0.03 -0.10 -0.04 7.59 7.20 1de5A1 TRP 301 HZ2 0.02 0.00 -0.07 -0.04 7.44 7.35 1de5A1 TRP 301 HZ3 -0.10 0.12 0.07 -0.04 7.13 7.17 1de5A1 TRP 301 HH2 -0.01 -0.05 -0.01 -0.04 7.19 7.08 1de5A1 ASP 302 H -0.11 0.27 0.10 -0.55 8.40 8.11 1de5A1 ASP 302 HA -0.36 0.02 0.61 -0.75 4.63 4.14 1de5A1 ASP 302 HB2 -0.38 0.14 0.17 -0.04 2.71 2.61 1de5A1 ASP 302 HB3 -0.32 0.06 0.24 -0.04 2.70 2.64 1de5A1 SER 303 H -0.88 0.40 0.22 -0.55 8.46 7.65 1de5A1 SER 303 HA -2.04 0.20 0.54 -0.75 4.49 2.43 1de5A1 SER 303 HB2 -0.29 0.01 0.05 -0.04 3.95 3.68 1de5A1 SER 303 HB3 -2.09 0.04 -0.05 -0.04 3.93 1.78 1de5A1 ASP 304 H -0.48 0.03 -0.18 -0.55 8.40 7.22 1de5A1 ASP 304 HA -0.31 0.08 0.31 -0.75 4.63 3.97 1de5A1 ASP 304 HB2 -1.27 0.31 -0.57 -0.04 2.71 1.14 1de5A1 ASP 304 HB3 -1.24 -0.43 0.08 -0.04 2.70 1.07 1de5A1 HIS 305 H -0.04 0.30 -0.02 -0.55 8.41 8.11 1de5A1 HIS 305 HA -0.20 0.06 0.61 -0.75 4.63 4.35 1de5A1 HIS 305 HB2 -0.20 0.20 0.05 -0.04 3.26 3.28 1de5A1 HIS 305 HB3 -0.18 0.03 0.01 -0.04 3.20 3.02 1de5A1 HIS 305 HD2 -0.08 -0.00 -0.01 -0.04 6.97 6.83 1de5A1 HIS 305 HE1 -0.09 0.02 -0.02 -0.04 7.75 7.61 1de5A1 VAL 306 H -0.25 0.09 0.12 -0.55 8.24 7.65 1de5A1 VAL 306 HA -1.54 0.02 0.35 -0.75 4.13 2.21 1de5A1 VAL 306 HB -0.26 -0.03 0.02 -0.04 2.12 1.81 1de5A1 VAL 306 HG13 -0.46 0.06 -0.16 -0.04 0.97 0.37 1de5A1 VAL 306 HG23 -0.36 -0.00 0.05 -0.04 0.95 0.60 1de5A1 VAL 307 H -0.91 0.11 0.14 -0.55 8.24 7.03 1de5A1 VAL 307 HA -0.15 -0.02 0.29 -0.75 4.13 3.50 1de5A1 VAL 307 HB -0.03 -0.00 0.13 -0.04 2.12 2.18 1de5A1 VAL 307 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.66 1de5A1 VAL 307 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.82 1de5A1 LEU 308 H -0.10 0.04 0.12 -0.55 8.37 7.88 1de5A1 LEU 308 HA -0.08 0.36 1.08 -0.75 4.35 4.95 1de5A1 LEU 308 HB2 -0.06 -0.08 -0.18 -0.04 1.64 1.28 1de5A1 LEU 308 HB3 -0.05 0.00 0.01 -0.04 1.64 1.56 1de5A1 LEU 308 HG -0.10 0.03 -0.04 -0.04 1.64 1.49 1de5A1 LEU 308 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1de5A1 LEU 308 HD23 -0.07 0.02 -0.25 -0.04 0.89 0.54 1de5A1 LEU 309 H -0.06 0.19 0.03 -0.55 8.37 7.99 1de5A1 LEU 309 HA -0.12 0.13 0.52 -0.75 4.35 4.12 1de5A1 LEU 309 HB2 -0.10 0.04 0.13 -0.04 1.64 1.67 1de5A1 LEU 309 HB3 -0.05 -0.03 0.23 -0.04 1.64 1.75 1de5A1 LEU 309 HG -0.16 -0.02 -0.06 -0.04 1.64 1.36 1de5A1 LEU 309 HD13 -0.27 0.03 -0.03 -0.04 0.93 0.61 1de5A1 LEU 309 HD23 -0.17 0.01 -0.01 -0.04 0.89 0.68 1de5A1 ASP 310 H -0.09 0.27 0.07 -0.55 8.40 8.11 1de5A1 ASP 310 HA -0.06 0.36 0.88 -0.75 4.63 5.05 1de5A1 ASP 310 HB2 -0.05 -0.12 0.17 -0.04 2.71 2.66 1de5A1 ASP 310 HB3 -0.05 0.10 -0.20 -0.04 2.70 2.50 1de5A1 ASP 311 H -0.05 0.19 0.13 -0.55 8.40 8.12 1de5A1 ASP 311 HA -0.06 0.16 0.40 -0.75 4.63 4.37 1de5A1 ASP 311 HB2 -0.04 -0.04 0.17 -0.04 2.71 2.76 1de5A1 ASP 311 HB3 -0.04 0.06 0.07 -0.04 2.70 2.75 1de5A1 GLU 312 H -0.05 0.11 -0.06 -0.55 8.60 8.06 1de5A1 GLU 312 HA -0.05 0.07 0.38 -0.75 4.29 3.93 1de5A1 GLU 312 HB2 -0.04 0.05 0.08 -0.04 2.09 2.14 1de5A1 GLU 312 HB3 -0.04 0.05 0.12 -0.04 1.99 2.07 1de5A1 GLU 312 HG2 -0.03 0.10 0.08 -0.04 2.34 2.45 1de5A1 GLU 312 HG3 -0.04 0.05 -0.10 -0.04 2.34 2.20 1de5A1 THR 313 H -0.07 0.05 -0.18 -0.55 8.28 7.54 1de5A1 THR 313 HA -0.06 0.05 0.44 -0.75 4.39 4.08 1de5A1 THR 313 HB -0.09 -0.10 0.21 -0.04 4.32 4.29 1de5A1 THR 313 HG23 -0.08 0.04 -0.11 -0.04 1.22 1.04 1de5A1 GLN 314 H -0.10 0.49 -0.17 -0.55 8.47 8.14 1de5A1 GLN 314 HA -0.14 0.04 0.33 -0.75 4.36 3.84 1de5A1 GLN 314 HB2 -0.15 -0.00 0.06 -0.04 2.15 2.01 1de5A1 GLN 314 HB3 -0.11 0.09 0.14 -0.04 2.02 2.10 1de5A1 GLN 314 HG2 -0.17 0.00 -0.05 -0.04 2.40 2.14 1de5A1 GLN 314 HG3 -0.13 -0.02 -0.16 -0.04 2.39 2.04 1de5A1 GLN 314 HE21 -0.19 0.30 0.08 -0.04 6.97 7.12 1de5A1 GLN 314 HE22 -0.15 -0.11 0.02 -0.04 7.69 7.41 1de5A1 ALA 315 H -0.08 0.48 -0.04 -0.55 8.40 8.22 1de5A1 ALA 315 HA -0.08 0.06 0.33 -0.75 4.34 3.90 1de5A1 ALA 315 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 1de5A1 ILE 316 H -0.07 0.63 -0.20 -0.55 8.25 8.06 1de5A1 ILE 316 HA -0.05 -0.08 0.43 -0.75 4.18 3.72 1de5A1 ILE 316 HB -0.05 0.18 0.25 -0.04 1.89 2.23 1de5A1 ILE 316 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 1de5A1 ILE 316 HG13 -0.05 -0.18 0.06 -0.04 1.21 1.00 1de5A1 ILE 316 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 1de5A1 ILE 316 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.71 1de5A1 ALA 317 H -0.09 0.57 -0.08 -0.55 8.40 8.26 1de5A1 ALA 317 HA -0.10 0.02 0.28 -0.75 4.34 3.78 1de5A1 ALA 317 HB3 -0.11 0.04 -0.06 -0.04 1.41 1.23 1de5A1 SER 318 H -0.11 0.66 -0.10 -0.55 8.46 8.37 1de5A1 SER 318 HA -0.13 0.02 0.35 -0.75 4.49 3.98 1de5A1 SER 318 HB2 -0.09 0.05 0.09 -0.04 3.95 3.96 1de5A1 SER 318 HB3 -0.11 -0.05 -0.04 -0.04 3.93 3.69 1de5A1 GLU 319 H -0.08 0.53 -0.26 -0.55 8.60 8.24 1de5A1 GLU 319 HA -0.11 -0.00 0.42 -0.75 4.29 3.85 1de5A1 GLU 319 HB2 -0.03 0.12 0.18 -0.04 2.09 2.31 1de5A1 GLU 319 HB3 0.03 -0.09 0.04 -0.04 1.99 1.94 1de5A1 GLU 319 HG2 -0.04 0.17 0.07 -0.04 2.34 2.50 1de5A1 GLU 319 HG3 -0.01 0.21 0.07 -0.04 2.34 2.57 1de5A1 ILE 320 H -0.10 0.40 -0.20 -0.55 8.25 7.80 1de5A1 ILE 320 HA -0.07 0.04 0.42 -0.75 4.18 3.81 1de5A1 ILE 320 HB -0.14 0.10 0.16 -0.04 1.89 1.98 1de5A1 ILE 320 HG12 -0.08 -0.02 -0.07 -0.04 1.49 1.28 1de5A1 ILE 320 HG13 -0.07 0.05 -0.01 -0.04 1.21 1.14 1de5A1 ILE 320 HG23 -0.21 0.02 -0.29 -0.04 0.93 0.41 1de5A1 ILE 320 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.58 1de5A1 VAL 321 H -0.18 0.61 0.03 -0.55 8.24 8.15 1de5A1 VAL 321 HA -0.34 0.02 0.35 -0.75 4.13 3.41 1de5A1 VAL 321 HB -0.15 0.03 0.04 -0.04 2.12 2.00 1de5A1 VAL 321 HG13 -0.10 -0.01 -0.29 -0.04 0.97 0.53 1de5A1 VAL 321 HG23 -0.19 0.03 -0.00 -0.04 0.95 0.75 1de5A1 ARG 322 H -0.24 0.66 -0.17 -0.55 8.46 8.16 1de5A1 ARG 322 HA -0.21 -0.01 0.27 -0.75 4.34 3.64 1de5A1 ARG 322 HB2 -0.77 0.02 0.05 -0.04 1.90 1.17 1de5A1 ARG 322 HB3 -0.52 -0.08 -0.02 -0.04 1.80 1.14 1de5A1 ARG 322 HG2 -0.16 -0.10 0.01 -0.04 1.67 1.38 1de5A1 ARG 322 HG3 -0.20 0.17 0.10 -0.04 1.67 1.70 1de5A1 ARG 322 HD2 -0.18 -0.01 -0.19 -0.04 3.22 2.81 1de5A1 ARG 322 HD3 -0.16 -0.05 -0.06 -0.04 3.22 2.91 1de5A1 HIS 323 H -0.25 0.34 -0.39 -0.55 8.41 7.56 1de5A1 HIS 323 HA -0.03 0.22 0.98 -0.75 4.63 5.05 1de5A1 HIS 323 HB2 -0.06 0.03 0.11 -0.04 3.26 3.31 1de5A1 HIS 323 HB3 -0.04 -0.03 0.12 -0.04 3.20 3.21 1de5A1 HIS 323 HD2 -0.05 0.17 0.08 -0.04 6.97 7.12 1de5A1 HIS 323 HE1 -0.03 -0.04 -0.08 -0.04 7.75 7.56 1de5A1 ASP 324 H -0.09 0.51 -0.55 -0.55 8.40 7.72 1de5A1 ASP 324 HA -0.21 0.07 0.30 -0.75 4.63 4.04 1de5A1 ASP 324 HB2 0.09 -0.00 -0.14 -0.04 2.71 2.62 1de5A1 ASP 324 HB3 0.21 -0.08 0.33 -0.04 2.70 3.11 1de5A1 LEU 325 H -0.18 0.70 -0.31 -0.55 8.37 8.02 1de5A1 LEU 325 HA -0.03 0.07 0.50 -0.75 4.35 4.14 1de5A1 LEU 325 HB2 -0.11 0.15 0.15 -0.04 1.64 1.78 1de5A1 LEU 325 HB3 -0.09 -0.10 0.16 -0.04 1.64 1.56 1de5A1 LEU 325 HG -0.03 -0.07 -0.03 -0.04 1.64 1.47 1de5A1 LEU 325 HD13 0.01 0.09 -0.11 -0.04 0.93 0.88 1de5A1 LEU 325 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1de5A1 PHE 326 H 0.14 0.56 -0.18 -0.55 8.34 8.31 1de5A1 PHE 326 HA -0.05 0.13 0.38 -0.75 4.62 4.33 1de5A1 PHE 326 HB2 -0.02 -0.04 0.11 -0.04 3.15 3.16 1de5A1 PHE 326 HB3 -0.02 0.09 0.06 -0.04 3.06 3.15 1de5A1 PHE 326 HD2 -0.01 0.17 -0.03 -0.04 7.28 7.36 1de5A1 PHE 326 HE2 -0.01 0.05 -0.03 -0.04 7.38 7.35 1de5A1 PHE 326 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 1de5A1 ASP 327 H 0.06 -0.01 -0.08 -0.55 8.40 7.82 1de5A1 ASP 327 HA -0.03 0.44 1.25 -0.75 4.63 5.53 1de5A1 ASP 327 HB2 0.03 -0.04 0.05 -0.04 2.71 2.71 1de5A1 ASP 327 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 1de5A1 ARG 328 H -0.03 -0.00 0.02 -0.55 8.46 7.89 1de5A1 ARG 328 HA -0.01 0.20 0.77 -0.75 4.34 4.55 1de5A1 ARG 328 HB2 -0.02 -0.05 0.06 -0.04 1.90 1.85 1de5A1 ARG 328 HB3 0.00 0.13 0.24 -0.04 1.80 2.14 1de5A1 ARG 328 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 1de5A1 ARG 328 HG3 0.00 -0.07 0.07 -0.04 1.67 1.63 1de5A1 ARG 328 HD2 0.01 0.52 0.22 -0.04 3.22 3.93 1de5A1 ARG 328 HD3 0.01 -0.08 0.06 -0.04 3.22 3.16 1de5A1 VAL 329 H -0.16 0.24 -0.36 -0.55 8.24 7.41 1de5A1 VAL 329 HA -0.07 0.19 1.16 -0.75 4.13 4.66 1de5A1 VAL 329 HB -0.11 0.23 0.06 -0.04 2.12 2.26 1de5A1 VAL 329 HG13 -0.05 -0.05 -0.32 -0.04 0.97 0.50 1de5A1 VAL 329 HG23 -0.04 -0.04 -0.14 -0.04 0.95 0.68 1de5A1 HIS 330 H 0.07 0.79 0.29 -0.55 8.41 9.01 1de5A1 HIS 330 HA 0.02 0.23 0.78 -0.75 4.63 4.89 1de5A1 HIS 330 HB2 0.01 -0.12 0.22 -0.04 3.26 3.33 1de5A1 HIS 330 HB3 0.02 -0.05 -0.06 -0.04 3.20 3.07 1de5A1 HIS 330 HD2 -0.00 0.06 -0.17 -0.04 6.97 6.82 1de5A1 HIS 330 HE1 0.02 0.04 -0.11 -0.04 7.75 7.66 1de5A1 ILE 331 H 0.03 0.39 0.08 -0.55 8.25 8.20 1de5A1 ILE 331 HA 0.04 -0.06 0.56 -0.75 4.18 3.97 1de5A1 ILE 331 HB 0.02 0.26 0.25 -0.04 1.89 2.37 1de5A1 ILE 331 HG12 -0.03 -0.12 -0.14 -0.04 1.49 1.16 1de5A1 ILE 331 HG13 -0.03 0.15 -0.01 -0.04 1.21 1.27 1de5A1 ILE 331 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.71 1de5A1 ILE 331 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.73 1de5A1 GLY 332 H 0.09 0.57 0.47 -0.55 8.43 9.01 1de5A1 GLY 332 HA2 0.04 0.24 1.14 -0.51 4.01 4.92 1de5A1 GLY 332 HA3 0.12 -0.04 0.35 -0.51 4.01 3.92 1de5A1 LEU 333 H -0.05 0.42 0.26 -0.55 8.37 8.45 1de5A1 LEU 333 HA -0.06 0.19 0.95 -0.75 4.35 4.67 1de5A1 LEU 333 HB2 -0.05 -0.14 0.10 -0.04 1.64 1.50 1de5A1 LEU 333 HB3 -0.32 -0.06 0.03 -0.04 1.64 1.25 1de5A1 LEU 333 HG 0.03 0.07 -0.20 -0.04 1.64 1.50 1de5A1 LEU 333 HD13 0.18 -0.01 -0.11 -0.04 0.93 0.95 1de5A1 LEU 333 HD23 0.13 0.01 -0.07 -0.04 0.89 0.92 1de5A1 ASP 334 H -0.24 0.64 -0.03 -0.55 8.40 8.23 1de5A1 ASP 334 HA -0.71 0.08 0.55 -0.75 4.63 3.80 1de5A1 ASP 334 HB2 -0.58 0.12 -0.25 -0.04 2.71 1.95 1de5A1 ASP 334 HB3 -0.15 -0.08 -0.16 -0.04 2.70 2.27 1de5A1 PHE 335 H -1.06 0.30 0.02 -0.55 8.34 7.06 1de5A1 PHE 335 HA -0.35 -0.01 0.20 -0.75 4.62 3.71 1de5A1 PHE 335 HB2 -0.21 0.07 -0.47 -0.04 3.15 2.50 1de5A1 PHE 335 HB3 -0.22 0.15 0.09 -0.04 3.06 3.04 1de5A1 PHE 335 HD2 -0.11 0.05 -0.26 -0.04 7.28 6.92 1de5A1 PHE 335 HE2 -0.04 0.05 -0.17 -0.04 7.38 7.17 1de5A1 PHE 335 HZ 0.14 0.13 0.03 -0.04 7.32 7.59 1de5A1 PHE 336 H -0.34 0.53 0.14 -0.55 8.34 8.11 1de5A1 PHE 336 HA 0.05 0.11 0.68 -0.75 4.62 4.71 1de5A1 PHE 336 HB2 0.08 -0.02 0.05 -0.04 3.15 3.22 1de5A1 PHE 336 HB3 0.17 0.03 -0.12 -0.04 3.06 3.10 1de5A1 PHE 336 HD2 0.22 -0.03 -0.38 -0.04 7.28 7.05 1de5A1 PHE 336 HE2 0.02 -0.03 -0.30 -0.04 7.38 7.02 1de5A1 PHE 336 HZ -0.21 0.00 -0.19 -0.04 7.32 6.88 1de5A1 ASP 337 H 0.08 0.10 0.05 -0.55 8.40 8.09 1de5A1 ASP 337 HA -0.10 0.15 0.80 -0.75 4.63 4.74 1de5A1 ASP 337 HB2 -0.21 -0.01 0.20 -0.04 2.71 2.65 1de5A1 ASP 337 HB3 -0.10 -0.01 0.21 -0.04 2.70 2.76 1de5A1 ALA 338 H 0.03 0.28 0.36 -0.55 8.40 8.53 1de5A1 ALA 338 HA 0.05 0.18 0.73 -0.75 4.34 4.55 1de5A1 ALA 338 HB3 0.09 0.01 -0.09 -0.04 1.41 1.39 1de5A1 SER 339 H -0.02 0.01 -0.18 -0.55 8.46 7.73 1de5A1 SER 339 HA 0.12 0.00 1.00 -0.75 4.49 4.86 1de5A1 SER 339 HB2 0.05 -0.02 0.14 -0.04 3.95 4.08 1de5A1 SER 339 HB3 0.02 0.08 -0.02 -0.04 3.93 3.97 1de5A1 ILE 340 H -0.09 0.24 -0.17 -0.55 8.25 7.68 1de5A1 ILE 340 HA -0.57 0.20 0.73 -0.75 4.18 3.79 1de5A1 ILE 340 HB -0.23 -0.07 0.09 -0.04 1.89 1.64 1de5A1 ILE 340 HG12 -0.11 -0.09 -0.10 -0.04 1.49 1.15 1de5A1 ILE 340 HG13 -0.15 0.08 -0.46 -0.04 1.21 0.64 1de5A1 ILE 340 HG23 -0.08 -0.00 -0.17 -0.04 0.93 0.63 1de5A1 ILE 340 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 1de5A1 ASN 341 H -0.64 0.13 0.10 -0.55 8.53 7.57 1de5A1 ASN 341 HA -0.24 0.18 0.37 -0.75 4.76 4.32 1de5A1 ASN 341 HB2 -0.10 0.12 0.11 -0.04 2.88 2.97 1de5A1 ASN 341 HB3 -0.06 -0.05 0.19 -0.04 2.79 2.83 1de5A1 ASN 341 HD21 0.25 0.08 -0.01 -0.04 7.03 7.30 1de5A1 ASN 341 HD22 0.23 0.07 -0.01 -0.04 7.74 7.99 1de5A1 ARG 342 H 0.03 0.30 0.23 -0.55 8.46 8.47 1de5A1 ARG 342 HA -0.14 0.05 0.29 -0.75 4.34 3.78 1de5A1 ARG 342 HB2 -0.14 0.00 0.05 -0.04 1.90 1.76 1de5A1 ARG 342 HB3 -0.35 0.17 0.13 -0.04 1.80 1.71 1de5A1 ARG 342 HG2 -0.03 0.10 0.12 -0.04 1.67 1.82 1de5A1 ARG 342 HG3 0.07 -0.05 0.12 -0.04 1.67 1.77 1de5A1 ARG 342 HD2 0.04 0.07 0.00 -0.04 3.22 3.29 1de5A1 ARG 342 HD3 -0.06 0.07 -0.09 -0.04 3.22 3.09 1de5A1 ILE 343 H 0.13 0.08 -0.30 -0.55 8.25 7.61 1de5A1 ILE 343 HA 0.37 0.16 0.40 -0.75 4.18 4.37 1de5A1 ILE 343 HB 0.22 -0.08 0.04 -0.04 1.89 2.02 1de5A1 ILE 343 HG12 0.30 -0.03 0.01 -0.04 1.49 1.73 1de5A1 ILE 343 HG13 0.13 0.08 0.00 -0.04 1.21 1.38 1de5A1 ILE 343 HG23 0.14 0.03 -0.15 -0.04 0.93 0.90 1de5A1 ILE 343 HD13 0.34 -0.01 -0.12 -0.04 0.88 1.06 1de5A1 ALA 344 H 0.15 0.09 -0.14 -0.55 8.40 7.96 1de5A1 ALA 344 HA 0.28 0.06 0.35 -0.75 4.34 4.28 1de5A1 ALA 344 HB3 0.26 0.03 0.10 -0.04 1.41 1.76 1de5A1 ALA 345 H 0.02 0.42 -0.38 -0.55 8.40 7.92 1de5A1 ALA 345 HA -0.01 -0.06 0.27 -0.75 4.34 3.79 1de5A1 ALA 345 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 1de5A1 TRP 346 H 0.17 0.51 -0.16 -0.55 7.97 7.94 1de5A1 TRP 346 HA 0.23 -0.05 0.43 -0.75 4.62 4.47 1de5A1 TRP 346 HB2 -0.03 0.16 0.18 -0.04 3.23 3.50 1de5A1 TRP 346 HB3 -0.06 0.04 -0.09 -0.04 3.23 3.07 1de5A1 TRP 346 HD1 -0.38 -0.08 0.05 -0.04 7.22 6.77 1de5A1 TRP 346 HE1 -1.30 0.38 0.13 -0.04 10.20 9.36 1de5A1 TRP 346 HE3 -0.03 0.03 -0.04 -0.04 7.59 7.51 1de5A1 TRP 346 HZ2 -0.33 0.08 0.17 -0.04 7.44 7.32 1de5A1 TRP 346 HZ3 0.02 -0.05 -0.19 -0.04 7.13 6.87 1de5A1 TRP 346 HH2 -0.02 -0.07 0.06 -0.04 7.19 7.12 1de5A1 VAL 347 H 0.11 0.53 -0.20 -0.55 8.24 8.13 1de5A1 VAL 347 HA -0.16 0.12 0.38 -0.75 4.13 3.72 1de5A1 VAL 347 HB -0.57 -0.10 0.11 -0.04 2.12 1.51 1de5A1 VAL 347 HG13 -1.42 0.01 -0.13 -0.04 0.97 -0.61 1de5A1 VAL 347 HG23 -0.10 0.07 -0.01 -0.04 0.95 0.87 1de5A1 ILE 348 H -0.10 0.69 0.03 -0.55 8.25 8.31 1de5A1 ILE 348 HA -0.06 0.00 0.35 -0.75 4.18 3.72 1de5A1 ILE 348 HB -0.02 0.02 0.12 -0.04 1.89 1.97 1de5A1 ILE 348 HG12 0.36 -0.05 0.01 -0.04 1.49 1.77 1de5A1 ILE 348 HG13 0.13 0.08 0.11 -0.04 1.21 1.49 1de5A1 ILE 348 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1de5A1 ILE 348 HD13 0.19 -0.04 -0.12 -0.04 0.88 0.87 1de5A1 GLY 349 H 0.01 0.48 -0.07 -0.55 8.43 8.30 1de5A1 GLY 349 HA2 -0.05 0.13 0.40 -0.51 4.01 3.98 1de5A1 GLY 349 HA3 0.19 -0.04 0.32 -0.51 4.01 3.98 1de5A1 THR 350 H 0.14 0.70 -0.24 -0.55 8.28 8.33 1de5A1 THR 350 HA 0.08 -0.01 0.55 -0.75 4.39 4.26 1de5A1 THR 350 HB 0.01 0.08 0.06 -0.04 4.32 4.44 1de5A1 THR 350 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 1de5A1 ARG 351 H -0.01 0.65 0.03 -0.55 8.46 8.57 1de5A1 ARG 351 HA 0.26 0.11 0.45 -0.75 4.34 4.41 1de5A1 ARG 351 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 1de5A1 ARG 351 HB3 0.15 -0.10 0.03 -0.04 1.80 1.83 1de5A1 ARG 351 HG2 0.26 0.02 0.13 -0.04 1.67 2.04 1de5A1 ARG 351 HG3 -0.07 0.09 0.15 -0.04 1.67 1.80 1de5A1 ARG 351 HD2 -0.32 0.45 0.14 -0.04 3.22 3.45 1de5A1 ARG 351 HD3 -0.60 -0.16 -0.07 -0.04 3.22 2.35 1de5A1 ASN 352 H -0.04 0.55 -0.36 -0.55 8.53 8.13 1de5A1 ASN 352 HA -0.19 -0.04 0.43 -0.75 4.76 4.20 1de5A1 ASN 352 HB2 -0.06 0.26 0.05 -0.04 2.88 3.09 1de5A1 ASN 352 HB3 -0.09 -0.13 -0.37 -0.04 2.79 2.16 1de5A1 ASN 352 HD21 -0.02 -0.11 0.00 -0.04 7.03 6.86 1de5A1 ASN 352 HD22 -0.07 0.43 0.07 -0.04 7.74 8.14 1de5A1 MET 353 H -0.02 0.61 -0.14 -0.55 8.47 8.37 1de5A1 MET 353 HA -0.06 -0.10 0.23 -0.75 4.52 3.83 1de5A1 MET 353 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 1de5A1 MET 353 HB3 0.02 0.23 0.04 -0.04 2.03 2.27 1de5A1 MET 353 HG2 0.00 0.08 -0.14 -0.04 2.63 2.54 1de5A1 MET 353 HG3 -0.03 -0.01 -0.19 -0.04 2.56 2.29 1de5A1 MET 353 HE3 -0.06 -0.01 0.02 -0.04 2.10 2.01 1de5A1 LYS 354 H 0.00 0.48 -0.31 -0.55 8.42 8.04 1de5A1 LYS 354 HA 0.03 0.09 0.50 -0.75 4.32 4.18 1de5A1 LYS 354 HB2 0.27 0.02 0.17 -0.04 1.87 2.29 1de5A1 LYS 354 HB3 0.46 -0.05 0.00 -0.04 1.79 2.17 1de5A1 LYS 354 HG2 0.12 0.07 0.05 -0.04 1.46 1.67 1de5A1 LYS 354 HG3 0.08 -0.11 -0.01 -0.04 1.46 1.38 1de5A1 LYS 354 HD2 0.12 -0.12 -0.11 -0.04 1.69 1.55 1de5A1 LYS 354 HD3 0.22 0.14 0.00 -0.04 1.68 2.00 1de5A1 LYS 354 HE2 0.05 -0.17 0.06 -0.04 2.99 2.89 1de5A1 LYS 354 HE3 0.02 -0.04 -0.16 -0.04 2.99 2.77 1de5A1 LYS 355 H -0.33 0.88 -0.08 -0.55 8.42 8.33 1de5A1 LYS 355 HA -0.37 -0.03 0.42 -0.75 4.32 3.58 1de5A1 LYS 355 HB2 -0.42 0.14 0.28 -0.04 1.87 1.82 1de5A1 LYS 355 HB3 -0.46 -0.13 0.01 -0.04 1.79 1.16 1de5A1 LYS 355 HG2 -0.99 -0.12 0.03 -0.04 1.46 0.34 1de5A1 LYS 355 HG3 -2.30 0.12 0.05 -0.04 1.46 -0.71 1de5A1 LYS 355 HD2 -0.47 0.05 -0.23 -0.04 1.69 1.00 1de5A1 LYS 355 HD3 -0.27 -0.10 -0.01 -0.04 1.68 1.26 1de5A1 LYS 355 HE2 -0.44 -0.07 -0.01 -0.04 2.99 2.43 1de5A1 LYS 355 HE3 -0.67 0.09 -0.03 -0.04 2.99 2.34 1de5A1 ALA 356 H -0.22 0.71 -0.19 -0.55 8.40 8.15 1de5A1 ALA 356 HA -0.32 -0.04 0.35 -0.75 4.34 3.58 1de5A1 ALA 356 HB3 -0.16 0.01 -0.03 -0.04 1.41 1.20 1de5A1 LEU 357 H -0.11 0.55 -0.24 -0.55 8.37 8.02 1de5A1 LEU 357 HA -0.11 -0.06 0.39 -0.75 4.35 3.82 1de5A1 LEU 357 HB2 -0.05 0.13 0.15 -0.04 1.64 1.83 1de5A1 LEU 357 HB3 -0.06 -0.01 0.02 -0.04 1.64 1.54 1de5A1 LEU 357 HG -0.08 -0.01 0.06 -0.04 1.64 1.57 1de5A1 LEU 357 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.77 1de5A1 LEU 357 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 1de5A1 LEU 358 H -0.07 0.64 -0.23 -0.55 8.37 8.16 1de5A1 LEU 358 HA -0.04 0.04 0.36 -0.75 4.35 3.95 1de5A1 LEU 358 HB2 0.08 0.09 0.05 -0.04 1.64 1.82 1de5A1 LEU 358 HB3 0.08 0.07 0.14 -0.04 1.64 1.88 1de5A1 LEU 358 HG 0.16 -0.05 -0.25 -0.04 1.64 1.45 1de5A1 LEU 358 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1de5A1 LEU 358 HD23 0.44 -0.03 -0.15 -0.04 0.89 1.11 1de5A1 ARG 359 H -0.22 0.64 -0.18 -0.55 8.46 8.15 1de5A1 ARG 359 HA -0.16 -0.05 0.31 -0.75 4.34 3.69 1de5A1 ARG 359 HB2 -0.38 0.14 0.17 -0.04 1.90 1.79 1de5A1 ARG 359 HB3 -0.34 -0.06 0.00 -0.04 1.80 1.37 1de5A1 ARG 359 HG2 -0.98 -0.05 -0.00 -0.04 1.67 0.59 1de5A1 ARG 359 HG3 -0.68 -0.02 0.00 -0.04 1.67 0.93 1de5A1 ARG 359 HD2 -1.57 -0.02 -0.10 -0.04 3.22 1.48 1de5A1 ARG 359 HD3 -0.71 0.00 -0.04 -0.04 3.22 2.43 1de5A1 ALA 360 H -0.15 0.49 -0.28 -0.55 8.40 7.91 1de5A1 ALA 360 HA -0.11 -0.03 0.32 -0.75 4.34 3.77 1de5A1 ALA 360 HB3 -0.12 0.01 -0.03 -0.04 1.41 1.23 1de5A1 LEU 361 H -0.08 0.42 -0.27 -0.55 8.37 7.90 1de5A1 LEU 361 HA -0.03 0.04 0.42 -0.75 4.35 4.03 1de5A1 LEU 361 HB2 -0.03 0.03 0.08 -0.04 1.64 1.67 1de5A1 LEU 361 HB3 0.01 -0.11 0.04 -0.04 1.64 1.54 1de5A1 LEU 361 HG -0.03 0.08 0.02 -0.04 1.64 1.66 1de5A1 LEU 361 HD13 0.02 0.03 -0.12 -0.04 0.93 0.81 1de5A1 LEU 361 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1de5A1 LEU 362 H -0.08 0.55 -0.26 -0.55 8.37 8.04 1de5A1 LEU 362 HA -0.13 0.02 0.56 -0.75 4.35 4.05 1de5A1 LEU 362 HB2 -0.12 0.11 0.05 -0.04 1.64 1.65 1de5A1 LEU 362 HB3 -0.40 -0.10 0.04 -0.04 1.64 1.14 1de5A1 LEU 362 HG -0.13 0.09 -0.09 -0.04 1.64 1.47 1de5A1 LEU 362 HD13 -0.20 -0.03 -0.07 -0.04 0.93 0.58 1de5A1 LEU 362 HD23 -0.58 -0.02 -0.09 -0.04 0.89 0.16 1de5A1 GLU 363 H -0.04 0.36 -0.50 -0.55 8.60 7.88 1de5A1 GLU 363 HA 0.04 0.06 0.53 -0.75 4.29 4.18 1de5A1 GLU 363 HB2 -0.04 0.00 0.06 -0.04 2.09 2.07 1de5A1 GLU 363 HB3 -0.05 0.20 0.14 -0.04 1.99 2.25 1de5A1 GLU 363 HG2 -0.01 -0.14 -0.49 -0.04 2.34 1.66 1de5A1 GLU 363 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1de5A1 PRO 364 HA 0.03 0.19 0.58 -0.51 4.44 4.72 1de5A1 PRO 364 HB2 0.03 -0.19 0.26 -0.04 2.28 2.33 1de5A1 PRO 364 HB3 0.05 0.29 0.14 -0.04 2.02 2.45 1de5A1 PRO 364 HG2 0.04 -0.07 0.10 -0.04 2.03 2.05 1de5A1 PRO 364 HG3 0.07 0.08 0.11 -0.04 2.03 2.25 1de5A1 PRO 364 HD2 0.05 0.03 0.18 -0.04 3.68 3.90 1de5A1 PRO 364 HD3 0.11 0.33 0.21 -0.04 3.65 4.26 1de5A1 THR 365 H -0.00 0.68 -0.11 -0.55 8.28 8.30 1de5A1 THR 365 HA -0.01 -0.03 0.30 -0.75 4.39 3.89 1de5A1 THR 365 HB -0.02 0.04 0.11 -0.04 4.32 4.41 1de5A1 THR 365 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 1de5A1 ALA 366 H 0.01 0.19 -0.10 -0.55 8.40 7.94 1de5A1 ALA 366 HA 0.01 0.08 0.38 -0.75 4.34 4.06 1de5A1 ALA 366 HB3 0.01 0.02 0.08 -0.04 1.41 1.49 1de5A1 GLU 367 H 0.01 0.15 -0.17 -0.55 8.60 8.05 1de5A1 GLU 367 HA 0.01 0.04 0.43 -0.75 4.29 4.02 1de5A1 GLU 367 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 1de5A1 GLU 367 HB3 0.02 0.09 0.14 -0.04 1.99 2.20 1de5A1 GLU 367 HG2 0.01 -0.07 0.00 -0.04 2.34 2.24 1de5A1 GLU 367 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1de5A1 LEU 368 H 0.01 0.68 -0.07 -0.55 8.37 8.45 1de5A1 LEU 368 HA 0.02 -0.08 0.29 -0.75 4.35 3.83 1de5A1 LEU 368 HB2 -0.00 0.09 0.01 -0.04 1.64 1.70 1de5A1 LEU 368 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 1de5A1 LEU 368 HG 0.01 0.06 0.01 -0.04 1.64 1.67 1de5A1 LEU 368 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 1de5A1 LEU 368 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1de5A1 ARG 369 H 0.01 0.84 -0.14 -0.55 8.46 8.62 1de5A1 ARG 369 HA 0.03 -0.03 0.41 -0.75 4.34 3.99 1de5A1 ARG 369 HB2 0.01 0.43 0.17 -0.04 1.90 2.47 1de5A1 ARG 369 HB3 0.02 0.11 0.08 -0.04 1.80 1.96 1de5A1 ARG 369 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.55 1de5A1 ARG 369 HG3 0.03 0.00 -0.00 -0.04 1.67 1.65 1de5A1 ARG 369 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.08 1de5A1 ARG 369 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 1de5A1 LYS 370 H 0.02 0.55 -0.17 -0.55 8.42 8.26 1de5A1 LYS 370 HA 0.02 0.02 0.53 -0.75 4.32 4.13 1de5A1 LYS 370 HB2 0.01 0.17 0.19 -0.04 1.87 2.20 1de5A1 LYS 370 HB3 0.01 0.07 0.22 -0.04 1.79 2.05 1de5A1 LYS 370 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1de5A1 LYS 370 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1de5A1 LYS 370 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1de5A1 LYS 370 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 1de5A1 LYS 370 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1de5A1 LYS 370 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1de5A1 LEU 371 H 0.02 0.63 -0.02 -0.55 8.37 8.46 1de5A1 LEU 371 HA 0.02 -0.02 0.37 -0.75 4.35 3.96 1de5A1 LEU 371 HB2 0.04 0.18 0.14 -0.04 1.64 1.96 1de5A1 LEU 371 HB3 0.04 -0.08 0.02 -0.04 1.64 1.57 1de5A1 LEU 371 HG 0.02 0.19 -0.00 -0.04 1.64 1.80 1de5A1 LEU 371 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 1de5A1 LEU 371 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 1de5A1 GLU 372 H 0.06 0.60 -0.25 -0.55 8.60 8.47 1de5A1 GLU 372 HA 0.25 -0.14 0.21 -0.75 4.29 3.85 1de5A1 GLU 372 HB2 0.08 -0.07 0.05 -0.04 2.09 2.11 1de5A1 GLU 372 HB3 0.06 0.13 0.15 -0.04 1.99 2.29 1de5A1 GLU 372 HG2 0.09 0.09 -0.35 -0.04 2.34 2.13 1de5A1 GLU 372 HG3 0.16 -0.11 -0.05 -0.04 2.34 2.30 1de5A1 ALA 373 H 0.05 0.53 -0.26 -0.55 8.40 8.17 1de5A1 ALA 373 HA 0.06 -0.02 0.52 -0.75 4.34 4.14 1de5A1 ALA 373 HB3 0.03 0.00 0.16 -0.04 1.41 1.55 1de5A1 PRO 374 HA -0.03 0.11 0.68 -0.51 4.44 4.69 1de5A1 PRO 374 HB2 -0.02 0.08 0.16 -0.04 2.28 2.46 1de5A1 PRO 374 HB3 -0.03 -0.09 0.15 -0.04 2.02 2.01 1de5A1 PRO 374 HG2 0.00 0.14 0.01 -0.04 2.03 2.14 1de5A1 PRO 374 HG3 -0.01 -0.06 -0.05 -0.04 2.03 1.87 1de5A1 PRO 374 HD2 0.02 0.33 0.03 -0.04 3.68 4.02 1de5A1 PRO 374 HD3 0.00 0.34 -1.41 -0.04 3.65 2.54 1de5A1 GLY 375 H -0.05 0.54 -0.28 -0.55 8.43 8.10 1de5A1 GLY 375 HA2 -0.87 0.02 0.34 -0.51 4.01 3.00 1de5A1 GLY 375 HA3 -0.35 0.08 0.49 -0.51 4.01 3.72 1de5A1 ASP 376 H -0.08 0.66 -0.35 -0.55 8.40 8.08 1de5A1 ASP 376 HA -0.10 0.11 0.62 -0.75 4.63 4.50 1de5A1 ASP 376 HB2 -0.04 0.14 0.06 -0.04 2.71 2.84 1de5A1 ASP 376 HB3 0.00 -0.01 0.17 -0.04 2.70 2.82 1de5A1 TYR 377 H -0.33 0.64 -0.40 -0.55 8.29 7.66 1de5A1 TYR 377 HA -0.00 0.06 0.28 -0.75 4.56 4.15 1de5A1 TYR 377 HB2 -0.00 0.03 0.01 -0.04 3.06 3.06 1de5A1 TYR 377 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.98 1de5A1 TYR 377 HD2 -0.00 -0.05 -0.11 -0.04 7.15 6.94 1de5A1 TYR 377 HE2 -0.00 0.13 0.05 -0.04 6.85 6.99 1de5A1 THR 378 H 0.05 0.12 -0.35 -0.55 8.28 7.56 1de5A1 THR 378 HA 0.05 0.11 0.49 -0.75 4.39 4.28 1de5A1 THR 378 HB 0.02 -0.02 0.07 -0.04 4.32 4.34 1de5A1 THR 378 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 1de5A1 ALA 379 H 0.03 0.13 -0.10 -0.55 8.40 7.92 1de5A1 ALA 379 HA 0.02 0.05 0.37 -0.75 4.34 4.03 1de5A1 ALA 379 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1de5A1 ARG 380 H 0.07 0.46 -0.25 -0.55 8.46 8.19 1de5A1 ARG 380 HA 0.03 0.04 0.31 -0.75 4.34 3.97 1de5A1 ARG 380 HB2 0.11 0.06 -0.04 -0.04 1.90 1.99 1de5A1 ARG 380 HB3 0.09 0.06 0.08 -0.04 1.80 2.00 1de5A1 ARG 380 HG2 0.01 -0.03 -0.21 -0.04 1.67 1.40 1de5A1 ARG 380 HG3 0.03 0.04 -0.01 -0.04 1.67 1.69 1de5A1 ARG 380 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 1de5A1 ARG 380 HD3 0.06 0.00 -0.06 -0.04 3.22 3.19 1de5A1 LEU 381 H 0.05 0.51 -0.14 -0.55 8.37 8.24 1de5A1 LEU 381 HA 0.00 0.02 0.26 -0.75 4.35 3.88 1de5A1 LEU 381 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 1de5A1 LEU 381 HB3 0.02 0.03 0.14 -0.04 1.64 1.79 1de5A1 LEU 381 HG 0.00 -0.02 -0.17 -0.04 1.64 1.41 1de5A1 LEU 381 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 1de5A1 LEU 381 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1de5A1 ALA 382 H 0.02 0.60 -0.20 -0.55 8.40 8.28 1de5A1 ALA 382 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 1de5A1 ALA 382 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1de5A1 LEU 383 H 0.02 0.84 -0.07 -0.55 8.37 8.61 1de5A1 LEU 383 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 1de5A1 LEU 383 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 1de5A1 LEU 383 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.57 1de5A1 LEU 383 HG 0.01 0.13 0.06 -0.04 1.64 1.80 1de5A1 LEU 383 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1de5A1 LEU 383 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1de5A1 LEU 384 H 0.01 0.72 -0.09 -0.55 8.37 8.45 1de5A1 LEU 384 HA -0.00 0.01 0.41 -0.75 4.35 4.01 1de5A1 LEU 384 HB2 -0.01 0.14 0.20 -0.04 1.64 1.93 1de5A1 LEU 384 HB3 -0.02 -0.08 0.00 -0.04 1.64 1.50 1de5A1 LEU 384 HG -0.01 0.07 0.06 -0.04 1.64 1.72 1de5A1 LEU 384 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.74 1de5A1 LEU 384 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1de5A1 GLU 385 H 0.00 0.60 -0.10 -0.55 8.60 8.55 1de5A1 GLU 385 HA 0.00 -0.01 0.41 -0.75 4.29 3.94 1de5A1 GLU 385 HB2 0.01 0.13 0.14 -0.04 2.09 2.33 1de5A1 GLU 385 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 1de5A1 GLU 385 HG2 -0.00 0.09 0.06 -0.04 2.34 2.44 1de5A1 GLU 385 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 1de5A1 GLU 386 H 0.01 0.53 -0.10 -0.55 8.60 8.49 1de5A1 GLU 386 HA 0.02 0.02 0.45 -0.75 4.29 4.03 1de5A1 GLU 386 HB2 0.01 0.06 0.04 -0.04 2.09 2.16 1de5A1 GLU 386 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1de5A1 GLU 386 HG2 0.01 0.22 0.04 -0.04 2.34 2.56 1de5A1 GLU 386 HG3 0.00 -0.05 -0.03 -0.04 2.34 2.22 1de5A1 GLN 387 H 0.02 0.54 -0.26 -0.55 8.47 8.23 1de5A1 GLN 387 HA 0.08 0.01 0.40 -0.75 4.36 4.10 1de5A1 GLN 387 HB2 0.02 0.17 0.16 -0.04 2.15 2.46 1de5A1 GLN 387 HB3 0.05 -0.05 -0.06 -0.04 2.02 1.92 1de5A1 GLN 387 HG2 0.02 0.04 0.08 -0.04 2.40 2.51 1de5A1 GLN 387 HG3 0.03 -0.04 0.03 -0.04 2.39 2.38 1de5A1 GLN 387 HE21 0.04 -0.06 -0.01 -0.04 6.97 6.90 1de5A1 GLN 387 HE22 0.03 0.37 0.07 -0.04 7.69 8.12 1de5A1 LYS 388 H 0.03 0.35 -0.35 -0.55 8.42 7.90 1de5A1 LYS 388 HA 0.07 -0.03 0.32 -0.75 4.32 3.93 1de5A1 LYS 388 HB2 0.04 0.21 0.08 -0.04 1.87 2.16 1de5A1 LYS 388 HB3 0.06 -0.11 0.12 -0.04 1.79 1.82 1de5A1 LYS 388 HG2 -0.04 -0.08 0.04 -0.04 1.46 1.34 1de5A1 LYS 388 HG3 -0.01 0.14 0.09 -0.04 1.46 1.64 1de5A1 LYS 388 HD2 0.00 0.04 0.05 -0.04 1.69 1.75 1de5A1 LYS 388 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1de5A1 LYS 388 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1de5A1 LYS 388 HE3 -0.03 0.04 -0.08 -0.04 2.99 2.89 1de5A1 SER 389 H 0.08 0.58 -0.56 -0.55 8.46 8.00 1de5A1 SER 389 HA 0.13 0.20 1.10 -0.75 4.49 5.17 1de5A1 SER 389 HB2 0.04 -0.09 0.18 -0.04 3.95 4.04 1de5A1 SER 389 HB3 0.05 -0.03 -0.03 -0.04 3.93 3.88 1de5A1 LEU 390 H 0.17 0.79 0.03 -0.55 8.37 8.81 1de5A1 LEU 390 HA -0.08 0.06 0.73 -0.75 4.35 4.30 1de5A1 LEU 390 HB2 0.23 0.39 0.33 -0.04 1.64 2.55 1de5A1 LEU 390 HB3 -0.23 -0.10 0.04 -0.04 1.64 1.30 1de5A1 LEU 390 HG -0.00 0.18 0.02 -0.04 1.64 1.81 1de5A1 LEU 390 HD13 0.03 -0.03 0.03 -0.04 0.93 0.92 1de5A1 LEU 390 HD23 -0.25 -0.02 0.01 -0.04 0.89 0.59 1de5A1 PRO 391 HA -0.05 0.08 0.45 -0.51 4.44 4.42 1de5A1 PRO 391 HB2 0.05 -0.12 0.21 -0.04 2.28 2.38 1de5A1 PRO 391 HB3 -0.03 0.06 0.10 -0.04 2.02 2.12 1de5A1 PRO 391 HG2 -0.03 -0.03 0.13 -0.04 2.03 2.06 1de5A1 PRO 391 HG3 -0.07 0.06 0.09 -0.04 2.03 2.07 1de5A1 PRO 391 HD2 -0.46 0.11 0.13 -0.04 3.68 3.42 1de5A1 PRO 391 HD3 -0.13 0.21 0.23 -0.04 3.65 3.92 1de5A1 TRP 392 H 0.52 0.65 0.09 -0.55 7.97 8.68 1de5A1 TRP 392 HA 0.22 0.11 0.40 -0.75 4.62 4.60 1de5A1 TRP 392 HB2 0.06 -0.01 -0.02 -0.04 3.23 3.23 1de5A1 TRP 392 HB3 0.16 0.13 0.03 -0.04 3.23 3.51 1de5A1 TRP 392 HD1 0.12 0.48 0.17 -0.04 7.22 7.95 1de5A1 TRP 392 HE1 0.03 0.10 0.06 -0.04 10.20 10.34 1de5A1 TRP 392 HE3 0.07 -0.04 -0.25 -0.04 7.59 7.33 1de5A1 TRP 392 HZ2 -0.04 0.01 0.01 -0.04 7.44 7.38 1de5A1 TRP 392 HZ3 -0.38 0.03 -0.03 -0.04 7.13 6.71 1de5A1 TRP 392 HH2 -0.20 -0.00 -0.01 -0.04 7.19 6.94 1de5A1 GLN 393 H -1.34 0.18 -0.18 -0.55 8.47 6.58 1de5A1 GLN 393 HA -0.82 0.08 0.30 -0.75 4.36 3.17 1de5A1 GLN 393 HB2 -0.40 -0.00 -0.04 -0.04 2.15 1.67 1de5A1 GLN 393 HB3 -0.47 0.02 0.02 -0.04 2.02 1.55 1de5A1 GLN 393 HG2 -1.43 0.05 0.04 -0.04 2.40 1.02 1de5A1 GLN 393 HG3 -2.74 -0.06 0.11 -0.04 2.39 -0.34 1de5A1 GLN 393 HE21 -0.09 0.03 0.01 -0.04 6.97 6.88 1de5A1 GLN 393 HE22 -0.16 0.01 0.02 -0.04 7.69 7.52 1de5A1 ALA 394 H -0.01 0.29 -0.41 -0.55 8.40 7.72 1de5A1 ALA 394 HA 0.11 0.03 0.46 -0.75 4.34 4.19 1de5A1 ALA 394 HB3 0.16 0.02 -0.08 -0.04 1.41 1.47 1de5A1 VAL 395 H 0.26 0.41 -0.21 -0.55 8.24 8.14 1de5A1 VAL 395 HA 0.63 0.03 0.48 -0.75 4.13 4.52 1de5A1 VAL 395 HB 0.31 0.19 0.19 -0.04 2.12 2.76 1de5A1 VAL 395 HG13 0.28 -0.01 -0.06 -0.04 0.97 1.14 1de5A1 VAL 395 HG23 0.18 -0.00 0.05 -0.04 0.95 1.13 1de5A1 TRP 396 H 0.43 0.43 -0.12 -0.55 7.97 8.16 1de5A1 TRP 396 HA 0.20 0.09 0.39 -0.75 4.62 4.55 1de5A1 TRP 396 HB2 0.38 0.01 0.03 -0.04 3.23 3.60 1de5A1 TRP 396 HB3 0.09 -0.01 0.13 -0.04 3.23 3.40 1de5A1 TRP 396 HD1 0.06 -0.03 -0.07 -0.04 7.22 7.14 1de5A1 TRP 396 HE1 0.14 0.13 0.01 -0.04 10.20 10.44 1de5A1 TRP 396 HE3 0.09 -0.02 -0.07 -0.04 7.59 7.55 1de5A1 TRP 396 HZ2 0.08 0.03 0.01 -0.04 7.44 7.52 1de5A1 TRP 396 HZ3 0.03 0.06 -0.17 -0.04 7.13 7.01 1de5A1 TRP 396 HH2 0.07 0.05 0.06 -0.04 7.19 7.33 1de5A1 GLU 397 H 0.25 0.74 -0.05 -0.55 8.60 8.99 1de5A1 GLU 397 HA -0.13 0.05 0.47 -0.75 4.29 3.93 1de5A1 GLU 397 HB2 0.09 0.04 0.17 -0.04 2.09 2.35 1de5A1 GLU 397 HB3 0.03 -0.14 0.09 -0.04 1.99 1.93 1de5A1 GLU 397 HG2 0.22 0.11 0.05 -0.04 2.34 2.69 1de5A1 GLU 397 HG3 0.21 0.22 0.11 -0.04 2.34 2.83 1de5A1 MET 398 H 0.07 0.35 -0.75 -0.55 8.47 7.60 1de5A1 MET 398 HA -0.22 -0.03 0.50 -0.75 4.52 4.01 1de5A1 MET 398 HB2 -0.29 -0.05 0.07 -0.04 2.15 1.84 1de5A1 MET 398 HB3 -0.19 0.12 0.16 -0.04 2.03 2.08 1de5A1 MET 398 HG2 -2.47 -0.05 -0.03 -0.04 2.63 0.04 1de5A1 MET 398 HG3 -0.72 0.05 -0.19 -0.04 2.56 1.65 1de5A1 MET 398 HE3 -0.84 -0.02 -0.03 -0.04 2.10 1.17 1de5A1 TYR 399 H 0.01 0.50 0.00 -0.55 8.29 8.26 1de5A1 TYR 399 HA -0.13 0.02 0.41 -0.75 4.56 4.11 1de5A1 TYR 399 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.08 1de5A1 TYR 399 HB3 -0.46 0.08 0.11 -0.04 2.98 2.67 1de5A1 TYR 399 HD2 -0.26 -0.05 -0.09 -0.04 7.15 6.71 1de5A1 TYR 399 HE2 0.01 0.17 -0.17 -0.04 6.85 6.82 1de5A1 CYS 400 H -0.43 0.56 -0.19 -0.55 8.50 7.89 1de5A1 CYS 400 HA -0.41 0.08 0.31 -0.75 4.58 3.80 1de5A1 CYS 400 HB2 -0.38 -0.01 0.16 -0.04 2.97 2.70 1de5A1 CYS 400 HB3 -0.22 0.11 -0.39 -0.04 2.97 2.43 1de5A1 GLN 401 H -0.21 0.42 -0.09 -0.55 8.47 8.05 1de5A1 GLN 401 HA -0.13 -0.00 0.34 -0.75 4.36 3.82 1de5A1 GLN 401 HB2 -0.15 0.03 0.17 -0.04 2.15 2.16 1de5A1 GLN 401 HB3 -0.22 0.15 0.13 -0.04 2.02 2.04 1de5A1 GLN 401 HG2 -0.13 0.02 -0.02 -0.04 2.40 2.23 1de5A1 GLN 401 HG3 -0.10 -0.11 0.03 -0.04 2.39 2.16 1de5A1 GLN 401 HE21 -0.14 -0.04 -0.05 -0.04 6.97 6.70 1de5A1 GLN 401 HE22 -0.10 -0.10 -0.03 -0.04 7.69 7.42 1de5A1 ARG 402 H -0.26 0.51 -0.31 -0.55 8.46 7.86 1de5A1 ARG 402 HA -0.24 -0.00 0.47 -0.75 4.34 3.82 1de5A1 ARG 402 HB2 -0.33 0.12 0.13 -0.04 1.90 1.78 1de5A1 ARG 402 HB3 -0.36 -0.04 0.10 -0.04 1.80 1.46 1de5A1 ARG 402 HG2 -0.26 -0.09 0.01 -0.04 1.67 1.29 1de5A1 ARG 402 HG3 -0.34 0.17 0.08 -0.04 1.67 1.54 1de5A1 ARG 402 HD2 -0.26 0.02 -0.02 -0.04 3.22 2.92 1de5A1 ARG 402 HD3 -0.23 -0.01 0.02 -0.04 3.22 2.96 1de5A1 HIS 403 H -0.19 0.48 -0.57 -0.55 8.41 7.58 1de5A1 HIS 403 HA -0.22 0.15 0.95 -0.75 4.63 4.76 1de5A1 HIS 403 HB2 -0.42 0.18 0.10 -0.04 3.26 3.08 1de5A1 HIS 403 HB3 -0.26 -0.03 0.21 -0.04 3.20 3.08 1de5A1 HIS 403 HD2 -1.34 0.16 -0.05 -0.04 6.97 5.70 1de5A1 HIS 403 HE1 -0.15 0.02 0.04 -0.04 7.75 7.62 1de5A1 ASP 404 H -0.13 0.34 -0.37 -0.55 8.40 7.69 1de5A1 ASP 404 HA -0.08 -0.06 0.33 -0.75 4.63 4.06 1de5A1 ASP 404 HB2 -0.06 0.06 -0.15 -0.04 2.71 2.51 1de5A1 ASP 404 HB3 -0.05 -0.10 0.13 -0.04 2.70 2.65 1de5A1 THR 405 H -0.10 0.53 -0.21 -0.55 8.28 7.95 1de5A1 THR 405 HA -0.03 0.26 0.83 -0.75 4.39 4.69 1de5A1 THR 405 HB -0.15 -0.13 -0.14 -0.04 4.32 3.85 1de5A1 THR 405 HG23 -0.04 0.08 -0.31 -0.04 1.22 0.91 1de5A1 PRO 406 HA 0.04 -0.05 0.42 -0.51 4.44 4.34 1de5A1 PRO 406 HB2 0.26 0.00 -0.01 -0.04 2.28 2.49 1de5A1 PRO 406 HB3 0.12 -0.11 0.04 -0.04 2.02 2.03 1de5A1 PRO 406 HG2 0.24 -0.02 0.10 -0.04 2.03 2.31 1de5A1 PRO 406 HG3 0.11 0.01 0.03 -0.04 2.03 2.15 1de5A1 PRO 406 HD2 0.06 0.21 0.24 -0.04 3.68 4.15 1de5A1 PRO 406 HD3 0.04 0.32 0.24 -0.04 3.65 4.20 1de5A1 ALA 407 H 0.05 -0.01 0.20 -0.55 8.40 8.09 1de5A1 ALA 407 HA -0.01 0.22 0.54 -0.75 4.34 4.33 1de5A1 ALA 407 HB3 0.02 -0.02 0.16 -0.04 1.41 1.53 1de5A1 GLY 408 H 0.14 -0.05 0.02 -0.55 8.43 7.99 1de5A1 GLY 408 HA2 0.27 0.37 0.94 -0.51 4.01 5.07 1de5A1 GLY 408 HA3 0.13 -0.07 0.36 -0.51 4.01 3.92 1de5A1 SER 409 H 0.05 0.19 0.15 -0.55 8.46 8.29 1de5A1 SER 409 HA -0.35 0.14 0.37 -0.75 4.49 3.89 1de5A1 SER 409 HB2 -0.19 0.05 0.13 -0.04 3.95 3.90 1de5A1 SER 409 HB3 -0.04 0.03 0.16 -0.04 3.93 4.05 1de5A1 GLU 410 H -0.02 0.03 -0.49 -0.55 8.60 7.58 1de5A1 GLU 410 HA -0.08 0.02 0.32 -0.75 4.29 3.80 1de5A1 GLU 410 HB2 0.06 0.10 -0.04 -0.04 2.09 2.17 1de5A1 GLU 410 HB3 0.01 0.05 0.08 -0.04 1.99 2.08 1de5A1 GLU 410 HG2 0.02 0.08 0.03 -0.04 2.34 2.42 1de5A1 GLU 410 HG3 -0.00 -0.10 0.03 -0.04 2.34 2.22 1de5A1 TRP 411 H 0.13 0.48 -0.34 -0.55 7.97 7.69 1de5A1 TRP 411 HA 0.04 0.04 0.37 -0.75 4.62 4.32 1de5A1 TRP 411 HB2 0.06 0.04 0.13 -0.04 3.23 3.42 1de5A1 TRP 411 HB3 0.06 0.13 0.12 -0.04 3.23 3.50 1de5A1 TRP 411 HD1 0.12 0.29 -0.09 -0.04 7.22 7.49 1de5A1 TRP 411 HE1 0.11 -0.04 -0.13 -0.04 10.20 10.10 1de5A1 TRP 411 HE3 0.06 -0.07 -0.36 -0.04 7.59 7.18 1de5A1 TRP 411 HZ2 0.05 -0.02 -0.05 -0.04 7.44 7.39 1de5A1 TRP 411 HZ3 0.06 -0.12 -0.03 -0.04 7.13 7.01 1de5A1 TRP 411 HH2 0.04 -0.05 0.01 -0.04 7.19 7.14 1de5A1 LEU 412 H -0.98 0.77 -0.20 -0.55 8.37 7.41 1de5A1 LEU 412 HA -0.42 -0.02 0.39 -0.75 4.35 3.54 1de5A1 LEU 412 HB2 -1.18 0.00 0.13 -0.04 1.64 0.55 1de5A1 LEU 412 HB3 -0.47 0.05 0.08 -0.04 1.64 1.26 1de5A1 LEU 412 HG -0.18 -0.05 -0.03 -0.04 1.64 1.34 1de5A1 LEU 412 HD13 -0.24 -0.01 0.03 -0.04 0.93 0.67 1de5A1 LEU 412 HD23 -0.18 -0.00 -0.03 -0.04 0.89 0.65 1de5A1 GLU 413 H -0.12 0.49 -0.13 -0.55 8.60 8.30 1de5A1 GLU 413 HA -0.02 -0.00 0.42 -0.75 4.29 3.94 1de5A1 GLU 413 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 1de5A1 GLU 413 HB3 0.01 -0.02 0.09 -0.04 1.99 2.02 1de5A1 GLU 413 HG2 -0.06 -0.03 0.07 -0.04 2.34 2.28 1de5A1 GLU 413 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 1de5A1 SER 414 H 0.09 0.38 -0.21 -0.55 8.46 8.18 1de5A1 SER 414 HA 0.10 0.00 0.35 -0.75 4.49 4.19 1de5A1 SER 414 HB2 0.19 0.15 0.13 -0.04 3.95 4.37 1de5A1 SER 414 HB3 0.12 -0.01 0.03 -0.04 3.93 4.02 1de5A1 VAL 415 H 0.23 0.46 0.01 -0.55 8.24 8.40 1de5A1 VAL 415 HA 0.23 0.03 0.36 -0.75 4.13 3.99 1de5A1 VAL 415 HB 0.24 0.07 0.13 -0.04 2.12 2.52 1de5A1 VAL 415 HG13 0.23 -0.04 -0.08 -0.04 0.97 1.03 1de5A1 VAL 415 HG23 0.41 0.02 -0.04 -0.04 0.95 1.30 1de5A1 ARG 416 H 0.09 0.73 -0.31 -0.55 8.46 8.42 1de5A1 ARG 416 HA 0.10 -0.06 0.36 -0.75 4.34 3.99 1de5A1 ARG 416 HB2 0.03 0.18 0.24 -0.04 1.90 2.31 1de5A1 ARG 416 HB3 0.04 -0.04 0.04 -0.04 1.80 1.80 1de5A1 ARG 416 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 1de5A1 ARG 416 HG3 0.05 -0.08 0.02 -0.04 1.67 1.62 1de5A1 ARG 416 HD2 -0.05 0.04 -0.15 -0.04 3.22 3.01 1de5A1 ARG 416 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1de5A1 ALA 417 H 0.10 0.59 0.04 -0.55 8.40 8.58 1de5A1 ALA 417 HA 0.07 -0.01 0.53 -0.75 4.34 4.17 1de5A1 ALA 417 HB3 0.09 0.03 0.16 -0.04 1.41 1.65 1de5A1 TYR 418 H 0.25 0.80 0.04 -0.55 8.29 8.83 1de5A1 TYR 418 HA 0.07 -0.02 0.39 -0.75 4.56 4.24 1de5A1 TYR 418 HB2 0.10 0.06 0.11 -0.04 3.06 3.29 1de5A1 TYR 418 HB3 0.11 0.09 0.10 -0.04 2.98 3.24 1de5A1 TYR 418 HD2 0.10 0.00 -0.05 -0.04 7.15 7.16 1de5A1 TYR 418 HE2 0.11 0.01 -0.03 -0.04 6.85 6.89 1de5A1 GLU 419 H 0.18 0.54 -0.43 -0.55 8.60 8.35 1de5A1 GLU 419 HA 0.03 -0.11 0.60 -0.75 4.29 4.06 1de5A1 GLU 419 HB2 0.20 0.06 0.10 -0.04 2.09 2.41 1de5A1 GLU 419 HB3 0.12 0.25 0.12 -0.04 1.99 2.44 1de5A1 GLU 419 HG2 0.10 0.02 -0.12 -0.04 2.34 2.29 1de5A1 GLU 419 HG3 0.18 -0.06 0.01 -0.04 2.34 2.42 1de5A1 LYS 420 H 0.06 0.41 -0.08 -0.55 8.42 8.26 1de5A1 LYS 420 HA 0.02 0.02 0.47 -0.75 4.32 4.08 1de5A1 LYS 420 HB2 0.04 0.14 0.29 -0.04 1.87 2.30 1de5A1 LYS 420 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 1de5A1 LYS 420 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 1de5A1 LYS 420 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 1de5A1 LYS 420 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1de5A1 LYS 420 HD3 0.01 0.05 -0.11 -0.04 1.68 1.59 1de5A1 LYS 420 HE2 0.01 -0.03 0.00 -0.04 2.99 2.94 1de5A1 LYS 420 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1de5A1 GLU 421 H -0.00 0.58 0.04 -0.55 8.60 8.68 1de5A1 GLU 421 HA -0.02 0.13 0.58 -0.75 4.29 4.23 1de5A1 GLU 421 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 1de5A1 GLU 421 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1de5A1 GLU 421 HG2 -0.06 0.06 -0.24 -0.04 2.34 2.07 1de5A1 GLU 421 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 1de5A1 ILE 422 H -0.23 0.29 0.01 -0.55 8.25 7.76 1de5A1 ILE 422 HA -0.13 0.22 0.34 -0.75 4.18 3.85 1de5A1 ILE 422 HB -1.00 0.10 0.19 -0.04 1.89 1.14 1de5A1 ILE 422 HG12 -0.11 -0.04 -0.05 -0.04 1.49 1.26 1de5A1 ILE 422 HG13 -0.11 0.04 -0.13 -0.04 1.21 0.97 1de5A1 ILE 422 HG23 -0.28 -0.03 -0.31 -0.04 0.93 0.27 1de5A1 ILE 422 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.77 1de5A1 LEU 423 H -0.26 0.38 0.25 -0.55 8.37 8.20 1de5A1 LEU 423 HA -0.04 0.06 0.54 -0.75 4.35 4.15 1de5A1 LEU 423 HB2 0.06 0.03 0.12 -0.04 1.64 1.81 1de5A1 LEU 423 HB3 0.07 -0.05 0.13 -0.04 1.64 1.76 1de5A1 LEU 423 HG -0.12 0.11 0.03 -0.04 1.64 1.62 1de5A1 LEU 423 HD13 0.30 -0.02 -0.00 -0.04 0.93 1.17 1de5A1 LEU 423 HD23 0.21 0.03 -0.01 -0.04 0.89 1.08 1de5A1 SER 424 H -0.04 0.63 -0.37 -0.55 8.46 8.14 1de5A1 SER 424 HA -0.02 -0.07 0.40 -0.75 4.49 4.05 1de5A1 SER 424 HB2 -0.01 -0.15 0.17 -0.04 3.95 3.92 1de5A1 SER 424 HB3 -0.00 0.16 0.21 -0.04 3.93 4.26 1de5A1 ARG 425 H -0.02 0.20 -0.94 -0.55 8.46 7.15 1de5A1 ARG 425 HA -0.01 0.10 0.69 -0.75 4.34 4.36 1de5A1 ARG 425 HB2 -0.03 0.02 0.01 -0.04 1.90 1.87 1de5A1 ARG 425 HB3 -0.02 -0.11 0.16 -0.04 1.80 1.79 1de5A1 ARG 425 HG2 -0.02 0.24 -0.95 -0.04 1.67 0.90 1de5A1 ARG 425 HG3 -0.04 0.34 -0.20 -0.04 1.67 1.73 1de5A1 ARG 425 HD2 -0.02 -0.12 0.01 -0.04 3.22 3.05 1de5A1 ARG 425 HD3 -0.01 -0.13 0.03 -0.04 3.22 3.07 1de5A1 ARG 426 H -0.01 0.36 0.15 -0.55 8.46 8.41 1de5A1 ARG 426 HA 0.00 0.19 0.70 -0.75 4.34 4.48 1de5A1 ARG 426 HB2 0.03 0.00 0.08 -0.04 1.90 1.97 1de5A1 ARG 426 HB3 0.01 0.01 -0.02 -0.04 1.80 1.77 1de5A1 ARG 426 HG2 0.00 0.06 0.09 -0.04 1.67 1.79 1de5A1 ARG 426 HG3 0.02 0.02 0.22 -0.04 1.67 1.89 1de5A1 ARG 426 HD2 0.08 0.32 -0.04 -0.04 3.22 3.53 1de5A1 ARG 426 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.21