============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 5 0.840 -42.142 130.442 60.632 -99.200 -91.000 PHE 14 1.000 -38.921 128.640 47.044 -99.200 -91.000 PHE 19 1.000 -31.907 122.762 48.049 -99.200 -91.000 TYR 25 0.840 -36.638 119.121 53.918 -99.200 -91.000 TYR 33 0.840 -43.235 120.771 45.948 -99.200 -91.000 PHE 39 1.000 -44.460 110.881 59.223 -99.200 -91.000 TRP 54 1.040 -50.569 102.051 52.745 -99.200 -91.000 TRP6 54 1.020 -51.556 104.070 53.455 -99.200 -91.000 TYR 63 0.840 -43.828 98.749 51.200 -99.200 -91.000 PHE 65 1.000 -47.516 103.489 48.539 -99.200 -91.000 HIS 66 0.900 -54.866 100.722 45.045 -99.200 -91.000 TRP 73 1.040 -50.407 118.284 39.450 -99.200 -91.000 TRP6 73 1.020 -48.451 117.850 40.696 -99.200 -91.000 HIS 74 0.900 -49.552 124.694 44.365 -99.200 -91.000 PHE 79 1.000 -47.708 123.444 34.220 -99.200 -91.000 PHE 92 1.000 -40.160 114.238 36.661 -99.200 -91.000 PHE 94 1.000 -40.701 108.349 45.175 -99.200 -91.000 TYR 104 0.840 -36.745 118.259 34.434 -99.200 -91.000 HIS 105 0.900 -29.697 111.360 38.481 -99.200 -91.000 TYR 112 0.840 -31.714 114.149 42.439 -99.200 -91.000 TYR 114 0.840 -33.331 113.710 54.203 -99.200 -91.000 PHE 115 1.000 -33.956 107.687 45.536 -99.200 -91.000 PHE 137 1.000 -42.689 103.781 45.376 -99.200 -91.000 PHE 146 1.000 -40.384 102.193 50.399 -99.200 -91.000 PHE 154 1.000 -36.902 110.725 50.707 -99.200 -91.000 TYR 162 0.840 -43.357 123.948 36.289 -99.200 -91.000 PHE 185 1.000 -50.866 128.109 53.205 -99.200 -91.000 TYR 190 0.840 -37.063 133.604 47.987 -99.200 -91.000 TYR 198 0.840 -44.985 130.188 50.972 -99.200 -91.000 PHE 201 1.000 -54.306 124.625 44.298 -99.200 -91.000 TYR 204 0.840 -54.755 120.874 50.360 -99.200 -91.000 TRP 205 1.040 -54.740 116.890 48.299 -99.200 -91.000 TRP6 205 1.020 -55.123 115.399 50.082 -99.200 -91.000 PHE 216 1.000 -42.624 130.532 55.746 -99.200 -91.000 TYR 226 0.840 -39.682 138.078 73.492 -99.200 -91.000 TYR 239 0.840 -35.748 126.655 65.056 -99.200 -91.000 TYR 266 0.840 -24.270 115.109 64.846 -99.200 -91.000 TYR 269 0.840 -14.316 114.783 66.661 -99.200 -91.000 TYR 287 0.840 -11.687 110.797 77.382 -99.200 -91.000 TYR 299 0.840 -27.583 123.241 73.898 -99.200 -91.000 TRP 315 1.040 -38.795 103.025 68.138 -99.200 -91.000 TRP6 315 1.020 -37.574 101.213 67.236 -99.200 -91.000 TYR 317 0.840 -30.786 107.508 75.654 -99.200 -91.000 TYR 324 0.840 -15.562 109.009 74.738 -99.200 -91.000 TYR 326 0.840 -12.821 119.731 81.106 -99.200 -91.000 PHE 344 1.000 -4.550 117.925 66.046 -99.200 -91.000 TRP 349 1.040 -15.875 124.382 58.274 -99.200 -91.000 TRP6 349 1.020 -16.817 124.337 56.123 -99.200 -91.000 TYR 357 0.840 -29.214 120.955 65.018 -99.200 -91.000 TRP 372 1.040 -10.984 120.677 70.873 -99.200 -91.000 TRP6 372 1.020 -11.948 120.723 68.727 -99.200 -91.000 TYR 384 0.840 -17.517 128.950 53.589 -99.200 -91.000 TRP 386 1.040 -29.299 127.024 57.164 -99.200 -91.000 TRP6 386 1.020 -28.107 125.356 58.323 -99.200 -91.000 TYR 389 0.840 -22.132 125.169 58.551 -99.200 -91.000 HIS 398 0.900 -16.741 118.654 57.062 -99.200 -91.000 TRP 405 1.040 -31.639 113.748 61.616 -99.200 -91.000 TRP6 405 1.020 -31.119 114.407 59.425 -99.200 -91.000 PHE 415 1.000 -32.534 110.976 65.286 -99.200 -91.000 PHE 416 1.000 -28.624 104.782 66.124 -99.200 -91.000 PHE 420 1.000 -22.866 109.915 62.716 -99.200 -91.000 TYR 431 0.840 -23.170 117.156 56.012 -99.200 -91.000 TRP 434 1.040 -17.066 106.177 61.627 -99.200 -91.000 TRP6 434 1.020 -18.962 105.102 62.516 -99.200 -91.000 TYR 436 0.840 -15.798 100.391 62.950 -99.200 -91.000 PHE 439 1.000 -23.287 102.846 62.897 -99.200 -91.000 HIS 452 0.900 -40.004 97.792 68.709 -99.200 -91.000 TYR 459 0.840 -31.958 100.696 64.657 -99.200 -91.000 HIS 467 0.900 -18.591 105.842 74.498 -99.200 -91.000 HIS 477 0.900 -30.216 113.808 72.901 -99.200 -91.000 PHE 481 1.000 -38.519 125.737 76.058 -99.200 -91.000 TYR 491 0.840 -47.508 126.308 65.836 -99.200 -91.000 HIS 499 0.900 -41.231 125.784 62.729 -99.200 -91.000 HIS 500 0.900 -47.071 120.452 59.329 -99.200 -91.000 PHE 501 1.000 -46.879 128.725 60.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dppG1 LYS 1 HA 0.02 -0.08 0.28 -0.75 4.32 3.79 1dppG1 LYS 1 HB2 0.03 0.12 0.18 -0.04 1.87 2.16 1dppG1 LYS 1 HB3 0.03 -0.01 -0.07 -0.04 1.79 1.70 1dppG1 LYS 1 HG2 0.02 -0.07 0.08 -0.04 1.46 1.44 1dppG1 LYS 1 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 1dppG1 LYS 1 HD2 0.02 0.39 -0.12 -0.04 1.69 1.94 1dppG1 LYS 1 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 1dppG1 LYS 1 HE2 0.01 0.00 0.08 -0.04 2.99 3.05 1dppG1 LYS 1 HE3 0.01 -0.12 -0.11 -0.04 2.99 2.72 1dppG1 THR 2 H 0.02 0.12 0.14 -0.55 8.28 8.01 1dppG1 THR 2 HA 0.03 0.27 1.07 -0.75 4.39 5.01 1dppG1 THR 2 HB 0.01 -0.03 0.09 -0.04 4.32 4.34 1dppG1 THR 2 HG23 0.01 -0.01 -0.19 -0.04 1.22 1.00 1dppG1 LEU 3 H -0.00 0.72 0.42 -0.55 8.37 8.96 1dppG1 LEU 3 HA -0.04 0.14 0.89 -0.75 4.35 4.58 1dppG1 LEU 3 HB2 -0.03 0.02 -0.07 -0.04 1.64 1.52 1dppG1 LEU 3 HB3 -0.11 0.02 0.08 -0.04 1.64 1.59 1dppG1 LEU 3 HG -0.13 -0.08 0.01 -0.04 1.64 1.39 1dppG1 LEU 3 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 1dppG1 LEU 3 HD23 -0.60 -0.02 -0.34 -0.04 0.89 -0.10 1dppG1 VAL 4 H -0.07 0.16 0.15 -0.55 8.24 7.93 1dppG1 VAL 4 HA -0.02 0.30 1.21 -0.75 4.13 4.87 1dppG1 VAL 4 HB -0.04 -0.01 0.13 -0.04 2.12 2.17 1dppG1 VAL 4 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1dppG1 VAL 4 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.72 1dppG1 TYR 5 H 0.03 0.76 0.42 -0.55 8.29 8.95 1dppG1 TYR 5 HA -0.22 0.16 0.88 -0.75 4.56 4.63 1dppG1 TYR 5 HB2 -0.62 -0.01 -0.06 -0.04 3.06 2.34 1dppG1 TYR 5 HB3 -0.46 0.01 0.11 -0.04 2.98 2.60 1dppG1 TYR 5 HD2 -0.95 -0.02 -0.20 -0.04 7.15 5.95 1dppG1 TYR 5 HE2 -0.46 -0.04 -0.22 -0.04 6.85 6.10 1dppG1 CYS 6 H -0.40 0.72 0.33 -0.55 8.50 8.61 1dppG1 CYS 6 HA -0.26 0.27 0.87 -0.75 4.58 4.71 1dppG1 CYS 6 HB2 -0.25 0.07 0.27 -0.04 2.97 3.01 1dppG1 CYS 6 HB3 -0.24 0.00 0.15 -0.04 2.97 2.85 1dppG1 SER 7 H -0.37 0.23 -0.03 -0.55 8.46 7.74 1dppG1 SER 7 HA -0.74 0.09 0.52 -0.75 4.49 3.60 1dppG1 SER 7 HB2 0.00 -0.07 0.01 -0.04 3.95 3.85 1dppG1 SER 7 HB3 -0.23 0.03 -0.04 -0.04 3.93 3.65 1dppG1 GLU 8 H -0.11 0.09 0.11 -0.55 8.60 8.14 1dppG1 GLU 8 HA -0.10 0.30 0.35 -0.75 4.29 4.09 1dppG1 GLU 8 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.17 1dppG1 GLU 8 HB3 0.07 0.06 0.07 -0.04 1.99 2.14 1dppG1 GLU 8 HG2 -0.10 -0.07 -0.33 -0.04 2.34 1.80 1dppG1 GLU 8 HG3 -0.04 0.18 -0.00 -0.04 2.34 2.43 1dppG1 GLY 9 H 0.02 0.20 -0.26 -0.55 8.43 7.85 1dppG1 GLY 9 HA2 0.02 0.13 0.34 -0.51 4.01 3.99 1dppG1 GLY 9 HA3 0.03 -0.03 0.26 -0.51 4.01 3.76 1dppG1 SER 10 H 0.13 0.08 0.09 -0.55 8.46 8.21 1dppG1 SER 10 HA 0.14 0.26 0.74 -0.75 4.49 4.87 1dppG1 SER 10 HB2 0.10 -0.04 0.01 -0.04 3.95 3.98 1dppG1 SER 10 HB3 0.17 0.04 0.06 -0.04 3.93 4.16 1dppG1 PRO 11 HA -0.09 -0.10 0.30 -0.51 4.44 4.04 1dppG1 PRO 11 HB2 -0.51 0.11 -0.01 -0.04 2.28 1.84 1dppG1 PRO 11 HB3 -0.11 0.12 0.05 -0.04 2.02 2.04 1dppG1 PRO 11 HG2 -0.52 0.01 0.00 -0.04 2.03 1.48 1dppG1 PRO 11 HG3 -0.35 0.12 0.00 -0.04 2.03 1.77 1dppG1 PRO 11 HD2 0.10 0.01 0.16 -0.04 3.68 3.91 1dppG1 PRO 11 HD3 0.10 0.22 0.12 -0.04 3.65 4.06 1dppG1 GLU 12 H -0.38 0.01 0.14 -0.55 8.60 7.83 1dppG1 GLU 12 HA -0.35 0.07 0.44 -0.75 4.29 3.70 1dppG1 GLU 12 HB2 -1.67 0.02 -0.01 -0.04 2.09 0.39 1dppG1 GLU 12 HB3 -0.85 0.07 0.08 -0.04 1.99 1.25 1dppG1 GLU 12 HG2 -0.39 -0.00 0.04 -0.04 2.34 1.95 1dppG1 GLU 12 HG3 -0.38 -0.11 0.12 -0.04 2.34 1.93 1dppG1 GLY 13 H -0.61 0.18 -0.16 -0.55 8.43 7.29 1dppG1 GLY 13 HA2 -0.28 0.12 0.22 -0.51 4.01 3.57 1dppG1 GLY 13 HA3 -0.07 0.09 0.40 -0.51 4.01 3.91 1dppG1 PHE 14 H 0.25 0.37 0.14 -0.55 8.34 8.55 1dppG1 PHE 14 HA 0.17 0.19 1.04 -0.75 4.62 5.26 1dppG1 PHE 14 HB2 0.13 0.17 -0.03 -0.04 3.15 3.38 1dppG1 PHE 14 HB3 0.18 -0.02 0.12 -0.04 3.06 3.30 1dppG1 PHE 14 HD2 0.05 0.07 -0.00 -0.04 7.28 7.36 1dppG1 PHE 14 HE2 -0.23 0.04 -0.05 -0.04 7.38 7.11 1dppG1 PHE 14 HZ -0.84 -0.06 -0.06 -0.04 7.32 6.32 1dppG1 ASN 15 H 0.34 0.11 -0.14 -0.55 8.53 8.30 1dppG1 ASN 15 HA 0.10 0.28 0.87 -0.75 4.76 5.26 1dppG1 ASN 15 HB2 0.13 0.12 0.03 -0.04 2.88 3.11 1dppG1 ASN 15 HB3 0.08 -0.03 0.16 -0.04 2.79 2.95 1dppG1 ASN 15 HD21 -0.01 0.06 -0.08 -0.04 7.03 6.96 1dppG1 ASN 15 HD22 0.01 0.04 -0.06 -0.04 7.74 7.68 1dppG1 PRO 16 HA 0.40 -0.03 0.20 -0.51 4.44 4.50 1dppG1 PRO 16 HB2 -0.05 0.10 -0.19 -0.04 2.28 2.10 1dppG1 PRO 16 HB3 0.13 -0.15 0.03 -0.04 2.02 1.99 1dppG1 PRO 16 HG2 -0.20 0.11 -0.00 -0.04 2.03 1.90 1dppG1 PRO 16 HG3 -0.26 0.06 0.01 -0.04 2.03 1.80 1dppG1 PRO 16 HD2 -0.33 0.16 0.13 -0.04 3.68 3.59 1dppG1 PRO 16 HD3 0.04 0.16 -0.07 -0.04 3.65 3.74 1dppG1 GLN 17 H -0.02 0.08 -0.51 -0.55 8.47 7.48 1dppG1 GLN 17 HA 0.16 0.03 0.42 -0.75 4.36 4.22 1dppG1 GLN 17 HB2 0.05 -0.02 -0.02 -0.04 2.15 2.12 1dppG1 GLN 17 HB3 0.20 0.00 0.01 -0.04 2.02 2.19 1dppG1 GLN 17 HG2 -0.07 0.26 0.11 -0.04 2.40 2.65 1dppG1 GLN 17 HG3 -0.11 -0.11 0.01 -0.04 2.39 2.15 1dppG1 GLN 17 HE21 -0.36 0.05 0.10 -0.04 6.97 6.72 1dppG1 GLN 17 HE22 -0.31 0.13 0.05 -0.04 7.69 7.52 1dppG1 LEU 18 H -0.17 0.33 -0.17 -0.55 8.37 7.82 1dppG1 LEU 18 HA -0.37 0.27 0.52 -0.75 4.35 4.02 1dppG1 LEU 18 HB2 -1.23 -0.02 0.02 -0.04 1.64 0.37 1dppG1 LEU 18 HB3 -0.83 0.02 0.11 -0.04 1.64 0.90 1dppG1 LEU 18 HG -0.20 -0.09 -0.01 -0.04 1.64 1.31 1dppG1 LEU 18 HD13 -0.15 0.01 0.01 -0.04 0.93 0.77 1dppG1 LEU 18 HD23 -0.47 0.01 -0.18 -0.04 0.89 0.21 1dppG1 PHE 19 H 0.01 0.24 -0.32 -0.55 8.34 7.72 1dppG1 PHE 19 HA -0.01 0.27 0.98 -0.75 4.62 5.11 1dppG1 PHE 19 HB2 -0.04 0.00 -0.07 -0.04 3.15 3.01 1dppG1 PHE 19 HB3 -0.12 -0.26 0.14 -0.04 3.06 2.78 1dppG1 PHE 19 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.04 1dppG1 PHE 19 HE2 -0.04 -0.05 -0.14 -0.04 7.38 7.11 1dppG1 PHE 19 HZ -0.03 0.07 -0.11 -0.04 7.32 7.20 1dppG1 THR 20 H 0.09 -0.06 0.20 -0.55 8.28 7.96 1dppG1 THR 20 HA 0.31 0.26 0.90 -0.75 4.39 5.11 1dppG1 THR 20 HB 0.16 0.01 0.05 -0.04 4.32 4.50 1dppG1 THR 20 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1dppG1 SER 21 H -0.14 -0.06 0.16 -0.55 8.46 7.88 1dppG1 SER 21 HA 0.05 0.25 0.62 -0.75 4.49 4.65 1dppG1 SER 21 HB2 0.44 0.04 0.11 -0.04 3.95 4.51 1dppG1 SER 21 HB3 -0.24 0.09 0.13 -0.04 3.93 3.88 1dppG1 GLY 22 H 0.14 0.22 0.19 -0.55 8.43 8.43 1dppG1 GLY 22 HA2 0.12 0.12 0.38 -0.51 4.01 4.11 1dppG1 GLY 22 HA3 0.15 0.18 0.32 -0.51 4.01 4.15 1dppG1 THR 23 H 0.26 0.06 -0.16 -0.55 8.28 7.90 1dppG1 THR 23 HA 0.22 0.11 0.20 -0.75 4.39 4.17 1dppG1 THR 23 HB 0.33 -0.08 -0.09 -0.04 4.32 4.44 1dppG1 THR 23 HG23 0.21 0.00 -0.42 -0.04 1.22 0.97 1dppG1 THR 24 H 0.01 0.06 -0.38 -0.55 8.28 7.42 1dppG1 THR 24 HA -0.03 0.10 0.46 -0.75 4.39 4.18 1dppG1 THR 24 HB -0.29 -0.40 0.19 -0.04 4.32 3.78 1dppG1 THR 24 HG23 -0.22 0.09 0.06 -0.04 1.22 1.11 1dppG1 TYR 25 H -0.01 0.41 -0.10 -0.55 8.29 8.03 1dppG1 TYR 25 HA 0.10 -0.12 0.32 -0.75 4.56 4.11 1dppG1 TYR 25 HB2 0.08 0.08 0.15 -0.04 3.06 3.33 1dppG1 TYR 25 HB3 0.05 -0.02 -0.00 -0.04 2.98 2.96 1dppG1 TYR 25 HD2 0.06 -0.06 -0.10 -0.04 7.15 7.01 1dppG1 TYR 25 HE2 0.10 0.09 -0.07 -0.04 6.85 6.92 1dppG1 ASP 26 H 0.25 0.70 -0.17 -0.55 8.40 8.63 1dppG1 ASP 26 HA 0.13 -0.04 0.35 -0.75 4.63 4.31 1dppG1 ASP 26 HB2 0.30 0.14 0.03 -0.04 2.71 3.13 1dppG1 ASP 26 HB3 0.31 0.02 -0.04 -0.04 2.70 2.95 1dppG1 ALA 27 H 0.24 0.34 -0.44 -0.55 8.40 7.99 1dppG1 ALA 27 HA 0.03 0.17 0.84 -0.75 4.34 4.63 1dppG1 ALA 27 HB3 0.21 -0.02 0.06 -0.04 1.41 1.61 1dppG1 SER 28 H 0.21 0.22 -0.12 -0.55 8.46 8.23 1dppG1 SER 28 HA 0.40 0.24 1.01 -0.75 4.49 5.39 1dppG1 SER 28 HB2 0.40 0.07 -0.10 -0.04 3.95 4.28 1dppG1 SER 28 HB3 0.18 0.10 -0.03 -0.04 3.93 4.13 1dppG1 SER 29 H 0.27 0.04 0.11 -0.55 8.46 8.33 1dppG1 SER 29 HA 0.39 0.02 0.31 -0.75 4.49 4.47 1dppG1 SER 29 HB2 -0.06 0.06 -0.02 -0.04 3.95 3.89 1dppG1 SER 29 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 1dppG1 VAL 30 H 0.09 0.38 -0.04 -0.55 8.24 8.12 1dppG1 VAL 30 HA 0.04 0.02 0.26 -0.75 4.13 3.70 1dppG1 VAL 30 HB -0.01 0.18 0.05 -0.04 2.12 2.29 1dppG1 VAL 30 HG13 -0.24 -0.02 -0.16 -0.04 0.97 0.51 1dppG1 VAL 30 HG23 -0.08 -0.04 -0.11 -0.04 0.95 0.68 1dppG1 PRO 31 HA 0.09 0.08 0.69 -0.51 4.44 4.80 1dppG1 PRO 31 HB2 -0.51 0.02 -0.20 -0.04 2.28 1.55 1dppG1 PRO 31 HB3 -0.42 -0.05 -0.02 -0.04 2.02 1.50 1dppG1 PRO 31 HG2 -0.32 0.11 -0.26 -0.04 2.03 1.52 1dppG1 PRO 31 HG3 -0.22 0.20 0.03 -0.04 2.03 2.00 1dppG1 PRO 31 HD2 0.07 0.15 -0.77 -0.04 3.68 3.09 1dppG1 PRO 31 HD3 0.04 0.09 -0.20 -0.04 3.65 3.53 1dppG1 LEU 32 H 0.06 0.53 -0.15 -0.55 8.37 8.26 1dppG1 LEU 32 HA 0.04 0.38 0.77 -0.75 4.35 4.79 1dppG1 LEU 32 HB2 -0.31 0.06 -0.03 -0.04 1.64 1.31 1dppG1 LEU 32 HB3 -0.25 -0.14 0.01 -0.04 1.64 1.22 1dppG1 LEU 32 HG 0.05 0.13 -0.06 -0.04 1.64 1.72 1dppG1 LEU 32 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 1dppG1 LEU 32 HD23 0.08 -0.02 -0.36 -0.04 0.89 0.55 1dppG1 TYR 33 H 0.17 0.58 0.11 -0.55 8.29 8.60 1dppG1 TYR 33 HA 0.05 -0.02 1.23 -0.75 4.56 5.07 1dppG1 TYR 33 HB2 0.04 0.05 0.06 -0.04 3.06 3.16 1dppG1 TYR 33 HB3 0.03 -0.09 0.20 -0.04 2.98 3.09 1dppG1 TYR 33 HD2 0.13 0.06 -0.10 -0.04 7.15 7.20 1dppG1 TYR 33 HE2 0.18 0.08 -0.04 -0.04 6.85 7.03 1dppG1 ASN 34 H 0.19 0.21 0.28 -0.55 8.53 8.67 1dppG1 ASN 34 HA 0.13 0.22 0.69 -0.75 4.76 5.04 1dppG1 ASN 34 HB2 0.07 -0.10 -0.05 -0.04 2.88 2.76 1dppG1 ASN 34 HB3 0.10 0.03 0.02 -0.04 2.79 2.90 1dppG1 ASN 34 HD21 0.52 0.02 -0.04 -0.04 7.03 7.50 1dppG1 ASN 34 HD22 0.36 -0.05 0.06 -0.04 7.74 8.07 1dppG1 ARG 35 H -0.01 0.25 0.14 -0.55 8.46 8.29 1dppG1 ARG 35 HA -0.12 0.21 0.95 -0.75 4.34 4.63 1dppG1 ARG 35 HB2 -0.19 0.28 0.13 -0.04 1.90 2.08 1dppG1 ARG 35 HB3 -0.25 0.22 0.22 -0.04 1.80 1.95 1dppG1 ARG 35 HG2 -0.25 0.19 -0.46 -0.04 1.67 1.11 1dppG1 ARG 35 HG3 -0.17 -0.05 -0.55 -0.04 1.67 0.85 1dppG1 ARG 35 HD2 -0.06 -0.11 -0.09 -0.04 3.22 2.92 1dppG1 ARG 35 HD3 -0.11 0.20 -0.21 -0.04 3.22 3.06 1dppG1 LEU 36 H -0.20 0.31 0.17 -0.55 8.37 8.10 1dppG1 LEU 36 HA -0.18 -0.08 0.36 -0.75 4.35 3.69 1dppG1 LEU 36 HB2 -0.59 0.08 0.10 -0.04 1.64 1.19 1dppG1 LEU 36 HB3 -0.54 -0.05 -0.01 -0.04 1.64 1.01 1dppG1 LEU 36 HG -0.11 0.09 0.09 -0.04 1.64 1.67 1dppG1 LEU 36 HD13 -0.34 0.00 -0.03 -0.04 0.93 0.52 1dppG1 LEU 36 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.67 1dppG1 VAL 37 H -0.36 0.27 -0.20 -0.55 8.24 7.39 1dppG1 VAL 37 HA -0.20 0.10 0.84 -0.75 4.13 4.12 1dppG1 VAL 37 HB -0.68 -0.08 -0.22 -0.04 2.12 1.10 1dppG1 VAL 37 HG13 -0.52 0.00 -0.24 -0.04 0.97 0.17 1dppG1 VAL 37 HG23 -0.45 0.02 -0.13 -0.04 0.95 0.35 1dppG1 GLU 38 H -0.14 0.77 0.25 -0.55 8.60 8.93 1dppG1 GLU 38 HA -0.26 0.20 0.82 -0.75 4.29 4.29 1dppG1 GLU 38 HB2 0.04 0.08 -0.14 -0.04 2.09 2.02 1dppG1 GLU 38 HB3 0.02 -0.03 0.09 -0.04 1.99 2.03 1dppG1 GLU 38 HG2 0.00 -0.10 -0.55 -0.04 2.34 1.66 1dppG1 GLU 38 HG3 0.17 0.05 -0.08 -0.04 2.34 2.44 1dppG1 PHE 39 H 0.04 0.19 0.11 -0.55 8.34 8.13 1dppG1 PHE 39 HA 0.01 0.36 0.80 -0.75 4.62 5.03 1dppG1 PHE 39 HB2 -0.01 -0.06 -0.00 -0.04 3.15 3.04 1dppG1 PHE 39 HB3 -0.00 0.15 -0.16 -0.04 3.06 3.01 1dppG1 PHE 39 HD2 -0.00 -0.01 -0.38 -0.04 7.28 6.85 1dppG1 PHE 39 HE2 -0.01 0.05 -0.17 -0.04 7.38 7.20 1dppG1 PHE 39 HZ -0.00 -0.09 -0.05 -0.04 7.32 7.14 1dppG1 LYS 40 H 0.16 0.42 0.11 -0.55 8.42 8.55 1dppG1 LYS 40 HA 0.03 0.05 0.40 -0.75 4.32 4.04 1dppG1 LYS 40 HB2 0.07 0.05 0.06 -0.04 1.87 2.01 1dppG1 LYS 40 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.71 1dppG1 LYS 40 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 1dppG1 LYS 40 HG3 0.03 0.02 -0.00 -0.04 1.46 1.46 1dppG1 LYS 40 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 1dppG1 LYS 40 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.61 1dppG1 LYS 40 HE2 0.01 -0.05 -0.10 -0.04 2.99 2.80 1dppG1 LYS 40 HE3 -0.00 0.08 -0.07 -0.04 2.99 2.96 1dppG1 ILE 41 H -0.09 0.12 0.17 -0.55 8.25 7.90 1dppG1 ILE 41 HA -0.20 -0.02 0.33 -0.75 4.18 3.54 1dppG1 ILE 41 HB -0.16 0.02 0.11 -0.04 1.89 1.82 1dppG1 ILE 41 HG12 -0.90 -0.01 0.07 -0.04 1.49 0.60 1dppG1 ILE 41 HG13 -0.25 0.03 0.16 -0.04 1.21 1.11 1dppG1 ILE 41 HG23 -0.26 -0.01 -0.13 -0.04 0.93 0.49 1dppG1 ILE 41 HD13 -0.23 0.01 0.03 -0.04 0.88 0.65 1dppG1 GLY 42 H -0.08 0.06 0.14 -0.55 8.43 7.99 1dppG1 GLY 42 HA2 -0.07 0.06 0.31 -0.51 4.01 3.80 1dppG1 GLY 42 HA3 -0.06 0.14 0.53 -0.51 4.01 4.11 1dppG1 THR 43 H -0.03 0.63 -0.12 -0.55 8.28 8.21 1dppG1 THR 43 HA -0.02 0.20 0.87 -0.75 4.39 4.69 1dppG1 THR 43 HB 0.02 -0.10 0.10 -0.04 4.32 4.31 1dppG1 THR 43 HG23 0.00 0.06 -0.26 -0.04 1.22 0.99 1dppG1 THR 44 H 0.01 0.17 0.04 -0.55 8.28 7.95 1dppG1 THR 44 HA -0.36 0.21 0.71 -0.75 4.39 4.20 1dppG1 THR 44 HB -0.07 0.06 0.04 -0.04 4.32 4.31 1dppG1 THR 44 HG23 -0.16 -0.01 -0.26 -0.04 1.22 0.76 1dppG1 GLU 45 H 0.14 0.13 -0.21 -0.55 8.60 8.11 1dppG1 GLU 45 HA 0.18 0.13 0.78 -0.75 4.29 4.63 1dppG1 GLU 45 HB2 0.09 -0.05 0.02 -0.04 2.09 2.11 1dppG1 GLU 45 HB3 0.11 -0.04 0.09 -0.04 1.99 2.10 1dppG1 GLU 45 HG2 0.12 0.21 -0.17 -0.04 2.34 2.46 1dppG1 GLU 45 HG3 0.10 -0.02 0.04 -0.04 2.34 2.42 1dppG1 VAL 46 H 0.17 0.08 0.14 -0.55 8.24 8.08 1dppG1 VAL 46 HA -0.05 0.39 0.66 -0.75 4.13 4.37 1dppG1 VAL 46 HB -0.14 0.01 -0.07 -0.04 2.12 1.89 1dppG1 VAL 46 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.66 1dppG1 VAL 46 HG23 0.19 -0.02 -0.03 -0.04 0.95 1.04 1dppG1 ILE 47 H -0.00 0.70 0.35 -0.55 8.25 8.75 1dppG1 ILE 47 HA 0.20 0.12 0.74 -0.75 4.18 4.49 1dppG1 ILE 47 HB 0.08 -0.05 -0.19 -0.04 1.89 1.69 1dppG1 ILE 47 HG12 0.10 0.03 -0.37 -0.04 1.49 1.22 1dppG1 ILE 47 HG13 0.08 -0.05 -0.13 -0.04 1.21 1.06 1dppG1 ILE 47 HG23 0.12 0.07 -0.10 -0.04 0.93 0.99 1dppG1 ILE 47 HD13 0.10 0.06 -0.05 -0.04 0.88 0.95 1dppG1 PRO 48 HA 0.38 -0.05 0.51 -0.51 4.44 4.77 1dppG1 PRO 48 HB2 0.20 0.12 0.11 -0.04 2.28 2.67 1dppG1 PRO 48 HB3 0.43 0.05 0.12 -0.04 2.02 2.58 1dppG1 PRO 48 HG2 0.17 0.00 0.13 -0.04 2.03 2.30 1dppG1 PRO 48 HG3 0.12 0.04 0.15 -0.04 2.03 2.30 1dppG1 PRO 48 HD2 0.19 0.05 0.24 -0.04 3.68 4.12 1dppG1 PRO 48 HD3 0.33 0.09 0.14 -0.04 3.65 4.17 1dppG1 GLY 49 H 0.03 0.32 0.32 -0.55 8.43 8.56 1dppG1 GLY 49 HA2 0.20 0.15 0.79 -0.51 4.01 4.64 1dppG1 GLY 49 HA3 -0.00 0.03 0.22 -0.51 4.01 3.75 1dppG1 LEU 50 H -0.18 0.57 0.15 -0.55 8.37 8.36 1dppG1 LEU 50 HA -0.71 0.08 0.33 -0.75 4.35 3.29 1dppG1 LEU 50 HB2 -0.19 0.07 -0.24 -0.04 1.64 1.24 1dppG1 LEU 50 HB3 -0.19 -0.10 -0.12 -0.04 1.64 1.19 1dppG1 LEU 50 HG -0.41 -0.02 -0.00 -0.04 1.64 1.16 1dppG1 LEU 50 HD13 -0.51 0.03 -0.13 -0.04 0.93 0.29 1dppG1 LEU 50 HD23 -0.19 -0.02 -0.14 -0.04 0.89 0.50 1dppG1 ALA 51 H -0.09 0.66 -0.08 -0.55 8.40 8.35 1dppG1 ALA 51 HA 0.08 0.04 0.69 -0.75 4.34 4.39 1dppG1 ALA 51 HB3 0.23 -0.02 -0.06 -0.04 1.41 1.51 1dppG1 GLU 52 H 0.10 0.50 0.30 -0.55 8.60 8.96 1dppG1 GLU 52 HA 0.07 0.12 0.46 -0.75 4.29 4.19 1dppG1 GLU 52 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 1dppG1 GLU 52 HB3 0.07 -0.01 0.07 -0.04 1.99 2.08 1dppG1 GLU 52 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.22 1dppG1 GLU 52 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 1dppG1 LYS 53 H 0.27 0.29 0.15 -0.55 8.42 8.58 1dppG1 LYS 53 HA -0.19 0.15 0.51 -0.75 4.32 4.03 1dppG1 LYS 53 HB2 -0.23 -0.02 0.10 -0.04 1.87 1.68 1dppG1 LYS 53 HB3 -0.14 0.16 -0.04 -0.04 1.79 1.73 1dppG1 LYS 53 HG2 -0.02 -0.03 -0.13 -0.04 1.46 1.24 1dppG1 LYS 53 HG3 0.04 -0.05 -0.16 -0.04 1.46 1.24 1dppG1 LYS 53 HD2 -0.17 -0.00 -0.07 -0.04 1.69 1.40 1dppG1 LYS 53 HD3 -0.14 0.04 -0.06 -0.04 1.68 1.49 1dppG1 LYS 53 HE2 -0.19 0.01 -0.05 -0.04 2.99 2.72 1dppG1 LYS 53 HE3 -0.52 -0.04 -0.07 -0.04 2.99 2.32 1dppG1 TRP 54 H -0.66 0.31 0.22 -0.55 7.97 7.28 1dppG1 TRP 54 HA -0.03 0.24 0.99 -0.75 4.62 5.06 1dppG1 TRP 54 HB2 -0.65 0.03 0.01 -0.04 3.23 2.58 1dppG1 TRP 54 HB3 -0.06 -0.05 -0.21 -0.04 3.23 2.87 1dppG1 TRP 54 HD1 -0.04 -0.02 -0.32 -0.04 7.22 6.79 1dppG1 TRP 54 HE1 0.07 -0.00 -0.08 -0.04 10.20 10.15 1dppG1 TRP 54 HE3 0.19 -0.06 -0.44 -0.04 7.59 7.24 1dppG1 TRP 54 HZ2 0.06 0.02 -0.11 -0.04 7.44 7.36 1dppG1 TRP 54 HZ3 0.07 0.15 -0.13 -0.04 7.13 7.17 1dppG1 TRP 54 HH2 0.05 0.04 -0.24 -0.04 7.19 6.99 1dppG1 GLU 55 H -0.02 0.53 0.41 -0.55 8.60 8.97 1dppG1 GLU 55 HA -0.04 0.19 0.95 -0.75 4.29 4.64 1dppG1 GLU 55 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1dppG1 GLU 55 HB3 -0.03 0.03 -0.00 -0.04 1.99 1.95 1dppG1 GLU 55 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 1dppG1 GLU 55 HG3 -0.04 0.13 -0.16 -0.04 2.34 2.23 1dppG1 VAL 56 H -0.05 0.25 0.19 -0.55 8.24 8.08 1dppG1 VAL 56 HA -0.35 0.27 1.10 -0.75 4.13 4.40 1dppG1 VAL 56 HB -0.10 0.01 0.11 -0.04 2.12 2.10 1dppG1 VAL 56 HG13 -0.53 0.05 -0.06 -0.04 0.97 0.39 1dppG1 VAL 56 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.67 1dppG1 SER 57 H -0.20 0.45 0.26 -0.55 8.46 8.43 1dppG1 SER 57 HA -0.06 0.12 0.49 -0.75 4.49 4.28 1dppG1 SER 57 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.98 1dppG1 SER 57 HB3 -0.06 0.15 0.16 -0.04 3.93 4.15 1dppG1 GLU 58 H -0.03 0.15 0.20 -0.55 8.60 8.37 1dppG1 GLU 58 HA -0.03 0.17 0.45 -0.75 4.29 4.12 1dppG1 GLU 58 HB2 -0.02 -0.05 0.19 -0.04 2.09 2.18 1dppG1 GLU 58 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 1dppG1 GLU 58 HG2 -0.02 0.02 0.08 -0.04 2.34 2.38 1dppG1 GLU 58 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1dppG1 ASP 59 H -0.03 0.01 -0.12 -0.55 8.40 7.72 1dppG1 ASP 59 HA -0.01 0.17 0.48 -0.75 4.63 4.52 1dppG1 ASP 59 HB2 -0.01 0.10 0.06 -0.04 2.71 2.82 1dppG1 ASP 59 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1dppG1 GLY 60 H -0.05 0.21 -0.76 -0.55 8.43 7.28 1dppG1 GLY 60 HA2 -0.11 0.07 0.20 -0.51 4.01 3.66 1dppG1 GLY 60 HA3 -0.00 0.13 0.36 -0.51 4.01 3.99 1dppG1 LYS 61 H -0.03 -0.08 -0.35 -0.55 8.42 7.41 1dppG1 LYS 61 HA 0.05 0.28 0.75 -0.75 4.32 4.65 1dppG1 LYS 61 HB2 0.00 -0.11 -0.10 -0.04 1.87 1.62 1dppG1 LYS 61 HB3 0.01 0.20 0.04 -0.04 1.79 2.00 1dppG1 LYS 61 HG2 0.00 -0.02 -0.49 -0.04 1.46 0.92 1dppG1 LYS 61 HG3 0.01 0.09 -0.52 -0.04 1.46 1.00 1dppG1 LYS 61 HD2 0.00 0.03 -0.12 -0.04 1.69 1.56 1dppG1 LYS 61 HD3 -0.00 -0.10 -0.11 -0.04 1.68 1.42 1dppG1 LYS 61 HE2 0.00 -0.06 -0.08 -0.04 2.99 2.80 1dppG1 LYS 61 HE3 -0.00 0.16 -0.25 -0.04 2.99 2.86 1dppG1 THR 62 H -0.09 -0.03 -0.06 -0.55 8.28 7.55 1dppG1 THR 62 HA 0.11 0.48 1.24 -0.75 4.39 5.46 1dppG1 THR 62 HB -0.03 -0.16 0.14 -0.04 4.32 4.22 1dppG1 THR 62 HG23 0.03 0.02 -0.18 -0.04 1.22 1.05 1dppG1 TYR 63 H 0.39 0.62 0.32 -0.55 8.29 9.07 1dppG1 TYR 63 HA -0.02 0.26 1.04 -0.75 4.56 5.08 1dppG1 TYR 63 HB2 0.39 -0.04 0.15 -0.04 3.06 3.52 1dppG1 TYR 63 HB3 -0.10 0.02 -0.02 -0.04 2.98 2.84 1dppG1 TYR 63 HD2 0.05 0.01 -0.16 -0.04 7.15 7.01 1dppG1 TYR 63 HE2 0.05 0.07 -0.08 -0.04 6.85 6.85 1dppG1 THR 64 H -0.15 0.69 0.37 -0.55 8.28 8.64 1dppG1 THR 64 HA -0.01 0.24 1.12 -0.75 4.39 4.99 1dppG1 THR 64 HB -0.10 -0.09 0.16 -0.04 4.32 4.25 1dppG1 THR 64 HG23 -0.14 0.01 -0.09 -0.04 1.22 0.95 1dppG1 PHE 65 H 0.14 0.72 0.35 -0.55 8.34 8.99 1dppG1 PHE 65 HA 0.18 0.24 1.13 -0.75 4.62 5.42 1dppG1 PHE 65 HB2 0.11 -0.06 0.08 -0.04 3.15 3.23 1dppG1 PHE 65 HB3 0.11 0.02 -0.07 -0.04 3.06 3.08 1dppG1 PHE 65 HD2 0.25 0.04 -0.18 -0.04 7.28 7.35 1dppG1 PHE 65 HE2 -0.32 0.02 -0.16 -0.04 7.38 6.88 1dppG1 PHE 65 HZ -0.27 0.01 -0.14 -0.04 7.32 6.88 1dppG1 HIS 66 H 0.31 0.74 0.35 -0.55 8.41 9.27 1dppG1 HIS 66 HA 0.10 0.22 1.08 -0.75 4.63 5.28 1dppG1 HIS 66 HB2 0.08 -0.08 0.26 -0.04 3.26 3.49 1dppG1 HIS 66 HB3 0.05 0.07 0.10 -0.04 3.20 3.38 1dppG1 HIS 66 HD2 0.03 0.05 -0.30 -0.04 6.97 6.70 1dppG1 HIS 66 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.59 1dppG1 LEU 67 H 0.11 0.33 0.14 -0.55 8.37 8.41 1dppG1 LEU 67 HA 0.03 0.11 0.62 -0.75 4.35 4.36 1dppG1 LEU 67 HB2 0.04 -0.05 0.08 -0.04 1.64 1.67 1dppG1 LEU 67 HB3 -0.01 0.12 0.03 -0.04 1.64 1.74 1dppG1 LEU 67 HG 0.07 -0.03 -0.18 -0.04 1.64 1.46 1dppG1 LEU 67 HD13 0.06 -0.02 -0.23 -0.04 0.93 0.70 1dppG1 LEU 67 HD23 0.05 -0.01 -0.18 -0.04 0.89 0.71 1dppG1 ARG 68 H -0.11 0.57 0.38 -0.55 8.46 8.74 1dppG1 ARG 68 HA -0.02 0.05 0.70 -0.75 4.34 4.32 1dppG1 ARG 68 HB2 -0.07 0.00 0.12 -0.04 1.90 1.90 1dppG1 ARG 68 HB3 -0.11 -0.01 0.08 -0.04 1.80 1.72 1dppG1 ARG 68 HG2 -0.43 0.09 0.08 -0.04 1.67 1.37 1dppG1 ARG 68 HG3 -0.26 -0.04 -0.31 -0.04 1.67 1.02 1dppG1 ARG 68 HD2 -0.66 -0.04 -0.12 -0.04 3.22 2.35 1dppG1 ARG 68 HD3 -0.11 0.01 -0.06 -0.04 3.22 3.02 1dppG1 LYS 69 H -0.02 0.11 0.17 -0.55 8.42 8.12 1dppG1 LYS 69 HA -0.02 0.17 0.87 -0.75 4.32 4.59 1dppG1 LYS 69 HB2 0.00 0.02 0.08 -0.04 1.87 1.94 1dppG1 LYS 69 HB3 0.01 -0.05 0.09 -0.04 1.79 1.81 1dppG1 LYS 69 HG2 0.02 0.03 -0.05 -0.04 1.46 1.41 1dppG1 LYS 69 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 1dppG1 LYS 69 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1dppG1 LYS 69 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1dppG1 LYS 69 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 1dppG1 LYS 69 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 1dppG1 GLY 70 H 0.01 0.09 0.17 -0.55 8.43 8.15 1dppG1 GLY 70 HA2 0.03 -0.01 0.30 -0.51 4.01 3.81 1dppG1 GLY 70 HA3 0.02 0.14 0.50 -0.51 4.01 4.16 1dppG1 VAL 71 H -0.03 0.01 -0.04 -0.55 8.24 7.63 1dppG1 VAL 71 HA 0.03 0.24 0.78 -0.75 4.13 4.42 1dppG1 VAL 71 HB -0.20 -0.17 0.18 -0.04 2.12 1.88 1dppG1 VAL 71 HG13 -0.37 0.01 -0.11 -0.04 0.97 0.45 1dppG1 VAL 71 HG23 -0.38 0.03 -0.18 -0.04 0.95 0.38 1dppG1 LYS 72 H 0.13 0.36 0.16 -0.55 8.42 8.52 1dppG1 LYS 72 HA 0.15 0.01 0.76 -0.75 4.32 4.48 1dppG1 LYS 72 HB2 0.24 0.25 0.07 -0.04 1.87 2.39 1dppG1 LYS 72 HB3 0.32 0.06 0.02 -0.04 1.79 2.15 1dppG1 LYS 72 HG2 0.12 -0.08 -0.09 -0.04 1.46 1.37 1dppG1 LYS 72 HG3 0.08 0.03 -0.13 -0.04 1.46 1.40 1dppG1 LYS 72 HD2 -0.01 0.13 0.05 -0.04 1.69 1.82 1dppG1 LYS 72 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 1dppG1 LYS 72 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1dppG1 LYS 72 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1dppG1 TRP 73 H 0.42 0.10 0.16 -0.55 7.97 8.11 1dppG1 TRP 73 HA -0.07 0.22 0.72 -0.75 4.62 4.73 1dppG1 TRP 73 HB2 0.12 -0.02 0.09 -0.04 3.23 3.37 1dppG1 TRP 73 HB3 0.04 0.05 0.02 -0.04 3.23 3.29 1dppG1 TRP 73 HD1 0.09 0.14 -0.02 -0.04 7.22 7.40 1dppG1 TRP 73 HE1 0.06 -0.07 -0.25 -0.04 10.20 9.89 1dppG1 TRP 73 HE3 -0.11 0.13 -0.33 -0.04 7.59 7.23 1dppG1 TRP 73 HZ2 0.05 -0.12 -0.08 -0.04 7.44 7.25 1dppG1 TRP 73 HZ3 0.08 0.15 0.04 -0.04 7.13 7.36 1dppG1 TRP 73 HH2 0.07 0.08 -0.66 -0.04 7.19 6.65 1dppG1 HIS 74 H -0.16 0.37 0.25 -0.55 8.41 8.33 1dppG1 HIS 74 HA -0.28 0.06 0.43 -0.75 4.63 4.09 1dppG1 HIS 74 HB2 -0.09 -0.14 0.13 -0.04 3.26 3.12 1dppG1 HIS 74 HB3 -0.15 0.05 0.15 -0.04 3.20 3.21 1dppG1 HIS 74 HD2 -2.33 -0.09 -0.16 -0.04 6.97 4.35 1dppG1 HIS 74 HE1 -0.23 0.04 0.17 -0.04 7.75 7.69 1dppG1 ASP 75 H 0.14 0.20 0.23 -0.55 8.40 8.42 1dppG1 ASP 75 HA 0.12 0.18 0.99 -0.75 4.63 5.16 1dppG1 ASP 75 HB2 0.04 0.07 0.15 -0.04 2.71 2.94 1dppG1 ASP 75 HB3 0.11 -0.01 0.06 -0.04 2.70 2.82 1dppG1 ASN 76 H 0.09 0.78 0.37 -0.55 8.53 9.23 1dppG1 ASN 76 HA 0.02 0.22 0.83 -0.75 4.76 5.08 1dppG1 ASN 76 HB2 -0.07 0.11 -0.10 -0.04 2.88 2.78 1dppG1 ASN 76 HB3 0.05 -0.11 0.03 -0.04 2.79 2.72 1dppG1 ASN 76 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 1dppG1 ASN 76 HD22 -0.06 0.11 -0.10 -0.04 7.74 7.65 1dppG1 LYS 77 H 0.03 0.20 0.17 -0.55 8.42 8.26 1dppG1 LYS 77 HA 0.03 0.11 0.44 -0.75 4.32 4.14 1dppG1 LYS 77 HB2 0.04 -0.04 0.12 -0.04 1.87 1.94 1dppG1 LYS 77 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 1dppG1 LYS 77 HG2 0.02 0.03 0.07 -0.04 1.46 1.53 1dppG1 LYS 77 HG3 0.02 0.02 0.13 -0.04 1.46 1.59 1dppG1 LYS 77 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1dppG1 LYS 77 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 1dppG1 LYS 77 HE2 0.01 -0.01 0.04 -0.04 2.99 2.98 1dppG1 LYS 77 HE3 0.00 0.08 0.07 -0.04 2.99 3.11 1dppG1 GLU 78 H 0.08 0.04 -0.18 -0.55 8.60 7.99 1dppG1 GLU 78 HA 0.09 0.20 0.67 -0.75 4.29 4.50 1dppG1 GLU 78 HB2 0.17 0.00 -0.02 -0.04 2.09 2.21 1dppG1 GLU 78 HB3 0.14 0.01 0.11 -0.04 1.99 2.21 1dppG1 GLU 78 HG2 0.07 0.05 -0.06 -0.04 2.34 2.35 1dppG1 GLU 78 HG3 0.08 -0.07 -0.03 -0.04 2.34 2.28 1dppG1 PHE 79 H 0.12 0.39 -0.49 -0.55 8.34 7.81 1dppG1 PHE 79 HA 0.02 0.10 0.65 -0.75 4.62 4.64 1dppG1 PHE 79 HB2 0.12 0.11 -0.32 -0.04 3.15 3.03 1dppG1 PHE 79 HB3 -0.21 -0.06 -0.13 -0.04 3.06 2.62 1dppG1 PHE 79 HD2 -0.06 0.05 -0.13 -0.04 7.28 7.10 1dppG1 PHE 79 HE2 -0.07 0.04 -0.17 -0.04 7.38 7.14 1dppG1 PHE 79 HZ -0.13 -0.16 -0.10 -0.04 7.32 6.88 1dppG1 LYS 80 H -0.70 0.22 0.08 -0.55 8.42 7.46 1dppG1 LYS 80 HA -0.27 0.21 0.90 -0.75 4.32 4.41 1dppG1 LYS 80 HB2 -0.18 -0.06 0.06 -0.04 1.87 1.64 1dppG1 LYS 80 HB3 -0.13 0.08 0.02 -0.04 1.79 1.72 1dppG1 LYS 80 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 1dppG1 LYS 80 HG3 -0.07 0.04 -0.48 -0.04 1.46 0.91 1dppG1 LYS 80 HD2 -0.04 -0.04 -0.07 -0.04 1.69 1.49 1dppG1 LYS 80 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1dppG1 LYS 80 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1dppG1 LYS 80 HE3 -0.00 0.09 -0.08 -0.04 2.99 2.96 1dppG1 PRO 81 HA -0.24 -0.11 0.56 -0.51 4.44 4.13 1dppG1 PRO 81 HB2 0.19 0.14 0.03 -0.04 2.28 2.60 1dppG1 PRO 81 HB3 0.23 -0.05 0.10 -0.04 2.02 2.25 1dppG1 PRO 81 HG2 0.10 0.01 0.06 -0.04 2.03 2.16 1dppG1 PRO 81 HG3 0.26 0.25 -0.03 -0.04 2.03 2.47 1dppG1 PRO 81 HD2 -0.05 0.08 0.21 -0.04 3.68 3.88 1dppG1 PRO 81 HD3 0.03 0.29 0.12 -0.04 3.65 4.05 1dppG1 THR 82 H -0.02 -0.04 0.24 -0.55 8.28 7.91 1dppG1 THR 82 HA -0.01 0.24 0.85 -0.75 4.39 4.72 1dppG1 THR 82 HB -0.00 0.00 0.08 -0.04 4.32 4.37 1dppG1 THR 82 HG23 -0.06 0.02 -0.00 -0.04 1.22 1.14 1dppG1 ARG 83 H 0.07 -0.04 0.17 -0.55 8.46 8.11 1dppG1 ARG 83 HA 0.08 0.24 0.90 -0.75 4.34 4.81 1dppG1 ARG 83 HB2 0.09 -0.01 0.14 -0.04 1.90 2.09 1dppG1 ARG 83 HB3 0.06 0.01 -0.01 -0.04 1.80 1.82 1dppG1 ARG 83 HG2 0.06 -0.08 0.03 -0.04 1.67 1.64 1dppG1 ARG 83 HG3 0.11 0.00 -0.07 -0.04 1.67 1.67 1dppG1 ARG 83 HD2 0.10 0.10 -0.02 -0.04 3.22 3.36 1dppG1 ARG 83 HD3 0.06 -0.05 -0.01 -0.04 3.22 3.18 1dppG1 GLU 84 H 0.13 0.07 0.12 -0.55 8.60 8.37 1dppG1 GLU 84 HA 0.29 0.22 0.74 -0.75 4.29 4.79 1dppG1 GLU 84 HB2 0.09 -0.03 0.12 -0.04 2.09 2.23 1dppG1 GLU 84 HB3 0.08 0.07 0.18 -0.04 1.99 2.27 1dppG1 GLU 84 HG2 0.11 0.11 -0.19 -0.04 2.34 2.33 1dppG1 GLU 84 HG3 0.10 -0.07 -0.09 -0.04 2.34 2.24 1dppG1 LEU 85 H 0.05 0.46 0.27 -0.55 8.37 8.60 1dppG1 LEU 85 HA 0.50 -0.05 0.48 -0.75 4.35 4.52 1dppG1 LEU 85 HB2 -0.26 0.09 0.11 -0.04 1.64 1.54 1dppG1 LEU 85 HB3 -0.08 0.04 0.16 -0.04 1.64 1.72 1dppG1 LEU 85 HG 0.06 -0.03 -0.17 -0.04 1.64 1.47 1dppG1 LEU 85 HD13 0.14 -0.03 0.02 -0.04 0.93 1.02 1dppG1 LEU 85 HD23 -0.18 0.03 -0.02 -0.04 0.89 0.68 1dppG1 ASN 86 H 0.23 0.12 0.32 -0.55 8.53 8.65 1dppG1 ASN 86 HA 0.08 0.32 0.74 -0.75 4.76 5.15 1dppG1 ASN 86 HB2 0.07 0.01 0.27 -0.04 2.88 3.19 1dppG1 ASN 86 HB3 0.10 0.17 -0.11 -0.04 2.79 2.91 1dppG1 ASN 86 HD21 0.06 -0.01 0.00 -0.04 7.03 7.04 1dppG1 ASN 86 HD22 0.06 0.08 0.02 -0.04 7.74 7.87 1dppG1 ALA 87 H 0.07 0.70 0.26 -0.55 8.40 8.88 1dppG1 ALA 87 HA 0.07 0.04 0.31 -0.75 4.34 4.00 1dppG1 ALA 87 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 1dppG1 ASP 88 H 0.08 0.10 -0.37 -0.55 8.40 7.66 1dppG1 ASP 88 HA 0.07 0.10 0.36 -0.75 4.63 4.41 1dppG1 ASP 88 HB2 0.06 -0.01 0.04 -0.04 2.71 2.75 1dppG1 ASP 88 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 1dppG1 ASP 89 H 0.15 0.40 -0.13 -0.55 8.40 8.28 1dppG1 ASP 89 HA 0.16 -0.07 0.56 -0.75 4.63 4.53 1dppG1 ASP 89 HB2 0.30 0.09 0.23 -0.04 2.71 3.29 1dppG1 ASP 89 HB3 0.43 0.23 0.09 -0.04 2.70 3.41 1dppG1 VAL 90 H 0.16 0.21 -0.05 -0.55 8.24 8.01 1dppG1 VAL 90 HA 0.19 0.06 0.32 -0.75 4.13 3.94 1dppG1 VAL 90 HB 0.10 0.06 0.11 -0.04 2.12 2.35 1dppG1 VAL 90 HG13 0.19 0.01 -0.15 -0.04 0.97 0.98 1dppG1 VAL 90 HG23 0.10 0.01 -0.01 -0.04 0.95 1.00 1dppG1 VAL 91 H 0.11 0.55 -0.14 -0.55 8.24 8.20 1dppG1 VAL 91 HA 0.07 0.03 0.35 -0.75 4.13 3.83 1dppG1 VAL 91 HB 0.08 0.00 0.10 -0.04 2.12 2.26 1dppG1 VAL 91 HG13 0.04 0.00 -0.05 -0.04 0.97 0.92 1dppG1 VAL 91 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 1dppG1 PHE 92 H 0.23 0.46 -0.21 -0.55 8.34 8.26 1dppG1 PHE 92 HA 0.00 -0.03 0.33 -0.75 4.62 4.17 1dppG1 PHE 92 HB2 -0.01 -0.02 0.16 -0.04 3.15 3.24 1dppG1 PHE 92 HB3 -0.01 0.15 0.27 -0.04 3.06 3.43 1dppG1 PHE 92 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.08 1dppG1 PHE 92 HE2 -0.09 -0.03 -0.15 -0.04 7.38 7.07 1dppG1 PHE 92 HZ -0.63 0.02 -0.10 -0.04 7.32 6.57 1dppG1 SER 93 H 0.06 0.65 -0.01 -0.55 8.46 8.61 1dppG1 SER 93 HA -0.53 -0.03 0.35 -0.75 4.49 3.53 1dppG1 SER 93 HB2 -0.15 0.11 0.14 -0.04 3.95 4.02 1dppG1 SER 93 HB3 -0.38 0.17 0.08 -0.04 3.93 3.76 1dppG1 PHE 94 H 0.12 0.43 -0.22 -0.55 8.34 8.12 1dppG1 PHE 94 HA -0.08 0.12 0.63 -0.75 4.62 4.54 1dppG1 PHE 94 HB2 0.07 0.07 0.10 -0.04 3.15 3.35 1dppG1 PHE 94 HB3 0.21 -0.05 -0.01 -0.04 3.06 3.17 1dppG1 PHE 94 HD2 0.32 0.11 -0.01 -0.04 7.28 7.66 1dppG1 PHE 94 HE2 0.08 -0.04 -0.06 -0.04 7.38 7.31 1dppG1 PHE 94 HZ -0.23 0.05 0.01 -0.04 7.32 7.11 1dppG1 ASP 95 H -0.00 0.71 0.05 -0.55 8.40 8.61 1dppG1 ASP 95 HA -0.02 -0.04 0.37 -0.75 4.63 4.19 1dppG1 ASP 95 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 1dppG1 ASP 95 HB3 0.00 0.02 0.13 -0.04 2.70 2.81 1dppG1 ARG 96 H -0.37 0.70 -0.12 -0.55 8.46 8.11 1dppG1 ARG 96 HA -0.14 -0.10 0.19 -0.75 4.34 3.54 1dppG1 ARG 96 HB2 -0.77 -0.09 -0.01 -0.04 1.90 0.99 1dppG1 ARG 96 HB3 -0.58 0.17 -0.01 -0.04 1.80 1.34 1dppG1 ARG 96 HG2 -0.41 0.11 -0.45 -0.04 1.67 0.88 1dppG1 ARG 96 HG3 -0.05 -0.17 -0.35 -0.04 1.67 1.07 1dppG1 ARG 96 HD2 -0.27 -0.11 -0.14 -0.04 3.22 2.66 1dppG1 ARG 96 HD3 -0.24 0.02 -0.13 -0.04 3.22 2.82 1dppG1 GLN 97 H -0.51 0.19 -0.55 -0.55 8.47 7.05 1dppG1 GLN 97 HA -1.39 0.09 0.40 -0.75 4.36 2.71 1dppG1 GLN 97 HB2 -1.16 0.07 0.10 -0.04 2.15 1.12 1dppG1 GLN 97 HB3 -1.18 -0.10 -0.01 -0.04 2.02 0.69 1dppG1 GLN 97 HG2 -0.78 -0.04 -0.06 -0.04 2.40 1.47 1dppG1 GLN 97 HG3 -0.56 0.16 0.05 -0.04 2.39 2.00 1dppG1 GLN 97 HE21 -0.09 0.07 -0.03 -0.04 6.97 6.89 1dppG1 GLN 97 HE22 -0.39 0.25 0.01 -0.04 7.69 7.51 1dppG1 LYS 98 H -0.41 0.44 0.03 -0.55 8.42 7.93 1dppG1 LYS 98 HA -0.09 0.06 0.43 -0.75 4.32 3.96 1dppG1 LYS 98 HB2 0.21 -0.05 -0.00 -0.04 1.87 1.98 1dppG1 LYS 98 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 1dppG1 LYS 98 HG2 0.05 -0.04 -0.37 -0.04 1.46 1.06 1dppG1 LYS 98 HG3 0.20 -0.02 0.01 -0.04 1.46 1.61 1dppG1 LYS 98 HD2 0.22 -0.03 -0.14 -0.04 1.69 1.70 1dppG1 LYS 98 HD3 0.10 -0.13 -0.14 -0.04 1.68 1.47 1dppG1 LYS 98 HE2 0.06 -0.14 -0.04 -0.04 2.99 2.83 1dppG1 LYS 98 HE3 0.11 0.23 0.08 -0.04 2.99 3.37 1dppG1 ASN 99 H -0.10 0.53 0.11 -0.55 8.53 8.52 1dppG1 ASN 99 HA -0.11 0.05 0.69 -0.75 4.76 4.63 1dppG1 ASN 99 HB2 -0.03 0.00 0.09 -0.04 2.88 2.90 1dppG1 ASN 99 HB3 -0.05 0.05 0.12 -0.04 2.79 2.87 1dppG1 ASN 99 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.90 1dppG1 ASN 99 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.66 1dppG1 ALA 100 H -0.23 0.19 0.21 -0.55 8.40 8.02 1dppG1 ALA 100 HA -1.17 0.19 0.32 -0.75 4.34 2.93 1dppG1 ALA 100 HB3 -0.19 0.01 0.09 -0.04 1.41 1.28 1dppG1 GLN 101 H -0.11 -0.03 -0.43 -0.55 8.47 7.35 1dppG1 GLN 101 HA -0.03 0.18 0.57 -0.75 4.36 4.32 1dppG1 GLN 101 HB2 -0.02 -0.03 -0.05 -0.04 2.15 2.00 1dppG1 GLN 101 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.98 1dppG1 GLN 101 HG2 -0.02 0.04 -0.05 -0.04 2.40 2.33 1dppG1 GLN 101 HG3 -0.04 -0.06 -0.06 -0.04 2.39 2.18 1dppG1 GLN 101 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1dppG1 GLN 101 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1dppG1 ASN 102 H -0.03 0.35 -0.29 -0.55 8.53 8.01 1dppG1 ASN 102 HA 0.06 0.04 0.42 -0.75 4.76 4.53 1dppG1 ASN 102 HB2 0.03 -0.01 -0.03 -0.04 2.88 2.83 1dppG1 ASN 102 HB3 0.07 0.21 0.04 -0.04 2.79 3.07 1dppG1 ASN 102 HD21 0.41 -0.04 -0.03 -0.04 7.03 7.34 1dppG1 ASN 102 HD22 0.12 0.00 -0.08 -0.04 7.74 7.74 1dppG1 PRO 103 HA -0.01 0.13 0.35 -0.51 4.44 4.40 1dppG1 PRO 103 HB2 -0.09 -0.03 0.04 -0.04 2.28 2.15 1dppG1 PRO 103 HB3 -0.10 0.05 0.08 -0.04 2.02 2.00 1dppG1 PRO 103 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1dppG1 PRO 103 HG3 -0.00 0.10 0.11 -0.04 2.03 2.21 1dppG1 PRO 103 HD2 0.14 0.02 0.18 -0.04 3.68 3.97 1dppG1 PRO 103 HD3 0.06 0.17 0.26 -0.04 3.65 4.10 1dppG1 TYR 104 H 0.25 0.07 -0.27 -0.55 8.29 7.79 1dppG1 TYR 104 HA 0.07 0.07 0.47 -0.75 4.56 4.41 1dppG1 TYR 104 HB2 0.23 -0.03 -0.00 -0.04 3.06 3.21 1dppG1 TYR 104 HB3 0.09 0.07 -0.05 -0.04 2.98 3.05 1dppG1 TYR 104 HD2 0.12 -0.01 -0.05 -0.04 7.15 7.17 1dppG1 TYR 104 HE2 -0.08 0.09 -0.07 -0.04 6.85 6.75 1dppG1 HIS 105 H 0.20 0.40 -0.47 -0.55 8.41 8.00 1dppG1 HIS 105 HA 0.07 0.13 0.20 -0.75 4.63 4.28 1dppG1 HIS 105 HB2 -0.02 0.04 0.10 -0.04 3.26 3.35 1dppG1 HIS 105 HB3 0.03 0.06 0.02 -0.04 3.20 3.26 1dppG1 HIS 105 HD2 0.06 -0.05 -0.16 -0.04 6.97 6.77 1dppG1 HIS 105 HE1 -0.02 0.16 -0.04 -0.04 7.75 7.81 1dppG1 LYS 106 H 0.12 0.17 -0.28 -0.55 8.42 7.87 1dppG1 LYS 106 HA -0.02 0.24 0.59 -0.75 4.32 4.37 1dppG1 LYS 106 HB2 0.03 -0.08 0.02 -0.04 1.87 1.79 1dppG1 LYS 106 HB3 0.09 0.05 -0.03 -0.04 1.79 1.87 1dppG1 LYS 106 HG2 0.03 0.03 -0.07 -0.04 1.46 1.41 1dppG1 LYS 106 HG3 0.03 -0.06 -0.04 -0.04 1.46 1.35 1dppG1 LYS 106 HD2 0.09 -0.00 -0.03 -0.04 1.69 1.72 1dppG1 LYS 106 HD3 0.16 -0.07 -0.03 -0.04 1.68 1.70 1dppG1 LYS 106 HE2 0.02 0.25 0.05 -0.04 2.99 3.27 1dppG1 LYS 106 HE3 0.02 -0.11 -0.02 -0.04 2.99 2.84 1dppG1 VAL 107 H 0.08 0.33 -0.42 -0.55 8.24 7.68 1dppG1 VAL 107 HA 0.02 -0.06 0.33 -0.75 4.13 3.67 1dppG1 VAL 107 HB 0.25 0.21 0.06 -0.04 2.12 2.60 1dppG1 VAL 107 HG13 0.16 -0.02 -0.23 -0.04 0.97 0.84 1dppG1 VAL 107 HG23 -0.10 -0.00 0.00 -0.04 0.95 0.81 1dppG1 SER 108 H 0.02 0.08 0.16 -0.55 8.46 8.17 1dppG1 SER 108 HA 0.01 -0.01 0.34 -0.75 4.49 4.08 1dppG1 SER 108 HB2 -0.02 0.22 -0.17 -0.04 3.95 3.94 1dppG1 SER 108 HB3 -0.03 -0.00 0.22 -0.04 3.93 4.08 1dppG1 GLY 109 H -0.04 0.26 -0.17 -0.55 8.43 7.93 1dppG1 GLY 109 HA2 -0.06 -0.02 0.31 -0.51 4.01 3.74 1dppG1 GLY 109 HA3 -0.10 0.10 0.57 -0.51 4.01 4.07 1dppG1 GLY 110 H -0.23 0.30 -0.69 -0.55 8.43 7.26 1dppG1 GLY 110 HA2 -0.56 0.12 0.23 -0.51 4.01 3.29 1dppG1 GLY 110 HA3 -0.22 0.08 0.41 -0.51 4.01 3.78 1dppG1 SER 111 H -0.52 0.12 -0.22 -0.55 8.46 7.30 1dppG1 SER 111 HA -0.21 0.22 0.73 -0.75 4.49 4.48 1dppG1 SER 111 HB2 -0.17 0.05 -0.03 -0.04 3.95 3.75 1dppG1 SER 111 HB3 -0.28 -0.00 0.19 -0.04 3.93 3.80 1dppG1 TYR 112 H -0.20 0.39 -0.18 -0.55 8.29 7.75 1dppG1 TYR 112 HA -0.03 0.22 0.56 -0.75 4.56 4.55 1dppG1 TYR 112 HB2 0.00 0.05 0.14 -0.04 3.06 3.22 1dppG1 TYR 112 HB3 0.01 -0.13 0.09 -0.04 2.98 2.91 1dppG1 TYR 112 HD2 -0.16 0.03 -0.09 -0.04 7.15 6.89 1dppG1 TYR 112 HE2 -0.47 0.12 -0.05 -0.04 6.85 6.40 1dppG1 GLU 113 H -0.03 0.59 -0.19 -0.55 8.60 8.43 1dppG1 GLU 113 HA 0.02 0.32 0.31 -0.75 4.29 4.19 1dppG1 GLU 113 HB2 -0.02 0.13 0.02 -0.04 2.09 2.19 1dppG1 GLU 113 HB3 0.03 -0.09 -0.01 -0.04 1.99 1.88 1dppG1 GLU 113 HG2 -0.08 -0.17 -0.21 -0.04 2.34 1.84 1dppG1 GLU 113 HG3 -0.00 0.28 -0.03 -0.04 2.34 2.55 1dppG1 TYR 114 H 0.22 0.25 -0.07 -0.55 8.29 8.14 1dppG1 TYR 114 HA -0.05 0.04 0.35 -0.75 4.56 4.14 1dppG1 TYR 114 HB2 -0.08 0.09 0.13 -0.04 3.06 3.16 1dppG1 TYR 114 HB3 -0.75 -0.01 -0.09 -0.04 2.98 2.08 1dppG1 TYR 114 HD2 0.09 0.10 0.03 -0.04 7.15 7.33 1dppG1 TYR 114 HE2 0.35 0.00 0.07 -0.04 6.85 7.23 1dppG1 PHE 115 H 0.16 0.16 -0.19 -0.55 8.34 7.92 1dppG1 PHE 115 HA -0.16 -0.03 0.24 -0.75 4.62 3.92 1dppG1 PHE 115 HB2 0.10 -0.00 0.05 -0.04 3.15 3.25 1dppG1 PHE 115 HB3 0.11 0.15 0.06 -0.04 3.06 3.34 1dppG1 PHE 115 HD2 0.21 0.04 -0.21 -0.04 7.28 7.29 1dppG1 PHE 115 HE2 0.31 0.01 -0.17 -0.04 7.38 7.49 1dppG1 PHE 115 HZ 0.19 0.02 -0.17 -0.04 7.32 7.32 1dppG1 GLU 116 H 0.26 0.71 -0.15 -0.55 8.60 8.87 1dppG1 GLU 116 HA 0.17 -0.04 0.36 -0.75 4.29 4.02 1dppG1 GLU 116 HB2 0.16 0.27 0.04 -0.04 2.09 2.52 1dppG1 GLU 116 HB3 0.08 -0.00 -0.15 -0.04 1.99 1.87 1dppG1 GLU 116 HG2 0.11 -0.02 -0.03 -0.04 2.34 2.36 1dppG1 GLU 116 HG3 0.19 -0.09 0.01 -0.04 2.34 2.41 1dppG1 GLY 117 H 0.01 0.82 -0.10 -0.55 8.43 8.61 1dppG1 GLY 117 HA2 -0.03 -0.03 0.06 -0.51 4.01 3.50 1dppG1 GLY 117 HA3 -0.07 0.02 0.30 -0.51 4.01 3.75 1dppG1 MET 118 H -0.06 0.74 -0.32 -0.55 8.47 8.29 1dppG1 MET 118 HA -0.00 0.00 0.42 -0.75 4.52 4.18 1dppG1 MET 118 HB2 -0.15 0.08 -0.04 -0.04 2.15 2.00 1dppG1 MET 118 HB3 -0.01 -0.10 0.03 -0.04 2.03 1.91 1dppG1 MET 118 HG2 0.06 -0.09 -0.09 -0.04 2.63 2.47 1dppG1 MET 118 HG3 -0.04 0.29 -0.03 -0.04 2.56 2.74 1dppG1 MET 118 HE3 0.23 -0.03 -0.07 -0.04 2.10 2.19 1dppG1 GLY 119 H -0.03 0.59 -0.60 -0.55 8.43 7.85 1dppG1 GLY 119 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 1dppG1 GLY 119 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.78 1dppG1 LEU 120 H -0.22 0.53 -0.16 -0.55 8.37 7.97 1dppG1 LEU 120 HA -0.16 -0.01 0.34 -0.75 4.35 3.77 1dppG1 LEU 120 HB2 -1.64 0.11 0.01 -0.04 1.64 0.08 1dppG1 LEU 120 HB3 -0.90 -0.06 -0.04 -0.04 1.64 0.60 1dppG1 LEU 120 HG -0.33 0.08 -0.09 -0.04 1.64 1.26 1dppG1 LEU 120 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.64 1dppG1 LEU 120 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1dppG1 PRO 121 HA 0.27 0.09 0.35 -0.51 4.44 4.64 1dppG1 PRO 121 HB2 0.11 -0.02 -0.05 -0.04 2.28 2.27 1dppG1 PRO 121 HB3 0.17 0.10 0.05 -0.04 2.02 2.29 1dppG1 PRO 121 HG2 0.23 0.06 -0.02 -0.04 2.03 2.26 1dppG1 PRO 121 HG3 0.54 0.08 -0.07 -0.04 2.03 2.54 1dppG1 PRO 121 HD2 0.05 0.04 -0.14 -0.04 3.68 3.59 1dppG1 PRO 121 HD3 0.00 0.16 -0.11 -0.04 3.65 3.66 1dppG1 GLU 122 H 0.03 0.17 -0.39 -0.55 8.60 7.86 1dppG1 GLU 122 HA 0.03 0.15 0.64 -0.75 4.29 4.36 1dppG1 GLU 122 HB2 0.02 -0.05 0.01 -0.04 2.09 2.03 1dppG1 GLU 122 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 1dppG1 GLU 122 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1dppG1 GLU 122 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1dppG1 LEU 123 H -0.02 0.27 -0.10 -0.55 8.37 7.98 1dppG1 LEU 123 HA -0.03 -0.02 0.46 -0.75 4.35 4.01 1dppG1 LEU 123 HB2 -0.04 0.13 0.05 -0.04 1.64 1.74 1dppG1 LEU 123 HB3 -0.06 -0.02 0.08 -0.04 1.64 1.59 1dppG1 LEU 123 HG -0.04 0.01 -0.08 -0.04 1.64 1.49 1dppG1 LEU 123 HD13 -0.22 -0.02 -0.15 -0.04 0.93 0.49 1dppG1 LEU 123 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 1dppG1 ILE 124 H 0.01 0.67 0.04 -0.55 8.25 8.41 1dppG1 ILE 124 HA -0.00 -0.03 0.58 -0.75 4.18 3.97 1dppG1 ILE 124 HB 0.19 0.12 0.03 -0.04 1.89 2.18 1dppG1 ILE 124 HG12 0.05 -0.06 -0.08 -0.04 1.49 1.36 1dppG1 ILE 124 HG13 0.03 0.01 0.00 -0.04 1.21 1.21 1dppG1 ILE 124 HG23 0.21 -0.03 -0.28 -0.04 0.93 0.79 1dppG1 ILE 124 HD13 0.34 -0.01 -0.09 -0.04 0.88 1.07 1dppG1 SER 125 H 0.03 0.57 0.46 -0.55 8.46 8.98 1dppG1 SER 125 HA 0.03 0.16 0.66 -0.75 4.49 4.59 1dppG1 SER 125 HB2 0.01 -0.01 -0.06 -0.04 3.95 3.86 1dppG1 SER 125 HB3 0.02 0.19 0.07 -0.04 3.93 4.17 1dppG1 GLU 126 H 0.05 0.34 0.27 -0.55 8.60 8.70 1dppG1 GLU 126 HA 0.03 0.13 0.38 -0.75 4.29 4.08 1dppG1 GLU 126 HB2 0.00 -0.05 0.00 -0.04 2.09 2.00 1dppG1 GLU 126 HB3 0.02 0.22 -0.08 -0.04 1.99 2.10 1dppG1 GLU 126 HG2 0.02 0.01 -0.10 -0.04 2.34 2.22 1dppG1 GLU 126 HG3 0.00 -0.09 -0.12 -0.04 2.34 2.08 1dppG1 VAL 127 H -0.02 0.23 0.02 -0.55 8.24 7.92 1dppG1 VAL 127 HA -0.30 0.25 1.01 -0.75 4.13 4.34 1dppG1 VAL 127 HB -0.05 -0.01 0.19 -0.04 2.12 2.21 1dppG1 VAL 127 HG13 -0.44 -0.00 -0.06 -0.04 0.97 0.42 1dppG1 VAL 127 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.76 1dppG1 LYS 128 H -0.11 0.49 0.13 -0.55 8.42 8.39 1dppG1 LYS 128 HA -0.03 0.09 0.58 -0.75 4.32 4.21 1dppG1 LYS 128 HB2 -0.04 0.03 0.05 -0.04 1.87 1.88 1dppG1 LYS 128 HB3 -0.02 -0.02 -0.20 -0.04 1.79 1.51 1dppG1 LYS 128 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1dppG1 LYS 128 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.31 1dppG1 LYS 128 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.52 1dppG1 LYS 128 HD3 -0.00 -0.00 -0.11 -0.04 1.68 1.52 1dppG1 LYS 128 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.88 1dppG1 LYS 128 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1dppG1 LYS 129 H -0.01 0.25 0.06 -0.55 8.42 8.17 1dppG1 LYS 129 HA -0.01 0.14 0.88 -0.75 4.32 4.58 1dppG1 LYS 129 HB2 0.01 0.03 -0.05 -0.04 1.87 1.82 1dppG1 LYS 129 HB3 0.01 0.02 0.15 -0.04 1.79 1.93 1dppG1 LYS 129 HG2 0.02 0.01 -0.34 -0.04 1.46 1.11 1dppG1 LYS 129 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.26 1dppG1 LYS 129 HD2 0.03 -0.04 -0.14 -0.04 1.69 1.50 1dppG1 LYS 129 HD3 0.02 0.06 -0.06 -0.04 1.68 1.66 1dppG1 LYS 129 HE2 0.02 0.02 -0.15 -0.04 2.99 2.84 1dppG1 LYS 129 HE3 0.03 -0.11 -0.18 -0.04 2.99 2.69 1dppG1 VAL 130 H -0.00 0.33 0.11 -0.55 8.24 8.13 1dppG1 VAL 130 HA 0.01 0.07 0.54 -0.75 4.13 3.99 1dppG1 VAL 130 HB 0.01 0.01 0.04 -0.04 2.12 2.13 1dppG1 VAL 130 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1dppG1 VAL 130 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.76 1dppG1 ASP 131 H 0.02 0.50 0.23 -0.55 8.40 8.60 1dppG1 ASP 131 HA 0.02 0.17 0.40 -0.75 4.63 4.47 1dppG1 ASP 131 HB2 0.03 -0.04 0.16 -0.04 2.71 2.82 1dppG1 ASP 131 HB3 0.03 0.23 -0.06 -0.04 2.70 2.86 1dppG1 ASP 132 H 0.03 0.24 0.14 -0.55 8.40 8.26 1dppG1 ASP 132 HA 0.04 -0.05 0.38 -0.75 4.63 4.25 1dppG1 ASP 132 HB2 0.04 0.04 0.15 -0.04 2.71 2.90 1dppG1 ASP 132 HB3 0.05 0.07 0.10 -0.04 2.70 2.87 1dppG1 ASN 133 H 0.05 0.05 -0.53 -0.55 8.53 7.55 1dppG1 ASN 133 HA 0.06 0.16 0.99 -0.75 4.76 5.21 1dppG1 ASN 133 HB2 0.07 -0.01 0.04 -0.04 2.88 2.94 1dppG1 ASN 133 HB3 0.06 0.22 0.17 -0.04 2.79 3.21 1dppG1 ASN 133 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.93 1dppG1 ASN 133 HD22 0.04 0.10 -0.06 -0.04 7.74 7.78 1dppG1 THR 134 H 0.05 0.73 0.14 -0.55 8.28 8.65 1dppG1 THR 134 HA 0.01 0.39 1.17 -0.75 4.39 5.21 1dppG1 THR 134 HB 0.03 -0.18 0.11 -0.04 4.32 4.24 1dppG1 THR 134 HG23 -0.14 0.02 -0.13 -0.04 1.22 0.93 1dppG1 VAL 135 H 0.06 0.60 0.37 -0.55 8.24 8.72 1dppG1 VAL 135 HA -0.02 0.16 1.07 -0.75 4.13 4.58 1dppG1 VAL 135 HB 0.11 -0.03 0.08 -0.04 2.12 2.24 1dppG1 VAL 135 HG13 -0.24 0.05 -0.12 -0.04 0.97 0.62 1dppG1 VAL 135 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.89 1dppG1 GLN 136 H -0.11 0.77 0.27 -0.55 8.47 8.86 1dppG1 GLN 136 HA 0.10 0.30 1.18 -0.75 4.36 5.20 1dppG1 GLN 136 HB2 -0.01 -0.06 -0.25 -0.04 2.15 1.79 1dppG1 GLN 136 HB3 -0.02 -0.10 0.01 -0.04 2.02 1.87 1dppG1 GLN 136 HG2 0.03 0.00 -0.27 -0.04 2.40 2.12 1dppG1 GLN 136 HG3 0.05 0.13 -0.08 -0.04 2.39 2.44 1dppG1 GLN 136 HE21 -0.00 -0.01 -0.11 -0.04 6.97 6.82 1dppG1 GLN 136 HE22 -0.01 0.01 -0.12 -0.04 7.69 7.53 1dppG1 PHE 137 H 0.38 0.77 0.38 -0.55 8.34 9.32 1dppG1 PHE 137 HA 0.05 0.22 1.03 -0.75 4.62 5.17 1dppG1 PHE 137 HB2 0.32 -0.07 0.22 -0.04 3.15 3.57 1dppG1 PHE 137 HB3 0.07 0.04 -0.01 -0.04 3.06 3.12 1dppG1 PHE 137 HD2 0.22 0.02 -0.07 -0.04 7.28 7.41 1dppG1 PHE 137 HE2 -0.61 -0.00 -0.09 -0.04 7.38 6.63 1dppG1 PHE 137 HZ -1.15 0.03 -0.08 -0.04 7.32 6.08 1dppG1 VAL 138 H 0.09 0.65 0.34 -0.55 8.24 8.77 1dppG1 VAL 138 HA 0.08 0.25 1.13 -0.75 4.13 4.83 1dppG1 VAL 138 HB 0.03 -0.08 0.23 -0.04 2.12 2.26 1dppG1 VAL 138 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1dppG1 VAL 138 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1dppG1 LEU 139 H 0.03 0.70 0.30 -0.55 8.37 8.86 1dppG1 LEU 139 HA -0.05 0.15 0.96 -0.75 4.35 4.65 1dppG1 LEU 139 HB2 -0.06 0.03 0.06 -0.04 1.64 1.63 1dppG1 LEU 139 HB3 -0.16 0.06 0.16 -0.04 1.64 1.67 1dppG1 LEU 139 HG -0.09 -0.02 -0.11 -0.04 1.64 1.38 1dppG1 LEU 139 HD13 -0.53 0.01 0.00 -0.04 0.93 0.37 1dppG1 LEU 139 HD23 -0.61 -0.03 -0.22 -0.04 0.89 -0.01 1dppG1 THR 140 H -0.03 0.67 0.36 -0.55 8.28 8.72 1dppG1 THR 140 HA -0.00 0.04 0.55 -0.75 4.39 4.23 1dppG1 THR 140 HB -0.00 -0.10 0.12 -0.04 4.32 4.30 1dppG1 THR 140 HG23 0.00 0.03 -0.02 -0.04 1.22 1.18 1dppG1 ARG 141 H -0.03 0.26 -0.07 -0.55 8.46 8.07 1dppG1 ARG 141 HA -0.00 0.09 0.44 -0.75 4.34 4.11 1dppG1 ARG 141 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 1dppG1 ARG 141 HB3 -0.01 0.08 -0.14 -0.04 1.80 1.69 1dppG1 ARG 141 HG2 -0.01 -0.04 -0.20 -0.04 1.67 1.38 1dppG1 ARG 141 HG3 -0.02 -0.02 -0.29 -0.04 1.67 1.30 1dppG1 ARG 141 HD2 0.00 0.03 -0.07 -0.04 3.22 3.14 1dppG1 ARG 141 HD3 -0.00 -0.05 -0.10 -0.04 3.22 3.02 1dppG1 PRO 142 HA 0.06 0.18 0.62 -0.51 4.44 4.79 1dppG1 PRO 142 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 1dppG1 PRO 142 HB3 0.04 0.09 0.09 -0.04 2.02 2.20 1dppG1 PRO 142 HG2 0.03 0.04 0.18 -0.04 2.03 2.24 1dppG1 PRO 142 HG3 0.02 0.00 0.09 -0.04 2.03 2.11 1dppG1 PRO 142 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1dppG1 PRO 142 HD3 0.01 0.14 0.08 -0.04 3.65 3.84 1dppG1 GLU 143 H 0.09 0.19 0.14 -0.55 8.60 8.47 1dppG1 GLU 143 HA 0.07 0.29 0.82 -0.75 4.29 4.72 1dppG1 GLU 143 HB2 -0.09 0.02 0.07 -0.04 2.09 2.05 1dppG1 GLU 143 HB3 0.14 -0.19 0.03 -0.04 1.99 1.92 1dppG1 GLU 143 HG2 0.01 0.09 -0.13 -0.04 2.34 2.28 1dppG1 GLU 143 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.21 1dppG1 ALA 144 H 0.13 0.83 0.17 -0.55 8.40 8.98 1dppG1 ALA 144 HA 0.17 -0.01 0.33 -0.75 4.34 4.08 1dppG1 ALA 144 HB3 0.18 0.04 0.07 -0.04 1.41 1.65 1dppG1 PRO 145 HA 0.18 0.13 0.52 -0.51 4.44 4.76 1dppG1 PRO 145 HB2 0.17 -0.05 0.10 -0.04 2.28 2.46 1dppG1 PRO 145 HB3 0.22 0.01 0.05 -0.04 2.02 2.25 1dppG1 PRO 145 HG2 0.17 0.07 -0.16 -0.04 2.03 2.06 1dppG1 PRO 145 HG3 0.19 -0.04 -0.02 -0.04 2.03 2.12 1dppG1 PRO 145 HD2 0.17 0.14 -0.07 -0.04 3.68 3.88 1dppG1 PRO 145 HD3 0.21 0.14 0.13 -0.04 3.65 4.09 1dppG1 PHE 146 H 0.22 0.69 -0.53 -0.55 8.34 8.16 1dppG1 PHE 146 HA -0.10 0.02 0.20 -0.75 4.62 3.99 1dppG1 PHE 146 HB2 -0.15 0.10 0.10 -0.04 3.15 3.17 1dppG1 PHE 146 HB3 -0.42 0.00 0.06 -0.04 3.06 2.66 1dppG1 PHE 146 HD2 -0.96 -0.00 -0.11 -0.04 7.28 6.16 1dppG1 PHE 146 HE2 -0.46 -0.01 -0.09 -0.04 7.38 6.77 1dppG1 PHE 146 HZ -0.84 -0.00 -0.09 -0.04 7.32 6.35 1dppG1 LEU 147 H 0.05 0.24 -0.11 -0.55 8.37 8.00 1dppG1 LEU 147 HA -0.33 0.04 0.28 -0.75 4.35 3.58 1dppG1 LEU 147 HB2 0.13 0.04 0.09 -0.04 1.64 1.86 1dppG1 LEU 147 HB3 0.00 0.01 0.00 -0.04 1.64 1.62 1dppG1 LEU 147 HG 0.07 0.03 -0.06 -0.04 1.64 1.64 1dppG1 LEU 147 HD13 -0.50 0.00 -0.16 -0.04 0.93 0.22 1dppG1 LEU 147 HD23 -0.26 -0.00 -0.08 -0.04 0.89 0.50 1dppG1 ALA 148 H 0.00 0.09 -0.31 -0.55 8.40 7.64 1dppG1 ALA 148 HA -0.08 0.05 0.23 -0.75 4.34 3.78 1dppG1 ALA 148 HB3 0.20 0.04 0.06 -0.04 1.41 1.66 1dppG1 ASP 149 H -0.06 0.66 -0.12 -0.55 8.40 8.33 1dppG1 ASP 149 HA 0.06 -0.08 0.24 -0.75 4.63 4.10 1dppG1 ASP 149 HB2 -0.28 0.20 0.12 -0.04 2.71 2.71 1dppG1 ASP 149 HB3 0.05 -0.05 -0.06 -0.04 2.70 2.60 1dppG1 LEU 150 H -0.54 0.50 -0.37 -0.55 8.37 7.42 1dppG1 LEU 150 HA -0.49 0.01 0.36 -0.75 4.35 3.48 1dppG1 LEU 150 HB2 -0.65 0.16 0.05 -0.04 1.64 1.17 1dppG1 LEU 150 HB3 -0.62 -0.14 0.08 -0.04 1.64 0.92 1dppG1 LEU 150 HG -1.39 0.18 -0.02 -0.04 1.64 0.37 1dppG1 LEU 150 HD13 -1.06 -0.04 -0.08 -0.04 0.93 -0.29 1dppG1 LEU 150 HD23 -0.79 -0.01 -0.06 -0.04 0.89 -0.02 1dppG1 ALA 151 H -0.38 0.68 -0.31 -0.55 8.40 7.85 1dppG1 ALA 151 HA -0.39 0.26 0.62 -0.75 4.34 4.08 1dppG1 ALA 151 HB3 -0.89 -0.04 -0.15 -0.04 1.41 0.29 1dppG1 MET 152 H -0.26 0.41 -0.30 -0.55 8.47 7.77 1dppG1 MET 152 HA -0.05 0.12 0.50 -0.75 4.52 4.34 1dppG1 MET 152 HB2 -0.13 0.29 0.09 -0.04 2.15 2.36 1dppG1 MET 152 HB3 -0.06 -0.20 -0.03 -0.04 2.03 1.71 1dppG1 MET 152 HG2 0.09 0.05 -0.06 -0.04 2.63 2.66 1dppG1 MET 152 HG3 0.12 0.08 -0.13 -0.04 2.56 2.59 1dppG1 MET 152 HE3 0.20 -0.02 -0.13 -0.04 2.10 2.11 1dppG1 ASP 153 H -0.29 0.14 0.10 -0.55 8.40 7.81 1dppG1 ASP 153 HA -0.29 0.13 0.09 -0.75 4.63 3.81 1dppG1 ASP 153 HB2 -1.21 0.03 0.04 -0.04 2.71 1.53 1dppG1 ASP 153 HB3 -0.80 -0.06 0.02 -0.04 2.70 1.82 1dppG1 PHE 154 H -0.11 0.06 -0.24 -0.55 8.34 7.51 1dppG1 PHE 154 HA -0.11 0.08 0.22 -0.75 4.62 4.06 1dppG1 PHE 154 HB2 0.06 0.02 0.08 -0.04 3.15 3.26 1dppG1 PHE 154 HB3 -0.14 0.01 0.06 -0.04 3.06 2.95 1dppG1 PHE 154 HD2 -0.12 -0.03 -0.16 -0.04 7.28 6.93 1dppG1 PHE 154 HE2 0.09 -0.00 -0.11 -0.04 7.38 7.31 1dppG1 PHE 154 HZ -0.02 -0.03 -0.17 -0.04 7.32 7.07 1dppG1 ALA 155 H -0.93 0.36 -0.44 -0.55 8.40 6.85 1dppG1 ALA 155 HA -0.61 0.08 0.45 -0.75 4.34 3.51 1dppG1 ALA 155 HB3 -0.59 0.02 0.07 -0.04 1.41 0.87 1dppG1 SER 156 H -0.31 0.21 -0.88 -0.55 8.46 6.92 1dppG1 SER 156 HA -0.14 0.18 0.46 -0.75 4.49 4.24 1dppG1 SER 156 HB2 -0.33 -0.05 0.00 -0.04 3.95 3.53 1dppG1 SER 156 HB3 -0.26 -0.05 -0.05 -0.04 3.93 3.53 1dppG1 ILE 157 H -0.01 0.48 0.33 -0.55 8.25 8.50 1dppG1 ILE 157 HA -0.03 0.09 0.71 -0.75 4.18 4.19 1dppG1 ILE 157 HB 0.05 0.01 0.13 -0.04 1.89 2.04 1dppG1 ILE 157 HG12 0.07 -0.11 -0.04 -0.04 1.49 1.37 1dppG1 ILE 157 HG13 0.07 0.04 -0.02 -0.04 1.21 1.25 1dppG1 ILE 157 HG23 0.35 -0.03 -0.23 -0.04 0.93 0.98 1dppG1 ILE 157 HD13 -0.03 0.02 0.01 -0.04 0.88 0.84 1dppG1 LEU 158 H 0.06 0.13 0.18 -0.55 8.37 8.20 1dppG1 LEU 158 HA 0.36 0.23 0.77 -0.75 4.35 4.95 1dppG1 LEU 158 HB2 0.06 -0.05 -0.00 -0.04 1.64 1.61 1dppG1 LEU 158 HB3 0.10 -0.00 0.04 -0.04 1.64 1.74 1dppG1 LEU 158 HG -0.15 0.10 -0.07 -0.04 1.64 1.48 1dppG1 LEU 158 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1dppG1 LEU 158 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.72 1dppG1 SER 159 H -0.11 0.29 0.16 -0.55 8.46 8.25 1dppG1 SER 159 HA -0.72 0.10 0.75 -0.75 4.49 3.87 1dppG1 SER 159 HB2 -2.41 0.17 0.04 -0.04 3.95 1.71 1dppG1 SER 159 HB3 -0.61 0.10 0.19 -0.04 3.93 3.57 1dppG1 LYS 160 H -0.18 0.18 0.21 -0.55 8.42 8.07 1dppG1 LYS 160 HA -0.83 0.13 0.34 -0.75 4.32 3.20 1dppG1 LYS 160 HB2 -0.10 0.17 0.04 -0.04 1.87 1.94 1dppG1 LYS 160 HB3 -0.10 -0.10 0.01 -0.04 1.79 1.55 1dppG1 LYS 160 HG2 -0.08 -0.00 -0.09 -0.04 1.46 1.25 1dppG1 LYS 160 HG3 -0.16 -0.01 -0.31 -0.04 1.46 0.94 1dppG1 LYS 160 HD2 -0.48 -0.06 0.06 -0.04 1.69 1.17 1dppG1 LYS 160 HD3 -0.45 0.04 0.03 -0.04 1.68 1.26 1dppG1 LYS 160 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1dppG1 LYS 160 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 1dppG1 GLU 161 H -0.27 0.08 -0.14 -0.55 8.60 7.72 1dppG1 GLU 161 HA -0.08 0.11 0.39 -0.75 4.29 3.96 1dppG1 GLU 161 HB2 -0.04 0.01 0.10 -0.04 2.09 2.11 1dppG1 GLU 161 HB3 -0.06 -0.01 0.09 -0.04 1.99 1.97 1dppG1 GLU 161 HG2 0.39 0.06 -0.20 -0.04 2.34 2.54 1dppG1 GLU 161 HG3 0.08 0.03 0.03 -0.04 2.34 2.44 1dppG1 TYR 162 H -0.36 0.08 -0.17 -0.55 8.29 7.30 1dppG1 TYR 162 HA -0.96 0.05 0.30 -0.75 4.56 3.20 1dppG1 TYR 162 HB2 -1.32 0.01 0.07 -0.04 3.06 1.77 1dppG1 TYR 162 HB3 -0.61 0.07 0.09 -0.04 2.98 2.49 1dppG1 TYR 162 HD2 -0.64 -0.04 0.03 -0.04 7.15 6.46 1dppG1 TYR 162 HE2 -0.08 0.15 -0.05 -0.04 6.85 6.83 1dppG1 ALA 163 H -0.39 0.43 -0.40 -0.55 8.40 7.49 1dppG1 ALA 163 HA -0.46 0.02 0.34 -0.75 4.34 3.49 1dppG1 ALA 163 HB3 -0.71 0.04 0.05 -0.04 1.41 0.75 1dppG1 ASP 164 H -0.23 0.55 -0.09 -0.55 8.40 8.09 1dppG1 ASP 164 HA -0.04 0.00 0.44 -0.75 4.63 4.28 1dppG1 ASP 164 HB2 -0.07 0.12 0.25 -0.04 2.71 2.96 1dppG1 ASP 164 HB3 -0.03 -0.04 0.03 -0.04 2.70 2.61 1dppG1 ALA 165 H -0.04 0.59 -0.09 -0.55 8.40 8.32 1dppG1 ALA 165 HA 0.06 -0.00 0.36 -0.75 4.34 4.00 1dppG1 ALA 165 HB3 0.19 0.04 0.10 -0.04 1.41 1.70 1dppG1 MET 166 H -0.18 0.62 -0.10 -0.55 8.47 8.27 1dppG1 MET 166 HA -0.02 0.02 0.26 -0.75 4.52 4.02 1dppG1 MET 166 HB2 -0.09 0.09 -0.03 -0.04 2.15 2.08 1dppG1 MET 166 HB3 -0.06 0.06 -0.31 -0.04 2.03 1.68 1dppG1 MET 166 HG2 -0.87 0.25 0.00 -0.04 2.63 1.97 1dppG1 MET 166 HG3 -0.50 -0.10 -0.12 -0.04 2.56 1.79 1dppG1 MET 166 HE3 0.02 0.03 -0.01 -0.04 2.10 2.10 1dppG1 MET 167 H -0.00 0.40 -0.49 -0.55 8.47 7.83 1dppG1 MET 167 HA -0.09 -0.03 0.42 -0.75 4.52 4.06 1dppG1 MET 167 HB2 0.01 0.15 0.27 -0.04 2.15 2.53 1dppG1 MET 167 HB3 -0.04 -0.02 0.02 -0.04 2.03 1.95 1dppG1 MET 167 HG2 -0.32 -0.02 -0.01 -0.04 2.63 2.24 1dppG1 MET 167 HG3 -0.07 -0.06 -0.01 -0.04 2.56 2.37 1dppG1 MET 167 HE3 -0.37 -0.00 -0.03 -0.04 2.10 1.66 1dppG1 LYS 168 H -0.01 0.58 -0.00 -0.55 8.42 8.43 1dppG1 LYS 168 HA -0.01 0.03 0.44 -0.75 4.32 4.02 1dppG1 LYS 168 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 1dppG1 LYS 168 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1dppG1 LYS 168 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1dppG1 LYS 168 HG3 -0.01 0.06 0.06 -0.04 1.46 1.54 1dppG1 LYS 168 HD2 0.02 0.00 -0.06 -0.04 1.69 1.62 1dppG1 LYS 168 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1dppG1 LYS 168 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1dppG1 LYS 168 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1dppG1 ALA 169 H 0.01 0.55 -0.05 -0.55 8.40 8.36 1dppG1 ALA 169 HA 0.02 0.04 0.39 -0.75 4.34 4.04 1dppG1 ALA 169 HB3 0.03 -0.02 0.08 -0.04 1.41 1.45 1dppG1 GLY 170 H -0.01 0.28 -0.93 -0.55 8.43 7.21 1dppG1 GLY 170 HA2 -0.03 0.05 0.30 -0.51 4.01 3.82 1dppG1 GLY 170 HA3 -0.01 0.03 0.44 -0.51 4.01 3.96 1dppG1 THR 171 H -0.01 0.43 -0.23 -0.55 8.28 7.92 1dppG1 THR 171 HA 0.00 0.16 0.87 -0.75 4.39 4.67 1dppG1 THR 171 HB 0.02 -0.17 0.17 -0.04 4.32 4.30 1dppG1 THR 171 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 1dppG1 PRO 172 HA 0.13 0.05 0.20 -0.51 4.44 4.30 1dppG1 PRO 172 HB2 -0.07 0.01 -0.08 -0.04 2.28 2.10 1dppG1 PRO 172 HB3 -0.34 0.07 -0.03 -0.04 2.02 1.68 1dppG1 PRO 172 HG2 -0.03 -0.07 0.01 -0.04 2.03 1.90 1dppG1 PRO 172 HG3 -0.13 0.11 -0.02 -0.04 2.03 1.95 1dppG1 PRO 172 HD2 -0.03 0.25 -0.13 -0.04 3.68 3.73 1dppG1 PRO 172 HD3 -0.07 0.20 -0.13 -0.04 3.65 3.61 1dppG1 GLU 173 H 0.04 0.18 -0.32 -0.55 8.60 7.96 1dppG1 GLU 173 HA 0.09 0.05 0.29 -0.75 4.29 3.97 1dppG1 GLU 173 HB2 0.05 0.05 -0.02 -0.04 2.09 2.13 1dppG1 GLU 173 HB3 0.07 0.02 0.03 -0.04 1.99 2.06 1dppG1 GLU 173 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1dppG1 GLU 173 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 1dppG1 LYS 174 H 0.04 0.44 -0.31 -0.55 8.42 8.03 1dppG1 LYS 174 HA 0.09 -0.03 0.30 -0.75 4.32 3.92 1dppG1 LYS 174 HB2 0.00 0.18 0.09 -0.04 1.87 2.10 1dppG1 LYS 174 HB3 0.11 0.00 0.05 -0.04 1.79 1.91 1dppG1 LYS 174 HG2 0.08 -0.03 0.01 -0.04 1.46 1.48 1dppG1 LYS 174 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 1dppG1 LYS 174 HD2 0.05 0.07 0.04 -0.04 1.69 1.81 1dppG1 LYS 174 HD3 0.09 -0.03 0.01 -0.04 1.68 1.71 1dppG1 LYS 174 HE2 0.06 -0.02 -0.00 -0.04 2.99 2.98 1dppG1 LYS 174 HE3 0.05 -0.01 0.01 -0.04 2.99 2.99 1dppG1 LEU 175 H -0.04 0.50 -0.43 -0.55 8.37 7.86 1dppG1 LEU 175 HA -0.24 0.07 0.29 -0.75 4.35 3.72 1dppG1 LEU 175 HB2 -0.39 -0.04 0.03 -0.04 1.64 1.20 1dppG1 LEU 175 HB3 -0.08 0.17 0.07 -0.04 1.64 1.76 1dppG1 LEU 175 HG -0.08 0.02 -0.32 -0.04 1.64 1.22 1dppG1 LEU 175 HD13 -0.16 -0.03 -0.03 -0.04 0.93 0.67 1dppG1 LEU 175 HD23 -0.58 -0.01 -0.08 -0.04 0.89 0.18 1dppG1 ASP 176 H 0.08 0.40 -0.21 -0.55 8.40 8.12 1dppG1 ASP 176 HA 0.15 0.10 0.51 -0.75 4.63 4.64 1dppG1 ASP 176 HB2 0.11 0.11 0.04 -0.04 2.71 2.93 1dppG1 ASP 176 HB3 0.13 -0.09 0.01 -0.04 2.70 2.71 1dppG1 LEU 177 H 0.14 0.20 -0.22 -0.55 8.37 7.94 1dppG1 LEU 177 HA 0.27 0.09 0.92 -0.75 4.35 4.88 1dppG1 LEU 177 HB2 0.13 -0.03 -0.04 -0.04 1.64 1.65 1dppG1 LEU 177 HB3 0.16 -0.00 -0.06 -0.04 1.64 1.70 1dppG1 LEU 177 HG 0.17 -0.00 -0.03 -0.04 1.64 1.73 1dppG1 LEU 177 HD13 0.12 -0.02 -0.22 -0.04 0.93 0.78 1dppG1 LEU 177 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.87 1dppG1 ASN 178 H 0.16 0.74 0.01 -0.55 8.53 8.89 1dppG1 ASN 178 HA 0.01 0.15 0.77 -0.75 4.76 4.93 1dppG1 ASN 178 HB2 0.20 0.02 0.18 -0.04 2.88 3.24 1dppG1 ASN 178 HB3 0.07 -0.02 0.05 -0.04 2.79 2.85 1dppG1 ASN 178 HD21 0.08 -0.05 -0.10 -0.04 7.03 6.92 1dppG1 ASN 178 HD22 0.04 0.13 -0.07 -0.04 7.74 7.80 1dppG1 PRO 179 HA 0.22 0.07 0.39 -0.51 4.44 4.61 1dppG1 PRO 179 HB2 0.01 -0.01 -0.11 -0.04 2.28 2.13 1dppG1 PRO 179 HB3 0.28 0.14 0.00 -0.04 2.02 2.41 1dppG1 PRO 179 HG2 -0.14 -0.03 0.11 -0.04 2.03 1.93 1dppG1 PRO 179 HG3 -0.34 0.04 0.04 -0.04 2.03 1.72 1dppG1 PRO 179 HD2 -0.19 0.06 0.15 -0.04 3.68 3.66 1dppG1 PRO 179 HD3 -0.08 0.22 -0.24 -0.04 3.65 3.51 1dppG1 ILE 180 H 0.15 0.24 0.15 -0.55 8.25 8.24 1dppG1 ILE 180 HA 0.03 0.17 0.81 -0.75 4.18 4.44 1dppG1 ILE 180 HB -0.40 -0.08 0.15 -0.04 1.89 1.53 1dppG1 ILE 180 HG12 -0.53 -0.07 -0.13 -0.04 1.49 0.72 1dppG1 ILE 180 HG13 -0.10 0.07 -0.20 -0.04 1.21 0.94 1dppG1 ILE 180 HG23 -0.04 -0.03 -0.07 -0.04 0.93 0.75 1dppG1 ILE 180 HD13 -0.57 0.01 -0.45 -0.04 0.88 -0.18 1dppG1 GLY 181 H -0.31 0.25 0.18 -0.55 8.43 8.00 1dppG1 GLY 181 HA2 0.37 0.13 0.93 -0.51 4.01 4.93 1dppG1 GLY 181 HA3 -0.45 0.23 0.43 -0.51 4.01 3.72 1dppG1 THR 182 H -0.20 0.08 0.29 -0.55 8.28 7.90 1dppG1 THR 182 HA -0.40 0.26 0.94 -0.75 4.39 4.44 1dppG1 THR 182 HB -0.18 0.05 0.10 -0.04 4.32 4.25 1dppG1 THR 182 HG23 -1.50 -0.03 -0.15 -0.04 1.22 -0.50 1dppG1 GLY 183 H -0.12 0.36 0.04 -0.55 8.43 8.17 1dppG1 GLY 183 HA2 0.21 0.00 0.15 -0.51 4.01 3.86 1dppG1 GLY 183 HA3 0.06 0.06 -0.13 -0.51 4.01 3.49 1dppG1 PRO 184 HA -1.04 0.03 0.44 -0.51 4.44 3.36 1dppG1 PRO 184 HB2 -0.82 0.01 0.08 -0.04 2.28 1.50 1dppG1 PRO 184 HB3 -1.27 0.00 0.13 -0.04 2.02 0.84 1dppG1 PRO 184 HG2 -0.13 0.11 0.17 -0.04 2.03 2.13 1dppG1 PRO 184 HG3 -0.21 -0.07 0.13 -0.04 2.03 1.83 1dppG1 PRO 184 HD2 -0.06 0.20 0.12 -0.04 3.68 3.90 1dppG1 PRO 184 HD3 -0.33 0.03 0.16 -0.04 3.65 3.47 1dppG1 PHE 185 H -0.04 0.55 -0.04 -0.55 8.34 8.26 1dppG1 PHE 185 HA -0.07 0.19 1.09 -0.75 4.62 5.07 1dppG1 PHE 185 HB2 -0.23 0.08 -0.04 -0.04 3.15 2.92 1dppG1 PHE 185 HB3 -0.11 -0.10 -0.08 -0.04 3.06 2.73 1dppG1 PHE 185 HD2 -0.06 0.04 -0.28 -0.04 7.28 6.93 1dppG1 PHE 185 HE2 0.03 -0.03 -0.27 -0.04 7.38 7.06 1dppG1 PHE 185 HZ 0.05 0.09 -0.15 -0.04 7.32 7.27 1dppG1 GLN 186 H 0.11 0.56 0.24 -0.55 8.47 8.84 1dppG1 GLN 186 HA -0.35 0.09 0.77 -0.75 4.36 4.11 1dppG1 GLN 186 HB2 -0.55 0.01 0.11 -0.04 2.15 1.69 1dppG1 GLN 186 HB3 -1.16 0.06 -0.14 -0.04 2.02 0.74 1dppG1 GLN 186 HG2 -0.05 0.12 -0.07 -0.04 2.40 2.36 1dppG1 GLN 186 HG3 -0.08 -0.03 -0.05 -0.04 2.39 2.20 1dppG1 GLN 186 HE21 0.03 -0.04 0.14 -0.04 6.97 7.06 1dppG1 GLN 186 HE22 -0.07 0.13 0.05 -0.04 7.69 7.76 1dppG1 LEU 187 H -0.04 0.16 0.11 -0.55 8.37 8.05 1dppG1 LEU 187 HA -0.13 0.03 0.52 -0.75 4.35 4.02 1dppG1 LEU 187 HB2 -0.14 0.02 0.16 -0.04 1.64 1.63 1dppG1 LEU 187 HB3 -0.19 0.02 0.06 -0.04 1.64 1.50 1dppG1 LEU 187 HG -0.51 0.03 0.01 -0.04 1.64 1.14 1dppG1 LEU 187 HD13 -0.58 -0.01 -0.05 -0.04 0.93 0.26 1dppG1 LEU 187 HD23 -0.37 -0.00 -0.12 -0.04 0.89 0.36 1dppG1 GLN 188 H -0.19 0.62 0.55 -0.55 8.47 8.91 1dppG1 GLN 188 HA -0.05 0.17 0.96 -0.75 4.36 4.68 1dppG1 GLN 188 HB2 -0.02 0.02 0.02 -0.04 2.15 2.13 1dppG1 GLN 188 HB3 -0.07 -0.00 0.04 -0.04 2.02 1.95 1dppG1 GLN 188 HG2 -0.03 -0.04 -0.14 -0.04 2.40 2.15 1dppG1 GLN 188 HG3 -0.01 0.00 0.04 -0.04 2.39 2.39 1dppG1 GLN 188 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1dppG1 GLN 188 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.59 1dppG1 GLN 189 H -0.15 0.40 0.39 -0.55 8.47 8.56 1dppG1 GLN 189 HA -0.04 0.14 0.75 -0.75 4.36 4.45 1dppG1 GLN 189 HB2 -0.04 0.11 -0.22 -0.04 2.15 1.96 1dppG1 GLN 189 HB3 -0.05 -0.05 0.02 -0.04 2.02 1.89 1dppG1 GLN 189 HG2 -0.03 -0.03 -0.21 -0.04 2.40 2.09 1dppG1 GLN 189 HG3 -0.02 0.03 0.05 -0.04 2.39 2.40 1dppG1 GLN 189 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1dppG1 GLN 189 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 1dppG1 TYR 190 H 0.04 0.24 0.15 -0.55 8.29 8.17 1dppG1 TYR 190 HA -0.06 0.23 1.13 -0.75 4.56 5.11 1dppG1 TYR 190 HB2 -0.08 0.05 -0.02 -0.04 3.06 2.97 1dppG1 TYR 190 HB3 -0.01 0.01 0.14 -0.04 2.98 3.07 1dppG1 TYR 190 HD2 0.14 0.07 0.01 -0.04 7.15 7.32 1dppG1 TYR 190 HE2 0.11 -0.01 -0.11 -0.04 6.85 6.80 1dppG1 GLN 191 H -0.11 0.80 0.31 -0.55 8.47 8.92 1dppG1 GLN 191 HA -0.27 0.11 0.88 -0.75 4.36 4.33 1dppG1 GLN 191 HB2 -0.09 -0.12 0.28 -0.04 2.15 2.18 1dppG1 GLN 191 HB3 -0.11 0.06 0.07 -0.04 2.02 2.00 1dppG1 GLN 191 HG2 -0.07 0.03 -0.02 -0.04 2.40 2.29 1dppG1 GLN 191 HG3 -0.07 -0.06 -0.17 -0.04 2.39 2.06 1dppG1 GLN 191 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 1dppG1 GLN 191 HE22 -0.03 -0.01 -0.10 -0.04 7.69 7.51 1dppG1 LYS 192 H -0.44 0.18 0.11 -0.55 8.42 7.72 1dppG1 LYS 192 HA -0.51 -0.02 0.32 -0.75 4.32 3.36 1dppG1 LYS 192 HB2 -0.10 0.01 0.10 -0.04 1.87 1.83 1dppG1 LYS 192 HB3 -0.04 0.00 0.00 -0.04 1.79 1.72 1dppG1 LYS 192 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1dppG1 LYS 192 HG3 -0.10 0.03 0.05 -0.04 1.46 1.40 1dppG1 LYS 192 HD2 -0.23 -0.13 0.22 -0.04 1.69 1.51 1dppG1 LYS 192 HD3 -0.07 0.01 0.08 -0.04 1.68 1.65 1dppG1 LYS 192 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 1dppG1 LYS 192 HE3 -0.12 0.03 0.05 -0.04 2.99 2.90 1dppG1 ASP 193 H 0.12 0.09 0.14 -0.55 8.40 8.21 1dppG1 ASP 193 HA 0.10 -0.05 0.29 -0.75 4.63 4.22 1dppG1 ASP 193 HB2 0.01 0.16 0.03 -0.04 2.71 2.87 1dppG1 ASP 193 HB3 0.03 -0.02 0.18 -0.04 2.70 2.86 1dppG1 SER 194 H 0.02 0.30 -0.22 -0.55 8.46 8.02 1dppG1 SER 194 HA 0.01 0.21 0.98 -0.75 4.49 4.93 1dppG1 SER 194 HB2 -0.03 0.09 -0.24 -0.04 3.95 3.73 1dppG1 SER 194 HB3 -0.04 -0.09 0.09 -0.04 3.93 3.85 1dppG1 ARG 195 H 0.00 0.33 0.31 -0.55 8.46 8.55 1dppG1 ARG 195 HA 0.10 0.38 1.07 -0.75 4.34 5.14 1dppG1 ARG 195 HB2 0.01 -0.09 0.03 -0.04 1.90 1.81 1dppG1 ARG 195 HB3 0.03 0.04 0.02 -0.04 1.80 1.85 1dppG1 ARG 195 HG2 0.03 0.07 0.09 -0.04 1.67 1.82 1dppG1 ARG 195 HG3 0.01 -0.07 -0.47 -0.04 1.67 1.10 1dppG1 ARG 195 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.06 1dppG1 ARG 195 HD3 0.01 0.02 -0.06 -0.04 3.22 3.14 1dppG1 ILE 196 H 0.13 0.57 0.41 -0.55 8.25 8.81 1dppG1 ILE 196 HA 0.06 0.19 1.11 -0.75 4.18 4.79 1dppG1 ILE 196 HB -0.09 -0.08 0.20 -0.04 1.89 1.88 1dppG1 ILE 196 HG12 0.47 0.01 -0.08 -0.04 1.49 1.85 1dppG1 ILE 196 HG13 0.28 -0.06 -0.24 -0.04 1.21 1.15 1dppG1 ILE 196 HG23 -0.49 0.02 0.02 -0.04 0.93 0.45 1dppG1 ILE 196 HD13 0.15 0.00 -0.01 -0.04 0.88 0.98 1dppG1 ARG 197 H -0.22 0.74 0.45 -0.55 8.46 8.88 1dppG1 ARG 197 HA -0.11 0.30 1.22 -0.75 4.34 5.00 1dppG1 ARG 197 HB2 -0.09 -0.14 0.19 -0.04 1.90 1.83 1dppG1 ARG 197 HB3 -0.05 0.09 0.06 -0.04 1.80 1.86 1dppG1 ARG 197 HG2 -0.02 0.05 -0.14 -0.04 1.67 1.52 1dppG1 ARG 197 HG3 -0.04 -0.05 -0.17 -0.04 1.67 1.36 1dppG1 ARG 197 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 1dppG1 ARG 197 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.09 1dppG1 TYR 198 H 0.02 0.84 0.46 -0.55 8.29 9.06 1dppG1 TYR 198 HA -0.06 0.15 1.08 -0.75 4.56 4.97 1dppG1 TYR 198 HB2 -0.27 -0.05 0.02 -0.04 3.06 2.72 1dppG1 TYR 198 HB3 -0.04 0.03 -0.09 -0.04 2.98 2.84 1dppG1 TYR 198 HD2 -0.22 0.02 -0.28 -0.04 7.15 6.63 1dppG1 TYR 198 HE2 -0.74 0.01 -0.08 -0.04 6.85 6.00 1dppG1 LYS 199 H 0.14 0.58 0.34 -0.55 8.42 8.92 1dppG1 LYS 199 HA 0.15 0.24 1.05 -0.75 4.32 5.00 1dppG1 LYS 199 HB2 0.06 -0.01 0.13 -0.04 1.87 2.01 1dppG1 LYS 199 HB3 0.08 0.12 0.13 -0.04 1.79 2.08 1dppG1 LYS 199 HG2 0.03 -0.11 -0.12 -0.04 1.46 1.23 1dppG1 LYS 199 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1dppG1 LYS 199 HD2 0.05 0.07 0.09 -0.04 1.69 1.86 1dppG1 LYS 199 HD3 0.07 0.10 0.12 -0.04 1.68 1.92 1dppG1 LYS 199 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.84 1dppG1 LYS 199 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1dppG1 ALA 200 H 0.15 0.49 0.30 -0.55 8.40 8.79 1dppG1 ALA 200 HA -0.15 0.08 0.68 -0.75 4.34 4.19 1dppG1 ALA 200 HB3 -0.04 0.07 0.18 -0.04 1.41 1.58 1dppG1 PHE 201 H -0.07 0.88 0.41 -0.55 8.34 9.01 1dppG1 PHE 201 HA -0.04 -0.02 0.62 -0.75 4.62 4.43 1dppG1 PHE 201 HB2 -0.11 0.06 -0.21 -0.04 3.15 2.85 1dppG1 PHE 201 HB3 -0.06 0.05 0.08 -0.04 3.06 3.08 1dppG1 PHE 201 HD2 0.15 0.05 -0.11 -0.04 7.28 7.33 1dppG1 PHE 201 HE2 0.16 0.08 -0.23 -0.04 7.38 7.36 1dppG1 PHE 201 HZ 0.18 0.09 -0.44 -0.04 7.32 7.11 1dppG1 ASP 202 H -0.09 0.12 0.17 -0.55 8.40 8.06 1dppG1 ASP 202 HA -0.13 0.17 0.48 -0.75 4.63 4.39 1dppG1 ASP 202 HB2 -0.14 -0.06 0.09 -0.04 2.71 2.55 1dppG1 ASP 202 HB3 -0.10 0.00 0.07 -0.04 2.70 2.63 1dppG1 GLY 203 H -1.24 0.04 -0.10 -0.55 8.43 6.57 1dppG1 GLY 203 HA2 -0.29 0.15 0.49 -0.51 4.01 3.86 1dppG1 GLY 203 HA3 -0.55 -0.06 0.26 -0.51 4.01 3.15 1dppG1 TYR 204 H -0.35 0.23 -0.80 -0.55 8.29 6.81 1dppG1 TYR 204 HA 0.27 0.07 0.30 -0.75 4.56 4.45 1dppG1 TYR 204 HB2 0.09 0.10 0.01 -0.04 3.06 3.21 1dppG1 TYR 204 HB3 -0.16 0.08 -0.05 -0.04 2.98 2.81 1dppG1 TYR 204 HD2 -0.08 0.24 -0.38 -0.04 7.15 6.90 1dppG1 TYR 204 HE2 -0.26 0.04 -0.12 -0.04 6.85 6.46 1dppG1 TRP 205 H -0.04 0.13 0.18 -0.55 7.97 7.70 1dppG1 TRP 205 HA -0.19 0.15 0.47 -0.75 4.62 4.30 1dppG1 TRP 205 HB2 -0.18 0.00 0.03 -0.04 3.23 3.05 1dppG1 TRP 205 HB3 -0.16 -0.08 0.18 -0.04 3.23 3.13 1dppG1 TRP 205 HD1 -0.10 0.15 0.09 -0.04 7.22 7.32 1dppG1 TRP 205 HE1 0.04 -0.02 -0.13 -0.04 10.20 10.05 1dppG1 TRP 205 HE3 -0.16 0.01 -0.28 -0.04 7.59 7.12 1dppG1 TRP 205 HZ2 0.00 -0.06 -0.11 -0.04 7.44 7.23 1dppG1 TRP 205 HZ3 -0.06 -0.01 -0.12 -0.04 7.13 6.90 1dppG1 TRP 205 HH2 -0.02 0.09 -0.07 -0.04 7.19 7.15 1dppG1 GLY 206 H -2.77 -0.00 -0.32 -0.55 8.43 4.79 1dppG1 GLY 206 HA2 -0.61 0.17 0.70 -0.51 4.01 3.76 1dppG1 GLY 206 HA3 -1.37 -0.06 0.26 -0.51 4.01 2.33 1dppG1 THR 207 H -0.24 0.06 0.06 -0.55 8.28 7.61 1dppG1 THR 207 HA -0.08 0.06 0.46 -0.75 4.39 4.08 1dppG1 THR 207 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 1dppG1 THR 207 HG23 -0.03 0.06 -0.07 -0.04 1.22 1.13 1dppG1 LYS 208 H -0.03 0.10 0.17 -0.55 8.42 8.10 1dppG1 LYS 208 HA -0.02 0.08 0.41 -0.75 4.32 4.03 1dppG1 LYS 208 HB2 -0.06 0.08 -0.05 -0.04 1.87 1.81 1dppG1 LYS 208 HB3 -0.05 0.11 0.13 -0.04 1.79 1.94 1dppG1 LYS 208 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 1dppG1 LYS 208 HG3 -0.04 0.08 0.14 -0.04 1.46 1.61 1dppG1 LYS 208 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 1dppG1 LYS 208 HD3 -0.03 -0.15 0.12 -0.04 1.68 1.58 1dppG1 LYS 208 HE2 -0.03 0.15 -0.22 -0.04 2.99 2.85 1dppG1 LYS 208 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.86 1dppG1 PRO 209 HA -0.06 0.20 0.64 -0.51 4.44 4.71 1dppG1 PRO 209 HB2 -0.06 -0.01 0.11 -0.04 2.28 2.28 1dppG1 PRO 209 HB3 -0.30 -0.13 0.23 -0.04 2.02 1.78 1dppG1 PRO 209 HG2 -0.31 0.09 0.17 -0.04 2.03 1.94 1dppG1 PRO 209 HG3 -1.12 0.01 0.09 -0.04 2.03 0.97 1dppG1 PRO 209 HD2 -0.26 0.12 0.30 -0.04 3.68 3.80 1dppG1 PRO 209 HD3 -0.46 0.06 0.25 -0.04 3.65 3.46 1dppG1 GLN 210 H 0.02 0.34 0.21 -0.55 8.47 8.50 1dppG1 GLN 210 HA 0.01 0.07 0.42 -0.75 4.36 4.11 1dppG1 GLN 210 HB2 0.04 0.15 0.13 -0.04 2.15 2.43 1dppG1 GLN 210 HB3 0.03 -0.08 0.15 -0.04 2.02 2.08 1dppG1 GLN 210 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1dppG1 GLN 210 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1dppG1 GLN 210 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 1dppG1 GLN 210 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1dppG1 ILE 211 H 0.10 0.08 -0.39 -0.55 8.25 7.49 1dppG1 ILE 211 HA 0.08 0.12 0.68 -0.75 4.18 4.30 1dppG1 ILE 211 HB 0.33 -0.02 0.01 -0.04 1.89 2.16 1dppG1 ILE 211 HG12 0.16 0.24 -0.04 -0.04 1.49 1.80 1dppG1 ILE 211 HG13 0.13 -0.09 -0.10 -0.04 1.21 1.12 1dppG1 ILE 211 HG23 0.10 -0.07 -0.20 -0.04 0.93 0.72 1dppG1 ILE 211 HD13 0.07 -0.02 -0.23 -0.04 0.88 0.65 1dppG1 ASP 212 H 0.07 0.55 0.33 -0.55 8.40 8.80 1dppG1 ASP 212 HA 0.07 0.07 0.63 -0.75 4.63 4.65 1dppG1 ASP 212 HB2 0.04 0.05 0.10 -0.04 2.71 2.87 1dppG1 ASP 212 HB3 0.04 -0.14 0.09 -0.04 2.70 2.66 1dppG1 THR 213 H 0.09 0.46 0.11 -0.55 8.28 8.39 1dppG1 THR 213 HA 0.12 0.27 1.06 -0.75 4.39 5.09 1dppG1 THR 213 HB 0.04 -0.10 0.04 -0.04 4.32 4.25 1dppG1 THR 213 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 1dppG1 LEU 214 H 0.06 0.64 0.28 -0.55 8.37 8.81 1dppG1 LEU 214 HA -0.04 0.22 1.02 -0.75 4.35 4.79 1dppG1 LEU 214 HB2 -0.51 0.06 -0.10 -0.04 1.64 1.04 1dppG1 LEU 214 HB3 -0.33 -0.05 0.07 -0.04 1.64 1.28 1dppG1 LEU 214 HG 0.14 -0.04 -0.29 -0.04 1.64 1.42 1dppG1 LEU 214 HD13 -0.27 0.03 -0.05 -0.04 0.93 0.60 1dppG1 LEU 214 HD23 -0.63 -0.00 -0.11 -0.04 0.89 0.10 1dppG1 VAL 215 H 0.05 0.61 0.42 -0.55 8.24 8.77 1dppG1 VAL 215 HA 0.11 0.34 1.31 -0.75 4.13 5.14 1dppG1 VAL 215 HB 0.05 -0.04 0.12 -0.04 2.12 2.20 1dppG1 VAL 215 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1dppG1 VAL 215 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1dppG1 PHE 216 H 0.30 0.65 0.39 -0.55 8.34 9.13 1dppG1 PHE 216 HA 0.14 0.24 0.97 -0.75 4.62 5.22 1dppG1 PHE 216 HB2 0.18 -0.06 0.26 -0.04 3.15 3.49 1dppG1 PHE 216 HB3 0.16 -0.04 -0.01 -0.04 3.06 3.13 1dppG1 PHE 216 HD2 0.24 -0.07 -0.30 -0.04 7.28 7.10 1dppG1 PHE 216 HE2 0.18 -0.04 -0.27 -0.04 7.38 7.21 1dppG1 PHE 216 HZ 0.07 0.19 -0.06 -0.04 7.32 7.48 1dppG1 SER 217 H 0.00 0.83 0.34 -0.55 8.46 9.09 1dppG1 SER 217 HA 0.05 0.18 0.95 -0.75 4.49 4.91 1dppG1 SER 217 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 1dppG1 SER 217 HB3 -0.05 -0.04 0.14 -0.04 3.93 3.94 1dppG1 ILE 218 H 0.07 0.59 0.08 -0.55 8.25 8.43 1dppG1 ILE 218 HA -0.01 -0.00 0.39 -0.75 4.18 3.81 1dppG1 ILE 218 HB 0.05 0.11 -0.13 -0.04 1.89 1.89 1dppG1 ILE 218 HG12 0.16 0.06 -0.19 -0.04 1.49 1.48 1dppG1 ILE 218 HG13 0.16 0.09 -0.27 -0.04 1.21 1.16 1dppG1 ILE 218 HG23 0.04 -0.04 -0.40 -0.04 0.93 0.50 1dppG1 ILE 218 HD13 0.21 -0.08 -0.21 -0.04 0.88 0.76 1dppG1 THR 219 H -0.10 0.61 0.19 -0.55 8.28 8.44 1dppG1 THR 219 HA -0.05 0.12 0.83 -0.75 4.39 4.54 1dppG1 THR 219 HB -0.11 0.04 0.09 -0.04 4.32 4.29 1dppG1 THR 219 HG23 -0.06 -0.03 -0.16 -0.04 1.22 0.93 1dppG1 PRO 220 HA -0.07 0.27 0.50 -0.51 4.44 4.62 1dppG1 PRO 220 HB2 -0.06 -0.01 0.10 -0.04 2.28 2.26 1dppG1 PRO 220 HB3 -0.04 0.01 0.12 -0.04 2.02 2.06 1dppG1 PRO 220 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.96 1dppG1 PRO 220 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 1dppG1 PRO 220 HD2 -0.03 0.15 0.17 -0.04 3.68 3.92 1dppG1 PRO 220 HD3 -0.02 0.14 -0.23 -0.04 3.65 3.50 1dppG1 ASP 221 H -0.05 0.11 -0.28 -0.55 8.40 7.63 1dppG1 ASP 221 HA -0.06 0.17 0.88 -0.75 4.63 4.86 1dppG1 ASP 221 HB2 -0.04 0.09 0.07 -0.04 2.71 2.79 1dppG1 ASP 221 HB3 -0.04 -0.04 0.15 -0.04 2.70 2.72 1dppG1 ALA 222 H -0.06 0.25 0.24 -0.55 8.40 8.29 1dppG1 ALA 222 HA -0.05 0.22 0.36 -0.75 4.34 4.12 1dppG1 ALA 222 HB3 -0.05 0.01 0.18 -0.04 1.41 1.51 1dppG1 SER 223 H -0.02 0.09 -0.13 -0.55 8.46 7.85 1dppG1 SER 223 HA 0.06 0.08 0.44 -0.75 4.49 4.31 1dppG1 SER 223 HB2 0.00 0.05 0.01 -0.04 3.95 3.98 1dppG1 SER 223 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 1dppG1 VAL 224 H -0.02 0.11 -0.26 -0.55 8.24 7.52 1dppG1 VAL 224 HA -0.03 0.04 0.45 -0.75 4.13 3.84 1dppG1 VAL 224 HB -0.04 0.15 0.08 -0.04 2.12 2.27 1dppG1 VAL 224 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 1dppG1 VAL 224 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 1dppG1 ARG 225 H -0.03 0.56 -0.13 -0.55 8.46 8.31 1dppG1 ARG 225 HA -0.06 0.02 0.34 -0.75 4.34 3.89 1dppG1 ARG 225 HB2 -0.04 0.09 0.13 -0.04 1.90 2.04 1dppG1 ARG 225 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.64 1dppG1 ARG 225 HG2 -0.11 -0.10 -0.00 -0.04 1.67 1.42 1dppG1 ARG 225 HG3 -0.08 0.05 -0.19 -0.04 1.67 1.41 1dppG1 ARG 225 HD2 -0.21 -0.00 0.03 -0.04 3.22 3.00 1dppG1 ARG 225 HD3 -0.18 0.10 -0.23 -0.04 3.22 2.87 1dppG1 TYR 226 H 0.10 0.44 -0.26 -0.55 8.29 8.01 1dppG1 TYR 226 HA -0.06 0.04 0.23 -0.75 4.56 4.02 1dppG1 TYR 226 HB2 -0.05 0.01 0.10 -0.04 3.06 3.08 1dppG1 TYR 226 HB3 -0.05 0.11 0.13 -0.04 2.98 3.13 1dppG1 TYR 226 HD2 -0.05 -0.02 0.02 -0.04 7.15 7.06 1dppG1 TYR 226 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.72 1dppG1 ALA 227 H -0.01 0.44 -0.19 -0.55 8.40 8.09 1dppG1 ALA 227 HA -0.22 -0.03 0.37 -0.75 4.34 3.70 1dppG1 ALA 227 HB3 -0.07 0.03 0.16 -0.04 1.41 1.48 1dppG1 LYS 228 H -0.05 0.73 -0.09 -0.55 8.42 8.45 1dppG1 LYS 228 HA -0.05 -0.06 0.20 -0.75 4.32 3.66 1dppG1 LYS 228 HB2 -0.05 0.17 0.07 -0.04 1.87 2.02 1dppG1 LYS 228 HB3 -0.05 -0.07 -0.16 -0.04 1.79 1.48 1dppG1 LYS 228 HG2 -0.04 -0.05 -0.04 -0.04 1.46 1.29 1dppG1 LYS 228 HG3 -0.05 0.01 -0.01 -0.04 1.46 1.37 1dppG1 LYS 228 HD2 -0.05 0.00 -0.13 -0.04 1.69 1.47 1dppG1 LYS 228 HD3 -0.05 0.03 -0.14 -0.04 1.68 1.48 1dppG1 LYS 228 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.84 1dppG1 LYS 228 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.79 1dppG1 LEU 229 H -0.01 0.50 -0.36 -0.55 8.37 7.95 1dppG1 LEU 229 HA -0.02 0.20 0.36 -0.75 4.35 4.14 1dppG1 LEU 229 HB2 0.11 0.08 0.08 -0.04 1.64 1.86 1dppG1 LEU 229 HB3 0.12 -0.04 -0.08 -0.04 1.64 1.61 1dppG1 LEU 229 HG -0.01 -0.04 -0.29 -0.04 1.64 1.26 1dppG1 LEU 229 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.69 1dppG1 LEU 229 HD23 -0.01 0.11 -0.15 -0.04 0.89 0.81 1dppG1 GLN 230 H -0.10 0.58 -0.04 -0.55 8.47 8.37 1dppG1 GLN 230 HA -0.05 -0.01 0.39 -0.75 4.36 3.94 1dppG1 GLN 230 HB2 -0.18 0.13 0.21 -0.04 2.15 2.27 1dppG1 GLN 230 HB3 -0.13 -0.08 0.05 -0.04 2.02 1.82 1dppG1 GLN 230 HG2 -0.21 -0.07 0.01 -0.04 2.40 2.09 1dppG1 GLN 230 HG3 -0.49 0.25 0.07 -0.04 2.39 2.19 1dppG1 GLN 230 HE21 -0.37 -0.05 -0.04 -0.04 6.97 6.47 1dppG1 GLN 230 HE22 -0.35 -0.00 -0.05 -0.04 7.69 7.25 1dppG1 LYS 231 H -0.07 0.45 -0.10 -0.55 8.42 8.14 1dppG1 LYS 231 HA -0.04 0.05 0.39 -0.75 4.32 3.96 1dppG1 LYS 231 HB2 -0.05 0.01 0.04 -0.04 1.87 1.83 1dppG1 LYS 231 HB3 -0.04 -0.03 0.14 -0.04 1.79 1.82 1dppG1 LYS 231 HG2 -0.06 -0.02 -0.03 -0.04 1.46 1.31 1dppG1 LYS 231 HG3 -0.07 0.09 -0.00 -0.04 1.46 1.44 1dppG1 LYS 231 HD2 -0.04 0.00 0.01 -0.04 1.69 1.61 1dppG1 LYS 231 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 1dppG1 LYS 231 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.80 1dppG1 LYS 231 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 1dppG1 ASN 232 H -0.03 0.40 -1.08 -0.55 8.53 7.27 1dppG1 ASN 232 HA -0.02 0.21 0.33 -0.75 4.76 4.52 1dppG1 ASN 232 HB2 -0.02 0.01 -0.04 -0.04 2.88 2.80 1dppG1 ASN 232 HB3 -0.02 0.06 0.05 -0.04 2.79 2.83 1dppG1 ASN 232 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.95 1dppG1 ASN 232 HD22 -0.01 0.01 0.08 -0.04 7.74 7.78 1dppG1 GLU 233 H -0.04 0.45 -0.35 -0.55 8.60 8.11 1dppG1 GLU 233 HA -0.03 0.08 0.52 -0.75 4.29 4.11 1dppG1 GLU 233 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 1dppG1 GLU 233 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 1dppG1 GLU 233 HG2 -0.03 0.04 -0.03 -0.04 2.34 2.28 1dppG1 GLU 233 HG3 -0.03 0.05 -0.07 -0.04 2.34 2.24 1dppG1 CYS 234 H -0.04 0.34 -0.34 -0.55 8.50 7.91 1dppG1 CYS 234 HA -0.05 0.14 0.61 -0.75 4.58 4.52 1dppG1 CYS 234 HB2 -0.06 -0.09 -0.33 -0.04 2.97 2.46 1dppG1 CYS 234 HB3 -0.07 0.01 -0.25 -0.04 2.97 2.61 1dppG1 GLN 235 H -0.06 0.57 0.31 -0.55 8.47 8.75 1dppG1 GLN 235 HA -0.03 0.20 0.95 -0.75 4.36 4.72 1dppG1 GLN 235 HB2 -0.06 -0.01 0.11 -0.04 2.15 2.15 1dppG1 GLN 235 HB3 -0.04 -0.05 0.10 -0.04 2.02 2.00 1dppG1 GLN 235 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 1dppG1 GLN 235 HG3 -0.02 0.05 -0.02 -0.04 2.39 2.35 1dppG1 GLN 235 HE21 -0.03 0.09 -0.25 -0.04 6.97 6.74 1dppG1 GLN 235 HE22 -0.02 0.10 -0.26 -0.04 7.69 7.47 1dppG1 VAL 236 H -0.04 0.27 0.22 -0.55 8.24 8.14 1dppG1 VAL 236 HA -0.06 0.32 0.93 -0.75 4.13 4.57 1dppG1 VAL 236 HB 0.21 -0.10 -0.04 -0.04 2.12 2.15 1dppG1 VAL 236 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.85 1dppG1 VAL 236 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.62 1dppG1 MET 237 H -0.05 0.57 0.21 -0.55 8.47 8.65 1dppG1 MET 237 HA -0.32 0.18 0.77 -0.75 4.52 4.39 1dppG1 MET 237 HB2 -0.17 0.09 0.05 -0.04 2.15 2.09 1dppG1 MET 237 HB3 -0.12 -0.04 -0.24 -0.04 2.03 1.59 1dppG1 MET 237 HG2 -0.06 -0.00 -0.11 -0.04 2.63 2.42 1dppG1 MET 237 HG3 -0.09 0.03 -0.31 -0.04 2.56 2.15 1dppG1 MET 237 HE3 -0.08 0.04 -0.17 -0.04 2.10 1.85 1dppG1 PRO 238 HA -0.23 0.22 0.90 -0.51 4.44 4.82 1dppG1 PRO 238 HB2 -1.66 -0.02 0.02 -0.04 2.28 0.58 1dppG1 PRO 238 HB3 -0.69 0.01 -0.03 -0.04 2.02 1.26 1dppG1 PRO 238 HG2 -0.40 0.04 -0.06 -0.04 2.03 1.57 1dppG1 PRO 238 HG3 -0.42 -0.12 0.03 -0.04 2.03 1.48 1dppG1 PRO 238 HD2 -0.40 0.29 0.27 -0.04 3.68 3.80 1dppG1 PRO 238 HD3 -0.66 0.08 0.07 -0.04 3.65 3.09 1dppG1 TYR 239 H -0.36 0.12 0.12 -0.55 8.29 7.63 1dppG1 TYR 239 HA 0.02 0.09 0.34 -0.75 4.56 4.26 1dppG1 TYR 239 HB2 -0.09 0.05 -0.08 -0.04 3.06 2.90 1dppG1 TYR 239 HB3 -0.08 0.01 -0.14 -0.04 2.98 2.73 1dppG1 TYR 239 HD2 -0.04 0.08 -0.11 -0.04 7.15 7.04 1dppG1 TYR 239 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1dppG1 PRO 240 HA -0.07 0.01 0.38 -0.51 4.44 4.25 1dppG1 PRO 240 HB2 -0.17 0.01 -0.18 -0.04 2.28 1.91 1dppG1 PRO 240 HB3 -0.11 0.04 -0.07 -0.04 2.02 1.84 1dppG1 PRO 240 HG2 0.01 -0.01 -0.06 -0.04 2.03 1.93 1dppG1 PRO 240 HG3 0.03 0.04 -0.09 -0.04 2.03 1.98 1dppG1 PRO 240 HD2 0.15 0.01 0.23 -0.04 3.68 4.02 1dppG1 PRO 240 HD3 0.03 0.20 0.04 -0.04 3.65 3.88 1dppG1 ASN 241 H -0.09 0.06 0.10 -0.55 8.53 8.06 1dppG1 ASN 241 HA -0.06 0.18 0.48 -0.75 4.76 4.60 1dppG1 ASN 241 HB2 -0.05 -0.01 0.10 -0.04 2.88 2.87 1dppG1 ASN 241 HB3 -0.07 -0.15 0.11 -0.04 2.79 2.64 1dppG1 ASN 241 HD21 -0.05 0.03 0.05 -0.04 7.03 7.02 1dppG1 ASN 241 HD22 -0.04 -0.11 0.05 -0.04 7.74 7.59 1dppG1 PRO 242 HA -0.12 0.08 0.35 -0.51 4.44 4.25 1dppG1 PRO 242 HB2 -0.05 -0.03 0.04 -0.04 2.28 2.20 1dppG1 PRO 242 HB3 -0.02 0.23 0.11 -0.04 2.02 2.30 1dppG1 PRO 242 HG2 -0.06 0.09 0.14 -0.04 2.03 2.17 1dppG1 PRO 242 HG3 0.01 0.06 0.12 -0.04 2.03 2.19 1dppG1 PRO 242 HD2 -0.07 0.02 0.22 -0.04 3.68 3.81 1dppG1 PRO 242 HD3 -0.05 0.25 0.28 -0.04 3.65 4.09 1dppG1 ALA 243 H -0.06 0.09 -0.23 -0.55 8.40 7.65 1dppG1 ALA 243 HA -0.05 0.11 0.42 -0.75 4.34 4.07 1dppG1 ALA 243 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.39 1dppG1 ASP 244 H -0.09 0.15 -0.27 -0.55 8.40 7.65 1dppG1 ASP 244 HA -0.07 -0.01 0.28 -0.75 4.63 4.08 1dppG1 ASP 244 HB2 -0.22 0.17 0.01 -0.04 2.71 2.63 1dppG1 ASP 244 HB3 -0.43 -0.03 0.05 -0.04 2.70 2.25 1dppG1 ILE 245 H -0.18 0.48 -0.58 -0.55 8.25 7.42 1dppG1 ILE 245 HA -0.29 0.01 0.25 -0.75 4.18 3.39 1dppG1 ILE 245 HB -0.25 0.03 0.10 -0.04 1.89 1.73 1dppG1 ILE 245 HG12 -0.27 0.12 0.07 -0.04 1.49 1.36 1dppG1 ILE 245 HG13 -0.53 0.02 0.02 -0.04 1.21 0.68 1dppG1 ILE 245 HG23 -0.50 -0.01 -0.14 -0.04 0.93 0.24 1dppG1 ILE 245 HD13 -0.62 -0.01 -0.16 -0.04 0.88 0.05 1dppG1 ALA 246 H -0.11 0.30 -0.10 -0.55 8.40 7.94 1dppG1 ALA 246 HA -0.06 0.03 0.29 -0.75 4.34 3.85 1dppG1 ALA 246 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1dppG1 ARG 247 H -0.04 0.13 -0.18 -0.55 8.46 7.82 1dppG1 ARG 247 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 1dppG1 ARG 247 HB2 0.08 0.11 0.11 -0.04 1.90 2.16 1dppG1 ARG 247 HB3 0.14 -0.02 0.02 -0.04 1.80 1.89 1dppG1 ARG 247 HG2 0.04 -0.01 0.03 -0.04 1.67 1.68 1dppG1 ARG 247 HG3 0.01 0.00 0.05 -0.04 1.67 1.70 1dppG1 ARG 247 HD2 0.16 -0.01 0.01 -0.04 3.22 3.33 1dppG1 ARG 247 HD3 0.16 0.00 -0.01 -0.04 3.22 3.33 1dppG1 MET 248 H -0.14 0.55 -0.09 -0.55 8.47 8.24 1dppG1 MET 248 HA 0.01 -0.07 0.31 -0.75 4.52 4.01 1dppG1 MET 248 HB2 -0.20 0.15 0.08 -0.04 2.15 2.14 1dppG1 MET 248 HB3 -0.13 -0.06 -0.06 -0.04 2.03 1.74 1dppG1 MET 248 HG2 -0.56 -0.06 -0.03 -0.04 2.63 1.94 1dppG1 MET 248 HG3 -0.69 0.06 0.03 -0.04 2.56 1.92 1dppG1 MET 248 HE3 -0.75 -0.04 -0.07 -0.04 2.10 1.20 1dppG1 LYS 249 H -0.06 0.53 -0.24 -0.55 8.42 8.10 1dppG1 LYS 249 HA -0.01 0.01 0.48 -0.75 4.32 4.04 1dppG1 LYS 249 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 1dppG1 LYS 249 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.72 1dppG1 LYS 249 HG2 -0.07 0.00 -0.03 -0.04 1.46 1.32 1dppG1 LYS 249 HG3 -0.07 -0.08 -0.13 -0.04 1.46 1.14 1dppG1 LYS 249 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1dppG1 LYS 249 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.57 1dppG1 LYS 249 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1dppG1 LYS 249 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 1dppG1 GLN 250 H -0.01 0.39 0.01 -0.55 8.47 8.32 1dppG1 GLN 250 HA 0.01 -0.04 0.29 -0.75 4.36 3.87 1dppG1 GLN 250 HB2 0.01 0.10 0.15 -0.04 2.15 2.37 1dppG1 GLN 250 HB3 0.01 -0.12 0.05 -0.04 2.02 1.92 1dppG1 GLN 250 HG2 -0.01 0.26 0.09 -0.04 2.40 2.70 1dppG1 GLN 250 HG3 0.00 -0.12 -0.02 -0.04 2.39 2.21 1dppG1 GLN 250 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1dppG1 GLN 250 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 1dppG1 ASP 251 H 0.03 0.50 -0.15 -0.55 8.40 8.23 1dppG1 ASP 251 HA 0.03 -0.13 0.47 -0.75 4.63 4.25 1dppG1 ASP 251 HB2 0.10 0.01 0.02 -0.04 2.71 2.80 1dppG1 ASP 251 HB3 0.06 0.15 0.14 -0.04 2.70 3.01 1dppG1 LYS 252 H 0.01 0.04 0.29 -0.55 8.42 8.21 1dppG1 LYS 252 HA 0.01 0.28 0.59 -0.75 4.32 4.44 1dppG1 LYS 252 HB2 0.01 -0.08 0.17 -0.04 1.87 1.92 1dppG1 LYS 252 HB3 0.01 -0.02 0.07 -0.04 1.79 1.80 1dppG1 LYS 252 HG2 0.01 -0.08 0.07 -0.04 1.46 1.42 1dppG1 LYS 252 HG3 0.01 0.05 0.08 -0.04 1.46 1.57 1dppG1 LYS 252 HD2 0.01 0.45 0.14 -0.04 1.69 2.25 1dppG1 LYS 252 HD3 0.01 -0.13 0.14 -0.04 1.68 1.66 1dppG1 LYS 252 HE2 0.01 -0.10 0.05 -0.04 2.99 2.91 1dppG1 LYS 252 HE3 0.01 0.01 0.05 -0.04 2.99 3.01 1dppG1 SER 253 H 0.02 0.02 -0.06 -0.55 8.46 7.89 1dppG1 SER 253 HA 0.01 0.13 0.71 -0.75 4.49 4.58 1dppG1 SER 253 HB2 0.00 0.00 0.17 -0.04 3.95 4.09 1dppG1 SER 253 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 1dppG1 ILE 254 H 0.03 0.23 -0.48 -0.55 8.25 7.47 1dppG1 ILE 254 HA 0.02 0.12 0.86 -0.75 4.18 4.43 1dppG1 ILE 254 HB 0.04 0.19 0.08 -0.04 1.89 2.16 1dppG1 ILE 254 HG12 0.07 -0.14 -0.22 -0.04 1.49 1.16 1dppG1 ILE 254 HG13 0.17 -0.04 -0.12 -0.04 1.21 1.19 1dppG1 ILE 254 HG23 0.00 -0.04 -0.31 -0.04 0.93 0.54 1dppG1 ILE 254 HD13 0.05 0.03 -0.25 -0.04 0.88 0.67 1dppG1 ASN 255 H 0.01 0.79 0.20 -0.55 8.53 8.99 1dppG1 ASN 255 HA 0.02 0.19 0.84 -0.75 4.76 5.05 1dppG1 ASN 255 HB2 0.02 -0.02 0.01 -0.04 2.88 2.85 1dppG1 ASN 255 HB3 0.02 0.06 0.19 -0.04 2.79 3.02 1dppG1 ASN 255 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.97 1dppG1 ASN 255 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 1dppG1 LEU 256 H 0.02 0.36 -0.05 -0.55 8.37 8.16 1dppG1 LEU 256 HA 0.03 -0.01 0.53 -0.75 4.35 4.15 1dppG1 LEU 256 HB2 -0.01 0.11 -0.15 -0.04 1.64 1.55 1dppG1 LEU 256 HB3 0.04 -0.00 0.07 -0.04 1.64 1.71 1dppG1 LEU 256 HG -0.07 -0.01 -0.17 -0.04 1.64 1.35 1dppG1 LEU 256 HD13 0.19 0.00 -0.34 -0.04 0.93 0.74 1dppG1 LEU 256 HD23 -0.01 -0.00 -0.23 -0.04 0.89 0.60 1dppG1 MET 257 H 0.07 0.61 0.26 -0.55 8.47 8.87 1dppG1 MET 257 HA 0.08 0.08 0.69 -0.75 4.52 4.62 1dppG1 MET 257 HB2 0.13 0.02 0.16 -0.04 2.15 2.42 1dppG1 MET 257 HB3 0.11 -0.05 0.02 -0.04 2.03 2.07 1dppG1 MET 257 HG2 0.08 -0.03 -0.11 -0.04 2.63 2.53 1dppG1 MET 257 HG3 0.07 0.23 0.04 -0.04 2.56 2.86 1dppG1 MET 257 HE3 0.10 -0.02 -0.01 -0.04 2.10 2.13 1dppG1 GLU 258 H 0.06 0.21 0.21 -0.55 8.60 8.53 1dppG1 GLU 258 HA -0.08 0.36 0.97 -0.75 4.29 4.79 1dppG1 GLU 258 HB2 -0.23 0.06 0.05 -0.04 2.09 1.93 1dppG1 GLU 258 HB3 0.18 0.00 -0.15 -0.04 1.99 1.99 1dppG1 GLU 258 HG2 0.01 -0.04 -0.11 -0.04 2.34 2.16 1dppG1 GLU 258 HG3 -0.13 -0.02 -0.28 -0.04 2.34 1.87 1dppG1 MET 259 H -0.23 0.65 0.28 -0.55 8.47 8.62 1dppG1 MET 259 HA -0.06 0.09 0.57 -0.75 4.52 4.36 1dppG1 MET 259 HB2 -0.03 0.07 -0.24 -0.04 2.15 1.91 1dppG1 MET 259 HB3 -0.05 -0.08 -0.12 -0.04 2.03 1.74 1dppG1 MET 259 HG2 -0.04 0.15 -0.02 -0.04 2.63 2.68 1dppG1 MET 259 HG3 -0.03 -0.02 0.08 -0.04 2.56 2.55 1dppG1 MET 259 HE3 -0.03 0.02 0.05 -0.04 2.10 2.11 1dppG1 PRO 260 HA -0.09 -0.02 0.63 -0.51 4.44 4.46 1dppG1 PRO 260 HB2 -0.05 0.06 0.03 -0.04 2.28 2.28 1dppG1 PRO 260 HB3 -0.06 0.01 0.11 -0.04 2.02 2.05 1dppG1 PRO 260 HG2 -0.04 0.04 0.11 -0.04 2.03 2.10 1dppG1 PRO 260 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 1dppG1 PRO 260 HD2 -0.04 0.12 0.24 -0.04 3.68 3.95 1dppG1 PRO 260 HD3 -0.05 0.12 0.16 -0.04 3.65 3.84 1dppG1 GLY 261 H -0.04 0.14 0.29 -0.55 8.43 8.28 1dppG1 GLY 261 HA2 0.00 0.10 0.51 -0.51 4.01 4.12 1dppG1 GLY 261 HA3 0.03 0.22 0.45 -0.51 4.01 4.20 1dppG1 LEU 262 H 0.06 0.23 0.08 -0.55 8.37 8.19 1dppG1 LEU 262 HA 0.01 0.11 0.70 -0.75 4.35 4.42 1dppG1 LEU 262 HB2 0.03 0.09 -0.02 -0.04 1.64 1.69 1dppG1 LEU 262 HB3 0.07 0.13 0.23 -0.04 1.64 2.02 1dppG1 LEU 262 HG 0.23 -0.16 0.09 -0.04 1.64 1.76 1dppG1 LEU 262 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.82 1dppG1 LEU 262 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1dppG1 ASN 263 H 0.13 0.23 -0.10 -0.55 8.53 8.24 1dppG1 ASN 263 HA 0.37 0.22 1.02 -0.75 4.76 5.61 1dppG1 ASN 263 HB2 0.31 0.05 0.16 -0.04 2.88 3.36 1dppG1 ASN 263 HB3 0.21 -0.04 -0.03 -0.04 2.79 2.88 1dppG1 ASN 263 HD21 0.13 0.19 -0.15 -0.04 7.03 7.16 1dppG1 ASN 263 HD22 0.16 -0.06 -0.21 -0.04 7.74 7.58 1dppG1 VAL 264 H 0.28 0.47 0.44 -0.55 8.24 8.87 1dppG1 VAL 264 HA 0.24 0.22 0.89 -0.75 4.13 4.73 1dppG1 VAL 264 HB 0.36 -0.12 -0.20 -0.04 2.12 2.12 1dppG1 VAL 264 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.96 1dppG1 VAL 264 HG23 0.49 0.03 -0.23 -0.04 0.95 1.20 1dppG1 GLY 265 H 0.07 0.36 0.33 -0.55 8.43 8.65 1dppG1 GLY 265 HA2 -0.20 0.15 1.09 -0.51 4.01 4.55 1dppG1 GLY 265 HA3 0.18 0.11 0.42 -0.51 4.01 4.22 1dppG1 TYR 266 H -0.41 0.83 0.35 -0.55 8.29 8.51 1dppG1 TYR 266 HA -0.02 0.12 0.71 -0.75 4.56 4.61 1dppG1 TYR 266 HB2 -0.06 0.07 -0.30 -0.04 3.06 2.73 1dppG1 TYR 266 HB3 -0.04 -0.05 -0.19 -0.04 2.98 2.66 1dppG1 TYR 266 HD2 -0.01 -0.00 -0.61 -0.04 7.15 6.48 1dppG1 TYR 266 HE2 -0.04 0.01 -0.26 -0.04 6.85 6.51 1dppG1 LEU 267 H 0.07 0.56 0.22 -0.55 8.37 8.68 1dppG1 LEU 267 HA 0.02 0.27 0.95 -0.75 4.35 4.84 1dppG1 LEU 267 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 1dppG1 LEU 267 HB3 -0.13 -0.05 0.16 -0.04 1.64 1.57 1dppG1 LEU 267 HG 0.00 0.10 -0.23 -0.04 1.64 1.48 1dppG1 LEU 267 HD13 0.07 0.00 -0.29 -0.04 0.93 0.67 1dppG1 LEU 267 HD23 0.18 -0.00 -0.12 -0.04 0.89 0.91 1dppG1 SER 268 H 0.04 0.63 0.28 -0.55 8.46 8.85 1dppG1 SER 268 HA -0.00 0.12 0.84 -0.75 4.49 4.69 1dppG1 SER 268 HB2 0.02 -0.04 -0.03 -0.04 3.95 3.86 1dppG1 SER 268 HB3 0.08 0.13 -0.31 -0.04 3.93 3.78 1dppG1 TYR 269 H 0.02 0.50 0.30 -0.55 8.29 8.55 1dppG1 TYR 269 HA 0.09 0.11 0.81 -0.75 4.56 4.81 1dppG1 TYR 269 HB2 -0.03 0.13 0.15 -0.04 3.06 3.26 1dppG1 TYR 269 HB3 -0.00 0.02 -0.02 -0.04 2.98 2.93 1dppG1 TYR 269 HD2 0.01 0.13 -0.17 -0.04 7.15 7.08 1dppG1 TYR 269 HE2 0.13 -0.00 -0.19 -0.04 6.85 6.75 1dppG1 ASN 270 H 0.17 0.77 0.22 -0.55 8.53 9.15 1dppG1 ASN 270 HA 0.10 0.11 0.51 -0.75 4.76 4.73 1dppG1 ASN 270 HB2 -0.22 -0.03 -0.10 -0.04 2.88 2.48 1dppG1 ASN 270 HB3 -0.10 -0.05 0.32 -0.04 2.79 2.92 1dppG1 ASN 270 HD21 -0.31 0.00 -0.01 -0.04 7.03 6.67 1dppG1 ASN 270 HD22 -0.73 0.52 0.05 -0.04 7.74 7.54 1dppG1 VAL 271 H 0.11 0.68 0.30 -0.55 8.24 8.78 1dppG1 VAL 271 HA 0.04 0.06 0.00 -0.75 4.13 3.47 1dppG1 VAL 271 HB 0.19 0.23 0.13 -0.04 2.12 2.63 1dppG1 VAL 271 HG13 0.19 -0.04 -0.16 -0.04 0.97 0.92 1dppG1 VAL 271 HG23 0.16 -0.03 0.04 -0.04 0.95 1.08 1dppG1 GLN 272 H -0.01 0.19 -0.69 -0.55 8.47 7.41 1dppG1 GLN 272 HA -0.01 0.15 0.97 -0.75 4.36 4.71 1dppG1 GLN 272 HB2 -0.02 -0.07 0.21 -0.04 2.15 2.23 1dppG1 GLN 272 HB3 0.00 0.03 -0.03 -0.04 2.02 1.98 1dppG1 GLN 272 HG2 -0.01 0.02 -0.09 -0.04 2.40 2.27 1dppG1 GLN 272 HG3 -0.05 0.04 -0.07 -0.04 2.39 2.27 1dppG1 GLN 272 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.87 1dppG1 GLN 272 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1dppG1 LYS 273 H -0.04 0.44 -0.22 -0.55 8.42 8.05 1dppG1 LYS 273 HA -0.06 0.09 0.78 -0.75 4.32 4.38 1dppG1 LYS 273 HB2 -0.07 0.16 0.28 -0.04 1.87 2.21 1dppG1 LYS 273 HB3 -0.06 -0.03 0.15 -0.04 1.79 1.81 1dppG1 LYS 273 HG2 -0.10 -0.03 -0.32 -0.04 1.46 0.97 1dppG1 LYS 273 HG3 -0.18 0.18 0.04 -0.04 1.46 1.46 1dppG1 LYS 273 HD2 -0.06 -0.09 0.01 -0.04 1.69 1.51 1dppG1 LYS 273 HD3 -0.06 -0.03 0.08 -0.04 1.68 1.62 1dppG1 LYS 273 HE2 -0.07 -0.13 0.00 -0.04 2.99 2.76 1dppG1 LYS 273 HE3 -0.12 0.06 0.02 -0.04 2.99 2.90 1dppG1 LYS 274 H -0.06 0.16 -0.04 -0.55 8.42 7.93 1dppG1 LYS 274 HA -0.12 -0.24 0.29 -0.75 4.32 3.50 1dppG1 LYS 274 HB2 -0.10 0.01 0.10 -0.04 1.87 1.83 1dppG1 LYS 274 HB3 -0.07 0.03 0.10 -0.04 1.79 1.81 1dppG1 LYS 274 HG2 -0.06 0.01 0.03 -0.04 1.46 1.40 1dppG1 LYS 274 HG3 -0.08 0.03 -0.08 -0.04 1.46 1.29 1dppG1 LYS 274 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 1dppG1 LYS 274 HD3 -0.09 0.04 -0.14 -0.04 1.68 1.44 1dppG1 LYS 274 HE2 -0.11 -0.03 0.01 -0.04 2.99 2.82 1dppG1 LYS 274 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 1dppG1 PRO 275 HA -0.19 -0.01 0.34 -0.51 4.44 4.07 1dppG1 PRO 275 HB2 -0.42 -0.01 0.11 -0.04 2.28 1.93 1dppG1 PRO 275 HB3 -0.39 0.06 0.10 -0.04 2.02 1.74 1dppG1 PRO 275 HG2 -0.84 0.04 -0.12 -0.04 2.03 1.07 1dppG1 PRO 275 HG3 -1.77 0.04 0.01 -0.04 2.03 0.27 1dppG1 PRO 275 HD2 -0.35 0.19 0.36 -0.04 3.68 3.84 1dppG1 PRO 275 HD3 -0.39 0.07 0.19 -0.04 3.65 3.48 1dppG1 LEU 276 H -0.16 0.59 -0.03 -0.55 8.37 8.22 1dppG1 LEU 276 HA -0.21 0.05 0.28 -0.75 4.35 3.72 1dppG1 LEU 276 HB2 -0.05 0.25 -0.10 -0.04 1.64 1.70 1dppG1 LEU 276 HB3 -0.06 -0.05 -0.13 -0.04 1.64 1.36 1dppG1 LEU 276 HG -0.11 0.06 -0.02 -0.04 1.64 1.52 1dppG1 LEU 276 HD13 0.08 -0.03 0.04 -0.04 0.93 0.98 1dppG1 LEU 276 HD23 -0.22 -0.03 -0.15 -0.04 0.89 0.45 1dppG1 ASP 277 H -0.10 -0.09 -0.73 -0.55 8.40 6.94 1dppG1 ASP 277 HA -0.01 0.33 0.46 -0.75 4.63 4.65 1dppG1 ASP 277 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.76 1dppG1 ASP 277 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.65 1dppG1 ASP 278 H -0.11 0.42 -0.38 -0.55 8.40 7.78 1dppG1 ASP 278 HA -0.05 0.10 0.75 -0.75 4.63 4.68 1dppG1 ASP 278 HB2 -0.09 0.04 0.07 -0.04 2.71 2.69 1dppG1 ASP 278 HB3 -0.12 0.01 0.18 -0.04 2.70 2.73 1dppG1 VAL 279 H -0.04 0.20 0.18 -0.55 8.24 8.04 1dppG1 VAL 279 HA -0.09 0.23 0.27 -0.75 4.13 3.79 1dppG1 VAL 279 HB -0.02 -0.10 0.12 -0.04 2.12 2.08 1dppG1 VAL 279 HG13 -0.04 0.04 0.00 -0.04 0.97 0.93 1dppG1 VAL 279 HG23 -0.01 0.02 0.13 -0.04 0.95 1.04 1dppG1 LYS 280 H -0.04 0.06 -0.20 -0.55 8.42 7.69 1dppG1 LYS 280 HA -0.01 0.04 0.30 -0.75 4.32 3.90 1dppG1 LYS 280 HB2 -0.04 -0.01 0.03 -0.04 1.87 1.82 1dppG1 LYS 280 HB3 -0.02 0.07 -0.02 -0.04 1.79 1.78 1dppG1 LYS 280 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 1dppG1 LYS 280 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.41 1dppG1 LYS 280 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1dppG1 LYS 280 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.62 1dppG1 LYS 280 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1dppG1 LYS 280 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1dppG1 VAL 281 H -0.10 0.22 -0.30 -0.55 8.24 7.51 1dppG1 VAL 281 HA -0.08 0.00 0.30 -0.75 4.13 3.59 1dppG1 VAL 281 HB -0.20 0.20 0.08 -0.04 2.12 2.17 1dppG1 VAL 281 HG13 -0.20 -0.02 -0.21 -0.04 0.97 0.50 1dppG1 VAL 281 HG23 -0.15 -0.03 0.02 -0.04 0.95 0.74 1dppG1 ARG 282 H -0.21 0.51 -0.10 -0.55 8.46 8.11 1dppG1 ARG 282 HA -0.73 -0.03 0.35 -0.75 4.34 3.17 1dppG1 ARG 282 HB2 -0.22 0.06 0.13 -0.04 1.90 1.84 1dppG1 ARG 282 HB3 -0.30 0.13 0.05 -0.04 1.80 1.63 1dppG1 ARG 282 HG2 -0.52 -0.13 0.00 -0.04 1.67 0.99 1dppG1 ARG 282 HG3 -0.23 0.03 -0.08 -0.04 1.67 1.34 1dppG1 ARG 282 HD2 -0.14 0.24 -0.02 -0.04 3.22 3.27 1dppG1 ARG 282 HD3 -0.03 -0.08 0.04 -0.04 3.22 3.11 1dppG1 GLN 283 H -0.15 0.71 -0.11 -0.55 8.47 8.37 1dppG1 GLN 283 HA -0.41 0.02 0.39 -0.75 4.36 3.61 1dppG1 GLN 283 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 1dppG1 GLN 283 HB3 0.05 -0.11 0.03 -0.04 2.02 1.95 1dppG1 GLN 283 HG2 -0.15 0.01 -0.00 -0.04 2.40 2.22 1dppG1 GLN 283 HG3 -0.09 0.20 -0.01 -0.04 2.39 2.45 1dppG1 GLN 283 HE21 0.12 -0.12 0.03 -0.04 6.97 6.96 1dppG1 GLN 283 HE22 0.12 0.20 0.06 -0.04 7.69 8.03 1dppG1 ALA 284 H -0.05 0.61 -0.17 -0.55 8.40 8.25 1dppG1 ALA 284 HA 0.14 -0.09 0.35 -0.75 4.34 3.99 1dppG1 ALA 284 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1dppG1 LEU 285 H -0.13 0.69 -0.13 -0.55 8.37 8.25 1dppG1 LEU 285 HA -0.04 -0.03 0.28 -0.75 4.35 3.80 1dppG1 LEU 285 HB2 -0.25 0.18 0.08 -0.04 1.64 1.60 1dppG1 LEU 285 HB3 0.18 -0.09 -0.06 -0.04 1.64 1.64 1dppG1 LEU 285 HG -0.29 0.15 -0.01 -0.04 1.64 1.45 1dppG1 LEU 285 HD13 -0.51 -0.02 -0.12 -0.04 0.93 0.24 1dppG1 LEU 285 HD23 -1.26 -0.03 -0.09 -0.04 0.89 -0.53 1dppG1 THR 286 H -0.02 0.45 -0.39 -0.55 8.28 7.77 1dppG1 THR 286 HA 0.17 -0.02 0.46 -0.75 4.39 4.24 1dppG1 THR 286 HB -0.51 0.14 0.24 -0.04 4.32 4.14 1dppG1 THR 286 HG23 -0.35 -0.03 -0.06 -0.04 1.22 0.74 1dppG1 TYR 287 H -0.00 0.71 0.09 -0.55 8.29 8.53 1dppG1 TYR 287 HA 0.12 0.14 0.38 -0.75 4.56 4.44 1dppG1 TYR 287 HB2 0.03 0.13 0.11 -0.04 3.06 3.29 1dppG1 TYR 287 HB3 0.05 -0.14 -0.06 -0.04 2.98 2.79 1dppG1 TYR 287 HD2 0.06 0.20 -0.04 -0.04 7.15 7.33 1dppG1 TYR 287 HE2 0.17 -0.08 0.03 -0.04 6.85 6.93 1dppG1 ALA 288 H 0.27 0.57 -0.39 -0.55 8.40 8.30 1dppG1 ALA 288 HA 0.25 -0.10 0.32 -0.75 4.34 4.05 1dppG1 ALA 288 HB3 0.33 0.03 -0.01 -0.04 1.41 1.71 1dppG1 VAL 289 H 0.28 0.56 -0.45 -0.55 8.24 8.07 1dppG1 VAL 289 HA 0.07 0.04 0.72 -0.75 4.13 4.20 1dppG1 VAL 289 HB 0.09 0.14 0.14 -0.04 2.12 2.45 1dppG1 VAL 289 HG13 -0.09 -0.07 -0.27 -0.04 0.97 0.51 1dppG1 VAL 289 HG23 -0.01 0.07 -0.02 -0.04 0.95 0.95 1dppG1 ASN 290 H -0.21 0.20 0.12 -0.55 8.53 8.09 1dppG1 ASN 290 HA -0.50 0.10 0.68 -0.75 4.76 4.29 1dppG1 ASN 290 HB2 -1.56 0.13 0.14 -0.04 2.88 1.54 1dppG1 ASN 290 HB3 -0.41 0.01 0.24 -0.04 2.79 2.58 1dppG1 ASN 290 HD21 -0.14 0.01 0.03 -0.04 7.03 6.89 1dppG1 ASN 290 HD22 -0.23 0.09 0.07 -0.04 7.74 7.62 1dppG1 LYS 291 H -0.02 0.47 0.15 -0.55 8.42 8.48 1dppG1 LYS 291 HA -0.03 0.06 0.32 -0.75 4.32 3.91 1dppG1 LYS 291 HB2 0.02 0.19 0.12 -0.04 1.87 2.17 1dppG1 LYS 291 HB3 0.02 -0.04 0.15 -0.04 1.79 1.88 1dppG1 LYS 291 HG2 -0.00 -0.08 0.00 -0.04 1.46 1.34 1dppG1 LYS 291 HG3 0.00 -0.12 0.10 -0.04 1.46 1.40 1dppG1 LYS 291 HD2 -0.01 0.15 0.31 -0.04 1.69 2.10 1dppG1 LYS 291 HD3 0.01 -0.01 0.08 -0.04 1.68 1.73 1dppG1 LYS 291 HE2 0.04 -0.04 0.08 -0.04 2.99 3.04 1dppG1 LYS 291 HE3 0.02 -0.15 0.10 -0.04 2.99 2.92 1dppG1 ASP 292 H -0.02 0.15 -0.07 -0.55 8.40 7.91 1dppG1 ASP 292 HA 0.00 0.05 0.33 -0.75 4.63 4.26 1dppG1 ASP 292 HB2 -0.01 -0.00 0.09 -0.04 2.71 2.75 1dppG1 ASP 292 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 1dppG1 ALA 293 H -0.09 0.15 -0.30 -0.55 8.40 7.61 1dppG1 ALA 293 HA -0.03 0.03 0.32 -0.75 4.34 3.90 1dppG1 ALA 293 HB3 -0.10 0.06 0.09 -0.04 1.41 1.42 1dppG1 ILE 294 H -0.04 0.36 -0.28 -0.55 8.25 7.74 1dppG1 ILE 294 HA -0.01 -0.01 0.36 -0.75 4.18 3.76 1dppG1 ILE 294 HB 0.02 0.22 0.18 -0.04 1.89 2.27 1dppG1 ILE 294 HG12 -0.06 -0.06 -0.01 -0.04 1.49 1.32 1dppG1 ILE 294 HG13 -0.07 0.13 0.02 -0.04 1.21 1.25 1dppG1 ILE 294 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 1dppG1 ILE 294 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 1dppG1 ILE 295 H 0.05 0.55 0.01 -0.55 8.25 8.31 1dppG1 ILE 295 HA 0.30 -0.05 0.24 -0.75 4.18 3.92 1dppG1 ILE 295 HB 0.03 0.09 0.10 -0.04 1.89 2.07 1dppG1 ILE 295 HG12 0.01 0.30 0.02 -0.04 1.49 1.78 1dppG1 ILE 295 HG13 -0.02 -0.08 -0.03 -0.04 1.21 1.03 1dppG1 ILE 295 HG23 -0.03 -0.05 -0.14 -0.04 0.93 0.68 1dppG1 ILE 295 HD13 -0.10 0.02 -0.20 -0.04 0.88 0.56 1dppG1 LYS 296 H 0.03 0.57 -0.28 -0.55 8.42 8.19 1dppG1 LYS 296 HA 0.04 -0.04 0.44 -0.75 4.32 4.01 1dppG1 LYS 296 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1dppG1 LYS 296 HB3 0.01 0.11 0.14 -0.04 1.79 2.01 1dppG1 LYS 296 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 1dppG1 LYS 296 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 1dppG1 LYS 296 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1dppG1 LYS 296 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1dppG1 LYS 296 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1dppG1 LYS 296 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 1dppG1 ALA 297 H 0.01 0.60 0.06 -0.55 8.40 8.52 1dppG1 ALA 297 HA -0.01 0.07 0.49 -0.75 4.34 4.13 1dppG1 ALA 297 HB3 -0.02 -0.03 0.06 -0.04 1.41 1.38 1dppG1 VAL 298 H 0.01 0.73 0.06 -0.55 8.24 8.48 1dppG1 VAL 298 HA -0.11 0.13 0.77 -0.75 4.13 4.16 1dppG1 VAL 298 HB -0.13 0.05 0.04 -0.04 2.12 2.04 1dppG1 VAL 298 HG13 -0.43 -0.01 -0.21 -0.04 0.97 0.28 1dppG1 VAL 298 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.71 1dppG1 TYR 299 H 0.16 0.21 0.03 -0.55 8.29 8.14 1dppG1 TYR 299 HA 0.01 0.09 0.47 -0.75 4.56 4.37 1dppG1 TYR 299 HB2 0.02 0.21 0.12 -0.04 3.06 3.36 1dppG1 TYR 299 HB3 0.04 -0.16 -0.05 -0.04 2.98 2.77 1dppG1 TYR 299 HD2 0.02 0.02 -0.15 -0.04 7.15 7.00 1dppG1 TYR 299 HE2 0.02 0.05 -0.24 -0.04 6.85 6.64 1dppG1 GLN 300 H 0.10 0.37 -0.16 -0.55 8.47 8.24 1dppG1 GLN 300 HA 0.04 0.16 0.38 -0.75 4.36 4.18 1dppG1 GLN 300 HB2 0.00 0.07 -0.24 -0.04 2.15 1.94 1dppG1 GLN 300 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 1dppG1 GLN 300 HG2 -0.00 0.13 0.01 -0.04 2.40 2.50 1dppG1 GLN 300 HG3 -0.01 0.01 -0.58 -0.04 2.39 1.77 1dppG1 GLN 300 HE21 -0.04 -0.18 0.02 -0.04 6.97 6.73 1dppG1 GLN 300 HE22 -0.04 0.32 0.03 -0.04 7.69 7.96 1dppG1 GLY 301 H 0.08 0.14 -0.04 -0.55 8.43 8.07 1dppG1 GLY 301 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 1dppG1 GLY 301 HA3 0.05 0.10 0.39 -0.51 4.01 4.04 1dppG1 ALA 302 H 0.14 0.45 -0.73 -0.55 8.40 7.72 1dppG1 ALA 302 HA 0.31 0.10 0.64 -0.75 4.34 4.64 1dppG1 ALA 302 HB3 0.24 0.03 0.12 -0.04 1.41 1.76 1dppG1 GLY 303 H 0.13 0.09 -0.23 -0.55 8.43 7.86 1dppG1 GLY 303 HA2 0.01 0.15 0.84 -0.51 4.01 4.51 1dppG1 GLY 303 HA3 -0.16 -0.01 0.26 -0.51 4.01 3.60 1dppG1 VAL 304 H -0.11 0.65 0.33 -0.55 8.24 8.55 1dppG1 VAL 304 HA -0.05 0.13 0.94 -0.75 4.13 4.39 1dppG1 VAL 304 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1dppG1 VAL 304 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 1dppG1 VAL 304 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 1dppG1 SER 305 H -0.03 0.07 0.16 -0.55 8.46 8.12 1dppG1 SER 305 HA -0.08 0.18 0.50 -0.75 4.49 4.34 1dppG1 SER 305 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.96 1dppG1 SER 305 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 1dppG1 ALA 306 H -0.09 0.63 0.25 -0.55 8.40 8.64 1dppG1 ALA 306 HA -0.02 0.11 0.88 -0.75 4.34 4.57 1dppG1 ALA 306 HB3 -0.53 -0.01 -0.26 -0.04 1.41 0.57 1dppG1 LYS 307 H 0.09 0.02 0.14 -0.55 8.42 8.12 1dppG1 LYS 307 HA 0.03 0.26 0.91 -0.75 4.32 4.76 1dppG1 LYS 307 HB2 0.04 -0.00 0.00 -0.04 1.87 1.87 1dppG1 LYS 307 HB3 0.05 -0.00 -0.12 -0.04 1.79 1.68 1dppG1 LYS 307 HG2 0.13 -0.05 -0.01 -0.04 1.46 1.49 1dppG1 LYS 307 HG3 -0.02 0.01 -0.24 -0.04 1.46 1.17 1dppG1 LYS 307 HD2 -0.02 0.14 -0.13 -0.04 1.69 1.64 1dppG1 LYS 307 HD3 0.05 -0.10 -0.02 -0.04 1.68 1.57 1dppG1 LYS 307 HE2 0.21 -0.08 -0.01 -0.04 2.99 3.06 1dppG1 LYS 307 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1dppG1 ASN 308 H 0.07 0.03 0.11 -0.55 8.53 8.19 1dppG1 ASN 308 HA -0.05 0.23 0.85 -0.75 4.76 5.03 1dppG1 ASN 308 HB2 -0.26 0.09 0.03 -0.04 2.88 2.70 1dppG1 ASN 308 HB3 -0.16 -0.18 0.05 -0.04 2.79 2.45 1dppG1 ASN 308 HD21 -0.39 0.34 0.03 -0.04 7.03 6.97 1dppG1 ASN 308 HD22 -1.29 -0.07 -0.10 -0.04 7.74 6.25 1dppG1 LEU 309 H -0.04 0.14 0.04 -0.55 8.37 7.97 1dppG1 LEU 309 HA -0.06 0.09 0.24 -0.75 4.35 3.87 1dppG1 LEU 309 HB2 -0.14 0.01 0.01 -0.04 1.64 1.48 1dppG1 LEU 309 HB3 -0.38 -0.05 -0.16 -0.04 1.64 1.01 1dppG1 LEU 309 HG -0.37 0.05 -0.17 -0.04 1.64 1.10 1dppG1 LEU 309 HD13 -0.05 -0.01 -0.33 -0.04 0.93 0.50 1dppG1 LEU 309 HD23 0.04 0.00 -0.16 -0.04 0.89 0.73 1dppG1 ILE 310 H -0.14 -0.02 -0.25 -0.55 8.25 7.29 1dppG1 ILE 310 HA -0.67 0.16 0.47 -0.75 4.18 3.38 1dppG1 ILE 310 HB -0.14 -0.06 -0.03 -0.04 1.89 1.62 1dppG1 ILE 310 HG12 -0.98 -0.04 -0.18 -0.04 1.49 0.25 1dppG1 ILE 310 HG13 -0.42 -0.05 -0.12 -0.04 1.21 0.58 1dppG1 ILE 310 HG23 -0.08 -0.01 -0.26 -0.04 0.93 0.55 1dppG1 ILE 310 HD13 -1.08 0.02 -0.12 -0.04 0.88 -0.34 1dppG1 PRO 311 HA -0.93 0.18 0.59 -0.51 4.44 3.78 1dppG1 PRO 311 HB2 -0.37 0.01 0.05 -0.04 2.28 1.93 1dppG1 PRO 311 HB3 -0.56 0.21 0.10 -0.04 2.02 1.72 1dppG1 PRO 311 HG2 -0.23 -0.08 -0.02 -0.04 2.03 1.66 1dppG1 PRO 311 HG3 -0.14 -0.03 -0.04 -0.04 2.03 1.78 1dppG1 PRO 311 HD2 -0.68 -0.04 0.09 -0.04 3.68 3.01 1dppG1 PRO 311 HD3 -0.36 0.29 -0.02 -0.04 3.65 3.52 1dppG1 PRO 312 HA -0.93 0.04 0.33 -0.51 4.44 3.38 1dppG1 PRO 312 HB2 -0.29 0.05 0.00 -0.04 2.28 1.99 1dppG1 PRO 312 HB3 -0.52 0.04 0.08 -0.04 2.02 1.57 1dppG1 PRO 312 HG2 -0.24 0.07 0.07 -0.04 2.03 1.90 1dppG1 PRO 312 HG3 -0.72 0.04 0.09 -0.04 2.03 1.40 1dppG1 PRO 312 HD2 -0.38 0.13 0.17 -0.04 3.68 3.56 1dppG1 PRO 312 HD3 -0.48 0.15 0.25 -0.04 3.65 3.53 1dppG1 THR 313 H -0.21 0.08 -0.51 -0.55 8.28 7.09 1dppG1 THR 313 HA -0.07 0.10 0.44 -0.75 4.39 4.10 1dppG1 THR 313 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 1dppG1 THR 313 HG23 -0.09 -0.00 -0.04 -0.04 1.22 1.04 1dppG1 MET 314 H -0.10 0.55 -0.39 -0.55 8.47 7.99 1dppG1 MET 314 HA -0.04 0.15 0.76 -0.75 4.52 4.65 1dppG1 MET 314 HB2 -0.19 0.29 0.04 -0.04 2.15 2.24 1dppG1 MET 314 HB3 -0.28 -0.16 -0.10 -0.04 2.03 1.45 1dppG1 MET 314 HG2 -0.14 0.09 -0.15 -0.04 2.63 2.39 1dppG1 MET 314 HG3 -0.42 0.00 -0.09 -0.04 2.56 2.01 1dppG1 MET 314 HE3 -0.13 -0.01 -0.08 -0.04 2.10 1.84 1dppG1 TRP 315 H -0.10 0.16 0.07 -0.55 7.97 7.55 1dppG1 TRP 315 HA 0.07 0.22 0.40 -0.75 4.62 4.56 1dppG1 TRP 315 HB2 0.18 0.01 0.21 -0.04 3.23 3.58 1dppG1 TRP 315 HB3 0.10 0.06 0.09 -0.04 3.23 3.43 1dppG1 TRP 315 HD1 0.09 0.07 0.11 -0.04 7.22 7.44 1dppG1 TRP 315 HE1 0.12 0.10 0.14 -0.04 10.20 10.52 1dppG1 TRP 315 HE3 0.04 0.04 0.22 -0.04 7.59 7.85 1dppG1 TRP 315 HZ2 0.14 -0.02 0.04 -0.04 7.44 7.56 1dppG1 TRP 315 HZ3 -0.09 -0.03 -0.13 -0.04 7.13 6.84 1dppG1 TRP 315 HH2 0.12 0.01 -0.02 -0.04 7.19 7.26 1dppG1 GLY 316 H 0.04 0.04 -0.40 -0.55 8.43 7.57 1dppG1 GLY 316 HA2 0.21 0.18 0.66 -0.51 4.01 4.55 1dppG1 GLY 316 HA3 -0.04 -0.07 0.14 -0.51 4.01 3.53 1dppG1 TYR 317 H 0.17 0.05 -0.01 -0.55 8.29 7.94 1dppG1 TYR 317 HA 0.01 -0.05 0.23 -0.75 4.56 4.00 1dppG1 TYR 317 HB2 -0.04 0.13 0.02 -0.04 3.06 3.13 1dppG1 TYR 317 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 1dppG1 TYR 317 HD2 -0.05 -0.04 -0.56 -0.04 7.15 6.46 1dppG1 TYR 317 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 1dppG1 ASN 318 H -0.25 0.13 0.12 -0.55 8.53 7.98 1dppG1 ASN 318 HA 0.03 0.12 0.77 -0.75 4.76 4.93 1dppG1 ASN 318 HB2 -0.03 0.09 0.21 -0.04 2.88 3.11 1dppG1 ASN 318 HB3 -0.11 -0.02 0.27 -0.04 2.79 2.89 1dppG1 ASN 318 HD21 -0.03 -0.03 -0.06 -0.04 7.03 6.87 1dppG1 ASN 318 HD22 -0.03 0.36 0.02 -0.04 7.74 8.05 1dppG1 ASP 319 H 0.12 0.26 0.06 -0.55 8.40 8.30 1dppG1 ASP 319 HA 0.15 0.17 0.52 -0.75 4.63 4.71 1dppG1 ASP 319 HB2 0.25 0.02 0.02 -0.04 2.71 2.97 1dppG1 ASP 319 HB3 0.11 -0.00 0.00 -0.04 2.70 2.76 1dppG1 ASP 320 H 0.00 -0.01 -0.31 -0.55 8.40 7.54 1dppG1 ASP 320 HA -0.00 0.10 0.37 -0.75 4.63 4.34 1dppG1 ASP 320 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 1dppG1 ASP 320 HB3 -0.02 0.02 0.00 -0.04 2.70 2.65 1dppG1 VAL 321 H -0.08 0.11 -0.40 -0.55 8.24 7.32 1dppG1 VAL 321 HA -0.18 -0.02 0.36 -0.75 4.13 3.53 1dppG1 VAL 321 HB -0.14 0.08 0.02 -0.04 2.12 2.04 1dppG1 VAL 321 HG13 -0.24 0.00 -0.27 -0.04 0.97 0.42 1dppG1 VAL 321 HG23 -0.11 -0.04 -0.07 -0.04 0.95 0.68 1dppG1 GLN 322 H -0.29 0.11 0.17 -0.55 8.47 7.91 1dppG1 GLN 322 HA -0.07 0.13 0.92 -0.75 4.36 4.58 1dppG1 GLN 322 HB2 -0.14 -0.05 0.15 -0.04 2.15 2.07 1dppG1 GLN 322 HB3 -0.06 0.04 0.03 -0.04 2.02 1.99 1dppG1 GLN 322 HG2 -0.07 0.14 -0.03 -0.04 2.40 2.40 1dppG1 GLN 322 HG3 -0.04 -0.07 0.01 -0.04 2.39 2.25 1dppG1 GLN 322 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 1dppG1 GLN 322 HE22 -0.03 0.21 -0.24 -0.04 7.69 7.59 1dppG1 ASP 323 H -0.01 0.09 0.10 -0.55 8.40 8.02 1dppG1 ASP 323 HA 0.10 0.07 0.39 -0.75 4.63 4.43 1dppG1 ASP 323 HB2 0.04 -0.05 0.09 -0.04 2.71 2.75 1dppG1 ASP 323 HB3 0.06 0.00 -0.00 -0.04 2.70 2.72 1dppG1 TYR 324 H 0.22 0.10 0.19 -0.55 8.29 8.26 1dppG1 TYR 324 HA 0.00 0.07 0.58 -0.75 4.56 4.46 1dppG1 TYR 324 HB2 -0.17 -0.01 0.10 -0.04 3.06 2.94 1dppG1 TYR 324 HB3 -0.53 0.07 0.04 -0.04 2.98 2.52 1dppG1 TYR 324 HD2 -0.71 -0.05 0.09 -0.04 7.15 6.44 1dppG1 TYR 324 HE2 -0.46 0.03 0.07 -0.04 6.85 6.45 1dppG1 THR 325 H 0.36 0.09 0.16 -0.55 8.28 8.34 1dppG1 THR 325 HA 0.18 0.16 0.86 -0.75 4.39 4.84 1dppG1 THR 325 HB 0.17 0.02 0.02 -0.04 4.32 4.49 1dppG1 THR 325 HG23 0.12 0.02 -0.08 -0.04 1.22 1.24 1dppG1 TYR 326 H 0.27 0.06 0.15 -0.55 8.29 8.22 1dppG1 TYR 326 HA 0.15 0.41 0.62 -0.75 4.56 4.99 1dppG1 TYR 326 HB2 0.08 -0.10 0.19 -0.04 3.06 3.19 1dppG1 TYR 326 HB3 0.08 -0.08 0.25 -0.04 2.98 3.19 1dppG1 TYR 326 HD2 0.08 0.13 -0.21 -0.04 7.15 7.11 1dppG1 TYR 326 HE2 0.06 0.17 -0.03 -0.04 6.85 7.01 1dppG1 ASP 327 H 0.15 0.58 0.08 -0.55 8.40 8.67 1dppG1 ASP 327 HA -0.22 0.13 0.72 -0.75 4.63 4.51 1dppG1 ASP 327 HB2 0.03 0.06 -0.32 -0.04 2.71 2.43 1dppG1 ASP 327 HB3 -0.12 0.03 0.09 -0.04 2.70 2.66 1dppG1 PRO 328 HA -0.01 0.13 0.30 -0.51 4.44 4.35 1dppG1 PRO 328 HB2 -0.11 -0.05 0.09 -0.04 2.28 2.17 1dppG1 PRO 328 HB3 -0.02 0.14 0.06 -0.04 2.02 2.16 1dppG1 PRO 328 HG2 -0.29 0.03 0.05 -0.04 2.03 1.78 1dppG1 PRO 328 HG3 -0.26 0.17 0.06 -0.04 2.03 1.96 1dppG1 PRO 328 HD2 -0.45 0.07 0.08 -0.04 3.68 3.34 1dppG1 PRO 328 HD3 -1.29 0.16 -0.23 -0.04 3.65 2.25 1dppG1 GLU 329 H -0.11 0.12 -0.23 -0.55 8.60 7.84 1dppG1 GLU 329 HA -0.05 0.09 0.32 -0.75 4.29 3.90 1dppG1 GLU 329 HB2 -0.08 -0.02 0.06 -0.04 2.09 2.01 1dppG1 GLU 329 HB3 -0.05 0.03 0.02 -0.04 1.99 1.94 1dppG1 GLU 329 HG2 -0.07 -0.02 0.05 -0.04 2.34 2.26 1dppG1 GLU 329 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 1dppG1 LYS 330 H -0.14 0.19 -0.15 -0.55 8.42 7.76 1dppG1 LYS 330 HA -0.13 -0.01 0.35 -0.75 4.32 3.78 1dppG1 LYS 330 HB2 -0.28 -0.06 0.11 -0.04 1.87 1.60 1dppG1 LYS 330 HB3 -0.53 0.16 0.10 -0.04 1.79 1.48 1dppG1 LYS 330 HG2 -0.65 0.05 -0.08 -0.04 1.46 0.73 1dppG1 LYS 330 HG3 -0.23 -0.07 0.09 -0.04 1.46 1.22 1dppG1 LYS 330 HD2 -0.22 -0.03 0.02 -0.04 1.69 1.41 1dppG1 LYS 330 HD3 -0.65 0.02 0.01 -0.04 1.68 1.02 1dppG1 LYS 330 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 1dppG1 LYS 330 HE3 -0.09 0.04 -0.01 -0.04 2.99 2.89 1dppG1 ALA 331 H -0.07 0.42 -0.33 -0.55 8.40 7.87 1dppG1 ALA 331 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 1dppG1 ALA 331 HB3 0.07 0.06 0.06 -0.04 1.41 1.56 1dppG1 LYS 332 H -0.02 0.58 0.01 -0.55 8.42 8.43 1dppG1 LYS 332 HA -0.01 0.09 0.32 -0.75 4.32 3.97 1dppG1 LYS 332 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1dppG1 LYS 332 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 1dppG1 LYS 332 HG2 -0.00 0.03 0.10 -0.04 1.46 1.55 1dppG1 LYS 332 HG3 -0.02 -0.13 -0.07 -0.04 1.46 1.20 1dppG1 LYS 332 HD2 -0.01 0.05 0.06 -0.04 1.69 1.75 1dppG1 LYS 332 HD3 0.00 0.10 0.10 -0.04 1.68 1.84 1dppG1 LYS 332 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 1dppG1 LYS 332 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1dppG1 ALA 333 H -0.04 0.53 -0.19 -0.55 8.40 8.15 1dppG1 ALA 333 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 1dppG1 ALA 333 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1dppG1 LEU 334 H -0.03 0.70 0.03 -0.55 8.37 8.52 1dppG1 LEU 334 HA -0.01 -0.05 0.43 -0.75 4.35 3.96 1dppG1 LEU 334 HB2 0.01 0.16 0.16 -0.04 1.64 1.93 1dppG1 LEU 334 HB3 0.01 -0.04 0.01 -0.04 1.64 1.57 1dppG1 LEU 334 HG -0.03 0.13 0.09 -0.04 1.64 1.78 1dppG1 LEU 334 HD13 0.12 0.00 -0.06 -0.04 0.93 0.96 1dppG1 LEU 334 HD23 0.02 -0.04 0.03 -0.04 0.89 0.85 1dppG1 LEU 335 H -0.00 0.66 -0.19 -0.55 8.37 8.29 1dppG1 LEU 335 HA 0.02 -0.03 0.30 -0.75 4.35 3.88 1dppG1 LEU 335 HB2 0.00 0.16 0.10 -0.04 1.64 1.86 1dppG1 LEU 335 HB3 0.03 0.09 -0.11 -0.04 1.64 1.61 1dppG1 LEU 335 HG 0.00 0.05 -0.01 -0.04 1.64 1.64 1dppG1 LEU 335 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.75 1dppG1 LEU 335 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.90 1dppG1 LYS 336 H -0.00 0.51 -0.32 -0.55 8.42 8.05 1dppG1 LYS 336 HA 0.00 -0.09 0.39 -0.75 4.32 3.87 1dppG1 LYS 336 HB2 -0.01 0.05 0.12 -0.04 1.87 2.00 1dppG1 LYS 336 HB3 -0.01 0.19 0.26 -0.04 1.79 2.19 1dppG1 LYS 336 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.26 1dppG1 LYS 336 HG3 -0.00 -0.07 0.04 -0.04 1.46 1.38 1dppG1 LYS 336 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 1dppG1 LYS 336 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.58 1dppG1 LYS 336 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 1dppG1 LYS 336 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1dppG1 GLU 337 H -0.01 0.62 0.07 -0.55 8.60 8.73 1dppG1 GLU 337 HA -0.01 -0.03 0.31 -0.75 4.29 3.81 1dppG1 GLU 337 HB2 -0.01 0.12 0.18 -0.04 2.09 2.34 1dppG1 GLU 337 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1dppG1 GLU 337 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 1dppG1 GLU 337 HG3 -0.01 0.16 0.06 -0.04 2.34 2.51 1dppG1 ALA 338 H -0.01 0.53 -0.37 -0.55 8.40 8.00 1dppG1 ALA 338 HA -0.03 0.02 0.49 -0.75 4.34 4.07 1dppG1 ALA 338 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.37 1dppG1 GLY 339 H -0.01 0.71 -0.36 -0.55 8.43 8.23 1dppG1 GLY 339 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1dppG1 GLY 339 HA3 -0.01 0.07 0.63 -0.51 4.01 4.18 1dppG1 LEU 340 H 0.01 0.69 0.04 -0.55 8.37 8.57 1dppG1 LEU 340 HA 0.04 0.17 0.89 -0.75 4.35 4.69 1dppG1 LEU 340 HB2 0.08 0.04 0.08 -0.04 1.64 1.80 1dppG1 LEU 340 HB3 0.20 -0.02 0.06 -0.04 1.64 1.85 1dppG1 LEU 340 HG -0.04 0.04 -0.54 -0.04 1.64 1.07 1dppG1 LEU 340 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.60 1dppG1 LEU 340 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.75 1dppG1 GLU 341 H 0.01 0.15 -0.16 -0.55 8.60 8.05 1dppG1 GLU 341 HA 0.01 0.09 0.24 -0.75 4.29 3.88 1dppG1 GLU 341 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1dppG1 GLU 341 HB3 0.00 0.01 0.00 -0.04 1.99 1.97 1dppG1 GLU 341 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1dppG1 GLU 341 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1dppG1 LYS 342 H 0.02 0.05 -0.14 -0.55 8.42 7.80 1dppG1 LYS 342 HA 0.00 0.05 0.43 -0.75 4.32 4.05 1dppG1 LYS 342 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1dppG1 LYS 342 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 1dppG1 LYS 342 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1dppG1 LYS 342 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 1dppG1 LYS 342 HD2 0.01 -0.11 -0.05 -0.04 1.69 1.50 1dppG1 LYS 342 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1dppG1 LYS 342 HE2 0.00 0.09 -0.10 -0.04 2.99 2.94 1dppG1 LYS 342 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 1dppG1 GLY 343 H 0.05 0.22 -0.67 -0.55 8.43 7.48 1dppG1 GLY 343 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 1dppG1 GLY 343 HA3 -0.08 0.42 0.72 -0.51 4.01 4.56 1dppG1 PHE 344 H -0.45 0.38 0.35 -0.55 8.34 8.07 1dppG1 PHE 344 HA -0.02 0.07 0.50 -0.75 4.62 4.41 1dppG1 PHE 344 HB2 -0.04 -0.06 0.19 -0.04 3.15 3.19 1dppG1 PHE 344 HB3 -0.05 0.13 -0.05 -0.04 3.06 3.05 1dppG1 PHE 344 HD2 -0.08 0.09 -0.32 -0.04 7.28 6.93 1dppG1 PHE 344 HE2 -0.19 0.00 -0.16 -0.04 7.38 7.00 1dppG1 PHE 344 HZ -0.30 0.00 -0.14 -0.04 7.32 6.84 1dppG1 SER 345 H 0.25 0.20 0.22 -0.55 8.46 8.58 1dppG1 SER 345 HA -0.00 0.33 1.13 -0.75 4.49 5.19 1dppG1 SER 345 HB2 0.09 -0.04 0.03 -0.04 3.95 3.99 1dppG1 SER 345 HB3 0.06 0.07 0.09 -0.04 3.93 4.12 1dppG1 ILE 346 H 0.10 0.56 0.33 -0.55 8.25 8.70 1dppG1 ILE 346 HA 0.15 0.14 0.69 -0.75 4.18 4.40 1dppG1 ILE 346 HB 0.18 0.06 0.03 -0.04 1.89 2.13 1dppG1 ILE 346 HG12 -0.01 -0.04 -0.28 -0.04 1.49 1.12 1dppG1 ILE 346 HG13 0.19 -0.07 -0.23 -0.04 1.21 1.06 1dppG1 ILE 346 HG23 0.21 0.02 -0.13 -0.04 0.93 0.99 1dppG1 ILE 346 HD13 -0.32 0.01 -0.19 -0.04 0.88 0.35 1dppG1 ASP 347 H 0.20 0.12 0.22 -0.55 8.40 8.39 1dppG1 ASP 347 HA 0.23 0.18 1.10 -0.75 4.63 5.38 1dppG1 ASP 347 HB2 0.38 0.04 0.13 -0.04 2.71 3.22 1dppG1 ASP 347 HB3 0.25 0.01 0.08 -0.04 2.70 2.99 1dppG1 LEU 348 H 0.29 0.70 0.30 -0.55 8.37 9.11 1dppG1 LEU 348 HA 0.36 0.18 0.81 -0.75 4.35 4.94 1dppG1 LEU 348 HB2 0.29 0.00 -0.29 -0.04 1.64 1.61 1dppG1 LEU 348 HB3 0.17 -0.11 0.03 -0.04 1.64 1.70 1dppG1 LEU 348 HG 0.22 0.06 -0.11 -0.04 1.64 1.77 1dppG1 LEU 348 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1dppG1 LEU 348 HD23 0.11 -0.01 -0.23 -0.04 0.89 0.72 1dppG1 TRP 349 H 0.51 0.66 0.26 -0.55 7.97 8.86 1dppG1 TRP 349 HA 0.15 0.42 1.02 -0.75 4.62 5.46 1dppG1 TRP 349 HB2 0.00 -0.02 0.37 -0.04 3.23 3.54 1dppG1 TRP 349 HB3 0.01 -0.03 0.08 -0.04 3.23 3.25 1dppG1 TRP 349 HD1 0.12 -0.15 -0.24 -0.04 7.22 6.91 1dppG1 TRP 349 HE1 0.12 0.02 -0.05 -0.04 10.20 10.25 1dppG1 TRP 349 HE3 -0.68 -0.01 -0.03 -0.04 7.59 6.82 1dppG1 TRP 349 HZ2 0.14 0.11 -0.26 -0.04 7.44 7.39 1dppG1 TRP 349 HZ3 -0.26 0.05 -0.06 -0.04 7.13 6.83 1dppG1 TRP 349 HH2 -0.05 0.00 -0.18 -0.04 7.19 6.92 1dppG1 ALA 350 H 0.32 0.56 0.32 -0.55 8.40 9.05 1dppG1 ALA 350 HA 0.23 0.06 0.83 -0.75 4.34 4.70 1dppG1 ALA 350 HB3 0.06 -0.01 -0.17 -0.04 1.41 1.25 1dppG1 MET 351 H -0.10 0.12 0.15 -0.55 8.47 8.08 1dppG1 MET 351 HA -0.53 0.18 0.70 -0.75 4.52 4.12 1dppG1 MET 351 HB2 -0.38 -0.06 0.16 -0.04 2.15 1.83 1dppG1 MET 351 HB3 -0.73 0.06 0.11 -0.04 2.03 1.43 1dppG1 MET 351 HG2 -0.40 0.10 -0.03 -0.04 2.63 2.26 1dppG1 MET 351 HG3 -0.67 0.00 -0.02 -0.04 2.56 1.83 1dppG1 MET 351 HE3 0.25 0.01 -0.11 -0.04 2.10 2.21 1dppG1 PRO 352 HA -0.12 0.12 0.63 -0.51 4.44 4.55 1dppG1 PRO 352 HB2 -0.06 0.02 0.13 -0.04 2.28 2.33 1dppG1 PRO 352 HB3 -0.05 0.06 0.04 -0.04 2.02 2.04 1dppG1 PRO 352 HG2 -0.02 -0.07 0.05 -0.04 2.03 1.95 1dppG1 PRO 352 HG3 0.05 0.01 0.07 -0.04 2.03 2.12 1dppG1 PRO 352 HD2 -0.05 -0.01 0.26 -0.04 3.68 3.84 1dppG1 PRO 352 HD3 -0.03 0.30 0.24 -0.04 3.65 4.12 1dppG1 VAL 353 H -0.41 0.04 -0.23 -0.55 8.24 7.08 1dppG1 VAL 353 HA -0.25 0.30 1.04 -0.75 4.13 4.47 1dppG1 VAL 353 HB -0.51 0.16 0.07 -0.04 2.12 1.79 1dppG1 VAL 353 HG13 -0.25 -0.02 -0.00 -0.04 0.97 0.66 1dppG1 VAL 353 HG23 -1.46 -0.05 -0.06 -0.04 0.95 -0.65 1dppG1 GLN 354 H -0.24 0.21 0.21 -0.55 8.47 8.10 1dppG1 GLN 354 HA -0.29 0.13 0.64 -0.75 4.36 4.08 1dppG1 GLN 354 HB2 -0.10 -0.01 0.11 -0.04 2.15 2.12 1dppG1 GLN 354 HB3 -0.16 0.06 0.06 -0.04 2.02 1.94 1dppG1 GLN 354 HG2 -0.09 0.04 0.14 -0.04 2.40 2.45 1dppG1 GLN 354 HG3 -0.15 0.05 0.13 -0.04 2.39 2.38 1dppG1 GLN 354 HE21 -0.10 0.26 0.31 -0.04 6.97 7.41 1dppG1 GLN 354 HE22 -0.11 -0.05 0.11 -0.04 7.69 7.60 1dppG1 ARG 355 H -0.45 0.56 0.14 -0.55 8.46 8.16 1dppG1 ARG 355 HA -0.87 0.21 0.80 -0.75 4.34 3.73 1dppG1 ARG 355 HB2 -0.94 -0.04 0.02 -0.04 1.90 0.89 1dppG1 ARG 355 HB3 -1.29 -0.04 0.02 -0.04 1.80 0.44 1dppG1 ARG 355 HG2 -0.71 0.09 -0.62 -0.04 1.67 0.39 1dppG1 ARG 355 HG3 -0.51 -0.01 -0.12 -0.04 1.67 0.99 1dppG1 ARG 355 HD2 -1.14 -0.06 -0.08 -0.04 3.22 1.89 1dppG1 ARG 355 HD3 -0.22 -0.03 -0.03 -0.04 3.22 2.90 1dppG1 PRO 356 HA -0.12 0.13 0.34 -0.51 4.44 4.27 1dppG1 PRO 356 HB2 0.07 0.06 -0.10 -0.04 2.28 2.28 1dppG1 PRO 356 HB3 0.16 0.07 0.06 -0.04 2.02 2.27 1dppG1 PRO 356 HG2 -0.08 -0.03 -0.01 -0.04 2.03 1.87 1dppG1 PRO 356 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 1dppG1 PRO 356 HD2 -0.66 0.05 0.19 -0.04 3.68 3.22 1dppG1 PRO 356 HD3 -1.31 0.17 0.10 -0.04 3.65 2.57 1dppG1 TYR 357 H -0.86 0.00 -0.46 -0.55 8.29 6.42 1dppG1 TYR 357 HA 0.12 0.20 0.69 -0.75 4.56 4.81 1dppG1 TYR 357 HB2 0.10 0.01 -0.26 -0.04 3.06 2.86 1dppG1 TYR 357 HB3 0.11 -0.03 -0.09 -0.04 2.98 2.92 1dppG1 TYR 357 HD2 0.02 0.02 -0.21 -0.04 7.15 6.94 1dppG1 TYR 357 HE2 0.01 0.01 -0.28 -0.04 6.85 6.54 1dppG1 ASN 358 H -0.42 0.30 -0.39 -0.55 8.53 7.47 1dppG1 ASN 358 HA -0.09 0.18 0.57 -0.75 4.76 4.67 1dppG1 ASN 358 HB2 0.15 0.09 -0.26 -0.04 2.88 2.82 1dppG1 ASN 358 HB3 -0.19 -0.06 0.07 -0.04 2.79 2.57 1dppG1 ASN 358 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 1dppG1 ASN 358 HD22 0.07 0.07 -0.06 -0.04 7.74 7.79 1dppG1 PRO 359 HA -0.17 0.11 0.38 -0.51 4.44 4.25 1dppG1 PRO 359 HB2 -0.26 0.02 -0.06 -0.04 2.28 1.93 1dppG1 PRO 359 HB3 -0.13 0.08 0.08 -0.04 2.02 2.01 1dppG1 PRO 359 HG2 -0.32 0.06 -0.07 -0.04 2.03 1.66 1dppG1 PRO 359 HG3 -0.07 0.14 -0.04 -0.04 2.03 2.02 1dppG1 PRO 359 HD2 -0.79 0.02 -0.04 -0.04 3.68 2.84 1dppG1 PRO 359 HD3 -0.23 0.22 -0.22 -0.04 3.65 3.38 1dppG1 ASN 360 H -0.25 0.09 -0.42 -0.55 8.53 7.41 1dppG1 ASN 360 HA -0.16 0.16 0.57 -0.75 4.76 4.58 1dppG1 ASN 360 HB2 -0.13 0.20 -0.20 -0.04 2.88 2.71 1dppG1 ASN 360 HB3 -0.15 0.02 0.05 -0.04 2.79 2.67 1dppG1 ASN 360 HD21 -0.08 0.01 0.02 -0.04 7.03 6.95 1dppG1 ASN 360 HD22 -0.09 0.11 0.02 -0.04 7.74 7.74 1dppG1 ALA 361 H -0.16 0.39 0.01 -0.55 8.40 8.09 1dppG1 ALA 361 HA -0.08 0.05 0.32 -0.75 4.34 3.87 1dppG1 ALA 361 HB3 -0.07 0.10 0.12 -0.04 1.41 1.51 1dppG1 ARG 362 H -0.10 0.12 -0.33 -0.55 8.46 7.60 1dppG1 ARG 362 HA -0.05 0.10 0.26 -0.75 4.34 3.90 1dppG1 ARG 362 HB2 -0.08 -0.06 0.04 -0.04 1.90 1.76 1dppG1 ARG 362 HB3 -0.06 0.04 -0.04 -0.04 1.80 1.70 1dppG1 ARG 362 HG2 -0.07 0.04 -0.01 -0.04 1.67 1.58 1dppG1 ARG 362 HG3 -0.06 0.04 -0.06 -0.04 1.67 1.54 1dppG1 ARG 362 HD2 -0.12 0.04 0.08 -0.04 3.22 3.18 1dppG1 ARG 362 HD3 -0.10 -0.05 0.01 -0.04 3.22 3.04 1dppG1 ARG 363 H -0.08 0.16 -0.16 -0.55 8.46 7.83 1dppG1 ARG 363 HA -0.06 0.07 0.42 -0.75 4.34 4.02 1dppG1 ARG 363 HB2 -0.07 -0.01 0.07 -0.04 1.90 1.85 1dppG1 ARG 363 HB3 -0.09 0.08 0.05 -0.04 1.80 1.81 1dppG1 ARG 363 HG2 -0.06 0.02 -0.15 -0.04 1.67 1.43 1dppG1 ARG 363 HG3 -0.05 -0.05 0.05 -0.04 1.67 1.58 1dppG1 ARG 363 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1dppG1 ARG 363 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.10 1dppG1 MET 364 H -0.09 0.44 -0.21 -0.55 8.47 8.06 1dppG1 MET 364 HA -0.08 0.01 0.32 -0.75 4.52 4.01 1dppG1 MET 364 HB2 -0.10 0.00 0.02 -0.04 2.15 2.03 1dppG1 MET 364 HB3 -0.06 0.09 0.08 -0.04 2.03 2.10 1dppG1 MET 364 HG2 -0.07 0.01 -0.12 -0.04 2.63 2.41 1dppG1 MET 364 HG3 -0.04 -0.04 -0.00 -0.04 2.56 2.43 1dppG1 MET 364 HE3 0.03 -0.02 -0.11 -0.04 2.10 1.96 1dppG1 ALA 365 H -0.05 0.56 -0.34 -0.55 8.40 8.02 1dppG1 ALA 365 HA -0.08 0.00 0.23 -0.75 4.34 3.74 1dppG1 ALA 365 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 1dppG1 GLU 366 H -0.05 0.37 -0.16 -0.55 8.60 8.20 1dppG1 GLU 366 HA -0.04 0.02 0.35 -0.75 4.29 3.87 1dppG1 GLU 366 HB2 -0.05 0.07 0.05 -0.04 2.09 2.12 1dppG1 GLU 366 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 1dppG1 GLU 366 HG2 -0.03 -0.03 0.09 -0.04 2.34 2.33 1dppG1 GLU 366 HG3 -0.05 0.07 0.24 -0.04 2.34 2.56 1dppG1 MET 367 H -0.08 0.45 -0.25 -0.55 8.47 8.05 1dppG1 MET 367 HA -0.07 0.03 0.49 -0.75 4.52 4.21 1dppG1 MET 367 HB2 -0.09 0.11 0.11 -0.04 2.15 2.23 1dppG1 MET 367 HB3 -0.08 -0.06 0.02 -0.04 2.03 1.87 1dppG1 MET 367 HG2 -0.05 -0.04 -0.02 -0.04 2.63 2.47 1dppG1 MET 367 HG3 -0.07 0.31 0.03 -0.04 2.56 2.79 1dppG1 MET 367 HE3 -0.06 0.00 -0.20 -0.04 2.10 1.81 1dppG1 ILE 368 H -0.18 0.55 -0.08 -0.55 8.25 8.00 1dppG1 ILE 368 HA -0.38 -0.00 0.37 -0.75 4.18 3.41 1dppG1 ILE 368 HB -0.40 0.09 0.08 -0.04 1.89 1.62 1dppG1 ILE 368 HG12 -0.30 -0.05 -0.04 -0.04 1.49 1.06 1dppG1 ILE 368 HG13 -0.21 0.16 0.03 -0.04 1.21 1.15 1dppG1 ILE 368 HG23 -1.42 -0.00 -0.14 -0.04 0.93 -0.67 1dppG1 ILE 368 HD13 -0.21 -0.01 -0.11 -0.04 0.88 0.51 1dppG1 GLN 369 H -0.16 0.63 -0.16 -0.55 8.47 8.23 1dppG1 GLN 369 HA 0.04 0.01 0.35 -0.75 4.36 4.01 1dppG1 GLN 369 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 1dppG1 GLN 369 HB3 -0.02 0.11 0.19 -0.04 2.02 2.26 1dppG1 GLN 369 HG2 0.05 -0.03 -0.11 -0.04 2.40 2.28 1dppG1 GLN 369 HG3 0.09 0.02 0.05 -0.04 2.39 2.51 1dppG1 GLN 369 HE21 0.02 -0.09 0.07 -0.04 6.97 6.93 1dppG1 GLN 369 HE22 0.06 0.34 0.09 -0.04 7.69 8.14 1dppG1 ALA 370 H -0.04 0.57 -0.10 -0.55 8.40 8.28 1dppG1 ALA 370 HA 0.03 -0.01 0.38 -0.75 4.34 3.98 1dppG1 ALA 370 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 1dppG1 ASP 371 H -0.06 0.53 -0.17 -0.55 8.40 8.15 1dppG1 ASP 371 HA 0.08 -0.03 0.46 -0.75 4.63 4.39 1dppG1 ASP 371 HB2 -0.15 0.07 0.20 -0.04 2.71 2.79 1dppG1 ASP 371 HB3 0.09 0.23 0.05 -0.04 2.70 3.03 1dppG1 TRP 372 H 0.09 0.68 -0.06 -0.55 7.97 8.13 1dppG1 TRP 372 HA 0.01 -0.01 0.35 -0.75 4.62 4.23 1dppG1 TRP 372 HB2 0.01 0.11 0.15 -0.04 3.23 3.46 1dppG1 TRP 372 HB3 -0.04 -0.01 -0.01 -0.04 3.23 3.13 1dppG1 TRP 372 HD1 0.05 -0.04 -0.16 -0.04 7.22 7.02 1dppG1 TRP 372 HE1 0.09 0.46 0.06 -0.04 10.20 10.77 1dppG1 TRP 372 HE3 0.05 -0.01 -0.19 -0.04 7.59 7.40 1dppG1 TRP 372 HZ2 0.26 0.01 -0.14 -0.04 7.44 7.54 1dppG1 TRP 372 HZ3 0.13 -0.01 -0.22 -0.04 7.13 6.98 1dppG1 TRP 372 HH2 0.22 -0.02 -0.13 -0.04 7.19 7.21 1dppG1 ALA 373 H 0.17 0.52 -0.19 -0.55 8.40 8.35 1dppG1 ALA 373 HA 0.06 0.08 0.39 -0.75 4.34 4.11 1dppG1 ALA 373 HB3 0.06 0.02 0.13 -0.04 1.41 1.57 1dppG1 LYS 374 H 0.11 0.46 -0.33 -0.55 8.42 8.11 1dppG1 LYS 374 HA 0.05 -0.00 0.41 -0.75 4.32 4.02 1dppG1 LYS 374 HB2 0.11 0.29 0.20 -0.04 1.87 2.43 1dppG1 LYS 374 HB3 0.07 -0.11 0.12 -0.04 1.79 1.83 1dppG1 LYS 374 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 1dppG1 LYS 374 HG3 0.07 0.18 0.11 -0.04 1.46 1.77 1dppG1 LYS 374 HD2 0.12 0.02 0.07 -0.04 1.69 1.85 1dppG1 LYS 374 HD3 0.08 -0.06 0.06 -0.04 1.68 1.71 1dppG1 LYS 374 HE2 0.07 -0.06 0.02 -0.04 2.99 2.97 1dppG1 LYS 374 HE3 0.05 -0.03 0.02 -0.04 2.99 2.99 1dppG1 VAL 375 H 0.08 0.47 -0.40 -0.55 8.24 7.84 1dppG1 VAL 375 HA 0.01 0.17 0.99 -0.75 4.13 4.55 1dppG1 VAL 375 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 1dppG1 VAL 375 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.91 1dppG1 VAL 375 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1dppG1 GLY 376 H 0.00 0.46 -0.22 -0.55 8.43 8.13 1dppG1 GLY 376 HA2 -0.03 0.00 0.28 -0.51 4.01 3.75 1dppG1 GLY 376 HA3 -0.05 0.12 0.43 -0.51 4.01 4.00 1dppG1 VAL 377 H -0.08 0.50 -0.08 -0.55 8.24 8.03 1dppG1 VAL 377 HA -0.48 0.19 1.00 -0.75 4.13 4.08 1dppG1 VAL 377 HB -0.29 -0.02 0.01 -0.04 2.12 1.79 1dppG1 VAL 377 HG13 -0.72 -0.02 -0.27 -0.04 0.97 -0.08 1dppG1 VAL 377 HG23 -0.79 0.00 -0.19 -0.04 0.95 -0.06 1dppG1 GLN 378 H -0.14 0.56 0.25 -0.55 8.47 8.59 1dppG1 GLN 378 HA 0.03 0.09 0.76 -0.75 4.36 4.49 1dppG1 GLN 378 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.21 1dppG1 GLN 378 HB3 0.03 -0.03 -0.04 -0.04 2.02 1.94 1dppG1 GLN 378 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 1dppG1 GLN 378 HG3 -0.03 0.09 -0.13 -0.04 2.39 2.28 1dppG1 GLN 378 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1dppG1 GLN 378 HE22 -0.01 0.07 -0.05 -0.04 7.69 7.67 1dppG1 ALA 379 H 0.12 0.19 0.16 -0.55 8.40 8.32 1dppG1 ALA 379 HA 0.17 0.38 1.06 -0.75 4.34 5.19 1dppG1 ALA 379 HB3 0.36 -0.02 -0.11 -0.04 1.41 1.61 1dppG1 LYS 380 H 0.16 0.61 0.36 -0.55 8.42 8.99 1dppG1 LYS 380 HA 0.07 0.13 0.86 -0.75 4.32 4.62 1dppG1 LYS 380 HB2 0.07 0.03 -0.01 -0.04 1.87 1.92 1dppG1 LYS 380 HB3 0.11 -0.04 0.14 -0.04 1.79 1.97 1dppG1 LYS 380 HG2 0.03 -0.00 -0.37 -0.04 1.46 1.08 1dppG1 LYS 380 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1dppG1 LYS 380 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1dppG1 LYS 380 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1dppG1 LYS 380 HE2 0.10 -0.01 -0.05 -0.04 2.99 3.00 1dppG1 LYS 380 HE3 0.07 -0.04 -0.08 -0.04 2.99 2.90 1dppG1 ILE 381 H 0.04 0.17 0.12 -0.55 8.25 8.03 1dppG1 ILE 381 HA 0.10 0.26 0.77 -0.75 4.18 4.56 1dppG1 ILE 381 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 1dppG1 ILE 381 HG12 0.05 0.04 -0.11 -0.04 1.49 1.43 1dppG1 ILE 381 HG13 0.05 0.01 -0.06 -0.04 1.21 1.17 1dppG1 ILE 381 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 1dppG1 ILE 381 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.64 1dppG1 VAL 382 H 0.03 0.73 0.36 -0.55 8.24 8.82 1dppG1 VAL 382 HA -0.20 0.18 0.99 -0.75 4.13 4.34 1dppG1 VAL 382 HB -0.69 -0.05 0.02 -0.04 2.12 1.36 1dppG1 VAL 382 HG13 -0.72 -0.01 -0.18 -0.04 0.97 0.02 1dppG1 VAL 382 HG23 -0.05 0.04 -0.23 -0.04 0.95 0.67 1dppG1 THR 383 H -0.28 0.26 0.16 -0.55 8.28 7.86 1dppG1 THR 383 HA -0.00 0.14 1.00 -0.75 4.39 4.78 1dppG1 THR 383 HB 0.01 0.19 0.16 -0.04 4.32 4.64 1dppG1 THR 383 HG23 -0.02 -0.04 -0.23 -0.04 1.22 0.89 1dppG1 TYR 384 H 0.30 0.19 0.15 -0.55 8.29 8.38 1dppG1 TYR 384 HA -0.04 0.19 0.81 -0.75 4.56 4.76 1dppG1 TYR 384 HB2 0.07 -0.01 -0.03 -0.04 3.06 3.05 1dppG1 TYR 384 HB3 0.03 -0.07 0.02 -0.04 2.98 2.92 1dppG1 TYR 384 HD2 -0.45 -0.03 -0.07 -0.04 7.15 6.56 1dppG1 TYR 384 HE2 -0.45 0.03 -0.08 -0.04 6.85 6.30 1dppG1 GLU 385 H 0.20 0.14 0.14 -0.55 8.60 8.53 1dppG1 GLU 385 HA 0.12 0.12 0.44 -0.75 4.29 4.22 1dppG1 GLU 385 HB2 0.11 -0.14 0.10 -0.04 2.09 2.13 1dppG1 GLU 385 HB3 0.11 0.02 0.11 -0.04 1.99 2.19 1dppG1 GLU 385 HG2 0.07 0.08 0.08 -0.04 2.34 2.53 1dppG1 GLU 385 HG3 0.10 -0.01 0.15 -0.04 2.34 2.53 1dppG1 TRP 386 H 0.28 0.19 0.20 -0.55 7.97 8.08 1dppG1 TRP 386 HA -0.04 0.09 0.39 -0.75 4.62 4.30 1dppG1 TRP 386 HB2 -0.05 0.06 0.17 -0.04 3.23 3.37 1dppG1 TRP 386 HB3 -0.02 -0.04 0.16 -0.04 3.23 3.29 1dppG1 TRP 386 HD1 -0.03 0.08 -0.06 -0.04 7.22 7.17 1dppG1 TRP 386 HE1 -0.02 -0.16 -0.04 -0.04 10.20 9.94 1dppG1 TRP 386 HE3 -0.21 -0.01 0.12 -0.04 7.59 7.44 1dppG1 TRP 386 HZ2 0.02 -0.10 0.02 -0.04 7.44 7.34 1dppG1 TRP 386 HZ3 -0.10 0.07 0.02 -0.04 7.13 7.07 1dppG1 TRP 386 HH2 0.12 0.06 -0.00 -0.04 7.19 7.33 1dppG1 GLY 387 H 0.10 0.10 -0.16 -0.55 8.43 7.92 1dppG1 GLY 387 HA2 -0.34 0.04 0.38 -0.51 4.01 3.58 1dppG1 GLY 387 HA3 -0.11 0.10 0.29 -0.51 4.01 3.79 1dppG1 GLU 388 H 0.04 0.07 -0.11 -0.55 8.60 8.06 1dppG1 GLU 388 HA -0.05 0.08 0.41 -0.75 4.29 3.99 1dppG1 GLU 388 HB2 0.02 -0.01 0.12 -0.04 2.09 2.17 1dppG1 GLU 388 HB3 0.07 0.00 0.08 -0.04 1.99 2.11 1dppG1 GLU 388 HG2 -0.25 -0.01 -0.03 -0.04 2.34 2.01 1dppG1 GLU 388 HG3 -0.28 -0.01 -0.03 -0.04 2.34 1.98 1dppG1 TYR 389 H 0.22 0.67 -0.32 -0.55 8.29 8.31 1dppG1 TYR 389 HA 0.18 -0.02 0.26 -0.75 4.56 4.23 1dppG1 TYR 389 HB2 0.24 0.06 -0.17 -0.04 3.06 3.15 1dppG1 TYR 389 HB3 0.19 0.21 0.09 -0.04 2.98 3.44 1dppG1 TYR 389 HD2 0.21 -0.08 -0.11 -0.04 7.15 7.13 1dppG1 TYR 389 HE2 0.31 0.05 -0.18 -0.04 6.85 7.00 1dppG1 LEU 390 H -0.02 0.41 -0.15 -0.55 8.37 8.06 1dppG1 LEU 390 HA -0.07 0.04 0.42 -0.75 4.35 3.99 1dppG1 LEU 390 HB2 -0.25 0.10 0.20 -0.04 1.64 1.64 1dppG1 LEU 390 HB3 -0.11 -0.01 0.03 -0.04 1.64 1.52 1dppG1 LEU 390 HG -0.83 0.13 0.11 -0.04 1.64 1.01 1dppG1 LEU 390 HD13 -0.88 -0.05 0.03 -0.04 0.93 -0.01 1dppG1 LEU 390 HD23 0.05 0.00 0.00 -0.04 0.89 0.91 1dppG1 LYS 391 H -0.07 0.46 -0.05 -0.55 8.42 8.21 1dppG1 LYS 391 HA -0.06 0.05 0.37 -0.75 4.32 3.93 1dppG1 LYS 391 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.91 1dppG1 LYS 391 HB3 -0.06 0.03 0.24 -0.04 1.79 1.96 1dppG1 LYS 391 HG2 -0.06 0.02 -0.24 -0.04 1.46 1.15 1dppG1 LYS 391 HG3 -0.04 0.03 0.01 -0.04 1.46 1.42 1dppG1 LYS 391 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1dppG1 LYS 391 HD3 -0.04 -0.07 0.01 -0.04 1.68 1.55 1dppG1 LYS 391 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1dppG1 LYS 391 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 1dppG1 ARG 392 H -0.07 0.63 -0.06 -0.55 8.46 8.41 1dppG1 ARG 392 HA -0.06 0.05 0.31 -0.75 4.34 3.88 1dppG1 ARG 392 HB2 0.20 0.05 0.02 -0.04 1.90 2.13 1dppG1 ARG 392 HB3 0.18 -0.05 -0.03 -0.04 1.80 1.87 1dppG1 ARG 392 HG2 -0.10 -0.00 -0.01 -0.04 1.67 1.52 1dppG1 ARG 392 HG3 -0.19 0.13 0.06 -0.04 1.67 1.62 1dppG1 ARG 392 HD2 -1.00 -0.04 -0.09 -0.04 3.22 2.04 1dppG1 ARG 392 HD3 -0.15 0.02 -0.05 -0.04 3.22 3.00 1dppG1 ALA 393 H -0.19 0.49 -0.20 -0.55 8.40 7.95 1dppG1 ALA 393 HA -0.47 -0.09 0.37 -0.75 4.34 3.40 1dppG1 ALA 393 HB3 -0.76 0.02 0.10 -0.04 1.41 0.73 1dppG1 LYS 394 H -0.41 0.53 -0.17 -0.55 8.42 7.83 1dppG1 LYS 394 HA -0.22 0.06 0.29 -0.75 4.32 3.69 1dppG1 LYS 394 HB2 -0.03 -0.11 0.06 -0.04 1.87 1.75 1dppG1 LYS 394 HB3 -0.11 0.18 0.18 -0.04 1.79 2.00 1dppG1 LYS 394 HG2 -0.02 0.03 -0.31 -0.04 1.46 1.11 1dppG1 LYS 394 HG3 0.06 0.11 -0.10 -0.04 1.46 1.50 1dppG1 LYS 394 HD2 0.02 -0.09 -0.06 -0.04 1.69 1.51 1dppG1 LYS 394 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 1dppG1 LYS 394 HE2 -0.05 -0.09 -0.04 -0.04 2.99 2.78 1dppG1 LYS 394 HE3 -0.03 0.00 -0.07 -0.04 2.99 2.85 1dppG1 ASP 395 H -0.13 0.27 -0.19 -0.55 8.40 7.80 1dppG1 ASP 395 HA -0.06 0.09 0.43 -0.75 4.63 4.34 1dppG1 ASP 395 HB2 -0.07 -0.02 0.10 -0.04 2.71 2.68 1dppG1 ASP 395 HB3 -0.05 -0.05 0.10 -0.04 2.70 2.66 1dppG1 GLY 396 H -0.15 0.41 -0.70 -0.55 8.43 7.44 1dppG1 GLY 396 HA2 -0.29 0.07 0.27 -0.51 4.01 3.55 1dppG1 GLY 396 HA3 -0.17 0.07 0.40 -0.51 4.01 3.80 1dppG1 GLU 397 H -0.17 0.36 -0.10 -0.55 8.60 8.14 1dppG1 GLU 397 HA -0.08 0.12 0.36 -0.75 4.29 3.95 1dppG1 GLU 397 HB2 0.10 -0.06 -0.07 -0.04 2.09 2.02 1dppG1 GLU 397 HB3 0.24 -0.08 -0.01 -0.04 1.99 2.10 1dppG1 GLU 397 HG2 0.02 0.05 -0.06 -0.04 2.34 2.31 1dppG1 GLU 397 HG3 -0.01 0.09 -0.06 -0.04 2.34 2.32 1dppG1 HIS 398 H -0.63 0.08 -0.33 -0.55 8.41 6.98 1dppG1 HIS 398 HA -0.45 0.06 0.55 -0.75 4.63 4.03 1dppG1 HIS 398 HB2 -1.24 -0.09 -0.10 -0.04 3.26 1.79 1dppG1 HIS 398 HB3 -2.51 -0.06 -0.07 -0.04 3.20 0.52 1dppG1 HIS 398 HD2 -0.22 -0.08 -0.81 -0.04 6.97 5.81 1dppG1 HIS 398 HE1 -0.26 0.19 0.06 -0.04 7.75 7.70 1dppG1 GLN 399 H -0.06 -0.06 0.21 -0.55 8.47 8.02 1dppG1 GLN 399 HA -0.09 0.27 0.84 -0.75 4.36 4.62 1dppG1 GLN 399 HB2 0.12 -0.14 0.26 -0.04 2.15 2.35 1dppG1 GLN 399 HB3 0.07 0.06 0.15 -0.04 2.02 2.26 1dppG1 GLN 399 HG2 -0.01 0.12 0.03 -0.04 2.40 2.51 1dppG1 GLN 399 HG3 0.03 -0.01 -0.08 -0.04 2.39 2.30 1dppG1 GLN 399 HE21 0.07 0.14 0.18 -0.04 6.97 7.32 1dppG1 GLN 399 HE22 0.02 0.14 0.08 -0.04 7.69 7.88 1dppG1 THR 400 H 0.06 -0.05 0.20 -0.55 8.28 7.95 1dppG1 THR 400 HA 0.19 0.43 0.91 -0.75 4.39 5.17 1dppG1 THR 400 HB 0.31 0.37 0.19 -0.04 4.32 5.15 1dppG1 THR 400 HG23 0.35 -0.08 -0.12 -0.04 1.22 1.33 1dppG1 VAL 401 H 0.01 0.54 0.27 -0.55 8.24 8.51 1dppG1 VAL 401 HA 0.12 0.10 1.10 -0.75 4.13 4.70 1dppG1 VAL 401 HB -0.08 0.09 -0.19 -0.04 2.12 1.90 1dppG1 VAL 401 HG13 -0.74 -0.02 -0.12 -0.04 0.97 0.05 1dppG1 VAL 401 HG23 -0.45 -0.01 -0.09 -0.04 0.95 0.36 1dppG1 MET 402 H 0.32 0.40 0.24 -0.55 8.47 8.88 1dppG1 MET 402 HA 0.07 0.10 0.67 -0.75 4.52 4.61 1dppG1 MET 402 HB2 0.26 -0.16 0.29 -0.04 2.15 2.50 1dppG1 MET 402 HB3 0.12 -0.03 0.07 -0.04 2.03 2.14 1dppG1 MET 402 HG2 0.14 0.20 0.11 -0.04 2.63 3.04 1dppG1 MET 402 HG3 0.09 -0.14 0.13 -0.04 2.56 2.61 1dppG1 MET 402 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.92 1dppG1 MET 403 H -0.12 0.84 0.51 -0.55 8.47 9.15 1dppG1 MET 403 HA 0.14 0.07 0.74 -0.75 4.52 4.72 1dppG1 MET 403 HB2 -0.03 0.01 -0.34 -0.04 2.15 1.75 1dppG1 MET 403 HB3 -0.60 0.00 -0.07 -0.04 2.03 1.31 1dppG1 MET 403 HG2 -0.03 -0.08 0.17 -0.04 2.63 2.65 1dppG1 MET 403 HG3 0.24 0.01 0.08 -0.04 2.56 2.84 1dppG1 MET 403 HE3 -0.32 0.01 0.04 -0.04 2.10 1.79 1dppG1 GLY 404 H -0.30 0.34 0.25 -0.55 8.43 8.17 1dppG1 GLY 404 HA2 -0.82 0.04 0.41 -0.51 4.01 3.14 1dppG1 GLY 404 HA3 -2.48 0.04 0.51 -0.51 4.01 1.57 1dppG1 TRP 405 H -0.22 0.54 0.39 -0.55 7.97 8.14 1dppG1 TRP 405 HA -0.08 0.12 0.79 -0.75 4.62 4.70 1dppG1 TRP 405 HB2 -0.07 0.03 -0.43 -0.04 3.23 2.72 1dppG1 TRP 405 HB3 -0.03 -0.03 -0.16 -0.04 3.23 2.97 1dppG1 TRP 405 HD1 -1.68 -0.10 -0.37 -0.04 7.22 5.03 1dppG1 TRP 405 HE1 -0.48 -0.08 -0.13 -0.04 10.20 9.47 1dppG1 TRP 405 HE3 -0.10 0.15 0.15 -0.04 7.59 7.75 1dppG1 TRP 405 HZ2 0.07 -0.07 0.00 -0.04 7.44 7.40 1dppG1 TRP 405 HZ3 -0.14 -0.03 0.02 -0.04 7.13 6.94 1dppG1 TRP 405 HH2 -0.40 -0.04 -0.00 -0.04 7.19 6.71 1dppG1 THR 406 H -0.80 0.34 0.14 -0.55 8.28 7.41 1dppG1 THR 406 HA 0.11 0.25 0.91 -0.75 4.39 4.90 1dppG1 THR 406 HB -0.17 0.04 0.07 -0.04 4.32 4.21 1dppG1 THR 406 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 1dppG1 GLY 407 H 0.22 0.58 0.23 -0.55 8.43 8.91 1dppG1 GLY 407 HA2 -0.10 -0.04 0.35 -0.51 4.01 3.71 1dppG1 GLY 407 HA3 0.20 -0.04 0.30 -0.51 4.01 3.95 1dppG1 ASP 408 H 0.05 -0.03 0.19 -0.55 8.40 8.06 1dppG1 ASP 408 HA -0.08 0.36 1.00 -0.75 4.63 5.16 1dppG1 ASP 408 HB2 0.14 -0.08 0.08 -0.04 2.71 2.82 1dppG1 ASP 408 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 1dppG1 ASN 409 H 0.07 -0.17 0.10 -0.55 8.53 7.98 1dppG1 ASN 409 HA -0.26 0.30 0.66 -0.75 4.76 4.70 1dppG1 ASN 409 HB2 0.32 0.03 0.03 -0.04 2.88 3.22 1dppG1 ASN 409 HB3 0.26 0.13 -0.33 -0.04 2.79 2.81 1dppG1 ASN 409 HD21 0.18 -0.07 -0.06 -0.04 7.03 7.04 1dppG1 ASN 409 HD22 0.17 0.08 -0.15 -0.04 7.74 7.80 1dppG1 GLY 410 H 0.04 0.00 -0.04 -0.55 8.43 7.89 1dppG1 GLY 410 HA2 0.09 0.04 0.24 -0.51 4.01 3.87 1dppG1 GLY 410 HA3 0.07 0.17 0.31 -0.51 4.01 4.04 1dppG1 ASP 411 H 0.15 -0.04 -0.32 -0.55 8.40 7.65 1dppG1 ASP 411 HA 0.18 0.33 0.91 -0.75 4.63 5.29 1dppG1 ASP 411 HB2 0.25 0.18 -0.10 -0.04 2.71 3.01 1dppG1 ASP 411 HB3 0.17 -0.17 0.01 -0.04 2.70 2.67 1dppG1 PRO 412 HA -0.32 0.06 0.19 -0.51 4.44 3.85 1dppG1 PRO 412 HB2 -1.59 0.07 -0.05 -0.04 2.28 0.67 1dppG1 PRO 412 HB3 -0.70 0.04 -0.02 -0.04 2.02 1.29 1dppG1 PRO 412 HG2 -2.07 0.16 -0.07 -0.04 2.03 -0.00 1dppG1 PRO 412 HG3 -1.18 -0.01 -0.07 -0.04 2.03 0.72 1dppG1 PRO 412 HD2 -0.54 0.14 0.12 -0.04 3.68 3.37 1dppG1 PRO 412 HD3 -0.96 0.27 0.21 -0.04 3.65 3.13 1dppG1 ASP 413 H -0.08 0.15 -0.48 -0.55 8.40 7.45 1dppG1 ASP 413 HA 0.16 0.03 0.35 -0.75 4.63 4.41 1dppG1 ASP 413 HB2 0.22 0.09 0.02 -0.04 2.71 3.00 1dppG1 ASP 413 HB3 0.15 -0.01 -0.00 -0.04 2.70 2.80 1dppG1 ASN 414 H 0.13 0.37 -0.17 -0.55 8.53 8.31 1dppG1 ASN 414 HA 0.16 0.05 0.21 -0.75 4.76 4.42 1dppG1 ASN 414 HB2 0.20 -0.01 0.07 -0.04 2.88 3.09 1dppG1 ASN 414 HB3 0.20 0.05 0.03 -0.04 2.79 3.03 1dppG1 ASN 414 HD21 0.62 0.08 0.04 -0.04 7.03 7.73 1dppG1 ASN 414 HD22 0.35 0.03 0.03 -0.04 7.74 8.11 1dppG1 PHE 415 H 0.13 0.34 -0.89 -0.55 8.34 7.36 1dppG1 PHE 415 HA -0.27 0.19 0.71 -0.75 4.62 4.49 1dppG1 PHE 415 HB2 -0.42 0.05 0.03 -0.04 3.15 2.76 1dppG1 PHE 415 HB3 -0.58 0.00 -0.19 -0.04 3.06 2.26 1dppG1 PHE 415 HD2 -0.07 -0.01 -0.27 -0.04 7.28 6.89 1dppG1 PHE 415 HE2 0.15 -0.03 -0.18 -0.04 7.38 7.28 1dppG1 PHE 415 HZ 0.17 0.14 -0.22 -0.04 7.32 7.36 1dppG1 PHE 416 H -0.11 0.41 0.09 -0.55 8.34 8.17 1dppG1 PHE 416 HA 0.28 0.08 0.24 -0.75 4.62 4.47 1dppG1 PHE 416 HB2 0.14 -0.03 0.06 -0.04 3.15 3.28 1dppG1 PHE 416 HB3 0.26 0.01 -0.09 -0.04 3.06 3.20 1dppG1 PHE 416 HD2 -0.04 0.03 -0.10 -0.04 7.28 7.12 1dppG1 PHE 416 HE2 -0.16 -0.03 -0.08 -0.04 7.38 7.06 1dppG1 PHE 416 HZ -0.09 -0.01 -0.07 -0.04 7.32 7.10 1dppG1 ALA 417 H 0.26 0.28 0.03 -0.55 8.40 8.41 1dppG1 ALA 417 HA 0.23 0.02 0.37 -0.75 4.34 4.20 1dppG1 ALA 417 HB3 0.13 0.03 0.01 -0.04 1.41 1.54 1dppG1 THR 418 H 0.04 0.28 -0.18 -0.55 8.28 7.87 1dppG1 THR 418 HA -0.07 0.09 0.15 -0.75 4.39 3.80 1dppG1 THR 418 HB -0.16 0.29 -0.09 -0.04 4.32 4.31 1dppG1 THR 418 HG23 -0.10 -0.02 -0.07 -0.04 1.22 0.99 1dppG1 LEU 419 H -0.13 0.20 -0.83 -0.55 8.37 7.05 1dppG1 LEU 419 HA -0.52 0.14 0.76 -0.75 4.35 3.97 1dppG1 LEU 419 HB2 -0.12 0.21 -0.07 -0.04 1.64 1.62 1dppG1 LEU 419 HB3 -0.57 -0.07 -0.10 -0.04 1.64 0.86 1dppG1 LEU 419 HG -1.13 0.04 -0.13 -0.04 1.64 0.38 1dppG1 LEU 419 HD13 -0.78 -0.04 -0.14 -0.04 0.93 -0.07 1dppG1 LEU 419 HD23 -1.78 0.00 -0.17 -0.04 0.89 -1.11 1dppG1 PHE 420 H 0.23 0.47 -0.02 -0.55 8.34 8.46 1dppG1 PHE 420 HA 0.10 0.19 0.80 -0.75 4.62 4.95 1dppG1 PHE 420 HB2 0.26 0.04 0.05 -0.04 3.15 3.46 1dppG1 PHE 420 HB3 0.28 -0.07 0.16 -0.04 3.06 3.39 1dppG1 PHE 420 HD2 -0.07 0.00 -0.18 -0.04 7.28 6.99 1dppG1 PHE 420 HE2 -0.42 0.01 -0.22 -0.04 7.38 6.70 1dppG1 PHE 420 HZ -0.72 -0.04 -0.24 -0.04 7.32 6.28 1dppG1 SER 421 H 0.12 0.31 0.01 -0.55 8.46 8.36 1dppG1 SER 421 HA 0.26 0.09 0.68 -0.75 4.49 4.77 1dppG1 SER 421 HB2 0.09 -0.12 0.12 -0.04 3.95 4.00 1dppG1 SER 421 HB3 0.15 0.07 0.15 -0.04 3.93 4.26 1dppG1 CYS 422 H 0.04 0.10 0.16 -0.55 8.50 8.25 1dppG1 CYS 422 HA -0.01 0.23 0.35 -0.75 4.58 4.39 1dppG1 CYS 422 HB2 -0.01 -0.03 0.11 -0.04 2.97 2.99 1dppG1 CYS 422 HB3 -0.02 0.10 -0.00 -0.04 2.97 3.00 1dppG1 ALA 423 H 0.02 0.05 -0.05 -0.55 8.40 7.87 1dppG1 ALA 423 HA 0.01 0.07 0.28 -0.75 4.34 3.95 1dppG1 ALA 423 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1dppG1 ALA 424 H 0.01 -0.01 -0.58 -0.55 8.40 7.27 1dppG1 ALA 424 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 1dppG1 ALA 424 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 1dppG1 SER 425 H 0.00 0.31 -0.38 -0.55 8.46 7.84 1dppG1 SER 425 HA 0.00 0.13 0.48 -0.75 4.49 4.35 1dppG1 SER 425 HB2 0.03 -0.09 -0.17 -0.04 3.95 3.68 1dppG1 SER 425 HB3 0.03 0.12 -0.16 -0.04 3.93 3.88 1dppG1 GLU 426 H 0.00 0.26 -0.30 -0.55 8.60 8.02 1dppG1 GLU 426 HA 0.01 0.16 0.66 -0.75 4.29 4.35 1dppG1 GLU 426 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 1dppG1 GLU 426 HB3 0.01 0.00 0.10 -0.04 1.99 2.07 1dppG1 GLU 426 HG2 0.02 -0.07 -0.05 -0.04 2.34 2.19 1dppG1 GLU 426 HG3 0.01 0.05 -0.17 -0.04 2.34 2.19 1dppG1 GLN 427 H 0.01 0.29 0.03 -0.55 8.47 8.25 1dppG1 GLN 427 HA 0.02 0.31 0.89 -0.75 4.36 4.82 1dppG1 GLN 427 HB2 0.05 -0.07 -0.05 -0.04 2.15 2.04 1dppG1 GLN 427 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 1dppG1 GLN 427 HG2 0.05 0.02 -0.07 -0.04 2.40 2.35 1dppG1 GLN 427 HG3 0.03 0.09 -0.51 -0.04 2.39 1.95 1dppG1 GLN 427 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.92 1dppG1 GLN 427 HE22 0.08 0.04 -0.03 -0.04 7.69 7.74 1dppG1 GLY 428 H -0.01 0.28 -0.19 -0.55 8.43 7.97 1dppG1 GLY 428 HA2 -0.05 0.20 0.87 -0.51 4.01 4.52 1dppG1 GLY 428 HA3 -0.08 -0.15 0.43 -0.51 4.01 3.70 1dppG1 SER 429 H -0.25 0.18 0.14 -0.55 8.46 7.98 1dppG1 SER 429 HA -0.45 0.18 0.55 -0.75 4.49 4.01 1dppG1 SER 429 HB2 -0.56 0.11 0.06 -0.04 3.95 3.53 1dppG1 SER 429 HB3 -0.60 -0.06 0.15 -0.04 3.93 3.38 1dppG1 ASN 430 H -0.20 0.33 -0.48 -0.55 8.53 7.63 1dppG1 ASN 430 HA -0.50 0.31 0.54 -0.75 4.76 4.36 1dppG1 ASN 430 HB2 -0.16 -0.12 -0.40 -0.04 2.88 2.16 1dppG1 ASN 430 HB3 -0.07 0.11 -0.44 -0.04 2.79 2.35 1dppG1 ASN 430 HD21 0.27 0.18 -0.09 -0.04 7.03 7.34 1dppG1 ASN 430 HD22 0.06 0.07 -0.40 -0.04 7.74 7.43 1dppG1 TYR 431 H -0.41 0.46 0.09 -0.55 8.29 7.87 1dppG1 TYR 431 HA -0.02 0.24 0.24 -0.75 4.56 4.27 1dppG1 TYR 431 HB2 -0.14 -0.07 -0.03 -0.04 3.06 2.78 1dppG1 TYR 431 HB3 -0.26 -0.02 0.00 -0.04 2.98 2.67 1dppG1 TYR 431 HD2 -0.09 0.03 -0.25 -0.04 7.15 6.80 1dppG1 TYR 431 HE2 -0.04 0.05 -0.03 -0.04 6.85 6.79 1dppG1 SER 432 H -0.07 0.04 -0.61 -0.55 8.46 7.28 1dppG1 SER 432 HA 0.14 0.18 0.47 -0.75 4.49 4.53 1dppG1 SER 432 HB2 0.12 -0.12 -0.01 -0.04 3.95 3.90 1dppG1 SER 432 HB3 0.11 0.27 0.24 -0.04 3.93 4.51 1dppG1 LYS 433 H 0.07 0.57 -0.21 -0.55 8.42 8.30 1dppG1 LYS 433 HA 0.06 0.13 0.27 -0.75 4.32 4.02 1dppG1 LYS 433 HB2 0.04 -0.04 -0.16 -0.04 1.87 1.68 1dppG1 LYS 433 HB3 0.03 -0.04 0.12 -0.04 1.79 1.85 1dppG1 LYS 433 HG2 0.06 0.01 -0.24 -0.04 1.46 1.25 1dppG1 LYS 433 HG3 -0.04 -0.03 -0.14 -0.04 1.46 1.22 1dppG1 LYS 433 HD2 -0.01 -0.11 0.01 -0.04 1.69 1.54 1dppG1 LYS 433 HD3 0.03 0.23 0.11 -0.04 1.68 2.00 1dppG1 LYS 433 HE2 -0.05 -0.11 -0.07 -0.04 2.99 2.73 1dppG1 LYS 433 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1dppG1 TRP 434 H 0.27 0.01 -0.40 -0.55 7.97 7.30 1dppG1 TRP 434 HA 0.01 0.13 0.59 -0.75 4.62 4.60 1dppG1 TRP 434 HB2 0.05 0.14 -0.05 -0.04 3.23 3.32 1dppG1 TRP 434 HB3 0.09 -0.05 0.02 -0.04 3.23 3.24 1dppG1 TRP 434 HD1 -0.05 0.10 -0.03 -0.04 7.22 7.21 1dppG1 TRP 434 HE1 -0.32 0.02 -0.07 -0.04 10.20 9.78 1dppG1 TRP 434 HE3 0.04 0.08 -0.03 -0.04 7.59 7.64 1dppG1 TRP 434 HZ2 -0.43 -0.00 -0.10 -0.04 7.44 6.87 1dppG1 TRP 434 HZ3 -1.61 -0.02 -0.02 -0.04 7.13 5.44 1dppG1 TRP 434 HH2 -0.63 -0.08 -0.11 -0.04 7.19 6.33 1dppG1 CYS 435 H -0.27 0.31 0.06 -0.55 8.50 8.06 1dppG1 CYS 435 HA -0.28 0.06 0.64 -0.75 4.58 4.24 1dppG1 CYS 435 HB2 -0.07 0.08 -0.17 -0.04 2.97 2.77 1dppG1 CYS 435 HB3 -0.09 0.09 0.05 -0.04 2.97 2.98 1dppG1 TYR 436 H -0.55 0.20 0.05 -0.55 8.29 7.44 1dppG1 TYR 436 HA -0.33 0.19 0.91 -0.75 4.56 4.58 1dppG1 TYR 436 HB2 -1.23 0.13 -0.20 -0.04 3.06 1.71 1dppG1 TYR 436 HB3 -1.08 -0.05 0.08 -0.04 2.98 1.88 1dppG1 TYR 436 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.10 1dppG1 TYR 436 HE2 0.09 0.02 -0.02 -0.04 6.85 6.90 1dppG1 LYS 437 H -0.27 0.26 0.13 -0.55 8.42 7.98 1dppG1 LYS 437 HA -0.15 -0.00 0.32 -0.75 4.32 3.73 1dppG1 LYS 437 HB2 -0.15 0.05 0.13 -0.04 1.87 1.86 1dppG1 LYS 437 HB3 -0.26 0.06 0.16 -0.04 1.79 1.71 1dppG1 LYS 437 HG2 -0.13 0.04 -0.06 -0.04 1.46 1.27 1dppG1 LYS 437 HG3 -0.13 -0.08 -0.15 -0.04 1.46 1.05 1dppG1 LYS 437 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 1dppG1 LYS 437 HD3 -0.09 0.04 0.01 -0.04 1.68 1.60 1dppG1 LYS 437 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 1dppG1 LYS 437 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 1dppG1 PRO 438 HA -0.14 0.06 0.33 -0.51 4.44 4.19 1dppG1 PRO 438 HB2 -0.13 0.04 -0.06 -0.04 2.28 2.09 1dppG1 PRO 438 HB3 -0.07 0.06 0.04 -0.04 2.02 2.01 1dppG1 PRO 438 HG2 -0.62 0.10 0.03 -0.04 2.03 1.50 1dppG1 PRO 438 HG3 -0.29 0.05 0.06 -0.04 2.03 1.81 1dppG1 PRO 438 HD2 -2.05 0.08 -0.14 -0.04 3.68 1.54 1dppG1 PRO 438 HD3 -0.63 0.09 0.14 -0.04 3.65 3.20 1dppG1 PHE 439 H 0.04 0.29 -0.46 -0.55 8.34 7.66 1dppG1 PHE 439 HA 0.07 0.06 0.52 -0.75 4.62 4.51 1dppG1 PHE 439 HB2 0.28 0.00 0.05 -0.04 3.15 3.44 1dppG1 PHE 439 HB3 -0.12 0.11 0.19 -0.04 3.06 3.20 1dppG1 PHE 439 HD2 0.14 -0.01 -0.03 -0.04 7.28 7.34 1dppG1 PHE 439 HE2 0.21 0.05 -0.18 -0.04 7.38 7.42 1dppG1 PHE 439 HZ 0.39 -0.04 -0.09 -0.04 7.32 7.53 1dppG1 GLU 440 H 0.04 0.46 0.10 -0.55 8.60 8.66 1dppG1 GLU 440 HA -0.07 -0.05 0.34 -0.75 4.29 3.75 1dppG1 GLU 440 HB2 -0.07 0.13 0.16 -0.04 2.09 2.27 1dppG1 GLU 440 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.93 1dppG1 GLU 440 HG2 -0.02 0.12 0.00 -0.04 2.34 2.40 1dppG1 GLU 440 HG3 -0.06 0.01 -0.07 -0.04 2.34 2.18 1dppG1 ASP 441 H -0.09 0.65 -0.29 -0.55 8.40 8.12 1dppG1 ASP 441 HA -0.08 -0.01 0.24 -0.75 4.63 4.03 1dppG1 ASP 441 HB2 -0.08 0.13 0.00 -0.04 2.71 2.71 1dppG1 ASP 441 HB3 -0.07 -0.03 0.04 -0.04 2.70 2.59 1dppG1 LEU 442 H -0.18 0.56 -0.46 -0.55 8.37 7.75 1dppG1 LEU 442 HA -0.16 0.11 0.84 -0.75 4.35 4.38 1dppG1 LEU 442 HB2 -0.30 0.02 0.20 -0.04 1.64 1.52 1dppG1 LEU 442 HB3 -0.24 -0.05 0.03 -0.04 1.64 1.34 1dppG1 LEU 442 HG -0.09 0.23 0.03 -0.04 1.64 1.78 1dppG1 LEU 442 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.71 1dppG1 LEU 442 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.74 1dppG1 ILE 443 H -0.41 0.49 0.12 -0.55 8.25 7.90 1dppG1 ILE 443 HA -0.28 -0.03 0.24 -0.75 4.18 3.35 1dppG1 ILE 443 HB -0.61 -0.02 -0.01 -0.04 1.89 1.21 1dppG1 ILE 443 HG12 0.01 0.05 -0.32 -0.04 1.49 1.20 1dppG1 ILE 443 HG13 0.12 -0.11 -0.09 -0.04 1.21 1.08 1dppG1 ILE 443 HG23 -0.27 0.12 -0.06 -0.04 0.93 0.68 1dppG1 ILE 443 HD13 0.12 -0.01 -0.18 -0.04 0.88 0.77 1dppG1 GLN 444 H -0.12 0.67 -0.06 -0.55 8.47 8.41 1dppG1 GLN 444 HA -0.02 0.02 0.35 -0.75 4.36 3.95 1dppG1 GLN 444 HB2 -0.06 0.12 0.04 -0.04 2.15 2.21 1dppG1 GLN 444 HB3 -0.03 -0.02 -0.07 -0.04 2.02 1.86 1dppG1 GLN 444 HG2 -0.05 0.01 0.08 -0.04 2.40 2.41 1dppG1 GLN 444 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.28 1dppG1 GLN 444 HE21 0.02 0.03 -0.06 -0.04 6.97 6.93 1dppG1 GLN 444 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.57 1dppG1 PRO 445 HA -0.04 0.03 0.51 -0.51 4.44 4.43 1dppG1 PRO 445 HB2 -0.10 0.07 0.06 -0.04 2.28 2.27 1dppG1 PRO 445 HB3 -0.06 -0.04 0.09 -0.04 2.02 1.97 1dppG1 PRO 445 HG2 -0.08 0.27 0.12 -0.04 2.03 2.30 1dppG1 PRO 445 HG3 -0.06 -0.04 0.05 -0.04 2.03 1.94 1dppG1 PRO 445 HD2 -0.13 0.26 -0.44 -0.04 3.68 3.33 1dppG1 PRO 445 HD3 -0.08 0.06 -0.02 -0.04 3.65 3.57 1dppG1 ALA 446 H -0.18 0.55 -0.30 -0.55 8.40 7.92 1dppG1 ALA 446 HA -0.14 -0.06 0.26 -0.75 4.34 3.64 1dppG1 ALA 446 HB3 -0.65 0.03 0.04 -0.04 1.41 0.78 1dppG1 ARG 447 H -0.01 0.43 -0.67 -0.55 8.46 7.66 1dppG1 ARG 447 HA 0.16 0.01 0.67 -0.75 4.34 4.43 1dppG1 ARG 447 HB2 0.05 0.18 0.07 -0.04 1.90 2.15 1dppG1 ARG 447 HB3 0.10 -0.12 0.07 -0.04 1.80 1.81 1dppG1 ARG 447 HG2 0.16 -0.18 -0.02 -0.04 1.67 1.60 1dppG1 ARG 447 HG3 0.07 0.36 0.11 -0.04 1.67 2.17 1dppG1 ARG 447 HD2 0.07 -0.10 -0.09 -0.04 3.22 3.06 1dppG1 ARG 447 HD3 0.04 0.05 0.02 -0.04 3.22 3.28 1dppG1 ALA 448 H 0.02 0.35 0.01 -0.55 8.40 8.23 1dppG1 ALA 448 HA 0.05 0.30 0.79 -0.75 4.34 4.73 1dppG1 ALA 448 HB3 0.01 -0.02 0.12 -0.04 1.41 1.49 1dppG1 THR 449 H 0.03 0.27 -0.03 -0.55 8.28 8.00 1dppG1 THR 449 HA 0.03 0.10 0.47 -0.75 4.39 4.24 1dppG1 THR 449 HB 0.03 -0.34 0.05 -0.04 4.32 4.01 1dppG1 THR 449 HG23 0.00 0.02 0.03 -0.04 1.22 1.24 1dppG1 ASP 450 H 0.04 0.12 0.19 -0.55 8.40 8.21 1dppG1 ASP 450 HA 0.08 0.23 0.73 -0.75 4.63 4.92 1dppG1 ASP 450 HB2 0.05 -0.01 0.15 -0.04 2.71 2.86 1dppG1 ASP 450 HB3 0.06 0.10 0.06 -0.04 2.70 2.89 1dppG1 ASP 451 H 0.04 0.03 -0.07 -0.55 8.40 7.86 1dppG1 ASP 451 HA 0.04 0.14 0.55 -0.75 4.63 4.61 1dppG1 ASP 451 HB2 0.02 0.09 0.14 -0.04 2.71 2.91 1dppG1 ASP 451 HB3 0.02 -0.00 0.22 -0.04 2.70 2.89 1dppG1 HIS 452 H 0.11 0.44 0.24 -0.55 8.41 8.65 1dppG1 HIS 452 HA -0.02 0.08 0.19 -0.75 4.63 4.13 1dppG1 HIS 452 HB2 -0.15 0.11 0.16 -0.04 3.26 3.34 1dppG1 HIS 452 HB3 -0.11 -0.02 0.10 -0.04 3.20 3.13 1dppG1 HIS 452 HD2 -0.81 0.02 0.05 -0.04 6.97 6.19 1dppG1 HIS 452 HE1 -0.17 0.05 0.02 -0.04 7.75 7.60 1dppG1 ASN 453 H 0.08 0.04 -0.44 -0.55 8.53 7.66 1dppG1 ASN 453 HA 0.07 0.14 0.57 -0.75 4.76 4.79 1dppG1 ASN 453 HB2 0.04 -0.02 0.06 -0.04 2.88 2.92 1dppG1 ASN 453 HB3 0.05 0.04 0.03 -0.04 2.79 2.87 1dppG1 ASN 453 HD21 0.04 0.05 0.00 -0.04 7.03 7.08 1dppG1 ASN 453 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 1dppG1 LYS 454 H 0.02 0.35 0.04 -0.55 8.42 8.27 1dppG1 LYS 454 HA -0.00 0.05 0.43 -0.75 4.32 4.04 1dppG1 LYS 454 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 1dppG1 LYS 454 HB3 -0.00 0.05 0.09 -0.04 1.79 1.89 1dppG1 LYS 454 HG2 -0.04 0.00 -0.07 -0.04 1.46 1.31 1dppG1 LYS 454 HG3 -0.02 0.00 0.06 -0.04 1.46 1.46 1dppG1 LYS 454 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1dppG1 LYS 454 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1dppG1 LYS 454 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.86 1dppG1 LYS 454 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1dppG1 ARG 455 H 0.02 0.34 -0.31 -0.55 8.46 7.95 1dppG1 ARG 455 HA -0.08 0.02 0.33 -0.75 4.34 3.86 1dppG1 ARG 455 HB2 0.10 0.18 0.09 -0.04 1.90 2.23 1dppG1 ARG 455 HB3 0.50 -0.04 0.02 -0.04 1.80 2.24 1dppG1 ARG 455 HG2 0.08 0.04 -0.03 -0.04 1.67 1.72 1dppG1 ARG 455 HG3 0.08 -0.07 -0.35 -0.04 1.67 1.28 1dppG1 ARG 455 HD2 0.19 0.18 -0.09 -0.04 3.22 3.46 1dppG1 ARG 455 HD3 0.28 -0.08 -0.06 -0.04 3.22 3.31 1dppG1 VAL 456 H 0.05 0.41 -0.18 -0.55 8.24 7.97 1dppG1 VAL 456 HA 0.33 0.02 0.39 -0.75 4.13 4.12 1dppG1 VAL 456 HB 0.09 0.06 0.23 -0.04 2.12 2.46 1dppG1 VAL 456 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.94 1dppG1 VAL 456 HG23 0.17 0.09 0.13 -0.04 0.95 1.29 1dppG1 GLU 457 H 0.03 0.52 -0.11 -0.55 8.60 8.50 1dppG1 GLU 457 HA 0.02 0.01 0.37 -0.75 4.29 3.94 1dppG1 GLU 457 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 1dppG1 GLU 457 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 1dppG1 GLU 457 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 1dppG1 GLU 457 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.27 1dppG1 LEU 458 H -0.09 0.63 -0.13 -0.55 8.37 8.24 1dppG1 LEU 458 HA -0.14 -0.01 0.41 -0.75 4.35 3.85 1dppG1 LEU 458 HB2 -0.26 0.16 0.20 -0.04 1.64 1.70 1dppG1 LEU 458 HB3 -0.46 -0.02 -0.01 -0.04 1.64 1.12 1dppG1 LEU 458 HG -0.19 0.02 0.11 -0.04 1.64 1.53 1dppG1 LEU 458 HD13 -0.09 0.00 0.01 -0.04 0.93 0.81 1dppG1 LEU 458 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.58 1dppG1 TYR 459 H -0.23 0.74 0.06 -0.55 8.29 8.31 1dppG1 TYR 459 HA -0.42 -0.07 0.29 -0.75 4.56 3.60 1dppG1 TYR 459 HB2 -0.08 0.18 0.10 -0.04 3.06 3.22 1dppG1 TYR 459 HB3 -0.13 -0.10 -0.01 -0.04 2.98 2.71 1dppG1 TYR 459 HD2 -0.29 0.02 -0.10 -0.04 7.15 6.75 1dppG1 TYR 459 HE2 0.08 0.01 -0.08 -0.04 6.85 6.81 1dppG1 LYS 460 H 0.01 0.50 -0.45 -0.55 8.42 7.92 1dppG1 LYS 460 HA -0.01 0.02 0.50 -0.75 4.32 4.08 1dppG1 LYS 460 HB2 0.01 0.17 0.20 -0.04 1.87 2.21 1dppG1 LYS 460 HB3 0.00 -0.12 0.03 -0.04 1.79 1.66 1dppG1 LYS 460 HG2 0.04 -0.07 -0.06 -0.04 1.46 1.33 1dppG1 LYS 460 HG3 0.08 0.14 0.02 -0.04 1.46 1.66 1dppG1 LYS 460 HD2 0.07 -0.02 -0.11 -0.04 1.69 1.59 1dppG1 LYS 460 HD3 0.04 -0.10 -0.01 -0.04 1.68 1.57 1dppG1 LYS 460 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.97 1dppG1 LYS 460 HE3 0.12 0.05 -0.20 -0.04 2.99 2.92 1dppG1 GLN 461 H -0.06 0.57 0.04 -0.55 8.47 8.48 1dppG1 GLN 461 HA -0.03 -0.01 0.41 -0.75 4.36 3.98 1dppG1 GLN 461 HB2 -0.07 0.19 0.27 -0.04 2.15 2.50 1dppG1 GLN 461 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.92 1dppG1 GLN 461 HG2 -0.02 0.01 0.07 -0.04 2.40 2.41 1dppG1 GLN 461 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.35 1dppG1 GLN 461 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1dppG1 GLN 461 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1dppG1 ALA 462 H -0.16 0.56 -0.20 -0.55 8.40 8.06 1dppG1 ALA 462 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1dppG1 ALA 462 HB3 -0.45 0.04 0.06 -0.04 1.41 1.02 1dppG1 GLN 463 H -0.11 0.50 -0.24 -0.55 8.47 8.07 1dppG1 GLN 463 HA 0.08 -0.05 0.35 -0.75 4.36 3.98 1dppG1 GLN 463 HB2 -0.04 0.22 0.19 -0.04 2.15 2.48 1dppG1 GLN 463 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.03 1dppG1 GLN 463 HG2 0.24 -0.18 0.06 -0.04 2.40 2.48 1dppG1 GLN 463 HG3 -0.00 0.20 0.11 -0.04 2.39 2.66 1dppG1 GLN 463 HE21 0.02 0.20 -0.26 -0.04 6.97 6.89 1dppG1 GLN 463 HE22 0.04 0.25 -0.24 -0.04 7.69 7.70 1dppG1 VAL 464 H 0.00 0.42 -0.34 -0.55 8.24 7.77 1dppG1 VAL 464 HA -0.01 0.04 0.50 -0.75 4.13 3.91 1dppG1 VAL 464 HB 0.02 0.18 0.25 -0.04 2.12 2.52 1dppG1 VAL 464 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.82 1dppG1 VAL 464 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 1dppG1 VAL 465 H 0.10 0.49 0.06 -0.55 8.24 8.34 1dppG1 VAL 465 HA 0.17 -0.01 0.31 -0.75 4.13 3.85 1dppG1 VAL 465 HB 0.36 0.12 0.16 -0.04 2.12 2.72 1dppG1 VAL 465 HG13 0.53 -0.02 -0.21 -0.04 0.97 1.23 1dppG1 VAL 465 HG23 0.16 0.04 -0.03 -0.04 0.95 1.08 1dppG1 MET 466 H 0.15 0.65 -0.17 -0.55 8.47 8.56 1dppG1 MET 466 HA -0.31 -0.01 0.31 -0.75 4.52 3.76 1dppG1 MET 466 HB2 0.06 0.06 0.05 -0.04 2.15 2.28 1dppG1 MET 466 HB3 -0.08 0.07 0.05 -0.04 2.03 2.03 1dppG1 MET 466 HG2 -0.59 0.02 -0.08 -0.04 2.63 1.94 1dppG1 MET 466 HG3 -0.89 -0.00 -0.00 -0.04 2.56 1.62 1dppG1 MET 466 HE3 -1.23 0.01 -0.15 -0.04 2.10 0.68 1dppG1 HIS 467 H 0.08 0.44 -0.23 -0.55 8.41 8.15 1dppG1 HIS 467 HA -0.04 -0.01 0.41 -0.75 4.63 4.23 1dppG1 HIS 467 HB2 -0.07 0.03 0.20 -0.04 3.26 3.38 1dppG1 HIS 467 HB3 -0.05 0.12 0.30 -0.04 3.20 3.52 1dppG1 HIS 467 HD2 -0.09 0.02 0.00 -0.04 6.97 6.85 1dppG1 HIS 467 HE1 -0.72 -0.06 -0.04 -0.04 7.75 6.89 1dppG1 ASP 468 H 0.13 0.56 -0.02 -0.55 8.40 8.52 1dppG1 ASP 468 HA 0.11 0.01 0.42 -0.75 4.63 4.41 1dppG1 ASP 468 HB2 0.10 0.07 0.10 -0.04 2.71 2.94 1dppG1 ASP 468 HB3 0.08 -0.07 0.01 -0.04 2.70 2.68 1dppG1 GLN 469 H -0.07 0.49 -0.22 -0.55 8.47 8.13 1dppG1 GLN 469 HA -0.09 0.04 0.63 -0.75 4.36 4.18 1dppG1 GLN 469 HB2 -0.21 0.06 0.04 -0.04 2.15 2.00 1dppG1 GLN 469 HB3 -0.15 -0.04 0.01 -0.04 2.02 1.81 1dppG1 GLN 469 HG2 -0.03 0.03 -0.03 -0.04 2.40 2.33 1dppG1 GLN 469 HG3 -0.37 -0.12 -0.05 -0.04 2.39 1.80 1dppG1 GLN 469 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1dppG1 GLN 469 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.55 1dppG1 ALA 470 H -0.23 0.42 -0.22 -0.55 8.40 7.83 1dppG1 ALA 470 HA -0.24 0.04 0.38 -0.75 4.34 3.76 1dppG1 ALA 470 HB3 -0.19 0.02 -0.12 -0.04 1.41 1.07 1dppG1 PRO 471 HA -0.32 0.19 0.55 -0.51 4.44 4.36 1dppG1 PRO 471 HB2 -0.53 -0.04 0.02 -0.04 2.28 1.69 1dppG1 PRO 471 HB3 -2.20 0.00 0.02 -0.04 2.02 -0.20 1dppG1 PRO 471 HG2 -0.98 -0.02 -0.06 -0.04 2.03 0.93 1dppG1 PRO 471 HG3 -2.15 -0.05 -0.02 -0.04 2.03 -0.22 1dppG1 PRO 471 HD2 -0.66 0.23 0.14 -0.04 3.68 3.34 1dppG1 PRO 471 HD3 -1.02 0.02 -0.24 -0.04 3.65 2.37 1dppG1 ALA 472 H -0.27 0.23 -0.34 -0.55 8.40 7.48 1dppG1 ALA 472 HA -0.32 0.13 0.68 -0.75 4.34 4.08 1dppG1 ALA 472 HB3 -0.12 -0.01 -0.25 -0.04 1.41 0.99 1dppG1 LEU 473 H -0.31 0.73 0.21 -0.55 8.37 8.45 1dppG1 LEU 473 HA -0.07 0.17 0.75 -0.75 4.35 4.44 1dppG1 LEU 473 HB2 -0.02 0.09 0.00 -0.04 1.64 1.67 1dppG1 LEU 473 HB3 -0.16 -0.07 0.21 -0.04 1.64 1.58 1dppG1 LEU 473 HG -0.01 -0.11 -0.13 -0.04 1.64 1.36 1dppG1 LEU 473 HD13 0.02 0.03 -0.03 -0.04 0.93 0.90 1dppG1 LEU 473 HD23 0.10 0.00 -0.06 -0.04 0.89 0.88 1dppG1 ILE 474 H -0.07 0.26 -0.02 -0.55 8.25 7.87 1dppG1 ILE 474 HA 0.05 -0.03 0.45 -0.75 4.18 3.90 1dppG1 ILE 474 HB -0.05 0.06 -0.08 -0.04 1.89 1.78 1dppG1 ILE 474 HG12 -0.12 -0.08 -0.56 -0.04 1.49 0.69 1dppG1 ILE 474 HG13 -0.14 -0.02 -0.29 -0.04 1.21 0.72 1dppG1 ILE 474 HG23 -0.08 0.02 -0.57 -0.04 0.93 0.26 1dppG1 ILE 474 HD13 -0.25 0.00 -0.26 -0.04 0.88 0.33 1dppG1 ILE 475 H 0.06 0.50 0.48 -0.55 8.25 8.75 1dppG1 ILE 475 HA -0.01 0.20 0.98 -0.75 4.18 4.60 1dppG1 ILE 475 HB 0.07 0.04 0.06 -0.04 1.89 2.03 1dppG1 ILE 475 HG12 0.01 0.01 -0.14 -0.04 1.49 1.33 1dppG1 ILE 475 HG13 0.04 0.17 -0.03 -0.04 1.21 1.35 1dppG1 ILE 475 HG23 0.08 -0.03 -0.17 -0.04 0.93 0.77 1dppG1 ILE 475 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.72 1dppG1 ALA 476 H -0.03 0.34 0.34 -0.55 8.40 8.50 1dppG1 ALA 476 HA -0.24 0.12 0.72 -0.75 4.34 4.19 1dppG1 ALA 476 HB3 -0.50 0.02 -0.17 -0.04 1.41 0.72 1dppG1 HIS 477 H -0.14 0.52 0.23 -0.55 8.41 8.47 1dppG1 HIS 477 HA 0.05 0.17 0.74 -0.75 4.63 4.84 1dppG1 HIS 477 HB2 -0.02 -0.02 0.14 -0.04 3.26 3.32 1dppG1 HIS 477 HB3 0.01 0.02 0.06 -0.04 3.20 3.25 1dppG1 HIS 477 HD2 0.03 0.05 0.04 -0.04 6.97 7.05 1dppG1 HIS 477 HE1 0.02 0.14 -0.63 -0.04 7.75 7.23 1dppG1 SER 478 H 0.16 0.13 0.08 -0.55 8.46 8.29 1dppG1 SER 478 HA 0.06 0.16 1.13 -0.75 4.49 5.08 1dppG1 SER 478 HB2 0.24 -0.09 -0.05 -0.04 3.95 4.01 1dppG1 SER 478 HB3 0.16 0.09 0.01 -0.04 3.93 4.14 1dppG1 THR 479 H 0.09 0.85 0.43 -0.55 8.28 9.11 1dppG1 THR 479 HA -0.08 -0.16 0.82 -0.75 4.39 4.21 1dppG1 THR 479 HB -0.04 0.16 0.19 -0.04 4.32 4.59 1dppG1 THR 479 HG23 -0.66 -0.00 -0.21 -0.04 1.22 0.31 1dppG1 VAL 480 H -0.18 0.47 0.31 -0.55 8.24 8.29 1dppG1 VAL 480 HA 0.00 0.09 0.69 -0.75 4.13 4.16 1dppG1 VAL 480 HB -0.08 0.13 0.08 -0.04 2.12 2.22 1dppG1 VAL 480 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.70 1dppG1 VAL 480 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.82 1dppG1 PHE 481 H 0.17 0.21 0.16 -0.55 8.34 8.33 1dppG1 PHE 481 HA 0.03 0.33 0.97 -0.75 4.62 5.20 1dppG1 PHE 481 HB2 0.02 -0.03 0.12 -0.04 3.15 3.22 1dppG1 PHE 481 HB3 -0.01 -0.00 -0.08 -0.04 3.06 2.93 1dppG1 PHE 481 HD2 0.02 0.06 -0.11 -0.04 7.28 7.21 1dppG1 PHE 481 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.31 1dppG1 PHE 481 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1dppG1 GLU 482 H 0.14 0.77 0.14 -0.55 8.60 9.11 1dppG1 GLU 482 HA 0.07 0.21 1.02 -0.75 4.29 4.83 1dppG1 GLU 482 HB2 0.18 -0.04 0.10 -0.04 2.09 2.29 1dppG1 GLU 482 HB3 0.14 0.05 -0.01 -0.04 1.99 2.13 1dppG1 GLU 482 HG2 0.12 -0.09 -0.44 -0.04 2.34 1.89 1dppG1 GLU 482 HG3 0.17 -0.06 -0.14 -0.04 2.34 2.27 1dppG1 PRO 483 HA -0.01 0.05 0.54 -0.51 4.44 4.51 1dppG1 PRO 483 HB2 -0.05 -0.02 -0.01 -0.04 2.28 2.16 1dppG1 PRO 483 HB3 -0.06 0.01 -0.05 -0.04 2.02 1.88 1dppG1 PRO 483 HG2 -0.10 -0.02 -0.09 -0.04 2.03 1.78 1dppG1 PRO 483 HG3 -0.07 0.01 -0.12 -0.04 2.03 1.81 1dppG1 PRO 483 HD2 -0.04 0.39 0.21 -0.04 3.68 4.20 1dppG1 PRO 483 HD3 0.02 0.27 -0.07 -0.04 3.65 3.84 1dppG1 VAL 484 H -0.02 0.48 0.18 -0.55 8.24 8.33 1dppG1 VAL 484 HA -0.10 0.19 0.98 -0.75 4.13 4.45 1dppG1 VAL 484 HB -0.04 0.06 0.14 -0.04 2.12 2.23 1dppG1 VAL 484 HG13 -0.10 0.04 -0.03 -0.04 0.97 0.83 1dppG1 VAL 484 HG23 -0.36 -0.00 -0.30 -0.04 0.95 0.25 1dppG1 ARG 485 H -0.04 0.72 0.35 -0.55 8.46 8.93 1dppG1 ARG 485 HA -0.00 0.15 0.68 -0.75 4.34 4.42 1dppG1 ARG 485 HB2 -0.02 -0.02 0.31 -0.04 1.90 2.13 1dppG1 ARG 485 HB3 -0.01 -0.19 0.13 -0.04 1.80 1.69 1dppG1 ARG 485 HG2 -0.01 0.07 0.22 -0.04 1.67 1.90 1dppG1 ARG 485 HG3 -0.02 -0.01 0.18 -0.04 1.67 1.79 1dppG1 ARG 485 HD2 0.00 0.03 0.23 -0.04 3.22 3.44 1dppG1 ARG 485 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1dppG1 LYS 486 H 0.01 0.54 0.35 -0.55 8.42 8.76 1dppG1 LYS 486 HA 0.02 0.12 0.37 -0.75 4.32 4.07 1dppG1 LYS 486 HB2 0.01 0.14 0.18 -0.04 1.87 2.16 1dppG1 LYS 486 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 1dppG1 LYS 486 HG2 0.02 -0.06 0.05 -0.04 1.46 1.43 1dppG1 LYS 486 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1dppG1 LYS 486 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 1dppG1 LYS 486 HD3 0.01 0.30 0.04 -0.04 1.68 1.99 1dppG1 LYS 486 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 1dppG1 LYS 486 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 1dppG1 GLU 487 H 0.01 0.06 -0.23 -0.55 8.60 7.89 1dppG1 GLU 487 HA 0.01 0.06 0.40 -0.75 4.29 4.00 1dppG1 GLU 487 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 1dppG1 GLU 487 HB3 0.01 -0.14 0.13 -0.04 1.99 1.95 1dppG1 GLU 487 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1dppG1 GLU 487 HG3 0.01 0.00 0.06 -0.04 2.34 2.36 1dppG1 VAL 488 H 0.01 0.53 -0.47 -0.55 8.24 7.76 1dppG1 VAL 488 HA 0.04 0.05 0.77 -0.75 4.13 4.23 1dppG1 VAL 488 HB 0.02 0.13 0.07 -0.04 2.12 2.29 1dppG1 VAL 488 HG13 0.09 -0.03 -0.28 -0.04 0.97 0.71 1dppG1 VAL 488 HG23 -0.01 -0.04 -0.05 -0.04 0.95 0.81 1dppG1 LYS 489 H 0.06 0.66 0.32 -0.55 8.42 8.90 1dppG1 LYS 489 HA 0.06 0.13 0.89 -0.75 4.32 4.65 1dppG1 LYS 489 HB2 0.05 0.12 0.19 -0.04 1.87 2.18 1dppG1 LYS 489 HB3 0.04 -0.07 0.06 -0.04 1.79 1.79 1dppG1 LYS 489 HG2 0.03 0.10 -0.06 -0.04 1.46 1.49 1dppG1 LYS 489 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.38 1dppG1 LYS 489 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.60 1dppG1 LYS 489 HD3 0.04 0.09 -0.15 -0.04 1.68 1.62 1dppG1 LYS 489 HE2 0.03 0.13 -0.12 -0.04 2.99 2.99 1dppG1 LYS 489 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.85 1dppG1 GLY 490 H 0.07 0.15 0.16 -0.55 8.43 8.27 1dppG1 GLY 490 HA2 0.06 0.01 0.25 -0.51 4.01 3.82 1dppG1 GLY 490 HA3 0.07 0.18 0.41 -0.51 4.01 4.16 1dppG1 TYR 491 H 0.21 0.12 -0.17 -0.55 8.29 7.90 1dppG1 TYR 491 HA 0.06 0.09 0.44 -0.75 4.56 4.39 1dppG1 TYR 491 HB2 0.09 0.02 -0.12 -0.04 3.06 3.00 1dppG1 TYR 491 HB3 0.06 0.02 -0.05 -0.04 2.98 2.98 1dppG1 TYR 491 HD2 0.11 0.00 -0.23 -0.04 7.15 6.99 1dppG1 TYR 491 HE2 -0.00 -0.04 -0.18 -0.04 6.85 6.58 1dppG1 VAL 492 H -0.59 0.21 0.09 -0.55 8.24 7.41 1dppG1 VAL 492 HA -0.10 0.17 0.81 -0.75 4.13 4.26 1dppG1 VAL 492 HB -0.20 -0.10 -0.04 -0.04 2.12 1.74 1dppG1 VAL 492 HG13 -0.10 0.04 -0.29 -0.04 0.97 0.59 1dppG1 VAL 492 HG23 -0.06 0.06 -0.27 -0.04 0.95 0.63 1dppG1 VAL 493 H -0.06 0.19 0.02 -0.55 8.24 7.85 1dppG1 VAL 493 HA -0.11 0.05 0.50 -0.75 4.13 3.82 1dppG1 VAL 493 HB -0.00 0.02 0.04 -0.04 2.12 2.14 1dppG1 VAL 493 HG13 -0.01 -0.00 -0.33 -0.04 0.97 0.59 1dppG1 VAL 493 HG23 0.16 0.01 -0.15 -0.04 0.95 0.94 1dppG1 ASP 494 H -0.16 0.24 0.16 -0.55 8.40 8.10 1dppG1 ASP 494 HA -0.08 0.13 0.64 -0.75 4.63 4.57 1dppG1 ASP 494 HB2 0.00 0.06 0.05 -0.04 2.71 2.78 1dppG1 ASP 494 HB3 -0.12 0.21 0.17 -0.04 2.70 2.92 1dppG1 PRO 495 HA -0.03 0.11 0.32 -0.51 4.44 4.33 1dppG1 PRO 495 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.10 1dppG1 PRO 495 HB3 -0.03 0.12 0.05 -0.04 2.02 2.11 1dppG1 PRO 495 HG2 -0.09 -0.05 -0.15 -0.04 2.03 1.70 1dppG1 PRO 495 HG3 -0.05 0.13 -0.17 -0.04 2.03 1.90 1dppG1 PRO 495 HD2 -0.06 -0.11 0.12 -0.04 3.68 3.59 1dppG1 PRO 495 HD3 -0.05 0.39 0.19 -0.04 3.65 4.14 1dppG1 LEU 496 H -0.07 0.09 -0.41 -0.55 8.37 7.43 1dppG1 LEU 496 HA -0.07 0.20 0.36 -0.75 4.35 4.09 1dppG1 LEU 496 HB2 -0.07 -0.08 -0.08 -0.04 1.64 1.37 1dppG1 LEU 496 HB3 -0.10 0.08 0.08 -0.04 1.64 1.66 1dppG1 LEU 496 HG -0.19 -0.03 -0.17 -0.04 1.64 1.21 1dppG1 LEU 496 HD13 -0.58 0.05 -0.11 -0.04 0.93 0.26 1dppG1 LEU 496 HD23 -0.18 -0.03 -0.49 -0.04 0.89 0.15 1dppG1 GLY 497 H -0.06 0.50 -0.73 -0.55 8.43 7.59 1dppG1 GLY 497 HA2 -0.05 0.05 0.23 -0.51 4.01 3.73 1dppG1 GLY 497 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 1dppG1 LYS 498 H -0.11 -0.00 -0.32 -0.55 8.42 7.43 1dppG1 LYS 498 HA -0.12 0.13 0.64 -0.75 4.32 4.22 1dppG1 LYS 498 HB2 -0.29 -0.04 -0.12 -0.04 1.87 1.38 1dppG1 LYS 498 HB3 -0.40 -0.01 -0.07 -0.04 1.79 1.27 1dppG1 LYS 498 HG2 -0.04 0.05 -0.18 -0.04 1.46 1.25 1dppG1 LYS 498 HG3 -0.06 0.03 -0.09 -0.04 1.46 1.29 1dppG1 LYS 498 HD2 0.00 -0.05 -0.12 -0.04 1.69 1.48 1dppG1 LYS 498 HD3 0.02 0.05 -0.25 -0.04 1.68 1.46 1dppG1 LYS 498 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1dppG1 LYS 498 HE3 0.15 -0.09 -0.05 -0.04 2.99 2.95 1dppG1 HIS 499 H -0.21 0.19 0.00 -0.55 8.41 7.85 1dppG1 HIS 499 HA -0.27 0.18 0.81 -0.75 4.63 4.60 1dppG1 HIS 499 HB2 -0.50 -0.02 0.10 -0.04 3.26 2.80 1dppG1 HIS 499 HB3 -0.66 0.05 -0.06 -0.04 3.20 2.49 1dppG1 HIS 499 HD2 0.11 0.05 -0.14 -0.04 6.97 6.95 1dppG1 HIS 499 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.62 1dppG1 HIS 500 H -0.26 0.22 -0.01 -0.55 8.41 7.82 1dppG1 HIS 500 HA -0.26 0.13 0.71 -0.75 4.63 4.45 1dppG1 HIS 500 HB2 -0.23 0.06 0.11 -0.04 3.26 3.16 1dppG1 HIS 500 HB3 -0.11 -0.07 -0.02 -0.04 3.20 2.96 1dppG1 HIS 500 HD2 -0.18 0.04 -0.10 -0.04 6.97 6.69 1dppG1 HIS 500 HE1 0.00 0.07 -0.02 -0.04 7.75 7.75 1dppG1 PHE 501 H 0.07 0.18 0.13 -0.55 8.34 8.17 1dppG1 PHE 501 HA 0.15 0.22 0.88 -0.75 4.62 5.12 1dppG1 PHE 501 HB2 0.02 0.04 -0.04 -0.04 3.15 3.13 1dppG1 PHE 501 HB3 0.09 0.04 0.03 -0.04 3.06 3.18 1dppG1 PHE 501 HD2 0.07 0.04 -0.15 -0.04 7.28 7.20 1dppG1 PHE 501 HE2 -0.41 -0.00 -0.17 -0.04 7.38 6.75 1dppG1 PHE 501 HZ -0.88 -0.03 -0.20 -0.04 7.32 6.17 1dppG1 GLU 502 H 0.21 0.01 0.03 -0.55 8.60 8.30 1dppG1 GLU 502 HA 0.13 0.15 0.48 -0.75 4.29 4.29 1dppG1 GLU 502 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 1dppG1 GLU 502 HB3 -0.12 0.15 0.08 -0.04 1.99 2.06 1dppG1 GLU 502 HG2 -0.05 0.10 0.09 -0.04 2.34 2.44 1dppG1 GLU 502 HG3 0.16 -0.01 0.09 -0.04 2.34 2.54 1dppG1 ASN 503 H 0.05 -0.02 -0.06 -0.55 8.53 7.95 1dppG1 ASN 503 HA 0.02 0.10 0.35 -0.75 4.76 4.48 1dppG1 ASN 503 HB2 0.00 0.06 0.05 -0.04 2.88 2.94 1dppG1 ASN 503 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.74 1dppG1 ASN 503 HD21 -0.10 -0.12 -0.00 -0.04 7.03 6.76 1dppG1 ASN 503 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.63 1dppG1 VAL 504 H 0.17 -0.08 -0.79 -0.55 8.24 6.99 1dppG1 VAL 504 HA 0.13 0.24 0.49 -0.75 4.13 4.23 1dppG1 VAL 504 HB 0.33 -0.08 -0.06 -0.04 2.12 2.27 1dppG1 VAL 504 HG13 0.17 -0.03 -0.31 -0.04 0.97 0.76 1dppG1 VAL 504 HG23 0.32 0.02 -0.29 -0.04 0.95 0.96 1dppG1 SER 505 H 0.10 0.55 0.15 -0.55 8.46 8.71 1dppG1 SER 505 HA 0.07 0.10 0.60 -0.75 4.49 4.51 1dppG1 SER 505 HB2 0.04 0.04 0.02 -0.04 3.95 4.01 1dppG1 SER 505 HB3 0.05 0.08 -0.14 -0.04 3.93 3.87 1dppG1 ILE 506 H 0.05 0.19 0.05 -0.55 8.25 7.99 1dppG1 ILE 506 HA 0.03 0.26 0.91 -0.75 4.18 4.63 1dppG1 ILE 506 HB 0.02 -0.06 -0.01 -0.04 1.89 1.79 1dppG1 ILE 506 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 1dppG1 ILE 506 HG13 0.01 -0.00 -0.14 -0.04 1.21 1.03 1dppG1 ILE 506 HG23 0.02 0.04 -0.15 -0.04 0.93 0.80 1dppG1 ILE 506 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.84 1dppG1 GLU 507 H 0.02 0.24 0.11 -0.55 8.60 8.42 1dppG1 GLU 507 HA 0.02 0.18 0.46 -0.75 4.29 4.19 1dppG1 GLU 507 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1dppG1 GLU 507 HB3 0.02 0.08 -0.39 -0.04 1.99 1.66 1dppG1 GLU 507 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1dppG1 GLU 507 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.28