============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TRP 24 1.040 21.655 4.951 18.611 -99.200 -91.000 TRP6 24 1.020 22.059 7.198 18.053 -99.200 -91.000 TYR 56 0.840 25.678 11.043 0.690 -99.200 -91.000 PHE 61 1.000 17.018 8.832 19.471 -99.200 -91.000 TRP 71 1.040 7.542 2.900 21.681 -99.200 -91.000 TRP6 71 1.020 9.577 3.520 22.705 -99.200 -91.000 PHE 77 1.000 17.544 14.122 9.164 -99.200 -91.000 PHE 87 1.000 17.454 26.223 4.086 -99.200 -91.000 TRP 88 1.040 20.126 33.391 1.704 -99.200 -91.000 TRP6 88 1.020 17.860 33.503 1.021 -99.200 -91.000 HIS 96 0.900 14.783 34.315 21.134 -99.200 -91.000 TYR 115 0.840 8.677 21.167 9.771 -99.200 -91.000 PHE 116 1.000 5.597 14.101 8.888 -99.200 -91.000 PHE 124 1.000 19.412 18.395 1.450 -99.200 -91.000 TYR 127 0.840 23.216 15.245 -0.242 -99.200 -91.000 PHE 130 1.000 14.964 6.977 8.293 -99.200 -91.000 TYR 144 0.840 11.595 3.003 5.444 -99.200 -91.000 TYR 146 0.840 12.129 12.113 6.520 -99.200 -91.000 TRP 153 1.040 17.544 19.479 6.775 -99.200 -91.000 TRP6 153 1.020 16.626 20.320 4.785 -99.200 -91.000 PHE 160 1.000 4.705 24.525 7.334 -99.200 -91.000 PHE 171 1.000 -4.134 31.522 19.068 -99.200 -91.000 TYR 181 0.840 11.961 31.273 18.492 -99.200 -91.000 TYR 183 0.840 15.795 25.599 18.064 -99.200 -91.000 TYR 188 0.840 10.108 26.367 22.625 -99.200 -91.000 HIS 198 0.900 -0.306 29.774 28.962 -99.200 -91.000 HIS 208 0.900 -5.907 28.863 13.813 -99.200 -91.000 TRP 212 1.040 -5.312 26.028 7.995 -99.200 -91.000 TRP6 212 1.020 -7.054 27.175 9.076 -99.200 -91.000 TYR 220 0.840 8.246 21.303 30.288 -99.200 -91.000 HIS 223 0.900 4.772 28.593 34.949 -99.200 -91.000 TRP 227 1.040 13.568 29.409 33.497 -99.200 -91.000 TRP6 227 1.020 13.510 29.569 31.158 -99.200 -91.000 TRP 240 1.040 36.239 32.135 59.821 -99.200 -91.000 TRP6 240 1.020 35.333 31.858 57.660 -99.200 -91.000 TRP 254 1.040 36.866 29.827 39.671 -99.200 -91.000 TRP6 254 1.020 34.687 30.269 40.467 -99.200 -91.000 TYR 259 0.840 31.523 38.398 40.432 -99.200 -91.000 HIS 303 0.900 25.842 44.345 36.208 -99.200 -91.000 TYR 306 0.840 31.121 41.469 26.182 -99.200 -91.000 TYR 307 0.840 23.121 35.902 22.161 -99.200 -91.000 TRP 325 1.040 22.595 16.922 38.587 -99.200 -91.000 TRP6 325 1.020 24.207 15.523 37.606 -99.200 -91.000 TYR 327 0.840 21.782 25.821 34.392 -99.200 -91.000 TYR 330 0.840 31.476 28.743 29.220 -99.200 -91.000 PHE 334 1.000 37.985 31.945 33.385 -99.200 -91.000 TYR 342 0.840 17.408 19.097 37.097 -99.200 -91.000 HIS 349 0.900 13.391 11.852 38.981 -99.200 -91.000 TRP 371 1.040 20.858 34.115 24.845 -99.200 -91.000 TRP6 371 1.020 21.229 32.539 26.552 -99.200 -91.000 PHE 377 1.000 23.669 21.148 27.113 -99.200 -91.000 TRP 386 1.040 25.433 11.257 26.589 -99.200 -91.000 TRP6 386 1.020 23.867 12.417 27.904 -99.200 -91.000 TRP 389 1.040 23.424 3.195 30.738 -99.200 -91.000 TRP6 389 1.020 21.923 1.397 30.539 -99.200 -91.000 TRP 390 1.040 22.242 9.675 24.059 -99.200 -91.000 TRP6 390 1.020 20.686 10.878 22.769 -99.200 -91.000 TYR 393 0.840 17.272 7.222 31.550 -99.200 -91.000 TRP 394 1.040 16.549 13.702 23.546 -99.200 -91.000 TRP6 394 1.020 18.049 15.126 24.660 -99.200 -91.000 TRP 398 1.040 14.658 20.828 20.984 -99.200 -91.000 TRP6 398 1.020 15.612 20.302 23.064 -99.200 -91.000 TRP 402 1.040 26.457 14.643 23.016 -99.200 -91.000 TRP6 402 1.020 24.113 14.369 23.113 -99.200 -91.000 PHE 404 1.000 30.311 12.225 25.673 -99.200 -91.000 TRP 414 1.040 30.714 27.033 39.036 -99.200 -91.000 TRP6 414 1.020 29.970 29.243 38.689 -99.200 -91.000 TYR 415 0.840 25.370 24.592 47.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ithD1 PRO 1 HA 0.02 -0.11 0.22 -0.51 4.44 4.07 3ithD1 PRO 1 HB2 0.04 0.02 0.07 -0.04 2.28 2.36 3ithD1 PRO 1 HB3 0.03 -0.07 0.03 -0.04 2.02 1.96 3ithD1 PRO 1 HG2 0.02 0.09 0.07 -0.04 2.03 2.16 3ithD1 PRO 1 HG3 0.02 -0.08 0.05 -0.04 2.03 1.97 3ithD1 PRO 1 HD2 0.02 0.07 0.08 -0.04 3.68 3.81 3ithD1 PRO 1 HD3 0.01 -0.05 0.04 -0.04 3.65 3.61 3ithD1 ILE 2 H 0.04 0.14 0.10 -0.55 8.25 7.98 3ithD1 ILE 2 HA 0.06 -0.02 0.42 -0.75 4.18 3.89 3ithD1 ILE 2 HB 0.07 0.27 0.16 -0.04 1.89 2.36 3ithD1 ILE 2 HG12 0.03 -0.07 0.05 -0.04 1.49 1.47 3ithD1 ILE 2 HG13 0.04 -0.05 -0.23 -0.04 1.21 0.93 3ithD1 ILE 2 HG23 0.06 -0.00 0.12 -0.04 0.93 1.07 3ithD1 ILE 2 HD13 0.04 0.01 -0.04 -0.04 0.88 0.84 3ithD1 SER 3 H 0.08 0.17 0.17 -0.55 8.46 8.33 3ithD1 SER 3 HA 0.05 0.15 0.41 -0.75 4.49 4.35 3ithD1 SER 3 HB2 0.06 -0.09 0.11 -0.04 3.95 3.99 3ithD1 SER 3 HB3 0.07 0.02 0.15 -0.04 3.93 4.13 3ithD1 PRO 4 HA 0.04 0.10 0.41 -0.51 4.44 4.48 3ithD1 PRO 4 HB2 0.03 -0.05 0.02 -0.04 2.28 2.24 3ithD1 PRO 4 HB3 0.03 -0.02 0.14 -0.04 2.02 2.12 3ithD1 PRO 4 HG2 0.02 -0.04 0.07 -0.04 2.03 2.04 3ithD1 PRO 4 HG3 0.03 0.10 0.07 -0.04 2.03 2.18 3ithD1 PRO 4 HD2 0.03 -0.02 0.19 -0.04 3.68 3.84 3ithD1 PRO 4 HD3 0.04 0.62 0.34 -0.04 3.65 4.61 3ithD1 ILE 5 H 0.05 -0.04 -0.95 -0.55 8.25 6.76 3ithD1 ILE 5 HA 0.04 -0.04 0.62 -0.75 4.18 4.05 3ithD1 ILE 5 HB 0.06 0.02 0.10 -0.04 1.89 2.02 3ithD1 ILE 5 HG12 0.05 -0.00 0.02 -0.04 1.49 1.51 3ithD1 ILE 5 HG13 0.04 -0.02 0.02 -0.04 1.21 1.21 3ithD1 ILE 5 HG23 0.05 0.02 -0.10 -0.04 0.93 0.86 3ithD1 ILE 5 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 3ithD1 GLU 6 H 0.04 0.02 0.15 -0.55 8.60 8.26 3ithD1 GLU 6 HA 0.05 0.08 -0.01 -0.75 4.29 3.65 3ithD1 GLU 6 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 3ithD1 GLU 6 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 3ithD1 GLU 6 HG2 0.03 -0.07 0.05 -0.04 2.34 2.32 3ithD1 GLU 6 HG3 0.03 0.13 0.05 -0.04 2.34 2.52 3ithD1 THR 7 H 0.05 -0.01 0.08 -0.55 8.28 7.85 3ithD1 THR 7 HA 0.07 0.28 0.28 -0.75 4.39 4.27 3ithD1 THR 7 HB 0.08 -0.13 0.00 -0.04 4.32 4.23 3ithD1 THR 7 HG23 0.07 0.06 -0.38 -0.04 1.22 0.93 3ithD1 VAL 8 H 0.08 0.17 0.13 -0.55 8.24 8.08 3ithD1 VAL 8 HA 0.03 0.23 0.85 -0.75 4.13 4.48 3ithD1 VAL 8 HB 0.08 -0.07 0.15 -0.04 2.12 2.24 3ithD1 VAL 8 HG13 -0.04 0.03 -0.14 -0.04 0.97 0.78 3ithD1 VAL 8 HG23 0.06 0.02 0.00 -0.04 0.95 0.99 3ithD1 PRO 9 HA 0.01 -0.07 0.46 -0.51 4.44 4.33 3ithD1 PRO 9 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.24 3ithD1 PRO 9 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 3ithD1 PRO 9 HG2 -0.03 0.04 0.15 -0.04 2.03 2.15 3ithD1 PRO 9 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 3ithD1 PRO 9 HD2 0.01 0.12 0.31 -0.04 3.68 4.07 3ithD1 PRO 9 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 3ithD1 VAL 10 H -0.02 0.14 0.25 -0.55 8.24 8.06 3ithD1 VAL 10 HA -0.18 0.19 0.83 -0.75 4.13 4.22 3ithD1 VAL 10 HB -0.16 -0.06 0.07 -0.04 2.12 1.93 3ithD1 VAL 10 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.60 3ithD1 VAL 10 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 3ithD1 LYS 11 H -0.10 0.26 0.14 -0.55 8.42 8.16 3ithD1 LYS 11 HA 0.17 0.14 0.86 -0.75 4.32 4.73 3ithD1 LYS 11 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.77 3ithD1 LYS 11 HB3 0.06 0.14 0.01 -0.04 1.79 1.95 3ithD1 LYS 11 HG2 0.12 0.01 0.02 -0.04 1.46 1.56 3ithD1 LYS 11 HG3 0.08 0.11 -0.31 -0.04 1.46 1.30 3ithD1 LYS 11 HD2 0.02 -0.01 -0.14 -0.04 1.69 1.52 3ithD1 LYS 11 HD3 0.04 0.01 -0.05 -0.04 1.68 1.65 3ithD1 LYS 11 HE2 0.07 0.01 -0.04 -0.04 2.99 2.98 3ithD1 LYS 11 HE3 0.04 -0.05 -0.10 -0.04 2.99 2.84 3ithD1 LEU 12 H 0.15 0.09 0.13 -0.55 8.37 8.19 3ithD1 LEU 12 HA 0.11 0.04 0.63 -0.75 4.35 4.37 3ithD1 LEU 12 HB2 -0.07 -0.04 0.03 -0.04 1.64 1.52 3ithD1 LEU 12 HB3 -0.07 0.23 0.10 -0.04 1.64 1.86 3ithD1 LEU 12 HG -0.25 -0.14 0.06 -0.04 1.64 1.27 3ithD1 LEU 12 HD13 -0.85 0.03 -0.27 -0.04 0.93 -0.19 3ithD1 LEU 12 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.68 3ithD1 LYS 13 H 0.04 0.33 -0.02 -0.55 8.42 8.21 3ithD1 LYS 13 HA 0.01 0.01 0.43 -0.75 4.32 4.01 3ithD1 LYS 13 HB2 0.02 0.03 -0.04 -0.04 1.87 1.84 3ithD1 LYS 13 HB3 0.01 0.05 -0.08 -0.04 1.79 1.74 3ithD1 LYS 13 HG2 0.02 -0.10 -0.05 -0.04 1.46 1.29 3ithD1 LYS 13 HG3 0.03 -0.02 -0.63 -0.04 1.46 0.80 3ithD1 LYS 13 HD2 0.02 0.12 -0.13 -0.04 1.69 1.66 3ithD1 LYS 13 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 3ithD1 LYS 13 HE2 0.02 -0.15 -0.02 -0.04 2.99 2.80 3ithD1 LYS 13 HE3 0.03 0.21 -0.14 -0.04 2.99 3.04 3ithD1 PRO 14 HA 0.02 -0.01 0.33 -0.51 4.44 4.27 3ithD1 PRO 14 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 3ithD1 PRO 14 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 3ithD1 PRO 14 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3ithD1 PRO 14 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 3ithD1 PRO 14 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 3ithD1 PRO 14 HD3 0.01 0.12 0.21 -0.04 3.65 3.96 3ithD1 GLY 15 H 0.01 0.12 0.16 -0.55 8.43 8.17 3ithD1 GLY 15 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 3ithD1 GLY 15 HA3 0.01 0.02 0.15 -0.51 4.01 3.68 3ithD1 MET 16 H -0.00 0.54 -0.37 -0.55 8.47 8.10 3ithD1 MET 16 HA 0.00 0.08 0.93 -0.75 4.52 4.78 3ithD1 MET 16 HB2 -0.02 0.06 0.07 -0.04 2.15 2.21 3ithD1 MET 16 HB3 -0.01 0.00 0.13 -0.04 2.03 2.11 3ithD1 MET 16 HG2 0.01 -0.06 -0.04 -0.04 2.63 2.50 3ithD1 MET 16 HG3 0.00 0.14 -0.15 -0.04 2.56 2.51 3ithD1 MET 16 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.01 3ithD1 ASP 17 H 0.00 0.08 0.10 -0.55 8.40 8.03 3ithD1 ASP 17 HA -0.06 0.16 0.87 -0.75 4.63 4.85 3ithD1 ASP 17 HB2 0.06 -0.03 0.04 -0.04 2.71 2.74 3ithD1 ASP 17 HB3 0.11 0.13 0.04 -0.04 2.70 2.95 3ithD1 GLY 18 H -0.03 0.04 0.10 -0.55 8.43 7.99 3ithD1 GLY 18 HA2 -0.44 0.14 0.56 -0.51 4.01 3.76 3ithD1 GLY 18 HA3 -0.81 0.02 0.33 -0.51 4.01 3.04 3ithD1 PRO 19 HA 0.09 0.02 0.40 -0.51 4.44 4.43 3ithD1 PRO 19 HB2 0.11 0.19 0.08 -0.04 2.28 2.62 3ithD1 PRO 19 HB3 0.09 -0.11 0.02 -0.04 2.02 1.98 3ithD1 PRO 19 HG2 0.13 -0.00 0.06 -0.04 2.03 2.19 3ithD1 PRO 19 HG3 0.11 0.08 0.07 -0.04 2.03 2.25 3ithD1 PRO 19 HD2 -0.15 0.06 0.28 -0.04 3.68 3.83 3ithD1 PRO 19 HD3 -0.06 0.12 0.16 -0.04 3.65 3.84 3ithD1 LYS 20 H 0.09 0.09 0.10 -0.55 8.42 8.14 3ithD1 LYS 20 HA 0.09 0.10 0.70 -0.75 4.32 4.45 3ithD1 LYS 20 HB2 0.04 -0.09 0.20 -0.04 1.87 1.99 3ithD1 LYS 20 HB3 0.02 0.07 0.17 -0.04 1.79 2.00 3ithD1 LYS 20 HG2 0.14 0.18 -0.45 -0.04 1.46 1.29 3ithD1 LYS 20 HG3 0.09 -0.01 -0.15 -0.04 1.46 1.36 3ithD1 LYS 20 HD2 -0.02 -0.09 0.01 -0.04 1.69 1.55 3ithD1 LYS 20 HD3 -0.11 0.20 -0.01 -0.04 1.68 1.72 3ithD1 LYS 20 HE2 -0.04 -0.00 -0.11 -0.04 2.99 2.79 3ithD1 LYS 20 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.91 3ithD1 VAL 21 H 0.07 0.54 -0.04 -0.55 8.24 8.26 3ithD1 VAL 21 HA 0.06 0.04 0.50 -0.75 4.13 3.98 3ithD1 VAL 21 HB 0.04 0.05 0.06 -0.04 2.12 2.23 3ithD1 VAL 21 HG13 0.11 0.02 -0.04 -0.04 0.97 1.02 3ithD1 VAL 21 HG23 0.08 -0.03 0.06 -0.04 0.95 1.02 3ithD1 LYS 22 H 0.07 0.08 0.14 -0.55 8.42 8.15 3ithD1 LYS 22 HA 0.00 0.10 0.42 -0.75 4.32 4.09 3ithD1 LYS 22 HB2 0.08 -0.04 -0.01 -0.04 1.87 1.86 3ithD1 LYS 22 HB3 0.03 0.05 0.01 -0.04 1.79 1.83 3ithD1 LYS 22 HG2 0.05 0.01 0.09 -0.04 1.46 1.57 3ithD1 LYS 22 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 3ithD1 LYS 22 HD2 0.01 0.04 -0.06 -0.04 1.69 1.65 3ithD1 LYS 22 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 3ithD1 LYS 22 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3ithD1 LYS 22 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 3ithD1 GLN 23 H -0.06 0.14 0.11 -0.55 8.47 8.11 3ithD1 GLN 23 HA -0.40 -0.03 0.56 -0.75 4.36 3.73 3ithD1 GLN 23 HB2 -0.17 0.02 0.14 -0.04 2.15 2.11 3ithD1 GLN 23 HB3 -0.10 -0.06 0.13 -0.04 2.02 1.95 3ithD1 GLN 23 HG2 -0.14 0.02 0.04 -0.04 2.40 2.29 3ithD1 GLN 23 HG3 -0.21 0.14 -0.35 -0.04 2.39 1.93 3ithD1 GLN 23 HE21 -0.58 0.47 0.29 -0.04 6.97 7.11 3ithD1 GLN 23 HE22 -0.45 0.48 0.14 -0.04 7.69 7.82 3ithD1 TRP 24 H -0.75 0.07 0.20 -0.55 7.97 6.94 3ithD1 TRP 24 HA -0.03 0.14 0.69 -0.75 4.62 4.66 3ithD1 TRP 24 HB2 -0.08 0.06 0.11 -0.04 3.23 3.27 3ithD1 TRP 24 HB3 -0.02 -0.01 0.08 -0.04 3.23 3.24 3ithD1 TRP 24 HD1 -0.16 0.22 -0.36 -0.04 7.22 6.88 3ithD1 TRP 24 HE1 -0.39 -0.06 -0.04 -0.04 10.20 9.67 3ithD1 TRP 24 HE3 0.06 0.06 0.05 -0.04 7.59 7.71 3ithD1 TRP 24 HZ2 -1.08 -0.02 -0.14 -0.04 7.44 6.16 3ithD1 TRP 24 HZ3 0.14 0.00 0.01 -0.04 7.13 7.24 3ithD1 TRP 24 HH2 0.17 -0.01 -0.07 -0.04 7.19 7.23 3ithD1 PRO 25 HA 0.03 0.02 0.43 -0.51 4.44 4.40 3ithD1 PRO 25 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.20 3ithD1 PRO 25 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 3ithD1 PRO 25 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 3ithD1 PRO 25 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 3ithD1 PRO 25 HD2 0.15 0.07 0.23 -0.04 3.68 4.10 3ithD1 PRO 25 HD3 0.07 0.15 0.15 -0.04 3.65 3.99 3ithD1 LEU 26 H -0.00 0.11 0.18 -0.55 8.37 8.11 3ithD1 LEU 26 HA 0.04 0.20 0.92 -0.75 4.35 4.75 3ithD1 LEU 26 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.60 3ithD1 LEU 26 HB3 -0.04 -0.14 0.17 -0.04 1.64 1.59 3ithD1 LEU 26 HG -0.03 0.13 -0.02 -0.04 1.64 1.68 3ithD1 LEU 26 HD13 -0.06 0.03 0.01 -0.04 0.93 0.87 3ithD1 LEU 26 HD23 0.16 0.05 0.06 -0.04 0.89 1.12 3ithD1 THR 27 H -0.05 0.13 0.15 -0.55 8.28 7.96 3ithD1 THR 27 HA -0.04 0.21 0.72 -0.75 4.39 4.52 3ithD1 THR 27 HB -0.02 -0.09 0.17 -0.04 4.32 4.34 3ithD1 THR 27 HG23 -0.02 0.06 0.05 -0.04 1.22 1.26 3ithD1 GLU 28 H -0.04 0.20 0.17 -0.55 8.60 8.39 3ithD1 GLU 28 HA -0.06 0.11 0.40 -0.75 4.29 3.99 3ithD1 GLU 28 HB2 -0.03 0.04 0.17 -0.04 2.09 2.23 3ithD1 GLU 28 HB3 -0.03 -0.03 0.15 -0.04 1.99 2.05 3ithD1 GLU 28 HG2 -0.03 0.02 -0.12 -0.04 2.34 2.16 3ithD1 GLU 28 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 3ithD1 GLU 29 H -0.06 0.09 -0.09 -0.55 8.60 7.99 3ithD1 GLU 29 HA -0.10 0.09 0.27 -0.75 4.29 3.80 3ithD1 GLU 29 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 3ithD1 GLU 29 HB3 0.00 -0.06 0.09 -0.04 1.99 1.98 3ithD1 GLU 29 HG2 -0.05 0.04 -0.26 -0.04 2.34 2.03 3ithD1 GLU 29 HG3 0.32 0.04 -0.00 -0.04 2.34 2.65 3ithD1 LYS 30 H -0.27 0.00 -0.39 -0.55 8.42 7.21 3ithD1 LYS 30 HA -1.01 0.12 0.54 -0.75 4.32 3.22 3ithD1 LYS 30 HB2 -0.20 -0.04 0.17 -0.04 1.87 1.76 3ithD1 LYS 30 HB3 -0.24 0.05 0.02 -0.04 1.79 1.58 3ithD1 LYS 30 HG2 -0.46 0.11 0.04 -0.04 1.46 1.11 3ithD1 LYS 30 HG3 -0.44 -0.07 -0.01 -0.04 1.46 0.89 3ithD1 LYS 30 HD2 -0.06 -0.27 0.13 -0.04 1.69 1.44 3ithD1 LYS 30 HD3 0.02 0.04 0.10 -0.04 1.68 1.81 3ithD1 LYS 30 HE2 0.11 -0.04 -0.00 -0.04 2.99 3.02 3ithD1 LYS 30 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3ithD1 ILE 31 H -0.16 0.56 0.00 -0.55 8.25 8.10 3ithD1 ILE 31 HA -0.11 0.02 0.35 -0.75 4.18 3.69 3ithD1 ILE 31 HB -0.09 0.04 0.13 -0.04 1.89 1.94 3ithD1 ILE 31 HG12 -0.07 -0.01 -0.01 -0.04 1.49 1.37 3ithD1 ILE 31 HG13 -0.08 0.25 -0.15 -0.04 1.21 1.20 3ithD1 ILE 31 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.74 3ithD1 ILE 31 HD13 -0.04 0.04 -0.16 -0.04 0.88 0.68 3ithD1 LYS 32 H -0.17 0.69 -0.30 -0.55 8.42 8.08 3ithD1 LYS 32 HA -0.07 0.02 0.46 -0.75 4.32 3.98 3ithD1 LYS 32 HB2 -0.11 0.05 0.06 -0.04 1.87 1.83 3ithD1 LYS 32 HB3 -0.06 -0.02 -0.02 -0.04 1.79 1.65 3ithD1 LYS 32 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 3ithD1 LYS 32 HG3 -0.05 -0.01 -0.04 -0.04 1.46 1.32 3ithD1 LYS 32 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 3ithD1 LYS 32 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 3ithD1 LYS 32 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.84 3ithD1 LYS 32 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3ithD1 ALA 33 H -0.34 0.44 -0.10 -0.55 8.40 7.85 3ithD1 ALA 33 HA -0.09 -0.01 0.47 -0.75 4.34 3.97 3ithD1 ALA 33 HB3 -0.48 0.02 0.13 -0.04 1.41 1.04 3ithD1 LEU 34 H -0.17 0.51 -0.20 -0.55 8.37 7.96 3ithD1 LEU 34 HA -0.05 0.07 0.50 -0.75 4.35 4.11 3ithD1 LEU 34 HB2 -0.07 0.07 0.02 -0.04 1.64 1.62 3ithD1 LEU 34 HB3 -0.00 -0.02 -0.07 -0.04 1.64 1.51 3ithD1 LEU 34 HG -0.12 0.00 -0.18 -0.04 1.64 1.30 3ithD1 LEU 34 HD13 -0.06 -0.04 -0.24 -0.04 0.93 0.55 3ithD1 LEU 34 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.70 3ithD1 VAL 35 H -0.05 0.43 -0.24 -0.55 8.24 7.82 3ithD1 VAL 35 HA 0.02 0.04 0.44 -0.75 4.13 3.88 3ithD1 VAL 35 HB -0.03 0.15 0.22 -0.04 2.12 2.42 3ithD1 VAL 35 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 3ithD1 VAL 35 HG23 -0.01 0.03 0.05 -0.04 0.95 0.98 3ithD1 GLU 36 H -0.02 0.45 -0.02 -0.55 8.60 8.46 3ithD1 GLU 36 HA -0.00 0.01 0.47 -0.75 4.29 4.02 3ithD1 GLU 36 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 3ithD1 GLU 36 HB3 0.01 0.08 0.14 -0.04 1.99 2.17 3ithD1 GLU 36 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.18 3ithD1 GLU 36 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 3ithD1 ILE 37 H -0.01 0.49 -0.16 -0.55 8.25 8.02 3ithD1 ILE 37 HA 0.00 0.00 0.33 -0.75 4.18 3.77 3ithD1 ILE 37 HB -0.02 0.07 0.08 -0.04 1.89 1.97 3ithD1 ILE 37 HG12 0.04 -0.06 0.03 -0.04 1.49 1.46 3ithD1 ILE 37 HG13 0.02 0.38 0.15 -0.04 1.21 1.72 3ithD1 ILE 37 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.73 3ithD1 ILE 37 HD13 0.05 -0.01 -0.24 -0.04 0.88 0.64 3ithD1 CYS 38 H -0.06 0.51 -0.33 -0.55 8.50 8.07 3ithD1 CYS 38 HA -0.25 0.03 0.42 -0.75 4.58 4.03 3ithD1 CYS 38 HB2 -0.13 0.09 0.10 -0.04 2.97 2.99 3ithD1 CYS 38 HB3 -1.02 -0.06 -0.09 -0.04 2.97 1.75 3ithD1 THR 39 H -0.02 0.76 0.02 -0.55 8.28 8.48 3ithD1 THR 39 HA 0.03 -0.01 0.52 -0.75 4.39 4.17 3ithD1 THR 39 HB 0.00 0.18 0.24 -0.04 4.32 4.69 3ithD1 THR 39 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 3ithD1 GLU 40 H -0.02 0.51 -0.20 -0.55 8.60 8.34 3ithD1 GLU 40 HA -0.01 -0.00 0.41 -0.75 4.29 3.94 3ithD1 GLU 40 HB2 -0.00 0.19 0.11 -0.04 2.09 2.34 3ithD1 GLU 40 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 3ithD1 GLU 40 HG2 0.00 0.07 0.04 -0.04 2.34 2.41 3ithD1 GLU 40 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.28 3ithD1 MET 41 H -0.08 0.40 -0.14 -0.55 8.47 8.10 3ithD1 MET 41 HA -0.06 0.06 0.53 -0.75 4.52 4.30 3ithD1 MET 41 HB2 -0.24 0.07 0.07 -0.04 2.15 2.01 3ithD1 MET 41 HB3 -0.23 -0.08 -0.01 -0.04 2.03 1.67 3ithD1 MET 41 HG2 -0.02 -0.05 0.00 -0.04 2.63 2.52 3ithD1 MET 41 HG3 -0.07 0.54 0.14 -0.04 2.56 3.13 3ithD1 MET 41 HE3 -0.39 -0.00 -0.11 -0.04 2.10 1.55 3ithD1 GLU 42 H -0.09 0.60 -0.23 -0.55 8.60 8.34 3ithD1 GLU 42 HA -0.04 0.24 0.54 -0.75 4.29 4.28 3ithD1 GLU 42 HB2 0.15 -0.05 0.03 -0.04 2.09 2.18 3ithD1 GLU 42 HB3 0.04 0.06 0.21 -0.04 1.99 2.27 3ithD1 GLU 42 HG2 0.02 0.01 -0.27 -0.04 2.34 2.06 3ithD1 GLU 42 HG3 0.04 0.09 0.08 -0.04 2.34 2.51 3ithD1 LYS 43 H -0.01 0.56 0.10 -0.55 8.42 8.51 3ithD1 LYS 43 HA -0.00 0.00 0.50 -0.75 4.32 4.07 3ithD1 LYS 43 HB2 -0.00 0.08 0.18 -0.04 1.87 2.08 3ithD1 LYS 43 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 3ithD1 LYS 43 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 3ithD1 LYS 43 HG3 0.00 0.09 0.12 -0.04 1.46 1.63 3ithD1 LYS 43 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3ithD1 LYS 43 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 3ithD1 LYS 43 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 3ithD1 LYS 43 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 3ithD1 GLU 44 H -0.02 0.43 -0.38 -0.55 8.60 8.09 3ithD1 GLU 44 HA 0.00 0.03 0.28 -0.75 4.29 3.85 3ithD1 GLU 44 HB2 -0.01 -0.00 0.17 -0.04 2.09 2.21 3ithD1 GLU 44 HB3 0.02 -0.03 0.17 -0.04 1.99 2.11 3ithD1 GLU 44 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 3ithD1 GLU 44 HG3 0.01 0.19 0.13 -0.04 2.34 2.62 3ithD1 GLY 45 H -0.02 0.44 -0.90 -0.55 8.43 7.40 3ithD1 GLY 45 HA2 -0.02 0.08 0.33 -0.51 4.01 3.88 3ithD1 GLY 45 HA3 -0.01 0.00 0.45 -0.51 4.01 3.93 3ithD1 LYS 46 H -0.08 0.40 -0.15 -0.55 8.42 8.04 3ithD1 LYS 46 HA -0.09 0.13 0.48 -0.75 4.32 4.09 3ithD1 LYS 46 HB2 -0.28 -0.09 -0.03 -0.04 1.87 1.44 3ithD1 LYS 46 HB3 -0.34 -0.05 0.03 -0.04 1.79 1.39 3ithD1 LYS 46 HG2 -0.05 0.12 -0.15 -0.04 1.46 1.34 3ithD1 LYS 46 HG3 -0.08 -0.09 0.04 -0.04 1.46 1.29 3ithD1 LYS 46 HD2 -0.30 -0.09 0.02 -0.04 1.69 1.28 3ithD1 LYS 46 HD3 0.03 0.19 0.03 -0.04 1.68 1.89 3ithD1 LYS 46 HE2 0.42 -0.00 0.02 -0.04 2.99 3.39 3ithD1 LYS 46 HE3 0.13 0.03 0.02 -0.04 2.99 3.13 3ithD1 ILE 47 H -0.15 0.34 -0.11 -0.55 8.25 7.77 3ithD1 ILE 47 HA -0.19 0.22 0.66 -0.75 4.18 4.12 3ithD1 ILE 47 HB -0.16 -0.06 -0.10 -0.04 1.89 1.53 3ithD1 ILE 47 HG12 -0.26 -0.04 -0.41 -0.04 1.49 0.73 3ithD1 ILE 47 HG13 -0.22 -0.01 -0.31 -0.04 1.21 0.62 3ithD1 ILE 47 HG23 -0.65 -0.02 -0.29 -0.04 0.93 -0.08 3ithD1 ILE 47 HD13 -0.62 0.01 -0.13 -0.04 0.88 0.09 3ithD1 SER 48 H -0.03 0.51 0.19 -0.55 8.46 8.58 3ithD1 SER 48 HA 0.01 0.12 0.94 -0.75 4.49 4.80 3ithD1 SER 48 HB2 -0.03 0.02 0.00 -0.04 3.95 3.90 3ithD1 SER 48 HB3 -0.04 0.09 -0.02 -0.04 3.93 3.92 3ithD1 LYS 49 H -0.04 0.08 0.12 -0.55 8.42 8.03 3ithD1 LYS 49 HA -0.36 0.21 0.60 -0.75 4.32 4.02 3ithD1 LYS 49 HB2 -0.12 -0.06 0.13 -0.04 1.87 1.77 3ithD1 LYS 49 HB3 -0.20 0.08 0.07 -0.04 1.79 1.70 3ithD1 LYS 49 HG2 -0.64 0.03 0.00 -0.04 1.46 0.81 3ithD1 LYS 49 HG3 -0.16 -0.03 0.04 -0.04 1.46 1.26 3ithD1 LYS 49 HD2 -0.13 -0.03 0.02 -0.04 1.69 1.51 3ithD1 LYS 49 HD3 -0.22 0.05 0.05 -0.04 1.68 1.52 3ithD1 LYS 49 HE2 -0.32 -0.01 -0.03 -0.04 2.99 2.59 3ithD1 LYS 49 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 3ithD1 ILE 50 H -0.23 0.57 0.37 -0.55 8.25 8.41 3ithD1 ILE 50 HA -0.10 0.12 0.69 -0.75 4.18 4.14 3ithD1 ILE 50 HB -0.08 -0.18 0.18 -0.04 1.89 1.77 3ithD1 ILE 50 HG12 -0.17 0.04 -0.32 -0.04 1.49 0.99 3ithD1 ILE 50 HG13 -0.12 0.05 -0.24 -0.04 1.21 0.86 3ithD1 ILE 50 HG23 -0.08 0.04 -0.23 -0.04 0.93 0.61 3ithD1 ILE 50 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 3ithD1 GLY 51 H -0.08 0.12 0.16 -0.55 8.43 8.09 3ithD1 GLY 51 HA2 -0.09 0.24 0.89 -0.51 4.01 4.54 3ithD1 GLY 51 HA3 -0.07 -0.01 0.33 -0.51 4.01 3.74 3ithD1 PRO 52 HA -0.06 0.19 0.29 -0.51 4.44 4.35 3ithD1 PRO 52 HB2 -0.05 0.04 0.02 -0.04 2.28 2.24 3ithD1 PRO 52 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 3ithD1 PRO 52 HG2 -0.05 0.04 -0.07 -0.04 2.03 1.91 3ithD1 PRO 52 HG3 -0.05 0.04 0.03 -0.04 2.03 2.02 3ithD1 PRO 52 HD2 -0.06 0.07 0.17 -0.04 3.68 3.82 3ithD1 PRO 52 HD3 -0.06 0.17 0.21 -0.04 3.65 3.92 3ithD1 GLU 53 H -0.05 0.03 -0.45 -0.55 8.60 7.58 3ithD1 GLU 53 HA -0.05 0.12 0.39 -0.75 4.29 3.99 3ithD1 GLU 53 HB2 -0.04 0.01 0.10 -0.04 2.09 2.12 3ithD1 GLU 53 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.88 3ithD1 GLU 53 HG2 -0.04 0.08 -0.42 -0.04 2.34 1.93 3ithD1 GLU 53 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.20 3ithD1 ASN 54 H -0.06 0.27 -0.35 -0.55 8.53 7.85 3ithD1 ASN 54 HA -0.04 0.14 0.87 -0.75 4.76 4.98 3ithD1 ASN 54 HB2 -0.03 -0.07 0.07 -0.04 2.88 2.80 3ithD1 ASN 54 HB3 -0.04 0.09 0.19 -0.04 2.79 2.99 3ithD1 ASN 54 HD21 0.01 0.16 0.17 -0.04 7.03 7.33 3ithD1 ASN 54 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.63 3ithD1 PRO 55 HA -0.15 0.10 0.28 -0.51 4.44 4.16 3ithD1 PRO 55 HB2 -0.37 -0.01 0.02 -0.04 2.28 1.89 3ithD1 PRO 55 HB3 -0.21 -0.00 0.04 -0.04 2.02 1.81 3ithD1 PRO 55 HG2 -1.43 0.04 -0.07 -0.04 2.03 0.53 3ithD1 PRO 55 HG3 -0.43 -0.01 0.03 -0.04 2.03 1.57 3ithD1 PRO 55 HD2 -0.14 0.05 0.25 -0.04 3.68 3.80 3ithD1 PRO 55 HD3 -0.15 0.31 0.02 -0.04 3.65 3.80 3ithD1 TYR 56 H -0.03 0.05 -0.37 -0.55 8.29 7.40 3ithD1 TYR 56 HA 0.03 0.24 0.83 -0.75 4.56 4.91 3ithD1 TYR 56 HB2 0.04 0.11 0.11 -0.04 3.06 3.27 3ithD1 TYR 56 HB3 0.07 0.12 0.09 -0.04 2.98 3.21 3ithD1 TYR 56 HD2 0.03 0.18 -0.25 -0.04 7.15 7.07 3ithD1 TYR 56 HE2 0.06 -0.04 -0.01 -0.04 6.85 6.82 3ithD1 ASN 57 H 0.15 0.42 0.15 -0.55 8.53 8.70 3ithD1 ASN 57 HA 0.09 0.19 0.40 -0.75 4.76 4.68 3ithD1 ASN 57 HB2 0.02 0.03 -0.46 -0.04 2.88 2.43 3ithD1 ASN 57 HB3 0.03 0.11 -0.23 -0.04 2.79 2.66 3ithD1 ASN 57 HD21 -0.01 -0.13 -0.26 -0.04 7.03 6.59 3ithD1 ASN 57 HD22 0.01 0.24 -0.13 -0.04 7.74 7.82 3ithD1 THR 58 H 0.07 0.30 0.17 -0.55 8.28 8.27 3ithD1 THR 58 HA 0.01 0.01 0.78 -0.75 4.39 4.44 3ithD1 THR 58 HB -0.04 0.15 -0.02 -0.04 4.32 4.37 3ithD1 THR 58 HG23 -0.35 0.03 -0.19 -0.04 1.22 0.68 3ithD1 PRO 59 HA -0.38 0.03 0.36 -0.51 4.44 3.94 3ithD1 PRO 59 HB2 -0.56 -0.05 -0.03 -0.04 2.28 1.60 3ithD1 PRO 59 HB3 -1.46 -0.01 0.12 -0.04 2.02 0.62 3ithD1 PRO 59 HG2 0.11 -0.01 0.07 -0.04 2.03 2.16 3ithD1 PRO 59 HG3 -0.10 0.15 -0.10 -0.04 2.03 1.94 3ithD1 PRO 59 HD2 -0.04 0.24 0.24 -0.04 3.68 4.08 3ithD1 PRO 59 HD3 -0.01 0.08 0.17 -0.04 3.65 3.85 3ithD1 VAL 60 H -0.44 0.26 0.28 -0.55 8.24 7.80 3ithD1 VAL 60 HA -0.20 0.14 0.84 -0.75 4.13 4.16 3ithD1 VAL 60 HB -0.17 0.07 -0.13 -0.04 2.12 1.85 3ithD1 VAL 60 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.77 3ithD1 VAL 60 HG23 -0.25 -0.00 -0.10 -0.04 0.95 0.56 3ithD1 PHE 61 H -0.13 0.68 0.29 -0.55 8.34 8.63 3ithD1 PHE 61 HA -0.08 0.06 0.30 -0.75 4.62 4.15 3ithD1 PHE 61 HB2 0.10 -0.12 0.22 -0.04 3.15 3.31 3ithD1 PHE 61 HB3 0.15 0.14 -0.02 -0.04 3.06 3.29 3ithD1 PHE 61 HD2 0.09 0.00 -0.18 -0.04 7.28 7.14 3ithD1 PHE 61 HE2 0.16 0.01 -0.19 -0.04 7.38 7.33 3ithD1 PHE 61 HZ 0.15 0.02 -0.19 -0.04 7.32 7.26 3ithD1 ALA 62 H 0.24 0.17 0.18 -0.55 8.40 8.45 3ithD1 ALA 62 HA -0.08 0.20 1.06 -0.75 4.34 4.76 3ithD1 ALA 62 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 3ithD1 ILE 63 H 0.18 0.31 0.11 -0.55 8.25 8.30 3ithD1 ILE 63 HA 0.32 0.23 0.80 -0.75 4.18 4.77 3ithD1 ILE 63 HB 0.09 0.10 0.05 -0.04 1.89 2.09 3ithD1 ILE 63 HG12 -0.02 -0.08 -0.26 -0.04 1.49 1.08 3ithD1 ILE 63 HG13 0.01 -0.10 -0.38 -0.04 1.21 0.70 3ithD1 ILE 63 HG23 0.29 -0.01 -0.28 -0.04 0.93 0.89 3ithD1 ILE 63 HD13 0.05 -0.01 -0.39 -0.04 0.88 0.49 3ithD1 LYS 64 H -0.05 0.36 0.04 -0.55 8.42 8.22 3ithD1 LYS 64 HA -0.16 0.08 0.57 -0.75 4.32 4.05 3ithD1 LYS 64 HB2 -0.30 0.02 -0.00 -0.04 1.87 1.55 3ithD1 LYS 64 HB3 -0.27 -0.04 -0.28 -0.04 1.79 1.15 3ithD1 LYS 64 HG2 -0.63 0.00 -0.41 -0.04 1.46 0.38 3ithD1 LYS 64 HG3 -1.13 -0.06 -0.51 -0.04 1.46 -0.29 3ithD1 LYS 64 HD2 -0.81 -0.06 -0.13 -0.04 1.69 0.65 3ithD1 LYS 64 HD3 -0.45 0.17 -0.19 -0.04 1.68 1.17 3ithD1 LYS 64 HE2 -0.70 -0.03 -0.26 -0.04 2.99 1.96 3ithD1 LYS 64 HE3 -1.95 -0.12 -0.12 -0.04 2.99 0.77 3ithD1 LYS 65 H -0.10 0.12 -0.10 -0.55 8.42 7.79 3ithD1 LYS 65 HA -0.14 0.26 0.56 -0.75 4.32 4.24 3ithD1 LYS 65 HB2 -0.09 -0.00 0.13 -0.04 1.87 1.87 3ithD1 LYS 65 HB3 -0.11 -0.05 0.22 -0.04 1.79 1.80 3ithD1 LYS 65 HG2 -0.18 0.50 -0.00 -0.04 1.46 1.73 3ithD1 LYS 65 HG3 -0.10 -0.07 -0.18 -0.04 1.46 1.07 3ithD1 LYS 65 HD2 -0.14 -0.06 -0.10 -0.04 1.69 1.36 3ithD1 LYS 65 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.52 3ithD1 LYS 65 HE2 -0.13 -0.03 0.04 -0.04 2.99 2.83 3ithD1 LYS 65 HE3 -0.20 0.07 0.04 -0.04 2.99 2.85 3ithD1 LYS 66 H -0.09 0.15 0.08 -0.55 8.42 8.01 3ithD1 LYS 66 HA -0.06 0.05 0.26 -0.75 4.32 3.81 3ithD1 LYS 66 HB2 -0.06 -0.08 0.14 -0.04 1.87 1.83 3ithD1 LYS 66 HB3 -0.04 0.20 0.11 -0.04 1.79 2.02 3ithD1 LYS 66 HG2 -0.03 0.12 -0.13 -0.04 1.46 1.37 3ithD1 LYS 66 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.37 3ithD1 LYS 66 HD2 -0.07 -0.12 0.08 -0.04 1.69 1.53 3ithD1 LYS 66 HD3 -0.05 0.05 0.03 -0.04 1.68 1.66 3ithD1 LYS 66 HE2 -0.05 0.06 0.03 -0.04 2.99 2.98 3ithD1 LYS 66 HE3 -0.07 -0.08 0.08 -0.04 2.99 2.87 3ithD1 ASP 67 H -0.05 0.17 0.24 -0.55 8.40 8.21 3ithD1 ASP 67 HA -0.03 0.00 0.37 -0.75 4.63 4.21 3ithD1 ASP 67 HB2 -0.03 0.27 -0.10 -0.04 2.71 2.81 3ithD1 ASP 67 HB3 -0.03 -0.03 0.26 -0.04 2.70 2.86 3ithD1 SER 68 H -0.10 0.65 -0.18 -0.55 8.46 8.29 3ithD1 SER 68 HA -0.16 0.01 0.04 -0.75 4.49 3.62 3ithD1 SER 68 HB2 -0.10 -0.05 -0.11 -0.04 3.95 3.66 3ithD1 SER 68 HB3 -0.08 0.26 -0.28 -0.04 3.93 3.79 3ithD1 THR 69 H -0.10 0.15 -0.72 -0.55 8.28 7.07 3ithD1 THR 69 HA -0.08 0.06 0.11 -0.75 4.39 3.72 3ithD1 THR 69 HB -0.06 0.21 0.04 -0.04 4.32 4.47 3ithD1 THR 69 HG23 -0.08 -0.05 -0.10 -0.04 1.22 0.96 3ithD1 LYS 70 H -0.10 0.15 0.03 -0.55 8.42 7.94 3ithD1 LYS 70 HA -0.18 0.18 0.80 -0.75 4.32 4.36 3ithD1 LYS 70 HB2 -0.02 -0.02 -0.04 -0.04 1.87 1.76 3ithD1 LYS 70 HB3 0.02 0.01 0.02 -0.04 1.79 1.79 3ithD1 LYS 70 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.37 3ithD1 LYS 70 HG3 -0.05 -0.01 -0.62 -0.04 1.46 0.74 3ithD1 LYS 70 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.53 3ithD1 LYS 70 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 3ithD1 LYS 70 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 3ithD1 LYS 70 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 3ithD1 TRP 71 H 0.03 0.08 0.10 -0.55 7.97 7.63 3ithD1 TRP 71 HA -0.02 0.14 0.29 -0.75 4.62 4.27 3ithD1 TRP 71 HB2 -0.01 -0.05 0.15 -0.04 3.23 3.27 3ithD1 TRP 71 HB3 -0.02 0.08 -0.03 -0.04 3.23 3.22 3ithD1 TRP 71 HD1 -0.01 -0.02 0.07 -0.04 7.22 7.22 3ithD1 TRP 71 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.09 3ithD1 TRP 71 HE3 -0.02 0.15 -0.14 -0.04 7.59 7.54 3ithD1 TRP 71 HZ2 -0.00 -0.07 -0.10 -0.04 7.44 7.23 3ithD1 TRP 71 HZ3 0.01 0.18 -0.38 -0.04 7.13 6.90 3ithD1 TRP 71 HH2 -0.01 -0.01 -0.10 -0.04 7.19 7.03 3ithD1 ARG 72 H 0.16 0.48 0.34 -0.55 8.46 8.89 3ithD1 ARG 72 HA 0.08 0.16 0.86 -0.75 4.34 4.69 3ithD1 ARG 72 HB2 0.01 0.01 0.08 -0.04 1.90 1.95 3ithD1 ARG 72 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 3ithD1 ARG 72 HG2 -0.01 -0.02 -0.25 -0.04 1.67 1.34 3ithD1 ARG 72 HG3 0.02 -0.19 0.15 -0.04 1.67 1.61 3ithD1 ARG 72 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 3ithD1 ARG 72 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.05 3ithD1 LYS 73 H 0.03 0.20 0.15 -0.55 8.42 8.24 3ithD1 LYS 73 HA -0.06 0.22 0.99 -0.75 4.32 4.72 3ithD1 LYS 73 HB2 -0.03 0.01 -0.06 -0.04 1.87 1.75 3ithD1 LYS 73 HB3 0.01 -0.02 0.07 -0.04 1.79 1.80 3ithD1 LYS 73 HG2 -0.14 0.04 -0.48 -0.04 1.46 0.83 3ithD1 LYS 73 HG3 -0.12 -0.00 -0.10 -0.04 1.46 1.19 3ithD1 LYS 73 HD2 -0.03 -0.01 -0.11 -0.04 1.69 1.50 3ithD1 LYS 73 HD3 -0.02 -0.02 -0.17 -0.04 1.68 1.43 3ithD1 LYS 73 HE2 -0.44 0.00 -0.18 -0.04 2.99 2.34 3ithD1 LYS 73 HE3 -0.09 -0.00 -0.14 -0.04 2.99 2.71 3ithD1 LEU 74 H -0.27 0.76 0.25 -0.55 8.37 8.57 3ithD1 LEU 74 HA -0.12 0.14 0.85 -0.75 4.35 4.47 3ithD1 LEU 74 HB2 -0.20 -0.02 -0.36 -0.04 1.64 1.02 3ithD1 LEU 74 HB3 -0.81 -0.03 -0.17 -0.04 1.64 0.59 3ithD1 LEU 74 HG -0.22 -0.07 -0.43 -0.04 1.64 0.89 3ithD1 LEU 74 HD13 0.10 -0.01 -0.19 -0.04 0.93 0.79 3ithD1 LEU 74 HD23 0.04 0.00 -0.27 -0.04 0.89 0.63 3ithD1 VAL 75 H -0.13 0.23 0.06 -0.55 8.24 7.86 3ithD1 VAL 75 HA -0.31 0.16 0.96 -0.75 4.13 4.19 3ithD1 VAL 75 HB -0.43 0.06 0.08 -0.04 2.12 1.79 3ithD1 VAL 75 HG13 -1.20 0.04 -0.20 -0.04 0.97 -0.44 3ithD1 VAL 75 HG23 -0.46 -0.00 -0.13 -0.04 0.95 0.32 3ithD1 ASP 76 H -0.13 0.48 0.01 -0.55 8.40 8.22 3ithD1 ASP 76 HA 0.17 0.10 0.49 -0.75 4.63 4.64 3ithD1 ASP 76 HB2 0.54 0.02 -0.06 -0.04 2.71 3.17 3ithD1 ASP 76 HB3 0.14 0.08 0.13 -0.04 2.70 3.01 3ithD1 PHE 77 H 0.15 0.42 0.05 -0.55 8.34 8.41 3ithD1 PHE 77 HA 0.05 0.14 0.41 -0.75 4.62 4.47 3ithD1 PHE 77 HB2 0.10 0.19 -0.09 -0.04 3.15 3.30 3ithD1 PHE 77 HB3 0.16 -0.12 0.08 -0.04 3.06 3.15 3ithD1 PHE 77 HD2 -0.01 -0.03 -0.10 -0.04 7.28 7.09 3ithD1 PHE 77 HE2 -0.22 0.09 -0.05 -0.04 7.38 7.15 3ithD1 PHE 77 HZ -0.16 0.10 -0.02 -0.04 7.32 7.20 3ithD1 ARG 78 H 0.14 0.15 -0.57 -0.55 8.46 7.63 3ithD1 ARG 78 HA 0.10 0.07 0.29 -0.75 4.34 4.05 3ithD1 ARG 78 HB2 0.02 0.00 0.05 -0.04 1.90 1.93 3ithD1 ARG 78 HB3 -0.03 0.02 -0.07 -0.04 1.80 1.67 3ithD1 ARG 78 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 3ithD1 ARG 78 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.62 3ithD1 ARG 78 HD2 -0.33 -0.08 -0.11 -0.04 3.22 2.66 3ithD1 ARG 78 HD3 -0.34 0.24 -0.32 -0.04 3.22 2.77 3ithD1 GLU 79 H 0.10 0.18 -0.11 -0.55 8.60 8.22 3ithD1 GLU 79 HA 0.05 0.08 0.44 -0.75 4.29 4.11 3ithD1 GLU 79 HB2 0.08 -0.01 0.15 -0.04 2.09 2.27 3ithD1 GLU 79 HB3 0.09 0.06 0.06 -0.04 1.99 2.16 3ithD1 GLU 79 HG2 0.06 -0.05 0.03 -0.04 2.34 2.35 3ithD1 GLU 79 HG3 0.05 0.06 -0.01 -0.04 2.34 2.40 3ithD1 LEU 80 H 0.20 0.11 -0.21 -0.55 8.37 7.93 3ithD1 LEU 80 HA 0.08 0.09 0.34 -0.75 4.35 4.11 3ithD1 LEU 80 HB2 0.18 0.07 0.12 -0.04 1.64 1.97 3ithD1 LEU 80 HB3 0.26 0.03 0.11 -0.04 1.64 2.00 3ithD1 LEU 80 HG 0.17 -0.10 -0.18 -0.04 1.64 1.48 3ithD1 LEU 80 HD13 -0.03 0.00 0.08 -0.04 0.93 0.94 3ithD1 LEU 80 HD23 -0.65 0.08 -0.03 -0.04 0.89 0.24 3ithD1 ASN 81 H 0.18 0.50 -0.21 -0.55 8.53 8.45 3ithD1 ASN 81 HA 0.16 -0.00 0.66 -0.75 4.76 4.83 3ithD1 ASN 81 HB2 0.09 0.11 0.12 -0.04 2.88 3.16 3ithD1 ASN 81 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 3ithD1 ASN 81 HD21 0.16 0.32 0.07 -0.04 7.03 7.53 3ithD1 ASN 81 HD22 0.10 -0.02 -0.06 -0.04 7.74 7.72 3ithD1 LYS 82 H 0.06 0.47 -0.01 -0.55 8.42 8.38 3ithD1 LYS 82 HA 0.03 0.08 0.67 -0.75 4.32 4.33 3ithD1 LYS 82 HB2 0.03 0.10 0.14 -0.04 1.87 2.09 3ithD1 LYS 82 HB3 0.02 -0.04 0.16 -0.04 1.79 1.89 3ithD1 LYS 82 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.45 3ithD1 LYS 82 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3ithD1 LYS 82 HD2 -0.03 -0.07 -0.01 -0.04 1.69 1.55 3ithD1 LYS 82 HD3 0.01 0.08 -0.03 -0.04 1.68 1.70 3ithD1 LYS 82 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 3ithD1 LYS 82 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 3ithD1 ARG 83 H 0.08 0.18 -0.83 -0.55 8.46 7.35 3ithD1 ARG 83 HA 0.03 0.17 0.90 -0.75 4.34 4.68 3ithD1 ARG 83 HB2 0.02 0.05 0.04 -0.04 1.90 1.97 3ithD1 ARG 83 HB3 -0.04 -0.02 0.13 -0.04 1.80 1.84 3ithD1 ARG 83 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 3ithD1 ARG 83 HG3 0.02 -0.03 -0.37 -0.04 1.67 1.25 3ithD1 ARG 83 HD2 0.03 -0.00 -0.15 -0.04 3.22 3.05 3ithD1 ARG 83 HD3 -0.03 0.04 -0.11 -0.04 3.22 3.07 3ithD1 THR 84 H 0.11 0.30 -0.10 -0.55 8.28 8.04 3ithD1 THR 84 HA 0.20 0.08 0.96 -0.75 4.39 4.87 3ithD1 THR 84 HB 0.15 0.02 0.20 -0.04 4.32 4.64 3ithD1 THR 84 HG23 0.20 0.01 -0.17 -0.04 1.22 1.22 3ithD1 GLN 85 H 0.08 0.30 0.18 -0.55 8.47 8.49 3ithD1 GLN 85 HA 0.01 -0.05 0.33 -0.75 4.36 3.90 3ithD1 GLN 85 HB2 -0.03 0.31 0.04 -0.04 2.15 2.43 3ithD1 GLN 85 HB3 -0.16 -0.11 0.09 -0.04 2.02 1.80 3ithD1 GLN 85 HG2 -0.11 -0.05 -0.00 -0.04 2.40 2.20 3ithD1 GLN 85 HG3 -0.15 0.13 -0.06 -0.04 2.39 2.27 3ithD1 GLN 85 HE21 0.02 -0.01 0.06 -0.04 6.97 7.00 3ithD1 GLN 85 HE22 0.00 0.03 0.08 -0.04 7.69 7.76 3ithD1 ASP 86 H -0.01 0.05 0.18 -0.55 8.40 8.07 3ithD1 ASP 86 HA 0.06 0.08 0.40 -0.75 4.63 4.42 3ithD1 ASP 86 HB2 0.02 -0.05 0.12 -0.04 2.71 2.76 3ithD1 ASP 86 HB3 0.03 0.02 -0.06 -0.04 2.70 2.65 3ithD1 PHE 87 H 0.14 0.18 0.06 -0.55 8.34 8.17 3ithD1 PHE 87 HA -0.66 0.14 0.71 -0.75 4.62 4.07 3ithD1 PHE 87 HB2 -0.27 0.05 0.18 -0.04 3.15 3.08 3ithD1 PHE 87 HB3 -0.32 -0.03 0.15 -0.04 3.06 2.83 3ithD1 PHE 87 HD2 -0.32 0.03 -0.05 -0.04 7.28 6.90 3ithD1 PHE 87 HE2 -0.30 0.03 -0.04 -0.04 7.38 7.03 3ithD1 PHE 87 HZ -0.32 -0.05 -0.03 -0.04 7.32 6.88 3ithD1 TRP 88 H -0.73 0.34 -0.06 -0.55 7.97 6.97 3ithD1 TRP 88 HA 0.02 0.10 0.04 -0.75 4.62 4.03 3ithD1 TRP 88 HB2 -0.01 0.03 0.04 -0.04 3.23 3.25 3ithD1 TRP 88 HB3 -0.01 -0.00 0.03 -0.04 3.23 3.20 3ithD1 TRP 88 HD1 -0.05 -0.01 0.02 -0.04 7.22 7.15 3ithD1 TRP 88 HE1 -0.07 -0.02 0.01 -0.04 10.20 10.08 3ithD1 TRP 88 HE3 -0.01 0.21 -0.85 -0.04 7.59 6.90 3ithD1 TRP 88 HZ2 -0.07 -0.01 -0.00 -0.04 7.44 7.31 3ithD1 TRP 88 HZ3 -0.01 0.02 -0.04 -0.04 7.13 7.06 3ithD1 TRP 88 HH2 -0.04 -0.00 -0.01 -0.04 7.19 7.09 3ithD1 GLU 89 H -0.01 -0.04 -1.04 -0.55 8.60 6.97 3ithD1 GLU 89 HA 0.63 -0.04 0.30 -0.75 4.29 4.43 3ithD1 GLU 89 HB2 0.17 -0.02 0.05 -0.04 2.09 2.25 3ithD1 GLU 89 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 3ithD1 GLU 89 HG2 0.06 0.03 0.08 -0.04 2.34 2.47 3ithD1 GLU 89 HG3 0.09 0.30 0.12 -0.04 2.34 2.81 3ithD1 VAL 90 H 0.15 0.14 -0.18 -0.55 8.24 7.80 3ithD1 VAL 90 HA 0.15 0.12 0.10 -0.75 4.13 3.74 3ithD1 VAL 90 HB 0.11 0.02 0.13 -0.04 2.12 2.33 3ithD1 VAL 90 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 3ithD1 VAL 90 HG23 0.10 -0.02 0.12 -0.04 0.95 1.11 3ithD1 GLN 91 H 0.10 0.30 0.10 -0.55 8.47 8.42 3ithD1 GLN 91 HA 0.08 0.04 0.29 -0.75 4.36 4.03 3ithD1 GLN 91 HB2 0.09 -0.12 0.20 -0.04 2.15 2.28 3ithD1 GLN 91 HB3 0.10 0.14 0.04 -0.04 2.02 2.26 3ithD1 GLN 91 HG2 0.13 -0.06 -0.32 -0.04 2.40 2.10 3ithD1 GLN 91 HG3 0.14 0.15 -0.24 -0.04 2.39 2.40 3ithD1 GLN 91 HE21 0.14 0.09 0.03 -0.04 6.97 7.19 3ithD1 GLN 91 HE22 0.12 -0.15 0.08 -0.04 7.69 7.69 3ithD1 LEU 92 H 0.09 0.20 0.09 -0.55 8.37 8.21 3ithD1 LEU 92 HA -0.06 0.05 0.70 -0.75 4.35 4.28 3ithD1 LEU 92 HB2 0.04 -0.03 0.18 -0.04 1.64 1.79 3ithD1 LEU 92 HB3 0.15 0.17 0.29 -0.04 1.64 2.22 3ithD1 LEU 92 HG -0.18 -0.03 0.11 -0.04 1.64 1.50 3ithD1 LEU 92 HD13 -0.20 -0.01 0.05 -0.04 0.93 0.73 3ithD1 LEU 92 HD23 0.11 0.00 0.05 -0.04 0.89 1.01 3ithD1 GLY 93 H -0.00 0.41 -0.18 -0.55 8.43 8.12 3ithD1 GLY 93 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.74 3ithD1 GLY 93 HA3 0.04 0.32 0.83 -0.51 4.01 4.69 3ithD1 ILE 94 H 0.08 0.07 0.11 -0.55 8.25 7.97 3ithD1 ILE 94 HA 0.10 0.06 0.49 -0.75 4.18 4.08 3ithD1 ILE 94 HB 0.11 -0.06 0.14 -0.04 1.89 2.04 3ithD1 ILE 94 HG12 0.07 0.04 0.09 -0.04 1.49 1.64 3ithD1 ILE 94 HG13 0.06 -0.05 0.04 -0.04 1.21 1.22 3ithD1 ILE 94 HG23 0.13 0.01 -0.15 -0.04 0.93 0.88 3ithD1 ILE 94 HD13 0.04 -0.00 0.04 -0.04 0.88 0.92 3ithD1 PRO 95 HA 0.15 0.03 0.47 -0.51 4.44 4.58 3ithD1 PRO 95 HB2 0.07 0.04 -0.01 -0.04 2.28 2.35 3ithD1 PRO 95 HB3 0.09 0.02 0.08 -0.04 2.02 2.17 3ithD1 PRO 95 HG2 0.07 0.00 0.10 -0.04 2.03 2.16 3ithD1 PRO 95 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 3ithD1 PRO 95 HD2 0.09 0.04 0.22 -0.04 3.68 3.99 3ithD1 PRO 95 HD3 0.09 0.14 0.14 -0.04 3.65 3.98 3ithD1 HIS 96 H 0.23 0.12 0.10 -0.55 8.41 8.31 3ithD1 HIS 96 HA -0.15 0.05 0.15 -0.75 4.63 3.92 3ithD1 HIS 96 HB2 -0.02 0.08 -0.02 -0.04 3.26 3.25 3ithD1 HIS 96 HB3 -0.02 -0.05 -0.04 -0.04 3.20 3.04 3ithD1 HIS 96 HD2 -1.47 -0.07 -0.07 -0.04 6.97 5.32 3ithD1 HIS 96 HE1 -0.29 0.14 -0.25 -0.04 7.75 7.30 3ithD1 PRO 97 HA -0.15 0.03 0.56 -0.51 4.44 4.37 3ithD1 PRO 97 HB2 -0.19 -0.17 0.03 -0.04 2.28 1.91 3ithD1 PRO 97 HB3 -0.09 0.07 0.10 -0.04 2.02 2.06 3ithD1 PRO 97 HG2 -0.64 0.04 0.10 -0.04 2.03 1.50 3ithD1 PRO 97 HG3 -0.05 0.01 -0.02 -0.04 2.03 1.93 3ithD1 PRO 97 HD2 -0.74 0.09 0.09 -0.04 3.68 3.08 3ithD1 PRO 97 HD3 0.01 0.16 0.01 -0.04 3.65 3.80 3ithD1 ALA 98 H -0.10 0.16 0.22 -0.55 8.40 8.13 3ithD1 ALA 98 HA -0.11 0.24 0.28 -0.75 4.34 4.00 3ithD1 ALA 98 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3ithD1 GLY 99 H -0.11 0.06 -0.27 -0.55 8.43 7.57 3ithD1 GLY 99 HA2 -0.06 0.17 0.48 -0.51 4.01 4.09 3ithD1 GLY 99 HA3 -0.06 0.03 0.24 -0.51 4.01 3.71 3ithD1 LEU 100 H -0.16 0.32 -0.27 -0.55 8.37 7.71 3ithD1 LEU 100 HA -0.06 0.00 0.46 -0.75 4.35 3.99 3ithD1 LEU 100 HB2 -0.09 -0.07 0.04 -0.04 1.64 1.48 3ithD1 LEU 100 HB3 -0.21 0.27 0.06 -0.04 1.64 1.72 3ithD1 LEU 100 HG -0.07 0.05 -0.35 -0.04 1.64 1.22 3ithD1 LEU 100 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 3ithD1 LEU 100 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 3ithD1 LYS 101 H -0.11 0.26 -0.41 -0.55 8.42 7.61 3ithD1 LYS 101 HA -0.13 0.05 0.19 -0.75 4.32 3.68 3ithD1 LYS 101 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.78 3ithD1 LYS 101 HB3 -0.09 0.09 -0.07 -0.04 1.79 1.67 3ithD1 LYS 101 HG2 -0.10 0.24 0.11 -0.04 1.46 1.67 3ithD1 LYS 101 HG3 -0.08 -0.09 -0.04 -0.04 1.46 1.22 3ithD1 LYS 101 HD2 -0.09 -0.05 -0.02 -0.04 1.69 1.49 3ithD1 LYS 101 HD3 -0.21 -0.01 0.03 -0.04 1.68 1.46 3ithD1 LYS 101 HE2 -0.06 0.00 0.07 -0.04 2.99 2.95 3ithD1 LYS 101 HE3 -0.08 -0.08 0.03 -0.04 2.99 2.82 3ithD1 LYS 102 H -0.08 0.33 -0.58 -0.55 8.42 7.53 3ithD1 LYS 102 HA -0.08 0.14 0.50 -0.75 4.32 4.13 3ithD1 LYS 102 HB2 -0.05 0.04 0.02 -0.04 1.87 1.84 3ithD1 LYS 102 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.69 3ithD1 LYS 102 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.32 3ithD1 LYS 102 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 3ithD1 LYS 102 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 3ithD1 LYS 102 HD3 -0.04 0.06 -0.09 -0.04 1.68 1.57 3ithD1 LYS 102 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3ithD1 LYS 102 HE3 -0.04 0.08 -0.04 -0.04 2.99 2.96 3ithD1 LYS 103 H -0.09 0.35 -0.15 -0.55 8.42 7.98 3ithD1 LYS 103 HA -0.05 -0.06 0.31 -0.75 4.32 3.76 3ithD1 LYS 103 HB2 -0.06 0.17 -0.02 -0.04 1.87 1.92 3ithD1 LYS 103 HB3 -0.03 -0.26 -0.16 -0.04 1.79 1.29 3ithD1 LYS 103 HG2 -0.04 0.14 0.05 -0.04 1.46 1.56 3ithD1 LYS 103 HG3 -0.02 0.05 -0.10 -0.04 1.46 1.35 3ithD1 LYS 103 HD2 0.00 0.10 0.09 -0.04 1.69 1.84 3ithD1 LYS 103 HD3 -0.02 -0.22 0.10 -0.04 1.68 1.50 3ithD1 LYS 103 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 3ithD1 LYS 103 HE3 -0.01 0.07 0.05 -0.04 2.99 3.05 3ithD1 LYS 104 H -0.05 0.01 0.20 -0.55 8.42 8.03 3ithD1 LYS 104 HA -0.08 0.07 0.27 -0.75 4.32 3.83 3ithD1 LYS 104 HB2 -0.05 0.06 0.17 -0.04 1.87 2.01 3ithD1 LYS 104 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.67 3ithD1 LYS 104 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.29 3ithD1 LYS 104 HG3 -0.06 0.01 0.06 -0.04 1.46 1.43 3ithD1 LYS 104 HD2 -0.05 0.02 -0.12 -0.04 1.69 1.50 3ithD1 LYS 104 HD3 -0.07 -0.08 -0.03 -0.04 1.68 1.46 3ithD1 LYS 104 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.90 3ithD1 LYS 104 HE3 -0.04 0.07 0.04 -0.04 2.99 3.02 3ithD1 SER 105 H -0.11 0.09 -0.32 -0.55 8.46 7.56 3ithD1 SER 105 HA -0.22 0.23 0.28 -0.75 4.49 4.02 3ithD1 SER 105 HB2 -0.49 -0.02 -0.08 -0.04 3.95 3.32 3ithD1 SER 105 HB3 0.03 0.07 -0.01 -0.04 3.93 3.98 3ithD1 VAL 106 H -0.29 0.30 0.08 -0.55 8.24 7.78 3ithD1 VAL 106 HA 0.08 0.28 0.92 -0.75 4.13 4.66 3ithD1 VAL 106 HB -0.08 0.11 0.07 -0.04 2.12 2.18 3ithD1 VAL 106 HG13 0.16 -0.03 -0.32 -0.04 0.97 0.74 3ithD1 VAL 106 HG23 -0.07 -0.03 -0.27 -0.04 0.95 0.54 3ithD1 THR 107 H 0.16 0.55 0.37 -0.55 8.28 8.80 3ithD1 THR 107 HA 0.08 0.63 1.16 -0.75 4.39 5.51 3ithD1 THR 107 HB 0.04 -0.04 0.10 -0.04 4.32 4.38 3ithD1 THR 107 HG23 0.05 0.02 0.04 -0.04 1.22 1.30 3ithD1 VAL 108 H 0.11 -0.01 0.28 -0.55 8.24 8.06 3ithD1 VAL 108 HA -0.10 0.34 1.24 -0.75 4.13 4.86 3ithD1 VAL 108 HB 0.07 -0.08 0.19 -0.04 2.12 2.26 3ithD1 VAL 108 HG13 -0.42 0.01 -0.19 -0.04 0.97 0.32 3ithD1 VAL 108 HG23 0.39 0.02 -0.16 -0.04 0.95 1.16 3ithD1 LEU 109 H -0.12 0.70 0.37 -0.55 8.37 8.78 3ithD1 LEU 109 HA -0.07 0.10 0.64 -0.75 4.35 4.27 3ithD1 LEU 109 HB2 -0.09 0.00 0.09 -0.04 1.64 1.60 3ithD1 LEU 109 HB3 -0.08 0.05 -0.06 -0.04 1.64 1.51 3ithD1 LEU 109 HG -0.06 -0.05 -0.09 -0.04 1.64 1.40 3ithD1 LEU 109 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.69 3ithD1 LEU 109 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 3ithD1 ASP 110 H -0.07 0.21 0.19 -0.55 8.40 8.18 3ithD1 ASP 110 HA -0.07 0.20 0.93 -0.75 4.63 4.94 3ithD1 ASP 110 HB2 -0.08 -0.01 0.09 -0.04 2.71 2.67 3ithD1 ASP 110 HB3 -0.07 0.03 0.26 -0.04 2.70 2.88 3ithD1 VAL 111 H -0.06 0.64 0.16 -0.55 8.24 8.43 3ithD1 VAL 111 HA -0.12 0.29 0.89 -0.75 4.13 4.43 3ithD1 VAL 111 HB -0.14 -0.04 0.12 -0.04 2.12 2.02 3ithD1 VAL 111 HG13 -0.08 0.01 -0.23 -0.04 0.97 0.62 3ithD1 VAL 111 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 3ithD1 GLY 112 H -0.11 0.24 -0.19 -0.55 8.43 7.82 3ithD1 GLY 112 HA2 -0.02 0.14 0.50 -0.51 4.01 4.12 3ithD1 GLY 112 HA3 0.02 0.04 0.31 -0.51 4.01 3.86 3ithD1 ASP 113 H -0.27 0.22 -0.08 -0.55 8.40 7.73 3ithD1 ASP 113 HA -1.22 0.15 0.64 -0.75 4.63 3.45 3ithD1 ASP 113 HB2 -0.24 0.09 0.13 -0.04 2.71 2.64 3ithD1 ASP 113 HB3 -0.30 0.06 0.08 -0.04 2.70 2.51 3ithD1 ALA 114 H -0.41 0.17 -0.50 -0.55 8.40 7.11 3ithD1 ALA 114 HA -0.23 0.12 0.22 -0.75 4.34 3.70 3ithD1 ALA 114 HB3 -0.60 0.04 -0.01 -0.04 1.41 0.80 3ithD1 TYR 115 H -0.49 0.14 -0.25 -0.55 8.29 7.14 3ithD1 TYR 115 HA -0.30 0.01 0.39 -0.75 4.56 3.91 3ithD1 TYR 115 HB2 0.22 0.09 -0.07 -0.04 3.06 3.26 3ithD1 TYR 115 HB3 0.09 0.07 -0.11 -0.04 2.98 2.99 3ithD1 TYR 115 HD2 -0.06 0.05 -0.04 -0.04 7.15 7.07 3ithD1 TYR 115 HE2 -0.00 -0.02 -0.37 -0.04 6.85 6.42 3ithD1 PHE 116 H 0.29 0.19 -0.69 -0.55 8.34 7.58 3ithD1 PHE 116 HA 0.10 0.07 0.11 -0.75 4.62 4.15 3ithD1 PHE 116 HB2 0.02 0.19 0.02 -0.04 3.15 3.35 3ithD1 PHE 116 HB3 0.04 -0.02 0.12 -0.04 3.06 3.16 3ithD1 PHE 116 HD2 0.08 -0.07 -0.06 -0.04 7.28 7.20 3ithD1 PHE 116 HE2 0.10 -0.09 0.04 -0.04 7.38 7.39 3ithD1 PHE 116 HZ 0.09 -0.07 -0.00 -0.04 7.32 7.30 3ithD1 SER 117 H 0.14 0.12 -1.02 -0.55 8.46 7.15 3ithD1 SER 117 HA 0.12 0.14 0.94 -0.75 4.49 4.95 3ithD1 SER 117 HB2 0.13 -0.08 0.04 -0.04 3.95 4.00 3ithD1 SER 117 HB3 0.11 0.00 0.00 -0.04 3.93 4.01 3ithD1 VAL 118 H 0.17 0.07 0.14 -0.55 8.24 8.07 3ithD1 VAL 118 HA 0.15 0.10 0.45 -0.75 4.13 4.08 3ithD1 VAL 118 HB 0.23 -0.07 0.21 -0.04 2.12 2.45 3ithD1 VAL 118 HG13 0.17 0.06 -0.05 -0.04 0.97 1.11 3ithD1 VAL 118 HG23 0.35 -0.02 0.09 -0.04 0.95 1.33 3ithD1 PRO 119 HA 0.09 0.17 0.56 -0.51 4.44 4.74 3ithD1 PRO 119 HB2 0.06 -0.07 -0.06 -0.04 2.28 2.17 3ithD1 PRO 119 HB3 0.06 0.09 0.08 -0.04 2.02 2.21 3ithD1 PRO 119 HG2 0.08 -0.12 -0.07 -0.04 2.03 1.88 3ithD1 PRO 119 HG3 0.06 0.17 -0.01 -0.04 2.03 2.22 3ithD1 PRO 119 HD2 0.10 0.03 0.28 -0.04 3.68 4.04 3ithD1 PRO 119 HD3 0.09 0.23 0.29 -0.04 3.65 4.22 3ithD1 LEU 120 H 0.07 0.45 -0.03 -0.55 8.37 8.31 3ithD1 LEU 120 HA 0.12 0.07 0.68 -0.75 4.35 4.46 3ithD1 LEU 120 HB2 0.09 -0.04 -0.45 -0.04 1.64 1.20 3ithD1 LEU 120 HB3 0.06 0.06 -0.33 -0.04 1.64 1.39 3ithD1 LEU 120 HG 0.09 0.09 -0.36 -0.04 1.64 1.42 3ithD1 LEU 120 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 3ithD1 LEU 120 HD23 -0.08 0.04 -0.28 -0.04 0.89 0.52 3ithD1 ASP 121 H 0.10 0.17 0.08 -0.55 8.40 8.20 3ithD1 ASP 121 HA 0.06 -0.02 0.32 -0.75 4.63 4.23 3ithD1 ASP 121 HB2 0.06 0.32 0.04 -0.04 2.71 3.09 3ithD1 ASP 121 HB3 0.08 0.01 0.13 -0.04 2.70 2.88 3ithD1 GLU 122 H 0.04 0.10 0.17 -0.55 8.60 8.36 3ithD1 GLU 122 HA 0.01 0.24 0.33 -0.75 4.29 4.12 3ithD1 GLU 122 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 3ithD1 GLU 122 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 3ithD1 GLU 122 HG2 0.00 0.09 0.07 -0.04 2.34 2.47 3ithD1 GLU 122 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 3ithD1 ASP 123 H 0.04 0.03 -0.21 -0.55 8.40 7.71 3ithD1 ASP 123 HA -0.03 0.16 0.54 -0.75 4.63 4.54 3ithD1 ASP 123 HB2 0.05 -0.05 0.08 -0.04 2.71 2.75 3ithD1 ASP 123 HB3 0.05 0.05 0.02 -0.04 2.70 2.78 3ithD1 PHE 124 H 0.12 0.30 -0.35 -0.55 8.34 7.86 3ithD1 PHE 124 HA -0.20 0.12 0.51 -0.75 4.62 4.29 3ithD1 PHE 124 HB2 0.01 0.02 0.05 -0.04 3.15 3.19 3ithD1 PHE 124 HB3 -0.10 0.13 -0.07 -0.04 3.06 2.98 3ithD1 PHE 124 HD2 -0.13 0.03 -0.12 -0.04 7.28 7.02 3ithD1 PHE 124 HE2 -0.91 -0.01 -0.12 -0.04 7.38 6.30 3ithD1 PHE 124 HZ 0.05 0.04 -0.09 -0.04 7.32 7.28 3ithD1 ARG 125 H -0.10 0.28 -0.36 -0.55 8.46 7.73 3ithD1 ARG 125 HA -0.16 0.04 0.08 -0.75 4.34 3.54 3ithD1 ARG 125 HB2 -0.09 0.01 0.06 -0.04 1.90 1.84 3ithD1 ARG 125 HB3 -0.06 0.10 -0.00 -0.04 1.80 1.79 3ithD1 ARG 125 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.52 3ithD1 ARG 125 HG3 -0.01 0.07 -0.02 -0.04 1.67 1.68 3ithD1 ARG 125 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.13 3ithD1 ARG 125 HD3 -0.01 0.10 0.11 -0.04 3.22 3.39 3ithD1 LYS 126 H -0.38 0.16 -0.39 -0.55 8.42 7.27 3ithD1 LYS 126 HA -0.14 0.08 0.31 -0.75 4.32 3.81 3ithD1 LYS 126 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.81 3ithD1 LYS 126 HB3 -0.14 0.00 0.07 -0.04 1.79 1.68 3ithD1 LYS 126 HG2 -0.52 0.03 -0.07 -0.04 1.46 0.85 3ithD1 LYS 126 HG3 -0.98 -0.00 -0.07 -0.04 1.46 0.37 3ithD1 LYS 126 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 3ithD1 LYS 126 HD3 -0.15 0.01 0.04 -0.04 1.68 1.53 3ithD1 LYS 126 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 3ithD1 LYS 126 HE3 -0.18 0.10 0.06 -0.04 2.99 2.93 3ithD1 TYR 127 H -0.85 0.56 -0.34 -0.55 8.29 7.11 3ithD1 TYR 127 HA -0.40 0.14 0.77 -0.75 4.56 4.31 3ithD1 TYR 127 HB2 -1.06 0.05 0.03 -0.04 3.06 2.04 3ithD1 TYR 127 HB3 -0.53 -0.05 0.20 -0.04 2.98 2.56 3ithD1 TYR 127 HD2 -1.52 0.02 -0.02 -0.04 7.15 5.59 3ithD1 TYR 127 HE2 -0.21 -0.04 0.01 -0.04 6.85 6.56 3ithD1 THR 128 H -0.18 0.56 -0.28 -0.55 8.28 7.84 3ithD1 THR 128 HA 0.09 0.17 0.89 -0.75 4.39 4.78 3ithD1 THR 128 HB 0.15 -0.05 0.17 -0.04 4.32 4.55 3ithD1 THR 128 HG23 -0.54 0.00 -0.12 -0.04 1.22 0.52 3ithD1 ALA 129 H 0.08 0.12 -0.42 -0.55 8.40 7.64 3ithD1 ALA 129 HA 0.08 0.19 0.46 -0.75 4.34 4.31 3ithD1 ALA 129 HB3 0.06 0.01 -0.00 -0.04 1.41 1.44 3ithD1 PHE 130 H -0.15 0.48 0.35 -0.55 8.34 8.46 3ithD1 PHE 130 HA -0.03 -0.04 0.43 -0.75 4.62 4.23 3ithD1 PHE 130 HB2 -0.09 0.05 0.09 -0.04 3.15 3.16 3ithD1 PHE 130 HB3 -0.04 0.20 -0.17 -0.04 3.06 3.01 3ithD1 PHE 130 HD2 0.07 0.14 -0.28 -0.04 7.28 7.17 3ithD1 PHE 130 HE2 -0.04 -0.03 -0.21 -0.04 7.38 7.06 3ithD1 PHE 130 HZ -0.23 -0.03 -0.17 -0.04 7.32 6.84 3ithD1 THR 131 H 0.14 0.24 0.10 -0.55 8.28 8.21 3ithD1 THR 131 HA -0.10 0.34 1.13 -0.75 4.39 5.00 3ithD1 THR 131 HB -0.04 -0.07 0.03 -0.04 4.32 4.20 3ithD1 THR 131 HG23 -0.06 -0.01 -0.42 -0.04 1.22 0.69 3ithD1 ILE 132 H 0.01 0.47 0.20 -0.55 8.25 8.39 3ithD1 ILE 132 HA 0.02 0.09 0.70 -0.75 4.18 4.24 3ithD1 ILE 132 HB 0.03 -0.07 0.20 -0.04 1.89 2.02 3ithD1 ILE 132 HG12 0.13 -0.02 -0.06 -0.04 1.49 1.49 3ithD1 ILE 132 HG13 0.21 0.03 -0.00 -0.04 1.21 1.41 3ithD1 ILE 132 HG23 -0.00 0.04 -0.05 -0.04 0.93 0.87 3ithD1 ILE 132 HD13 0.15 -0.01 -0.16 -0.04 0.88 0.81 3ithD1 PRO 133 HA -0.04 0.10 0.46 -0.51 4.44 4.44 3ithD1 PRO 133 HB2 -0.04 -0.04 0.00 -0.04 2.28 2.17 3ithD1 PRO 133 HB3 -0.05 0.11 0.02 -0.04 2.02 2.06 3ithD1 PRO 133 HG2 -0.05 -0.07 -0.05 -0.04 2.03 1.82 3ithD1 PRO 133 HG3 -0.06 0.07 0.08 -0.04 2.03 2.08 3ithD1 PRO 133 HD2 -0.04 0.01 0.26 -0.04 3.68 3.86 3ithD1 PRO 133 HD3 -0.07 0.36 0.30 -0.04 3.65 4.20 3ithD1 SER 134 H -0.03 0.20 0.12 -0.55 8.46 8.21 3ithD1 SER 134 HA -0.03 0.17 0.91 -0.75 4.49 4.78 3ithD1 SER 134 HB2 -0.03 -0.09 0.02 -0.04 3.95 3.81 3ithD1 SER 134 HB3 -0.03 0.12 -0.12 -0.04 3.93 3.85 3ithD1 ILE 135 H -0.03 0.15 0.11 -0.55 8.25 7.93 3ithD1 ILE 135 HA -0.02 0.06 0.45 -0.75 4.18 3.92 3ithD1 ILE 135 HB -0.02 0.02 0.09 -0.04 1.89 1.93 3ithD1 ILE 135 HG12 -0.03 0.02 0.03 -0.04 1.49 1.47 3ithD1 ILE 135 HG13 -0.03 -0.00 0.14 -0.04 1.21 1.27 3ithD1 ILE 135 HG23 -0.02 0.02 0.02 -0.04 0.93 0.91 3ithD1 ILE 135 HD13 -0.03 -0.00 0.05 -0.04 0.88 0.86 3ithD1 ASN 136 H -0.02 0.13 0.21 -0.55 8.53 8.31 3ithD1 ASN 136 HA -0.02 0.04 0.36 -0.75 4.76 4.39 3ithD1 ASN 136 HB2 -0.01 -0.07 -0.12 -0.04 2.88 2.64 3ithD1 ASN 136 HB3 -0.02 0.07 -0.01 -0.04 2.79 2.79 3ithD1 ASN 136 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 3ithD1 ASN 136 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 3ithD1 ASN 137 H -0.02 0.46 -0.76 -0.55 8.53 7.66 3ithD1 ASN 137 HA -0.03 0.03 0.23 -0.75 4.76 4.25 3ithD1 ASN 137 HB2 -0.02 0.24 0.09 -0.04 2.88 3.15 3ithD1 ASN 137 HB3 -0.02 -0.02 0.13 -0.04 2.79 2.84 3ithD1 ASN 137 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.85 3ithD1 ASN 137 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.61 3ithD1 GLU 138 H -0.02 0.25 -0.26 -0.55 8.60 8.02 3ithD1 GLU 138 HA -0.02 0.10 0.36 -0.75 4.29 3.98 3ithD1 GLU 138 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 3ithD1 GLU 138 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.88 3ithD1 GLU 138 HG2 -0.02 0.00 -0.05 -0.04 2.34 2.24 3ithD1 GLU 138 HG3 -0.02 0.04 -0.17 -0.04 2.34 2.15 3ithD1 THR 139 H -0.03 -0.00 -0.06 -0.55 8.28 7.64 3ithD1 THR 139 HA -0.03 0.17 0.75 -0.75 4.39 4.53 3ithD1 THR 139 HB -0.03 -0.07 -0.01 -0.04 4.32 4.17 3ithD1 THR 139 HG23 -0.04 0.09 -0.03 -0.04 1.22 1.20 3ithD1 PRO 140 HA -0.05 0.05 0.49 -0.51 4.44 4.42 3ithD1 PRO 140 HB2 -0.07 0.05 -0.10 -0.04 2.28 2.12 3ithD1 PRO 140 HB3 -0.06 0.02 0.07 -0.04 2.02 2.02 3ithD1 PRO 140 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 3ithD1 PRO 140 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 3ithD1 PRO 140 HD2 -0.04 0.04 0.17 -0.04 3.68 3.81 3ithD1 PRO 140 HD3 -0.03 0.19 0.18 -0.04 3.65 3.95 3ithD1 GLY 141 H -0.06 0.06 0.09 -0.55 8.43 7.98 3ithD1 GLY 141 HA2 -0.06 0.13 0.49 -0.51 4.01 4.06 3ithD1 GLY 141 HA3 -0.07 -0.01 0.22 -0.51 4.01 3.65 3ithD1 ILE 142 H -0.07 0.22 0.17 -0.55 8.25 8.02 3ithD1 ILE 142 HA -0.21 0.07 0.57 -0.75 4.18 3.86 3ithD1 ILE 142 HB -0.10 -0.05 0.04 -0.04 1.89 1.73 3ithD1 ILE 142 HG12 -0.04 0.10 0.21 -0.04 1.49 1.72 3ithD1 ILE 142 HG13 0.01 -0.05 0.04 -0.04 1.21 1.18 3ithD1 ILE 142 HG23 -0.21 0.00 -0.01 -0.04 0.93 0.67 3ithD1 ILE 142 HD13 -0.05 0.02 -0.03 -0.04 0.88 0.78 3ithD1 ARG 143 H -0.32 0.19 0.20 -0.55 8.46 7.97 3ithD1 ARG 143 HA -0.31 0.33 1.14 -0.75 4.34 4.75 3ithD1 ARG 143 HB2 -0.21 -0.01 0.07 -0.04 1.90 1.72 3ithD1 ARG 143 HB3 -0.19 0.08 -0.06 -0.04 1.80 1.59 3ithD1 ARG 143 HG2 -0.14 -0.02 -0.31 -0.04 1.67 1.16 3ithD1 ARG 143 HG3 -0.14 0.08 -0.14 -0.04 1.67 1.43 3ithD1 ARG 143 HD2 -0.08 -0.06 -0.16 -0.04 3.22 2.87 3ithD1 ARG 143 HD3 -0.10 -0.04 -0.22 -0.04 3.22 2.82 3ithD1 TYR 144 H -0.55 0.39 0.23 -0.55 8.29 7.81 3ithD1 TYR 144 HA -0.26 0.28 0.95 -0.75 4.56 4.78 3ithD1 TYR 144 HB2 -0.85 0.00 -0.15 -0.04 3.06 2.02 3ithD1 TYR 144 HB3 -0.29 -0.06 -0.13 -0.04 2.98 2.46 3ithD1 TYR 144 HD2 -0.35 0.02 -0.30 -0.04 7.15 6.48 3ithD1 TYR 144 HE2 -0.10 -0.00 -0.16 -0.04 6.85 6.55 3ithD1 GLN 145 H -0.02 0.26 0.16 -0.55 8.47 8.33 3ithD1 GLN 145 HA 0.06 0.13 0.63 -0.75 4.36 4.43 3ithD1 GLN 145 HB2 -0.05 -0.03 -0.28 -0.04 2.15 1.76 3ithD1 GLN 145 HB3 -0.04 0.01 -0.02 -0.04 2.02 1.93 3ithD1 GLN 145 HG2 -0.03 0.17 -0.21 -0.04 2.40 2.29 3ithD1 GLN 145 HG3 -0.04 0.00 -0.14 -0.04 2.39 2.17 3ithD1 GLN 145 HE21 -0.06 -0.06 -0.10 -0.04 6.97 6.72 3ithD1 GLN 145 HE22 -0.04 0.09 -0.16 -0.04 7.69 7.54 3ithD1 TYR 146 H 0.27 0.17 0.05 -0.55 8.29 8.23 3ithD1 TYR 146 HA 0.02 0.10 0.59 -0.75 4.56 4.51 3ithD1 TYR 146 HB2 -0.02 -0.02 0.15 -0.04 3.06 3.12 3ithD1 TYR 146 HB3 -0.05 0.05 0.02 -0.04 2.98 2.96 3ithD1 TYR 146 HD2 0.11 0.17 -0.00 -0.04 7.15 7.39 3ithD1 TYR 146 HE2 -0.15 -0.01 -0.07 -0.04 6.85 6.58 3ithD1 ASN 147 H -0.03 0.63 0.33 -0.55 8.53 8.91 3ithD1 ASN 147 HA 0.02 0.12 0.80 -0.75 4.76 4.95 3ithD1 ASN 147 HB2 -0.03 0.19 -0.13 -0.04 2.88 2.86 3ithD1 ASN 147 HB3 0.00 -0.04 0.13 -0.04 2.79 2.84 3ithD1 ASN 147 HD21 -0.03 -0.10 -0.27 -0.04 7.03 6.59 3ithD1 ASN 147 HD22 -0.04 0.17 -0.48 -0.04 7.74 7.35 3ithD1 VAL 148 H 0.18 0.16 0.07 -0.55 8.24 8.10 3ithD1 VAL 148 HA 0.10 0.04 0.72 -0.75 4.13 4.23 3ithD1 VAL 148 HB 0.11 0.15 -0.19 -0.04 2.12 2.14 3ithD1 VAL 148 HG13 0.03 0.00 -0.33 -0.04 0.97 0.63 3ithD1 VAL 148 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.76 3ithD1 LEU 149 H 0.16 0.65 0.08 -0.55 8.37 8.70 3ithD1 LEU 149 HA 0.15 -0.04 0.26 -0.75 4.35 3.96 3ithD1 LEU 149 HB2 0.23 0.06 0.15 -0.04 1.64 2.04 3ithD1 LEU 149 HB3 0.06 -0.12 -0.01 -0.04 1.64 1.53 3ithD1 LEU 149 HG 0.19 0.37 0.04 -0.04 1.64 2.20 3ithD1 LEU 149 HD13 0.25 -0.03 0.05 -0.04 0.93 1.15 3ithD1 LEU 149 HD23 0.25 -0.05 -0.09 -0.04 0.89 0.96 3ithD1 PRO 150 HA -0.13 0.14 0.69 -0.51 4.44 4.63 3ithD1 PRO 150 HB2 -0.44 0.03 -0.06 -0.04 2.28 1.77 3ithD1 PRO 150 HB3 -2.20 0.05 0.07 -0.04 2.02 -0.11 3ithD1 PRO 150 HG2 -0.73 -0.04 0.04 -0.04 2.03 1.26 3ithD1 PRO 150 HG3 -0.53 0.11 0.04 -0.04 2.03 1.61 3ithD1 PRO 150 HD2 0.17 -0.10 0.17 -0.04 3.68 3.87 3ithD1 PRO 150 HD3 -0.04 0.10 0.11 -0.04 3.65 3.78 3ithD1 GLN 151 H 0.22 0.18 0.16 -0.55 8.47 8.48 3ithD1 GLN 151 HA 0.02 0.01 0.52 -0.75 4.36 4.16 3ithD1 GLN 151 HB2 0.18 0.00 0.09 -0.04 2.15 2.38 3ithD1 GLN 151 HB3 0.17 -0.03 0.12 -0.04 2.02 2.23 3ithD1 GLN 151 HG2 0.34 0.06 0.16 -0.04 2.40 2.92 3ithD1 GLN 151 HG3 0.65 0.01 0.17 -0.04 2.39 3.18 3ithD1 GLN 151 HE21 0.11 -0.01 -0.01 -0.04 6.97 7.01 3ithD1 GLN 151 HE22 0.09 -0.10 -0.00 -0.04 7.69 7.64 3ithD1 GLY 152 H 0.05 0.10 0.16 -0.55 8.43 8.20 3ithD1 GLY 152 HA2 0.18 0.00 0.41 -0.51 4.01 4.10 3ithD1 GLY 152 HA3 0.27 0.21 0.75 -0.51 4.01 4.73 3ithD1 TRP 153 H 0.09 0.49 -0.40 -0.55 7.97 7.60 3ithD1 TRP 153 HA -0.23 0.10 0.56 -0.75 4.62 4.29 3ithD1 TRP 153 HB2 -0.66 0.10 0.04 -0.04 3.23 2.66 3ithD1 TRP 153 HB3 -0.38 0.03 0.07 -0.04 3.23 2.91 3ithD1 TRP 153 HD1 -0.28 0.07 0.05 -0.04 7.22 7.02 3ithD1 TRP 153 HE1 0.00 0.15 -0.06 -0.04 10.20 10.26 3ithD1 TRP 153 HE3 -0.25 0.06 -0.05 -0.04 7.59 7.31 3ithD1 TRP 153 HZ2 -0.36 0.06 -0.07 -0.04 7.44 7.03 3ithD1 TRP 153 HZ3 -0.12 0.05 -0.11 -0.04 7.13 6.91 3ithD1 TRP 153 HH2 -0.38 0.03 -0.06 -0.04 7.19 6.73 3ithD1 LYS 154 H -0.70 0.16 0.16 -0.55 8.42 7.49 3ithD1 LYS 154 HA -0.43 0.14 0.49 -0.75 4.32 3.77 3ithD1 LYS 154 HB2 -0.33 0.03 0.10 -0.04 1.87 1.63 3ithD1 LYS 154 HB3 -0.27 0.01 0.14 -0.04 1.79 1.63 3ithD1 LYS 154 HG2 -0.53 -0.03 0.05 -0.04 1.46 0.91 3ithD1 LYS 154 HG3 -0.74 -0.01 -0.30 -0.04 1.46 0.38 3ithD1 LYS 154 HD2 -0.20 -0.05 -0.03 -0.04 1.69 1.37 3ithD1 LYS 154 HD3 -0.14 -0.01 0.03 -0.04 1.68 1.51 3ithD1 LYS 154 HE2 -0.05 0.02 0.11 -0.04 2.99 3.03 3ithD1 LYS 154 HE3 -0.05 0.01 -0.14 -0.04 2.99 2.76 3ithD1 GLY 155 H -2.83 0.08 -0.04 -0.55 8.43 5.09 3ithD1 GLY 155 HA2 -2.12 0.10 0.38 -0.51 4.01 1.86 3ithD1 GLY 155 HA3 -2.54 0.07 0.25 -0.51 4.01 1.28 3ithD1 SER 156 H -0.73 0.12 -0.53 -0.55 8.46 6.78 3ithD1 SER 156 HA -0.17 0.01 0.33 -0.75 4.49 3.90 3ithD1 SER 156 HB2 -0.60 0.21 0.01 -0.04 3.95 3.54 3ithD1 SER 156 HB3 -1.87 -0.02 -0.15 -0.04 3.93 1.86 3ithD1 PRO 157 HA 0.31 0.04 0.27 -0.51 4.44 4.56 3ithD1 PRO 157 HB2 -0.07 0.02 -0.08 -0.04 2.28 2.11 3ithD1 PRO 157 HB3 0.04 0.18 0.07 -0.04 2.02 2.28 3ithD1 PRO 157 HG2 -0.30 0.24 0.04 -0.04 2.03 1.97 3ithD1 PRO 157 HG3 -0.23 -0.12 0.08 -0.04 2.03 1.72 3ithD1 PRO 157 HD2 -0.44 0.16 -0.08 -0.04 3.68 3.28 3ithD1 PRO 157 HD3 -0.26 0.04 0.01 -0.04 3.65 3.40 3ithD1 ALA 158 H -0.35 0.18 -0.80 -0.55 8.40 6.88 3ithD1 ALA 158 HA -0.07 0.03 0.36 -0.75 4.34 3.90 3ithD1 ALA 158 HB3 -0.39 0.01 0.12 -0.04 1.41 1.11 3ithD1 ILE 159 H -0.12 0.70 0.19 -0.55 8.25 8.47 3ithD1 ILE 159 HA 0.08 0.07 0.69 -0.75 4.18 4.27 3ithD1 ILE 159 HB 0.07 0.09 0.20 -0.04 1.89 2.21 3ithD1 ILE 159 HG12 0.12 -0.03 0.07 -0.04 1.49 1.61 3ithD1 ILE 159 HG13 0.21 -0.02 0.04 -0.04 1.21 1.40 3ithD1 ILE 159 HG23 0.17 -0.00 -0.18 -0.04 0.93 0.87 3ithD1 ILE 159 HD13 0.17 -0.00 -0.02 -0.04 0.88 0.99 3ithD1 PHE 160 H 0.27 0.56 0.01 -0.55 8.34 8.63 3ithD1 PHE 160 HA 0.07 0.03 0.39 -0.75 4.62 4.35 3ithD1 PHE 160 HB2 0.20 -0.00 0.07 -0.04 3.15 3.38 3ithD1 PHE 160 HB3 0.23 0.13 -0.04 -0.04 3.06 3.33 3ithD1 PHE 160 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.22 3ithD1 PHE 160 HE2 -0.06 0.04 -0.04 -0.04 7.38 7.27 3ithD1 PHE 160 HZ -0.05 0.05 -0.08 -0.04 7.32 7.20 3ithD1 GLN 161 H 0.05 0.26 -1.03 -0.55 8.47 7.20 3ithD1 GLN 161 HA -0.04 0.05 0.41 -0.75 4.36 4.02 3ithD1 GLN 161 HB2 0.02 0.29 0.14 -0.04 2.15 2.56 3ithD1 GLN 161 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 3ithD1 GLN 161 HG2 -0.01 -0.07 -0.12 -0.04 2.40 2.15 3ithD1 GLN 161 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 3ithD1 GLN 161 HE21 0.06 0.04 -0.09 -0.04 6.97 6.93 3ithD1 GLN 161 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.57 3ithD1 SER 162 H -0.06 0.31 -0.05 -0.55 8.46 8.11 3ithD1 SER 162 HA -0.06 0.06 0.47 -0.75 4.49 4.21 3ithD1 SER 162 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.92 3ithD1 SER 162 HB3 -0.01 0.07 0.15 -0.04 3.93 4.09 3ithD1 SER 163 H -0.29 0.15 -0.18 -0.55 8.46 7.59 3ithD1 SER 163 HA -0.20 0.02 0.29 -0.75 4.49 3.86 3ithD1 SER 163 HB2 -1.50 0.12 0.01 -0.04 3.95 2.54 3ithD1 SER 163 HB3 -0.26 0.02 0.07 -0.04 3.93 3.71 3ithD1 MET 164 H -0.52 0.28 -0.56 -0.55 8.47 7.13 3ithD1 MET 164 HA -0.23 0.02 0.36 -0.75 4.52 3.91 3ithD1 MET 164 HB2 -0.19 0.14 0.10 -0.04 2.15 2.16 3ithD1 MET 164 HB3 -0.12 0.09 0.18 -0.04 2.03 2.13 3ithD1 MET 164 HG2 -0.01 -0.00 -0.06 -0.04 2.63 2.51 3ithD1 MET 164 HG3 -0.07 -0.05 -0.19 -0.04 2.56 2.22 3ithD1 MET 164 HE3 -0.05 -0.02 -0.06 -0.04 2.10 1.92 3ithD1 THR 165 H -0.13 0.59 0.10 -0.55 8.28 8.30 3ithD1 THR 165 HA -0.07 0.00 0.42 -0.75 4.39 3.98 3ithD1 THR 165 HB -0.07 0.12 0.20 -0.04 4.32 4.52 3ithD1 THR 165 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.05 3ithD1 LYS 166 H -0.12 0.43 -0.32 -0.55 8.42 7.85 3ithD1 LYS 166 HA -0.09 -0.03 0.34 -0.75 4.32 3.80 3ithD1 LYS 166 HB2 -0.11 0.18 0.05 -0.04 1.87 1.94 3ithD1 LYS 166 HB3 -0.06 -0.05 0.03 -0.04 1.79 1.66 3ithD1 LYS 166 HG2 -0.04 -0.07 0.00 -0.04 1.46 1.31 3ithD1 LYS 166 HG3 -0.07 0.20 0.04 -0.04 1.46 1.58 3ithD1 LYS 166 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 3ithD1 LYS 166 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 3ithD1 LYS 166 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3ithD1 LYS 166 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.84 3ithD1 ILE 167 H -0.20 0.44 -0.10 -0.55 8.25 7.84 3ithD1 ILE 167 HA -0.55 0.03 0.53 -0.75 4.18 3.43 3ithD1 ILE 167 HB -0.16 0.04 0.16 -0.04 1.89 1.88 3ithD1 ILE 167 HG12 -0.23 -0.05 0.04 -0.04 1.49 1.21 3ithD1 ILE 167 HG13 -0.16 0.45 0.09 -0.04 1.21 1.54 3ithD1 ILE 167 HG23 -0.25 -0.03 -0.11 -0.04 0.93 0.49 3ithD1 ILE 167 HD13 0.16 -0.03 -0.03 -0.04 0.88 0.94 3ithD1 LEU 168 H -0.17 0.63 -0.08 -0.55 8.37 8.20 3ithD1 LEU 168 HA -0.31 0.01 0.44 -0.75 4.35 3.74 3ithD1 LEU 168 HB2 -0.10 0.12 0.05 -0.04 1.64 1.66 3ithD1 LEU 168 HB3 -0.11 -0.09 -0.02 -0.04 1.64 1.37 3ithD1 LEU 168 HG -0.14 0.05 -0.06 -0.04 1.64 1.44 3ithD1 LEU 168 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.65 3ithD1 LEU 168 HD23 -0.23 -0.01 -0.11 -0.04 0.89 0.49 3ithD1 GLU 169 H -0.12 0.50 -0.11 -0.55 8.60 8.33 3ithD1 GLU 169 HA -0.05 -0.05 0.29 -0.75 4.29 3.73 3ithD1 GLU 169 HB2 -0.08 0.02 0.15 -0.04 2.09 2.14 3ithD1 GLU 169 HB3 -0.07 0.09 0.08 -0.04 1.99 2.05 3ithD1 GLU 169 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 3ithD1 GLU 169 HG3 -0.02 -0.05 -0.12 -0.04 2.34 2.11 3ithD1 PRO 170 HA 0.01 -0.01 0.45 -0.51 4.44 4.38 3ithD1 PRO 170 HB2 0.21 -0.04 0.15 -0.04 2.28 2.55 3ithD1 PRO 170 HB3 0.09 -0.03 0.09 -0.04 2.02 2.13 3ithD1 PRO 170 HG2 -0.01 0.09 0.06 -0.04 2.03 2.13 3ithD1 PRO 170 HG3 0.02 -0.03 0.07 -0.04 2.03 2.04 3ithD1 PRO 170 HD2 -0.14 0.32 -0.37 -0.04 3.68 3.45 3ithD1 PRO 170 HD3 -0.09 0.15 0.04 -0.04 3.65 3.71 3ithD1 PHE 171 H -0.04 0.23 -0.02 -0.55 8.34 7.95 3ithD1 PHE 171 HA -0.08 -0.07 0.25 -0.75 4.62 3.97 3ithD1 PHE 171 HB2 -0.58 -0.01 0.12 -0.04 3.15 2.64 3ithD1 PHE 171 HB3 -0.35 0.11 0.07 -0.04 3.06 2.86 3ithD1 PHE 171 HD2 -0.09 0.06 -0.27 -0.04 7.28 6.95 3ithD1 PHE 171 HE2 -0.04 -0.04 -0.26 -0.04 7.38 7.00 3ithD1 PHE 171 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 3ithD1 LYS 172 H 0.05 0.59 -0.35 -0.55 8.42 8.16 3ithD1 LYS 172 HA 0.11 0.08 0.42 -0.75 4.32 4.17 3ithD1 LYS 172 HB2 0.01 0.10 -0.08 -0.04 1.87 1.86 3ithD1 LYS 172 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.72 3ithD1 LYS 172 HG2 0.06 0.04 0.00 -0.04 1.46 1.53 3ithD1 LYS 172 HG3 0.05 -0.05 -0.09 -0.04 1.46 1.34 3ithD1 LYS 172 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 3ithD1 LYS 172 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.55 3ithD1 LYS 172 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3ithD1 LYS 172 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 3ithD1 LYS 173 H -0.03 0.85 -0.16 -0.55 8.42 8.53 3ithD1 LYS 173 HA -0.03 0.10 0.71 -0.75 4.32 4.35 3ithD1 LYS 173 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 3ithD1 LYS 173 HB3 -0.03 -0.01 0.25 -0.04 1.79 1.96 3ithD1 LYS 173 HG2 -0.03 -0.03 -0.21 -0.04 1.46 1.15 3ithD1 LYS 173 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.40 3ithD1 LYS 173 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 3ithD1 LYS 173 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 3ithD1 LYS 173 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3ithD1 LYS 173 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3ithD1 GLN 174 H -0.08 0.30 0.06 -0.55 8.47 8.20 3ithD1 GLN 174 HA -0.07 -0.01 0.38 -0.75 4.36 3.90 3ithD1 GLN 174 HB2 -0.20 0.06 -0.02 -0.04 2.15 1.95 3ithD1 GLN 174 HB3 -0.11 -0.06 0.14 -0.04 2.02 1.95 3ithD1 GLN 174 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.33 3ithD1 GLN 174 HG3 -0.05 0.06 0.05 -0.04 2.39 2.41 3ithD1 GLN 174 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 3ithD1 GLN 174 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 3ithD1 ASN 175 H -0.14 0.14 -1.45 -0.55 8.53 6.54 3ithD1 ASN 175 HA -0.12 0.02 0.59 -0.75 4.76 4.51 3ithD1 ASN 175 HB2 -0.42 0.26 0.07 -0.04 2.88 2.75 3ithD1 ASN 175 HB3 -0.14 -0.16 0.10 -0.04 2.79 2.55 3ithD1 ASN 175 HD21 -0.63 -0.08 -0.10 -0.04 7.03 6.19 3ithD1 ASN 175 HD22 -1.68 0.12 -0.10 -0.04 7.74 6.04 3ithD1 PRO 176 HA -0.01 0.33 0.42 -0.51 4.44 4.67 3ithD1 PRO 176 HB2 -0.01 -0.05 0.10 -0.04 2.28 2.27 3ithD1 PRO 176 HB3 -0.02 0.09 0.19 -0.04 2.02 2.24 3ithD1 PRO 176 HG2 -0.02 -0.06 0.01 -0.04 2.03 1.92 3ithD1 PRO 176 HG3 -0.03 -0.01 0.06 -0.04 2.03 2.02 3ithD1 PRO 176 HD2 -0.05 0.01 0.05 -0.04 3.68 3.65 3ithD1 PRO 176 HD3 -0.05 0.48 0.06 -0.04 3.65 4.09 3ithD1 ASP 177 H -0.01 0.05 -0.32 -0.55 8.40 7.57 3ithD1 ASP 177 HA -0.00 0.20 0.76 -0.75 4.63 4.83 3ithD1 ASP 177 HB2 -0.00 -0.03 -0.01 -0.04 2.71 2.62 3ithD1 ASP 177 HB3 0.00 -0.04 0.10 -0.04 2.70 2.72 3ithD1 ILE 178 H 0.02 0.32 -0.15 -0.55 8.25 7.89 3ithD1 ILE 178 HA 0.05 0.09 0.73 -0.75 4.18 4.30 3ithD1 ILE 178 HB 0.11 0.23 0.08 -0.04 1.89 2.26 3ithD1 ILE 178 HG12 0.13 -0.00 -0.07 -0.04 1.49 1.50 3ithD1 ILE 178 HG13 0.08 -0.07 -0.11 -0.04 1.21 1.07 3ithD1 ILE 178 HG23 0.13 -0.03 -0.28 -0.04 0.93 0.72 3ithD1 ILE 178 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.65 3ithD1 VAL 179 H 0.05 0.89 0.41 -0.55 8.24 9.04 3ithD1 VAL 179 HA 0.03 0.22 1.05 -0.75 4.13 4.68 3ithD1 VAL 179 HB 0.02 -0.06 0.13 -0.04 2.12 2.17 3ithD1 VAL 179 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 3ithD1 VAL 179 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.85 3ithD1 ILE 180 H 0.05 0.23 0.11 -0.55 8.25 8.10 3ithD1 ILE 180 HA 0.08 0.38 1.17 -0.75 4.18 5.07 3ithD1 ILE 180 HB 0.01 -0.01 0.08 -0.04 1.89 1.94 3ithD1 ILE 180 HG12 0.03 -0.01 -0.61 -0.04 1.49 0.87 3ithD1 ILE 180 HG13 0.04 0.08 -0.21 -0.04 1.21 1.08 3ithD1 ILE 180 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 3ithD1 ILE 180 HD13 -0.12 -0.00 -0.16 -0.04 0.88 0.56 3ithD1 TYR 181 H 0.24 0.74 0.33 -0.55 8.29 9.05 3ithD1 TYR 181 HA 0.07 0.17 0.94 -0.75 4.56 4.99 3ithD1 TYR 181 HB2 0.02 0.00 -0.03 -0.04 3.06 3.01 3ithD1 TYR 181 HB3 0.16 -0.03 0.08 -0.04 2.98 3.15 3ithD1 TYR 181 HD2 0.12 -0.06 -0.10 -0.04 7.15 7.06 3ithD1 TYR 181 HE2 0.19 0.02 -0.12 -0.04 6.85 6.91 3ithD1 GLN 182 H -0.34 0.18 0.16 -0.55 8.47 7.93 3ithD1 GLN 182 HA -0.09 0.28 1.16 -0.75 4.36 4.96 3ithD1 GLN 182 HB2 -0.06 -0.03 -0.02 -0.04 2.15 1.99 3ithD1 GLN 182 HB3 -0.11 -0.06 0.14 -0.04 2.02 1.94 3ithD1 GLN 182 HG2 -0.02 0.05 -0.22 -0.04 2.40 2.16 3ithD1 GLN 182 HG3 -0.02 0.03 -0.11 -0.04 2.39 2.25 3ithD1 GLN 182 HE21 0.14 -0.06 -0.09 -0.04 6.97 6.93 3ithD1 GLN 182 HE22 0.07 0.12 -0.09 -0.04 7.69 7.75 3ithD1 TYR 183 H 0.14 0.39 0.04 -0.55 8.29 8.30 3ithD1 TYR 183 HA -0.07 0.26 0.77 -0.75 4.56 4.77 3ithD1 TYR 183 HB2 0.23 0.09 -0.08 -0.04 3.06 3.27 3ithD1 TYR 183 HB3 0.41 -0.09 0.04 -0.04 2.98 3.31 3ithD1 TYR 183 HD2 0.21 0.06 -0.10 -0.04 7.15 7.28 3ithD1 TYR 183 HE2 -0.08 0.01 -0.12 -0.04 6.85 6.61 3ithD1 MET 184 H -0.30 0.23 -0.02 -0.55 8.47 7.82 3ithD1 MET 184 HA -0.15 0.09 0.31 -0.75 4.52 4.01 3ithD1 MET 184 HB2 0.19 0.15 0.01 -0.04 2.15 2.46 3ithD1 MET 184 HB3 0.07 -0.08 0.16 -0.04 2.03 2.14 3ithD1 MET 184 HG2 -1.29 0.00 -0.25 -0.04 2.63 1.05 3ithD1 MET 184 HG3 -0.03 -0.02 -0.10 -0.04 2.56 2.37 3ithD1 MET 184 HE3 -0.08 -0.01 -0.28 -0.04 2.10 1.70 3ithD1 ASP 185 H 0.17 0.12 0.16 -0.55 8.40 8.31 3ithD1 ASP 185 HA 0.24 0.22 0.61 -0.75 4.63 4.95 3ithD1 ASP 185 HB2 0.11 0.02 0.03 -0.04 2.71 2.82 3ithD1 ASP 185 HB3 0.13 -0.09 0.11 -0.04 2.70 2.81 3ithD1 ASP 186 H 0.16 0.47 -0.27 -0.55 8.40 8.21 3ithD1 ASP 186 HA -0.05 0.25 0.98 -0.75 4.63 5.06 3ithD1 ASP 186 HB2 0.31 0.19 0.09 -0.04 2.71 3.26 3ithD1 ASP 186 HB3 -0.32 0.02 -0.10 -0.04 2.70 2.26 3ithD1 LEU 187 H -0.17 0.77 0.31 -0.55 8.37 8.74 3ithD1 LEU 187 HA -0.03 0.28 0.98 -0.75 4.35 4.82 3ithD1 LEU 187 HB2 -0.08 -0.04 -0.15 -0.04 1.64 1.34 3ithD1 LEU 187 HB3 -0.09 -0.11 0.05 -0.04 1.64 1.45 3ithD1 LEU 187 HG -0.04 0.02 -0.20 -0.04 1.64 1.37 3ithD1 LEU 187 HD13 -0.04 0.03 -0.17 -0.04 0.93 0.71 3ithD1 LEU 187 HD23 -0.10 -0.01 -0.15 -0.04 0.89 0.59 3ithD1 TYR 188 H 0.22 0.98 0.31 -0.55 8.29 9.25 3ithD1 TYR 188 HA 0.10 0.19 1.04 -0.75 4.56 5.15 3ithD1 TYR 188 HB2 0.26 -0.01 0.14 -0.04 3.06 3.42 3ithD1 TYR 188 HB3 0.16 0.03 -0.05 -0.04 2.98 3.07 3ithD1 TYR 188 HD2 0.21 0.06 -0.18 -0.04 7.15 7.20 3ithD1 TYR 188 HE2 0.30 -0.01 -0.12 -0.04 6.85 6.97 3ithD1 VAL 189 H 0.11 0.73 0.36 -0.55 8.24 8.89 3ithD1 VAL 189 HA 0.07 0.30 1.07 -0.75 4.13 4.81 3ithD1 VAL 189 HB 0.00 -0.07 0.20 -0.04 2.12 2.21 3ithD1 VAL 189 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 3ithD1 VAL 189 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 3ithD1 GLY 190 H 0.08 1.07 0.46 -0.55 8.43 9.50 3ithD1 GLY 190 HA2 0.08 0.24 1.17 -0.51 4.01 4.99 3ithD1 GLY 190 HA3 0.04 0.05 0.37 -0.51 4.01 3.96 3ithD1 SER 191 H 0.08 0.59 0.22 -0.55 8.46 8.81 3ithD1 SER 191 HA 0.05 0.25 0.93 -0.75 4.49 4.96 3ithD1 SER 191 HB2 0.12 -0.06 -0.05 -0.04 3.95 3.92 3ithD1 SER 191 HB3 0.11 0.09 -0.19 -0.04 3.93 3.91 3ithD1 ASP 192 H 0.00 0.31 0.13 -0.55 8.40 8.29 3ithD1 ASP 192 HA -0.04 -0.03 0.59 -0.75 4.63 4.40 3ithD1 ASP 192 HB2 -0.02 0.13 0.32 -0.04 2.71 3.09 3ithD1 ASP 192 HB3 -0.04 -0.52 0.35 -0.04 2.70 2.44 3ithD1 LEU 193 H 0.04 0.74 -0.50 -0.55 8.37 8.10 3ithD1 LEU 193 HA 0.02 0.15 0.45 -0.75 4.35 4.22 3ithD1 LEU 193 HB2 0.11 0.08 -0.03 -0.04 1.64 1.75 3ithD1 LEU 193 HB3 0.10 -0.55 0.13 -0.04 1.64 1.28 3ithD1 LEU 193 HG 0.04 0.04 -0.08 -0.04 1.64 1.59 3ithD1 LEU 193 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.81 3ithD1 LEU 193 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 3ithD1 GLU 194 H 0.08 0.17 0.05 -0.55 8.60 8.35 3ithD1 GLU 194 HA -0.00 0.27 0.88 -0.75 4.29 4.68 3ithD1 GLU 194 HB2 0.02 0.07 -0.19 -0.04 2.09 1.95 3ithD1 GLU 194 HB3 0.03 -0.25 0.04 -0.04 1.99 1.76 3ithD1 GLU 194 HG2 -0.00 -0.02 0.11 -0.04 2.34 2.39 3ithD1 GLU 194 HG3 0.00 0.15 -0.03 -0.04 2.34 2.42 3ithD1 ILE 195 H -0.00 0.28 0.14 -0.55 8.25 8.12 3ithD1 ILE 195 HA 0.02 0.09 0.10 -0.75 4.18 3.63 3ithD1 ILE 195 HB -0.01 0.08 0.11 -0.04 1.89 2.03 3ithD1 ILE 195 HG12 0.01 0.05 0.01 -0.04 1.49 1.53 3ithD1 ILE 195 HG13 0.03 0.00 -0.09 -0.04 1.21 1.11 3ithD1 ILE 195 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 3ithD1 ILE 195 HD13 0.07 0.01 0.06 -0.04 0.88 0.97 3ithD1 GLY 196 H 0.03 -0.01 -0.41 -0.55 8.43 7.50 3ithD1 GLY 196 HA2 0.05 0.24 0.86 -0.51 4.01 4.64 3ithD1 GLY 196 HA3 0.03 0.06 0.28 -0.51 4.01 3.88 3ithD1 GLN 197 H 0.05 0.07 0.02 -0.55 8.47 8.06 3ithD1 GLN 197 HA 0.03 0.13 0.51 -0.75 4.36 4.29 3ithD1 GLN 197 HB2 0.03 -0.00 0.09 -0.04 2.15 2.23 3ithD1 GLN 197 HB3 0.04 -0.05 0.11 -0.04 2.02 2.09 3ithD1 GLN 197 HG2 0.03 0.01 0.05 -0.04 2.40 2.45 3ithD1 GLN 197 HG3 0.02 0.02 0.12 -0.04 2.39 2.51 3ithD1 GLN 197 HE21 0.00 0.03 0.01 -0.04 6.97 6.96 3ithD1 GLN 197 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 3ithD1 HIS 198 H 0.15 0.40 -0.23 -0.55 8.41 8.19 3ithD1 HIS 198 HA 0.03 0.16 0.77 -0.75 4.63 4.83 3ithD1 HIS 198 HB2 0.02 -0.10 -0.02 -0.04 3.26 3.12 3ithD1 HIS 198 HB3 0.02 0.05 -0.16 -0.04 3.20 3.07 3ithD1 HIS 198 HD2 0.01 0.03 -0.37 -0.04 6.97 6.59 3ithD1 HIS 198 HE1 -0.01 0.15 -0.12 -0.04 7.75 7.71 3ithD1 ARG 199 H 0.17 0.22 -0.22 -0.55 8.46 8.09 3ithD1 ARG 199 HA 0.01 0.11 0.44 -0.75 4.34 4.14 3ithD1 ARG 199 HB2 0.09 0.15 0.18 -0.04 1.90 2.28 3ithD1 ARG 199 HB3 0.05 0.00 0.10 -0.04 1.80 1.91 3ithD1 ARG 199 HG2 0.07 0.04 0.04 -0.04 1.67 1.77 3ithD1 ARG 199 HG3 0.17 -0.04 -0.01 -0.04 1.67 1.75 3ithD1 ARG 199 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 3ithD1 ARG 199 HD3 0.10 0.15 0.12 -0.04 3.22 3.56 3ithD1 THR 200 H 0.02 -0.04 -1.12 -0.55 8.28 6.59 3ithD1 THR 200 HA 0.01 0.19 0.86 -0.75 4.39 4.70 3ithD1 THR 200 HB 0.02 -0.01 -0.01 -0.04 4.32 4.28 3ithD1 THR 200 HG23 0.02 0.14 0.02 -0.04 1.22 1.36 3ithD1 LYS 201 H 0.01 0.35 0.01 -0.55 8.42 8.23 3ithD1 LYS 201 HA 0.10 0.04 0.38 -0.75 4.32 4.08 3ithD1 LYS 201 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 3ithD1 LYS 201 HB3 0.18 0.05 0.03 -0.04 1.79 2.01 3ithD1 LYS 201 HG2 -0.01 0.01 0.06 -0.04 1.46 1.47 3ithD1 LYS 201 HG3 0.01 0.02 0.12 -0.04 1.46 1.56 3ithD1 LYS 201 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 3ithD1 LYS 201 HD3 -0.06 0.06 0.01 -0.04 1.68 1.64 3ithD1 LYS 201 HE2 -0.09 0.07 0.03 -0.04 2.99 2.96 3ithD1 LYS 201 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.93 3ithD1 ILE 202 H -0.08 0.21 -0.82 -0.55 8.25 7.01 3ithD1 ILE 202 HA -0.09 0.10 0.57 -0.75 4.18 4.01 3ithD1 ILE 202 HB -0.11 0.00 -0.05 -0.04 1.89 1.70 3ithD1 ILE 202 HG12 -0.53 0.11 -0.08 -0.04 1.49 0.96 3ithD1 ILE 202 HG13 -0.25 -0.02 -0.07 -0.04 1.21 0.83 3ithD1 ILE 202 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 3ithD1 ILE 202 HD13 -0.13 0.00 -0.05 -0.04 0.88 0.66 3ithD1 GLU 203 H -0.00 0.27 -0.13 -0.55 8.60 8.20 3ithD1 GLU 203 HA 0.01 0.07 0.65 -0.75 4.29 4.26 3ithD1 GLU 203 HB2 0.01 0.08 0.18 -0.04 2.09 2.32 3ithD1 GLU 203 HB3 0.02 0.05 0.18 -0.04 1.99 2.20 3ithD1 GLU 203 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 3ithD1 GLU 203 HG3 0.03 -0.05 -0.05 -0.04 2.34 2.23 3ithD1 GLU 204 H 0.07 0.64 -0.16 -0.55 8.60 8.60 3ithD1 GLU 204 HA 0.11 0.04 0.33 -0.75 4.29 4.01 3ithD1 GLU 204 HB2 0.09 0.02 -0.05 -0.04 2.09 2.11 3ithD1 GLU 204 HB3 0.24 0.11 -0.04 -0.04 1.99 2.25 3ithD1 GLU 204 HG2 0.11 0.01 0.04 -0.04 2.34 2.47 3ithD1 GLU 204 HG3 0.07 -0.03 -0.01 -0.04 2.34 2.33 3ithD1 LEU 205 H 0.06 0.18 -0.67 -0.55 8.37 7.39 3ithD1 LEU 205 HA -0.03 0.13 0.81 -0.75 4.35 4.50 3ithD1 LEU 205 HB2 -1.00 0.08 0.04 -0.04 1.64 0.72 3ithD1 LEU 205 HB3 -0.26 0.08 0.12 -0.04 1.64 1.54 3ithD1 LEU 205 HG -0.33 -0.03 -0.26 -0.04 1.64 0.98 3ithD1 LEU 205 HD13 -0.99 -0.02 -0.01 -0.04 0.93 -0.13 3ithD1 LEU 205 HD23 -0.51 -0.00 -0.10 -0.04 0.89 0.24 3ithD1 ARG 206 H -0.02 0.41 -0.08 -0.55 8.46 8.22 3ithD1 ARG 206 HA -0.03 0.06 0.34 -0.75 4.34 3.95 3ithD1 ARG 206 HB2 -0.03 0.17 0.19 -0.04 1.90 2.19 3ithD1 ARG 206 HB3 0.00 0.00 0.13 -0.04 1.80 1.89 3ithD1 ARG 206 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 3ithD1 ARG 206 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.64 3ithD1 ARG 206 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.16 3ithD1 ARG 206 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 3ithD1 GLN 207 H 0.06 0.37 -0.30 -0.55 8.47 8.06 3ithD1 GLN 207 HA 0.05 0.06 0.50 -0.75 4.36 4.21 3ithD1 GLN 207 HB2 0.10 0.07 -0.04 -0.04 2.15 2.23 3ithD1 GLN 207 HB3 0.06 -0.03 -0.04 -0.04 2.02 1.97 3ithD1 GLN 207 HG2 0.04 0.25 0.08 -0.04 2.40 2.74 3ithD1 GLN 207 HG3 0.04 -0.04 -0.01 -0.04 2.39 2.34 3ithD1 GLN 207 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 3ithD1 GLN 207 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 3ithD1 HIS 208 H 0.20 0.16 -0.46 -0.55 8.41 7.76 3ithD1 HIS 208 HA 0.23 0.01 0.41 -0.75 4.63 4.52 3ithD1 HIS 208 HB2 0.13 0.08 0.22 -0.04 3.26 3.66 3ithD1 HIS 208 HB3 -0.03 0.17 0.15 -0.04 3.20 3.45 3ithD1 HIS 208 HD2 -0.14 -0.02 -0.33 -0.04 6.97 6.44 3ithD1 HIS 208 HE1 -0.10 -0.11 0.07 -0.04 7.75 7.56 3ithD1 LEU 209 H 0.13 0.46 -0.25 -0.55 8.37 8.16 3ithD1 LEU 209 HA 0.22 0.02 0.31 -0.75 4.35 4.14 3ithD1 LEU 209 HB2 0.02 0.15 0.02 -0.04 1.64 1.79 3ithD1 LEU 209 HB3 0.04 -0.05 0.02 -0.04 1.64 1.60 3ithD1 LEU 209 HG -0.05 0.18 -0.04 -0.04 1.64 1.69 3ithD1 LEU 209 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 3ithD1 LEU 209 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 3ithD1 LEU 210 H 0.09 0.29 -0.35 -0.55 8.37 7.85 3ithD1 LEU 210 HA 0.04 0.04 0.29 -0.75 4.35 3.96 3ithD1 LEU 210 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 3ithD1 LEU 210 HB3 0.05 0.16 0.21 -0.04 1.64 2.02 3ithD1 LEU 210 HG 0.00 0.01 -0.35 -0.04 1.64 1.27 3ithD1 LEU 210 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3ithD1 LEU 210 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 3ithD1 ARG 211 H 0.11 0.55 -0.25 -0.55 8.46 8.32 3ithD1 ARG 211 HA -0.07 0.01 0.28 -0.75 4.34 3.81 3ithD1 ARG 211 HB2 0.05 0.14 0.08 -0.04 1.90 2.13 3ithD1 ARG 211 HB3 -0.28 -0.07 0.13 -0.04 1.80 1.55 3ithD1 ARG 211 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.50 3ithD1 ARG 211 HG3 0.01 0.10 0.01 -0.04 1.67 1.76 3ithD1 ARG 211 HD2 -0.07 -0.05 0.00 -0.04 3.22 3.06 3ithD1 ARG 211 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.08 3ithD1 TRP 212 H 0.26 0.29 -0.86 -0.55 7.97 7.11 3ithD1 TRP 212 HA -0.00 0.19 0.97 -0.75 4.62 5.03 3ithD1 TRP 212 HB2 0.03 0.12 0.03 -0.04 3.23 3.36 3ithD1 TRP 212 HB3 0.04 -0.09 0.10 -0.04 3.23 3.25 3ithD1 TRP 212 HD1 0.04 -0.04 0.09 -0.04 7.22 7.26 3ithD1 TRP 212 HE1 0.02 -0.05 0.02 -0.04 10.20 10.14 3ithD1 TRP 212 HE3 -0.20 0.29 -0.10 -0.04 7.59 7.54 3ithD1 TRP 212 HZ2 -0.01 -0.06 0.01 -0.04 7.44 7.35 3ithD1 TRP 212 HZ3 -0.41 -0.07 0.00 -0.04 7.13 6.61 3ithD1 TRP 212 HH2 -0.08 -0.07 0.01 -0.04 7.19 7.00 3ithD1 GLY 213 H 0.07 0.42 -0.21 -0.55 8.43 8.17 3ithD1 GLY 213 HA2 0.02 -0.02 0.31 -0.51 4.01 3.82 3ithD1 GLY 213 HA3 0.07 0.16 0.79 -0.51 4.01 4.53 3ithD1 LEU 214 H 0.11 0.17 -0.33 -0.55 8.37 7.77 3ithD1 LEU 214 HA -0.08 -0.13 0.09 -0.75 4.35 3.47 3ithD1 LEU 214 HB2 0.04 0.02 0.09 -0.04 1.64 1.76 3ithD1 LEU 214 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 3ithD1 LEU 214 HG -0.05 -0.09 -0.04 -0.04 1.64 1.42 3ithD1 LEU 214 HD13 0.17 -0.00 -0.07 -0.04 0.93 0.99 3ithD1 LEU 214 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3ithD1 THR 215 H -0.09 0.07 0.25 -0.55 8.28 7.96 3ithD1 THR 215 HA -0.03 0.05 0.35 -0.75 4.39 4.00 3ithD1 THR 215 HB -0.10 -0.11 0.13 -0.04 4.32 4.19 3ithD1 THR 215 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 3ithD1 THR 216 H -0.03 0.11 0.04 -0.55 8.28 7.85 3ithD1 THR 216 HA -0.05 0.10 0.57 -0.75 4.39 4.25 3ithD1 THR 216 HB -0.03 -0.04 0.18 -0.04 4.32 4.38 3ithD1 THR 216 HG23 -0.04 0.01 0.05 -0.04 1.22 1.19 3ithD1 PRO 217 HA -0.02 0.03 0.45 -0.51 4.44 4.39 3ithD1 PRO 217 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 3ithD1 PRO 217 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 3ithD1 PRO 217 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 3ithD1 PRO 217 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 3ithD1 PRO 217 HD2 -0.05 0.16 0.11 -0.04 3.68 3.86 3ithD1 PRO 217 HD3 -0.04 0.10 0.04 -0.04 3.65 3.71 3ithD1 ASP 218 H -0.02 0.06 0.10 -0.55 8.40 7.99 3ithD1 ASP 218 HA -0.02 0.30 0.85 -0.75 4.63 5.00 3ithD1 ASP 218 HB2 -0.01 0.04 0.02 -0.04 2.71 2.72 3ithD1 ASP 218 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 3ithD1 GLY 231 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 3ithD1 GLY 231 HA3 0.03 -0.05 0.21 -0.51 4.01 3.70 3ithD1 TYR 232 H 0.14 -0.05 0.24 -0.55 8.29 8.07 3ithD1 TYR 232 HA 0.01 0.16 0.93 -0.75 4.56 4.91 3ithD1 TYR 232 HB2 0.00 0.03 0.06 -0.04 3.06 3.12 3ithD1 TYR 232 HB3 0.04 -0.05 0.16 -0.04 2.98 3.10 3ithD1 TYR 232 HD2 0.07 0.04 0.01 -0.04 7.15 7.23 3ithD1 TYR 232 HE2 0.09 0.01 -0.05 -0.04 6.85 6.86 3ithD1 GLU 233 H -0.33 0.16 0.08 -0.55 8.60 7.97 3ithD1 GLU 233 HA -0.20 0.21 0.79 -0.75 4.29 4.34 3ithD1 GLU 233 HB2 -0.10 -0.01 0.19 -0.04 2.09 2.13 3ithD1 GLU 233 HB3 -0.11 -0.01 0.11 -0.04 1.99 1.93 3ithD1 GLU 233 HG2 0.00 0.03 -0.28 -0.04 2.34 2.05 3ithD1 GLU 233 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 3ithD1 LEU 234 H -0.30 0.70 0.18 -0.55 8.37 8.40 3ithD1 LEU 234 HA -0.35 0.15 1.05 -0.75 4.35 4.45 3ithD1 LEU 234 HB2 0.03 0.03 -0.11 -0.04 1.64 1.55 3ithD1 LEU 234 HB3 -0.24 -0.05 -0.12 -0.04 1.64 1.18 3ithD1 LEU 234 HG 0.02 0.06 -0.01 -0.04 1.64 1.66 3ithD1 LEU 234 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.88 3ithD1 LEU 234 HD23 0.55 -0.02 -0.12 -0.04 0.89 1.26 3ithD1 HIS 235 H -0.14 0.15 0.14 -0.55 8.41 8.01 3ithD1 HIS 235 HA -0.31 0.25 0.68 -0.75 4.63 4.50 3ithD1 HIS 235 HB2 -0.19 -0.14 0.26 -0.04 3.26 3.15 3ithD1 HIS 235 HB3 -0.20 0.40 0.23 -0.04 3.20 3.58 3ithD1 HIS 235 HD2 -0.11 -0.01 0.14 -0.04 6.97 6.95 3ithD1 HIS 235 HE1 -0.13 -0.08 -0.07 -0.04 7.75 7.42 3ithD1 PRO 236 HA -2.02 -0.02 0.21 -0.51 4.44 2.09 3ithD1 PRO 236 HB2 -0.42 0.33 0.07 -0.04 2.28 2.23 3ithD1 PRO 236 HB3 -1.37 -0.07 0.03 -0.04 2.02 0.57 3ithD1 PRO 236 HG2 -0.32 0.18 -0.20 -0.04 2.03 1.64 3ithD1 PRO 236 HG3 -0.41 0.01 -0.08 -0.04 2.03 1.51 3ithD1 PRO 236 HD2 -0.35 0.15 0.10 -0.04 3.68 3.53 3ithD1 PRO 236 HD3 -0.66 0.13 -0.04 -0.04 3.65 3.04 3ithD1 ASP 237 H -0.23 0.09 -0.54 -0.55 8.40 7.17 3ithD1 ASP 237 HA -0.08 0.14 0.47 -0.75 4.63 4.41 3ithD1 ASP 237 HB2 -0.09 -0.07 0.06 -0.04 2.71 2.56 3ithD1 ASP 237 HB3 -0.05 -0.03 -0.04 -0.04 2.70 2.54 3ithD1 LYS 238 H -0.11 0.29 -0.02 -0.55 8.42 8.02 3ithD1 LYS 238 HA 0.04 0.02 0.32 -0.75 4.32 3.95 3ithD1 LYS 238 HB2 0.10 0.05 0.02 -0.04 1.87 2.01 3ithD1 LYS 238 HB3 0.08 -0.06 0.13 -0.04 1.79 1.91 3ithD1 LYS 238 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 3ithD1 LYS 238 HG3 -0.06 0.03 0.15 -0.04 1.46 1.54 3ithD1 LYS 238 HD2 0.05 0.01 0.11 -0.04 1.69 1.82 3ithD1 LYS 238 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 3ithD1 LYS 238 HE2 -0.17 -0.03 0.05 -0.04 2.99 2.81 3ithD1 LYS 238 HE3 -0.37 0.02 0.09 -0.04 2.99 2.68 3ithD1 TRP 239 H 0.08 0.19 -0.91 -0.55 7.97 6.78 3ithD1 TRP 239 HA 0.04 -0.00 0.55 -0.75 4.62 4.46 3ithD1 TRP 239 HB2 -0.02 0.34 0.20 -0.04 3.23 3.72 3ithD1 TRP 239 HB3 0.00 -0.02 0.08 -0.04 3.23 3.25 3ithD1 TRP 239 HD1 0.05 -0.02 -0.25 -0.04 7.22 6.97 3ithD1 TRP 239 HE1 0.05 -0.08 -0.14 -0.04 10.20 9.99 3ithD1 TRP 239 HE3 -0.10 0.09 0.02 -0.04 7.59 7.55 3ithD1 TRP 239 HZ2 0.03 -0.07 -0.18 -0.04 7.44 7.18 3ithD1 TRP 239 HZ3 -0.17 0.04 -0.04 -0.04 7.13 6.92 3ithD1 TRP 239 HH2 -0.07 -0.00 -0.17 -0.04 7.19 6.91 3ithD1 THR 240 H 0.17 0.30 0.26 -0.55 8.28 8.47 3ithD1 THR 240 HA 0.10 0.16 0.79 -0.75 4.39 4.68 3ithD1 THR 240 HB 0.06 -0.05 0.18 -0.04 4.32 4.47 3ithD1 THR 240 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.20 3ithD1 VAL 241 H 0.05 0.09 0.19 -0.55 8.24 8.01 3ithD1 VAL 241 HA 0.00 0.38 0.88 -0.75 4.13 4.63 3ithD1 VAL 241 HB 0.05 -0.03 -0.02 -0.04 2.12 2.08 3ithD1 VAL 241 HG13 0.04 -0.01 0.00 -0.04 0.97 0.96 3ithD1 VAL 241 HG23 0.05 0.00 0.06 -0.04 0.95 1.03 3ithD1 GLN 242 H -0.02 0.13 -0.12 -0.55 8.47 7.91 3ithD1 GLN 242 HA 0.03 0.21 0.83 -0.75 4.36 4.67 3ithD1 GLN 242 HB2 -0.06 -0.08 -0.04 -0.04 2.15 1.93 3ithD1 GLN 242 HB3 -0.08 -0.09 0.01 -0.04 2.02 1.82 3ithD1 GLN 242 HG2 0.09 -0.04 -0.03 -0.04 2.40 2.38 3ithD1 GLN 242 HG3 0.19 0.09 -0.25 -0.04 2.39 2.37 3ithD1 GLN 242 HE21 -0.07 -0.12 -0.04 -0.04 6.97 6.70 3ithD1 GLN 242 HE22 0.13 0.14 -0.14 -0.04 7.69 7.78 3ithD1 PRO 243 HA 0.17 -0.00 0.45 -0.51 4.44 4.55 3ithD1 PRO 243 HB2 0.08 0.23 -0.01 -0.04 2.28 2.54 3ithD1 PRO 243 HB3 0.09 0.04 0.08 -0.04 2.02 2.19 3ithD1 PRO 243 HG2 0.07 -0.03 0.02 -0.04 2.03 2.05 3ithD1 PRO 243 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 3ithD1 PRO 243 HD2 0.05 0.12 0.20 -0.04 3.68 4.00 3ithD1 PRO 243 HD3 0.06 0.09 -0.19 -0.04 3.65 3.58 3ithD1 ILE 244 H 0.19 0.09 0.16 -0.55 8.25 8.14 3ithD1 ILE 244 HA 0.22 0.06 0.43 -0.75 4.18 4.13 3ithD1 ILE 244 HB 0.04 0.00 0.06 -0.04 1.89 1.95 3ithD1 ILE 244 HG12 0.26 0.05 0.04 -0.04 1.49 1.79 3ithD1 ILE 244 HG13 0.28 -0.02 0.09 -0.04 1.21 1.52 3ithD1 ILE 244 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.86 3ithD1 ILE 244 HD13 0.07 -0.00 0.00 -0.04 0.88 0.91 3ithD1 VAL 245 H 0.14 0.18 0.12 -0.55 8.24 8.12 3ithD1 VAL 245 HA 0.06 0.20 0.89 -0.75 4.13 4.52 3ithD1 VAL 245 HB 0.09 0.02 -0.06 -0.04 2.12 2.12 3ithD1 VAL 245 HG13 0.07 0.03 -0.21 -0.04 0.97 0.82 3ithD1 VAL 245 HG23 0.14 0.00 -0.04 -0.04 0.95 1.02 3ithD1 LEU 246 H 0.06 0.15 0.09 -0.55 8.37 8.12 3ithD1 LEU 246 HA 0.08 0.14 0.70 -0.75 4.35 4.52 3ithD1 LEU 246 HB2 0.07 -0.01 0.03 -0.04 1.64 1.70 3ithD1 LEU 246 HB3 0.10 0.00 0.09 -0.04 1.64 1.79 3ithD1 LEU 246 HG 0.02 0.01 -0.18 -0.04 1.64 1.46 3ithD1 LEU 246 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3ithD1 LEU 246 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 3ithD1 PRO 247 HA 0.05 0.13 0.57 -0.51 4.44 4.67 3ithD1 PRO 247 HB2 0.10 -0.04 -0.08 -0.04 2.28 2.21 3ithD1 PRO 247 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 3ithD1 PRO 247 HG2 0.15 -0.02 0.05 -0.04 2.03 2.17 3ithD1 PRO 247 HG3 0.05 0.08 0.03 -0.04 2.03 2.15 3ithD1 PRO 247 HD2 0.20 0.05 0.17 -0.04 3.68 4.06 3ithD1 PRO 247 HD3 0.10 0.19 0.20 -0.04 3.65 4.09 3ithD1 GLU 248 H -0.03 0.21 0.05 -0.55 8.60 8.29 3ithD1 GLU 248 HA 0.26 0.06 0.41 -0.75 4.29 4.26 3ithD1 GLU 248 HB2 0.12 -0.03 0.01 -0.04 2.09 2.14 3ithD1 GLU 248 HB3 0.13 0.16 -0.08 -0.04 1.99 2.16 3ithD1 GLU 248 HG2 0.02 -0.05 0.02 -0.04 2.34 2.28 3ithD1 GLU 248 HG3 0.05 0.04 -0.05 -0.04 2.34 2.34 3ithD1 LYS 249 H -0.54 0.26 0.06 -0.55 8.42 7.63 3ithD1 LYS 249 HA -0.16 0.14 0.24 -0.75 4.32 3.78 3ithD1 LYS 249 HB2 -0.54 -0.02 -0.12 -0.04 1.87 1.16 3ithD1 LYS 249 HB3 -0.39 -0.09 0.05 -0.04 1.79 1.32 3ithD1 LYS 249 HG2 -0.16 0.37 0.30 -0.04 1.46 1.93 3ithD1 LYS 249 HG3 -0.19 -0.02 0.06 -0.04 1.46 1.27 3ithD1 LYS 249 HD2 -0.10 0.04 0.09 -0.04 1.69 1.67 3ithD1 LYS 249 HD3 -0.14 -0.14 0.14 -0.04 1.68 1.49 3ithD1 LYS 249 HE2 -0.07 -0.03 0.08 -0.04 2.99 2.93 3ithD1 LYS 249 HE3 -0.10 0.01 0.10 -0.04 2.99 2.97 3ithD1 ASP 250 H -0.16 0.15 0.13 -0.55 8.40 7.98 3ithD1 ASP 250 HA 0.02 0.09 0.29 -0.75 4.63 4.28 3ithD1 ASP 250 HB2 -0.05 0.01 0.04 -0.04 2.71 2.68 3ithD1 ASP 250 HB3 -0.01 0.03 0.08 -0.04 2.70 2.76 3ithD1 SER 251 H -0.23 0.07 -0.11 -0.55 8.46 7.64 3ithD1 SER 251 HA 0.04 0.21 0.96 -0.75 4.49 4.95 3ithD1 SER 251 HB2 -0.09 -0.06 0.08 -0.04 3.95 3.84 3ithD1 SER 251 HB3 -0.03 0.04 -0.10 -0.04 3.93 3.79 3ithD1 TRP 252 H 0.34 0.29 0.17 -0.55 7.97 8.22 3ithD1 TRP 252 HA -0.01 0.08 0.89 -0.75 4.62 4.83 3ithD1 TRP 252 HB2 -0.01 0.13 0.09 -0.04 3.23 3.40 3ithD1 TRP 252 HB3 -0.01 0.00 0.01 -0.04 3.23 3.20 3ithD1 TRP 252 HD1 -0.01 0.03 -0.01 -0.04 7.22 7.19 3ithD1 TRP 252 HE1 -0.00 0.07 -0.00 -0.04 10.20 10.22 3ithD1 TRP 252 HE3 -0.01 -0.07 -0.18 -0.04 7.59 7.28 3ithD1 TRP 252 HZ2 -0.00 0.02 -0.00 -0.04 7.44 7.41 3ithD1 TRP 252 HZ3 -0.01 0.04 -0.10 -0.04 7.13 7.03 3ithD1 TRP 252 HH2 -0.01 0.25 -0.25 -0.04 7.19 7.14 3ithD1 THR 253 H 0.13 0.01 0.17 -0.55 8.28 8.05 3ithD1 THR 253 HA 0.08 0.37 0.90 -0.75 4.39 4.98 3ithD1 THR 253 HB 0.04 0.17 0.21 -0.04 4.32 4.69 3ithD1 THR 253 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 3ithD1 VAL 254 H 0.05 0.52 0.24 -0.55 8.24 8.49 3ithD1 VAL 254 HA 0.04 0.10 0.48 -0.75 4.13 4.01 3ithD1 VAL 254 HB 0.02 0.16 0.25 -0.04 2.12 2.52 3ithD1 VAL 254 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.72 3ithD1 VAL 254 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 3ithD1 ASN 255 H 0.04 0.37 0.05 -0.55 8.53 8.44 3ithD1 ASN 255 HA 0.03 0.09 0.43 -0.75 4.76 4.56 3ithD1 ASN 255 HB2 0.02 0.05 0.09 -0.04 2.88 2.99 3ithD1 ASN 255 HB3 0.03 -0.05 0.06 -0.04 2.79 2.79 3ithD1 ASN 255 HD21 -0.00 0.04 -0.06 -0.04 7.03 6.96 3ithD1 ASN 255 HD22 0.00 0.00 -0.07 -0.04 7.74 7.64 3ithD1 ASP 256 H 0.09 0.05 -0.17 -0.55 8.40 7.82 3ithD1 ASP 256 HA 0.11 0.07 0.36 -0.75 4.63 4.41 3ithD1 ASP 256 HB2 0.26 -0.05 0.20 -0.04 2.71 3.08 3ithD1 ASP 256 HB3 0.40 0.08 0.04 -0.04 2.70 3.18 3ithD1 ILE 257 H 0.14 0.35 -0.58 -0.55 8.25 7.61 3ithD1 ILE 257 HA 0.03 0.02 0.40 -0.75 4.18 3.88 3ithD1 ILE 257 HB 0.03 0.20 0.07 -0.04 1.89 2.14 3ithD1 ILE 257 HG12 -0.11 -0.09 -0.08 -0.04 1.49 1.17 3ithD1 ILE 257 HG13 0.10 0.23 -0.04 -0.04 1.21 1.46 3ithD1 ILE 257 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 3ithD1 ILE 257 HD13 -0.10 0.00 -0.13 -0.04 0.88 0.62 3ithD1 GLN 258 H 0.04 0.39 -0.11 -0.55 8.47 8.25 3ithD1 GLN 258 HA 0.01 0.02 0.43 -0.75 4.36 4.06 3ithD1 GLN 258 HB2 0.02 0.02 0.19 -0.04 2.15 2.34 3ithD1 GLN 258 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.93 3ithD1 GLN 258 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 3ithD1 GLN 258 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 3ithD1 GLN 258 HE21 0.01 -0.02 -0.10 -0.04 6.97 6.82 3ithD1 GLN 258 HE22 0.01 0.05 -0.06 -0.04 7.69 7.64 3ithD1 LYS 259 H 0.04 0.61 -0.10 -0.55 8.42 8.42 3ithD1 LYS 259 HA 0.01 0.04 0.51 -0.75 4.32 4.13 3ithD1 LYS 259 HB2 0.06 0.05 0.14 -0.04 1.87 2.08 3ithD1 LYS 259 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 3ithD1 LYS 259 HG2 0.02 0.09 -0.05 -0.04 1.46 1.49 3ithD1 LYS 259 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.38 3ithD1 LYS 259 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 3ithD1 LYS 259 HD3 0.00 -0.04 -0.13 -0.04 1.68 1.47 3ithD1 LYS 259 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 3ithD1 LYS 259 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 3ithD1 LEU 260 H 0.09 0.51 -0.02 -0.55 8.37 8.39 3ithD1 LEU 260 HA 0.06 0.02 0.38 -0.75 4.35 4.05 3ithD1 LEU 260 HB2 0.14 0.08 0.16 -0.04 1.64 1.99 3ithD1 LEU 260 HB3 -0.01 0.09 0.15 -0.04 1.64 1.83 3ithD1 LEU 260 HG -0.07 -0.03 -0.14 -0.04 1.64 1.36 3ithD1 LEU 260 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 3ithD1 LEU 260 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.54 3ithD1 VAL 261 H 0.00 0.67 -0.25 -0.55 8.24 8.11 3ithD1 VAL 261 HA -0.02 -0.04 0.35 -0.75 4.13 3.67 3ithD1 VAL 261 HB -0.00 0.12 0.12 -0.04 2.12 2.32 3ithD1 VAL 261 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 3ithD1 VAL 261 HG23 -0.03 0.09 0.00 -0.04 0.95 0.96 3ithD1 GLY 262 H 0.01 0.53 -0.17 -0.55 8.43 8.26 3ithD1 GLY 262 HA2 0.03 -0.02 0.43 -0.51 4.01 3.95 3ithD1 GLY 262 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 3ithD1 LYS 263 H 0.03 0.55 -0.14 -0.55 8.42 8.31 3ithD1 LYS 263 HA 0.08 0.04 0.53 -0.75 4.32 4.22 3ithD1 LYS 263 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 3ithD1 LYS 263 HB3 0.05 0.05 0.10 -0.04 1.79 1.95 3ithD1 LYS 263 HG2 0.12 -0.00 -0.17 -0.04 1.46 1.38 3ithD1 LYS 263 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 3ithD1 LYS 263 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 3ithD1 LYS 263 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.59 3ithD1 LYS 263 HE2 0.07 0.00 -0.10 -0.04 2.99 2.93 3ithD1 LYS 263 HE3 -0.04 0.15 -0.06 -0.04 2.99 2.99 3ithD1 LEU 264 H 0.05 0.62 0.01 -0.55 8.37 8.50 3ithD1 LEU 264 HA 0.02 0.06 0.33 -0.75 4.35 4.01 3ithD1 LEU 264 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 3ithD1 LEU 264 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.48 3ithD1 LEU 264 HG -0.00 0.28 0.04 -0.04 1.64 1.92 3ithD1 LEU 264 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 3ithD1 LEU 264 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3ithD1 ASN 265 H 0.05 0.52 -0.25 -0.55 8.53 8.31 3ithD1 ASN 265 HA -0.01 0.03 0.32 -0.75 4.76 4.35 3ithD1 ASN 265 HB2 0.01 -0.05 0.09 -0.04 2.88 2.89 3ithD1 ASN 265 HB3 0.05 0.06 0.13 -0.04 2.79 2.99 3ithD1 ASN 265 HD21 0.02 -0.05 -0.10 -0.04 7.03 6.87 3ithD1 ASN 265 HD22 0.06 0.05 -0.14 -0.04 7.74 7.68 3ithD1 TRP 266 H 0.24 0.45 -0.24 -0.55 7.97 7.88 3ithD1 TRP 266 HA -0.05 -0.00 0.58 -0.75 4.62 4.39 3ithD1 TRP 266 HB2 -0.04 -0.06 0.14 -0.04 3.23 3.23 3ithD1 TRP 266 HB3 -0.08 0.17 0.26 -0.04 3.23 3.54 3ithD1 TRP 266 HD1 0.06 -0.05 -0.00 -0.04 7.22 7.19 3ithD1 TRP 266 HE1 0.08 -0.06 -0.07 -0.04 10.20 10.12 3ithD1 TRP 266 HE3 -0.17 0.18 0.09 -0.04 7.59 7.65 3ithD1 TRP 266 HZ2 -0.58 -0.06 -0.10 -0.04 7.44 6.66 3ithD1 TRP 266 HZ3 -0.40 0.05 0.02 -0.04 7.13 6.75 3ithD1 TRP 266 HH2 -1.90 0.02 -0.07 -0.04 7.19 5.19 3ithD1 ALA 267 H 0.18 0.71 -0.06 -0.55 8.40 8.67 3ithD1 ALA 267 HA -1.01 -0.03 0.29 -0.75 4.34 2.84 3ithD1 ALA 267 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 3ithD1 SER 268 H -0.13 0.26 -0.75 -0.55 8.46 7.30 3ithD1 SER 268 HA -0.08 0.20 0.21 -0.75 4.49 4.07 3ithD1 SER 268 HB2 -0.07 0.01 0.08 -0.04 3.95 3.94 3ithD1 SER 268 HB3 -0.07 0.03 0.10 -0.04 3.93 3.95 3ithD1 GLN 269 H -0.31 0.47 -0.21 -0.55 8.47 7.87 3ithD1 GLN 269 HA -0.32 -0.03 0.36 -0.75 4.36 3.62 3ithD1 GLN 269 HB2 -0.58 0.20 0.11 -0.04 2.15 1.83 3ithD1 GLN 269 HB3 -1.00 -0.05 -0.03 -0.04 2.02 0.89 3ithD1 GLN 269 HG2 -0.67 -0.06 0.05 -0.04 2.40 1.67 3ithD1 GLN 269 HG3 -0.33 0.00 0.09 -0.04 2.39 2.10 3ithD1 GLN 269 HE21 0.08 -0.07 -0.01 -0.04 6.97 6.94 3ithD1 GLN 269 HE22 -0.42 -0.02 -0.00 -0.04 7.69 7.21 3ithD1 ILE 270 H -0.29 0.30 -0.55 -0.55 8.25 7.16 3ithD1 ILE 270 HA -0.17 0.20 0.77 -0.75 4.18 4.23 3ithD1 ILE 270 HB -0.18 0.08 0.15 -0.04 1.89 1.89 3ithD1 ILE 270 HG12 -0.04 0.06 -0.00 -0.04 1.49 1.46 3ithD1 ILE 270 HG13 -0.31 -0.05 -0.10 -0.04 1.21 0.71 3ithD1 ILE 270 HG23 -0.51 -0.00 -0.11 -0.04 0.93 0.28 3ithD1 ILE 270 HD13 -0.20 -0.03 -0.04 -0.04 0.88 0.58 3ithD1 TYR 271 H 0.17 0.49 0.09 -0.55 8.29 8.49 3ithD1 TYR 271 HA -0.08 0.18 0.96 -0.75 4.56 4.87 3ithD1 TYR 271 HB2 -0.09 -0.04 0.13 -0.04 3.06 3.02 3ithD1 TYR 271 HB3 -0.06 -0.03 0.08 -0.04 2.98 2.93 3ithD1 TYR 271 HD2 -0.12 0.07 0.07 -0.04 7.15 7.12 3ithD1 TYR 271 HE2 -0.08 0.04 -0.02 -0.04 6.85 6.74 3ithD1 PRO 272 HA -0.05 0.16 0.43 -0.51 4.44 4.47 3ithD1 PRO 272 HB2 -0.03 -0.10 -0.02 -0.04 2.28 2.09 3ithD1 PRO 272 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 3ithD1 PRO 272 HG2 -0.02 -0.07 0.05 -0.04 2.03 1.95 3ithD1 PRO 272 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 3ithD1 PRO 272 HD2 -0.05 0.19 0.15 -0.04 3.68 3.92 3ithD1 PRO 272 HD3 -0.08 0.27 -0.23 -0.04 3.65 3.56 3ithD1 GLY 273 H 0.03 0.11 -0.52 -0.55 8.43 7.51 3ithD1 GLY 273 HA2 -0.01 0.01 0.40 -0.51 4.01 3.91 3ithD1 GLY 273 HA3 0.01 -0.01 0.32 -0.51 4.01 3.83 3ithD1 ILE 274 H -0.02 0.55 -0.04 -0.55 8.25 8.18 3ithD1 ILE 274 HA -0.03 -0.01 0.76 -0.75 4.18 4.14 3ithD1 ILE 274 HB -0.06 0.09 -0.23 -0.04 1.89 1.66 3ithD1 ILE 274 HG12 -0.05 -0.08 -0.59 -0.04 1.49 0.74 3ithD1 ILE 274 HG13 -0.06 -0.07 -0.07 -0.04 1.21 0.98 3ithD1 ILE 274 HG23 -0.04 0.04 -0.10 -0.04 0.93 0.78 3ithD1 ILE 274 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.64 3ithD1 LYS 275 H -0.03 0.11 0.14 -0.55 8.42 8.08 3ithD1 LYS 275 HA -0.03 0.27 0.93 -0.75 4.32 4.74 3ithD1 LYS 275 HB2 -0.03 0.10 0.05 -0.04 1.87 1.95 3ithD1 LYS 275 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 3ithD1 LYS 275 HG2 -0.03 0.08 0.07 -0.04 1.46 1.55 3ithD1 LYS 275 HG3 -0.03 -0.75 0.18 -0.04 1.46 0.82 3ithD1 LYS 275 HD2 -0.03 0.17 0.08 -0.04 1.69 1.87 3ithD1 LYS 275 HD3 -0.02 0.05 0.08 -0.04 1.68 1.74 3ithD1 LYS 275 HE2 -0.03 -0.06 0.15 -0.04 2.99 3.01 3ithD1 LYS 275 HE3 -0.03 0.08 0.32 -0.04 2.99 3.31 3ithD1 VAL 276 H -0.03 0.13 0.21 -0.55 8.24 8.00 3ithD1 VAL 276 HA -0.05 0.24 0.84 -0.75 4.13 4.41 3ithD1 VAL 276 HB -0.03 0.02 0.03 -0.04 2.12 2.10 3ithD1 VAL 276 HG13 -0.03 -0.03 0.08 -0.04 0.97 0.95 3ithD1 VAL 276 HG23 -0.03 0.06 -0.17 -0.04 0.95 0.78 3ithD1 ARG 277 H -0.03 0.08 0.09 -0.55 8.46 8.04 3ithD1 ARG 277 HA -0.03 0.09 0.23 -0.75 4.34 3.88 3ithD1 ARG 277 HB2 -0.03 0.01 0.16 -0.04 1.90 2.01 3ithD1 ARG 277 HB3 -0.03 0.00 0.09 -0.04 1.80 1.82 3ithD1 ARG 277 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.54 3ithD1 ARG 277 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 3ithD1 ARG 277 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 3ithD1 ARG 277 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 3ithD1 GLN 278 H -0.04 0.10 -0.11 -0.55 8.47 7.87 3ithD1 GLN 278 HA -0.04 0.08 0.42 -0.75 4.36 4.06 3ithD1 GLN 278 HB2 -0.06 -0.04 0.11 -0.04 2.15 2.11 3ithD1 GLN 278 HB3 -0.06 -0.01 0.12 -0.04 2.02 2.03 3ithD1 GLN 278 HG2 -0.04 -0.08 0.09 -0.04 2.40 2.33 3ithD1 GLN 278 HG3 -0.04 0.23 0.22 -0.04 2.39 2.75 3ithD1 GLN 278 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.90 3ithD1 GLN 278 HE22 -0.03 -0.07 -0.01 -0.04 7.69 7.54 3ithD1 LEU 279 H -0.07 0.27 -0.22 -0.55 8.37 7.80 3ithD1 LEU 279 HA -0.11 0.03 0.45 -0.75 4.35 3.97 3ithD1 LEU 279 HB2 -0.08 0.14 0.17 -0.04 1.64 1.83 3ithD1 LEU 279 HB3 -0.11 0.02 -0.00 -0.04 1.64 1.51 3ithD1 LEU 279 HG -0.11 -0.15 -0.01 -0.04 1.64 1.33 3ithD1 LEU 279 HD13 -0.11 0.02 -0.02 -0.04 0.93 0.78 3ithD1 LEU 279 HD23 -0.24 0.01 -0.03 -0.04 0.89 0.58 3ithD1 CYS 280 H -0.05 0.40 -0.01 -0.55 8.50 8.30 3ithD1 CYS 280 HA -0.03 0.04 0.35 -0.75 4.58 4.18 3ithD1 CYS 280 HB2 -0.03 0.12 0.02 -0.04 2.97 3.04 3ithD1 CYS 280 HB3 -0.02 -0.02 0.00 -0.04 2.97 2.89 3ithD1 LYS 281 H -0.04 0.31 -0.58 -0.55 8.42 7.55 3ithD1 LYS 281 HA -0.02 0.00 0.46 -0.75 4.32 4.01 3ithD1 LYS 281 HB2 -0.04 0.29 0.15 -0.04 1.87 2.22 3ithD1 LYS 281 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 3ithD1 LYS 281 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.39 3ithD1 LYS 281 HG3 -0.03 0.14 0.03 -0.04 1.46 1.56 3ithD1 LYS 281 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.53 3ithD1 LYS 281 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 3ithD1 LYS 281 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3ithD1 LYS 281 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 3ithD1 LEU 282 H -0.05 0.61 -0.13 -0.55 8.37 8.27 3ithD1 LEU 282 HA -0.03 0.06 0.53 -0.75 4.35 4.15 3ithD1 LEU 282 HB2 -0.05 0.03 -0.04 -0.04 1.64 1.54 3ithD1 LEU 282 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 3ithD1 LEU 282 HG -0.07 0.21 0.23 -0.04 1.64 1.97 3ithD1 LEU 282 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.70 3ithD1 LEU 282 HD23 -0.06 0.01 0.09 -0.04 0.89 0.89 3ithD1 LEU 283 H -0.02 0.32 -0.56 -0.55 8.37 7.56 3ithD1 LEU 283 HA -0.01 0.14 0.82 -0.75 4.35 4.55 3ithD1 LEU 283 HB2 -0.01 0.10 0.02 -0.04 1.64 1.70 3ithD1 LEU 283 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 3ithD1 LEU 283 HG -0.03 0.00 -0.24 -0.04 1.64 1.33 3ithD1 LEU 283 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 3ithD1 LEU 283 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 3ithD1 ARG 284 H -0.01 0.16 -0.12 -0.55 8.46 7.93 3ithD1 ARG 284 HA -0.01 -0.07 0.38 -0.75 4.34 3.89 3ithD1 ARG 284 HB2 -0.01 0.11 0.14 -0.04 1.90 2.10 3ithD1 ARG 284 HB3 -0.01 -0.08 0.02 -0.04 1.80 1.69 3ithD1 ARG 284 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.61 3ithD1 ARG 284 HG3 -0.01 0.09 0.14 -0.04 1.67 1.84 3ithD1 ARG 284 HD2 -0.02 0.27 0.28 -0.04 3.22 3.71 3ithD1 ARG 284 HD3 -0.01 -0.05 0.08 -0.04 3.22 3.19 3ithD1 GLY 285 H -0.00 -0.00 0.16 -0.55 8.43 8.04 3ithD1 GLY 285 HA2 -0.00 -0.07 0.40 -0.51 4.01 3.83 3ithD1 GLY 285 HA3 -0.00 0.16 0.70 -0.51 4.01 4.36 3ithD1 THR 286 H -0.00 0.09 0.09 -0.55 8.28 7.91 3ithD1 THR 286 HA 0.00 0.16 0.51 -0.75 4.39 4.30 3ithD1 THR 286 HB 0.00 -0.03 0.22 -0.04 4.32 4.47 3ithD1 THR 286 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 3ithD1 LYS 287 H 0.00 0.51 -0.11 -0.55 8.42 8.26 3ithD1 LYS 287 HA 0.00 0.03 0.40 -0.75 4.32 4.00 3ithD1 LYS 287 HB2 0.01 0.07 0.00 -0.04 1.87 1.91 3ithD1 LYS 287 HB3 0.01 -0.13 0.12 -0.04 1.79 1.74 3ithD1 LYS 287 HG2 0.00 -0.11 -0.11 -0.04 1.46 1.20 3ithD1 LYS 287 HG3 0.00 0.26 -0.14 -0.04 1.46 1.53 3ithD1 LYS 287 HD2 0.01 0.04 -0.03 -0.04 1.69 1.66 3ithD1 LYS 287 HD3 0.01 -0.11 -0.03 -0.04 1.68 1.51 3ithD1 LYS 287 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 3ithD1 LYS 287 HE3 0.00 -0.10 -0.05 -0.04 2.99 2.81 3ithD1 ALA 288 H 0.01 0.07 0.15 -0.55 8.40 8.09 3ithD1 ALA 288 HA 0.01 0.19 0.67 -0.75 4.34 4.45 3ithD1 ALA 288 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 3ithD1 LEU 289 H 0.01 0.18 0.17 -0.55 8.37 8.17 3ithD1 LEU 289 HA 0.01 0.12 0.34 -0.75 4.35 4.07 3ithD1 LEU 289 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 3ithD1 LEU 289 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 3ithD1 LEU 289 HG 0.00 0.03 0.08 -0.04 1.64 1.71 3ithD1 LEU 289 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 3ithD1 LEU 289 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 3ithD1 THR 290 H 0.01 0.08 -0.09 -0.55 8.28 7.73 3ithD1 THR 290 HA 0.01 0.08 0.40 -0.75 4.39 4.13 3ithD1 THR 290 HB 0.00 0.05 0.12 -0.04 4.32 4.44 3ithD1 THR 290 HG23 0.00 -0.00 0.03 -0.04 1.22 1.20 3ithD1 GLU 291 H 0.01 0.16 -0.50 -0.55 8.60 7.72 3ithD1 GLU 291 HA 0.01 0.04 0.52 -0.75 4.29 4.12 3ithD1 GLU 291 HB2 0.01 -0.10 0.09 -0.04 2.09 2.05 3ithD1 GLU 291 HB3 0.02 0.15 0.07 -0.04 1.99 2.18 3ithD1 GLU 291 HG2 0.02 0.09 -0.41 -0.04 2.34 1.99 3ithD1 GLU 291 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 3ithD1 VAL 292 H 0.02 0.09 0.19 -0.55 8.24 7.99 3ithD1 VAL 292 HA 0.06 0.20 0.80 -0.75 4.13 4.43 3ithD1 VAL 292 HB 0.03 -0.06 0.15 -0.04 2.12 2.19 3ithD1 VAL 292 HG13 0.05 0.01 -0.17 -0.04 0.97 0.82 3ithD1 VAL 292 HG23 0.02 0.00 -0.05 -0.04 0.95 0.87 3ithD1 ILE 293 H 0.10 0.57 0.24 -0.55 8.25 8.61 3ithD1 ILE 293 HA 0.04 0.20 0.96 -0.75 4.18 4.63 3ithD1 ILE 293 HB 0.06 -0.05 -0.10 -0.04 1.89 1.76 3ithD1 ILE 293 HG12 0.01 0.17 -0.03 -0.04 1.49 1.60 3ithD1 ILE 293 HG13 0.01 0.02 0.02 -0.04 1.21 1.23 3ithD1 ILE 293 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.62 3ithD1 ILE 293 HD13 0.03 0.01 -0.53 -0.04 0.88 0.35 3ithD1 PRO 294 HA 0.08 0.08 0.73 -0.51 4.44 4.82 3ithD1 PRO 294 HB2 0.02 0.03 -0.05 -0.04 2.28 2.24 3ithD1 PRO 294 HB3 0.04 0.03 0.07 -0.04 2.02 2.11 3ithD1 PRO 294 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 3ithD1 PRO 294 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3ithD1 PRO 294 HD2 0.02 0.14 0.27 -0.04 3.68 4.06 3ithD1 PRO 294 HD3 0.03 0.17 0.09 -0.04 3.65 3.90 3ithD1 LEU 295 H 0.03 0.15 0.12 -0.55 8.37 8.12 3ithD1 LEU 295 HA -0.10 0.11 0.40 -0.75 4.35 4.01 3ithD1 LEU 295 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 3ithD1 LEU 295 HB3 -0.13 -0.06 -0.17 -0.04 1.64 1.24 3ithD1 LEU 295 HG -0.28 0.04 -0.01 -0.04 1.64 1.34 3ithD1 LEU 295 HD13 -0.44 0.01 -0.00 -0.04 0.93 0.45 3ithD1 LEU 295 HD23 -0.48 0.01 -0.12 -0.04 0.89 0.26 3ithD1 THR 296 H -0.06 0.25 0.14 -0.55 8.28 8.06 3ithD1 THR 296 HA -0.03 0.12 0.59 -0.75 4.39 4.32 3ithD1 THR 296 HB -0.05 0.05 0.10 -0.04 4.32 4.38 3ithD1 THR 296 HG23 -0.03 -0.04 -0.17 -0.04 1.22 0.94 3ithD1 GLU 297 H -0.02 0.32 0.22 -0.55 8.60 8.58 3ithD1 GLU 297 HA -0.02 0.04 0.42 -0.75 4.29 3.97 3ithD1 GLU 297 HB2 -0.01 0.03 0.11 -0.04 2.09 2.19 3ithD1 GLU 297 HB3 -0.01 0.10 0.16 -0.04 1.99 2.20 3ithD1 GLU 297 HG2 -0.01 -0.05 -0.08 -0.04 2.34 2.15 3ithD1 GLU 297 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.34 3ithD1 GLU 298 H -0.03 0.03 -0.88 -0.55 8.60 7.18 3ithD1 GLU 298 HA -0.03 0.18 0.73 -0.75 4.29 4.43 3ithD1 GLU 298 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 3ithD1 GLU 298 HB3 -0.02 0.04 0.17 -0.04 1.99 2.14 3ithD1 GLU 298 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 3ithD1 GLU 298 HG3 -0.02 -0.04 -0.20 -0.04 2.34 2.03 3ithD1 ALA 299 H -0.05 -0.09 -0.21 -0.55 8.40 7.50 3ithD1 ALA 299 HA -0.07 0.02 0.60 -0.75 4.34 4.14 3ithD1 ALA 299 HB3 -0.08 0.05 -0.14 -0.04 1.41 1.19 3ithD1 GLU 300 H -0.06 0.34 0.14 -0.55 8.60 8.46 3ithD1 GLU 300 HA -0.12 0.16 0.65 -0.75 4.29 4.23 3ithD1 GLU 300 HB2 -0.06 0.02 -0.04 -0.04 2.09 1.97 3ithD1 GLU 300 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 3ithD1 GLU 300 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 3ithD1 GLU 300 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 3ithD1 LEU 301 H -0.05 -0.07 -0.22 -0.55 8.37 7.49 3ithD1 LEU 301 HA -0.02 0.18 0.59 -0.75 4.35 4.34 3ithD1 LEU 301 HB2 -0.02 0.25 0.15 -0.04 1.64 1.97 3ithD1 LEU 301 HB3 -0.03 -0.01 -0.11 -0.04 1.64 1.46 3ithD1 LEU 301 HG -0.01 0.02 0.03 -0.04 1.64 1.63 3ithD1 LEU 301 HD13 -0.01 0.02 0.00 -0.04 0.93 0.89 3ithD1 LEU 301 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 3ithD1 GLU 302 H -0.05 -0.06 -0.31 -0.55 8.60 7.63 3ithD1 GLU 302 HA -0.04 0.10 0.40 -0.75 4.29 4.00 3ithD1 GLU 302 HB2 -0.05 0.02 0.08 -0.04 2.09 2.10 3ithD1 GLU 302 HB3 -0.08 0.14 0.07 -0.04 1.99 2.08 3ithD1 GLU 302 HG2 -0.05 0.06 0.05 -0.04 2.34 2.36 3ithD1 GLU 302 HG3 -0.05 -0.08 -0.02 -0.04 2.34 2.15 3ithD1 LEU 303 H -0.08 0.22 -0.58 -0.55 8.37 7.39 3ithD1 LEU 303 HA -0.08 0.08 0.36 -0.75 4.35 3.96 3ithD1 LEU 303 HB2 -0.13 0.04 0.11 -0.04 1.64 1.62 3ithD1 LEU 303 HB3 -0.05 0.06 0.02 -0.04 1.64 1.63 3ithD1 LEU 303 HG -0.25 -0.03 0.02 -0.04 1.64 1.34 3ithD1 LEU 303 HD13 -0.08 0.00 0.00 -0.04 0.93 0.81 3ithD1 LEU 303 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 3ithD1 ALA 304 H -0.03 0.28 -0.18 -0.55 8.40 7.93 3ithD1 ALA 304 HA -0.00 0.04 0.29 -0.75 4.34 3.91 3ithD1 ALA 304 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 3ithD1 GLU 305 H -0.03 0.35 -0.54 -0.55 8.60 7.84 3ithD1 GLU 305 HA -0.02 0.02 0.45 -0.75 4.29 3.99 3ithD1 GLU 305 HB2 -0.03 0.21 0.22 -0.04 2.09 2.45 3ithD1 GLU 305 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.95 3ithD1 GLU 305 HG2 -0.02 0.13 0.01 -0.04 2.34 2.42 3ithD1 GLU 305 HG3 -0.03 -0.13 -0.04 -0.04 2.34 2.10 3ithD1 ASN 306 H -0.04 0.48 0.05 -0.55 8.53 8.48 3ithD1 ASN 306 HA -0.06 0.08 0.49 -0.75 4.76 4.52 3ithD1 ASN 306 HB2 -0.06 0.03 0.13 -0.04 2.88 2.94 3ithD1 ASN 306 HB3 -0.08 0.02 0.02 -0.04 2.79 2.72 3ithD1 ASN 306 HD21 -0.05 0.06 0.13 -0.04 7.03 7.13 3ithD1 ASN 306 HD22 -0.06 -0.08 0.03 -0.04 7.74 7.59 3ithD1 ARG 307 H -0.03 0.82 -0.03 -0.55 8.46 8.66 3ithD1 ARG 307 HA -0.03 0.02 0.27 -0.75 4.34 3.85 3ithD1 ARG 307 HB2 0.00 -0.02 -0.07 -0.04 1.90 1.77 3ithD1 ARG 307 HB3 0.00 -0.00 -0.02 -0.04 1.80 1.73 3ithD1 ARG 307 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 3ithD1 ARG 307 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 3ithD1 ARG 307 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.11 3ithD1 ARG 307 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17 3ithD1 GLU 308 H -0.03 0.34 -0.60 -0.55 8.60 7.76 3ithD1 GLU 308 HA -0.01 0.12 0.83 -0.75 4.29 4.48 3ithD1 GLU 308 HB2 -0.01 0.15 0.16 -0.04 2.09 2.34 3ithD1 GLU 308 HB3 0.00 -0.08 0.08 -0.04 1.99 1.95 3ithD1 GLU 308 HG2 -0.00 0.19 0.03 -0.04 2.34 2.51 3ithD1 GLU 308 HG3 0.00 -0.08 0.02 -0.04 2.34 2.25 3ithD1 ILE 309 H -0.05 0.40 0.13 -0.55 8.25 8.18 3ithD1 ILE 309 HA -0.01 -0.00 0.51 -0.75 4.18 3.92 3ithD1 ILE 309 HB -0.09 0.02 0.20 -0.04 1.89 1.97 3ithD1 ILE 309 HG12 -0.00 -0.08 0.11 -0.04 1.49 1.48 3ithD1 ILE 309 HG13 -0.02 0.19 0.19 -0.04 1.21 1.52 3ithD1 ILE 309 HG23 -0.04 0.04 0.04 -0.04 0.93 0.92 3ithD1 ILE 309 HD13 -0.02 0.03 0.05 -0.04 0.88 0.91 3ithD1 LEU 310 H -0.12 0.12 -0.85 -0.55 8.37 6.97 3ithD1 LEU 310 HA -0.55 0.14 0.69 -0.75 4.35 3.88 3ithD1 LEU 310 HB2 -0.13 0.02 -0.08 -0.04 1.64 1.41 3ithD1 LEU 310 HB3 -0.13 0.18 0.02 -0.04 1.64 1.67 3ithD1 LEU 310 HG -0.44 -0.05 -0.06 -0.04 1.64 1.05 3ithD1 LEU 310 HD13 -0.45 0.08 -0.28 -0.04 0.93 0.25 3ithD1 LEU 310 HD23 -0.09 -0.04 -0.24 -0.04 0.89 0.48 3ithD1 LYS 311 H -0.03 0.53 -0.26 -0.55 8.42 8.11 3ithD1 LYS 311 HA 0.02 0.08 0.60 -0.75 4.32 4.27 3ithD1 LYS 311 HB2 0.01 0.19 0.35 -0.04 1.87 2.38 3ithD1 LYS 311 HB3 0.03 -0.09 0.02 -0.04 1.79 1.71 3ithD1 LYS 311 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 3ithD1 LYS 311 HG3 0.01 0.23 0.18 -0.04 1.46 1.83 3ithD1 LYS 311 HD2 0.01 -0.06 0.06 -0.04 1.69 1.67 3ithD1 LYS 311 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 3ithD1 LYS 311 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 3ithD1 LYS 311 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 3ithD1 GLU 312 H 0.04 0.22 0.06 -0.55 8.60 8.38 3ithD1 GLU 312 HA 0.08 0.07 0.61 -0.75 4.29 4.29 3ithD1 GLU 312 HB2 0.07 -0.10 0.10 -0.04 2.09 2.12 3ithD1 GLU 312 HB3 0.09 0.01 0.11 -0.04 1.99 2.16 3ithD1 GLU 312 HG2 0.20 0.24 -0.12 -0.04 2.34 2.62 3ithD1 GLU 312 HG3 0.13 -0.09 0.03 -0.04 2.34 2.38 3ithD1 PRO 313 HA 0.07 0.02 0.30 -0.51 4.44 4.32 3ithD1 PRO 313 HB2 -0.10 0.12 0.00 -0.04 2.28 2.26 3ithD1 PRO 313 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 3ithD1 PRO 313 HG2 0.10 -0.01 0.07 -0.04 2.03 2.15 3ithD1 PRO 313 HG3 0.07 0.00 0.09 -0.04 2.03 2.15 3ithD1 PRO 313 HD2 0.09 -0.03 0.29 -0.04 3.68 3.98 3ithD1 PRO 313 HD3 0.06 0.26 0.26 -0.04 3.65 4.19 3ithD1 VAL 314 H -0.15 0.03 0.12 -0.55 8.24 7.69 3ithD1 VAL 314 HA -0.31 0.09 0.42 -0.75 4.13 3.58 3ithD1 VAL 314 HB -0.26 -0.03 -0.03 -0.04 2.12 1.77 3ithD1 VAL 314 HG13 -0.28 0.02 0.02 -0.04 0.97 0.70 3ithD1 VAL 314 HG23 -0.80 -0.00 0.03 -0.04 0.95 0.13 3ithD1 HIS 315 H -0.14 0.24 0.23 -0.55 8.41 8.20 3ithD1 HIS 315 HA -0.06 0.12 0.66 -0.75 4.63 4.59 3ithD1 HIS 315 HB2 -0.02 -0.01 0.03 -0.04 3.26 3.21 3ithD1 HIS 315 HB3 -0.02 -0.12 0.13 -0.04 3.20 3.14 3ithD1 HIS 315 HD2 0.01 -0.08 -0.08 -0.04 6.97 6.77 3ithD1 HIS 315 HE1 0.02 -0.08 -0.06 -0.04 7.75 7.59 3ithD1 GLY 316 H 0.02 0.09 0.15 -0.55 8.43 8.15 3ithD1 GLY 316 HA2 -0.08 -0.01 0.31 -0.51 4.01 3.72 3ithD1 GLY 316 HA3 -0.12 0.21 0.84 -0.51 4.01 4.43 3ithD1 VAL 317 H -0.13 0.02 -0.00 -0.55 8.24 7.57 3ithD1 VAL 317 HA -0.48 0.17 0.51 -0.75 4.13 3.58 3ithD1 VAL 317 HB -0.04 0.04 -0.04 -0.04 2.12 2.05 3ithD1 VAL 317 HG13 -0.13 0.02 -0.30 -0.04 0.97 0.52 3ithD1 VAL 317 HG23 -0.01 -0.03 0.07 -0.04 0.95 0.94 3ithD1 TYR 318 H -1.28 0.32 0.08 -0.55 8.29 6.85 3ithD1 TYR 318 HA 0.08 0.07 0.47 -0.75 4.56 4.42 3ithD1 TYR 318 HB2 -0.00 -0.00 -0.09 -0.04 3.06 2.93 3ithD1 TYR 318 HB3 0.03 -0.02 -0.03 -0.04 2.98 2.92 3ithD1 TYR 318 HD2 0.00 -0.06 0.06 -0.04 7.15 7.11 3ithD1 TYR 318 HE2 -0.00 -0.06 0.06 -0.04 6.85 6.81 3ithD1 TYR 319 H 0.28 0.20 0.17 -0.55 8.29 8.39 3ithD1 TYR 319 HA -0.02 0.06 0.57 -0.75 4.56 4.42 3ithD1 TYR 319 HB2 0.13 0.04 0.04 -0.04 3.06 3.24 3ithD1 TYR 319 HB3 0.17 -0.01 0.17 -0.04 2.98 3.27 3ithD1 TYR 319 HD2 -0.20 -0.04 -0.08 -0.04 7.15 6.79 3ithD1 TYR 319 HE2 -0.21 0.00 -0.12 -0.04 6.85 6.49 3ithD1 ASP 320 H -0.28 0.20 0.15 -0.55 8.40 7.92 3ithD1 ASP 320 HA -0.31 0.24 0.93 -0.75 4.63 4.73 3ithD1 ASP 320 HB2 -0.14 0.05 -0.01 -0.04 2.71 2.56 3ithD1 ASP 320 HB3 -0.18 0.01 0.15 -0.04 2.70 2.64 3ithD1 PRO 321 HA -0.39 0.15 0.22 -0.51 4.44 3.90 3ithD1 PRO 321 HB2 -0.03 -0.00 -0.03 -0.04 2.28 2.17 3ithD1 PRO 321 HB3 0.09 0.08 0.08 -0.04 2.02 2.24 3ithD1 PRO 321 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 3ithD1 PRO 321 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 3ithD1 PRO 321 HD2 -0.15 0.03 0.17 -0.04 3.68 3.69 3ithD1 PRO 321 HD3 -0.26 0.33 0.34 -0.04 3.65 4.01 3ithD1 SER 322 H -0.17 0.00 -0.51 -0.55 8.46 7.23 3ithD1 SER 322 HA -0.05 0.21 0.72 -0.75 4.49 4.61 3ithD1 SER 322 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.96 3ithD1 SER 322 HB3 -0.06 -0.02 -0.00 -0.04 3.93 3.81 3ithD1 LYS 323 H -0.17 0.41 -0.16 -0.55 8.42 7.93 3ithD1 LYS 323 HA -0.07 0.13 0.96 -0.75 4.32 4.58 3ithD1 LYS 323 HB2 -0.12 0.03 0.06 -0.04 1.87 1.80 3ithD1 LYS 323 HB3 -0.07 0.06 0.05 -0.04 1.79 1.78 3ithD1 LYS 323 HG2 -0.07 0.05 -0.19 -0.04 1.46 1.21 3ithD1 LYS 323 HG3 -0.10 -0.09 -0.11 -0.04 1.46 1.11 3ithD1 LYS 323 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.59 3ithD1 LYS 323 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 3ithD1 LYS 323 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.86 3ithD1 LYS 323 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.81 3ithD1 ASP 324 H -0.07 0.06 0.11 -0.55 8.40 7.96 3ithD1 ASP 324 HA -0.09 0.04 0.36 -0.75 4.63 4.19 3ithD1 ASP 324 HB2 -0.08 -0.05 0.11 -0.04 2.71 2.65 3ithD1 ASP 324 HB3 -0.10 0.09 0.06 -0.04 2.70 2.71 3ithD1 LEU 325 H -0.16 0.11 0.14 -0.55 8.37 7.92 3ithD1 LEU 325 HA -0.27 0.16 0.64 -0.75 4.35 4.13 3ithD1 LEU 325 HB2 -0.25 0.01 -0.10 -0.04 1.64 1.26 3ithD1 LEU 325 HB3 -0.38 -0.06 -0.10 -0.04 1.64 1.06 3ithD1 LEU 325 HG -0.27 0.09 -0.08 -0.04 1.64 1.35 3ithD1 LEU 325 HD13 -0.45 -0.00 -0.21 -0.04 0.93 0.23 3ithD1 LEU 325 HD23 -0.77 0.00 -0.13 -0.04 0.89 -0.05 3ithD1 ILE 326 H -0.40 0.38 0.30 -0.55 8.25 7.98 3ithD1 ILE 326 HA -0.35 0.20 0.99 -0.75 4.18 4.27 3ithD1 ILE 326 HB -0.74 0.04 0.05 -0.04 1.89 1.20 3ithD1 ILE 326 HG12 -0.17 0.03 -0.18 -0.04 1.49 1.13 3ithD1 ILE 326 HG13 -0.18 0.14 -0.44 -0.04 1.21 0.70 3ithD1 ILE 326 HG23 -0.34 -0.01 -0.18 -0.04 0.93 0.36 3ithD1 ILE 326 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 3ithD1 ALA 327 H -0.46 0.43 0.10 -0.55 8.40 7.92 3ithD1 ALA 327 HA -0.38 0.41 1.13 -0.75 4.34 4.74 3ithD1 ALA 327 HB3 -0.74 -0.02 -0.14 -0.04 1.41 0.47 3ithD1 GLU 328 H -0.12 0.62 0.33 -0.55 8.60 8.88 3ithD1 GLU 328 HA 0.01 0.15 1.02 -0.75 4.29 4.72 3ithD1 GLU 328 HB2 0.13 0.00 0.11 -0.04 2.09 2.29 3ithD1 GLU 328 HB3 0.10 0.03 -0.03 -0.04 1.99 2.05 3ithD1 GLU 328 HG2 0.08 0.02 0.01 -0.04 2.34 2.40 3ithD1 GLU 328 HG3 0.09 0.00 -0.19 -0.04 2.34 2.20 3ithD1 ILE 329 H 0.09 0.33 0.21 -0.55 8.25 8.33 3ithD1 ILE 329 HA 0.16 0.35 1.03 -0.75 4.18 4.97 3ithD1 ILE 329 HB 0.15 -0.07 0.02 -0.04 1.89 1.95 3ithD1 ILE 329 HG12 0.16 0.11 -0.41 -0.04 1.49 1.31 3ithD1 ILE 329 HG13 0.17 -0.02 -0.30 -0.04 1.21 1.02 3ithD1 ILE 329 HG23 0.31 0.00 -0.10 -0.04 0.93 1.10 3ithD1 ILE 329 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.66 3ithD1 GLN 330 H 0.21 0.73 0.32 -0.55 8.47 9.18 3ithD1 GLN 330 HA 0.13 0.12 0.95 -0.75 4.36 4.81 3ithD1 GLN 330 HB2 0.09 0.01 0.05 -0.04 2.15 2.26 3ithD1 GLN 330 HB3 0.08 0.03 -0.09 -0.04 2.02 1.99 3ithD1 GLN 330 HG2 0.18 -0.04 -0.21 -0.04 2.40 2.29 3ithD1 GLN 330 HG3 0.12 0.03 -0.09 -0.04 2.39 2.41 3ithD1 GLN 330 HE21 0.09 0.00 -0.29 -0.04 6.97 6.73 3ithD1 GLN 330 HE22 0.15 -0.03 -0.24 -0.04 7.69 7.53 3ithD1 LYS 331 H 0.01 0.14 0.16 -0.55 8.42 8.18 3ithD1 LYS 331 HA -0.96 0.20 0.91 -0.75 4.32 3.71 3ithD1 LYS 331 HB2 -0.50 0.04 0.13 -0.04 1.87 1.50 3ithD1 LYS 331 HB3 -0.19 0.01 0.21 -0.04 1.79 1.79 3ithD1 LYS 331 HG2 -0.45 -0.23 -0.14 -0.04 1.46 0.61 3ithD1 LYS 331 HG3 -1.12 0.01 0.08 -0.04 1.46 0.39 3ithD1 LYS 331 HD2 -0.07 0.05 0.04 -0.04 1.69 1.66 3ithD1 LYS 331 HD3 -0.12 0.04 0.02 -0.04 1.68 1.58 3ithD1 LYS 331 HE2 -0.13 -0.05 0.02 -0.04 2.99 2.79 3ithD1 LYS 331 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.87 3ithD1 GLN 332 H -0.55 0.61 0.28 -0.55 8.47 8.26 3ithD1 GLN 332 HA -0.09 0.15 0.71 -0.75 4.36 4.38 3ithD1 GLN 332 HB2 -0.08 0.04 -0.12 -0.04 2.15 1.95 3ithD1 GLN 332 HB3 0.06 0.00 0.09 -0.04 2.02 2.12 3ithD1 GLN 332 HG2 0.02 -0.05 -0.21 -0.04 2.40 2.11 3ithD1 GLN 332 HG3 0.15 0.04 -0.16 -0.04 2.39 2.37 3ithD1 GLN 332 HE21 0.15 0.17 -0.01 -0.04 6.97 7.24 3ithD1 GLN 332 HE22 0.13 -0.07 -0.14 -0.04 7.69 7.57 3ithD1 GLY 333 H -0.35 -0.01 -0.14 -0.55 8.43 7.39 3ithD1 GLY 333 HA2 -0.17 -0.05 0.34 -0.51 4.01 3.63 3ithD1 GLY 333 HA3 -0.11 0.14 0.45 -0.51 4.01 3.98 3ithD1 GLN 334 H -0.05 0.12 0.13 -0.55 8.47 8.12 3ithD1 GLN 334 HA -0.02 0.01 0.30 -0.75 4.36 3.89 3ithD1 GLN 334 HB2 -0.01 0.23 -0.30 -0.04 2.15 2.03 3ithD1 GLN 334 HB3 0.00 0.02 0.15 -0.04 2.02 2.14 3ithD1 GLN 334 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.25 3ithD1 GLN 334 HG3 -0.01 0.05 -0.03 -0.04 2.39 2.36 3ithD1 GLN 334 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 3ithD1 GLN 334 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.64 3ithD1 GLY 335 H -0.05 -0.07 -0.53 -0.55 8.43 7.24 3ithD1 GLY 335 HA2 0.24 -0.05 0.18 -0.51 4.01 3.88 3ithD1 GLY 335 HA3 0.12 -0.03 0.31 -0.51 4.01 3.91 3ithD1 GLN 336 H -0.25 0.27 -0.19 -0.55 8.47 7.75 3ithD1 GLN 336 HA 0.14 0.24 0.93 -0.75 4.36 4.92 3ithD1 GLN 336 HB2 -0.02 0.17 -0.12 -0.04 2.15 2.14 3ithD1 GLN 336 HB3 -0.02 -0.08 -0.12 -0.04 2.02 1.76 3ithD1 GLN 336 HG2 0.05 -0.00 -0.08 -0.04 2.40 2.33 3ithD1 GLN 336 HG3 0.05 -0.01 -0.02 -0.04 2.39 2.38 3ithD1 GLN 336 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 3ithD1 GLN 336 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.59 3ithD1 TRP 337 H 0.37 0.48 0.34 -0.55 7.97 8.61 3ithD1 TRP 337 HA 0.12 0.21 1.02 -0.75 4.62 5.22 3ithD1 TRP 337 HB2 0.30 -0.02 0.03 -0.04 3.23 3.50 3ithD1 TRP 337 HB3 0.15 0.04 0.00 -0.04 3.23 3.38 3ithD1 TRP 337 HD1 0.24 0.21 -0.45 -0.04 7.22 7.18 3ithD1 TRP 337 HE1 0.14 -0.11 -0.28 -0.04 10.20 9.90 3ithD1 TRP 337 HE3 0.08 0.08 -0.26 -0.04 7.59 7.46 3ithD1 TRP 337 HZ2 0.08 -0.11 -0.03 -0.04 7.44 7.34 3ithD1 TRP 337 HZ3 0.06 0.05 -0.06 -0.04 7.13 7.13 3ithD1 TRP 337 HH2 0.07 -0.05 -0.03 -0.04 7.19 7.14 3ithD1 THR 338 H 0.16 0.34 0.28 -0.55 8.28 8.51 3ithD1 THR 338 HA 0.01 0.30 1.10 -0.75 4.39 5.05 3ithD1 THR 338 HB -0.22 0.09 0.06 -0.04 4.32 4.21 3ithD1 THR 338 HG23 0.08 0.01 -0.10 -0.04 1.22 1.18 3ithD1 TYR 339 H -0.42 0.65 0.38 -0.55 8.29 8.35 3ithD1 TYR 339 HA -0.11 0.25 0.87 -0.75 4.56 4.81 3ithD1 TYR 339 HB2 -0.05 0.03 -0.04 -0.04 3.06 2.96 3ithD1 TYR 339 HB3 0.02 -0.07 -0.23 -0.04 2.98 2.66 3ithD1 TYR 339 HD2 -0.03 -0.03 -0.44 -0.04 7.15 6.61 3ithD1 TYR 339 HE2 -0.05 0.11 -0.27 -0.04 6.85 6.59 3ithD1 GLN 340 H -0.04 0.45 0.29 -0.55 8.47 8.63 3ithD1 GLN 340 HA -0.15 0.28 0.96 -0.75 4.36 4.71 3ithD1 GLN 340 HB2 0.08 -0.11 0.08 -0.04 2.15 2.16 3ithD1 GLN 340 HB3 0.02 0.07 0.06 -0.04 2.02 2.13 3ithD1 GLN 340 HG2 -0.58 -0.00 -0.06 -0.04 2.40 1.71 3ithD1 GLN 340 HG3 -0.89 0.12 -0.08 -0.04 2.39 1.50 3ithD1 GLN 340 HE21 -0.73 -0.01 -0.42 -0.04 6.97 5.77 3ithD1 GLN 340 HE22 -1.02 0.16 -0.43 -0.04 7.69 6.37 3ithD1 ILE 341 H 0.04 0.48 0.20 -0.55 8.25 8.42 3ithD1 ILE 341 HA -0.26 0.31 1.04 -0.75 4.18 4.51 3ithD1 ILE 341 HB 0.08 -0.03 0.06 -0.04 1.89 1.96 3ithD1 ILE 341 HG12 -0.12 -0.03 -0.17 -0.04 1.49 1.13 3ithD1 ILE 341 HG13 0.15 -0.02 -0.19 -0.04 1.21 1.11 3ithD1 ILE 341 HG23 -0.32 -0.00 -0.16 -0.04 0.93 0.40 3ithD1 ILE 341 HD13 0.14 0.02 -0.15 -0.04 0.88 0.85 3ithD1 TYR 342 H -0.46 0.65 0.38 -0.55 8.29 8.31 3ithD1 TYR 342 HA -0.10 0.03 0.77 -0.75 4.56 4.50 3ithD1 TYR 342 HB2 -0.05 0.13 -0.15 -0.04 3.06 2.95 3ithD1 TYR 342 HB3 -0.04 -0.01 -0.39 -0.04 2.98 2.50 3ithD1 TYR 342 HD2 -0.06 0.01 -0.57 -0.04 7.15 6.49 3ithD1 TYR 342 HE2 -0.05 -0.00 -0.20 -0.04 6.85 6.56 3ithD1 GLN 343 H 0.11 0.14 0.21 -0.55 8.47 8.38 3ithD1 GLN 343 HA -0.01 0.28 1.01 -0.75 4.36 4.89 3ithD1 GLN 343 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 3ithD1 GLN 343 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 3ithD1 GLN 343 HG2 -0.16 0.14 -0.18 -0.04 2.40 2.15 3ithD1 GLN 343 HG3 -0.14 -0.12 -0.21 -0.04 2.39 1.89 3ithD1 GLN 343 HE21 -0.26 0.28 0.20 -0.04 6.97 7.14 3ithD1 GLN 343 HE22 -0.14 -0.03 -0.20 -0.04 7.69 7.27 3ithD1 GLU 344 H 0.09 0.10 0.21 -0.55 8.60 8.45 3ithD1 GLU 344 HA 0.04 0.25 0.87 -0.75 4.29 4.69 3ithD1 GLU 344 HB2 0.08 -0.04 0.03 -0.04 2.09 2.12 3ithD1 GLU 344 HB3 0.07 0.05 -0.05 -0.04 1.99 2.03 3ithD1 GLU 344 HG2 0.05 -0.00 0.01 -0.04 2.34 2.35 3ithD1 GLU 344 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 3ithD1 PRO 345 HA -0.70 -0.04 0.29 -0.51 4.44 3.48 3ithD1 PRO 345 HB2 -0.11 0.06 -0.03 -0.04 2.28 2.16 3ithD1 PRO 345 HB3 -0.24 0.01 0.04 -0.04 2.02 1.79 3ithD1 PRO 345 HG2 0.07 0.06 0.08 -0.04 2.03 2.21 3ithD1 PRO 345 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 3ithD1 PRO 345 HD2 0.01 0.12 0.24 -0.04 3.68 4.01 3ithD1 PRO 345 HD3 -0.02 0.17 0.08 -0.04 3.65 3.84 3ithD1 PHE 346 H -0.63 0.07 0.10 -0.55 8.34 7.33 3ithD1 PHE 346 HA -0.11 -0.04 0.27 -0.75 4.62 3.99 3ithD1 PHE 346 HB2 -0.10 0.25 0.23 -0.04 3.15 3.49 3ithD1 PHE 346 HB3 -0.16 0.07 0.03 -0.04 3.06 2.97 3ithD1 PHE 346 HD2 -0.13 0.14 -0.21 -0.04 7.28 7.03 3ithD1 PHE 346 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 3ithD1 PHE 346 HZ 0.05 -0.04 -0.05 -0.04 7.32 7.23 3ithD1 LYS 347 H -0.08 0.44 -0.23 -0.55 8.42 7.99 3ithD1 LYS 347 HA -0.04 0.24 0.65 -0.75 4.32 4.42 3ithD1 LYS 347 HB2 0.04 -0.08 0.14 -0.04 1.87 1.93 3ithD1 LYS 347 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.74 3ithD1 LYS 347 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 3ithD1 LYS 347 HG3 0.04 0.09 -0.57 -0.04 1.46 0.97 3ithD1 LYS 347 HD2 0.12 -0.10 -0.10 -0.04 1.69 1.56 3ithD1 LYS 347 HD3 0.26 -0.02 0.00 -0.04 1.68 1.88 3ithD1 LYS 347 HE2 0.11 0.03 -0.02 -0.04 2.99 3.07 3ithD1 LYS 347 HE3 0.08 0.09 -0.09 -0.04 2.99 3.03 3ithD1 ASN 348 H 0.02 0.16 -0.16 -0.55 8.53 8.00 3ithD1 ASN 348 HA 0.13 0.01 0.47 -0.75 4.76 4.63 3ithD1 ASN 348 HB2 0.09 0.02 0.01 -0.04 2.88 2.96 3ithD1 ASN 348 HB3 0.09 0.12 -0.03 -0.04 2.79 2.93 3ithD1 ASN 348 HD21 0.67 -0.03 -0.06 -0.04 7.03 7.57 3ithD1 ASN 348 HD22 0.39 0.05 -0.05 -0.04 7.74 8.09 3ithD1 LEU 349 H 0.06 0.31 0.44 -0.55 8.37 8.64 3ithD1 LEU 349 HA 0.09 0.12 0.67 -0.75 4.35 4.48 3ithD1 LEU 349 HB2 -0.02 -0.01 -0.06 -0.04 1.64 1.52 3ithD1 LEU 349 HB3 0.31 0.02 -0.01 -0.04 1.64 1.92 3ithD1 LEU 349 HG -0.02 -0.05 -0.00 -0.04 1.64 1.53 3ithD1 LEU 349 HD13 -0.40 -0.01 -0.13 -0.04 0.93 0.35 3ithD1 LEU 349 HD23 0.12 0.01 -0.25 -0.04 0.89 0.73 3ithD1 LYS 350 H 0.10 0.39 0.19 -0.55 8.42 8.54 3ithD1 LYS 350 HA 0.08 0.12 0.30 -0.75 4.32 4.06 3ithD1 LYS 350 HB2 0.22 0.19 -0.07 -0.04 1.87 2.17 3ithD1 LYS 350 HB3 0.23 -0.14 -0.08 -0.04 1.79 1.76 3ithD1 LYS 350 HG2 0.02 0.06 0.00 -0.04 1.46 1.51 3ithD1 LYS 350 HG3 0.05 0.05 0.08 -0.04 1.46 1.60 3ithD1 LYS 350 HD2 -0.04 0.04 -0.07 -0.04 1.69 1.58 3ithD1 LYS 350 HD3 0.05 -0.11 -0.14 -0.04 1.68 1.44 3ithD1 LYS 350 HE2 0.00 0.10 -0.10 -0.04 2.99 2.94 3ithD1 LYS 350 HE3 -0.25 -0.09 -0.09 -0.04 2.99 2.52 3ithD1 THR 351 H -0.04 0.32 0.23 -0.55 8.28 8.24 3ithD1 THR 351 HA -0.34 0.23 0.88 -0.75 4.39 4.40 3ithD1 THR 351 HB -0.42 0.06 0.25 -0.04 4.32 4.16 3ithD1 THR 351 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.96 3ithD1 GLY 352 H -0.74 0.46 0.41 -0.55 8.43 8.01 3ithD1 GLY 352 HA2 -0.22 0.03 0.41 -0.51 4.01 3.71 3ithD1 GLY 352 HA3 -0.45 0.16 0.49 -0.51 4.01 3.70 3ithD1 LYS 353 H -0.05 0.15 0.18 -0.55 8.42 8.14 3ithD1 LYS 353 HA 0.03 0.22 0.95 -0.75 4.32 4.78 3ithD1 LYS 353 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 3ithD1 LYS 353 HB3 0.05 -0.07 -0.02 -0.04 1.79 1.71 3ithD1 LYS 353 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 3ithD1 LYS 353 HG3 -0.12 0.04 -0.04 -0.04 1.46 1.30 3ithD1 LYS 353 HD2 -0.14 0.02 -0.03 -0.04 1.69 1.49 3ithD1 LYS 353 HD3 -0.07 -0.05 -0.06 -0.04 1.68 1.46 3ithD1 LYS 353 HE2 -0.70 0.07 -0.03 -0.04 2.99 2.29 3ithD1 LYS 353 HE3 -0.57 -0.03 -0.04 -0.04 2.99 2.31 3ithD1 TYR 354 H 0.29 0.29 0.27 -0.55 8.29 8.59 3ithD1 TYR 354 HA 0.15 0.07 0.34 -0.75 4.56 4.38 3ithD1 TYR 354 HB2 0.18 0.15 0.12 -0.04 3.06 3.47 3ithD1 TYR 354 HB3 0.24 0.00 0.03 -0.04 2.98 3.21 3ithD1 TYR 354 HD2 0.10 0.03 -0.06 -0.04 7.15 7.18 3ithD1 TYR 354 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 3ithD1 ALA 355 H -0.25 0.20 0.00 -0.55 8.40 7.80 3ithD1 ALA 355 HA -0.03 0.36 1.05 -0.75 4.34 4.96 3ithD1 ALA 355 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.37 3ithD1 ARG 356 H -0.40 0.12 0.06 -0.55 8.46 7.69 3ithD1 ARG 356 HA -0.08 0.15 0.52 -0.75 4.34 4.18 3ithD1 ARG 356 HB2 -0.17 -0.02 0.10 -0.04 1.90 1.78 3ithD1 ARG 356 HB3 0.30 -0.03 0.01 -0.04 1.80 2.04 3ithD1 ARG 356 HG2 0.29 -0.01 -0.02 -0.04 1.67 1.89 3ithD1 ARG 356 HG3 0.18 0.05 -0.03 -0.04 1.67 1.83 3ithD1 ARG 356 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.08 3ithD1 ARG 356 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.18 3ithD1 MET 357 H 0.08 0.05 0.05 -0.55 8.47 8.11 3ithD1 MET 357 HA -0.01 -0.07 0.24 -0.75 4.52 3.92 3ithD1 MET 357 HB2 0.06 -0.09 -0.01 -0.04 2.15 2.08 3ithD1 MET 357 HB3 0.00 0.11 -0.21 -0.04 2.03 1.89 3ithD1 MET 357 HG2 0.00 0.11 -0.25 -0.04 2.63 2.45 3ithD1 MET 357 HG3 -0.02 0.02 -0.27 -0.04 2.56 2.25 3ithD1 MET 357 HE3 -0.05 -0.01 -0.35 -0.04 2.10 1.65 3ithD1 ARG 358 H -0.04 0.21 0.13 -0.55 8.46 8.21 3ithD1 ARG 358 HA -0.05 -0.11 0.31 -0.75 4.34 3.73 3ithD1 ARG 358 HB2 -0.03 0.12 0.22 -0.04 1.90 2.17 3ithD1 ARG 358 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 3ithD1 ARG 358 HG2 -0.02 0.07 0.06 -0.04 1.67 1.75 3ithD1 ARG 358 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3ithD1 ARG 358 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3ithD1 ARG 358 HD3 -0.03 -0.12 -0.09 -0.04 3.22 2.94 3ithD1 GLY 359 H -0.08 0.10 0.09 -0.55 8.43 7.99 3ithD1 GLY 359 HA2 -0.05 0.02 0.36 -0.51 4.01 3.83 3ithD1 GLY 359 HA3 -0.11 0.10 0.64 -0.51 4.01 4.12 3ithD1 ALA 360 H -0.27 0.02 0.10 -0.55 8.40 7.71 3ithD1 ALA 360 HA -0.04 0.20 0.93 -0.75 4.34 4.68 3ithD1 ALA 360 HB3 0.03 0.02 -0.03 -0.04 1.41 1.40 3ithD1 HIS 361 H -0.54 0.08 0.05 -0.55 8.41 7.46 3ithD1 HIS 361 HA -0.02 0.23 0.61 -0.75 4.63 4.70 3ithD1 HIS 361 HB2 -0.04 -0.06 0.15 -0.04 3.26 3.27 3ithD1 HIS 361 HB3 -0.01 0.08 0.00 -0.04 3.20 3.23 3ithD1 HIS 361 HD2 0.04 -0.09 0.08 -0.04 6.97 6.94 3ithD1 HIS 361 HE1 0.03 0.09 -0.05 -0.04 7.75 7.78 3ithD1 THR 362 H -0.00 0.39 -0.13 -0.55 8.28 7.99 3ithD1 THR 362 HA 0.05 0.09 0.53 -0.75 4.39 4.31 3ithD1 THR 362 HB 0.00 0.02 0.18 -0.04 4.32 4.48 3ithD1 THR 362 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 3ithD1 ASN 363 H 0.05 0.52 -0.50 -0.55 8.53 8.06 3ithD1 ASN 363 HA -0.02 0.17 0.84 -0.75 4.76 5.00 3ithD1 ASN 363 HB2 -0.09 0.13 -0.07 -0.04 2.88 2.81 3ithD1 ASN 363 HB3 -0.12 0.06 0.03 -0.04 2.79 2.71 3ithD1 ASN 363 HD21 -0.23 0.04 -0.06 -0.04 7.03 6.75 3ithD1 ASN 363 HD22 -0.15 0.10 -0.03 -0.04 7.74 7.62 3ithD1 ASP 364 H 0.08 0.26 0.05 -0.55 8.40 8.24 3ithD1 ASP 364 HA 0.37 0.07 0.33 -0.75 4.63 4.64 3ithD1 ASP 364 HB2 0.15 -0.03 0.13 -0.04 2.71 2.92 3ithD1 ASP 364 HB3 0.34 0.07 -0.04 -0.04 2.70 3.03 3ithD1 VAL 365 H 0.02 0.12 -0.15 -0.55 8.24 7.67 3ithD1 VAL 365 HA 0.15 0.07 0.29 -0.75 4.13 3.88 3ithD1 VAL 365 HB -0.01 0.02 -0.04 -0.04 2.12 2.06 3ithD1 VAL 365 HG13 0.20 0.03 -0.16 -0.04 0.97 0.99 3ithD1 VAL 365 HG23 0.19 0.00 -0.05 -0.04 0.95 1.04 3ithD1 LYS 366 H -0.28 0.02 -0.40 -0.55 8.42 7.20 3ithD1 LYS 366 HA -0.79 0.11 0.37 -0.75 4.32 3.26 3ithD1 LYS 366 HB2 -1.00 -0.04 0.05 -0.04 1.87 0.83 3ithD1 LYS 366 HB3 -0.30 0.06 0.15 -0.04 1.79 1.65 3ithD1 LYS 366 HG2 -0.33 0.01 -0.18 -0.04 1.46 0.92 3ithD1 LYS 366 HG3 -0.79 0.07 -0.01 -0.04 1.46 0.69 3ithD1 LYS 366 HD2 -0.18 -0.07 -0.01 -0.04 1.69 1.38 3ithD1 LYS 366 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.50 3ithD1 LYS 366 HE2 0.09 0.07 -0.02 -0.04 2.99 3.08 3ithD1 LYS 366 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 3ithD1 GLN 367 H -0.08 0.61 0.03 -0.55 8.47 8.49 3ithD1 GLN 367 HA -0.02 0.03 0.37 -0.75 4.36 3.98 3ithD1 GLN 367 HB2 0.13 0.03 0.10 -0.04 2.15 2.38 3ithD1 GLN 367 HB3 -0.10 0.00 -0.12 -0.04 2.02 1.76 3ithD1 GLN 367 HG2 0.32 -0.07 0.05 -0.04 2.40 2.66 3ithD1 GLN 367 HG3 0.23 0.13 0.10 -0.04 2.39 2.81 3ithD1 GLN 367 HE21 0.17 -0.09 -0.04 -0.04 6.97 6.97 3ithD1 GLN 367 HE22 0.18 0.37 0.13 -0.04 7.69 8.33 3ithD1 LEU 368 H -0.31 0.74 -0.14 -0.55 8.37 8.11 3ithD1 LEU 368 HA -0.97 0.03 0.37 -0.75 4.35 3.02 3ithD1 LEU 368 HB2 -0.58 -0.03 0.02 -0.04 1.64 1.00 3ithD1 LEU 368 HB3 -0.03 0.04 0.09 -0.04 1.64 1.70 3ithD1 LEU 368 HG -0.03 0.03 -0.45 -0.04 1.64 1.14 3ithD1 LEU 368 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.56 3ithD1 LEU 368 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 3ithD1 THR 369 H 0.04 0.59 -0.12 -0.55 8.28 8.24 3ithD1 THR 369 HA 0.47 -0.03 0.36 -0.75 4.39 4.44 3ithD1 THR 369 HB 0.11 0.16 0.12 -0.04 4.32 4.67 3ithD1 THR 369 HG23 0.54 0.01 -0.15 -0.04 1.22 1.57 3ithD1 GLU 370 H -0.12 0.48 -0.27 -0.55 8.60 8.15 3ithD1 GLU 370 HA -0.13 0.05 0.54 -0.75 4.29 3.99 3ithD1 GLU 370 HB2 -0.12 0.06 0.15 -0.04 2.09 2.14 3ithD1 GLU 370 HB3 -0.10 -0.06 0.02 -0.04 1.99 1.81 3ithD1 GLU 370 HG2 -0.09 0.02 0.02 -0.04 2.34 2.25 3ithD1 GLU 370 HG3 -0.10 0.17 0.02 -0.04 2.34 2.39 3ithD1 ALA 371 H -0.46 0.64 -0.08 -0.55 8.40 7.95 3ithD1 ALA 371 HA -0.84 -0.01 0.38 -0.75 4.34 3.12 3ithD1 ALA 371 HB3 -0.51 0.05 0.07 -0.04 1.41 0.97 3ithD1 VAL 372 H -0.21 0.71 -0.12 -0.55 8.24 8.07 3ithD1 VAL 372 HA -0.37 -0.03 0.19 -0.75 4.13 3.17 3ithD1 VAL 372 HB 0.16 0.13 0.05 -0.04 2.12 2.42 3ithD1 VAL 372 HG13 -0.75 -0.02 -0.09 -0.04 0.97 0.08 3ithD1 VAL 372 HG23 -0.44 0.07 -0.08 -0.04 0.95 0.47 3ithD1 GLN 373 H -0.10 0.37 -0.54 -0.55 8.47 7.65 3ithD1 GLN 373 HA 0.21 0.03 0.63 -0.75 4.36 4.48 3ithD1 GLN 373 HB2 -0.20 0.18 0.20 -0.04 2.15 2.28 3ithD1 GLN 373 HB3 -0.17 -0.06 -0.03 -0.04 2.02 1.72 3ithD1 GLN 373 HG2 -0.94 -0.08 0.02 -0.04 2.40 1.36 3ithD1 GLN 373 HG3 -0.86 0.06 -0.01 -0.04 2.39 1.53 3ithD1 GLN 373 HE21 -0.19 0.19 0.02 -0.04 6.97 6.95 3ithD1 GLN 373 HE22 -0.17 0.34 -0.10 -0.04 7.69 7.72 3ithD1 LYS 374 H -0.15 0.62 0.08 -0.55 8.42 8.42 3ithD1 LYS 374 HA 0.04 -0.03 0.38 -0.75 4.32 3.95 3ithD1 LYS 374 HB2 -0.30 0.13 0.17 -0.04 1.87 1.82 3ithD1 LYS 374 HB3 -0.12 -0.01 -0.06 -0.04 1.79 1.56 3ithD1 LYS 374 HG2 -0.03 0.00 0.04 -0.04 1.46 1.43 3ithD1 LYS 374 HG3 -0.11 -0.05 -0.03 -0.04 1.46 1.22 3ithD1 LYS 374 HD2 0.18 0.03 -0.02 -0.04 1.69 1.84 3ithD1 LYS 374 HD3 0.21 -0.02 0.01 -0.04 1.68 1.83 3ithD1 LYS 374 HE2 0.29 -0.02 -0.03 -0.04 2.99 3.19 3ithD1 LYS 374 HE3 0.30 -0.03 -0.03 -0.04 2.99 3.19 3ithD1 ILE 375 H -0.12 0.50 -0.36 -0.55 8.25 7.71 3ithD1 ILE 375 HA -0.38 0.09 0.34 -0.75 4.18 3.48 3ithD1 ILE 375 HB 0.18 0.04 -0.07 -0.04 1.89 2.00 3ithD1 ILE 375 HG12 -1.37 0.02 -0.19 -0.04 1.49 -0.09 3ithD1 ILE 375 HG13 -0.47 0.09 -0.15 -0.04 1.21 0.63 3ithD1 ILE 375 HG23 -0.29 -0.01 -0.23 -0.04 0.93 0.37 3ithD1 ILE 375 HD13 -0.19 -0.02 -0.27 -0.04 0.88 0.36 3ithD1 THR 376 H 0.12 0.40 -0.16 -0.55 8.28 8.09 3ithD1 THR 376 HA -0.12 0.02 0.44 -0.75 4.39 3.98 3ithD1 THR 376 HB 0.01 0.08 0.12 -0.04 4.32 4.49 3ithD1 THR 376 HG23 -0.95 -0.03 -0.09 -0.04 1.22 0.10 3ithD1 THR 377 H 0.10 0.62 -0.17 -0.55 8.28 8.28 3ithD1 THR 377 HA 0.15 -0.01 0.39 -0.75 4.39 4.17 3ithD1 THR 377 HB 0.19 0.11 0.03 -0.04 4.32 4.61 3ithD1 THR 377 HG23 0.44 -0.02 -0.14 -0.04 1.22 1.46 3ithD1 GLU 378 H -0.19 0.45 -0.26 -0.55 8.60 8.05 3ithD1 GLU 378 HA -0.47 0.01 0.36 -0.75 4.29 3.44 3ithD1 GLU 378 HB2 -0.45 0.17 0.15 -0.04 2.09 1.92 3ithD1 GLU 378 HB3 -0.71 -0.02 -0.08 -0.04 1.99 1.14 3ithD1 GLU 378 HG2 -3.18 -0.03 -0.02 -0.04 2.34 -0.93 3ithD1 GLU 378 HG3 -0.79 0.12 0.06 -0.04 2.34 1.69 3ithD1 SER 379 H -0.17 0.52 -0.16 -0.55 8.46 8.10 3ithD1 SER 379 HA 0.07 -0.01 0.35 -0.75 4.49 4.14 3ithD1 SER 379 HB2 -0.14 0.02 0.20 -0.04 3.95 3.99 3ithD1 SER 379 HB3 0.03 0.25 0.04 -0.04 3.93 4.21 3ithD1 ILE 380 H -0.25 0.55 -0.26 -0.55 8.25 7.74 3ithD1 ILE 380 HA -0.36 -0.09 0.30 -0.75 4.18 3.28 3ithD1 ILE 380 HB -0.33 0.12 0.09 -0.04 1.89 1.73 3ithD1 ILE 380 HG12 -0.98 -0.07 -0.21 -0.04 1.49 0.19 3ithD1 ILE 380 HG13 -0.58 0.37 -0.02 -0.04 1.21 0.94 3ithD1 ILE 380 HG23 -0.20 -0.02 -0.21 -0.04 0.93 0.46 3ithD1 ILE 380 HD13 -0.60 -0.05 -0.14 -0.04 0.88 0.06 3ithD1 VAL 381 H -0.16 0.52 -0.17 -0.55 8.24 7.88 3ithD1 VAL 381 HA -0.10 -0.00 0.36 -0.75 4.13 3.64 3ithD1 VAL 381 HB 0.28 0.10 0.03 -0.04 2.12 2.50 3ithD1 VAL 381 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.64 3ithD1 VAL 381 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 3ithD1 ILE 382 H -0.34 0.51 -0.20 -0.55 8.25 7.68 3ithD1 ILE 382 HA -0.40 0.09 0.51 -0.75 4.18 3.62 3ithD1 ILE 382 HB -1.60 -0.01 0.06 -0.04 1.89 0.29 3ithD1 ILE 382 HG12 -0.31 -0.01 -0.03 -0.04 1.49 1.09 3ithD1 ILE 382 HG13 -0.20 0.06 -0.01 -0.04 1.21 1.03 3ithD1 ILE 382 HG23 -2.13 -0.02 -0.11 -0.04 0.93 -1.38 3ithD1 ILE 382 HD13 -0.48 -0.03 -0.10 -0.04 0.88 0.23 3ithD1 TRP 383 H -0.39 0.65 0.06 -0.55 7.97 7.74 3ithD1 TRP 383 HA -0.59 0.23 0.94 -0.75 4.62 4.44 3ithD1 TRP 383 HB2 -0.36 -0.01 -0.08 -0.04 3.23 2.74 3ithD1 TRP 383 HB3 -0.53 -0.03 0.02 -0.04 3.23 2.65 3ithD1 TRP 383 HD1 -1.46 0.01 -0.08 -0.04 7.22 5.65 3ithD1 TRP 383 HE1 -0.36 -0.01 -0.07 -0.04 10.20 9.71 3ithD1 TRP 383 HE3 -0.26 0.08 -0.02 -0.04 7.59 7.35 3ithD1 TRP 383 HZ2 -0.09 0.07 -0.14 -0.04 7.44 7.24 3ithD1 TRP 383 HZ3 -0.20 -0.05 -0.14 -0.04 7.13 6.70 3ithD1 TRP 383 HH2 -0.11 -0.04 -0.20 -0.04 7.19 6.81 3ithD1 GLY 384 H -0.66 0.35 -0.01 -0.55 8.43 7.57 3ithD1 GLY 384 HA2 -0.09 0.07 0.37 -0.51 4.01 3.85 3ithD1 GLY 384 HA3 -0.13 -0.00 0.39 -0.51 4.01 3.76 3ithD1 LYS 385 H -0.12 0.28 -0.28 -0.55 8.42 7.74 3ithD1 LYS 385 HA 0.04 0.06 0.47 -0.75 4.32 4.13 3ithD1 LYS 385 HB2 0.05 0.07 -0.28 -0.04 1.87 1.67 3ithD1 LYS 385 HB3 -0.03 -0.01 -0.18 -0.04 1.79 1.53 3ithD1 LYS 385 HG2 0.04 -0.10 0.07 -0.04 1.46 1.44 3ithD1 LYS 385 HG3 0.10 0.17 0.14 -0.04 1.46 1.83 3ithD1 LYS 385 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 3ithD1 LYS 385 HD3 0.11 0.08 -0.06 -0.04 1.68 1.77 3ithD1 LYS 385 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 3ithD1 LYS 385 HE3 -0.03 -0.10 -0.05 -0.04 2.99 2.77 3ithD1 THR 386 H -0.05 0.12 0.06 -0.55 8.28 7.86 3ithD1 THR 386 HA -0.23 0.22 0.91 -0.75 4.39 4.54 3ithD1 THR 386 HB -0.13 0.05 0.08 -0.04 4.32 4.27 3ithD1 THR 386 HG23 -0.32 -0.01 -0.13 -0.04 1.22 0.72 3ithD1 PRO 387 HA -0.26 0.17 0.50 -0.51 4.44 4.34 3ithD1 PRO 387 HB2 -0.91 -0.03 -0.29 -0.04 2.28 1.01 3ithD1 PRO 387 HB3 -0.47 -0.02 -0.32 -0.04 2.02 1.17 3ithD1 PRO 387 HG2 -0.48 0.00 -0.18 -0.04 2.03 1.34 3ithD1 PRO 387 HG3 -0.25 0.08 -0.14 -0.04 2.03 1.68 3ithD1 PRO 387 HD2 -0.14 0.04 0.12 -0.04 3.68 3.66 3ithD1 PRO 387 HD3 -0.18 0.21 0.17 -0.04 3.65 3.81 3ithD1 LYS 388 H -0.23 0.63 0.18 -0.55 8.42 8.45 3ithD1 LYS 388 HA -0.05 0.10 0.72 -0.75 4.32 4.34 3ithD1 LYS 388 HB2 -0.09 -0.04 0.06 -0.04 1.87 1.76 3ithD1 LYS 388 HB3 -0.13 0.17 0.21 -0.04 1.79 2.00 3ithD1 LYS 388 HG2 -0.08 0.00 -0.05 -0.04 1.46 1.29 3ithD1 LYS 388 HG3 -0.10 -0.05 -0.16 -0.04 1.46 1.11 3ithD1 LYS 388 HD2 -0.04 0.11 -0.39 -0.04 1.69 1.33 3ithD1 LYS 388 HD3 -0.07 -0.06 -0.21 -0.04 1.68 1.30 3ithD1 LYS 388 HE2 -0.05 -0.01 -0.16 -0.04 2.99 2.73 3ithD1 LYS 388 HE3 -0.05 -0.06 -0.22 -0.04 2.99 2.61 3ithD1 PHE 389 H 0.22 0.78 0.28 -0.55 8.34 9.07 3ithD1 PHE 389 HA -0.11 0.12 0.48 -0.75 4.62 4.35 3ithD1 PHE 389 HB2 0.02 0.08 0.12 -0.04 3.15 3.32 3ithD1 PHE 389 HB3 -0.14 -0.08 -0.15 -0.04 3.06 2.66 3ithD1 PHE 389 HD2 -0.04 0.07 -0.12 -0.04 7.28 7.16 3ithD1 PHE 389 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.16 3ithD1 PHE 389 HZ -0.09 -0.06 -0.06 -0.04 7.32 7.06 3ithD1 LYS 390 H -0.00 0.69 0.30 -0.55 8.42 8.86 3ithD1 LYS 390 HA -0.06 0.11 0.89 -0.75 4.32 4.51 3ithD1 LYS 390 HB2 0.00 0.03 0.24 -0.04 1.87 2.10 3ithD1 LYS 390 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 3ithD1 LYS 390 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.28 3ithD1 LYS 390 HG3 -0.04 0.07 -0.19 -0.04 1.46 1.25 3ithD1 LYS 390 HD2 0.05 0.02 -0.10 -0.04 1.69 1.61 3ithD1 LYS 390 HD3 0.05 -0.06 -0.07 -0.04 1.68 1.56 3ithD1 LYS 390 HE2 0.04 0.05 -0.11 -0.04 2.99 2.93 3ithD1 LYS 390 HE3 0.06 -0.02 -0.08 -0.04 2.99 2.91 3ithD1 LEU 391 H -0.24 0.54 0.12 -0.55 8.37 8.24 3ithD1 LEU 391 HA -0.12 0.13 0.42 -0.75 4.35 4.02 3ithD1 LEU 391 HB2 -0.48 0.01 0.08 -0.04 1.64 1.20 3ithD1 LEU 391 HB3 -0.51 -0.04 -0.08 -0.04 1.64 0.97 3ithD1 LEU 391 HG -0.52 0.07 -0.10 -0.04 1.64 1.05 3ithD1 LEU 391 HD13 -2.14 -0.01 -0.13 -0.04 0.93 -1.39 3ithD1 LEU 391 HD23 -0.49 0.01 -0.18 -0.04 0.89 0.19 3ithD1 PRO 392 HA 0.08 0.12 0.73 -0.51 4.44 4.86 3ithD1 PRO 392 HB2 0.16 -0.06 0.21 -0.04 2.28 2.55 3ithD1 PRO 392 HB3 0.12 0.09 0.17 -0.04 2.02 2.36 3ithD1 PRO 392 HG2 0.27 -0.05 0.08 -0.04 2.03 2.28 3ithD1 PRO 392 HG3 0.26 0.05 -0.13 -0.04 2.03 2.17 3ithD1 PRO 392 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 3ithD1 PRO 392 HD3 0.08 0.36 0.22 -0.04 3.65 4.27 3ithD1 ILE 393 H 0.09 0.59 0.18 -0.55 8.25 8.56 3ithD1 ILE 393 HA 0.10 0.06 0.64 -0.75 4.18 4.23 3ithD1 ILE 393 HB 0.10 0.08 -0.64 -0.04 1.89 1.38 3ithD1 ILE 393 HG12 0.14 -0.13 0.08 -0.04 1.49 1.54 3ithD1 ILE 393 HG13 0.18 0.05 0.07 -0.04 1.21 1.46 3ithD1 ILE 393 HG23 0.06 0.01 -0.45 -0.04 0.93 0.52 3ithD1 ILE 393 HD13 0.44 0.00 -0.09 -0.04 0.88 1.19 3ithD1 GLN 394 H 0.03 0.10 0.15 -0.55 8.47 8.20 3ithD1 GLN 394 HA -0.09 0.28 0.95 -0.75 4.36 4.75 3ithD1 GLN 394 HB2 0.00 0.00 0.18 -0.04 2.15 2.30 3ithD1 GLN 394 HB3 -0.06 -0.16 0.02 -0.04 2.02 1.78 3ithD1 GLN 394 HG2 -0.01 0.12 0.08 -0.04 2.40 2.54 3ithD1 GLN 394 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 3ithD1 GLN 394 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 3ithD1 GLN 394 HE22 -0.01 0.06 0.05 -0.04 7.69 7.75 3ithD1 LYS 395 H -0.41 0.27 0.13 -0.55 8.42 7.85 3ithD1 LYS 395 HA -2.13 0.10 0.25 -0.75 4.32 1.79 3ithD1 LYS 395 HB2 -0.33 0.06 0.15 -0.04 1.87 1.71 3ithD1 LYS 395 HB3 -0.20 -0.04 0.11 -0.04 1.79 1.62 3ithD1 LYS 395 HG2 -0.08 -0.01 -0.15 -0.04 1.46 1.19 3ithD1 LYS 395 HG3 0.17 0.05 0.01 -0.04 1.46 1.65 3ithD1 LYS 395 HD2 0.15 0.03 0.02 -0.04 1.69 1.86 3ithD1 LYS 395 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 3ithD1 LYS 395 HE2 0.09 0.02 -0.01 -0.04 2.99 3.05 3ithD1 LYS 395 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.97 3ithD1 GLU 396 H -0.15 0.04 -0.32 -0.55 8.60 7.62 3ithD1 GLU 396 HA -0.09 0.13 0.21 -0.75 4.29 3.79 3ithD1 GLU 396 HB2 -0.05 -0.04 0.03 -0.04 2.09 1.99 3ithD1 GLU 396 HB3 -0.06 0.06 0.01 -0.04 1.99 1.97 3ithD1 GLU 396 HG2 -0.03 0.06 0.00 -0.04 2.34 2.33 3ithD1 GLU 396 HG3 -0.04 0.06 -0.02 -0.04 2.34 2.30 3ithD1 THR 397 H -0.04 0.07 -0.16 -0.55 8.28 7.61 3ithD1 THR 397 HA 0.09 0.09 0.44 -0.75 4.39 4.25 3ithD1 THR 397 HB 0.13 -0.07 0.20 -0.04 4.32 4.54 3ithD1 THR 397 HG23 0.27 0.01 -0.04 -0.04 1.22 1.41 3ithD1 TRP 398 H 0.16 0.36 -0.04 -0.55 7.97 7.90 3ithD1 TRP 398 HA 0.08 -0.04 0.31 -0.75 4.62 4.22 3ithD1 TRP 398 HB2 -0.07 -0.07 -0.06 -0.04 3.23 2.99 3ithD1 TRP 398 HB3 -0.30 0.11 -0.08 -0.04 3.23 2.93 3ithD1 TRP 398 HD1 -0.16 0.06 -0.24 -0.04 7.22 6.84 3ithD1 TRP 398 HE1 -2.74 0.06 -0.12 -0.04 10.20 7.37 3ithD1 TRP 398 HE3 -0.07 -0.07 -0.07 -0.04 7.59 7.34 3ithD1 TRP 398 HZ2 -1.70 0.07 -0.09 -0.04 7.44 5.68 3ithD1 TRP 398 HZ3 -0.13 -0.03 -0.13 -0.04 7.13 6.80 3ithD1 TRP 398 HH2 -0.17 0.05 -0.07 -0.04 7.19 6.97 3ithD1 GLU 399 H 0.01 0.52 -0.40 -0.55 8.60 8.19 3ithD1 GLU 399 HA 0.07 0.02 0.37 -0.75 4.29 4.00 3ithD1 GLU 399 HB2 -0.05 0.05 0.08 -0.04 2.09 2.12 3ithD1 GLU 399 HB3 -0.05 -0.02 0.03 -0.04 1.99 1.91 3ithD1 GLU 399 HG2 0.33 -0.05 -0.03 -0.04 2.34 2.55 3ithD1 GLU 399 HG3 0.08 0.18 0.06 -0.04 2.34 2.63 3ithD1 THR 400 H -0.25 0.50 -0.12 -0.55 8.28 7.87 3ithD1 THR 400 HA -0.48 0.16 0.81 -0.75 4.39 4.13 3ithD1 THR 400 HB -0.79 -0.05 0.16 -0.04 4.32 3.59 3ithD1 THR 400 HG23 -0.28 0.08 0.06 -0.04 1.22 1.05 3ithD1 TRP 401 H -0.19 0.26 -0.29 -0.55 7.97 7.20 3ithD1 TRP 401 HA -0.23 0.24 1.00 -0.75 4.62 4.88 3ithD1 TRP 401 HB2 -0.05 0.03 -0.05 -0.04 3.23 3.11 3ithD1 TRP 401 HB3 0.09 -0.07 -0.08 -0.04 3.23 3.13 3ithD1 TRP 401 HD1 0.01 -0.02 -0.07 -0.04 7.22 7.10 3ithD1 TRP 401 HE1 0.01 -0.03 -0.03 -0.04 10.20 10.11 3ithD1 TRP 401 HE3 -0.11 -0.02 0.05 -0.04 7.59 7.47 3ithD1 TRP 401 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 3ithD1 TRP 401 HZ3 -0.06 -0.02 0.01 -0.04 7.13 7.03 3ithD1 TRP 401 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.12 3ithD1 TRP 402 H -0.35 0.61 0.16 -0.55 7.97 7.84 3ithD1 TRP 402 HA -0.46 0.01 0.16 -0.75 4.62 3.57 3ithD1 TRP 402 HB2 -1.37 -0.01 0.02 -0.04 3.23 1.83 3ithD1 TRP 402 HB3 -2.84 0.03 0.12 -0.04 3.23 0.50 3ithD1 TRP 402 HD1 -0.97 0.19 0.03 -0.04 7.22 6.43 3ithD1 TRP 402 HE1 -0.59 0.03 -0.02 -0.04 10.20 9.58 3ithD1 TRP 402 HE3 -0.36 -0.05 -0.23 -0.04 7.59 6.91 3ithD1 TRP 402 HZ2 -0.41 0.01 -0.06 -0.04 7.44 6.93 3ithD1 TRP 402 HZ3 -1.61 0.03 -0.11 -0.04 7.13 5.40 3ithD1 TRP 402 HH2 -0.13 0.02 -0.12 -0.04 7.19 6.92 3ithD1 THR 403 H -1.22 0.16 -0.28 -0.55 8.28 6.39 3ithD1 THR 403 HA -0.66 0.05 0.26 -0.75 4.39 3.29 3ithD1 THR 403 HB -0.55 0.05 0.05 -0.04 4.32 3.84 3ithD1 THR 403 HG23 -2.79 0.01 -0.03 -0.04 1.22 -1.63 3ithD1 GLU 404 H -0.37 0.37 -0.35 -0.55 8.60 7.71 3ithD1 GLU 404 HA -0.17 0.07 0.50 -0.75 4.29 3.93 3ithD1 GLU 404 HB2 -0.91 0.16 0.05 -0.04 2.09 1.34 3ithD1 GLU 404 HB3 -0.75 -0.05 0.11 -0.04 1.99 1.26 3ithD1 GLU 404 HG2 -0.10 0.02 0.04 -0.04 2.34 2.26 3ithD1 GLU 404 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3ithD1 TYR 405 H -0.00 0.29 -0.41 -0.55 8.29 7.61 3ithD1 TYR 405 HA 0.02 0.17 0.81 -0.75 4.56 4.81 3ithD1 TYR 405 HB2 0.06 0.04 -0.04 -0.04 3.06 3.09 3ithD1 TYR 405 HB3 -0.00 -0.04 0.10 -0.04 2.98 2.99 3ithD1 TYR 405 HD2 -0.02 0.08 -0.13 -0.04 7.15 7.04 3ithD1 TYR 405 HE2 -0.04 -0.04 -0.13 -0.04 6.85 6.60 3ithD1 TRP 406 H 0.30 0.16 -0.02 -0.55 7.97 7.87 3ithD1 TRP 406 HA 0.16 0.06 0.55 -0.75 4.62 4.63 3ithD1 TRP 406 HB2 0.35 -0.00 -0.01 -0.04 3.23 3.53 3ithD1 TRP 406 HB3 0.26 0.05 0.06 -0.04 3.23 3.55 3ithD1 TRP 406 HD1 0.30 0.02 -0.21 -0.04 7.22 7.28 3ithD1 TRP 406 HE1 0.23 0.38 -0.04 -0.04 10.20 10.74 3ithD1 TRP 406 HE3 0.40 -0.01 -0.09 -0.04 7.59 7.86 3ithD1 TRP 406 HZ2 0.61 0.08 -0.03 -0.04 7.44 8.06 3ithD1 TRP 406 HZ3 0.29 -0.01 -0.06 -0.04 7.13 7.31 3ithD1 TRP 406 HH2 0.44 0.02 -0.11 -0.04 7.19 7.49 3ithD1 GLN 407 H -0.73 0.06 0.17 -0.55 8.47 7.43 3ithD1 GLN 407 HA -0.14 0.18 0.81 -0.75 4.36 4.47 3ithD1 GLN 407 HB2 -0.27 -0.01 -0.01 -0.04 2.15 1.82 3ithD1 GLN 407 HB3 -0.24 -0.07 0.10 -0.04 2.02 1.78 3ithD1 GLN 407 HG2 -0.10 0.29 -0.03 -0.04 2.40 2.53 3ithD1 GLN 407 HG3 -0.06 -0.01 -0.60 -0.04 2.39 1.68 3ithD1 GLN 407 HE21 -0.08 -0.12 0.02 -0.04 6.97 6.75 3ithD1 GLN 407 HE22 -0.10 0.18 0.09 -0.04 7.69 7.82 3ithD1 ALA 408 H -1.11 0.08 0.06 -0.55 8.40 6.88 3ithD1 ALA 408 HA -0.59 0.20 0.83 -0.75 4.34 4.02 3ithD1 ALA 408 HB3 -1.55 0.02 0.02 -0.04 1.41 -0.15 3ithD1 THR 409 H -0.65 0.13 0.07 -0.55 8.28 7.29 3ithD1 THR 409 HA -0.05 0.18 0.37 -0.75 4.39 4.14 3ithD1 THR 409 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 3ithD1 THR 409 HG23 -0.09 0.01 -0.07 -0.04 1.22 1.03 3ithD1 TRP 410 H -0.81 0.02 -0.28 -0.55 7.97 6.35 3ithD1 TRP 410 HA 0.26 0.23 0.85 -0.75 4.62 5.21 3ithD1 TRP 410 HB2 0.33 0.03 -0.06 -0.04 3.23 3.49 3ithD1 TRP 410 HB3 0.28 0.02 -0.04 -0.04 3.23 3.45 3ithD1 TRP 410 HD1 0.35 0.03 -0.13 -0.04 7.22 7.43 3ithD1 TRP 410 HE1 0.29 0.05 -0.10 -0.04 10.20 10.40 3ithD1 TRP 410 HE3 0.55 0.05 -0.62 -0.04 7.59 7.53 3ithD1 TRP 410 HZ2 0.09 0.03 -0.12 -0.04 7.44 7.40 3ithD1 TRP 410 HZ3 0.25 0.03 -0.09 -0.04 7.13 7.29 3ithD1 TRP 410 HH2 -0.04 0.10 0.02 -0.04 7.19 7.22 3ithD1 ILE 411 H 0.52 0.23 0.04 -0.55 8.25 8.48 3ithD1 ILE 411 HA 0.77 0.18 0.61 -0.75 4.18 4.98 3ithD1 ILE 411 HB 0.03 -0.04 0.02 -0.04 1.89 1.85 3ithD1 ILE 411 HG12 0.51 0.19 -0.99 -0.04 1.49 1.15 3ithD1 ILE 411 HG13 0.31 -0.06 -0.23 -0.04 1.21 1.19 3ithD1 ILE 411 HG23 -0.38 0.03 -0.02 -0.04 0.93 0.51 3ithD1 ILE 411 HD13 0.52 -0.01 -0.21 -0.04 0.88 1.14 3ithD1 PRO 412 HA 0.06 0.09 0.62 -0.51 4.44 4.70 3ithD1 PRO 412 HB2 0.37 0.20 0.08 -0.04 2.28 2.89 3ithD1 PRO 412 HB3 0.23 0.00 0.10 -0.04 2.02 2.31 3ithD1 PRO 412 HG2 0.37 -0.01 -0.08 -0.04 2.03 2.27 3ithD1 PRO 412 HG3 0.47 0.07 -0.01 -0.04 2.03 2.51 3ithD1 PRO 412 HD2 0.78 0.08 0.10 -0.04 3.68 4.59 3ithD1 PRO 412 HD3 0.89 0.09 -0.07 -0.04 3.65 4.53 3ithD1 GLU 413 H -0.05 0.20 0.19 -0.55 8.60 8.39 3ithD1 GLU 413 HA -0.58 0.13 0.68 -0.75 4.29 3.77 3ithD1 GLU 413 HB2 -0.12 0.03 0.10 -0.04 2.09 2.05 3ithD1 GLU 413 HB3 -0.11 -0.02 0.05 -0.04 1.99 1.86 3ithD1 GLU 413 HG2 -0.13 0.00 -0.00 -0.04 2.34 2.17 3ithD1 GLU 413 HG3 -0.28 -0.03 0.11 -0.04 2.34 2.09 3ithD1 TRP 414 H -0.46 0.22 0.18 -0.55 7.97 7.36 3ithD1 TRP 414 HA -0.18 0.24 0.82 -0.75 4.62 4.75 3ithD1 TRP 414 HB2 -0.59 0.05 -0.01 -0.04 3.23 2.64 3ithD1 TRP 414 HB3 -0.30 0.05 -0.23 -0.04 3.23 2.71 3ithD1 TRP 414 HD1 -0.60 -0.01 -0.16 -0.04 7.22 6.40 3ithD1 TRP 414 HE1 -0.05 -0.03 -0.05 -0.04 10.20 10.03 3ithD1 TRP 414 HE3 -0.35 0.01 -0.24 -0.04 7.59 6.96 3ithD1 TRP 414 HZ2 -0.85 -0.02 -0.07 -0.04 7.44 6.45 3ithD1 TRP 414 HZ3 -0.72 -0.01 -0.08 -0.04 7.13 6.28 3ithD1 TRP 414 HH2 -2.82 -0.02 -0.08 -0.04 7.19 4.23 3ithD1 GLU 415 H -0.10 0.60 0.35 -0.55 8.60 8.90 3ithD1 GLU 415 HA -0.25 0.16 0.84 -0.75 4.29 4.29 3ithD1 GLU 415 HB2 -0.04 -0.05 0.17 -0.04 2.09 2.13 3ithD1 GLU 415 HB3 -0.05 0.04 0.03 -0.04 1.99 1.96 3ithD1 GLU 415 HG2 -0.06 0.12 0.02 -0.04 2.34 2.38 3ithD1 GLU 415 HG3 -0.05 -0.05 -0.19 -0.04 2.34 2.01 3ithD1 PHE 416 H 0.01 0.18 0.18 -0.55 8.34 8.16 3ithD1 PHE 416 HA -0.11 0.26 1.08 -0.75 4.62 5.10 3ithD1 PHE 416 HB2 -0.01 -0.07 0.18 -0.04 3.15 3.21 3ithD1 PHE 416 HB3 -0.05 0.22 0.13 -0.04 3.06 3.32 3ithD1 PHE 416 HD2 -0.15 0.04 -0.08 -0.04 7.28 7.05 3ithD1 PHE 416 HE2 -0.57 0.02 -0.12 -0.04 7.38 6.66 3ithD1 PHE 416 HZ -0.09 0.05 -0.12 -0.04 7.32 7.12 3ithD1 VAL 417 H 0.08 0.61 0.27 -0.55 8.24 8.65 3ithD1 VAL 417 HA 0.07 0.25 0.94 -0.75 4.13 4.64 3ithD1 VAL 417 HB 0.06 -0.08 -0.01 -0.04 2.12 2.05 3ithD1 VAL 417 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 3ithD1 VAL 417 HG23 0.06 0.06 -0.32 -0.04 0.95 0.70 3ithD1 ASN 418 H 0.06 0.20 0.08 -0.55 8.53 8.31 3ithD1 ASN 418 HA 0.05 0.10 0.77 -0.75 4.76 4.93 3ithD1 ASN 418 HB2 0.05 -0.02 0.14 -0.04 2.88 3.01 3ithD1 ASN 418 HB3 0.04 0.05 0.04 -0.04 2.79 2.88 3ithD1 ASN 418 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.95 3ithD1 ASN 418 HD22 0.05 -0.00 -0.05 -0.04 7.74 7.70 3ithD1 THR 419 H 0.05 0.10 0.02 -0.55 8.28 7.91 3ithD1 THR 419 HA 0.06 0.10 0.41 -0.75 4.39 4.20 3ithD1 THR 419 HB 0.05 -0.04 0.15 -0.04 4.32 4.44 3ithD1 THR 419 HG23 0.06 0.06 -0.02 -0.04 1.22 1.27 3ithD1 PRO 420 HA 0.02 0.17 0.58 -0.51 4.44 4.70 3ithD1 PRO 420 HB2 0.00 -0.05 0.12 -0.04 2.28 2.31 3ithD1 PRO 420 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 3ithD1 PRO 420 HG2 0.06 0.05 0.05 -0.04 2.03 2.16 3ithD1 PRO 420 HG3 0.05 0.14 0.06 -0.04 2.03 2.24 3ithD1 PRO 420 HD2 0.06 0.02 0.15 -0.04 3.68 3.87 3ithD1 PRO 420 HD3 0.06 0.22 0.27 -0.04 3.65 4.16 3ithD1 PRO 421 HA -0.05 0.11 0.78 -0.51 4.44 4.76 3ithD1 PRO 421 HB2 -0.08 0.03 0.21 -0.04 2.28 2.40 3ithD1 PRO 421 HB3 -0.04 0.05 0.11 -0.04 2.02 2.09 3ithD1 PRO 421 HG2 -0.07 0.07 -0.04 -0.04 2.03 1.95 3ithD1 PRO 421 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 3ithD1 PRO 421 HD2 -0.01 0.13 0.16 -0.04 3.68 3.92 3ithD1 PRO 421 HD3 -0.01 0.14 0.07 -0.04 3.65 3.81 3ithD1 LEU 422 H -0.05 0.17 -0.54 -0.55 8.37 7.40 3ithD1 LEU 422 HA -0.49 0.20 0.75 -0.75 4.35 4.05 3ithD1 LEU 422 HB2 -0.23 0.09 0.03 -0.04 1.64 1.49 3ithD1 LEU 422 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.49 3ithD1 LEU 422 HG 0.08 -0.07 -0.17 -0.04 1.64 1.44 3ithD1 LEU 422 HD13 0.48 0.02 -0.29 -0.04 0.93 1.09 3ithD1 LEU 422 HD23 0.14 0.01 -0.05 -0.04 0.89 0.95 3ithD1 VAL 423 H -0.01 0.17 -0.10 -0.55 8.24 7.75 3ithD1 VAL 423 HA 0.12 0.12 0.49 -0.75 4.13 4.10 3ithD1 VAL 423 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 3ithD1 VAL 423 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 3ithD1 VAL 423 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 3ithD1 LYS 424 H -0.08 0.05 -0.25 -0.55 8.42 7.59 3ithD1 LYS 424 HA -0.05 0.30 0.42 -0.75 4.32 4.24 3ithD1 LYS 424 HB2 -0.07 -0.06 0.03 -0.04 1.87 1.73 3ithD1 LYS 424 HB3 -0.12 0.09 -0.07 -0.04 1.79 1.65 3ithD1 LYS 424 HG2 -0.06 -0.05 -0.03 -0.04 1.46 1.27 3ithD1 LYS 424 HG3 -0.08 0.02 -0.08 -0.04 1.46 1.28 3ithD1 LYS 424 HD2 -0.08 0.26 0.09 -0.04 1.69 1.92 3ithD1 LYS 424 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.49 3ithD1 LYS 424 HE2 -0.08 -0.07 -0.02 -0.04 2.99 2.79 3ithD1 LYS 424 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 3ithD1 LEU 425 H -0.30 -0.07 -0.67 -0.55 8.37 6.78 3ithD1 LEU 425 HA -0.48 0.07 0.38 -0.75 4.35 3.57 3ithD1 LEU 425 HB2 -0.99 -0.15 0.18 -0.04 1.64 0.63 3ithD1 LEU 425 HB3 -2.60 0.04 0.05 -0.04 1.64 -0.91 3ithD1 LEU 425 HG -1.08 0.02 0.07 -0.04 1.64 0.60 3ithD1 LEU 425 HD13 -0.28 0.02 -0.07 -0.04 0.93 0.56 3ithD1 LEU 425 HD23 -0.81 0.00 -0.03 -0.04 0.89 0.01 3ithD1 TRP 426 H 0.00 0.20 -0.75 -0.55 7.97 6.87 3ithD1 TRP 426 HA 0.06 0.21 0.84 -0.75 4.62 4.97 3ithD1 TRP 426 HB2 0.01 0.04 -0.03 -0.04 3.23 3.21 3ithD1 TRP 426 HB3 0.06 -0.05 0.04 -0.04 3.23 3.24 3ithD1 TRP 426 HD1 -0.03 0.11 -0.13 -0.04 7.22 7.13 3ithD1 TRP 426 HE1 0.19 -0.08 -0.13 -0.04 10.20 10.13 3ithD1 TRP 426 HE3 0.16 0.04 0.01 -0.04 7.59 7.76 3ithD1 TRP 426 HZ2 0.33 -0.06 -0.08 -0.04 7.44 7.58 3ithD1 TRP 426 HZ3 0.19 0.09 -0.01 -0.04 7.13 7.36 3ithD1 TRP 426 HH2 0.19 -0.01 -0.05 -0.04 7.19 7.28 3ithD1 TYR 427 H 0.13 0.22 -0.29 -0.55 8.29 7.80 3ithD1 TYR 427 HA 0.07 0.10 -0.07 -0.75 4.56 3.91 3ithD1 TYR 427 HB2 0.12 0.46 0.37 -0.04 3.06 3.98 3ithD1 TYR 427 HB3 0.06 -0.08 -0.09 -0.04 2.98 2.83 3ithD1 TYR 427 HD2 0.04 0.02 -0.03 -0.04 7.15 7.14 3ithD1 TYR 427 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.78