============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 13 1.000 58.297 28.885 112.050 -99.200 -91.000 PHE 43 1.000 15.934 43.631 122.369 -99.200 -91.000 HIS 44 0.900 16.643 39.405 129.892 -99.200 -91.000 PHE 59 1.000 19.730 47.456 107.673 -99.200 -91.000 PHE 61 1.000 27.646 45.544 113.762 -99.200 -91.000 TYR 64 0.840 31.727 46.371 106.895 -99.200 -91.000 PHE 74 1.000 42.310 47.514 95.965 -99.200 -91.000 PHE 78 1.000 32.104 57.507 107.599 -99.200 -91.000 HIS 100 0.900 5.088 47.987 106.530 -99.200 -91.000 HIS 104 0.900 8.000 47.969 109.475 -99.200 -91.000 HIS 108 0.900 17.231 42.056 111.746 -99.200 -91.000 PHE 109 1.000 12.722 49.466 111.035 -99.200 -91.000 PHE 112 1.000 11.327 48.389 119.435 -99.200 -91.000 TYR 119 0.840 8.956 47.557 123.164 -99.200 -91.000 HIS 125 0.900 6.983 54.616 111.612 -99.200 -91.000 PHE 128 1.000 14.217 54.659 113.310 -99.200 -91.000 HIS 133 0.900 14.971 67.661 119.369 -99.200 -91.000 PHE 136 1.000 21.263 63.177 112.355 -99.200 -91.000 PHE 140 1.000 23.308 66.051 122.824 -99.200 -91.000 TYR 142 0.840 28.005 64.784 118.610 -99.200 -91.000 TYR 151 0.840 15.434 66.078 97.096 -99.200 -91.000 PHE 156 1.000 6.229 59.616 88.535 -99.200 -91.000 PHE 162 1.000 5.907 59.015 102.212 -99.200 -91.000 TYR 169 0.840 5.048 59.869 113.656 -99.200 -91.000 TYR 170 0.840 11.055 58.428 110.244 -99.200 -91.000 PHE 171 1.000 12.090 66.270 114.508 -99.200 -91.000 PHE 179 1.000 15.464 63.579 90.890 -99.200 -91.000 PHE 184 1.000 14.980 69.876 91.954 -99.200 -91.000 HIS 191 0.900 17.338 76.207 100.772 -99.200 -91.000 TYR 220 0.840 31.806 67.655 107.973 -99.200 -91.000 PHE 221 1.000 31.396 62.385 114.308 -99.200 -91.000 TRP 225 1.040 40.582 62.681 118.882 -99.200 -91.000 TRP6 225 1.020 39.355 60.673 118.648 -99.200 -91.000 PHE 229 1.000 45.119 60.724 119.232 -99.200 -91.000 HIS 235 0.900 55.158 59.164 115.045 -99.200 -91.000 HIS 237 0.900 54.683 54.116 113.387 -99.200 -91.000 PHE 239 1.000 47.459 51.447 107.979 -99.200 -91.000 PHE 258 1.000 43.631 56.986 125.568 -99.200 -91.000 TYR 275 0.840 35.334 61.381 118.165 -99.200 -91.000 HIS 287 0.900 45.136 39.274 118.411 -99.200 -91.000 TRP 307 1.040 34.990 42.498 120.768 -99.200 -91.000 TRP6 307 1.020 34.660 43.464 118.637 -99.200 -91.000 PHE 323 1.000 40.312 57.591 109.832 -99.200 -91.000 TYR 329 0.840 29.885 53.303 100.093 -99.200 -91.000 PHE 344 1.000 15.346 49.343 96.766 -99.200 -91.000 PHE 363 1.000 19.188 54.442 101.167 -99.200 -91.000 HIS 365 0.900 24.687 56.018 104.076 -99.200 -91.000 PHE 386 1.000 61.368 49.563 138.603 -99.200 -91.000 PHE 395 1.000 44.505 49.067 120.308 -99.200 -91.000 PHE 401 1.000 41.892 51.971 111.603 -99.200 -91.000 PHE 403 1.000 35.809 54.407 111.283 -99.200 -91.000 TYR 406 0.840 28.190 50.948 118.952 -99.200 -91.000 HIS 408 0.900 27.598 55.246 127.720 -99.200 -91.000 PHE 415 1.000 28.861 59.020 111.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jmoA1 GLY 54 HA2 -0.00 0.01 0.23 -0.51 4.01 3.73 1jmoA1 GLY 54 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.63 1jmoA1 GLU 55 H -0.01 0.16 0.06 -0.55 8.60 8.26 1jmoA1 GLU 55 HA -0.00 0.14 0.63 -0.75 4.29 4.30 1jmoA1 GLU 55 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 1jmoA1 GLU 55 HB3 -0.01 -0.01 0.20 -0.04 1.99 2.13 1jmoA1 GLU 55 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1jmoA1 GLU 55 HG3 -0.00 -0.03 -0.06 -0.04 2.34 2.20 1jmoA1 GLU 56 H -0.01 0.25 -0.68 -0.55 8.60 7.61 1jmoA1 GLU 56 HA -0.01 0.14 0.90 -0.75 4.29 4.57 1jmoA1 GLU 56 HB2 -0.01 0.03 -0.05 -0.04 2.09 2.02 1jmoA1 GLU 56 HB3 -0.01 0.06 -0.10 -0.04 1.99 1.90 1jmoA1 GLU 56 HG2 -0.01 -0.05 -0.36 -0.04 2.34 1.87 1jmoA1 GLU 56 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1jmoA1 ASP 57 H -0.01 0.14 0.12 -0.55 8.40 8.11 1jmoA1 ASP 57 HA -0.01 0.18 0.76 -0.75 4.63 4.81 1jmoA1 ASP 57 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 1jmoA1 ASP 57 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 1jmoA1 ASP 58 H -0.01 0.21 0.01 -0.55 8.40 8.07 1jmoA1 ASP 58 HA -0.02 0.17 0.79 -0.75 4.63 4.82 1jmoA1 ASP 58 HB2 -0.02 0.01 -0.03 -0.04 2.71 2.64 1jmoA1 ASP 58 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.80 1jmoA1 ASP 59 H -0.01 0.20 -0.14 -0.55 8.40 7.89 1jmoA1 ASP 59 HA -0.01 0.25 0.50 -0.75 4.63 4.61 1jmoA1 ASP 59 HB2 -0.02 0.01 0.03 -0.04 2.71 2.69 1jmoA1 ASP 59 HB3 -0.02 0.03 0.04 -0.04 2.70 2.71 1jmoA1 LEU 61 HA -0.03 -0.09 0.17 -0.75 4.35 3.65 1jmoA1 LEU 61 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 1jmoA1 LEU 61 HB3 -0.04 -0.05 -0.11 -0.04 1.64 1.40 1jmoA1 LEU 61 HG -0.02 0.12 0.07 -0.04 1.64 1.77 1jmoA1 LEU 61 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 1jmoA1 LEU 61 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 1jmoA1 ASP 62 H -0.02 0.17 0.07 -0.55 8.40 8.06 1jmoA1 ASP 62 HA 0.00 0.11 0.68 -0.75 4.63 4.67 1jmoA1 ASP 62 HB2 -0.01 0.12 0.16 -0.04 2.71 2.95 1jmoA1 ASP 62 HB3 -0.02 0.01 0.25 -0.04 2.70 2.89 1jmoA1 LEU 63 H 0.03 0.46 0.11 -0.55 8.37 8.42 1jmoA1 LEU 63 HA -0.01 0.06 0.30 -0.75 4.35 3.95 1jmoA1 LEU 63 HB2 0.11 -0.03 0.13 -0.04 1.64 1.81 1jmoA1 LEU 63 HB3 0.29 0.02 0.01 -0.04 1.64 1.92 1jmoA1 LEU 63 HG 0.05 0.22 0.09 -0.04 1.64 1.96 1jmoA1 LEU 63 HD13 0.10 0.01 0.03 -0.04 0.93 1.02 1jmoA1 LEU 63 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1jmoA1 GLU 64 H 0.06 0.11 -0.09 -0.55 8.60 8.14 1jmoA1 GLU 64 HA 0.11 0.10 0.36 -0.75 4.29 4.12 1jmoA1 GLU 64 HB2 0.04 -0.05 0.06 -0.04 2.09 2.10 1jmoA1 GLU 64 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 1jmoA1 GLU 64 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 1jmoA1 GLU 64 HG3 0.05 -0.06 0.06 -0.04 2.34 2.35 1jmoA1 LYS 65 H 0.02 0.06 -0.26 -0.55 8.42 7.69 1jmoA1 LYS 65 HA 0.01 0.08 0.40 -0.75 4.32 4.06 1jmoA1 LYS 65 HB2 0.00 -0.09 0.12 -0.04 1.87 1.85 1jmoA1 LYS 65 HB3 -0.02 0.09 0.05 -0.04 1.79 1.87 1jmoA1 LYS 65 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1jmoA1 LYS 65 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1jmoA1 LYS 65 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.56 1jmoA1 LYS 65 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1jmoA1 LYS 65 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1jmoA1 LYS 65 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1jmoA1 ILE 66 H -0.05 0.51 -0.08 -0.55 8.25 8.07 1jmoA1 ILE 66 HA -0.11 0.05 0.41 -0.75 4.18 3.77 1jmoA1 ILE 66 HB -0.32 0.03 0.10 -0.04 1.89 1.65 1jmoA1 ILE 66 HG12 -0.12 -0.01 -0.00 -0.04 1.49 1.31 1jmoA1 ILE 66 HG13 -0.09 0.08 0.03 -0.04 1.21 1.19 1jmoA1 ILE 66 HG23 -0.45 -0.01 -0.14 -0.04 0.93 0.29 1jmoA1 ILE 66 HD13 -0.12 -0.03 -0.16 -0.04 0.88 0.53 1jmoA1 PHE 67 H 0.01 0.73 -0.00 -0.55 8.34 8.52 1jmoA1 PHE 67 HA -0.00 0.07 0.57 -0.75 4.62 4.50 1jmoA1 PHE 67 HB2 -0.00 0.11 0.08 -0.04 3.15 3.29 1jmoA1 PHE 67 HB3 -0.00 -0.03 0.07 -0.04 3.06 3.05 1jmoA1 PHE 67 HD2 -0.00 0.01 0.01 -0.04 7.28 7.25 1jmoA1 PHE 67 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.30 1jmoA1 PHE 67 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 1jmoA1 SER 68 H 0.07 0.33 -0.46 -0.55 8.46 7.84 1jmoA1 SER 68 HA 0.07 0.03 0.44 -0.75 4.49 4.27 1jmoA1 SER 68 HB2 0.03 -0.07 0.10 -0.04 3.95 3.96 1jmoA1 SER 68 HB3 0.04 0.21 0.17 -0.04 3.93 4.31 1jmoA1 GLU 69 H 0.02 0.26 -0.45 -0.55 8.60 7.89 1jmoA1 GLU 69 HA 0.01 0.11 0.55 -0.75 4.29 4.21 1jmoA1 GLU 69 HB2 -0.02 0.15 0.08 -0.04 2.09 2.26 1jmoA1 GLU 69 HB3 -0.01 -0.08 0.11 -0.04 1.99 1.97 1jmoA1 GLU 69 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1jmoA1 GLU 69 HG3 -0.01 0.13 0.03 -0.04 2.34 2.45 1jmoA1 ASP 70 H 0.07 0.32 -0.57 -0.55 8.40 7.68 1jmoA1 ASP 70 HA 0.05 -0.04 0.41 -0.75 4.63 4.30 1jmoA1 ASP 70 HB2 0.10 0.38 0.14 -0.04 2.71 3.29 1jmoA1 ASP 70 HB3 0.06 -0.20 -0.01 -0.04 2.70 2.51 1jmoA1 ASP 71 H 0.03 0.04 0.17 -0.55 8.40 8.10 1jmoA1 ASP 71 HA 0.02 0.17 0.40 -0.75 4.63 4.47 1jmoA1 ASP 71 HB2 0.02 0.00 0.16 -0.04 2.71 2.84 1jmoA1 ASP 71 HB3 0.02 -0.06 0.09 -0.04 2.70 2.70 1jmoA1 ASP 72 H 0.02 0.01 -0.19 -0.55 8.40 7.69 1jmoA1 ASP 72 HA 0.01 0.16 0.42 -0.75 4.63 4.46 1jmoA1 ASP 72 HB2 0.01 0.02 0.06 -0.04 2.71 2.75 1jmoA1 ASP 72 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1jmoA1 ILE 74 HA 0.01 -0.04 0.34 -0.75 4.18 3.73 1jmoA1 ILE 74 HB 0.01 -0.04 0.03 -0.04 1.89 1.84 1jmoA1 ILE 74 HG12 0.01 0.18 0.11 -0.04 1.49 1.75 1jmoA1 ILE 74 HG13 0.01 -0.04 -0.21 -0.04 1.21 0.93 1jmoA1 ILE 74 HG23 0.01 0.00 0.09 -0.04 0.93 0.99 1jmoA1 ILE 74 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.82 1jmoA1 ASP 75 H 0.01 0.29 -1.40 -0.55 8.40 6.76 1jmoA1 ASP 75 HA 0.00 0.10 0.54 -0.75 4.63 4.52 1jmoA1 ASP 75 HB2 0.00 0.09 0.05 -0.04 2.71 2.81 1jmoA1 ASP 75 HB3 0.00 -0.07 0.14 -0.04 2.70 2.72 1jmoA1 ILE 76 H 0.01 0.12 -0.35 -0.55 8.25 7.47 1jmoA1 ILE 76 HA 0.00 0.00 0.42 -0.75 4.18 3.85 1jmoA1 ILE 76 HB 0.01 0.06 0.02 -0.04 1.89 1.94 1jmoA1 ILE 76 HG12 -0.00 -0.01 -0.00 -0.04 1.49 1.44 1jmoA1 ILE 76 HG13 0.00 -0.02 -0.07 -0.04 1.21 1.08 1jmoA1 ILE 76 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1jmoA1 ILE 76 HD13 0.00 -0.02 -0.30 -0.04 0.88 0.52 1jmoA1 VAL 77 H -0.00 0.13 0.16 -0.55 8.24 7.98 1jmoA1 VAL 77 HA 0.00 0.16 0.91 -0.75 4.13 4.45 1jmoA1 VAL 77 HB -0.00 -0.06 0.22 -0.04 2.12 2.24 1jmoA1 VAL 77 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 1jmoA1 VAL 77 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 1jmoA1 ASP 78 H 0.00 0.16 0.04 -0.55 8.40 8.05 1jmoA1 ASP 78 HA 0.00 0.13 0.56 -0.75 4.63 4.56 1jmoA1 ASP 78 HB2 0.00 0.02 -0.01 -0.04 2.71 2.69 1jmoA1 ASP 78 HB3 0.00 -0.07 0.14 -0.04 2.70 2.74 1jmoA1 SER 79 H 0.00 0.15 0.14 -0.55 8.46 8.20 1jmoA1 SER 79 HA 0.00 0.18 0.92 -0.75 4.49 4.83 1jmoA1 SER 79 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 1jmoA1 SER 79 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 1jmoA1 LEU 80 H 0.00 0.14 0.14 -0.55 8.37 8.10 1jmoA1 LEU 80 HA 0.00 0.12 0.61 -0.75 4.35 4.33 1jmoA1 LEU 80 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 1jmoA1 LEU 80 HB3 0.00 0.03 -0.06 -0.04 1.64 1.57 1jmoA1 LEU 80 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 1jmoA1 LEU 80 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1jmoA1 LEU 80 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1jmoA1 SER 81 H 0.00 0.17 0.09 -0.55 8.46 8.17 1jmoA1 SER 81 HA 0.00 0.08 0.67 -0.75 4.49 4.49 1jmoA1 SER 81 HB2 0.00 0.08 0.13 -0.04 3.95 4.12 1jmoA1 SER 81 HB3 0.00 -0.01 0.07 -0.04 3.93 3.96 1jmoA1 VAL 82 H 0.00 0.24 -0.03 -0.55 8.24 7.91 1jmoA1 VAL 82 HA 0.00 -0.01 0.18 -0.75 4.13 3.55 1jmoA1 VAL 82 HB 0.00 0.06 -0.16 -0.04 2.12 1.97 1jmoA1 VAL 82 HG13 0.00 -0.13 0.10 -0.04 0.97 0.90 1jmoA1 VAL 82 HG23 0.00 0.02 0.04 -0.04 0.95 0.96 1jmoA1 SER 83 H 0.00 0.06 0.09 -0.55 8.46 8.06 1jmoA1 SER 83 HA 0.00 0.07 0.49 -0.75 4.49 4.31 1jmoA1 SER 83 HB2 0.00 -0.05 0.21 -0.04 3.95 4.07 1jmoA1 SER 83 HB3 0.00 0.07 0.19 -0.04 3.93 4.15 1jmoA1 PRO 84 HA 0.00 0.25 0.89 -0.51 4.44 5.07 1jmoA1 PRO 84 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.19 1jmoA1 PRO 84 HB3 0.00 0.05 -0.15 -0.04 2.02 1.88 1jmoA1 PRO 84 HG2 0.00 0.08 -0.08 -0.04 2.03 1.99 1jmoA1 PRO 84 HG3 0.00 0.02 -0.03 -0.04 2.03 1.98 1jmoA1 PRO 84 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1jmoA1 PRO 84 HD3 0.00 0.06 0.13 -0.04 3.65 3.80 1jmoA1 THR 85 H 0.00 0.04 0.04 -0.55 8.28 7.81 1jmoA1 THR 85 HA 0.00 0.24 0.94 -0.75 4.39 4.82 1jmoA1 THR 85 HB 0.00 0.05 -0.09 -0.04 4.32 4.24 1jmoA1 THR 85 HG23 0.00 -0.16 0.07 -0.04 1.22 1.09 1jmoA1 ASP 86 H 0.00 0.05 0.09 -0.55 8.40 8.00 1jmoA1 ASP 86 HA 0.00 -0.03 0.43 -0.75 4.63 4.27 1jmoA1 ASP 86 HB2 0.00 0.49 0.25 -0.04 2.71 3.41 1jmoA1 ASP 86 HB3 0.00 -0.01 0.21 -0.04 2.70 2.85 1jmoA1 SER 87 H 0.00 0.30 0.24 -0.55 8.46 8.45 1jmoA1 SER 87 HA -0.00 0.10 0.43 -0.75 4.49 4.26 1jmoA1 SER 87 HB2 0.00 -0.09 -0.23 -0.04 3.95 3.59 1jmoA1 SER 87 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 1jmoA1 ASP 88 H -0.00 0.36 0.23 -0.55 8.40 8.44 1jmoA1 ASP 88 HA -0.00 0.09 0.35 -0.75 4.63 4.32 1jmoA1 ASP 88 HB2 -0.00 0.13 -0.44 -0.04 2.71 2.36 1jmoA1 ASP 88 HB3 -0.00 -0.04 -0.13 -0.04 2.70 2.49 1jmoA1 VAL 89 H -0.00 0.22 -0.00 -0.55 8.24 7.91 1jmoA1 VAL 89 HA -0.00 0.02 0.57 -0.75 4.13 3.97 1jmoA1 VAL 89 HB -0.00 0.05 -0.15 -0.04 2.12 1.98 1jmoA1 VAL 89 HG13 -0.00 0.01 0.06 -0.04 0.97 0.99 1jmoA1 VAL 89 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 1jmoA1 SER 90 H -0.00 0.07 0.08 -0.55 8.46 8.06 1jmoA1 SER 90 HA -0.00 0.01 0.35 -0.75 4.49 4.10 1jmoA1 SER 90 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 1jmoA1 SER 90 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 1jmoA1 ALA 91 H -0.00 0.01 0.07 -0.55 8.40 7.93 1jmoA1 ALA 91 HA -0.01 0.32 0.91 -0.75 4.34 4.81 1jmoA1 ALA 91 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1jmoA1 GLY 92 H -0.01 0.09 0.06 -0.55 8.43 8.03 1jmoA1 GLY 92 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 1jmoA1 GLY 92 HA3 -0.02 0.20 0.81 -0.51 4.01 4.50 1jmoA1 ASN 93 H -0.03 0.13 0.07 -0.55 8.53 8.16 1jmoA1 ASN 93 HA -0.03 0.21 0.68 -0.75 4.76 4.86 1jmoA1 ASN 93 HB2 -0.04 -0.01 0.17 -0.04 2.88 2.96 1jmoA1 ASN 93 HB3 -0.04 0.04 0.17 -0.04 2.79 2.92 1jmoA1 ASN 93 HD21 -0.01 0.04 0.02 -0.04 7.03 7.05 1jmoA1 ASN 93 HD22 -0.02 0.02 0.05 -0.04 7.74 7.76 1jmoA1 ILE 94 H -0.04 0.25 -0.68 -0.55 8.25 7.22 1jmoA1 ILE 94 HA -0.10 0.01 0.23 -0.75 4.18 3.57 1jmoA1 ILE 94 HB -0.05 0.00 -0.07 -0.04 1.89 1.74 1jmoA1 ILE 94 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.37 1jmoA1 ILE 94 HG13 -0.04 0.12 -0.05 -0.04 1.21 1.20 1jmoA1 ILE 94 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.73 1jmoA1 ILE 94 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1jmoA1 LEU 95 H -0.22 0.17 0.07 -0.55 8.37 7.84 1jmoA1 LEU 95 HA -0.16 0.25 1.07 -0.75 4.35 4.76 1jmoA1 LEU 95 HB2 -0.68 0.04 0.20 -0.04 1.64 1.16 1jmoA1 LEU 95 HB3 -0.92 -0.07 0.17 -0.04 1.64 0.78 1jmoA1 LEU 95 HG -0.28 0.02 -0.01 -0.04 1.64 1.33 1jmoA1 LEU 95 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 1jmoA1 LEU 95 HD23 -0.16 0.05 -0.24 -0.04 0.89 0.50 1jmoA1 GLN 96 H -0.06 0.38 -0.14 -0.55 8.47 8.10 1jmoA1 GLN 96 HA -0.13 0.14 0.64 -0.75 4.36 4.25 1jmoA1 GLN 96 HB2 0.23 0.04 0.14 -0.04 2.15 2.52 1jmoA1 GLN 96 HB3 0.10 0.02 0.04 -0.04 2.02 2.14 1jmoA1 GLN 96 HG2 0.02 0.01 -0.10 -0.04 2.40 2.29 1jmoA1 GLN 96 HG3 0.04 0.04 -0.05 -0.04 2.39 2.39 1jmoA1 GLN 96 HE21 -0.01 0.00 -0.09 -0.04 6.97 6.83 1jmoA1 GLN 96 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 1jmoA1 LEU 97 H -0.02 -0.03 -0.56 -0.55 8.37 7.21 1jmoA1 LEU 97 HA 0.09 0.17 0.48 -0.75 4.35 4.34 1jmoA1 LEU 97 HB2 0.18 -0.00 -0.06 -0.04 1.64 1.71 1jmoA1 LEU 97 HB3 0.11 0.06 -0.00 -0.04 1.64 1.77 1jmoA1 LEU 97 HG 0.01 -0.05 0.02 -0.04 1.64 1.58 1jmoA1 LEU 97 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 1jmoA1 LEU 97 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 1jmoA1 PHE 98 H 0.14 0.17 -0.41 -0.55 8.34 7.69 1jmoA1 PHE 98 HA -0.02 0.08 0.36 -0.75 4.62 4.29 1jmoA1 PHE 98 HB2 -0.18 0.11 0.09 -0.04 3.15 3.14 1jmoA1 PHE 98 HB3 -0.09 -0.01 -0.01 -0.04 3.06 2.91 1jmoA1 PHE 98 HD2 -0.02 -0.06 -0.13 -0.04 7.28 7.03 1jmoA1 PHE 98 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1jmoA1 PHE 98 HZ 0.10 0.03 -0.01 -0.04 7.32 7.39 1jmoA1 HIS 99 H -0.04 0.14 -0.45 -0.55 8.41 7.52 1jmoA1 HIS 99 HA 0.07 -0.04 0.36 -0.75 4.63 4.26 1jmoA1 HIS 99 HB2 0.04 0.13 0.06 -0.04 3.26 3.45 1jmoA1 HIS 99 HB3 0.03 -0.01 -0.03 -0.04 3.20 3.16 1jmoA1 HIS 99 HD2 0.02 0.22 0.16 -0.04 6.97 7.32 1jmoA1 HIS 99 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 1jmoA1 GLY 100 H 0.11 0.09 0.18 -0.55 8.43 8.26 1jmoA1 GLY 100 HA2 0.05 -0.05 0.32 -0.51 4.01 3.83 1jmoA1 GLY 100 HA3 0.06 0.09 0.44 -0.51 4.01 4.10 1jmoA1 LYS 101 H 0.04 0.65 -0.39 -0.55 8.42 8.17 1jmoA1 LYS 101 HA -0.01 0.06 0.71 -0.75 4.32 4.32 1jmoA1 LYS 101 HB2 -0.09 0.02 0.09 -0.04 1.87 1.85 1jmoA1 LYS 101 HB3 -0.10 -0.12 -0.08 -0.04 1.79 1.45 1jmoA1 LYS 101 HG2 0.05 0.15 -0.31 -0.04 1.46 1.31 1jmoA1 LYS 101 HG3 0.03 0.03 -0.05 -0.04 1.46 1.43 1jmoA1 LYS 101 HD2 -0.03 -0.09 -0.09 -0.04 1.69 1.45 1jmoA1 LYS 101 HD3 -0.01 -0.03 -0.13 -0.04 1.68 1.47 1jmoA1 LYS 101 HE2 -0.00 -0.08 -0.07 -0.04 2.99 2.80 1jmoA1 LYS 101 HE3 0.03 0.05 -0.12 -0.04 2.99 2.92 1jmoA1 SER 102 H -0.03 0.14 0.16 -0.55 8.46 8.19 1jmoA1 SER 102 HA 0.00 0.12 0.39 -0.75 4.49 4.25 1jmoA1 SER 102 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.03 1jmoA1 SER 102 HB3 -0.01 0.15 0.16 -0.04 3.93 4.19 1jmoA1 ARG 103 H 0.02 0.16 0.17 -0.55 8.46 8.25 1jmoA1 ARG 103 HA 0.04 0.15 0.39 -0.75 4.34 4.17 1jmoA1 ARG 103 HB2 0.07 0.04 0.16 -0.04 1.90 2.13 1jmoA1 ARG 103 HB3 0.00 -0.02 0.12 -0.04 1.80 1.86 1jmoA1 ARG 103 HG2 -0.02 -0.01 -0.09 -0.04 1.67 1.51 1jmoA1 ARG 103 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 1jmoA1 ARG 103 HD2 0.04 0.00 0.00 -0.04 3.22 3.22 1jmoA1 ARG 103 HD3 0.04 0.00 -0.01 -0.04 3.22 3.20 1jmoA1 ILE 104 H -0.05 0.10 -0.05 -0.55 8.25 7.71 1jmoA1 ILE 104 HA -0.18 0.09 0.42 -0.75 4.18 3.76 1jmoA1 ILE 104 HB -0.07 0.01 0.09 -0.04 1.89 1.87 1jmoA1 ILE 104 HG12 -0.07 0.02 -0.02 -0.04 1.49 1.39 1jmoA1 ILE 104 HG13 -0.10 0.07 -0.10 -0.04 1.21 1.04 1jmoA1 ILE 104 HG23 -0.05 0.02 -0.03 -0.04 0.93 0.83 1jmoA1 ILE 104 HD13 -0.20 -0.00 0.03 -0.04 0.88 0.67 1jmoA1 GLN 105 H -0.08 0.02 -0.40 -0.55 8.47 7.47 1jmoA1 GLN 105 HA -0.08 0.37 0.42 -0.75 4.36 4.32 1jmoA1 GLN 105 HB2 -0.09 0.04 0.00 -0.04 2.15 2.06 1jmoA1 GLN 105 HB3 -0.08 0.03 -0.06 -0.04 2.02 1.87 1jmoA1 GLN 105 HG2 -0.07 0.08 -0.30 -0.04 2.40 2.08 1jmoA1 GLN 105 HG3 -0.05 -0.14 0.02 -0.04 2.39 2.17 1jmoA1 GLN 105 HE21 -0.06 -0.02 0.02 -0.04 6.97 6.87 1jmoA1 GLN 105 HE22 -0.09 0.15 -0.09 -0.04 7.69 7.63 1jmoA1 ARG 106 H -0.17 0.46 -0.28 -0.55 8.46 7.92 1jmoA1 ARG 106 HA -0.60 0.03 0.36 -0.75 4.34 3.38 1jmoA1 ARG 106 HB2 -0.14 0.11 0.09 -0.04 1.90 1.92 1jmoA1 ARG 106 HB3 -1.17 -0.06 0.01 -0.04 1.80 0.54 1jmoA1 ARG 106 HG2 -0.85 -0.08 -0.01 -0.04 1.67 0.69 1jmoA1 ARG 106 HG3 -0.27 0.38 -0.11 -0.04 1.67 1.64 1jmoA1 ARG 106 HD2 -0.02 -0.08 -0.07 -0.04 3.22 3.02 1jmoA1 ARG 106 HD3 -0.35 -0.08 -0.02 -0.04 3.22 2.73 1jmoA1 LEU 107 H -0.14 0.35 -0.27 -0.55 8.37 7.76 1jmoA1 LEU 107 HA -0.12 0.05 0.47 -0.75 4.35 3.98 1jmoA1 LEU 107 HB2 -1.02 -0.00 0.07 -0.04 1.64 0.64 1jmoA1 LEU 107 HB3 -0.42 0.13 0.12 -0.04 1.64 1.43 1jmoA1 LEU 107 HG -0.41 -0.01 -0.25 -0.04 1.64 0.93 1jmoA1 LEU 107 HD13 -0.55 -0.01 0.01 -0.04 0.93 0.34 1jmoA1 LEU 107 HD23 -1.02 0.00 -0.05 -0.04 0.89 -0.22 1jmoA1 ASN 108 H -0.12 0.54 -0.15 -0.55 8.53 8.25 1jmoA1 ASN 108 HA -0.04 -0.03 0.47 -0.75 4.76 4.41 1jmoA1 ASN 108 HB2 -0.05 0.23 0.09 -0.04 2.88 3.11 1jmoA1 ASN 108 HB3 0.01 0.08 -0.06 -0.04 2.79 2.77 1jmoA1 ASN 108 HD21 -0.06 -0.12 -0.11 -0.04 7.03 6.70 1jmoA1 ASN 108 HD22 -0.05 0.48 -0.22 -0.04 7.74 7.90 1jmoA1 ILE 109 H -0.02 0.50 -0.28 -0.55 8.25 7.90 1jmoA1 ILE 109 HA 0.07 0.04 0.48 -0.75 4.18 4.01 1jmoA1 ILE 109 HB 0.10 0.13 0.13 -0.04 1.89 2.22 1jmoA1 ILE 109 HG12 0.05 -0.07 -0.00 -0.04 1.49 1.43 1jmoA1 ILE 109 HG13 -0.00 0.25 0.04 -0.04 1.21 1.45 1jmoA1 ILE 109 HG23 0.21 -0.04 -0.14 -0.04 0.93 0.91 1jmoA1 ILE 109 HD13 0.03 -0.04 -0.18 -0.04 0.88 0.65 1jmoA1 LEU 110 H 0.11 0.41 -0.23 -0.55 8.37 8.12 1jmoA1 LEU 110 HA 0.07 0.01 0.50 -0.75 4.35 4.18 1jmoA1 LEU 110 HB2 0.17 0.13 0.17 -0.04 1.64 2.07 1jmoA1 LEU 110 HB3 0.18 0.03 0.06 -0.04 1.64 1.86 1jmoA1 LEU 110 HG 0.45 0.05 0.05 -0.04 1.64 2.15 1jmoA1 LEU 110 HD13 0.43 0.03 -0.05 -0.04 0.93 1.30 1jmoA1 LEU 110 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1jmoA1 ASN 111 H 0.05 0.46 -0.13 -0.55 8.53 8.36 1jmoA1 ASN 111 HA 0.11 0.11 0.47 -0.75 4.76 4.69 1jmoA1 ASN 111 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 1jmoA1 ASN 111 HB3 0.10 -0.06 -0.01 -0.04 2.79 2.77 1jmoA1 ASN 111 HD21 -0.05 -0.04 -0.13 -0.04 7.03 6.77 1jmoA1 ASN 111 HD22 0.05 -0.05 -0.09 -0.04 7.74 7.61 1jmoA1 ALA 112 H -0.00 0.53 -0.34 -0.55 8.40 8.03 1jmoA1 ALA 112 HA -0.35 -0.02 0.43 -0.75 4.34 3.64 1jmoA1 ALA 112 HB3 -0.10 0.05 0.12 -0.04 1.41 1.44 1jmoA1 LYS 113 H 0.00 0.45 -0.14 -0.55 8.42 8.18 1jmoA1 LYS 113 HA 0.09 -0.03 0.42 -0.75 4.32 4.05 1jmoA1 LYS 113 HB2 -0.00 -0.03 0.18 -0.04 1.87 1.98 1jmoA1 LYS 113 HB3 -0.03 0.18 0.21 -0.04 1.79 2.11 1jmoA1 LYS 113 HG2 -0.09 0.05 -0.17 -0.04 1.46 1.21 1jmoA1 LYS 113 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 1jmoA1 LYS 113 HD2 -0.13 -0.04 0.04 -0.04 1.69 1.52 1jmoA1 LYS 113 HD3 -0.40 0.00 0.03 -0.04 1.68 1.27 1jmoA1 LYS 113 HE2 -0.24 -0.04 0.00 -0.04 2.99 2.67 1jmoA1 LYS 113 HE3 -0.74 0.03 -0.02 -0.04 2.99 2.23 1jmoA1 PHE 114 H 0.24 0.51 -0.26 -0.55 8.34 8.28 1jmoA1 PHE 114 HA 0.08 0.06 0.46 -0.75 4.62 4.47 1jmoA1 PHE 114 HB2 -0.03 0.08 0.08 -0.04 3.15 3.24 1jmoA1 PHE 114 HB3 -0.04 0.11 0.19 -0.04 3.06 3.28 1jmoA1 PHE 114 HD2 -0.14 0.17 -0.01 -0.04 7.28 7.26 1jmoA1 PHE 114 HE2 -0.11 -0.05 -0.13 -0.04 7.38 7.05 1jmoA1 PHE 114 HZ -0.10 -0.05 -0.12 -0.04 7.32 7.01 1jmoA1 ALA 115 H -0.13 0.52 -0.17 -0.55 8.40 8.08 1jmoA1 ALA 115 HA -0.52 -0.05 0.38 -0.75 4.34 3.40 1jmoA1 ALA 115 HB3 -0.37 0.02 0.09 -0.04 1.41 1.11 1jmoA1 PHE 116 H -0.43 0.64 -0.12 -0.55 8.34 7.89 1jmoA1 PHE 116 HA -0.06 -0.03 0.39 -0.75 4.62 4.17 1jmoA1 PHE 116 HB2 -0.04 0.08 0.09 -0.04 3.15 3.24 1jmoA1 PHE 116 HB3 -0.04 0.15 0.02 -0.04 3.06 3.15 1jmoA1 PHE 116 HD2 -0.09 -0.03 -0.14 -0.04 7.28 6.98 1jmoA1 PHE 116 HE2 -0.04 -0.06 -0.27 -0.04 7.38 6.96 1jmoA1 PHE 116 HZ 0.10 -0.03 -0.15 -0.04 7.32 7.20 1jmoA1 ASN 117 H -0.03 0.41 -0.24 -0.55 8.53 8.13 1jmoA1 ASN 117 HA 0.02 0.07 0.45 -0.75 4.76 4.53 1jmoA1 ASN 117 HB2 -0.09 0.12 0.17 -0.04 2.88 3.03 1jmoA1 ASN 117 HB3 -0.02 -0.05 0.04 -0.04 2.79 2.72 1jmoA1 ASN 117 HD21 0.23 -0.10 -0.01 -0.04 7.03 7.11 1jmoA1 ASN 117 HD22 0.23 0.01 0.03 -0.04 7.74 7.96 1jmoA1 LEU 118 H -0.40 0.59 -0.14 -0.55 8.37 7.86 1jmoA1 LEU 118 HA -0.25 0.01 0.40 -0.75 4.35 3.76 1jmoA1 LEU 118 HB2 -0.96 0.07 0.07 -0.04 1.64 0.78 1jmoA1 LEU 118 HB3 -0.52 0.14 0.15 -0.04 1.64 1.37 1jmoA1 LEU 118 HG -0.37 -0.04 -0.07 -0.04 1.64 1.13 1jmoA1 LEU 118 HD13 -0.27 -0.02 -0.24 -0.04 0.93 0.35 1jmoA1 LEU 118 HD23 -0.22 -0.02 -0.05 -0.04 0.89 0.55 1jmoA1 TYR 119 H -0.03 0.67 -0.12 -0.55 8.29 8.26 1jmoA1 TYR 119 HA -0.16 -0.07 0.33 -0.75 4.56 3.91 1jmoA1 TYR 119 HB2 -0.06 -0.02 0.04 -0.04 3.06 2.98 1jmoA1 TYR 119 HB3 0.01 0.21 0.13 -0.04 2.98 3.29 1jmoA1 TYR 119 HD2 -0.05 0.05 -0.18 -0.04 7.15 6.93 1jmoA1 TYR 119 HE2 -0.04 -0.03 -0.15 -0.04 6.85 6.59 1jmoA1 ARG 120 H 0.07 0.58 -0.26 -0.55 8.46 8.30 1jmoA1 ARG 120 HA -0.03 -0.02 0.29 -0.75 4.34 3.83 1jmoA1 ARG 120 HB2 0.03 0.16 0.23 -0.04 1.90 2.28 1jmoA1 ARG 120 HB3 -0.03 0.01 -0.00 -0.04 1.80 1.73 1jmoA1 ARG 120 HG2 0.00 -0.06 0.01 -0.04 1.67 1.58 1jmoA1 ARG 120 HG3 0.01 -0.09 0.00 -0.04 1.67 1.55 1jmoA1 ARG 120 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 1jmoA1 ARG 120 HD3 0.10 0.06 0.03 -0.04 3.22 3.37 1jmoA1 VAL 121 H -0.12 0.38 -0.31 -0.55 8.24 7.64 1jmoA1 VAL 121 HA -0.11 0.05 0.49 -0.75 4.13 3.81 1jmoA1 VAL 121 HB -0.15 0.05 0.13 -0.04 2.12 2.12 1jmoA1 VAL 121 HG13 -0.11 -0.00 -0.10 -0.04 0.97 0.72 1jmoA1 VAL 121 HG23 -0.08 0.04 -0.03 -0.04 0.95 0.84 1jmoA1 LEU 122 H -0.24 0.77 0.02 -0.55 8.37 8.37 1jmoA1 LEU 122 HA -0.25 -0.04 0.37 -0.75 4.35 3.68 1jmoA1 LEU 122 HB2 -0.31 -0.04 0.05 -0.04 1.64 1.30 1jmoA1 LEU 122 HB3 -0.37 0.06 0.11 -0.04 1.64 1.40 1jmoA1 LEU 122 HG -0.46 0.03 -0.27 -0.04 1.64 0.89 1jmoA1 LEU 122 HD13 -0.50 -0.02 -0.00 -0.04 0.93 0.36 1jmoA1 LEU 122 HD23 -0.59 -0.02 -0.11 -0.04 0.89 0.14 1jmoA1 LYS 123 H -0.46 0.79 -0.13 -0.55 8.42 8.07 1jmoA1 LYS 123 HA -0.32 -0.01 0.30 -0.75 4.32 3.54 1jmoA1 LYS 123 HB2 -0.29 -0.05 -0.02 -0.04 1.87 1.47 1jmoA1 LYS 123 HB3 -0.86 0.01 0.01 -0.04 1.79 0.91 1jmoA1 LYS 123 HG2 -0.29 0.18 0.03 -0.04 1.46 1.33 1jmoA1 LYS 123 HG3 -0.19 0.04 -0.23 -0.04 1.46 1.04 1jmoA1 LYS 123 HD2 -0.09 -0.06 -0.12 -0.04 1.69 1.37 1jmoA1 LYS 123 HD3 -0.05 -0.04 -0.10 -0.04 1.68 1.45 1jmoA1 LYS 123 HE2 -0.04 0.06 -0.04 -0.04 2.99 2.93 1jmoA1 LYS 123 HE3 -0.07 -0.00 -0.08 -0.04 2.99 2.80 1jmoA1 ASP 124 H -0.18 0.36 -0.43 -0.55 8.40 7.60 1jmoA1 ASP 124 HA -0.11 0.07 0.54 -0.75 4.63 4.38 1jmoA1 ASP 124 HB2 -0.10 0.16 0.11 -0.04 2.71 2.83 1jmoA1 ASP 124 HB3 -0.07 -0.09 0.18 -0.04 2.70 2.68 1jmoA1 GLN 125 H -0.16 0.43 -0.67 -0.55 8.47 7.52 1jmoA1 GLN 125 HA -0.09 0.13 0.91 -0.75 4.36 4.56 1jmoA1 GLN 125 HB2 -0.15 0.20 0.11 -0.04 2.15 2.27 1jmoA1 GLN 125 HB3 -0.09 -0.13 0.18 -0.04 2.02 1.94 1jmoA1 GLN 125 HG2 -0.08 -0.02 -0.03 -0.04 2.40 2.23 1jmoA1 GLN 125 HG3 -0.12 0.14 -0.21 -0.04 2.39 2.16 1jmoA1 GLN 125 HE21 -0.09 -0.17 -0.08 -0.04 6.97 6.59 1jmoA1 GLN 125 HE22 -0.07 0.03 -0.02 -0.04 7.69 7.59 1jmoA1 VAL 126 H -0.13 0.47 -0.07 -0.55 8.24 7.95 1jmoA1 VAL 126 HA -0.10 0.09 0.76 -0.75 4.13 4.13 1jmoA1 VAL 126 HB -0.10 -0.12 0.16 -0.04 2.12 2.03 1jmoA1 VAL 126 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 1jmoA1 VAL 126 HG23 -0.14 0.06 -0.12 -0.04 0.95 0.71 1jmoA1 ASN 127 H -0.28 0.08 0.16 -0.55 8.53 7.93 1jmoA1 ASN 127 HA -0.26 0.17 0.65 -0.75 4.76 4.57 1jmoA1 ASN 127 HB2 -1.40 -0.03 0.08 -0.04 2.88 1.49 1jmoA1 ASN 127 HB3 -1.32 -0.05 0.11 -0.04 2.79 1.49 1jmoA1 ASN 127 HD21 -0.07 0.04 0.02 -0.04 7.03 6.99 1jmoA1 ASN 127 HD22 -0.39 -0.01 0.05 -0.04 7.74 7.35 1jmoA1 THR 128 H -0.14 0.15 0.19 -0.55 8.28 7.92 1jmoA1 THR 128 HA -0.07 0.17 0.38 -0.75 4.39 4.11 1jmoA1 THR 128 HB 0.03 0.03 0.12 -0.04 4.32 4.46 1jmoA1 THR 128 HG23 -0.01 0.01 0.09 -0.04 1.22 1.26 1jmoA1 PHE 129 H -0.46 -0.07 -0.42 -0.55 8.34 6.83 1jmoA1 PHE 129 HA 0.03 0.27 0.74 -0.75 4.62 4.90 1jmoA1 PHE 129 HB2 0.02 0.02 0.10 -0.04 3.15 3.26 1jmoA1 PHE 129 HB3 0.02 -0.01 0.01 -0.04 3.06 3.04 1jmoA1 PHE 129 HD2 0.01 0.00 -0.12 -0.04 7.28 7.13 1jmoA1 PHE 129 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1jmoA1 PHE 129 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1jmoA1 ASP 130 H -0.27 0.54 -0.32 -0.55 8.40 7.80 1jmoA1 ASP 130 HA 0.02 0.05 0.76 -0.75 4.63 4.71 1jmoA1 ASP 130 HB2 -0.16 0.17 0.13 -0.04 2.71 2.81 1jmoA1 ASP 130 HB3 -0.03 0.17 0.08 -0.04 2.70 2.88 1jmoA1 ASN 131 H 0.03 0.03 0.18 -0.55 8.53 8.22 1jmoA1 ASN 131 HA 0.00 0.10 0.64 -0.75 4.76 4.75 1jmoA1 ASN 131 HB2 0.03 -0.07 0.06 -0.04 2.88 2.86 1jmoA1 ASN 131 HB3 0.02 0.10 0.14 -0.04 2.79 3.00 1jmoA1 ASN 131 HD21 -0.06 0.48 0.04 -0.04 7.03 7.45 1jmoA1 ASN 131 HD22 -0.01 -0.22 -0.20 -0.04 7.74 7.28 1jmoA1 ILE 132 H 0.11 0.59 0.39 -0.55 8.25 8.79 1jmoA1 ILE 132 HA 0.25 0.16 0.82 -0.75 4.18 4.65 1jmoA1 ILE 132 HB 0.18 -0.08 0.05 -0.04 1.89 2.01 1jmoA1 ILE 132 HG12 0.01 0.03 -0.13 -0.04 1.49 1.36 1jmoA1 ILE 132 HG13 0.03 0.10 -0.62 -0.04 1.21 0.68 1jmoA1 ILE 132 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.76 1jmoA1 ILE 132 HD13 -0.18 0.00 -0.12 -0.04 0.88 0.54 1jmoA1 PHE 133 H 0.46 0.25 0.10 -0.55 8.34 8.59 1jmoA1 PHE 133 HA 0.12 0.24 0.89 -0.75 4.62 5.12 1jmoA1 PHE 133 HB2 0.19 0.02 -0.23 -0.04 3.15 3.09 1jmoA1 PHE 133 HB3 0.13 -0.03 -0.03 -0.04 3.06 3.10 1jmoA1 PHE 133 HD2 0.14 0.06 -0.21 -0.04 7.28 7.22 1jmoA1 PHE 133 HE2 0.10 -0.05 -0.33 -0.04 7.38 7.05 1jmoA1 PHE 133 HZ -0.77 0.00 -0.24 -0.04 7.32 6.27 1jmoA1 ILE 134 H -0.24 0.71 0.35 -0.55 8.25 8.52 1jmoA1 ILE 134 HA 0.13 0.13 0.70 -0.75 4.18 4.39 1jmoA1 ILE 134 HB -0.01 -0.06 -0.03 -0.04 1.89 1.74 1jmoA1 ILE 134 HG12 0.01 0.08 -0.05 -0.04 1.49 1.50 1jmoA1 ILE 134 HG13 -0.07 -0.05 -0.16 -0.04 1.21 0.88 1jmoA1 ILE 134 HG23 0.09 -0.01 -0.24 -0.04 0.93 0.73 1jmoA1 ILE 134 HD13 -0.05 0.00 -0.13 -0.04 0.88 0.66 1jmoA1 ALA 135 H 0.81 0.16 -0.01 -0.55 8.40 8.82 1jmoA1 ALA 135 HA -0.08 0.36 1.04 -0.75 4.34 4.92 1jmoA1 ALA 135 HB3 0.17 0.00 0.08 -0.04 1.41 1.62 1jmoA1 PRO 136 HA -0.06 -0.02 0.34 -0.51 4.44 4.19 1jmoA1 PRO 136 HB2 -0.15 0.25 -0.03 -0.04 2.28 2.30 1jmoA1 PRO 136 HB3 -0.13 0.01 0.00 -0.04 2.02 1.86 1jmoA1 PRO 136 HG2 -0.19 0.05 -0.20 -0.04 2.03 1.65 1jmoA1 PRO 136 HG3 -0.15 0.01 -0.10 -0.04 2.03 1.75 1jmoA1 PRO 136 HD2 -0.19 0.25 -0.31 -0.04 3.68 3.38 1jmoA1 PRO 136 HD3 -0.11 0.26 -0.41 -0.04 3.65 3.35 1jmoA1 VAL 137 H -0.11 0.40 -0.12 -0.55 8.24 7.86 1jmoA1 VAL 137 HA 0.09 0.01 0.37 -0.75 4.13 3.85 1jmoA1 VAL 137 HB -0.06 0.06 -0.06 -0.04 2.12 2.02 1jmoA1 VAL 137 HG13 -0.07 0.05 -0.03 -0.04 0.97 0.88 1jmoA1 VAL 137 HG23 0.14 -0.00 -0.14 -0.04 0.95 0.91 1jmoA1 GLY 138 H 0.09 0.28 -0.24 -0.55 8.43 8.02 1jmoA1 GLY 138 HA2 0.15 0.06 0.35 -0.51 4.01 4.06 1jmoA1 GLY 138 HA3 0.21 0.08 0.25 -0.51 4.01 4.05 1jmoA1 ILE 139 H 0.07 0.31 -0.19 -0.55 8.25 7.89 1jmoA1 ILE 139 HA 0.29 0.03 0.36 -0.75 4.18 4.09 1jmoA1 ILE 139 HB 0.08 0.12 0.10 -0.04 1.89 2.15 1jmoA1 ILE 139 HG12 -0.54 -0.02 -0.06 -0.04 1.49 0.83 1jmoA1 ILE 139 HG13 -0.40 0.08 -0.08 -0.04 1.21 0.77 1jmoA1 ILE 139 HG23 0.12 -0.01 -0.16 -0.04 0.93 0.84 1jmoA1 ILE 139 HD13 -0.45 -0.01 -0.11 -0.04 0.88 0.27 1jmoA1 SER 140 H 0.12 0.64 -0.05 -0.55 8.46 8.62 1jmoA1 SER 140 HA -0.08 0.01 0.41 -0.75 4.49 4.08 1jmoA1 SER 140 HB2 0.21 0.08 0.12 -0.04 3.95 4.32 1jmoA1 SER 140 HB3 0.34 -0.05 -0.01 -0.04 3.93 4.17 1jmoA1 THR 141 H 0.01 0.65 -0.14 -0.55 8.28 8.25 1jmoA1 THR 141 HA -1.06 -0.00 0.42 -0.75 4.39 2.99 1jmoA1 THR 141 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 1jmoA1 THR 141 HG23 0.15 0.12 0.04 -0.04 1.22 1.48 1jmoA1 ALA 142 H -0.02 0.55 -0.22 -0.55 8.40 8.16 1jmoA1 ALA 142 HA -0.20 0.04 0.34 -0.75 4.34 3.76 1jmoA1 ALA 142 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 1jmoA1 MET 143 H -0.02 0.49 -0.27 -0.55 8.47 8.13 1jmoA1 MET 143 HA -0.03 -0.00 0.42 -0.75 4.52 4.15 1jmoA1 MET 143 HB2 -0.06 0.13 0.07 -0.04 2.15 2.24 1jmoA1 MET 143 HB3 -0.04 -0.09 -0.04 -0.04 2.03 1.83 1jmoA1 MET 143 HG2 0.12 0.28 0.01 -0.04 2.63 2.99 1jmoA1 MET 143 HG3 -0.08 -0.02 -0.06 -0.04 2.56 2.36 1jmoA1 MET 143 HE3 0.06 -0.01 -0.08 -0.04 2.10 2.03 1jmoA1 GLY 144 H -0.12 0.54 -0.21 -0.55 8.43 8.10 1jmoA1 GLY 144 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.80 1jmoA1 GLY 144 HA3 -0.22 0.07 0.27 -0.51 4.01 3.62 1jmoA1 MET 145 H -0.62 0.74 -0.16 -0.55 8.47 7.88 1jmoA1 MET 145 HA -0.88 -0.00 0.28 -0.75 4.52 3.17 1jmoA1 MET 145 HB2 -1.68 0.05 0.03 -0.04 2.15 0.52 1jmoA1 MET 145 HB3 -0.54 0.09 0.11 -0.04 2.03 1.66 1jmoA1 MET 145 HG2 -0.28 -0.05 -0.39 -0.04 2.63 1.88 1jmoA1 MET 145 HG3 -0.45 -0.07 -0.06 -0.04 2.56 1.94 1jmoA1 MET 145 HE3 -0.17 -0.03 -0.14 -0.04 2.10 1.72 1jmoA1 ILE 146 H -0.17 0.66 -0.16 -0.55 8.25 8.03 1jmoA1 ILE 146 HA 0.12 -0.00 0.32 -0.75 4.18 3.87 1jmoA1 ILE 146 HB -0.10 0.27 0.10 -0.04 1.89 2.12 1jmoA1 ILE 146 HG12 -0.03 -0.01 -0.05 -0.04 1.49 1.36 1jmoA1 ILE 146 HG13 -0.11 -0.03 -0.09 -0.04 1.21 0.94 1jmoA1 ILE 146 HG23 -0.06 0.02 -0.17 -0.04 0.93 0.69 1jmoA1 ILE 146 HD13 -0.10 -0.02 -0.06 -0.04 0.88 0.65 1jmoA1 SER 147 H 0.03 0.55 -0.46 -0.55 8.46 8.03 1jmoA1 SER 147 HA 0.06 -0.07 0.30 -0.75 4.49 4.03 1jmoA1 SER 147 HB2 0.04 -0.13 0.08 -0.04 3.95 3.90 1jmoA1 SER 147 HB3 0.11 0.09 0.08 -0.04 3.93 4.17 1jmoA1 LEU 148 H 0.12 0.50 -0.57 -0.55 8.37 7.87 1jmoA1 LEU 148 HA 0.05 -0.02 0.38 -0.75 4.35 4.01 1jmoA1 LEU 148 HB2 0.23 0.23 0.07 -0.04 1.64 2.13 1jmoA1 LEU 148 HB3 0.12 -0.10 -0.02 -0.04 1.64 1.59 1jmoA1 LEU 148 HG -0.12 0.12 0.02 -0.04 1.64 1.62 1jmoA1 LEU 148 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1jmoA1 LEU 148 HD23 -0.64 -0.04 -0.02 -0.04 0.89 0.16 1jmoA1 GLY 149 H 0.08 0.48 -0.37 -0.55 8.43 8.07 1jmoA1 GLY 149 HA2 -0.10 0.16 0.73 -0.51 4.01 4.29 1jmoA1 GLY 149 HA3 -0.61 -0.02 0.11 -0.51 4.01 2.98 1jmoA1 LEU 150 H 0.06 0.49 -0.26 -0.55 8.37 8.11 1jmoA1 LEU 150 HA -0.06 0.15 0.96 -0.75 4.35 4.64 1jmoA1 LEU 150 HB2 0.12 0.04 0.04 -0.04 1.64 1.81 1jmoA1 LEU 150 HB3 0.02 -0.10 -0.08 -0.04 1.64 1.44 1jmoA1 LEU 150 HG -0.05 0.21 -0.17 -0.04 1.64 1.59 1jmoA1 LEU 150 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1jmoA1 LEU 150 HD23 -0.13 -0.00 -0.15 -0.04 0.89 0.58 1jmoA1 LYS 151 H -0.02 0.45 0.26 -0.55 8.42 8.55 1jmoA1 LYS 151 HA -0.09 0.24 0.89 -0.75 4.32 4.60 1jmoA1 LYS 151 HB2 -0.04 -0.04 -0.04 -0.04 1.87 1.70 1jmoA1 LYS 151 HB3 -0.07 0.01 0.07 -0.04 1.79 1.76 1jmoA1 LYS 151 HG2 -0.06 0.23 -0.53 -0.04 1.46 1.06 1jmoA1 LYS 151 HG3 -0.06 -0.12 -0.34 -0.04 1.46 0.90 1jmoA1 LYS 151 HD2 -0.05 0.01 -0.23 -0.04 1.69 1.38 1jmoA1 LYS 151 HD3 -0.05 -0.03 -0.10 -0.04 1.68 1.47 1jmoA1 LYS 151 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 1jmoA1 LYS 151 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.81 1jmoA1 GLY 152 H -0.07 0.21 0.16 -0.55 8.43 8.18 1jmoA1 GLY 152 HA2 -0.02 0.13 0.37 -0.51 4.01 3.97 1jmoA1 GLY 152 HA3 -0.01 0.07 0.54 -0.51 4.01 4.10 1jmoA1 GLU 153 H 0.00 0.22 0.25 -0.55 8.60 8.53 1jmoA1 GLU 153 HA 0.03 0.10 0.50 -0.75 4.29 4.16 1jmoA1 GLU 153 HB2 0.01 0.03 0.21 -0.04 2.09 2.29 1jmoA1 GLU 153 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 1jmoA1 GLU 153 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 1jmoA1 GLU 153 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 1jmoA1 THR 154 H 0.01 0.21 -0.01 -0.55 8.28 7.94 1jmoA1 THR 154 HA -0.01 -0.04 0.40 -0.75 4.39 3.98 1jmoA1 THR 154 HB -0.01 0.23 0.17 -0.04 4.32 4.66 1jmoA1 THR 154 HG23 -0.07 0.01 -0.19 -0.04 1.22 0.92 1jmoA1 HIS 155 H 0.10 0.20 -0.65 -0.55 8.41 7.51 1jmoA1 HIS 155 HA -0.00 0.08 0.31 -0.75 4.63 4.27 1jmoA1 HIS 155 HB2 -0.05 -0.02 -0.57 -0.04 3.26 2.58 1jmoA1 HIS 155 HB3 -0.06 0.11 -0.16 -0.04 3.20 3.05 1jmoA1 HIS 155 HD2 -0.04 0.33 0.09 -0.04 6.97 7.31 1jmoA1 HIS 155 HE1 -0.85 -0.06 -0.08 -0.04 7.75 6.72 1jmoA1 GLU 156 H 0.10 0.33 -0.19 -0.55 8.60 8.30 1jmoA1 GLU 156 HA 0.11 0.01 0.38 -0.75 4.29 4.04 1jmoA1 GLU 156 HB2 0.05 0.00 0.18 -0.04 2.09 2.28 1jmoA1 GLU 156 HB3 0.06 0.00 -0.02 -0.04 1.99 1.99 1jmoA1 GLU 156 HG2 0.06 0.12 -0.05 -0.04 2.34 2.43 1jmoA1 GLU 156 HG3 0.05 -0.00 -0.02 -0.04 2.34 2.32 1jmoA1 GLN 157 H 0.02 0.64 -0.06 -0.55 8.47 8.53 1jmoA1 GLN 157 HA 0.01 0.05 0.40 -0.75 4.36 4.07 1jmoA1 GLN 157 HB2 0.00 0.00 0.16 -0.04 2.15 2.28 1jmoA1 GLN 157 HB3 0.01 0.10 0.06 -0.04 2.02 2.16 1jmoA1 GLN 157 HG2 0.02 0.02 0.11 -0.04 2.40 2.50 1jmoA1 GLN 157 HG3 0.01 0.25 0.13 -0.04 2.39 2.75 1jmoA1 GLN 157 HE21 0.02 -0.06 0.10 -0.04 6.97 7.00 1jmoA1 GLN 157 HE22 0.02 0.06 0.08 -0.04 7.69 7.80 1jmoA1 VAL 158 H -0.01 0.34 -0.25 -0.55 8.24 7.76 1jmoA1 VAL 158 HA -0.06 0.02 0.30 -0.75 4.13 3.64 1jmoA1 VAL 158 HB -0.03 0.16 0.13 -0.04 2.12 2.34 1jmoA1 VAL 158 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 1jmoA1 VAL 158 HG23 -0.04 0.01 0.00 -0.04 0.95 0.88 1jmoA1 HIS 159 H 0.11 0.56 -0.06 -0.55 8.41 8.47 1jmoA1 HIS 159 HA 0.10 0.02 0.38 -0.75 4.63 4.38 1jmoA1 HIS 159 HB2 0.01 0.12 0.08 -0.04 3.26 3.43 1jmoA1 HIS 159 HB3 0.13 -0.12 -0.06 -0.04 3.20 3.10 1jmoA1 HIS 159 HD2 -0.30 0.03 -0.04 -0.04 6.97 6.61 1jmoA1 HIS 159 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 1jmoA1 SER 160 H 0.04 0.60 -0.35 -0.55 8.46 8.20 1jmoA1 SER 160 HA 0.04 -0.08 0.53 -0.75 4.49 4.23 1jmoA1 SER 160 HB2 0.04 0.00 0.09 -0.04 3.95 4.05 1jmoA1 SER 160 HB3 -0.00 0.13 0.25 -0.04 3.93 4.26 1jmoA1 ILE 161 H -0.09 0.71 0.14 -0.55 8.25 8.46 1jmoA1 ILE 161 HA -0.23 0.07 0.42 -0.75 4.18 3.69 1jmoA1 ILE 161 HB -0.08 0.01 0.04 -0.04 1.89 1.82 1jmoA1 ILE 161 HG12 -0.03 0.07 0.05 -0.04 1.49 1.53 1jmoA1 ILE 161 HG13 -0.04 -0.07 0.08 -0.04 1.21 1.14 1jmoA1 ILE 161 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1jmoA1 ILE 161 HD13 0.01 -0.01 -0.35 -0.04 0.88 0.49 1jmoA1 LEU 162 H -0.41 0.52 -0.23 -0.55 8.37 7.70 1jmoA1 LEU 162 HA -0.97 0.10 0.53 -0.75 4.35 3.25 1jmoA1 LEU 162 HB2 -0.99 0.20 0.07 -0.04 1.64 0.88 1jmoA1 LEU 162 HB3 -2.01 -0.07 -0.00 -0.04 1.64 -0.49 1jmoA1 LEU 162 HG -0.58 -0.06 -0.08 -0.04 1.64 0.89 1jmoA1 LEU 162 HD13 -1.34 0.00 -0.01 -0.04 0.93 -0.46 1jmoA1 LEU 162 HD23 -0.47 0.02 -0.08 -0.04 0.89 0.32 1jmoA1 HIS 163 H -0.39 0.35 -0.65 -0.55 8.41 7.18 1jmoA1 HIS 163 HA -0.02 0.06 0.35 -0.75 4.63 4.28 1jmoA1 HIS 163 HB2 -0.05 0.33 0.07 -0.04 3.26 3.57 1jmoA1 HIS 163 HB3 0.05 -0.16 0.21 -0.04 3.20 3.25 1jmoA1 HIS 163 HD2 0.11 -0.01 -0.13 -0.04 6.97 6.89 1jmoA1 HIS 163 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.68 1jmoA1 PHE 164 H -0.26 0.29 -0.13 -0.55 8.34 7.68 1jmoA1 PHE 164 HA 0.01 0.08 0.43 -0.75 4.62 4.38 1jmoA1 PHE 164 HB2 -0.37 -0.01 0.12 -0.04 3.15 2.85 1jmoA1 PHE 164 HB3 -0.25 -0.06 0.02 -0.04 3.06 2.72 1jmoA1 PHE 164 HD2 -0.52 -0.03 -0.11 -0.04 7.28 6.58 1jmoA1 PHE 164 HE2 -0.06 0.01 -0.19 -0.04 7.38 7.10 1jmoA1 PHE 164 HZ -0.04 0.17 -0.01 -0.04 7.32 7.39 1jmoA1 LYS 165 H 0.18 0.60 -0.06 -0.55 8.42 8.58 1jmoA1 LYS 165 HA 0.23 0.03 0.36 -0.75 4.32 4.18 1jmoA1 LYS 165 HB2 0.13 0.07 0.02 -0.04 1.87 2.05 1jmoA1 LYS 165 HB3 0.12 0.03 -0.12 -0.04 1.79 1.79 1jmoA1 LYS 165 HG2 0.17 -0.01 -0.05 -0.04 1.46 1.53 1jmoA1 LYS 165 HG3 0.22 -0.05 -0.24 -0.04 1.46 1.34 1jmoA1 LYS 165 HD2 0.10 -0.02 -0.05 -0.04 1.69 1.67 1jmoA1 LYS 165 HD3 0.09 0.02 -0.07 -0.04 1.68 1.68 1jmoA1 LYS 165 HE2 0.09 0.02 -0.08 -0.04 2.99 2.97 1jmoA1 LYS 165 HE3 0.08 -0.01 -0.05 -0.04 2.99 2.97 1jmoA1 ASP 166 H 0.19 0.16 -0.31 -0.55 8.40 7.89 1jmoA1 ASP 166 HA 0.10 0.05 0.35 -0.75 4.63 4.37 1jmoA1 ASP 166 HB2 0.17 0.21 0.09 -0.04 2.71 3.13 1jmoA1 ASP 166 HB3 0.06 -0.01 0.00 -0.04 2.70 2.70 1jmoA1 PHE 167 H 0.34 0.32 -0.35 -0.55 8.34 8.11 1jmoA1 PHE 167 HA 0.25 0.06 0.42 -0.75 4.62 4.60 1jmoA1 PHE 167 HB2 0.11 0.06 0.08 -0.04 3.15 3.36 1jmoA1 PHE 167 HB3 0.10 0.09 0.13 -0.04 3.06 3.34 1jmoA1 PHE 167 HD2 -0.07 0.03 -0.26 -0.04 7.28 6.94 1jmoA1 PHE 167 HE2 -0.41 -0.00 -0.09 -0.04 7.38 6.83 1jmoA1 PHE 167 HZ -0.83 -0.03 -0.08 -0.04 7.32 6.34 1jmoA1 VAL 168 H 0.30 0.48 -0.12 -0.55 8.24 8.36 1jmoA1 VAL 168 HA 0.14 -0.06 0.19 -0.75 4.13 3.64 1jmoA1 VAL 168 HB 0.17 0.10 0.04 -0.04 2.12 2.39 1jmoA1 VAL 168 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.87 1jmoA1 VAL 168 HG23 0.25 0.05 -0.13 -0.04 0.95 1.08 1jmoA1 ASN 169 H 0.10 0.34 -0.45 -0.55 8.53 7.97 1jmoA1 ASN 169 HA 0.03 0.06 0.41 -0.75 4.76 4.50 1jmoA1 ASN 169 HB2 0.06 0.09 0.10 -0.04 2.88 3.09 1jmoA1 ASN 169 HB3 0.01 -0.04 -0.08 -0.04 2.79 2.64 1jmoA1 ASN 169 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 1jmoA1 ASN 169 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1jmoA1 ALA 170 H 0.04 0.33 -0.35 -0.55 8.40 7.88 1jmoA1 ALA 170 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 1jmoA1 ALA 170 HB3 0.25 0.01 0.12 -0.04 1.41 1.74 1jmoA1 SER 171 H -0.16 0.33 -0.21 -0.55 8.46 7.87 1jmoA1 SER 171 HA -0.24 0.19 0.87 -0.75 4.49 4.55 1jmoA1 SER 171 HB2 -0.69 0.08 -0.15 -0.04 3.95 3.16 1jmoA1 SER 171 HB3 -2.10 0.00 -0.07 -0.04 3.93 1.72 1jmoA1 SER 172 H -0.18 0.13 0.16 -0.55 8.46 8.03 1jmoA1 SER 172 HA -0.06 0.18 0.49 -0.75 4.49 4.34 1jmoA1 SER 172 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1jmoA1 SER 172 HB3 -0.07 0.03 0.14 -0.04 3.93 3.99 1jmoA1 LYS 173 H -0.22 0.03 -0.16 -0.55 8.42 7.52 1jmoA1 LYS 173 HA -0.00 0.16 0.58 -0.75 4.32 4.31 1jmoA1 LYS 173 HB2 0.03 0.00 0.16 -0.04 1.87 2.02 1jmoA1 LYS 173 HB3 -0.04 -0.00 0.05 -0.04 1.79 1.76 1jmoA1 LYS 173 HG2 -0.28 -0.08 -0.00 -0.04 1.46 1.06 1jmoA1 LYS 173 HG3 -0.13 0.03 -0.18 -0.04 1.46 1.14 1jmoA1 LYS 173 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 1jmoA1 LYS 173 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1jmoA1 LYS 173 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.86 1jmoA1 LYS 173 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1jmoA1 TYR 174 H -0.02 0.45 -0.70 -0.55 8.29 7.47 1jmoA1 TYR 174 HA 0.01 0.06 0.93 -0.75 4.56 4.81 1jmoA1 TYR 174 HB2 -0.16 0.41 0.18 -0.04 3.06 3.45 1jmoA1 TYR 174 HB3 -0.16 -0.09 -0.04 -0.04 2.98 2.65 1jmoA1 TYR 174 HD2 -0.36 0.25 -0.18 -0.04 7.15 6.82 1jmoA1 TYR 174 HE2 -0.21 0.00 -0.08 -0.04 6.85 6.53 1jmoA1 GLU 175 H 0.16 0.13 0.21 -0.55 8.60 8.56 1jmoA1 GLU 175 HA 0.11 0.29 0.81 -0.75 4.29 4.75 1jmoA1 GLU 175 HB2 0.08 0.11 -0.16 -0.04 2.09 2.08 1jmoA1 GLU 175 HB3 0.08 -0.22 0.01 -0.04 1.99 1.82 1jmoA1 GLU 175 HG2 0.05 0.01 0.03 -0.04 2.34 2.39 1jmoA1 GLU 175 HG3 0.07 -0.14 0.16 -0.04 2.34 2.38 1jmoA1 ILE 176 H 0.10 0.25 0.15 -0.55 8.25 8.20 1jmoA1 ILE 176 HA 0.08 0.09 0.38 -0.75 4.18 3.98 1jmoA1 ILE 176 HB 0.10 0.00 0.10 -0.04 1.89 2.05 1jmoA1 ILE 176 HG12 0.24 0.02 0.03 -0.04 1.49 1.74 1jmoA1 ILE 176 HG13 0.12 -0.01 0.11 -0.04 1.21 1.38 1jmoA1 ILE 176 HG23 0.23 0.02 -0.09 -0.04 0.93 1.06 1jmoA1 ILE 176 HD13 0.06 0.02 -0.00 -0.04 0.88 0.92 1jmoA1 THR 177 H 0.06 0.09 -0.29 -0.55 8.28 7.59 1jmoA1 THR 177 HA 0.09 0.10 0.38 -0.75 4.39 4.21 1jmoA1 THR 177 HB 0.06 0.00 -0.01 -0.04 4.32 4.33 1jmoA1 THR 177 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 1jmoA1 THR 178 H 0.05 0.37 -0.27 -0.55 8.28 7.88 1jmoA1 THR 178 HA 0.02 0.06 0.42 -0.75 4.39 4.13 1jmoA1 THR 178 HB 0.15 0.10 0.09 -0.04 4.32 4.62 1jmoA1 THR 178 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1jmoA1 ILE 179 H -0.13 0.30 -0.20 -0.55 8.25 7.67 1jmoA1 ILE 179 HA -0.55 0.03 0.38 -0.75 4.18 3.28 1jmoA1 ILE 179 HB -0.51 0.23 0.20 -0.04 1.89 1.77 1jmoA1 ILE 179 HG12 -0.54 -0.01 0.01 -0.04 1.49 0.92 1jmoA1 ILE 179 HG13 -0.09 -0.01 0.01 -0.04 1.21 1.08 1jmoA1 ILE 179 HG23 -0.73 0.00 -0.15 -0.04 0.93 0.01 1jmoA1 ILE 179 HD13 -0.21 0.02 0.03 -0.04 0.88 0.67 1jmoA1 HIS 180 H -0.39 0.32 -0.09 -0.55 8.41 7.70 1jmoA1 HIS 180 HA -0.02 0.06 0.37 -0.75 4.63 4.29 1jmoA1 HIS 180 HB2 -0.39 0.05 0.11 -0.04 3.26 2.98 1jmoA1 HIS 180 HB3 -0.53 0.02 0.02 -0.04 3.20 2.67 1jmoA1 HIS 180 HD2 -0.13 -0.09 -0.11 -0.04 6.97 6.59 1jmoA1 HIS 180 HE1 0.07 0.21 -0.07 -0.04 7.75 7.92 1jmoA1 ASN 181 H 0.02 0.53 -0.18 -0.55 8.53 8.36 1jmoA1 ASN 181 HA 0.18 0.05 0.44 -0.75 4.76 4.68 1jmoA1 ASN 181 HB2 0.02 0.04 0.21 -0.04 2.88 3.11 1jmoA1 ASN 181 HB3 0.04 -0.05 0.02 -0.04 2.79 2.76 1jmoA1 ASN 181 HD21 0.11 -0.07 -0.07 -0.04 7.03 6.95 1jmoA1 ASN 181 HD22 0.06 -0.09 -0.18 -0.04 7.74 7.50 1jmoA1 LEU 182 H -0.14 0.74 -0.07 -0.55 8.37 8.36 1jmoA1 LEU 182 HA -0.10 -0.04 0.47 -0.75 4.35 3.93 1jmoA1 LEU 182 HB2 -0.47 0.14 0.19 -0.04 1.64 1.46 1jmoA1 LEU 182 HB3 -0.37 -0.09 0.01 -0.04 1.64 1.16 1jmoA1 LEU 182 HG -0.16 0.15 0.07 -0.04 1.64 1.66 1jmoA1 LEU 182 HD13 -0.40 -0.03 -0.13 -0.04 0.93 0.32 1jmoA1 LEU 182 HD23 -0.10 -0.04 -0.03 -0.04 0.89 0.68 1jmoA1 PHE 183 H -0.12 0.63 -0.08 -0.55 8.34 8.21 1jmoA1 PHE 183 HA -0.04 -0.06 0.44 -0.75 4.62 4.21 1jmoA1 PHE 183 HB2 -0.26 0.10 0.15 -0.04 3.15 3.10 1jmoA1 PHE 183 HB3 -0.20 0.04 -0.00 -0.04 3.06 2.86 1jmoA1 PHE 183 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.10 1jmoA1 PHE 183 HE2 -0.24 -0.03 -0.09 -0.04 7.38 6.98 1jmoA1 PHE 183 HZ 0.20 -0.01 -0.17 -0.04 7.32 7.29 1jmoA1 ARG 184 H 0.03 0.41 -0.24 -0.55 8.46 8.10 1jmoA1 ARG 184 HA 0.07 0.21 0.49 -0.75 4.34 4.35 1jmoA1 ARG 184 HB2 -0.05 0.04 0.28 -0.04 1.90 2.13 1jmoA1 ARG 184 HB3 0.03 0.07 0.27 -0.04 1.80 2.12 1jmoA1 ARG 184 HG2 0.09 -0.10 -0.17 -0.04 1.67 1.44 1jmoA1 ARG 184 HG3 -0.35 0.08 0.07 -0.04 1.67 1.43 1jmoA1 ARG 184 HD2 -0.43 0.12 0.05 -0.04 3.22 2.91 1jmoA1 ARG 184 HD3 -0.14 -0.08 0.05 -0.04 3.22 3.01 1jmoA1 LYS 185 H 0.06 0.46 -0.05 -0.55 8.42 8.34 1jmoA1 LYS 185 HA 0.15 0.03 0.42 -0.75 4.32 4.16 1jmoA1 LYS 185 HB2 0.02 0.11 0.23 -0.04 1.87 2.19 1jmoA1 LYS 185 HB3 0.04 -0.06 -0.02 -0.04 1.79 1.71 1jmoA1 LYS 185 HG2 0.03 -0.07 0.02 -0.04 1.46 1.41 1jmoA1 LYS 185 HG3 0.06 -0.01 0.06 -0.04 1.46 1.53 1jmoA1 LYS 185 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 1jmoA1 LYS 185 HD3 0.02 0.01 0.00 -0.04 1.68 1.66 1jmoA1 LYS 185 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1jmoA1 LYS 185 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1jmoA1 LEU 186 H 0.06 0.74 -0.01 -0.55 8.37 8.61 1jmoA1 LEU 186 HA 0.04 -0.06 0.36 -0.75 4.35 3.94 1jmoA1 LEU 186 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 1jmoA1 LEU 186 HB3 0.14 0.09 0.12 -0.04 1.64 1.95 1jmoA1 LEU 186 HG 0.07 0.01 -0.22 -0.04 1.64 1.45 1jmoA1 LEU 186 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.81 1jmoA1 LEU 186 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 1jmoA1 THR 187 H 0.23 0.72 -0.19 -0.55 8.28 8.49 1jmoA1 THR 187 HA 0.31 -0.07 0.35 -0.75 4.39 4.22 1jmoA1 THR 187 HB 0.45 0.15 0.09 -0.04 4.32 4.97 1jmoA1 THR 187 HG23 0.38 0.02 -0.14 -0.04 1.22 1.44 1jmoA1 HIS 188 H 0.26 0.51 -0.22 -0.55 8.41 8.42 1jmoA1 HIS 188 HA -0.31 0.02 0.40 -0.75 4.63 3.99 1jmoA1 HIS 188 HB2 -0.04 0.06 0.12 -0.04 3.26 3.35 1jmoA1 HIS 188 HB3 0.05 0.08 0.18 -0.04 3.20 3.46 1jmoA1 HIS 188 HD2 0.03 -0.05 -0.13 -0.04 6.97 6.77 1jmoA1 HIS 188 HE1 -0.08 0.00 0.05 -0.04 7.75 7.68 1jmoA1 ARG 189 H 0.11 0.53 -0.07 -0.55 8.46 8.48 1jmoA1 ARG 189 HA 0.07 -0.01 0.29 -0.75 4.34 3.94 1jmoA1 ARG 189 HB2 0.10 -0.01 0.08 -0.04 1.90 2.03 1jmoA1 ARG 189 HB3 0.02 0.08 0.12 -0.04 1.80 1.98 1jmoA1 ARG 189 HG2 -0.12 0.03 -0.24 -0.04 1.67 1.30 1jmoA1 ARG 189 HG3 0.16 -0.03 -0.00 -0.04 1.67 1.76 1jmoA1 ARG 189 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1jmoA1 ARG 189 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.03 1jmoA1 LEU 190 H -0.08 0.54 -0.16 -0.55 8.37 8.12 1jmoA1 LEU 190 HA -0.12 0.03 0.54 -0.75 4.35 4.05 1jmoA1 LEU 190 HB2 -0.66 0.06 0.09 -0.04 1.64 1.09 1jmoA1 LEU 190 HB3 -0.80 -0.05 -0.04 -0.04 1.64 0.71 1jmoA1 LEU 190 HG -0.14 0.15 0.01 -0.04 1.64 1.63 1jmoA1 LEU 190 HD13 -0.19 -0.03 -0.11 -0.04 0.93 0.56 1jmoA1 LEU 190 HD23 -0.17 -0.03 -0.07 -0.04 0.89 0.57 1jmoA1 PHE 191 H -0.07 0.54 0.09 -0.55 8.34 8.35 1jmoA1 PHE 191 HA 0.05 0.25 1.04 -0.75 4.62 5.21 1jmoA1 PHE 191 HB2 -0.00 0.10 0.08 -0.04 3.15 3.29 1jmoA1 PHE 191 HB3 0.03 -0.03 0.15 -0.04 3.06 3.17 1jmoA1 PHE 191 HD2 0.10 0.15 -0.02 -0.04 7.28 7.47 1jmoA1 PHE 191 HE2 0.12 -0.04 -0.15 -0.04 7.38 7.27 1jmoA1 PHE 191 HZ 0.04 -0.10 -0.13 -0.04 7.32 7.09 1jmoA1 ARG 192 H -0.14 0.55 0.06 -0.55 8.46 8.39 1jmoA1 ARG 192 HA -0.10 0.17 0.98 -0.75 4.34 4.64 1jmoA1 ARG 192 HB2 -0.61 0.05 0.24 -0.04 1.90 1.55 1jmoA1 ARG 192 HB3 -0.24 -0.10 0.24 -0.04 1.80 1.66 1jmoA1 ARG 192 HG2 -0.15 0.01 -0.02 -0.04 1.67 1.46 1jmoA1 ARG 192 HG3 -0.16 -0.00 -0.18 -0.04 1.67 1.29 1jmoA1 ARG 192 HD2 -0.92 0.02 -0.02 -0.04 3.22 2.26 1jmoA1 ARG 192 HD3 -1.20 -0.03 -0.05 -0.04 3.22 1.89 1jmoA1 ARG 193 H -0.09 0.37 -0.30 -0.55 8.46 7.88 1jmoA1 ARG 193 HA -0.21 0.03 0.60 -0.75 4.34 4.00 1jmoA1 ARG 193 HB2 -0.03 0.20 -0.07 -0.04 1.90 1.96 1jmoA1 ARG 193 HB3 -0.54 -0.07 -0.07 -0.04 1.80 1.08 1jmoA1 ARG 193 HG2 -0.23 -0.09 0.05 -0.04 1.67 1.36 1jmoA1 ARG 193 HG3 -0.27 0.30 0.05 -0.04 1.67 1.71 1jmoA1 ARG 193 HD2 0.10 -0.05 -0.09 -0.04 3.22 3.14 1jmoA1 ARG 193 HD3 -0.25 0.04 -0.29 -0.04 3.22 2.67 1jmoA1 ASN 194 H -0.31 0.16 0.12 -0.55 8.53 7.95 1jmoA1 ASN 194 HA -0.19 0.25 1.12 -0.75 4.76 5.18 1jmoA1 ASN 194 HB2 -0.13 0.06 -0.00 -0.04 2.88 2.77 1jmoA1 ASN 194 HB3 -0.17 -0.02 0.17 -0.04 2.79 2.73 1jmoA1 ASN 194 HD21 -0.08 -0.00 -0.04 -0.04 7.03 6.86 1jmoA1 ASN 194 HD22 -0.08 0.04 -0.00 -0.04 7.74 7.66 1jmoA1 PHE 195 H -0.16 0.24 0.18 -0.55 8.34 8.05 1jmoA1 PHE 195 HA -0.07 0.22 0.93 -0.75 4.62 4.95 1jmoA1 PHE 195 HB2 -0.04 0.04 0.12 -0.04 3.15 3.23 1jmoA1 PHE 195 HB3 0.07 -0.07 0.22 -0.04 3.06 3.24 1jmoA1 PHE 195 HD2 -0.07 0.01 -0.03 -0.04 7.28 7.15 1jmoA1 PHE 195 HE2 -0.03 0.27 0.02 -0.04 7.38 7.59 1jmoA1 PHE 195 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.20 1jmoA1 GLY 196 H -0.18 0.09 0.01 -0.55 8.43 7.81 1jmoA1 GLY 196 HA2 -0.01 0.02 0.24 -0.51 4.01 3.74 1jmoA1 GLY 196 HA3 0.09 0.17 0.85 -0.51 4.01 4.61 1jmoA1 TYR 197 H -0.50 0.04 0.16 -0.55 8.29 7.44 1jmoA1 TYR 197 HA -0.12 0.22 0.97 -0.75 4.56 4.87 1jmoA1 TYR 197 HB2 -0.18 0.04 0.01 -0.04 3.06 2.89 1jmoA1 TYR 197 HB3 -0.09 0.01 0.01 -0.04 2.98 2.87 1jmoA1 TYR 197 HD2 0.19 0.13 -0.28 -0.04 7.15 7.16 1jmoA1 TYR 197 HE2 0.07 0.14 -0.01 -0.04 6.85 7.01 1jmoA1 THR 198 H -0.11 0.66 0.29 -0.55 8.28 8.57 1jmoA1 THR 198 HA 0.04 0.14 0.85 -0.75 4.39 4.67 1jmoA1 THR 198 HB -0.01 -0.00 0.24 -0.04 4.32 4.50 1jmoA1 THR 198 HG23 0.18 0.01 -0.15 -0.04 1.22 1.22 1jmoA1 LEU 199 H 0.19 0.27 0.11 -0.55 8.37 8.39 1jmoA1 LEU 199 HA 0.50 0.30 1.03 -0.75 4.35 5.42 1jmoA1 LEU 199 HB2 0.65 -0.09 -0.10 -0.04 1.64 2.06 1jmoA1 LEU 199 HB3 0.35 0.14 0.24 -0.04 1.64 2.33 1jmoA1 LEU 199 HG 0.59 -0.09 -0.04 -0.04 1.64 2.06 1jmoA1 LEU 199 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1jmoA1 LEU 199 HD23 0.66 0.03 -0.14 -0.04 0.89 1.41 1jmoA1 ARG 200 H 0.38 0.47 0.23 -0.55 8.46 8.98 1jmoA1 ARG 200 HA 0.19 0.20 0.92 -0.75 4.34 4.90 1jmoA1 ARG 200 HB2 0.16 -0.02 0.08 -0.04 1.90 2.08 1jmoA1 ARG 200 HB3 0.12 -0.06 -0.03 -0.04 1.80 1.79 1jmoA1 ARG 200 HG2 -0.02 0.09 0.05 -0.04 1.67 1.75 1jmoA1 ARG 200 HG3 0.04 0.01 0.10 -0.04 1.67 1.77 1jmoA1 ARG 200 HD2 0.10 0.12 -0.02 -0.04 3.22 3.38 1jmoA1 ARG 200 HD3 0.04 -0.07 -0.08 -0.04 3.22 3.08 1jmoA1 SER 201 H 0.06 0.30 0.26 -0.55 8.46 8.52 1jmoA1 SER 201 HA 0.05 0.23 0.85 -0.75 4.49 4.87 1jmoA1 SER 201 HB2 0.05 -0.00 -0.13 -0.04 3.95 3.82 1jmoA1 SER 201 HB3 -0.64 0.01 -0.11 -0.04 3.93 3.15 1jmoA1 VAL 202 H -0.01 0.69 0.41 -0.55 8.24 8.78 1jmoA1 VAL 202 HA -0.03 0.17 0.82 -0.75 4.13 4.34 1jmoA1 VAL 202 HB 0.04 -0.07 0.10 -0.04 2.12 2.14 1jmoA1 VAL 202 HG13 0.09 -0.00 -0.08 -0.04 0.97 0.94 1jmoA1 VAL 202 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 1jmoA1 ASN 203 H -0.01 0.18 0.03 -0.55 8.53 8.18 1jmoA1 ASN 203 HA 0.03 0.32 0.93 -0.75 4.76 5.28 1jmoA1 ASN 203 HB2 -0.07 -0.02 -0.22 -0.04 2.88 2.53 1jmoA1 ASN 203 HB3 -0.02 0.04 0.18 -0.04 2.79 2.94 1jmoA1 ASN 203 HD21 0.05 0.21 0.11 -0.04 7.03 7.36 1jmoA1 ASN 203 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1jmoA1 ASP 204 H 0.07 0.34 0.22 -0.55 8.40 8.49 1jmoA1 ASP 204 HA -0.05 0.21 1.10 -0.75 4.63 5.14 1jmoA1 ASP 204 HB2 0.09 -0.06 0.05 -0.04 2.71 2.75 1jmoA1 ASP 204 HB3 -0.18 0.22 0.24 -0.04 2.70 2.94 1jmoA1 LEU 205 H -0.11 0.52 0.43 -0.55 8.37 8.67 1jmoA1 LEU 205 HA 0.04 0.21 0.96 -0.75 4.35 4.81 1jmoA1 LEU 205 HB2 -0.02 -0.06 0.19 -0.04 1.64 1.71 1jmoA1 LEU 205 HB3 0.04 0.01 -0.05 -0.04 1.64 1.61 1jmoA1 LEU 205 HG 0.14 -0.00 -0.07 -0.04 1.64 1.66 1jmoA1 LEU 205 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 1jmoA1 LEU 205 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 1jmoA1 TYR 206 H 0.23 0.54 0.27 -0.55 8.29 8.78 1jmoA1 TYR 206 HA 0.10 0.25 0.80 -0.75 4.56 4.96 1jmoA1 TYR 206 HB2 0.33 0.01 0.01 -0.04 3.06 3.38 1jmoA1 TYR 206 HB3 0.32 -0.07 -0.16 -0.04 2.98 3.03 1jmoA1 TYR 206 HD2 0.14 -0.00 -0.32 -0.04 7.15 6.93 1jmoA1 TYR 206 HE2 0.12 -0.00 -0.14 -0.04 6.85 6.79 1jmoA1 ILE 207 H 0.06 0.90 0.17 -0.55 8.25 8.83 1jmoA1 ILE 207 HA 0.15 0.19 1.09 -0.75 4.18 4.86 1jmoA1 ILE 207 HB 0.06 0.01 0.02 -0.04 1.89 1.94 1jmoA1 ILE 207 HG12 0.03 0.00 -0.14 -0.04 1.49 1.35 1jmoA1 ILE 207 HG13 0.07 -0.19 -0.54 -0.04 1.21 0.50 1jmoA1 ILE 207 HG23 0.05 0.06 -0.06 -0.04 0.93 0.94 1jmoA1 ILE 207 HD13 0.09 0.00 -0.15 -0.04 0.88 0.79 1jmoA1 GLN 208 H 0.22 0.59 0.17 -0.55 8.47 8.90 1jmoA1 GLN 208 HA 0.01 0.01 0.37 -0.75 4.36 3.99 1jmoA1 GLN 208 HB2 0.31 0.17 0.24 -0.04 2.15 2.83 1jmoA1 GLN 208 HB3 0.48 -0.02 0.22 -0.04 2.02 2.66 1jmoA1 GLN 208 HG2 0.28 0.12 0.05 -0.04 2.40 2.81 1jmoA1 GLN 208 HG3 0.21 -0.20 0.00 -0.04 2.39 2.36 1jmoA1 GLN 208 HE21 -0.04 -0.15 0.16 -0.04 6.97 6.90 1jmoA1 GLN 208 HE22 0.02 -0.00 0.09 -0.04 7.69 7.76 1jmoA1 LYS 209 H -0.07 0.62 0.45 -0.55 8.42 8.87 1jmoA1 LYS 209 HA 0.00 0.10 0.38 -0.75 4.32 4.04 1jmoA1 LYS 209 HB2 -0.05 -0.00 0.06 -0.04 1.87 1.84 1jmoA1 LYS 209 HB3 -0.10 0.03 0.13 -0.04 1.79 1.81 1jmoA1 LYS 209 HG2 -0.07 -0.04 0.19 -0.04 1.46 1.50 1jmoA1 LYS 209 HG3 -0.05 0.02 -0.10 -0.04 1.46 1.29 1jmoA1 LYS 209 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.58 1jmoA1 LYS 209 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 1jmoA1 LYS 209 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.88 1jmoA1 LYS 209 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.90 1jmoA1 GLN 210 H 0.01 0.03 -0.30 -0.55 8.47 7.67 1jmoA1 GLN 210 HA -0.14 0.06 0.42 -0.75 4.36 3.95 1jmoA1 GLN 210 HB2 -0.38 -0.00 0.01 -0.04 2.15 1.74 1jmoA1 GLN 210 HB3 -0.46 0.02 0.07 -0.04 2.02 1.60 1jmoA1 GLN 210 HG2 -0.14 0.01 0.03 -0.04 2.40 2.26 1jmoA1 GLN 210 HG3 -0.12 0.02 0.03 -0.04 2.39 2.28 1jmoA1 GLN 210 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 1jmoA1 GLN 210 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.62 1jmoA1 PHE 211 H 0.22 0.53 -0.45 -0.55 8.34 8.08 1jmoA1 PHE 211 HA -0.01 0.14 0.87 -0.75 4.62 4.87 1jmoA1 PHE 211 HB2 0.01 0.06 0.09 -0.04 3.15 3.27 1jmoA1 PHE 211 HB3 -0.01 -0.05 -0.06 -0.04 3.06 2.90 1jmoA1 PHE 211 HD2 0.01 0.07 -0.12 -0.04 7.28 7.20 1jmoA1 PHE 211 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 1jmoA1 PHE 211 HZ 0.01 -0.01 0.00 -0.04 7.32 7.29 1jmoA1 PRO 212 HA 0.04 0.02 0.43 -0.51 4.44 4.42 1jmoA1 PRO 212 HB2 0.02 0.01 -0.05 -0.04 2.28 2.22 1jmoA1 PRO 212 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1jmoA1 PRO 212 HG2 0.02 -0.10 0.09 -0.04 2.03 2.00 1jmoA1 PRO 212 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1jmoA1 PRO 212 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 1jmoA1 PRO 212 HD3 -0.03 0.20 -0.06 -0.04 3.65 3.72 1jmoA1 ILE 213 H 0.05 0.08 0.18 -0.55 8.25 8.01 1jmoA1 ILE 213 HA 0.07 0.25 0.73 -0.75 4.18 4.47 1jmoA1 ILE 213 HB 0.06 -0.07 0.11 -0.04 1.89 1.95 1jmoA1 ILE 213 HG12 0.08 0.03 -0.07 -0.04 1.49 1.49 1jmoA1 ILE 213 HG13 0.06 0.01 0.04 -0.04 1.21 1.27 1jmoA1 ILE 213 HG23 0.19 0.03 -0.03 -0.04 0.93 1.08 1jmoA1 ILE 213 HD13 0.03 -0.00 -0.22 -0.04 0.88 0.64 1jmoA1 LEU 214 H 0.06 0.82 0.35 -0.55 8.37 9.04 1jmoA1 LEU 214 HA 0.04 -0.01 0.45 -0.75 4.35 4.07 1jmoA1 LEU 214 HB2 0.05 0.20 0.11 -0.04 1.64 1.97 1jmoA1 LEU 214 HB3 0.04 -0.17 0.02 -0.04 1.64 1.50 1jmoA1 LEU 214 HG 0.00 0.04 -0.24 -0.04 1.64 1.40 1jmoA1 LEU 214 HD13 -0.02 0.01 -0.27 -0.04 0.93 0.61 1jmoA1 LEU 214 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 1jmoA1 LEU 215 H 0.03 0.15 0.21 -0.55 8.37 8.22 1jmoA1 LEU 215 HA 0.03 0.11 0.40 -0.75 4.35 4.13 1jmoA1 LEU 215 HB2 0.01 0.06 0.17 -0.04 1.64 1.85 1jmoA1 LEU 215 HB3 0.02 -0.05 0.17 -0.04 1.64 1.73 1jmoA1 LEU 215 HG 0.01 -0.01 -0.27 -0.04 1.64 1.33 1jmoA1 LEU 215 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1jmoA1 LEU 215 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1jmoA1 ASP 216 H 0.04 0.11 -0.08 -0.55 8.40 7.93 1jmoA1 ASP 216 HA 0.03 0.06 0.40 -0.75 4.63 4.37 1jmoA1 ASP 216 HB2 0.03 -0.02 0.11 -0.04 2.71 2.78 1jmoA1 ASP 216 HB3 0.06 0.09 0.03 -0.04 2.70 2.83 1jmoA1 PHE 217 H 0.18 0.18 -0.29 -0.55 8.34 7.86 1jmoA1 PHE 217 HA -0.02 0.05 0.42 -0.75 4.62 4.32 1jmoA1 PHE 217 HB2 -0.02 0.28 0.13 -0.04 3.15 3.49 1jmoA1 PHE 217 HB3 -0.02 0.11 0.18 -0.04 3.06 3.29 1jmoA1 PHE 217 HD2 -0.04 0.03 -0.15 -0.04 7.28 7.08 1jmoA1 PHE 217 HE2 -0.07 0.01 -0.07 -0.04 7.38 7.21 1jmoA1 PHE 217 HZ -0.09 -0.01 -0.09 -0.04 7.32 7.08 1jmoA1 LYS 218 H 0.10 0.62 -0.02 -0.55 8.42 8.56 1jmoA1 LYS 218 HA -0.15 -0.03 0.38 -0.75 4.32 3.76 1jmoA1 LYS 218 HB2 0.03 0.08 0.02 -0.04 1.87 1.96 1jmoA1 LYS 218 HB3 -0.00 0.07 0.13 -0.04 1.79 1.95 1jmoA1 LYS 218 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1jmoA1 LYS 218 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 1jmoA1 LYS 218 HD2 -0.03 0.01 0.14 -0.04 1.69 1.76 1jmoA1 LYS 218 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1jmoA1 LYS 218 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.93 1jmoA1 LYS 218 HE3 -0.04 -0.06 0.05 -0.04 2.99 2.91 1jmoA1 THR 219 H -0.03 0.52 -0.24 -0.55 8.28 7.99 1jmoA1 THR 219 HA -0.06 0.09 0.59 -0.75 4.39 4.26 1jmoA1 THR 219 HB -0.03 -0.04 0.04 -0.04 4.32 4.25 1jmoA1 THR 219 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 1jmoA1 LYS 220 H -0.05 0.51 -0.06 -0.55 8.42 8.27 1jmoA1 LYS 220 HA 0.09 0.01 0.54 -0.75 4.32 4.20 1jmoA1 LYS 220 HB2 -0.01 0.18 0.25 -0.04 1.87 2.26 1jmoA1 LYS 220 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.69 1jmoA1 LYS 220 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1jmoA1 LYS 220 HG3 0.16 -0.06 0.06 -0.04 1.46 1.58 1jmoA1 LYS 220 HD2 0.04 -0.12 0.00 -0.04 1.69 1.57 1jmoA1 LYS 220 HD3 0.04 0.14 0.11 -0.04 1.68 1.93 1jmoA1 LYS 220 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 1jmoA1 LYS 220 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1jmoA1 VAL 221 H -0.28 0.67 -0.04 -0.55 8.24 8.04 1jmoA1 VAL 221 HA -0.05 0.01 0.32 -0.75 4.13 3.66 1jmoA1 VAL 221 HB -0.40 0.12 0.04 -0.04 2.12 1.84 1jmoA1 VAL 221 HG13 -0.19 0.03 -0.47 -0.04 0.97 0.30 1jmoA1 VAL 221 HG23 -0.97 0.00 -0.07 -0.04 0.95 -0.13 1jmoA1 ARG 222 H -0.12 0.25 -0.36 -0.55 8.46 7.68 1jmoA1 ARG 222 HA -0.06 0.23 0.48 -0.75 4.34 4.24 1jmoA1 ARG 222 HB2 -0.07 0.04 0.19 -0.04 1.90 2.02 1jmoA1 ARG 222 HB3 -0.08 0.07 0.20 -0.04 1.80 1.95 1jmoA1 ARG 222 HG2 -0.08 -0.00 -0.21 -0.04 1.67 1.33 1jmoA1 ARG 222 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 1jmoA1 ARG 222 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.14 1jmoA1 ARG 222 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1jmoA1 GLU 223 H -0.11 0.44 -0.11 -0.55 8.60 8.28 1jmoA1 GLU 223 HA -0.32 0.05 0.48 -0.75 4.29 3.75 1jmoA1 GLU 223 HB2 -0.19 0.01 0.14 -0.04 2.09 2.01 1jmoA1 GLU 223 HB3 -0.21 0.02 0.21 -0.04 1.99 1.97 1jmoA1 GLU 223 HG2 -0.82 0.02 -0.29 -0.04 2.34 1.21 1jmoA1 GLU 223 HG3 -0.36 -0.03 0.03 -0.04 2.34 1.94 1jmoA1 TYR 224 H 0.02 0.58 0.01 -0.55 8.29 8.35 1jmoA1 TYR 224 HA -0.29 0.15 0.79 -0.75 4.56 4.46 1jmoA1 TYR 224 HB2 -0.08 0.08 0.04 -0.04 3.06 3.05 1jmoA1 TYR 224 HB3 -0.40 0.01 0.04 -0.04 2.98 2.58 1jmoA1 TYR 224 HD2 -0.09 0.15 -0.10 -0.04 7.15 7.07 1jmoA1 TYR 224 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.71 1jmoA1 TYR 225 H 0.02 0.39 -0.10 -0.55 8.29 8.05 1jmoA1 TYR 225 HA 0.13 0.23 0.93 -0.75 4.56 5.09 1jmoA1 TYR 225 HB2 -0.04 0.14 0.06 -0.04 3.06 3.18 1jmoA1 TYR 225 HB3 0.01 -0.02 0.06 -0.04 2.98 2.99 1jmoA1 TYR 225 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.03 1jmoA1 TYR 225 HE2 -0.34 -0.04 -0.08 -0.04 6.85 6.35 1jmoA1 PHE 226 H -0.28 0.26 -0.09 -0.55 8.34 7.68 1jmoA1 PHE 226 HA 0.03 0.11 0.37 -0.75 4.62 4.38 1jmoA1 PHE 226 HB2 0.10 0.17 -0.11 -0.04 3.15 3.26 1jmoA1 PHE 226 HB3 0.07 -0.05 0.20 -0.04 3.06 3.23 1jmoA1 PHE 226 HD2 0.07 -0.01 -0.15 -0.04 7.28 7.15 1jmoA1 PHE 226 HE2 0.05 0.09 0.02 -0.04 7.38 7.50 1jmoA1 PHE 226 HZ -0.03 -0.07 -0.01 -0.04 7.32 7.17 1jmoA1 ALA 227 H 0.07 0.16 -0.31 -0.55 8.40 7.78 1jmoA1 ALA 227 HA 0.05 0.16 0.80 -0.75 4.34 4.59 1jmoA1 ALA 227 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1jmoA1 GLU 228 H -0.05 0.19 0.15 -0.55 8.60 8.34 1jmoA1 GLU 228 HA -0.09 0.24 0.93 -0.75 4.29 4.62 1jmoA1 GLU 228 HB2 -0.07 -0.04 -0.01 -0.04 2.09 1.93 1jmoA1 GLU 228 HB3 -0.09 0.01 -0.15 -0.04 1.99 1.72 1jmoA1 GLU 228 HG2 -0.01 0.03 -0.45 -0.04 2.34 1.87 1jmoA1 GLU 228 HG3 -0.01 -0.02 -0.11 -0.04 2.34 2.16 1jmoA1 ALA 229 H -0.13 0.28 0.09 -0.55 8.40 8.09 1jmoA1 ALA 229 HA -0.10 0.03 0.74 -0.75 4.34 4.26 1jmoA1 ALA 229 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 1jmoA1 GLN 230 H -0.31 0.83 0.16 -0.55 8.47 8.61 1jmoA1 GLN 230 HA -0.12 0.10 0.75 -0.75 4.36 4.34 1jmoA1 GLN 230 HB2 -1.03 -0.02 0.06 -0.04 2.15 1.13 1jmoA1 GLN 230 HB3 -0.18 0.04 0.01 -0.04 2.02 1.86 1jmoA1 GLN 230 HG2 -0.35 0.01 -0.18 -0.04 2.40 1.83 1jmoA1 GLN 230 HG3 -0.61 -0.02 -0.05 -0.04 2.39 1.67 1jmoA1 GLN 230 HE21 0.02 0.02 -0.05 -0.04 6.97 6.91 1jmoA1 GLN 230 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 1jmoA1 ILE 231 H -0.03 0.11 0.19 -0.55 8.25 7.97 1jmoA1 ILE 231 HA -0.02 0.26 0.57 -0.75 4.18 4.24 1jmoA1 ILE 231 HB -0.01 -0.05 0.12 -0.04 1.89 1.91 1jmoA1 ILE 231 HG12 -0.00 0.06 0.05 -0.04 1.49 1.56 1jmoA1 ILE 231 HG13 -0.01 -0.01 0.10 -0.04 1.21 1.25 1jmoA1 ILE 231 HG23 -0.06 0.00 -0.04 -0.04 0.93 0.79 1jmoA1 ILE 231 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.87 1jmoA1 ALA 232 H -0.13 0.61 0.20 -0.55 8.40 8.53 1jmoA1 ALA 232 HA -0.86 0.19 0.73 -0.75 4.34 3.64 1jmoA1 ALA 232 HB3 -0.47 -0.00 -0.35 -0.04 1.41 0.55 1jmoA1 ASP 233 H -2.14 0.25 -0.07 -0.55 8.40 5.89 1jmoA1 ASP 233 HA -0.30 0.12 0.73 -0.75 4.63 4.43 1jmoA1 ASP 233 HB2 -0.34 0.08 -0.07 -0.04 2.71 2.33 1jmoA1 ASP 233 HB3 -0.33 -0.02 0.22 -0.04 2.70 2.53 1jmoA1 PHE 234 H -0.15 0.25 -0.02 -0.55 8.34 7.86 1jmoA1 PHE 234 HA 0.11 0.07 0.37 -0.75 4.62 4.41 1jmoA1 PHE 234 HB2 0.03 0.17 0.00 -0.04 3.15 3.31 1jmoA1 PHE 234 HB3 0.05 0.09 -0.04 -0.04 3.06 3.12 1jmoA1 PHE 234 HD2 0.06 0.14 -0.12 -0.04 7.28 7.32 1jmoA1 PHE 234 HE2 0.04 0.04 -0.31 -0.04 7.38 7.11 1jmoA1 PHE 234 HZ 0.19 0.04 -0.21 -0.04 7.32 7.30 1jmoA1 SER 235 H 0.08 0.02 -0.27 -0.55 8.46 7.74 1jmoA1 SER 235 HA 0.10 0.13 0.67 -0.75 4.49 4.63 1jmoA1 SER 235 HB2 0.05 -0.01 0.15 -0.04 3.95 4.09 1jmoA1 SER 235 HB3 0.07 0.19 0.10 -0.04 3.93 4.25 1jmoA1 ASP 236 H 0.07 0.42 -0.41 -0.55 8.40 7.92 1jmoA1 ASP 236 HA 0.06 0.28 1.01 -0.75 4.63 5.22 1jmoA1 ASP 236 HB2 0.02 0.05 0.00 -0.04 2.71 2.75 1jmoA1 ASP 236 HB3 0.06 0.09 0.23 -0.04 2.70 3.04 1jmoA1 PRO 237 HA 0.07 0.08 0.42 -0.51 4.44 4.50 1jmoA1 PRO 237 HB2 0.03 0.03 0.00 -0.04 2.28 2.31 1jmoA1 PRO 237 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1jmoA1 PRO 237 HG2 0.04 -0.02 0.09 -0.04 2.03 2.09 1jmoA1 PRO 237 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 1jmoA1 PRO 237 HD2 0.05 0.14 0.33 -0.04 3.68 4.16 1jmoA1 PRO 237 HD3 0.06 0.25 0.06 -0.04 3.65 3.98 1jmoA1 ALA 238 H 0.06 0.14 -0.32 -0.55 8.40 7.73 1jmoA1 ALA 238 HA 0.02 0.11 0.49 -0.75 4.34 4.20 1jmoA1 ALA 238 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1jmoA1 PHE 239 H 0.18 0.35 -0.18 -0.55 8.34 8.13 1jmoA1 PHE 239 HA -0.02 0.07 0.47 -0.75 4.62 4.38 1jmoA1 PHE 239 HB2 -0.03 -0.05 0.13 -0.04 3.15 3.16 1jmoA1 PHE 239 HB3 -0.04 0.37 0.25 -0.04 3.06 3.59 1jmoA1 PHE 239 HD2 -0.08 0.09 -0.13 -0.04 7.28 7.12 1jmoA1 PHE 239 HE2 -0.19 0.10 -0.09 -0.04 7.38 7.16 1jmoA1 PHE 239 HZ 0.11 0.12 -0.07 -0.04 7.32 7.44 1jmoA1 ILE 240 H 0.11 0.34 -0.11 -0.55 8.25 8.04 1jmoA1 ILE 240 HA -0.23 0.04 0.31 -0.75 4.18 3.55 1jmoA1 ILE 240 HB 0.03 0.09 0.09 -0.04 1.89 2.06 1jmoA1 ILE 240 HG12 0.19 0.09 -0.01 -0.04 1.49 1.71 1jmoA1 ILE 240 HG13 0.13 0.04 -0.03 -0.04 1.21 1.31 1jmoA1 ILE 240 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.68 1jmoA1 ILE 240 HD13 0.27 0.03 -0.05 -0.04 0.88 1.08 1jmoA1 SER 241 H -0.03 0.46 -0.22 -0.55 8.46 8.12 1jmoA1 SER 241 HA -0.05 0.01 0.38 -0.75 4.49 4.08 1jmoA1 SER 241 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 1jmoA1 SER 241 HB3 -0.02 -0.01 -0.00 -0.04 3.93 3.85 1jmoA1 LYS 242 H -0.09 0.54 -0.13 -0.55 8.42 8.19 1jmoA1 LYS 242 HA -0.04 0.04 0.42 -0.75 4.32 3.99 1jmoA1 LYS 242 HB2 -0.11 0.05 0.15 -0.04 1.87 1.91 1jmoA1 LYS 242 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 1jmoA1 LYS 242 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.38 1jmoA1 LYS 242 HG3 -0.02 0.37 0.17 -0.04 1.46 1.93 1jmoA1 LYS 242 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1jmoA1 LYS 242 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1jmoA1 LYS 242 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1jmoA1 LYS 242 HE3 0.04 -0.02 -0.12 -0.04 2.99 2.85 1jmoA1 THR 243 H -0.33 0.63 -0.19 -0.55 8.28 7.83 1jmoA1 THR 243 HA -0.11 0.04 0.39 -0.75 4.39 3.94 1jmoA1 THR 243 HB -0.49 0.04 0.11 -0.04 4.32 3.94 1jmoA1 THR 243 HG23 -0.17 -0.02 -0.15 -0.04 1.22 0.85 1jmoA1 ASN 244 H -0.15 0.78 -0.02 -0.55 8.53 8.60 1jmoA1 ASN 244 HA -0.06 -0.06 0.37 -0.75 4.76 4.26 1jmoA1 ASN 244 HB2 -0.05 0.16 0.13 -0.04 2.88 3.08 1jmoA1 ASN 244 HB3 -0.04 -0.13 0.04 -0.04 2.79 2.62 1jmoA1 ASN 244 HD21 -0.03 -0.02 -0.31 -0.04 7.03 6.63 1jmoA1 ASN 244 HD22 -0.03 0.05 -0.14 -0.04 7.74 7.58 1jmoA1 ASN 245 H -0.04 0.55 -0.37 -0.55 8.53 8.12 1jmoA1 ASN 245 HA -0.02 -0.00 0.45 -0.75 4.76 4.43 1jmoA1 ASN 245 HB2 -0.02 0.35 0.23 -0.04 2.88 3.40 1jmoA1 ASN 245 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 1jmoA1 ASN 245 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.93 1jmoA1 ASN 245 HD22 -0.02 0.09 0.01 -0.04 7.74 7.78 1jmoA1 HIS 246 H 0.07 0.58 -0.05 -0.55 8.41 8.46 1jmoA1 HIS 246 HA -0.02 0.02 0.49 -0.75 4.63 4.36 1jmoA1 HIS 246 HB2 -0.03 0.07 0.14 -0.04 3.26 3.40 1jmoA1 HIS 246 HB3 -0.03 0.05 0.14 -0.04 3.20 3.31 1jmoA1 HIS 246 HD2 0.01 0.00 -0.08 -0.04 6.97 6.86 1jmoA1 HIS 246 HE1 -0.00 0.01 0.00 -0.04 7.75 7.71 1jmoA1 ILE 247 H 0.01 0.60 -0.11 -0.55 8.25 8.20 1jmoA1 ILE 247 HA -0.08 0.03 0.43 -0.75 4.18 3.81 1jmoA1 ILE 247 HB -0.02 0.05 0.11 -0.04 1.89 1.99 1jmoA1 ILE 247 HG12 0.06 -0.01 -0.01 -0.04 1.49 1.49 1jmoA1 ILE 247 HG13 0.05 0.12 0.03 -0.04 1.21 1.38 1jmoA1 ILE 247 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 1jmoA1 ILE 247 HD13 0.04 -0.04 -0.13 -0.04 0.88 0.71 1jmoA1 MET 248 H -0.04 0.39 -0.26 -0.55 8.47 8.01 1jmoA1 MET 248 HA -0.05 0.11 0.34 -0.75 4.52 4.16 1jmoA1 MET 248 HB2 -0.03 0.17 0.21 -0.04 2.15 2.45 1jmoA1 MET 248 HB3 -0.04 -0.04 -0.07 -0.04 2.03 1.83 1jmoA1 MET 248 HG2 -0.03 0.06 0.10 -0.04 2.63 2.72 1jmoA1 MET 248 HG3 -0.03 -0.08 -0.00 -0.04 2.56 2.41 1jmoA1 MET 248 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 1jmoA1 LYS 249 H -0.08 0.44 -0.16 -0.55 8.42 8.07 1jmoA1 LYS 249 HA -0.06 0.01 0.42 -0.75 4.32 3.94 1jmoA1 LYS 249 HB2 -0.11 0.11 0.20 -0.04 1.87 2.03 1jmoA1 LYS 249 HB3 -0.08 -0.02 -0.01 -0.04 1.79 1.64 1jmoA1 LYS 249 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1jmoA1 LYS 249 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.40 1jmoA1 LYS 249 HD2 -0.03 -0.13 -0.06 -0.04 1.69 1.42 1jmoA1 LYS 249 HD3 -0.01 0.36 0.10 -0.04 1.68 2.08 1jmoA1 LYS 249 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1jmoA1 LYS 249 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1jmoA1 LEU 250 H -0.21 0.53 -0.10 -0.55 8.37 8.05 1jmoA1 LEU 250 HA -0.11 0.04 0.47 -0.75 4.35 3.99 1jmoA1 LEU 250 HB2 -0.13 0.04 0.15 -0.04 1.64 1.65 1jmoA1 LEU 250 HB3 -0.09 -0.01 0.07 -0.04 1.64 1.57 1jmoA1 LEU 250 HG -0.67 0.33 0.11 -0.04 1.64 1.37 1jmoA1 LEU 250 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.70 1jmoA1 LEU 250 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.64 1jmoA1 THR 251 H -0.08 0.56 -0.23 -0.55 8.28 7.98 1jmoA1 THR 251 HA -0.04 0.18 0.69 -0.75 4.39 4.47 1jmoA1 THR 251 HB -0.03 -0.08 0.15 -0.04 4.32 4.31 1jmoA1 THR 251 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.18 1jmoA1 LYS 252 H -0.06 0.38 -0.78 -0.55 8.42 7.40 1jmoA1 LYS 252 HA -0.06 0.07 0.32 -0.75 4.32 3.89 1jmoA1 LYS 252 HB2 -0.07 0.04 -0.10 -0.04 1.87 1.70 1jmoA1 LYS 252 HB3 -0.06 -0.05 0.17 -0.04 1.79 1.80 1jmoA1 LYS 252 HG2 -0.05 0.14 0.04 -0.04 1.46 1.55 1jmoA1 LYS 252 HG3 -0.04 0.04 -0.12 -0.04 1.46 1.29 1jmoA1 LYS 252 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1jmoA1 LYS 252 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 1jmoA1 LYS 252 HE2 -0.03 0.03 0.03 -0.04 2.99 2.98 1jmoA1 LYS 252 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 1jmoA1 GLY 253 H -0.07 0.88 -0.14 -0.55 8.43 8.55 1jmoA1 GLY 253 HA2 -0.07 -0.08 0.19 -0.51 4.01 3.54 1jmoA1 GLY 253 HA3 -0.08 0.07 0.42 -0.51 4.01 3.92 1jmoA1 LEU 254 H -0.14 0.61 -0.38 -0.55 8.37 7.92 1jmoA1 LEU 254 HA -0.33 0.09 0.50 -0.75 4.35 3.86 1jmoA1 LEU 254 HB2 -0.21 0.28 0.13 -0.04 1.64 1.81 1jmoA1 LEU 254 HB3 -0.36 -0.08 -0.09 -0.04 1.64 1.07 1jmoA1 LEU 254 HG -1.76 -0.07 -0.04 -0.04 1.64 -0.27 1jmoA1 LEU 254 HD13 -0.36 0.04 -0.13 -0.04 0.93 0.45 1jmoA1 LEU 254 HD23 -0.18 0.01 -0.04 -0.04 0.89 0.63 1jmoA1 ILE 255 H -0.06 0.13 -0.13 -0.55 8.25 7.64 1jmoA1 ILE 255 HA 0.02 0.20 0.80 -0.75 4.18 4.44 1jmoA1 ILE 255 HB -0.00 -0.00 -0.01 -0.04 1.89 1.84 1jmoA1 ILE 255 HG12 0.09 0.08 -0.32 -0.04 1.49 1.31 1jmoA1 ILE 255 HG13 0.04 -0.06 -0.33 -0.04 1.21 0.81 1jmoA1 ILE 255 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.65 1jmoA1 ILE 255 HD13 0.07 0.03 -0.34 -0.04 0.88 0.60 1jmoA1 LYS 256 H 0.00 0.29 0.02 -0.55 8.42 8.18 1jmoA1 LYS 256 HA -0.02 0.16 0.91 -0.75 4.32 4.61 1jmoA1 LYS 256 HB2 -0.01 -0.06 -0.06 -0.04 1.87 1.69 1jmoA1 LYS 256 HB3 -0.03 0.06 -0.16 -0.04 1.79 1.62 1jmoA1 LYS 256 HG2 -0.01 0.10 -0.12 -0.04 1.46 1.38 1jmoA1 LYS 256 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.31 1jmoA1 LYS 256 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.49 1jmoA1 LYS 256 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.54 1jmoA1 LYS 256 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1jmoA1 LYS 256 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1jmoA1 ASP 257 H -0.02 0.16 0.09 -0.55 8.40 8.08 1jmoA1 ASP 257 HA -0.02 -0.04 0.28 -0.75 4.63 4.10 1jmoA1 ASP 257 HB2 -0.00 0.29 -0.09 -0.04 2.71 2.87 1jmoA1 ASP 257 HB3 -0.00 -0.06 0.15 -0.04 2.70 2.75 1jmoA1 ALA 258 H -0.02 0.08 -0.35 -0.55 8.40 7.57 1jmoA1 ALA 258 HA 0.00 0.16 0.17 -0.75 4.34 3.92 1jmoA1 ALA 258 HB3 -0.01 0.00 -0.11 -0.04 1.41 1.25 1jmoA1 LEU 259 H -0.05 -0.02 -0.32 -0.55 8.37 7.44 1jmoA1 LEU 259 HA -0.00 0.32 0.85 -0.75 4.35 4.76 1jmoA1 LEU 259 HB2 -0.09 -0.04 -0.01 -0.04 1.64 1.46 1jmoA1 LEU 259 HB3 0.04 -0.01 0.08 -0.04 1.64 1.71 1jmoA1 LEU 259 HG -0.24 -0.05 -0.28 -0.04 1.64 1.04 1jmoA1 LEU 259 HD13 -0.43 -0.01 -0.13 -0.04 0.93 0.32 1jmoA1 LEU 259 HD23 -0.16 0.04 -0.17 -0.04 0.89 0.56 1jmoA1 GLU 260 H -0.00 0.44 -0.38 -0.55 8.60 8.10 1jmoA1 GLU 260 HA 0.02 -0.02 0.39 -0.75 4.29 3.92 1jmoA1 GLU 260 HB2 0.01 0.18 0.03 -0.04 2.09 2.27 1jmoA1 GLU 260 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1jmoA1 GLU 260 HG2 -0.01 -0.16 -0.01 -0.04 2.34 2.12 1jmoA1 GLU 260 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 1jmoA1 ASN 261 H 0.02 0.05 0.11 -0.55 8.53 8.16 1jmoA1 ASN 261 HA 0.02 -0.02 0.32 -0.75 4.76 4.33 1jmoA1 ASN 261 HB2 0.01 0.10 -0.19 -0.04 2.88 2.76 1jmoA1 ASN 261 HB3 0.01 -0.01 0.13 -0.04 2.79 2.88 1jmoA1 ASN 261 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1jmoA1 ASN 261 HD22 0.01 0.04 -0.13 -0.04 7.74 7.61 1jmoA1 ILE 262 H 0.04 0.15 -0.09 -0.55 8.25 7.80 1jmoA1 ILE 262 HA -0.03 0.16 0.91 -0.75 4.18 4.46 1jmoA1 ILE 262 HB 0.07 0.00 -0.06 -0.04 1.89 1.86 1jmoA1 ILE 262 HG12 -0.02 -0.02 -0.14 -0.04 1.49 1.27 1jmoA1 ILE 262 HG13 0.02 0.29 -0.62 -0.04 1.21 0.86 1jmoA1 ILE 262 HG23 -0.31 0.01 -0.16 -0.04 0.93 0.43 1jmoA1 ILE 262 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1jmoA1 ASP 263 H -0.05 0.14 0.07 -0.55 8.40 8.01 1jmoA1 ASP 263 HA -0.00 0.12 0.36 -0.75 4.63 4.35 1jmoA1 ASP 263 HB2 -0.03 0.08 0.12 -0.04 2.71 2.84 1jmoA1 ASP 263 HB3 -0.07 -0.06 0.09 -0.04 2.70 2.62 1jmoA1 PRO 264 HA 0.14 0.17 0.18 -0.51 4.44 4.42 1jmoA1 PRO 264 HB2 0.07 -0.03 0.03 -0.04 2.28 2.31 1jmoA1 PRO 264 HB3 0.08 0.12 0.14 -0.04 2.02 2.31 1jmoA1 PRO 264 HG2 0.04 -0.01 0.03 -0.04 2.03 2.04 1jmoA1 PRO 264 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1jmoA1 PRO 264 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1jmoA1 PRO 264 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 1jmoA1 ALA 265 H 0.02 0.04 -0.54 -0.55 8.40 7.37 1jmoA1 ALA 265 HA 0.07 0.17 0.66 -0.75 4.34 4.49 1jmoA1 ALA 265 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 1jmoA1 THR 266 H -0.05 0.46 -0.38 -0.55 8.28 7.77 1jmoA1 THR 266 HA -0.10 -0.02 0.40 -0.75 4.39 3.92 1jmoA1 THR 266 HB -0.87 -0.00 -0.05 -0.04 4.32 3.36 1jmoA1 THR 266 HG23 -0.41 -0.02 -0.19 -0.04 1.22 0.56 1jmoA1 GLN 267 H -0.08 0.13 0.30 -0.55 8.47 8.28 1jmoA1 GLN 267 HA 0.06 0.13 0.86 -0.75 4.36 4.66 1jmoA1 GLN 267 HB2 -0.24 0.12 0.22 -0.04 2.15 2.22 1jmoA1 GLN 267 HB3 -0.73 -0.01 0.14 -0.04 2.02 1.38 1jmoA1 GLN 267 HG2 0.08 0.07 -0.02 -0.04 2.40 2.49 1jmoA1 GLN 267 HG3 -0.03 0.03 0.14 -0.04 2.39 2.49 1jmoA1 GLN 267 HE21 0.18 0.02 0.04 -0.04 6.97 7.17 1jmoA1 GLN 267 HE22 0.23 0.02 0.03 -0.04 7.69 7.92 1jmoA1 MET 268 H -0.08 0.13 0.25 -0.55 8.47 8.23 1jmoA1 MET 268 HA 0.13 0.35 0.73 -0.75 4.52 4.97 1jmoA1 MET 268 HB2 -0.10 0.11 -0.13 -0.04 2.15 1.98 1jmoA1 MET 268 HB3 -0.10 -0.06 -0.22 -0.04 2.03 1.61 1jmoA1 MET 268 HG2 -0.01 -0.05 -0.33 -0.04 2.63 2.20 1jmoA1 MET 268 HG3 0.04 0.07 -0.01 -0.04 2.56 2.62 1jmoA1 MET 268 HE3 -0.11 -0.01 -0.19 -0.04 2.10 1.75 1jmoA1 MET 269 H 0.16 0.54 0.33 -0.55 8.47 8.95 1jmoA1 MET 269 HA 0.03 0.11 0.76 -0.75 4.52 4.67 1jmoA1 MET 269 HB2 0.03 0.12 0.14 -0.04 2.15 2.40 1jmoA1 MET 269 HB3 -0.08 -0.07 -0.05 -0.04 2.03 1.78 1jmoA1 MET 269 HG2 -0.19 -0.01 -0.14 -0.04 2.63 2.25 1jmoA1 MET 269 HG3 0.19 -0.02 -0.06 -0.04 2.56 2.63 1jmoA1 MET 269 HE3 0.05 0.01 -0.14 -0.04 2.10 1.98 1jmoA1 ILE 270 H 0.02 0.53 0.43 -0.55 8.25 8.68 1jmoA1 ILE 270 HA -0.03 0.20 0.96 -0.75 4.18 4.56 1jmoA1 ILE 270 HB -0.61 -0.14 0.19 -0.04 1.89 1.29 1jmoA1 ILE 270 HG12 -0.19 0.04 -0.11 -0.04 1.49 1.19 1jmoA1 ILE 270 HG13 -0.16 -0.06 -0.06 -0.04 1.21 0.90 1jmoA1 ILE 270 HG23 -0.54 0.03 -0.19 -0.04 0.93 0.18 1jmoA1 ILE 270 HD13 -0.53 0.00 -0.12 -0.04 0.88 0.19 1jmoA1 LEU 271 H 0.09 0.83 0.30 -0.55 8.37 9.04 1jmoA1 LEU 271 HA 0.13 0.14 0.96 -0.75 4.35 4.83 1jmoA1 LEU 271 HB2 0.18 -0.03 -0.14 -0.04 1.64 1.62 1jmoA1 LEU 271 HB3 0.27 -0.04 0.08 -0.04 1.64 1.91 1jmoA1 LEU 271 HG 0.11 -0.01 -0.35 -0.04 1.64 1.35 1jmoA1 LEU 271 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 1jmoA1 LEU 271 HD23 0.07 -0.03 -0.17 -0.04 0.89 0.71 1jmoA1 ASN 272 H 0.19 0.51 0.12 -0.55 8.53 8.80 1jmoA1 ASN 272 HA 0.10 0.39 1.08 -0.75 4.76 5.59 1jmoA1 ASN 272 HB2 0.28 -0.05 -0.12 -0.04 2.88 2.95 1jmoA1 ASN 272 HB3 0.48 -0.01 0.26 -0.04 2.79 3.48 1jmoA1 ASN 272 HD21 0.10 -0.09 -0.07 -0.04 7.03 6.93 1jmoA1 ASN 272 HD22 0.08 0.39 0.26 -0.04 7.74 8.44 1jmoA1 CYS 273 H 0.06 0.52 0.30 -0.55 8.50 8.83 1jmoA1 CYS 273 HA 0.02 0.31 1.11 -0.75 4.58 5.27 1jmoA1 CYS 273 HB2 0.05 -0.09 0.08 -0.04 2.97 2.96 1jmoA1 CYS 273 HB3 0.06 0.09 0.02 -0.04 2.97 3.09 1jmoA1 ILE 274 H 0.08 0.66 0.44 -0.55 8.25 8.89 1jmoA1 ILE 274 HA 0.19 0.31 1.17 -0.75 4.18 5.10 1jmoA1 ILE 274 HB 0.30 -0.11 0.02 -0.04 1.89 2.05 1jmoA1 ILE 274 HG12 0.23 -0.04 -0.10 -0.04 1.49 1.54 1jmoA1 ILE 274 HG13 0.12 0.15 -0.34 -0.04 1.21 1.09 1jmoA1 ILE 274 HG23 0.50 0.02 -0.09 -0.04 0.93 1.32 1jmoA1 ILE 274 HD13 0.03 -0.04 -0.27 -0.04 0.88 0.56 1jmoA1 TYR 275 H 0.35 0.82 0.40 -0.55 8.29 9.30 1jmoA1 TYR 275 HA 0.12 0.18 1.04 -0.75 4.56 5.15 1jmoA1 TYR 275 HB2 0.06 0.03 -0.12 -0.04 3.06 2.99 1jmoA1 TYR 275 HB3 0.09 -0.09 0.11 -0.04 2.98 3.04 1jmoA1 TYR 275 HD2 0.02 -0.04 -0.18 -0.04 7.15 6.91 1jmoA1 TYR 275 HE2 -0.07 -0.03 -0.10 -0.04 6.85 6.61 1jmoA1 PHE 276 H -0.42 0.64 0.39 -0.55 8.34 8.40 1jmoA1 PHE 276 HA -0.02 0.47 1.15 -0.75 4.62 5.46 1jmoA1 PHE 276 HB2 -0.03 -0.01 -0.10 -0.04 3.15 2.97 1jmoA1 PHE 276 HB3 -0.57 -0.02 0.08 -0.04 3.06 2.51 1jmoA1 PHE 276 HD2 -0.10 0.05 -0.09 -0.04 7.28 7.10 1jmoA1 PHE 276 HE2 -0.39 -0.00 -0.16 -0.04 7.38 6.79 1jmoA1 PHE 276 HZ -0.79 -0.03 -0.15 -0.04 7.32 6.31 1jmoA1 LYS 277 H -1.07 0.50 0.22 -0.55 8.42 7.51 1jmoA1 LYS 277 HA -0.78 0.13 0.73 -0.75 4.32 3.65 1jmoA1 LYS 277 HB2 -0.39 0.06 -0.02 -0.04 1.87 1.49 1jmoA1 LYS 277 HB3 -0.21 -0.06 0.12 -0.04 1.79 1.61 1jmoA1 LYS 277 HG2 -0.14 -0.05 -0.00 -0.04 1.46 1.23 1jmoA1 LYS 277 HG3 -0.28 0.03 -0.17 -0.04 1.46 1.00 1jmoA1 LYS 277 HD2 -0.43 0.11 0.28 -0.04 1.69 1.61 1jmoA1 LYS 277 HD3 -0.25 -0.10 0.08 -0.04 1.68 1.37 1jmoA1 LYS 277 HE2 -0.27 0.33 0.06 -0.04 2.99 3.07 1jmoA1 LYS 277 HE3 -0.22 -0.14 -0.00 -0.04 2.99 2.59 1jmoA1 GLY 278 H -1.06 0.18 0.15 -0.55 8.43 7.15 1jmoA1 GLY 278 HA2 -0.60 0.11 0.88 -0.51 4.01 3.89 1jmoA1 GLY 278 HA3 -1.49 0.01 0.30 -0.51 4.01 2.32 1jmoA1 SER 279 H -0.15 0.19 0.19 -0.55 8.46 8.15 1jmoA1 SER 279 HA -0.14 0.29 0.83 -0.75 4.49 4.72 1jmoA1 SER 279 HB2 -0.04 0.07 -0.04 -0.04 3.95 3.90 1jmoA1 SER 279 HB3 0.04 0.00 0.19 -0.04 3.93 4.12 1jmoA1 TRP 280 H 0.01 0.64 0.33 -0.55 7.97 8.41 1jmoA1 TRP 280 HA 0.15 0.12 0.50 -0.75 4.62 4.64 1jmoA1 TRP 280 HB2 0.13 -0.07 -0.22 -0.04 3.23 3.03 1jmoA1 TRP 280 HB3 0.06 0.06 -0.29 -0.04 3.23 3.02 1jmoA1 TRP 280 HD1 0.24 0.01 -0.32 -0.04 7.22 7.11 1jmoA1 TRP 280 HE1 -0.01 0.37 0.07 -0.04 10.20 10.59 1jmoA1 TRP 280 HE3 -0.25 0.18 -0.18 -0.04 7.59 7.30 1jmoA1 TRP 280 HZ2 -0.10 0.01 -0.10 -0.04 7.44 7.22 1jmoA1 TRP 280 HZ3 -0.68 -0.01 -0.28 -0.04 7.13 6.12 1jmoA1 TRP 280 HH2 -0.24 -0.03 -0.12 -0.04 7.19 6.77 1jmoA1 VAL 281 H 0.36 0.60 0.24 -0.55 8.24 8.89 1jmoA1 VAL 281 HA 0.17 0.00 0.52 -0.75 4.13 4.07 1jmoA1 VAL 281 HB 0.17 -0.00 0.12 -0.04 2.12 2.36 1jmoA1 VAL 281 HG13 0.08 0.00 -0.07 -0.04 0.97 0.94 1jmoA1 VAL 281 HG23 0.17 -0.01 -0.27 -0.04 0.95 0.80 1jmoA1 ASN 282 H 0.18 0.13 -0.06 -0.55 8.53 8.23 1jmoA1 ASN 282 HA 0.04 0.23 0.68 -0.75 4.76 4.96 1jmoA1 ASN 282 HB2 0.10 -0.04 0.12 -0.04 2.88 3.02 1jmoA1 ASN 282 HB3 -0.03 0.17 0.01 -0.04 2.79 2.90 1jmoA1 ASN 282 HD21 -0.09 0.02 0.03 -0.04 7.03 6.95 1jmoA1 ASN 282 HD22 0.28 0.02 0.00 -0.04 7.74 8.00 1jmoA1 LYS 283 H 0.09 0.10 -0.30 -0.55 8.42 7.76 1jmoA1 LYS 283 HA 0.28 0.04 0.14 -0.75 4.32 4.03 1jmoA1 LYS 283 HB2 0.23 0.18 -0.02 -0.04 1.87 2.21 1jmoA1 LYS 283 HB3 0.16 -0.05 -0.44 -0.04 1.79 1.42 1jmoA1 LYS 283 HG2 0.07 -0.12 -0.21 -0.04 1.46 1.16 1jmoA1 LYS 283 HG3 0.10 0.02 -0.72 -0.04 1.46 0.81 1jmoA1 LYS 283 HD2 0.08 0.20 -0.04 -0.04 1.69 1.89 1jmoA1 LYS 283 HD3 0.07 -0.14 -0.07 -0.04 1.68 1.51 1jmoA1 LYS 283 HE2 0.14 -0.05 0.06 -0.04 2.99 3.10 1jmoA1 LYS 283 HE3 0.09 -0.07 0.03 -0.04 2.99 3.00 1jmoA1 PHE 284 H 0.42 0.34 0.13 -0.55 8.34 8.68 1jmoA1 PHE 284 HA -0.03 0.19 0.65 -0.75 4.62 4.67 1jmoA1 PHE 284 HB2 0.01 -0.13 0.16 -0.04 3.15 3.14 1jmoA1 PHE 284 HB3 -0.03 0.03 -0.06 -0.04 3.06 2.96 1jmoA1 PHE 284 HD2 -0.25 -0.02 -0.25 -0.04 7.28 6.72 1jmoA1 PHE 284 HE2 -1.23 -0.00 -0.22 -0.04 7.38 5.89 1jmoA1 PHE 284 HZ -0.74 -0.04 -0.19 -0.04 7.32 6.32 1jmoA1 PRO 285 HA 0.08 -0.01 0.49 -0.51 4.44 4.49 1jmoA1 PRO 285 HB2 0.05 -0.12 0.07 -0.04 2.28 2.24 1jmoA1 PRO 285 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 1jmoA1 PRO 285 HG2 0.07 0.04 0.21 -0.04 2.03 2.31 1jmoA1 PRO 285 HG3 0.03 0.05 0.13 -0.04 2.03 2.20 1jmoA1 PRO 285 HD2 0.02 0.17 0.41 -0.04 3.68 4.24 1jmoA1 PRO 285 HD3 0.01 0.26 0.19 -0.04 3.65 4.07 1jmoA1 VAL 286 H 0.07 0.13 0.22 -0.55 8.24 8.11 1jmoA1 VAL 286 HA 0.08 0.13 0.46 -0.75 4.13 4.03 1jmoA1 VAL 286 HB 0.04 0.04 0.10 -0.04 2.12 2.26 1jmoA1 VAL 286 HG13 0.06 0.01 0.09 -0.04 0.97 1.08 1jmoA1 VAL 286 HG23 0.04 0.00 0.05 -0.04 0.95 1.00 1jmoA1 GLU 287 H 0.05 0.04 -0.19 -0.55 8.60 7.96 1jmoA1 GLU 287 HA 0.05 0.13 0.48 -0.75 4.29 4.19 1jmoA1 GLU 287 HB2 0.04 0.06 -0.08 -0.04 2.09 2.06 1jmoA1 GLU 287 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1jmoA1 GLU 287 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 1jmoA1 GLU 287 HG3 0.03 -0.06 0.04 -0.04 2.34 2.32 1jmoA1 MET 288 H 0.08 0.28 -0.43 -0.55 8.47 7.85 1jmoA1 MET 288 HA 0.08 0.10 0.56 -0.75 4.52 4.51 1jmoA1 MET 288 HB2 0.13 0.21 0.15 -0.04 2.15 2.60 1jmoA1 MET 288 HB3 0.13 -0.08 0.08 -0.04 2.03 2.11 1jmoA1 MET 288 HG2 0.06 -0.18 -0.02 -0.04 2.63 2.45 1jmoA1 MET 288 HG3 0.06 0.08 0.04 -0.04 2.56 2.70 1jmoA1 MET 288 HE3 0.03 -0.01 -0.10 -0.04 2.10 1.98 1jmoA1 THR 289 H 0.10 0.20 -0.29 -0.55 8.28 7.73 1jmoA1 THR 289 HA 0.07 0.31 0.66 -0.75 4.39 4.67 1jmoA1 THR 289 HB 0.05 0.09 0.18 -0.04 4.32 4.60 1jmoA1 THR 289 HG23 -0.02 -0.03 -0.25 -0.04 1.22 0.89 1jmoA1 HIS 290 H -0.17 0.61 0.41 -0.55 8.41 8.72 1jmoA1 HIS 290 HA 0.04 0.08 0.81 -0.75 4.63 4.81 1jmoA1 HIS 290 HB2 0.05 -0.06 0.10 -0.04 3.26 3.30 1jmoA1 HIS 290 HB3 0.04 0.06 -0.19 -0.04 3.20 3.07 1jmoA1 HIS 290 HD2 0.12 0.22 -0.12 -0.04 6.97 7.14 1jmoA1 HIS 290 HE1 0.07 -0.05 -0.13 -0.04 7.75 7.59 1jmoA1 ASN 291 H 0.11 0.09 0.17 -0.55 8.53 8.35 1jmoA1 ASN 291 HA -0.00 0.25 0.62 -0.75 4.76 4.87 1jmoA1 ASN 291 HB2 0.05 -0.02 0.09 -0.04 2.88 2.97 1jmoA1 ASN 291 HB3 0.04 -0.02 0.01 -0.04 2.79 2.77 1jmoA1 ASN 291 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 1jmoA1 ASN 291 HD22 0.04 0.00 0.03 -0.04 7.74 7.77 1jmoA1 HIS 292 H 0.08 0.48 0.42 -0.55 8.41 8.84 1jmoA1 HIS 292 HA 0.07 0.08 0.71 -0.75 4.63 4.74 1jmoA1 HIS 292 HB2 -0.20 0.08 -0.31 -0.04 3.26 2.79 1jmoA1 HIS 292 HB3 -0.02 0.01 -0.10 -0.04 3.20 3.04 1jmoA1 HIS 292 HD2 0.04 0.37 -0.04 -0.04 6.97 7.29 1jmoA1 HIS 292 HE1 0.10 -0.03 -0.05 -0.04 7.75 7.73 1jmoA1 ASN 293 H -0.12 0.14 0.11 -0.55 8.53 8.11 1jmoA1 ASN 293 HA 0.10 0.06 0.50 -0.75 4.76 4.66 1jmoA1 ASN 293 HB2 0.00 0.00 0.12 -0.04 2.88 2.97 1jmoA1 ASN 293 HB3 0.04 0.03 -0.09 -0.04 2.79 2.73 1jmoA1 ASN 293 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 1jmoA1 ASN 293 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 1jmoA1 PHE 294 H 0.22 0.75 0.42 -0.55 8.34 9.18 1jmoA1 PHE 294 HA 0.07 0.24 0.95 -0.75 4.62 5.13 1jmoA1 PHE 294 HB2 0.05 -0.00 -0.02 -0.04 3.15 3.14 1jmoA1 PHE 294 HB3 0.04 -0.05 0.11 -0.04 3.06 3.12 1jmoA1 PHE 294 HD2 0.05 -0.05 -0.30 -0.04 7.28 6.93 1jmoA1 PHE 294 HE2 0.13 0.15 -0.27 -0.04 7.38 7.35 1jmoA1 PHE 294 HZ 0.19 0.08 -0.65 -0.04 7.32 6.89 1jmoA1 ARG 295 H -0.52 0.85 0.30 -0.55 8.46 8.55 1jmoA1 ARG 295 HA -0.02 0.04 0.83 -0.75 4.34 4.43 1jmoA1 ARG 295 HB2 -0.12 -0.00 0.13 -0.04 1.90 1.86 1jmoA1 ARG 295 HB3 -0.23 0.02 0.31 -0.04 1.80 1.86 1jmoA1 ARG 295 HG2 -0.06 -0.11 -0.10 -0.04 1.67 1.36 1jmoA1 ARG 295 HG3 -0.03 0.14 0.09 -0.04 1.67 1.84 1jmoA1 ARG 295 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.10 1jmoA1 ARG 295 HD3 -0.04 -0.07 -0.06 -0.04 3.22 3.01 1jmoA1 LEU 296 H 0.08 0.30 0.32 -0.55 8.37 8.53 1jmoA1 LEU 296 HA 0.23 0.23 0.62 -0.75 4.35 4.67 1jmoA1 LEU 296 HB2 0.08 -0.03 0.03 -0.04 1.64 1.67 1jmoA1 LEU 296 HB3 0.08 -0.08 -0.04 -0.04 1.64 1.57 1jmoA1 LEU 296 HG 0.12 0.03 0.03 -0.04 1.64 1.78 1jmoA1 LEU 296 HD13 0.29 0.05 -0.10 -0.04 0.93 1.13 1jmoA1 LEU 296 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 1jmoA1 ASN 297 H 0.03 0.40 0.25 -0.55 8.53 8.67 1jmoA1 ASN 297 HA 0.03 0.18 0.48 -0.75 4.76 4.70 1jmoA1 ASN 297 HB2 0.03 -0.15 0.22 -0.04 2.88 2.94 1jmoA1 ASN 297 HB3 0.05 0.24 0.02 -0.04 2.79 3.07 1jmoA1 ASN 297 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 1jmoA1 ASN 297 HD22 0.04 0.15 -0.17 -0.04 7.74 7.71 1jmoA1 GLU 298 H 0.02 0.15 0.15 -0.55 8.60 8.37 1jmoA1 GLU 298 HA 0.00 0.18 0.42 -0.75 4.29 4.14 1jmoA1 GLU 298 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 1jmoA1 GLU 298 HB3 0.00 0.03 0.16 -0.04 1.99 2.15 1jmoA1 GLU 298 HG2 0.01 -0.02 0.07 -0.04 2.34 2.37 1jmoA1 GLU 298 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1jmoA1 ARG 299 H 0.01 -0.15 -0.53 -0.55 8.46 7.23 1jmoA1 ARG 299 HA -0.00 0.26 1.02 -0.75 4.34 4.87 1jmoA1 ARG 299 HB2 0.00 -0.03 -0.03 -0.04 1.90 1.80 1jmoA1 ARG 299 HB3 -0.00 0.02 0.05 -0.04 1.80 1.83 1jmoA1 ARG 299 HG2 -0.00 0.07 -0.09 -0.04 1.67 1.61 1jmoA1 ARG 299 HG3 0.00 -0.15 -0.45 -0.04 1.67 1.03 1jmoA1 ARG 299 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 1jmoA1 ARG 299 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 1jmoA1 GLU 300 H 0.01 -0.07 0.06 -0.55 8.60 8.06 1jmoA1 GLU 300 HA 0.01 0.28 1.13 -0.75 4.29 4.95 1jmoA1 GLU 300 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 1jmoA1 GLU 300 HB3 0.01 0.12 0.08 -0.04 1.99 2.16 1jmoA1 GLU 300 HG2 -0.01 0.09 -0.09 -0.04 2.34 2.30 1jmoA1 GLU 300 HG3 -0.00 -0.17 -0.24 -0.04 2.34 1.89 1jmoA1 VAL 301 H 0.02 0.28 0.30 -0.55 8.24 8.29 1jmoA1 VAL 301 HA 0.06 0.22 1.00 -0.75 4.13 4.66 1jmoA1 VAL 301 HB 0.02 0.06 -0.12 -0.04 2.12 2.04 1jmoA1 VAL 301 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1jmoA1 VAL 301 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.80 1jmoA1 VAL 302 H 0.13 0.58 0.36 -0.55 8.24 8.76 1jmoA1 VAL 302 HA 0.05 0.08 0.74 -0.75 4.13 4.25 1jmoA1 VAL 302 HB 0.06 0.02 -0.07 -0.04 2.12 2.08 1jmoA1 VAL 302 HG13 0.14 0.02 -0.04 -0.04 0.97 1.05 1jmoA1 VAL 302 HG23 0.03 0.04 -0.02 -0.04 0.95 0.97 1jmoA1 LYS 303 H 0.04 0.12 0.16 -0.55 8.42 8.19 1jmoA1 LYS 303 HA 0.07 0.20 0.59 -0.75 4.32 4.43 1jmoA1 LYS 303 HB2 0.03 -0.03 0.15 -0.04 1.87 1.98 1jmoA1 LYS 303 HB3 0.03 0.02 -0.04 -0.04 1.79 1.76 1jmoA1 LYS 303 HG2 0.03 -0.04 -0.04 -0.04 1.46 1.36 1jmoA1 LYS 303 HG3 0.02 0.02 -0.01 -0.04 1.46 1.44 1jmoA1 LYS 303 HD2 0.03 -0.02 -0.17 -0.04 1.69 1.49 1jmoA1 LYS 303 HD3 0.04 0.01 -0.38 -0.04 1.68 1.31 1jmoA1 LYS 303 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.85 1jmoA1 LYS 303 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 1jmoA1 VAL 304 H 0.08 0.58 0.42 -0.55 8.24 8.77 1jmoA1 VAL 304 HA 0.01 0.13 0.80 -0.75 4.13 4.32 1jmoA1 VAL 304 HB -0.02 0.04 0.02 -0.04 2.12 2.12 1jmoA1 VAL 304 HG13 -0.02 0.02 -0.30 -0.04 0.97 0.64 1jmoA1 VAL 304 HG23 0.10 0.04 -0.22 -0.04 0.95 0.83 1jmoA1 SER 305 H -0.01 0.17 0.12 -0.55 8.46 8.20 1jmoA1 SER 305 HA -0.04 0.07 0.45 -0.75 4.49 4.23 1jmoA1 SER 305 HB2 -0.03 0.01 0.18 -0.04 3.95 4.07 1jmoA1 SER 305 HB3 -0.03 0.02 -0.05 -0.04 3.93 3.82 1jmoA1 MET 306 H -0.18 0.84 0.36 -0.55 8.47 8.94 1jmoA1 MET 306 HA -0.12 0.08 0.84 -0.75 4.52 4.57 1jmoA1 MET 306 HB2 -0.13 -0.03 -0.10 -0.04 2.15 1.85 1jmoA1 MET 306 HB3 -0.60 0.07 0.06 -0.04 2.03 1.52 1jmoA1 MET 306 HG2 -0.37 -0.06 -0.17 -0.04 2.63 1.99 1jmoA1 MET 306 HG3 -0.17 0.17 -0.29 -0.04 2.56 2.23 1jmoA1 MET 306 HE3 -0.13 0.02 -0.20 -0.04 2.10 1.75 1jmoA1 MET 307 H -0.17 0.64 0.23 -0.55 8.47 8.62 1jmoA1 MET 307 HA -0.04 0.05 0.64 -0.75 4.52 4.43 1jmoA1 MET 307 HB2 -0.73 0.05 0.00 -0.04 2.15 1.43 1jmoA1 MET 307 HB3 -0.35 -0.04 -0.01 -0.04 2.03 1.58 1jmoA1 MET 307 HG2 -0.15 -0.06 -0.09 -0.04 2.63 2.29 1jmoA1 MET 307 HG3 -0.23 0.07 -0.01 -0.04 2.56 2.35 1jmoA1 MET 307 HE3 -0.58 0.03 -0.37 -0.04 2.10 1.15 1jmoA1 GLN 308 H 0.20 0.21 0.07 -0.55 8.47 8.40 1jmoA1 GLN 308 HA 0.21 0.41 0.97 -0.75 4.36 5.20 1jmoA1 GLN 308 HB2 0.23 0.03 -0.21 -0.04 2.15 2.15 1jmoA1 GLN 308 HB3 0.17 -0.01 -0.00 -0.04 2.02 2.14 1jmoA1 GLN 308 HG2 0.08 -0.03 -0.10 -0.04 2.40 2.32 1jmoA1 GLN 308 HG3 0.10 0.11 0.02 -0.04 2.39 2.57 1jmoA1 GLN 308 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 1jmoA1 GLN 308 HE22 0.04 -0.01 -0.11 -0.04 7.69 7.57 1jmoA1 THR 309 H 0.06 0.48 0.39 -0.55 8.28 8.67 1jmoA1 THR 309 HA -0.00 0.12 0.68 -0.75 4.39 4.43 1jmoA1 THR 309 HB -0.38 0.00 -0.13 -0.04 4.32 3.78 1jmoA1 THR 309 HG23 -0.62 0.00 -0.22 -0.04 1.22 0.34 1jmoA1 LYS 310 H -0.03 0.35 0.25 -0.55 8.42 8.43 1jmoA1 LYS 310 HA 0.07 0.29 1.05 -0.75 4.32 4.97 1jmoA1 LYS 310 HB2 0.01 -0.04 -0.14 -0.04 1.87 1.66 1jmoA1 LYS 310 HB3 -0.02 0.05 0.09 -0.04 1.79 1.86 1jmoA1 LYS 310 HG2 -0.03 -0.03 -0.12 -0.04 1.46 1.24 1jmoA1 LYS 310 HG3 0.01 0.01 -0.25 -0.04 1.46 1.19 1jmoA1 LYS 310 HD2 -0.00 -0.00 -0.09 -0.04 1.69 1.56 1jmoA1 LYS 310 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.54 1jmoA1 LYS 310 HE2 -0.01 -0.04 -0.14 -0.04 2.99 2.75 1jmoA1 LYS 310 HE3 0.00 0.01 -0.13 -0.04 2.99 2.83 1jmoA1 GLY 311 H -0.10 0.64 0.41 -0.55 8.43 8.83 1jmoA1 GLY 311 HA2 -0.27 0.06 0.43 -0.51 4.01 3.73 1jmoA1 GLY 311 HA3 -0.60 0.08 0.44 -0.51 4.01 3.42 1jmoA1 ASN 312 H -0.48 0.15 0.14 -0.55 8.53 7.80 1jmoA1 ASN 312 HA -0.25 0.22 0.52 -0.75 4.76 4.49 1jmoA1 ASN 312 HB2 -0.21 -0.02 0.16 -0.04 2.88 2.77 1jmoA1 ASN 312 HB3 -0.14 0.01 -0.11 -0.04 2.79 2.51 1jmoA1 ASN 312 HD21 -0.09 0.01 -0.03 -0.04 7.03 6.88 1jmoA1 ASN 312 HD22 -0.13 0.00 0.03 -0.04 7.74 7.60 1jmoA1 PHE 313 H -0.08 0.58 0.31 -0.55 8.34 8.60 1jmoA1 PHE 313 HA -0.07 0.12 0.99 -0.75 4.62 4.90 1jmoA1 PHE 313 HB2 -0.11 0.02 -0.00 -0.04 3.15 3.02 1jmoA1 PHE 313 HB3 -0.14 0.15 0.09 -0.04 3.06 3.12 1jmoA1 PHE 313 HD2 -0.12 0.03 -0.03 -0.04 7.28 7.12 1jmoA1 PHE 313 HE2 -0.21 -0.03 -0.12 -0.04 7.38 6.99 1jmoA1 PHE 313 HZ -0.36 0.08 -0.20 -0.04 7.32 6.80 1jmoA1 LEU 314 H 0.11 0.15 0.20 -0.55 8.37 8.28 1jmoA1 LEU 314 HA 0.04 0.23 0.48 -0.75 4.35 4.35 1jmoA1 LEU 314 HB2 0.04 -0.06 0.10 -0.04 1.64 1.69 1jmoA1 LEU 314 HB3 0.04 0.06 -0.10 -0.04 1.64 1.59 1jmoA1 LEU 314 HG 0.04 -0.06 -0.07 -0.04 1.64 1.51 1jmoA1 LEU 314 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 1jmoA1 LEU 314 HD23 0.03 0.03 -0.34 -0.04 0.89 0.57 1jmoA1 ALA 315 H 0.03 0.42 0.38 -0.55 8.40 8.69 1jmoA1 ALA 315 HA -0.04 0.18 0.71 -0.75 4.34 4.44 1jmoA1 ALA 315 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1jmoA1 ALA 316 H 0.04 0.64 0.41 -0.55 8.40 8.94 1jmoA1 ALA 316 HA 0.05 0.12 0.65 -0.75 4.34 4.41 1jmoA1 ALA 316 HB3 0.02 0.01 -0.20 -0.04 1.41 1.20 1jmoA1 ASN 317 H 0.04 0.27 0.15 -0.55 8.53 8.45 1jmoA1 ASN 317 HA 0.04 0.20 1.01 -0.75 4.76 5.26 1jmoA1 ASN 317 HB2 0.06 0.02 0.00 -0.04 2.88 2.92 1jmoA1 ASN 317 HB3 0.06 -0.02 0.16 -0.04 2.79 2.95 1jmoA1 ASN 317 HD21 0.01 -0.00 -0.09 -0.04 7.03 6.90 1jmoA1 ASN 317 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1jmoA1 ASP 318 H -0.07 0.84 0.27 -0.55 8.40 8.90 1jmoA1 ASP 318 HA 0.10 0.13 0.86 -0.75 4.63 4.97 1jmoA1 ASP 318 HB2 0.02 0.08 -0.07 -0.04 2.71 2.70 1jmoA1 ASP 318 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 1jmoA1 GLN 319 H 0.09 0.25 0.18 -0.55 8.47 8.44 1jmoA1 GLN 319 HA 0.10 0.14 0.54 -0.75 4.36 4.39 1jmoA1 GLN 319 HB2 0.07 0.04 0.13 -0.04 2.15 2.35 1jmoA1 GLN 319 HB3 0.06 0.03 -0.04 -0.04 2.02 2.03 1jmoA1 GLN 319 HG2 0.05 0.02 0.01 -0.04 2.40 2.43 1jmoA1 GLN 319 HG3 0.06 0.01 0.06 -0.04 2.39 2.49 1jmoA1 GLN 319 HE21 0.13 0.02 -0.10 -0.04 6.97 6.98 1jmoA1 GLN 319 HE22 0.15 -0.01 -0.01 -0.04 7.69 7.78 1jmoA1 GLU 320 H 0.09 0.06 -0.04 -0.55 8.60 8.16 1jmoA1 GLU 320 HA 0.05 0.13 0.43 -0.75 4.29 4.14 1jmoA1 GLU 320 HB2 0.09 -0.08 0.07 -0.04 2.09 2.13 1jmoA1 GLU 320 HB3 0.04 0.08 -0.07 -0.04 1.99 2.00 1jmoA1 GLU 320 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 1jmoA1 GLU 320 HG3 0.05 -0.05 0.04 -0.04 2.34 2.35 1jmoA1 LEU 321 H 0.13 0.01 -0.25 -0.55 8.37 7.72 1jmoA1 LEU 321 HA 0.06 0.24 0.70 -0.75 4.35 4.60 1jmoA1 LEU 321 HB2 0.26 -0.04 -0.11 -0.04 1.64 1.71 1jmoA1 LEU 321 HB3 0.14 0.05 0.01 -0.04 1.64 1.81 1jmoA1 LEU 321 HG 0.16 -0.11 -0.12 -0.04 1.64 1.53 1jmoA1 LEU 321 HD13 0.14 0.02 -0.11 -0.04 0.93 0.94 1jmoA1 LEU 321 HD23 0.03 0.04 -0.27 -0.04 0.89 0.65 1jmoA1 ASP 322 H 0.02 0.03 -0.68 -0.55 8.40 7.23 1jmoA1 ASP 322 HA -0.06 0.09 0.37 -0.75 4.63 4.27 1jmoA1 ASP 322 HB2 0.04 0.08 -0.15 -0.04 2.71 2.64 1jmoA1 ASP 322 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 1jmoA1 CYS 323 H -0.31 0.41 0.13 -0.55 8.50 8.19 1jmoA1 CYS 323 HA -0.65 0.08 0.80 -0.75 4.58 4.05 1jmoA1 CYS 323 HB2 -0.19 0.08 -0.27 -0.04 2.97 2.55 1jmoA1 CYS 323 HB3 -0.14 0.11 -0.27 -0.04 2.97 2.62 1jmoA1 ASP 324 H -0.15 0.82 0.31 -0.55 8.40 8.84 1jmoA1 ASP 324 HA -0.03 0.15 1.10 -0.75 4.63 5.10 1jmoA1 ASP 324 HB2 -0.18 0.05 0.14 -0.04 2.71 2.68 1jmoA1 ASP 324 HB3 -0.10 0.03 0.04 -0.04 2.70 2.62 1jmoA1 ILE 325 H -0.00 0.71 0.38 -0.55 8.25 8.79 1jmoA1 ILE 325 HA -0.12 0.45 1.19 -0.75 4.18 4.94 1jmoA1 ILE 325 HB -0.85 -0.07 -0.21 -0.04 1.89 0.73 1jmoA1 ILE 325 HG12 -0.29 0.11 -0.14 -0.04 1.49 1.13 1jmoA1 ILE 325 HG13 -0.37 -0.08 -0.20 -0.04 1.21 0.52 1jmoA1 ILE 325 HG23 -0.21 0.01 -0.09 -0.04 0.93 0.60 1jmoA1 ILE 325 HD13 -0.06 0.02 -0.46 -0.04 0.88 0.34 1jmoA1 LEU 326 H -0.23 0.68 0.38 -0.55 8.37 8.64 1jmoA1 LEU 326 HA -0.35 0.24 1.06 -0.75 4.35 4.55 1jmoA1 LEU 326 HB2 -2.35 -0.00 -0.07 -0.04 1.64 -0.83 1jmoA1 LEU 326 HB3 -0.99 -0.03 0.06 -0.04 1.64 0.63 1jmoA1 LEU 326 HG -0.48 -0.02 -0.41 -0.04 1.64 0.69 1jmoA1 LEU 326 HD13 -0.43 0.07 -0.01 -0.04 0.93 0.53 1jmoA1 LEU 326 HD23 -0.69 -0.01 -0.14 -0.04 0.89 -0.00 1jmoA1 GLN 327 H -0.15 0.67 0.26 -0.55 8.47 8.71 1jmoA1 GLN 327 HA -0.02 0.31 1.21 -0.75 4.36 5.10 1jmoA1 GLN 327 HB2 0.03 -0.01 -0.14 -0.04 2.15 1.99 1jmoA1 GLN 327 HB3 0.02 -0.06 0.09 -0.04 2.02 2.03 1jmoA1 GLN 327 HG2 0.08 -0.06 -0.34 -0.04 2.40 2.04 1jmoA1 GLN 327 HG3 0.10 0.05 -0.16 -0.04 2.39 2.34 1jmoA1 GLN 327 HE21 0.10 0.01 -0.12 -0.04 6.97 6.93 1jmoA1 GLN 327 HE22 0.09 -0.05 -0.17 -0.04 7.69 7.53 1jmoA1 LEU 328 H 0.00 0.78 0.33 -0.55 8.37 8.93 1jmoA1 LEU 328 HA -0.15 0.13 0.92 -0.75 4.35 4.50 1jmoA1 LEU 328 HB2 -0.11 0.04 0.10 -0.04 1.64 1.63 1jmoA1 LEU 328 HB3 -0.17 -0.01 -0.07 -0.04 1.64 1.35 1jmoA1 LEU 328 HG -0.86 0.03 -0.06 -0.04 1.64 0.71 1jmoA1 LEU 328 HD13 -0.67 0.02 -0.27 -0.04 0.93 -0.02 1jmoA1 LEU 328 HD23 -0.51 0.01 -0.14 -0.04 0.89 0.20 1jmoA1 GLU 329 H 0.12 0.17 0.17 -0.55 8.60 8.51 1jmoA1 GLU 329 HA 0.17 0.12 0.78 -0.75 4.29 4.61 1jmoA1 GLU 329 HB2 0.14 0.02 0.16 -0.04 2.09 2.37 1jmoA1 GLU 329 HB3 0.16 -0.05 -0.00 -0.04 1.99 2.06 1jmoA1 GLU 329 HG2 0.08 -0.01 -0.00 -0.04 2.34 2.37 1jmoA1 GLU 329 HG3 0.12 0.07 0.02 -0.04 2.34 2.52 1jmoA1 TYR 330 H 0.28 0.69 0.46 -0.55 8.29 9.17 1jmoA1 TYR 330 HA 0.17 0.12 0.79 -0.75 4.56 4.88 1jmoA1 TYR 330 HB2 0.09 0.17 -0.02 -0.04 3.06 3.25 1jmoA1 TYR 330 HB3 0.05 0.07 -0.06 -0.04 2.98 3.00 1jmoA1 TYR 330 HD2 -0.17 0.00 -0.45 -0.04 7.15 6.49 1jmoA1 TYR 330 HE2 -0.77 0.07 -0.22 -0.04 6.85 5.88 1jmoA1 VAL 331 H 0.25 0.80 0.30 -0.55 8.24 9.04 1jmoA1 VAL 331 HA 0.17 -0.04 0.53 -0.75 4.13 4.04 1jmoA1 VAL 331 HB 0.14 0.04 0.18 -0.04 2.12 2.44 1jmoA1 VAL 331 HG13 0.12 0.01 0.01 -0.04 0.97 1.07 1jmoA1 VAL 331 HG23 0.14 0.02 -0.02 -0.04 0.95 1.05 1jmoA1 GLY 332 H 0.17 0.06 0.27 -0.55 8.43 8.38 1jmoA1 GLY 332 HA2 0.26 0.15 0.39 -0.51 4.01 4.31 1jmoA1 GLY 332 HA3 0.42 0.14 0.69 -0.51 4.01 4.75 1jmoA1 GLY 333 H 0.14 0.13 0.14 -0.55 8.43 8.30 1jmoA1 GLY 333 HA2 0.07 0.01 0.36 -0.51 4.01 3.94 1jmoA1 GLY 333 HA3 0.06 0.06 0.49 -0.51 4.01 4.12 1jmoA1 ILE 334 H 0.14 0.28 -0.20 -0.55 8.25 7.92 1jmoA1 ILE 334 HA 0.10 0.19 1.14 -0.75 4.18 4.85 1jmoA1 ILE 334 HB -0.02 0.05 -0.04 -0.04 1.89 1.84 1jmoA1 ILE 334 HG12 -0.01 0.05 -0.24 -0.04 1.49 1.25 1jmoA1 ILE 334 HG13 0.25 -0.07 -0.29 -0.04 1.21 1.07 1jmoA1 ILE 334 HG23 -0.25 0.01 -0.22 -0.04 0.93 0.43 1jmoA1 ILE 334 HD13 -0.56 -0.01 -0.16 -0.04 0.88 0.12 1jmoA1 SER 335 H 0.21 0.52 0.32 -0.55 8.46 8.96 1jmoA1 SER 335 HA 0.24 0.14 1.00 -0.75 4.49 5.13 1jmoA1 SER 335 HB2 0.16 0.10 -0.12 -0.04 3.95 4.05 1jmoA1 SER 335 HB3 0.17 -0.05 -0.22 -0.04 3.93 3.79 1jmoA1 MET 336 H 0.18 0.77 0.35 -0.55 8.47 9.23 1jmoA1 MET 336 HA 0.32 0.21 0.96 -0.75 4.52 5.26 1jmoA1 MET 336 HB2 0.32 -0.04 -0.04 -0.04 2.15 2.36 1jmoA1 MET 336 HB3 0.25 -0.02 0.11 -0.04 2.03 2.33 1jmoA1 MET 336 HG2 0.30 0.02 -0.39 -0.04 2.63 2.51 1jmoA1 MET 336 HG3 0.47 -0.03 -0.16 -0.04 2.56 2.81 1jmoA1 MET 336 HE3 0.19 -0.01 -0.16 -0.04 2.10 2.08 1jmoA1 LEU 337 H 0.31 0.83 0.40 -0.55 8.37 9.36 1jmoA1 LEU 337 HA 0.11 0.25 1.00 -0.75 4.35 4.96 1jmoA1 LEU 337 HB2 0.31 -0.01 0.02 -0.04 1.64 1.92 1jmoA1 LEU 337 HB3 0.30 -0.12 0.15 -0.04 1.64 1.93 1jmoA1 LEU 337 HG 0.11 0.05 -0.18 -0.04 1.64 1.59 1jmoA1 LEU 337 HD13 0.11 0.02 -0.17 -0.04 0.93 0.85 1jmoA1 LEU 337 HD23 0.37 -0.02 -0.13 -0.04 0.89 1.07 1jmoA1 ILE 338 H -0.02 0.86 0.37 -0.55 8.25 8.90 1jmoA1 ILE 338 HA 0.25 0.25 1.06 -0.75 4.18 4.98 1jmoA1 ILE 338 HB -0.19 -0.06 0.13 -0.04 1.89 1.73 1jmoA1 ILE 338 HG12 0.16 0.02 -0.16 -0.04 1.49 1.48 1jmoA1 ILE 338 HG13 0.03 -0.06 -0.27 -0.04 1.21 0.88 1jmoA1 ILE 338 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.71 1jmoA1 ILE 338 HD13 -0.17 0.00 -0.12 -0.04 0.88 0.54 1jmoA1 VAL 339 H 0.21 0.74 0.34 -0.55 8.24 8.98 1jmoA1 VAL 339 HA -0.10 0.31 1.12 -0.75 4.13 4.70 1jmoA1 VAL 339 HB 0.05 -0.06 0.10 -0.04 2.12 2.17 1jmoA1 VAL 339 HG13 -0.25 -0.01 -0.22 -0.04 0.97 0.45 1jmoA1 VAL 339 HG23 -0.12 -0.00 -0.28 -0.04 0.95 0.50 1jmoA1 VAL 340 H 0.01 0.71 0.29 -0.55 8.24 8.70 1jmoA1 VAL 340 HA 0.11 0.28 1.10 -0.75 4.13 4.87 1jmoA1 VAL 340 HB -0.05 -0.10 0.12 -0.04 2.12 2.04 1jmoA1 VAL 340 HG13 0.01 0.10 -0.08 -0.04 0.97 0.97 1jmoA1 VAL 340 HG23 0.12 0.00 -0.20 -0.04 0.95 0.84 1jmoA1 PRO 341 HA -0.12 0.07 0.65 -0.51 4.44 4.53 1jmoA1 PRO 341 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 1jmoA1 PRO 341 HB3 0.01 0.06 -0.03 -0.04 2.02 2.02 1jmoA1 PRO 341 HG2 0.03 0.04 -0.05 -0.04 2.03 2.01 1jmoA1 PRO 341 HG3 0.05 -0.06 -0.06 -0.04 2.03 1.92 1jmoA1 PRO 341 HD2 0.08 0.36 0.31 -0.04 3.68 4.40 1jmoA1 PRO 341 HD3 0.05 0.06 0.07 -0.04 3.65 3.79 1jmoA1 HIS 342 H -0.16 0.71 0.42 -0.55 8.41 8.83 1jmoA1 HIS 342 HA -0.05 0.07 0.42 -0.75 4.63 4.32 1jmoA1 HIS 342 HB2 -0.01 0.02 0.15 -0.04 3.26 3.38 1jmoA1 HIS 342 HB3 -0.02 -0.04 0.00 -0.04 3.20 3.09 1jmoA1 HIS 342 HD2 -0.08 0.07 -0.12 -0.04 6.97 6.79 1jmoA1 HIS 342 HE1 -0.01 -0.03 -0.19 -0.04 7.75 7.47 1jmoA1 LYS 343 H 0.07 0.15 -0.02 -0.55 8.42 8.06 1jmoA1 LYS 343 HA 0.03 0.22 0.85 -0.75 4.32 4.67 1jmoA1 LYS 343 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 1jmoA1 LYS 343 HB3 0.03 -0.09 0.05 -0.04 1.79 1.74 1jmoA1 LYS 343 HG2 0.04 0.09 -0.08 -0.04 1.46 1.47 1jmoA1 LYS 343 HG3 0.08 0.01 -0.06 -0.04 1.46 1.44 1jmoA1 LYS 343 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.61 1jmoA1 LYS 343 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1jmoA1 LYS 343 HE2 0.05 0.03 -0.01 -0.04 2.99 3.02 1jmoA1 LYS 343 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 1jmoA1 MET 344 H 0.02 0.22 0.14 -0.55 8.47 8.30 1jmoA1 MET 344 HA 0.03 0.23 0.42 -0.75 4.52 4.44 1jmoA1 MET 344 HB2 0.02 -0.09 0.09 -0.04 2.15 2.12 1jmoA1 MET 344 HB3 0.02 0.06 0.09 -0.04 2.03 2.16 1jmoA1 MET 344 HG2 -0.01 0.14 0.01 -0.04 2.63 2.73 1jmoA1 MET 344 HG3 -0.00 -0.00 0.06 -0.04 2.56 2.57 1jmoA1 MET 344 HE3 -0.03 0.00 -0.28 -0.04 2.10 1.75 1jmoA1 SER 345 H 0.03 0.07 -0.25 -0.55 8.46 7.76 1jmoA1 SER 345 HA 0.03 0.14 0.58 -0.75 4.49 4.48 1jmoA1 SER 345 HB2 0.02 0.03 0.14 -0.04 3.95 4.11 1jmoA1 SER 345 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 1jmoA1 GLY 346 H 0.03 0.56 -0.69 -0.55 8.43 7.79 1jmoA1 GLY 346 HA2 0.03 0.09 0.66 -0.51 4.01 4.27 1jmoA1 GLY 346 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 1jmoA1 MET 347 H 0.04 0.29 -0.32 -0.55 8.47 7.93 1jmoA1 MET 347 HA 0.05 0.12 0.50 -0.75 4.52 4.43 1jmoA1 MET 347 HB2 0.05 0.14 0.11 -0.04 2.15 2.41 1jmoA1 MET 347 HB3 0.05 -0.01 0.13 -0.04 2.03 2.15 1jmoA1 MET 347 HG2 0.06 0.08 -0.04 -0.04 2.63 2.70 1jmoA1 MET 347 HG3 0.07 -0.06 -0.24 -0.04 2.56 2.29 1jmoA1 MET 347 HE3 0.08 0.05 -0.23 -0.04 2.10 1.96 1jmoA1 LYS 348 H 0.03 0.18 -0.09 -0.55 8.42 7.99 1jmoA1 LYS 348 HA 0.04 0.09 0.33 -0.75 4.32 4.03 1jmoA1 LYS 348 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 1jmoA1 LYS 348 HB3 0.02 0.04 -0.02 -0.04 1.79 1.79 1jmoA1 LYS 348 HG2 0.01 0.04 0.03 -0.04 1.46 1.51 1jmoA1 LYS 348 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1jmoA1 LYS 348 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 1jmoA1 LYS 348 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1jmoA1 LYS 348 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1jmoA1 LYS 348 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1jmoA1 THR 349 H 0.03 0.14 -0.38 -0.55 8.28 7.51 1jmoA1 THR 349 HA 0.02 0.09 0.44 -0.75 4.39 4.19 1jmoA1 THR 349 HB 0.02 0.01 0.02 -0.04 4.32 4.33 1jmoA1 THR 349 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 1jmoA1 LEU 350 H 0.04 0.31 -0.29 -0.55 8.37 7.88 1jmoA1 LEU 350 HA 0.07 0.02 0.40 -0.75 4.35 4.08 1jmoA1 LEU 350 HB2 0.05 0.17 0.16 -0.04 1.64 1.98 1jmoA1 LEU 350 HB3 0.06 0.10 0.20 -0.04 1.64 1.97 1jmoA1 LEU 350 HG 0.08 0.00 -0.10 -0.04 1.64 1.58 1jmoA1 LEU 350 HD13 0.11 -0.02 -0.30 -0.04 0.93 0.67 1jmoA1 LEU 350 HD23 0.24 -0.01 -0.09 -0.04 0.89 1.00 1jmoA1 GLU 351 H 0.06 0.64 -0.03 -0.55 8.60 8.72 1jmoA1 GLU 351 HA 0.04 -0.02 0.32 -0.75 4.29 3.88 1jmoA1 GLU 351 HB2 0.09 0.09 0.05 -0.04 2.09 2.28 1jmoA1 GLU 351 HB3 0.25 -0.02 -0.04 -0.04 1.99 2.14 1jmoA1 GLU 351 HG2 0.21 -0.06 -0.04 -0.04 2.34 2.42 1jmoA1 GLU 351 HG3 0.10 0.15 0.02 -0.04 2.34 2.58 1jmoA1 ALA 352 H 0.03 0.32 -0.46 -0.55 8.40 7.75 1jmoA1 ALA 352 HA 0.02 0.04 0.40 -0.75 4.34 4.05 1jmoA1 ALA 352 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1jmoA1 GLN 353 H -0.01 0.41 -0.35 -0.55 8.47 7.97 1jmoA1 GLN 353 HA -0.04 0.19 0.91 -0.75 4.36 4.66 1jmoA1 GLN 353 HB2 -0.02 0.09 0.04 -0.04 2.15 2.23 1jmoA1 GLN 353 HB3 -0.05 -0.14 0.10 -0.04 2.02 1.88 1jmoA1 GLN 353 HG2 -0.02 -0.05 -0.07 -0.04 2.40 2.23 1jmoA1 GLN 353 HG3 -0.01 -0.02 -0.29 -0.04 2.39 2.03 1jmoA1 GLN 353 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1jmoA1 GLN 353 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 1jmoA1 LEU 354 H -0.11 0.34 -0.20 -0.55 8.37 7.85 1jmoA1 LEU 354 HA -0.38 -0.08 0.46 -0.75 4.35 3.60 1jmoA1 LEU 354 HB2 -0.22 0.13 0.06 -0.04 1.64 1.57 1jmoA1 LEU 354 HB3 -0.41 0.07 0.10 -0.04 1.64 1.35 1jmoA1 LEU 354 HG -1.82 -0.05 -0.21 -0.04 1.64 -0.48 1jmoA1 LEU 354 HD13 -0.37 -0.03 -0.05 -0.04 0.93 0.43 1jmoA1 LEU 354 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 1jmoA1 THR 355 H -0.42 0.13 0.28 -0.55 8.28 7.71 1jmoA1 THR 355 HA 0.12 0.26 0.65 -0.75 4.39 4.66 1jmoA1 THR 355 HB 0.00 -0.00 0.15 -0.04 4.32 4.43 1jmoA1 THR 355 HG23 -0.05 0.10 -0.32 -0.04 1.22 0.91 1jmoA1 PRO 356 HA 0.20 0.09 0.44 -0.51 4.44 4.65 1jmoA1 PRO 356 HB2 0.07 0.00 0.05 -0.04 2.28 2.36 1jmoA1 PRO 356 HB3 0.11 0.07 0.10 -0.04 2.02 2.26 1jmoA1 PRO 356 HG2 0.08 0.13 0.11 -0.04 2.03 2.32 1jmoA1 PRO 356 HG3 0.18 0.02 -0.06 -0.04 2.03 2.13 1jmoA1 PRO 356 HD2 0.08 0.11 0.22 -0.04 3.68 4.05 1jmoA1 PRO 356 HD3 0.31 0.22 0.16 -0.04 3.65 4.31 1jmoA1 ARG 357 H -0.03 0.18 -0.16 -0.55 8.46 7.89 1jmoA1 ARG 357 HA -0.05 0.09 0.39 -0.75 4.34 4.02 1jmoA1 ARG 357 HB2 -0.04 0.05 0.08 -0.04 1.90 1.94 1jmoA1 ARG 357 HB3 -0.08 0.01 0.03 -0.04 1.80 1.72 1jmoA1 ARG 357 HG2 -0.08 -0.00 -0.20 -0.04 1.67 1.35 1jmoA1 ARG 357 HG3 -0.04 -0.01 0.00 -0.04 1.67 1.59 1jmoA1 ARG 357 HD2 -0.05 0.02 -0.05 -0.04 3.22 3.10 1jmoA1 ARG 357 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 1jmoA1 VAL 358 H -0.24 0.12 -0.25 -0.55 8.24 7.32 1jmoA1 VAL 358 HA -0.42 0.06 0.38 -0.75 4.13 3.39 1jmoA1 VAL 358 HB -0.60 -0.03 0.20 -0.04 2.12 1.65 1jmoA1 VAL 358 HG13 -1.48 0.01 -0.20 -0.04 0.97 -0.74 1jmoA1 VAL 358 HG23 -0.27 0.06 0.04 -0.04 0.95 0.74 1jmoA1 VAL 359 H -0.37 0.43 -0.16 -0.55 8.24 7.59 1jmoA1 VAL 359 HA -0.31 0.02 0.30 -0.75 4.13 3.38 1jmoA1 VAL 359 HB -0.00 0.11 0.08 -0.04 2.12 2.27 1jmoA1 VAL 359 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.80 1jmoA1 VAL 359 HG23 0.02 0.04 -0.05 -0.04 0.95 0.93 1jmoA1 GLU 360 H -0.11 0.50 -0.21 -0.55 8.60 8.24 1jmoA1 GLU 360 HA -0.03 0.03 0.44 -0.75 4.29 3.98 1jmoA1 GLU 360 HB2 -0.03 0.02 0.08 -0.04 2.09 2.11 1jmoA1 GLU 360 HB3 -0.04 0.06 0.10 -0.04 1.99 2.07 1jmoA1 GLU 360 HG2 -0.00 0.00 -0.15 -0.04 2.34 2.15 1jmoA1 GLU 360 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1jmoA1 ARG 361 H -0.13 0.52 -0.20 -0.55 8.46 8.10 1jmoA1 ARG 361 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1jmoA1 ARG 361 HB2 -0.09 0.05 0.11 -0.04 1.90 1.93 1jmoA1 ARG 361 HB3 -0.19 0.13 0.16 -0.04 1.80 1.86 1jmoA1 ARG 361 HG2 0.07 -0.02 -0.14 -0.04 1.67 1.54 1jmoA1 ARG 361 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 1jmoA1 ARG 361 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 1jmoA1 ARG 361 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.10 1jmoA1 TRP 362 H -0.05 0.57 -0.16 -0.55 7.97 7.78 1jmoA1 TRP 362 HA 0.02 -0.02 0.26 -0.75 4.62 4.13 1jmoA1 TRP 362 HB2 0.01 0.12 0.05 -0.04 3.23 3.36 1jmoA1 TRP 362 HB3 0.02 -0.04 -0.18 -0.04 3.23 3.00 1jmoA1 TRP 362 HD1 0.01 -0.04 -0.14 -0.04 7.22 7.00 1jmoA1 TRP 362 HE1 -0.02 -0.11 -0.12 -0.04 10.20 9.91 1jmoA1 TRP 362 HE3 0.03 0.02 -0.13 -0.04 7.59 7.46 1jmoA1 TRP 362 HZ2 -0.04 0.01 -0.16 -0.04 7.44 7.20 1jmoA1 TRP 362 HZ3 -0.01 -0.00 -0.16 -0.04 7.13 6.92 1jmoA1 TRP 362 HH2 -0.07 0.04 -0.15 -0.04 7.19 6.96 1jmoA1 GLN 363 H 0.18 0.56 -0.21 -0.55 8.47 8.45 1jmoA1 GLN 363 HA 0.12 -0.02 0.30 -0.75 4.36 4.01 1jmoA1 GLN 363 HB2 0.04 0.09 0.15 -0.04 2.15 2.38 1jmoA1 GLN 363 HB3 0.04 -0.04 -0.05 -0.04 2.02 1.93 1jmoA1 GLN 363 HG2 0.05 -0.07 -0.06 -0.04 2.40 2.28 1jmoA1 GLN 363 HG3 0.11 0.06 -0.01 -0.04 2.39 2.51 1jmoA1 GLN 363 HE21 -0.47 -0.03 -0.14 -0.04 6.97 6.29 1jmoA1 GLN 363 HE22 -0.17 -0.03 -0.13 -0.04 7.69 7.31 1jmoA1 LYS 364 H 0.07 0.52 -0.19 -0.55 8.42 8.26 1jmoA1 LYS 364 HA 0.05 0.03 0.44 -0.75 4.32 4.09 1jmoA1 LYS 364 HB2 0.05 0.08 0.11 -0.04 1.87 2.06 1jmoA1 LYS 364 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 1jmoA1 LYS 364 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 1jmoA1 LYS 364 HG3 0.03 0.11 0.05 -0.04 1.46 1.62 1jmoA1 LYS 364 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1jmoA1 LYS 364 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1jmoA1 LYS 364 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.93 1jmoA1 LYS 364 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1jmoA1 SER 365 H 0.11 0.36 -0.32 -0.55 8.46 8.06 1jmoA1 SER 365 HA 0.06 0.06 0.51 -0.75 4.49 4.37 1jmoA1 SER 365 HB2 0.09 -0.10 0.12 -0.04 3.95 4.01 1jmoA1 SER 365 HB3 0.11 0.00 0.08 -0.04 3.93 4.08 1jmoA1 MET 366 H 0.08 0.29 -0.44 -0.55 8.47 7.86 1jmoA1 MET 366 HA 0.05 0.15 0.53 -0.75 4.52 4.50 1jmoA1 MET 366 HB2 0.06 0.09 -0.01 -0.04 2.15 2.24 1jmoA1 MET 366 HB3 0.04 -0.17 -0.09 -0.04 2.03 1.77 1jmoA1 MET 366 HG2 0.03 -0.07 -0.45 -0.04 2.63 2.10 1jmoA1 MET 366 HG3 0.09 0.34 -0.16 -0.04 2.56 2.79 1jmoA1 MET 366 HE3 0.08 0.02 -0.15 -0.04 2.10 2.01 1jmoA1 THR 367 H 0.04 0.52 0.42 -0.55 8.28 8.71 1jmoA1 THR 367 HA 0.03 0.14 0.91 -0.75 4.39 4.72 1jmoA1 THR 367 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1jmoA1 THR 367 HG23 0.03 0.04 -0.13 -0.04 1.22 1.12 1jmoA1 ASN 368 H 0.02 0.13 0.14 -0.55 8.53 8.27 1jmoA1 ASN 368 HA 0.01 0.20 0.49 -0.75 4.76 4.71 1jmoA1 ASN 368 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 1jmoA1 ASN 368 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.76 1jmoA1 ASN 368 HD21 -0.06 0.02 -0.12 -0.04 7.03 6.82 1jmoA1 ASN 368 HD22 -0.03 -0.02 -0.10 -0.04 7.74 7.54 1jmoA1 ARG 369 H -0.00 0.52 0.25 -0.55 8.46 8.68 1jmoA1 ARG 369 HA -0.02 0.02 0.60 -0.75 4.34 4.19 1jmoA1 ARG 369 HB2 0.03 0.04 -0.07 -0.04 1.90 1.85 1jmoA1 ARG 369 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 1jmoA1 ARG 369 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1jmoA1 ARG 369 HG3 0.02 -0.04 -0.96 -0.04 1.67 0.65 1jmoA1 ARG 369 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.08 1jmoA1 ARG 369 HD3 0.03 0.02 -0.13 -0.04 3.22 3.11 1jmoA1 THR 370 H -0.03 0.09 0.14 -0.55 8.28 7.93 1jmoA1 THR 370 HA -0.12 0.17 0.42 -0.75 4.39 4.11 1jmoA1 THR 370 HB -0.03 -0.03 0.13 -0.04 4.32 4.36 1jmoA1 THR 370 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.95 1jmoA1 ARG 371 H -0.03 0.67 0.52 -0.55 8.46 9.08 1jmoA1 ARG 371 HA 0.04 0.14 0.66 -0.75 4.34 4.43 1jmoA1 ARG 371 HB2 0.10 -0.00 -0.00 -0.04 1.90 1.95 1jmoA1 ARG 371 HB3 0.07 0.05 -0.27 -0.04 1.80 1.61 1jmoA1 ARG 371 HG2 0.31 -0.03 0.01 -0.04 1.67 1.92 1jmoA1 ARG 371 HG3 0.18 -0.02 -0.22 -0.04 1.67 1.57 1jmoA1 ARG 371 HD2 0.09 0.37 0.06 -0.04 3.22 3.70 1jmoA1 ARG 371 HD3 0.18 -0.07 -0.08 -0.04 3.22 3.22 1jmoA1 GLU 372 H 0.06 0.40 0.35 -0.55 8.60 8.86 1jmoA1 GLU 372 HA 0.07 0.27 1.07 -0.75 4.29 4.95 1jmoA1 GLU 372 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 1jmoA1 GLU 372 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1jmoA1 GLU 372 HG2 0.02 0.03 -0.03 -0.04 2.34 2.33 1jmoA1 GLU 372 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 1jmoA1 VAL 373 H 0.04 0.67 0.38 -0.55 8.24 8.78 1jmoA1 VAL 373 HA 0.04 0.25 1.09 -0.75 4.13 4.76 1jmoA1 VAL 373 HB -0.26 -0.04 0.00 -0.04 2.12 1.78 1jmoA1 VAL 373 HG13 -0.18 -0.00 -0.25 -0.04 0.97 0.50 1jmoA1 VAL 373 HG23 -0.36 0.00 -0.24 -0.04 0.95 0.31 1jmoA1 LEU 374 H 0.03 0.63 0.30 -0.55 8.37 8.79 1jmoA1 LEU 374 HA 0.03 0.38 1.00 -0.75 4.35 5.01 1jmoA1 LEU 374 HB2 -0.06 -0.14 0.21 -0.04 1.64 1.60 1jmoA1 LEU 374 HB3 -0.15 0.05 -0.05 -0.04 1.64 1.44 1jmoA1 LEU 374 HG -0.05 -0.05 -0.12 -0.04 1.64 1.38 1jmoA1 LEU 374 HD13 0.03 0.03 -0.12 -0.04 0.93 0.83 1jmoA1 LEU 374 HD23 0.05 0.04 -0.38 -0.04 0.89 0.56 1jmoA1 LEU 375 H -0.09 0.57 0.12 -0.55 8.37 8.42 1jmoA1 LEU 375 HA -0.14 0.22 0.90 -0.75 4.35 4.58 1jmoA1 LEU 375 HB2 -0.16 -0.05 -0.20 -0.04 1.64 1.18 1jmoA1 LEU 375 HB3 -0.43 -0.06 -0.06 -0.04 1.64 1.04 1jmoA1 LEU 375 HG -0.07 0.25 -0.28 -0.04 1.64 1.50 1jmoA1 LEU 375 HD13 -0.19 -0.00 -0.02 -0.04 0.93 0.67 1jmoA1 LEU 375 HD23 -0.18 -0.04 -0.16 -0.04 0.89 0.48 1jmoA1 PRO 376 HA -0.05 0.10 0.77 -0.51 4.44 4.76 1jmoA1 PRO 376 HB2 0.03 0.10 0.00 -0.04 2.28 2.37 1jmoA1 PRO 376 HB3 0.07 -0.01 0.02 -0.04 2.02 2.07 1jmoA1 PRO 376 HG2 0.21 -0.04 0.02 -0.04 2.03 2.17 1jmoA1 PRO 376 HG3 0.22 0.04 0.01 -0.04 2.03 2.27 1jmoA1 PRO 376 HD2 -0.12 -0.00 0.23 -0.04 3.68 3.75 1jmoA1 PRO 376 HD3 0.02 0.45 0.19 -0.04 3.65 4.27 1jmoA1 LYS 377 H -0.04 0.31 0.29 -0.55 8.42 8.42 1jmoA1 LYS 377 HA -0.09 0.09 0.60 -0.75 4.32 4.16 1jmoA1 LYS 377 HB2 -0.09 0.10 0.23 -0.04 1.87 2.07 1jmoA1 LYS 377 HB3 -0.11 -0.14 0.13 -0.04 1.79 1.64 1jmoA1 LYS 377 HG2 -0.05 0.19 0.17 -0.04 1.46 1.73 1jmoA1 LYS 377 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 1jmoA1 LYS 377 HD2 -0.06 -0.04 -0.02 -0.04 1.69 1.52 1jmoA1 LYS 377 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 1jmoA1 LYS 377 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 1jmoA1 LYS 377 HE3 -0.05 0.02 0.08 -0.04 2.99 2.99 1jmoA1 PHE 378 H -0.38 0.43 0.39 -0.55 8.34 8.24 1jmoA1 PHE 378 HA -0.08 0.16 0.51 -0.75 4.62 4.47 1jmoA1 PHE 378 HB2 -0.09 -0.01 0.11 -0.04 3.15 3.12 1jmoA1 PHE 378 HB3 -0.08 0.15 -0.16 -0.04 3.06 2.92 1jmoA1 PHE 378 HD2 -0.07 0.16 -0.33 -0.04 7.28 7.00 1jmoA1 PHE 378 HE2 -0.16 -0.01 -0.15 -0.04 7.38 7.02 1jmoA1 PHE 378 HZ -0.72 -0.05 -0.17 -0.04 7.32 6.33 1jmoA1 LYS 379 H 0.11 0.36 0.12 -0.55 8.42 8.46 1jmoA1 LYS 379 HA -0.17 0.26 0.97 -0.75 4.32 4.62 1jmoA1 LYS 379 HB2 -0.10 -0.03 -0.06 -0.04 1.87 1.64 1jmoA1 LYS 379 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 1jmoA1 LYS 379 HG2 -0.06 -0.00 -0.27 -0.04 1.46 1.08 1jmoA1 LYS 379 HG3 -0.14 0.11 0.03 -0.04 1.46 1.42 1jmoA1 LYS 379 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.52 1jmoA1 LYS 379 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1jmoA1 LYS 379 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1jmoA1 LYS 379 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.82 1jmoA1 LEU 380 H -0.13 0.39 0.27 -0.55 8.37 8.35 1jmoA1 LEU 380 HA 0.01 0.21 0.98 -0.75 4.35 4.79 1jmoA1 LEU 380 HB2 -0.23 -0.05 0.08 -0.04 1.64 1.40 1jmoA1 LEU 380 HB3 -0.02 -0.00 -0.10 -0.04 1.64 1.48 1jmoA1 LEU 380 HG 0.08 -0.01 -0.10 -0.04 1.64 1.57 1jmoA1 LEU 380 HD13 0.13 0.02 -0.21 -0.04 0.93 0.83 1jmoA1 LEU 380 HD23 0.23 0.00 -0.16 -0.04 0.89 0.92 1jmoA1 GLU 381 H 0.01 0.60 0.12 -0.55 8.60 8.77 1jmoA1 GLU 381 HA 0.03 0.26 0.97 -0.75 4.29 4.79 1jmoA1 GLU 381 HB2 -0.00 -0.04 0.18 -0.04 2.09 2.19 1jmoA1 GLU 381 HB3 0.01 0.02 0.07 -0.04 1.99 2.04 1jmoA1 GLU 381 HG2 -0.02 0.09 -0.33 -0.04 2.34 2.04 1jmoA1 GLU 381 HG3 -0.01 -0.00 -0.32 -0.04 2.34 1.96 1jmoA1 LYS 382 H 0.07 0.55 0.31 -0.55 8.42 8.80 1jmoA1 LYS 382 HA -0.17 0.22 1.10 -0.75 4.32 4.71 1jmoA1 LYS 382 HB2 -0.11 0.05 0.17 -0.04 1.87 1.94 1jmoA1 LYS 382 HB3 -1.00 -0.05 0.13 -0.04 1.79 0.83 1jmoA1 LYS 382 HG2 0.14 -0.05 -0.22 -0.04 1.46 1.28 1jmoA1 LYS 382 HG3 0.21 -0.18 0.03 -0.04 1.46 1.47 1jmoA1 LYS 382 HD2 -0.07 -0.03 0.05 -0.04 1.69 1.61 1jmoA1 LYS 382 HD3 -0.06 0.24 -0.01 -0.04 1.68 1.81 1jmoA1 LYS 382 HE2 0.07 0.04 -0.16 -0.04 2.99 2.91 1jmoA1 LYS 382 HE3 0.13 0.08 -0.29 -0.04 2.99 2.87 1jmoA1 ASN 383 H -0.44 0.20 0.10 -0.55 8.53 7.85 1jmoA1 ASN 383 HA -0.12 0.13 0.81 -0.75 4.76 4.83 1jmoA1 ASN 383 HB2 -0.06 0.06 -0.16 -0.04 2.88 2.67 1jmoA1 ASN 383 HB3 -0.08 -0.03 0.16 -0.04 2.79 2.81 1jmoA1 ASN 383 HD21 0.00 0.03 -0.06 -0.04 7.03 6.97 1jmoA1 ASN 383 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1jmoA1 TYR 384 H -0.00 0.68 0.31 -0.55 8.29 8.73 1jmoA1 TYR 384 HA 0.01 0.24 1.08 -0.75 4.56 5.13 1jmoA1 TYR 384 HB2 0.03 -0.01 0.08 -0.04 3.06 3.11 1jmoA1 TYR 384 HB3 -0.03 -0.02 0.04 -0.04 2.98 2.92 1jmoA1 TYR 384 HD2 0.06 0.03 0.04 -0.04 7.15 7.24 1jmoA1 TYR 384 HE2 0.04 0.23 0.04 -0.04 6.85 7.12 1jmoA1 ASN 385 H 0.11 0.28 0.16 -0.55 8.53 8.53 1jmoA1 ASN 385 HA 0.09 0.27 0.81 -0.75 4.76 5.18 1jmoA1 ASN 385 HB2 0.04 0.09 0.07 -0.04 2.88 3.05 1jmoA1 ASN 385 HB3 0.02 0.03 0.28 -0.04 2.79 3.07 1jmoA1 ASN 385 HD21 -0.00 0.30 0.21 -0.04 7.03 7.49 1jmoA1 ASN 385 HD22 0.00 0.04 0.10 -0.04 7.74 7.84 1jmoA1 LEU 386 H -0.09 0.67 0.18 -0.55 8.37 8.58 1jmoA1 LEU 386 HA -0.18 0.13 0.53 -0.75 4.35 4.06 1jmoA1 LEU 386 HB2 -0.80 0.03 0.02 -0.04 1.64 0.85 1jmoA1 LEU 386 HB3 -0.39 -0.02 0.09 -0.04 1.64 1.28 1jmoA1 LEU 386 HG -0.30 0.09 -0.05 -0.04 1.64 1.34 1jmoA1 LEU 386 HD13 -0.93 0.00 -0.07 -0.04 0.93 -0.11 1jmoA1 LEU 386 HD23 -0.24 0.01 -0.09 -0.04 0.89 0.53 1jmoA1 VAL 387 H -0.09 0.05 -0.32 -0.55 8.24 7.33 1jmoA1 VAL 387 HA -0.63 0.06 0.26 -0.75 4.13 3.06 1jmoA1 VAL 387 HB -0.17 0.01 0.10 -0.04 2.12 2.02 1jmoA1 VAL 387 HG13 -0.65 0.03 -0.13 -0.04 0.97 0.18 1jmoA1 VAL 387 HG23 -0.02 -0.02 -0.31 -0.04 0.95 0.57 1jmoA1 GLU 388 H -0.16 0.18 -0.06 -0.55 8.60 8.01 1jmoA1 GLU 388 HA -0.15 0.05 0.39 -0.75 4.29 3.83 1jmoA1 GLU 388 HB2 -0.10 0.02 0.15 -0.04 2.09 2.12 1jmoA1 GLU 388 HB3 -0.10 0.09 -0.04 -0.04 1.99 1.90 1jmoA1 GLU 388 HG2 -0.06 0.02 0.07 -0.04 2.34 2.32 1jmoA1 GLU 388 HG3 -0.07 0.04 0.04 -0.04 2.34 2.31 1jmoA1 SER 389 H -0.16 0.11 -0.26 -0.55 8.46 7.61 1jmoA1 SER 389 HA -0.12 0.09 0.35 -0.75 4.49 4.05 1jmoA1 SER 389 HB2 -0.19 0.05 0.11 -0.04 3.95 3.88 1jmoA1 SER 389 HB3 -0.18 0.02 -0.05 -0.04 3.93 3.68 1jmoA1 LEU 390 H -0.17 0.63 -0.06 -0.55 8.37 8.23 1jmoA1 LEU 390 HA 0.00 0.02 0.41 -0.75 4.35 4.02 1jmoA1 LEU 390 HB2 -0.17 0.11 0.10 -0.04 1.64 1.63 1jmoA1 LEU 390 HB3 0.18 -0.08 -0.00 -0.04 1.64 1.70 1jmoA1 LEU 390 HG -0.10 0.09 0.00 -0.04 1.64 1.59 1jmoA1 LEU 390 HD13 0.22 -0.04 -0.16 -0.04 0.93 0.92 1jmoA1 LEU 390 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 1jmoA1 LYS 391 H -0.17 0.55 -0.16 -0.55 8.42 8.08 1jmoA1 LYS 391 HA 0.04 0.20 0.29 -0.75 4.32 4.10 1jmoA1 LYS 391 HB2 -0.10 0.18 0.18 -0.04 1.87 2.09 1jmoA1 LYS 391 HB3 -0.03 -0.07 -0.07 -0.04 1.79 1.58 1jmoA1 LYS 391 HG2 0.05 -0.05 0.07 -0.04 1.46 1.48 1jmoA1 LYS 391 HG3 -0.29 0.08 0.03 -0.04 1.46 1.24 1jmoA1 LYS 391 HD2 -0.11 -0.04 -0.05 -0.04 1.69 1.45 1jmoA1 LYS 391 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1jmoA1 LYS 391 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 1jmoA1 LYS 391 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1jmoA1 LEU 392 H -0.07 0.51 -0.11 -0.55 8.37 8.16 1jmoA1 LEU 392 HA -0.03 -0.01 0.38 -0.75 4.35 3.94 1jmoA1 LEU 392 HB2 -0.07 0.15 0.17 -0.04 1.64 1.85 1jmoA1 LEU 392 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.52 1jmoA1 LEU 392 HG -0.05 -0.03 0.03 -0.04 1.64 1.56 1jmoA1 LEU 392 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1jmoA1 LEU 392 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.72 1jmoA1 MET 393 H -0.02 0.29 -0.51 -0.55 8.47 7.68 1jmoA1 MET 393 HA -0.01 0.10 0.55 -0.75 4.52 4.40 1jmoA1 MET 393 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 1jmoA1 MET 393 HB3 0.03 -0.06 0.08 -0.04 2.03 2.04 1jmoA1 MET 393 HG2 -0.05 0.02 -0.07 -0.04 2.63 2.49 1jmoA1 MET 393 HG3 -0.06 0.22 -0.01 -0.04 2.56 2.67 1jmoA1 MET 393 HE3 -0.07 0.03 -0.05 -0.04 2.10 1.96 1jmoA1 GLY 394 H 0.01 0.49 -0.43 -0.55 8.43 7.96 1jmoA1 GLY 394 HA2 0.02 0.01 0.25 -0.51 4.01 3.77 1jmoA1 GLY 394 HA3 0.02 0.16 0.90 -0.51 4.01 4.57 1jmoA1 ILE 395 H 0.07 0.54 0.01 -0.55 8.25 8.32 1jmoA1 ILE 395 HA 0.06 -0.03 0.63 -0.75 4.18 4.09 1jmoA1 ILE 395 HB 0.21 0.10 0.00 -0.04 1.89 2.16 1jmoA1 ILE 395 HG12 0.02 -0.07 -0.27 -0.04 1.49 1.13 1jmoA1 ILE 395 HG13 0.05 0.06 -0.19 -0.04 1.21 1.09 1jmoA1 ILE 395 HG23 0.17 -0.03 -0.16 -0.04 0.93 0.86 1jmoA1 ILE 395 HD13 0.05 0.00 -0.08 -0.04 0.88 0.81 1jmoA1 ARG 396 H 0.07 0.13 0.14 -0.55 8.46 8.24 1jmoA1 ARG 396 HA 0.22 0.28 0.99 -0.75 4.34 5.08 1jmoA1 ARG 396 HB2 0.05 -0.03 0.03 -0.04 1.90 1.91 1jmoA1 ARG 396 HB3 0.06 0.00 -0.08 -0.04 1.80 1.75 1jmoA1 ARG 396 HG2 0.05 0.02 -0.14 -0.04 1.67 1.56 1jmoA1 ARG 396 HG3 0.05 0.00 -0.48 -0.04 1.67 1.20 1jmoA1 ARG 396 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 1jmoA1 ARG 396 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 1jmoA1 MET 397 H 0.03 0.12 0.14 -0.55 8.47 8.21 1jmoA1 MET 397 HA 0.01 0.10 0.37 -0.75 4.52 4.25 1jmoA1 MET 397 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.21 1jmoA1 MET 397 HB3 -0.02 -0.04 0.08 -0.04 2.03 2.01 1jmoA1 MET 397 HG2 0.00 0.07 0.03 -0.04 2.63 2.70 1jmoA1 MET 397 HG3 0.01 0.01 0.10 -0.04 2.56 2.64 1jmoA1 MET 397 HE3 -0.00 -0.00 0.05 -0.04 2.10 2.11 1jmoA1 LEU 398 H -0.08 0.05 -0.29 -0.55 8.37 7.49 1jmoA1 LEU 398 HA -0.21 0.05 0.27 -0.75 4.35 3.70 1jmoA1 LEU 398 HB2 -0.24 -0.01 -0.02 -0.04 1.64 1.33 1jmoA1 LEU 398 HB3 -0.54 0.01 -0.16 -0.04 1.64 0.92 1jmoA1 LEU 398 HG -1.10 0.04 -0.32 -0.04 1.64 0.22 1jmoA1 LEU 398 HD13 -0.26 0.00 -0.07 -0.04 0.93 0.56 1jmoA1 LEU 398 HD23 -0.33 0.00 -0.14 -0.04 0.89 0.38 1jmoA1 PHE 399 H 0.00 0.28 -0.54 -0.55 8.34 7.53 1jmoA1 PHE 399 HA -0.01 0.20 0.84 -0.75 4.62 4.89 1jmoA1 PHE 399 HB2 0.00 0.05 0.06 -0.04 3.15 3.22 1jmoA1 PHE 399 HB3 0.00 0.01 0.19 -0.04 3.06 3.23 1jmoA1 PHE 399 HD2 0.02 0.22 -0.11 -0.04 7.28 7.37 1jmoA1 PHE 399 HE2 0.07 -0.03 -0.20 -0.04 7.38 7.18 1jmoA1 PHE 399 HZ 0.15 -0.02 -0.16 -0.04 7.32 7.26 1jmoA1 ASP 400 H -0.01 0.55 -0.31 -0.55 8.40 8.08 1jmoA1 ASP 400 HA 0.04 0.13 0.86 -0.75 4.63 4.91 1jmoA1 ASP 400 HB2 0.04 0.09 -0.07 -0.04 2.71 2.73 1jmoA1 ASP 400 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1jmoA1 LYS 401 H 0.01 0.16 0.10 -0.55 8.42 8.14 1jmoA1 LYS 401 HA -0.02 0.17 0.28 -0.75 4.32 4.00 1jmoA1 LYS 401 HB2 0.00 -0.05 0.08 -0.04 1.87 1.87 1jmoA1 LYS 401 HB3 0.00 0.04 -0.09 -0.04 1.79 1.70 1jmoA1 LYS 401 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 1jmoA1 LYS 401 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1jmoA1 LYS 401 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1jmoA1 LYS 401 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 1jmoA1 LYS 401 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1jmoA1 LYS 401 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1jmoA1 ASN 402 H -0.00 -0.01 -0.33 -0.55 8.53 7.64 1jmoA1 ASN 402 HA -0.01 0.13 0.50 -0.75 4.76 4.63 1jmoA1 ASN 402 HB2 -0.00 -0.03 -0.01 -0.04 2.88 2.79 1jmoA1 ASN 402 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 1jmoA1 ASN 402 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 1jmoA1 ASN 402 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69 1jmoA1 GLY 403 H -0.03 0.69 -0.44 -0.55 8.43 8.11 1jmoA1 GLY 403 HA2 -0.03 -0.14 0.48 -0.51 4.01 3.82 1jmoA1 GLY 403 HA3 -0.05 0.31 0.27 -0.51 4.01 4.03 1jmoA1 ASN 404 H -0.04 -0.03 0.16 -0.55 8.53 8.08 1jmoA1 ASN 404 HA -0.04 0.26 0.94 -0.75 4.76 5.17 1jmoA1 ASN 404 HB2 -0.03 0.06 0.11 -0.04 2.88 2.99 1jmoA1 ASN 404 HB3 -0.03 0.04 0.32 -0.04 2.79 3.08 1jmoA1 ASN 404 HD21 -0.04 0.02 0.01 -0.04 7.03 6.99 1jmoA1 ASN 404 HD22 -0.04 0.16 0.09 -0.04 7.74 7.91 1jmoA1 MET 405 H -0.07 0.36 0.13 -0.55 8.47 8.34 1jmoA1 MET 405 HA -0.12 0.20 0.95 -0.75 4.52 4.79 1jmoA1 MET 405 HB2 -0.12 0.06 0.15 -0.04 2.15 2.21 1jmoA1 MET 405 HB3 -0.18 -0.02 0.17 -0.04 2.03 1.96 1jmoA1 MET 405 HG2 -0.14 -0.02 -0.24 -0.04 2.63 2.19 1jmoA1 MET 405 HG3 -0.10 0.03 -0.38 -0.04 2.56 2.07 1jmoA1 MET 405 HE3 -0.18 -0.02 -0.08 -0.04 2.10 1.78 1jmoA1 ALA 406 H -0.07 0.04 -0.13 -0.55 8.40 7.69 1jmoA1 ALA 406 HA -0.06 0.27 0.41 -0.75 4.34 4.21 1jmoA1 ALA 406 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.35 1jmoA1 GLY 407 H -0.12 0.23 -0.40 -0.55 8.43 7.60 1jmoA1 GLY 407 HA2 -0.07 0.01 0.39 -0.51 4.01 3.84 1jmoA1 GLY 407 HA3 -0.12 0.02 0.24 -0.51 4.01 3.64 1jmoA1 ILE 408 H -0.26 0.49 -0.12 -0.55 8.25 7.81 1jmoA1 ILE 408 HA -0.63 0.04 0.71 -0.75 4.18 3.55 1jmoA1 ILE 408 HB -0.29 0.12 0.16 -0.04 1.89 1.83 1jmoA1 ILE 408 HG12 -1.99 -0.03 -0.05 -0.04 1.49 -0.63 1jmoA1 ILE 408 HG13 -0.63 0.06 0.00 -0.04 1.21 0.60 1jmoA1 ILE 408 HG23 -0.21 -0.02 -0.13 -0.04 0.93 0.53 1jmoA1 ILE 408 HD13 -0.32 0.01 -0.05 -0.04 0.88 0.48 1jmoA1 SER 409 H -0.11 0.46 0.15 -0.55 8.46 8.41 1jmoA1 SER 409 HA -0.00 0.09 0.75 -0.75 4.49 4.57 1jmoA1 SER 409 HB2 0.02 0.08 -0.22 -0.04 3.95 3.79 1jmoA1 SER 409 HB3 0.00 0.06 -0.04 -0.04 3.93 3.91 1jmoA1 ASP 410 H 0.02 0.19 0.15 -0.55 8.40 8.21 1jmoA1 ASP 410 HA -0.01 0.13 0.61 -0.75 4.63 4.61 1jmoA1 ASP 410 HB2 0.01 0.00 0.08 -0.04 2.71 2.76 1jmoA1 ASP 410 HB3 0.00 -0.01 0.12 -0.04 2.70 2.77 1jmoA1 GLN 411 H 0.06 -0.00 -0.24 -0.55 8.47 7.75 1jmoA1 GLN 411 HA 0.06 0.13 0.65 -0.75 4.36 4.44 1jmoA1 GLN 411 HB2 0.36 0.00 -0.11 -0.04 2.15 2.35 1jmoA1 GLN 411 HB3 0.21 0.02 0.03 -0.04 2.02 2.24 1jmoA1 GLN 411 HG2 0.06 -0.12 0.01 -0.04 2.40 2.31 1jmoA1 GLN 411 HG3 -0.00 0.13 0.08 -0.04 2.39 2.55 1jmoA1 GLN 411 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1jmoA1 GLN 411 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1jmoA1 ARG 412 H 0.11 0.12 0.10 -0.55 8.46 8.23 1jmoA1 ARG 412 HA 0.01 0.15 0.71 -0.75 4.34 4.45 1jmoA1 ARG 412 HB2 0.06 -0.07 0.16 -0.04 1.90 2.01 1jmoA1 ARG 412 HB3 0.02 0.03 -0.03 -0.04 1.80 1.79 1jmoA1 ARG 412 HG2 -0.00 0.09 0.03 -0.04 1.67 1.75 1jmoA1 ARG 412 HG3 0.02 -0.04 -0.02 -0.04 1.67 1.58 1jmoA1 ARG 412 HD2 0.01 -0.08 -0.02 -0.04 3.22 3.10 1jmoA1 ARG 412 HD3 0.00 0.07 -0.07 -0.04 3.22 3.18 1jmoA1 ILE 413 H -0.08 0.23 0.14 -0.55 8.25 8.00 1jmoA1 ILE 413 HA -0.35 0.15 0.90 -0.75 4.18 4.12 1jmoA1 ILE 413 HB -0.18 0.00 -0.03 -0.04 1.89 1.64 1jmoA1 ILE 413 HG12 -0.59 0.02 -0.27 -0.04 1.49 0.60 1jmoA1 ILE 413 HG13 -0.08 0.08 -0.35 -0.04 1.21 0.82 1jmoA1 ILE 413 HG23 -0.38 -0.00 -0.26 -0.04 0.93 0.24 1jmoA1 ILE 413 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.61 1jmoA1 ALA 414 H -0.21 0.15 0.11 -0.55 8.40 7.90 1jmoA1 ALA 414 HA -0.06 0.22 0.80 -0.75 4.34 4.55 1jmoA1 ALA 414 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 1jmoA1 ILE 415 H -0.03 0.32 0.02 -0.55 8.25 8.01 1jmoA1 ILE 415 HA -0.01 0.24 0.95 -0.75 4.18 4.60 1jmoA1 ILE 415 HB -0.05 -0.01 -0.13 -0.04 1.89 1.66 1jmoA1 ILE 415 HG12 0.03 -0.00 -0.18 -0.04 1.49 1.30 1jmoA1 ILE 415 HG13 0.34 -0.02 -0.36 -0.04 1.21 1.13 1jmoA1 ILE 415 HG23 -0.15 -0.00 0.04 -0.04 0.93 0.77 1jmoA1 ILE 415 HD13 0.10 -0.09 -0.10 -0.04 0.88 0.75 1jmoA1 ASP 416 H 0.02 0.19 0.27 -0.55 8.40 8.33 1jmoA1 ASP 416 HA 0.11 0.27 0.97 -0.75 4.63 5.22 1jmoA1 ASP 416 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 1jmoA1 ASP 416 HB3 0.01 -0.00 0.11 -0.04 2.70 2.77 1jmoA1 LEU 417 H 0.06 0.17 0.20 -0.55 8.37 8.26 1jmoA1 LEU 417 HA 0.07 0.17 1.11 -0.75 4.35 4.94 1jmoA1 LEU 417 HB2 -0.01 0.05 -0.07 -0.04 1.64 1.57 1jmoA1 LEU 417 HB3 -0.02 -0.02 0.17 -0.04 1.64 1.72 1jmoA1 LEU 417 HG 0.07 -0.04 -0.24 -0.04 1.64 1.39 1jmoA1 LEU 417 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.90 1jmoA1 LEU 417 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1jmoA1 PHE 418 H 0.20 0.13 0.06 -0.55 8.34 8.18 1jmoA1 PHE 418 HA 0.10 0.17 0.95 -0.75 4.62 5.08 1jmoA1 PHE 418 HB2 0.16 0.05 -0.10 -0.04 3.15 3.22 1jmoA1 PHE 418 HB3 0.04 -0.24 0.14 -0.04 3.06 2.96 1jmoA1 PHE 418 HD2 0.15 0.09 -0.47 -0.04 7.28 7.01 1jmoA1 PHE 418 HE2 0.11 0.07 -0.16 -0.04 7.38 7.36 1jmoA1 PHE 418 HZ 0.04 0.04 -0.07 -0.04 7.32 7.28 1jmoA1 LYS 419 H 0.25 0.57 0.15 -0.55 8.42 8.84 1jmoA1 LYS 419 HA 0.19 0.26 0.83 -0.75 4.32 4.85 1jmoA1 LYS 419 HB2 0.11 -0.04 0.09 -0.04 1.87 1.99 1jmoA1 LYS 419 HB3 0.15 0.03 0.27 -0.04 1.79 2.20 1jmoA1 LYS 419 HG2 0.11 -0.06 -0.24 -0.04 1.46 1.23 1jmoA1 LYS 419 HG3 0.09 0.04 -0.03 -0.04 1.46 1.51 1jmoA1 LYS 419 HD2 0.05 0.00 -0.02 -0.04 1.69 1.67 1jmoA1 LYS 419 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 1jmoA1 LYS 419 HE2 0.04 -0.07 -0.05 -0.04 2.99 2.87 1jmoA1 LYS 419 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1jmoA1 HIS 420 H 0.22 0.67 0.34 -0.55 8.41 9.09 1jmoA1 HIS 420 HA 0.19 0.30 0.92 -0.75 4.63 5.28 1jmoA1 HIS 420 HB2 -0.07 -0.02 -0.09 -0.04 3.26 3.04 1jmoA1 HIS 420 HB3 0.08 -0.08 0.19 -0.04 3.20 3.35 1jmoA1 HIS 420 HD2 0.15 0.06 0.01 -0.04 6.97 7.15 1jmoA1 HIS 420 HE1 0.07 0.12 0.01 -0.04 7.75 7.91 1jmoA1 GLN 421 H -0.07 0.80 0.34 -0.55 8.47 8.99 1jmoA1 GLN 421 HA -0.08 0.25 1.11 -0.75 4.36 4.87 1jmoA1 GLN 421 HB2 0.01 -0.10 -0.00 -0.04 2.15 2.02 1jmoA1 GLN 421 HB3 0.01 -0.07 0.24 -0.04 2.02 2.16 1jmoA1 GLN 421 HG2 -0.03 0.43 0.23 -0.04 2.40 2.99 1jmoA1 GLN 421 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.30 1jmoA1 GLN 421 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 1jmoA1 GLN 421 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 1jmoA1 GLY 422 H -0.02 0.21 0.21 -0.55 8.43 8.28 1jmoA1 GLY 422 HA2 0.12 0.27 1.15 -0.51 4.01 5.04 1jmoA1 GLY 422 HA3 0.13 -0.08 0.23 -0.51 4.01 3.79 1jmoA1 THR 423 H 0.22 0.52 0.35 -0.55 8.28 8.83 1jmoA1 THR 423 HA 0.00 0.36 1.15 -0.75 4.39 5.16 1jmoA1 THR 423 HB 0.11 -0.04 0.24 -0.04 4.32 4.59 1jmoA1 THR 423 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 1jmoA1 ILE 424 H -0.35 0.65 0.36 -0.55 8.25 8.36 1jmoA1 ILE 424 HA -0.40 0.33 0.98 -0.75 4.18 4.33 1jmoA1 ILE 424 HB -0.59 -0.01 -0.14 -0.04 1.89 1.10 1jmoA1 ILE 424 HG12 -0.34 -0.01 -0.38 -0.04 1.49 0.71 1jmoA1 ILE 424 HG13 -0.17 0.08 -0.02 -0.04 1.21 1.06 1jmoA1 ILE 424 HG23 -0.97 -0.02 -0.04 -0.04 0.93 -0.15 1jmoA1 ILE 424 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.73 1jmoA1 THR 425 H -0.42 0.44 0.33 -0.55 8.28 8.08 1jmoA1 THR 425 HA -0.31 0.22 1.16 -0.75 4.39 4.71 1jmoA1 THR 425 HB -0.27 -0.02 0.19 -0.04 4.32 4.18 1jmoA1 THR 425 HG23 -0.16 -0.01 -0.11 -0.04 1.22 0.90 1jmoA1 VAL 426 H -0.48 0.77 0.35 -0.55 8.24 8.33 1jmoA1 VAL 426 HA -0.28 0.14 1.03 -0.75 4.13 4.27 1jmoA1 VAL 426 HB -1.38 -0.00 0.20 -0.04 2.12 0.90 1jmoA1 VAL 426 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.77 1jmoA1 VAL 426 HG23 -0.57 -0.02 -0.22 -0.04 0.95 0.10 1jmoA1 ASN 427 H -0.06 0.25 0.16 -0.55 8.53 8.33 1jmoA1 ASN 427 HA -0.07 0.20 0.73 -0.75 4.76 4.86 1jmoA1 ASN 427 HB2 -0.01 -0.14 0.21 -0.04 2.88 2.90 1jmoA1 ASN 427 HB3 -0.07 0.11 -0.04 -0.04 2.79 2.75 1jmoA1 ASN 427 HD21 -0.07 0.04 -0.05 -0.04 7.03 6.90 1jmoA1 ASN 427 HD22 -0.07 0.04 -0.09 -0.04 7.74 7.58 1jmoA1 GLU 428 H 0.04 0.14 0.14 -0.55 8.60 8.38 1jmoA1 GLU 428 HA 0.30 0.16 0.53 -0.75 4.29 4.53 1jmoA1 GLU 428 HB2 0.22 0.37 0.20 -0.04 2.09 2.85 1jmoA1 GLU 428 HB3 0.08 -0.01 0.06 -0.04 1.99 2.08 1jmoA1 GLU 428 HG2 0.08 -0.04 0.01 -0.04 2.34 2.35 1jmoA1 GLU 428 HG3 0.08 0.00 0.01 -0.04 2.34 2.39 1jmoA1 GLU 429 H 0.12 -0.01 -0.30 -0.55 8.60 7.86 1jmoA1 GLU 429 HA 0.14 0.05 0.43 -0.75 4.29 4.16 1jmoA1 GLU 429 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1jmoA1 GLU 429 HB3 0.02 0.05 -0.02 -0.04 1.99 1.99 1jmoA1 GLU 429 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 1jmoA1 GLU 429 HG3 0.05 -0.06 0.03 -0.04 2.34 2.32 1jmoA1 GLY 430 H 0.15 0.39 0.29 -0.55 8.43 8.71 1jmoA1 GLY 430 HA2 0.16 -0.12 0.43 -0.51 4.01 3.98 1jmoA1 GLY 430 HA3 0.35 0.02 0.27 -0.51 4.01 4.14 1jmoA1 THR 431 H 0.15 0.55 0.15 -0.55 8.28 8.59 1jmoA1 THR 431 HA 0.07 -0.01 0.41 -0.75 4.39 4.11 1jmoA1 THR 431 HB 0.07 -0.04 0.17 -0.04 4.32 4.48 1jmoA1 THR 431 HG23 0.08 -0.01 0.10 -0.04 1.22 1.35 1jmoA1 GLN 432 H 0.07 0.38 0.20 -0.55 8.47 8.58 1jmoA1 GLN 432 HA 0.06 0.07 0.27 -0.75 4.36 4.01 1jmoA1 GLN 432 HB2 0.04 0.05 -0.61 -0.04 2.15 1.59 1jmoA1 GLN 432 HB3 0.03 -0.07 -0.07 -0.04 2.02 1.87 1jmoA1 GLN 432 HG2 0.04 -0.32 0.23 -0.04 2.40 2.31 1jmoA1 GLN 432 HG3 0.05 0.23 0.27 -0.04 2.39 2.90 1jmoA1 GLN 432 HE21 0.02 -0.01 0.04 -0.04 6.97 6.98 1jmoA1 GLN 432 HE22 0.02 -0.04 0.07 -0.04 7.69 7.71 1jmoA1 ALA 433 H 0.03 0.12 0.13 -0.55 8.40 8.14 1jmoA1 ALA 433 HA 0.01 0.06 0.31 -0.75 4.34 3.96 1jmoA1 ALA 433 HB3 0.01 0.00 0.08 -0.04 1.41 1.45 1jmoA1 THR 434 H -0.01 -0.03 0.20 -0.55 8.28 7.89 1jmoA1 THR 434 HA -0.04 -0.06 0.43 -0.75 4.39 3.97 1jmoA1 THR 434 HB -0.11 -0.07 0.30 -0.04 4.32 4.40 1jmoA1 THR 434 HG23 -0.05 0.00 -0.08 -0.04 1.22 1.05 1jmoA1 THR 435 H -0.02 -0.04 0.15 -0.55 8.28 7.82 1jmoA1 THR 435 HA -0.02 -0.06 0.39 -0.75 4.39 3.95 1jmoA1 THR 435 HB -0.03 0.05 -0.03 -0.04 4.32 4.26 1jmoA1 THR 435 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 1jmoA1 VAL 436 H -0.01 0.07 0.04 -0.55 8.24 7.79 1jmoA1 VAL 436 HA -0.01 0.24 0.69 -0.75 4.13 4.29 1jmoA1 VAL 436 HB -0.00 -0.05 0.20 -0.04 2.12 2.23 1jmoA1 VAL 436 HG13 -0.00 0.03 0.08 -0.04 0.97 1.04 1jmoA1 VAL 436 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.87 1jmoA1 THR 437 H -0.02 0.27 -0.41 -0.55 8.28 7.57 1jmoA1 THR 437 HA -0.01 0.03 0.28 -0.75 4.39 3.93 1jmoA1 THR 437 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 1jmoA1 THR 437 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 1jmoA1 THR 438 H -0.00 0.05 -0.05 -0.55 8.28 7.73 1jmoA1 THR 438 HA -0.00 -0.00 0.33 -0.75 4.39 3.96 1jmoA1 THR 438 HB -0.01 0.24 0.37 -0.04 4.32 4.88 1jmoA1 THR 438 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.97 1jmoA1 VAL 439 H 0.01 0.16 0.02 -0.55 8.24 7.88 1jmoA1 VAL 439 HA 0.01 0.27 0.97 -0.75 4.13 4.63 1jmoA1 VAL 439 HB 0.03 0.04 0.11 -0.04 2.12 2.25 1jmoA1 VAL 439 HG13 0.02 -0.01 0.11 -0.04 0.97 1.05 1jmoA1 VAL 439 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 1jmoA1 GLY 440 H 0.04 0.04 0.08 -0.55 8.43 8.04 1jmoA1 GLY 440 HA2 0.03 0.21 0.67 -0.51 4.01 4.41 1jmoA1 GLY 440 HA3 0.06 -0.07 0.39 -0.51 4.01 3.87 1jmoA1 PHE 441 H 0.20 0.03 0.12 -0.55 8.34 8.14 1jmoA1 PHE 441 HA -0.00 -0.03 0.30 -0.75 4.62 4.13 1jmoA1 PHE 441 HB2 -0.00 -0.04 0.15 -0.04 3.15 3.22 1jmoA1 PHE 441 HB3 -0.00 0.01 0.09 -0.04 3.06 3.11 1jmoA1 PHE 441 HD2 -0.00 -0.01 -0.05 -0.04 7.28 7.18 1jmoA1 PHE 441 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 1jmoA1 PHE 441 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 1jmoA1 MET 442 H -0.53 0.08 0.03 -0.55 8.47 7.51 1jmoA1 MET 442 HA -0.23 0.16 0.87 -0.75 4.52 4.57 1jmoA1 MET 442 HB2 -0.09 0.18 -0.16 -0.04 2.15 2.04 1jmoA1 MET 442 HB3 -0.13 -0.10 0.09 -0.04 2.03 1.85 1jmoA1 MET 442 HG2 -0.11 0.17 -0.26 -0.04 2.63 2.38 1jmoA1 MET 442 HG3 -0.08 -0.02 -0.00 -0.04 2.56 2.42 1jmoA1 MET 442 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 1jmoA1 PRO 443 HA -0.26 0.01 0.58 -0.51 4.44 4.27 1jmoA1 PRO 443 HB2 -0.08 -0.02 0.03 -0.04 2.28 2.17 1jmoA1 PRO 443 HB3 -0.11 0.01 0.11 -0.04 2.02 2.00 1jmoA1 PRO 443 HG2 -0.08 0.07 0.09 -0.04 2.03 2.08 1jmoA1 PRO 443 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1jmoA1 PRO 443 HD2 -0.20 0.19 0.13 -0.04 3.68 3.75 1jmoA1 PRO 443 HD3 -0.68 0.05 -0.05 -0.04 3.65 2.94 1jmoA1 LEU 444 H -0.10 0.05 0.15 -0.55 8.37 7.93 1jmoA1 LEU 444 HA -0.07 0.30 0.69 -0.75 4.35 4.51 1jmoA1 LEU 444 HB2 -0.05 -0.07 0.12 -0.04 1.64 1.60 1jmoA1 LEU 444 HB3 -0.04 -0.00 0.18 -0.04 1.64 1.73 1jmoA1 LEU 444 HG -0.10 0.10 -0.02 -0.04 1.64 1.59 1jmoA1 LEU 444 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.85 1jmoA1 LEU 444 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.78 1jmoA1 SER 445 H -0.05 0.01 -0.37 -0.55 8.46 7.50 1jmoA1 SER 445 HA -0.03 0.08 0.56 -0.75 4.49 4.35 1jmoA1 SER 445 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.97 1jmoA1 SER 445 HB3 -0.02 -0.09 0.04 -0.04 3.93 3.82 1jmoA1 THR 446 H -0.02 0.04 0.12 -0.55 8.28 7.87 1jmoA1 THR 446 HA -0.02 0.04 0.40 -0.75 4.39 4.06 1jmoA1 THR 446 HB -0.02 -0.04 0.08 -0.04 4.32 4.30 1jmoA1 THR 446 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 1jmoA1 GLN 447 H -0.01 0.06 0.12 -0.55 8.47 8.10 1jmoA1 GLN 447 HA -0.01 0.15 0.62 -0.75 4.36 4.36 1jmoA1 GLN 447 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 1jmoA1 GLN 447 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1jmoA1 GLN 447 HG2 -0.02 0.00 -0.01 -0.04 2.40 2.33 1jmoA1 GLN 447 HG3 -0.02 0.11 -0.04 -0.04 2.39 2.39 1jmoA1 GLN 447 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1jmoA1 GLN 447 HE22 -0.04 0.10 -0.03 -0.04 7.69 7.69 1jmoA1 VAL 448 H 0.00 0.12 0.13 -0.55 8.24 7.94 1jmoA1 VAL 448 HA 0.00 0.08 0.53 -0.75 4.13 3.98 1jmoA1 VAL 448 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 1jmoA1 VAL 448 HG13 0.02 -0.02 0.18 -0.04 0.97 1.12 1jmoA1 VAL 448 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.81 1jmoA1 ARG 449 H 0.00 0.28 0.27 -0.55 8.46 8.46 1jmoA1 ARG 449 HA 0.06 0.15 0.94 -0.75 4.34 4.73 1jmoA1 ARG 449 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.81 1jmoA1 ARG 449 HB3 0.03 0.03 -0.16 -0.04 1.80 1.66 1jmoA1 ARG 449 HG2 0.03 0.01 -0.13 -0.04 1.67 1.54 1jmoA1 ARG 449 HG3 0.01 0.02 -0.47 -0.04 1.67 1.19 1jmoA1 ARG 449 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.07 1jmoA1 ARG 449 HD3 0.03 0.02 -0.16 -0.04 3.22 3.06 1jmoA1 PHE 450 H 0.15 0.82 0.29 -0.55 8.34 9.05 1jmoA1 PHE 450 HA -0.04 0.12 0.83 -0.75 4.62 4.77 1jmoA1 PHE 450 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.07 1jmoA1 PHE 450 HB3 -0.09 -0.04 0.18 -0.04 3.06 3.07 1jmoA1 PHE 450 HD2 -0.09 -0.01 -0.24 -0.04 7.28 6.90 1jmoA1 PHE 450 HE2 -0.11 0.01 -0.25 -0.04 7.38 6.98 1jmoA1 PHE 450 HZ -0.11 0.10 -0.43 -0.04 7.32 6.84 1jmoA1 THR 451 H -0.23 0.23 0.00 -0.55 8.28 7.73 1jmoA1 THR 451 HA -0.03 0.14 0.97 -0.75 4.39 4.71 1jmoA1 THR 451 HB -0.11 0.00 0.12 -0.04 4.32 4.29 1jmoA1 THR 451 HG23 -0.11 -0.02 -0.20 -0.04 1.22 0.85 1jmoA1 VAL 452 H -0.04 0.76 0.22 -0.55 8.24 8.63 1jmoA1 VAL 452 HA -0.10 0.08 0.66 -0.75 4.13 4.02 1jmoA1 VAL 452 HB -0.21 0.06 0.38 -0.04 2.12 2.31 1jmoA1 VAL 452 HG13 -0.80 -0.01 -0.01 -0.04 0.97 0.11 1jmoA1 VAL 452 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.84 1jmoA1 ASP 453 H -0.14 0.33 -0.07 -0.55 8.40 7.97 1jmoA1 ASP 453 HA -0.06 0.21 0.87 -0.75 4.63 4.90 1jmoA1 ASP 453 HB2 -0.06 0.15 0.25 -0.04 2.71 3.01 1jmoA1 ASP 453 HB3 -0.13 -0.04 -0.15 -0.04 2.70 2.34 1jmoA1 ARG 454 H -0.18 0.22 -0.03 -0.55 8.46 7.91 1jmoA1 ARG 454 HA -0.71 0.30 0.74 -0.75 4.34 3.92 1jmoA1 ARG 454 HB2 -0.09 0.00 -0.01 -0.04 1.90 1.77 1jmoA1 ARG 454 HB3 -0.10 0.04 0.12 -0.04 1.80 1.81 1jmoA1 ARG 454 HG2 -0.23 0.10 0.01 -0.04 1.67 1.51 1jmoA1 ARG 454 HG3 -0.18 -0.16 -0.44 -0.04 1.67 0.84 1jmoA1 ARG 454 HD2 -0.07 -0.06 -0.02 -0.04 3.22 3.03 1jmoA1 ARG 454 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.02 1jmoA1 PRO 455 HA 0.35 0.27 0.60 -0.51 4.44 5.15 1jmoA1 PRO 455 HB2 0.10 -0.09 0.15 -0.04 2.28 2.40 1jmoA1 PRO 455 HB3 0.12 -0.01 0.17 -0.04 2.02 2.26 1jmoA1 PRO 455 HG2 0.11 0.02 0.21 -0.04 2.03 2.33 1jmoA1 PRO 455 HG3 0.26 0.17 0.28 -0.04 2.03 2.69 1jmoA1 PRO 455 HD2 0.01 -0.06 0.22 -0.04 3.68 3.80 1jmoA1 PRO 455 HD3 -0.08 0.65 0.37 -0.04 3.65 4.55 1jmoA1 PHE 456 H -0.11 0.38 0.38 -0.55 8.34 8.44 1jmoA1 PHE 456 HA 0.08 0.19 0.99 -0.75 4.62 5.12 1jmoA1 PHE 456 HB2 0.11 0.06 0.09 -0.04 3.15 3.36 1jmoA1 PHE 456 HB3 0.10 0.07 -0.12 -0.04 3.06 3.07 1jmoA1 PHE 456 HD2 0.21 0.23 -0.14 -0.04 7.28 7.54 1jmoA1 PHE 456 HE2 -0.02 -0.03 -0.13 -0.04 7.38 7.16 1jmoA1 PHE 456 HZ -0.39 0.03 -0.09 -0.04 7.32 6.83 1jmoA1 LEU 457 H 0.26 0.62 0.44 -0.55 8.37 9.14 1jmoA1 LEU 457 HA 0.05 0.24 1.14 -0.75 4.35 5.02 1jmoA1 LEU 457 HB2 0.10 -0.05 0.12 -0.04 1.64 1.77 1jmoA1 LEU 457 HB3 -0.01 0.00 0.11 -0.04 1.64 1.71 1jmoA1 LEU 457 HG 0.06 0.00 -0.06 -0.04 1.64 1.61 1jmoA1 LEU 457 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1jmoA1 LEU 457 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1jmoA1 PHE 458 H -0.09 0.53 0.36 -0.55 8.34 8.60 1jmoA1 PHE 458 HA 0.21 0.44 0.94 -0.75 4.62 5.45 1jmoA1 PHE 458 HB2 0.30 -0.02 -0.05 -0.04 3.15 3.34 1jmoA1 PHE 458 HB3 0.41 0.05 -0.22 -0.04 3.06 3.26 1jmoA1 PHE 458 HD2 0.14 0.01 -0.36 -0.04 7.28 7.04 1jmoA1 PHE 458 HE2 0.19 -0.00 -0.26 -0.04 7.38 7.27 1jmoA1 PHE 458 HZ 0.24 0.01 -0.17 -0.04 7.32 7.36 1jmoA1 LEU 459 H 0.33 0.60 0.36 -0.55 8.37 9.10 1jmoA1 LEU 459 HA 0.03 0.26 1.01 -0.75 4.35 4.90 1jmoA1 LEU 459 HB2 0.33 -0.00 0.13 -0.04 1.64 2.05 1jmoA1 LEU 459 HB3 0.14 -0.02 -0.06 -0.04 1.64 1.67 1jmoA1 LEU 459 HG 0.20 0.01 -0.03 -0.04 1.64 1.78 1jmoA1 LEU 459 HD13 0.06 0.03 -0.22 -0.04 0.93 0.76 1jmoA1 LEU 459 HD23 0.39 -0.00 -0.11 -0.04 0.89 1.12 1jmoA1 ILE 460 H 0.03 0.67 0.26 -0.55 8.25 8.67 1jmoA1 ILE 460 HA 0.25 0.41 1.14 -0.75 4.18 5.22 1jmoA1 ILE 460 HB 0.26 -0.17 0.17 -0.04 1.89 2.11 1jmoA1 ILE 460 HG12 0.45 0.04 -0.19 -0.04 1.49 1.75 1jmoA1 ILE 460 HG13 0.57 -0.03 -0.35 -0.04 1.21 1.35 1jmoA1 ILE 460 HG23 0.04 0.01 -0.20 -0.04 0.93 0.73 1jmoA1 ILE 460 HD13 0.35 0.00 -0.17 -0.04 0.88 1.02 1jmoA1 TYR 461 H 0.28 0.51 0.26 -0.55 8.29 8.80 1jmoA1 TYR 461 HA -0.01 0.31 1.00 -0.75 4.56 5.10 1jmoA1 TYR 461 HB2 0.09 0.01 -0.04 -0.04 3.06 3.07 1jmoA1 TYR 461 HB3 0.03 0.00 -0.30 -0.04 2.98 2.67 1jmoA1 TYR 461 HD2 0.06 0.01 -0.46 -0.04 7.15 6.73 1jmoA1 TYR 461 HE2 0.11 0.04 -0.15 -0.04 6.85 6.80 1jmoA1 GLU 462 H 0.09 0.49 0.20 -0.55 8.60 8.83 1jmoA1 GLU 462 HA 0.01 0.22 0.82 -0.75 4.29 4.58 1jmoA1 GLU 462 HB2 -0.09 0.08 0.09 -0.04 2.09 2.13 1jmoA1 GLU 462 HB3 -0.04 -0.24 0.18 -0.04 1.99 1.84 1jmoA1 GLU 462 HG2 -0.10 0.14 0.02 -0.04 2.34 2.35 1jmoA1 GLU 462 HG3 -0.14 0.08 -0.02 -0.04 2.34 2.21 1jmoA1 HIS 463 H 0.16 0.66 0.28 -0.55 8.41 8.96 1jmoA1 HIS 463 HA 0.03 0.04 0.28 -0.75 4.63 4.22 1jmoA1 HIS 463 HB2 0.05 0.03 0.05 -0.04 3.26 3.35 1jmoA1 HIS 463 HB3 0.03 -0.01 0.16 -0.04 3.20 3.34 1jmoA1 HIS 463 HD2 0.03 -0.00 -0.07 -0.04 6.97 6.88 1jmoA1 HIS 463 HE1 0.02 0.01 -0.07 -0.04 7.75 7.66 1jmoA1 ARG 464 H 0.10 0.17 -0.02 -0.55 8.46 8.15 1jmoA1 ARG 464 HA 0.06 0.11 0.37 -0.75 4.34 4.13 1jmoA1 ARG 464 HB2 0.07 0.02 0.11 -0.04 1.90 2.05 1jmoA1 ARG 464 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.79 1jmoA1 ARG 464 HG2 0.01 -0.02 -0.22 -0.04 1.67 1.39 1jmoA1 ARG 464 HG3 0.04 0.01 0.06 -0.04 1.67 1.73 1jmoA1 ARG 464 HD2 0.06 0.01 0.01 -0.04 3.22 3.25 1jmoA1 ARG 464 HD3 0.03 0.03 -0.03 -0.04 3.22 3.20 1jmoA1 THR 465 H -0.03 0.09 -0.24 -0.55 8.28 7.55 1jmoA1 THR 465 HA -0.04 0.15 0.76 -0.75 4.39 4.50 1jmoA1 THR 465 HB -0.05 -0.00 -0.02 -0.04 4.32 4.21 1jmoA1 THR 465 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 1jmoA1 SER 466 H -0.04 0.37 -0.19 -0.55 8.46 8.05 1jmoA1 SER 466 HA -0.02 0.04 0.19 -0.75 4.49 3.95 1jmoA1 SER 466 HB2 -0.04 0.17 0.08 -0.04 3.95 4.12 1jmoA1 SER 466 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.93 1jmoA1 CYS 467 H 0.03 0.13 -0.16 -0.55 8.50 7.96 1jmoA1 CYS 467 HA 0.02 0.16 0.57 -0.75 4.58 4.58 1jmoA1 CYS 467 HB2 -0.04 0.04 -0.09 -0.04 2.97 2.84 1jmoA1 CYS 467 HB3 -0.06 -0.08 0.06 -0.04 2.97 2.86 1jmoA1 LEU 468 H -0.06 0.22 0.09 -0.55 8.37 8.07 1jmoA1 LEU 468 HA -0.61 0.14 0.58 -0.75 4.35 3.70 1jmoA1 LEU 468 HB2 -0.31 0.05 0.04 -0.04 1.64 1.37 1jmoA1 LEU 468 HB3 -0.23 -0.04 0.11 -0.04 1.64 1.44 1jmoA1 LEU 468 HG -0.30 -0.05 -0.31 -0.04 1.64 0.93 1jmoA1 LEU 468 HD13 -0.65 0.05 -0.07 -0.04 0.93 0.22 1jmoA1 LEU 468 HD23 -0.40 -0.00 -0.08 -0.04 0.89 0.37 1jmoA1 LEU 469 H -0.30 0.53 0.36 -0.55 8.37 8.41 1jmoA1 LEU 469 HA -0.44 -0.05 0.45 -0.75 4.35 3.56 1jmoA1 LEU 469 HB2 -0.36 0.15 0.10 -0.04 1.64 1.49 1jmoA1 LEU 469 HB3 -1.20 -0.01 -0.09 -0.04 1.64 0.30 1jmoA1 LEU 469 HG -0.44 0.02 -0.07 -0.04 1.64 1.11 1jmoA1 LEU 469 HD13 -0.22 0.02 -0.16 -0.04 0.93 0.54 1jmoA1 LEU 469 HD23 -0.29 0.00 -0.17 -0.04 0.89 0.40 1jmoA1 PHE 470 H -0.18 0.34 0.24 -0.55 8.34 8.18 1jmoA1 PHE 470 HA -0.18 0.26 1.07 -0.75 4.62 5.02 1jmoA1 PHE 470 HB2 0.11 -0.08 -0.05 -0.04 3.15 3.09 1jmoA1 PHE 470 HB3 0.10 0.07 0.01 -0.04 3.06 3.20 1jmoA1 PHE 470 HD2 -0.35 0.00 -0.13 -0.04 7.28 6.76 1jmoA1 PHE 470 HE2 -0.52 -0.01 -0.15 -0.04 7.38 6.66 1jmoA1 PHE 470 HZ 0.12 0.07 -0.16 -0.04 7.32 7.31 1jmoA1 MET 471 H -0.10 0.67 0.36 -0.55 8.47 8.85 1jmoA1 MET 471 HA -0.23 0.30 0.94 -0.75 4.52 4.77 1jmoA1 MET 471 HB2 -0.11 0.01 -0.02 -0.04 2.15 1.99 1jmoA1 MET 471 HB3 -0.12 -0.07 -0.03 -0.04 2.03 1.77 1jmoA1 MET 471 HG2 -0.17 -0.06 -0.33 -0.04 2.63 2.02 1jmoA1 MET 471 HG3 -0.28 0.09 0.02 -0.04 2.56 2.34 1jmoA1 MET 471 HE3 -0.08 -0.00 -0.23 -0.04 2.10 1.75 1jmoA1 GLY 472 H -0.69 0.55 0.39 -0.55 8.43 8.14 1jmoA1 GLY 472 HA2 -0.02 0.11 0.62 -0.51 4.01 4.20 1jmoA1 GLY 472 HA3 -0.37 0.03 0.43 -0.51 4.01 3.59 1jmoA1 ARG 473 H 0.10 0.61 0.39 -0.55 8.46 9.01 1jmoA1 ARG 473 HA -0.04 0.29 1.06 -0.75 4.34 4.90 1jmoA1 ARG 473 HB2 0.16 -0.00 -0.05 -0.04 1.90 1.96 1jmoA1 ARG 473 HB3 0.11 -0.08 0.13 -0.04 1.80 1.93 1jmoA1 ARG 473 HG2 -0.03 0.04 -0.33 -0.04 1.67 1.31 1jmoA1 ARG 473 HG3 0.06 -0.01 -0.10 -0.04 1.67 1.58 1jmoA1 ARG 473 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1jmoA1 ARG 473 HD3 0.03 0.06 -0.13 -0.04 3.22 3.14 1jmoA1 VAL 474 H -0.49 0.76 0.24 -0.55 8.24 8.20 1jmoA1 VAL 474 HA -0.29 0.06 0.90 -0.75 4.13 4.05 1jmoA1 VAL 474 HB -1.94 0.05 0.14 -0.04 2.12 0.33 1jmoA1 VAL 474 HG13 -0.49 0.02 -0.24 -0.04 0.97 0.21 1jmoA1 VAL 474 HG23 -0.97 0.00 -0.18 -0.04 0.95 -0.23 1jmoA1 ALA 475 H -0.08 0.14 -0.04 -0.55 8.40 7.87 1jmoA1 ALA 475 HA 0.09 0.14 0.74 -0.75 4.34 4.55 1jmoA1 ALA 475 HB3 0.06 0.03 -0.17 -0.04 1.41 1.30 1jmoA1 ASN 476 H -0.13 -0.01 -0.15 -0.55 8.53 7.70 1jmoA1 ASN 476 HA -0.25 0.22 0.53 -0.75 4.76 4.50 1jmoA1 ASN 476 HB2 0.05 0.18 -0.26 -0.04 2.88 2.81 1jmoA1 ASN 476 HB3 -0.01 -0.07 0.11 -0.04 2.79 2.78 1jmoA1 ASN 476 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.96 1jmoA1 ASN 476 HD22 0.04 0.05 -0.02 -0.04 7.74 7.76 1jmoA1 PRO 477 HA -0.17 0.09 0.43 -0.51 4.44 4.28 1jmoA1 PRO 477 HB2 -0.10 0.17 0.04 -0.04 2.28 2.35 1jmoA1 PRO 477 HB3 -0.22 0.03 -0.01 -0.04 2.02 1.78 1jmoA1 PRO 477 HG2 -0.42 0.00 -0.06 -0.04 2.03 1.52 1jmoA1 PRO 477 HG3 -0.76 0.10 -0.05 -0.04 2.03 1.28 1jmoA1 PRO 477 HD2 -1.23 0.13 0.01 -0.04 3.68 2.54 1jmoA1 PRO 477 HD3 -1.22 0.17 -0.14 -0.04 3.65 2.42 1jmoA1 SER 478 H -0.13 0.01 -0.53 -0.55 8.46 7.27 1jmoA1 SER 478 HA -0.03 0.14 0.63 -0.75 4.49 4.48 1jmoA1 SER 478 HB2 -0.02 -0.01 0.11 -0.04 3.95 4.00 1jmoA1 SER 478 HB3 -0.04 0.03 0.02 -0.04 3.93 3.91 1jmoA1 ARG 479 H -0.04 0.40 -0.10 -0.55 8.46 8.16 1jmoA1 ARG 479 HA 0.00 0.16 0.86 -0.75 4.34 4.60 1jmoA1 ARG 479 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 1jmoA1 ARG 479 HB3 0.02 -0.09 0.13 -0.04 1.80 1.82 1jmoA1 ARG 479 HG2 0.02 0.02 0.00 -0.04 1.67 1.66 1jmoA1 ARG 479 HG3 0.00 -0.06 -0.25 -0.04 1.67 1.32 1jmoA1 ARG 479 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1jmoA1 ARG 479 HD3 0.04 0.03 0.01 -0.04 3.22 3.27 1jmoA1 SER 480 H 0.01 0.11 0.11 -0.55 8.46 8.14 1jmoA1 SER 480 HA 0.02 0.48 0.85 -0.75 4.49 5.08 1jmoA1 SER 480 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 1jmoA1 SER 480 HB3 0.00 0.04 0.07 -0.04 3.93 4.00