============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 3 0.840 20.587 60.695 31.151 -99.200 -91.000 PHE 7 1.000 23.548 66.779 38.049 -99.200 -91.000 PHE 35 1.000 41.798 60.653 36.979 -99.200 -91.000 TRP 41 1.040 28.639 61.987 40.374 -99.200 -91.000 TRP6 41 1.020 27.952 59.900 39.528 -99.200 -91.000 PHE 42 1.000 27.283 70.466 35.810 -99.200 -91.000 TYR 51 0.840 53.556 75.681 29.867 -99.200 -91.000 PHE 61 1.000 56.039 87.302 44.505 -99.200 -91.000 TRP 66 1.040 45.021 93.076 44.404 -99.200 -91.000 TRP6 66 1.020 43.264 91.524 44.154 -99.200 -91.000 PHE 67 1.000 43.277 86.916 49.045 -99.200 -91.000 PHE 68 1.000 49.487 86.232 50.816 -99.200 -91.000 TRP 73 1.040 43.717 98.999 55.132 -99.200 -91.000 TRP6 73 1.020 45.004 100.745 56.065 -99.200 -91.000 PHE 74 1.000 40.145 94.084 53.888 -99.200 -91.000 TRP 75 1.040 44.678 89.648 59.306 -99.200 -91.000 TRP6 75 1.020 43.756 88.573 61.206 -99.200 -91.000 TYR 76 0.840 48.416 98.274 59.693 -99.200 -91.000 TRP 80 1.040 47.439 93.929 64.553 -99.200 -91.000 TRP6 80 1.020 48.390 93.273 62.489 -99.200 -91.000 PHE 85 1.000 40.653 89.172 58.651 -99.200 -91.000 PHE 90 1.000 30.764 89.409 54.439 -99.200 -91.000 PHE 91 1.000 29.991 95.668 57.984 -99.200 -91.000 PHE 92 1.000 37.904 94.371 59.014 -99.200 -91.000 TYR 101 0.840 48.036 112.580 49.928 -99.200 -91.000 PHE 105 1.000 52.930 106.642 41.108 -99.200 -91.000 TRP 115 1.040 43.524 101.877 46.044 -99.200 -91.000 TRP6 115 1.020 44.271 102.798 43.998 -99.200 -91.000 PHE 120 1.000 54.090 97.419 40.378 -99.200 -91.000 PHE 121 1.000 53.079 93.734 44.937 -99.200 -91.000 PHE 123 1.000 49.194 97.887 34.769 -99.200 -91.000 TRP 127 1.040 47.821 95.030 31.616 -99.200 -91.000 TRP6 127 1.020 46.779 94.829 29.499 -99.200 -91.000 TRP 129 1.040 45.383 84.540 33.644 -99.200 -91.000 TRP6 129 1.020 46.123 82.685 34.912 -99.200 -91.000 TRP 130 1.040 45.475 89.724 27.009 -99.200 -91.000 TRP6 130 1.020 47.155 90.289 25.446 -99.200 -91.000 TYR 134 0.840 49.236 86.088 21.305 -99.200 -91.000 HIS 145 0.900 39.031 82.999 17.491 -99.200 -91.000 TRP 148 1.040 42.542 88.867 19.420 -99.200 -91.000 TRP6 148 1.020 44.370 90.184 20.160 -99.200 -91.000 PHE 150 1.000 41.977 88.152 30.723 -99.200 -91.000 TRP 155 1.040 36.899 99.185 27.133 -99.200 -91.000 TRP6 155 1.020 38.250 101.115 26.924 -99.200 -91.000 TRP 157 1.040 41.373 95.519 36.261 -99.200 -91.000 TRP6 157 1.020 43.487 95.582 35.200 -99.200 -91.000 PHE 162 1.000 46.868 103.118 34.457 -99.200 -91.000 TRP 171 1.040 47.029 107.698 41.521 -99.200 -91.000 TRP6 171 1.020 46.914 106.683 39.386 -99.200 -91.000 TYR 177 0.840 42.300 97.408 45.518 -99.200 -91.000 PHE 180 1.000 28.257 94.134 53.348 -99.200 -91.000 HIS 182 0.900 32.792 95.605 45.008 -99.200 -91.000 TRP 185 1.040 33.924 103.966 43.243 -99.200 -91.000 TRP6 185 1.020 33.426 103.338 41.025 -99.200 -91.000 PHE 189 1.000 30.924 106.317 37.795 -99.200 -91.000 HIS 193 0.900 29.594 110.402 37.310 -99.200 -91.000 PHE 197 1.000 18.316 102.038 36.030 -99.200 -91.000 TYR 198 0.840 17.581 109.530 33.499 -99.200 -91.000 PHE 201 1.000 28.177 104.513 24.524 -99.200 -91.000 HIS 202 0.900 24.065 101.121 33.685 -99.200 -91.000 PHE 208 1.000 25.248 94.364 23.433 -99.200 -91.000 TYR 210 0.840 18.845 92.365 31.800 -99.200 -91.000 PHE 216 1.000 26.946 79.249 27.980 -99.200 -91.000 HIS 219 0.900 25.484 76.775 21.883 -99.200 -91.000 PHE 229 1.000 18.927 63.186 17.190 -99.200 -91.000 PHE 251 1.000 13.228 74.684 19.305 -99.200 -91.000 TRP 252 1.040 16.956 77.461 18.331 -99.200 -91.000 TRP6 252 1.020 15.857 78.646 20.048 -99.200 -91.000 TRP 254 1.040 10.620 74.187 10.986 -99.200 -91.000 TRP6 254 1.020 10.365 71.880 11.450 -99.200 -91.000 PHE 258 1.000 17.954 85.171 13.453 -99.200 -91.000 HIS 266 0.900 29.949 77.322 19.267 -99.200 -91.000 TRP 268 1.040 24.429 84.678 15.820 -99.200 -91.000 TRP6 268 1.020 23.470 86.825 15.744 -99.200 -91.000 TRP 271 1.040 31.716 89.381 17.460 -99.200 -91.000 TRP6 271 1.020 32.950 91.334 17.978 -99.200 -91.000 TRP 294 1.040 25.911 109.605 31.867 -99.200 -91.000 TRP6 294 1.020 26.353 109.667 29.545 -99.200 -91.000 TYR 295 0.840 16.764 114.816 34.147 -99.200 -91.000 TRP 297 1.040 24.800 113.511 26.432 -99.200 -91.000 TRP6 297 1.020 23.659 111.649 25.526 -99.200 -91.000 HIS 301 0.900 19.390 113.660 23.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgxM1 ALA 1 HA 0.01 -0.08 0.18 -0.75 4.34 3.69 1jgxM1 ALA 1 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 1jgxM1 GLU 2 H 0.01 0.04 0.09 -0.55 8.60 8.19 1jgxM1 GLU 2 HA 0.04 0.09 0.60 -0.75 4.29 4.27 1jgxM1 GLU 2 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 1jgxM1 GLU 2 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 1jgxM1 GLU 2 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.30 1jgxM1 GLU 2 HG3 -0.01 0.01 -0.17 -0.04 2.34 2.13 1jgxM1 TYR 3 H 0.15 0.08 0.17 -0.55 8.29 8.14 1jgxM1 TYR 3 HA -0.00 0.09 0.61 -0.75 4.56 4.50 1jgxM1 TYR 3 HB2 0.00 0.06 0.12 -0.04 3.06 3.20 1jgxM1 TYR 3 HB3 -0.01 0.00 0.14 -0.04 2.98 3.07 1jgxM1 TYR 3 HD2 0.00 0.05 0.03 -0.04 7.15 7.19 1jgxM1 TYR 3 HE2 0.04 0.09 0.04 -0.04 6.85 6.98 1jgxM1 GLN 4 H -0.38 0.06 0.19 -0.55 8.47 7.80 1jgxM1 GLN 4 HA -0.27 0.29 0.94 -0.75 4.36 4.57 1jgxM1 GLN 4 HB2 -0.19 -0.08 0.09 -0.04 2.15 1.93 1jgxM1 GLN 4 HB3 -0.19 0.03 0.01 -0.04 2.02 1.83 1jgxM1 GLN 4 HG2 -0.07 0.08 -0.10 -0.04 2.40 2.27 1jgxM1 GLN 4 HG3 -0.07 -0.01 -0.02 -0.04 2.39 2.24 1jgxM1 GLN 4 HE21 -0.09 0.00 -0.02 -0.04 6.97 6.82 1jgxM1 GLN 4 HE22 -0.11 -0.02 0.00 -0.04 7.69 7.51 1jgxM1 ASN 5 H -1.59 0.01 0.11 -0.55 8.53 6.51 1jgxM1 ASN 5 HA -0.43 0.08 0.28 -0.75 4.76 3.94 1jgxM1 ASN 5 HB2 -0.35 -0.06 -0.37 -0.04 2.88 2.06 1jgxM1 ASN 5 HB3 -0.24 0.22 0.29 -0.04 2.79 3.03 1jgxM1 ASN 5 HD21 -0.04 -0.06 0.03 -0.04 7.03 6.92 1jgxM1 ASN 5 HD22 -0.10 0.04 0.07 -0.04 7.74 7.71 1jgxM1 ILE 6 H -0.23 -0.07 0.03 -0.55 8.25 7.42 1jgxM1 ILE 6 HA -0.28 0.17 0.67 -0.75 4.18 3.98 1jgxM1 ILE 6 HB -0.37 -0.05 0.05 -0.04 1.89 1.48 1jgxM1 ILE 6 HG12 -0.20 -0.12 -0.13 -0.04 1.49 1.01 1jgxM1 ILE 6 HG13 -0.15 -0.00 -0.03 -0.04 1.21 0.98 1jgxM1 ILE 6 HG23 -0.55 0.00 -0.03 -0.04 0.93 0.31 1jgxM1 ILE 6 HD13 -0.17 0.04 -0.15 -0.04 0.88 0.55 1jgxM1 PHE 7 H 0.07 -0.05 0.15 -0.55 8.34 7.96 1jgxM1 PHE 7 HA 0.24 0.49 0.88 -0.75 4.62 5.47 1jgxM1 PHE 7 HB2 0.14 -0.11 0.02 -0.04 3.15 3.15 1jgxM1 PHE 7 HB3 0.23 0.08 0.07 -0.04 3.06 3.40 1jgxM1 PHE 7 HD2 0.24 0.06 -0.12 -0.04 7.28 7.42 1jgxM1 PHE 7 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.29 1jgxM1 PHE 7 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.18 1jgxM1 SER 8 H 0.51 0.52 0.24 -0.55 8.46 9.18 1jgxM1 SER 8 HA 0.31 0.01 0.56 -0.75 4.49 4.62 1jgxM1 SER 8 HB2 0.29 0.03 -0.01 -0.04 3.95 4.21 1jgxM1 SER 8 HB3 0.16 -0.04 0.01 -0.04 3.93 4.02 1jgxM1 GLN 9 H 0.08 0.10 0.20 -0.55 8.47 8.30 1jgxM1 GLN 9 HA 0.12 0.15 0.64 -0.75 4.36 4.52 1jgxM1 GLN 9 HB2 -0.11 -0.01 0.06 -0.04 2.15 2.06 1jgxM1 GLN 9 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 1jgxM1 GLN 9 HG2 -0.35 0.03 0.02 -0.04 2.40 2.05 1jgxM1 GLN 9 HG3 -0.60 -0.02 0.12 -0.04 2.39 1.84 1jgxM1 GLN 9 HE21 -0.50 0.01 0.03 -0.04 6.97 6.46 1jgxM1 GLN 9 HE22 -0.93 0.00 0.05 -0.04 7.69 6.77 1jgxM1 VAL 10 H 0.10 0.09 0.01 -0.55 8.24 7.90 1jgxM1 VAL 10 HA 0.13 0.16 0.77 -0.75 4.13 4.44 1jgxM1 VAL 10 HB 0.01 -0.06 0.01 -0.04 2.12 2.04 1jgxM1 VAL 10 HG13 0.00 0.00 -0.19 -0.04 0.97 0.75 1jgxM1 VAL 10 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 1jgxM1 GLN 11 H -0.06 0.16 0.08 -0.55 8.47 8.11 1jgxM1 GLN 11 HA -0.11 0.18 0.77 -0.75 4.36 4.45 1jgxM1 GLN 11 HB2 -0.30 -0.04 0.04 -0.04 2.15 1.82 1jgxM1 GLN 11 HB3 -0.24 -0.01 -0.06 -0.04 2.02 1.67 1jgxM1 GLN 11 HG2 -0.39 0.17 -0.16 -0.04 2.40 1.98 1jgxM1 GLN 11 HG3 -1.03 -0.03 -0.19 -0.04 2.39 1.11 1jgxM1 GLN 11 HE21 -1.35 0.53 0.06 -0.04 6.97 6.17 1jgxM1 GLN 11 HE22 -3.53 -0.02 -0.19 -0.04 7.69 3.90 1jgxM1 VAL 12 H -0.06 0.29 0.14 -0.55 8.24 8.06 1jgxM1 VAL 12 HA -0.05 0.13 0.81 -0.75 4.13 4.27 1jgxM1 VAL 12 HB -0.02 -0.01 0.04 -0.04 2.12 2.09 1jgxM1 VAL 12 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.70 1jgxM1 VAL 12 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1jgxM1 ARG 13 H -0.06 0.19 0.11 -0.55 8.46 8.16 1jgxM1 ARG 13 HA -0.01 0.21 1.08 -0.75 4.34 4.86 1jgxM1 ARG 13 HB2 -0.10 -0.03 -0.13 -0.04 1.90 1.60 1jgxM1 ARG 13 HB3 -0.13 -0.01 0.00 -0.04 1.80 1.62 1jgxM1 ARG 13 HG2 -0.22 0.15 -0.14 -0.04 1.67 1.42 1jgxM1 ARG 13 HG3 -0.07 -0.04 0.08 -0.04 1.67 1.59 1jgxM1 ARG 13 HD2 -0.42 -0.02 -0.09 -0.04 3.22 2.65 1jgxM1 ARG 13 HD3 -1.32 0.02 -0.07 -0.04 3.22 1.81 1jgxM1 GLY 14 H 0.02 0.21 0.15 -0.55 8.43 8.26 1jgxM1 GLY 14 HA2 -0.03 0.16 0.74 -0.51 4.01 4.37 1jgxM1 GLY 14 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1jgxM1 PRO 15 HA 0.01 -0.00 0.42 -0.51 4.44 4.35 1jgxM1 PRO 15 HB2 0.02 0.05 0.01 -0.04 2.28 2.31 1jgxM1 PRO 15 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1jgxM1 PRO 15 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1jgxM1 PRO 15 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1jgxM1 PRO 15 HD2 0.00 0.10 0.16 -0.04 3.68 3.91 1jgxM1 PRO 15 HD3 -0.01 0.12 0.21 -0.04 3.65 3.93 1jgxM1 ALA 16 H 0.11 0.05 0.16 -0.55 8.40 8.19 1jgxM1 ALA 16 HA 0.29 0.04 0.42 -0.75 4.34 4.33 1jgxM1 ALA 16 HB3 0.15 0.02 0.07 -0.04 1.41 1.61 1jgxM1 ASP 17 H 0.02 0.14 0.17 -0.55 8.40 8.19 1jgxM1 ASP 17 HA 0.01 0.12 0.85 -0.75 4.63 4.86 1jgxM1 ASP 17 HB2 0.01 0.06 0.08 -0.04 2.71 2.83 1jgxM1 ASP 17 HB3 -0.02 0.03 0.18 -0.04 2.70 2.85 1jgxM1 LEU 18 H -0.00 0.17 0.15 -0.55 8.37 8.14 1jgxM1 LEU 18 HA -0.01 0.12 0.48 -0.75 4.35 4.18 1jgxM1 LEU 18 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.64 1jgxM1 LEU 18 HB3 -0.01 0.07 0.05 -0.04 1.64 1.71 1jgxM1 LEU 18 HG -0.01 -0.01 0.01 -0.04 1.64 1.60 1jgxM1 LEU 18 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1jgxM1 LEU 18 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1jgxM1 GLY 19 H -0.01 -0.09 -0.21 -0.55 8.43 7.57 1jgxM1 GLY 19 HA2 -0.02 -0.09 0.29 -0.51 4.01 3.68 1jgxM1 GLY 19 HA3 -0.02 0.19 0.37 -0.51 4.01 4.04 1jgxM1 MET 20 H -0.02 0.04 0.10 -0.55 8.47 8.04 1jgxM1 MET 20 HA -0.02 -0.00 0.33 -0.75 4.52 4.08 1jgxM1 MET 20 HB2 -0.03 0.04 -0.01 -0.04 2.15 2.11 1jgxM1 MET 20 HB3 -0.03 -0.06 0.07 -0.04 2.03 1.98 1jgxM1 MET 20 HG2 -0.03 -0.04 0.11 -0.04 2.63 2.63 1jgxM1 MET 20 HG3 -0.03 0.04 0.05 -0.04 2.56 2.58 1jgxM1 MET 20 HE3 -0.02 -0.00 0.05 -0.04 2.10 2.08 1jgxM1 ASP 21 H -0.02 -0.03 0.19 -0.55 8.40 8.00 1jgxM1 ASP 21 HA -0.01 0.29 0.99 -0.75 4.63 5.15 1jgxM1 ASP 21 HB2 -0.01 -0.09 0.14 -0.04 2.71 2.71 1jgxM1 ASP 21 HB3 -0.01 0.11 0.00 -0.04 2.70 2.76 1jgxM1 GLU 22 H -0.02 -0.07 0.16 -0.55 8.60 8.12 1jgxM1 GLU 22 HA -0.02 0.01 0.36 -0.75 4.29 3.88 1jgxM1 GLU 22 HB2 -0.04 0.08 -0.07 -0.04 2.09 2.02 1jgxM1 GLU 22 HB3 -0.04 0.08 0.29 -0.04 1.99 2.28 1jgxM1 GLU 22 HG2 -0.03 -0.16 -0.09 -0.04 2.34 2.01 1jgxM1 GLU 22 HG3 -0.05 0.15 0.06 -0.04 2.34 2.47 1jgxM1 ASP 23 H -0.03 0.49 0.33 -0.55 8.40 8.64 1jgxM1 ASP 23 HA -0.01 0.11 0.68 -0.75 4.63 4.66 1jgxM1 ASP 23 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 1jgxM1 ASP 23 HB3 -0.02 -0.07 0.17 -0.04 2.70 2.74 1jgxM1 VAL 24 H -0.01 0.38 -0.13 -0.55 8.24 7.93 1jgxM1 VAL 24 HA 0.02 -0.11 0.33 -0.75 4.13 3.62 1jgxM1 VAL 24 HB 0.03 0.19 0.06 -0.04 2.12 2.36 1jgxM1 VAL 24 HG13 0.21 -0.04 -0.29 -0.04 0.97 0.80 1jgxM1 VAL 24 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 1jgxM1 ASN 25 H 0.18 0.07 0.15 -0.55 8.53 8.38 1jgxM1 ASN 25 HA 0.02 0.18 0.72 -0.75 4.76 4.93 1jgxM1 ASN 25 HB2 0.04 0.11 0.15 -0.04 2.88 3.14 1jgxM1 ASN 25 HB3 0.13 -0.04 0.24 -0.04 2.79 3.08 1jgxM1 ASN 25 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.95 1jgxM1 ASN 25 HD22 0.00 0.01 0.07 -0.04 7.74 7.79 1jgxM1 LEU 26 H -0.00 0.34 0.12 -0.55 8.37 8.28 1jgxM1 LEU 26 HA -0.04 0.08 0.26 -0.75 4.35 3.90 1jgxM1 LEU 26 HB2 -0.03 -0.03 0.02 -0.04 1.64 1.57 1jgxM1 LEU 26 HB3 -0.03 0.05 0.08 -0.04 1.64 1.70 1jgxM1 LEU 26 HG -0.00 0.09 0.12 -0.04 1.64 1.80 1jgxM1 LEU 26 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1jgxM1 LEU 26 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1jgxM1 ALA 27 H -0.06 0.00 -0.51 -0.55 8.40 7.28 1jgxM1 ALA 27 HA -0.07 0.12 0.40 -0.75 4.34 4.04 1jgxM1 ALA 27 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.35 1jgxM1 ASN 28 H -0.27 0.38 -0.16 -0.55 8.53 7.93 1jgxM1 ASN 28 HA -0.25 0.17 0.72 -0.75 4.76 4.65 1jgxM1 ASN 28 HB2 -1.12 0.16 0.07 -0.04 2.88 1.95 1jgxM1 ASN 28 HB3 -0.85 -0.20 0.08 -0.04 2.79 1.78 1jgxM1 ASN 28 HD21 -0.07 0.00 -0.01 -0.04 7.03 6.92 1jgxM1 ASN 28 HD22 -0.15 0.13 0.01 -0.04 7.74 7.69 1jgxM1 ARG 29 H -0.27 0.27 -0.27 -0.55 8.46 7.64 1jgxM1 ARG 29 HA -0.19 -0.00 0.59 -0.75 4.34 3.98 1jgxM1 ARG 29 HB2 -0.09 0.11 0.08 -0.04 1.90 1.96 1jgxM1 ARG 29 HB3 -0.05 0.09 -0.03 -0.04 1.80 1.77 1jgxM1 ARG 29 HG2 0.04 -0.08 -0.16 -0.04 1.67 1.43 1jgxM1 ARG 29 HG3 -0.06 -0.10 -0.10 -0.04 1.67 1.36 1jgxM1 ARG 29 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1jgxM1 ARG 29 HD3 0.00 0.11 -0.04 -0.04 3.22 3.24 1jgxM1 SER 30 H -0.06 0.25 0.19 -0.55 8.46 8.29 1jgxM1 SER 30 HA -0.05 0.17 0.70 -0.75 4.49 4.55 1jgxM1 SER 30 HB2 -0.03 -0.09 0.23 -0.04 3.95 4.03 1jgxM1 SER 30 HB3 -0.03 0.04 0.16 -0.04 3.93 4.05 1jgxM1 GLY 31 H -0.02 0.08 0.16 -0.55 8.43 8.10 1jgxM1 GLY 31 HA2 -0.02 0.17 0.72 -0.51 4.01 4.37 1jgxM1 GLY 31 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 1jgxM1 VAL 32 H -0.00 0.08 0.13 -0.55 8.24 7.90 1jgxM1 VAL 32 HA -0.04 -0.00 0.33 -0.75 4.13 3.66 1jgxM1 VAL 32 HB 0.03 -0.08 0.09 -0.04 2.12 2.12 1jgxM1 VAL 32 HG13 -0.07 0.15 -0.02 -0.04 0.97 0.99 1jgxM1 VAL 32 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.83 1jgxM1 GLY 33 H -0.07 0.44 0.21 -0.55 8.43 8.46 1jgxM1 GLY 33 HA2 -0.00 0.07 0.59 -0.51 4.01 4.16 1jgxM1 GLY 33 HA3 -0.03 -0.08 0.28 -0.51 4.01 3.66 1jgxM1 PRO 34 HA 0.19 0.13 0.40 -0.51 4.44 4.65 1jgxM1 PRO 34 HB2 0.09 -0.10 0.14 -0.04 2.28 2.36 1jgxM1 PRO 34 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1jgxM1 PRO 34 HG2 0.01 0.01 -0.07 -0.04 2.03 1.94 1jgxM1 PRO 34 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1jgxM1 PRO 34 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 1jgxM1 PRO 34 HD3 0.02 0.14 0.14 -0.04 3.65 3.90 1jgxM1 PHE 35 H 0.22 0.17 0.09 -0.55 8.34 8.26 1jgxM1 PHE 35 HA -0.02 0.39 0.80 -0.75 4.62 5.03 1jgxM1 PHE 35 HB2 -0.03 -0.05 0.05 -0.04 3.15 3.08 1jgxM1 PHE 35 HB3 -0.05 -0.02 -0.17 -0.04 3.06 2.78 1jgxM1 PHE 35 HD2 -0.03 -0.12 -0.32 -0.04 7.28 6.77 1jgxM1 PHE 35 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.29 1jgxM1 PHE 35 HZ -0.02 -0.05 -0.03 -0.04 7.32 7.18 1jgxM1 SER 36 H 0.00 0.61 0.16 -0.55 8.46 8.68 1jgxM1 SER 36 HA 0.04 0.10 0.78 -0.75 4.49 4.66 1jgxM1 SER 36 HB2 0.02 0.09 0.09 -0.04 3.95 4.11 1jgxM1 SER 36 HB3 0.01 0.12 0.21 -0.04 3.93 4.23 1jgxM1 THR 37 H 0.01 0.25 0.22 -0.55 8.28 8.22 1jgxM1 THR 37 HA -0.18 0.13 0.43 -0.75 4.39 4.02 1jgxM1 THR 37 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1jgxM1 THR 37 HG23 -0.20 0.02 -0.05 -0.04 1.22 0.94 1jgxM1 LEU 38 H 0.04 0.00 -0.10 -0.55 8.37 7.77 1jgxM1 LEU 38 HA 0.35 0.14 0.38 -0.75 4.35 4.46 1jgxM1 LEU 38 HB2 0.10 0.01 0.11 -0.04 1.64 1.83 1jgxM1 LEU 38 HB3 0.08 -0.12 0.12 -0.04 1.64 1.68 1jgxM1 LEU 38 HG 0.11 0.04 -0.17 -0.04 1.64 1.58 1jgxM1 LEU 38 HD13 0.13 0.01 0.01 -0.04 0.93 1.04 1jgxM1 LEU 38 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 1jgxM1 LEU 39 H 0.06 0.03 -0.12 -0.55 8.37 7.79 1jgxM1 LEU 39 HA 0.15 0.01 0.34 -0.75 4.35 4.10 1jgxM1 LEU 39 HB2 0.03 0.04 0.13 -0.04 1.64 1.79 1jgxM1 LEU 39 HB3 0.06 0.23 0.03 -0.04 1.64 1.92 1jgxM1 LEU 39 HG 0.05 -0.12 0.06 -0.04 1.64 1.58 1jgxM1 LEU 39 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1jgxM1 LEU 39 HD23 0.08 0.00 0.01 -0.04 0.89 0.94 1jgxM1 GLY 40 H -0.07 0.09 -0.83 -0.55 8.43 7.07 1jgxM1 GLY 40 HA2 -0.06 0.18 0.14 -0.51 4.01 3.76 1jgxM1 GLY 40 HA3 -0.26 -0.06 0.19 -0.51 4.01 3.37 1jgxM1 TRP 41 H 0.06 0.53 -0.37 -0.55 7.97 7.64 1jgxM1 TRP 41 HA 0.14 0.01 0.53 -0.75 4.62 4.55 1jgxM1 TRP 41 HB2 0.10 0.08 0.10 -0.04 3.23 3.46 1jgxM1 TRP 41 HB3 0.10 -0.09 0.07 -0.04 3.23 3.27 1jgxM1 TRP 41 HD1 -0.01 -0.03 0.15 -0.04 7.22 7.29 1jgxM1 TRP 41 HE1 -0.01 -0.12 -0.10 -0.04 10.20 9.93 1jgxM1 TRP 41 HE3 0.09 0.03 0.02 -0.04 7.59 7.69 1jgxM1 TRP 41 HZ2 -0.00 -0.05 -0.04 -0.04 7.44 7.30 1jgxM1 TRP 41 HZ3 0.03 0.06 -0.30 -0.04 7.13 6.88 1jgxM1 TRP 41 HH2 0.00 -0.02 -0.05 -0.04 7.19 7.09 1jgxM1 PHE 42 H 0.43 0.29 -0.14 -0.55 8.34 8.36 1jgxM1 PHE 42 HA 0.29 0.21 0.89 -0.75 4.62 5.25 1jgxM1 PHE 42 HB2 0.29 -0.07 0.07 -0.04 3.15 3.40 1jgxM1 PHE 42 HB3 0.14 -0.03 0.14 -0.04 3.06 3.27 1jgxM1 PHE 42 HD2 0.14 0.01 -0.00 -0.04 7.28 7.38 1jgxM1 PHE 42 HE2 -0.16 -0.03 0.00 -0.04 7.38 7.15 1jgxM1 PHE 42 HZ -0.07 -0.04 0.01 -0.04 7.32 7.17 1jgxM1 GLY 43 H 0.21 0.63 0.16 -0.55 8.43 8.90 1jgxM1 GLY 43 HA2 -0.03 0.16 0.71 -0.51 4.01 4.34 1jgxM1 GLY 43 HA3 0.02 -0.11 0.36 -0.51 4.01 3.78 1jgxM1 ASN 44 H 0.01 0.04 0.11 -0.55 8.53 8.14 1jgxM1 ASN 44 HA -0.01 0.08 0.43 -0.75 4.76 4.50 1jgxM1 ASN 44 HB2 -0.02 0.01 0.11 -0.04 2.88 2.94 1jgxM1 ASN 44 HB3 -0.04 -0.04 0.06 -0.04 2.79 2.72 1jgxM1 ASN 44 HD21 -0.02 -0.00 0.03 -0.04 7.03 6.99 1jgxM1 ASN 44 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 1jgxM1 ALA 45 H -0.02 0.02 0.20 -0.55 8.40 8.06 1jgxM1 ALA 45 HA -0.02 0.18 0.84 -0.75 4.34 4.58 1jgxM1 ALA 45 HB3 0.06 -0.02 -0.05 -0.04 1.41 1.35 1jgxM1 GLN 46 H -0.15 -0.08 0.12 -0.55 8.47 7.83 1jgxM1 GLN 46 HA -0.95 0.17 0.56 -0.75 4.36 3.39 1jgxM1 GLN 46 HB2 -0.35 -0.09 0.16 -0.04 2.15 1.83 1jgxM1 GLN 46 HB3 -0.22 -0.02 0.07 -0.04 2.02 1.81 1jgxM1 GLN 46 HG2 -0.35 0.27 -0.07 -0.04 2.40 2.21 1jgxM1 GLN 46 HG3 -0.86 -0.00 0.10 -0.04 2.39 1.60 1jgxM1 GLN 46 HE21 -0.06 0.41 0.19 -0.04 6.97 7.47 1jgxM1 GLN 46 HE22 -0.12 0.53 0.08 -0.04 7.69 8.14 1jgxM1 LEU 47 H -0.40 0.52 0.24 -0.55 8.37 8.18 1jgxM1 LEU 47 HA -0.11 0.09 0.79 -0.75 4.35 4.37 1jgxM1 LEU 47 HB2 -0.11 0.03 -0.05 -0.04 1.64 1.48 1jgxM1 LEU 47 HB3 -0.06 -0.06 -0.01 -0.04 1.64 1.47 1jgxM1 LEU 47 HG -0.10 0.08 -0.33 -0.04 1.64 1.25 1jgxM1 LEU 47 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1jgxM1 LEU 47 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.80 1jgxM1 GLY 48 H -0.06 0.08 0.04 -0.55 8.43 7.94 1jgxM1 GLY 48 HA2 -0.04 0.04 0.05 -0.51 4.01 3.55 1jgxM1 GLY 48 HA3 -0.05 0.03 0.39 -0.51 4.01 3.88 1jgxM1 PRO 49 HA -0.03 0.11 0.25 -0.51 4.44 4.26 1jgxM1 PRO 49 HB2 -0.03 -0.05 -0.17 -0.04 2.28 1.99 1jgxM1 PRO 49 HB3 -0.03 0.01 -0.56 -0.04 2.02 1.40 1jgxM1 PRO 49 HG2 -0.02 -0.02 -0.07 -0.04 2.03 1.88 1jgxM1 PRO 49 HG3 -0.02 0.09 0.01 -0.04 2.03 2.07 1jgxM1 PRO 49 HD2 -0.04 0.16 0.31 -0.04 3.68 4.07 1jgxM1 PRO 49 HD3 -0.04 0.03 0.08 -0.04 3.65 3.68 1jgxM1 ILE 50 H -0.01 0.17 0.15 -0.55 8.25 8.01 1jgxM1 ILE 50 HA 0.02 0.22 0.89 -0.75 4.18 4.56 1jgxM1 ILE 50 HB 0.01 -0.01 -0.00 -0.04 1.89 1.85 1jgxM1 ILE 50 HG12 0.05 0.11 -0.27 -0.04 1.49 1.34 1jgxM1 ILE 50 HG13 0.04 -0.01 0.08 -0.04 1.21 1.28 1jgxM1 ILE 50 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.86 1jgxM1 ILE 50 HD13 0.08 -0.00 -0.04 -0.04 0.88 0.87 1jgxM1 TYR 51 H 0.10 0.19 0.11 -0.55 8.29 8.14 1jgxM1 TYR 51 HA -0.05 0.17 0.73 -0.75 4.56 4.66 1jgxM1 TYR 51 HB2 -0.07 0.05 -0.04 -0.04 3.06 2.96 1jgxM1 TYR 51 HB3 -0.10 -0.01 0.10 -0.04 2.98 2.93 1jgxM1 TYR 51 HD2 -0.07 0.10 -0.61 -0.04 7.15 6.52 1jgxM1 TYR 51 HE2 -0.06 -0.11 -0.16 -0.04 6.85 6.48 1jgxM1 LEU 52 H -0.15 0.59 0.19 -0.55 8.37 8.46 1jgxM1 LEU 52 HA 0.09 0.15 0.82 -0.75 4.35 4.65 1jgxM1 LEU 52 HB2 -0.02 0.09 0.11 -0.04 1.64 1.77 1jgxM1 LEU 52 HB3 -0.02 -0.14 0.21 -0.04 1.64 1.65 1jgxM1 LEU 52 HG 0.05 -0.03 -0.08 -0.04 1.64 1.54 1jgxM1 LEU 52 HD13 0.06 0.02 -0.08 -0.04 0.93 0.89 1jgxM1 LEU 52 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1jgxM1 GLY 53 H -0.07 0.17 0.15 -0.55 8.43 8.13 1jgxM1 GLY 53 HA2 0.03 0.05 0.39 -0.51 4.01 3.97 1jgxM1 GLY 53 HA3 0.28 0.10 0.42 -0.51 4.01 4.30 1jgxM1 SER 54 H 0.05 0.16 0.15 -0.55 8.46 8.28 1jgxM1 SER 54 HA 0.03 0.10 0.37 -0.75 4.49 4.23 1jgxM1 SER 54 HB2 0.03 -0.08 0.20 -0.04 3.95 4.06 1jgxM1 SER 54 HB3 0.03 0.07 0.03 -0.04 3.93 4.02 1jgxM1 LEU 55 H 0.02 0.13 0.03 -0.55 8.37 8.01 1jgxM1 LEU 55 HA 0.05 0.05 0.38 -0.75 4.35 4.07 1jgxM1 LEU 55 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.68 1jgxM1 LEU 55 HB3 -0.06 0.06 -0.03 -0.04 1.64 1.57 1jgxM1 LEU 55 HG 0.01 0.06 -0.02 -0.04 1.64 1.64 1jgxM1 LEU 55 HD13 0.06 -0.00 0.06 -0.04 0.93 1.00 1jgxM1 LEU 55 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.77 1jgxM1 GLY 56 H 0.01 0.15 -0.45 -0.55 8.43 7.59 1jgxM1 GLY 56 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 1jgxM1 GLY 56 HA3 0.01 0.29 0.28 -0.51 4.01 4.09 1jgxM1 VAL 57 H 0.06 0.53 -0.14 -0.55 8.24 8.14 1jgxM1 VAL 57 HA 0.10 -0.01 0.35 -0.75 4.13 3.81 1jgxM1 VAL 57 HB 0.05 0.10 0.10 -0.04 2.12 2.33 1jgxM1 VAL 57 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 1jgxM1 VAL 57 HG23 0.04 0.08 -0.01 -0.04 0.95 1.01 1jgxM1 LEU 58 H 0.09 0.48 -0.16 -0.55 8.37 8.24 1jgxM1 LEU 58 HA 0.17 -0.00 0.36 -0.75 4.35 4.13 1jgxM1 LEU 58 HB2 0.10 -0.01 0.07 -0.04 1.64 1.75 1jgxM1 LEU 58 HB3 0.11 0.12 0.15 -0.04 1.64 1.98 1jgxM1 LEU 58 HG 0.15 -0.01 -0.24 -0.04 1.64 1.50 1jgxM1 LEU 58 HD13 0.16 -0.01 0.01 -0.04 0.93 1.06 1jgxM1 LEU 58 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 1jgxM1 SER 59 H 0.14 0.56 -0.13 -0.55 8.46 8.48 1jgxM1 SER 59 HA 0.13 -0.03 0.39 -0.75 4.49 4.22 1jgxM1 SER 59 HB2 0.25 0.18 0.23 -0.04 3.95 4.56 1jgxM1 SER 59 HB3 0.37 -0.02 0.04 -0.04 3.93 4.28 1jgxM1 LEU 60 H 0.18 0.62 0.04 -0.55 8.37 8.66 1jgxM1 LEU 60 HA 0.04 -0.02 0.35 -0.75 4.35 3.97 1jgxM1 LEU 60 HB2 0.14 0.11 0.12 -0.04 1.64 1.97 1jgxM1 LEU 60 HB3 0.12 0.03 0.04 -0.04 1.64 1.79 1jgxM1 LEU 60 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 1jgxM1 LEU 60 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 1jgxM1 LEU 60 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1jgxM1 PHE 61 H 0.23 0.65 -0.21 -0.55 8.34 8.46 1jgxM1 PHE 61 HA 0.02 0.00 0.48 -0.75 4.62 4.36 1jgxM1 PHE 61 HB2 0.04 -0.03 0.09 -0.04 3.15 3.21 1jgxM1 PHE 61 HB3 0.05 0.13 0.19 -0.04 3.06 3.38 1jgxM1 PHE 61 HD2 0.06 0.01 -0.01 -0.04 7.28 7.29 1jgxM1 PHE 61 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.37 1jgxM1 PHE 61 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.29 1jgxM1 SER 62 H 0.15 0.77 0.13 -0.55 8.46 8.96 1jgxM1 SER 62 HA -0.25 -0.05 0.44 -0.75 4.49 3.88 1jgxM1 SER 62 HB2 0.15 0.02 0.14 -0.04 3.95 4.22 1jgxM1 SER 62 HB3 0.06 0.08 0.24 -0.04 3.93 4.27 1jgxM1 GLY 63 H -0.04 1.04 -0.06 -0.55 8.43 8.82 1jgxM1 GLY 63 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 1jgxM1 GLY 63 HA3 -0.07 0.07 0.27 -0.51 4.01 3.77 1jgxM1 LEU 64 H -0.18 0.56 -0.12 -0.55 8.37 8.09 1jgxM1 LEU 64 HA -0.35 0.00 0.56 -0.75 4.35 3.81 1jgxM1 LEU 64 HB2 -0.14 0.13 0.19 -0.04 1.64 1.78 1jgxM1 LEU 64 HB3 -0.35 -0.08 0.05 -0.04 1.64 1.22 1jgxM1 LEU 64 HG -0.10 0.27 0.12 -0.04 1.64 1.89 1jgxM1 LEU 64 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.92 1jgxM1 LEU 64 HD23 -0.33 -0.03 -0.00 -0.04 0.89 0.49 1jgxM1 MET 65 H -0.45 0.59 -0.17 -0.55 8.47 7.90 1jgxM1 MET 65 HA -0.22 -0.02 0.44 -0.75 4.52 3.97 1jgxM1 MET 65 HB2 -1.10 0.33 0.26 -0.04 2.15 1.60 1jgxM1 MET 65 HB3 -2.06 -0.08 0.02 -0.04 2.03 -0.13 1jgxM1 MET 65 HG2 -1.44 0.16 0.01 -0.04 2.63 1.32 1jgxM1 MET 65 HG3 -1.17 -0.05 -0.00 -0.04 2.56 1.31 1jgxM1 MET 65 HE3 -0.09 -0.01 0.01 -0.04 2.10 1.97 1jgxM1 TRP 66 H -0.01 0.42 -0.18 -0.55 7.97 7.65 1jgxM1 TRP 66 HA -0.03 0.01 0.49 -0.75 4.62 4.34 1jgxM1 TRP 66 HB2 -0.03 -0.02 0.01 -0.04 3.23 3.14 1jgxM1 TRP 66 HB3 -0.13 0.17 0.16 -0.04 3.23 3.38 1jgxM1 TRP 66 HD1 -0.31 0.07 -0.09 -0.04 7.22 6.85 1jgxM1 TRP 66 HE1 -0.99 0.03 -0.10 -0.04 10.20 9.10 1jgxM1 TRP 66 HE3 -0.10 0.13 0.06 -0.04 7.59 7.64 1jgxM1 TRP 66 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.35 1jgxM1 TRP 66 HZ3 -0.05 -0.01 -0.02 -0.04 7.13 7.01 1jgxM1 TRP 66 HH2 -0.02 -0.00 -0.04 -0.04 7.19 7.08 1jgxM1 PHE 67 H 0.07 0.50 -0.06 -0.55 8.34 8.30 1jgxM1 PHE 67 HA -1.01 -0.01 0.35 -0.75 4.62 3.20 1jgxM1 PHE 67 HB2 -0.28 0.07 0.15 -0.04 3.15 3.05 1jgxM1 PHE 67 HB3 -0.60 0.10 0.12 -0.04 3.06 2.63 1jgxM1 PHE 67 HD2 -0.49 0.02 -0.08 -0.04 7.28 6.69 1jgxM1 PHE 67 HE2 -0.11 -0.00 -0.03 -0.04 7.38 7.19 1jgxM1 PHE 67 HZ -0.07 -0.00 -0.02 -0.04 7.32 7.18 1jgxM1 PHE 68 H -0.19 0.61 -0.31 -0.55 8.34 7.90 1jgxM1 PHE 68 HA -0.11 0.01 0.51 -0.75 4.62 4.28 1jgxM1 PHE 68 HB2 -0.10 0.08 0.16 -0.04 3.15 3.25 1jgxM1 PHE 68 HB3 -0.04 -0.07 -0.04 -0.04 3.06 2.87 1jgxM1 PHE 68 HD2 -0.02 -0.03 -0.10 -0.04 7.28 7.09 1jgxM1 PHE 68 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.33 1jgxM1 PHE 68 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.27 1jgxM1 THR 69 H -0.03 0.73 0.00 -0.55 8.28 8.44 1jgxM1 THR 69 HA 0.05 -0.04 0.39 -0.75 4.39 4.04 1jgxM1 THR 69 HB -0.11 0.07 0.25 -0.04 4.32 4.49 1jgxM1 THR 69 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.14 1jgxM1 ILE 70 H -0.44 0.52 -0.11 -0.55 8.25 7.68 1jgxM1 ILE 70 HA -0.23 -0.03 0.36 -0.75 4.18 3.54 1jgxM1 ILE 70 HB -0.87 0.13 0.11 -0.04 1.89 1.22 1jgxM1 ILE 70 HG12 -0.53 -0.04 0.05 -0.04 1.49 0.93 1jgxM1 ILE 70 HG13 -0.81 0.05 0.09 -0.04 1.21 0.49 1jgxM1 ILE 70 HG23 -0.88 -0.01 -0.16 -0.04 0.93 -0.17 1jgxM1 ILE 70 HD13 -1.38 -0.01 -0.06 -0.04 0.88 -0.61 1jgxM1 GLY 71 H -0.48 0.50 -0.13 -0.55 8.43 7.77 1jgxM1 GLY 71 HA2 -0.34 -0.04 0.33 -0.51 4.01 3.44 1jgxM1 GLY 71 HA3 -0.13 0.08 0.31 -0.51 4.01 3.76 1jgxM1 ILE 72 H 0.05 0.66 -0.26 -0.55 8.25 8.15 1jgxM1 ILE 72 HA 0.27 -0.00 0.45 -0.75 4.18 4.15 1jgxM1 ILE 72 HB 0.11 0.21 0.23 -0.04 1.89 2.40 1jgxM1 ILE 72 HG12 0.10 0.20 0.00 -0.04 1.49 1.76 1jgxM1 ILE 72 HG13 0.11 -0.06 -0.00 -0.04 1.21 1.22 1jgxM1 ILE 72 HG23 0.19 -0.03 -0.14 -0.04 0.93 0.91 1jgxM1 ILE 72 HD13 0.14 -0.02 -0.00 -0.04 0.88 0.95 1jgxM1 TRP 73 H 0.21 0.50 0.04 -0.55 7.97 8.17 1jgxM1 TRP 73 HA -0.31 -0.05 0.38 -0.75 4.62 3.88 1jgxM1 TRP 73 HB2 -0.08 -0.03 0.14 -0.04 3.23 3.22 1jgxM1 TRP 73 HB3 0.06 0.27 0.19 -0.04 3.23 3.71 1jgxM1 TRP 73 HD1 0.34 -0.02 -0.30 -0.04 7.22 7.20 1jgxM1 TRP 73 HE1 0.11 0.40 0.17 -0.04 10.20 10.84 1jgxM1 TRP 73 HE3 -0.41 -0.01 0.03 -0.04 7.59 7.15 1jgxM1 TRP 73 HZ2 0.09 0.06 0.07 -0.04 7.44 7.62 1jgxM1 TRP 73 HZ3 -0.01 -0.07 -0.00 -0.04 7.13 7.00 1jgxM1 TRP 73 HH2 0.10 0.05 0.08 -0.04 7.19 7.37 1jgxM1 PHE 74 H 0.35 0.52 -0.22 -0.55 8.34 8.43 1jgxM1 PHE 74 HA -0.51 -0.04 0.40 -0.75 4.62 3.72 1jgxM1 PHE 74 HB2 -0.05 0.14 0.11 -0.04 3.15 3.31 1jgxM1 PHE 74 HB3 -0.50 -0.02 -0.03 -0.04 3.06 2.47 1jgxM1 PHE 74 HD2 0.01 -0.04 -0.07 -0.04 7.28 7.14 1jgxM1 PHE 74 HE2 0.11 -0.02 -0.10 -0.04 7.38 7.33 1jgxM1 PHE 74 HZ 0.08 0.07 -0.12 -0.04 7.32 7.30 1jgxM1 TRP 75 H 0.13 0.61 -0.18 -0.55 7.97 7.98 1jgxM1 TRP 75 HA -0.28 -0.05 0.36 -0.75 4.62 3.90 1jgxM1 TRP 75 HB2 -0.31 0.26 0.23 -0.04 3.23 3.37 1jgxM1 TRP 75 HB3 -0.84 -0.10 0.01 -0.04 3.23 2.25 1jgxM1 TRP 75 HD1 -0.10 0.25 -0.02 -0.04 7.22 7.31 1jgxM1 TRP 75 HE1 -0.47 -0.03 -0.04 -0.04 10.20 9.62 1jgxM1 TRP 75 HE3 -0.14 -0.14 -0.07 -0.04 7.59 7.20 1jgxM1 TRP 75 HZ2 -0.59 -0.01 -0.03 -0.04 7.44 6.77 1jgxM1 TRP 75 HZ3 -0.02 0.10 -0.37 -0.04 7.13 6.80 1jgxM1 TRP 75 HH2 -0.18 -0.05 -0.01 -0.04 7.19 6.90 1jgxM1 TYR 76 H -0.24 0.42 -0.30 -0.55 8.29 7.63 1jgxM1 TYR 76 HA -0.88 -0.02 0.41 -0.75 4.56 3.32 1jgxM1 TYR 76 HB2 -0.74 0.35 0.33 -0.04 3.06 2.96 1jgxM1 TYR 76 HB3 -0.71 -0.03 0.05 -0.04 2.98 2.25 1jgxM1 TYR 76 HD2 -0.28 0.03 -0.02 -0.04 7.15 6.84 1jgxM1 TYR 76 HE2 0.32 -0.03 -0.02 -0.04 6.85 7.09 1jgxM1 GLN 77 H -0.65 0.50 0.08 -0.55 8.47 7.86 1jgxM1 GLN 77 HA -0.31 -0.01 0.36 -0.75 4.36 3.65 1jgxM1 GLN 77 HB2 -0.85 0.12 0.16 -0.04 2.15 1.54 1jgxM1 GLN 77 HB3 -0.13 -0.05 0.10 -0.04 2.02 1.90 1jgxM1 GLN 77 HG2 -0.77 -0.07 0.12 -0.04 2.40 1.64 1jgxM1 GLN 77 HG3 -0.91 0.21 0.10 -0.04 2.39 1.74 1jgxM1 GLN 77 HE21 0.33 0.05 0.11 -0.04 6.97 7.42 1jgxM1 GLN 77 HE22 -0.14 -0.03 0.07 -0.04 7.69 7.55 1jgxM1 ALA 78 H -0.70 0.61 -0.28 -0.55 8.40 7.48 1jgxM1 ALA 78 HA -0.09 0.02 0.36 -0.75 4.34 3.87 1jgxM1 ALA 78 HB3 -0.34 -0.02 0.02 -0.04 1.41 1.03 1jgxM1 GLY 79 H -0.36 0.82 -0.56 -0.55 8.43 7.79 1jgxM1 GLY 79 HA2 -0.19 0.07 0.38 -0.51 4.01 3.76 1jgxM1 GLY 79 HA3 -0.02 -0.03 0.44 -0.51 4.01 3.89 1jgxM1 TRP 80 H -0.37 0.56 -0.24 -0.55 7.97 7.36 1jgxM1 TRP 80 HA 0.51 -0.03 0.24 -0.75 4.62 4.59 1jgxM1 TRP 80 HB2 0.04 0.19 0.07 -0.04 3.23 3.49 1jgxM1 TRP 80 HB3 -0.01 -0.08 0.10 -0.04 3.23 3.21 1jgxM1 TRP 80 HD1 -0.04 0.07 -0.26 -0.04 7.22 6.95 1jgxM1 TRP 80 HE1 -0.21 -0.03 -0.04 -0.04 10.20 9.88 1jgxM1 TRP 80 HE3 -0.21 -0.02 0.00 -0.04 7.59 7.32 1jgxM1 TRP 80 HZ2 -0.16 -0.04 -0.05 -0.04 7.44 7.15 1jgxM1 TRP 80 HZ3 -0.14 -0.02 -0.02 -0.04 7.13 6.90 1jgxM1 TRP 80 HH2 0.21 -0.03 -0.05 -0.04 7.19 7.27 1jgxM1 ASN 81 H 0.19 0.32 -1.13 -0.55 8.53 7.37 1jgxM1 ASN 81 HA 0.21 0.07 0.54 -0.75 4.76 4.83 1jgxM1 ASN 81 HB2 0.12 0.11 0.14 -0.04 2.88 3.21 1jgxM1 ASN 81 HB3 0.10 0.12 0.24 -0.04 2.79 3.21 1jgxM1 ASN 81 HD21 0.06 -0.03 0.03 -0.04 7.03 7.05 1jgxM1 ASN 81 HD22 0.07 0.08 0.06 -0.04 7.74 7.91 1jgxM1 PRO 82 HA 0.34 0.06 0.36 -0.51 4.44 4.70 1jgxM1 PRO 82 HB2 0.18 -0.05 0.12 -0.04 2.28 2.49 1jgxM1 PRO 82 HB3 0.30 0.04 0.07 -0.04 2.02 2.38 1jgxM1 PRO 82 HG2 0.16 0.02 0.13 -0.04 2.03 2.30 1jgxM1 PRO 82 HG3 0.35 0.11 0.13 -0.04 2.03 2.58 1jgxM1 PRO 82 HD2 0.17 -0.00 0.27 -0.04 3.68 4.08 1jgxM1 PRO 82 HD3 0.27 0.51 0.54 -0.04 3.65 4.93 1jgxM1 ALA 83 H 0.13 0.16 -0.07 -0.55 8.40 8.07 1jgxM1 ALA 83 HA 0.08 0.06 0.39 -0.75 4.34 4.11 1jgxM1 ALA 83 HB3 0.06 0.02 0.06 -0.04 1.41 1.50 1jgxM1 VAL 84 H 0.09 0.13 -0.35 -0.55 8.24 7.56 1jgxM1 VAL 84 HA 0.02 -0.01 0.41 -0.75 4.13 3.79 1jgxM1 VAL 84 HB 0.08 0.39 0.25 -0.04 2.12 2.79 1jgxM1 VAL 84 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.92 1jgxM1 VAL 84 HG23 0.04 -0.03 0.05 -0.04 0.95 0.97 1jgxM1 PHE 85 H 0.10 0.57 -0.03 -0.55 8.34 8.43 1jgxM1 PHE 85 HA -0.03 -0.01 0.23 -0.75 4.62 4.06 1jgxM1 PHE 85 HB2 -0.90 0.02 -0.02 -0.04 3.15 2.21 1jgxM1 PHE 85 HB3 -0.44 0.13 0.13 -0.04 3.06 2.84 1jgxM1 PHE 85 HD2 -0.86 0.01 -0.22 -0.04 7.28 6.18 1jgxM1 PHE 85 HE2 -0.47 -0.02 -0.10 -0.04 7.38 6.75 1jgxM1 PHE 85 HZ -0.23 -0.02 -0.04 -0.04 7.32 7.00 1jgxM1 LEU 86 H 0.11 0.60 -0.16 -0.55 8.37 8.38 1jgxM1 LEU 86 HA -0.10 -0.02 0.39 -0.75 4.35 3.87 1jgxM1 LEU 86 HB2 0.07 0.09 0.14 -0.04 1.64 1.89 1jgxM1 LEU 86 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1jgxM1 LEU 86 HG 0.08 -0.04 -0.00 -0.04 1.64 1.63 1jgxM1 LEU 86 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1jgxM1 LEU 86 HD23 0.21 0.00 -0.03 -0.04 0.89 1.03 1jgxM1 ARG 87 H -0.04 0.61 -0.07 -0.55 8.46 8.41 1jgxM1 ARG 87 HA -0.07 -0.03 0.44 -0.75 4.34 3.93 1jgxM1 ARG 87 HB2 -0.03 0.03 0.17 -0.04 1.90 2.03 1jgxM1 ARG 87 HB3 -0.07 0.03 0.26 -0.04 1.80 1.97 1jgxM1 ARG 87 HG2 -0.11 -0.02 -0.17 -0.04 1.67 1.33 1jgxM1 ARG 87 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.59 1jgxM1 ARG 87 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1jgxM1 ARG 87 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 1jgxM1 ASP 88 H -0.21 0.66 0.05 -0.55 8.40 8.35 1jgxM1 ASP 88 HA -0.16 0.07 0.66 -0.75 4.63 4.45 1jgxM1 ASP 88 HB2 -0.88 0.09 0.06 -0.04 2.71 1.93 1jgxM1 ASP 88 HB3 -0.71 -0.10 0.17 -0.04 2.70 2.01 1jgxM1 LEU 89 H -0.46 0.47 -0.65 -0.55 8.37 7.19 1jgxM1 LEU 89 HA -0.51 0.07 0.40 -0.75 4.35 3.55 1jgxM1 LEU 89 HB2 -0.51 0.23 0.17 -0.04 1.64 1.49 1jgxM1 LEU 89 HB3 -0.88 -0.05 0.13 -0.04 1.64 0.79 1jgxM1 LEU 89 HG -0.35 -0.08 -0.13 -0.04 1.64 1.04 1jgxM1 LEU 89 HD13 -0.51 -0.01 0.00 -0.04 0.93 0.37 1jgxM1 LEU 89 HD23 -0.25 -0.01 -0.01 -0.04 0.89 0.57 1jgxM1 PHE 90 H -0.66 0.22 -0.03 -0.55 8.34 7.31 1jgxM1 PHE 90 HA -0.43 0.05 0.57 -0.75 4.62 4.05 1jgxM1 PHE 90 HB2 -1.19 0.06 0.06 -0.04 3.15 2.05 1jgxM1 PHE 90 HB3 -1.89 -0.11 0.17 -0.04 3.06 1.19 1jgxM1 PHE 90 HD2 -0.30 0.00 0.04 -0.04 7.28 6.99 1jgxM1 PHE 90 HE2 -0.09 0.02 0.02 -0.04 7.38 7.28 1jgxM1 PHE 90 HZ -0.07 0.01 0.02 -0.04 7.32 7.23 1jgxM1 PHE 91 H -0.21 0.19 -0.56 -0.55 8.34 7.21 1jgxM1 PHE 91 HA 0.00 0.05 0.79 -0.75 4.62 4.71 1jgxM1 PHE 91 HB2 -0.49 0.11 0.11 -0.04 3.15 2.84 1jgxM1 PHE 91 HB3 -0.15 -0.01 -0.00 -0.04 3.06 2.86 1jgxM1 PHE 91 HD2 -0.09 -0.02 -0.01 -0.04 7.28 7.13 1jgxM1 PHE 91 HE2 0.10 0.04 -0.00 -0.04 7.38 7.47 1jgxM1 PHE 91 HZ 0.18 0.00 -0.01 -0.04 7.32 7.45 1jgxM1 PHE 92 H -0.93 0.39 0.07 -0.55 8.34 7.32 1jgxM1 PHE 92 HA -0.27 0.01 0.34 -0.75 4.62 3.94 1jgxM1 PHE 92 HB2 -1.86 0.02 0.03 -0.04 3.15 1.30 1jgxM1 PHE 92 HB3 -1.14 -0.08 0.12 -0.04 3.06 1.92 1jgxM1 PHE 92 HD2 -0.52 -0.03 0.03 -0.04 7.28 6.71 1jgxM1 PHE 92 HE2 -0.53 0.12 -0.17 -0.04 7.38 6.76 1jgxM1 PHE 92 HZ -0.28 -0.05 -0.34 -0.04 7.32 6.60 1jgxM1 SER 93 H 0.09 0.17 0.17 -0.55 8.46 8.35 1jgxM1 SER 93 HA 0.33 0.23 0.49 -0.75 4.49 4.78 1jgxM1 SER 93 HB2 0.15 0.23 -0.09 -0.04 3.95 4.19 1jgxM1 SER 93 HB3 0.19 -0.04 -0.13 -0.04 3.93 3.92 1jgxM1 LEU 94 H 0.44 0.46 0.14 -0.55 8.37 8.85 1jgxM1 LEU 94 HA -0.07 0.15 0.94 -0.75 4.35 4.62 1jgxM1 LEU 94 HB2 0.10 -0.00 0.05 -0.04 1.64 1.75 1jgxM1 LEU 94 HB3 0.35 -0.02 0.25 -0.04 1.64 2.19 1jgxM1 LEU 94 HG 0.17 0.09 -0.17 -0.04 1.64 1.69 1jgxM1 LEU 94 HD13 -1.06 -0.03 -0.03 -0.04 0.93 -0.23 1jgxM1 LEU 94 HD23 -0.04 0.00 -0.20 -0.04 0.89 0.61 1jgxM1 GLU 95 H 0.10 0.16 -0.02 -0.55 8.60 8.30 1jgxM1 GLU 95 HA 0.01 0.07 0.50 -0.75 4.29 4.12 1jgxM1 GLU 95 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 1jgxM1 GLU 95 HB3 -0.02 0.15 0.04 -0.04 1.99 2.12 1jgxM1 GLU 95 HG2 0.16 -0.07 -0.09 -0.04 2.34 2.30 1jgxM1 GLU 95 HG3 0.11 0.00 -0.02 -0.04 2.34 2.39 1jgxM1 PRO 96 HA -1.12 -0.03 0.43 -0.51 4.44 3.21 1jgxM1 PRO 96 HB2 -0.97 0.11 -0.09 -0.04 2.28 1.29 1jgxM1 PRO 96 HB3 -2.84 -0.03 -0.01 -0.04 2.02 -0.90 1jgxM1 PRO 96 HG2 -0.34 0.04 -0.06 -0.04 2.03 1.63 1jgxM1 PRO 96 HG3 -0.48 0.28 -0.12 -0.04 2.03 1.67 1jgxM1 PRO 96 HD2 -0.20 0.01 0.13 -0.04 3.68 3.58 1jgxM1 PRO 96 HD3 -0.48 0.11 -0.06 -0.04 3.65 3.18 1jgxM1 PRO 97 HA -0.08 0.07 0.25 -0.51 4.44 4.17 1jgxM1 PRO 97 HB2 0.07 -0.01 0.04 -0.04 2.28 2.33 1jgxM1 PRO 97 HB3 -0.13 0.03 0.14 -0.04 2.02 2.02 1jgxM1 PRO 97 HG2 0.07 -0.01 -0.11 -0.04 2.03 1.95 1jgxM1 PRO 97 HG3 0.15 0.10 0.01 -0.04 2.03 2.25 1jgxM1 PRO 97 HD2 -0.62 0.14 0.06 -0.04 3.68 3.23 1jgxM1 PRO 97 HD3 -0.15 0.14 0.16 -0.04 3.65 3.77 1jgxM1 ALA 98 H 0.23 0.05 0.11 -0.55 8.40 8.25 1jgxM1 ALA 98 HA 0.05 0.20 0.42 -0.75 4.34 4.26 1jgxM1 ALA 98 HB3 0.14 -0.02 0.12 -0.04 1.41 1.62 1jgxM1 PRO 99 HA -0.02 0.07 0.37 -0.51 4.44 4.36 1jgxM1 PRO 99 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.23 1jgxM1 PRO 99 HB3 -0.03 0.09 0.07 -0.04 2.02 2.10 1jgxM1 PRO 99 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1jgxM1 PRO 99 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 1jgxM1 PRO 99 HD2 0.00 0.03 0.19 -0.04 3.68 3.87 1jgxM1 PRO 99 HD3 0.01 0.19 0.21 -0.04 3.65 4.03 1jgxM1 GLU 100 H -0.07 0.05 -0.30 -0.55 8.60 7.74 1jgxM1 GLU 100 HA -0.14 0.07 0.33 -0.75 4.29 3.80 1jgxM1 GLU 100 HB2 -0.57 -0.09 0.07 -0.04 2.09 1.45 1jgxM1 GLU 100 HB3 -0.48 0.03 -0.02 -0.04 1.99 1.49 1jgxM1 GLU 100 HG2 -0.20 0.01 0.03 -0.04 2.34 2.14 1jgxM1 GLU 100 HG3 -0.15 0.04 0.04 -0.04 2.34 2.23 1jgxM1 TYR 101 H -0.23 0.12 -0.14 -0.55 8.29 7.50 1jgxM1 TYR 101 HA 0.02 -0.00 0.33 -0.75 4.56 4.15 1jgxM1 TYR 101 HB2 0.05 0.19 -0.02 -0.04 3.06 3.24 1jgxM1 TYR 101 HB3 0.06 -0.15 0.11 -0.04 2.98 2.97 1jgxM1 TYR 101 HD2 0.03 0.07 0.03 -0.04 7.15 7.24 1jgxM1 TYR 101 HE2 0.03 -0.01 0.04 -0.04 6.85 6.86 1jgxM1 GLY 102 H 0.00 0.51 -0.73 -0.55 8.43 7.66 1jgxM1 GLY 102 HA2 -0.10 0.10 0.48 -0.51 4.01 3.98 1jgxM1 GLY 102 HA3 -0.08 -0.01 0.50 -0.51 4.01 3.91 1jgxM1 LEU 103 H -0.17 0.15 0.23 -0.55 8.37 8.04 1jgxM1 LEU 103 HA -1.09 0.09 0.75 -0.75 4.35 3.36 1jgxM1 LEU 103 HB2 -0.25 0.00 0.11 -0.04 1.64 1.46 1jgxM1 LEU 103 HB3 -0.42 -0.04 0.18 -0.04 1.64 1.32 1jgxM1 LEU 103 HG -0.52 0.10 -0.53 -0.04 1.64 0.65 1jgxM1 LEU 103 HD13 -0.36 0.03 0.02 -0.04 0.93 0.58 1jgxM1 LEU 103 HD23 -1.74 0.01 -0.26 -0.04 0.89 -1.14 1jgxM1 SER 104 H 0.10 0.72 -0.14 -0.55 8.46 8.59 1jgxM1 SER 104 HA 0.35 0.15 0.83 -0.75 4.49 5.06 1jgxM1 SER 104 HB2 0.21 -0.11 0.17 -0.04 3.95 4.18 1jgxM1 SER 104 HB3 0.14 0.07 0.12 -0.04 3.93 4.22 1jgxM1 PHE 105 H 0.65 0.15 0.18 -0.55 8.34 8.77 1jgxM1 PHE 105 HA 0.09 0.19 0.59 -0.75 4.62 4.74 1jgxM1 PHE 105 HB2 0.04 -0.03 0.05 -0.04 3.15 3.18 1jgxM1 PHE 105 HB3 0.00 0.02 0.12 -0.04 3.06 3.15 1jgxM1 PHE 105 HD2 0.05 -0.07 0.07 -0.04 7.28 7.29 1jgxM1 PHE 105 HE2 0.09 0.03 0.02 -0.04 7.38 7.48 1jgxM1 PHE 105 HZ 0.18 -0.01 -0.01 -0.04 7.32 7.45 1jgxM1 ALA 106 H 0.23 -0.05 -0.27 -0.55 8.40 7.76 1jgxM1 ALA 106 HA 0.11 0.04 0.32 -0.75 4.34 4.06 1jgxM1 ALA 106 HB3 0.18 -0.01 0.04 -0.04 1.41 1.58 1jgxM1 ALA 107 H -0.04 0.07 -0.21 -0.55 8.40 7.67 1jgxM1 ALA 107 HA -0.69 -0.03 0.32 -0.75 4.34 3.19 1jgxM1 ALA 107 HB3 -0.76 0.07 0.04 -0.04 1.41 0.71 1jgxM1 PRO 108 HA -0.01 0.17 0.53 -0.51 4.44 4.62 1jgxM1 PRO 108 HB2 0.05 -0.10 0.01 -0.04 2.28 2.19 1jgxM1 PRO 108 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1jgxM1 PRO 108 HG2 -0.02 -0.04 -0.07 -0.04 2.03 1.86 1jgxM1 PRO 108 HG3 0.07 0.07 0.02 -0.04 2.03 2.15 1jgxM1 PRO 108 HD2 -0.46 0.10 0.22 -0.04 3.68 3.50 1jgxM1 PRO 108 HD3 -0.01 0.15 0.12 -0.04 3.65 3.87 1jgxM1 LEU 109 H 0.04 0.21 0.16 -0.55 8.37 8.22 1jgxM1 LEU 109 HA -0.02 -0.03 0.41 -0.75 4.35 3.95 1jgxM1 LEU 109 HB2 0.12 -0.07 0.20 -0.04 1.64 1.85 1jgxM1 LEU 109 HB3 0.07 0.04 0.04 -0.04 1.64 1.75 1jgxM1 LEU 109 HG 0.08 0.03 0.12 -0.04 1.64 1.82 1jgxM1 LEU 109 HD13 0.10 0.02 0.02 -0.04 0.93 1.03 1jgxM1 LEU 109 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1jgxM1 LYS 110 H 0.14 0.15 -0.02 -0.55 8.42 8.12 1jgxM1 LYS 110 HA 0.17 0.08 0.39 -0.75 4.32 4.21 1jgxM1 LYS 110 HB2 0.21 -0.01 0.06 -0.04 1.87 2.08 1jgxM1 LYS 110 HB3 0.33 0.07 0.20 -0.04 1.79 2.35 1jgxM1 LYS 110 HG2 0.69 0.04 0.07 -0.04 1.46 2.22 1jgxM1 LYS 110 HG3 0.38 -0.07 0.07 -0.04 1.46 1.80 1jgxM1 LYS 110 HD2 0.23 -0.01 0.04 -0.04 1.69 1.91 1jgxM1 LYS 110 HD3 0.26 0.04 0.05 -0.04 1.68 1.99 1jgxM1 LYS 110 HE2 0.19 0.02 0.02 -0.04 2.99 3.19 1jgxM1 LYS 110 HE3 0.35 0.02 0.03 -0.04 2.99 3.35 1jgxM1 GLU 111 H -0.05 0.34 -1.28 -0.55 8.60 7.06 1jgxM1 GLU 111 HA 0.00 0.19 0.66 -0.75 4.29 4.39 1jgxM1 GLU 111 HB2 -0.12 0.01 0.08 -0.04 2.09 2.01 1jgxM1 GLU 111 HB3 0.01 -0.05 0.17 -0.04 1.99 2.09 1jgxM1 GLU 111 HG2 0.10 0.34 -0.65 -0.04 2.34 2.10 1jgxM1 GLU 111 HG3 0.08 -0.10 -0.26 -0.04 2.34 2.01 1jgxM1 GLY 112 H -0.16 0.18 0.02 -0.55 8.43 7.93 1jgxM1 GLY 112 HA2 -0.02 0.15 0.23 -0.51 4.01 3.86 1jgxM1 GLY 112 HA3 -0.10 0.15 0.45 -0.51 4.01 4.00 1jgxM1 GLY 113 H -0.10 0.50 -0.34 -0.55 8.43 7.95 1jgxM1 GLY 113 HA2 -0.03 0.18 0.34 -0.51 4.01 4.00 1jgxM1 GLY 113 HA3 -0.04 0.02 -0.06 -0.51 4.01 3.42 1jgxM1 LEU 114 H -0.11 0.39 0.09 -0.55 8.37 8.19 1jgxM1 LEU 114 HA -0.04 0.05 0.41 -0.75 4.35 4.01 1jgxM1 LEU 114 HB2 -0.19 -0.02 0.09 -0.04 1.64 1.48 1jgxM1 LEU 114 HB3 -0.40 0.05 0.00 -0.04 1.64 1.25 1jgxM1 LEU 114 HG -0.11 0.02 -0.05 -0.04 1.64 1.45 1jgxM1 LEU 114 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 1jgxM1 LEU 114 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 1jgxM1 TRP 115 H 0.06 0.07 -0.42 -0.55 7.97 7.13 1jgxM1 TRP 115 HA 0.03 0.02 0.35 -0.75 4.62 4.26 1jgxM1 TRP 115 HB2 -0.12 0.15 -0.11 -0.04 3.23 3.11 1jgxM1 TRP 115 HB3 -0.11 0.16 0.08 -0.04 3.23 3.32 1jgxM1 TRP 115 HD1 0.02 0.27 -0.14 -0.04 7.22 7.32 1jgxM1 TRP 115 HE1 -0.55 0.26 -0.01 -0.04 10.20 9.86 1jgxM1 TRP 115 HE3 -0.22 0.07 -0.20 -0.04 7.59 7.19 1jgxM1 TRP 115 HZ2 -0.16 0.03 0.01 -0.04 7.44 7.27 1jgxM1 TRP 115 HZ3 -0.70 -0.01 -0.00 -0.04 7.13 6.37 1jgxM1 TRP 115 HH2 -0.10 0.11 0.08 -0.04 7.19 7.24 1jgxM1 LEU 116 H 0.19 0.52 -0.28 -0.55 8.37 8.25 1jgxM1 LEU 116 HA -0.17 0.02 0.38 -0.75 4.35 3.83 1jgxM1 LEU 116 HB2 -0.01 0.26 0.25 -0.04 1.64 2.10 1jgxM1 LEU 116 HB3 -0.10 -0.09 0.01 -0.04 1.64 1.42 1jgxM1 LEU 116 HG 0.15 0.10 0.09 -0.04 1.64 1.94 1jgxM1 LEU 116 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.78 1jgxM1 LEU 116 HD23 -0.70 -0.02 0.00 -0.04 0.89 0.13 1jgxM1 ILE 117 H -0.05 0.39 -0.19 -0.55 8.25 7.86 1jgxM1 ILE 117 HA -0.13 0.02 0.44 -0.75 4.18 3.76 1jgxM1 ILE 117 HB -0.01 0.09 0.20 -0.04 1.89 2.13 1jgxM1 ILE 117 HG12 -0.10 -0.03 0.03 -0.04 1.49 1.35 1jgxM1 ILE 117 HG13 -0.04 0.16 0.05 -0.04 1.21 1.34 1jgxM1 ILE 117 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1jgxM1 ILE 117 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 1jgxM1 ALA 118 H -0.06 0.53 -0.04 -0.55 8.40 8.28 1jgxM1 ALA 118 HA 0.24 -0.05 0.37 -0.75 4.34 4.15 1jgxM1 ALA 118 HB3 -0.25 0.04 0.14 -0.04 1.41 1.29 1jgxM1 SER 119 H -0.38 0.71 -0.12 -0.55 8.46 8.12 1jgxM1 SER 119 HA -0.10 -0.04 0.38 -0.75 4.49 3.98 1jgxM1 SER 119 HB2 -0.61 0.11 0.14 -0.04 3.95 3.54 1jgxM1 SER 119 HB3 -0.40 -0.04 0.02 -0.04 3.93 3.47 1jgxM1 PHE 120 H -0.04 0.60 -0.12 -0.55 8.34 8.23 1jgxM1 PHE 120 HA -0.07 -0.03 0.39 -0.75 4.62 4.15 1jgxM1 PHE 120 HB2 -0.16 0.03 0.16 -0.04 3.15 3.14 1jgxM1 PHE 120 HB3 -0.30 0.21 0.25 -0.04 3.06 3.17 1jgxM1 PHE 120 HD2 -0.42 0.03 -0.04 -0.04 7.28 6.81 1jgxM1 PHE 120 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.25 1jgxM1 PHE 120 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.27 1jgxM1 PHE 121 H 0.05 0.60 -0.10 -0.55 8.34 8.34 1jgxM1 PHE 121 HA -0.16 -0.04 0.47 -0.75 4.62 4.13 1jgxM1 PHE 121 HB2 0.12 0.17 0.16 -0.04 3.15 3.56 1jgxM1 PHE 121 HB3 0.06 0.02 0.02 -0.04 3.06 3.12 1jgxM1 PHE 121 HD2 0.07 -0.02 -0.07 -0.04 7.28 7.21 1jgxM1 PHE 121 HE2 0.15 -0.02 -0.03 -0.04 7.38 7.44 1jgxM1 PHE 121 HZ 0.14 -0.02 -0.02 -0.04 7.32 7.38 1jgxM1 MET 122 H 0.04 0.72 0.01 -0.55 8.47 8.68 1jgxM1 MET 122 HA -0.38 -0.06 0.42 -0.75 4.52 3.75 1jgxM1 MET 122 HB2 -0.98 0.07 0.11 -0.04 2.15 1.31 1jgxM1 MET 122 HB3 -0.24 0.10 0.08 -0.04 2.03 1.93 1jgxM1 MET 122 HG2 -0.79 -0.08 0.02 -0.04 2.63 1.74 1jgxM1 MET 122 HG3 -2.39 -0.04 0.03 -0.04 2.56 0.12 1jgxM1 MET 122 HE3 0.52 0.00 -0.07 -0.04 2.10 2.51 1jgxM1 PHE 123 H 0.11 0.83 -0.12 -0.55 8.34 8.61 1jgxM1 PHE 123 HA 0.40 -0.04 0.37 -0.75 4.62 4.59 1jgxM1 PHE 123 HB2 -0.01 0.06 0.07 -0.04 3.15 3.23 1jgxM1 PHE 123 HB3 -0.14 0.19 0.16 -0.04 3.06 3.23 1jgxM1 PHE 123 HD2 -0.10 0.03 -0.16 -0.04 7.28 7.02 1jgxM1 PHE 123 HE2 -0.30 -0.02 -0.03 -0.04 7.38 7.00 1jgxM1 PHE 123 HZ -0.28 -0.01 -0.01 -0.04 7.32 6.97 1jgxM1 VAL 124 H -0.02 0.49 -0.23 -0.55 8.24 7.93 1jgxM1 VAL 124 HA 0.13 0.00 0.52 -0.75 4.13 4.03 1jgxM1 VAL 124 HB -0.02 0.14 0.21 -0.04 2.12 2.41 1jgxM1 VAL 124 HG13 0.11 -0.03 -0.13 -0.04 0.97 0.88 1jgxM1 VAL 124 HG23 -0.31 0.05 0.05 -0.04 0.95 0.70 1jgxM1 ALA 125 H -0.03 0.68 0.03 -0.55 8.40 8.53 1jgxM1 ALA 125 HA 0.03 -0.07 0.39 -0.75 4.34 3.94 1jgxM1 ALA 125 HB3 -0.15 0.03 0.06 -0.04 1.41 1.30 1jgxM1 VAL 126 H -0.26 0.59 -0.28 -0.55 8.24 7.73 1jgxM1 VAL 126 HA -0.24 0.04 0.50 -0.75 4.13 3.68 1jgxM1 VAL 126 HB -0.98 0.07 0.13 -0.04 2.12 1.31 1jgxM1 VAL 126 HG13 -1.27 -0.02 -0.14 -0.04 0.97 -0.50 1jgxM1 VAL 126 HG23 -1.06 0.05 0.00 -0.04 0.95 -0.10 1jgxM1 TRP 127 H -0.22 0.50 0.06 -0.55 7.97 7.76 1jgxM1 TRP 127 HA -0.02 -0.02 0.40 -0.75 4.62 4.22 1jgxM1 TRP 127 HB2 -0.22 0.19 0.22 -0.04 3.23 3.37 1jgxM1 TRP 127 HB3 -0.06 -0.06 0.03 -0.04 3.23 3.10 1jgxM1 TRP 127 HD1 -1.69 0.20 0.11 -0.04 7.22 5.81 1jgxM1 TRP 127 HE1 -0.53 0.01 0.01 -0.04 10.20 9.66 1jgxM1 TRP 127 HE3 -0.17 -0.08 0.08 -0.04 7.59 7.38 1jgxM1 TRP 127 HZ2 -0.08 0.02 -0.02 -0.04 7.44 7.32 1jgxM1 TRP 127 HZ3 -1.18 -0.03 -0.01 -0.04 7.13 5.88 1jgxM1 TRP 127 HH2 -0.32 0.00 -0.02 -0.04 7.19 6.81 1jgxM1 SER 128 H 0.18 0.72 -0.22 -0.55 8.46 8.60 1jgxM1 SER 128 HA 0.18 -0.01 0.49 -0.75 4.49 4.40 1jgxM1 SER 128 HB2 0.12 -0.05 0.05 -0.04 3.95 4.03 1jgxM1 SER 128 HB3 0.14 -0.02 0.06 -0.04 3.93 4.07 1jgxM1 TRP 129 H 0.29 0.49 -0.13 -0.55 7.97 8.06 1jgxM1 TRP 129 HA -0.00 -0.06 0.37 -0.75 4.62 4.17 1jgxM1 TRP 129 HB2 -0.05 0.12 0.23 -0.04 3.23 3.48 1jgxM1 TRP 129 HB3 0.01 0.14 0.20 -0.04 3.23 3.54 1jgxM1 TRP 129 HD1 -0.16 0.02 -0.21 -0.04 7.22 6.83 1jgxM1 TRP 129 HE1 -0.35 -0.02 -0.02 -0.04 10.20 9.77 1jgxM1 TRP 129 HE3 -0.06 0.01 0.05 -0.04 7.59 7.55 1jgxM1 TRP 129 HZ2 -0.15 -0.01 -0.01 -0.04 7.44 7.24 1jgxM1 TRP 129 HZ3 -0.05 0.00 0.02 -0.04 7.13 7.06 1jgxM1 TRP 129 HH2 -0.08 -0.00 0.00 -0.04 7.19 7.07 1jgxM1 TRP 130 H 0.42 0.50 -0.31 -0.55 7.97 8.03 1jgxM1 TRP 130 HA 0.47 0.01 0.44 -0.75 4.62 4.80 1jgxM1 TRP 130 HB2 -0.23 0.02 0.04 -0.04 3.23 3.02 1jgxM1 TRP 130 HB3 0.18 0.16 0.18 -0.04 3.23 3.71 1jgxM1 TRP 130 HD1 -0.13 -0.02 -0.07 -0.04 7.22 6.97 1jgxM1 TRP 130 HE1 0.11 0.46 0.05 -0.04 10.20 10.77 1jgxM1 TRP 130 HE3 0.22 0.08 -0.04 -0.04 7.59 7.81 1jgxM1 TRP 130 HZ2 0.04 -0.03 -0.12 -0.04 7.44 7.29 1jgxM1 TRP 130 HZ3 -0.01 0.00 -0.02 -0.04 7.13 7.06 1jgxM1 TRP 130 HH2 0.05 -0.00 -0.04 -0.04 7.19 7.15 1jgxM1 GLY 131 H 0.35 0.58 -0.01 -0.55 8.43 8.81 1jgxM1 GLY 131 HA2 -0.40 -0.02 0.40 -0.51 4.01 3.48 1jgxM1 GLY 131 HA3 0.03 0.08 0.35 -0.51 4.01 3.97 1jgxM1 ARG 132 H -0.19 0.52 -0.37 -0.55 8.46 7.87 1jgxM1 ARG 132 HA -0.30 -0.05 0.43 -0.75 4.34 3.67 1jgxM1 ARG 132 HB2 -0.37 0.02 0.00 -0.04 1.90 1.52 1jgxM1 ARG 132 HB3 -0.83 0.26 0.15 -0.04 1.80 1.34 1jgxM1 ARG 132 HG2 -0.72 -0.00 -0.13 -0.04 1.67 0.77 1jgxM1 ARG 132 HG3 -0.42 -0.09 0.02 -0.04 1.67 1.14 1jgxM1 ARG 132 HD2 -0.41 -0.06 -0.07 -0.04 3.22 2.64 1jgxM1 ARG 132 HD3 -1.55 0.04 0.02 -0.04 3.22 1.68 1jgxM1 THR 133 H -0.48 0.54 -0.11 -0.55 8.28 7.69 1jgxM1 THR 133 HA -0.42 0.02 0.38 -0.75 4.39 3.62 1jgxM1 THR 133 HB -0.30 -0.09 0.03 -0.04 4.32 3.92 1jgxM1 THR 133 HG23 -0.39 0.10 0.11 -0.04 1.22 0.99 1jgxM1 TYR 134 H -0.50 0.37 -0.35 -0.55 8.29 7.25 1jgxM1 TYR 134 HA -0.57 -0.01 0.55 -0.75 4.56 3.78 1jgxM1 TYR 134 HB2 -1.23 0.00 0.08 -0.04 3.06 1.88 1jgxM1 TYR 134 HB3 -0.67 0.15 0.19 -0.04 2.98 2.61 1jgxM1 TYR 134 HD2 -0.57 0.02 -0.22 -0.04 7.15 6.34 1jgxM1 TYR 134 HE2 -0.17 -0.00 -0.03 -0.04 6.85 6.61 1jgxM1 LEU 135 H -0.19 0.67 0.03 -0.55 8.37 8.34 1jgxM1 LEU 135 HA -0.06 0.01 0.46 -0.75 4.35 4.00 1jgxM1 LEU 135 HB2 -0.19 0.16 0.25 -0.04 1.64 1.81 1jgxM1 LEU 135 HB3 -0.20 -0.04 -0.02 -0.04 1.64 1.34 1jgxM1 LEU 135 HG -0.07 -0.04 0.03 -0.04 1.64 1.52 1jgxM1 LEU 135 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1jgxM1 LEU 135 HD23 -0.09 0.02 -0.02 -0.04 0.89 0.77 1jgxM1 ARG 136 H -0.33 0.74 -0.01 -0.55 8.46 8.31 1jgxM1 ARG 136 HA -0.34 -0.01 0.32 -0.75 4.34 3.55 1jgxM1 ARG 136 HB2 -0.32 0.06 0.05 -0.04 1.90 1.64 1jgxM1 ARG 136 HB3 -0.28 -0.03 0.00 -0.04 1.80 1.46 1jgxM1 ARG 136 HG2 -0.42 0.18 0.02 -0.04 1.67 1.40 1jgxM1 ARG 136 HG3 -0.35 -0.02 -0.00 -0.04 1.67 1.26 1jgxM1 ARG 136 HD2 -0.68 0.03 -0.03 -0.04 3.22 2.50 1jgxM1 ARG 136 HD3 -0.57 -0.03 0.01 -0.04 3.22 2.60 1jgxM1 ALA 137 H -0.34 0.29 -0.71 -0.55 8.40 7.10 1jgxM1 ALA 137 HA -0.22 0.01 0.48 -0.75 4.34 3.85 1jgxM1 ALA 137 HB3 -0.37 0.10 0.06 -0.04 1.41 1.15 1jgxM1 GLN 138 H -0.33 0.41 0.03 -0.55 8.47 8.03 1jgxM1 GLN 138 HA -0.18 0.05 0.36 -0.75 4.36 3.83 1jgxM1 GLN 138 HB2 -0.21 0.07 0.18 -0.04 2.15 2.15 1jgxM1 GLN 138 HB3 -0.10 0.03 0.07 -0.04 2.02 1.97 1jgxM1 GLN 138 HG2 -0.05 -0.01 0.01 -0.04 2.40 2.31 1jgxM1 GLN 138 HG3 -0.09 -0.01 0.04 -0.04 2.39 2.29 1jgxM1 GLN 138 HE21 0.19 -0.02 -0.01 -0.04 6.97 7.09 1jgxM1 GLN 138 HE22 0.17 -0.01 -0.01 -0.04 7.69 7.81 1jgxM1 ALA 139 H -0.17 0.48 -0.27 -0.55 8.40 7.89 1jgxM1 ALA 139 HA -0.08 0.02 0.34 -0.75 4.34 3.87 1jgxM1 ALA 139 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.24 1jgxM1 LEU 140 H -0.14 0.36 -0.28 -0.55 8.37 7.77 1jgxM1 LEU 140 HA -0.07 0.04 0.62 -0.75 4.35 4.18 1jgxM1 LEU 140 HB2 -0.12 0.06 0.13 -0.04 1.64 1.67 1jgxM1 LEU 140 HB3 -0.08 -0.07 0.12 -0.04 1.64 1.56 1jgxM1 LEU 140 HG -0.11 0.04 -0.03 -0.04 1.64 1.49 1jgxM1 LEU 140 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1jgxM1 LEU 140 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.61 1jgxM1 GLY 141 H -0.10 0.33 -0.43 -0.55 8.43 7.69 1jgxM1 GLY 141 HA2 -0.07 0.04 0.31 -0.51 4.01 3.77 1jgxM1 GLY 141 HA3 -0.06 0.00 0.42 -0.51 4.01 3.86 1jgxM1 MET 142 H -0.12 0.27 -0.21 -0.55 8.47 7.86 1jgxM1 MET 142 HA -0.08 0.10 0.63 -0.75 4.52 4.42 1jgxM1 MET 142 HB2 -0.14 0.03 0.04 -0.04 2.15 2.04 1jgxM1 MET 142 HB3 -0.11 -0.13 0.13 -0.04 2.03 1.89 1jgxM1 MET 142 HG2 -0.09 -0.02 -0.02 -0.04 2.63 2.45 1jgxM1 MET 142 HG3 -0.10 0.10 -0.21 -0.04 2.56 2.31 1jgxM1 MET 142 HE3 -0.10 -0.01 0.01 -0.04 2.10 1.95 1jgxM1 GLY 143 H -0.05 0.05 0.15 -0.55 8.43 8.04 1jgxM1 GLY 143 HA2 -0.00 0.15 0.42 -0.51 4.01 4.07 1jgxM1 GLY 143 HA3 0.17 -0.02 0.36 -0.51 4.01 4.01 1jgxM1 LYS 144 H -0.07 0.18 0.12 -0.55 8.42 8.09 1jgxM1 LYS 144 HA -0.42 0.27 0.77 -0.75 4.32 4.18 1jgxM1 LYS 144 HB2 -0.43 0.01 0.11 -0.04 1.87 1.52 1jgxM1 LYS 144 HB3 -0.91 -0.03 0.20 -0.04 1.79 1.00 1jgxM1 LYS 144 HG2 -0.24 -0.00 0.02 -0.04 1.46 1.20 1jgxM1 LYS 144 HG3 -0.46 0.03 0.02 -0.04 1.46 1.01 1jgxM1 LYS 144 HD2 -1.48 0.02 0.05 -0.04 1.69 0.24 1jgxM1 LYS 144 HD3 -0.56 0.08 -0.29 -0.04 1.68 0.87 1jgxM1 LYS 144 HE2 -0.53 -0.03 -0.03 -0.04 2.99 2.36 1jgxM1 LYS 144 HE3 -0.47 -0.02 -0.10 -0.04 2.99 2.35 1jgxM1 HIS 145 H 0.23 0.14 -0.45 -0.55 8.41 7.79 1jgxM1 HIS 145 HA 0.05 0.06 0.34 -0.75 4.63 4.32 1jgxM1 HIS 145 HB2 -0.09 0.02 0.04 -0.04 3.26 3.19 1jgxM1 HIS 145 HB3 -0.06 0.06 -0.02 -0.04 3.20 3.13 1jgxM1 HIS 145 HD2 -0.04 0.04 -0.00 -0.04 6.97 6.92 1jgxM1 HIS 145 HE1 0.00 0.04 0.03 -0.04 7.75 7.78 1jgxM1 THR 146 H -0.08 0.18 -0.18 -0.55 8.28 7.65 1jgxM1 THR 146 HA -0.02 0.06 0.35 -0.75 4.39 4.02 1jgxM1 THR 146 HB -0.18 0.08 0.00 -0.04 4.32 4.18 1jgxM1 THR 146 HG23 -0.11 0.01 -0.04 -0.04 1.22 1.05 1jgxM1 ALA 147 H -0.33 0.16 -0.34 -0.55 8.40 7.34 1jgxM1 ALA 147 HA -0.14 0.07 0.32 -0.75 4.34 3.83 1jgxM1 ALA 147 HB3 -0.76 0.04 0.02 -0.04 1.41 0.67 1jgxM1 TRP 148 H -0.27 0.42 -0.08 -0.55 7.97 7.50 1jgxM1 TRP 148 HA 0.24 0.06 0.47 -0.75 4.62 4.63 1jgxM1 TRP 148 HB2 -0.07 0.04 0.14 -0.04 3.23 3.31 1jgxM1 TRP 148 HB3 -0.03 0.00 0.01 -0.04 3.23 3.16 1jgxM1 TRP 148 HD1 -0.17 -0.06 -0.11 -0.04 7.22 6.83 1jgxM1 TRP 148 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.08 1jgxM1 TRP 148 HE3 0.31 0.00 -0.04 -0.04 7.59 7.82 1jgxM1 TRP 148 HZ2 0.19 0.00 -0.01 -0.04 7.44 7.58 1jgxM1 TRP 148 HZ3 0.44 0.02 -0.05 -0.04 7.13 7.50 1jgxM1 TRP 148 HH2 0.27 0.02 -0.03 -0.04 7.19 7.42 1jgxM1 ALA 149 H 0.17 0.59 0.02 -0.55 8.40 8.63 1jgxM1 ALA 149 HA 0.04 0.01 0.41 -0.75 4.34 4.05 1jgxM1 ALA 149 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1jgxM1 PHE 150 H 0.32 0.54 -0.31 -0.55 8.34 8.34 1jgxM1 PHE 150 HA 0.07 -0.02 0.43 -0.75 4.62 4.35 1jgxM1 PHE 150 HB2 0.08 0.04 0.11 -0.04 3.15 3.34 1jgxM1 PHE 150 HB3 0.27 0.17 0.12 -0.04 3.06 3.58 1jgxM1 PHE 150 HD2 0.15 -0.02 0.06 -0.04 7.28 7.43 1jgxM1 PHE 150 HE2 0.06 0.00 -0.12 -0.04 7.38 7.28 1jgxM1 PHE 150 HZ -0.17 0.01 -0.06 -0.04 7.32 7.07 1jgxM1 LEU 151 H 0.37 0.46 -0.31 -0.55 8.37 8.35 1jgxM1 LEU 151 HA -0.23 -0.01 0.47 -0.75 4.35 3.83 1jgxM1 LEU 151 HB2 0.46 0.07 0.21 -0.04 1.64 2.34 1jgxM1 LEU 151 HB3 0.26 0.18 0.19 -0.04 1.64 2.22 1jgxM1 LEU 151 HG 0.05 -0.04 -0.06 -0.04 1.64 1.55 1jgxM1 LEU 151 HD13 -0.29 -0.02 0.05 -0.04 0.93 0.63 1jgxM1 LEU 151 HD23 0.21 -0.01 -0.00 -0.04 0.89 1.05 1jgxM1 SER 152 H 0.13 0.42 -0.21 -0.55 8.46 8.26 1jgxM1 SER 152 HA 0.14 0.01 0.37 -0.75 4.49 4.26 1jgxM1 SER 152 HB2 0.06 -0.02 0.18 -0.04 3.95 4.12 1jgxM1 SER 152 HB3 0.09 0.16 0.22 -0.04 3.93 4.37 1jgxM1 ALA 153 H 0.12 0.32 -0.13 -0.55 8.40 8.16 1jgxM1 ALA 153 HA 0.10 -0.01 0.48 -0.75 4.34 4.16 1jgxM1 ALA 153 HB3 0.13 0.04 0.10 -0.04 1.41 1.63 1jgxM1 ILE 154 H -0.14 0.44 -0.28 -0.55 8.25 7.72 1jgxM1 ILE 154 HA -0.14 -0.01 0.45 -0.75 4.18 3.73 1jgxM1 ILE 154 HB -0.43 0.10 0.25 -0.04 1.89 1.77 1jgxM1 ILE 154 HG12 -1.06 -0.06 0.00 -0.04 1.49 0.33 1jgxM1 ILE 154 HG13 -1.08 0.04 0.01 -0.04 1.21 0.14 1jgxM1 ILE 154 HG23 -0.48 -0.02 -0.13 -0.04 0.93 0.26 1jgxM1 ILE 154 HD13 -1.40 -0.01 -0.10 -0.04 0.88 -0.67 1jgxM1 TRP 155 H 0.24 0.64 -0.11 -0.55 7.97 8.18 1jgxM1 TRP 155 HA 0.05 -0.02 0.37 -0.75 4.62 4.27 1jgxM1 TRP 155 HB2 0.02 -0.02 0.10 -0.04 3.23 3.29 1jgxM1 TRP 155 HB3 0.02 0.27 0.19 -0.04 3.23 3.66 1jgxM1 TRP 155 HD1 0.03 0.13 0.03 -0.04 7.22 7.37 1jgxM1 TRP 155 HE1 -0.00 0.04 0.07 -0.04 10.20 10.26 1jgxM1 TRP 155 HE3 0.05 -0.01 0.05 -0.04 7.59 7.64 1jgxM1 TRP 155 HZ2 -0.02 -0.00 -0.17 -0.04 7.44 7.20 1jgxM1 TRP 155 HZ3 0.05 -0.00 -0.01 -0.04 7.13 7.13 1jgxM1 TRP 155 HH2 0.02 0.03 -0.04 -0.04 7.19 7.15 1jgxM1 LEU 156 H 0.10 0.34 -0.20 -0.55 8.37 8.07 1jgxM1 LEU 156 HA -0.46 0.02 0.47 -0.75 4.35 3.63 1jgxM1 LEU 156 HB2 0.00 0.05 0.17 -0.04 1.64 1.81 1jgxM1 LEU 156 HB3 0.04 0.09 0.15 -0.04 1.64 1.88 1jgxM1 LEU 156 HG -0.05 0.01 -0.27 -0.04 1.64 1.29 1jgxM1 LEU 156 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.63 1jgxM1 LEU 156 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1jgxM1 TRP 157 H 0.16 0.41 -0.07 -0.55 7.97 7.92 1jgxM1 TRP 157 HA -0.12 0.01 0.42 -0.75 4.62 4.18 1jgxM1 TRP 157 HB2 -0.14 -0.01 0.12 -0.04 3.23 3.16 1jgxM1 TRP 157 HB3 -0.20 0.13 0.23 -0.04 3.23 3.34 1jgxM1 TRP 157 HD1 -0.14 -0.00 0.01 -0.04 7.22 7.05 1jgxM1 TRP 157 HE1 -0.22 0.00 -0.06 -0.04 10.20 9.88 1jgxM1 TRP 157 HE3 -0.41 0.12 0.04 -0.04 7.59 7.30 1jgxM1 TRP 157 HZ2 -0.25 0.00 -0.20 -0.04 7.44 6.95 1jgxM1 TRP 157 HZ3 -0.95 -0.03 -0.01 -0.04 7.13 6.10 1jgxM1 TRP 157 HH2 -0.62 0.02 0.05 -0.04 7.19 6.60 1jgxM1 MET 158 H 0.07 0.84 -0.10 -0.55 8.47 8.73 1jgxM1 MET 158 HA -0.61 -0.01 0.39 -0.75 4.52 3.54 1jgxM1 MET 158 HB2 0.08 0.15 0.15 -0.04 2.15 2.49 1jgxM1 MET 158 HB3 0.08 -0.08 -0.02 -0.04 2.03 1.96 1jgxM1 MET 158 HG2 0.26 0.05 0.01 -0.04 2.63 2.91 1jgxM1 MET 158 HG3 0.38 -0.04 -0.04 -0.04 2.56 2.82 1jgxM1 MET 158 HE3 0.18 -0.00 -0.01 -0.04 2.10 2.22 1jgxM1 VAL 159 H -0.39 0.56 -0.10 -0.55 8.24 7.76 1jgxM1 VAL 159 HA -0.22 -0.13 0.52 -0.75 4.13 3.55 1jgxM1 VAL 159 HB -0.60 0.10 0.27 -0.04 2.12 1.85 1jgxM1 VAL 159 HG13 -0.24 0.03 -0.13 -0.04 0.97 0.59 1jgxM1 VAL 159 HG23 -1.27 0.01 0.07 -0.04 0.95 -0.28 1jgxM1 LEU 160 H -0.22 0.62 -0.07 -0.55 8.37 8.15 1jgxM1 LEU 160 HA -0.07 0.05 0.36 -0.75 4.35 3.94 1jgxM1 LEU 160 HB2 -0.17 0.11 0.20 -0.04 1.64 1.74 1jgxM1 LEU 160 HB3 -0.23 -0.04 -0.03 -0.04 1.64 1.31 1jgxM1 LEU 160 HG -0.12 0.03 0.03 -0.04 1.64 1.54 1jgxM1 LEU 160 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 1jgxM1 LEU 160 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.76 1jgxM1 GLY 161 H -0.24 0.38 -0.03 -0.55 8.43 7.99 1jgxM1 GLY 161 HA2 0.06 0.17 0.95 -0.51 4.01 4.68 1jgxM1 GLY 161 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.78 1jgxM1 PHE 162 H 0.05 0.27 -0.20 -0.55 8.34 7.91 1jgxM1 PHE 162 HA 0.28 0.21 1.03 -0.75 4.62 5.38 1jgxM1 PHE 162 HB2 -0.12 -0.05 -0.08 -0.04 3.15 2.86 1jgxM1 PHE 162 HB3 -0.03 0.01 0.24 -0.04 3.06 3.24 1jgxM1 PHE 162 HD2 0.08 0.02 -0.05 -0.04 7.28 7.29 1jgxM1 PHE 162 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1jgxM1 PHE 162 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.32 1jgxM1 ILE 163 H 0.20 0.43 0.20 -0.55 8.25 8.54 1jgxM1 ILE 163 HA 0.05 -0.00 0.39 -0.75 4.18 3.86 1jgxM1 ILE 163 HB -0.02 -0.01 0.21 -0.04 1.89 2.02 1jgxM1 ILE 163 HG12 0.25 -0.02 0.02 -0.04 1.49 1.70 1jgxM1 ILE 163 HG13 0.29 0.01 0.02 -0.04 1.21 1.49 1jgxM1 ILE 163 HG23 0.07 0.01 -0.11 -0.04 0.93 0.86 1jgxM1 ILE 163 HD13 0.17 -0.01 -0.07 -0.04 0.88 0.93 1jgxM1 ARG 164 H -0.01 0.45 0.11 -0.55 8.46 8.45 1jgxM1 ARG 164 HA 0.02 -0.00 0.37 -0.75 4.34 3.97 1jgxM1 ARG 164 HB2 0.03 -0.06 0.07 -0.04 1.90 1.90 1jgxM1 ARG 164 HB3 0.07 0.16 0.06 -0.04 1.80 2.05 1jgxM1 ARG 164 HG2 0.14 -0.03 -0.23 -0.04 1.67 1.51 1jgxM1 ARG 164 HG3 0.09 -0.06 -0.02 -0.04 1.67 1.64 1jgxM1 ARG 164 HD2 0.16 0.12 0.03 -0.04 3.22 3.50 1jgxM1 ARG 164 HD3 0.26 -0.05 -0.02 -0.04 3.22 3.37 1jgxM1 PRO 165 HA -0.02 0.02 0.32 -0.51 4.44 4.25 1jgxM1 PRO 165 HB2 0.11 0.13 -0.13 -0.04 2.28 2.35 1jgxM1 PRO 165 HB3 0.15 -0.03 -0.02 -0.04 2.02 2.08 1jgxM1 PRO 165 HG2 0.19 -0.04 -0.42 -0.04 2.03 1.71 1jgxM1 PRO 165 HG3 0.13 0.04 -0.19 -0.04 2.03 1.96 1jgxM1 PRO 165 HD2 0.05 -0.15 -0.73 -0.04 3.68 2.81 1jgxM1 PRO 165 HD3 0.07 0.25 -0.13 -0.04 3.65 3.80 1jgxM1 ILE 166 H -0.20 0.57 -0.29 -0.55 8.25 7.78 1jgxM1 ILE 166 HA -0.50 -0.04 0.36 -0.75 4.18 3.25 1jgxM1 ILE 166 HB -0.20 0.13 0.20 -0.04 1.89 1.98 1jgxM1 ILE 166 HG12 -0.51 -0.05 -0.00 -0.04 1.49 0.88 1jgxM1 ILE 166 HG13 -0.55 0.13 0.00 -0.04 1.21 0.75 1jgxM1 ILE 166 HG23 -0.14 -0.02 -0.20 -0.04 0.93 0.53 1jgxM1 ILE 166 HD13 -0.29 -0.04 -0.04 -0.04 0.88 0.47 1jgxM1 LEU 167 H -0.09 0.55 0.12 -0.55 8.37 8.40 1jgxM1 LEU 167 HA -0.06 -0.06 0.37 -0.75 4.35 3.84 1jgxM1 LEU 167 HB2 -0.01 0.12 0.12 -0.04 1.64 1.82 1jgxM1 LEU 167 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1jgxM1 LEU 167 HG -0.01 0.04 0.07 -0.04 1.64 1.70 1jgxM1 LEU 167 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1jgxM1 LEU 167 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 1jgxM1 MET 168 H -0.07 0.62 -0.43 -0.55 8.47 8.04 1jgxM1 MET 168 HA -0.04 0.06 0.51 -0.75 4.52 4.30 1jgxM1 MET 168 HB2 -0.05 0.08 0.07 -0.04 2.15 2.21 1jgxM1 MET 168 HB3 -0.03 -0.11 0.01 -0.04 2.03 1.86 1jgxM1 MET 168 HG2 0.02 0.13 -0.09 -0.04 2.63 2.65 1jgxM1 MET 168 HG3 0.06 -0.07 -0.11 -0.04 2.56 2.41 1jgxM1 MET 168 HE3 0.03 -0.05 0.03 -0.04 2.10 2.07 1jgxM1 GLY 169 H -0.18 0.48 -0.06 -0.55 8.43 8.13 1jgxM1 GLY 169 HA2 -0.18 -0.02 0.34 -0.51 4.01 3.65 1jgxM1 GLY 169 HA3 -0.12 0.13 0.91 -0.51 4.01 4.42 1jgxM1 SER 170 H -0.23 0.49 0.11 -0.55 8.46 8.29 1jgxM1 SER 170 HA -0.42 0.04 0.13 -0.75 4.49 3.48 1jgxM1 SER 170 HB2 -0.10 0.02 0.11 -0.04 3.95 3.94 1jgxM1 SER 170 HB3 -0.13 0.20 -0.19 -0.04 3.93 3.77 1jgxM1 TRP 171 H -0.30 0.56 0.06 -0.55 7.97 7.74 1jgxM1 TRP 171 HA -0.14 0.08 0.42 -0.75 4.62 4.22 1jgxM1 TRP 171 HB2 -0.26 0.07 0.03 -0.04 3.23 3.03 1jgxM1 TRP 171 HB3 -0.43 -0.03 0.11 -0.04 3.23 2.84 1jgxM1 TRP 171 HD1 -0.16 0.13 -0.02 -0.04 7.22 7.13 1jgxM1 TRP 171 HE1 -0.51 0.06 -0.40 -0.04 10.20 9.31 1jgxM1 TRP 171 HE3 0.00 0.04 0.00 -0.04 7.59 7.59 1jgxM1 TRP 171 HZ2 -0.20 -0.01 -0.02 -0.04 7.44 7.17 1jgxM1 TRP 171 HZ3 -0.33 0.05 0.04 -0.04 7.13 6.86 1jgxM1 TRP 171 HH2 -0.38 -0.05 -0.02 -0.04 7.19 6.69 1jgxM1 SER 172 H -0.05 -0.04 -0.62 -0.55 8.46 7.20 1jgxM1 SER 172 HA -0.11 0.22 0.24 -0.75 4.49 4.08 1jgxM1 SER 172 HB2 -0.02 -0.02 -0.21 -0.04 3.95 3.66 1jgxM1 SER 172 HB3 -0.03 -0.01 -0.09 -0.04 3.93 3.76 1jgxM1 GLU 173 H 0.00 0.26 -0.37 -0.55 8.60 7.95 1jgxM1 GLU 173 HA 0.18 0.03 0.37 -0.75 4.29 4.11 1jgxM1 GLU 173 HB2 0.07 0.06 0.03 -0.04 2.09 2.21 1jgxM1 GLU 173 HB3 0.20 -0.00 -0.06 -0.04 1.99 2.09 1jgxM1 GLU 173 HG2 0.01 -0.08 -0.04 -0.04 2.34 2.19 1jgxM1 GLU 173 HG3 0.04 0.02 -0.04 -0.04 2.34 2.32 1jgxM1 ALA 174 H 0.03 0.20 -0.40 -0.55 8.40 7.69 1jgxM1 ALA 174 HA 0.06 0.16 0.43 -0.75 4.34 4.24 1jgxM1 ALA 174 HB3 0.10 -0.00 0.14 -0.04 1.41 1.60 1jgxM1 VAL 175 H -0.26 0.05 0.13 -0.55 8.24 7.61 1jgxM1 VAL 175 HA -1.07 0.16 0.65 -0.75 4.13 3.11 1jgxM1 VAL 175 HB -0.38 -0.08 0.09 -0.04 2.12 1.71 1jgxM1 VAL 175 HG13 -0.38 0.07 0.00 -0.04 0.97 0.62 1jgxM1 VAL 175 HG23 -1.47 0.00 0.01 -0.04 0.95 -0.55 1jgxM1 PRO 176 HA 0.05 0.19 0.48 -0.51 4.44 4.64 1jgxM1 PRO 176 HB2 0.14 -0.10 -0.22 -0.04 2.28 2.06 1jgxM1 PRO 176 HB3 0.05 0.05 0.03 -0.04 2.02 2.11 1jgxM1 PRO 176 HG2 0.12 -0.09 -0.28 -0.04 2.03 1.74 1jgxM1 PRO 176 HG3 0.17 0.07 -0.07 -0.04 2.03 2.16 1jgxM1 PRO 176 HD2 -0.29 0.02 0.23 -0.04 3.68 3.60 1jgxM1 PRO 176 HD3 -0.03 0.28 0.22 -0.04 3.65 4.09 1jgxM1 TYR 177 H 0.26 0.39 0.09 -0.55 8.29 8.49 1jgxM1 TYR 177 HA 0.13 0.19 0.84 -0.75 4.56 4.97 1jgxM1 TYR 177 HB2 0.13 -0.09 0.27 -0.04 3.06 3.34 1jgxM1 TYR 177 HB3 0.00 -0.03 0.06 -0.04 2.98 2.97 1jgxM1 TYR 177 HD2 0.17 0.00 0.03 -0.04 7.15 7.30 1jgxM1 TYR 177 HE2 -0.47 0.02 -0.01 -0.04 6.85 6.34 1jgxM1 GLY 178 H 0.18 0.41 0.05 -0.55 8.43 8.52 1jgxM1 GLY 178 HA2 0.35 0.12 0.43 -0.51 4.01 4.40 1jgxM1 GLY 178 HA3 0.24 0.10 0.28 -0.51 4.01 4.11 1jgxM1 ILE 179 H 0.13 0.30 0.12 -0.55 8.25 8.25 1jgxM1 ILE 179 HA 0.18 0.11 0.53 -0.75 4.18 4.24 1jgxM1 ILE 179 HB -0.08 0.04 0.37 -0.04 1.89 2.17 1jgxM1 ILE 179 HG12 0.13 0.06 0.07 -0.04 1.49 1.70 1jgxM1 ILE 179 HG13 0.21 0.01 0.02 -0.04 1.21 1.41 1jgxM1 ILE 179 HG23 -0.17 0.01 -0.03 -0.04 0.93 0.70 1jgxM1 ILE 179 HD13 0.09 0.00 -0.06 -0.04 0.88 0.88 1jgxM1 PHE 180 H -0.12 0.50 0.27 -0.55 8.34 8.43 1jgxM1 PHE 180 HA -0.06 0.03 0.46 -0.75 4.62 4.30 1jgxM1 PHE 180 HB2 -0.23 0.22 0.15 -0.04 3.15 3.24 1jgxM1 PHE 180 HB3 -0.14 -0.03 0.02 -0.04 3.06 2.86 1jgxM1 PHE 180 HD2 -0.73 0.01 -0.06 -0.04 7.28 6.46 1jgxM1 PHE 180 HE2 -0.43 0.01 -0.01 -0.04 7.38 6.91 1jgxM1 PHE 180 HZ -0.29 0.01 0.01 -0.04 7.32 7.02 1jgxM1 SER 181 H 0.18 0.21 -0.31 -0.55 8.46 7.99 1jgxM1 SER 181 HA 0.16 0.03 0.29 -0.75 4.49 4.23 1jgxM1 SER 181 HB2 0.16 0.17 -0.01 -0.04 3.95 4.23 1jgxM1 SER 181 HB3 0.19 -0.13 -0.12 -0.04 3.93 3.83 1jgxM1 HIS 182 H 0.38 0.49 -0.41 -0.55 8.41 8.32 1jgxM1 HIS 182 HA 0.16 0.11 0.67 -0.75 4.63 4.81 1jgxM1 HIS 182 HB2 0.00 0.01 0.13 -0.04 3.26 3.37 1jgxM1 HIS 182 HB3 0.09 0.04 0.12 -0.04 3.20 3.41 1jgxM1 HIS 182 HD2 0.04 -0.03 -0.02 -0.04 6.97 6.92 1jgxM1 HIS 182 HE1 0.08 -0.08 0.02 -0.04 7.75 7.73 1jgxM1 LEU 183 H 0.04 0.37 -0.27 -0.55 8.37 7.96 1jgxM1 LEU 183 HA -0.21 0.04 0.47 -0.75 4.35 3.89 1jgxM1 LEU 183 HB2 0.03 0.25 0.26 -0.04 1.64 2.15 1jgxM1 LEU 183 HB3 -0.03 -0.07 0.04 -0.04 1.64 1.54 1jgxM1 LEU 183 HG -0.00 0.21 0.10 -0.04 1.64 1.90 1jgxM1 LEU 183 HD13 0.10 -0.03 0.02 -0.04 0.93 0.98 1jgxM1 LEU 183 HD23 -0.14 -0.02 0.01 -0.04 0.89 0.70 1jgxM1 ASP 184 H 0.08 0.45 -0.07 -0.55 8.40 8.32 1jgxM1 ASP 184 HA 0.03 -0.02 0.37 -0.75 4.63 4.26 1jgxM1 ASP 184 HB2 0.13 0.19 0.11 -0.04 2.71 3.09 1jgxM1 ASP 184 HB3 0.07 -0.02 -0.02 -0.04 2.70 2.69 1jgxM1 TRP 185 H 0.32 0.35 -0.22 -0.55 7.97 7.87 1jgxM1 TRP 185 HA 0.07 0.02 0.36 -0.75 4.62 4.31 1jgxM1 TRP 185 HB2 0.08 0.05 0.17 -0.04 3.23 3.50 1jgxM1 TRP 185 HB3 0.07 0.13 0.12 -0.04 3.23 3.51 1jgxM1 TRP 185 HD1 0.05 -0.02 0.06 -0.04 7.22 7.28 1jgxM1 TRP 185 HE1 0.08 0.38 -0.07 -0.04 10.20 10.55 1jgxM1 TRP 185 HE3 -0.00 0.02 -0.27 -0.04 7.59 7.29 1jgxM1 TRP 185 HZ2 0.08 0.23 0.03 -0.04 7.44 7.74 1jgxM1 TRP 185 HZ3 -0.28 -0.07 -0.03 -0.04 7.13 6.70 1jgxM1 TRP 185 HH2 -0.49 -0.02 -0.00 -0.04 7.19 6.64 1jgxM1 THR 186 H 0.33 0.39 -0.43 -0.55 8.28 8.02 1jgxM1 THR 186 HA 0.17 0.02 0.43 -0.75 4.39 4.26 1jgxM1 THR 186 HB 0.07 0.14 0.20 -0.04 4.32 4.69 1jgxM1 THR 186 HG23 0.09 -0.04 -0.02 -0.04 1.22 1.21 1jgxM1 ASN 187 H 0.03 0.51 0.05 -0.55 8.53 8.58 1jgxM1 ASN 187 HA -0.04 -0.04 0.43 -0.75 4.76 4.36 1jgxM1 ASN 187 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.91 1jgxM1 ASN 187 HB3 -0.01 0.10 0.20 -0.04 2.79 3.05 1jgxM1 ASN 187 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.87 1jgxM1 ASN 187 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 1jgxM1 ASN 188 H -0.04 0.88 -0.08 -0.55 8.53 8.75 1jgxM1 ASN 188 HA -0.07 -0.06 0.43 -0.75 4.76 4.30 1jgxM1 ASN 188 HB2 -0.08 0.16 0.10 -0.04 2.88 3.01 1jgxM1 ASN 188 HB3 -0.17 0.05 -0.05 -0.04 2.79 2.58 1jgxM1 ASN 188 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 1jgxM1 ASN 188 HD22 -0.08 0.05 -0.04 -0.04 7.74 7.63 1jgxM1 PHE 189 H -0.28 0.89 0.04 -0.55 8.34 8.43 1jgxM1 PHE 189 HA -0.33 0.02 0.36 -0.75 4.62 3.91 1jgxM1 PHE 189 HB2 -1.45 0.15 0.17 -0.04 3.15 1.98 1jgxM1 PHE 189 HB3 -0.49 0.04 0.17 -0.04 3.06 2.73 1jgxM1 PHE 189 HD2 -0.55 -0.00 -0.12 -0.04 7.28 6.56 1jgxM1 PHE 189 HE2 -0.15 0.00 -0.02 -0.04 7.38 7.18 1jgxM1 PHE 189 HZ -0.23 0.15 0.08 -0.04 7.32 7.28 1jgxM1 SER 190 H -0.01 0.46 -0.41 -0.55 8.46 7.96 1jgxM1 SER 190 HA 0.03 -0.04 0.39 -0.75 4.49 4.11 1jgxM1 SER 190 HB2 -0.07 0.08 0.15 -0.04 3.95 4.06 1jgxM1 SER 190 HB3 -0.08 0.31 0.23 -0.04 3.93 4.36 1jgxM1 LEU 191 H -0.06 0.51 0.09 -0.55 8.37 8.36 1jgxM1 LEU 191 HA -0.04 -0.10 0.45 -0.75 4.35 3.91 1jgxM1 LEU 191 HB2 -0.07 0.14 0.20 -0.04 1.64 1.87 1jgxM1 LEU 191 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1jgxM1 LEU 191 HG -0.06 0.28 0.15 -0.04 1.64 1.96 1jgxM1 LEU 191 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 1jgxM1 LEU 191 HD23 -0.05 -0.04 0.05 -0.04 0.89 0.80 1jgxM1 VAL 192 H -0.10 0.62 -0.15 -0.55 8.24 8.07 1jgxM1 VAL 192 HA -0.15 0.02 0.47 -0.75 4.13 3.72 1jgxM1 VAL 192 HB -0.21 0.15 0.06 -0.04 2.12 2.08 1jgxM1 VAL 192 HG13 -0.42 -0.00 0.01 -0.04 0.97 0.52 1jgxM1 VAL 192 HG23 -0.14 -0.00 0.01 -0.04 0.95 0.78 1jgxM1 HIS 193 H 0.03 0.38 -0.31 -0.55 8.41 7.96 1jgxM1 HIS 193 HA -0.11 0.45 1.00 -0.75 4.63 5.22 1jgxM1 HIS 193 HB2 -0.01 0.02 0.04 -0.04 3.26 3.27 1jgxM1 HIS 193 HB3 0.15 -0.17 0.05 -0.04 3.20 3.19 1jgxM1 HIS 193 HD2 -0.13 -0.11 -0.05 -0.04 6.97 6.64 1jgxM1 HIS 193 HE1 -0.77 -0.01 -0.04 -0.04 7.75 6.89 1jgxM1 GLY 194 H 0.03 0.41 -0.15 -0.55 8.43 8.17 1jgxM1 GLY 194 HA2 0.09 0.10 0.34 -0.51 4.01 4.03 1jgxM1 GLY 194 HA3 0.19 -0.19 0.73 -0.51 4.01 4.23 1jgxM1 ASN 195 H 0.08 0.49 0.08 -0.55 8.53 8.63 1jgxM1 ASN 195 HA -0.05 -0.03 0.30 -0.75 4.76 4.22 1jgxM1 ASN 195 HB2 0.04 0.03 -0.07 -0.04 2.88 2.84 1jgxM1 ASN 195 HB3 0.30 0.28 -0.11 -0.04 2.79 3.22 1jgxM1 ASN 195 HD21 -0.31 0.01 -0.04 -0.04 7.03 6.64 1jgxM1 ASN 195 HD22 -0.23 0.10 0.03 -0.04 7.74 7.59 1jgxM1 LEU 196 H -0.15 0.16 0.09 -0.55 8.37 7.92 1jgxM1 LEU 196 HA -0.10 0.08 0.26 -0.75 4.35 3.84 1jgxM1 LEU 196 HB2 -0.38 0.00 0.12 -0.04 1.64 1.34 1jgxM1 LEU 196 HB3 -0.97 0.02 -0.07 -0.04 1.64 0.58 1jgxM1 LEU 196 HG -0.24 -0.04 0.04 -0.04 1.64 1.36 1jgxM1 LEU 196 HD13 0.14 0.02 -0.06 -0.04 0.93 0.99 1jgxM1 LEU 196 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.76 1jgxM1 PHE 197 H -0.30 0.08 -0.42 -0.55 8.34 7.14 1jgxM1 PHE 197 HA -0.10 0.04 0.33 -0.75 4.62 4.13 1jgxM1 PHE 197 HB2 -0.38 0.01 -0.01 -0.04 3.15 2.73 1jgxM1 PHE 197 HB3 -0.24 0.05 -0.01 -0.04 3.06 2.82 1jgxM1 PHE 197 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.16 1jgxM1 PHE 197 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 1jgxM1 PHE 197 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 1jgxM1 TYR 198 H 0.05 0.41 -0.42 -0.55 8.29 7.78 1jgxM1 TYR 198 HA 0.19 0.12 0.54 -0.75 4.56 4.65 1jgxM1 TYR 198 HB2 0.37 0.02 -0.18 -0.04 3.06 3.22 1jgxM1 TYR 198 HB3 0.36 0.08 -0.08 -0.04 2.98 3.30 1jgxM1 TYR 198 HD2 0.23 0.27 0.09 -0.04 7.15 7.69 1jgxM1 TYR 198 HE2 0.16 -0.02 -0.01 -0.04 6.85 6.93 1jgxM1 ASN 199 H -0.12 0.46 -0.20 -0.55 8.53 8.12 1jgxM1 ASN 199 HA -1.25 0.11 0.54 -0.75 4.76 3.41 1jgxM1 ASN 199 HB2 -1.26 0.01 0.12 -0.04 2.88 1.70 1jgxM1 ASN 199 HB3 -0.46 0.01 0.23 -0.04 2.79 2.53 1jgxM1 ASN 199 HD21 -0.38 0.28 0.06 -0.04 7.03 6.95 1jgxM1 ASN 199 HD22 -0.71 0.02 -0.01 -0.04 7.74 6.99 1jgxM1 PRO 200 HA -0.08 0.12 0.35 -0.51 4.44 4.31 1jgxM1 PRO 200 HB2 -0.29 0.00 0.00 -0.04 2.28 1.96 1jgxM1 PRO 200 HB3 0.06 0.11 0.11 -0.04 2.02 2.26 1jgxM1 PRO 200 HG2 -0.48 -0.08 0.09 -0.04 2.03 1.52 1jgxM1 PRO 200 HG3 -0.12 0.10 0.09 -0.04 2.03 2.06 1jgxM1 PRO 200 HD2 -1.09 0.02 0.25 -0.04 3.68 2.82 1jgxM1 PRO 200 HD3 -0.01 0.34 0.30 -0.04 3.65 4.24 1jgxM1 PHE 201 H -0.20 0.16 -0.16 -0.55 8.34 7.59 1jgxM1 PHE 201 HA -0.02 0.10 0.53 -0.75 4.62 4.47 1jgxM1 PHE 201 HB2 -0.14 -0.03 0.11 -0.04 3.15 3.05 1jgxM1 PHE 201 HB3 0.01 0.21 0.07 -0.04 3.06 3.31 1jgxM1 PHE 201 HD2 -0.06 -0.01 0.04 -0.04 7.28 7.21 1jgxM1 PHE 201 HE2 0.06 0.03 -0.02 -0.04 7.38 7.41 1jgxM1 PHE 201 HZ 0.09 0.03 -0.03 -0.04 7.32 7.37 1jgxM1 HIS 202 H -0.02 0.20 -0.24 -0.55 8.41 7.80 1jgxM1 HIS 202 HA -0.01 0.02 0.37 -0.75 4.63 4.25 1jgxM1 HIS 202 HB2 -0.13 -0.04 0.08 -0.04 3.26 3.13 1jgxM1 HIS 202 HB3 -0.12 0.34 0.12 -0.04 3.20 3.50 1jgxM1 HIS 202 HD2 0.12 0.09 -0.33 -0.04 6.97 6.80 1jgxM1 HIS 202 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 1jgxM1 GLY 203 H 0.02 0.46 -0.24 -0.55 8.43 8.13 1jgxM1 GLY 203 HA2 -0.03 0.01 0.36 -0.51 4.01 3.83 1jgxM1 GLY 203 HA3 -0.02 0.14 0.24 -0.51 4.01 3.86 1jgxM1 LEU 204 H -0.08 0.33 -0.34 -0.55 8.37 7.73 1jgxM1 LEU 204 HA -0.25 0.02 0.46 -0.75 4.35 3.83 1jgxM1 LEU 204 HB2 -0.09 0.21 0.23 -0.04 1.64 1.94 1jgxM1 LEU 204 HB3 0.07 0.01 0.07 -0.04 1.64 1.75 1jgxM1 LEU 204 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 1jgxM1 LEU 204 HD13 -0.14 -0.00 0.02 -0.04 0.93 0.77 1jgxM1 LEU 204 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.80 1jgxM1 SER 205 H -0.02 0.76 -0.07 -0.55 8.46 8.59 1jgxM1 SER 205 HA 0.19 0.03 0.46 -0.75 4.49 4.42 1jgxM1 SER 205 HB2 0.03 0.03 0.11 -0.04 3.95 4.08 1jgxM1 SER 205 HB3 -0.17 0.19 0.24 -0.04 3.93 4.15 1jgxM1 ILE 206 H -0.25 0.61 -0.11 -0.55 8.25 7.95 1jgxM1 ILE 206 HA -0.33 -0.05 0.36 -0.75 4.18 3.39 1jgxM1 ILE 206 HB -0.27 0.21 0.09 -0.04 1.89 1.87 1jgxM1 ILE 206 HG12 -0.32 -0.08 0.03 -0.04 1.49 1.08 1jgxM1 ILE 206 HG13 -0.48 0.31 0.12 -0.04 1.21 1.13 1jgxM1 ILE 206 HG23 -0.73 -0.02 -0.08 -0.04 0.93 0.06 1jgxM1 ILE 206 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.72 1jgxM1 ALA 207 H -0.28 0.40 -0.47 -0.55 8.40 7.50 1jgxM1 ALA 207 HA -0.11 0.00 0.43 -0.75 4.34 3.90 1jgxM1 ALA 207 HB3 -0.40 0.06 0.15 -0.04 1.41 1.18 1jgxM1 PHE 208 H -0.26 0.58 -0.08 -0.55 8.34 8.03 1jgxM1 PHE 208 HA 0.07 -0.02 0.52 -0.75 4.62 4.45 1jgxM1 PHE 208 HB2 0.05 0.12 0.11 -0.04 3.15 3.38 1jgxM1 PHE 208 HB3 0.09 0.13 0.07 -0.04 3.06 3.31 1jgxM1 PHE 208 HD2 0.09 -0.01 -0.10 -0.04 7.28 7.21 1jgxM1 PHE 208 HE2 0.10 -0.04 -0.05 -0.04 7.38 7.34 1jgxM1 PHE 208 HZ 0.07 -0.03 -0.02 -0.04 7.32 7.30 1jgxM1 LEU 209 H 0.01 0.51 -0.03 -0.55 8.37 8.31 1jgxM1 LEU 209 HA 0.11 0.01 0.43 -0.75 4.35 4.16 1jgxM1 LEU 209 HB2 -0.02 0.01 0.05 -0.04 1.64 1.63 1jgxM1 LEU 209 HB3 -0.19 0.10 0.10 -0.04 1.64 1.60 1jgxM1 LEU 209 HG 0.12 -0.03 -0.08 -0.04 1.64 1.60 1jgxM1 LEU 209 HD13 0.07 -0.01 0.03 -0.04 0.93 0.99 1jgxM1 LEU 209 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1jgxM1 TYR 210 H 0.02 0.57 -0.25 -0.55 8.29 8.08 1jgxM1 TYR 210 HA 0.05 0.04 0.55 -0.75 4.56 4.45 1jgxM1 TYR 210 HB2 0.01 0.19 0.17 -0.04 3.06 3.39 1jgxM1 TYR 210 HB3 0.03 -0.06 0.02 -0.04 2.98 2.92 1jgxM1 TYR 210 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 1jgxM1 TYR 210 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1jgxM1 GLY 211 H 0.19 0.52 -0.06 -0.55 8.43 8.54 1jgxM1 GLY 211 HA2 0.12 0.01 0.43 -0.51 4.01 4.06 1jgxM1 GLY 211 HA3 0.18 0.11 0.35 -0.51 4.01 4.13 1jgxM1 SER 212 H 0.18 0.53 -0.43 -0.55 8.46 8.18 1jgxM1 SER 212 HA 0.12 -0.02 0.45 -0.75 4.49 4.29 1jgxM1 SER 212 HB2 0.15 0.19 0.12 -0.04 3.95 4.37 1jgxM1 SER 212 HB3 0.14 -0.07 0.02 -0.04 3.93 3.97 1jgxM1 ALA 213 H 0.16 0.37 -0.19 -0.55 8.40 8.19 1jgxM1 ALA 213 HA 0.14 0.01 0.44 -0.75 4.34 4.18 1jgxM1 ALA 213 HB3 0.11 0.05 0.13 -0.04 1.41 1.66 1jgxM1 LEU 214 H 0.11 0.40 -0.31 -0.55 8.37 8.02 1jgxM1 LEU 214 HA 0.06 0.05 0.45 -0.75 4.35 4.16 1jgxM1 LEU 214 HB2 0.06 0.04 0.06 -0.04 1.64 1.76 1jgxM1 LEU 214 HB3 0.07 0.03 0.23 -0.04 1.64 1.92 1jgxM1 LEU 214 HG -0.02 -0.03 -0.28 -0.04 1.64 1.26 1jgxM1 LEU 214 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1jgxM1 LEU 214 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1jgxM1 LEU 215 H 0.06 0.89 0.07 -0.55 8.37 8.84 1jgxM1 LEU 215 HA -0.08 0.02 0.46 -0.75 4.35 3.99 1jgxM1 LEU 215 HB2 -0.01 0.10 0.15 -0.04 1.64 1.84 1jgxM1 LEU 215 HB3 0.02 0.03 0.14 -0.04 1.64 1.79 1jgxM1 LEU 215 HG -0.11 -0.07 -0.09 -0.04 1.64 1.33 1jgxM1 LEU 215 HD13 -0.29 -0.01 0.01 -0.04 0.93 0.60 1jgxM1 LEU 215 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1jgxM1 PHE 216 H 0.21 0.69 -0.07 -0.55 8.34 8.61 1jgxM1 PHE 216 HA 0.07 -0.03 0.45 -0.75 4.62 4.37 1jgxM1 PHE 216 HB2 0.05 0.16 0.15 -0.04 3.15 3.47 1jgxM1 PHE 216 HB3 0.05 0.06 -0.01 -0.04 3.06 3.12 1jgxM1 PHE 216 HD2 0.09 -0.05 0.09 -0.04 7.28 7.37 1jgxM1 PHE 216 HE2 0.10 -0.01 -0.00 -0.04 7.38 7.43 1jgxM1 PHE 216 HZ 0.07 0.00 -0.00 -0.04 7.32 7.34 1jgxM1 ALA 217 H 0.16 0.39 -0.41 -0.55 8.40 7.99 1jgxM1 ALA 217 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 1jgxM1 ALA 217 HB3 0.06 0.06 0.15 -0.04 1.41 1.65 1jgxM1 MET 218 H 0.08 0.54 -0.12 -0.55 8.47 8.42 1jgxM1 MET 218 HA 0.21 0.02 0.38 -0.75 4.52 4.37 1jgxM1 MET 218 HB2 -0.11 0.05 0.24 -0.04 2.15 2.29 1jgxM1 MET 218 HB3 -0.30 -0.07 -0.01 -0.04 2.03 1.61 1jgxM1 MET 218 HG2 0.21 -0.04 0.02 -0.04 2.63 2.78 1jgxM1 MET 218 HG3 0.06 0.12 0.08 -0.04 2.56 2.78 1jgxM1 MET 218 HE3 -1.23 -0.01 -0.03 -0.04 2.10 0.79 1jgxM1 HIS 219 H 0.14 0.92 0.05 -0.55 8.41 8.97 1jgxM1 HIS 219 HA -0.01 -0.04 0.35 -0.75 4.63 4.18 1jgxM1 HIS 219 HB2 -0.08 0.01 0.11 -0.04 3.26 3.26 1jgxM1 HIS 219 HB3 0.13 0.03 0.15 -0.04 3.20 3.46 1jgxM1 HIS 219 HD2 0.12 0.03 -0.10 -0.04 6.97 6.97 1jgxM1 HIS 219 HE1 -0.11 -0.01 -0.05 -0.04 7.75 7.54 1jgxM1 GLY 220 H 0.25 0.70 -0.07 -0.55 8.43 8.76 1jgxM1 GLY 220 HA2 -0.03 -0.04 0.42 -0.51 4.01 3.84 1jgxM1 GLY 220 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 1jgxM1 ALA 221 H 0.02 0.56 -0.09 -0.55 8.40 8.35 1jgxM1 ALA 221 HA -0.06 -0.01 0.38 -0.75 4.34 3.89 1jgxM1 ALA 221 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1jgxM1 THR 222 H 0.04 0.61 -0.21 -0.55 8.28 8.17 1jgxM1 THR 222 HA -0.06 -0.00 0.36 -0.75 4.39 3.93 1jgxM1 THR 222 HB 0.01 0.06 0.18 -0.04 4.32 4.53 1jgxM1 THR 222 HG23 0.15 -0.03 -0.09 -0.04 1.22 1.21 1jgxM1 ILE 223 H -0.16 0.63 0.00 -0.55 8.25 8.17 1jgxM1 ILE 223 HA -0.06 -0.08 0.29 -0.75 4.18 3.58 1jgxM1 ILE 223 HB -0.17 0.20 0.16 -0.04 1.89 2.05 1jgxM1 ILE 223 HG12 -0.51 0.16 0.07 -0.04 1.49 1.16 1jgxM1 ILE 223 HG13 -0.23 -0.04 -0.03 -0.04 1.21 0.86 1jgxM1 ILE 223 HG23 -0.05 -0.03 -0.22 -0.04 0.93 0.58 1jgxM1 ILE 223 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1jgxM1 LEU 224 H -0.10 0.65 -0.11 -0.55 8.37 8.27 1jgxM1 LEU 224 HA -0.10 -0.04 0.44 -0.75 4.35 3.89 1jgxM1 LEU 224 HB2 -0.11 0.09 0.13 -0.04 1.64 1.70 1jgxM1 LEU 224 HB3 -0.14 0.06 0.06 -0.04 1.64 1.59 1jgxM1 LEU 224 HG -0.11 0.13 0.01 -0.04 1.64 1.63 1jgxM1 LEU 224 HD13 -0.14 -0.00 -0.05 -0.04 0.93 0.70 1jgxM1 LEU 224 HD23 -0.13 -0.01 0.04 -0.04 0.89 0.75 1jgxM1 ALA 225 H -0.10 0.62 -0.19 -0.55 8.40 8.19 1jgxM1 ALA 225 HA -0.11 0.03 0.45 -0.75 4.34 3.96 1jgxM1 ALA 225 HB3 -0.15 0.02 0.14 -0.04 1.41 1.38 1jgxM1 VAL 226 H -0.04 0.46 -0.24 -0.55 8.24 7.87 1jgxM1 VAL 226 HA 0.08 0.19 0.95 -0.75 4.13 4.59 1jgxM1 VAL 226 HB 0.23 -0.18 0.24 -0.04 2.12 2.37 1jgxM1 VAL 226 HG13 0.10 0.01 -0.07 -0.04 0.97 0.97 1jgxM1 VAL 226 HG23 0.03 0.10 -0.03 -0.04 0.95 1.01 1jgxM1 SER 227 H -0.09 0.62 -0.30 -0.55 8.46 8.14 1jgxM1 SER 227 HA -0.03 -0.39 0.66 -0.75 4.49 3.97 1jgxM1 SER 227 HB2 -0.05 -0.13 0.19 -0.04 3.95 3.93 1jgxM1 SER 227 HB3 -0.07 0.19 0.19 -0.04 3.93 4.20 1jgxM1 ARG 228 H -0.33 0.25 -0.42 -0.55 8.46 7.41 1jgxM1 ARG 228 HA -0.20 0.14 0.54 -0.75 4.34 4.05 1jgxM1 ARG 228 HB2 -0.43 0.00 0.14 -0.04 1.90 1.57 1jgxM1 ARG 228 HB3 -0.29 0.07 0.07 -0.04 1.80 1.61 1jgxM1 ARG 228 HG2 -0.72 0.00 -0.01 -0.04 1.67 0.90 1jgxM1 ARG 228 HG3 -2.35 -0.04 -0.19 -0.04 1.67 -0.95 1jgxM1 ARG 228 HD2 -0.27 0.01 0.04 -0.04 3.22 2.95 1jgxM1 ARG 228 HD3 -0.33 -0.04 0.02 -0.04 3.22 2.83 1jgxM1 PHE 229 H -0.14 0.20 -0.66 -0.55 8.34 7.18 1jgxM1 PHE 229 HA 0.00 0.19 0.70 -0.75 4.62 4.76 1jgxM1 PHE 229 HB2 -0.01 0.08 0.03 -0.04 3.15 3.21 1jgxM1 PHE 229 HB3 -0.00 -0.14 0.14 -0.04 3.06 3.01 1jgxM1 PHE 229 HD2 -0.01 0.04 -0.00 -0.04 7.28 7.27 1jgxM1 PHE 229 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.35 1jgxM1 PHE 229 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 1jgxM1 GLY 230 H -0.01 0.37 -0.38 -0.55 8.43 7.87 1jgxM1 GLY 230 HA2 0.01 0.10 0.37 -0.51 4.01 3.98 1jgxM1 GLY 230 HA3 0.04 0.07 0.34 -0.51 4.01 3.94 1jgxM1 GLY 231 H 0.03 0.17 0.08 -0.55 8.43 8.16 1jgxM1 GLY 231 HA2 0.05 0.08 0.39 -0.51 4.01 4.03 1jgxM1 GLY 231 HA3 0.04 0.13 0.16 -0.51 4.01 3.83 1jgxM1 GLU 232 H -0.00 0.14 -0.07 -0.55 8.60 8.12 1jgxM1 GLU 232 HA 0.01 0.08 0.34 -0.75 4.29 3.96 1jgxM1 GLU 232 HB2 -0.01 0.02 0.13 -0.04 2.09 2.18 1jgxM1 GLU 232 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 1jgxM1 GLU 232 HG2 -0.00 -0.00 -0.30 -0.04 2.34 1.99 1jgxM1 GLU 232 HG3 -0.02 0.05 -0.04 -0.04 2.34 2.29 1jgxM1 ARG 233 H 0.02 0.18 -1.00 -0.55 8.46 7.11 1jgxM1 ARG 233 HA 0.00 0.08 0.53 -0.75 4.34 4.19 1jgxM1 ARG 233 HB2 0.02 0.32 0.12 -0.04 1.90 2.32 1jgxM1 ARG 233 HB3 0.01 -0.12 0.17 -0.04 1.80 1.82 1jgxM1 ARG 233 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 1jgxM1 ARG 233 HG3 0.00 -0.04 -0.13 -0.04 1.67 1.46 1jgxM1 ARG 233 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1jgxM1 ARG 233 HD3 0.02 0.10 0.04 -0.04 3.22 3.33 1jgxM1 GLU 234 H 0.02 0.49 -0.32 -0.55 8.60 8.25 1jgxM1 GLU 234 HA 0.06 0.07 0.27 -0.75 4.29 3.94 1jgxM1 GLU 234 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 1jgxM1 GLU 234 HB3 0.08 0.02 0.01 -0.04 1.99 2.06 1jgxM1 GLU 234 HG2 0.13 0.06 0.00 -0.04 2.34 2.50 1jgxM1 GLU 234 HG3 0.07 0.13 0.01 -0.04 2.34 2.52 1jgxM1 LEU 235 H -0.03 0.16 -0.04 -0.55 8.37 7.92 1jgxM1 LEU 235 HA -0.03 0.05 0.37 -0.75 4.35 3.99 1jgxM1 LEU 235 HB2 -0.03 0.00 0.09 -0.04 1.64 1.66 1jgxM1 LEU 235 HB3 -0.03 0.05 0.00 -0.04 1.64 1.62 1jgxM1 LEU 235 HG -0.08 -0.03 0.07 -0.04 1.64 1.56 1jgxM1 LEU 235 HD13 -0.06 0.02 0.03 -0.04 0.93 0.87 1jgxM1 LEU 235 HD23 -0.07 0.00 0.04 -0.04 0.89 0.82 1jgxM1 GLU 236 H -0.00 0.20 -0.27 -0.55 8.60 7.98 1jgxM1 GLU 236 HA 0.00 0.06 0.52 -0.75 4.29 4.12 1jgxM1 GLU 236 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.07 1jgxM1 GLU 236 HB3 0.01 0.13 0.03 -0.04 1.99 2.12 1jgxM1 GLU 236 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1jgxM1 GLU 236 HG3 0.01 0.05 0.00 -0.04 2.34 2.35 1jgxM1 GLN 237 H 0.02 0.44 -0.13 -0.55 8.47 8.26 1jgxM1 GLN 237 HA 0.02 0.17 0.34 -0.75 4.36 4.14 1jgxM1 GLN 237 HB2 0.04 0.15 0.08 -0.04 2.15 2.38 1jgxM1 GLN 237 HB3 0.04 -0.17 0.07 -0.04 2.02 1.92 1jgxM1 GLN 237 HG2 0.03 0.12 0.02 -0.04 2.40 2.53 1jgxM1 GLN 237 HG3 0.05 0.03 -0.05 -0.04 2.39 2.38 1jgxM1 GLN 237 HE21 0.04 -0.19 0.06 -0.04 6.97 6.84 1jgxM1 GLN 237 HE22 0.04 0.22 0.03 -0.04 7.69 7.95 1jgxM1 ILE 238 H 0.02 0.28 -0.65 -0.55 8.25 7.35 1jgxM1 ILE 238 HA 0.03 -0.02 0.58 -0.75 4.18 4.02 1jgxM1 ILE 238 HB 0.00 0.28 0.17 -0.04 1.89 2.30 1jgxM1 ILE 238 HG12 0.05 -0.19 -0.21 -0.04 1.49 1.10 1jgxM1 ILE 238 HG13 0.03 0.40 -0.11 -0.04 1.21 1.48 1jgxM1 ILE 238 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1jgxM1 ILE 238 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 1jgxM1 ALA 239 H 0.01 0.29 0.00 -0.55 8.40 8.15 1jgxM1 ALA 239 HA 0.01 0.06 0.51 -0.75 4.34 4.16 1jgxM1 ALA 239 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1jgxM1 ASP 240 H 0.01 0.24 -0.51 -0.55 8.40 7.60 1jgxM1 ASP 240 HA 0.01 0.05 0.55 -0.75 4.63 4.48 1jgxM1 ASP 240 HB2 0.01 0.05 -0.25 -0.04 2.71 2.47 1jgxM1 ASP 240 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1jgxM1 ARG 241 H 0.01 0.11 -0.01 -0.55 8.46 8.02 1jgxM1 ARG 241 HA 0.02 0.06 0.47 -0.75 4.34 4.14 1jgxM1 ARG 241 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 1jgxM1 ARG 241 HB3 0.01 -0.01 0.08 -0.04 1.80 1.83 1jgxM1 ARG 241 HG2 -0.00 0.07 -0.10 -0.04 1.67 1.60 1jgxM1 ARG 241 HG3 0.01 -0.05 0.08 -0.04 1.67 1.68 1jgxM1 ARG 241 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 1jgxM1 ARG 241 HD3 0.01 0.00 0.01 -0.04 3.22 3.21 1jgxM1 GLY 242 H 0.01 0.01 0.28 -0.55 8.43 8.18 1jgxM1 GLY 242 HA2 -0.01 0.29 0.92 -0.51 4.01 4.69 1jgxM1 GLY 242 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 1jgxM1 THR 243 H -0.06 0.27 0.20 -0.55 8.28 8.14 1jgxM1 THR 243 HA -0.13 0.09 0.42 -0.75 4.39 4.02 1jgxM1 THR 243 HB -0.47 0.06 0.04 -0.04 4.32 3.92 1jgxM1 THR 243 HG23 -0.37 0.01 0.06 -0.04 1.22 0.88 1jgxM1 ALA 244 H -0.00 0.17 -0.19 -0.55 8.40 7.83 1jgxM1 ALA 244 HA 0.12 0.09 0.42 -0.75 4.34 4.23 1jgxM1 ALA 244 HB3 0.11 0.06 -0.04 -0.04 1.41 1.50 1jgxM1 ALA 245 H 0.01 0.20 -0.23 -0.55 8.40 7.83 1jgxM1 ALA 245 HA 0.04 0.11 0.53 -0.75 4.34 4.26 1jgxM1 ALA 245 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1jgxM1 GLU 246 H -0.05 0.24 -0.21 -0.55 8.60 8.03 1jgxM1 GLU 246 HA -0.04 0.12 0.66 -0.75 4.29 4.28 1jgxM1 GLU 246 HB2 -0.09 0.02 0.13 -0.04 2.09 2.10 1jgxM1 GLU 246 HB3 -0.07 0.01 0.03 -0.04 1.99 1.92 1jgxM1 GLU 246 HG2 -0.02 -0.04 -0.09 -0.04 2.34 2.15 1jgxM1 GLU 246 HG3 -0.04 0.22 -0.08 -0.04 2.34 2.39 1jgxM1 ARG 247 H -0.11 0.73 0.11 -0.55 8.46 8.63 1jgxM1 ARG 247 HA -0.19 0.06 0.45 -0.75 4.34 3.91 1jgxM1 ARG 247 HB2 -0.05 0.04 0.09 -0.04 1.90 1.94 1jgxM1 ARG 247 HB3 -0.07 0.02 0.03 -0.04 1.80 1.73 1jgxM1 ARG 247 HG2 -0.19 -0.05 0.04 -0.04 1.67 1.43 1jgxM1 ARG 247 HG3 -0.29 0.28 0.14 -0.04 1.67 1.76 1jgxM1 ARG 247 HD2 -0.43 0.01 -0.03 -0.04 3.22 2.73 1jgxM1 ARG 247 HD3 -0.14 0.02 -0.00 -0.04 3.22 3.06 1jgxM1 ALA 248 H -0.01 0.36 -0.22 -0.55 8.40 7.98 1jgxM1 ALA 248 HA 0.06 0.05 0.32 -0.75 4.34 4.02 1jgxM1 ALA 248 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 1jgxM1 ALA 249 H 0.00 0.26 -0.50 -0.55 8.40 7.62 1jgxM1 ALA 249 HA 0.10 -0.01 0.52 -0.75 4.34 4.20 1jgxM1 ALA 249 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 1jgxM1 LEU 250 H -0.18 0.58 -0.05 -0.55 8.37 8.17 1jgxM1 LEU 250 HA -0.47 -0.01 0.42 -0.75 4.35 3.53 1jgxM1 LEU 250 HB2 -0.55 0.07 0.16 -0.04 1.64 1.28 1jgxM1 LEU 250 HB3 -1.51 -0.04 0.05 -0.04 1.64 0.10 1jgxM1 LEU 250 HG -0.21 0.12 0.10 -0.04 1.64 1.60 1jgxM1 LEU 250 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.63 1jgxM1 LEU 250 HD23 -0.18 -0.02 -0.02 -0.04 0.89 0.63 1jgxM1 PHE 251 H -0.11 0.52 -0.33 -0.55 8.34 7.86 1jgxM1 PHE 251 HA -0.36 0.05 0.43 -0.75 4.62 3.98 1jgxM1 PHE 251 HB2 -0.30 0.01 0.07 -0.04 3.15 2.89 1jgxM1 PHE 251 HB3 -0.42 0.10 0.13 -0.04 3.06 2.83 1jgxM1 PHE 251 HD2 -1.45 -0.00 -0.09 -0.04 7.28 5.69 1jgxM1 PHE 251 HE2 -1.36 -0.01 -0.05 -0.04 7.38 5.93 1jgxM1 PHE 251 HZ -0.45 0.00 -0.04 -0.04 7.32 6.79 1jgxM1 TRP 252 H 0.14 0.33 -0.13 -0.55 7.97 7.76 1jgxM1 TRP 252 HA -0.18 0.04 0.55 -0.75 4.62 4.28 1jgxM1 TRP 252 HB2 -0.07 0.07 0.20 -0.04 3.23 3.38 1jgxM1 TRP 252 HB3 -0.13 0.02 0.12 -0.04 3.23 3.21 1jgxM1 TRP 252 HD1 0.06 0.31 0.14 -0.04 7.22 7.69 1jgxM1 TRP 252 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 1jgxM1 TRP 252 HE3 -0.01 -0.02 0.03 -0.04 7.59 7.55 1jgxM1 TRP 252 HZ2 -0.01 0.05 -0.01 -0.04 7.44 7.43 1jgxM1 TRP 252 HZ3 0.08 0.01 -0.03 -0.04 7.13 7.16 1jgxM1 TRP 252 HH2 0.09 0.01 -0.02 -0.04 7.19 7.24 1jgxM1 ARG 253 H -0.06 0.36 -0.21 -0.55 8.46 8.01 1jgxM1 ARG 253 HA 0.12 0.04 0.28 -0.75 4.34 4.01 1jgxM1 ARG 253 HB2 -0.01 0.04 -0.07 -0.04 1.90 1.82 1jgxM1 ARG 253 HB3 -0.21 0.04 0.08 -0.04 1.80 1.67 1jgxM1 ARG 253 HG2 0.15 -0.02 -0.12 -0.04 1.67 1.64 1jgxM1 ARG 253 HG3 0.20 -0.01 -0.18 -0.04 1.67 1.65 1jgxM1 ARG 253 HD2 0.11 -0.03 -0.26 -0.04 3.22 3.00 1jgxM1 ARG 253 HD3 0.07 -0.03 -0.14 -0.04 3.22 3.08 1jgxM1 TRP 254 H -0.09 0.50 -0.20 -0.55 7.97 7.64 1jgxM1 TRP 254 HA -0.05 0.07 0.52 -0.75 4.62 4.40 1jgxM1 TRP 254 HB2 -0.22 0.15 0.13 -0.04 3.23 3.25 1jgxM1 TRP 254 HB3 -0.12 -0.05 0.08 -0.04 3.23 3.10 1jgxM1 TRP 254 HD1 -0.02 -0.02 -0.24 -0.04 7.22 6.90 1jgxM1 TRP 254 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.08 1jgxM1 TRP 254 HE3 -0.09 0.02 -0.01 -0.04 7.59 7.48 1jgxM1 TRP 254 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.34 1jgxM1 TRP 254 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.03 1jgxM1 TRP 254 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.09 1jgxM1 THR 255 H -0.11 0.14 -0.34 -0.55 8.28 7.42 1jgxM1 THR 255 HA -0.09 0.13 0.71 -0.75 4.39 4.38 1jgxM1 THR 255 HB -0.25 -0.04 0.17 -0.04 4.32 4.16 1jgxM1 THR 255 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.02 1jgxM1 MET 256 H 0.12 0.60 0.11 -0.55 8.47 8.75 1jgxM1 MET 256 HA 0.11 0.21 0.87 -0.75 4.52 4.96 1jgxM1 MET 256 HB2 0.21 -0.04 0.18 -0.04 2.15 2.45 1jgxM1 MET 256 HB3 0.18 -0.01 -0.02 -0.04 2.03 2.14 1jgxM1 MET 256 HG2 0.25 0.25 0.18 -0.04 2.63 3.27 1jgxM1 MET 256 HG3 0.17 -0.06 -0.02 -0.04 2.56 2.60 1jgxM1 MET 256 HE3 -0.63 -0.02 -0.11 -0.04 2.10 1.31 1jgxM1 GLY 257 H 0.13 0.25 -0.20 -0.55 8.43 8.07 1jgxM1 GLY 257 HA2 0.16 0.31 0.42 -0.51 4.01 4.39 1jgxM1 GLY 257 HA3 0.13 -0.05 0.41 -0.51 4.01 3.99 1jgxM1 PHE 258 H 0.22 0.31 -0.26 -0.55 8.34 8.06 1jgxM1 PHE 258 HA 0.06 0.05 0.67 -0.75 4.62 4.64 1jgxM1 PHE 258 HB2 0.04 0.09 -0.20 -0.04 3.15 3.04 1jgxM1 PHE 258 HB3 0.04 0.09 -0.13 -0.04 3.06 3.01 1jgxM1 PHE 258 HD2 0.01 -0.01 0.04 -0.04 7.28 7.28 1jgxM1 PHE 258 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.28 1jgxM1 PHE 258 HZ -0.21 -0.05 -0.05 -0.04 7.32 6.97 1jgxM1 ASN 259 H 0.27 0.25 0.16 -0.55 8.53 8.66 1jgxM1 ASN 259 HA -0.33 0.08 0.30 -0.75 4.76 4.05 1jgxM1 ASN 259 HB2 0.03 -0.07 0.24 -0.04 2.88 3.04 1jgxM1 ASN 259 HB3 0.05 0.14 -0.25 -0.04 2.79 2.70 1jgxM1 ASN 259 HD21 0.04 -0.03 -0.14 -0.04 7.03 6.85 1jgxM1 ASN 259 HD22 0.01 0.13 -0.21 -0.04 7.74 7.63 1jgxM1 ALA 260 H -0.06 0.19 0.15 -0.55 8.40 8.13 1jgxM1 ALA 260 HA 0.12 0.24 0.94 -0.75 4.34 4.89 1jgxM1 ALA 260 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 1jgxM1 THR 261 H 0.11 0.04 0.20 -0.55 8.28 8.08 1jgxM1 THR 261 HA 0.06 0.34 0.95 -0.75 4.39 4.98 1jgxM1 THR 261 HB 0.06 0.03 0.18 -0.04 4.32 4.55 1jgxM1 THR 261 HG23 0.07 0.06 -0.05 -0.04 1.22 1.25 1jgxM1 MET 262 H 0.06 0.26 0.16 -0.55 8.47 8.40 1jgxM1 MET 262 HA 0.10 0.11 0.32 -0.75 4.52 4.30 1jgxM1 MET 262 HB2 0.07 0.03 0.10 -0.04 2.15 2.31 1jgxM1 MET 262 HB3 0.07 0.04 -0.08 -0.04 2.03 2.02 1jgxM1 MET 262 HG2 0.08 0.06 -0.09 -0.04 2.63 2.63 1jgxM1 MET 262 HG3 0.15 -0.03 -0.07 -0.04 2.56 2.56 1jgxM1 MET 262 HE3 0.06 0.00 -0.07 -0.04 2.10 2.06 1jgxM1 GLU 263 H 0.08 0.04 -0.21 -0.55 8.60 7.96 1jgxM1 GLU 263 HA 0.19 0.22 0.86 -0.75 4.29 4.81 1jgxM1 GLU 263 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 1jgxM1 GLU 263 HB3 0.06 -0.02 0.07 -0.04 1.99 2.06 1jgxM1 GLU 263 HG2 0.06 -0.05 -0.35 -0.04 2.34 1.96 1jgxM1 GLU 263 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1jgxM1 GLY 264 H 0.08 0.01 -0.06 -0.55 8.43 7.92 1jgxM1 GLY 264 HA2 0.06 0.10 0.41 -0.51 4.01 4.06 1jgxM1 GLY 264 HA3 0.10 0.04 0.36 -0.51 4.01 4.01 1jgxM1 ILE 265 H 0.05 0.55 -0.19 -0.55 8.25 8.12 1jgxM1 ILE 265 HA 0.25 0.05 0.39 -0.75 4.18 4.11 1jgxM1 ILE 265 HB -0.07 0.03 0.02 -0.04 1.89 1.83 1jgxM1 ILE 265 HG12 -0.18 0.06 -0.04 -0.04 1.49 1.29 1jgxM1 ILE 265 HG13 -0.50 -0.05 -0.05 -0.04 1.21 0.57 1jgxM1 ILE 265 HG23 -0.42 0.03 -0.16 -0.04 0.93 0.34 1jgxM1 ILE 265 HD13 -0.25 -0.00 0.03 -0.04 0.88 0.62 1jgxM1 HIS 266 H -0.01 0.40 -0.51 -0.55 8.41 7.75 1jgxM1 HIS 266 HA -0.13 0.09 0.61 -0.75 4.63 4.44 1jgxM1 HIS 266 HB2 -0.04 0.18 0.11 -0.04 3.26 3.47 1jgxM1 HIS 266 HB3 -0.08 -0.04 0.09 -0.04 3.20 3.12 1jgxM1 HIS 266 HD2 -0.16 -0.01 -0.00 -0.04 6.97 6.75 1jgxM1 HIS 266 HE1 0.10 0.04 0.04 -0.04 7.75 7.89 1jgxM1 ARG 267 H 0.08 0.35 -0.22 -0.55 8.46 8.11 1jgxM1 ARG 267 HA 0.09 0.05 0.51 -0.75 4.34 4.24 1jgxM1 ARG 267 HB2 -0.05 0.18 0.20 -0.04 1.90 2.19 1jgxM1 ARG 267 HB3 0.07 -0.00 0.01 -0.04 1.80 1.84 1jgxM1 ARG 267 HG2 0.09 -0.02 -0.00 -0.04 1.67 1.69 1jgxM1 ARG 267 HG3 0.06 0.05 0.04 -0.04 1.67 1.77 1jgxM1 ARG 267 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 1jgxM1 ARG 267 HD3 0.05 0.02 0.00 -0.04 3.22 3.25 1jgxM1 TRP 268 H 0.17 0.41 -0.05 -0.55 7.97 7.95 1jgxM1 TRP 268 HA 0.09 0.05 0.39 -0.75 4.62 4.40 1jgxM1 TRP 268 HB2 -0.10 0.07 0.19 -0.04 3.23 3.35 1jgxM1 TRP 268 HB3 -0.05 0.02 -0.02 -0.04 3.23 3.13 1jgxM1 TRP 268 HD1 -0.06 -0.09 -0.21 -0.04 7.22 6.81 1jgxM1 TRP 268 HE1 0.03 0.00 -0.07 -0.04 10.20 10.13 1jgxM1 TRP 268 HE3 0.05 -0.03 0.02 -0.04 7.59 7.58 1jgxM1 TRP 268 HZ2 0.28 0.03 -0.03 -0.04 7.44 7.67 1jgxM1 TRP 268 HZ3 0.08 0.02 -0.02 -0.04 7.13 7.16 1jgxM1 TRP 268 HH2 0.13 0.03 -0.02 -0.04 7.19 7.28 1jgxM1 ALA 269 H 0.08 0.62 -0.15 -0.55 8.40 8.40 1jgxM1 ALA 269 HA -0.00 0.00 0.34 -0.75 4.34 3.92 1jgxM1 ALA 269 HB3 -0.20 0.02 0.11 -0.04 1.41 1.30 1jgxM1 ILE 270 H -0.00 0.67 -0.12 -0.55 8.25 8.25 1jgxM1 ILE 270 HA -0.07 -0.00 0.37 -0.75 4.18 3.72 1jgxM1 ILE 270 HB -0.07 0.03 0.15 -0.04 1.89 1.96 1jgxM1 ILE 270 HG12 -0.34 -0.01 -0.05 -0.04 1.49 1.05 1jgxM1 ILE 270 HG13 -0.12 -0.03 0.09 -0.04 1.21 1.12 1jgxM1 ILE 270 HG23 -0.25 0.01 0.02 -0.04 0.93 0.67 1jgxM1 ILE 270 HD13 -0.09 -0.01 -0.01 -0.04 0.88 0.73 1jgxM1 TRP 271 H 0.18 0.53 -0.33 -0.55 7.97 7.80 1jgxM1 TRP 271 HA -0.05 0.03 0.63 -0.75 4.62 4.48 1jgxM1 TRP 271 HB2 -0.07 0.19 0.16 -0.04 3.23 3.47 1jgxM1 TRP 271 HB3 -0.09 -0.03 -0.04 -0.04 3.23 3.03 1jgxM1 TRP 271 HD1 -0.12 0.09 -0.00 -0.04 7.22 7.15 1jgxM1 TRP 271 HE1 -0.07 -0.03 -0.02 -0.04 10.20 10.03 1jgxM1 TRP 271 HE3 -0.10 -0.03 0.03 -0.04 7.59 7.44 1jgxM1 TRP 271 HZ2 -0.07 -0.01 -0.03 -0.04 7.44 7.29 1jgxM1 TRP 271 HZ3 -0.07 -0.00 -0.04 -0.04 7.13 6.97 1jgxM1 TRP 271 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.04 1jgxM1 MET 272 H 0.22 0.72 0.04 -0.55 8.47 8.90 1jgxM1 MET 272 HA 0.07 0.00 0.36 -0.75 4.52 4.20 1jgxM1 MET 272 HB2 0.22 0.03 0.09 -0.04 2.15 2.44 1jgxM1 MET 272 HB3 0.11 0.05 0.16 -0.04 2.03 2.32 1jgxM1 MET 272 HG2 0.13 0.03 -0.29 -0.04 2.63 2.46 1jgxM1 MET 272 HG3 0.17 0.03 -0.31 -0.04 2.56 2.41 1jgxM1 MET 272 HE3 0.20 0.01 -0.02 -0.04 2.10 2.25 1jgxM1 ALA 273 H 0.05 0.46 -0.13 -0.55 8.40 8.23 1jgxM1 ALA 273 HA 0.08 0.05 0.37 -0.75 4.34 4.08 1jgxM1 ALA 273 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1jgxM1 VAL 274 H -0.02 0.48 -0.12 -0.55 8.24 8.03 1jgxM1 VAL 274 HA 0.02 -0.02 0.41 -0.75 4.13 3.79 1jgxM1 VAL 274 HB -0.19 0.46 0.32 -0.04 2.12 2.67 1jgxM1 VAL 274 HG13 -0.10 -0.02 -0.12 -0.04 0.97 0.70 1jgxM1 VAL 274 HG23 -0.09 -0.04 0.14 -0.04 0.95 0.92 1jgxM1 LEU 275 H -0.04 0.62 -0.40 -0.55 8.37 8.00 1jgxM1 LEU 275 HA 0.03 -0.05 0.44 -0.75 4.35 4.02 1jgxM1 LEU 275 HB2 -0.87 0.25 0.12 -0.04 1.64 1.10 1jgxM1 LEU 275 HB3 -0.99 -0.08 0.06 -0.04 1.64 0.59 1jgxM1 LEU 275 HG 0.14 0.12 0.04 -0.04 1.64 1.91 1jgxM1 LEU 275 HD13 -0.41 -0.02 -0.05 -0.04 0.93 0.41 1jgxM1 LEU 275 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.86 1jgxM1 VAL 276 H 0.06 0.54 -0.29 -0.55 8.24 8.00 1jgxM1 VAL 276 HA 0.27 0.07 0.51 -0.75 4.13 4.23 1jgxM1 VAL 276 HB 0.11 0.18 0.18 -0.04 2.12 2.55 1jgxM1 VAL 276 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 1jgxM1 VAL 276 HG23 0.17 0.03 -0.09 -0.04 0.95 1.03 1jgxM1 THR 277 H 0.12 0.29 -0.04 -0.55 8.28 8.10 1jgxM1 THR 277 HA 0.13 0.07 0.54 -0.75 4.39 4.37 1jgxM1 THR 277 HB 0.16 0.05 0.07 -0.04 4.32 4.57 1jgxM1 THR 277 HG23 0.09 -0.01 0.02 -0.04 1.22 1.28 1jgxM1 LEU 278 H 0.17 0.30 -0.26 -0.55 8.37 8.03 1jgxM1 LEU 278 HA 0.36 0.07 0.45 -0.75 4.35 4.47 1jgxM1 LEU 278 HB2 0.12 0.09 0.10 -0.04 1.64 1.91 1jgxM1 LEU 278 HB3 0.14 0.02 0.15 -0.04 1.64 1.90 1jgxM1 LEU 278 HG 0.08 -0.01 -0.19 -0.04 1.64 1.48 1jgxM1 LEU 278 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.74 1jgxM1 LEU 278 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.92 1jgxM1 THR 279 H 0.23 0.55 -0.09 -0.55 8.28 8.42 1jgxM1 THR 279 HA 0.26 0.04 0.48 -0.75 4.39 4.41 1jgxM1 THR 279 HB 0.30 0.10 0.09 -0.04 4.32 4.77 1jgxM1 THR 279 HG23 0.45 -0.04 0.04 -0.04 1.22 1.63 1jgxM1 GLY 280 H 0.18 0.42 -0.20 -0.55 8.43 8.28 1jgxM1 GLY 280 HA2 0.08 -0.01 0.38 -0.51 4.01 3.95 1jgxM1 GLY 280 HA3 0.07 0.10 0.30 -0.51 4.01 3.96 1jgxM1 GLY 281 H 0.18 0.54 -0.29 -0.55 8.43 8.31 1jgxM1 GLY 281 HA2 -0.36 0.02 0.37 -0.51 4.01 3.53 1jgxM1 GLY 281 HA3 -0.48 0.10 0.24 -0.51 4.01 3.36 1jgxM1 ILE 282 H 0.28 0.34 -0.25 -0.55 8.25 8.07 1jgxM1 ILE 282 HA 0.13 0.05 0.42 -0.75 4.18 4.02 1jgxM1 ILE 282 HB -0.40 0.09 0.17 -0.04 1.89 1.70 1jgxM1 ILE 282 HG12 0.14 -0.02 0.03 -0.04 1.49 1.59 1jgxM1 ILE 282 HG13 0.24 0.19 0.11 -0.04 1.21 1.72 1jgxM1 ILE 282 HG23 -0.86 -0.01 -0.14 -0.04 0.93 -0.13 1jgxM1 ILE 282 HD13 -0.05 -0.02 -0.00 -0.04 0.88 0.76 1jgxM1 GLY 283 H -0.07 0.60 -0.07 -0.55 8.43 8.33 1jgxM1 GLY 283 HA2 -0.04 -0.07 0.34 -0.51 4.01 3.73 1jgxM1 GLY 283 HA3 0.03 -0.02 0.27 -0.51 4.01 3.77 1jgxM1 ILE 284 H -0.03 0.62 -0.23 -0.55 8.25 8.06 1jgxM1 ILE 284 HA 0.09 0.03 0.52 -0.75 4.18 4.07 1jgxM1 ILE 284 HB -0.12 0.07 0.09 -0.04 1.89 1.90 1jgxM1 ILE 284 HG12 -0.05 0.16 0.05 -0.04 1.49 1.61 1jgxM1 ILE 284 HG13 -0.12 -0.04 -0.02 -0.04 1.21 1.00 1jgxM1 ILE 284 HG23 -0.11 -0.00 -0.10 -0.04 0.93 0.68 1jgxM1 ILE 284 HD13 -0.19 -0.02 -0.06 -0.04 0.88 0.57 1jgxM1 LEU 285 H -0.04 0.49 -0.09 -0.55 8.37 8.19 1jgxM1 LEU 285 HA 0.01 0.05 0.43 -0.75 4.35 4.09 1jgxM1 LEU 285 HB2 -0.10 0.03 0.14 -0.04 1.64 1.68 1jgxM1 LEU 285 HB3 0.06 0.02 0.15 -0.04 1.64 1.82 1jgxM1 LEU 285 HG 0.07 -0.01 -0.10 -0.04 1.64 1.56 1jgxM1 LEU 285 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1jgxM1 LEU 285 HD23 0.22 -0.02 -0.03 -0.04 0.89 1.02 1jgxM1 LEU 286 H 0.10 0.50 -0.24 -0.55 8.37 8.18 1jgxM1 LEU 286 HA 0.10 0.06 0.64 -0.75 4.35 4.39 1jgxM1 LEU 286 HB2 0.29 0.10 0.05 -0.04 1.64 2.04 1jgxM1 LEU 286 HB3 0.21 -0.13 0.15 -0.04 1.64 1.83 1jgxM1 LEU 286 HG 0.02 0.09 -0.03 -0.04 1.64 1.68 1jgxM1 LEU 286 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 1jgxM1 LEU 286 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 1jgxM1 SER 287 H 0.22 0.45 -0.49 -0.55 8.46 8.09 1jgxM1 SER 287 HA 0.25 0.12 0.91 -0.75 4.49 5.02 1jgxM1 SER 287 HB2 0.33 0.16 0.24 -0.04 3.95 4.63 1jgxM1 SER 287 HB3 -0.33 0.00 0.01 -0.04 3.93 3.56 1jgxM1 GLY 288 H 0.09 0.78 0.29 -0.55 8.43 9.05 1jgxM1 GLY 288 HA2 0.02 -0.01 0.33 -0.51 4.01 3.85 1jgxM1 GLY 288 HA3 0.18 0.18 0.69 -0.51 4.01 4.55 1jgxM1 THR 289 H 0.05 -0.01 -0.60 -0.55 8.28 7.17 1jgxM1 THR 289 HA 0.00 0.27 0.85 -0.75 4.39 4.76 1jgxM1 THR 289 HB 0.02 -0.05 -0.06 -0.04 4.32 4.19 1jgxM1 THR 289 HG23 0.04 0.02 -0.19 -0.04 1.22 1.05 1jgxM1 VAL 290 H 0.00 0.09 0.06 -0.55 8.24 7.85 1jgxM1 VAL 290 HA -0.01 0.21 0.87 -0.75 4.13 4.44 1jgxM1 VAL 290 HB 0.01 0.01 0.20 -0.04 2.12 2.30 1jgxM1 VAL 290 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.80 1jgxM1 VAL 290 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 1jgxM1 VAL 291 H -0.14 0.58 0.33 -0.55 8.24 8.46 1jgxM1 VAL 291 HA -0.30 0.11 0.88 -0.75 4.13 4.06 1jgxM1 VAL 291 HB -1.03 0.15 0.15 -0.04 2.12 1.35 1jgxM1 VAL 291 HG13 -1.83 -0.02 -0.22 -0.04 0.97 -1.15 1jgxM1 VAL 291 HG23 -0.88 -0.01 -0.06 -0.04 0.95 -0.04 1jgxM1 ASP 292 H -0.23 0.11 0.13 -0.55 8.40 7.86 1jgxM1 ASP 292 HA -0.18 0.18 0.79 -0.75 4.63 4.67 1jgxM1 ASP 292 HB2 -0.12 0.08 -0.07 -0.04 2.71 2.56 1jgxM1 ASP 292 HB3 -0.12 -0.05 0.06 -0.04 2.70 2.55 1jgxM1 ASN 293 H -0.27 0.03 0.02 -0.55 8.53 7.77 1jgxM1 ASN 293 HA -0.06 0.36 0.53 -0.75 4.76 4.84 1jgxM1 ASN 293 HB2 -0.07 0.19 -0.18 -0.04 2.88 2.77 1jgxM1 ASN 293 HB3 -0.04 -0.11 0.13 -0.04 2.79 2.73 1jgxM1 ASN 293 HD21 0.05 -0.00 0.01 -0.04 7.03 7.04 1jgxM1 ASN 293 HD22 -0.02 0.14 -0.03 -0.04 7.74 7.79 1jgxM1 TRP 294 H 0.20 1.08 0.30 -0.55 7.97 9.01 1jgxM1 TRP 294 HA 0.20 -0.01 0.42 -0.75 4.62 4.48 1jgxM1 TRP 294 HB2 0.20 0.15 -0.12 -0.04 3.23 3.43 1jgxM1 TRP 294 HB3 0.25 -0.02 -0.31 -0.04 3.23 3.11 1jgxM1 TRP 294 HD1 0.08 0.08 -0.11 -0.04 7.22 7.23 1jgxM1 TRP 294 HE1 0.01 0.08 -0.06 -0.04 10.20 10.19 1jgxM1 TRP 294 HE3 -0.09 0.09 -0.00 -0.04 7.59 7.55 1jgxM1 TRP 294 HZ2 -0.08 0.09 -0.17 -0.04 7.44 7.23 1jgxM1 TRP 294 HZ3 -1.88 0.04 0.02 -0.04 7.13 5.27 1jgxM1 TRP 294 HH2 -0.37 0.01 -0.01 -0.04 7.19 6.78 1jgxM1 TYR 295 H 0.30 0.16 -0.06 -0.55 8.29 8.14 1jgxM1 TYR 295 HA -0.52 0.13 0.46 -0.75 4.56 3.88 1jgxM1 TYR 295 HB2 -0.15 0.16 0.16 -0.04 3.06 3.19 1jgxM1 TYR 295 HB3 -0.06 -0.10 0.11 -0.04 2.98 2.89 1jgxM1 TYR 295 HD2 -0.62 -0.01 -0.04 -0.04 7.15 6.44 1jgxM1 TYR 295 HE2 -0.11 0.00 -0.03 -0.04 6.85 6.67 1jgxM1 VAL 296 H 0.07 0.09 -0.19 -0.55 8.24 7.67 1jgxM1 VAL 296 HA -0.25 0.09 0.43 -0.75 4.13 3.65 1jgxM1 VAL 296 HB -0.02 0.07 0.16 -0.04 2.12 2.29 1jgxM1 VAL 296 HG13 -0.07 0.00 -0.08 -0.04 0.97 0.78 1jgxM1 VAL 296 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 1jgxM1 TRP 297 H 0.10 0.59 0.01 -0.55 7.97 8.13 1jgxM1 TRP 297 HA -0.15 -0.10 0.39 -0.75 4.62 4.01 1jgxM1 TRP 297 HB2 -0.34 -0.04 0.11 -0.04 3.23 2.92 1jgxM1 TRP 297 HB3 -0.10 0.11 0.12 -0.04 3.23 3.31 1jgxM1 TRP 297 HD1 -0.14 -0.02 -0.05 -0.04 7.22 6.96 1jgxM1 TRP 297 HE1 0.08 0.09 -0.11 -0.04 10.20 10.21 1jgxM1 TRP 297 HE3 0.29 0.15 -0.18 -0.04 7.59 7.81 1jgxM1 TRP 297 HZ2 0.23 0.03 0.02 -0.04 7.44 7.69 1jgxM1 TRP 297 HZ3 0.21 0.06 0.03 -0.04 7.13 7.38 1jgxM1 TRP 297 HH2 0.24 -0.02 0.02 -0.04 7.19 7.39 1jgxM1 GLY 298 H 0.20 0.51 -0.39 -0.55 8.43 8.20 1jgxM1 GLY 298 HA2 -0.29 -0.01 0.34 -0.51 4.01 3.54 1jgxM1 GLY 298 HA3 -0.02 0.07 0.30 -0.51 4.01 3.86 1jgxM1 GLN 299 H -0.36 0.29 -0.47 -0.55 8.47 7.39 1jgxM1 GLN 299 HA -0.27 0.03 0.52 -0.75 4.36 3.88 1jgxM1 GLN 299 HB2 -0.30 0.17 0.27 -0.04 2.15 2.26 1jgxM1 GLN 299 HB3 -0.22 -0.09 0.04 -0.04 2.02 1.71 1jgxM1 GLN 299 HG2 -0.78 0.22 0.07 -0.04 2.40 1.87 1jgxM1 GLN 299 HG3 -0.49 -0.11 0.03 -0.04 2.39 1.78 1jgxM1 GLN 299 HE21 -0.13 -0.04 -0.00 -0.04 6.97 6.76 1jgxM1 GLN 299 HE22 -0.53 -0.00 -0.02 -0.04 7.69 7.09 1jgxM1 ASN 300 H -0.34 0.22 0.03 -0.55 8.53 7.90 1jgxM1 ASN 300 HA -0.10 0.18 0.83 -0.75 4.76 4.91 1jgxM1 ASN 300 HB2 -0.23 -0.38 0.21 -0.04 2.88 2.44 1jgxM1 ASN 300 HB3 -0.12 0.03 0.05 -0.04 2.79 2.71 1jgxM1 ASN 300 HD21 -0.12 -0.04 -0.00 -0.04 7.03 6.83 1jgxM1 ASN 300 HD22 -0.19 0.05 0.06 -0.04 7.74 7.62 1jgxM1 HIS 301 H -0.70 0.10 0.26 -0.55 8.41 7.53 1jgxM1 HIS 301 HA -2.14 0.07 0.30 -0.75 4.63 2.10 1jgxM1 HIS 301 HB2 -0.35 0.13 0.39 -0.04 3.26 3.40 1jgxM1 HIS 301 HB3 -0.49 -0.12 0.21 -0.04 3.20 2.76 1jgxM1 HIS 301 HD2 -0.40 -0.11 0.01 -0.04 6.97 6.42 1jgxM1 HIS 301 HE1 -0.15 -0.02 -0.04 -0.04 7.75 7.50 1jgxM1 GLY 302 H -0.26 0.00 -0.08 -0.55 8.43 7.54 1jgxM1 GLY 302 HA2 0.03 0.29 0.77 -0.51 4.01 4.59 1jgxM1 GLY 302 HA3 -0.04 0.05 0.10 -0.51 4.01 3.61