============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 12 0.840 46.863 128.665 17.322 -99.200 -91.000 HIS 13 0.900 46.251 124.361 24.970 -99.200 -91.000 PHE 23 1.000 31.330 111.142 20.632 -99.200 -91.000 HIS 24 0.900 30.850 103.365 18.035 -99.200 -91.000 TRP 25 1.040 24.329 107.719 16.119 -99.200 -91.000 TRP6 25 1.020 23.924 109.853 17.033 -99.200 -91.000 TRP 35 1.040 33.124 105.523 25.111 -99.200 -91.000 TRP6 35 1.020 33.796 103.702 23.782 -99.200 -91.000 TYR 36 0.840 31.677 108.723 30.877 -99.200 -91.000 PHE 51 1.000 45.019 109.757 18.701 -99.200 -91.000 TRP 55 1.040 34.238 115.523 20.238 -99.200 -91.000 TRP6 55 1.020 34.036 115.483 17.894 -99.200 -91.000 TRP 60 1.040 25.995 118.772 30.280 -99.200 -91.000 TRP6 60 1.020 25.785 120.505 28.699 -99.200 -91.000 PHE 63 1.000 18.708 108.553 31.641 -99.200 -91.000 TRP 66 1.040 15.850 109.390 17.491 -99.200 -91.000 TRP6 66 1.020 16.239 108.394 15.406 -99.200 -91.000 TYR 78 0.840 25.720 114.873 20.010 -99.200 -91.000 PHE 79 1.000 15.728 116.587 22.454 -99.200 -91.000 TRP 80 1.040 21.634 118.892 26.732 -99.200 -91.000 TRP6 80 1.020 20.991 120.327 28.468 -99.200 -91.000 HIS 81 0.900 17.359 113.538 31.220 -99.200 -91.000 PHE 83 1.000 23.645 121.980 32.597 -99.200 -91.000 TYR 89 0.840 28.081 108.428 25.728 -99.200 -91.000 TYR 111 0.840 34.283 116.793 29.850 -99.200 -91.000 HIS 117 0.900 19.554 120.940 20.351 -99.200 -91.000 TYR 122 0.840 13.521 112.075 30.886 -99.200 -91.000 PHE 135 1.000 13.446 131.081 32.185 -99.200 -91.000 TRP 136 1.040 11.540 127.057 27.325 -99.200 -91.000 TRP6 136 1.020 12.932 125.206 26.944 -99.200 -91.000 TYR 146 0.840 15.159 132.580 7.556 -99.200 -91.000 PHE 156 1.000 17.447 118.963 16.853 -99.200 -91.000 HIS 167 0.900 16.276 134.907 30.713 -99.200 -91.000 TYR 171 0.840 26.660 134.141 29.155 -99.200 -91.000 PHE 174 1.000 23.431 125.862 28.231 -99.200 -91.000 PHE 178 1.000 29.500 125.909 28.613 -99.200 -91.000 TYR 185 0.840 32.459 116.486 36.597 -99.200 -91.000 PHE 190 1.000 34.258 123.633 28.009 -99.200 -91.000 PHE 192 1.000 31.474 126.283 23.137 -99.200 -91.000 PHE 194 1.000 21.693 122.933 15.189 -99.200 -91.000 TYR 198 0.840 25.157 128.031 20.194 -99.200 -91.000 TRP 206 1.040 28.162 130.505 27.510 -99.200 -91.000 TRP6 206 1.020 26.818 129.849 25.693 -99.200 -91.000 PHE 215 1.000 41.351 122.969 20.234 -99.200 -91.000 TRP 221 1.040 27.026 119.962 7.397 -99.200 -91.000 TRP6 221 1.020 26.574 117.689 7.857 -99.200 -91.000 TYR 227 0.840 24.718 130.909 5.729 -99.200 -91.000 TRP 230 1.040 17.535 138.388 1.828 -99.200 -91.000 TRP6 230 1.020 18.205 138.286 4.073 -99.200 -91.000 TRP 232 1.040 28.455 137.882 4.545 -99.200 -91.000 TRP6 232 1.020 30.303 136.441 4.315 -99.200 -91.000 TRP 238 1.040 30.536 124.562 1.279 -99.200 -91.000 TRP6 238 1.020 29.391 123.210 2.829 -99.200 -91.000 TRP 245 1.040 30.740 130.087 14.611 -99.200 -91.000 TRP6 245 1.020 32.394 128.991 15.871 -99.200 -91.000 PHE 254 1.000 34.908 119.654 14.673 -99.200 -91.000 PHE 256 1.000 31.259 119.842 8.683 -99.200 -91.000 TRP 270 1.040 40.613 115.676 -1.222 -99.200 -91.000 TRP6 270 1.020 41.694 113.838 -0.194 -99.200 -91.000 HIS 272 0.900 40.669 124.533 -4.539 -99.200 -91.000 TRP 282 1.040 41.733 133.663 5.809 -99.200 -91.000 TRP6 282 1.020 39.605 133.424 4.828 -99.200 -91.000 PHE 289 1.000 35.066 116.606 9.750 -99.200 -91.000 HIS 293 0.900 29.245 113.057 16.202 -99.200 -91.000 TYR 297 0.840 29.638 103.895 6.165 -99.200 -91.000 HIS 306 0.900 24.663 105.188 6.671 -99.200 -91.000 HIS 307 0.900 23.041 111.837 8.845 -99.200 -91.000 TRP 308 1.040 28.575 114.968 2.606 -99.200 -91.000 TRP6 308 1.020 29.334 117.157 3.028 -99.200 -91.000 TYR 319 0.840 42.003 109.022 9.380 -99.200 -91.000 TYR 321 0.840 45.351 117.517 2.583 -99.200 -91.000 TYR 332 0.840 34.361 107.920 13.568 -99.200 -91.000 TRP 333 1.040 36.800 104.283 19.462 -99.200 -91.000 TRP6 333 1.020 38.115 104.717 21.364 -99.200 -91.000 HIS 335 0.900 37.923 106.203 9.798 -99.200 -91.000 TYR 337 0.840 42.361 103.362 19.610 -99.200 -91.000 TRP 339 1.040 35.406 100.121 11.362 -99.200 -91.000 TRP6 339 1.020 34.501 102.275 11.100 -99.200 -91.000 TYR 341 0.840 41.391 102.074 7.716 -99.200 -91.000 PHE 344 1.000 48.009 105.139 6.431 -99.200 -91.000 PHE 365 1.000 47.758 122.351 -1.304 -99.200 -91.000 HIS 366 0.900 54.898 121.394 -5.201 -99.200 -91.000 TYR 369 0.840 54.898 116.280 -11.088 -99.200 -91.000 PHE 402 1.000 62.525 116.102 0.205 -99.200 -91.000 TRP 416 1.040 59.722 110.347 -0.970 -99.200 -91.000 TRP6 416 1.020 57.915 110.677 -2.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdcA1 ASP 1 HA -0.02 -0.03 0.20 -0.75 4.63 4.02 1jdcA1 ASP 1 HB2 -0.01 0.01 0.09 -0.04 2.71 2.77 1jdcA1 ASP 1 HB3 0.00 -0.06 0.14 -0.04 2.70 2.75 1jdcA1 GLN 2 H -0.04 0.05 0.09 -0.55 8.47 8.03 1jdcA1 GLN 2 HA -0.03 0.08 0.46 -0.75 4.36 4.11 1jdcA1 GLN 2 HB2 -0.06 0.15 0.23 -0.04 2.15 2.43 1jdcA1 GLN 2 HB3 -0.03 -0.07 0.19 -0.04 2.02 2.07 1jdcA1 GLN 2 HG2 -0.02 -0.06 0.08 -0.04 2.40 2.36 1jdcA1 GLN 2 HG3 -0.02 0.03 0.09 -0.04 2.39 2.45 1jdcA1 GLN 2 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 1jdcA1 GLN 2 HE22 -0.01 -0.06 0.04 -0.04 7.69 7.62 1jdcA1 ALA 3 H -0.10 0.14 0.17 -0.55 8.40 8.07 1jdcA1 ALA 3 HA -0.54 0.19 0.20 -0.75 4.34 3.44 1jdcA1 ALA 3 HB3 -0.38 0.01 -0.00 -0.04 1.41 1.00 1jdcA1 GLY 4 H -0.11 0.18 0.07 -0.55 8.43 8.02 1jdcA1 GLY 4 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 1jdcA1 GLY 4 HA3 0.04 0.23 0.78 -0.51 4.01 4.55 1jdcA1 LYS 5 H 0.06 0.10 0.12 -0.55 8.42 8.14 1jdcA1 LYS 5 HA 0.09 0.07 0.63 -0.75 4.32 4.36 1jdcA1 LYS 5 HB2 -0.01 0.00 -0.02 -0.04 1.87 1.80 1jdcA1 LYS 5 HB3 -0.04 -0.04 -0.33 -0.04 1.79 1.33 1jdcA1 LYS 5 HG2 0.05 0.08 -0.09 -0.04 1.46 1.46 1jdcA1 LYS 5 HG3 0.04 -0.12 0.02 -0.04 1.46 1.36 1jdcA1 LYS 5 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.56 1jdcA1 LYS 5 HD3 -0.01 0.21 -0.05 -0.04 1.68 1.80 1jdcA1 LYS 5 HE2 0.04 0.36 0.06 -0.04 2.99 3.41 1jdcA1 LYS 5 HE3 0.04 -0.14 -0.06 -0.04 2.99 2.79 1jdcA1 SER 6 H -0.35 0.61 0.23 -0.55 8.46 8.40 1jdcA1 SER 6 HA -0.26 0.20 0.46 -0.75 4.49 4.13 1jdcA1 SER 6 HB2 -0.46 0.07 0.10 -0.04 3.95 3.62 1jdcA1 SER 6 HB3 -1.35 0.11 0.08 -0.04 3.93 2.73 1jdcA1 PRO 7 HA -0.01 0.12 0.41 -0.51 4.44 4.45 1jdcA1 PRO 7 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.24 1jdcA1 PRO 7 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1jdcA1 PRO 7 HG2 0.04 0.05 0.05 -0.04 2.03 2.12 1jdcA1 PRO 7 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 1jdcA1 PRO 7 HD2 -0.06 0.08 0.14 -0.04 3.68 3.80 1jdcA1 PRO 7 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 1jdcA1 ASN 8 H -0.11 -0.00 -0.56 -0.55 8.53 7.31 1jdcA1 ASN 8 HA -0.05 0.23 0.76 -0.75 4.76 4.94 1jdcA1 ASN 8 HB2 -0.10 -0.04 0.00 -0.04 2.88 2.69 1jdcA1 ASN 8 HB3 -0.09 0.07 0.13 -0.04 2.79 2.86 1jdcA1 ASN 8 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 1jdcA1 ASN 8 HD22 -0.08 0.05 -0.03 -0.04 7.74 7.64 1jdcA1 ALA 9 H -0.08 0.69 -0.35 -0.55 8.40 8.11 1jdcA1 ALA 9 HA -0.06 0.06 0.21 -0.75 4.34 3.80 1jdcA1 ALA 9 HB3 -0.05 0.04 0.06 -0.04 1.41 1.42 1jdcA1 VAL 10 H -0.18 -0.12 -0.31 -0.55 8.24 7.09 1jdcA1 VAL 10 HA -0.12 0.27 0.47 -0.75 4.13 4.00 1jdcA1 VAL 10 HB -0.26 -0.15 -0.02 -0.04 2.12 1.65 1jdcA1 VAL 10 HG13 -0.11 -0.01 -0.41 -0.04 0.97 0.40 1jdcA1 VAL 10 HG23 -0.14 0.04 -0.19 -0.04 0.95 0.62 1jdcA1 ARG 11 H -0.08 0.68 0.19 -0.55 8.46 8.71 1jdcA1 ARG 11 HA 0.06 -0.02 0.50 -0.75 4.34 4.13 1jdcA1 ARG 11 HB2 -0.05 -0.04 0.36 -0.04 1.90 2.13 1jdcA1 ARG 11 HB3 0.02 0.18 0.29 -0.04 1.80 2.26 1jdcA1 ARG 11 HG2 0.04 -0.05 0.09 -0.04 1.67 1.70 1jdcA1 ARG 11 HG3 -0.02 0.17 0.24 -0.04 1.67 2.02 1jdcA1 ARG 11 HD2 0.05 -0.15 0.01 -0.04 3.22 3.08 1jdcA1 ARG 11 HD3 0.08 0.16 -0.00 -0.04 3.22 3.42 1jdcA1 TYR 12 H 0.23 0.36 0.18 -0.55 8.29 8.51 1jdcA1 TYR 12 HA 0.01 0.18 0.63 -0.75 4.56 4.62 1jdcA1 TYR 12 HB2 0.18 0.04 0.15 -0.04 3.06 3.39 1jdcA1 TYR 12 HB3 0.05 -0.01 -0.04 -0.04 2.98 2.94 1jdcA1 TYR 12 HD2 0.08 0.19 -0.04 -0.04 7.15 7.34 1jdcA1 TYR 12 HE2 0.04 0.08 -0.34 -0.04 6.85 6.59 1jdcA1 HIS 13 H 0.40 0.10 -0.31 -0.55 8.41 8.05 1jdcA1 HIS 13 HA 0.19 0.00 0.30 -0.75 4.63 4.36 1jdcA1 HIS 13 HB2 0.40 0.00 -0.22 -0.04 3.26 3.40 1jdcA1 HIS 13 HB3 0.27 0.03 -0.01 -0.04 3.20 3.44 1jdcA1 HIS 13 HD2 0.11 0.29 0.05 -0.04 6.97 7.37 1jdcA1 HIS 13 HE1 0.01 0.06 -0.02 -0.04 7.75 7.76 1jdcA1 GLY 14 H 0.04 0.44 -0.19 -0.55 8.43 8.18 1jdcA1 GLY 14 HA2 -0.12 0.07 -0.00 -0.51 4.01 3.45 1jdcA1 GLY 14 HA3 -0.16 0.33 0.16 -0.51 4.01 3.83 1jdcA1 GLY 15 H -0.50 0.46 -0.53 -0.55 8.43 7.32 1jdcA1 GLY 15 HA2 -0.51 0.07 0.30 -0.51 4.01 3.36 1jdcA1 GLY 15 HA3 -0.64 -0.04 0.35 -0.51 4.01 3.18 1jdcA1 ASP 16 H -0.11 0.20 -0.44 -0.55 8.40 7.49 1jdcA1 ASP 16 HA -0.05 0.25 1.03 -0.75 4.63 5.11 1jdcA1 ASP 16 HB2 -0.04 0.07 0.20 -0.04 2.71 2.90 1jdcA1 ASP 16 HB3 -0.05 -0.03 -0.05 -0.04 2.70 2.52 1jdcA1 GLU 17 H -0.04 0.02 -0.14 -0.55 8.60 7.90 1jdcA1 GLU 17 HA -0.04 0.15 0.50 -0.75 4.29 4.14 1jdcA1 GLU 17 HB2 -0.16 -0.03 -0.04 -0.04 2.09 1.81 1jdcA1 GLU 17 HB3 -0.22 -0.10 -0.12 -0.04 1.99 1.51 1jdcA1 GLU 17 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1jdcA1 GLU 17 HG3 -0.49 -0.07 -0.07 -0.04 2.34 1.67 1jdcA1 ILE 18 H -0.00 0.12 0.15 -0.55 8.25 7.96 1jdcA1 ILE 18 HA 0.07 0.24 0.77 -0.75 4.18 4.50 1jdcA1 ILE 18 HB -0.01 0.02 0.21 -0.04 1.89 2.07 1jdcA1 ILE 18 HG12 -0.00 0.13 -0.11 -0.04 1.49 1.46 1jdcA1 ILE 18 HG13 -0.02 0.03 -0.30 -0.04 1.21 0.88 1jdcA1 ILE 18 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1jdcA1 ILE 18 HD13 -0.08 0.03 -0.00 -0.04 0.88 0.79 1jdcA1 ILE 19 H 0.16 0.63 0.16 -0.55 8.25 8.65 1jdcA1 ILE 19 HA 0.16 0.32 0.90 -0.75 4.18 4.81 1jdcA1 ILE 19 HB 0.21 -0.03 -0.04 -0.04 1.89 1.99 1jdcA1 ILE 19 HG12 -0.13 0.00 -0.33 -0.04 1.49 0.99 1jdcA1 ILE 19 HG13 -0.01 0.11 -0.26 -0.04 1.21 1.01 1jdcA1 ILE 19 HG23 0.20 -0.03 -0.35 -0.04 0.93 0.70 1jdcA1 ILE 19 HD13 -0.20 -0.00 -0.25 -0.04 0.88 0.38 1jdcA1 LEU 20 H 0.06 0.65 0.35 -0.55 8.37 8.88 1jdcA1 LEU 20 HA -0.19 0.14 0.87 -0.75 4.35 4.42 1jdcA1 LEU 20 HB2 -1.80 0.07 -0.02 -0.04 1.64 -0.14 1jdcA1 LEU 20 HB3 -0.28 0.08 0.16 -0.04 1.64 1.55 1jdcA1 LEU 20 HG 0.06 -0.09 -0.47 -0.04 1.64 1.11 1jdcA1 LEU 20 HD13 -0.38 0.01 -0.12 -0.04 0.93 0.40 1jdcA1 LEU 20 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.61 1jdcA1 GLN 21 H 0.11 0.78 0.26 -0.55 8.47 9.07 1jdcA1 GLN 21 HA -0.02 0.09 0.70 -0.75 4.36 4.39 1jdcA1 GLN 21 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 1jdcA1 GLN 21 HB3 0.01 -0.12 0.28 -0.04 2.02 2.15 1jdcA1 GLN 21 HG2 -0.84 0.02 -0.02 -0.04 2.40 1.52 1jdcA1 GLN 21 HG3 -1.90 0.11 0.02 -0.04 2.39 0.58 1jdcA1 GLN 21 HE21 0.04 -0.39 0.03 -0.04 6.97 6.61 1jdcA1 GLN 21 HE22 -2.24 0.12 -0.10 -0.04 7.69 5.42 1jdcA1 GLY 22 H 0.02 0.63 0.21 -0.55 8.43 8.75 1jdcA1 GLY 22 HA2 0.39 0.04 0.31 -0.51 4.01 4.24 1jdcA1 GLY 22 HA3 0.16 0.12 0.31 -0.51 4.01 4.09 1jdcA1 PHE 23 H -0.31 0.31 -0.38 -0.55 8.34 7.40 1jdcA1 PHE 23 HA -0.75 0.09 0.48 -0.75 4.62 3.68 1jdcA1 PHE 23 HB2 -0.69 -0.05 0.17 -0.04 3.15 2.54 1jdcA1 PHE 23 HB3 -0.44 0.22 -0.07 -0.04 3.06 2.73 1jdcA1 PHE 23 HD2 -0.31 0.14 -0.27 -0.04 7.28 6.80 1jdcA1 PHE 23 HE2 -0.57 0.04 -0.28 -0.04 7.38 6.53 1jdcA1 PHE 23 HZ -0.20 -0.02 -0.13 -0.04 7.32 6.93 1jdcA1 HIS 24 H -0.64 0.24 0.21 -0.55 8.41 7.67 1jdcA1 HIS 24 HA -0.04 0.16 0.70 -0.75 4.63 4.69 1jdcA1 HIS 24 HB2 0.09 0.03 0.22 -0.04 3.26 3.55 1jdcA1 HIS 24 HB3 -0.29 0.00 0.01 -0.04 3.20 2.88 1jdcA1 HIS 24 HD2 -0.20 0.03 -0.10 -0.04 6.97 6.65 1jdcA1 HIS 24 HE1 -0.11 0.13 -0.39 -0.04 7.75 7.32 1jdcA1 TRP 25 H 0.59 0.23 0.15 -0.55 7.97 8.39 1jdcA1 TRP 25 HA 0.25 0.11 0.53 -0.75 4.62 4.75 1jdcA1 TRP 25 HB2 0.26 0.12 0.20 -0.04 3.23 3.77 1jdcA1 TRP 25 HB3 0.21 0.00 0.14 -0.04 3.23 3.55 1jdcA1 TRP 25 HD1 0.14 0.04 -0.13 -0.04 7.22 7.23 1jdcA1 TRP 25 HE1 0.21 0.08 -0.05 -0.04 10.20 10.40 1jdcA1 TRP 25 HE3 0.46 -0.04 -0.03 -0.04 7.59 7.94 1jdcA1 TRP 25 HZ2 0.43 0.00 -0.06 -0.04 7.44 7.77 1jdcA1 TRP 25 HZ3 0.44 -0.02 -0.08 -0.04 7.13 7.43 1jdcA1 TRP 25 HH2 0.37 -0.05 -0.07 -0.04 7.19 7.39 1jdcA1 ASN 26 H 0.60 0.12 -0.15 -0.55 8.53 8.55 1jdcA1 ASN 26 HA -0.15 0.18 0.71 -0.75 4.76 4.74 1jdcA1 ASN 26 HB2 0.28 0.20 0.05 -0.04 2.88 3.36 1jdcA1 ASN 26 HB3 0.11 -0.06 0.15 -0.04 2.79 2.95 1jdcA1 ASN 26 HD21 0.26 0.29 -0.07 -0.04 7.03 7.47 1jdcA1 ASN 26 HD22 0.21 0.52 -0.21 -0.04 7.74 8.22 1jdcA1 VAL 27 H -0.51 0.31 -0.36 -0.55 8.24 7.13 1jdcA1 VAL 27 HA -0.64 0.07 0.40 -0.75 4.13 3.21 1jdcA1 VAL 27 HB -0.71 0.09 0.13 -0.04 2.12 1.59 1jdcA1 VAL 27 HG13 -1.07 0.04 -0.09 -0.04 0.97 -0.19 1jdcA1 VAL 27 HG23 -2.05 -0.01 0.07 -0.04 0.95 -1.07 1jdcA1 VAL 28 H -0.49 0.16 -0.18 -0.55 8.24 7.19 1jdcA1 VAL 28 HA -0.46 0.11 0.30 -0.75 4.13 3.32 1jdcA1 VAL 28 HB -0.37 0.05 0.08 -0.04 2.12 1.84 1jdcA1 VAL 28 HG13 -0.95 0.06 -0.06 -0.04 0.97 -0.03 1jdcA1 VAL 28 HG23 -0.36 0.02 -0.12 -0.04 0.95 0.45 1jdcA1 ARG 29 H -0.22 0.11 -0.60 -0.55 8.46 7.19 1jdcA1 ARG 29 HA -0.12 0.21 0.79 -0.75 4.34 4.46 1jdcA1 ARG 29 HB2 -0.08 -0.02 0.09 -0.04 1.90 1.86 1jdcA1 ARG 29 HB3 -0.05 -0.00 0.03 -0.04 1.80 1.74 1jdcA1 ARG 29 HG2 -0.10 0.05 -0.02 -0.04 1.67 1.57 1jdcA1 ARG 29 HG3 -0.16 -0.05 -0.16 -0.04 1.67 1.25 1jdcA1 ARG 29 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 1jdcA1 ARG 29 HD3 -0.11 0.03 -0.05 -0.04 3.22 3.04 1jdcA1 GLU 30 H -0.11 0.39 0.08 -0.55 8.60 8.41 1jdcA1 GLU 30 HA 0.00 0.14 0.75 -0.75 4.29 4.43 1jdcA1 GLU 30 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.01 1jdcA1 GLU 30 HB3 0.07 -0.00 0.00 -0.04 1.99 2.02 1jdcA1 GLU 30 HG2 0.08 0.09 -0.04 -0.04 2.34 2.43 1jdcA1 GLU 30 HG3 0.15 -0.07 -0.20 -0.04 2.34 2.18 1jdcA1 ALA 31 H -0.11 0.57 -0.10 -0.55 8.40 8.21 1jdcA1 ALA 31 HA 0.03 0.19 0.66 -0.75 4.34 4.47 1jdcA1 ALA 31 HB3 0.17 -0.02 -0.01 -0.04 1.41 1.50 1jdcA1 PRO 32 HA -0.16 0.06 0.57 -0.51 4.44 4.40 1jdcA1 PRO 32 HB2 -0.08 -0.03 0.03 -0.04 2.28 2.16 1jdcA1 PRO 32 HB3 -0.12 0.33 0.20 -0.04 2.02 2.39 1jdcA1 PRO 32 HG2 -0.04 -0.02 0.03 -0.04 2.03 1.96 1jdcA1 PRO 32 HG3 -0.06 0.07 -0.00 -0.04 2.03 2.00 1jdcA1 PRO 32 HD2 -0.03 0.19 -0.30 -0.04 3.68 3.50 1jdcA1 PRO 32 HD3 -0.07 0.07 -0.66 -0.04 3.65 2.95 1jdcA1 ASN 33 H -0.14 0.64 0.35 -0.55 8.53 8.83 1jdcA1 ASN 33 HA -0.07 -0.06 0.01 -0.75 4.76 3.89 1jdcA1 ASN 33 HB2 -0.03 0.21 -0.05 -0.04 2.88 2.97 1jdcA1 ASN 33 HB3 -0.02 -0.10 0.12 -0.04 2.79 2.75 1jdcA1 ASN 33 HD21 -0.06 -0.01 -0.10 -0.04 7.03 6.82 1jdcA1 ASN 33 HD22 -0.04 0.08 -0.21 -0.04 7.74 7.53 1jdcA1 ASP 34 H -0.01 0.42 -0.39 -0.55 8.40 7.87 1jdcA1 ASP 34 HA 0.01 0.06 0.85 -0.75 4.63 4.80 1jdcA1 ASP 34 HB2 0.01 0.19 -0.31 -0.04 2.71 2.56 1jdcA1 ASP 34 HB3 0.05 0.03 -0.13 -0.04 2.70 2.60 1jdcA1 TRP 35 H 0.12 0.18 0.17 -0.55 7.97 7.90 1jdcA1 TRP 35 HA -0.13 0.05 0.50 -0.75 4.62 4.27 1jdcA1 TRP 35 HB2 -0.13 0.03 0.17 -0.04 3.23 3.26 1jdcA1 TRP 35 HB3 -0.18 0.03 0.13 -0.04 3.23 3.17 1jdcA1 TRP 35 HD1 -0.23 0.02 -0.03 -0.04 7.22 6.93 1jdcA1 TRP 35 HE1 -0.45 0.72 0.29 -0.04 10.20 10.71 1jdcA1 TRP 35 HE3 -0.18 0.05 0.01 -0.04 7.59 7.43 1jdcA1 TRP 35 HZ2 -2.25 0.03 -0.13 -0.04 7.44 5.05 1jdcA1 TRP 35 HZ3 -0.14 0.04 -0.05 -0.04 7.13 6.94 1jdcA1 TRP 35 HH2 -0.63 -0.01 -0.09 -0.04 7.19 6.43 1jdcA1 TYR 36 H -0.13 0.50 -0.01 -0.55 8.29 8.11 1jdcA1 TYR 36 HA -0.14 0.09 0.47 -0.75 4.56 4.23 1jdcA1 TYR 36 HB2 0.01 -0.07 -0.09 -0.04 3.06 2.87 1jdcA1 TYR 36 HB3 -0.02 0.16 -0.21 -0.04 2.98 2.87 1jdcA1 TYR 36 HD2 0.02 -0.05 -0.20 -0.04 7.15 6.88 1jdcA1 TYR 36 HE2 -0.02 0.11 -0.14 -0.04 6.85 6.76 1jdcA1 ASN 37 H 0.02 0.15 -0.35 -0.55 8.53 7.81 1jdcA1 ASN 37 HA -0.02 0.07 0.46 -0.75 4.76 4.52 1jdcA1 ASN 37 HB2 -0.02 0.21 0.12 -0.04 2.88 3.15 1jdcA1 ASN 37 HB3 -0.03 0.01 -0.01 -0.04 2.79 2.72 1jdcA1 ASN 37 HD21 0.02 -0.04 0.07 -0.04 7.03 7.04 1jdcA1 ASN 37 HD22 0.01 0.08 0.10 -0.04 7.74 7.88 1jdcA1 ILE 38 H -0.22 0.36 -0.13 -0.55 8.25 7.71 1jdcA1 ILE 38 HA -0.18 0.05 0.54 -0.75 4.18 3.84 1jdcA1 ILE 38 HB -0.77 0.11 0.20 -0.04 1.89 1.39 1jdcA1 ILE 38 HG12 -0.09 -0.02 0.01 -0.04 1.49 1.36 1jdcA1 ILE 38 HG13 -0.10 0.06 0.04 -0.04 1.21 1.17 1jdcA1 ILE 38 HG23 -0.49 -0.01 -0.09 -0.04 0.93 0.30 1jdcA1 ILE 38 HD13 0.12 -0.02 -0.09 -0.04 0.88 0.84 1jdcA1 LEU 39 H -0.54 0.55 -0.03 -0.55 8.37 7.80 1jdcA1 LEU 39 HA -0.29 0.01 0.32 -0.75 4.35 3.63 1jdcA1 LEU 39 HB2 -0.26 0.04 0.17 -0.04 1.64 1.54 1jdcA1 LEU 39 HB3 -0.17 0.02 -0.02 -0.04 1.64 1.43 1jdcA1 LEU 39 HG -1.35 0.00 0.06 -0.04 1.64 0.31 1jdcA1 LEU 39 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1jdcA1 LEU 39 HD23 -0.26 0.01 -0.02 -0.04 0.89 0.58 1jdcA1 ARG 40 H -0.13 0.42 -0.33 -0.55 8.46 7.87 1jdcA1 ARG 40 HA -0.06 0.06 0.45 -0.75 4.34 4.03 1jdcA1 ARG 40 HB2 -0.04 0.03 0.09 -0.04 1.90 1.94 1jdcA1 ARG 40 HB3 -0.05 0.05 0.11 -0.04 1.80 1.87 1jdcA1 ARG 40 HG2 -0.04 -0.01 -0.17 -0.04 1.67 1.41 1jdcA1 ARG 40 HG3 -0.04 0.05 0.03 -0.04 1.67 1.67 1jdcA1 ARG 40 HD2 -0.02 0.05 -0.16 -0.04 3.22 3.04 1jdcA1 ARG 40 HD3 -0.02 -0.04 -0.15 -0.04 3.22 2.97 1jdcA1 GLN 41 H -0.09 0.41 -0.14 -0.55 8.47 8.10 1jdcA1 GLN 41 HA -0.05 0.04 0.46 -0.75 4.36 4.06 1jdcA1 GLN 41 HB2 -0.08 0.05 0.16 -0.04 2.15 2.24 1jdcA1 GLN 41 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.91 1jdcA1 GLN 41 HG2 -0.05 0.19 0.13 -0.04 2.40 2.63 1jdcA1 GLN 41 HG3 -0.04 -0.06 0.05 -0.04 2.39 2.30 1jdcA1 GLN 41 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1jdcA1 GLN 41 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1jdcA1 GLN 42 H -0.11 0.53 -0.26 -0.55 8.47 8.09 1jdcA1 GLN 42 HA -0.08 0.05 0.57 -0.75 4.36 4.15 1jdcA1 GLN 42 HB2 -0.08 0.08 -0.02 -0.04 2.15 2.10 1jdcA1 GLN 42 HB3 -0.19 -0.10 0.10 -0.04 2.02 1.79 1jdcA1 GLN 42 HG2 -0.13 0.28 0.05 -0.04 2.40 2.56 1jdcA1 GLN 42 HG3 -0.10 -0.08 -0.05 -0.04 2.39 2.11 1jdcA1 GLN 42 HE21 -0.06 -0.00 -0.07 -0.04 6.97 6.79 1jdcA1 GLN 42 HE22 -0.08 0.00 -0.07 -0.04 7.69 7.51 1jdcA1 ALA 43 H -0.05 0.41 -0.49 -0.55 8.40 7.72 1jdcA1 ALA 43 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1jdcA1 ALA 43 HB3 -0.03 0.06 -0.03 -0.04 1.41 1.37 1jdcA1 ALA 44 H -0.02 0.19 -0.14 -0.55 8.40 7.89 1jdcA1 ALA 44 HA 0.00 0.16 0.44 -0.75 4.34 4.19 1jdcA1 ALA 44 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1jdcA1 THR 45 H -0.02 0.13 -0.23 -0.55 8.28 7.61 1jdcA1 THR 45 HA 0.02 0.06 0.49 -0.75 4.39 4.20 1jdcA1 THR 45 HB -0.03 -0.02 0.08 -0.04 4.32 4.30 1jdcA1 THR 45 HG23 -0.13 0.05 0.01 -0.04 1.22 1.12 1jdcA1 ILE 46 H 0.02 0.55 -0.13 -0.55 8.25 8.14 1jdcA1 ILE 46 HA 0.30 -0.06 0.35 -0.75 4.18 4.01 1jdcA1 ILE 46 HB 0.07 0.16 0.07 -0.04 1.89 2.15 1jdcA1 ILE 46 HG12 0.11 -0.10 -0.06 -0.04 1.49 1.40 1jdcA1 ILE 46 HG13 -0.04 0.00 -0.02 -0.04 1.21 1.11 1jdcA1 ILE 46 HG23 0.14 0.00 -0.22 -0.04 0.93 0.81 1jdcA1 ILE 46 HD13 0.12 -0.02 -0.16 -0.04 0.88 0.78 1jdcA1 ALA 47 H 0.07 0.43 -0.19 -0.55 8.40 8.16 1jdcA1 ALA 47 HA 0.08 0.19 0.38 -0.75 4.34 4.24 1jdcA1 ALA 47 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1jdcA1 ALA 48 H 0.03 0.43 -0.15 -0.55 8.40 8.17 1jdcA1 ALA 48 HA -0.01 0.09 0.48 -0.75 4.34 4.15 1jdcA1 ALA 48 HB3 0.01 -0.03 0.11 -0.04 1.41 1.45 1jdcA1 ASP 49 H 0.06 0.48 -0.27 -0.55 8.40 8.13 1jdcA1 ASP 49 HA -0.05 -0.03 0.40 -0.75 4.63 4.20 1jdcA1 ASP 49 HB2 0.22 0.10 0.07 -0.04 2.71 3.06 1jdcA1 ASP 49 HB3 -0.03 -0.12 0.05 -0.04 2.70 2.55 1jdcA1 GLY 50 H -0.06 0.38 -0.59 -0.55 8.43 7.61 1jdcA1 GLY 50 HA2 -0.12 0.10 0.20 -0.51 4.01 3.67 1jdcA1 GLY 50 HA3 -0.27 0.07 0.69 -0.51 4.01 3.99 1jdcA1 PHE 51 H -0.04 0.25 0.01 -0.55 8.34 8.00 1jdcA1 PHE 51 HA 0.00 0.09 0.51 -0.75 4.62 4.46 1jdcA1 PHE 51 HB2 0.04 0.01 -0.07 -0.04 3.15 3.08 1jdcA1 PHE 51 HB3 0.04 0.06 0.04 -0.04 3.06 3.15 1jdcA1 PHE 51 HD2 0.05 0.13 -0.26 -0.04 7.28 7.15 1jdcA1 PHE 51 HE2 -0.02 -0.05 -0.16 -0.04 7.38 7.11 1jdcA1 PHE 51 HZ -0.14 -0.13 -0.15 -0.04 7.32 6.86 1jdcA1 SER 52 H 0.11 0.50 0.47 -0.55 8.46 8.98 1jdcA1 SER 52 HA 0.03 0.33 0.87 -0.75 4.49 4.97 1jdcA1 SER 52 HB2 -0.00 0.05 0.20 -0.04 3.95 4.15 1jdcA1 SER 52 HB3 -0.00 0.12 0.10 -0.04 3.93 4.11 1jdcA1 ALA 53 H 0.10 0.30 0.26 -0.55 8.40 8.51 1jdcA1 ALA 53 HA -0.03 0.28 0.74 -0.75 4.34 4.58 1jdcA1 ALA 53 HB3 -0.13 -0.01 -0.17 -0.04 1.41 1.07 1jdcA1 ILE 54 H -0.02 0.69 0.24 -0.55 8.25 8.61 1jdcA1 ILE 54 HA 0.08 0.17 0.96 -0.75 4.18 4.64 1jdcA1 ILE 54 HB 0.03 0.05 -0.21 -0.04 1.89 1.72 1jdcA1 ILE 54 HG12 0.07 -0.05 -0.35 -0.04 1.49 1.12 1jdcA1 ILE 54 HG13 0.10 0.04 -0.02 -0.04 1.21 1.29 1jdcA1 ILE 54 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.78 1jdcA1 ILE 54 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 1jdcA1 TRP 55 H 0.30 0.63 0.30 -0.55 7.97 8.65 1jdcA1 TRP 55 HA 0.00 0.24 0.66 -0.75 4.62 4.77 1jdcA1 TRP 55 HB2 0.13 0.04 -0.06 -0.04 3.23 3.30 1jdcA1 TRP 55 HB3 0.13 -0.04 0.19 -0.04 3.23 3.47 1jdcA1 TRP 55 HD1 0.16 0.38 -0.23 -0.04 7.22 7.49 1jdcA1 TRP 55 HE1 0.37 -0.06 -0.15 -0.04 10.20 10.32 1jdcA1 TRP 55 HE3 0.22 0.08 -0.12 -0.04 7.59 7.73 1jdcA1 TRP 55 HZ2 0.37 -0.05 -0.11 -0.04 7.44 7.61 1jdcA1 TRP 55 HZ3 -0.03 0.01 -0.11 -0.04 7.13 6.96 1jdcA1 TRP 55 HH2 -0.10 -0.12 -0.08 -0.04 7.19 6.86 1jdcA1 MET 56 H 0.12 0.95 0.37 -0.55 8.47 9.36 1jdcA1 MET 56 HA 0.05 0.06 0.57 -0.75 4.52 4.45 1jdcA1 MET 56 HB2 -0.18 -0.03 -0.01 -0.04 2.15 1.90 1jdcA1 MET 56 HB3 -0.05 0.01 0.02 -0.04 2.03 1.97 1jdcA1 MET 56 HG2 -0.20 0.06 -0.08 -0.04 2.63 2.36 1jdcA1 MET 56 HG3 -0.48 0.02 -0.11 -0.04 2.56 1.95 1jdcA1 MET 56 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.95 1jdcA1 PRO 57 HA -1.05 -0.01 0.37 -0.51 4.44 3.24 1jdcA1 PRO 57 HB2 -1.47 0.14 0.01 -0.04 2.28 0.92 1jdcA1 PRO 57 HB3 -1.99 -0.05 0.06 -0.04 2.02 -0.00 1jdcA1 PRO 57 HG2 -0.78 0.06 -0.08 -0.04 2.03 1.19 1jdcA1 PRO 57 HG3 -1.05 -0.01 0.01 -0.04 2.03 0.94 1jdcA1 PRO 57 HD2 -0.08 0.12 0.14 -0.04 3.68 3.82 1jdcA1 PRO 57 HD3 -0.15 0.19 0.07 -0.04 3.65 3.72 1jdcA1 VAL 58 H -0.60 0.04 0.13 -0.55 8.24 7.26 1jdcA1 VAL 58 HA -0.47 0.40 0.55 -0.75 4.13 3.86 1jdcA1 VAL 58 HB -0.38 -0.13 0.18 -0.04 2.12 1.75 1jdcA1 VAL 58 HG13 -0.46 0.07 0.01 -0.04 0.97 0.55 1jdcA1 VAL 58 HG23 -0.52 -0.02 -0.18 -0.04 0.95 0.19 1jdcA1 PRO 59 HA -0.09 0.06 0.47 -0.51 4.44 4.37 1jdcA1 PRO 59 HB2 -0.42 -0.01 0.03 -0.04 2.28 1.84 1jdcA1 PRO 59 HB3 -0.33 0.06 0.08 -0.04 2.02 1.79 1jdcA1 PRO 59 HG2 -1.00 -0.01 0.05 -0.04 2.03 1.03 1jdcA1 PRO 59 HG3 -0.82 0.05 0.06 -0.04 2.03 1.28 1jdcA1 PRO 59 HD2 -1.09 0.10 0.30 -0.04 3.68 2.96 1jdcA1 PRO 59 HD3 -0.35 0.21 0.29 -0.04 3.65 3.76 1jdcA1 TRP 60 H -0.54 0.07 -0.15 -0.55 7.97 6.80 1jdcA1 TRP 60 HA -0.18 0.14 0.34 -0.75 4.62 4.17 1jdcA1 TRP 60 HB2 -0.36 -0.08 0.06 -0.04 3.23 2.81 1jdcA1 TRP 60 HB3 -0.19 0.29 0.08 -0.04 3.23 3.37 1jdcA1 TRP 60 HD1 -0.29 0.14 -0.13 -0.04 7.22 6.90 1jdcA1 TRP 60 HE1 -0.61 0.05 -0.04 -0.04 10.20 9.56 1jdcA1 TRP 60 HE3 -2.28 0.02 -0.01 -0.04 7.59 5.28 1jdcA1 TRP 60 HZ2 -0.54 0.04 -0.08 -0.04 7.44 6.83 1jdcA1 TRP 60 HZ3 -0.49 0.07 -0.11 -0.04 7.13 6.55 1jdcA1 TRP 60 HH2 -0.24 0.02 -0.13 -0.04 7.19 6.79 1jdcA1 ARG 61 H -0.04 0.57 0.16 -0.55 8.46 8.60 1jdcA1 ARG 61 HA -0.10 -0.03 0.25 -0.75 4.34 3.71 1jdcA1 ARG 61 HB2 -0.82 -0.07 -0.20 -0.04 1.90 0.77 1jdcA1 ARG 61 HB3 -0.22 -0.05 -0.26 -0.04 1.80 1.23 1jdcA1 ARG 61 HG2 -0.17 0.12 -0.23 -0.04 1.67 1.34 1jdcA1 ARG 61 HG3 -0.17 0.89 0.05 -0.04 1.67 2.40 1jdcA1 ARG 61 HD2 -0.40 -0.13 -0.01 -0.04 3.22 2.63 1jdcA1 ARG 61 HD3 -1.14 -0.10 -0.08 -0.04 3.22 1.86 1jdcA1 ASP 62 H -0.16 0.18 0.17 -0.55 8.40 8.04 1jdcA1 ASP 62 HA 0.00 0.08 0.75 -0.75 4.63 4.71 1jdcA1 ASP 62 HB2 0.16 0.19 -0.35 -0.04 2.71 2.66 1jdcA1 ASP 62 HB3 0.06 0.14 -0.03 -0.04 2.70 2.82 1jdcA1 PHE 63 H -0.01 0.23 0.11 -0.55 8.34 8.11 1jdcA1 PHE 63 HA 0.00 0.22 0.82 -0.75 4.62 4.91 1jdcA1 PHE 63 HB2 -0.40 0.01 0.08 -0.04 3.15 2.80 1jdcA1 PHE 63 HB3 0.02 0.07 0.18 -0.04 3.06 3.29 1jdcA1 PHE 63 HD2 0.01 0.11 -0.10 -0.04 7.28 7.26 1jdcA1 PHE 63 HE2 0.07 -0.04 -0.03 -0.04 7.38 7.34 1jdcA1 PHE 63 HZ 0.05 0.20 0.06 -0.04 7.32 7.59 1jdcA1 SER 64 H 0.18 -0.11 -0.12 -0.55 8.46 7.86 1jdcA1 SER 64 HA 0.25 0.17 0.51 -0.75 4.49 4.67 1jdcA1 SER 64 HB2 0.44 0.06 0.12 -0.04 3.95 4.52 1jdcA1 SER 64 HB3 0.41 0.17 0.15 -0.04 3.93 4.61 1jdcA1 SER 65 H 0.26 0.24 0.21 -0.55 8.46 8.62 1jdcA1 SER 65 HA 0.01 0.30 0.83 -0.75 4.49 4.88 1jdcA1 SER 65 HB2 0.08 0.11 -0.37 -0.04 3.95 3.73 1jdcA1 SER 65 HB3 0.10 -0.03 0.01 -0.04 3.93 3.97 1jdcA1 TRP 66 H -0.29 0.51 0.34 -0.55 7.97 7.98 1jdcA1 TRP 66 HA 0.04 0.13 0.58 -0.75 4.62 4.61 1jdcA1 TRP 66 HB2 0.03 0.03 -0.00 -0.04 3.23 3.24 1jdcA1 TRP 66 HB3 0.03 0.08 -0.11 -0.04 3.23 3.19 1jdcA1 TRP 66 HD1 0.09 -0.06 -0.40 -0.04 7.22 6.81 1jdcA1 TRP 66 HE1 0.26 -0.11 -0.27 -0.04 10.20 10.04 1jdcA1 TRP 66 HE3 0.04 0.04 -0.59 -0.04 7.59 7.04 1jdcA1 TRP 66 HZ2 0.32 -0.01 -0.20 -0.04 7.44 7.51 1jdcA1 TRP 66 HZ3 0.06 0.07 -0.29 -0.04 7.13 6.93 1jdcA1 TRP 66 HH2 0.12 0.07 -0.23 -0.04 7.19 7.11 1jdcA1 SER 67 H 0.36 0.32 0.13 -0.55 8.46 8.72 1jdcA1 SER 67 HA 0.08 0.29 0.82 -0.75 4.49 4.93 1jdcA1 SER 67 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 1jdcA1 SER 67 HB3 0.07 -0.07 0.00 -0.04 3.93 3.89 1jdcA1 ASP 68 H 0.36 0.67 0.02 -0.55 8.40 8.91 1jdcA1 ASP 68 HA 0.15 0.07 0.68 -0.75 4.63 4.78 1jdcA1 ASP 68 HB2 0.13 0.04 -0.06 -0.04 2.71 2.78 1jdcA1 ASP 68 HB3 0.32 -0.03 0.00 -0.04 2.70 2.95 1jdcA1 GLY 69 H 0.09 0.18 0.07 -0.55 8.43 8.22 1jdcA1 GLY 69 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 1jdcA1 GLY 69 HA3 0.08 0.04 0.52 -0.51 4.01 4.14 1jdcA1 SER 70 H 0.09 0.17 0.24 -0.55 8.46 8.40 1jdcA1 SER 70 HA 0.05 0.18 0.68 -0.75 4.49 4.65 1jdcA1 SER 70 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 1jdcA1 SER 70 HB3 0.05 0.00 0.04 -0.04 3.93 3.98 1jdcA1 LYS 71 H 0.14 0.38 -0.16 -0.55 8.42 8.23 1jdcA1 LYS 71 HA 0.06 0.15 0.85 -0.75 4.32 4.63 1jdcA1 LYS 71 HB2 0.33 0.15 0.10 -0.04 1.87 2.41 1jdcA1 LYS 71 HB3 0.28 0.01 0.00 -0.04 1.79 2.05 1jdcA1 LYS 71 HG2 0.15 0.05 -0.01 -0.04 1.46 1.62 1jdcA1 LYS 71 HG3 0.13 -0.11 -0.20 -0.04 1.46 1.24 1jdcA1 LYS 71 HD2 0.14 -0.05 0.01 -0.04 1.69 1.74 1jdcA1 LYS 71 HD3 0.24 -0.02 -0.01 -0.04 1.68 1.85 1jdcA1 LYS 71 HE2 0.11 0.05 -0.01 -0.04 2.99 3.11 1jdcA1 LYS 71 HE3 0.11 0.01 -0.01 -0.04 2.99 3.06 1jdcA1 SER 72 H -0.15 0.29 0.21 -0.55 8.46 8.26 1jdcA1 SER 72 HA -0.80 0.22 0.70 -0.75 4.49 3.86 1jdcA1 SER 72 HB2 -0.31 0.14 0.25 -0.04 3.95 3.98 1jdcA1 SER 72 HB3 -0.16 0.01 -0.13 -0.04 3.93 3.61 1jdcA1 GLY 73 H -1.31 0.51 0.32 -0.55 8.43 7.40 1jdcA1 GLY 73 HA2 -0.32 0.12 0.40 -0.51 4.01 3.70 1jdcA1 GLY 73 HA3 -0.40 -0.01 0.33 -0.51 4.01 3.42 1jdcA1 GLY 74 H 0.01 0.11 0.08 -0.55 8.43 8.09 1jdcA1 GLY 74 HA2 0.27 -0.16 0.18 -0.51 4.01 3.79 1jdcA1 GLY 74 HA3 0.06 0.45 0.53 -0.51 4.01 4.54 1jdcA1 GLY 75 H 0.15 -0.01 0.02 -0.55 8.43 8.05 1jdcA1 GLY 75 HA2 0.08 0.12 0.26 -0.51 4.01 3.95 1jdcA1 GLY 75 HA3 -0.02 0.23 0.53 -0.51 4.01 4.25 1jdcA1 GLU 76 H -0.01 -0.02 -0.25 -0.55 8.60 7.77 1jdcA1 GLU 76 HA -0.28 0.20 0.41 -0.75 4.29 3.87 1jdcA1 GLU 76 HB2 -0.08 -0.12 -0.02 -0.04 2.09 1.83 1jdcA1 GLU 76 HB3 -0.31 0.06 0.14 -0.04 1.99 1.83 1jdcA1 GLU 76 HG2 -2.68 0.07 0.06 -0.04 2.34 -0.26 1jdcA1 GLU 76 HG3 -0.83 0.11 0.03 -0.04 2.34 1.60 1jdcA1 GLY 77 H 0.08 -0.11 -0.33 -0.55 8.43 7.53 1jdcA1 GLY 77 HA2 0.03 0.21 0.20 -0.51 4.01 3.95 1jdcA1 GLY 77 HA3 -0.23 0.28 0.83 -0.51 4.01 4.38 1jdcA1 TYR 78 H 0.22 0.06 -0.19 -0.55 8.29 7.83 1jdcA1 TYR 78 HA 0.39 0.22 0.49 -0.75 4.56 4.90 1jdcA1 TYR 78 HB2 0.39 -0.04 -0.03 -0.04 3.06 3.34 1jdcA1 TYR 78 HB3 0.32 0.05 0.04 -0.04 2.98 3.35 1jdcA1 TYR 78 HD2 0.41 -0.02 -0.12 -0.04 7.15 7.38 1jdcA1 TYR 78 HE2 0.42 0.03 -0.11 -0.04 6.85 7.15 1jdcA1 PHE 79 H 0.40 -0.10 -0.47 -0.55 8.34 7.62 1jdcA1 PHE 79 HA 0.11 0.32 0.74 -0.75 4.62 5.04 1jdcA1 PHE 79 HB2 0.20 -0.05 -0.17 -0.04 3.15 3.09 1jdcA1 PHE 79 HB3 0.16 -0.12 0.12 -0.04 3.06 3.18 1jdcA1 PHE 79 HD2 0.06 0.06 0.01 -0.04 7.28 7.37 1jdcA1 PHE 79 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1jdcA1 PHE 79 HZ 0.05 -0.00 0.01 -0.04 7.32 7.34 1jdcA1 TRP 80 H 0.35 0.29 -0.25 -0.55 7.97 7.82 1jdcA1 TRP 80 HA -0.09 0.08 0.40 -0.75 4.62 4.26 1jdcA1 TRP 80 HB2 0.07 0.09 -0.10 -0.04 3.23 3.25 1jdcA1 TRP 80 HB3 0.12 0.16 -0.04 -0.04 3.23 3.44 1jdcA1 TRP 80 HD1 0.23 0.02 -0.03 -0.04 7.22 7.40 1jdcA1 TRP 80 HE1 0.25 0.35 0.18 -0.04 10.20 10.94 1jdcA1 TRP 80 HE3 -0.26 -0.06 -0.35 -0.04 7.59 6.88 1jdcA1 TRP 80 HZ2 0.34 0.12 -0.07 -0.04 7.44 7.79 1jdcA1 TRP 80 HZ3 -0.85 -0.08 -0.32 -0.04 7.13 5.85 1jdcA1 TRP 80 HH2 -0.45 0.00 -0.17 -0.04 7.19 6.54 1jdcA1 HIS 81 H -0.31 0.47 0.34 -0.55 8.41 8.36 1jdcA1 HIS 81 HA -0.39 0.19 1.02 -0.75 4.63 4.69 1jdcA1 HIS 81 HB2 -0.12 0.08 0.10 -0.04 3.26 3.28 1jdcA1 HIS 81 HB3 -0.31 -0.02 0.05 -0.04 3.20 2.88 1jdcA1 HIS 81 HD2 -0.09 -0.05 -0.09 -0.04 6.97 6.70 1jdcA1 HIS 81 HE1 -1.58 -0.05 -0.15 -0.04 7.75 5.92 1jdcA1 ASP 82 H -0.03 0.32 0.23 -0.55 8.40 8.38 1jdcA1 ASP 82 HA -0.21 0.16 0.37 -0.75 4.63 4.19 1jdcA1 ASP 82 HB2 -0.25 -0.03 0.22 -0.04 2.71 2.61 1jdcA1 ASP 82 HB3 -0.11 0.23 0.24 -0.04 2.70 3.02 1jdcA1 PHE 83 H -0.47 0.18 0.12 -0.55 8.34 7.61 1jdcA1 PHE 83 HA -0.70 0.16 0.63 -0.75 4.62 3.96 1jdcA1 PHE 83 HB2 -0.36 0.01 0.05 -0.04 3.15 2.81 1jdcA1 PHE 83 HB3 -0.44 0.05 0.10 -0.04 3.06 2.73 1jdcA1 PHE 83 HD2 -1.53 0.02 -0.11 -0.04 7.28 5.62 1jdcA1 PHE 83 HE2 -1.84 0.06 -0.12 -0.04 7.38 5.44 1jdcA1 PHE 83 HZ -1.36 0.02 -0.17 -0.04 7.32 5.78 1jdcA1 ASN 84 H -0.10 -0.03 -0.20 -0.55 8.53 7.65 1jdcA1 ASN 84 HA -0.01 0.06 0.43 -0.75 4.76 4.48 1jdcA1 ASN 84 HB2 -0.04 0.02 0.11 -0.04 2.88 2.92 1jdcA1 ASN 84 HB3 -0.08 0.01 0.05 -0.04 2.79 2.73 1jdcA1 ASN 84 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 1jdcA1 ASN 84 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1jdcA1 LYS 85 H 0.00 0.11 0.22 -0.55 8.42 8.19 1jdcA1 LYS 85 HA 0.01 0.40 0.49 -0.75 4.32 4.47 1jdcA1 LYS 85 HB2 0.01 -0.12 0.14 -0.04 1.87 1.86 1jdcA1 LYS 85 HB3 0.01 -0.01 0.14 -0.04 1.79 1.90 1jdcA1 LYS 85 HG2 -0.30 -0.02 0.06 -0.04 1.46 1.16 1jdcA1 LYS 85 HG3 -0.36 0.03 0.05 -0.04 1.46 1.14 1jdcA1 LYS 85 HD2 -0.15 0.03 -0.17 -0.04 1.69 1.36 1jdcA1 LYS 85 HD3 -0.10 0.11 0.06 -0.04 1.68 1.71 1jdcA1 LYS 85 HE2 -1.24 -0.01 -0.03 -0.04 2.99 1.67 1jdcA1 LYS 85 HE3 -0.62 -0.02 -0.04 -0.04 2.99 2.26 1jdcA1 ASN 86 H 0.04 0.05 -0.34 -0.55 8.53 7.72 1jdcA1 ASN 86 HA 0.11 0.15 0.83 -0.75 4.76 5.09 1jdcA1 ASN 86 HB2 0.09 0.02 0.18 -0.04 2.88 3.13 1jdcA1 ASN 86 HB3 0.12 0.09 0.12 -0.04 2.79 3.07 1jdcA1 ASN 86 HD21 0.06 0.02 0.07 -0.04 7.03 7.14 1jdcA1 ASN 86 HD22 0.06 0.04 0.07 -0.04 7.74 7.87 1jdcA1 GLY 87 H 0.11 0.48 0.05 -0.55 8.43 8.52 1jdcA1 GLY 87 HA2 0.19 0.20 0.85 -0.51 4.01 4.75 1jdcA1 GLY 87 HA3 0.04 -0.05 0.30 -0.51 4.01 3.80 1jdcA1 ARG 88 H 0.02 0.17 0.20 -0.55 8.46 8.30 1jdcA1 ARG 88 HA -0.06 0.14 0.45 -0.75 4.34 4.11 1jdcA1 ARG 88 HB2 -0.39 0.12 0.21 -0.04 1.90 1.80 1jdcA1 ARG 88 HB3 -0.32 -0.01 0.20 -0.04 1.80 1.63 1jdcA1 ARG 88 HG2 0.13 -0.00 0.24 -0.04 1.67 2.00 1jdcA1 ARG 88 HG3 -0.08 0.02 0.22 -0.04 1.67 1.79 1jdcA1 ARG 88 HD2 -0.08 0.03 0.08 -0.04 3.22 3.21 1jdcA1 ARG 88 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 1jdcA1 TYR 89 H -0.08 0.13 -0.14 -0.55 8.29 7.66 1jdcA1 TYR 89 HA -0.28 0.07 0.73 -0.75 4.56 4.34 1jdcA1 TYR 89 HB2 -0.58 0.13 0.00 -0.04 3.06 2.57 1jdcA1 TYR 89 HB3 -0.88 -0.06 0.04 -0.04 2.98 2.05 1jdcA1 TYR 89 HD2 -0.29 -0.00 -0.01 -0.04 7.15 6.81 1jdcA1 TYR 89 HE2 -0.50 0.00 -0.06 -0.04 6.85 6.25 1jdcA1 GLY 90 H -0.07 0.31 -0.13 -0.55 8.43 8.00 1jdcA1 GLY 90 HA2 0.00 0.19 0.27 -0.51 4.01 3.97 1jdcA1 GLY 90 HA3 -0.01 0.05 0.55 -0.51 4.01 4.09 1jdcA1 SER 91 H 0.14 0.11 0.15 -0.55 8.46 8.32 1jdcA1 SER 91 HA 0.13 0.17 0.65 -0.75 4.49 4.68 1jdcA1 SER 91 HB2 0.08 -0.03 0.18 -0.04 3.95 4.14 1jdcA1 SER 91 HB3 0.08 0.14 0.13 -0.04 3.93 4.24 1jdcA1 ASP 92 H 0.10 0.15 0.11 -0.55 8.40 8.20 1jdcA1 ASP 92 HA 0.11 0.19 0.47 -0.75 4.63 4.64 1jdcA1 ASP 92 HB2 0.08 -0.08 0.08 -0.04 2.71 2.76 1jdcA1 ASP 92 HB3 0.08 -0.02 0.14 -0.04 2.70 2.87 1jdcA1 ALA 93 H 0.07 0.08 -0.06 -0.55 8.40 7.95 1jdcA1 ALA 93 HA 0.04 0.15 0.38 -0.75 4.34 4.16 1jdcA1 ALA 93 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1jdcA1 GLN 94 H 0.09 -0.01 -0.42 -0.55 8.47 7.58 1jdcA1 GLN 94 HA 0.05 0.12 0.46 -0.75 4.36 4.24 1jdcA1 GLN 94 HB2 0.22 -0.03 0.08 -0.04 2.15 2.38 1jdcA1 GLN 94 HB3 0.19 -0.01 -0.09 -0.04 2.02 2.08 1jdcA1 GLN 94 HG2 0.06 0.09 0.01 -0.04 2.40 2.52 1jdcA1 GLN 94 HG3 0.07 -0.04 0.00 -0.04 2.39 2.37 1jdcA1 GLN 94 HE21 0.04 0.11 0.07 -0.04 6.97 7.15 1jdcA1 GLN 94 HE22 0.04 0.04 0.03 -0.04 7.69 7.75 1jdcA1 LEU 95 H 0.04 0.54 -0.14 -0.55 8.37 8.26 1jdcA1 LEU 95 HA -0.72 0.01 0.46 -0.75 4.35 3.35 1jdcA1 LEU 95 HB2 -0.20 0.10 0.12 -0.04 1.64 1.62 1jdcA1 LEU 95 HB3 -0.02 0.09 0.10 -0.04 1.64 1.77 1jdcA1 LEU 95 HG -0.69 -0.02 0.00 -0.04 1.64 0.89 1jdcA1 LEU 95 HD13 -0.22 0.01 -0.01 -0.04 0.93 0.67 1jdcA1 LEU 95 HD23 -0.36 -0.01 0.02 -0.04 0.89 0.50 1jdcA1 ARG 96 H 0.02 0.41 -0.12 -0.55 8.46 8.21 1jdcA1 ARG 96 HA -0.00 0.11 0.43 -0.75 4.34 4.13 1jdcA1 ARG 96 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 1jdcA1 ARG 96 HB3 -0.07 0.02 0.03 -0.04 1.80 1.74 1jdcA1 ARG 96 HG2 -0.33 0.18 0.08 -0.04 1.67 1.56 1jdcA1 ARG 96 HG3 0.06 -0.01 0.05 -0.04 1.67 1.73 1jdcA1 ARG 96 HD2 -0.03 -0.10 -0.02 -0.04 3.22 3.03 1jdcA1 ARG 96 HD3 -0.13 0.04 0.02 -0.04 3.22 3.12 1jdcA1 GLN 97 H -0.02 0.27 -0.29 -0.55 8.47 7.89 1jdcA1 GLN 97 HA -0.03 0.09 0.44 -0.75 4.36 4.11 1jdcA1 GLN 97 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 1jdcA1 GLN 97 HB3 -0.02 -0.01 -0.03 -0.04 2.02 1.92 1jdcA1 GLN 97 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 1jdcA1 GLN 97 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 1jdcA1 GLN 97 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 1jdcA1 GLN 97 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 1jdcA1 ALA 98 H -0.06 0.42 -0.19 -0.55 8.40 8.03 1jdcA1 ALA 98 HA -0.05 0.02 0.52 -0.75 4.34 4.08 1jdcA1 ALA 98 HB3 -0.10 0.03 0.15 -0.04 1.41 1.45 1jdcA1 ALA 99 H -0.06 0.68 -0.04 -0.55 8.40 8.43 1jdcA1 ALA 99 HA -0.05 -0.00 0.30 -0.75 4.34 3.83 1jdcA1 ALA 99 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1jdcA1 SER 100 H -0.03 0.39 -0.36 -0.55 8.46 7.91 1jdcA1 SER 100 HA -0.03 0.05 0.46 -0.75 4.49 4.22 1jdcA1 SER 100 HB2 -0.04 0.06 0.11 -0.04 3.95 4.04 1jdcA1 SER 100 HB3 -0.03 0.03 0.18 -0.04 3.93 4.06 1jdcA1 ALA 101 H -0.03 0.54 -0.14 -0.55 8.40 8.22 1jdcA1 ALA 101 HA -0.02 0.00 0.50 -0.75 4.34 4.07 1jdcA1 ALA 101 HB3 -0.03 -0.00 0.18 -0.04 1.41 1.51 1jdcA1 LEU 102 H -0.04 0.65 -0.13 -0.55 8.37 8.31 1jdcA1 LEU 102 HA -0.02 -0.02 0.37 -0.75 4.35 3.93 1jdcA1 LEU 102 HB2 -0.05 0.09 0.12 -0.04 1.64 1.77 1jdcA1 LEU 102 HB3 -0.04 0.18 -0.11 -0.04 1.64 1.63 1jdcA1 LEU 102 HG -0.04 -0.03 -0.13 -0.04 1.64 1.40 1jdcA1 LEU 102 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1jdcA1 LEU 102 HD23 -0.06 -0.01 -0.18 -0.04 0.89 0.60 1jdcA1 GLY 103 H -0.03 0.69 -0.03 -0.55 8.43 8.51 1jdcA1 GLY 103 HA2 -0.03 0.14 0.37 -0.51 4.01 3.98 1jdcA1 GLY 103 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 1jdcA1 GLY 104 H -0.02 0.58 -0.28 -0.55 8.43 8.16 1jdcA1 GLY 104 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1jdcA1 GLY 104 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 1jdcA1 ALA 105 H -0.01 0.39 -0.42 -0.55 8.40 7.81 1jdcA1 ALA 105 HA -0.00 0.02 0.55 -0.75 4.34 4.16 1jdcA1 ALA 105 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 1jdcA1 GLY 106 H -0.01 0.28 -0.41 -0.55 8.43 7.75 1jdcA1 GLY 106 HA2 -0.00 0.05 0.24 -0.51 4.01 3.79 1jdcA1 GLY 106 HA3 0.00 0.08 0.65 -0.51 4.01 4.24 1jdcA1 VAL 107 H -0.00 0.49 0.04 -0.55 8.24 8.21 1jdcA1 VAL 107 HA 0.01 0.26 0.60 -0.75 4.13 4.25 1jdcA1 VAL 107 HB 0.01 -0.06 -0.06 -0.04 2.12 1.96 1jdcA1 VAL 107 HG13 0.03 -0.03 -0.43 -0.04 0.97 0.50 1jdcA1 VAL 107 HG23 0.06 0.05 -0.31 -0.04 0.95 0.71 1jdcA1 LYS 108 H -0.04 0.69 0.28 -0.55 8.42 8.79 1jdcA1 LYS 108 HA -0.08 0.10 0.51 -0.75 4.32 4.09 1jdcA1 LYS 108 HB2 -0.13 -0.02 0.19 -0.04 1.87 1.87 1jdcA1 LYS 108 HB3 -0.15 -0.07 -0.01 -0.04 1.79 1.51 1jdcA1 LYS 108 HG2 -0.10 -0.01 0.07 -0.04 1.46 1.38 1jdcA1 LYS 108 HG3 -0.07 0.13 0.08 -0.04 1.46 1.57 1jdcA1 LYS 108 HD2 -0.32 -0.05 0.04 -0.04 1.69 1.31 1jdcA1 LYS 108 HD3 -0.22 0.01 0.04 -0.04 1.68 1.47 1jdcA1 LYS 108 HE2 -0.15 -0.08 -0.02 -0.04 2.99 2.70 1jdcA1 LYS 108 HE3 -0.19 -0.00 -0.00 -0.04 2.99 2.75 1jdcA1 VAL 109 H -0.13 0.30 0.24 -0.55 8.24 8.10 1jdcA1 VAL 109 HA -0.17 0.17 0.92 -0.75 4.13 4.30 1jdcA1 VAL 109 HB -0.24 -0.05 0.04 -0.04 2.12 1.82 1jdcA1 VAL 109 HG13 -0.10 0.05 0.01 -0.04 0.97 0.90 1jdcA1 VAL 109 HG23 -0.52 -0.01 -0.13 -0.04 0.95 0.25 1jdcA1 LEU 110 H -0.17 0.84 0.33 -0.55 8.37 8.82 1jdcA1 LEU 110 HA -0.29 0.27 0.68 -0.75 4.35 4.25 1jdcA1 LEU 110 HB2 0.03 -0.13 -0.06 -0.04 1.64 1.44 1jdcA1 LEU 110 HB3 -0.06 -0.03 -0.39 -0.04 1.64 1.11 1jdcA1 LEU 110 HG -0.09 0.04 -0.36 -0.04 1.64 1.19 1jdcA1 LEU 110 HD13 -0.05 -0.01 -0.35 -0.04 0.93 0.48 1jdcA1 LEU 110 HD23 -0.11 0.02 -0.47 -0.04 0.89 0.28 1jdcA1 TYR 111 H -0.18 0.42 0.22 -0.55 8.29 8.21 1jdcA1 TYR 111 HA -0.05 0.14 0.67 -0.75 4.56 4.57 1jdcA1 TYR 111 HB2 0.03 0.00 0.06 -0.04 3.06 3.11 1jdcA1 TYR 111 HB3 -0.24 0.05 -0.09 -0.04 2.98 2.66 1jdcA1 TYR 111 HD2 -0.14 0.07 -0.01 -0.04 7.15 7.03 1jdcA1 TYR 111 HE2 -0.10 0.05 -0.12 -0.04 6.85 6.64 1jdcA1 ASP 112 H 0.06 0.36 0.01 -0.55 8.40 8.28 1jdcA1 ASP 112 HA 0.02 0.13 0.59 -0.75 4.63 4.61 1jdcA1 ASP 112 HB2 0.46 0.29 0.06 -0.04 2.71 3.48 1jdcA1 ASP 112 HB3 -0.05 -0.14 -0.04 -0.04 2.70 2.43 1jdcA1 VAL 113 H -0.24 0.63 0.35 -0.55 8.24 8.43 1jdcA1 VAL 113 HA -0.95 0.11 0.82 -0.75 4.13 3.35 1jdcA1 VAL 113 HB -0.28 -0.03 -0.03 -0.04 2.12 1.74 1jdcA1 VAL 113 HG13 -0.58 0.03 -0.24 -0.04 0.97 0.14 1jdcA1 VAL 113 HG23 -0.97 0.02 -0.04 -0.04 0.95 -0.08 1jdcA1 VAL 114 H -0.23 0.21 0.03 -0.55 8.24 7.70 1jdcA1 VAL 114 HA 0.19 0.12 0.81 -0.75 4.13 4.49 1jdcA1 VAL 114 HB 0.57 0.07 0.18 -0.04 2.12 2.89 1jdcA1 VAL 114 HG13 0.22 0.02 -0.02 -0.04 0.97 1.16 1jdcA1 VAL 114 HG23 0.18 -0.01 -0.22 -0.04 0.95 0.86 1jdcA1 PRO 115 HA -0.71 0.16 0.48 -0.51 4.44 3.86 1jdcA1 PRO 115 HB2 -0.65 0.04 -0.12 -0.04 2.28 1.51 1jdcA1 PRO 115 HB3 -1.51 0.04 -0.00 -0.04 2.02 0.51 1jdcA1 PRO 115 HG2 -0.12 0.07 -0.06 -0.04 2.03 1.88 1jdcA1 PRO 115 HG3 -0.34 0.03 -0.12 -0.04 2.03 1.56 1jdcA1 PRO 115 HD2 0.21 0.20 0.15 -0.04 3.68 4.19 1jdcA1 PRO 115 HD3 0.06 0.27 -0.22 -0.04 3.65 3.73 1jdcA1 ASN 116 H 0.12 0.07 -0.23 -0.55 8.53 7.94 1jdcA1 ASN 116 HA 0.28 0.12 0.38 -0.75 4.76 4.79 1jdcA1 ASN 116 HB2 0.74 0.10 0.02 -0.04 2.88 3.70 1jdcA1 ASN 116 HB3 0.21 -0.07 0.01 -0.04 2.79 2.90 1jdcA1 ASN 116 HD21 0.53 -0.14 -0.07 -0.04 7.03 7.31 1jdcA1 ASN 116 HD22 0.99 -0.03 -0.22 -0.04 7.74 8.44 1jdcA1 HIS 117 H -0.23 0.24 -0.09 -0.55 8.41 7.79 1jdcA1 HIS 117 HA 0.22 0.22 0.79 -0.75 4.63 5.11 1jdcA1 HIS 117 HB2 0.23 0.02 -0.04 -0.04 3.26 3.43 1jdcA1 HIS 117 HB3 0.24 -0.10 -0.29 -0.04 3.20 3.01 1jdcA1 HIS 117 HD2 0.13 0.04 -0.20 -0.04 6.97 6.90 1jdcA1 HIS 117 HE1 -0.62 -0.04 -0.07 -0.04 7.75 6.98 1jdcA1 MET 118 H 0.07 0.53 0.30 -0.55 8.47 8.83 1jdcA1 MET 118 HA -1.27 0.10 0.50 -0.75 4.52 3.08 1jdcA1 MET 118 HB2 -1.61 0.07 -0.04 -0.04 2.15 0.53 1jdcA1 MET 118 HB3 -1.16 0.08 -0.28 -0.04 2.03 0.62 1jdcA1 MET 118 HG2 0.03 -0.02 -0.13 -0.04 2.63 2.47 1jdcA1 MET 118 HG3 -0.11 -0.05 -0.44 -0.04 2.56 1.91 1jdcA1 MET 118 HE3 -0.39 0.01 -0.16 -0.04 2.10 1.52 1jdcA1 ASN 119 H -0.91 0.91 0.06 -0.55 8.53 8.04 1jdcA1 ASN 119 HA -1.08 -0.03 0.55 -0.75 4.76 3.44 1jdcA1 ASN 119 HB2 -0.85 0.17 -0.00 -0.04 2.88 2.16 1jdcA1 ASN 119 HB3 -0.32 0.01 0.04 -0.04 2.79 2.48 1jdcA1 ASN 119 HD21 0.27 0.03 -0.03 -0.04 7.03 7.26 1jdcA1 ASN 119 HD22 -0.02 -0.04 -0.00 -0.04 7.74 7.64 1jdcA1 ARG 120 H -0.19 0.39 0.29 -0.55 8.46 8.40 1jdcA1 ARG 120 HA -0.04 0.11 0.35 -0.75 4.34 4.01 1jdcA1 ARG 120 HB2 -0.29 0.07 0.18 -0.04 1.90 1.81 1jdcA1 ARG 120 HB3 -0.21 -0.09 0.11 -0.04 1.80 1.56 1jdcA1 ARG 120 HG2 -0.43 0.00 -0.17 -0.04 1.67 1.03 1jdcA1 ARG 120 HG3 -0.94 0.02 0.05 -0.04 1.67 0.76 1jdcA1 ARG 120 HD2 -1.53 0.03 0.08 -0.04 3.22 1.76 1jdcA1 ARG 120 HD3 -0.57 -0.00 0.03 -0.04 3.22 2.63 1jdcA1 GLY 121 H -0.02 -0.04 -0.19 -0.55 8.43 7.63 1jdcA1 GLY 121 HA2 -0.06 0.16 0.44 -0.51 4.01 4.04 1jdcA1 GLY 121 HA3 -0.00 -0.05 0.24 -0.51 4.01 3.69 1jdcA1 TYR 122 H 0.07 0.30 -0.42 -0.55 8.29 7.69 1jdcA1 TYR 122 HA -0.06 0.06 0.47 -0.75 4.56 4.27 1jdcA1 TYR 122 HB2 -0.12 -0.09 0.06 -0.04 3.06 2.87 1jdcA1 TYR 122 HB3 -0.13 0.09 0.02 -0.04 2.98 2.92 1jdcA1 TYR 122 HD2 -0.17 0.00 -0.26 -0.04 7.15 6.68 1jdcA1 TYR 122 HE2 -0.07 0.16 -0.00 -0.04 6.85 6.89 1jdcA1 PRO 123 HA -0.13 0.16 0.50 -0.51 4.44 4.46 1jdcA1 PRO 123 HB2 -0.22 -0.00 -0.01 -0.04 2.28 2.01 1jdcA1 PRO 123 HB3 -0.15 0.03 0.09 -0.04 2.02 1.96 1jdcA1 PRO 123 HG2 -0.34 -0.00 0.10 -0.04 2.03 1.75 1jdcA1 PRO 123 HG3 -0.21 0.08 0.11 -0.04 2.03 1.97 1jdcA1 PRO 123 HD2 -1.35 0.01 0.20 -0.04 3.68 2.49 1jdcA1 PRO 123 HD3 -0.38 0.19 0.29 -0.04 3.65 3.72 1jdcA1 ASP 124 H -0.54 0.08 -0.06 -0.55 8.40 7.33 1jdcA1 ASP 124 HA 0.00 0.24 0.78 -0.75 4.63 4.90 1jdcA1 ASP 124 HB2 0.17 -0.04 0.19 -0.04 2.71 2.98 1jdcA1 ASP 124 HB3 0.09 0.01 0.07 -0.04 2.70 2.83 1jdcA1 LYS 125 H 0.06 0.43 -0.03 -0.55 8.42 8.33 1jdcA1 LYS 125 HA 0.22 0.10 0.86 -0.75 4.32 4.75 1jdcA1 LYS 125 HB2 0.11 0.00 0.04 -0.04 1.87 1.98 1jdcA1 LYS 125 HB3 0.32 -0.08 -0.22 -0.04 1.79 1.77 1jdcA1 LYS 125 HG2 0.08 0.09 -0.17 -0.04 1.46 1.43 1jdcA1 LYS 125 HG3 0.02 0.01 -0.16 -0.04 1.46 1.29 1jdcA1 LYS 125 HD2 -0.01 0.14 0.14 -0.04 1.69 1.93 1jdcA1 LYS 125 HD3 0.10 -0.13 0.04 -0.04 1.68 1.65 1jdcA1 LYS 125 HE2 0.01 0.07 0.15 -0.04 2.99 3.17 1jdcA1 LYS 125 HE3 -0.00 -0.06 0.10 -0.04 2.99 2.99 1jdcA1 GLU 126 H -0.00 0.06 0.12 -0.55 8.60 8.23 1jdcA1 GLU 126 HA -0.03 0.23 0.66 -0.75 4.29 4.40 1jdcA1 GLU 126 HB2 -0.10 -0.12 0.08 -0.04 2.09 1.91 1jdcA1 GLU 126 HB3 -0.06 0.05 0.14 -0.04 1.99 2.08 1jdcA1 GLU 126 HG2 -0.00 0.09 -0.04 -0.04 2.34 2.35 1jdcA1 GLU 126 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1jdcA1 ILE 127 H -0.10 0.18 -0.07 -0.55 8.25 7.72 1jdcA1 ILE 127 HA -0.18 0.16 0.85 -0.75 4.18 4.26 1jdcA1 ILE 127 HB -0.24 0.10 0.16 -0.04 1.89 1.86 1jdcA1 ILE 127 HG12 -0.41 0.09 -0.04 -0.04 1.49 1.09 1jdcA1 ILE 127 HG13 -0.37 -0.13 -0.23 -0.04 1.21 0.44 1jdcA1 ILE 127 HG23 -0.29 -0.00 -0.20 -0.04 0.93 0.39 1jdcA1 ILE 127 HD13 -1.05 -0.01 -0.05 -0.04 0.88 -0.27 1jdcA1 ASN 128 H -0.12 0.22 -0.02 -0.55 8.53 8.06 1jdcA1 ASN 128 HA 0.00 0.19 0.83 -0.75 4.76 5.02 1jdcA1 ASN 128 HB2 -0.03 -0.03 0.02 -0.04 2.88 2.80 1jdcA1 ASN 128 HB3 0.00 0.00 -0.03 -0.04 2.79 2.72 1jdcA1 ASN 128 HD21 -0.00 0.09 -0.11 -0.04 7.03 6.97 1jdcA1 ASN 128 HD22 -0.02 -0.07 -0.27 -0.04 7.74 7.34 1jdcA1 LEU 129 H 0.10 0.24 -0.02 -0.55 8.37 8.14 1jdcA1 LEU 129 HA -0.22 0.15 0.77 -0.75 4.35 4.29 1jdcA1 LEU 129 HB2 0.15 -0.01 0.08 -0.04 1.64 1.82 1jdcA1 LEU 129 HB3 -0.47 -0.00 0.00 -0.04 1.64 1.13 1jdcA1 LEU 129 HG -0.33 -0.05 -0.18 -0.04 1.64 1.04 1jdcA1 LEU 129 HD13 -0.78 -0.00 -0.08 -0.04 0.93 0.03 1jdcA1 LEU 129 HD23 -0.97 0.02 -0.11 -0.04 0.89 -0.21 1jdcA1 PRO 130 HA 0.17 0.06 0.48 -0.51 4.44 4.64 1jdcA1 PRO 130 HB2 0.15 0.13 0.03 -0.04 2.28 2.56 1jdcA1 PRO 130 HB3 0.11 0.03 0.08 -0.04 2.02 2.20 1jdcA1 PRO 130 HG2 0.35 -0.01 0.01 -0.04 2.03 2.33 1jdcA1 PRO 130 HG3 0.17 0.05 0.06 -0.04 2.03 2.27 1jdcA1 PRO 130 HD2 0.19 0.01 0.26 -0.04 3.68 4.10 1jdcA1 PRO 130 HD3 0.07 0.39 0.19 -0.04 3.65 4.26 1jdcA1 ALA 131 H 0.12 0.12 0.15 -0.55 8.40 8.24 1jdcA1 ALA 131 HA 0.32 0.02 0.52 -0.75 4.34 4.45 1jdcA1 ALA 131 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1jdcA1 GLY 132 H 0.13 0.13 0.17 -0.55 8.43 8.32 1jdcA1 GLY 132 HA2 0.05 0.08 0.39 -0.51 4.01 4.02 1jdcA1 GLY 132 HA3 0.04 0.14 0.39 -0.51 4.01 4.07 1jdcA1 GLN 133 H 0.01 0.08 -0.34 -0.55 8.47 7.67 1jdcA1 GLN 133 HA -0.13 0.27 0.85 -0.75 4.36 4.59 1jdcA1 GLN 133 HB2 -0.48 0.04 -0.04 -0.04 2.15 1.64 1jdcA1 GLN 133 HB3 -0.67 -0.01 0.11 -0.04 2.02 1.41 1jdcA1 GLN 133 HG2 -0.06 0.02 -0.01 -0.04 2.40 2.31 1jdcA1 GLN 133 HG3 -0.00 0.06 -0.25 -0.04 2.39 2.15 1jdcA1 GLN 133 HE21 0.15 0.00 0.01 -0.04 6.97 7.09 1jdcA1 GLN 133 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 1jdcA1 GLY 134 H -0.04 -0.03 -0.06 -0.55 8.43 7.75 1jdcA1 GLY 134 HA2 0.04 0.05 0.25 -0.51 4.01 3.85 1jdcA1 GLY 134 HA3 0.00 0.18 0.49 -0.51 4.01 4.17 1jdcA1 PHE 135 H -0.13 0.02 -0.06 -0.55 8.34 7.61 1jdcA1 PHE 135 HA -0.25 0.16 0.60 -0.75 4.62 4.39 1jdcA1 PHE 135 HB2 -0.63 0.08 -0.05 -0.04 3.15 2.51 1jdcA1 PHE 135 HB3 -0.63 -0.01 0.09 -0.04 3.06 2.46 1jdcA1 PHE 135 HD2 -0.40 0.12 -0.04 -0.04 7.28 6.91 1jdcA1 PHE 135 HE2 -0.24 -0.01 -0.01 -0.04 7.38 7.08 1jdcA1 PHE 135 HZ -0.09 0.02 -0.00 -0.04 7.32 7.20 1jdcA1 TRP 136 H 0.27 -0.04 -0.09 -0.55 7.97 7.56 1jdcA1 TRP 136 HA 0.14 0.26 0.97 -0.75 4.62 5.25 1jdcA1 TRP 136 HB2 0.09 -0.12 -0.02 -0.04 3.23 3.13 1jdcA1 TRP 136 HB3 0.09 0.07 -0.01 -0.04 3.23 3.35 1jdcA1 TRP 136 HD1 0.13 -0.15 -0.11 -0.04 7.22 7.06 1jdcA1 TRP 136 HE1 0.08 0.40 -0.31 -0.04 10.20 10.32 1jdcA1 TRP 136 HE3 0.09 0.21 -0.27 -0.04 7.59 7.58 1jdcA1 TRP 136 HZ2 -0.08 0.02 0.02 -0.04 7.44 7.35 1jdcA1 TRP 136 HZ3 0.01 0.13 -0.18 -0.04 7.13 7.04 1jdcA1 TRP 136 HH2 -0.14 -0.03 -0.08 -0.04 7.19 6.91 1jdcA1 ARG 137 H 0.38 0.74 0.11 -0.55 8.46 9.14 1jdcA1 ARG 137 HA 0.20 0.08 0.15 -0.75 4.34 4.00 1jdcA1 ARG 137 HB2 0.23 0.07 -0.07 -0.04 1.90 2.08 1jdcA1 ARG 137 HB3 0.26 0.07 0.14 -0.04 1.80 2.23 1jdcA1 ARG 137 HG2 0.15 0.03 -0.43 -0.04 1.67 1.38 1jdcA1 ARG 137 HG3 0.16 -0.06 -0.10 -0.04 1.67 1.63 1jdcA1 ARG 137 HD2 0.19 0.00 -0.03 -0.04 3.22 3.34 1jdcA1 ARG 137 HD3 0.16 0.04 0.06 -0.04 3.22 3.44 1jdcA1 ASN 138 H 0.25 0.16 -0.17 -0.55 8.53 8.23 1jdcA1 ASN 138 HA 0.10 0.28 0.48 -0.75 4.76 4.87 1jdcA1 ASN 138 HB2 0.05 0.03 0.12 -0.04 2.88 3.04 1jdcA1 ASN 138 HB3 0.09 0.06 0.02 -0.04 2.79 2.92 1jdcA1 ASN 138 HD21 -0.09 0.01 0.04 -0.04 7.03 6.94 1jdcA1 ASN 138 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1jdcA1 ASP 139 H 0.20 0.49 -0.77 -0.55 8.40 7.77 1jdcA1 ASP 139 HA 0.11 0.03 0.59 -0.75 4.63 4.60 1jdcA1 ASP 139 HB2 0.16 0.30 0.07 -0.04 2.71 3.21 1jdcA1 ASP 139 HB3 0.10 0.00 0.08 -0.04 2.70 2.84 1jdcA1 CYS 140 H 0.11 0.40 -0.13 -0.55 8.50 8.33 1jdcA1 CYS 140 HA 0.06 0.13 0.76 -0.75 4.58 4.77 1jdcA1 CYS 140 HB2 0.09 0.08 0.09 -0.04 2.97 3.19 1jdcA1 CYS 140 HB3 0.07 -0.04 0.14 -0.04 2.97 3.09 1jdcA1 ALA 141 H 0.05 0.06 0.13 -0.55 8.40 8.09 1jdcA1 ALA 141 HA 0.04 0.06 0.44 -0.75 4.34 4.12 1jdcA1 ALA 141 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1jdcA1 ASP 142 H 0.05 0.15 0.08 -0.55 8.40 8.13 1jdcA1 ASP 142 HA 0.08 0.17 0.76 -0.75 4.63 4.88 1jdcA1 ASP 142 HB2 0.08 0.08 -0.19 -0.04 2.71 2.64 1jdcA1 ASP 142 HB3 0.06 -0.03 0.12 -0.04 2.70 2.81 1jdcA1 PRO 143 HA 0.05 0.05 0.44 -0.51 4.44 4.47 1jdcA1 PRO 143 HB2 0.09 0.02 0.00 -0.04 2.28 2.35 1jdcA1 PRO 143 HB3 0.05 -0.01 0.06 -0.04 2.02 2.09 1jdcA1 PRO 143 HG2 0.12 0.01 0.08 -0.04 2.03 2.20 1jdcA1 PRO 143 HG3 0.07 0.03 0.03 -0.04 2.03 2.12 1jdcA1 PRO 143 HD2 0.09 0.23 0.16 -0.04 3.68 4.12 1jdcA1 PRO 143 HD3 0.06 0.07 -0.24 -0.04 3.65 3.50 1jdcA1 GLY 144 H 0.14 0.19 0.01 -0.55 8.43 8.23 1jdcA1 GLY 144 HA2 0.02 0.24 0.74 -0.51 4.01 4.50 1jdcA1 GLY 144 HA3 0.11 -0.02 0.24 -0.51 4.01 3.83 1jdcA1 ASN 145 H -0.18 0.15 0.05 -0.55 8.53 8.01 1jdcA1 ASN 145 HA -0.11 0.09 0.51 -0.75 4.76 4.49 1jdcA1 ASN 145 HB2 -0.15 0.04 0.08 -0.04 2.88 2.81 1jdcA1 ASN 145 HB3 -0.31 0.01 0.21 -0.04 2.79 2.67 1jdcA1 ASN 145 HD21 -0.17 -0.02 0.06 -0.04 7.03 6.86 1jdcA1 ASN 145 HD22 -0.23 0.01 0.08 -0.04 7.74 7.56 1jdcA1 TYR 146 H 0.02 0.77 0.23 -0.55 8.29 8.76 1jdcA1 TYR 146 HA 0.03 0.07 0.55 -0.75 4.56 4.45 1jdcA1 TYR 146 HB2 0.06 -0.07 -0.17 -0.04 3.06 2.84 1jdcA1 TYR 146 HB3 0.08 0.09 -0.00 -0.04 2.98 3.10 1jdcA1 TYR 146 HD2 0.04 -0.05 -0.09 -0.04 7.15 7.01 1jdcA1 TYR 146 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.72 1jdcA1 PRO 147 HA 0.14 0.34 0.58 -0.51 4.44 4.99 1jdcA1 PRO 147 HB2 0.13 -0.03 0.01 -0.04 2.28 2.35 1jdcA1 PRO 147 HB3 0.12 -0.05 0.03 -0.04 2.02 2.08 1jdcA1 PRO 147 HG2 0.15 0.00 -0.03 -0.04 2.03 2.12 1jdcA1 PRO 147 HG3 0.13 0.00 -0.21 -0.04 2.03 1.91 1jdcA1 PRO 147 HD2 0.27 0.07 0.14 -0.04 3.68 4.12 1jdcA1 PRO 147 HD3 0.27 0.10 0.12 -0.04 3.65 4.09 1jdcA1 ASN 148 H 0.12 0.48 0.36 -0.55 8.53 8.94 1jdcA1 ASN 148 HA 0.09 0.16 0.67 -0.75 4.76 4.92 1jdcA1 ASN 148 HB2 0.09 0.07 0.27 -0.04 2.88 3.26 1jdcA1 ASN 148 HB3 0.11 0.14 0.03 -0.04 2.79 3.03 1jdcA1 ASN 148 HD21 0.11 0.23 -0.16 -0.04 7.03 7.17 1jdcA1 ASN 148 HD22 0.09 0.26 -0.24 -0.04 7.74 7.81 1jdcA1 ASP 149 H 0.07 0.22 0.17 -0.55 8.40 8.31 1jdcA1 ASP 149 HA 0.06 0.14 0.46 -0.75 4.63 4.53 1jdcA1 ASP 149 HB2 0.05 -0.02 0.15 -0.04 2.71 2.85 1jdcA1 ASP 149 HB3 0.05 0.04 0.03 -0.04 2.70 2.77 1jdcA1 CYS 150 H 0.10 0.09 -0.23 -0.55 8.50 7.91 1jdcA1 CYS 150 HA 0.10 0.19 0.70 -0.75 4.58 4.82 1jdcA1 CYS 150 HB2 0.12 0.14 0.12 -0.04 2.97 3.31 1jdcA1 CYS 150 HB3 0.15 0.03 -0.03 -0.04 2.97 3.07 1jdcA1 ASP 151 H 0.12 0.29 -0.40 -0.55 8.40 7.86 1jdcA1 ASP 151 HA 0.18 -0.05 0.57 -0.75 4.63 4.57 1jdcA1 ASP 151 HB2 0.19 0.12 -0.24 -0.04 2.71 2.74 1jdcA1 ASP 151 HB3 0.16 -0.03 0.01 -0.04 2.70 2.80 1jdcA1 ASP 152 H 0.16 0.07 0.09 -0.55 8.40 8.18 1jdcA1 ASP 152 HA 0.12 0.21 0.62 -0.75 4.63 4.82 1jdcA1 ASP 152 HB2 0.09 0.04 0.21 -0.04 2.71 3.01 1jdcA1 ASP 152 HB3 0.09 0.05 0.08 -0.04 2.70 2.88 1jdcA1 GLY 153 H 0.17 0.33 -0.56 -0.55 8.43 7.82 1jdcA1 GLY 153 HA2 0.10 0.10 0.43 -0.51 4.01 4.13 1jdcA1 GLY 153 HA3 0.13 -0.02 -0.31 -0.51 4.01 3.30 1jdcA1 ASP 154 H 0.02 0.55 0.21 -0.55 8.40 8.62 1jdcA1 ASP 154 HA 0.02 0.07 0.24 -0.75 4.63 4.20 1jdcA1 ASP 154 HB2 -0.09 -0.07 -0.24 -0.04 2.71 2.27 1jdcA1 ASP 154 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.63 1jdcA1 ARG 155 H 0.07 0.14 0.09 -0.55 8.46 8.21 1jdcA1 ARG 155 HA 0.30 0.24 0.88 -0.75 4.34 5.01 1jdcA1 ARG 155 HB2 0.13 -0.18 -0.03 -0.04 1.90 1.78 1jdcA1 ARG 155 HB3 0.13 0.14 -0.09 -0.04 1.80 1.94 1jdcA1 ARG 155 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 1jdcA1 ARG 155 HG3 0.00 0.04 -0.39 -0.04 1.67 1.29 1jdcA1 ARG 155 HD2 0.04 -0.03 -0.27 -0.04 3.22 2.92 1jdcA1 ARG 155 HD3 0.02 0.12 -0.21 -0.04 3.22 3.12 1jdcA1 PHE 156 H 0.29 0.14 0.06 -0.55 8.34 8.27 1jdcA1 PHE 156 HA -0.12 0.14 0.72 -0.75 4.62 4.61 1jdcA1 PHE 156 HB2 -0.68 0.07 -0.04 -0.04 3.15 2.46 1jdcA1 PHE 156 HB3 -0.20 -0.02 0.05 -0.04 3.06 2.84 1jdcA1 PHE 156 HD2 -0.52 -0.03 -0.06 -0.04 7.28 6.64 1jdcA1 PHE 156 HE2 -0.45 0.00 -0.09 -0.04 7.38 6.81 1jdcA1 PHE 156 HZ -0.38 -0.01 -0.11 -0.04 7.32 6.78 1jdcA1 ILE 157 H -0.41 0.25 0.10 -0.55 8.25 7.64 1jdcA1 ILE 157 HA -0.38 0.11 0.31 -0.75 4.18 3.47 1jdcA1 ILE 157 HB -0.78 -0.01 0.05 -0.04 1.89 1.11 1jdcA1 ILE 157 HG12 -0.60 0.08 0.03 -0.04 1.49 0.95 1jdcA1 ILE 157 HG13 -1.57 -0.08 -0.08 -0.04 1.21 -0.57 1jdcA1 ILE 157 HG23 -0.34 0.02 0.03 -0.04 0.93 0.60 1jdcA1 ILE 157 HD13 -0.73 0.01 -0.06 -0.04 0.88 0.07 1jdcA1 GLY 158 H -0.25 0.10 0.26 -0.55 8.43 8.00 1jdcA1 GLY 158 HA2 -0.10 0.17 0.42 -0.51 4.01 3.99 1jdcA1 GLY 158 HA3 -0.09 -0.01 0.36 -0.51 4.01 3.76 1jdcA1 GLY 159 H -0.03 0.51 -0.26 -0.55 8.43 8.10 1jdcA1 GLY 159 HA2 0.13 -0.11 0.26 -0.51 4.01 3.78 1jdcA1 GLY 159 HA3 0.07 0.24 0.35 -0.51 4.01 4.16 1jdcA1 ASP 160 H 0.02 0.03 -0.48 -0.55 8.40 7.43 1jdcA1 ASP 160 HA 0.03 0.16 0.47 -0.75 4.63 4.54 1jdcA1 ASP 160 HB2 -0.05 0.04 0.08 -0.04 2.71 2.74 1jdcA1 ASP 160 HB3 -0.02 0.10 0.03 -0.04 2.70 2.77 1jdcA1 ALA 161 H 0.18 -0.01 -0.25 -0.55 8.40 7.78 1jdcA1 ALA 161 HA 0.09 0.25 0.87 -0.75 4.34 4.79 1jdcA1 ALA 161 HB3 0.32 0.06 0.16 -0.04 1.41 1.91 1jdcA1 ASP 162 H 0.30 0.17 -0.20 -0.55 8.40 8.12 1jdcA1 ASP 162 HA 0.40 0.19 0.70 -0.75 4.63 5.17 1jdcA1 ASP 162 HB2 0.27 0.13 0.22 -0.04 2.71 3.29 1jdcA1 ASP 162 HB3 0.31 0.17 0.07 -0.04 2.70 3.20 1jdcA1 LEU 163 H 0.30 0.74 0.46 -0.55 8.37 9.32 1jdcA1 LEU 163 HA -0.04 0.10 0.77 -0.75 4.35 4.43 1jdcA1 LEU 163 HB2 0.20 0.18 -0.00 -0.04 1.64 1.98 1jdcA1 LEU 163 HB3 0.06 -0.02 -0.12 -0.04 1.64 1.53 1jdcA1 LEU 163 HG -0.01 -0.02 -0.12 -0.04 1.64 1.44 1jdcA1 LEU 163 HD13 0.18 0.00 -0.23 -0.04 0.93 0.84 1jdcA1 LEU 163 HD23 -0.89 0.00 -0.05 -0.04 0.89 -0.08 1jdcA1 ASN 164 H -0.03 0.78 0.20 -0.55 8.53 8.93 1jdcA1 ASN 164 HA 0.18 0.20 0.76 -0.75 4.76 5.15 1jdcA1 ASN 164 HB2 0.15 0.05 -0.24 -0.04 2.88 2.80 1jdcA1 ASN 164 HB3 0.12 -0.01 0.13 -0.04 2.79 3.00 1jdcA1 ASN 164 HD21 0.11 -0.05 0.03 -0.04 7.03 7.09 1jdcA1 ASN 164 HD22 0.15 0.53 0.18 -0.04 7.74 8.56 1jdcA1 THR 165 H 0.24 0.38 0.03 -0.55 8.28 8.37 1jdcA1 THR 165 HA 0.36 0.08 0.29 -0.75 4.39 4.37 1jdcA1 THR 165 HB 0.49 -0.00 -0.02 -0.04 4.32 4.74 1jdcA1 THR 165 HG23 0.21 0.03 -0.10 -0.04 1.22 1.32 1jdcA1 GLY 166 H 0.18 0.01 -0.42 -0.55 8.43 7.66 1jdcA1 GLY 166 HA2 0.07 0.10 0.44 -0.51 4.01 4.11 1jdcA1 GLY 166 HA3 0.08 -0.00 0.18 -0.51 4.01 3.76 1jdcA1 HIS 167 H 0.24 0.31 -0.25 -0.55 8.41 8.16 1jdcA1 HIS 167 HA 0.06 0.13 0.47 -0.75 4.63 4.53 1jdcA1 HIS 167 HB2 0.08 0.18 0.18 -0.04 3.26 3.67 1jdcA1 HIS 167 HB3 0.16 -0.07 0.16 -0.04 3.20 3.40 1jdcA1 HIS 167 HD2 -0.09 0.17 -0.07 -0.04 6.97 6.94 1jdcA1 HIS 167 HE1 0.10 0.02 0.03 -0.04 7.75 7.86 1jdcA1 PRO 168 HA 0.12 0.11 0.38 -0.51 4.44 4.53 1jdcA1 PRO 168 HB2 0.07 0.04 0.01 -0.04 2.28 2.35 1jdcA1 PRO 168 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 1jdcA1 PRO 168 HG2 -0.22 -0.05 0.12 -0.04 2.03 1.84 1jdcA1 PRO 168 HG3 -0.19 0.08 0.11 -0.04 2.03 1.99 1jdcA1 PRO 168 HD2 -0.86 0.09 0.27 -0.04 3.68 3.14 1jdcA1 PRO 168 HD3 -0.19 0.23 0.25 -0.04 3.65 3.89 1jdcA1 GLN 169 H 0.87 0.13 -0.22 -0.55 8.47 8.71 1jdcA1 GLN 169 HA 0.15 0.10 0.47 -0.75 4.36 4.33 1jdcA1 GLN 169 HB2 0.26 0.02 0.05 -0.04 2.15 2.44 1jdcA1 GLN 169 HB3 0.23 0.01 0.04 -0.04 2.02 2.26 1jdcA1 GLN 169 HG2 -0.12 -0.00 -0.15 -0.04 2.40 2.08 1jdcA1 GLN 169 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1jdcA1 GLN 169 HE21 -0.15 0.03 -0.01 -0.04 6.97 6.80 1jdcA1 GLN 169 HE22 -0.29 -0.02 -0.05 -0.04 7.69 7.28 1jdcA1 VAL 170 H 0.27 0.16 -0.25 -0.55 8.24 7.86 1jdcA1 VAL 170 HA -0.12 0.02 0.43 -0.75 4.13 3.71 1jdcA1 VAL 170 HB 0.23 0.19 0.13 -0.04 2.12 2.63 1jdcA1 VAL 170 HG13 0.19 -0.02 -0.20 -0.04 0.97 0.90 1jdcA1 VAL 170 HG23 -0.09 -0.02 0.04 -0.04 0.95 0.84 1jdcA1 TYR 171 H 0.38 0.73 -0.09 -0.55 8.29 8.76 1jdcA1 TYR 171 HA 0.67 0.01 0.40 -0.75 4.56 4.88 1jdcA1 TYR 171 HB2 0.11 0.17 0.06 -0.04 3.06 3.35 1jdcA1 TYR 171 HB3 0.13 0.03 0.03 -0.04 2.98 3.13 1jdcA1 TYR 171 HD2 -0.18 0.04 -0.13 -0.04 7.15 6.84 1jdcA1 TYR 171 HE2 -0.46 0.02 -0.07 -0.04 6.85 6.30 1jdcA1 GLY 172 H 0.28 0.51 -0.36 -0.55 8.43 8.31 1jdcA1 GLY 172 HA2 0.13 -0.00 0.37 -0.51 4.01 3.99 1jdcA1 GLY 172 HA3 0.12 0.09 0.26 -0.51 4.01 3.97 1jdcA1 MET 173 H -0.06 0.44 -0.22 -0.55 8.47 8.08 1jdcA1 MET 173 HA -0.18 -0.02 0.43 -0.75 4.52 4.00 1jdcA1 MET 173 HB2 -0.24 0.18 0.20 -0.04 2.15 2.24 1jdcA1 MET 173 HB3 -0.49 0.12 0.16 -0.04 2.03 1.77 1jdcA1 MET 173 HG2 -0.21 -0.06 -0.12 -0.04 2.63 2.20 1jdcA1 MET 173 HG3 -0.26 -0.02 0.01 -0.04 2.56 2.25 1jdcA1 MET 173 HE3 -0.39 0.01 -0.06 -0.04 2.10 1.61 1jdcA1 PHE 174 H -0.26 0.58 -0.13 -0.55 8.34 7.98 1jdcA1 PHE 174 HA -0.96 -0.03 0.49 -0.75 4.62 3.37 1jdcA1 PHE 174 HB2 -0.57 0.15 0.12 -0.04 3.15 2.81 1jdcA1 PHE 174 HB3 -1.80 -0.05 -0.03 -0.04 3.06 1.13 1jdcA1 PHE 174 HD2 -0.35 0.02 -0.07 -0.04 7.28 6.84 1jdcA1 PHE 174 HE2 -0.24 -0.00 -0.10 -0.04 7.38 7.00 1jdcA1 PHE 174 HZ 0.40 0.06 -0.09 -0.04 7.32 7.65 1jdcA1 ARG 175 H -0.21 0.72 -0.04 -0.55 8.46 8.37 1jdcA1 ARG 175 HA -0.08 0.00 0.33 -0.75 4.34 3.84 1jdcA1 ARG 175 HB2 -0.12 0.07 0.08 -0.04 1.90 1.89 1jdcA1 ARG 175 HB3 -0.02 0.09 0.14 -0.04 1.80 1.96 1jdcA1 ARG 175 HG2 0.12 -0.04 -0.11 -0.04 1.67 1.60 1jdcA1 ARG 175 HG3 0.22 -0.00 -0.05 -0.04 1.67 1.80 1jdcA1 ARG 175 HD2 0.07 -0.01 -0.21 -0.04 3.22 3.02 1jdcA1 ARG 175 HD3 0.14 0.05 -0.11 -0.04 3.22 3.26 1jdcA1 ASP 176 H -0.17 0.61 -0.16 -0.55 8.40 8.13 1jdcA1 ASP 176 HA -0.05 0.06 0.49 -0.75 4.63 4.37 1jdcA1 ASP 176 HB2 -0.13 0.08 0.08 -0.04 2.71 2.69 1jdcA1 ASP 176 HB3 -0.07 -0.07 0.03 -0.04 2.70 2.55 1jdcA1 GLU 177 H -0.47 0.46 -0.23 -0.55 8.60 7.81 1jdcA1 GLU 177 HA -0.33 0.02 0.54 -0.75 4.29 3.77 1jdcA1 GLU 177 HB2 -1.24 0.05 0.13 -0.04 2.09 0.99 1jdcA1 GLU 177 HB3 -0.99 0.11 0.14 -0.04 1.99 1.21 1jdcA1 GLU 177 HG2 -2.07 -0.05 -0.02 -0.04 2.34 0.17 1jdcA1 GLU 177 HG3 -0.25 -0.00 -0.16 -0.04 2.34 1.89 1jdcA1 PHE 178 H -0.57 0.70 -0.07 -0.55 8.34 7.85 1jdcA1 PHE 178 HA -0.23 -0.03 0.37 -0.75 4.62 3.97 1jdcA1 PHE 178 HB2 -0.17 0.18 0.03 -0.04 3.15 3.15 1jdcA1 PHE 178 HB3 -0.40 -0.01 -0.08 -0.04 3.06 2.53 1jdcA1 PHE 178 HD2 -0.42 -0.01 -0.13 -0.04 7.28 6.68 1jdcA1 PHE 178 HE2 -1.17 -0.06 -0.12 -0.04 7.38 6.00 1jdcA1 PHE 178 HZ -0.89 -0.07 -0.12 -0.04 7.32 6.20 1jdcA1 THR 179 H 0.04 0.40 -0.28 -0.55 8.28 7.88 1jdcA1 THR 179 HA 0.15 0.15 0.57 -0.75 4.39 4.50 1jdcA1 THR 179 HB 0.03 0.08 0.19 -0.04 4.32 4.57 1jdcA1 THR 179 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.20 1jdcA1 ASN 180 H 0.00 0.36 -0.32 -0.55 8.53 8.03 1jdcA1 ASN 180 HA 0.06 -0.01 0.51 -0.75 4.76 4.58 1jdcA1 ASN 180 HB2 -0.01 0.05 0.15 -0.04 2.88 3.02 1jdcA1 ASN 180 HB3 -0.05 0.13 0.30 -0.04 2.79 3.12 1jdcA1 ASN 180 HD21 0.06 -0.07 -0.04 -0.04 7.03 6.94 1jdcA1 ASN 180 HD22 -0.09 0.01 0.03 -0.04 7.74 7.65 1jdcA1 LEU 181 H 0.09 0.68 -0.01 -0.55 8.37 8.58 1jdcA1 LEU 181 HA 0.13 -0.04 0.39 -0.75 4.35 4.08 1jdcA1 LEU 181 HB2 0.17 0.14 0.19 -0.04 1.64 2.10 1jdcA1 LEU 181 HB3 0.28 0.04 -0.03 -0.04 1.64 1.89 1jdcA1 LEU 181 HG -0.63 -0.01 -0.00 -0.04 1.64 0.96 1jdcA1 LEU 181 HD13 -0.52 -0.02 -0.01 -0.04 0.93 0.34 1jdcA1 LEU 181 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1jdcA1 ARG 182 H 0.23 0.44 -0.38 -0.55 8.46 8.19 1jdcA1 ARG 182 HA 0.12 -0.04 0.57 -0.75 4.34 4.23 1jdcA1 ARG 182 HB2 0.21 -0.04 0.09 -0.04 1.90 2.12 1jdcA1 ARG 182 HB3 0.19 0.10 0.22 -0.04 1.80 2.26 1jdcA1 ARG 182 HG2 0.09 -0.03 -0.12 -0.04 1.67 1.58 1jdcA1 ARG 182 HG3 0.07 0.01 -0.02 -0.04 1.67 1.69 1jdcA1 ARG 182 HD2 0.12 -0.08 0.03 -0.04 3.22 3.26 1jdcA1 ARG 182 HD3 0.13 0.26 0.15 -0.04 3.22 3.73 1jdcA1 SER 183 H 0.09 0.55 -0.00 -0.55 8.46 8.56 1jdcA1 SER 183 HA 0.03 0.19 0.84 -0.75 4.49 4.79 1jdcA1 SER 183 HB2 0.02 -0.06 0.13 -0.04 3.95 4.00 1jdcA1 SER 183 HB3 0.05 0.03 0.10 -0.04 3.93 4.06 1jdcA1 GLN 184 H 0.05 0.71 0.08 -0.55 8.47 8.77 1jdcA1 GLN 184 HA -0.18 0.19 0.95 -0.75 4.36 4.58 1jdcA1 GLN 184 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 1jdcA1 GLN 184 HB3 -0.47 -0.09 0.08 -0.04 2.02 1.50 1jdcA1 GLN 184 HG2 -0.03 -0.02 -0.15 -0.04 2.40 2.16 1jdcA1 GLN 184 HG3 -0.03 -0.07 0.01 -0.04 2.39 2.26 1jdcA1 GLN 184 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 1jdcA1 GLN 184 HE22 -0.04 0.01 -0.12 -0.04 7.69 7.50 1jdcA1 TYR 185 H 0.11 0.34 -0.06 -0.55 8.29 8.13 1jdcA1 TYR 185 HA -0.00 0.15 0.89 -0.75 4.56 4.85 1jdcA1 TYR 185 HB2 -0.13 0.06 0.16 -0.04 3.06 3.11 1jdcA1 TYR 185 HB3 -0.04 -0.05 0.14 -0.04 2.98 2.99 1jdcA1 TYR 185 HD2 -0.08 0.05 -0.12 -0.04 7.15 6.96 1jdcA1 TYR 185 HE2 -0.05 -0.04 -0.06 -0.04 6.85 6.66 1jdcA1 GLY 186 H 0.04 0.14 -0.22 -0.55 8.43 7.84 1jdcA1 GLY 186 HA2 0.02 0.13 0.28 -0.51 4.01 3.94 1jdcA1 GLY 186 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 1jdcA1 ALA 187 H 0.16 0.31 -0.05 -0.55 8.40 8.28 1jdcA1 ALA 187 HA -0.05 0.13 0.51 -0.75 4.34 4.17 1jdcA1 ALA 187 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.27 1jdcA1 GLY 188 H -0.22 0.78 0.49 -0.55 8.43 8.93 1jdcA1 GLY 188 HA2 -0.12 0.16 0.80 -0.51 4.01 4.34 1jdcA1 GLY 188 HA3 -0.16 -0.05 0.38 -0.51 4.01 3.68 1jdcA1 GLY 189 H -0.48 0.16 0.12 -0.55 8.43 7.69 1jdcA1 GLY 189 HA2 -0.34 0.10 0.36 -0.51 4.01 3.61 1jdcA1 GLY 189 HA3 -0.11 0.12 0.59 -0.51 4.01 4.10 1jdcA1 PHE 190 H -0.02 0.55 0.26 -0.55 8.34 8.58 1jdcA1 PHE 190 HA -0.17 0.18 0.83 -0.75 4.62 4.70 1jdcA1 PHE 190 HB2 -0.46 -0.02 -0.08 -0.04 3.15 2.55 1jdcA1 PHE 190 HB3 -0.84 -0.01 -0.10 -0.04 3.06 2.07 1jdcA1 PHE 190 HD2 -0.17 0.05 -0.07 -0.04 7.28 7.06 1jdcA1 PHE 190 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 1jdcA1 PHE 190 HZ 0.05 0.19 -0.01 -0.04 7.32 7.51 1jdcA1 ARG 191 H -0.11 0.65 0.17 -0.55 8.46 8.61 1jdcA1 ARG 191 HA -0.10 0.20 0.76 -0.75 4.34 4.44 1jdcA1 ARG 191 HB2 -0.48 0.03 -0.16 -0.04 1.90 1.25 1jdcA1 ARG 191 HB3 -0.24 -0.07 0.03 -0.04 1.80 1.47 1jdcA1 ARG 191 HG2 -0.11 0.09 -0.16 -0.04 1.67 1.45 1jdcA1 ARG 191 HG3 -1.05 -0.03 -0.16 -0.04 1.67 0.40 1jdcA1 ARG 191 HD2 -0.01 -0.02 -0.14 -0.04 3.22 3.01 1jdcA1 ARG 191 HD3 0.08 -0.01 -0.41 -0.04 3.22 2.85 1jdcA1 PHE 192 H 0.24 0.90 0.39 -0.55 8.34 9.31 1jdcA1 PHE 192 HA 0.08 0.14 0.81 -0.75 4.62 4.89 1jdcA1 PHE 192 HB2 0.23 -0.01 0.15 -0.04 3.15 3.48 1jdcA1 PHE 192 HB3 0.34 -0.00 -0.03 -0.04 3.06 3.33 1jdcA1 PHE 192 HD2 0.14 0.01 -0.07 -0.04 7.28 7.32 1jdcA1 PHE 192 HE2 -0.17 0.04 -0.10 -0.04 7.38 7.11 1jdcA1 PHE 192 HZ -0.44 0.03 -0.13 -0.04 7.32 6.74 1jdcA1 ASP 193 H 0.25 0.56 0.35 -0.55 8.40 9.01 1jdcA1 ASP 193 HA 0.29 0.03 0.63 -0.75 4.63 4.83 1jdcA1 ASP 193 HB2 0.33 0.03 -0.05 -0.04 2.71 2.98 1jdcA1 ASP 193 HB3 0.32 -0.01 0.12 -0.04 2.70 3.09 1jdcA1 PHE 194 H 0.33 0.12 0.20 -0.55 8.34 8.43 1jdcA1 PHE 194 HA 0.07 0.04 0.40 -0.75 4.62 4.38 1jdcA1 PHE 194 HB2 0.24 -0.03 -0.06 -0.04 3.15 3.26 1jdcA1 PHE 194 HB3 0.29 0.10 0.02 -0.04 3.06 3.43 1jdcA1 PHE 194 HD2 0.21 0.00 0.03 -0.04 7.28 7.48 1jdcA1 PHE 194 HE2 0.12 0.06 -0.23 -0.04 7.38 7.29 1jdcA1 PHE 194 HZ 0.08 0.16 -0.13 -0.04 7.32 7.40 1jdcA1 VAL 195 H -0.09 0.33 -0.16 -0.55 8.24 7.77 1jdcA1 VAL 195 HA -0.56 0.11 0.25 -0.75 4.13 3.18 1jdcA1 VAL 195 HB -0.28 0.00 -0.17 -0.04 2.12 1.63 1jdcA1 VAL 195 HG13 -1.21 -0.01 -0.28 -0.04 0.97 -0.57 1jdcA1 VAL 195 HG23 0.16 0.01 -0.12 -0.04 0.95 0.96 1jdcA1 ARG 196 H -0.47 -0.02 -0.50 -0.55 8.46 6.92 1jdcA1 ARG 196 HA -0.21 0.17 0.43 -0.75 4.34 3.98 1jdcA1 ARG 196 HB2 -0.33 0.04 0.03 -0.04 1.90 1.60 1jdcA1 ARG 196 HB3 -0.35 -0.06 -0.02 -0.04 1.80 1.33 1jdcA1 ARG 196 HG2 -0.76 -0.09 -0.04 -0.04 1.67 0.73 1jdcA1 ARG 196 HG3 -1.23 0.04 -0.17 -0.04 1.67 0.27 1jdcA1 ARG 196 HD2 -0.75 0.02 -0.16 -0.04 3.22 2.28 1jdcA1 ARG 196 HD3 -0.41 0.01 -0.12 -0.04 3.22 2.66 1jdcA1 GLY 197 H -0.24 0.56 -0.21 -0.55 8.43 7.99 1jdcA1 GLY 197 HA2 0.17 0.12 0.38 -0.51 4.01 4.17 1jdcA1 GLY 197 HA3 0.48 -0.03 0.22 -0.51 4.01 4.17 1jdcA1 TYR 198 H -0.29 0.45 -0.35 -0.55 8.29 7.55 1jdcA1 TYR 198 HA 0.17 -0.01 0.32 -0.75 4.56 4.28 1jdcA1 TYR 198 HB2 0.21 -0.07 -0.04 -0.04 3.06 3.12 1jdcA1 TYR 198 HB3 0.26 0.12 -0.18 -0.04 2.98 3.13 1jdcA1 TYR 198 HD2 0.29 0.04 -0.35 -0.04 7.15 7.09 1jdcA1 TYR 198 HE2 0.36 0.01 -0.13 -0.04 6.85 7.05 1jdcA1 ALA 199 H 0.22 0.03 0.02 -0.55 8.40 8.12 1jdcA1 ALA 199 HA 0.10 0.20 0.48 -0.75 4.34 4.37 1jdcA1 ALA 199 HB3 0.06 0.01 0.12 -0.04 1.41 1.55 1jdcA1 PRO 200 HA 0.00 0.09 0.40 -0.51 4.44 4.43 1jdcA1 PRO 200 HB2 -0.35 0.04 -0.13 -0.04 2.28 1.80 1jdcA1 PRO 200 HB3 -1.09 0.08 0.11 -0.04 2.02 1.08 1jdcA1 PRO 200 HG2 -0.02 0.06 0.08 -0.04 2.03 2.11 1jdcA1 PRO 200 HG3 0.25 0.06 0.10 -0.04 2.03 2.41 1jdcA1 PRO 200 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1jdcA1 PRO 200 HD3 0.11 0.23 0.25 -0.04 3.65 4.20 1jdcA1 GLU 201 H -0.08 0.10 -0.24 -0.55 8.60 7.83 1jdcA1 GLU 201 HA -0.17 0.39 0.51 -0.75 4.29 4.26 1jdcA1 GLU 201 HB2 -0.08 -0.07 -0.02 -0.04 2.09 1.87 1jdcA1 GLU 201 HB3 -0.11 0.03 -0.02 -0.04 1.99 1.85 1jdcA1 GLU 201 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 1jdcA1 GLU 201 HG3 -0.11 0.19 0.07 -0.04 2.34 2.45 1jdcA1 ARG 202 H -0.06 0.24 -0.41 -0.55 8.46 7.68 1jdcA1 ARG 202 HA -0.28 0.09 0.48 -0.75 4.34 3.88 1jdcA1 ARG 202 HB2 -0.17 -0.07 0.02 -0.04 1.90 1.65 1jdcA1 ARG 202 HB3 -0.10 0.16 -0.02 -0.04 1.80 1.79 1jdcA1 ARG 202 HG2 -2.06 0.00 -0.18 -0.04 1.67 -0.60 1jdcA1 ARG 202 HG3 -1.01 -0.04 0.06 -0.04 1.67 0.65 1jdcA1 ARG 202 HD2 -0.35 0.07 -0.14 -0.04 3.22 2.77 1jdcA1 ARG 202 HD3 -0.15 0.03 -0.04 -0.04 3.22 3.03 1jdcA1 VAL 203 H -0.04 0.27 -0.34 -0.55 8.24 7.58 1jdcA1 VAL 203 HA 0.07 -0.01 0.40 -0.75 4.13 3.84 1jdcA1 VAL 203 HB -0.14 0.21 0.13 -0.04 2.12 2.28 1jdcA1 VAL 203 HG13 -0.57 0.01 -0.15 -0.04 0.97 0.22 1jdcA1 VAL 203 HG23 0.30 -0.01 -0.06 -0.04 0.95 1.14 1jdcA1 ASN 204 H -0.17 0.22 -0.17 -0.55 8.53 7.87 1jdcA1 ASN 204 HA -0.09 0.23 0.48 -0.75 4.76 4.62 1jdcA1 ASN 204 HB2 -0.19 0.07 0.18 -0.04 2.88 2.91 1jdcA1 ASN 204 HB3 -0.13 0.00 0.21 -0.04 2.79 2.83 1jdcA1 ASN 204 HD21 -0.06 -0.05 -0.06 -0.04 7.03 6.82 1jdcA1 ASN 204 HD22 -0.09 -0.04 -0.03 -0.04 7.74 7.54 1jdcA1 SER 205 H -0.10 0.43 -0.24 -0.55 8.46 8.00 1jdcA1 SER 205 HA 0.02 0.03 0.43 -0.75 4.49 4.22 1jdcA1 SER 205 HB2 -0.14 0.07 0.15 -0.04 3.95 3.98 1jdcA1 SER 205 HB3 -0.02 -0.05 -0.00 -0.04 3.93 3.81 1jdcA1 TRP 206 H 0.07 0.56 -0.10 -0.55 7.97 7.96 1jdcA1 TRP 206 HA 0.17 -0.01 0.34 -0.75 4.62 4.37 1jdcA1 TRP 206 HB2 0.09 0.08 0.08 -0.04 3.23 3.45 1jdcA1 TRP 206 HB3 0.30 -0.04 -0.13 -0.04 3.23 3.33 1jdcA1 TRP 206 HD1 -0.26 -0.02 -0.00 -0.04 7.22 6.89 1jdcA1 TRP 206 HE1 -0.84 0.24 0.15 -0.04 10.20 9.71 1jdcA1 TRP 206 HE3 0.03 0.01 -0.15 -0.04 7.59 7.44 1jdcA1 TRP 206 HZ2 0.15 0.04 -0.01 -0.04 7.44 7.58 1jdcA1 TRP 206 HZ3 -0.22 -0.04 -0.18 -0.04 7.13 6.66 1jdcA1 TRP 206 HH2 -0.25 -0.04 -0.11 -0.04 7.19 6.75 1jdcA1 MET 207 H 0.22 0.59 -0.24 -0.55 8.47 8.49 1jdcA1 MET 207 HA 0.26 -0.07 0.29 -0.75 4.52 4.25 1jdcA1 MET 207 HB2 0.09 0.18 0.08 -0.04 2.15 2.45 1jdcA1 MET 207 HB3 0.15 0.10 -0.13 -0.04 2.03 2.12 1jdcA1 MET 207 HG2 0.14 0.02 -0.01 -0.04 2.63 2.74 1jdcA1 MET 207 HG3 0.13 0.03 -0.09 -0.04 2.56 2.58 1jdcA1 MET 207 HE3 0.20 0.10 -0.19 -0.04 2.10 2.17 1jdcA1 THR 208 H 0.12 0.59 -0.16 -0.55 8.28 8.28 1jdcA1 THR 208 HA 0.09 -0.02 0.39 -0.75 4.39 4.09 1jdcA1 THR 208 HB 0.08 0.09 0.19 -0.04 4.32 4.63 1jdcA1 THR 208 HG23 0.05 -0.04 -0.06 -0.04 1.22 1.13 1jdcA1 ASP 209 H 0.20 0.58 -0.17 -0.55 8.40 8.46 1jdcA1 ASP 209 HA 0.13 0.03 0.46 -0.75 4.63 4.50 1jdcA1 ASP 209 HB2 0.29 0.06 0.08 -0.04 2.71 3.09 1jdcA1 ASP 209 HB3 0.20 -0.07 -0.03 -0.04 2.70 2.76 1jdcA1 SER 210 H 0.24 0.41 -0.08 -0.55 8.46 8.47 1jdcA1 SER 210 HA 0.16 0.22 1.11 -0.75 4.49 5.22 1jdcA1 SER 210 HB2 0.29 -0.00 -0.18 -0.04 3.95 4.02 1jdcA1 SER 210 HB3 0.23 -0.08 -0.20 -0.04 3.93 3.84 1jdcA1 ALA 211 H 0.21 0.51 0.04 -0.55 8.40 8.62 1jdcA1 ALA 211 HA 0.15 0.06 0.43 -0.75 4.34 4.22 1jdcA1 ALA 211 HB3 0.30 0.02 -0.07 -0.04 1.41 1.62 1jdcA1 ASP 212 H 0.12 0.18 0.02 -0.55 8.40 8.18 1jdcA1 ASP 212 HA 0.10 0.06 0.15 -0.75 4.63 4.19 1jdcA1 ASP 212 HB2 0.09 0.21 0.18 -0.04 2.71 3.14 1jdcA1 ASP 212 HB3 0.08 -0.09 0.05 -0.04 2.70 2.70 1jdcA1 ASN 213 H 0.10 0.02 -0.25 -0.55 8.53 7.86 1jdcA1 ASN 213 HA 0.11 0.20 0.84 -0.75 4.76 5.16 1jdcA1 ASN 213 HB2 0.10 -0.00 0.00 -0.04 2.88 2.93 1jdcA1 ASN 213 HB3 0.12 -0.03 0.13 -0.04 2.79 2.97 1jdcA1 ASN 213 HD21 0.05 -0.00 -0.06 -0.04 7.03 6.98 1jdcA1 ASN 213 HD22 0.07 0.01 -0.04 -0.04 7.74 7.74 1jdcA1 SER 214 H 0.13 0.41 -0.38 -0.55 8.46 8.07 1jdcA1 SER 214 HA 0.09 0.11 0.57 -0.75 4.49 4.50 1jdcA1 SER 214 HB2 0.09 0.10 -0.01 -0.04 3.95 4.08 1jdcA1 SER 214 HB3 -0.04 0.07 -0.14 -0.04 3.93 3.77 1jdcA1 PHE 215 H 0.08 0.42 0.35 -0.55 8.34 8.63 1jdcA1 PHE 215 HA 0.10 0.26 0.63 -0.75 4.62 4.85 1jdcA1 PHE 215 HB2 -0.09 0.05 0.03 -0.04 3.15 3.10 1jdcA1 PHE 215 HB3 -0.11 -0.08 0.01 -0.04 3.06 2.85 1jdcA1 PHE 215 HD2 0.05 -0.07 -0.38 -0.04 7.28 6.84 1jdcA1 PHE 215 HE2 0.00 -0.07 -0.15 -0.04 7.38 7.12 1jdcA1 PHE 215 HZ -0.00 -0.07 -0.12 -0.04 7.32 7.10 1jdcA1 CYS 216 H -0.87 0.51 0.34 -0.55 8.50 7.93 1jdcA1 CYS 216 HA 0.07 0.23 0.76 -0.75 4.58 4.88 1jdcA1 CYS 216 HB2 0.33 -0.11 0.06 -0.04 2.97 3.20 1jdcA1 CYS 216 HB3 0.26 0.05 0.00 -0.04 2.97 3.24 1jdcA1 VAL 217 H 0.10 0.41 0.32 -0.55 8.24 8.52 1jdcA1 VAL 217 HA -0.12 0.36 0.45 -0.75 4.13 4.06 1jdcA1 VAL 217 HB -0.14 0.18 -0.14 -0.04 2.12 1.98 1jdcA1 VAL 217 HG13 -0.26 -0.03 -0.17 -0.04 0.97 0.46 1jdcA1 VAL 217 HG23 -0.84 -0.01 -0.26 -0.04 0.95 -0.21 1jdcA1 GLY 218 H -0.03 0.53 0.25 -0.55 8.43 8.65 1jdcA1 GLY 218 HA2 0.08 0.14 0.96 -0.51 4.01 4.68 1jdcA1 GLY 218 HA3 -0.64 0.07 0.30 -0.51 4.01 3.23 1jdcA1 GLN 219 H 0.03 0.60 0.20 -0.55 8.47 8.75 1jdcA1 GLN 219 HA 0.35 0.16 0.92 -0.75 4.36 5.04 1jdcA1 GLN 219 HB2 0.25 0.04 0.00 -0.04 2.15 2.40 1jdcA1 GLN 219 HB3 0.19 -0.04 0.26 -0.04 2.02 2.38 1jdcA1 GLN 219 HG2 0.14 -0.14 -0.05 -0.04 2.40 2.31 1jdcA1 GLN 219 HG3 0.06 0.09 -0.51 -0.04 2.39 1.99 1jdcA1 GLN 219 HE21 0.28 -0.05 -0.08 -0.04 6.97 7.07 1jdcA1 GLN 219 HE22 0.30 -0.01 -0.08 -0.04 7.69 7.85 1jdcA1 LEU 220 H -0.09 0.36 0.05 -0.55 8.37 8.14 1jdcA1 LEU 220 HA -0.30 0.03 0.74 -0.75 4.35 4.07 1jdcA1 LEU 220 HB2 -0.73 0.03 -0.09 -0.04 1.64 0.82 1jdcA1 LEU 220 HB3 -0.20 0.04 0.14 -0.04 1.64 1.58 1jdcA1 LEU 220 HG -0.10 -0.03 -0.29 -0.04 1.64 1.18 1jdcA1 LEU 220 HD13 -0.25 -0.00 -0.13 -0.04 0.93 0.51 1jdcA1 LEU 220 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 1jdcA1 TRP 221 H -0.13 0.20 -0.06 -0.55 7.97 7.43 1jdcA1 TRP 221 HA -0.53 0.13 0.68 -0.75 4.62 4.15 1jdcA1 TRP 221 HB2 -0.95 -0.02 -0.13 -0.04 3.23 2.09 1jdcA1 TRP 221 HB3 -0.33 -0.01 0.09 -0.04 3.23 2.94 1jdcA1 TRP 221 HD1 -0.00 -0.00 -0.24 -0.04 7.22 6.94 1jdcA1 TRP 221 HE1 -0.11 0.04 -0.10 -0.04 10.20 9.98 1jdcA1 TRP 221 HE3 -0.03 -0.06 -0.08 -0.04 7.59 7.39 1jdcA1 TRP 221 HZ2 -0.66 0.09 -0.09 -0.04 7.44 6.74 1jdcA1 TRP 221 HZ3 0.09 -0.09 -0.15 -0.04 7.13 6.93 1jdcA1 TRP 221 HH2 0.04 0.05 -0.19 -0.04 7.19 7.05 1jdcA1 LYS 222 H 0.03 0.29 -0.17 -0.55 8.42 8.02 1jdcA1 LYS 222 HA -0.31 0.08 0.55 -0.75 4.32 3.89 1jdcA1 LYS 222 HB2 -0.31 -0.01 -0.29 -0.04 1.87 1.22 1jdcA1 LYS 222 HB3 -0.21 -0.01 -0.05 -0.04 1.79 1.47 1jdcA1 LYS 222 HG2 -0.72 0.11 -0.20 -0.04 1.46 0.61 1jdcA1 LYS 222 HG3 -0.48 0.01 0.03 -0.04 1.46 0.98 1jdcA1 LYS 222 HD2 -0.45 -0.04 -0.06 -0.04 1.69 1.11 1jdcA1 LYS 222 HD3 -0.53 -0.04 -0.10 -0.04 1.68 0.97 1jdcA1 LYS 222 HE2 -1.89 -0.02 -0.24 -0.04 2.99 0.80 1jdcA1 LYS 222 HE3 -0.68 0.09 -0.10 -0.04 2.99 2.25 1jdcA1 GLY 223 H -0.34 0.13 0.05 -0.55 8.43 7.73 1jdcA1 GLY 223 HA2 -1.78 0.14 0.56 -0.51 4.01 2.42 1jdcA1 GLY 223 HA3 -0.61 0.04 0.29 -0.51 4.01 3.21 1jdcA1 PRO 224 HA -0.14 0.13 0.31 -0.51 4.44 4.23 1jdcA1 PRO 224 HB2 -0.08 -0.03 0.07 -0.04 2.28 2.20 1jdcA1 PRO 224 HB3 -0.13 0.23 0.03 -0.04 2.02 2.11 1jdcA1 PRO 224 HG2 -0.12 0.01 0.07 -0.04 2.03 1.94 1jdcA1 PRO 224 HG3 -0.35 0.07 -0.09 -0.04 2.03 1.61 1jdcA1 PRO 224 HD2 -0.44 0.08 0.18 -0.04 3.68 3.46 1jdcA1 PRO 224 HD3 -1.87 0.06 0.19 -0.04 3.65 1.99 1jdcA1 SER 225 H -0.11 0.02 -0.31 -0.55 8.46 7.51 1jdcA1 SER 225 HA -0.07 0.23 0.43 -0.75 4.49 4.32 1jdcA1 SER 225 HB2 -0.05 0.03 0.13 -0.04 3.95 4.02 1jdcA1 SER 225 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1jdcA1 GLU 226 H -0.19 0.50 -0.51 -0.55 8.60 7.84 1jdcA1 GLU 226 HA -0.23 0.12 0.63 -0.75 4.29 4.05 1jdcA1 GLU 226 HB2 -0.48 0.13 0.00 -0.04 2.09 1.70 1jdcA1 GLU 226 HB3 -0.46 -0.01 0.06 -0.04 1.99 1.53 1jdcA1 GLU 226 HG2 -0.27 0.06 -0.01 -0.04 2.34 2.08 1jdcA1 GLU 226 HG3 -0.24 -0.09 -0.11 -0.04 2.34 1.86 1jdcA1 TYR 227 H -0.06 0.37 -0.21 -0.55 8.29 7.84 1jdcA1 TYR 227 HA -0.22 0.14 0.76 -0.75 4.56 4.49 1jdcA1 TYR 227 HB2 -0.30 0.19 -0.09 -0.04 3.06 2.82 1jdcA1 TYR 227 HB3 -0.34 -0.08 -0.03 -0.04 2.98 2.49 1jdcA1 TYR 227 HD2 -0.28 0.07 -0.08 -0.04 7.15 6.81 1jdcA1 TYR 227 HE2 -0.27 0.03 -0.22 -0.04 6.85 6.36 1jdcA1 PRO 228 HA -0.35 0.09 0.38 -0.51 4.44 4.05 1jdcA1 PRO 228 HB2 -2.34 -0.10 0.02 -0.04 2.28 -0.19 1jdcA1 PRO 228 HB3 -0.96 0.04 0.11 -0.04 2.02 1.17 1jdcA1 PRO 228 HG2 -0.59 0.04 0.08 -0.04 2.03 1.51 1jdcA1 PRO 228 HG3 -0.06 0.12 0.08 -0.04 2.03 2.13 1jdcA1 PRO 228 HD2 -0.29 0.01 0.18 -0.04 3.68 3.55 1jdcA1 PRO 228 HD3 -0.08 0.25 0.27 -0.04 3.65 4.05 1jdcA1 ASN 229 H -0.36 0.15 0.17 -0.55 8.53 7.94 1jdcA1 ASN 229 HA -0.13 0.15 0.42 -0.75 4.76 4.44 1jdcA1 ASN 229 HB2 -0.09 -0.02 0.17 -0.04 2.88 2.90 1jdcA1 ASN 229 HB3 0.03 0.00 -0.01 -0.04 2.79 2.78 1jdcA1 ASN 229 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1jdcA1 ASN 229 HD22 -0.05 0.01 0.05 -0.04 7.74 7.71 1jdcA1 TRP 230 H -0.98 0.00 -0.27 -0.55 7.97 6.17 1jdcA1 TRP 230 HA 0.02 0.18 0.58 -0.75 4.62 4.65 1jdcA1 TRP 230 HB2 0.02 0.01 0.04 -0.04 3.23 3.25 1jdcA1 TRP 230 HB3 0.01 0.02 0.02 -0.04 3.23 3.23 1jdcA1 TRP 230 HD1 -0.01 0.02 -0.02 -0.04 7.22 7.17 1jdcA1 TRP 230 HE1 -0.06 0.02 -0.00 -0.04 10.20 10.12 1jdcA1 TRP 230 HE3 0.02 0.01 -0.42 -0.04 7.59 7.16 1jdcA1 TRP 230 HZ2 -0.21 0.02 -0.01 -0.04 7.44 7.20 1jdcA1 TRP 230 HZ3 0.01 -0.01 -0.05 -0.04 7.13 7.04 1jdcA1 TRP 230 HH2 -0.09 0.04 -0.01 -0.04 7.19 7.08 1jdcA1 ASP 231 H -0.46 0.40 -0.44 -0.55 8.40 7.35 1jdcA1 ASP 231 HA 0.14 0.05 0.54 -0.75 4.63 4.61 1jdcA1 ASP 231 HB2 -0.62 -0.04 0.06 -0.04 2.71 2.07 1jdcA1 ASP 231 HB3 -0.33 0.17 0.04 -0.04 2.70 2.54 1jdcA1 TRP 232 H 0.25 0.16 0.14 -0.55 7.97 7.98 1jdcA1 TRP 232 HA -0.01 0.15 0.35 -0.75 4.62 4.37 1jdcA1 TRP 232 HB2 -0.00 0.04 0.07 -0.04 3.23 3.29 1jdcA1 TRP 232 HB3 0.02 0.04 0.13 -0.04 3.23 3.38 1jdcA1 TRP 232 HD1 0.01 0.02 0.06 -0.04 7.22 7.27 1jdcA1 TRP 232 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.16 1jdcA1 TRP 232 HE3 -0.02 0.01 -0.25 -0.04 7.59 7.29 1jdcA1 TRP 232 HZ2 -0.03 0.03 -0.04 -0.04 7.44 7.36 1jdcA1 TRP 232 HZ3 0.02 -0.08 -0.11 -0.04 7.13 6.91 1jdcA1 TRP 232 HH2 0.01 0.09 -0.20 -0.04 7.19 7.04 1jdcA1 ARG 233 H -0.91 0.05 -0.32 -0.55 8.46 6.72 1jdcA1 ARG 233 HA -0.91 0.03 0.35 -0.75 4.34 3.06 1jdcA1 ARG 233 HB2 -1.50 0.00 -0.00 -0.04 1.90 0.36 1jdcA1 ARG 233 HB3 -1.65 0.04 -0.03 -0.04 1.80 0.12 1jdcA1 ARG 233 HG2 -1.58 -0.03 -0.04 -0.04 1.67 -0.01 1jdcA1 ARG 233 HG3 -3.17 -0.06 -0.07 -0.04 1.67 -1.68 1jdcA1 ARG 233 HD2 -1.13 0.02 -0.03 -0.04 3.22 2.05 1jdcA1 ARG 233 HD3 -0.74 0.03 -0.01 -0.04 3.22 2.46 1jdcA1 ASN 234 H -0.27 0.37 -0.46 -0.55 8.53 7.62 1jdcA1 ASN 234 HA -0.13 0.33 0.35 -0.75 4.76 4.56 1jdcA1 ASN 234 HB2 -0.17 0.15 -0.20 -0.04 2.88 2.62 1jdcA1 ASN 234 HB3 -0.11 0.11 -0.03 -0.04 2.79 2.72 1jdcA1 ASN 234 HD21 -0.07 -0.17 -0.01 -0.04 7.03 6.74 1jdcA1 ASN 234 HD22 -0.09 0.42 0.05 -0.04 7.74 8.08 1jdcA1 THR 235 H -0.06 0.27 -0.47 -0.55 8.28 7.46 1jdcA1 THR 235 HA -0.00 0.15 0.77 -0.75 4.39 4.56 1jdcA1 THR 235 HB 0.04 -0.05 0.14 -0.04 4.32 4.41 1jdcA1 THR 235 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 1jdcA1 ALA 236 H -0.11 0.43 -0.20 -0.55 8.40 7.97 1jdcA1 ALA 236 HA 0.14 0.08 0.72 -0.75 4.34 4.53 1jdcA1 ALA 236 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1jdcA1 SER 237 H 0.16 0.05 0.16 -0.55 8.46 8.29 1jdcA1 SER 237 HA 0.19 0.21 0.60 -0.75 4.49 4.74 1jdcA1 SER 237 HB2 0.20 0.06 0.17 -0.04 3.95 4.33 1jdcA1 SER 237 HB3 0.14 0.13 0.13 -0.04 3.93 4.29 1jdcA1 TRP 238 H 0.57 0.23 0.18 -0.55 7.97 8.41 1jdcA1 TRP 238 HA 0.13 0.16 0.52 -0.75 4.62 4.67 1jdcA1 TRP 238 HB2 0.15 0.03 0.17 -0.04 3.23 3.54 1jdcA1 TRP 238 HB3 0.19 -0.07 -0.03 -0.04 3.23 3.28 1jdcA1 TRP 238 HD1 0.11 0.00 0.11 -0.04 7.22 7.40 1jdcA1 TRP 238 HE1 0.13 0.06 0.04 -0.04 10.20 10.40 1jdcA1 TRP 238 HE3 0.28 -0.10 -0.14 -0.04 7.59 7.58 1jdcA1 TRP 238 HZ2 0.18 0.04 0.01 -0.04 7.44 7.63 1jdcA1 TRP 238 HZ3 0.36 -0.06 -0.11 -0.04 7.13 7.27 1jdcA1 TRP 238 HH2 0.32 0.01 -0.08 -0.04 7.19 7.40 1jdcA1 GLN 239 H 0.36 0.16 -0.10 -0.55 8.47 8.34 1jdcA1 GLN 239 HA 0.34 -0.00 0.37 -0.75 4.36 4.31 1jdcA1 GLN 239 HB2 0.34 -0.04 0.03 -0.04 2.15 2.44 1jdcA1 GLN 239 HB3 0.56 0.10 -0.12 -0.04 2.02 2.52 1jdcA1 GLN 239 HG2 0.29 -0.17 -0.17 -0.04 2.40 2.32 1jdcA1 GLN 239 HG3 0.25 0.08 -0.07 -0.04 2.39 2.60 1jdcA1 GLN 239 HE21 0.14 0.06 -0.13 -0.04 6.97 6.99 1jdcA1 GLN 239 HE22 0.18 0.14 -0.23 -0.04 7.69 7.74 1jdcA1 GLN 240 H 0.35 0.07 -0.24 -0.55 8.47 8.11 1jdcA1 GLN 240 HA 0.49 0.10 0.45 -0.75 4.36 4.65 1jdcA1 GLN 240 HB2 0.29 0.08 0.10 -0.04 2.15 2.59 1jdcA1 GLN 240 HB3 0.60 0.07 -0.08 -0.04 2.02 2.56 1jdcA1 GLN 240 HG2 0.52 0.07 0.04 -0.04 2.40 2.98 1jdcA1 GLN 240 HG3 0.35 -0.07 0.06 -0.04 2.39 2.69 1jdcA1 GLN 240 HE21 0.24 0.08 0.02 -0.04 6.97 7.26 1jdcA1 GLN 240 HE22 0.28 0.02 0.00 -0.04 7.69 7.94 1jdcA1 ILE 241 H 0.11 0.40 -0.17 -0.55 8.25 8.04 1jdcA1 ILE 241 HA -0.12 0.04 0.42 -0.75 4.18 3.77 1jdcA1 ILE 241 HB -0.03 0.09 0.14 -0.04 1.89 2.05 1jdcA1 ILE 241 HG12 -0.71 -0.07 -0.02 -0.04 1.49 0.66 1jdcA1 ILE 241 HG13 -0.28 0.02 -0.01 -0.04 1.21 0.89 1jdcA1 ILE 241 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.70 1jdcA1 ILE 241 HD13 -0.32 0.04 -0.14 -0.04 0.88 0.41 1jdcA1 ILE 242 H 0.19 0.43 -0.10 -0.55 8.25 8.22 1jdcA1 ILE 242 HA 0.20 0.06 0.57 -0.75 4.18 4.26 1jdcA1 ILE 242 HB 0.22 0.02 0.08 -0.04 1.89 2.17 1jdcA1 ILE 242 HG12 0.29 0.21 0.16 -0.04 1.49 2.11 1jdcA1 ILE 242 HG13 0.23 0.15 0.01 -0.04 1.21 1.55 1jdcA1 ILE 242 HG23 0.23 -0.01 0.08 -0.04 0.93 1.19 1jdcA1 ILE 242 HD13 0.30 -0.06 0.06 -0.04 0.88 1.14 1jdcA1 LYS 243 H 0.12 0.59 -0.10 -0.55 8.42 8.47 1jdcA1 LYS 243 HA -0.09 0.07 0.43 -0.75 4.32 3.98 1jdcA1 LYS 243 HB2 -0.38 0.00 0.11 -0.04 1.87 1.56 1jdcA1 LYS 243 HB3 -0.39 0.02 0.17 -0.04 1.79 1.55 1jdcA1 LYS 243 HG2 -2.47 -0.05 -0.05 -0.04 1.46 -1.15 1jdcA1 LYS 243 HG3 -0.66 -0.01 -0.24 -0.04 1.46 0.51 1jdcA1 LYS 243 HD2 -0.43 -0.04 0.03 -0.04 1.69 1.22 1jdcA1 LYS 243 HD3 -0.66 0.06 0.06 -0.04 1.68 1.09 1jdcA1 LYS 243 HE2 -0.50 0.21 -0.09 -0.04 2.99 2.56 1jdcA1 LYS 243 HE3 -1.96 -0.09 -0.15 -0.04 2.99 0.74 1jdcA1 ASP 244 H 0.10 0.49 -0.25 -0.55 8.40 8.20 1jdcA1 ASP 244 HA 0.03 0.02 0.37 -0.75 4.63 4.28 1jdcA1 ASP 244 HB2 0.40 0.03 0.12 -0.04 2.71 3.22 1jdcA1 ASP 244 HB3 0.25 0.12 0.17 -0.04 2.70 3.20 1jdcA1 TRP 245 H 0.28 0.33 -0.29 -0.55 7.97 7.74 1jdcA1 TRP 245 HA -0.00 -0.01 0.45 -0.75 4.62 4.30 1jdcA1 TRP 245 HB2 0.01 0.02 0.11 -0.04 3.23 3.32 1jdcA1 TRP 245 HB3 0.02 0.12 0.16 -0.04 3.23 3.49 1jdcA1 TRP 245 HD1 -0.04 0.03 -0.01 -0.04 7.22 7.16 1jdcA1 TRP 245 HE1 -0.09 0.11 -0.04 -0.04 10.20 10.14 1jdcA1 TRP 245 HE3 -0.00 0.12 -0.20 -0.04 7.59 7.46 1jdcA1 TRP 245 HZ2 -0.03 -0.00 -0.05 -0.04 7.44 7.31 1jdcA1 TRP 245 HZ3 -0.03 0.36 -0.17 -0.04 7.13 7.25 1jdcA1 TRP 245 HH2 -0.01 0.03 -0.14 -0.04 7.19 7.02 1jdcA1 SER 246 H 0.26 0.50 -0.11 -0.55 8.46 8.57 1jdcA1 SER 246 HA -0.22 0.02 0.45 -0.75 4.49 3.98 1jdcA1 SER 246 HB2 0.27 -0.01 0.09 -0.04 3.95 4.25 1jdcA1 SER 246 HB3 0.05 0.04 0.17 -0.04 3.93 4.15 1jdcA1 ASP 247 H -0.13 0.44 -0.35 -0.55 8.40 7.81 1jdcA1 ASP 247 HA -0.17 0.07 0.43 -0.75 4.63 4.21 1jdcA1 ASP 247 HB2 -0.12 0.09 0.08 -0.04 2.71 2.73 1jdcA1 ASP 247 HB3 -0.12 -0.04 -0.00 -0.04 2.70 2.50 1jdcA1 ARG 248 H -0.29 0.33 -0.24 -0.55 8.46 7.71 1jdcA1 ARG 248 HA -0.19 0.12 0.65 -0.75 4.34 4.16 1jdcA1 ARG 248 HB2 -0.32 0.06 0.14 -0.04 1.90 1.74 1jdcA1 ARG 248 HB3 -0.19 -0.15 0.01 -0.04 1.80 1.42 1jdcA1 ARG 248 HG2 -0.10 0.00 -0.09 -0.04 1.67 1.44 1jdcA1 ARG 248 HG3 -0.09 0.31 0.07 -0.04 1.67 1.92 1jdcA1 ARG 248 HD2 -0.05 -0.07 0.01 -0.04 3.22 3.07 1jdcA1 ARG 248 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1jdcA1 ALA 249 H -0.79 0.51 0.07 -0.55 8.40 7.64 1jdcA1 ALA 249 HA -0.41 0.14 0.71 -0.75 4.34 4.03 1jdcA1 ALA 249 HB3 -1.20 -0.05 0.05 -0.04 1.41 0.17 1jdcA1 LYS 250 H -0.35 0.26 -0.29 -0.55 8.42 7.48 1jdcA1 LYS 250 HA -0.18 0.13 0.26 -0.75 4.32 3.78 1jdcA1 LYS 250 HB2 -0.12 0.18 0.27 -0.04 1.87 2.15 1jdcA1 LYS 250 HB3 -0.10 0.10 0.31 -0.04 1.79 2.06 1jdcA1 LYS 250 HG2 -0.14 -0.03 -0.34 -0.04 1.46 0.91 1jdcA1 LYS 250 HG3 -0.09 -0.03 -0.02 -0.04 1.46 1.27 1jdcA1 LYS 250 HD2 -0.12 -0.01 -0.09 -0.04 1.69 1.42 1jdcA1 LYS 250 HD3 -0.16 0.07 -0.06 -0.04 1.68 1.48 1jdcA1 LYS 250 HE2 -0.11 0.09 0.06 -0.04 2.99 2.98 1jdcA1 LYS 250 HE3 -0.09 -0.10 0.00 -0.04 2.99 2.76 1jdcA1 CYS 251 H -0.25 0.17 0.00 -0.55 8.50 7.87 1jdcA1 CYS 251 HA -0.08 0.18 0.82 -0.75 4.58 4.74 1jdcA1 CYS 251 HB2 -0.01 -0.15 -0.15 -0.04 2.97 2.61 1jdcA1 CYS 251 HB3 0.17 0.08 -0.32 -0.04 2.97 2.86 1jdcA1 PRO 252 HA 0.05 0.13 0.49 -0.51 4.44 4.59 1jdcA1 PRO 252 HB2 -0.14 -0.06 0.02 -0.04 2.28 2.07 1jdcA1 PRO 252 HB3 0.06 0.11 -0.00 -0.04 2.02 2.15 1jdcA1 PRO 252 HG2 -0.47 0.11 0.04 -0.04 2.03 1.66 1jdcA1 PRO 252 HG3 -0.00 -0.06 -0.14 -0.04 2.03 1.79 1jdcA1 PRO 252 HD2 -0.32 0.49 0.19 -0.04 3.68 4.00 1jdcA1 PRO 252 HD3 -0.15 0.00 -0.01 -0.04 3.65 3.46 1jdcA1 VAL 253 H 0.10 0.79 0.38 -0.55 8.24 8.95 1jdcA1 VAL 253 HA -0.00 0.00 0.99 -0.75 4.13 4.37 1jdcA1 VAL 253 HB 0.38 0.11 -0.14 -0.04 2.12 2.42 1jdcA1 VAL 253 HG13 0.19 0.02 -0.14 -0.04 0.97 1.00 1jdcA1 VAL 253 HG23 0.01 -0.00 0.11 -0.04 0.95 1.03 1jdcA1 PHE 254 H 0.10 0.41 0.31 -0.55 8.34 8.61 1jdcA1 PHE 254 HA 0.17 0.29 0.56 -0.75 4.62 4.88 1jdcA1 PHE 254 HB2 0.23 -0.06 0.21 -0.04 3.15 3.49 1jdcA1 PHE 254 HB3 0.18 -0.05 -0.08 -0.04 3.06 3.07 1jdcA1 PHE 254 HD2 -0.00 0.06 -0.16 -0.04 7.28 7.13 1jdcA1 PHE 254 HE2 -0.19 0.02 -0.23 -0.04 7.38 6.95 1jdcA1 PHE 254 HZ -1.09 0.00 -0.18 -0.04 7.32 6.02 1jdcA1 ASP 255 H 0.38 0.81 0.31 -0.55 8.40 9.35 1jdcA1 ASP 255 HA 0.25 0.03 0.58 -0.75 4.63 4.73 1jdcA1 ASP 255 HB2 0.17 0.14 0.05 -0.04 2.71 3.02 1jdcA1 ASP 255 HB3 0.06 0.05 0.23 -0.04 2.70 3.00 1jdcA1 PHE 256 H 0.48 0.52 0.33 -0.55 8.34 9.13 1jdcA1 PHE 256 HA 0.03 0.09 0.58 -0.75 4.62 4.56 1jdcA1 PHE 256 HB2 0.33 0.19 0.18 -0.04 3.15 3.81 1jdcA1 PHE 256 HB3 0.46 -0.02 0.07 -0.04 3.06 3.53 1jdcA1 PHE 256 HD2 0.09 0.09 -0.06 -0.04 7.28 7.36 1jdcA1 PHE 256 HE2 -0.78 -0.01 -0.11 -0.04 7.38 6.44 1jdcA1 PHE 256 HZ -0.36 -0.08 -0.12 -0.04 7.32 6.72 1jdcA1 ALA 257 H 0.25 0.08 -0.12 -0.55 8.40 8.06 1jdcA1 ALA 257 HA 0.10 0.12 0.46 -0.75 4.34 4.26 1jdcA1 ALA 257 HB3 0.23 0.00 0.03 -0.04 1.41 1.63 1jdcA1 LEU 258 H -0.04 0.01 -0.14 -0.55 8.37 7.65 1jdcA1 LEU 258 HA -0.16 0.15 0.43 -0.75 4.35 4.02 1jdcA1 LEU 258 HB2 -0.03 -0.15 0.15 -0.04 1.64 1.56 1jdcA1 LEU 258 HB3 -0.21 0.12 0.17 -0.04 1.64 1.68 1jdcA1 LEU 258 HG -0.47 0.02 -0.17 -0.04 1.64 0.98 1jdcA1 LEU 258 HD13 -0.14 0.01 0.05 -0.04 0.93 0.80 1jdcA1 LEU 258 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1jdcA1 LYS 259 H -0.46 0.33 -0.14 -0.55 8.42 7.59 1jdcA1 LYS 259 HA -0.83 0.11 0.33 -0.75 4.32 3.17 1jdcA1 LYS 259 HB2 -1.20 0.06 0.09 -0.04 1.87 0.78 1jdcA1 LYS 259 HB3 -0.70 -0.02 0.11 -0.04 1.79 1.14 1jdcA1 LYS 259 HG2 -0.73 -0.10 -0.07 -0.04 1.46 0.52 1jdcA1 LYS 259 HG3 -1.23 0.03 -0.18 -0.04 1.46 0.04 1jdcA1 LYS 259 HD2 -0.87 -0.03 0.07 -0.04 1.69 0.83 1jdcA1 LYS 259 HD3 -1.03 0.04 -0.07 -0.04 1.68 0.58 1jdcA1 LYS 259 HE2 -0.32 -0.24 -0.02 -0.04 2.99 2.36 1jdcA1 LYS 259 HE3 -0.79 0.06 0.01 -0.04 2.99 2.23 1jdcA1 GLU 260 H -0.50 0.41 -0.43 -0.55 8.60 7.54 1jdcA1 GLU 260 HA -0.82 0.04 0.39 -0.75 4.29 3.15 1jdcA1 GLU 260 HB2 -1.05 0.11 0.17 -0.04 2.09 1.28 1jdcA1 GLU 260 HB3 -0.64 0.09 0.13 -0.04 1.99 1.53 1jdcA1 GLU 260 HG2 -0.17 -0.01 0.06 -0.04 2.34 2.18 1jdcA1 GLU 260 HG3 -1.52 -0.06 0.03 -0.04 2.34 0.75 1jdcA1 ARG 261 H -0.34 0.39 -0.26 -0.55 8.46 7.69 1jdcA1 ARG 261 HA -0.11 -0.00 0.40 -0.75 4.34 3.87 1jdcA1 ARG 261 HB2 -0.16 0.09 0.07 -0.04 1.90 1.86 1jdcA1 ARG 261 HB3 0.08 -0.03 -0.23 -0.04 1.80 1.58 1jdcA1 ARG 261 HG2 -0.07 0.06 -0.00 -0.04 1.67 1.62 1jdcA1 ARG 261 HG3 0.05 -0.02 -0.15 -0.04 1.67 1.51 1jdcA1 ARG 261 HD2 0.07 -0.01 0.01 -0.04 3.22 3.26 1jdcA1 ARG 261 HD3 0.08 -0.01 0.01 -0.04 3.22 3.26 1jdcA1 MET 262 H -0.55 0.50 -0.19 -0.55 8.47 7.69 1jdcA1 MET 262 HA -0.34 0.02 0.32 -0.75 4.52 3.77 1jdcA1 MET 262 HB2 -0.76 0.08 0.13 -0.04 2.15 1.56 1jdcA1 MET 262 HB3 -0.64 -0.07 -0.04 -0.04 2.03 1.24 1jdcA1 MET 262 HG2 -2.37 -0.04 -0.02 -0.04 2.63 0.15 1jdcA1 MET 262 HG3 -1.33 0.06 -0.04 -0.04 2.56 1.21 1jdcA1 MET 262 HE3 -0.85 -0.00 -0.03 -0.04 2.10 1.18 1jdcA1 GLN 263 H -0.57 0.33 -0.33 -0.55 8.47 7.36 1jdcA1 GLN 263 HA -0.31 0.04 0.57 -0.75 4.36 3.90 1jdcA1 GLN 263 HB2 -0.82 0.06 0.11 -0.04 2.15 1.45 1jdcA1 GLN 263 HB3 -0.43 -0.04 -0.07 -0.04 2.02 1.44 1jdcA1 GLN 263 HG2 -1.30 0.20 0.02 -0.04 2.40 1.28 1jdcA1 GLN 263 HG3 -2.86 -0.09 -0.05 -0.04 2.39 -0.66 1jdcA1 GLN 263 HE21 -0.18 0.37 -0.28 -0.04 6.97 6.83 1jdcA1 GLN 263 HE22 -0.28 -0.05 -0.11 -0.04 7.69 7.21 1jdcA1 ASN 264 H -0.18 0.42 0.03 -0.55 8.53 8.25 1jdcA1 ASN 264 HA 0.01 0.19 0.99 -0.75 4.76 5.20 1jdcA1 ASN 264 HB2 -0.00 0.03 0.03 -0.04 2.88 2.90 1jdcA1 ASN 264 HB3 0.05 -0.06 0.11 -0.04 2.79 2.85 1jdcA1 ASN 264 HD21 0.38 -0.06 -0.01 -0.04 7.03 7.30 1jdcA1 ASN 264 HD22 0.13 -0.03 0.00 -0.04 7.74 7.81 1jdcA1 GLY 265 H -0.02 0.44 -0.01 -0.55 8.43 8.30 1jdcA1 GLY 265 HA2 0.02 0.11 0.81 -0.51 4.01 4.44 1jdcA1 GLY 265 HA3 0.04 -0.03 0.37 -0.51 4.01 3.88 1jdcA1 SER 266 H -0.01 0.04 0.16 -0.55 8.46 8.10 1jdcA1 SER 266 HA -0.05 0.21 0.67 -0.75 4.49 4.57 1jdcA1 SER 266 HB2 -0.11 -0.04 0.15 -0.04 3.95 3.90 1jdcA1 SER 266 HB3 -0.05 0.11 0.07 -0.04 3.93 4.01 1jdcA1 ILE 267 H -0.30 0.19 0.14 -0.55 8.25 7.72 1jdcA1 ILE 267 HA -2.05 0.12 0.30 -0.75 4.18 1.79 1jdcA1 ILE 267 HB -0.61 0.02 0.10 -0.04 1.89 1.36 1jdcA1 ILE 267 HG12 -0.95 0.03 -0.11 -0.04 1.49 0.42 1jdcA1 ILE 267 HG13 -2.94 0.00 0.02 -0.04 1.21 -1.75 1jdcA1 ILE 267 HG23 -0.34 0.01 -0.01 -0.04 0.93 0.55 1jdcA1 ILE 267 HD13 -0.51 0.01 -0.09 -0.04 0.88 0.24 1jdcA1 ALA 268 H -0.30 0.04 -0.26 -0.55 8.40 7.34 1jdcA1 ALA 268 HA -0.27 0.15 0.31 -0.75 4.34 3.78 1jdcA1 ALA 268 HB3 -0.12 0.03 0.06 -0.04 1.41 1.34 1jdcA1 ASP 269 H -0.18 0.30 -0.45 -0.55 8.40 7.52 1jdcA1 ASP 269 HA -0.04 0.11 0.51 -0.75 4.63 4.46 1jdcA1 ASP 269 HB2 0.06 0.25 0.07 -0.04 2.71 3.05 1jdcA1 ASP 269 HB3 0.12 -0.03 0.11 -0.04 2.70 2.86 1jdcA1 TRP 270 H -0.18 0.47 -0.49 -0.55 7.97 7.22 1jdcA1 TRP 270 HA -0.24 0.03 0.37 -0.75 4.62 4.02 1jdcA1 TRP 270 HB2 -0.57 0.13 -0.04 -0.04 3.23 2.70 1jdcA1 TRP 270 HB3 -0.51 -0.06 0.03 -0.04 3.23 2.65 1jdcA1 TRP 270 HD1 -0.20 -0.03 -0.46 -0.04 7.22 6.48 1jdcA1 TRP 270 HE1 -0.18 0.14 -0.29 -0.04 10.20 9.83 1jdcA1 TRP 270 HE3 -0.69 0.04 -0.08 -0.04 7.59 6.82 1jdcA1 TRP 270 HZ2 -0.14 0.01 -0.04 -0.04 7.44 7.23 1jdcA1 TRP 270 HZ3 -0.02 0.10 -0.26 -0.04 7.13 6.90 1jdcA1 TRP 270 HH2 -0.09 -0.08 -0.15 -0.04 7.19 6.82 1jdcA1 LYS 271 H -0.42 0.28 -0.47 -0.55 8.42 7.25 1jdcA1 LYS 271 HA -0.63 0.12 0.40 -0.75 4.32 3.45 1jdcA1 LYS 271 HB2 -2.26 0.05 0.08 -0.04 1.87 -0.30 1jdcA1 LYS 271 HB3 -1.43 0.03 0.05 -0.04 1.79 0.40 1jdcA1 LYS 271 HG2 -0.71 0.12 0.03 -0.04 1.46 0.86 1jdcA1 LYS 271 HG3 -1.32 -0.00 -0.37 -0.04 1.46 -0.27 1jdcA1 LYS 271 HD2 -0.45 -0.05 -0.05 -0.04 1.69 1.09 1jdcA1 LYS 271 HD3 -0.59 -0.00 -0.01 -0.04 1.68 1.03 1jdcA1 LYS 271 HE2 -0.13 -0.04 -0.03 -0.04 2.99 2.75 1jdcA1 LYS 271 HE3 -0.33 0.14 0.08 -0.04 2.99 2.84 1jdcA1 HIS 272 H -0.21 0.28 -0.66 -0.55 8.41 7.27 1jdcA1 HIS 272 HA -0.04 0.23 0.73 -0.75 4.63 4.79 1jdcA1 HIS 272 HB2 -0.03 0.21 0.09 -0.04 3.26 3.49 1jdcA1 HIS 272 HB3 0.01 -0.13 0.16 -0.04 3.20 3.19 1jdcA1 HIS 272 HD2 -0.04 0.04 -0.07 -0.04 6.97 6.86 1jdcA1 HIS 272 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.61 1jdcA1 GLY 273 H 0.04 0.30 -0.44 -0.55 8.43 7.79 1jdcA1 GLY 273 HA2 0.08 -0.03 0.29 -0.51 4.01 3.84 1jdcA1 GLY 273 HA3 0.06 0.04 0.22 -0.51 4.01 3.82 1jdcA1 LEU 274 H 0.16 -0.08 0.11 -0.55 8.37 8.02 1jdcA1 LEU 274 HA 0.28 0.12 0.45 -0.75 4.35 4.45 1jdcA1 LEU 274 HB2 0.26 -0.14 0.13 -0.04 1.64 1.85 1jdcA1 LEU 274 HB3 0.21 -0.06 0.13 -0.04 1.64 1.88 1jdcA1 LEU 274 HG 0.25 0.22 -0.11 -0.04 1.64 1.96 1jdcA1 LEU 274 HD13 0.45 -0.00 0.02 -0.04 0.93 1.35 1jdcA1 LEU 274 HD23 0.17 -0.00 -0.08 -0.04 0.89 0.94 1jdcA1 ASN 275 H 0.16 -0.09 -0.21 -0.55 8.53 7.84 1jdcA1 ASN 275 HA 0.17 0.21 0.36 -0.75 4.76 4.76 1jdcA1 ASN 275 HB2 0.11 0.39 -0.18 -0.04 2.88 3.15 1jdcA1 ASN 275 HB3 0.12 -0.24 -0.00 -0.04 2.79 2.63 1jdcA1 ASN 275 HD21 -0.20 -0.07 -0.19 -0.04 7.03 6.54 1jdcA1 ASN 275 HD22 -0.03 0.53 -0.16 -0.04 7.74 8.03 1jdcA1 GLY 276 H 0.20 0.12 -0.57 -0.55 8.43 7.64 1jdcA1 GLY 276 HA2 0.37 0.20 0.62 -0.51 4.01 4.69 1jdcA1 GLY 276 HA3 0.30 0.01 0.23 -0.51 4.01 4.04 1jdcA1 ASN 277 H 0.20 0.25 -0.32 -0.55 8.53 8.12 1jdcA1 ASN 277 HA 0.08 0.04 0.43 -0.75 4.76 4.55 1jdcA1 ASN 277 HB2 0.22 0.05 0.10 -0.04 2.88 3.21 1jdcA1 ASN 277 HB3 0.26 -0.02 0.05 -0.04 2.79 3.04 1jdcA1 ASN 277 HD21 -0.73 -0.05 0.01 -0.04 7.03 6.22 1jdcA1 ASN 277 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1jdcA1 PRO 278 HA 0.07 0.20 0.47 -0.51 4.44 4.67 1jdcA1 PRO 278 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 1jdcA1 PRO 278 HB3 0.04 0.07 0.19 -0.04 2.02 2.28 1jdcA1 PRO 278 HG2 -0.06 -0.05 0.10 -0.04 2.03 1.98 1jdcA1 PRO 278 HG3 0.00 0.03 0.13 -0.04 2.03 2.15 1jdcA1 PRO 278 HD2 -0.06 -0.02 0.24 -0.04 3.68 3.79 1jdcA1 PRO 278 HD3 0.05 0.26 0.27 -0.04 3.65 4.18 1jdcA1 ASP 279 H -0.01 0.02 -0.32 -0.55 8.40 7.54 1jdcA1 ASP 279 HA 0.07 0.21 0.70 -0.75 4.63 4.86 1jdcA1 ASP 279 HB2 -0.10 0.05 0.05 -0.04 2.71 2.67 1jdcA1 ASP 279 HB3 -0.00 -0.07 0.11 -0.04 2.70 2.70 1jdcA1 PRO 280 HA 0.14 0.20 0.43 -0.51 4.44 4.70 1jdcA1 PRO 280 HB2 0.10 -0.01 0.05 -0.04 2.28 2.38 1jdcA1 PRO 280 HB3 0.09 0.26 0.16 -0.04 2.02 2.49 1jdcA1 PRO 280 HG2 0.09 -0.06 0.11 -0.04 2.03 2.13 1jdcA1 PRO 280 HG3 0.07 0.10 0.12 -0.04 2.03 2.28 1jdcA1 PRO 280 HD2 0.09 0.01 0.30 -0.04 3.68 4.04 1jdcA1 PRO 280 HD3 0.08 0.36 0.28 -0.04 3.65 4.33 1jdcA1 ARG 281 H 0.19 0.10 -0.30 -0.55 8.46 7.90 1jdcA1 ARG 281 HA 0.08 0.08 0.32 -0.75 4.34 4.07 1jdcA1 ARG 281 HB2 0.25 -0.02 -0.04 -0.04 1.90 2.06 1jdcA1 ARG 281 HB3 0.05 0.03 0.02 -0.04 1.80 1.86 1jdcA1 ARG 281 HG2 0.11 -0.02 0.01 -0.04 1.67 1.73 1jdcA1 ARG 281 HG3 0.09 0.03 -0.02 -0.04 1.67 1.72 1jdcA1 ARG 281 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 1jdcA1 ARG 281 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1jdcA1 TRP 282 H 0.47 0.37 -0.40 -0.55 7.97 7.85 1jdcA1 TRP 282 HA 0.07 0.10 0.67 -0.75 4.62 4.71 1jdcA1 TRP 282 HB2 0.08 0.11 0.11 -0.04 3.23 3.50 1jdcA1 TRP 282 HB3 0.10 -0.02 -0.05 -0.04 3.23 3.22 1jdcA1 TRP 282 HD1 0.05 -0.10 -0.14 -0.04 7.22 6.99 1jdcA1 TRP 282 HE1 0.03 0.01 -0.07 -0.04 10.20 10.14 1jdcA1 TRP 282 HE3 0.12 0.01 -0.06 -0.04 7.59 7.62 1jdcA1 TRP 282 HZ2 0.04 0.02 -0.04 -0.04 7.44 7.42 1jdcA1 TRP 282 HZ3 0.13 -0.17 -0.31 -0.04 7.13 6.75 1jdcA1 TRP 282 HH2 0.10 -0.05 -0.03 -0.04 7.19 7.17 1jdcA1 ARG 283 H 0.29 0.44 0.05 -0.55 8.46 8.70 1jdcA1 ARG 283 HA 0.23 0.13 0.37 -0.75 4.34 4.32 1jdcA1 ARG 283 HB2 0.17 -0.07 0.13 -0.04 1.90 2.08 1jdcA1 ARG 283 HB3 0.15 0.11 -0.12 -0.04 1.80 1.89 1jdcA1 ARG 283 HG2 0.18 -0.16 -0.08 -0.04 1.67 1.57 1jdcA1 ARG 283 HG3 0.16 -0.05 -0.17 -0.04 1.67 1.57 1jdcA1 ARG 283 HD2 0.12 0.07 -0.00 -0.04 3.22 3.37 1jdcA1 ARG 283 HD3 0.13 -0.03 -0.12 -0.04 3.22 3.17 1jdcA1 GLU 284 H 0.17 0.45 -0.06 -0.55 8.60 8.61 1jdcA1 GLU 284 HA 0.19 0.23 0.43 -0.75 4.29 4.39 1jdcA1 GLU 284 HB2 0.37 -0.10 -0.04 -0.04 2.09 2.27 1jdcA1 GLU 284 HB3 0.19 0.12 0.06 -0.04 1.99 2.31 1jdcA1 GLU 284 HG2 0.08 0.05 -0.10 -0.04 2.34 2.32 1jdcA1 GLU 284 HG3 0.02 -0.08 -0.27 -0.04 2.34 1.97 1jdcA1 VAL 285 H 0.12 0.23 -0.68 -0.55 8.24 7.37 1jdcA1 VAL 285 HA 0.11 0.14 0.64 -0.75 4.13 4.26 1jdcA1 VAL 285 HB 0.02 -0.09 0.05 -0.04 2.12 2.06 1jdcA1 VAL 285 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.73 1jdcA1 VAL 285 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 1jdcA1 ALA 286 H 0.15 0.48 -0.21 -0.55 8.40 8.27 1jdcA1 ALA 286 HA 0.15 0.06 0.56 -0.75 4.34 4.36 1jdcA1 ALA 286 HB3 0.16 0.01 0.02 -0.04 1.41 1.56 1jdcA1 VAL 287 H 0.16 0.31 0.28 -0.55 8.24 8.43 1jdcA1 VAL 287 HA 0.16 0.40 0.81 -0.75 4.13 4.74 1jdcA1 VAL 287 HB -0.14 -0.21 -0.11 -0.04 2.12 1.62 1jdcA1 VAL 287 HG13 0.05 0.01 -0.19 -0.04 0.97 0.79 1jdcA1 VAL 287 HG23 0.04 0.04 -0.23 -0.04 0.95 0.76 1jdcA1 THR 288 H 0.17 0.63 0.05 -0.55 8.28 8.58 1jdcA1 THR 288 HA 0.18 -0.07 0.80 -0.75 4.39 4.54 1jdcA1 THR 288 HB -0.02 -0.04 0.05 -0.04 4.32 4.26 1jdcA1 THR 288 HG23 0.07 0.01 -0.11 -0.04 1.22 1.15 1jdcA1 PHE 289 H -0.18 0.26 0.23 -0.55 8.34 8.10 1jdcA1 PHE 289 HA 0.02 0.28 0.60 -0.75 4.62 4.77 1jdcA1 PHE 289 HB2 0.03 -0.05 0.00 -0.04 3.15 3.09 1jdcA1 PHE 289 HB3 0.16 0.13 -0.21 -0.04 3.06 3.10 1jdcA1 PHE 289 HD2 -0.09 -0.00 -0.35 -0.04 7.28 6.80 1jdcA1 PHE 289 HE2 -0.56 -0.08 -0.29 -0.04 7.38 6.41 1jdcA1 PHE 289 HZ -1.81 -0.01 -0.16 -0.04 7.32 5.29 1jdcA1 VAL 290 H -0.01 0.14 0.18 -0.55 8.24 8.00 1jdcA1 VAL 290 HA -0.54 0.24 0.90 -0.75 4.13 3.98 1jdcA1 VAL 290 HB -0.56 0.05 0.06 -0.04 2.12 1.63 1jdcA1 VAL 290 HG13 -1.10 0.04 -0.10 -0.04 0.97 -0.24 1jdcA1 VAL 290 HG23 -0.40 -0.03 -0.06 -0.04 0.95 0.42 1jdcA1 ASP 291 H 0.08 0.23 0.22 -0.55 8.40 8.38 1jdcA1 ASP 291 HA -0.03 0.15 0.49 -0.75 4.63 4.49 1jdcA1 ASP 291 HB2 0.08 -0.03 -0.09 -0.04 2.71 2.63 1jdcA1 ASP 291 HB3 -0.23 0.00 0.02 -0.04 2.70 2.46 1jdcA1 ASN 292 H -0.16 0.03 0.16 -0.55 8.53 8.00 1jdcA1 ASN 292 HA -0.28 0.27 0.75 -0.75 4.76 4.74 1jdcA1 ASN 292 HB2 0.01 -0.00 0.15 -0.04 2.88 3.00 1jdcA1 ASN 292 HB3 -0.25 0.17 -0.16 -0.04 2.79 2.51 1jdcA1 ASN 292 HD21 -0.21 0.04 -0.08 -0.04 7.03 6.74 1jdcA1 ASN 292 HD22 -0.49 0.13 -0.09 -0.04 7.74 7.24 1jdcA1 HIS 293 H 0.19 0.24 0.10 -0.55 8.41 8.40 1jdcA1 HIS 293 HA 0.18 0.12 0.36 -0.75 4.63 4.53 1jdcA1 HIS 293 HB2 0.56 0.01 0.00 -0.04 3.26 3.79 1jdcA1 HIS 293 HB3 0.07 0.05 -0.04 -0.04 3.20 3.23 1jdcA1 HIS 293 HD2 0.45 0.02 -0.16 -0.04 6.97 7.23 1jdcA1 HIS 293 HE1 0.61 0.07 -0.07 -0.04 7.75 8.31 1jdcA1 ASP 294 H -0.46 -0.07 -0.33 -0.55 8.40 6.99 1jdcA1 ASP 294 HA -0.36 0.22 0.69 -0.75 4.63 4.43 1jdcA1 ASP 294 HB2 0.03 -0.09 -0.02 -0.04 2.71 2.58 1jdcA1 ASP 294 HB3 0.32 0.10 -0.17 -0.04 2.70 2.91 1jdcA1 THR 295 H -0.09 -0.10 -0.07 -0.55 8.28 7.47 1jdcA1 THR 295 HA 0.17 0.05 0.57 -0.75 4.39 4.44 1jdcA1 THR 295 HB 0.12 0.32 -0.03 -0.04 4.32 4.69 1jdcA1 THR 295 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.10 1jdcA1 GLY 296 H -0.16 0.37 -0.01 -0.55 8.43 8.09 1jdcA1 GLY 296 HA2 -0.18 0.13 0.62 -0.51 4.01 4.07 1jdcA1 GLY 296 HA3 -0.11 0.00 0.32 -0.51 4.01 3.71 1jdcA1 TYR 297 H 0.16 0.05 0.12 -0.55 8.29 8.07 1jdcA1 TYR 297 HA 0.27 0.43 0.64 -0.75 4.56 5.14 1jdcA1 TYR 297 HB2 0.07 -0.12 0.02 -0.04 3.06 3.00 1jdcA1 TYR 297 HB3 0.17 0.08 0.07 -0.04 2.98 3.26 1jdcA1 TYR 297 HD2 0.03 0.08 0.06 -0.04 7.15 7.28 1jdcA1 TYR 297 HE2 -0.23 0.06 -0.03 -0.04 6.85 6.61 1jdcA1 SER 298 H 0.50 0.73 -0.03 -0.55 8.46 9.11 1jdcA1 SER 298 HA 0.26 0.02 0.51 -0.75 4.49 4.53 1jdcA1 SER 298 HB2 0.35 0.08 -0.12 -0.04 3.95 4.21 1jdcA1 SER 298 HB3 0.18 -0.06 0.05 -0.04 3.93 4.05 1jdcA1 PRO 299 HA 0.25 0.12 0.44 -0.51 4.44 4.75 1jdcA1 PRO 299 HB2 -0.07 0.03 -0.09 -0.04 2.28 2.12 1jdcA1 PRO 299 HB3 0.10 0.11 0.07 -0.04 2.02 2.25 1jdcA1 PRO 299 HG2 -0.36 0.06 -0.01 -0.04 2.03 1.68 1jdcA1 PRO 299 HG3 -0.24 0.08 -0.01 -0.04 2.03 1.82 1jdcA1 PRO 299 HD2 -1.51 0.01 0.10 -0.04 3.68 2.23 1jdcA1 PRO 299 HD3 -0.50 0.07 0.12 -0.04 3.65 3.30 1jdcA1 GLY 300 H 0.13 0.14 0.15 -0.55 8.43 8.29 1jdcA1 GLY 300 HA2 0.09 0.07 0.30 -0.51 4.01 3.96 1jdcA1 GLY 300 HA3 0.10 0.12 0.66 -0.51 4.01 4.38 1jdcA1 GLN 301 H 0.09 0.14 0.15 -0.55 8.47 8.30 1jdcA1 GLN 301 HA 0.09 0.04 0.37 -0.75 4.36 4.11 1jdcA1 GLN 301 HB2 0.08 -0.00 0.11 -0.04 2.15 2.30 1jdcA1 GLN 301 HB3 0.07 0.07 0.06 -0.04 2.02 2.18 1jdcA1 GLN 301 HG2 0.04 0.02 0.07 -0.04 2.40 2.49 1jdcA1 GLN 301 HG3 0.04 -0.02 0.11 -0.04 2.39 2.47 1jdcA1 GLN 301 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.91 1jdcA1 GLN 301 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64 1jdcA1 ASN 302 H 0.11 0.16 0.19 -0.55 8.53 8.44 1jdcA1 ASN 302 HA 0.16 0.03 0.38 -0.75 4.76 4.58 1jdcA1 ASN 302 HB2 0.18 0.17 0.05 -0.04 2.88 3.24 1jdcA1 ASN 302 HB3 0.18 0.07 0.14 -0.04 2.79 3.14 1jdcA1 ASN 302 HD21 0.09 0.10 0.06 -0.04 7.03 7.24 1jdcA1 ASN 302 HD22 0.12 0.02 0.05 -0.04 7.74 7.90 1jdcA1 GLY 303 H 0.20 0.25 -0.81 -0.55 8.43 7.52 1jdcA1 GLY 303 HA2 0.26 0.08 0.25 -0.51 4.01 4.09 1jdcA1 GLY 303 HA3 0.34 0.04 0.53 -0.51 4.01 4.40 1jdcA1 GLY 304 H 0.27 0.50 -0.11 -0.55 8.43 8.54 1jdcA1 GLY 304 HA2 0.39 -0.03 0.21 -0.51 4.01 4.07 1jdcA1 GLY 304 HA3 0.30 -0.07 0.51 -0.51 4.01 4.24 1jdcA1 GLN 305 H -0.16 0.11 0.13 -0.55 8.47 8.00 1jdcA1 GLN 305 HA -0.45 0.16 0.62 -0.75 4.36 3.93 1jdcA1 GLN 305 HB2 -0.69 0.09 0.18 -0.04 2.15 1.68 1jdcA1 GLN 305 HB3 -1.25 -0.01 0.04 -0.04 2.02 0.75 1jdcA1 GLN 305 HG2 -0.69 0.02 -0.07 -0.04 2.40 1.62 1jdcA1 GLN 305 HG3 -1.38 -0.08 0.06 -0.04 2.39 0.95 1jdcA1 GLN 305 HE21 -1.00 -0.14 -0.11 -0.04 6.97 5.68 1jdcA1 GLN 305 HE22 -1.14 0.29 0.02 -0.04 7.69 6.82 1jdcA1 HIS 306 H -0.25 0.34 -0.15 -0.55 8.41 7.80 1jdcA1 HIS 306 HA -0.32 0.00 -0.15 -0.75 4.63 3.41 1jdcA1 HIS 306 HB2 -0.51 -0.07 0.08 -0.04 3.26 2.72 1jdcA1 HIS 306 HB3 -0.96 -0.07 -0.23 -0.04 3.20 1.90 1jdcA1 HIS 306 HD2 0.16 0.08 -0.47 -0.04 6.97 6.69 1jdcA1 HIS 306 HE1 0.08 -0.09 -0.05 -0.04 7.75 7.65 1jdcA1 HIS 307 H -0.22 0.48 -0.07 -0.55 8.41 8.05 1jdcA1 HIS 307 HA 0.04 0.13 0.43 -0.75 4.63 4.48 1jdcA1 HIS 307 HB2 0.24 -0.12 -0.15 -0.04 3.26 3.20 1jdcA1 HIS 307 HB3 0.19 -0.05 -0.05 -0.04 3.20 3.24 1jdcA1 HIS 307 HD2 -0.02 -0.18 -0.09 -0.04 6.97 6.65 1jdcA1 HIS 307 HE1 -0.15 -0.01 -0.02 -0.04 7.75 7.52 1jdcA1 TRP 308 H 0.21 0.41 -0.04 -0.55 7.97 8.00 1jdcA1 TRP 308 HA 0.05 0.17 0.47 -0.75 4.62 4.56 1jdcA1 TRP 308 HB2 0.23 -0.05 -0.40 -0.04 3.23 2.97 1jdcA1 TRP 308 HB3 -0.07 -0.14 0.11 -0.04 3.23 3.08 1jdcA1 TRP 308 HD1 0.05 0.09 0.07 -0.04 7.22 7.39 1jdcA1 TRP 308 HE1 0.03 0.03 -0.03 -0.04 10.20 10.19 1jdcA1 TRP 308 HE3 -0.42 -0.10 -0.08 -0.04 7.59 6.95 1jdcA1 TRP 308 HZ2 -0.08 0.04 -0.01 -0.04 7.44 7.35 1jdcA1 TRP 308 HZ3 -0.13 -0.07 -0.07 -0.04 7.13 6.82 1jdcA1 TRP 308 HH2 -0.59 -0.03 -0.02 -0.04 7.19 6.51 1jdcA1 ALA 309 H 0.07 0.22 -0.09 -0.55 8.40 8.06 1jdcA1 ALA 309 HA -0.09 -0.06 0.42 -0.75 4.34 3.85 1jdcA1 ALA 309 HB3 -0.19 0.01 0.04 -0.04 1.41 1.24 1jdcA1 LEU 310 H -0.08 0.01 0.10 -0.55 8.37 7.85 1jdcA1 LEU 310 HA -0.17 0.15 0.44 -0.75 4.35 4.01 1jdcA1 LEU 310 HB2 -0.24 0.12 0.05 -0.04 1.64 1.54 1jdcA1 LEU 310 HB3 -0.09 -0.12 -0.04 -0.04 1.64 1.35 1jdcA1 LEU 310 HG -0.09 0.10 -0.16 -0.04 1.64 1.45 1jdcA1 LEU 310 HD13 -0.25 0.03 -0.02 -0.04 0.93 0.64 1jdcA1 LEU 310 HD23 -0.19 -0.02 -0.23 -0.04 0.89 0.41 1jdcA1 GLN 311 H -0.06 0.23 0.15 -0.55 8.47 8.25 1jdcA1 GLN 311 HA 0.01 0.05 0.41 -0.75 4.36 4.08 1jdcA1 GLN 311 HB2 -0.01 0.18 0.17 -0.04 2.15 2.45 1jdcA1 GLN 311 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 1jdcA1 GLN 311 HG2 0.00 -0.14 0.07 -0.04 2.40 2.29 1jdcA1 GLN 311 HG3 0.00 0.11 0.06 -0.04 2.39 2.52 1jdcA1 GLN 311 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1jdcA1 GLN 311 HE22 0.00 0.11 0.03 -0.04 7.69 7.79 1jdcA1 ASP 312 H 0.00 0.20 0.20 -0.55 8.40 8.25 1jdcA1 ASP 312 HA -0.01 0.04 0.45 -0.75 4.63 4.36 1jdcA1 ASP 312 HB2 -0.06 0.07 0.16 -0.04 2.71 2.84 1jdcA1 ASP 312 HB3 -0.04 0.01 0.16 -0.04 2.70 2.78 1jdcA1 GLY 313 H -0.01 0.11 -0.30 -0.55 8.43 7.69 1jdcA1 GLY 313 HA2 0.00 0.12 0.51 -0.51 4.01 4.13 1jdcA1 GLY 313 HA3 -0.01 0.06 0.31 -0.51 4.01 3.86 1jdcA1 LEU 314 H -0.00 0.53 -0.44 -0.55 8.37 7.91 1jdcA1 LEU 314 HA 0.06 0.15 0.83 -0.75 4.35 4.63 1jdcA1 LEU 314 HB2 0.04 0.15 0.02 -0.04 1.64 1.80 1jdcA1 LEU 314 HB3 0.19 -0.04 0.09 -0.04 1.64 1.85 1jdcA1 LEU 314 HG 0.03 -0.07 -0.24 -0.04 1.64 1.32 1jdcA1 LEU 314 HD13 0.14 0.01 0.01 -0.04 0.93 1.05 1jdcA1 LEU 314 HD23 0.05 0.02 0.02 -0.04 0.89 0.94 1jdcA1 ILE 315 H -0.03 0.34 -0.09 -0.55 8.25 7.92 1jdcA1 ILE 315 HA -0.17 0.06 0.40 -0.75 4.18 3.72 1jdcA1 ILE 315 HB -0.17 0.09 0.14 -0.04 1.89 1.91 1jdcA1 ILE 315 HG12 -0.15 -0.05 -0.03 -0.04 1.49 1.21 1jdcA1 ILE 315 HG13 -0.07 0.08 -0.01 -0.04 1.21 1.17 1jdcA1 ILE 315 HG23 -0.76 -0.01 -0.11 -0.04 0.93 0.02 1jdcA1 ILE 315 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1jdcA1 ARG 316 H -0.02 0.17 -0.17 -0.55 8.46 7.89 1jdcA1 ARG 316 HA 0.22 0.08 0.37 -0.75 4.34 4.26 1jdcA1 ARG 316 HB2 -0.13 0.01 0.00 -0.04 1.90 1.74 1jdcA1 ARG 316 HB3 -0.47 0.04 -0.10 -0.04 1.80 1.23 1jdcA1 ARG 316 HG2 -1.10 0.03 -0.00 -0.04 1.67 0.56 1jdcA1 ARG 316 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.53 1jdcA1 ARG 316 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 1jdcA1 ARG 316 HD3 -0.19 -0.01 -0.00 -0.04 3.22 2.98 1jdcA1 GLN 317 H 0.09 0.09 -0.31 -0.55 8.47 7.79 1jdcA1 GLN 317 HA 0.19 0.08 0.40 -0.75 4.36 4.28 1jdcA1 GLN 317 HB2 0.21 0.09 0.10 -0.04 2.15 2.50 1jdcA1 GLN 317 HB3 0.15 0.03 -0.05 -0.04 2.02 2.11 1jdcA1 GLN 317 HG2 -0.03 0.02 0.01 -0.04 2.40 2.37 1jdcA1 GLN 317 HG3 0.04 0.04 -0.02 -0.04 2.39 2.40 1jdcA1 GLN 317 HE21 -0.01 0.10 0.08 -0.04 6.97 7.10 1jdcA1 GLN 317 HE22 -0.02 -0.00 0.04 -0.04 7.69 7.66 1jdcA1 ALA 318 H 0.16 0.60 -0.14 -0.55 8.40 8.48 1jdcA1 ALA 318 HA 0.02 0.05 0.38 -0.75 4.34 4.04 1jdcA1 ALA 318 HB3 -0.31 0.02 0.06 -0.04 1.41 1.14 1jdcA1 TYR 319 H 0.14 0.43 -0.18 -0.55 8.29 8.13 1jdcA1 TYR 319 HA 0.02 0.02 0.48 -0.75 4.56 4.33 1jdcA1 TYR 319 HB2 0.20 0.06 0.09 -0.04 3.06 3.37 1jdcA1 TYR 319 HB3 0.06 0.04 -0.10 -0.04 2.98 2.94 1jdcA1 TYR 319 HD2 -0.09 0.10 -0.03 -0.04 7.15 7.09 1jdcA1 TYR 319 HE2 -0.38 0.01 0.05 -0.04 6.85 6.49 1jdcA1 ALA 320 H 0.33 0.50 -0.18 -0.55 8.40 8.50 1jdcA1 ALA 320 HA 0.05 0.04 0.30 -0.75 4.34 3.98 1jdcA1 ALA 320 HB3 0.23 0.00 0.00 -0.04 1.41 1.60 1jdcA1 TYR 321 H 0.33 0.37 -0.46 -0.55 8.29 7.98 1jdcA1 TYR 321 HA 0.15 0.08 0.38 -0.75 4.56 4.41 1jdcA1 TYR 321 HB2 0.44 -0.02 -0.01 -0.04 3.06 3.43 1jdcA1 TYR 321 HB3 0.19 0.04 0.07 -0.04 2.98 3.24 1jdcA1 TYR 321 HD2 0.10 -0.03 -0.15 -0.04 7.15 7.03 1jdcA1 TYR 321 HE2 0.21 -0.04 -0.16 -0.04 6.85 6.82 1jdcA1 ILE 322 H 0.04 0.47 -0.04 -0.55 8.25 8.17 1jdcA1 ILE 322 HA -0.23 0.10 0.40 -0.75 4.18 3.69 1jdcA1 ILE 322 HB -0.02 -0.03 -0.10 -0.04 1.89 1.70 1jdcA1 ILE 322 HG12 -0.06 0.05 0.06 -0.04 1.49 1.50 1jdcA1 ILE 322 HG13 0.09 0.15 -0.15 -0.04 1.21 1.26 1jdcA1 ILE 322 HG23 -0.11 0.00 -0.08 -0.04 0.93 0.70 1jdcA1 ILE 322 HD13 0.06 -0.09 -0.16 -0.04 0.88 0.64 1jdcA1 LEU 323 H 0.03 0.44 -0.34 -0.55 8.37 7.96 1jdcA1 LEU 323 HA -0.00 0.13 0.42 -0.75 4.35 4.14 1jdcA1 LEU 323 HB2 0.04 0.31 0.05 -0.04 1.64 2.00 1jdcA1 LEU 323 HB3 -0.04 -0.02 -0.12 -0.04 1.64 1.42 1jdcA1 LEU 323 HG -0.04 0.04 -0.14 -0.04 1.64 1.47 1jdcA1 LEU 323 HD13 0.10 -0.00 -0.19 -0.04 0.93 0.79 1jdcA1 LEU 323 HD23 0.06 -0.05 -0.09 -0.04 0.89 0.77 1jdcA1 THR 324 H -0.06 0.27 -0.43 -0.55 8.28 7.51 1jdcA1 THR 324 HA -0.03 0.15 0.74 -0.75 4.39 4.50 1jdcA1 THR 324 HB 0.01 -0.09 0.00 -0.04 4.32 4.20 1jdcA1 THR 324 HG23 -0.01 -0.05 -0.11 -0.04 1.22 1.01 1jdcA1 SER 325 H -0.15 0.21 -0.30 -0.55 8.46 7.67 1jdcA1 SER 325 HA -0.07 0.11 0.72 -0.75 4.49 4.49 1jdcA1 SER 325 HB2 -0.16 -0.00 0.02 -0.04 3.95 3.76 1jdcA1 SER 325 HB3 -0.35 -0.14 -0.13 -0.04 3.93 3.28 1jdcA1 PRO 326 HA 0.03 0.23 0.43 -0.51 4.44 4.61 1jdcA1 PRO 326 HB2 0.09 0.00 0.02 -0.04 2.28 2.35 1jdcA1 PRO 326 HB3 0.07 0.05 -0.01 -0.04 2.02 2.09 1jdcA1 PRO 326 HG2 0.07 0.04 0.01 -0.04 2.03 2.12 1jdcA1 PRO 326 HG3 0.03 0.08 -0.17 -0.04 2.03 1.93 1jdcA1 PRO 326 HD2 0.02 0.01 0.04 -0.04 3.68 3.72 1jdcA1 PRO 326 HD3 -0.02 0.04 0.10 -0.04 3.65 3.72 1jdcA1 GLY 327 H 0.09 0.39 0.33 -0.55 8.43 8.70 1jdcA1 GLY 327 HA2 0.14 0.08 0.44 -0.51 4.01 4.15 1jdcA1 GLY 327 HA3 0.11 -0.13 0.59 -0.51 4.01 4.07 1jdcA1 THR 328 H 0.14 0.44 0.30 -0.55 8.28 8.61 1jdcA1 THR 328 HA 0.08 0.38 0.82 -0.75 4.39 4.91 1jdcA1 THR 328 HB 0.21 -0.16 0.13 -0.04 4.32 4.45 1jdcA1 THR 328 HG23 0.05 0.05 -0.23 -0.04 1.22 1.05 1jdcA1 PRO 329 HA 0.15 0.01 0.55 -0.51 4.44 4.65 1jdcA1 PRO 329 HB2 0.13 -0.11 -0.22 -0.04 2.28 2.04 1jdcA1 PRO 329 HB3 0.06 0.21 -0.20 -0.04 2.02 2.04 1jdcA1 PRO 329 HG2 0.08 -0.12 0.07 -0.04 2.03 2.02 1jdcA1 PRO 329 HG3 0.04 0.20 -0.02 -0.04 2.03 2.20 1jdcA1 PRO 329 HD2 0.05 0.35 0.28 -0.04 3.68 4.32 1jdcA1 PRO 329 HD3 0.05 0.42 0.08 -0.04 3.65 4.15 1jdcA1 VAL 330 H 0.25 0.38 0.22 -0.55 8.24 8.54 1jdcA1 VAL 330 HA 0.30 0.26 0.84 -0.75 4.13 4.78 1jdcA1 VAL 330 HB 0.44 -0.06 0.11 -0.04 2.12 2.56 1jdcA1 VAL 330 HG13 0.54 -0.06 -0.27 -0.04 0.97 1.14 1jdcA1 VAL 330 HG23 0.41 0.03 -0.26 -0.04 0.95 1.09 1jdcA1 VAL 331 H 0.30 0.90 0.33 -0.55 8.24 9.22 1jdcA1 VAL 331 HA 0.52 0.06 0.95 -0.75 4.13 4.90 1jdcA1 VAL 331 HB 0.34 0.08 0.07 -0.04 2.12 2.57 1jdcA1 VAL 331 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.83 1jdcA1 VAL 331 HG23 0.33 0.05 -0.18 -0.04 0.95 1.11 1jdcA1 TYR 332 H 0.62 0.12 0.18 -0.55 8.29 8.66 1jdcA1 TYR 332 HA 0.10 0.10 0.61 -0.75 4.56 4.61 1jdcA1 TYR 332 HB2 0.33 0.16 0.18 -0.04 3.06 3.68 1jdcA1 TYR 332 HB3 0.39 -0.12 0.14 -0.04 2.98 3.35 1jdcA1 TYR 332 HD2 -0.19 0.01 0.03 -0.04 7.15 6.96 1jdcA1 TYR 332 HE2 0.03 0.10 -0.04 -0.04 6.85 6.90 1jdcA1 TRP 333 H -0.11 0.35 0.30 -0.55 7.97 7.95 1jdcA1 TRP 333 HA -0.14 0.14 0.32 -0.75 4.62 4.19 1jdcA1 TRP 333 HB2 -0.17 0.35 0.20 -0.04 3.23 3.57 1jdcA1 TRP 333 HB3 -0.44 -0.13 -0.04 -0.04 3.23 2.58 1jdcA1 TRP 333 HD1 -0.08 -0.10 -0.35 -0.04 7.22 6.65 1jdcA1 TRP 333 HE1 0.28 0.04 -0.17 -0.04 10.20 10.31 1jdcA1 TRP 333 HE3 0.08 0.07 -0.06 -0.04 7.59 7.64 1jdcA1 TRP 333 HZ2 -0.09 0.02 -0.10 -0.04 7.44 7.22 1jdcA1 TRP 333 HZ3 -0.03 0.07 -0.09 -0.04 7.13 7.04 1jdcA1 TRP 333 HH2 -0.35 0.06 -0.11 -0.04 7.19 6.74 1jdcA1 ASP 334 H -0.88 0.13 -0.15 -0.55 8.40 6.94 1jdcA1 ASP 334 HA -0.54 0.04 0.43 -0.75 4.63 3.81 1jdcA1 ASP 334 HB2 -1.17 0.02 -0.04 -0.04 2.71 1.48 1jdcA1 ASP 334 HB3 -3.36 0.06 -0.18 -0.04 2.70 -0.83 1jdcA1 HIS 335 H -0.14 0.22 -0.26 -0.55 8.41 7.69 1jdcA1 HIS 335 HA 0.60 0.08 0.40 -0.75 4.63 4.96 1jdcA1 HIS 335 HB2 0.13 0.11 0.07 -0.04 3.26 3.53 1jdcA1 HIS 335 HB3 0.08 0.03 -0.03 -0.04 3.20 3.24 1jdcA1 HIS 335 HD2 0.51 0.04 -0.04 -0.04 6.97 7.44 1jdcA1 HIS 335 HE1 0.22 -0.03 -0.05 -0.04 7.75 7.85 1jdcA1 MET 336 H -0.19 0.39 -0.25 -0.55 8.47 7.88 1jdcA1 MET 336 HA -0.24 -0.00 0.29 -0.75 4.52 3.82 1jdcA1 MET 336 HB2 -0.31 -0.02 -0.05 -0.04 2.15 1.73 1jdcA1 MET 336 HB3 -0.85 0.12 0.07 -0.04 2.03 1.32 1jdcA1 MET 336 HG2 -0.78 0.07 -0.11 -0.04 2.63 1.77 1jdcA1 MET 336 HG3 -1.72 -0.00 -0.21 -0.04 2.56 0.59 1jdcA1 MET 336 HE3 -0.08 0.02 -0.03 -0.04 2.10 1.97 1jdcA1 TYR 337 H -0.57 0.49 0.07 -0.55 8.29 7.73 1jdcA1 TYR 337 HA -0.20 0.22 1.00 -0.75 4.56 4.83 1jdcA1 TYR 337 HB2 -0.99 -0.00 -0.03 -0.04 3.06 1.99 1jdcA1 TYR 337 HB3 -0.31 0.02 0.01 -0.04 2.98 2.66 1jdcA1 TYR 337 HD2 -1.45 -0.01 -0.06 -0.04 7.15 5.59 1jdcA1 TYR 337 HE2 -0.42 0.03 -0.11 -0.04 6.85 6.32 1jdcA1 ASP 338 H -0.27 0.22 0.08 -0.55 8.40 7.88 1jdcA1 ASP 338 HA -0.01 0.28 1.02 -0.75 4.63 5.16 1jdcA1 ASP 338 HB2 -0.91 0.00 0.12 -0.04 2.71 1.87 1jdcA1 ASP 338 HB3 -0.39 -0.00 -0.04 -0.04 2.70 2.23 1jdcA1 TRP 339 H 0.05 0.48 0.13 -0.55 7.97 8.08 1jdcA1 TRP 339 HA 0.05 0.28 0.93 -0.75 4.62 5.12 1jdcA1 TRP 339 HB2 0.34 -0.01 0.05 -0.04 3.23 3.57 1jdcA1 TRP 339 HB3 0.27 0.00 0.13 -0.04 3.23 3.59 1jdcA1 TRP 339 HD1 0.06 0.19 -0.17 -0.04 7.22 7.26 1jdcA1 TRP 339 HE1 0.04 -0.00 -0.13 -0.04 10.20 10.07 1jdcA1 TRP 339 HE3 0.14 -0.01 -0.27 -0.04 7.59 7.41 1jdcA1 TRP 339 HZ2 0.10 -0.03 -0.41 -0.04 7.44 7.05 1jdcA1 TRP 339 HZ3 -0.13 -0.04 -0.14 -0.04 7.13 6.79 1jdcA1 TRP 339 HH2 0.29 0.14 -0.55 -0.04 7.19 7.03 1jdcA1 GLY 340 H 0.09 0.10 -0.34 -0.55 8.43 7.73 1jdcA1 GLY 340 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 1jdcA1 GLY 340 HA3 -0.08 0.14 0.45 -0.51 4.01 4.01 1jdcA1 TYR 341 H 0.18 0.56 0.05 -0.55 8.29 8.53 1jdcA1 TYR 341 HA 0.09 0.16 0.78 -0.75 4.56 4.84 1jdcA1 TYR 341 HB2 0.08 0.14 -0.09 -0.04 3.06 3.16 1jdcA1 TYR 341 HB3 0.09 -0.08 0.06 -0.04 2.98 3.01 1jdcA1 TYR 341 HD2 0.21 -0.01 -0.03 -0.04 7.15 7.28 1jdcA1 TYR 341 HE2 0.14 -0.03 -0.03 -0.04 6.85 6.89 1jdcA1 GLY 342 H 0.01 0.09 -0.15 -0.55 8.43 7.83 1jdcA1 GLY 342 HA2 -0.12 0.07 0.40 -0.51 4.01 3.86 1jdcA1 GLY 342 HA3 -0.05 0.15 0.35 -0.51 4.01 3.95 1jdcA1 ASP 343 H 0.02 0.13 -0.13 -0.55 8.40 7.87 1jdcA1 ASP 343 HA -0.00 0.13 0.37 -0.75 4.63 4.38 1jdcA1 ASP 343 HB2 0.03 -0.02 0.03 -0.04 2.71 2.71 1jdcA1 ASP 343 HB3 0.03 0.06 -0.03 -0.04 2.70 2.71 1jdcA1 PHE 344 H 0.18 0.06 -0.36 -0.55 8.34 7.67 1jdcA1 PHE 344 HA -0.01 0.07 0.48 -0.75 4.62 4.41 1jdcA1 PHE 344 HB2 0.04 -0.03 0.08 -0.04 3.15 3.19 1jdcA1 PHE 344 HB3 0.08 0.10 0.12 -0.04 3.06 3.31 1jdcA1 PHE 344 HD2 0.05 0.01 -0.04 -0.04 7.28 7.26 1jdcA1 PHE 344 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 1jdcA1 PHE 344 HZ 0.06 0.05 -0.09 -0.04 7.32 7.29 1jdcA1 ILE 345 H 0.03 0.64 -0.02 -0.55 8.25 8.35 1jdcA1 ILE 345 HA -0.31 0.00 0.44 -0.75 4.18 3.56 1jdcA1 ILE 345 HB -0.13 0.06 0.05 -0.04 1.89 1.82 1jdcA1 ILE 345 HG12 -0.42 -0.02 -0.06 -0.04 1.49 0.96 1jdcA1 ILE 345 HG13 -0.02 0.01 0.00 -0.04 1.21 1.16 1jdcA1 ILE 345 HG23 -0.14 0.01 -0.16 -0.04 0.93 0.60 1jdcA1 ILE 345 HD13 -0.43 -0.04 -0.22 -0.04 0.88 0.14 1jdcA1 ARG 346 H -0.10 0.69 -0.03 -0.55 8.46 8.46 1jdcA1 ARG 346 HA -0.16 0.18 0.41 -0.75 4.34 4.01 1jdcA1 ARG 346 HB2 -0.06 0.02 0.15 -0.04 1.90 1.97 1jdcA1 ARG 346 HB3 -0.07 0.00 -0.07 -0.04 1.80 1.62 1jdcA1 ARG 346 HG2 -0.08 0.13 0.09 -0.04 1.67 1.77 1jdcA1 ARG 346 HG3 -0.06 -0.04 0.05 -0.04 1.67 1.58 1jdcA1 ARG 346 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1jdcA1 ARG 346 HD3 -0.02 0.04 -0.04 -0.04 3.22 3.16 1jdcA1 GLN 347 H -0.13 0.29 -0.44 -0.55 8.47 7.64 1jdcA1 GLN 347 HA -0.09 0.03 0.38 -0.75 4.36 3.93 1jdcA1 GLN 347 HB2 -0.09 0.12 0.20 -0.04 2.15 2.34 1jdcA1 GLN 347 HB3 -0.21 0.02 0.06 -0.04 2.02 1.86 1jdcA1 GLN 347 HG2 -0.08 0.02 -0.01 -0.04 2.40 2.29 1jdcA1 GLN 347 HG3 -0.05 -0.02 0.05 -0.04 2.39 2.34 1jdcA1 GLN 347 HE21 0.06 -0.10 0.01 -0.04 6.97 6.89 1jdcA1 GLN 347 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1jdcA1 LEU 348 H -0.30 0.38 -0.06 -0.55 8.37 7.84 1jdcA1 LEU 348 HA -0.16 -0.01 0.45 -0.75 4.35 3.88 1jdcA1 LEU 348 HB2 -0.30 0.04 0.12 -0.04 1.64 1.46 1jdcA1 LEU 348 HB3 -0.17 0.04 -0.07 -0.04 1.64 1.40 1jdcA1 LEU 348 HG -0.69 0.03 -0.02 -0.04 1.64 0.92 1jdcA1 LEU 348 HD13 -0.60 -0.02 -0.25 -0.04 0.93 0.02 1jdcA1 LEU 348 HD23 -0.16 0.00 -0.08 -0.04 0.89 0.61 1jdcA1 ILE 349 H -0.18 0.68 -0.15 -0.55 8.25 8.05 1jdcA1 ILE 349 HA -0.12 0.05 0.39 -0.75 4.18 3.74 1jdcA1 ILE 349 HB -0.22 0.14 0.16 -0.04 1.89 1.92 1jdcA1 ILE 349 HG12 -0.20 -0.02 -0.05 -0.04 1.49 1.18 1jdcA1 ILE 349 HG13 -0.20 -0.02 -0.01 -0.04 1.21 0.94 1jdcA1 ILE 349 HG23 -0.22 -0.00 -0.04 -0.04 0.93 0.62 1jdcA1 ILE 349 HD13 -0.62 -0.03 -0.16 -0.04 0.88 0.03 1jdcA1 GLN 350 H -0.12 0.49 -0.17 -0.55 8.47 8.13 1jdcA1 GLN 350 HA -0.08 0.06 0.41 -0.75 4.36 4.01 1jdcA1 GLN 350 HB2 -0.07 0.08 0.13 -0.04 2.15 2.26 1jdcA1 GLN 350 HB3 -0.05 -0.08 0.02 -0.04 2.02 1.86 1jdcA1 GLN 350 HG2 -0.06 -0.02 0.04 -0.04 2.40 2.32 1jdcA1 GLN 350 HG3 -0.09 0.19 0.09 -0.04 2.39 2.54 1jdcA1 GLN 350 HE21 -0.04 -0.11 -0.06 -0.04 6.97 6.72 1jdcA1 GLN 350 HE22 -0.06 0.08 -0.08 -0.04 7.69 7.58 1jdcA1 VAL 351 H -0.08 0.50 -0.19 -0.55 8.24 7.92 1jdcA1 VAL 351 HA -0.03 -0.03 0.47 -0.75 4.13 3.78 1jdcA1 VAL 351 HB -0.07 0.14 0.15 -0.04 2.12 2.29 1jdcA1 VAL 351 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1jdcA1 VAL 351 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.82 1jdcA1 ARG 352 H -0.07 0.73 -0.03 -0.55 8.46 8.55 1jdcA1 ARG 352 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 1jdcA1 ARG 352 HB2 -0.05 0.18 0.17 -0.04 1.90 2.17 1jdcA1 ARG 352 HB3 -0.06 0.08 0.19 -0.04 1.80 1.96 1jdcA1 ARG 352 HG2 -0.03 -0.00 -0.20 -0.04 1.67 1.40 1jdcA1 ARG 352 HG3 -0.03 -0.07 0.04 -0.04 1.67 1.57 1jdcA1 ARG 352 HD2 -0.03 0.04 0.04 -0.04 3.22 3.23 1jdcA1 ARG 352 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.05 1jdcA1 ARG 353 H -0.06 0.55 -0.18 -0.55 8.46 8.22 1jdcA1 ARG 353 HA -0.04 0.07 0.46 -0.75 4.34 4.08 1jdcA1 ARG 353 HB2 -0.06 0.16 0.21 -0.04 1.90 2.17 1jdcA1 ARG 353 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.64 1jdcA1 ARG 353 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.57 1jdcA1 ARG 353 HG3 -0.04 -0.04 0.08 -0.04 1.67 1.63 1jdcA1 ARG 353 HD2 -0.07 0.10 0.06 -0.04 3.22 3.27 1jdcA1 ARG 353 HD3 -0.07 0.05 0.04 -0.04 3.22 3.20 1jdcA1 ALA 354 H -0.03 0.66 -0.00 -0.55 8.40 8.48 1jdcA1 ALA 354 HA -0.02 0.02 0.44 -0.75 4.34 4.02 1jdcA1 ALA 354 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1jdcA1 ALA 355 H -0.02 0.56 -0.23 -0.55 8.40 8.17 1jdcA1 ALA 355 HA -0.00 -0.03 0.47 -0.75 4.34 4.03 1jdcA1 ALA 355 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1jdcA1 GLY 356 H -0.02 0.38 -0.44 -0.55 8.43 7.81 1jdcA1 GLY 356 HA2 -0.01 0.18 0.32 -0.51 4.01 3.98 1jdcA1 GLY 356 HA3 -0.01 -0.15 0.50 -0.51 4.01 3.84 1jdcA1 VAL 357 H -0.01 0.51 0.05 -0.55 8.24 8.23 1jdcA1 VAL 357 HA 0.00 -0.05 0.59 -0.75 4.13 3.92 1jdcA1 VAL 357 HB -0.01 0.04 0.07 -0.04 2.12 2.18 1jdcA1 VAL 357 HG13 -0.01 0.04 -0.35 -0.04 0.97 0.61 1jdcA1 VAL 357 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 1jdcA1 ARG 358 H 0.01 0.07 0.23 -0.55 8.46 8.22 1jdcA1 ARG 358 HA -0.01 0.29 0.67 -0.75 4.34 4.54 1jdcA1 ARG 358 HB2 -0.04 -0.05 0.15 -0.04 1.90 1.92 1jdcA1 ARG 358 HB3 -0.03 0.12 0.00 -0.04 1.80 1.85 1jdcA1 ARG 358 HG2 0.00 0.09 0.04 -0.04 1.67 1.76 1jdcA1 ARG 358 HG3 0.01 -0.17 0.00 -0.04 1.67 1.47 1jdcA1 ARG 358 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 1jdcA1 ARG 358 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1jdcA1 ALA 359 H -0.03 0.84 0.36 -0.55 8.40 9.03 1jdcA1 ALA 359 HA 0.07 0.17 0.52 -0.75 4.34 4.35 1jdcA1 ALA 359 HB3 0.09 -0.00 0.17 -0.04 1.41 1.62 1jdcA1 ASP 360 H 0.07 0.07 -0.23 -0.55 8.40 7.77 1jdcA1 ASP 360 HA 0.12 0.19 0.90 -0.75 4.63 5.09 1jdcA1 ASP 360 HB2 0.11 -0.06 0.15 -0.04 2.71 2.88 1jdcA1 ASP 360 HB3 0.18 -0.04 0.02 -0.04 2.70 2.82 1jdcA1 SER 361 H 0.05 0.34 -0.19 -0.55 8.46 8.10 1jdcA1 SER 361 HA 0.03 -0.01 0.43 -0.75 4.49 4.18 1jdcA1 SER 361 HB2 0.02 0.09 0.05 -0.04 3.95 4.06 1jdcA1 SER 361 HB3 0.02 0.14 0.01 -0.04 3.93 4.05 1jdcA1 ALA 362 H 0.03 0.15 0.29 -0.55 8.40 8.32 1jdcA1 ALA 362 HA 0.03 0.12 0.66 -0.75 4.34 4.40 1jdcA1 ALA 362 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 1jdcA1 ILE 363 H -0.01 0.27 0.22 -0.55 8.25 8.19 1jdcA1 ILE 363 HA -0.11 0.28 0.94 -0.75 4.18 4.53 1jdcA1 ILE 363 HB -0.06 0.08 -0.10 -0.04 1.89 1.77 1jdcA1 ILE 363 HG12 -1.07 -0.08 -0.32 -0.04 1.49 -0.02 1jdcA1 ILE 363 HG13 -0.36 0.04 -0.06 -0.04 1.21 0.79 1jdcA1 ILE 363 HG23 0.06 0.02 0.00 -0.04 0.93 0.97 1jdcA1 ILE 363 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.67 1jdcA1 SER 364 H -0.24 0.58 0.37 -0.55 8.46 8.63 1jdcA1 SER 364 HA -0.17 0.17 0.93 -0.75 4.49 4.68 1jdcA1 SER 364 HB2 -0.24 -0.06 0.02 -0.04 3.95 3.63 1jdcA1 SER 364 HB3 -0.13 -0.00 0.13 -0.04 3.93 3.88 1jdcA1 PHE 365 H -0.04 0.19 0.22 -0.55 8.34 8.15 1jdcA1 PHE 365 HA -0.13 0.27 1.01 -0.75 4.62 5.02 1jdcA1 PHE 365 HB2 -0.09 -0.04 0.13 -0.04 3.15 3.11 1jdcA1 PHE 365 HB3 -0.07 0.05 0.09 -0.04 3.06 3.09 1jdcA1 PHE 365 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.22 1jdcA1 PHE 365 HE2 0.12 0.13 -0.06 -0.04 7.38 7.53 1jdcA1 PHE 365 HZ 0.21 0.02 -0.08 -0.04 7.32 7.42 1jdcA1 HIS 366 H 0.08 0.68 0.30 -0.55 8.41 8.92 1jdcA1 HIS 366 HA 0.09 0.08 0.81 -0.75 4.63 4.86 1jdcA1 HIS 366 HB2 0.10 -0.02 0.05 -0.04 3.26 3.35 1jdcA1 HIS 366 HB3 0.15 -0.06 0.05 -0.04 3.20 3.29 1jdcA1 HIS 366 HD2 -0.01 -0.03 -0.45 -0.04 6.97 6.44 1jdcA1 HIS 366 HE1 -0.01 0.05 -0.06 -0.04 7.75 7.68 1jdcA1 SER 367 H 0.12 0.14 0.17 -0.55 8.46 8.34 1jdcA1 SER 367 HA 0.07 0.30 0.95 -0.75 4.49 5.06 1jdcA1 SER 367 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1jdcA1 SER 367 HB3 0.03 0.04 0.00 -0.04 3.93 3.97 1jdcA1 GLY 368 H 0.05 0.06 -0.01 -0.55 8.43 7.99 1jdcA1 GLY 368 HA2 -0.16 0.13 0.47 -0.51 4.01 3.94 1jdcA1 GLY 368 HA3 -0.34 -0.00 0.33 -0.51 4.01 3.49 1jdcA1 TYR 369 H 0.11 0.19 -0.50 -0.55 8.29 7.55 1jdcA1 TYR 369 HA -0.01 0.14 0.79 -0.75 4.56 4.73 1jdcA1 TYR 369 HB2 0.01 0.10 -0.16 -0.04 3.06 2.97 1jdcA1 TYR 369 HB3 -0.00 -0.16 -0.03 -0.04 2.98 2.74 1jdcA1 TYR 369 HD2 0.00 0.01 -0.21 -0.04 7.15 6.90 1jdcA1 TYR 369 HE2 -0.04 0.02 -0.09 -0.04 6.85 6.70 1jdcA1 SER 370 H 0.10 -0.03 0.11 -0.55 8.46 8.10 1jdcA1 SER 370 HA -0.00 0.16 0.56 -0.75 4.49 4.46 1jdcA1 SER 370 HB2 -0.02 0.01 0.18 -0.04 3.95 4.08 1jdcA1 SER 370 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1jdcA1 GLY 371 H -0.06 -0.00 0.20 -0.55 8.43 8.02 1jdcA1 GLY 371 HA2 -0.16 -0.15 0.34 -0.51 4.01 3.53 1jdcA1 GLY 371 HA3 -0.09 0.31 0.31 -0.51 4.01 4.04 1jdcA1 LEU 372 H -0.13 0.59 0.21 -0.55 8.37 8.50 1jdcA1 LEU 372 HA -0.04 0.14 0.75 -0.75 4.35 4.44 1jdcA1 LEU 372 HB2 -0.38 -0.01 -0.25 -0.04 1.64 0.95 1jdcA1 LEU 372 HB3 -0.19 -0.08 0.11 -0.04 1.64 1.44 1jdcA1 LEU 372 HG -0.31 -0.02 -0.09 -0.04 1.64 1.17 1jdcA1 LEU 372 HD13 0.21 0.01 -0.34 -0.04 0.93 0.77 1jdcA1 LEU 372 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1jdcA1 VAL 373 H 0.13 0.32 0.17 -0.55 8.24 8.31 1jdcA1 VAL 373 HA 0.11 0.43 1.01 -0.75 4.13 4.93 1jdcA1 VAL 373 HB 0.05 0.05 0.20 -0.04 2.12 2.38 1jdcA1 VAL 373 HG13 0.07 0.02 -0.25 -0.04 0.97 0.77 1jdcA1 VAL 373 HG23 0.03 -0.03 -0.10 -0.04 0.95 0.81 1jdcA1 ALA 374 H 0.13 0.68 0.36 -0.55 8.40 9.03 1jdcA1 ALA 374 HA -0.05 0.25 0.99 -0.75 4.34 4.78 1jdcA1 ALA 374 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29 1jdcA1 THR 375 H -0.03 0.57 0.32 -0.55 8.28 8.58 1jdcA1 THR 375 HA 0.08 0.28 1.11 -0.75 4.39 5.10 1jdcA1 THR 375 HB 0.12 -0.07 0.14 -0.04 4.32 4.48 1jdcA1 THR 375 HG23 0.09 0.00 -0.16 -0.04 1.22 1.11 1jdcA1 VAL 376 H 0.05 0.74 0.32 -0.55 8.24 8.80 1jdcA1 VAL 376 HA -0.02 0.27 1.05 -0.75 4.13 4.67 1jdcA1 VAL 376 HB 0.02 -0.10 0.15 -0.04 2.12 2.15 1jdcA1 VAL 376 HG13 -0.01 0.12 -0.09 -0.04 0.97 0.96 1jdcA1 VAL 376 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 1jdcA1 SER 377 H 0.01 0.82 0.28 -0.55 8.46 9.03 1jdcA1 SER 377 HA 0.04 0.07 0.96 -0.75 4.49 4.80 1jdcA1 SER 377 HB2 0.02 -0.10 0.27 -0.04 3.95 4.10 1jdcA1 SER 377 HB3 0.02 0.07 0.03 -0.04 3.93 4.01 1jdcA1 GLY 378 H 0.03 0.36 0.33 -0.55 8.43 8.60 1jdcA1 GLY 378 HA2 0.01 0.04 0.47 -0.51 4.01 4.02 1jdcA1 GLY 378 HA3 0.01 0.24 0.24 -0.51 4.01 4.00 1jdcA1 SER 379 H 0.00 0.59 0.33 -0.55 8.46 8.84 1jdcA1 SER 379 HA 0.01 0.01 0.49 -0.75 4.49 4.25 1jdcA1 SER 379 HB2 0.00 -0.08 0.15 -0.04 3.95 3.98 1jdcA1 SER 379 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 1jdcA1 GLN 380 H -0.00 0.37 -0.17 -0.55 8.47 8.12 1jdcA1 GLN 380 HA -0.01 0.09 0.81 -0.75 4.36 4.50 1jdcA1 GLN 380 HB2 -0.01 0.05 -0.20 -0.04 2.15 1.95 1jdcA1 GLN 380 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1jdcA1 GLN 380 HG2 -0.01 -0.12 -0.28 -0.04 2.40 1.95 1jdcA1 GLN 380 HG3 -0.01 0.08 -0.08 -0.04 2.39 2.34 1jdcA1 GLN 380 HE21 -0.01 -0.09 0.01 -0.04 6.97 6.84 1jdcA1 GLN 380 HE22 -0.01 0.09 -0.14 -0.04 7.69 7.59 1jdcA1 GLN 381 H 0.00 0.43 0.19 -0.55 8.47 8.54 1jdcA1 GLN 381 HA -0.02 0.13 0.83 -0.75 4.36 4.54 1jdcA1 GLN 381 HB2 0.01 -0.03 -0.05 -0.04 2.15 2.03 1jdcA1 GLN 381 HB3 -0.01 -0.09 0.11 -0.04 2.02 1.98 1jdcA1 GLN 381 HG2 -0.02 0.07 -0.11 -0.04 2.40 2.29 1jdcA1 GLN 381 HG3 -0.01 -0.00 -0.42 -0.04 2.39 1.92 1jdcA1 GLN 381 HE21 -0.01 -0.07 -0.13 -0.04 6.97 6.73 1jdcA1 GLN 381 HE22 -0.01 -0.00 -0.10 -0.04 7.69 7.53 1jdcA1 THR 382 H -0.01 0.07 0.24 -0.55 8.28 8.03 1jdcA1 THR 382 HA 0.06 0.26 1.06 -0.75 4.39 5.02 1jdcA1 THR 382 HB 0.11 -0.10 0.06 -0.04 4.32 4.35 1jdcA1 THR 382 HG23 0.18 0.01 -0.18 -0.04 1.22 1.20 1jdcA1 LEU 383 H 0.10 0.82 0.46 -0.55 8.37 9.21 1jdcA1 LEU 383 HA 0.23 0.31 1.11 -0.75 4.35 5.24 1jdcA1 LEU 383 HB2 0.07 0.01 0.16 -0.04 1.64 1.84 1jdcA1 LEU 383 HB3 0.10 -0.02 0.03 -0.04 1.64 1.71 1jdcA1 LEU 383 HG 0.05 0.02 -0.14 -0.04 1.64 1.52 1jdcA1 LEU 383 HD13 0.02 0.04 -0.06 -0.04 0.93 0.88 1jdcA1 LEU 383 HD23 0.08 0.00 -0.11 -0.04 0.89 0.82 1jdcA1 VAL 384 H 0.26 0.58 0.34 -0.55 8.24 8.87 1jdcA1 VAL 384 HA 0.06 0.28 0.96 -0.75 4.13 4.67 1jdcA1 VAL 384 HB -0.05 -0.10 0.10 -0.04 2.12 2.03 1jdcA1 VAL 384 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.62 1jdcA1 VAL 384 HG23 -0.44 0.01 -0.18 -0.04 0.95 0.30 1jdcA1 VAL 385 H 0.12 0.86 0.37 -0.55 8.24 9.04 1jdcA1 VAL 385 HA 0.11 0.24 1.05 -0.75 4.13 4.77 1jdcA1 VAL 385 HB 0.13 -0.00 0.07 -0.04 2.12 2.28 1jdcA1 VAL 385 HG13 0.16 -0.01 -0.22 -0.04 0.97 0.86 1jdcA1 VAL 385 HG23 0.08 0.00 -0.25 -0.04 0.95 0.74 1jdcA1 ALA 386 H 0.06 0.75 0.29 -0.55 8.40 8.95 1jdcA1 ALA 386 HA 0.08 0.28 1.01 -0.75 4.34 4.96 1jdcA1 ALA 386 HB3 0.17 -0.03 -0.05 -0.04 1.41 1.46 1jdcA1 LEU 387 H 0.00 0.78 0.28 -0.55 8.37 8.88 1jdcA1 LEU 387 HA -0.02 0.33 1.06 -0.75 4.35 4.96 1jdcA1 LEU 387 HB2 -0.13 -0.04 0.15 -0.04 1.64 1.57 1jdcA1 LEU 387 HB3 -0.09 -0.06 0.06 -0.04 1.64 1.52 1jdcA1 LEU 387 HG 0.08 -0.04 -0.35 -0.04 1.64 1.30 1jdcA1 LEU 387 HD13 0.21 0.02 -0.13 -0.04 0.93 0.98 1jdcA1 LEU 387 HD23 0.11 0.00 -0.03 -0.04 0.89 0.93 1jdcA1 ASN 388 H -0.04 0.77 0.37 -0.55 8.53 9.07 1jdcA1 ASN 388 HA -0.04 0.05 0.37 -0.75 4.76 4.39 1jdcA1 ASN 388 HB2 -0.15 0.03 -0.12 -0.04 2.88 2.59 1jdcA1 ASN 388 HB3 -0.09 -0.03 0.26 -0.04 2.79 2.89 1jdcA1 ASN 388 HD21 -0.06 0.02 0.04 -0.04 7.03 6.99 1jdcA1 ASN 388 HD22 -0.11 -0.05 0.05 -0.04 7.74 7.59 1jdcA1 SER 389 H -0.01 0.21 -0.28 -0.55 8.46 7.83 1jdcA1 SER 389 HA 0.01 0.11 0.54 -0.75 4.49 4.40 1jdcA1 SER 389 HB2 0.01 0.13 -0.22 -0.04 3.95 3.83 1jdcA1 SER 389 HB3 0.03 -0.03 -0.19 -0.04 3.93 3.70 1jdcA1 ASP 390 H 0.07 0.09 0.08 -0.55 8.40 8.08 1jdcA1 ASP 390 HA 0.04 0.21 0.50 -0.75 4.63 4.63 1jdcA1 ASP 390 HB2 0.06 0.04 0.12 -0.04 2.71 2.89 1jdcA1 ASP 390 HB3 0.04 0.01 0.03 -0.04 2.70 2.73 1jdcA1 LEU 391 H 0.03 -0.01 -0.53 -0.55 8.37 7.31 1jdcA1 LEU 391 HA -0.27 -0.03 0.29 -0.75 4.35 3.59 1jdcA1 LEU 391 HB2 -0.29 0.00 -0.08 -0.04 1.64 1.23 1jdcA1 LEU 391 HB3 -0.04 0.06 -0.16 -0.04 1.64 1.46 1jdcA1 LEU 391 HG -0.34 -0.06 -0.37 -0.04 1.64 0.83 1jdcA1 LEU 391 HD13 -0.99 0.00 -0.13 -0.04 0.93 -0.22 1jdcA1 LEU 391 HD23 -0.17 0.01 -0.31 -0.04 0.89 0.38 1jdcA1 GLY 392 H -0.15 0.02 0.13 -0.55 8.43 7.89 1jdcA1 GLY 392 HA2 0.00 0.17 0.56 -0.51 4.01 4.24 1jdcA1 GLY 392 HA3 -0.04 -0.02 0.33 -0.51 4.01 3.76 1jdcA1 ASN 393 H -0.26 0.17 0.13 -0.55 8.53 8.02 1jdcA1 ASN 393 HA -0.58 0.22 0.49 -0.75 4.76 4.14 1jdcA1 ASN 393 HB2 -0.31 0.01 0.06 -0.04 2.88 2.60 1jdcA1 ASN 393 HB3 -0.14 0.18 -0.17 -0.04 2.79 2.62 1jdcA1 ASN 393 HD21 -0.09 0.04 -0.07 -0.04 7.03 6.87 1jdcA1 ASN 393 HD22 -0.08 0.07 -0.21 -0.04 7.74 7.48 1jdcA1 PRO 394 HA -0.86 0.08 0.33 -0.51 4.44 3.48 1jdcA1 PRO 394 HB2 -1.64 0.13 -0.14 -0.04 2.28 0.60 1jdcA1 PRO 394 HB3 -1.33 0.05 -0.01 -0.04 2.02 0.69 1jdcA1 PRO 394 HG2 -0.70 0.04 0.01 -0.04 2.03 1.34 1jdcA1 PRO 394 HG3 -1.73 0.07 -0.06 -0.04 2.03 0.27 1jdcA1 PRO 394 HD2 -0.90 0.13 0.17 -0.04 3.68 3.04 1jdcA1 PRO 394 HD3 -3.03 0.20 0.05 -0.04 3.65 0.83 1jdcA1 GLY 395 H -0.41 0.10 -0.25 -0.55 8.43 7.32 1jdcA1 GLY 395 HA2 -0.15 0.44 0.45 -0.51 4.01 4.23 1jdcA1 GLY 395 HA3 -0.15 0.00 0.24 -0.51 4.01 3.59 1jdcA1 GLN 396 H -0.31 0.38 -0.44 -0.55 8.47 7.55 1jdcA1 GLN 396 HA -0.10 0.08 0.40 -0.75 4.36 3.99 1jdcA1 GLN 396 HB2 -0.32 0.11 0.05 -0.04 2.15 1.95 1jdcA1 GLN 396 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.90 1jdcA1 GLN 396 HG2 -0.02 0.04 0.03 -0.04 2.40 2.40 1jdcA1 GLN 396 HG3 -0.13 -0.05 0.01 -0.04 2.39 2.19 1jdcA1 GLN 396 HE21 0.20 0.02 0.03 -0.04 6.97 7.18 1jdcA1 GLN 396 HE22 0.16 0.05 0.01 -0.04 7.69 7.87 1jdcA1 VAL 397 H -0.34 0.41 -0.33 -0.55 8.24 7.43 1jdcA1 VAL 397 HA -0.23 0.11 0.74 -0.75 4.13 4.00 1jdcA1 VAL 397 HB -0.46 -0.09 -0.14 -0.04 2.12 1.39 1jdcA1 VAL 397 HG13 -0.60 0.01 -0.16 -0.04 0.97 0.19 1jdcA1 VAL 397 HG23 -0.40 -0.01 -0.10 -0.04 0.95 0.40 1jdcA1 ALA 398 H -0.27 0.45 0.16 -0.55 8.40 8.20 1jdcA1 ALA 398 HA -0.04 0.09 0.77 -0.75 4.34 4.40 1jdcA1 ALA 398 HB3 -0.10 0.01 -0.18 -0.04 1.41 1.10 1jdcA1 SER 399 H 0.05 0.12 0.10 -0.55 8.46 8.19 1jdcA1 SER 399 HA 0.05 0.13 0.71 -0.75 4.49 4.63 1jdcA1 SER 399 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 1jdcA1 SER 399 HB3 0.02 0.01 0.04 -0.04 3.93 3.95 1jdcA1 GLY 400 H 0.05 0.09 0.15 -0.55 8.43 8.17 1jdcA1 GLY 400 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.76 1jdcA1 GLY 400 HA3 -0.08 0.25 0.78 -0.51 4.01 4.44 1jdcA1 SER 401 H -0.14 0.14 0.14 -0.55 8.46 8.05 1jdcA1 SER 401 HA -0.02 0.04 0.55 -0.75 4.49 4.30 1jdcA1 SER 401 HB2 -0.07 -0.03 0.15 -0.04 3.95 3.95 1jdcA1 SER 401 HB3 -0.12 0.01 0.12 -0.04 3.93 3.90 1jdcA1 PHE 402 H 0.10 0.15 0.18 -0.55 8.34 8.23 1jdcA1 PHE 402 HA 0.04 0.28 0.76 -0.75 4.62 4.94 1jdcA1 PHE 402 HB2 -0.18 -0.08 -0.03 -0.04 3.15 2.82 1jdcA1 PHE 402 HB3 -0.02 -0.01 -0.13 -0.04 3.06 2.87 1jdcA1 PHE 402 HD2 0.01 0.04 -0.45 -0.04 7.28 6.83 1jdcA1 PHE 402 HE2 -0.01 0.11 -0.54 -0.04 7.38 6.90 1jdcA1 PHE 402 HZ -0.02 0.02 -0.29 -0.04 7.32 6.99 1jdcA1 SER 403 H 0.25 0.60 0.32 -0.55 8.46 9.09 1jdcA1 SER 403 HA 0.19 0.07 0.82 -0.75 4.49 4.81 1jdcA1 SER 403 HB2 0.08 0.08 0.09 -0.04 3.95 4.17 1jdcA1 SER 403 HB3 0.07 -0.01 0.06 -0.04 3.93 4.01 1jdcA1 GLU 404 H 0.19 0.10 0.16 -0.55 8.60 8.50 1jdcA1 GLU 404 HA -0.12 0.05 0.61 -0.75 4.29 4.08 1jdcA1 GLU 404 HB2 0.09 -0.05 0.16 -0.04 2.09 2.26 1jdcA1 GLU 404 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 1jdcA1 GLU 404 HG2 -0.31 0.11 -0.03 -0.04 2.34 2.07 1jdcA1 GLU 404 HG3 -0.19 -0.02 0.04 -0.04 2.34 2.12 1jdcA1 ALA 405 H -0.18 0.77 0.58 -0.55 8.40 9.03 1jdcA1 ALA 405 HA -0.02 0.17 0.83 -0.75 4.34 4.56 1jdcA1 ALA 405 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.28 1jdcA1 VAL 406 H -0.20 0.43 0.40 -0.55 8.24 8.31 1jdcA1 VAL 406 HA -0.05 0.15 0.70 -0.75 4.13 4.17 1jdcA1 VAL 406 HB -0.09 -0.07 -0.01 -0.04 2.12 1.92 1jdcA1 VAL 406 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.87 1jdcA1 VAL 406 HG23 -0.08 0.03 -0.26 -0.04 0.95 0.59 1jdcA1 ASN 407 H -0.02 0.21 -0.00 -0.55 8.53 8.16 1jdcA1 ASN 407 HA -0.13 0.28 0.75 -0.75 4.76 4.90 1jdcA1 ASN 407 HB2 -0.16 0.09 -0.08 -0.04 2.88 2.68 1jdcA1 ASN 407 HB3 -0.06 -0.02 0.10 -0.04 2.79 2.77 1jdcA1 ASN 407 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 1jdcA1 ASN 407 HD22 -0.08 0.02 0.02 -0.04 7.74 7.65 1jdcA1 ALA 408 H -0.02 0.75 0.30 -0.55 8.40 8.88 1jdcA1 ALA 408 HA -0.02 0.18 0.87 -0.75 4.34 4.61 1jdcA1 ALA 408 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 1jdcA1 SER 409 H -0.07 0.22 0.18 -0.55 8.46 8.24 1jdcA1 SER 409 HA -0.05 0.11 0.36 -0.75 4.49 4.14 1jdcA1 SER 409 HB2 -0.06 -0.01 -0.51 -0.04 3.95 3.33 1jdcA1 SER 409 HB3 -0.04 0.01 0.25 -0.04 3.93 4.11 1jdcA1 ASN 410 H -0.03 0.11 -0.14 -0.55 8.53 7.92 1jdcA1 ASN 410 HA -0.02 0.06 0.26 -0.75 4.76 4.31 1jdcA1 ASN 410 HB2 -0.02 0.45 0.42 -0.04 2.88 3.69 1jdcA1 ASN 410 HB3 -0.01 0.03 0.28 -0.04 2.79 3.04 1jdcA1 ASN 410 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.97 1jdcA1 ASN 410 HD22 -0.01 0.02 0.03 -0.04 7.74 7.73 1jdcA1 GLY 411 H -0.03 0.13 -0.29 -0.55 8.43 7.69 1jdcA1 GLY 411 HA2 -0.05 0.02 0.21 -0.51 4.01 3.69 1jdcA1 GLY 411 HA3 -0.01 0.19 0.57 -0.51 4.01 4.25 1jdcA1 GLN 412 H -0.03 0.09 -0.70 -0.55 8.47 7.29 1jdcA1 GLN 412 HA -0.02 0.04 0.43 -0.75 4.36 4.06 1jdcA1 GLN 412 HB2 -0.03 0.15 0.18 -0.04 2.15 2.41 1jdcA1 GLN 412 HB3 -0.03 -0.13 0.10 -0.04 2.02 1.92 1jdcA1 GLN 412 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.31 1jdcA1 GLN 412 HG3 -0.02 0.12 0.02 -0.04 2.39 2.47 1jdcA1 GLN 412 HE21 -0.02 -0.08 0.07 -0.04 6.97 6.90 1jdcA1 GLN 412 HE22 -0.03 0.34 0.18 -0.04 7.69 8.14 1jdcA1 VAL 413 H -0.03 0.45 -0.20 -0.55 8.24 7.91 1jdcA1 VAL 413 HA 0.01 0.22 0.91 -0.75 4.13 4.51 1jdcA1 VAL 413 HB 0.04 -0.16 -0.02 -0.04 2.12 1.94 1jdcA1 VAL 413 HG13 0.21 0.01 -0.23 -0.04 0.97 0.92 1jdcA1 VAL 413 HG23 0.06 -0.02 -0.28 -0.04 0.95 0.67 1jdcA1 ARG 414 H -0.08 0.61 0.20 -0.55 8.46 8.64 1jdcA1 ARG 414 HA -0.34 0.22 0.89 -0.75 4.34 4.36 1jdcA1 ARG 414 HB2 -0.38 0.01 0.07 -0.04 1.90 1.56 1jdcA1 ARG 414 HB3 -1.27 -0.00 0.03 -0.04 1.80 0.51 1jdcA1 ARG 414 HG2 -0.28 -0.05 0.07 -0.04 1.67 1.37 1jdcA1 ARG 414 HG3 -0.14 0.01 -0.39 -0.04 1.67 1.10 1jdcA1 ARG 414 HD2 -0.06 -0.04 -0.05 -0.04 3.22 3.04 1jdcA1 ARG 414 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 1jdcA1 VAL 415 H -0.48 0.51 0.33 -0.55 8.24 8.05 1jdcA1 VAL 415 HA -0.08 0.41 1.04 -0.75 4.13 4.75 1jdcA1 VAL 415 HB -0.10 -0.14 0.08 -0.04 2.12 1.92 1jdcA1 VAL 415 HG13 0.03 0.04 -0.08 -0.04 0.97 0.92 1jdcA1 VAL 415 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.64 1jdcA1 TRP 416 H 0.32 0.63 0.44 -0.55 7.97 8.81 1jdcA1 TRP 416 HA 0.08 0.16 1.12 -0.75 4.62 5.23 1jdcA1 TRP 416 HB2 -0.03 -0.05 0.03 -0.04 3.23 3.14 1jdcA1 TRP 416 HB3 0.26 0.01 -0.02 -0.04 3.23 3.43 1jdcA1 TRP 416 HD1 0.07 -0.01 -0.45 -0.04 7.22 6.78 1jdcA1 TRP 416 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.11 1jdcA1 TRP 416 HE3 -0.12 0.12 -0.15 -0.04 7.59 7.40 1jdcA1 TRP 416 HZ2 -0.05 0.09 -0.07 -0.04 7.44 7.37 1jdcA1 TRP 416 HZ3 -0.11 0.00 -0.30 -0.04 7.13 6.68 1jdcA1 TRP 416 HH2 -0.09 0.10 -0.25 -0.04 7.19 6.91 1jdcA1 ARG 417 H 0.36 0.59 0.39 -0.55 8.46 9.25 1jdcA1 ARG 417 HA 0.26 0.43 1.04 -0.75 4.34 5.31 1jdcA1 ARG 417 HB2 0.06 0.07 -0.00 -0.04 1.90 1.99 1jdcA1 ARG 417 HB3 0.10 -0.03 -0.18 -0.04 1.80 1.65 1jdcA1 ARG 417 HG2 0.11 -0.01 0.11 -0.04 1.67 1.84 1jdcA1 ARG 417 HG3 0.04 0.09 -0.18 -0.04 1.67 1.58 1jdcA1 ARG 417 HD2 0.02 0.05 -0.09 -0.04 3.22 3.17 1jdcA1 ARG 417 HD3 0.03 -0.05 -0.09 -0.04 3.22 3.07 1jdcA1 SER 418 H -0.06 0.42 0.24 -0.55 8.46 8.51 1jdcA1 SER 418 HA -0.78 0.32 0.35 -0.75 4.49 3.63 1jdcA1 SER 418 HB2 -0.29 0.02 0.16 -0.04 3.95 3.80 1jdcA1 SER 418 HB3 -0.36 0.01 0.17 -0.04 3.93 3.71