REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE FLSLIPHAIN AVSALANHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 4.529 4.527 0.003 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 L N 2.463 123.828 121.223 0.236 0.000 2.369 2 L HA 0.095 4.500 4.340 0.109 0.000 0.279 2 L C -0.504 176.410 176.870 0.074 0.000 1.108 2 L CA 0.243 55.152 54.840 0.116 0.000 0.852 2 L CB 0.258 42.362 42.059 0.075 0.000 1.169 2 L HN -0.143 8.248 8.230 0.268 0.000 0.452 3 S N 3.293 119.030 115.700 0.061 0.000 2.566 3 S HA 0.314 4.805 4.470 0.036 0.000 0.298 3 S C -1.146 173.479 174.600 0.042 0.000 1.083 3 S CA -0.479 57.747 58.200 0.044 0.000 0.978 3 S CB 1.475 64.701 63.200 0.044 0.000 1.073 3 S HN 0.191 8.542 8.310 0.069 0.000 0.491 4 L N 4.615 125.862 121.223 0.040 0.000 3.519 4 L HA 0.261 4.646 4.340 0.074 0.000 0.323 4 L C -0.491 176.423 176.870 0.073 0.000 1.289 4 L CA 0.571 55.442 54.840 0.051 0.000 1.039 4 L CB 0.625 42.688 42.059 0.007 0.000 1.438 4 L HN 0.398 8.649 8.230 0.034 0.000 0.619 5 I N 1.626 122.231 120.570 0.058 0.000 2.233 5 I HA -0.132 4.062 4.170 0.041 0.000 0.243 5 I C -0.858 175.291 176.117 0.054 0.000 1.093 5 I CA 5.187 66.515 61.300 0.047 0.000 1.380 5 I CB -2.482 35.535 38.000 0.029 0.000 1.067 5 I HN -0.062 8.179 8.210 0.051 0.000 0.413 6 P HA -0.106 4.325 4.420 0.019 0.000 0.222 6 P C 0.772 178.096 177.300 0.040 0.000 1.153 6 P CA 2.404 65.526 63.100 0.037 0.000 0.798 6 P CB -0.392 31.326 31.700 0.029 0.000 0.796 7 H N -1.897 117.176 119.070 0.005 0.000 2.502 7 H HA -0.123 4.435 4.556 0.004 0.000 0.283 7 H C 1.203 176.533 175.328 0.004 0.000 1.015 7 H CA 2.827 58.878 56.048 0.005 0.000 1.298 7 H CB 0.329 30.095 29.762 0.007 0.000 1.411 7 H HN 0.197 8.569 8.280 0.200 0.028 0.556 8 A N -0.631 122.272 122.820 0.137 0.000 1.935 8 A HA -0.102 4.282 4.320 0.107 0.000 0.214 8 A C 1.804 179.412 177.584 0.039 0.000 1.178 8 A CA 2.503 54.592 52.037 0.086 0.000 0.640 8 A CB -0.142 18.896 19.000 0.063 0.000 0.825 8 A HN -0.744 7.350 8.150 0.128 0.133 0.447 9 I N -2.901 117.682 120.570 0.022 0.000 3.001 9 I HA -0.327 3.847 4.170 0.007 0.000 0.268 9 I C 1.273 177.380 176.117 -0.017 0.000 1.267 9 I CA 1.096 62.398 61.300 0.002 0.000 1.472 9 I CB -1.798 36.203 38.000 0.000 0.000 1.089 9 I HN -0.602 7.626 8.210 0.029 0.000 0.468 10 N N 1.398 120.075 118.700 -0.038 0.000 2.290 10 N HA -0.154 4.549 4.740 -0.061 0.000 0.179 10 N C 0.839 176.322 175.510 -0.045 0.000 1.016 10 N CA 3.008 56.016 53.050 -0.069 0.000 0.871 10 N CB 0.211 38.604 38.487 -0.156 0.000 0.987 10 N HN -0.377 7.814 8.380 -0.032 0.170 0.431 11 A N -1.059 121.750 122.820 -0.018 0.000 2.123 11 A HA -0.028 4.286 4.320 -0.009 0.000 0.214 11 A C 1.902 179.489 177.584 0.005 0.000 1.152 11 A CA 2.070 54.108 52.037 0.002 0.000 0.728 11 A CB -0.426 18.595 19.000 0.035 0.000 0.814 11 A HN -0.654 7.493 8.150 -0.005 0.000 0.464 12 V N -0.422 119.495 119.914 0.005 0.000 2.500 12 V HA -0.134 3.993 4.120 0.012 0.000 0.243 12 V C 1.031 177.125 176.094 0.001 0.000 1.039 12 V CA 2.433 64.737 62.300 0.007 0.000 1.053 12 V CB -0.285 31.544 31.823 0.010 0.000 0.695 12 V HN -0.626 7.531 8.190 0.004 0.035 0.463 13 S N -0.499 115.197 115.700 -0.008 0.000 2.469 13 S HA -0.223 4.243 4.470 -0.006 0.000 0.238 13 S C 0.985 175.575 174.600 -0.018 0.000 0.998 13 S CA 2.686 60.879 58.200 -0.012 0.000 0.957 13 S CB -0.202 62.987 63.200 -0.018 0.000 0.764 13 S HN -0.594 7.710 8.310 -0.010 0.000 0.514 14 A N -0.762 122.044 122.820 -0.023 0.000 1.911 14 A HA 0.021 4.311 4.320 -0.050 0.000 0.212 14 A C 2.006 179.573 177.584 -0.028 0.000 1.189 14 A CA 2.158 54.171 52.037 -0.040 0.000 0.639 14 A CB -0.214 18.757 19.000 -0.048 0.000 0.839 14 A HN -0.431 7.651 8.150 -0.019 0.057 0.449 15 L N -2.331 118.892 121.223 -0.000 0.000 2.261 15 L HA -0.290 4.085 4.340 0.057 0.000 0.216 15 L C 1.873 178.771 176.870 0.046 0.000 1.114 15 L CA 2.662 57.523 54.840 0.036 0.000 0.777 15 L CB -1.063 41.018 42.059 0.035 0.000 0.910 15 L HN -0.713 7.517 8.230 0.000 0.000 0.440 16 A N -0.824 122.010 122.820 0.023 0.000 1.978 16 A HA -0.378 3.959 4.320 0.028 0.000 0.220 16 A C 1.339 178.947 177.584 0.040 0.000 1.170 16 A CA 2.666 54.718 52.037 0.025 0.000 0.636 16 A CB -0.686 18.320 19.000 0.010 0.000 0.810 16 A HN -0.325 7.786 8.150 0.010 0.044 0.448 17 N N -3.936 114.784 118.700 0.034 0.000 2.354 17 N HA -0.149 4.623 4.740 0.053 0.000 0.179 17 N C -0.232 175.394 175.510 0.193 0.000 1.021 17 N CA 1.150 54.235 53.050 0.057 0.000 0.887 17 N CB 0.902 39.375 38.487 -0.023 0.000 0.974 17 N HN -0.516 7.748 8.380 0.007 0.120 0.437 18 H N 0.593 119.663 119.070 0.000 0.000 2.683 18 H HA 0.125 4.681 4.556 0.001 0.000 0.270 18 H C -0.850 174.479 175.328 0.001 0.000 1.201 18 H CA -1.121 54.928 56.048 0.001 0.000 1.277 18 H CB 0.570 30.333 29.762 0.001 0.000 1.400 18 H HN -0.781 7.460 8.280 0.163 0.137 0.504 19 G N 0.000 108.841 108.800 0.068 0.000 5.446 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 19 G CA 0.000 45.117 45.100 0.028 0.000 0.502 19 G HN 0.000 8.325 8.290 0.058 0.000 0.925