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 1jpw_1_D DATA FIRST_RESID 13 DATA SEQUENCE GANDELISFK DEGXXXXXXX XXXXXXXDLA DVKSSLVN 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 13 G C 0.000 174.900 174.900 0.001 0.000 0.946 13 G CA 0.000 45.100 45.100 0.001 0.000 0.502 14 A N -0.785 122.035 122.820 0.001 0.000 3.420 14 A HA -0.184 4.136 4.320 0.000 0.000 0.226 14 A C 1.478 179.063 177.584 0.002 0.000 1.320 14 A CA 1.495 53.533 52.037 0.002 0.000 0.918 14 A CB -2.248 16.753 19.000 0.001 0.000 1.068 14 A HN 1.671 nan 8.150 nan 0.000 0.665 15 N N 0.461 119.163 118.700 0.002 0.000 2.081 15 N HA -0.218 4.522 4.740 0.000 0.000 0.193 15 N C -0.001 175.511 175.510 0.003 0.000 1.015 15 N CA 2.179 55.230 53.050 0.002 0.000 0.891 15 N CB -0.326 38.162 38.487 0.003 0.000 1.076 15 N HN 0.722 nan 8.380 nan 0.000 0.607 16 D N 1.735 122.138 120.400 0.005 0.000 2.450 16 D HA -0.014 4.626 4.640 0.000 0.000 0.247 16 D C 0.017 176.321 176.300 0.006 0.000 1.162 16 D CA 0.447 54.451 54.000 0.007 0.000 0.879 16 D CB 0.485 41.291 40.800 0.010 0.000 1.163 16 D HN 0.471 nan 8.370 nan 0.000 0.472 17 E N 1.808 122.010 120.200 0.004 0.000 2.283 17 E HA 0.464 4.814 4.350 0.000 0.000 0.271 17 E C -0.444 176.157 176.600 0.002 0.000 1.031 17 E CA -0.793 55.606 56.400 -0.001 0.000 0.868 17 E CB 1.179 30.874 29.700 -0.008 0.000 1.094 17 E HN 0.286 nan 8.360 nan 0.000 0.401 18 L N 1.804 123.025 121.223 -0.003 0.000 2.416 18 L HA 0.468 4.808 4.340 0.000 0.000 0.262 18 L C 0.115 176.960 176.870 -0.042 0.000 1.093 18 L CA -0.985 53.856 54.840 0.001 0.000 0.801 18 L CB 0.733 42.798 42.059 0.009 0.000 1.191 18 L HN 0.529 nan 8.230 nan 0.000 0.459 19 I N 0.066 120.599 120.570 -0.061 0.000 2.441 19 I HA 0.266 4.436 4.170 0.000 0.000 0.295 19 I C -0.331 175.541 176.117 -0.408 0.000 0.994 19 I CA -0.278 60.867 61.300 -0.258 0.000 1.144 19 I CB 1.931 39.737 38.000 -0.322 0.000 1.314 19 I HN 0.489 nan 8.210 nan 0.000 0.445 20 S N 5.615 121.034 115.700 -0.468 0.000 2.457 20 S HA 0.596 5.066 4.470 0.000 0.000 0.289 20 S C -0.724 173.559 174.600 -0.528 0.000 1.163 20 S CA -0.385 57.609 58.200 -0.344 0.000 1.078 20 S CB 0.315 63.412 63.200 -0.171 0.000 0.987 20 S HN 0.256 nan 8.310 nan 0.000 0.482 21 F N 1.491 121.441 119.950 -0.000 0.000 2.507 21 F HA 0.637 5.164 4.527 -0.000 0.000 0.325 21 F C 0.637 176.437 175.800 -0.000 0.000 1.116 21 F CA -0.796 57.204 58.000 -0.000 0.000 0.930 21 F CB 1.563 40.563 39.000 -0.000 0.000 1.146 21 F HN 0.494 nan 8.300 nan 0.000 0.447 22 K N 1.415 121.916 120.400 0.169 0.000 3.301 22 K HA 0.186 4.506 4.320 0.000 0.000 0.170 22 K C -0.817 175.831 176.600 0.079 0.000 1.061 22 K CA -0.531 55.814 56.287 0.097 0.000 0.807 22 K CB 0.175 32.706 32.500 0.051 0.000 0.889 22 K HN 0.672 nan 8.250 nan 0.000 0.564 23 D N 1.199 121.653 120.400 0.089 0.000 2.455 23 D HA 0.011 4.651 4.640 0.000 0.000 0.234 23 D C 0.607 176.929 176.300 0.036 0.000 1.224 23 D CA 0.111 54.145 54.000 0.058 0.000 0.999 23 D CB 0.789 41.619 40.800 0.050 0.000 1.072 23 D HN 0.629 nan 8.370 nan 0.000 0.514 24 E N 2.107 122.325 120.200 0.030 0.000 2.204 24 E HA 0.038 4.388 4.350 0.000 0.000 0.194 24 E C 0.895 177.504 176.600 0.015 0.000 0.989 24 E CA 0.585 56.998 56.400 0.021 0.000 0.824 24 E CB 0.164 29.875 29.700 0.018 0.000 0.756 24 E HN 0.740 nan 8.360 nan 0.000 0.477 41 L N -0.004 121.219 121.223 -0.000 0.000 2.616 41 L HA 0.439 4.779 4.340 0.000 0.000 0.229 41 L C 2.449 179.319 176.870 -0.000 0.000 1.110 41 L CA 0.542 55.382 54.840 -0.000 0.000 0.884 41 L CB 0.171 42.230 42.059 -0.000 0.000 1.115 41 L HN 0.263 nan 8.230 nan 0.000 0.481 42 A N 0.731 123.551 122.820 -0.000 0.000 1.908 42 A HA -0.246 4.074 4.320 0.000 0.000 0.218 42 A C 1.710 179.294 177.584 -0.000 0.000 1.181 42 A CA 2.292 54.329 52.037 -0.000 0.000 0.627 42 A CB -0.459 18.541 19.000 -0.000 0.000 0.818 42 A HN 0.371 nan 8.150 nan 0.000 0.445 43 D N -1.128 119.272 120.400 -0.000 0.000 2.317 43 D HA 0.047 4.687 4.640 0.000 0.000 0.211 43 D C 1.715 178.015 176.300 -0.000 0.000 0.966 43 D CA 0.664 54.664 54.000 -0.000 0.000 0.876 43 D CB 0.129 40.929 40.800 -0.001 0.000 0.927 43 D HN 0.236 nan 8.370 nan 0.000 0.519 44 V N 0.788 120.702 119.914 -0.000 0.000 2.407 44 V HA -0.169 3.951 4.120 0.000 0.000 0.245 44 V C 2.085 178.179 176.094 -0.000 0.000 1.041 44 V CA 1.398 63.697 62.300 -0.001 0.000 1.040 44 V CB -0.238 31.585 31.823 -0.001 0.000 0.671 44 V HN 0.160 nan 8.190 nan 0.000 0.455 45 K N 0.994 121.394 120.400 -0.000 0.000 2.062 45 K HA -0.115 4.205 4.320 0.000 0.000 0.205 45 K C 2.412 179.012 176.600 -0.000 0.000 1.051 45 K CA 1.650 57.937 56.287 -0.000 0.000 0.941 45 K CB -0.385 32.115 32.500 -0.000 0.000 0.719 45 K HN 0.610 nan 8.250 nan 0.000 0.440 46 S N 1.227 116.927 115.700 -0.000 0.000 2.382 46 S HA -0.150 4.320 4.470 0.000 0.000 0.228 46 S C 2.089 176.689 174.600 -0.000 0.000 1.027 46 S CA 1.594 59.794 58.200 -0.000 0.000 0.991 46 S CB -0.437 62.763 63.200 -0.000 0.000 0.823 46 S HN 0.316 nan 8.310 nan 0.000 0.469 47 S N 0.526 116.226 115.700 -0.000 0.000 2.603 47 S HA 0.233 4.703 4.470 0.000 0.000 0.220 47 S C 1.447 176.047 174.600 -0.000 0.000 0.967 47 S CA 0.083 58.282 58.200 -0.000 0.000 0.920 47 S CB -0.181 63.019 63.200 -0.000 0.000 0.773 47 S HN 0.373 nan 8.310 nan 0.000 0.529 48 L N 1.704 122.927 121.223 -0.000 0.000 2.416 48 L HA 0.317 4.657 4.340 0.000 0.000 0.216 48 L C 2.119 178.988 176.870 -0.000 0.000 1.098 48 L CA 0.950 55.789 54.840 -0.000 0.000 0.840 48 L CB 0.140 42.199 42.059 -0.000 0.000 0.981 48 L HN 0.351 nan 8.230 nan 0.000 0.462 49 V N -3.373 116.540 119.914 -0.000 0.000 2.581 49 V HA 0.346 4.466 4.120 0.000 0.000 0.240 49 V C 1.334 177.428 176.094 -0.000 0.000 1.054 49 V CA 0.695 62.995 62.300 -0.000 0.000 1.076 49 V CB -1.878 29.945 31.823 -0.000 0.000 0.748 49 V HN 0.413 nan 8.190 nan 0.000 0.474 50 N N 0.000 118.700 118.700 -0.000 0.000 0.000 50 N HA 0.000 4.740 4.740 0.000 0.000 0.000 50 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 50 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 50 N HN 0.000 nan 8.380 nan 0.000 0.000