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 1pd0_1_B DATA FIRST_RESID 234 DATA SEQUENCE TYNNSNPFMT 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 234 T HA 0.000 nan 4.350 nan 0.000 0.228 234 T C 0.000 174.764 174.700 0.107 0.000 1.109 234 T CA 0.000 62.132 62.100 0.054 0.000 1.349 234 T CB 0.000 68.879 68.868 0.018 0.000 0.612 235 Y N 4.907 125.200 120.300 -0.012 0.000 2.353 235 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 235 Y C -0.048 175.847 175.900 -0.009 0.000 0.972 235 Y CA -1.269 56.826 58.100 -0.008 0.000 1.157 235 Y CB 0.544 39.001 38.460 -0.005 0.000 1.157 235 Y HN 0.461 nan 8.280 nan 0.000 0.495 236 N N 6.016 124.523 118.700 -0.323 0.000 2.499 236 N HA 0.252 4.992 4.740 0.000 0.000 0.281 236 N C -1.086 174.129 175.510 -0.491 0.000 1.098 236 N CA -0.099 52.759 53.050 -0.321 0.000 0.979 236 N CB 0.793 39.174 38.487 -0.175 0.000 1.121 236 N HN 0.677 nan 8.380 nan 0.000 0.466 237 N N -0.355 118.164 118.700 -0.303 0.000 2.242 237 N HA 0.183 4.923 4.740 0.000 0.000 0.292 237 N C 0.407 175.847 175.510 -0.117 0.000 1.125 237 N CA -0.472 52.439 53.050 -0.231 0.000 0.783 237 N CB 1.662 40.044 38.487 -0.176 0.000 1.558 237 N HN 0.240 nan 8.380 nan 0.000 0.472 238 S N 0.454 116.108 115.700 -0.076 0.000 2.383 238 S HA -0.120 4.350 4.470 0.000 0.000 0.229 238 S C 0.839 175.433 174.600 -0.011 0.000 1.030 238 S CA 0.964 59.141 58.200 -0.039 0.000 1.002 238 S CB -0.250 62.937 63.200 -0.022 0.000 0.829 238 S HN 0.531 nan 8.310 nan 0.000 0.467 239 N N 2.067 120.771 118.700 0.006 0.000 2.422 239 N HA 0.138 4.878 4.740 0.000 0.000 0.264 239 N C -1.776 173.761 175.510 0.045 0.000 1.063 239 N CA -1.970 51.120 53.050 0.066 0.000 0.959 239 N CB 1.407 39.950 38.487 0.093 0.000 1.087 239 N HN 0.049 nan 8.380 nan 0.000 0.483 240 P HA -0.039 nan 4.420 nan 0.000 0.226 240 P C 0.359 177.523 177.300 -0.226 0.000 1.153 240 P CA 0.847 63.864 63.100 -0.137 0.000 0.777 240 P CB 0.022 31.579 31.700 -0.237 0.000 0.794 241 F N -1.184 118.763 119.950 -0.005 0.000 2.664 241 F HA 0.290 4.817 4.527 0.000 0.000 0.301 241 F C 1.226 177.032 175.800 0.010 0.000 1.126 241 F CA -0.471 57.531 58.000 0.003 0.000 1.373 241 F CB -0.458 38.543 39.000 0.003 0.000 1.042 241 F HN -0.142 nan 8.300 nan 0.000 0.535 242 M N 0.861 120.535 119.600 0.124 0.000 2.162 242 M HA 0.214 4.695 4.480 0.000 0.000 0.356 242 M C 0.541 176.898 176.300 0.095 0.000 1.303 242 M CA -0.000 55.361 55.300 0.102 0.000 1.116 242 M CB 0.203 32.843 32.600 0.068 0.000 1.632 242 M HN -0.039 nan 8.290 nan 0.000 0.469 243 T N 0.000 114.614 114.554 0.100 0.000 3.816 243 T HA 0.000 4.350 4.350 0.000 0.000 0.228 243 T CA 0.000 62.153 62.100 0.089 0.000 1.349 243 T CB 0.000 68.910 68.868 0.070 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658