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 1mtq_16_A DATA FIRST_RESID 1 DATA SEQUENCE IRDXccSNPA cRVNNXHVc 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 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 1 I C 0.000 176.114 176.117 -0.005 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 1 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 2 R N 0.235 120.732 120.500 -0.006 0.000 2.302 2 R HA 0.151 4.487 4.340 -0.007 0.000 0.187 2 R C 0.609 176.903 176.300 -0.009 0.000 0.904 2 R CA -0.467 55.629 56.100 -0.007 0.000 1.105 2 R CB -0.057 30.239 30.300 -0.008 0.000 1.239 2 R HN -0.040 8.227 8.270 -0.005 0.000 0.620 6 c N 1.850 120.445 118.600 -0.007 0.000 2.453 6 c HA -0.282 4.285 4.570 -0.005 0.000 0.277 6 c C 0.837 174.927 174.090 -0.000 0.000 1.262 6 c CA 1.722 58.048 56.329 -0.005 0.000 1.718 6 c CB 0.429 42.934 42.510 -0.008 0.000 2.031 6 c HN 0.056 8.167 8.230 -0.009 0.113 0.480 7 S N -1.309 114.391 115.700 -0.001 0.000 2.406 7 S HA -0.069 4.402 4.470 0.002 0.000 0.224 7 S C -0.407 174.194 174.600 0.002 0.000 1.030 7 S CA 1.572 59.773 58.200 0.001 0.000 0.958 7 S CB 0.365 63.565 63.200 0.000 0.000 0.811 7 S HN -0.347 7.961 8.310 -0.002 0.000 0.489 8 N N 3.569 122.270 118.700 0.001 0.000 2.417 8 N HA 0.068 4.809 4.740 0.001 0.000 0.272 8 N C -0.819 174.693 175.510 0.003 0.000 1.304 8 N CA -1.162 51.889 53.050 0.001 0.000 0.906 8 N CB 0.694 39.181 38.487 0.000 0.000 1.135 8 N HN -0.288 8.091 8.380 -0.001 0.000 0.483 9 P HA -0.141 4.282 4.420 0.006 0.000 0.216 9 P C 0.707 178.010 177.300 0.005 0.000 1.153 9 P CA 2.143 65.246 63.100 0.005 0.000 0.848 9 P CB 0.327 32.030 31.700 0.004 0.000 0.787 10 A N -2.181 120.641 122.820 0.004 0.000 1.877 10 A HA -0.256 4.066 4.320 0.004 0.000 0.216 10 A C 2.033 179.619 177.584 0.004 0.000 1.186 10 A CA 3.118 55.157 52.037 0.004 0.000 0.620 10 A CB -1.104 17.898 19.000 0.002 0.000 0.822 10 A HN -0.213 8.013 8.150 0.003 -0.075 0.443 11 c N -0.916 117.686 118.600 0.003 0.000 2.432 11 c HA -0.302 4.270 4.570 0.003 0.000 0.277 11 c C 1.729 175.822 174.090 0.005 0.000 1.249 11 c CA 3.282 59.613 56.329 0.003 0.000 1.725 11 c CB -1.958 40.552 42.510 0.000 0.000 2.028 11 c HN 0.181 8.807 8.230 0.002 -0.394 0.477 12 R N 0.266 120.770 120.500 0.007 0.000 2.105 12 R HA -0.264 4.207 4.340 0.013 -0.124 0.239 12 R C 1.311 177.620 176.300 0.015 0.000 1.135 12 R CA 3.178 59.285 56.100 0.012 0.000 0.967 12 R CB -0.163 30.144 30.300 0.012 0.000 0.861 12 R HN -0.238 8.035 8.270 0.005 0.000 0.442 13 V N -1.772 118.148 119.914 0.011 0.000 2.307 13 V HA -0.333 3.795 4.120 0.013 0.000 0.245 13 V C 1.803 177.903 176.094 0.011 0.000 1.045 13 V CA 2.999 65.305 62.300 0.011 0.000 1.024 13 V CB 0.075 31.903 31.823 0.008 0.000 0.651 13 V HN -0.182 8.002 8.190 0.009 0.011 0.449 14 N N -1.652 117.053 118.700 0.009 0.000 2.106 14 N HA -0.158 4.587 4.740 0.008 0.000 0.188 14 N C 0.243 175.760 175.510 0.011 0.000 1.029 14 N CA 2.294 55.349 53.050 0.009 0.000 0.848 14 N CB 0.547 39.037 38.487 0.006 0.000 1.007 14 N HN -0.414 7.971 8.380 0.008 0.000 0.423 18 V N 0.456 120.325 119.914 -0.075 0.000 2.407 18 V HA -0.242 3.799 4.120 -0.132 0.000 0.245 18 V C 0.689 176.695 176.094 -0.147 0.000 1.041 18 V CA 1.594 63.828 62.300 -0.110 0.000 1.040 18 V CB 0.668 32.464 31.823 -0.045 0.000 0.671 18 V HN 0.187 8.373 8.190 -0.006 0.000 0.455 19 c N 0.000 118.537 118.600 -0.104 0.000 2.653 19 c HA 0.000 4.521 4.570 -0.082 0.000 0.325 19 c CA 0.000 56.279 56.329 -0.083 0.000 1.963 19 c CB 0.000 42.489 42.510 -0.034 0.000 2.134 19 c HN 0.000 8.191 8.230 -0.065 0.000 0.568