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 1s7r_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAVYNLATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.618 176.600 0.029 0.000 0.988 1 K CA 0.000 56.304 56.287 0.029 0.000 0.838 1 K CB 0.000 32.513 32.500 0.022 0.000 1.064 2 A N -0.184 122.660 122.820 0.039 0.000 1.461 2 A HA 0.159 4.479 4.320 -0.000 0.000 0.209 2 A C -0.247 177.368 177.584 0.052 0.000 1.769 2 A CA 0.334 52.393 52.037 0.036 0.000 1.456 2 A CB 0.242 19.257 19.000 0.025 0.000 1.363 2 A HN 0.114 nan 8.150 nan 0.000 0.395 3 V N 0.015 119.964 119.914 0.057 0.000 3.170 3 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 3 V C -0.224 175.955 176.094 0.141 0.000 1.071 3 V CA -0.576 61.772 62.300 0.080 0.000 1.063 3 V CB 1.409 33.263 31.823 0.052 0.000 1.123 3 V HN 0.524 nan 8.190 nan 0.000 0.464 4 Y N 3.159 123.459 120.300 -0.000 0.000 2.320 4 Y HA 0.418 4.968 4.550 -0.000 0.000 0.324 4 Y C 0.758 176.658 175.900 -0.000 0.000 1.190 4 Y CA -1.223 56.877 58.100 -0.000 0.000 1.215 4 Y CB 0.857 39.317 38.460 -0.000 0.000 1.221 4 Y HN 0.687 nan 8.280 nan 0.000 0.486 5 N N 7.396 125.629 118.700 -0.778 0.000 2.508 5 N HA 0.119 4.858 4.740 -0.000 0.000 0.253 5 N C -0.896 174.078 175.510 -0.894 0.000 1.145 5 N CA 0.014 52.668 53.050 -0.660 0.000 0.973 5 N CB 0.377 38.585 38.487 -0.466 0.000 1.305 5 N HN 0.535 nan 8.380 nan 0.000 0.506 6 L N 1.573 122.534 121.223 -0.437 0.000 2.416 6 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 6 L C 1.115 177.898 176.870 -0.145 0.000 1.161 6 L CA -0.348 54.361 54.840 -0.218 0.000 0.845 6 L CB 0.456 42.485 42.059 -0.050 0.000 1.119 6 L HN 0.391 nan 8.230 nan 0.000 0.464 7 A N 2.373 125.163 122.820 -0.051 0.000 2.287 7 A HA 0.599 4.919 4.320 -0.000 0.000 0.273 7 A C 0.141 177.723 177.584 -0.003 0.000 1.091 7 A CA -0.438 51.590 52.037 -0.016 0.000 0.817 7 A CB 0.441 19.465 19.000 0.040 0.000 1.069 7 A HN 0.715 nan 8.150 nan 0.000 0.492 8 T N 0.219 114.771 114.554 -0.004 0.000 2.875 8 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 8 T C 0.262 174.967 174.700 0.008 0.000 0.995 8 T CA -0.468 61.632 62.100 -0.000 0.000 1.060 8 T CB 0.762 69.626 68.868 -0.006 0.000 0.967 8 T HN 0.522 nan 8.240 nan 0.000 0.476 9 M N 0.000 119.606 119.600 0.009 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.307 55.300 0.011 0.000 0.988 9 M CB 0.000 32.607 32.600 0.011 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411