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_F 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 0.030 0.000 0.988 1 K CA 0.000 56.306 56.287 0.031 0.000 0.838 1 K CB 0.000 32.518 32.500 0.031 0.000 1.064 2 A N 1.934 124.778 122.820 0.040 0.000 1.547 2 A HA 0.218 4.540 4.320 0.003 0.000 0.206 2 A C -0.455 177.160 177.584 0.052 0.000 1.773 2 A CA 0.520 52.579 52.037 0.036 0.000 1.530 2 A CB -0.018 18.997 19.000 0.025 0.000 1.435 2 A HN 0.496 nan 8.150 nan 0.000 0.420 3 V N 0.141 120.090 119.914 0.058 0.000 3.170 3 V HA 0.618 4.739 4.120 0.003 0.000 0.309 3 V C -0.181 176.000 176.094 0.145 0.000 1.071 3 V CA -0.555 61.794 62.300 0.082 0.000 1.063 3 V CB 1.408 33.263 31.823 0.053 0.000 1.123 3 V HN 0.560 nan 8.190 nan 0.000 0.464 4 Y N 3.206 123.506 120.300 -0.000 0.000 2.320 4 Y HA 0.419 4.969 4.550 -0.000 0.000 0.324 4 Y C 0.768 176.668 175.900 -0.000 0.000 1.190 4 Y CA -1.258 56.842 58.100 -0.000 0.000 1.215 4 Y CB 0.850 39.310 38.460 -0.000 0.000 1.221 4 Y HN 0.691 nan 8.280 nan 0.000 0.486 5 N N 7.377 125.643 118.700 -0.724 0.000 2.466 5 N HA 0.108 4.850 4.740 0.003 0.000 0.263 5 N C -0.861 174.112 175.510 -0.895 0.000 1.178 5 N CA 0.047 52.709 53.050 -0.646 0.000 0.983 5 N CB 0.324 38.537 38.487 -0.456 0.000 1.331 5 N HN 0.536 nan 8.380 nan 0.000 0.500 6 L N 1.552 122.510 121.223 -0.442 0.000 2.453 6 L HA 0.182 4.524 4.340 0.003 0.000 0.272 6 L C 1.121 177.898 176.870 -0.156 0.000 1.182 6 L CA -0.342 54.359 54.840 -0.232 0.000 0.858 6 L CB 0.445 42.471 42.059 -0.056 0.000 1.120 6 L HN 0.388 nan 8.230 nan 0.000 0.474 7 A N 2.383 125.165 122.820 -0.063 0.000 2.287 7 A HA 0.597 4.918 4.320 0.003 0.000 0.273 7 A C 0.139 177.718 177.584 -0.007 0.000 1.091 7 A CA -0.435 51.588 52.037 -0.023 0.000 0.817 7 A CB 0.447 19.467 19.000 0.033 0.000 1.069 7 A HN 0.715 nan 8.150 nan 0.000 0.492 8 T N 0.194 114.744 114.554 -0.007 0.000 2.875 8 T HA 0.604 4.956 4.350 0.003 0.000 0.284 8 T C 0.271 174.975 174.700 0.007 0.000 0.995 8 T CA -0.474 61.624 62.100 -0.002 0.000 1.060 8 T CB 0.756 69.620 68.868 -0.007 0.000 0.967 8 T HN 0.522 nan 8.240 nan 0.000 0.476 9 M N 0.000 119.605 119.600 0.008 0.000 2.572 9 M HA 0.000 4.482 4.480 0.003 0.000 0.227 9 M CA 0.000 55.306 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