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 1s7u_1_I DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATM 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 0.000 176.587 176.600 -0.022 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 A N 1.697 124.489 122.820 -0.047 0.000 2.272 2 A HA 0.509 4.829 4.320 -0.000 0.000 0.275 2 A C -0.286 177.261 177.584 -0.061 0.000 1.096 2 A CA -0.425 51.577 52.037 -0.059 0.000 0.822 2 A CB 0.987 19.935 19.000 -0.087 0.000 1.088 2 A HN 0.387 nan 8.150 nan 0.000 0.495 3 V N 0.121 120.011 119.914 -0.040 0.000 2.732 3 V HA 0.351 4.471 4.120 -0.000 0.000 0.297 3 V C -1.016 175.064 176.094 -0.023 0.000 1.060 3 V CA -0.164 62.141 62.300 0.008 0.000 1.038 3 V CB 0.780 32.623 31.823 0.033 0.000 1.003 3 V HN 0.650 nan 8.190 nan 0.000 0.481 4 Y N 5.010 125.334 120.300 0.041 0.000 2.326 4 Y HA 0.370 4.920 4.550 -0.000 0.000 0.337 4 Y C 0.874 176.821 175.900 0.077 0.000 1.023 4 Y CA 0.003 58.135 58.100 0.052 0.000 1.143 4 Y CB 0.794 39.290 38.460 0.061 0.000 1.183 4 Y HN 0.689 nan 8.280 nan 0.000 0.485 5 N N 2.698 121.541 118.700 0.238 0.000 2.503 5 N HA 0.068 4.808 4.740 -0.000 0.000 0.267 5 N C -0.129 175.527 175.510 0.244 0.000 1.214 5 N CA -0.438 52.731 53.050 0.197 0.000 0.959 5 N CB 0.805 39.366 38.487 0.123 0.000 1.142 5 N HN 0.495 nan 8.380 nan 0.000 0.455 6 F N 1.448 121.431 119.950 0.056 0.000 2.491 6 F HA 0.431 4.958 4.527 -0.000 0.000 0.223 6 F C 0.790 176.605 175.800 0.026 0.000 1.222 6 F CA -0.117 57.903 58.000 0.033 0.000 0.954 6 F CB -0.569 38.444 39.000 0.022 0.000 1.085 6 F HN 0.417 nan 8.300 nan 0.000 0.641 7 A N 0.760 123.621 122.820 0.068 0.000 2.462 7 A HA 0.376 4.696 4.320 -0.000 0.000 0.243 7 A C 0.171 177.771 177.584 0.026 0.000 1.076 7 A CA 0.143 52.166 52.037 -0.024 0.000 0.773 7 A CB -0.826 18.213 19.000 0.065 0.000 1.010 7 A HN 0.612 nan 8.150 nan 0.000 0.493 8 T N 1.316 115.867 114.554 -0.007 0.000 2.748 8 T HA 0.383 4.733 4.350 -0.000 0.000 0.304 8 T C 0.897 175.609 174.700 0.020 0.000 1.041 8 T CA -0.655 61.451 62.100 0.010 0.000 1.033 8 T CB 0.080 68.946 68.868 -0.002 0.000 0.995 8 T HN 0.506 nan 8.240 nan 0.000 0.536 9 M N 0.000 119.612 119.600 0.020 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.312 55.300 0.021 0.000 0.988 9 M CB 0.000 32.610 32.600 0.017 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411