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 1s7q_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVYNFATM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 V N 1.298 121.225 119.914 0.021 0.000 2.881 3 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 3 V C 0.223 176.301 176.094 -0.027 0.000 1.070 3 V CA -0.317 61.998 62.300 0.025 0.000 1.074 3 V CB 1.013 32.877 31.823 0.068 0.000 1.012 3 V HN 0.490 nan 8.190 nan 0.000 0.482 4 Y N 5.237 125.348 120.300 -0.314 0.000 2.379 4 Y HA 0.242 4.792 4.550 -0.000 0.000 0.337 4 Y C 0.877 176.426 175.900 -0.586 0.000 1.238 4 Y CA -0.547 57.253 58.100 -0.501 0.000 1.405 4 Y CB 0.491 38.485 38.460 -0.777 0.000 1.310 4 Y HN 0.659 nan 8.280 nan 0.000 0.569 5 N N 6.149 124.315 118.700 -0.889 0.000 2.469 5 N HA 0.100 4.840 4.740 -0.000 0.000 0.239 5 N C -1.227 173.759 175.510 -0.874 0.000 1.053 5 N CA 0.031 52.677 53.050 -0.674 0.000 0.937 5 N CB 0.076 38.289 38.487 -0.457 0.000 1.163 5 N HN 0.395 nan 8.380 nan 0.000 0.509 6 F N 1.066 120.859 119.950 -0.262 0.000 2.410 6 F HA 0.302 4.829 4.527 0.000 0.000 0.334 6 F C 1.335 177.087 175.800 -0.080 0.000 1.134 6 F CA -0.669 57.286 58.000 -0.075 0.000 1.227 6 F CB 0.590 39.629 39.000 0.064 0.000 1.194 6 F HN 0.305 nan 8.300 nan 0.000 0.571 7 A N 0.978 123.920 122.820 0.205 0.000 2.302 7 A HA 0.549 4.869 4.320 -0.000 0.000 0.285 7 A C -0.004 177.648 177.584 0.114 0.000 1.105 7 A CA -0.554 51.552 52.037 0.114 0.000 0.816 7 A CB 0.088 19.162 19.000 0.123 0.000 1.067 7 A HN 0.779 nan 8.150 nan 0.000 0.489 8 T N 0.390 114.984 114.554 0.066 0.000 2.898 8 T HA 0.508 4.858 4.350 -0.000 0.000 0.301 8 T C 0.437 175.165 174.700 0.048 0.000 1.049 8 T CA -0.182 61.948 62.100 0.049 0.000 1.095 8 T CB 0.171 69.057 68.868 0.030 0.000 0.976 8 T HN 0.514 nan 8.240 nan 0.000 0.539 9 M N 0.000 119.621 119.600 0.035 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.318 55.300 0.029 0.000 0.988 9 M CB 0.000 32.611 32.600 0.019 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411