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 1e4x_1_P DATA FIRST_RESID 1 DATA SEQUENCE VVSHFND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 V N 1.319 121.232 119.914 -0.001 0.000 3.141 2 V HA 0.796 4.915 4.120 -0.001 0.000 0.312 2 V C 0.950 177.025 176.094 -0.031 0.000 1.157 2 V CA 0.114 62.414 62.300 -0.000 0.000 1.041 2 V CB 1.903 33.734 31.823 0.014 0.000 1.071 2 V HN 0.965 nan 8.190 nan 0.000 0.441 3 S N -0.833 114.840 115.700 -0.046 0.000 2.501 3 S HA 0.220 4.689 4.470 -0.001 0.000 0.220 3 S C 0.348 174.609 174.600 -0.565 0.000 0.997 3 S CA 0.505 58.558 58.200 -0.244 0.000 0.919 3 S CB -0.597 62.491 63.200 -0.186 0.000 0.778 3 S HN 0.968 nan 8.310 nan 0.000 0.523 4 H N -0.579 118.496 119.070 0.009 0.000 2.930 4 H HA 0.437 4.994 4.556 0.002 0.000 0.371 4 H C 0.403 175.722 175.328 -0.015 0.000 1.169 4 H CA -0.911 55.154 56.048 0.029 0.000 1.157 4 H CB 0.735 30.475 29.762 -0.037 0.000 1.789 4 H HN 0.086 nan 8.280 nan 0.000 0.547 5 F N 0.974 120.982 119.950 0.096 0.000 2.202 5 F HA -0.189 4.336 4.527 -0.003 0.000 0.301 5 F C 1.329 177.162 175.800 0.056 0.000 1.082 5 F CA 1.252 59.285 58.000 0.054 0.000 1.313 5 F CB -0.307 38.716 39.000 0.039 0.000 1.024 5 F HN 0.488 nan 8.300 nan 0.000 0.495 6 N N -0.313 117.703 118.700 -1.140 0.000 2.268 6 N HA 0.002 4.742 4.740 -0.001 0.000 0.204 6 N C -0.471 174.837 175.510 -0.337 0.000 1.124 6 N CA -0.035 52.538 53.050 -0.794 0.000 0.838 6 N CB -0.772 37.096 38.487 -1.032 0.000 0.994 6 N HN 0.293 nan 8.380 nan 0.000 0.489 7 D N 0.000 120.287 120.400 -0.188 0.000 6.856 7 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 7 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 7 D CB 0.000 40.805 40.800 0.009 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683