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 1n59_1_P 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 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 V N 1.246 121.184 119.914 0.040 0.000 2.834 3 V HA 0.551 4.673 4.120 0.002 0.000 0.301 3 V C 0.018 176.135 176.094 0.038 0.000 1.066 3 V CA -0.305 62.029 62.300 0.057 0.000 1.052 3 V CB 1.233 33.099 31.823 0.072 0.000 1.021 3 V HN 0.634 nan 8.190 nan 0.000 0.480 4 Y N 4.759 124.926 120.300 -0.223 0.000 2.326 4 Y HA 0.397 4.947 4.550 0.001 0.000 0.324 4 Y C 0.697 176.346 175.900 -0.419 0.000 1.291 4 Y CA -1.032 56.837 58.100 -0.384 0.000 1.348 4 Y CB 0.916 39.000 38.460 -0.626 0.000 1.294 4 Y HN 0.635 nan 8.280 nan 0.000 0.525 5 N N 4.996 123.046 118.700 -1.083 0.000 2.602 5 N HA 0.103 4.844 4.740 0.002 0.000 0.238 5 N C -1.276 173.630 175.510 -1.007 0.000 1.084 5 N CA 0.079 52.641 53.050 -0.812 0.000 0.952 5 N CB -0.312 37.839 38.487 -0.559 0.000 1.244 5 N HN 0.414 nan 8.380 nan 0.000 0.512 6 F N 1.072 120.797 119.950 -0.376 0.000 2.506 6 F HA 0.169 4.697 4.527 0.001 0.000 0.351 6 F C 1.463 177.191 175.800 -0.121 0.000 1.136 6 F CA -0.379 57.529 58.000 -0.155 0.000 1.298 6 F CB 0.534 39.535 39.000 0.002 0.000 1.145 6 F HN 0.285 nan 8.300 nan 0.000 0.593 7 A N 1.210 124.124 122.820 0.156 0.000 2.242 7 A HA 0.646 4.967 4.320 0.002 0.000 0.304 7 A C -0.086 177.550 177.584 0.087 0.000 1.100 7 A CA -0.343 51.746 52.037 0.086 0.000 0.860 7 A CB 0.312 19.368 19.000 0.092 0.000 1.168 7 A HN 0.735 nan 8.150 nan 0.000 0.503 8 T N -0.947 113.638 114.554 0.052 0.000 2.922 8 T HA 0.637 4.989 4.350 0.002 0.000 0.285 8 T C 0.228 174.951 174.700 0.038 0.000 1.005 8 T CA -0.483 61.639 62.100 0.038 0.000 1.061 8 T CB 0.512 69.393 68.868 0.023 0.000 1.007 8 T HN 0.496 nan 8.240 nan 0.000 0.502 9 M N 0.000 119.617 119.600 0.028 0.000 2.572 9 M HA 0.000 4.481 4.480 0.002 0.000 0.227 9 M CA 0.000 55.315 55.300 0.024 0.000 0.988 9 M CB 0.000 32.611 32.600 0.018 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411