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 1ffo_1_C DATA FIRST_RESID 1 DATA SEQUENCE AAVYNFATM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 A N 1.617 124.452 122.820 0.026 0.000 2.351 2 A HA 0.667 4.991 4.320 0.007 0.000 0.257 2 A C 0.588 178.207 177.584 0.058 0.000 1.087 2 A CA -0.079 51.981 52.037 0.038 0.000 0.798 2 A CB 0.097 19.122 19.000 0.041 0.000 1.033 2 A HN 1.795 nan 8.150 nan 0.000 0.488 3 V N 0.270 120.219 119.914 0.059 0.000 3.185 3 V HA 0.136 4.261 4.120 0.007 0.000 0.305 3 V C -0.303 175.849 176.094 0.095 0.000 1.090 3 V CA 0.144 62.486 62.300 0.071 0.000 1.107 3 V CB 0.274 32.127 31.823 0.051 0.000 1.061 3 V HN 0.725 nan 8.190 nan 0.000 0.480 4 Y N 1.993 122.213 120.300 -0.133 0.000 2.322 4 Y HA 0.449 4.999 4.550 -0.000 0.000 0.324 4 Y C 0.100 175.729 175.900 -0.452 0.000 1.027 4 Y CA -1.281 56.674 58.100 -0.242 0.000 1.179 4 Y CB 0.855 39.164 38.460 -0.251 0.000 1.136 4 Y HN 0.706 nan 8.280 nan 0.000 0.449 5 N N 4.172 122.511 118.700 -0.603 0.000 2.381 5 N HA 0.115 4.859 4.740 0.007 0.000 0.241 5 N C -0.208 174.882 175.510 -0.699 0.000 1.279 5 N CA 0.511 53.273 53.050 -0.481 0.000 0.896 5 N CB 0.575 38.900 38.487 -0.270 0.000 1.118 5 N HN 0.479 nan 8.380 nan 0.000 0.438 6 F N 0.295 120.190 119.950 -0.091 0.000 2.812 6 F HA 0.512 5.044 4.527 0.008 0.000 0.156 6 F C 1.271 177.036 175.800 -0.058 0.000 1.267 6 F CA -0.651 57.317 58.000 -0.053 0.000 0.923 6 F CB -0.910 38.083 39.000 -0.012 0.000 2.108 6 F HN 0.354 nan 8.300 nan 0.000 0.583 7 A N 0.758 123.695 122.820 0.195 0.000 2.587 7 A HA 0.292 4.617 4.320 0.007 0.000 0.235 7 A C 0.442 178.044 177.584 0.031 0.000 1.044 7 A CA 0.271 52.357 52.037 0.082 0.000 0.754 7 A CB -0.955 18.088 19.000 0.073 0.000 0.968 7 A HN 0.598 nan 8.150 nan 0.000 0.509 8 T N 1.487 116.043 114.554 0.003 0.000 2.726 8 T HA 0.447 4.801 4.350 0.007 0.000 0.294 8 T C 0.684 175.382 174.700 -0.003 0.000 1.013 8 T CA -0.236 61.855 62.100 -0.015 0.000 0.996 8 T CB 0.244 69.099 68.868 -0.021 0.000 1.016 8 T HN 0.619 nan 8.240 nan 0.000 0.529 9 M N 0.000 119.595 119.600 -0.008 0.000 2.572 9 M HA 0.000 4.484 4.480 0.007 0.000 0.227 9 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 9 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411