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 1z7z_1_4 DATA FIRST_RESID 287 DATA SEQUENCE LPLTKVDSIT TF 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 287 L HA 0.000 nan 4.340 nan 0.000 0.249 287 L C 0.000 176.870 176.870 -0.001 0.000 1.165 287 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 287 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 288 P HA 0.171 nan 4.420 nan 0.000 0.218 288 P C 0.316 177.616 177.300 -0.000 0.000 1.152 288 P CA 0.695 63.795 63.100 -0.000 0.000 0.826 288 P CB 0.518 32.217 31.700 -0.000 0.000 0.790 289 L N -0.839 120.384 121.223 -0.001 0.000 2.357 289 L HA 0.265 4.605 4.340 0.000 0.000 0.273 289 L C 0.304 177.174 176.870 -0.001 0.000 1.080 289 L CA -0.486 54.353 54.840 -0.001 0.000 0.803 289 L CB 1.295 43.353 42.059 -0.002 0.000 1.174 289 L HN -0.200 nan 8.230 nan 0.000 0.443 290 T N 1.657 116.210 114.554 -0.000 0.000 2.889 290 T HA 0.113 4.463 4.350 0.000 0.000 0.291 290 T C 0.022 174.721 174.700 -0.001 0.000 0.995 290 T CA -0.475 61.625 62.100 0.000 0.000 1.092 290 T CB 0.798 69.667 68.868 0.002 0.000 0.954 290 T HN 0.367 nan 8.240 nan 0.000 0.506 291 K N 3.149 123.548 120.400 -0.001 0.000 2.402 291 K HA 0.225 4.545 4.320 0.000 0.000 0.285 291 K C -0.461 176.137 176.600 -0.003 0.000 1.054 291 K CA -0.338 55.947 56.287 -0.003 0.000 1.001 291 K CB 0.122 32.621 32.500 -0.002 0.000 0.946 291 K HN 0.317 nan 8.250 nan 0.000 0.473 292 V N 4.667 124.577 119.914 -0.007 0.000 2.686 292 V HA 0.012 4.132 4.120 0.000 0.000 0.295 292 V C 0.486 176.573 176.094 -0.011 0.000 1.057 292 V CA -0.317 61.977 62.300 -0.010 0.000 1.012 292 V CB 1.515 33.328 31.823 -0.016 0.000 1.006 292 V HN 0.855 nan 8.190 nan 0.000 0.477 293 D N 1.274 121.667 120.400 -0.010 0.000 2.146 293 D HA 0.054 4.694 4.640 0.000 0.000 0.209 293 D C 0.892 177.183 176.300 -0.015 0.000 0.973 293 D CA 0.878 54.873 54.000 -0.007 0.000 0.860 293 D CB 0.067 40.867 40.800 0.001 0.000 1.015 293 D HN 0.528 nan 8.370 nan 0.000 0.465 294 S N -1.515 114.168 115.700 -0.027 0.000 2.667 294 S HA 0.360 4.830 4.470 0.000 0.000 0.292 294 S C 0.367 174.933 174.600 -0.057 0.000 1.126 294 S CA -0.863 57.314 58.200 -0.040 0.000 0.881 294 S CB 1.246 64.418 63.200 -0.046 0.000 1.132 294 S HN 0.200 nan 8.310 nan 0.000 0.492 295 I N 2.027 122.561 120.570 -0.061 0.000 2.756 295 I HA -0.059 4.111 4.170 0.000 0.000 0.262 295 I C 1.729 177.771 176.117 -0.123 0.000 1.225 295 I CA 1.687 62.942 61.300 -0.075 0.000 1.472 295 I CB -0.100 37.865 38.000 -0.059 0.000 1.094 295 I HN 0.860 nan 8.210 nan 0.000 0.454 296 T N -2.361 112.106 114.554 -0.145 0.000 3.324 296 T HA 0.112 4.462 4.350 0.000 0.000 0.250 296 T C 0.636 175.138 174.700 -0.329 0.000 1.059 296 T CA -0.320 61.632 62.100 -0.248 0.000 0.951 296 T CB -0.956 67.800 68.868 -0.188 0.000 1.030 296 T HN 0.064 nan 8.240 nan 0.000 0.576 297 T N 2.894 117.318 114.554 -0.216 0.000 2.870 297 T HA 0.424 4.774 4.350 0.000 0.000 0.300 297 T C -0.055 174.508 174.700 -0.229 0.000 0.989 297 T CA -0.310 61.701 62.100 -0.148 0.000 1.139 297 T CB 0.060 68.901 68.868 -0.045 0.000 0.920 297 T HN 0.244 nan 8.240 nan 0.000 0.537 298 F N 0.000 119.950 119.950 -0.000 0.000 2.286 298 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 298 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 298 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574