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 2oje_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.282 177.300 -0.031 0.000 1.155 306 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 306 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 307 K N 2.247 122.622 120.400 -0.043 0.000 2.413 307 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 307 K C -1.004 175.587 176.600 -0.014 0.000 0.946 307 K CA -0.661 55.631 56.287 0.008 0.000 0.823 307 K CB 1.075 33.586 32.500 0.019 0.000 1.109 307 K HN 0.441 nan 8.250 nan 0.000 0.427 308 Y N 1.989 122.289 120.300 -0.000 0.000 2.526 308 Y HA 0.054 4.604 4.550 -0.000 0.000 0.330 308 Y C 0.384 176.284 175.900 -0.000 0.000 1.156 308 Y CA 0.363 58.463 58.100 -0.000 0.000 1.419 308 Y CB 1.110 39.570 38.460 -0.000 0.000 1.250 308 Y HN 0.240 nan 8.280 nan 0.000 0.540 309 V N 5.924 125.909 119.914 0.118 0.000 2.667 309 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 309 V C -0.491 175.655 176.094 0.087 0.000 1.048 309 V CA -0.841 61.505 62.300 0.077 0.000 0.928 309 V CB 1.458 33.299 31.823 0.030 0.000 1.004 309 V HN 0.842 nan 8.190 nan 0.000 0.444 310 K N 4.518 124.956 120.400 0.062 0.000 2.416 310 K HA 0.608 4.928 4.320 -0.000 0.000 0.244 310 K C -1.086 175.534 176.600 0.033 0.000 1.044 310 K CA -0.922 55.395 56.287 0.050 0.000 0.972 310 K CB 1.419 33.941 32.500 0.037 0.000 1.286 310 K HN 0.510 nan 8.250 nan 0.000 0.500 311 Q N 2.064 121.880 119.800 0.026 0.000 2.325 311 Q HA 0.174 4.514 4.340 -0.000 0.000 0.270 311 Q C -0.885 175.123 176.000 0.014 0.000 1.020 311 Q CA -0.713 55.101 55.803 0.019 0.000 0.785 311 Q CB 1.775 30.524 28.738 0.018 0.000 1.259 311 Q HN 0.785 nan 8.270 nan 0.000 0.452 312 N N 1.009 119.716 118.700 0.012 0.000 2.441 312 N HA 0.052 4.792 4.740 -0.000 0.000 0.251 312 N C -0.559 174.956 175.510 0.007 0.000 1.242 312 N CA 0.110 53.166 53.050 0.009 0.000 0.898 312 N CB 0.632 39.123 38.487 0.008 0.000 1.100 312 N HN 0.168 nan 8.380 nan 0.000 0.443 313 T N 1.748 116.305 114.554 0.006 0.000 2.897 313 T HA 0.379 4.729 4.350 -0.000 0.000 0.294 313 T C 0.437 175.140 174.700 0.004 0.000 1.004 313 T CA -0.475 61.628 62.100 0.005 0.000 1.106 313 T CB 0.465 69.335 68.868 0.003 0.000 0.949 313 T HN 0.334 nan 8.240 nan 0.000 0.520 314 L N 2.333 123.558 121.223 0.004 0.000 2.325 314 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 314 L C 0.436 177.308 176.870 0.002 0.000 1.023 314 L CA -1.087 53.755 54.840 0.003 0.000 0.811 314 L CB 1.172 43.233 42.059 0.003 0.000 1.249 314 L HN 0.473 nan 8.230 nan 0.000 0.431 315 K N 2.693 123.094 120.400 0.002 0.000 2.298 315 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 315 K C -0.213 176.388 176.600 0.002 0.000 1.032 315 K CA -0.528 55.760 56.287 0.002 0.000 0.958 315 K CB 0.705 33.206 32.500 0.002 0.000 0.978 315 K HN 0.509 nan 8.250 nan 0.000 0.472 316 L N 2.305 123.529 121.223 0.001 0.000 2.444 316 L HA 0.030 4.370 4.340 -0.000 0.000 0.251 316 L C 0.613 177.484 176.870 0.001 0.000 1.247 316 L CA -0.296 54.545 54.840 0.001 0.000 0.825 316 L CB 0.033 42.093 42.059 0.001 0.000 1.129 316 L HN 0.795 nan 8.230 nan 0.000 0.527 317 A N 1.179 124.000 122.820 0.001 0.000 2.526 317 A HA 0.275 4.595 4.320 -0.000 0.000 0.267 317 A C 0.549 178.133 177.584 0.001 0.000 1.095 317 A CA 0.735 52.772 52.037 0.001 0.000 0.775 317 A CB -0.436 18.564 19.000 0.001 0.000 1.036 317 A HN 0.800 nan 8.150 nan 0.000 0.510 318 T N 0.000 114.554 114.554 0.001 0.000 0.000 318 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.001 0.000 0.000 318 T CB 0.000 68.868 68.868 0.001 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000