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 1l0a_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVPIQCTDKT DKQEALFK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 V N 1.605 121.520 119.914 0.001 0.000 2.559 2 V HA 0.476 4.596 4.120 0.000 0.000 0.289 2 V C -2.548 173.547 176.094 0.001 0.000 1.036 2 V CA -1.254 61.047 62.300 0.001 0.000 0.887 2 V CB 1.279 33.103 31.823 0.001 0.000 1.022 2 V HN 0.584 nan 8.190 nan 0.000 0.442 3 P HA 0.265 nan 4.420 nan 0.000 0.263 3 P C -0.591 176.710 177.300 0.002 0.000 1.195 3 P CA -0.064 63.037 63.100 0.002 0.000 0.762 3 P CB 0.338 32.039 31.700 0.002 0.000 0.799 4 I N 3.267 123.837 120.570 0.001 0.000 2.331 4 I HA 0.122 4.292 4.170 0.000 0.000 0.292 4 I C 1.249 177.366 176.117 0.001 0.000 0.998 4 I CA -0.626 60.675 61.300 0.001 0.000 1.267 4 I CB 0.756 38.756 38.000 0.001 0.000 1.386 4 I HN 0.449 nan 8.210 nan 0.000 0.476 5 Q N 3.392 123.193 119.800 0.001 0.000 3.224 5 Q HA -0.066 4.274 4.340 0.000 0.000 0.193 5 Q C 0.080 176.081 176.000 0.001 0.000 1.212 5 Q CA 0.551 56.355 55.803 0.002 0.000 1.333 5 Q CB 0.431 29.170 28.738 0.001 0.000 1.455 5 Q HN 0.762 nan 8.270 nan 0.000 0.723 6 C N 0.131 119.432 119.300 0.001 0.000 2.446 6 C HA 0.351 4.811 4.460 0.000 0.000 0.329 6 C C 1.730 176.721 174.990 0.001 0.000 1.166 6 C CA 0.227 59.245 59.018 0.001 0.000 1.341 6 C CB 0.329 28.070 27.740 0.002 0.000 1.970 6 C HN 0.939 nan 8.230 nan 0.000 0.452 7 T N 0.314 114.868 114.554 0.000 0.000 2.746 7 T HA -0.182 4.168 4.350 0.000 0.000 0.267 7 T C 1.056 175.756 174.700 0.000 0.000 1.039 7 T CA 2.137 64.237 62.100 -0.000 0.000 1.142 7 T CB -0.546 68.321 68.868 -0.001 0.000 0.866 7 T HN 0.808 nan 8.240 nan 0.000 0.444 8 D N 2.503 122.902 120.400 -0.000 0.000 2.400 8 D HA -0.066 4.574 4.640 0.000 0.000 0.242 8 D C 1.653 177.954 176.300 0.001 0.000 1.077 8 D CA 0.400 54.400 54.000 -0.000 0.000 0.943 8 D CB -0.406 40.393 40.800 -0.001 0.000 0.882 8 D HN 0.765 nan 8.370 nan 0.000 0.529 9 K N -1.147 119.254 120.400 0.001 0.000 2.616 9 K HA -0.062 4.258 4.320 0.000 0.000 0.192 9 K C 1.042 177.643 176.600 0.002 0.000 1.031 9 K CA 1.215 57.503 56.287 0.002 0.000 1.004 9 K CB -0.200 32.302 32.500 0.002 0.000 0.810 9 K HN 0.163 nan 8.250 nan 0.000 0.497 10 T N -2.663 111.892 114.554 0.002 0.000 3.026 10 T HA -0.039 4.311 4.350 0.000 0.000 0.245 10 T C 0.294 174.995 174.700 0.002 0.000 1.004 10 T CA 0.046 62.147 62.100 0.001 0.000 1.069 10 T CB -0.156 68.712 68.868 0.001 0.000 1.005 10 T HN 0.350 nan 8.240 nan 0.000 0.472 11 D N 2.038 122.439 120.400 0.001 0.000 2.210 11 D HA 0.348 4.988 4.640 0.000 0.000 0.249 11 D C 0.047 176.348 176.300 0.002 0.000 1.062 11 D CA -0.723 53.278 54.000 0.001 0.000 0.891 11 D CB 1.317 42.117 40.800 0.000 0.000 1.186 11 D HN 0.275 nan 8.370 nan 0.000 0.432 12 K N 1.608 122.009 120.400 0.003 0.000 3.101 12 K HA 0.256 4.577 4.320 0.000 0.000 0.229 12 K C -0.335 176.268 176.600 0.005 0.000 1.232 12 K CA -0.497 55.793 56.287 0.004 0.000 1.210 12 K CB 0.355 32.858 32.500 0.005 0.000 1.284 12 K HN 0.149 nan 8.250 nan 0.000 0.448 13 Q N 2.538 122.340 119.800 0.003 0.000 2.571 13 Q HA 0.165 4.505 4.340 0.000 0.000 0.222 13 Q C -1.276 174.725 176.000 0.003 0.000 1.167 13 Q CA -0.082 55.722 55.803 0.002 0.000 0.966 13 Q CB 0.479 29.216 28.738 -0.001 0.000 1.274 13 Q HN 0.658 nan 8.270 nan 0.000 0.552 14 E N 0.460 120.665 120.200 0.007 0.000 2.366 14 E HA 0.847 5.197 4.350 0.000 0.000 0.278 14 E C -1.638 174.975 176.600 0.021 0.000 0.923 14 E CA -1.329 55.078 56.400 0.012 0.000 0.761 14 E CB 1.324 31.033 29.700 0.015 0.000 1.231 14 E HN 0.266 nan 8.360 nan 0.000 0.443 15 A N 2.296 125.135 122.820 0.031 0.000 2.386 15 A HA 0.601 4.922 4.320 0.000 0.000 0.311 15 A C -0.517 177.123 177.584 0.094 0.000 1.068 15 A CA -1.051 51.019 52.037 0.054 0.000 0.743 15 A CB 0.653 19.683 19.000 0.050 0.000 1.258 15 A HN 0.646 nan 8.150 nan 0.000 0.429 16 L N -0.563 120.717 121.223 0.097 0.000 2.483 16 L HA 0.713 5.053 4.340 0.000 0.000 0.276 16 L C -0.497 176.502 176.870 0.215 0.000 1.213 16 L CA 0.356 55.261 54.840 0.108 0.000 0.843 16 L CB -0.381 41.712 42.059 0.057 0.000 1.107 16 L HN 0.511 nan 8.230 nan 0.000 0.487 17 F N 2.461 122.411 119.950 -0.000 0.000 3.395 17 F HA 0.469 4.996 4.527 -0.000 0.000 0.382 17 F C -0.755 175.045 175.800 -0.000 0.000 1.264 17 F CA -0.688 57.312 58.000 -0.000 0.000 1.277 17 F CB 0.733 39.733 39.000 -0.000 0.000 1.780 17 F HN 0.541 nan 8.300 nan 0.000 0.691 18 K N 0.000 120.101 120.400 -0.498 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.082 56.287 -0.341 0.000 0.000 18 K CB 0.000 32.382 32.500 -0.196 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000