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 1jca_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCKSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.868 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 I N 1.153 121.621 120.570 -0.172 0.000 2.406 2 I HA 0.021 4.188 4.170 -0.005 0.000 0.249 2 I C 2.085 178.066 176.117 -0.226 0.000 1.122 2 I CA 1.128 62.198 61.300 -0.384 0.000 1.431 2 I CB 0.016 37.571 38.000 -0.743 0.000 1.087 2 I HN 0.099 nan 8.210 nan 0.000 0.424 3 V N 0.871 120.696 119.914 -0.149 0.000 3.444 3 V HA -0.111 4.005 4.120 -0.005 0.000 0.271 3 V C 1.906 177.963 176.094 -0.061 0.000 1.188 3 V CA 1.432 63.676 62.300 -0.095 0.000 1.168 3 V CB -1.042 30.738 31.823 -0.071 0.000 0.810 3 V HN 0.539 nan 8.190 nan 0.000 0.500 4 E N -0.588 119.579 120.200 -0.054 0.000 2.421 4 E HA -0.004 4.343 4.350 -0.005 0.000 0.209 4 E C 1.932 178.523 176.600 -0.015 0.000 0.871 4 E CA 0.047 56.432 56.400 -0.026 0.000 1.064 4 E CB 0.391 30.082 29.700 -0.016 0.000 1.075 4 E HN 0.647 nan 8.360 nan 0.000 0.513 5 Q N -0.254 119.536 119.800 -0.018 0.000 2.084 5 Q HA 0.012 4.349 4.340 -0.005 0.000 0.194 5 Q C 2.216 178.221 176.000 0.008 0.000 0.969 5 Q CA 1.414 57.225 55.803 0.014 0.000 0.829 5 Q CB 0.238 29.012 28.738 0.060 0.000 0.904 5 Q HN 0.331 nan 8.270 nan 0.000 0.464 6 c N -0.140 118.449 118.600 -0.019 0.000 2.481 6 c HA 0.017 4.584 4.570 -0.005 0.000 0.275 6 c C 2.136 176.216 174.090 -0.017 0.000 1.419 6 c CA -0.226 56.096 56.329 -0.011 0.000 1.773 6 c CB -0.682 41.808 42.510 -0.034 0.000 1.862 6 c HN 0.574 nan 8.230 nan 0.000 0.530 7 C N 0.218 119.502 119.300 -0.027 0.000 2.754 7 C HA 0.123 4.580 4.460 -0.005 0.000 0.276 7 C C 2.276 177.259 174.990 -0.011 0.000 1.264 7 C CA 0.472 59.477 59.018 -0.022 0.000 1.700 7 C CB -1.173 26.549 27.740 -0.031 0.000 1.885 7 C HN 0.625 nan 8.230 nan 0.000 0.607 8 K N 1.431 121.828 120.400 -0.005 0.000 2.380 8 K HA 0.118 4.435 4.320 -0.005 0.000 0.200 8 K C 0.442 177.046 176.600 0.006 0.000 1.201 8 K CA 0.721 57.008 56.287 0.000 0.000 0.916 8 K CB 0.391 32.892 32.500 0.003 0.000 1.187 8 K HN 0.393 nan 8.250 nan 0.000 0.498 9 S N 0.751 116.457 115.700 0.010 0.000 2.548 9 S HA 0.451 4.918 4.470 -0.005 0.000 0.276 9 S C -0.113 174.500 174.600 0.021 0.000 1.129 9 S CA -1.111 57.099 58.200 0.016 0.000 0.931 9 S CB 0.821 64.033 63.200 0.021 0.000 1.068 9 S HN 0.279 nan 8.310 nan 0.000 0.480 10 I N -0.004 120.579 120.570 0.022 0.000 2.556 10 I HA 0.446 4.613 4.170 -0.005 0.000 0.284 10 I C -0.194 175.948 176.117 0.043 0.000 1.114 10 I CA -0.644 60.672 61.300 0.026 0.000 1.418 10 I CB -0.144 37.870 38.000 0.023 0.000 1.394 10 I HN 0.543 nan 8.210 nan 0.000 0.552 11 c N 5.727 124.358 118.600 0.052 0.000 2.452 11 c HA 0.417 4.984 4.570 -0.005 0.000 0.379 11 c C 1.268 175.403 174.090 0.075 0.000 1.275 11 c CA -0.406 55.972 56.329 0.081 0.000 2.056 11 c CB 0.301 42.882 42.510 0.118 0.000 2.506 11 c HN 0.988 nan 8.230 nan 0.000 0.560 12 S N 2.851 118.607 115.700 0.094 0.000 2.617 12 S HA 0.198 4.665 4.470 -0.005 0.000 0.259 12 S C 1.023 175.661 174.600 0.064 0.000 1.301 12 S CA -0.610 57.650 58.200 0.101 0.000 0.984 12 S CB 0.292 63.600 63.200 0.179 0.000 0.954 12 S HN 0.767 nan 8.310 nan 0.000 0.572 13 L N -0.200 121.012 121.223 -0.019 0.000 2.131 13 L HA -0.103 4.234 4.340 -0.005 0.000 0.210 13 L C 1.833 178.558 176.870 -0.241 0.000 1.092 13 L CA 1.510 56.245 54.840 -0.176 0.000 0.759 13 L CB -0.370 41.497 42.059 -0.319 0.000 0.903 13 L HN 0.794 nan 8.230 nan 0.000 0.435 14 Y N -0.722 119.587 120.300 0.015 0.000 2.337 14 Y HA -0.180 4.369 4.550 -0.001 0.000 0.293 14 Y C 2.676 178.570 175.900 -0.010 0.000 1.123 14 Y CA 1.164 59.264 58.100 0.000 0.000 1.201 14 Y CB -0.246 38.212 38.460 -0.003 0.000 1.011 14 Y HN 0.244 nan 8.280 nan 0.000 0.545 15 Q N -0.084 119.808 119.800 0.152 0.000 2.311 15 Q HA -0.040 4.296 4.340 -0.005 0.000 0.203 15 Q C 1.725 177.783 176.000 0.096 0.000 0.954 15 Q CA 0.666 56.527 55.803 0.096 0.000 0.885 15 Q CB -0.004 28.809 28.738 0.125 0.000 0.963 15 Q HN 0.508 nan 8.270 nan 0.000 0.471 16 L N -0.277 121.020 121.223 0.123 0.000 2.270 16 L HA -0.020 4.316 4.340 -0.005 0.000 0.210 16 L C 1.828 178.762 176.870 0.107 0.000 1.104 16 L CA 0.533 55.505 54.840 0.220 0.000 0.804 16 L CB -0.057 42.082 42.059 0.133 0.000 0.937 16 L HN 0.195 nan 8.230 nan 0.000 0.450 17 E N 0.379 120.577 120.200 -0.003 0.000 2.333 17 E HA -0.180 4.167 4.350 -0.005 0.000 0.198 17 E C 1.555 178.102 176.600 -0.089 0.000 1.007 17 E CA 0.495 56.877 56.400 -0.031 0.000 0.845 17 E CB 0.085 29.769 29.700 -0.027 0.000 0.766 17 E HN 0.511 nan 8.360 nan 0.000 0.507 18 N N 0.215 118.771 118.700 -0.240 0.000 2.120 18 N HA -0.179 4.558 4.740 -0.005 0.000 0.188 18 N C 1.192 176.491 175.510 -0.351 0.000 1.024 18 N CA 1.193 54.003 53.050 -0.400 0.000 0.852 18 N CB -0.469 37.564 38.487 -0.756 0.000 1.003 18 N HN 0.324 nan 8.380 nan 0.000 0.424 19 Y N 0.693 120.997 120.300 0.005 0.000 2.578 19 Y HA 0.121 4.669 4.550 -0.004 0.000 0.297 19 Y C 1.332 177.231 175.900 -0.001 0.000 1.176 19 Y CA -0.743 57.358 58.100 0.002 0.000 1.315 19 Y CB -0.646 37.815 38.460 0.000 0.000 1.031 19 Y HN -0.021 nan 8.280 nan 0.000 0.524 20 C N 0.188 119.535 119.300 0.079 0.000 2.574 20 C HA 0.190 4.647 4.460 -0.005 0.000 0.335 20 C C 1.033 176.042 174.990 0.031 0.000 1.493 20 C CA -0.985 58.063 59.018 0.051 0.000 2.217 20 C CB 0.064 27.819 27.740 0.024 0.000 2.056 20 C HN 0.427 nan 8.230 nan 0.000 0.607 21 N N 0.000 118.713 118.700 0.021 0.000 1.763 21 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 21 N CA 0.000 53.059 53.050 0.014 0.000 0.885 21 N CB 0.000 38.495 38.487 0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667