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 3brr_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI 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 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 I N 0.924 121.424 120.570 -0.118 0.000 2.145 2 I HA -0.234 3.933 4.170 -0.005 0.000 0.244 2 I C 2.876 178.895 176.117 -0.163 0.000 1.075 2 I CA 2.957 64.074 61.300 -0.305 0.000 1.332 2 I CB -0.119 37.450 38.000 -0.719 0.000 1.033 2 I HN 0.457 nan 8.210 nan 0.000 0.410 3 V N -1.021 118.820 119.914 -0.122 0.000 2.255 3 V HA -0.272 3.845 4.120 -0.005 0.000 0.247 3 V C 2.313 178.381 176.094 -0.043 0.000 1.051 3 V CA 2.013 64.268 62.300 -0.074 0.000 1.018 3 V CB -1.371 30.417 31.823 -0.058 0.000 0.641 3 V HN 0.376 nan 8.190 nan 0.000 0.445 4 E N 0.549 120.732 120.200 -0.028 0.000 2.136 4 E HA -0.301 4.046 4.350 -0.005 0.000 0.202 4 E C 2.247 178.846 176.600 -0.002 0.000 1.019 4 E CA 2.278 58.673 56.400 -0.009 0.000 0.819 4 E CB -0.540 29.162 29.700 0.003 0.000 0.739 4 E HN 0.838 nan 8.360 nan 0.000 0.458 5 Q N -1.577 118.223 119.800 0.000 0.000 2.311 5 Q HA 0.010 4.347 4.340 -0.005 0.000 0.203 5 Q C 1.170 177.175 176.000 0.008 0.000 0.954 5 Q CA 1.255 57.070 55.803 0.021 0.000 0.885 5 Q CB 0.222 28.998 28.738 0.062 0.000 0.963 5 Q HN 0.332 nan 8.270 nan 0.000 0.471 6 c N -2.884 115.706 118.600 -0.016 0.000 2.878 6 c HA 0.262 4.829 4.570 -0.005 0.000 0.490 6 c C 2.395 176.472 174.090 -0.023 0.000 1.339 6 c CA -0.461 55.855 56.329 -0.021 0.000 2.353 6 c CB -0.546 41.940 42.510 -0.040 0.000 3.174 6 c HN 0.700 nan 8.230 nan 0.000 0.569 7 C N 1.660 120.945 119.300 -0.026 0.000 2.564 7 C HA -0.003 4.454 4.460 -0.005 0.000 0.281 7 C C 2.808 177.789 174.990 -0.015 0.000 1.314 7 C CA 2.003 61.007 59.018 -0.022 0.000 1.706 7 C CB -1.130 26.594 27.740 -0.026 0.000 2.109 7 C HN 0.667 nan 8.230 nan 0.000 0.502 8 T N -0.754 113.793 114.554 -0.013 0.000 3.088 8 T HA 0.105 4.452 4.350 -0.005 0.000 0.259 8 T C 0.615 175.312 174.700 -0.005 0.000 1.122 8 T CA 0.898 62.994 62.100 -0.008 0.000 1.095 8 T CB -0.125 68.739 68.868 -0.006 0.000 0.930 8 T HN 0.497 nan 8.240 nan 0.000 0.508 9 S N 0.400 116.097 115.700 -0.004 0.000 2.556 9 S HA 0.605 5.071 4.470 -0.005 0.000 0.271 9 S C -0.391 174.208 174.600 -0.002 0.000 1.135 9 S CA -1.299 56.901 58.200 -0.000 0.000 0.858 9 S CB 0.787 63.990 63.200 0.005 0.000 1.114 9 S HN 0.378 nan 8.310 nan 0.000 0.468 10 I N 1.410 121.979 120.570 -0.001 0.000 3.112 10 I HA 0.595 4.762 4.170 -0.005 0.000 0.284 10 I C 0.201 176.319 176.117 0.002 0.000 1.227 10 I CA -0.523 60.775 61.300 -0.004 0.000 1.369 10 I CB -0.054 37.943 38.000 -0.006 0.000 1.376 10 I HN 0.800 nan 8.210 nan 0.000 0.608 11 c N 1.882 120.480 118.600 -0.004 0.000 3.171 11 c HA 0.756 5.323 4.570 -0.005 0.000 0.336 11 c C -0.034 174.045 174.090 -0.019 0.000 1.198 11 c CA -0.302 56.030 56.329 0.006 0.000 1.319 11 c CB 0.796 43.319 42.510 0.021 0.000 1.682 11 c HN 1.165 nan 8.230 nan 0.000 0.497 12 S N 2.473 118.159 115.700 -0.024 0.000 2.646 12 S HA 0.561 5.028 4.470 -0.005 0.000 0.276 12 S C 0.897 175.437 174.600 -0.099 0.000 1.222 12 S CA -0.710 57.423 58.200 -0.112 0.000 1.014 12 S CB 0.778 63.884 63.200 -0.158 0.000 0.991 12 S HN 0.840 nan 8.310 nan 0.000 0.533 13 L N 0.776 121.881 121.223 -0.197 0.000 2.191 13 L HA -0.031 4.306 4.340 -0.005 0.000 0.212 13 L C 2.169 179.041 176.870 0.002 0.000 1.103 13 L CA 1.721 56.500 54.840 -0.101 0.000 0.769 13 L CB -2.211 39.779 42.059 -0.116 0.000 0.908 13 L HN 0.764 nan 8.230 nan 0.000 0.438 14 Y N 0.461 120.777 120.300 0.026 0.000 2.200 14 Y HA -0.179 4.369 4.550 -0.002 0.000 0.290 14 Y C 2.753 178.664 175.900 0.018 0.000 1.137 14 Y CA 0.557 58.666 58.100 0.016 0.000 1.163 14 Y CB -1.134 37.330 38.460 0.007 0.000 0.988 14 Y HN 0.281 nan 8.280 nan 0.000 0.518 15 Q N -0.029 119.882 119.800 0.185 0.000 2.124 15 Q HA -0.128 4.209 4.340 -0.005 0.000 0.202 15 Q C 2.243 178.353 176.000 0.182 0.000 0.977 15 Q CA 1.360 57.247 55.803 0.139 0.000 0.850 15 Q CB -0.382 28.439 28.738 0.138 0.000 0.901 15 Q HN 0.484 nan 8.270 nan 0.000 0.429 16 L N 0.841 122.180 121.223 0.194 0.000 2.191 16 L HA -0.176 4.161 4.340 -0.005 0.000 0.212 16 L C 2.239 179.251 176.870 0.237 0.000 1.103 16 L CA 0.777 55.779 54.840 0.270 0.000 0.769 16 L CB -0.335 41.805 42.059 0.135 0.000 0.908 16 L HN 0.260 nan 8.230 nan 0.000 0.438 17 E N 0.335 120.612 120.200 0.128 0.000 2.267 17 E HA -0.208 4.139 4.350 -0.005 0.000 0.197 17 E C 1.596 178.190 176.600 -0.011 0.000 0.998 17 E CA 0.945 57.389 56.400 0.074 0.000 0.830 17 E CB -0.283 29.464 29.700 0.079 0.000 0.751 17 E HN 0.663 nan 8.360 nan 0.000 0.491 18 N N -0.450 118.172 118.700 -0.130 0.000 2.381 18 N HA -0.143 4.594 4.740 -0.005 0.000 0.182 18 N C 0.627 175.827 175.510 -0.517 0.000 1.025 18 N CA 0.528 53.349 53.050 -0.383 0.000 0.888 18 N CB 0.003 38.123 38.487 -0.612 0.000 0.965 18 N HN 0.214 nan 8.380 nan 0.000 0.438 19 Y N -0.101 120.210 120.300 0.018 0.000 2.524 19 Y HA 0.278 4.826 4.550 -0.003 0.000 0.266 19 Y C 0.511 176.418 175.900 0.012 0.000 1.180 19 Y CA -0.950 57.158 58.100 0.013 0.000 1.244 19 Y CB -0.298 38.168 38.460 0.011 0.000 1.125 19 Y HN -0.009 nan 8.280 nan 0.000 0.524 20 C N 1.727 121.079 119.300 0.088 0.000 2.604 20 C HA 0.201 4.658 4.460 -0.005 0.000 0.396 20 C C 0.856 175.869 174.990 0.037 0.000 1.282 20 C CA -0.933 58.122 59.018 0.062 0.000 2.292 20 C CB -0.054 27.711 27.740 0.042 0.000 2.633 20 C HN 0.411 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.721 118.700 0.035 0.000 1.763 21 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667