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 3jsd_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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.126 45.100 0.044 0.000 0.502 2 I N 0.329 120.874 120.570 -0.043 0.000 2.423 2 I HA -0.152 4.013 4.170 -0.007 0.000 0.254 2 I C 2.295 178.324 176.117 -0.148 0.000 1.151 2 I CA 1.389 62.556 61.300 -0.221 0.000 1.421 2 I CB -0.015 37.491 38.000 -0.823 0.000 1.079 2 I HN 0.250 nan 8.210 nan 0.000 0.431 3 V N 0.969 120.821 119.914 -0.103 0.000 2.358 3 V HA -0.260 3.856 4.120 -0.007 0.000 0.246 3 V C 2.233 178.306 176.094 -0.035 0.000 1.047 3 V CA 2.071 64.330 62.300 -0.069 0.000 1.035 3 V CB -0.687 31.105 31.823 -0.051 0.000 0.658 3 V HN 0.428 nan 8.190 nan 0.000 0.452 4 E N -0.468 119.722 120.200 -0.015 0.000 2.208 4 E HA -0.155 4.191 4.350 -0.007 0.000 0.193 4 E C 2.214 178.822 176.600 0.015 0.000 0.988 4 E CA 0.668 57.069 56.400 0.002 0.000 0.828 4 E CB -0.127 29.580 29.700 0.011 0.000 0.763 4 E HN 0.557 nan 8.360 nan 0.000 0.478 5 Q N -1.143 118.674 119.800 0.027 0.000 2.331 5 Q HA 0.002 4.337 4.340 -0.007 0.000 0.203 5 Q C 0.957 176.983 176.000 0.043 0.000 0.944 5 Q CA 0.816 56.652 55.803 0.055 0.000 0.892 5 Q CB 0.346 29.157 28.738 0.121 0.000 0.983 5 Q HN 0.353 nan 8.270 nan 0.000 0.482 6 c N -2.018 116.587 118.600 0.009 0.000 3.403 6 c HA 0.226 4.792 4.570 -0.007 0.000 0.317 6 c C 1.785 175.870 174.090 -0.008 0.000 1.346 6 c CA -0.598 55.733 56.329 0.003 0.000 1.743 6 c CB -0.187 42.312 42.510 -0.018 0.000 2.308 6 c HN 0.499 nan 8.230 nan 0.000 0.675 7 C N 1.811 121.102 119.300 -0.015 0.000 2.791 7 C HA 0.088 4.543 4.460 -0.007 0.000 0.270 7 C C 2.502 177.489 174.990 -0.005 0.000 1.257 7 C CA 1.220 60.230 59.018 -0.014 0.000 1.699 7 C CB -1.663 26.064 27.740 -0.021 0.000 1.904 7 C HN 0.826 nan 8.230 nan 0.000 0.603 8 T N -2.276 112.279 114.554 0.002 0.000 3.056 8 T HA 0.125 4.470 4.350 -0.007 0.000 0.241 8 T C 0.679 175.385 174.700 0.009 0.000 1.006 8 T CA 0.662 62.765 62.100 0.005 0.000 1.115 8 T CB -0.083 68.789 68.868 0.008 0.000 0.939 8 T HN 0.429 nan 8.240 nan 0.000 0.462 9 S N 0.479 116.187 115.700 0.014 0.000 2.599 9 S HA 0.705 5.170 4.470 -0.007 0.000 0.294 9 S C -0.650 173.963 174.600 0.021 0.000 1.094 9 S CA -1.105 57.106 58.200 0.018 0.000 0.931 9 S CB 1.156 64.370 63.200 0.023 0.000 1.093 9 S HN 0.357 nan 8.310 nan 0.000 0.488 10 I N 2.157 122.740 120.570 0.022 0.000 2.363 10 I HA 0.182 4.348 4.170 -0.007 0.000 0.292 10 I C 0.228 176.368 176.117 0.038 0.000 1.075 10 I CA -0.527 60.788 61.300 0.025 0.000 1.333 10 I CB -0.119 37.894 38.000 0.022 0.000 1.415 10 I HN 0.612 nan 8.210 nan 0.000 0.502 11 c N 4.607 123.234 118.600 0.045 0.000 2.580 11 c HA 0.360 4.925 4.570 -0.007 0.000 0.371 11 c C 1.165 175.294 174.090 0.066 0.000 1.308 11 c CA -0.400 55.970 56.329 0.067 0.000 2.428 11 c CB 0.723 43.286 42.510 0.088 0.000 2.529 11 c HN 0.885 nan 8.230 nan 0.000 0.657 12 S N 1.361 117.114 115.700 0.089 0.000 2.767 12 S HA 0.481 4.946 4.470 -0.007 0.000 0.300 12 S C 0.823 175.457 174.600 0.056 0.000 1.123 12 S CA -0.663 57.595 58.200 0.096 0.000 0.992 12 S CB 0.471 63.778 63.200 0.179 0.000 1.138 12 S HN 0.485 nan 8.310 nan 0.000 0.550 13 L N -0.386 120.819 121.223 -0.030 0.000 2.131 13 L HA -0.037 4.299 4.340 -0.007 0.000 0.210 13 L C 2.225 178.967 176.870 -0.214 0.000 1.092 13 L CA 1.850 56.588 54.840 -0.170 0.000 0.759 13 L CB -2.116 39.751 42.059 -0.321 0.000 0.903 13 L HN 0.736 nan 8.230 nan 0.000 0.435 14 Y N 0.422 120.736 120.300 0.022 0.000 2.263 14 Y HA -0.141 4.407 4.550 -0.003 0.000 0.292 14 Y C 2.852 178.761 175.900 0.015 0.000 1.130 14 Y CA 0.819 58.928 58.100 0.014 0.000 1.179 14 Y CB -0.430 38.034 38.460 0.007 0.000 0.998 14 Y HN 0.236 nan 8.280 nan 0.000 0.532 15 Q N -0.142 119.757 119.800 0.165 0.000 2.123 15 Q HA -0.098 4.238 4.340 -0.007 0.000 0.199 15 Q C 2.102 178.178 176.000 0.128 0.000 0.966 15 Q CA 1.099 56.972 55.803 0.117 0.000 0.845 15 Q CB -0.173 28.640 28.738 0.125 0.000 0.907 15 Q HN 0.497 nan 8.270 nan 0.000 0.439 16 L N 0.543 121.849 121.223 0.139 0.000 2.275 16 L HA -0.146 4.190 4.340 -0.007 0.000 0.215 16 L C 2.280 179.247 176.870 0.161 0.000 1.119 16 L CA 0.838 55.800 54.840 0.203 0.000 0.790 16 L CB -0.298 41.819 42.059 0.098 0.000 0.919 16 L HN 0.308 nan 8.230 nan 0.000 0.443 17 E N 0.443 120.679 120.200 0.060 0.000 2.268 17 E HA -0.192 4.154 4.350 -0.007 0.000 0.195 17 E C 1.664 178.263 176.600 -0.003 0.000 0.995 17 E CA 0.627 57.042 56.400 0.024 0.000 0.836 17 E CB 0.194 29.895 29.700 0.001 0.000 0.763 17 E HN 0.502 nan 8.360 nan 0.000 0.491 18 N N 0.088 118.744 118.700 -0.072 0.000 2.166 18 N HA -0.166 4.569 4.740 -0.007 0.000 0.186 18 N C 1.025 176.395 175.510 -0.233 0.000 1.019 18 N CA 1.027 53.955 53.050 -0.203 0.000 0.856 18 N CB -0.360 37.908 38.487 -0.365 0.000 0.993 18 N HN 0.343 nan 8.380 nan 0.000 0.426 19 Y N 0.726 121.030 120.300 0.006 0.000 2.632 19 Y HA 0.052 4.600 4.550 -0.004 0.000 0.301 19 Y C 1.568 177.467 175.900 -0.001 0.000 1.172 19 Y CA -0.484 57.617 58.100 0.002 0.000 1.328 19 Y CB -0.502 37.958 38.460 0.001 0.000 1.016 19 Y HN -0.011 nan 8.280 nan 0.000 0.529 20 C N 0.236 119.594 119.300 0.097 0.000 2.757 20 C HA 0.158 4.614 4.460 -0.007 0.000 0.303 20 C C 0.914 175.928 174.990 0.040 0.000 1.745 20 C CA -0.622 58.434 59.018 0.062 0.000 2.052 20 C CB -0.128 27.633 27.740 0.035 0.000 1.970 20 C HN 0.445 nan 8.230 nan 0.000 0.586 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667