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 1ev3_1_A 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 I N 0.271 120.682 120.570 -0.264 0.000 2.264 2 I HA -0.141 4.027 4.170 -0.002 0.000 0.248 2 I C 2.341 178.328 176.117 -0.217 0.000 1.111 2 I CA 1.459 62.451 61.300 -0.515 0.000 1.382 2 I CB 0.006 37.334 38.000 -1.119 0.000 1.060 2 I HN 0.274 nan 8.210 nan 0.000 0.418 3 V N 1.500 121.324 119.914 -0.150 0.000 2.358 3 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 3 V C 3.010 179.078 176.094 -0.044 0.000 1.047 3 V CA 2.360 64.609 62.300 -0.085 0.000 1.035 3 V CB -1.329 30.454 31.823 -0.065 0.000 0.658 3 V HN 0.656 nan 8.190 nan 0.000 0.452 4 E N -0.535 119.649 120.200 -0.027 0.000 2.077 4 E HA -0.283 4.065 4.350 -0.002 0.000 0.193 4 E C 2.015 178.620 176.600 0.009 0.000 0.989 4 E CA 1.487 57.885 56.400 -0.004 0.000 0.800 4 E CB -0.482 29.222 29.700 0.007 0.000 0.746 4 E HN 0.652 nan 8.360 nan 0.000 0.452 5 Q N -1.180 118.634 119.800 0.023 0.000 2.187 5 Q HA 0.052 4.391 4.340 -0.002 0.000 0.199 5 Q C 2.115 178.137 176.000 0.036 0.000 0.957 5 Q CA 1.278 57.110 55.803 0.049 0.000 0.857 5 Q CB 0.004 28.812 28.738 0.116 0.000 0.929 5 Q HN 0.693 nan 8.270 nan 0.000 0.453 6 c N -1.493 117.112 118.600 0.007 0.000 3.336 6 c HA 0.265 4.834 4.570 -0.002 0.000 0.291 6 c C 1.879 175.962 174.090 -0.011 0.000 1.363 6 c CA -0.683 55.648 56.329 0.003 0.000 1.737 6 c CB -0.358 42.149 42.510 -0.005 0.000 2.274 6 c HN 0.445 nan 8.230 nan 0.000 0.663 7 C N 1.245 120.535 119.300 -0.017 0.000 3.070 7 C HA 0.082 4.540 4.460 -0.002 0.000 0.280 7 C C 2.565 177.550 174.990 -0.008 0.000 1.264 7 C CA 1.044 60.052 59.018 -0.016 0.000 1.690 7 C CB -1.364 26.361 27.740 -0.025 0.000 2.049 7 C HN 0.797 nan 8.230 nan 0.000 0.636 8 T N -1.940 112.612 114.554 -0.003 0.000 3.034 8 T HA 0.140 4.488 4.350 -0.002 0.000 0.248 8 T C 0.506 175.208 174.700 0.003 0.000 1.040 8 T CA 0.511 62.611 62.100 0.000 0.000 1.107 8 T CB 0.009 68.878 68.868 0.002 0.000 0.932 8 T HN 0.412 nan 8.240 nan 0.000 0.474 9 S N 0.710 116.414 115.700 0.006 0.000 2.536 9 S HA 0.644 5.113 4.470 -0.002 0.000 0.271 9 S C -0.910 173.696 174.600 0.011 0.000 1.134 9 S CA -1.053 57.152 58.200 0.008 0.000 0.897 9 S CB 1.507 64.713 63.200 0.011 0.000 1.094 9 S HN 0.287 nan 8.310 nan 0.000 0.473 10 I N 1.566 122.142 120.570 0.010 0.000 2.815 10 I HA 0.221 4.389 4.170 -0.002 0.000 0.291 10 I C -0.405 175.723 176.117 0.020 0.000 1.209 10 I CA 0.185 61.493 61.300 0.012 0.000 1.431 10 I CB -0.088 37.918 38.000 0.010 0.000 1.351 10 I HN 0.880 nan 8.210 nan 0.000 0.585 11 c N 6.565 125.180 118.600 0.025 0.000 2.382 11 c HA 0.598 5.167 4.570 -0.002 0.000 0.327 11 c C 0.335 174.445 174.090 0.033 0.000 1.250 11 c CA -0.628 55.724 56.329 0.038 0.000 1.707 11 c CB 0.625 43.172 42.510 0.061 0.000 2.272 11 c HN 0.911 nan 8.230 nan 0.000 0.506 12 S N 2.798 118.516 115.700 0.031 0.000 2.593 12 S HA 0.287 4.755 4.470 -0.002 0.000 0.269 12 S C 0.921 175.540 174.600 0.031 0.000 1.334 12 S CA -0.549 57.666 58.200 0.024 0.000 1.015 12 S CB 0.291 63.502 63.200 0.018 0.000 0.912 12 S HN 0.626 nan 8.310 nan 0.000 0.541 13 L N 0.494 121.732 121.223 0.025 0.000 2.261 13 L HA -0.088 4.250 4.340 -0.002 0.000 0.216 13 L C 3.029 179.916 176.870 0.028 0.000 1.114 13 L CA 2.047 56.904 54.840 0.027 0.000 0.777 13 L CB -1.509 40.561 42.059 0.019 0.000 0.910 13 L HN 0.920 nan 8.230 nan 0.000 0.440 14 Y N -0.004 120.308 120.300 0.020 0.000 2.184 14 Y HA -0.167 4.382 4.550 -0.002 0.000 0.290 14 Y C 2.510 178.416 175.900 0.011 0.000 1.129 14 Y CA 1.572 59.679 58.100 0.011 0.000 1.144 14 Y CB -0.854 37.609 38.460 0.005 0.000 0.995 14 Y HN 0.217 nan 8.280 nan 0.000 0.513 15 Q N -0.178 119.636 119.800 0.023 0.000 2.226 15 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 15 Q C 2.216 178.257 176.000 0.068 0.000 0.975 15 Q CA 1.349 57.169 55.803 0.029 0.000 0.866 15 Q CB -0.172 28.598 28.738 0.054 0.000 0.915 15 Q HN 0.775 nan 8.270 nan 0.000 0.440 16 L N 0.517 121.800 121.223 0.101 0.000 2.201 16 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 16 L C 2.015 178.965 176.870 0.135 0.000 1.105 16 L CA 0.905 55.852 54.840 0.177 0.000 0.775 16 L CB -0.269 41.858 42.059 0.113 0.000 0.913 16 L HN 0.257 nan 8.230 nan 0.000 0.440 17 E N 0.263 120.488 120.200 0.042 0.000 2.265 17 E HA -0.201 4.147 4.350 -0.002 0.000 0.196 17 E C 1.562 178.124 176.600 -0.062 0.000 0.996 17 E CA 0.800 57.203 56.400 0.005 0.000 0.832 17 E CB -0.208 29.487 29.700 -0.008 0.000 0.756 17 E HN 0.626 nan 8.360 nan 0.000 0.491 18 N N -0.286 118.312 118.700 -0.170 0.000 2.443 18 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 18 N C 0.557 175.755 175.510 -0.519 0.000 1.037 18 N CA 0.626 53.449 53.050 -0.378 0.000 0.896 18 N CB 0.043 38.188 38.487 -0.570 0.000 0.959 18 N HN 0.207 nan 8.380 nan 0.000 0.442 19 Y N -0.223 120.077 120.300 -0.000 0.000 2.485 19 Y HA 0.264 4.814 4.550 -0.000 0.000 0.260 19 Y C 0.609 176.509 175.900 -0.000 0.000 1.173 19 Y CA -0.891 57.209 58.100 -0.000 0.000 1.252 19 Y CB -0.157 38.303 38.460 -0.000 0.000 1.123 19 Y HN 0.001 nan 8.280 nan 0.000 0.524 20 C N 0.980 120.323 119.300 0.072 0.000 2.520 20 C HA 0.171 4.630 4.460 -0.002 0.000 0.376 20 C C 1.023 176.031 174.990 0.030 0.000 1.268 20 C CA -0.856 58.192 59.018 0.051 0.000 2.414 20 C CB -0.152 27.604 27.740 0.026 0.000 2.521 20 C HN 0.506 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 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