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 2vk0_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 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.121 45.100 0.036 0.000 0.502 2 I N 1.488 122.048 120.570 -0.017 0.000 2.226 2 I HA -0.093 4.072 4.170 -0.007 0.000 0.245 2 I C 2.584 178.616 176.117 -0.141 0.000 1.100 2 I CA 1.665 62.903 61.300 -0.103 0.000 1.374 2 I CB -0.003 37.797 38.000 -0.335 0.000 1.057 2 I HN 0.330 nan 8.210 nan 0.000 0.413 3 V N 0.448 120.262 119.914 -0.166 0.000 2.407 3 V HA -0.254 3.862 4.120 -0.007 0.000 0.248 3 V C 2.402 178.454 176.094 -0.069 0.000 1.055 3 V CA 2.010 64.235 62.300 -0.125 0.000 1.049 3 V CB -0.814 30.941 31.823 -0.113 0.000 0.662 3 V HN 0.405 nan 8.190 nan 0.000 0.455 4 E N -0.181 119.990 120.200 -0.048 0.000 2.112 4 E HA -0.178 4.167 4.350 -0.007 0.000 0.190 4 E C 2.181 178.769 176.600 -0.021 0.000 0.979 4 E CA 1.001 57.385 56.400 -0.027 0.000 0.814 4 E CB -0.321 29.370 29.700 -0.015 0.000 0.762 4 E HN 0.690 nan 8.360 nan 0.000 0.460 5 Q N 0.092 119.881 119.800 -0.019 0.000 2.050 5 Q HA -0.187 4.149 4.340 -0.007 0.000 0.202 5 Q C 1.808 177.801 176.000 -0.011 0.000 0.980 5 Q CA 1.945 57.743 55.803 -0.007 0.000 0.840 5 Q CB -0.247 28.494 28.738 0.005 0.000 0.898 5 Q HN 0.351 nan 8.270 nan 0.000 0.424 6 c N -0.389 118.196 118.600 -0.026 0.000 2.422 6 c HA -0.102 4.464 4.570 -0.007 0.000 0.279 6 c C 2.925 177.003 174.090 -0.020 0.000 1.305 6 c CA 0.602 56.917 56.329 -0.024 0.000 1.757 6 c CB -1.132 41.352 42.510 -0.043 0.000 1.962 6 c HN 0.765 nan 8.230 nan 0.000 0.499 7 C N 0.168 119.454 119.300 -0.023 0.000 2.507 7 C HA 0.008 4.463 4.460 -0.007 0.000 0.280 7 C C 2.851 177.835 174.990 -0.011 0.000 1.345 7 C CA 1.480 60.487 59.018 -0.018 0.000 1.736 7 C CB -1.288 26.439 27.740 -0.021 0.000 2.060 7 C HN 0.656 nan 8.230 nan 0.000 0.498 8 T N 0.299 114.847 114.554 -0.010 0.000 2.937 8 T HA 0.068 4.413 4.350 -0.007 0.000 0.260 8 T C 0.913 175.612 174.700 -0.002 0.000 1.051 8 T CA 1.297 63.394 62.100 -0.005 0.000 1.141 8 T CB -0.095 68.771 68.868 -0.004 0.000 0.879 8 T HN 0.746 nan 8.240 nan 0.000 0.459 9 S N 0.715 116.415 115.700 -0.001 0.000 3.144 9 S HA 0.608 5.074 4.470 -0.007 0.000 0.325 9 S C -0.431 174.172 174.600 0.005 0.000 1.161 9 S CA -1.248 56.954 58.200 0.003 0.000 0.920 9 S CB 0.438 63.641 63.200 0.006 0.000 1.340 9 S HN 0.414 nan 8.310 nan 0.000 0.681 10 I N -0.665 119.910 120.570 0.009 0.000 2.638 10 I HA 0.668 4.834 4.170 -0.007 0.000 0.286 10 I C -0.712 175.417 176.117 0.019 0.000 1.088 10 I CA -0.584 60.724 61.300 0.014 0.000 1.397 10 I CB 0.427 38.438 38.000 0.017 0.000 1.414 10 I HN 0.572 nan 8.210 nan 0.000 0.566 11 c N 4.673 123.286 118.600 0.021 0.000 2.535 11 c HA 0.613 5.179 4.570 -0.007 0.000 0.319 11 c C 0.304 174.420 174.090 0.043 0.000 1.171 11 c CA -0.275 56.072 56.329 0.029 0.000 1.394 11 c CB 1.729 44.245 42.510 0.010 0.000 1.990 11 c HN 0.992 nan 8.230 nan 0.000 0.466 12 S N 3.786 119.530 115.700 0.072 0.000 2.608 12 S HA 0.562 5.028 4.470 -0.007 0.000 0.291 12 S C 0.802 175.451 174.600 0.082 0.000 1.146 12 S CA -0.733 57.531 58.200 0.107 0.000 1.043 12 S CB 0.768 64.082 63.200 0.190 0.000 1.037 12 S HN 0.675 nan 8.310 nan 0.000 0.520 13 L N 0.440 121.676 121.223 0.022 0.000 2.191 13 L HA -0.096 4.239 4.340 -0.007 0.000 0.212 13 L C 1.905 178.719 176.870 -0.092 0.000 1.103 13 L CA 1.286 56.081 54.840 -0.075 0.000 0.769 13 L CB -0.747 41.205 42.059 -0.178 0.000 0.908 13 L HN 0.744 nan 8.230 nan 0.000 0.438 14 Y N 0.319 120.635 120.300 0.028 0.000 2.181 14 Y HA -0.271 4.278 4.550 -0.003 0.000 0.288 14 Y C 2.807 178.734 175.900 0.045 0.000 1.146 14 Y CA 1.353 59.471 58.100 0.030 0.000 1.164 14 Y CB -0.444 38.029 38.460 0.021 0.000 0.982 14 Y HN 0.190 nan 8.280 nan 0.000 0.515 15 Q N -0.264 119.661 119.800 0.207 0.000 2.167 15 Q HA -0.144 4.192 4.340 -0.007 0.000 0.202 15 Q C 2.129 178.245 176.000 0.193 0.000 0.970 15 Q CA 1.218 57.121 55.803 0.166 0.000 0.855 15 Q CB -0.242 28.578 28.738 0.136 0.000 0.911 15 Q HN 0.511 nan 8.270 nan 0.000 0.438 16 L N 0.400 121.709 121.223 0.143 0.000 2.291 16 L HA -0.124 4.212 4.340 -0.007 0.000 0.214 16 L C 2.171 179.149 176.870 0.181 0.000 1.120 16 L CA 0.665 55.596 54.840 0.152 0.000 0.799 16 L CB -0.185 41.901 42.059 0.044 0.000 0.925 16 L HN 0.276 nan 8.230 nan 0.000 0.446 17 E N 0.364 120.632 120.200 0.113 0.000 2.268 17 E HA -0.235 4.111 4.350 -0.007 0.000 0.195 17 E C 1.730 178.372 176.600 0.070 0.000 0.995 17 E CA 0.460 56.904 56.400 0.073 0.000 0.836 17 E CB 0.123 29.849 29.700 0.043 0.000 0.763 17 E HN 0.350 nan 8.360 nan 0.000 0.491 18 N N -0.240 118.505 118.700 0.075 0.000 2.364 18 N HA -0.168 4.568 4.740 -0.007 0.000 0.183 18 N C 0.497 175.864 175.510 -0.240 0.000 1.022 18 N CA 1.073 54.064 53.050 -0.098 0.000 0.883 18 N CB -0.064 38.311 38.487 -0.187 0.000 0.965 18 N HN 0.272 nan 8.380 nan 0.000 0.438 19 Y N -0.703 119.601 120.300 0.007 0.000 2.468 19 Y HA 0.285 4.833 4.550 -0.004 0.000 0.268 19 Y C 0.702 176.602 175.900 0.000 0.000 1.177 19 Y CA -0.674 57.428 58.100 0.003 0.000 1.265 19 Y CB -0.078 38.384 38.460 0.002 0.000 1.103 19 Y HN -0.038 nan 8.280 nan 0.000 0.522 20 C N 1.333 120.686 119.300 0.088 0.000 2.605 20 C HA 0.136 4.591 4.460 -0.007 0.000 0.404 20 C C 0.860 175.863 174.990 0.021 0.000 1.284 20 C CA -0.889 58.159 59.018 0.050 0.000 2.199 20 C CB -0.430 27.329 27.740 0.031 0.000 2.647 20 C HN 0.507 nan 8.230 nan 0.000 0.604 21 N N 0.000 118.712 118.700 0.020 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.055 53.050 0.009 0.000 0.885 21 N CB 0.000 38.494 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667