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_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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 I N 2.415 122.843 120.570 -0.237 0.000 2.361 2 I HA -0.138 4.028 4.170 -0.007 0.000 0.251 2 I C 2.258 178.267 176.117 -0.180 0.000 1.133 2 I CA 1.264 62.294 61.300 -0.450 0.000 1.413 2 I CB 0.164 37.542 38.000 -1.037 0.000 1.073 2 I HN 0.353 nan 8.210 nan 0.000 0.424 3 V N 1.118 120.952 119.914 -0.135 0.000 2.295 3 V HA -0.234 3.882 4.120 -0.007 0.000 0.246 3 V C 2.431 178.505 176.094 -0.034 0.000 1.049 3 V CA 1.837 64.092 62.300 -0.075 0.000 1.024 3 V CB -0.729 31.058 31.823 -0.061 0.000 0.648 3 V HN 0.432 nan 8.190 nan 0.000 0.447 4 E N -0.303 119.887 120.200 -0.016 0.000 2.208 4 E HA -0.177 4.169 4.350 -0.007 0.000 0.193 4 E C 2.217 178.829 176.600 0.020 0.000 0.988 4 E CA 0.827 57.230 56.400 0.005 0.000 0.828 4 E CB -0.161 29.547 29.700 0.014 0.000 0.763 4 E HN 0.666 nan 8.360 nan 0.000 0.478 5 Q N -0.834 118.987 119.800 0.035 0.000 2.049 5 Q HA -0.044 4.292 4.340 -0.007 0.000 0.198 5 Q C 1.840 177.865 176.000 0.043 0.000 0.971 5 Q CA 1.165 57.004 55.803 0.061 0.000 0.833 5 Q CB 0.156 28.972 28.738 0.129 0.000 0.896 5 Q HN 0.237 nan 8.270 nan 0.000 0.434 6 c N -1.913 116.699 118.600 0.020 0.000 3.545 6 c HA 0.195 4.761 4.570 -0.007 0.000 0.368 6 c C 2.439 176.526 174.090 -0.005 0.000 1.400 6 c CA -0.569 55.767 56.329 0.012 0.000 1.848 6 c CB -0.465 42.053 42.510 0.013 0.000 2.576 6 c HN 0.701 nan 8.230 nan 0.000 0.683 7 C N -0.356 118.934 119.300 -0.016 0.000 2.587 7 C HA 0.109 4.565 4.460 -0.007 0.000 0.287 7 C C 2.793 177.778 174.990 -0.009 0.000 1.374 7 C CA 1.658 60.665 59.018 -0.017 0.000 1.770 7 C CB -0.922 26.801 27.740 -0.028 0.000 2.137 7 C HN 0.550 nan 8.230 nan 0.000 0.550 8 T N 0.240 114.789 114.554 -0.008 0.000 2.904 8 T HA 0.018 4.364 4.350 -0.007 0.000 0.267 8 T C 0.968 175.670 174.700 0.003 0.000 1.059 8 T CA 1.469 63.567 62.100 -0.002 0.000 1.137 8 T CB -0.165 68.702 68.868 -0.002 0.000 0.879 8 T HN 0.575 nan 8.240 nan 0.000 0.467 9 S N -1.002 114.702 115.700 0.008 0.000 2.801 9 S HA 0.662 5.128 4.470 -0.007 0.000 0.312 9 S C -1.121 173.488 174.600 0.015 0.000 1.112 9 S CA -0.807 57.401 58.200 0.013 0.000 0.943 9 S CB 0.595 63.806 63.200 0.019 0.000 1.269 9 S HN 0.026 nan 8.310 nan 0.000 0.558 10 I N 1.547 122.128 120.570 0.019 0.000 2.412 10 I HA 0.500 4.666 4.170 -0.007 0.000 0.296 10 I C 0.031 176.167 176.117 0.032 0.000 0.987 10 I CA -0.169 61.144 61.300 0.021 0.000 1.180 10 I CB 0.974 38.985 38.000 0.018 0.000 1.340 10 I HN 0.794 nan 8.210 nan 0.000 0.455 11 c N 4.088 122.709 118.600 0.036 0.000 3.080 11 c HA 0.928 5.494 4.570 -0.007 0.000 0.307 11 c C 0.145 174.266 174.090 0.051 0.000 1.311 11 c CA -0.483 55.878 56.329 0.053 0.000 1.533 11 c CB 1.224 43.776 42.510 0.070 0.000 1.970 11 c HN 0.874 nan 8.230 nan 0.000 0.467 12 S N 1.573 117.315 115.700 0.069 0.000 2.730 12 S HA 0.520 4.986 4.470 -0.007 0.000 0.284 12 S C 0.770 175.391 174.600 0.036 0.000 1.153 12 S CA -0.816 57.426 58.200 0.070 0.000 0.995 12 S CB 0.706 63.988 63.200 0.137 0.000 1.058 12 S HN 0.871 nan 8.310 nan 0.000 0.552 13 L N -0.429 120.765 121.223 -0.050 0.000 2.201 13 L HA -0.059 4.277 4.340 -0.007 0.000 0.212 13 L C 1.931 178.675 176.870 -0.210 0.000 1.105 13 L CA 1.254 55.994 54.840 -0.168 0.000 0.775 13 L CB -0.674 41.206 42.059 -0.298 0.000 0.913 13 L HN 0.728 nan 8.230 nan 0.000 0.440 14 Y N -0.504 119.805 120.300 0.015 0.000 2.395 14 Y HA -0.160 4.389 4.550 -0.002 0.000 0.293 14 Y C 2.719 178.618 175.900 -0.001 0.000 1.123 14 Y CA 0.705 58.808 58.100 0.004 0.000 1.227 14 Y CB -0.287 38.171 38.460 -0.002 0.000 1.012 14 Y HN 0.181 nan 8.280 nan 0.000 0.552 15 Q N -0.560 119.327 119.800 0.146 0.000 2.172 15 Q HA -0.117 4.220 4.340 -0.007 0.000 0.200 15 Q C 1.769 177.838 176.000 0.115 0.000 0.964 15 Q CA 0.690 56.553 55.803 0.101 0.000 0.855 15 Q CB -0.074 28.731 28.738 0.112 0.000 0.918 15 Q HN 0.349 nan 8.270 nan 0.000 0.444 16 L N 0.945 122.241 121.223 0.122 0.000 2.201 16 L HA -0.123 4.213 4.340 -0.007 0.000 0.212 16 L C 1.785 178.735 176.870 0.133 0.000 1.105 16 L CA 1.605 56.550 54.840 0.176 0.000 0.775 16 L CB -0.319 41.790 42.059 0.083 0.000 0.913 16 L HN 0.207 nan 8.230 nan 0.000 0.440 17 E N -0.650 119.577 120.200 0.045 0.000 2.204 17 E HA -0.208 4.138 4.350 -0.007 0.000 0.195 17 E C 1.582 178.157 176.600 -0.042 0.000 0.990 17 E CA 0.703 57.113 56.400 0.016 0.000 0.821 17 E CB -0.049 29.670 29.700 0.031 0.000 0.750 17 E HN 0.524 nan 8.360 nan 0.000 0.477 18 N N 0.158 118.764 118.700 -0.157 0.000 2.334 18 N HA -0.172 4.565 4.740 -0.007 0.000 0.187 18 N C 0.753 175.974 175.510 -0.481 0.000 1.016 18 N CA 1.131 53.951 53.050 -0.383 0.000 0.879 18 N CB -0.149 37.962 38.487 -0.626 0.000 0.965 18 N HN 0.342 nan 8.380 nan 0.000 0.438 19 Y N -0.487 119.820 120.300 0.011 0.000 2.485 19 Y HA 0.279 4.827 4.550 -0.005 0.000 0.260 19 Y C 0.740 176.643 175.900 0.004 0.000 1.173 19 Y CA -0.934 57.170 58.100 0.006 0.000 1.252 19 Y CB -0.218 38.244 38.460 0.004 0.000 1.123 19 Y HN -0.115 nan 8.280 nan 0.000 0.524 20 C N 1.692 121.041 119.300 0.082 0.000 2.604 20 C HA 0.182 4.638 4.460 -0.007 0.000 0.396 20 C C 0.940 175.950 174.990 0.035 0.000 1.282 20 C CA -0.969 58.081 59.018 0.053 0.000 2.292 20 C CB -0.028 27.730 27.740 0.030 0.000 2.633 20 C HN 0.418 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.500 38.487 0.022 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667