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 1ans_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSccPcYWGG cPWGQNcYPE GcSGPKV 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 R HA 0.000 4.376 4.340 0.060 0.000 0.208 1 R C 0.000 176.369 176.300 0.114 0.000 0.893 1 R CA 0.000 56.146 56.100 0.076 0.000 0.921 1 R CB 0.000 30.345 30.300 0.075 0.000 0.687 2 S N 0.152 115.903 115.700 0.087 0.000 2.116 2 S HA -0.075 4.623 4.470 0.101 -0.167 0.173 2 S C 1.095 175.727 174.600 0.054 0.000 1.419 2 S CA -0.265 57.976 58.200 0.068 0.000 2.163 2 S CB 0.513 63.724 63.200 0.019 0.000 0.340 2 S HN 0.096 8.444 8.310 0.064 0.000 0.358 3 c N 0.623 119.228 118.600 0.007 0.000 1.810 3 c HA -0.282 4.334 4.570 -0.002 -0.048 0.195 3 c C -0.143 173.928 174.090 -0.032 0.000 1.005 3 c CA -0.131 56.229 56.329 0.051 0.000 3.175 3 c CB -2.254 40.395 42.510 0.232 0.000 1.828 3 c HN 0.267 8.486 8.230 -0.017 0.000 0.229 4 c N 4.881 123.329 118.600 -0.254 0.000 2.820 4 c HA -0.021 4.227 4.570 -0.537 0.000 0.359 4 c C -1.145 172.756 174.090 -0.315 0.000 1.357 4 c CA -0.339 55.702 56.329 -0.480 0.000 2.197 4 c CB -1.139 40.863 42.510 -0.847 0.000 2.569 4 c HN 0.014 8.118 8.230 -0.282 -0.043 0.753 5 P HA 0.049 4.020 4.420 -0.749 0.000 0.274 5 P C -0.009 176.997 177.300 -0.491 0.000 1.256 5 P CA -0.684 62.139 63.100 -0.463 0.000 0.795 5 P CB 0.874 32.483 31.700 -0.151 0.000 1.038 6 c N -4.184 114.007 118.600 -0.681 0.000 2.440 6 c HA -0.127 4.580 4.570 -0.012 -0.144 0.282 6 c C 2.342 176.272 174.090 -0.267 0.000 1.223 6 c CA 1.772 57.906 56.329 -0.325 0.000 1.744 6 c CB -0.942 41.419 42.510 -0.249 0.000 2.061 6 c HN 0.410 8.119 8.230 -0.868 0.000 0.456 7 Y N -2.983 117.388 120.300 0.119 0.000 2.173 7 Y HA -0.371 4.240 4.550 0.102 0.000 0.282 7 Y C 0.820 176.847 175.900 0.212 0.000 1.192 7 Y CA 1.298 59.476 58.100 0.130 0.000 1.176 7 Y CB -0.724 37.800 38.460 0.106 0.000 0.969 7 Y HN 0.161 7.519 8.280 -1.536 0.000 0.519 8 W N 1.650 123.026 121.300 0.125 0.000 1.853 8 W HA 0.155 4.846 4.660 0.052 0.000 0.290 8 W C -0.459 176.003 176.519 -0.094 0.000 0.821 8 W CA -1.911 55.464 57.345 0.050 0.000 2.222 8 W CB -0.928 28.599 29.460 0.111 0.000 2.392 8 W HN -0.784 7.518 8.180 0.235 0.019 0.420 9 G N -0.240 108.594 108.800 0.057 0.000 3.061 9 G HA2 -0.163 3.809 3.960 -0.172 0.000 0.208 9 G HA3 -0.163 3.785 3.960 -0.019 0.000 0.208 9 G C -1.198 173.589 174.900 -0.189 0.000 1.175 9 G CA 0.379 45.421 45.100 -0.098 0.000 0.812 9 G HN -0.482 7.898 8.290 0.150 0.000 0.523 10 G N -1.957 106.715 108.800 -0.213 0.000 4.100 10 G HA2 0.167 4.002 3.960 -0.208 0.000 0.294 10 G HA3 0.167 4.138 3.960 0.019 0.000 0.294 10 G C -0.688 173.935 174.900 -0.462 0.000 1.040 10 G CA -1.332 43.654 45.100 -0.190 0.000 0.829 10 G HN -0.350 7.791 8.290 -0.073 0.106 0.505 11 c N 0.030 117.793 118.600 -1.395 0.000 2.480 11 c HA 0.424 4.054 4.570 -1.568 0.000 0.344 11 c C -0.457 172.960 174.090 -1.121 0.000 1.380 11 c CA -2.651 52.346 56.329 -2.220 0.000 2.386 11 c CB -0.221 39.717 42.510 -4.287 0.000 2.210 11 c HN -0.623 6.712 8.230 -1.383 0.065 0.640 12 P HA -0.041 4.249 4.420 -0.216 0.000 0.215 12 P C 0.948 178.086 177.300 -0.270 0.000 1.160 12 P CA 1.775 64.684 63.100 -0.318 0.000 0.869 12 P CB 0.158 31.864 31.700 0.011 0.000 0.782 13 W N -0.810 120.359 121.300 -0.219 0.000 3.441 13 W HA 0.048 4.649 4.660 -0.099 0.000 0.361 13 W C -1.652 174.769 176.519 -0.162 0.000 1.184 13 W CA -1.583 55.675 57.345 -0.145 0.000 1.746 13 W CB -1.423 27.973 29.460 -0.107 0.000 0.961 13 W HN -0.224 7.809 8.180 -0.245 0.000 0.787 14 G N -3.792 104.716 108.800 -0.488 0.000 2.341 14 G HA2 -0.047 3.838 3.960 -0.169 0.000 0.299 14 G HA3 -0.047 3.720 3.960 -0.470 -0.089 0.299 14 G C -2.702 171.983 174.900 -0.357 0.000 1.274 14 G CA -0.164 44.711 45.100 -0.375 0.000 0.853 14 G HN -0.732 7.137 8.290 -0.507 0.117 0.493 15 Q N -1.775 117.875 119.800 -0.250 0.000 3.331 15 Q HA 0.083 4.289 4.340 -0.225 0.000 0.279 15 Q C -0.616 175.282 176.000 -0.171 0.000 1.025 15 Q CA -1.195 54.491 55.803 -0.194 0.000 0.743 15 Q CB 1.811 30.483 28.738 -0.110 0.000 2.725 15 Q HN -0.093 8.115 8.270 -0.187 -0.050 0.380 16 N N 0.323 118.964 118.700 -0.099 0.000 3.170 16 N HA 0.099 4.850 4.740 -0.060 -0.047 0.305 16 N C -0.644 174.847 175.510 -0.032 0.000 1.499 16 N CA -0.575 52.440 53.050 -0.058 0.000 1.110 16 N CB -0.884 37.575 38.487 -0.048 0.000 1.390 16 N HN 0.284 8.612 8.380 -0.087 0.000 0.508 17 c N -0.162 118.448 118.600 0.017 0.000 2.618 17 c HA -0.014 4.469 4.570 -0.145 0.000 0.264 17 c C -0.962 172.939 174.090 -0.315 0.000 1.334 17 c CA 0.719 56.988 56.329 -0.100 0.000 1.731 17 c CB 0.136 42.632 42.510 -0.022 0.000 1.852 17 c HN -0.118 8.102 8.230 0.068 0.050 0.566 18 Y N -3.320 116.923 120.300 -0.096 0.000 2.473 18 Y HA 0.373 4.878 4.550 -0.075 0.000 0.345 18 Y C -1.478 174.372 175.900 -0.082 0.000 0.932 18 Y CA -3.121 54.922 58.100 -0.095 0.000 1.124 18 Y CB -1.067 37.311 38.460 -0.137 0.000 1.162 18 Y HN -0.393 7.943 8.280 0.199 0.063 0.629 19 P HA -0.011 4.427 4.420 0.030 0.000 0.219 19 P C -0.594 176.714 177.300 0.014 0.000 1.154 19 P CA 0.980 64.087 63.100 0.013 0.000 0.826 19 P CB 0.507 32.199 31.700 -0.012 0.000 0.795 20 E N -1.179 119.018 120.200 -0.005 0.000 4.170 20 E HA 0.213 4.573 4.350 0.017 0.000 0.215 20 E C -1.126 175.475 176.600 0.001 0.000 1.119 20 E CA -0.354 56.047 56.400 0.002 0.000 1.396 20 E CB 0.074 29.768 29.700 -0.009 0.000 1.182 20 E HN 0.051 8.392 8.360 -0.031 0.000 0.438 21 G N -0.988 107.828 108.800 0.026 0.000 1.824 21 G HA2 -0.011 3.974 3.960 0.043 0.000 0.294 21 G HA3 -0.011 3.952 3.960 0.006 0.000 0.294 21 G C -1.746 173.239 174.900 0.141 0.000 1.796 21 G CA 0.292 45.418 45.100 0.043 0.000 0.919 21 G HN -0.462 7.856 8.290 0.046 0.000 0.595 22 c N 1.023 119.692 118.600 0.115 0.000 2.472 22 c HA -0.012 4.595 4.570 0.061 0.000 0.278 22 c C 0.241 174.429 174.090 0.164 0.000 1.447 22 c CA 0.575 56.963 56.329 0.099 0.000 1.773 22 c CB -0.318 42.220 42.510 0.046 0.000 1.793 22 c HN 0.181 8.459 8.230 0.080 0.000 0.544 23 S N -3.225 112.578 115.700 0.173 0.000 2.904 23 S HA 0.093 4.694 4.470 0.219 0.000 0.260 23 S C 0.313 174.985 174.600 0.119 0.000 1.000 23 S CA 0.039 58.336 58.200 0.162 0.000 1.274 23 S CB 0.773 64.029 63.200 0.093 0.000 1.196 23 S HN -0.270 8.059 8.310 0.132 0.059 0.678 24 G N 2.268 111.109 108.800 0.069 0.000 2.421 24 G HA2 0.010 3.971 3.960 0.001 0.000 0.238 24 G HA3 0.010 3.938 3.960 -0.055 0.000 0.238 24 G C -1.528 173.342 174.900 -0.050 0.000 1.544 24 G CA -0.489 44.602 45.100 -0.015 0.000 1.044 24 G HN -0.443 7.790 8.290 0.088 0.109 0.537 25 P HA 0.169 4.550 4.420 -0.064 0.000 0.307 25 P C -0.940 176.197 177.300 -0.271 0.000 1.306 25 P CA -0.815 62.207 63.100 -0.130 0.000 0.742 25 P CB 1.082 32.712 31.700 -0.117 0.000 1.349 26 K N -2.055 118.218 120.400 -0.212 0.000 1.965 26 K HA -0.353 3.853 4.320 -0.190 0.000 0.214 26 K C -0.202 176.048 176.600 -0.583 0.000 1.046 26 K CA 2.231 58.353 56.287 -0.275 0.000 0.944 26 K CB 0.037 32.478 32.500 -0.098 0.000 0.726 26 K HN 0.041 8.213 8.250 -0.129 0.000 0.441 27 V N 0.000 119.704 119.914 -0.350 0.000 2.409 27 V HA 0.000 3.912 4.120 -0.351 -0.002 0.244 27 V CA 0.000 62.106 62.300 -0.323 0.000 1.235 27 V CB 0.000 31.721 31.823 -0.170 0.000 1.184 27 V HN 0.000 8.053 8.190 -0.228 0.000 0.556