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 2om1_1_G 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.927 174.900 0.046 0.000 0.946 1 G CA 0.000 45.137 45.100 0.062 0.000 0.502 2 I N 0.108 120.648 120.570 -0.051 0.000 2.286 2 I HA -0.133 4.037 4.170 0.000 0.000 0.248 2 I C 2.475 178.509 176.117 -0.139 0.000 1.115 2 I CA 1.462 62.610 61.300 -0.253 0.000 1.392 2 I CB -0.045 37.543 38.000 -0.687 0.000 1.065 2 I HN 0.240 nan 8.210 nan 0.000 0.418 3 V N 0.935 120.793 119.914 -0.093 0.000 2.307 3 V HA -0.263 3.857 4.120 0.000 0.000 0.245 3 V C 2.359 178.436 176.094 -0.029 0.000 1.045 3 V CA 1.989 64.253 62.300 -0.060 0.000 1.024 3 V CB -0.689 31.106 31.823 -0.046 0.000 0.651 3 V HN 0.408 nan 8.190 nan 0.000 0.449 4 E N 0.080 120.273 120.200 -0.011 0.000 2.077 4 E HA -0.262 4.088 4.350 0.000 0.000 0.193 4 E C 2.201 178.811 176.600 0.016 0.000 0.989 4 E CA 1.597 58.000 56.400 0.005 0.000 0.800 4 E CB -0.371 29.337 29.700 0.014 0.000 0.746 4 E HN 0.727 nan 8.360 nan 0.000 0.452 5 Q N -0.819 119.000 119.800 0.031 0.000 2.167 5 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 5 Q C 0.918 176.941 176.000 0.039 0.000 0.970 5 Q CA 1.575 57.410 55.803 0.054 0.000 0.855 5 Q CB 0.072 28.882 28.738 0.119 0.000 0.911 5 Q HN 0.318 nan 8.270 nan 0.000 0.438 6 c N -1.109 117.497 118.600 0.011 0.000 3.491 6 c HA 0.367 4.937 4.570 0.000 0.000 0.298 6 c C 1.233 175.319 174.090 -0.007 0.000 1.424 6 c CA -0.732 55.599 56.329 0.004 0.000 1.772 6 c CB -0.283 42.214 42.510 -0.022 0.000 2.447 6 c HN 0.598 nan 8.230 nan 0.000 0.670 7 C N 0.751 120.046 119.300 -0.009 0.000 2.855 7 C HA 0.156 4.616 4.460 0.000 0.000 0.279 7 C C 2.118 177.106 174.990 -0.003 0.000 1.270 7 C CA 0.516 59.528 59.018 -0.010 0.000 1.702 7 C CB -1.441 26.288 27.740 -0.017 0.000 1.949 7 C HN 0.717 nan 8.230 nan 0.000 0.618 8 T N -0.404 114.151 114.554 0.003 0.000 3.138 8 T HA 0.077 4.427 4.350 0.000 0.000 0.245 8 T C 0.770 175.475 174.700 0.009 0.000 0.982 8 T CA 0.506 62.609 62.100 0.005 0.000 1.134 8 T CB 0.098 68.970 68.868 0.007 0.000 1.032 8 T HN 0.485 nan 8.240 nan 0.000 0.442 9 S N 1.235 116.943 115.700 0.013 0.000 2.509 9 S HA 0.669 5.139 4.470 0.000 0.000 0.297 9 S C -0.381 174.232 174.600 0.021 0.000 1.118 9 S CA -0.857 57.353 58.200 0.017 0.000 1.074 9 S CB 0.656 63.868 63.200 0.020 0.000 1.038 9 S HN 0.306 nan 8.310 nan 0.000 0.498 10 I N 2.190 122.773 120.570 0.022 0.000 2.517 10 I HA 0.099 4.269 4.170 0.000 0.000 0.285 10 I C 0.092 176.232 176.117 0.038 0.000 1.106 10 I CA -0.370 60.944 61.300 0.024 0.000 1.402 10 I CB 0.068 38.081 38.000 0.022 0.000 1.399 10 I HN 0.643 nan 8.210 nan 0.000 0.535 11 c N 5.961 124.587 118.600 0.043 0.000 2.499 11 c HA 0.232 4.802 4.570 0.000 0.000 0.386 11 c C 1.102 175.233 174.090 0.069 0.000 1.293 11 c CA -0.711 55.657 56.329 0.066 0.000 1.884 11 c CB -0.440 42.118 42.510 0.081 0.000 2.509 11 c HN 0.889 nan 8.230 nan 0.000 0.566 12 S N 3.898 119.650 115.700 0.087 0.000 2.589 12 S HA 0.203 4.673 4.470 0.000 0.000 0.265 12 S C 1.054 175.718 174.600 0.107 0.000 1.342 12 S CA -0.489 57.770 58.200 0.097 0.000 1.005 12 S CB 0.333 63.609 63.200 0.127 0.000 0.909 12 S HN 0.645 nan 8.310 nan 0.000 0.555 13 L N 0.238 121.522 121.223 0.102 0.000 2.127 13 L HA -0.120 4.220 4.340 0.000 0.000 0.211 13 L C 2.375 179.318 176.870 0.122 0.000 1.089 13 L CA 1.779 56.677 54.840 0.097 0.000 0.757 13 L CB -0.738 41.371 42.059 0.083 0.000 0.899 13 L HN 0.841 nan 8.230 nan 0.000 0.434 14 Y N 1.019 121.335 120.300 0.027 0.000 2.145 14 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 14 Y C 2.730 178.645 175.900 0.025 0.000 1.145 14 Y CA 1.739 59.851 58.100 0.021 0.000 1.148 14 Y CB -0.205 38.263 38.460 0.013 0.000 0.981 14 Y HN 0.174 nan 8.280 nan 0.000 0.507 15 Q N -0.247 119.584 119.800 0.052 0.000 2.119 15 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 15 Q C 2.295 178.309 176.000 0.025 0.000 0.972 15 Q CA 1.741 57.541 55.803 -0.004 0.000 0.847 15 Q CB -0.232 28.559 28.738 0.088 0.000 0.903 15 Q HN 0.505 nan 8.270 nan 0.000 0.433 16 L N 0.596 121.877 121.223 0.097 0.000 2.191 16 L HA -0.183 4.157 4.340 0.000 0.000 0.212 16 L C 2.309 179.260 176.870 0.135 0.000 1.103 16 L CA 0.908 55.862 54.840 0.191 0.000 0.769 16 L CB -0.333 41.794 42.059 0.113 0.000 0.908 16 L HN 0.328 nan 8.230 nan 0.000 0.438 17 E N 0.383 120.578 120.200 -0.009 0.000 2.209 17 E HA -0.222 4.128 4.350 0.000 0.000 0.196 17 E C 1.664 178.199 176.600 -0.108 0.000 0.993 17 E CA 0.771 57.132 56.400 -0.064 0.000 0.819 17 E CB 0.142 29.759 29.700 -0.138 0.000 0.745 17 E HN 0.496 nan 8.360 nan 0.000 0.477 18 N N -0.202 118.383 118.700 -0.191 0.000 2.364 18 N HA -0.162 4.578 4.740 0.000 0.000 0.183 18 N C 0.746 176.059 175.510 -0.328 0.000 1.022 18 N CA 0.938 53.810 53.050 -0.297 0.000 0.883 18 N CB -0.118 38.124 38.487 -0.409 0.000 0.965 18 N HN 0.362 nan 8.380 nan 0.000 0.438 19 Y N 0.153 120.421 120.300 -0.055 0.000 2.490 19 Y HA 0.162 4.712 4.550 0.000 0.000 0.281 19 Y C 1.149 177.031 175.900 -0.031 0.000 1.174 19 Y CA -0.626 57.452 58.100 -0.036 0.000 1.295 19 Y CB -0.124 38.319 38.460 -0.028 0.000 1.062 19 Y HN -0.085 nan 8.280 nan 0.000 0.522 20 C N 1.195 120.536 119.300 0.068 0.000 2.657 20 C HA 0.121 4.581 4.460 0.000 0.000 0.404 20 C C 1.089 176.088 174.990 0.016 0.000 1.291 20 C CA -0.943 58.097 59.018 0.038 0.000 2.218 20 C CB -0.206 27.541 27.740 0.012 0.000 2.687 20 C HN 0.378 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.710 118.700 0.016 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.054 53.050 0.007 0.000 0.885 21 N CB 0.000 38.493 38.487 0.010 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667