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 2om0_1_k 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 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 I N 0.983 121.451 120.570 -0.171 0.000 2.286 2 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 2 I C 2.303 178.289 176.117 -0.218 0.000 1.115 2 I CA 1.404 62.421 61.300 -0.472 0.000 1.392 2 I CB 0.055 37.503 38.000 -0.920 0.000 1.065 2 I HN 0.322 nan 8.210 nan 0.000 0.418 3 V N 0.968 120.800 119.914 -0.137 0.000 2.270 3 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 3 V C 2.382 178.450 176.094 -0.043 0.000 1.043 3 V CA 2.024 64.276 62.300 -0.081 0.000 1.014 3 V CB -0.690 31.097 31.823 -0.060 0.000 0.645 3 V HN 0.400 nan 8.190 nan 0.000 0.447 4 E N 0.070 120.255 120.200 -0.024 0.000 2.070 4 E HA -0.294 4.055 4.350 -0.000 0.000 0.197 4 E C 2.182 178.788 176.600 0.009 0.000 1.004 4 E CA 1.942 58.341 56.400 -0.002 0.000 0.805 4 E CB -0.345 29.361 29.700 0.010 0.000 0.744 4 E HN 0.727 nan 8.360 nan 0.000 0.451 5 Q N -0.700 119.112 119.800 0.021 0.000 2.049 5 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 5 Q C 1.320 177.338 176.000 0.030 0.000 0.971 5 Q CA 1.768 57.599 55.803 0.046 0.000 0.833 5 Q CB -0.025 28.778 28.738 0.109 0.000 0.896 5 Q HN 0.356 nan 8.270 nan 0.000 0.434 6 c N -0.660 117.940 118.600 -0.000 0.000 2.906 6 c HA 0.297 4.867 4.570 -0.000 0.000 0.274 6 c C 1.909 175.992 174.090 -0.012 0.000 1.257 6 c CA -0.648 55.679 56.329 -0.004 0.000 1.695 6 c CB -0.620 41.873 42.510 -0.029 0.000 1.958 6 c HN 0.652 nan 8.230 nan 0.000 0.619 7 C N 1.076 120.366 119.300 -0.016 0.000 2.865 7 C HA 0.033 4.493 4.460 -0.000 0.000 0.280 7 C C 2.733 177.720 174.990 -0.005 0.000 1.255 7 C CA 1.208 60.217 59.018 -0.014 0.000 1.705 7 C CB -1.285 26.443 27.740 -0.021 0.000 2.080 7 C HN 0.797 nan 8.230 nan 0.000 0.591 8 T N -2.925 111.629 114.554 0.001 0.000 3.031 8 T HA 0.111 4.461 4.350 -0.000 0.000 0.254 8 T C 0.674 175.379 174.700 0.008 0.000 1.060 8 T CA 0.591 62.694 62.100 0.004 0.000 1.135 8 T CB 0.126 68.998 68.868 0.007 0.000 0.896 8 T HN 0.249 nan 8.240 nan 0.000 0.472 9 S N -0.003 115.704 115.700 0.012 0.000 2.564 9 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 9 S C -0.639 173.973 174.600 0.019 0.000 1.124 9 S CA -0.937 57.272 58.200 0.015 0.000 0.869 9 S CB 1.540 64.751 63.200 0.019 0.000 1.105 9 S HN 0.403 nan 8.310 nan 0.000 0.472 10 I N 1.791 122.372 120.570 0.019 0.000 2.598 10 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 10 I C -0.107 176.032 176.117 0.037 0.000 1.140 10 I CA -0.063 61.251 61.300 0.023 0.000 1.420 10 I CB -0.060 37.952 38.000 0.020 0.000 1.387 10 I HN 0.416 nan 8.210 nan 0.000 0.553 11 c N 5.692 124.319 118.600 0.045 0.000 2.369 11 c HA 0.323 4.893 4.570 -0.000 0.000 0.358 11 c C 1.021 175.154 174.090 0.072 0.000 1.274 11 c CA -0.683 55.689 56.329 0.072 0.000 1.935 11 c CB 0.296 42.861 42.510 0.092 0.000 2.431 11 c HN 0.912 nan 8.230 nan 0.000 0.545 12 S N 3.480 119.233 115.700 0.088 0.000 2.589 12 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 12 S C 1.030 175.696 174.600 0.111 0.000 1.342 12 S CA -0.523 57.733 58.200 0.094 0.000 1.005 12 S CB 0.341 63.605 63.200 0.107 0.000 0.909 12 S HN 0.648 nan 8.310 nan 0.000 0.555 13 L N 0.032 121.315 121.223 0.100 0.000 2.191 13 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 13 L C 2.331 179.265 176.870 0.108 0.000 1.103 13 L CA 1.627 56.520 54.840 0.089 0.000 0.769 13 L CB -0.677 41.423 42.059 0.069 0.000 0.908 13 L HN 0.857 nan 8.230 nan 0.000 0.438 14 Y N 0.983 121.298 120.300 0.025 0.000 2.163 14 Y HA -0.280 4.270 4.550 -0.000 0.000 0.288 14 Y C 2.757 178.671 175.900 0.022 0.000 1.136 14 Y CA 1.636 59.747 58.100 0.019 0.000 1.147 14 Y CB -0.067 38.399 38.460 0.010 0.000 0.987 14 Y HN 0.143 nan 8.280 nan 0.000 0.509 15 Q N 0.017 119.974 119.800 0.263 0.000 2.170 15 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 15 Q C 2.177 178.243 176.000 0.110 0.000 0.976 15 Q CA 1.802 57.706 55.803 0.169 0.000 0.858 15 Q CB -0.173 28.677 28.738 0.187 0.000 0.907 15 Q HN 0.545 nan 8.270 nan 0.000 0.433 16 L N 0.224 121.529 121.223 0.137 0.000 2.217 16 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 16 L C 2.257 179.208 176.870 0.136 0.000 1.107 16 L CA 0.737 55.708 54.840 0.218 0.000 0.783 16 L CB -0.257 41.877 42.059 0.126 0.000 0.919 16 L HN 0.249 nan 8.230 nan 0.000 0.442 17 E N 0.713 120.894 120.200 -0.031 0.000 2.265 17 E HA -0.221 4.128 4.350 -0.000 0.000 0.196 17 E C 1.621 178.127 176.600 -0.156 0.000 0.996 17 E CA 0.963 57.296 56.400 -0.111 0.000 0.832 17 E CB 0.077 29.639 29.700 -0.230 0.000 0.756 17 E HN 0.527 nan 8.360 nan 0.000 0.491 18 N N -0.843 117.719 118.700 -0.230 0.000 2.289 18 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 18 N C 0.675 175.969 175.510 -0.360 0.000 1.016 18 N CA 0.927 53.776 53.050 -0.334 0.000 0.872 18 N CB -0.004 38.219 38.487 -0.442 0.000 0.973 18 N HN 0.247 nan 8.380 nan 0.000 0.433 19 Y N -0.101 120.167 120.300 -0.052 0.000 2.490 19 Y HA 0.209 4.759 4.550 0.000 0.000 0.281 19 Y C 0.812 176.692 175.900 -0.034 0.000 1.174 19 Y CA -0.733 57.346 58.100 -0.035 0.000 1.295 19 Y CB -0.355 38.090 38.460 -0.024 0.000 1.062 19 Y HN -0.009 nan 8.280 nan 0.000 0.522 20 C N 1.165 120.498 119.300 0.057 0.000 2.700 20 C HA 0.000 4.460 4.460 -0.000 0.000 0.397 20 C C 1.280 176.275 174.990 0.008 0.000 1.301 20 C CA -0.825 58.208 59.018 0.025 0.000 2.219 20 C CB -0.324 27.412 27.740 -0.007 0.000 2.699 20 C HN 0.500 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.051 53.050 0.002 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667