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_E 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 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.139 45.100 0.064 0.000 0.502 2 I N 0.182 120.642 120.570 -0.183 0.000 2.286 2 I HA -0.124 4.046 4.170 0.000 0.000 0.248 2 I C 2.507 178.507 176.117 -0.194 0.000 1.115 2 I CA 1.460 62.509 61.300 -0.418 0.000 1.392 2 I CB -0.055 37.383 38.000 -0.936 0.000 1.065 2 I HN 0.224 nan 8.210 nan 0.000 0.418 3 V N 0.982 120.815 119.914 -0.136 0.000 2.343 3 V HA -0.264 3.856 4.120 0.000 0.000 0.247 3 V C 2.330 178.397 176.094 -0.046 0.000 1.051 3 V CA 2.033 64.283 62.300 -0.083 0.000 1.036 3 V CB -0.677 31.108 31.823 -0.064 0.000 0.654 3 V HN 0.429 nan 8.190 nan 0.000 0.451 4 E N -0.228 119.955 120.200 -0.028 0.000 2.072 4 E HA -0.218 4.132 4.350 0.000 0.000 0.191 4 E C 2.207 178.810 176.600 0.005 0.000 0.985 4 E CA 1.214 57.610 56.400 -0.006 0.000 0.801 4 E CB -0.292 29.411 29.700 0.005 0.000 0.750 4 E HN 0.609 nan 8.360 nan 0.000 0.452 5 Q N -0.767 119.042 119.800 0.015 0.000 2.083 5 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 5 Q C 1.105 177.119 176.000 0.024 0.000 0.969 5 Q CA 1.523 57.349 55.803 0.039 0.000 0.838 5 Q CB 0.110 28.904 28.738 0.094 0.000 0.900 5 Q HN 0.362 nan 8.270 nan 0.000 0.436 6 c N -1.498 117.099 118.600 -0.004 0.000 3.228 6 c HA 0.263 4.833 4.570 0.000 0.000 0.290 6 c C 1.965 176.045 174.090 -0.018 0.000 1.301 6 c CA -0.681 55.643 56.329 -0.008 0.000 1.703 6 c CB -0.371 42.122 42.510 -0.028 0.000 2.141 6 c HN 0.595 nan 8.230 nan 0.000 0.656 7 C N 1.200 120.486 119.300 -0.022 0.000 2.735 7 C HA 0.034 4.494 4.460 0.000 0.000 0.271 7 C C 2.792 177.777 174.990 -0.009 0.000 1.281 7 C CA 1.332 60.339 59.018 -0.019 0.000 1.719 7 C CB -1.387 26.338 27.740 -0.026 0.000 2.024 7 C HN 0.791 nan 8.230 nan 0.000 0.566 8 T N -0.970 113.582 114.554 -0.003 0.000 3.031 8 T HA 0.089 4.439 4.350 0.000 0.000 0.254 8 T C 0.680 175.384 174.700 0.006 0.000 1.060 8 T CA 1.047 63.147 62.100 0.001 0.000 1.135 8 T CB -0.076 68.794 68.868 0.003 0.000 0.896 8 T HN 0.508 nan 8.240 nan 0.000 0.472 9 S N 0.013 115.718 115.700 0.009 0.000 2.661 9 S HA 0.683 5.153 4.470 0.000 0.000 0.285 9 S C -0.678 173.931 174.600 0.015 0.000 1.138 9 S CA -1.203 57.005 58.200 0.013 0.000 0.855 9 S CB 1.022 64.233 63.200 0.017 0.000 1.136 9 S HN 0.327 nan 8.310 nan 0.000 0.484 10 I N 1.458 122.038 120.570 0.017 0.000 2.505 10 I HA 0.145 4.315 4.170 0.000 0.000 0.287 10 I C 0.062 176.198 176.117 0.031 0.000 1.104 10 I CA -0.410 60.901 61.300 0.020 0.000 1.387 10 I CB -0.150 37.861 38.000 0.018 0.000 1.404 10 I HN 0.566 nan 8.210 nan 0.000 0.528 11 c N 5.596 124.217 118.600 0.036 0.000 2.593 11 c HA 0.218 4.788 4.570 0.000 0.000 0.409 11 c C 1.211 175.336 174.090 0.058 0.000 1.304 11 c CA -0.562 55.800 56.329 0.055 0.000 2.007 11 c CB 0.141 42.692 42.510 0.067 0.000 2.614 11 c HN 0.900 nan 8.230 nan 0.000 0.585 12 S N 3.514 119.259 115.700 0.075 0.000 2.608 12 S HA 0.248 4.718 4.470 0.000 0.000 0.261 12 S C 1.012 175.667 174.600 0.090 0.000 1.314 12 S CA -0.528 57.722 58.200 0.083 0.000 0.992 12 S CB 0.315 63.579 63.200 0.107 0.000 0.935 12 S HN 0.629 nan 8.310 nan 0.000 0.564 13 L N -0.168 121.108 121.223 0.090 0.000 2.083 13 L HA -0.082 4.258 4.340 0.000 0.000 0.209 13 L C 2.423 179.353 176.870 0.100 0.000 1.083 13 L CA 1.680 56.569 54.840 0.083 0.000 0.752 13 L CB -0.754 41.349 42.059 0.073 0.000 0.899 13 L HN 0.835 nan 8.230 nan 0.000 0.433 14 Y N 1.125 121.437 120.300 0.019 0.000 2.181 14 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 14 Y C 2.735 178.642 175.900 0.011 0.000 1.146 14 Y CA 1.649 59.755 58.100 0.010 0.000 1.164 14 Y CB -0.203 38.259 38.460 0.003 0.000 0.982 14 Y HN 0.163 nan 8.280 nan 0.000 0.515 15 Q N -0.118 119.707 119.800 0.042 0.000 2.124 15 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 15 Q C 2.277 178.274 176.000 -0.005 0.000 0.977 15 Q CA 1.903 57.696 55.803 -0.017 0.000 0.850 15 Q CB -0.263 28.531 28.738 0.093 0.000 0.901 15 Q HN 0.523 nan 8.270 nan 0.000 0.429 16 L N 0.533 121.793 121.223 0.061 0.000 2.131 16 L HA -0.187 4.153 4.340 0.000 0.000 0.210 16 L C 1.949 178.863 176.870 0.072 0.000 1.092 16 L CA 1.030 55.957 54.840 0.146 0.000 0.759 16 L CB -0.297 41.817 42.059 0.092 0.000 0.903 16 L HN 0.246 nan 8.230 nan 0.000 0.435 17 E N -0.166 119.977 120.200 -0.095 0.000 2.338 17 E HA -0.211 4.139 4.350 0.000 0.000 0.197 17 E C 1.624 178.077 176.600 -0.245 0.000 1.007 17 E CA 0.446 56.754 56.400 -0.152 0.000 0.849 17 E CB -0.116 29.466 29.700 -0.198 0.000 0.774 17 E HN 0.370 nan 8.360 nan 0.000 0.506 18 N N 0.279 118.745 118.700 -0.390 0.000 2.272 18 N HA -0.185 4.555 4.740 0.000 0.000 0.185 18 N C 0.773 175.938 175.510 -0.575 0.000 1.014 18 N CA 1.229 53.945 53.050 -0.556 0.000 0.870 18 N CB -0.038 37.994 38.487 -0.758 0.000 0.975 18 N HN 0.252 nan 8.380 nan 0.000 0.433 19 Y N -0.636 119.617 120.300 -0.079 0.000 2.466 19 Y HA 0.295 4.845 4.550 0.000 0.000 0.272 19 Y C 1.041 176.915 175.900 -0.044 0.000 1.169 19 Y CA -0.716 57.353 58.100 -0.052 0.000 1.285 19 Y CB -0.468 37.967 38.460 -0.041 0.000 1.078 19 Y HN -0.045 nan 8.280 nan 0.000 0.523 20 C N 1.479 120.793 119.300 0.024 0.000 2.700 20 C HA 0.058 4.518 4.460 0.000 0.000 0.397 20 C C 1.052 176.038 174.990 -0.006 0.000 1.301 20 C CA -0.858 58.166 59.018 0.009 0.000 2.219 20 C CB -0.513 27.217 27.740 -0.016 0.000 2.699 20 C HN 0.504 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.701 118.700 0.001 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667