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 2omi_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.933 174.900 0.054 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 I N 0.144 120.727 120.570 0.022 0.000 2.335 2 I HA -0.137 4.032 4.170 -0.002 0.000 0.251 2 I C 2.415 178.483 176.117 -0.080 0.000 1.129 2 I CA 1.516 62.755 61.300 -0.102 0.000 1.402 2 I CB -0.028 37.680 38.000 -0.486 0.000 1.069 2 I HN 0.248 nan 8.210 nan 0.000 0.424 3 V N 0.806 120.684 119.914 -0.061 0.000 2.283 3 V HA -0.231 3.888 4.120 -0.002 0.000 0.243 3 V C 2.310 178.391 176.094 -0.022 0.000 1.039 3 V CA 1.939 64.212 62.300 -0.046 0.000 1.016 3 V CB -0.760 31.039 31.823 -0.039 0.000 0.650 3 V HN 0.380 nan 8.190 nan 0.000 0.449 4 E N 0.252 120.447 120.200 -0.009 0.000 2.110 4 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 4 E C 2.244 178.847 176.600 0.004 0.000 0.988 4 E CA 1.263 57.663 56.400 -0.001 0.000 0.804 4 E CB -0.277 29.426 29.700 0.005 0.000 0.745 4 E HN 0.653 nan 8.360 nan 0.000 0.458 5 Q N -0.818 118.988 119.800 0.010 0.000 2.123 5 Q HA 0.002 4.341 4.340 -0.002 0.000 0.196 5 Q C 1.940 177.946 176.000 0.011 0.000 0.958 5 Q CA 1.310 57.124 55.803 0.018 0.000 0.841 5 Q CB 0.093 28.854 28.738 0.038 0.000 0.915 5 Q HN 0.365 nan 8.270 nan 0.000 0.455 6 c N -0.840 117.757 118.600 -0.004 0.000 2.634 6 c HA 0.114 4.683 4.570 -0.002 0.000 0.268 6 c C 2.397 176.477 174.090 -0.015 0.000 1.322 6 c CA -0.490 55.832 56.329 -0.012 0.000 1.737 6 c CB -0.554 41.938 42.510 -0.031 0.000 1.976 6 c HN 0.573 nan 8.230 nan 0.000 0.547 7 C N 1.147 120.437 119.300 -0.017 0.000 2.611 7 C HA 0.001 4.460 4.460 -0.002 0.000 0.282 7 C C 2.955 177.940 174.990 -0.008 0.000 1.321 7 C CA 1.420 60.429 59.018 -0.016 0.000 1.747 7 C CB -1.279 26.448 27.740 -0.021 0.000 2.124 7 C HN 0.792 nan 8.230 nan 0.000 0.531 8 T N -0.164 114.387 114.554 -0.004 0.000 2.851 8 T HA 0.007 4.356 4.350 -0.002 0.000 0.262 8 T C 0.722 175.423 174.700 0.002 0.000 1.043 8 T CA 1.453 63.553 62.100 -0.001 0.000 1.140 8 T CB -0.250 68.620 68.868 0.002 0.000 0.872 8 T HN 0.548 nan 8.240 nan 0.000 0.446 9 S N -0.295 115.407 115.700 0.004 0.000 2.595 9 S HA 0.627 5.096 4.470 -0.002 0.000 0.281 9 S C -0.653 173.952 174.600 0.008 0.000 1.117 9 S CA -1.172 57.032 58.200 0.007 0.000 0.873 9 S CB 1.332 64.538 63.200 0.010 0.000 1.108 9 S HN 0.447 nan 8.310 nan 0.000 0.477 10 I N 1.444 122.020 120.570 0.010 0.000 2.683 10 I HA 0.135 4.304 4.170 -0.002 0.000 0.286 10 I C -0.219 175.910 176.117 0.019 0.000 1.175 10 I CA -0.338 60.969 61.300 0.011 0.000 1.429 10 I CB 0.032 38.038 38.000 0.011 0.000 1.371 10 I HN 0.778 nan 8.210 nan 0.000 0.569 11 c N 6.832 125.444 118.600 0.019 0.000 2.527 11 c HA 0.236 4.805 4.570 -0.002 0.000 0.396 11 c C 0.872 174.987 174.090 0.041 0.000 1.289 11 c CA -0.611 55.737 56.329 0.032 0.000 2.047 11 c CB 0.227 42.755 42.510 0.030 0.000 2.568 11 c HN 0.880 nan 8.230 nan 0.000 0.573 12 S N 3.530 119.265 115.700 0.059 0.000 2.589 12 S HA 0.117 4.587 4.470 -0.002 0.000 0.265 12 S C 1.074 175.723 174.600 0.082 0.000 1.342 12 S CA -0.504 57.740 58.200 0.075 0.000 1.005 12 S CB 0.308 63.571 63.200 0.106 0.000 0.909 12 S HN 0.698 nan 8.310 nan 0.000 0.555 13 L N 1.204 122.479 121.223 0.086 0.000 1.991 13 L HA -0.171 4.168 4.340 -0.002 0.000 0.221 13 L C 2.221 179.169 176.870 0.130 0.000 1.079 13 L CA 2.349 57.245 54.840 0.093 0.000 0.778 13 L CB -1.525 40.586 42.059 0.087 0.000 0.893 13 L HN 0.899 nan 8.230 nan 0.000 0.437 14 Y N 0.122 120.437 120.300 0.025 0.000 2.207 14 Y HA -0.275 4.276 4.550 0.002 0.000 0.287 14 Y C 2.597 178.516 175.900 0.031 0.000 1.156 14 Y CA 2.166 60.279 58.100 0.022 0.000 1.182 14 Y CB -0.430 38.038 38.460 0.013 0.000 0.979 14 Y HN 0.454 nan 8.280 nan 0.000 0.521 15 Q N -0.138 119.645 119.800 -0.028 0.000 2.096 15 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 15 Q C 2.330 178.336 176.000 0.010 0.000 0.982 15 Q CA 2.087 57.843 55.803 -0.077 0.000 0.850 15 Q CB -0.325 28.433 28.738 0.033 0.000 0.901 15 Q HN 0.517 nan 8.270 nan 0.000 0.422 16 L N 0.576 121.835 121.223 0.061 0.000 2.012 16 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 16 L C 2.206 179.143 176.870 0.112 0.000 1.073 16 L CA 1.356 56.265 54.840 0.114 0.000 0.748 16 L CB -0.493 41.605 42.059 0.064 0.000 0.891 16 L HN 0.262 nan 8.230 nan 0.000 0.431 17 E N 0.042 120.252 120.200 0.017 0.000 2.171 17 E HA -0.295 4.054 4.350 -0.002 0.000 0.197 17 E C 1.799 178.338 176.600 -0.103 0.000 0.997 17 E CA 1.286 57.674 56.400 -0.021 0.000 0.810 17 E CB -0.240 29.457 29.700 -0.005 0.000 0.738 17 E HN 0.402 nan 8.360 nan 0.000 0.467 18 N N -0.088 118.476 118.700 -0.227 0.000 2.187 18 N HA -0.235 4.504 4.740 -0.002 0.000 0.194 18 N C 0.922 176.164 175.510 -0.446 0.000 1.002 18 N CA 1.486 54.302 53.050 -0.390 0.000 0.882 18 N CB -0.115 38.035 38.487 -0.562 0.000 1.003 18 N HN 0.263 nan 8.380 nan 0.000 0.443 19 Y N -0.866 119.391 120.300 -0.071 0.000 2.449 19 Y HA 0.328 4.876 4.550 -0.004 0.000 0.254 19 Y C 0.866 176.746 175.900 -0.033 0.000 1.140 19 Y CA -0.616 57.456 58.100 -0.046 0.000 1.272 19 Y CB -0.117 38.319 38.460 -0.039 0.000 1.114 19 Y HN 0.008 nan 8.280 nan 0.000 0.525 20 C N 1.504 120.837 119.300 0.055 0.000 2.689 20 C HA 0.118 4.577 4.460 -0.002 0.000 0.409 20 C C 0.897 175.893 174.990 0.010 0.000 1.293 20 C CA -0.551 58.488 59.018 0.035 0.000 2.136 20 C CB -0.250 27.503 27.740 0.022 0.000 2.719 20 C HN 0.384 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.709 118.700 0.014 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.053 53.050 0.005 0.000 0.885 21 N CB 0.000 38.494 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667