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 1w8p_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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.812 174.900 -0.147 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 I N -0.428 119.991 120.570 -0.253 0.000 4.300 2 I HA -0.373 3.789 4.170 -0.013 0.000 0.079 2 I C 2.087 178.058 176.117 -0.244 0.000 0.562 2 I CA 2.056 63.037 61.300 -0.531 0.000 1.126 2 I CB -1.175 36.178 38.000 -1.078 0.000 1.002 2 I HN 0.248 nan 8.210 nan 0.000 0.174 3 V N 1.051 120.866 119.914 -0.166 0.000 2.287 3 V HA -0.311 3.802 4.120 -0.013 0.000 0.248 3 V C 2.142 178.202 176.094 -0.057 0.000 1.053 3 V CA 2.808 65.050 62.300 -0.096 0.000 1.027 3 V CB -0.697 31.084 31.823 -0.071 0.000 0.646 3 V HN 0.531 nan 8.190 nan 0.000 0.447 4 E N -0.005 120.171 120.200 -0.040 0.000 2.058 4 E HA -0.282 4.061 4.350 -0.013 0.000 0.194 4 E C 2.273 178.871 176.600 -0.003 0.000 0.997 4 E CA 1.814 58.206 56.400 -0.013 0.000 0.801 4 E CB -0.297 29.403 29.700 0.001 0.000 0.746 4 E HN 0.725 nan 8.360 nan 0.000 0.450 5 Q N -0.622 119.180 119.800 0.003 0.000 2.137 5 Q HA -0.078 4.255 4.340 -0.013 0.000 0.198 5 Q C 1.293 177.304 176.000 0.019 0.000 0.960 5 Q CA 1.465 57.287 55.803 0.032 0.000 0.847 5 Q CB 0.073 28.866 28.738 0.093 0.000 0.915 5 Q HN 0.348 nan 8.270 nan 0.000 0.448 6 c N -0.732 117.859 118.600 -0.016 0.000 2.926 6 c HA 0.272 4.835 4.570 -0.013 0.000 0.272 6 c C 2.069 176.147 174.090 -0.020 0.000 1.249 6 c CA -0.591 55.729 56.329 -0.014 0.000 1.691 6 c CB -0.470 42.018 42.510 -0.037 0.000 1.983 6 c HN 0.650 nan 8.230 nan 0.000 0.615 7 C N 1.002 120.287 119.300 -0.025 0.000 2.674 7 C HA 0.027 4.480 4.460 -0.013 0.000 0.276 7 C C 2.659 177.643 174.990 -0.010 0.000 1.300 7 C CA 1.280 60.286 59.018 -0.020 0.000 1.732 7 C CB -1.263 26.460 27.740 -0.028 0.000 2.076 7 C HN 0.784 nan 8.230 nan 0.000 0.548 8 T N -2.443 112.108 114.554 -0.005 0.000 3.037 8 T HA 0.102 4.445 4.350 -0.013 0.000 0.252 8 T C 0.593 175.296 174.700 0.005 0.000 1.073 8 T CA 0.618 62.718 62.100 0.000 0.000 1.091 8 T CB 0.084 68.954 68.868 0.002 0.000 0.935 8 T HN 0.369 nan 8.240 nan 0.000 0.488 9 S N 0.103 115.809 115.700 0.009 0.000 2.540 9 S HA 0.596 5.059 4.470 -0.013 0.000 0.275 9 S C -0.806 173.805 174.600 0.018 0.000 1.123 9 S CA -1.049 57.159 58.200 0.014 0.000 0.907 9 S CB 1.028 64.240 63.200 0.020 0.000 1.081 9 S HN 0.342 nan 8.310 nan 0.000 0.476 10 I N 3.112 123.694 120.570 0.019 0.000 2.598 10 I HA 0.132 4.295 4.170 -0.013 0.000 0.284 10 I C 0.057 176.194 176.117 0.034 0.000 1.140 10 I CA -0.154 61.159 61.300 0.021 0.000 1.420 10 I CB 0.109 38.121 38.000 0.020 0.000 1.387 10 I HN 0.566 nan 8.210 nan 0.000 0.553 11 c N 5.680 124.302 118.600 0.037 0.000 2.341 11 c HA 0.396 4.958 4.570 -0.013 0.000 0.338 11 c C 0.840 174.964 174.090 0.057 0.000 1.257 11 c CA -0.619 55.745 56.329 0.058 0.000 1.883 11 c CB 0.875 43.428 42.510 0.071 0.000 2.334 11 c HN 0.887 nan 8.230 nan 0.000 0.524 12 S N 3.226 118.974 115.700 0.080 0.000 2.624 12 S HA 0.359 4.821 4.470 -0.013 0.000 0.263 12 S C 1.075 175.698 174.600 0.038 0.000 1.287 12 S CA -0.560 57.690 58.200 0.082 0.000 0.990 12 S CB 0.307 63.610 63.200 0.172 0.000 0.950 12 S HN 0.623 nan 8.310 nan 0.000 0.561 13 L N -0.275 120.910 121.223 -0.064 0.000 2.042 13 L HA -0.157 4.175 4.340 -0.013 0.000 0.210 13 L C 2.387 179.138 176.870 -0.199 0.000 1.076 13 L CA 1.656 56.385 54.840 -0.186 0.000 0.749 13 L CB -0.971 40.873 42.059 -0.358 0.000 0.893 13 L HN 0.708 nan 8.230 nan 0.000 0.432 14 Y N 0.644 120.957 120.300 0.022 0.000 2.128 14 Y HA -0.305 4.238 4.550 -0.012 0.000 0.284 14 Y C 2.851 178.760 175.900 0.014 0.000 1.154 14 Y CA 1.588 59.696 58.100 0.013 0.000 1.149 14 Y CB -0.755 37.709 38.460 0.007 0.000 0.976 14 Y HN 0.260 nan 8.280 nan 0.000 0.505 15 Q N -0.297 119.610 119.800 0.178 0.000 2.172 15 Q HA -0.090 4.243 4.340 -0.013 0.000 0.200 15 Q C 2.150 178.235 176.000 0.143 0.000 0.964 15 Q CA 1.261 57.139 55.803 0.125 0.000 0.855 15 Q CB -0.345 28.474 28.738 0.135 0.000 0.918 15 Q HN 0.486 nan 8.270 nan 0.000 0.444 16 L N 0.785 122.095 121.223 0.145 0.000 2.201 16 L HA -0.149 4.184 4.340 -0.013 0.000 0.212 16 L C 2.386 179.351 176.870 0.159 0.000 1.105 16 L CA 0.977 55.940 54.840 0.204 0.000 0.775 16 L CB -0.223 41.893 42.059 0.096 0.000 0.913 16 L HN 0.282 nan 8.230 nan 0.000 0.440 17 E N 0.569 120.804 120.200 0.058 0.000 2.204 17 E HA -0.213 4.129 4.350 -0.013 0.000 0.194 17 E C 1.673 178.264 176.600 -0.014 0.000 0.989 17 E CA 0.918 57.331 56.400 0.022 0.000 0.824 17 E CB 0.016 29.718 29.700 0.003 0.000 0.756 17 E HN 0.580 nan 8.360 nan 0.000 0.477 18 N N -0.821 117.826 118.700 -0.089 0.000 2.348 18 N HA -0.185 4.548 4.740 -0.013 0.000 0.185 18 N C 0.587 175.883 175.510 -0.356 0.000 1.019 18 N CA 0.898 53.788 53.050 -0.268 0.000 0.880 18 N CB -0.023 38.211 38.487 -0.420 0.000 0.965 18 N HN 0.252 nan 8.380 nan 0.000 0.437 19 Y N -0.030 120.275 120.300 0.007 0.000 2.468 19 Y HA 0.250 4.799 4.550 -0.001 0.000 0.268 19 Y C 0.764 176.665 175.900 0.001 0.000 1.177 19 Y CA -0.841 57.261 58.100 0.004 0.000 1.265 19 Y CB -0.190 38.271 38.460 0.002 0.000 1.103 19 Y HN 0.011 nan 8.280 nan 0.000 0.522 20 C N 1.058 120.414 119.300 0.093 0.000 2.649 20 C HA 0.080 4.532 4.460 -0.013 0.000 0.377 20 C C 1.189 176.202 174.990 0.039 0.000 1.321 20 C CA -0.820 58.233 59.018 0.058 0.000 2.368 20 C CB -0.266 27.493 27.740 0.031 0.000 2.597 20 C HN 0.511 nan 8.230 nan 0.000 0.678 21 N N 0.000 118.718 118.700 0.031 0.000 1.763 21 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 21 N CA 0.000 53.063 53.050 0.021 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667