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 2wrv_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 3.975 3.960 0.025 0.000 0.244 1 G C 0.000 174.817 174.900 -0.138 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 I N 0.485 120.748 120.570 -0.512 0.000 2.315 2 I HA -0.090 4.095 4.170 0.025 0.000 0.248 2 I C 2.494 178.428 176.117 -0.303 0.000 1.117 2 I CA 1.392 62.240 61.300 -0.753 0.000 1.404 2 I CB -0.059 37.287 38.000 -1.089 0.000 1.071 2 I HN 0.216 nan 8.210 nan 0.000 0.419 3 V N 0.581 120.377 119.914 -0.196 0.000 2.307 3 V HA -0.280 3.854 4.120 0.025 0.000 0.245 3 V C 2.382 178.434 176.094 -0.070 0.000 1.045 3 V CA 2.160 64.393 62.300 -0.111 0.000 1.024 3 V CB -0.785 30.991 31.823 -0.078 0.000 0.651 3 V HN 0.471 nan 8.190 nan 0.000 0.449 4 E N -0.171 119.998 120.200 -0.053 0.000 2.058 4 E HA -0.281 4.083 4.350 0.025 0.000 0.194 4 E C 2.357 178.950 176.600 -0.010 0.000 0.997 4 E CA 1.613 58.000 56.400 -0.021 0.000 0.801 4 E CB -0.061 29.637 29.700 -0.003 0.000 0.746 4 E HN 0.650 nan 8.360 nan 0.000 0.450 5 Q N -1.097 118.697 119.800 -0.009 0.000 2.123 5 Q HA -0.108 4.247 4.340 0.025 0.000 0.199 5 Q C 1.976 177.986 176.000 0.016 0.000 0.966 5 Q CA 1.347 57.166 55.803 0.027 0.000 0.845 5 Q CB 0.259 29.054 28.738 0.096 0.000 0.907 5 Q HN 0.393 nan 8.270 nan 0.000 0.439 6 c N -2.363 116.222 118.600 -0.025 0.000 2.964 6 c HA 0.167 4.752 4.570 0.025 0.000 0.358 6 c C 2.440 176.516 174.090 -0.023 0.000 1.289 6 c CA -0.722 55.596 56.329 -0.019 0.000 1.856 6 c CB -0.339 42.146 42.510 -0.041 0.000 2.488 6 c HN 0.665 nan 8.230 nan 0.000 0.604 7 C N 0.630 119.909 119.300 -0.035 0.000 2.587 7 C HA 0.044 4.519 4.460 0.025 0.000 0.287 7 C C 2.878 177.858 174.990 -0.017 0.000 1.374 7 C CA 1.658 60.659 59.018 -0.028 0.000 1.770 7 C CB -1.019 26.697 27.740 -0.039 0.000 2.137 7 C HN 0.568 nan 8.230 nan 0.000 0.550 8 T N 1.337 115.881 114.554 -0.018 0.000 2.643 8 T HA -0.016 4.349 4.350 0.025 0.000 0.264 8 T C 1.093 175.792 174.700 -0.003 0.000 1.045 8 T CA 1.731 63.825 62.100 -0.009 0.000 1.155 8 T CB -0.272 68.591 68.868 -0.009 0.000 0.863 8 T HN 0.598 nan 8.240 nan 0.000 0.420 9 S N -0.294 115.407 115.700 0.001 0.000 2.647 9 S HA 0.616 5.100 4.470 0.025 0.000 0.284 9 S C -0.120 174.486 174.600 0.011 0.000 1.134 9 S CA -0.739 57.466 58.200 0.009 0.000 1.027 9 S CB 0.723 63.933 63.200 0.016 0.000 1.180 9 S HN 0.201 nan 8.310 nan 0.000 0.521 10 I N 1.300 121.880 120.570 0.018 0.000 2.378 10 I HA 0.374 4.559 4.170 0.025 0.000 0.291 10 I C -0.243 175.895 176.117 0.034 0.000 0.992 10 I CA -0.478 60.834 61.300 0.021 0.000 1.154 10 I CB 1.015 39.026 38.000 0.018 0.000 1.315 10 I HN 0.705 nan 8.210 nan 0.000 0.448 11 c N 3.397 122.022 118.600 0.042 0.000 2.454 11 c HA 0.858 5.443 4.570 0.025 0.000 0.336 11 c C 0.690 174.823 174.090 0.071 0.000 1.189 11 c CA -0.667 55.702 56.329 0.067 0.000 1.877 11 c CB 1.005 43.566 42.510 0.085 0.000 2.348 11 c HN 0.822 nan 8.230 nan 0.000 0.508 12 S N 1.715 117.471 115.700 0.093 0.000 2.686 12 S HA 0.364 4.849 4.470 0.025 0.000 0.270 12 S C 0.771 175.435 174.600 0.108 0.000 1.194 12 S CA -0.336 57.922 58.200 0.096 0.000 0.990 12 S CB 0.536 63.801 63.200 0.108 0.000 1.029 12 S HN 1.196 nan 8.310 nan 0.000 0.560 13 L N 0.456 121.741 121.223 0.103 0.000 2.046 13 L HA 0.004 4.359 4.340 0.025 0.000 0.208 13 L C 2.221 179.154 176.870 0.105 0.000 1.077 13 L CA 1.901 56.795 54.840 0.090 0.000 0.747 13 L CB -1.482 40.623 42.059 0.076 0.000 0.896 13 L HN 0.879 nan 8.230 nan 0.000 0.432 14 Y N 0.069 120.380 120.300 0.017 0.000 2.128 14 Y HA -0.310 4.241 4.550 0.002 0.000 0.284 14 Y C 2.617 178.521 175.900 0.005 0.000 1.154 14 Y CA 2.256 60.360 58.100 0.007 0.000 1.149 14 Y CB -0.233 38.228 38.460 0.002 0.000 0.976 14 Y HN 0.351 nan 8.280 nan 0.000 0.505 15 Q N -0.497 119.403 119.800 0.167 0.000 2.084 15 Q HA -0.206 4.149 4.340 0.025 0.000 0.202 15 Q C 2.230 178.275 176.000 0.076 0.000 0.978 15 Q CA 1.709 57.568 55.803 0.093 0.000 0.844 15 Q CB -0.353 28.496 28.738 0.184 0.000 0.898 15 Q HN 0.519 nan 8.270 nan 0.000 0.426 16 L N 1.307 122.598 121.223 0.113 0.000 2.017 16 L HA -0.185 4.169 4.340 0.025 0.000 0.208 16 L C 1.667 178.593 176.870 0.093 0.000 1.073 16 L CA 1.845 56.780 54.840 0.159 0.000 0.745 16 L CB -0.235 41.883 42.059 0.097 0.000 0.894 16 L HN 0.149 nan 8.230 nan 0.000 0.432 17 E N -0.854 119.326 120.200 -0.032 0.000 2.409 17 E HA -0.170 4.195 4.350 0.025 0.000 0.198 17 E C 1.536 178.034 176.600 -0.170 0.000 1.024 17 E CA 0.447 56.797 56.400 -0.083 0.000 0.861 17 E CB -0.304 29.330 29.700 -0.109 0.000 0.788 17 E HN 0.557 nan 8.360 nan 0.000 0.521 18 N N -0.136 118.395 118.700 -0.282 0.000 2.512 18 N HA -0.090 4.665 4.740 0.025 0.000 0.183 18 N C 0.348 175.557 175.510 -0.503 0.000 1.073 18 N CA 0.718 53.508 53.050 -0.433 0.000 0.911 18 N CB 0.225 38.378 38.487 -0.557 0.000 0.964 18 N HN 0.297 nan 8.380 nan 0.000 0.447 19 Y N -0.484 119.774 120.300 -0.070 0.000 2.485 19 Y HA 0.231 4.795 4.550 0.023 0.000 0.260 19 Y C 0.818 176.694 175.900 -0.039 0.000 1.173 19 Y CA -0.748 57.325 58.100 -0.045 0.000 1.252 19 Y CB 0.261 38.702 38.460 -0.033 0.000 1.123 19 Y HN -0.049 nan 8.280 nan 0.000 0.524 20 C N 1.693 121.018 119.300 0.042 0.000 2.605 20 C HA 0.191 4.666 4.460 0.025 0.000 0.404 20 C C 0.870 175.859 174.990 -0.002 0.000 1.284 20 C CA -0.710 58.318 59.018 0.017 0.000 2.199 20 C CB -0.492 27.240 27.740 -0.012 0.000 2.647 20 C HN 0.736 nan 8.230 nan 0.000 0.604 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.755 4.740 0.025 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667