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 1yok_1_C DATA FIRST_RESID 740 DATA SEQUENCE KENALLRYLL DKDD 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 740 K HA 0.000 nan 4.320 nan 0.000 0.191 740 K C 0.000 176.610 176.600 0.017 0.000 0.988 740 K CA 0.000 56.296 56.287 0.015 0.000 0.838 740 K CB 0.000 32.509 32.500 0.015 0.000 1.064 741 E N 1.667 121.876 120.200 0.015 0.000 2.669 741 E HA -0.157 4.193 4.350 -0.001 0.000 0.320 741 E C -0.465 176.146 176.600 0.019 0.000 0.956 741 E CA 0.852 57.261 56.400 0.015 0.000 0.984 741 E CB -1.824 27.884 29.700 0.014 0.000 1.415 741 E HN 1.915 nan 8.360 nan 0.000 0.398 742 N N -1.342 117.368 118.700 0.018 0.000 3.351 742 N HA -0.171 4.568 4.740 -0.001 0.000 0.282 742 N C 0.640 176.169 175.510 0.031 0.000 1.898 742 N CA 1.747 54.809 53.050 0.020 0.000 2.037 742 N CB -0.646 37.852 38.487 0.020 0.000 0.724 742 N HN 0.583 nan 8.380 nan 0.000 0.535 743 A N 3.732 126.569 122.820 0.027 0.000 1.870 743 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 743 A C 2.071 179.699 177.584 0.073 0.000 1.224 743 A CA 2.081 54.141 52.037 0.038 0.000 0.650 743 A CB -0.753 18.254 19.000 0.011 0.000 0.836 743 A HN 0.910 nan 8.150 nan 0.000 0.454 744 L N -0.998 120.262 121.223 0.060 0.000 2.013 744 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 744 L C 2.293 179.241 176.870 0.129 0.000 1.073 744 L CA 2.264 57.166 54.840 0.103 0.000 0.753 744 L CB -0.828 41.268 42.059 0.063 0.000 0.890 744 L HN 0.379 nan 8.230 nan 0.000 0.432 745 L N -0.046 121.222 121.223 0.076 0.000 1.990 745 L HA -0.252 4.087 4.340 -0.001 0.000 0.213 745 L C 2.815 179.718 176.870 0.055 0.000 1.072 745 L CA 2.261 57.134 54.840 0.055 0.000 0.755 745 L CB -0.885 41.194 42.059 0.034 0.000 0.889 745 L HN 0.411 nan 8.230 nan 0.000 0.432 746 R N -2.116 118.422 120.500 0.064 0.000 2.081 746 R HA -0.261 4.079 4.340 -0.001 0.000 0.235 746 R C 2.442 178.785 176.300 0.072 0.000 1.131 746 R CA 1.815 57.949 56.100 0.056 0.000 0.960 746 R CB -0.643 29.691 30.300 0.057 0.000 0.856 746 R HN 0.491 nan 8.270 nan 0.000 0.436 747 Y N 1.063 121.363 120.300 -0.000 0.000 2.207 747 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 747 Y C 1.683 177.583 175.900 -0.000 0.000 1.156 747 Y CA 1.642 59.742 58.100 -0.000 0.000 1.182 747 Y CB -0.144 38.316 38.460 -0.000 0.000 0.979 747 Y HN 0.062 nan 8.280 nan 0.000 0.521 748 L N -1.143 120.047 121.223 -0.055 0.000 2.072 748 L HA -0.199 4.141 4.340 -0.001 0.000 0.205 748 L C 2.310 179.102 176.870 -0.130 0.000 1.079 748 L CA 0.387 55.151 54.840 -0.127 0.000 0.752 748 L CB -0.572 41.484 42.059 -0.005 0.000 0.906 748 L HN 0.238 nan 8.230 nan 0.000 0.436 749 L N -0.131 121.049 121.223 -0.073 0.000 1.994 749 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 749 L C 2.234 179.054 176.870 -0.085 0.000 1.071 749 L CA 1.889 56.693 54.840 -0.059 0.000 0.745 749 L CB -1.217 40.825 42.059 -0.028 0.000 0.892 749 L HN 0.282 nan 8.230 nan 0.000 0.431 750 D N -0.050 120.292 120.400 -0.096 0.000 2.103 750 D HA -0.088 4.551 4.640 -0.001 0.000 0.199 750 D C 1.030 177.236 176.300 -0.157 0.000 0.978 750 D CA 0.467 54.409 54.000 -0.096 0.000 0.829 750 D CB -0.214 40.555 40.800 -0.051 0.000 0.981 750 D HN 0.378 nan 8.370 nan 0.000 0.464 751 K N 2.345 122.556 120.400 -0.315 0.000 2.591 751 K HA -0.065 4.255 4.320 -0.001 0.000 0.280 751 K C -0.199 176.277 176.600 -0.206 0.000 0.964 751 K CA 0.269 56.330 56.287 -0.376 0.000 1.014 751 K CB 0.299 32.307 32.500 -0.819 0.000 0.877 751 K HN 0.010 nan 8.250 nan 0.000 0.502 752 D N 2.617 122.937 120.400 -0.133 0.000 2.249 752 D HA 0.199 4.838 4.640 -0.001 0.000 0.246 752 D C -0.434 175.824 176.300 -0.070 0.000 1.114 752 D CA -0.166 53.787 54.000 -0.079 0.000 0.854 752 D CB 0.509 41.283 40.800 -0.044 0.000 1.132 752 D HN 0.718 nan 8.370 nan 0.000 0.461 753 D N 0.000 120.365 120.400 -0.058 0.000 6.856 753 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 753 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 753 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 753 D HN 0.000 nan 8.370 nan 0.000 0.683