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 2r7g_1_B DATA FIRST_RESID 40 DATA SEQUENCE PPTLHELYDL 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.312 177.300 0.020 0.000 1.155 40 P CA 0.000 63.110 63.100 0.016 0.000 0.800 40 P CB 0.000 31.712 31.700 0.021 0.000 0.726 41 P HA 0.397 nan 4.420 nan 0.000 0.271 41 P C -0.422 176.905 177.300 0.046 0.000 1.233 41 P CA -0.437 62.679 63.100 0.026 0.000 0.789 41 P CB -0.015 31.694 31.700 0.015 0.000 0.951 42 T N -1.191 113.400 114.554 0.061 0.000 2.860 42 T HA 0.090 4.435 4.350 -0.009 0.000 0.299 42 T C 1.197 175.977 174.700 0.134 0.000 1.045 42 T CA -0.580 61.579 62.100 0.099 0.000 1.071 42 T CB 0.273 69.211 68.868 0.116 0.000 0.985 42 T HN 0.066 nan 8.240 nan 0.000 0.537 43 L N 0.890 122.215 121.223 0.170 0.000 2.083 43 L HA 0.022 4.357 4.340 -0.009 0.000 0.209 43 L C 2.591 179.594 176.870 0.222 0.000 1.083 43 L CA 1.743 56.710 54.840 0.212 0.000 0.752 43 L CB -1.527 40.616 42.059 0.140 0.000 0.899 43 L HN 0.804 nan 8.230 nan 0.000 0.433 44 H N -0.380 118.758 119.070 0.113 0.000 2.352 44 H HA -0.158 4.393 4.556 -0.009 0.000 0.299 44 H C 2.241 177.621 175.328 0.087 0.000 1.097 44 H CA 1.797 57.903 56.048 0.096 0.000 1.311 44 H CB -0.004 29.790 29.762 0.053 0.000 1.377 44 H HN 0.428 nan 8.280 nan 0.000 0.504 45 E N -0.004 120.298 120.200 0.171 0.000 2.072 45 E HA -0.123 4.221 4.350 -0.009 0.000 0.191 45 E C 2.040 178.651 176.600 0.018 0.000 0.985 45 E CA 0.850 57.298 56.400 0.080 0.000 0.801 45 E CB -0.058 29.673 29.700 0.052 0.000 0.750 45 E HN 0.390 nan 8.360 nan 0.000 0.452 46 L N -0.433 120.788 121.223 -0.002 0.000 2.275 46 L HA -0.140 4.194 4.340 -0.009 0.000 0.215 46 L C 1.138 177.742 176.870 -0.444 0.000 1.119 46 L CA 0.914 55.634 54.840 -0.200 0.000 0.790 46 L CB 0.041 41.980 42.059 -0.200 0.000 0.919 46 L HN 0.182 nan 8.230 nan 0.000 0.443 47 Y N -1.493 118.796 120.300 -0.018 0.000 2.636 47 Y HA 0.113 4.663 4.550 -0.000 0.000 0.260 47 Y C 0.047 175.932 175.900 -0.025 0.000 1.177 47 Y CA -0.996 57.084 58.100 -0.033 0.000 1.209 47 Y CB 0.109 38.530 38.460 -0.065 0.000 1.166 47 Y HN 0.047 nan 8.280 nan 0.000 0.531 48 D N 0.376 120.812 120.400 0.060 0.000 2.689 48 D HA -0.170 4.464 4.640 -0.009 0.000 0.237 48 D C -0.607 175.737 176.300 0.073 0.000 1.148 48 D CA 0.750 54.782 54.000 0.053 0.000 0.656 48 D CB -0.920 39.897 40.800 0.028 0.000 1.050 48 D HN 0.134 nan 8.370 nan 0.000 0.426 49 L N 0.000 121.281 121.223 0.096 0.000 2.949 49 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 49 L CA 0.000 54.900 54.840 0.100 0.000 0.813 49 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502