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 3ivv_1_D DATA FIRST_RESID 96 DATA SEQUENCE DEVTSTTSSS 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 96 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 96 D C 0.000 176.300 176.300 -0.000 0.000 2.045 96 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 96 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 97 E N -0.934 119.266 120.200 -0.000 0.000 2.389 97 E HA 0.070 4.420 4.350 -0.000 0.000 0.243 97 E C 0.210 176.810 176.600 -0.000 0.000 1.154 97 E CA 0.917 57.317 56.400 -0.000 0.000 0.723 97 E CB -2.632 27.068 29.700 -0.000 0.000 1.261 97 E HN 1.876 10.236 8.360 -0.000 0.000 0.390 98 V N 1.416 121.330 119.914 -0.000 0.000 2.432 98 V HA 0.789 4.909 4.120 -0.000 0.000 0.275 98 V C 0.965 177.059 176.094 -0.000 0.000 1.043 98 V CA 0.354 62.654 62.300 -0.000 0.000 0.925 98 V CB 1.418 33.241 31.823 -0.000 0.000 0.985 98 V HN 1.075 9.265 8.190 -0.000 0.000 0.466 99 T N 1.259 115.813 114.554 -0.000 0.000 2.838 99 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 99 T C -0.479 174.221 174.700 -0.000 0.000 1.113 99 T CA -0.753 61.347 62.100 -0.000 0.000 1.008 99 T CB 1.999 70.867 68.868 -0.000 0.000 1.259 99 T HN 0.577 8.817 8.240 -0.000 0.000 0.520 100 S N -0.540 115.160 115.700 -0.000 0.000 2.536 100 S HA 0.513 4.983 4.470 -0.000 0.000 0.298 100 S C 1.317 175.917 174.600 -0.000 0.000 1.083 100 S CA -0.009 58.191 58.200 -0.000 0.000 0.995 100 S CB 1.374 64.574 63.200 -0.000 0.000 1.058 100 S HN 1.118 9.428 8.310 -0.000 0.000 0.488 101 T N 0.182 114.736 114.554 -0.000 0.000 3.072 101 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 101 T C 0.821 175.521 174.700 -0.000 0.000 1.127 101 T CA 0.988 63.088 62.100 -0.000 0.000 1.107 101 T CB -0.744 68.124 68.868 -0.000 0.000 0.910 101 T HN 0.785 9.025 8.240 -0.000 0.000 0.513 102 T N -1.668 112.886 114.554 -0.000 0.000 2.901 102 T HA 0.730 5.080 4.350 -0.000 0.000 0.293 102 T C -0.916 173.784 174.700 -0.000 0.000 1.084 102 T CA -0.806 61.294 62.100 -0.000 0.000 1.008 102 T CB 2.287 71.155 68.868 -0.000 0.000 1.170 102 T HN 0.042 8.282 8.240 -0.000 0.000 0.509 103 S N 0.053 115.753 115.700 -0.000 0.000 2.546 103 S HA 0.883 5.353 4.470 -0.000 0.000 0.274 103 S C -0.723 173.877 174.600 -0.000 0.000 1.121 103 S CA -0.640 57.560 58.200 -0.000 0.000 0.887 103 S CB 1.488 64.688 63.200 -0.000 0.000 1.094 103 S HN 1.379 9.689 8.310 -0.000 0.000 0.474 104 S N 1.169 116.869 115.700 -0.000 0.000 2.536 104 S HA 0.759 5.229 4.470 -0.000 0.000 0.271 104 S C 0.010 174.610 174.600 -0.000 0.000 1.134 104 S CA -0.730 57.470 58.200 -0.000 0.000 0.897 104 S CB 1.008 64.208 63.200 -0.000 0.000 1.094 104 S HN 0.845 9.155 8.310 -0.000 0.000 0.473 105 S N 0.000 115.700 115.700 -0.000 0.000 2.498 105 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 105 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 105 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 105 S HN 0.000 8.310 8.310 -0.000 0.000 0.517