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_E DATA FIRST_RESID 40 DATA SEQUENCE PPTLHELYD 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 0.000 177.317 177.300 0.028 0.000 1.155 40 P CA 0.000 63.115 63.100 0.025 0.000 0.800 40 P CB 0.000 31.717 31.700 0.029 0.000 0.726 41 P HA 0.043 nan 4.420 nan 0.000 0.216 41 P C 0.163 177.488 177.300 0.041 0.000 1.150 41 P CA 1.313 64.430 63.100 0.028 0.000 0.837 41 P CB 0.238 31.951 31.700 0.022 0.000 0.786 42 T N -1.914 112.675 114.554 0.059 0.000 2.916 42 T HA 0.381 4.730 4.350 -0.001 0.000 0.305 42 T C 0.185 174.948 174.700 0.104 0.000 1.119 42 T CA -0.686 61.477 62.100 0.106 0.000 1.008 42 T CB 0.833 69.773 68.868 0.121 0.000 1.129 42 T HN -0.219 nan 8.240 nan 0.000 0.480 43 L N 2.161 123.450 121.223 0.110 0.000 2.558 43 L HA 0.245 4.585 4.340 -0.001 0.000 0.225 43 L C 0.375 177.230 176.870 -0.024 0.000 1.128 43 L CA 0.066 54.916 54.840 0.016 0.000 0.868 43 L CB -0.235 41.796 42.059 -0.047 0.000 1.006 43 L HN 0.674 nan 8.230 nan 0.000 0.454 44 H N 0.115 119.195 119.070 0.017 0.000 2.707 44 H HA 0.083 4.640 4.556 0.000 0.000 0.359 44 H C 0.078 175.427 175.328 0.035 0.000 1.113 44 H CA -0.123 55.937 56.048 0.019 0.000 1.422 44 H CB 0.552 30.319 29.762 0.008 0.000 1.443 44 H HN -0.084 nan 8.280 nan 0.000 0.591 45 E N 2.719 123.004 120.200 0.142 0.000 2.152 45 E HA 0.103 4.453 4.350 -0.001 0.000 0.285 45 E C -0.202 176.478 176.600 0.133 0.000 1.043 45 E CA -0.067 56.420 56.400 0.145 0.000 0.839 45 E CB 0.228 29.998 29.700 0.117 0.000 1.069 45 E HN 0.608 nan 8.360 nan 0.000 0.399 46 L N 3.981 125.258 121.223 0.089 0.000 2.591 46 L HA 0.174 4.513 4.340 -0.001 0.000 0.228 46 L C -0.126 176.620 176.870 -0.208 0.000 1.133 46 L CA -0.122 54.668 54.840 -0.085 0.000 0.880 46 L CB -0.268 41.680 42.059 -0.185 0.000 1.033 46 L HN 0.552 nan 8.230 nan 0.000 0.450 47 Y N -0.358 119.956 120.300 0.024 0.000 2.488 47 Y HA 0.384 4.933 4.550 -0.001 0.000 0.325 47 Y C 0.581 176.490 175.900 0.016 0.000 1.204 47 Y CA -0.793 57.316 58.100 0.016 0.000 1.229 47 Y CB 0.768 39.236 38.460 0.013 0.000 1.274 47 Y HN -0.034 nan 8.280 nan 0.000 0.493 48 D N 0.000 120.513 120.400 0.188 0.000 6.856 48 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 48 D CA 0.000 54.066 54.000 0.110 0.000 0.868 48 D CB 0.000 40.859 40.800 0.098 0.000 0.688 48 D HN 0.000 nan 8.370 nan 0.000 0.683