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 1gd2_1_J DATA FIRST_RESID 106 DATA SEQUENCE TQVVTLKELH S 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 106 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 106 T C 0.000 174.700 174.700 -0.000 0.000 1.109 106 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 106 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 107 Q N 0.611 120.411 119.800 -0.000 0.000 2.123 107 Q HA 0.257 4.597 4.340 -0.000 0.000 0.196 107 Q C 2.606 178.606 176.000 -0.000 0.000 0.958 107 Q CA 1.807 57.610 55.803 -0.000 0.000 0.841 107 Q CB -0.285 28.453 28.738 -0.000 0.000 0.915 107 Q HN 0.776 9.046 8.270 -0.000 0.000 0.455 108 V N 0.330 120.244 119.914 -0.000 0.000 2.591 108 V HA -0.032 4.088 4.120 -0.000 0.000 0.249 108 V C 2.357 178.451 176.094 -0.000 0.000 1.053 108 V CA 2.040 64.340 62.300 -0.000 0.000 1.068 108 V CB -1.144 30.679 31.823 -0.000 0.000 0.689 108 V HN 0.161 8.351 8.190 -0.000 0.000 0.462 109 V N -0.470 119.444 119.914 -0.000 0.000 2.488 109 V HA 0.008 4.128 4.120 -0.000 0.000 0.246 109 V C 2.530 178.624 176.094 -0.000 0.000 1.046 109 V CA 3.276 65.576 62.300 -0.000 0.000 1.053 109 V CB -1.315 30.508 31.823 -0.000 0.000 0.679 109 V HN 0.564 8.754 8.190 -0.000 0.000 0.458 110 T N -1.511 113.043 114.554 -0.000 0.000 3.085 110 T HA 0.245 4.595 4.350 -0.000 0.000 0.263 110 T C 1.792 176.492 174.700 -0.000 0.000 1.127 110 T CA 1.362 63.462 62.100 -0.000 0.000 1.103 110 T CB -0.166 68.702 68.868 -0.000 0.000 0.921 110 T HN 0.404 8.644 8.240 -0.000 0.000 0.510 111 L N -0.777 120.446 121.223 -0.000 0.000 2.575 111 L HA 0.233 4.573 4.340 -0.000 0.000 0.228 111 L C 3.188 180.058 176.870 -0.000 0.000 1.075 111 L CA 0.712 55.552 54.840 -0.000 0.000 0.867 111 L CB 0.241 42.300 42.059 -0.000 0.000 1.097 111 L HN 0.295 8.525 8.230 -0.000 0.000 0.485 112 K N 0.146 120.546 120.400 -0.000 0.000 2.242 112 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 112 K C 1.864 178.464 176.600 -0.000 0.000 1.050 112 K CA 1.072 57.359 56.287 -0.000 0.000 0.981 112 K CB -0.847 31.653 32.500 -0.000 0.000 0.795 112 K HN 0.359 8.609 8.250 -0.000 0.000 0.477 113 E N -0.264 119.936 120.200 -0.000 0.000 2.435 113 E HA 0.471 4.821 4.350 -0.000 0.000 0.195 113 E C 1.546 178.146 176.600 -0.000 0.000 1.029 113 E CA 0.924 57.324 56.400 -0.000 0.000 0.865 113 E CB -0.433 29.267 29.700 -0.000 0.000 0.833 113 E HN 0.972 9.332 8.360 -0.000 0.000 0.510 114 L N -0.342 120.881 121.223 -0.000 0.000 3.141 114 L HA 0.709 5.049 4.340 -0.000 0.000 0.267 114 L C 1.309 178.179 176.870 -0.000 0.000 1.281 114 L CA 0.627 55.467 54.840 -0.000 0.000 1.037 114 L CB -1.405 40.654 42.059 -0.000 0.000 1.407 114 L HN 0.811 9.041 8.230 -0.000 0.000 0.566 115 H N -1.849 117.221 119.070 -0.000 0.000 2.528 115 H HA 0.874 5.430 4.556 -0.000 0.000 0.256 115 H C 0.455 175.783 175.328 -0.000 0.000 1.204 115 H CA 0.806 56.854 56.048 -0.000 0.000 0.955 115 H CB 0.298 30.060 29.762 -0.000 0.000 1.817 115 H HN 1.239 9.519 8.280 -0.000 0.000 0.579 116 S N 0.000 115.700 115.700 -0.000 0.000 0.000 116 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 116 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 116 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 116 S HN 0.000 8.310 8.310 -0.000 0.000 0.000