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 3h0a_1_B DATA FIRST_RESID 629 DATA SEQUENCE TSHKLVQLLT T 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 629 T HA 0.000 nan 4.350 nan 0.000 0.228 629 T C 0.000 174.683 174.700 -0.028 0.000 1.109 629 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 629 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 630 S N 0.478 116.165 115.700 -0.023 0.000 2.750 630 S HA 0.623 5.093 4.470 0.000 0.000 0.276 630 S C -0.311 174.285 174.600 -0.008 0.000 1.165 630 S CA 0.030 58.191 58.200 -0.064 0.000 1.047 630 S CB 0.463 63.640 63.200 -0.037 0.000 1.056 630 S HN 0.602 nan 8.310 nan 0.000 0.481 631 H N 2.631 121.701 119.070 -0.000 0.000 1.452 631 H HA -0.296 4.260 4.556 -0.000 0.000 0.090 631 H C 0.968 176.296 175.328 -0.000 0.000 0.985 631 H CA 1.768 57.816 56.048 -0.000 0.000 1.901 631 H CB -0.516 29.246 29.762 -0.000 0.000 2.257 631 H HN 0.709 nan 8.280 nan 0.000 0.961 632 K N -0.798 119.700 120.400 0.163 0.000 3.529 632 K HA -0.227 4.093 4.320 0.000 0.000 0.313 632 K C -1.004 175.628 176.600 0.052 0.000 1.316 632 K CA 1.305 57.637 56.287 0.075 0.000 0.988 632 K CB -1.128 31.403 32.500 0.053 0.000 1.252 632 K HN 0.252 nan 8.250 nan 0.000 0.438 633 L N 1.333 122.593 121.223 0.061 0.000 2.603 633 L HA 0.247 4.587 4.340 0.000 0.000 0.242 633 L C 0.439 177.329 176.870 0.033 0.000 1.169 633 L CA -0.216 54.648 54.840 0.040 0.000 1.029 633 L CB 1.672 43.753 42.059 0.037 0.000 1.361 633 L HN 0.061 nan 8.230 nan 0.000 0.439 634 V N 0.245 120.172 119.914 0.022 0.000 3.283 634 V HA 0.082 4.202 4.120 0.000 0.000 0.265 634 V C 1.295 177.394 176.094 0.007 0.000 1.672 634 V CA 0.386 62.693 62.300 0.011 0.000 1.020 634 V CB 1.079 32.903 31.823 0.002 0.000 0.854 634 V HN 0.624 nan 8.190 nan 0.000 0.408 635 Q N -0.769 119.037 119.800 0.009 0.000 2.431 635 Q HA 0.174 4.514 4.340 0.000 0.000 0.244 635 Q C 1.833 177.838 176.000 0.008 0.000 0.880 635 Q CA 0.262 56.069 55.803 0.007 0.000 0.954 635 Q CB 0.480 29.222 28.738 0.006 0.000 1.105 635 Q HN 0.433 nan 8.270 nan 0.000 0.558 636 L N 0.595 121.825 121.223 0.012 0.000 2.265 636 L HA -0.109 4.231 4.340 0.000 0.000 0.215 636 L C 1.130 178.005 176.870 0.009 0.000 1.117 636 L CA 1.509 56.355 54.840 0.011 0.000 0.782 636 L CB -0.121 41.947 42.059 0.014 0.000 0.914 636 L HN 0.108 nan 8.230 nan 0.000 0.441 637 L N -1.596 119.633 121.223 0.010 0.000 2.814 637 L HA 0.150 4.490 4.340 0.000 0.000 0.182 637 L C 1.149 178.022 176.870 0.005 0.000 1.386 637 L CA 1.102 55.946 54.840 0.008 0.000 1.190 637 L CB -0.945 41.119 42.059 0.009 0.000 1.399 637 L HN 0.135 nan 8.230 nan 0.000 0.685 638 T N 0.880 115.437 114.554 0.005 0.000 3.462 638 T HA 0.124 4.474 4.350 0.000 0.000 0.257 638 T C 0.545 175.246 174.700 0.002 0.000 1.015 638 T CA -0.136 61.965 62.100 0.002 0.000 1.135 638 T CB -1.205 67.664 68.868 0.001 0.000 1.061 638 T HN 0.453 nan 8.240 nan 0.000 0.772 639 T N 0.000 114.555 114.554 0.002 0.000 0.000 639 T HA 0.000 4.350 4.350 0.000 0.000 0.000 639 T CA 0.000 62.101 62.100 0.002 0.000 0.000 639 T CB 0.000 68.869 68.868 0.002 0.000 0.000 639 T HN 0.000 nan 8.240 nan 0.000 0.000