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 2g49_1_D DATA FIRST_RESID 1 DATA SEQUENCE HSQXXXXXXX XXXXXXXXXX XFVQWLM 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.323 175.328 -0.009 0.000 0.993 1 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 1 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 2 S N 1.305 116.954 115.700 -0.085 0.000 2.523 2 S HA 0.111 4.581 4.470 -0.000 0.000 0.275 2 S C 0.119 174.593 174.600 -0.211 0.000 1.281 2 S CA -0.665 57.460 58.200 -0.126 0.000 1.050 2 S CB 0.526 63.726 63.200 0.000 0.000 0.937 2 S HN 0.564 nan 8.310 nan 0.000 0.492 23 V N 4.102 124.112 119.914 0.161 0.000 2.766 23 V HA 0.188 4.308 4.120 -0.000 0.000 0.286 23 V C -1.307 174.651 176.094 -0.228 0.000 1.237 23 V CA -0.564 61.672 62.300 -0.107 0.000 0.934 23 V CB 2.193 33.893 31.823 -0.204 0.000 1.068 23 V HN 0.654 nan 8.190 nan 0.000 0.451 24 Q N 4.510 124.158 119.800 -0.254 0.000 2.314 24 Q HA 0.437 4.777 4.340 -0.000 0.000 0.259 24 Q C -0.655 175.218 176.000 -0.213 0.000 0.951 24 Q CA -0.108 55.622 55.803 -0.121 0.000 0.909 24 Q CB 1.793 30.483 28.738 -0.081 0.000 1.236 24 Q HN 0.660 nan 8.270 nan 0.000 0.444 25 W N 2.784 124.084 121.300 0.000 0.000 2.253 25 W HA 0.135 4.795 4.660 0.000 0.000 0.348 25 W C 1.025 177.542 176.519 -0.002 0.000 1.229 25 W CA -0.533 56.814 57.345 0.003 0.000 1.335 25 W CB 0.858 30.323 29.460 0.008 0.000 1.165 25 W HN 0.684 nan 8.180 nan 0.000 0.631 26 L N 2.200 123.583 121.223 0.267 0.000 2.095 26 L HA 0.022 4.362 4.340 -0.000 0.000 0.204 26 L C 0.852 177.808 176.870 0.143 0.000 1.080 26 L CA 1.575 56.505 54.840 0.149 0.000 0.759 26 L CB -0.177 41.952 42.059 0.116 0.000 0.914 26 L HN 0.447 nan 8.230 nan 0.000 0.439 27 M N 0.000 119.705 119.600 0.175 0.000 2.572 27 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 27 M CA 0.000 55.351 55.300 0.086 0.000 0.988 27 M CB 0.000 32.633 32.600 0.054 0.000 1.302 27 M HN 0.000 nan 8.290 nan 0.000 0.411