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 3mod_1_P DATA FIRST_RESID 660 DATA SEQUENCE LLELDKWASL W 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 660 L HA 0.000 nan 4.340 nan 0.000 0.249 660 L C 0.000 176.866 176.870 -0.007 0.000 1.165 660 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 660 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 661 L N 2.797 124.017 121.223 -0.006 0.000 2.439 661 L HA 0.320 4.659 4.340 -0.001 0.000 0.269 661 L C 0.809 177.673 176.870 -0.011 0.000 1.179 661 L CA -0.122 54.713 54.840 -0.008 0.000 0.828 661 L CB 0.736 42.791 42.059 -0.007 0.000 1.106 661 L HN 0.612 nan 8.230 nan 0.000 0.467 662 E N 2.217 122.408 120.200 -0.014 0.000 2.354 662 E HA 0.249 4.599 4.350 -0.001 0.000 0.269 662 E C -0.862 175.725 176.600 -0.022 0.000 1.036 662 E CA -0.511 55.878 56.400 -0.020 0.000 0.876 662 E CB 0.954 30.639 29.700 -0.025 0.000 1.009 662 E HN 0.386 nan 8.360 nan 0.000 0.416 663 L N 3.065 124.273 121.223 -0.025 0.000 2.395 663 L HA 0.131 4.470 4.340 -0.001 0.000 0.269 663 L C 0.494 177.337 176.870 -0.044 0.000 1.133 663 L CA -0.466 54.359 54.840 -0.025 0.000 0.812 663 L CB 0.791 42.839 42.059 -0.018 0.000 1.125 663 L HN 0.643 nan 8.230 nan 0.000 0.452 664 D N 1.243 121.622 120.400 -0.036 0.000 2.390 664 D HA -0.091 4.548 4.640 -0.001 0.000 0.236 664 D C 1.106 177.323 176.300 -0.138 0.000 1.189 664 D CA 0.280 54.244 54.000 -0.061 0.000 0.887 664 D CB 0.831 41.631 40.800 -0.000 0.000 1.198 664 D HN 0.426 nan 8.370 nan 0.000 0.444 665 K N 1.454 121.679 120.400 -0.293 0.000 2.089 665 K HA -0.178 4.142 4.320 -0.001 0.000 0.210 665 K C 0.892 177.140 176.600 -0.587 0.000 1.048 665 K CA 1.608 57.538 56.287 -0.594 0.000 0.926 665 K CB -0.090 31.802 32.500 -1.014 0.000 0.714 665 K HN 0.647 nan 8.250 nan 0.000 0.448 666 W N -0.763 120.540 121.300 0.005 0.000 3.123 666 W HA 0.363 5.023 4.660 0.000 0.000 0.383 666 W C 1.515 178.036 176.519 0.003 0.000 1.102 666 W CA -0.240 57.110 57.345 0.007 0.000 1.865 666 W CB 0.327 29.790 29.460 0.005 0.000 1.111 666 W HN 0.040 nan 8.180 nan 0.000 0.621 667 A N -0.011 122.887 122.820 0.130 0.000 2.070 667 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 667 A C 1.928 179.560 177.584 0.079 0.000 1.159 667 A CA 1.835 53.922 52.037 0.084 0.000 0.656 667 A CB -0.398 18.624 19.000 0.036 0.000 0.800 667 A HN 0.145 nan 8.150 nan 0.000 0.453 668 S N -1.360 114.397 115.700 0.095 0.000 2.540 668 S HA 0.266 4.735 4.470 -0.001 0.000 0.218 668 S C 0.171 174.852 174.600 0.136 0.000 0.977 668 S CA -0.447 57.809 58.200 0.093 0.000 0.918 668 S CB -0.175 63.066 63.200 0.069 0.000 0.806 668 S HN 0.422 nan 8.310 nan 0.000 0.496 669 L N 1.662 122.993 121.223 0.180 0.000 2.326 669 L HA 0.465 4.804 4.340 -0.001 0.000 0.278 669 L C 0.003 176.988 176.870 0.193 0.000 1.092 669 L CA -0.743 54.223 54.840 0.210 0.000 0.810 669 L CB 0.335 42.550 42.059 0.259 0.000 1.153 669 L HN 0.384 nan 8.230 nan 0.000 0.439 670 W N 0.000 121.327 121.300 0.044 0.000 0.000 670 W HA 0.000 4.659 4.660 -0.002 0.000 0.000 670 W CA 0.000 57.360 57.345 0.025 0.000 0.000 670 W CB 0.000 29.469 29.460 0.016 0.000 0.000 670 W HN 0.000 nan 8.180 nan 0.000 0.000