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 2brq_1_C DATA FIRST_RESID 776 DATA SEQUENCE PLYKSAITTT INPR 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 776 P HA 0.000 nan 4.420 nan 0.000 0.216 776 P C 0.000 177.187 177.300 -0.188 0.000 1.155 776 P CA 0.000 62.990 63.100 -0.184 0.000 0.800 776 P CB 0.000 31.437 31.700 -0.438 0.000 0.726 777 L N 1.288 122.361 121.223 -0.250 0.000 2.282 777 L HA 0.579 4.919 4.340 0.000 0.000 0.288 777 L C -1.453 175.265 176.870 -0.252 0.000 1.033 777 L CA -0.278 54.478 54.840 -0.140 0.000 0.807 777 L CB 0.346 42.365 42.059 -0.067 0.000 1.209 777 L HN 0.268 nan 8.230 nan 0.000 0.423 778 Y N 4.337 124.637 120.300 -0.000 0.000 2.377 778 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 778 Y C -0.033 175.867 175.900 -0.000 0.000 1.011 778 Y CA -0.466 57.633 58.100 -0.000 0.000 1.093 778 Y CB 1.653 40.113 38.460 -0.000 0.000 1.201 778 Y HN 0.478 nan 8.280 nan 0.000 0.455 779 K N 1.739 122.222 120.400 0.138 0.000 2.378 779 K HA 0.719 5.039 4.320 0.000 0.000 0.252 779 K C -1.355 175.293 176.600 0.080 0.000 0.931 779 K CA -0.484 55.855 56.287 0.086 0.000 0.794 779 K CB 1.319 33.845 32.500 0.043 0.000 1.181 779 K HN 0.681 nan 8.250 nan 0.000 0.425 780 S N 1.153 116.888 115.700 0.059 0.000 2.526 780 S HA 0.819 5.290 4.470 0.000 0.000 0.293 780 S C -1.518 173.099 174.600 0.027 0.000 1.092 780 S CA -0.827 57.398 58.200 0.041 0.000 0.980 780 S CB 1.838 65.058 63.200 0.033 0.000 1.048 780 S HN 0.721 nan 8.310 nan 0.000 0.483 781 A N 2.135 124.967 122.820 0.021 0.000 2.515 781 A HA 0.885 5.205 4.320 0.000 0.000 0.298 781 A C -1.346 176.245 177.584 0.012 0.000 1.059 781 A CA -0.619 51.427 52.037 0.015 0.000 0.698 781 A CB 1.120 20.129 19.000 0.014 0.000 1.289 781 A HN 0.864 nan 8.150 nan 0.000 0.404 782 I N 0.893 121.469 120.570 0.009 0.000 2.619 782 I HA 0.679 4.849 4.170 0.000 0.000 0.292 782 I C -1.113 175.007 176.117 0.006 0.000 1.100 782 I CA -0.095 61.209 61.300 0.007 0.000 1.043 782 I CB 2.389 40.392 38.000 0.006 0.000 1.239 782 I HN 0.612 nan 8.210 nan 0.000 0.420 783 T N 4.528 119.085 114.554 0.005 0.000 2.879 783 T HA 0.395 4.745 4.350 0.000 0.000 0.290 783 T C -0.566 174.136 174.700 0.004 0.000 0.993 783 T CA -0.411 61.692 62.100 0.004 0.000 0.975 783 T CB 1.602 70.473 68.868 0.004 0.000 0.981 783 T HN 0.626 nan 8.240 nan 0.000 0.439 784 T N 1.553 116.109 114.554 0.003 0.000 2.930 784 T HA 0.590 4.940 4.350 0.000 0.000 0.290 784 T C -0.386 174.315 174.700 0.002 0.000 1.052 784 T CA -0.420 61.681 62.100 0.003 0.000 1.017 784 T CB 1.252 70.121 68.868 0.002 0.000 1.137 784 T HN 0.502 nan 8.240 nan 0.000 0.511 785 T N 4.423 118.979 114.554 0.002 0.000 2.771 785 T HA 0.476 4.826 4.350 0.000 0.000 0.291 785 T C -0.175 174.526 174.700 0.002 0.000 0.954 785 T CA -0.558 61.543 62.100 0.002 0.000 1.045 785 T CB 0.108 68.977 68.868 0.002 0.000 0.917 785 T HN 0.360 nan 8.240 nan 0.000 0.484 786 I N 4.228 124.799 120.570 0.001 0.000 2.331 786 I HA 0.355 4.525 4.170 0.000 0.000 0.292 786 I C 0.207 176.325 176.117 0.001 0.000 0.998 786 I CA -0.820 60.481 61.300 0.001 0.000 1.267 786 I CB 0.759 38.760 38.000 0.001 0.000 1.386 786 I HN 0.507 nan 8.210 nan 0.000 0.476 787 N N 6.858 125.559 118.700 0.001 0.000 2.448 787 N HA 0.469 5.209 4.740 0.000 0.000 0.279 787 N C -2.291 173.220 175.510 0.001 0.000 1.025 787 N CA -0.974 52.077 53.050 0.001 0.000 0.898 787 N CB 1.578 40.066 38.487 0.001 0.000 1.303 787 N HN 0.350 nan 8.380 nan 0.000 0.495 788 P HA 0.490 nan 4.420 nan 0.000 0.268 788 P C 0.083 177.383 177.300 0.001 0.000 1.205 788 P CA 0.015 63.115 63.100 0.001 0.000 0.771 788 P CB 0.548 32.248 31.700 0.001 0.000 0.858 789 R N 0.000 120.500 120.500 0.001 0.000 2.786 789 R HA 0.000 4.340 4.340 0.000 0.000 0.208 789 R CA 0.000 nan 56.100 nan 0.000 0.921 789 R CB 0.000 nan 30.300 nan 0.000 0.687 789 R HN 0.000 nan 8.270 nan 0.000 0.535