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 3hym_1_E DATA FIRST_RESID 2 DATA SEQUENCE LRRKPTRLEL KLDDIEEFEN IRKDL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 R N 2.970 123.470 120.500 -0.000 0.000 2.596 3 R HA 0.785 5.125 4.340 0.000 0.000 0.267 3 R C -0.687 175.613 176.300 -0.000 0.000 1.026 3 R CA -0.962 55.138 56.100 -0.000 0.000 1.087 3 R CB 1.270 31.570 30.300 0.000 0.000 1.132 3 R HN 0.650 nan 8.270 nan 0.000 0.531 4 R N 0.659 121.159 120.500 -0.000 0.000 2.668 4 R HA 0.334 4.674 4.340 0.000 0.000 0.279 4 R C -0.616 175.684 176.300 -0.000 0.000 0.976 4 R CA -1.239 54.861 56.100 -0.000 0.000 0.978 4 R CB 0.791 31.091 30.300 -0.000 0.000 1.133 4 R HN 0.335 nan 8.270 nan 0.000 0.484 5 K N 1.105 121.505 120.400 -0.000 0.000 2.527 5 K HA 0.074 4.394 4.320 0.000 0.000 0.278 5 K C -2.132 174.468 176.600 -0.000 0.000 0.981 5 K CA -1.184 55.103 56.287 -0.000 0.000 1.009 5 K CB -0.543 31.956 32.500 -0.000 0.000 0.895 5 K HN 0.464 nan 8.250 nan 0.000 0.493 6 P HA -0.006 nan 4.420 nan 0.000 0.261 6 P C -0.582 176.718 177.300 -0.000 0.000 1.183 6 P CA 0.292 63.392 63.100 0.000 0.000 0.761 6 P CB 0.140 31.840 31.700 0.000 0.000 0.785 7 T N 3.513 118.067 114.554 0.000 0.000 2.939 7 T HA 0.018 4.368 4.350 0.000 0.000 0.319 7 T C 0.437 175.137 174.700 0.000 0.000 1.082 7 T CA 0.005 62.105 62.100 0.000 0.000 1.133 7 T CB 0.378 69.246 68.868 0.000 0.000 1.019 7 T HN 0.410 nan 8.240 nan 0.000 0.548 8 R N 1.650 122.150 120.500 -0.000 0.000 2.599 8 R HA 0.514 4.854 4.340 0.000 0.000 0.295 8 R C -1.160 175.140 176.300 -0.000 0.000 0.963 8 R CA -0.800 55.300 56.100 -0.000 0.000 0.883 8 R CB 0.825 31.124 30.300 -0.001 0.000 1.171 8 R HN 0.583 nan 8.270 nan 0.000 0.450 9 L N 3.663 124.886 121.223 -0.000 0.000 2.312 9 L HA 0.428 4.768 4.340 0.000 0.000 0.281 9 L C 0.127 176.997 176.870 -0.001 0.000 1.070 9 L CA -0.448 54.392 54.840 0.000 0.000 0.805 9 L CB 1.330 43.390 42.059 0.001 0.000 1.174 9 L HN 0.564 nan 8.230 nan 0.000 0.434 10 E N 2.887 123.086 120.200 -0.001 0.000 2.392 10 E HA 0.498 4.848 4.350 0.000 0.000 0.269 10 E C -1.001 175.598 176.600 -0.001 0.000 0.924 10 E CA -0.871 55.528 56.400 -0.002 0.000 0.784 10 E CB 2.591 32.290 29.700 -0.002 0.000 1.292 10 E HN 0.381 nan 8.360 nan 0.000 0.447 11 L N 2.338 123.559 121.223 -0.003 0.000 2.278 11 L HA 0.197 4.537 4.340 0.000 0.000 0.287 11 L C 0.223 177.092 176.870 -0.002 0.000 1.072 11 L CA -0.609 54.229 54.840 -0.003 0.000 0.819 11 L CB 0.186 42.240 42.059 -0.008 0.000 1.176 11 L HN 0.038 nan 8.230 nan 0.000 0.435 12 K N 4.033 124.435 120.400 0.002 0.000 2.118 12 K HA 0.251 4.571 4.320 0.000 0.000 0.264 12 K C 0.967 177.570 176.600 0.005 0.000 1.000 12 K CA -0.577 55.712 56.287 0.004 0.000 0.929 12 K CB 1.275 33.779 32.500 0.006 0.000 1.021 12 K HN 0.505 nan 8.250 nan 0.000 0.463 13 L N 0.981 122.207 121.223 0.005 0.000 2.042 13 L HA -0.266 4.074 4.340 0.000 0.000 0.210 13 L C 1.157 178.037 176.870 0.017 0.000 1.076 13 L CA 1.449 56.294 54.840 0.008 0.000 0.749 13 L CB -0.309 41.755 42.059 0.008 0.000 0.893 13 L HN 0.570 nan 8.230 nan 0.000 0.432 14 D N -0.102 120.308 120.400 0.017 0.000 2.190 14 D HA -0.203 4.437 4.640 0.000 0.000 0.200 14 D C 1.594 177.911 176.300 0.029 0.000 0.992 14 D CA 1.093 55.106 54.000 0.022 0.000 0.854 14 D CB -0.425 40.385 40.800 0.017 0.000 0.936 14 D HN 0.289 nan 8.370 nan 0.000 0.462 15 D N 0.052 120.468 120.400 0.025 0.000 2.354 15 D HA -0.096 4.545 4.640 0.000 0.000 0.216 15 D C 1.888 178.218 176.300 0.050 0.000 0.970 15 D CA 0.231 54.249 54.000 0.030 0.000 0.905 15 D CB -0.174 40.638 40.800 0.019 0.000 0.903 15 D HN 0.368 nan 8.370 nan 0.000 0.508 16 I N 0.680 121.285 120.570 0.059 0.000 2.830 16 I HA -0.164 4.006 4.170 0.000 0.000 0.263 16 I C 2.656 178.862 176.117 0.149 0.000 1.230 16 I CA 0.832 62.196 61.300 0.107 0.000 1.480 16 I CB -0.408 37.648 38.000 0.095 0.000 1.095 16 I HN -0.008 nan 8.210 nan 0.000 0.455 17 E N 1.682 121.935 120.200 0.088 0.000 2.147 17 E HA -0.298 4.052 4.350 0.000 0.000 0.199 17 E C 1.793 178.429 176.600 0.061 0.000 1.005 17 E CA 1.899 58.337 56.400 0.063 0.000 0.810 17 E CB -0.882 28.841 29.700 0.037 0.000 0.736 17 E HN 0.707 nan 8.360 nan 0.000 0.460 18 E N -1.172 119.075 120.200 0.078 0.000 2.085 18 E HA -0.091 4.259 4.350 0.000 0.000 0.194 18 E C 1.985 178.644 176.600 0.098 0.000 0.994 18 E CA 1.349 57.792 56.400 0.073 0.000 0.801 18 E CB -0.306 29.441 29.700 0.078 0.000 0.743 18 E HN 0.684 nan 8.360 nan 0.000 0.453 19 F N 2.055 122.005 119.950 -0.000 0.000 2.367 19 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 19 F C 1.962 177.762 175.800 -0.000 0.000 1.094 19 F CA 0.752 58.752 58.000 -0.000 0.000 1.409 19 F CB 0.257 39.257 39.000 -0.000 0.000 1.064 19 F HN -0.166 nan 8.300 nan 0.000 0.528 20 E N 0.928 121.115 120.200 -0.021 0.000 2.023 20 E HA -0.218 4.132 4.350 0.000 0.000 0.196 20 E C 1.760 178.249 176.600 -0.186 0.000 1.003 20 E CA 1.543 57.874 56.400 -0.115 0.000 0.809 20 E CB -0.713 28.989 29.700 0.004 0.000 0.755 20 E HN 0.471 nan 8.360 nan 0.000 0.449 21 N N 1.091 119.728 118.700 -0.105 0.000 2.188 21 N HA -0.079 4.661 4.740 0.000 0.000 0.184 21 N C 2.074 177.514 175.510 -0.118 0.000 1.018 21 N CA 0.449 53.446 53.050 -0.089 0.000 0.858 21 N CB -0.423 38.039 38.487 -0.042 0.000 0.989 21 N HN 0.148 nan 8.380 nan 0.000 0.426 22 I N 1.135 121.622 120.570 -0.138 0.000 2.335 22 I HA -0.317 3.853 4.170 0.000 0.000 0.251 22 I C 2.709 178.712 176.117 -0.189 0.000 1.129 22 I CA 1.292 62.514 61.300 -0.131 0.000 1.402 22 I CB 0.033 37.975 38.000 -0.097 0.000 1.069 22 I HN 0.224 nan 8.210 nan 0.000 0.424 23 R N 0.768 121.075 120.500 -0.321 0.000 2.080 23 R HA -0.042 4.298 4.340 0.000 0.000 0.222 23 R C 2.394 178.588 176.300 -0.176 0.000 1.107 23 R CA 1.478 57.394 56.100 -0.306 0.000 0.980 23 R CB -1.406 28.591 30.300 -0.506 0.000 0.879 23 R HN 0.440 nan 8.270 nan 0.000 0.439 24 K N 0.511 120.818 120.400 -0.155 0.000 2.057 24 K HA -0.051 4.269 4.320 0.000 0.000 0.206 24 K C 2.319 178.876 176.600 -0.071 0.000 1.050 24 K CA 1.968 58.198 56.287 -0.095 0.000 0.935 24 K CB -1.705 30.748 32.500 -0.078 0.000 0.715 24 K HN 0.772 nan 8.250 nan 0.000 0.439 25 D N 0.242 120.599 120.400 -0.072 0.000 2.127 25 D HA 0.318 4.958 4.640 0.000 0.000 0.206 25 D C 1.728 177.999 176.300 -0.047 0.000 0.989 25 D CA 2.652 56.621 54.000 -0.051 0.000 0.877 25 D CB -1.245 39.527 40.800 -0.047 0.000 1.042 25 D HN 0.894 nan 8.370 nan 0.000 0.455 26 L N 0.000 121.192 121.223 -0.052 0.000 0.000 26 L HA 0.000 4.340 4.340 0.000 0.000 0.000 26 L CA 0.000 54.815 54.840 -0.042 0.000 0.000 26 L CB 0.000 42.036 42.059 -0.038 0.000 0.000 26 L HN 0.000 nan 8.230 nan 0.000 0.000