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_A 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 2.265 122.765 120.500 -0.000 0.000 2.873 3 R HA 0.868 5.208 4.340 0.000 0.000 0.264 3 R C -1.095 175.205 176.300 -0.000 0.000 1.026 3 R CA -1.078 55.022 56.100 -0.000 0.000 1.002 3 R CB 2.061 32.361 30.300 -0.000 0.000 1.174 3 R HN 0.657 nan 8.270 nan 0.000 0.488 4 R N 0.443 120.943 120.500 -0.000 0.000 2.534 4 R HA 0.354 4.694 4.340 0.000 0.000 0.301 4 R C -0.847 175.453 176.300 -0.000 0.000 0.961 4 R CA -1.288 54.811 56.100 -0.000 0.000 0.871 4 R CB 1.159 31.459 30.300 -0.000 0.000 1.170 4 R HN 0.212 nan 8.270 nan 0.000 0.446 5 K N 2.521 122.920 120.400 -0.000 0.000 2.513 5 K HA 0.000 4.320 4.320 0.000 0.000 0.275 5 K C -2.035 174.565 176.600 -0.000 0.000 1.025 5 K CA -0.939 55.347 56.287 -0.000 0.000 1.125 5 K CB -0.576 31.923 32.500 -0.001 0.000 0.843 5 K HN 0.544 nan 8.250 nan 0.000 0.486 6 P HA -0.077 nan 4.420 nan 0.000 0.257 6 P C -0.305 176.995 177.300 -0.000 0.000 1.162 6 P CA 0.414 63.514 63.100 -0.000 0.000 0.762 6 P CB -0.048 31.652 31.700 -0.000 0.000 0.753 7 T N 2.205 116.759 114.554 0.000 0.000 2.866 7 T HA -0.004 4.346 4.350 0.000 0.000 0.293 7 T C 0.307 175.007 174.700 -0.000 0.000 1.005 7 T CA -0.474 61.626 62.100 0.000 0.000 1.162 7 T CB 0.575 69.443 68.868 0.000 0.000 0.968 7 T HN 0.360 nan 8.240 nan 0.000 0.530 8 R N 2.894 123.394 120.500 -0.000 0.000 2.407 8 R HA 0.487 4.827 4.340 0.000 0.000 0.303 8 R C -0.378 175.922 176.300 -0.000 0.000 0.981 8 R CA -0.887 55.212 56.100 -0.001 0.000 0.905 8 R CB 0.738 31.037 30.300 -0.001 0.000 1.099 8 R HN 0.714 nan 8.270 nan 0.000 0.459 9 L N 3.683 124.906 121.223 -0.000 0.000 2.371 9 L HA 0.311 4.651 4.340 0.000 0.000 0.272 9 L C 0.157 177.026 176.870 -0.001 0.000 1.124 9 L CA -0.132 54.708 54.840 -0.000 0.000 0.816 9 L CB 1.092 43.152 42.059 0.001 0.000 1.129 9 L HN 0.578 nan 8.230 nan 0.000 0.448 10 E N 2.849 123.048 120.200 -0.001 0.000 2.393 10 E HA 0.432 4.782 4.350 0.000 0.000 0.273 10 E C -0.949 175.650 176.600 -0.002 0.000 0.918 10 E CA -0.874 55.525 56.400 -0.002 0.000 0.773 10 E CB 2.511 32.210 29.700 -0.003 0.000 1.275 10 E HN 0.395 nan 8.360 nan 0.000 0.451 11 L N 2.565 123.786 121.223 -0.004 0.000 2.418 11 L HA 0.116 4.457 4.340 0.000 0.000 0.274 11 L C 0.615 177.484 176.870 -0.002 0.000 1.135 11 L CA -0.217 54.621 54.840 -0.004 0.000 0.870 11 L CB 0.100 42.154 42.059 -0.009 0.000 1.154 11 L HN 0.111 nan 8.230 nan 0.000 0.462 12 K N 4.101 124.502 120.400 0.001 0.000 2.127 12 K HA 0.286 4.606 4.320 0.000 0.000 0.240 12 K C 0.903 177.505 176.600 0.004 0.000 1.024 12 K CA -0.626 55.663 56.287 0.003 0.000 0.918 12 K CB 1.048 33.551 32.500 0.005 0.000 1.108 12 K HN 0.496 nan 8.250 nan 0.000 0.485 13 L N 0.655 121.881 121.223 0.005 0.000 2.131 13 L HA -0.139 4.201 4.340 0.000 0.000 0.206 13 L C 1.138 178.018 176.870 0.017 0.000 1.087 13 L CA 1.028 55.873 54.840 0.008 0.000 0.767 13 L CB -0.365 41.699 42.059 0.008 0.000 0.917 13 L HN 0.515 nan 8.230 nan 0.000 0.441 14 D N 0.308 120.717 120.400 0.016 0.000 2.315 14 D HA -0.197 4.443 4.640 0.000 0.000 0.211 14 D C 1.419 177.734 176.300 0.025 0.000 0.977 14 D CA 1.012 55.024 54.000 0.019 0.000 0.894 14 D CB -0.285 40.524 40.800 0.015 0.000 0.910 14 D HN 0.291 nan 8.370 nan 0.000 0.490 15 D N -0.191 120.222 120.400 0.023 0.000 2.312 15 D HA -0.004 4.636 4.640 0.000 0.000 0.211 15 D C 1.933 178.260 176.300 0.045 0.000 0.964 15 D CA 0.124 54.141 54.000 0.027 0.000 0.877 15 D CB -0.067 40.743 40.800 0.017 0.000 0.924 15 D HN 0.334 nan 8.370 nan 0.000 0.515 16 I N 0.962 121.563 120.570 0.051 0.000 3.001 16 I HA -0.168 4.002 4.170 0.000 0.000 0.268 16 I C 2.592 178.788 176.117 0.131 0.000 1.267 16 I CA 0.772 62.126 61.300 0.090 0.000 1.472 16 I CB -0.481 37.564 38.000 0.075 0.000 1.089 16 I HN 0.010 nan 8.210 nan 0.000 0.468 17 E N 1.772 122.020 120.200 0.081 0.000 2.097 17 E HA -0.284 4.066 4.350 0.000 0.000 0.196 17 E C 1.801 178.444 176.600 0.071 0.000 1.000 17 E CA 1.862 58.300 56.400 0.064 0.000 0.804 17 E CB -0.855 28.868 29.700 0.037 0.000 0.740 17 E HN 0.710 nan 8.360 nan 0.000 0.454 18 E N -1.013 119.238 120.200 0.085 0.000 2.097 18 E HA -0.147 4.203 4.350 0.000 0.000 0.196 18 E C 2.067 178.735 176.600 0.112 0.000 1.000 18 E CA 1.382 57.830 56.400 0.081 0.000 0.804 18 E CB -0.371 29.379 29.700 0.083 0.000 0.740 18 E HN 0.635 nan 8.360 nan 0.000 0.454 19 F N 2.410 122.360 119.950 -0.000 0.000 2.259 19 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 19 F C 2.075 177.875 175.800 -0.000 0.000 1.088 19 F CA 1.043 59.043 58.000 -0.000 0.000 1.358 19 F CB 0.161 39.161 39.000 -0.000 0.000 1.040 19 F HN -0.167 nan 8.300 nan 0.000 0.505 20 E N 0.463 120.644 120.200 -0.032 0.000 2.051 20 E HA -0.212 4.138 4.350 0.000 0.000 0.192 20 E C 1.759 178.270 176.600 -0.147 0.000 0.991 20 E CA 1.257 57.584 56.400 -0.122 0.000 0.799 20 E CB -0.794 28.902 29.700 -0.006 0.000 0.748 20 E HN 0.435 nan 8.360 nan 0.000 0.449 21 N N 0.831 119.485 118.700 -0.077 0.000 2.453 21 N HA -0.043 4.697 4.740 0.000 0.000 0.183 21 N C 1.923 177.381 175.510 -0.086 0.000 1.041 21 N CA 0.394 53.406 53.050 -0.064 0.000 0.900 21 N CB -0.100 38.371 38.487 -0.026 0.000 0.961 21 N HN 0.233 nan 8.380 nan 0.000 0.443 22 I N 1.279 121.772 120.570 -0.129 0.000 2.286 22 I HA -0.200 3.970 4.170 0.000 0.000 0.245 22 I C 2.321 178.344 176.117 -0.156 0.000 1.104 22 I CA 0.925 62.149 61.300 -0.126 0.000 1.397 22 I CB 0.052 37.979 38.000 -0.122 0.000 1.072 22 I HN 0.193 nan 8.210 nan 0.000 0.417 23 R N 1.084 121.436 120.500 -0.246 0.000 2.090 23 R HA 0.054 4.395 4.340 0.000 0.000 0.219 23 R C 2.452 178.673 176.300 -0.132 0.000 1.100 23 R CA 1.022 57.004 56.100 -0.197 0.000 0.991 23 R CB -0.938 29.199 30.300 -0.271 0.000 0.893 23 R HN 0.102 nan 8.270 nan 0.000 0.443 24 K N 1.708 122.029 120.400 -0.132 0.000 2.089 24 K HA -0.262 4.058 4.320 0.000 0.000 0.210 24 K C 2.054 178.616 176.600 -0.063 0.000 1.048 24 K CA 2.566 58.803 56.287 -0.084 0.000 0.926 24 K CB -1.907 30.549 32.500 -0.072 0.000 0.714 24 K HN 0.638 nan 8.250 nan 0.000 0.448 25 D N -0.133 120.229 120.400 -0.064 0.000 2.087 25 D HA 0.388 5.028 4.640 0.000 0.000 0.203 25 D C 1.755 178.028 176.300 -0.046 0.000 0.976 25 D CA 2.419 56.391 54.000 -0.047 0.000 0.865 25 D CB -1.133 39.643 40.800 -0.041 0.000 1.005 25 D HN 0.957 nan 8.370 nan 0.000 0.449 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 54.814 54.840 -0.044 0.000 0.000 26 L CB 0.000 42.034 42.059 -0.042 0.000 0.000 26 L HN 0.000 nan 8.230 nan 0.000 0.000