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 2wq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKIE ENTSKIYHNT NEIARNTKLV GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.324 120.924 119.600 0.000 0.000 2.132 2 M HA -0.026 4.453 4.480 -0.002 0.000 0.263 2 M C 1.631 177.931 176.300 -0.000 0.000 1.065 2 M CA 1.682 56.982 55.300 0.000 0.000 1.122 2 M CB 0.083 32.683 32.600 -0.000 0.000 1.365 2 M HN -0.178 nan 8.290 nan 0.000 0.411 3 K N 0.379 120.779 120.400 -0.000 0.000 2.063 3 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 3 K C 1.955 178.555 176.600 -0.000 0.000 1.048 3 K CA 1.810 58.096 56.287 -0.001 0.000 0.928 3 K CB -0.573 31.926 32.500 -0.001 0.000 0.713 3 K HN 0.614 nan 8.250 nan 0.000 0.442 4 Q N 0.432 120.233 119.800 0.001 0.000 2.084 4 Q HA -0.068 4.271 4.340 -0.002 0.000 0.202 4 Q C 2.319 178.321 176.000 0.002 0.000 0.978 4 Q CA 1.072 56.876 55.803 0.002 0.000 0.844 4 Q CB -0.156 28.583 28.738 0.002 0.000 0.898 4 Q HN 0.251 nan 8.270 nan 0.000 0.426 5 L N 0.695 121.919 121.223 0.002 0.000 2.083 5 L HA -0.214 4.124 4.340 -0.002 0.000 0.209 5 L C 2.187 179.058 176.870 0.002 0.000 1.083 5 L CA 1.268 56.109 54.840 0.002 0.000 0.752 5 L CB -0.496 41.564 42.059 0.002 0.000 0.899 5 L HN 0.306 nan 8.230 nan 0.000 0.433 6 E N -0.020 120.180 120.200 0.001 0.000 2.118 6 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 6 E C 1.537 178.137 176.600 -0.000 0.000 0.992 6 E CA 1.269 57.669 56.400 -0.000 0.000 0.804 6 E CB -0.053 29.646 29.700 -0.002 0.000 0.741 6 E HN 0.502 nan 8.360 nan 0.000 0.458 7 D N 0.315 120.716 120.400 0.001 0.000 2.289 7 D HA -0.037 4.602 4.640 -0.002 0.000 0.207 7 D C 1.548 177.851 176.300 0.005 0.000 0.966 7 D CA 0.619 54.620 54.000 0.002 0.000 0.868 7 D CB 0.098 40.899 40.800 0.001 0.000 0.943 7 D HN 0.104 nan 8.370 nan 0.000 0.514 8 K N 0.401 120.804 120.400 0.006 0.000 2.097 8 K HA -0.005 4.314 4.320 -0.002 0.000 0.205 8 K C 2.201 178.806 176.600 0.009 0.000 1.050 8 K CA 0.541 56.833 56.287 0.008 0.000 0.938 8 K CB 0.139 32.644 32.500 0.008 0.000 0.718 8 K HN 0.119 nan 8.250 nan 0.000 0.442 9 I N 0.984 121.558 120.570 0.007 0.000 2.226 9 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 9 I C 2.469 178.590 176.117 0.007 0.000 1.100 9 I CA 1.161 62.465 61.300 0.007 0.000 1.374 9 I CB -0.154 37.849 38.000 0.004 0.000 1.057 9 I HN 0.149 nan 8.210 nan 0.000 0.413 10 E N 1.377 121.579 120.200 0.004 0.000 2.110 10 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 10 E C 1.941 178.547 176.600 0.010 0.000 0.988 10 E CA 1.477 57.878 56.400 0.000 0.000 0.804 10 E CB -0.083 29.614 29.700 -0.006 0.000 0.745 10 E HN 0.431 nan 8.360 nan 0.000 0.458 11 E N -0.222 119.988 120.200 0.016 0.000 2.110 11 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 11 E C 1.835 178.458 176.600 0.038 0.000 0.988 11 E CA 1.053 57.471 56.400 0.029 0.000 0.804 11 E CB -0.129 29.587 29.700 0.026 0.000 0.745 11 E HN 0.249 nan 8.360 nan 0.000 0.458 12 N N 0.144 118.861 118.700 0.029 0.000 2.142 12 N HA -0.091 4.648 4.740 -0.002 0.000 0.186 12 N C 1.845 177.377 175.510 0.037 0.000 1.023 12 N CA 1.328 54.398 53.050 0.032 0.000 0.852 12 N CB -0.564 37.936 38.487 0.023 0.000 0.998 12 N HN 0.072 nan 8.380 nan 0.000 0.424 13 T N 0.398 114.969 114.554 0.027 0.000 2.720 13 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 13 T C 2.101 176.826 174.700 0.041 0.000 1.037 13 T CA 1.378 63.493 62.100 0.026 0.000 1.144 13 T CB -0.263 68.607 68.868 0.004 0.000 0.864 13 T HN 0.188 nan 8.240 nan 0.000 0.444 14 S N 0.940 116.663 115.700 0.038 0.000 2.355 14 S HA -0.048 4.421 4.470 -0.002 0.000 0.222 14 S C 2.076 176.767 174.600 0.152 0.000 1.031 14 S CA 0.963 59.199 58.200 0.059 0.000 0.993 14 S CB -0.166 63.080 63.200 0.077 0.000 0.859 14 S HN 0.507 nan 8.310 nan 0.000 0.453 15 K N 0.831 121.317 120.400 0.145 0.000 2.063 15 K HA -0.048 4.271 4.320 -0.002 0.000 0.208 15 K C 1.938 178.610 176.600 0.119 0.000 1.048 15 K CA 1.286 57.665 56.287 0.154 0.000 0.928 15 K CB -0.371 32.186 32.500 0.094 0.000 0.713 15 K HN 0.335 nan 8.250 nan 0.000 0.442 16 I N -0.047 120.572 120.570 0.081 0.000 2.226 16 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 16 I C 2.341 178.481 176.117 0.038 0.000 1.100 16 I CA 1.160 62.491 61.300 0.052 0.000 1.374 16 I CB -0.308 37.718 38.000 0.043 0.000 1.057 16 I HN 0.152 nan 8.210 nan 0.000 0.413 17 Y N 1.455 121.698 120.300 -0.094 0.000 2.097 17 Y HA -0.340 4.210 4.550 0.001 0.000 0.282 17 Y C 2.795 178.586 175.900 -0.183 0.000 1.152 17 Y CA 1.913 59.907 58.100 -0.177 0.000 1.136 17 Y CB -0.423 37.859 38.460 -0.297 0.000 0.975 17 Y HN 0.202 nan 8.280 nan 0.000 0.498 18 H N -0.388 118.685 119.070 0.004 0.000 2.357 18 H HA -0.106 4.448 4.556 -0.003 0.000 0.301 18 H C 1.918 177.183 175.328 -0.105 0.000 1.082 18 H CA 1.439 57.437 56.048 -0.084 0.000 1.342 18 H CB -0.423 29.367 29.762 0.048 0.000 1.389 18 H HN 0.390 nan 8.280 nan 0.000 0.511 19 N N 0.184 118.916 118.700 0.054 0.000 2.166 19 N HA -0.106 4.633 4.740 -0.002 0.000 0.186 19 N C 1.884 177.368 175.510 -0.043 0.000 1.019 19 N CA 1.371 54.428 53.050 0.011 0.000 0.856 19 N CB -0.602 37.897 38.487 0.020 0.000 0.993 19 N HN 0.292 nan 8.380 nan 0.000 0.426 20 T N 1.518 116.018 114.554 -0.089 0.000 2.720 20 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 20 T C 1.537 176.157 174.700 -0.134 0.000 1.037 20 T CA 1.056 63.090 62.100 -0.110 0.000 1.144 20 T CB -0.205 68.584 68.868 -0.130 0.000 0.864 20 T HN 0.270 nan 8.240 nan 0.000 0.444 21 N N 0.899 119.476 118.700 -0.205 0.000 2.188 21 N HA -0.059 4.680 4.740 -0.002 0.000 0.184 21 N C 1.959 177.420 175.510 -0.081 0.000 1.018 21 N CA 0.801 53.752 53.050 -0.166 0.000 0.858 21 N CB -0.242 38.113 38.487 -0.220 0.000 0.989 21 N HN 0.384 nan 8.380 nan 0.000 0.426 22 E N 0.919 121.087 120.200 -0.055 0.000 2.072 22 E HA -0.030 4.319 4.350 -0.002 0.000 0.191 22 E C 2.207 178.791 176.600 -0.027 0.000 0.985 22 E CA 0.332 56.716 56.400 -0.027 0.000 0.801 22 E CB -0.179 29.514 29.700 -0.011 0.000 0.750 22 E HN 0.390 nan 8.360 nan 0.000 0.452 23 I N 1.192 121.743 120.570 -0.031 0.000 2.163 23 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 23 I C 2.533 178.634 176.117 -0.027 0.000 1.085 23 I CA 1.258 62.543 61.300 -0.025 0.000 1.347 23 I CB -0.373 37.611 38.000 -0.025 0.000 1.044 23 I HN 0.008 nan 8.210 nan 0.000 0.408 24 A N 0.639 123.437 122.820 -0.037 0.000 1.908 24 A HA -0.267 4.051 4.320 -0.002 0.000 0.218 24 A C 2.444 180.013 177.584 -0.025 0.000 1.181 24 A CA 1.963 53.980 52.037 -0.033 0.000 0.627 24 A CB -0.689 18.284 19.000 -0.045 0.000 0.818 24 A HN 0.387 nan 8.150 nan 0.000 0.445 25 R N -0.358 120.127 120.500 -0.026 0.000 2.073 25 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 25 R C 1.827 178.119 176.300 -0.014 0.000 1.134 25 R CA 1.796 57.885 56.100 -0.018 0.000 0.952 25 R CB -0.328 29.962 30.300 -0.017 0.000 0.850 25 R HN 0.517 nan 8.270 nan 0.000 0.433 26 N N -0.130 118.561 118.700 -0.014 0.000 2.120 26 N HA -0.123 4.616 4.740 -0.002 0.000 0.188 26 N C 1.647 177.150 175.510 -0.010 0.000 1.024 26 N CA 1.971 55.014 53.050 -0.011 0.000 0.852 26 N CB -0.679 37.802 38.487 -0.010 0.000 1.003 26 N HN 0.243 nan 8.380 nan 0.000 0.424 27 T N 1.127 115.674 114.554 -0.012 0.000 2.684 27 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 27 T C 1.894 176.588 174.700 -0.009 0.000 1.036 27 T CA 1.399 63.492 62.100 -0.011 0.000 1.148 27 T CB -0.071 68.789 68.868 -0.013 0.000 0.863 27 T HN 0.347 nan 8.240 nan 0.000 0.436 28 K N 0.633 121.027 120.400 -0.010 0.000 2.057 28 K HA 0.025 4.344 4.320 -0.002 0.000 0.206 28 K C 2.217 178.813 176.600 -0.007 0.000 1.050 28 K CA 1.023 57.305 56.287 -0.008 0.000 0.935 28 K CB -0.265 32.230 32.500 -0.009 0.000 0.715 28 K HN 0.281 nan 8.250 nan 0.000 0.439 29 L N 1.041 122.260 121.223 -0.007 0.000 2.201 29 L HA -0.117 4.222 4.340 -0.002 0.000 0.212 29 L C 2.246 179.113 176.870 -0.005 0.000 1.105 29 L CA 0.783 55.620 54.840 -0.006 0.000 0.775 29 L CB -0.267 41.789 42.059 -0.006 0.000 0.913 29 L HN 0.188 nan 8.230 nan 0.000 0.440 30 V N -3.153 116.758 119.914 -0.005 0.000 3.306 30 V HA 0.225 4.344 4.120 -0.002 0.000 0.264 30 V C 1.241 177.332 176.094 -0.004 0.000 1.149 30 V CA 0.278 62.575 62.300 -0.005 0.000 1.143 30 V CB -1.313 30.507 31.823 -0.005 0.000 0.767 30 V HN 0.183 nan 8.190 nan 0.000 0.476 31 G N 0.626 109.424 108.800 -0.005 0.000 2.606 31 G HA2 0.436 4.395 3.960 -0.002 0.000 0.252 31 G HA3 0.436 4.395 3.960 -0.002 0.000 0.252 31 G C -0.156 174.742 174.900 -0.003 0.000 1.206 31 G CA -0.331 44.766 45.100 -0.004 0.000 0.861 31 G HN 0.362 nan 8.290 nan 0.000 0.561 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 32 E CA 0.000 56.398 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000