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 2wq1_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 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 M N 1.408 121.008 119.600 0.000 0.000 2.144 2 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 2 M C 2.031 178.331 176.300 -0.001 0.000 1.067 2 M CA 2.771 58.071 55.300 -0.000 0.000 1.095 2 M CB -0.071 32.529 32.600 -0.001 0.000 1.365 2 M HN 0.287 nan 8.290 nan 0.000 0.406 3 K N -0.070 120.330 120.400 -0.001 0.000 2.097 3 K HA -0.125 4.194 4.320 -0.002 0.000 0.205 3 K C 1.913 178.513 176.600 -0.000 0.000 1.050 3 K CA 1.857 58.144 56.287 -0.001 0.000 0.938 3 K CB -0.661 31.838 32.500 -0.001 0.000 0.718 3 K HN 0.696 nan 8.250 nan 0.000 0.442 4 Q N -0.047 119.753 119.800 0.000 0.000 2.050 4 Q HA -0.013 4.326 4.340 -0.002 0.000 0.202 4 Q C 2.294 178.295 176.000 0.001 0.000 0.980 4 Q CA 1.728 57.532 55.803 0.001 0.000 0.840 4 Q CB -0.324 28.415 28.738 0.002 0.000 0.898 4 Q HN 0.334 nan 8.270 nan 0.000 0.424 5 L N 0.669 121.893 121.223 0.001 0.000 2.012 5 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 5 L C 2.256 179.127 176.870 0.001 0.000 1.073 5 L CA 1.429 56.269 54.840 0.001 0.000 0.748 5 L CB -0.581 41.479 42.059 0.001 0.000 0.891 5 L HN 0.300 nan 8.230 nan 0.000 0.431 6 E N 0.027 120.227 120.200 -0.001 0.000 2.085 6 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 6 E C 1.727 178.326 176.600 -0.002 0.000 0.994 6 E CA 1.363 57.762 56.400 -0.002 0.000 0.801 6 E CB -0.154 29.544 29.700 -0.003 0.000 0.743 6 E HN 0.489 nan 8.360 nan 0.000 0.453 7 D N 0.662 121.061 120.400 -0.001 0.000 2.178 7 D HA -0.096 4.543 4.640 -0.002 0.000 0.202 7 D C 1.666 177.968 176.300 0.002 0.000 0.974 7 D CA 0.895 54.894 54.000 -0.001 0.000 0.841 7 D CB -0.055 40.745 40.800 -0.000 0.000 0.953 7 D HN 0.065 nan 8.370 nan 0.000 0.478 8 K N 0.056 120.458 120.400 0.003 0.000 2.148 8 K HA 0.013 4.332 4.320 -0.002 0.000 0.204 8 K C 2.125 178.729 176.600 0.007 0.000 1.050 8 K CA 0.418 56.708 56.287 0.006 0.000 0.942 8 K CB 0.076 32.580 32.500 0.006 0.000 0.724 8 K HN 0.155 nan 8.250 nan 0.000 0.446 9 I N 0.959 121.532 120.570 0.004 0.000 2.353 9 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 9 I C 2.044 178.163 176.117 0.003 0.000 1.119 9 I CA 0.885 62.188 61.300 0.004 0.000 1.417 9 I CB -0.038 37.963 38.000 0.001 0.000 1.078 9 I HN 0.088 nan 8.210 nan 0.000 0.421 10 E N 0.863 121.062 120.200 -0.000 0.000 2.106 10 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 10 E C 1.984 178.585 176.600 0.003 0.000 0.984 10 E CA 1.016 57.413 56.400 -0.005 0.000 0.806 10 E CB -0.165 29.529 29.700 -0.010 0.000 0.750 10 E HN 0.540 nan 8.360 nan 0.000 0.458 11 E N 0.663 120.870 120.200 0.011 0.000 2.077 11 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 11 E C 1.866 178.486 176.600 0.033 0.000 0.989 11 E CA 0.720 57.134 56.400 0.024 0.000 0.800 11 E CB -0.018 29.695 29.700 0.023 0.000 0.746 11 E HN 0.149 nan 8.360 nan 0.000 0.452 12 N N 0.186 118.901 118.700 0.025 0.000 2.069 12 N HA -0.124 4.615 4.740 -0.002 0.000 0.191 12 N C 1.864 177.392 175.510 0.030 0.000 1.031 12 N CA 1.528 54.594 53.050 0.028 0.000 0.852 12 N CB -0.702 37.796 38.487 0.019 0.000 1.018 12 N HN 0.085 nan 8.380 nan 0.000 0.423 13 T N 0.433 114.998 114.554 0.018 0.000 2.720 13 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 13 T C 2.115 176.827 174.700 0.020 0.000 1.037 13 T CA 1.363 63.471 62.100 0.013 0.000 1.144 13 T CB -0.265 68.599 68.868 -0.007 0.000 0.864 13 T HN 0.202 nan 8.240 nan 0.000 0.444 14 S N 0.943 116.654 115.700 0.018 0.000 2.355 14 S HA -0.049 4.420 4.470 -0.002 0.000 0.222 14 S C 2.075 176.746 174.600 0.117 0.000 1.031 14 S CA 0.943 59.160 58.200 0.028 0.000 0.993 14 S CB -0.159 63.084 63.200 0.072 0.000 0.859 14 S HN 0.504 nan 8.310 nan 0.000 0.453 15 K N 0.802 121.279 120.400 0.130 0.000 2.063 15 K HA -0.035 4.284 4.320 -0.002 0.000 0.208 15 K C 1.978 178.643 176.600 0.108 0.000 1.048 15 K CA 1.227 57.602 56.287 0.147 0.000 0.928 15 K CB -0.394 32.160 32.500 0.091 0.000 0.713 15 K HN 0.342 nan 8.250 nan 0.000 0.442 16 I N 0.061 120.673 120.570 0.070 0.000 2.179 16 I HA -0.317 3.852 4.170 -0.002 0.000 0.242 16 I C 2.394 178.530 176.117 0.033 0.000 1.088 16 I CA 1.266 62.594 61.300 0.045 0.000 1.357 16 I CB -0.360 37.662 38.000 0.037 0.000 1.051 16 I HN 0.149 nan 8.210 nan 0.000 0.409 17 Y N 1.518 121.750 120.300 -0.115 0.000 2.097 17 Y HA -0.336 4.215 4.550 0.001 0.000 0.282 17 Y C 2.823 178.610 175.900 -0.188 0.000 1.152 17 Y CA 1.907 59.888 58.100 -0.198 0.000 1.136 17 Y CB -0.458 37.797 38.460 -0.343 0.000 0.975 17 Y HN 0.199 nan 8.280 nan 0.000 0.498 18 H N -0.299 118.784 119.070 0.021 0.000 2.389 18 H HA -0.119 4.435 4.556 -0.003 0.000 0.299 18 H C 1.935 177.206 175.328 -0.095 0.000 1.081 18 H CA 1.445 57.449 56.048 -0.073 0.000 1.345 18 H CB -0.471 29.320 29.762 0.049 0.000 1.393 18 H HN 0.395 nan 8.280 nan 0.000 0.520 19 N N 0.193 118.925 118.700 0.054 0.000 2.104 19 N HA -0.111 4.628 4.740 -0.002 0.000 0.190 19 N C 1.918 177.404 175.510 -0.040 0.000 1.024 19 N CA 1.546 54.603 53.050 0.012 0.000 0.853 19 N CB -0.663 37.835 38.487 0.019 0.000 1.008 19 N HN 0.293 nan 8.380 nan 0.000 0.424 20 T N 1.577 116.082 114.554 -0.082 0.000 2.720 20 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 20 T C 1.522 176.147 174.700 -0.125 0.000 1.037 20 T CA 1.063 63.103 62.100 -0.100 0.000 1.144 20 T CB -0.210 68.587 68.868 -0.118 0.000 0.864 20 T HN 0.271 nan 8.240 nan 0.000 0.444 21 N N 0.888 119.471 118.700 -0.195 0.000 2.188 21 N HA -0.051 4.688 4.740 -0.002 0.000 0.184 21 N C 1.954 177.418 175.510 -0.078 0.000 1.018 21 N CA 0.765 53.718 53.050 -0.162 0.000 0.858 21 N CB -0.235 38.114 38.487 -0.230 0.000 0.989 21 N HN 0.385 nan 8.380 nan 0.000 0.426 22 E N 0.959 121.128 120.200 -0.052 0.000 2.072 22 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 22 E C 2.189 178.773 176.600 -0.026 0.000 0.985 22 E CA 0.356 56.740 56.400 -0.026 0.000 0.801 22 E CB -0.172 29.522 29.700 -0.010 0.000 0.750 22 E HN 0.393 nan 8.360 nan 0.000 0.452 23 I N 1.175 121.727 120.570 -0.029 0.000 2.163 23 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 23 I C 2.528 178.630 176.117 -0.026 0.000 1.085 23 I CA 1.262 62.548 61.300 -0.024 0.000 1.347 23 I CB -0.365 37.620 38.000 -0.024 0.000 1.044 23 I HN 0.006 nan 8.210 nan 0.000 0.408 24 A N 0.634 123.432 122.820 -0.036 0.000 1.933 24 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 24 A C 2.439 180.009 177.584 -0.024 0.000 1.175 24 A CA 1.849 53.867 52.037 -0.032 0.000 0.628 24 A CB -0.666 18.308 19.000 -0.042 0.000 0.814 24 A HN 0.389 nan 8.150 nan 0.000 0.444 25 R N -0.232 120.253 120.500 -0.025 0.000 2.073 25 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 25 R C 1.766 178.058 176.300 -0.013 0.000 1.134 25 R CA 1.851 57.941 56.100 -0.017 0.000 0.952 25 R CB -0.326 29.964 30.300 -0.017 0.000 0.850 25 R HN 0.513 nan 8.270 nan 0.000 0.433 26 N N -0.159 118.533 118.700 -0.013 0.000 2.120 26 N HA -0.116 4.623 4.740 -0.002 0.000 0.188 26 N C 1.638 177.142 175.510 -0.010 0.000 1.024 26 N CA 1.923 54.967 53.050 -0.010 0.000 0.852 26 N CB -0.658 37.823 38.487 -0.010 0.000 1.003 26 N HN 0.244 nan 8.380 nan 0.000 0.424 27 T N 1.179 115.727 114.554 -0.011 0.000 2.720 27 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 27 T C 1.882 176.577 174.700 -0.009 0.000 1.037 27 T CA 1.342 63.436 62.100 -0.010 0.000 1.144 27 T CB -0.054 68.807 68.868 -0.012 0.000 0.864 27 T HN 0.342 nan 8.240 nan 0.000 0.444 28 K N 0.626 121.020 120.400 -0.010 0.000 2.057 28 K HA 0.017 4.336 4.320 -0.002 0.000 0.206 28 K C 2.221 178.818 176.600 -0.006 0.000 1.050 28 K CA 1.042 57.325 56.287 -0.008 0.000 0.935 28 K CB -0.266 32.229 32.500 -0.008 0.000 0.715 28 K HN 0.285 nan 8.250 nan 0.000 0.439 29 L N 1.035 122.255 121.223 -0.007 0.000 2.201 29 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 29 L C 2.163 179.030 176.870 -0.005 0.000 1.105 29 L CA 0.743 55.580 54.840 -0.005 0.000 0.775 29 L CB -0.192 41.863 42.059 -0.006 0.000 0.913 29 L HN 0.185 nan 8.230 nan 0.000 0.440 30 V N -3.327 116.584 119.914 -0.005 0.000 3.623 30 V HA 0.270 4.389 4.120 -0.002 0.000 0.271 30 V C 1.102 177.194 176.094 -0.004 0.000 1.248 30 V CA 0.157 62.455 62.300 -0.004 0.000 1.156 30 V CB -1.128 30.693 31.823 -0.004 0.000 0.870 30 V HN 0.161 nan 8.190 nan 0.000 0.453 31 G N 0.179 108.977 108.800 -0.004 0.000 2.537 31 G HA2 0.477 4.436 3.960 -0.002 0.000 0.273 31 G HA3 0.477 4.436 3.960 -0.002 0.000 0.273 31 G C -0.236 174.662 174.900 -0.003 0.000 1.189 31 G CA -0.380 44.717 45.100 -0.004 0.000 0.881 31 G HN 0.292 nan 8.290 nan 0.000 0.535 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 56.399 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