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 1gcl_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARIKKLL G 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 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.428 121.029 119.600 0.002 0.000 2.132 2 M HA -0.024 4.456 4.480 0.000 0.000 0.263 2 M C 1.958 178.260 176.300 0.003 0.000 1.065 2 M CA 1.599 56.900 55.300 0.002 0.000 1.122 2 M CB -0.742 31.859 32.600 0.002 0.000 1.365 2 M HN 0.096 nan 8.290 nan 0.000 0.411 3 K N 0.057 120.458 120.400 0.003 0.000 2.211 3 K HA -0.160 4.160 4.320 0.000 0.000 0.203 3 K C 2.050 178.652 176.600 0.004 0.000 1.050 3 K CA 1.040 57.330 56.287 0.004 0.000 0.945 3 K CB 0.097 32.599 32.500 0.003 0.000 0.732 3 K HN 0.334 nan 8.250 nan 0.000 0.451 4 Q N 0.265 120.067 119.800 0.004 0.000 2.172 4 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 4 Q C 1.928 177.931 176.000 0.004 0.000 0.964 4 Q CA 0.787 56.592 55.803 0.004 0.000 0.855 4 Q CB 0.180 28.920 28.738 0.003 0.000 0.918 4 Q HN 0.337 nan 8.270 nan 0.000 0.444 5 I N 0.510 121.082 120.570 0.004 0.000 2.163 5 I HA -0.246 3.924 4.170 0.000 0.000 0.240 5 I C 2.237 178.357 176.117 0.004 0.000 1.081 5 I CA 1.391 62.693 61.300 0.004 0.000 1.353 5 I CB -0.257 37.745 38.000 0.003 0.000 1.054 5 I HN 0.261 nan 8.210 nan 0.000 0.407 6 E N 1.188 121.391 120.200 0.005 0.000 2.347 6 E HA -0.210 4.140 4.350 0.000 0.000 0.196 6 E C 1.464 178.069 176.600 0.009 0.000 1.008 6 E CA 1.264 57.668 56.400 0.006 0.000 0.852 6 E CB -0.047 29.657 29.700 0.006 0.000 0.783 6 E HN 0.347 nan 8.360 nan 0.000 0.505 7 D N -0.005 120.400 120.400 0.008 0.000 2.120 7 D HA -0.079 4.561 4.640 0.000 0.000 0.202 7 D C 1.548 177.855 176.300 0.011 0.000 0.972 7 D CA 0.910 54.916 54.000 0.009 0.000 0.837 7 D CB 0.012 40.817 40.800 0.007 0.000 0.989 7 D HN 0.020 nan 8.370 nan 0.000 0.469 8 K N 0.571 120.976 120.400 0.009 0.000 2.103 8 K HA -0.038 4.282 4.320 0.000 0.000 0.207 8 K C 2.211 178.818 176.600 0.011 0.000 1.048 8 K CA 0.361 56.654 56.287 0.009 0.000 0.930 8 K CB -0.654 31.850 32.500 0.007 0.000 0.716 8 K HN 0.266 nan 8.250 nan 0.000 0.444 9 L N 0.610 121.838 121.223 0.009 0.000 2.275 9 L HA -0.130 4.210 4.340 0.000 0.000 0.215 9 L C 2.119 178.998 176.870 0.015 0.000 1.119 9 L CA 0.996 55.840 54.840 0.008 0.000 0.790 9 L CB -0.180 41.882 42.059 0.005 0.000 0.919 9 L HN 0.270 nan 8.230 nan 0.000 0.443 10 E N -0.269 119.943 120.200 0.020 0.000 2.158 10 E HA -0.229 4.121 4.350 0.000 0.000 0.191 10 E C 1.909 178.532 176.600 0.039 0.000 0.982 10 E CA 0.736 57.155 56.400 0.032 0.000 0.823 10 E CB 0.253 29.971 29.700 0.029 0.000 0.766 10 E HN 0.451 nan 8.360 nan 0.000 0.468 11 E N 1.191 121.408 120.200 0.029 0.000 2.017 11 E HA -0.209 4.141 4.350 0.000 0.000 0.193 11 E C 1.933 178.554 176.600 0.034 0.000 0.997 11 E CA 1.375 57.793 56.400 0.029 0.000 0.804 11 E CB -0.206 29.506 29.700 0.020 0.000 0.757 11 E HN 0.188 nan 8.360 nan 0.000 0.448 12 I N 0.613 121.197 120.570 0.024 0.000 2.335 12 I HA -0.207 3.963 4.170 0.000 0.000 0.251 12 I C 2.275 178.402 176.117 0.016 0.000 1.129 12 I CA 0.359 61.669 61.300 0.018 0.000 1.402 12 I CB -0.195 37.808 38.000 0.005 0.000 1.069 12 I HN 0.304 nan 8.210 nan 0.000 0.424 13 L N -0.193 121.043 121.223 0.021 0.000 2.376 13 L HA -0.060 4.280 4.340 0.000 0.000 0.219 13 L C 2.269 179.193 176.870 0.091 0.000 1.133 13 L CA 1.628 56.475 54.840 0.011 0.000 0.816 13 L CB -0.717 41.354 42.059 0.020 0.000 0.933 13 L HN 0.077 nan 8.230 nan 0.000 0.449 14 S N -0.916 114.865 115.700 0.135 0.000 2.427 14 S HA -0.006 4.464 4.470 0.000 0.000 0.224 14 S C 1.697 176.414 174.600 0.196 0.000 1.047 14 S CA 0.283 58.611 58.200 0.212 0.000 0.953 14 S CB 0.141 63.417 63.200 0.125 0.000 0.824 14 S HN 0.455 nan 8.310 nan 0.000 0.502 15 K N 1.660 122.135 120.400 0.124 0.000 2.097 15 K HA 0.009 4.329 4.320 0.000 0.000 0.206 15 K C 1.762 178.446 176.600 0.140 0.000 1.049 15 K CA 0.926 57.296 56.287 0.138 0.000 0.933 15 K CB -0.473 32.081 32.500 0.091 0.000 0.717 15 K HN 0.309 nan 8.250 nan 0.000 0.442 16 L N -0.080 121.187 121.223 0.074 0.000 2.275 16 L HA -0.143 4.197 4.340 0.000 0.000 0.215 16 L C 2.088 178.985 176.870 0.045 0.000 1.119 16 L CA 0.921 55.767 54.840 0.010 0.000 0.790 16 L CB -0.330 41.680 42.059 -0.082 0.000 0.919 16 L HN 0.104 nan 8.230 nan 0.000 0.443 17 Y N -1.432 118.905 120.300 0.061 0.000 2.395 17 Y HA -0.198 4.352 4.550 0.000 0.000 0.293 17 Y C 2.694 178.661 175.900 0.112 0.000 1.123 17 Y CA 1.224 59.364 58.100 0.065 0.000 1.227 17 Y CB -0.248 38.242 38.460 0.050 0.000 1.012 17 Y HN 0.192 nan 8.280 nan 0.000 0.552 18 H N -0.336 118.834 119.070 0.166 0.000 2.403 18 H HA -0.015 4.541 4.556 0.000 0.000 0.298 18 H C 1.888 177.256 175.328 0.067 0.000 1.059 18 H CA 1.504 57.608 56.048 0.092 0.000 1.363 18 H CB -0.336 29.463 29.762 0.062 0.000 1.410 18 H HN 0.275 nan 8.280 nan 0.000 0.528 19 I N 0.238 120.800 120.570 -0.013 0.000 2.614 19 I HA -0.156 4.015 4.170 0.000 0.000 0.258 19 I C 1.901 177.979 176.117 -0.066 0.000 1.189 19 I CA 1.204 62.440 61.300 -0.106 0.000 1.462 19 I CB -0.101 37.872 38.000 -0.045 0.000 1.092 19 I HN 0.336 nan 8.210 nan 0.000 0.442 20 E N 0.136 120.340 120.200 0.006 0.000 2.318 20 E HA -0.085 4.265 4.350 0.000 0.000 0.193 20 E C 1.680 178.295 176.600 0.025 0.000 0.998 20 E CA 0.187 56.600 56.400 0.023 0.000 0.859 20 E CB -0.042 29.697 29.700 0.065 0.000 0.812 20 E HN 0.521 nan 8.360 nan 0.000 0.492 21 N N 1.001 119.720 118.700 0.032 0.000 2.142 21 N HA -0.162 4.578 4.740 0.000 0.000 0.186 21 N C 1.408 176.902 175.510 -0.026 0.000 1.023 21 N CA 0.875 53.947 53.050 0.036 0.000 0.852 21 N CB 0.222 38.778 38.487 0.116 0.000 0.998 21 N HN 0.205 nan 8.380 nan 0.000 0.424 22 E N 0.504 120.635 120.200 -0.116 0.000 2.158 22 E HA -0.059 4.291 4.350 0.000 0.000 0.191 22 E C 1.572 178.130 176.600 -0.069 0.000 0.982 22 E CA 0.493 56.817 56.400 -0.127 0.000 0.823 22 E CB 0.050 29.608 29.700 -0.235 0.000 0.766 22 E HN 0.397 nan 8.360 nan 0.000 0.468 23 L N 0.527 121.718 121.223 -0.053 0.000 2.610 23 L HA 0.110 4.450 4.340 0.000 0.000 0.232 23 L C 2.117 178.977 176.870 -0.017 0.000 1.149 23 L CA 0.075 54.896 54.840 -0.031 0.000 0.872 23 L CB -0.158 41.887 42.059 -0.024 0.000 0.992 23 L HN 0.135 nan 8.230 nan 0.000 0.447 24 A N 0.169 122.981 122.820 -0.014 0.000 1.997 24 A HA -0.064 4.256 4.320 0.000 0.000 0.212 24 A C 2.437 180.019 177.584 -0.003 0.000 1.178 24 A CA 0.443 52.479 52.037 -0.002 0.000 0.698 24 A CB -0.153 18.853 19.000 0.010 0.000 0.842 24 A HN 0.300 nan 8.150 nan 0.000 0.458 25 R N -0.102 120.392 120.500 -0.010 0.000 2.057 25 R HA 0.006 4.347 4.340 0.000 0.000 0.229 25 R C 1.838 178.134 176.300 -0.008 0.000 1.136 25 R CA 1.446 57.542 56.100 -0.006 0.000 0.952 25 R CB -0.447 29.851 30.300 -0.005 0.000 0.848 25 R HN 0.413 nan 8.270 nan 0.000 0.430 26 I N 1.908 122.469 120.570 -0.014 0.000 2.161 26 I HA -0.436 3.734 4.170 0.000 0.000 0.246 26 I C 2.664 178.776 176.117 -0.008 0.000 1.048 26 I CA 1.755 63.048 61.300 -0.012 0.000 1.314 26 I CB -0.334 37.656 38.000 -0.017 0.000 1.014 26 I HN 0.276 nan 8.210 nan 0.000 0.418 27 K N 1.255 121.651 120.400 -0.007 0.000 2.097 27 K HA -0.207 4.113 4.320 0.000 0.000 0.206 27 K C 1.944 178.542 176.600 -0.002 0.000 1.049 27 K CA 1.617 57.901 56.287 -0.004 0.000 0.933 27 K CB -0.061 32.438 32.500 -0.002 0.000 0.717 27 K HN 0.353 nan 8.250 nan 0.000 0.442 28 K N 0.511 120.910 120.400 -0.001 0.000 1.984 28 K HA -0.048 4.272 4.320 0.000 0.000 0.209 28 K C 2.274 178.873 176.600 -0.001 0.000 1.046 28 K CA 1.309 57.596 56.287 0.000 0.000 0.934 28 K CB -0.279 32.222 32.500 0.001 0.000 0.717 28 K HN 0.100 nan 8.250 nan 0.000 0.438 29 L N 0.996 122.218 121.223 -0.001 0.000 2.351 29 L HA -0.184 4.156 4.340 0.000 0.000 0.220 29 L C 1.889 178.758 176.870 -0.002 0.000 1.127 29 L CA 0.925 55.764 54.840 -0.002 0.000 0.786 29 L CB -0.212 41.846 42.059 -0.003 0.000 0.914 29 L HN 0.197 nan 8.230 nan 0.000 0.443 30 L N -1.084 120.137 121.223 -0.002 0.000 2.808 30 L HA 0.349 4.689 4.340 0.000 0.000 0.246 30 L C 0.867 177.736 176.870 -0.002 0.000 1.153 30 L CA -0.072 54.767 54.840 -0.002 0.000 0.956 30 L CB 0.329 42.386 42.059 -0.003 0.000 1.270 30 L HN 0.357 nan 8.230 nan 0.000 0.528 31 G N 0.000 108.799 108.800 -0.001 0.000 5.446 31 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925