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_A 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 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 1.300 120.900 119.600 0.000 0.000 2.510 2 M HA 0.064 4.544 4.480 -0.000 0.000 0.256 2 M C 1.902 178.202 176.300 0.001 0.000 1.132 2 M CA 1.184 56.484 55.300 0.000 0.000 1.105 2 M CB -0.081 32.519 32.600 0.000 0.000 1.375 2 M HN 0.086 nan 8.290 nan 0.000 0.477 3 K N 0.265 120.666 120.400 0.001 0.000 2.243 3 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 3 K C 1.821 178.422 176.600 0.002 0.000 1.051 3 K CA 0.671 56.959 56.287 0.002 0.000 0.970 3 K CB -0.169 32.333 32.500 0.003 0.000 0.755 3 K HN 0.197 nan 8.250 nan 0.000 0.465 4 Q N 1.518 121.318 119.800 0.001 0.000 1.956 4 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 4 Q C 2.073 178.073 176.000 -0.000 0.000 0.998 4 Q CA 2.585 58.389 55.803 0.001 0.000 0.855 4 Q CB -0.230 28.508 28.738 0.000 0.000 0.928 4 Q HN 0.416 nan 8.270 nan 0.000 0.418 5 I N 0.556 121.126 120.570 -0.001 0.000 2.121 5 I HA -0.396 3.774 4.170 -0.000 0.000 0.243 5 I C 2.569 178.685 176.117 -0.002 0.000 1.047 5 I CA 2.016 63.315 61.300 -0.002 0.000 1.308 5 I CB -0.611 37.388 38.000 -0.002 0.000 1.015 5 I HN 0.495 nan 8.210 nan 0.000 0.410 6 E N 1.033 121.232 120.200 -0.001 0.000 2.047 6 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 6 E C 1.345 177.946 176.600 0.001 0.000 0.987 6 E CA 1.531 57.931 56.400 -0.000 0.000 0.799 6 E CB 0.021 29.722 29.700 0.002 0.000 0.752 6 E HN 0.458 nan 8.360 nan 0.000 0.449 7 D N 0.260 120.662 120.400 0.003 0.000 2.392 7 D HA -0.083 4.557 4.640 -0.000 0.000 0.228 7 D C 1.189 177.490 176.300 0.003 0.000 1.003 7 D CA 0.674 54.677 54.000 0.005 0.000 0.917 7 D CB 0.074 40.877 40.800 0.005 0.000 0.890 7 D HN 0.222 nan 8.370 nan 0.000 0.532 8 K N -0.318 120.081 120.400 -0.001 0.000 2.306 8 K HA 0.201 4.521 4.320 -0.000 0.000 0.200 8 K C 2.098 178.693 176.600 -0.009 0.000 1.083 8 K CA -0.142 56.143 56.287 -0.004 0.000 0.959 8 K CB 0.308 32.805 32.500 -0.004 0.000 0.994 8 K HN 0.057 nan 8.250 nan 0.000 0.492 9 L N 1.449 122.665 121.223 -0.011 0.000 2.187 9 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 9 L C 2.388 179.241 176.870 -0.028 0.000 1.100 9 L CA 1.160 55.988 54.840 -0.020 0.000 0.765 9 L CB -0.309 41.739 42.059 -0.018 0.000 0.904 9 L HN 0.225 nan 8.230 nan 0.000 0.437 10 E N 0.875 121.068 120.200 -0.012 0.000 2.046 10 E HA -0.260 4.090 4.350 -0.000 0.000 0.190 10 E C 2.038 178.637 176.600 -0.002 0.000 0.982 10 E CA 1.400 57.799 56.400 -0.001 0.000 0.800 10 E CB -0.026 29.685 29.700 0.019 0.000 0.756 10 E HN 0.423 nan 8.360 nan 0.000 0.449 11 E N -0.350 119.851 120.200 0.001 0.000 2.268 11 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 11 E C 1.898 178.494 176.600 -0.008 0.000 0.995 11 E CA 0.909 57.312 56.400 0.005 0.000 0.836 11 E CB -0.096 29.608 29.700 0.006 0.000 0.763 11 E HN 0.390 nan 8.360 nan 0.000 0.491 12 I N 0.531 121.086 120.570 -0.025 0.000 2.235 12 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 12 I C 2.436 178.504 176.117 -0.082 0.000 1.085 12 I CA 0.552 61.828 61.300 -0.039 0.000 1.378 12 I CB -0.152 37.823 38.000 -0.041 0.000 1.076 12 I HN 0.176 nan 8.210 nan 0.000 0.415 13 L N 0.103 121.254 121.223 -0.120 0.000 2.021 13 L HA -0.324 4.016 4.340 -0.000 0.000 0.215 13 L C 2.655 179.271 176.870 -0.424 0.000 1.074 13 L CA 1.690 56.370 54.840 -0.265 0.000 0.760 13 L CB -0.326 41.600 42.059 -0.221 0.000 0.889 13 L HN 0.246 nan 8.230 nan 0.000 0.433 14 S N -0.846 114.777 115.700 -0.129 0.000 2.402 14 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 14 S C 1.795 176.463 174.600 0.113 0.000 1.021 14 S CA 1.162 59.431 58.200 0.116 0.000 0.974 14 S CB -0.077 63.229 63.200 0.177 0.000 0.800 14 S HN 0.374 nan 8.310 nan 0.000 0.484 15 K N 0.780 121.205 120.400 0.041 0.000 2.366 15 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 15 K C 1.580 178.223 176.600 0.071 0.000 1.044 15 K CA 0.446 56.792 56.287 0.099 0.000 0.973 15 K CB -0.082 32.464 32.500 0.077 0.000 0.767 15 K HN 0.306 nan 8.250 nan 0.000 0.475 16 L N -0.248 120.949 121.223 -0.043 0.000 2.313 16 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 16 L C 1.726 178.587 176.870 -0.016 0.000 1.119 16 L CA 0.769 55.564 54.840 -0.074 0.000 0.809 16 L CB -0.328 41.637 42.059 -0.157 0.000 0.933 16 L HN 0.154 nan 8.230 nan 0.000 0.449 17 Y N -0.301 120.032 120.300 0.054 0.000 2.163 17 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 17 Y C 2.876 178.825 175.900 0.082 0.000 1.136 17 Y CA 1.698 59.831 58.100 0.056 0.000 1.147 17 Y CB -0.855 37.638 38.460 0.054 0.000 0.987 17 Y HN 0.278 nan 8.280 nan 0.000 0.509 18 H N -0.440 118.731 119.070 0.168 0.000 2.428 18 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 18 H C 1.956 177.321 175.328 0.061 0.000 1.062 18 H CA 1.692 57.796 56.048 0.093 0.000 1.350 18 H CB -0.544 29.262 29.762 0.072 0.000 1.403 18 H HN 0.288 nan 8.280 nan 0.000 0.533 19 I N 0.605 121.125 120.570 -0.083 0.000 2.208 19 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 19 I C 2.256 178.322 176.117 -0.085 0.000 1.097 19 I CA 1.689 62.900 61.300 -0.149 0.000 1.363 19 I CB -0.250 37.709 38.000 -0.068 0.000 1.051 19 I HN 0.388 nan 8.210 nan 0.000 0.413 20 E N 0.569 120.765 120.200 -0.006 0.000 2.160 20 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 20 E C 1.860 178.458 176.600 -0.003 0.000 0.991 20 E CA 1.202 57.609 56.400 0.013 0.000 0.810 20 E CB 0.002 29.740 29.700 0.063 0.000 0.742 20 E HN 0.465 nan 8.360 nan 0.000 0.466 21 N N 0.528 119.223 118.700 -0.008 0.000 2.148 21 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 21 N C 1.510 176.994 175.510 -0.044 0.000 1.031 21 N CA 0.863 53.908 53.050 -0.008 0.000 0.848 21 N CB -0.251 38.255 38.487 0.032 0.000 1.005 21 N HN 0.204 nan 8.380 nan 0.000 0.427 22 E N 0.817 120.947 120.200 -0.118 0.000 2.086 22 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 22 E C 1.868 178.431 176.600 -0.062 0.000 1.012 22 E CA 1.014 57.347 56.400 -0.112 0.000 0.812 22 E CB -0.238 29.347 29.700 -0.191 0.000 0.743 22 E HN 0.311 nan 8.360 nan 0.000 0.453 23 L N -0.147 121.041 121.223 -0.058 0.000 2.291 23 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 23 L C 2.340 179.198 176.870 -0.020 0.000 1.120 23 L CA 0.622 55.441 54.840 -0.035 0.000 0.799 23 L CB -0.228 41.812 42.059 -0.031 0.000 0.925 23 L HN 0.112 nan 8.230 nan 0.000 0.446 24 A N -0.334 122.476 122.820 -0.016 0.000 2.081 24 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 24 A C 2.392 179.972 177.584 -0.006 0.000 1.158 24 A CA 0.398 52.431 52.037 -0.007 0.000 0.724 24 A CB -0.136 18.864 19.000 -0.000 0.000 0.826 24 A HN 0.241 nan 8.150 nan 0.000 0.463 25 R N -0.417 120.078 120.500 -0.009 0.000 2.062 25 R HA 0.093 4.433 4.340 -0.000 0.000 0.226 25 R C 1.811 178.107 176.300 -0.007 0.000 1.125 25 R CA 1.356 57.453 56.100 -0.006 0.000 0.966 25 R CB -0.410 29.886 30.300 -0.006 0.000 0.861 25 R HN 0.526 nan 8.270 nan 0.000 0.433 26 I N 1.088 121.651 120.570 -0.012 0.000 2.361 26 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 26 I C 2.614 178.726 176.117 -0.008 0.000 1.133 26 I CA 1.201 62.495 61.300 -0.011 0.000 1.413 26 I CB -0.205 37.786 38.000 -0.016 0.000 1.073 26 I HN 0.121 nan 8.210 nan 0.000 0.424 27 K N 1.419 121.814 120.400 -0.008 0.000 2.025 27 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 27 K C 2.123 178.721 176.600 -0.004 0.000 1.049 27 K CA 1.517 57.800 56.287 -0.006 0.000 0.933 27 K CB 0.065 32.561 32.500 -0.005 0.000 0.714 27 K HN 0.186 nan 8.250 nan 0.000 0.438 28 K N 0.535 120.934 120.400 -0.003 0.000 2.103 28 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 28 K C 1.944 178.543 176.600 -0.001 0.000 1.052 28 K CA 0.779 57.065 56.287 -0.002 0.000 0.945 28 K CB -0.028 32.471 32.500 -0.001 0.000 0.722 28 K HN 0.101 nan 8.250 nan 0.000 0.443 29 L N 0.754 121.976 121.223 -0.002 0.000 2.447 29 L HA -0.141 4.199 4.340 -0.000 0.000 0.225 29 L C 0.535 177.404 176.870 -0.001 0.000 1.148 29 L CA 0.885 55.724 54.840 -0.001 0.000 0.808 29 L CB -0.131 41.927 42.059 -0.001 0.000 0.928 29 L HN 0.151 nan 8.230 nan 0.000 0.448 30 L N -0.666 120.556 121.223 -0.002 0.000 2.783 30 L HA 0.608 4.948 4.340 -0.000 0.000 0.265 30 L C 0.182 177.051 176.870 -0.001 0.000 1.398 30 L CA -0.390 54.449 54.840 -0.002 0.000 0.802 30 L CB 0.692 42.750 42.059 -0.002 0.000 1.126 30 L HN 0.036 nan 8.230 nan 0.000 0.529 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 45.099 45.100 -0.001 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925