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 2g9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GILDTLKQFA KGVGKDLVKG AAQGVLSTVS cKLAKTc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 I N 0.628 121.213 120.570 0.026 0.000 2.264 2 I HA -0.311 3.889 4.170 0.049 0.000 0.248 2 I C 1.035 177.174 176.117 0.037 0.000 1.111 2 I CA 2.345 63.667 61.300 0.036 0.000 1.382 2 I CB 0.245 38.263 38.000 0.030 0.000 1.060 2 I HN 0.308 8.530 8.210 0.021 0.000 0.418 3 L N -3.862 117.376 121.223 0.025 0.000 2.376 3 L HA -0.211 4.145 4.340 0.027 0.000 0.219 3 L C 1.552 178.434 176.870 0.018 0.000 1.133 3 L CA 2.098 56.951 54.840 0.022 0.000 0.816 3 L CB -0.927 41.141 42.059 0.014 0.000 0.933 3 L HN -0.311 7.916 8.230 0.020 0.016 0.449 4 D N -1.312 119.096 120.400 0.013 0.000 2.301 4 D HA -0.035 4.601 4.640 -0.007 0.000 0.206 4 D C 1.608 177.906 176.300 -0.004 0.000 0.979 4 D CA 2.719 56.718 54.000 -0.003 0.000 0.874 4 D CB 1.040 41.833 40.800 -0.012 0.000 0.968 4 D HN -0.274 7.917 8.370 0.016 0.188 0.510 5 T N 3.636 118.210 114.554 0.033 0.000 2.668 5 T HA -0.253 4.102 4.350 0.008 0.000 0.262 5 T C 2.209 177.010 174.700 0.168 0.000 1.045 5 T CA 4.713 66.861 62.100 0.080 0.000 1.152 5 T CB -0.217 68.731 68.868 0.133 0.000 0.864 5 T HN -0.373 7.739 8.240 0.038 0.151 0.419 6 L N -0.863 120.458 121.223 0.164 0.000 2.079 6 L HA -0.379 4.134 4.340 0.289 0.000 0.210 6 L C 1.945 178.895 176.870 0.133 0.000 1.081 6 L CA 3.205 58.155 54.840 0.182 0.000 0.752 6 L CB -0.603 41.517 42.059 0.101 0.000 0.896 6 L HN -0.400 7.897 8.230 0.113 0.000 0.433 7 K N -1.675 118.761 120.400 0.061 0.000 2.057 7 K HA -0.370 3.970 4.320 0.033 0.000 0.207 7 K C 2.278 178.871 176.600 -0.012 0.000 1.049 7 K CA 3.190 59.491 56.287 0.023 0.000 0.931 7 K CB -0.986 31.516 32.500 0.003 0.000 0.714 7 K HN -0.395 7.872 8.250 0.051 0.013 0.440 8 Q N -0.151 119.600 119.800 -0.082 0.000 2.002 8 Q HA -0.274 3.967 4.340 -0.165 0.000 0.204 8 Q C 1.887 177.749 176.000 -0.230 0.000 0.988 8 Q CA 2.984 58.651 55.803 -0.226 0.000 0.843 8 Q CB -0.402 28.085 28.738 -0.419 0.000 0.908 8 Q HN -0.320 7.824 8.270 -0.066 0.086 0.420 9 F N -3.182 116.768 119.950 -0.000 0.000 2.186 9 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 9 F C 1.797 177.597 175.800 -0.000 0.000 1.090 9 F CA 2.801 60.801 58.000 -0.000 0.000 1.307 9 F CB -0.441 38.559 39.000 -0.000 0.000 1.019 9 F HN -0.711 7.502 8.300 -0.144 0.000 0.489 10 A N -0.869 122.050 122.820 0.166 0.000 1.902 10 A HA -0.286 4.091 4.320 0.096 0.000 0.217 10 A C 1.795 179.410 177.584 0.052 0.000 1.181 10 A CA 2.541 54.634 52.037 0.093 0.000 0.623 10 A CB -0.642 18.399 19.000 0.068 0.000 0.818 10 A HN 0.341 8.490 8.150 0.172 0.104 0.443 11 K N -1.755 118.659 120.400 0.024 0.000 3.277 11 K HA -0.119 4.206 4.320 0.009 0.000 0.280 11 K C -0.669 175.930 176.600 -0.002 0.000 1.182 11 K CA 0.020 56.308 56.287 0.002 0.000 1.219 11 K CB -1.426 31.063 32.500 -0.018 0.000 1.373 11 K HN 0.226 8.297 8.250 0.015 0.188 0.392 12 G N -3.634 105.183 108.800 0.029 0.000 3.732 12 G HA2 0.069 4.041 3.960 0.020 0.000 0.165 12 G HA3 0.069 4.053 3.960 0.039 0.000 0.165 12 G C -0.600 174.337 174.900 0.062 0.000 1.337 12 G CA 0.742 45.865 45.100 0.038 0.000 0.830 12 G HN -0.153 8.044 8.290 0.047 0.121 0.771 13 V N 2.410 122.373 119.914 0.082 0.000 3.099 13 V HA 0.033 4.184 4.120 0.051 0.000 0.387 13 V C -0.320 175.800 176.094 0.042 0.000 1.358 13 V CA 0.628 62.964 62.300 0.061 0.000 1.528 13 V CB -1.651 30.213 31.823 0.068 0.000 1.342 13 V HN 0.600 8.736 8.190 0.101 0.115 0.513 14 G N 0.010 108.830 108.800 0.033 0.000 2.293 14 G HA2 -0.035 3.937 3.960 0.020 0.000 0.180 14 G HA3 -0.035 4.015 3.960 0.021 -0.078 0.180 14 G C 0.343 175.253 174.900 0.016 0.000 1.517 14 G CA 0.495 45.608 45.100 0.022 0.000 0.645 14 G HN -0.037 8.127 8.290 0.034 0.147 1.119 15 K N 2.369 122.778 120.400 0.016 0.000 2.103 15 K HA -0.141 4.183 4.320 0.007 0.000 0.204 15 K C 1.081 177.689 176.600 0.013 0.000 1.052 15 K CA 1.594 57.887 56.287 0.011 0.000 0.945 15 K CB -0.118 32.386 32.500 0.008 0.000 0.722 15 K HN -0.286 7.859 8.250 0.021 0.117 0.443 16 D N -0.517 119.894 120.400 0.019 0.000 2.263 16 D HA -0.237 4.413 4.640 0.016 0.000 0.208 16 D C 1.911 178.220 176.300 0.015 0.000 0.971 16 D CA 3.015 57.026 54.000 0.019 0.000 0.867 16 D CB -0.394 40.421 40.800 0.025 0.000 0.929 16 D HN -0.384 8.001 8.370 0.025 0.000 0.492 17 L N -1.821 119.411 121.223 0.015 0.000 2.168 17 L HA 0.006 4.353 4.340 0.011 0.000 0.203 17 L C 1.847 178.723 176.870 0.009 0.000 1.078 17 L CA 2.879 57.726 54.840 0.012 0.000 0.780 17 L CB -0.308 41.759 42.059 0.013 0.000 0.939 17 L HN -0.578 7.484 8.230 0.016 0.178 0.451 18 V N 0.742 120.661 119.914 0.009 0.000 2.490 18 V HA -0.466 3.657 4.120 0.006 0.000 0.250 18 V C 2.282 178.379 176.094 0.006 0.000 1.061 18 V CA 4.622 66.926 62.300 0.006 0.000 1.064 18 V CB -0.814 31.012 31.823 0.005 0.000 0.670 18 V HN 0.206 8.213 8.190 0.010 0.189 0.461 19 K N -0.617 119.787 120.400 0.007 0.000 2.103 19 K HA -0.271 4.052 4.320 0.005 0.000 0.204 19 K C 1.424 178.028 176.600 0.006 0.000 1.052 19 K CA 2.975 59.266 56.287 0.007 0.000 0.945 19 K CB -0.299 32.206 32.500 0.008 0.000 0.722 19 K HN 0.466 8.565 8.250 0.009 0.156 0.443 20 G N -3.011 105.793 108.800 0.007 0.000 2.394 20 G HA2 -0.136 3.828 3.960 0.006 0.000 0.215 20 G HA3 -0.136 3.829 3.960 0.007 0.000 0.215 20 G C 1.540 176.443 174.900 0.005 0.000 1.165 20 G CA 1.237 46.341 45.100 0.006 0.000 0.784 20 G HN -0.657 7.427 8.290 0.008 0.211 0.535 21 A N 1.791 124.614 122.820 0.005 0.000 1.933 21 A HA -0.270 4.052 4.320 0.004 0.000 0.218 21 A C -0.014 177.573 177.584 0.004 0.000 1.175 21 A CA 2.255 54.294 52.037 0.004 0.000 0.628 21 A CB -0.119 18.884 19.000 0.004 0.000 0.814 21 A HN 0.548 8.577 8.150 0.006 0.125 0.444 22 A N -4.970 117.852 122.820 0.004 0.000 2.734 22 A HA 0.108 4.430 4.320 0.003 0.000 0.279 22 A C 0.039 177.625 177.584 0.003 0.000 1.386 22 A CA -0.162 51.877 52.037 0.003 0.000 0.987 22 A CB -1.120 17.882 19.000 0.003 0.000 1.041 22 A HN -0.367 7.567 8.150 0.004 0.218 0.569 23 Q N -0.720 119.082 119.800 0.003 0.000 2.159 23 Q HA -0.108 4.234 4.340 0.004 0.000 0.194 23 Q C 1.173 177.175 176.000 0.003 0.000 0.968 23 Q CA 1.798 57.603 55.803 0.003 0.000 0.837 23 Q CB 0.504 29.244 28.738 0.004 0.000 0.920 23 Q HN -0.749 7.422 8.270 0.003 0.102 0.485 24 G N -0.544 108.258 108.800 0.002 0.000 2.572 24 G HA2 -0.117 3.845 3.960 0.002 0.000 0.214 24 G HA3 -0.117 3.926 3.960 0.002 -0.082 0.214 24 G C 0.720 175.621 174.900 0.002 0.000 1.246 24 G CA 0.642 45.743 45.100 0.002 0.000 0.835 24 G HN 0.128 8.420 8.290 0.003 0.000 0.551 25 V N 1.415 121.330 119.914 0.002 0.000 2.374 25 V HA -0.135 3.987 4.120 0.002 0.000 0.241 25 V C 2.072 178.167 176.094 0.002 0.000 1.034 25 V CA 1.607 63.908 62.300 0.002 0.000 1.037 25 V CB 0.287 32.111 31.823 0.002 0.000 0.682 25 V HN -0.255 7.936 8.190 0.002 0.000 0.463 26 L N -0.827 120.396 121.223 0.001 0.000 2.127 26 L HA -0.260 4.081 4.340 0.001 0.000 0.211 26 L C 2.203 179.074 176.870 0.001 0.000 1.089 26 L CA 2.718 57.559 54.840 0.001 0.000 0.757 26 L CB -1.177 40.883 42.059 0.001 0.000 0.899 26 L HN 0.008 8.239 8.230 0.001 0.000 0.434 27 S N -2.661 113.040 115.700 0.001 0.000 2.368 27 S HA -0.258 4.212 4.470 0.001 0.000 0.224 27 S C 1.790 176.391 174.600 0.002 0.000 1.029 27 S CA 2.809 61.010 58.200 0.001 0.000 0.988 27 S CB -0.670 62.530 63.200 0.001 0.000 0.838 27 S HN 0.014 8.306 8.310 0.001 0.020 0.462 28 T N 5.329 119.884 114.554 0.002 0.000 2.770 28 T HA -0.198 4.154 4.350 0.002 0.000 0.258 28 T C 1.956 176.657 174.700 0.002 0.000 1.039 28 T CA 3.787 65.888 62.100 0.002 0.000 1.143 28 T CB 0.034 68.904 68.868 0.002 0.000 0.866 28 T HN -0.654 7.497 8.240 0.002 0.090 0.428 29 V N 0.824 120.739 119.914 0.002 0.000 2.295 29 V HA -0.337 3.784 4.120 0.002 0.000 0.246 29 V C 1.976 178.071 176.094 0.002 0.000 1.049 29 V CA 3.775 66.076 62.300 0.002 0.000 1.024 29 V CB -0.718 31.106 31.823 0.002 0.000 0.648 29 V HN 0.519 8.601 8.190 0.002 0.109 0.447 30 S N 0.213 115.913 115.700 0.001 0.000 2.355 30 S HA -0.238 4.233 4.470 0.001 0.000 0.222 30 S C 0.859 175.460 174.600 0.001 0.000 1.031 30 S CA 2.813 61.014 58.200 0.001 0.000 0.993 30 S CB 0.168 63.369 63.200 0.001 0.000 0.859 30 S HN 0.040 8.232 8.310 0.001 0.119 0.453 31 c N -0.906 117.694 118.600 0.001 0.000 2.422 31 c HA -0.176 4.395 4.570 0.001 0.000 0.286 31 c C 1.670 175.761 174.090 0.001 0.000 1.412 31 c CA 0.311 56.641 56.329 0.001 0.000 1.786 31 c CB -1.025 41.486 42.510 0.001 0.000 1.835 31 c HN -0.460 7.656 8.230 0.001 0.115 0.533 32 K N 0.576 120.977 120.400 0.002 0.000 3.006 32 K HA -0.075 4.246 4.320 0.002 0.000 0.265 32 K C -0.261 176.340 176.600 0.001 0.000 1.279 32 K CA -0.311 55.977 56.287 0.002 0.000 1.229 32 K CB -1.700 30.801 32.500 0.002 0.000 1.555 32 K HN -0.596 7.442 8.250 0.002 0.213 0.300 33 L N 0.506 121.730 121.223 0.001 0.000 1.988 33 L HA -0.193 4.148 4.340 0.001 0.000 0.207 33 L C 1.171 178.041 176.870 0.001 0.000 1.071 33 L CA 2.428 57.269 54.840 0.001 0.000 0.744 33 L CB 0.330 42.390 42.059 0.001 0.000 0.893 33 L HN 0.177 8.310 8.230 0.001 0.098 0.433 34 A N -4.909 117.912 122.820 0.001 0.000 2.806 34 A HA 0.077 4.398 4.320 0.001 0.000 0.266 34 A C -1.651 175.934 177.584 0.001 0.000 0.926 34 A CA -0.554 51.484 52.037 0.001 0.000 1.068 34 A CB 0.188 19.188 19.000 0.001 0.000 1.189 34 A HN -0.091 8.060 8.150 0.001 0.000 0.481 35 K N -1.792 118.609 120.400 0.001 0.000 3.689 35 K HA -0.303 4.018 4.320 0.002 0.000 0.276 35 K C 0.274 176.875 176.600 0.002 0.000 0.932 35 K CA 0.597 56.885 56.287 0.002 0.000 0.758 35 K CB -2.288 30.213 32.500 0.002 0.000 1.500 35 K HN -0.062 8.087 8.250 0.001 0.102 0.448 36 T N -4.864 109.691 114.554 0.001 0.000 3.219 36 T HA -0.005 4.346 4.350 0.001 0.000 0.249 36 T C -0.510 174.191 174.700 0.001 0.000 1.099 36 T CA 0.240 62.341 62.100 0.001 0.000 0.988 36 T CB 0.577 69.445 68.868 0.001 0.000 0.999 36 T HN 0.108 8.349 8.240 0.001 0.000 0.550 37 c N 0.000 118.601 118.600 0.002 0.000 2.653 37 c HA 0.000 4.571 4.570 0.002 0.000 0.325 37 c CA 0.000 56.330 56.329 0.002 0.000 1.963 37 c CB 0.000 42.511 42.510 0.002 0.000 2.134 37 c HN 0.000 8.142 8.230 0.002 0.089 0.568