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 2l16_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFSNIGIPGL ILIFVIALII FGPSKLPEIG RAAGRTLLEF KSATKSLVSG DATA SEQUENCE DE 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 M HA 0.000 4.260 4.480 -0.366 0.000 0.227 1 M C 0.000 176.086 176.300 -0.357 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 F N -0.630 119.323 119.950 0.007 0.000 2.797 2 F HA 0.142 4.674 4.527 0.009 0.000 0.302 2 F C 0.569 176.374 175.800 0.008 0.000 1.130 2 F CA 1.033 59.038 58.000 0.008 0.000 1.387 2 F CB 0.249 39.255 39.000 0.010 0.000 1.107 2 F HN -0.121 8.315 8.300 0.227 0.000 0.577 3 S N -1.000 114.780 115.700 0.134 0.000 2.497 3 S HA 0.077 4.602 4.470 0.093 0.000 0.218 3 S C 0.334 174.956 174.600 0.036 0.000 1.023 3 S CA 1.234 59.484 58.200 0.083 0.000 0.913 3 S CB 0.611 63.855 63.200 0.073 0.000 0.800 3 S HN -0.205 8.096 8.310 0.102 0.070 0.505 4 N N 0.080 118.783 118.700 0.006 0.000 2.494 4 N HA -0.091 4.647 4.740 -0.004 0.000 0.182 4 N C 1.632 177.134 175.510 -0.013 0.000 1.076 4 N CA 1.653 54.696 53.050 -0.012 0.000 0.908 4 N CB -0.039 38.427 38.487 -0.034 0.000 0.967 4 N HN -0.074 8.303 8.380 -0.006 0.000 0.449 5 I N -6.374 114.192 120.570 -0.007 0.000 2.226 5 I HA -0.159 4.002 4.170 -0.016 0.000 0.245 5 I C 0.864 176.986 176.117 0.009 0.000 1.100 5 I CA 1.405 62.704 61.300 -0.001 0.000 1.374 5 I CB 0.043 38.054 38.000 0.020 0.000 1.057 5 I HN -0.603 7.557 8.210 0.001 0.051 0.413 6 G N 0.209 109.020 108.800 0.018 0.000 2.550 6 G HA2 -0.372 3.597 3.960 0.015 0.000 0.277 6 G HA3 -0.372 3.591 3.960 0.004 0.000 0.277 6 G C 0.975 175.881 174.900 0.010 0.000 1.190 6 G CA 0.752 45.859 45.100 0.012 0.000 0.971 6 G HN -0.748 7.559 8.290 0.028 0.000 0.559 7 I N 2.677 123.245 120.570 -0.003 0.000 2.202 7 I HA -0.138 4.023 4.170 -0.015 0.000 0.242 7 I C 0.025 176.140 176.117 -0.004 0.000 1.091 7 I CA 3.255 64.547 61.300 -0.013 0.000 1.368 7 I CB -2.418 35.563 38.000 -0.030 0.000 1.058 7 I HN 0.430 8.636 8.210 -0.007 0.000 0.410 8 P HA -0.229 4.193 4.420 0.004 0.000 0.219 8 P C 1.366 178.680 177.300 0.023 0.000 1.153 8 P CA 3.132 66.236 63.100 0.007 0.000 0.865 8 P CB -0.747 30.954 31.700 0.003 0.000 0.788 9 G N -5.038 103.781 108.800 0.031 0.000 2.448 9 G HA2 -0.147 3.846 3.960 0.054 0.000 0.218 9 G HA3 -0.147 3.851 3.960 0.062 0.000 0.218 9 G C 0.984 175.925 174.900 0.069 0.000 1.135 9 G CA 1.124 46.256 45.100 0.054 0.000 0.784 9 G HN -0.587 7.697 8.290 0.024 0.020 0.543 10 L N 2.043 123.297 121.223 0.053 0.000 2.083 10 L HA -0.296 4.097 4.340 0.090 0.000 0.209 10 L C 1.436 178.368 176.870 0.102 0.000 1.083 10 L CA 2.787 57.666 54.840 0.064 0.000 0.752 10 L CB 0.090 42.153 42.059 0.007 0.000 0.899 10 L HN 0.074 8.169 8.230 0.033 0.155 0.433 11 I N -0.900 119.711 120.570 0.069 0.000 2.208 11 I HA -0.457 3.797 4.170 0.140 0.000 0.245 11 I C 1.713 177.923 176.117 0.156 0.000 1.097 11 I CA 3.411 64.777 61.300 0.110 0.000 1.363 11 I CB -0.951 37.084 38.000 0.057 0.000 1.051 11 I HN -0.494 7.738 8.210 0.036 0.000 0.413 12 L N -0.529 120.760 121.223 0.109 0.000 2.042 12 L HA -0.361 4.032 4.340 0.088 0.000 0.210 12 L C 1.918 178.856 176.870 0.114 0.000 1.076 12 L CA 3.615 58.513 54.840 0.098 0.000 0.749 12 L CB -0.243 41.862 42.059 0.077 0.000 0.893 12 L HN -0.825 7.457 8.230 0.087 0.000 0.432 13 I N -1.427 119.223 120.570 0.133 0.000 2.252 13 I HA -0.567 3.661 4.170 0.098 0.000 0.245 13 I C 1.870 178.091 176.117 0.173 0.000 1.102 13 I CA 4.061 65.442 61.300 0.135 0.000 1.385 13 I CB -0.066 38.016 38.000 0.137 0.000 1.064 13 I HN -0.764 7.525 8.210 0.130 0.000 0.414 14 F N 0.733 120.711 119.950 0.047 0.000 2.126 14 F HA -0.422 4.142 4.527 0.062 0.000 0.299 14 F C 1.637 177.475 175.800 0.064 0.000 1.096 14 F CA 4.027 62.059 58.000 0.054 0.000 1.255 14 F CB -0.062 38.962 39.000 0.040 0.000 0.997 14 F HN 0.260 8.579 8.300 0.344 0.188 0.479 15 V N -0.566 119.433 119.914 0.141 0.000 2.332 15 V HA -0.538 3.606 4.120 0.041 0.000 0.248 15 V C 1.706 177.793 176.094 -0.011 0.000 1.055 15 V CA 4.990 67.321 62.300 0.052 0.000 1.038 15 V CB -0.545 31.323 31.823 0.075 0.000 0.651 15 V HN 0.199 8.514 8.190 0.217 0.006 0.450 16 I N -2.432 118.142 120.570 0.007 0.000 2.315 16 I HA -0.463 3.695 4.170 -0.020 0.000 0.251 16 I C 1.776 177.863 176.117 -0.050 0.000 1.125 16 I CA 2.049 63.340 61.300 -0.015 0.000 1.392 16 I CB -2.052 35.953 38.000 0.008 0.000 1.065 16 I HN -0.668 7.474 8.210 0.043 0.094 0.424 17 A N -0.750 122.035 122.820 -0.058 0.000 1.930 17 A HA -0.161 4.189 4.320 0.051 0.000 0.215 17 A C 2.203 179.795 177.584 0.013 0.000 1.176 17 A CA 2.861 54.907 52.037 0.016 0.000 0.632 17 A CB -0.579 18.384 19.000 -0.062 0.000 0.819 17 A HN -0.426 7.537 8.150 -0.078 0.141 0.445 18 L N -0.997 120.163 121.223 -0.106 0.000 2.056 18 L HA -0.400 3.996 4.340 -0.022 -0.070 0.207 18 L C 2.245 179.090 176.870 -0.040 0.000 1.078 18 L CA 2.921 57.725 54.840 -0.059 0.000 0.749 18 L CB -0.271 41.755 42.059 -0.056 0.000 0.901 18 L HN -0.394 7.625 8.230 -0.161 0.114 0.433 19 I N -1.900 118.632 120.570 -0.063 0.000 2.226 19 I HA -0.473 3.669 4.170 -0.047 0.000 0.245 19 I C 1.175 177.216 176.117 -0.127 0.000 1.100 19 I CA 3.613 64.870 61.300 -0.072 0.000 1.374 19 I CB 0.342 38.304 38.000 -0.063 0.000 1.057 19 I HN -0.093 8.080 8.210 -0.061 0.000 0.413 20 I N -1.243 119.189 120.570 -0.229 0.000 2.480 20 I HA -0.296 3.699 4.170 -0.293 0.000 0.251 20 I C 0.543 176.362 176.117 -0.496 0.000 1.124 20 I CA 2.256 63.308 61.300 -0.412 0.000 1.444 20 I CB 0.683 38.312 38.000 -0.619 0.000 1.098 20 I HN -0.646 7.430 8.210 -0.214 0.005 0.428 21 F N -3.273 116.629 119.950 -0.080 0.000 2.293 21 F HA 0.091 4.584 4.527 -0.057 0.000 0.272 21 F C -0.998 174.763 175.800 -0.064 0.000 1.053 21 F CA 1.370 59.324 58.000 -0.076 0.000 1.152 21 F CB 1.894 40.828 39.000 -0.109 0.000 1.119 21 F HN 0.027 8.082 8.300 -0.203 0.123 0.564 22 G N -6.508 102.372 108.800 0.133 0.000 2.627 22 G HA2 -0.159 3.915 3.960 0.032 0.000 0.680 22 G HA3 -0.159 3.835 3.960 0.057 0.000 0.680 22 G C -2.010 172.921 174.900 0.051 0.000 1.341 22 G CA -0.844 44.291 45.100 0.060 0.000 0.835 22 G HN -0.877 7.459 8.290 0.144 0.041 0.643 23 P HA -0.057 4.406 4.420 0.072 0.000 0.226 23 P C -0.473 176.859 177.300 0.054 0.000 1.153 23 P CA 1.460 64.597 63.100 0.060 0.000 0.777 23 P CB 0.229 31.971 31.700 0.069 0.000 0.794 24 S N -3.776 111.950 115.700 0.044 0.000 2.575 24 S HA -0.037 4.454 4.470 0.036 0.000 0.215 24 S C 0.264 174.885 174.600 0.035 0.000 0.966 24 S CA 0.608 58.830 58.200 0.037 0.000 0.911 24 S CB -0.307 62.911 63.200 0.031 0.000 0.780 24 S HN -0.132 8.150 8.310 0.042 0.054 0.514 25 K N 0.445 120.870 120.400 0.040 0.000 2.287 25 K HA 0.171 4.511 4.320 0.033 0.000 0.199 25 K C 1.369 177.974 176.600 0.009 0.000 1.061 25 K CA 0.842 57.151 56.287 0.036 0.000 0.976 25 K CB 0.695 33.239 32.500 0.073 0.000 0.898 25 K HN -0.559 7.530 8.250 0.046 0.189 0.492 26 L N -0.837 120.389 121.223 0.005 0.000 2.056 26 L HA -0.056 4.254 4.340 -0.051 0.000 0.207 26 L C -0.899 175.980 176.870 0.014 0.000 1.078 26 L CA 5.056 59.891 54.840 -0.008 0.000 0.749 26 L CB -2.934 39.140 42.059 0.025 0.000 0.901 26 L HN -0.727 7.515 8.230 0.021 0.000 0.433 27 P HA -0.185 4.251 4.420 0.027 0.000 0.219 27 P C 1.381 178.692 177.300 0.018 0.000 1.150 27 P CA 2.873 65.990 63.100 0.027 0.000 0.814 27 P CB -0.484 31.235 31.700 0.032 0.000 0.787 28 E N -1.001 119.209 120.200 0.017 0.000 2.077 28 E HA -0.264 4.095 4.350 0.015 0.000 0.193 28 E C 2.194 178.799 176.600 0.009 0.000 0.989 28 E CA 2.965 59.374 56.400 0.014 0.000 0.800 28 E CB -0.324 29.386 29.700 0.016 0.000 0.746 28 E HN -0.117 8.235 8.360 0.019 0.020 0.452 29 I N -0.787 119.785 120.570 0.003 0.000 2.226 29 I HA -0.450 3.721 4.170 0.001 0.000 0.245 29 I C 1.925 178.044 176.117 0.003 0.000 1.100 29 I CA 3.562 64.860 61.300 -0.003 0.000 1.374 29 I CB -0.242 37.744 38.000 -0.023 0.000 1.057 29 I HN -0.546 7.664 8.210 0.000 0.000 0.413 30 G N -1.097 107.706 108.800 0.005 0.000 2.418 30 G HA2 -0.356 3.608 3.960 0.008 0.000 0.217 30 G HA3 -0.356 3.610 3.960 0.010 0.000 0.217 30 G C 1.206 176.114 174.900 0.013 0.000 1.158 30 G CA 1.970 47.075 45.100 0.009 0.000 0.771 30 G HN -0.389 7.903 8.290 0.004 0.000 0.545 31 R N 1.812 122.319 120.500 0.013 0.000 2.073 31 R HA -0.371 3.978 4.340 0.015 0.000 0.234 31 R C 2.197 178.506 176.300 0.015 0.000 1.134 31 R CA 3.138 59.246 56.100 0.014 0.000 0.952 31 R CB -0.178 30.130 30.300 0.013 0.000 0.850 31 R HN -0.320 7.958 8.270 0.013 0.000 0.433 32 A N -1.375 121.454 122.820 0.014 0.000 1.877 32 A HA -0.187 4.141 4.320 0.013 0.000 0.216 32 A C 2.029 179.625 177.584 0.021 0.000 1.186 32 A CA 2.814 54.860 52.037 0.015 0.000 0.620 32 A CB -0.782 18.225 19.000 0.013 0.000 0.822 32 A HN -0.049 8.109 8.150 0.013 0.000 0.443 33 A N -2.783 120.051 122.820 0.023 0.000 2.015 33 A HA -0.231 4.114 4.320 0.043 0.000 0.219 33 A C 2.017 179.627 177.584 0.043 0.000 1.163 33 A CA 2.634 54.693 52.037 0.036 0.000 0.646 33 A CB -0.666 18.352 19.000 0.030 0.000 0.806 33 A HN 0.587 8.636 8.150 0.018 0.111 0.448 34 G N -1.296 107.522 108.800 0.031 0.000 2.440 34 G HA2 -0.379 3.601 3.960 0.034 0.000 0.218 34 G HA3 -0.379 3.648 3.960 0.024 -0.053 0.218 34 G C 1.500 176.421 174.900 0.036 0.000 1.154 34 G CA 2.161 47.280 45.100 0.031 0.000 0.767 34 G HN 0.388 8.458 8.290 0.024 0.234 0.552 35 R N 0.597 121.114 120.500 0.029 0.000 2.075 35 R HA -0.195 4.159 4.340 0.023 0.000 0.232 35 R C 2.590 178.908 176.300 0.030 0.000 1.126 35 R CA 1.871 57.986 56.100 0.024 0.000 0.963 35 R CB -1.193 29.115 30.300 0.013 0.000 0.858 35 R HN -0.596 7.684 8.270 0.025 0.005 0.435 36 T N 3.300 117.878 114.554 0.039 0.000 2.746 36 T HA -0.294 4.057 4.350 0.001 0.000 0.267 36 T C 2.271 177.044 174.700 0.122 0.000 1.039 36 T CA 4.536 66.664 62.100 0.046 0.000 1.142 36 T CB -0.095 68.809 68.868 0.058 0.000 0.866 36 T HN -0.754 7.438 8.240 0.038 0.071 0.444 37 L N 0.022 121.338 121.223 0.155 0.000 2.093 37 L HA -0.286 4.293 4.340 0.399 0.000 0.208 37 L C 1.382 178.359 176.870 0.178 0.000 1.085 37 L CA 3.100 58.071 54.840 0.219 0.000 0.755 37 L CB -0.405 41.724 42.059 0.116 0.000 0.904 37 L HN 0.479 8.662 8.230 0.108 0.112 0.435 38 L N -1.117 120.165 121.223 0.100 0.000 2.042 38 L HA -0.406 3.974 4.340 0.067 0.000 0.210 38 L C 1.339 178.252 176.870 0.072 0.000 1.076 38 L CA 3.382 58.264 54.840 0.070 0.000 0.749 38 L CB -0.169 41.915 42.059 0.041 0.000 0.893 38 L HN -0.239 7.948 8.230 0.081 0.091 0.432 39 E N -2.739 117.492 120.200 0.052 0.000 2.274 39 E HA -0.289 4.069 4.350 0.013 0.000 0.194 39 E C 1.990 178.609 176.600 0.032 0.000 0.996 39 E CA 2.356 58.762 56.400 0.010 0.000 0.840 39 E CB -0.820 28.851 29.700 -0.048 0.000 0.772 39 E HN -0.488 7.895 8.360 0.047 0.006 0.491 40 F N 1.906 121.856 119.950 -0.001 0.000 2.102 40 F HA -0.360 4.166 4.527 -0.001 0.000 0.298 40 F C 1.467 177.267 175.800 -0.001 0.000 1.105 40 F CA 2.591 60.591 58.000 -0.001 0.000 1.239 40 F CB 0.075 39.074 39.000 -0.002 0.000 0.991 40 F HN -0.884 7.380 8.300 0.224 0.171 0.474 41 K N -1.376 119.170 120.400 0.242 0.000 2.147 41 K HA -0.393 4.001 4.320 0.124 0.000 0.205 41 K C 2.441 179.098 176.600 0.095 0.000 1.049 41 K CA 3.431 59.796 56.287 0.130 0.000 0.936 41 K CB -0.904 31.642 32.500 0.077 0.000 0.722 41 K HN -0.498 7.889 8.250 0.228 0.000 0.446 42 S N 0.916 116.664 115.700 0.079 0.000 2.383 42 S HA -0.287 4.206 4.470 0.038 0.000 0.227 42 S C 2.003 176.629 174.600 0.042 0.000 1.026 42 S CA 3.294 61.522 58.200 0.045 0.000 0.981 42 S CB -0.662 62.553 63.200 0.027 0.000 0.818 42 S HN -0.640 7.707 8.310 0.089 0.016 0.472 43 A N 1.031 123.882 122.820 0.051 0.000 1.930 43 A HA -0.225 4.104 4.320 0.015 0.000 0.217 43 A C 1.861 179.486 177.584 0.069 0.000 1.175 43 A CA 2.796 54.856 52.037 0.039 0.000 0.627 43 A CB -0.652 18.349 19.000 0.002 0.000 0.815 43 A HN -0.372 7.729 8.150 0.066 0.088 0.443 44 T N 0.780 115.401 114.554 0.112 0.000 2.746 44 T HA -0.463 3.944 4.350 0.095 0.000 0.267 44 T C 1.724 176.457 174.700 0.054 0.000 1.039 44 T CA 4.878 67.034 62.100 0.094 0.000 1.142 44 T CB -0.176 68.752 68.868 0.100 0.000 0.866 44 T HN -0.220 8.028 8.240 0.148 0.081 0.444 45 K N 0.353 120.781 120.400 0.046 0.000 2.160 45 K HA -0.334 4.002 4.320 0.026 0.000 0.206 45 K C 2.061 178.676 176.600 0.024 0.000 1.047 45 K CA 3.268 59.573 56.287 0.030 0.000 0.930 45 K CB -0.308 32.207 32.500 0.026 0.000 0.720 45 K HN 0.030 8.313 8.250 0.056 0.000 0.450 46 S N -0.939 114.777 115.700 0.026 0.000 2.414 46 S HA -0.202 4.277 4.470 0.015 0.000 0.227 46 S C 1.728 176.340 174.600 0.020 0.000 1.022 46 S CA 2.701 60.912 58.200 0.019 0.000 0.958 46 S CB -0.052 63.158 63.200 0.016 0.000 0.797 46 S HN -0.653 7.544 8.310 0.032 0.132 0.493 47 L N 1.414 122.653 121.223 0.027 0.000 2.072 47 L HA -0.278 4.076 4.340 0.022 0.000 0.205 47 L C 1.488 178.369 176.870 0.020 0.000 1.079 47 L CA 2.530 57.385 54.840 0.025 0.000 0.752 47 L CB -0.008 42.072 42.059 0.036 0.000 0.906 47 L HN -0.379 7.751 8.230 0.035 0.121 0.436 48 V N -2.562 117.364 119.914 0.020 0.000 2.379 48 V HA -0.346 3.781 4.120 0.013 0.000 0.245 48 V C 1.779 177.880 176.094 0.011 0.000 1.044 48 V CA 2.775 65.084 62.300 0.014 0.000 1.036 48 V CB 0.071 31.902 31.823 0.014 0.000 0.664 48 V HN -0.191 8.014 8.190 0.024 0.000 0.453 49 S N 0.110 115.817 115.700 0.012 0.000 2.368 49 S HA -0.157 4.318 4.470 0.008 0.000 0.225 49 S C 0.997 175.602 174.600 0.008 0.000 1.030 49 S CA 2.070 60.275 58.200 0.010 0.000 0.999 49 S CB 0.357 63.563 63.200 0.010 0.000 0.844 49 S HN -0.364 7.955 8.310 0.015 0.000 0.459 50 G N 1.664 110.470 108.800 0.009 0.000 2.402 50 G HA2 -0.350 3.615 3.960 0.008 0.000 0.300 50 G HA3 -0.350 3.614 3.960 0.008 0.000 0.300 50 G C -1.792 173.111 174.900 0.006 0.000 0.987 50 G CA 0.625 45.729 45.100 0.008 0.000 0.881 50 G HN -0.144 8.153 8.290 0.011 0.000 0.512 51 D N -4.733 115.670 120.400 0.006 0.000 2.769 51 D HA -0.037 4.606 4.640 0.004 0.000 0.309 51 D C -0.787 175.516 176.300 0.004 0.000 1.315 51 D CA -1.330 52.673 54.000 0.005 0.000 0.780 51 D CB 0.661 41.463 40.800 0.004 0.000 1.312 51 D HN -0.597 7.742 8.370 0.007 0.035 0.437 52 E N 0.000 120.202 120.200 0.004 0.000 2.725 52 E HA 0.000 4.352 4.350 0.003 0.000 0.291 52 E CA 0.000 56.402 56.400 0.003 0.000 0.976 52 E CB 0.000 29.702 29.700 0.003 0.000 0.812 52 E HN 0.000 8.362 8.360 0.003 0.000 0.440