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 1ifd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDDPAKAA FDSLQASATE YIGYAWAMVV VIVGATIGIK LFKKFTSKAS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 E N 0.522 120.727 120.200 0.008 0.000 2.070 2 E HA -0.153 4.200 4.350 0.005 0.000 0.197 2 E C 1.859 178.462 176.600 0.004 0.000 1.004 2 E CA 1.411 57.814 56.400 0.006 0.000 0.805 2 E CB -0.265 29.437 29.700 0.004 0.000 0.744 2 E HN 0.634 nan 8.360 nan 0.000 0.451 3 G N 1.769 110.571 108.800 0.004 0.000 2.408 3 G HA2 -0.264 3.699 3.960 0.005 0.000 0.217 3 G HA3 -0.264 3.699 3.960 0.005 0.000 0.217 3 G C 1.061 175.961 174.900 0.001 0.000 1.150 3 G CA 1.239 46.339 45.100 0.000 0.000 0.776 3 G HN 0.392 nan 8.290 nan 0.000 0.542 4 D N 0.082 120.488 120.400 0.010 0.000 2.347 4 D HA 0.004 4.647 4.640 0.005 0.000 0.213 4 D C 1.443 177.757 176.300 0.023 0.000 0.985 4 D CA 0.469 54.481 54.000 0.020 0.000 0.879 4 D CB -0.029 40.793 40.800 0.036 0.000 0.919 4 D HN 0.146 nan 8.370 nan 0.000 0.526 5 D N 1.580 121.989 120.400 0.016 0.000 2.087 5 D HA -0.121 4.522 4.640 0.005 0.000 0.192 5 D C -0.426 175.879 176.300 0.009 0.000 0.993 5 D CA 1.526 55.536 54.000 0.016 0.000 0.828 5 D CB -1.384 39.423 40.800 0.012 0.000 0.968 5 D HN 0.276 nan 8.370 nan 0.000 0.448 6 P HA -0.078 nan 4.420 nan 0.000 0.218 6 P C 1.144 178.420 177.300 -0.040 0.000 1.148 6 P CA 1.463 64.552 63.100 -0.018 0.000 0.822 6 P CB -0.078 31.607 31.700 -0.025 0.000 0.784 7 A N 0.080 122.872 122.820 -0.046 0.000 1.929 7 A HA -0.137 4.186 4.320 0.005 0.000 0.216 7 A C 2.181 179.736 177.584 -0.049 0.000 1.176 7 A CA 1.361 53.334 52.037 -0.107 0.000 0.628 7 A CB -0.870 18.079 19.000 -0.084 0.000 0.816 7 A HN 0.116 nan 8.150 nan 0.000 0.444 8 K N -0.158 120.276 120.400 0.056 0.000 2.057 8 K HA -0.046 4.277 4.320 0.005 0.000 0.207 8 K C 2.278 178.949 176.600 0.118 0.000 1.049 8 K CA 1.123 57.494 56.287 0.139 0.000 0.931 8 K CB -0.293 32.265 32.500 0.097 0.000 0.714 8 K HN 0.424 nan 8.250 nan 0.000 0.440 9 A N 1.441 124.293 122.820 0.055 0.000 1.930 9 A HA -0.084 4.239 4.320 0.005 0.000 0.217 9 A C 2.348 179.954 177.584 0.037 0.000 1.175 9 A CA 1.721 53.784 52.037 0.043 0.000 0.627 9 A CB -0.605 18.407 19.000 0.019 0.000 0.815 9 A HN 0.327 nan 8.150 nan 0.000 0.443 10 A N -1.235 121.578 122.820 -0.013 0.000 1.933 10 A HA -0.001 4.322 4.320 0.005 0.000 0.218 10 A C 1.890 179.470 177.584 -0.007 0.000 1.175 10 A CA 1.492 53.491 52.037 -0.063 0.000 0.628 10 A CB -0.670 18.219 19.000 -0.184 0.000 0.814 10 A HN 0.426 nan 8.150 nan 0.000 0.444 11 F N 0.709 120.668 119.950 0.014 0.000 2.234 11 F HA -0.088 4.442 4.527 0.005 0.000 0.299 11 F C 2.092 177.902 175.800 0.018 0.000 1.087 11 F CA 0.901 58.909 58.000 0.015 0.000 1.340 11 F CB -0.374 38.633 39.000 0.012 0.000 1.031 11 F HN 0.286 nan 8.300 nan 0.000 0.500 12 D N -0.726 119.798 120.400 0.206 0.000 2.117 12 D HA -0.125 4.518 4.640 0.005 0.000 0.198 12 D C 2.345 178.704 176.300 0.100 0.000 0.982 12 D CA 1.427 55.501 54.000 0.122 0.000 0.828 12 D CB -0.081 40.769 40.800 0.084 0.000 0.967 12 D HN 0.165 nan 8.370 nan 0.000 0.464 13 S N 0.603 116.356 115.700 0.089 0.000 2.383 13 S HA -0.055 4.418 4.470 0.005 0.000 0.227 13 S C 2.230 176.883 174.600 0.089 0.000 1.026 13 S CA 0.431 58.672 58.200 0.069 0.000 0.981 13 S CB -0.113 63.114 63.200 0.045 0.000 0.818 13 S HN 0.245 nan 8.310 nan 0.000 0.472 14 L N 1.055 122.351 121.223 0.121 0.000 2.093 14 L HA -0.126 4.217 4.340 0.005 0.000 0.208 14 L C 2.781 179.736 176.870 0.140 0.000 1.085 14 L CA 1.180 56.108 54.840 0.147 0.000 0.755 14 L CB -0.416 41.771 42.059 0.214 0.000 0.904 14 L HN 0.374 nan 8.230 nan 0.000 0.435 15 Q N -0.287 119.590 119.800 0.129 0.000 2.123 15 Q HA -0.166 4.177 4.340 0.005 0.000 0.199 15 Q C 2.310 178.358 176.000 0.081 0.000 0.966 15 Q CA 1.434 57.291 55.803 0.090 0.000 0.845 15 Q CB 0.017 28.796 28.738 0.068 0.000 0.907 15 Q HN 0.524 nan 8.270 nan 0.000 0.439 16 A N -0.175 122.691 122.820 0.077 0.000 1.898 16 A HA -0.141 4.182 4.320 0.005 0.000 0.216 16 A C 2.198 179.821 177.584 0.064 0.000 1.181 16 A CA 1.666 53.740 52.037 0.061 0.000 0.620 16 A CB -0.480 18.549 19.000 0.048 0.000 0.819 16 A HN 0.359 nan 8.150 nan 0.000 0.442 17 S N 0.091 115.842 115.700 0.085 0.000 2.382 17 S HA -0.031 4.442 4.470 0.005 0.000 0.228 17 S C 2.267 176.985 174.600 0.196 0.000 1.027 17 S CA 1.086 59.346 58.200 0.100 0.000 0.991 17 S CB -0.445 62.840 63.200 0.140 0.000 0.823 17 S HN 0.792 nan 8.310 nan 0.000 0.469 18 A N 1.405 124.350 122.820 0.209 0.000 1.972 18 A HA -0.113 4.210 4.320 0.005 0.000 0.219 18 A C 2.272 179.949 177.584 0.154 0.000 1.169 18 A CA 1.952 54.121 52.037 0.220 0.000 0.635 18 A CB -1.193 17.872 19.000 0.107 0.000 0.810 18 A HN 0.489 nan 8.150 nan 0.000 0.446 19 T N 0.056 114.668 114.554 0.097 0.000 2.867 19 T HA -0.102 4.251 4.350 0.005 0.000 0.268 19 T C 1.673 176.400 174.700 0.045 0.000 1.057 19 T CA 1.519 63.658 62.100 0.066 0.000 1.136 19 T CB -0.203 68.706 68.868 0.067 0.000 0.874 19 T HN 0.690 nan 8.240 nan 0.000 0.466 20 E N 0.282 120.492 120.200 0.018 0.000 2.047 20 E HA -0.116 4.237 4.350 0.005 0.000 0.191 20 E C 1.941 178.518 176.600 -0.038 0.000 0.987 20 E CA 1.093 57.446 56.400 -0.079 0.000 0.799 20 E CB -0.298 29.322 29.700 -0.134 0.000 0.752 20 E HN 0.513 nan 8.360 nan 0.000 0.449 21 Y N 0.744 121.107 120.300 0.104 0.000 2.165 21 Y HA -0.203 4.349 4.550 0.005 0.000 0.286 21 Y C 2.222 178.154 175.900 0.054 0.000 1.155 21 Y CA 1.097 59.287 58.100 0.151 0.000 1.164 21 Y CB -0.276 38.219 38.460 0.058 0.000 0.978 21 Y HN 0.028 nan 8.280 nan 0.000 0.513 22 I N -0.729 119.897 120.570 0.094 0.000 2.394 22 I HA -0.236 3.937 4.170 0.005 0.000 0.251 22 I C 2.541 178.513 176.117 -0.241 0.000 1.136 22 I CA 1.417 62.604 61.300 -0.189 0.000 1.425 22 I CB -0.612 37.218 38.000 -0.283 0.000 1.079 22 I HN 0.272 nan 8.210 nan 0.000 0.425 23 G N -0.454 108.344 108.800 -0.003 0.000 2.402 23 G HA2 -0.266 3.697 3.960 0.005 0.000 0.216 23 G HA3 -0.266 3.697 3.960 0.005 0.000 0.216 23 G C 1.404 176.369 174.900 0.109 0.000 1.162 23 G CA 0.483 45.678 45.100 0.159 0.000 0.777 23 G HN 0.272 nan 8.290 nan 0.000 0.539 24 Y N 1.380 121.727 120.300 0.078 0.000 2.274 24 Y HA 0.054 4.607 4.550 0.005 0.000 0.290 24 Y C 3.043 178.977 175.900 0.056 0.000 1.145 24 Y CA 0.447 58.585 58.100 0.063 0.000 1.203 24 Y CB -0.408 38.078 38.460 0.043 0.000 0.984 24 Y HN 0.272 nan 8.280 nan 0.000 0.533 25 A N -0.574 122.334 122.820 0.147 0.000 1.873 25 A HA -0.173 4.150 4.320 0.005 0.000 0.215 25 A C 2.002 179.626 177.584 0.067 0.000 1.186 25 A CA 1.278 53.330 52.037 0.025 0.000 0.616 25 A CB -1.145 17.765 19.000 -0.150 0.000 0.823 25 A HN 0.558 nan 8.150 nan 0.000 0.442 26 W N -0.149 121.191 121.300 0.067 0.000 2.342 26 W HA -0.140 4.523 4.660 0.004 0.000 0.297 26 W C 2.779 179.324 176.519 0.043 0.000 1.213 26 W CA 1.294 58.664 57.345 0.041 0.000 1.251 26 W CB -0.965 28.508 29.460 0.021 0.000 1.136 26 W HN 0.477 nan 8.180 nan 0.000 0.526 27 A N -0.304 122.684 122.820 0.279 0.000 1.898 27 A HA -0.204 4.119 4.320 0.005 0.000 0.216 27 A C 2.054 179.728 177.584 0.149 0.000 1.181 27 A CA 1.765 53.914 52.037 0.187 0.000 0.620 27 A CB -0.930 18.180 19.000 0.183 0.000 0.819 27 A HN 0.224 nan 8.150 nan 0.000 0.442 28 M N -0.177 119.512 119.600 0.148 0.000 2.117 28 M HA -0.130 4.353 4.480 0.005 0.000 0.262 28 M C 1.787 178.139 176.300 0.086 0.000 1.065 28 M CA 1.703 57.065 55.300 0.103 0.000 1.114 28 M CB -0.134 32.517 32.600 0.085 0.000 1.361 28 M HN 0.237 nan 8.290 nan 0.000 0.408 29 V N -0.770 119.206 119.914 0.102 0.000 2.809 29 V HA -0.167 3.956 4.120 0.005 0.000 0.256 29 V C 2.201 178.352 176.094 0.095 0.000 1.080 29 V CA 0.968 63.325 62.300 0.095 0.000 1.102 29 V CB -0.652 31.239 31.823 0.114 0.000 0.705 29 V HN 0.339 nan 8.190 nan 0.000 0.475 30 V N -0.012 119.967 119.914 0.107 0.000 2.407 30 V HA -0.198 3.925 4.120 0.005 0.000 0.248 30 V C 2.410 178.542 176.094 0.063 0.000 1.055 30 V CA 1.875 64.225 62.300 0.083 0.000 1.049 30 V CB -0.187 31.686 31.823 0.083 0.000 0.662 30 V HN 0.449 nan 8.190 nan 0.000 0.455 31 V N -0.202 119.750 119.914 0.063 0.000 2.379 31 V HA -0.201 3.922 4.120 0.005 0.000 0.245 31 V C 2.132 178.251 176.094 0.041 0.000 1.044 31 V CA 1.940 64.270 62.300 0.049 0.000 1.036 31 V CB -0.443 31.408 31.823 0.047 0.000 0.664 31 V HN 0.434 nan 8.190 nan 0.000 0.453 32 I N -0.180 120.416 120.570 0.043 0.000 2.252 32 I HA -0.169 4.004 4.170 0.005 0.000 0.245 32 I C 2.333 178.471 176.117 0.035 0.000 1.102 32 I CA 1.148 62.469 61.300 0.034 0.000 1.385 32 I CB -0.397 37.624 38.000 0.035 0.000 1.064 32 I HN 0.142 nan 8.210 nan 0.000 0.414 33 V N 1.092 121.032 119.914 0.044 0.000 2.548 33 V HA -0.133 3.990 4.120 0.005 0.000 0.249 33 V C 2.551 178.670 176.094 0.042 0.000 1.055 33 V CA 1.907 64.234 62.300 0.044 0.000 1.065 33 V CB -1.124 30.729 31.823 0.050 0.000 0.681 33 V HN 0.557 nan 8.190 nan 0.000 0.462 34 G N -0.175 108.650 108.800 0.042 0.000 2.408 34 G HA2 -0.183 3.780 3.960 0.005 0.000 0.217 34 G HA3 -0.183 3.780 3.960 0.005 0.000 0.217 34 G C 1.758 176.683 174.900 0.042 0.000 1.150 34 G CA 0.963 46.088 45.100 0.041 0.000 0.776 34 G HN 0.582 nan 8.290 nan 0.000 0.542 35 A N 0.358 123.198 122.820 0.033 0.000 1.930 35 A HA 0.011 4.334 4.320 0.005 0.000 0.217 35 A C 2.521 180.121 177.584 0.026 0.000 1.175 35 A CA 2.375 54.426 52.037 0.022 0.000 0.627 35 A CB -0.803 18.202 19.000 0.009 0.000 0.815 35 A HN 0.290 nan 8.150 nan 0.000 0.443 36 T N 0.185 114.757 114.554 0.031 0.000 2.857 36 T HA -0.009 4.344 4.350 0.005 0.000 0.266 36 T C 1.766 176.497 174.700 0.052 0.000 1.048 36 T CA 1.312 63.433 62.100 0.035 0.000 1.139 36 T CB -0.332 68.556 68.868 0.032 0.000 0.874 36 T HN 0.423 nan 8.240 nan 0.000 0.455 37 I N 1.232 121.836 120.570 0.056 0.000 2.252 37 I HA -0.058 4.115 4.170 0.005 0.000 0.245 37 I C 2.893 179.066 176.117 0.093 0.000 1.102 37 I CA 1.216 62.556 61.300 0.066 0.000 1.385 37 I CB -0.684 37.350 38.000 0.056 0.000 1.064 37 I HN 0.304 nan 8.210 nan 0.000 0.414 38 G N 1.238 110.098 108.800 0.101 0.000 2.414 38 G HA2 -0.175 3.788 3.960 0.005 0.000 0.215 38 G HA3 -0.175 3.788 3.960 0.005 0.000 0.215 38 G C 1.689 176.745 174.900 0.260 0.000 1.188 38 G CA 0.567 45.763 45.100 0.159 0.000 0.783 38 G HN 0.291 nan 8.290 nan 0.000 0.537 39 I N 0.241 120.903 120.570 0.152 0.000 2.315 39 I HA -0.086 4.087 4.170 0.005 0.000 0.248 39 I C 2.554 178.768 176.117 0.160 0.000 1.117 39 I CA 0.790 62.151 61.300 0.102 0.000 1.404 39 I CB -0.052 37.928 38.000 -0.033 0.000 1.071 39 I HN -0.021 nan 8.210 nan 0.000 0.419 40 K N 0.771 121.247 120.400 0.126 0.000 2.211 40 K HA -0.017 4.306 4.320 0.005 0.000 0.203 40 K C 2.042 178.737 176.600 0.159 0.000 1.050 40 K CA 1.019 57.377 56.287 0.119 0.000 0.945 40 K CB -0.368 32.182 32.500 0.083 0.000 0.732 40 K HN 0.360 nan 8.250 nan 0.000 0.451 41 L N -0.598 120.737 121.223 0.187 0.000 2.093 41 L HA -0.117 4.226 4.340 0.005 0.000 0.208 41 L C 2.110 179.120 176.870 0.235 0.000 1.085 41 L CA 0.872 55.836 54.840 0.206 0.000 0.755 41 L CB -0.334 41.823 42.059 0.163 0.000 0.904 41 L HN -0.001 nan 8.230 nan 0.000 0.435 42 F N 0.304 120.261 119.950 0.011 0.000 2.126 42 F HA -0.244 4.284 4.527 0.002 0.000 0.299 42 F C 2.562 178.402 175.800 0.068 0.000 1.096 42 F CA 1.356 59.319 58.000 -0.063 0.000 1.255 42 F CB -0.297 38.649 39.000 -0.090 0.000 0.997 42 F HN -0.099 nan 8.300 nan 0.000 0.479 43 K N 0.353 120.911 120.400 0.263 0.000 2.097 43 K HA -0.125 4.198 4.320 0.005 0.000 0.206 43 K C 2.019 178.721 176.600 0.169 0.000 1.049 43 K CA 0.963 57.356 56.287 0.177 0.000 0.933 43 K CB -0.345 32.229 32.500 0.123 0.000 0.717 43 K HN 0.169 nan 8.250 nan 0.000 0.442 44 K N 0.171 120.688 120.400 0.195 0.000 2.026 44 K HA -0.082 4.241 4.320 0.005 0.000 0.208 44 K C 2.226 178.923 176.600 0.161 0.000 1.048 44 K CA 1.086 57.465 56.287 0.154 0.000 0.929 44 K CB -0.556 32.030 32.500 0.143 0.000 0.713 44 K HN 0.069 nan 8.250 nan 0.000 0.439 45 F N 1.802 121.747 119.950 -0.008 0.000 2.095 45 F HA -0.204 4.326 4.527 0.004 0.000 0.298 45 F C 2.643 178.441 175.800 -0.003 0.000 1.104 45 F CA 1.439 59.422 58.000 -0.029 0.000 1.232 45 F CB -1.081 37.872 39.000 -0.077 0.000 0.987 45 F HN 0.044 nan 8.300 nan 0.000 0.475 46 T N -1.083 113.607 114.554 0.227 0.000 2.720 46 T HA -0.173 4.180 4.350 0.005 0.000 0.268 46 T C 2.273 177.024 174.700 0.086 0.000 1.037 46 T CA 1.777 63.960 62.100 0.139 0.000 1.144 46 T CB -0.414 68.531 68.868 0.129 0.000 0.864 46 T HN 0.163 nan 8.240 nan 0.000 0.444 47 S N 0.729 116.475 115.700 0.077 0.000 2.383 47 S HA -0.045 4.428 4.470 0.005 0.000 0.227 47 S C 2.106 176.718 174.600 0.020 0.000 1.026 47 S CA 0.748 58.974 58.200 0.044 0.000 0.981 47 S CB -0.081 63.144 63.200 0.041 0.000 0.818 47 S HN 0.340 nan 8.310 nan 0.000 0.472 48 K N 2.083 122.486 120.400 0.006 0.000 2.097 48 K HA 0.177 4.500 4.320 0.005 0.000 0.205 48 K C 2.154 178.740 176.600 -0.022 0.000 1.050 48 K CA 1.140 57.407 56.287 -0.033 0.000 0.938 48 K CB -0.904 31.537 32.500 -0.099 0.000 0.718 48 K HN 0.358 nan 8.250 nan 0.000 0.442 49 A N 1.318 124.139 122.820 0.001 0.000 1.969 49 A HA -0.029 4.294 4.320 0.005 0.000 0.218 49 A C 1.439 179.031 177.584 0.013 0.000 1.169 49 A CA 0.799 52.843 52.037 0.011 0.000 0.635 49 A CB -0.272 18.752 19.000 0.039 0.000 0.810 49 A HN 0.222 nan 8.150 nan 0.000 0.445 50 S N 0.000 115.711 115.700 0.018 0.000 0.000 50 S HA 0.000 4.473 4.470 0.005 0.000 0.000 50 S CA 0.000 58.210 58.200 0.017 0.000 0.000 50 S CB 0.000 63.214 63.200 0.023 0.000 0.000 50 S HN 0.000 nan 8.310 nan 0.000 0.000