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 3e7k_1_D DATA FIRST_RESID 4 DATA SEQUENCE SRVTFERVEQ MSIQIKEVGD RVNYIKRSLQ SLDSQIGHLQ DLSALTVDTL DATA SEQUENCE KTL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.661 174.600 0.102 0.000 1.055 4 S CA 0.000 58.237 58.200 0.062 0.000 1.107 4 S CB 0.000 63.223 63.200 0.039 0.000 0.593 5 R N 1.516 122.067 120.500 0.085 0.000 2.073 5 R HA 0.090 4.430 4.340 0.000 0.000 0.229 5 R C 2.108 178.504 176.300 0.160 0.000 1.120 5 R CA 1.738 57.913 56.100 0.125 0.000 0.967 5 R CB -0.956 29.386 30.300 0.070 0.000 0.862 5 R HN 0.423 nan 8.270 nan 0.000 0.436 6 V N 0.784 120.755 119.914 0.094 0.000 2.515 6 V HA -0.192 3.928 4.120 0.000 0.000 0.250 6 V C 1.794 177.924 176.094 0.060 0.000 1.058 6 V CA 2.294 64.635 62.300 0.069 0.000 1.064 6 V CB -0.289 31.558 31.823 0.040 0.000 0.675 6 V HN 0.362 nan 8.190 nan 0.000 0.461 7 T N 0.432 115.030 114.554 0.073 0.000 2.701 7 T HA -0.165 4.185 4.350 0.000 0.000 0.263 7 T C 1.543 176.278 174.700 0.058 0.000 1.040 7 T CA 1.972 64.105 62.100 0.055 0.000 1.147 7 T CB -0.475 68.426 68.868 0.055 0.000 0.865 7 T HN 0.649 nan 8.240 nan 0.000 0.426 8 F N 2.284 122.234 119.950 0.001 0.000 2.087 8 F HA -0.214 4.313 4.527 0.001 0.000 0.299 8 F C 2.174 177.975 175.800 0.001 0.000 1.100 8 F CA 1.773 59.774 58.000 0.001 0.000 1.226 8 F CB -0.428 38.573 39.000 0.001 0.000 0.983 8 F HN 0.229 nan 8.300 nan 0.000 0.479 9 E N -0.130 119.957 120.200 -0.188 0.000 2.051 9 E HA -0.232 4.118 4.350 0.000 0.000 0.192 9 E C 2.330 178.784 176.600 -0.244 0.000 0.991 9 E CA 1.558 57.800 56.400 -0.263 0.000 0.799 9 E CB -0.205 29.490 29.700 -0.009 0.000 0.748 9 E HN 0.456 nan 8.360 nan 0.000 0.449 10 R N 0.228 120.644 120.500 -0.141 0.000 2.075 10 R HA -0.080 4.260 4.340 0.000 0.000 0.232 10 R C 2.439 178.661 176.300 -0.130 0.000 1.126 10 R CA 0.952 56.989 56.100 -0.104 0.000 0.963 10 R CB -0.250 30.018 30.300 -0.054 0.000 0.858 10 R HN 0.029 nan 8.270 nan 0.000 0.435 11 V N 1.179 121.002 119.914 -0.151 0.000 2.392 11 V HA -0.262 3.859 4.120 0.000 0.000 0.249 11 V C 2.259 178.231 176.094 -0.203 0.000 1.059 11 V CA 2.057 64.271 62.300 -0.144 0.000 1.051 11 V CB -0.474 31.291 31.823 -0.098 0.000 0.658 11 V HN 0.416 nan 8.190 nan 0.000 0.455 12 E N -0.485 119.496 120.200 -0.366 0.000 2.107 12 E HA -0.219 4.131 4.350 0.000 0.000 0.191 12 E C 2.312 178.795 176.600 -0.195 0.000 0.982 12 E CA 0.825 57.019 56.400 -0.343 0.000 0.809 12 E CB 0.007 29.351 29.700 -0.593 0.000 0.756 12 E HN 0.534 nan 8.360 nan 0.000 0.459 13 Q N 0.135 119.829 119.800 -0.177 0.000 2.096 13 Q HA -0.168 4.173 4.340 0.000 0.000 0.204 13 Q C 2.196 178.150 176.000 -0.076 0.000 0.982 13 Q CA 1.430 57.170 55.803 -0.105 0.000 0.850 13 Q CB -0.311 28.375 28.738 -0.087 0.000 0.901 13 Q HN 0.458 nan 8.270 nan 0.000 0.422 14 M N 0.491 120.045 119.600 -0.077 0.000 2.159 14 M HA -0.167 4.314 4.480 0.000 0.000 0.263 14 M C 2.375 178.646 176.300 -0.047 0.000 1.063 14 M CA 1.785 57.053 55.300 -0.054 0.000 1.110 14 M CB -0.338 32.231 32.600 -0.050 0.000 1.374 14 M HN 0.240 nan 8.290 nan 0.000 0.411 15 S N 0.753 116.418 115.700 -0.060 0.000 2.383 15 S HA -0.107 4.363 4.470 0.000 0.000 0.227 15 S C 1.732 176.314 174.600 -0.031 0.000 1.026 15 S CA 0.928 59.103 58.200 -0.042 0.000 0.981 15 S CB -0.881 62.291 63.200 -0.045 0.000 0.818 15 S HN 0.477 nan 8.310 nan 0.000 0.472 16 I N 1.904 122.452 120.570 -0.037 0.000 2.118 16 I HA -0.274 3.897 4.170 0.000 0.000 0.241 16 I C 3.060 179.166 176.117 -0.018 0.000 1.070 16 I CA 1.921 63.206 61.300 -0.025 0.000 1.327 16 I CB -0.664 37.318 38.000 -0.031 0.000 1.034 16 I HN 0.420 nan 8.210 nan 0.000 0.405 17 Q N 0.558 120.344 119.800 -0.023 0.000 2.124 17 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 17 Q C 2.370 178.364 176.000 -0.011 0.000 0.977 17 Q CA 1.407 57.200 55.803 -0.017 0.000 0.850 17 Q CB -0.112 28.614 28.738 -0.020 0.000 0.901 17 Q HN 0.565 nan 8.270 nan 0.000 0.429 18 I N 0.856 121.419 120.570 -0.012 0.000 2.226 18 I HA -0.297 3.873 4.170 0.000 0.000 0.245 18 I C 2.515 178.632 176.117 0.001 0.000 1.100 18 I CA 1.159 62.455 61.300 -0.006 0.000 1.374 18 I CB -0.286 37.709 38.000 -0.009 0.000 1.057 18 I HN 0.146 nan 8.210 nan 0.000 0.413 19 K N 1.234 121.634 120.400 0.000 0.000 2.057 19 K HA -0.199 4.121 4.320 0.000 0.000 0.207 19 K C 1.957 178.567 176.600 0.017 0.000 1.049 19 K CA 1.556 57.849 56.287 0.009 0.000 0.931 19 K CB 0.008 32.512 32.500 0.007 0.000 0.714 19 K HN 0.351 nan 8.250 nan 0.000 0.440 20 E N 0.052 120.259 120.200 0.011 0.000 2.110 20 E HA -0.166 4.185 4.350 0.000 0.000 0.193 20 E C 1.965 178.577 176.600 0.019 0.000 0.988 20 E CA 1.267 57.675 56.400 0.013 0.000 0.804 20 E CB 0.062 29.762 29.700 0.000 0.000 0.745 20 E HN 0.097 nan 8.360 nan 0.000 0.458 21 V N 0.826 120.748 119.914 0.014 0.000 2.379 21 V HA -0.158 3.962 4.120 0.000 0.000 0.245 21 V C 2.335 178.446 176.094 0.028 0.000 1.044 21 V CA 1.910 64.219 62.300 0.016 0.000 1.036 21 V CB -0.878 30.949 31.823 0.007 0.000 0.664 21 V HN 0.406 nan 8.190 nan 0.000 0.453 22 G N -0.111 108.704 108.800 0.026 0.000 2.459 22 G HA2 -0.277 3.684 3.960 0.000 0.000 0.217 22 G HA3 -0.277 3.684 3.960 0.000 0.000 0.217 22 G C 1.236 176.166 174.900 0.050 0.000 1.183 22 G CA 1.148 46.265 45.100 0.029 0.000 0.776 22 G HN 0.492 nan 8.290 nan 0.000 0.552 23 D N 0.350 120.792 120.400 0.070 0.000 2.123 23 D HA -0.064 4.577 4.640 0.000 0.000 0.196 23 D C 2.663 179.097 176.300 0.224 0.000 0.992 23 D CA 0.684 54.764 54.000 0.134 0.000 0.833 23 D CB -0.253 40.635 40.800 0.146 0.000 0.954 23 D HN 0.253 nan 8.370 nan 0.000 0.455 24 R N 0.232 120.819 120.500 0.146 0.000 2.081 24 R HA -0.070 4.271 4.340 0.000 0.000 0.235 24 R C 2.417 178.793 176.300 0.127 0.000 1.131 24 R CA 0.625 56.805 56.100 0.133 0.000 0.960 24 R CB -0.409 29.919 30.300 0.046 0.000 0.856 24 R HN 0.064 nan 8.270 nan 0.000 0.436 25 V N 1.966 121.927 119.914 0.078 0.000 2.392 25 V HA -0.289 3.831 4.120 0.000 0.000 0.249 25 V C 1.715 177.842 176.094 0.054 0.000 1.059 25 V CA 1.799 64.132 62.300 0.055 0.000 1.051 25 V CB -0.505 31.337 31.823 0.030 0.000 0.658 25 V HN 0.383 nan 8.190 nan 0.000 0.455 26 N N -1.037 117.694 118.700 0.052 0.000 2.216 26 N HA -0.119 4.621 4.740 0.000 0.000 0.183 26 N C 1.753 177.242 175.510 -0.035 0.000 1.017 26 N CA 1.252 54.296 53.050 -0.011 0.000 0.861 26 N CB -0.387 38.065 38.487 -0.059 0.000 0.986 26 N HN 0.541 nan 8.380 nan 0.000 0.428 27 Y N 1.422 121.720 120.300 -0.004 0.000 2.207 27 Y HA -0.060 4.490 4.550 0.000 0.000 0.287 27 Y C 2.250 178.148 175.900 -0.004 0.000 1.156 27 Y CA 0.934 59.032 58.100 -0.003 0.000 1.182 27 Y CB -0.218 38.240 38.460 -0.003 0.000 0.979 27 Y HN 0.009 nan 8.280 nan 0.000 0.521 28 I N -0.258 120.398 120.570 0.144 0.000 2.202 28 I HA -0.290 3.880 4.170 0.000 0.000 0.242 28 I C 2.530 178.671 176.117 0.041 0.000 1.091 28 I CA 1.312 62.659 61.300 0.079 0.000 1.368 28 I CB -0.364 37.669 38.000 0.056 0.000 1.058 28 I HN 0.087 nan 8.210 nan 0.000 0.410 29 K N 1.288 121.702 120.400 0.023 0.000 2.032 29 K HA -0.215 4.106 4.320 0.000 0.000 0.209 29 K C 2.339 178.932 176.600 -0.011 0.000 1.048 29 K CA 1.600 57.887 56.287 -0.000 0.000 0.927 29 K CB -0.048 32.444 32.500 -0.012 0.000 0.712 29 K HN 0.221 nan 8.250 nan 0.000 0.441 30 R N 0.152 120.637 120.500 -0.025 0.000 2.081 30 R HA -0.077 4.263 4.340 0.000 0.000 0.235 30 R C 2.532 178.831 176.300 -0.002 0.000 1.131 30 R CA 1.643 57.724 56.100 -0.033 0.000 0.960 30 R CB -0.307 29.944 30.300 -0.082 0.000 0.856 30 R HN 0.172 nan 8.270 nan 0.000 0.436 31 S N 1.420 117.136 115.700 0.026 0.000 2.365 31 S HA -0.161 4.309 4.470 0.000 0.000 0.225 31 S C 1.987 176.594 174.600 0.011 0.000 1.039 31 S CA 1.299 59.516 58.200 0.029 0.000 1.033 31 S CB -0.261 62.966 63.200 0.044 0.000 0.887 31 S HN 0.189 nan 8.310 nan 0.000 0.447 32 L N 1.188 122.415 121.223 0.007 0.000 2.093 32 L HA -0.158 4.182 4.340 0.000 0.000 0.208 32 L C 2.736 179.598 176.870 -0.013 0.000 1.085 32 L CA 1.239 56.078 54.840 -0.003 0.000 0.755 32 L CB -0.507 41.551 42.059 -0.002 0.000 0.904 32 L HN 0.318 nan 8.230 nan 0.000 0.435 33 Q N -1.163 118.628 119.800 -0.015 0.000 2.096 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 33 Q C 2.484 178.468 176.000 -0.026 0.000 0.982 33 Q CA 1.978 57.767 55.803 -0.023 0.000 0.850 33 Q CB -0.228 28.495 28.738 -0.024 0.000 0.901 33 Q HN 0.400 nan 8.270 nan 0.000 0.422 34 S N 0.141 115.830 115.700 -0.017 0.000 2.387 34 S HA -0.093 4.378 4.470 0.000 0.000 0.226 34 S C 1.792 176.378 174.600 -0.024 0.000 1.026 34 S CA 0.512 58.703 58.200 -0.015 0.000 0.972 34 S CB -0.117 63.083 63.200 0.001 0.000 0.814 34 S HN 0.313 nan 8.310 nan 0.000 0.477 35 L N 2.414 123.626 121.223 -0.018 0.000 2.046 35 L HA -0.067 4.273 4.340 0.000 0.000 0.208 35 L C 1.963 178.807 176.870 -0.044 0.000 1.077 35 L CA 2.661 57.488 54.840 -0.022 0.000 0.747 35 L CB -1.138 40.914 42.059 -0.012 0.000 0.896 35 L HN 0.419 nan 8.230 nan 0.000 0.432 36 D N -1.520 118.851 120.400 -0.048 0.000 2.149 36 D HA -0.250 4.390 4.640 0.000 0.000 0.198 36 D C 2.269 178.500 176.300 -0.115 0.000 0.990 36 D CA 1.506 55.468 54.000 -0.064 0.000 0.839 36 D CB -0.147 40.623 40.800 -0.050 0.000 0.948 36 D HN 0.446 nan 8.370 nan 0.000 0.460 37 S N -0.977 114.642 115.700 -0.134 0.000 2.368 37 S HA -0.231 4.240 4.470 0.000 0.000 0.224 37 S C 2.035 176.370 174.600 -0.442 0.000 1.029 37 S CA 1.490 59.538 58.200 -0.253 0.000 0.988 37 S CB -0.547 62.563 63.200 -0.149 0.000 0.838 37 S HN 0.452 nan 8.310 nan 0.000 0.462 38 Q N 0.115 119.789 119.800 -0.209 0.000 2.124 38 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 38 Q C 2.113 178.063 176.000 -0.084 0.000 0.977 38 Q CA 1.833 57.576 55.803 -0.099 0.000 0.850 38 Q CB -0.275 28.453 28.738 -0.017 0.000 0.901 38 Q HN 0.720 nan 8.270 nan 0.000 0.429 39 I N 0.147 120.664 120.570 -0.088 0.000 2.226 39 I HA -0.208 3.962 4.170 0.000 0.000 0.245 39 I C 2.345 178.422 176.117 -0.067 0.000 1.100 39 I CA 1.110 62.377 61.300 -0.055 0.000 1.374 39 I CB -0.638 37.337 38.000 -0.042 0.000 1.057 39 I HN 0.350 nan 8.210 nan 0.000 0.413 40 G N -0.081 108.633 108.800 -0.144 0.000 2.440 40 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 40 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 40 G C 1.392 176.279 174.900 -0.022 0.000 1.154 40 G CA 1.011 46.040 45.100 -0.118 0.000 0.767 40 G HN 0.496 nan 8.290 nan 0.000 0.552 41 H N -0.962 118.108 119.070 0.001 0.000 2.428 41 H HA 0.083 4.639 4.556 -0.000 0.000 0.296 41 H C 2.362 177.690 175.328 0.001 0.000 1.062 41 H CA 0.465 56.513 56.048 0.001 0.000 1.350 41 H CB 0.123 29.885 29.762 0.001 0.000 1.403 41 H HN 0.284 nan 8.280 nan 0.000 0.533 42 L N 1.277 122.564 121.223 0.106 0.000 2.046 42 L HA -0.187 4.153 4.340 0.000 0.000 0.208 42 L C 2.384 179.279 176.870 0.041 0.000 1.077 42 L CA 1.597 56.472 54.840 0.058 0.000 0.747 42 L CB -0.524 41.555 42.059 0.033 0.000 0.896 42 L HN 0.145 nan 8.230 nan 0.000 0.432 43 Q N -0.321 119.498 119.800 0.031 0.000 2.096 43 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 43 Q C 1.938 177.957 176.000 0.031 0.000 0.982 43 Q CA 2.266 58.082 55.803 0.023 0.000 0.850 43 Q CB -0.420 28.326 28.738 0.012 0.000 0.901 43 Q HN 0.681 nan 8.270 nan 0.000 0.422 44 D N -1.100 119.330 120.400 0.050 0.000 2.117 44 D HA -0.148 4.493 4.640 0.000 0.000 0.198 44 D C 1.688 178.008 176.300 0.033 0.000 0.982 44 D CA 0.895 54.923 54.000 0.046 0.000 0.828 44 D CB -0.205 40.635 40.800 0.067 0.000 0.967 44 D HN 0.333 nan 8.370 nan 0.000 0.464 45 L N 0.534 121.779 121.223 0.036 0.000 2.083 45 L HA -0.095 4.245 4.340 0.000 0.000 0.209 45 L C 2.290 179.170 176.870 0.018 0.000 1.083 45 L CA 2.335 57.189 54.840 0.024 0.000 0.752 45 L CB -1.176 40.899 42.059 0.027 0.000 0.899 45 L HN 0.216 nan 8.230 nan 0.000 0.433 46 S N -0.563 115.148 115.700 0.019 0.000 2.368 46 S HA -0.108 4.362 4.470 0.000 0.000 0.224 46 S C 2.153 176.760 174.600 0.011 0.000 1.029 46 S CA 0.856 59.064 58.200 0.014 0.000 0.988 46 S CB -0.978 62.230 63.200 0.012 0.000 0.838 46 S HN 0.502 nan 8.310 nan 0.000 0.462 47 A N 2.334 125.162 122.820 0.013 0.000 1.933 47 A HA 0.082 4.402 4.320 0.000 0.000 0.218 47 A C 2.342 179.931 177.584 0.009 0.000 1.175 47 A CA 1.674 53.717 52.037 0.011 0.000 0.628 47 A CB -0.892 18.115 19.000 0.012 0.000 0.814 47 A HN 0.841 nan 8.150 nan 0.000 0.444 48 L N -1.833 119.396 121.223 0.010 0.000 2.109 48 L HA 0.006 4.346 4.340 0.000 0.000 0.207 48 L C 2.082 178.955 176.870 0.005 0.000 1.086 48 L CA 2.704 57.548 54.840 0.007 0.000 0.760 48 L CB -1.543 40.520 42.059 0.006 0.000 0.910 48 L HN 0.149 nan 8.230 nan 0.000 0.437 49 T N 0.123 114.680 114.554 0.006 0.000 2.684 49 T HA -0.156 4.195 4.350 0.000 0.000 0.267 49 T C 2.016 176.719 174.700 0.004 0.000 1.036 49 T CA 1.956 64.059 62.100 0.005 0.000 1.148 49 T CB -0.590 68.282 68.868 0.006 0.000 0.863 49 T HN 0.235 nan 8.240 nan 0.000 0.436 50 V N 2.036 121.953 119.914 0.005 0.000 2.343 50 V HA -0.175 3.945 4.120 0.000 0.000 0.247 50 V C 2.380 178.476 176.094 0.004 0.000 1.051 50 V CA 1.731 64.033 62.300 0.004 0.000 1.036 50 V CB -0.602 31.224 31.823 0.005 0.000 0.654 50 V HN 0.417 nan 8.190 nan 0.000 0.451 51 D N -0.119 120.283 120.400 0.004 0.000 2.117 51 D HA -0.132 4.508 4.640 0.000 0.000 0.197 51 D C 2.301 178.602 176.300 0.002 0.000 0.987 51 D CA 1.870 55.872 54.000 0.003 0.000 0.829 51 D CB -0.355 40.447 40.800 0.003 0.000 0.961 51 D HN 0.394 nan 8.370 nan 0.000 0.460 52 T N 0.918 115.473 114.554 0.002 0.000 2.821 52 T HA -0.024 4.327 4.350 0.000 0.000 0.267 52 T C 2.206 176.908 174.700 0.002 0.000 1.046 52 T CA 0.354 62.455 62.100 0.002 0.000 1.139 52 T CB -0.176 68.693 68.868 0.002 0.000 0.871 52 T HN 0.105 nan 8.240 nan 0.000 0.454 53 L N 0.607 121.831 121.223 0.002 0.000 2.131 53 L HA -0.091 4.249 4.340 0.000 0.000 0.210 53 L C 2.537 179.408 176.870 0.002 0.000 1.092 53 L CA 1.270 56.111 54.840 0.002 0.000 0.759 53 L CB -0.420 41.641 42.059 0.002 0.000 0.903 53 L HN 0.227 nan 8.230 nan 0.000 0.435 54 K N -0.580 119.821 120.400 0.002 0.000 2.209 54 K HA -0.141 4.180 4.320 0.000 0.000 0.204 54 K C 1.867 178.467 176.600 0.001 0.000 1.048 54 K CA 1.747 58.035 56.287 0.002 0.000 0.940 54 K CB -0.304 32.197 32.500 0.002 0.000 0.729 54 K HN 0.447 nan 8.250 nan 0.000 0.451 55 T N -1.258 113.297 114.554 0.001 0.000 3.129 55 T HA 0.118 4.469 4.350 0.000 0.000 0.251 55 T C 0.547 175.248 174.700 0.001 0.000 1.117 55 T CA -0.037 62.064 62.100 0.001 0.000 1.034 55 T CB 0.054 68.923 68.868 0.001 0.000 0.968 55 T HN -0.179 nan 8.240 nan 0.000 0.526 56 L N 0.000 121.224 121.223 0.001 0.000 0.000 56 L HA 0.000 4.340 4.340 0.000 0.000 0.000 56 L CA 0.000 54.840 54.840 0.001 0.000 0.000 56 L CB 0.000 42.060 42.059 0.001 0.000 0.000 56 L HN 0.000 nan 8.230 nan 0.000 0.000