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 1p7j_1_B DATA FIRST_RESID 7 DATA SEQUENCE AFSSEQLARL KREFNENRYL TERRRQQLSS ELGLNEAQIK IWFQNERAKI DATA SEQUENCE K 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.676 177.584 0.153 0.000 1.274 7 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 7 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 8 F N 1.948 121.901 119.950 0.006 0.000 2.602 8 F HA 0.373 4.900 4.527 -0.001 0.000 0.367 8 F C 1.718 177.503 175.800 -0.026 0.000 1.126 8 F CA 0.136 58.123 58.000 -0.023 0.000 1.321 8 F CB 0.219 39.187 39.000 -0.055 0.000 1.094 8 F HN 0.702 nan 8.300 nan 0.000 0.594 9 S N 0.467 116.260 115.700 0.154 0.000 2.608 9 S HA 0.140 4.610 4.470 0.000 0.000 0.261 9 S C 1.314 175.943 174.600 0.049 0.000 1.314 9 S CA -0.164 58.078 58.200 0.069 0.000 0.992 9 S CB 0.955 64.169 63.200 0.025 0.000 0.935 9 S HN 0.708 nan 8.310 nan 0.000 0.564 10 S N 0.511 116.228 115.700 0.028 0.000 2.400 10 S HA -0.185 4.285 4.470 0.000 0.000 0.232 10 S C 1.339 175.936 174.600 -0.004 0.000 1.025 10 S CA 1.382 59.592 58.200 0.016 0.000 0.993 10 S CB -0.791 62.417 63.200 0.012 0.000 0.808 10 S HN 0.783 nan 8.310 nan 0.000 0.478 11 E N 1.471 121.662 120.200 -0.015 0.000 2.072 11 E HA -0.032 4.318 4.350 0.000 0.000 0.190 11 E C 2.448 179.005 176.600 -0.071 0.000 0.982 11 E CA 1.342 57.720 56.400 -0.036 0.000 0.803 11 E CB -0.380 29.300 29.700 -0.035 0.000 0.755 11 E HN 0.697 nan 8.360 nan 0.000 0.453 12 Q N 0.039 119.785 119.800 -0.089 0.000 2.084 12 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 12 Q C 2.208 178.085 176.000 -0.205 0.000 0.978 12 Q CA 1.074 56.769 55.803 -0.180 0.000 0.844 12 Q CB -0.130 28.459 28.738 -0.248 0.000 0.898 12 Q HN 0.281 nan 8.270 nan 0.000 0.426 13 L N -0.076 121.088 121.223 -0.098 0.000 2.056 13 L HA -0.161 4.179 4.340 0.000 0.000 0.207 13 L C 2.505 179.313 176.870 -0.103 0.000 1.078 13 L CA 0.832 55.616 54.840 -0.094 0.000 0.749 13 L CB -0.605 41.477 42.059 0.038 0.000 0.901 13 L HN 0.233 nan 8.230 nan 0.000 0.433 14 A N 0.396 123.180 122.820 -0.060 0.000 1.883 14 A HA -0.281 4.039 4.320 0.000 0.000 0.217 14 A C 2.335 179.883 177.584 -0.061 0.000 1.186 14 A CA 2.070 54.084 52.037 -0.038 0.000 0.624 14 A CB -0.525 18.461 19.000 -0.023 0.000 0.822 14 A HN 0.313 nan 8.150 nan 0.000 0.444 15 R N 0.001 120.445 120.500 -0.094 0.000 2.073 15 R HA -0.045 4.295 4.340 0.000 0.000 0.234 15 R C 1.923 178.145 176.300 -0.130 0.000 1.134 15 R CA 1.857 57.902 56.100 -0.092 0.000 0.952 15 R CB -0.886 29.350 30.300 -0.106 0.000 0.850 15 R HN 0.492 nan 8.270 nan 0.000 0.433 16 L N 0.331 121.371 121.223 -0.305 0.000 2.042 16 L HA -0.188 4.152 4.340 0.000 0.000 0.210 16 L C 2.427 179.115 176.870 -0.303 0.000 1.076 16 L CA 1.885 56.385 54.840 -0.565 0.000 0.749 16 L CB -0.412 40.774 42.059 -1.454 0.000 0.893 16 L HN 0.209 nan 8.230 nan 0.000 0.432 17 K N -0.382 119.949 120.400 -0.113 0.000 2.057 17 K HA -0.212 4.108 4.320 0.000 0.000 0.207 17 K C 2.257 178.957 176.600 0.167 0.000 1.049 17 K CA 1.326 57.704 56.287 0.151 0.000 0.931 17 K CB -0.215 32.357 32.500 0.119 0.000 0.714 17 K HN 0.188 nan 8.250 nan 0.000 0.440 18 R N 1.306 121.858 120.500 0.087 0.000 2.075 18 R HA -0.139 4.201 4.340 0.000 0.000 0.232 18 R C 1.888 178.266 176.300 0.129 0.000 1.126 18 R CA 1.394 57.549 56.100 0.092 0.000 0.963 18 R CB 0.060 30.390 30.300 0.050 0.000 0.858 18 R HN 0.137 nan 8.270 nan 0.000 0.435 19 E N 0.171 120.459 120.200 0.147 0.000 2.058 19 E HA -0.235 4.115 4.350 0.000 0.000 0.194 19 E C 1.766 178.557 176.600 0.318 0.000 0.997 19 E CA 1.273 57.807 56.400 0.223 0.000 0.801 19 E CB -0.441 29.436 29.700 0.294 0.000 0.746 19 E HN 0.333 nan 8.360 nan 0.000 0.450 20 F N 2.422 122.495 119.950 0.204 0.000 2.126 20 F HA -0.223 4.305 4.527 0.001 0.000 0.299 20 F C 1.963 177.834 175.800 0.118 0.000 1.096 20 F CA 1.656 59.766 58.000 0.182 0.000 1.255 20 F CB -0.262 38.774 39.000 0.059 0.000 0.997 20 F HN -0.033 nan 8.300 nan 0.000 0.479 21 N N 0.270 119.087 118.700 0.196 0.000 2.309 21 N HA -0.141 4.599 4.740 0.000 0.000 0.182 21 N C 1.653 177.160 175.510 -0.006 0.000 1.018 21 N CA 1.429 54.518 53.050 0.066 0.000 0.876 21 N CB -0.162 38.397 38.487 0.121 0.000 0.972 21 N HN 0.481 nan 8.380 nan 0.000 0.434 22 E N -0.864 119.356 120.200 0.033 0.000 2.072 22 E HA -0.019 4.332 4.350 0.000 0.000 0.190 22 E C -0.038 176.558 176.600 -0.007 0.000 0.982 22 E CA 0.635 57.048 56.400 0.022 0.000 0.803 22 E CB 0.110 29.840 29.700 0.050 0.000 0.755 22 E HN 0.149 nan 8.360 nan 0.000 0.453 23 N N -0.553 118.137 118.700 -0.016 0.000 2.616 23 N HA 0.100 4.840 4.740 0.000 0.000 0.281 23 N C -0.517 174.937 175.510 -0.092 0.000 1.145 23 N CA -0.167 52.865 53.050 -0.031 0.000 0.919 23 N CB 0.884 39.396 38.487 0.041 0.000 1.509 23 N HN -0.147 nan 8.380 nan 0.000 0.537 24 R N 1.663 121.928 120.500 -0.391 0.000 2.316 24 R HA 0.086 4.426 4.340 0.000 0.000 0.202 24 R C -0.203 175.872 176.300 -0.375 0.000 1.029 24 R CA 0.866 56.551 56.100 -0.692 0.000 1.018 24 R CB 0.068 29.712 30.300 -1.094 0.000 0.888 24 R HN 0.462 nan 8.270 nan 0.000 0.471 25 Y N -0.166 120.169 120.300 0.058 0.000 2.468 25 Y HA 0.404 4.955 4.550 0.000 0.000 0.342 25 Y C 0.094 175.926 175.900 -0.113 0.000 1.021 25 Y CA -1.125 56.985 58.100 0.018 0.000 1.079 25 Y CB 1.507 39.967 38.460 -0.001 0.000 1.226 25 Y HN -0.217 nan 8.280 nan 0.000 0.460 26 L N 2.460 123.673 121.223 -0.016 0.000 2.334 26 L HA 0.606 4.946 4.340 0.000 0.000 0.275 26 L C 0.054 176.889 176.870 -0.058 0.000 1.036 26 L CA -0.637 54.095 54.840 -0.180 0.000 0.807 26 L CB 1.855 43.742 42.059 -0.286 0.000 1.231 26 L HN 0.770 nan 8.230 nan 0.000 0.438 27 T N -2.320 112.192 114.554 -0.070 0.000 2.949 27 T HA 0.432 4.782 4.350 0.000 0.000 0.287 27 T C 0.922 175.595 174.700 -0.046 0.000 1.034 27 T CA -0.042 62.034 62.100 -0.040 0.000 1.018 27 T CB 1.669 70.519 68.868 -0.029 0.000 1.135 27 T HN 0.630 nan 8.240 nan 0.000 0.532 28 E N 0.840 121.023 120.200 -0.029 0.000 2.058 28 E HA -0.188 4.162 4.350 0.000 0.000 0.194 28 E C 2.190 178.773 176.600 -0.028 0.000 0.997 28 E CA 1.387 57.772 56.400 -0.024 0.000 0.801 28 E CB -0.805 28.886 29.700 -0.015 0.000 0.746 28 E HN 0.614 nan 8.360 nan 0.000 0.450 29 R N -0.313 120.171 120.500 -0.026 0.000 2.081 29 R HA -0.039 4.301 4.340 0.000 0.000 0.235 29 R C 2.457 178.738 176.300 -0.031 0.000 1.131 29 R CA 1.480 57.566 56.100 -0.024 0.000 0.960 29 R CB -0.615 29.673 30.300 -0.019 0.000 0.856 29 R HN 0.482 nan 8.270 nan 0.000 0.436 30 R N 0.771 121.245 120.500 -0.044 0.000 2.092 30 R HA -0.034 4.306 4.340 0.000 0.000 0.231 30 R C 2.406 178.666 176.300 -0.067 0.000 1.119 30 R CA 1.135 57.202 56.100 -0.055 0.000 0.970 30 R CB -0.084 30.170 30.300 -0.076 0.000 0.864 30 R HN 0.097 nan 8.270 nan 0.000 0.440 31 R N 0.465 120.918 120.500 -0.079 0.000 2.081 31 R HA -0.173 4.167 4.340 0.000 0.000 0.235 31 R C 2.159 178.438 176.300 -0.034 0.000 1.131 31 R CA 1.945 58.006 56.100 -0.065 0.000 0.960 31 R CB -0.066 30.202 30.300 -0.054 0.000 0.856 31 R HN 0.363 nan 8.270 nan 0.000 0.436 32 Q N -0.192 119.590 119.800 -0.029 0.000 2.084 32 Q HA -0.235 4.106 4.340 0.000 0.000 0.202 32 Q C 2.199 178.184 176.000 -0.024 0.000 0.978 32 Q CA 1.740 57.531 55.803 -0.021 0.000 0.844 32 Q CB -0.076 28.651 28.738 -0.017 0.000 0.898 32 Q HN 0.468 nan 8.270 nan 0.000 0.426 33 Q N 0.682 120.467 119.800 -0.025 0.000 2.050 33 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 33 Q C 2.123 178.106 176.000 -0.029 0.000 0.980 33 Q CA 1.018 56.807 55.803 -0.024 0.000 0.840 33 Q CB -0.024 28.702 28.738 -0.020 0.000 0.898 33 Q HN 0.386 nan 8.270 nan 0.000 0.424 34 L N 0.168 121.373 121.223 -0.030 0.000 2.042 34 L HA -0.202 4.138 4.340 0.000 0.000 0.210 34 L C 2.772 179.608 176.870 -0.057 0.000 1.076 34 L CA 1.359 56.177 54.840 -0.036 0.000 0.749 34 L CB -0.584 41.470 42.059 -0.009 0.000 0.893 34 L HN 0.292 nan 8.230 nan 0.000 0.432 35 S N -0.696 114.977 115.700 -0.045 0.000 2.359 35 S HA -0.204 4.266 4.470 0.000 0.000 0.224 35 S C 2.206 176.775 174.600 -0.053 0.000 1.035 35 S CA 1.929 60.099 58.200 -0.051 0.000 1.018 35 S CB -0.142 63.041 63.200 -0.028 0.000 0.876 35 S HN 0.414 nan 8.310 nan 0.000 0.448 36 S N 1.221 116.898 115.700 -0.040 0.000 2.356 36 S HA -0.078 4.392 4.470 0.000 0.000 0.223 36 S C 1.859 176.434 174.600 -0.042 0.000 1.032 36 S CA 1.467 59.646 58.200 -0.035 0.000 1.005 36 S CB -0.466 62.719 63.200 -0.026 0.000 0.867 36 S HN 0.653 nan 8.310 nan 0.000 0.449 37 E N 0.464 120.636 120.200 -0.046 0.000 2.216 37 E HA 0.071 4.421 4.350 0.000 0.000 0.192 37 E C 1.608 178.168 176.600 -0.068 0.000 0.988 37 E CA 0.559 56.930 56.400 -0.049 0.000 0.834 37 E CB -0.054 29.621 29.700 -0.042 0.000 0.772 37 E HN 0.420 nan 8.360 nan 0.000 0.479 38 L N -0.672 120.495 121.223 -0.092 0.000 2.554 38 L HA 0.201 4.541 4.340 0.000 0.000 0.225 38 L C 1.192 177.985 176.870 -0.128 0.000 1.104 38 L CA 0.278 55.039 54.840 -0.132 0.000 0.866 38 L CB 0.182 42.121 42.059 -0.200 0.000 1.047 38 L HN 0.211 nan 8.230 nan 0.000 0.468 39 G N 1.444 110.187 108.800 -0.095 0.000 2.198 39 G HA2 -0.264 3.697 3.960 0.000 0.000 0.257 39 G HA3 -0.264 3.697 3.960 0.000 0.000 0.257 39 G C -0.187 174.657 174.900 -0.093 0.000 1.042 39 G CA 0.086 45.140 45.100 -0.076 0.000 0.791 39 G HN 0.232 nan 8.290 nan 0.000 0.502 40 L N -0.238 120.914 121.223 -0.118 0.000 2.341 40 L HA 0.537 4.877 4.340 0.000 0.000 0.267 40 L C 0.470 177.304 176.870 -0.060 0.000 1.009 40 L CA -1.322 53.444 54.840 -0.125 0.000 0.819 40 L CB 1.722 43.620 42.059 -0.268 0.000 1.323 40 L HN 0.362 nan 8.230 nan 0.000 0.425 41 N N -0.443 118.247 118.700 -0.016 0.000 2.445 41 N HA 0.084 4.824 4.740 0.000 0.000 0.264 41 N C 0.343 175.866 175.510 0.023 0.000 1.227 41 N CA -0.457 52.598 53.050 0.008 0.000 0.963 41 N CB 0.583 39.085 38.487 0.026 0.000 1.188 41 N HN 0.568 nan 8.380 nan 0.000 0.491 42 E N -0.267 119.949 120.200 0.026 0.000 2.110 42 E HA -0.217 4.133 4.350 0.000 0.000 0.193 42 E C 1.651 178.293 176.600 0.069 0.000 0.988 42 E CA 1.492 57.914 56.400 0.036 0.000 0.804 42 E CB -0.278 29.436 29.700 0.023 0.000 0.745 42 E HN 0.744 nan 8.360 nan 0.000 0.458 43 A N 1.303 124.168 122.820 0.074 0.000 1.902 43 A HA -0.247 4.073 4.320 0.000 0.000 0.217 43 A C 2.049 179.721 177.584 0.147 0.000 1.181 43 A CA 1.326 53.421 52.037 0.097 0.000 0.623 43 A CB -0.394 18.654 19.000 0.080 0.000 0.818 43 A HN 0.179 nan 8.150 nan 0.000 0.443 44 Q N -0.593 119.300 119.800 0.156 0.000 2.124 44 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 44 Q C 1.985 178.168 176.000 0.305 0.000 0.977 44 Q CA 1.287 57.241 55.803 0.252 0.000 0.850 44 Q CB -0.267 28.615 28.738 0.240 0.000 0.901 44 Q HN 0.616 nan 8.270 nan 0.000 0.429 45 I N 1.121 121.814 120.570 0.205 0.000 2.202 45 I HA -0.238 3.932 4.170 0.000 0.000 0.242 45 I C 1.982 178.354 176.117 0.426 0.000 1.091 45 I CA 1.516 62.985 61.300 0.282 0.000 1.368 45 I CB -0.883 37.209 38.000 0.152 0.000 1.058 45 I HN 0.187 nan 8.210 nan 0.000 0.410 46 K N 0.888 121.450 120.400 0.270 0.000 2.032 46 K HA -0.138 4.182 4.320 0.000 0.000 0.209 46 K C 2.154 178.934 176.600 0.299 0.000 1.048 46 K CA 1.376 57.814 56.287 0.252 0.000 0.927 46 K CB -0.245 32.345 32.500 0.150 0.000 0.712 46 K HN 0.228 nan 8.250 nan 0.000 0.441 47 I N -0.506 120.219 120.570 0.258 0.000 2.286 47 I HA -0.270 3.900 4.170 0.000 0.000 0.248 47 I C 2.282 178.536 176.117 0.228 0.000 1.115 47 I CA 1.196 62.619 61.300 0.205 0.000 1.392 47 I CB -0.222 37.880 38.000 0.170 0.000 1.065 47 I HN 0.350 nan 8.210 nan 0.000 0.418 48 W N 1.110 122.522 121.300 0.187 0.000 2.358 48 W HA -0.227 4.432 4.660 -0.000 0.000 0.303 48 W C 2.172 178.699 176.519 0.013 0.000 1.208 48 W CA 1.411 58.826 57.345 0.116 0.000 1.274 48 W CB -0.350 29.243 29.460 0.223 0.000 1.138 48 W HN -0.034 nan 8.180 nan 0.000 0.515 49 F N 0.708 120.873 119.950 0.358 0.000 2.134 49 F HA -0.248 4.279 4.527 0.000 0.000 0.299 49 F C 2.805 178.613 175.800 0.014 0.000 1.097 49 F CA 2.344 60.478 58.000 0.224 0.000 1.264 49 F CB -1.218 37.987 39.000 0.342 0.000 1.001 49 F HN -0.016 nan 8.300 nan 0.000 0.479 50 Q N 0.428 120.347 119.800 0.199 0.000 2.045 50 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 50 Q C 1.967 177.933 176.000 -0.057 0.000 0.991 50 Q CA 2.005 57.862 55.803 0.090 0.000 0.851 50 Q CB -0.184 28.608 28.738 0.090 0.000 0.911 50 Q HN 0.310 nan 8.270 nan 0.000 0.418 51 N N 0.356 118.954 118.700 -0.169 0.000 2.166 51 N HA -0.163 4.577 4.740 0.000 0.000 0.186 51 N C 1.577 176.819 175.510 -0.447 0.000 1.019 51 N CA 1.353 54.233 53.050 -0.283 0.000 0.856 51 N CB -0.273 38.016 38.487 -0.330 0.000 0.993 51 N HN 0.297 nan 8.380 nan 0.000 0.426 52 E N 1.192 120.949 120.200 -0.739 0.000 2.072 52 E HA -0.005 4.346 4.350 0.000 0.000 0.191 52 E C 1.860 178.118 176.600 -0.570 0.000 0.985 52 E CA 1.014 56.783 56.400 -1.051 0.000 0.801 52 E CB 0.072 28.549 29.700 -2.038 0.000 0.750 52 E HN 0.250 nan 8.360 nan 0.000 0.452 53 R N -0.354 120.043 120.500 -0.171 0.000 2.092 53 R HA -0.015 4.325 4.340 0.000 0.000 0.231 53 R C 2.303 178.596 176.300 -0.012 0.000 1.119 53 R CA 1.040 57.192 56.100 0.087 0.000 0.970 53 R CB -0.333 30.044 30.300 0.129 0.000 0.864 53 R HN 0.181 nan 8.270 nan 0.000 0.440 54 A N 1.331 124.107 122.820 -0.073 0.000 2.019 54 A HA -0.164 4.157 4.320 0.000 0.000 0.219 54 A C 1.857 179.387 177.584 -0.089 0.000 1.164 54 A CA 1.237 53.235 52.037 -0.066 0.000 0.644 54 A CB -0.201 18.752 19.000 -0.077 0.000 0.805 54 A HN 0.179 nan 8.150 nan 0.000 0.449 55 K N -0.968 119.340 120.400 -0.154 0.000 2.217 55 K HA 0.015 4.335 4.320 0.000 0.000 0.202 55 K C 1.138 177.682 176.600 -0.094 0.000 1.051 55 K CA 1.111 57.305 56.287 -0.154 0.000 0.952 55 K CB -0.390 31.959 32.500 -0.251 0.000 0.736 55 K HN 0.452 nan 8.250 nan 0.000 0.453 56 I N 2.378 122.914 120.570 -0.058 0.000 2.571 56 I HA 0.323 4.493 4.170 0.000 0.000 0.282 56 I C 0.304 176.423 176.117 0.002 0.000 1.085 56 I CA 0.577 61.874 61.300 -0.005 0.000 1.677 56 I CB -1.888 36.148 38.000 0.059 0.000 1.460 56 I HN 0.326 nan 8.210 nan 0.000 0.693 57 K N 0.000 120.392 120.400 -0.013 0.000 2.780 57 K HA 0.000 4.320 4.320 0.000 0.000 0.191 57 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 57 K CB 0.000 32.502 32.500 0.004 0.000 1.064 57 K HN 0.000 nan 8.250 nan 0.000 0.543