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_C DATA FIRST_RESID 6 DATA SEQUENCE TAFSSEQLAR LKREFNENRY LTERRRQQLS SELGLNEAQI KIWFQNERAK DATA SEQUENCE IK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.474 174.700 -0.377 0.000 1.109 6 T CA 0.000 61.904 62.100 -0.327 0.000 1.349 6 T CB 0.000 68.529 68.868 -0.565 0.000 0.612 7 A N 3.307 125.954 122.820 -0.289 0.000 2.978 7 A HA 0.730 5.051 4.320 0.001 0.000 0.341 7 A C -0.307 177.276 177.584 -0.002 0.000 1.105 7 A CA -0.561 51.380 52.037 -0.160 0.000 0.819 7 A CB -0.406 18.560 19.000 -0.056 0.000 1.080 7 A HN 0.658 nan 8.150 nan 0.000 0.476 8 F N 1.822 121.753 119.950 -0.031 0.000 2.429 8 F HA 0.306 4.833 4.527 0.001 0.000 0.348 8 F C 1.532 177.300 175.800 -0.054 0.000 1.109 8 F CA -0.324 57.639 58.000 -0.063 0.000 1.232 8 F CB 1.294 40.224 39.000 -0.117 0.000 1.157 8 F HN 0.593 nan 8.300 nan 0.000 0.564 9 S N 0.556 116.340 115.700 0.139 0.000 2.624 9 S HA 0.058 4.529 4.470 0.001 0.000 0.263 9 S C 1.181 175.800 174.600 0.033 0.000 1.287 9 S CA -0.286 57.947 58.200 0.056 0.000 0.990 9 S CB 1.374 64.587 63.200 0.022 0.000 0.950 9 S HN 0.758 nan 8.310 nan 0.000 0.561 10 S N 0.650 116.359 115.700 0.014 0.000 2.368 10 S HA -0.179 4.292 4.470 0.001 0.000 0.225 10 S C 1.423 176.007 174.600 -0.027 0.000 1.030 10 S CA 1.317 59.517 58.200 0.001 0.000 0.999 10 S CB -0.951 62.250 63.200 0.001 0.000 0.844 10 S HN 0.783 nan 8.310 nan 0.000 0.459 11 E N 1.776 121.957 120.200 -0.032 0.000 2.058 11 E HA -0.132 4.219 4.350 0.001 0.000 0.194 11 E C 2.436 178.978 176.600 -0.096 0.000 0.997 11 E CA 1.680 58.050 56.400 -0.051 0.000 0.801 11 E CB -0.449 29.226 29.700 -0.041 0.000 0.746 11 E HN 0.696 nan 8.360 nan 0.000 0.450 12 Q N -0.232 119.497 119.800 -0.117 0.000 2.061 12 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 12 Q C 2.213 178.015 176.000 -0.330 0.000 0.984 12 Q CA 1.154 56.817 55.803 -0.234 0.000 0.846 12 Q CB -0.227 28.354 28.738 -0.262 0.000 0.902 12 Q HN 0.196 nan 8.270 nan 0.000 0.421 13 L N 0.632 121.722 121.223 -0.223 0.000 2.017 13 L HA -0.127 4.214 4.340 0.001 0.000 0.208 13 L C 2.147 178.886 176.870 -0.218 0.000 1.073 13 L CA 2.158 56.855 54.840 -0.237 0.000 0.745 13 L CB -0.871 41.166 42.059 -0.037 0.000 0.894 13 L HN 0.137 nan 8.230 nan 0.000 0.432 14 A N -0.639 122.108 122.820 -0.123 0.000 1.933 14 A HA -0.229 4.092 4.320 0.001 0.000 0.218 14 A C 2.425 179.952 177.584 -0.094 0.000 1.175 14 A CA 1.654 53.645 52.037 -0.077 0.000 0.628 14 A CB -0.571 18.404 19.000 -0.043 0.000 0.814 14 A HN 0.455 nan 8.150 nan 0.000 0.444 15 R N 0.032 120.453 120.500 -0.132 0.000 2.081 15 R HA 0.011 4.352 4.340 0.001 0.000 0.235 15 R C 1.854 178.067 176.300 -0.144 0.000 1.131 15 R CA 1.571 57.602 56.100 -0.114 0.000 0.960 15 R CB -0.857 29.370 30.300 -0.122 0.000 0.856 15 R HN 0.504 nan 8.270 nan 0.000 0.436 16 L N 0.243 121.266 121.223 -0.334 0.000 2.046 16 L HA -0.165 4.176 4.340 0.001 0.000 0.208 16 L C 2.340 179.055 176.870 -0.259 0.000 1.077 16 L CA 1.734 56.256 54.840 -0.529 0.000 0.747 16 L CB -0.355 40.844 42.059 -1.434 0.000 0.896 16 L HN 0.187 nan 8.230 nan 0.000 0.432 17 K N -0.529 119.794 120.400 -0.128 0.000 2.057 17 K HA -0.194 4.126 4.320 0.001 0.000 0.207 17 K C 2.260 178.957 176.600 0.161 0.000 1.049 17 K CA 1.048 57.428 56.287 0.155 0.000 0.931 17 K CB -0.188 32.378 32.500 0.110 0.000 0.714 17 K HN 0.185 nan 8.250 nan 0.000 0.440 18 R N 1.351 121.898 120.500 0.077 0.000 2.073 18 R HA -0.155 4.186 4.340 0.001 0.000 0.234 18 R C 1.881 178.257 176.300 0.127 0.000 1.134 18 R CA 1.482 57.632 56.100 0.084 0.000 0.952 18 R CB 0.030 30.355 30.300 0.041 0.000 0.850 18 R HN 0.148 nan 8.270 nan 0.000 0.433 19 E N 0.053 120.342 120.200 0.149 0.000 2.085 19 E HA -0.226 4.125 4.350 0.001 0.000 0.194 19 E C 1.750 178.544 176.600 0.323 0.000 0.994 19 E CA 1.127 57.669 56.400 0.237 0.000 0.801 19 E CB -0.440 29.453 29.700 0.321 0.000 0.743 19 E HN 0.345 nan 8.360 nan 0.000 0.453 20 F N 2.360 122.401 119.950 0.152 0.000 2.161 20 F HA -0.218 4.309 4.527 0.000 0.000 0.300 20 F C 2.066 177.910 175.800 0.072 0.000 1.089 20 F CA 1.685 59.724 58.000 0.065 0.000 1.282 20 F CB -0.174 38.769 39.000 -0.096 0.000 1.010 20 F HN 0.001 nan 8.300 nan 0.000 0.485 21 N N 0.043 118.864 118.700 0.201 0.000 2.381 21 N HA -0.170 4.571 4.740 0.001 0.000 0.182 21 N C 1.570 177.098 175.510 0.030 0.000 1.025 21 N CA 1.518 54.628 53.050 0.100 0.000 0.888 21 N CB -0.120 38.436 38.487 0.114 0.000 0.965 21 N HN 0.371 nan 8.380 nan 0.000 0.438 22 E N -1.095 119.133 120.200 0.048 0.000 2.140 22 E HA 0.030 4.381 4.350 0.001 0.000 0.191 22 E C -0.152 176.456 176.600 0.013 0.000 0.973 22 E CA 0.463 56.884 56.400 0.035 0.000 0.829 22 E CB -0.015 29.719 29.700 0.056 0.000 0.781 22 E HN 0.230 nan 8.360 nan 0.000 0.466 23 N N 0.130 118.837 118.700 0.012 0.000 2.648 23 N HA 0.018 4.759 4.740 0.001 0.000 0.272 23 N C -0.128 175.372 175.510 -0.016 0.000 1.118 23 N CA -0.191 52.865 53.050 0.010 0.000 0.973 23 N CB 1.093 39.619 38.487 0.065 0.000 1.565 23 N HN -0.052 nan 8.380 nan 0.000 0.542 24 R N 1.677 122.016 120.500 -0.268 0.000 2.319 24 R HA 0.151 4.492 4.340 0.001 0.000 0.204 24 R C -0.589 175.532 176.300 -0.299 0.000 0.954 24 R CA 0.384 56.142 56.100 -0.571 0.000 1.066 24 R CB -0.189 29.310 30.300 -1.335 0.000 0.991 24 R HN 0.339 nan 8.270 nan 0.000 0.486 25 Y N 0.613 120.952 120.300 0.064 0.000 2.468 25 Y HA 0.482 5.033 4.550 0.001 0.000 0.342 25 Y C -0.219 175.631 175.900 -0.083 0.000 1.021 25 Y CA -1.168 56.950 58.100 0.031 0.000 1.079 25 Y CB 2.047 40.507 38.460 0.000 0.000 1.226 25 Y HN -0.157 nan 8.280 nan 0.000 0.460 26 L N 2.715 123.924 121.223 -0.024 0.000 2.341 26 L HA 0.526 4.866 4.340 0.001 0.000 0.278 26 L C 0.064 176.898 176.870 -0.059 0.000 1.005 26 L CA -0.808 53.924 54.840 -0.180 0.000 0.818 26 L CB 1.964 43.801 42.059 -0.369 0.000 1.259 26 L HN 0.747 nan 8.230 nan 0.000 0.418 27 T N -1.707 112.815 114.554 -0.053 0.000 2.847 27 T HA 0.337 4.688 4.350 0.001 0.000 0.279 27 T C 1.216 175.891 174.700 -0.043 0.000 0.984 27 T CA 0.060 62.142 62.100 -0.031 0.000 0.988 27 T CB 1.460 70.314 68.868 -0.023 0.000 1.040 27 T HN 0.687 nan 8.240 nan 0.000 0.528 28 E N 0.778 120.962 120.200 -0.026 0.000 2.058 28 E HA -0.192 4.158 4.350 0.001 0.000 0.194 28 E C 2.251 178.834 176.600 -0.027 0.000 0.997 28 E CA 1.736 58.122 56.400 -0.023 0.000 0.801 28 E CB -0.832 28.860 29.700 -0.013 0.000 0.746 28 E HN 0.790 nan 8.360 nan 0.000 0.450 29 R N -0.822 119.664 120.500 -0.024 0.000 2.073 29 R HA -0.056 4.285 4.340 0.001 0.000 0.234 29 R C 2.788 179.069 176.300 -0.031 0.000 1.134 29 R CA 1.442 57.528 56.100 -0.023 0.000 0.952 29 R CB -0.262 30.027 30.300 -0.017 0.000 0.850 29 R HN 0.399 nan 8.270 nan 0.000 0.433 30 R N 0.909 121.384 120.500 -0.041 0.000 2.083 30 R HA -0.144 4.197 4.340 0.001 0.000 0.237 30 R C 2.405 178.662 176.300 -0.071 0.000 1.137 30 R CA 1.505 57.573 56.100 -0.053 0.000 0.951 30 R CB -0.159 30.101 30.300 -0.068 0.000 0.851 30 R HN 0.087 nan 8.270 nan 0.000 0.434 31 R N 0.471 120.918 120.500 -0.089 0.000 2.083 31 R HA -0.196 4.144 4.340 0.001 0.000 0.237 31 R C 2.211 178.483 176.300 -0.046 0.000 1.137 31 R CA 2.145 58.193 56.100 -0.086 0.000 0.951 31 R CB -0.185 30.069 30.300 -0.076 0.000 0.851 31 R HN 0.433 nan 8.270 nan 0.000 0.434 32 Q N -0.272 119.508 119.800 -0.033 0.000 2.096 32 Q HA -0.251 4.090 4.340 0.001 0.000 0.204 32 Q C 2.148 178.135 176.000 -0.022 0.000 0.982 32 Q CA 1.847 57.637 55.803 -0.021 0.000 0.850 32 Q CB -0.075 28.653 28.738 -0.016 0.000 0.901 32 Q HN 0.254 nan 8.270 nan 0.000 0.422 33 Q N 0.700 120.485 119.800 -0.025 0.000 2.119 33 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 33 Q C 1.802 177.787 176.000 -0.024 0.000 0.972 33 Q CA 1.317 57.107 55.803 -0.021 0.000 0.847 33 Q CB -0.113 28.613 28.738 -0.019 0.000 0.903 33 Q HN 0.376 nan 8.270 nan 0.000 0.433 34 L N -0.395 120.810 121.223 -0.030 0.000 2.056 34 L HA -0.122 4.219 4.340 0.001 0.000 0.207 34 L C 2.495 179.340 176.870 -0.041 0.000 1.078 34 L CA 1.260 56.080 54.840 -0.033 0.000 0.749 34 L CB -0.734 41.310 42.059 -0.026 0.000 0.901 34 L HN 0.284 nan 8.230 nan 0.000 0.433 35 S N -0.483 115.197 115.700 -0.033 0.000 2.359 35 S HA -0.220 4.251 4.470 0.001 0.000 0.224 35 S C 2.204 176.788 174.600 -0.027 0.000 1.035 35 S CA 2.059 60.243 58.200 -0.028 0.000 1.018 35 S CB -0.145 63.047 63.200 -0.013 0.000 0.876 35 S HN 0.399 nan 8.310 nan 0.000 0.448 36 S N 1.120 116.807 115.700 -0.023 0.000 2.368 36 S HA -0.040 4.431 4.470 0.001 0.000 0.224 36 S C 1.872 176.457 174.600 -0.025 0.000 1.029 36 S CA 1.324 59.512 58.200 -0.019 0.000 0.988 36 S CB -0.423 62.768 63.200 -0.015 0.000 0.838 36 S HN 0.664 nan 8.310 nan 0.000 0.462 37 E N 0.680 120.862 120.200 -0.030 0.000 2.107 37 E HA 0.005 4.356 4.350 0.001 0.000 0.191 37 E C 1.680 178.252 176.600 -0.047 0.000 0.982 37 E CA 0.748 57.128 56.400 -0.033 0.000 0.809 37 E CB -0.132 29.550 29.700 -0.031 0.000 0.756 37 E HN 0.421 nan 8.360 nan 0.000 0.459 38 L N -0.578 120.607 121.223 -0.064 0.000 2.529 38 L HA 0.177 4.517 4.340 0.001 0.000 0.223 38 L C 1.302 178.127 176.870 -0.075 0.000 1.113 38 L CA 0.300 55.084 54.840 -0.093 0.000 0.861 38 L CB 0.078 42.046 42.059 -0.152 0.000 1.012 38 L HN 0.237 nan 8.230 nan 0.000 0.461 39 G N 1.243 110.015 108.800 -0.047 0.000 2.176 39 G HA2 -0.272 3.688 3.960 0.001 0.000 0.252 39 G HA3 -0.272 3.688 3.960 0.001 0.000 0.252 39 G C -0.086 174.802 174.900 -0.020 0.000 1.024 39 G CA 0.031 45.115 45.100 -0.027 0.000 0.755 39 G HN 0.233 nan 8.290 nan 0.000 0.507 40 L N 0.574 121.777 121.223 -0.033 0.000 2.346 40 L HA 0.444 4.784 4.340 0.001 0.000 0.274 40 L C 0.711 177.588 176.870 0.011 0.000 1.007 40 L CA -1.307 53.526 54.840 -0.012 0.000 0.818 40 L CB 1.457 43.468 42.059 -0.080 0.000 1.284 40 L HN 0.383 nan 8.230 nan 0.000 0.424 41 N N 1.987 120.713 118.700 0.043 0.000 2.453 41 N HA -0.022 4.719 4.740 0.001 0.000 0.253 41 N C 0.425 175.966 175.510 0.051 0.000 1.252 41 N CA 0.041 53.117 53.050 0.043 0.000 0.917 41 N CB 0.957 39.475 38.487 0.051 0.000 1.117 41 N HN 0.651 nan 8.380 nan 0.000 0.442 42 E N 0.951 121.175 120.200 0.040 0.000 2.118 42 E HA -0.189 4.162 4.350 0.001 0.000 0.195 42 E C 1.675 178.318 176.600 0.070 0.000 0.992 42 E CA 1.722 58.146 56.400 0.041 0.000 0.804 42 E CB -0.207 29.508 29.700 0.025 0.000 0.741 42 E HN 0.787 nan 8.360 nan 0.000 0.458 43 A N 1.452 124.318 122.820 0.076 0.000 1.873 43 A HA -0.214 4.107 4.320 0.001 0.000 0.215 43 A C 2.148 179.818 177.584 0.143 0.000 1.186 43 A CA 1.111 53.204 52.037 0.094 0.000 0.616 43 A CB -0.306 18.740 19.000 0.076 0.000 0.823 43 A HN 0.095 nan 8.150 nan 0.000 0.442 44 Q N -0.166 119.732 119.800 0.162 0.000 2.096 44 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 44 Q C 2.138 178.335 176.000 0.328 0.000 0.982 44 Q CA 1.615 57.575 55.803 0.261 0.000 0.850 44 Q CB -0.502 28.420 28.738 0.307 0.000 0.901 44 Q HN 0.794 nan 8.270 nan 0.000 0.422 45 I N 0.625 121.330 120.570 0.225 0.000 2.202 45 I HA -0.263 3.907 4.170 0.001 0.000 0.242 45 I C 2.598 178.948 176.117 0.388 0.000 1.091 45 I CA 1.088 62.550 61.300 0.271 0.000 1.368 45 I CB -0.319 37.760 38.000 0.130 0.000 1.058 45 I HN 0.177 nan 8.210 nan 0.000 0.410 46 K N 1.667 122.206 120.400 0.232 0.000 2.074 46 K HA -0.206 4.114 4.320 0.001 0.000 0.209 46 K C 2.107 178.866 176.600 0.265 0.000 1.048 46 K CA 1.721 58.129 56.287 0.202 0.000 0.926 46 K CB -0.138 32.432 32.500 0.117 0.000 0.713 46 K HN 0.257 nan 8.250 nan 0.000 0.444 47 I N -0.521 120.201 120.570 0.254 0.000 2.252 47 I HA -0.244 3.926 4.170 0.001 0.000 0.245 47 I C 2.255 178.531 176.117 0.264 0.000 1.102 47 I CA 1.216 62.646 61.300 0.217 0.000 1.385 47 I CB -0.366 37.741 38.000 0.179 0.000 1.064 47 I HN 0.404 nan 8.210 nan 0.000 0.414 48 W N 1.480 122.905 121.300 0.208 0.000 2.335 48 W HA -0.257 4.404 4.660 0.001 0.000 0.311 48 W C 2.236 178.807 176.519 0.087 0.000 1.213 48 W CA 1.578 59.022 57.345 0.164 0.000 1.274 48 W CB -0.441 29.170 29.460 0.251 0.000 1.148 48 W HN -0.033 nan 8.180 nan 0.000 0.498 49 F N 0.835 120.950 119.950 0.276 0.000 2.095 49 F HA -0.286 4.241 4.527 0.001 0.000 0.298 49 F C 2.646 178.413 175.800 -0.056 0.000 1.104 49 F CA 2.429 60.503 58.000 0.124 0.000 1.232 49 F CB -1.213 37.940 39.000 0.256 0.000 0.987 49 F HN -0.045 nan 8.300 nan 0.000 0.475 50 Q N -0.115 119.785 119.800 0.166 0.000 2.030 50 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 50 Q C 2.024 177.983 176.000 -0.068 0.000 0.986 50 Q CA 1.805 57.642 55.803 0.058 0.000 0.843 50 Q CB -0.383 28.401 28.738 0.076 0.000 0.904 50 Q HN 0.345 nan 8.270 nan 0.000 0.420 51 N N 0.472 119.089 118.700 -0.138 0.000 2.104 51 N HA -0.191 4.550 4.740 0.001 0.000 0.190 51 N C 1.569 176.856 175.510 -0.372 0.000 1.024 51 N CA 1.233 54.151 53.050 -0.220 0.000 0.853 51 N CB -0.248 38.105 38.487 -0.223 0.000 1.008 51 N HN 0.195 nan 8.380 nan 0.000 0.424 52 E N 0.970 120.777 120.200 -0.654 0.000 2.077 52 E HA -0.014 4.337 4.350 0.001 0.000 0.193 52 E C 1.854 178.169 176.600 -0.476 0.000 0.989 52 E CA 1.041 56.877 56.400 -0.939 0.000 0.800 52 E CB 0.058 28.603 29.700 -1.925 0.000 0.746 52 E HN 0.255 nan 8.360 nan 0.000 0.452 53 R N -0.413 119.991 120.500 -0.160 0.000 2.096 53 R HA -0.031 4.310 4.340 0.001 0.000 0.235 53 R C 2.276 178.557 176.300 -0.031 0.000 1.127 53 R CA 1.047 57.163 56.100 0.027 0.000 0.968 53 R CB -0.362 29.939 30.300 0.003 0.000 0.861 53 R HN 0.189 nan 8.270 nan 0.000 0.440 54 A N 1.504 124.279 122.820 -0.075 0.000 2.070 54 A HA -0.182 4.139 4.320 0.001 0.000 0.220 54 A C 1.831 179.374 177.584 -0.068 0.000 1.159 54 A CA 1.262 53.264 52.037 -0.057 0.000 0.656 54 A CB -0.191 18.772 19.000 -0.062 0.000 0.800 54 A HN 0.229 nan 8.150 nan 0.000 0.453 55 K N -0.625 119.708 120.400 -0.113 0.000 1.973 55 K HA -0.118 4.203 4.320 0.001 0.000 0.212 55 K C 2.223 178.792 176.600 -0.053 0.000 1.047 55 K CA 1.722 57.948 56.287 -0.101 0.000 0.937 55 K CB -0.993 31.411 32.500 -0.159 0.000 0.721 55 K HN 0.419 nan 8.250 nan 0.000 0.440 56 I N 1.774 122.325 120.570 -0.032 0.000 2.285 56 I HA -0.295 3.876 4.170 0.001 0.000 0.253 56 I C 1.701 177.823 176.117 0.007 0.000 1.104 56 I CA 2.509 63.814 61.300 0.008 0.000 1.372 56 I CB -2.217 35.813 38.000 0.050 0.000 1.057 56 I HN 0.371 nan 8.210 nan 0.000 0.431 57 K N 0.000 120.401 120.400 0.002 0.000 2.780 57 K HA 0.000 4.321 4.320 0.001 0.000 0.191 57 K CA 0.000 56.291 56.287 0.006 0.000 0.838 57 K CB 0.000 32.507 32.500 0.011 0.000 1.064 57 K HN 0.000 nan 8.250 nan 0.000 0.543