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 1p7i_1_C DATA FIRST_RESID 6 DATA SEQUENCE TAFSSEQLAR LKREFNENRY LTERRRQQLS SELGLNEAQI KIWFQNARAK 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 0.000 174.509 174.700 -0.319 0.000 1.109 6 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 6 T CB 0.000 68.878 68.868 0.017 0.000 0.612 7 A N 3.710 126.424 122.820 -0.177 0.000 2.520 7 A HA 0.571 4.891 4.320 -0.000 0.000 0.245 7 A C -0.465 177.116 177.584 -0.004 0.000 1.072 7 A CA 0.269 52.212 52.037 -0.158 0.000 0.761 7 A CB -0.381 18.590 19.000 -0.049 0.000 1.004 7 A HN 0.505 nan 8.150 nan 0.000 0.499 8 F N 1.431 121.386 119.950 0.008 0.000 2.397 8 F HA 0.444 4.971 4.527 -0.000 0.000 0.331 8 F C 1.313 177.099 175.800 -0.024 0.000 1.090 8 F CA -1.065 56.921 58.000 -0.023 0.000 1.065 8 F CB 1.434 40.399 39.000 -0.059 0.000 1.184 8 F HN 0.687 nan 8.300 nan 0.000 0.499 9 S N 0.140 115.940 115.700 0.166 0.000 2.600 9 S HA 0.145 4.615 4.470 -0.000 0.000 0.265 9 S C 1.261 175.892 174.600 0.053 0.000 1.325 9 S CA -0.053 58.192 58.200 0.074 0.000 1.002 9 S CB 0.887 64.105 63.200 0.030 0.000 0.921 9 S HN 0.698 nan 8.310 nan 0.000 0.554 10 S N 1.029 116.747 115.700 0.031 0.000 2.370 10 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 10 S C 1.408 176.003 174.600 -0.009 0.000 1.033 10 S CA 1.466 59.677 58.200 0.019 0.000 1.011 10 S CB -1.008 62.200 63.200 0.014 0.000 0.852 10 S HN 0.825 nan 8.310 nan 0.000 0.457 11 E N 1.684 121.871 120.200 -0.022 0.000 2.077 11 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 11 E C 2.450 178.997 176.600 -0.089 0.000 0.989 11 E CA 1.499 57.872 56.400 -0.045 0.000 0.800 11 E CB -0.397 29.279 29.700 -0.040 0.000 0.746 11 E HN 0.677 nan 8.360 nan 0.000 0.452 12 Q N 0.027 119.760 119.800 -0.113 0.000 2.061 12 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 12 Q C 2.229 178.045 176.000 -0.306 0.000 0.984 12 Q CA 1.113 56.776 55.803 -0.234 0.000 0.846 12 Q CB -0.193 28.372 28.738 -0.289 0.000 0.902 12 Q HN 0.188 nan 8.270 nan 0.000 0.421 13 L N 0.400 121.518 121.223 -0.176 0.000 2.017 13 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 13 L C 2.222 178.998 176.870 -0.157 0.000 1.073 13 L CA 1.943 56.687 54.840 -0.159 0.000 0.745 13 L CB -0.739 41.348 42.059 0.047 0.000 0.894 13 L HN 0.164 nan 8.230 nan 0.000 0.432 14 A N -0.694 122.074 122.820 -0.086 0.000 1.902 14 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 14 A C 2.411 179.944 177.584 -0.085 0.000 1.181 14 A CA 1.901 53.906 52.037 -0.053 0.000 0.623 14 A CB -0.582 18.399 19.000 -0.031 0.000 0.818 14 A HN 0.415 nan 8.150 nan 0.000 0.443 15 R N 0.092 120.515 120.500 -0.129 0.000 2.075 15 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 15 R C 1.857 178.056 176.300 -0.169 0.000 1.126 15 R CA 1.640 57.666 56.100 -0.124 0.000 0.963 15 R CB -0.934 29.286 30.300 -0.133 0.000 0.858 15 R HN 0.502 nan 8.270 nan 0.000 0.435 16 L N 0.312 121.319 121.223 -0.359 0.000 2.046 16 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 16 L C 2.869 179.539 176.870 -0.333 0.000 1.077 16 L CA 2.133 56.617 54.840 -0.594 0.000 0.747 16 L CB -0.787 40.375 42.059 -1.496 0.000 0.896 16 L HN 0.382 nan 8.230 nan 0.000 0.432 17 K N 0.468 120.784 120.400 -0.139 0.000 2.057 17 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 17 K C 2.107 178.800 176.600 0.154 0.000 1.049 17 K CA 1.437 57.812 56.287 0.147 0.000 0.931 17 K CB -0.766 31.809 32.500 0.125 0.000 0.714 17 K HN 0.356 nan 8.250 nan 0.000 0.440 18 R N 0.099 120.642 120.500 0.072 0.000 2.081 18 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 18 R C 2.348 178.714 176.300 0.109 0.000 1.131 18 R CA 1.237 57.383 56.100 0.076 0.000 0.960 18 R CB -0.155 30.167 30.300 0.036 0.000 0.856 18 R HN 0.497 nan 8.270 nan 0.000 0.436 19 E N 0.507 120.780 120.200 0.121 0.000 2.058 19 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 19 E C 1.761 178.530 176.600 0.281 0.000 0.997 19 E CA 1.067 57.587 56.400 0.200 0.000 0.801 19 E CB -0.349 29.512 29.700 0.268 0.000 0.746 19 E HN 0.236 nan 8.360 nan 0.000 0.450 20 F N 2.256 122.266 119.950 0.100 0.000 2.202 20 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 20 F C 1.794 177.625 175.800 0.052 0.000 1.082 20 F CA 1.382 59.394 58.000 0.020 0.000 1.313 20 F CB -0.126 38.823 39.000 -0.085 0.000 1.024 20 F HN -0.023 nan 8.300 nan 0.000 0.495 21 N N 0.206 119.002 118.700 0.160 0.000 2.396 21 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 21 N C 1.592 177.100 175.510 -0.002 0.000 1.028 21 N CA 1.227 54.314 53.050 0.063 0.000 0.893 21 N CB -0.120 38.429 38.487 0.104 0.000 0.967 21 N HN 0.477 nan 8.380 nan 0.000 0.440 22 E N -0.700 119.515 120.200 0.024 0.000 2.042 22 E HA 0.014 4.364 4.350 -0.000 0.000 0.189 22 E C 0.013 176.612 176.600 -0.000 0.000 0.974 22 E CA 0.613 57.026 56.400 0.021 0.000 0.806 22 E CB 0.123 29.852 29.700 0.048 0.000 0.769 22 E HN 0.131 nan 8.360 nan 0.000 0.451 23 N N -1.391 117.312 118.700 0.005 0.000 2.478 23 N HA 0.175 4.915 4.740 -0.000 0.000 0.291 23 N C -0.094 175.396 175.510 -0.034 0.000 1.090 23 N CA 0.067 53.122 53.050 0.008 0.000 0.911 23 N CB 1.276 39.808 38.487 0.076 0.000 1.546 23 N HN -0.027 nan 8.380 nan 0.000 0.500 24 R N 2.231 122.562 120.500 -0.282 0.000 2.280 24 R HA 0.106 4.446 4.340 -0.000 0.000 0.207 24 R C -0.167 175.974 176.300 -0.266 0.000 1.043 24 R CA 1.174 56.888 56.100 -0.643 0.000 1.006 24 R CB -1.008 28.688 30.300 -1.006 0.000 0.885 24 R HN 0.581 nan 8.270 nan 0.000 0.467 25 Y N -1.272 119.092 120.300 0.107 0.000 2.377 25 Y HA 0.566 5.116 4.550 -0.000 0.000 0.339 25 Y C -0.240 175.647 175.900 -0.022 0.000 1.011 25 Y CA -1.768 56.381 58.100 0.082 0.000 1.093 25 Y CB 1.939 40.418 38.460 0.032 0.000 1.201 25 Y HN 0.081 nan 8.280 nan 0.000 0.455 26 L N 4.049 125.271 121.223 -0.002 0.000 2.287 26 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 26 L C 0.257 177.085 176.870 -0.070 0.000 1.022 26 L CA -0.476 54.249 54.840 -0.191 0.000 0.814 26 L CB 0.933 42.662 42.059 -0.551 0.000 1.217 26 L HN 0.799 nan 8.230 nan 0.000 0.420 27 T N -0.047 114.477 114.554 -0.051 0.000 2.828 27 T HA 0.189 4.539 4.350 -0.000 0.000 0.290 27 T C 0.964 175.637 174.700 -0.045 0.000 1.019 27 T CA -0.102 61.980 62.100 -0.030 0.000 1.031 27 T CB 0.761 69.618 68.868 -0.019 0.000 1.001 27 T HN 0.737 nan 8.240 nan 0.000 0.531 28 E N 0.690 120.873 120.200 -0.028 0.000 2.070 28 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 28 E C 2.336 178.918 176.600 -0.030 0.000 1.004 28 E CA 1.272 57.656 56.400 -0.026 0.000 0.805 28 E CB -0.016 29.675 29.700 -0.015 0.000 0.744 28 E HN 0.636 nan 8.360 nan 0.000 0.451 29 R N -0.164 120.321 120.500 -0.026 0.000 2.081 29 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 29 R C 2.656 178.937 176.300 -0.031 0.000 1.131 29 R CA 1.398 57.484 56.100 -0.024 0.000 0.960 29 R CB -0.255 30.035 30.300 -0.018 0.000 0.856 29 R HN 0.120 nan 8.270 nan 0.000 0.436 30 R N 0.874 121.350 120.500 -0.040 0.000 2.075 30 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 30 R C 2.290 178.549 176.300 -0.069 0.000 1.126 30 R CA 1.388 57.459 56.100 -0.049 0.000 0.963 30 R CB -0.088 30.179 30.300 -0.054 0.000 0.858 30 R HN 0.059 nan 8.270 nan 0.000 0.435 31 R N 0.403 120.849 120.500 -0.090 0.000 2.091 31 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 31 R C 2.251 178.518 176.300 -0.056 0.000 1.136 31 R CA 2.030 58.072 56.100 -0.096 0.000 0.959 31 R CB -0.062 30.182 30.300 -0.092 0.000 0.856 31 R HN 0.380 nan 8.270 nan 0.000 0.437 32 Q N -0.488 119.287 119.800 -0.041 0.000 2.079 32 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 32 Q C 2.108 178.090 176.000 -0.029 0.000 0.974 32 Q CA 1.606 57.392 55.803 -0.028 0.000 0.840 32 Q CB -0.003 28.723 28.738 -0.021 0.000 0.898 32 Q HN 0.250 nan 8.270 nan 0.000 0.430 33 Q N 0.897 120.678 119.800 -0.031 0.000 2.050 33 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 33 Q C 1.830 177.809 176.000 -0.036 0.000 0.980 33 Q CA 1.409 57.195 55.803 -0.029 0.000 0.840 33 Q CB -0.233 28.490 28.738 -0.024 0.000 0.898 33 Q HN 0.367 nan 8.270 nan 0.000 0.424 34 L N -0.195 121.002 121.223 -0.043 0.000 2.083 34 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 34 L C 2.524 179.356 176.870 -0.064 0.000 1.083 34 L CA 1.357 56.165 54.840 -0.053 0.000 0.752 34 L CB -0.680 41.349 42.059 -0.051 0.000 0.899 34 L HN 0.306 nan 8.230 nan 0.000 0.433 35 S N -0.647 115.021 115.700 -0.053 0.000 2.370 35 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 35 S C 2.185 176.759 174.600 -0.044 0.000 1.033 35 S CA 1.992 60.163 58.200 -0.048 0.000 1.011 35 S CB -0.062 63.121 63.200 -0.028 0.000 0.852 35 S HN 0.425 nan 8.310 nan 0.000 0.457 36 S N 0.976 116.654 115.700 -0.036 0.000 2.368 36 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 36 S C 1.816 176.395 174.600 -0.037 0.000 1.029 36 S CA 1.076 59.257 58.200 -0.030 0.000 0.988 36 S CB -0.360 62.825 63.200 -0.024 0.000 0.838 36 S HN 0.628 nan 8.310 nan 0.000 0.462 37 E N 0.609 120.784 120.200 -0.043 0.000 2.152 37 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 37 E C 1.570 178.133 176.600 -0.062 0.000 0.983 37 E CA 0.682 57.054 56.400 -0.046 0.000 0.818 37 E CB -0.057 29.616 29.700 -0.045 0.000 0.758 37 E HN 0.414 nan 8.360 nan 0.000 0.467 38 L N -0.862 120.311 121.223 -0.084 0.000 2.554 38 L HA 0.203 4.543 4.340 -0.000 0.000 0.225 38 L C 1.196 178.007 176.870 -0.098 0.000 1.104 38 L CA 0.288 55.059 54.840 -0.116 0.000 0.866 38 L CB 0.312 42.258 42.059 -0.188 0.000 1.047 38 L HN 0.228 nan 8.230 nan 0.000 0.468 39 G N 1.424 110.184 108.800 -0.068 0.000 2.198 39 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.257 39 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.257 39 G C -0.138 174.738 174.900 -0.040 0.000 1.042 39 G CA -0.021 45.053 45.100 -0.043 0.000 0.791 39 G HN 0.219 nan 8.290 nan 0.000 0.502 40 L N 0.029 121.216 121.223 -0.060 0.000 2.329 40 L HA 0.437 4.777 4.340 -0.000 0.000 0.279 40 L C 0.718 177.585 176.870 -0.005 0.000 1.014 40 L CA -1.208 53.607 54.840 -0.041 0.000 0.814 40 L CB 1.499 43.474 42.059 -0.140 0.000 1.257 40 L HN 0.197 nan 8.230 nan 0.000 0.424 41 N N 1.844 120.566 118.700 0.037 0.000 2.407 41 N HA -0.071 4.669 4.740 -0.000 0.000 0.250 41 N C 0.785 176.324 175.510 0.047 0.000 1.236 41 N CA 0.412 53.487 53.050 0.043 0.000 0.879 41 N CB 1.018 39.543 38.487 0.063 0.000 1.088 41 N HN 0.678 nan 8.380 nan 0.000 0.450 42 E N 2.352 122.572 120.200 0.033 0.000 2.118 42 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 42 E C 1.597 178.237 176.600 0.066 0.000 0.992 42 E CA 1.584 58.003 56.400 0.032 0.000 0.804 42 E CB -0.085 29.625 29.700 0.017 0.000 0.741 42 E HN 0.736 nan 8.360 nan 0.000 0.458 43 A N 1.210 124.074 122.820 0.073 0.000 1.933 43 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 43 A C 2.100 179.771 177.584 0.145 0.000 1.175 43 A CA 1.207 53.300 52.037 0.093 0.000 0.628 43 A CB -0.245 18.800 19.000 0.075 0.000 0.814 43 A HN 0.121 nan 8.150 nan 0.000 0.444 44 Q N -0.438 119.466 119.800 0.173 0.000 2.123 44 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 44 Q C 2.123 178.349 176.000 0.377 0.000 0.966 44 Q CA 1.181 57.157 55.803 0.288 0.000 0.845 44 Q CB -0.365 28.584 28.738 0.350 0.000 0.907 44 Q HN 0.778 nan 8.270 nan 0.000 0.439 45 I N 0.827 121.544 120.570 0.245 0.000 2.252 45 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 45 I C 2.575 178.931 176.117 0.397 0.000 1.102 45 I CA 1.066 62.528 61.300 0.270 0.000 1.385 45 I CB -0.204 37.856 38.000 0.100 0.000 1.064 45 I HN 0.159 nan 8.210 nan 0.000 0.414 46 K N 1.557 122.104 120.400 0.245 0.000 2.057 46 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 46 K C 2.131 178.904 176.600 0.288 0.000 1.049 46 K CA 1.495 57.915 56.287 0.222 0.000 0.931 46 K CB -0.067 32.507 32.500 0.123 0.000 0.714 46 K HN 0.232 nan 8.250 nan 0.000 0.440 47 I N -0.257 120.472 120.570 0.264 0.000 2.226 47 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 47 I C 2.193 178.460 176.117 0.251 0.000 1.100 47 I CA 1.259 62.686 61.300 0.212 0.000 1.374 47 I CB -0.297 37.805 38.000 0.169 0.000 1.057 47 I HN 0.413 nan 8.210 nan 0.000 0.413 48 W N 1.255 122.680 121.300 0.209 0.000 2.335 48 W HA -0.267 4.393 4.660 -0.000 0.000 0.311 48 W C 2.222 178.798 176.519 0.095 0.000 1.213 48 W CA 1.568 59.017 57.345 0.174 0.000 1.274 48 W CB -0.392 29.266 29.460 0.330 0.000 1.148 48 W HN -0.027 nan 8.180 nan 0.000 0.498 49 F N 0.734 120.905 119.950 0.369 0.000 2.134 49 F HA -0.249 4.278 4.527 0.000 0.000 0.299 49 F C 2.598 178.409 175.800 0.019 0.000 1.097 49 F CA 2.285 60.422 58.000 0.228 0.000 1.264 49 F CB -1.061 38.131 39.000 0.320 0.000 1.001 49 F HN -0.043 nan 8.300 nan 0.000 0.479 50 Q N -0.238 119.684 119.800 0.203 0.000 2.084 50 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 50 Q C 2.013 177.988 176.000 -0.041 0.000 0.978 50 Q CA 1.438 57.295 55.803 0.090 0.000 0.844 50 Q CB -0.275 28.519 28.738 0.094 0.000 0.898 50 Q HN 0.344 nan 8.270 nan 0.000 0.426 51 N N 0.631 119.256 118.700 -0.126 0.000 2.120 51 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 51 N C 1.648 176.932 175.510 -0.377 0.000 1.024 51 N CA 1.415 54.326 53.050 -0.232 0.000 0.852 51 N CB -0.442 37.880 38.487 -0.275 0.000 1.003 51 N HN 0.246 nan 8.380 nan 0.000 0.424 52 A N 1.606 124.040 122.820 -0.643 0.000 1.883 52 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 52 A C 2.166 179.490 177.584 -0.434 0.000 1.186 52 A CA 1.267 52.755 52.037 -0.915 0.000 0.624 52 A CB -0.496 17.424 19.000 -1.800 0.000 0.822 52 A HN 0.247 nan 8.150 nan 0.000 0.444 53 R N -0.692 119.733 120.500 -0.125 0.000 2.241 53 R HA -0.028 4.312 4.340 -0.000 0.000 0.224 53 R C 2.144 178.437 176.300 -0.011 0.000 1.101 53 R CA 0.881 57.013 56.100 0.054 0.000 0.995 53 R CB -0.299 30.026 30.300 0.042 0.000 0.870 53 R HN 0.553 nan 8.270 nan 0.000 0.463 54 A N 1.015 123.791 122.820 -0.075 0.000 1.943 54 A HA 0.027 4.347 4.320 -0.000 0.000 0.213 54 A C 0.851 178.386 177.584 -0.082 0.000 1.181 54 A CA 0.368 52.368 52.037 -0.062 0.000 0.653 54 A CB 0.153 19.113 19.000 -0.067 0.000 0.833 54 A HN 0.090 nan 8.150 nan 0.000 0.451 55 K N 0.000 120.313 120.400 -0.144 0.000 0.000 55 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 55 K CA 0.000 56.203 56.287 -0.140 0.000 0.000 55 K CB 0.000 32.369 32.500 -0.218 0.000 0.000 55 K HN 0.000 nan 8.250 nan 0.000 0.000