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_B DATA FIRST_RESID 7 DATA SEQUENCE AFSSEQLARL KREFNENRYL TERRRQQLSS ELGLNEAQIK IWFQNARAKI 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 0.000 177.717 177.584 0.222 0.000 1.274 7 A CA 0.000 52.073 52.037 0.060 0.000 0.836 7 A CB 0.000 19.005 19.000 0.009 0.000 0.831 8 F N 2.048 122.006 119.950 0.013 0.000 2.623 8 F HA 0.223 4.750 4.527 -0.000 0.000 0.381 8 F C 1.739 177.528 175.800 -0.018 0.000 1.081 8 F CA 0.646 58.638 58.000 -0.013 0.000 1.293 8 F CB -0.136 38.844 39.000 -0.032 0.000 1.006 8 F HN 0.743 nan 8.300 nan 0.000 0.578 9 S N 0.861 116.647 115.700 0.143 0.000 2.608 9 S HA 0.155 4.624 4.470 -0.001 0.000 0.261 9 S C 1.263 175.893 174.600 0.051 0.000 1.314 9 S CA -0.181 58.058 58.200 0.065 0.000 0.992 9 S CB 1.009 64.220 63.200 0.017 0.000 0.935 9 S HN 0.672 nan 8.310 nan 0.000 0.564 10 S N 0.362 116.079 115.700 0.029 0.000 2.402 10 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 10 S C 1.357 175.955 174.600 -0.004 0.000 1.021 10 S CA 1.062 59.273 58.200 0.018 0.000 0.974 10 S CB -0.791 62.417 63.200 0.014 0.000 0.800 10 S HN 0.764 nan 8.310 nan 0.000 0.484 11 E N 1.764 121.955 120.200 -0.016 0.000 2.077 11 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 11 E C 2.400 178.959 176.600 -0.068 0.000 0.989 11 E CA 1.528 57.907 56.400 -0.036 0.000 0.800 11 E CB -0.405 29.273 29.700 -0.036 0.000 0.746 11 E HN 0.705 nan 8.360 nan 0.000 0.452 12 Q N -0.072 119.677 119.800 -0.085 0.000 2.050 12 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 12 Q C 2.267 178.154 176.000 -0.188 0.000 0.980 12 Q CA 1.038 56.740 55.803 -0.168 0.000 0.840 12 Q CB -0.130 28.465 28.738 -0.238 0.000 0.898 12 Q HN 0.280 nan 8.270 nan 0.000 0.424 13 L N 0.070 121.241 121.223 -0.087 0.000 2.056 13 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 13 L C 2.533 179.342 176.870 -0.101 0.000 1.078 13 L CA 0.850 55.637 54.840 -0.087 0.000 0.749 13 L CB -0.655 41.430 42.059 0.044 0.000 0.901 13 L HN 0.232 nan 8.230 nan 0.000 0.433 14 A N 0.406 123.192 122.820 -0.056 0.000 1.883 14 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 14 A C 2.337 179.887 177.584 -0.057 0.000 1.186 14 A CA 2.168 54.183 52.037 -0.036 0.000 0.624 14 A CB -0.550 18.438 19.000 -0.021 0.000 0.822 14 A HN 0.309 nan 8.150 nan 0.000 0.444 15 R N -0.033 120.414 120.500 -0.087 0.000 2.080 15 R HA -0.056 4.283 4.340 -0.001 0.000 0.236 15 R C 1.981 178.209 176.300 -0.120 0.000 1.137 15 R CA 1.942 57.992 56.100 -0.084 0.000 0.943 15 R CB -0.944 29.298 30.300 -0.096 0.000 0.846 15 R HN 0.499 nan 8.270 nan 0.000 0.431 16 L N 0.360 121.411 121.223 -0.286 0.000 2.012 16 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 16 L C 2.488 179.172 176.870 -0.310 0.000 1.073 16 L CA 1.920 56.442 54.840 -0.529 0.000 0.748 16 L CB -0.435 40.819 42.059 -1.342 0.000 0.891 16 L HN 0.239 nan 8.230 nan 0.000 0.431 17 K N -0.413 119.901 120.400 -0.143 0.000 2.026 17 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 17 K C 2.256 178.945 176.600 0.149 0.000 1.048 17 K CA 1.451 57.813 56.287 0.125 0.000 0.929 17 K CB -0.209 32.358 32.500 0.112 0.000 0.713 17 K HN 0.188 nan 8.250 nan 0.000 0.439 18 R N 1.271 121.816 120.500 0.074 0.000 2.073 18 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 18 R C 1.874 178.243 176.300 0.114 0.000 1.134 18 R CA 1.485 57.634 56.100 0.081 0.000 0.952 18 R CB 0.033 30.359 30.300 0.044 0.000 0.850 18 R HN 0.136 nan 8.270 nan 0.000 0.433 19 E N 0.025 120.304 120.200 0.132 0.000 2.077 19 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 19 E C 1.746 178.526 176.600 0.300 0.000 0.989 19 E CA 1.119 57.647 56.400 0.213 0.000 0.800 19 E CB -0.338 29.534 29.700 0.286 0.000 0.746 19 E HN 0.347 nan 8.360 nan 0.000 0.452 20 F N 2.686 122.710 119.950 0.124 0.000 2.134 20 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 20 F C 1.842 177.688 175.800 0.078 0.000 1.097 20 F CA 1.213 59.260 58.000 0.079 0.000 1.264 20 F CB -0.108 38.881 39.000 -0.018 0.000 1.001 20 F HN -0.056 nan 8.300 nan 0.000 0.479 21 N N 0.612 119.389 118.700 0.129 0.000 2.309 21 N HA -0.146 4.593 4.740 -0.001 0.000 0.182 21 N C 1.663 177.154 175.510 -0.032 0.000 1.018 21 N CA 1.446 54.507 53.050 0.018 0.000 0.876 21 N CB -0.362 38.177 38.487 0.087 0.000 0.972 21 N HN 0.530 nan 8.380 nan 0.000 0.434 22 E N -0.182 120.026 120.200 0.014 0.000 2.112 22 E HA -0.016 4.334 4.350 -0.001 0.000 0.190 22 E C 0.073 176.668 176.600 -0.009 0.000 0.979 22 E CA 0.511 56.919 56.400 0.014 0.000 0.814 22 E CB 0.125 29.852 29.700 0.045 0.000 0.762 22 E HN 0.161 nan 8.360 nan 0.000 0.460 23 N N -1.813 116.875 118.700 -0.020 0.000 2.600 23 N HA 0.139 4.878 4.740 -0.001 0.000 0.272 23 N C -0.269 175.199 175.510 -0.070 0.000 1.095 23 N CA 0.072 53.108 53.050 -0.024 0.000 0.993 23 N CB 0.872 39.392 38.487 0.056 0.000 1.603 23 N HN -0.075 nan 8.380 nan 0.000 0.526 24 R N 1.998 122.297 120.500 -0.334 0.000 2.299 24 R HA 0.213 4.552 4.340 -0.001 0.000 0.197 24 R C -0.163 175.987 176.300 -0.250 0.000 0.971 24 R CA 1.019 56.767 56.100 -0.586 0.000 1.030 24 R CB -0.933 28.788 30.300 -0.964 0.000 0.932 24 R HN 0.575 nan 8.270 nan 0.000 0.477 25 Y N -1.056 119.316 120.300 0.120 0.000 2.446 25 Y HA 0.613 5.163 4.550 -0.001 0.000 0.338 25 Y C 0.218 176.077 175.900 -0.068 0.000 1.055 25 Y CA -1.180 56.960 58.100 0.067 0.000 1.101 25 Y CB 2.029 40.505 38.460 0.026 0.000 1.221 25 Y HN -0.036 nan 8.280 nan 0.000 0.460 26 L N 2.647 123.876 121.223 0.011 0.000 2.317 26 L HA 0.533 4.873 4.340 -0.001 0.000 0.281 26 L C 0.075 176.913 176.870 -0.052 0.000 1.024 26 L CA -0.654 54.083 54.840 -0.171 0.000 0.810 26 L CB 1.895 43.775 42.059 -0.298 0.000 1.240 26 L HN 0.775 nan 8.230 nan 0.000 0.427 27 T N -2.394 112.123 114.554 -0.062 0.000 2.948 27 T HA 0.214 4.564 4.350 -0.001 0.000 0.285 27 T C 0.780 175.453 174.700 -0.045 0.000 1.019 27 T CA -0.683 61.396 62.100 -0.035 0.000 1.013 27 T CB 1.872 70.726 68.868 -0.024 0.000 1.117 27 T HN 0.710 nan 8.240 nan 0.000 0.533 28 E N 0.355 120.538 120.200 -0.028 0.000 2.058 28 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 28 E C 2.649 179.231 176.600 -0.029 0.000 0.997 28 E CA 1.645 58.030 56.400 -0.025 0.000 0.801 28 E CB -0.410 29.281 29.700 -0.015 0.000 0.746 28 E HN 0.713 nan 8.360 nan 0.000 0.450 29 R N 1.246 121.730 120.500 -0.026 0.000 2.096 29 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 29 R C 2.198 178.479 176.300 -0.032 0.000 1.127 29 R CA 1.809 57.894 56.100 -0.024 0.000 0.968 29 R CB -1.214 29.075 30.300 -0.018 0.000 0.861 29 R HN 0.251 nan 8.270 nan 0.000 0.440 30 R N -0.255 120.218 120.500 -0.044 0.000 2.090 30 R HA -0.015 4.325 4.340 -0.001 0.000 0.228 30 R C 2.625 178.880 176.300 -0.075 0.000 1.110 30 R CA 1.270 57.336 56.100 -0.057 0.000 0.973 30 R CB -0.255 30.001 30.300 -0.074 0.000 0.869 30 R HN 0.518 nan 8.270 nan 0.000 0.440 31 R N 0.572 121.018 120.500 -0.090 0.000 2.083 31 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 31 R C 2.133 178.408 176.300 -0.042 0.000 1.137 31 R CA 2.072 58.124 56.100 -0.079 0.000 0.951 31 R CB -0.122 30.140 30.300 -0.064 0.000 0.851 31 R HN 0.363 nan 8.270 nan 0.000 0.434 32 Q N -0.096 119.684 119.800 -0.034 0.000 2.084 32 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 32 Q C 2.230 178.214 176.000 -0.026 0.000 0.978 32 Q CA 1.877 57.665 55.803 -0.024 0.000 0.844 32 Q CB -0.121 28.605 28.738 -0.020 0.000 0.898 32 Q HN 0.492 nan 8.270 nan 0.000 0.426 33 Q N 0.687 120.470 119.800 -0.027 0.000 2.084 33 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 33 Q C 2.060 178.043 176.000 -0.029 0.000 0.978 33 Q CA 1.027 56.816 55.803 -0.025 0.000 0.844 33 Q CB -0.010 28.716 28.738 -0.020 0.000 0.898 33 Q HN 0.391 nan 8.270 nan 0.000 0.426 34 L N -0.007 121.198 121.223 -0.030 0.000 2.056 34 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 34 L C 2.735 179.573 176.870 -0.052 0.000 1.078 34 L CA 1.193 56.012 54.840 -0.034 0.000 0.749 34 L CB -0.492 41.560 42.059 -0.011 0.000 0.901 34 L HN 0.246 nan 8.230 nan 0.000 0.433 35 S N -0.647 115.027 115.700 -0.043 0.000 2.356 35 S HA -0.197 4.273 4.470 -0.001 0.000 0.223 35 S C 2.213 176.783 174.600 -0.049 0.000 1.032 35 S CA 1.886 60.057 58.200 -0.048 0.000 1.005 35 S CB -0.110 63.073 63.200 -0.029 0.000 0.867 35 S HN 0.426 nan 8.310 nan 0.000 0.449 36 S N 1.143 116.820 115.700 -0.038 0.000 2.356 36 S HA -0.085 4.385 4.470 -0.001 0.000 0.223 36 S C 1.793 176.368 174.600 -0.041 0.000 1.032 36 S CA 1.428 59.607 58.200 -0.034 0.000 1.005 36 S CB -0.442 62.742 63.200 -0.026 0.000 0.867 36 S HN 0.638 nan 8.310 nan 0.000 0.449 37 E N 0.351 120.524 120.200 -0.045 0.000 2.299 37 E HA 0.129 4.479 4.350 -0.001 0.000 0.193 37 E C 1.486 178.046 176.600 -0.067 0.000 0.998 37 E CA 0.387 56.759 56.400 -0.047 0.000 0.851 37 E CB 0.013 29.689 29.700 -0.040 0.000 0.795 37 E HN 0.409 nan 8.360 nan 0.000 0.492 38 L N -1.004 120.166 121.223 -0.089 0.000 2.590 38 L HA 0.237 4.577 4.340 -0.001 0.000 0.227 38 L C 1.330 178.121 176.870 -0.132 0.000 1.099 38 L CA 0.300 55.062 54.840 -0.130 0.000 0.872 38 L CB 0.341 42.285 42.059 -0.190 0.000 1.088 38 L HN 0.235 nan 8.230 nan 0.000 0.479 39 G N 1.180 109.920 108.800 -0.100 0.000 2.153 39 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 39 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 39 G C 0.084 174.920 174.900 -0.105 0.000 0.994 39 G CA 0.143 45.192 45.100 -0.085 0.000 0.698 39 G HN 0.227 nan 8.290 nan 0.000 0.521 40 L N 0.316 121.454 121.223 -0.141 0.000 2.352 40 L HA 0.509 4.848 4.340 -0.001 0.000 0.269 40 L C 0.752 177.579 176.870 -0.072 0.000 1.034 40 L CA -1.075 53.674 54.840 -0.152 0.000 0.806 40 L CB 1.162 43.046 42.059 -0.292 0.000 1.244 40 L HN 0.386 nan 8.230 nan 0.000 0.447 41 N N -0.475 118.208 118.700 -0.028 0.000 2.424 41 N HA 0.046 4.786 4.740 -0.001 0.000 0.257 41 N C 0.349 175.869 175.510 0.017 0.000 1.250 41 N CA -0.426 52.624 53.050 0.001 0.000 0.946 41 N CB 0.532 39.032 38.487 0.020 0.000 1.175 41 N HN 0.560 nan 8.380 nan 0.000 0.477 42 E N -0.149 120.064 120.200 0.020 0.000 2.118 42 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 42 E C 1.696 178.333 176.600 0.061 0.000 0.992 42 E CA 1.606 58.024 56.400 0.030 0.000 0.804 42 E CB -0.282 29.429 29.700 0.019 0.000 0.741 42 E HN 0.745 nan 8.360 nan 0.000 0.458 43 A N 1.156 124.016 122.820 0.066 0.000 1.902 43 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 43 A C 2.030 179.695 177.584 0.135 0.000 1.181 43 A CA 1.430 53.520 52.037 0.088 0.000 0.623 43 A CB -0.403 18.641 19.000 0.074 0.000 0.818 43 A HN 0.193 nan 8.150 nan 0.000 0.443 44 Q N -0.654 119.233 119.800 0.146 0.000 2.119 44 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 44 Q C 1.957 178.135 176.000 0.297 0.000 0.972 44 Q CA 1.151 57.097 55.803 0.238 0.000 0.847 44 Q CB -0.231 28.641 28.738 0.222 0.000 0.903 44 Q HN 0.605 nan 8.270 nan 0.000 0.433 45 I N 1.170 121.860 120.570 0.201 0.000 2.202 45 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 45 I C 2.053 178.403 176.117 0.389 0.000 1.091 45 I CA 1.502 62.964 61.300 0.269 0.000 1.368 45 I CB -0.926 37.154 38.000 0.134 0.000 1.058 45 I HN 0.199 nan 8.210 nan 0.000 0.410 46 K N 0.736 121.281 120.400 0.242 0.000 2.032 46 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 46 K C 2.163 178.930 176.600 0.279 0.000 1.048 46 K CA 1.417 57.838 56.287 0.224 0.000 0.927 46 K CB -0.224 32.356 32.500 0.133 0.000 0.712 46 K HN 0.263 nan 8.250 nan 0.000 0.441 47 I N -0.634 120.083 120.570 0.245 0.000 2.226 47 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 47 I C 2.300 178.544 176.117 0.212 0.000 1.100 47 I CA 1.199 62.615 61.300 0.194 0.000 1.374 47 I CB -0.277 37.821 38.000 0.163 0.000 1.057 47 I HN 0.348 nan 8.210 nan 0.000 0.413 48 W N 1.182 122.584 121.300 0.171 0.000 2.358 48 W HA -0.248 4.412 4.660 -0.000 0.000 0.303 48 W C 2.196 178.725 176.519 0.016 0.000 1.208 48 W CA 1.507 58.917 57.345 0.107 0.000 1.274 48 W CB -0.314 29.276 29.460 0.216 0.000 1.138 48 W HN -0.034 nan 8.180 nan 0.000 0.515 49 F N 0.519 120.670 119.950 0.334 0.000 2.146 49 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 49 F C 2.778 178.593 175.800 0.025 0.000 1.096 49 F CA 2.261 60.395 58.000 0.223 0.000 1.275 49 F CB -1.213 37.981 39.000 0.323 0.000 1.008 49 F HN -0.025 nan 8.300 nan 0.000 0.480 50 Q N 0.465 120.384 119.800 0.199 0.000 2.061 50 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 50 Q C 1.954 177.917 176.000 -0.061 0.000 0.984 50 Q CA 2.015 57.869 55.803 0.085 0.000 0.846 50 Q CB -0.163 28.623 28.738 0.081 0.000 0.902 50 Q HN 0.314 nan 8.270 nan 0.000 0.421 51 N N 0.415 119.010 118.700 -0.176 0.000 2.120 51 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 51 N C 1.623 176.860 175.510 -0.454 0.000 1.024 51 N CA 1.422 54.294 53.050 -0.298 0.000 0.852 51 N CB -0.557 37.707 38.487 -0.372 0.000 1.003 51 N HN 0.387 nan 8.380 nan 0.000 0.424 52 A N 1.396 123.762 122.820 -0.757 0.000 1.933 52 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 52 A C 2.276 179.533 177.584 -0.545 0.000 1.175 52 A CA 1.075 52.478 52.037 -1.057 0.000 0.628 52 A CB -0.357 17.408 19.000 -2.059 0.000 0.814 52 A HN 0.204 nan 8.150 nan 0.000 0.444 53 R N -0.693 119.700 120.500 -0.178 0.000 2.075 53 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 53 R C 2.362 178.658 176.300 -0.006 0.000 1.126 53 R CA 1.066 57.215 56.100 0.082 0.000 0.963 53 R CB -0.410 29.957 30.300 0.113 0.000 0.858 53 R HN 0.491 nan 8.270 nan 0.000 0.435 54 A N 1.944 124.723 122.820 -0.067 0.000 2.125 54 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 54 A C 1.744 179.282 177.584 -0.076 0.000 1.156 54 A CA 1.495 53.497 52.037 -0.058 0.000 0.671 54 A CB -0.203 18.754 19.000 -0.071 0.000 0.794 54 A HN 0.399 nan 8.150 nan 0.000 0.459 55 K N -0.401 119.928 120.400 -0.118 0.000 2.391 55 K HA 0.266 4.586 4.320 -0.001 0.000 0.197 55 K C 0.871 177.431 176.600 -0.066 0.000 1.087 55 K CA 0.129 56.353 56.287 -0.106 0.000 1.012 55 K CB -0.563 31.845 32.500 -0.153 0.000 0.925 55 K HN 0.572 nan 8.250 nan 0.000 0.547 56 I N 0.000 120.549 120.570 -0.035 0.000 0.000 56 I HA 0.000 4.170 4.170 -0.001 0.000 0.000 56 I CA 0.000 61.317 61.300 0.029 0.000 0.000 56 I CB 0.000 38.083 38.000 0.138 0.000 0.000 56 I HN 0.000 nan 8.210 nan 0.000 0.000