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 1ifl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEPNAATNYA TEAMDSLKTQ AIDLISQTWP VVTTVVVAGL VIRLFKKFSS DATA SEQUENCE KAV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 E N 0.845 121.057 120.200 0.020 0.000 2.011 2 E HA -0.013 4.340 4.350 0.006 0.000 0.191 2 E C -0.870 175.747 176.600 0.028 0.000 0.980 2 E CA 1.073 57.487 56.400 0.024 0.000 0.814 2 E CB -0.583 29.128 29.700 0.018 0.000 0.775 2 E HN 0.567 nan 8.360 nan 0.000 0.454 3 P HA -0.127 nan 4.420 nan 0.000 0.222 3 P C 0.584 177.898 177.300 0.023 0.000 1.147 3 P CA 1.120 64.234 63.100 0.023 0.000 0.790 3 P CB 0.065 31.775 31.700 0.017 0.000 0.780 4 N N 0.535 119.246 118.700 0.018 0.000 2.080 4 N HA -0.101 4.642 4.740 0.006 0.000 0.189 4 N C 1.965 177.482 175.510 0.012 0.000 1.036 4 N CA 1.614 54.670 53.050 0.011 0.000 0.846 4 N CB -0.534 37.955 38.487 0.004 0.000 1.015 4 N HN 0.109 nan 8.380 nan 0.000 0.423 5 A N 1.415 124.251 122.820 0.026 0.000 1.933 5 A HA -0.003 4.320 4.320 0.006 0.000 0.218 5 A C 2.408 180.064 177.584 0.119 0.000 1.175 5 A CA 1.805 53.871 52.037 0.048 0.000 0.628 5 A CB -0.737 18.307 19.000 0.074 0.000 0.814 5 A HN 0.351 nan 8.150 nan 0.000 0.444 6 A N -0.832 122.055 122.820 0.113 0.000 1.883 6 A HA -0.147 4.177 4.320 0.006 0.000 0.217 6 A C 2.259 179.903 177.584 0.101 0.000 1.186 6 A CA 2.382 54.492 52.037 0.122 0.000 0.624 6 A CB -1.344 17.700 19.000 0.073 0.000 0.822 6 A HN 0.435 nan 8.150 nan 0.000 0.444 7 T N 0.165 114.751 114.554 0.055 0.000 2.962 7 T HA -0.091 4.263 4.350 0.006 0.000 0.270 7 T C 1.585 176.291 174.700 0.010 0.000 1.088 7 T CA 1.441 63.560 62.100 0.033 0.000 1.127 7 T CB -0.479 68.401 68.868 0.019 0.000 0.883 7 T HN 0.665 nan 8.240 nan 0.000 0.493 8 N N 0.551 119.238 118.700 -0.023 0.000 2.058 8 N HA -0.070 4.673 4.740 0.006 0.000 0.191 8 N C 1.440 176.864 175.510 -0.143 0.000 1.037 8 N CA 1.272 54.254 53.050 -0.114 0.000 0.848 8 N CB -0.340 38.024 38.487 -0.204 0.000 1.021 8 N HN 0.410 nan 8.380 nan 0.000 0.422 9 Y N 0.952 121.253 120.300 0.002 0.000 2.181 9 Y HA -0.076 4.478 4.550 0.006 0.000 0.288 9 Y C 2.436 178.337 175.900 0.002 0.000 1.146 9 Y CA 1.055 59.156 58.100 0.002 0.000 1.164 9 Y CB -0.739 37.722 38.460 0.001 0.000 0.982 9 Y HN 0.070 nan 8.280 nan 0.000 0.515 10 A N -0.217 122.690 122.820 0.146 0.000 1.883 10 A HA -0.237 4.087 4.320 0.006 0.000 0.217 10 A C 2.288 179.900 177.584 0.047 0.000 1.186 10 A CA 2.468 54.552 52.037 0.079 0.000 0.624 10 A CB -1.357 17.679 19.000 0.059 0.000 0.822 10 A HN 0.447 nan 8.150 nan 0.000 0.444 11 T N 0.034 114.605 114.554 0.028 0.000 2.759 11 T HA -0.164 4.189 4.350 0.006 0.000 0.269 11 T C 1.703 176.409 174.700 0.010 0.000 1.042 11 T CA 1.714 63.821 62.100 0.011 0.000 1.140 11 T CB -0.306 68.560 68.868 -0.004 0.000 0.864 11 T HN 0.684 nan 8.240 nan 0.000 0.455 12 E N 1.193 121.400 120.200 0.011 0.000 2.038 12 E HA -0.104 4.250 4.350 0.006 0.000 0.195 12 E C 2.580 179.200 176.600 0.033 0.000 1.000 12 E CA 1.169 57.579 56.400 0.018 0.000 0.803 12 E CB -0.271 29.442 29.700 0.021 0.000 0.750 12 E HN 0.490 nan 8.360 nan 0.000 0.448 13 A N 0.703 123.552 122.820 0.049 0.000 2.019 13 A HA -0.165 4.158 4.320 0.006 0.000 0.219 13 A C 2.104 179.703 177.584 0.026 0.000 1.164 13 A CA 1.236 53.296 52.037 0.038 0.000 0.644 13 A CB -0.436 18.589 19.000 0.043 0.000 0.805 13 A HN 0.157 nan 8.150 nan 0.000 0.449 14 M N -0.619 118.995 119.600 0.024 0.000 2.175 14 M HA -0.139 4.344 4.480 0.006 0.000 0.264 14 M C 1.359 177.667 176.300 0.015 0.000 1.063 14 M CA 1.581 56.892 55.300 0.018 0.000 1.119 14 M CB -0.348 32.262 32.600 0.017 0.000 1.377 14 M HN 0.381 nan 8.290 nan 0.000 0.415 15 D N -0.486 119.923 120.400 0.014 0.000 2.194 15 D HA -0.052 4.591 4.640 0.006 0.000 0.204 15 D C 2.012 178.320 176.300 0.013 0.000 0.964 15 D CA 1.068 55.076 54.000 0.012 0.000 0.846 15 D CB 0.042 40.847 40.800 0.008 0.000 0.962 15 D HN 0.262 nan 8.370 nan 0.000 0.490 16 S N 0.984 116.693 115.700 0.015 0.000 2.382 16 S HA -0.081 4.392 4.470 0.006 0.000 0.228 16 S C 2.221 176.828 174.600 0.012 0.000 1.027 16 S CA 0.504 58.713 58.200 0.014 0.000 0.991 16 S CB -0.154 63.056 63.200 0.016 0.000 0.823 16 S HN 0.235 nan 8.310 nan 0.000 0.469 17 L N 1.191 122.421 121.223 0.011 0.000 2.141 17 L HA -0.092 4.251 4.340 0.006 0.000 0.209 17 L C 2.536 179.411 176.870 0.008 0.000 1.094 17 L CA 1.104 55.949 54.840 0.008 0.000 0.763 17 L CB -0.337 41.727 42.059 0.008 0.000 0.908 17 L HN 0.264 nan 8.230 nan 0.000 0.437 18 K N -0.272 120.135 120.400 0.012 0.000 2.001 18 K HA -0.158 4.166 4.320 0.006 0.000 0.208 18 K C 2.022 178.634 176.600 0.019 0.000 1.048 18 K CA 1.908 58.204 56.287 0.016 0.000 0.932 18 K CB -0.052 32.459 32.500 0.018 0.000 0.715 18 K HN 0.216 nan 8.250 nan 0.000 0.437 19 T N 1.715 116.280 114.554 0.018 0.000 2.684 19 T HA -0.135 4.219 4.350 0.006 0.000 0.267 19 T C 1.812 176.521 174.700 0.016 0.000 1.036 19 T CA 1.168 63.280 62.100 0.021 0.000 1.148 19 T CB -0.160 68.720 68.868 0.019 0.000 0.863 19 T HN 0.281 nan 8.240 nan 0.000 0.436 20 Q N 0.846 120.651 119.800 0.008 0.000 2.167 20 Q HA 0.127 4.470 4.340 0.006 0.000 0.202 20 Q C 2.689 178.681 176.000 -0.013 0.000 0.970 20 Q CA 1.263 57.065 55.803 -0.001 0.000 0.855 20 Q CB -0.721 28.016 28.738 -0.002 0.000 0.911 20 Q HN 0.599 nan 8.270 nan 0.000 0.438 21 A N 1.082 123.895 122.820 -0.012 0.000 1.933 21 A HA -0.143 4.180 4.320 0.006 0.000 0.218 21 A C 2.182 179.745 177.584 -0.034 0.000 1.175 21 A CA 1.064 53.085 52.037 -0.026 0.000 0.628 21 A CB -0.660 18.330 19.000 -0.017 0.000 0.814 21 A HN 0.318 nan 8.150 nan 0.000 0.444 22 I N 0.076 120.648 120.570 0.003 0.000 2.264 22 I HA -0.266 3.907 4.170 0.006 0.000 0.248 22 I C 1.897 178.022 176.117 0.013 0.000 1.111 22 I CA 1.542 62.863 61.300 0.035 0.000 1.382 22 I CB -0.515 37.538 38.000 0.087 0.000 1.060 22 I HN 0.316 nan 8.210 nan 0.000 0.418 23 D N 1.045 121.447 120.400 0.003 0.000 2.097 23 D HA -0.145 4.499 4.640 0.006 0.000 0.195 23 D C 2.386 178.650 176.300 -0.059 0.000 0.989 23 D CA 1.399 55.393 54.000 -0.009 0.000 0.827 23 D CB -0.162 40.638 40.800 0.000 0.000 0.966 23 D HN 0.349 nan 8.370 nan 0.000 0.456 24 L N 1.280 122.453 121.223 -0.082 0.000 2.012 24 L HA -0.155 4.189 4.340 0.006 0.000 0.210 24 L C 2.816 179.551 176.870 -0.224 0.000 1.073 24 L CA 0.920 55.688 54.840 -0.120 0.000 0.748 24 L CB -0.816 41.186 42.059 -0.095 0.000 0.891 24 L HN 0.101 nan 8.230 nan 0.000 0.431 25 I N -2.906 117.471 120.570 -0.321 0.000 2.335 25 I HA -0.205 3.969 4.170 0.006 0.000 0.251 25 I C 2.434 177.929 176.117 -1.038 0.000 1.129 25 I CA 1.421 62.306 61.300 -0.691 0.000 1.402 25 I CB -0.510 37.056 38.000 -0.725 0.000 1.069 25 I HN 0.061 nan 8.210 nan 0.000 0.424 26 S N 0.779 116.205 115.700 -0.457 0.000 2.419 26 S HA -0.169 4.304 4.470 0.006 0.000 0.233 26 S C 1.888 176.465 174.600 -0.038 0.000 1.016 26 S CA 1.480 59.651 58.200 -0.049 0.000 0.974 26 S CB -0.264 63.028 63.200 0.154 0.000 0.786 26 S HN 0.557 nan 8.310 nan 0.000 0.492 27 Q N 0.833 120.567 119.800 -0.110 0.000 2.172 27 Q HA -0.028 4.316 4.340 0.006 0.000 0.200 27 Q C 2.313 178.240 176.000 -0.123 0.000 0.964 27 Q CA 1.582 57.335 55.803 -0.083 0.000 0.855 27 Q CB -0.837 27.860 28.738 -0.068 0.000 0.918 27 Q HN 0.592 nan 8.270 nan 0.000 0.444 28 T N -0.607 113.790 114.554 -0.262 0.000 2.746 28 T HA -0.172 4.182 4.350 0.006 0.000 0.267 28 T C 1.131 175.715 174.700 -0.194 0.000 1.039 28 T CA 1.166 63.092 62.100 -0.290 0.000 1.142 28 T CB -0.358 68.276 68.868 -0.391 0.000 0.866 28 T HN 0.331 nan 8.240 nan 0.000 0.444 29 W N 1.496 122.799 121.300 0.004 0.000 2.332 29 W HA 0.027 4.690 4.660 0.005 0.000 0.321 29 W C -0.724 175.798 176.519 0.005 0.000 1.219 29 W CA 0.527 57.875 57.345 0.004 0.000 1.277 29 W CB -2.443 27.020 29.460 0.004 0.000 1.161 29 W HN 0.316 nan 8.180 nan 0.000 0.476 30 P HA -0.153 nan 4.420 nan 0.000 0.218 30 P C 1.864 179.206 177.300 0.069 0.000 1.146 30 P CA 1.636 64.801 63.100 0.109 0.000 0.813 30 P CB -0.195 31.556 31.700 0.084 0.000 0.778 31 V N -0.764 119.178 119.914 0.047 0.000 2.307 31 V HA -0.173 3.950 4.120 0.006 0.000 0.245 31 V C 2.394 178.511 176.094 0.039 0.000 1.045 31 V CA 1.672 63.988 62.300 0.027 0.000 1.024 31 V CB -1.225 30.597 31.823 -0.001 0.000 0.651 31 V HN -0.034 nan 8.190 nan 0.000 0.449 32 V N 1.236 121.184 119.914 0.057 0.000 2.594 32 V HA -0.241 3.883 4.120 0.006 0.000 0.253 32 V C 2.867 179.008 176.094 0.079 0.000 1.069 32 V CA 2.314 64.657 62.300 0.073 0.000 1.082 32 V CB -1.254 30.621 31.823 0.087 0.000 0.680 32 V HN 0.857 nan 8.190 nan 0.000 0.469 33 T N -0.656 113.953 114.554 0.092 0.000 2.720 33 T HA -0.268 4.085 4.350 0.006 0.000 0.268 33 T C 1.981 176.712 174.700 0.052 0.000 1.037 33 T CA 2.295 64.438 62.100 0.071 0.000 1.144 33 T CB -0.957 67.956 68.868 0.075 0.000 0.864 33 T HN 0.630 nan 8.240 nan 0.000 0.444 34 T N 0.478 115.060 114.554 0.047 0.000 2.788 34 T HA -0.051 4.302 4.350 0.006 0.000 0.268 34 T C 2.020 176.740 174.700 0.034 0.000 1.044 34 T CA 1.170 63.292 62.100 0.037 0.000 1.139 34 T CB -1.144 67.743 68.868 0.031 0.000 0.867 34 T HN 0.291 nan 8.240 nan 0.000 0.454 35 V N 1.666 121.601 119.914 0.035 0.000 2.332 35 V HA -0.146 3.978 4.120 0.006 0.000 0.248 35 V C 2.935 179.051 176.094 0.036 0.000 1.055 35 V CA 1.578 63.898 62.300 0.033 0.000 1.038 35 V CB -0.818 31.023 31.823 0.030 0.000 0.651 35 V HN 0.440 nan 8.190 nan 0.000 0.450 36 V N -0.223 119.715 119.914 0.040 0.000 2.759 36 V HA -0.172 3.951 4.120 0.006 0.000 0.256 36 V C 2.361 178.477 176.094 0.038 0.000 1.080 36 V CA 1.416 63.739 62.300 0.038 0.000 1.101 36 V CB -0.450 31.396 31.823 0.038 0.000 0.698 36 V HN 0.438 nan 8.190 nan 0.000 0.477 37 V N 0.706 120.642 119.914 0.038 0.000 2.343 37 V HA -0.240 3.884 4.120 0.006 0.000 0.247 37 V C 2.768 178.889 176.094 0.045 0.000 1.051 37 V CA 1.987 64.311 62.300 0.039 0.000 1.036 37 V CB -1.224 30.621 31.823 0.037 0.000 0.654 37 V HN 0.552 nan 8.190 nan 0.000 0.451 38 A N 0.724 123.569 122.820 0.041 0.000 1.908 38 A HA -0.101 4.222 4.320 0.006 0.000 0.218 38 A C 2.416 180.030 177.584 0.050 0.000 1.181 38 A CA 2.034 54.097 52.037 0.044 0.000 0.627 38 A CB -1.236 17.783 19.000 0.032 0.000 0.818 38 A HN 0.530 nan 8.150 nan 0.000 0.445 39 G N -0.251 108.576 108.800 0.044 0.000 2.421 39 G HA2 -0.143 3.821 3.960 0.006 0.000 0.216 39 G HA3 -0.143 3.821 3.960 0.006 0.000 0.216 39 G C 1.562 176.492 174.900 0.051 0.000 1.171 39 G CA 1.059 46.186 45.100 0.045 0.000 0.775 39 G HN 0.431 nan 8.290 nan 0.000 0.543 40 L N 0.160 121.411 121.223 0.047 0.000 2.109 40 L HA -0.028 4.315 4.340 0.006 0.000 0.207 40 L C 2.977 179.881 176.870 0.057 0.000 1.086 40 L CA 0.294 55.162 54.840 0.045 0.000 0.760 40 L CB -0.367 41.712 42.059 0.033 0.000 0.910 40 L HN 0.095 nan 8.230 nan 0.000 0.437 41 V N 0.050 120.007 119.914 0.072 0.000 2.283 41 V HA -0.250 3.873 4.120 0.006 0.000 0.243 41 V C 2.304 178.520 176.094 0.204 0.000 1.039 41 V CA 1.683 64.046 62.300 0.106 0.000 1.016 41 V CB -0.313 31.578 31.823 0.113 0.000 0.650 41 V HN 0.264 nan 8.190 nan 0.000 0.449 42 I N -0.297 120.382 120.570 0.183 0.000 2.163 42 I HA -0.219 3.954 4.170 0.006 0.000 0.243 42 I C 2.748 178.971 176.117 0.177 0.000 1.085 42 I CA 1.424 62.838 61.300 0.190 0.000 1.347 42 I CB -0.434 37.623 38.000 0.096 0.000 1.044 42 I HN 0.192 nan 8.210 nan 0.000 0.408 43 R N 0.582 121.153 120.500 0.118 0.000 2.148 43 R HA -0.034 4.310 4.340 0.006 0.000 0.227 43 R C 2.203 178.567 176.300 0.106 0.000 1.103 43 R CA 1.060 57.220 56.100 0.101 0.000 0.983 43 R CB -0.801 29.539 30.300 0.068 0.000 0.874 43 R HN 0.420 nan 8.270 nan 0.000 0.451 44 L N -0.528 120.752 121.223 0.095 0.000 2.083 44 L HA -0.128 4.216 4.340 0.006 0.000 0.209 44 L C 2.146 179.113 176.870 0.162 0.000 1.083 44 L CA 1.105 55.999 54.840 0.090 0.000 0.752 44 L CB -0.497 41.582 42.059 0.034 0.000 0.899 44 L HN -0.009 nan 8.230 nan 0.000 0.433 45 F N 0.539 120.559 119.950 0.118 0.000 2.126 45 F HA -0.235 4.293 4.527 0.003 0.000 0.299 45 F C 2.554 178.422 175.800 0.113 0.000 1.096 45 F CA 1.327 59.345 58.000 0.030 0.000 1.255 45 F CB -0.417 38.517 39.000 -0.109 0.000 0.997 45 F HN -0.076 nan 8.300 nan 0.000 0.479 46 K N 0.423 120.979 120.400 0.259 0.000 2.152 46 K HA -0.157 4.166 4.320 0.006 0.000 0.206 46 K C 1.904 178.598 176.600 0.157 0.000 1.048 46 K CA 1.045 57.436 56.287 0.173 0.000 0.933 46 K CB -0.439 32.130 32.500 0.115 0.000 0.721 46 K HN 0.234 nan 8.250 nan 0.000 0.447 47 K N 0.232 120.726 120.400 0.156 0.000 2.097 47 K HA -0.082 4.241 4.320 0.006 0.000 0.206 47 K C 2.220 178.887 176.600 0.113 0.000 1.049 47 K CA 1.015 57.364 56.287 0.103 0.000 0.933 47 K CB -0.562 31.964 32.500 0.044 0.000 0.717 47 K HN 0.103 nan 8.250 nan 0.000 0.442 48 F N 1.987 121.940 119.950 0.005 0.000 2.069 48 F HA -0.218 4.311 4.527 0.004 0.000 0.298 48 F C 2.658 178.486 175.800 0.047 0.000 1.113 48 F CA 1.512 59.525 58.000 0.022 0.000 1.214 48 F CB -0.764 38.265 39.000 0.047 0.000 0.978 48 F HN -0.043 nan 8.300 nan 0.000 0.474 49 S N -0.610 115.250 115.700 0.267 0.000 2.356 49 S HA -0.172 4.301 4.470 0.006 0.000 0.223 49 S C 2.261 176.919 174.600 0.098 0.000 1.032 49 S CA 1.456 59.750 58.200 0.157 0.000 1.005 49 S CB -0.581 62.696 63.200 0.129 0.000 0.867 49 S HN 0.275 nan 8.310 nan 0.000 0.449 50 S N 1.478 117.229 115.700 0.084 0.000 2.370 50 S HA -0.082 4.392 4.470 0.006 0.000 0.226 50 S C 1.932 176.550 174.600 0.030 0.000 1.033 50 S CA 1.029 59.259 58.200 0.050 0.000 1.011 50 S CB -0.217 63.009 63.200 0.044 0.000 0.852 50 S HN 0.349 nan 8.310 nan 0.000 0.457 51 K N 1.908 122.319 120.400 0.019 0.000 2.097 51 K HA 0.117 4.440 4.320 0.006 0.000 0.205 51 K C 2.204 178.802 176.600 -0.005 0.000 1.050 51 K CA 1.195 57.475 56.287 -0.012 0.000 0.938 51 K CB -0.841 31.623 32.500 -0.060 0.000 0.718 51 K HN 0.385 nan 8.250 nan 0.000 0.442 52 A N 1.458 124.290 122.820 0.019 0.000 2.121 52 A HA -0.014 4.309 4.320 0.006 0.000 0.218 52 A C 1.427 179.028 177.584 0.027 0.000 1.154 52 A CA 0.503 52.557 52.037 0.028 0.000 0.679 52 A CB -0.278 18.756 19.000 0.056 0.000 0.795 52 A HN 0.020 nan 8.150 nan 0.000 0.458 53 V N 0.000 119.931 119.914 0.029 0.000 0.000 53 V HA 0.000 4.123 4.120 0.006 0.000 0.000 53 V CA 0.000 62.314 62.300 0.023 0.000 0.000 53 V CB 0.000 31.839 31.823 0.027 0.000 0.000 53 V HN 0.000 nan 8.190 nan 0.000 0.000