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 3oe7_1_I DATA FIRST_RESID 8 DATA SEQUENCE ISYAAYLNVA AQAIRSXXXT ELQTASVLNR SQTDAFYTQY KNXXXASEPT DATA SEQUENCE PITK 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.155 176.117 0.063 0.000 1.063 8 I CA 0.000 61.328 61.300 0.048 0.000 1.566 8 I CB 0.000 38.040 38.000 0.066 0.000 1.214 9 S N 3.231 118.965 115.700 0.057 0.000 2.600 9 S HA 0.445 4.915 4.470 0.001 0.000 0.265 9 S C 1.001 175.676 174.600 0.124 0.000 1.325 9 S CA 0.602 58.848 58.200 0.077 0.000 1.002 9 S CB 0.680 63.913 63.200 0.055 0.000 0.921 9 S HN 1.785 nan 8.310 nan 0.000 0.554 10 Y N 1.568 121.874 120.300 0.011 0.000 2.274 10 Y HA -0.043 4.507 4.550 0.000 0.000 0.290 10 Y C 2.401 178.359 175.900 0.096 0.000 1.145 10 Y CA 1.603 59.710 58.100 0.012 0.000 1.203 10 Y CB -0.946 37.480 38.460 -0.056 0.000 0.984 10 Y HN 0.832 nan 8.280 nan 0.000 0.533 11 A N 0.441 123.309 122.820 0.079 0.000 1.877 11 A HA -0.113 4.208 4.320 0.001 0.000 0.216 11 A C 2.443 180.011 177.584 -0.026 0.000 1.186 11 A CA 1.893 53.934 52.037 0.006 0.000 0.620 11 A CB -1.502 17.525 19.000 0.045 0.000 0.822 11 A HN 0.576 nan 8.150 nan 0.000 0.443 12 A N -1.220 121.606 122.820 0.011 0.000 1.858 12 A HA -0.137 4.183 4.320 0.001 0.000 0.216 12 A C 2.132 179.714 177.584 -0.004 0.000 1.190 12 A CA 1.753 53.791 52.037 0.002 0.000 0.617 12 A CB -1.056 17.954 19.000 0.017 0.000 0.827 12 A HN 0.836 nan 8.150 nan 0.000 0.443 13 Y N 0.528 120.760 120.300 -0.114 0.000 2.132 13 Y HA -0.256 4.295 4.550 0.000 0.000 0.280 13 Y C 1.897 177.683 175.900 -0.191 0.000 1.193 13 Y CA 2.152 60.169 58.100 -0.139 0.000 1.157 13 Y CB -0.313 38.059 38.460 -0.145 0.000 0.966 13 Y HN 0.220 nan 8.280 nan 0.000 0.511 14 L N 0.349 121.505 121.223 -0.112 0.000 2.217 14 L HA -0.180 4.160 4.340 0.001 0.000 0.211 14 L C 2.508 179.278 176.870 -0.166 0.000 1.107 14 L CA 1.274 55.997 54.840 -0.194 0.000 0.783 14 L CB -0.662 41.268 42.059 -0.215 0.000 0.919 14 L HN 0.465 nan 8.230 nan 0.000 0.442 15 N N 0.348 118.974 118.700 -0.123 0.000 2.080 15 N HA -0.162 4.578 4.740 0.001 0.000 0.189 15 N C 1.838 177.280 175.510 -0.114 0.000 1.036 15 N CA 1.584 54.578 53.050 -0.094 0.000 0.846 15 N CB 0.155 38.604 38.487 -0.062 0.000 1.015 15 N HN 0.039 nan 8.380 nan 0.000 0.423 16 V N 2.029 121.859 119.914 -0.139 0.000 2.250 16 V HA -0.292 3.829 4.120 0.001 0.000 0.250 16 V C 2.698 178.691 176.094 -0.168 0.000 1.060 16 V CA 2.221 64.432 62.300 -0.147 0.000 1.030 16 V CB -1.238 30.483 31.823 -0.170 0.000 0.643 16 V HN 0.479 nan 8.190 nan 0.000 0.445 17 A N -0.219 122.453 122.820 -0.246 0.000 1.908 17 A HA -0.117 4.203 4.320 0.001 0.000 0.218 17 A C 2.381 179.884 177.584 -0.135 0.000 1.181 17 A CA 2.267 54.173 52.037 -0.218 0.000 0.627 17 A CB -0.796 18.023 19.000 -0.301 0.000 0.818 17 A HN 0.641 nan 8.150 nan 0.000 0.445 18 A N -1.570 121.178 122.820 -0.121 0.000 1.968 18 A HA -0.128 4.192 4.320 0.001 0.000 0.217 18 A C 2.117 179.663 177.584 -0.063 0.000 1.169 18 A CA 1.606 53.596 52.037 -0.078 0.000 0.638 18 A CB -0.293 18.667 19.000 -0.068 0.000 0.812 18 A HN 0.557 nan 8.150 nan 0.000 0.446 19 Q N -0.986 118.772 119.800 -0.069 0.000 2.384 19 Q HA 0.233 4.573 4.340 0.001 0.000 0.207 19 Q C 1.786 177.754 176.000 -0.053 0.000 0.904 19 Q CA 0.806 56.577 55.803 -0.054 0.000 0.933 19 Q CB 0.070 28.778 28.738 -0.051 0.000 1.077 19 Q HN 0.553 nan 8.270 nan 0.000 0.522 20 A N 0.752 123.533 122.820 -0.066 0.000 1.935 20 A HA 0.028 4.349 4.320 0.001 0.000 0.214 20 A C 2.163 179.718 177.584 -0.049 0.000 1.178 20 A CA 1.101 53.103 52.037 -0.059 0.000 0.640 20 A CB -0.945 18.012 19.000 -0.072 0.000 0.825 20 A HN 0.398 nan 8.150 nan 0.000 0.447 21 I N -0.703 119.836 120.570 -0.052 0.000 3.164 21 I HA -0.009 4.161 4.170 0.001 0.000 0.278 21 I C 2.129 178.227 176.117 -0.032 0.000 1.320 21 I CA 1.863 63.139 61.300 -0.040 0.000 1.422 21 I CB -1.516 36.459 38.000 -0.041 0.000 1.066 21 I HN 0.536 nan 8.210 nan 0.000 0.503 22 R N 0.281 120.761 120.500 -0.033 0.000 2.191 22 R HA 0.452 4.793 4.340 0.001 0.000 0.187 22 R C 1.769 178.055 176.300 -0.024 0.000 1.078 22 R CA 0.856 56.941 56.100 -0.026 0.000 1.139 22 R CB -0.377 29.907 30.300 -0.026 0.000 1.120 22 R HN 0.576 nan 8.270 nan 0.000 0.536 28 E N 0.841 121.038 120.200 -0.005 0.000 2.243 28 E HA 0.746 5.097 4.350 0.001 0.000 0.260 28 E C 0.316 176.913 176.600 -0.005 0.000 0.985 28 E CA -0.867 55.531 56.400 -0.005 0.000 0.858 28 E CB 0.919 30.617 29.700 -0.004 0.000 1.210 28 E HN 0.196 nan 8.360 nan 0.000 0.411 29 L N -0.010 121.210 121.223 -0.005 0.000 5.060 29 L HA -0.271 4.070 4.340 0.001 0.000 0.408 29 L C -0.045 176.821 176.870 -0.006 0.000 0.917 29 L CA 0.956 55.793 54.840 -0.005 0.000 1.627 29 L CB -1.044 41.012 42.059 -0.006 0.000 1.732 29 L HN 0.473 nan 8.230 nan 0.000 0.611 30 Q N 0.196 119.992 119.800 -0.006 0.000 2.901 30 Q HA 0.348 4.689 4.340 0.001 0.000 0.265 30 Q C 0.562 176.559 176.000 -0.005 0.000 1.263 30 Q CA 0.420 56.219 55.803 -0.007 0.000 1.088 30 Q CB 1.103 29.836 28.738 -0.008 0.000 1.339 30 Q HN 0.216 nan 8.270 nan 0.000 0.546 31 T N -1.026 113.525 114.554 -0.005 0.000 2.885 31 T HA 0.346 4.696 4.350 0.001 0.000 0.356 31 T C 1.312 176.010 174.700 -0.003 0.000 1.137 31 T CA 0.528 62.626 62.100 -0.003 0.000 1.014 31 T CB 0.507 69.373 68.868 -0.003 0.000 1.410 31 T HN 0.510 nan 8.240 nan 0.000 0.532 32 A N 0.392 123.211 122.820 -0.002 0.000 1.832 32 A HA 0.033 4.353 4.320 0.001 0.000 0.214 32 A C 2.625 180.209 177.584 -0.001 0.000 1.204 32 A CA 2.057 54.093 52.037 -0.001 0.000 0.606 32 A CB -1.345 17.655 19.000 0.000 0.000 0.849 32 A HN 0.951 nan 8.150 nan 0.000 0.445 33 S N -0.512 115.188 115.700 -0.001 0.000 2.474 33 S HA -0.056 4.415 4.470 0.001 0.000 0.235 33 S C 1.638 176.236 174.600 -0.003 0.000 0.997 33 S CA 1.188 59.388 58.200 -0.001 0.000 0.949 33 S CB -0.531 62.669 63.200 -0.000 0.000 0.766 33 S HN 0.192 nan 8.310 nan 0.000 0.517 34 V N 1.798 121.710 119.914 -0.004 0.000 2.283 34 V HA -0.066 4.055 4.120 0.001 0.000 0.243 34 V C 3.237 179.327 176.094 -0.008 0.000 1.039 34 V CA 1.728 64.024 62.300 -0.007 0.000 1.016 34 V CB -1.084 30.734 31.823 -0.007 0.000 0.650 34 V HN 0.665 nan 8.190 nan 0.000 0.449 35 L N -0.120 121.099 121.223 -0.007 0.000 1.990 35 L HA -0.207 4.134 4.340 0.001 0.000 0.213 35 L C 2.020 178.887 176.870 -0.006 0.000 1.072 35 L CA 2.968 57.804 54.840 -0.007 0.000 0.755 35 L CB -1.992 40.064 42.059 -0.005 0.000 0.889 35 L HN 0.522 nan 8.230 nan 0.000 0.432 36 N N -0.962 117.737 118.700 -0.003 0.000 2.575 36 N HA -0.016 4.724 4.740 0.001 0.000 0.192 36 N C 1.646 177.155 175.510 -0.001 0.000 1.200 36 N CA 0.408 53.458 53.050 -0.000 0.000 0.897 36 N CB -0.207 38.281 38.487 0.003 0.000 0.990 36 N HN 0.647 nan 8.380 nan 0.000 0.449 37 R N -1.299 119.198 120.500 -0.005 0.000 2.282 37 R HA 0.261 4.602 4.340 0.001 0.000 0.195 37 R C 0.823 177.116 176.300 -0.012 0.000 0.909 37 R CA 0.250 56.345 56.100 -0.007 0.000 1.039 37 R CB 0.403 30.698 30.300 -0.009 0.000 1.015 37 R HN 0.047 nan 8.270 nan 0.000 0.513 38 S N 0.506 116.198 115.700 -0.013 0.000 2.575 38 S HA 0.048 4.519 4.470 0.001 0.000 0.215 38 S C 0.637 175.228 174.600 -0.016 0.000 0.966 38 S CA 0.209 58.399 58.200 -0.017 0.000 0.911 38 S CB 0.745 63.934 63.200 -0.019 0.000 0.780 38 S HN 0.376 nan 8.310 nan 0.000 0.514 39 Q N 0.638 120.431 119.800 -0.010 0.000 2.330 39 Q HA 0.712 5.052 4.340 0.001 0.000 0.269 39 Q C -0.496 175.502 176.000 -0.004 0.000 1.022 39 Q CA -0.407 55.391 55.803 -0.008 0.000 0.796 39 Q CB 0.857 29.594 28.738 -0.002 0.000 1.271 39 Q HN 0.375 nan 8.270 nan 0.000 0.450 40 T N 0.214 114.762 114.554 -0.010 0.000 2.841 40 T HA 0.529 4.879 4.350 0.001 0.000 0.285 40 T C -0.078 174.620 174.700 -0.002 0.000 0.991 40 T CA -0.538 61.560 62.100 -0.004 0.000 0.966 40 T CB 0.800 69.661 68.868 -0.011 0.000 0.962 40 T HN 0.443 nan 8.240 nan 0.000 0.438 41 D N 1.775 122.197 120.400 0.036 0.000 2.349 41 D HA 0.289 4.930 4.640 0.001 0.000 0.224 41 D C 1.428 177.818 176.300 0.150 0.000 1.029 41 D CA 0.451 54.505 54.000 0.091 0.000 0.879 41 D CB 0.121 40.987 40.800 0.110 0.000 0.906 41 D HN 0.865 nan 8.370 nan 0.000 0.528 42 A N 0.121 122.987 122.820 0.076 0.000 2.466 42 A HA 0.362 4.683 4.320 0.001 0.000 0.238 42 A C -0.347 177.269 177.584 0.054 0.000 1.074 42 A CA 0.308 52.418 52.037 0.121 0.000 0.774 42 A CB 0.103 19.148 19.000 0.074 0.000 1.015 42 A HN 0.036 nan 8.150 nan 0.000 0.498 43 F N -0.311 119.675 119.950 0.059 0.000 2.565 43 F HA 0.508 5.035 4.527 0.000 0.000 0.313 43 F C -0.243 175.621 175.800 0.107 0.000 1.091 43 F CA -0.302 57.724 58.000 0.044 0.000 0.915 43 F CB 1.967 40.963 39.000 -0.005 0.000 1.208 43 F HN 0.655 nan 8.300 nan 0.000 0.453 44 Y N -0.592 119.815 120.300 0.178 0.000 2.420 44 Y HA 0.866 5.416 4.550 0.000 0.000 0.334 44 Y C -0.921 175.079 175.900 0.166 0.000 1.094 44 Y CA -1.022 57.160 58.100 0.137 0.000 1.126 44 Y CB 1.577 40.082 38.460 0.074 0.000 1.217 44 Y HN 0.481 nan 8.280 nan 0.000 0.462 45 T N 3.975 118.700 114.554 0.285 0.000 2.937 45 T HA 0.233 4.584 4.350 0.001 0.000 0.297 45 T C -0.969 173.958 174.700 0.378 0.000 0.991 45 T CA -0.780 61.469 62.100 0.247 0.000 0.990 45 T CB 1.489 70.520 68.868 0.271 0.000 0.991 45 T HN 0.784 nan 8.240 nan 0.000 0.440 46 Q N 1.605 121.594 119.800 0.315 0.000 2.299 46 Q HA 0.475 4.815 4.340 0.001 0.000 0.246 46 Q C -1.434 174.759 176.000 0.322 0.000 0.935 46 Q CA -0.422 55.562 55.803 0.301 0.000 0.887 46 Q CB 0.739 29.604 28.738 0.213 0.000 1.223 46 Q HN 0.600 nan 8.270 nan 0.000 0.439 47 Y N 0.293 120.628 120.300 0.058 0.000 2.462 47 Y HA 0.626 5.177 4.550 0.002 0.000 0.346 47 Y C -0.014 175.904 175.900 0.031 0.000 0.976 47 Y CA -0.361 57.763 58.100 0.039 0.000 1.044 47 Y CB 1.977 40.458 38.460 0.036 0.000 1.230 47 Y HN 0.568 nan 8.280 nan 0.000 0.455 48 K N 0.692 121.144 120.400 0.088 0.000 2.551 48 K HA 0.758 5.078 4.320 0.001 0.000 0.269 48 K C -0.037 176.583 176.600 0.032 0.000 0.949 48 K CA -0.314 56.008 56.287 0.058 0.000 0.849 48 K CB 0.339 32.857 32.500 0.030 0.000 1.411 48 K HN 1.676 nan 8.250 nan 0.000 0.432 54 S N -0.195 115.422 115.700 -0.139 0.000 2.305 54 S HA 0.894 5.365 4.470 0.001 0.000 0.239 54 S C 0.652 174.926 174.600 -0.543 0.000 1.259 54 S CA 1.220 59.262 58.200 -0.263 0.000 0.998 54 S CB 0.042 63.153 63.200 -0.148 0.000 0.967 54 S HN 2.450 nan 8.310 nan 0.000 0.469 55 E N -2.331 117.634 120.200 -0.392 0.000 2.429 55 E HA 0.697 5.047 4.350 0.001 0.000 0.280 55 E C -3.019 173.487 176.600 -0.157 0.000 1.068 55 E CA -0.753 55.411 56.400 -0.393 0.000 0.837 55 E CB 0.357 29.735 29.700 -0.536 0.000 1.357 55 E HN 1.099 nan 8.360 nan 0.000 0.455 56 P HA 0.807 nan 4.420 nan 0.000 0.266 56 P C 0.377 177.666 177.300 -0.018 0.000 1.567 56 P CA 0.812 63.901 63.100 -0.018 0.000 1.077 56 P CB -0.031 31.690 31.700 0.035 0.000 1.396 57 T N 2.788 117.319 114.554 -0.038 0.000 2.581 57 T HA 0.317 4.667 4.350 0.001 0.000 0.227 57 T C -0.270 174.399 174.700 -0.051 0.000 1.023 57 T CA 0.688 62.763 62.100 -0.042 0.000 1.158 57 T CB -1.376 67.471 68.868 -0.035 0.000 1.013 57 T HN 0.688 nan 8.240 nan 0.000 0.462 58 P HA 0.602 nan 4.420 nan 0.000 0.266 58 P C -0.131 177.135 177.300 -0.058 0.000 1.180 58 P CA 1.159 64.236 63.100 -0.039 0.000 0.765 58 P CB -0.251 31.439 31.700 -0.016 0.000 0.806 59 I N -1.105 119.369 120.570 -0.160 0.000 2.841 59 I HA 0.872 5.043 4.170 0.001 0.000 0.298 59 I C 0.555 176.478 176.117 -0.323 0.000 1.304 59 I CA -0.388 60.764 61.300 -0.248 0.000 1.019 59 I CB 0.944 38.647 38.000 -0.495 0.000 1.282 59 I HN 0.893 nan 8.210 nan 0.000 0.432 60 T N 2.190 116.521 114.554 -0.372 0.000 2.903 60 T HA 0.727 5.078 4.350 0.001 0.000 0.314 60 T C 0.612 175.190 174.700 -0.205 0.000 1.078 60 T CA 0.592 62.292 62.100 -0.666 0.000 1.114 60 T CB -0.099 68.414 68.868 -0.593 0.000 0.987 60 T HN 2.092 nan 8.240 nan 0.000 0.548 61 K N 0.000 120.313 120.400 -0.145 0.000 2.780 61 K HA 0.000 4.320 4.320 0.001 0.000 0.191 61 K CA 0.000 56.331 56.287 0.073 0.000 0.838 61 K CB 0.000 32.531 32.500 0.052 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543