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 1ovv_1_D DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.338 176.300 0.063 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.850 40.800 0.084 0.000 0.688 2 Y N 0.294 120.598 120.300 0.006 0.000 2.420 2 Y HA 0.317 4.867 4.550 -0.000 0.000 0.292 2 Y C 1.843 177.749 175.900 0.010 0.000 1.119 2 Y CA 0.339 58.443 58.100 0.007 0.000 1.229 2 Y CB -0.483 37.978 38.460 0.003 0.000 1.026 2 Y HN -0.121 nan 8.280 nan 0.000 0.554 3 L N 0.122 121.031 121.223 -0.522 0.000 2.270 3 L HA 0.102 4.442 4.340 -0.000 0.000 0.210 3 L C 2.551 179.337 176.870 -0.140 0.000 1.104 3 L CA 0.712 55.369 54.840 -0.304 0.000 0.804 3 L CB -0.413 41.403 42.059 -0.404 0.000 0.937 3 L HN 0.086 nan 8.230 nan 0.000 0.450 4 R N -0.128 120.294 120.500 -0.130 0.000 2.115 4 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 4 R C 2.185 178.478 176.300 -0.012 0.000 1.100 4 R CA 0.627 56.696 56.100 -0.053 0.000 0.980 4 R CB 0.080 30.356 30.300 -0.040 0.000 0.875 4 R HN 0.217 nan 8.270 nan 0.000 0.445 5 E N 0.909 121.112 120.200 0.005 0.000 2.007 5 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 5 E C 2.021 178.641 176.600 0.034 0.000 0.999 5 E CA 1.277 57.698 56.400 0.035 0.000 0.811 5 E CB -0.334 29.408 29.700 0.070 0.000 0.762 5 E HN 0.225 nan 8.360 nan 0.000 0.450 6 L N 0.460 121.704 121.223 0.035 0.000 2.046 6 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 6 L C 2.450 179.341 176.870 0.035 0.000 1.077 6 L CA 0.492 55.356 54.840 0.039 0.000 0.747 6 L CB -0.631 41.452 42.059 0.039 0.000 0.896 6 L HN 0.159 nan 8.230 nan 0.000 0.432 7 L N 0.474 121.707 121.223 0.016 0.000 1.976 7 L HA -0.326 4.013 4.340 -0.000 0.000 0.223 7 L C 2.551 179.441 176.870 0.033 0.000 1.081 7 L CA 2.019 56.872 54.840 0.022 0.000 0.784 7 L CB -0.818 41.243 42.059 0.004 0.000 0.896 7 L HN 0.229 nan 8.230 nan 0.000 0.438 8 K N -1.244 119.172 120.400 0.027 0.000 2.097 8 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 8 K C 2.203 178.826 176.600 0.039 0.000 1.050 8 K CA 0.987 57.292 56.287 0.029 0.000 0.938 8 K CB -0.114 32.400 32.500 0.024 0.000 0.718 8 K HN 0.330 nan 8.250 nan 0.000 0.442 9 L N 1.063 122.312 121.223 0.043 0.000 2.013 9 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 9 L C 2.387 179.299 176.870 0.069 0.000 1.073 9 L CA 1.418 56.290 54.840 0.053 0.000 0.753 9 L CB -0.400 41.693 42.059 0.055 0.000 0.890 9 L HN 0.262 nan 8.230 nan 0.000 0.432 10 E N -0.029 120.216 120.200 0.076 0.000 2.072 10 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 10 E C 2.356 179.003 176.600 0.079 0.000 0.985 10 E CA 1.038 57.497 56.400 0.098 0.000 0.801 10 E CB -0.247 29.522 29.700 0.115 0.000 0.750 10 E HN 0.494 nan 8.360 nan 0.000 0.452 11 L N 0.887 122.145 121.223 0.058 0.000 2.079 11 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 11 L C 2.620 179.519 176.870 0.047 0.000 1.081 11 L CA 1.346 56.213 54.840 0.045 0.000 0.752 11 L CB -0.272 41.807 42.059 0.033 0.000 0.896 11 L HN 0.121 nan 8.230 nan 0.000 0.433 12 Q N -0.734 119.095 119.800 0.048 0.000 2.049 12 Q HA -0.131 4.208 4.340 -0.000 0.000 0.198 12 Q C 2.463 178.496 176.000 0.054 0.000 0.971 12 Q CA 1.467 57.295 55.803 0.041 0.000 0.833 12 Q CB -0.290 28.467 28.738 0.031 0.000 0.896 12 Q HN 0.542 nan 8.270 nan 0.000 0.434 13 A N 0.947 123.817 122.820 0.084 0.000 1.978 13 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 13 A C 1.969 179.674 177.584 0.202 0.000 1.170 13 A CA 0.906 53.024 52.037 0.136 0.000 0.636 13 A CB -0.621 18.510 19.000 0.218 0.000 0.810 13 A HN 0.424 nan 8.150 nan 0.000 0.448 14 I N -0.642 120.015 120.570 0.144 0.000 3.001 14 I HA -0.163 4.007 4.170 -0.000 0.000 0.268 14 I C 1.133 177.313 176.117 0.104 0.000 1.267 14 I CA 1.366 62.742 61.300 0.127 0.000 1.472 14 I CB -0.113 37.921 38.000 0.056 0.000 1.089 14 I HN 0.418 nan 8.210 nan 0.000 0.468 15 K N -0.760 119.685 120.400 0.075 0.000 2.358 15 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 15 K C 1.601 178.218 176.600 0.028 0.000 1.025 15 K CA -0.015 56.300 56.287 0.045 0.000 1.104 15 K CB 0.245 32.762 32.500 0.027 0.000 0.855 15 K HN 0.122 nan 8.250 nan 0.000 0.531 16 Q N -0.383 119.429 119.800 0.019 0.000 2.387 16 Q HA 0.129 4.469 4.340 -0.000 0.000 0.212 16 Q C 1.550 177.513 176.000 -0.062 0.000 0.925 16 Q CA 1.026 56.797 55.803 -0.053 0.000 0.901 16 Q CB -0.190 28.472 28.738 -0.127 0.000 1.020 16 Q HN 0.377 nan 8.270 nan 0.000 0.545 17 Y N 1.389 121.690 120.300 0.002 0.000 2.128 17 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 17 Y C 2.587 178.489 175.900 0.004 0.000 1.154 17 Y CA 1.398 59.499 58.100 0.002 0.000 1.149 17 Y CB 0.070 38.525 38.460 -0.009 0.000 0.976 17 Y HN 0.049 nan 8.280 nan 0.000 0.505 18 R N -0.007 120.583 120.500 0.150 0.000 2.117 18 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 18 R C 2.016 178.355 176.300 0.066 0.000 1.143 18 R CA 1.514 57.665 56.100 0.086 0.000 0.968 18 R CB -0.122 30.212 30.300 0.056 0.000 0.863 18 R HN 0.357 nan 8.270 nan 0.000 0.444 19 E N 0.190 120.418 120.200 0.047 0.000 2.047 19 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 19 E C 1.979 178.614 176.600 0.058 0.000 0.987 19 E CA 1.283 57.704 56.400 0.034 0.000 0.799 19 E CB -0.309 29.390 29.700 -0.002 0.000 0.752 19 E HN 0.328 nan 8.360 nan 0.000 0.449 20 A N 1.553 124.401 122.820 0.047 0.000 1.940 20 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 20 A C 2.186 179.849 177.584 0.131 0.000 1.176 20 A CA 1.223 53.314 52.037 0.089 0.000 0.631 20 A CB -0.555 18.479 19.000 0.056 0.000 0.814 20 A HN 0.231 nan 8.150 nan 0.000 0.446 21 L N -0.129 121.160 121.223 0.109 0.000 2.131 21 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 21 L C 2.077 178.990 176.870 0.072 0.000 1.092 21 L CA 2.036 56.928 54.840 0.087 0.000 0.759 21 L CB -0.884 41.216 42.059 0.069 0.000 0.903 21 L HN 0.381 nan 8.230 nan 0.000 0.435 22 E N -1.546 118.704 120.200 0.083 0.000 2.152 22 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 22 E C 2.003 178.662 176.600 0.098 0.000 0.983 22 E CA 1.112 57.556 56.400 0.074 0.000 0.818 22 E CB -0.165 29.577 29.700 0.070 0.000 0.758 22 E HN 0.684 nan 8.360 nan 0.000 0.467 23 Y N 0.161 120.462 120.300 0.003 0.000 2.397 23 Y HA 0.105 4.655 4.550 -0.000 0.000 0.292 23 Y C 0.454 176.355 175.900 0.002 0.000 1.115 23 Y CA 0.502 58.602 58.100 0.000 0.000 1.208 23 Y CB 0.721 39.179 38.460 -0.004 0.000 1.046 23 Y HN -0.187 nan 8.280 nan 0.000 0.552 24 V N 1.415 121.256 119.914 -0.121 0.000 2.752 24 V HA 0.324 4.444 4.120 -0.000 0.000 0.302 24 V C -0.906 175.156 176.094 -0.053 0.000 1.133 24 V CA -1.146 61.033 62.300 -0.202 0.000 0.919 24 V CB 1.671 33.370 31.823 -0.208 0.000 1.026 24 V HN 0.104 nan 8.190 nan 0.000 0.429 25 K N 6.309 126.674 120.400 -0.059 0.000 2.408 25 K HA 0.340 4.660 4.320 -0.000 0.000 0.231 25 K C -0.249 176.344 176.600 -0.012 0.000 1.261 25 K CA -0.114 56.158 56.287 -0.024 0.000 1.193 25 K CB -0.259 32.224 32.500 -0.028 0.000 1.431 25 K HN 0.699 nan 8.250 nan 0.000 0.243 26 L N 3.965 125.193 121.223 0.008 0.000 2.363 26 L HA 0.103 4.443 4.340 -0.000 0.000 0.286 26 L C -1.547 175.331 176.870 0.014 0.000 1.106 26 L CA -1.736 53.113 54.840 0.016 0.000 0.859 26 L CB 0.758 42.842 42.059 0.041 0.000 1.223 26 L HN 0.271 nan 8.230 nan 0.000 0.446 27 P HA -0.273 nan 4.420 nan 0.000 0.219 27 P C 1.690 178.986 177.300 -0.007 0.000 1.158 27 P CA 1.142 64.238 63.100 -0.007 0.000 0.895 27 P CB 0.321 32.016 31.700 -0.009 0.000 0.792 28 V N -1.235 118.680 119.914 0.003 0.000 2.626 28 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 28 V C 2.085 178.177 176.094 -0.003 0.000 1.067 28 V CA 1.481 63.780 62.300 -0.002 0.000 1.081 28 V CB -0.961 30.868 31.823 0.011 0.000 0.686 28 V HN 0.024 nan 8.190 nan 0.000 0.468 29 L N -0.257 120.985 121.223 0.030 0.000 2.156 29 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 29 L C 2.709 179.575 176.870 -0.006 0.000 1.095 29 L CA 1.241 56.120 54.840 0.064 0.000 0.770 29 L CB -0.690 41.449 42.059 0.133 0.000 0.914 29 L HN 0.411 nan 8.230 nan 0.000 0.439 30 A N 0.054 122.866 122.820 -0.014 0.000 1.858 30 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 30 A C 2.332 179.867 177.584 -0.083 0.000 1.190 30 A CA 1.516 53.529 52.037 -0.040 0.000 0.617 30 A CB -0.349 18.633 19.000 -0.030 0.000 0.827 30 A HN 0.229 nan 8.150 nan 0.000 0.443 31 K N -0.806 119.546 120.400 -0.078 0.000 2.063 31 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 31 K C 1.844 178.342 176.600 -0.170 0.000 1.048 31 K CA 1.656 57.881 56.287 -0.104 0.000 0.928 31 K CB -0.377 32.077 32.500 -0.077 0.000 0.713 31 K HN 0.526 nan 8.250 nan 0.000 0.442 32 I N 1.076 121.521 120.570 -0.208 0.000 2.315 32 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 32 I C 2.270 178.117 176.117 -0.451 0.000 1.117 32 I CA 0.621 61.698 61.300 -0.371 0.000 1.404 32 I CB -0.044 37.635 38.000 -0.536 0.000 1.071 32 I HN 0.164 nan 8.210 nan 0.000 0.419 33 L N 0.383 121.408 121.223 -0.330 0.000 2.021 33 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 33 L C 2.638 179.356 176.870 -0.253 0.000 1.074 33 L CA 1.819 56.510 54.840 -0.249 0.000 0.760 33 L CB -0.673 41.318 42.059 -0.114 0.000 0.889 33 L HN 0.345 nan 8.230 nan 0.000 0.433 34 E N -0.119 119.945 120.200 -0.227 0.000 2.077 34 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 34 E C 1.731 178.130 176.600 -0.336 0.000 0.989 34 E CA 1.187 57.452 56.400 -0.226 0.000 0.800 34 E CB -0.315 29.282 29.700 -0.173 0.000 0.746 34 E HN 0.539 nan 8.360 nan 0.000 0.452 35 D N 0.835 120.991 120.400 -0.406 0.000 2.158 35 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 35 D C 1.802 177.505 176.300 -0.994 0.000 0.995 35 D CA 0.939 54.547 54.000 -0.653 0.000 0.846 35 D CB -0.012 40.452 40.800 -0.560 0.000 0.941 35 D HN 0.207 nan 8.370 nan 0.000 0.456 36 E N 0.857 120.682 120.200 -0.625 0.000 2.033 36 E HA -0.090 4.260 4.350 -0.000 0.000 0.189 36 E C 2.060 178.510 176.600 -0.250 0.000 0.979 36 E CA 0.367 56.509 56.400 -0.429 0.000 0.802 36 E CB -0.454 29.101 29.700 -0.241 0.000 0.763 36 E HN 0.441 nan 8.360 nan 0.000 0.449 37 E N 1.089 121.163 120.200 -0.210 0.000 2.200 37 E HA -0.283 4.067 4.350 -0.000 0.000 0.211 37 E C 2.097 178.585 176.600 -0.186 0.000 1.048 37 E CA 1.773 58.081 56.400 -0.154 0.000 0.851 37 E CB -0.137 29.478 29.700 -0.142 0.000 0.747 37 E HN 0.111 nan 8.360 nan 0.000 0.462 38 K N 0.167 120.378 120.400 -0.316 0.000 2.007 38 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 38 K C 1.953 178.363 176.600 -0.316 0.000 1.047 38 K CA 1.416 57.438 56.287 -0.441 0.000 0.937 38 K CB -0.167 31.948 32.500 -0.641 0.000 0.718 38 K HN 0.337 nan 8.250 nan 0.000 0.438 39 H N 0.399 119.306 119.070 -0.272 0.000 2.267 39 H HA -0.209 4.347 4.556 -0.000 0.000 0.291 39 H C 2.357 177.701 175.328 0.026 0.000 1.094 39 H CA 1.777 57.792 56.048 -0.055 0.000 1.227 39 H CB -0.201 29.543 29.762 -0.030 0.000 1.351 39 H HN 0.158 nan 8.280 nan 0.000 0.483 40 I N 0.483 121.124 120.570 0.118 0.000 2.099 40 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 40 I C 2.729 178.904 176.117 0.098 0.000 1.066 40 I CA 1.774 63.127 61.300 0.088 0.000 1.324 40 I CB -0.179 37.847 38.000 0.043 0.000 1.037 40 I HN 0.266 nan 8.210 nan 0.000 0.401 41 E N 0.255 120.487 120.200 0.054 0.000 2.160 41 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 41 E C 1.959 178.685 176.600 0.210 0.000 0.991 41 E CA 1.488 57.934 56.400 0.077 0.000 0.810 41 E CB -0.218 29.489 29.700 0.013 0.000 0.742 41 E HN 0.381 nan 8.360 nan 0.000 0.466 42 W N 0.637 121.956 121.300 0.031 0.000 2.352 42 W HA -0.073 4.587 4.660 -0.000 0.000 0.322 42 W C 2.199 178.719 176.519 0.002 0.000 1.208 42 W CA 1.004 58.361 57.345 0.021 0.000 1.286 42 W CB -1.285 28.196 29.460 0.035 0.000 1.167 42 W HN 0.175 nan 8.180 nan 0.000 0.469 43 L N 0.150 121.517 121.223 0.240 0.000 1.990 43 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 43 L C 2.322 179.230 176.870 0.063 0.000 1.072 43 L CA 1.961 56.860 54.840 0.099 0.000 0.755 43 L CB -1.077 41.024 42.059 0.069 0.000 0.889 43 L HN 0.021 nan 8.230 nan 0.000 0.432 44 E N -0.776 119.468 120.200 0.075 0.000 2.130 44 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 44 E C 2.026 178.653 176.600 0.045 0.000 0.998 44 E CA 1.859 58.286 56.400 0.047 0.000 0.806 44 E CB -0.185 29.544 29.700 0.047 0.000 0.738 44 E HN 0.553 nan 8.360 nan 0.000 0.459 45 T N 1.624 116.224 114.554 0.077 0.000 2.821 45 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 45 T C 2.028 176.734 174.700 0.010 0.000 1.046 45 T CA 1.265 63.398 62.100 0.054 0.000 1.139 45 T CB -0.209 68.712 68.868 0.088 0.000 0.871 45 T HN 0.362 nan 8.240 nan 0.000 0.454 46 I N -1.032 119.533 120.570 -0.009 0.000 3.226 46 I HA 0.189 4.359 4.170 -0.000 0.000 0.277 46 I C 1.846 177.938 176.117 -0.042 0.000 1.243 46 I CA 0.842 62.120 61.300 -0.038 0.000 1.459 46 I CB -0.501 37.461 38.000 -0.064 0.000 1.093 46 I HN 0.155 nan 8.210 nan 0.000 0.453 47 L N 1.919 123.121 121.223 -0.035 0.000 2.465 47 L HA 0.199 4.539 4.340 -0.000 0.000 0.224 47 L C 1.251 178.107 176.870 -0.023 0.000 1.145 47 L CA 0.893 55.708 54.840 -0.041 0.000 0.834 47 L CB -0.716 41.319 42.059 -0.039 0.000 0.944 47 L HN 0.689 nan 8.230 nan 0.000 0.451 48 G N 0.000 108.793 108.800 -0.012 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 48 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925