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 2v49_1_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.600 176.600 -0.000 0.000 1.382 12 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 12 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 13 A N 2.075 124.895 122.820 -0.000 0.000 1.933 13 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 13 A C 1.880 179.465 177.584 0.000 0.000 1.175 13 A CA 1.680 53.717 52.037 0.000 0.000 0.628 13 A CB -0.607 18.393 19.000 0.000 0.000 0.814 13 A HN 0.503 nan 8.150 nan 0.000 0.444 14 R N 0.475 120.975 120.500 0.000 0.000 2.299 14 R HA -0.320 4.020 4.340 -0.000 0.000 0.202 14 R C 1.364 177.664 176.300 0.001 0.000 0.459 14 R CA 2.433 58.533 56.100 0.000 0.000 1.512 14 R CB -1.585 28.715 30.300 -0.000 0.000 0.463 14 R HN 0.492 nan 8.270 nan 0.000 0.640 15 K N -0.722 119.679 120.400 0.001 0.000 2.928 15 K HA -0.331 3.989 4.320 -0.000 0.000 0.237 15 K C 2.014 178.615 176.600 0.002 0.000 0.737 15 K CA 3.126 59.414 56.287 0.001 0.000 1.119 15 K CB -1.075 31.425 32.500 0.001 0.000 1.158 15 K HN 0.360 nan 8.250 nan 0.000 0.636 16 L N 0.914 122.138 121.223 0.002 0.000 2.198 16 L HA -0.317 4.023 4.340 -0.000 0.000 0.218 16 L C 2.300 179.171 176.870 0.003 0.000 1.084 16 L CA 2.722 57.563 54.840 0.002 0.000 0.779 16 L CB -0.485 41.575 42.059 0.002 0.000 0.890 16 L HN 0.634 nan 8.230 nan 0.000 0.439 17 S N -1.802 113.900 115.700 0.003 0.000 2.327 17 S HA 0.068 4.538 4.470 -0.000 0.000 0.213 17 S C -0.245 174.358 174.600 0.005 0.000 1.032 17 S CA 0.579 58.782 58.200 0.005 0.000 0.960 17 S CB -1.849 61.353 63.200 0.004 0.000 0.900 17 S HN 0.220 nan 8.310 nan 0.000 0.469 18 P HA -0.135 nan 4.420 nan 0.000 0.220 18 P C 1.670 178.973 177.300 0.006 0.000 1.155 18 P CA 1.232 64.336 63.100 0.006 0.000 0.880 18 P CB -0.346 31.357 31.700 0.004 0.000 0.790 19 V N -0.063 119.854 119.914 0.004 0.000 2.231 19 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 19 V C 2.326 178.423 176.094 0.004 0.000 1.054 19 V CA 2.031 64.334 62.300 0.004 0.000 1.015 19 V CB -1.156 30.668 31.823 0.003 0.000 0.638 19 V HN 0.203 nan 8.190 nan 0.000 0.444 20 E N -0.029 120.174 120.200 0.005 0.000 2.017 20 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 20 E C 2.175 178.780 176.600 0.008 0.000 0.997 20 E CA 1.417 57.820 56.400 0.006 0.000 0.804 20 E CB -0.332 29.372 29.700 0.007 0.000 0.757 20 E HN 0.502 nan 8.360 nan 0.000 0.448 21 L N 0.982 122.211 121.223 0.009 0.000 2.468 21 L HA -0.267 4.073 4.340 -0.000 0.000 0.225 21 L C 2.235 179.112 176.870 0.011 0.000 1.139 21 L CA 0.913 55.761 54.840 0.013 0.000 0.792 21 L CB -0.442 41.625 42.059 0.013 0.000 0.916 21 L HN 0.141 nan 8.230 nan 0.000 0.446 22 E N 0.510 120.715 120.200 0.008 0.000 2.024 22 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 22 E C 2.068 178.670 176.600 0.002 0.000 0.974 22 E CA 0.632 57.034 56.400 0.005 0.000 0.810 22 E CB -0.007 29.695 29.700 0.003 0.000 0.775 22 E HN 0.187 nan 8.360 nan 0.000 0.453 23 K N 0.014 120.415 120.400 0.002 0.000 2.442 23 K HA -0.184 4.136 4.320 -0.000 0.000 0.200 23 K C 1.575 178.177 176.600 0.003 0.000 1.045 23 K CA 0.594 56.882 56.287 0.000 0.000 0.937 23 K CB 0.006 32.507 32.500 0.002 0.000 0.757 23 K HN 0.062 nan 8.250 nan 0.000 0.474 24 L N -0.297 120.931 121.223 0.007 0.000 2.116 24 L HA -0.058 4.282 4.340 -0.000 0.000 0.200 24 L C 2.105 178.981 176.870 0.010 0.000 1.084 24 L CA 1.121 55.969 54.840 0.013 0.000 0.766 24 L CB -0.852 41.218 42.059 0.019 0.000 0.930 24 L HN 0.032 nan 8.230 nan 0.000 0.453 25 V N -0.394 119.525 119.914 0.008 0.000 2.255 25 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 25 V C 2.827 178.909 176.094 -0.021 0.000 1.051 25 V CA 1.961 64.261 62.300 0.000 0.000 1.018 25 V CB -0.288 31.537 31.823 0.004 0.000 0.641 25 V HN 0.552 nan 8.190 nan 0.000 0.445 26 R N 0.139 120.629 120.500 -0.018 0.000 2.206 26 R HA -0.278 4.062 4.340 -0.000 0.000 0.240 26 R C 2.235 178.509 176.300 -0.044 0.000 1.117 26 R CA 2.656 58.740 56.100 -0.027 0.000 0.915 26 R CB -1.116 29.173 30.300 -0.018 0.000 0.888 26 R HN 0.695 nan 8.270 nan 0.000 0.432 27 E N 0.235 120.415 120.200 -0.034 0.000 2.033 27 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 27 E C 1.153 177.702 176.600 -0.085 0.000 1.011 27 E CA 1.613 57.987 56.400 -0.043 0.000 0.815 27 E CB -0.181 29.510 29.700 -0.014 0.000 0.755 27 E HN -0.004 nan 8.360 nan 0.000 0.451 28 K N 0.382 120.745 120.400 -0.062 0.000 2.737 28 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 28 K C 0.659 177.138 176.600 -0.202 0.000 0.986 28 K CA 0.743 56.968 56.287 -0.102 0.000 1.006 28 K CB -0.170 32.332 32.500 0.002 0.000 0.824 28 K HN 0.134 nan 8.250 nan 0.000 0.484 29 K N -1.205 119.077 120.400 -0.197 0.000 2.638 29 K HA 0.087 4.407 4.320 -0.000 0.000 0.207 29 K C 1.493 177.976 176.600 -0.195 0.000 1.429 29 K CA -0.226 55.949 56.287 -0.187 0.000 0.957 29 K CB 0.130 32.568 32.500 -0.103 0.000 1.733 29 K HN -0.035 nan 8.250 nan 0.000 0.474 30 R N 1.916 122.334 120.500 -0.138 0.000 2.152 30 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 30 R C 1.632 177.841 176.300 -0.152 0.000 1.117 30 R CA 1.772 57.803 56.100 -0.115 0.000 0.981 30 R CB -0.408 29.849 30.300 -0.072 0.000 0.870 30 R HN 0.255 nan 8.270 nan 0.000 0.451 31 E N 1.433 121.506 120.200 -0.211 0.000 2.285 31 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 31 E C 1.825 178.091 176.600 -0.558 0.000 0.997 31 E CA 0.438 56.689 56.400 -0.249 0.000 0.845 31 E CB -0.085 29.507 29.700 -0.180 0.000 0.782 31 E HN 0.352 nan 8.360 nan 0.000 0.491 32 L N -0.401 120.416 121.223 -0.677 0.000 2.051 32 L HA 0.203 4.543 4.340 -0.000 0.000 0.202 32 L C 1.897 178.566 176.870 -0.336 0.000 1.097 32 L CA 1.507 55.839 54.840 -0.846 0.000 0.762 32 L CB -0.885 40.809 42.059 -0.608 0.000 0.913 32 L HN 0.077 nan 8.230 nan 0.000 0.447 33 M N 0.839 120.314 119.600 -0.208 0.000 2.706 33 M HA 0.001 4.481 4.480 -0.000 0.000 0.251 33 M C 0.563 176.820 176.300 -0.072 0.000 1.070 33 M CA 0.665 55.902 55.300 -0.104 0.000 1.073 33 M CB -1.264 31.288 32.600 -0.080 0.000 1.449 33 M HN 0.636 nan 8.290 nan 0.000 0.531 34 E N -0.476 119.672 120.200 -0.086 0.000 2.280 34 E HA 0.254 4.604 4.350 -0.000 0.000 0.264 34 E C -0.633 175.961 176.600 -0.010 0.000 1.064 34 E CA -0.598 55.777 56.400 -0.042 0.000 0.900 34 E CB 0.651 30.326 29.700 -0.042 0.000 1.123 34 E HN 0.231 nan 8.360 nan 0.000 0.418 35 L N 2.491 123.719 121.223 0.007 0.000 2.450 35 L HA 0.146 4.486 4.340 -0.000 0.000 0.256 35 L C 0.512 177.410 176.870 0.048 0.000 1.374 35 L CA 0.392 55.248 54.840 0.027 0.000 1.210 35 L CB -1.033 41.037 42.059 0.019 0.000 1.394 35 L HN 0.586 nan 8.230 nan 0.000 0.438 36 R N 2.375 122.925 120.500 0.083 0.000 2.937 36 R HA 0.252 4.592 4.340 -0.000 0.000 0.195 36 R C -1.973 174.507 176.300 0.301 0.000 1.522 36 R CA -0.423 55.756 56.100 0.131 0.000 0.947 36 R CB 0.475 30.830 30.300 0.092 0.000 1.503 36 R HN 0.185 nan 8.270 nan 0.000 0.491 37 F N 0.553 120.503 119.950 -0.001 0.000 2.703 37 F HA 0.333 4.860 4.527 0.000 0.000 0.308 37 F C -0.290 175.510 175.800 -0.001 0.000 1.126 37 F CA -0.351 57.649 58.000 -0.001 0.000 0.959 37 F CB 2.154 41.153 39.000 -0.001 0.000 1.297 37 F HN 0.360 nan 8.300 nan 0.000 0.441 38 Q N 2.107 121.620 119.800 -0.477 0.000 2.125 38 Q HA 0.349 4.689 4.340 -0.000 0.000 0.164 38 Q C 1.574 177.358 176.000 -0.360 0.000 0.559 38 Q CA 0.250 55.871 55.803 -0.304 0.000 0.782 38 Q CB 0.150 28.766 28.738 -0.204 0.000 1.078 38 Q HN 0.656 nan 8.270 nan 0.000 0.431 39 A N 1.537 124.098 122.820 -0.431 0.000 2.093 39 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 39 A C 1.444 178.870 177.584 -0.262 0.000 1.162 39 A CA 1.481 53.344 52.037 -0.290 0.000 0.655 39 A CB -0.766 18.081 19.000 -0.256 0.000 0.805 39 A HN 0.384 nan 8.150 nan 0.000 0.461 40 S N -0.674 114.732 115.700 -0.489 0.000 4.099 40 S HA -0.381 4.089 4.470 -0.000 0.000 0.538 40 S C 1.328 175.996 174.600 0.113 0.000 0.971 40 S CA 1.788 59.975 58.200 -0.022 0.000 3.426 40 S CB -1.331 61.977 63.200 0.180 0.000 2.317 40 S HN 0.729 nan 8.310 nan 0.000 0.542 41 I N 2.441 123.075 120.570 0.106 0.000 2.237 41 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 41 I C 2.406 178.550 176.117 0.045 0.000 1.013 41 I CA 2.137 63.478 61.300 0.068 0.000 1.298 41 I CB -1.386 36.636 38.000 0.037 0.000 0.995 41 I HN 0.695 nan 8.210 nan 0.000 0.422 42 G N -0.407 108.406 108.800 0.022 0.000 2.843 42 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.205 42 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.205 42 G C 0.923 175.843 174.900 0.033 0.000 1.160 42 G CA 0.382 45.492 45.100 0.017 0.000 0.819 42 G HN 0.625 nan 8.290 nan 0.000 0.516 43 Q N -1.320 118.516 119.800 0.060 0.000 2.013 43 Q HA 0.289 4.629 4.340 -0.000 0.000 0.233 43 Q C 0.506 176.563 176.000 0.094 0.000 0.834 43 Q CA -0.311 55.540 55.803 0.079 0.000 1.040 43 Q CB 0.522 29.318 28.738 0.096 0.000 1.248 43 Q HN 0.262 nan 8.270 nan 0.000 0.425 44 L N -0.724 120.544 121.223 0.075 0.000 2.586 44 L HA 0.258 4.598 4.340 -0.000 0.000 0.204 44 L C 1.347 178.241 176.870 0.040 0.000 1.053 44 L CA 1.292 56.166 54.840 0.057 0.000 0.856 44 L CB 0.645 42.735 42.059 0.051 0.000 1.192 44 L HN -0.067 nan 8.230 nan 0.000 0.484 45 S N 1.100 116.815 115.700 0.026 0.000 2.906 45 S HA -0.031 4.439 4.470 -0.000 0.000 0.234 45 S C 1.451 176.113 174.600 0.103 0.000 0.973 45 S CA 0.043 58.251 58.200 0.013 0.000 1.036 45 S CB -0.321 62.841 63.200 -0.064 0.000 0.798 45 S HN 0.433 nan 8.310 nan 0.000 0.498 46 Q N 2.512 122.362 119.800 0.084 0.000 2.354 46 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 46 Q C 1.342 177.392 176.000 0.083 0.000 0.933 46 Q CA 1.477 57.329 55.803 0.081 0.000 0.901 46 Q CB -0.404 28.370 28.738 0.061 0.000 1.007 46 Q HN 0.705 nan 8.270 nan 0.000 0.495 47 N N -0.421 118.330 118.700 0.085 0.000 2.270 47 N HA -0.203 4.537 4.740 -0.000 0.000 0.181 47 N C 1.920 177.499 175.510 0.114 0.000 1.016 47 N CA 1.194 54.289 53.050 0.074 0.000 0.870 47 N CB -0.873 37.648 38.487 0.057 0.000 0.979 47 N HN 0.358 nan 8.380 nan 0.000 0.431 48 H N -0.199 118.877 119.070 0.010 0.000 2.407 48 H HA -0.168 4.388 4.556 -0.000 0.000 0.293 48 H C 0.808 176.140 175.328 0.007 0.000 1.122 48 H CA 1.468 57.521 56.048 0.008 0.000 1.232 48 H CB 0.316 30.084 29.762 0.010 0.000 1.361 48 H HN 0.176 nan 8.280 nan 0.000 0.498 49 K N 0.239 120.672 120.400 0.056 0.000 2.629 49 K HA 0.121 4.441 4.320 -0.000 0.000 0.239 49 K C 0.927 177.530 176.600 0.004 0.000 1.102 49 K CA -0.269 56.005 56.287 -0.021 0.000 1.019 49 K CB -0.378 32.114 32.500 -0.013 0.000 1.481 49 K HN 0.058 nan 8.250 nan 0.000 0.455 50 I N 3.517 124.098 120.570 0.018 0.000 3.376 50 I HA -0.105 4.065 4.170 -0.000 0.000 0.308 50 I C 1.013 177.142 176.117 0.022 0.000 1.159 50 I CA 1.120 62.431 61.300 0.018 0.000 1.914 50 I CB -1.416 36.597 38.000 0.023 0.000 1.634 50 I HN 0.554 nan 8.210 nan 0.000 0.913 51 R N 1.986 122.494 120.500 0.014 0.000 1.754 51 R HA -0.105 4.235 4.340 -0.000 0.000 0.418 51 R C 0.116 176.423 176.300 0.011 0.000 0.302 51 R CA 0.605 56.714 56.100 0.015 0.000 1.361 51 R CB -0.369 29.944 30.300 0.023 0.000 1.923 51 R HN 0.630 nan 8.270 nan 0.000 0.271 52 D N -0.046 120.355 120.400 0.002 0.000 2.797 52 D HA -0.001 4.639 4.640 -0.000 0.000 0.151 52 D C 1.107 177.391 176.300 -0.026 0.000 1.472 52 D CA 0.386 54.380 54.000 -0.010 0.000 1.553 52 D CB -0.451 40.340 40.800 -0.014 0.000 1.590 52 D HN 0.085 nan 8.370 nan 0.000 0.217 53 L N 0.245 121.440 121.223 -0.047 0.000 2.834 53 L HA 0.158 4.498 4.340 -0.000 0.000 0.252 53 L C 0.432 177.285 176.870 -0.027 0.000 1.152 53 L CA 0.997 55.808 54.840 -0.049 0.000 0.898 53 L CB -0.245 41.772 42.059 -0.070 0.000 1.078 53 L HN 0.018 nan 8.230 nan 0.000 0.439 54 K N 0.063 120.453 120.400 -0.017 0.000 2.603 54 K HA 0.164 4.484 4.320 -0.000 0.000 0.195 54 K C 0.646 177.242 176.600 -0.006 0.000 1.213 54 K CA -0.130 56.151 56.287 -0.009 0.000 1.084 54 K CB 0.793 33.291 32.500 -0.005 0.000 0.981 54 K HN 0.254 nan 8.250 nan 0.000 0.577 55 R N 0.985 121.481 120.500 -0.007 0.000 2.600 55 R HA 0.129 4.469 4.340 -0.000 0.000 0.392 55 R C -0.469 175.828 176.300 -0.006 0.000 1.032 55 R CA -0.040 56.058 56.100 -0.004 0.000 1.139 55 R CB 0.650 30.950 30.300 -0.001 0.000 1.400 55 R HN -0.103 nan 8.270 nan 0.000 0.566 56 Q N 2.000 121.795 119.800 -0.010 0.000 2.503 56 Q HA 0.249 4.589 4.340 -0.000 0.000 0.227 56 Q C -0.576 175.419 176.000 -0.008 0.000 1.109 56 Q CA -0.088 55.709 55.803 -0.011 0.000 0.922 56 Q CB 0.931 29.659 28.738 -0.017 0.000 1.249 56 Q HN 0.464 nan 8.270 nan 0.000 0.530 57 I N -1.466 119.100 120.570 -0.006 0.000 2.468 57 I HA 0.718 4.888 4.170 -0.000 0.000 0.285 57 I C -0.406 175.708 176.117 -0.004 0.000 1.039 57 I CA -1.341 59.956 61.300 -0.005 0.000 1.074 57 I CB 1.930 39.928 38.000 -0.003 0.000 1.228 57 I HN 0.229 nan 8.210 nan 0.000 0.436 58 A N 5.201 128.018 122.820 -0.004 0.000 2.395 58 A HA 0.419 4.739 4.320 -0.000 0.000 0.286 58 A C 0.378 177.961 177.584 -0.003 0.000 1.193 58 A CA -0.429 51.606 52.037 -0.004 0.000 0.852 58 A CB 0.019 19.017 19.000 -0.004 0.000 1.118 58 A HN 0.770 nan 8.150 nan 0.000 0.524 59 R N 2.469 122.968 120.500 -0.002 0.000 2.540 59 R HA 0.184 4.524 4.340 -0.000 0.000 0.317 59 R C 0.457 176.756 176.300 -0.002 0.000 1.233 59 R CA -0.007 56.092 56.100 -0.002 0.000 1.003 59 R CB -0.787 29.512 30.300 -0.001 0.000 1.034 59 R HN 0.794 nan 8.270 nan 0.000 0.483 60 L N 3.577 124.799 121.223 -0.002 0.000 2.638 60 L HA 0.188 4.527 4.340 -0.000 0.000 0.158 60 L C 0.181 177.050 176.870 -0.001 0.000 1.081 60 L CA 0.338 55.177 54.840 -0.002 0.000 1.434 60 L CB -0.102 41.956 42.059 -0.002 0.000 2.076 60 L HN 0.738 nan 8.230 nan 0.000 0.470 61 L N -1.703 119.519 121.223 -0.001 0.000 4.054 61 L HA -0.078 4.262 4.340 -0.000 0.000 0.475 61 L C -0.213 176.656 176.870 -0.001 0.000 1.166 61 L CA 0.594 55.433 54.840 -0.001 0.000 0.688 61 L CB -3.182 38.876 42.059 -0.001 0.000 1.512 61 L HN 0.977 nan 8.230 nan 0.000 0.799 62 T N 0.000 114.553 114.554 -0.001 0.000 3.816 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 62 T CA 0.000 nan 62.100 nan 0.000 1.349 62 T CB 0.000 nan 68.868 nan 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658