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 3cs5_1_A DATA FIRST_RESID 12 DATA SEQUENCE VEQQFDLQKY RQQVRDISRE DLEDLFIEVV RQKMAHENIF KGMIRQGS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 175.634 176.094 -0.767 0.000 1.182 12 V CA 0.000 62.071 62.300 -0.381 0.000 1.235 12 V CB 0.000 31.682 31.823 -0.234 0.000 1.184 13 E N 0.470 120.290 120.200 -0.633 0.000 2.110 13 E HA -0.401 3.948 4.350 -0.001 0.000 0.225 13 E C 1.990 178.344 176.600 -0.411 0.000 1.063 13 E CA 2.880 58.961 56.400 -0.531 0.000 0.906 13 E CB -0.180 29.499 29.700 -0.036 0.000 0.795 13 E HN 0.656 nan 8.360 nan 0.000 0.479 14 Q N -0.016 119.671 119.800 -0.188 0.000 2.197 14 Q HA -0.293 4.046 4.340 -0.001 0.000 0.211 14 Q C 2.192 178.137 176.000 -0.092 0.000 0.993 14 Q CA 2.061 57.824 55.803 -0.067 0.000 0.883 14 Q CB -0.180 28.534 28.738 -0.041 0.000 0.916 14 Q HN 0.379 nan 8.270 nan 0.000 0.418 15 Q N -0.395 119.256 119.800 -0.249 0.000 2.170 15 Q HA -0.147 4.193 4.340 -0.001 0.000 0.203 15 Q C 1.703 177.661 176.000 -0.070 0.000 0.976 15 Q CA 1.409 57.107 55.803 -0.176 0.000 0.858 15 Q CB -0.181 28.419 28.738 -0.230 0.000 0.907 15 Q HN 0.458 nan 8.270 nan 0.000 0.433 16 F N 0.922 120.886 119.950 0.023 0.000 2.051 16 F HA -0.241 4.286 4.527 -0.001 0.000 0.296 16 F C 2.135 177.938 175.800 0.005 0.000 1.122 16 F CA 0.516 58.520 58.000 0.006 0.000 1.201 16 F CB -0.405 38.590 39.000 -0.008 0.000 0.978 16 F HN 0.043 nan 8.300 nan 0.000 0.472 17 D N 1.033 121.541 120.400 0.180 0.000 2.230 17 D HA -0.226 4.414 4.640 -0.001 0.000 0.189 17 D C 2.381 178.814 176.300 0.223 0.000 1.006 17 D CA 1.495 55.565 54.000 0.116 0.000 0.853 17 D CB -0.567 40.368 40.800 0.226 0.000 0.959 17 D HN 0.132 nan 8.370 nan 0.000 0.449 18 L N 0.333 121.721 121.223 0.274 0.000 1.963 18 L HA -0.292 4.047 4.340 -0.001 0.000 0.220 18 L C 2.724 179.712 176.870 0.198 0.000 1.076 18 L CA 1.831 56.826 54.840 0.257 0.000 0.772 18 L CB -0.735 41.391 42.059 0.112 0.000 0.892 18 L HN 0.233 nan 8.230 nan 0.000 0.435 19 Q N -0.243 119.636 119.800 0.131 0.000 2.096 19 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 19 Q C 2.159 178.204 176.000 0.075 0.000 0.982 19 Q CA 1.585 57.448 55.803 0.099 0.000 0.850 19 Q CB -0.175 28.623 28.738 0.101 0.000 0.901 19 Q HN 0.499 nan 8.270 nan 0.000 0.422 20 K N 0.182 120.607 120.400 0.042 0.000 2.063 20 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 20 K C 1.718 178.281 176.600 -0.062 0.000 1.048 20 K CA 1.474 57.728 56.287 -0.055 0.000 0.928 20 K CB -0.204 32.206 32.500 -0.151 0.000 0.713 20 K HN 0.261 nan 8.250 nan 0.000 0.442 21 Y N 1.069 121.391 120.300 0.038 0.000 2.639 21 Y HA -0.055 4.495 4.550 -0.000 0.000 0.297 21 Y C 2.115 178.032 175.900 0.028 0.000 1.151 21 Y CA 0.502 58.621 58.100 0.031 0.000 1.335 21 Y CB -0.055 38.422 38.460 0.029 0.000 0.994 21 Y HN 0.035 nan 8.280 nan 0.000 0.548 22 R N 0.144 120.735 120.500 0.152 0.000 2.055 22 R HA -0.124 4.215 4.340 -0.001 0.000 0.226 22 R C 2.025 178.365 176.300 0.068 0.000 1.135 22 R CA 1.415 57.575 56.100 0.099 0.000 0.959 22 R CB -0.578 29.768 30.300 0.076 0.000 0.854 22 R HN 0.429 nan 8.270 nan 0.000 0.431 23 Q N 1.468 121.297 119.800 0.049 0.000 2.062 23 Q HA -0.269 4.070 4.340 -0.001 0.000 0.209 23 Q C 2.112 178.132 176.000 0.034 0.000 0.996 23 Q CA 2.027 57.848 55.803 0.031 0.000 0.859 23 Q CB -0.412 28.335 28.738 0.014 0.000 0.920 23 Q HN 0.442 nan 8.270 nan 0.000 0.415 24 Q N -0.041 119.783 119.800 0.041 0.000 2.248 24 Q HA -0.141 4.199 4.340 -0.001 0.000 0.208 24 Q C 1.745 177.777 176.000 0.054 0.000 0.984 24 Q CA 1.497 57.328 55.803 0.046 0.000 0.875 24 Q CB 0.018 28.794 28.738 0.063 0.000 0.910 24 Q HN 0.259 nan 8.270 nan 0.000 0.433 25 V N -0.595 119.355 119.914 0.061 0.000 3.661 25 V HA 0.066 4.186 4.120 -0.001 0.000 0.271 25 V C 1.293 177.410 176.094 0.038 0.000 1.315 25 V CA 0.328 62.662 62.300 0.057 0.000 1.072 25 V CB 0.168 32.035 31.823 0.073 0.000 0.830 25 V HN 0.153 nan 8.190 nan 0.000 0.443 26 R N 0.444 120.964 120.500 0.033 0.000 2.426 26 R HA 0.175 4.515 4.340 -0.001 0.000 0.263 26 R C 0.398 176.708 176.300 0.018 0.000 0.961 26 R CA 0.295 56.408 56.100 0.023 0.000 1.086 26 R CB 0.224 30.537 30.300 0.022 0.000 1.186 26 R HN 0.577 nan 8.270 nan 0.000 0.537 27 D N 0.436 120.848 120.400 0.020 0.000 2.415 27 D HA 0.040 4.680 4.640 -0.001 0.000 0.269 27 D C 0.904 177.215 176.300 0.018 0.000 1.099 27 D CA -0.034 53.976 54.000 0.016 0.000 0.865 27 D CB 0.553 41.362 40.800 0.015 0.000 1.359 27 D HN 0.166 nan 8.370 nan 0.000 0.506 28 I N 2.153 122.737 120.570 0.023 0.000 2.752 28 I HA 0.071 4.241 4.170 -0.001 0.000 0.287 28 I C 0.902 177.030 176.117 0.019 0.000 1.188 28 I CA -0.518 60.797 61.300 0.025 0.000 1.427 28 I CB 0.569 38.589 38.000 0.034 0.000 1.365 28 I HN -0.190 nan 8.210 nan 0.000 0.585 29 S N 5.204 120.914 115.700 0.017 0.000 2.634 29 S HA 0.297 4.767 4.470 -0.001 0.000 0.261 29 S C 1.048 175.655 174.600 0.013 0.000 1.271 29 S CA -0.529 57.679 58.200 0.013 0.000 0.985 29 S CB 1.362 64.569 63.200 0.012 0.000 0.968 29 S HN 0.836 nan 8.310 nan 0.000 0.568 30 R N 1.061 121.566 120.500 0.009 0.000 2.205 30 R HA -0.205 4.135 4.340 -0.001 0.000 0.221 30 R C 2.416 178.723 176.300 0.011 0.000 1.101 30 R CA 2.588 58.691 56.100 0.006 0.000 0.869 30 R CB -0.846 29.456 30.300 0.003 0.000 0.815 30 R HN 0.921 nan 8.270 nan 0.000 0.434 31 E N 0.026 120.234 120.200 0.014 0.000 2.077 31 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 31 E C 1.642 178.258 176.600 0.027 0.000 0.989 31 E CA 1.520 57.932 56.400 0.019 0.000 0.800 31 E CB -0.216 29.495 29.700 0.018 0.000 0.746 31 E HN 0.374 nan 8.360 nan 0.000 0.452 32 D N -0.039 120.376 120.400 0.025 0.000 2.378 32 D HA -0.075 4.565 4.640 -0.001 0.000 0.222 32 D C 0.997 177.320 176.300 0.037 0.000 0.980 32 D CA 0.368 54.386 54.000 0.030 0.000 0.907 32 D CB 0.183 40.998 40.800 0.025 0.000 0.899 32 D HN 0.098 nan 8.370 nan 0.000 0.527 33 L N -0.691 120.552 121.223 0.035 0.000 2.769 33 L HA 0.295 4.634 4.340 -0.001 0.000 0.240 33 L C 0.931 177.834 176.870 0.054 0.000 1.163 33 L CA 0.534 55.400 54.840 0.042 0.000 0.962 33 L CB 0.159 42.234 42.059 0.026 0.000 1.258 33 L HN -0.139 nan 8.230 nan 0.000 0.513 34 E N -1.332 118.902 120.200 0.058 0.000 2.290 34 E HA 0.006 4.355 4.350 -0.001 0.000 0.199 34 E C 0.727 177.393 176.600 0.111 0.000 0.912 34 E CA 0.484 56.932 56.400 0.080 0.000 0.924 34 E CB 0.213 29.944 29.700 0.051 0.000 0.901 34 E HN 0.337 nan 8.360 nan 0.000 0.487 35 D N 0.797 121.243 120.400 0.077 0.000 2.348 35 D HA -0.013 4.626 4.640 -0.001 0.000 0.216 35 D C 1.049 177.386 176.300 0.062 0.000 0.970 35 D CA 0.646 54.683 54.000 0.063 0.000 0.889 35 D CB 0.240 41.066 40.800 0.042 0.000 0.912 35 D HN 0.105 nan 8.370 nan 0.000 0.524 36 L N -0.807 120.465 121.223 0.083 0.000 2.791 36 L HA 0.244 4.584 4.340 -0.001 0.000 0.239 36 L C 0.796 177.731 176.870 0.109 0.000 1.203 36 L CA -0.134 54.747 54.840 0.069 0.000 1.002 36 L CB 0.036 42.136 42.059 0.067 0.000 1.295 36 L HN -0.096 nan 8.230 nan 0.000 0.504 37 F N 0.448 120.396 119.950 -0.004 0.000 2.746 37 F HA 0.235 4.762 4.527 -0.000 0.000 0.313 37 F C 1.781 177.578 175.800 -0.006 0.000 1.095 37 F CA -0.066 57.928 58.000 -0.009 0.000 1.224 37 F CB 0.587 39.581 39.000 -0.010 0.000 1.060 37 F HN -0.000 nan 8.300 nan 0.000 0.584 38 I N -2.573 118.015 120.570 0.029 0.000 2.585 38 I HA 0.064 4.234 4.170 -0.001 0.000 0.254 38 I C 1.349 177.422 176.117 -0.073 0.000 1.129 38 I CA 0.937 62.227 61.300 -0.016 0.000 1.455 38 I CB -0.682 37.342 38.000 0.040 0.000 1.111 38 I HN -0.003 nan 8.210 nan 0.000 0.433 39 E N 1.582 121.746 120.200 -0.059 0.000 2.347 39 E HA -0.051 4.298 4.350 -0.001 0.000 0.196 39 E C 2.354 178.896 176.600 -0.096 0.000 1.008 39 E CA 0.705 57.072 56.400 -0.055 0.000 0.852 39 E CB 0.239 29.925 29.700 -0.023 0.000 0.783 39 E HN 0.412 nan 8.360 nan 0.000 0.505 40 V N 0.717 120.519 119.914 -0.187 0.000 2.331 40 V HA -0.156 3.964 4.120 -0.001 0.000 0.242 40 V C 2.173 178.098 176.094 -0.282 0.000 1.034 40 V CA 1.093 63.241 62.300 -0.252 0.000 1.027 40 V CB 0.079 31.661 31.823 -0.403 0.000 0.667 40 V HN 0.105 nan 8.190 nan 0.000 0.457 41 V N 0.155 119.823 119.914 -0.411 0.000 3.078 41 V HA -0.137 3.983 4.120 -0.001 0.000 0.265 41 V C 2.352 178.361 176.094 -0.140 0.000 1.122 41 V CA 1.307 63.432 62.300 -0.292 0.000 1.141 41 V CB -1.231 30.404 31.823 -0.313 0.000 0.735 41 V HN 0.456 nan 8.190 nan 0.000 0.498 42 R N -0.017 120.416 120.500 -0.113 0.000 2.057 42 R HA -0.096 4.243 4.340 -0.001 0.000 0.229 42 R C 2.387 178.674 176.300 -0.022 0.000 1.136 42 R CA 1.311 57.379 56.100 -0.053 0.000 0.952 42 R CB -0.323 29.952 30.300 -0.041 0.000 0.848 42 R HN 0.488 nan 8.270 nan 0.000 0.430 43 Q N 1.328 121.111 119.800 -0.027 0.000 1.861 43 Q HA -0.263 4.077 4.340 -0.001 0.000 0.242 43 Q C 1.888 177.992 176.000 0.172 0.000 1.025 43 Q CA 2.562 58.398 55.803 0.056 0.000 0.886 43 Q CB -0.071 28.679 28.738 0.020 0.000 0.969 43 Q HN 0.193 nan 8.270 nan 0.000 0.418 44 K N -0.393 120.022 120.400 0.025 0.000 2.117 44 K HA -0.268 4.052 4.320 -0.001 0.000 0.215 44 K C 1.955 178.613 176.600 0.096 0.000 1.053 44 K CA 2.172 58.426 56.287 -0.054 0.000 0.935 44 K CB -0.345 32.069 32.500 -0.142 0.000 0.719 44 K HN 0.259 nan 8.250 nan 0.000 0.460 45 M N 0.311 119.948 119.600 0.061 0.000 2.175 45 M HA -0.002 4.478 4.480 -0.001 0.000 0.264 45 M C 2.487 178.837 176.300 0.082 0.000 1.063 45 M CA 1.589 56.923 55.300 0.056 0.000 1.119 45 M CB -1.281 31.329 32.600 0.016 0.000 1.377 45 M HN 0.294 nan 8.290 nan 0.000 0.415 46 A N -0.287 122.583 122.820 0.083 0.000 1.986 46 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 46 A C 1.817 179.393 177.584 -0.014 0.000 1.171 46 A CA 1.976 54.020 52.037 0.013 0.000 0.640 46 A CB -1.043 17.929 19.000 -0.046 0.000 0.811 46 A HN 0.572 nan 8.150 nan 0.000 0.451 47 H N -0.658 118.415 119.070 0.005 0.000 2.448 47 H HA 0.068 4.624 4.556 -0.000 0.000 0.292 47 H C 1.989 177.354 175.328 0.062 0.000 1.035 47 H CA 1.028 57.093 56.048 0.028 0.000 1.349 47 H CB -0.141 29.626 29.762 0.008 0.000 1.425 47 H HN 0.563 nan 8.280 nan 0.000 0.539 48 E N 0.733 121.041 120.200 0.180 0.000 2.070 48 E HA -0.208 4.142 4.350 -0.001 0.000 0.197 48 E C 1.435 178.108 176.600 0.122 0.000 1.004 48 E CA 1.313 57.795 56.400 0.138 0.000 0.805 48 E CB -0.164 29.586 29.700 0.083 0.000 0.744 48 E HN 0.406 nan 8.360 nan 0.000 0.451 49 N N -0.069 118.677 118.700 0.077 0.000 2.573 49 N HA -0.087 4.652 4.740 -0.001 0.000 0.187 49 N C 1.202 176.734 175.510 0.037 0.000 1.107 49 N CA 0.451 53.526 53.050 0.041 0.000 0.918 49 N CB 0.170 38.667 38.487 0.018 0.000 0.966 49 N HN 0.106 nan 8.380 nan 0.000 0.448 50 I N -1.236 119.380 120.570 0.076 0.000 2.947 50 I HA 0.039 4.209 4.170 -0.001 0.000 0.263 50 I C 1.594 177.788 176.117 0.127 0.000 1.130 50 I CA 0.162 61.503 61.300 0.068 0.000 1.448 50 I CB -0.935 37.089 38.000 0.039 0.000 1.222 50 I HN -0.004 nan 8.210 nan 0.000 0.453 51 F N 2.382 122.352 119.950 0.033 0.000 2.075 51 F HA -0.209 4.318 4.527 -0.001 0.000 0.297 51 F C 2.461 178.269 175.800 0.013 0.000 1.113 51 F CA 1.847 59.862 58.000 0.025 0.000 1.218 51 F CB -0.424 38.593 39.000 0.029 0.000 0.984 51 F HN -0.064 nan 8.300 nan 0.000 0.472 52 K N -0.015 120.358 120.400 -0.046 0.000 2.032 52 K HA -0.246 4.074 4.320 -0.001 0.000 0.218 52 K C 2.322 178.835 176.600 -0.146 0.000 1.054 52 K CA 1.738 57.946 56.287 -0.133 0.000 0.941 52 K CB -1.329 31.160 32.500 -0.018 0.000 0.720 52 K HN 0.490 nan 8.250 nan 0.000 0.449 53 G N 1.120 109.879 108.800 -0.068 0.000 2.505 53 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.220 53 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.220 53 G C 1.400 176.248 174.900 -0.087 0.000 1.145 53 G CA 1.027 46.092 45.100 -0.058 0.000 0.761 53 G HN 0.126 nan 8.290 nan 0.000 0.571 54 M N 0.620 120.154 119.600 -0.109 0.000 2.254 54 M HA 0.147 4.627 4.480 -0.001 0.000 0.265 54 M C 2.510 178.675 176.300 -0.226 0.000 1.066 54 M CA 0.454 55.684 55.300 -0.117 0.000 1.123 54 M CB -0.593 31.995 32.600 -0.019 0.000 1.388 54 M HN 0.499 nan 8.290 nan 0.000 0.425 55 I N -1.505 118.826 120.570 -0.399 0.000 3.226 55 I HA -0.015 4.155 4.170 -0.001 0.000 0.277 55 I C 0.260 176.252 176.117 -0.209 0.000 1.243 55 I CA 0.226 61.295 61.300 -0.385 0.000 1.459 55 I CB -0.334 37.302 38.000 -0.606 0.000 1.093 55 I HN 0.068 nan 8.210 nan 0.000 0.453 56 R N 1.706 122.109 120.500 -0.162 0.000 3.256 56 R HA 0.447 4.787 4.340 -0.001 0.000 0.263 56 R C 0.087 176.342 176.300 -0.074 0.000 1.388 56 R CA -0.134 55.906 56.100 -0.100 0.000 1.580 56 R CB 0.257 30.509 30.300 -0.080 0.000 1.255 56 R HN 0.292 nan 8.270 nan 0.000 0.640 57 Q N -0.499 119.259 119.800 -0.071 0.000 1.370 57 Q HA 0.011 4.351 4.340 -0.001 0.000 0.143 57 Q C 1.036 177.009 176.000 -0.044 0.000 0.648 57 Q CA 0.586 56.358 55.803 -0.052 0.000 0.641 57 Q CB 0.672 29.380 28.738 -0.050 0.000 1.126 57 Q HN 0.634 nan 8.270 nan 0.000 0.340 58 G N 0.842 109.608 108.800 -0.058 0.000 2.608 58 G HA2 0.037 3.996 3.960 -0.001 0.000 0.210 58 G HA3 0.037 3.996 3.960 -0.001 0.000 0.210 58 G C 0.741 175.617 174.900 -0.039 0.000 1.139 58 G CA 0.821 45.893 45.100 -0.047 0.000 0.812 58 G HN 0.272 nan 8.290 nan 0.000 0.529 59 S N 0.000 115.673 115.700 -0.046 0.000 2.498 59 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 59 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 59 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517