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 1zbe_1_4 DATA FIRST_RESID 15 DATA SEQUENCE SGNTGSIINN YYMQQYQNSM STQLGXXXXX XXXXXXXXXX XXXXXXXTQN DATA SEQUENCE NDWFSKLASS AFTGLFGALL A 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.611 174.600 0.018 0.000 0.000 15 S CA 0.000 58.212 58.200 0.020 0.000 0.000 15 S CB 0.000 63.213 63.200 0.021 0.000 0.000 16 G N 1.073 109.883 108.800 0.017 0.000 2.662 16 G HA2 0.552 4.512 3.960 -0.000 0.000 0.302 16 G HA3 0.552 4.512 3.960 -0.000 0.000 0.302 16 G C -0.442 174.466 174.900 0.015 0.000 1.389 16 G CA -0.293 44.816 45.100 0.015 0.000 0.998 16 G HN 1.116 nan 8.290 nan 0.000 0.502 17 N N 0.258 118.966 118.700 0.013 0.000 2.688 17 N HA -0.191 4.549 4.740 -0.000 0.000 0.258 17 N C -0.735 174.785 175.510 0.015 0.000 1.016 17 N CA 1.235 54.293 53.050 0.013 0.000 0.747 17 N CB -0.322 38.172 38.487 0.011 0.000 0.895 17 N HN 0.495 nan 8.380 nan 0.000 0.543 18 T N -0.314 114.251 114.554 0.017 0.000 3.172 18 T HA 0.487 4.837 4.350 -0.000 0.000 0.320 18 T C 0.266 174.978 174.700 0.019 0.000 1.085 18 T CA 0.071 62.183 62.100 0.021 0.000 1.052 18 T CB 1.675 70.558 68.868 0.024 0.000 1.107 18 T HN 0.311 nan 8.240 nan 0.000 0.458 19 G N 1.752 110.563 108.800 0.019 0.000 4.921 19 G HA2 0.399 4.359 3.960 -0.000 0.000 0.248 19 G HA3 0.399 4.359 3.960 -0.000 0.000 0.248 19 G C -0.215 174.696 174.900 0.019 0.000 1.026 19 G CA -0.474 44.637 45.100 0.017 0.000 0.825 19 G HN 0.618 nan 8.290 nan 0.000 0.538 20 S N 0.932 116.646 115.700 0.023 0.000 2.475 20 S HA 0.333 4.803 4.470 -0.000 0.000 0.281 20 S C 1.252 175.866 174.600 0.023 0.000 1.198 20 S CA -0.732 57.483 58.200 0.024 0.000 1.063 20 S CB 1.913 65.132 63.200 0.032 0.000 0.972 20 S HN 0.102 nan 8.310 nan 0.000 0.486 21 I N 2.048 122.630 120.570 0.019 0.000 2.233 21 I HA -0.004 4.166 4.170 -0.000 0.000 0.243 21 I C 0.828 176.957 176.117 0.019 0.000 1.093 21 I CA 0.988 62.298 61.300 0.017 0.000 1.380 21 I CB -0.500 37.508 38.000 0.013 0.000 1.067 21 I HN 0.533 nan 8.210 nan 0.000 0.413 22 I N 1.449 122.032 120.570 0.022 0.000 2.588 22 I HA -0.073 4.097 4.170 -0.000 0.000 0.283 22 I C 0.773 176.909 176.117 0.032 0.000 1.119 22 I CA 0.275 61.590 61.300 0.025 0.000 1.419 22 I CB -0.203 37.812 38.000 0.026 0.000 1.394 22 I HN 0.123 nan 8.210 nan 0.000 0.562 23 N N 4.794 123.511 118.700 0.029 0.000 2.395 23 N HA -0.083 4.657 4.740 -0.000 0.000 0.246 23 N C 0.013 175.550 175.510 0.046 0.000 1.246 23 N CA 0.321 53.389 53.050 0.030 0.000 0.879 23 N CB 0.322 38.818 38.487 0.015 0.000 1.098 23 N HN 0.565 nan 8.380 nan 0.000 0.444 24 N N 1.970 120.703 118.700 0.056 0.000 2.492 24 N HA -0.119 4.621 4.740 -0.000 0.000 0.260 24 N C 0.389 175.940 175.510 0.069 0.000 1.215 24 N CA 0.196 53.301 53.050 0.092 0.000 0.923 24 N CB 0.280 38.835 38.487 0.114 0.000 1.092 24 N HN 0.651 nan 8.380 nan 0.000 0.448 25 Y N 3.754 124.013 120.300 -0.068 0.000 2.395 25 Y HA 0.012 4.562 4.550 -0.000 0.000 0.293 25 Y C -0.256 175.409 175.900 -0.391 0.000 1.123 25 Y CA 0.917 58.865 58.100 -0.253 0.000 1.227 25 Y CB 0.137 38.369 38.460 -0.380 0.000 1.012 25 Y HN 0.503 nan 8.280 nan 0.000 0.552 26 Y N 0.655 120.991 120.300 0.060 0.000 2.387 26 Y HA 0.331 4.881 4.550 -0.000 0.000 0.330 26 Y C 0.336 176.225 175.900 -0.017 0.000 1.133 26 Y CA -1.343 56.742 58.100 -0.026 0.000 1.152 26 Y CB 0.770 39.273 38.460 0.072 0.000 1.215 26 Y HN -0.189 nan 8.280 nan 0.000 0.466 27 M N 1.706 121.371 119.600 0.108 0.000 2.250 27 M HA -0.040 4.440 4.480 -0.000 0.000 0.325 27 M C 1.589 178.010 176.300 0.202 0.000 1.084 27 M CA 0.403 55.780 55.300 0.129 0.000 1.161 27 M CB 0.465 33.156 32.600 0.152 0.000 1.481 27 M HN 0.804 nan 8.290 nan 0.000 0.449 28 Q N 1.561 121.440 119.800 0.132 0.000 2.135 28 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 28 Q C 1.731 177.796 176.000 0.108 0.000 0.981 28 Q CA 2.076 57.945 55.803 0.109 0.000 0.856 28 Q CB 0.017 28.795 28.738 0.067 0.000 0.902 28 Q HN 0.805 nan 8.270 nan 0.000 0.425 29 Q N -1.802 118.066 119.800 0.114 0.000 2.541 29 Q HA -0.146 4.194 4.340 -0.000 0.000 0.215 29 Q C 0.490 176.440 176.000 -0.084 0.000 0.977 29 Q CA 0.995 56.809 55.803 0.017 0.000 0.934 29 Q CB 0.024 28.752 28.738 -0.017 0.000 0.988 29 Q HN 0.434 nan 8.270 nan 0.000 0.521 30 Y N -0.267 120.055 120.300 0.037 0.000 2.607 30 Y HA 0.084 4.634 4.550 -0.000 0.000 0.276 30 Y C 2.285 178.192 175.900 0.012 0.000 1.117 30 Y CA 0.364 58.480 58.100 0.027 0.000 1.273 30 Y CB 0.370 38.862 38.460 0.053 0.000 1.282 30 Y HN 0.081 nan 8.280 nan 0.000 0.514 31 Q N 1.090 121.013 119.800 0.204 0.000 2.079 31 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 31 Q C -0.424 175.615 176.000 0.064 0.000 0.974 31 Q CA 1.474 57.350 55.803 0.122 0.000 0.840 31 Q CB -0.018 28.802 28.738 0.137 0.000 0.898 31 Q HN 0.410 nan 8.270 nan 0.000 0.430 32 N N -1.574 117.156 118.700 0.050 0.000 2.629 32 N HA 0.398 5.138 4.740 -0.000 0.000 0.279 32 N C -1.669 173.839 175.510 -0.003 0.000 1.344 32 N CA -0.257 52.806 53.050 0.021 0.000 0.789 32 N CB 1.910 40.413 38.487 0.026 0.000 1.508 32 N HN 0.081 nan 8.380 nan 0.000 0.516 33 S N 0.195 115.890 115.700 -0.010 0.000 2.601 33 S HA 0.425 4.895 4.470 -0.000 0.000 0.271 33 S C -0.249 174.342 174.600 -0.016 0.000 1.305 33 S CA -0.695 57.491 58.200 -0.024 0.000 1.022 33 S CB 0.403 63.591 63.200 -0.020 0.000 0.940 33 S HN 0.330 nan 8.310 nan 0.000 0.525 34 M N 2.788 122.374 119.600 -0.024 0.000 2.120 34 M HA 0.325 4.805 4.480 -0.000 0.000 0.354 34 M C 0.116 176.410 176.300 -0.010 0.000 1.287 34 M CA -0.203 55.088 55.300 -0.014 0.000 1.103 34 M CB 0.574 33.162 32.600 -0.020 0.000 1.623 34 M HN 0.701 nan 8.290 nan 0.000 0.471 35 S N 2.283 117.981 115.700 -0.003 0.000 2.580 35 S HA 0.501 4.971 4.470 -0.000 0.000 0.274 35 S C 0.623 175.222 174.600 -0.001 0.000 1.329 35 S CA -0.551 57.648 58.200 -0.001 0.000 1.036 35 S CB 0.756 63.959 63.200 0.005 0.000 0.919 35 S HN 0.756 nan 8.310 nan 0.000 0.515 36 T N 0.814 115.366 114.554 -0.002 0.000 2.926 36 T HA 0.685 5.035 4.350 -0.000 0.000 0.289 36 T C -1.287 173.413 174.700 0.000 0.000 1.054 36 T CA -0.959 61.140 62.100 -0.002 0.000 1.015 36 T CB 1.347 70.212 68.868 -0.005 0.000 1.167 36 T HN 0.425 nan 8.240 nan 0.000 0.526 37 Q N 0.624 120.425 119.800 0.001 0.000 2.484 37 Q HA 0.649 4.989 4.340 -0.000 0.000 0.285 37 Q C -1.305 174.695 176.000 0.000 0.000 1.097 37 Q CA -0.952 54.852 55.803 0.002 0.000 0.802 37 Q CB 2.293 31.033 28.738 0.004 0.000 1.444 37 Q HN 0.849 nan 8.270 nan 0.000 0.429 38 L N -2.329 118.894 121.223 0.000 0.000 2.504 38 L HA 0.876 5.216 4.340 -0.000 0.000 0.265 38 L C -0.146 176.724 176.870 0.000 0.000 0.975 38 L CA -0.392 54.448 54.840 -0.001 0.000 0.864 38 L CB 1.582 43.639 42.059 -0.002 0.000 1.212 38 L HN 0.571 nan 8.230 nan 0.000 0.416 63 Q N 0.748 120.566 119.800 0.029 0.000 2.683 63 Q HA 0.495 4.835 4.340 -0.000 0.000 0.302 63 Q C -0.239 175.783 176.000 0.037 0.000 1.042 63 Q CA -0.767 55.053 55.803 0.029 0.000 0.773 63 Q CB 1.324 30.079 28.738 0.028 0.000 1.508 63 Q HN 0.652 nan 8.270 nan 0.000 0.459 64 N N 0.910 119.631 118.700 0.036 0.000 2.878 64 N HA 0.003 4.743 4.740 -0.000 0.000 0.282 64 N C -0.726 174.818 175.510 0.057 0.000 1.284 64 N CA -0.083 52.991 53.050 0.040 0.000 1.053 64 N CB 0.013 38.517 38.487 0.030 0.000 1.382 64 N HN 0.293 nan 8.380 nan 0.000 0.529 65 N N 1.143 119.883 118.700 0.067 0.000 2.719 65 N HA 0.017 4.757 4.740 -0.000 0.000 0.243 65 N C -1.584 173.998 175.510 0.119 0.000 1.104 65 N CA -0.150 52.955 53.050 0.092 0.000 0.981 65 N CB 0.396 38.928 38.487 0.074 0.000 1.290 65 N HN 0.119 nan 8.380 nan 0.000 0.513 66 D N 3.588 124.068 120.400 0.132 0.000 2.468 66 D HA 0.000 4.640 4.640 -0.000 0.000 0.272 66 D C 0.749 177.145 176.300 0.159 0.000 1.221 66 D CA -0.494 53.599 54.000 0.155 0.000 0.860 66 D CB -0.134 40.728 40.800 0.103 0.000 1.190 66 D HN 0.558 nan 8.370 nan 0.000 0.509 67 W N 2.617 123.899 121.300 -0.030 0.000 2.290 67 W HA -0.315 4.345 4.660 -0.000 0.000 0.328 67 W C 0.672 177.022 176.519 -0.282 0.000 1.272 67 W CA 1.233 58.458 57.345 -0.201 0.000 1.262 67 W CB -0.236 29.014 29.460 -0.350 0.000 1.151 67 W HN 0.291 nan 8.180 nan 0.000 0.473 68 F N 0.865 120.852 119.950 0.063 0.000 2.216 68 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 68 F C 3.006 178.737 175.800 -0.114 0.000 1.085 68 F CA 1.850 59.804 58.000 -0.077 0.000 1.326 68 F CB -1.356 37.676 39.000 0.054 0.000 1.027 68 F HN -0.157 nan 8.300 nan 0.000 0.497 69 S N 0.209 115.945 115.700 0.061 0.000 2.345 69 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 69 S C 2.145 176.692 174.600 -0.087 0.000 1.031 69 S CA 1.369 59.575 58.200 0.011 0.000 0.996 69 S CB -0.195 63.022 63.200 0.028 0.000 0.882 69 S HN 0.315 nan 8.310 nan 0.000 0.445 70 K N 0.387 120.691 120.400 -0.160 0.000 2.020 70 K HA -0.137 4.183 4.320 -0.000 0.000 0.212 70 K C 2.115 178.523 176.600 -0.319 0.000 1.050 70 K CA 1.553 57.703 56.287 -0.229 0.000 0.929 70 K CB -0.578 31.750 32.500 -0.287 0.000 0.714 70 K HN 0.293 nan 8.250 nan 0.000 0.443 71 L N 1.187 122.094 121.223 -0.527 0.000 2.013 71 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 71 L C 2.292 179.028 176.870 -0.224 0.000 1.073 71 L CA 2.064 56.597 54.840 -0.511 0.000 0.753 71 L CB -0.725 40.911 42.059 -0.705 0.000 0.890 71 L HN 0.196 nan 8.230 nan 0.000 0.432 72 A N -1.888 120.856 122.820 -0.128 0.000 1.930 72 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 72 A C 2.304 179.861 177.584 -0.045 0.000 1.175 72 A CA 1.785 53.795 52.037 -0.044 0.000 0.627 72 A CB -0.812 18.191 19.000 0.005 0.000 0.815 72 A HN 0.532 nan 8.150 nan 0.000 0.443 73 S N 0.579 116.242 115.700 -0.061 0.000 2.447 73 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 73 S C 1.949 176.523 174.600 -0.043 0.000 1.006 73 S CA 1.308 59.482 58.200 -0.044 0.000 0.957 73 S CB -0.306 62.865 63.200 -0.047 0.000 0.773 73 S HN 0.861 nan 8.310 nan 0.000 0.507 74 S N 1.299 116.956 115.700 -0.072 0.000 2.593 74 S HA 0.444 4.914 4.470 -0.000 0.000 0.217 74 S C 0.705 175.302 174.600 -0.006 0.000 0.966 74 S CA -0.066 58.100 58.200 -0.056 0.000 0.914 74 S CB -0.295 62.838 63.200 -0.111 0.000 0.776 74 S HN 0.443 nan 8.310 nan 0.000 0.523 75 A N 2.173 124.999 122.820 0.009 0.000 2.511 75 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 75 A C -0.104 177.563 177.584 0.138 0.000 1.069 75 A CA -0.390 51.683 52.037 0.061 0.000 0.763 75 A CB -0.417 18.605 19.000 0.037 0.000 1.001 75 A HN 0.488 nan 8.150 nan 0.000 0.498 76 F N 2.733 122.677 119.950 -0.010 0.000 2.543 76 F HA 0.287 4.814 4.527 -0.000 0.000 0.375 76 F C 1.140 176.942 175.800 0.003 0.000 1.075 76 F CA 0.736 58.735 58.000 -0.002 0.000 1.225 76 F CB 0.594 39.604 39.000 0.017 0.000 1.099 76 F HN 0.544 nan 8.300 nan 0.000 0.561 77 T N 4.396 118.844 114.554 -0.177 0.000 2.999 77 T HA 0.212 4.562 4.350 -0.000 0.000 0.247 77 T C 1.405 175.818 174.700 -0.478 0.000 1.012 77 T CA 0.472 62.409 62.100 -0.271 0.000 1.048 77 T CB -0.245 68.567 68.868 -0.095 0.000 1.020 77 T HN 0.720 nan 8.240 nan 0.000 0.478 78 G N 1.637 110.065 108.800 -0.619 0.000 2.311 78 G HA2 0.342 4.302 3.960 -0.000 0.000 0.274 78 G HA3 0.342 4.302 3.960 -0.000 0.000 0.274 78 G C -0.636 173.941 174.900 -0.537 0.000 1.511 78 G CA 0.069 44.900 45.100 -0.448 0.000 1.041 78 G HN 0.385 nan 8.290 nan 0.000 0.527 79 L N -2.005 119.085 121.223 -0.222 0.000 2.505 79 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 79 L C -1.553 175.465 176.870 0.246 0.000 0.954 79 L CA -0.825 53.995 54.840 -0.035 0.000 0.852 79 L CB 1.978 44.036 42.059 -0.001 0.000 1.282 79 L HN 0.373 nan 8.230 nan 0.000 0.403 80 F N 5.304 125.373 119.950 0.199 0.000 2.420 80 F HA 0.751 5.278 4.527 0.000 0.000 0.352 80 F C 0.792 176.659 175.800 0.111 0.000 1.108 80 F CA 0.629 58.772 58.000 0.239 0.000 1.162 80 F CB 0.673 39.832 39.000 0.265 0.000 1.118 80 F HN 0.825 nan 8.300 nan 0.000 0.510 81 G N 3.136 112.245 108.800 0.515 0.000 2.409 81 G HA2 0.401 4.361 3.960 -0.000 0.000 0.421 81 G HA3 0.401 4.361 3.960 -0.000 0.000 0.421 81 G C -1.669 173.326 174.900 0.159 0.000 1.259 81 G CA -0.552 44.740 45.100 0.319 0.000 1.011 81 G HN 1.234 nan 8.290 nan 0.000 0.497 82 A N -0.476 122.411 122.820 0.111 0.000 2.303 82 A HA 0.797 5.117 4.320 -0.000 0.000 0.317 82 A C 0.022 177.639 177.584 0.055 0.000 1.149 82 A CA -0.447 51.632 52.037 0.069 0.000 0.822 82 A CB 1.335 20.367 19.000 0.054 0.000 1.131 82 A HN 1.667 nan 8.150 nan 0.000 0.493 83 L N 2.304 123.552 121.223 0.040 0.000 2.334 83 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 83 L C -1.246 175.637 176.870 0.021 0.000 1.013 83 L CA -0.632 54.225 54.840 0.030 0.000 0.816 83 L CB 1.562 43.635 42.059 0.024 0.000 1.278 83 L HN 0.759 nan 8.230 nan 0.000 0.431 84 L N 4.263 125.496 121.223 0.016 0.000 2.481 84 L HA 0.432 4.772 4.340 -0.000 0.000 0.255 84 L C -0.051 176.824 176.870 0.009 0.000 1.192 84 L CA -0.208 54.639 54.840 0.012 0.000 0.924 84 L CB 1.339 43.406 42.059 0.012 0.000 1.179 84 L HN 0.803 nan 8.230 nan 0.000 0.491 85 A N 0.000 122.824 122.820 0.007 0.000 0.000 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 85 A CA 0.000 52.039 52.037 0.004 0.000 0.000 85 A CB 0.000 19.002 19.000 0.003 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000