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 1bbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KYICEECGIR XKKPSMLKKH IRTHTDVRPY HCTYCNFSFK TKGNLTKHMK DATA SEQUENCE SKAHSKK 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 K HA 0.000 4.186 4.320 -0.223 0.000 0.191 1 K C 0.000 176.055 176.600 -0.908 0.000 0.988 1 K CA 0.000 55.994 56.287 -0.489 0.000 0.838 1 K CB 0.000 32.338 32.500 -0.270 0.000 1.064 2 Y N 0.346 120.641 120.300 -0.009 0.000 2.580 2 Y HA 0.147 4.693 4.550 -0.008 0.000 0.305 2 Y C -2.153 173.728 175.900 -0.032 0.000 1.069 2 Y CA -0.100 57.992 58.100 -0.013 0.000 1.193 2 Y CB 0.814 39.269 38.460 -0.009 0.000 1.126 2 Y HN 0.226 8.503 8.280 -0.004 0.000 0.610 3 I N -0.304 120.291 120.570 0.042 0.000 2.468 3 I HA 0.510 4.898 4.170 -0.005 -0.221 0.284 3 I C -0.882 175.220 176.117 -0.025 0.000 1.038 3 I CA -1.621 59.680 61.300 0.002 0.000 1.083 3 I CB 2.641 40.641 38.000 -0.002 0.000 1.223 3 I HN -0.395 7.811 8.210 -0.007 0.000 0.443 4 C N 9.763 129.022 119.300 -0.068 0.000 2.592 4 C HA -0.079 4.380 4.460 -0.001 0.000 0.408 4 C C 1.674 176.654 174.990 -0.017 0.000 1.436 4 C CA 0.400 59.394 59.018 -0.039 0.000 1.595 4 C CB 0.701 28.392 27.740 -0.081 0.000 2.487 4 C HN 0.281 8.434 8.230 -0.128 0.000 0.610 5 E N 6.929 127.117 120.200 -0.020 0.000 2.418 5 E HA -0.218 4.123 4.350 -0.016 0.000 0.197 5 E C 0.340 176.927 176.600 -0.021 0.000 1.026 5 E CA 2.493 58.880 56.400 -0.023 0.000 0.862 5 E CB -0.093 29.589 29.700 -0.031 0.000 0.799 5 E HN 0.540 8.887 8.360 -0.021 0.000 0.518 6 E N -1.261 118.922 120.200 -0.029 0.000 2.048 6 E HA -0.074 4.264 4.350 -0.021 0.000 0.193 6 E C 1.567 178.206 176.600 0.065 0.000 0.956 6 E CA 1.358 57.748 56.400 -0.018 0.000 0.846 6 E CB 0.544 30.156 29.700 -0.147 0.000 0.827 6 E HN -0.318 7.966 8.360 -0.034 0.055 0.466 7 C N -2.992 116.399 119.300 0.152 0.000 2.475 7 C HA 0.130 4.676 4.460 0.144 0.000 0.279 7 C C 1.171 176.210 174.990 0.082 0.000 1.322 7 C CA 0.835 59.950 59.018 0.163 0.000 1.734 7 C CB 0.766 28.677 27.740 0.284 0.000 2.005 7 C HN -0.221 8.140 8.230 0.218 0.000 0.495 8 G N -1.115 107.709 108.800 0.040 0.000 2.134 8 G HA2 -0.303 3.789 3.960 -0.004 0.000 0.209 8 G HA3 -0.303 3.667 3.960 0.018 0.000 0.209 8 G C -0.835 174.053 174.900 -0.021 0.000 0.993 8 G CA -0.221 44.882 45.100 0.006 0.000 0.669 8 G HN -0.276 8.039 8.290 0.041 0.000 0.519 9 I N -0.061 120.463 120.570 -0.077 0.000 2.752 9 I HA -0.092 4.056 4.170 -0.037 0.000 0.287 9 I C -0.757 175.306 176.117 -0.091 0.000 1.188 9 I CA 0.126 61.357 61.300 -0.115 0.000 1.427 9 I CB 0.957 38.758 38.000 -0.330 0.000 1.365 9 I HN -0.446 7.709 8.210 -0.091 0.000 0.585 13 K N 1.562 121.748 120.400 -0.357 0.000 2.143 13 K HA 0.390 4.434 4.320 -0.460 0.000 0.272 13 K C -1.113 175.161 176.600 -0.543 0.000 1.001 13 K CA -2.376 53.659 56.287 -0.420 0.000 0.915 13 K CB 0.119 32.502 32.500 -0.195 0.000 1.047 13 K HN -0.420 7.704 8.250 -0.210 0.000 0.458 14 P HA -0.188 4.091 4.420 -0.236 0.000 0.210 14 P C 1.276 178.530 177.300 -0.077 0.000 1.191 14 P CA 2.483 65.434 63.100 -0.248 0.000 0.917 14 P CB -0.037 31.620 31.700 -0.070 0.000 0.778 15 S N -1.437 114.229 115.700 -0.057 0.000 2.414 15 S HA -0.377 4.097 4.470 0.008 0.000 0.241 15 S C 2.105 176.705 174.600 0.000 0.000 1.079 15 S CA 3.079 61.270 58.200 -0.014 0.000 1.087 15 S CB -0.764 62.424 63.200 -0.021 0.000 0.927 15 S HN -0.024 8.243 8.310 -0.073 0.000 0.456 16 M N 0.549 120.134 119.600 -0.026 0.000 2.077 16 M HA -0.160 4.335 4.480 0.025 0.000 0.261 16 M C 1.865 178.201 176.300 0.060 0.000 1.070 16 M CA 2.064 57.368 55.300 0.008 0.000 1.125 16 M CB -0.909 31.676 32.600 -0.025 0.000 1.339 16 M HN -0.294 7.943 8.290 -0.070 0.011 0.409 17 L N -0.048 121.202 121.223 0.046 0.000 2.007 17 L HA -0.182 4.244 4.340 0.143 0.000 0.205 17 L C 1.604 178.574 176.870 0.168 0.000 1.073 17 L CA 2.747 57.666 54.840 0.131 0.000 0.744 17 L CB -1.092 41.083 42.059 0.193 0.000 0.898 17 L HN -0.038 8.116 8.230 -0.029 0.058 0.435 18 K N -1.286 119.198 120.400 0.140 0.000 2.163 18 K HA -0.511 3.892 4.320 0.138 0.000 0.210 18 K C 2.405 179.069 176.600 0.106 0.000 1.048 18 K CA 3.543 59.903 56.287 0.122 0.000 0.928 18 K CB -0.409 32.145 32.500 0.089 0.000 0.716 18 K HN 0.390 8.614 8.250 0.125 0.101 0.459 19 K N -3.152 117.306 120.400 0.096 0.000 2.044 19 K HA -0.243 4.109 4.320 0.052 0.000 0.204 19 K C 2.104 178.756 176.600 0.087 0.000 1.049 19 K CA 2.998 59.329 56.287 0.073 0.000 0.945 19 K CB -0.151 32.382 32.500 0.055 0.000 0.724 19 K HN -0.621 7.665 8.250 0.090 0.018 0.440 20 H N 0.997 120.094 119.070 0.045 0.000 2.290 20 H HA -0.255 4.308 4.556 0.012 0.000 0.298 20 H C 2.857 178.236 175.328 0.084 0.000 1.087 20 H CA 3.454 59.530 56.048 0.046 0.000 1.291 20 H CB -0.077 29.727 29.762 0.070 0.000 1.369 20 H HN -0.835 7.496 8.280 0.219 0.081 0.492 21 I N -0.307 120.489 120.570 0.377 0.000 2.264 21 I HA -0.359 4.158 4.170 0.578 0.000 0.248 21 I C 1.517 177.748 176.117 0.189 0.000 1.111 21 I CA 2.775 64.285 61.300 0.350 0.000 1.382 21 I CB 0.080 38.220 38.000 0.232 0.000 1.060 21 I HN 0.350 8.661 8.210 0.348 0.108 0.418 22 R N -1.888 118.674 120.500 0.102 0.000 2.235 22 R HA -0.252 4.123 4.340 0.059 0.000 0.213 22 R C 1.558 177.852 176.300 -0.010 0.000 1.059 22 R CA 2.798 58.926 56.100 0.047 0.000 0.997 22 R CB -0.309 30.010 30.300 0.032 0.000 0.884 22 R HN -0.524 7.709 8.270 0.110 0.102 0.462 23 T N -0.673 113.829 114.554 -0.085 0.000 2.951 23 T HA -0.289 3.980 4.350 -0.135 0.000 0.268 23 T C 0.200 174.767 174.700 -0.222 0.000 1.073 23 T CA 3.976 65.958 62.100 -0.196 0.000 1.134 23 T CB -0.102 68.558 68.868 -0.346 0.000 0.884 23 T HN -0.365 7.643 8.240 -0.079 0.184 0.479 24 H N -0.492 118.528 119.070 -0.084 0.000 2.562 24 H HA -0.042 4.472 4.556 -0.070 0.000 0.274 24 H C 0.379 175.677 175.328 -0.050 0.000 1.038 24 H CA 1.240 57.255 56.048 -0.055 0.000 1.161 24 H CB -0.143 29.616 29.762 -0.006 0.000 1.318 24 H HN -0.567 7.572 8.280 -0.018 0.130 0.617 25 T N -1.230 113.333 114.554 0.015 0.000 2.759 25 T HA 0.054 4.414 4.350 0.017 0.000 0.181 25 T C 0.345 175.016 174.700 -0.047 0.000 0.682 25 T CA 0.047 62.145 62.100 -0.003 0.000 2.176 25 T CB 1.406 70.271 68.868 -0.005 0.000 2.720 25 T HN -0.553 7.528 8.240 -0.024 0.144 0.380 26 D N -0.188 120.179 120.400 -0.055 0.000 2.822 26 D HA 0.255 4.833 4.640 -0.103 0.000 0.327 26 D C -0.890 175.371 176.300 -0.065 0.000 1.577 26 D CA -0.077 53.881 54.000 -0.070 0.000 0.785 26 D CB 1.767 42.538 40.800 -0.049 0.000 1.199 26 D HN 0.205 8.550 8.370 -0.042 0.000 0.443 27 V N 2.153 122.022 119.914 -0.075 0.000 3.021 27 V HA 0.074 4.158 4.120 -0.059 0.000 0.385 27 V C -2.267 173.766 176.094 -0.101 0.000 1.303 27 V CA -1.258 60.999 62.300 -0.071 0.000 1.471 27 V CB -0.979 30.812 31.823 -0.054 0.000 1.419 27 V HN -0.708 7.434 8.190 -0.080 0.000 0.551 28 R N 2.790 123.209 120.500 -0.135 0.000 2.396 28 R HA 0.511 4.834 4.340 -0.130 -0.061 0.292 28 R C -2.216 173.852 176.300 -0.388 0.000 1.240 28 R CA -2.770 53.210 56.100 -0.199 0.000 1.270 28 R CB -0.355 29.786 30.300 -0.264 0.000 1.108 28 R HN -0.900 7.213 8.270 -0.112 0.090 0.573 29 P HA -0.079 4.220 4.420 -0.203 0.000 0.223 29 P C -0.642 176.181 177.300 -0.795 0.000 1.151 29 P CA 0.717 63.508 63.100 -0.514 0.000 0.787 29 P CB 0.554 31.985 31.700 -0.450 0.000 0.788 30 Y N -1.327 118.755 120.300 -0.363 0.000 2.620 30 Y HA -0.139 4.373 4.550 -0.064 0.000 0.352 30 Y C -0.780 175.019 175.900 -0.168 0.000 1.140 30 Y CA -0.130 57.885 58.100 -0.143 0.000 1.529 30 Y CB -2.082 36.421 38.460 0.072 0.000 1.321 30 Y HN -0.700 7.283 8.280 -0.433 0.037 0.501 31 H N 3.315 122.526 119.070 0.236 0.000 2.473 31 H HA 0.327 5.136 4.556 0.163 -0.155 0.327 31 H C 0.095 175.589 175.328 0.278 0.000 1.105 31 H CA -0.882 55.280 56.048 0.190 0.000 1.280 31 H CB 1.147 30.951 29.762 0.070 0.000 1.450 31 H HN -0.344 7.961 8.280 0.041 0.000 0.492 32 C N 5.675 125.249 119.300 0.457 0.000 2.702 32 C HA -0.141 4.626 4.460 0.511 0.000 0.411 32 C C 1.039 176.240 174.990 0.352 0.000 1.286 32 C CA -0.251 59.064 59.018 0.494 0.000 1.979 32 C CB 0.627 28.733 27.740 0.608 0.000 2.728 32 C HN -0.099 8.393 8.230 0.436 0.000 0.652 33 T N 6.317 121.073 114.554 0.338 0.000 3.252 33 T HA 0.072 4.417 4.350 -0.009 0.000 0.250 33 T C -1.001 173.471 174.700 -0.380 0.000 1.123 33 T CA 1.820 63.910 62.100 -0.017 0.000 1.006 33 T CB -0.774 68.028 68.868 -0.110 0.000 0.992 33 T HN 0.453 8.979 8.240 0.477 0.000 0.547 34 Y N -2.463 117.914 120.300 0.129 0.000 3.260 34 Y HA 0.009 4.545 4.550 -0.022 0.000 0.202 34 Y C 0.305 176.199 175.900 -0.010 0.000 0.962 34 Y CA 0.568 58.658 58.100 -0.017 0.000 1.582 34 Y CB 1.352 39.655 38.460 -0.261 0.000 1.478 34 Y HN -0.392 8.019 8.280 0.423 0.122 0.384 35 C N 1.029 120.491 119.300 0.270 0.000 2.827 35 C HA 0.040 4.577 4.460 0.129 0.000 0.287 35 C C 0.111 175.206 174.990 0.175 0.000 1.497 35 C CA 0.533 59.675 59.018 0.206 0.000 2.161 35 C CB 0.183 28.100 27.740 0.295 0.000 2.120 35 C HN -0.218 8.278 8.230 0.444 0.000 0.676 36 N N -1.135 117.657 118.700 0.154 0.000 2.187 36 N HA -0.026 4.761 4.740 0.077 0.000 0.212 36 N C -0.802 174.768 175.510 0.101 0.000 1.152 36 N CA -0.092 53.019 53.050 0.100 0.000 0.872 36 N CB 0.500 39.023 38.487 0.059 0.000 1.025 36 N HN 0.043 8.522 8.380 0.165 0.000 0.514 37 F N 0.894 120.824 119.950 -0.033 0.000 2.378 37 F HA 0.146 4.567 4.527 -0.176 0.000 0.319 37 F C -1.191 174.443 175.800 -0.276 0.000 1.155 37 F CA -0.507 57.379 58.000 -0.191 0.000 1.157 37 F CB 1.484 40.316 39.000 -0.279 0.000 1.252 37 F HN -0.687 7.706 8.300 0.274 0.072 0.550 38 S N 0.219 115.326 115.700 -0.987 0.000 2.638 38 S HA 0.634 5.015 4.470 -0.367 -0.131 0.274 38 S C -1.714 172.143 174.600 -1.239 0.000 1.157 38 S CA -1.680 56.059 58.200 -0.769 0.000 0.826 38 S CB 1.921 64.872 63.200 -0.415 0.000 1.139 38 S HN -0.102 7.031 8.310 -1.961 0.000 0.474 39 F N -0.012 119.911 119.950 -0.044 0.000 2.629 39 F HA 0.292 4.806 4.527 -0.022 0.000 0.316 39 F C -1.382 174.470 175.800 0.087 0.000 1.081 39 F CA -1.208 56.806 58.000 0.024 0.000 0.954 39 F CB 3.653 42.698 39.000 0.074 0.000 1.337 39 F HN 0.317 8.603 8.300 0.159 0.110 0.474 40 K N -0.892 119.643 120.400 0.225 0.000 2.361 40 K HA -0.075 4.328 4.320 0.138 0.000 0.196 40 K C -0.669 176.131 176.600 0.334 0.000 1.039 40 K CA 0.625 57.025 56.287 0.188 0.000 1.001 40 K CB 0.424 32.949 32.500 0.042 0.000 0.795 40 K HN 0.020 8.383 8.250 0.188 0.000 0.495 41 T N -7.233 107.456 114.554 0.225 0.000 2.916 41 T HA 0.122 4.519 4.350 0.080 0.000 0.292 41 T C 0.301 174.651 174.700 -0.583 0.000 1.055 41 T CA -2.481 59.588 62.100 -0.051 0.000 1.009 41 T CB 3.444 72.290 68.868 -0.037 0.000 1.118 41 T HN -0.962 7.374 8.240 0.231 0.043 0.497 42 K N 2.593 122.472 120.400 -0.868 0.000 2.366 42 K HA -0.087 3.499 4.320 -1.224 0.000 0.198 42 K C 1.456 177.800 176.600 -0.428 0.000 1.044 42 K CA 1.943 57.697 56.287 -0.889 0.000 0.973 42 K CB -0.248 31.878 32.500 -0.625 0.000 0.767 42 K HN 0.494 8.396 8.250 -0.579 0.000 0.475 43 G N -0.679 107.945 108.800 -0.294 0.000 2.453 43 G HA2 -0.322 3.534 3.960 -0.172 0.000 0.215 43 G HA3 -0.322 3.552 3.960 -0.143 0.000 0.215 43 G C 1.324 176.086 174.900 -0.230 0.000 1.201 43 G CA 1.784 46.767 45.100 -0.196 0.000 0.784 43 G HN 0.102 8.189 8.290 -0.273 0.039 0.545 44 N N 1.951 120.505 118.700 -0.243 0.000 2.192 44 N HA -0.337 4.268 4.740 -0.224 0.000 0.188 44 N C 2.013 177.132 175.510 -0.651 0.000 1.013 44 N CA 2.921 55.764 53.050 -0.346 0.000 0.863 44 N CB -0.041 38.312 38.487 -0.223 0.000 0.990 44 N HN -0.762 7.507 8.380 -0.185 0.000 0.430 45 L N 0.491 121.323 121.223 -0.652 0.000 1.955 45 L HA -0.302 3.532 4.340 -0.843 0.000 0.213 45 L C 1.546 178.245 176.870 -0.285 0.000 1.072 45 L CA 3.483 57.998 54.840 -0.541 0.000 0.755 45 L CB -1.015 40.866 42.059 -0.297 0.000 0.888 45 L HN -0.645 7.162 8.230 -0.516 0.114 0.432 46 T N 0.139 114.563 114.554 -0.216 0.000 2.778 46 T HA -0.526 3.760 4.350 -0.107 0.000 0.269 46 T C 1.966 176.580 174.700 -0.144 0.000 1.050 46 T CA 4.947 66.962 62.100 -0.142 0.000 1.137 46 T CB -0.397 68.399 68.868 -0.121 0.000 0.860 46 T HN -0.518 7.579 8.240 -0.238 0.000 0.468 47 K N 0.152 120.450 120.400 -0.171 0.000 2.148 47 K HA -0.302 3.954 4.320 -0.107 0.000 0.204 47 K C 2.279 178.814 176.600 -0.109 0.000 1.050 47 K CA 2.617 58.826 56.287 -0.130 0.000 0.942 47 K CB -0.077 32.348 32.500 -0.124 0.000 0.724 47 K HN -0.432 7.574 8.250 -0.215 0.115 0.446 48 H N -0.699 118.228 119.070 -0.239 0.000 2.544 48 H HA -0.021 4.463 4.556 -0.121 0.000 0.269 48 H C 1.266 176.512 175.328 -0.136 0.000 0.970 48 H CA 2.458 58.410 56.048 -0.161 0.000 1.219 48 H CB 0.337 30.014 29.762 -0.142 0.000 1.421 48 H HN -0.279 7.747 8.280 -0.188 0.142 0.555 49 M N -3.041 116.406 119.600 -0.255 0.000 2.486 49 M HA -0.001 4.232 4.480 -0.411 0.000 0.264 49 M C 1.109 177.272 176.300 -0.229 0.000 1.125 49 M CA 0.440 55.582 55.300 -0.263 0.000 1.144 49 M CB 0.351 32.896 32.600 -0.091 0.000 1.353 49 M HN -0.292 7.755 8.290 -0.154 0.150 0.466 50 K N -1.537 118.757 120.400 -0.176 0.000 2.147 50 K HA -0.241 4.010 4.320 -0.115 0.000 0.205 50 K C 0.520 177.025 176.600 -0.157 0.000 1.049 50 K CA 1.378 57.583 56.287 -0.137 0.000 0.936 50 K CB -0.071 32.365 32.500 -0.106 0.000 0.722 50 K HN -0.092 7.962 8.250 -0.162 0.099 0.446 51 S N -2.272 113.306 115.700 -0.203 0.000 2.573 51 S HA -0.089 4.297 4.470 -0.140 0.000 0.277 51 S C 0.308 174.772 174.600 -0.226 0.000 1.346 51 S CA -0.259 57.822 58.200 -0.197 0.000 1.034 51 S CB 0.852 63.920 63.200 -0.219 0.000 0.879 51 S HN -0.537 7.612 8.310 -0.230 0.023 0.528 52 K N 0.523 120.821 120.400 -0.170 0.000 2.632 52 K HA -0.108 4.120 4.320 -0.153 0.000 0.196 52 K C 0.298 176.777 176.600 -0.200 0.000 1.023 52 K CA 0.444 56.637 56.287 -0.156 0.000 1.098 52 K CB -1.223 31.217 32.500 -0.100 0.000 0.862 52 K HN 0.230 8.399 8.250 -0.135 0.000 0.504 53 A N 2.758 125.389 122.820 -0.316 0.000 1.873 53 A HA -0.236 3.956 4.320 -0.213 0.000 0.211 53 A C 0.101 177.463 177.584 -0.371 0.000 1.218 53 A CA 2.093 53.883 52.037 -0.412 0.000 0.659 53 A CB 0.038 18.546 19.000 -0.820 0.000 0.853 53 A HN -0.637 7.158 8.150 -0.343 0.150 0.466 54 H N -5.694 113.178 119.070 -0.330 0.000 2.808 54 H HA 0.251 4.619 4.556 -0.313 0.000 0.268 54 H C -1.701 173.257 175.328 -0.617 0.000 1.306 54 H CA -1.016 54.747 56.048 -0.474 0.000 1.565 54 H CB -0.568 28.806 29.762 -0.647 0.000 1.632 54 H HN 0.004 7.534 8.280 -1.251 0.000 0.525 55 S N 3.139 118.680 115.700 -0.266 0.000 2.486 55 S HA 0.133 4.547 4.470 -0.093 0.000 0.144 55 S C 0.820 175.395 174.600 -0.043 0.000 1.542 55 S CA 0.276 58.393 58.200 -0.138 0.000 1.262 55 S CB 0.609 63.725 63.200 -0.139 0.000 1.462 55 S HN 0.075 8.265 8.310 -0.200 0.000 0.381 56 K N 4.580 124.981 120.400 0.002 0.000 3.322 56 K HA -0.047 4.272 4.320 -0.002 0.000 0.291 56 K C 0.479 177.105 176.600 0.044 0.000 1.131 56 K CA -0.028 56.273 56.287 0.022 0.000 1.185 56 K CB -1.254 31.270 32.500 0.040 0.000 1.338 56 K HN 0.426 8.682 8.250 0.010 0.000 0.380 57 K N 0.000 120.423 120.400 0.039 0.000 2.780 57 K HA 0.000 4.358 4.320 0.064 0.000 0.191 57 K CA 0.000 56.313 56.287 0.043 0.000 0.838 57 K CB 0.000 32.518 32.500 0.031 0.000 1.064 57 K HN 0.000 8.151 8.250 0.022 0.112 0.543