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 1lcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 K N 3.345 123.737 120.400 -0.013 0.000 2.436 2 K HA 0.102 nan 4.320 nan 0.000 0.282 2 K C -0.798 175.799 176.600 -0.006 0.000 1.044 2 K CA -0.986 55.297 56.287 -0.007 0.000 1.028 2 K CB 0.773 33.271 32.500 -0.004 0.000 0.919 2 K HN 0.031 8.274 8.250 -0.013 0.000 0.474 3 P HA 0.016 nan 4.420 nan 0.000 0.241 3 P C -1.273 176.051 177.300 0.040 0.000 1.760 3 P CA -0.423 62.681 63.100 0.007 0.000 1.081 3 P CB -1.029 30.674 31.700 0.006 0.000 1.975 4 V N 4.116 124.060 119.914 0.050 0.000 2.479 4 V HA 0.007 nan 4.120 nan 0.000 0.281 4 V C 0.528 176.775 176.094 0.256 0.000 1.031 4 V CA -0.047 62.327 62.300 0.123 0.000 1.038 4 V CB -1.049 30.844 31.823 0.117 0.000 0.981 4 V HN 0.164 8.313 8.190 0.018 0.052 0.478 5 T N 2.732 117.457 114.554 0.284 0.000 2.912 5 T HA 0.469 nan 4.350 nan 0.000 0.280 5 T C 1.134 176.041 174.700 0.344 0.000 0.989 5 T CA -1.919 60.415 62.100 0.389 0.000 0.995 5 T CB 2.624 71.717 68.868 0.375 0.000 1.077 5 T HN 0.175 8.899 8.240 0.215 -0.355 0.531 6 L N 0.486 121.881 121.223 0.288 0.000 2.089 6 L HA -0.453 nan 4.340 nan 0.000 0.213 6 L C 1.741 178.559 176.870 -0.086 0.000 1.079 6 L CA 3.472 58.270 54.840 -0.070 0.000 0.758 6 L CB -0.211 41.856 42.059 0.013 0.000 0.891 6 L HN 0.532 9.034 8.230 0.452 0.000 0.433 7 Y N -3.193 117.167 120.300 0.100 0.000 2.133 7 Y HA -0.500 nan 4.550 nan 0.000 0.287 7 Y C 2.143 178.075 175.900 0.054 0.000 1.134 7 Y CA 3.447 61.596 58.100 0.082 0.000 1.133 7 Y CB -0.705 37.780 38.460 0.042 0.000 0.987 7 Y HN -0.918 7.575 8.280 0.379 0.013 0.502 8 D N -1.074 119.462 120.400 0.227 0.000 2.133 8 D HA -0.395 nan 4.640 nan 0.000 0.192 8 D C 2.383 178.730 176.300 0.078 0.000 1.001 8 D CA 4.062 58.142 54.000 0.134 0.000 0.844 8 D CB -0.146 40.715 40.800 0.102 0.000 0.944 8 D HN -0.572 7.970 8.370 0.287 0.000 0.447 9 V N -5.304 114.608 119.914 -0.004 0.000 2.626 9 V HA -0.125 nan 4.120 nan 0.000 0.252 9 V C 1.560 177.660 176.094 0.009 0.000 1.067 9 V CA 3.068 65.337 62.300 -0.053 0.000 1.081 9 V CB -1.416 30.280 31.823 -0.212 0.000 0.686 9 V HN -0.464 7.712 8.190 -0.023 0.000 0.468 10 A N 1.134 123.950 122.820 -0.006 0.000 1.840 10 A HA -0.275 nan 4.320 nan 0.000 0.214 10 A C 2.081 179.704 177.584 0.066 0.000 1.198 10 A CA 3.322 55.361 52.037 0.004 0.000 0.608 10 A CB -0.602 18.384 19.000 -0.023 0.000 0.839 10 A HN -0.271 7.741 8.150 -0.013 0.130 0.443 11 E N -0.332 119.933 120.200 0.109 0.000 2.097 11 E HA -0.412 nan 4.350 nan 0.000 0.196 11 E C 2.990 179.674 176.600 0.140 0.000 1.000 11 E CA 2.885 59.357 56.400 0.121 0.000 0.804 11 E CB -0.099 29.687 29.700 0.144 0.000 0.740 11 E HN -0.023 8.410 8.360 0.123 0.000 0.454 12 Y N 0.705 121.017 120.300 0.019 0.000 2.224 12 Y HA -0.346 nan 4.550 nan 0.000 0.289 12 Y C 1.072 176.973 175.900 0.001 0.000 1.146 12 Y CA 2.617 60.724 58.100 0.012 0.000 1.182 12 Y CB 0.177 38.645 38.460 0.013 0.000 0.983 12 Y HN 0.104 8.561 8.280 0.294 0.000 0.524 13 A N -4.866 118.041 122.820 0.145 0.000 2.072 13 A HA 0.058 nan 4.320 nan 0.000 0.216 13 A C 0.112 177.701 177.584 0.008 0.000 1.156 13 A CA 0.508 52.578 52.037 0.055 0.000 0.701 13 A CB 0.661 19.689 19.000 0.045 0.000 0.816 13 A HN -0.362 7.897 8.150 0.181 0.000 0.458 14 G N -1.397 107.411 108.800 0.014 0.000 2.303 14 G HA2 -0.215 nan 3.960 nan 0.000 0.260 14 G HA3 -0.215 nan 3.960 nan 0.000 0.260 14 G C -0.513 174.390 174.900 0.005 0.000 1.106 14 G CA 0.197 45.300 45.100 0.004 0.000 0.900 14 G HN -0.621 7.513 8.290 0.037 0.178 0.495 15 V N -7.104 112.816 119.914 0.010 0.000 3.182 15 V HA 0.472 nan 4.120 nan 0.000 0.308 15 V C -1.208 174.886 176.094 0.002 0.000 1.240 15 V CA -3.123 59.175 62.300 -0.003 0.000 1.063 15 V CB 3.542 35.352 31.823 -0.022 0.000 1.076 15 V HN 0.115 8.198 8.190 0.021 0.119 0.446 16 S N 0.220 115.912 115.700 -0.014 0.000 2.592 16 S HA 0.168 nan 4.470 nan 0.000 0.271 16 S C 1.131 175.691 174.600 -0.068 0.000 1.326 16 S CA -0.956 57.240 58.200 -0.006 0.000 1.024 16 S CB 2.021 65.211 63.200 -0.017 0.000 0.921 16 S HN -0.059 8.236 8.310 -0.024 0.000 0.527 17 Y N 6.123 126.301 120.300 -0.203 0.000 2.241 17 Y HA -0.374 nan 4.550 nan 0.000 0.286 17 Y C 1.041 176.798 175.900 -0.237 0.000 1.166 17 Y CA 3.089 60.969 58.100 -0.367 0.000 1.203 17 Y CB -0.204 37.780 38.460 -0.793 0.000 0.977 17 Y HN 0.692 9.041 8.280 0.113 0.000 0.529 18 Q N -1.147 118.197 119.800 -0.761 0.000 2.163 18 Q HA -0.098 nan 4.340 nan 0.000 0.198 18 Q C 2.215 178.004 176.000 -0.351 0.000 0.954 18 Q CA 3.105 58.484 55.803 -0.707 0.000 0.851 18 Q CB -0.858 27.615 28.738 -0.441 0.000 0.928 18 Q HN -0.127 7.870 8.270 -0.367 0.053 0.459 19 T N 1.609 116.025 114.554 -0.230 0.000 2.720 19 T HA -0.306 nan 4.350 nan 0.000 0.268 19 T C 1.450 176.063 174.700 -0.146 0.000 1.037 19 T CA 4.140 66.157 62.100 -0.139 0.000 1.144 19 T CB -0.837 67.976 68.868 -0.093 0.000 0.864 19 T HN -0.004 8.113 8.240 -0.206 0.000 0.444 20 V N -0.216 119.587 119.914 -0.184 0.000 2.488 20 V HA -0.185 nan 4.120 nan 0.000 0.246 20 V C 1.563 177.538 176.094 -0.198 0.000 1.046 20 V CA 3.043 65.235 62.300 -0.180 0.000 1.053 20 V CB -0.269 31.442 31.823 -0.186 0.000 0.679 20 V HN -0.147 7.917 8.190 -0.210 0.000 0.458 21 S N 0.413 115.955 115.700 -0.262 0.000 2.370 21 S HA -0.330 nan 4.470 nan 0.000 0.226 21 S C 1.740 176.256 174.600 -0.139 0.000 1.033 21 S CA 3.527 61.602 58.200 -0.209 0.000 1.011 21 S CB 0.146 63.159 63.200 -0.313 0.000 0.852 21 S HN 0.460 8.428 8.310 -0.372 0.119 0.457 22 R N -1.161 119.253 120.500 -0.143 0.000 2.343 22 R HA -0.131 nan 4.340 nan 0.000 0.202 22 R C 0.247 176.509 176.300 -0.064 0.000 1.023 22 R CA 1.818 57.866 56.100 -0.087 0.000 1.084 22 R CB -0.235 30.020 30.300 -0.075 0.000 0.956 22 R HN 0.197 8.248 8.270 -0.190 0.106 0.478 23 V N -2.015 117.854 119.914 -0.074 0.000 3.523 23 V HA -0.017 nan 4.120 nan 0.000 0.255 23 V C 0.399 176.470 176.094 -0.039 0.000 1.226 23 V CA 2.121 64.388 62.300 -0.055 0.000 1.092 23 V CB 0.929 32.713 31.823 -0.065 0.000 0.817 23 V HN -0.416 7.512 8.190 -0.100 0.201 0.458 24 V N -1.219 118.670 119.914 -0.041 0.000 2.490 24 V HA 0.067 nan 4.120 nan 0.000 0.238 24 V C 0.556 176.648 176.094 -0.003 0.000 1.056 24 V CA 1.838 64.135 62.300 -0.006 0.000 1.075 24 V CB 0.986 32.821 31.823 0.021 0.000 0.746 24 V HN 0.192 8.203 8.190 -0.063 0.141 0.479 25 N N -2.182 116.509 118.700 -0.016 0.000 2.525 25 N HA 0.205 nan 4.740 nan 0.000 0.270 25 N C -1.409 174.083 175.510 -0.029 0.000 1.321 25 N CA -0.679 52.362 53.050 -0.014 0.000 0.797 25 N CB 2.393 40.880 38.487 -0.001 0.000 1.529 25 N HN 0.073 8.328 8.380 -0.032 0.106 0.491 26 Q N -2.559 117.228 119.800 -0.022 0.000 2.494 26 Q HA -0.332 nan 4.340 nan 0.000 0.272 26 Q C -1.364 174.620 176.000 -0.027 0.000 1.145 26 Q CA 0.823 56.611 55.803 -0.024 0.000 0.943 26 Q CB -0.562 28.160 28.738 -0.027 0.000 1.338 26 Q HN 0.404 8.665 8.270 -0.014 0.000 0.492 27 A N -0.048 122.755 122.820 -0.029 0.000 2.496 27 A HA -0.016 nan 4.320 nan 0.000 0.278 27 A C -0.807 176.755 177.584 -0.037 0.000 1.137 27 A CA 0.406 52.424 52.037 -0.032 0.000 0.805 27 A CB -0.655 18.326 19.000 -0.031 0.000 1.077 27 A HN -0.118 8.017 8.150 -0.026 0.000 0.513 28 S N 4.430 120.116 115.700 -0.024 0.000 2.569 28 S HA 0.104 nan 4.470 nan 0.000 0.280 28 S C -1.023 173.607 174.600 0.050 0.000 1.111 28 S CA -0.290 57.879 58.200 -0.052 0.000 0.887 28 S CB 2.296 65.459 63.200 -0.062 0.000 1.095 28 S HN -0.016 8.290 8.310 -0.006 0.000 0.476 29 H N -1.390 117.661 119.070 -0.031 0.000 2.882 29 H HA -0.211 nan 4.556 nan 0.000 0.340 29 H C -1.668 173.640 175.328 -0.034 0.000 1.195 29 H CA 0.544 56.574 56.048 -0.030 0.000 1.152 29 H CB -0.908 28.837 29.762 -0.029 0.000 1.590 29 H HN 0.169 8.270 8.280 -0.298 0.000 0.421 30 V N 2.129 122.069 119.914 0.043 0.000 2.540 30 V HA 0.411 nan 4.120 nan 0.000 0.302 30 V C -1.741 174.358 176.094 0.009 0.000 1.035 30 V CA -1.381 60.928 62.300 0.015 0.000 0.873 30 V CB 2.375 34.194 31.823 -0.007 0.000 0.992 30 V HN -0.366 7.829 8.190 0.008 0.000 0.428 31 S N 6.517 122.221 115.700 0.007 0.000 2.681 31 S HA 0.502 nan 4.470 nan 0.000 0.299 31 S C 0.197 174.797 174.600 -0.001 0.000 1.113 31 S CA -1.237 56.966 58.200 0.005 0.000 1.013 31 S CB 2.751 65.955 63.200 0.007 0.000 1.076 31 S HN 0.243 8.555 8.310 0.003 0.000 0.534 32 A N 4.067 126.886 122.820 -0.001 0.000 1.870 32 A HA -0.390 nan 4.320 nan 0.000 0.219 32 A C 2.128 179.710 177.584 -0.003 0.000 1.224 32 A CA 3.511 55.546 52.037 -0.002 0.000 0.650 32 A CB -0.475 18.524 19.000 -0.002 0.000 0.836 32 A HN 0.603 8.753 8.150 0.000 0.000 0.454 33 K N -3.397 117.001 120.400 -0.003 0.000 2.155 33 K HA -0.108 nan 4.320 nan 0.000 0.203 33 K C 2.244 178.841 176.600 -0.005 0.000 1.052 33 K CA 2.626 58.910 56.287 -0.004 0.000 0.948 33 K CB -0.537 31.960 32.500 -0.005 0.000 0.728 33 K HN 0.283 8.532 8.250 -0.002 0.000 0.448 34 T N -2.646 111.904 114.554 -0.006 0.000 2.812 34 T HA -0.122 nan 4.350 nan 0.000 0.264 34 T C 1.736 176.430 174.700 -0.011 0.000 1.042 34 T CA 3.415 65.509 62.100 -0.009 0.000 1.140 34 T CB -0.397 68.466 68.868 -0.010 0.000 0.870 34 T HN -0.666 7.423 8.240 -0.005 0.148 0.445 35 R N 2.105 122.599 120.500 -0.010 0.000 2.083 35 R HA -0.417 nan 4.340 nan 0.000 0.237 35 R C 1.911 178.207 176.300 -0.006 0.000 1.137 35 R CA 3.875 59.968 56.100 -0.011 0.000 0.951 35 R CB -0.213 30.082 30.300 -0.009 0.000 0.851 35 R HN 0.134 8.400 8.270 -0.008 0.000 0.434 36 E N -1.762 118.437 120.200 -0.003 0.000 2.204 36 E HA -0.318 nan 4.350 nan 0.000 0.195 36 E C 2.490 179.094 176.600 0.007 0.000 0.990 36 E CA 2.940 59.341 56.400 0.002 0.000 0.821 36 E CB -0.452 29.249 29.700 0.002 0.000 0.750 36 E HN -0.583 7.775 8.360 -0.004 0.000 0.477 37 K N -0.420 119.982 120.400 0.004 0.000 2.001 37 K HA -0.199 nan 4.320 nan 0.000 0.208 37 K C 2.624 179.236 176.600 0.021 0.000 1.048 37 K CA 2.182 58.475 56.287 0.011 0.000 0.932 37 K CB -0.593 31.908 32.500 0.003 0.000 0.715 37 K HN -0.371 7.878 8.250 -0.001 0.000 0.437 38 V N -0.638 119.276 119.914 0.001 0.000 2.380 38 V HA -0.443 nan 4.120 nan 0.000 0.251 38 V C 2.173 178.264 176.094 -0.005 0.000 1.063 38 V CA 4.463 66.755 62.300 -0.014 0.000 1.055 38 V CB -1.280 30.518 31.823 -0.040 0.000 0.657 38 V HN 0.005 8.191 8.190 -0.006 0.000 0.455 39 E N -0.587 119.616 120.200 0.005 0.000 2.047 39 E HA -0.373 nan 4.350 nan 0.000 0.191 39 E C 2.123 178.741 176.600 0.030 0.000 0.987 39 E CA 3.232 59.639 56.400 0.013 0.000 0.799 39 E CB -0.303 29.404 29.700 0.011 0.000 0.752 39 E HN -0.197 8.153 8.360 0.004 0.012 0.449 40 A N -1.443 121.402 122.820 0.042 0.000 2.019 40 A HA -0.201 nan 4.320 nan 0.000 0.219 40 A C 1.982 179.635 177.584 0.116 0.000 1.164 40 A CA 2.768 54.847 52.037 0.069 0.000 0.644 40 A CB -0.921 18.117 19.000 0.064 0.000 0.805 40 A HN -0.395 7.775 8.150 0.033 0.000 0.449 41 A N -0.524 122.365 122.820 0.116 0.000 1.874 41 A HA -0.179 nan 4.320 nan 0.000 0.214 41 A C 2.032 179.627 177.584 0.019 0.000 1.189 41 A CA 2.884 55.008 52.037 0.144 0.000 0.615 41 A CB -0.587 18.499 19.000 0.143 0.000 0.830 41 A HN -0.111 7.940 8.150 0.074 0.144 0.443 42 M N -2.261 117.342 119.600 0.005 0.000 2.159 42 M HA -0.305 nan 4.480 nan 0.000 0.263 42 M C 2.631 178.956 176.300 0.041 0.000 1.063 42 M CA 2.153 57.463 55.300 0.017 0.000 1.110 42 M CB -0.771 31.839 32.600 0.016 0.000 1.374 42 M HN 0.264 8.553 8.290 -0.001 0.000 0.411 43 A N -2.534 120.307 122.820 0.036 0.000 1.984 43 A HA -0.070 nan 4.320 nan 0.000 0.214 43 A C 1.827 179.429 177.584 0.029 0.000 1.173 43 A CA 1.918 53.976 52.037 0.034 0.000 0.673 43 A CB -0.348 18.672 19.000 0.033 0.000 0.830 43 A HN -0.006 8.166 8.150 0.037 0.000 0.453 44 E N -1.583 118.639 120.200 0.036 0.000 2.072 44 E HA -0.129 nan 4.350 nan 0.000 0.190 44 E C 0.553 177.136 176.600 -0.029 0.000 0.982 44 E CA 1.529 57.949 56.400 0.033 0.000 0.803 44 E CB 0.583 30.347 29.700 0.107 0.000 0.755 44 E HN -0.596 7.796 8.360 0.053 0.000 0.453 45 L N -0.884 120.286 121.223 -0.088 0.000 2.343 45 L HA 0.141 nan 4.340 nan 0.000 0.275 45 L C -0.714 176.145 176.870 -0.018 0.000 1.056 45 L CA -0.912 53.856 54.840 -0.121 0.000 0.804 45 L CB 0.888 42.801 42.059 -0.243 0.000 1.203 45 L HN -0.518 7.659 8.230 -0.088 0.000 0.440 46 N N 1.940 120.635 118.700 -0.008 0.000 3.245 46 N HA -0.118 nan 4.740 nan 0.000 0.296 46 N C -1.018 174.519 175.510 0.045 0.000 1.254 46 N CA -1.664 51.395 53.050 0.016 0.000 1.190 46 N CB -1.674 36.809 38.487 -0.007 0.000 1.460 46 N HN 0.203 8.564 8.380 -0.033 0.000 0.538 47 Y N 1.430 121.707 120.300 -0.038 0.000 2.610 47 Y HA -0.185 nan 4.550 nan 0.000 0.332 47 Y C -0.959 174.935 175.900 -0.010 0.000 1.201 47 Y CA 0.518 58.604 58.100 -0.023 0.000 1.465 47 Y CB 0.690 39.138 38.460 -0.019 0.000 1.283 47 Y HN -0.531 7.812 8.280 0.179 0.044 0.563 48 I N 9.089 129.221 120.570 -0.730 0.000 2.382 48 I HA 0.310 nan 4.170 nan 0.000 0.286 48 I C -2.061 173.474 176.117 -0.969 0.000 1.002 48 I CA -3.427 57.504 61.300 -0.617 0.000 1.135 48 I CB 1.995 39.831 38.000 -0.274 0.000 1.288 48 I HN -0.160 7.617 8.210 -0.721 0.000 0.448 49 P HA -0.061 nan 4.420 nan 0.000 0.262 49 P C -1.083 176.107 177.300 -0.184 0.000 1.199 49 P CA 1.316 64.197 63.100 -0.365 0.000 0.763 49 P CB -0.065 31.535 31.700 -0.166 0.000 0.790 50 N N -0.939 117.719 118.700 -0.071 0.000 2.948 50 N HA -0.351 nan 4.740 nan 0.000 0.239 50 N C -0.521 174.989 175.510 0.001 0.000 0.954 50 N CA 1.439 54.488 53.050 -0.002 0.000 0.941 50 N CB -0.269 38.215 38.487 -0.005 0.000 1.101 50 N HN 0.467 8.841 8.380 -0.009 0.000 0.579 51 R N 0.000 120.482 120.500 -0.030 0.000 2.786 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R CA 0.000 56.100 56.100 0.001 0.000 0.921 51 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 51 R HN 0.000 8.147 8.270 -0.111 0.056 0.535