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 3njp_1_D DATA FIRST_RESID 5 DATA SEQUENCE EcPLSHDGYc LHDGVcMYIE ALDKYAcNcV VGYIGERcQY RDLKWWE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.648 176.600 0.080 0.000 1.382 5 E CA 0.000 56.437 56.400 0.062 0.000 0.976 5 E CB 0.000 29.733 29.700 0.056 0.000 0.812 6 c N 1.266 119.899 118.600 0.054 0.000 2.349 6 c HA 0.635 5.205 4.570 -0.000 0.000 0.361 6 c C -1.759 172.275 174.090 -0.094 0.000 1.189 6 c CA -1.281 55.035 56.329 -0.021 0.000 2.155 6 c CB 0.514 42.972 42.510 -0.087 0.000 2.336 6 c HN 0.519 nan 8.230 nan 0.000 0.540 7 P HA 0.032 nan 4.420 nan 0.000 0.269 7 P C 0.704 177.962 177.300 -0.071 0.000 1.211 7 P CA -0.061 62.965 63.100 -0.123 0.000 0.781 7 P CB 0.326 31.935 31.700 -0.152 0.000 0.877 8 L N 0.946 122.137 121.223 -0.053 0.000 2.450 8 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 8 L C 2.097 178.930 176.870 -0.062 0.000 1.149 8 L CA 1.953 56.767 54.840 -0.044 0.000 0.816 8 L CB -1.805 40.231 42.059 -0.037 0.000 0.932 8 L HN 0.471 nan 8.230 nan 0.000 0.449 9 S N -1.006 114.641 115.700 -0.089 0.000 2.345 9 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 9 S C 1.506 175.954 174.600 -0.254 0.000 1.031 9 S CA 0.593 58.688 58.200 -0.175 0.000 0.984 9 S CB -0.650 62.413 63.200 -0.228 0.000 0.874 9 S HN 0.496 nan 8.310 nan 0.000 0.451 10 H N 1.734 120.665 119.070 -0.231 0.000 2.669 10 H HA 0.432 4.988 4.556 -0.000 0.000 0.297 10 H C -0.584 174.713 175.328 -0.052 0.000 1.071 10 H CA 0.019 55.933 56.048 -0.223 0.000 1.182 10 H CB -0.550 28.930 29.762 -0.470 0.000 1.343 10 H HN 0.384 nan 8.280 nan 0.000 0.582 11 D N 0.235 120.649 120.400 0.024 0.000 2.343 11 D HA 0.201 4.841 4.640 -0.000 0.000 0.255 11 D C 1.172 177.500 176.300 0.046 0.000 1.187 11 D CA 0.720 54.739 54.000 0.033 0.000 0.875 11 D CB 0.327 41.126 40.800 -0.002 0.000 1.136 11 D HN 0.529 nan 8.370 nan 0.000 0.469 12 G N 3.553 112.388 108.800 0.058 0.000 2.160 12 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.244 12 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.244 12 G C 0.611 175.551 174.900 0.067 0.000 1.022 12 G CA 0.674 45.793 45.100 0.033 0.000 0.741 12 G HN 0.649 nan 8.290 nan 0.000 0.508 13 Y N -0.124 120.171 120.300 -0.008 0.000 2.269 13 Y HA 0.256 4.806 4.550 -0.000 0.000 0.294 13 Y C 1.955 177.860 175.900 0.008 0.000 1.120 13 Y CA 1.134 59.239 58.100 0.008 0.000 1.159 13 Y CB 0.252 38.757 38.460 0.074 0.000 1.024 13 Y HN 0.349 nan 8.280 nan 0.000 0.532 14 c N 4.237 122.765 118.600 -0.119 0.000 2.373 14 c HA 0.354 4.924 4.570 -0.000 0.000 0.354 14 c C 0.355 174.356 174.090 -0.147 0.000 1.249 14 c CA -1.319 54.887 56.329 -0.204 0.000 1.784 14 c CB -1.485 40.994 42.510 -0.051 0.000 2.408 14 c HN 0.325 nan 8.230 nan 0.000 0.542 15 L N 3.811 124.923 121.223 -0.184 0.000 2.490 15 L HA 0.339 4.679 4.340 -0.000 0.000 0.245 15 L C 1.114 177.891 176.870 -0.155 0.000 1.185 15 L CA -0.474 54.255 54.840 -0.184 0.000 0.813 15 L CB 0.044 41.988 42.059 -0.191 0.000 1.233 15 L HN 0.677 nan 8.230 nan 0.000 0.489 16 H N 1.051 119.940 119.070 -0.301 0.000 2.626 16 H HA -0.181 4.375 4.556 -0.000 0.000 0.317 16 H C -0.268 174.888 175.328 -0.288 0.000 1.140 16 H CA 0.759 56.537 56.048 -0.450 0.000 1.134 16 H CB -1.254 27.894 29.762 -1.023 0.000 1.486 16 H HN 0.732 nan 8.280 nan 0.000 0.417 17 D N -2.467 117.867 120.400 -0.111 0.000 2.945 17 D HA -0.140 4.499 4.640 -0.000 0.000 0.225 17 D C 1.133 177.422 176.300 -0.018 0.000 1.158 17 D CA 1.563 55.533 54.000 -0.049 0.000 0.805 17 D CB -1.150 39.636 40.800 -0.023 0.000 1.098 17 D HN 0.814 nan 8.370 nan 0.000 0.426 18 G N -0.225 108.559 108.800 -0.027 0.000 2.503 18 G HA2 0.488 4.448 3.960 -0.000 0.000 0.257 18 G HA3 0.488 4.448 3.960 -0.000 0.000 0.257 18 G C 0.335 175.245 174.900 0.017 0.000 1.214 18 G CA -0.139 44.961 45.100 0.001 0.000 0.839 18 G HN 0.548 nan 8.290 nan 0.000 0.559 19 V N -0.268 119.670 119.914 0.040 0.000 2.435 19 V HA 0.549 4.669 4.120 -0.000 0.000 0.290 19 V C 0.543 176.693 176.094 0.093 0.000 1.030 19 V CA -1.602 60.733 62.300 0.058 0.000 0.881 19 V CB 0.496 32.352 31.823 0.053 0.000 0.983 19 V HN 0.841 nan 8.190 nan 0.000 0.445 20 c N 7.662 126.336 118.600 0.123 0.000 2.652 20 c HA 0.796 5.366 4.570 -0.000 0.000 0.412 20 c C 0.224 174.419 174.090 0.176 0.000 1.294 20 c CA -0.304 56.137 56.329 0.188 0.000 2.127 20 c CB -0.248 42.388 42.510 0.210 0.000 2.691 20 c HN 1.141 nan 8.230 nan 0.000 0.615 21 M N 5.464 125.193 119.600 0.216 0.000 2.322 21 M HA 0.372 4.852 4.480 -0.000 0.000 0.285 21 M C -1.546 174.868 176.300 0.191 0.000 1.119 21 M CA -0.698 54.709 55.300 0.178 0.000 0.953 21 M CB 1.431 34.089 32.600 0.096 0.000 1.701 21 M HN 0.662 nan 8.290 nan 0.000 0.479 22 Y N 4.079 124.375 120.300 -0.006 0.000 2.365 22 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 22 Y C -0.864 174.885 175.900 -0.252 0.000 1.016 22 Y CA -0.825 57.072 58.100 -0.338 0.000 1.196 22 Y CB 0.814 39.055 38.460 -0.366 0.000 1.167 22 Y HN 0.741 nan 8.280 nan 0.000 0.509 23 I N 7.819 127.872 120.570 -0.860 0.000 2.241 23 I HA 0.075 4.245 4.170 -0.000 0.000 0.294 23 I C 1.055 176.578 176.117 -0.991 0.000 1.145 23 I CA -0.000 60.896 61.300 -0.673 0.000 1.261 23 I CB 0.484 38.249 38.000 -0.391 0.000 1.475 23 I HN 0.748 nan 8.210 nan 0.000 0.533 24 E N 4.555 124.241 120.200 -0.856 0.000 2.265 24 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 24 E C 1.922 178.350 176.600 -0.287 0.000 0.996 24 E CA 1.165 57.237 56.400 -0.545 0.000 0.832 24 E CB 0.073 29.716 29.700 -0.094 0.000 0.756 24 E HN 0.701 nan 8.360 nan 0.000 0.491 25 A N 1.129 123.799 122.820 -0.250 0.000 2.015 25 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 25 A C 2.013 179.509 177.584 -0.146 0.000 1.163 25 A CA 0.889 52.835 52.037 -0.151 0.000 0.646 25 A CB -0.164 18.765 19.000 -0.119 0.000 0.806 25 A HN 0.318 nan 8.150 nan 0.000 0.448 26 L N -1.919 119.178 121.223 -0.210 0.000 2.966 26 L HA 0.174 4.514 4.340 -0.000 0.000 0.262 26 L C 0.166 176.935 176.870 -0.168 0.000 1.165 26 L CA 0.212 54.958 54.840 -0.157 0.000 0.978 26 L CB 0.412 42.389 42.059 -0.136 0.000 1.337 26 L HN 0.301 nan 8.230 nan 0.000 0.563 27 D N 1.605 121.845 120.400 -0.267 0.000 2.699 27 D HA -0.187 4.453 4.640 -0.000 0.000 0.239 27 D C -0.044 176.170 176.300 -0.143 0.000 1.136 27 D CA 0.948 54.848 54.000 -0.166 0.000 0.668 27 D CB -0.303 40.500 40.800 0.005 0.000 1.060 27 D HN 0.145 nan 8.370 nan 0.000 0.429 28 K N -0.478 119.712 120.400 -0.350 0.000 2.372 28 K HA 0.702 5.022 4.320 -0.000 0.000 0.251 28 K C -1.036 175.328 176.600 -0.394 0.000 1.055 28 K CA -0.536 55.626 56.287 -0.207 0.000 0.879 28 K CB 1.060 33.495 32.500 -0.109 0.000 1.384 28 K HN 0.047 nan 8.250 nan 0.000 0.465 29 Y N -0.217 120.038 120.300 -0.076 0.000 2.446 29 Y HA 0.751 5.301 4.550 -0.000 0.000 0.345 29 Y C -0.287 175.608 175.900 -0.007 0.000 0.984 29 Y CA -0.708 57.329 58.100 -0.105 0.000 1.058 29 Y CB 2.380 40.592 38.460 -0.414 0.000 1.220 29 Y HN 0.612 nan 8.280 nan 0.000 0.455 30 A N 0.914 123.866 122.820 0.220 0.000 2.593 30 A HA 0.798 5.118 4.320 -0.000 0.000 0.290 30 A C -1.624 176.113 177.584 0.255 0.000 1.126 30 A CA -0.714 51.471 52.037 0.246 0.000 0.695 30 A CB 0.633 19.704 19.000 0.118 0.000 1.290 30 A HN 0.750 nan 8.150 nan 0.000 0.414 31 c N 0.708 119.425 118.600 0.195 0.000 2.366 31 c HA 0.638 5.208 4.570 -0.000 0.000 0.345 31 c C 0.466 174.603 174.090 0.078 0.000 1.209 31 c CA -0.534 55.868 56.329 0.121 0.000 2.050 31 c CB 0.836 43.360 42.510 0.023 0.000 2.359 31 c HN 0.800 nan 8.230 nan 0.000 0.527 32 N N 1.322 120.063 118.700 0.068 0.000 2.949 32 N HA 0.265 5.005 4.740 -0.000 0.000 0.243 32 N C -0.295 175.244 175.510 0.048 0.000 1.113 32 N CA -0.256 52.826 53.050 0.053 0.000 0.980 32 N CB -0.079 38.438 38.487 0.050 0.000 1.256 32 N HN 0.724 nan 8.380 nan 0.000 0.508 33 c N 1.213 119.841 118.600 0.048 0.000 2.702 33 c HA 0.142 4.712 4.570 -0.000 0.000 0.411 33 c C 1.422 175.556 174.090 0.074 0.000 1.286 33 c CA -1.132 55.232 56.329 0.059 0.000 1.979 33 c CB -0.644 41.910 42.510 0.075 0.000 2.728 33 c HN 0.508 nan 8.230 nan 0.000 0.652 34 V N 2.495 122.469 119.914 0.100 0.000 3.003 34 V HA 0.406 4.526 4.120 -0.000 0.000 0.305 34 V C 0.287 176.455 176.094 0.124 0.000 1.078 34 V CA -0.524 61.844 62.300 0.114 0.000 1.083 34 V CB 0.574 32.480 31.823 0.139 0.000 1.039 34 V HN 0.627 nan 8.190 nan 0.000 0.481 35 V N 4.901 124.866 119.914 0.084 0.000 2.539 35 V HA 0.432 4.552 4.120 -0.000 0.000 0.300 35 V C 1.648 177.735 176.094 -0.011 0.000 1.019 35 V CA 1.636 63.953 62.300 0.030 0.000 1.160 35 V CB -0.621 31.226 31.823 0.039 0.000 0.901 35 V HN 1.752 nan 8.190 nan 0.000 0.481 36 G N 4.330 113.060 108.800 -0.117 0.000 2.253 36 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 36 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 36 G C -0.233 174.423 174.900 -0.407 0.000 0.997 36 G CA -0.338 44.584 45.100 -0.297 0.000 0.640 36 G HN 0.608 nan 8.290 nan 0.000 0.496 37 Y N 1.474 121.726 120.300 -0.080 0.000 2.328 37 Y HA 0.676 5.226 4.550 -0.000 0.000 0.337 37 Y C 0.918 176.796 175.900 -0.036 0.000 0.966 37 Y CA -0.774 57.269 58.100 -0.095 0.000 1.136 37 Y CB 1.092 39.466 38.460 -0.144 0.000 1.170 37 Y HN 0.448 nan 8.280 nan 0.000 0.470 38 I N 0.113 120.760 120.570 0.127 0.000 3.100 38 I HA 1.076 5.246 4.170 -0.000 0.000 0.312 38 I C 0.332 176.539 176.117 0.149 0.000 1.063 38 I CA -0.953 60.417 61.300 0.116 0.000 1.031 38 I CB 2.084 40.141 38.000 0.094 0.000 1.243 38 I HN 0.674 nan 8.210 nan 0.000 0.483 39 G N 1.685 110.564 108.800 0.132 0.000 2.539 39 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 39 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 39 G C -0.148 174.782 174.900 0.049 0.000 1.258 39 G CA 0.053 45.229 45.100 0.127 0.000 0.846 39 G HN 1.041 nan 8.290 nan 0.000 0.647 40 E N -0.482 119.744 120.200 0.043 0.000 2.333 40 E HA -0.050 4.300 4.350 -0.000 0.000 0.198 40 E C 1.769 178.334 176.600 -0.057 0.000 1.007 40 E CA 1.089 57.509 56.400 0.035 0.000 0.845 40 E CB -0.023 29.722 29.700 0.075 0.000 0.766 40 E HN 0.437 nan 8.360 nan 0.000 0.507 41 R N -1.273 119.143 120.500 -0.140 0.000 2.642 41 R HA 0.184 4.524 4.340 -0.000 0.000 0.435 41 R C -0.105 176.085 176.300 -0.183 0.000 1.046 41 R CA 0.263 56.186 56.100 -0.294 0.000 1.103 41 R CB 0.224 30.277 30.300 -0.411 0.000 1.425 41 R HN 0.174 nan 8.270 nan 0.000 0.586 42 c N 1.879 120.432 118.600 -0.078 0.000 4.259 42 c HA -0.163 4.407 4.570 -0.000 0.000 0.294 42 c C 2.282 176.374 174.090 0.003 0.000 1.459 42 c CA 1.092 57.422 56.329 0.002 0.000 2.016 42 c CB -2.201 40.314 42.510 0.007 0.000 1.274 42 c HN 0.637 nan 8.230 nan 0.000 0.792 43 Q N -0.331 119.391 119.800 -0.130 0.000 2.311 43 Q HA -0.037 4.303 4.340 -0.000 0.000 0.203 43 Q C 0.298 176.169 176.000 -0.215 0.000 0.954 43 Q CA 1.442 57.111 55.803 -0.222 0.000 0.885 43 Q CB -0.028 28.413 28.738 -0.495 0.000 0.963 43 Q HN 0.828 nan 8.270 nan 0.000 0.471 44 Y N 1.065 121.431 120.300 0.110 0.000 2.360 44 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 44 Y C 0.205 176.135 175.900 0.050 0.000 1.039 44 Y CA -1.515 56.627 58.100 0.071 0.000 1.109 44 Y CB 1.286 39.757 38.460 0.017 0.000 1.201 44 Y HN -0.112 nan 8.280 nan 0.000 0.458 45 R N 2.274 122.838 120.500 0.107 0.000 2.298 45 R HA 0.057 4.397 4.340 -0.000 0.000 0.310 45 R C -0.600 175.580 176.300 -0.200 0.000 1.068 45 R CA -0.392 55.525 56.100 -0.305 0.000 0.957 45 R CB 0.109 30.225 30.300 -0.307 0.000 1.003 45 R HN 0.557 nan 8.270 nan 0.000 0.454 46 D N 5.298 125.543 120.400 -0.259 0.000 2.479 46 D HA -0.052 4.587 4.640 -0.000 0.000 0.253 46 D C 0.809 176.979 176.300 -0.217 0.000 1.278 46 D CA 0.292 54.190 54.000 -0.170 0.000 1.145 46 D CB 0.069 40.830 40.800 -0.064 0.000 1.118 46 D HN 0.634 nan 8.370 nan 0.000 0.513 47 L N 2.712 123.812 121.223 -0.205 0.000 2.129 47 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 47 L C 2.007 178.724 176.870 -0.255 0.000 1.087 47 L CA 1.129 55.857 54.840 -0.187 0.000 0.757 47 L CB -0.420 41.550 42.059 -0.150 0.000 0.896 47 L HN 0.360 nan 8.230 nan 0.000 0.434 48 K N -1.359 118.774 120.400 -0.444 0.000 3.165 48 K HA -0.003 4.317 4.320 -0.000 0.000 0.270 48 K C -0.104 175.881 176.600 -1.026 0.000 1.111 48 K CA -0.051 55.835 56.287 -0.668 0.000 1.216 48 K CB -0.137 31.901 32.500 -0.770 0.000 1.229 48 K HN 0.351 nan 8.250 nan 0.000 0.435 49 W N -0.284 120.906 121.300 -0.183 0.000 4.487 49 W HA 0.291 4.950 4.660 -0.000 0.000 0.172 49 W C -0.514 175.995 176.519 -0.015 0.000 3.466 49 W CA -0.826 56.363 57.345 -0.260 0.000 1.158 49 W CB 0.303 29.308 29.460 -0.759 0.000 2.109 49 W HN 0.028 nan 8.180 nan 0.000 0.357 50 W N 2.160 123.594 121.300 0.222 0.000 2.844 50 W HA 0.583 5.243 4.660 -0.000 0.000 0.340 50 W C -0.065 176.476 176.519 0.037 0.000 1.093 50 W CA -1.663 55.740 57.345 0.096 0.000 1.212 50 W CB -0.207 29.296 29.460 0.071 0.000 1.422 50 W HN 0.277 nan 8.180 nan 0.000 0.515 51 E N 0.000 120.344 120.200 0.240 0.000 0.000 51 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 51 E CA 0.000 56.480 56.400 0.133 0.000 0.000 51 E CB 0.000 29.790 29.700 0.150 0.000 0.000 51 E HN 0.000 nan 8.360 nan 0.000 0.000