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 1mox_1_D DATA FIRST_RESID 3 DATA SEQUENCE SHFNDcPDSH TQFcFHGTcR FLVQEDKPAc VcHSGYVGAR cEHADLLA 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 3 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 3 S C 0.000 174.522 174.600 -0.130 0.000 1.055 3 S CA 0.000 58.209 58.200 0.014 0.000 1.107 3 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 4 H N 0.628 119.457 119.070 -0.401 0.000 2.529 4 H HA 0.340 4.896 4.556 0.000 0.000 0.277 4 H C -0.426 174.411 175.328 -0.818 0.000 0.999 4 H CA 0.719 56.317 56.048 -0.750 0.000 1.256 4 H CB 0.061 29.112 29.762 -1.186 0.000 1.402 4 H HN 0.301 8.581 8.280 -0.000 0.000 0.566 5 F N -0.840 119.203 119.950 0.154 0.000 2.538 5 F HA 0.303 4.830 4.527 0.000 0.000 0.325 5 F C 0.967 176.842 175.800 0.124 0.000 1.066 5 F CA -0.961 57.112 58.000 0.121 0.000 0.946 5 F CB 0.901 39.955 39.000 0.090 0.000 1.199 5 F HN -0.167 8.133 8.300 -0.000 0.000 0.473 6 N N -0.292 118.612 118.700 0.339 0.000 2.129 6 N HA 0.312 5.052 4.740 0.000 0.000 0.125 6 N C -1.567 174.062 175.510 0.198 0.000 1.571 6 N CA -0.056 53.138 53.050 0.240 0.000 1.136 6 N CB 0.932 39.567 38.487 0.246 0.000 1.205 6 N HN 0.633 9.013 8.380 -0.000 0.000 0.298 7 D N -0.092 120.404 120.400 0.160 0.000 2.837 7 D HA 0.260 4.900 4.640 0.000 0.000 0.220 7 D C -0.835 175.509 176.300 0.074 0.000 1.236 7 D CA -0.261 53.799 54.000 0.100 0.000 0.838 7 D CB 2.255 43.078 40.800 0.037 0.000 1.647 7 D HN 0.375 8.745 8.370 -0.000 0.000 0.486 8 c N 1.836 120.487 118.600 0.086 0.000 2.601 8 c HA 0.326 4.896 4.570 0.000 0.000 0.409 8 c C -0.812 173.261 174.090 -0.028 0.000 1.293 8 c CA -0.661 55.708 56.329 0.065 0.000 2.101 8 c CB -0.281 42.281 42.510 0.086 0.000 2.639 8 c HN 0.557 8.787 8.230 -0.000 0.000 0.592 9 P HA -0.025 4.395 4.420 -0.000 0.000 0.317 9 P C 0.062 177.329 177.300 -0.055 0.000 1.427 9 P CA -0.111 62.930 63.100 -0.097 0.000 0.820 9 P CB 0.040 31.667 31.700 -0.122 0.000 1.894 10 D N 0.316 120.685 120.400 -0.052 0.000 2.449 10 D HA -0.019 4.621 4.640 0.000 0.000 0.278 10 D C 0.561 176.849 176.300 -0.020 0.000 1.417 10 D CA 0.583 54.563 54.000 -0.033 0.000 1.192 10 D CB -0.663 40.119 40.800 -0.031 0.000 1.129 10 D HN 0.366 8.736 8.370 -0.000 0.000 0.539 11 S N 2.462 118.154 115.700 -0.014 0.000 2.981 11 S HA -0.008 4.462 4.470 0.000 0.000 0.235 11 S C 0.963 175.562 174.600 -0.001 0.000 0.983 11 S CA 0.156 58.354 58.200 -0.003 0.000 1.051 11 S CB -0.993 62.206 63.200 -0.002 0.000 0.814 11 S HN 0.710 9.020 8.310 -0.000 0.000 0.518 12 H N -0.834 118.235 119.070 -0.001 0.000 2.886 12 H HA 0.562 5.118 4.556 0.000 0.000 0.329 12 H C 1.682 177.015 175.328 0.009 0.000 1.044 12 H CA 0.557 56.607 56.048 0.004 0.000 1.456 12 H CB -0.883 28.881 29.762 0.004 0.000 1.464 12 H HN 1.374 9.654 8.280 -0.000 0.000 0.573 13 T N -0.159 114.402 114.554 0.011 0.000 13.799 13 T HA -0.193 4.157 4.350 0.000 0.000 0.419 13 T C 0.648 175.346 174.700 -0.004 0.000 1.441 13 T CA 3.914 66.024 62.100 0.016 0.000 2.344 13 T CB -1.782 67.105 68.868 0.031 0.000 2.779 13 T HN 2.571 10.810 8.240 -0.000 0.000 0.440 14 Q N -1.191 118.595 119.800 -0.023 0.000 3.195 14 Q HA 0.422 4.762 4.340 0.000 0.000 0.175 14 Q C -0.006 175.905 176.000 -0.148 0.000 1.010 14 Q CA 0.229 55.994 55.803 -0.063 0.000 1.149 14 Q CB -0.573 28.110 28.738 -0.092 0.000 2.015 14 Q HN 1.030 9.300 8.270 -0.000 0.000 0.571 15 F N 1.992 121.784 119.950 -0.263 0.000 2.098 15 F HA 0.210 4.737 4.527 0.000 0.000 0.294 15 F C 0.699 176.166 175.800 -0.556 0.000 1.107 15 F CA 0.653 58.449 58.000 -0.339 0.000 1.234 15 F CB 0.354 39.242 39.000 -0.186 0.000 1.002 15 F HN 0.740 9.040 8.300 -0.000 0.000 0.472 16 c N 1.721 120.056 118.600 -0.441 0.000 2.514 16 c HA 0.179 4.749 4.570 0.000 0.000 0.392 16 c C 1.458 175.227 174.090 -0.534 0.000 1.294 16 c CA -0.734 55.279 56.329 -0.528 0.000 1.957 16 c CB -0.763 41.586 42.510 -0.268 0.000 2.541 16 c HN 0.403 8.633 8.230 -0.000 0.000 0.569 17 F N 0.049 119.813 119.950 -0.311 0.000 2.473 17 F HA 0.063 4.590 4.527 0.000 0.000 0.294 17 F C 1.833 177.149 175.800 -0.806 0.000 1.103 17 F CA 0.985 58.729 58.000 -0.426 0.000 1.442 17 F CB -0.112 38.725 39.000 -0.272 0.000 1.097 17 F HN 0.624 8.924 8.300 -0.000 0.000 0.547 18 H N -0.701 118.228 119.070 -0.236 0.000 2.597 18 H HA 0.567 5.123 4.556 0.000 0.000 0.225 18 H C 0.281 175.099 175.328 -0.849 0.000 1.422 18 H CA 0.122 55.871 56.048 -0.500 0.000 1.335 18 H CB 0.364 29.603 29.762 -0.871 0.000 1.783 18 H HN 0.217 8.497 8.280 -0.000 0.000 0.513 19 G N 0.331 108.587 108.800 -0.907 0.000 2.322 19 G HA2 0.184 4.144 3.960 0.000 0.000 0.295 19 G HA3 0.184 4.144 3.960 0.000 0.000 0.295 19 G C -0.795 173.900 174.900 -0.341 0.000 1.369 19 G CA -0.700 43.869 45.100 -0.886 0.000 0.821 19 G HN 0.142 8.432 8.290 -0.000 0.000 0.536 20 T N -2.210 112.265 114.554 -0.132 0.000 2.875 20 T HA 0.535 4.885 4.350 0.000 0.000 0.284 20 T C 0.202 174.891 174.700 -0.018 0.000 0.995 20 T CA -0.528 61.553 62.100 -0.031 0.000 1.060 20 T CB 1.450 70.334 68.868 0.027 0.000 0.967 20 T HN 1.107 9.347 8.240 -0.000 0.000 0.476 21 c N 3.607 122.217 118.600 0.016 0.000 2.463 21 c HA 0.775 5.345 4.570 0.000 0.000 0.380 21 c C 0.226 174.364 174.090 0.081 0.000 1.264 21 c CA -0.589 55.781 56.329 0.069 0.000 2.161 21 c CB -0.700 41.867 42.510 0.095 0.000 2.515 21 c HN 1.143 9.373 8.230 -0.000 0.000 0.565 22 R N 3.715 124.282 120.500 0.112 0.000 2.626 22 R HA 0.662 5.002 4.340 0.000 0.000 0.274 22 R C -1.467 174.957 176.300 0.206 0.000 1.031 22 R CA -0.585 55.606 56.100 0.152 0.000 0.898 22 R CB 0.801 31.169 30.300 0.113 0.000 1.222 22 R HN 0.510 8.780 8.270 -0.000 0.000 0.455 23 F N 2.880 122.888 119.950 0.097 0.000 2.408 23 F HA 0.431 4.958 4.527 0.000 0.000 0.344 23 F C -0.390 175.474 175.800 0.106 0.000 1.112 23 F CA -1.093 56.946 58.000 0.065 0.000 1.096 23 F CB 1.217 40.233 39.000 0.026 0.000 1.129 23 F HN 0.400 8.700 8.300 -0.000 0.000 0.486 24 L N 7.989 128.960 121.223 -0.421 0.000 2.356 24 L HA 0.105 4.446 4.340 0.000 0.000 0.282 24 L C 1.162 177.915 176.870 -0.196 0.000 1.132 24 L CA -0.450 54.245 54.840 -0.241 0.000 0.923 24 L CB 0.440 42.340 42.059 -0.264 0.000 1.278 24 L HN 0.654 8.884 8.230 -0.000 0.000 0.436 25 V N 2.355 122.296 119.914 0.045 0.000 2.252 25 V HA -0.383 3.737 4.120 0.000 0.000 0.255 25 V C 2.308 178.435 176.094 0.055 0.000 1.071 25 V CA 2.304 64.681 62.300 0.130 0.000 1.050 25 V CB -0.379 31.478 31.823 0.057 0.000 0.654 25 V HN 0.852 9.042 8.190 -0.000 0.000 0.448 26 Q N 0.088 119.905 119.800 0.030 0.000 1.806 26 Q HA -0.201 4.139 4.340 0.000 0.000 0.277 26 Q C 2.182 178.170 176.000 -0.020 0.000 0.993 26 Q CA 1.934 57.760 55.803 0.040 0.000 0.888 26 Q CB -0.621 28.224 28.738 0.178 0.000 0.941 26 Q HN 0.506 8.776 8.270 -0.000 0.000 0.420 27 E N 1.092 121.248 120.200 -0.074 0.000 2.492 27 E HA -0.141 4.209 4.350 0.000 0.000 0.204 27 E C -0.558 175.964 176.600 -0.131 0.000 1.073 27 E CA 1.010 57.350 56.400 -0.100 0.000 0.887 27 E CB -0.747 28.877 29.700 -0.127 0.000 0.813 27 E HN 0.561 8.921 8.360 -0.000 0.000 0.562 28 D N 0.411 120.718 120.400 -0.155 0.000 3.205 28 D HA -0.223 4.418 4.640 0.000 0.000 0.227 28 D C -0.949 175.157 176.300 -0.325 0.000 1.171 28 D CA 1.397 55.320 54.000 -0.129 0.000 0.929 28 D CB -0.848 39.988 40.800 0.061 0.000 0.900 28 D HN 0.357 8.727 8.370 -0.000 0.000 0.404 29 K N -0.316 119.503 120.400 -0.969 0.000 2.894 29 K HA 0.483 4.803 4.320 0.000 0.000 0.293 29 K C -3.432 172.638 176.600 -0.884 0.000 1.091 29 K CA -1.582 54.279 56.287 -0.710 0.000 0.865 29 K CB 0.372 32.692 32.500 -0.300 0.000 1.441 29 K HN -0.102 8.148 8.250 -0.000 0.000 0.361 30 P HA 0.369 4.789 4.420 -0.000 0.000 0.279 30 P C -1.268 175.983 177.300 -0.081 0.000 1.239 30 P CA -0.314 62.643 63.100 -0.238 0.000 0.789 30 P CB 1.445 32.955 31.700 -0.315 0.000 0.933 31 A N 1.986 124.829 122.820 0.038 0.000 2.532 31 A HA 0.756 5.076 4.320 0.000 0.000 0.290 31 A C -0.973 176.691 177.584 0.134 0.000 1.143 31 A CA -0.378 51.724 52.037 0.108 0.000 0.728 31 A CB 0.852 19.881 19.000 0.048 0.000 1.317 31 A HN 0.539 8.689 8.150 -0.000 0.000 0.414 32 c N -0.611 118.039 118.600 0.083 0.000 2.771 32 c HA 0.842 5.413 4.570 0.000 0.000 0.333 32 c C -0.506 173.580 174.090 -0.006 0.000 1.267 32 c CA -0.438 55.905 56.329 0.023 0.000 1.721 32 c CB 1.562 44.041 42.510 -0.050 0.000 2.222 32 c HN 0.641 8.871 8.230 -0.000 0.000 0.485 33 V N 1.297 121.189 119.914 -0.037 0.000 2.462 33 V HA 0.297 4.417 4.120 0.000 0.000 0.288 33 V C -0.268 175.787 176.094 -0.065 0.000 1.020 33 V CA -0.406 61.872 62.300 -0.036 0.000 0.857 33 V CB 0.773 32.570 31.823 -0.042 0.000 1.013 33 V HN 1.082 9.272 8.190 -0.000 0.000 0.431 34 c N 4.057 122.635 118.600 -0.037 0.000 2.534 34 c HA 0.478 5.048 4.570 0.000 0.000 0.385 34 c C 0.686 174.801 174.090 0.041 0.000 1.264 34 c CA -0.695 55.603 56.329 -0.053 0.000 2.342 34 c CB -0.264 42.284 42.510 0.064 0.000 2.564 34 c HN 0.755 8.985 8.230 -0.000 0.000 0.603 35 H N 0.932 120.066 119.070 0.105 0.000 2.707 35 H HA 0.193 4.749 4.556 0.000 0.000 0.359 35 H C 0.718 176.157 175.328 0.185 0.000 1.113 35 H CA 0.131 56.248 56.048 0.115 0.000 1.422 35 H CB 0.497 30.323 29.762 0.106 0.000 1.443 35 H HN 0.810 9.090 8.280 -0.000 0.000 0.591 36 S N 0.467 116.322 115.700 0.258 0.000 2.558 36 S HA 0.184 4.654 4.470 0.000 0.000 0.291 36 S C 1.322 176.044 174.600 0.204 0.000 1.306 36 S CA 0.205 58.510 58.200 0.175 0.000 1.056 36 S CB 0.283 63.545 63.200 0.103 0.000 0.836 36 S HN 1.071 9.381 8.310 -0.000 0.000 0.504 37 G N 0.981 109.827 108.800 0.076 0.000 2.141 37 G HA2 -0.183 3.777 3.960 0.000 0.000 0.231 37 G HA3 -0.183 3.777 3.960 0.000 0.000 0.231 37 G C -0.354 174.283 174.900 -0.438 0.000 0.984 37 G CA 0.235 45.257 45.100 -0.130 0.000 0.660 37 G HN 0.865 9.155 8.290 -0.000 0.000 0.525 38 Y N -1.367 118.937 120.300 0.006 0.000 2.581 38 Y HA 0.693 5.243 4.550 0.000 0.000 0.345 38 Y C 0.390 176.301 175.900 0.018 0.000 1.036 38 Y CA -0.511 57.588 58.100 -0.002 0.000 1.042 38 Y CB 2.395 40.851 38.460 -0.006 0.000 1.289 38 Y HN 0.682 8.962 8.280 -0.000 0.000 0.471 39 V N -1.269 118.756 119.914 0.185 0.000 3.202 39 V HA 1.082 5.202 4.120 0.000 0.000 0.306 39 V C -0.306 175.849 176.094 0.101 0.000 1.283 39 V CA -0.681 61.688 62.300 0.115 0.000 1.065 39 V CB 1.428 33.298 31.823 0.080 0.000 1.079 39 V HN 1.540 9.730 8.190 -0.000 0.000 0.448 40 G N -0.653 108.177 108.800 0.050 0.000 2.640 40 G HA2 0.460 4.420 3.960 0.000 0.000 0.686 40 G HA3 0.460 4.420 3.960 0.000 0.000 0.686 40 G C 0.446 175.326 174.900 -0.032 0.000 1.229 40 G CA -0.070 45.027 45.100 -0.005 0.000 0.796 40 G HN 2.190 10.480 8.290 -0.000 0.000 0.654 41 A N 0.652 123.445 122.820 -0.046 0.000 2.032 41 A HA -0.023 4.297 4.320 0.000 0.000 0.221 41 A C 2.049 179.532 177.584 -0.168 0.000 1.165 41 A CA 2.170 54.175 52.037 -0.054 0.000 0.645 41 A CB -0.151 18.834 19.000 -0.024 0.000 0.807 41 A HN 0.756 8.906 8.150 -0.000 0.000 0.453 42 R N -2.761 117.605 120.500 -0.223 0.000 2.596 42 R HA 0.270 4.610 4.340 0.000 0.000 0.369 42 R C -0.151 176.054 176.300 -0.158 0.000 1.042 42 R CA 0.272 56.125 56.100 -0.412 0.000 1.120 42 R CB -0.158 29.807 30.300 -0.558 0.000 1.353 42 R HN 0.427 8.697 8.270 -0.000 0.000 0.564 43 c N 2.878 121.451 118.600 -0.044 0.000 4.268 43 c HA -0.120 4.450 4.570 0.000 0.000 0.299 43 c C 2.052 176.286 174.090 0.241 0.000 1.429 43 c CA 1.218 57.596 56.329 0.081 0.000 2.018 43 c CB -1.667 40.846 42.510 0.005 0.000 1.277 43 c HN 0.640 8.870 8.230 -0.000 0.000 0.767 44 E N 0.282 120.586 120.200 0.174 0.000 2.299 44 E HA -0.067 4.283 4.350 0.000 0.000 0.193 44 E C 0.293 176.983 176.600 0.151 0.000 0.998 44 E CA 0.993 57.480 56.400 0.144 0.000 0.851 44 E CB -0.069 29.573 29.700 -0.097 0.000 0.795 44 E HN 0.892 9.252 8.360 -0.000 0.000 0.492 45 H N 0.379 119.563 119.070 0.190 0.000 2.457 45 H HA 0.565 5.121 4.556 0.000 0.000 0.335 45 H C -0.486 174.869 175.328 0.046 0.000 1.115 45 H CA -0.723 55.388 56.048 0.105 0.000 1.219 45 H CB 1.742 31.525 29.762 0.035 0.000 1.471 45 H HN 0.205 8.485 8.280 -0.000 0.000 0.491 46 A N 2.438 125.249 122.820 -0.014 0.000 2.440 46 A HA 0.023 4.343 4.320 0.000 0.000 0.251 46 A C -0.008 177.415 177.584 -0.270 0.000 1.089 46 A CA -0.708 51.032 52.037 -0.494 0.000 0.779 46 A CB -0.005 18.753 19.000 -0.404 0.000 1.022 46 A HN 0.842 8.992 8.150 -0.000 0.000 0.492 47 D N 3.423 123.641 120.400 -0.303 0.000 2.551 47 D HA 0.107 4.748 4.640 0.000 0.000 0.223 47 D C 0.919 177.134 176.300 -0.142 0.000 1.144 47 D CA -0.339 53.569 54.000 -0.153 0.000 1.025 47 D CB -0.270 40.464 40.800 -0.110 0.000 1.085 47 D HN 0.474 8.844 8.370 -0.000 0.000 0.506 48 L N 0.283 121.429 121.223 -0.129 0.000 2.171 48 L HA -0.230 4.111 4.340 0.000 0.000 0.216 48 L C 1.498 178.318 176.870 -0.083 0.000 1.084 48 L CA 0.932 55.707 54.840 -0.108 0.000 0.771 48 L CB -0.516 41.485 42.059 -0.097 0.000 0.890 48 L HN 0.405 8.635 8.230 -0.000 0.000 0.437 49 L N 0.997 122.178 121.223 -0.070 0.000 2.597 49 L HA 0.177 4.517 4.340 0.000 0.000 0.261 49 L C 0.440 177.277 176.870 -0.054 0.000 1.389 49 L CA 0.054 54.863 54.840 -0.053 0.000 1.203 49 L CB -1.041 40.994 42.059 -0.041 0.000 1.401 49 L HN 0.418 8.648 8.230 -0.000 0.000 0.443 50 A N 0.000 122.786 122.820 -0.057 0.000 2.254 50 A HA 0.000 4.320 4.320 0.000 0.000 0.244 50 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 50 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 50 A HN 0.000 8.150 8.150 -0.000 0.000 0.486