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 2odk_1_A DATA FIRST_RESID 2 DATA SEQUENCE HVWPVQDAKA RFSEFLDACI TEGPQIVSRR GAEEAVLVPI GEWRRLQAAA 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.428 175.328 0.166 0.000 0.993 2 H CA 0.000 56.093 56.048 0.075 0.000 1.023 2 H CB 0.000 29.783 29.762 0.035 0.000 1.292 3 V N 3.471 123.008 119.914 -0.629 0.000 2.409 3 V HA 0.335 4.454 4.120 -0.001 0.000 0.291 3 V C -0.968 174.855 176.094 -0.452 0.000 1.020 3 V CA -0.460 61.671 62.300 -0.281 0.000 0.848 3 V CB 1.091 32.803 31.823 -0.184 0.000 0.990 3 V HN 0.636 nan 8.190 nan 0.000 0.430 4 W N 5.868 127.063 121.300 -0.174 0.000 2.361 4 W HA 0.547 5.206 4.660 -0.002 0.000 0.314 4 W C -2.459 173.979 176.519 -0.134 0.000 1.041 4 W CA -2.565 54.704 57.345 -0.128 0.000 1.241 4 W CB 1.076 30.461 29.460 -0.126 0.000 1.279 4 W HN 0.326 nan 8.180 nan 0.000 0.436 5 P HA -0.116 nan 4.420 nan 0.000 0.267 5 P C 1.037 178.352 177.300 0.025 0.000 1.200 5 P CA 0.180 63.300 63.100 0.033 0.000 0.772 5 P CB 1.039 32.747 31.700 0.013 0.000 0.855 6 V N 2.796 122.706 119.914 -0.007 0.000 2.278 6 V HA -0.307 3.812 4.120 -0.001 0.000 0.251 6 V C 2.138 178.212 176.094 -0.034 0.000 1.062 6 V CA 2.494 64.771 62.300 -0.038 0.000 1.038 6 V CB -1.029 30.778 31.823 -0.027 0.000 0.646 6 V HN 0.689 nan 8.190 nan 0.000 0.447 7 Q N -0.668 119.129 119.800 -0.005 0.000 2.224 7 Q HA -0.236 4.103 4.340 -0.001 0.000 0.203 7 Q C 1.773 177.791 176.000 0.031 0.000 0.970 7 Q CA 2.305 58.111 55.803 0.005 0.000 0.865 7 Q CB -0.729 28.014 28.738 0.008 0.000 0.922 7 Q HN 0.740 nan 8.270 nan 0.000 0.445 8 D N 0.979 121.417 120.400 0.063 0.000 2.162 8 D HA 0.053 4.692 4.640 -0.001 0.000 0.205 8 D C 1.935 178.344 176.300 0.182 0.000 0.964 8 D CA 1.673 55.762 54.000 0.149 0.000 0.847 8 D CB -0.090 40.824 40.800 0.190 0.000 0.988 8 D HN 0.287 nan 8.370 nan 0.000 0.480 9 A N 0.720 123.543 122.820 0.006 0.000 1.940 9 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 9 A C 2.131 179.604 177.584 -0.185 0.000 1.176 9 A CA 1.831 53.574 52.037 -0.490 0.000 0.631 9 A CB -0.611 17.722 19.000 -1.112 0.000 0.814 9 A HN 0.270 nan 8.150 nan 0.000 0.446 10 K N -0.358 120.011 120.400 -0.052 0.000 2.001 10 K HA -0.033 4.286 4.320 -0.001 0.000 0.208 10 K C 2.167 178.815 176.600 0.080 0.000 1.048 10 K CA 1.217 57.521 56.287 0.029 0.000 0.932 10 K CB -0.369 32.121 32.500 -0.016 0.000 0.715 10 K HN 0.315 nan 8.250 nan 0.000 0.437 11 A N 1.295 124.157 122.820 0.070 0.000 1.972 11 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 11 A C 1.383 179.041 177.584 0.124 0.000 1.169 11 A CA 1.224 53.311 52.037 0.084 0.000 0.635 11 A CB -0.226 18.820 19.000 0.076 0.000 0.810 11 A HN 0.356 nan 8.150 nan 0.000 0.446 12 R N -1.870 118.726 120.500 0.160 0.000 2.791 12 R HA 0.290 4.629 4.340 -0.001 0.000 0.357 12 R C 0.595 176.975 176.300 0.133 0.000 1.173 12 R CA -0.403 55.810 56.100 0.189 0.000 1.060 12 R CB -0.236 30.258 30.300 0.322 0.000 1.406 12 R HN 0.442 nan 8.270 nan 0.000 0.580 13 F N 0.986 120.939 119.950 0.005 0.000 2.120 13 F HA -0.276 4.250 4.527 -0.002 0.000 0.300 13 F C 1.948 177.770 175.800 0.038 0.000 1.095 13 F CA 1.836 59.843 58.000 0.011 0.000 1.249 13 F CB 0.155 39.160 39.000 0.009 0.000 0.995 13 F HN 0.043 nan 8.300 nan 0.000 0.480 14 S N -0.190 115.568 115.700 0.097 0.000 2.382 14 S HA -0.204 4.266 4.470 -0.001 0.000 0.228 14 S C 1.800 176.353 174.600 -0.079 0.000 1.027 14 S CA 1.576 59.777 58.200 0.002 0.000 0.991 14 S CB -0.365 62.880 63.200 0.075 0.000 0.823 14 S HN 0.530 nan 8.310 nan 0.000 0.469 15 E N 0.039 120.234 120.200 -0.009 0.000 2.107 15 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 15 E C 1.740 178.306 176.600 -0.056 0.000 0.982 15 E CA 0.769 57.197 56.400 0.048 0.000 0.809 15 E CB -0.186 29.646 29.700 0.220 0.000 0.756 15 E HN 0.517 nan 8.360 nan 0.000 0.459 16 F N 1.693 121.295 119.950 -0.580 0.000 2.102 16 F HA -0.193 4.334 4.527 0.001 0.000 0.298 16 F C 2.042 177.426 175.800 -0.694 0.000 1.105 16 F CA 1.022 58.361 58.000 -1.101 0.000 1.239 16 F CB -0.341 37.828 39.000 -1.385 0.000 0.991 16 F HN 0.001 nan 8.300 nan 0.000 0.474 17 L N 0.782 121.540 121.223 -0.775 0.000 2.046 17 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 17 L C 1.927 178.563 176.870 -0.390 0.000 1.077 17 L CA 2.061 56.486 54.840 -0.691 0.000 0.747 17 L CB -1.236 40.445 42.059 -0.630 0.000 0.896 17 L HN 0.069 nan 8.230 nan 0.000 0.432 18 D N -0.183 120.065 120.400 -0.253 0.000 2.144 18 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 18 D C 2.197 178.432 176.300 -0.109 0.000 0.984 18 D CA 1.470 55.390 54.000 -0.133 0.000 0.834 18 D CB -0.137 40.625 40.800 -0.063 0.000 0.955 18 D HN 0.494 nan 8.370 nan 0.000 0.465 19 A N 0.428 123.190 122.820 -0.096 0.000 1.930 19 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 19 A C 2.496 180.028 177.584 -0.086 0.000 1.175 19 A CA 1.494 53.521 52.037 -0.015 0.000 0.627 19 A CB -1.145 17.953 19.000 0.163 0.000 0.815 19 A HN 0.431 nan 8.150 nan 0.000 0.443 20 C N -0.248 118.909 119.300 -0.239 0.000 2.398 20 C HA -0.134 4.325 4.460 -0.001 0.000 0.276 20 C C 2.433 177.338 174.990 -0.142 0.000 1.222 20 C CA 1.386 60.257 59.018 -0.244 0.000 1.746 20 C CB -1.130 26.358 27.740 -0.421 0.000 2.039 20 C HN 0.550 nan 8.230 nan 0.000 0.470 21 I N 1.784 122.271 120.570 -0.138 0.000 2.286 21 I HA -0.069 4.101 4.170 -0.001 0.000 0.245 21 I C 2.754 178.840 176.117 -0.051 0.000 1.104 21 I CA 2.328 63.577 61.300 -0.086 0.000 1.397 21 I CB -1.851 36.099 38.000 -0.083 0.000 1.072 21 I HN 0.617 nan 8.210 nan 0.000 0.417 22 T N -2.522 112.005 114.554 -0.045 0.000 3.035 22 T HA -0.033 4.317 4.350 -0.001 0.000 0.259 22 T C 1.604 176.298 174.700 -0.010 0.000 1.078 22 T CA 0.896 62.983 62.100 -0.022 0.000 1.132 22 T CB 0.174 69.032 68.868 -0.016 0.000 0.900 22 T HN 0.471 nan 8.240 nan 0.000 0.480 23 E N 0.916 121.112 120.200 -0.007 0.000 2.306 23 E HA 0.450 4.799 4.350 -0.001 0.000 0.201 23 E C 0.941 177.547 176.600 0.011 0.000 0.874 23 E CA 0.524 56.931 56.400 0.011 0.000 0.972 23 E CB 0.718 30.438 29.700 0.034 0.000 0.957 23 E HN 0.620 nan 8.360 nan 0.000 0.492 24 G N 0.654 109.452 108.800 -0.004 0.000 2.347 24 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.341 24 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.341 24 G C -2.851 172.043 174.900 -0.010 0.000 1.287 24 G CA -0.752 44.347 45.100 -0.002 0.000 0.984 24 G HN -0.024 nan 8.290 nan 0.000 0.526 25 P HA 0.136 nan 4.420 nan 0.000 0.261 25 P C -0.629 176.690 177.300 0.033 0.000 1.165 25 P CA 0.616 63.711 63.100 -0.008 0.000 0.759 25 P CB 0.402 32.117 31.700 0.025 0.000 0.772 26 Q N 2.975 122.772 119.800 -0.005 0.000 2.331 26 Q HA 0.426 4.766 4.340 -0.001 0.000 0.267 26 Q C 0.121 176.258 176.000 0.229 0.000 1.006 26 Q CA -0.634 55.263 55.803 0.156 0.000 0.818 26 Q CB 1.791 30.526 28.738 -0.005 0.000 1.276 26 Q HN 0.451 nan 8.270 nan 0.000 0.450 27 I N 1.393 122.145 120.570 0.303 0.000 2.519 27 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 27 I C 0.211 176.517 176.117 0.314 0.000 1.047 27 I CA -0.721 60.720 61.300 0.235 0.000 1.381 27 I CB 1.338 39.423 38.000 0.142 0.000 1.417 27 I HN 0.185 nan 8.210 nan 0.000 0.540 28 V N 5.913 125.951 119.914 0.206 0.000 2.555 28 V HA 0.596 4.715 4.120 -0.001 0.000 0.302 28 V C -0.090 176.048 176.094 0.074 0.000 1.038 28 V CA -0.127 62.254 62.300 0.135 0.000 0.887 28 V CB 2.045 33.896 31.823 0.047 0.000 0.991 28 V HN 0.886 nan 8.190 nan 0.000 0.434 29 S N 6.951 122.681 115.700 0.050 0.000 2.607 29 S HA 0.794 5.263 4.470 -0.001 0.000 0.303 29 S C -0.643 173.964 174.600 0.010 0.000 1.086 29 S CA -0.962 57.252 58.200 0.024 0.000 0.995 29 S CB 2.003 65.209 63.200 0.010 0.000 1.084 29 S HN 0.819 nan 8.310 nan 0.000 0.507 30 R N 0.182 120.686 120.500 0.006 0.000 2.686 30 R HA 0.544 4.884 4.340 -0.001 0.000 0.283 30 R C -0.328 175.971 176.300 -0.000 0.000 0.978 30 R CA -0.919 55.181 56.100 0.001 0.000 0.897 30 R CB 1.336 31.636 30.300 0.000 0.000 1.192 30 R HN 0.868 nan 8.270 nan 0.000 0.457 31 R N 0.719 121.217 120.500 -0.002 0.000 3.758 31 R HA -0.224 4.115 4.340 -0.001 0.000 0.299 31 R C 0.488 176.785 176.300 -0.004 0.000 1.182 31 R CA 0.783 56.882 56.100 -0.003 0.000 0.809 31 R CB -1.665 28.633 30.300 -0.002 0.000 1.249 31 R HN 1.202 nan 8.270 nan 0.000 0.497 32 G N -1.421 107.375 108.800 -0.006 0.000 2.160 32 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.251 32 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.251 32 G C 0.019 174.915 174.900 -0.006 0.000 1.008 32 G CA 0.361 45.455 45.100 -0.010 0.000 0.724 32 G HN 0.884 nan 8.290 nan 0.000 0.514 33 A N 0.095 122.914 122.820 -0.001 0.000 2.355 33 A HA 0.745 5.065 4.320 -0.001 0.000 0.317 33 A C 0.242 177.832 177.584 0.009 0.000 1.094 33 A CA 0.092 52.131 52.037 0.003 0.000 0.764 33 A CB 0.823 19.826 19.000 0.004 0.000 1.230 33 A HN 1.032 nan 8.150 nan 0.000 0.448 34 E N 2.184 122.391 120.200 0.013 0.000 2.376 34 E HA 0.169 4.519 4.350 -0.001 0.000 0.266 34 E C -0.622 175.993 176.600 0.025 0.000 1.009 34 E CA -0.068 56.346 56.400 0.023 0.000 0.902 34 E CB 0.829 30.545 29.700 0.026 0.000 0.972 34 E HN 0.580 nan 8.360 nan 0.000 0.439 35 E N 1.681 121.899 120.200 0.031 0.000 2.399 35 E HA 0.242 4.592 4.350 -0.001 0.000 0.206 35 E C -0.032 176.585 176.600 0.029 0.000 0.812 35 E CA 0.544 56.959 56.400 0.025 0.000 1.138 35 E CB 1.291 31.002 29.700 0.019 0.000 1.140 35 E HN 0.643 nan 8.360 nan 0.000 0.536 36 A N 0.548 123.393 122.820 0.041 0.000 2.581 36 A HA 0.637 4.956 4.320 -0.001 0.000 0.290 36 A C -1.335 176.285 177.584 0.059 0.000 1.119 36 A CA -0.388 51.671 52.037 0.037 0.000 0.670 36 A CB 1.546 20.562 19.000 0.027 0.000 1.280 36 A HN 0.058 nan 8.150 nan 0.000 0.425 37 V N -1.391 118.542 119.914 0.031 0.000 2.623 37 V HA 0.780 4.899 4.120 -0.001 0.000 0.304 37 V C -1.117 174.958 176.094 -0.032 0.000 1.054 37 V CA -0.699 61.619 62.300 0.031 0.000 0.882 37 V CB 1.190 33.028 31.823 0.025 0.000 1.002 37 V HN 1.172 nan 8.190 nan 0.000 0.424 38 L N 5.778 126.960 121.223 -0.067 0.000 2.265 38 L HA 0.746 5.085 4.340 -0.001 0.000 0.288 38 L C -0.303 176.445 176.870 -0.204 0.000 1.058 38 L CA 0.270 54.984 54.840 -0.210 0.000 0.809 38 L CB 1.262 43.007 42.059 -0.523 0.000 1.179 38 L HN 0.700 nan 8.230 nan 0.000 0.429 39 V N 6.661 126.475 119.914 -0.167 0.000 2.555 39 V HA 0.514 4.633 4.120 -0.001 0.000 0.302 39 V C -2.087 173.961 176.094 -0.076 0.000 1.038 39 V CA -1.743 60.507 62.300 -0.084 0.000 0.887 39 V CB 1.666 33.484 31.823 -0.008 0.000 0.991 39 V HN 0.692 nan 8.190 nan 0.000 0.434 40 P HA 0.117 nan 4.420 nan 0.000 0.265 40 P C 0.771 178.094 177.300 0.038 0.000 1.193 40 P CA -0.014 63.071 63.100 -0.026 0.000 0.765 40 P CB 0.627 32.319 31.700 -0.013 0.000 0.823 41 I N 3.421 124.011 120.570 0.034 0.000 2.286 41 I HA -0.126 4.043 4.170 -0.001 0.000 0.248 41 I C 2.025 178.232 176.117 0.151 0.000 1.115 41 I CA 2.023 63.385 61.300 0.103 0.000 1.392 41 I CB -0.942 37.099 38.000 0.068 0.000 1.065 41 I HN 0.487 nan 8.210 nan 0.000 0.418 42 G N -0.505 108.346 108.800 0.084 0.000 2.422 42 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.218 42 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.218 42 G C 1.585 176.528 174.900 0.070 0.000 1.146 42 G CA 0.831 45.970 45.100 0.065 0.000 0.769 42 G HN 0.543 nan 8.290 nan 0.000 0.547 43 E N -0.564 119.687 120.200 0.086 0.000 2.072 43 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 43 E C 2.019 178.700 176.600 0.135 0.000 0.985 43 E CA 0.788 57.239 56.400 0.085 0.000 0.801 43 E CB -0.373 29.375 29.700 0.080 0.000 0.750 43 E HN 0.618 nan 8.360 nan 0.000 0.452 44 W N 1.553 122.844 121.300 -0.015 0.000 2.335 44 W HA -0.219 4.440 4.660 -0.000 0.000 0.311 44 W C 1.727 178.242 176.519 -0.007 0.000 1.213 44 W CA 1.089 58.428 57.345 -0.010 0.000 1.274 44 W CB -0.105 29.348 29.460 -0.011 0.000 1.148 44 W HN 0.063 nan 8.180 nan 0.000 0.498 45 R N 0.515 121.004 120.500 -0.018 0.000 2.091 45 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 45 R C 2.202 178.397 176.300 -0.175 0.000 1.136 45 R CA 1.506 57.514 56.100 -0.154 0.000 0.959 45 R CB -1.020 29.271 30.300 -0.015 0.000 0.856 45 R HN 0.365 nan 8.270 nan 0.000 0.437 46 R N 0.327 120.771 120.500 -0.094 0.000 2.092 46 R HA 0.026 4.366 4.340 -0.001 0.000 0.231 46 R C 2.449 178.676 176.300 -0.122 0.000 1.119 46 R CA 0.846 56.896 56.100 -0.084 0.000 0.970 46 R CB -0.307 29.970 30.300 -0.038 0.000 0.864 46 R HN 0.167 nan 8.270 nan 0.000 0.440 47 L N 0.584 121.716 121.223 -0.151 0.000 2.093 47 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 47 L C 2.553 179.257 176.870 -0.276 0.000 1.085 47 L CA 0.983 55.720 54.840 -0.172 0.000 0.755 47 L CB -0.347 41.638 42.059 -0.125 0.000 0.904 47 L HN 0.178 nan 8.230 nan 0.000 0.435 48 Q N -0.118 119.407 119.800 -0.457 0.000 2.084 48 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 48 Q C 2.417 178.271 176.000 -0.243 0.000 0.978 48 Q CA 1.756 57.292 55.803 -0.444 0.000 0.844 48 Q CB -0.327 28.044 28.738 -0.613 0.000 0.898 48 Q HN 0.538 nan 8.270 nan 0.000 0.426 49 A N 0.702 123.406 122.820 -0.192 0.000 1.969 49 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 49 A C 2.210 179.736 177.584 -0.097 0.000 1.169 49 A CA 1.632 53.597 52.037 -0.120 0.000 0.635 49 A CB -0.373 18.572 19.000 -0.092 0.000 0.810 49 A HN 0.345 nan 8.150 nan 0.000 0.445 50 A N -0.695 122.065 122.820 -0.101 0.000 2.021 50 A HA 0.575 4.895 4.320 -0.001 0.000 0.216 50 A C 1.526 179.069 177.584 -0.070 0.000 1.163 50 A CA 1.000 52.994 52.037 -0.072 0.000 0.676 50 A CB -0.597 18.365 19.000 -0.062 0.000 0.818 50 A HN 0.855 nan 8.150 nan 0.000 0.453 51 A N 0.000 122.764 122.820 -0.093 0.000 0.000 51 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 51 A CA 0.000 51.989 52.037 -0.080 0.000 0.000 51 A CB 0.000 18.941 19.000 -0.099 0.000 0.000 51 A HN 0.000 nan 8.150 nan 0.000 0.000