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 1okh_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSccPNTTGR NIYNAcRLTG APRPTcAKLS GcKIISGSTc PSDYPK 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 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.559 176.600 -0.069 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 2 S N 1.493 117.125 115.700 -0.114 0.000 2.554 2 S HA 0.693 5.165 4.470 0.003 0.000 0.278 2 S C -0.438 174.027 174.600 -0.225 0.000 1.242 2 S CA -0.514 57.518 58.200 -0.279 0.000 1.051 2 S CB 0.798 63.596 63.200 -0.670 0.000 0.986 2 S HN 0.566 nan 8.310 nan 0.000 0.502 3 c N 3.026 121.506 118.600 -0.201 0.000 2.446 3 c HA 0.650 5.222 4.570 0.003 0.000 0.329 3 c C -0.088 174.025 174.090 0.039 0.000 1.166 3 c CA -0.856 55.435 56.329 -0.063 0.000 1.341 3 c CB -0.334 42.161 42.510 -0.024 0.000 1.970 3 c HN 1.013 nan 8.230 nan 0.000 0.452 4 c N 4.621 123.258 118.600 0.062 0.000 2.493 4 c HA 0.562 5.134 4.570 0.003 0.000 0.326 4 c C -0.990 173.123 174.090 0.038 0.000 1.200 4 c CA -0.876 55.509 56.329 0.093 0.000 1.739 4 c CB 2.123 44.633 42.510 -0.001 0.000 2.300 4 c HN 0.699 nan 8.230 nan 0.000 0.500 5 P HA 0.011 nan 4.420 nan 0.000 0.240 5 P C -0.356 176.847 177.300 -0.161 0.000 1.190 5 P CA 1.120 64.026 63.100 -0.323 0.000 0.781 5 P CB 0.136 31.551 31.700 -0.474 0.000 0.931 6 N N -3.686 114.968 118.700 -0.076 0.000 3.227 6 N HA 0.072 4.814 4.740 0.003 0.000 0.241 6 N C 0.377 175.877 175.510 -0.017 0.000 1.480 6 N CA -0.578 52.442 53.050 -0.049 0.000 0.886 6 N CB -0.709 37.748 38.487 -0.050 0.000 1.406 6 N HN -0.457 nan 8.380 nan 0.000 0.514 7 T N -0.492 114.057 114.554 -0.010 0.000 2.788 7 T HA -0.100 4.252 4.350 0.003 0.000 0.268 7 T C 1.299 176.009 174.700 0.016 0.000 1.044 7 T CA 2.273 64.376 62.100 0.005 0.000 1.139 7 T CB -0.594 68.276 68.868 0.002 0.000 0.867 7 T HN 0.675 nan 8.240 nan 0.000 0.454 8 T N 1.247 115.808 114.554 0.012 0.000 2.665 8 T HA -0.100 4.252 4.350 0.003 0.000 0.268 8 T C 2.253 176.975 174.700 0.038 0.000 1.035 8 T CA 1.448 63.561 62.100 0.021 0.000 1.151 8 T CB -0.903 67.973 68.868 0.013 0.000 0.862 8 T HN 0.530 nan 8.240 nan 0.000 0.438 9 G N 1.356 110.179 108.800 0.037 0.000 2.421 9 G HA2 -0.261 3.701 3.960 0.003 0.000 0.216 9 G HA3 -0.261 3.701 3.960 0.003 0.000 0.216 9 G C 1.671 176.628 174.900 0.096 0.000 1.171 9 G CA 0.988 46.126 45.100 0.064 0.000 0.775 9 G HN 0.339 nan 8.290 nan 0.000 0.543 10 R N 1.139 121.681 120.500 0.070 0.000 2.081 10 R HA -0.018 4.324 4.340 0.003 0.000 0.235 10 R C 2.257 178.633 176.300 0.127 0.000 1.131 10 R CA 1.585 57.741 56.100 0.094 0.000 0.960 10 R CB -0.848 29.481 30.300 0.049 0.000 0.856 10 R HN 0.273 nan 8.270 nan 0.000 0.436 11 N N 0.311 119.060 118.700 0.081 0.000 2.069 11 N HA -0.116 4.626 4.740 0.003 0.000 0.191 11 N C 1.765 177.317 175.510 0.070 0.000 1.031 11 N CA 1.877 54.966 53.050 0.065 0.000 0.852 11 N CB -0.203 38.309 38.487 0.041 0.000 1.018 11 N HN 0.302 nan 8.380 nan 0.000 0.423 12 I N -0.530 120.087 120.570 0.079 0.000 2.353 12 I HA -0.259 3.913 4.170 0.003 0.000 0.248 12 I C 2.079 178.240 176.117 0.073 0.000 1.119 12 I CA 0.736 62.074 61.300 0.064 0.000 1.417 12 I CB -0.295 37.743 38.000 0.064 0.000 1.078 12 I HN 0.102 nan 8.210 nan 0.000 0.421 13 Y N 2.308 122.618 120.300 0.016 0.000 2.128 13 Y HA -0.333 4.218 4.550 0.002 0.000 0.284 13 Y C 2.416 178.323 175.900 0.012 0.000 1.154 13 Y CA 1.958 60.068 58.100 0.017 0.000 1.149 13 Y CB -0.194 38.280 38.460 0.022 0.000 0.976 13 Y HN 0.177 nan 8.280 nan 0.000 0.505 14 N N 0.330 119.098 118.700 0.114 0.000 2.142 14 N HA -0.156 4.586 4.740 0.003 0.000 0.186 14 N C 1.946 177.425 175.510 -0.051 0.000 1.023 14 N CA 1.475 54.543 53.050 0.030 0.000 0.852 14 N CB -0.846 37.692 38.487 0.085 0.000 0.998 14 N HN 0.527 nan 8.380 nan 0.000 0.424 15 A N 0.293 123.096 122.820 -0.028 0.000 1.902 15 A HA -0.170 4.152 4.320 0.003 0.000 0.217 15 A C 2.661 180.200 177.584 -0.075 0.000 1.181 15 A CA 1.542 53.556 52.037 -0.038 0.000 0.623 15 A CB -1.296 17.695 19.000 -0.015 0.000 0.818 15 A HN 0.497 nan 8.150 nan 0.000 0.443 16 c N -0.365 118.169 118.600 -0.110 0.000 2.413 16 c HA -0.095 4.477 4.570 0.003 0.000 0.276 16 c C 2.828 176.805 174.090 -0.189 0.000 1.248 16 c CA 1.349 57.593 56.329 -0.142 0.000 1.742 16 c CB -1.265 41.150 42.510 -0.159 0.000 2.017 16 c HN 0.557 nan 8.230 nan 0.000 0.481 17 R N 0.387 120.715 120.500 -0.286 0.000 2.148 17 R HA 0.059 4.401 4.340 0.003 0.000 0.227 17 R C 2.079 178.304 176.300 -0.126 0.000 1.103 17 R CA 0.918 56.870 56.100 -0.247 0.000 0.983 17 R CB -0.762 29.354 30.300 -0.307 0.000 0.874 17 R HN 0.571 nan 8.270 nan 0.000 0.451 18 L N 1.007 122.172 121.223 -0.097 0.000 2.376 18 L HA -0.079 4.263 4.340 0.003 0.000 0.219 18 L C 2.141 178.983 176.870 -0.048 0.000 1.133 18 L CA 1.306 56.113 54.840 -0.056 0.000 0.816 18 L CB -0.443 41.593 42.059 -0.038 0.000 0.933 18 L HN 0.266 nan 8.230 nan 0.000 0.449 19 T N -4.029 110.491 114.554 -0.057 0.000 3.118 19 T HA 0.092 4.444 4.350 0.003 0.000 0.260 19 T C 1.438 176.112 174.700 -0.043 0.000 1.139 19 T CA 0.691 62.765 62.100 -0.044 0.000 1.085 19 T CB 0.332 69.174 68.868 -0.044 0.000 0.934 19 T HN 0.457 nan 8.240 nan 0.000 0.518 20 G N 0.621 109.390 108.800 -0.052 0.000 2.179 20 G HA2 0.058 4.020 3.960 0.003 0.000 0.220 20 G HA3 0.058 4.020 3.960 0.003 0.000 0.220 20 G C 0.229 175.101 174.900 -0.046 0.000 0.990 20 G CA -0.153 44.921 45.100 -0.043 0.000 0.646 20 G HN 1.108 nan 8.290 nan 0.000 0.517 21 A N 0.365 123.146 122.820 -0.064 0.000 2.304 21 A HA 0.796 5.118 4.320 0.003 0.000 0.271 21 A C -1.720 175.827 177.584 -0.061 0.000 1.091 21 A CA -1.016 50.986 52.037 -0.057 0.000 0.812 21 A CB 0.362 19.325 19.000 -0.063 0.000 1.056 21 A HN 0.149 nan 8.150 nan 0.000 0.489 22 P HA 0.178 nan 4.420 nan 0.000 0.269 22 P C 0.480 177.773 177.300 -0.012 0.000 1.209 22 P CA -0.218 62.871 63.100 -0.018 0.000 0.776 22 P CB 0.511 32.209 31.700 -0.004 0.000 0.876 23 R N 3.563 124.077 120.500 0.024 0.000 2.091 23 R HA -0.141 4.201 4.340 0.003 0.000 0.238 23 R C -0.747 175.630 176.300 0.129 0.000 1.136 23 R CA 1.982 58.145 56.100 0.105 0.000 0.959 23 R CB -1.941 28.451 30.300 0.154 0.000 0.856 23 R HN 0.526 nan 8.270 nan 0.000 0.437 24 P HA -0.066 nan 4.420 nan 0.000 0.218 24 P C 0.966 178.302 177.300 0.059 0.000 1.149 24 P CA 1.335 64.473 63.100 0.064 0.000 0.817 24 P CB -0.008 31.711 31.700 0.033 0.000 0.785 25 T N -1.302 113.274 114.554 0.036 0.000 2.746 25 T HA -0.142 4.210 4.350 0.003 0.000 0.267 25 T C 1.835 176.552 174.700 0.029 0.000 1.039 25 T CA 1.352 63.464 62.100 0.021 0.000 1.142 25 T CB -1.200 67.667 68.868 -0.002 0.000 0.866 25 T HN 0.146 nan 8.240 nan 0.000 0.444 26 c N 1.483 120.093 118.600 0.017 0.000 2.450 26 c HA 0.228 4.800 4.570 0.003 0.000 0.279 26 c C 3.170 177.385 174.090 0.209 0.000 1.335 26 c CA 0.047 56.369 56.329 -0.011 0.000 1.749 26 c CB -1.403 40.906 42.510 -0.335 0.000 1.963 26 c HN 0.649 nan 8.230 nan 0.000 0.501 27 A N 0.848 123.848 122.820 0.299 0.000 1.865 27 A HA -0.268 4.054 4.320 0.003 0.000 0.217 27 A C 2.210 179.874 177.584 0.135 0.000 1.191 27 A CA 2.158 54.339 52.037 0.239 0.000 0.623 27 A CB -0.659 18.427 19.000 0.143 0.000 0.826 27 A HN 0.645 nan 8.150 nan 0.000 0.444 28 K N -0.517 119.937 120.400 0.090 0.000 2.063 28 K HA -0.096 4.226 4.320 0.003 0.000 0.208 28 K C 1.875 178.513 176.600 0.064 0.000 1.048 28 K CA 1.508 57.832 56.287 0.061 0.000 0.928 28 K CB -0.319 32.206 32.500 0.042 0.000 0.713 28 K HN 0.494 nan 8.250 nan 0.000 0.442 29 L N 0.355 121.618 121.223 0.066 0.000 2.201 29 L HA -0.129 4.213 4.340 0.003 0.000 0.212 29 L C 2.124 179.035 176.870 0.069 0.000 1.105 29 L CA 1.443 56.315 54.840 0.054 0.000 0.775 29 L CB -0.160 41.922 42.059 0.038 0.000 0.913 29 L HN 0.341 nan 8.230 nan 0.000 0.440 30 S N -2.454 113.309 115.700 0.105 0.000 2.526 30 S HA 0.247 4.719 4.470 0.003 0.000 0.220 30 S C 1.432 176.093 174.600 0.102 0.000 1.017 30 S CA 0.346 58.615 58.200 0.115 0.000 0.930 30 S CB 1.138 64.453 63.200 0.192 0.000 0.856 30 S HN 0.411 nan 8.310 nan 0.000 0.497 31 G N 0.760 109.622 108.800 0.105 0.000 2.159 31 G HA2 -0.260 3.702 3.960 0.003 0.000 0.256 31 G HA3 -0.260 3.702 3.960 0.003 0.000 0.256 31 G C 0.259 175.262 174.900 0.172 0.000 0.977 31 G CA -0.063 45.107 45.100 0.117 0.000 0.652 31 G HN 0.678 nan 8.290 nan 0.000 0.531 32 c N 0.193 118.871 118.600 0.131 0.000 2.480 32 c HA 0.745 5.317 4.570 0.003 0.000 0.358 32 c C 0.825 174.908 174.090 -0.013 0.000 1.309 32 c CA -0.400 55.979 56.329 0.084 0.000 2.465 32 c CB 1.230 43.686 42.510 -0.091 0.000 2.379 32 c HN 0.482 nan 8.230 nan 0.000 0.642 33 K N 0.803 121.120 120.400 -0.137 0.000 2.318 33 K HA 0.600 4.922 4.320 0.003 0.000 0.249 33 K C -1.203 175.292 176.600 -0.176 0.000 0.942 33 K CA -0.519 55.637 56.287 -0.218 0.000 0.808 33 K CB 1.412 33.630 32.500 -0.470 0.000 1.189 33 K HN 0.406 nan 8.250 nan 0.000 0.428 34 I N 4.957 125.458 120.570 -0.116 0.000 2.321 34 I HA 0.308 4.480 4.170 0.003 0.000 0.291 34 I C 0.358 176.426 176.117 -0.083 0.000 0.998 34 I CA -0.630 60.621 61.300 -0.082 0.000 1.227 34 I CB 0.486 38.475 38.000 -0.019 0.000 1.368 34 I HN 0.554 nan 8.210 nan 0.000 0.466 35 I N 2.526 123.048 120.570 -0.080 0.000 2.822 35 I HA 0.547 4.719 4.170 0.003 0.000 0.312 35 I C 1.106 177.199 176.117 -0.040 0.000 1.011 35 I CA -0.538 60.722 61.300 -0.066 0.000 1.105 35 I CB 1.898 39.856 38.000 -0.070 0.000 1.291 35 I HN 0.534 nan 8.210 nan 0.000 0.474 36 S N 1.675 117.356 115.700 -0.032 0.000 2.470 36 S HA 0.259 4.731 4.470 0.003 0.000 0.222 36 S C 1.077 175.667 174.600 -0.017 0.000 1.024 36 S CA 0.079 58.267 58.200 -0.020 0.000 0.931 36 S CB -0.503 62.687 63.200 -0.017 0.000 0.791 36 S HN 0.962 nan 8.310 nan 0.000 0.513 37 G N 1.343 110.131 108.800 -0.020 0.000 2.553 37 G HA2 0.394 4.356 3.960 0.003 0.000 0.278 37 G HA3 0.394 4.356 3.960 0.003 0.000 0.278 37 G C 0.680 175.571 174.900 -0.015 0.000 1.349 37 G CA 0.083 45.173 45.100 -0.016 0.000 1.037 37 G HN 0.535 nan 8.290 nan 0.000 0.508 38 S N -2.497 113.196 115.700 -0.011 0.000 2.523 38 S HA 0.193 4.665 4.470 0.003 0.000 0.217 38 S C 0.837 175.432 174.600 -0.008 0.000 0.996 38 S CA 0.673 58.868 58.200 -0.008 0.000 0.921 38 S CB 0.089 63.286 63.200 -0.005 0.000 0.829 38 S HN 1.055 nan 8.310 nan 0.000 0.495 39 T N 0.127 114.676 114.554 -0.009 0.000 2.840 39 T HA 0.576 4.928 4.350 0.003 0.000 0.287 39 T C -0.122 174.574 174.700 -0.006 0.000 0.991 39 T CA -0.631 61.466 62.100 -0.005 0.000 0.964 39 T CB 0.490 69.357 68.868 -0.002 0.000 0.954 39 T HN 0.227 nan 8.240 nan 0.000 0.438 40 c N 6.741 125.340 118.600 -0.001 0.000 2.676 40 c HA 0.426 4.998 4.570 0.003 0.000 0.416 40 c C -1.104 173.002 174.090 0.027 0.000 1.299 40 c CA -0.728 55.606 56.329 0.008 0.000 2.048 40 c CB -0.250 42.272 42.510 0.020 0.000 2.713 40 c HN 0.774 nan 8.230 nan 0.000 0.624 41 P HA 0.091 nan 4.420 nan 0.000 0.272 41 P C 0.515 177.868 177.300 0.089 0.000 1.240 41 P CA 0.107 63.246 63.100 0.065 0.000 0.791 41 P CB 0.441 32.193 31.700 0.086 0.000 0.978 42 S N -0.122 115.616 115.700 0.062 0.000 2.442 42 S HA -0.158 4.314 4.470 0.003 0.000 0.236 42 S C 1.043 175.660 174.600 0.028 0.000 1.007 42 S CA 1.214 59.436 58.200 0.037 0.000 0.965 42 S CB -0.877 62.336 63.200 0.022 0.000 0.773 42 S HN 0.616 nan 8.310 nan 0.000 0.504 43 D N -0.697 119.740 120.400 0.061 0.000 2.339 43 D HA -0.001 4.641 4.640 0.003 0.000 0.217 43 D C -0.419 175.740 176.300 -0.235 0.000 1.050 43 D CA -0.086 53.883 54.000 -0.051 0.000 0.856 43 D CB -0.460 40.322 40.800 -0.030 0.000 0.922 43 D HN 0.532 nan 8.370 nan 0.000 0.518 44 Y N 0.657 120.942 120.300 -0.025 0.000 2.495 44 Y HA 0.292 4.843 4.550 0.002 0.000 0.362 44 Y C -1.841 174.036 175.900 -0.038 0.000 0.956 44 Y CA -1.846 56.233 58.100 -0.035 0.000 1.127 44 Y CB 1.737 40.171 38.460 -0.044 0.000 1.173 44 Y HN -0.050 nan 8.280 nan 0.000 0.639 45 P HA 0.041 nan 4.420 nan 0.000 0.261 45 P C 0.096 177.398 177.300 0.005 0.000 1.268 45 P CA 0.485 63.595 63.100 0.017 0.000 0.833 45 P CB 0.793 32.490 31.700 -0.005 0.000 1.231 46 K N 0.000 120.399 120.400 -0.002 0.000 2.780 46 K HA 0.000 4.322 4.320 0.003 0.000 0.191 46 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 46 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543