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 3ohk_1_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.600 176.600 -0.000 0.000 1.382 12 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 12 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 13 A N 2.646 125.466 122.820 0.000 0.000 2.259 13 A HA -0.073 4.247 4.320 0.000 0.000 0.212 13 A C 2.111 179.696 177.584 0.001 0.000 1.178 13 A CA 1.224 53.261 52.037 0.000 0.000 0.734 13 A CB -0.980 18.020 19.000 0.001 0.000 0.774 13 A HN 0.300 nan 8.150 nan 0.000 0.481 14 R N 1.265 121.765 120.500 0.000 0.000 2.148 14 R HA -0.191 4.149 4.340 0.000 0.000 0.230 14 R C 1.073 177.373 176.300 -0.000 0.000 1.120 14 R CA 2.070 58.170 56.100 0.000 0.000 0.902 14 R CB -0.487 29.812 30.300 -0.001 0.000 0.839 14 R HN 0.619 nan 8.270 nan 0.000 0.431 15 K N 1.274 121.674 120.400 -0.001 0.000 2.448 15 K HA -0.017 4.303 4.320 0.000 0.000 0.278 15 K C 0.503 177.103 176.600 -0.000 0.000 1.009 15 K CA 0.745 57.031 56.287 -0.001 0.000 0.995 15 K CB 0.902 33.401 32.500 -0.002 0.000 0.917 15 K HN 0.360 nan 8.250 nan 0.000 0.481 16 L N 1.654 122.877 121.223 0.000 0.000 1.978 16 L HA -0.259 4.081 4.340 0.000 0.000 0.494 16 L C 1.369 178.240 176.870 0.002 0.000 0.718 16 L CA 2.307 57.147 54.840 0.001 0.000 3.193 16 L CB -2.001 40.058 42.059 0.001 0.000 0.700 16 L HN 0.830 nan 8.230 nan 0.000 0.762 17 S N 0.176 115.878 115.700 0.002 0.000 2.383 17 S HA 0.052 4.522 4.470 0.000 0.000 0.227 17 S C -0.729 173.873 174.600 0.003 0.000 1.026 17 S CA 1.606 59.808 58.200 0.003 0.000 0.981 17 S CB -0.573 62.629 63.200 0.004 0.000 0.818 17 S HN 0.604 nan 8.310 nan 0.000 0.472 18 P HA 0.007 nan 4.420 nan 0.000 0.215 18 P C 1.599 178.900 177.300 0.001 0.000 1.157 18 P CA 0.728 63.828 63.100 0.001 0.000 0.859 18 P CB -0.160 31.539 31.700 -0.001 0.000 0.786 19 V N 0.370 120.284 119.914 0.001 0.000 2.370 19 V HA -0.301 3.818 4.120 0.000 0.000 0.252 19 V C 2.214 178.309 176.094 0.002 0.000 1.068 19 V CA 1.905 64.205 62.300 0.000 0.000 1.061 19 V CB -1.192 30.631 31.823 0.000 0.000 0.656 19 V HN 0.221 nan 8.190 nan 0.000 0.455 20 E N 0.073 120.274 120.200 0.003 0.000 1.999 20 E HA -0.162 4.188 4.350 0.000 0.000 0.194 20 E C 2.171 178.775 176.600 0.006 0.000 0.995 20 E CA 1.313 57.716 56.400 0.005 0.000 0.825 20 E CB -0.314 29.390 29.700 0.006 0.000 0.777 20 E HN 0.450 nan 8.360 nan 0.000 0.459 21 L N 1.145 122.373 121.223 0.007 0.000 2.189 21 L HA -0.220 4.120 4.340 0.000 0.000 0.214 21 L C 2.382 179.256 176.870 0.006 0.000 1.097 21 L CA 1.049 55.895 54.840 0.010 0.000 0.764 21 L CB -0.301 41.764 42.059 0.011 0.000 0.900 21 L HN 0.121 nan 8.230 nan 0.000 0.436 22 E N 0.343 120.544 120.200 0.003 0.000 2.051 22 E HA -0.257 4.093 4.350 0.000 0.000 0.192 22 E C 2.189 178.788 176.600 -0.002 0.000 0.991 22 E CA 1.303 57.702 56.400 -0.001 0.000 0.799 22 E CB -0.001 29.698 29.700 -0.002 0.000 0.748 22 E HN 0.298 nan 8.360 nan 0.000 0.449 23 K N -0.102 120.298 120.400 0.000 0.000 2.032 23 K HA -0.211 4.109 4.320 0.000 0.000 0.209 23 K C 2.030 178.632 176.600 0.002 0.000 1.048 23 K CA 1.334 57.621 56.287 0.001 0.000 0.927 23 K CB -0.297 32.205 32.500 0.003 0.000 0.712 23 K HN 0.085 nan 8.250 nan 0.000 0.441 24 L N 0.810 122.037 121.223 0.008 0.000 1.971 24 L HA -0.195 4.145 4.340 0.000 0.000 0.215 24 L C 2.302 179.175 176.870 0.006 0.000 1.072 24 L CA 1.566 56.415 54.840 0.014 0.000 0.758 24 L CB -0.931 41.140 42.059 0.021 0.000 0.889 24 L HN 0.176 nan 8.230 nan 0.000 0.433 25 V N -0.558 119.355 119.914 -0.002 0.000 2.332 25 V HA -0.270 3.850 4.120 0.000 0.000 0.248 25 V C 2.204 178.275 176.094 -0.038 0.000 1.055 25 V CA 1.567 63.854 62.300 -0.021 0.000 1.038 25 V CB -0.365 31.448 31.823 -0.016 0.000 0.651 25 V HN 0.460 nan 8.190 nan 0.000 0.450 26 R N -0.253 120.232 120.500 -0.025 0.000 2.535 26 R HA 0.107 4.447 4.340 0.000 0.000 0.233 26 R C 1.400 177.683 176.300 -0.028 0.000 1.202 26 R CA 0.808 56.892 56.100 -0.028 0.000 1.205 26 R CB -0.357 29.932 30.300 -0.018 0.000 1.153 26 R HN 0.756 nan 8.270 nan 0.000 0.512 27 E N -1.959 118.222 120.200 -0.032 0.000 2.701 27 E HA 0.014 4.364 4.350 0.000 0.000 0.201 27 E C 0.960 177.543 176.600 -0.029 0.000 0.961 27 E CA -0.047 56.342 56.400 -0.018 0.000 1.659 27 E CB 0.173 29.874 29.700 0.002 0.000 1.970 27 E HN -0.072 nan 8.360 nan 0.000 1.021 28 K N 1.583 121.952 120.400 -0.053 0.000 2.211 28 K HA -0.061 4.259 4.320 0.000 0.000 0.204 28 K C 1.826 178.258 176.600 -0.280 0.000 1.047 28 K CA 1.199 57.397 56.287 -0.149 0.000 0.935 28 K CB 0.107 32.507 32.500 -0.167 0.000 0.728 28 K HN -0.026 nan 8.250 nan 0.000 0.452 29 K N -0.030 120.266 120.400 -0.175 0.000 2.001 29 K HA -0.113 4.207 4.320 0.000 0.000 0.208 29 K C 1.952 178.476 176.600 -0.126 0.000 1.048 29 K CA 1.396 57.586 56.287 -0.163 0.000 0.932 29 K CB 0.006 32.447 32.500 -0.097 0.000 0.715 29 K HN 0.078 nan 8.250 nan 0.000 0.437 30 R N 1.048 121.504 120.500 -0.072 0.000 2.096 30 R HA -0.144 4.196 4.340 0.000 0.000 0.235 30 R C 1.998 178.286 176.300 -0.020 0.000 1.127 30 R CA 1.347 57.425 56.100 -0.037 0.000 0.968 30 R CB -0.808 29.483 30.300 -0.015 0.000 0.861 30 R HN 0.273 nan 8.270 nan 0.000 0.440 31 E N 0.939 121.131 120.200 -0.014 0.000 2.108 31 E HA -0.189 4.161 4.350 0.000 0.000 0.203 31 E C 1.584 178.228 176.600 0.074 0.000 1.022 31 E CA 1.103 57.548 56.400 0.075 0.000 0.823 31 E CB -0.173 29.634 29.700 0.179 0.000 0.744 31 E HN 0.099 nan 8.360 nan 0.000 0.456 32 L N -0.529 120.638 121.223 -0.093 0.000 1.842 32 L HA -0.112 4.228 4.340 0.000 0.000 0.229 32 L C 1.491 178.360 176.870 -0.002 0.000 1.096 32 L CA 1.610 56.415 54.840 -0.058 0.000 0.859 32 L CB -1.150 40.795 42.059 -0.190 0.000 0.897 32 L HN 0.368 nan 8.230 nan 0.000 0.445 33 M N -0.481 119.102 119.600 -0.028 0.000 7.319 33 M HA -0.296 4.184 4.480 0.000 0.000 0.338 33 M C 0.495 176.802 176.300 0.012 0.000 0.480 33 M CA 1.917 57.211 55.300 -0.009 0.000 1.311 33 M CB -1.997 30.598 32.600 -0.008 0.000 0.421 33 M HN 0.673 nan 8.290 nan 0.000 0.946 34 E N 4.194 124.405 120.200 0.018 0.000 2.614 34 E HA 0.076 4.426 4.350 0.000 0.000 0.245 34 E C -0.133 176.493 176.600 0.044 0.000 1.039 34 E CA 0.201 56.617 56.400 0.026 0.000 0.948 34 E CB -0.841 28.872 29.700 0.023 0.000 0.937 34 E HN 0.764 nan 8.360 nan 0.000 0.498 35 L N 2.041 123.290 121.223 0.043 0.000 4.348 35 L HA -0.037 4.303 4.340 0.000 0.000 0.323 35 L C 0.642 177.551 176.870 0.065 0.000 1.380 35 L CA 0.519 55.394 54.840 0.059 0.000 1.142 35 L CB -0.547 41.537 42.059 0.042 0.000 1.551 35 L HN 0.353 nan 8.230 nan 0.000 0.380 36 R N 2.528 123.088 120.500 0.100 0.000 2.615 36 R HA 0.245 4.585 4.340 0.000 0.000 0.448 36 R C -1.152 175.242 176.300 0.158 0.000 1.009 36 R CA -0.259 55.897 56.100 0.092 0.000 1.111 36 R CB 0.581 30.926 30.300 0.075 0.000 1.461 36 R HN 0.624 nan 8.270 nan 0.000 0.587 37 F N 1.414 121.363 119.950 -0.001 0.000 2.809 37 F HA 0.273 4.800 4.527 0.000 0.000 0.369 37 F C 1.078 176.877 175.800 -0.003 0.000 1.225 37 F CA -0.391 57.608 58.000 -0.002 0.000 1.201 37 F CB 0.955 39.955 39.000 -0.001 0.000 1.527 37 F HN -0.114 nan 8.300 nan 0.000 0.565 38 Q N 2.781 122.411 119.800 -0.283 0.000 2.124 38 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 38 Q C 1.409 177.262 176.000 -0.245 0.000 0.977 38 Q CA 1.191 56.881 55.803 -0.189 0.000 0.850 38 Q CB -0.022 28.623 28.738 -0.155 0.000 0.901 38 Q HN 0.629 nan 8.270 nan 0.000 0.429 39 A N 1.969 124.450 122.820 -0.564 0.000 2.958 39 A HA 0.109 4.429 4.320 0.000 0.000 0.247 39 A C 1.655 179.233 177.584 -0.010 0.000 1.679 39 A CA 0.363 52.180 52.037 -0.366 0.000 1.345 39 A CB -0.662 18.093 19.000 -0.409 0.000 1.013 39 A HN 0.399 nan 8.150 nan 0.000 0.641 40 S N 1.418 117.236 115.700 0.196 0.000 2.456 40 S HA -0.247 4.223 4.470 0.000 0.000 0.232 40 S C 1.741 176.540 174.600 0.332 0.000 1.046 40 S CA 1.568 60.021 58.200 0.421 0.000 1.175 40 S CB -0.612 62.704 63.200 0.193 0.000 1.129 40 S HN 0.438 nan 8.310 nan 0.000 0.420 41 I N 2.607 123.266 120.570 0.149 0.000 2.071 41 I HA -0.066 4.104 4.170 0.000 0.000 0.214 41 I C 2.849 179.039 176.117 0.123 0.000 1.020 41 I CA 1.726 63.079 61.300 0.088 0.000 1.334 41 I CB -2.468 35.546 38.000 0.024 0.000 1.073 41 I HN 0.640 nan 8.210 nan 0.000 0.388 42 G N 0.941 109.783 108.800 0.069 0.000 3.652 42 G HA2 -0.393 3.567 3.960 0.000 0.000 0.270 42 G HA3 -0.393 3.567 3.960 0.000 0.000 0.270 42 G C 1.188 176.154 174.900 0.110 0.000 0.886 42 G CA 1.376 46.511 45.100 0.058 0.000 0.746 42 G HN 0.618 nan 8.290 nan 0.000 1.316 43 Q N -0.560 119.356 119.800 0.194 0.000 2.234 43 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 43 Q C 2.676 178.785 176.000 0.182 0.000 0.980 43 Q CA 1.027 56.974 55.803 0.240 0.000 0.869 43 Q CB -0.272 28.697 28.738 0.385 0.000 0.912 43 Q HN 0.419 nan 8.270 nan 0.000 0.436 44 L N 0.298 121.616 121.223 0.159 0.000 2.023 44 L HA -0.016 4.324 4.340 0.000 0.000 0.205 44 L C 2.079 178.957 176.870 0.014 0.000 1.073 44 L CA 1.488 56.327 54.840 -0.001 0.000 0.745 44 L CB -1.113 40.887 42.059 -0.099 0.000 0.900 44 L HN 0.044 nan 8.230 nan 0.000 0.435 45 S N -0.233 115.480 115.700 0.023 0.000 2.571 45 S HA -0.170 4.300 4.470 0.000 0.000 0.245 45 S C 1.755 176.410 174.600 0.092 0.000 0.976 45 S CA 0.404 58.626 58.200 0.036 0.000 0.954 45 S CB -0.309 62.842 63.200 -0.082 0.000 0.756 45 S HN 0.444 nan 8.310 nan 0.000 0.535 46 Q N 3.023 122.866 119.800 0.072 0.000 2.062 46 Q HA -0.290 4.050 4.340 0.000 0.000 0.209 46 Q C 1.641 177.687 176.000 0.076 0.000 0.996 46 Q CA 2.516 58.363 55.803 0.073 0.000 0.859 46 Q CB -0.948 27.827 28.738 0.063 0.000 0.920 46 Q HN 0.925 nan 8.270 nan 0.000 0.415 47 N N -0.776 117.962 118.700 0.063 0.000 2.247 47 N HA -0.252 4.488 4.740 0.000 0.000 0.189 47 N C 1.752 177.303 175.510 0.069 0.000 1.009 47 N CA 1.307 54.387 53.050 0.050 0.000 0.872 47 N CB -0.717 37.791 38.487 0.033 0.000 0.980 47 N HN 0.340 nan 8.380 nan 0.000 0.436 48 H N 0.194 119.266 119.070 0.003 0.000 2.611 48 H HA 0.123 4.679 4.556 0.000 0.000 0.283 48 H C 0.047 175.378 175.328 0.005 0.000 1.075 48 H CA 0.560 56.610 56.048 0.003 0.000 1.184 48 H CB 0.145 29.910 29.762 0.005 0.000 1.294 48 H HN 0.224 nan 8.280 nan 0.000 0.619 49 K N -0.664 119.758 120.400 0.036 0.000 2.501 49 K HA 0.100 4.420 4.320 0.000 0.000 0.305 49 K C 0.148 176.755 176.600 0.011 0.000 2.273 49 K CA -0.063 56.232 56.287 0.013 0.000 1.183 49 K CB -0.170 32.366 32.500 0.060 0.000 3.258 49 K HN 0.134 nan 8.250 nan 0.000 0.834 50 I N 3.924 124.509 120.570 0.026 0.000 3.089 50 I HA -0.085 4.085 4.170 0.000 0.000 0.321 50 I C 0.854 176.980 176.117 0.014 0.000 1.222 50 I CA 0.694 62.005 61.300 0.019 0.000 1.452 50 I CB -0.311 37.704 38.000 0.026 0.000 1.321 50 I HN 0.455 nan 8.210 nan 0.000 0.539 51 R N 3.861 124.364 120.500 0.005 0.000 3.078 51 R HA -0.163 4.177 4.340 0.000 0.000 0.264 51 R C -0.627 175.668 176.300 -0.007 0.000 1.049 51 R CA 0.972 57.073 56.100 0.001 0.000 0.689 51 R CB -0.927 29.376 30.300 0.005 0.000 1.286 51 R HN 1.141 nan 8.270 nan 0.000 0.390 52 D N -0.560 119.832 120.400 -0.014 0.000 4.336 52 D HA -0.111 4.529 4.640 0.000 0.000 0.134 52 D C -0.247 176.035 176.300 -0.029 0.000 1.760 52 D CA 0.421 54.404 54.000 -0.029 0.000 0.530 52 D CB -0.777 39.994 40.800 -0.047 0.000 3.240 52 D HN 0.213 nan 8.370 nan 0.000 0.232 53 L N 2.374 123.576 121.223 -0.035 0.000 2.578 53 L HA 0.172 4.512 4.340 0.000 0.000 0.279 53 L C 0.210 177.073 176.870 -0.012 0.000 1.227 53 L CA 1.000 55.826 54.840 -0.023 0.000 0.900 53 L CB 0.059 42.105 42.059 -0.021 0.000 1.144 53 L HN 0.607 nan 8.230 nan 0.000 0.496 54 K N 2.277 122.672 120.400 -0.009 0.000 3.291 54 K HA -0.212 4.108 4.320 0.000 0.000 0.290 54 K C 0.595 177.192 176.600 -0.006 0.000 1.235 54 K CA 1.307 57.592 56.287 -0.005 0.000 0.848 54 K CB -0.875 31.625 32.500 -0.000 0.000 1.295 54 K HN 0.859 nan 8.250 nan 0.000 0.497 55 R N 0.397 120.891 120.500 -0.009 0.000 2.504 55 R HA 0.015 4.355 4.340 0.000 0.000 0.341 55 R C -0.780 175.513 176.300 -0.011 0.000 0.905 55 R CA -0.150 55.944 56.100 -0.009 0.000 1.133 55 R CB 0.443 30.737 30.300 -0.011 0.000 1.704 55 R HN 0.169 nan 8.270 nan 0.000 0.503 56 Q N 1.842 121.634 119.800 -0.013 0.000 2.389 56 Q HA 0.152 4.492 4.340 0.000 0.000 0.244 56 Q C -0.502 175.494 176.000 -0.008 0.000 1.056 56 Q CA -0.380 55.416 55.803 -0.011 0.000 0.908 56 Q CB 1.007 29.737 28.738 -0.014 0.000 1.273 56 Q HN 0.195 nan 8.270 nan 0.000 0.471 57 I N 2.139 122.705 120.570 -0.007 0.000 2.352 57 I HA 0.339 4.509 4.170 0.000 0.000 0.290 57 I C -0.320 175.794 176.117 -0.005 0.000 1.036 57 I CA -0.713 60.584 61.300 -0.005 0.000 1.336 57 I CB 1.052 39.049 38.000 -0.004 0.000 1.407 57 I HN 0.659 nan 8.210 nan 0.000 0.497 58 A N 7.206 130.023 122.820 -0.005 0.000 2.513 58 A HA 0.140 4.460 4.320 0.000 0.000 0.274 58 A C 0.496 178.078 177.584 -0.004 0.000 1.115 58 A CA -0.244 51.790 52.037 -0.004 0.000 0.792 58 A CB -0.569 18.428 19.000 -0.004 0.000 1.053 58 A HN 0.667 nan 8.150 nan 0.000 0.515 59 R N 2.518 123.016 120.500 -0.004 0.000 2.488 59 R HA 0.202 4.542 4.340 0.000 0.000 0.306 59 R C 0.002 176.300 176.300 -0.003 0.000 1.271 59 R CA -0.327 55.772 56.100 -0.003 0.000 1.022 59 R CB -0.980 29.319 30.300 -0.003 0.000 1.054 59 R HN 0.698 nan 8.270 nan 0.000 0.500 60 L N 3.349 124.570 121.223 -0.002 0.000 2.503 60 L HA -0.053 4.287 4.340 0.000 0.000 0.287 60 L C 0.657 177.525 176.870 -0.002 0.000 1.252 60 L CA 0.796 55.635 54.840 -0.002 0.000 0.835 60 L CB 0.144 42.202 42.059 -0.002 0.000 1.099 60 L HN 0.758 nan 8.230 nan 0.000 0.516 61 L N 1.229 122.451 121.223 -0.002 0.000 4.001 61 L HA -0.290 4.050 4.340 0.000 0.000 0.413 61 L C 0.206 177.074 176.870 -0.002 0.000 1.185 61 L CA 0.694 55.533 54.840 -0.002 0.000 0.963 61 L CB -3.204 38.854 42.059 -0.001 0.000 1.976 61 L HN 1.070 nan 8.230 nan 0.000 0.939 62 T N 0.000 114.553 114.554 -0.002 0.000 3.816 62 T HA 0.000 4.350 4.350 0.000 0.000 0.228 62 T CA 0.000 nan 62.100 nan 0.000 1.349 62 T CB 0.000 nan 68.868 nan 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658