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 1ov9_1_A DATA FIRST_RESID 2 DATA SEQUENCE EITKTLLNIR SLRAYARELT IEQLEEALDK LTTVVQERKE AEAEE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.565 176.600 -0.058 0.000 1.382 2 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 I N 2.032 122.561 120.570 -0.068 0.000 3.291 3 I HA -0.041 4.129 4.170 -0.000 0.000 0.279 3 I C 1.757 177.826 176.117 -0.080 0.000 1.294 3 I CA 1.397 62.638 61.300 -0.099 0.000 1.428 3 I CB -0.919 37.024 38.000 -0.095 0.000 1.070 3 I HN 0.108 nan 8.210 nan 0.000 0.478 4 T N 0.387 114.909 114.554 -0.053 0.000 3.014 4 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 4 T C 1.768 176.448 174.700 -0.032 0.000 1.078 4 T CA 0.685 62.762 62.100 -0.039 0.000 1.135 4 T CB 0.035 68.886 68.868 -0.028 0.000 0.895 4 T HN 0.350 nan 8.240 nan 0.000 0.480 5 K N 0.785 121.165 120.400 -0.033 0.000 2.418 5 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 5 K C 2.042 178.628 176.600 -0.023 0.000 1.035 5 K CA 0.662 56.935 56.287 -0.023 0.000 1.003 5 K CB 0.075 32.564 32.500 -0.019 0.000 0.793 5 K HN 0.181 nan 8.250 nan 0.000 0.494 6 T N 1.576 116.105 114.554 -0.042 0.000 2.866 6 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 6 T C 1.787 176.470 174.700 -0.027 0.000 1.033 6 T CA 0.520 62.594 62.100 -0.042 0.000 1.145 6 T CB -0.032 68.769 68.868 -0.112 0.000 0.866 6 T HN 0.052 nan 8.240 nan 0.000 0.434 7 L N 0.930 122.126 121.223 -0.044 0.000 2.127 7 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 7 L C 1.933 178.799 176.870 -0.007 0.000 1.089 7 L CA 1.075 55.901 54.840 -0.023 0.000 0.757 7 L CB -0.415 41.624 42.059 -0.033 0.000 0.899 7 L HN 0.261 nan 8.230 nan 0.000 0.434 8 L N -0.524 120.694 121.223 -0.010 0.000 2.611 8 L HA 0.107 4.447 4.340 -0.000 0.000 0.229 8 L C 0.241 177.112 176.870 0.001 0.000 1.137 8 L CA 0.052 54.890 54.840 -0.004 0.000 0.901 8 L CB -0.342 41.713 42.059 -0.007 0.000 1.098 8 L HN 0.242 nan 8.230 nan 0.000 0.456 9 N N 0.337 119.040 118.700 0.005 0.000 2.504 9 N HA 0.114 4.854 4.740 -0.000 0.000 0.280 9 N C 0.455 175.977 175.510 0.019 0.000 1.052 9 N CA -0.329 52.726 53.050 0.010 0.000 0.887 9 N CB 1.590 40.082 38.487 0.008 0.000 1.323 9 N HN -0.089 nan 8.380 nan 0.000 0.509 10 I N 3.720 124.301 120.570 0.018 0.000 2.248 10 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 10 I C 2.010 178.145 176.117 0.029 0.000 1.107 10 I CA 1.419 62.733 61.300 0.024 0.000 1.373 10 I CB 0.156 38.167 38.000 0.018 0.000 1.055 10 I HN 0.481 nan 8.210 nan 0.000 0.418 11 R N 0.045 120.559 120.500 0.024 0.000 2.073 11 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 11 R C 2.336 178.658 176.300 0.036 0.000 1.134 11 R CA 1.726 57.841 56.100 0.025 0.000 0.952 11 R CB -1.314 28.997 30.300 0.018 0.000 0.850 11 R HN 0.390 nan 8.270 nan 0.000 0.433 12 S N 1.449 117.172 115.700 0.039 0.000 2.387 12 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 12 S C 1.910 176.567 174.600 0.095 0.000 1.026 12 S CA 0.540 58.772 58.200 0.054 0.000 0.972 12 S CB -0.230 62.991 63.200 0.034 0.000 0.814 12 S HN 0.100 nan 8.310 nan 0.000 0.477 13 L N 2.387 123.661 121.223 0.085 0.000 2.046 13 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 13 L C 2.377 179.336 176.870 0.147 0.000 1.077 13 L CA 1.692 56.614 54.840 0.137 0.000 0.747 13 L CB -0.601 41.511 42.059 0.089 0.000 0.896 13 L HN 0.138 nan 8.230 nan 0.000 0.432 14 R N -0.635 119.912 120.500 0.078 0.000 2.073 14 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 14 R C 2.097 178.414 176.300 0.027 0.000 1.134 14 R CA 1.498 57.623 56.100 0.041 0.000 0.952 14 R CB -0.405 29.911 30.300 0.026 0.000 0.850 14 R HN 0.507 nan 8.270 nan 0.000 0.433 15 A N 0.219 123.067 122.820 0.047 0.000 1.877 15 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 15 A C 2.051 179.657 177.584 0.036 0.000 1.186 15 A CA 1.498 53.557 52.037 0.036 0.000 0.620 15 A CB -0.987 18.042 19.000 0.049 0.000 0.822 15 A HN 0.622 nan 8.150 nan 0.000 0.443 16 Y N 0.808 121.108 120.300 -0.000 0.000 2.224 16 Y HA -0.057 4.493 4.550 -0.000 0.000 0.289 16 Y C 2.451 178.351 175.900 -0.000 0.000 1.146 16 Y CA 1.092 59.192 58.100 -0.000 0.000 1.182 16 Y CB -0.635 37.825 38.460 -0.000 0.000 0.983 16 Y HN 0.284 nan 8.280 nan 0.000 0.524 17 A N 1.254 123.872 122.820 -0.335 0.000 2.076 17 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 17 A C 2.166 179.577 177.584 -0.288 0.000 1.160 17 A CA 1.514 53.339 52.037 -0.354 0.000 0.653 17 A CB -0.556 18.389 19.000 -0.092 0.000 0.801 17 A HN 0.468 nan 8.150 nan 0.000 0.455 18 R N 0.416 120.793 120.500 -0.205 0.000 2.193 18 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 18 R C 1.587 177.791 176.300 -0.160 0.000 1.110 18 R CA 1.453 57.471 56.100 -0.137 0.000 0.988 18 R CB -0.652 29.598 30.300 -0.083 0.000 0.871 18 R HN 0.968 nan 8.270 nan 0.000 0.458 19 E N 0.236 120.288 120.200 -0.247 0.000 2.463 19 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 19 E C 0.058 176.548 176.600 -0.184 0.000 1.083 19 E CA 0.144 56.427 56.400 -0.194 0.000 0.872 19 E CB 0.071 29.662 29.700 -0.182 0.000 0.966 19 E HN 0.137 nan 8.360 nan 0.000 0.491 20 L N 0.876 121.981 121.223 -0.197 0.000 2.350 20 L HA 0.411 4.751 4.340 -0.000 0.000 0.260 20 L C 0.188 177.004 176.870 -0.089 0.000 1.015 20 L CA -1.186 53.572 54.840 -0.136 0.000 0.821 20 L CB 2.305 44.266 42.059 -0.163 0.000 1.370 20 L HN 0.066 nan 8.230 nan 0.000 0.416 21 T N -2.768 111.753 114.554 -0.055 0.000 2.881 21 T HA 0.431 4.781 4.350 -0.000 0.000 0.278 21 T C 1.307 175.988 174.700 -0.031 0.000 0.982 21 T CA -0.733 61.344 62.100 -0.039 0.000 0.989 21 T CB 1.245 70.098 68.868 -0.026 0.000 1.058 21 T HN 0.447 nan 8.240 nan 0.000 0.529 22 I N 0.353 120.909 120.570 -0.024 0.000 2.361 22 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 22 I C 2.437 178.548 176.117 -0.010 0.000 1.133 22 I CA 1.407 62.697 61.300 -0.016 0.000 1.413 22 I CB -0.511 37.481 38.000 -0.013 0.000 1.073 22 I HN 0.692 nan 8.210 nan 0.000 0.424 23 E N 0.909 121.104 120.200 -0.009 0.000 2.072 23 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 23 E C 2.189 178.788 176.600 -0.002 0.000 0.985 23 E CA 1.045 57.443 56.400 -0.004 0.000 0.801 23 E CB -0.219 29.479 29.700 -0.004 0.000 0.750 23 E HN 0.502 nan 8.360 nan 0.000 0.452 24 Q N 0.130 119.927 119.800 -0.005 0.000 2.124 24 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 24 Q C 2.228 178.233 176.000 0.008 0.000 0.977 24 Q CA 0.987 56.791 55.803 0.001 0.000 0.850 24 Q CB -0.188 28.546 28.738 -0.006 0.000 0.901 24 Q HN 0.287 nan 8.270 nan 0.000 0.429 25 L N 0.712 121.935 121.223 0.000 0.000 2.083 25 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 25 L C 2.234 179.113 176.870 0.015 0.000 1.083 25 L CA 1.051 55.897 54.840 0.010 0.000 0.752 25 L CB -0.388 41.669 42.059 -0.003 0.000 0.899 25 L HN 0.257 nan 8.230 nan 0.000 0.433 26 E N -0.189 120.016 120.200 0.009 0.000 2.152 26 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 26 E C 1.982 178.589 176.600 0.012 0.000 0.983 26 E CA 0.772 57.178 56.400 0.009 0.000 0.818 26 E CB 0.065 29.768 29.700 0.005 0.000 0.758 26 E HN 0.495 nan 8.360 nan 0.000 0.467 27 E N 0.626 120.834 120.200 0.013 0.000 2.072 27 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 27 E C 2.035 178.648 176.600 0.020 0.000 0.982 27 E CA 0.739 57.148 56.400 0.015 0.000 0.803 27 E CB 0.038 29.746 29.700 0.014 0.000 0.755 27 E HN 0.153 nan 8.360 nan 0.000 0.453 28 A N 1.020 123.857 122.820 0.029 0.000 1.933 28 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 28 A C 2.070 179.672 177.584 0.030 0.000 1.175 28 A CA 0.924 52.984 52.037 0.038 0.000 0.628 28 A CB -0.476 18.562 19.000 0.063 0.000 0.814 28 A HN 0.313 nan 8.150 nan 0.000 0.444 29 L N 0.150 121.388 121.223 0.026 0.000 2.056 29 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 29 L C 1.657 178.536 176.870 0.015 0.000 1.078 29 L CA 2.270 57.122 54.840 0.020 0.000 0.749 29 L CB -0.719 41.351 42.059 0.018 0.000 0.901 29 L HN 0.343 nan 8.230 nan 0.000 0.433 30 D N -0.423 119.984 120.400 0.013 0.000 2.117 30 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 30 D C 2.140 178.446 176.300 0.010 0.000 0.987 30 D CA 1.232 55.238 54.000 0.010 0.000 0.829 30 D CB 0.012 40.817 40.800 0.009 0.000 0.961 30 D HN 0.368 nan 8.370 nan 0.000 0.460 31 K N 0.172 120.580 120.400 0.012 0.000 2.002 31 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 31 K C 2.079 178.684 176.600 0.009 0.000 1.048 31 K CA 0.490 56.783 56.287 0.011 0.000 0.930 31 K CB -0.317 32.191 32.500 0.013 0.000 0.714 31 K HN 0.006 nan 8.250 nan 0.000 0.438 32 L N 1.615 122.845 121.223 0.011 0.000 2.042 32 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 32 L C 1.984 178.858 176.870 0.007 0.000 1.076 32 L CA 1.964 56.809 54.840 0.009 0.000 0.749 32 L CB -0.902 41.163 42.059 0.012 0.000 0.893 32 L HN 0.177 nan 8.230 nan 0.000 0.432 33 T N -1.199 113.360 114.554 0.008 0.000 2.788 33 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 33 T C 1.713 176.416 174.700 0.005 0.000 1.044 33 T CA 1.866 63.970 62.100 0.006 0.000 1.139 33 T CB -0.446 68.426 68.868 0.007 0.000 0.867 33 T HN 0.459 nan 8.240 nan 0.000 0.454 34 T N 1.776 116.333 114.554 0.005 0.000 2.708 34 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 34 T C 2.188 176.889 174.700 0.003 0.000 1.037 34 T CA 0.902 63.004 62.100 0.004 0.000 1.146 34 T CB -0.575 68.296 68.868 0.004 0.000 0.865 34 T HN 0.140 nan 8.240 nan 0.000 0.435 35 V N 1.245 121.160 119.914 0.002 0.000 2.255 35 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 35 V C 2.693 178.788 176.094 0.001 0.000 1.051 35 V CA 1.434 63.734 62.300 0.001 0.000 1.018 35 V CB -0.731 31.092 31.823 0.000 0.000 0.641 35 V HN 0.302 nan 8.190 nan 0.000 0.445 36 V N -0.448 119.467 119.914 0.001 0.000 2.324 36 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 36 V C 2.590 178.684 176.094 0.001 0.000 1.060 36 V CA 1.978 64.278 62.300 0.001 0.000 1.042 36 V CB -0.666 31.158 31.823 0.002 0.000 0.650 36 V HN 0.553 nan 8.190 nan 0.000 0.450 37 Q N -0.376 119.425 119.800 0.002 0.000 2.167 37 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 37 Q C 2.199 178.199 176.000 0.001 0.000 0.970 37 Q CA 1.424 57.228 55.803 0.001 0.000 0.855 37 Q CB -0.215 28.524 28.738 0.002 0.000 0.911 37 Q HN 0.736 nan 8.270 nan 0.000 0.438 38 E N -0.126 120.075 120.200 0.001 0.000 2.208 38 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 38 E C 1.900 178.500 176.600 0.000 0.000 0.988 38 E CA 0.192 56.593 56.400 0.001 0.000 0.828 38 E CB 0.158 29.858 29.700 0.000 0.000 0.763 38 E HN 0.059 nan 8.360 nan 0.000 0.478 39 R N 0.736 121.235 120.500 -0.000 0.000 2.240 39 R HA 0.052 4.392 4.340 -0.000 0.000 0.203 39 R C 1.680 177.980 176.300 -0.000 0.000 1.011 39 R CA 0.518 56.618 56.100 -0.001 0.000 1.007 39 R CB 0.207 30.506 30.300 -0.001 0.000 0.911 39 R HN 0.102 nan 8.270 nan 0.000 0.468 40 K N 0.195 120.595 120.400 0.000 0.000 2.128 40 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 40 K C 1.737 178.337 176.600 0.000 0.000 1.050 40 K CA 0.385 56.672 56.287 0.000 0.000 0.966 40 K CB 0.088 32.588 32.500 0.000 0.000 0.759 40 K HN 0.181 nan 8.250 nan 0.000 0.454 41 E N 1.213 121.414 120.200 0.000 0.000 2.204 41 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 41 E C 1.666 178.266 176.600 0.000 0.000 0.990 41 E CA 0.918 57.318 56.400 0.000 0.000 0.821 41 E CB 0.105 29.806 29.700 0.000 0.000 0.750 41 E HN 0.233 nan 8.360 nan 0.000 0.477 42 A N 0.993 123.813 122.820 -0.000 0.000 1.975 42 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 42 A C 1.819 179.403 177.584 -0.000 0.000 1.170 42 A CA 0.727 52.764 52.037 -0.000 0.000 0.656 42 A CB -0.111 18.889 19.000 -0.001 0.000 0.821 42 A HN 0.222 nan 8.150 nan 0.000 0.449 43 E N -0.130 120.070 120.200 -0.000 0.000 2.299 43 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 43 E C 2.004 178.604 176.600 -0.000 0.000 0.998 43 E CA 0.756 57.156 56.400 -0.001 0.000 0.851 43 E CB -0.088 29.611 29.700 -0.001 0.000 0.795 43 E HN 0.591 nan 8.360 nan 0.000 0.492 44 A N 1.384 124.204 122.820 -0.000 0.000 2.021 44 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 44 A C 1.742 179.326 177.584 -0.000 0.000 1.163 44 A CA 0.573 52.610 52.037 -0.000 0.000 0.676 44 A CB 0.123 19.123 19.000 0.000 0.000 0.818 44 A HN -0.049 nan 8.150 nan 0.000 0.453 45 E N 0.389 120.589 120.200 -0.000 0.000 2.494 45 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 45 E C 0.274 176.874 176.600 -0.000 0.000 1.074 45 E CA 0.195 56.595 56.400 -0.000 0.000 0.867 45 E CB 0.110 29.810 29.700 -0.000 0.000 0.924 45 E HN 0.768 nan 8.360 nan 0.000 0.502 46 E N 0.000 120.200 120.200 -0.000 0.000 2.725 46 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 46 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 46 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 46 E HN 0.000 nan 8.360 nan 0.000 0.440