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 3oi5_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 0.000 176.601 176.600 0.002 0.000 1.382 12 E CA 0.000 56.401 56.400 0.002 0.000 0.976 12 E CB 0.000 29.701 29.700 0.002 0.000 0.812 13 A N 2.941 125.763 122.820 0.002 0.000 2.084 13 A HA -0.199 4.121 4.320 0.000 0.000 0.221 13 A C 2.233 179.819 177.584 0.003 0.000 1.161 13 A CA 1.951 53.989 52.037 0.002 0.000 0.653 13 A CB -0.915 18.086 19.000 0.002 0.000 0.802 13 A HN 0.373 nan 8.150 nan 0.000 0.457 14 R N 1.282 121.783 120.500 0.003 0.000 2.062 14 R HA -0.110 4.230 4.340 0.000 0.000 0.231 14 R C 1.046 177.348 176.300 0.004 0.000 1.136 14 R CA 1.507 57.609 56.100 0.003 0.000 0.948 14 R CB -0.871 29.431 30.300 0.003 0.000 0.845 14 R HN 0.501 nan 8.270 nan 0.000 0.430 15 K N 1.648 122.050 120.400 0.004 0.000 2.550 15 K HA -0.086 4.234 4.320 0.000 0.000 0.280 15 K C 0.431 177.033 176.600 0.004 0.000 0.987 15 K CA 0.982 57.272 56.287 0.004 0.000 1.048 15 K CB 0.489 32.991 32.500 0.004 0.000 0.879 15 K HN 0.349 nan 8.250 nan 0.000 0.491 16 L N 2.323 123.548 121.223 0.005 0.000 2.051 16 L HA -0.285 4.055 4.340 0.000 0.000 0.491 16 L C 1.508 178.381 176.870 0.006 0.000 0.713 16 L CA 2.183 57.026 54.840 0.005 0.000 3.279 16 L CB -1.920 40.141 42.059 0.004 0.000 0.624 16 L HN 0.844 nan 8.230 nan 0.000 0.785 17 S N 0.184 115.887 115.700 0.006 0.000 2.400 17 S HA -0.019 4.451 4.470 0.000 0.000 0.232 17 S C -0.871 173.734 174.600 0.008 0.000 1.025 17 S CA 1.784 59.987 58.200 0.007 0.000 0.993 17 S CB -0.559 62.644 63.200 0.006 0.000 0.808 17 S HN 0.618 nan 8.310 nan 0.000 0.478 18 P HA 0.037 nan 4.420 nan 0.000 0.214 18 P C 1.654 178.959 177.300 0.009 0.000 1.162 18 P CA 0.667 63.772 63.100 0.009 0.000 0.871 18 P CB -0.242 31.463 31.700 0.008 0.000 0.783 19 V N 0.733 120.651 119.914 0.007 0.000 2.311 19 V HA -0.333 3.787 4.120 0.000 0.000 0.256 19 V C 2.278 178.377 176.094 0.008 0.000 1.077 19 V CA 2.113 64.417 62.300 0.006 0.000 1.067 19 V CB -1.318 30.508 31.823 0.005 0.000 0.659 19 V HN 0.226 nan 8.190 nan 0.000 0.451 20 E N -0.146 120.059 120.200 0.009 0.000 2.008 20 E HA -0.146 4.204 4.350 0.000 0.000 0.191 20 E C 2.237 178.845 176.600 0.013 0.000 0.986 20 E CA 1.281 57.687 56.400 0.010 0.000 0.807 20 E CB -0.298 29.408 29.700 0.010 0.000 0.766 20 E HN 0.479 nan 8.360 nan 0.000 0.450 21 L N 1.238 122.469 121.223 0.014 0.000 2.129 21 L HA -0.238 4.102 4.340 0.000 0.000 0.212 21 L C 2.485 179.365 176.870 0.018 0.000 1.087 21 L CA 0.978 55.828 54.840 0.018 0.000 0.757 21 L CB -0.351 41.719 42.059 0.018 0.000 0.896 21 L HN 0.101 nan 8.230 nan 0.000 0.434 22 E N 0.617 120.825 120.200 0.014 0.000 2.013 22 E HA -0.284 4.066 4.350 0.000 0.000 0.202 22 E C 2.119 178.725 176.600 0.010 0.000 1.018 22 E CA 1.661 58.067 56.400 0.010 0.000 0.834 22 E CB -0.147 29.557 29.700 0.007 0.000 0.770 22 E HN 0.234 nan 8.360 nan 0.000 0.459 23 K N -0.275 120.131 120.400 0.010 0.000 2.059 23 K HA -0.246 4.074 4.320 0.000 0.000 0.212 23 K C 2.172 178.782 176.600 0.017 0.000 1.050 23 K CA 1.664 57.958 56.287 0.011 0.000 0.927 23 K CB -0.434 32.073 32.500 0.011 0.000 0.714 23 K HN 0.079 nan 8.250 nan 0.000 0.447 24 L N 0.344 121.581 121.223 0.022 0.000 1.971 24 L HA -0.233 4.107 4.340 0.000 0.000 0.215 24 L C 2.363 179.256 176.870 0.038 0.000 1.072 24 L CA 1.790 56.650 54.840 0.034 0.000 0.758 24 L CB -0.794 41.286 42.059 0.036 0.000 0.889 24 L HN 0.217 nan 8.230 nan 0.000 0.433 25 V N -0.549 119.382 119.914 0.029 0.000 2.392 25 V HA -0.299 3.821 4.120 0.000 0.000 0.249 25 V C 2.730 178.819 176.094 -0.008 0.000 1.059 25 V CA 1.644 63.953 62.300 0.016 0.000 1.051 25 V CB -0.464 31.365 31.823 0.011 0.000 0.658 25 V HN 0.489 nan 8.190 nan 0.000 0.455 26 R N 0.299 120.797 120.500 -0.004 0.000 2.115 26 R HA -0.060 4.280 4.340 0.000 0.000 0.230 26 R C 2.116 178.409 176.300 -0.011 0.000 1.111 26 R CA 1.560 57.652 56.100 -0.014 0.000 0.976 26 R CB -0.867 29.428 30.300 -0.007 0.000 0.870 26 R HN 0.695 nan 8.270 nan 0.000 0.445 27 E N 0.422 120.627 120.200 0.009 0.000 2.015 27 E HA -0.151 4.199 4.350 0.000 0.000 0.191 27 E C 1.759 178.374 176.600 0.024 0.000 0.991 27 E CA 0.979 57.394 56.400 0.025 0.000 0.802 27 E CB -0.025 29.702 29.700 0.044 0.000 0.759 27 E HN -0.048 nan 8.360 nan 0.000 0.447 28 K N 1.339 121.762 120.400 0.037 0.000 2.228 28 K HA -0.178 4.143 4.320 0.000 0.000 0.205 28 K C 1.720 178.174 176.600 -0.242 0.000 1.045 28 K CA 1.250 57.546 56.287 0.016 0.000 0.931 28 K CB -0.090 32.445 32.500 0.058 0.000 0.727 28 K HN 0.015 nan 8.250 nan 0.000 0.458 29 K N 0.032 120.338 120.400 -0.156 0.000 1.965 29 K HA -0.107 4.213 4.320 0.000 0.000 0.214 29 K C 1.939 178.445 176.600 -0.156 0.000 1.046 29 K CA 1.605 57.782 56.287 -0.183 0.000 0.944 29 K CB -0.156 32.281 32.500 -0.106 0.000 0.726 29 K HN 0.092 nan 8.250 nan 0.000 0.441 30 R N 1.316 121.772 120.500 -0.074 0.000 2.105 30 R HA -0.171 4.169 4.340 0.000 0.000 0.239 30 R C 1.975 178.271 176.300 -0.008 0.000 1.135 30 R CA 1.573 57.651 56.100 -0.037 0.000 0.967 30 R CB -0.783 29.511 30.300 -0.010 0.000 0.861 30 R HN 0.288 nan 8.270 nan 0.000 0.442 31 E N 0.956 121.172 120.200 0.026 0.000 2.147 31 E HA -0.179 4.171 4.350 0.000 0.000 0.199 31 E C 1.382 178.092 176.600 0.183 0.000 1.005 31 E CA 1.034 57.533 56.400 0.166 0.000 0.810 31 E CB -0.124 29.778 29.700 0.337 0.000 0.736 31 E HN 0.207 nan 8.360 nan 0.000 0.460 32 L N -0.897 120.251 121.223 -0.125 0.000 2.226 32 L HA 0.114 4.454 4.340 0.000 0.000 0.218 32 L C 1.245 178.083 176.870 -0.053 0.000 1.162 32 L CA 1.117 55.864 54.840 -0.155 0.000 2.417 32 L CB -1.052 40.728 42.059 -0.464 0.000 2.139 32 L HN 0.357 nan 8.230 nan 0.000 1.037 33 M N -0.389 119.160 119.600 -0.086 0.000 7.319 33 M HA -0.286 4.194 4.480 0.000 0.000 0.337 33 M C 0.295 176.590 176.300 -0.008 0.000 0.480 33 M CA 1.876 57.152 55.300 -0.041 0.000 1.311 33 M CB -2.023 30.559 32.600 -0.030 0.000 0.421 33 M HN 0.722 nan 8.290 nan 0.000 0.957 34 E N 4.238 124.441 120.200 0.005 0.000 2.752 34 E HA 0.007 4.357 4.350 0.000 0.000 0.241 34 E C 0.206 176.831 176.600 0.041 0.000 1.016 34 E CA 0.478 56.890 56.400 0.019 0.000 0.952 34 E CB -0.808 28.903 29.700 0.019 0.000 0.921 34 E HN 0.796 nan 8.360 nan 0.000 0.515 35 L N 1.935 123.184 121.223 0.043 0.000 6.800 35 L HA -0.030 4.310 4.340 0.000 0.000 0.258 35 L C 0.866 177.791 176.870 0.091 0.000 1.701 35 L CA 0.479 55.362 54.840 0.070 0.000 0.700 35 L CB -0.614 41.477 42.059 0.054 0.000 1.416 35 L HN 0.239 nan 8.230 nan 0.000 0.326 36 R N 1.247 121.815 120.500 0.114 0.000 3.179 36 R HA 0.247 4.587 4.340 0.000 0.000 0.317 36 R C -1.077 175.335 176.300 0.186 0.000 1.331 36 R CA -0.170 55.996 56.100 0.110 0.000 1.184 36 R CB 0.023 30.373 30.300 0.083 0.000 1.408 36 R HN 0.559 nan 8.270 nan 0.000 0.598 37 F N 0.235 120.187 119.950 0.003 0.000 3.167 37 F HA 0.176 4.703 4.527 0.000 0.000 0.389 37 F C 0.682 176.484 175.800 0.004 0.000 1.233 37 F CA -0.378 57.624 58.000 0.004 0.000 1.238 37 F CB 0.965 39.967 39.000 0.004 0.000 1.971 37 F HN 0.002 nan 8.300 nan 0.000 0.651 38 Q N 2.494 122.244 119.800 -0.083 0.000 2.230 38 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 38 Q C 1.283 177.233 176.000 -0.084 0.000 0.963 38 Q CA 0.867 56.646 55.803 -0.041 0.000 0.866 38 Q CB 0.210 28.915 28.738 -0.055 0.000 0.931 38 Q HN 0.547 nan 8.270 nan 0.000 0.452 39 A N 1.436 124.065 122.820 -0.318 0.000 3.135 39 A HA 0.181 4.501 4.320 0.000 0.000 0.253 39 A C 1.468 179.031 177.584 -0.034 0.000 1.638 39 A CA -0.035 51.849 52.037 -0.255 0.000 1.295 39 A CB -0.478 18.305 19.000 -0.361 0.000 1.106 39 A HN 0.339 nan 8.150 nan 0.000 0.648 40 S N 1.417 117.266 115.700 0.249 0.000 2.398 40 S HA -0.202 4.268 4.470 0.000 0.000 0.220 40 S C 1.769 176.566 174.600 0.328 0.000 1.038 40 S CA 1.519 60.002 58.200 0.472 0.000 1.080 40 S CB -0.515 62.829 63.200 0.240 0.000 1.039 40 S HN 0.414 nan 8.310 nan 0.000 0.419 41 I N 2.950 123.622 120.570 0.170 0.000 2.045 41 I HA -0.084 4.086 4.170 0.000 0.000 0.233 41 I C 3.033 179.227 176.117 0.127 0.000 1.048 41 I CA 1.679 63.055 61.300 0.127 0.000 1.313 41 I CB -2.547 35.503 38.000 0.084 0.000 1.043 41 I HN 0.561 nan 8.210 nan 0.000 0.393 42 G N 0.702 109.550 108.800 0.081 0.000 2.884 42 G HA2 -0.341 3.619 3.960 0.000 0.000 0.262 42 G HA3 -0.341 3.619 3.960 0.000 0.000 0.262 42 G C 1.274 176.220 174.900 0.076 0.000 1.107 42 G CA 1.270 46.399 45.100 0.048 0.000 0.739 42 G HN 0.610 nan 8.290 nan 0.000 0.663 43 Q N -0.760 119.120 119.800 0.134 0.000 2.175 43 Q HA 0.394 4.734 4.340 0.000 0.000 0.225 43 Q C 1.195 177.363 176.000 0.280 0.000 0.837 43 Q CA -0.438 55.479 55.803 0.189 0.000 1.032 43 Q CB 0.658 29.487 28.738 0.151 0.000 1.137 43 Q HN 0.360 nan 8.270 nan 0.000 0.483 44 L N -0.792 120.568 121.223 0.228 0.000 2.653 44 L HA 0.250 4.590 4.340 0.000 0.000 0.230 44 L C 0.861 177.787 176.870 0.094 0.000 1.055 44 L CA 1.002 55.918 54.840 0.127 0.000 0.880 44 L CB 0.569 42.653 42.059 0.041 0.000 1.195 44 L HN -0.137 nan 8.230 nan 0.000 0.492 45 S N 1.000 116.775 115.700 0.124 0.000 3.864 45 S HA 0.037 4.507 4.470 0.000 0.000 0.202 45 S C 1.241 175.927 174.600 0.142 0.000 1.402 45 S CA -0.051 58.258 58.200 0.181 0.000 1.072 45 S CB -0.191 63.181 63.200 0.288 0.000 1.383 45 S HN 0.431 nan 8.310 nan 0.000 0.458 46 Q N 2.796 122.661 119.800 0.107 0.000 2.141 46 Q HA -0.106 4.234 4.340 0.000 0.000 0.194 46 Q C 1.797 177.842 176.000 0.075 0.000 0.975 46 Q CA 1.460 57.307 55.803 0.073 0.000 0.834 46 Q CB -0.611 28.169 28.738 0.070 0.000 0.916 46 Q HN 0.716 nan 8.270 nan 0.000 0.484 47 N N -0.276 118.468 118.700 0.074 0.000 2.202 47 N HA -0.332 4.408 4.740 0.000 0.000 0.197 47 N C 1.524 177.102 175.510 0.114 0.000 0.995 47 N CA 1.822 54.913 53.050 0.068 0.000 0.894 47 N CB -0.767 37.747 38.487 0.046 0.000 1.010 47 N HN 0.496 nan 8.380 nan 0.000 0.453 48 H N -0.597 118.479 119.070 0.010 0.000 2.612 48 H HA 0.115 4.671 4.556 0.000 0.000 0.285 48 H C 0.236 175.569 175.328 0.009 0.000 1.066 48 H CA -0.213 55.840 56.048 0.008 0.000 1.180 48 H CB 0.176 29.944 29.762 0.011 0.000 1.312 48 H HN 0.122 nan 8.280 nan 0.000 0.606 49 K N -0.440 119.992 120.400 0.052 0.000 2.501 49 K HA 0.075 4.395 4.320 0.000 0.000 0.305 49 K C -0.277 176.326 176.600 0.004 0.000 2.273 49 K CA 0.006 56.277 56.287 -0.026 0.000 1.183 49 K CB -0.328 32.123 32.500 -0.081 0.000 3.258 49 K HN 0.167 nan 8.250 nan 0.000 0.834 50 I N 3.768 124.339 120.570 0.001 0.000 3.085 50 I HA -0.035 4.135 4.170 0.000 0.000 0.302 50 I C 0.482 176.612 176.117 0.022 0.000 1.234 50 I CA 0.534 61.840 61.300 0.011 0.000 1.396 50 I CB -0.690 37.318 38.000 0.013 0.000 1.385 50 I HN 0.370 nan 8.210 nan 0.000 0.533 51 R N 5.014 125.526 120.500 0.020 0.000 1.144 51 R HA -0.163 4.177 4.340 0.000 0.000 0.425 51 R C -0.017 176.301 176.300 0.031 0.000 1.320 51 R CA 0.796 56.910 56.100 0.024 0.000 0.888 51 R CB -0.403 29.914 30.300 0.028 0.000 2.911 51 R HN 1.136 nan 8.270 nan 0.000 0.510 52 D N 1.376 121.792 120.400 0.026 0.000 4.403 52 D HA -0.283 4.357 4.640 0.000 0.000 0.167 52 D C -0.210 176.104 176.300 0.024 0.000 0.866 52 D CA 1.565 55.584 54.000 0.031 0.000 1.992 52 D CB -1.102 39.731 40.800 0.055 0.000 1.101 52 D HN 0.498 nan 8.370 nan 0.000 0.454 53 L N 3.081 124.317 121.223 0.023 0.000 2.601 53 L HA 0.172 4.512 4.340 0.000 0.000 0.277 53 L C 0.872 177.745 176.870 0.005 0.000 1.219 53 L CA 1.792 56.636 54.840 0.006 0.000 0.915 53 L CB -0.337 41.714 42.059 -0.014 0.000 1.160 53 L HN 0.512 nan 8.230 nan 0.000 0.494 54 K N 2.680 123.083 120.400 0.004 0.000 3.016 54 K HA -0.279 4.041 4.320 0.000 0.000 0.262 54 K C 0.731 177.335 176.600 0.007 0.000 1.043 54 K CA 1.340 57.629 56.287 0.004 0.000 0.761 54 K CB -0.940 31.561 32.500 0.001 0.000 1.230 54 K HN 0.732 nan 8.250 nan 0.000 0.485 55 R N 1.120 121.626 120.500 0.010 0.000 2.552 55 R HA 0.034 4.374 4.340 0.000 0.000 0.314 55 R C -0.254 176.051 176.300 0.009 0.000 1.041 55 R CA -0.153 55.953 56.100 0.010 0.000 1.076 55 R CB 0.480 30.787 30.300 0.012 0.000 1.290 55 R HN 0.063 nan 8.270 nan 0.000 0.563 56 Q N 1.552 121.356 119.800 0.007 0.000 2.963 56 Q HA 0.097 4.437 4.340 0.000 0.000 0.262 56 Q C -0.470 175.533 176.000 0.004 0.000 1.318 56 Q CA -0.373 55.433 55.803 0.006 0.000 1.089 56 Q CB 0.500 29.241 28.738 0.005 0.000 1.424 56 Q HN 0.302 nan 8.270 nan 0.000 0.560 57 I N 0.139 120.712 120.570 0.004 0.000 2.379 57 I HA 0.333 4.503 4.170 0.000 0.000 0.290 57 I C -0.391 175.728 176.117 0.003 0.000 1.063 57 I CA -0.589 60.713 61.300 0.004 0.000 1.351 57 I CB 0.696 38.699 38.000 0.003 0.000 1.410 57 I HN 0.304 nan 8.210 nan 0.000 0.505 58 A N 6.891 129.712 122.820 0.003 0.000 2.354 58 A HA 0.481 4.801 4.320 0.000 0.000 0.281 58 A C 0.320 177.905 177.584 0.002 0.000 1.174 58 A CA -0.654 51.385 52.037 0.003 0.000 0.828 58 A CB -0.011 18.990 19.000 0.002 0.000 1.099 58 A HN 0.702 nan 8.150 nan 0.000 0.516 59 R N 1.893 122.394 120.500 0.002 0.000 2.435 59 R HA 0.143 4.483 4.340 0.000 0.000 0.325 59 R C -0.206 176.095 176.300 0.002 0.000 1.149 59 R CA -0.410 55.691 56.100 0.002 0.000 0.995 59 R CB -0.970 29.331 30.300 0.002 0.000 1.008 59 R HN 0.676 nan 8.270 nan 0.000 0.470 60 L N 4.109 125.332 121.223 0.002 0.000 2.490 60 L HA 0.060 4.400 4.340 0.000 0.000 0.274 60 L C 0.303 177.173 176.870 0.001 0.000 1.201 60 L CA 0.562 55.403 54.840 0.001 0.000 0.869 60 L CB 0.142 42.201 42.059 0.001 0.000 1.123 60 L HN 0.758 nan 8.230 nan 0.000 0.484 61 L N 3.735 124.958 121.223 0.001 0.000 3.597 61 L HA -0.250 4.090 4.340 0.000 0.000 0.440 61 L C 0.144 177.015 176.870 0.001 0.000 1.277 61 L CA 0.712 55.553 54.840 0.001 0.000 0.852 61 L CB -2.881 39.178 42.059 0.001 0.000 1.708 61 L HN 1.154 nan 8.230 nan 0.000 0.885 62 T N 0.000 114.555 114.554 0.001 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