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 3oi3_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 2.953 125.775 122.820 0.002 0.000 2.084 13 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 13 A C 2.232 179.818 177.584 0.003 0.000 1.161 13 A CA 1.957 53.995 52.037 0.002 0.000 0.653 13 A CB -0.923 18.078 19.000 0.002 0.000 0.802 13 A HN 0.374 nan 8.150 nan 0.000 0.457 14 R N 1.280 121.782 120.500 0.003 0.000 2.066 14 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 14 R C 1.041 177.343 176.300 0.004 0.000 1.131 14 R CA 1.513 57.615 56.100 0.004 0.000 0.955 14 R CB -0.869 29.433 30.300 0.003 0.000 0.851 14 R HN 0.499 nan 8.270 nan 0.000 0.432 15 K N 1.671 122.073 120.400 0.004 0.000 2.550 15 K HA -0.090 4.230 4.320 -0.000 0.000 0.280 15 K C 0.414 177.017 176.600 0.004 0.000 0.987 15 K CA 1.000 57.290 56.287 0.004 0.000 1.048 15 K CB 0.470 32.973 32.500 0.004 0.000 0.879 15 K HN 0.355 nan 8.250 nan 0.000 0.491 16 L N 2.389 123.615 121.223 0.005 0.000 1.988 16 L HA -0.281 4.059 4.340 -0.000 0.000 0.496 16 L C 1.483 178.356 176.870 0.006 0.000 0.715 16 L CA 2.147 56.990 54.840 0.005 0.000 3.243 16 L CB -1.899 40.162 42.059 0.004 0.000 0.660 16 L HN 0.833 nan 8.230 nan 0.000 0.775 17 S N 0.166 115.870 115.700 0.006 0.000 2.400 17 S HA -0.009 4.461 4.470 -0.000 0.000 0.232 17 S C -0.875 173.730 174.600 0.008 0.000 1.025 17 S CA 1.729 59.933 58.200 0.007 0.000 0.993 17 S CB -0.545 62.659 63.200 0.006 0.000 0.808 17 S HN 0.612 nan 8.310 nan 0.000 0.478 18 P HA 0.030 nan 4.420 nan 0.000 0.214 18 P C 1.670 178.976 177.300 0.009 0.000 1.162 18 P CA 0.678 63.783 63.100 0.009 0.000 0.871 18 P CB -0.255 31.450 31.700 0.009 0.000 0.783 19 V N 0.754 120.672 119.914 0.007 0.000 2.280 19 V HA -0.346 3.774 4.120 -0.000 0.000 0.258 19 V C 2.293 178.392 176.094 0.008 0.000 1.081 19 V CA 2.184 64.488 62.300 0.006 0.000 1.070 19 V CB -1.358 30.468 31.823 0.005 0.000 0.666 19 V HN 0.226 nan 8.190 nan 0.000 0.450 20 E N -0.185 120.021 120.200 0.009 0.000 2.006 20 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 20 E C 2.223 178.831 176.600 0.013 0.000 0.993 20 E CA 1.400 57.806 56.400 0.010 0.000 0.808 20 E CB -0.307 29.399 29.700 0.010 0.000 0.764 20 E HN 0.490 nan 8.360 nan 0.000 0.449 21 L N 1.167 122.398 121.223 0.014 0.000 2.187 21 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 21 L C 2.460 179.341 176.870 0.018 0.000 1.100 21 L CA 0.862 55.712 54.840 0.018 0.000 0.765 21 L CB -0.296 41.773 42.059 0.018 0.000 0.904 21 L HN 0.097 nan 8.230 nan 0.000 0.437 22 E N 0.627 120.836 120.200 0.014 0.000 2.021 22 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 22 E C 2.122 178.729 176.600 0.011 0.000 1.015 22 E CA 1.598 58.005 56.400 0.011 0.000 0.824 22 E CB -0.124 29.580 29.700 0.008 0.000 0.762 22 E HN 0.228 nan 8.360 nan 0.000 0.454 23 K N -0.273 120.134 120.400 0.011 0.000 2.059 23 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 23 K C 2.156 178.767 176.600 0.018 0.000 1.050 23 K CA 1.547 57.842 56.287 0.012 0.000 0.927 23 K CB -0.396 32.111 32.500 0.012 0.000 0.714 23 K HN 0.066 nan 8.250 nan 0.000 0.447 24 L N 0.338 121.575 121.223 0.023 0.000 1.956 24 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 24 L C 2.353 179.247 176.870 0.040 0.000 1.073 24 L CA 1.770 56.631 54.840 0.035 0.000 0.762 24 L CB -0.826 41.255 42.059 0.037 0.000 0.889 24 L HN 0.196 nan 8.230 nan 0.000 0.433 25 V N -0.455 119.478 119.914 0.031 0.000 2.332 25 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 25 V C 2.750 178.841 176.094 -0.005 0.000 1.055 25 V CA 1.731 64.042 62.300 0.018 0.000 1.038 25 V CB -0.448 31.383 31.823 0.013 0.000 0.651 25 V HN 0.499 nan 8.190 nan 0.000 0.450 26 R N 0.275 120.774 120.500 -0.002 0.000 2.152 26 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 26 R C 2.097 178.392 176.300 -0.009 0.000 1.117 26 R CA 1.557 57.650 56.100 -0.012 0.000 0.981 26 R CB -0.873 29.423 30.300 -0.006 0.000 0.870 26 R HN 0.702 nan 8.270 nan 0.000 0.451 27 E N 0.417 120.624 120.200 0.011 0.000 2.015 27 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 27 E C 1.749 178.370 176.600 0.034 0.000 0.991 27 E CA 0.908 57.325 56.400 0.028 0.000 0.802 27 E CB -0.030 29.698 29.700 0.046 0.000 0.759 27 E HN -0.053 nan 8.360 nan 0.000 0.447 28 K N 1.397 121.829 120.400 0.053 0.000 2.189 28 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 28 K C 1.716 178.175 176.600 -0.235 0.000 1.046 28 K CA 1.288 57.597 56.287 0.036 0.000 0.928 28 K CB -0.125 32.420 32.500 0.075 0.000 0.720 28 K HN 0.023 nan 8.250 nan 0.000 0.458 29 K N 0.051 120.361 120.400 -0.151 0.000 1.963 29 K HA -0.114 4.206 4.320 -0.000 0.000 0.216 29 K C 1.934 178.442 176.600 -0.153 0.000 1.045 29 K CA 1.660 57.839 56.287 -0.179 0.000 0.954 29 K CB -0.184 32.255 32.500 -0.103 0.000 0.732 29 K HN 0.102 nan 8.250 nan 0.000 0.442 30 R N 1.351 121.809 120.500 -0.070 0.000 2.105 30 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 30 R C 1.975 178.273 176.300 -0.003 0.000 1.135 30 R CA 1.605 57.685 56.100 -0.033 0.000 0.967 30 R CB -0.779 29.516 30.300 -0.008 0.000 0.861 30 R HN 0.307 nan 8.270 nan 0.000 0.442 31 E N 0.934 121.154 120.200 0.033 0.000 2.147 31 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 31 E C 1.378 178.096 176.600 0.198 0.000 1.005 31 E CA 0.991 57.496 56.400 0.175 0.000 0.810 31 E CB -0.113 29.796 29.700 0.348 0.000 0.736 31 E HN 0.208 nan 8.360 nan 0.000 0.460 32 L N -0.862 120.291 121.223 -0.116 0.000 2.226 32 L HA 0.120 4.460 4.340 -0.000 0.000 0.218 32 L C 1.219 178.059 176.870 -0.051 0.000 1.162 32 L CA 1.095 55.843 54.840 -0.153 0.000 2.417 32 L CB -1.029 40.746 42.059 -0.473 0.000 2.139 32 L HN 0.359 nan 8.230 nan 0.000 1.037 33 M N -0.441 119.108 119.600 -0.085 0.000 7.319 33 M HA -0.284 4.196 4.480 -0.000 0.000 0.337 33 M C 0.264 176.560 176.300 -0.007 0.000 0.480 33 M CA 1.875 57.151 55.300 -0.040 0.000 1.311 33 M CB -2.006 30.577 32.600 -0.029 0.000 0.421 33 M HN 0.725 nan 8.290 nan 0.000 0.957 34 E N 4.263 124.467 120.200 0.007 0.000 2.752 34 E HA 0.028 4.378 4.350 -0.000 0.000 0.241 34 E C 0.211 176.836 176.600 0.042 0.000 1.016 34 E CA 0.445 56.857 56.400 0.020 0.000 0.952 34 E CB -0.788 28.924 29.700 0.019 0.000 0.921 34 E HN 0.798 nan 8.360 nan 0.000 0.515 35 L N 1.887 123.137 121.223 0.044 0.000 6.800 35 L HA -0.030 4.310 4.340 -0.000 0.000 0.258 35 L C 0.870 177.794 176.870 0.091 0.000 1.701 35 L CA 0.479 55.361 54.840 0.071 0.000 0.700 35 L CB -0.625 41.466 42.059 0.054 0.000 1.416 35 L HN 0.244 nan 8.230 nan 0.000 0.326 36 R N 1.204 121.772 120.500 0.114 0.000 3.179 36 R HA 0.242 4.582 4.340 -0.000 0.000 0.317 36 R C -1.043 175.365 176.300 0.179 0.000 1.331 36 R CA -0.171 55.993 56.100 0.107 0.000 1.184 36 R CB 0.034 30.382 30.300 0.081 0.000 1.408 36 R HN 0.557 nan 8.270 nan 0.000 0.598 37 F N 0.273 120.225 119.950 0.003 0.000 2.971 37 F HA 0.186 4.713 4.527 -0.000 0.000 0.373 37 F C 0.712 176.514 175.800 0.004 0.000 1.288 37 F CA -0.376 57.626 58.000 0.004 0.000 1.204 37 F CB 0.952 39.955 39.000 0.004 0.000 1.852 37 F HN -0.001 nan 8.300 nan 0.000 0.624 38 Q N 2.387 122.131 119.800 -0.093 0.000 2.230 38 Q HA 0.117 4.457 4.340 -0.000 0.000 0.202 38 Q C 1.271 177.223 176.000 -0.080 0.000 0.963 38 Q CA 0.870 56.648 55.803 -0.042 0.000 0.866 38 Q CB 0.215 28.920 28.738 -0.055 0.000 0.931 38 Q HN 0.543 nan 8.270 nan 0.000 0.452 39 A N 1.371 124.007 122.820 -0.307 0.000 3.202 39 A HA 0.187 4.507 4.320 -0.000 0.000 0.258 39 A C 1.456 179.021 177.584 -0.031 0.000 1.572 39 A CA -0.052 51.842 52.037 -0.238 0.000 1.241 39 A CB -0.450 18.348 19.000 -0.337 0.000 1.127 39 A HN 0.334 nan 8.150 nan 0.000 0.648 40 S N 1.396 117.244 115.700 0.248 0.000 2.398 40 S HA -0.204 4.266 4.470 -0.000 0.000 0.220 40 S C 1.764 176.560 174.600 0.326 0.000 1.038 40 S CA 1.544 60.026 58.200 0.470 0.000 1.080 40 S CB -0.508 62.835 63.200 0.239 0.000 1.039 40 S HN 0.416 nan 8.310 nan 0.000 0.419 41 I N 2.920 123.591 120.570 0.169 0.000 2.072 41 I HA -0.068 4.102 4.170 -0.000 0.000 0.235 41 I C 3.038 179.230 176.117 0.125 0.000 1.058 41 I CA 1.633 63.008 61.300 0.126 0.000 1.320 41 I CB -2.551 35.499 38.000 0.084 0.000 1.047 41 I HN 0.557 nan 8.210 nan 0.000 0.397 42 G N 0.761 109.609 108.800 0.079 0.000 2.884 42 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.262 42 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.262 42 G C 1.267 176.212 174.900 0.074 0.000 1.107 42 G CA 1.243 46.370 45.100 0.046 0.000 0.739 42 G HN 0.605 nan 8.290 nan 0.000 0.663 43 Q N -0.732 119.146 119.800 0.129 0.000 2.175 43 Q HA 0.400 4.740 4.340 -0.000 0.000 0.225 43 Q C 1.136 177.299 176.000 0.272 0.000 0.837 43 Q CA -0.427 55.486 55.803 0.182 0.000 1.032 43 Q CB 0.664 29.488 28.738 0.142 0.000 1.137 43 Q HN 0.365 nan 8.270 nan 0.000 0.483 44 L N -0.902 120.455 121.223 0.222 0.000 2.653 44 L HA 0.264 4.604 4.340 -0.000 0.000 0.230 44 L C 0.803 177.731 176.870 0.095 0.000 1.055 44 L CA 0.967 55.885 54.840 0.130 0.000 0.880 44 L CB 0.594 42.684 42.059 0.051 0.000 1.195 44 L HN -0.150 nan 8.230 nan 0.000 0.492 45 S N 1.103 116.878 115.700 0.125 0.000 4.085 45 S HA 0.047 4.517 4.470 -0.000 0.000 0.189 45 S C 1.197 175.880 174.600 0.139 0.000 1.392 45 S CA -0.030 58.279 58.200 0.182 0.000 0.972 45 S CB -0.188 63.188 63.200 0.292 0.000 1.482 45 S HN 0.436 nan 8.310 nan 0.000 0.446 46 Q N 2.752 122.616 119.800 0.107 0.000 2.252 46 Q HA -0.086 4.254 4.340 -0.000 0.000 0.195 46 Q C 1.784 177.829 176.000 0.075 0.000 0.974 46 Q CA 1.310 57.156 55.803 0.073 0.000 0.846 46 Q CB -0.593 28.187 28.738 0.069 0.000 0.943 46 Q HN 0.721 nan 8.270 nan 0.000 0.516 47 N N -0.239 118.505 118.700 0.074 0.000 2.242 47 N HA -0.329 4.411 4.740 -0.000 0.000 0.193 47 N C 1.511 177.089 175.510 0.114 0.000 1.000 47 N CA 1.756 54.847 53.050 0.069 0.000 0.885 47 N CB -0.755 37.760 38.487 0.047 0.000 0.988 47 N HN 0.485 nan 8.380 nan 0.000 0.444 48 H N -0.503 118.573 119.070 0.010 0.000 2.612 48 H HA 0.100 4.656 4.556 -0.000 0.000 0.285 48 H C 0.210 175.543 175.328 0.009 0.000 1.066 48 H CA -0.187 55.866 56.048 0.008 0.000 1.180 48 H CB 0.165 29.933 29.762 0.011 0.000 1.312 48 H HN 0.126 nan 8.280 nan 0.000 0.606 49 K N -0.506 119.930 120.400 0.060 0.000 2.541 49 K HA 0.061 4.381 4.320 -0.000 0.000 0.306 49 K C -0.334 176.270 176.600 0.007 0.000 2.388 49 K CA 0.031 56.307 56.287 -0.019 0.000 1.243 49 K CB -0.364 32.090 32.500 -0.077 0.000 3.265 49 K HN 0.172 nan 8.250 nan 0.000 0.786 50 I N 3.735 124.306 120.570 0.002 0.000 3.085 50 I HA -0.034 4.136 4.170 -0.000 0.000 0.302 50 I C 0.496 176.627 176.117 0.023 0.000 1.234 50 I CA 0.543 61.849 61.300 0.011 0.000 1.396 50 I CB -0.672 37.336 38.000 0.013 0.000 1.385 50 I HN 0.375 nan 8.210 nan 0.000 0.533 51 R N 5.012 125.524 120.500 0.021 0.000 1.077 51 R HA -0.162 4.178 4.340 -0.000 0.000 0.427 51 R C -0.049 176.270 176.300 0.031 0.000 1.320 51 R CA 0.792 56.906 56.100 0.024 0.000 0.824 51 R CB -0.412 29.905 30.300 0.028 0.000 2.809 51 R HN 1.140 nan 8.270 nan 0.000 0.514 52 D N 1.397 121.813 120.400 0.026 0.000 4.343 52 D HA -0.277 4.363 4.640 -0.000 0.000 0.169 52 D C -0.247 176.068 176.300 0.025 0.000 0.858 52 D CA 1.504 55.523 54.000 0.032 0.000 2.030 52 D CB -1.110 39.724 40.800 0.055 0.000 1.110 52 D HN 0.491 nan 8.370 nan 0.000 0.462 53 L N 3.130 124.368 121.223 0.025 0.000 2.601 53 L HA 0.180 4.520 4.340 -0.000 0.000 0.277 53 L C 0.890 177.763 176.870 0.006 0.000 1.219 53 L CA 1.805 56.650 54.840 0.008 0.000 0.915 53 L CB -0.372 41.680 42.059 -0.011 0.000 1.160 53 L HN 0.518 nan 8.230 nan 0.000 0.494 54 K N 2.650 123.052 120.400 0.005 0.000 3.020 54 K HA -0.279 4.040 4.320 -0.000 0.000 0.266 54 K C 0.751 177.356 176.600 0.008 0.000 1.067 54 K CA 1.356 57.645 56.287 0.004 0.000 0.780 54 K CB -0.941 31.561 32.500 0.002 0.000 1.220 54 K HN 0.734 nan 8.250 nan 0.000 0.483 55 R N 1.133 121.639 120.500 0.010 0.000 2.552 55 R HA 0.034 4.374 4.340 -0.000 0.000 0.314 55 R C -0.259 176.046 176.300 0.009 0.000 1.041 55 R CA -0.152 55.954 56.100 0.010 0.000 1.076 55 R CB 0.479 30.787 30.300 0.013 0.000 1.290 55 R HN 0.061 nan 8.270 nan 0.000 0.563 56 Q N 1.560 121.365 119.800 0.008 0.000 2.963 56 Q HA 0.096 4.436 4.340 -0.000 0.000 0.262 56 Q C -0.454 175.549 176.000 0.005 0.000 1.318 56 Q CA -0.367 55.440 55.803 0.006 0.000 1.089 56 Q CB 0.488 29.230 28.738 0.006 0.000 1.424 56 Q HN 0.303 nan 8.270 nan 0.000 0.560 57 I N 0.061 120.634 120.570 0.005 0.000 2.363 57 I HA 0.331 4.500 4.170 -0.000 0.000 0.292 57 I C -0.357 175.762 176.117 0.004 0.000 1.075 57 I CA -0.601 60.701 61.300 0.004 0.000 1.333 57 I CB 0.697 38.699 38.000 0.004 0.000 1.415 57 I HN 0.303 nan 8.210 nan 0.000 0.502 58 A N 6.880 129.702 122.820 0.003 0.000 2.354 58 A HA 0.454 4.774 4.320 -0.000 0.000 0.281 58 A C 0.353 177.938 177.584 0.002 0.000 1.174 58 A CA -0.626 51.412 52.037 0.003 0.000 0.828 58 A CB -0.071 18.931 19.000 0.002 0.000 1.099 58 A HN 0.705 nan 8.150 nan 0.000 0.516 59 R N 1.930 122.432 120.500 0.002 0.000 2.498 59 R HA 0.133 4.473 4.340 -0.000 0.000 0.334 59 R C -0.190 176.111 176.300 0.002 0.000 1.106 59 R CA -0.402 55.699 56.100 0.002 0.000 0.995 59 R CB -0.955 29.346 30.300 0.002 0.000 0.989 59 R HN 0.677 nan 8.270 nan 0.000 0.455 60 L N 4.210 125.434 121.223 0.002 0.000 2.490 60 L HA 0.059 4.399 4.340 -0.000 0.000 0.274 60 L C 0.303 177.174 176.870 0.001 0.000 1.201 60 L CA 0.567 55.408 54.840 0.001 0.000 0.869 60 L CB 0.137 42.197 42.059 0.001 0.000 1.123 60 L HN 0.760 nan 8.230 nan 0.000 0.484 61 L N 3.756 124.979 121.223 0.001 0.000 3.597 61 L HA -0.252 4.088 4.340 -0.000 0.000 0.440 61 L C 0.153 177.023 176.870 0.001 0.000 1.277 61 L CA 0.713 55.554 54.840 0.001 0.000 0.852 61 L CB -2.896 39.164 42.059 0.001 0.000 1.708 61 L HN 1.152 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