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 2odc_1_I DATA FIRST_RESID 1 DATA SEQUENCE HDNYADLSDT ELTTLLRRYN IPHGPVVGST RRLYEKKIFE YETQRRR 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 H HA 0.000 4.570 4.556 0.023 0.000 0.296 1 H C 0.000 175.352 175.328 0.040 0.000 0.993 1 H CA 0.000 56.066 56.048 0.030 0.000 1.023 1 H CB 0.000 29.776 29.762 0.024 0.000 1.292 2 D N 2.791 123.340 120.400 0.247 0.000 2.372 2 D HA 0.033 4.753 4.640 0.134 0.000 0.243 2 D C 0.771 177.169 176.300 0.162 0.000 1.121 2 D CA 0.053 54.156 54.000 0.171 0.000 0.898 2 D CB 1.105 42.005 40.800 0.166 0.000 1.202 2 D HN -0.363 8.214 8.370 0.344 0.000 0.428 3 N N 0.380 119.161 118.700 0.136 0.000 2.049 3 N HA -0.388 4.339 4.740 -0.021 0.000 0.198 3 N C 1.825 177.288 175.510 -0.078 0.000 1.030 3 N CA 3.203 56.248 53.050 -0.009 0.000 0.870 3 N CB 0.054 38.490 38.487 -0.085 0.000 1.045 3 N HN 0.554 9.028 8.380 0.156 0.000 0.434 4 Y N -1.987 118.380 120.300 0.112 0.000 2.509 4 Y HA -0.124 4.484 4.550 0.097 0.000 0.293 4 Y C 1.012 176.968 175.900 0.094 0.000 1.133 4 Y CA 1.823 59.988 58.100 0.108 0.000 1.283 4 Y CB -0.689 37.852 38.460 0.135 0.000 1.001 4 Y HN -0.102 8.495 8.280 0.515 -0.008 0.555 5 A N -0.034 122.926 122.820 0.234 0.000 2.066 5 A HA -0.127 4.498 4.320 0.184 -0.195 0.218 5 A C 0.486 178.136 177.584 0.110 0.000 1.157 5 A CA 1.674 53.821 52.037 0.184 0.000 0.670 5 A CB -0.435 18.710 19.000 0.242 0.000 0.804 5 A HN -0.065 8.030 8.150 0.244 0.202 0.453 6 D N -4.321 116.123 120.400 0.072 0.000 2.363 6 D HA -0.066 4.582 4.640 0.014 0.000 0.220 6 D C 0.007 176.318 176.300 0.019 0.000 0.994 6 D CA 0.748 54.763 54.000 0.024 0.000 0.890 6 D CB 0.058 40.859 40.800 0.002 0.000 0.906 6 D HN -0.551 7.727 8.370 0.075 0.136 0.530 7 L N -0.760 120.487 121.223 0.039 0.000 2.397 7 L HA -0.021 4.327 4.340 0.012 0.000 0.271 7 L C -0.113 176.776 176.870 0.032 0.000 1.148 7 L CA 0.272 55.132 54.840 0.033 0.000 0.825 7 L CB 0.490 42.587 42.059 0.063 0.000 1.117 7 L HN -0.740 7.348 8.230 0.067 0.182 0.456 8 S N 0.551 116.260 115.700 0.014 0.000 2.617 8 S HA -0.079 4.399 4.470 0.012 0.000 0.269 8 S C 1.194 175.795 174.600 0.002 0.000 1.292 8 S CA -0.611 57.594 58.200 0.008 0.000 1.010 8 S CB 1.935 65.134 63.200 -0.001 0.000 0.944 8 S HN -0.178 8.137 8.310 0.008 0.000 0.536 9 D N 3.833 124.232 120.400 -0.002 0.000 2.133 9 D HA -0.258 4.366 4.640 -0.027 0.000 0.195 9 D C 1.961 178.239 176.300 -0.037 0.000 0.997 9 D CA 3.985 57.972 54.000 -0.021 0.000 0.840 9 D CB -0.322 40.468 40.800 -0.015 0.000 0.947 9 D HN 0.531 8.902 8.370 0.003 0.000 0.452 10 T N -0.269 114.270 114.554 -0.025 0.000 2.746 10 T HA -0.308 4.022 4.350 -0.033 0.000 0.267 10 T C 1.741 176.419 174.700 -0.036 0.000 1.039 10 T CA 4.892 66.974 62.100 -0.029 0.000 1.142 10 T CB -0.163 68.694 68.868 -0.019 0.000 0.866 10 T HN -0.556 7.671 8.240 -0.017 0.003 0.444 11 E N 1.493 121.678 120.200 -0.025 0.000 2.107 11 E HA -0.211 4.122 4.350 -0.028 0.000 0.191 11 E C 2.297 178.882 176.600 -0.026 0.000 0.982 11 E CA 2.508 58.895 56.400 -0.022 0.000 0.809 11 E CB -0.429 29.267 29.700 -0.007 0.000 0.756 11 E HN -0.300 7.972 8.360 -0.018 0.077 0.459 12 L N 0.073 121.280 121.223 -0.026 0.000 2.046 12 L HA -0.310 4.044 4.340 0.024 0.000 0.208 12 L C 1.522 178.311 176.870 -0.136 0.000 1.077 12 L CA 3.508 58.327 54.840 -0.035 0.000 0.747 12 L CB 0.102 42.142 42.059 -0.032 0.000 0.896 12 L HN 0.510 8.545 8.230 -0.022 0.181 0.432 13 T N 0.822 115.275 114.554 -0.169 0.000 2.746 13 T HA -0.406 3.663 4.350 -0.467 0.000 0.267 13 T C 1.718 176.308 174.700 -0.184 0.000 1.039 13 T CA 5.432 67.385 62.100 -0.245 0.000 1.142 13 T CB -0.302 68.495 68.868 -0.119 0.000 0.866 13 T HN -0.025 8.142 8.240 -0.121 0.000 0.444 14 T N 2.949 117.436 114.554 -0.113 0.000 2.833 14 T HA -0.259 4.037 4.350 -0.090 0.000 0.269 14 T C 1.481 176.082 174.700 -0.164 0.000 1.054 14 T CA 3.234 65.270 62.100 -0.106 0.000 1.135 14 T CB -0.326 68.496 68.868 -0.076 0.000 0.869 14 T HN -0.618 7.568 8.240 -0.090 0.000 0.466 15 L N 0.454 121.591 121.223 -0.145 0.000 2.027 15 L HA -0.329 3.836 4.340 -0.291 0.000 0.206 15 L C 1.844 178.549 176.870 -0.275 0.000 1.074 15 L CA 3.257 57.992 54.840 -0.175 0.000 0.745 15 L CB -0.257 41.848 42.059 0.076 0.000 0.898 15 L HN -0.550 7.499 8.230 -0.104 0.119 0.433 16 L N -2.325 118.803 121.223 -0.160 0.000 2.083 16 L HA -0.460 3.950 4.340 0.118 0.000 0.209 16 L C 2.346 179.141 176.870 -0.124 0.000 1.083 16 L CA 3.249 58.022 54.840 -0.112 0.000 0.752 16 L CB -0.724 41.082 42.059 -0.421 0.000 0.899 16 L HN -0.396 7.719 8.230 -0.193 0.000 0.433 17 R N -1.481 118.933 120.500 -0.143 0.000 2.073 17 R HA -0.386 3.974 4.340 0.034 0.000 0.234 17 R C 2.773 178.957 176.300 -0.194 0.000 1.134 17 R CA 3.810 59.866 56.100 -0.073 0.000 0.952 17 R CB -0.298 29.971 30.300 -0.052 0.000 0.850 17 R HN -0.339 7.810 8.270 -0.185 0.010 0.433 18 R N 0.142 120.415 120.500 -0.379 0.000 2.117 18 R HA -0.306 3.872 4.340 -0.269 0.000 0.243 18 R C 1.779 177.805 176.300 -0.457 0.000 1.143 18 R CA 2.925 58.739 56.100 -0.478 0.000 0.968 18 R CB -0.129 29.729 30.300 -0.738 0.000 0.863 18 R HN -0.476 7.552 8.270 -0.403 0.000 0.444 19 Y N -7.053 113.161 120.300 -0.144 0.000 2.490 19 Y HA 0.050 4.452 4.550 -0.245 0.000 0.281 19 Y C -0.872 174.866 175.900 -0.271 0.000 1.174 19 Y CA -1.420 56.475 58.100 -0.341 0.000 1.295 19 Y CB -0.629 37.368 38.460 -0.771 0.000 1.062 19 Y HN -0.724 6.960 8.280 -0.842 0.091 0.522 20 N N -3.149 115.515 118.700 -0.062 0.000 2.738 20 N HA -0.360 4.413 4.740 -0.000 -0.033 0.249 20 N C -0.981 174.534 175.510 0.008 0.000 1.047 20 N CA 0.983 54.025 53.050 -0.014 0.000 0.707 20 N CB -2.031 36.454 38.487 -0.003 0.000 0.937 20 N HN 0.089 8.167 8.380 -0.111 0.235 0.545 21 I N -0.335 120.263 120.570 0.047 0.000 2.312 21 I HA 0.409 4.609 4.170 0.049 0.000 0.290 21 I C -2.135 174.123 176.117 0.234 0.000 1.008 21 I CA -2.868 58.487 61.300 0.092 0.000 1.226 21 I CB 1.483 39.527 38.000 0.073 0.000 1.371 21 I HN 0.005 8.139 8.210 0.051 0.106 0.468 22 P HA -0.062 4.344 4.420 -0.023 0.000 0.264 22 P C -1.918 175.508 177.300 0.209 0.000 1.183 22 P CA 0.293 63.446 63.100 0.088 0.000 0.763 22 P CB 0.204 31.929 31.700 0.041 0.000 0.807 23 H N -2.456 116.667 119.070 0.089 0.000 3.014 23 H HA 0.067 4.813 4.556 0.317 0.000 0.337 23 H C -1.831 173.558 175.328 0.101 0.000 1.320 23 H CA -0.881 55.271 56.048 0.173 0.000 1.128 23 H CB 1.293 31.090 29.762 0.059 0.000 1.862 23 H HN -0.156 7.818 8.280 -0.510 0.000 0.536 24 G N -0.137 108.835 108.800 0.287 0.000 3.039 24 G HA2 0.313 4.291 3.960 0.029 0.000 0.159 24 G HA3 0.313 4.378 3.960 0.174 0.000 0.159 24 G C -2.670 172.308 174.900 0.130 0.000 1.284 24 G CA -1.188 44.000 45.100 0.147 0.000 0.996 24 G HN 0.261 8.915 8.290 0.606 0.000 0.592 25 P HA -0.004 4.439 4.420 0.039 0.000 0.271 25 P C -1.431 175.921 177.300 0.088 0.000 1.216 25 P CA -0.101 63.044 63.100 0.075 0.000 0.771 25 P CB 0.683 32.428 31.700 0.073 0.000 0.864 26 V N 1.303 121.213 119.914 -0.007 0.000 2.364 26 V HA -0.031 4.132 4.120 0.072 0.000 0.272 26 V C -0.854 175.281 176.094 0.069 0.000 1.036 26 V CA -0.356 61.937 62.300 -0.012 0.000 0.880 26 V CB 0.750 32.485 31.823 -0.146 0.000 0.991 26 V HN -0.066 8.111 8.190 -0.022 0.000 0.460 27 V N 7.785 127.777 119.914 0.131 0.000 2.971 27 V HA 0.431 4.592 4.120 0.069 0.000 0.309 27 V C -0.287 175.869 176.094 0.102 0.000 1.130 27 V CA -3.084 59.272 62.300 0.094 0.000 0.964 27 V CB 3.826 35.698 31.823 0.082 0.000 1.029 27 V HN -0.490 7.829 8.190 0.214 0.000 0.427 28 G N 5.572 114.419 108.800 0.078 0.000 2.545 28 G HA2 -0.455 3.558 3.960 0.088 0.000 0.222 28 G HA3 -0.455 3.545 3.960 0.066 0.000 0.222 28 G C 1.547 176.489 174.900 0.070 0.000 1.126 28 G CA 2.877 48.023 45.100 0.077 0.000 0.754 28 G HN 0.531 8.860 8.290 0.065 0.000 0.583 29 S N -0.296 115.441 115.700 0.062 0.000 2.382 29 S HA -0.138 4.353 4.470 0.035 0.000 0.228 29 S C 1.057 175.684 174.600 0.045 0.000 1.027 29 S CA 2.601 60.829 58.200 0.046 0.000 0.991 29 S CB 0.306 63.531 63.200 0.040 0.000 0.823 29 S HN -0.031 8.294 8.310 0.063 0.022 0.469 30 T N -5.186 109.416 114.554 0.080 0.000 3.043 30 T HA 0.329 4.671 4.350 -0.014 0.000 0.272 30 T C 0.788 175.578 174.700 0.150 0.000 0.990 30 T CA -0.363 61.772 62.100 0.057 0.000 0.897 30 T CB 1.488 70.402 68.868 0.076 0.000 1.111 30 T HN -0.018 8.161 8.240 0.108 0.126 0.529 31 R N 2.487 123.104 120.500 0.195 0.000 2.091 31 R HA -0.414 4.170 4.340 0.407 0.000 0.238 31 R C 1.066 177.473 176.300 0.178 0.000 1.136 31 R CA 4.201 60.450 56.100 0.249 0.000 0.959 31 R CB -0.100 30.294 30.300 0.157 0.000 0.856 31 R HN 0.814 8.915 8.270 0.143 0.256 0.437 32 R N -1.841 118.713 120.500 0.089 0.000 2.083 32 R HA -0.294 4.083 4.340 0.062 0.000 0.237 32 R C 1.703 178.001 176.300 -0.003 0.000 1.137 32 R CA 3.378 59.503 56.100 0.041 0.000 0.951 32 R CB -0.625 29.679 30.300 0.007 0.000 0.851 32 R HN -0.467 7.850 8.270 0.077 0.000 0.434 33 L N -1.982 119.200 121.223 -0.068 0.000 2.079 33 L HA -0.315 3.952 4.340 -0.121 0.000 0.210 33 L C 1.785 178.547 176.870 -0.179 0.000 1.081 33 L CA 2.850 57.589 54.840 -0.169 0.000 0.752 33 L CB -0.442 41.447 42.059 -0.283 0.000 0.896 33 L HN -0.329 7.865 8.230 -0.059 0.000 0.433 34 Y N -2.080 118.226 120.300 0.010 0.000 2.242 34 Y HA -0.482 4.074 4.550 0.010 0.000 0.291 34 Y C 2.283 178.178 175.900 -0.008 0.000 1.137 34 Y CA 3.766 61.870 58.100 0.008 0.000 1.181 34 Y CB -0.622 37.846 38.460 0.013 0.000 0.989 34 Y HN -0.435 7.721 8.280 -0.042 0.098 0.527 35 E N -0.862 119.425 120.200 0.146 0.000 2.110 35 E HA -0.441 3.947 4.350 0.063 0.000 0.193 35 E C 2.292 178.844 176.600 -0.080 0.000 0.988 35 E CA 3.155 59.584 56.400 0.048 0.000 0.804 35 E CB -0.444 29.311 29.700 0.091 0.000 0.745 35 E HN -0.046 8.319 8.360 0.158 0.089 0.458 36 K N -0.505 119.866 120.400 -0.049 0.000 2.097 36 K HA -0.293 3.968 4.320 -0.099 0.000 0.205 36 K C 2.082 178.678 176.600 -0.006 0.000 1.050 36 K CA 3.059 59.309 56.287 -0.062 0.000 0.938 36 K CB -0.090 32.366 32.500 -0.074 0.000 0.718 36 K HN -0.172 8.055 8.250 -0.026 0.008 0.442 37 K N -1.332 119.070 120.400 0.004 0.000 2.057 37 K HA -0.263 4.080 4.320 0.039 0.000 0.207 37 K C 2.523 179.144 176.600 0.035 0.000 1.049 37 K CA 3.519 59.828 56.287 0.038 0.000 0.931 37 K CB -0.092 32.451 32.500 0.071 0.000 0.714 37 K HN -0.598 7.572 8.250 -0.001 0.080 0.440 38 I N -1.269 119.298 120.570 -0.005 0.000 2.315 38 I HA -0.432 3.722 4.170 -0.027 0.000 0.248 38 I C 1.435 177.449 176.117 -0.172 0.000 1.117 38 I CA 3.694 64.957 61.300 -0.062 0.000 1.404 38 I CB -0.248 37.738 38.000 -0.024 0.000 1.071 38 I HN -0.503 7.709 8.210 0.004 0.000 0.419 39 F N 1.673 121.372 119.950 -0.419 0.000 2.102 39 F HA -0.397 3.887 4.527 -0.405 0.000 0.298 39 F C 1.762 177.469 175.800 -0.154 0.000 1.105 39 F CA 3.686 61.463 58.000 -0.371 0.000 1.239 39 F CB 0.341 39.122 39.000 -0.364 0.000 0.991 39 F HN -0.461 7.645 8.300 -0.169 0.094 0.474 40 E N 0.060 120.346 120.200 0.144 0.000 2.077 40 E HA -0.488 3.948 4.350 0.144 0.000 0.193 40 E C 1.853 178.432 176.600 -0.035 0.000 0.989 40 E CA 3.469 59.923 56.400 0.089 0.000 0.800 40 E CB -0.190 29.569 29.700 0.098 0.000 0.746 40 E HN -0.073 8.385 8.360 0.162 0.000 0.452 41 Y N 0.245 120.448 120.300 -0.163 0.000 2.133 41 Y HA -0.409 4.051 4.550 -0.151 0.000 0.287 41 Y C 2.024 177.744 175.900 -0.301 0.000 1.134 41 Y CA 3.639 61.606 58.100 -0.221 0.000 1.133 41 Y CB 0.298 38.586 38.460 -0.287 0.000 0.987 41 Y HN -0.561 7.769 8.280 0.082 0.000 0.502 42 E N -2.600 117.444 120.200 -0.260 0.000 2.160 42 E HA -0.411 3.753 4.350 -0.310 0.000 0.195 42 E C 2.802 179.180 176.600 -0.369 0.000 0.991 42 E CA 3.314 59.525 56.400 -0.315 0.000 0.810 42 E CB -0.662 28.910 29.700 -0.213 0.000 0.742 42 E HN 0.145 8.405 8.360 -0.166 0.000 0.466 43 T N 1.975 116.266 114.554 -0.438 0.000 2.746 43 T HA -0.399 3.712 4.350 -0.399 0.000 0.267 43 T C 1.919 176.460 174.700 -0.265 0.000 1.039 43 T CA 4.200 66.072 62.100 -0.379 0.000 1.142 43 T CB -0.277 68.399 68.868 -0.321 0.000 0.866 43 T HN 0.146 8.015 8.240 -0.444 0.104 0.444 44 Q N 0.452 120.075 119.800 -0.295 0.000 2.061 44 Q HA -0.351 3.875 4.340 -0.190 0.000 0.204 44 Q C 2.928 178.765 176.000 -0.271 0.000 0.984 44 Q CA 3.366 59.003 55.803 -0.275 0.000 0.846 44 Q CB -0.286 28.235 28.738 -0.363 0.000 0.902 44 Q HN -0.545 7.445 8.270 -0.323 0.086 0.421 45 R N -2.324 117.968 120.500 -0.348 0.000 2.127 45 R HA -0.239 3.976 4.340 -0.208 0.000 0.238 45 R C 2.096 178.303 176.300 -0.155 0.000 1.134 45 R CA 2.543 58.501 56.100 -0.237 0.000 0.975 45 R CB -0.527 29.640 30.300 -0.222 0.000 0.865 45 R HN -0.577 7.406 8.270 -0.479 0.000 0.447 46 R N -3.787 116.614 120.500 -0.164 0.000 2.235 46 R HA -0.105 4.182 4.340 -0.090 0.000 0.213 46 R C 0.488 176.733 176.300 -0.092 0.000 1.059 46 R CA 1.308 57.339 56.100 -0.115 0.000 0.997 46 R CB 0.428 30.652 30.300 -0.128 0.000 0.884 46 R HN -0.413 7.609 8.270 -0.212 0.121 0.462 47 R N 0.000 120.438 120.500 -0.104 0.000 0.000 47 R HA 0.000 4.305 4.340 -0.058 0.000 0.000 47 R CA 0.000 56.055 56.100 -0.075 0.000 0.000 47 R CB 0.000 30.256 30.300 -0.073 0.000 0.000 47 R HN 0.000 8.015 8.270 -0.136 0.174 0.000