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 3ccr_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.258 176.300 -0.069 0.000 0.893 4 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 4 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 5 E N 0.651 120.806 120.200 -0.076 0.000 2.413 5 E HA 0.323 4.673 4.350 -0.000 0.000 0.277 5 E C -1.205 175.390 176.600 -0.008 0.000 0.958 5 E CA -0.625 55.757 56.400 -0.030 0.000 0.779 5 E CB 2.458 32.155 29.700 -0.004 0.000 1.278 5 E HN 0.548 nan 8.360 nan 0.000 0.456 6 C N 3.682 122.996 119.300 0.023 0.000 2.464 6 C HA 0.168 4.628 4.460 -0.000 0.000 0.370 6 C C 1.037 176.055 174.990 0.047 0.000 1.267 6 C CA -0.323 58.725 59.018 0.051 0.000 1.781 6 C CB -0.967 26.809 27.740 0.061 0.000 2.431 6 C HN 0.776 nan 8.230 nan 0.000 0.556 7 D N 2.184 122.607 120.400 0.037 0.000 2.127 7 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 7 D C 1.436 177.775 176.300 0.065 0.000 1.000 7 D CA 1.893 55.902 54.000 0.015 0.000 0.839 7 D CB -0.459 40.296 40.800 -0.074 0.000 0.955 7 D HN 0.884 nan 8.370 nan 0.000 0.446 8 Y N 1.059 121.285 120.300 -0.124 0.000 2.062 8 Y HA -0.319 4.231 4.550 -0.000 0.000 0.272 8 Y C 2.873 178.762 175.900 -0.018 0.000 1.117 8 Y CA 1.761 59.831 58.100 -0.051 0.000 1.095 8 Y CB -0.269 38.193 38.460 0.003 0.000 0.985 8 Y HN 0.248 nan 8.280 nan 0.000 0.479 9 C N 0.028 119.315 119.300 -0.022 0.000 2.429 9 C HA 0.174 4.634 4.460 -0.000 0.000 0.277 9 C C 2.017 176.984 174.990 -0.039 0.000 1.262 9 C CA 0.785 59.721 59.018 -0.138 0.000 1.733 9 C CB -1.088 26.613 27.740 -0.065 0.000 2.010 9 C HN 0.990 nan 8.230 nan 0.000 0.483 10 G N 0.269 109.076 108.800 0.011 0.000 2.163 10 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.213 10 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.213 10 G C 0.096 175.006 174.900 0.016 0.000 0.991 10 G CA 0.614 45.722 45.100 0.013 0.000 0.653 10 G HN 1.288 nan 8.290 nan 0.000 0.518 11 T N -0.831 113.737 114.554 0.024 0.000 2.875 11 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 11 T C -0.324 174.390 174.700 0.023 0.000 0.995 11 T CA -0.542 61.574 62.100 0.027 0.000 1.060 11 T CB 2.106 70.998 68.868 0.039 0.000 0.967 11 T HN 0.116 nan 8.240 nan 0.000 0.476 12 D N 2.814 123.222 120.400 0.014 0.000 2.417 12 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 12 D C 0.515 176.819 176.300 0.007 0.000 1.166 12 D CA 0.172 54.175 54.000 0.004 0.000 0.881 12 D CB 0.886 41.685 40.800 -0.001 0.000 1.164 12 D HN 0.545 nan 8.370 nan 0.000 0.467 13 I N 1.529 122.099 120.570 -0.001 0.000 2.581 13 I HA 0.012 4.182 4.170 -0.000 0.000 0.288 13 I C 0.900 177.015 176.117 -0.003 0.000 1.047 13 I CA -0.422 60.883 61.300 0.007 0.000 1.374 13 I CB 0.637 38.641 38.000 0.008 0.000 1.423 13 I HN 0.178 nan 8.210 nan 0.000 0.549 14 E N 7.669 127.874 120.200 0.008 0.000 2.217 14 E HA 0.160 4.510 4.350 -0.000 0.000 0.279 14 E C -2.198 174.402 176.600 0.000 0.000 1.068 14 E CA -1.970 54.432 56.400 0.004 0.000 0.882 14 E CB 0.434 30.140 29.700 0.010 0.000 1.039 14 E HN 0.177 nan 8.360 nan 0.000 0.418 15 P HA 0.045 nan 4.420 nan 0.000 0.259 15 P C 0.277 177.577 177.300 -0.000 0.000 1.211 15 P CA 0.667 63.761 63.100 -0.010 0.000 0.810 15 P CB 0.302 31.994 31.700 -0.013 0.000 0.815 16 G N 1.673 110.477 108.800 0.006 0.000 2.151 16 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.140 16 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.140 16 G C -0.115 174.796 174.900 0.019 0.000 1.020 16 G CA -0.360 44.747 45.100 0.012 0.000 0.688 16 G HN 0.597 nan 8.290 nan 0.000 0.500 17 T N -0.531 114.037 114.554 0.023 0.000 2.900 17 T HA 0.877 5.227 4.350 -0.000 0.000 0.303 17 T C 0.287 175.018 174.700 0.052 0.000 1.142 17 T CA 0.622 62.743 62.100 0.034 0.000 1.007 17 T CB 2.074 70.960 68.868 0.030 0.000 1.156 17 T HN 2.107 nan 8.240 nan 0.000 0.490 18 G N 1.345 110.189 108.800 0.073 0.000 2.662 18 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 18 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 18 G C -0.504 174.481 174.900 0.140 0.000 1.271 18 G CA -0.536 44.634 45.100 0.116 0.000 0.816 18 G HN 0.859 nan 8.290 nan 0.000 0.608 19 T N 0.364 115.046 114.554 0.213 0.000 2.922 19 T HA 0.812 5.162 4.350 -0.000 0.000 0.281 19 T C 0.378 175.274 174.700 0.326 0.000 1.005 19 T CA -0.133 62.107 62.100 0.235 0.000 0.982 19 T CB 1.706 70.699 68.868 0.208 0.000 1.158 19 T HN 1.108 nan 8.240 nan 0.000 0.566 20 M N 2.062 121.849 119.600 0.311 0.000 2.221 20 M HA 0.435 4.915 4.480 -0.000 0.000 0.259 20 M C -2.073 174.408 176.300 0.301 0.000 1.001 20 M CA -0.671 54.797 55.300 0.280 0.000 1.009 20 M CB 1.019 33.752 32.600 0.221 0.000 1.939 20 M HN 0.547 nan 8.290 nan 0.000 0.477 21 F N 4.648 124.677 119.950 0.130 0.000 2.377 21 F HA 0.745 5.272 4.527 -0.000 0.000 0.328 21 F C -1.017 174.698 175.800 -0.142 0.000 1.094 21 F CA -0.680 57.360 58.000 0.067 0.000 1.093 21 F CB 1.409 40.558 39.000 0.249 0.000 1.214 21 F HN 0.262 nan 8.300 nan 0.000 0.518 22 V N 5.832 125.384 119.914 -0.603 0.000 2.409 22 V HA 0.260 4.380 4.120 -0.000 0.000 0.290 22 V C -0.093 175.442 176.094 -0.933 0.000 1.017 22 V CA -0.909 61.021 62.300 -0.616 0.000 0.841 22 V CB 0.940 32.596 31.823 -0.278 0.000 1.003 22 V HN 0.673 nan 8.190 nan 0.000 0.426 23 H N 2.565 121.250 119.070 -0.642 0.000 2.598 23 H HA 0.207 4.763 4.556 -0.000 0.000 0.371 23 H C 1.181 176.334 175.328 -0.293 0.000 1.468 23 H CA -0.273 55.466 56.048 -0.515 0.000 1.454 23 H CB 0.764 30.367 29.762 -0.265 0.000 1.579 23 H HN 0.535 nan 8.280 nan 0.000 0.611 24 K N 0.771 121.157 120.400 -0.023 0.000 2.032 24 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 24 K C 1.332 177.916 176.600 -0.027 0.000 1.048 24 K CA 2.140 58.411 56.287 -0.027 0.000 0.927 24 K CB -0.373 32.118 32.500 -0.016 0.000 0.712 24 K HN 0.703 nan 8.250 nan 0.000 0.441 25 D N -2.512 117.882 120.400 -0.011 0.000 2.103 25 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 25 D C 1.386 177.667 176.300 -0.031 0.000 0.978 25 D CA 1.557 55.549 54.000 -0.014 0.000 0.829 25 D CB -0.074 40.724 40.800 -0.003 0.000 0.981 25 D HN 0.428 nan 8.370 nan 0.000 0.464 26 G N 0.223 108.996 108.800 -0.046 0.000 3.254 26 G HA2 0.091 4.051 3.960 -0.000 0.000 0.219 26 G HA3 0.091 4.051 3.960 -0.000 0.000 0.219 26 G C 0.376 175.193 174.900 -0.139 0.000 0.964 26 G CA 0.128 45.173 45.100 -0.092 0.000 0.823 26 G HN 0.621 nan 8.290 nan 0.000 0.579 27 A N 1.308 124.068 122.820 -0.101 0.000 2.553 27 A HA 0.488 4.808 4.320 -0.000 0.000 0.258 27 A C 0.698 178.033 177.584 -0.415 0.000 1.069 27 A CA 1.397 53.351 52.037 -0.139 0.000 0.767 27 A CB -0.101 18.955 19.000 0.094 0.000 0.997 27 A HN 0.548 nan 8.150 nan 0.000 0.512 28 T N 3.732 118.096 114.554 -0.317 0.000 2.723 28 T HA 0.402 4.752 4.350 -0.000 0.000 0.297 28 T C 0.201 174.598 174.700 -0.504 0.000 0.925 28 T CA 0.384 62.251 62.100 -0.389 0.000 1.030 28 T CB 0.104 68.812 68.868 -0.267 0.000 0.905 28 T HN 0.645 nan 8.240 nan 0.000 0.502 29 T N 4.502 118.758 114.554 -0.498 0.000 2.786 29 T HA 0.344 4.694 4.350 -0.000 0.000 0.283 29 T C -0.274 174.081 174.700 -0.575 0.000 0.992 29 T CA -0.730 61.079 62.100 -0.484 0.000 0.954 29 T CB 0.455 69.182 68.868 -0.236 0.000 0.934 29 T HN 0.555 nan 8.240 nan 0.000 0.440 30 H N 1.512 120.383 119.070 -0.331 0.000 2.511 30 H HA 0.537 5.093 4.556 -0.000 0.000 0.346 30 H C -0.820 174.217 175.328 -0.485 0.000 1.128 30 H CA -0.443 55.463 56.048 -0.237 0.000 1.342 30 H CB 0.702 30.406 29.762 -0.096 0.000 1.470 30 H HN 0.499 nan 8.280 nan 0.000 0.546 31 F N 0.879 120.960 119.950 0.218 0.000 2.539 31 F HA 0.166 4.693 4.527 0.000 0.000 0.328 31 F C 0.901 176.774 175.800 0.122 0.000 1.148 31 F CA -0.948 57.151 58.000 0.165 0.000 0.940 31 F CB 1.126 40.207 39.000 0.135 0.000 1.194 31 F HN 0.743 nan 8.300 nan 0.000 0.438 32 C N -0.162 119.283 119.300 0.243 0.000 2.450 32 C HA 0.267 4.727 4.460 -0.000 0.000 0.279 32 C C 0.915 175.988 174.990 0.138 0.000 1.335 32 C CA 0.674 59.783 59.018 0.152 0.000 1.749 32 C CB -1.216 26.586 27.740 0.103 0.000 1.963 32 C HN 0.742 nan 8.230 nan 0.000 0.501 33 S N -1.022 114.776 115.700 0.163 0.000 2.625 33 S HA 0.474 4.944 4.470 -0.000 0.000 0.271 33 S C 0.322 174.978 174.600 0.094 0.000 1.161 33 S CA 0.362 58.625 58.200 0.104 0.000 0.820 33 S CB 1.151 64.390 63.200 0.065 0.000 1.137 33 S HN 0.364 nan 8.310 nan 0.000 0.470 34 S N 0.492 116.213 115.700 0.036 0.000 2.399 34 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 34 S C 1.696 176.298 174.600 0.003 0.000 1.022 34 S CA 1.710 59.906 58.200 -0.005 0.000 0.983 34 S CB -0.680 62.508 63.200 -0.021 0.000 0.803 34 S HN 0.705 nan 8.310 nan 0.000 0.480 35 K N 0.314 120.723 120.400 0.016 0.000 1.978 35 K HA -0.144 4.176 4.320 -0.000 0.000 0.214 35 K C 2.176 178.822 176.600 0.077 0.000 1.049 35 K CA 2.044 58.336 56.287 0.008 0.000 0.939 35 K CB -0.796 31.680 32.500 -0.040 0.000 0.721 35 K HN 0.562 nan 8.250 nan 0.000 0.441 36 C N 1.520 120.901 119.300 0.136 0.000 2.422 36 C HA -0.034 4.426 4.460 -0.000 0.000 0.279 36 C C 2.380 177.577 174.990 0.345 0.000 1.305 36 C CA 0.674 59.828 59.018 0.226 0.000 1.757 36 C CB -0.990 26.866 27.740 0.194 0.000 1.962 36 C HN 0.579 nan 8.230 nan 0.000 0.499 37 E N 1.405 121.738 120.200 0.223 0.000 2.070 37 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 37 E C 0.731 177.341 176.600 0.017 0.000 1.004 37 E CA 1.144 57.521 56.400 -0.037 0.000 0.805 37 E CB -0.327 29.143 29.700 -0.384 0.000 0.744 37 E HN 0.636 nan 8.360 nan 0.000 0.451 38 N N 0.817 119.539 118.700 0.037 0.000 2.509 38 N HA 0.033 4.773 4.740 -0.000 0.000 0.239 38 N C 0.001 175.590 175.510 0.132 0.000 1.215 38 N CA 0.231 53.306 53.050 0.042 0.000 0.882 38 N CB 0.203 38.690 38.487 0.001 0.000 1.189 38 N HN 0.150 nan 8.380 nan 0.000 0.490 39 N N -0.387 118.470 118.700 0.261 0.000 2.503 39 N HA 0.197 4.937 4.740 -0.000 0.000 0.210 39 N C 1.408 177.114 175.510 0.327 0.000 1.077 39 N CA 0.238 53.495 53.050 0.345 0.000 0.855 39 N CB 0.302 39.070 38.487 0.468 0.000 1.323 39 N HN 0.168 nan 8.380 nan 0.000 0.452 40 A N 0.084 123.098 122.820 0.323 0.000 2.072 40 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 40 A C 0.830 178.430 177.584 0.027 0.000 1.156 40 A CA 1.012 53.072 52.037 0.039 0.000 0.701 40 A CB -0.026 18.867 19.000 -0.178 0.000 0.816 40 A HN 0.085 nan 8.150 nan 0.000 0.458 41 D N -0.434 119.991 120.400 0.042 0.000 2.336 41 D HA 0.132 4.772 4.640 -0.000 0.000 0.229 41 D C 0.331 176.643 176.300 0.019 0.000 1.061 41 D CA 0.629 54.629 54.000 -0.000 0.000 0.875 41 D CB 0.161 40.939 40.800 -0.036 0.000 0.904 41 D HN 0.399 nan 8.370 nan 0.000 0.525 42 L N -1.194 120.057 121.223 0.047 0.000 3.186 42 L HA 0.325 4.665 4.340 -0.000 0.000 0.317 42 L C 1.338 178.238 176.870 0.051 0.000 1.296 42 L CA -0.374 54.496 54.840 0.050 0.000 0.870 42 L CB 0.766 42.867 42.059 0.071 0.000 1.302 42 L HN 0.052 nan 8.230 nan 0.000 0.590 43 G N 1.150 109.968 108.800 0.029 0.000 3.879 43 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.318 43 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.318 43 G C 0.417 175.329 174.900 0.020 0.000 1.344 43 G CA 0.138 45.246 45.100 0.015 0.000 1.024 43 G HN 0.463 nan 8.290 nan 0.000 0.681 44 R N 1.546 122.078 120.500 0.054 0.000 3.786 44 R HA -0.063 4.277 4.340 -0.000 0.000 0.085 44 R C -0.071 176.278 176.300 0.081 0.000 0.667 44 R CA 1.568 57.720 56.100 0.087 0.000 0.690 44 R CB -0.325 30.073 30.300 0.163 0.000 1.271 44 R HN 0.762 nan 8.270 nan 0.000 0.180 45 E N 0.976 121.214 120.200 0.063 0.000 2.202 45 E HA 0.333 4.683 4.350 -0.000 0.000 0.272 45 E C 0.716 177.385 176.600 0.115 0.000 0.951 45 E CA -0.025 56.412 56.400 0.063 0.000 0.813 45 E CB 1.523 31.228 29.700 0.008 0.000 1.151 45 E HN 0.644 nan 8.360 nan 0.000 0.398 46 A N 2.859 125.794 122.820 0.192 0.000 1.917 46 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 46 A C 1.853 179.397 177.584 -0.066 0.000 1.182 46 A CA 1.670 53.755 52.037 0.079 0.000 0.633 46 A CB -0.394 18.684 19.000 0.129 0.000 0.819 46 A HN 0.617 nan 8.150 nan 0.000 0.448 47 R N -0.534 119.946 120.500 -0.033 0.000 2.115 47 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 47 R C 1.756 178.017 176.300 -0.065 0.000 1.100 47 R CA 1.140 57.210 56.100 -0.050 0.000 0.980 47 R CB -0.402 29.883 30.300 -0.025 0.000 0.875 47 R HN 0.488 nan 8.270 nan 0.000 0.445 48 N N 1.058 119.725 118.700 -0.055 0.000 2.084 48 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 48 N C 0.611 176.068 175.510 -0.087 0.000 1.030 48 N CA 0.921 53.940 53.050 -0.051 0.000 0.849 48 N CB -0.127 38.345 38.487 -0.025 0.000 1.012 48 N HN 0.138 nan 8.380 nan 0.000 0.423 49 L N 1.775 122.898 121.223 -0.167 0.000 2.331 49 L HA 0.069 4.409 4.340 -0.000 0.000 0.278 49 L C 1.479 178.157 176.870 -0.321 0.000 1.106 49 L CA -0.254 54.422 54.840 -0.274 0.000 0.824 49 L CB 1.082 42.841 42.059 -0.500 0.000 1.142 49 L HN 0.147 nan 8.230 nan 0.000 0.443 50 E N 4.152 124.245 120.200 -0.178 0.000 2.012 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 50 E C 1.695 178.250 176.600 -0.074 0.000 1.007 50 E CA 1.999 58.353 56.400 -0.077 0.000 0.816 50 E CB -0.174 29.549 29.700 0.037 0.000 0.762 50 E HN 0.838 nan 8.360 nan 0.000 0.451 51 W N 2.248 123.542 121.300 -0.010 0.000 2.480 51 W HA -0.059 4.601 4.660 0.000 0.000 0.257 51 W C -0.082 176.418 176.519 -0.033 0.000 1.235 51 W CA 0.532 57.865 57.345 -0.020 0.000 1.218 51 W CB -1.162 28.285 29.460 -0.022 0.000 1.131 51 W HN -0.215 nan 8.180 nan 0.000 0.606 52 T N 2.696 116.952 114.554 -0.497 0.000 2.888 52 T HA -0.075 4.275 4.350 -0.000 0.000 0.301 52 T C 0.750 175.370 174.700 -0.132 0.000 1.001 52 T CA 0.470 62.307 62.100 -0.439 0.000 1.147 52 T CB 1.371 69.886 68.868 -0.589 0.000 0.931 52 T HN -0.026 nan 8.240 nan 0.000 0.541 53 D N 2.453 122.829 120.400 -0.040 0.000 2.190 53 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 53 D C 1.883 178.167 176.300 -0.026 0.000 0.992 53 D CA 1.546 55.544 54.000 -0.004 0.000 0.854 53 D CB 0.069 40.879 40.800 0.017 0.000 0.936 53 D HN 0.580 nan 8.370 nan 0.000 0.462 54 T N -0.627 113.895 114.554 -0.053 0.000 2.737 54 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 54 T C 1.938 176.611 174.700 -0.045 0.000 1.038 54 T CA 1.436 63.513 62.100 -0.040 0.000 1.144 54 T CB -0.487 68.358 68.868 -0.037 0.000 0.866 54 T HN 0.255 nan 8.240 nan 0.000 0.434 55 A N 2.631 125.406 122.820 -0.076 0.000 1.841 55 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 55 A C 1.589 179.150 177.584 -0.039 0.000 1.195 55 A CA 0.876 52.872 52.037 -0.068 0.000 0.611 55 A CB -0.380 18.554 19.000 -0.111 0.000 0.835 55 A HN 0.658 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.481 120.500 -0.032 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.097 56.100 -0.004 0.000 0.000 56 R CB 0.000 30.310 30.300 0.017 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000