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 2otl_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 0.000 176.290 176.300 -0.017 0.000 0.893 4 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 4 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 5 E N 0.521 120.701 120.200 -0.033 0.000 2.292 5 E HA 0.228 4.578 4.350 -0.000 0.000 0.272 5 E C -1.260 175.348 176.600 0.013 0.000 0.881 5 E CA -0.620 55.778 56.400 -0.003 0.000 0.754 5 E CB 2.104 31.793 29.700 -0.017 0.000 1.201 5 E HN 0.569 nan 8.360 nan 0.000 0.425 6 C N 4.699 124.034 119.300 0.060 0.000 2.648 6 C HA 0.052 4.512 4.460 -0.000 0.000 0.406 6 C C 0.882 175.906 174.990 0.057 0.000 1.406 6 C CA -0.209 58.867 59.018 0.096 0.000 1.610 6 C CB -0.931 26.909 27.740 0.168 0.000 2.451 6 C HN 0.721 nan 8.230 nan 0.000 0.608 7 D N 3.050 123.457 120.400 0.012 0.000 2.403 7 D HA -0.041 4.599 4.640 -0.000 0.000 0.227 7 D C 0.831 177.145 176.300 0.023 0.000 0.995 7 D CA 1.125 55.111 54.000 -0.023 0.000 0.928 7 D CB -0.031 40.730 40.800 -0.065 0.000 0.887 7 D HN 0.887 nan 8.370 nan 0.000 0.529 8 Y N -0.063 120.213 120.300 -0.040 0.000 2.488 8 Y HA -0.022 4.528 4.550 -0.000 0.000 0.262 8 Y C 2.404 178.302 175.900 -0.003 0.000 1.108 8 Y CA 0.768 58.883 58.100 0.026 0.000 1.299 8 Y CB -0.447 38.124 38.460 0.186 0.000 1.231 8 Y HN 0.144 nan 8.280 nan 0.000 0.507 9 C N -0.482 118.913 119.300 0.159 0.000 2.485 9 C HA 0.499 4.959 4.460 -0.000 0.000 0.278 9 C C 2.015 176.986 174.990 -0.032 0.000 1.356 9 C CA 0.746 59.760 59.018 -0.006 0.000 1.747 9 C CB -0.286 27.552 27.740 0.164 0.000 2.001 9 C HN 0.974 nan 8.230 nan 0.000 0.501 10 G N 0.579 109.394 108.800 0.025 0.000 2.201 10 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.212 10 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.212 10 G C 0.215 175.133 174.900 0.029 0.000 0.994 10 G CA 0.621 45.723 45.100 0.003 0.000 0.644 10 G HN 1.089 nan 8.290 nan 0.000 0.508 11 T N -0.342 114.251 114.554 0.065 0.000 2.766 11 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 11 T C -0.210 174.527 174.700 0.061 0.000 1.024 11 T CA -0.044 62.097 62.100 0.068 0.000 1.018 11 T CB 1.438 70.364 68.868 0.097 0.000 1.002 11 T HN 0.054 nan 8.240 nan 0.000 0.532 12 D N 1.028 121.458 120.400 0.050 0.000 2.343 12 D HA 0.228 4.868 4.640 -0.000 0.000 0.255 12 D C 0.245 176.579 176.300 0.056 0.000 1.187 12 D CA -0.105 53.921 54.000 0.042 0.000 0.875 12 D CB 0.459 41.277 40.800 0.031 0.000 1.136 12 D HN 0.484 nan 8.370 nan 0.000 0.469 13 I N 2.322 122.927 120.570 0.060 0.000 2.421 13 I HA -0.061 4.109 4.170 -0.000 0.000 0.291 13 I C 0.978 177.131 176.117 0.060 0.000 1.089 13 I CA -0.336 61.009 61.300 0.075 0.000 1.354 13 I CB 0.206 38.262 38.000 0.092 0.000 1.413 13 I HN 0.238 nan 8.210 nan 0.000 0.513 14 E N 11.078 131.312 120.200 0.058 0.000 2.585 14 E HA 0.021 4.371 4.350 -0.000 0.000 0.252 14 E C -2.113 174.515 176.600 0.046 0.000 0.981 14 E CA -1.122 55.306 56.400 0.046 0.000 0.943 14 E CB 0.341 30.066 29.700 0.043 0.000 0.923 14 E HN 0.241 nan 8.360 nan 0.000 0.486 15 P HA 0.043 nan 4.420 nan 0.000 0.265 15 P C 0.356 177.678 177.300 0.038 0.000 1.187 15 P CA 0.982 64.105 63.100 0.038 0.000 0.766 15 P CB 0.595 32.313 31.700 0.029 0.000 0.820 16 G N 1.155 109.980 108.800 0.042 0.000 2.212 16 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.255 16 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.255 16 G C -0.073 174.852 174.900 0.040 0.000 1.062 16 G CA 0.147 45.270 45.100 0.038 0.000 0.815 16 G HN 0.769 nan 8.290 nan 0.000 0.497 17 T N -1.484 113.101 114.554 0.052 0.000 2.792 17 T HA 0.920 5.270 4.350 -0.000 0.000 0.303 17 T C 0.562 175.307 174.700 0.076 0.000 1.310 17 T CA 0.801 62.934 62.100 0.056 0.000 1.007 17 T CB 1.729 70.629 68.868 0.055 0.000 1.335 17 T HN 2.200 nan 8.240 nan 0.000 0.504 18 G N 0.704 109.552 108.800 0.078 0.000 2.757 18 G HA2 0.158 4.118 3.960 -0.000 0.000 0.638 18 G HA3 0.158 4.118 3.960 -0.000 0.000 0.638 18 G C -0.734 174.225 174.900 0.099 0.000 1.344 18 G CA -0.348 44.816 45.100 0.107 0.000 0.855 18 G HN 0.984 nan 8.290 nan 0.000 0.537 19 T N 0.201 114.837 114.554 0.137 0.000 2.903 19 T HA 0.676 5.026 4.350 -0.000 0.000 0.299 19 T C -0.029 174.756 174.700 0.142 0.000 1.093 19 T CA -0.317 61.855 62.100 0.120 0.000 1.002 19 T CB 1.870 70.802 68.868 0.107 0.000 1.127 19 T HN 0.925 nan 8.240 nan 0.000 0.488 20 M N 3.528 123.155 119.600 0.046 0.000 2.043 20 M HA 0.504 4.984 4.480 -0.000 0.000 0.322 20 M C -1.595 174.750 176.300 0.074 0.000 0.962 20 M CA -0.886 54.357 55.300 -0.095 0.000 0.927 20 M CB 0.385 32.767 32.600 -0.363 0.000 1.466 20 M HN 0.639 nan 8.290 nan 0.000 0.412 21 F N 6.140 126.125 119.950 0.059 0.000 2.444 21 F HA 0.399 4.926 4.527 -0.000 0.000 0.360 21 F C -0.979 174.794 175.800 -0.045 0.000 1.106 21 F CA -0.324 57.694 58.000 0.031 0.000 1.170 21 F CB 0.615 39.702 39.000 0.146 0.000 1.113 21 F HN 0.265 nan 8.300 nan 0.000 0.521 22 V N 7.315 126.860 119.914 -0.615 0.000 2.432 22 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 22 V C 0.580 176.109 176.094 -0.943 0.000 1.046 22 V CA -0.620 61.365 62.300 -0.524 0.000 0.945 22 V CB 0.219 31.877 31.823 -0.275 0.000 0.992 22 V HN 0.658 nan 8.190 nan 0.000 0.471 23 H N 3.286 121.994 119.070 -0.603 0.000 2.603 23 H HA 0.147 4.703 4.556 -0.000 0.000 0.370 23 H C 1.054 176.245 175.328 -0.229 0.000 1.225 23 H CA -0.238 55.547 56.048 -0.438 0.000 1.410 23 H CB 1.497 31.170 29.762 -0.148 0.000 1.495 23 H HN 0.581 nan 8.280 nan 0.000 0.602 24 K N 0.812 121.224 120.400 0.020 0.000 2.020 24 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 24 K C 1.256 177.866 176.600 0.017 0.000 1.050 24 K CA 2.363 58.661 56.287 0.018 0.000 0.929 24 K CB -0.178 32.356 32.500 0.057 0.000 0.714 24 K HN 0.656 nan 8.250 nan 0.000 0.443 25 D N -1.777 118.644 120.400 0.036 0.000 2.310 25 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 25 D C 1.196 177.496 176.300 -0.001 0.000 0.965 25 D CA 1.291 55.299 54.000 0.013 0.000 0.879 25 D CB 0.072 40.876 40.800 0.006 0.000 0.921 25 D HN 0.537 nan 8.370 nan 0.000 0.510 26 G N -0.962 107.838 108.800 -0.001 0.000 2.205 26 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.180 26 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.180 26 G C 0.508 175.403 174.900 -0.008 0.000 1.004 26 G CA 0.131 45.223 45.100 -0.014 0.000 0.670 26 G HN 0.744 nan 8.290 nan 0.000 0.496 27 A N -0.142 122.676 122.820 -0.002 0.000 2.429 27 A HA 0.639 4.959 4.320 -0.000 0.000 0.242 27 A C 0.512 178.141 177.584 0.076 0.000 1.088 27 A CA 1.514 53.537 52.037 -0.024 0.000 0.784 27 A CB 0.376 19.255 19.000 -0.202 0.000 1.038 27 A HN 0.859 nan 8.150 nan 0.000 0.501 28 T N 1.168 115.770 114.554 0.081 0.000 2.937 28 T HA 0.539 4.889 4.350 -0.000 0.000 0.297 28 T C -0.838 173.954 174.700 0.153 0.000 0.991 28 T CA -0.196 61.972 62.100 0.114 0.000 0.990 28 T CB 1.278 70.196 68.868 0.085 0.000 0.991 28 T HN 0.633 nan 8.240 nan 0.000 0.440 29 T N 3.505 118.149 114.554 0.150 0.000 2.833 29 T HA 0.350 4.700 4.350 -0.000 0.000 0.297 29 T C -0.670 173.934 174.700 -0.159 0.000 1.015 29 T CA -0.667 61.448 62.100 0.025 0.000 0.963 29 T CB 0.300 69.200 68.868 0.053 0.000 0.955 29 T HN 0.462 nan 8.240 nan 0.000 0.449 30 H N 2.184 121.145 119.070 -0.183 0.000 2.723 30 H HA 0.455 5.011 4.556 -0.000 0.000 0.294 30 H C -0.546 174.681 175.328 -0.169 0.000 1.079 30 H CA -0.431 55.565 56.048 -0.086 0.000 1.411 30 H CB 0.091 29.843 29.762 -0.017 0.000 1.439 30 H HN 0.479 nan 8.280 nan 0.000 0.474 31 F N 0.992 121.042 119.950 0.165 0.000 2.425 31 F HA 0.175 4.702 4.527 -0.000 0.000 0.331 31 F C 1.275 177.144 175.800 0.114 0.000 1.085 31 F CA -0.815 57.263 58.000 0.129 0.000 1.028 31 F CB 1.164 40.198 39.000 0.056 0.000 1.177 31 F HN 0.688 nan 8.300 nan 0.000 0.487 32 C N -1.048 118.443 119.300 0.318 0.000 2.634 32 C HA 0.485 4.945 4.460 -0.000 0.000 0.268 32 C C 0.560 175.648 174.990 0.163 0.000 1.322 32 C CA 0.289 59.432 59.018 0.208 0.000 1.737 32 C CB -1.490 26.360 27.740 0.184 0.000 1.976 32 C HN 0.745 nan 8.230 nan 0.000 0.547 33 S N -0.261 115.538 115.700 0.165 0.000 2.611 33 S HA 0.439 4.909 4.470 -0.000 0.000 0.268 33 S C 0.402 174.989 174.600 -0.021 0.000 1.156 33 S CA 0.411 58.652 58.200 0.068 0.000 0.817 33 S CB 0.728 63.967 63.200 0.065 0.000 1.122 33 S HN 0.814 nan 8.310 nan 0.000 0.466 34 S N 0.855 116.511 115.700 -0.073 0.000 2.402 34 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 34 S C 1.676 176.180 174.600 -0.160 0.000 1.021 34 S CA 1.136 59.245 58.200 -0.152 0.000 0.974 34 S CB -0.718 62.409 63.200 -0.122 0.000 0.800 34 S HN 0.798 nan 8.310 nan 0.000 0.484 35 K N 0.588 120.930 120.400 -0.096 0.000 2.044 35 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 35 K C 2.080 178.659 176.600 -0.036 0.000 1.049 35 K CA 1.867 58.102 56.287 -0.087 0.000 0.927 35 K CB -0.582 31.851 32.500 -0.111 0.000 0.713 35 K HN 0.521 nan 8.250 nan 0.000 0.443 36 C N 1.064 120.371 119.300 0.012 0.000 2.476 36 C HA -0.013 4.447 4.460 -0.000 0.000 0.278 36 C C 2.321 177.014 174.990 -0.494 0.000 1.274 36 C CA 0.685 59.654 59.018 -0.081 0.000 1.713 36 C CB -0.724 27.160 27.740 0.240 0.000 2.039 36 C HN 0.576 nan 8.230 nan 0.000 0.484 37 E N 1.115 120.972 120.200 -0.572 0.000 2.085 37 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 37 E C 1.753 177.998 176.600 -0.592 0.000 0.994 37 E CA 1.160 56.934 56.400 -1.044 0.000 0.801 37 E CB -0.239 28.853 29.700 -1.014 0.000 0.743 37 E HN 0.616 nan 8.360 nan 0.000 0.453 38 N N 0.700 119.177 118.700 -0.372 0.000 2.216 38 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 38 N C 1.379 176.796 175.510 -0.155 0.000 1.017 38 N CA 0.842 53.751 53.050 -0.235 0.000 0.861 38 N CB -0.271 38.116 38.487 -0.166 0.000 0.986 38 N HN 0.145 nan 8.380 nan 0.000 0.428 39 N N 0.854 119.475 118.700 -0.131 0.000 2.244 39 N HA 0.002 4.742 4.740 -0.000 0.000 0.183 39 N C 1.685 177.198 175.510 0.004 0.000 1.016 39 N CA 1.039 54.103 53.050 0.023 0.000 0.866 39 N CB -0.059 38.580 38.487 0.254 0.000 0.980 39 N HN 0.205 nan 8.380 nan 0.000 0.430 40 A N 0.751 123.427 122.820 -0.240 0.000 1.898 40 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 40 A C 1.576 179.163 177.584 0.006 0.000 1.181 40 A CA 1.476 53.487 52.037 -0.043 0.000 0.620 40 A CB -0.358 18.588 19.000 -0.090 0.000 0.819 40 A HN 0.127 nan 8.150 nan 0.000 0.442 41 D N -0.028 120.307 120.400 -0.108 0.000 2.263 41 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 41 D C 1.589 177.869 176.300 -0.032 0.000 0.971 41 D CA 0.727 54.670 54.000 -0.095 0.000 0.867 41 D CB -0.201 40.499 40.800 -0.168 0.000 0.929 41 D HN 0.450 nan 8.370 nan 0.000 0.492 42 L N -0.629 120.589 121.223 -0.008 0.000 2.610 42 L HA 0.109 4.449 4.340 -0.000 0.000 0.232 42 L C 1.604 178.505 176.870 0.051 0.000 1.149 42 L CA 0.461 55.313 54.840 0.021 0.000 0.872 42 L CB -0.132 41.947 42.059 0.034 0.000 0.992 42 L HN 0.121 nan 8.230 nan 0.000 0.447 43 G N 0.421 109.264 108.800 0.072 0.000 2.179 43 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 43 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 43 G C 0.369 175.338 174.900 0.116 0.000 0.977 43 G CA -0.217 44.938 45.100 0.091 0.000 0.641 43 G HN 0.363 nan 8.290 nan 0.000 0.533 44 R N 0.961 121.550 120.500 0.148 0.000 2.491 44 R HA 0.422 4.762 4.340 -0.000 0.000 0.283 44 R C 0.108 176.531 176.300 0.205 0.000 1.072 44 R CA 0.083 56.283 56.100 0.166 0.000 1.048 44 R CB 0.573 30.996 30.300 0.204 0.000 0.983 44 R HN 0.490 nan 8.270 nan 0.000 0.450 45 E N 1.278 121.524 120.200 0.077 0.000 2.216 45 E HA 0.156 4.506 4.350 -0.000 0.000 0.279 45 E C 0.504 176.985 176.600 -0.198 0.000 0.997 45 E CA -0.349 56.032 56.400 -0.032 0.000 0.817 45 E CB 1.620 31.295 29.700 -0.042 0.000 1.096 45 E HN 0.693 nan 8.360 nan 0.000 0.393 46 A N 4.038 126.550 122.820 -0.514 0.000 1.986 46 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 46 A C 1.852 179.193 177.584 -0.406 0.000 1.171 46 A CA 1.487 53.114 52.037 -0.682 0.000 0.640 46 A CB -0.344 18.114 19.000 -0.903 0.000 0.811 46 A HN 0.613 nan 8.150 nan 0.000 0.451 47 R N -0.326 120.011 120.500 -0.273 0.000 2.152 47 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 47 R C 1.062 177.270 176.300 -0.153 0.000 1.117 47 R CA 1.319 57.307 56.100 -0.188 0.000 0.981 47 R CB -0.359 29.863 30.300 -0.131 0.000 0.870 47 R HN 0.540 nan 8.270 nan 0.000 0.451 48 N N 0.501 119.119 118.700 -0.137 0.000 2.424 48 N HA 0.030 4.770 4.740 -0.000 0.000 0.178 48 N C 0.257 175.709 175.510 -0.096 0.000 1.060 48 N CA 0.578 53.577 53.050 -0.086 0.000 0.901 48 N CB 0.330 38.793 38.487 -0.041 0.000 0.979 48 N HN 0.151 nan 8.380 nan 0.000 0.451 49 L N 1.392 122.500 121.223 -0.192 0.000 2.257 49 L HA 0.245 4.585 4.340 -0.000 0.000 0.290 49 L C 1.214 177.863 176.870 -0.369 0.000 1.044 49 L CA -0.326 54.354 54.840 -0.266 0.000 0.810 49 L CB 1.486 43.276 42.059 -0.448 0.000 1.193 49 L HN -0.050 nan 8.230 nan 0.000 0.425 50 E N 3.865 123.970 120.200 -0.157 0.000 2.077 50 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 50 E C 1.688 178.250 176.600 -0.065 0.000 0.989 50 E CA 1.633 57.985 56.400 -0.080 0.000 0.800 50 E CB -0.013 29.707 29.700 0.033 0.000 0.746 50 E HN 0.815 nan 8.360 nan 0.000 0.452 51 W N 1.375 122.690 121.300 0.025 0.000 2.387 51 W HA -0.016 4.644 4.660 -0.000 0.000 0.272 51 W C 0.550 177.089 176.519 0.033 0.000 1.224 51 W CA 0.400 57.763 57.345 0.030 0.000 1.210 51 W CB -1.132 28.352 29.460 0.038 0.000 1.125 51 W HN -0.214 nan 8.180 nan 0.000 0.572 52 T N 2.733 116.978 114.554 -0.515 0.000 2.884 52 T HA 0.003 4.353 4.350 -0.000 0.000 0.298 52 T C 0.752 175.334 174.700 -0.196 0.000 0.998 52 T CA -0.012 61.809 62.100 -0.465 0.000 1.124 52 T CB 1.256 69.633 68.868 -0.818 0.000 0.931 52 T HN -0.097 nan 8.240 nan 0.000 0.531 53 D N 2.206 122.550 120.400 -0.095 0.000 2.144 53 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 53 D C 2.165 178.408 176.300 -0.094 0.000 0.984 53 D CA 1.280 55.246 54.000 -0.057 0.000 0.834 53 D CB -0.203 40.588 40.800 -0.015 0.000 0.955 53 D HN 0.512 nan 8.370 nan 0.000 0.465 54 T N 0.206 114.675 114.554 -0.141 0.000 2.699 54 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 54 T C 1.894 176.506 174.700 -0.147 0.000 1.036 54 T CA 1.719 63.728 62.100 -0.152 0.000 1.147 54 T CB -0.258 68.479 68.868 -0.218 0.000 0.862 54 T HN 0.226 nan 8.240 nan 0.000 0.446 55 A N 1.208 123.919 122.820 -0.182 0.000 1.929 55 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 55 A C 1.603 179.129 177.584 -0.098 0.000 1.176 55 A CA 0.694 52.641 52.037 -0.150 0.000 0.628 55 A CB -0.180 18.706 19.000 -0.190 0.000 0.816 55 A HN 0.397 nan 8.150 nan 0.000 0.444 56 R N 0.000 120.449 120.500 -0.085 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 56 R CB 0.000 30.283 30.300 -0.028 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000