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 2otj_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 0.000 176.279 176.300 -0.034 0.000 0.893 4 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 4 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 5 E N 0.617 120.789 120.200 -0.047 0.000 2.272 5 E HA 0.243 4.593 4.350 -0.000 0.000 0.269 5 E C -1.177 175.426 176.600 0.004 0.000 0.877 5 E CA -0.648 55.745 56.400 -0.012 0.000 0.755 5 E CB 1.998 31.686 29.700 -0.021 0.000 1.192 5 E HN 0.571 nan 8.360 nan 0.000 0.422 6 C N 4.940 124.270 119.300 0.051 0.000 2.648 6 C HA 0.053 4.513 4.460 -0.000 0.000 0.406 6 C C 0.949 175.968 174.990 0.049 0.000 1.406 6 C CA -0.248 58.822 59.018 0.086 0.000 1.610 6 C CB -0.834 27.002 27.740 0.161 0.000 2.451 6 C HN 0.747 nan 8.230 nan 0.000 0.608 7 D N 2.983 123.386 120.400 0.006 0.000 2.403 7 D HA -0.070 4.570 4.640 -0.000 0.000 0.227 7 D C 0.805 177.106 176.300 0.000 0.000 0.995 7 D CA 1.252 55.236 54.000 -0.026 0.000 0.928 7 D CB 0.040 40.809 40.800 -0.052 0.000 0.887 7 D HN 0.902 nan 8.370 nan 0.000 0.529 8 Y N -0.054 120.203 120.300 -0.072 0.000 2.763 8 Y HA -0.033 4.516 4.550 -0.000 0.000 0.230 8 Y C 2.406 178.299 175.900 -0.011 0.000 1.030 8 Y CA 0.688 58.787 58.100 -0.001 0.000 1.462 8 Y CB -0.407 38.141 38.460 0.147 0.000 1.299 8 Y HN 0.115 nan 8.280 nan 0.000 0.491 9 C N 0.098 119.516 119.300 0.197 0.000 2.481 9 C HA 0.467 4.927 4.460 -0.000 0.000 0.275 9 C C 1.993 176.973 174.990 -0.017 0.000 1.419 9 C CA 0.520 59.552 59.018 0.024 0.000 1.773 9 C CB -0.586 27.279 27.740 0.209 0.000 1.862 9 C HN 1.012 nan 8.230 nan 0.000 0.530 10 G N 0.930 109.743 108.800 0.022 0.000 2.176 10 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 10 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 10 G C 0.254 175.171 174.900 0.028 0.000 0.979 10 G CA 0.962 46.062 45.100 0.001 0.000 0.641 10 G HN 1.201 nan 8.290 nan 0.000 0.530 11 T N -0.815 113.779 114.554 0.067 0.000 2.828 11 T HA 0.492 4.842 4.350 -0.000 0.000 0.290 11 T C -0.135 174.602 174.700 0.061 0.000 1.019 11 T CA -0.060 62.082 62.100 0.070 0.000 1.031 11 T CB 1.520 70.450 68.868 0.103 0.000 1.001 11 T HN 0.074 nan 8.240 nan 0.000 0.531 12 D N 1.303 121.733 120.400 0.049 0.000 2.383 12 D HA 0.211 4.851 4.640 -0.000 0.000 0.252 12 D C 0.260 176.591 176.300 0.053 0.000 1.166 12 D CA -0.013 54.010 54.000 0.038 0.000 0.879 12 D CB 0.568 41.384 40.800 0.026 0.000 1.164 12 D HN 0.505 nan 8.370 nan 0.000 0.462 13 I N 2.379 122.981 120.570 0.053 0.000 2.421 13 I HA -0.056 4.114 4.170 -0.000 0.000 0.291 13 I C 0.955 177.104 176.117 0.053 0.000 1.089 13 I CA -0.358 60.983 61.300 0.068 0.000 1.354 13 I CB 0.285 38.334 38.000 0.082 0.000 1.413 13 I HN 0.229 nan 8.210 nan 0.000 0.513 14 E N 11.001 131.233 120.200 0.053 0.000 2.585 14 E HA 0.020 4.370 4.350 -0.000 0.000 0.252 14 E C -2.115 174.510 176.600 0.042 0.000 0.981 14 E CA -1.126 55.299 56.400 0.042 0.000 0.943 14 E CB 0.342 30.067 29.700 0.040 0.000 0.923 14 E HN 0.240 nan 8.360 nan 0.000 0.486 15 P HA 0.048 nan 4.420 nan 0.000 0.265 15 P C 0.345 177.666 177.300 0.034 0.000 1.187 15 P CA 0.916 64.035 63.100 0.033 0.000 0.766 15 P CB 0.640 32.354 31.700 0.024 0.000 0.820 16 G N 0.918 109.742 108.800 0.039 0.000 2.212 16 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.255 16 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.255 16 G C -0.062 174.862 174.900 0.041 0.000 1.062 16 G CA 0.138 45.260 45.100 0.037 0.000 0.815 16 G HN 0.785 nan 8.290 nan 0.000 0.497 17 T N -1.449 113.136 114.554 0.052 0.000 2.802 17 T HA 0.867 5.217 4.350 -0.000 0.000 0.311 17 T C 0.450 175.198 174.700 0.080 0.000 1.405 17 T CA 0.904 63.039 62.100 0.058 0.000 1.016 17 T CB 1.731 70.631 68.868 0.054 0.000 1.352 17 T HN 2.225 nan 8.240 nan 0.000 0.498 18 G N 1.028 109.879 108.800 0.085 0.000 2.756 18 G HA2 0.117 4.077 3.960 -0.000 0.000 0.678 18 G HA3 0.117 4.077 3.960 -0.000 0.000 0.678 18 G C -0.712 174.261 174.900 0.121 0.000 1.349 18 G CA -0.385 44.786 45.100 0.119 0.000 0.847 18 G HN 0.926 nan 8.290 nan 0.000 0.548 19 T N 0.824 115.475 114.554 0.162 0.000 2.900 19 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 19 T C 0.090 174.907 174.700 0.196 0.000 1.044 19 T CA -0.448 61.742 62.100 0.151 0.000 0.995 19 T CB 1.841 70.780 68.868 0.118 0.000 1.072 19 T HN 0.831 nan 8.240 nan 0.000 0.473 20 M N 3.591 123.253 119.600 0.104 0.000 2.125 20 M HA 0.534 5.014 4.480 -0.000 0.000 0.321 20 M C -1.764 174.602 176.300 0.110 0.000 0.983 20 M CA -0.904 54.380 55.300 -0.026 0.000 0.934 20 M CB 0.741 33.178 32.600 -0.272 0.000 1.542 20 M HN 0.658 nan 8.290 nan 0.000 0.424 21 F N 6.216 126.189 119.950 0.038 0.000 2.411 21 F HA 0.460 4.987 4.527 -0.000 0.000 0.355 21 F C -1.087 174.698 175.800 -0.025 0.000 1.117 21 F CA -0.588 57.426 58.000 0.024 0.000 1.139 21 F CB 0.860 39.931 39.000 0.118 0.000 1.120 21 F HN 0.261 nan 8.300 nan 0.000 0.493 22 V N 7.404 126.952 119.914 -0.609 0.000 2.353 22 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 22 V C 0.676 176.248 176.094 -0.869 0.000 1.049 22 V CA -0.619 61.371 62.300 -0.517 0.000 0.896 22 V CB -0.371 31.297 31.823 -0.259 0.000 1.025 22 V HN 0.699 nan 8.190 nan 0.000 0.475 23 H N 3.042 121.685 119.070 -0.711 0.000 2.801 23 H HA 0.036 4.592 4.556 -0.000 0.000 0.377 23 H C 1.195 176.372 175.328 -0.251 0.000 1.304 23 H CA 0.289 56.051 56.048 -0.477 0.000 1.451 23 H CB 1.432 31.100 29.762 -0.156 0.000 1.474 23 H HN 0.518 nan 8.280 nan 0.000 0.620 24 K N 0.529 120.940 120.400 0.019 0.000 1.991 24 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 24 K C 1.458 178.063 176.600 0.008 0.000 1.049 24 K CA 2.156 58.449 56.287 0.011 0.000 0.932 24 K CB -0.241 32.287 32.500 0.047 0.000 0.717 24 K HN 0.661 nan 8.250 nan 0.000 0.441 25 D N -1.675 118.740 120.400 0.026 0.000 2.265 25 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 25 D C 1.254 177.548 176.300 -0.010 0.000 0.977 25 D CA 1.544 55.547 54.000 0.005 0.000 0.871 25 D CB -0.106 40.694 40.800 0.000 0.000 0.925 25 D HN 0.555 nan 8.370 nan 0.000 0.485 26 G N -0.895 107.897 108.800 -0.014 0.000 2.367 26 G HA2 0.004 3.964 3.960 -0.000 0.000 0.181 26 G HA3 0.004 3.964 3.960 -0.000 0.000 0.181 26 G C 0.547 175.429 174.900 -0.030 0.000 1.000 26 G CA 0.196 45.280 45.100 -0.027 0.000 0.693 26 G HN 0.734 nan 8.290 nan 0.000 0.480 27 A N -0.076 122.720 122.820 -0.040 0.000 2.504 27 A HA 0.598 4.918 4.320 -0.000 0.000 0.242 27 A C 0.538 178.128 177.584 0.010 0.000 1.100 27 A CA 1.703 53.690 52.037 -0.084 0.000 0.786 27 A CB 0.231 19.062 19.000 -0.281 0.000 1.050 27 A HN 0.914 nan 8.150 nan 0.000 0.512 28 T N 0.468 115.032 114.554 0.017 0.000 2.952 28 T HA 0.601 4.951 4.350 -0.000 0.000 0.305 28 T C -0.935 173.819 174.700 0.089 0.000 1.064 28 T CA -0.236 61.902 62.100 0.063 0.000 1.008 28 T CB 1.618 70.489 68.868 0.005 0.000 1.078 28 T HN 0.662 nan 8.240 nan 0.000 0.459 29 T N 3.053 117.663 114.554 0.093 0.000 2.906 29 T HA 0.366 4.716 4.350 -0.000 0.000 0.302 29 T C -0.947 173.626 174.700 -0.211 0.000 1.002 29 T CA -0.684 61.410 62.100 -0.009 0.000 0.988 29 T CB 0.374 69.283 68.868 0.069 0.000 0.972 29 T HN 0.501 nan 8.240 nan 0.000 0.447 30 H N 2.004 120.986 119.070 -0.146 0.000 2.668 30 H HA 0.501 5.057 4.556 -0.000 0.000 0.303 30 H C -0.633 174.602 175.328 -0.156 0.000 1.074 30 H CA -0.290 55.725 56.048 -0.055 0.000 1.406 30 H CB 0.254 30.014 29.762 -0.004 0.000 1.442 30 H HN 0.468 nan 8.280 nan 0.000 0.482 31 F N 0.990 121.044 119.950 0.175 0.000 2.480 31 F HA 0.179 4.706 4.527 -0.000 0.000 0.329 31 F C 1.195 177.065 175.800 0.116 0.000 1.091 31 F CA -0.852 57.225 58.000 0.129 0.000 0.972 31 F CB 1.231 40.262 39.000 0.050 0.000 1.150 31 F HN 0.717 nan 8.300 nan 0.000 0.467 32 C N -0.988 118.500 119.300 0.313 0.000 2.533 32 C HA 0.413 4.873 4.460 -0.000 0.000 0.272 32 C C 0.687 175.773 174.990 0.161 0.000 1.371 32 C CA 0.344 59.486 59.018 0.206 0.000 1.758 32 C CB -1.478 26.372 27.740 0.183 0.000 1.972 32 C HN 0.738 nan 8.230 nan 0.000 0.522 33 S N -0.264 115.533 115.700 0.161 0.000 2.636 33 S HA 0.462 4.932 4.470 -0.000 0.000 0.268 33 S C 0.450 175.044 174.600 -0.010 0.000 1.159 33 S CA 0.374 58.615 58.200 0.069 0.000 0.815 33 S CB 0.839 64.075 63.200 0.060 0.000 1.130 33 S HN 0.764 nan 8.310 nan 0.000 0.471 34 S N 0.870 116.533 115.700 -0.062 0.000 2.383 34 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 34 S C 1.702 176.209 174.600 -0.155 0.000 1.026 34 S CA 1.225 59.342 58.200 -0.137 0.000 0.981 34 S CB -0.769 62.365 63.200 -0.110 0.000 0.818 34 S HN 0.797 nan 8.310 nan 0.000 0.472 35 K N 0.657 120.999 120.400 -0.097 0.000 2.020 35 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 35 K C 2.201 178.766 176.600 -0.059 0.000 1.050 35 K CA 2.029 58.261 56.287 -0.092 0.000 0.929 35 K CB -0.715 31.717 32.500 -0.114 0.000 0.714 35 K HN 0.528 nan 8.250 nan 0.000 0.443 36 C N 1.187 120.488 119.300 0.003 0.000 2.436 36 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 36 C C 2.356 177.048 174.990 -0.496 0.000 1.241 36 C CA 0.968 59.919 59.018 -0.111 0.000 1.721 36 C CB -0.905 26.950 27.740 0.193 0.000 2.043 36 C HN 0.600 nan 8.230 nan 0.000 0.472 37 E N 0.991 120.830 120.200 -0.602 0.000 2.114 37 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 37 E C 1.791 178.009 176.600 -0.636 0.000 1.008 37 E CA 1.412 57.143 56.400 -1.116 0.000 0.810 37 E CB -0.300 28.840 29.700 -0.933 0.000 0.739 37 E HN 0.633 nan 8.360 nan 0.000 0.456 38 N N 0.615 119.082 118.700 -0.388 0.000 2.216 38 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 38 N C 1.473 176.886 175.510 -0.160 0.000 1.017 38 N CA 0.947 53.851 53.050 -0.242 0.000 0.861 38 N CB -0.331 38.056 38.487 -0.168 0.000 0.986 38 N HN 0.155 nan 8.380 nan 0.000 0.428 39 N N 1.121 119.743 118.700 -0.129 0.000 2.188 39 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 39 N C 1.736 177.261 175.510 0.026 0.000 1.018 39 N CA 1.210 54.273 53.050 0.023 0.000 0.858 39 N CB -0.187 38.436 38.487 0.227 0.000 0.989 39 N HN 0.213 nan 8.380 nan 0.000 0.426 40 A N 0.963 123.689 122.820 -0.156 0.000 1.877 40 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 40 A C 1.644 179.242 177.584 0.023 0.000 1.186 40 A CA 1.595 53.656 52.037 0.040 0.000 0.620 40 A CB -0.498 18.517 19.000 0.025 0.000 0.822 40 A HN 0.152 nan 8.150 nan 0.000 0.443 41 D N 0.004 120.345 120.400 -0.098 0.000 2.221 41 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 41 D C 1.586 177.867 176.300 -0.031 0.000 0.982 41 D CA 0.829 54.773 54.000 -0.094 0.000 0.857 41 D CB -0.211 40.490 40.800 -0.166 0.000 0.934 41 D HN 0.469 nan 8.370 nan 0.000 0.475 42 L N -0.422 120.797 121.223 -0.006 0.000 2.610 42 L HA 0.091 4.431 4.340 -0.000 0.000 0.232 42 L C 1.533 178.432 176.870 0.048 0.000 1.149 42 L CA 0.384 55.237 54.840 0.020 0.000 0.872 42 L CB -0.258 41.822 42.059 0.034 0.000 0.992 42 L HN 0.082 nan 8.230 nan 0.000 0.447 43 G N 0.684 109.525 108.800 0.067 0.000 2.148 43 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 43 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 43 G C 0.340 175.302 174.900 0.104 0.000 0.981 43 G CA -0.087 45.063 45.100 0.084 0.000 0.670 43 G HN 0.383 nan 8.290 nan 0.000 0.528 44 R N 0.443 121.025 120.500 0.137 0.000 2.490 44 R HA 0.501 4.841 4.340 -0.000 0.000 0.278 44 R C 0.029 176.436 176.300 0.178 0.000 1.069 44 R CA -0.206 55.983 56.100 0.148 0.000 1.080 44 R CB 0.742 31.151 30.300 0.182 0.000 1.030 44 R HN 0.461 nan 8.270 nan 0.000 0.491 45 E N 0.985 121.226 120.200 0.069 0.000 2.166 45 E HA 0.189 4.539 4.350 -0.000 0.000 0.275 45 E C 0.339 176.827 176.600 -0.187 0.000 0.941 45 E CA -0.402 55.977 56.400 -0.035 0.000 0.784 45 E CB 1.785 31.459 29.700 -0.042 0.000 1.115 45 E HN 0.702 nan 8.360 nan 0.000 0.399 46 A N 4.296 126.823 122.820 -0.489 0.000 1.958 46 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 46 A C 1.875 179.216 177.584 -0.405 0.000 1.178 46 A CA 1.647 53.288 52.037 -0.659 0.000 0.642 46 A CB -0.511 17.924 19.000 -0.942 0.000 0.816 46 A HN 0.666 nan 8.150 nan 0.000 0.453 47 R N -0.422 119.913 120.500 -0.275 0.000 2.189 47 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 47 R C 0.832 177.037 176.300 -0.157 0.000 1.092 47 R CA 1.225 57.208 56.100 -0.195 0.000 0.989 47 R CB -0.499 29.719 30.300 -0.136 0.000 0.876 47 R HN 0.486 nan 8.270 nan 0.000 0.457 48 N N 0.925 119.541 118.700 -0.141 0.000 2.422 48 N HA 0.064 4.804 4.740 -0.000 0.000 0.181 48 N C 0.153 175.606 175.510 -0.095 0.000 1.080 48 N CA 0.499 53.497 53.050 -0.087 0.000 0.893 48 N CB 0.391 38.852 38.487 -0.043 0.000 0.973 48 N HN 0.194 nan 8.380 nan 0.000 0.456 49 L N 1.541 122.645 121.223 -0.197 0.000 2.264 49 L HA 0.241 4.581 4.340 -0.000 0.000 0.287 49 L C 1.243 177.882 176.870 -0.384 0.000 1.039 49 L CA -0.301 54.372 54.840 -0.278 0.000 0.829 49 L CB 1.265 43.030 42.059 -0.490 0.000 1.211 49 L HN -0.070 nan 8.230 nan 0.000 0.427 50 E N 3.664 123.780 120.200 -0.140 0.000 2.147 50 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 50 E C 1.620 178.194 176.600 -0.043 0.000 1.005 50 E CA 1.949 58.312 56.400 -0.062 0.000 0.810 50 E CB -0.010 29.719 29.700 0.048 0.000 0.736 50 E HN 0.819 nan 8.360 nan 0.000 0.460 51 W N 1.236 122.552 121.300 0.026 0.000 2.465 51 W HA 0.024 4.684 4.660 -0.000 0.000 0.268 51 W C 0.319 176.859 176.519 0.035 0.000 1.242 51 W CA 0.322 57.685 57.345 0.031 0.000 1.248 51 W CB -1.100 28.384 29.460 0.039 0.000 1.118 51 W HN -0.253 nan 8.180 nan 0.000 0.587 52 T N 3.226 117.445 114.554 -0.558 0.000 2.888 52 T HA -0.047 4.303 4.350 -0.000 0.000 0.301 52 T C 0.792 175.378 174.700 -0.190 0.000 1.001 52 T CA 0.241 62.051 62.100 -0.483 0.000 1.147 52 T CB 1.119 69.549 68.868 -0.730 0.000 0.931 52 T HN -0.085 nan 8.240 nan 0.000 0.541 53 D N 2.515 122.865 120.400 -0.083 0.000 2.123 53 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 53 D C 2.164 178.414 176.300 -0.083 0.000 0.992 53 D CA 1.398 55.372 54.000 -0.044 0.000 0.833 53 D CB -0.175 40.621 40.800 -0.006 0.000 0.954 53 D HN 0.531 nan 8.370 nan 0.000 0.455 54 T N 0.455 114.932 114.554 -0.128 0.000 2.580 54 T HA -0.223 4.127 4.350 -0.000 0.000 0.265 54 T C 1.982 176.600 174.700 -0.137 0.000 1.063 54 T CA 2.107 64.123 62.100 -0.140 0.000 1.170 54 T CB -0.585 68.162 68.868 -0.201 0.000 0.863 54 T HN 0.229 nan 8.240 nan 0.000 0.418 55 A N 2.052 124.763 122.820 -0.181 0.000 1.958 55 A HA -0.129 4.191 4.320 -0.000 0.000 0.221 55 A C 1.624 179.149 177.584 -0.099 0.000 1.178 55 A CA 1.305 53.250 52.037 -0.154 0.000 0.642 55 A CB -0.489 18.390 19.000 -0.202 0.000 0.816 55 A HN 0.463 nan 8.150 nan 0.000 0.453 56 R N 0.000 120.450 120.500 -0.084 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.072 56.100 -0.047 0.000 0.000 56 R CB 0.000 30.284 30.300 -0.027 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000