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 1qvf_1_T 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 0.000 176.277 176.300 -0.038 0.000 0.893 4 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 4 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 5 E N 0.755 120.922 120.200 -0.055 0.000 2.266 5 E HA 0.250 4.600 4.350 -0.000 0.000 0.268 5 E C -1.108 175.487 176.600 -0.007 0.000 0.879 5 E CA -0.669 55.718 56.400 -0.021 0.000 0.762 5 E CB 2.020 31.702 29.700 -0.029 0.000 1.199 5 E HN 0.568 nan 8.360 nan 0.000 0.422 6 C N 5.003 124.325 119.300 0.035 0.000 2.663 6 C HA 0.072 4.532 4.460 -0.000 0.000 0.398 6 C C 0.931 175.936 174.990 0.024 0.000 1.356 6 C CA -0.382 58.675 59.018 0.064 0.000 1.629 6 C CB -1.036 26.785 27.740 0.135 0.000 2.402 6 C HN 0.721 nan 8.230 nan 0.000 0.598 7 D N 3.044 123.432 120.400 -0.020 0.000 2.411 7 D HA -0.100 4.540 4.640 -0.000 0.000 0.226 7 D C 0.804 177.098 176.300 -0.010 0.000 0.988 7 D CA 1.298 55.272 54.000 -0.042 0.000 0.938 7 D CB 0.066 40.830 40.800 -0.061 0.000 0.883 7 D HN 0.907 nan 8.370 nan 0.000 0.525 8 Y N -0.024 120.210 120.300 -0.110 0.000 2.687 8 Y HA -0.029 4.521 4.550 -0.000 0.000 0.246 8 Y C 2.408 178.288 175.900 -0.034 0.000 1.061 8 Y CA 0.703 58.779 58.100 -0.039 0.000 1.400 8 Y CB -0.443 38.070 38.460 0.089 0.000 1.325 8 Y HN 0.122 nan 8.280 nan 0.000 0.498 9 C N -0.203 119.144 119.300 0.078 0.000 2.533 9 C HA 0.541 5.001 4.460 -0.000 0.000 0.272 9 C C 1.990 176.937 174.990 -0.073 0.000 1.371 9 C CA 0.693 59.660 59.018 -0.085 0.000 1.758 9 C CB -0.250 27.553 27.740 0.106 0.000 1.972 9 C HN 0.980 nan 8.230 nan 0.000 0.522 10 G N 0.798 109.593 108.800 -0.009 0.000 2.232 10 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 10 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 10 G C 0.329 175.237 174.900 0.014 0.000 0.996 10 G CA 0.792 45.880 45.100 -0.019 0.000 0.626 10 G HN 1.182 nan 8.290 nan 0.000 0.509 11 T N -0.073 114.511 114.554 0.050 0.000 2.802 11 T HA 0.462 4.812 4.350 -0.000 0.000 0.305 11 T C -0.084 174.648 174.700 0.053 0.000 1.053 11 T CA 0.153 62.288 62.100 0.058 0.000 1.058 11 T CB 1.275 70.197 68.868 0.090 0.000 0.988 11 T HN 0.142 nan 8.240 nan 0.000 0.539 12 D N 0.948 121.374 120.400 0.043 0.000 2.390 12 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 12 D C 0.209 176.539 176.300 0.050 0.000 1.144 12 D CA 0.011 54.032 54.000 0.035 0.000 0.880 12 D CB 0.735 41.550 40.800 0.025 0.000 1.182 12 D HN 0.500 nan 8.370 nan 0.000 0.451 13 I N 2.249 122.848 120.570 0.049 0.000 2.363 13 I HA -0.046 4.124 4.170 -0.000 0.000 0.292 13 I C 0.857 177.006 176.117 0.053 0.000 1.075 13 I CA -0.446 60.893 61.300 0.065 0.000 1.333 13 I CB 0.418 38.465 38.000 0.078 0.000 1.415 13 I HN 0.243 nan 8.210 nan 0.000 0.502 14 E N 11.069 131.301 120.200 0.054 0.000 2.606 14 E HA 0.016 4.366 4.350 -0.000 0.000 0.248 14 E C -2.101 174.525 176.600 0.043 0.000 1.005 14 E CA -1.102 55.324 56.400 0.043 0.000 0.946 14 E CB 0.321 30.046 29.700 0.042 0.000 0.928 14 E HN 0.235 nan 8.360 nan 0.000 0.494 15 P HA 0.009 nan 4.420 nan 0.000 0.266 15 P C 0.418 177.740 177.300 0.036 0.000 1.186 15 P CA 0.994 64.115 63.100 0.035 0.000 0.767 15 P CB 0.534 32.249 31.700 0.025 0.000 0.820 16 G N 0.750 109.574 108.800 0.040 0.000 2.246 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.273 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.273 16 G C -0.059 174.867 174.900 0.042 0.000 1.055 16 G CA 0.303 45.425 45.100 0.038 0.000 0.851 16 G HN 0.796 nan 8.290 nan 0.000 0.500 17 T N -1.435 113.151 114.554 0.054 0.000 2.821 17 T HA 0.874 5.224 4.350 -0.000 0.000 0.306 17 T C 0.453 175.203 174.700 0.083 0.000 1.313 17 T CA 0.821 62.957 62.100 0.060 0.000 1.012 17 T CB 1.830 70.732 68.868 0.056 0.000 1.298 17 T HN 2.197 nan 8.240 nan 0.000 0.502 18 G N 0.979 109.832 108.800 0.087 0.000 2.756 18 G HA2 0.111 4.071 3.960 -0.000 0.000 0.678 18 G HA3 0.111 4.071 3.960 -0.000 0.000 0.678 18 G C -0.701 174.271 174.900 0.120 0.000 1.349 18 G CA -0.439 44.733 45.100 0.121 0.000 0.847 18 G HN 0.898 nan 8.290 nan 0.000 0.548 19 T N 0.839 115.489 114.554 0.160 0.000 2.893 19 T HA 0.689 5.039 4.350 -0.000 0.000 0.291 19 T C 0.129 174.935 174.700 0.177 0.000 1.028 19 T CA -0.382 61.803 62.100 0.142 0.000 0.995 19 T CB 1.757 70.687 68.868 0.104 0.000 1.051 19 T HN 0.798 nan 8.240 nan 0.000 0.470 20 M N 3.744 123.385 119.600 0.069 0.000 2.125 20 M HA 0.533 5.013 4.480 -0.000 0.000 0.321 20 M C -1.712 174.635 176.300 0.078 0.000 0.983 20 M CA -0.888 54.366 55.300 -0.076 0.000 0.934 20 M CB 0.633 33.024 32.600 -0.349 0.000 1.542 20 M HN 0.638 nan 8.290 nan 0.000 0.424 21 F N 5.964 125.924 119.950 0.016 0.000 2.411 21 F HA 0.518 5.045 4.527 -0.000 0.000 0.350 21 F C -1.188 174.557 175.800 -0.092 0.000 1.114 21 F CA -0.540 57.447 58.000 -0.023 0.000 1.135 21 F CB 0.980 40.010 39.000 0.050 0.000 1.120 21 F HN 0.260 nan 8.300 nan 0.000 0.495 22 V N 7.148 126.592 119.914 -0.784 0.000 2.348 22 V HA 0.200 4.320 4.120 -0.000 0.000 0.270 22 V C 0.427 175.937 176.094 -0.973 0.000 1.037 22 V CA -0.693 61.243 62.300 -0.607 0.000 0.872 22 V CB 0.237 31.870 31.823 -0.317 0.000 1.002 22 V HN 0.709 nan 8.190 nan 0.000 0.464 23 H N 3.132 121.830 119.070 -0.620 0.000 2.660 23 H HA 0.110 4.666 4.556 -0.000 0.000 0.374 23 H C 1.105 176.304 175.328 -0.216 0.000 1.291 23 H CA -0.034 55.779 56.048 -0.391 0.000 1.437 23 H CB 1.491 31.197 29.762 -0.094 0.000 1.509 23 H HN 0.541 nan 8.280 nan 0.000 0.614 24 K N 0.642 121.066 120.400 0.039 0.000 2.020 24 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 24 K C 1.353 177.963 176.600 0.016 0.000 1.050 24 K CA 2.251 58.550 56.287 0.020 0.000 0.929 24 K CB -0.202 32.331 32.500 0.055 0.000 0.714 24 K HN 0.662 nan 8.250 nan 0.000 0.443 25 D N -1.708 118.714 120.400 0.036 0.000 2.309 25 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 25 D C 1.203 177.503 176.300 0.001 0.000 0.968 25 D CA 1.371 55.379 54.000 0.014 0.000 0.882 25 D CB 0.014 40.818 40.800 0.007 0.000 0.918 25 D HN 0.533 nan 8.370 nan 0.000 0.503 26 G N -0.817 107.984 108.800 0.002 0.000 2.231 26 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.206 26 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.206 26 G C 0.524 175.424 174.900 -0.000 0.000 0.996 26 G CA 0.191 45.284 45.100 -0.012 0.000 0.645 26 G HN 0.784 nan 8.290 nan 0.000 0.498 27 A N 0.048 122.871 122.820 0.005 0.000 2.492 27 A HA 0.612 4.932 4.320 -0.000 0.000 0.236 27 A C 0.568 178.224 177.584 0.120 0.000 1.078 27 A CA 1.624 53.653 52.037 -0.013 0.000 0.773 27 A CB 0.319 19.201 19.000 -0.196 0.000 1.023 27 A HN 0.814 nan 8.150 nan 0.000 0.504 28 T N 1.098 115.717 114.554 0.110 0.000 2.841 28 T HA 0.626 4.976 4.350 -0.000 0.000 0.283 28 T C -0.677 174.129 174.700 0.177 0.000 1.000 28 T CA -0.181 61.998 62.100 0.132 0.000 0.977 28 T CB 1.459 70.367 68.868 0.067 0.000 0.979 28 T HN 0.631 nan 8.240 nan 0.000 0.446 29 T N 3.196 117.846 114.554 0.160 0.000 2.906 29 T HA 0.342 4.692 4.350 -0.000 0.000 0.302 29 T C -0.913 173.713 174.700 -0.123 0.000 1.002 29 T CA -0.694 61.453 62.100 0.078 0.000 0.988 29 T CB 0.289 69.268 68.868 0.185 0.000 0.972 29 T HN 0.495 nan 8.240 nan 0.000 0.447 30 H N 1.933 120.925 119.070 -0.130 0.000 2.580 30 H HA 0.550 5.106 4.556 -0.000 0.000 0.322 30 H C -0.634 174.577 175.328 -0.195 0.000 1.082 30 H CA -0.346 55.670 56.048 -0.054 0.000 1.383 30 H CB 0.346 30.108 29.762 -0.000 0.000 1.450 30 H HN 0.460 nan 8.280 nan 0.000 0.505 31 F N 0.640 120.695 119.950 0.175 0.000 2.508 31 F HA 0.200 4.727 4.527 -0.000 0.000 0.325 31 F C 1.074 176.946 175.800 0.120 0.000 1.090 31 F CA -0.892 57.187 58.000 0.131 0.000 0.945 31 F CB 1.306 40.336 39.000 0.051 0.000 1.156 31 F HN 0.722 nan 8.300 nan 0.000 0.463 32 C N -1.168 118.322 119.300 0.317 0.000 2.533 32 C HA 0.455 4.915 4.460 -0.000 0.000 0.272 32 C C 0.638 175.731 174.990 0.172 0.000 1.371 32 C CA 0.303 59.447 59.018 0.211 0.000 1.758 32 C CB -1.494 26.355 27.740 0.182 0.000 1.972 32 C HN 0.728 nan 8.230 nan 0.000 0.522 33 S N -0.256 115.555 115.700 0.184 0.000 2.611 33 S HA 0.461 4.931 4.470 -0.000 0.000 0.268 33 S C 0.435 175.043 174.600 0.014 0.000 1.156 33 S CA 0.388 58.642 58.200 0.090 0.000 0.817 33 S CB 0.849 64.100 63.200 0.084 0.000 1.122 33 S HN 0.787 nan 8.310 nan 0.000 0.466 34 S N 0.905 116.578 115.700 -0.045 0.000 2.383 34 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 34 S C 1.690 176.216 174.600 -0.124 0.000 1.026 34 S CA 1.253 59.381 58.200 -0.120 0.000 0.981 34 S CB -0.753 62.388 63.200 -0.098 0.000 0.818 34 S HN 0.804 nan 8.310 nan 0.000 0.472 35 K N 0.523 120.884 120.400 -0.066 0.000 2.044 35 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 35 K C 2.173 178.776 176.600 0.006 0.000 1.049 35 K CA 1.885 58.137 56.287 -0.059 0.000 0.927 35 K CB -0.640 31.805 32.500 -0.092 0.000 0.713 35 K HN 0.530 nan 8.250 nan 0.000 0.443 36 C N 1.179 120.529 119.300 0.084 0.000 2.473 36 C HA -0.052 4.408 4.460 -0.000 0.000 0.279 36 C C 2.319 177.101 174.990 -0.346 0.000 1.250 36 C CA 0.974 60.032 59.018 0.066 0.000 1.713 36 C CB -0.885 27.067 27.740 0.352 0.000 2.066 36 C HN 0.599 nan 8.230 nan 0.000 0.474 37 E N 1.128 121.017 120.200 -0.519 0.000 2.086 37 E HA -0.264 4.086 4.350 -0.000 0.000 0.205 37 E C 1.787 178.044 176.600 -0.573 0.000 1.027 37 E CA 1.573 57.342 56.400 -1.051 0.000 0.830 37 E CB -0.405 28.673 29.700 -1.037 0.000 0.751 37 E HN 0.611 nan 8.360 nan 0.000 0.456 38 N N 0.728 119.215 118.700 -0.355 0.000 2.120 38 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 38 N C 1.523 176.945 175.510 -0.147 0.000 1.024 38 N CA 1.133 54.050 53.050 -0.223 0.000 0.852 38 N CB -0.407 37.988 38.487 -0.152 0.000 1.003 38 N HN 0.177 nan 8.380 nan 0.000 0.424 39 N N 0.791 119.429 118.700 -0.103 0.000 2.244 39 N HA -0.032 4.708 4.740 -0.000 0.000 0.183 39 N C 1.690 177.205 175.510 0.008 0.000 1.016 39 N CA 1.136 54.211 53.050 0.040 0.000 0.866 39 N CB -0.098 38.555 38.487 0.277 0.000 0.980 39 N HN 0.237 nan 8.380 nan 0.000 0.430 40 A N 0.734 123.429 122.820 -0.208 0.000 1.872 40 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 40 A C 1.619 179.182 177.584 -0.034 0.000 1.187 40 A CA 1.354 53.338 52.037 -0.087 0.000 0.614 40 A CB -0.374 18.526 19.000 -0.166 0.000 0.826 40 A HN 0.135 nan 8.150 nan 0.000 0.442 41 D N 0.064 120.385 120.400 -0.132 0.000 2.265 41 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 41 D C 1.616 177.888 176.300 -0.048 0.000 0.977 41 D CA 0.778 54.709 54.000 -0.115 0.000 0.871 41 D CB -0.162 40.530 40.800 -0.181 0.000 0.925 41 D HN 0.450 nan 8.370 nan 0.000 0.485 42 L N -0.600 120.610 121.223 -0.021 0.000 2.552 42 L HA 0.079 4.419 4.340 -0.000 0.000 0.227 42 L C 1.612 178.505 176.870 0.038 0.000 1.146 42 L CA 0.525 55.372 54.840 0.010 0.000 0.858 42 L CB -0.084 41.991 42.059 0.027 0.000 0.969 42 L HN 0.111 nan 8.230 nan 0.000 0.451 43 G N 0.468 109.301 108.800 0.055 0.000 2.157 43 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 43 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 43 G C 0.305 175.267 174.900 0.103 0.000 0.979 43 G CA -0.252 44.894 45.100 0.077 0.000 0.650 43 G HN 0.335 nan 8.290 nan 0.000 0.529 44 R N 0.607 121.187 120.500 0.134 0.000 2.531 44 R HA 0.515 4.855 4.340 -0.000 0.000 0.273 44 R C -0.014 176.408 176.300 0.203 0.000 1.070 44 R CA -0.142 56.049 56.100 0.152 0.000 1.112 44 R CB 0.680 31.088 30.300 0.179 0.000 1.049 44 R HN 0.457 nan 8.270 nan 0.000 0.508 45 E N 1.059 121.318 120.200 0.098 0.000 2.151 45 E HA 0.190 4.540 4.350 -0.000 0.000 0.275 45 E C 0.312 176.817 176.600 -0.160 0.000 0.936 45 E CA -0.407 55.999 56.400 0.010 0.000 0.777 45 E CB 1.782 31.471 29.700 -0.019 0.000 1.108 45 E HN 0.703 nan 8.360 nan 0.000 0.401 46 A N 4.261 126.791 122.820 -0.483 0.000 2.009 46 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 46 A C 1.888 179.214 177.584 -0.430 0.000 1.175 46 A CA 1.608 53.216 52.037 -0.714 0.000 0.651 46 A CB -0.443 17.917 19.000 -1.066 0.000 0.815 46 A HN 0.616 nan 8.150 nan 0.000 0.459 47 R N -0.377 119.951 120.500 -0.287 0.000 2.152 47 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 47 R C 0.741 176.943 176.300 -0.164 0.000 1.117 47 R CA 1.296 57.276 56.100 -0.201 0.000 0.981 47 R CB -0.451 29.768 30.300 -0.136 0.000 0.870 47 R HN 0.565 nan 8.270 nan 0.000 0.451 48 N N 0.604 119.219 118.700 -0.142 0.000 2.336 48 N HA 0.071 4.811 4.740 -0.000 0.000 0.189 48 N C 0.003 175.454 175.510 -0.099 0.000 1.113 48 N CA 0.381 53.377 53.050 -0.090 0.000 0.858 48 N CB 0.550 39.012 38.487 -0.042 0.000 0.970 48 N HN 0.159 nan 8.380 nan 0.000 0.471 49 L N 1.355 122.454 121.223 -0.206 0.000 2.277 49 L HA 0.255 4.595 4.340 -0.000 0.000 0.284 49 L C 1.203 177.841 176.870 -0.386 0.000 1.028 49 L CA -0.270 54.398 54.840 -0.288 0.000 0.835 49 L CB 1.406 43.154 42.059 -0.519 0.000 1.215 49 L HN -0.090 nan 8.230 nan 0.000 0.425 50 E N 3.361 123.471 120.200 -0.150 0.000 2.333 50 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 50 E C 1.318 177.889 176.600 -0.048 0.000 1.010 50 E CA 1.468 57.824 56.400 -0.074 0.000 0.841 50 E CB 0.108 29.828 29.700 0.032 0.000 0.757 50 E HN 0.772 nan 8.360 nan 0.000 0.508 51 W N 0.521 121.831 121.300 0.017 0.000 2.770 51 W HA 0.151 4.811 4.660 -0.000 0.000 0.256 51 W C 0.193 176.725 176.519 0.022 0.000 1.291 51 W CA -0.013 57.346 57.345 0.022 0.000 1.396 51 W CB -0.783 28.697 29.460 0.033 0.000 1.114 51 W HN -0.292 nan 8.180 nan 0.000 0.637 52 T N 3.337 117.513 114.554 -0.630 0.000 2.870 52 T HA -0.038 4.312 4.350 -0.000 0.000 0.300 52 T C 0.752 175.315 174.700 -0.228 0.000 0.989 52 T CA 0.254 62.026 62.100 -0.547 0.000 1.139 52 T CB 1.239 69.653 68.868 -0.757 0.000 0.920 52 T HN -0.107 nan 8.240 nan 0.000 0.537 53 D N 2.451 122.782 120.400 -0.116 0.000 2.149 53 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 53 D C 2.148 178.386 176.300 -0.104 0.000 0.990 53 D CA 1.350 55.310 54.000 -0.066 0.000 0.839 53 D CB -0.181 40.605 40.800 -0.024 0.000 0.948 53 D HN 0.520 nan 8.370 nan 0.000 0.460 54 T N 0.395 114.856 114.554 -0.154 0.000 2.555 54 T HA -0.234 4.116 4.350 -0.000 0.000 0.264 54 T C 1.974 176.584 174.700 -0.151 0.000 1.083 54 T CA 2.183 64.187 62.100 -0.161 0.000 1.179 54 T CB -0.594 68.136 68.868 -0.229 0.000 0.863 54 T HN 0.232 nan 8.240 nan 0.000 0.412 55 A N 1.867 124.569 122.820 -0.196 0.000 1.948 55 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 55 A C 1.634 179.155 177.584 -0.106 0.000 1.177 55 A CA 1.283 53.224 52.037 -0.160 0.000 0.636 55 A CB -0.468 18.410 19.000 -0.205 0.000 0.815 55 A HN 0.445 nan 8.150 nan 0.000 0.449 56 R N 0.000 120.443 120.500 -0.096 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.067 56.100 -0.055 0.000 0.000 56 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000