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 3ohz_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.861 176.870 -0.015 0.000 1.165 9 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 9 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 10 L N 2.566 123.778 121.223 -0.018 0.000 2.343 10 L HA 0.702 5.042 4.340 -0.000 0.000 0.275 10 L C -0.737 176.120 176.870 -0.021 0.000 1.056 10 L CA -0.790 54.036 54.840 -0.023 0.000 0.804 10 L CB 1.645 43.687 42.059 -0.028 0.000 1.203 10 L HN 0.504 nan 8.230 nan 0.000 0.440 11 L N 1.012 122.221 121.223 -0.023 0.000 2.322 11 L HA 0.643 4.983 4.340 -0.000 0.000 0.252 11 L C -0.274 176.590 176.870 -0.009 0.000 1.055 11 L CA -0.390 54.444 54.840 -0.010 0.000 0.849 11 L CB 2.650 44.703 42.059 -0.010 0.000 1.446 11 L HN 0.879 nan 8.230 nan 0.000 0.416 12 E N -0.457 119.762 120.200 0.033 0.000 2.460 12 E HA 0.519 4.869 4.350 -0.000 0.000 0.277 12 E C -1.716 174.973 176.600 0.147 0.000 1.010 12 E CA -0.585 55.865 56.400 0.084 0.000 0.838 12 E CB 2.269 32.044 29.700 0.126 0.000 1.448 12 E HN 0.413 nan 8.360 nan 0.000 0.462 13 C N 0.661 120.075 119.300 0.190 0.000 2.431 13 C HA 0.605 5.065 4.460 -0.000 0.000 0.321 13 C C -0.172 174.942 174.990 0.206 0.000 1.202 13 C CA -0.368 58.737 59.018 0.145 0.000 1.398 13 C CB 1.282 28.999 27.740 -0.039 0.000 2.047 13 C HN 0.664 nan 8.230 nan 0.000 0.465 14 T N 2.309 116.954 114.554 0.150 0.000 2.794 14 T HA 0.293 4.643 4.350 -0.000 0.000 0.280 14 T C 0.025 174.720 174.700 -0.008 0.000 0.987 14 T CA -0.067 61.989 62.100 -0.073 0.000 0.993 14 T CB 0.656 69.407 68.868 -0.195 0.000 0.939 14 T HN 0.841 nan 8.240 nan 0.000 0.449 15 E N 2.008 122.137 120.200 -0.118 0.000 2.533 15 E HA -0.010 4.340 4.350 -0.000 0.000 0.269 15 E C -0.653 175.803 176.600 -0.240 0.000 1.234 15 E CA 0.113 56.293 56.400 -0.367 0.000 1.086 15 E CB 0.338 29.945 29.700 -0.156 0.000 1.016 15 E HN 0.607 nan 8.360 nan 0.000 0.479 16 C N 3.473 122.651 119.300 -0.204 0.000 2.251 16 C HA 0.298 4.758 4.460 -0.000 0.000 0.323 16 C C -0.453 174.492 174.990 -0.075 0.000 1.241 16 C CA -0.462 58.486 59.018 -0.118 0.000 1.601 16 C CB -0.200 27.480 27.740 -0.100 0.000 2.251 16 C HN 0.730 nan 8.230 nan 0.000 0.488 17 K N 2.406 122.772 120.400 -0.057 0.000 3.330 17 K HA -0.125 4.195 4.320 -0.000 0.000 0.284 17 K C 0.131 176.707 176.600 -0.039 0.000 1.264 17 K CA 1.029 57.293 56.287 -0.038 0.000 0.832 17 K CB -1.454 31.028 32.500 -0.030 0.000 1.394 17 K HN 1.059 nan 8.250 nan 0.000 0.516 18 R N -1.605 118.862 120.500 -0.055 0.000 4.167 18 R HA 0.304 4.644 4.340 -0.000 0.000 0.251 18 R C 0.497 176.744 176.300 -0.089 0.000 0.942 18 R CA -0.465 55.605 56.100 -0.051 0.000 0.731 18 R CB 0.550 30.826 30.300 -0.040 0.000 1.870 18 R HN -0.011 nan 8.270 nan 0.000 0.379 19 R N 1.348 121.797 120.500 -0.085 0.000 1.616 19 R HA 0.216 4.556 4.340 -0.000 0.000 0.123 19 R C 0.687 176.787 176.300 -0.333 0.000 1.531 19 R CA 0.084 56.110 56.100 -0.124 0.000 1.791 19 R CB -1.343 28.960 30.300 0.006 0.000 0.943 19 R HN 0.734 nan 8.270 nan 0.000 0.574 20 N N -0.050 118.570 118.700 -0.132 0.000 5.461 20 N HA -0.304 4.436 4.740 -0.000 0.000 0.371 20 N C -1.309 173.998 175.510 -0.338 0.000 0.983 20 N CA 1.647 54.664 53.050 -0.054 0.000 2.323 20 N CB 0.017 38.568 38.487 0.108 0.000 0.645 20 N HN 0.438 nan 8.380 nan 0.000 0.689 21 Y N -2.753 117.648 120.300 0.169 0.000 2.741 21 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 21 Y C 0.396 176.339 175.900 0.071 0.000 1.226 21 Y CA -0.050 58.116 58.100 0.109 0.000 1.072 21 Y CB 1.076 39.571 38.460 0.058 0.000 1.331 21 Y HN 0.644 nan 8.280 nan 0.000 0.453 22 A N -0.372 122.521 122.820 0.123 0.000 1.998 22 A HA 0.414 4.734 4.320 -0.000 0.000 0.180 22 A C 0.268 177.780 177.584 -0.120 0.000 1.858 22 A CA 0.585 52.547 52.037 -0.125 0.000 1.403 22 A CB -0.397 18.152 19.000 -0.752 0.000 1.550 22 A HN 1.601 nan 8.150 nan 0.000 0.385 23 T N -0.868 113.648 114.554 -0.063 0.000 0.547 23 T HA -0.011 4.339 4.350 -0.000 0.000 0.773 23 T C -0.523 174.126 174.700 -0.086 0.000 0.992 23 T CA 1.285 63.350 62.100 -0.057 0.000 4.073 23 T CB -0.800 68.037 68.868 -0.052 0.000 2.301 23 T HN 0.817 nan 8.240 nan 0.000 0.397 24 E N 2.614 122.774 120.200 -0.067 0.000 2.109 24 E HA 0.619 4.969 4.350 -0.000 0.000 0.168 24 E C -0.789 175.783 176.600 -0.047 0.000 1.133 24 E CA -0.783 55.575 56.400 -0.069 0.000 0.857 24 E CB 1.044 30.695 29.700 -0.082 0.000 2.101 24 E HN 0.960 nan 8.360 nan 0.000 0.480 25 K N 1.137 121.513 120.400 -0.041 0.000 2.690 25 K HA 0.469 4.788 4.320 -0.000 0.000 0.264 25 K C -0.522 176.064 176.600 -0.023 0.000 1.040 25 K CA -0.738 55.532 56.287 -0.029 0.000 0.946 25 K CB 1.004 33.488 32.500 -0.027 0.000 1.268 25 K HN 0.090 nan 8.250 nan 0.000 0.473 26 N N 2.015 120.706 118.700 -0.016 0.000 2.297 26 N HA 0.070 4.810 4.740 -0.000 0.000 0.232 26 N C 0.048 175.552 175.510 -0.010 0.000 1.311 26 N CA 0.027 53.071 53.050 -0.011 0.000 0.897 26 N CB 0.508 38.992 38.487 -0.005 0.000 1.137 26 N HN 0.543 nan 8.380 nan 0.000 0.449 27 K N 1.090 121.485 120.400 -0.008 0.000 2.592 27 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 27 K C 0.559 177.156 176.600 -0.005 0.000 1.070 27 K CA -0.336 55.947 56.287 -0.007 0.000 1.062 27 K CB 1.181 33.677 32.500 -0.007 0.000 0.814 27 K HN 0.526 nan 8.250 nan 0.000 0.502 28 R N 0.916 121.414 120.500 -0.003 0.000 3.864 28 R HA -0.372 3.968 4.340 -0.000 0.000 0.295 28 R C 1.384 177.683 176.300 -0.001 0.000 0.444 28 R CA 2.361 58.460 56.100 -0.002 0.000 1.092 28 R CB -1.128 29.171 30.300 -0.002 0.000 0.912 28 R HN 0.228 nan 8.270 nan 0.000 0.587 29 N N 0.306 119.006 118.700 -0.001 0.000 2.019 29 N HA -0.112 4.628 4.740 -0.000 0.000 0.198 29 N C -0.112 175.398 175.510 -0.001 0.000 1.065 29 N CA 2.170 55.219 53.050 -0.001 0.000 0.881 29 N CB -0.987 37.500 38.487 -0.001 0.000 1.079 29 N HN 0.669 nan 8.380 nan 0.000 0.460 30 T N 2.060 116.613 114.554 -0.001 0.000 2.591 30 T HA -0.040 4.310 4.350 -0.000 0.000 0.245 30 T C -2.487 172.213 174.700 -0.001 0.000 1.031 30 T CA -0.779 61.320 62.100 -0.002 0.000 1.187 30 T CB -0.480 68.386 68.868 -0.003 0.000 1.014 30 T HN 0.195 nan 8.240 nan 0.000 0.488 31 P HA -0.153 nan 4.420 nan 0.000 0.216 31 P C -0.131 177.169 177.300 0.001 0.000 0.986 31 P CA 0.908 64.009 63.100 0.001 0.000 0.901 31 P CB -0.260 31.441 31.700 0.001 0.000 0.876 32 N N 2.327 121.028 118.700 0.002 0.000 2.484 32 N HA 0.628 5.368 4.740 -0.000 0.000 0.269 32 N C -1.651 173.862 175.510 0.004 0.000 1.237 32 N CA -0.646 52.405 53.050 0.003 0.000 0.838 32 N CB 1.419 39.907 38.487 0.001 0.000 1.593 32 N HN -0.114 nan 8.380 nan 0.000 0.485 33 K N 2.682 123.086 120.400 0.006 0.000 2.733 33 K HA 0.154 4.474 4.320 -0.000 0.000 0.603 33 K C -1.517 175.089 176.600 0.010 0.000 1.263 33 K CA -0.348 55.944 56.287 0.008 0.000 1.059 33 K CB -0.905 31.599 32.500 0.007 0.000 1.856 33 K HN 0.833 nan 8.250 nan 0.000 0.392 34 L N 1.264 122.495 121.223 0.013 0.000 2.991 34 L HA -0.155 4.185 4.340 -0.000 0.000 0.650 34 L C -0.154 176.728 176.870 0.019 0.000 1.327 34 L CA 0.323 55.173 54.840 0.016 0.000 1.153 34 L CB -0.355 41.712 42.059 0.014 0.000 1.914 34 L HN 0.663 nan 8.230 nan 0.000 0.856 35 E N 2.921 123.133 120.200 0.020 0.000 2.129 35 E HA 0.558 4.908 4.350 -0.000 0.000 0.283 35 E C -0.445 176.175 176.600 0.034 0.000 1.080 35 E CA -0.237 56.176 56.400 0.021 0.000 0.867 35 E CB 0.653 30.363 29.700 0.016 0.000 1.056 35 E HN 0.365 nan 8.360 nan 0.000 0.404 36 L N 2.092 123.338 121.223 0.038 0.000 2.516 36 L HA 0.778 5.118 4.340 -0.000 0.000 0.267 36 L C -0.997 175.913 176.870 0.067 0.000 0.957 36 L CA -1.057 53.818 54.840 0.058 0.000 0.860 36 L CB 1.766 43.855 42.059 0.051 0.000 1.265 36 L HN 0.254 nan 8.230 nan 0.000 0.403 37 R N 1.781 122.341 120.500 0.100 0.000 2.836 37 R HA 0.531 4.871 4.340 -0.000 0.000 0.269 37 R C -1.298 175.121 176.300 0.198 0.000 1.010 37 R CA -0.865 55.301 56.100 0.109 0.000 0.930 37 R CB 2.045 32.383 30.300 0.063 0.000 1.218 37 R HN 0.706 nan 8.270 nan 0.000 0.473 38 K N 1.745 122.265 120.400 0.201 0.000 2.262 38 K HA 0.319 4.639 4.320 -0.000 0.000 0.282 38 K C -1.486 175.352 176.600 0.398 0.000 1.066 38 K CA -0.281 56.177 56.287 0.285 0.000 0.901 38 K CB 0.585 33.204 32.500 0.199 0.000 1.089 38 K HN 0.561 nan 8.250 nan 0.000 0.476 39 Y N 2.951 123.446 120.300 0.325 0.000 2.588 39 Y HA 0.369 4.919 4.550 -0.000 0.000 0.343 39 Y C -1.417 174.518 175.900 0.059 0.000 1.065 39 Y CA -1.362 56.781 58.100 0.073 0.000 1.038 39 Y CB 1.303 39.608 38.460 -0.258 0.000 1.297 39 Y HN 0.702 nan 8.280 nan 0.000 0.467 40 C N 8.178 126.911 119.300 -0.945 0.000 2.330 40 C HA 0.773 5.233 4.460 -0.000 0.000 0.344 40 C C -2.579 172.021 174.990 -0.650 0.000 1.273 40 C CA -1.652 56.884 59.018 -0.804 0.000 1.879 40 C CB 0.197 27.391 27.740 -0.910 0.000 2.376 40 C HN 0.656 nan 8.230 nan 0.000 0.534 41 P HA 0.200 nan 4.420 nan 0.000 0.287 41 P C 0.620 178.001 177.300 0.135 0.000 1.290 41 P CA -0.646 62.437 63.100 -0.028 0.000 0.889 41 P CB 0.913 32.670 31.700 0.095 0.000 1.190 42 W N 0.844 122.100 121.300 -0.073 0.000 2.341 42 W HA -0.135 4.525 4.660 -0.000 0.000 0.283 42 W C 0.144 176.646 176.519 -0.029 0.000 1.215 42 W CA 0.200 57.520 57.345 -0.041 0.000 1.211 42 W CB 0.100 29.552 29.460 -0.014 0.000 1.131 42 W HN 0.147 nan 8.180 nan 0.000 0.552 43 C N 2.321 121.726 119.300 0.174 0.000 2.615 43 C HA 0.339 4.799 4.460 -0.000 0.000 0.503 43 C C 0.775 175.778 174.990 0.022 0.000 1.039 43 C CA -0.207 58.844 59.018 0.055 0.000 1.226 43 C CB -1.974 25.796 27.740 0.050 0.000 1.447 43 C HN 0.449 nan 8.230 nan 0.000 0.572 44 R N 0.949 121.448 120.500 -0.003 0.000 4.064 44 R HA -0.120 4.220 4.340 -0.000 0.000 0.169 44 R C -0.918 175.402 176.300 0.033 0.000 0.303 44 R CA 1.278 57.376 56.100 -0.004 0.000 0.737 44 R CB -0.633 29.666 30.300 -0.003 0.000 0.979 44 R HN 0.457 nan 8.270 nan 0.000 0.566 45 K N -0.088 120.344 120.400 0.053 0.000 2.610 45 K HA 0.242 4.562 4.320 -0.000 0.000 0.267 45 K C -1.185 175.513 176.600 0.163 0.000 0.943 45 K CA -0.175 56.174 56.287 0.103 0.000 0.862 45 K CB 0.944 33.509 32.500 0.109 0.000 1.376 45 K HN 0.695 nan 8.250 nan 0.000 0.412 46 H N -0.096 118.974 119.070 0.000 0.000 2.654 46 H HA 0.605 5.161 4.556 -0.000 0.000 0.376 46 H C -0.181 175.152 175.328 0.007 0.000 1.503 46 H CA 0.156 56.208 56.048 0.008 0.000 1.464 46 H CB 0.264 30.044 29.762 0.030 0.000 1.565 46 H HN 0.557 nan 8.280 nan 0.000 0.614 47 T N -1.506 113.192 114.554 0.240 0.000 2.618 47 T HA 0.371 4.721 4.350 -0.000 0.000 0.293 47 T C 1.195 175.917 174.700 0.036 0.000 1.093 47 T CA -0.079 62.047 62.100 0.044 0.000 1.061 47 T CB 0.531 69.342 68.868 -0.096 0.000 1.498 47 T HN 0.481 nan 8.240 nan 0.000 0.494 48 V N -2.535 117.312 119.914 -0.110 0.000 3.263 48 V HA 0.322 4.442 4.120 -0.000 0.000 0.248 48 V C 0.134 176.273 176.094 0.076 0.000 1.145 48 V CA 0.222 62.529 62.300 0.011 0.000 1.107 48 V CB -1.779 30.046 31.823 0.005 0.000 0.797 48 V HN 1.046 nan 8.190 nan 0.000 0.467 49 H N 1.053 120.160 119.070 0.061 0.000 3.477 49 H HA -0.081 4.475 4.556 -0.000 0.000 0.272 49 H C 0.340 175.687 175.328 0.032 0.000 0.716 49 H CA 0.570 56.649 56.048 0.051 0.000 0.816 49 H CB -0.113 29.707 29.762 0.096 0.000 1.403 49 H HN 0.468 nan 8.280 nan 0.000 0.299 50 R N 2.301 122.873 120.500 0.121 0.000 2.843 50 R HA 0.243 4.583 4.340 -0.000 0.000 0.232 50 R C 1.055 177.405 176.300 0.084 0.000 1.305 50 R CA -0.663 55.486 56.100 0.081 0.000 1.096 50 R CB 0.718 31.048 30.300 0.050 0.000 1.455 50 R HN 0.773 nan 8.270 nan 0.000 0.520 51 E N 0.531 120.768 120.200 0.062 0.000 4.471 51 E HA 0.228 4.578 4.350 -0.000 0.000 0.438 51 E C -0.403 176.243 176.600 0.077 0.000 1.497 51 E CA -0.478 55.956 56.400 0.057 0.000 2.657 51 E CB 0.107 29.828 29.700 0.036 0.000 1.488 51 E HN 0.112 nan 8.360 nan 0.000 0.743 52 V N -2.350 117.601 119.914 0.062 0.000 2.983 52 V HA 0.393 4.513 4.120 -0.000 0.000 0.435 52 V C -0.339 175.786 176.094 0.053 0.000 0.728 52 V CA 0.208 62.549 62.300 0.067 0.000 1.938 52 V CB -0.698 31.187 31.823 0.105 0.000 2.420 52 V HN 1.367 nan 8.190 nan 0.000 0.483 53 K N 0.000 120.417 120.400 0.029 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543