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 3ohj_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 42.053 42.059 -0.009 0.000 0.961 10 L N 2.019 123.230 121.223 -0.020 0.000 2.352 10 L HA 0.766 5.106 4.340 -0.000 0.000 0.269 10 L C -1.015 175.837 176.870 -0.030 0.000 1.034 10 L CA -0.900 53.925 54.840 -0.026 0.000 0.806 10 L CB 1.899 43.940 42.059 -0.031 0.000 1.244 10 L HN 0.516 nan 8.230 nan 0.000 0.447 11 L N 0.521 121.723 121.223 -0.035 0.000 2.491 11 L HA 0.616 4.956 4.340 -0.000 0.000 0.254 11 L C -0.645 176.201 176.870 -0.040 0.000 1.048 11 L CA -0.276 54.546 54.840 -0.029 0.000 0.855 11 L CB 2.658 44.705 42.059 -0.020 0.000 1.466 11 L HN 0.957 nan 8.230 nan 0.000 0.409 12 E N -0.374 119.819 120.200 -0.012 0.000 2.445 12 E HA 0.521 4.871 4.350 -0.000 0.000 0.279 12 E C -1.750 174.930 176.600 0.134 0.000 1.018 12 E CA -0.707 55.711 56.400 0.029 0.000 0.816 12 E CB 2.090 31.767 29.700 -0.038 0.000 1.356 12 E HN 0.374 nan 8.360 nan 0.000 0.462 13 C N 1.015 120.413 119.300 0.164 0.000 2.379 13 C HA 0.703 5.163 4.460 -0.000 0.000 0.323 13 C C -0.128 174.969 174.990 0.178 0.000 1.262 13 C CA -0.348 58.737 59.018 0.112 0.000 1.581 13 C CB 1.098 28.762 27.740 -0.127 0.000 2.221 13 C HN 0.662 nan 8.230 nan 0.000 0.497 14 T N 2.158 116.743 114.554 0.053 0.000 2.792 14 T HA 0.295 4.645 4.350 -0.000 0.000 0.280 14 T C -0.372 174.113 174.700 -0.359 0.000 0.990 14 T CA -0.246 61.714 62.100 -0.233 0.000 0.960 14 T CB 0.768 69.450 68.868 -0.309 0.000 0.939 14 T HN 0.850 nan 8.240 nan 0.000 0.439 15 E N 4.463 124.345 120.200 -0.531 0.000 2.406 15 E HA 0.058 4.408 4.350 -0.000 0.000 0.258 15 E C -0.346 176.064 176.600 -0.317 0.000 1.043 15 E CA -0.562 55.450 56.400 -0.646 0.000 0.929 15 E CB -0.072 29.405 29.700 -0.372 0.000 0.969 15 E HN 0.730 nan 8.360 nan 0.000 0.462 16 C N 7.003 126.150 119.300 -0.254 0.000 2.551 16 C HA 0.007 4.467 4.460 -0.000 0.000 0.400 16 C C 0.810 175.743 174.990 -0.095 0.000 1.460 16 C CA 0.074 59.011 59.018 -0.135 0.000 1.447 16 C CB -1.302 26.387 27.740 -0.086 0.000 2.401 16 C HN 0.874 nan 8.230 nan 0.000 0.623 17 K N 1.664 122.013 120.400 -0.085 0.000 3.115 17 K HA -0.091 4.229 4.320 -0.000 0.000 0.241 17 K C 0.400 176.961 176.600 -0.065 0.000 1.362 17 K CA 0.869 57.120 56.287 -0.060 0.000 0.754 17 K CB -0.908 31.566 32.500 -0.043 0.000 2.065 17 K HN 1.004 nan 8.250 nan 0.000 0.543 18 R N -1.294 119.149 120.500 -0.095 0.000 4.463 18 R HA 0.252 4.592 4.340 -0.000 0.000 0.244 18 R C 0.551 176.757 176.300 -0.156 0.000 0.918 18 R CA -0.502 55.542 56.100 -0.094 0.000 0.668 18 R CB 0.351 30.609 30.300 -0.070 0.000 1.969 18 R HN -0.004 nan 8.270 nan 0.000 0.368 19 R N 1.752 122.167 120.500 -0.142 0.000 0.619 19 R HA 0.199 4.539 4.340 -0.000 0.000 0.051 19 R C 0.481 176.560 176.300 -0.369 0.000 0.553 19 R CA 0.193 56.183 56.100 -0.183 0.000 2.162 19 R CB -1.130 29.141 30.300 -0.048 0.000 0.537 19 R HN 0.755 nan 8.270 nan 0.000 0.796 20 N N -1.009 117.583 118.700 -0.179 0.000 5.358 20 N HA -0.291 4.449 4.740 -0.000 0.000 0.365 20 N C -1.451 173.847 175.510 -0.354 0.000 1.010 20 N CA 1.478 54.471 53.050 -0.095 0.000 2.672 20 N CB -0.034 38.491 38.487 0.062 0.000 0.537 20 N HN 0.483 nan 8.380 nan 0.000 0.770 21 Y N -1.916 118.439 120.300 0.091 0.000 2.764 21 Y HA 0.578 5.128 4.550 -0.000 0.000 0.331 21 Y C 0.521 176.386 175.900 -0.058 0.000 1.280 21 Y CA 0.033 58.150 58.100 0.028 0.000 1.065 21 Y CB 1.068 39.531 38.460 0.004 0.000 1.319 21 Y HN 0.660 nan 8.280 nan 0.000 0.453 22 A N -0.596 122.231 122.820 0.011 0.000 1.857 22 A HA 0.401 4.721 4.320 -0.000 0.000 0.198 22 A C 0.288 177.820 177.584 -0.087 0.000 1.775 22 A CA 0.641 52.572 52.037 -0.177 0.000 1.281 22 A CB -0.443 18.052 19.000 -0.841 0.000 1.355 22 A HN 1.461 nan 8.150 nan 0.000 0.417 23 T N -0.983 113.536 114.554 -0.058 0.000 0.546 23 T HA 0.017 4.367 4.350 -0.000 0.000 0.773 23 T C -0.583 174.083 174.700 -0.056 0.000 0.992 23 T CA 1.277 63.343 62.100 -0.056 0.000 4.073 23 T CB -0.705 68.127 68.868 -0.059 0.000 2.301 23 T HN 0.905 nan 8.240 nan 0.000 0.397 24 E N 2.208 122.379 120.200 -0.048 0.000 2.090 24 E HA 0.581 4.931 4.350 -0.000 0.000 0.221 24 E C -1.119 175.463 176.600 -0.029 0.000 1.323 24 E CA -0.677 55.699 56.400 -0.040 0.000 0.934 24 E CB 1.211 30.882 29.700 -0.049 0.000 1.828 24 E HN 0.998 nan 8.360 nan 0.000 0.519 25 K N 1.259 121.646 120.400 -0.022 0.000 2.690 25 K HA 0.487 4.807 4.320 -0.000 0.000 0.264 25 K C -0.522 176.072 176.600 -0.010 0.000 1.040 25 K CA -0.793 55.484 56.287 -0.016 0.000 0.946 25 K CB 0.947 33.438 32.500 -0.015 0.000 1.268 25 K HN 0.123 nan 8.250 nan 0.000 0.473 26 N N 2.067 120.762 118.700 -0.008 0.000 2.297 26 N HA 0.068 4.808 4.740 -0.000 0.000 0.232 26 N C -0.030 175.477 175.510 -0.004 0.000 1.311 26 N CA -0.049 52.999 53.050 -0.004 0.000 0.897 26 N CB 0.467 38.953 38.487 -0.002 0.000 1.137 26 N HN 0.546 nan 8.380 nan 0.000 0.449 27 K N 0.972 121.371 120.400 -0.002 0.000 2.792 27 K HA 0.211 4.531 4.320 -0.000 0.000 0.207 27 K C 0.486 177.086 176.600 -0.001 0.000 1.103 27 K CA -0.369 55.917 56.287 -0.002 0.000 1.048 27 K CB 1.190 33.689 32.500 -0.002 0.000 0.777 27 K HN 0.488 nan 8.250 nan 0.000 0.468 28 R N 0.806 121.306 120.500 -0.001 0.000 2.921 28 R HA -0.369 3.971 4.340 -0.000 0.000 0.193 28 R C 1.232 177.533 176.300 0.001 0.000 0.860 28 R CA 2.502 58.602 56.100 -0.000 0.000 1.474 28 R CB -1.119 29.180 30.300 -0.002 0.000 0.643 28 R HN 0.278 nan 8.270 nan 0.000 0.634 29 N N 0.430 119.130 118.700 0.000 0.000 2.000 29 N HA -0.090 4.650 4.740 -0.000 0.000 0.197 29 N C 0.023 175.534 175.510 0.001 0.000 1.076 29 N CA 2.065 55.116 53.050 0.001 0.000 0.869 29 N CB -0.846 37.641 38.487 -0.000 0.000 1.068 29 N HN 0.653 nan 8.380 nan 0.000 0.426 30 T N 1.531 116.086 114.554 0.001 0.000 2.656 30 T HA -0.016 4.334 4.350 -0.000 0.000 0.258 30 T C -2.528 172.174 174.700 0.002 0.000 1.020 30 T CA -0.867 61.233 62.100 0.001 0.000 1.191 30 T CB -0.408 68.460 68.868 0.001 0.000 1.004 30 T HN 0.153 nan 8.240 nan 0.000 0.498 31 P HA -0.156 nan 4.420 nan 0.000 0.216 31 P C -0.190 177.112 177.300 0.004 0.000 0.986 31 P CA 0.876 63.978 63.100 0.004 0.000 0.901 31 P CB -0.242 31.461 31.700 0.005 0.000 0.876 32 N N 2.562 121.264 118.700 0.004 0.000 2.416 32 N HA 0.681 5.421 4.740 -0.000 0.000 0.276 32 N C -1.448 174.065 175.510 0.006 0.000 1.261 32 N CA -0.572 52.481 53.050 0.005 0.000 0.790 32 N CB 1.443 39.932 38.487 0.003 0.000 1.554 32 N HN -0.075 nan 8.380 nan 0.000 0.481 33 K N 1.829 122.233 120.400 0.007 0.000 5.574 33 K HA 0.081 4.401 4.320 -0.000 0.000 0.709 33 K C -1.063 175.544 176.600 0.010 0.000 1.185 33 K CA -0.505 55.787 56.287 0.008 0.000 0.941 33 K CB -0.579 31.925 32.500 0.007 0.000 1.145 33 K HN 0.813 nan 8.250 nan 0.000 0.480 34 L N 0.799 122.029 121.223 0.012 0.000 3.597 34 L HA -0.253 4.087 4.340 -0.000 0.000 0.440 34 L C 0.238 177.119 176.870 0.017 0.000 1.277 34 L CA 1.053 55.902 54.840 0.015 0.000 0.852 34 L CB -0.566 41.501 42.059 0.013 0.000 1.708 34 L HN 0.668 nan 8.230 nan 0.000 0.885 35 E N 2.170 122.380 120.200 0.018 0.000 2.259 35 E HA 0.539 4.889 4.350 -0.000 0.000 0.281 35 E C -0.250 176.367 176.600 0.028 0.000 1.037 35 E CA -0.430 55.981 56.400 0.019 0.000 0.854 35 E CB 0.895 30.603 29.700 0.014 0.000 1.051 35 E HN 0.365 nan 8.360 nan 0.000 0.409 36 L N 1.723 122.966 121.223 0.034 0.000 2.661 36 L HA 0.680 5.020 4.340 -0.000 0.000 0.263 36 L C -1.206 175.702 176.870 0.063 0.000 0.956 36 L CA -1.026 53.845 54.840 0.051 0.000 0.918 36 L CB 1.529 43.618 42.059 0.049 0.000 1.280 36 L HN 0.311 nan 8.230 nan 0.000 0.416 37 R N 1.894 122.442 120.500 0.079 0.000 2.902 37 R HA 0.629 4.969 4.340 -0.000 0.000 0.258 37 R C -0.902 175.495 176.300 0.161 0.000 1.071 37 R CA -0.891 55.265 56.100 0.094 0.000 1.024 37 R CB 1.540 31.881 30.300 0.069 0.000 1.184 37 R HN 0.686 nan 8.270 nan 0.000 0.492 38 K N 0.525 121.032 120.400 0.178 0.000 2.118 38 K HA 0.409 4.729 4.320 -0.000 0.000 0.267 38 K C -1.462 175.333 176.600 0.325 0.000 0.991 38 K CA -0.344 56.099 56.287 0.261 0.000 0.916 38 K CB 0.758 33.379 32.500 0.202 0.000 1.041 38 K HN 0.587 nan 8.250 nan 0.000 0.455 39 Y N 1.620 122.040 120.300 0.199 0.000 2.573 39 Y HA 0.205 4.755 4.550 -0.000 0.000 0.328 39 Y C -1.558 174.246 175.900 -0.159 0.000 1.170 39 Y CA -1.137 56.885 58.100 -0.130 0.000 1.078 39 Y CB 0.965 39.081 38.460 -0.574 0.000 1.341 39 Y HN 0.753 nan 8.280 nan 0.000 0.459 40 C N 8.236 127.005 119.300 -0.885 0.000 2.435 40 C HA 0.745 5.205 4.460 -0.000 0.000 0.375 40 C C -2.519 172.374 174.990 -0.162 0.000 1.281 40 C CA -1.518 57.149 59.018 -0.586 0.000 1.963 40 C CB 0.212 27.488 27.740 -0.774 0.000 2.490 40 C HN 0.564 nan 8.230 nan 0.000 0.557 41 P HA 0.187 nan 4.420 nan 0.000 0.295 41 P C 0.540 178.026 177.300 0.310 0.000 1.319 41 P CA -0.659 62.605 63.100 0.273 0.000 0.940 41 P CB 0.971 32.841 31.700 0.284 0.000 1.192 42 W N 1.327 122.653 121.300 0.044 0.000 2.359 42 W HA -0.155 4.505 4.660 -0.000 0.000 0.275 42 W C 1.090 177.624 176.519 0.025 0.000 1.217 42 W CA 0.152 57.512 57.345 0.025 0.000 1.196 42 W CB 0.143 29.621 29.460 0.030 0.000 1.129 42 W HN 0.298 nan 8.180 nan 0.000 0.566 43 C N 4.046 123.473 119.300 0.212 0.000 2.996 43 C HA 0.195 4.655 4.460 -0.000 0.000 0.419 43 C C 1.174 176.196 174.990 0.054 0.000 1.081 43 C CA 0.006 59.074 59.018 0.083 0.000 1.160 43 C CB -2.103 25.679 27.740 0.070 0.000 1.687 43 C HN 0.538 nan 8.230 nan 0.000 0.575 44 R N 1.090 121.591 120.500 0.001 0.000 4.022 44 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 44 R C -0.596 175.738 176.300 0.057 0.000 0.305 44 R CA 1.890 57.992 56.100 0.003 0.000 0.879 44 R CB -0.939 29.369 30.300 0.013 0.000 0.973 44 R HN 0.727 nan 8.270 nan 0.000 0.570 45 K N -0.237 120.218 120.400 0.092 0.000 2.610 45 K HA 0.206 4.526 4.320 -0.000 0.000 0.267 45 K C -1.102 175.623 176.600 0.208 0.000 0.943 45 K CA -0.161 56.215 56.287 0.149 0.000 0.862 45 K CB 0.968 33.547 32.500 0.131 0.000 1.376 45 K HN 0.703 nan 8.250 nan 0.000 0.412 46 H N 0.157 119.268 119.070 0.068 0.000 2.654 46 H HA 0.590 5.146 4.556 -0.000 0.000 0.376 46 H C -0.271 175.083 175.328 0.042 0.000 1.503 46 H CA 0.220 56.309 56.048 0.069 0.000 1.464 46 H CB 0.344 30.163 29.762 0.096 0.000 1.565 46 H HN 0.565 nan 8.280 nan 0.000 0.614 47 T N -1.811 112.975 114.554 0.388 0.000 2.681 47 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 47 T C 0.610 175.492 174.700 0.303 0.000 1.157 47 T CA -0.171 62.065 62.100 0.227 0.000 1.025 47 T CB 0.855 69.774 68.868 0.085 0.000 1.441 47 T HN 0.546 nan 8.240 nan 0.000 0.504 48 V N -0.776 119.219 119.914 0.136 0.000 3.643 48 V HA 0.247 4.367 4.120 -0.000 0.000 0.280 48 V C -0.097 176.104 176.094 0.178 0.000 1.351 48 V CA 0.353 62.750 62.300 0.162 0.000 1.073 48 V CB -1.918 29.954 31.823 0.081 0.000 0.863 48 V HN 0.968 nan 8.190 nan 0.000 0.436 49 H N 1.712 120.804 119.070 0.037 0.000 2.582 49 H HA -0.117 4.439 4.556 -0.000 0.000 0.261 49 H C 0.188 175.509 175.328 -0.013 0.000 0.700 49 H CA 1.229 57.270 56.048 -0.011 0.000 0.849 49 H CB -0.142 29.588 29.762 -0.053 0.000 1.396 49 H HN 0.476 nan 8.280 nan 0.000 0.256 50 R N 2.826 123.367 120.500 0.068 0.000 2.664 50 R HA 0.186 4.526 4.340 -0.000 0.000 0.286 50 R C 0.458 176.792 176.300 0.058 0.000 0.967 50 R CA -1.001 55.129 56.100 0.050 0.000 0.933 50 R CB 1.584 31.898 30.300 0.024 0.000 1.146 50 R HN 0.789 nan 8.270 nan 0.000 0.468 51 E N 1.672 121.899 120.200 0.044 0.000 2.458 51 E HA 0.078 4.428 4.350 -0.000 0.000 0.264 51 E C -0.799 175.834 176.600 0.055 0.000 1.097 51 E CA 0.026 56.450 56.400 0.041 0.000 0.973 51 E CB 0.827 30.541 29.700 0.024 0.000 0.963 51 E HN 0.193 nan 8.360 nan 0.000 0.451 52 V N 0.466 120.414 119.914 0.057 0.000 2.782 52 V HA 0.564 4.684 4.120 -0.000 0.000 0.249 52 V C -0.856 175.260 176.094 0.038 0.000 1.793 52 V CA 0.330 62.671 62.300 0.069 0.000 0.874 52 V CB 0.951 32.856 31.823 0.137 0.000 1.347 52 V HN 1.345 nan 8.190 nan 0.000 0.465 53 K N 0.000 120.407 120.400 0.012 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