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 3f1h_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREV 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 0.000 176.867 176.870 -0.006 0.000 1.165 9 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 9 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 10 L N 4.552 125.771 121.223 -0.006 0.000 2.417 10 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 10 L C -0.326 176.543 176.870 -0.002 0.000 1.158 10 L CA 0.175 55.010 54.840 -0.008 0.000 0.819 10 L CB 1.387 43.439 42.059 -0.012 0.000 1.112 10 L HN 0.518 nan 8.230 nan 0.000 0.458 11 L N 3.014 124.236 121.223 -0.002 0.000 2.415 11 L HA 0.497 4.837 4.340 -0.000 0.000 0.256 11 L C -0.940 175.945 176.870 0.024 0.000 1.010 11 L CA -0.486 54.361 54.840 0.012 0.000 0.826 11 L CB 2.542 44.604 42.059 0.004 0.000 1.405 11 L HN 0.683 nan 8.230 nan 0.000 0.410 12 E N 1.968 122.213 120.200 0.075 0.000 2.409 12 E HA 0.175 4.525 4.350 -0.000 0.000 0.259 12 E C -1.175 175.560 176.600 0.225 0.000 0.932 12 E CA -0.447 56.050 56.400 0.162 0.000 0.809 12 E CB 0.747 30.561 29.700 0.189 0.000 1.341 12 E HN 0.418 nan 8.360 nan 0.000 0.405 13 C N 2.875 122.226 119.300 0.085 0.000 2.667 13 C HA 0.168 4.628 4.460 -0.000 0.000 0.392 13 C C 1.157 176.152 174.990 0.008 0.000 1.332 13 C CA 0.373 59.407 59.018 0.027 0.000 1.594 13 C CB -0.781 26.908 27.740 -0.085 0.000 2.345 13 C HN 0.658 nan 8.230 nan 0.000 0.594 14 T N 3.102 117.553 114.554 -0.172 0.000 2.899 14 T HA 0.110 4.460 4.350 -0.000 0.000 0.295 14 T C 0.116 174.658 174.700 -0.262 0.000 1.033 14 T CA -0.091 61.749 62.100 -0.433 0.000 1.084 14 T CB 0.448 69.014 68.868 -0.504 0.000 0.979 14 T HN 0.844 nan 8.240 nan 0.000 0.532 15 E N 2.313 122.263 120.200 -0.416 0.000 2.343 15 E HA 0.232 4.582 4.350 -0.000 0.000 0.269 15 E C -0.358 175.970 176.600 -0.454 0.000 1.047 15 E CA -0.814 55.056 56.400 -0.883 0.000 0.874 15 E CB 0.556 29.921 29.700 -0.557 0.000 1.033 15 E HN 0.692 nan 8.360 nan 0.000 0.409 16 C N 3.572 122.636 119.300 -0.394 0.000 2.656 16 C HA 0.136 4.596 4.460 -0.000 0.000 0.391 16 C C 0.663 175.569 174.990 -0.140 0.000 1.300 16 C CA -0.294 58.610 59.018 -0.190 0.000 2.302 16 C CB 0.220 27.890 27.740 -0.117 0.000 2.655 16 C HN 0.901 nan 8.230 nan 0.000 0.656 17 K N 1.074 121.421 120.400 -0.089 0.000 3.077 17 K HA -0.178 4.142 4.320 -0.000 0.000 0.264 17 K C 0.005 176.568 176.600 -0.062 0.000 1.008 17 K CA 1.215 57.466 56.287 -0.060 0.000 0.740 17 K CB -0.897 31.577 32.500 -0.043 0.000 1.273 17 K HN 0.990 nan 8.250 nan 0.000 0.477 18 R N -1.257 119.197 120.500 -0.078 0.000 4.515 18 R HA 0.237 4.577 4.340 -0.000 0.000 0.248 18 R C -0.688 175.564 176.300 -0.081 0.000 0.909 18 R CA 0.093 56.154 56.100 -0.065 0.000 0.654 18 R CB 0.385 30.646 30.300 -0.064 0.000 2.007 18 R HN 0.208 nan 8.270 nan 0.000 0.372 19 R N 0.230 120.683 120.500 -0.079 0.000 2.472 19 R HA 0.217 4.557 4.340 -0.000 0.000 0.368 19 R C -0.543 175.710 176.300 -0.079 0.000 0.825 19 R CA -0.374 55.673 56.100 -0.088 0.000 1.025 19 R CB -0.455 29.852 30.300 0.011 0.000 1.541 19 R HN 0.440 nan 8.270 nan 0.000 0.589 20 N N 0.611 119.251 118.700 -0.101 0.000 2.366 20 N HA 0.271 5.011 4.740 -0.000 0.000 0.277 20 N C -1.021 174.394 175.510 -0.159 0.000 1.275 20 N CA 0.164 53.233 53.050 0.031 0.000 0.964 20 N CB 0.797 39.373 38.487 0.148 0.000 1.167 20 N HN 0.019 nan 8.380 nan 0.000 0.568 21 Y N -1.776 118.619 120.300 0.159 0.000 2.705 21 Y HA 0.624 5.174 4.550 -0.000 0.000 0.332 21 Y C -0.512 175.444 175.900 0.093 0.000 1.221 21 Y CA -0.741 57.428 58.100 0.114 0.000 1.059 21 Y CB 1.706 40.198 38.460 0.055 0.000 1.298 21 Y HN 0.679 nan 8.280 nan 0.000 0.459 22 A N -0.169 122.747 122.820 0.159 0.000 2.609 22 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 22 A C -0.996 176.557 177.584 -0.052 0.000 1.096 22 A CA -0.502 51.496 52.037 -0.066 0.000 0.684 22 A CB 0.811 19.480 19.000 -0.552 0.000 1.282 22 A HN 0.785 nan 8.150 nan 0.000 0.412 23 T N -0.071 114.434 114.554 -0.081 0.000 2.743 23 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 23 T C -0.207 174.445 174.700 -0.080 0.000 0.908 23 T CA 0.011 62.077 62.100 -0.057 0.000 1.092 23 T CB 0.266 69.109 68.868 -0.042 0.000 0.882 23 T HN 0.601 nan 8.240 nan 0.000 0.531 24 E N 2.359 122.527 120.200 -0.055 0.000 2.423 24 E HA 0.575 4.925 4.350 -0.000 0.000 0.269 24 E C -1.010 175.570 176.600 -0.034 0.000 0.948 24 E CA -1.090 55.276 56.400 -0.058 0.000 0.802 24 E CB 2.169 31.835 29.700 -0.056 0.000 1.339 24 E HN 0.700 nan 8.360 nan 0.000 0.445 25 K N 1.840 122.222 120.400 -0.031 0.000 2.805 25 K HA 0.226 4.546 4.320 -0.000 0.000 0.276 25 K C -0.336 176.255 176.600 -0.016 0.000 1.209 25 K CA -0.429 55.846 56.287 -0.020 0.000 1.065 25 K CB 0.794 33.282 32.500 -0.020 0.000 1.363 25 K HN 0.351 nan 8.250 nan 0.000 0.546 26 N N 1.284 119.977 118.700 -0.010 0.000 2.256 26 N HA 0.084 4.824 4.740 -0.000 0.000 0.252 26 N C 0.314 175.820 175.510 -0.006 0.000 1.274 26 N CA 0.659 53.705 53.050 -0.007 0.000 0.872 26 N CB 0.435 38.921 38.487 -0.001 0.000 0.982 26 N HN 0.294 nan 8.380 nan 0.000 0.445 27 K N -0.640 119.758 120.400 -0.003 0.000 2.617 27 K HA 0.112 4.432 4.320 -0.000 0.000 0.184 27 K C 0.328 176.927 176.600 -0.001 0.000 1.295 27 K CA -0.228 56.057 56.287 -0.003 0.000 1.112 27 K CB 0.450 32.949 32.500 -0.003 0.000 1.069 27 K HN 0.558 nan 8.250 nan 0.000 0.570 28 R N 1.514 122.014 120.500 0.000 0.000 3.902 28 R HA -0.330 4.010 4.340 -0.000 0.000 0.356 28 R C 0.859 177.160 176.300 0.001 0.000 0.284 28 R CA 2.824 58.925 56.100 0.001 0.000 1.171 28 R CB -1.645 28.655 30.300 0.001 0.000 0.939 28 R HN 0.379 nan 8.270 nan 0.000 0.580 29 N N -0.592 118.109 118.700 0.001 0.000 2.270 29 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 29 N C -0.253 175.258 175.510 0.001 0.000 1.016 29 N CA 1.091 54.141 53.050 0.001 0.000 0.870 29 N CB -0.126 38.362 38.487 0.000 0.000 0.979 29 N HN 0.708 nan 8.380 nan 0.000 0.431 30 T N 0.740 115.294 114.554 0.000 0.000 2.916 30 T HA 0.111 4.461 4.350 -0.000 0.000 0.303 30 T C -2.455 172.245 174.700 0.001 0.000 1.025 30 T CA -1.568 60.533 62.100 0.000 0.000 1.142 30 T CB 0.881 69.748 68.868 -0.000 0.000 0.947 30 T HN -0.087 nan 8.240 nan 0.000 0.544 31 P HA -0.058 nan 4.420 nan 0.000 0.092 31 P C -0.537 176.764 177.300 0.002 0.000 0.866 31 P CA 0.681 63.782 63.100 0.002 0.000 0.981 31 P CB -0.936 30.765 31.700 0.002 0.000 1.597 32 N N 0.300 119.001 118.700 0.002 0.000 2.646 32 N HA 0.054 4.794 4.740 -0.000 0.000 0.296 32 N C 0.911 176.423 175.510 0.003 0.000 1.886 32 N CA -0.455 52.596 53.050 0.003 0.000 0.855 32 N CB 0.541 39.028 38.487 0.001 0.000 1.336 32 N HN -0.126 nan 8.380 nan 0.000 0.496 33 K N -0.009 120.394 120.400 0.004 0.000 2.062 33 K HA 0.064 4.384 4.320 -0.000 0.000 0.205 33 K C 1.176 177.779 176.600 0.006 0.000 1.051 33 K CA 0.811 57.101 56.287 0.005 0.000 0.941 33 K CB -0.250 32.253 32.500 0.005 0.000 0.719 33 K HN 0.308 nan 8.250 nan 0.000 0.440 34 L N 0.539 121.766 121.223 0.006 0.000 2.482 34 L HA 0.490 4.830 4.340 -0.000 0.000 0.242 34 L C -0.239 176.636 176.870 0.008 0.000 1.210 34 L CA -0.288 54.557 54.840 0.008 0.000 0.819 34 L CB -0.566 41.498 42.059 0.008 0.000 1.203 34 L HN 0.126 nan 8.230 nan 0.000 0.495 35 E N 0.356 120.562 120.200 0.011 0.000 3.843 35 E HA 0.383 4.733 4.350 -0.000 0.000 0.391 35 E C -1.224 175.387 176.600 0.019 0.000 1.038 35 E CA -0.083 56.325 56.400 0.012 0.000 0.745 35 E CB -0.305 29.400 29.700 0.008 0.000 1.301 35 E HN 0.791 nan 8.360 nan 0.000 0.504 36 L N 0.894 122.133 121.223 0.027 0.000 3.293 36 L HA 0.634 4.974 4.340 -0.000 0.000 0.345 36 L C -0.074 176.834 176.870 0.063 0.000 1.311 36 L CA -1.008 53.858 54.840 0.043 0.000 0.846 36 L CB 0.363 42.442 42.059 0.033 0.000 1.293 36 L HN 0.102 nan 8.230 nan 0.000 0.601 37 R N 1.893 122.425 120.500 0.055 0.000 2.905 37 R HA 0.199 4.539 4.340 -0.000 0.000 0.273 37 R C 0.189 176.558 176.300 0.115 0.000 1.033 37 R CA 0.175 56.312 56.100 0.061 0.000 1.182 37 R CB 0.251 30.565 30.300 0.024 0.000 1.097 37 R HN 0.380 nan 8.270 nan 0.000 0.504 38 K N 1.198 121.673 120.400 0.125 0.000 2.172 38 K HA 0.215 4.535 4.320 -0.000 0.000 0.276 38 K C -1.165 175.538 176.600 0.172 0.000 1.013 38 K CA -0.285 56.115 56.287 0.190 0.000 0.913 38 K CB 0.552 33.170 32.500 0.196 0.000 1.055 38 K HN 0.434 nan 8.250 nan 0.000 0.461 39 Y N 1.939 122.184 120.300 -0.091 0.000 2.889 39 Y HA 0.493 5.043 4.550 -0.000 0.000 0.317 39 Y C -1.613 174.040 175.900 -0.411 0.000 1.414 39 Y CA -1.557 56.279 58.100 -0.440 0.000 1.091 39 Y CB 1.631 39.447 38.460 -1.074 0.000 1.358 39 Y HN 0.664 nan 8.280 nan 0.000 0.487 40 C N 6.335 124.978 119.300 -1.095 0.000 2.522 40 C HA 0.669 5.129 4.460 -0.000 0.000 0.344 40 C C -2.765 171.899 174.990 -0.543 0.000 1.104 40 C CA -1.530 57.041 59.018 -0.745 0.000 1.317 40 C CB 0.084 27.335 27.740 -0.814 0.000 1.896 40 C HN 0.612 nan 8.230 nan 0.000 0.443 41 P HA 0.163 nan 4.420 nan 0.000 0.289 41 P C 0.412 177.838 177.300 0.210 0.000 1.299 41 P CA -0.182 62.956 63.100 0.063 0.000 0.766 41 P CB 0.880 32.653 31.700 0.121 0.000 1.226 42 W N -0.644 120.633 121.300 -0.039 0.000 2.640 42 W HA 0.107 4.767 4.660 -0.000 0.000 0.271 42 W C 0.436 176.946 176.519 -0.015 0.000 1.218 42 W CA -0.238 57.089 57.345 -0.029 0.000 1.382 42 W CB 0.329 29.782 29.460 -0.011 0.000 1.067 42 W HN 0.156 nan 8.180 nan 0.000 0.590 43 C N 3.977 123.343 119.300 0.109 0.000 2.627 43 C HA 0.320 4.780 4.460 -0.000 0.000 0.404 43 C C 0.811 175.797 174.990 -0.008 0.000 1.340 43 C CA 0.143 59.155 59.018 -0.010 0.000 1.758 43 C CB -1.277 26.476 27.740 0.022 0.000 2.501 43 C HN 0.559 nan 8.230 nan 0.000 0.588 44 R N 2.286 122.752 120.500 -0.055 0.000 4.005 44 R HA -0.118 4.222 4.340 -0.000 0.000 0.382 44 R C -1.040 175.258 176.300 -0.003 0.000 0.241 44 R CA 0.953 57.035 56.100 -0.029 0.000 1.232 44 R CB -0.629 29.670 30.300 -0.001 0.000 1.072 44 R HN 0.756 nan 8.270 nan 0.000 0.528 45 K N 0.781 121.203 120.400 0.036 0.000 2.582 45 K HA 0.279 4.599 4.320 -0.000 0.000 0.259 45 K C -1.627 175.061 176.600 0.147 0.000 0.973 45 K CA -0.497 55.835 56.287 0.075 0.000 0.880 45 K CB 1.345 33.892 32.500 0.079 0.000 1.310 45 K HN 0.702 nan 8.250 nan 0.000 0.443 46 H N 0.138 119.225 119.070 0.027 0.000 4.004 46 H HA -0.134 4.422 4.556 -0.000 0.000 0.291 46 H C -0.688 174.683 175.328 0.072 0.000 0.724 46 H CA 1.610 57.681 56.048 0.038 0.000 0.836 46 H CB -0.232 29.543 29.762 0.022 0.000 1.308 46 H HN 0.887 nan 8.280 nan 0.000 0.319 47 T N -0.800 113.892 114.554 0.231 0.000 2.693 47 T HA 0.579 4.929 4.350 -0.000 0.000 0.304 47 T C 0.389 175.264 174.700 0.291 0.000 1.471 47 T CA -0.477 61.745 62.100 0.202 0.000 0.993 47 T CB 1.598 70.522 68.868 0.093 0.000 1.554 47 T HN 0.476 nan 8.240 nan 0.000 0.496 48 V N -0.472 119.545 119.914 0.173 0.000 3.003 48 V HA 0.703 4.823 4.120 -0.000 0.000 0.305 48 V C -0.699 175.479 176.094 0.141 0.000 1.078 48 V CA -0.467 61.945 62.300 0.186 0.000 1.083 48 V CB -0.048 31.821 31.823 0.077 0.000 1.039 48 V HN 1.032 nan 8.190 nan 0.000 0.481 49 H N 1.393 120.486 119.070 0.039 0.000 3.018 49 H HA 0.577 5.133 4.556 -0.000 0.000 0.334 49 H C -0.189 175.127 175.328 -0.020 0.000 0.983 49 H CA -0.574 55.480 56.048 0.010 0.000 1.363 49 H CB 1.072 30.852 29.762 0.030 0.000 1.668 49 H HN 0.596 nan 8.280 nan 0.000 0.513 50 R N 1.235 121.741 120.500 0.010 0.000 2.652 50 R HA 0.089 4.429 4.340 -0.000 0.000 0.271 50 R C 1.439 177.745 176.300 0.009 0.000 1.129 50 R CA -0.282 55.818 56.100 0.001 0.000 1.200 50 R CB 0.778 31.062 30.300 -0.028 0.000 1.146 50 R HN 0.827 nan 8.270 nan 0.000 0.581 51 E N 0.611 120.818 120.200 0.012 0.000 1.998 51 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 51 E C -0.033 176.591 176.600 0.040 0.000 0.994 51 E CA 1.123 57.535 56.400 0.021 0.000 0.835 51 E CB 0.011 29.722 29.700 0.019 0.000 0.786 51 E HN 0.238 nan 8.360 nan 0.000 0.467 52 V N 0.000 119.939 119.914 0.042 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.347 62.300 0.078 0.000 0.000 52 V CB 0.000 31.861 31.823 0.063 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000