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 2x9u_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 0.000 176.863 176.870 -0.011 0.000 1.165 9 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 10 L N 5.630 126.846 121.223 -0.011 0.000 2.307 10 L HA 0.729 5.069 4.340 -0.000 0.000 0.282 10 L C -0.104 176.760 176.870 -0.010 0.000 1.051 10 L CA -0.339 54.493 54.840 -0.014 0.000 0.804 10 L CB 1.526 43.575 42.059 -0.016 0.000 1.197 10 L HN 0.500 nan 8.230 nan 0.000 0.431 11 L N 0.455 121.672 121.223 -0.010 0.000 2.540 11 L HA 0.749 5.089 4.340 -0.000 0.000 0.256 11 L C -0.963 175.912 176.870 0.008 0.000 1.001 11 L CA -0.814 54.026 54.840 -0.000 0.000 0.843 11 L CB 1.781 43.839 42.059 -0.002 0.000 1.436 11 L HN 0.470 nan 8.230 nan 0.000 0.410 12 E N 0.703 120.929 120.200 0.044 0.000 2.222 12 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 12 E C -1.059 175.571 176.600 0.050 0.000 0.963 12 E CA -0.273 56.191 56.400 0.107 0.000 0.837 12 E CB 1.804 31.660 29.700 0.260 0.000 1.183 12 E HN 0.685 nan 8.360 nan 0.000 0.403 13 C N 1.391 120.674 119.300 -0.028 0.000 2.322 13 C HA 0.599 5.059 4.460 -0.000 0.000 0.324 13 C C 0.048 174.606 174.990 -0.721 0.000 1.249 13 C CA -0.663 58.236 59.018 -0.199 0.000 1.453 13 C CB 0.844 28.521 27.740 -0.105 0.000 2.145 13 C HN 0.692 nan 8.230 nan 0.000 0.466 14 T N 1.049 115.105 114.554 -0.830 0.000 2.902 14 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 14 T C 0.369 175.046 174.700 -0.039 0.000 1.009 14 T CA -0.186 61.133 62.100 -1.301 0.000 1.051 14 T CB 0.813 69.186 68.868 -0.825 0.000 0.999 14 T HN 0.826 nan 8.240 nan 0.000 0.474 15 E N 3.484 124.183 120.200 0.831 0.000 3.057 15 E HA 0.061 4.411 4.350 -0.000 0.000 0.314 15 E C 0.428 177.183 176.600 0.259 0.000 1.433 15 E CA -0.548 56.172 56.400 0.534 0.000 1.546 15 E CB -1.546 28.314 29.700 0.267 0.000 1.224 15 E HN 0.888 nan 8.360 nan 0.000 0.483 16 C N 2.551 121.997 119.300 0.245 0.000 1.762 16 C HA -0.183 4.277 4.460 -0.000 0.000 0.316 16 C C 0.346 175.367 174.990 0.051 0.000 1.229 16 C CA 0.510 59.581 59.018 0.088 0.000 2.761 16 C CB -1.855 25.924 27.740 0.064 0.000 2.395 16 C HN 0.927 nan 8.230 nan 0.000 0.195 17 K N 0.724 121.144 120.400 0.034 0.000 3.150 17 K HA -0.124 4.196 4.320 -0.000 0.000 0.244 17 K C 0.228 176.848 176.600 0.032 0.000 1.288 17 K CA 1.061 57.363 56.287 0.026 0.000 0.736 17 K CB -1.204 31.310 32.500 0.023 0.000 1.881 17 K HN 1.147 nan 8.250 nan 0.000 0.552 18 R N -2.012 118.505 120.500 0.030 0.000 3.973 18 R HA 0.134 4.474 4.340 -0.000 0.000 0.258 18 R C 0.195 176.522 176.300 0.045 0.000 0.905 18 R CA -0.647 55.481 56.100 0.047 0.000 0.726 18 R CB 0.215 30.552 30.300 0.062 0.000 1.854 18 R HN 0.037 nan 8.270 nan 0.000 0.410 19 R N 1.669 122.230 120.500 0.102 0.000 1.369 19 R HA 0.033 4.373 4.340 -0.000 0.000 0.097 19 R C 0.297 176.694 176.300 0.162 0.000 0.565 19 R CA 0.475 56.682 56.100 0.179 0.000 1.907 19 R CB -1.189 29.220 30.300 0.181 0.000 0.513 19 R HN 0.694 nan 8.270 nan 0.000 0.743 20 N N 0.266 119.124 118.700 0.264 0.000 1.430 20 N HA -0.254 4.486 4.740 -0.000 0.000 0.419 20 N C -1.447 174.131 175.510 0.113 0.000 1.127 20 N CA 1.271 54.518 53.050 0.329 0.000 0.768 20 N CB 0.126 38.862 38.487 0.415 0.000 0.935 20 N HN 0.403 nan 8.380 nan 0.000 0.566 21 Y N -0.103 120.236 120.300 0.064 0.000 2.669 21 Y HA 0.630 5.180 4.550 -0.000 0.000 0.335 21 Y C 0.711 176.638 175.900 0.046 0.000 1.116 21 Y CA 0.021 58.062 58.100 -0.098 0.000 1.081 21 Y CB 1.510 39.916 38.460 -0.089 0.000 1.297 21 Y HN 0.580 nan 8.280 nan 0.000 0.484 22 A N -0.950 121.941 122.820 0.118 0.000 2.189 22 A HA 0.308 4.628 4.320 -0.000 0.000 0.177 22 A C 0.182 177.730 177.584 -0.059 0.000 1.745 22 A CA 0.476 52.501 52.037 -0.020 0.000 1.284 22 A CB -0.703 18.071 19.000 -0.377 0.000 1.508 22 A HN 1.317 nan 8.150 nan 0.000 0.440 23 T N -0.219 114.324 114.554 -0.019 0.000 0.574 23 T HA -0.099 4.251 4.350 -0.000 0.000 0.770 23 T C -0.310 174.356 174.700 -0.057 0.000 0.992 23 T CA 1.358 63.444 62.100 -0.023 0.000 4.057 23 T CB -0.731 68.130 68.868 -0.013 0.000 2.291 23 T HN 0.606 nan 8.240 nan 0.000 0.395 24 E N 2.388 122.557 120.200 -0.053 0.000 2.490 24 E HA 0.686 5.036 4.350 -0.000 0.000 0.176 24 E C -0.349 176.229 176.600 -0.037 0.000 0.781 24 E CA -0.912 55.455 56.400 -0.055 0.000 0.911 24 E CB 1.162 30.818 29.700 -0.072 0.000 2.014 24 E HN 0.849 nan 8.360 nan 0.000 0.388 25 K N 1.290 121.669 120.400 -0.034 0.000 2.565 25 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 25 K C -1.253 175.334 176.600 -0.022 0.000 0.956 25 K CA -0.466 55.806 56.287 -0.025 0.000 0.809 25 K CB 0.952 33.439 32.500 -0.023 0.000 1.267 25 K HN 0.490 nan 8.250 nan 0.000 0.438 26 N N 2.344 121.034 118.700 -0.017 0.000 2.653 26 N HA 0.412 5.152 4.740 -0.000 0.000 0.294 26 N C -0.734 174.770 175.510 -0.011 0.000 1.305 26 N CA -0.823 52.219 53.050 -0.013 0.000 0.827 26 N CB 0.901 39.381 38.487 -0.012 0.000 1.415 26 N HN 0.399 nan 8.380 nan 0.000 0.546 27 K N 0.197 120.592 120.400 -0.008 0.000 2.758 27 K HA 0.290 4.610 4.320 -0.000 0.000 0.208 27 K C 0.479 177.076 176.600 -0.005 0.000 1.091 27 K CA -0.437 55.846 56.287 -0.007 0.000 1.059 27 K CB 0.467 32.963 32.500 -0.007 0.000 0.801 27 K HN 0.638 nan 8.250 nan 0.000 0.470 28 R N 0.744 121.241 120.500 -0.005 0.000 3.266 28 R HA -0.403 3.937 4.340 -0.000 0.000 0.386 28 R C 1.644 177.942 176.300 -0.003 0.000 0.753 28 R CA 2.370 58.468 56.100 -0.003 0.000 0.299 28 R CB -1.356 28.942 30.300 -0.003 0.000 0.585 28 R HN 0.324 nan 8.270 nan 0.000 0.243 29 N N 0.607 119.305 118.700 -0.003 0.000 2.019 29 N HA -0.145 4.595 4.740 -0.000 0.000 0.198 29 N C 0.606 176.115 175.510 -0.002 0.000 1.065 29 N CA 2.245 55.294 53.050 -0.002 0.000 0.881 29 N CB -0.717 37.768 38.487 -0.002 0.000 1.079 29 N HN 0.624 nan 8.380 nan 0.000 0.460 30 T N -0.227 114.326 114.554 -0.003 0.000 2.616 30 T HA 0.074 4.424 4.350 -0.000 0.000 0.327 30 T C -2.358 172.341 174.700 -0.003 0.000 1.049 30 T CA -1.001 61.097 62.100 -0.003 0.000 1.022 30 T CB -0.700 68.166 68.868 -0.003 0.000 1.009 30 T HN 0.124 nan 8.240 nan 0.000 0.535 31 P HA -0.004 nan 4.420 nan 0.000 0.128 31 P C -0.603 176.695 177.300 -0.003 0.000 0.697 31 P CA 1.094 64.193 63.100 -0.002 0.000 1.191 31 P CB -0.716 30.982 31.700 -0.002 0.000 1.488 32 N N 1.841 120.540 118.700 -0.002 0.000 2.846 32 N HA 0.413 5.153 4.740 -0.000 0.000 0.248 32 N C -1.710 173.800 175.510 -0.001 0.000 1.097 32 N CA -0.683 52.366 53.050 -0.002 0.000 1.013 32 N CB 1.141 39.626 38.487 -0.004 0.000 1.686 32 N HN -0.188 nan 8.380 nan 0.000 0.520 33 K N 3.942 124.342 120.400 0.000 0.000 1.953 33 K HA 0.133 4.453 4.320 -0.000 0.000 0.410 33 K C -1.550 175.052 176.600 0.003 0.000 1.847 33 K CA -0.241 56.047 56.287 0.001 0.000 1.129 33 K CB -0.661 31.840 32.500 0.002 0.000 1.419 33 K HN 0.818 nan 8.250 nan 0.000 0.436 34 L N 1.147 122.372 121.223 0.003 0.000 2.991 34 L HA -0.160 4.180 4.340 -0.000 0.000 0.650 34 L C 0.078 176.951 176.870 0.005 0.000 1.327 34 L CA 0.300 55.143 54.840 0.005 0.000 1.153 34 L CB -0.623 41.439 42.059 0.006 0.000 1.914 34 L HN 0.555 nan 8.230 nan 0.000 0.856 35 E N 2.954 123.156 120.200 0.003 0.000 2.417 35 E HA 0.442 4.792 4.350 -0.000 0.000 0.261 35 E C -0.265 176.341 176.600 0.009 0.000 1.000 35 E CA 0.193 56.594 56.400 0.003 0.000 0.919 35 E CB 0.561 30.259 29.700 -0.003 0.000 0.955 35 E HN 0.359 nan 8.360 nan 0.000 0.455 36 L N 2.321 123.552 121.223 0.014 0.000 2.676 36 L HA 0.681 5.021 4.340 -0.000 0.000 0.262 36 L C -0.902 175.985 176.870 0.030 0.000 0.965 36 L CA -1.065 53.790 54.840 0.026 0.000 0.920 36 L CB 1.495 43.571 42.059 0.027 0.000 1.260 36 L HN 0.213 nan 8.230 nan 0.000 0.422 37 R N 1.996 122.520 120.500 0.040 0.000 2.750 37 R HA 0.499 4.839 4.340 -0.000 0.000 0.281 37 R C -0.932 175.409 176.300 0.069 0.000 0.972 37 R CA -0.847 55.277 56.100 0.040 0.000 0.912 37 R CB 2.150 32.462 30.300 0.019 0.000 1.187 37 R HN 0.701 nan 8.270 nan 0.000 0.464 38 K N 2.384 122.821 120.400 0.061 0.000 2.383 38 K HA 0.135 4.455 4.320 -0.000 0.000 0.286 38 K C -1.177 175.461 176.600 0.064 0.000 1.051 38 K CA 0.192 56.519 56.287 0.067 0.000 0.974 38 K CB 0.296 32.833 32.500 0.062 0.000 0.968 38 K HN 0.492 nan 8.250 nan 0.000 0.475 39 Y N 2.690 122.879 120.300 -0.186 0.000 2.677 39 Y HA 0.421 4.971 4.550 -0.000 0.000 0.334 39 Y C -1.417 174.078 175.900 -0.675 0.000 1.154 39 Y CA -1.571 56.327 58.100 -0.337 0.000 1.070 39 Y CB 1.288 39.675 38.460 -0.122 0.000 1.294 39 Y HN 0.662 nan 8.280 nan 0.000 0.475 40 C N 6.675 125.016 119.300 -1.597 0.000 2.322 40 C HA 0.809 5.269 4.460 -0.000 0.000 0.324 40 C C -2.818 171.779 174.990 -0.655 0.000 1.284 40 C CA -1.885 56.549 59.018 -0.974 0.000 1.606 40 C CB 0.760 28.117 27.740 -0.638 0.000 2.251 40 C HN 0.584 nan 8.230 nan 0.000 0.502 41 P HA 0.235 nan 4.420 nan 0.000 0.289 41 P C 0.124 177.571 177.300 0.245 0.000 1.302 41 P CA -0.585 62.547 63.100 0.053 0.000 0.923 41 P CB 1.320 33.053 31.700 0.055 0.000 1.238 42 W N 0.944 122.256 121.300 0.019 0.000 2.770 42 W HA 0.020 4.680 4.660 -0.000 0.000 0.256 42 W C 0.763 177.293 176.519 0.017 0.000 1.291 42 W CA -0.174 57.183 57.345 0.019 0.000 1.396 42 W CB 0.341 29.826 29.460 0.041 0.000 1.114 42 W HN 0.224 nan 8.180 nan 0.000 0.637 43 C N 4.123 123.552 119.300 0.214 0.000 3.031 43 C HA 0.299 4.759 4.460 -0.000 0.000 0.489 43 C C 0.668 175.673 174.990 0.024 0.000 1.020 43 C CA -0.213 58.858 59.018 0.089 0.000 1.104 43 C CB -2.602 25.206 27.740 0.112 0.000 1.470 43 C HN 0.341 nan 8.230 nan 0.000 0.583 44 R N 2.297 122.777 120.500 -0.034 0.000 1.795 44 R HA -0.145 4.195 4.340 -0.000 0.000 0.370 44 R C -0.043 176.231 176.300 -0.044 0.000 1.246 44 R CA 0.442 56.506 56.100 -0.060 0.000 1.151 44 R CB -0.659 29.606 30.300 -0.058 0.000 3.310 44 R HN 0.768 nan 8.270 nan 0.000 0.486 45 K N 4.222 124.595 120.400 -0.046 0.000 2.365 45 K HA -0.228 4.092 4.320 -0.000 0.000 0.242 45 K C 0.328 176.828 176.600 -0.167 0.000 1.078 45 K CA 1.624 57.866 56.287 -0.076 0.000 1.143 45 K CB -0.446 31.970 32.500 -0.141 0.000 0.735 45 K HN 0.750 nan 8.250 nan 0.000 0.494 46 H N 1.424 120.433 119.070 -0.101 0.000 3.169 46 H HA -0.059 4.497 4.556 -0.000 0.000 0.331 46 H C 0.192 175.456 175.328 -0.106 0.000 1.054 46 H CA 1.130 57.086 56.048 -0.152 0.000 1.321 46 H CB -0.297 29.322 29.762 -0.239 0.000 1.223 46 H HN 0.848 nan 8.280 nan 0.000 0.601 47 T N -0.220 114.287 114.554 -0.079 0.000 0.643 47 T HA -0.100 4.250 4.350 -0.000 0.000 0.764 47 T C 0.198 174.868 174.700 -0.050 0.000 0.990 47 T CA 0.545 62.618 62.100 -0.045 0.000 4.027 47 T CB -1.730 67.094 68.868 -0.073 0.000 2.276 47 T HN 1.445 nan 8.240 nan 0.000 0.395 48 V N 1.425 121.294 119.914 -0.074 0.000 6.585 48 V HA 0.920 5.040 4.120 -0.000 0.000 0.233 48 V C 0.453 176.465 176.094 -0.135 0.000 1.619 48 V CA 0.381 62.654 62.300 -0.044 0.000 0.693 48 V CB 0.195 32.040 31.823 0.037 0.000 1.526 48 V HN 1.555 nan 8.190 nan 0.000 0.354 49 H N -1.089 118.008 119.070 0.046 0.000 3.005 49 H HA 0.419 4.975 4.556 -0.000 0.000 0.306 49 H C 0.023 175.341 175.328 -0.017 0.000 1.320 49 H CA -0.617 55.432 56.048 0.002 0.000 1.737 49 H CB 0.611 30.397 29.762 0.039 0.000 2.346 49 H HN 0.530 nan 8.280 nan 0.000 0.448 50 R N 1.591 122.131 120.500 0.066 0.000 1.654 50 R HA 0.338 4.678 4.340 -0.000 0.000 0.124 50 R C 0.192 176.480 176.300 -0.021 0.000 1.833 50 R CA 0.570 56.679 56.100 0.016 0.000 1.809 50 R CB 0.104 30.406 30.300 0.003 0.000 1.113 50 R HN 0.866 nan 8.270 nan 0.000 0.531 51 E N -1.381 118.797 120.200 -0.036 0.000 2.427 51 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 51 E C -1.368 175.237 176.600 0.009 0.000 1.120 51 E CA -0.791 55.596 56.400 -0.022 0.000 0.869 51 E CB 0.931 30.627 29.700 -0.006 0.000 1.393 51 E HN 0.029 nan 8.360 nan 0.000 0.443 52 V N -1.309 118.633 119.914 0.045 0.000 3.080 52 V HA 0.975 5.095 4.120 -0.000 0.000 0.311 52 V C -0.622 175.496 176.094 0.041 0.000 1.389 52 V CA -0.129 62.209 62.300 0.064 0.000 1.049 52 V CB 1.107 33.016 31.823 0.143 0.000 1.078 52 V HN 1.309 nan 8.190 nan 0.000 0.468 53 K N 0.000 120.420 120.400 0.033 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