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 2wdj_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 0.000 176.864 176.870 -0.010 0.000 1.165 9 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 10 L N 5.041 126.258 121.223 -0.009 0.000 2.334 10 L HA 0.675 5.015 4.340 -0.000 0.000 0.277 10 L C -0.359 176.506 176.870 -0.008 0.000 1.075 10 L CA -0.464 54.370 54.840 -0.011 0.000 0.804 10 L CB 1.201 43.254 42.059 -0.011 0.000 1.174 10 L HN 0.484 nan 8.230 nan 0.000 0.438 11 L N 2.832 124.049 121.223 -0.010 0.000 2.643 11 L HA 0.370 4.710 4.340 -0.000 0.000 0.256 11 L C -0.705 176.163 176.870 -0.003 0.000 0.931 11 L CA -0.234 54.604 54.840 -0.003 0.000 0.895 11 L CB 2.439 44.494 42.059 -0.006 0.000 1.430 11 L HN 0.867 nan 8.230 nan 0.000 0.419 12 E N 2.451 122.664 120.200 0.023 0.000 2.299 12 E HA 0.596 4.946 4.350 -0.000 0.000 0.260 12 E C -1.271 175.361 176.600 0.054 0.000 0.944 12 E CA -0.469 55.958 56.400 0.046 0.000 0.815 12 E CB 2.397 32.169 29.700 0.120 0.000 1.252 12 E HN 0.558 nan 8.360 nan 0.000 0.418 13 C N 0.252 119.586 119.300 0.057 0.000 2.493 13 C HA 0.667 5.127 4.460 -0.000 0.000 0.326 13 C C 0.274 175.317 174.990 0.088 0.000 1.200 13 C CA -0.581 58.478 59.018 0.068 0.000 1.739 13 C CB 1.294 29.058 27.740 0.040 0.000 2.300 13 C HN 0.773 nan 8.230 nan 0.000 0.500 14 T N 0.061 114.616 114.554 0.001 0.000 2.895 14 T HA 0.232 4.582 4.350 -0.000 0.000 0.283 14 T C 0.565 175.030 174.700 -0.392 0.000 1.014 14 T CA -0.175 61.828 62.100 -0.161 0.000 1.037 14 T CB 0.900 69.688 68.868 -0.134 0.000 1.006 14 T HN 0.868 nan 8.240 nan 0.000 0.468 15 E N 2.518 122.420 120.200 -0.496 0.000 2.382 15 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 15 E C 0.156 176.521 176.600 -0.392 0.000 1.125 15 E CA -0.144 55.818 56.400 -0.730 0.000 0.929 15 E CB -1.312 28.191 29.700 -0.328 0.000 1.053 15 E HN 0.930 nan 8.360 nan 0.000 0.475 16 C N 0.461 119.590 119.300 -0.284 0.000 1.686 16 C HA -0.156 4.304 4.460 -0.000 0.000 0.209 16 C C 0.551 175.476 174.990 -0.108 0.000 0.879 16 C CA 0.157 59.085 59.018 -0.150 0.000 3.251 16 C CB -1.520 26.153 27.740 -0.112 0.000 1.849 16 C HN 0.641 nan 8.230 nan 0.000 0.232 17 K N 0.350 120.700 120.400 -0.084 0.000 3.434 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.303 17 K C 0.525 177.088 176.600 -0.062 0.000 1.351 17 K CA 1.931 58.183 56.287 -0.059 0.000 0.900 17 K CB -0.753 31.722 32.500 -0.043 0.000 1.385 17 K HN 1.131 nan 8.250 nan 0.000 0.477 18 R N -0.942 119.505 120.500 -0.089 0.000 2.829 18 R HA 0.420 4.760 4.340 -0.000 0.000 0.267 18 R C 0.975 177.196 176.300 -0.131 0.000 1.051 18 R CA -0.939 55.110 56.100 -0.085 0.000 0.927 18 R CB 0.296 30.553 30.300 -0.071 0.000 1.292 18 R HN -0.034 nan 8.270 nan 0.000 0.445 19 R N 1.852 122.276 120.500 -0.126 0.000 0.578 19 R HA 0.123 4.463 4.340 -0.000 0.000 0.048 19 R C 0.053 176.084 176.300 -0.449 0.000 0.480 19 R CA 0.673 56.637 56.100 -0.227 0.000 2.166 19 R CB -1.442 28.818 30.300 -0.067 0.000 0.498 19 R HN 0.868 nan 8.270 nan 0.000 0.803 20 N N -2.457 115.987 118.700 -0.426 0.000 4.654 20 N HA -0.243 4.497 4.740 -0.000 0.000 0.343 20 N C -1.660 173.378 175.510 -0.786 0.000 1.678 20 N CA 0.847 53.715 53.050 -0.302 0.000 2.945 20 N CB -0.214 38.249 38.487 -0.039 0.000 0.396 20 N HN 0.470 nan 8.380 nan 0.000 0.828 21 Y N -0.710 119.702 120.300 0.188 0.000 2.609 21 Y HA 0.641 5.191 4.550 0.000 0.000 0.336 21 Y C 0.513 176.499 175.900 0.143 0.000 1.129 21 Y CA -0.026 58.156 58.100 0.137 0.000 1.040 21 Y CB 1.606 40.114 38.460 0.080 0.000 1.310 21 Y HN 0.641 nan 8.280 nan 0.000 0.460 22 A N -0.380 122.513 122.820 0.122 0.000 2.048 22 A HA 0.302 4.622 4.320 -0.000 0.000 0.197 22 A C 0.612 178.103 177.584 -0.155 0.000 1.486 22 A CA 0.604 52.499 52.037 -0.238 0.000 1.029 22 A CB -0.545 17.980 19.000 -0.791 0.000 1.101 22 A HN 1.432 nan 8.150 nan 0.000 0.470 23 T N 0.204 114.729 114.554 -0.049 0.000 2.964 23 T HA -0.151 4.199 4.350 -0.000 0.000 0.458 23 T C 0.042 174.697 174.700 -0.075 0.000 0.776 23 T CA 1.158 63.236 62.100 -0.037 0.000 2.376 23 T CB -1.687 67.175 68.868 -0.010 0.000 1.655 23 T HN 0.571 nan 8.240 nan 0.000 0.574 24 E N 2.029 122.177 120.200 -0.086 0.000 3.388 24 E HA 0.537 4.887 4.350 -0.000 0.000 0.402 24 E C 0.562 177.133 176.600 -0.049 0.000 0.387 24 E CA -0.454 55.897 56.400 -0.083 0.000 2.276 24 E CB 0.337 29.976 29.700 -0.102 0.000 2.207 24 E HN 0.824 nan 8.360 nan 0.000 0.469 25 K N 0.935 121.310 120.400 -0.042 0.000 2.165 25 K HA 0.086 4.406 4.320 -0.000 0.000 0.385 25 K C -0.761 175.825 176.600 -0.024 0.000 1.630 25 K CA -0.156 56.115 56.287 -0.028 0.000 1.165 25 K CB 0.145 32.630 32.500 -0.025 0.000 1.401 25 K HN 0.178 nan 8.250 nan 0.000 0.471 26 N N 1.984 120.672 118.700 -0.020 0.000 2.240 26 N HA 0.121 4.861 4.740 -0.000 0.000 0.245 26 N C -0.124 175.378 175.510 -0.013 0.000 1.311 26 N CA 0.307 53.347 53.050 -0.016 0.000 0.873 26 N CB 0.262 38.743 38.487 -0.011 0.000 1.049 26 N HN 0.495 nan 8.380 nan 0.000 0.466 27 K N 0.381 120.775 120.400 -0.010 0.000 3.253 27 K HA 0.132 4.452 4.320 -0.000 0.000 0.171 27 K C 0.717 177.313 176.600 -0.007 0.000 1.035 27 K CA -0.133 56.148 56.287 -0.008 0.000 1.013 27 K CB 0.075 32.569 32.500 -0.009 0.000 0.674 27 K HN 0.447 nan 8.250 nan 0.000 0.407 28 R N 1.121 121.618 120.500 -0.006 0.000 2.459 28 R HA -0.368 3.972 4.340 -0.000 0.000 0.216 28 R C 1.479 177.777 176.300 -0.004 0.000 0.939 28 R CA 2.584 58.682 56.100 -0.004 0.000 0.742 28 R CB -0.376 29.922 30.300 -0.004 0.000 0.901 28 R HN 0.373 nan 8.270 nan 0.000 0.382 29 N N -0.269 118.429 118.700 -0.004 0.000 2.055 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.200 29 N C 1.118 176.626 175.510 -0.003 0.000 1.037 29 N CA 2.044 55.092 53.050 -0.003 0.000 0.881 29 N CB -0.883 37.602 38.487 -0.004 0.000 1.075 29 N HN 0.523 nan 8.380 nan 0.000 0.470 30 T N -0.109 114.443 114.554 -0.004 0.000 2.754 30 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 30 T C -2.581 172.117 174.700 -0.004 0.000 0.997 30 T CA -1.579 60.519 62.100 -0.004 0.000 0.982 30 T CB 0.345 69.210 68.868 -0.004 0.000 1.027 30 T HN -0.060 nan 8.240 nan 0.000 0.529 31 P HA 0.029 nan 4.420 nan 0.000 0.261 31 P C -0.395 176.902 177.300 -0.004 0.000 1.140 31 P CA 0.818 63.916 63.100 -0.003 0.000 0.757 31 P CB 0.085 31.783 31.700 -0.003 0.000 0.735 32 N N 2.077 120.775 118.700 -0.003 0.000 3.633 32 N HA 0.400 5.140 4.740 -0.000 0.000 0.344 32 N C -1.597 173.912 175.510 -0.002 0.000 1.627 32 N CA -0.500 52.548 53.050 -0.003 0.000 0.754 32 N CB 0.900 39.385 38.487 -0.004 0.000 2.450 32 N HN 0.036 nan 8.380 nan 0.000 0.592 33 K N 0.687 121.086 120.400 -0.001 0.000 7.179 33 K HA -0.128 4.192 4.320 -0.000 0.000 0.702 33 K C -0.926 175.674 176.600 0.001 0.000 2.556 33 K CA 0.494 56.781 56.287 -0.000 0.000 1.884 33 K CB -1.447 31.054 32.500 0.000 0.000 2.172 33 K HN 0.780 nan 8.250 nan 0.000 0.261 34 L N -0.128 121.096 121.223 0.002 0.000 3.709 34 L HA -0.250 4.090 4.340 -0.000 0.000 0.626 34 L C 0.462 177.334 176.870 0.003 0.000 1.119 34 L CA 0.671 55.513 54.840 0.003 0.000 0.996 34 L CB -0.676 41.385 42.059 0.004 0.000 1.327 34 L HN 0.660 nan 8.230 nan 0.000 0.808 35 E N 4.218 124.419 120.200 0.003 0.000 2.044 35 E HA 0.574 4.924 4.350 -0.000 0.000 0.282 35 E C -0.606 175.998 176.600 0.007 0.000 1.031 35 E CA -0.440 55.960 56.400 0.001 0.000 0.824 35 E CB 0.629 30.325 29.700 -0.005 0.000 1.076 35 E HN 0.379 nan 8.360 nan 0.000 0.395 36 L N 2.427 123.656 121.223 0.011 0.000 2.404 36 L HA 0.754 5.094 4.340 -0.000 0.000 0.272 36 L C -0.572 176.312 176.870 0.022 0.000 0.980 36 L CA -0.985 53.870 54.840 0.024 0.000 0.836 36 L CB 1.838 43.912 42.059 0.026 0.000 1.238 36 L HN 0.262 nan 8.230 nan 0.000 0.408 37 R N 1.830 122.346 120.500 0.026 0.000 2.535 37 R HA 0.350 4.690 4.340 -0.000 0.000 0.274 37 R C -1.034 175.273 176.300 0.012 0.000 1.090 37 R CA -0.919 55.189 56.100 0.012 0.000 0.930 37 R CB 2.744 33.035 30.300 -0.014 0.000 1.223 37 R HN 0.594 nan 8.270 nan 0.000 0.441 38 K N 2.069 122.479 120.400 0.017 0.000 2.561 38 K HA -0.082 4.238 4.320 -0.000 0.000 0.280 38 K C -1.174 175.383 176.600 -0.072 0.000 0.975 38 K CA 1.054 57.337 56.287 -0.007 0.000 1.024 38 K CB 0.340 32.848 32.500 0.015 0.000 0.883 38 K HN 0.464 nan 8.250 nan 0.000 0.496 39 Y N 1.934 121.960 120.300 -0.458 0.000 2.641 39 Y HA 0.243 4.793 4.550 0.000 0.000 0.333 39 Y C -1.437 174.045 175.900 -0.696 0.000 1.174 39 Y CA -1.297 56.420 58.100 -0.638 0.000 1.057 39 Y CB 1.130 39.040 38.460 -0.917 0.000 1.322 39 Y HN 0.687 nan 8.280 nan 0.000 0.457 40 C N 8.175 126.819 119.300 -1.093 0.000 2.273 40 C HA 0.689 5.149 4.460 -0.000 0.000 0.328 40 C C -2.019 172.703 174.990 -0.446 0.000 1.275 40 C CA -1.853 56.760 59.018 -0.675 0.000 1.704 40 C CB -0.061 27.440 27.740 -0.399 0.000 2.326 40 C HN 0.658 nan 8.230 nan 0.000 0.517 41 P HA 0.125 nan 4.420 nan 0.000 0.312 41 P C 0.125 177.526 177.300 0.169 0.000 1.307 41 P CA -0.006 63.162 63.100 0.113 0.000 0.738 41 P CB 0.674 32.480 31.700 0.176 0.000 1.422 42 W N -1.432 119.881 121.300 0.022 0.000 2.870 42 W HA 0.322 4.982 4.660 -0.000 0.000 0.358 42 W C -0.421 176.108 176.519 0.017 0.000 1.043 42 W CA -0.377 56.980 57.345 0.020 0.000 1.692 42 W CB 0.677 30.159 29.460 0.038 0.000 1.100 42 W HN 0.144 nan 8.180 nan 0.000 0.557 43 C N 3.434 122.887 119.300 0.255 0.000 2.407 43 C HA 0.512 4.972 4.460 -0.000 0.000 0.328 43 C C -0.334 174.715 174.990 0.099 0.000 1.137 43 C CA -0.610 58.470 59.018 0.102 0.000 1.390 43 C CB -0.261 27.503 27.740 0.039 0.000 1.989 43 C HN 0.221 nan 8.230 nan 0.000 0.432 44 R N 3.856 124.409 120.500 0.088 0.000 2.331 44 R HA -0.094 4.246 4.340 -0.000 0.000 0.335 44 R C 0.045 176.407 176.300 0.102 0.000 1.089 44 R CA 0.537 56.681 56.100 0.075 0.000 0.921 44 R CB -0.596 29.732 30.300 0.047 0.000 2.657 44 R HN 0.863 nan 8.270 nan 0.000 0.496 45 K N 3.033 123.500 120.400 0.111 0.000 2.393 45 K HA -0.087 4.233 4.320 -0.000 0.000 0.264 45 K C 1.467 178.151 176.600 0.140 0.000 0.979 45 K CA 0.337 56.704 56.287 0.134 0.000 0.893 45 K CB 0.260 32.809 32.500 0.080 0.000 0.967 45 K HN 0.701 nan 8.250 nan 0.000 0.521 46 H N -0.750 118.331 119.070 0.018 0.000 3.327 46 H HA 0.374 4.930 4.556 0.000 0.000 0.139 46 H C -0.009 175.326 175.328 0.011 0.000 1.537 46 H CA -0.228 55.834 56.048 0.022 0.000 1.647 46 H CB -0.250 29.529 29.762 0.029 0.000 1.061 46 H HN 0.433 nan 8.280 nan 0.000 0.839 47 T N -0.391 114.217 114.554 0.090 0.000 2.718 47 T HA 0.343 4.693 4.350 -0.000 0.000 0.267 47 T C 1.604 176.439 174.700 0.225 0.000 0.957 47 T CA 0.133 62.355 62.100 0.204 0.000 1.025 47 T CB 1.171 70.155 68.868 0.193 0.000 1.355 47 T HN 0.516 nan 8.240 nan 0.000 0.572 48 V N -2.072 117.974 119.914 0.219 0.000 2.575 48 V HA 0.287 4.407 4.120 -0.000 0.000 0.242 48 V C 0.325 176.578 176.094 0.266 0.000 1.045 48 V CA 0.638 63.043 62.300 0.175 0.000 1.065 48 V CB -1.464 30.415 31.823 0.094 0.000 0.717 48 V HN 0.927 nan 8.190 nan 0.000 0.467 49 H N 0.246 119.325 119.070 0.015 0.000 4.618 49 H HA 0.031 4.587 4.556 -0.000 0.000 0.257 49 H C 0.258 175.583 175.328 -0.006 0.000 0.545 49 H CA 0.902 56.955 56.048 0.007 0.000 0.688 49 H CB -0.245 29.528 29.762 0.019 0.000 0.965 49 H HN 0.557 nan 8.280 nan 0.000 0.303 50 R N 0.919 121.464 120.500 0.076 0.000 3.288 50 R HA 0.439 4.779 4.340 -0.000 0.000 0.245 50 R C 0.863 177.180 176.300 0.028 0.000 1.436 50 R CA -0.641 55.480 56.100 0.035 0.000 1.036 50 R CB 0.232 30.535 30.300 0.005 0.000 1.500 50 R HN 0.698 nan 8.270 nan 0.000 0.493 51 E N 0.594 120.802 120.200 0.014 0.000 2.928 51 E HA 0.301 4.651 4.350 -0.000 0.000 0.352 51 E C -0.320 176.291 176.600 0.018 0.000 0.523 51 E CA -0.100 56.308 56.400 0.013 0.000 2.011 51 E CB 0.029 29.734 29.700 0.008 0.000 1.898 51 E HN 0.159 nan 8.360 nan 0.000 0.516 52 V N -0.525 119.399 119.914 0.017 0.000 3.592 52 V HA -0.015 4.105 4.120 -0.000 0.000 0.513 52 V C -0.365 175.751 176.094 0.037 0.000 0.682 52 V CA 1.095 63.410 62.300 0.025 0.000 2.067 52 V CB -1.393 30.445 31.823 0.026 0.000 2.488 52 V HN 0.852 nan 8.190 nan 0.000 0.511 53 K N 0.000 120.424 120.400 0.040 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