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 2wdi_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 5.079 126.297 121.223 -0.009 0.000 2.334 10 L HA 0.676 5.016 4.340 -0.000 0.000 0.277 10 L C -0.361 176.505 176.870 -0.008 0.000 1.075 10 L CA -0.456 54.378 54.840 -0.011 0.000 0.804 10 L CB 1.195 43.248 42.059 -0.011 0.000 1.174 10 L HN 0.481 nan 8.230 nan 0.000 0.438 11 L N 2.884 124.101 121.223 -0.010 0.000 2.643 11 L HA 0.376 4.716 4.340 -0.000 0.000 0.256 11 L C -0.710 176.158 176.870 -0.003 0.000 0.931 11 L CA -0.235 54.603 54.840 -0.003 0.000 0.895 11 L CB 2.453 44.509 42.059 -0.006 0.000 1.430 11 L HN 0.864 nan 8.230 nan 0.000 0.419 12 E N 2.410 122.623 120.200 0.022 0.000 2.299 12 E HA 0.596 4.946 4.350 -0.000 0.000 0.260 12 E C -1.273 175.358 176.600 0.052 0.000 0.944 12 E CA -0.472 55.955 56.400 0.045 0.000 0.815 12 E CB 2.388 32.159 29.700 0.118 0.000 1.252 12 E HN 0.559 nan 8.360 nan 0.000 0.418 13 C N 0.247 119.580 119.300 0.055 0.000 2.493 13 C HA 0.664 5.124 4.460 -0.000 0.000 0.326 13 C C 0.272 175.314 174.990 0.087 0.000 1.200 13 C CA -0.592 58.466 59.018 0.066 0.000 1.739 13 C CB 1.274 29.036 27.740 0.036 0.000 2.300 13 C HN 0.769 nan 8.230 nan 0.000 0.500 14 T N 0.102 114.657 114.554 0.002 0.000 2.867 14 T HA 0.229 4.579 4.350 -0.000 0.000 0.282 14 T C 0.580 175.048 174.700 -0.387 0.000 1.000 14 T CA -0.170 61.835 62.100 -0.159 0.000 1.042 14 T CB 0.881 69.670 68.868 -0.132 0.000 0.973 14 T HN 0.870 nan 8.240 nan 0.000 0.465 15 E N 2.565 122.468 120.200 -0.494 0.000 2.382 15 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 15 E C 0.155 176.519 176.600 -0.393 0.000 1.125 15 E CA -0.137 55.823 56.400 -0.733 0.000 0.929 15 E CB -1.313 28.188 29.700 -0.332 0.000 1.053 15 E HN 0.932 nan 8.360 nan 0.000 0.475 16 C N 0.443 119.573 119.300 -0.283 0.000 1.686 16 C HA -0.155 4.305 4.460 -0.000 0.000 0.209 16 C C 0.548 175.473 174.990 -0.108 0.000 0.879 16 C CA 0.156 59.084 59.018 -0.150 0.000 3.251 16 C CB -1.536 26.136 27.740 -0.112 0.000 1.849 16 C HN 0.640 nan 8.230 nan 0.000 0.232 17 K N 0.337 120.687 120.400 -0.084 0.000 3.434 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.303 17 K C 0.527 177.090 176.600 -0.062 0.000 1.351 17 K CA 1.933 58.185 56.287 -0.059 0.000 0.900 17 K CB -0.751 31.723 32.500 -0.043 0.000 1.385 17 K HN 1.130 nan 8.250 nan 0.000 0.477 18 R N -0.934 119.513 120.500 -0.089 0.000 2.829 18 R HA 0.420 4.760 4.340 -0.000 0.000 0.267 18 R C 0.974 177.195 176.300 -0.132 0.000 1.051 18 R CA -0.939 55.109 56.100 -0.086 0.000 0.927 18 R CB 0.297 30.554 30.300 -0.072 0.000 1.292 18 R HN -0.034 nan 8.270 nan 0.000 0.445 19 R N 1.852 122.275 120.500 -0.128 0.000 0.578 19 R HA 0.124 4.464 4.340 -0.000 0.000 0.048 19 R C 0.050 176.078 176.300 -0.453 0.000 0.480 19 R CA 0.667 56.629 56.100 -0.230 0.000 2.166 19 R CB -1.435 28.823 30.300 -0.069 0.000 0.498 19 R HN 0.868 nan 8.270 nan 0.000 0.803 20 N N -2.460 115.980 118.700 -0.433 0.000 4.654 20 N HA -0.242 4.498 4.740 -0.000 0.000 0.343 20 N C -1.664 173.377 175.510 -0.783 0.000 1.678 20 N CA 0.834 53.700 53.050 -0.305 0.000 2.945 20 N CB -0.217 38.247 38.487 -0.040 0.000 0.396 20 N HN 0.470 nan 8.380 nan 0.000 0.828 21 Y N -0.681 119.731 120.300 0.187 0.000 2.597 21 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 21 Y C 0.518 176.501 175.900 0.139 0.000 1.097 21 Y CA -0.021 58.159 58.100 0.134 0.000 1.037 21 Y CB 1.615 40.123 38.460 0.079 0.000 1.305 21 Y HN 0.642 nan 8.280 nan 0.000 0.463 22 A N -0.388 122.503 122.820 0.118 0.000 2.048 22 A HA 0.300 4.620 4.320 -0.000 0.000 0.197 22 A C 0.610 178.100 177.584 -0.157 0.000 1.486 22 A CA 0.604 52.494 52.037 -0.244 0.000 1.029 22 A CB -0.545 17.975 19.000 -0.799 0.000 1.101 22 A HN 1.429 nan 8.150 nan 0.000 0.470 23 T N 0.208 114.732 114.554 -0.050 0.000 2.964 23 T HA -0.151 4.199 4.350 -0.000 0.000 0.458 23 T C 0.044 174.699 174.700 -0.075 0.000 0.776 23 T CA 1.161 63.239 62.100 -0.037 0.000 2.376 23 T CB -1.682 67.180 68.868 -0.011 0.000 1.655 23 T HN 0.571 nan 8.240 nan 0.000 0.574 24 E N 2.031 122.180 120.200 -0.086 0.000 3.388 24 E HA 0.537 4.887 4.350 -0.000 0.000 0.402 24 E C 0.563 177.134 176.600 -0.049 0.000 0.387 24 E CA -0.450 55.901 56.400 -0.083 0.000 2.276 24 E CB 0.337 29.976 29.700 -0.101 0.000 2.207 24 E HN 0.825 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 -0.770 175.815 176.600 -0.024 0.000 1.630 25 K CA -0.155 56.115 56.287 -0.028 0.000 1.165 25 K CB 0.143 32.629 32.500 -0.024 0.000 1.401 25 K HN 0.177 nan 8.250 nan 0.000 0.471 26 N N 1.986 120.675 118.700 -0.019 0.000 2.240 26 N HA 0.122 4.862 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 0.304 53.344 53.050 -0.016 0.000 0.873 26 N CB 0.268 38.748 38.487 -0.011 0.000 1.049 26 N HN 0.495 nan 8.380 nan 0.000 0.466 27 K N 0.410 120.804 120.400 -0.010 0.000 3.253 27 K HA 0.134 4.454 4.320 -0.000 0.000 0.171 27 K C 0.722 177.318 176.600 -0.006 0.000 1.035 27 K CA -0.137 56.145 56.287 -0.008 0.000 1.013 27 K CB 0.089 32.584 32.500 -0.009 0.000 0.674 27 K HN 0.449 nan 8.250 nan 0.000 0.407 28 R N 1.124 121.621 120.500 -0.006 0.000 2.459 28 R HA -0.369 3.971 4.340 -0.000 0.000 0.216 28 R C 1.476 177.774 176.300 -0.004 0.000 0.939 28 R CA 2.582 58.680 56.100 -0.004 0.000 0.742 28 R CB -0.380 29.918 30.300 -0.004 0.000 0.901 28 R HN 0.373 nan 8.270 nan 0.000 0.382 29 N N -0.267 118.430 118.700 -0.004 0.000 2.055 29 N HA -0.172 4.568 4.740 -0.000 0.000 0.200 29 N C 1.119 176.627 175.510 -0.003 0.000 1.037 29 N CA 2.047 55.095 53.050 -0.003 0.000 0.881 29 N CB -0.894 37.591 38.487 -0.004 0.000 1.075 29 N HN 0.523 nan 8.380 nan 0.000 0.470 30 T N -0.101 114.450 114.554 -0.004 0.000 2.754 30 T HA 0.264 4.614 4.350 -0.000 0.000 0.286 30 T C -2.580 172.118 174.700 -0.004 0.000 0.997 30 T CA -1.571 60.527 62.100 -0.004 0.000 0.982 30 T CB 0.323 69.188 68.868 -0.004 0.000 1.027 30 T HN -0.058 nan 8.240 nan 0.000 0.529 31 P HA 0.028 nan 4.420 nan 0.000 0.261 31 P C -0.397 176.900 177.300 -0.004 0.000 1.140 31 P CA 0.819 63.917 63.100 -0.003 0.000 0.757 31 P CB 0.080 31.778 31.700 -0.003 0.000 0.735 32 N N 2.101 120.799 118.700 -0.003 0.000 3.633 32 N HA 0.401 5.141 4.740 -0.000 0.000 0.344 32 N C -1.590 173.919 175.510 -0.002 0.000 1.627 32 N CA -0.499 52.549 53.050 -0.003 0.000 0.754 32 N CB 0.905 39.389 38.487 -0.004 0.000 2.450 32 N HN 0.035 nan 8.380 nan 0.000 0.592 33 K N 0.689 121.088 120.400 -0.001 0.000 7.179 33 K HA -0.129 4.191 4.320 -0.000 0.000 0.702 33 K C -0.920 175.680 176.600 0.001 0.000 2.556 33 K CA 0.493 56.780 56.287 -0.000 0.000 1.884 33 K CB -1.452 31.048 32.500 0.000 0.000 2.172 33 K HN 0.780 nan 8.250 nan 0.000 0.261 34 L N -0.132 121.092 121.223 0.002 0.000 3.709 34 L HA -0.250 4.090 4.340 -0.000 0.000 0.626 34 L C 0.464 177.336 176.870 0.003 0.000 1.119 34 L CA 0.669 55.511 54.840 0.003 0.000 0.996 34 L CB -0.680 41.381 42.059 0.004 0.000 1.327 34 L HN 0.659 nan 8.230 nan 0.000 0.808 35 E N 4.202 124.403 120.200 0.002 0.000 2.044 35 E HA 0.569 4.919 4.350 -0.000 0.000 0.282 35 E C -0.602 176.002 176.600 0.007 0.000 1.031 35 E CA -0.434 55.967 56.400 0.001 0.000 0.824 35 E CB 0.614 30.311 29.700 -0.005 0.000 1.076 35 E HN 0.379 nan 8.360 nan 0.000 0.395 36 L N 2.432 123.661 121.223 0.010 0.000 2.404 36 L HA 0.753 5.093 4.340 -0.000 0.000 0.272 36 L C -0.563 176.320 176.870 0.022 0.000 0.980 36 L CA -0.984 53.870 54.840 0.023 0.000 0.836 36 L CB 1.833 43.907 42.059 0.025 0.000 1.238 36 L HN 0.258 nan 8.230 nan 0.000 0.408 37 R N 1.835 122.351 120.500 0.026 0.000 2.535 37 R HA 0.350 4.690 4.340 -0.000 0.000 0.274 37 R C -1.031 175.276 176.300 0.012 0.000 1.090 37 R CA -0.918 55.189 56.100 0.012 0.000 0.930 37 R CB 2.745 33.037 30.300 -0.014 0.000 1.223 37 R HN 0.592 nan 8.270 nan 0.000 0.441 38 K N 2.079 122.489 120.400 0.017 0.000 2.561 38 K HA -0.081 4.239 4.320 -0.000 0.000 0.280 38 K C -1.176 175.380 176.600 -0.073 0.000 0.975 38 K CA 1.055 57.338 56.287 -0.007 0.000 1.024 38 K CB 0.341 32.849 32.500 0.013 0.000 0.883 38 K HN 0.463 nan 8.250 nan 0.000 0.496 39 Y N 1.937 121.962 120.300 -0.458 0.000 2.624 39 Y HA 0.242 4.792 4.550 0.000 0.000 0.334 39 Y C -1.427 174.055 175.900 -0.696 0.000 1.155 39 Y CA -1.290 56.425 58.100 -0.642 0.000 1.046 39 Y CB 1.139 39.041 38.460 -0.929 0.000 1.316 39 Y HN 0.686 nan 8.280 nan 0.000 0.457 40 C N 8.192 126.838 119.300 -1.090 0.000 2.273 40 C HA 0.689 5.149 4.460 -0.000 0.000 0.328 40 C C -2.021 172.706 174.990 -0.437 0.000 1.275 40 C CA -1.852 56.767 59.018 -0.665 0.000 1.704 40 C CB -0.062 27.445 27.740 -0.389 0.000 2.326 40 C HN 0.659 nan 8.230 nan 0.000 0.517 41 P HA 0.127 nan 4.420 nan 0.000 0.312 41 P C 0.119 177.523 177.300 0.172 0.000 1.307 41 P CA -0.012 63.158 63.100 0.118 0.000 0.738 41 P CB 0.677 32.484 31.700 0.178 0.000 1.422 42 W N -1.427 119.888 121.300 0.025 0.000 2.870 42 W HA 0.323 4.983 4.660 -0.000 0.000 0.358 42 W C -0.427 176.103 176.519 0.018 0.000 1.043 42 W CA -0.378 56.980 57.345 0.021 0.000 1.692 42 W CB 0.676 30.159 29.460 0.039 0.000 1.100 42 W HN 0.145 nan 8.180 nan 0.000 0.557 43 C N 3.424 122.877 119.300 0.256 0.000 2.407 43 C HA 0.513 4.973 4.460 -0.000 0.000 0.328 43 C C -0.342 174.708 174.990 0.100 0.000 1.137 43 C CA -0.611 58.469 59.018 0.103 0.000 1.390 43 C CB -0.248 27.516 27.740 0.040 0.000 1.989 43 C HN 0.222 nan 8.230 nan 0.000 0.432 44 R N 3.855 124.408 120.500 0.089 0.000 2.331 44 R HA -0.094 4.246 4.340 -0.000 0.000 0.335 44 R C 0.030 176.392 176.300 0.102 0.000 1.089 44 R CA 0.537 56.682 56.100 0.075 0.000 0.921 44 R CB -0.597 29.731 30.300 0.047 0.000 2.657 44 R HN 0.866 nan 8.270 nan 0.000 0.496 45 K N 3.064 123.530 120.400 0.111 0.000 2.393 45 K HA -0.086 4.234 4.320 -0.000 0.000 0.264 45 K C 1.467 178.149 176.600 0.136 0.000 0.979 45 K CA 0.332 56.699 56.287 0.133 0.000 0.893 45 K CB 0.266 32.812 32.500 0.077 0.000 0.967 45 K HN 0.701 nan 8.250 nan 0.000 0.521 46 H N -0.707 118.374 119.070 0.019 0.000 3.327 46 H HA 0.370 4.926 4.556 -0.000 0.000 0.139 46 H C -0.011 175.324 175.328 0.012 0.000 1.537 46 H CA -0.225 55.837 56.048 0.023 0.000 1.647 46 H CB -0.248 29.532 29.762 0.030 0.000 1.061 46 H HN 0.433 nan 8.280 nan 0.000 0.839 47 T N -0.396 114.214 114.554 0.094 0.000 2.718 47 T HA 0.343 4.692 4.350 -0.000 0.000 0.267 47 T C 1.604 176.439 174.700 0.224 0.000 0.957 47 T CA 0.133 62.355 62.100 0.204 0.000 1.025 47 T CB 1.164 70.145 68.868 0.189 0.000 1.355 47 T HN 0.517 nan 8.240 nan 0.000 0.572 48 V N -2.102 117.942 119.914 0.216 0.000 2.575 48 V HA 0.289 4.409 4.120 -0.000 0.000 0.242 48 V C 0.317 176.569 176.094 0.263 0.000 1.045 48 V CA 0.618 63.022 62.300 0.173 0.000 1.065 48 V CB -1.465 30.413 31.823 0.093 0.000 0.717 48 V HN 0.927 nan 8.190 nan 0.000 0.467 49 H N 0.268 119.346 119.070 0.015 0.000 4.618 49 H HA 0.029 4.585 4.556 -0.000 0.000 0.257 49 H C 0.265 175.589 175.328 -0.007 0.000 0.545 49 H CA 0.912 56.964 56.048 0.007 0.000 0.688 49 H CB -0.236 29.536 29.762 0.018 0.000 0.965 49 H HN 0.554 nan 8.280 nan 0.000 0.303 50 R N 0.944 121.490 120.500 0.077 0.000 3.288 50 R HA 0.440 4.780 4.340 -0.000 0.000 0.245 50 R C 0.860 177.176 176.300 0.028 0.000 1.436 50 R CA -0.637 55.484 56.100 0.035 0.000 1.036 50 R CB 0.226 30.528 30.300 0.005 0.000 1.500 50 R HN 0.698 nan 8.270 nan 0.000 0.493 51 E N 0.590 120.798 120.200 0.014 0.000 2.928 51 E HA 0.307 4.657 4.350 -0.000 0.000 0.352 51 E C -0.323 176.288 176.600 0.018 0.000 0.523 51 E CA -0.114 56.293 56.400 0.012 0.000 2.011 51 E CB 0.036 29.741 29.700 0.008 0.000 1.898 51 E HN 0.158 nan 8.360 nan 0.000 0.516 52 V N -0.537 119.387 119.914 0.017 0.000 3.592 52 V HA -0.011 4.109 4.120 -0.000 0.000 0.513 52 V C -0.369 175.747 176.094 0.036 0.000 0.682 52 V CA 1.080 63.395 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 0.854 nan 8.190 nan 0.000 0.511 53 K N 0.000 120.424 120.400 0.039 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