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 2wh2_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 -0.012 0.000 1.165 9 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 10 L N 4.864 126.078 121.223 -0.013 0.000 2.289 10 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 10 L C -0.257 176.606 176.870 -0.012 0.000 1.049 10 L CA -0.474 54.355 54.840 -0.017 0.000 0.804 10 L CB 1.161 43.206 42.059 -0.023 0.000 1.195 10 L HN 0.437 nan 8.230 nan 0.000 0.428 11 L N 2.625 123.842 121.223 -0.011 0.000 2.271 11 L HA 0.659 4.999 4.340 -0.000 0.000 0.265 11 L C 0.071 176.950 176.870 0.015 0.000 1.013 11 L CA -0.577 54.266 54.840 0.005 0.000 0.820 11 L CB 1.917 43.978 42.059 0.002 0.000 1.352 11 L HN 0.585 nan 8.230 nan 0.000 0.443 12 E N 0.089 120.328 120.200 0.066 0.000 2.278 12 E HA 0.297 4.647 4.350 -0.000 0.000 0.272 12 E C -1.589 175.135 176.600 0.207 0.000 0.890 12 E CA -0.424 56.068 56.400 0.154 0.000 0.770 12 E CB 1.680 31.487 29.700 0.179 0.000 1.212 12 E HN 0.354 nan 8.360 nan 0.000 0.415 13 C N 2.124 121.529 119.300 0.176 0.000 2.325 13 C HA 0.493 4.953 4.460 -0.000 0.000 0.347 13 C C 0.769 175.887 174.990 0.213 0.000 1.263 13 C CA -0.141 58.971 59.018 0.157 0.000 1.806 13 C CB 0.410 28.155 27.740 0.009 0.000 2.405 13 C HN 0.677 nan 8.230 nan 0.000 0.537 14 T N 1.718 116.321 114.554 0.082 0.000 2.794 14 T HA 0.189 4.539 4.350 -0.000 0.000 0.280 14 T C 0.492 175.016 174.700 -0.293 0.000 0.987 14 T CA -0.288 61.716 62.100 -0.160 0.000 0.993 14 T CB 0.640 69.381 68.868 -0.211 0.000 0.939 14 T HN 0.834 nan 8.240 nan 0.000 0.449 15 E N 3.718 123.663 120.200 -0.426 0.000 2.902 15 E HA 0.014 4.364 4.350 -0.000 0.000 0.231 15 E C 0.528 176.928 176.600 -0.334 0.000 1.422 15 E CA -0.441 55.594 56.400 -0.609 0.000 1.418 15 E CB -1.554 27.981 29.700 -0.275 0.000 1.323 15 E HN 0.906 nan 8.360 nan 0.000 0.428 16 C N 0.911 120.055 119.300 -0.261 0.000 0.814 16 C HA -0.173 4.287 4.460 -0.000 0.000 0.530 16 C C 0.869 175.794 174.990 -0.108 0.000 1.174 16 C CA 0.471 59.406 59.018 -0.139 0.000 2.133 16 C CB -1.255 26.426 27.740 -0.098 0.000 3.483 16 C HN 0.771 nan 8.230 nan 0.000 0.336 17 K N 1.822 122.168 120.400 -0.089 0.000 3.097 17 K HA -0.109 4.211 4.320 -0.000 0.000 0.382 17 K C 1.069 177.631 176.600 -0.063 0.000 1.344 17 K CA 1.123 57.370 56.287 -0.067 0.000 1.765 17 K CB -0.857 31.601 32.500 -0.070 0.000 1.430 17 K HN 0.773 nan 8.250 nan 0.000 0.336 18 R N 1.264 121.717 120.500 -0.078 0.000 1.364 18 R HA 0.390 4.730 4.340 -0.000 0.000 0.097 18 R C 1.781 178.043 176.300 -0.064 0.000 0.962 18 R CA -0.029 56.038 56.100 -0.055 0.000 1.960 18 R CB -0.291 29.979 30.300 -0.050 0.000 1.053 18 R HN 0.267 nan 8.270 nan 0.000 0.714 19 R N 1.007 121.483 120.500 -0.040 0.000 2.081 19 R HA 0.171 4.511 4.340 -0.000 0.000 0.158 19 R C 0.414 176.521 176.300 -0.321 0.000 1.886 19 R CA 0.231 56.250 56.100 -0.135 0.000 1.479 19 R CB -1.701 28.614 30.300 0.024 0.000 1.254 19 R HN 0.847 nan 8.270 nan 0.000 0.475 20 N N -0.955 117.698 118.700 -0.079 0.000 5.854 20 N HA -0.301 4.439 4.740 -0.000 0.000 0.383 20 N C -1.418 173.838 175.510 -0.424 0.000 0.976 20 N CA 1.362 54.399 53.050 -0.022 0.000 2.370 20 N CB -0.146 38.461 38.487 0.200 0.000 0.631 20 N HN 0.398 nan 8.380 nan 0.000 0.668 21 Y N -2.323 118.081 120.300 0.174 0.000 2.779 21 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 21 Y C 0.311 176.295 175.900 0.140 0.000 1.252 21 Y CA -0.033 58.147 58.100 0.133 0.000 1.072 21 Y CB 1.269 39.755 38.460 0.043 0.000 1.343 21 Y HN 0.684 nan 8.280 nan 0.000 0.450 22 A N -0.539 122.406 122.820 0.210 0.000 2.604 22 A HA 0.384 4.704 4.320 -0.000 0.000 0.157 22 A C 0.140 177.694 177.584 -0.051 0.000 1.680 22 A CA 0.444 52.488 52.037 0.012 0.000 1.227 22 A CB -0.556 18.210 19.000 -0.391 0.000 1.493 22 A HN 1.602 nan 8.150 nan 0.000 0.453 23 T N -0.693 113.858 114.554 -0.006 0.000 0.557 23 T HA -0.030 4.320 4.350 -0.000 0.000 0.772 23 T C -0.520 174.142 174.700 -0.062 0.000 0.992 23 T CA 1.307 63.390 62.100 -0.028 0.000 4.067 23 T CB -0.844 68.006 68.868 -0.031 0.000 2.297 23 T HN 0.778 nan 8.240 nan 0.000 0.397 24 E N 2.717 122.888 120.200 -0.049 0.000 2.359 24 E HA 0.653 5.003 4.350 -0.000 0.000 0.223 24 E C -0.576 176.003 176.600 -0.035 0.000 0.877 24 E CA -1.018 55.349 56.400 -0.054 0.000 0.887 24 E CB 1.141 30.799 29.700 -0.070 0.000 1.890 24 E HN 0.791 nan 8.360 nan 0.000 0.419 25 K N 0.851 121.231 120.400 -0.033 0.000 2.601 25 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 25 K C -0.911 175.678 176.600 -0.019 0.000 0.966 25 K CA -0.590 55.684 56.287 -0.023 0.000 0.827 25 K CB 1.502 33.989 32.500 -0.022 0.000 1.178 25 K HN 0.148 nan 8.250 nan 0.000 0.437 26 N N 1.325 120.017 118.700 -0.013 0.000 2.489 26 N HA 0.286 5.026 4.740 -0.000 0.000 0.284 26 N C -0.194 175.312 175.510 -0.007 0.000 1.158 26 N CA -0.532 52.513 53.050 -0.009 0.000 0.965 26 N CB 0.937 39.421 38.487 -0.004 0.000 1.195 26 N HN 0.287 nan 8.380 nan 0.000 0.506 27 K N 1.995 122.392 120.400 -0.006 0.000 2.593 27 K HA 0.262 4.582 4.320 -0.000 0.000 0.208 27 K C 0.646 177.244 176.600 -0.003 0.000 1.051 27 K CA -0.308 55.976 56.287 -0.005 0.000 1.111 27 K CB 0.193 32.690 32.500 -0.005 0.000 0.849 27 K HN 0.512 nan 8.250 nan 0.000 0.479 28 R N 0.661 121.160 120.500 -0.002 0.000 3.570 28 R HA -0.352 3.988 4.340 -0.000 0.000 0.400 28 R C 1.318 177.618 176.300 0.000 0.000 0.601 28 R CA 2.504 58.603 56.100 -0.000 0.000 0.561 28 R CB -1.201 29.099 30.300 -0.001 0.000 0.620 28 R HN 0.323 nan 8.270 nan 0.000 0.312 29 N N 0.562 119.261 118.700 -0.000 0.000 2.022 29 N HA -0.075 4.665 4.740 -0.000 0.000 0.194 29 N C 0.388 175.898 175.510 0.000 0.000 1.057 29 N CA 1.760 54.810 53.050 0.000 0.000 0.849 29 N CB -0.928 37.559 38.487 -0.000 0.000 1.044 29 N HN 0.489 nan 8.380 nan 0.000 0.424 30 T N 2.743 117.297 114.554 -0.001 0.000 2.923 30 T HA -0.012 4.338 4.350 -0.000 0.000 0.309 30 T C -2.386 172.313 174.700 -0.000 0.000 1.059 30 T CA -0.679 61.420 62.100 -0.001 0.000 1.133 30 T CB -0.255 68.612 68.868 -0.002 0.000 1.053 30 T HN 0.130 nan 8.240 nan 0.000 0.530 31 P HA -0.168 nan 4.420 nan 0.000 0.044 31 P C -0.386 176.915 177.300 0.001 0.000 0.521 31 P CA 0.987 64.088 63.100 0.001 0.000 1.057 31 P CB -0.404 31.297 31.700 0.001 0.000 1.807 32 N N 1.973 120.674 118.700 0.002 0.000 2.446 32 N HA 0.549 5.289 4.740 -0.000 0.000 0.272 32 N C -1.666 173.846 175.510 0.004 0.000 1.127 32 N CA -0.668 52.383 53.050 0.003 0.000 0.896 32 N CB 1.339 39.827 38.487 0.001 0.000 1.658 32 N HN -0.200 nan 8.380 nan 0.000 0.483 33 K N 3.083 123.487 120.400 0.005 0.000 2.259 33 K HA 0.196 4.516 4.320 -0.000 0.000 0.514 33 K C -1.500 175.105 176.600 0.009 0.000 1.592 33 K CA -0.298 55.993 56.287 0.007 0.000 1.204 33 K CB -0.813 31.691 32.500 0.006 0.000 1.677 33 K HN 0.813 nan 8.250 nan 0.000 0.434 34 L N 0.162 121.392 121.223 0.011 0.000 0.622 34 L HA -0.184 4.156 4.340 -0.000 0.000 0.356 34 L C -0.658 176.221 176.870 0.015 0.000 0.938 34 L CA 0.290 55.138 54.840 0.014 0.000 1.223 34 L CB -0.432 41.635 42.059 0.013 0.000 0.077 34 L HN 0.748 nan 8.230 nan 0.000 0.097 35 E N 1.215 121.426 120.200 0.019 0.000 3.575 35 E HA 0.553 4.903 4.350 -0.000 0.000 0.390 35 E C -1.851 174.768 176.600 0.032 0.000 1.009 35 E CA -0.384 56.028 56.400 0.021 0.000 0.750 35 E CB 0.758 30.467 29.700 0.016 0.000 1.339 35 E HN 0.658 nan 8.360 nan 0.000 0.475 36 L N 1.936 123.180 121.223 0.035 0.000 2.455 36 L HA 0.884 5.224 4.340 -0.000 0.000 0.264 36 L C -0.861 176.044 176.870 0.059 0.000 0.968 36 L CA -1.069 53.805 54.840 0.057 0.000 0.827 36 L CB 2.161 44.252 42.059 0.054 0.000 1.317 36 L HN 0.542 nan 8.230 nan 0.000 0.407 37 R N 1.155 121.707 120.500 0.086 0.000 2.536 37 R HA 0.404 4.744 4.340 -0.000 0.000 0.269 37 R C -1.376 175.002 176.300 0.130 0.000 1.113 37 R CA -1.019 55.128 56.100 0.079 0.000 0.948 37 R CB 1.789 32.105 30.300 0.027 0.000 1.237 37 R HN 0.694 nan 8.270 nan 0.000 0.441 38 K N 1.986 122.473 120.400 0.145 0.000 2.569 38 K HA -0.086 4.234 4.320 -0.000 0.000 0.280 38 K C -1.371 175.337 176.600 0.180 0.000 0.984 38 K CA 0.839 57.244 56.287 0.198 0.000 1.064 38 K CB 0.259 32.879 32.500 0.198 0.000 0.866 38 K HN 0.627 nan 8.250 nan 0.000 0.492 39 Y N 3.186 123.434 120.300 -0.085 0.000 2.465 39 Y HA 0.182 4.732 4.550 -0.000 0.000 0.323 39 Y C -1.272 174.384 175.900 -0.407 0.000 1.191 39 Y CA -1.313 56.561 58.100 -0.376 0.000 1.082 39 Y CB 0.553 38.615 38.460 -0.664 0.000 1.334 39 Y HN 0.761 nan 8.280 nan 0.000 0.449 40 C N 9.689 128.261 119.300 -1.213 0.000 2.593 40 C HA 0.670 5.130 4.460 -0.000 0.000 0.409 40 C C -1.901 172.620 174.990 -0.781 0.000 1.304 40 C CA -0.985 57.489 59.018 -0.908 0.000 2.007 40 C CB 0.005 27.340 27.740 -0.675 0.000 2.614 40 C HN 0.776 nan 8.230 nan 0.000 0.585 41 P HA 0.428 nan 4.420 nan 0.000 0.330 41 P C -0.337 177.049 177.300 0.142 0.000 1.323 41 P CA 0.205 63.309 63.100 0.006 0.000 0.828 41 P CB 0.525 32.319 31.700 0.157 0.000 2.009 42 W N -0.237 121.030 121.300 -0.055 0.000 2.407 42 W HA 0.450 5.110 4.660 -0.000 0.000 0.370 42 W C -1.123 175.382 176.519 -0.023 0.000 0.928 42 W CA -0.917 56.409 57.345 -0.031 0.000 2.005 42 W CB -1.174 28.282 29.460 -0.007 0.000 1.171 42 W HN 0.199 nan 8.180 nan 0.000 0.572 43 C N 1.127 120.367 119.300 -0.101 0.000 3.384 43 C HA 0.585 5.045 4.460 -0.000 0.000 0.294 43 C C 0.913 175.833 174.990 -0.117 0.000 1.062 43 C CA -0.771 58.108 59.018 -0.232 0.000 1.325 43 C CB 0.098 27.573 27.740 -0.442 0.000 1.793 43 C HN 0.419 nan 8.230 nan 0.000 0.563 44 R N 0.284 120.743 120.500 -0.067 0.000 3.415 44 R HA -0.133 4.207 4.340 -0.000 0.000 0.433 44 R C 0.028 176.333 176.300 0.008 0.000 0.524 44 R CA 1.700 57.780 56.100 -0.033 0.000 1.484 44 R CB -1.515 28.759 30.300 -0.045 0.000 2.053 44 R HN 0.973 nan 8.270 nan 0.000 0.346 45 K N -0.095 120.314 120.400 0.015 0.000 6.128 45 K HA -0.144 4.176 4.320 -0.000 0.000 0.646 45 K C -0.624 176.064 176.600 0.146 0.000 2.516 45 K CA 1.227 57.553 56.287 0.065 0.000 1.948 45 K CB -1.119 31.457 32.500 0.127 0.000 2.706 45 K HN 0.538 nan 8.250 nan 0.000 0.158 46 H N -1.827 117.233 119.070 -0.016 0.000 3.173 46 H HA -0.136 4.420 4.556 -0.000 0.000 0.314 46 H C 0.066 175.436 175.328 0.070 0.000 0.930 46 H CA 1.626 57.691 56.048 0.028 0.000 0.983 46 H CB -0.803 28.969 29.762 0.016 0.000 1.568 46 H HN 0.697 nan 8.280 nan 0.000 0.343 47 T N 0.114 114.776 114.554 0.180 0.000 2.797 47 T HA 0.521 4.871 4.350 -0.000 0.000 0.267 47 T C 1.478 176.329 174.700 0.253 0.000 0.986 47 T CA -0.216 61.963 62.100 0.132 0.000 0.999 47 T CB 1.443 70.287 68.868 -0.039 0.000 1.508 47 T HN 0.401 nan 8.240 nan 0.000 0.595 48 V N -1.403 118.613 119.914 0.169 0.000 2.908 48 V HA 0.351 4.471 4.120 -0.000 0.000 0.240 48 V C -0.358 175.974 176.094 0.395 0.000 1.117 48 V CA 0.723 63.177 62.300 0.256 0.000 1.133 48 V CB -1.129 30.758 31.823 0.108 0.000 0.857 48 V HN 0.980 nan 8.190 nan 0.000 0.478 49 H N 0.383 119.483 119.070 0.050 0.000 4.681 49 H HA 0.006 4.562 4.556 -0.000 0.000 0.273 49 H C 0.323 175.661 175.328 0.016 0.000 0.577 49 H CA 0.714 56.783 56.048 0.036 0.000 0.730 49 H CB -0.463 29.336 29.762 0.062 0.000 0.982 49 H HN 0.508 nan 8.280 nan 0.000 0.312 50 R N 2.038 122.598 120.500 0.101 0.000 2.520 50 R HA 0.554 4.894 4.340 -0.000 0.000 0.108 50 R C 0.366 176.706 176.300 0.067 0.000 1.329 50 R CA -0.202 55.936 56.100 0.063 0.000 1.130 50 R CB 0.249 30.568 30.300 0.032 0.000 0.965 50 R HN 0.735 nan 8.270 nan 0.000 0.405 51 E N -0.443 119.793 120.200 0.060 0.000 4.039 51 E HA 0.538 4.888 4.350 -0.000 0.000 0.144 51 E C -0.983 175.675 176.600 0.096 0.000 1.036 51 E CA -0.842 55.599 56.400 0.069 0.000 0.882 51 E CB 1.493 31.220 29.700 0.045 0.000 1.874 51 E HN 0.041 nan 8.360 nan 0.000 0.392 52 V N -0.920 119.040 119.914 0.076 0.000 3.221 52 V HA 0.304 4.424 4.120 -0.000 0.000 0.466 52 V C -0.876 175.253 176.094 0.058 0.000 0.688 52 V CA 0.063 62.410 62.300 0.079 0.000 1.995 52 V CB -0.474 31.425 31.823 0.127 0.000 2.455 52 V HN 0.994 nan 8.190 nan 0.000 0.494 53 K N 0.000 120.422 120.400 0.036 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