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 3kcr_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 0.558 120.966 120.400 0.012 0.000 2.535 2 K HA 0.722 5.042 4.320 0.001 0.000 0.250 2 K C -1.088 175.522 176.600 0.017 0.000 0.948 2 K CA -0.281 56.014 56.287 0.013 0.000 0.796 2 K CB 1.967 34.471 32.500 0.007 0.000 1.216 2 K HN 0.688 nan 8.250 nan 0.000 0.432 3 R N 1.128 121.643 120.500 0.026 0.000 2.748 3 R HA 0.393 4.734 4.340 0.001 0.000 0.220 3 R C 0.432 176.756 176.300 0.041 0.000 1.404 3 R CA -0.602 55.521 56.100 0.038 0.000 1.039 3 R CB 0.140 30.471 30.300 0.051 0.000 1.904 3 R HN 0.715 nan 8.270 nan 0.000 0.529 4 T N -0.619 113.977 114.554 0.071 0.000 2.990 4 T HA 0.221 4.571 4.350 0.001 0.000 0.249 4 T C -0.544 174.209 174.700 0.088 0.000 1.039 4 T CA 0.132 62.274 62.100 0.070 0.000 1.036 4 T CB 0.149 69.067 68.868 0.084 0.000 0.994 4 T HN 0.236 nan 8.240 nan 0.000 0.489 5 F N 1.934 121.889 119.950 0.010 0.000 2.532 5 F HA 0.708 5.235 4.527 0.000 0.000 0.321 5 F C -0.921 174.887 175.800 0.013 0.000 1.089 5 F CA -0.782 57.226 58.000 0.013 0.000 0.926 5 F CB 1.797 40.806 39.000 0.015 0.000 1.168 5 F HN -0.061 nan 8.300 nan 0.000 0.459 6 Q N 4.524 124.005 119.800 -0.531 0.000 2.456 6 Q HA 0.478 4.818 4.340 0.001 0.000 0.284 6 Q C -2.612 173.212 176.000 -0.294 0.000 1.061 6 Q CA -1.982 53.688 55.803 -0.223 0.000 0.799 6 Q CB 1.444 30.078 28.738 -0.172 0.000 1.445 6 Q HN 0.379 nan 8.270 nan 0.000 0.411 7 P HA 0.084 nan 4.420 nan 0.000 0.264 7 P C -1.039 176.221 177.300 -0.067 0.000 1.183 7 P CA 0.147 63.249 63.100 0.003 0.000 0.763 7 P CB 0.566 32.283 31.700 0.029 0.000 0.807 8 S N 1.434 117.122 115.700 -0.020 0.000 2.603 8 S HA 0.405 4.875 4.470 0.001 0.000 0.274 8 S C 0.110 174.722 174.600 0.020 0.000 1.168 8 S CA -0.605 57.581 58.200 -0.023 0.000 0.963 8 S CB 0.846 64.009 63.200 -0.061 0.000 1.078 8 S HN 0.216 nan 8.310 nan 0.000 0.477 9 V N 3.562 123.484 119.914 0.013 0.000 3.477 9 V HA 0.469 4.589 4.120 0.001 0.000 0.297 9 V C 0.589 176.684 176.094 0.002 0.000 1.433 9 V CA 0.229 62.540 62.300 0.020 0.000 1.052 9 V CB -0.211 31.627 31.823 0.025 0.000 0.895 9 V HN 0.705 nan 8.190 nan 0.000 0.438 10 L N 1.440 122.659 121.223 -0.007 0.000 2.653 10 L HA 0.427 4.767 4.340 0.001 0.000 0.231 10 L C 1.602 178.461 176.870 -0.020 0.000 1.153 10 L CA 0.631 55.463 54.840 -0.013 0.000 0.933 10 L CB -0.231 41.819 42.059 -0.016 0.000 1.175 10 L HN 0.609 nan 8.230 nan 0.000 0.473 11 K N -2.383 118.002 120.400 -0.026 0.000 2.504 11 K HA 0.083 4.403 4.320 0.001 0.000 0.189 11 K C 1.644 178.194 176.600 -0.083 0.000 1.803 11 K CA -0.564 55.698 56.287 -0.042 0.000 1.040 11 K CB -0.215 32.266 32.500 -0.031 0.000 1.587 11 K HN -0.163 nan 8.250 nan 0.000 0.584 12 R N 2.521 122.978 120.500 -0.071 0.000 2.122 12 R HA -0.105 4.235 4.340 0.001 0.000 0.236 12 R C 1.318 177.392 176.300 -0.376 0.000 1.129 12 R CA 2.556 58.565 56.100 -0.153 0.000 0.925 12 R CB -0.553 29.757 30.300 0.016 0.000 0.850 12 R HN 0.435 nan 8.270 nan 0.000 0.431 13 N N 0.597 119.205 118.700 -0.152 0.000 2.272 13 N HA -0.181 4.559 4.740 0.001 0.000 0.185 13 N C 0.736 176.189 175.510 -0.094 0.000 1.014 13 N CA 0.985 53.987 53.050 -0.080 0.000 0.870 13 N CB -0.174 38.321 38.487 0.014 0.000 0.975 13 N HN 0.229 nan 8.380 nan 0.000 0.433 14 R N 0.135 120.566 120.500 -0.116 0.000 2.935 14 R HA 0.303 4.643 4.340 0.001 0.000 0.354 14 R C 0.326 176.551 176.300 -0.124 0.000 1.206 14 R CA -0.159 55.893 56.100 -0.080 0.000 1.082 14 R CB 0.646 30.920 30.300 -0.043 0.000 1.431 14 R HN 0.033 nan 8.270 nan 0.000 0.582 15 S N -1.168 114.372 115.700 -0.267 0.000 2.631 15 S HA 0.046 4.516 4.470 0.001 0.000 0.246 15 S C 0.271 174.753 174.600 -0.197 0.000 1.068 15 S CA -0.108 57.952 58.200 -0.234 0.000 0.995 15 S CB 0.448 63.477 63.200 -0.286 0.000 0.944 15 S HN 0.661 nan 8.310 nan 0.000 0.529 16 H N -1.259 117.836 119.070 0.041 0.000 3.676 16 H HA 0.404 4.960 4.556 0.000 0.000 0.268 16 H C 0.618 175.976 175.328 0.051 0.000 1.127 16 H CA -0.490 55.580 56.048 0.036 0.000 1.162 16 H CB -0.888 28.893 29.762 0.031 0.000 1.967 16 H HN 0.179 nan 8.280 nan 0.000 0.850 17 G N 0.270 109.132 108.800 0.104 0.000 2.647 17 G HA2 0.109 4.069 3.960 0.001 0.000 0.271 17 G HA3 0.109 4.069 3.960 0.001 0.000 0.271 17 G C 0.762 175.779 174.900 0.194 0.000 1.300 17 G CA -0.084 45.123 45.100 0.178 0.000 0.997 17 G HN 0.284 nan 8.290 nan 0.000 0.533 18 F N 0.010 119.986 119.950 0.043 0.000 2.069 18 F HA -0.023 4.504 4.527 0.000 0.000 0.298 18 F C 2.008 177.822 175.800 0.024 0.000 1.113 18 F CA 1.277 59.296 58.000 0.033 0.000 1.214 18 F CB 0.169 39.184 39.000 0.025 0.000 0.978 18 F HN 0.215 nan 8.300 nan 0.000 0.474 19 R N 0.342 120.875 120.500 0.055 0.000 3.956 19 R HA 0.484 4.824 4.340 0.001 0.000 0.237 19 R C -0.122 176.161 176.300 -0.028 0.000 1.552 19 R CA 0.539 56.579 56.100 -0.101 0.000 1.529 19 R CB 0.282 30.583 30.300 0.001 0.000 1.376 19 R HN 0.360 nan 8.270 nan 0.000 0.733 20 A N -0.116 122.685 122.820 -0.032 0.000 2.487 20 A HA 0.181 4.501 4.320 0.001 0.000 0.192 20 A C 1.025 178.611 177.584 0.005 0.000 1.709 20 A CA -0.344 51.687 52.037 -0.010 0.000 1.105 20 A CB 0.530 19.527 19.000 -0.005 0.000 1.081 20 A HN 0.264 nan 8.150 nan 0.000 0.445 21 R N -1.320 119.171 120.500 -0.015 0.000 2.676 21 R HA 0.331 4.671 4.340 0.001 0.000 0.241 21 R C 1.461 177.726 176.300 -0.059 0.000 0.964 21 R CA 0.714 56.811 56.100 -0.004 0.000 1.054 21 R CB -0.436 29.890 30.300 0.045 0.000 1.603 21 R HN 0.500 nan 8.270 nan 0.000 0.577 22 M N 0.400 119.912 119.600 -0.147 0.000 2.117 22 M HA -0.056 4.424 4.480 0.001 0.000 0.262 22 M C 2.290 178.505 176.300 -0.142 0.000 1.065 22 M CA 2.087 57.260 55.300 -0.211 0.000 1.114 22 M CB -0.273 32.077 32.600 -0.417 0.000 1.361 22 M HN 0.113 nan 8.290 nan 0.000 0.408 23 A N -0.611 122.136 122.820 -0.121 0.000 1.948 23 A HA -0.136 4.184 4.320 0.001 0.000 0.220 23 A C 1.598 179.149 177.584 -0.056 0.000 1.177 23 A CA 2.019 54.007 52.037 -0.082 0.000 0.636 23 A CB -0.862 18.105 19.000 -0.056 0.000 0.815 23 A HN 0.463 nan 8.150 nan 0.000 0.449 24 T N -1.352 113.175 114.554 -0.044 0.000 2.867 24 T HA 0.417 4.767 4.350 0.001 0.000 0.282 24 T C 0.989 175.669 174.700 -0.033 0.000 1.000 24 T CA -0.104 61.978 62.100 -0.029 0.000 1.042 24 T CB 1.164 70.024 68.868 -0.015 0.000 0.973 24 T HN 0.467 nan 8.240 nan 0.000 0.465 25 K N 2.959 123.343 120.400 -0.026 0.000 2.228 25 K HA 0.074 4.394 4.320 0.001 0.000 0.202 25 K C 0.992 177.582 176.600 -0.017 0.000 1.051 25 K CA 0.619 56.892 56.287 -0.024 0.000 0.960 25 K CB 0.064 32.553 32.500 -0.019 0.000 0.743 25 K HN 0.349 nan 8.250 nan 0.000 0.458 26 N N 0.653 119.346 118.700 -0.012 0.000 2.280 26 N HA 0.030 4.770 4.740 0.001 0.000 0.192 26 N C 1.160 176.668 175.510 -0.003 0.000 1.109 26 N CA 0.716 53.762 53.050 -0.007 0.000 0.855 26 N CB 1.076 39.560 38.487 -0.004 0.000 0.974 26 N HN 0.468 nan 8.380 nan 0.000 0.482 27 G N -0.404 108.393 108.800 -0.006 0.000 3.192 27 G HA2 0.052 4.012 3.960 0.001 0.000 0.239 27 G HA3 0.052 4.012 3.960 0.001 0.000 0.239 27 G C 1.341 176.236 174.900 -0.007 0.000 1.084 27 G CA -0.184 44.917 45.100 0.001 0.000 0.784 27 G HN 0.114 nan 8.290 nan 0.000 0.540 28 R N -0.170 120.320 120.500 -0.017 0.000 2.334 28 R HA 0.199 4.539 4.340 0.001 0.000 0.216 28 R C 2.124 178.417 176.300 -0.012 0.000 0.905 28 R CA -0.009 56.079 56.100 -0.020 0.000 1.064 28 R CB 0.203 30.485 30.300 -0.031 0.000 1.046 28 R HN 0.312 nan 8.270 nan 0.000 0.508 29 Q N -0.033 119.762 119.800 -0.008 0.000 2.079 29 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 29 Q C 1.945 177.942 176.000 -0.004 0.000 0.974 29 Q CA 1.352 57.152 55.803 -0.005 0.000 0.840 29 Q CB 0.180 28.915 28.738 -0.004 0.000 0.898 29 Q HN 0.127 nan 8.270 nan 0.000 0.430 30 V N 1.081 120.994 119.914 -0.002 0.000 2.287 30 V HA -0.262 3.858 4.120 0.001 0.000 0.248 30 V C 1.983 178.078 176.094 0.001 0.000 1.053 30 V CA 1.653 63.952 62.300 -0.001 0.000 1.027 30 V CB -0.483 31.341 31.823 0.003 0.000 0.646 30 V HN 0.373 nan 8.190 nan 0.000 0.447 31 L N -0.254 120.971 121.223 0.004 0.000 2.554 31 L HA 0.162 4.502 4.340 0.001 0.000 0.226 31 L C 2.361 179.235 176.870 0.006 0.000 1.137 31 L CA 0.749 55.595 54.840 0.010 0.000 0.863 31 L CB -0.570 41.495 42.059 0.010 0.000 0.985 31 L HN 0.303 nan 8.230 nan 0.000 0.451 32 A N 0.180 123.000 122.820 0.001 0.000 2.030 32 A HA 0.021 4.341 4.320 0.001 0.000 0.215 32 A C 2.270 179.854 177.584 0.000 0.000 1.164 32 A CA 0.454 52.491 52.037 0.000 0.000 0.697 32 A CB -0.075 18.923 19.000 -0.003 0.000 0.827 32 A HN 0.277 nan 8.150 nan 0.000 0.457 33 R N -0.914 119.585 120.500 -0.001 0.000 2.300 33 R HA 0.195 4.535 4.340 0.001 0.000 0.199 33 R C 1.061 177.360 176.300 -0.002 0.000 0.920 33 R CA 0.222 56.321 56.100 -0.002 0.000 1.046 33 R CB 0.167 30.464 30.300 -0.005 0.000 0.984 33 R HN 0.331 nan 8.270 nan 0.000 0.493 34 R N -0.215 120.286 120.500 0.002 0.000 2.472 34 R HA 0.216 4.556 4.340 0.001 0.000 0.279 34 R C 0.232 176.537 176.300 0.008 0.000 0.953 34 R CA -0.025 56.077 56.100 0.004 0.000 1.088 34 R CB 0.763 31.066 30.300 0.004 0.000 1.197 34 R HN -0.116 nan 8.270 nan 0.000 0.536 35 R N 0.464 120.968 120.500 0.007 0.000 3.220 35 R HA 0.364 4.705 4.340 0.001 0.000 0.324 35 R C -0.171 176.131 176.300 0.004 0.000 1.283 35 R CA -0.003 56.102 56.100 0.008 0.000 1.387 35 R CB 1.468 31.773 30.300 0.009 0.000 1.413 35 R HN 0.117 nan 8.270 nan 0.000 0.610 36 A N -0.151 122.671 122.820 0.002 0.000 2.408 36 A HA 0.100 4.420 4.320 0.001 0.000 0.195 36 A C 0.657 178.241 177.584 -0.001 0.000 2.215 36 A CA -0.281 51.756 52.037 0.000 0.000 1.224 36 A CB 0.354 19.353 19.000 -0.001 0.000 0.924 36 A HN 0.333 nan 8.150 nan 0.000 0.450 37 K N -1.431 118.968 120.400 -0.001 0.000 2.603 37 K HA 0.358 4.678 4.320 0.001 0.000 0.205 37 K C 1.063 177.662 176.600 -0.002 0.000 1.500 37 K CA 0.503 56.788 56.287 -0.003 0.000 1.059 37 K CB 1.067 33.564 32.500 -0.005 0.000 1.416 37 K HN 1.159 nan 8.250 nan 0.000 0.562 38 G N 3.093 111.893 108.800 0.000 0.000 2.249 38 G HA2 -0.319 3.641 3.960 0.001 0.000 0.273 38 G HA3 -0.319 3.641 3.960 0.001 0.000 0.273 38 G C -0.297 174.602 174.900 -0.001 0.000 1.036 38 G CA 0.386 45.487 45.100 0.001 0.000 0.824 38 G HN 0.159 nan 8.290 nan 0.000 0.504 39 R N -0.539 119.960 120.500 -0.003 0.000 2.643 39 R HA 0.434 4.775 4.340 0.001 0.000 0.270 39 R C 1.901 178.198 176.300 -0.005 0.000 1.061 39 R CA 0.340 56.437 56.100 -0.006 0.000 1.107 39 R CB 0.443 30.736 30.300 -0.011 0.000 0.999 39 R HN 0.412 nan 8.270 nan 0.000 0.460 40 A N 4.484 127.300 122.820 -0.007 0.000 1.898 40 A HA -0.125 4.195 4.320 0.001 0.000 0.216 40 A C 0.485 178.064 177.584 -0.009 0.000 1.181 40 A CA 0.931 52.964 52.037 -0.007 0.000 0.620 40 A CB -0.283 18.712 19.000 -0.009 0.000 0.819 40 A HN 0.751 nan 8.150 nan 0.000 0.442 41 R N -0.414 120.076 120.500 -0.017 0.000 2.489 41 R HA 0.486 4.826 4.340 0.001 0.000 0.287 41 R C -0.283 176.005 176.300 -0.020 0.000 1.053 41 R CA 0.063 56.147 56.100 -0.027 0.000 1.036 41 R CB 0.466 30.740 30.300 -0.043 0.000 0.966 41 R HN 0.380 nan 8.270 nan 0.000 0.432 42 L N 1.387 122.601 121.223 -0.016 0.000 3.485 42 L HA 0.085 4.425 4.340 0.001 0.000 0.175 42 L C 1.375 178.246 176.870 0.002 0.000 1.195 42 L CA 0.201 55.043 54.840 0.004 0.000 0.874 42 L CB 0.178 42.254 42.059 0.028 0.000 1.680 42 L HN 0.856 nan 8.230 nan 0.000 0.599 43 T N -2.389 112.182 114.554 0.028 0.000 3.134 43 T HA 0.286 4.637 4.350 0.001 0.000 0.260 43 T C 0.367 175.058 174.700 -0.015 0.000 1.027 43 T CA 0.036 62.158 62.100 0.037 0.000 0.913 43 T CB 0.313 69.271 68.868 0.151 0.000 1.046 43 T HN 0.086 nan 8.240 nan 0.000 0.553 44 V N 0.282 120.177 119.914 -0.032 0.000 6.356 44 V HA -0.172 3.948 4.120 0.001 0.000 0.325 44 V C 0.183 176.283 176.094 0.010 0.000 0.504 44 V CA 0.650 62.928 62.300 -0.037 0.000 0.668 44 V CB -3.020 28.746 31.823 -0.095 0.000 0.306 44 V HN 0.751 nan 8.190 nan 0.000 0.878 45 S N -0.692 115.021 115.700 0.022 0.000 2.752 45 S HA 0.582 5.052 4.470 0.001 0.000 0.284 45 S C -0.104 174.504 174.600 0.013 0.000 1.189 45 S CA -1.160 57.058 58.200 0.030 0.000 0.835 45 S CB 1.877 65.110 63.200 0.054 0.000 1.192 45 S HN 0.506 nan 8.310 nan 0.000 0.506 46 K N 0.000 120.401 120.400 0.001 0.000 2.780 46 K HA 0.000 4.320 4.320 0.001 0.000 0.191 46 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 46 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543