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 2j2u_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.299 176.300 -0.002 0.000 0.893 -2 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 -2 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 -1 K N 1.624 122.023 120.400 -0.002 0.000 2.509 -1 K HA 0.966 5.286 4.320 0.000 0.000 0.266 -1 K C 0.947 177.547 176.600 -0.000 0.000 0.987 -1 K CA 0.024 56.311 56.287 -0.000 0.000 0.868 -1 K CB 0.856 33.356 32.500 0.001 0.000 1.421 -1 K HN 1.774 nan 8.250 nan 0.000 0.444 0 L N -1.078 120.146 121.223 0.001 0.000 5.704 0 L HA -0.439 3.901 4.340 0.000 0.000 0.053 0 L C 2.068 178.938 176.870 -0.001 0.000 2.571 0 L CA 1.647 56.489 54.840 0.003 0.000 1.641 0 L CB -1.833 40.231 42.059 0.007 0.000 2.792 0 L HN 0.904 nan 8.230 nan 0.000 0.961 1 c N -0.167 118.431 118.600 -0.003 0.000 2.422 1 c HA -0.069 4.501 4.570 0.000 0.000 0.286 1 c C 2.662 176.743 174.090 -0.015 0.000 1.412 1 c CA 1.123 57.444 56.329 -0.013 0.000 1.786 1 c CB -1.010 41.484 42.510 -0.027 0.000 1.835 1 c HN 0.595 nan 8.230 nan 0.000 0.533 2 S N -0.028 115.666 115.700 -0.011 0.000 2.496 2 S HA 0.069 4.539 4.470 0.000 0.000 0.224 2 S C 0.435 175.030 174.600 -0.008 0.000 0.996 2 S CA 0.225 58.419 58.200 -0.010 0.000 0.927 2 S CB -0.124 63.071 63.200 -0.007 0.000 0.774 2 S HN 0.515 nan 8.310 nan 0.000 0.524 3 L N 2.880 124.099 121.223 -0.007 0.000 2.270 3 L HA 0.379 4.719 4.340 0.000 0.000 0.286 3 L C -0.297 176.568 176.870 -0.008 0.000 1.059 3 L CA 0.004 54.841 54.840 -0.006 0.000 0.839 3 L CB -0.081 41.975 42.059 -0.004 0.000 1.221 3 L HN -0.023 nan 8.230 nan 0.000 0.431 4 D N 3.635 124.029 120.400 -0.009 0.000 2.686 4 D HA -0.306 4.334 4.640 0.000 0.000 0.235 4 D C 0.714 177.005 176.300 -0.014 0.000 1.160 4 D CA 1.405 55.399 54.000 -0.011 0.000 0.645 4 D CB -0.973 39.821 40.800 -0.010 0.000 1.039 4 D HN 0.936 nan 8.370 nan 0.000 0.423 5 N N -0.883 117.808 118.700 -0.015 0.000 2.714 5 N HA -0.221 4.519 4.740 0.000 0.000 0.250 5 N C 0.960 176.461 175.510 -0.015 0.000 1.117 5 N CA 2.355 55.394 53.050 -0.018 0.000 0.719 5 N CB -1.269 37.205 38.487 -0.022 0.000 1.081 5 N HN 1.176 nan 8.380 nan 0.000 0.557 6 G N -0.229 108.565 108.800 -0.010 0.000 2.168 6 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 6 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 6 G C 0.435 175.331 174.900 -0.006 0.000 0.997 6 G CA 1.023 46.120 45.100 -0.005 0.000 0.708 6 G HN 1.008 nan 8.290 nan 0.000 0.520 7 D N -2.791 117.602 120.400 -0.011 0.000 3.077 7 D HA -0.199 4.441 4.640 0.000 0.000 0.212 7 D C 0.787 177.075 176.300 -0.020 0.000 1.125 7 D CA 1.299 55.290 54.000 -0.014 0.000 0.970 7 D CB -1.690 39.105 40.800 -0.009 0.000 1.110 7 D HN 0.850 nan 8.370 nan 0.000 0.419 8 c N 0.194 118.779 118.600 -0.024 0.000 2.536 8 c HA 0.264 4.834 4.570 0.000 0.000 0.396 8 c C 1.899 175.951 174.090 -0.063 0.000 1.279 8 c CA -0.796 55.511 56.329 -0.036 0.000 2.148 8 c CB 1.065 43.560 42.510 -0.025 0.000 2.584 8 c HN 0.226 nan 8.230 nan 0.000 0.579 9 D N -0.041 120.305 120.400 -0.091 0.000 2.117 9 D HA -0.054 4.586 4.640 0.000 0.000 0.198 9 D C 1.583 177.772 176.300 -0.186 0.000 0.982 9 D CA 1.602 55.525 54.000 -0.129 0.000 0.828 9 D CB 0.314 41.021 40.800 -0.155 0.000 0.967 9 D HN 0.722 nan 8.370 nan 0.000 0.464 10 Q N -1.475 118.178 119.800 -0.244 0.000 3.016 10 Q HA 0.241 4.581 4.340 0.000 0.000 0.209 10 Q C -0.409 175.487 176.000 -0.174 0.000 1.139 10 Q CA -0.703 54.882 55.803 -0.362 0.000 0.342 10 Q CB 0.201 28.471 28.738 -0.781 0.000 5.522 10 Q HN -0.030 nan 8.270 nan 0.000 0.305 11 F N 1.160 121.069 119.950 -0.068 0.000 2.484 11 F HA 0.235 4.763 4.527 0.000 0.000 0.360 11 F C 0.174 175.933 175.800 -0.069 0.000 1.101 11 F CA -1.209 56.752 58.000 -0.065 0.000 1.251 11 F CB 0.391 39.400 39.000 0.014 0.000 1.132 11 F HN 0.223 nan 8.300 nan 0.000 0.570 12 c N 5.370 123.988 118.600 0.030 0.000 2.369 12 c HA 0.591 5.161 4.570 0.000 0.000 0.322 12 c C -0.629 173.327 174.090 -0.224 0.000 1.258 12 c CA -0.341 55.969 56.329 -0.031 0.000 1.487 12 c CB -0.024 42.464 42.510 -0.037 0.000 2.165 12 c HN 0.805 nan 8.230 nan 0.000 0.483 13 H N 2.556 121.654 119.070 0.048 0.000 2.747 13 H HA 0.414 4.970 4.556 -0.000 0.000 0.371 13 H C -0.908 174.431 175.328 0.018 0.000 1.161 13 H CA -0.400 55.663 56.048 0.025 0.000 1.167 13 H CB 2.008 31.782 29.762 0.020 0.000 1.732 13 H HN 0.655 nan 8.280 nan 0.000 0.544 14 E N 1.773 122.053 120.200 0.133 0.000 2.113 14 E HA 0.250 4.600 4.350 0.000 0.000 0.273 14 E C -0.695 175.948 176.600 0.071 0.000 0.924 14 E CA -0.411 56.035 56.400 0.077 0.000 0.764 14 E CB 1.680 31.407 29.700 0.044 0.000 1.104 14 E HN 0.424 nan 8.360 nan 0.000 0.406 15 E N 2.828 123.061 120.200 0.054 0.000 2.185 15 E HA 0.132 4.482 4.350 0.000 0.000 0.261 15 E C -0.782 175.832 176.600 0.023 0.000 0.879 15 E CA -0.515 55.904 56.400 0.033 0.000 0.756 15 E CB 1.353 31.069 29.700 0.026 0.000 1.152 15 E HN 0.412 nan 8.360 nan 0.000 0.416 16 Q N 2.501 122.311 119.800 0.017 0.000 2.468 16 Q HA -0.315 4.025 4.340 0.000 0.000 0.289 16 Q C -0.202 175.806 176.000 0.014 0.000 1.299 16 Q CA 0.620 56.431 55.803 0.013 0.000 0.838 16 Q CB -1.493 27.252 28.738 0.010 0.000 1.195 16 Q HN 0.805 nan 8.270 nan 0.000 0.456 17 N N -1.169 117.540 118.700 0.016 0.000 2.747 17 N HA -0.195 4.545 4.740 0.000 0.000 0.249 17 N C -1.152 174.367 175.510 0.015 0.000 1.107 17 N CA 1.039 54.098 53.050 0.014 0.000 0.707 17 N CB -0.489 38.005 38.487 0.010 0.000 1.054 17 N HN 0.431 nan 8.380 nan 0.000 0.555 18 S N -0.616 115.096 115.700 0.020 0.000 2.549 18 S HA 0.540 5.010 4.470 0.000 0.000 0.280 18 S C -0.229 174.389 174.600 0.029 0.000 1.109 18 S CA -0.551 57.661 58.200 0.021 0.000 0.905 18 S CB 2.149 65.360 63.200 0.019 0.000 1.081 18 S HN 0.067 nan 8.310 nan 0.000 0.477 19 V N 3.716 123.647 119.914 0.027 0.000 2.555 19 V HA 0.384 4.505 4.120 0.000 0.000 0.286 19 V C -0.324 175.797 176.094 0.045 0.000 1.044 19 V CA -0.108 62.213 62.300 0.035 0.000 1.026 19 V CB 1.195 33.031 31.823 0.023 0.000 0.981 19 V HN 0.662 nan 8.190 nan 0.000 0.480 20 V N 4.784 124.741 119.914 0.071 0.000 2.443 20 V HA 0.339 4.459 4.120 0.000 0.000 0.293 20 V C -0.085 176.075 176.094 0.108 0.000 1.021 20 V CA -0.559 61.789 62.300 0.081 0.000 0.848 20 V CB 1.600 33.474 31.823 0.085 0.000 0.998 20 V HN 0.995 nan 8.190 nan 0.000 0.424 21 c N 3.952 122.599 118.600 0.079 0.000 2.398 21 c HA 0.892 5.462 4.570 0.000 0.000 0.364 21 c C 0.785 174.939 174.090 0.106 0.000 1.219 21 c CA -0.301 56.076 56.329 0.079 0.000 2.312 21 c CB 0.904 43.429 42.510 0.025 0.000 2.428 21 c HN 1.036 nan 8.230 nan 0.000 0.564 22 S N 0.285 116.067 115.700 0.137 0.000 2.656 22 S HA 0.836 5.306 4.470 0.000 0.000 0.273 22 S C -1.170 173.429 174.600 -0.001 0.000 1.168 22 S CA -0.653 57.640 58.200 0.154 0.000 0.817 22 S CB 0.836 64.211 63.200 0.290 0.000 1.146 22 S HN 0.822 nan 8.310 nan 0.000 0.475 23 c N 0.630 119.216 118.600 -0.024 0.000 3.080 23 c HA 0.962 5.532 4.570 0.000 0.000 0.307 23 c C 0.906 174.909 174.090 -0.145 0.000 1.311 23 c CA -0.490 55.633 56.329 -0.345 0.000 1.533 23 c CB 1.111 43.523 42.510 -0.164 0.000 1.970 23 c HN 1.249 nan 8.230 nan 0.000 0.467 24 A N 1.057 123.692 122.820 -0.308 0.000 2.346 24 A HA 0.512 4.832 4.320 0.000 0.000 0.252 24 A C 0.408 178.145 177.584 0.255 0.000 1.089 24 A CA -0.055 52.065 52.037 0.139 0.000 0.797 24 A CB 0.160 19.213 19.000 0.089 0.000 1.047 24 A HN 0.903 nan 8.150 nan 0.000 0.494 25 R N -0.344 120.298 120.500 0.238 0.000 2.570 25 R HA 0.325 4.665 4.340 0.000 0.000 0.277 25 R C 1.170 177.568 176.300 0.163 0.000 1.039 25 R CA 1.440 57.644 56.100 0.173 0.000 1.065 25 R CB -0.089 30.287 30.300 0.127 0.000 0.964 25 R HN 1.699 nan 8.270 nan 0.000 0.428 26 G N 2.247 111.097 108.800 0.084 0.000 2.175 26 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 26 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 26 G C -0.790 173.990 174.900 -0.200 0.000 0.982 26 G CA 0.090 45.162 45.100 -0.046 0.000 0.641 26 G HN 0.578 nan 8.290 nan 0.000 0.527 27 Y N 0.817 121.113 120.300 -0.008 0.000 2.485 27 Y HA 0.640 5.190 4.550 -0.000 0.000 0.345 27 Y C 0.752 176.642 175.900 -0.017 0.000 0.998 27 Y CA -0.123 57.962 58.100 -0.026 0.000 1.059 27 Y CB 2.153 40.579 38.460 -0.058 0.000 1.234 27 Y HN 0.281 nan 8.280 nan 0.000 0.461 28 T N 0.337 114.973 114.554 0.136 0.000 2.859 28 T HA 0.515 4.865 4.350 0.000 0.000 0.281 28 T C -0.832 173.911 174.700 0.073 0.000 1.005 28 T CA -0.868 61.282 62.100 0.082 0.000 1.025 28 T CB 1.409 70.303 68.868 0.043 0.000 0.977 28 T HN 0.456 nan 8.240 nan 0.000 0.458 29 L N 3.125 124.377 121.223 0.049 0.000 2.410 29 L HA 0.561 4.901 4.340 0.000 0.000 0.273 29 L C 0.705 177.590 176.870 0.024 0.000 1.144 29 L CA 0.148 55.005 54.840 0.029 0.000 0.863 29 L CB -0.431 41.644 42.059 0.027 0.000 1.140 29 L HN 1.029 nan 8.230 nan 0.000 0.463 30 A N 3.755 126.585 122.820 0.017 0.000 2.366 30 A HA 0.162 4.483 4.320 0.000 0.000 0.250 30 A C 1.021 178.612 177.584 0.011 0.000 1.099 30 A CA 0.016 52.061 52.037 0.014 0.000 0.794 30 A CB 0.018 19.023 19.000 0.009 0.000 1.056 30 A HN 0.859 nan 8.150 nan 0.000 0.499 31 D N 0.451 120.856 120.400 0.009 0.000 2.149 31 D HA -0.181 4.459 4.640 0.000 0.000 0.198 31 D C 1.458 177.762 176.300 0.006 0.000 0.990 31 D CA 1.937 55.941 54.000 0.007 0.000 0.839 31 D CB -0.306 40.498 40.800 0.006 0.000 0.948 31 D HN 0.746 nan 8.370 nan 0.000 0.460 32 N N 0.241 118.944 118.700 0.004 0.000 2.609 32 N HA -0.055 4.685 4.740 0.000 0.000 0.190 32 N C 1.410 176.922 175.510 0.004 0.000 1.157 32 N CA 1.225 54.277 53.050 0.003 0.000 0.918 32 N CB -0.545 37.943 38.487 0.000 0.000 0.978 32 N HN 0.191 nan 8.380 nan 0.000 0.448 33 G N -0.411 108.393 108.800 0.007 0.000 2.166 33 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 33 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 33 G C 0.774 175.678 174.900 0.006 0.000 0.986 33 G CA 0.968 46.074 45.100 0.010 0.000 0.683 33 G HN 0.565 nan 8.290 nan 0.000 0.527 34 K N -0.765 119.634 120.400 -0.003 0.000 2.485 34 K HA 0.554 4.874 4.320 0.000 0.000 0.200 34 K C 1.370 177.951 176.600 -0.030 0.000 1.352 34 K CA 0.426 56.706 56.287 -0.013 0.000 0.953 34 K CB 0.589 33.082 32.500 -0.012 0.000 1.387 34 K HN 0.520 nan 8.250 nan 0.000 0.512 35 A N 1.143 123.949 122.820 -0.024 0.000 2.304 35 A HA 0.411 4.731 4.320 0.000 0.000 0.271 35 A C -0.353 177.213 177.584 -0.030 0.000 1.091 35 A CA -0.308 51.711 52.037 -0.031 0.000 0.812 35 A CB 0.393 19.385 19.000 -0.013 0.000 1.056 35 A HN 0.369 nan 8.150 nan 0.000 0.489 36 c N 2.433 121.006 118.600 -0.044 0.000 2.319 36 c HA 0.554 5.125 4.570 0.000 0.000 0.323 36 c C -0.341 173.840 174.090 0.151 0.000 1.277 36 c CA -0.618 55.706 56.329 -0.007 0.000 1.517 36 c CB -0.195 42.171 42.510 -0.239 0.000 2.206 36 c HN 0.575 nan 8.230 nan 0.000 0.486 37 I N 4.890 125.570 120.570 0.183 0.000 2.354 37 I HA 0.356 4.526 4.170 0.000 0.000 0.292 37 I C -2.255 173.917 176.117 0.091 0.000 0.989 37 I CA -3.102 58.279 61.300 0.135 0.000 1.188 37 I CB 0.985 39.015 38.000 0.049 0.000 1.342 37 I HN 0.253 nan 8.210 nan 0.000 0.457 38 P HA 0.080 nan 4.420 nan 0.000 0.266 38 P C 1.011 178.189 177.300 -0.202 0.000 1.195 38 P CA 0.140 63.031 63.100 -0.349 0.000 0.768 38 P CB 0.495 32.017 31.700 -0.297 0.000 0.838 39 T N -0.289 114.133 114.554 -0.220 0.000 3.081 39 T HA 0.330 4.680 4.350 0.000 0.000 0.255 39 T C 0.810 175.446 174.700 -0.108 0.000 1.113 39 T CA 0.455 62.484 62.100 -0.118 0.000 1.082 39 T CB -0.247 68.570 68.868 -0.084 0.000 0.939 39 T HN 0.496 nan 8.240 nan 0.000 0.506 40 G N 1.430 110.143 108.800 -0.144 0.000 2.663 40 G HA2 0.632 4.592 3.960 0.000 0.000 0.299 40 G HA3 0.632 4.592 3.960 0.000 0.000 0.299 40 G C -3.163 171.644 174.900 -0.156 0.000 1.372 40 G CA -1.293 43.739 45.100 -0.112 0.000 0.781 40 G HN 0.103 nan 8.290 nan 0.000 0.491 41 P HA 0.314 nan 4.420 nan 0.000 0.276 41 P C -1.034 176.129 177.300 -0.228 0.000 1.252 41 P CA -0.061 62.834 63.100 -0.341 0.000 0.802 41 P CB 0.366 31.827 31.700 -0.399 0.000 1.035 42 Y N -2.729 117.538 120.300 -0.054 0.000 3.125 42 Y HA -0.154 4.396 4.550 0.000 0.000 0.200 42 Y C -1.458 174.400 175.900 -0.070 0.000 1.373 42 Y CA -0.338 57.735 58.100 -0.045 0.000 1.180 42 Y CB -3.088 35.355 38.460 -0.029 0.000 1.381 42 Y HN 0.392 nan 8.280 nan 0.000 0.501 43 P HA 0.260 nan 4.420 nan 0.000 0.272 43 P C 0.517 177.822 177.300 0.008 0.000 1.230 43 P CA -0.074 62.926 63.100 -0.167 0.000 0.788 43 P CB 0.768 32.183 31.700 -0.474 0.000 0.949 44 C N -0.687 118.655 119.300 0.069 0.000 2.679 44 C HA 0.555 5.015 4.460 0.000 0.000 0.417 44 C C 1.592 176.703 174.990 0.203 0.000 1.302 44 C CA 0.536 59.645 59.018 0.151 0.000 1.973 44 C CB -0.986 26.854 27.740 0.168 0.000 2.715 44 C HN 1.014 nan 8.230 nan 0.000 0.628 45 G N 2.012 110.893 108.800 0.136 0.000 2.162 45 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 45 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 45 G C -0.155 174.805 174.900 0.100 0.000 0.976 45 G CA 0.420 45.585 45.100 0.109 0.000 0.655 45 G HN 0.857 nan 8.290 nan 0.000 0.533 46 K N 0.962 121.429 120.400 0.111 0.000 2.235 46 K HA 0.402 4.722 4.320 0.000 0.000 0.266 46 K C 0.736 177.384 176.600 0.079 0.000 0.980 46 K CA -0.502 55.838 56.287 0.089 0.000 0.849 46 K CB 1.304 33.855 32.500 0.085 0.000 1.098 46 K HN 0.530 nan 8.250 nan 0.000 0.445 47 Q N 0.642 120.478 119.800 0.060 0.000 2.386 47 Q HA 0.006 4.346 4.340 0.000 0.000 0.282 47 Q C 0.235 176.277 176.000 0.070 0.000 1.050 47 Q CA 0.545 56.383 55.803 0.058 0.000 0.918 47 Q CB 0.265 29.027 28.738 0.041 0.000 1.266 47 Q HN 0.540 nan 8.270 nan 0.000 0.423 48 T N 0.658 115.264 114.554 0.088 0.000 3.598 48 T HA 0.467 4.817 4.350 0.000 0.000 0.343 48 T C 0.020 174.766 174.700 0.076 0.000 1.697 48 T CA -0.451 61.721 62.100 0.120 0.000 1.247 48 T CB -0.442 68.545 68.868 0.197 0.000 1.210 48 T HN 0.293 nan 8.240 nan 0.000 0.820 49 L N 0.000 121.252 121.223 0.048 0.000 2.949 49 L HA 0.000 4.340 4.340 0.000 0.000 0.249 49 L CA 0.000 54.859 54.840 0.033 0.000 0.813 49 L CB 0.000 42.073 42.059 0.023 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502