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 2g81_1_I DATA FIRST_RESID 17 DATA SEQUENCE PccDRcEcTK SIPPQcRcSD VRLNScHSAc KScAcTFSIP AQcFcGDIND DATA SEQUENCE FcYKPc 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.200 177.300 -0.167 0.000 1.155 17 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 17 P CB 0.000 31.408 31.700 -0.487 0.000 0.726 18 c N -1.248 117.247 118.600 -0.174 0.000 2.994 18 c HA 0.935 5.507 4.570 0.003 0.000 0.304 18 c C -0.487 173.573 174.090 -0.049 0.000 1.273 18 c CA -0.873 55.428 56.329 -0.047 0.000 1.537 18 c CB 1.389 43.903 42.510 0.007 0.000 2.001 18 c HN 1.024 nan 8.230 nan 0.000 0.471 19 c N 2.282 120.912 118.600 0.050 0.000 2.551 19 c HA 0.589 5.160 4.570 0.003 0.000 0.332 19 c C 0.661 174.796 174.090 0.075 0.000 1.139 19 c CA -0.139 56.241 56.329 0.085 0.000 1.328 19 c CB 0.914 43.511 42.510 0.144 0.000 1.903 19 c HN 1.015 nan 8.230 nan 0.000 0.459 20 D N 1.870 122.307 120.400 0.063 0.000 2.213 20 D HA 0.072 4.714 4.640 0.003 0.000 0.205 20 D C 0.511 176.836 176.300 0.042 0.000 0.961 20 D CA 1.001 55.029 54.000 0.046 0.000 0.853 20 D CB 0.279 41.100 40.800 0.035 0.000 0.967 20 D HN 0.586 nan 8.370 nan 0.000 0.496 21 R N 0.181 120.710 120.500 0.048 0.000 2.352 21 R HA 0.394 4.736 4.340 0.003 0.000 0.304 21 R C -1.123 175.204 176.300 0.046 0.000 1.104 21 R CA -0.330 55.791 56.100 0.035 0.000 0.991 21 R CB 1.610 31.923 30.300 0.022 0.000 1.140 21 R HN -0.035 nan 8.270 nan 0.000 0.540 22 c N 3.052 121.676 118.600 0.041 0.000 2.379 22 c HA 0.514 5.086 4.570 0.003 0.000 0.323 22 c C -0.652 173.448 174.090 0.018 0.000 1.262 22 c CA -0.353 56.000 56.329 0.039 0.000 1.581 22 c CB 0.715 43.252 42.510 0.044 0.000 2.221 22 c HN 0.762 nan 8.230 nan 0.000 0.497 23 E N 2.917 123.123 120.200 0.011 0.000 2.288 23 E HA 0.673 5.025 4.350 0.003 0.000 0.268 23 E C -1.100 175.495 176.600 -0.008 0.000 0.885 23 E CA -0.233 56.167 56.400 0.000 0.000 0.767 23 E CB 1.597 31.296 29.700 -0.002 0.000 1.220 23 E HN 0.733 nan 8.360 nan 0.000 0.427 24 c N 1.124 119.717 118.600 -0.011 0.000 2.712 24 c HA 0.649 5.221 4.570 0.003 0.000 0.308 24 c C 0.225 174.308 174.090 -0.012 0.000 1.201 24 c CA -0.957 55.361 56.329 -0.018 0.000 1.554 24 c CB 1.399 43.897 42.510 -0.020 0.000 2.117 24 c HN 0.929 nan 8.230 nan 0.000 0.480 25 T N -0.429 114.118 114.554 -0.013 0.000 2.856 25 T HA 0.182 4.534 4.350 0.003 0.000 0.306 25 T C 0.130 174.826 174.700 -0.007 0.000 1.062 25 T CA -0.070 62.025 62.100 -0.008 0.000 1.083 25 T CB 0.342 69.205 68.868 -0.008 0.000 0.984 25 T HN 0.719 nan 8.240 nan 0.000 0.542 26 K N 1.334 121.731 120.400 -0.004 0.000 2.811 26 K HA 0.222 4.544 4.320 0.003 0.000 0.217 26 K C 0.501 177.100 176.600 -0.002 0.000 1.115 26 K CA -0.451 55.834 56.287 -0.003 0.000 1.179 26 K CB 0.122 32.621 32.500 -0.002 0.000 0.994 26 K HN 0.750 nan 8.250 nan 0.000 0.464 27 S N -0.353 115.345 115.700 -0.003 0.000 2.758 27 S HA 0.534 5.005 4.470 0.003 0.000 0.292 27 S C 0.040 174.640 174.600 -0.000 0.000 1.131 27 S CA -0.941 57.258 58.200 -0.001 0.000 0.997 27 S CB 1.379 64.578 63.200 -0.002 0.000 1.111 27 S HN -0.014 nan 8.310 nan 0.000 0.552 28 I N 2.451 123.022 120.570 0.001 0.000 2.389 28 I HA 0.407 4.578 4.170 0.003 0.000 0.288 28 I C -2.015 174.104 176.117 0.003 0.000 0.999 28 I CA -2.021 59.281 61.300 0.003 0.000 1.129 28 I CB 0.727 38.729 38.000 0.004 0.000 1.288 28 I HN 0.650 nan 8.210 nan 0.000 0.444 29 P HA 0.328 nan 4.420 nan 0.000 0.272 29 P C -2.739 174.561 177.300 -0.000 0.000 1.230 29 P CA -1.137 61.967 63.100 0.006 0.000 0.788 29 P CB -0.211 31.494 31.700 0.010 0.000 0.949 30 P HA 0.089 nan 4.420 nan 0.000 0.268 30 P C -0.713 176.572 177.300 -0.026 0.000 1.205 30 P CA 0.208 63.301 63.100 -0.011 0.000 0.771 30 P CB 0.649 32.343 31.700 -0.009 0.000 0.858 31 Q N 1.312 121.095 119.800 -0.029 0.000 2.348 31 Q HA 0.446 4.788 4.340 0.003 0.000 0.265 31 Q C -0.895 175.073 176.000 -0.052 0.000 0.998 31 Q CA -0.430 55.348 55.803 -0.042 0.000 0.831 31 Q CB 1.206 29.929 28.738 -0.025 0.000 1.251 31 Q HN 0.468 nan 8.270 nan 0.000 0.456 32 c N 1.976 120.520 118.600 -0.094 0.000 2.561 32 c HA 0.734 5.305 4.570 0.003 0.000 0.319 32 c C -0.065 173.975 174.090 -0.083 0.000 1.198 32 c CA -0.737 55.536 56.329 -0.094 0.000 1.665 32 c CB 1.630 44.051 42.510 -0.148 0.000 2.258 32 c HN 0.870 nan 8.230 nan 0.000 0.493 33 R N 0.619 121.104 120.500 -0.025 0.000 2.771 33 R HA 0.640 4.982 4.340 0.003 0.000 0.274 33 R C -1.338 175.005 176.300 0.071 0.000 0.987 33 R CA -0.283 55.837 56.100 0.032 0.000 0.908 33 R CB 1.354 31.687 30.300 0.056 0.000 1.213 33 R HN 0.876 nan 8.270 nan 0.000 0.468 34 c N 2.510 121.196 118.600 0.144 0.000 2.325 34 c HA 0.371 4.942 4.570 0.003 0.000 0.347 34 c C 0.740 174.926 174.090 0.159 0.000 1.263 34 c CA -0.267 56.164 56.329 0.170 0.000 1.806 34 c CB 0.233 42.907 42.510 0.275 0.000 2.405 34 c HN 0.899 nan 8.230 nan 0.000 0.537 35 S N 3.206 118.961 115.700 0.092 0.000 2.577 35 S HA 0.074 4.546 4.470 0.003 0.000 0.219 35 S C 0.016 174.635 174.600 0.031 0.000 0.962 35 S CA -0.197 58.023 58.200 0.034 0.000 0.921 35 S CB -0.395 62.782 63.200 -0.037 0.000 0.789 35 S HN 0.833 nan 8.310 nan 0.000 0.497 36 D N 2.226 122.678 120.400 0.087 0.000 2.493 36 D HA 0.111 4.753 4.640 0.003 0.000 0.240 36 D C -0.235 176.123 176.300 0.097 0.000 1.142 36 D CA 0.452 54.497 54.000 0.076 0.000 0.872 36 D CB 0.737 41.594 40.800 0.095 0.000 1.173 36 D HN -0.027 nan 8.370 nan 0.000 0.467 37 V N 4.447 124.395 119.914 0.056 0.000 2.398 37 V HA 0.440 4.562 4.120 0.003 0.000 0.286 37 V C 0.511 176.636 176.094 0.052 0.000 1.026 37 V CA -0.570 61.775 62.300 0.076 0.000 0.868 37 V CB 1.351 33.191 31.823 0.028 0.000 0.982 37 V HN 0.368 nan 8.190 nan 0.000 0.443 38 R N 3.716 124.247 120.500 0.052 0.000 2.795 38 R HA 0.627 4.969 4.340 0.003 0.000 0.275 38 R C -1.303 175.004 176.300 0.011 0.000 0.981 38 R CA -1.031 55.084 56.100 0.025 0.000 0.917 38 R CB 2.358 32.669 30.300 0.018 0.000 1.202 38 R HN 0.526 nan 8.270 nan 0.000 0.469 39 L N 3.231 124.456 121.223 0.003 0.000 2.360 39 L HA 0.069 4.411 4.340 0.003 0.000 0.276 39 L C 0.393 177.252 176.870 -0.019 0.000 1.121 39 L CA 0.054 54.890 54.840 -0.006 0.000 0.845 39 L CB 0.261 42.318 42.059 -0.004 0.000 1.143 39 L HN 0.783 nan 8.230 nan 0.000 0.452 40 N N 0.079 118.760 118.700 -0.032 0.000 2.961 40 N HA -0.204 4.537 4.740 0.003 0.000 0.223 40 N C -0.012 175.463 175.510 -0.058 0.000 0.866 40 N CA 1.547 54.569 53.050 -0.046 0.000 1.030 40 N CB -0.794 37.673 38.487 -0.034 0.000 1.037 40 N HN 0.816 nan 8.380 nan 0.000 0.608 41 S N -1.920 113.747 115.700 -0.054 0.000 2.570 41 S HA 0.775 5.247 4.470 0.003 0.000 0.270 41 S C -0.210 174.345 174.600 -0.075 0.000 1.149 41 S CA -0.496 57.663 58.200 -0.067 0.000 0.837 41 S CB 2.555 65.725 63.200 -0.050 0.000 1.124 41 S HN 0.210 nan 8.310 nan 0.000 0.465 42 c N 1.655 120.184 118.600 -0.119 0.000 2.564 42 c HA 0.776 5.348 4.570 0.003 0.000 0.381 42 c C 0.359 174.356 174.090 -0.155 0.000 1.297 42 c CA -0.571 55.660 56.329 -0.163 0.000 1.846 42 c CB 0.334 42.670 42.510 -0.290 0.000 2.198 42 c HN 1.185 nan 8.230 nan 0.000 0.507 43 H N 0.000 119.012 119.070 -0.097 0.000 2.836 43 H HA 0.165 4.723 4.556 0.003 0.000 0.368 43 H C 1.107 176.345 175.328 -0.150 0.000 1.164 43 H CA 0.537 56.500 56.048 -0.141 0.000 1.425 43 H CB 0.195 29.820 29.762 -0.229 0.000 1.414 43 H HN 0.604 nan 8.280 nan 0.000 0.614 44 S N 0.643 116.388 115.700 0.076 0.000 2.507 44 S HA -0.071 4.400 4.470 0.003 0.000 0.235 44 S C 1.782 176.409 174.600 0.045 0.000 0.988 44 S CA 0.248 58.461 58.200 0.022 0.000 0.944 44 S CB -0.386 62.822 63.200 0.014 0.000 0.762 44 S HN 0.826 nan 8.310 nan 0.000 0.526 45 A N -0.120 122.806 122.820 0.175 0.000 2.308 45 A HA 0.361 4.682 4.320 0.003 0.000 0.217 45 A C 0.847 178.509 177.584 0.131 0.000 1.216 45 A CA -0.249 51.878 52.037 0.150 0.000 0.864 45 A CB -0.805 18.264 19.000 0.115 0.000 0.902 45 A HN 0.607 nan 8.150 nan 0.000 0.499 46 c N 1.311 119.812 118.600 -0.164 0.000 2.629 46 c HA 0.343 4.915 4.570 0.003 0.000 0.410 46 c C 1.454 175.475 174.090 -0.116 0.000 1.339 46 c CA -0.360 55.798 56.329 -0.285 0.000 1.810 46 c CB -0.218 41.920 42.510 -0.620 0.000 2.549 46 c HN 0.486 nan 8.230 nan 0.000 0.589 47 K N 2.561 122.934 120.400 -0.045 0.000 2.262 47 K HA 0.059 4.381 4.320 0.003 0.000 0.200 47 K C 0.830 177.390 176.600 -0.066 0.000 1.049 47 K CA 0.597 56.865 56.287 -0.031 0.000 0.979 47 K CB -0.029 32.479 32.500 0.013 0.000 0.773 47 K HN 0.792 nan 8.250 nan 0.000 0.474 48 S N 0.168 115.809 115.700 -0.099 0.000 2.539 48 S HA 0.190 4.662 4.470 0.003 0.000 0.235 48 S C -0.383 174.092 174.600 -0.207 0.000 1.326 48 S CA -1.043 57.080 58.200 -0.129 0.000 1.183 48 S CB 0.251 63.388 63.200 -0.106 0.000 1.073 48 S HN 0.170 nan 8.310 nan 0.000 0.480 49 c N 4.487 122.957 118.600 -0.217 0.000 2.256 49 c HA 0.763 5.334 4.570 0.003 0.000 0.333 49 c C 0.865 174.773 174.090 -0.304 0.000 1.183 49 c CA -0.251 55.915 56.329 -0.272 0.000 1.692 49 c CB -1.663 40.713 42.510 -0.224 0.000 2.274 49 c HN 0.984 nan 8.230 nan 0.000 0.509 50 A N 5.984 128.527 122.820 -0.460 0.000 2.276 50 A HA 0.648 4.969 4.320 0.003 0.000 0.300 50 A C -0.065 177.283 177.584 -0.393 0.000 1.235 50 A CA -0.217 51.538 52.037 -0.471 0.000 0.867 50 A CB 0.063 18.651 19.000 -0.687 0.000 1.137 50 A HN 0.953 nan 8.150 nan 0.000 0.527 51 c N 1.524 119.933 118.600 -0.317 0.000 2.529 51 c HA 0.787 5.359 4.570 0.003 0.000 0.329 51 c C 1.212 175.094 174.090 -0.347 0.000 1.194 51 c CA -0.175 55.987 56.329 -0.278 0.000 1.779 51 c CB 1.532 43.864 42.510 -0.298 0.000 2.322 51 c HN 1.005 nan 8.230 nan 0.000 0.500 52 T N -1.169 113.264 114.554 -0.201 0.000 2.726 52 T HA 0.353 4.705 4.350 0.003 0.000 0.294 52 T C -0.381 174.097 174.700 -0.370 0.000 1.013 52 T CA 0.114 62.123 62.100 -0.152 0.000 0.996 52 T CB 0.165 69.034 68.868 0.001 0.000 1.016 52 T HN 0.439 nan 8.240 nan 0.000 0.529 53 F N 0.593 120.549 119.950 0.010 0.000 2.848 53 F HA 0.457 4.985 4.527 0.000 0.000 0.321 53 F C 0.864 176.667 175.800 0.006 0.000 1.281 53 F CA -0.736 57.267 58.000 0.004 0.000 1.209 53 F CB 0.019 39.020 39.000 0.002 0.000 1.152 53 F HN 0.459 nan 8.300 nan 0.000 0.521 54 S N 0.574 116.328 115.700 0.090 0.000 2.766 54 S HA 0.658 5.130 4.470 0.003 0.000 0.307 54 S C -0.501 174.121 174.600 0.036 0.000 1.121 54 S CA -0.612 57.628 58.200 0.066 0.000 0.980 54 S CB 1.909 65.139 63.200 0.050 0.000 1.159 54 S HN -0.001 nan 8.310 nan 0.000 0.546 55 I N 2.881 123.469 120.570 0.030 0.000 2.411 55 I HA 0.349 4.521 4.170 0.003 0.000 0.284 55 I C -2.338 173.787 176.117 0.013 0.000 1.012 55 I CA -1.991 59.320 61.300 0.018 0.000 1.119 55 I CB 0.899 38.911 38.000 0.020 0.000 1.261 55 I HN 0.388 nan 8.210 nan 0.000 0.448 56 P HA 0.382 nan 4.420 nan 0.000 0.276 56 P C -0.394 176.902 177.300 -0.006 0.000 1.261 56 P CA -0.495 62.605 63.100 -0.001 0.000 0.800 56 P CB 0.767 32.465 31.700 -0.003 0.000 1.066 57 A N 0.814 123.620 122.820 -0.024 0.000 2.354 57 A HA 0.263 4.585 4.320 0.003 0.000 0.269 57 A C -0.149 177.416 177.584 -0.031 0.000 1.109 57 A CA -0.335 51.674 52.037 -0.046 0.000 0.800 57 A CB -0.125 18.818 19.000 -0.095 0.000 1.045 57 A HN 0.534 nan 8.150 nan 0.000 0.489 58 Q N 0.382 120.171 119.800 -0.018 0.000 2.290 58 Q HA 0.486 4.828 4.340 0.003 0.000 0.259 58 Q C -1.245 174.770 176.000 0.025 0.000 0.941 58 Q CA -0.358 55.453 55.803 0.014 0.000 0.912 58 Q CB 1.657 30.417 28.738 0.036 0.000 1.244 58 Q HN 0.771 nan 8.270 nan 0.000 0.441 59 c N 2.799 121.421 118.600 0.037 0.000 2.634 59 c HA 0.809 5.381 4.570 0.003 0.000 0.313 59 c C -0.778 173.391 174.090 0.132 0.000 1.198 59 c CA -0.956 55.377 56.329 0.008 0.000 1.605 59 c CB 0.471 42.933 42.510 -0.081 0.000 2.196 59 c HN 0.894 nan 8.230 nan 0.000 0.486 60 F N -0.222 119.685 119.950 -0.072 0.000 2.626 60 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 60 F C -0.577 175.177 175.800 -0.077 0.000 1.088 60 F CA -0.993 56.972 58.000 -0.059 0.000 0.949 60 F CB 0.304 39.285 39.000 -0.032 0.000 1.322 60 F HN 0.627 nan 8.300 nan 0.000 0.461 61 c N 2.367 120.956 118.600 -0.019 0.000 2.415 61 c HA 0.611 5.182 4.570 0.003 0.000 0.369 61 c C 1.561 175.618 174.090 -0.055 0.000 1.279 61 c CA 0.537 56.773 56.329 -0.156 0.000 1.886 61 c CB -0.080 42.327 42.510 -0.171 0.000 2.468 61 c HN 1.114 nan 8.230 nan 0.000 0.553 62 G N 3.665 112.359 108.800 -0.177 0.000 2.880 62 G HA2 0.061 4.023 3.960 0.003 0.000 0.209 62 G HA3 0.061 4.023 3.960 0.003 0.000 0.209 62 G C 0.199 175.104 174.900 0.008 0.000 1.157 62 G CA 0.054 45.117 45.100 -0.062 0.000 0.779 62 G HN 0.809 nan 8.290 nan 0.000 0.539 63 D N 0.795 121.201 120.400 0.011 0.000 2.488 63 D HA 0.148 4.790 4.640 0.003 0.000 0.238 63 D C 0.299 176.615 176.300 0.026 0.000 1.138 63 D CA 0.345 54.365 54.000 0.033 0.000 0.873 63 D CB 1.411 42.265 40.800 0.089 0.000 1.183 63 D HN -0.088 nan 8.370 nan 0.000 0.458 64 I N 2.314 122.880 120.570 -0.006 0.000 2.378 64 I HA 0.305 4.477 4.170 0.003 0.000 0.291 64 I C 0.103 176.156 176.117 -0.107 0.000 0.992 64 I CA -0.511 60.761 61.300 -0.045 0.000 1.154 64 I CB 0.903 38.890 38.000 -0.023 0.000 1.315 64 I HN 0.233 nan 8.210 nan 0.000 0.448 65 N N 3.315 121.874 118.700 -0.234 0.000 2.571 65 N HA 0.309 5.050 4.740 0.003 0.000 0.273 65 N C -0.302 175.002 175.510 -0.344 0.000 1.340 65 N CA -0.637 52.173 53.050 -0.399 0.000 0.789 65 N CB 1.792 39.649 38.487 -1.049 0.000 1.514 65 N HN 0.546 nan 8.380 nan 0.000 0.499 66 D N 0.352 120.638 120.400 -0.190 0.000 2.434 66 D HA 0.093 4.735 4.640 0.003 0.000 0.232 66 D C -0.599 175.728 176.300 0.045 0.000 1.166 66 D CA 0.010 53.989 54.000 -0.034 0.000 0.830 66 D CB -0.623 40.212 40.800 0.059 0.000 0.960 66 D HN 0.403 nan 8.370 nan 0.000 0.497 67 F N -2.095 117.794 119.950 -0.102 0.000 2.741 67 F HA 0.570 5.098 4.527 0.002 0.000 0.313 67 F C -1.381 174.313 175.800 -0.177 0.000 1.153 67 F CA -1.664 56.250 58.000 -0.143 0.000 0.931 67 F CB 0.787 39.669 39.000 -0.197 0.000 1.335 67 F HN -0.206 nan 8.300 nan 0.000 0.460 68 c N 1.560 120.185 118.600 0.043 0.000 2.376 68 c HA 0.584 5.155 4.570 0.003 0.000 0.335 68 c C -0.336 173.806 174.090 0.086 0.000 1.229 68 c CA -0.624 55.703 56.329 -0.002 0.000 1.867 68 c CB 0.437 42.967 42.510 0.034 0.000 2.319 68 c HN 0.710 nan 8.230 nan 0.000 0.515 69 Y N 1.889 122.278 120.300 0.150 0.000 2.426 69 Y HA 0.209 4.762 4.550 0.005 0.000 0.344 69 Y C 1.254 177.171 175.900 0.029 0.000 1.256 69 Y CA 0.050 58.196 58.100 0.078 0.000 1.451 69 Y CB 0.632 39.029 38.460 -0.105 0.000 1.342 69 Y HN 0.581 nan 8.280 nan 0.000 0.600 70 K N 2.177 122.677 120.400 0.168 0.000 2.380 70 K HA 0.203 4.525 4.320 0.003 0.000 0.267 70 K C -2.833 173.815 176.600 0.080 0.000 0.990 70 K CA -1.550 54.791 56.287 0.089 0.000 0.946 70 K CB -0.102 32.435 32.500 0.061 0.000 0.937 70 K HN 0.216 nan 8.250 nan 0.000 0.491 71 P HA -0.036 nan 4.420 nan 0.000 0.268 71 P C -0.303 177.020 177.300 0.037 0.000 1.208 71 P CA -0.443 62.684 63.100 0.045 0.000 0.777 71 P CB 0.464 32.184 31.700 0.033 0.000 0.875 72 c N 0.000 118.620 118.600 0.033 0.000 0.000 72 c HA 0.000 4.572 4.570 0.003 0.000 0.000 72 c CA 0.000 56.344 56.329 0.025 0.000 0.000 72 c CB 0.000 42.526 42.510 0.026 0.000 0.000 72 c HN 0.000 nan 8.230 nan 0.000 0.000