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 2q1j_1_B DATA FIRST_RESID 0 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL DATA SEQUENCE E 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.876 176.870 0.010 0.000 1.165 0 L CA 0.000 54.846 54.840 0.009 0.000 0.813 0 L CB 0.000 42.066 42.059 0.011 0.000 0.961 1 c N 0.387 118.994 118.600 0.011 0.000 2.419 1 c HA -0.043 4.527 4.570 0.000 0.000 0.283 1 c C 2.522 176.614 174.090 0.003 0.000 1.373 1 c CA 1.346 57.681 56.329 0.010 0.000 1.781 1 c CB -0.968 41.545 42.510 0.005 0.000 1.886 1 c HN 0.611 nan 8.230 nan 0.000 0.520 2 S N -0.102 115.598 115.700 -0.000 0.000 2.489 2 S HA 0.049 4.519 4.470 0.000 0.000 0.228 2 S C 0.616 175.216 174.600 -0.000 0.000 0.995 2 S CA 0.490 58.689 58.200 -0.003 0.000 0.934 2 S CB -0.095 63.102 63.200 -0.004 0.000 0.771 2 S HN 0.552 nan 8.310 nan 0.000 0.522 3 L N 2.999 124.223 121.223 0.002 0.000 2.287 3 L HA 0.269 4.609 4.340 0.000 0.000 0.280 3 L C -0.481 176.390 176.870 0.002 0.000 1.055 3 L CA 0.401 55.242 54.840 0.001 0.000 0.863 3 L CB -0.438 41.622 42.059 0.002 0.000 1.245 3 L HN 0.070 nan 8.230 nan 0.000 0.432 4 D N 3.518 123.919 120.400 0.000 0.000 2.686 4 D HA -0.277 4.363 4.640 0.000 0.000 0.235 4 D C 0.863 177.163 176.300 0.001 0.000 1.160 4 D CA 1.300 55.299 54.000 -0.001 0.000 0.645 4 D CB -0.866 39.933 40.800 -0.002 0.000 1.039 4 D HN 0.953 nan 8.370 nan 0.000 0.423 5 N N -0.756 117.946 118.700 0.004 0.000 2.708 5 N HA -0.220 4.520 4.740 0.000 0.000 0.249 5 N C 0.950 176.469 175.510 0.014 0.000 1.097 5 N CA 2.377 55.432 53.050 0.009 0.000 0.710 5 N CB -1.242 37.249 38.487 0.006 0.000 1.032 5 N HN 1.155 nan 8.380 nan 0.000 0.551 6 G N -0.151 108.657 108.800 0.012 0.000 2.187 6 G HA2 -0.340 3.620 3.960 0.000 0.000 0.261 6 G HA3 -0.340 3.620 3.960 0.000 0.000 0.261 6 G C 0.453 175.359 174.900 0.010 0.000 1.000 6 G CA 1.087 46.196 45.100 0.015 0.000 0.718 6 G HN 1.045 nan 8.290 nan 0.000 0.519 7 D N -2.883 117.519 120.400 0.004 0.000 3.079 7 D HA -0.205 4.435 4.640 0.000 0.000 0.214 7 D C 0.841 177.136 176.300 -0.007 0.000 1.145 7 D CA 1.323 55.322 54.000 -0.002 0.000 0.958 7 D CB -1.685 39.115 40.800 -0.001 0.000 1.117 7 D HN 0.848 nan 8.370 nan 0.000 0.416 8 c N 0.008 118.605 118.600 -0.005 0.000 2.534 8 c HA 0.269 4.839 4.570 0.000 0.000 0.385 8 c C 1.908 175.971 174.090 -0.045 0.000 1.264 8 c CA -0.657 55.663 56.329 -0.015 0.000 2.342 8 c CB 0.993 43.508 42.510 0.009 0.000 2.564 8 c HN 0.244 nan 8.230 nan 0.000 0.603 9 D N -0.412 119.940 120.400 -0.080 0.000 2.137 9 D HA -0.016 4.624 4.640 0.000 0.000 0.202 9 D C 1.580 177.773 176.300 -0.179 0.000 0.970 9 D CA 1.471 55.399 54.000 -0.121 0.000 0.837 9 D CB 0.311 41.021 40.800 -0.150 0.000 0.981 9 D HN 0.694 nan 8.370 nan 0.000 0.475 10 Q N -1.413 118.249 119.800 -0.230 0.000 3.016 10 Q HA 0.245 4.585 4.340 0.000 0.000 0.209 10 Q C -0.419 175.483 176.000 -0.162 0.000 1.139 10 Q CA -0.710 54.882 55.803 -0.352 0.000 0.342 10 Q CB 0.252 28.540 28.738 -0.749 0.000 5.522 10 Q HN -0.032 nan 8.270 nan 0.000 0.305 11 F N 1.061 121.011 119.950 -0.001 0.000 2.563 11 F HA 0.195 4.723 4.527 0.000 0.000 0.363 11 F C 0.237 176.107 175.800 0.118 0.000 1.123 11 F CA -1.016 57.030 58.000 0.077 0.000 1.307 11 F CB 0.322 39.406 39.000 0.140 0.000 1.115 11 F HN 0.218 nan 8.300 nan 0.000 0.592 12 c N 3.899 122.703 118.600 0.340 0.000 2.431 12 c HA 0.715 5.285 4.570 0.000 0.000 0.321 12 c C -0.854 173.363 174.090 0.212 0.000 1.202 12 c CA -0.357 56.113 56.329 0.235 0.000 1.398 12 c CB -0.187 42.384 42.510 0.100 0.000 2.047 12 c HN 0.835 nan 8.230 nan 0.000 0.465 13 H N 1.797 120.895 119.070 0.047 0.000 2.768 13 H HA 0.493 5.049 4.556 -0.000 0.000 0.371 13 H C -0.863 174.476 175.328 0.018 0.000 1.151 13 H CA -0.434 55.629 56.048 0.024 0.000 1.165 13 H CB 1.378 31.151 29.762 0.019 0.000 1.722 13 H HN 0.622 nan 8.280 nan 0.000 0.543 14 E N 1.736 121.998 120.200 0.102 0.000 2.073 14 E HA 0.238 4.588 4.350 0.000 0.000 0.269 14 E C -0.798 175.839 176.600 0.062 0.000 0.917 14 E CA -0.426 56.011 56.400 0.062 0.000 0.757 14 E CB 1.105 30.820 29.700 0.026 0.000 1.111 14 E HN 0.475 nan 8.360 nan 0.000 0.410 15 E N 2.799 123.034 120.200 0.059 0.000 2.165 15 E HA 0.150 4.500 4.350 0.000 0.000 0.266 15 E C -0.601 176.015 176.600 0.028 0.000 0.889 15 E CA -0.459 55.967 56.400 0.044 0.000 0.756 15 E CB 1.346 31.071 29.700 0.042 0.000 1.131 15 E HN 0.388 nan 8.360 nan 0.000 0.411 16 Q N 2.397 122.210 119.800 0.022 0.000 2.487 16 Q HA -0.322 4.018 4.340 0.000 0.000 0.279 16 Q C -0.253 175.756 176.000 0.015 0.000 1.228 16 Q CA 0.789 56.601 55.803 0.015 0.000 0.873 16 Q CB -1.736 27.010 28.738 0.013 0.000 1.260 16 Q HN 0.936 nan 8.270 nan 0.000 0.471 17 N N -0.940 117.770 118.700 0.016 0.000 2.747 17 N HA -0.207 4.533 4.740 0.000 0.000 0.249 17 N C -1.177 174.342 175.510 0.015 0.000 1.107 17 N CA 0.654 53.712 53.050 0.013 0.000 0.707 17 N CB -0.332 38.160 38.487 0.010 0.000 1.054 17 N HN 0.380 nan 8.380 nan 0.000 0.555 18 S N -0.306 115.406 115.700 0.020 0.000 2.548 18 S HA 0.458 4.928 4.470 0.000 0.000 0.276 18 S C -0.203 174.416 174.600 0.031 0.000 1.129 18 S CA -0.608 57.604 58.200 0.021 0.000 0.931 18 S CB 1.905 65.116 63.200 0.018 0.000 1.068 18 S HN 0.146 nan 8.310 nan 0.000 0.480 19 V N 4.044 123.976 119.914 0.030 0.000 2.585 19 V HA 0.298 4.418 4.120 0.000 0.000 0.296 19 V C 0.186 176.308 176.094 0.046 0.000 1.035 19 V CA 0.098 62.423 62.300 0.041 0.000 1.084 19 V CB 1.159 33.002 31.823 0.033 0.000 0.953 19 V HN 0.642 nan 8.190 nan 0.000 0.483 20 V N 6.730 126.686 119.914 0.070 0.000 2.447 20 V HA 0.440 4.560 4.120 0.000 0.000 0.292 20 V C -0.155 175.989 176.094 0.083 0.000 1.021 20 V CA -0.412 61.924 62.300 0.060 0.000 0.850 20 V CB 1.316 33.167 31.823 0.046 0.000 1.005 20 V HN 1.056 nan 8.190 nan 0.000 0.426 21 c N 5.173 123.808 118.600 0.058 0.000 2.398 21 c HA 0.930 5.500 4.570 0.000 0.000 0.364 21 c C 0.648 174.771 174.090 0.055 0.000 1.219 21 c CA -0.089 56.281 56.329 0.069 0.000 2.312 21 c CB 0.770 43.297 42.510 0.029 0.000 2.428 21 c HN 1.068 nan 8.230 nan 0.000 0.564 22 S N 0.073 115.828 115.700 0.091 0.000 2.625 22 S HA 0.799 5.269 4.470 0.000 0.000 0.271 22 S C -1.186 173.431 174.600 0.028 0.000 1.161 22 S CA -0.673 57.587 58.200 0.100 0.000 0.820 22 S CB 0.710 63.994 63.200 0.141 0.000 1.137 22 S HN 0.837 nan 8.310 nan 0.000 0.470 23 c N 1.029 119.635 118.600 0.010 0.000 2.779 23 c HA 0.972 5.542 4.570 0.000 0.000 0.314 23 c C 1.053 175.126 174.090 -0.029 0.000 1.231 23 c CA -0.504 55.685 56.329 -0.233 0.000 1.652 23 c CB 1.008 43.440 42.510 -0.130 0.000 2.198 23 c HN 1.244 nan 8.230 nan 0.000 0.483 24 A N 1.105 123.806 122.820 -0.197 0.000 2.366 24 A HA 0.500 4.820 4.320 0.000 0.000 0.250 24 A C 0.423 178.165 177.584 0.264 0.000 1.099 24 A CA -0.109 52.041 52.037 0.188 0.000 0.794 24 A CB 0.133 19.203 19.000 0.116 0.000 1.056 24 A HN 0.931 nan 8.150 nan 0.000 0.499 25 R N -0.311 120.329 120.500 0.234 0.000 2.585 25 R HA 0.336 4.676 4.340 0.000 0.000 0.275 25 R C 1.151 177.545 176.300 0.156 0.000 1.018 25 R CA 1.459 57.658 56.100 0.165 0.000 1.072 25 R CB -0.169 30.202 30.300 0.119 0.000 0.953 25 R HN 1.671 nan 8.270 nan 0.000 0.419 26 G N 2.306 111.152 108.800 0.077 0.000 2.218 26 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 26 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 26 G C -0.774 174.004 174.900 -0.204 0.000 0.994 26 G CA -0.058 45.002 45.100 -0.066 0.000 0.637 26 G HN 0.565 nan 8.290 nan 0.000 0.505 27 Y N 1.047 121.343 120.300 -0.006 0.000 2.549 27 Y HA 0.676 5.226 4.550 -0.000 0.000 0.339 27 Y C 0.712 176.603 175.900 -0.015 0.000 1.053 27 Y CA -0.090 57.996 58.100 -0.022 0.000 1.105 27 Y CB 2.147 40.577 38.460 -0.050 0.000 1.258 27 Y HN 0.295 nan 8.280 nan 0.000 0.478 28 T N -0.099 114.542 114.554 0.146 0.000 2.863 28 T HA 0.529 4.879 4.350 0.000 0.000 0.285 28 T C -1.090 173.652 174.700 0.069 0.000 1.009 28 T CA -0.887 61.261 62.100 0.079 0.000 0.989 28 T CB 1.373 70.265 68.868 0.041 0.000 1.004 28 T HN 0.494 nan 8.240 nan 0.000 0.455 29 L N 3.425 124.673 121.223 0.043 0.000 2.410 29 L HA 0.618 4.958 4.340 0.000 0.000 0.273 29 L C 0.707 177.588 176.870 0.019 0.000 1.144 29 L CA 0.088 54.941 54.840 0.022 0.000 0.863 29 L CB -0.369 41.699 42.059 0.015 0.000 1.140 29 L HN 1.036 nan 8.230 nan 0.000 0.463 30 A N 3.827 126.655 122.820 0.014 0.000 2.366 30 A HA 0.119 4.439 4.320 0.000 0.000 0.250 30 A C 1.036 178.624 177.584 0.007 0.000 1.099 30 A CA 0.088 52.131 52.037 0.011 0.000 0.794 30 A CB 0.005 19.010 19.000 0.007 0.000 1.056 30 A HN 0.871 nan 8.150 nan 0.000 0.499 31 D N 0.511 120.914 120.400 0.006 0.000 2.182 31 D HA -0.173 4.467 4.640 0.000 0.000 0.201 31 D C 1.307 177.609 176.300 0.003 0.000 0.986 31 D CA 1.863 55.866 54.000 0.004 0.000 0.847 31 D CB -0.242 40.560 40.800 0.003 0.000 0.942 31 D HN 0.747 nan 8.370 nan 0.000 0.467 32 N N 0.178 118.879 118.700 0.002 0.000 2.571 32 N HA -0.013 4.727 4.740 0.000 0.000 0.189 32 N C 1.347 176.858 175.510 0.002 0.000 1.154 32 N CA 1.012 54.063 53.050 0.001 0.000 0.907 32 N CB -0.486 38.001 38.487 -0.000 0.000 0.977 32 N HN 0.133 nan 8.380 nan 0.000 0.449 33 G N -0.277 108.525 108.800 0.003 0.000 2.203 33 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 33 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 33 G C 0.652 175.553 174.900 0.002 0.000 1.012 33 G CA 1.031 46.134 45.100 0.004 0.000 0.749 33 G HN 0.557 nan 8.290 nan 0.000 0.512 34 K N -0.885 119.512 120.400 -0.004 0.000 2.606 34 K HA 0.529 4.849 4.320 0.000 0.000 0.199 34 K C 1.421 178.004 176.600 -0.028 0.000 1.403 34 K CA 0.309 56.589 56.287 -0.012 0.000 1.011 34 K CB 0.394 32.889 32.500 -0.009 0.000 1.623 34 K HN 0.555 nan 8.250 nan 0.000 0.512 35 A N 1.387 124.193 122.820 -0.022 0.000 2.386 35 A HA 0.315 4.635 4.320 0.000 0.000 0.248 35 A C -0.207 177.359 177.584 -0.029 0.000 1.082 35 A CA -0.123 51.897 52.037 -0.029 0.000 0.789 35 A CB 0.162 19.154 19.000 -0.013 0.000 1.025 35 A HN 0.422 nan 8.150 nan 0.000 0.490 36 c N 2.879 121.451 118.600 -0.047 0.000 2.298 36 c HA 0.529 5.099 4.570 0.000 0.000 0.323 36 c C -0.163 174.007 174.090 0.133 0.000 1.284 36 c CA -0.615 55.703 56.329 -0.017 0.000 1.577 36 c CB -0.278 42.084 42.510 -0.246 0.000 2.249 36 c HN 0.589 nan 8.230 nan 0.000 0.497 37 I N 4.992 125.666 120.570 0.173 0.000 2.354 37 I HA 0.334 4.504 4.170 0.000 0.000 0.292 37 I C -2.237 173.951 176.117 0.119 0.000 0.989 37 I CA -2.822 58.562 61.300 0.141 0.000 1.188 37 I CB 1.144 39.176 38.000 0.054 0.000 1.342 37 I HN 0.250 nan 8.210 nan 0.000 0.457 38 P HA 0.053 nan 4.420 nan 0.000 0.268 38 P C 0.944 178.129 177.300 -0.192 0.000 1.204 38 P CA 0.254 63.164 63.100 -0.316 0.000 0.768 38 P CB 0.878 32.421 31.700 -0.262 0.000 0.842 39 T N 1.184 115.606 114.554 -0.221 0.000 2.978 39 T HA 0.208 4.558 4.350 0.000 0.000 0.262 39 T C 0.798 175.435 174.700 -0.105 0.000 1.063 39 T CA 1.309 63.337 62.100 -0.120 0.000 1.140 39 T CB -0.349 68.463 68.868 -0.093 0.000 0.886 39 T HN 0.543 nan 8.240 nan 0.000 0.470 40 G N 0.942 109.662 108.800 -0.134 0.000 2.870 40 G HA2 0.629 4.589 3.960 0.000 0.000 0.299 40 G HA3 0.629 4.589 3.960 0.000 0.000 0.299 40 G C -2.951 171.865 174.900 -0.140 0.000 1.324 40 G CA -0.895 44.144 45.100 -0.102 0.000 0.808 40 G HN 0.135 nan 8.290 nan 0.000 0.535 41 P HA 0.319 nan 4.420 nan 0.000 0.276 41 P C -1.158 176.021 177.300 -0.201 0.000 1.244 41 P CA -0.059 62.858 63.100 -0.304 0.000 0.801 41 P CB 0.525 32.022 31.700 -0.339 0.000 1.006 42 Y N -2.162 118.106 120.300 -0.053 0.000 3.125 42 Y HA -0.148 4.402 4.550 0.000 0.000 0.200 42 Y C -1.507 174.351 175.900 -0.070 0.000 1.373 42 Y CA -0.362 57.711 58.100 -0.045 0.000 1.180 42 Y CB -3.012 35.430 38.460 -0.029 0.000 1.381 42 Y HN 0.402 nan 8.280 nan 0.000 0.501 43 P HA 0.283 nan 4.420 nan 0.000 0.274 43 P C 0.527 177.835 177.300 0.012 0.000 1.231 43 P CA -0.099 62.899 63.100 -0.171 0.000 0.790 43 P CB 0.834 32.260 31.700 -0.457 0.000 0.951 44 C N -0.372 118.969 119.300 0.068 0.000 2.665 44 C HA 0.508 4.968 4.460 0.000 0.000 0.416 44 C C 1.696 176.806 174.990 0.201 0.000 1.305 44 C CA 0.566 59.673 59.018 0.150 0.000 1.903 44 C CB -1.120 26.721 27.740 0.168 0.000 2.704 44 C HN 1.015 nan 8.230 nan 0.000 0.629 45 G N 1.825 110.705 108.800 0.133 0.000 2.189 45 G HA2 -0.195 3.765 3.960 0.000 0.000 0.267 45 G HA3 -0.195 3.765 3.960 0.000 0.000 0.267 45 G C -0.097 174.862 174.900 0.098 0.000 0.975 45 G CA 0.593 45.756 45.100 0.106 0.000 0.644 45 G HN 0.873 nan 8.290 nan 0.000 0.537 46 K N 1.087 121.554 120.400 0.112 0.000 2.235 46 K HA 0.399 4.719 4.320 0.000 0.000 0.266 46 K C 0.696 177.345 176.600 0.081 0.000 0.980 46 K CA -0.476 55.865 56.287 0.089 0.000 0.849 46 K CB 1.325 33.878 32.500 0.088 0.000 1.098 46 K HN 0.537 nan 8.250 nan 0.000 0.445 47 Q N 0.911 120.748 119.800 0.062 0.000 2.395 47 Q HA 0.035 4.375 4.340 0.000 0.000 0.271 47 Q C 0.249 176.295 176.000 0.076 0.000 1.026 47 Q CA 0.434 56.274 55.803 0.061 0.000 0.900 47 Q CB 0.298 29.062 28.738 0.043 0.000 1.266 47 Q HN 0.569 nan 8.270 nan 0.000 0.430 48 T N -0.822 113.790 114.554 0.097 0.000 2.845 48 T HA 0.366 4.716 4.350 0.000 0.000 0.288 48 T C 0.748 175.501 174.700 0.089 0.000 0.980 48 T CA -0.681 61.501 62.100 0.136 0.000 1.071 48 T CB 0.577 69.577 68.868 0.220 0.000 0.941 48 T HN 0.531 nan 8.240 nan 0.000 0.487 49 L N 0.270 121.534 121.223 0.068 0.000 2.357 49 L HA 0.408 4.748 4.340 0.000 0.000 0.211 49 L C 0.866 177.766 176.870 0.050 0.000 1.075 49 L CA 0.372 55.236 54.840 0.040 0.000 0.830 49 L CB 0.040 42.106 42.059 0.011 0.000 0.996 49 L HN 0.619 nan 8.230 nan 0.000 0.467 50 E N 0.000 120.246 120.200 0.077 0.000 2.725 50 E HA 0.000 4.350 4.350 0.000 0.000 0.291 50 E CA 0.000 56.454 56.400 0.090 0.000 0.976 50 E CB 0.000 29.727 29.700 0.046 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440