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 2yu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAGE NPFKCSKCDR VFTQRNYLVQ HERTHARKSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 2.087 117.786 115.700 -0.002 0.000 2.539 2 S HA 0.447 4.916 4.470 -0.002 0.000 0.235 2 S C -0.970 173.629 174.600 -0.002 0.000 1.326 2 S CA 0.060 58.258 58.200 -0.002 0.000 1.183 2 S CB 0.016 63.214 63.200 -0.002 0.000 1.073 2 S HN -0.190 8.119 8.310 -0.002 0.000 0.480 3 S N 3.497 119.196 115.700 -0.002 0.000 2.656 3 S HA 0.256 4.725 4.470 -0.003 0.000 0.273 3 S C -0.439 174.159 174.600 -0.003 0.000 1.168 3 S CA 0.072 58.271 58.200 -0.003 0.000 0.817 3 S CB 1.492 64.691 63.200 -0.002 0.000 1.146 3 S HN 0.063 8.371 8.310 -0.002 0.000 0.475 4 G N 1.944 110.742 108.800 -0.003 0.000 4.142 4 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.131 4 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.131 4 G C -0.579 174.319 174.900 -0.004 0.000 2.153 4 G CA 0.137 45.235 45.100 -0.004 0.000 0.993 4 G HN 0.207 8.495 8.290 -0.003 0.000 0.294 5 S N 0.435 116.132 115.700 -0.005 0.000 2.570 5 S HA 0.251 4.717 4.470 -0.006 0.000 0.286 5 S C -0.622 173.974 174.600 -0.007 0.000 1.099 5 S CA -0.289 57.907 58.200 -0.006 0.000 0.913 5 S CB 1.956 65.151 63.200 -0.007 0.000 1.085 5 S HN -0.132 8.175 8.310 -0.005 0.000 0.480 6 S N 3.182 118.878 115.700 -0.007 0.000 2.741 6 S HA 0.246 4.712 4.470 -0.007 0.000 0.247 6 S C -0.137 174.457 174.600 -0.010 0.000 1.050 6 S CA -0.387 57.809 58.200 -0.008 0.000 1.025 6 S CB 0.604 63.801 63.200 -0.006 0.000 0.897 6 S HN 0.378 8.683 8.310 -0.008 0.000 0.508 7 G N 1.255 110.048 108.800 -0.012 0.000 2.633 7 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.263 7 G HA3 -0.251 3.699 3.960 -0.015 0.000 0.263 7 G C -1.065 173.824 174.900 -0.019 0.000 1.310 7 G CA -0.573 44.518 45.100 -0.015 0.000 0.914 7 G HN -0.509 7.707 8.290 -0.011 0.067 0.569 8 A N 0.459 123.264 122.820 -0.025 0.000 2.366 8 A HA 0.056 4.357 4.320 -0.031 0.000 0.250 8 A C 0.187 177.755 177.584 -0.027 0.000 1.099 8 A CA 0.070 52.088 52.037 -0.032 0.000 0.794 8 A CB 0.744 19.716 19.000 -0.046 0.000 1.056 8 A HN -0.075 8.059 8.150 -0.026 0.000 0.499 9 G N -1.699 107.084 108.800 -0.027 0.000 2.553 9 G HA2 0.004 3.958 3.960 -0.011 0.000 0.278 9 G HA3 0.004 3.957 3.960 -0.012 0.000 0.278 9 G C -1.045 173.845 174.900 -0.017 0.000 1.349 9 G CA -0.215 44.875 45.100 -0.016 0.000 1.037 9 G HN 0.002 8.272 8.290 -0.034 0.000 0.508 10 E N -0.702 119.496 120.200 -0.002 0.000 2.340 10 E HA 0.247 4.593 4.350 -0.007 0.000 0.273 10 E C -1.602 175.015 176.600 0.027 0.000 0.891 10 E CA -0.700 55.702 56.400 0.003 0.000 0.757 10 E CB 2.210 31.910 29.700 -0.000 0.000 1.231 10 E HN 0.068 8.431 8.360 0.005 0.000 0.439 11 N N 1.141 119.867 118.700 0.043 0.000 2.610 11 N HA 0.425 5.209 4.740 0.073 0.000 0.264 11 N C -1.788 173.757 175.510 0.057 0.000 1.348 11 N CA -1.923 51.180 53.050 0.088 0.000 0.819 11 N CB 2.324 40.923 38.487 0.186 0.000 1.521 11 N HN 0.038 8.435 8.380 0.029 0.000 0.497 12 P HA 0.004 4.367 4.420 -0.096 0.000 0.219 12 P C 0.020 177.228 177.300 -0.153 0.000 1.150 12 P CA 1.094 64.103 63.100 -0.152 0.000 0.814 12 P CB 0.681 32.181 31.700 -0.333 0.000 0.787 13 F N -0.386 119.613 119.950 0.081 0.000 2.604 13 F HA -0.077 4.510 4.527 0.100 0.000 0.337 13 F C -0.988 174.906 175.800 0.157 0.000 1.294 13 F CA 0.088 58.162 58.000 0.124 0.000 1.066 13 F CB -1.440 37.661 39.000 0.169 0.000 1.391 13 F HN -0.113 8.261 8.300 0.124 0.000 0.652 14 K N 3.236 123.767 120.400 0.219 0.000 2.156 14 K HA 0.591 5.198 4.320 0.188 -0.175 0.254 14 K C -0.815 175.911 176.600 0.210 0.000 0.950 14 K CA -1.825 54.570 56.287 0.179 0.000 0.849 14 K CB 3.197 35.748 32.500 0.086 0.000 1.100 14 K HN -0.349 7.965 8.250 0.134 0.016 0.434 15 C N 3.966 123.403 119.300 0.228 0.000 2.536 15 C HA 0.079 4.706 4.460 0.278 0.000 0.396 15 C C 0.691 175.764 174.990 0.138 0.000 1.279 15 C CA -0.205 58.967 59.018 0.256 0.000 2.148 15 C CB 0.702 28.676 27.740 0.390 0.000 2.584 15 C HN 0.549 8.791 8.230 0.193 0.104 0.579 16 S N 5.166 120.923 115.700 0.095 0.000 2.371 16 S HA -0.101 4.390 4.470 0.034 0.000 0.221 16 S C 1.078 175.660 174.600 -0.031 0.000 1.036 16 S CA 2.373 60.590 58.200 0.028 0.000 0.965 16 S CB 0.445 63.655 63.200 0.017 0.000 0.845 16 S HN 0.179 8.789 8.310 0.121 -0.228 0.475 17 K N 0.195 120.517 120.400 -0.130 0.000 1.969 17 K HA -0.148 4.049 4.320 -0.205 0.000 0.216 17 K C 0.899 177.408 176.600 -0.151 0.000 1.048 17 K CA 1.810 57.921 56.287 -0.293 0.000 0.948 17 K CB 0.094 32.026 32.500 -0.946 0.000 0.726 17 K HN 0.049 8.229 8.250 -0.117 0.000 0.442 18 C N -4.712 114.556 119.300 -0.054 0.000 2.651 18 C HA 0.144 4.634 4.460 0.049 0.000 0.416 18 C C -0.435 174.615 174.990 0.100 0.000 1.818 18 C CA -1.784 57.289 59.018 0.091 0.000 1.790 18 C CB 1.054 28.942 27.740 0.247 0.000 2.048 18 C HN -0.482 7.714 8.230 -0.056 0.000 0.470 19 D N 1.515 121.966 120.400 0.085 0.000 2.973 19 D HA 0.038 4.708 4.640 0.049 0.000 0.263 19 D C -1.228 175.084 176.300 0.020 0.000 1.266 19 D CA -0.519 53.510 54.000 0.048 0.000 0.975 19 D CB -1.466 39.349 40.800 0.025 0.000 1.032 19 D HN 0.069 8.492 8.370 0.089 0.000 0.510 20 R N -0.440 120.079 120.500 0.032 0.000 2.720 20 R HA 0.304 4.540 4.340 -0.172 0.000 0.272 20 R C -1.946 174.261 176.300 -0.156 0.000 0.991 20 R CA -1.391 54.632 56.100 -0.128 0.000 1.010 20 R CB 2.982 33.151 30.300 -0.218 0.000 1.141 20 R HN -0.661 7.616 8.270 0.108 0.058 0.494 21 V N -0.427 119.233 119.914 -0.423 0.000 3.007 21 V HA 0.899 5.240 4.120 0.028 -0.204 0.311 21 V C -0.481 175.228 176.094 -0.643 0.000 1.120 21 V CA -1.627 60.517 62.300 -0.261 0.000 0.980 21 V CB 3.334 35.096 31.823 -0.102 0.000 1.033 21 V HN 0.103 7.934 8.190 -0.599 0.000 0.429 22 F N 2.212 122.214 119.950 0.087 0.000 2.643 22 F HA 0.304 4.840 4.527 0.015 0.000 0.314 22 F C -0.974 174.887 175.800 0.102 0.000 1.096 22 F CA -1.065 56.972 58.000 0.062 0.000 0.953 22 F CB 3.806 42.839 39.000 0.055 0.000 1.345 22 F HN 0.222 8.731 8.300 0.347 0.000 0.468 23 T N -0.824 113.882 114.554 0.253 0.000 3.278 23 T HA -0.025 4.458 4.350 0.222 0.000 0.251 23 T C -1.276 173.401 174.700 -0.039 0.000 1.039 23 T CA -0.689 61.507 62.100 0.161 0.000 0.935 23 T CB -0.769 68.180 68.868 0.135 0.000 1.034 23 T HN 0.075 8.492 8.240 0.295 0.000 0.575 24 Q N -1.389 118.188 119.800 -0.371 0.000 2.756 24 Q HA 0.078 3.717 4.340 -1.168 0.000 0.295 24 Q C -1.667 173.626 176.000 -1.178 0.000 0.903 24 Q CA -0.456 54.827 55.803 -0.868 0.000 0.768 24 Q CB 2.504 30.985 28.738 -0.428 0.000 1.472 24 Q HN -0.712 7.355 8.270 -0.166 0.103 0.416 25 R N 0.746 120.647 120.500 -1.000 0.000 2.127 25 R HA -0.079 4.104 4.340 -0.262 0.000 0.217 25 R C 1.259 177.385 176.300 -0.290 0.000 1.074 25 R CA 2.137 57.988 56.100 -0.414 0.000 0.991 25 R CB -0.068 30.207 30.300 -0.042 0.000 0.895 25 R HN 0.656 8.432 8.270 -0.824 0.000 0.450 26 N N 0.374 118.840 118.700 -0.390 0.000 2.080 26 N HA -0.286 4.308 4.740 -0.244 0.000 0.189 26 N C 1.897 177.198 175.510 -0.348 0.000 1.036 26 N CA 4.708 57.536 53.050 -0.370 0.000 0.846 26 N CB -0.586 37.608 38.487 -0.488 0.000 1.015 26 N HN 0.146 8.243 8.380 -0.471 0.000 0.423 27 Y N -3.582 116.544 120.300 -0.291 0.000 2.333 27 Y HA -0.235 4.145 4.550 -0.283 0.000 0.290 27 Y C 2.013 177.385 175.900 -0.880 0.000 1.144 27 Y CA 1.870 59.727 58.100 -0.406 0.000 1.228 27 Y CB -0.879 37.442 38.460 -0.231 0.000 0.985 27 Y HN 0.022 7.895 8.280 -0.679 0.000 0.542 28 L N -0.725 120.120 121.223 -0.630 0.000 2.095 28 L HA -0.223 3.238 4.340 -1.465 0.000 0.204 28 L C 1.229 177.954 176.870 -0.241 0.000 1.080 28 L CA 2.304 56.759 54.840 -0.642 0.000 0.759 28 L CB -0.462 41.530 42.059 -0.113 0.000 0.914 28 L HN -0.621 7.233 8.230 -0.399 0.137 0.439 29 V N 0.333 120.155 119.914 -0.153 0.000 2.261 29 V HA -0.678 3.434 4.120 -0.014 0.000 0.246 29 V C 1.984 178.047 176.094 -0.052 0.000 1.047 29 V CA 5.044 67.306 62.300 -0.063 0.000 1.015 29 V CB -0.309 31.475 31.823 -0.064 0.000 0.642 29 V HN -0.199 7.800 8.190 -0.186 0.080 0.446 30 Q N -3.078 116.675 119.800 -0.079 0.000 2.248 30 Q HA -0.419 3.901 4.340 -0.033 0.000 0.208 30 Q C 2.689 178.678 176.000 -0.019 0.000 0.984 30 Q CA 3.251 59.029 55.803 -0.041 0.000 0.875 30 Q CB -0.457 28.267 28.738 -0.023 0.000 0.910 30 Q HN -0.315 7.886 8.270 -0.115 0.000 0.433 31 H N -1.624 117.360 119.070 -0.143 0.000 2.482 31 H HA -0.073 4.456 4.556 -0.045 0.000 0.286 31 H C 1.577 176.939 175.328 0.056 0.000 1.017 31 H CA 2.394 58.404 56.048 -0.064 0.000 1.322 31 H CB 0.387 30.100 29.762 -0.082 0.000 1.426 31 H HN -0.624 7.470 8.280 -0.073 0.142 0.546 32 E N -1.067 119.190 120.200 0.096 0.000 2.216 32 E HA -0.198 4.330 4.350 0.296 0.000 0.192 32 E C 1.415 178.056 176.600 0.069 0.000 0.988 32 E CA 1.989 58.476 56.400 0.146 0.000 0.834 32 E CB 0.010 29.783 29.700 0.122 0.000 0.772 32 E HN -0.359 7.925 8.360 0.078 0.122 0.479 33 R N -2.383 118.121 120.500 0.007 0.000 2.119 33 R HA -0.029 4.319 4.340 0.014 0.000 0.222 33 R C 1.735 178.016 176.300 -0.032 0.000 1.088 33 R CA 2.306 58.404 56.100 -0.005 0.000 0.984 33 R CB -0.169 30.123 30.300 -0.013 0.000 0.884 33 R HN -0.113 8.129 8.270 -0.004 0.025 0.447 34 T N -3.122 111.372 114.554 -0.100 0.000 2.915 34 T HA -0.213 4.081 4.350 -0.093 0.000 0.269 34 T C 0.518 175.113 174.700 -0.174 0.000 1.071 34 T CA 2.120 64.128 62.100 -0.153 0.000 1.132 34 T CB -0.073 68.660 68.868 -0.226 0.000 0.878 34 T HN -0.539 7.631 8.240 -0.117 0.000 0.479 35 H N 3.608 122.593 119.070 -0.140 0.000 3.412 35 H HA -0.203 4.290 4.556 -0.105 0.000 0.240 35 H C -0.890 174.406 175.328 -0.053 0.000 1.213 35 H CA 0.767 56.753 56.048 -0.103 0.000 1.497 35 H CB -1.282 28.423 29.762 -0.095 0.000 1.619 35 H HN -0.537 7.657 8.280 -0.088 0.033 0.508 36 A N 3.893 126.741 122.820 0.047 0.000 2.610 36 A HA 0.324 4.670 4.320 0.043 0.000 0.290 36 A C -0.319 177.283 177.584 0.030 0.000 1.001 36 A CA -0.104 51.953 52.037 0.033 0.000 1.004 36 A CB 0.922 19.925 19.000 0.007 0.000 1.220 36 A HN 0.071 8.222 8.150 0.001 0.000 0.507 37 R N -1.091 119.441 120.500 0.053 0.000 2.128 37 R HA -0.100 4.255 4.340 0.026 0.000 0.211 37 R C 0.145 176.468 176.300 0.038 0.000 1.067 37 R CA 0.505 56.630 56.100 0.043 0.000 1.010 37 R CB 0.481 30.815 30.300 0.056 0.000 0.922 37 R HN 0.139 8.464 8.270 0.092 0.000 0.457 38 K N 0.637 121.063 120.400 0.044 0.000 2.378 38 K HA -0.009 4.325 4.320 0.023 0.000 0.288 38 K C -0.815 175.795 176.600 0.018 0.000 1.057 38 K CA 0.666 56.969 56.287 0.026 0.000 0.971 38 K CB -0.249 32.261 32.500 0.017 0.000 0.975 38 K HN -0.113 8.175 8.250 0.063 0.000 0.475 39 S N 3.002 118.710 115.700 0.014 0.000 2.603 39 S HA 0.141 4.616 4.470 0.009 0.000 0.274 39 S C -0.661 173.944 174.600 0.008 0.000 1.168 39 S CA 0.618 58.824 58.200 0.010 0.000 0.963 39 S CB 0.802 64.008 63.200 0.010 0.000 1.078 39 S HN 0.286 8.604 8.310 0.014 0.000 0.477 40 G N 4.775 113.579 108.800 0.006 0.000 2.710 40 G HA2 -0.194 3.768 3.960 0.004 0.000 0.668 40 G HA3 -0.194 3.769 3.960 0.005 0.000 0.668 40 G C -2.824 172.079 174.900 0.004 0.000 1.320 40 G CA -0.754 44.348 45.100 0.005 0.000 0.860 40 G HN 0.157 8.450 8.290 0.006 0.000 0.538 41 P HA -0.053 4.368 4.420 0.002 0.000 0.259 41 P C -1.574 175.728 177.300 0.003 0.000 1.635 41 P CA -0.088 63.014 63.100 0.003 0.000 1.199 41 P CB -0.836 30.865 31.700 0.002 0.000 1.850 42 S N 4.430 120.132 115.700 0.004 0.000 2.511 42 S HA 0.194 4.666 4.470 0.004 0.000 0.233 42 S C -1.573 173.029 174.600 0.004 0.000 1.104 42 S CA 0.714 58.917 58.200 0.004 0.000 1.129 42 S CB 0.465 63.669 63.200 0.006 0.000 1.159 42 S HN -0.067 8.220 8.310 0.003 0.025 0.451 43 S N 4.652 120.354 115.700 0.002 0.000 2.643 43 S HA 0.306 4.777 4.470 0.002 0.000 0.266 43 S C -0.987 173.613 174.600 0.001 0.000 1.130 43 S CA 0.096 58.297 58.200 0.001 0.000 0.817 43 S CB 1.024 64.223 63.200 -0.002 0.000 1.107 43 S HN -0.219 8.093 8.310 0.003 0.000 0.471 44 G N 0.000 108.800 108.800 0.000 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 44 G CA 0.000 45.100 45.100 0.001 0.000 0.000 44 G HN 0.000 8.290 8.290 -0.001 0.000 0.000