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 2ytm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCMECGK AFGDNSSCTQ HQRLHTGQRP SGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.397 117.100 115.700 0.004 0.000 2.748 2 S HA 0.308 4.780 4.470 0.005 0.000 0.241 2 S C 0.852 175.457 174.600 0.009 0.000 1.064 2 S CA 0.204 58.407 58.200 0.005 0.000 0.892 2 S CB 0.617 63.819 63.200 0.003 0.000 0.810 2 S HN 0.083 8.395 8.310 0.004 0.000 0.555 3 S N 0.458 116.163 115.700 0.008 0.000 2.578 3 S HA 0.195 4.672 4.470 0.012 0.000 0.301 3 S C -0.367 174.239 174.600 0.010 0.000 1.091 3 S CA -0.141 58.065 58.200 0.010 0.000 1.032 3 S CB 0.553 63.758 63.200 0.008 0.000 1.064 3 S HN -0.431 7.882 8.310 0.006 0.000 0.508 4 G N 4.414 113.221 108.800 0.011 0.000 2.871 4 G HA2 -0.143 3.823 3.960 0.010 0.000 0.262 4 G HA3 -0.143 3.822 3.960 0.009 0.000 0.262 4 G C -0.590 174.318 174.900 0.013 0.000 1.126 4 G CA -0.156 44.950 45.100 0.011 0.000 1.130 4 G HN 0.158 8.455 8.290 0.012 0.000 0.549 5 S N 0.415 116.125 115.700 0.016 0.000 2.528 5 S HA 0.338 4.820 4.470 0.020 0.000 0.303 5 S C -0.585 174.027 174.600 0.019 0.000 1.123 5 S CA -0.264 57.948 58.200 0.020 0.000 1.138 5 S CB -0.321 62.895 63.200 0.026 0.000 0.984 5 S HN -0.089 8.231 8.310 0.016 0.000 0.474 6 S N 4.896 120.607 115.700 0.018 0.000 2.661 6 S HA 0.333 4.813 4.470 0.018 0.000 0.268 6 S C -0.667 173.943 174.600 0.017 0.000 1.162 6 S CA -0.158 58.051 58.200 0.016 0.000 0.817 6 S CB 0.834 64.042 63.200 0.012 0.000 1.141 6 S HN 0.243 8.564 8.310 0.018 0.000 0.477 7 G N 0.113 108.922 108.800 0.016 0.000 2.356 7 G HA2 0.017 3.985 3.960 0.013 0.000 0.266 7 G HA3 0.017 3.988 3.960 0.018 0.000 0.266 7 G C -1.591 173.318 174.900 0.015 0.000 1.312 7 G CA 0.035 45.145 45.100 0.016 0.000 0.922 7 G HN -0.189 8.109 8.290 0.014 0.000 0.480 8 T N 3.516 118.080 114.554 0.017 0.000 2.833 8 T HA 0.209 4.567 4.350 0.014 0.000 0.297 8 T C -0.772 173.941 174.700 0.021 0.000 1.015 8 T CA 0.034 62.144 62.100 0.016 0.000 0.963 8 T CB 0.151 69.026 68.868 0.013 0.000 0.955 8 T HN 0.079 8.329 8.240 0.018 0.000 0.449 9 G N 3.846 112.659 108.800 0.022 0.000 2.369 9 G HA2 -0.131 3.844 3.960 0.024 0.000 0.307 9 G HA3 -0.131 3.852 3.960 0.038 0.000 0.307 9 G C -2.285 172.632 174.900 0.028 0.000 1.327 9 G CA -0.499 44.618 45.100 0.028 0.000 0.963 9 G HN -0.127 8.173 8.290 0.017 0.000 0.590 10 E N 0.077 120.296 120.200 0.032 0.000 2.238 10 E HA 0.273 4.631 4.350 0.013 0.000 0.267 10 E C -0.948 175.673 176.600 0.036 0.000 0.887 10 E CA -1.034 55.374 56.400 0.014 0.000 0.769 10 E CB 2.180 31.869 29.700 -0.018 0.000 1.187 10 E HN 0.087 8.471 8.360 0.040 0.000 0.416 11 K N 3.259 123.674 120.400 0.025 0.000 2.679 11 K HA 0.442 4.863 4.320 0.170 0.000 0.188 11 K C -1.682 174.863 176.600 -0.092 0.000 1.055 11 K CA -3.086 53.249 56.287 0.080 0.000 1.006 11 K CB 0.065 32.673 32.500 0.180 0.000 1.317 11 K HN 0.382 8.638 8.250 0.011 0.000 0.584 12 P HA 0.035 4.332 4.420 -0.204 0.000 0.239 12 P C -0.730 176.346 177.300 -0.372 0.000 1.184 12 P CA 0.682 63.546 63.100 -0.392 0.000 0.760 12 P CB 0.376 31.797 31.700 -0.465 0.000 0.884 13 Y N -2.880 117.431 120.300 0.018 0.000 2.230 13 Y HA -0.036 4.522 4.550 0.014 0.000 0.294 13 Y C 0.389 176.316 175.900 0.045 0.000 1.120 13 Y CA 0.361 58.476 58.100 0.025 0.000 1.129 13 Y CB 0.343 38.820 38.460 0.029 0.000 1.040 13 Y HN -0.403 7.542 8.280 -0.395 0.098 0.519 14 K N -0.400 120.149 120.400 0.249 0.000 2.207 14 K HA 0.056 4.516 4.320 0.234 0.000 0.255 14 K C -0.791 175.901 176.600 0.154 0.000 0.941 14 K CA -1.082 55.327 56.287 0.204 0.000 0.825 14 K CB 1.942 34.554 32.500 0.186 0.000 1.119 14 K HN -0.747 7.686 8.250 0.304 0.000 0.430 15 C N 6.889 126.299 119.300 0.182 0.000 2.634 15 C HA -0.079 4.467 4.460 0.143 0.000 0.418 15 C C 1.304 176.392 174.990 0.163 0.000 1.373 15 C CA 0.534 59.666 59.018 0.190 0.000 1.756 15 C CB 0.333 28.263 27.740 0.316 0.000 2.589 15 C HN 0.378 8.757 8.230 0.248 0.000 0.602 16 M N 5.269 124.938 119.600 0.115 0.000 2.545 16 M HA -0.074 4.456 4.480 0.084 0.000 0.264 16 M C 1.081 177.416 176.300 0.058 0.000 1.155 16 M CA 1.900 57.245 55.300 0.076 0.000 1.162 16 M CB 0.244 32.869 32.600 0.041 0.000 1.330 16 M HN 0.329 8.678 8.290 0.098 0.000 0.479 17 E N -1.291 118.924 120.200 0.025 0.000 2.086 17 E HA -0.255 4.025 4.350 -0.117 0.000 0.205 17 E C 1.065 177.676 176.600 0.018 0.000 1.027 17 E CA 2.393 58.730 56.400 -0.105 0.000 0.830 17 E CB 0.023 29.401 29.700 -0.536 0.000 0.751 17 E HN 0.331 8.716 8.360 0.042 0.000 0.456 18 C N -4.400 115.022 119.300 0.204 0.000 2.426 18 C HA 0.253 4.803 4.460 0.149 0.000 0.436 18 C C 0.343 175.422 174.990 0.149 0.000 1.380 18 C CA -0.469 58.680 59.018 0.219 0.000 2.446 18 C CB 1.985 29.945 27.740 0.367 0.000 2.794 18 C HN -0.496 7.925 8.230 0.316 -0.002 0.559 19 G N 2.245 111.143 108.800 0.163 0.000 3.002 19 G HA2 -0.302 3.938 3.960 0.109 0.000 0.224 19 G HA3 -0.302 3.704 3.960 0.076 0.000 0.224 19 G C -1.689 173.246 174.900 0.058 0.000 1.013 19 G CA -0.247 44.914 45.100 0.101 0.000 1.200 19 G HN -0.178 8.253 8.290 0.236 0.000 0.589 20 K N 2.232 122.667 120.400 0.058 0.000 2.535 20 K HA 0.267 4.523 4.320 -0.106 0.000 0.250 20 K C -2.077 174.481 176.600 -0.069 0.000 0.948 20 K CA -1.028 55.202 56.287 -0.095 0.000 0.796 20 K CB 3.164 35.499 32.500 -0.276 0.000 1.216 20 K HN -0.612 7.720 8.250 0.137 0.000 0.432 21 A N 4.940 127.677 122.820 -0.139 0.000 2.331 21 A HA 0.178 4.597 4.320 0.165 0.000 0.283 21 A C -0.973 176.488 177.584 -0.205 0.000 1.142 21 A CA -0.002 52.020 52.037 -0.025 0.000 0.812 21 A CB 0.120 19.109 19.000 -0.019 0.000 1.074 21 A HN 0.303 8.356 8.150 -0.161 0.000 0.497 22 F N 0.862 120.794 119.950 -0.031 0.000 2.594 22 F HA 0.421 4.925 4.527 -0.039 0.000 0.335 22 F C 0.801 176.597 175.800 -0.007 0.000 1.058 22 F CA -0.757 57.226 58.000 -0.028 0.000 0.981 22 F CB 1.771 40.753 39.000 -0.030 0.000 1.289 22 F HN -0.219 8.329 8.300 0.414 0.000 0.490 23 G N 0.284 109.194 108.800 0.184 0.000 2.556 23 G HA2 0.005 4.012 3.960 0.080 0.000 0.209 23 G HA3 0.005 4.008 3.960 0.072 0.000 0.209 23 G C -0.671 174.292 174.900 0.104 0.000 1.159 23 G CA 0.306 45.468 45.100 0.104 0.000 0.828 23 G HN 0.619 9.036 8.290 0.211 0.000 0.553 24 D N 0.114 120.584 120.400 0.118 0.000 2.498 24 D HA 0.228 4.908 4.640 0.066 0.000 0.247 24 D C -0.236 176.100 176.300 0.061 0.000 1.070 24 D CA -1.431 52.615 54.000 0.078 0.000 0.842 24 D CB 2.646 43.481 40.800 0.058 0.000 1.361 24 D HN -0.658 7.804 8.370 0.153 0.000 0.484 25 N N 5.038 123.756 118.700 0.030 0.000 2.060 25 N HA -0.455 4.260 4.740 -0.042 0.000 0.195 25 N C 1.438 176.927 175.510 -0.034 0.000 1.028 25 N CA 3.538 56.579 53.050 -0.015 0.000 0.861 25 N CB 0.366 38.847 38.487 -0.009 0.000 1.029 25 N HN 0.536 8.938 8.380 0.036 0.000 0.428 26 S N -0.587 115.110 115.700 -0.004 0.000 2.406 26 S HA -0.441 4.023 4.470 -0.010 0.000 0.242 26 S C 2.016 176.612 174.600 -0.007 0.000 1.079 26 S CA 3.858 62.057 58.200 -0.002 0.000 1.133 26 S CB -0.248 62.962 63.200 0.015 0.000 1.005 26 S HN -0.339 8.152 8.310 0.008 -0.175 0.443 27 S N 0.227 115.940 115.700 0.022 0.000 2.414 27 S HA -0.193 4.313 4.470 0.061 0.000 0.227 27 S C 1.808 176.336 174.600 -0.120 0.000 1.022 27 S CA 3.276 61.512 58.200 0.059 0.000 0.958 27 S CB -0.131 63.194 63.200 0.209 0.000 0.797 27 S HN -0.238 8.099 8.310 0.044 -0.001 0.493 28 C N 3.888 123.002 119.300 -0.311 0.000 2.413 28 C HA -0.326 3.067 4.460 -1.778 0.000 0.278 28 C C 1.958 176.713 174.990 -0.391 0.000 1.224 28 C CA 3.967 62.538 59.018 -0.745 0.000 1.732 28 C CB -1.547 25.917 27.740 -0.460 0.000 2.050 28 C HN -0.693 7.346 8.230 -0.143 0.105 0.463 29 T N -0.530 113.909 114.554 -0.192 0.000 2.699 29 T HA -0.492 3.797 4.350 -0.102 0.000 0.268 29 T C 2.112 176.766 174.700 -0.077 0.000 1.036 29 T CA 4.308 66.344 62.100 -0.107 0.000 1.147 29 T CB -0.192 68.637 68.868 -0.066 0.000 0.862 29 T HN 0.125 8.269 8.240 -0.160 0.000 0.446 30 Q N -1.010 118.753 119.800 -0.062 0.000 2.050 30 Q HA -0.294 4.029 4.340 -0.027 0.000 0.202 30 Q C 2.374 178.362 176.000 -0.021 0.000 0.980 30 Q CA 2.158 57.946 55.803 -0.025 0.000 0.840 30 Q CB -0.670 28.071 28.738 0.006 0.000 0.898 30 Q HN -0.686 7.535 8.270 -0.070 0.007 0.424 31 H N 1.683 120.678 119.070 -0.126 0.000 2.292 31 H HA -0.448 4.092 4.556 -0.027 0.000 0.292 31 H C 2.122 177.385 175.328 -0.109 0.000 1.100 31 H CA 3.607 59.595 56.048 -0.100 0.000 1.238 31 H CB -0.065 29.590 29.762 -0.179 0.000 1.355 31 H HN -0.157 8.115 8.280 -0.014 0.000 0.484 32 Q N -2.240 117.480 119.800 -0.133 0.000 2.173 32 Q HA -0.494 3.831 4.340 -0.026 0.000 0.208 32 Q C 2.095 178.033 176.000 -0.104 0.000 0.989 32 Q CA 3.026 58.779 55.803 -0.083 0.000 0.872 32 Q CB -0.317 28.417 28.738 -0.006 0.000 0.909 32 Q HN -0.467 7.784 8.270 -0.033 -0.002 0.420 33 R N -0.751 119.688 120.500 -0.101 0.000 2.122 33 R HA -0.405 3.908 4.340 -0.044 0.000 0.236 33 R C 2.391 178.635 176.300 -0.092 0.000 1.129 33 R CA 3.390 59.447 56.100 -0.072 0.000 0.925 33 R CB -0.190 30.078 30.300 -0.054 0.000 0.850 33 R HN 0.132 8.210 8.270 -0.090 0.138 0.431 34 L N -4.048 117.076 121.223 -0.166 0.000 2.081 34 L HA -0.359 3.925 4.340 -0.094 0.000 0.212 34 L C 1.919 178.712 176.870 -0.128 0.000 1.080 34 L CA 3.065 57.803 54.840 -0.169 0.000 0.754 34 L CB -0.992 40.919 42.059 -0.245 0.000 0.893 34 L HN -0.548 7.566 8.230 -0.195 0.000 0.433 35 H N -2.553 116.402 119.070 -0.192 0.000 2.353 35 H HA -0.203 4.288 4.556 -0.107 0.000 0.300 35 H C 2.029 177.311 175.328 -0.077 0.000 1.090 35 H CA 2.180 58.147 56.048 -0.134 0.000 1.327 35 H CB -0.379 29.292 29.762 -0.152 0.000 1.383 35 H HN -0.649 7.332 8.280 -0.332 0.100 0.508 36 T N -0.633 113.956 114.554 0.057 0.000 2.649 36 T HA -0.316 4.046 4.350 0.019 0.000 0.268 36 T C 0.763 175.472 174.700 0.015 0.000 1.036 36 T CA 2.789 64.902 62.100 0.021 0.000 1.157 36 T CB -0.053 68.815 68.868 -0.000 0.000 0.861 36 T HN -0.178 7.992 8.240 0.032 0.090 0.445 37 G N -1.106 107.701 108.800 0.012 0.000 2.794 37 G HA2 -0.163 3.800 3.960 0.004 0.000 0.249 37 G HA3 -0.163 3.801 3.960 0.007 0.000 0.249 37 G C -0.502 174.408 174.900 0.017 0.000 1.236 37 G CA -0.635 44.471 45.100 0.009 0.000 0.880 37 G HN -0.809 7.481 8.290 0.004 0.002 0.586 38 Q N -0.197 119.609 119.800 0.011 0.000 2.014 38 Q HA -0.377 3.967 4.340 0.007 0.000 0.207 38 Q C 0.498 176.510 176.000 0.019 0.000 0.993 38 Q CA 2.117 57.927 55.803 0.011 0.000 0.850 38 Q CB 0.276 29.018 28.738 0.008 0.000 0.916 38 Q HN 0.105 8.380 8.270 0.008 0.000 0.417 39 R N -3.122 117.394 120.500 0.026 0.000 3.261 39 R HA -0.106 4.257 4.340 0.038 0.000 0.257 39 R C -2.368 173.949 176.300 0.029 0.000 1.014 39 R CA -0.223 55.901 56.100 0.039 0.000 0.681 39 R CB -2.406 27.937 30.300 0.072 0.000 1.155 39 R HN 0.090 8.372 8.270 0.021 0.000 0.424 40 P HA 0.182 4.610 4.420 0.012 0.000 0.271 40 P C 0.814 178.125 177.300 0.018 0.000 1.216 40 P CA -0.554 62.555 63.100 0.015 0.000 0.771 40 P CB 0.230 31.937 31.700 0.011 0.000 0.864 41 S N 1.779 117.488 115.700 0.015 0.000 2.377 41 S HA -0.268 4.215 4.470 0.021 0.000 0.224 41 S C 0.778 175.387 174.600 0.015 0.000 1.042 41 S CA 1.973 60.183 58.200 0.016 0.000 1.086 41 S CB 0.193 63.401 63.200 0.013 0.000 0.995 41 S HN 0.182 8.499 8.310 0.012 0.000 0.428 42 G N 0.588 109.395 108.800 0.012 0.000 2.352 42 G HA2 -0.073 3.894 3.960 0.010 0.000 0.303 42 G HA3 -0.073 3.894 3.960 0.011 0.000 0.303 42 G C -3.004 171.901 174.900 0.008 0.000 1.593 42 G CA -0.805 44.301 45.100 0.010 0.000 0.963 42 G HN -0.483 7.813 8.290 0.010 0.000 0.685 43 P HA 0.215 4.638 4.420 0.005 0.000 0.274 43 P C -1.131 176.172 177.300 0.005 0.000 1.260 43 P CA -0.747 62.356 63.100 0.006 0.000 0.793 43 P CB 0.739 32.442 31.700 0.005 0.000 1.048 44 S N 0.138 115.841 115.700 0.005 0.000 2.586 44 S HA 0.096 4.569 4.470 0.005 0.000 0.274 44 S C 0.624 175.226 174.600 0.004 0.000 1.281 44 S CA -0.212 57.990 58.200 0.004 0.000 1.035 44 S CB 0.356 63.558 63.200 0.004 0.000 0.962 44 S HN -0.198 8.114 8.310 0.004 0.000 0.512 45 S N 1.885 117.587 115.700 0.004 0.000 2.542 45 S HA -0.195 4.277 4.470 0.004 0.000 0.287 45 S C 0.886 175.488 174.600 0.003 0.000 1.315 45 S CA 1.073 59.276 58.200 0.004 0.000 1.037 45 S CB 0.336 63.538 63.200 0.003 0.000 0.822 45 S HN 0.012 8.325 8.310 0.004 0.000 0.513 46 G N 0.000 108.802 108.800 0.003 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 46 G CA 0.000 45.102 45.100 0.003 0.000 0.502 46 G HN 0.000 8.292 8.290 0.003 0.000 0.925