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 2eoq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPFKCDICGK SFCGRSRLNR HSMVHTAEKP 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 S N -0.319 115.375 115.700 -0.011 0.000 2.625 2 S HA 0.196 4.660 4.470 -0.009 0.000 0.271 2 S C -0.952 173.640 174.600 -0.014 0.000 1.161 2 S CA -0.648 57.545 58.200 -0.011 0.000 0.820 2 S CB 1.461 64.656 63.200 -0.008 0.000 1.137 2 S HN 0.095 8.397 8.310 -0.013 0.000 0.470 3 S N 0.784 116.476 115.700 -0.013 0.000 2.784 3 S HA -0.040 4.418 4.470 -0.020 0.000 0.322 3 S C 0.141 174.729 174.600 -0.019 0.000 1.234 3 S CA 0.486 58.676 58.200 -0.016 0.000 1.064 3 S CB 0.505 63.697 63.200 -0.012 0.000 0.787 3 S HN -0.017 8.287 8.310 -0.010 0.000 0.506 4 G N 2.727 111.512 108.800 -0.026 0.000 3.306 4 G HA2 0.045 3.992 3.960 -0.021 0.000 0.202 4 G HA3 0.045 3.987 3.960 -0.029 0.000 0.202 4 G C -0.858 174.024 174.900 -0.029 0.000 1.673 4 G CA -0.650 44.434 45.100 -0.026 0.000 0.776 4 G HN -0.201 8.071 8.290 -0.031 0.000 0.740 5 S N -0.561 115.117 115.700 -0.037 0.000 3.749 5 S HA -0.274 4.170 4.470 -0.044 0.000 0.348 5 S C -1.481 173.104 174.600 -0.025 0.000 1.045 5 S CA 0.145 58.322 58.200 -0.037 0.000 1.051 5 S CB -0.112 63.063 63.200 -0.041 0.000 0.898 5 S HN 0.052 8.337 8.310 -0.040 0.000 0.472 6 S N 0.660 116.347 115.700 -0.021 0.000 2.480 6 S HA 0.078 4.539 4.470 -0.014 0.000 0.286 6 S C 0.122 174.715 174.600 -0.013 0.000 1.180 6 S CA 0.328 58.519 58.200 -0.015 0.000 1.075 6 S CB 0.263 63.455 63.200 -0.013 0.000 0.996 6 S HN -0.354 7.942 8.310 -0.023 0.000 0.487 7 G N 5.358 114.152 108.800 -0.010 0.000 2.621 7 G HA2 -0.020 3.936 3.960 -0.007 0.000 0.355 7 G HA3 -0.020 3.935 3.960 -0.007 0.000 0.355 7 G C -1.035 173.861 174.900 -0.007 0.000 1.509 7 G CA -0.213 44.883 45.100 -0.007 0.000 1.000 7 G HN 0.030 8.314 8.290 -0.010 0.000 0.646 8 T N -2.164 112.386 114.554 -0.006 0.000 3.580 8 T HA -0.358 3.988 4.350 -0.007 0.000 0.376 8 T C 0.683 175.377 174.700 -0.009 0.000 0.765 8 T CA 0.744 62.840 62.100 -0.006 0.000 1.870 8 T CB -1.019 67.847 68.868 -0.005 0.000 1.788 8 T HN 0.095 8.331 8.240 -0.005 0.000 0.692 9 G N -0.165 108.629 108.800 -0.009 0.000 2.525 9 G HA2 -0.366 3.588 3.960 -0.010 0.000 0.248 9 G HA3 -0.366 3.587 3.960 -0.012 0.000 0.248 9 G C -1.593 173.301 174.900 -0.011 0.000 1.238 9 G CA -0.041 45.053 45.100 -0.011 0.000 0.926 9 G HN -0.028 8.242 8.290 -0.009 0.015 0.574 10 E N 0.300 120.493 120.200 -0.011 0.000 2.561 10 E HA 0.056 4.399 4.350 -0.011 0.000 0.254 10 E C -0.474 176.125 176.600 -0.002 0.000 1.213 10 E CA -1.119 55.276 56.400 -0.008 0.000 0.995 10 E CB 1.050 30.747 29.700 -0.005 0.000 1.233 10 E HN -0.073 8.280 8.360 -0.012 0.000 0.556 11 K N -1.079 119.330 120.400 0.015 0.000 2.168 11 K HA 0.065 4.411 4.320 0.043 0.000 0.258 11 K C -0.363 176.248 176.600 0.018 0.000 1.010 11 K CA -1.858 54.459 56.287 0.051 0.000 0.929 11 K CB -0.409 32.157 32.500 0.110 0.000 0.998 11 K HN 0.266 8.523 8.250 0.012 0.000 0.479 12 P HA 0.028 4.295 4.420 -0.256 0.000 0.239 12 P C -1.663 175.242 177.300 -0.659 0.000 1.184 12 P CA 0.758 63.663 63.100 -0.325 0.000 0.760 12 P CB 0.331 31.792 31.700 -0.397 0.000 0.884 13 F N -2.494 117.498 119.950 0.070 0.000 2.664 13 F HA 0.316 4.886 4.527 0.071 0.000 0.317 13 F C -1.085 174.790 175.800 0.125 0.000 1.108 13 F CA -1.355 56.703 58.000 0.098 0.000 0.957 13 F CB 3.733 42.810 39.000 0.128 0.000 1.365 13 F HN -0.842 7.449 8.300 0.183 0.119 0.475 14 K N 0.633 121.240 120.400 0.345 0.000 2.568 14 K HA 0.251 4.867 4.320 0.289 -0.123 0.273 14 K C -2.117 174.636 176.600 0.254 0.000 0.951 14 K CA -1.097 55.346 56.287 0.260 0.000 0.854 14 K CB 3.417 36.003 32.500 0.143 0.000 1.424 14 K HN 0.058 8.532 8.250 0.373 0.000 0.427 15 C N 1.865 121.329 119.300 0.273 0.000 2.470 15 C HA 0.208 4.798 4.460 0.217 0.000 0.350 15 C C 0.641 175.702 174.990 0.118 0.000 1.341 15 C CA -0.837 58.325 59.018 0.240 0.000 2.440 15 C CB 1.616 29.582 27.740 0.377 0.000 2.295 15 C HN 0.415 8.664 8.230 0.279 0.149 0.645 16 D N 1.264 121.691 120.400 0.044 0.000 2.473 16 D HA 0.155 4.805 4.640 0.017 0.000 0.230 16 D C -0.068 176.188 176.300 -0.074 0.000 1.097 16 D CA 1.901 55.895 54.000 -0.009 0.000 0.861 16 D CB 1.016 41.806 40.800 -0.018 0.000 1.114 16 D HN 0.443 8.831 8.370 0.030 0.000 0.500 17 I N -0.200 120.254 120.570 -0.193 0.000 2.429 17 I HA -0.008 4.037 4.170 -0.209 0.000 0.247 17 I C 0.812 176.845 176.117 -0.140 0.000 1.099 17 I CA 1.604 62.707 61.300 -0.328 0.000 1.422 17 I CB 0.701 38.097 38.000 -1.007 0.000 1.112 17 I HN -0.207 7.883 8.210 -0.199 0.000 0.430 18 C N -4.162 115.131 119.300 -0.012 0.000 3.336 18 C HA 0.423 4.942 4.460 0.098 0.000 0.291 18 C C 0.837 175.906 174.990 0.131 0.000 1.363 18 C CA -1.442 57.662 59.018 0.143 0.000 1.737 18 C CB 2.355 30.293 27.740 0.330 0.000 2.274 18 C HN -0.113 8.107 8.230 -0.018 0.000 0.663 19 G N 1.008 109.884 108.800 0.126 0.000 2.162 19 G HA2 -0.297 3.874 3.960 0.110 0.000 0.260 19 G HA3 -0.297 3.710 3.960 0.079 0.000 0.260 19 G C -0.056 174.927 174.900 0.138 0.000 0.976 19 G CA 0.500 45.669 45.100 0.114 0.000 0.655 19 G HN -0.011 8.344 8.290 0.108 0.000 0.533 20 K N -0.162 120.360 120.400 0.204 0.000 2.524 20 K HA -0.168 4.127 4.320 -0.041 0.000 0.279 20 K C -0.191 176.489 176.600 0.133 0.000 0.993 20 K CA 0.699 57.041 56.287 0.091 0.000 1.030 20 K CB 0.459 32.999 32.500 0.067 0.000 0.891 20 K HN -0.772 7.584 8.250 0.283 0.063 0.488 21 S N 2.123 117.714 115.700 -0.182 0.000 2.654 21 S HA 0.017 4.749 4.470 0.267 -0.101 0.283 21 S C -0.949 173.391 174.600 -0.433 0.000 1.180 21 S CA -0.743 57.431 58.200 -0.043 0.000 1.021 21 S CB 1.395 64.576 63.200 -0.032 0.000 1.018 21 S HN 0.176 8.314 8.310 -0.287 0.000 0.532 22 F N 0.299 120.298 119.950 0.082 0.000 2.689 22 F HA 0.277 4.809 4.527 0.009 0.000 0.332 22 F C -0.037 175.850 175.800 0.145 0.000 1.209 22 F CA -0.402 57.624 58.000 0.043 0.000 1.028 22 F CB 3.105 42.078 39.000 -0.045 0.000 1.291 22 F HN -0.482 8.087 8.300 0.448 0.000 0.500 23 C N 0.368 119.806 119.300 0.229 0.000 2.398 23 C HA -0.224 4.393 4.460 0.260 0.000 0.279 23 C C 0.350 175.525 174.990 0.309 0.000 1.250 23 C CA 0.620 59.782 59.018 0.239 0.000 1.786 23 C CB 0.223 28.037 27.740 0.124 0.000 2.018 23 C HN 0.212 8.516 8.230 0.123 0.000 0.494 24 G N -2.040 106.836 108.800 0.127 0.000 2.666 24 G HA2 0.179 4.104 3.960 -0.059 0.000 0.303 24 G HA3 0.179 4.111 3.960 -0.047 0.000 0.303 24 G C -0.460 174.147 174.900 -0.488 0.000 1.412 24 G CA -1.025 44.003 45.100 -0.121 0.000 0.979 24 G HN -0.552 7.795 8.290 0.148 0.031 0.507 25 R N 5.088 124.868 120.500 -1.200 0.000 2.113 25 R HA -0.466 3.276 4.340 -0.996 0.000 0.244 25 R C 1.843 177.870 176.300 -0.453 0.000 1.142 25 R CA 3.377 58.879 56.100 -0.995 0.000 0.953 25 R CB -0.348 29.397 30.300 -0.924 0.000 0.860 25 R HN 0.546 7.820 8.270 -1.661 0.000 0.438 26 S N -2.450 113.067 115.700 -0.305 0.000 2.421 26 S HA -0.381 3.997 4.470 -0.153 0.000 0.239 26 S C 1.580 176.083 174.600 -0.163 0.000 1.054 26 S CA 3.841 61.936 58.200 -0.174 0.000 1.035 26 S CB -0.595 62.542 63.200 -0.105 0.000 0.840 26 S HN 0.196 8.314 8.310 -0.313 0.004 0.475 27 R N -1.027 119.364 120.500 -0.182 0.000 2.062 27 R HA -0.020 4.265 4.340 -0.091 0.000 0.218 27 R C 1.671 177.721 176.300 -0.418 0.000 1.161 27 R CA 1.791 57.803 56.100 -0.146 0.000 0.994 27 R CB -0.103 30.232 30.300 0.058 0.000 0.888 27 R HN -0.386 7.601 8.270 -0.205 0.161 0.442 28 L N 0.135 120.891 121.223 -0.779 0.000 1.978 28 L HA -0.426 2.339 4.340 -2.624 0.000 0.218 28 L C 1.222 177.764 176.870 -0.546 0.000 1.075 28 L CA 3.399 57.459 54.840 -1.300 0.000 0.767 28 L CB -0.610 40.939 42.059 -0.850 0.000 0.890 28 L HN -0.646 7.269 8.230 -0.524 0.000 0.434 29 N N -1.452 117.041 118.700 -0.346 0.000 2.073 29 N HA -0.428 4.220 4.740 -0.153 0.000 0.199 29 N C 1.982 177.402 175.510 -0.149 0.000 1.023 29 N CA 3.385 56.319 53.050 -0.194 0.000 0.880 29 N CB -0.580 37.813 38.487 -0.157 0.000 1.052 29 N HN 0.088 8.141 8.380 -0.377 0.101 0.449 30 R N -3.336 117.075 120.500 -0.149 0.000 2.081 30 R HA -0.189 4.105 4.340 -0.077 0.000 0.235 30 R C 2.632 178.887 176.300 -0.075 0.000 1.131 30 R CA 1.597 57.642 56.100 -0.092 0.000 0.960 30 R CB -0.887 29.371 30.300 -0.069 0.000 0.856 30 R HN -0.652 7.514 8.270 -0.180 -0.004 0.436 31 H N 2.123 121.064 119.070 -0.215 0.000 2.352 31 H HA -0.184 4.329 4.556 -0.072 0.000 0.299 31 H C 2.631 177.950 175.328 -0.014 0.000 1.097 31 H CA 2.982 58.946 56.048 -0.141 0.000 1.311 31 H CB -0.253 29.340 29.762 -0.283 0.000 1.377 31 H HN -0.090 8.003 8.280 -0.160 0.090 0.504 32 S N -1.636 114.000 115.700 -0.105 0.000 2.500 32 S HA -0.238 4.286 4.470 0.089 0.000 0.239 32 S C 0.783 175.363 174.600 -0.032 0.000 0.989 32 S CA 2.610 60.794 58.200 -0.026 0.000 0.951 32 S CB -0.323 62.861 63.200 -0.027 0.000 0.759 32 S HN 0.028 8.276 8.310 -0.087 0.009 0.523 33 M N -1.934 117.619 119.600 -0.078 0.000 2.435 33 M HA 0.025 4.483 4.480 -0.036 0.000 0.265 33 M C 2.200 178.451 176.300 -0.081 0.000 1.104 33 M CA 1.338 56.602 55.300 -0.060 0.000 1.140 33 M CB 0.334 32.901 32.600 -0.054 0.000 1.372 33 M HN -0.153 7.870 8.290 -0.098 0.208 0.456 34 V N -1.693 118.123 119.914 -0.162 0.000 2.759 34 V HA -0.302 3.744 4.120 -0.123 0.000 0.256 34 V C 1.868 177.820 176.094 -0.236 0.000 1.080 34 V CA 3.641 65.819 62.300 -0.202 0.000 1.101 34 V CB -1.060 30.610 31.823 -0.255 0.000 0.698 34 V HN -0.180 7.764 8.190 -0.204 0.124 0.477 35 H N -0.561 118.403 119.070 -0.177 0.000 2.495 35 H HA -0.008 4.487 4.556 -0.101 0.000 0.287 35 H C 0.474 175.759 175.328 -0.071 0.000 1.033 35 H CA 2.661 58.636 56.048 -0.121 0.000 1.307 35 H CB 0.497 30.182 29.762 -0.129 0.000 1.401 35 H HN -0.267 7.895 8.280 -0.126 0.042 0.555 36 T N -0.064 114.511 114.554 0.035 0.000 3.243 36 T HA 0.087 4.450 4.350 0.022 0.000 0.264 36 T C -1.387 173.307 174.700 -0.009 0.000 1.000 36 T CA -1.062 61.046 62.100 0.013 0.000 0.901 36 T CB -0.258 68.614 68.868 0.007 0.000 1.083 36 T HN -0.608 7.492 8.240 0.013 0.148 0.559 37 A N 2.425 125.231 122.820 -0.023 0.000 2.923 37 A HA 0.239 4.545 4.320 -0.022 0.000 0.306 37 A C -1.449 176.124 177.584 -0.019 0.000 1.542 37 A CA -0.389 51.631 52.037 -0.027 0.000 1.225 37 A CB -0.549 18.426 19.000 -0.043 0.000 1.147 37 A HN -0.610 7.437 8.150 -0.032 0.084 0.542 38 E N 1.013 121.206 120.200 -0.011 0.000 2.291 38 E HA 0.230 4.575 4.350 -0.009 0.000 0.276 38 E C -1.327 175.270 176.600 -0.006 0.000 0.896 38 E CA -0.587 55.809 56.400 -0.007 0.000 0.774 38 E CB 1.103 30.802 29.700 -0.002 0.000 1.227 38 E HN -0.183 8.171 8.360 -0.010 0.000 0.413 39 K N 5.596 125.993 120.400 -0.006 0.000 2.098 39 K HA 0.306 4.623 4.320 -0.005 0.000 0.261 39 K C -0.180 176.418 176.600 -0.003 0.000 0.987 39 K CA -2.465 53.819 56.287 -0.005 0.000 0.916 39 K CB 0.252 32.749 32.500 -0.005 0.000 1.039 39 K HN 0.101 8.348 8.250 -0.006 0.000 0.455 40 P HA 0.023 4.442 4.420 -0.001 0.000 0.221 40 P C -0.221 177.078 177.300 -0.002 0.000 1.150 40 P CA 1.137 64.236 63.100 -0.002 0.000 0.800 40 P CB 0.428 32.126 31.700 -0.002 0.000 0.787 41 S N -0.648 115.051 115.700 -0.002 0.000 2.359 41 S HA -0.186 4.283 4.470 -0.002 0.000 0.223 41 S C 1.040 175.639 174.600 -0.001 0.000 1.039 41 S CA 1.371 59.569 58.200 -0.002 0.000 1.042 41 S CB -0.264 62.934 63.200 -0.002 0.000 0.915 41 S HN -0.183 8.099 8.310 -0.003 0.026 0.439 42 G N 1.359 110.158 108.800 -0.002 0.000 2.503 42 G HA2 0.207 4.167 3.960 -0.001 0.000 0.257 42 G HA3 0.207 4.166 3.960 -0.001 0.000 0.257 42 G C -2.418 172.482 174.900 -0.000 0.000 1.214 42 G CA -1.634 43.465 45.100 -0.001 0.000 0.839 42 G HN -0.415 7.874 8.290 -0.002 0.000 0.559 43 P HA 0.094 4.514 4.420 0.001 0.000 0.274 43 P C -1.142 176.159 177.300 0.002 0.000 1.260 43 P CA -0.461 62.639 63.100 0.001 0.000 0.793 43 P CB 1.167 32.868 31.700 0.001 0.000 1.048 44 S N -2.489 113.213 115.700 0.002 0.000 2.715 44 S HA 0.258 4.730 4.470 0.004 0.000 0.307 44 S C -0.987 173.615 174.600 0.004 0.000 1.119 44 S CA -0.801 57.401 58.200 0.003 0.000 0.937 44 S CB 0.834 64.036 63.200 0.003 0.000 1.150 44 S HN -0.168 8.144 8.310 0.002 0.000 0.521 45 S N 1.997 117.700 115.700 0.005 0.000 2.451 45 S HA 0.235 4.708 4.470 0.005 0.000 0.301 45 S C 0.356 174.960 174.600 0.006 0.000 1.116 45 S CA -0.287 57.917 58.200 0.006 0.000 1.093 45 S CB 0.655 63.859 63.200 0.008 0.000 1.017 45 S HN 0.177 8.491 8.310 0.006 0.000 0.482 46 G N 0.000 108.803 108.800 0.005 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 46 G CA 0.000 45.103 45.100 0.005 0.000 0.502 46 G HN 0.000 8.293 8.290 0.005 0.000 0.925