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 2el4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGV KPYGCSQCAK TFSLKSQLIV HQRSHTGVKP 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.810 116.509 115.700 -0.002 0.000 2.619 2 S HA 0.291 4.760 4.470 -0.002 0.000 0.280 2 S C 0.125 174.723 174.600 -0.003 0.000 1.150 2 S CA -0.320 57.878 58.200 -0.002 0.000 0.978 2 S CB 1.888 65.087 63.200 -0.002 0.000 1.041 2 S HN -0.052 8.256 8.310 -0.002 0.000 0.485 3 S N 5.079 120.777 115.700 -0.003 0.000 2.584 3 S HA 0.122 4.590 4.470 -0.004 0.000 0.270 3 S C 0.186 174.783 174.600 -0.006 0.000 1.346 3 S CA 0.142 58.340 58.200 -0.004 0.000 1.018 3 S CB 0.658 63.856 63.200 -0.004 0.000 0.899 3 S HN 0.123 8.432 8.310 -0.003 0.000 0.542 4 G N -0.138 108.658 108.800 -0.006 0.000 2.316 4 G HA2 -0.080 3.875 3.960 -0.009 0.000 0.296 4 G HA3 -0.080 3.875 3.960 -0.008 0.000 0.296 4 G C -1.595 173.300 174.900 -0.008 0.000 1.399 4 G CA -0.448 44.647 45.100 -0.008 0.000 0.833 4 G HN -0.165 8.121 8.290 -0.006 0.000 0.565 5 S N -0.429 115.265 115.700 -0.010 0.000 3.486 5 S HA -0.253 4.209 4.470 -0.012 0.000 0.371 5 S C -0.685 173.910 174.600 -0.009 0.000 1.001 5 S CA 0.476 58.670 58.200 -0.010 0.000 1.164 5 S CB 0.196 63.390 63.200 -0.009 0.000 0.911 5 S HN -0.050 8.253 8.310 -0.012 0.000 0.472 6 S N 1.044 116.739 115.700 -0.009 0.000 2.567 6 S HA 0.107 4.572 4.470 -0.007 0.000 0.262 6 S C 0.359 174.953 174.600 -0.009 0.000 1.237 6 S CA -0.083 58.112 58.200 -0.008 0.000 1.093 6 S CB -1.074 62.122 63.200 -0.007 0.000 1.095 6 S HN -0.234 8.059 8.310 -0.010 0.011 0.489 7 G N 4.976 113.770 108.800 -0.009 0.000 2.879 7 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.686 7 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.686 7 G C -0.798 174.094 174.900 -0.012 0.000 1.115 7 G CA -0.471 44.623 45.100 -0.010 0.000 0.770 7 G HN -0.387 7.898 8.290 -0.009 0.000 0.601 8 T N -0.634 113.913 114.554 -0.013 0.000 2.813 8 T HA 0.092 4.432 4.350 -0.017 0.000 0.297 8 T C -0.391 174.299 174.700 -0.017 0.000 1.036 8 T CA -0.559 61.532 62.100 -0.016 0.000 1.044 8 T CB 1.080 69.938 68.868 -0.016 0.000 0.993 8 T HN -0.232 8.001 8.240 -0.012 0.000 0.535 9 G N 1.587 110.374 108.800 -0.022 0.000 1.787 9 G HA2 -0.029 3.917 3.960 -0.023 0.000 0.235 9 G HA3 -0.029 3.919 3.960 -0.020 0.000 0.235 9 G C -1.827 173.055 174.900 -0.031 0.000 1.736 9 G CA -0.434 44.651 45.100 -0.024 0.000 0.927 9 G HN 0.103 8.379 8.290 -0.023 0.000 0.646 10 V N -0.318 119.574 119.914 -0.036 0.000 2.447 10 V HA 0.472 4.564 4.120 -0.048 0.000 0.292 10 V C -0.926 175.135 176.094 -0.054 0.000 1.021 10 V CA -0.996 61.276 62.300 -0.046 0.000 0.850 10 V CB 1.885 33.680 31.823 -0.046 0.000 1.005 10 V HN -0.125 8.043 8.190 -0.035 0.000 0.426 11 K N 6.824 127.193 120.400 -0.051 0.000 2.469 11 K HA 0.008 4.302 4.320 -0.044 0.000 0.274 11 K C -0.478 176.059 176.600 -0.105 0.000 0.983 11 K CA -0.448 55.810 56.287 -0.048 0.000 0.974 11 K CB -0.374 32.126 32.500 0.001 0.000 0.913 11 K HN 0.290 8.510 8.250 -0.050 0.000 0.493 12 P HA -0.049 4.212 4.420 -0.265 0.000 0.221 12 P C -0.712 176.324 177.300 -0.440 0.000 1.150 12 P CA 0.933 63.787 63.100 -0.410 0.000 0.800 12 P CB 0.550 31.843 31.700 -0.679 0.000 0.787 13 Y N -0.302 120.026 120.300 0.046 0.000 2.491 13 Y HA 0.121 4.717 4.550 0.077 0.000 0.334 13 Y C -1.722 174.222 175.900 0.074 0.000 0.969 13 Y CA -1.352 56.800 58.100 0.088 0.000 1.241 13 Y CB -0.725 37.819 38.460 0.140 0.000 1.105 13 Y HN -0.721 7.454 8.280 -0.127 0.029 0.503 14 G N 0.886 109.772 108.800 0.143 0.000 2.571 14 G HA2 0.364 4.282 3.960 -0.070 0.000 0.304 14 G HA3 0.364 4.306 3.960 -0.030 0.000 0.304 14 G C -2.114 172.826 174.900 0.067 0.000 1.314 14 G CA -1.060 44.054 45.100 0.024 0.000 0.975 14 G HN -0.186 8.183 8.290 0.131 0.000 0.485 15 C N 3.285 122.600 119.300 0.025 0.000 2.466 15 C HA 0.272 4.833 4.460 0.169 0.000 0.379 15 C C 0.513 175.522 174.990 0.030 0.000 1.251 15 C CA -0.895 58.190 59.018 0.110 0.000 2.263 15 C CB 1.532 29.410 27.740 0.231 0.000 2.511 15 C HN 0.018 8.180 8.230 -0.114 0.000 0.573 16 S N 2.501 118.212 115.700 0.018 0.000 2.398 16 S HA -0.089 4.367 4.470 -0.023 0.000 0.220 16 S C 1.339 175.889 174.600 -0.084 0.000 1.046 16 S CA 2.173 60.356 58.200 -0.027 0.000 0.953 16 S CB 0.588 63.778 63.200 -0.018 0.000 0.856 16 S HN 0.167 8.506 8.310 0.047 0.000 0.506 17 Q N -1.007 118.682 119.800 -0.185 0.000 2.173 17 Q HA -0.186 4.021 4.340 -0.223 0.000 0.208 17 Q C 0.329 176.183 176.000 -0.244 0.000 0.989 17 Q CA 1.327 56.917 55.803 -0.355 0.000 0.872 17 Q CB 0.142 28.308 28.738 -0.953 0.000 0.909 17 Q HN 0.403 8.576 8.270 -0.161 0.000 0.420 18 C N -6.655 112.569 119.300 -0.128 0.000 2.967 18 C HA 0.286 4.757 4.460 0.019 0.000 0.372 18 C C -1.515 173.478 174.990 0.006 0.000 1.455 18 C CA -2.956 56.081 59.018 0.031 0.000 1.638 18 C CB 2.809 30.689 27.740 0.233 0.000 2.096 18 C HN -0.735 7.415 8.230 -0.109 0.015 0.466 19 A N -0.493 122.328 122.820 0.002 0.000 2.708 19 A HA 0.138 4.426 4.320 -0.054 0.000 0.293 19 A C -0.966 176.558 177.584 -0.101 0.000 1.303 19 A CA -0.345 51.665 52.037 -0.045 0.000 0.949 19 A CB -0.196 18.785 19.000 -0.031 0.000 1.121 19 A HN 0.156 8.324 8.150 0.031 0.000 0.542 20 K N 1.279 121.589 120.400 -0.151 0.000 2.235 20 K HA 0.335 4.475 4.320 -0.300 0.000 0.266 20 K C -0.895 175.283 176.600 -0.705 0.000 0.980 20 K CA -1.098 54.973 56.287 -0.360 0.000 0.849 20 K CB 1.207 33.532 32.500 -0.292 0.000 1.098 20 K HN -0.686 7.431 8.250 -0.080 0.085 0.445 21 T N -0.191 113.896 114.554 -0.778 0.000 2.938 21 T HA 0.277 4.196 4.350 -0.718 0.000 0.285 21 T C -1.143 172.865 174.700 -1.153 0.000 1.028 21 T CA -1.812 59.817 62.100 -0.784 0.000 1.005 21 T CB 1.599 70.282 68.868 -0.308 0.000 1.157 21 T HN 0.147 8.045 8.240 -0.569 0.000 0.550 22 F N -1.992 117.972 119.950 0.023 0.000 2.645 22 F HA 0.263 4.800 4.527 0.016 0.000 0.310 22 F C -0.876 175.010 175.800 0.143 0.000 1.102 22 F CA -1.106 56.920 58.000 0.044 0.000 0.952 22 F CB 3.058 42.060 39.000 0.003 0.000 1.326 22 F HN 0.492 8.748 8.300 -0.073 0.000 0.456 23 S N -0.718 115.169 115.700 0.311 0.000 2.427 23 S HA -0.034 4.615 4.470 0.300 0.000 0.224 23 S C -0.176 174.620 174.600 0.327 0.000 1.047 23 S CA 1.369 59.740 58.200 0.284 0.000 0.953 23 S CB 0.588 63.884 63.200 0.160 0.000 0.824 23 S HN 0.200 8.681 8.310 0.286 0.000 0.502 24 L N 1.631 122.919 121.223 0.109 0.000 2.289 24 L HA 0.178 4.459 4.340 -0.097 0.000 0.285 24 L C 0.477 177.051 176.870 -0.493 0.000 1.049 24 L CA -1.115 53.646 54.840 -0.131 0.000 0.804 24 L CB 0.913 42.921 42.059 -0.085 0.000 1.195 24 L HN -0.582 7.723 8.230 0.126 0.000 0.428 25 K N 3.002 122.783 120.400 -1.031 0.000 2.032 25 K HA -0.376 3.083 4.320 -1.435 0.000 0.209 25 K C 1.637 177.972 176.600 -0.443 0.000 1.048 25 K CA 3.325 58.958 56.287 -1.089 0.000 0.927 25 K CB -0.764 31.222 32.500 -0.857 0.000 0.712 25 K HN 0.615 8.327 8.250 -0.898 0.000 0.441 26 S N -0.740 114.776 115.700 -0.306 0.000 2.400 26 S HA -0.343 4.029 4.470 -0.162 0.000 0.234 26 S C 2.313 176.783 174.600 -0.218 0.000 1.049 26 S CA 3.282 61.363 58.200 -0.198 0.000 1.039 26 S CB -0.696 62.417 63.200 -0.144 0.000 0.856 26 S HN 0.186 8.313 8.310 -0.305 0.000 0.465 27 Q N -0.324 119.308 119.800 -0.279 0.000 2.079 27 Q HA -0.206 3.931 4.340 -0.338 0.000 0.200 27 Q C 2.320 177.981 176.000 -0.565 0.000 0.974 27 Q CA 2.188 57.741 55.803 -0.417 0.000 0.840 27 Q CB -0.532 27.933 28.738 -0.455 0.000 0.898 27 Q HN -0.564 7.426 8.270 -0.270 0.118 0.430 28 L N 1.182 122.164 121.223 -0.401 0.000 1.988 28 L HA -0.247 3.946 4.340 -0.245 0.000 0.207 28 L C 1.700 178.548 176.870 -0.036 0.000 1.071 28 L CA 3.064 57.819 54.840 -0.142 0.000 0.744 28 L CB -0.227 41.917 42.059 0.142 0.000 0.893 28 L HN -0.404 7.546 8.230 -0.322 0.087 0.433 29 I N -2.750 117.780 120.570 -0.065 0.000 2.229 29 I HA -0.500 3.677 4.170 0.012 0.000 0.250 29 I C 1.626 177.723 176.117 -0.032 0.000 1.096 29 I CA 4.002 65.283 61.300 -0.032 0.000 1.358 29 I CB -0.267 37.697 38.000 -0.059 0.000 1.047 29 I HN 0.088 8.225 8.210 -0.121 0.000 0.422 30 V N -3.148 116.720 119.914 -0.075 0.000 2.446 30 V HA -0.346 3.740 4.120 -0.057 0.000 0.244 30 V C 2.137 178.198 176.094 -0.056 0.000 1.039 30 V CA 3.377 65.633 62.300 -0.073 0.000 1.045 30 V CB 0.115 31.877 31.823 -0.102 0.000 0.681 30 V HN -0.736 7.365 8.190 -0.121 0.016 0.459 31 H N 1.590 120.556 119.070 -0.175 0.000 2.289 31 H HA -0.400 4.085 4.556 -0.118 0.000 0.296 31 H C 1.920 177.257 175.328 0.014 0.000 1.091 31 H CA 3.388 59.368 56.048 -0.114 0.000 1.274 31 H CB 0.115 29.765 29.762 -0.186 0.000 1.364 31 H HN -0.021 8.140 8.280 -0.086 0.067 0.490 32 Q N -3.744 116.148 119.800 0.153 0.000 2.290 32 Q HA -0.377 4.129 4.340 0.276 0.000 0.211 32 Q C 1.859 177.872 176.000 0.022 0.000 0.991 32 Q CA 2.639 58.531 55.803 0.148 0.000 0.893 32 Q CB -0.015 28.809 28.738 0.144 0.000 0.913 32 Q HN 0.085 8.483 8.270 0.214 0.000 0.428 33 R N -2.218 118.254 120.500 -0.046 0.000 3.732 33 R HA 0.005 4.327 4.340 -0.031 0.000 0.258 33 R C -0.272 175.949 176.300 -0.133 0.000 1.661 33 R CA 0.120 56.182 56.100 -0.063 0.000 1.424 33 R CB -0.820 29.449 30.300 -0.051 0.000 1.308 33 R HN -0.521 7.545 8.270 -0.044 0.177 0.634 34 S N -3.496 112.069 115.700 -0.225 0.000 2.727 34 S HA 0.137 4.467 4.470 -0.234 0.000 0.249 34 S C 0.346 174.740 174.600 -0.344 0.000 1.079 34 S CA 0.546 58.539 58.200 -0.345 0.000 0.912 34 S CB 2.419 65.266 63.200 -0.589 0.000 0.861 34 S HN -0.464 7.615 8.310 -0.194 0.115 0.484 35 H N 0.161 119.166 119.070 -0.108 0.000 2.770 35 H HA 0.197 4.727 4.556 -0.043 0.000 0.315 35 H C -0.929 174.382 175.328 -0.028 0.000 1.127 35 H CA 0.425 56.443 56.048 -0.049 0.000 1.155 35 H CB -0.412 29.338 29.762 -0.019 0.000 1.397 35 H HN -0.435 7.774 8.280 -0.119 0.000 0.538 36 T N -1.557 113.011 114.554 0.024 0.000 3.047 36 T HA -0.021 4.347 4.350 0.031 0.000 0.340 36 T C -0.047 174.648 174.700 -0.008 0.000 1.421 36 T CA -0.290 61.821 62.100 0.019 0.000 1.090 36 T CB 1.287 70.170 68.868 0.025 0.000 1.292 36 T HN -0.850 7.252 8.240 -0.037 0.116 0.480 37 G N 8.471 117.269 108.800 -0.003 0.000 3.050 37 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.234 37 G HA3 -0.209 3.741 3.960 -0.018 0.000 0.234 37 G C -1.023 173.870 174.900 -0.010 0.000 1.521 37 G CA -0.385 44.709 45.100 -0.010 0.000 1.090 37 G HN 0.246 8.539 8.290 0.005 0.000 0.556 38 V N 3.912 123.815 119.914 -0.018 0.000 2.625 38 V HA -0.212 3.900 4.120 -0.012 0.000 0.305 38 V C -1.111 174.977 176.094 -0.010 0.000 1.055 38 V CA 0.743 63.034 62.300 -0.015 0.000 1.209 38 V CB 0.997 32.807 31.823 -0.022 0.000 0.877 38 V HN 0.206 8.382 8.190 -0.025 0.000 0.489 39 K N 8.004 128.401 120.400 -0.005 0.000 2.259 39 K HA 0.430 4.752 4.320 0.003 0.000 0.249 39 K C -1.946 174.654 176.600 0.000 0.000 0.942 39 K CA -2.557 53.730 56.287 0.000 0.000 0.816 39 K CB 0.222 32.724 32.500 0.003 0.000 1.155 39 K HN -0.248 7.999 8.250 -0.005 0.000 0.428 40 P HA -0.028 4.392 4.420 0.001 0.000 0.272 40 P C -0.561 176.741 177.300 0.003 0.000 1.240 40 P CA -0.610 62.492 63.100 0.003 0.000 0.791 40 P CB 0.511 32.215 31.700 0.007 0.000 0.978 41 S N -0.184 115.517 115.700 0.002 0.000 2.573 41 S HA -0.240 4.230 4.470 0.001 0.000 0.297 41 S C 0.335 174.937 174.600 0.003 0.000 1.280 41 S CA 1.514 59.715 58.200 0.002 0.000 1.061 41 S CB 0.335 63.536 63.200 0.002 0.000 0.812 41 S HN -0.025 8.286 8.310 0.002 0.000 0.500 42 G N 5.846 114.648 108.800 0.003 0.000 2.861 42 G HA2 0.235 4.197 3.960 0.004 0.000 0.160 42 G HA3 0.235 4.197 3.960 0.003 0.000 0.160 42 G C -2.583 172.318 174.900 0.003 0.000 1.570 42 G CA -0.029 45.072 45.100 0.003 0.000 0.925 42 G HN 0.143 8.434 8.290 0.002 0.000 0.754 43 P HA 0.236 4.657 4.420 0.002 0.000 0.271 43 P C 0.115 177.416 177.300 0.001 0.000 1.216 43 P CA -0.443 62.658 63.100 0.002 0.000 0.771 43 P CB 0.951 32.652 31.700 0.002 0.000 0.864 44 S N 3.303 119.003 115.700 0.001 0.000 2.388 44 S HA -0.119 4.351 4.470 0.001 0.000 0.223 44 S C 1.135 175.735 174.600 0.001 0.000 1.034 44 S CA 1.405 59.606 58.200 0.001 0.000 0.963 44 S CB 0.102 63.303 63.200 0.001 0.000 0.827 44 S HN 0.277 8.588 8.310 0.001 0.000 0.481 45 S N 2.309 118.009 115.700 0.001 0.000 2.699 45 S HA 0.173 4.643 4.470 0.000 0.000 0.251 45 S C -0.076 174.524 174.600 0.000 0.000 1.179 45 S CA -0.357 57.843 58.200 0.001 0.000 1.200 45 S CB -0.119 63.081 63.200 0.001 0.000 0.848 45 S HN -0.097 8.213 8.310 0.001 0.000 0.472 46 G N 0.000 108.800 108.800 0.000 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G CA 0.000 45.100 45.100 0.000 0.000 0.502 46 G HN 0.000 8.190 8.290 0.000 0.100 0.925