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 2k38_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFGALFKFLA KKVAKTVAKQ AAKQGAKYVV NKQME 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 4.027 3.960 0.112 0.000 0.244 1 G C 0.000 174.942 174.900 0.071 0.000 0.946 1 G CA 0.000 45.152 45.100 0.086 0.000 0.502 2 F N 5.174 125.094 119.950 -0.050 0.000 2.467 2 F HA 0.229 4.716 4.527 -0.067 0.000 0.349 2 F C -0.251 175.454 175.800 -0.158 0.000 1.182 2 F CA -2.100 55.847 58.000 -0.088 0.000 1.279 2 F CB 0.649 39.590 39.000 -0.099 0.000 1.626 2 F HN -0.050 8.398 8.300 0.247 0.000 0.596 3 G N 0.991 109.748 108.800 -0.071 0.000 3.314 3 G HA2 -0.106 3.724 3.960 -0.216 0.000 0.238 3 G HA3 -0.106 3.916 3.960 0.103 0.000 0.238 3 G C -0.545 174.339 174.900 -0.027 0.000 1.184 3 G CA 0.050 45.128 45.100 -0.037 0.000 0.806 3 G HN -0.037 8.154 8.290 -0.103 0.037 0.536 4 A N 0.556 123.323 122.820 -0.089 0.000 2.267 4 A HA 0.330 4.665 4.320 0.026 0.000 0.213 4 A C 0.631 178.284 177.584 0.115 0.000 1.192 4 A CA 0.852 52.879 52.037 -0.016 0.000 0.851 4 A CB 0.200 19.119 19.000 -0.133 0.000 0.881 4 A HN 0.056 8.019 8.150 -0.137 0.105 0.494 5 L N -4.571 116.696 121.223 0.074 0.000 2.492 5 L HA 0.007 4.760 4.340 0.689 0.000 0.223 5 L C 1.220 178.139 176.870 0.083 0.000 1.132 5 L CA 2.450 57.433 54.840 0.239 0.000 0.850 5 L CB -0.709 41.440 42.059 0.150 0.000 0.966 5 L HN -0.745 7.390 8.230 -0.074 0.050 0.454 6 F N -0.144 119.895 119.950 0.148 0.000 2.661 6 F HA -0.161 4.398 4.527 0.054 0.000 0.298 6 F C 0.689 176.525 175.800 0.060 0.000 1.137 6 F CA 1.573 59.618 58.000 0.076 0.000 1.454 6 F CB -0.611 38.424 39.000 0.058 0.000 1.103 6 F HN -0.182 8.016 8.300 -0.086 0.050 0.577 7 K N -2.770 117.776 120.400 0.242 0.000 2.450 7 K HA 0.030 4.433 4.320 0.138 0.000 0.206 7 K C 0.453 177.157 176.600 0.174 0.000 1.148 7 K CA 0.467 56.856 56.287 0.171 0.000 1.014 7 K CB 0.918 33.505 32.500 0.146 0.000 0.966 7 K HN -0.626 7.706 8.250 0.242 0.064 0.566 8 F N 0.900 120.885 119.950 0.057 0.000 2.505 8 F HA 0.058 4.608 4.527 0.037 0.000 0.289 8 F C -0.085 175.739 175.800 0.040 0.000 1.101 8 F CA 0.985 59.010 58.000 0.041 0.000 1.446 8 F CB 1.506 40.529 39.000 0.038 0.000 1.123 8 F HN -0.683 7.676 8.300 0.306 0.124 0.564 9 L N 0.094 121.009 121.223 -0.513 0.000 2.395 9 L HA -0.229 3.536 4.340 -0.957 0.000 0.218 9 L C 1.422 178.142 176.870 -0.249 0.000 1.130 9 L CA 1.728 56.228 54.840 -0.567 0.000 0.826 9 L CB -0.646 41.229 42.059 -0.306 0.000 0.941 9 L HN -0.006 8.027 8.230 -0.153 0.105 0.451 10 A N -3.268 119.485 122.820 -0.111 0.000 2.172 10 A HA -0.230 4.066 4.320 -0.041 0.000 0.216 10 A C 0.431 177.982 177.584 -0.054 0.000 1.154 10 A CA 2.161 54.170 52.037 -0.045 0.000 0.701 10 A CB -0.706 18.299 19.000 0.008 0.000 0.789 10 A HN 0.078 8.150 8.150 -0.069 0.038 0.465 11 K N -5.143 115.205 120.400 -0.086 0.000 2.354 11 K HA -0.066 4.238 4.320 -0.026 0.000 0.194 11 K C 0.324 176.875 176.600 -0.081 0.000 1.038 11 K CA 1.161 57.417 56.287 -0.051 0.000 1.052 11 K CB 0.504 33.004 32.500 0.000 0.000 0.861 11 K HN -0.627 7.363 8.250 -0.142 0.176 0.535 12 K N -0.922 119.378 120.400 -0.166 0.000 2.313 12 K HA -0.014 4.253 4.320 -0.089 0.000 0.215 12 K C 1.410 177.939 176.600 -0.119 0.000 1.109 12 K CA 1.770 57.964 56.287 -0.155 0.000 0.895 12 K CB 0.975 33.315 32.500 -0.266 0.000 1.234 12 K HN -0.441 7.480 8.250 -0.232 0.190 0.463 13 V N -0.000 119.825 119.914 -0.148 0.000 2.469 13 V HA -0.368 3.707 4.120 -0.075 0.000 0.251 13 V C 0.784 176.844 176.094 -0.056 0.000 1.064 13 V CA 2.906 65.152 62.300 -0.090 0.000 1.066 13 V CB 0.026 31.799 31.823 -0.083 0.000 0.667 13 V HN 0.155 8.117 8.190 -0.224 0.093 0.461 14 A N -4.547 118.239 122.820 -0.056 0.000 3.181 14 A HA 0.188 4.492 4.320 -0.026 0.000 0.293 14 A C -1.014 176.553 177.584 -0.028 0.000 1.346 14 A CA -0.219 51.798 52.037 -0.033 0.000 1.018 14 A CB -1.340 17.645 19.000 -0.025 0.000 1.093 14 A HN -0.721 7.360 8.150 -0.076 0.023 0.629 15 K N -0.697 119.685 120.400 -0.030 0.000 2.585 15 K HA 0.115 4.426 4.320 -0.015 0.000 0.198 15 K C 1.123 177.714 176.600 -0.015 0.000 1.403 15 K CA 1.374 57.648 56.287 -0.021 0.000 1.021 15 K CB 1.801 34.287 32.500 -0.023 0.000 1.558 15 K HN -0.318 7.830 8.250 -0.036 0.081 0.524 16 T N 2.757 117.300 114.554 -0.017 0.000 2.896 16 T HA -0.121 4.224 4.350 -0.008 0.000 0.263 16 T C 1.774 176.468 174.700 -0.009 0.000 1.050 16 T CA 4.069 66.162 62.100 -0.012 0.000 1.140 16 T CB 0.198 69.059 68.868 -0.012 0.000 0.877 16 T HN -0.625 7.600 8.240 -0.025 0.000 0.457 17 V N 0.451 120.358 119.914 -0.012 0.000 2.515 17 V HA -0.460 3.656 4.120 -0.007 0.000 0.250 17 V C 0.664 176.754 176.094 -0.007 0.000 1.058 17 V CA 3.216 65.510 62.300 -0.009 0.000 1.064 17 V CB -0.417 31.399 31.823 -0.011 0.000 0.675 17 V HN -0.309 7.871 8.190 -0.017 0.000 0.461 18 A N -3.971 118.844 122.820 -0.008 0.000 1.978 18 A HA -0.230 4.087 4.320 -0.005 0.000 0.220 18 A C 0.974 178.556 177.584 -0.003 0.000 1.170 18 A CA 2.333 54.366 52.037 -0.005 0.000 0.636 18 A CB -0.537 18.460 19.000 -0.006 0.000 0.810 18 A HN -0.029 8.096 8.150 -0.010 0.019 0.448 19 K N -3.828 116.571 120.400 -0.003 0.000 2.262 19 K HA -0.063 4.257 4.320 -0.001 0.000 0.200 19 K C 1.306 177.906 176.600 -0.000 0.000 1.049 19 K CA 1.115 57.401 56.287 -0.001 0.000 0.979 19 K CB 0.496 32.995 32.500 -0.001 0.000 0.773 19 K HN -0.613 7.506 8.250 -0.004 0.129 0.474 20 Q N -0.284 119.515 119.800 -0.001 0.000 2.936 20 Q HA 0.158 4.499 4.340 0.002 0.000 0.383 20 Q C -0.661 175.339 176.000 0.001 0.000 1.167 20 Q CA -1.052 54.752 55.803 0.000 0.000 1.038 20 Q CB -1.319 27.419 28.738 0.000 0.000 1.409 20 Q HN -0.519 7.641 8.270 -0.002 0.109 0.448 21 A N -0.157 122.664 122.820 0.001 0.000 2.238 21 A HA -0.007 4.313 4.320 -0.000 0.000 0.208 21 A C -0.698 176.888 177.584 0.003 0.000 1.177 21 A CA 1.299 53.336 52.037 0.001 0.000 0.804 21 A CB 0.091 19.091 19.000 -0.000 0.000 0.823 21 A HN -0.591 7.495 8.150 0.001 0.064 0.482 22 A N -3.574 119.249 122.820 0.004 0.000 2.571 22 A HA 0.287 4.611 4.320 0.007 0.000 0.274 22 A C 0.666 178.256 177.584 0.010 0.000 1.196 22 A CA -0.276 51.765 52.037 0.007 0.000 0.957 22 A CB 0.205 19.209 19.000 0.007 0.000 1.150 22 A HN -0.001 8.075 8.150 0.004 0.076 0.539 23 K N -0.838 119.567 120.400 0.009 0.000 2.283 23 K HA -0.266 4.060 4.320 0.011 0.000 0.202 23 K C 0.839 177.449 176.600 0.016 0.000 1.048 23 K CA 2.159 58.453 56.287 0.011 0.000 0.948 23 K CB -0.248 32.257 32.500 0.008 0.000 0.742 23 K HN -0.626 7.568 8.250 0.006 0.060 0.458 24 Q N -3.597 116.213 119.800 0.016 0.000 2.127 24 Q HA 0.103 4.462 4.340 0.032 0.000 0.222 24 Q C 0.342 176.355 176.000 0.023 0.000 0.794 24 Q CA -0.892 54.925 55.803 0.023 0.000 1.010 24 Q CB 0.220 28.967 28.738 0.016 0.000 1.170 24 Q HN -0.270 7.972 8.270 0.012 0.036 0.479 25 G N -0.461 108.351 108.800 0.019 0.000 2.484 25 G HA2 -0.069 3.899 3.960 0.013 0.000 0.218 25 G HA3 -0.069 3.899 3.960 0.013 0.000 0.218 25 G C -0.331 174.585 174.900 0.026 0.000 1.130 25 G CA 0.118 45.229 45.100 0.017 0.000 0.784 25 G HN -0.599 7.561 8.290 0.016 0.140 0.543 26 A N -0.702 122.137 122.820 0.033 0.000 2.768 26 A HA 0.313 4.662 4.320 0.049 0.000 0.299 26 A C -2.012 175.601 177.584 0.049 0.000 1.171 26 A CA 0.208 52.269 52.037 0.040 0.000 0.759 26 A CB 0.392 19.408 19.000 0.027 0.000 1.267 26 A HN -0.486 7.653 8.150 0.029 0.029 0.421 27 K N 1.525 121.974 120.400 0.082 0.000 2.603 27 K HA 0.101 4.450 4.320 0.047 0.000 0.205 27 K C 0.541 177.206 176.600 0.108 0.000 1.500 27 K CA 1.168 57.508 56.287 0.088 0.000 1.059 27 K CB 1.226 33.790 32.500 0.108 0.000 1.416 27 K HN 0.062 8.376 8.250 0.105 0.000 0.562 28 Y N -1.255 119.044 120.300 -0.001 0.000 2.461 28 Y HA -0.109 4.441 4.550 -0.001 0.000 0.277 28 Y C -0.626 175.274 175.900 -0.001 0.000 1.182 28 Y CA 0.977 59.077 58.100 -0.001 0.000 1.276 28 Y CB 0.109 38.568 38.460 -0.001 0.000 1.087 28 Y HN -0.032 8.404 8.280 0.260 0.000 0.519 29 V N -6.373 113.593 119.914 0.086 0.000 3.480 29 V HA 0.228 4.371 4.120 0.039 0.000 0.263 29 V C 0.940 177.041 176.094 0.012 0.000 1.442 29 V CA 1.018 63.345 62.300 0.046 0.000 1.053 29 V CB 1.002 32.857 31.823 0.054 0.000 0.846 29 V HN -0.827 7.333 8.190 0.088 0.082 0.440 30 V N 1.642 121.561 119.914 0.008 0.000 2.515 30 V HA -0.229 3.891 4.120 0.001 0.000 0.250 30 V C 0.764 176.846 176.094 -0.021 0.000 1.058 30 V CA 3.270 65.568 62.300 -0.003 0.000 1.064 30 V CB -0.424 31.400 31.823 0.001 0.000 0.675 30 V HN -0.103 8.100 8.190 0.021 0.000 0.461 31 N N -1.454 117.220 118.700 -0.044 0.000 2.405 31 N HA -0.027 4.686 4.740 -0.045 0.000 0.175 31 N C 1.693 177.165 175.510 -0.063 0.000 1.051 31 N CA 1.840 54.854 53.050 -0.061 0.000 0.899 31 N CB 0.453 38.883 38.487 -0.095 0.000 1.000 31 N HN -0.331 8.001 8.380 -0.051 0.018 0.451 32 K N -0.770 119.594 120.400 -0.059 0.000 2.167 32 K HA -0.185 4.101 4.320 -0.057 0.000 0.203 32 K C 1.204 177.791 176.600 -0.023 0.000 1.052 32 K CA 1.990 58.250 56.287 -0.045 0.000 0.956 32 K CB -0.148 32.335 32.500 -0.029 0.000 0.735 32 K HN -0.045 8.033 8.250 -0.055 0.139 0.451 33 Q N -1.865 117.926 119.800 -0.015 0.000 2.167 33 Q HA -0.278 4.059 4.340 -0.005 0.000 0.202 33 Q C 1.476 177.469 176.000 -0.011 0.000 0.970 33 Q CA 2.507 58.305 55.803 -0.008 0.000 0.855 33 Q CB 0.178 28.914 28.738 -0.004 0.000 0.911 33 Q HN -0.479 7.781 8.270 -0.016 0.000 0.438 34 M N -1.845 117.745 119.600 -0.017 0.000 2.175 34 M HA -0.178 4.295 4.480 -0.012 0.000 0.264 34 M C 0.687 176.977 176.300 -0.017 0.000 1.063 34 M CA 1.613 56.903 55.300 -0.016 0.000 1.119 34 M CB 0.203 32.791 32.600 -0.020 0.000 1.377 34 M HN -0.322 7.933 8.290 -0.021 0.023 0.415 35 E N 0.000 120.187 120.200 -0.021 0.000 0.000 35 E HA 0.000 4.338 4.350 -0.019 0.000 0.000 35 E CA 0.000 56.388 56.400 -0.019 0.000 0.000 35 E CB 0.000 29.685 29.700 -0.025 0.000 0.000 35 E HN 0.000 8.257 8.360 -0.026 0.088 0.000