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 2uvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVEINVKcSG SPQcLKPcKD AGMRFGKcMN RKcHcTPK 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 3.997 3.960 0.062 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 V N 0.954 120.853 119.914 -0.025 0.000 2.304 2 V HA 0.426 4.544 4.120 -0.003 0.000 0.262 2 V C -1.900 174.179 176.094 -0.024 0.000 1.061 2 V CA -1.898 60.379 62.300 -0.038 0.000 0.872 2 V CB -0.007 31.770 31.823 -0.077 0.000 1.077 2 V HN -0.035 8.119 8.190 -0.061 0.000 0.480 3 E N 5.158 125.412 120.200 0.089 0.000 2.412 3 E HA 0.256 4.801 4.350 0.228 -0.058 0.279 3 E C -1.831 174.829 176.600 0.100 0.000 0.984 3 E CA -1.319 55.199 56.400 0.196 0.000 0.788 3 E CB 3.749 33.640 29.700 0.319 0.000 1.277 3 E HN -0.403 7.970 8.360 0.063 0.025 0.455 4 I N -5.054 115.568 120.570 0.086 0.000 2.769 4 I HA 0.417 4.613 4.170 0.045 0.000 0.298 4 I C -2.006 174.135 176.117 0.040 0.000 1.128 4 I CA -2.811 58.519 61.300 0.051 0.000 1.031 4 I CB 4.115 42.138 38.000 0.039 0.000 1.235 4 I HN -0.115 8.040 8.210 0.105 0.118 0.423 5 N N 3.886 122.602 118.700 0.027 0.000 2.402 5 N HA 0.004 4.754 4.740 0.017 0.000 0.252 5 N C -1.567 173.952 175.510 0.015 0.000 1.118 5 N CA -0.600 52.461 53.050 0.018 0.000 0.945 5 N CB -0.490 38.005 38.487 0.012 0.000 1.147 5 N HN 0.311 8.706 8.380 0.025 0.000 0.495 6 V N 3.377 123.300 119.914 0.015 0.000 2.971 6 V HA 0.087 4.213 4.120 0.010 0.000 0.309 6 V C -1.346 174.753 176.094 0.008 0.000 1.130 6 V CA -1.708 60.600 62.300 0.012 0.000 0.964 6 V CB 4.134 35.967 31.823 0.017 0.000 1.029 6 V HN -0.392 7.807 8.190 0.015 0.000 0.427 7 K N 4.762 125.166 120.400 0.006 0.000 2.338 7 K HA 0.048 4.369 4.320 0.001 0.000 0.290 7 K C -0.727 175.875 176.600 0.004 0.000 1.069 7 K CA -0.190 56.099 56.287 0.003 0.000 0.941 7 K CB -0.531 31.971 32.500 0.002 0.000 1.023 7 K HN 0.182 8.435 8.250 0.006 0.000 0.477 8 c N 1.951 120.553 118.600 0.003 0.000 2.779 8 c HA 0.385 4.958 4.570 0.005 0.000 0.314 8 c C -2.057 172.034 174.090 0.001 0.000 1.231 8 c CA -2.313 54.018 56.329 0.004 0.000 1.652 8 c CB 2.211 44.726 42.510 0.008 0.000 2.198 8 c HN -0.037 8.193 8.230 0.000 0.000 0.483 9 S N 2.986 118.687 115.700 0.002 0.000 2.619 9 S HA 0.162 4.632 4.470 -0.000 0.000 0.280 9 S C -0.518 174.084 174.600 0.003 0.000 1.150 9 S CA -0.012 58.189 58.200 0.001 0.000 0.978 9 S CB 1.394 64.594 63.200 0.000 0.000 1.041 9 S HN 0.176 8.489 8.310 0.004 0.000 0.485 10 G N 3.891 112.693 108.800 0.003 0.000 2.916 10 G HA2 -0.320 3.642 3.960 0.005 0.000 0.533 10 G HA3 -0.320 3.643 3.960 0.006 0.000 0.533 10 G C 0.337 175.243 174.900 0.010 0.000 1.516 10 G CA -0.408 44.696 45.100 0.006 0.000 0.944 10 G HN 0.075 8.366 8.290 0.002 0.000 0.555 11 S N 0.036 115.744 115.700 0.013 0.000 2.355 11 S HA -0.176 4.310 4.470 0.026 0.000 0.222 11 S C 0.593 175.201 174.600 0.014 0.000 1.031 11 S CA 2.849 61.061 58.200 0.020 0.000 0.993 11 S CB -1.093 62.122 63.200 0.025 0.000 0.859 11 S HN 0.219 8.536 8.310 0.012 0.000 0.453 12 P HA -0.073 4.343 4.420 -0.007 0.000 0.220 12 P C 1.313 178.612 177.300 -0.001 0.000 1.148 12 P CA 2.199 65.297 63.100 -0.002 0.000 0.803 12 P CB -0.214 31.483 31.700 -0.006 0.000 0.782 13 Q N -2.325 117.477 119.800 0.003 0.000 2.170 13 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 13 Q C 1.661 177.665 176.000 0.007 0.000 0.976 13 Q CA 2.483 58.288 55.803 0.003 0.000 0.858 13 Q CB -0.971 27.770 28.738 0.004 0.000 0.907 13 Q HN 0.001 8.245 8.270 0.004 0.028 0.433 14 c N -0.042 118.565 118.600 0.013 0.000 2.495 14 c HA -0.014 4.568 4.570 0.019 0.000 0.275 14 c C 1.839 175.939 174.090 0.016 0.000 1.392 14 c CA 0.782 57.123 56.329 0.021 0.000 1.766 14 c CB -0.750 41.782 42.510 0.036 0.000 1.933 14 c HN -0.434 7.788 8.230 0.013 0.016 0.519 15 L N 0.599 121.826 121.223 0.006 0.000 2.131 15 L HA -0.489 3.846 4.340 -0.008 0.000 0.210 15 L C 2.123 178.986 176.870 -0.011 0.000 1.092 15 L CA 3.027 57.862 54.840 -0.009 0.000 0.759 15 L CB -0.379 41.666 42.059 -0.024 0.000 0.903 15 L HN -0.349 7.748 8.230 0.006 0.137 0.435 16 K N -1.063 119.333 120.400 -0.006 0.000 2.001 16 K HA -0.151 4.163 4.320 -0.011 0.000 0.208 16 K C -1.059 175.540 176.600 -0.002 0.000 1.048 16 K CA 5.482 61.765 56.287 -0.006 0.000 0.932 16 K CB -1.978 30.519 32.500 -0.004 0.000 0.715 16 K HN -0.689 7.539 8.250 -0.003 0.020 0.437 17 P HA -0.200 4.224 4.420 0.006 0.000 0.216 17 P C 1.616 178.920 177.300 0.008 0.000 1.150 17 P CA 2.385 65.489 63.100 0.008 0.000 0.837 17 P CB -0.398 31.310 31.700 0.013 0.000 0.786 18 c N -3.218 115.387 118.600 0.009 0.000 2.446 18 c HA -0.208 4.371 4.570 0.014 0.000 0.279 18 c C 1.863 175.952 174.090 -0.001 0.000 1.366 18 c CA 2.649 58.984 56.329 0.009 0.000 1.763 18 c CB -1.643 40.877 42.510 0.015 0.000 1.929 18 c HN -0.386 7.840 8.230 0.010 0.010 0.509 19 K N 1.114 121.509 120.400 -0.008 0.000 2.002 19 K HA -0.304 4.004 4.320 -0.021 0.000 0.209 19 K C 2.449 179.044 176.600 -0.008 0.000 1.048 19 K CA 3.648 59.926 56.287 -0.015 0.000 0.930 19 K CB -0.427 32.062 32.500 -0.018 0.000 0.714 19 K HN -0.530 7.566 8.250 -0.007 0.150 0.438 20 D N -0.685 119.713 120.400 -0.004 0.000 2.264 20 D HA -0.119 4.519 4.640 -0.003 0.000 0.208 20 D C 1.065 177.365 176.300 0.001 0.000 0.966 20 D CA 2.044 56.043 54.000 -0.002 0.000 0.864 20 D CB -0.221 40.579 40.800 -0.000 0.000 0.933 20 D HN -0.583 7.785 8.370 -0.003 0.000 0.499 21 A N -2.666 120.155 122.820 0.003 0.000 2.206 21 A HA 0.009 4.333 4.320 0.006 0.000 0.211 21 A C 0.468 178.055 177.584 0.006 0.000 1.158 21 A CA 0.239 52.280 52.037 0.006 0.000 0.761 21 A CB 0.090 19.096 19.000 0.010 0.000 0.801 21 A HN -0.548 7.458 8.150 0.003 0.146 0.473 22 G N -2.318 106.484 108.800 0.003 0.000 2.153 22 G HA2 -0.369 3.594 3.960 0.004 0.000 0.252 22 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.252 22 G C -0.468 174.437 174.900 0.009 0.000 0.994 22 G CA 0.467 45.569 45.100 0.003 0.000 0.698 22 G HN -0.412 7.703 8.290 -0.000 0.175 0.521 23 M N -0.611 118.996 119.600 0.012 0.000 2.823 23 M HA 0.436 4.934 4.480 0.031 0.000 0.282 23 M C -1.445 174.871 176.300 0.028 0.000 1.177 23 M CA -1.219 54.097 55.300 0.027 0.000 0.871 23 M CB 2.255 34.873 32.600 0.031 0.000 1.595 23 M HN -0.904 7.350 8.290 0.008 0.041 0.524 24 R N -2.088 118.457 120.500 0.075 0.000 2.807 24 R HA 0.337 4.649 4.340 -0.047 0.000 0.276 24 R C -1.291 175.146 176.300 0.228 0.000 0.979 24 R CA -0.944 55.202 56.100 0.078 0.000 0.928 24 R CB 2.919 33.316 30.300 0.162 0.000 1.191 24 R HN -0.034 8.296 8.270 0.101 0.000 0.471 25 F N -4.001 115.946 119.950 -0.005 0.000 2.032 25 F HA -0.370 4.158 4.527 0.002 0.000 0.397 25 F C -0.460 175.338 175.800 -0.003 0.000 1.124 25 F CA 0.676 58.674 58.000 -0.004 0.000 1.255 25 F CB 0.064 39.058 39.000 -0.009 0.000 2.708 25 F HN 0.343 8.413 8.300 -0.382 0.000 0.638 26 G N -0.645 108.270 108.800 0.192 0.000 2.489 26 G HA2 0.396 4.455 3.960 0.101 0.000 0.305 26 G HA3 0.396 4.440 3.960 0.109 -0.019 0.305 26 G C -2.611 172.375 174.900 0.143 0.000 1.311 26 G CA -0.001 45.176 45.100 0.130 0.000 0.813 26 G HN -0.157 8.265 8.290 0.220 0.000 0.480 27 K N -2.827 117.675 120.400 0.171 0.000 2.308 27 K HA 0.366 4.754 4.320 0.113 0.000 0.268 27 K C -1.752 174.912 176.600 0.107 0.000 0.992 27 K CA -0.733 55.648 56.287 0.157 0.000 0.836 27 K CB 4.102 36.742 32.500 0.235 0.000 1.507 27 K HN 0.391 8.641 8.250 0.189 0.114 0.394 28 c N -1.684 116.940 118.600 0.041 0.000 3.161 28 c HA 0.537 5.114 4.570 0.013 0.000 0.330 28 c C -1.827 172.225 174.090 -0.063 0.000 1.396 28 c CA -1.408 54.921 56.329 -0.001 0.000 1.536 28 c CB 3.120 45.633 42.510 0.005 0.000 1.978 28 c HN 0.216 8.467 8.230 0.035 0.000 0.454 29 M N 0.140 119.706 119.600 -0.055 0.000 2.562 29 M HA 0.215 4.649 4.480 -0.076 0.000 0.281 29 M C -0.206 176.070 176.300 -0.041 0.000 1.195 29 M CA -0.956 54.301 55.300 -0.072 0.000 0.888 29 M CB 3.130 35.663 32.600 -0.112 0.000 1.731 29 M HN 0.505 8.776 8.290 -0.031 0.000 0.493 30 N N 3.436 122.114 118.700 -0.037 0.000 2.144 30 N HA -0.320 4.408 4.740 -0.019 0.000 0.195 30 N C -0.350 175.149 175.510 -0.018 0.000 1.006 30 N CA 2.790 55.826 53.050 -0.024 0.000 0.880 30 N CB 0.171 38.645 38.487 -0.022 0.000 1.018 30 N HN 0.408 8.761 8.380 -0.044 0.000 0.443 31 R N -6.534 113.953 120.500 -0.021 0.000 2.486 31 R HA 0.187 4.521 4.340 -0.010 0.000 0.388 31 R C -2.037 174.255 176.300 -0.013 0.000 0.810 31 R CA -0.619 55.473 56.100 -0.013 0.000 1.057 31 R CB 1.321 31.614 30.300 -0.010 0.000 1.670 31 R HN -0.059 8.166 8.270 -0.029 0.027 0.551 32 K N -1.171 119.216 120.400 -0.021 0.000 2.480 32 K HA 0.309 4.628 4.320 -0.003 0.000 0.258 32 K C -2.775 173.818 176.600 -0.012 0.000 0.990 32 K CA -1.157 55.120 56.287 -0.016 0.000 0.857 32 K CB 4.429 36.912 32.500 -0.028 0.000 1.384 32 K HN -0.555 7.542 8.250 -0.030 0.135 0.446 33 c N -1.779 116.833 118.600 0.020 0.000 2.399 33 c HA 0.288 4.883 4.570 0.040 0.000 0.348 33 c C -0.710 173.464 174.090 0.140 0.000 1.183 33 c CA -1.165 55.197 56.329 0.055 0.000 2.023 33 c CB 2.307 44.850 42.510 0.056 0.000 2.361 33 c HN 0.405 8.651 8.230 0.028 0.000 0.521 34 H N 2.659 121.740 119.070 0.019 0.000 2.658 34 H HA 0.286 4.854 4.556 0.020 0.000 0.337 34 H C -1.368 173.980 175.328 0.033 0.000 1.009 34 H CA -0.884 55.178 56.048 0.024 0.000 1.231 34 H CB 3.121 32.898 29.762 0.025 0.000 1.508 34 H HN 0.084 8.469 8.280 0.176 0.000 0.517 35 c N 6.544 125.166 118.600 0.036 0.000 2.561 35 c HA 0.391 4.989 4.570 0.046 0.000 0.319 35 c C -1.103 172.961 174.090 -0.044 0.000 1.198 35 c CA -1.118 55.219 56.329 0.014 0.000 1.665 35 c CB 3.239 45.765 42.510 0.026 0.000 2.258 35 c HN 0.330 8.568 8.230 0.013 0.000 0.493 36 T N 6.364 120.923 114.554 0.007 0.000 2.864 36 T HA 0.430 4.743 4.350 -0.062 0.000 0.310 36 T C -2.368 172.349 174.700 0.029 0.000 1.040 36 T CA -2.184 59.910 62.100 -0.009 0.000 0.977 36 T CB 0.331 69.198 68.868 -0.001 0.000 0.976 36 T HN 0.286 8.561 8.240 0.058 0.000 0.459 37 P HA 0.139 4.578 4.420 0.031 0.000 0.277 37 P C -0.427 176.880 177.300 0.012 0.000 1.240 37 P CA -1.346 61.763 63.100 0.015 0.000 0.798 37 P CB 0.814 32.515 31.700 0.002 0.000 0.979 38 K N 0.000 120.414 120.400 0.023 0.000 0.000 38 K HA 0.000 4.333 4.320 0.022 0.000 0.000 38 K CA 0.000 56.297 56.287 0.016 0.000 0.000 38 K CB 0.000 32.513 32.500 0.021 0.000 0.000 38 K HN 0.000 8.268 8.250 0.029 0.000 0.000