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 3kni_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKcKVIRRHG RVYVIcENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.014 0.000 0.988 2 K CA 0.000 56.304 56.287 0.029 0.000 0.838 2 K CB 0.000 32.518 32.500 0.029 0.000 1.064 3 V N 3.502 123.416 119.914 0.001 0.000 2.588 3 V HA 0.670 4.790 4.120 0.000 0.000 0.304 3 V C -0.574 175.510 176.094 -0.017 0.000 1.042 3 V CA -0.598 61.691 62.300 -0.018 0.000 0.877 3 V CB 1.961 33.773 31.823 -0.019 0.000 0.996 3 V HN 0.410 nan 8.190 nan 0.000 0.425 4 R N 3.508 123.992 120.500 -0.027 0.000 2.829 4 R HA 0.599 4.939 4.340 0.000 0.000 0.283 4 R C 0.124 176.407 176.300 -0.029 0.000 1.013 4 R CA -0.116 55.971 56.100 -0.022 0.000 0.848 4 R CB 1.036 31.329 30.300 -0.012 0.000 1.291 4 R HN 0.595 nan 8.270 nan 0.000 0.496 5 A N 0.695 123.501 122.820 -0.023 0.000 1.968 5 A HA 0.046 4.366 4.320 0.000 0.000 0.217 5 A C 0.937 178.508 177.584 -0.021 0.000 1.169 5 A CA 1.560 53.584 52.037 -0.023 0.000 0.638 5 A CB -0.170 18.820 19.000 -0.017 0.000 0.812 5 A HN 0.517 nan 8.150 nan 0.000 0.446 6 S N 0.446 116.136 115.700 -0.016 0.000 2.528 6 S HA 0.513 4.983 4.470 0.000 0.000 0.303 6 S C -0.876 173.717 174.600 -0.012 0.000 1.123 6 S CA -0.518 57.674 58.200 -0.013 0.000 1.138 6 S CB 0.212 63.407 63.200 -0.009 0.000 0.984 6 S HN 0.153 nan 8.310 nan 0.000 0.474 7 V N 6.465 126.369 119.914 -0.016 0.000 2.394 7 V HA 0.584 4.704 4.120 0.000 0.000 0.282 7 V C 0.162 176.251 176.094 -0.009 0.000 1.031 7 V CA -0.529 61.764 62.300 -0.012 0.000 0.881 7 V CB 1.393 33.203 31.823 -0.021 0.000 0.982 7 V HN 0.743 nan 8.190 nan 0.000 0.451 8 K N 3.160 123.556 120.400 -0.007 0.000 2.283 8 K HA 0.661 4.981 4.320 0.000 0.000 0.257 8 K C -0.758 175.829 176.600 -0.021 0.000 1.066 8 K CA -1.234 55.046 56.287 -0.012 0.000 0.891 8 K CB 2.373 34.865 32.500 -0.014 0.000 1.438 8 K HN 0.520 nan 8.250 nan 0.000 0.464 9 R N 0.441 120.920 120.500 -0.035 0.000 2.531 9 R HA 0.374 4.714 4.340 0.000 0.000 0.273 9 R C 0.680 176.925 176.300 -0.092 0.000 1.070 9 R CA -0.116 55.945 56.100 -0.065 0.000 1.112 9 R CB 0.494 30.760 30.300 -0.056 0.000 1.049 9 R HN 0.539 nan 8.270 nan 0.000 0.508 10 I N -0.379 120.083 120.570 -0.181 0.000 4.770 10 I HA 0.046 4.216 4.170 0.000 0.000 0.327 10 I C 0.303 176.264 176.117 -0.261 0.000 1.271 10 I CA 0.077 61.261 61.300 -0.194 0.000 1.320 10 I CB 0.723 38.601 38.000 -0.204 0.000 1.319 10 I HN 0.648 nan 8.210 nan 0.000 0.462 11 C N 0.426 119.502 119.300 -0.373 0.000 2.522 11 C HA 0.409 4.869 4.460 0.000 0.000 0.301 11 C C 1.287 176.198 174.990 -0.131 0.000 2.987 11 C CA 0.028 58.880 59.018 -0.276 0.000 1.903 11 C CB 0.217 27.714 27.740 -0.406 0.000 2.744 11 C HN 0.519 nan 8.230 nan 0.000 0.376 12 D N -1.375 118.975 120.400 -0.082 0.000 2.449 12 D HA 0.018 4.658 4.640 0.000 0.000 0.255 12 D C 0.499 176.778 176.300 -0.035 0.000 1.121 12 D CA 0.165 54.137 54.000 -0.046 0.000 0.830 12 D CB -0.415 40.371 40.800 -0.024 0.000 1.280 12 D HN 0.494 nan 8.370 nan 0.000 0.522 13 K N 0.524 120.903 120.400 -0.036 0.000 2.681 13 K HA 0.333 4.653 4.320 0.000 0.000 0.211 13 K C -0.281 176.310 176.600 -0.014 0.000 1.075 13 K CA -0.302 55.979 56.287 -0.010 0.000 1.141 13 K CB 0.459 32.970 32.500 0.019 0.000 0.896 13 K HN 0.120 nan 8.250 nan 0.000 0.470 14 c N 0.020 118.591 118.600 -0.048 0.000 2.123 14 c HA 0.512 5.082 4.570 0.000 0.000 0.304 14 c C -0.293 173.788 174.090 -0.016 0.000 2.981 14 c CA -0.645 55.659 56.329 -0.041 0.000 1.895 14 c CB 0.670 43.117 42.510 -0.106 0.000 2.561 14 c HN 0.441 nan 8.230 nan 0.000 0.336 15 K N -0.406 119.989 120.400 -0.009 0.000 2.632 15 K HA 0.208 4.528 4.320 0.000 0.000 0.308 15 K C -2.080 174.530 176.600 0.016 0.000 1.233 15 K CA -0.161 56.127 56.287 0.002 0.000 1.122 15 K CB 0.141 32.644 32.500 0.005 0.000 1.414 15 K HN 0.372 nan 8.250 nan 0.000 0.436 16 V N 5.686 125.609 119.914 0.016 0.000 2.488 16 V HA 0.404 4.524 4.120 0.000 0.000 0.277 16 V C 0.296 176.414 176.094 0.040 0.000 1.046 16 V CA -0.273 62.044 62.300 0.029 0.000 0.986 16 V CB 1.001 32.835 31.823 0.019 0.000 0.989 16 V HN 0.525 nan 8.190 nan 0.000 0.475 17 I N 5.257 125.866 120.570 0.066 0.000 2.689 17 I HA 0.527 4.697 4.170 0.000 0.000 0.299 17 I C -0.062 176.123 176.117 0.113 0.000 1.059 17 I CA -0.769 60.575 61.300 0.074 0.000 1.055 17 I CB 2.235 40.269 38.000 0.057 0.000 1.243 17 I HN 0.619 nan 8.210 nan 0.000 0.425 18 R N 6.323 126.882 120.500 0.100 0.000 2.320 18 R HA 0.619 4.959 4.340 0.000 0.000 0.319 18 R C -1.159 175.235 176.300 0.156 0.000 0.969 18 R CA -0.584 55.588 56.100 0.119 0.000 0.857 18 R CB 0.816 31.163 30.300 0.078 0.000 1.160 18 R HN 0.737 nan 8.270 nan 0.000 0.491 19 R N 2.605 123.249 120.500 0.240 0.000 2.538 19 R HA 0.371 4.711 4.340 0.000 0.000 0.292 19 R C -1.177 175.418 176.300 0.492 0.000 1.008 19 R CA -0.988 55.309 56.100 0.329 0.000 0.896 19 R CB 0.952 31.319 30.300 0.111 0.000 1.187 19 R HN 0.695 nan 8.270 nan 0.000 0.440 20 H N 1.522 120.661 119.070 0.115 0.000 2.880 20 H HA -0.124 4.432 4.556 0.000 0.000 0.304 20 H C 1.264 176.635 175.328 0.072 0.000 1.259 20 H CA 1.118 57.224 56.048 0.097 0.000 1.153 20 H CB -1.901 27.942 29.762 0.134 0.000 1.395 20 H HN 1.284 nan 8.280 nan 0.000 0.420 21 G N -1.181 107.714 108.800 0.159 0.000 2.270 21 G HA2 -0.416 3.544 3.960 0.000 0.000 0.268 21 G HA3 -0.416 3.544 3.960 0.000 0.000 0.268 21 G C 0.748 175.679 174.900 0.053 0.000 0.982 21 G CA 0.920 46.070 45.100 0.083 0.000 0.628 21 G HN 0.717 nan 8.290 nan 0.000 0.544 22 R N -0.761 119.776 120.500 0.062 0.000 2.810 22 R HA 0.678 5.018 4.340 0.000 0.000 0.245 22 R C -0.322 175.931 176.300 -0.079 0.000 1.168 22 R CA -0.189 55.867 56.100 -0.074 0.000 1.096 22 R CB 1.752 31.919 30.300 -0.222 0.000 1.259 22 R HN 0.471 nan 8.270 nan 0.000 0.518 23 V N 0.085 119.877 119.914 -0.203 0.000 2.409 23 V HA 0.434 4.554 4.120 0.000 0.000 0.290 23 V C -1.201 174.799 176.094 -0.158 0.000 1.017 23 V CA -1.068 61.179 62.300 -0.089 0.000 0.841 23 V CB 0.426 32.226 31.823 -0.039 0.000 1.003 23 V HN 0.542 nan 8.190 nan 0.000 0.426 24 Y N 2.832 123.120 120.300 -0.021 0.000 2.545 24 Y HA 0.840 5.390 4.550 0.000 0.000 0.324 24 Y C 0.233 176.125 175.900 -0.013 0.000 1.220 24 Y CA -1.609 56.478 58.100 -0.021 0.000 1.290 24 Y CB 1.796 40.233 38.460 -0.038 0.000 1.355 24 Y HN 0.415 nan 8.280 nan 0.000 0.516 25 V N 2.884 122.904 119.914 0.176 0.000 2.445 25 V HA 0.267 4.387 4.120 0.000 0.000 0.283 25 V C -0.733 175.409 176.094 0.080 0.000 1.014 25 V CA -0.670 61.686 62.300 0.092 0.000 0.852 25 V CB 0.611 32.468 31.823 0.055 0.000 1.021 25 V HN 0.454 nan 8.190 nan 0.000 0.435 26 I N 3.458 124.061 120.570 0.054 0.000 2.662 26 I HA 0.497 4.667 4.170 0.000 0.000 0.291 26 I C 0.541 176.686 176.117 0.047 0.000 1.046 26 I CA 0.655 61.979 61.300 0.039 0.000 1.361 26 I CB 1.052 39.057 38.000 0.008 0.000 1.429 26 I HN 0.638 nan 8.210 nan 0.000 0.558 27 c N 2.382 121.022 118.600 0.067 0.000 3.295 27 c HA 0.337 4.907 4.570 0.000 0.000 0.370 27 c C 1.598 175.741 174.090 0.088 0.000 1.974 27 c CA -0.340 56.048 56.329 0.099 0.000 1.282 27 c CB 1.764 44.415 42.510 0.235 0.000 2.380 27 c HN 0.863 nan 8.230 nan 0.000 0.443 28 E N 1.392 121.668 120.200 0.127 0.000 2.004 28 E HA -0.019 4.331 4.350 0.000 0.000 0.194 28 E C 0.360 176.994 176.600 0.057 0.000 0.981 28 E CA 0.868 57.319 56.400 0.084 0.000 0.842 28 E CB -0.574 29.188 29.700 0.103 0.000 0.796 28 E HN 0.843 nan 8.360 nan 0.000 0.477 29 N N 1.506 120.233 118.700 0.044 0.000 2.525 29 N HA 0.097 4.837 4.740 0.000 0.000 0.271 29 N C -1.982 173.505 175.510 -0.038 0.000 1.194 29 N CA -0.901 52.126 53.050 -0.038 0.000 0.964 29 N CB 1.028 39.436 38.487 -0.131 0.000 1.126 29 N HN -0.024 nan 8.380 nan 0.000 0.452 30 P HA -0.088 nan 4.420 nan 0.000 0.242 30 P C 0.619 177.894 177.300 -0.041 0.000 1.197 30 P CA 0.812 63.900 63.100 -0.019 0.000 0.765 30 P CB 0.218 31.907 31.700 -0.017 0.000 0.936 31 K N -0.318 120.009 120.400 -0.122 0.000 2.283 31 K HA -0.121 4.199 4.320 0.000 0.000 0.202 31 K C 1.678 178.194 176.600 -0.141 0.000 1.048 31 K CA 1.135 57.322 56.287 -0.166 0.000 0.948 31 K CB -0.369 31.973 32.500 -0.264 0.000 0.742 31 K HN 0.311 nan 8.250 nan 0.000 0.458 32 H N -0.915 118.161 119.070 0.009 0.000 2.547 32 H HA 0.089 4.645 4.556 0.000 0.000 0.272 32 H C 0.017 175.357 175.328 0.018 0.000 0.971 32 H CA -0.150 55.905 56.048 0.011 0.000 1.245 32 H CB 0.361 30.129 29.762 0.010 0.000 1.440 32 H HN -0.079 nan 8.280 nan 0.000 0.540 33 K N 2.676 123.155 120.400 0.132 0.000 2.404 33 K HA -0.111 4.209 4.320 0.000 0.000 0.271 33 K C -0.706 175.950 176.600 0.094 0.000 1.130 33 K CA 0.415 56.761 56.287 0.097 0.000 1.181 33 K CB 0.140 32.677 32.500 0.062 0.000 0.840 33 K HN 0.396 nan 8.250 nan 0.000 0.483 34 Q N 3.430 123.292 119.800 0.103 0.000 2.528 34 Q HA 0.570 4.910 4.340 0.000 0.000 0.289 34 Q C -1.014 175.032 176.000 0.077 0.000 1.091 34 Q CA -1.290 54.559 55.803 0.076 0.000 0.797 34 Q CB 2.211 30.977 28.738 0.047 0.000 1.466 34 Q HN 0.449 nan 8.270 nan 0.000 0.436 35 R N 0.326 120.815 120.500 -0.019 0.000 2.668 35 R HA 0.249 4.589 4.340 0.000 0.000 0.272 35 R C -1.579 174.621 176.300 -0.167 0.000 1.019 35 R CA -0.542 55.440 56.100 -0.198 0.000 0.894 35 R CB 2.476 32.576 30.300 -0.332 0.000 1.228 35 R HN 0.725 nan 8.270 nan 0.000 0.460 36 Q N 0.860 120.535 119.800 -0.208 0.000 2.293 36 Q HA 0.562 4.902 4.340 0.000 0.000 0.251 36 Q C -0.587 175.341 176.000 -0.120 0.000 0.930 36 Q CA 0.229 55.955 55.803 -0.129 0.000 0.893 36 Q CB 1.555 30.226 28.738 -0.112 0.000 1.215 36 Q HN 0.825 nan 8.270 nan 0.000 0.425 37 G N 0.000 108.755 108.800 -0.074 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925