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 2kef_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTHFPIcIFC cGCcHRSKcG MccKT 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 D HA 0.000 4.676 4.640 0.059 0.000 0.175 1 D C 0.000 176.347 176.300 0.078 0.000 2.045 1 D CA 0.000 54.036 54.000 0.060 0.000 0.868 1 D CB 0.000 40.834 40.800 0.056 0.000 0.688 2 T N -0.122 114.489 114.554 0.095 0.000 2.906 2 T HA 0.301 4.729 4.350 0.130 0.000 0.295 2 T C -0.916 173.838 174.700 0.090 0.000 1.061 2 T CA -0.445 61.724 62.100 0.116 0.000 1.000 2 T CB 1.035 69.963 68.868 0.100 0.000 1.103 2 T HN -0.012 8.289 8.240 0.101 0.000 0.486 3 H N 2.989 121.960 119.070 -0.165 0.000 2.581 3 H HA -0.004 4.110 4.556 -0.737 0.000 0.369 3 H C -1.236 173.930 175.328 -0.270 0.000 1.351 3 H CA -0.111 55.691 56.048 -0.409 0.000 1.434 3 H CB 1.415 30.998 29.762 -0.298 0.000 1.558 3 H HN -0.056 8.354 8.280 0.217 0.000 0.608 4 F N -4.074 115.939 119.950 0.104 0.000 2.645 4 F HA 0.367 4.930 4.527 0.059 0.000 0.310 4 F C -2.270 173.557 175.800 0.044 0.000 1.102 4 F CA -3.081 54.952 58.000 0.054 0.000 0.952 4 F CB -0.465 38.547 39.000 0.020 0.000 1.326 4 F HN -0.137 7.611 8.300 -0.920 0.000 0.456 5 P HA 0.482 5.078 4.420 0.293 0.000 0.274 5 P C -2.347 175.051 177.300 0.164 0.000 1.260 5 P CA -0.726 62.512 63.100 0.230 0.000 0.793 5 P CB 1.581 33.356 31.700 0.124 0.000 1.048 6 I N -7.048 113.597 120.570 0.125 0.000 2.918 6 I HA 0.182 4.394 4.170 0.069 0.000 0.301 6 I C -1.823 174.324 176.117 0.051 0.000 1.312 6 I CA -1.229 60.122 61.300 0.085 0.000 1.007 6 I CB 3.939 42.000 38.000 0.101 0.000 1.281 6 I HN -0.259 8.021 8.210 0.116 0.000 0.440 7 c N 5.144 123.762 118.600 0.030 0.000 2.281 7 c HA 0.870 5.655 4.570 -0.006 -0.218 0.325 7 c C -0.528 173.566 174.090 0.007 0.000 1.282 7 c CA -1.280 55.051 56.329 0.003 0.000 1.640 7 c CB -1.037 41.466 42.510 -0.011 0.000 2.288 7 c HN 0.274 8.524 8.230 0.032 0.000 0.507 8 I N 0.521 121.086 120.570 -0.008 0.000 3.298 8 I HA 0.426 4.626 4.170 0.050 0.000 0.315 8 I C -2.522 173.589 176.117 -0.010 0.000 1.293 8 I CA -1.929 59.389 61.300 0.030 0.000 0.926 8 I CB 2.642 40.686 38.000 0.074 0.000 1.321 8 I HN 0.558 8.751 8.210 -0.028 0.000 0.487 9 F N 1.896 121.857 119.950 0.018 0.000 2.370 9 F HA 0.543 5.249 4.527 0.016 -0.169 0.324 9 F C 0.303 176.112 175.800 0.015 0.000 1.116 9 F CA -0.296 57.713 58.000 0.016 0.000 1.123 9 F CB 1.523 40.531 39.000 0.013 0.000 1.238 9 F HN -0.071 8.399 8.300 0.283 0.000 0.536 10 C N -0.791 118.674 119.300 0.274 0.000 3.247 10 C HA 0.264 4.813 4.460 0.148 0.000 0.375 10 C C -2.095 172.983 174.990 0.146 0.000 1.102 10 C CA -1.480 57.632 59.018 0.156 0.000 1.227 10 C CB 1.207 28.992 27.740 0.075 0.000 1.586 10 C HN 0.774 9.215 8.230 0.352 0.000 0.544 11 c N 3.081 121.741 118.600 0.099 0.000 2.116 11 c HA 0.082 4.800 4.570 0.093 -0.092 0.367 11 c C 0.536 174.649 174.090 0.038 0.000 1.039 11 c CA 0.694 57.066 56.329 0.072 0.000 1.465 11 c CB -2.767 39.773 42.510 0.050 0.000 1.783 11 c HN 0.612 8.892 8.230 0.083 0.000 0.470 12 G N 5.332 114.150 108.800 0.030 0.000 2.462 12 G HA2 -0.173 3.784 3.960 -0.015 0.000 0.124 12 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.124 12 G C -1.434 173.465 174.900 -0.002 0.000 1.062 12 G CA -0.117 44.983 45.100 0.001 0.000 0.764 12 G HN 0.175 8.492 8.290 0.045 0.000 0.485 13 C N -2.528 116.776 119.300 0.006 0.000 3.080 13 C HA 0.531 4.991 4.460 0.000 0.000 0.307 13 C C -0.771 174.228 174.990 0.015 0.000 1.311 13 C CA -1.971 57.050 59.018 0.005 0.000 1.533 13 C CB 1.186 28.929 27.740 0.005 0.000 1.970 13 C HN -0.668 7.571 8.230 0.015 0.000 0.467 14 c N 0.316 118.929 118.600 0.021 0.000 3.603 14 c HA -0.260 4.338 4.570 0.048 0.000 0.279 14 c C -0.686 173.476 174.090 0.120 0.000 1.436 14 c CA 0.062 56.418 56.329 0.045 0.000 2.054 14 c CB -3.073 39.443 42.510 0.010 0.000 1.341 14 c HN 0.166 8.404 8.230 0.013 0.000 0.608 15 H N -2.326 116.738 119.070 -0.009 0.000 2.847 15 H HA -0.229 4.326 4.556 -0.002 0.000 0.336 15 H C -1.468 173.859 175.328 -0.001 0.000 1.221 15 H CA 0.933 56.978 56.048 -0.004 0.000 1.162 15 H CB -0.295 29.464 29.762 -0.006 0.000 1.566 15 H HN 0.014 8.329 8.280 0.071 0.008 0.430 16 R N 1.737 122.240 120.500 0.005 0.000 2.928 16 R HA 0.047 4.417 4.340 0.051 0.000 0.248 16 R C -0.847 175.453 176.300 0.001 0.000 1.796 16 R CA -0.390 55.727 56.100 0.028 0.000 1.477 16 R CB 1.142 31.471 30.300 0.048 0.000 1.484 16 R HN 0.068 8.317 8.270 -0.035 0.000 0.623 17 S N 2.590 118.269 115.700 -0.035 0.000 2.359 17 S HA -0.353 4.096 4.470 -0.035 0.000 0.223 17 S C 1.048 175.653 174.600 0.009 0.000 1.039 17 S CA 2.796 60.979 58.200 -0.028 0.000 1.042 17 S CB 0.217 63.391 63.200 -0.043 0.000 0.915 17 S HN 0.025 8.295 8.310 -0.067 0.000 0.439 18 K N -0.663 119.751 120.400 0.023 0.000 1.970 18 K HA -0.159 4.177 4.320 0.026 0.000 0.225 18 K C -0.870 175.768 176.600 0.064 0.000 1.045 18 K CA 1.840 58.150 56.287 0.039 0.000 1.002 18 K CB 0.422 32.950 32.500 0.047 0.000 0.743 18 K HN -0.327 7.935 8.250 0.020 0.000 0.445 19 c N -2.414 116.251 118.600 0.109 0.000 3.224 19 c HA 0.116 4.981 4.570 0.171 -0.193 0.433 19 c C -1.733 172.561 174.090 0.340 0.000 0.960 19 c CA -0.525 55.921 56.329 0.194 0.000 1.253 19 c CB 0.807 43.407 42.510 0.150 0.000 1.640 19 c HN -0.374 7.919 8.230 0.106 0.000 0.591 20 G N 4.003 112.958 108.800 0.257 0.000 2.725 20 G HA2 0.473 4.539 3.960 0.176 0.000 0.288 20 G HA3 0.473 4.410 3.960 -0.038 0.000 0.288 20 G C -3.517 171.039 174.900 -0.573 0.000 1.399 20 G CA -0.678 44.415 45.100 -0.012 0.000 0.859 20 G HN 0.703 9.105 8.290 0.187 0.000 0.479 21 M N 0.861 119.860 119.600 -1.001 0.000 2.205 21 M HA 0.754 4.982 4.480 -0.747 -0.196 0.344 21 M C -1.301 174.777 176.300 -0.369 0.000 1.085 21 M CA -0.859 53.906 55.300 -0.891 0.000 1.001 21 M CB 1.538 33.449 32.600 -1.147 0.000 1.626 21 M HN 0.047 7.864 8.290 -0.788 0.000 0.442 22 c N 5.181 123.651 118.600 -0.218 0.000 3.291 22 c HA 0.424 4.926 4.570 -0.113 0.000 0.316 22 c C -1.934 172.117 174.090 -0.064 0.000 1.391 22 c CA -0.518 55.743 56.329 -0.114 0.000 1.394 22 c CB 3.897 46.361 42.510 -0.076 0.000 1.744 22 c HN 0.792 8.900 8.230 -0.203 0.000 0.461 23 c N 0.661 119.239 118.600 -0.036 0.000 2.366 23 c HA 0.481 5.266 4.570 -0.002 -0.217 0.345 23 c C 1.292 175.384 174.090 0.003 0.000 1.209 23 c CA -1.361 54.963 56.329 -0.008 0.000 2.050 23 c CB 1.379 43.889 42.510 -0.001 0.000 2.359 23 c HN 0.294 8.502 8.230 -0.037 0.000 0.527 24 K N 3.111 123.524 120.400 0.022 0.000 2.360 24 K HA -0.276 4.048 4.320 0.005 0.000 0.201 24 K C 0.124 176.732 176.600 0.015 0.000 1.046 24 K CA 1.426 57.724 56.287 0.019 0.000 0.945 24 K CB 0.009 32.533 32.500 0.040 0.000 0.750 24 K HN 0.515 8.682 8.250 0.036 0.105 0.464 25 T N 0.000 114.567 114.554 0.022 0.000 0.000 25 T HA 0.000 4.364 4.350 0.024 0.000 0.000 25 T CA 0.000 62.111 62.100 0.019 0.000 0.000 25 T CB 0.000 68.872 68.868 0.007 0.000 0.000 25 T HN 0.000 8.197 8.240 0.026 0.058 0.000