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 1mmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGEcVRGRcP SGMccSQFGY cGKGPKYcGR 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 V HA 0.000 4.101 4.120 -0.031 0.000 0.244 1 V C 0.000 176.020 176.094 -0.123 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 1 V CB 0.000 31.790 31.823 -0.054 0.000 1.184 2 G N 1.012 109.711 108.800 -0.168 0.000 2.434 2 G HA2 -0.110 3.599 3.960 -0.418 0.000 0.214 2 G HA3 -0.110 3.738 3.960 -0.185 0.000 0.214 2 G C -1.343 173.335 174.900 -0.368 0.000 1.202 2 G CA 0.888 45.810 45.100 -0.297 0.000 0.788 2 G HN 0.434 8.661 8.290 -0.105 0.000 0.539 3 E N -3.064 117.085 120.200 -0.085 0.000 2.380 3 E HA 0.122 4.758 4.350 0.277 -0.120 0.281 3 E C -1.194 175.455 176.600 0.082 0.000 0.999 3 E CA -1.659 54.805 56.400 0.106 0.000 0.800 3 E CB 0.985 30.779 29.700 0.157 0.000 1.228 3 E HN -0.819 7.507 8.360 -0.057 0.000 0.436 4 c N 0.901 119.571 118.600 0.116 0.000 2.767 4 c HA -0.104 4.487 4.570 0.035 0.000 0.353 4 c C 0.257 174.371 174.090 0.041 0.000 1.376 4 c CA 1.847 58.212 56.329 0.061 0.000 2.284 4 c CB 1.416 43.962 42.510 0.060 0.000 2.535 4 c HN 0.656 8.997 8.230 0.185 0.000 0.745 5 V N 3.403 123.330 119.914 0.023 0.000 1.973 5 V HA -0.105 4.025 4.120 0.017 0.000 0.255 5 V C -0.804 175.302 176.094 0.019 0.000 1.605 5 V CA 0.466 62.775 62.300 0.016 0.000 1.542 5 V CB -1.736 30.090 31.823 0.006 0.000 1.504 5 V HN 0.463 8.565 8.190 0.017 0.098 0.505 6 R N 2.693 123.210 120.500 0.028 0.000 3.251 6 R HA -0.261 4.101 4.340 0.037 0.000 0.249 6 R C 0.230 176.545 176.300 0.024 0.000 0.949 6 R CA 0.166 56.283 56.100 0.028 0.000 0.645 6 R CB -2.805 27.508 30.300 0.021 0.000 1.065 6 R HN 0.153 8.359 8.270 0.035 0.085 0.452 7 G N -4.034 104.784 108.800 0.030 0.000 2.149 7 G HA2 -0.316 3.662 3.960 0.030 0.000 0.235 7 G HA3 -0.316 3.655 3.960 0.017 0.000 0.235 7 G C -1.339 173.568 174.900 0.012 0.000 1.018 7 G CA 0.089 45.202 45.100 0.022 0.000 0.728 7 G HN 0.359 8.674 8.290 0.042 0.000 0.508 8 R N -2.139 118.367 120.500 0.010 0.000 2.673 8 R HA 0.302 4.641 4.340 -0.002 0.000 0.281 8 R C -2.661 173.637 176.300 -0.003 0.000 0.991 8 R CA -1.580 54.520 56.100 0.001 0.000 0.896 8 R CB 3.202 33.502 30.300 -0.000 0.000 1.201 8 R HN -0.596 7.592 8.270 0.015 0.090 0.457 9 c N 0.948 119.540 118.600 -0.014 0.000 2.848 9 c HA 0.440 4.998 4.570 -0.020 0.000 0.317 9 c C -2.139 171.935 174.090 -0.026 0.000 1.260 9 c CA -2.428 53.886 56.329 -0.025 0.000 1.656 9 c CB 3.105 45.587 42.510 -0.047 0.000 2.174 9 c HN 0.733 8.954 8.230 -0.015 0.000 0.479 10 P HA 0.224 4.633 4.420 -0.019 0.000 0.279 10 P C -0.565 176.717 177.300 -0.029 0.000 1.276 10 P CA -0.581 62.505 63.100 -0.024 0.000 0.801 10 P CB 0.523 32.210 31.700 -0.023 0.000 1.127 11 S N -0.743 114.943 115.700 -0.022 0.000 3.425 11 S HA -0.404 4.056 4.470 -0.016 0.000 0.377 11 S C 0.537 175.123 174.600 -0.023 0.000 0.989 11 S CA 0.773 58.960 58.200 -0.021 0.000 1.183 11 S CB -0.699 62.489 63.200 -0.021 0.000 0.908 11 S HN 0.504 8.803 8.310 -0.018 0.000 0.472 12 G N -2.250 106.537 108.800 -0.022 0.000 2.421 12 G HA2 -0.513 3.434 3.960 -0.021 0.000 0.300 12 G HA3 -0.513 3.437 3.960 -0.017 0.000 0.300 12 G C -0.441 174.440 174.900 -0.032 0.000 0.974 12 G CA 0.567 45.654 45.100 -0.022 0.000 1.062 12 G HN 0.478 8.720 8.290 -0.020 0.036 0.514 13 M N -1.850 117.721 119.600 -0.048 0.000 2.233 13 M HA -0.102 4.336 4.480 -0.071 0.000 0.350 13 M C -0.469 175.787 176.300 -0.073 0.000 1.176 13 M CA 0.695 55.948 55.300 -0.077 0.000 1.150 13 M CB 0.635 33.165 32.600 -0.117 0.000 1.530 13 M HN 0.033 8.178 8.290 -0.045 0.118 0.459 14 c N 4.087 122.642 118.600 -0.074 0.000 2.514 14 c HA 0.037 4.593 4.570 -0.024 0.000 0.392 14 c C 0.076 174.145 174.090 -0.035 0.000 1.294 14 c CA 0.854 57.163 56.329 -0.034 0.000 1.957 14 c CB -0.254 42.261 42.510 0.008 0.000 2.541 14 c HN 0.082 8.165 8.230 -0.093 0.091 0.569 15 c N 6.629 125.226 118.600 -0.006 0.000 2.555 15 c HA 0.313 5.080 4.570 0.050 -0.166 0.385 15 c C 1.142 175.258 174.090 0.042 0.000 1.296 15 c CA -1.012 55.337 56.329 0.032 0.000 1.757 15 c CB -1.779 40.748 42.510 0.028 0.000 2.445 15 c HN 0.605 8.830 8.230 -0.009 0.000 0.571 16 S N 6.554 122.333 115.700 0.133 0.000 2.572 16 S HA -0.167 4.360 4.470 -0.009 -0.062 0.267 16 S C 1.817 176.273 174.600 -0.241 0.000 1.361 16 S CA 0.069 58.260 58.200 -0.014 0.000 1.009 16 S CB 0.816 64.089 63.200 0.123 0.000 0.888 16 S HN 0.606 8.954 8.310 0.255 0.114 0.553 17 Q N 1.906 121.368 119.800 -0.565 0.000 2.297 17 Q HA -0.253 3.921 4.340 -0.277 0.000 0.208 17 Q C 0.235 176.000 176.000 -0.391 0.000 0.981 17 Q CA 2.682 58.179 55.803 -0.510 0.000 0.876 17 Q CB -0.470 27.929 28.738 -0.564 0.000 0.921 17 Q HN 0.227 8.067 8.270 -0.717 0.000 0.446 18 F N -2.956 116.925 119.950 -0.115 0.000 2.765 18 F HA 0.220 4.607 4.527 -0.235 0.000 0.302 18 F C 0.353 176.001 175.800 -0.253 0.000 1.111 18 F CA -1.369 56.473 58.000 -0.264 0.000 1.359 18 F CB -1.070 37.654 39.000 -0.459 0.000 1.097 18 F HN -0.653 7.085 8.300 -0.905 0.018 0.577 19 G N -2.542 106.287 108.800 0.048 0.000 2.168 19 G HA2 -0.470 3.550 3.960 0.101 0.000 0.263 19 G HA3 -0.470 3.563 3.960 0.122 0.000 0.263 19 G C -1.025 174.086 174.900 0.353 0.000 0.977 19 G CA 0.915 46.099 45.100 0.139 0.000 0.659 19 G HN 0.019 8.121 8.290 -0.015 0.179 0.533 20 Y N -0.717 119.728 120.300 0.242 0.000 2.453 20 Y HA 0.306 4.955 4.550 0.165 0.000 0.344 20 Y C -1.381 174.660 175.900 0.235 0.000 1.323 20 Y CA -2.152 56.105 58.100 0.262 0.000 1.526 20 Y CB 1.011 39.700 38.460 0.383 0.000 1.603 20 Y HN -0.200 8.208 8.280 0.324 0.066 0.563 21 c N -3.476 115.265 118.600 0.234 0.000 3.239 21 c HA 0.904 5.524 4.570 -0.195 -0.167 0.329 21 c C -1.636 171.784 174.090 -1.116 0.000 1.252 21 c CA -1.924 54.234 56.329 -0.285 0.000 1.323 21 c CB 3.292 45.729 42.510 -0.122 0.000 1.663 21 c HN 0.148 8.564 8.230 0.310 0.000 0.487 22 G N 2.487 110.548 108.800 -1.230 0.000 2.429 22 G HA2 0.037 3.683 3.960 -0.523 0.000 0.300 22 G HA3 0.037 3.163 3.960 -1.389 0.000 0.300 22 G C -2.676 171.987 174.900 -0.395 0.000 1.598 22 G CA 0.621 45.145 45.100 -0.960 0.000 0.863 22 G HN 0.363 8.216 8.290 -0.729 0.000 0.614 23 K N 2.818 123.126 120.400 -0.154 0.000 2.480 23 K HA -0.065 4.228 4.320 -0.046 0.000 0.241 23 K C -0.746 175.876 176.600 0.038 0.000 1.261 23 K CA -0.208 56.053 56.287 -0.043 0.000 1.193 23 K CB -1.182 31.298 32.500 -0.035 0.000 1.598 23 K HN 0.313 8.473 8.250 -0.151 0.000 0.278 24 G N 1.081 109.948 108.800 0.111 0.000 2.523 24 G HA2 0.269 4.281 3.960 0.086 0.000 0.291 24 G HA3 0.269 4.320 3.960 0.152 0.000 0.291 24 G C -2.810 172.196 174.900 0.178 0.000 1.450 24 G CA -0.509 44.675 45.100 0.140 0.000 0.790 24 G HN -0.395 7.912 8.290 0.124 0.058 0.496 25 P HA -0.301 4.217 4.420 0.063 -0.061 0.218 25 P C 1.194 178.544 177.300 0.083 0.000 1.146 25 P CA 2.006 65.154 63.100 0.079 0.000 0.820 25 P CB 0.251 31.980 31.700 0.050 0.000 0.778 26 K N -2.597 117.862 120.400 0.098 0.000 2.089 26 K HA -0.285 4.041 4.320 0.011 0.000 0.210 26 K C 2.629 179.207 176.600 -0.038 0.000 1.048 26 K CA 3.513 59.807 56.287 0.011 0.000 0.926 26 K CB -0.351 32.123 32.500 -0.043 0.000 0.714 26 K HN 0.309 8.603 8.250 0.130 0.034 0.448 27 Y N -1.745 118.615 120.300 0.100 0.000 2.222 27 Y HA -0.122 4.505 4.550 0.129 0.000 0.290 27 Y C 2.403 178.256 175.900 -0.078 0.000 1.123 27 Y CA 2.978 61.112 58.100 0.058 0.000 1.120 27 Y CB 0.108 38.614 38.460 0.076 0.000 1.060 27 Y HN -0.225 8.215 8.280 0.429 0.098 0.508 28 c N -1.400 117.295 118.600 0.158 0.000 2.419 28 c HA -0.193 4.391 4.570 0.024 0.000 0.281 28 c C 1.343 175.426 174.090 -0.013 0.000 1.336 28 c CA 1.125 57.483 56.329 0.049 0.000 1.770 28 c CB -1.182 41.362 42.510 0.058 0.000 1.929 28 c HN -0.010 8.387 8.230 0.277 0.000 0.509 29 G N -0.453 108.341 108.800 -0.010 0.000 2.630 29 G HA2 -0.113 3.837 3.960 -0.016 0.000 0.236 29 G HA3 -0.113 3.902 3.960 -0.012 -0.062 0.236 29 G C -2.111 172.740 174.900 -0.080 0.000 1.248 29 G CA -0.006 45.077 45.100 -0.029 0.000 0.844 29 G HN -0.306 7.838 8.290 0.024 0.161 0.588 30 R N 0.000 120.463 120.500 -0.061 0.000 2.786 30 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 30 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 30 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 30 R HN 0.000 8.248 8.270 -0.036 0.000 0.535