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 3odv_1_B 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.950 174.900 0.084 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 V N 0.984 120.931 119.914 0.056 0.000 2.370 2 V HA 0.437 4.557 4.120 -0.001 0.000 0.283 2 V C 0.393 176.476 176.094 -0.019 0.000 1.023 2 V CA -0.539 61.775 62.300 0.023 0.000 0.857 2 V CB 1.252 33.069 31.823 -0.009 0.000 0.985 2 V HN 0.777 nan 8.190 nan 0.000 0.443 3 E N 5.034 125.194 120.200 -0.065 0.000 2.324 3 E HA 0.346 4.695 4.350 -0.001 0.000 0.271 3 E C -0.368 176.126 176.600 -0.177 0.000 1.028 3 E CA -0.274 55.946 56.400 -0.299 0.000 0.890 3 E CB 0.733 30.247 29.700 -0.309 0.000 1.004 3 E HN 0.726 nan 8.360 nan 0.000 0.431 4 I N 1.105 121.565 120.570 -0.184 0.000 2.982 4 I HA 0.420 4.589 4.170 -0.001 0.000 0.312 4 I C 0.096 176.153 176.117 -0.100 0.000 1.041 4 I CA -1.126 60.111 61.300 -0.105 0.000 1.053 4 I CB 1.518 39.476 38.000 -0.071 0.000 1.248 4 I HN 0.284 nan 8.210 nan 0.000 0.471 5 N N 2.431 121.094 118.700 -0.063 0.000 3.091 5 N HA 0.310 5.050 4.740 -0.001 0.000 0.301 5 N C -1.398 174.090 175.510 -0.038 0.000 1.325 5 N CA 0.004 53.026 53.050 -0.048 0.000 1.143 5 N CB -0.238 38.229 38.487 -0.033 0.000 1.450 5 N HN 0.477 nan 8.380 nan 0.000 0.542 6 V N 1.212 121.099 119.914 -0.044 0.000 2.577 6 V HA 0.314 4.434 4.120 -0.001 0.000 0.303 6 V C 0.049 176.129 176.094 -0.023 0.000 1.042 6 V CA -1.080 61.204 62.300 -0.027 0.000 0.872 6 V CB 2.017 33.827 31.823 -0.022 0.000 0.998 6 V HN 0.150 nan 8.190 nan 0.000 0.423 7 K N 3.086 123.480 120.400 -0.010 0.000 2.185 7 K HA 0.713 5.032 4.320 -0.001 0.000 0.271 7 K C -0.363 176.241 176.600 0.008 0.000 1.013 7 K CA -0.220 56.067 56.287 -0.000 0.000 0.943 7 K CB 1.304 33.805 32.500 0.002 0.000 0.998 7 K HN 0.963 nan 8.250 nan 0.000 0.468 8 c N -1.287 117.323 118.600 0.016 0.000 3.311 8 c HA 0.484 5.053 4.570 -0.001 0.000 0.325 8 c C 0.816 174.921 174.090 0.024 0.000 1.352 8 c CA -0.815 55.527 56.329 0.022 0.000 1.308 8 c CB 1.207 43.735 42.510 0.030 0.000 1.619 8 c HN 0.843 nan 8.230 nan 0.000 0.469 9 S N -0.536 115.177 115.700 0.021 0.000 2.733 9 S HA 0.620 5.089 4.470 -0.001 0.000 0.247 9 S C 0.357 174.969 174.600 0.019 0.000 1.043 9 S CA 0.404 58.615 58.200 0.019 0.000 1.066 9 S CB 0.444 63.652 63.200 0.014 0.000 1.045 9 S HN 2.158 nan 8.310 nan 0.000 0.586 10 G N 0.145 108.958 108.800 0.021 0.000 2.742 10 G HA2 0.488 4.447 3.960 -0.001 0.000 0.296 10 G HA3 0.488 4.447 3.960 -0.001 0.000 0.296 10 G C 0.083 174.998 174.900 0.025 0.000 1.436 10 G CA -0.354 44.758 45.100 0.019 0.000 0.928 10 G HN -0.028 nan 8.290 nan 0.000 0.520 11 S N 1.224 116.939 115.700 0.024 0.000 2.399 11 S HA -0.065 4.405 4.470 -0.001 0.000 0.231 11 S C -0.445 174.172 174.600 0.028 0.000 1.022 11 S CA 1.629 59.849 58.200 0.033 0.000 0.983 11 S CB -0.417 62.798 63.200 0.025 0.000 0.803 11 S HN 0.474 nan 8.310 nan 0.000 0.480 12 P HA -0.091 nan 4.420 nan 0.000 0.219 12 P C 1.063 178.376 177.300 0.022 0.000 1.146 12 P CA 1.002 64.110 63.100 0.013 0.000 0.808 12 P CB -0.097 31.606 31.700 0.004 0.000 0.779 13 Q N -1.880 117.934 119.800 0.023 0.000 2.364 13 Q HA -0.091 4.248 4.340 -0.001 0.000 0.207 13 Q C 1.417 177.435 176.000 0.031 0.000 0.970 13 Q CA 0.924 56.741 55.803 0.023 0.000 0.888 13 Q CB -0.528 28.222 28.738 0.020 0.000 0.951 13 Q HN 0.298 nan 8.270 nan 0.000 0.469 14 c N -0.464 118.162 118.600 0.044 0.000 2.673 14 c HA 0.126 4.695 4.570 -0.001 0.000 0.264 14 c C 2.169 176.302 174.090 0.071 0.000 1.304 14 c CA -0.520 55.842 56.329 0.055 0.000 1.727 14 c CB -0.682 41.872 42.510 0.074 0.000 1.932 14 c HN 0.491 nan 8.230 nan 0.000 0.563 15 L N 2.019 123.287 121.223 0.075 0.000 1.976 15 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 15 L C 2.415 179.329 176.870 0.074 0.000 1.071 15 L CA 2.031 56.930 54.840 0.099 0.000 0.746 15 L CB -0.591 41.514 42.059 0.077 0.000 0.890 15 L HN 0.203 nan 8.230 nan 0.000 0.432 16 K N -0.611 119.818 120.400 0.048 0.000 2.025 16 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 16 K C -0.149 176.466 176.600 0.025 0.000 1.049 16 K CA 1.646 57.953 56.287 0.034 0.000 0.933 16 K CB -1.278 31.236 32.500 0.024 0.000 0.714 16 K HN 0.349 nan 8.250 nan 0.000 0.438 17 P HA -0.133 nan 4.420 nan 0.000 0.216 17 P C 1.012 178.316 177.300 0.007 0.000 1.150 17 P CA 1.160 64.266 63.100 0.011 0.000 0.837 17 P CB 0.015 31.719 31.700 0.008 0.000 0.786 18 c N -0.606 118.006 118.600 0.020 0.000 2.440 18 c HA -0.061 4.508 4.570 -0.001 0.000 0.278 18 c C 2.486 176.572 174.090 -0.006 0.000 1.295 18 c CA 0.806 57.139 56.329 0.007 0.000 1.738 18 c CB -1.316 41.209 42.510 0.026 0.000 1.987 18 c HN 0.281 nan 8.230 nan 0.000 0.492 19 K N 0.703 121.109 120.400 0.011 0.000 2.057 19 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 19 K C 1.451 178.049 176.600 -0.004 0.000 1.049 19 K CA 1.419 57.708 56.287 0.003 0.000 0.931 19 K CB -0.239 32.275 32.500 0.022 0.000 0.714 19 K HN 0.450 nan 8.250 nan 0.000 0.440 20 D N 0.434 120.834 120.400 -0.000 0.000 2.264 20 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 20 D C 1.331 177.625 176.300 -0.010 0.000 0.966 20 D CA 0.730 54.727 54.000 -0.004 0.000 0.864 20 D CB 0.110 40.909 40.800 -0.001 0.000 0.933 20 D HN 0.207 nan 8.370 nan 0.000 0.499 21 A N -0.361 122.451 122.820 -0.015 0.000 2.251 21 A HA 0.422 4.742 4.320 -0.001 0.000 0.209 21 A C 1.607 179.176 177.584 -0.026 0.000 1.187 21 A CA 0.836 52.860 52.037 -0.021 0.000 0.823 21 A CB -0.024 18.960 19.000 -0.025 0.000 0.846 21 A HN 0.197 nan 8.150 nan 0.000 0.486 22 G N -1.270 107.515 108.800 -0.026 0.000 2.132 22 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.228 22 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.228 22 G C 0.041 174.912 174.900 -0.048 0.000 1.000 22 G CA 0.510 45.591 45.100 -0.031 0.000 0.693 22 G HN 0.295 nan 8.290 nan 0.000 0.515 23 M N -1.668 117.896 119.600 -0.060 0.000 2.861 23 M HA 0.569 5.049 4.480 -0.001 0.000 0.294 23 M C 1.521 177.742 176.300 -0.132 0.000 1.185 23 M CA -0.909 54.328 55.300 -0.104 0.000 0.809 23 M CB 0.520 33.056 32.600 -0.105 0.000 1.722 23 M HN 0.025 nan 8.290 nan 0.000 0.496 24 R N -0.393 119.945 120.500 -0.270 0.000 2.105 24 R HA 0.312 4.652 4.340 -0.001 0.000 0.214 24 R C -0.270 175.923 176.300 -0.179 0.000 1.091 24 R CA 0.998 56.899 56.100 -0.332 0.000 1.007 24 R CB 0.423 30.306 30.300 -0.696 0.000 0.912 24 R HN 0.681 nan 8.270 nan 0.000 0.450 25 F N -3.407 116.549 119.950 0.010 0.000 3.265 25 F HA 0.601 5.129 4.527 0.002 0.000 0.328 25 F C -0.781 175.030 175.800 0.018 0.000 1.117 25 F CA -1.307 56.700 58.000 0.012 0.000 0.850 25 F CB 0.677 39.684 39.000 0.011 0.000 1.470 25 F HN -0.053 nan 8.300 nan 0.000 0.473 26 G N 0.292 109.322 108.800 0.383 0.000 2.623 26 G HA2 0.539 4.498 3.960 -0.001 0.000 0.290 26 G HA3 0.539 4.498 3.960 -0.001 0.000 0.290 26 G C -2.667 172.353 174.900 0.200 0.000 1.437 26 G CA -1.118 44.136 45.100 0.257 0.000 0.798 26 G HN 0.850 nan 8.290 nan 0.000 0.488 27 K N -0.802 119.704 120.400 0.176 0.000 2.259 27 K HA 0.569 4.888 4.320 -0.001 0.000 0.252 27 K C -0.915 175.776 176.600 0.152 0.000 0.936 27 K CA -0.654 55.711 56.287 0.130 0.000 0.810 27 K CB 2.022 34.583 32.500 0.102 0.000 1.143 27 K HN 0.560 nan 8.250 nan 0.000 0.427 28 c N 6.477 125.141 118.600 0.107 0.000 2.303 28 c HA 0.551 5.121 4.570 -0.001 0.000 0.341 28 c C -0.661 173.492 174.090 0.104 0.000 1.244 28 c CA -0.404 55.996 56.329 0.119 0.000 1.765 28 c CB -1.229 41.322 42.510 0.070 0.000 2.379 28 c HN 0.803 nan 8.230 nan 0.000 0.530 29 M N 6.227 125.925 119.600 0.163 0.000 2.326 29 M HA 0.360 4.839 4.480 -0.001 0.000 0.292 29 M C 0.147 176.518 176.300 0.120 0.000 1.081 29 M CA -0.410 54.919 55.300 0.049 0.000 0.919 29 M CB 1.609 34.105 32.600 -0.173 0.000 1.634 29 M HN 0.633 nan 8.290 nan 0.000 0.451 30 N N 1.908 120.646 118.700 0.064 0.000 2.735 30 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 30 N C -0.174 175.383 175.510 0.078 0.000 1.083 30 N CA 1.061 54.153 53.050 0.070 0.000 0.703 30 N CB -0.742 37.796 38.487 0.085 0.000 1.005 30 N HN 0.810 nan 8.380 nan 0.000 0.550 31 R N -3.085 117.457 120.500 0.069 0.000 3.963 31 R HA -0.179 4.160 4.340 -0.001 0.000 0.394 31 R C -0.576 175.752 176.300 0.047 0.000 1.131 31 R CA 1.594 57.724 56.100 0.050 0.000 1.059 31 R CB -0.576 29.744 30.300 0.033 0.000 1.614 31 R HN 0.290 nan 8.270 nan 0.000 0.546 32 K N -0.560 119.884 120.400 0.074 0.000 2.395 32 K HA 0.483 4.802 4.320 -0.001 0.000 0.247 32 K C -0.335 176.279 176.600 0.024 0.000 0.973 32 K CA -0.628 55.665 56.287 0.010 0.000 0.828 32 K CB 1.934 34.398 32.500 -0.059 0.000 1.272 32 K HN 0.008 nan 8.250 nan 0.000 0.439 33 c N 2.192 120.754 118.600 -0.064 0.000 2.452 33 c HA 0.344 4.914 4.570 -0.001 0.000 0.379 33 c C 0.107 174.076 174.090 -0.201 0.000 1.275 33 c CA -0.429 55.883 56.329 -0.027 0.000 2.056 33 c CB -0.677 41.825 42.510 -0.012 0.000 2.506 33 c HN 0.509 nan 8.230 nan 0.000 0.560 34 H N 1.447 120.534 119.070 0.028 0.000 2.646 34 H HA 0.318 4.872 4.556 -0.003 0.000 0.328 34 H C -0.774 174.573 175.328 0.032 0.000 0.998 34 H CA -0.360 55.703 56.048 0.024 0.000 1.225 34 H CB 1.354 31.131 29.762 0.025 0.000 1.457 34 H HN 0.612 nan 8.280 nan 0.000 0.505 35 c N 2.657 121.305 118.600 0.080 0.000 2.358 35 c HA 0.258 4.828 4.570 -0.001 0.000 0.342 35 c C 0.964 175.046 174.090 -0.012 0.000 1.234 35 c CA -0.637 55.709 56.329 0.027 0.000 1.969 35 c CB 0.928 43.425 42.510 -0.022 0.000 2.346 35 c HN 0.713 nan 8.230 nan 0.000 0.525 36 T N 6.274 120.771 114.554 -0.095 0.000 2.727 36 T HA 0.270 4.619 4.350 -0.001 0.000 0.295 36 T C -1.988 172.554 174.700 -0.263 0.000 0.915 36 T CA -0.227 61.757 62.100 -0.193 0.000 1.066 36 T CB 0.314 68.973 68.868 -0.348 0.000 0.891 36 T HN 0.590 nan 8.240 nan 0.000 0.516 37 P HA 0.283 nan 4.420 nan 0.000 0.276 37 P C -0.029 177.186 177.300 -0.142 0.000 1.261 37 P CA -0.729 62.291 63.100 -0.133 0.000 0.800 37 P CB 1.263 32.917 31.700 -0.076 0.000 1.066 38 K N 0.000 120.335 120.400 -0.109 0.000 0.000 38 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 38 K CA 0.000 56.239 56.287 -0.080 0.000 0.000 38 K CB 0.000 32.464 32.500 -0.061 0.000 0.000 38 K HN 0.000 nan 8.250 nan 0.000 0.000