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 2waq_1_P DATA FIRST_RESID 6 DATA SEQUENCE CGKCWKTFTD EQLKVLPGVR CPYCGYKIIF MVRKPTIKIV KAI 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 175.029 174.990 0.065 0.000 1.270 6 C CA 0.000 59.050 59.018 0.054 0.000 1.963 6 C CB 0.000 27.764 27.740 0.041 0.000 2.134 7 G N 0.196 109.043 108.800 0.079 0.000 2.623 7 G HA2 0.677 4.637 3.960 0.000 0.000 0.290 7 G HA3 0.677 4.637 3.960 0.000 0.000 0.290 7 G C -1.545 173.427 174.900 0.121 0.000 1.437 7 G CA -0.149 45.007 45.100 0.094 0.000 0.798 7 G HN 0.077 nan 8.290 nan 0.000 0.488 8 K N -1.588 118.900 120.400 0.146 0.000 1.829 8 K HA 0.783 5.103 4.320 0.000 0.000 0.259 8 K C -1.233 175.427 176.600 0.101 0.000 0.791 8 K CA -0.488 55.888 56.287 0.147 0.000 0.608 8 K CB 1.792 34.420 32.500 0.214 0.000 2.080 8 K HN 0.716 nan 8.250 nan 0.000 0.695 9 C N -0.717 118.600 119.300 0.027 0.000 3.233 9 C HA 0.466 4.926 4.460 0.000 0.000 0.358 9 C C -1.772 173.118 174.990 -0.166 0.000 1.461 9 C CA -0.772 58.244 59.018 -0.004 0.000 1.180 9 C CB 0.574 28.300 27.740 -0.023 0.000 1.604 9 C HN 0.851 nan 8.230 nan 0.000 0.437 10 W N 2.627 123.716 121.300 -0.351 0.000 2.376 10 W HA 0.562 5.222 4.660 -0.000 0.000 0.322 10 W C 1.006 177.235 176.519 -0.484 0.000 1.160 10 W CA 0.474 57.536 57.345 -0.471 0.000 1.218 10 W CB 0.644 29.785 29.460 -0.533 0.000 1.205 10 W HN 0.928 nan 8.180 nan 0.000 0.559 11 K N 0.337 120.078 120.400 -1.099 0.000 11.046 11 K HA -0.279 4.041 4.320 0.000 0.000 0.528 11 K C 0.676 177.100 176.600 -0.295 0.000 0.384 11 K CA 2.596 58.403 56.287 -0.800 0.000 1.939 11 K CB -2.239 29.663 32.500 -0.996 0.000 0.775 11 K HN 0.743 nan 8.250 nan 0.000 1.232 12 T N 0.792 115.192 114.554 -0.258 0.000 3.455 12 T HA 0.438 4.788 4.350 0.000 0.000 0.286 12 T C 0.442 175.124 174.700 -0.029 0.000 1.157 12 T CA -0.370 61.688 62.100 -0.070 0.000 1.090 12 T CB -1.251 67.590 68.868 -0.046 0.000 1.112 12 T HN 0.109 nan 8.240 nan 0.000 0.779 13 F N 2.717 122.638 119.950 -0.050 0.000 2.531 13 F HA 0.181 4.708 4.527 0.000 0.000 0.340 13 F C 1.089 176.901 175.800 0.020 0.000 1.247 13 F CA 0.144 58.144 58.000 -0.000 0.000 1.027 13 F CB -0.481 38.507 39.000 -0.021 0.000 1.241 13 F HN 0.397 nan 8.300 nan 0.000 0.622 14 T N 2.805 117.442 114.554 0.138 0.000 2.815 14 T HA 0.170 4.520 4.350 0.000 0.000 0.289 14 T C -0.554 174.209 174.700 0.106 0.000 1.000 14 T CA -0.950 61.219 62.100 0.115 0.000 0.958 14 T CB 0.655 69.581 68.868 0.096 0.000 0.944 14 T HN 0.165 nan 8.240 nan 0.000 0.442 15 D N 3.927 124.388 120.400 0.101 0.000 2.417 15 D HA 0.186 4.826 4.640 0.000 0.000 0.250 15 D C 0.492 176.833 176.300 0.069 0.000 1.166 15 D CA 0.143 54.194 54.000 0.086 0.000 0.881 15 D CB 0.935 41.780 40.800 0.075 0.000 1.164 15 D HN 0.693 nan 8.370 nan 0.000 0.467 16 E N 0.798 121.037 120.200 0.066 0.000 2.288 16 E HA 0.406 4.756 4.350 0.000 0.000 0.268 16 E C -0.575 176.052 176.600 0.046 0.000 0.885 16 E CA -1.190 55.243 56.400 0.055 0.000 0.767 16 E CB 1.512 31.247 29.700 0.058 0.000 1.220 16 E HN -0.022 nan 8.360 nan 0.000 0.427 17 Q N 1.375 121.198 119.800 0.038 0.000 2.492 17 Q HA 0.118 4.458 4.340 0.000 0.000 0.238 17 Q C 0.432 176.449 176.000 0.029 0.000 1.045 17 Q CA 0.187 56.009 55.803 0.031 0.000 0.934 17 Q CB 0.906 29.659 28.738 0.025 0.000 1.276 17 Q HN 0.846 nan 8.270 nan 0.000 0.521 18 L N 1.065 122.304 121.223 0.025 0.000 2.447 18 L HA -0.109 4.231 4.340 0.000 0.000 0.225 18 L C 0.607 177.488 176.870 0.018 0.000 1.148 18 L CA 0.819 55.672 54.840 0.021 0.000 0.808 18 L CB -0.320 41.750 42.059 0.019 0.000 0.928 18 L HN 0.361 nan 8.230 nan 0.000 0.448 19 K N 1.967 122.379 120.400 0.019 0.000 2.307 19 K HA 0.161 4.481 4.320 0.000 0.000 0.285 19 K C -0.501 176.110 176.600 0.019 0.000 1.073 19 K CA 0.086 56.383 56.287 0.017 0.000 0.996 19 K CB 0.288 32.798 32.500 0.017 0.000 0.994 19 K HN -0.019 nan 8.250 nan 0.000 0.452 20 V N 1.700 121.623 119.914 0.015 0.000 2.555 20 V HA 0.666 4.786 4.120 0.000 0.000 0.302 20 V C -0.480 175.621 176.094 0.012 0.000 1.038 20 V CA -1.054 61.255 62.300 0.015 0.000 0.887 20 V CB 2.236 34.066 31.823 0.011 0.000 0.991 20 V HN 0.447 nan 8.190 nan 0.000 0.434 21 L N 6.117 127.348 121.223 0.014 0.000 2.641 21 L HA 0.596 4.936 4.340 0.000 0.000 0.261 21 L C -2.072 174.806 176.870 0.013 0.000 0.926 21 L CA -0.647 54.199 54.840 0.011 0.000 0.917 21 L CB 2.715 44.782 42.059 0.012 0.000 1.361 21 L HN 0.782 nan 8.230 nan 0.000 0.417 22 P HA 0.271 nan 4.420 nan 0.000 0.238 22 P C 0.454 177.754 177.300 -0.000 0.000 1.183 22 P CA 0.326 63.428 63.100 0.004 0.000 0.813 22 P CB 1.079 32.781 31.700 0.003 0.000 0.944 23 G N -0.099 108.701 108.800 -0.001 0.000 2.971 23 G HA2 0.394 4.354 3.960 0.000 0.000 0.235 23 G HA3 0.394 4.354 3.960 0.000 0.000 0.235 23 G C -1.034 173.860 174.900 -0.010 0.000 1.351 23 G CA -0.324 44.771 45.100 -0.009 0.000 1.039 23 G HN -0.011 nan 8.290 nan 0.000 0.563 24 V N 1.155 121.057 119.914 -0.020 0.000 2.154 24 V HA 0.567 4.687 4.120 0.000 0.000 0.265 24 V C -0.015 176.061 176.094 -0.031 0.000 1.293 24 V CA -0.418 61.867 62.300 -0.026 0.000 1.205 24 V CB -1.229 30.573 31.823 -0.036 0.000 1.306 24 V HN 0.550 nan 8.190 nan 0.000 0.479 25 R N 2.915 123.408 120.500 -0.012 0.000 2.836 25 R HA 0.471 4.811 4.340 0.000 0.000 0.269 25 R C -1.006 175.310 176.300 0.027 0.000 1.010 25 R CA -0.641 55.458 56.100 -0.001 0.000 0.930 25 R CB 1.827 32.127 30.300 0.000 0.000 1.218 25 R HN 0.512 nan 8.270 nan 0.000 0.473 26 C N 2.695 122.027 119.300 0.054 0.000 2.632 26 C HA 0.334 4.794 4.460 0.000 0.000 0.415 26 C C -2.053 172.983 174.990 0.077 0.000 1.332 26 C CA -1.438 57.623 59.018 0.072 0.000 1.874 26 C CB -0.308 27.492 27.740 0.101 0.000 2.596 26 C HN 0.424 nan 8.230 nan 0.000 0.590 27 P HA 0.128 nan 4.420 nan 0.000 0.271 27 P C -0.596 176.816 177.300 0.186 0.000 1.226 27 P CA 0.567 63.734 63.100 0.112 0.000 0.765 27 P CB -0.084 31.672 31.700 0.093 0.000 0.835 28 Y N 2.052 122.371 120.300 0.031 0.000 3.001 28 Y HA -0.329 4.221 4.550 0.000 0.000 0.187 28 Y C 0.017 175.939 175.900 0.037 0.000 1.462 28 Y CA 0.288 58.405 58.100 0.030 0.000 0.936 28 Y CB -1.702 36.772 38.460 0.022 0.000 1.337 28 Y HN 0.510 nan 8.280 nan 0.000 0.428 29 C N -0.934 118.319 119.300 -0.079 0.000 3.284 29 C HA 0.516 4.976 4.460 0.000 0.000 0.460 29 C C 1.795 176.778 174.990 -0.011 0.000 1.398 29 C CA 0.310 59.291 59.018 -0.062 0.000 2.314 29 C CB 0.594 28.367 27.740 0.055 0.000 2.865 29 C HN 1.618 nan 8.230 nan 0.000 0.490 30 G N 0.434 109.255 108.800 0.034 0.000 2.272 30 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 30 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 30 G C -0.524 174.456 174.900 0.134 0.000 1.067 30 G CA 0.839 45.971 45.100 0.052 0.000 0.902 30 G HN 0.651 nan 8.290 nan 0.000 0.500 31 Y N -1.246 119.040 120.300 -0.022 0.000 2.553 31 Y HA 0.606 5.156 4.550 0.000 0.000 0.347 31 Y C 0.893 176.768 175.900 -0.040 0.000 1.019 31 Y CA -1.226 56.862 58.100 -0.020 0.000 1.032 31 Y CB 1.454 39.928 38.460 0.022 0.000 1.284 31 Y HN -0.058 nan 8.280 nan 0.000 0.466 32 K N 3.011 123.137 120.400 -0.457 0.000 2.399 32 K HA 0.269 4.589 4.320 0.000 0.000 0.196 32 K C -0.532 175.907 176.600 -0.268 0.000 1.103 32 K CA 0.122 56.231 56.287 -0.296 0.000 0.986 32 K CB 0.695 33.016 32.500 -0.297 0.000 0.952 32 K HN 0.430 nan 8.250 nan 0.000 0.541 33 I N 2.540 122.906 120.570 -0.341 0.000 2.421 33 I HA 0.084 4.254 4.170 0.000 0.000 0.291 33 I C -0.175 175.823 176.117 -0.199 0.000 1.089 33 I CA 0.285 61.431 61.300 -0.257 0.000 1.354 33 I CB 0.388 38.272 38.000 -0.193 0.000 1.413 33 I HN 0.066 nan 8.210 nan 0.000 0.513 34 I N 7.032 127.415 120.570 -0.313 0.000 2.447 34 I HA 0.453 4.623 4.170 0.000 0.000 0.287 34 I C -1.177 174.763 176.117 -0.296 0.000 1.023 34 I CA -0.553 60.621 61.300 -0.210 0.000 1.083 34 I CB 0.792 38.756 38.000 -0.060 0.000 1.245 34 I HN 0.220 nan 8.210 nan 0.000 0.434 35 F N 7.047 127.022 119.950 0.041 0.000 2.394 35 F HA 0.415 4.942 4.527 0.000 0.000 0.340 35 F C 0.553 176.378 175.800 0.043 0.000 1.105 35 F CA -0.570 57.455 58.000 0.043 0.000 1.124 35 F CB 1.491 40.523 39.000 0.054 0.000 1.145 35 F HN 0.388 nan 8.300 nan 0.000 0.505 36 M N 3.439 123.167 119.600 0.214 0.000 2.217 36 M HA 0.333 4.813 4.480 0.000 0.000 0.354 36 M C -0.752 175.632 176.300 0.140 0.000 1.225 36 M CA -0.237 55.145 55.300 0.138 0.000 1.137 36 M CB 0.976 33.633 32.600 0.095 0.000 1.576 36 M HN 0.498 nan 8.290 nan 0.000 0.461 37 V N 5.621 125.600 119.914 0.108 0.000 2.863 37 V HA 0.372 4.492 4.120 0.000 0.000 0.307 37 V C 0.192 176.326 176.094 0.066 0.000 1.061 37 V CA -0.618 61.737 62.300 0.092 0.000 1.024 37 V CB 1.575 33.450 31.823 0.087 0.000 1.049 37 V HN 0.942 nan 8.190 nan 0.000 0.471 38 R N 3.660 124.193 120.500 0.054 0.000 2.640 38 R HA 0.066 4.406 4.340 0.000 0.000 0.270 38 R C 0.104 176.425 176.300 0.034 0.000 1.024 38 R CA -0.064 56.059 56.100 0.039 0.000 1.085 38 R CB 0.258 30.575 30.300 0.029 0.000 0.963 38 R HN 0.704 nan 8.270 nan 0.000 0.426 39 K N 5.302 125.719 120.400 0.029 0.000 2.402 39 K HA 0.064 4.384 4.320 0.000 0.000 0.285 39 K C -1.485 175.127 176.600 0.019 0.000 1.054 39 K CA -1.312 54.989 56.287 0.024 0.000 1.001 39 K CB 0.779 33.291 32.500 0.021 0.000 0.946 39 K HN 0.474 nan 8.250 nan 0.000 0.473 40 P HA -0.052 nan 4.420 nan 0.000 0.244 40 P C -0.484 176.823 177.300 0.012 0.000 1.211 40 P CA 0.298 63.407 63.100 0.015 0.000 0.760 40 P CB -0.028 31.681 31.700 0.015 0.000 0.961 41 T N 1.389 115.950 114.554 0.012 0.000 2.918 41 T HA 0.153 4.503 4.350 0.000 0.000 0.302 41 T C 0.687 175.391 174.700 0.008 0.000 1.045 41 T CA -0.381 61.725 62.100 0.010 0.000 1.114 41 T CB 0.914 69.788 68.868 0.010 0.000 0.965 41 T HN 0.010 nan 8.240 nan 0.000 0.540 42 I N 3.224 123.798 120.570 0.007 0.000 2.460 42 I HA 0.042 4.212 4.170 0.000 0.000 0.297 42 I C 0.078 176.199 176.117 0.005 0.000 1.139 42 I CA -0.345 60.958 61.300 0.005 0.000 1.340 42 I CB -0.124 37.878 38.000 0.004 0.000 1.444 42 I HN 0.255 nan 8.210 nan 0.000 0.557 43 K N 7.959 128.362 120.400 0.005 0.000 2.312 43 K HA 0.310 4.630 4.320 0.000 0.000 0.287 43 K C -0.564 176.038 176.600 0.004 0.000 1.062 43 K CA -0.389 55.901 56.287 0.006 0.000 0.934 43 K CB 1.070 33.574 32.500 0.007 0.000 1.027 43 K HN 0.477 nan 8.250 nan 0.000 0.478 44 I N 3.004 123.576 120.570 0.004 0.000 2.312 44 I HA 0.124 4.294 4.170 0.000 0.000 0.291 44 I C -0.014 176.105 176.117 0.003 0.000 1.031 44 I CA -0.618 60.684 61.300 0.003 0.000 1.293 44 I CB 1.067 39.069 38.000 0.003 0.000 1.403 44 I HN 0.075 nan 8.210 nan 0.000 0.484 45 V N 6.330 126.245 119.914 0.003 0.000 2.555 45 V HA 0.384 4.504 4.120 0.000 0.000 0.302 45 V C 0.145 176.240 176.094 0.002 0.000 1.038 45 V CA -1.073 61.228 62.300 0.002 0.000 0.887 45 V CB 1.760 33.584 31.823 0.002 0.000 0.991 45 V HN 0.577 nan 8.190 nan 0.000 0.434 46 K N 2.875 123.276 120.400 0.002 0.000 2.258 46 K HA 0.564 4.884 4.320 0.000 0.000 0.284 46 K C 0.237 176.838 176.600 0.001 0.000 1.051 46 K CA -0.275 56.013 56.287 0.002 0.000 0.923 46 K CB 1.428 33.929 32.500 0.002 0.000 1.046 46 K HN 0.823 nan 8.250 nan 0.000 0.474 47 A N 5.636 128.456 122.820 0.001 0.000 3.091 47 A HA 0.215 4.535 4.320 0.000 0.000 0.264 47 A C 0.025 177.609 177.584 0.001 0.000 1.673 47 A CA -0.180 51.858 52.037 0.001 0.000 1.362 47 A CB -0.704 18.296 19.000 0.000 0.000 1.137 47 A HN 0.670 nan 8.150 nan 0.000 0.617 48 I N 0.000 120.571 120.570 0.001 0.000 2.984 48 I HA 0.000 4.170 4.170 0.000 0.000 0.288 48 I CA 0.000 61.301 61.300 0.001 0.000 1.566 48 I CB 0.000 38.001 38.000 0.001 0.000 1.214 48 I HN 0.000 nan 8.210 nan 0.000 0.494