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 1bah_1_A DATA FIRST_RESID 2 DATA SEQUENCE FTNVScTTSK EXWSVcQRLH NTSRGKcMNK KXRcYS 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 F HA 0.000 4.509 4.527 -0.029 0.000 0.279 2 F C 0.000 175.818 175.800 0.031 0.000 0.967 2 F CA 0.000 58.004 58.000 0.007 0.000 1.383 2 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 3 T N 0.384 115.061 114.554 0.205 0.000 2.940 3 T HA 0.165 4.565 4.350 0.084 0.000 0.288 3 T C -0.325 174.426 174.700 0.086 0.000 1.033 3 T CA -1.735 60.428 62.100 0.106 0.000 1.033 3 T CB 1.328 70.238 68.868 0.069 0.000 1.079 3 T HN -0.020 8.355 8.240 0.226 0.000 0.496 4 N N 1.196 119.927 118.700 0.052 0.000 2.646 4 N HA 0.215 4.972 4.740 0.029 0.000 0.296 4 N C -1.046 174.480 175.510 0.026 0.000 1.886 4 N CA -0.291 52.779 53.050 0.033 0.000 0.855 4 N CB 0.361 38.864 38.487 0.027 0.000 1.336 4 N HN 0.157 8.563 8.380 0.043 0.000 0.496 5 V N 1.044 120.976 119.914 0.030 0.000 3.503 5 V HA 0.406 4.540 4.120 0.023 0.000 0.294 5 V C -0.328 175.783 176.094 0.029 0.000 1.102 5 V CA -1.613 60.704 62.300 0.029 0.000 0.979 5 V CB 1.040 32.884 31.823 0.034 0.000 1.240 5 V HN -0.291 7.921 8.190 0.036 0.000 0.444 6 S N 0.280 115.999 115.700 0.031 0.000 2.454 6 S HA 0.349 5.026 4.470 0.029 -0.189 0.306 6 S C -1.165 173.460 174.600 0.041 0.000 1.100 6 S CA -1.332 56.886 58.200 0.031 0.000 1.087 6 S CB 1.000 64.214 63.200 0.024 0.000 1.019 6 S HN -0.079 8.249 8.310 0.031 0.000 0.480 7 c N 6.397 125.025 118.600 0.046 0.000 2.898 7 c HA 0.446 5.051 4.570 0.059 0.000 0.304 7 c C -0.884 173.238 174.090 0.052 0.000 1.237 7 c CA -1.512 54.852 56.329 0.059 0.000 1.529 7 c CB 3.690 46.251 42.510 0.084 0.000 2.021 7 c HN 0.386 8.592 8.230 0.041 0.048 0.474 8 T N 3.232 117.817 114.554 0.051 0.000 3.176 8 T HA 0.326 4.701 4.350 0.041 0.000 0.259 8 T C 0.430 175.158 174.700 0.046 0.000 0.978 8 T CA 0.200 62.325 62.100 0.041 0.000 1.050 8 T CB 1.433 70.317 68.868 0.028 0.000 1.136 8 T HN 0.141 8.622 8.240 0.054 -0.209 0.465 9 T N 3.813 118.393 114.554 0.044 0.000 2.794 9 T HA 0.272 4.642 4.350 0.033 0.000 0.280 9 T C 0.002 174.739 174.700 0.061 0.000 0.987 9 T CA -0.952 61.167 62.100 0.033 0.000 0.993 9 T CB 1.760 70.627 68.868 -0.002 0.000 0.939 9 T HN -0.592 7.896 8.240 0.042 -0.222 0.449 10 S N 4.379 120.127 115.700 0.081 0.000 4.087 10 S HA 0.075 4.726 4.470 0.301 0.000 0.213 10 S C -0.277 174.308 174.600 -0.025 0.000 1.415 10 S CA 0.279 58.594 58.200 0.192 0.000 0.893 10 S CB -1.010 62.349 63.200 0.264 0.000 1.529 10 S HN 0.498 8.844 8.310 0.060 0.000 0.457 11 K N 1.066 121.324 120.400 -0.238 0.000 2.469 11 K HA -0.011 3.165 4.320 -1.906 0.000 0.143 11 K C -0.257 176.152 176.600 -0.320 0.000 2.062 11 K CA 1.090 56.919 56.287 -0.762 0.000 1.292 11 K CB 0.961 33.136 32.500 -0.543 0.000 2.267 11 K HN -0.207 8.001 8.250 -0.003 0.040 0.535 15 S N 1.411 117.237 115.700 0.210 0.000 2.575 15 S HA 0.006 4.540 4.470 0.106 0.000 0.215 15 S C 0.773 175.417 174.600 0.074 0.000 0.966 15 S CA 1.085 59.355 58.200 0.118 0.000 0.911 15 S CB 0.627 63.886 63.200 0.097 0.000 0.780 15 S HN 0.237 8.679 8.310 0.220 0.000 0.514 16 V N 1.921 121.880 119.914 0.076 0.000 2.795 16 V HA -0.129 4.009 4.120 0.030 0.000 0.243 16 V C 1.406 177.517 176.094 0.029 0.000 1.069 16 V CA 2.654 64.981 62.300 0.045 0.000 1.089 16 V CB 0.096 31.951 31.823 0.055 0.000 0.756 16 V HN -0.404 7.783 8.190 0.109 0.069 0.471 17 c N -1.051 117.561 118.600 0.020 0.000 2.432 17 c HA -0.153 4.466 4.570 0.081 0.000 0.282 17 c C 1.872 175.978 174.090 0.027 0.000 1.388 17 c CA 2.981 59.316 56.329 0.011 0.000 1.777 17 c CB -2.143 40.295 42.510 -0.120 0.000 1.882 17 c HN 0.151 8.391 8.230 0.017 0.000 0.520 18 Q N -0.927 118.883 119.800 0.017 0.000 2.107 18 Q HA -0.111 4.337 4.340 0.014 -0.100 0.195 18 Q C 2.464 178.468 176.000 0.007 0.000 0.964 18 Q CA 2.894 58.708 55.803 0.018 0.000 0.833 18 Q CB -0.043 28.715 28.738 0.034 0.000 0.910 18 Q HN -0.071 8.178 8.270 0.026 0.036 0.465 19 R N -1.841 118.658 120.500 -0.002 0.000 2.189 19 R HA -0.137 4.193 4.340 -0.016 0.000 0.218 19 R C 1.649 177.911 176.300 -0.063 0.000 1.074 19 R CA 2.023 58.110 56.100 -0.021 0.000 0.991 19 R CB -0.230 30.064 30.300 -0.010 0.000 0.883 19 R HN -0.675 7.602 8.270 0.011 0.000 0.457 20 L N -2.191 118.968 121.223 -0.106 0.000 2.130 20 L HA -0.028 4.180 4.340 -0.221 0.000 0.200 20 L C 0.699 177.326 176.870 -0.406 0.000 1.075 20 L CA 1.979 56.663 54.840 -0.260 0.000 0.768 20 L CB 0.048 41.930 42.059 -0.295 0.000 0.933 20 L HN -0.398 7.792 8.230 -0.066 0.000 0.451 21 H N -3.166 115.868 119.070 -0.061 0.000 4.843 21 H HA 0.265 4.782 4.556 -0.065 0.000 0.127 21 H C -0.723 174.572 175.328 -0.055 0.000 1.386 21 H CA 0.125 56.132 56.048 -0.069 0.000 1.034 21 H CB 1.783 31.486 29.762 -0.098 0.000 1.573 21 H HN -0.584 7.671 8.280 -0.042 0.000 0.331 22 N N -3.300 115.462 118.700 0.102 0.000 3.161 22 N HA 0.011 4.895 4.740 0.021 -0.132 0.174 22 N C -1.410 174.103 175.510 0.004 0.000 1.308 22 N CA 0.271 53.340 53.050 0.031 0.000 1.294 22 N CB 0.687 39.184 38.487 0.017 0.000 1.642 22 N HN -0.050 8.420 8.380 0.150 0.000 0.624 23 T N -0.607 113.938 114.554 -0.015 0.000 2.778 23 T HA 0.330 4.649 4.350 -0.052 0.000 0.293 23 T C -2.108 172.537 174.700 -0.093 0.000 1.144 23 T CA -1.915 60.146 62.100 -0.065 0.000 1.010 23 T CB 1.797 70.601 68.868 -0.107 0.000 1.325 23 T HN -0.556 7.684 8.240 -0.001 0.000 0.515 24 S N 0.155 115.757 115.700 -0.163 0.000 3.082 24 S HA 0.312 4.641 4.470 -0.236 0.000 0.253 24 S C -1.331 172.914 174.600 -0.591 0.000 0.961 24 S CA -0.215 57.843 58.200 -0.236 0.000 1.129 24 S CB 1.296 64.486 63.200 -0.017 0.000 1.083 24 S HN 0.198 8.405 8.310 -0.170 0.000 0.605 25 R N 1.687 121.886 120.500 -0.501 0.000 2.343 25 R HA 0.188 4.082 4.340 -0.744 0.000 0.320 25 R C -1.661 174.351 176.300 -0.480 0.000 0.956 25 R CA -0.955 54.838 56.100 -0.512 0.000 0.836 25 R CB 1.340 31.518 30.300 -0.203 0.000 1.151 25 R HN -0.955 7.116 8.270 -0.333 0.000 0.450 26 G N 0.855 109.294 108.800 -0.602 0.000 2.716 26 G HA2 -0.010 3.896 3.960 -0.090 0.000 0.299 26 G HA3 -0.010 3.626 3.960 -0.540 0.000 0.299 26 G C -3.242 171.650 174.900 -0.013 0.000 1.450 26 G CA 0.358 45.257 45.100 -0.335 0.000 0.968 26 G HN 0.071 7.903 8.290 -0.762 0.000 0.566 27 K N 0.169 120.756 120.400 0.311 0.000 2.536 27 K HA 0.456 5.034 4.320 0.430 0.000 0.269 27 K C -2.193 174.589 176.600 0.302 0.000 0.965 27 K CA -1.212 55.314 56.287 0.399 0.000 0.860 27 K CB 3.545 36.281 32.500 0.392 0.000 1.423 27 K HN -0.212 8.197 8.250 0.266 0.000 0.438 28 c N -0.452 118.294 118.600 0.243 0.000 2.822 28 c HA 0.462 5.107 4.570 0.125 0.000 0.341 28 c C -1.574 172.604 174.090 0.146 0.000 1.301 28 c CA -2.080 54.344 56.329 0.159 0.000 1.706 28 c CB 2.529 45.116 42.510 0.128 0.000 2.178 28 c HN 0.274 8.652 8.230 0.246 0.000 0.481 29 M N 0.727 120.387 119.600 0.099 0.000 2.307 29 M HA 0.070 4.609 4.480 0.097 0.000 0.212 29 M C 0.570 176.907 176.300 0.061 0.000 1.447 29 M CA 0.897 56.245 55.300 0.080 0.000 1.872 29 M CB 1.693 34.326 32.600 0.055 0.000 1.106 29 M HN 0.114 8.450 8.290 0.077 0.000 0.903 30 N N -2.187 116.538 118.700 0.041 0.000 2.305 30 N HA -0.073 4.687 4.740 0.034 0.000 0.179 30 N C 0.413 175.941 175.510 0.030 0.000 1.019 30 N CA 2.107 55.176 53.050 0.032 0.000 0.869 30 N CB 0.172 38.672 38.487 0.022 0.000 1.000 30 N HN 0.102 8.503 8.380 0.035 0.000 0.431 31 K N -2.975 117.442 120.400 0.028 0.000 2.585 31 K HA 0.142 4.559 4.320 0.027 -0.081 0.210 31 K C -0.856 175.760 176.600 0.027 0.000 1.294 31 K CA -0.128 56.174 56.287 0.025 0.000 1.025 31 K CB 1.829 34.339 32.500 0.016 0.000 1.076 31 K HN -0.040 8.226 8.250 0.027 0.000 0.613 35 c N 0.370 118.761 118.600 -0.349 0.000 2.888 35 c HA 0.295 4.703 4.570 -0.271 0.000 0.308 35 c C -2.130 171.656 174.090 -0.507 0.000 1.213 35 c CA -0.903 55.220 56.329 -0.343 0.000 1.461 35 c CB 2.145 44.508 42.510 -0.244 0.000 1.934 35 c HN 0.335 8.345 8.230 -0.366 0.000 0.474 36 Y N 3.556 123.760 120.300 -0.160 0.000 2.512 36 Y HA 0.124 4.620 4.550 -0.091 0.000 0.326 36 Y C -1.654 174.146 175.900 -0.166 0.000 1.008 36 Y CA -0.579 57.446 58.100 -0.125 0.000 1.139 36 Y CB 0.388 38.796 38.460 -0.087 0.000 1.137 36 Y HN 0.262 8.461 8.280 -0.135 0.000 0.630 37 S N 0.000 115.642 115.700 -0.097 0.000 2.498 37 S HA 0.000 4.406 4.470 -0.107 0.000 0.327 37 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 37 S CB 0.000 63.066 63.200 -0.224 0.000 0.593 37 S HN 0.000 8.193 8.310 -0.195 0.000 0.517