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 2w9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMDcTTGPcc RQcKLKPAGT TcWKTSVSSH YcTGRScEcP SYPG 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 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 M N 0.183 119.780 119.600 -0.005 0.000 2.716 2 M HA 0.222 4.700 4.480 -0.003 0.000 0.278 2 M C -1.784 174.514 176.300 -0.004 0.000 1.281 2 M CA -0.416 54.882 55.300 -0.004 0.000 0.814 2 M CB 2.107 34.705 32.600 -0.004 0.000 1.719 2 M HN -0.413 7.874 8.290 -0.006 0.000 0.457 3 D N 0.627 121.025 120.400 -0.003 0.000 2.706 3 D HA 0.241 4.880 4.640 -0.002 0.000 0.236 3 D C -0.154 176.145 176.300 -0.002 0.000 1.231 3 D CA -0.120 53.879 54.000 -0.002 0.000 0.828 3 D CB -0.394 40.405 40.800 -0.001 0.000 1.015 3 D HN 0.124 8.493 8.370 -0.002 0.000 0.484 4 c N -1.839 116.759 118.600 -0.003 0.000 2.558 4 c HA 0.075 4.644 4.570 -0.001 0.000 0.288 4 c C -0.200 173.888 174.090 -0.004 0.000 1.338 4 c CA -0.891 55.437 56.329 -0.003 0.000 1.760 4 c CB 0.650 43.158 42.510 -0.004 0.000 2.159 4 c HN -0.199 7.930 8.230 -0.004 0.099 0.518 5 T N 0.407 114.958 114.554 -0.006 0.000 3.173 5 T HA -0.317 4.028 4.350 -0.009 0.000 0.441 5 T C -1.232 173.461 174.700 -0.012 0.000 0.771 5 T CA 0.760 62.856 62.100 -0.008 0.000 2.303 5 T CB -0.845 68.021 68.868 -0.003 0.000 1.682 5 T HN 0.166 8.402 8.240 -0.006 0.000 0.651 6 T N -0.464 114.080 114.554 -0.016 0.000 2.792 6 T HA -0.234 4.105 4.350 -0.018 0.000 0.286 6 T C -0.249 174.432 174.700 -0.032 0.000 0.970 6 T CA 0.254 62.341 62.100 -0.022 0.000 1.187 6 T CB -0.100 68.754 68.868 -0.023 0.000 0.915 6 T HN -0.169 8.062 8.240 -0.015 0.000 0.529 7 G N 5.006 113.786 108.800 -0.033 0.000 2.660 7 G HA2 0.353 4.288 3.960 -0.041 0.000 0.290 7 G HA3 0.353 4.273 3.960 -0.067 0.000 0.290 7 G C -2.398 172.472 174.900 -0.050 0.000 1.432 7 G CA -0.737 44.334 45.100 -0.049 0.000 0.807 7 G HN -0.771 7.504 8.290 -0.025 0.000 0.485 8 P HA -0.178 4.206 4.420 -0.060 0.000 0.218 8 P C -1.389 175.897 177.300 -0.023 0.000 1.146 8 P CA 1.407 64.467 63.100 -0.066 0.000 0.813 8 P CB 0.423 32.051 31.700 -0.121 0.000 0.778 9 c N -2.166 116.428 118.600 -0.011 0.000 2.353 9 c HA 0.100 4.680 4.570 0.017 0.000 0.338 9 c C -1.552 172.543 174.090 0.009 0.000 1.343 9 c CA -0.957 55.380 56.329 0.012 0.000 1.760 9 c CB -2.596 39.934 42.510 0.033 0.000 2.111 9 c HN -0.428 7.749 8.230 -0.020 0.041 0.576 10 c N 0.214 118.813 118.600 -0.001 0.000 2.924 10 c HA 0.434 5.214 4.570 0.004 -0.208 0.400 10 c C -0.152 173.935 174.090 -0.005 0.000 1.032 10 c CA -0.818 55.511 56.329 -0.001 0.000 1.236 10 c CB 2.191 44.700 42.510 -0.003 0.000 1.660 10 c HN 0.072 8.197 8.230 -0.009 0.100 0.510 11 R N 5.545 126.044 120.500 -0.002 0.000 2.072 11 R HA -0.154 4.183 4.340 -0.005 0.000 0.221 11 R C 1.143 177.440 176.300 -0.005 0.000 1.166 11 R CA 2.795 58.893 56.100 -0.003 0.000 0.917 11 R CB 0.400 30.701 30.300 0.000 0.000 0.815 11 R HN 0.251 8.522 8.270 0.002 0.000 0.444 12 Q N -3.796 116.002 119.800 -0.003 0.000 2.402 12 Q HA 0.061 4.398 4.340 -0.005 0.000 0.231 12 Q C 0.589 176.587 176.000 -0.003 0.000 0.888 12 Q CA 0.952 56.753 55.803 -0.003 0.000 0.938 12 Q CB 1.841 30.578 28.738 -0.002 0.000 1.086 12 Q HN 0.167 8.437 8.270 -0.001 0.000 0.543 13 c N -3.677 114.923 118.600 -0.001 0.000 5.193 13 c HA -0.006 4.563 4.570 -0.002 0.000 0.424 13 c C -1.362 172.729 174.090 0.002 0.000 0.854 13 c CA 0.361 56.690 56.329 -0.001 0.000 2.417 13 c CB 0.777 43.287 42.510 -0.000 0.000 2.757 13 c HN -0.140 8.090 8.230 -0.000 0.000 0.362 14 K N 2.422 122.824 120.400 0.003 0.000 2.319 14 K HA -0.023 4.301 4.320 0.006 0.000 0.265 14 K C -1.506 175.099 176.600 0.008 0.000 1.000 14 K CA 0.837 57.128 56.287 0.006 0.000 0.943 14 K CB 0.650 33.154 32.500 0.007 0.000 0.950 14 K HN -0.226 8.026 8.250 0.003 0.000 0.485 15 L N -4.060 117.170 121.223 0.012 0.000 2.322 15 L HA 0.751 5.323 4.340 0.015 -0.223 0.279 15 L C 0.066 176.949 176.870 0.022 0.000 1.036 15 L CA -1.989 52.861 54.840 0.017 0.000 0.807 15 L CB 1.593 43.663 42.059 0.019 0.000 1.226 15 L HN -0.050 8.187 8.230 0.012 0.000 0.433 16 K N 0.886 121.302 120.400 0.026 0.000 2.440 16 K HA -0.050 4.286 4.320 0.026 0.000 0.270 16 K C -1.284 175.340 176.600 0.039 0.000 0.980 16 K CA -1.047 55.259 56.287 0.032 0.000 0.953 16 K CB -1.091 31.431 32.500 0.037 0.000 0.925 16 K HN -0.205 8.060 8.250 0.025 0.000 0.497 17 P HA -0.156 4.284 4.420 0.033 0.000 0.265 17 P C -0.779 176.555 177.300 0.057 0.000 1.187 17 P CA 0.404 63.529 63.100 0.041 0.000 0.766 17 P CB 0.393 32.117 31.700 0.039 0.000 0.820 18 A N 3.239 126.088 122.820 0.049 0.000 2.496 18 A HA -0.314 4.292 4.320 0.066 -0.246 0.278 18 A C 0.713 178.339 177.584 0.071 0.000 1.137 18 A CA 0.688 52.758 52.037 0.055 0.000 0.805 18 A CB -0.627 18.392 19.000 0.033 0.000 1.077 18 A HN 0.199 8.371 8.150 0.037 0.000 0.513 19 G N 4.129 113.002 108.800 0.122 0.000 2.155 19 G HA2 -0.242 3.778 3.960 0.099 0.000 0.135 19 G HA3 -0.242 3.824 3.960 0.176 0.000 0.135 19 G C -1.177 173.881 174.900 0.265 0.000 1.023 19 G CA -0.275 44.925 45.100 0.167 0.000 0.688 19 G HN 0.795 9.062 8.290 0.142 0.108 0.499 20 T N 3.545 118.237 114.554 0.229 0.000 2.821 20 T HA 0.163 4.604 4.350 0.151 0.000 0.307 20 T C -0.910 173.823 174.700 0.056 0.000 1.034 20 T CA -0.921 61.266 62.100 0.145 0.000 0.953 20 T CB 1.013 69.930 68.868 0.081 0.000 0.968 20 T HN -0.621 7.738 8.240 0.199 0.000 0.462 21 T N 6.452 120.921 114.554 -0.142 0.000 2.736 21 T HA -0.142 3.969 4.350 -0.723 -0.195 0.275 21 T C 0.572 175.180 174.700 -0.155 0.000 0.962 21 T CA 1.012 62.821 62.100 -0.485 0.000 1.214 21 T CB -0.761 67.689 68.868 -0.697 0.000 0.904 21 T HN 0.300 8.515 8.240 -0.042 0.000 0.529 22 c N 2.752 121.321 118.600 -0.052 0.000 2.486 22 c HA -0.042 4.540 4.570 0.020 0.000 0.279 22 c C -0.019 174.140 174.090 0.116 0.000 1.302 22 c CA -0.251 56.098 56.329 0.033 0.000 1.720 22 c CB 0.116 42.654 42.510 0.046 0.000 2.030 22 c HN -0.015 8.187 8.230 -0.047 0.000 0.490 23 W N 2.913 124.132 121.300 -0.135 0.000 2.417 23 W HA 0.154 4.738 4.660 -0.128 0.000 0.315 23 W C -1.814 174.632 176.519 -0.121 0.000 1.045 23 W CA -1.572 55.684 57.345 -0.147 0.000 1.221 23 W CB 1.825 31.127 29.460 -0.263 0.000 1.309 23 W HN -0.742 7.538 8.180 0.167 0.000 0.453 24 K N 8.643 128.916 120.400 -0.212 0.000 2.606 24 K HA 0.264 4.440 4.320 -0.239 0.000 0.196 24 K C -1.072 175.277 176.600 -0.420 0.000 1.048 24 K CA -0.609 55.517 56.287 -0.268 0.000 1.017 24 K CB 0.463 32.876 32.500 -0.146 0.000 1.413 24 K HN 0.332 8.502 8.250 -0.134 0.000 0.568 25 T N 4.009 118.177 114.554 -0.645 0.000 2.936 25 T HA 0.313 4.369 4.350 -0.489 0.000 0.282 25 T C -0.560 173.931 174.700 -0.348 0.000 1.003 25 T CA -1.512 60.214 62.100 -0.624 0.000 1.005 25 T CB 1.143 69.364 68.868 -1.079 0.000 1.097 25 T HN -0.090 7.745 8.240 -0.675 0.000 0.532 26 S N -0.308 115.240 115.700 -0.254 0.000 2.406 26 S HA -0.105 4.288 4.470 -0.130 0.000 0.228 26 S C 1.378 175.899 174.600 -0.133 0.000 1.020 26 S CA 1.656 59.764 58.200 -0.153 0.000 0.965 26 S CB 0.106 63.240 63.200 -0.110 0.000 0.798 26 S HN 0.190 8.343 8.310 -0.262 0.000 0.488 27 V N -3.209 116.606 119.914 -0.164 0.000 2.548 27 V HA 0.054 4.133 4.120 -0.069 0.000 0.249 27 V C -0.211 175.831 176.094 -0.086 0.000 1.055 27 V CA 1.787 64.024 62.300 -0.105 0.000 1.065 27 V CB -0.131 31.640 31.823 -0.086 0.000 0.681 27 V HN -0.339 7.695 8.190 -0.227 0.020 0.462 28 S N -3.635 111.979 115.700 -0.144 0.000 2.654 28 S HA 0.098 4.552 4.470 -0.027 0.000 0.267 28 S C -2.571 171.975 174.600 -0.090 0.000 1.151 28 S CA -0.329 57.839 58.200 -0.054 0.000 0.873 28 S CB 0.786 64.017 63.200 0.053 0.000 1.181 28 S HN -0.662 7.402 8.310 -0.263 0.089 0.489 29 S N -1.149 114.605 115.700 0.090 0.000 2.548 29 S HA 0.389 5.005 4.470 0.062 -0.108 0.278 29 S C -1.930 172.865 174.600 0.324 0.000 1.150 29 S CA -0.328 57.942 58.200 0.116 0.000 0.907 29 S CB 2.787 65.956 63.200 -0.052 0.000 1.108 29 S HN -0.019 8.377 8.310 0.143 0.000 0.459 30 H N 3.062 122.192 119.070 0.100 0.000 2.525 30 H HA 0.380 5.072 4.556 0.227 0.000 0.340 30 H C -1.164 174.139 175.328 -0.042 0.000 1.168 30 H CA -0.882 55.252 56.048 0.143 0.000 1.247 30 H CB 3.299 33.183 29.762 0.203 0.000 1.568 30 H HN -0.074 8.468 8.280 0.437 0.000 0.536 31 Y N -2.128 118.300 120.300 0.214 0.000 2.659 31 Y HA 0.190 4.821 4.550 0.135 0.000 0.333 31 Y C -1.337 174.630 175.900 0.112 0.000 1.064 31 Y CA -0.412 57.770 58.100 0.135 0.000 1.141 31 Y CB 4.183 42.696 38.460 0.089 0.000 1.316 31 Y HN 0.099 8.618 8.280 0.398 0.000 0.509 32 c N -0.352 118.408 118.600 0.267 0.000 2.322 32 c HA 0.396 5.050 4.570 0.139 0.000 0.324 32 c C 0.441 174.606 174.090 0.126 0.000 1.284 32 c CA -0.485 55.938 56.329 0.157 0.000 1.606 32 c CB 1.953 44.530 42.510 0.111 0.000 2.251 32 c HN 0.800 9.229 8.230 0.332 0.000 0.502 33 T N 2.235 116.840 114.554 0.085 0.000 3.244 33 T HA 0.023 4.400 4.350 0.046 0.000 0.254 33 T C 0.646 175.365 174.700 0.033 0.000 1.024 33 T CA -1.066 61.062 62.100 0.047 0.000 0.920 33 T CB -0.720 68.162 68.868 0.022 0.000 1.042 33 T HN 0.731 9.020 8.240 0.083 0.000 0.572 34 G N 1.299 110.124 108.800 0.042 0.000 2.296 34 G HA2 -0.355 3.620 3.960 0.026 0.000 0.282 34 G HA3 -0.355 3.624 3.960 0.032 0.000 0.282 34 G C -0.338 174.574 174.900 0.020 0.000 1.014 34 G CA 1.200 46.318 45.100 0.030 0.000 0.812 34 G HN 0.295 8.520 8.290 0.056 0.098 0.508 35 R N -1.169 119.344 120.500 0.020 0.000 2.086 35 R HA 0.093 4.438 4.340 0.009 0.000 0.194 35 R C -0.068 176.241 176.300 0.014 0.000 1.312 35 R CA 0.078 56.186 56.100 0.013 0.000 1.145 35 R CB 1.794 32.098 30.300 0.007 0.000 1.050 35 R HN -0.171 8.078 8.270 0.028 0.037 0.479 36 S N -3.954 111.758 115.700 0.019 0.000 2.677 36 S HA 0.213 4.691 4.470 0.014 0.000 0.304 36 S C -0.043 174.572 174.600 0.025 0.000 1.108 36 S CA -1.502 56.709 58.200 0.018 0.000 0.944 36 S CB 1.480 64.690 63.200 0.017 0.000 1.127 36 S HN -0.146 8.179 8.310 0.024 0.000 0.511 37 c N -0.614 117.997 118.600 0.017 0.000 2.464 37 c HA -0.031 4.551 4.570 0.020 0.000 0.278 37 c C 0.189 174.290 174.090 0.019 0.000 1.375 37 c CA -0.343 55.995 56.329 0.015 0.000 1.761 37 c CB -0.450 42.061 42.510 0.002 0.000 1.944 37 c HN 0.212 8.450 8.230 0.012 0.000 0.509 38 E N 1.246 121.460 120.200 0.022 0.000 2.271 38 E HA -0.143 4.215 4.350 0.013 0.000 0.255 38 E C -0.505 176.139 176.600 0.073 0.000 1.177 38 E CA -0.096 56.323 56.400 0.032 0.000 0.946 38 E CB -1.341 28.378 29.700 0.032 0.000 1.009 38 E HN -0.555 7.791 8.360 0.019 0.025 0.451 39 c N 6.176 124.831 118.600 0.091 0.000 2.616 39 c HA 0.031 4.702 4.570 0.168 0.000 0.402 39 c C -0.706 173.556 174.090 0.287 0.000 1.436 39 c CA -1.467 54.979 56.329 0.194 0.000 1.521 39 c CB -1.670 40.960 42.510 0.201 0.000 2.413 39 c HN -0.025 8.230 8.230 0.042 0.000 0.617 40 P HA -0.070 4.456 4.420 0.177 0.000 0.270 40 P C -1.158 176.162 177.300 0.032 0.000 1.221 40 P CA 0.045 63.250 63.100 0.175 0.000 0.788 40 P CB 0.617 32.416 31.700 0.165 0.000 0.904 41 S N -1.290 114.442 115.700 0.054 0.000 2.552 41 S HA -0.012 4.015 4.470 -0.738 0.000 0.246 41 S C -1.232 173.199 174.600 -0.282 0.000 1.019 41 S CA 0.118 58.162 58.200 -0.260 0.000 1.045 41 S CB -0.428 62.694 63.200 -0.130 0.000 0.784 41 S HN 0.173 8.644 8.310 0.267 0.000 0.453 42 Y N 2.072 122.281 120.300 -0.151 0.000 2.919 42 Y HA 0.263 4.780 4.550 -0.055 0.000 0.341 42 Y C -2.107 173.780 175.900 -0.022 0.000 1.045 42 Y CA -3.067 54.995 58.100 -0.063 0.000 1.218 42 Y CB -0.327 38.115 38.460 -0.030 0.000 1.137 42 Y HN -0.623 7.683 8.280 0.193 0.090 0.577 43 P HA 0.054 4.780 4.420 0.228 -0.170 0.276 43 P C -0.140 177.240 177.300 0.133 0.000 1.264 43 P CA -0.341 62.841 63.100 0.137 0.000 0.815 43 P CB 0.771 32.519 31.700 0.080 0.000 1.121 44 G N 0.000 108.886 108.800 0.143 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.967 3.960 0.012 0.000 0.000 44 G CA 0.000 45.115 45.100 0.025 0.000 0.000 44 G HN 0.000 8.426 8.290 0.227 0.000 0.000