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 2di2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQQRKVIRcW AcGKEGHSAR QcRAPRRQG 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 4.321 4.320 0.001 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 Q N -0.954 118.847 119.800 0.001 0.000 2.385 2 Q HA 0.085 4.427 4.340 0.003 0.000 0.195 2 Q C -0.064 175.937 176.000 0.001 0.000 0.977 2 Q CA 0.201 56.005 55.803 0.003 0.000 0.856 2 Q CB 0.789 29.530 28.738 0.006 0.000 0.986 2 Q HN 0.234 8.505 8.270 0.002 0.000 0.558 3 Q N -0.858 118.943 119.800 0.002 0.000 3.976 3 Q HA 0.144 4.481 4.340 -0.005 0.000 0.198 3 Q C -1.475 174.526 176.000 0.002 0.000 0.817 3 Q CA -0.227 55.576 55.803 -0.000 0.000 0.819 3 Q CB 0.622 29.363 28.738 0.005 0.000 1.556 3 Q HN -0.090 8.182 8.270 0.004 0.000 0.416 4 R N -1.015 119.485 120.500 -0.000 0.000 3.596 4 R HA -0.443 3.897 4.340 -0.000 0.000 0.259 4 R C -0.272 176.029 176.300 0.003 0.000 0.674 4 R CA 2.181 58.281 56.100 0.001 0.000 1.213 4 R CB -1.099 29.202 30.300 0.001 0.000 0.823 4 R HN 0.325 8.594 8.270 -0.002 0.000 0.604 5 K N -1.122 119.281 120.400 0.005 0.000 2.267 5 K HA 0.234 4.556 4.320 0.004 0.000 0.236 5 K C -0.361 176.242 176.600 0.005 0.000 1.030 5 K CA -1.057 55.233 56.287 0.005 0.000 0.930 5 K CB 1.938 34.442 32.500 0.006 0.000 1.182 5 K HN -0.107 8.147 8.250 0.006 0.000 0.474 6 V N -2.850 117.066 119.914 0.003 0.000 3.549 6 V HA -0.204 3.918 4.120 0.003 0.000 0.300 6 V C 0.390 176.482 176.094 -0.003 0.000 1.154 6 V CA 1.094 63.394 62.300 -0.000 0.000 1.268 6 V CB 0.597 32.418 31.823 -0.003 0.000 1.054 6 V HN 0.095 8.286 8.190 0.003 0.000 0.501 7 I N 2.270 122.836 120.570 -0.008 0.000 2.349 7 I HA -0.071 4.112 4.170 0.022 0.000 0.302 7 I C -0.426 175.644 176.117 -0.077 0.000 1.180 7 I CA -0.082 61.213 61.300 -0.007 0.000 1.405 7 I CB -0.787 37.218 38.000 0.008 0.000 1.474 7 I HN 0.228 8.435 8.210 -0.005 0.000 0.632 8 R N 8.744 129.206 120.500 -0.065 0.000 4.902 8 R HA -0.023 4.367 4.340 -0.194 -0.167 0.201 8 R C -0.845 175.320 176.300 -0.224 0.000 2.020 8 R CA -0.368 55.648 56.100 -0.140 0.000 1.674 8 R CB -2.695 27.573 30.300 -0.053 0.000 1.349 8 R HN 0.059 8.320 8.270 -0.015 0.000 0.813 9 c N 1.484 119.877 118.600 -0.345 0.000 2.458 9 c HA -0.280 4.177 4.570 -0.331 -0.085 0.216 9 c C 1.432 175.348 174.090 -0.291 0.000 1.258 9 c CA -0.173 55.913 56.329 -0.405 0.000 2.670 9 c CB -1.841 40.230 42.510 -0.731 0.000 1.632 9 c HN 0.293 8.226 8.230 -0.324 0.102 0.338 10 W N 3.095 124.349 121.300 -0.077 0.000 2.336 10 W HA -0.416 4.220 4.660 -0.041 0.000 0.277 10 W C -0.992 175.516 176.519 -0.018 0.000 1.211 10 W CA 1.860 59.181 57.345 -0.040 0.000 1.187 10 W CB -1.968 27.475 29.460 -0.030 0.000 1.132 10 W HN 0.407 8.716 8.180 0.215 0.000 0.562 11 A N -1.744 120.368 122.820 -1.180 0.000 2.119 11 A HA -0.111 3.607 4.320 -1.003 0.000 0.216 11 A C 0.021 177.380 177.584 -0.375 0.000 1.152 11 A CA 1.607 53.031 52.037 -1.021 0.000 0.708 11 A CB 0.044 18.328 19.000 -1.195 0.000 0.805 11 A HN -0.145 7.058 8.150 -1.486 0.055 0.460 12 c N -6.585 111.869 118.600 -0.243 0.000 2.638 12 c HA 0.125 4.651 4.570 -0.073 0.000 0.470 12 c C 0.268 174.337 174.090 -0.035 0.000 1.382 12 c CA -0.616 55.664 56.329 -0.081 0.000 2.604 12 c CB 3.619 46.143 42.510 0.024 0.000 2.937 12 c HN 0.291 8.152 8.230 -0.299 0.189 0.556 13 G N 0.055 108.826 108.800 -0.048 0.000 2.245 13 G HA2 -0.241 3.772 3.960 -0.008 0.000 0.130 13 G HA3 -0.241 3.722 3.960 0.005 0.000 0.130 13 G C -1.619 173.274 174.900 -0.012 0.000 1.040 13 G CA -0.158 44.933 45.100 -0.014 0.000 0.713 13 G HN 0.275 8.415 8.290 -0.106 0.087 0.488 14 K N -0.488 119.885 120.400 -0.045 0.000 2.427 14 K HA 0.220 4.553 4.320 0.022 0.000 0.252 14 K C -1.571 174.979 176.600 -0.083 0.000 0.931 14 K CA -1.544 54.750 56.287 0.011 0.000 0.793 14 K CB 3.387 36.004 32.500 0.194 0.000 1.211 14 K HN -0.607 7.566 8.250 -0.129 0.000 0.426 15 E N 5.213 125.399 120.200 -0.023 0.000 2.217 15 E HA -0.221 4.081 4.350 -0.079 0.000 0.279 15 E C -0.138 176.476 176.600 0.022 0.000 1.068 15 E CA 1.064 57.444 56.400 -0.033 0.000 0.882 15 E CB -0.504 29.194 29.700 -0.004 0.000 1.039 15 E HN 0.513 8.878 8.360 0.008 0.000 0.418 16 G N 7.946 116.751 108.800 0.008 0.000 3.465 16 G HA2 -0.133 3.874 3.960 0.078 0.000 0.219 16 G HA3 -0.133 3.957 3.960 0.216 0.000 0.219 16 G C -1.229 173.779 174.900 0.181 0.000 0.984 16 G CA 0.245 45.423 45.100 0.131 0.000 0.864 16 G HN 0.436 8.674 8.290 -0.088 0.000 0.485 17 H N -2.016 117.048 119.070 -0.010 0.000 2.966 17 H HA 0.448 5.001 4.556 -0.006 0.000 0.330 17 H C -2.952 172.368 175.328 -0.014 0.000 1.292 17 H CA -1.822 54.217 56.048 -0.014 0.000 1.127 17 H CB 1.732 31.476 29.762 -0.030 0.000 1.863 17 H HN -0.716 7.304 8.280 -0.434 0.000 0.543 18 S N -2.342 113.372 115.700 0.024 0.000 2.593 18 S HA 0.327 4.755 4.470 -0.068 0.000 0.297 18 S C 1.187 175.769 174.600 -0.030 0.000 1.112 18 S CA -2.500 55.689 58.200 -0.019 0.000 1.043 18 S CB 1.739 64.971 63.200 0.053 0.000 1.054 18 S HN 0.189 8.572 8.310 0.121 0.000 0.516 19 A N 7.226 129.962 122.820 -0.139 0.000 1.997 19 A HA -0.207 3.870 4.320 -0.404 0.000 0.221 19 A C 2.455 179.987 177.584 -0.088 0.000 1.172 19 A CA 2.859 54.702 52.037 -0.323 0.000 0.645 19 A CB -0.303 18.255 19.000 -0.736 0.000 0.813 19 A HN 0.779 8.878 8.150 -0.086 0.000 0.454 20 R N -2.303 118.216 120.500 0.033 0.000 2.211 20 R HA -0.297 4.078 4.340 0.057 0.000 0.240 20 R C 1.691 178.005 176.300 0.023 0.000 1.144 20 R CA 2.407 58.536 56.100 0.048 0.000 0.992 20 R CB -0.074 30.268 30.300 0.070 0.000 0.869 20 R HN -0.393 7.906 8.270 0.081 0.018 0.462 21 Q N -4.976 114.842 119.800 0.029 0.000 2.171 21 Q HA 0.141 4.483 4.340 0.004 0.000 0.218 21 Q C -1.129 174.879 176.000 0.013 0.000 0.822 21 Q CA -0.688 55.128 55.803 0.022 0.000 0.987 21 Q CB 1.607 30.371 28.738 0.045 0.000 1.144 21 Q HN 0.124 8.241 8.270 0.041 0.179 0.494 22 c N 2.066 120.677 118.600 0.019 0.000 2.447 22 c HA -0.240 4.423 4.570 0.155 0.000 0.402 22 c C 0.928 174.978 174.090 -0.066 0.000 1.473 22 c CA 2.064 58.397 56.329 0.006 0.000 1.402 22 c CB -1.535 40.898 42.510 -0.130 0.000 2.435 22 c HN -0.210 7.782 8.230 -0.014 0.229 0.626 23 R N 6.824 127.256 120.500 -0.113 0.000 2.335 23 R HA -0.034 4.259 4.340 -0.077 0.000 0.223 23 R C -1.233 175.013 176.300 -0.090 0.000 0.940 23 R CA 0.231 56.270 56.100 -0.103 0.000 1.086 23 R CB 0.113 30.335 30.300 -0.130 0.000 1.073 23 R HN -0.062 8.095 8.270 -0.187 0.000 0.504 24 A N 0.460 123.231 122.820 -0.082 0.000 2.267 24 A HA 0.478 4.763 4.320 -0.058 0.000 0.315 24 A C -2.155 175.394 177.584 -0.058 0.000 1.297 24 A CA -3.238 48.763 52.037 -0.061 0.000 0.865 24 A CB 0.623 19.598 19.000 -0.042 0.000 1.165 24 A HN -0.321 7.680 8.150 -0.079 0.102 0.513 25 P HA -0.004 4.385 4.420 -0.052 0.000 0.232 25 P C -1.086 176.193 177.300 -0.036 0.000 1.738 25 P CA -0.899 62.175 63.100 -0.043 0.000 0.948 25 P CB -1.759 29.922 31.700 -0.032 0.000 1.943 26 R N 0.314 120.788 120.500 -0.043 0.000 1.972 26 R HA -0.499 3.822 4.340 -0.032 0.000 0.357 26 R C -0.496 175.793 176.300 -0.017 0.000 1.200 26 R CA 1.091 57.173 56.100 -0.029 0.000 1.089 26 R CB -0.847 29.441 30.300 -0.021 0.000 3.139 26 R HN 0.100 8.257 8.270 -0.059 0.078 0.492 27 R N -0.238 120.253 120.500 -0.013 0.000 2.331 27 R HA -0.361 3.975 4.340 -0.007 0.000 0.335 27 R C -1.239 175.053 176.300 -0.012 0.000 1.089 27 R CA 0.848 56.942 56.100 -0.009 0.000 0.921 27 R CB -0.569 29.728 30.300 -0.004 0.000 2.657 27 R HN 0.388 8.650 8.270 -0.014 0.000 0.496 28 Q N 0.230 120.021 119.800 -0.015 0.000 1.858 28 Q HA 0.087 4.418 4.340 -0.014 0.000 0.148 28 Q C -1.551 174.437 176.000 -0.020 0.000 0.613 28 Q CA 1.521 57.313 55.803 -0.017 0.000 0.901 28 Q CB 0.943 29.668 28.738 -0.022 0.000 1.050 28 Q HN 0.396 8.658 8.270 -0.014 0.000 0.263 29 G N 0.000 108.784 108.800 -0.026 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.936 3.960 -0.040 0.000 0.000 29 G CA 0.000 45.081 45.100 -0.031 0.000 0.000 29 G HN 0.000 8.273 8.290 -0.029 0.000 0.000