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 1y2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AScRTPKDcA DPcRKETGCP YGKcMNRKcK cNRC 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 4.322 4.320 0.004 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 S N 1.806 117.508 115.700 0.003 0.000 2.647 2 S HA 0.333 4.805 4.470 0.004 0.000 0.300 2 S C -0.881 173.721 174.600 0.003 0.000 1.129 2 S CA -0.352 57.850 58.200 0.003 0.000 1.029 2 S CB 1.829 65.030 63.200 0.002 0.000 1.007 2 S HN -0.203 8.108 8.310 0.003 0.000 0.484 3 c N 2.154 120.756 118.600 0.004 0.000 2.505 3 c HA 0.612 5.472 4.570 0.003 -0.288 0.358 3 c C 0.162 174.254 174.090 0.003 0.000 1.226 3 c CA -2.853 53.478 56.329 0.004 0.000 1.900 3 c CB 3.566 46.080 42.510 0.006 0.000 2.306 3 c HN 0.460 8.692 8.230 0.004 0.000 0.512 4 R N 0.097 120.599 120.500 0.002 0.000 2.310 4 R HA 0.039 4.380 4.340 0.002 0.000 0.199 4 R C -1.355 174.946 176.300 0.003 0.000 0.891 4 R CA 0.924 57.026 56.100 0.002 0.000 1.060 4 R CB 1.963 32.263 30.300 0.001 0.000 1.188 4 R HN 0.003 8.488 8.270 0.002 -0.214 0.607 5 T N -6.030 108.526 114.554 0.003 0.000 2.887 5 T HA 0.344 4.697 4.350 0.005 0.000 0.292 5 T C -1.095 173.609 174.700 0.007 0.000 1.087 5 T CA -3.439 58.663 62.100 0.005 0.000 1.009 5 T CB 1.651 70.521 68.868 0.003 0.000 1.203 5 T HN -0.804 7.438 8.240 0.003 0.000 0.518 6 P HA -0.239 4.237 4.420 0.018 -0.045 0.215 6 P C 0.959 178.270 177.300 0.018 0.000 1.157 6 P CA 2.505 65.615 63.100 0.017 0.000 0.874 6 P CB 0.316 32.028 31.700 0.021 0.000 0.790 7 K N -4.208 116.198 120.400 0.011 0.000 2.555 7 K HA -0.183 4.141 4.320 0.006 0.000 0.193 7 K C 1.765 178.362 176.600 -0.005 0.000 1.032 7 K CA 1.642 57.930 56.287 0.001 0.000 1.004 7 K CB -1.012 31.483 32.500 -0.008 0.000 0.804 7 K HN 0.154 8.410 8.250 0.010 0.000 0.496 8 D N 0.556 120.956 120.400 0.000 0.000 2.277 8 D HA -0.032 4.604 4.640 -0.006 0.000 0.208 8 D C 1.169 177.469 176.300 0.001 0.000 0.962 8 D CA 2.281 56.279 54.000 -0.002 0.000 0.865 8 D CB 0.397 41.197 40.800 0.000 0.000 0.939 8 D HN -0.192 7.950 8.370 0.004 0.231 0.510 9 c N -0.579 118.025 118.600 0.007 0.000 2.576 9 c HA 0.188 4.763 4.570 0.009 0.000 0.267 9 c C 1.032 175.129 174.090 0.012 0.000 1.364 9 c CA -0.010 56.326 56.329 0.012 0.000 1.723 9 c CB -2.423 40.099 42.510 0.020 0.000 1.778 9 c HN -0.489 7.724 8.230 0.010 0.022 0.572 10 A N 0.986 123.806 122.820 0.001 0.000 2.015 10 A HA -0.108 4.442 4.320 -0.000 -0.230 0.219 10 A C 1.457 179.029 177.584 -0.019 0.000 1.163 10 A CA 2.871 54.898 52.037 -0.016 0.000 0.646 10 A CB -0.410 18.558 19.000 -0.052 0.000 0.806 10 A HN -0.327 7.612 8.150 -0.003 0.210 0.448 11 D N -1.206 119.186 120.400 -0.013 0.000 2.106 11 D HA 0.029 4.658 4.640 -0.018 0.000 0.203 11 D C -0.706 175.593 176.300 -0.003 0.000 0.977 11 D CA 4.448 58.441 54.000 -0.012 0.000 0.844 11 D CB -1.304 39.490 40.800 -0.010 0.000 1.002 11 D HN -0.607 7.723 8.370 -0.010 0.034 0.461 12 P HA -0.201 4.223 4.420 0.006 0.000 0.215 12 P C 1.258 178.566 177.300 0.014 0.000 1.153 12 P CA 2.123 65.227 63.100 0.008 0.000 0.853 12 P CB -0.479 31.226 31.700 0.009 0.000 0.788 13 c N -2.124 116.489 118.600 0.021 0.000 2.425 13 c HA -0.286 4.305 4.570 0.035 0.000 0.277 13 c C 1.751 175.862 174.090 0.035 0.000 1.280 13 c CA 2.609 58.960 56.329 0.036 0.000 1.744 13 c CB -1.827 40.718 42.510 0.060 0.000 1.989 13 c HN 0.711 8.835 8.230 0.019 0.117 0.491 14 R N -1.685 118.825 120.500 0.018 0.000 2.237 14 R HA -0.322 3.992 4.340 0.021 0.039 0.219 14 R C 1.780 178.087 176.300 0.011 0.000 1.080 14 R CA 2.936 59.043 56.100 0.010 0.000 0.995 14 R CB -0.555 29.739 30.300 -0.010 0.000 0.875 14 R HN -0.083 8.086 8.270 0.009 0.107 0.462 15 K N -0.755 119.651 120.400 0.011 0.000 2.202 15 K HA -0.099 4.225 4.320 0.008 0.000 0.201 15 K C 1.392 178.000 176.600 0.014 0.000 1.051 15 K CA 2.416 58.709 56.287 0.010 0.000 0.977 15 K CB 0.103 32.607 32.500 0.007 0.000 0.792 15 K HN -0.265 7.802 8.250 0.011 0.189 0.469 16 E N -1.141 119.070 120.200 0.018 0.000 2.015 16 E HA -0.150 4.209 4.350 0.015 0.000 0.191 16 E C 1.855 178.468 176.600 0.022 0.000 0.991 16 E CA 2.472 58.883 56.400 0.019 0.000 0.802 16 E CB 0.559 30.272 29.700 0.022 0.000 0.759 16 E HN 0.115 8.292 8.360 0.019 0.194 0.447 17 T N -4.449 110.124 114.554 0.032 0.000 2.969 17 T HA 0.195 4.562 4.350 0.027 0.000 0.250 17 T C 0.317 175.041 174.700 0.041 0.000 1.021 17 T CA 0.439 62.561 62.100 0.037 0.000 1.003 17 T CB 1.596 70.493 68.868 0.048 0.000 1.040 17 T HN 0.285 8.426 8.240 0.037 0.120 0.492 18 G N 0.864 109.688 108.800 0.039 0.000 2.194 18 G HA2 -0.337 3.866 3.960 0.022 0.000 0.236 18 G HA3 -0.337 3.641 3.960 0.031 0.000 0.236 18 G C -0.824 174.103 174.900 0.045 0.000 0.987 18 G CA 0.494 45.614 45.100 0.033 0.000 0.635 18 G HN 0.018 8.272 8.290 0.037 0.058 0.520 19 C N 1.692 121.043 119.300 0.084 0.000 2.295 19 C HA 0.389 4.898 4.460 0.081 0.000 0.331 19 C C -0.809 174.215 174.990 0.056 0.000 1.280 19 C CA -3.678 55.421 59.018 0.135 0.000 1.746 19 C CB 0.443 28.392 27.740 0.349 0.000 2.328 19 C HN -0.431 7.771 8.230 0.090 0.082 0.521 20 P HA 0.060 4.692 4.420 -0.087 -0.264 0.228 20 P C -2.145 174.959 177.300 -0.326 0.000 1.748 20 P CA -0.568 62.415 63.100 -0.195 0.000 0.909 20 P CB -1.498 30.069 31.700 -0.223 0.000 1.882 21 Y N -0.163 120.137 120.300 -0.000 0.000 2.732 21 Y HA 0.104 4.654 4.550 -0.000 0.000 0.327 21 Y C -0.427 175.473 175.900 -0.000 0.000 1.162 21 Y CA -0.684 57.416 58.100 -0.000 0.000 1.238 21 Y CB 2.274 40.733 38.460 -0.000 0.000 1.443 21 Y HN -0.096 8.169 8.280 0.138 0.098 0.584 22 G N -2.112 106.813 108.800 0.207 0.000 2.331 22 G HA2 -0.159 3.910 3.960 0.090 0.000 0.402 22 G HA3 -0.159 3.936 3.960 0.083 -0.085 0.402 22 G C -2.385 172.559 174.900 0.072 0.000 1.275 22 G CA -0.400 44.763 45.100 0.105 0.000 1.003 22 G HN -0.139 8.313 8.290 0.271 0.000 0.500 23 K N -2.311 118.116 120.400 0.046 0.000 2.556 23 K HA 0.341 4.763 4.320 0.034 -0.081 0.274 23 K C -2.683 173.931 176.600 0.023 0.000 0.966 23 K CA -1.296 55.010 56.287 0.032 0.000 0.865 23 K CB 4.628 37.144 32.500 0.028 0.000 1.444 23 K HN 0.377 8.525 8.250 0.041 0.127 0.433 24 c N 2.445 121.055 118.600 0.017 0.000 2.379 24 c HA 0.366 5.015 4.570 0.013 -0.071 0.323 24 c C -1.030 173.066 174.090 0.010 0.000 1.262 24 c CA -1.031 55.306 56.329 0.013 0.000 1.581 24 c CB 0.228 42.745 42.510 0.010 0.000 2.221 24 c HN 0.310 8.551 8.230 0.017 0.000 0.497 25 M N 6.062 125.667 119.600 0.009 0.000 2.245 25 M HA 0.237 4.721 4.480 0.007 0.000 0.292 25 M C 1.555 177.859 176.300 0.006 0.000 1.176 25 M CA 0.411 55.715 55.300 0.007 0.000 1.035 25 M CB 2.030 34.634 32.600 0.006 0.000 1.440 25 M HN 0.779 8.937 8.290 0.009 0.137 0.494 26 N N 0.823 119.526 118.700 0.005 0.000 2.069 26 N HA -0.298 4.444 4.740 0.004 0.000 0.196 26 N C 0.041 175.553 175.510 0.004 0.000 1.024 26 N CA 2.939 55.992 53.050 0.004 0.000 0.869 26 N CB -0.271 38.218 38.487 0.003 0.000 1.035 26 N HN 0.464 8.847 8.380 0.005 0.000 0.434 27 R N -3.128 117.374 120.500 0.004 0.000 2.635 27 R HA 0.178 4.521 4.340 0.004 0.000 0.393 27 R C -1.697 174.606 176.300 0.004 0.000 1.070 27 R CA -1.066 55.036 56.100 0.004 0.000 1.118 27 R CB -1.023 29.279 30.300 0.003 0.000 1.341 27 R HN 0.038 8.310 8.270 0.004 0.000 0.628 28 K N -1.644 118.759 120.400 0.005 0.000 2.439 28 K HA 0.211 4.534 4.320 0.005 0.000 0.260 28 K C -2.492 174.112 176.600 0.007 0.000 1.032 28 K CA -1.526 54.764 56.287 0.006 0.000 0.882 28 K CB 4.149 36.652 32.500 0.005 0.000 1.420 28 K HN -0.429 7.676 8.250 0.005 0.148 0.455 29 c N 0.016 118.621 118.600 0.008 0.000 2.482 29 c HA 0.575 5.152 4.570 0.011 0.000 0.317 29 c C -1.383 172.714 174.090 0.012 0.000 1.197 29 c CA -1.169 55.166 56.329 0.010 0.000 1.432 29 c CB 0.961 43.477 42.510 0.009 0.000 2.062 29 c HN 0.375 8.609 8.230 0.007 0.000 0.471 30 K N 5.968 126.377 120.400 0.016 0.000 2.371 30 K HA 0.485 4.814 4.320 0.016 0.000 0.251 30 K C -1.971 174.645 176.600 0.028 0.000 0.934 30 K CA -1.875 54.423 56.287 0.019 0.000 0.798 30 K CB 4.132 36.642 32.500 0.016 0.000 1.204 30 K HN 0.944 9.113 8.250 0.017 0.092 0.427 31 c N 3.280 121.898 118.600 0.029 0.000 2.562 31 c HA 0.313 4.918 4.570 0.058 0.000 0.332 31 c C -0.875 173.239 174.090 0.040 0.000 1.201 31 c CA -2.043 54.312 56.329 0.044 0.000 1.803 31 c CB 2.508 45.043 42.510 0.041 0.000 2.328 31 c HN 0.560 8.804 8.230 0.023 0.000 0.500 32 N N 3.735 122.470 118.700 0.058 0.000 3.324 32 N HA 0.024 4.766 4.740 0.003 0.000 0.302 32 N C -1.508 174.009 175.510 0.011 0.000 1.360 32 N CA -1.164 51.897 53.050 0.019 0.000 1.190 32 N CB -0.826 37.654 38.487 -0.012 0.000 1.462 32 N HN 0.202 8.641 8.380 0.097 0.000 0.532 33 R N 1.964 122.472 120.500 0.014 0.000 2.402 33 R HA -0.194 4.158 4.340 0.020 0.000 0.331 33 R C -0.587 175.708 176.300 -0.008 0.000 1.040 33 R CA 0.883 56.989 56.100 0.010 0.000 0.980 33 R CB -0.570 29.737 30.300 0.011 0.000 0.967 33 R HN -0.363 7.846 8.270 0.016 0.070 0.440 34 C N 0.000 119.292 119.300 -0.014 0.000 2.653 34 C HA 0.000 4.445 4.460 -0.025 0.000 0.325 34 C CA 0.000 59.002 59.018 -0.026 0.000 1.963 34 C CB 0.000 27.707 27.740 -0.055 0.000 2.134 34 C HN 0.000 8.228 8.230 -0.004 0.000 0.568