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 3lo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGRLXAFcc 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.381 177.584 -0.338 0.000 1.274 1 A CA 0.000 51.899 52.037 -0.229 0.000 0.836 1 A CB 0.000 18.829 19.000 -0.285 0.000 0.831 2 c N -0.222 118.077 118.600 -0.503 0.000 2.595 2 c HA 0.958 5.522 4.570 -0.010 0.000 0.338 2 c C -1.103 172.527 174.090 -0.766 0.000 1.219 2 c CA -0.554 55.439 56.329 -0.561 0.000 1.811 2 c CB 1.018 43.118 42.510 -0.683 0.000 2.313 2 c HN 0.720 nan 8.230 nan 0.000 0.499 3 Y N -0.767 119.391 120.300 -0.238 0.000 2.470 3 Y HA 0.384 4.929 4.550 -0.009 0.000 0.341 3 Y C -0.186 175.723 175.900 0.015 0.000 1.021 3 Y CA -0.676 57.385 58.100 -0.064 0.000 1.025 3 Y CB 0.998 39.422 38.460 -0.059 0.000 1.266 3 Y HN 0.589 nan 8.280 nan 0.000 0.448 4 c N 4.350 123.095 118.600 0.242 0.000 2.349 4 c HA 0.492 5.056 4.570 -0.010 0.000 0.348 4 c C 0.258 174.441 174.090 0.154 0.000 1.223 4 c CA -0.690 55.770 56.329 0.218 0.000 1.746 4 c CB -1.339 41.238 42.510 0.111 0.000 2.360 4 c HN 0.671 nan 8.230 nan 0.000 0.533 5 R N 3.308 123.892 120.500 0.140 0.000 2.637 5 R HA 0.748 5.082 4.340 -0.010 0.000 0.291 5 R C -1.036 175.316 176.300 0.087 0.000 0.963 5 R CA -0.547 55.611 56.100 0.096 0.000 0.901 5 R CB 1.818 32.154 30.300 0.060 0.000 1.160 5 R HN 0.623 nan 8.270 nan 0.000 0.457 6 I N 3.264 123.879 120.570 0.075 0.000 2.465 6 I HA 0.286 4.450 4.170 -0.010 0.000 0.291 6 I C -1.199 174.942 176.117 0.040 0.000 1.014 6 I CA -1.644 59.694 61.300 0.063 0.000 1.093 6 I CB 2.318 40.363 38.000 0.074 0.000 1.267 6 I HN 0.551 nan 8.210 nan 0.000 0.431 7 P HA 0.406 nan 4.420 nan 0.000 0.257 7 P C -0.181 177.135 177.300 0.027 0.000 1.241 7 P CA 0.240 63.357 63.100 0.029 0.000 0.816 7 P CB 1.042 32.753 31.700 0.019 0.000 1.150 8 A N -0.970 121.863 122.820 0.022 0.000 2.586 8 A HA 0.496 4.810 4.320 -0.010 0.000 0.290 8 A C -0.746 176.844 177.584 0.010 0.000 1.086 8 A CA -0.595 51.452 52.037 0.017 0.000 0.665 8 A CB 0.376 19.380 19.000 0.007 0.000 1.279 8 A HN 0.083 nan 8.150 nan 0.000 0.423 9 c N 0.594 119.197 118.600 0.006 0.000 2.700 9 c HA 0.490 5.054 4.570 -0.010 0.000 0.397 9 c C 0.917 174.994 174.090 -0.021 0.000 1.301 9 c CA 0.250 56.576 56.329 -0.005 0.000 2.219 9 c CB -0.899 41.607 42.510 -0.007 0.000 2.699 9 c HN 0.772 nan 8.230 nan 0.000 0.669 10 I N 0.718 121.266 120.570 -0.036 0.000 2.664 10 I HA 0.673 4.837 4.170 -0.010 0.000 0.308 10 I C 0.494 176.591 176.117 -0.033 0.000 0.984 10 I CA -0.501 60.773 61.300 -0.043 0.000 1.213 10 I CB 0.810 38.769 38.000 -0.069 0.000 1.379 10 I HN 0.728 nan 8.210 nan 0.000 0.501 11 A N 3.941 126.744 122.820 -0.029 0.000 2.584 11 A HA 0.384 4.698 4.320 -0.010 0.000 0.239 11 A C 1.378 178.950 177.584 -0.020 0.000 1.043 11 A CA 0.700 52.723 52.037 -0.022 0.000 0.756 11 A CB -1.080 17.908 19.000 -0.020 0.000 0.963 11 A HN 2.032 nan 8.150 nan 0.000 0.511 12 G N 1.702 110.495 108.800 -0.012 0.000 2.194 12 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.236 12 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.236 12 G C -0.020 174.885 174.900 0.009 0.000 0.987 12 G CA 0.479 45.577 45.100 -0.003 0.000 0.635 12 G HN 0.888 nan 8.290 nan 0.000 0.520 13 E N -0.610 119.593 120.200 0.005 0.000 2.281 13 E HA 0.749 5.093 4.350 -0.010 0.000 0.262 13 E C -0.147 176.454 176.600 0.001 0.000 0.933 13 E CA -0.985 55.431 56.400 0.027 0.000 0.809 13 E CB 1.746 31.459 29.700 0.022 0.000 1.242 13 E HN 0.201 nan 8.360 nan 0.000 0.418 14 R N 0.675 121.179 120.500 0.008 0.000 2.740 14 R HA 0.327 4.661 4.340 -0.010 0.000 0.282 14 R C -0.829 175.353 176.300 -0.197 0.000 0.969 14 R CA -0.765 55.240 56.100 -0.158 0.000 0.918 14 R CB 1.513 31.611 30.300 -0.338 0.000 1.175 14 R HN 0.332 nan 8.270 nan 0.000 0.464 15 R N 2.818 123.186 120.500 -0.220 0.000 2.267 15 R HA 0.097 4.431 4.340 -0.010 0.000 0.319 15 R C -0.526 175.629 176.300 -0.242 0.000 1.067 15 R CA 0.248 56.276 56.100 -0.120 0.000 0.936 15 R CB 0.461 30.735 30.300 -0.045 0.000 1.006 15 R HN 0.707 nan 8.270 nan 0.000 0.452 16 Y N 2.802 123.134 120.300 0.054 0.000 2.481 16 Y HA 0.361 4.902 4.550 -0.016 0.000 0.247 16 Y C 1.106 177.124 175.900 0.196 0.000 1.151 16 Y CA 0.538 58.706 58.100 0.113 0.000 1.238 16 Y CB 1.723 40.253 38.460 0.117 0.000 1.179 16 Y HN 0.879 nan 8.280 nan 0.000 0.524 17 G N -1.016 107.987 108.800 0.339 0.000 2.392 17 G HA2 0.379 4.333 3.960 -0.010 0.000 0.260 17 G HA3 0.379 4.333 3.960 -0.010 0.000 0.260 17 G C -1.298 173.744 174.900 0.236 0.000 1.226 17 G CA -0.636 44.622 45.100 0.263 0.000 0.913 17 G HN -0.209 nan 8.290 nan 0.000 0.483 18 T N -0.661 113.987 114.554 0.156 0.000 2.916 18 T HA 0.603 4.947 4.350 -0.010 0.000 0.305 18 T C -0.792 173.940 174.700 0.053 0.000 1.119 18 T CA -0.252 61.917 62.100 0.114 0.000 1.008 18 T CB 1.433 70.341 68.868 0.067 0.000 1.129 18 T HN 0.871 nan 8.240 nan 0.000 0.480 19 c N 2.171 120.818 118.600 0.079 0.000 2.562 19 c HA 0.786 5.350 4.570 -0.010 0.000 0.332 19 c C -0.320 173.811 174.090 0.069 0.000 1.201 19 c CA -0.977 55.373 56.329 0.036 0.000 1.803 19 c CB 0.343 42.888 42.510 0.058 0.000 2.328 19 c HN 0.809 nan 8.230 nan 0.000 0.500 20 I N 1.665 122.275 120.570 0.068 0.000 2.466 20 I HA 0.351 4.515 4.170 -0.010 0.000 0.289 20 I C -1.265 174.954 176.117 0.170 0.000 1.026 20 I CA -0.327 61.031 61.300 0.095 0.000 1.078 20 I CB 1.384 39.416 38.000 0.053 0.000 1.249 20 I HN 0.677 nan 8.210 nan 0.000 0.429 21 Y N 6.314 126.622 120.300 0.013 0.000 2.441 21 Y HA 0.284 4.827 4.550 -0.012 0.000 0.345 21 Y C -0.528 175.381 175.900 0.015 0.000 1.129 21 Y CA -0.946 57.163 58.100 0.015 0.000 1.333 21 Y CB 0.512 38.989 38.460 0.027 0.000 1.104 21 Y HN 0.703 nan 8.280 nan 0.000 0.551 22 Q N 3.703 123.458 119.800 -0.074 0.000 2.464 22 Q HA -0.131 4.203 4.340 -0.010 0.000 0.286 22 Q C 0.957 176.909 176.000 -0.081 0.000 1.343 22 Q CA 1.176 56.896 55.803 -0.138 0.000 0.772 22 Q CB -1.491 27.066 28.738 -0.301 0.000 1.160 22 Q HN 1.523 nan 8.270 nan 0.000 0.422 23 G N -0.765 108.018 108.800 -0.029 0.000 2.179 23 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.260 23 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.260 23 G C -0.139 174.760 174.900 -0.002 0.000 0.977 23 G CA 0.295 45.386 45.100 -0.015 0.000 0.641 23 G HN 0.175 nan 8.290 nan 0.000 0.533 24 R N -0.443 120.063 120.500 0.010 0.000 2.599 24 R HA 0.732 5.066 4.340 -0.010 0.000 0.295 24 R C 0.374 176.719 176.300 0.073 0.000 0.963 24 R CA -0.748 55.373 56.100 0.035 0.000 0.883 24 R CB 1.428 31.746 30.300 0.030 0.000 1.171 24 R HN 0.235 nan 8.270 nan 0.000 0.450 28 F N 2.669 122.663 119.950 0.074 0.000 2.404 28 F HA 0.612 5.143 4.527 0.007 0.000 0.358 28 F C -0.122 175.769 175.800 0.151 0.000 1.120 28 F CA -0.907 57.149 58.000 0.094 0.000 1.144 28 F CB 0.669 39.717 39.000 0.079 0.000 1.133 28 F HN 0.664 nan 8.300 nan 0.000 0.495 29 c N 5.162 123.587 118.600 -0.291 0.000 2.498 29 c HA 0.776 5.340 4.570 -0.010 0.000 0.316 29 c C -0.455 173.526 174.090 -0.182 0.000 1.209 29 c CA -0.922 55.342 56.329 -0.109 0.000 1.518 29 c CB 0.044 42.558 42.510 0.008 0.000 2.147 29 c HN 0.969 nan 8.230 nan 0.000 0.483 30 c N 0.000 118.618 118.600 0.029 0.000 2.653 30 c HA 0.000 4.564 4.570 -0.010 0.000 0.325 30 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 30 c CB 0.000 42.323 42.510 -0.312 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568