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 1pmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIScEPGKTF KDKcNTcRcG ADGKSAAcTL KAcPNQ 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 E HA 0.000 4.354 4.350 0.007 0.000 0.291 1 E C 0.000 176.609 176.600 0.016 0.000 1.382 1 E CA 0.000 56.406 56.400 0.011 0.000 0.976 1 E CB 0.000 29.706 29.700 0.009 0.000 0.812 2 I N -2.224 118.352 120.570 0.010 0.000 8.632 2 I HA -0.348 3.819 4.170 -0.006 0.000 0.126 2 I C -1.266 174.860 176.117 0.016 0.000 1.745 2 I CA 0.992 62.299 61.300 0.012 0.000 2.187 2 I CB 0.033 38.058 38.000 0.041 0.000 3.663 2 I HN 0.005 8.217 8.210 0.004 0.000 0.213 3 S N -0.080 115.629 115.700 0.014 0.000 2.608 3 S HA 0.366 5.058 4.470 0.044 -0.195 0.285 3 S C -1.400 173.217 174.600 0.028 0.000 1.108 3 S CA -0.248 57.967 58.200 0.024 0.000 0.858 3 S CB 1.440 64.642 63.200 0.003 0.000 1.077 3 S HN 0.157 8.467 8.310 -0.000 0.000 0.450 4 c N -1.341 117.303 118.600 0.072 0.000 3.132 4 c HA 0.153 4.751 4.570 0.046 0.000 0.336 4 c C -1.988 172.178 174.090 0.126 0.000 1.387 4 c CA -1.440 54.956 56.329 0.112 0.000 1.202 4 c CB 2.124 44.808 42.510 0.292 0.000 1.451 4 c HN 0.141 8.313 8.230 0.069 0.100 0.433 5 E N 1.068 121.355 120.200 0.145 0.000 2.220 5 E HA 0.174 4.564 4.350 0.067 0.000 0.272 5 E C -1.455 175.196 176.600 0.086 0.000 1.099 5 E CA -1.864 54.593 56.400 0.096 0.000 0.907 5 E CB -0.348 29.407 29.700 0.092 0.000 1.022 5 E HN 0.186 8.657 8.360 0.185 0.000 0.428 6 P HA -0.099 4.554 4.420 0.039 -0.210 0.267 6 P C 0.026 177.334 177.300 0.013 0.000 1.209 6 P CA 0.336 63.456 63.100 0.034 0.000 0.763 6 P CB 0.033 31.749 31.700 0.027 0.000 0.816 7 G N 4.271 113.065 108.800 -0.009 0.000 2.194 7 G HA2 -0.385 3.556 3.960 -0.031 0.000 0.236 7 G HA3 -0.385 3.567 3.960 -0.012 0.000 0.236 7 G C -0.361 174.517 174.900 -0.037 0.000 0.987 7 G CA 0.177 45.264 45.100 -0.023 0.000 0.635 7 G HN -0.056 8.136 8.290 -0.017 0.089 0.520 8 K N 0.008 120.386 120.400 -0.036 0.000 2.245 8 K HA 0.422 4.716 4.320 -0.043 0.000 0.234 8 K C -1.426 175.069 176.600 -0.175 0.000 1.021 8 K CA -2.034 54.224 56.287 -0.048 0.000 0.898 8 K CB 1.343 33.860 32.500 0.028 0.000 1.163 8 K HN -0.224 7.938 8.250 -0.014 0.080 0.459 9 T N -0.447 113.995 114.554 -0.187 0.000 2.916 9 T HA 0.186 4.172 4.350 -0.742 -0.081 0.292 9 T C -1.308 173.235 174.700 -0.261 0.000 1.055 9 T CA -1.251 60.603 62.100 -0.410 0.000 1.009 9 T CB 2.184 70.915 68.868 -0.228 0.000 1.118 9 T HN -0.044 8.147 8.240 -0.082 0.000 0.497 10 F N 0.665 120.615 119.950 -0.000 0.000 3.461 10 F HA 0.519 5.046 4.527 -0.000 0.000 0.328 10 F C -1.148 174.652 175.800 -0.000 0.000 1.160 10 F CA -1.800 56.200 58.000 -0.000 0.000 0.879 10 F CB 0.565 39.565 39.000 -0.000 0.000 1.559 10 F HN 0.015 7.676 8.300 -0.883 0.109 0.510 11 K N -0.516 120.155 120.400 0.451 0.000 2.172 11 K HA -0.113 4.325 4.320 0.195 0.000 0.203 11 K C 0.385 177.148 176.600 0.272 0.000 1.040 11 K CA 1.140 57.581 56.287 0.256 0.000 0.974 11 K CB 0.929 33.503 32.500 0.124 0.000 0.857 11 K HN 0.188 8.667 8.250 0.382 0.000 0.464 12 D N -4.009 116.465 120.400 0.123 0.000 4.259 12 D HA -0.398 4.137 4.640 -0.175 0.000 0.150 12 D C 0.349 176.665 176.300 0.027 0.000 0.731 12 D CA 2.006 55.995 54.000 -0.018 0.000 1.138 12 D CB -1.123 39.751 40.800 0.124 0.000 0.540 12 D HN -0.276 8.120 8.370 0.043 0.000 0.507 13 K N 0.019 120.457 120.400 0.064 0.000 2.558 13 K HA -0.096 4.237 4.320 0.021 0.000 0.276 13 K C 0.900 177.523 176.600 0.038 0.000 1.098 13 K CA 0.709 57.020 56.287 0.041 0.000 0.881 13 K CB 0.287 32.817 32.500 0.050 0.000 1.074 13 K HN 0.250 8.564 8.250 0.107 0.000 0.487 14 c N -2.867 115.751 118.600 0.029 0.000 2.562 14 c HA 0.138 4.722 4.570 0.023 0.000 0.266 14 c C 0.513 174.621 174.090 0.030 0.000 1.382 14 c CA -0.403 55.941 56.329 0.025 0.000 1.742 14 c CB -0.994 41.526 42.510 0.017 0.000 1.812 14 c HN 0.416 8.662 8.230 0.027 0.000 0.559 15 N N 1.165 119.888 118.700 0.038 0.000 2.104 15 N HA 0.290 5.047 4.740 0.028 0.000 0.225 15 N C -0.857 174.682 175.510 0.049 0.000 1.309 15 N CA -0.039 53.032 53.050 0.035 0.000 0.944 15 N CB 2.415 40.919 38.487 0.029 0.000 1.225 15 N HN -0.281 8.065 8.380 0.044 0.060 0.350 16 T N -0.660 113.921 114.554 0.046 0.000 2.991 16 T HA 0.377 4.777 4.350 0.083 0.000 0.303 16 T C -1.725 172.993 174.700 0.030 0.000 1.015 16 T CA -0.795 61.334 62.100 0.049 0.000 1.007 16 T CB 1.475 70.353 68.868 0.017 0.000 1.034 16 T HN -0.459 7.802 8.240 0.035 0.000 0.446 17 c N 3.852 122.481 118.600 0.049 0.000 2.451 17 c HA 0.447 5.099 4.570 -0.041 -0.106 0.391 17 c C -0.941 172.894 174.090 -0.424 0.000 1.286 17 c CA -1.521 54.764 56.329 -0.073 0.000 1.935 17 c CB 3.986 46.633 42.510 0.228 0.000 2.188 17 c HN 0.673 8.992 8.230 0.148 0.000 0.523 18 R N -0.462 119.740 120.500 -0.497 0.000 2.680 18 R HA 0.204 4.146 4.340 -0.665 0.000 0.278 18 R C -1.648 174.350 176.300 -0.504 0.000 1.582 18 R CA -1.018 54.760 56.100 -0.537 0.000 1.177 18 R CB 2.130 32.279 30.300 -0.252 0.000 1.232 18 R HN 0.336 8.340 8.270 -0.318 0.075 0.528 19 c N 6.321 124.459 118.600 -0.770 0.000 2.298 19 c HA -0.130 4.686 4.570 0.019 -0.235 0.395 19 c C 1.362 175.397 174.090 -0.091 0.000 1.526 19 c CA 0.367 56.584 56.329 -0.187 0.000 1.458 19 c CB -1.014 41.522 42.510 0.043 0.000 2.506 19 c HN 0.685 8.034 8.230 -1.468 0.000 0.604 20 G N 5.304 114.089 108.800 -0.025 0.000 2.651 20 G HA2 -0.054 3.881 3.960 -0.043 0.000 0.260 20 G HA3 -0.054 3.903 3.960 -0.006 0.000 0.260 20 G C -0.640 174.258 174.900 -0.004 0.000 1.216 20 G CA -0.745 44.343 45.100 -0.020 0.000 0.913 20 G HN 0.006 8.236 8.290 0.016 0.069 0.535 21 A N -2.019 120.798 122.820 -0.006 0.000 2.084 21 A HA -0.234 4.084 4.320 -0.002 0.000 0.221 21 A C -0.327 177.264 177.584 0.010 0.000 1.161 21 A CA 1.991 54.028 52.037 -0.000 0.000 0.653 21 A CB -0.111 18.887 19.000 -0.002 0.000 0.802 21 A HN 0.324 8.467 8.150 -0.011 0.000 0.457 22 D N -3.215 117.194 120.400 0.016 0.000 2.193 22 D HA 0.087 4.738 4.640 0.019 0.000 0.249 22 D C 0.363 176.685 176.300 0.037 0.000 1.034 22 D CA 0.081 54.094 54.000 0.022 0.000 0.902 22 D CB 2.268 43.080 40.800 0.020 0.000 1.182 22 D HN -0.491 7.831 8.370 0.014 0.056 0.436 23 G N -0.309 108.513 108.800 0.036 0.000 3.471 23 G HA2 0.008 4.150 3.960 0.068 0.000 0.254 23 G HA3 0.008 3.993 3.960 0.040 0.000 0.254 23 G C -1.237 173.692 174.900 0.047 0.000 1.199 23 G CA 0.066 45.195 45.100 0.049 0.000 1.683 23 G HN 0.479 8.786 8.290 0.028 0.000 0.625 24 K N -1.943 118.489 120.400 0.053 0.000 2.646 24 K HA 0.339 4.918 4.320 0.041 -0.234 0.177 24 K C -1.450 175.185 176.600 0.058 0.000 1.222 24 K CA -0.505 55.810 56.287 0.045 0.000 1.138 24 K CB 1.252 33.769 32.500 0.029 0.000 0.955 24 K HN -0.096 8.091 8.250 0.057 0.096 0.524 25 S N -3.131 112.619 115.700 0.084 0.000 2.703 25 S HA 0.096 4.622 4.470 0.094 0.000 0.273 25 S C -2.407 172.269 174.600 0.126 0.000 1.178 25 S CA -0.848 57.407 58.200 0.091 0.000 0.838 25 S CB 2.619 65.850 63.200 0.051 0.000 1.178 25 S HN -0.797 7.570 8.310 0.095 0.000 0.494 26 A N -1.234 121.644 122.820 0.095 0.000 2.528 26 A HA 0.131 4.572 4.320 -0.040 -0.145 0.306 26 A C -1.591 175.987 177.584 -0.009 0.000 1.042 26 A CA 0.352 52.404 52.037 0.025 0.000 0.950 26 A CB 1.510 20.599 19.000 0.149 0.000 1.374 26 A HN 0.134 8.331 8.150 0.077 0.000 0.387 27 A N 2.658 125.448 122.820 -0.050 0.000 2.520 27 A HA -0.032 4.281 4.320 -0.011 0.000 0.245 27 A C -1.183 176.374 177.584 -0.046 0.000 1.072 27 A CA 0.368 52.384 52.037 -0.035 0.000 0.761 27 A CB 0.759 19.733 19.000 -0.044 0.000 1.004 27 A HN 0.247 8.356 8.150 -0.068 0.000 0.499 28 c N 1.083 119.675 118.600 -0.012 0.000 3.017 28 c HA 0.782 5.457 4.570 -0.026 -0.121 0.380 28 c C -0.957 173.131 174.090 -0.003 0.000 1.583 28 c CA -1.724 54.603 56.329 -0.003 0.000 1.616 28 c CB 3.361 45.895 42.510 0.039 0.000 2.145 28 c HN 0.223 8.453 8.230 -0.000 0.000 0.466 29 T N 0.059 114.616 114.554 0.005 0.000 2.864 29 T HA 0.354 4.704 4.350 0.001 0.000 0.299 29 T C -1.896 172.811 174.700 0.012 0.000 1.166 29 T CA -0.785 61.317 62.100 0.003 0.000 1.007 29 T CB 1.576 70.442 68.868 -0.004 0.000 1.219 29 T HN 0.463 8.712 8.240 0.015 0.000 0.506 30 L N 1.505 122.734 121.223 0.009 0.000 2.303 30 L HA 0.376 4.726 4.340 0.016 0.000 0.266 30 L C -0.701 176.175 176.870 0.009 0.000 1.011 30 L CA -2.146 52.701 54.840 0.011 0.000 0.818 30 L CB 1.707 43.772 42.059 0.010 0.000 1.326 30 L HN 0.241 8.474 8.230 0.006 0.000 0.435 31 K N -3.861 116.545 120.400 0.010 0.000 3.533 31 K HA 0.059 4.383 4.320 0.007 0.000 0.377 31 K C -2.116 174.489 176.600 0.009 0.000 1.081 31 K CA -0.979 55.313 56.287 0.008 0.000 0.823 31 K CB 1.020 33.525 32.500 0.008 0.000 1.496 31 K HN 0.005 8.292 8.250 0.012 -0.030 0.480 32 A N -0.085 122.739 122.820 0.008 0.000 2.615 32 A HA -0.163 4.161 4.320 0.007 0.000 0.230 32 A C -0.798 176.792 177.584 0.010 0.000 1.062 32 A CA 0.708 52.750 52.037 0.008 0.000 0.758 32 A CB 0.356 19.360 19.000 0.007 0.000 0.995 32 A HN 0.058 8.212 8.150 0.007 0.000 0.511 33 c N 2.274 120.879 118.600 0.009 0.000 2.176 33 c HA 0.373 5.124 4.570 0.013 -0.172 0.329 33 c C -1.112 172.983 174.090 0.009 0.000 1.113 33 c CA -3.045 53.290 56.329 0.011 0.000 1.562 33 c CB -2.256 40.260 42.510 0.010 0.000 2.040 33 c HN -0.006 8.228 8.230 0.008 0.000 0.460 34 P HA -0.005 4.419 4.420 0.008 0.000 0.267 34 P C -1.499 175.806 177.300 0.008 0.000 1.205 34 P CA 0.362 63.467 63.100 0.009 0.000 0.765 34 P CB 0.665 32.371 31.700 0.011 0.000 0.828 35 N N 1.649 120.353 118.700 0.006 0.000 2.765 35 N HA 0.081 4.824 4.740 0.005 0.000 0.256 35 N C -0.977 174.536 175.510 0.004 0.000 0.985 35 N CA 0.242 53.295 53.050 0.005 0.000 0.980 35 N CB 1.080 39.570 38.487 0.004 0.000 1.701 35 N HN 0.230 8.613 8.380 0.006 0.000 0.683 36 Q N 0.000 119.802 119.800 0.003 0.000 2.315 36 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 36 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 36 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 36 Q HN 0.000 8.272 8.270 0.004 0.000 0.481