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 1qk7_8_A DATA FIRST_RESID 1 DATA SEQUENCE GcLGDKcDYN NGccSGYVcS RTWKWcVLAG PW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.808 174.900 -0.154 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 2 c N 0.433 118.812 118.600 -0.369 0.000 2.696 2 c HA 0.119 4.522 4.570 -0.278 0.000 0.264 2 c C -0.116 173.676 174.090 -0.497 0.000 1.288 2 c CA -1.404 54.627 56.329 -0.496 0.000 1.717 2 c CB -0.275 41.803 42.510 -0.720 0.000 1.893 2 c HN 0.104 8.075 8.230 -0.432 0.000 0.577 3 L N 0.731 121.716 121.223 -0.397 0.000 2.584 3 L HA -0.059 4.666 4.340 0.220 -0.253 0.272 3 L C 0.503 177.317 176.870 -0.094 0.000 1.195 3 L CA 1.506 56.361 54.840 0.024 0.000 0.920 3 L CB 0.110 42.331 42.059 0.270 0.000 1.173 3 L HN -0.405 7.571 8.230 -0.344 0.048 0.489 4 G N 5.898 114.618 108.800 -0.133 0.000 2.380 4 G HA2 -0.252 3.564 3.960 -0.240 0.000 0.197 4 G HA3 -0.252 3.337 3.960 -0.618 0.000 0.197 4 G C -0.835 174.029 174.900 -0.060 0.000 1.001 4 G CA -0.793 44.137 45.100 -0.283 0.000 0.668 4 G HN -0.171 8.186 8.290 0.113 0.000 0.483 5 D N 2.601 123.011 120.400 0.016 0.000 2.368 5 D HA 0.046 4.698 4.640 0.021 0.000 0.240 5 D C -0.674 175.717 176.300 0.152 0.000 1.169 5 D CA 0.668 54.699 54.000 0.051 0.000 0.906 5 D CB 1.450 42.255 40.800 0.008 0.000 1.187 5 D HN -0.443 7.860 8.370 -0.013 0.060 0.435 6 K N 0.197 120.669 120.400 0.120 0.000 2.118 6 K HA 0.356 4.999 4.320 0.223 -0.190 0.267 6 K C -0.424 176.247 176.600 0.119 0.000 0.991 6 K CA -0.861 55.516 56.287 0.151 0.000 0.916 6 K CB 1.637 34.203 32.500 0.110 0.000 1.041 6 K HN -0.015 8.281 8.250 0.077 0.000 0.455 7 c N 1.579 120.249 118.600 0.117 0.000 3.090 7 c HA 0.307 4.918 4.570 0.069 0.000 0.305 7 c C -1.774 172.351 174.090 0.058 0.000 1.292 7 c CA -1.669 54.705 56.329 0.074 0.000 1.482 7 c CB 3.177 45.724 42.510 0.060 0.000 1.897 7 c HN 0.101 8.313 8.230 0.140 0.102 0.469 8 D N 1.236 121.671 120.400 0.059 0.000 3.239 8 D HA 0.031 4.716 4.640 0.075 0.000 0.265 8 D C -0.091 176.280 176.300 0.118 0.000 1.442 8 D CA 1.287 55.340 54.000 0.088 0.000 1.178 8 D CB 1.559 42.423 40.800 0.105 0.000 1.198 8 D HN 0.196 8.602 8.370 0.060 0.000 0.366 9 Y N -2.470 117.833 120.300 0.005 0.000 3.194 9 Y HA -0.034 4.511 4.550 -0.008 0.000 0.205 9 Y C -1.180 174.722 175.900 0.003 0.000 1.058 9 Y CA 1.285 59.383 58.100 -0.002 0.000 1.568 9 Y CB 1.425 39.881 38.460 -0.006 0.000 1.421 9 Y HN -0.437 7.943 8.280 0.167 0.000 0.394 10 N N -0.327 118.522 118.700 0.248 0.000 2.238 10 N HA 0.100 4.928 4.740 0.146 0.000 0.222 10 N C -0.076 175.486 175.510 0.087 0.000 1.133 10 N CA -0.030 53.108 53.050 0.146 0.000 0.854 10 N CB -0.379 38.175 38.487 0.112 0.000 1.041 10 N HN -0.038 8.486 8.380 0.240 0.000 0.510 11 N N 0.053 118.801 118.700 0.080 0.000 2.135 11 N HA -0.092 4.679 4.740 0.051 0.000 0.186 11 N C 0.240 175.777 175.510 0.046 0.000 1.027 11 N CA 0.689 53.773 53.050 0.056 0.000 0.849 11 N CB 0.875 39.396 38.487 0.057 0.000 1.002 11 N HN -0.204 8.161 8.380 0.094 0.071 0.425 12 G N -0.675 108.151 108.800 0.043 0.000 3.383 12 G HA2 -0.276 3.706 3.960 0.037 0.000 0.685 12 G HA3 -0.276 3.705 3.960 0.035 0.000 0.685 12 G C -1.086 173.840 174.900 0.042 0.000 1.104 12 G CA -0.650 44.473 45.100 0.039 0.000 0.957 12 G HN -0.305 8.010 8.290 0.042 0.000 0.461 13 c N 1.515 120.147 118.600 0.054 0.000 2.757 13 c HA 0.170 4.774 4.570 0.057 0.000 0.303 13 c C 0.681 174.813 174.090 0.071 0.000 1.745 13 c CA -0.914 55.459 56.329 0.073 0.000 2.052 13 c CB 0.555 43.139 42.510 0.123 0.000 1.970 13 c HN 0.111 8.370 8.230 0.049 0.000 0.586 14 c N 0.837 119.480 118.600 0.072 0.000 2.633 14 c HA -0.040 4.545 4.570 0.025 0.000 0.345 14 c C 0.479 174.665 174.090 0.159 0.000 1.384 14 c CA -0.093 56.273 56.329 0.062 0.000 2.418 14 c CB 0.666 43.120 42.510 -0.093 0.000 2.425 14 c HN 0.435 8.702 8.230 0.062 0.000 0.705 15 S N 2.863 118.641 115.700 0.131 0.000 2.481 15 S HA -0.214 4.308 4.470 0.086 0.000 0.282 15 S C 0.537 175.228 174.600 0.152 0.000 1.243 15 S CA 2.413 60.681 58.200 0.113 0.000 1.078 15 S CB -0.282 62.964 63.200 0.076 0.000 0.916 15 S HN 0.504 8.871 8.310 0.095 0.000 0.495 16 G N 4.728 113.587 108.800 0.100 0.000 2.241 16 G HA2 -0.386 3.578 3.960 0.008 0.000 0.244 16 G HA3 -0.386 3.571 3.960 -0.004 0.000 0.244 16 G C -1.329 173.559 174.900 -0.019 0.000 0.998 16 G CA -0.180 44.936 45.100 0.026 0.000 0.621 16 G HN 0.407 8.746 8.290 0.081 0.000 0.519 17 Y N 0.503 120.813 120.300 0.017 0.000 2.299 17 Y HA 0.059 4.723 4.550 0.038 -0.091 0.326 17 Y C 0.005 175.916 175.900 0.017 0.000 1.164 17 Y CA 1.573 59.693 58.100 0.033 0.000 1.234 17 Y CB 1.286 39.780 38.460 0.057 0.000 1.219 17 Y HN -0.627 7.649 8.280 0.342 0.210 0.497 18 V N 1.996 121.979 119.914 0.114 0.000 2.966 18 V HA 0.191 4.329 4.120 0.029 0.000 0.317 18 V C -0.919 175.199 176.094 0.040 0.000 1.070 18 V CA -2.211 60.113 62.300 0.039 0.000 1.008 18 V CB 2.980 34.787 31.823 -0.026 0.000 1.070 18 V HN 0.750 8.984 8.190 0.074 0.000 0.457 19 c N 4.987 123.569 118.600 -0.030 0.000 2.303 19 c HA 0.169 4.738 4.570 -0.002 0.000 0.341 19 c C 0.405 174.404 174.090 -0.151 0.000 1.244 19 c CA -1.551 54.742 56.329 -0.061 0.000 1.765 19 c CB -1.008 41.451 42.510 -0.086 0.000 2.379 19 c HN 0.436 8.632 8.230 -0.056 0.000 0.530 20 S N 8.092 123.673 115.700 -0.199 0.000 2.455 20 S HA 0.100 4.375 4.470 -0.325 0.000 0.278 20 S C 0.584 175.001 174.600 -0.306 0.000 1.216 20 S CA 0.629 58.630 58.200 -0.332 0.000 1.055 20 S CB 0.630 63.517 63.200 -0.522 0.000 0.939 20 S HN 0.178 8.388 8.310 -0.168 0.000 0.494 21 R N 6.612 126.919 120.500 -0.322 0.000 2.276 21 R HA -0.108 4.120 4.340 -0.187 0.000 0.203 21 R C 0.571 176.679 176.300 -0.319 0.000 1.017 21 R CA 2.449 58.393 56.100 -0.260 0.000 1.010 21 R CB -0.086 30.071 30.300 -0.240 0.000 0.900 21 R HN 0.419 8.490 8.270 -0.333 0.000 0.469 22 T N -1.132 113.078 114.554 -0.573 0.000 2.983 22 T HA -0.069 3.961 4.350 -0.532 0.000 0.250 22 T C 0.637 174.979 174.700 -0.598 0.000 1.037 22 T CA 1.958 63.567 62.100 -0.817 0.000 1.142 22 T CB 0.305 68.276 68.868 -1.495 0.000 0.876 22 T HN -0.048 7.744 8.240 -0.664 0.050 0.455 23 W N -1.973 119.211 121.300 -0.194 0.000 3.114 23 W HA 0.064 4.747 4.660 0.039 0.000 0.279 23 W C -0.484 176.062 176.519 0.044 0.000 1.277 23 W CA -1.113 56.172 57.345 -0.099 0.000 1.630 23 W CB 0.693 29.820 29.460 -0.556 0.000 1.087 23 W HN -0.555 7.079 8.180 -0.910 0.000 0.637 24 K N -5.672 114.783 120.400 0.091 0.000 3.192 24 K HA -0.321 4.101 4.320 0.037 -0.079 0.278 24 K C -1.540 175.215 176.600 0.259 0.000 1.164 24 K CA 0.986 57.349 56.287 0.126 0.000 0.816 24 K CB -2.926 29.669 32.500 0.158 0.000 1.256 24 K HN 0.047 8.108 8.250 -0.100 0.129 0.497 25 W N -4.765 116.627 121.300 0.153 0.000 3.031 25 W HA 0.627 5.502 4.660 0.090 -0.161 0.337 25 W C -1.516 175.088 176.519 0.142 0.000 1.187 25 W CA -3.105 54.319 57.345 0.131 0.000 1.166 25 W CB 1.711 31.258 29.460 0.145 0.000 1.437 25 W HN -0.887 7.268 8.180 -0.009 0.020 0.551 26 c N 5.116 124.031 118.600 0.525 0.000 2.610 26 c HA 0.466 5.385 4.570 0.239 -0.205 0.382 26 c C -0.265 174.238 174.090 0.689 0.000 1.287 26 c CA 0.815 57.388 56.329 0.406 0.000 1.640 26 c CB -2.483 40.172 42.510 0.242 0.000 2.335 26 c HN 0.431 8.848 8.230 0.490 0.107 0.577 27 V N 5.097 125.261 119.914 0.416 0.000 2.834 27 V HA 0.301 4.952 4.120 0.886 0.000 0.313 27 V C -0.894 175.337 176.094 0.228 0.000 1.060 27 V CA -1.927 60.670 62.300 0.495 0.000 0.989 27 V CB 1.922 33.828 31.823 0.140 0.000 1.041 27 V HN 0.350 8.641 8.190 0.168 0.000 0.459 28 L N 2.318 123.535 121.223 -0.010 0.000 2.417 28 L HA 0.013 3.736 4.340 -1.028 0.000 0.268 28 L C -0.040 176.702 176.870 -0.214 0.000 1.158 28 L CA -0.199 54.335 54.840 -0.511 0.000 0.819 28 L CB 1.450 43.214 42.059 -0.492 0.000 1.112 28 L HN 0.246 8.612 8.230 0.228 0.000 0.458 29 A N 5.313 127.993 122.820 -0.234 0.000 2.797 29 A HA 0.083 4.358 4.320 -0.076 0.000 0.296 29 A C -0.629 176.895 177.584 -0.101 0.000 1.580 29 A CA 0.518 52.483 52.037 -0.120 0.000 1.277 29 A CB -1.174 17.759 19.000 -0.112 0.000 1.101 29 A HN 0.604 8.555 8.150 -0.331 0.000 0.562 30 G N 2.703 111.474 108.800 -0.050 0.000 2.721 30 G HA2 0.181 4.089 3.960 -0.086 0.000 0.296 30 G HA3 0.181 4.114 3.960 -0.044 0.000 0.296 30 G C -2.416 172.523 174.900 0.065 0.000 1.383 30 G CA -0.159 44.922 45.100 -0.032 0.000 0.788 30 G HN -0.455 7.828 8.290 -0.012 0.000 0.500 31 P HA 0.101 4.591 4.420 0.116 0.000 0.233 31 P C -0.600 176.877 177.300 0.296 0.000 1.167 31 P CA 0.072 63.272 63.100 0.166 0.000 0.770 31 P CB 0.404 32.196 31.700 0.154 0.000 0.837 32 W N 0.000 121.321 121.300 0.035 0.000 0.000 32 W HA 0.000 4.689 4.660 0.049 0.000 0.000 32 W CA 0.000 57.379 57.345 0.057 0.000 0.000 32 W CB 0.000 29.500 29.460 0.066 0.000 0.000 32 W HN 0.000 8.384 8.180 0.421 0.049 0.000