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 1q3j_4_A DATA FIRST_RESID 1 DATA SEQUENCE cIKNGNGcQP NGSQGNccSG YcHKQPGWVA GYcRRK 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 c HA 0.000 4.578 4.570 0.013 0.000 0.325 1 c C 0.000 174.102 174.090 0.020 0.000 1.270 1 c CA 0.000 56.338 56.329 0.014 0.000 1.963 1 c CB 0.000 42.520 42.510 0.016 0.000 2.134 2 I N 0.905 121.492 120.570 0.028 0.000 6.173 2 I HA -0.435 3.766 4.170 0.052 0.000 0.126 2 I C -1.492 174.643 176.117 0.030 0.000 1.821 2 I CA 0.255 61.579 61.300 0.041 0.000 2.040 2 I CB -1.748 36.281 38.000 0.048 0.000 3.448 2 I HN 0.438 8.665 8.210 0.028 0.000 0.170 3 K N 1.154 121.565 120.400 0.019 0.000 2.234 3 K HA 0.036 4.352 4.320 -0.008 0.000 0.282 3 K C -0.099 176.497 176.600 -0.006 0.000 1.039 3 K CA -0.989 55.297 56.287 -0.002 0.000 0.928 3 K CB 0.910 33.403 32.500 -0.011 0.000 1.039 3 K HN -0.161 8.101 8.250 0.020 0.000 0.470 4 N N 7.746 126.418 118.700 -0.047 0.000 3.127 4 N HA -0.024 4.964 4.740 -0.040 -0.272 0.317 4 N C -0.521 174.863 175.510 -0.210 0.000 1.242 4 N CA 0.497 53.470 53.050 -0.128 0.000 1.203 4 N CB -0.879 37.489 38.487 -0.198 0.000 1.462 4 N HN 0.656 9.006 8.380 -0.050 0.000 0.546 5 G N -0.140 108.609 108.800 -0.086 0.000 4.180 5 G HA2 -0.110 3.770 3.960 -0.134 0.000 0.166 5 G HA3 -0.110 3.784 3.960 -0.110 0.000 0.166 5 G C -0.412 174.473 174.900 -0.025 0.000 0.816 5 G CA 0.299 45.345 45.100 -0.089 0.000 0.880 5 G HN 0.261 8.472 8.290 -0.007 0.074 0.399 6 N N 3.235 121.932 118.700 -0.005 0.000 2.357 6 N HA -0.109 4.625 4.740 -0.010 0.000 0.257 6 N C 0.684 176.195 175.510 0.002 0.000 1.250 6 N CA 0.946 53.996 53.050 -0.001 0.000 0.862 6 N CB 1.481 39.972 38.487 0.007 0.000 1.066 6 N HN -0.469 7.908 8.380 -0.006 0.000 0.468 7 G N 3.229 112.024 108.800 -0.008 0.000 2.778 7 G HA2 -0.090 3.855 3.960 -0.024 0.000 0.287 7 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.287 7 G C -0.844 174.054 174.900 -0.004 0.000 0.747 7 G CA -0.086 45.007 45.100 -0.012 0.000 1.961 7 G HN 0.425 8.710 8.290 -0.009 0.000 0.539 8 c N 3.932 122.528 118.600 -0.006 0.000 2.492 8 c HA -0.065 4.509 4.570 0.006 0.000 0.279 8 c C -0.054 174.035 174.090 -0.001 0.000 1.335 8 c CA 0.042 56.372 56.329 0.000 0.000 1.734 8 c CB 0.305 42.817 42.510 0.002 0.000 2.027 8 c HN -0.071 8.126 8.230 -0.012 0.026 0.496 9 Q N -1.583 118.213 119.800 -0.006 0.000 2.965 9 Q HA 0.500 4.843 4.340 0.005 0.000 0.288 9 Q C -2.124 173.890 176.000 0.022 0.000 0.974 9 Q CA -2.436 53.370 55.803 0.004 0.000 0.849 9 Q CB -0.104 28.632 28.738 -0.003 0.000 1.280 9 Q HN -0.413 7.846 8.270 -0.019 0.000 0.441 10 P HA -0.079 4.367 4.420 0.044 0.000 0.214 10 P C -0.736 176.582 177.300 0.031 0.000 1.162 10 P CA 2.195 65.313 63.100 0.030 0.000 0.871 10 P CB 0.419 32.130 31.700 0.018 0.000 0.783 11 N N -4.541 114.170 118.700 0.018 0.000 2.471 11 N HA 0.017 4.763 4.740 0.012 0.000 0.264 11 N C -0.446 175.068 175.510 0.006 0.000 1.493 11 N CA -0.370 52.688 53.050 0.012 0.000 0.932 11 N CB -0.898 37.596 38.487 0.011 0.000 1.405 11 N HN -0.077 8.312 8.380 0.014 0.000 0.505 12 G N -1.581 107.222 108.800 0.006 0.000 2.323 12 G HA2 -0.339 3.623 3.960 0.004 0.000 0.292 12 G HA3 -0.339 3.621 3.960 0.001 0.000 0.292 12 G C -0.089 174.813 174.900 0.004 0.000 1.040 12 G CA 0.513 45.615 45.100 0.004 0.000 0.942 12 G HN -0.094 8.200 8.290 0.008 0.000 0.506 13 S N -1.876 113.827 115.700 0.006 0.000 2.818 13 S HA 0.069 4.542 4.470 0.005 0.000 0.251 13 S C -0.597 174.007 174.600 0.006 0.000 1.083 13 S CA 0.967 59.170 58.200 0.005 0.000 0.871 13 S CB 1.022 64.225 63.200 0.005 0.000 0.831 13 S HN -0.147 8.167 8.310 0.007 0.000 0.470 14 Q N -0.295 119.508 119.800 0.007 0.000 2.430 14 Q HA 0.128 4.473 4.340 0.007 0.000 0.253 14 Q C -1.940 174.064 176.000 0.007 0.000 0.945 14 Q CA 0.267 56.074 55.803 0.007 0.000 0.964 14 Q CB 2.123 30.865 28.738 0.006 0.000 1.460 14 Q HN -0.278 7.996 8.270 0.007 0.000 0.428 15 G N 2.285 111.090 108.800 0.009 0.000 2.380 15 G HA2 -0.017 3.948 3.960 0.008 0.000 0.305 15 G HA3 -0.017 4.173 3.960 0.008 -0.225 0.305 15 G C -2.618 172.290 174.900 0.013 0.000 1.672 15 G CA 0.739 45.845 45.100 0.009 0.000 0.904 15 G HN 0.008 8.304 8.290 0.009 0.000 0.686 16 N N 1.697 120.406 118.700 0.015 0.000 2.516 16 N HA 0.150 4.904 4.740 0.023 0.000 0.268 16 N C -1.910 173.614 175.510 0.024 0.000 1.096 16 N CA 0.120 53.182 53.050 0.020 0.000 0.954 16 N CB 2.296 40.794 38.487 0.018 0.000 1.676 16 N HN 0.157 8.545 8.380 0.014 0.000 0.490 17 c N 1.176 119.795 118.600 0.033 0.000 2.783 17 c HA 0.350 4.938 4.570 0.031 0.000 0.312 17 c C 1.171 175.287 174.090 0.044 0.000 1.182 17 c CA -0.972 55.380 56.329 0.038 0.000 1.432 17 c CB 1.577 44.115 42.510 0.047 0.000 1.933 17 c HN 0.460 8.712 8.230 0.036 0.000 0.473 18 c N 4.408 123.031 118.600 0.038 0.000 2.403 18 c HA -0.265 4.323 4.570 0.031 0.000 0.277 18 c C 1.770 175.888 174.090 0.047 0.000 1.248 18 c CA 2.564 58.914 56.329 0.036 0.000 1.762 18 c CB -0.787 41.741 42.510 0.029 0.000 2.014 18 c HN 0.591 8.841 8.230 0.033 0.000 0.486 19 S N 0.257 115.997 115.700 0.065 0.000 2.383 19 S HA -0.178 4.331 4.470 0.065 0.000 0.227 19 S C 1.173 175.837 174.600 0.106 0.000 1.026 19 S CA 1.297 59.550 58.200 0.088 0.000 0.981 19 S CB 0.107 63.385 63.200 0.130 0.000 0.818 19 S HN -0.159 8.171 8.310 0.066 0.020 0.472 20 G N 1.705 110.570 108.800 0.109 0.000 2.246 20 G HA2 -0.365 3.651 3.960 0.092 0.000 0.273 20 G HA3 -0.365 3.648 3.960 0.087 0.000 0.273 20 G C -1.390 173.631 174.900 0.202 0.000 1.055 20 G CA 0.262 45.430 45.100 0.114 0.000 0.851 20 G HN -0.326 7.923 8.290 0.094 0.097 0.500 21 Y N -1.166 119.157 120.300 0.040 0.000 2.501 21 Y HA 0.137 4.716 4.550 0.048 0.000 0.331 21 Y C -1.750 174.192 175.900 0.069 0.000 0.950 21 Y CA -2.076 56.055 58.100 0.051 0.000 1.120 21 Y CB 0.409 38.898 38.460 0.048 0.000 1.154 21 Y HN -0.628 7.770 8.280 0.220 0.014 0.630 22 c N 2.818 121.425 118.600 0.012 0.000 2.527 22 c HA 0.123 4.756 4.570 -0.075 -0.107 0.396 22 c C -0.807 173.210 174.090 -0.121 0.000 1.289 22 c CA -0.346 55.944 56.329 -0.066 0.000 2.047 22 c CB -0.590 41.909 42.510 -0.019 0.000 2.568 22 c HN 0.201 8.481 8.230 0.083 0.000 0.573 23 H N 6.349 125.221 119.070 -0.330 0.000 2.466 23 H HA 0.199 4.631 4.556 -0.207 0.000 0.338 23 H C -2.321 172.916 175.328 -0.151 0.000 1.091 23 H CA -0.226 55.643 56.048 -0.299 0.000 1.207 23 H CB 3.190 32.721 29.762 -0.385 0.000 1.466 23 H HN 0.538 8.676 8.280 -0.238 0.000 0.493 24 K N 3.553 123.630 120.400 -0.537 0.000 2.469 24 K HA 0.245 4.832 4.320 0.445 0.000 0.254 24 K C -2.300 173.934 176.600 -0.611 0.000 0.939 24 K CA -1.777 54.400 56.287 -0.182 0.000 0.812 24 K CB 2.365 34.835 32.500 -0.050 0.000 1.301 24 K HN 0.258 8.127 8.250 -0.636 0.000 0.433 25 Q N 2.010 121.258 119.800 -0.921 0.000 2.377 25 Q HA 0.401 4.372 4.340 -0.615 0.000 0.279 25 Q C -1.981 173.444 176.000 -0.958 0.000 1.049 25 Q CA -3.278 51.926 55.803 -0.998 0.000 0.825 25 Q CB 2.655 30.677 28.738 -1.193 0.000 1.401 25 Q HN 0.190 7.781 8.270 -1.132 0.000 0.404 26 P HA 0.056 4.291 4.420 -0.308 0.000 0.262 26 P C -1.390 175.704 177.300 -0.342 0.000 1.647 26 P CA 0.820 63.706 63.100 -0.357 0.000 0.865 26 P CB -1.482 30.085 31.700 -0.222 0.000 1.834 27 G N -1.284 107.209 108.800 -0.512 0.000 4.385 27 G HA2 0.073 3.941 3.960 -0.153 0.000 0.283 27 G HA3 0.073 3.856 3.960 -0.296 0.000 0.283 27 G C -1.923 172.937 174.900 -0.067 0.000 1.020 27 G CA 0.066 44.997 45.100 -0.283 0.000 0.790 27 G HN 0.537 8.186 8.290 -0.869 0.119 0.420 28 W N -2.291 118.995 121.300 -0.023 0.000 3.298 28 W HA 0.314 4.973 4.660 -0.002 0.000 0.302 28 W C -1.808 174.694 176.519 -0.029 0.000 1.255 28 W CA -1.138 56.200 57.345 -0.013 0.000 1.196 28 W CB -0.492 28.974 29.460 0.009 0.000 1.364 28 W HN -0.540 7.438 8.180 -0.336 0.000 0.566 29 V N 1.209 121.313 119.914 0.316 0.000 2.255 29 V HA -0.197 4.001 4.120 0.131 0.000 0.243 29 V C -0.283 175.942 176.094 0.218 0.000 1.038 29 V CA 1.161 63.575 62.300 0.189 0.000 1.008 29 V CB -0.223 31.663 31.823 0.106 0.000 0.645 29 V HN -0.126 8.232 8.190 0.280 0.000 0.449 30 A N -3.698 119.228 122.820 0.176 0.000 2.304 30 A HA 0.313 4.878 4.320 0.096 -0.187 0.323 30 A C -0.359 177.205 177.584 -0.032 0.000 1.195 30 A CA -1.538 50.546 52.037 0.078 0.000 0.826 30 A CB 1.458 20.463 19.000 0.009 0.000 1.184 30 A HN -0.568 7.664 8.150 0.138 0.000 0.496 31 G N 2.709 111.520 108.800 0.018 0.000 2.355 31 G HA2 0.245 4.063 3.960 -0.251 0.000 0.276 31 G HA3 0.245 4.239 3.960 -0.008 -0.039 0.276 31 G C -1.120 173.641 174.900 -0.231 0.000 1.198 31 G CA -0.705 44.327 45.100 -0.114 0.000 0.876 31 G HN 0.160 8.340 8.290 0.058 0.145 0.478 32 Y N 2.521 122.650 120.300 -0.286 0.000 2.301 32 Y HA 0.767 5.469 4.550 -0.174 -0.257 0.328 32 Y C -0.255 175.577 175.900 -0.113 0.000 1.242 32 Y CA -4.051 53.920 58.100 -0.215 0.000 1.323 32 Y CB 0.397 38.678 38.460 -0.299 0.000 1.266 32 Y HN -0.404 7.280 8.280 -0.993 0.000 0.527 33 c N 2.811 121.502 118.600 0.152 0.000 2.585 33 c HA 0.103 4.699 4.570 0.043 0.000 0.406 33 c C -0.292 173.901 174.090 0.172 0.000 1.312 33 c CA 0.193 56.585 56.329 0.104 0.000 1.924 33 c CB -1.453 41.099 42.510 0.071 0.000 2.578 33 c HN 0.379 8.689 8.230 0.133 0.000 0.580 34 R N 3.385 123.942 120.500 0.096 0.000 2.540 34 R HA 0.336 4.773 4.340 0.162 0.000 0.287 34 R C 0.783 177.199 176.300 0.194 0.000 0.980 34 R CA -0.483 55.683 56.100 0.110 0.000 0.966 34 R CB 2.581 32.803 30.300 -0.129 0.000 1.106 34 R HN 0.070 8.244 8.270 0.013 0.104 0.480 35 R N 1.716 122.323 120.500 0.179 0.000 2.128 35 R HA -0.070 4.361 4.340 0.152 0.000 0.211 35 R C -0.804 175.621 176.300 0.208 0.000 1.067 35 R CA 1.539 57.735 56.100 0.160 0.000 1.010 35 R CB 1.022 31.373 30.300 0.086 0.000 0.922 35 R HN 0.356 8.711 8.270 0.141 0.000 0.457 36 K N 0.000 120.549 120.400 0.249 0.000 2.780 36 K HA 0.000 4.462 4.320 0.236 0.000 0.191 36 K CA 0.000 56.428 56.287 0.235 0.000 0.838 36 K CB 0.000 32.556 32.500 0.093 0.000 1.064 36 K HN 0.000 8.381 8.250 0.219 0.000 0.543