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 3d5d_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 2.058 122.465 120.400 0.011 0.000 2.405 2 K HA 0.189 4.509 4.320 -0.000 0.000 0.276 2 K C -0.378 176.235 176.600 0.022 0.000 1.099 2 K CA -0.111 56.183 56.287 0.011 0.000 1.120 2 K CB 0.104 32.606 32.500 0.003 0.000 0.877 2 K HN 0.344 nan 8.250 nan 0.000 0.472 3 R N 1.045 121.565 120.500 0.034 0.000 2.541 3 R HA 0.053 4.393 4.340 -0.000 0.000 0.263 3 R C 1.654 177.997 176.300 0.071 0.000 1.112 3 R CA -0.333 55.801 56.100 0.056 0.000 1.170 3 R CB 0.386 30.730 30.300 0.074 0.000 1.167 3 R HN 0.674 nan 8.270 nan 0.000 0.582 4 T N -0.164 114.450 114.554 0.101 0.000 2.821 4 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 4 T C 0.227 175.044 174.700 0.196 0.000 1.046 4 T CA 0.666 62.840 62.100 0.123 0.000 1.139 4 T CB 0.021 68.964 68.868 0.125 0.000 0.871 4 T HN 0.473 nan 8.240 nan 0.000 0.454 5 W N 2.431 123.735 121.300 0.007 0.000 2.322 5 W HA 0.402 5.063 4.660 0.000 0.000 0.307 5 W C -1.084 175.441 176.519 0.010 0.000 1.220 5 W CA -0.832 56.519 57.345 0.009 0.000 1.210 5 W CB 0.671 30.134 29.460 0.005 0.000 1.223 5 W HN 0.144 nan 8.180 nan 0.000 0.511 6 Q N 6.643 126.012 119.800 -0.718 0.000 2.891 6 Q HA 0.237 4.577 4.340 -0.000 0.000 0.242 6 Q C -2.177 173.275 176.000 -0.915 0.000 0.959 6 Q CA -1.675 53.745 55.803 -0.637 0.000 0.707 6 Q CB 1.194 29.747 28.738 -0.307 0.000 1.283 6 Q HN 0.353 nan 8.270 nan 0.000 0.480 7 P HA -0.017 nan 4.420 nan 0.000 0.263 7 P C -0.343 176.743 177.300 -0.356 0.000 1.175 7 P CA 0.527 63.200 63.100 -0.711 0.000 0.761 7 P CB 0.493 32.062 31.700 -0.218 0.000 0.794 8 N N 1.619 120.180 118.700 -0.232 0.000 2.752 8 N HA 0.084 4.824 4.740 -0.000 0.000 0.268 8 N C 0.714 176.207 175.510 -0.028 0.000 1.190 8 N CA -0.559 52.423 53.050 -0.113 0.000 0.897 8 N CB 0.723 39.132 38.487 -0.129 0.000 1.515 8 N HN 0.084 nan 8.380 nan 0.000 0.567 9 R N 1.587 122.090 120.500 0.005 0.000 2.127 9 R HA -0.173 4.167 4.340 -0.000 0.000 0.228 9 R C 2.020 178.343 176.300 0.039 0.000 1.125 9 R CA 1.724 57.848 56.100 0.040 0.000 0.904 9 R CB -0.295 30.027 30.300 0.036 0.000 0.831 9 R HN 0.548 nan 8.270 nan 0.000 0.431 10 R N 1.128 121.641 120.500 0.021 0.000 2.153 10 R HA -0.266 4.074 4.340 -0.000 0.000 0.252 10 R C 2.160 178.472 176.300 0.020 0.000 1.158 10 R CA 2.200 58.312 56.100 0.020 0.000 0.975 10 R CB -0.149 30.155 30.300 0.008 0.000 0.871 10 R HN -0.029 nan 8.270 nan 0.000 0.450 11 K N 0.805 121.210 120.400 0.009 0.000 1.969 11 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 11 K C 2.032 178.660 176.600 0.046 0.000 1.048 11 K CA 2.216 58.508 56.287 0.007 0.000 0.948 11 K CB -0.512 31.977 32.500 -0.020 0.000 0.726 11 K HN 0.123 nan 8.250 nan 0.000 0.442 12 R N -0.408 120.150 120.500 0.097 0.000 2.133 12 R HA -0.164 4.176 4.340 -0.000 0.000 0.247 12 R C 2.084 178.489 176.300 0.175 0.000 1.151 12 R CA 1.689 57.913 56.100 0.207 0.000 0.971 12 R CB -0.503 29.940 30.300 0.239 0.000 0.866 12 R HN 0.411 nan 8.270 nan 0.000 0.447 13 A N 0.285 123.171 122.820 0.110 0.000 1.872 13 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 13 A C 1.932 179.557 177.584 0.068 0.000 1.187 13 A CA 1.249 53.345 52.037 0.098 0.000 0.614 13 A CB -0.256 18.790 19.000 0.076 0.000 0.826 13 A HN 0.257 nan 8.150 nan 0.000 0.442 14 K N -0.389 120.032 120.400 0.035 0.000 2.525 14 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 14 K C 1.243 177.826 176.600 -0.029 0.000 1.029 14 K CA 1.335 57.628 56.287 0.009 0.000 1.029 14 K CB -0.005 32.496 32.500 0.002 0.000 0.814 14 K HN 0.712 nan 8.250 nan 0.000 0.503 15 T N -4.412 110.103 114.554 -0.066 0.000 2.980 15 T HA 0.104 4.454 4.350 -0.000 0.000 0.252 15 T C 1.171 175.675 174.700 -0.327 0.000 0.962 15 T CA -0.232 61.740 62.100 -0.213 0.000 0.932 15 T CB 0.034 68.716 68.868 -0.310 0.000 1.188 15 T HN 0.114 nan 8.240 nan 0.000 0.500 16 H N 0.865 119.965 119.070 0.049 0.000 2.893 16 H HA 0.457 5.013 4.556 -0.000 0.000 0.270 16 H C 1.305 176.665 175.328 0.054 0.000 1.095 16 H CA -0.224 55.853 56.048 0.048 0.000 1.186 16 H CB 0.468 30.268 29.762 0.063 0.000 1.562 16 H HN 0.498 nan 8.280 nan 0.000 0.536 17 G N -0.104 108.781 108.800 0.141 0.000 2.594 17 G HA2 0.039 3.999 3.960 -0.000 0.000 0.243 17 G HA3 0.039 3.999 3.960 -0.000 0.000 0.243 17 G C 0.775 175.765 174.900 0.149 0.000 1.229 17 G CA -0.420 44.769 45.100 0.149 0.000 0.843 17 G HN 0.226 nan 8.290 nan 0.000 0.578 18 F N 0.881 120.861 119.950 0.051 0.000 2.065 18 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 18 F C 2.833 178.652 175.800 0.030 0.000 1.112 18 F CA 1.847 59.871 58.000 0.040 0.000 1.212 18 F CB 0.124 39.144 39.000 0.034 0.000 0.975 18 F HN 0.319 nan 8.300 nan 0.000 0.476 19 R N 0.666 121.359 120.500 0.321 0.000 2.097 19 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 19 R C 2.418 178.747 176.300 0.049 0.000 1.135 19 R CA 1.609 57.820 56.100 0.185 0.000 0.934 19 R CB -1.521 28.868 30.300 0.147 0.000 0.846 19 R HN 0.450 nan 8.270 nan 0.000 0.431 20 A N 1.452 124.296 122.820 0.039 0.000 1.917 20 A HA -0.206 4.113 4.320 -0.000 0.000 0.219 20 A C 2.263 179.825 177.584 -0.036 0.000 1.182 20 A CA 1.475 53.512 52.037 -0.000 0.000 0.633 20 A CB -0.396 18.602 19.000 -0.002 0.000 0.819 20 A HN 0.194 nan 8.150 nan 0.000 0.448 21 R N -1.065 119.395 120.500 -0.067 0.000 2.070 21 R HA -0.053 4.286 4.340 -0.000 0.000 0.233 21 R C 2.160 178.367 176.300 -0.155 0.000 1.137 21 R CA 1.510 57.539 56.100 -0.118 0.000 0.945 21 R CB -0.650 29.544 30.300 -0.177 0.000 0.845 21 R HN 0.527 nan 8.270 nan 0.000 0.430 22 M N 0.178 119.642 119.600 -0.227 0.000 2.279 22 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 22 M C 2.178 178.431 176.300 -0.079 0.000 1.062 22 M CA 1.111 56.300 55.300 -0.185 0.000 1.099 22 M CB -0.739 31.754 32.600 -0.178 0.000 1.394 22 M HN 0.145 nan 8.290 nan 0.000 0.426 23 R N 0.070 120.539 120.500 -0.052 0.000 2.080 23 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 23 R C 0.969 177.252 176.300 -0.027 0.000 1.137 23 R CA 1.501 57.586 56.100 -0.025 0.000 0.943 23 R CB -0.180 30.111 30.300 -0.015 0.000 0.846 23 R HN 0.296 nan 8.270 nan 0.000 0.431 24 T N 0.395 114.929 114.554 -0.034 0.000 2.856 24 T HA 0.220 4.570 4.350 -0.000 0.000 0.292 24 T C -1.717 172.964 174.700 -0.031 0.000 0.980 24 T CA -2.181 59.902 62.100 -0.028 0.000 1.091 24 T CB 1.597 70.450 68.868 -0.026 0.000 0.936 24 T HN 0.070 nan 8.240 nan 0.000 0.503 25 P HA -0.061 nan 4.420 nan 0.000 0.216 25 P C 1.592 178.878 177.300 -0.023 0.000 1.153 25 P CA 1.580 64.667 63.100 -0.021 0.000 0.858 25 P CB -0.379 31.313 31.700 -0.014 0.000 0.789 26 G N 0.040 108.828 108.800 -0.019 0.000 2.418 26 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 26 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 26 G C 1.910 176.795 174.900 -0.024 0.000 1.158 26 G CA 0.988 46.078 45.100 -0.017 0.000 0.771 26 G HN 0.392 nan 8.290 nan 0.000 0.545 27 G N 0.437 109.217 108.800 -0.033 0.000 2.418 27 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 27 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 27 G C 1.934 176.790 174.900 -0.072 0.000 1.158 27 G CA 0.731 45.801 45.100 -0.050 0.000 0.771 27 G HN 0.424 nan 8.290 nan 0.000 0.545 28 R N 0.082 120.540 120.500 -0.070 0.000 2.073 28 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 28 R C 2.609 178.878 176.300 -0.052 0.000 1.134 28 R CA 1.045 57.100 56.100 -0.076 0.000 0.952 28 R CB -0.250 30.017 30.300 -0.055 0.000 0.850 28 R HN 0.123 nan 8.270 nan 0.000 0.433 29 K N 0.682 121.062 120.400 -0.034 0.000 2.059 29 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 29 K C 2.138 178.725 176.600 -0.021 0.000 1.050 29 K CA 1.408 57.682 56.287 -0.022 0.000 0.927 29 K CB -0.556 31.935 32.500 -0.015 0.000 0.714 29 K HN 0.057 nan 8.250 nan 0.000 0.447 30 V N 2.304 122.202 119.914 -0.027 0.000 2.252 30 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 30 V C 2.590 178.670 176.094 -0.024 0.000 1.056 30 V CA 1.598 63.885 62.300 -0.021 0.000 1.022 30 V CB -0.514 31.296 31.823 -0.022 0.000 0.641 30 V HN 0.237 nan 8.190 nan 0.000 0.445 31 L N 0.074 121.267 121.223 -0.050 0.000 1.963 31 L HA -0.311 4.029 4.340 -0.000 0.000 0.220 31 L C 2.558 179.423 176.870 -0.009 0.000 1.076 31 L CA 2.883 57.696 54.840 -0.045 0.000 0.772 31 L CB -1.353 40.650 42.059 -0.094 0.000 0.892 31 L HN 0.472 nan 8.230 nan 0.000 0.435 32 K N 0.007 120.401 120.400 -0.010 0.000 2.059 32 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 32 K C 2.188 178.794 176.600 0.009 0.000 1.050 32 K CA 1.809 58.098 56.287 0.004 0.000 0.927 32 K CB -0.109 32.391 32.500 0.001 0.000 0.714 32 K HN 0.214 nan 8.250 nan 0.000 0.447 33 R N -0.196 120.307 120.500 0.005 0.000 2.105 33 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 33 R C 2.528 178.838 176.300 0.016 0.000 1.135 33 R CA 1.238 57.343 56.100 0.009 0.000 0.967 33 R CB -0.131 30.171 30.300 0.004 0.000 0.861 33 R HN 0.171 nan 8.270 nan 0.000 0.442 34 R N 0.530 121.042 120.500 0.019 0.000 2.062 34 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 34 R C 2.223 178.552 176.300 0.047 0.000 1.128 34 R CA 1.190 57.310 56.100 0.034 0.000 0.960 34 R CB -0.380 29.942 30.300 0.037 0.000 0.855 34 R HN 0.268 nan 8.270 nan 0.000 0.432 35 R N 0.590 121.116 120.500 0.043 0.000 2.082 35 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 35 R C 2.387 178.712 176.300 0.041 0.000 1.136 35 R CA 1.894 58.023 56.100 0.047 0.000 0.935 35 R CB -0.517 29.808 30.300 0.041 0.000 0.842 35 R HN 0.348 nan 8.270 nan 0.000 0.430 36 Q N 1.399 121.218 119.800 0.031 0.000 2.029 36 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 36 Q C 2.185 178.205 176.000 0.033 0.000 0.999 36 Q CA 2.329 58.148 55.803 0.027 0.000 0.857 36 Q CB -0.116 28.633 28.738 0.020 0.000 0.926 36 Q HN 0.228 nan 8.270 nan 0.000 0.415 37 K N -0.762 119.658 120.400 0.034 0.000 2.020 37 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 37 K C 0.381 177.016 176.600 0.059 0.000 1.050 37 K CA 1.569 57.879 56.287 0.038 0.000 0.929 37 K CB -0.315 32.205 32.500 0.032 0.000 0.714 37 K HN 0.494 nan 8.250 nan 0.000 0.443 38 G N 1.450 110.295 108.800 0.075 0.000 2.919 38 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.225 38 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.225 38 G C -0.720 174.292 174.900 0.186 0.000 1.117 38 G CA -0.409 44.758 45.100 0.111 0.000 1.033 38 G HN 0.137 nan 8.290 nan 0.000 0.532 39 R N -0.990 119.614 120.500 0.174 0.000 2.583 39 R HA 0.522 4.862 4.340 -0.000 0.000 0.268 39 R C 0.834 177.376 176.300 0.404 0.000 1.101 39 R CA -0.854 55.386 56.100 0.233 0.000 1.180 39 R CB 0.270 30.646 30.300 0.126 0.000 1.128 39 R HN 0.368 nan 8.270 nan 0.000 0.568 40 W N 0.260 121.566 121.300 0.009 0.000 3.114 40 W HA 0.222 4.882 4.660 -0.000 0.000 0.279 40 W C 0.147 176.676 176.519 0.017 0.000 1.277 40 W CA -0.038 57.313 57.345 0.011 0.000 1.630 40 W CB 0.251 29.714 29.460 0.005 0.000 1.087 40 W HN 0.179 nan 8.180 nan 0.000 0.637 41 R N 0.505 121.146 120.500 0.236 0.000 2.625 41 R HA 0.233 4.573 4.340 -0.000 0.000 0.286 41 R C 0.768 177.142 176.300 0.123 0.000 1.406 41 R CA -0.287 55.905 56.100 0.153 0.000 1.052 41 R CB 0.907 31.280 30.300 0.122 0.000 1.203 41 R HN -0.063 nan 8.270 nan 0.000 0.502 42 L N 0.083 121.387 121.223 0.135 0.000 1.989 42 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 42 L C 1.280 178.219 176.870 0.116 0.000 1.071 42 L CA 1.534 56.451 54.840 0.129 0.000 0.749 42 L CB -0.155 42.013 42.059 0.181 0.000 0.890 42 L HN 0.434 nan 8.230 nan 0.000 0.431 43 T N -0.882 113.763 114.554 0.151 0.000 2.856 43 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 43 T C -2.421 172.343 174.700 0.106 0.000 1.008 43 T CA -1.900 60.282 62.100 0.136 0.000 0.997 43 T CB 1.472 70.463 68.868 0.205 0.000 0.992 43 T HN -0.189 nan 8.240 nan 0.000 0.454 44 P HA 0.292 nan 4.420 nan 0.000 0.266 44 P C -1.152 176.194 177.300 0.077 0.000 1.186 44 P CA -0.200 62.931 63.100 0.052 0.000 0.767 44 P CB 0.254 31.969 31.700 0.025 0.000 0.820 45 A N 2.053 124.911 122.820 0.063 0.000 2.304 45 A HA 0.550 4.870 4.320 -0.000 0.000 0.301 45 A C -0.667 176.960 177.584 0.072 0.000 1.132 45 A CA -0.374 51.702 52.037 0.066 0.000 0.819 45 A CB 0.670 19.703 19.000 0.055 0.000 1.094 45 A HN 0.349 nan 8.150 nan 0.000 0.492 46 V N 3.582 123.537 119.914 0.069 0.000 2.445 46 V HA 0.252 4.372 4.120 -0.000 0.000 0.283 46 V C 0.115 176.240 176.094 0.053 0.000 1.014 46 V CA -0.473 61.869 62.300 0.070 0.000 0.852 46 V CB 1.175 33.045 31.823 0.078 0.000 1.021 46 V HN 0.921 nan 8.190 nan 0.000 0.435 47 R N 4.098 124.627 120.500 0.049 0.000 3.688 47 R HA 0.423 4.763 4.340 -0.000 0.000 0.194 47 R C 0.014 176.334 176.300 0.032 0.000 1.677 47 R CA 0.051 56.173 56.100 0.037 0.000 1.351 47 R CB 0.094 30.415 30.300 0.035 0.000 1.338 47 R HN 0.663 nan 8.270 nan 0.000 0.731 48 K N 0.000 120.418 120.400 0.030 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.301 56.287 0.024 0.000 0.838 48 K CB 0.000 32.514 32.500 0.024 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543