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 3fin_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 3.376 123.781 120.400 0.008 0.000 2.436 2 K HA 0.243 4.564 4.320 0.000 0.000 0.282 2 K C -0.231 176.378 176.600 0.015 0.000 1.044 2 K CA 0.020 56.310 56.287 0.006 0.000 1.028 2 K CB 0.496 32.995 32.500 -0.002 0.000 0.919 2 K HN 0.379 nan 8.250 nan 0.000 0.474 3 R N 1.242 121.757 120.500 0.024 0.000 2.643 3 R HA 0.105 4.445 4.340 0.000 0.000 0.272 3 R C 1.679 178.013 176.300 0.056 0.000 0.995 3 R CA -0.336 55.792 56.100 0.046 0.000 1.032 3 R CB 0.963 31.304 30.300 0.067 0.000 1.126 3 R HN 0.858 nan 8.270 nan 0.000 0.505 4 T N -0.551 114.052 114.554 0.081 0.000 2.565 4 T HA -0.204 4.146 4.350 0.000 0.000 0.265 4 T C 0.760 175.544 174.700 0.140 0.000 1.082 4 T CA 0.707 62.869 62.100 0.102 0.000 1.173 4 T CB -0.390 68.554 68.868 0.126 0.000 0.864 4 T HN 0.630 nan 8.240 nan 0.000 0.425 5 W N 3.023 124.329 121.300 0.010 0.000 2.469 5 W HA 0.279 4.939 4.660 -0.000 0.000 0.321 5 W C -0.862 175.665 176.519 0.013 0.000 1.415 5 W CA -0.452 56.901 57.345 0.013 0.000 1.308 5 W CB 0.214 29.680 29.460 0.010 0.000 1.368 5 W HN 0.413 nan 8.180 nan 0.000 0.546 6 Q N 7.001 126.298 119.800 -0.839 0.000 2.891 6 Q HA 0.221 4.561 4.340 0.000 0.000 0.242 6 Q C -2.092 173.361 176.000 -0.912 0.000 0.959 6 Q CA -1.690 53.704 55.803 -0.682 0.000 0.707 6 Q CB 1.026 29.565 28.738 -0.330 0.000 1.283 6 Q HN 0.376 nan 8.270 nan 0.000 0.480 7 P HA -0.116 nan 4.420 nan 0.000 0.262 7 P C -0.380 176.728 177.300 -0.320 0.000 1.151 7 P CA 0.836 63.581 63.100 -0.592 0.000 0.757 7 P CB 0.329 31.926 31.700 -0.172 0.000 0.754 8 N N 1.945 120.518 118.700 -0.211 0.000 2.699 8 N HA 0.116 4.857 4.740 0.000 0.000 0.271 8 N C 0.889 176.390 175.510 -0.015 0.000 1.216 8 N CA -0.644 52.345 53.050 -0.102 0.000 0.844 8 N CB 0.603 39.019 38.487 -0.118 0.000 1.462 8 N HN 0.051 nan 8.380 nan 0.000 0.555 9 R N 1.282 121.789 120.500 0.013 0.000 2.136 9 R HA -0.206 4.135 4.340 0.000 0.000 0.242 9 R C 2.038 178.364 176.300 0.043 0.000 1.131 9 R CA 1.787 57.914 56.100 0.044 0.000 0.937 9 R CB -0.135 30.186 30.300 0.035 0.000 0.863 9 R HN 0.556 nan 8.270 nan 0.000 0.435 10 R N 0.804 121.316 120.500 0.020 0.000 2.096 10 R HA -0.215 4.125 4.340 0.000 0.000 0.229 10 R C 2.296 178.608 176.300 0.020 0.000 1.134 10 R CA 2.111 58.221 56.100 0.018 0.000 0.917 10 R CB -0.302 30.000 30.300 0.003 0.000 0.832 10 R HN -0.030 nan 8.270 nan 0.000 0.430 11 K N 0.848 121.250 120.400 0.004 0.000 2.107 11 K HA -0.245 4.075 4.320 0.000 0.000 0.211 11 K C 2.039 178.660 176.600 0.034 0.000 1.049 11 K CA 2.090 58.377 56.287 -0.001 0.000 0.927 11 K CB -0.337 32.151 32.500 -0.021 0.000 0.714 11 K HN 0.097 nan 8.250 nan 0.000 0.452 12 R N -0.754 119.804 120.500 0.096 0.000 2.096 12 R HA -0.067 4.273 4.340 0.000 0.000 0.235 12 R C 2.042 178.440 176.300 0.163 0.000 1.127 12 R CA 1.432 57.653 56.100 0.203 0.000 0.968 12 R CB -0.312 30.141 30.300 0.254 0.000 0.861 12 R HN 0.343 nan 8.270 nan 0.000 0.440 13 A N 0.383 123.265 122.820 0.105 0.000 1.903 13 A HA -0.062 4.258 4.320 0.000 0.000 0.213 13 A C 1.938 179.553 177.584 0.053 0.000 1.185 13 A CA 0.949 53.041 52.037 0.092 0.000 0.628 13 A CB -0.134 18.913 19.000 0.078 0.000 0.830 13 A HN 0.176 nan 8.150 nan 0.000 0.446 14 K N -0.735 119.679 120.400 0.024 0.000 2.515 14 K HA 0.001 4.321 4.320 0.000 0.000 0.196 14 K C 1.270 177.841 176.600 -0.049 0.000 1.038 14 K CA 1.552 57.836 56.287 -0.005 0.000 0.967 14 K CB -0.086 32.408 32.500 -0.010 0.000 0.780 14 K HN 0.459 nan 8.250 nan 0.000 0.483 15 T N -1.822 112.677 114.554 -0.092 0.000 3.058 15 T HA 0.123 4.473 4.350 0.000 0.000 0.247 15 T C 0.547 175.037 174.700 -0.351 0.000 0.987 15 T CA 0.087 62.031 62.100 -0.261 0.000 1.062 15 T CB 0.147 68.765 68.868 -0.416 0.000 1.048 15 T HN 0.204 nan 8.240 nan 0.000 0.468 16 H N 0.567 119.669 119.070 0.052 0.000 2.672 16 H HA 0.409 4.965 4.556 0.000 0.000 0.277 16 H C 1.309 176.673 175.328 0.060 0.000 1.074 16 H CA -0.286 55.791 56.048 0.049 0.000 1.173 16 H CB 0.006 29.804 29.762 0.060 0.000 1.558 16 H HN 0.308 nan 8.280 nan 0.000 0.539 17 G N 0.334 109.214 108.800 0.133 0.000 2.794 17 G HA2 -0.083 3.877 3.960 0.000 0.000 0.249 17 G HA3 -0.083 3.877 3.960 0.000 0.000 0.249 17 G C 0.723 175.712 174.900 0.149 0.000 1.236 17 G CA -0.262 44.923 45.100 0.142 0.000 0.880 17 G HN 0.236 nan 8.290 nan 0.000 0.586 18 F N 0.363 120.343 119.950 0.049 0.000 2.053 18 F HA -0.011 4.516 4.527 0.000 0.000 0.292 18 F C 2.991 178.809 175.800 0.031 0.000 1.125 18 F CA 1.706 59.730 58.000 0.040 0.000 1.193 18 F CB -0.222 38.798 39.000 0.033 0.000 0.996 18 F HN 0.420 nan 8.300 nan 0.000 0.470 19 R N 0.570 121.131 120.500 0.102 0.000 2.119 19 R HA -0.227 4.113 4.340 0.000 0.000 0.246 19 R C 2.412 178.656 176.300 -0.093 0.000 1.146 19 R CA 1.407 57.498 56.100 -0.015 0.000 0.962 19 R CB -1.191 29.158 30.300 0.082 0.000 0.863 19 R HN 0.446 nan 8.270 nan 0.000 0.442 20 A N 1.754 124.549 122.820 -0.041 0.000 1.869 20 A HA -0.250 4.070 4.320 0.000 0.000 0.218 20 A C 2.106 179.636 177.584 -0.090 0.000 1.203 20 A CA 1.690 53.697 52.037 -0.050 0.000 0.638 20 A CB -0.434 18.553 19.000 -0.022 0.000 0.831 20 A HN 0.158 nan 8.150 nan 0.000 0.450 21 R N -1.137 119.287 120.500 -0.128 0.000 2.080 21 R HA -0.119 4.221 4.340 0.000 0.000 0.236 21 R C 2.171 178.360 176.300 -0.185 0.000 1.137 21 R CA 1.586 57.598 56.100 -0.145 0.000 0.943 21 R CB -1.017 29.176 30.300 -0.179 0.000 0.846 21 R HN 0.524 nan 8.270 nan 0.000 0.431 22 M N 0.837 120.253 119.600 -0.306 0.000 2.108 22 M HA -0.170 4.310 4.480 0.000 0.000 0.257 22 M C 2.128 178.351 176.300 -0.129 0.000 1.071 22 M CA 1.572 56.723 55.300 -0.250 0.000 1.093 22 M CB -0.928 31.479 32.600 -0.321 0.000 1.345 22 M HN 0.145 nan 8.290 nan 0.000 0.403 23 R N -0.908 119.532 120.500 -0.101 0.000 2.159 23 R HA -0.064 4.276 4.340 0.000 0.000 0.237 23 R C 1.107 177.378 176.300 -0.048 0.000 1.131 23 R CA 1.040 57.105 56.100 -0.059 0.000 0.982 23 R CB -0.435 29.839 30.300 -0.044 0.000 0.868 23 R HN 0.326 nan 8.270 nan 0.000 0.453 24 T N 0.033 114.555 114.554 -0.053 0.000 2.888 24 T HA 0.234 4.584 4.350 0.000 0.000 0.284 24 T C -1.832 172.846 174.700 -0.036 0.000 1.017 24 T CA -2.823 59.255 62.100 -0.038 0.000 1.022 24 T CB 1.760 70.609 68.868 -0.032 0.000 1.013 24 T HN -0.145 nan 8.240 nan 0.000 0.465 25 P HA -0.060 nan 4.420 nan 0.000 0.214 25 P C 1.551 178.839 177.300 -0.020 0.000 1.163 25 P CA 1.822 64.909 63.100 -0.021 0.000 0.889 25 P CB -0.421 31.270 31.700 -0.014 0.000 0.790 26 G N -0.422 108.369 108.800 -0.016 0.000 2.462 26 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 26 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 26 G C 1.858 176.749 174.900 -0.015 0.000 1.121 26 G CA 0.992 46.085 45.100 -0.011 0.000 0.758 26 G HN 0.435 nan 8.290 nan 0.000 0.559 27 G N 0.672 109.456 108.800 -0.026 0.000 2.414 27 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 27 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 27 G C 1.887 176.759 174.900 -0.047 0.000 1.188 27 G CA 0.695 45.774 45.100 -0.035 0.000 0.783 27 G HN 0.433 nan 8.290 nan 0.000 0.537 28 R N 0.172 120.637 120.500 -0.058 0.000 2.103 28 R HA -0.076 4.264 4.340 0.000 0.000 0.242 28 R C 2.533 178.817 176.300 -0.027 0.000 1.142 28 R CA 1.251 57.316 56.100 -0.058 0.000 0.960 28 R CB -0.245 30.025 30.300 -0.050 0.000 0.858 28 R HN 0.107 nan 8.270 nan 0.000 0.439 29 K N 0.667 121.056 120.400 -0.018 0.000 2.160 29 K HA -0.128 4.192 4.320 0.000 0.000 0.206 29 K C 2.017 178.617 176.600 0.000 0.000 1.047 29 K CA 0.944 57.227 56.287 -0.006 0.000 0.930 29 K CB -0.328 32.169 32.500 -0.004 0.000 0.720 29 K HN 0.077 nan 8.250 nan 0.000 0.450 30 V N 1.502 121.414 119.914 -0.002 0.000 2.221 30 V HA -0.244 3.876 4.120 0.000 0.000 0.240 30 V C 2.482 178.586 176.094 0.016 0.000 1.041 30 V CA 1.400 63.705 62.300 0.008 0.000 0.991 30 V CB -0.534 31.295 31.823 0.010 0.000 0.634 30 V HN 0.195 nan 8.190 nan 0.000 0.450 31 L N 0.083 121.315 121.223 0.014 0.000 2.056 31 L HA -0.431 3.909 4.340 0.000 0.000 0.237 31 L C 2.535 179.432 176.870 0.044 0.000 1.106 31 L CA 2.749 57.613 54.840 0.041 0.000 0.829 31 L CB -0.987 41.089 42.059 0.027 0.000 0.924 31 L HN 0.430 nan 8.230 nan 0.000 0.447 32 K N 0.047 120.465 120.400 0.030 0.000 1.998 32 K HA -0.326 3.994 4.320 0.000 0.000 0.228 32 K C 2.217 178.835 176.600 0.031 0.000 1.053 32 K CA 2.441 58.746 56.287 0.030 0.000 0.988 32 K CB -0.339 32.172 32.500 0.018 0.000 0.735 32 K HN 0.115 nan 8.250 nan 0.000 0.448 33 R N 0.132 120.646 120.500 0.023 0.000 2.133 33 R HA -0.211 4.129 4.340 0.000 0.000 0.245 33 R C 2.603 178.920 176.300 0.029 0.000 1.137 33 R CA 2.455 58.568 56.100 0.022 0.000 0.947 33 R CB -0.269 30.040 30.300 0.016 0.000 0.865 33 R HN 0.370 nan 8.270 nan 0.000 0.437 34 R N -0.208 120.313 120.500 0.035 0.000 2.096 34 R HA -0.134 4.206 4.340 0.000 0.000 0.229 34 R C 2.362 178.696 176.300 0.057 0.000 1.134 34 R CA 1.342 57.469 56.100 0.044 0.000 0.917 34 R CB -0.649 29.684 30.300 0.055 0.000 0.832 34 R HN 0.268 nan 8.270 nan 0.000 0.430 35 R N 0.859 121.399 120.500 0.067 0.000 2.196 35 R HA -0.298 4.042 4.340 0.000 0.000 0.259 35 R C 2.472 178.806 176.300 0.058 0.000 1.154 35 R CA 2.198 58.339 56.100 0.069 0.000 0.976 35 R CB -0.386 29.954 30.300 0.067 0.000 0.888 35 R HN 0.437 nan 8.270 nan 0.000 0.453 36 Q N 0.541 120.368 119.800 0.046 0.000 1.993 36 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 36 Q C 2.042 178.066 176.000 0.040 0.000 0.984 36 Q CA 1.873 57.698 55.803 0.038 0.000 0.837 36 Q CB -0.075 28.680 28.738 0.028 0.000 0.902 36 Q HN 0.182 nan 8.270 nan 0.000 0.423 37 K N -0.992 119.430 120.400 0.037 0.000 2.281 37 K HA -0.148 4.173 4.320 0.000 0.000 0.203 37 K C 0.689 177.319 176.600 0.050 0.000 1.046 37 K CA 1.169 57.475 56.287 0.033 0.000 0.938 37 K CB -0.193 32.320 32.500 0.020 0.000 0.737 37 K HN 0.521 nan 8.250 nan 0.000 0.458 38 G N 0.827 109.672 108.800 0.074 0.000 2.130 38 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 38 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 38 G C -0.343 174.669 174.900 0.188 0.000 0.999 38 G CA -0.106 45.067 45.100 0.121 0.000 0.686 38 G HN 0.147 nan 8.290 nan 0.000 0.515 39 R N -1.274 119.308 120.500 0.137 0.000 2.873 39 R HA 0.138 4.478 4.340 0.000 0.000 0.267 39 R C 0.941 177.453 176.300 0.354 0.000 1.009 39 R CA 0.079 56.269 56.100 0.149 0.000 1.152 39 R CB 0.079 30.431 30.300 0.087 0.000 1.047 39 R HN 0.323 nan 8.270 nan 0.000 0.470 40 W N 0.455 121.756 121.300 0.002 0.000 3.211 40 W HA 0.196 4.857 4.660 0.000 0.000 0.292 40 W C 0.113 176.635 176.519 0.004 0.000 1.268 40 W CA -0.096 57.250 57.345 0.001 0.000 1.702 40 W CB 0.194 29.652 29.460 -0.004 0.000 1.092 40 W HN 0.239 nan 8.180 nan 0.000 0.643 41 R N 0.443 121.077 120.500 0.222 0.000 2.510 41 R HA 0.286 4.627 4.340 0.000 0.000 0.294 41 R C 0.651 177.018 176.300 0.112 0.000 1.056 41 R CA -0.350 55.832 56.100 0.138 0.000 0.918 41 R CB 1.453 31.818 30.300 0.108 0.000 1.187 41 R HN -0.105 nan 8.270 nan 0.000 0.437 42 L N 0.138 121.435 121.223 0.123 0.000 2.270 42 L HA 0.157 4.497 4.340 0.000 0.000 0.210 42 L C 0.538 177.484 176.870 0.127 0.000 1.104 42 L CA 0.913 55.831 54.840 0.129 0.000 0.804 42 L CB 0.192 42.359 42.059 0.179 0.000 0.937 42 L HN 0.482 nan 8.230 nan 0.000 0.450 43 T N -0.691 113.946 114.554 0.139 0.000 2.908 43 T HA 0.397 4.747 4.350 0.000 0.000 0.290 43 T C -2.454 172.303 174.700 0.094 0.000 1.034 43 T CA -1.232 60.950 62.100 0.137 0.000 1.010 43 T CB 2.104 71.095 68.868 0.206 0.000 1.068 43 T HN -0.243 nan 8.240 nan 0.000 0.481 44 P HA 0.174 nan 4.420 nan 0.000 0.258 44 P C -1.098 176.242 177.300 0.067 0.000 1.172 44 P CA -0.103 63.024 63.100 0.045 0.000 0.762 44 P CB 0.125 31.856 31.700 0.051 0.000 0.764 45 A N 3.923 126.773 122.820 0.050 0.000 2.444 45 A HA 0.425 4.746 4.320 0.000 0.000 0.273 45 A C -0.085 177.533 177.584 0.057 0.000 1.136 45 A CA 0.229 52.299 52.037 0.055 0.000 0.799 45 A CB -0.204 18.826 19.000 0.050 0.000 1.081 45 A HN 0.401 nan 8.150 nan 0.000 0.509 46 V N 4.043 123.995 119.914 0.063 0.000 3.048 46 V HA 0.703 4.824 4.120 0.000 0.000 0.303 46 V C -0.267 175.860 176.094 0.055 0.000 1.214 46 V CA -0.819 61.521 62.300 0.067 0.000 0.984 46 V CB 2.273 34.149 31.823 0.089 0.000 1.054 46 V HN 1.168 nan 8.190 nan 0.000 0.430 47 R N 2.933 123.462 120.500 0.048 0.000 2.774 47 R HA 0.947 5.287 4.340 0.000 0.000 0.272 47 R C -1.573 174.748 176.300 0.035 0.000 1.000 47 R CA -0.967 55.155 56.100 0.037 0.000 0.906 47 R CB 2.916 33.232 30.300 0.028 0.000 1.227 47 R HN 0.631 nan 8.270 nan 0.000 0.468 48 K N -1.175 119.242 120.400 0.028 0.000 2.755 48 K HA 0.788 5.108 4.320 0.000 0.000 0.294 48 K C -1.254 175.357 176.600 0.019 0.000 1.060 48 K CA -0.537 55.766 56.287 0.025 0.000 0.845 48 K CB 0.964 33.481 32.500 0.029 0.000 1.539 48 K HN 1.048 nan 8.250 nan 0.000 0.379 49 R N 0.000 120.510 120.500 0.016 0.000 2.786 49 R HA 0.000 4.340 4.340 0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535