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 1g6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLAALKSELQ ALKKEGFSPE ELAALESELQ ALEKKLAALK SKLQALKG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 L N 1.675 122.894 121.223 -0.006 0.000 2.046 2 L HA 0.217 4.557 4.340 -0.001 0.000 0.208 2 L C 2.689 179.555 176.870 -0.007 0.000 1.077 2 L CA 2.857 57.694 54.840 -0.005 0.000 0.747 2 L CB -1.320 40.737 42.059 -0.004 0.000 0.896 2 L HN 1.028 nan 8.230 nan 0.000 0.432 3 A N -0.478 122.338 122.820 -0.007 0.000 1.933 3 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 3 A C 2.444 180.022 177.584 -0.011 0.000 1.175 3 A CA 1.883 53.915 52.037 -0.008 0.000 0.628 3 A CB -1.161 17.834 19.000 -0.007 0.000 0.814 3 A HN 0.603 nan 8.150 nan 0.000 0.444 4 A N -0.633 122.180 122.820 -0.012 0.000 1.898 4 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 4 A C 2.131 179.703 177.584 -0.020 0.000 1.181 4 A CA 1.666 53.693 52.037 -0.016 0.000 0.620 4 A CB -0.590 18.400 19.000 -0.016 0.000 0.819 4 A HN 0.665 nan 8.150 nan 0.000 0.442 5 L N 0.129 121.341 121.223 -0.018 0.000 2.027 5 L HA -0.099 4.240 4.340 -0.001 0.000 0.206 5 L C 2.305 179.164 176.870 -0.018 0.000 1.074 5 L CA 2.659 57.486 54.840 -0.020 0.000 0.745 5 L CB -0.610 41.440 42.059 -0.015 0.000 0.898 5 L HN 0.472 nan 8.230 nan 0.000 0.433 6 K N -1.007 119.386 120.400 -0.012 0.000 2.063 6 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 6 K C 2.011 178.604 176.600 -0.011 0.000 1.048 6 K CA 1.825 58.106 56.287 -0.009 0.000 0.928 6 K CB -0.145 32.352 32.500 -0.006 0.000 0.713 6 K HN 0.409 nan 8.250 nan 0.000 0.442 7 S N 0.713 116.404 115.700 -0.014 0.000 2.356 7 S HA -0.184 4.286 4.470 -0.001 0.000 0.223 7 S C 1.819 176.405 174.600 -0.023 0.000 1.032 7 S CA 1.573 59.763 58.200 -0.016 0.000 1.005 7 S CB -0.256 62.935 63.200 -0.016 0.000 0.867 7 S HN 0.503 nan 8.310 nan 0.000 0.449 8 E N 1.308 121.488 120.200 -0.033 0.000 2.051 8 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 8 E C 1.998 178.566 176.600 -0.054 0.000 0.991 8 E CA 0.962 57.330 56.400 -0.053 0.000 0.799 8 E CB -0.260 29.401 29.700 -0.065 0.000 0.748 8 E HN 0.402 nan 8.360 nan 0.000 0.449 9 L N 0.478 121.679 121.223 -0.037 0.000 2.042 9 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 9 L C 2.802 179.670 176.870 -0.004 0.000 1.076 9 L CA 1.591 56.420 54.840 -0.019 0.000 0.749 9 L CB -0.500 41.557 42.059 -0.003 0.000 0.893 9 L HN 0.317 nan 8.230 nan 0.000 0.432 10 Q N -0.551 119.246 119.800 -0.005 0.000 2.119 10 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 10 Q C 2.418 178.419 176.000 0.002 0.000 0.972 10 Q CA 1.502 57.306 55.803 0.002 0.000 0.847 10 Q CB -0.183 28.555 28.738 -0.000 0.000 0.903 10 Q HN 0.565 nan 8.270 nan 0.000 0.433 11 A N 0.824 123.637 122.820 -0.011 0.000 1.898 11 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 11 A C 2.036 179.617 177.584 -0.006 0.000 1.181 11 A CA 0.894 52.923 52.037 -0.012 0.000 0.620 11 A CB -0.573 18.411 19.000 -0.026 0.000 0.819 11 A HN 0.273 nan 8.150 nan 0.000 0.442 12 L N -0.736 120.473 121.223 -0.022 0.000 2.131 12 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 12 L C 2.582 179.506 176.870 0.090 0.000 1.092 12 L CA 1.731 56.572 54.840 0.002 0.000 0.759 12 L CB -0.346 41.655 42.059 -0.096 0.000 0.903 12 L HN 0.453 nan 8.230 nan 0.000 0.435 13 K N 0.663 121.100 120.400 0.062 0.000 2.097 13 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 13 K C 2.065 178.696 176.600 0.051 0.000 1.050 13 K CA 1.212 57.537 56.287 0.064 0.000 0.938 13 K CB 0.153 32.679 32.500 0.043 0.000 0.718 13 K HN 0.167 nan 8.250 nan 0.000 0.442 14 K N 0.365 120.787 120.400 0.036 0.000 2.148 14 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 14 K C 1.573 178.196 176.600 0.038 0.000 1.050 14 K CA 1.045 57.349 56.287 0.029 0.000 0.942 14 K CB 0.160 32.671 32.500 0.018 0.000 0.724 14 K HN 0.124 nan 8.250 nan 0.000 0.446 15 E N -0.258 119.974 120.200 0.053 0.000 2.502 15 E HA -0.010 4.340 4.350 -0.001 0.000 0.194 15 E C 0.928 177.584 176.600 0.093 0.000 1.062 15 E CA 0.627 57.069 56.400 0.069 0.000 0.867 15 E CB 0.407 30.151 29.700 0.074 0.000 0.888 15 E HN 0.482 nan 8.360 nan 0.000 0.510 16 G N 2.057 110.911 108.800 0.091 0.000 2.160 16 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.251 16 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.251 16 G C 0.021 174.977 174.900 0.094 0.000 1.008 16 G CA 0.279 45.423 45.100 0.074 0.000 0.724 16 G HN 0.347 nan 8.290 nan 0.000 0.514 17 F N 1.758 121.708 119.950 -0.000 0.000 2.578 17 F HA 0.454 4.981 4.527 -0.000 0.000 0.376 17 F C 1.352 177.152 175.800 -0.000 0.000 1.085 17 F CA 0.543 58.543 58.000 -0.000 0.000 1.260 17 F CB 0.839 39.839 39.000 -0.000 0.000 1.095 17 F HN 0.531 nan 8.300 nan 0.000 0.573 18 S N 6.813 122.119 115.700 -0.656 0.000 3.604 18 S HA -0.164 4.306 4.470 -0.001 0.000 0.181 18 S C -1.495 173.016 174.600 -0.148 0.000 0.504 18 S CA 0.075 58.008 58.200 -0.445 0.000 1.393 18 S CB -0.648 62.144 63.200 -0.680 0.000 1.223 18 S HN 0.674 nan 8.310 nan 0.000 0.320 19 P HA -0.169 nan 4.420 nan 0.000 0.216 19 P C 1.579 178.878 177.300 -0.002 0.000 1.167 19 P CA 1.351 64.442 63.100 -0.015 0.000 0.914 19 P CB 0.103 31.794 31.700 -0.014 0.000 0.793 20 E N -0.662 119.528 120.200 -0.017 0.000 2.072 20 E HA -0.153 4.197 4.350 -0.001 0.000 0.190 20 E C 2.001 178.603 176.600 0.003 0.000 0.982 20 E CA 0.955 57.351 56.400 -0.006 0.000 0.803 20 E CB -0.662 29.030 29.700 -0.013 0.000 0.755 20 E HN 0.361 nan 8.360 nan 0.000 0.453 21 E N 0.710 120.908 120.200 -0.004 0.000 2.077 21 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 21 E C 2.233 178.864 176.600 0.051 0.000 0.989 21 E CA 0.462 56.872 56.400 0.016 0.000 0.800 21 E CB -0.242 29.459 29.700 0.002 0.000 0.746 21 E HN 0.125 nan 8.360 nan 0.000 0.452 22 L N 0.780 122.048 121.223 0.075 0.000 2.093 22 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 22 L C 2.233 179.143 176.870 0.067 0.000 1.085 22 L CA 1.688 56.597 54.840 0.114 0.000 0.755 22 L CB -0.533 41.635 42.059 0.181 0.000 0.904 22 L HN 0.021 nan 8.230 nan 0.000 0.435 23 A N -0.504 122.343 122.820 0.046 0.000 1.908 23 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 23 A C 2.453 180.052 177.584 0.026 0.000 1.181 23 A CA 1.804 53.860 52.037 0.031 0.000 0.627 23 A CB -1.112 17.901 19.000 0.021 0.000 0.818 23 A HN 0.538 nan 8.150 nan 0.000 0.445 24 A N -0.156 122.679 122.820 0.025 0.000 1.902 24 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 24 A C 2.171 179.769 177.584 0.024 0.000 1.181 24 A CA 1.537 53.586 52.037 0.021 0.000 0.623 24 A CB -0.615 18.396 19.000 0.019 0.000 0.818 24 A HN 0.488 nan 8.150 nan 0.000 0.443 25 L N -0.877 120.366 121.223 0.033 0.000 2.046 25 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 25 L C 2.661 179.545 176.870 0.023 0.000 1.077 25 L CA 1.808 56.666 54.840 0.030 0.000 0.747 25 L CB -0.670 41.413 42.059 0.040 0.000 0.896 25 L HN 0.618 nan 8.230 nan 0.000 0.432 26 E N 0.384 120.599 120.200 0.026 0.000 2.049 26 E HA -0.240 4.109 4.350 -0.001 0.000 0.198 26 E C 2.215 178.824 176.600 0.014 0.000 1.007 26 E CA 1.927 58.339 56.400 0.020 0.000 0.809 26 E CB 0.071 29.785 29.700 0.023 0.000 0.749 26 E HN 0.365 nan 8.360 nan 0.000 0.450 27 S N 0.620 116.329 115.700 0.014 0.000 2.382 27 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 27 S C 1.699 176.305 174.600 0.009 0.000 1.027 27 S CA 1.011 59.217 58.200 0.011 0.000 0.991 27 S CB -0.194 63.012 63.200 0.010 0.000 0.823 27 S HN 0.314 nan 8.310 nan 0.000 0.469 28 E N 1.019 121.225 120.200 0.011 0.000 2.077 28 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 28 E C 2.160 178.765 176.600 0.007 0.000 0.989 28 E CA 0.686 57.091 56.400 0.009 0.000 0.800 28 E CB -0.372 29.335 29.700 0.011 0.000 0.746 28 E HN 0.427 nan 8.360 nan 0.000 0.452 29 L N 1.167 122.395 121.223 0.008 0.000 2.046 29 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 29 L C 2.458 179.330 176.870 0.004 0.000 1.077 29 L CA 1.447 56.290 54.840 0.005 0.000 0.747 29 L CB -0.082 41.980 42.059 0.005 0.000 0.896 29 L HN 0.080 nan 8.230 nan 0.000 0.432 30 Q N -0.495 119.308 119.800 0.005 0.000 2.084 30 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 30 Q C 2.325 178.328 176.000 0.004 0.000 0.978 30 Q CA 1.541 57.346 55.803 0.005 0.000 0.844 30 Q CB -0.320 28.422 28.738 0.005 0.000 0.898 30 Q HN 0.726 nan 8.270 nan 0.000 0.426 31 A N 1.063 123.886 122.820 0.005 0.000 1.908 31 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 31 A C 2.025 179.611 177.584 0.003 0.000 1.181 31 A CA 1.076 53.116 52.037 0.004 0.000 0.627 31 A CB -0.735 18.268 19.000 0.004 0.000 0.818 31 A HN 0.421 nan 8.150 nan 0.000 0.445 32 L N -0.558 120.667 121.223 0.003 0.000 2.083 32 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 32 L C 2.489 179.360 176.870 0.002 0.000 1.083 32 L CA 1.858 56.699 54.840 0.002 0.000 0.752 32 L CB -0.358 41.702 42.059 0.002 0.000 0.899 32 L HN 0.516 nan 8.230 nan 0.000 0.433 33 E N -0.403 119.798 120.200 0.002 0.000 2.077 33 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 33 E C 2.094 178.695 176.600 0.001 0.000 0.989 33 E CA 0.998 57.399 56.400 0.001 0.000 0.800 33 E CB 0.051 29.752 29.700 0.001 0.000 0.746 33 E HN 0.329 nan 8.360 nan 0.000 0.452 34 K N 1.025 121.426 120.400 0.002 0.000 2.057 34 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 34 K C 1.970 178.571 176.600 0.001 0.000 1.049 34 K CA 0.832 57.120 56.287 0.002 0.000 0.931 34 K CB -0.170 32.331 32.500 0.002 0.000 0.714 34 K HN 0.006 nan 8.250 nan 0.000 0.440 35 K N 0.855 121.256 120.400 0.002 0.000 2.097 35 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 35 K C 2.128 178.729 176.600 0.001 0.000 1.050 35 K CA 0.581 56.869 56.287 0.001 0.000 0.938 35 K CB -0.319 32.182 32.500 0.001 0.000 0.718 35 K HN 0.031 nan 8.250 nan 0.000 0.442 36 L N 1.045 122.269 121.223 0.001 0.000 2.046 36 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 36 L C 2.145 179.016 176.870 0.000 0.000 1.077 36 L CA 1.938 56.778 54.840 0.000 0.000 0.747 36 L CB -0.705 41.354 42.059 0.000 0.000 0.896 36 L HN 0.091 nan 8.230 nan 0.000 0.432 37 A N -0.491 122.329 122.820 0.001 0.000 1.933 37 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 37 A C 2.446 180.030 177.584 0.001 0.000 1.175 37 A CA 1.645 53.682 52.037 0.000 0.000 0.628 37 A CB -1.109 17.892 19.000 0.001 0.000 0.814 37 A HN 0.577 nan 8.150 nan 0.000 0.444 38 A N -0.212 122.608 122.820 0.001 0.000 1.930 38 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 38 A C 2.137 179.722 177.584 0.001 0.000 1.175 38 A CA 1.392 53.430 52.037 0.001 0.000 0.627 38 A CB -0.544 18.456 19.000 0.001 0.000 0.815 38 A HN 0.475 nan 8.150 nan 0.000 0.443 39 L N -0.774 120.450 121.223 0.000 0.000 2.056 39 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 39 L C 2.539 179.410 176.870 0.000 0.000 1.078 39 L CA 1.666 56.506 54.840 0.000 0.000 0.749 39 L CB -0.486 41.573 42.059 0.000 0.000 0.901 39 L HN 0.359 nan 8.230 nan 0.000 0.433 40 K N -0.345 120.055 120.400 0.000 0.000 2.097 40 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 40 K C 2.308 178.908 176.600 0.000 0.000 1.049 40 K CA 1.514 57.801 56.287 0.000 0.000 0.933 40 K CB -0.135 32.365 32.500 -0.000 0.000 0.717 40 K HN 0.150 nan 8.250 nan 0.000 0.442 41 S N 1.173 116.873 115.700 0.000 0.000 2.368 41 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 41 S C 1.860 176.460 174.600 0.000 0.000 1.029 41 S CA 1.346 59.546 58.200 0.000 0.000 0.988 41 S CB -0.123 63.077 63.200 0.000 0.000 0.838 41 S HN 0.178 nan 8.310 nan 0.000 0.462 42 K N 1.644 122.044 120.400 0.000 0.000 2.063 42 K HA -0.039 4.281 4.320 -0.001 0.000 0.208 42 K C 1.911 178.511 176.600 0.000 0.000 1.048 42 K CA 0.983 57.270 56.287 0.000 0.000 0.928 42 K CB -0.741 31.759 32.500 0.000 0.000 0.713 42 K HN 0.245 nan 8.250 nan 0.000 0.442 43 L N 1.017 122.240 121.223 0.000 0.000 2.017 43 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 43 L C 2.319 179.189 176.870 0.000 0.000 1.073 43 L CA 2.062 56.902 54.840 0.000 0.000 0.745 43 L CB -1.026 41.033 42.059 -0.000 0.000 0.894 43 L HN 0.388 nan 8.230 nan 0.000 0.432 44 Q N -0.233 119.567 119.800 0.000 0.000 2.124 44 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 44 Q C 2.113 178.113 176.000 0.000 0.000 0.977 44 Q CA 2.088 57.891 55.803 0.000 0.000 0.850 44 Q CB -0.461 28.277 28.738 0.000 0.000 0.901 44 Q HN 0.603 nan 8.270 nan 0.000 0.429 45 A N 0.168 122.988 122.820 0.000 0.000 1.902 45 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 45 A C 2.115 179.699 177.584 0.000 0.000 1.181 45 A CA 1.401 53.438 52.037 0.000 0.000 0.623 45 A CB -0.771 18.229 19.000 0.000 0.000 0.818 45 A HN 0.470 nan 8.150 nan 0.000 0.443 46 L N -0.814 120.409 121.223 0.000 0.000 2.083 46 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 46 L C 2.549 179.419 176.870 0.000 0.000 1.083 46 L CA 1.711 56.551 54.840 0.000 0.000 0.752 46 L CB -0.403 41.656 42.059 0.000 0.000 0.899 46 L HN 0.392 nan 8.230 nan 0.000 0.433 47 K N 0.002 120.402 120.400 0.000 0.000 2.148 47 K HA -0.033 4.286 4.320 -0.001 0.000 0.204 47 K C 1.315 177.915 176.600 0.000 0.000 1.050 47 K CA 0.539 56.826 56.287 -0.000 0.000 0.942 47 K CB -0.395 32.105 32.500 -0.000 0.000 0.724 47 K HN 0.339 nan 8.250 nan 0.000 0.446 48 G N 0.000 108.800 108.800 0.000 0.000 5.446 48 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 48 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.100 45.100 0.000 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925