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 3og0_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 1.273 121.682 120.400 0.015 0.000 2.422 2 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 2 K C -0.175 176.432 176.600 0.013 0.000 0.933 2 K CA -0.337 55.958 56.287 0.014 0.000 0.798 2 K CB 3.177 35.689 32.500 0.020 0.000 1.238 2 K HN 0.683 nan 8.250 nan 0.000 0.428 3 V N -0.089 119.831 119.914 0.010 0.000 5.209 3 V HA 0.604 4.724 4.120 -0.000 0.000 0.273 3 V C 0.206 176.304 176.094 0.008 0.000 1.376 3 V CA -0.492 61.812 62.300 0.008 0.000 0.689 3 V CB -0.148 31.679 31.823 0.006 0.000 1.297 3 V HN 0.967 nan 8.190 nan 0.000 0.391 4 R N -2.533 117.970 120.500 0.006 0.000 4.682 4 R HA -0.022 4.318 4.340 -0.000 0.000 0.188 4 R C 0.426 176.729 176.300 0.004 0.000 0.720 4 R CA 0.115 56.218 56.100 0.005 0.000 0.803 4 R CB -1.499 28.804 30.300 0.006 0.000 1.372 4 R HN 1.128 nan 8.270 nan 0.000 0.435 5 A N 0.903 123.725 122.820 0.003 0.000 1.855 5 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 5 A C 0.953 178.538 177.584 0.002 0.000 1.195 5 A CA 1.533 53.572 52.037 0.002 0.000 0.610 5 A CB -0.107 18.893 19.000 0.001 0.000 0.837 5 A HN 0.598 nan 8.150 nan 0.000 0.444 6 S N -0.344 115.356 115.700 0.001 0.000 2.481 6 S HA 0.296 4.766 4.470 -0.000 0.000 0.282 6 S C 0.669 175.269 174.600 0.001 0.000 1.243 6 S CA 0.185 58.385 58.200 0.000 0.000 1.078 6 S CB 0.706 63.905 63.200 -0.001 0.000 0.916 6 S HN 0.544 nan 8.310 nan 0.000 0.495 7 V N 5.830 125.744 119.914 -0.000 0.000 3.064 7 V HA 0.371 4.491 4.120 -0.000 0.000 0.215 7 V C 0.404 176.495 176.094 -0.004 0.000 1.167 7 V CA 1.303 63.604 62.300 0.001 0.000 1.286 7 V CB -0.825 30.999 31.823 0.003 0.000 1.103 7 V HN 1.221 nan 8.190 nan 0.000 0.510 8 K N 0.544 120.940 120.400 -0.007 0.000 0.975 8 K HA -0.233 4.087 4.320 -0.000 0.000 0.771 8 K C -0.783 175.803 176.600 -0.023 0.000 2.087 8 K CA 1.178 57.456 56.287 -0.014 0.000 1.461 8 K CB -1.343 31.146 32.500 -0.018 0.000 2.591 8 K HN 0.653 nan 8.250 nan 0.000 0.353 9 K N 0.591 120.970 120.400 -0.036 0.000 2.098 9 K HA 0.479 4.799 4.320 -0.000 0.000 0.258 9 K C 0.544 177.082 176.600 -0.104 0.000 0.973 9 K CA -0.602 55.649 56.287 -0.060 0.000 0.898 9 K CB 0.927 33.397 32.500 -0.050 0.000 1.057 9 K HN 0.580 nan 8.250 nan 0.000 0.447 10 L N -0.201 120.903 121.223 -0.198 0.000 2.664 10 L HA 0.309 4.649 4.340 -0.000 0.000 0.233 10 L C 0.218 176.899 176.870 -0.315 0.000 1.113 10 L CA -0.468 54.197 54.840 -0.291 0.000 0.896 10 L CB 0.114 41.893 42.059 -0.466 0.000 1.163 10 L HN 0.942 nan 8.230 nan 0.000 0.497 11 C N -1.838 117.310 119.300 -0.252 0.000 3.295 11 C HA 0.302 4.762 4.460 -0.000 0.000 0.341 11 C C 1.386 176.332 174.990 -0.073 0.000 1.418 11 C CA -1.009 57.922 59.018 -0.144 0.000 1.240 11 C CB 1.530 29.192 27.740 -0.130 0.000 1.562 11 C HN 0.526 nan 8.230 nan 0.000 0.457 12 R N 0.994 121.473 120.500 -0.036 0.000 2.339 12 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 12 R C 0.803 177.100 176.300 -0.005 0.000 1.018 12 R CA 1.734 57.823 56.100 -0.018 0.000 1.036 12 R CB -0.663 29.631 30.300 -0.010 0.000 0.899 12 R HN 0.809 nan 8.270 nan 0.000 0.473 13 N N -0.150 118.552 118.700 0.005 0.000 2.214 13 N HA 0.102 4.842 4.740 -0.000 0.000 0.214 13 N C -0.561 174.966 175.510 0.029 0.000 1.132 13 N CA -0.601 52.464 53.050 0.024 0.000 0.856 13 N CB 0.438 38.952 38.487 0.046 0.000 1.020 13 N HN 0.183 nan 8.380 nan 0.000 0.509 14 C N 0.249 119.556 119.300 0.011 0.000 2.470 14 C HA 0.248 4.708 4.460 -0.000 0.000 0.350 14 C C 1.611 176.607 174.990 0.010 0.000 1.341 14 C CA -0.147 58.879 59.018 0.013 0.000 2.440 14 C CB 1.699 29.432 27.740 -0.012 0.000 2.295 14 C HN 0.453 nan 8.230 nan 0.000 0.645 15 K N -0.104 120.303 120.400 0.012 0.000 2.431 15 K HA 0.427 4.747 4.320 -0.000 0.000 0.213 15 K C -0.081 176.522 176.600 0.005 0.000 1.258 15 K CA 0.211 56.503 56.287 0.008 0.000 0.845 15 K CB -0.321 32.185 32.500 0.011 0.000 1.498 15 K HN 0.633 nan 8.250 nan 0.000 0.451 16 I N 2.008 122.582 120.570 0.007 0.000 8.342 16 I HA -0.186 3.984 4.170 -0.000 0.000 0.126 16 I C -1.267 174.852 176.117 0.004 0.000 1.849 16 I CA 0.564 61.867 61.300 0.005 0.000 2.049 16 I CB -0.607 37.393 38.000 0.001 0.000 3.803 16 I HN 0.137 nan 8.210 nan 0.000 0.173 17 V N 3.232 123.149 119.914 0.005 0.000 2.932 17 V HA 0.475 4.595 4.120 -0.000 0.000 0.307 17 V C -0.080 176.016 176.094 0.004 0.000 1.147 17 V CA -1.221 61.081 62.300 0.004 0.000 0.951 17 V CB 1.945 33.770 31.823 0.004 0.000 1.031 17 V HN 0.602 nan 8.190 nan 0.000 0.426 18 K N 2.195 122.597 120.400 0.003 0.000 2.378 18 K HA 0.324 4.644 4.320 -0.000 0.000 0.288 18 K C 0.216 176.818 176.600 0.003 0.000 1.057 18 K CA -0.110 56.178 56.287 0.002 0.000 0.971 18 K CB 0.389 32.890 32.500 0.002 0.000 0.975 18 K HN 0.725 nan 8.250 nan 0.000 0.475 19 R N 4.431 124.932 120.500 0.003 0.000 3.135 19 R HA 0.060 4.400 4.340 -0.000 0.000 0.343 19 R C -0.737 175.564 176.300 0.003 0.000 1.227 19 R CA 0.073 56.175 56.100 0.003 0.000 1.227 19 R CB -0.010 30.293 30.300 0.004 0.000 1.436 19 R HN 0.916 nan 8.270 nan 0.000 0.595 20 D N -1.857 118.544 120.400 0.002 0.000 3.894 20 D HA -0.134 4.506 4.640 -0.000 0.000 0.214 20 D C 0.692 176.993 176.300 0.002 0.000 0.635 20 D CA 1.060 55.062 54.000 0.002 0.000 1.774 20 D CB -1.070 39.731 40.800 0.002 0.000 1.175 20 D HN 0.432 nan 8.370 nan 0.000 0.602 21 G N 0.445 109.247 108.800 0.002 0.000 2.801 21 G HA2 0.350 4.310 3.960 -0.000 0.000 0.191 21 G HA3 0.350 4.310 3.960 -0.000 0.000 0.191 21 G C 0.270 175.171 174.900 0.002 0.000 1.223 21 G CA 0.739 45.840 45.100 0.002 0.000 0.904 21 G HN 0.567 nan 8.290 nan 0.000 0.789 22 V N 1.095 121.010 119.914 0.002 0.000 2.356 22 V HA 0.484 4.604 4.120 -0.000 0.000 0.258 22 V C 0.419 176.515 176.094 0.003 0.000 1.065 22 V CA -1.048 61.253 62.300 0.003 0.000 0.935 22 V CB 0.172 31.997 31.823 0.003 0.000 1.061 22 V HN 0.215 nan 8.190 nan 0.000 0.484 23 I N 5.730 126.302 120.570 0.003 0.000 2.886 23 I HA 0.068 4.238 4.170 -0.000 0.000 0.293 23 I C 1.122 177.242 176.117 0.005 0.000 1.157 23 I CA 0.649 61.951 61.300 0.003 0.000 1.472 23 I CB -0.532 37.469 38.000 0.002 0.000 1.492 23 I HN 0.658 nan 8.210 nan 0.000 0.652 24 R N 4.360 124.864 120.500 0.006 0.000 2.543 24 R HA 0.697 5.037 4.340 -0.000 0.000 0.268 24 R C -0.712 175.594 176.300 0.010 0.000 1.067 24 R CA -0.800 55.305 56.100 0.008 0.000 1.142 24 R CB 1.523 31.828 30.300 0.008 0.000 1.110 24 R HN 0.259 nan 8.270 nan 0.000 0.549 25 V N 3.141 123.063 119.914 0.014 0.000 2.531 25 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 25 V C -0.441 175.668 176.094 0.024 0.000 1.034 25 V CA -0.769 61.542 62.300 0.018 0.000 0.865 25 V CB 1.864 33.699 31.823 0.020 0.000 0.995 25 V HN 0.529 nan 8.190 nan 0.000 0.424 26 I N 3.522 124.106 120.570 0.024 0.000 2.404 26 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 26 I C -0.088 176.052 176.117 0.038 0.000 0.992 26 I CA -0.251 61.065 61.300 0.027 0.000 1.149 26 I CB 1.516 39.526 38.000 0.018 0.000 1.315 26 I HN 0.680 nan 8.210 nan 0.000 0.446 27 C N 5.076 124.405 119.300 0.048 0.000 2.379 27 C HA 0.520 4.980 4.460 -0.000 0.000 0.323 27 C C 1.414 176.428 174.990 0.039 0.000 1.262 27 C CA -0.214 58.845 59.018 0.067 0.000 1.581 27 C CB 0.929 28.743 27.740 0.122 0.000 2.221 27 C HN 0.947 nan 8.230 nan 0.000 0.497 28 S N 3.440 119.164 115.700 0.039 0.000 2.512 28 S HA 0.212 4.682 4.470 -0.000 0.000 0.216 28 S C 1.214 175.826 174.600 0.020 0.000 1.006 28 S CA 0.516 58.729 58.200 0.022 0.000 0.915 28 S CB 0.181 63.392 63.200 0.019 0.000 0.824 28 S HN 0.992 nan 8.310 nan 0.000 0.497 29 A N 1.983 124.826 122.820 0.038 0.000 1.878 29 A HA 0.310 4.630 4.320 -0.000 0.000 0.215 29 A C 0.999 178.572 177.584 -0.019 0.000 1.310 29 A CA 0.505 52.560 52.037 0.029 0.000 0.612 29 A CB -0.116 18.929 19.000 0.076 0.000 0.989 29 A HN 0.373 nan 8.150 nan 0.000 0.472 30 E N -0.807 119.349 120.200 -0.072 0.000 2.212 30 E HA 0.358 4.708 4.350 -0.000 0.000 0.270 30 E C -2.116 174.380 176.600 -0.174 0.000 0.956 30 E CA -1.927 54.348 56.400 -0.208 0.000 0.825 30 E CB 1.366 30.758 29.700 -0.514 0.000 1.167 30 E HN 0.067 nan 8.360 nan 0.000 0.400 31 P HA 0.067 nan 4.420 nan 0.000 0.231 31 P C 0.852 178.096 177.300 -0.093 0.000 1.168 31 P CA 0.747 63.798 63.100 -0.082 0.000 0.779 31 P CB 0.450 32.115 31.700 -0.058 0.000 0.844 32 K N -0.688 119.607 120.400 -0.175 0.000 2.097 32 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 32 K C 1.641 178.218 176.600 -0.038 0.000 1.049 32 K CA 1.218 57.425 56.287 -0.133 0.000 0.933 32 K CB -0.557 31.835 32.500 -0.179 0.000 0.717 32 K HN 0.436 nan 8.250 nan 0.000 0.442 33 H N 0.294 119.364 119.070 -0.000 0.000 2.555 33 H HA 0.018 4.574 4.556 -0.000 0.000 0.269 33 H C 0.438 175.766 175.328 -0.000 0.000 0.988 33 H CA -0.102 55.946 56.048 -0.000 0.000 1.178 33 H CB 0.187 29.949 29.762 -0.000 0.000 1.373 33 H HN 0.008 nan 8.280 nan 0.000 0.588 34 K N 2.335 122.787 120.400 0.086 0.000 2.350 34 K HA 0.020 4.340 4.320 -0.000 0.000 0.279 34 K C -0.558 176.068 176.600 0.042 0.000 1.027 34 K CA -0.128 56.190 56.287 0.051 0.000 0.969 34 K CB 0.425 32.939 32.500 0.024 0.000 0.954 34 K HN 0.341 nan 8.250 nan 0.000 0.474 35 Q N 3.641 123.461 119.800 0.034 0.000 2.327 35 Q HA 0.286 4.626 4.340 -0.000 0.000 0.265 35 Q C -1.401 174.609 176.000 0.017 0.000 0.993 35 Q CA -1.082 54.736 55.803 0.025 0.000 0.885 35 Q CB 1.645 30.400 28.738 0.029 0.000 1.379 35 Q HN 0.567 nan 8.270 nan 0.000 0.408 36 R N 1.587 122.095 120.500 0.013 0.000 2.691 36 R HA 0.424 4.764 4.340 -0.000 0.000 0.259 36 R C -0.938 175.367 176.300 0.008 0.000 1.048 36 R CA -0.038 56.067 56.100 0.009 0.000 1.086 36 R CB 1.411 31.716 30.300 0.008 0.000 1.166 36 R HN 0.913 nan 8.270 nan 0.000 0.526 37 Q N -0.288 119.515 119.800 0.006 0.000 3.243 37 Q HA -0.145 4.195 4.340 -0.000 0.000 0.024 37 Q C -1.233 174.770 176.000 0.004 0.000 1.715 37 Q CA 0.872 56.678 55.803 0.005 0.000 0.237 37 Q CB -0.655 28.086 28.738 0.005 0.000 0.590 37 Q HN 1.081 nan 8.270 nan 0.000 0.322 38 G N 0.000 108.802 108.800 0.003 0.000 0.000 38 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.002 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000