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 3oas_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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 1.262 121.670 120.400 0.012 0.000 2.501 2 K HA 0.647 4.967 4.320 0.000 0.000 0.252 2 K C -0.108 176.495 176.600 0.004 0.000 0.934 2 K CA -0.286 56.005 56.287 0.006 0.000 0.797 2 K CB 3.221 35.722 32.500 0.002 0.000 1.270 2 K HN 0.688 nan 8.250 nan 0.000 0.431 3 V N 0.229 120.144 119.914 0.002 0.000 5.419 3 V HA 0.543 4.663 4.120 0.000 0.000 0.270 3 V C 0.305 176.398 176.094 -0.002 0.000 1.335 3 V CA -0.323 61.978 62.300 0.001 0.000 0.646 3 V CB -0.362 31.462 31.823 0.001 0.000 1.265 3 V HN 0.983 nan 8.190 nan 0.000 0.359 4 R N -2.509 117.990 120.500 -0.002 0.000 4.411 4 R HA -0.034 4.306 4.340 0.000 0.000 0.263 4 R C 0.465 176.762 176.300 -0.004 0.000 0.493 4 R CA 0.122 56.219 56.100 -0.004 0.000 0.932 4 R CB -1.596 28.700 30.300 -0.007 0.000 1.284 4 R HN 1.107 nan 8.270 nan 0.000 0.427 5 A N 0.987 123.805 122.820 -0.005 0.000 1.835 5 A HA 0.026 4.346 4.320 0.000 0.000 0.213 5 A C 0.927 178.508 177.584 -0.005 0.000 1.210 5 A CA 1.508 53.542 52.037 -0.004 0.000 0.605 5 A CB -0.241 18.756 19.000 -0.004 0.000 0.860 5 A HN 0.653 nan 8.150 nan 0.000 0.447 6 S N -0.675 115.021 115.700 -0.007 0.000 2.515 6 S HA 0.245 4.715 4.470 0.000 0.000 0.285 6 S C 0.671 175.264 174.600 -0.011 0.000 1.265 6 S CA 0.278 58.472 58.200 -0.009 0.000 1.079 6 S CB 0.868 64.061 63.200 -0.012 0.000 0.877 6 S HN 0.629 nan 8.310 nan 0.000 0.493 7 V N 5.711 125.619 119.914 -0.010 0.000 3.050 7 V HA 0.323 4.443 4.120 0.000 0.000 0.223 7 V C 0.471 176.557 176.094 -0.013 0.000 1.162 7 V CA 1.278 63.572 62.300 -0.009 0.000 1.247 7 V CB -0.848 30.973 31.823 -0.003 0.000 1.125 7 V HN 1.227 nan 8.190 nan 0.000 0.508 8 K N 0.906 121.301 120.400 -0.009 0.000 1.421 8 K HA -0.255 4.065 4.320 0.000 0.000 0.718 8 K C -0.694 175.899 176.600 -0.011 0.000 1.762 8 K CA 1.339 57.620 56.287 -0.010 0.000 1.298 8 K CB -1.287 31.204 32.500 -0.015 0.000 2.292 8 K HN 0.604 nan 8.250 nan 0.000 0.525 9 K N 0.404 120.800 120.400 -0.008 0.000 2.098 9 K HA 0.478 4.798 4.320 0.000 0.000 0.258 9 K C 0.510 177.094 176.600 -0.027 0.000 0.973 9 K CA -0.639 55.648 56.287 -0.000 0.000 0.898 9 K CB 1.002 33.513 32.500 0.018 0.000 1.057 9 K HN 0.573 nan 8.250 nan 0.000 0.447 10 L N -0.215 120.982 121.223 -0.043 0.000 2.701 10 L HA 0.307 4.647 4.340 0.000 0.000 0.238 10 L C 0.233 177.099 176.870 -0.006 0.000 1.106 10 L CA -0.432 54.328 54.840 -0.133 0.000 0.898 10 L CB 0.211 41.968 42.059 -0.504 0.000 1.188 10 L HN 0.955 nan 8.230 nan 0.000 0.508 11 C N -1.919 117.441 119.300 0.100 0.000 3.295 11 C HA 0.296 4.756 4.460 0.000 0.000 0.341 11 C C 1.433 176.470 174.990 0.078 0.000 1.418 11 C CA -0.983 58.101 59.018 0.109 0.000 1.240 11 C CB 1.516 29.365 27.740 0.180 0.000 1.562 11 C HN 0.522 nan 8.230 nan 0.000 0.457 12 R N 1.071 121.603 120.500 0.052 0.000 2.357 12 R HA 0.026 4.366 4.340 0.000 0.000 0.202 12 R C 0.847 177.165 176.300 0.030 0.000 1.047 12 R CA 1.779 57.899 56.100 0.033 0.000 1.034 12 R CB -0.599 29.715 30.300 0.022 0.000 0.875 12 R HN 0.807 nan 8.270 nan 0.000 0.473 13 N N 0.116 118.838 118.700 0.037 0.000 2.238 13 N HA 0.089 4.829 4.740 0.000 0.000 0.222 13 N C -0.644 174.884 175.510 0.029 0.000 1.133 13 N CA -0.581 52.481 53.050 0.021 0.000 0.854 13 N CB 0.430 38.916 38.487 -0.001 0.000 1.041 13 N HN 0.200 nan 8.380 nan 0.000 0.510 14 C N 0.190 119.519 119.300 0.048 0.000 2.403 14 C HA 0.314 4.774 4.460 0.000 0.000 0.361 14 C C 1.578 176.585 174.990 0.029 0.000 1.274 14 C CA -0.372 58.676 59.018 0.050 0.000 2.433 14 C CB 1.814 29.593 27.740 0.065 0.000 2.323 14 C HN 0.434 nan 8.230 nan 0.000 0.614 15 K N -0.070 120.346 120.400 0.026 0.000 2.431 15 K HA 0.430 4.750 4.320 0.000 0.000 0.213 15 K C -0.051 176.557 176.600 0.014 0.000 1.258 15 K CA 0.224 56.522 56.287 0.017 0.000 0.845 15 K CB -0.244 32.264 32.500 0.014 0.000 1.498 15 K HN 0.656 nan 8.250 nan 0.000 0.451 16 I N 2.020 122.599 120.570 0.015 0.000 8.342 16 I HA -0.190 3.980 4.170 0.000 0.000 0.126 16 I C -1.258 174.864 176.117 0.008 0.000 1.849 16 I CA 0.563 61.869 61.300 0.011 0.000 2.049 16 I CB -0.735 37.270 38.000 0.009 0.000 3.803 16 I HN 0.119 nan 8.210 nan 0.000 0.173 17 V N 3.232 123.150 119.914 0.007 0.000 2.851 17 V HA 0.450 4.570 4.120 0.000 0.000 0.307 17 V C -0.044 176.053 176.094 0.005 0.000 1.129 17 V CA -1.216 61.087 62.300 0.006 0.000 0.932 17 V CB 1.921 33.748 31.823 0.006 0.000 1.024 17 V HN 0.625 nan 8.190 nan 0.000 0.426 18 K N 2.509 122.911 120.400 0.004 0.000 2.382 18 K HA 0.278 4.598 4.320 0.000 0.000 0.286 18 K C 0.191 176.792 176.600 0.003 0.000 1.062 18 K CA -0.042 56.247 56.287 0.003 0.000 1.000 18 K CB 0.294 32.796 32.500 0.003 0.000 0.954 18 K HN 0.692 nan 8.250 nan 0.000 0.470 19 R N 4.631 125.133 120.500 0.003 0.000 3.559 19 R HA 0.053 4.393 4.340 0.000 0.000 0.273 19 R C -0.662 175.640 176.300 0.003 0.000 1.423 19 R CA 0.044 56.146 56.100 0.003 0.000 1.581 19 R CB -0.049 30.253 30.300 0.004 0.000 1.338 19 R HN 0.931 nan 8.270 nan 0.000 0.667 20 D N -1.027 119.375 120.400 0.002 0.000 3.807 20 D HA -0.148 4.492 4.640 0.000 0.000 0.210 20 D C 0.768 177.069 176.300 0.002 0.000 0.733 20 D CA 1.180 55.181 54.000 0.002 0.000 1.995 20 D CB -1.092 39.709 40.800 0.002 0.000 1.188 20 D HN 0.496 nan 8.370 nan 0.000 0.560 21 G N 0.451 109.252 108.800 0.002 0.000 2.453 21 G HA2 0.341 4.301 3.960 0.000 0.000 0.184 21 G HA3 0.341 4.301 3.960 0.000 0.000 0.184 21 G C 0.341 175.242 174.900 0.002 0.000 1.342 21 G CA 0.700 45.801 45.100 0.002 0.000 0.771 21 G HN 0.626 nan 8.290 nan 0.000 0.956 22 V N 1.380 121.295 119.914 0.002 0.000 2.397 22 V HA 0.460 4.580 4.120 0.000 0.000 0.262 22 V C 0.359 176.454 176.094 0.003 0.000 1.047 22 V CA -0.849 61.452 62.300 0.002 0.000 1.003 22 V CB 0.141 31.965 31.823 0.002 0.000 1.037 22 V HN 0.225 nan 8.190 nan 0.000 0.480 23 I N 5.995 126.567 120.570 0.002 0.000 2.577 23 I HA 0.180 4.350 4.170 0.000 0.000 0.299 23 I C 1.083 177.203 176.117 0.004 0.000 1.157 23 I CA 0.473 61.774 61.300 0.003 0.000 1.418 23 I CB -0.514 37.487 38.000 0.002 0.000 1.467 23 I HN 0.662 nan 8.210 nan 0.000 0.624 24 R N 4.282 124.785 120.500 0.005 0.000 2.543 24 R HA 0.700 5.040 4.340 0.000 0.000 0.268 24 R C -0.728 175.578 176.300 0.010 0.000 1.067 24 R CA -0.803 55.301 56.100 0.008 0.000 1.142 24 R CB 1.562 31.866 30.300 0.008 0.000 1.110 24 R HN 0.271 nan 8.270 nan 0.000 0.549 25 V N 3.169 123.091 119.914 0.014 0.000 2.540 25 V HA 0.382 4.502 4.120 0.000 0.000 0.302 25 V C -0.393 175.716 176.094 0.025 0.000 1.035 25 V CA -0.787 61.525 62.300 0.020 0.000 0.873 25 V CB 1.852 33.689 31.823 0.024 0.000 0.992 25 V HN 0.523 nan 8.190 nan 0.000 0.428 26 I N 3.531 124.115 120.570 0.024 0.000 2.404 26 I HA 0.430 4.600 4.170 0.000 0.000 0.293 26 I C -0.084 176.049 176.117 0.027 0.000 0.992 26 I CA -0.278 61.035 61.300 0.022 0.000 1.149 26 I CB 1.470 39.478 38.000 0.013 0.000 1.315 26 I HN 0.713 nan 8.210 nan 0.000 0.446 27 C N 5.272 124.587 119.300 0.026 0.000 2.379 27 C HA 0.526 4.986 4.460 0.000 0.000 0.323 27 C C 1.454 176.434 174.990 -0.017 0.000 1.262 27 C CA -0.197 58.829 59.018 0.013 0.000 1.581 27 C CB 0.887 28.642 27.740 0.025 0.000 2.221 27 C HN 0.952 nan 8.230 nan 0.000 0.497 28 S N 3.817 119.501 115.700 -0.025 0.000 2.502 28 S HA 0.174 4.644 4.470 0.000 0.000 0.215 28 S C 1.429 175.999 174.600 -0.051 0.000 1.009 28 S CA 0.579 58.761 58.200 -0.030 0.000 0.908 28 S CB 0.028 63.217 63.200 -0.018 0.000 0.801 28 S HN 1.042 nan 8.310 nan 0.000 0.505 29 A N 2.117 124.889 122.820 -0.080 0.000 1.832 29 A HA 0.226 4.546 4.320 0.000 0.000 0.214 29 A C 1.100 178.598 177.584 -0.144 0.000 1.242 29 A CA 0.630 52.602 52.037 -0.109 0.000 0.603 29 A CB -0.225 18.696 19.000 -0.133 0.000 0.902 29 A HN 0.390 nan 8.150 nan 0.000 0.455 30 E N -0.905 119.142 120.200 -0.255 0.000 2.212 30 E HA 0.351 4.701 4.350 0.000 0.000 0.270 30 E C -2.077 174.438 176.600 -0.141 0.000 0.956 30 E CA -1.921 54.336 56.400 -0.238 0.000 0.825 30 E CB 1.273 30.727 29.700 -0.409 0.000 1.167 30 E HN 0.070 nan 8.360 nan 0.000 0.400 31 P HA 0.063 nan 4.420 nan 0.000 0.231 31 P C 0.831 178.148 177.300 0.028 0.000 1.168 31 P CA 0.775 63.866 63.100 -0.014 0.000 0.779 31 P CB 0.432 32.127 31.700 -0.008 0.000 0.844 32 K N -0.864 119.568 120.400 0.053 0.000 2.148 32 K HA -0.116 4.204 4.320 0.000 0.000 0.204 32 K C 1.762 178.493 176.600 0.218 0.000 1.050 32 K CA 1.043 57.410 56.287 0.133 0.000 0.942 32 K CB -0.445 32.159 32.500 0.174 0.000 0.724 32 K HN 0.457 nan 8.250 nan 0.000 0.446 33 H N 0.386 119.456 119.070 -0.000 0.000 2.547 33 H HA 0.009 4.565 4.556 -0.000 0.000 0.272 33 H C 0.602 175.930 175.328 -0.000 0.000 0.989 33 H CA -0.098 55.950 56.048 -0.000 0.000 1.214 33 H CB 0.256 30.018 29.762 -0.000 0.000 1.389 33 H HN 0.036 nan 8.280 nan 0.000 0.577 34 K N 2.448 122.920 120.400 0.121 0.000 2.412 34 K HA -0.009 4.311 4.320 0.000 0.000 0.281 34 K C -0.438 176.188 176.600 0.044 0.000 1.027 34 K CA 0.085 56.409 56.287 0.063 0.000 0.989 34 K CB 0.418 32.943 32.500 0.041 0.000 0.935 34 K HN 0.342 nan 8.250 nan 0.000 0.475 35 Q N 3.555 123.372 119.800 0.029 0.000 2.391 35 Q HA 0.361 4.701 4.340 0.000 0.000 0.279 35 Q C -1.377 174.630 176.000 0.011 0.000 1.028 35 Q CA -1.189 54.624 55.803 0.016 0.000 0.836 35 Q CB 1.849 30.592 28.738 0.009 0.000 1.414 35 Q HN 0.548 nan 8.270 nan 0.000 0.397 36 R N 1.195 121.700 120.500 0.008 0.000 2.828 36 R HA 0.407 4.747 4.340 0.000 0.000 0.264 36 R C -1.166 175.136 176.300 0.003 0.000 1.022 36 R CA -0.137 55.966 56.100 0.006 0.000 1.021 36 R CB 1.649 31.952 30.300 0.006 0.000 1.163 36 R HN 0.913 nan 8.270 nan 0.000 0.494 37 Q N 0.172 119.974 119.800 0.003 0.000 3.243 37 Q HA -0.147 4.193 4.340 0.000 0.000 0.024 37 Q C -1.151 174.849 176.000 0.000 0.000 1.715 37 Q CA 0.925 56.729 55.803 0.001 0.000 0.237 37 Q CB -0.686 28.053 28.738 0.001 0.000 0.590 37 Q HN 1.088 nan 8.270 nan 0.000 0.322 38 G N 0.000 108.800 108.800 -0.000 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 45.099 45.100 -0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000