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 2ov2_1_J DATA FIRST_RESID 10 DATA SEQUENCE EISAPSNFEH RVHTGFDQHE QKFTGLPRQW QSLIE 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.603 176.600 0.005 0.000 1.382 10 E CA 0.000 56.402 56.400 0.004 0.000 0.976 10 E CB 0.000 29.702 29.700 0.004 0.000 0.812 11 I N 2.018 122.591 120.570 0.005 0.000 2.378 11 I HA 0.547 4.717 4.170 0.001 0.000 0.291 11 I C 0.829 176.950 176.117 0.007 0.000 0.992 11 I CA -0.914 60.390 61.300 0.007 0.000 1.154 11 I CB 1.853 39.858 38.000 0.007 0.000 1.315 11 I HN 0.705 nan 8.210 nan 0.000 0.448 12 S N 5.174 120.879 115.700 0.008 0.000 2.645 12 S HA 0.663 5.133 4.470 0.001 0.000 0.266 12 S C 0.257 174.863 174.600 0.010 0.000 1.258 12 S CA -0.730 57.474 58.200 0.008 0.000 0.990 12 S CB 1.458 64.663 63.200 0.009 0.000 0.967 12 S HN 0.704 nan 8.310 nan 0.000 0.556 13 A N 1.759 124.584 122.820 0.009 0.000 2.425 13 A HA 0.571 4.891 4.320 0.001 0.000 0.242 13 A C -1.793 175.801 177.584 0.017 0.000 1.077 13 A CA -1.274 50.769 52.037 0.010 0.000 0.781 13 A CB -1.033 17.971 19.000 0.006 0.000 1.020 13 A HN 0.821 nan 8.150 nan 0.000 0.494 14 P HA 0.325 nan 4.420 nan 0.000 0.272 14 P C -0.364 176.961 177.300 0.042 0.000 1.223 14 P CA -0.038 63.083 63.100 0.036 0.000 0.784 14 P CB 1.080 32.809 31.700 0.048 0.000 0.923 15 S N -0.473 115.258 115.700 0.052 0.000 2.697 15 S HA 0.430 4.900 4.470 0.001 0.000 0.289 15 S C -0.389 174.257 174.600 0.077 0.000 1.149 15 S CA -0.855 57.380 58.200 0.058 0.000 0.850 15 S CB 0.570 63.792 63.200 0.037 0.000 1.151 15 S HN 0.460 nan 8.310 nan 0.000 0.491 16 N N -0.572 118.176 118.700 0.080 0.000 2.740 16 N HA -0.190 4.550 4.740 0.001 0.000 0.248 16 N C -0.662 174.903 175.510 0.091 0.000 1.062 16 N CA 0.653 53.745 53.050 0.071 0.000 0.704 16 N CB -1.671 36.835 38.487 0.032 0.000 0.968 16 N HN 0.623 nan 8.380 nan 0.000 0.547 17 F N 1.463 121.415 119.950 0.004 0.000 2.608 17 F HA 0.130 4.658 4.527 0.001 0.000 0.380 17 F C 0.331 176.141 175.800 0.017 0.000 1.083 17 F CA 0.091 58.094 58.000 0.005 0.000 1.266 17 F CB 0.533 39.532 39.000 -0.001 0.000 1.076 17 F HN 0.018 nan 8.300 nan 0.000 0.574 18 E N 4.199 123.904 120.200 -0.826 0.000 2.272 18 E HA 0.179 4.530 4.350 0.001 0.000 0.269 18 E C -1.455 174.589 176.600 -0.926 0.000 0.877 18 E CA -0.887 55.100 56.400 -0.689 0.000 0.755 18 E CB 1.532 31.060 29.700 -0.286 0.000 1.192 18 E HN 0.764 nan 8.360 nan 0.000 0.422 19 H N 2.108 120.746 119.070 -0.720 0.000 2.872 19 H HA 0.287 4.844 4.556 0.000 0.000 0.273 19 H C 1.170 176.382 175.328 -0.193 0.000 1.205 19 H CA -0.490 55.337 56.048 -0.367 0.000 1.342 19 H CB 0.190 29.899 29.762 -0.088 0.000 1.469 19 H HN 0.357 nan 8.280 nan 0.000 0.487 20 R N 2.646 123.149 120.500 0.006 0.000 2.080 20 R HA 0.063 4.403 4.340 0.001 0.000 0.222 20 R C -0.082 176.183 176.300 -0.058 0.000 1.107 20 R CA 0.573 56.638 56.100 -0.057 0.000 0.980 20 R CB 0.557 30.812 30.300 -0.076 0.000 0.879 20 R HN 0.239 nan 8.270 nan 0.000 0.439 21 V N 0.655 120.575 119.914 0.010 0.000 2.656 21 V HA 0.213 4.333 4.120 0.001 0.000 0.307 21 V C -1.347 174.803 176.094 0.094 0.000 1.051 21 V CA -0.955 61.328 62.300 -0.028 0.000 0.893 21 V CB 1.760 33.512 31.823 -0.118 0.000 0.999 21 V HN 0.220 nan 8.190 nan 0.000 0.426 22 H N 1.681 120.702 119.070 -0.082 0.000 2.991 22 H HA 0.566 5.123 4.556 0.001 0.000 0.304 22 H C -0.496 174.851 175.328 0.031 0.000 1.040 22 H CA -0.051 55.999 56.048 0.004 0.000 1.410 22 H CB 1.267 30.955 29.762 -0.123 0.000 1.529 22 H HN 0.669 nan 8.280 nan 0.000 0.509 23 T N 3.493 117.889 114.554 -0.263 0.000 2.875 23 T HA 0.596 4.946 4.350 0.001 0.000 0.284 23 T C 0.614 175.187 174.700 -0.211 0.000 0.995 23 T CA 0.020 62.036 62.100 -0.141 0.000 1.060 23 T CB 1.401 70.281 68.868 0.020 0.000 0.967 23 T HN 0.753 nan 8.240 nan 0.000 0.476 24 G N 0.779 109.570 108.800 -0.014 0.000 3.140 24 G HA2 0.754 4.714 3.960 0.001 0.000 0.271 24 G HA3 0.754 4.714 3.960 0.001 0.000 0.271 24 G C -1.967 173.108 174.900 0.291 0.000 1.370 24 G CA -0.629 44.522 45.100 0.085 0.000 1.014 24 G HN 0.560 nan 8.290 nan 0.000 0.541 25 F N 0.126 120.100 119.950 0.040 0.000 2.574 25 F HA 0.504 5.032 4.527 0.000 0.000 0.313 25 F C -1.483 174.293 175.800 -0.041 0.000 1.130 25 F CA -0.989 56.980 58.000 -0.052 0.000 0.936 25 F CB 2.562 41.483 39.000 -0.132 0.000 1.219 25 F HN 0.402 nan 8.300 nan 0.000 0.445 26 D N 4.018 124.020 120.400 -0.664 0.000 2.329 26 D HA 0.235 4.876 4.640 0.001 0.000 0.232 26 D C 0.484 176.431 176.300 -0.590 0.000 1.088 26 D CA -0.124 53.624 54.000 -0.421 0.000 0.835 26 D CB 1.317 41.953 40.800 -0.274 0.000 1.078 26 D HN 0.477 nan 8.370 nan 0.000 0.495 27 Q N 2.264 121.938 119.800 -0.211 0.000 2.245 27 Q HA -0.098 4.243 4.340 0.001 0.000 0.201 27 Q C 1.123 177.043 176.000 -0.134 0.000 0.955 27 Q CA 1.036 56.770 55.803 -0.114 0.000 0.870 27 Q CB -0.163 28.558 28.738 -0.029 0.000 0.945 27 Q HN 0.706 nan 8.270 nan 0.000 0.461 28 H N 0.800 119.801 119.070 -0.116 0.000 2.290 28 H HA -0.119 4.438 4.556 0.001 0.000 0.298 28 H C 2.116 177.382 175.328 -0.103 0.000 1.087 28 H CA 2.423 58.419 56.048 -0.086 0.000 1.291 28 H CB 0.152 29.869 29.762 -0.075 0.000 1.369 28 H HN 0.504 nan 8.280 nan 0.000 0.492 29 E N 0.604 120.788 120.200 -0.027 0.000 2.481 29 E HA 0.107 4.458 4.350 0.001 0.000 0.198 29 E C 0.489 176.997 176.600 -0.154 0.000 1.027 29 E CA 0.127 56.480 56.400 -0.079 0.000 0.900 29 E CB 0.163 29.813 29.700 -0.083 0.000 0.993 29 E HN 0.330 nan 8.360 nan 0.000 0.482 30 Q N -0.492 119.147 119.800 -0.269 0.000 2.468 30 Q HA -0.161 4.179 4.340 0.001 0.000 0.289 30 Q C -0.727 175.015 176.000 -0.430 0.000 1.299 30 Q CA 1.245 56.866 55.803 -0.303 0.000 0.838 30 Q CB -2.056 26.676 28.738 -0.009 0.000 1.195 30 Q HN 0.672 nan 8.270 nan 0.000 0.456 31 K N -0.626 119.328 120.400 -0.743 0.000 2.385 31 K HA 0.591 4.912 4.320 0.001 0.000 0.248 31 K C -0.154 176.093 176.600 -0.589 0.000 0.955 31 K CA -0.750 55.276 56.287 -0.434 0.000 0.816 31 K CB 1.071 33.468 32.500 -0.171 0.000 1.250 31 K HN -0.107 nan 8.250 nan 0.000 0.434 32 F N 1.005 120.964 119.950 0.014 0.000 2.410 32 F HA 0.151 4.678 4.527 0.001 0.000 0.334 32 F C 1.206 177.020 175.800 0.024 0.000 1.134 32 F CA 0.258 58.336 58.000 0.130 0.000 1.227 32 F CB 1.081 40.216 39.000 0.226 0.000 1.194 32 F HN 0.426 nan 8.300 nan 0.000 0.571 33 T N -1.619 113.069 114.554 0.224 0.000 2.893 33 T HA 0.565 4.916 4.350 0.001 0.000 0.291 33 T C 0.283 175.041 174.700 0.096 0.000 1.028 33 T CA -0.508 61.654 62.100 0.105 0.000 0.995 33 T CB 1.524 70.418 68.868 0.043 0.000 1.051 33 T HN 1.197 nan 8.240 nan 0.000 0.470 34 G N 1.618 110.449 108.800 0.051 0.000 2.273 34 G HA2 -0.200 3.760 3.960 0.001 0.000 0.280 34 G HA3 -0.200 3.760 3.960 0.001 0.000 0.280 34 G C -0.061 174.831 174.900 -0.013 0.000 1.047 34 G CA 0.134 45.241 45.100 0.012 0.000 0.869 34 G HN 0.933 nan 8.290 nan 0.000 0.502 35 L N 0.188 121.420 121.223 0.016 0.000 2.439 35 L HA 0.319 4.659 4.340 0.001 0.000 0.269 35 L C -1.315 175.454 176.870 -0.169 0.000 1.179 35 L CA -1.897 52.924 54.840 -0.031 0.000 0.828 35 L CB 0.379 42.493 42.059 0.091 0.000 1.106 35 L HN -0.052 nan 8.230 nan 0.000 0.467 36 P HA -0.046 nan 4.420 nan 0.000 0.263 36 P C 0.533 177.679 177.300 -0.256 0.000 1.175 36 P CA 0.294 63.090 63.100 -0.508 0.000 0.761 36 P CB 0.540 31.545 31.700 -1.158 0.000 0.794 37 R N 2.987 123.392 120.500 -0.157 0.000 2.127 37 R HA -0.203 4.137 4.340 0.001 0.000 0.238 37 R C 2.411 178.707 176.300 -0.007 0.000 1.134 37 R CA 2.731 58.797 56.100 -0.057 0.000 0.975 37 R CB -2.195 28.076 30.300 -0.048 0.000 0.865 37 R HN 0.642 nan 8.270 nan 0.000 0.447 38 Q N -0.531 119.252 119.800 -0.028 0.000 2.077 38 Q HA -0.195 4.145 4.340 0.001 0.000 0.206 38 Q C 2.152 178.304 176.000 0.254 0.000 0.989 38 Q CA 1.839 57.697 55.803 0.091 0.000 0.853 38 Q CB -0.960 27.840 28.738 0.102 0.000 0.907 38 Q HN 0.931 nan 8.270 nan 0.000 0.418 39 W N 0.827 122.111 121.300 -0.027 0.000 2.519 39 W HA 0.073 4.733 4.660 0.001 0.000 0.266 39 W C 2.229 178.735 176.519 -0.021 0.000 1.253 39 W CA 0.313 57.635 57.345 -0.038 0.000 1.274 39 W CB -0.613 28.803 29.460 -0.074 0.000 1.114 39 W HN 0.592 nan 8.180 nan 0.000 0.596 40 Q N 0.294 120.212 119.800 0.197 0.000 2.152 40 Q HA -0.198 4.142 4.340 0.001 0.000 0.206 40 Q C 2.156 178.219 176.000 0.105 0.000 0.985 40 Q CA 2.593 58.473 55.803 0.128 0.000 0.863 40 Q CB -0.515 28.269 28.738 0.078 0.000 0.904 40 Q HN 0.264 nan 8.270 nan 0.000 0.422 41 S N -0.628 115.130 115.700 0.096 0.000 2.528 41 S HA 0.064 4.535 4.470 0.001 0.000 0.219 41 S C 1.660 176.297 174.600 0.062 0.000 0.985 41 S CA 0.184 58.425 58.200 0.070 0.000 0.914 41 S CB 0.049 63.283 63.200 0.056 0.000 0.776 41 S HN 0.229 nan 8.310 nan 0.000 0.526 42 L N 0.151 121.418 121.223 0.073 0.000 2.354 42 L HA 0.558 4.899 4.340 0.001 0.000 0.212 42 L C 0.709 177.586 176.870 0.010 0.000 1.091 42 L CA 0.491 55.343 54.840 0.020 0.000 0.828 42 L CB 0.165 42.205 42.059 -0.032 0.000 0.973 42 L HN 0.348 nan 8.230 nan 0.000 0.461 43 I N -1.044 119.559 120.570 0.055 0.000 2.841 43 I HA 0.471 4.642 4.170 0.001 0.000 0.298 43 I C -0.540 175.677 176.117 0.167 0.000 1.304 43 I CA -0.351 60.998 61.300 0.083 0.000 1.019 43 I CB 1.903 39.906 38.000 0.004 0.000 1.282 43 I HN -0.083 nan 8.210 nan 0.000 0.432 44 E N 0.000 120.332 120.200 0.219 0.000 0.000 44 E HA 0.000 4.351 4.350 0.001 0.000 0.000 44 E CA 0.000 56.544 56.400 0.240 0.000 0.000 44 E CB 0.000 29.783 29.700 0.138 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000