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_P DATA FIRST_RESID 10 DATA SEQUENCE EISAPSNFEH RVHTGFDQHE QKFTGLPRQW QSL 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 0.003 0.000 0.812 11 I N 2.184 122.757 120.570 0.005 0.000 2.378 11 I HA 0.549 4.719 4.170 0.001 0.000 0.291 11 I C 0.937 177.058 176.117 0.006 0.000 0.992 11 I CA -0.843 60.460 61.300 0.006 0.000 1.154 11 I CB 1.982 39.986 38.000 0.007 0.000 1.315 11 I HN 0.699 nan 8.210 nan 0.000 0.448 12 S N 5.402 121.107 115.700 0.007 0.000 2.655 12 S HA 0.682 5.153 4.470 0.001 0.000 0.265 12 S C 0.242 174.848 174.600 0.009 0.000 1.240 12 S CA -0.728 57.477 58.200 0.007 0.000 0.986 12 S CB 1.375 64.580 63.200 0.009 0.000 0.985 12 S HN 0.690 nan 8.310 nan 0.000 0.562 13 A N 1.742 124.567 122.820 0.008 0.000 2.386 13 A HA 0.577 4.898 4.320 0.001 0.000 0.248 13 A C -1.822 175.771 177.584 0.015 0.000 1.082 13 A CA -1.327 50.715 52.037 0.008 0.000 0.789 13 A CB -1.027 17.975 19.000 0.003 0.000 1.025 13 A HN 0.820 nan 8.150 nan 0.000 0.490 14 P HA 0.303 nan 4.420 nan 0.000 0.272 14 P C -0.276 177.050 177.300 0.042 0.000 1.223 14 P CA 0.047 63.168 63.100 0.035 0.000 0.784 14 P CB 0.984 32.711 31.700 0.046 0.000 0.923 15 S N -0.486 115.248 115.700 0.056 0.000 2.705 15 S HA 0.413 4.884 4.470 0.001 0.000 0.280 15 S C -0.227 174.423 174.600 0.082 0.000 1.174 15 S CA -0.842 57.396 58.200 0.063 0.000 0.823 15 S CB 0.734 63.958 63.200 0.040 0.000 1.162 15 S HN 0.459 nan 8.310 nan 0.000 0.487 16 N N -0.097 118.652 118.700 0.082 0.000 2.727 16 N HA -0.170 4.571 4.740 0.001 0.000 0.249 16 N C -0.586 174.978 175.510 0.089 0.000 1.048 16 N CA 0.726 53.818 53.050 0.070 0.000 0.714 16 N CB -1.427 37.079 38.487 0.032 0.000 0.959 16 N HN 0.713 nan 8.380 nan 0.000 0.544 17 F N 1.348 121.301 119.950 0.005 0.000 2.608 17 F HA 0.092 4.620 4.527 0.001 0.000 0.380 17 F C 0.463 176.274 175.800 0.018 0.000 1.083 17 F CA 0.217 58.221 58.000 0.007 0.000 1.266 17 F CB 0.605 39.606 39.000 0.001 0.000 1.076 17 F HN -0.034 nan 8.300 nan 0.000 0.574 18 E N 4.342 124.027 120.200 -0.858 0.000 2.275 18 E HA 0.154 4.504 4.350 0.001 0.000 0.270 18 E C -1.468 174.660 176.600 -0.788 0.000 0.882 18 E CA -0.860 55.141 56.400 -0.666 0.000 0.758 18 E CB 1.599 31.131 29.700 -0.281 0.000 1.195 18 E HN 0.722 nan 8.360 nan 0.000 0.419 19 H N 3.031 121.710 119.070 -0.651 0.000 2.787 19 H HA 0.308 4.865 4.556 0.001 0.000 0.275 19 H C 1.241 176.455 175.328 -0.190 0.000 1.183 19 H CA -0.452 55.385 56.048 -0.353 0.000 1.290 19 H CB 0.243 29.916 29.762 -0.149 0.000 1.438 19 H HN 0.350 nan 8.280 nan 0.000 0.487 20 R N 2.691 123.184 120.500 -0.012 0.000 2.080 20 R HA 0.065 4.406 4.340 0.001 0.000 0.222 20 R C -0.084 176.149 176.300 -0.112 0.000 1.107 20 R CA 0.536 56.584 56.100 -0.087 0.000 0.980 20 R CB 0.563 30.811 30.300 -0.087 0.000 0.879 20 R HN 0.228 nan 8.270 nan 0.000 0.439 21 V N 0.881 120.761 119.914 -0.057 0.000 2.638 21 V HA 0.185 4.306 4.120 0.001 0.000 0.306 21 V C -1.465 174.635 176.094 0.011 0.000 1.052 21 V CA -0.951 61.296 62.300 -0.089 0.000 0.885 21 V CB 1.735 33.464 31.823 -0.157 0.000 0.999 21 V HN 0.231 nan 8.190 nan 0.000 0.424 22 H N 2.058 121.046 119.070 -0.136 0.000 2.970 22 H HA 0.610 5.167 4.556 0.001 0.000 0.315 22 H C -0.485 174.856 175.328 0.021 0.000 0.992 22 H CA -0.005 56.030 56.048 -0.021 0.000 1.363 22 H CB 1.370 31.058 29.762 -0.123 0.000 1.532 22 H HN 0.640 nan 8.280 nan 0.000 0.514 23 T N 3.632 117.994 114.554 -0.320 0.000 2.875 23 T HA 0.610 4.961 4.350 0.001 0.000 0.284 23 T C 0.479 175.048 174.700 -0.219 0.000 0.995 23 T CA -0.006 61.997 62.100 -0.162 0.000 1.060 23 T CB 1.426 70.285 68.868 -0.015 0.000 0.967 23 T HN 0.783 nan 8.240 nan 0.000 0.476 24 G N 0.742 109.544 108.800 0.003 0.000 3.105 24 G HA2 0.746 4.707 3.960 0.001 0.000 0.277 24 G HA3 0.746 4.707 3.960 0.001 0.000 0.277 24 G C -2.037 173.056 174.900 0.321 0.000 1.375 24 G CA -0.616 44.552 45.100 0.114 0.000 0.962 24 G HN 0.557 nan 8.290 nan 0.000 0.541 25 F N 0.433 120.434 119.950 0.085 0.000 2.561 25 F HA 0.490 5.017 4.527 0.001 0.000 0.313 25 F C -1.395 174.398 175.800 -0.012 0.000 1.126 25 F CA -1.027 56.970 58.000 -0.005 0.000 0.918 25 F CB 2.513 41.471 39.000 -0.070 0.000 1.199 25 F HN 0.339 nan 8.300 nan 0.000 0.444 26 D N 4.635 124.664 120.400 -0.619 0.000 2.329 26 D HA 0.182 4.823 4.640 0.001 0.000 0.232 26 D C 0.513 176.516 176.300 -0.496 0.000 1.088 26 D CA -0.057 53.729 54.000 -0.357 0.000 0.835 26 D CB 1.541 42.193 40.800 -0.247 0.000 1.078 26 D HN 0.564 nan 8.370 nan 0.000 0.495 27 Q N 2.469 122.197 119.800 -0.120 0.000 2.172 27 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 27 Q C 1.269 177.205 176.000 -0.105 0.000 0.964 27 Q CA 1.165 56.936 55.803 -0.052 0.000 0.855 27 Q CB -0.187 28.548 28.738 -0.004 0.000 0.918 27 Q HN 0.670 nan 8.270 nan 0.000 0.444 28 H N 0.951 119.964 119.070 -0.095 0.000 2.319 28 H HA -0.105 4.452 4.556 0.001 0.000 0.297 28 H C 1.575 176.844 175.328 -0.099 0.000 1.097 28 H CA 1.625 57.627 56.048 -0.076 0.000 1.285 28 H CB 0.238 29.960 29.762 -0.066 0.000 1.368 28 H HN 0.191 nan 8.280 nan 0.000 0.495 29 E N 0.103 120.287 120.200 -0.027 0.000 2.472 29 E HA -0.004 4.347 4.350 0.001 0.000 0.196 29 E C 0.229 176.730 176.600 -0.164 0.000 1.033 29 E CA 0.101 56.446 56.400 -0.091 0.000 0.886 29 E CB 0.441 30.073 29.700 -0.114 0.000 0.944 29 E HN 0.344 nan 8.360 nan 0.000 0.492 30 Q N 0.296 119.936 119.800 -0.267 0.000 2.453 30 Q HA -0.192 4.149 4.340 0.001 0.000 0.294 30 Q C -0.570 175.128 176.000 -0.502 0.000 1.295 30 Q CA 1.014 56.631 55.803 -0.310 0.000 0.853 30 Q CB -1.899 26.832 28.738 -0.012 0.000 1.193 30 Q HN 0.303 nan 8.270 nan 0.000 0.461 31 K N -0.265 119.635 120.400 -0.834 0.000 2.397 31 K HA 0.500 4.820 4.320 0.001 0.000 0.253 31 K C -0.216 176.002 176.600 -0.635 0.000 0.932 31 K CA -0.662 55.308 56.287 -0.528 0.000 0.795 31 K CB 1.019 33.383 32.500 -0.227 0.000 1.159 31 K HN -0.086 nan 8.250 nan 0.000 0.424 32 F N 1.462 121.382 119.950 -0.050 0.000 2.563 32 F HA 0.024 4.552 4.527 0.001 0.000 0.363 32 F C 1.426 177.232 175.800 0.010 0.000 1.123 32 F CA 0.388 58.446 58.000 0.098 0.000 1.307 32 F CB 0.652 39.779 39.000 0.213 0.000 1.115 32 F HN 0.409 nan 8.300 nan 0.000 0.592 33 T N -1.011 113.667 114.554 0.206 0.000 2.885 33 T HA 0.566 4.917 4.350 0.001 0.000 0.285 33 T C 0.486 175.245 174.700 0.098 0.000 1.019 33 T CA -0.468 61.693 62.100 0.101 0.000 1.010 33 T CB 1.576 70.472 68.868 0.048 0.000 1.022 33 T HN 1.173 nan 8.240 nan 0.000 0.466 34 G N 1.696 110.530 108.800 0.055 0.000 2.323 34 G HA2 -0.205 3.755 3.960 0.001 0.000 0.292 34 G HA3 -0.205 3.755 3.960 0.001 0.000 0.292 34 G C -0.017 174.881 174.900 -0.004 0.000 1.040 34 G CA 0.164 45.276 45.100 0.018 0.000 0.942 34 G HN 0.919 nan 8.290 nan 0.000 0.506 35 L N 0.070 121.312 121.223 0.032 0.000 2.467 35 L HA 0.292 4.633 4.340 0.001 0.000 0.270 35 L C -1.285 175.509 176.870 -0.127 0.000 1.205 35 L CA -1.743 53.102 54.840 0.007 0.000 0.828 35 L CB 0.318 42.452 42.059 0.126 0.000 1.101 35 L HN 0.002 nan 8.230 nan 0.000 0.479 36 P HA 0.059 nan 4.420 nan 0.000 0.267 36 P C 0.447 177.608 177.300 -0.233 0.000 1.205 36 P CA 0.027 62.850 63.100 -0.461 0.000 0.765 36 P CB 0.631 31.684 31.700 -1.079 0.000 0.828 37 R N 2.819 123.233 120.500 -0.143 0.000 2.117 37 R HA -0.231 4.110 4.340 0.001 0.000 0.243 37 R C 2.403 178.707 176.300 0.005 0.000 1.143 37 R CA 2.818 58.890 56.100 -0.047 0.000 0.968 37 R CB -2.254 28.021 30.300 -0.043 0.000 0.863 37 R HN 0.643 nan 8.270 nan 0.000 0.444 38 Q N -0.903 118.889 119.800 -0.012 0.000 2.135 38 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 38 Q C 2.110 178.276 176.000 0.276 0.000 0.981 38 Q CA 1.700 57.567 55.803 0.107 0.000 0.856 38 Q CB -0.794 28.015 28.738 0.118 0.000 0.902 38 Q HN 0.931 nan 8.270 nan 0.000 0.425 39 W N 0.857 122.145 121.300 -0.021 0.000 2.658 39 W HA 0.050 4.710 4.660 0.001 0.000 0.263 39 W C 2.372 178.884 176.519 -0.012 0.000 1.274 39 W CA 0.455 57.783 57.345 -0.028 0.000 1.343 39 W CB -0.227 29.198 29.460 -0.057 0.000 1.106 39 W HN 0.791 nan 8.180 nan 0.000 0.615 40 Q N 0.369 120.298 119.800 0.216 0.000 2.437 40 Q HA -0.106 4.235 4.340 0.001 0.000 0.210 40 Q C 1.534 177.599 176.000 0.108 0.000 0.972 40 Q CA 1.728 57.619 55.803 0.146 0.000 0.903 40 Q CB -0.589 28.209 28.738 0.101 0.000 0.967 40 Q HN 0.182 nan 8.270 nan 0.000 0.486 41 S N -0.446 115.314 115.700 0.099 0.000 2.575 41 S HA 0.244 4.714 4.470 0.001 0.000 0.215 41 S C 0.670 175.306 174.600 0.060 0.000 0.966 41 S CA -0.591 57.651 58.200 0.070 0.000 0.911 41 S CB -0.009 63.225 63.200 0.057 0.000 0.780 41 S HN 0.285 nan 8.310 nan 0.000 0.514 42 L N 0.000 121.263 121.223 0.067 0.000 2.949 42 L HA 0.000 4.341 4.340 0.001 0.000 0.249 42 L CA 0.000 54.850 54.840 0.018 0.000 0.813 42 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 42 L HN 0.000 nan 8.230 nan 0.000 0.502