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 1vor_1_6 DATA FIRST_RESID 2 DATA SEQUENCE KVRSSVKKMC DNCKVVRRHG RVLVICSNVK HKQRQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.594 176.600 -0.011 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 3 V N 1.062 120.970 119.914 -0.010 0.000 3.511 3 V HA -0.221 3.899 4.120 -0.000 0.000 0.502 3 V C -0.073 176.015 176.094 -0.010 0.000 0.682 3 V CA 0.969 63.263 62.300 -0.010 0.000 2.051 3 V CB -0.491 31.324 31.823 -0.013 0.000 2.482 3 V HN 1.031 nan 8.190 nan 0.000 0.508 4 R N 2.240 122.735 120.500 -0.008 0.000 2.681 4 R HA 0.648 4.988 4.340 -0.000 0.000 0.277 4 R C -0.285 176.012 176.300 -0.005 0.000 1.563 4 R CA 0.434 56.530 56.100 -0.007 0.000 1.673 4 R CB 1.090 31.386 30.300 -0.006 0.000 1.258 4 R HN 0.919 nan 8.270 nan 0.000 0.650 5 S N -1.000 114.696 115.700 -0.005 0.000 2.755 5 S HA 0.139 4.609 4.470 -0.000 0.000 0.286 5 S C -1.242 173.355 174.600 -0.005 0.000 1.207 5 S CA -0.728 57.469 58.200 -0.004 0.000 0.892 5 S CB 1.414 64.612 63.200 -0.004 0.000 1.240 5 S HN 0.209 nan 8.310 nan 0.000 0.525 6 S N 1.892 117.589 115.700 -0.005 0.000 2.465 6 S HA 0.200 4.670 4.470 -0.000 0.000 0.307 6 S C 0.480 175.075 174.600 -0.008 0.000 1.187 6 S CA 0.011 58.207 58.200 -0.006 0.000 1.141 6 S CB -0.928 62.270 63.200 -0.004 0.000 1.108 6 S HN 0.948 nan 8.310 nan 0.000 0.525 7 V N 1.218 121.125 119.914 -0.011 0.000 3.253 7 V HA 0.521 4.641 4.120 -0.000 0.000 0.320 7 V C 0.014 176.097 176.094 -0.018 0.000 1.442 7 V CA -0.734 61.556 62.300 -0.016 0.000 1.097 7 V CB -1.407 30.404 31.823 -0.020 0.000 1.008 7 V HN 0.758 nan 8.190 nan 0.000 0.463 8 K N 0.698 121.090 120.400 -0.014 0.000 1.209 8 K HA -0.220 4.100 4.320 -0.000 0.000 0.657 8 K C 0.850 177.439 176.600 -0.018 0.000 2.545 8 K CA 1.297 57.576 56.287 -0.014 0.000 1.858 8 K CB -0.519 31.973 32.500 -0.013 0.000 2.729 8 K HN 0.401 nan 8.250 nan 0.000 0.249 9 K N 0.453 120.844 120.400 -0.014 0.000 2.001 9 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 9 K C 0.484 177.070 176.600 -0.022 0.000 1.050 9 K CA 1.711 57.989 56.287 -0.014 0.000 0.934 9 K CB -0.208 32.287 32.500 -0.008 0.000 0.718 9 K HN 0.622 nan 8.250 nan 0.000 0.443 10 M N -0.111 119.475 119.600 -0.022 0.000 4.043 10 M HA -0.193 4.287 4.480 -0.000 0.000 0.157 10 M C -1.421 174.867 176.300 -0.020 0.000 1.531 10 M CA 0.088 55.371 55.300 -0.029 0.000 1.096 10 M CB -1.594 30.973 32.600 -0.056 0.000 1.346 10 M HN 0.499 nan 8.290 nan 0.000 0.195 11 C N 4.992 124.288 119.300 -0.007 0.000 1.632 11 C HA -0.121 4.339 4.460 -0.000 0.000 0.231 11 C C 1.578 176.572 174.990 0.006 0.000 0.744 11 C CA 0.362 59.383 59.018 0.005 0.000 3.239 11 C CB -1.709 26.041 27.740 0.017 0.000 1.832 11 C HN 1.032 nan 8.230 nan 0.000 0.254 12 D N 1.869 122.273 120.400 0.006 0.000 2.280 12 D HA -0.175 4.465 4.640 -0.000 0.000 0.206 12 D C 1.882 178.187 176.300 0.009 0.000 0.988 12 D CA 1.699 55.702 54.000 0.006 0.000 0.886 12 D CB -0.052 40.752 40.800 0.005 0.000 0.914 12 D HN 0.843 nan 8.370 nan 0.000 0.473 13 N N 0.325 119.033 118.700 0.013 0.000 2.364 13 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 13 N C -0.138 175.383 175.510 0.017 0.000 1.022 13 N CA 0.376 53.436 53.050 0.016 0.000 0.883 13 N CB -0.146 38.354 38.487 0.022 0.000 0.965 13 N HN 0.107 nan 8.380 nan 0.000 0.438 14 C N 3.487 122.795 119.300 0.015 0.000 2.345 14 C HA 0.296 4.756 4.460 -0.000 0.000 0.349 14 C C 0.646 175.641 174.990 0.008 0.000 1.130 14 C CA -1.096 57.929 59.018 0.012 0.000 1.574 14 C CB -1.320 26.422 27.740 0.004 0.000 2.108 14 C HN 0.179 nan 8.230 nan 0.000 0.516 15 K N 1.556 121.962 120.400 0.010 0.000 2.380 15 K HA 0.101 4.421 4.320 -0.000 0.000 0.267 15 K C 1.298 177.903 176.600 0.008 0.000 0.990 15 K CA -0.114 56.179 56.287 0.009 0.000 0.946 15 K CB 0.742 33.248 32.500 0.010 0.000 0.937 15 K HN 0.601 nan 8.250 nan 0.000 0.491 16 V N -0.531 119.387 119.914 0.007 0.000 2.719 16 V HA -0.057 4.063 4.120 -0.000 0.000 0.252 16 V C 0.504 176.604 176.094 0.010 0.000 1.065 16 V CA -0.104 62.200 62.300 0.006 0.000 1.086 16 V CB -0.538 31.288 31.823 0.005 0.000 0.700 16 V HN 0.581 nan 8.190 nan 0.000 0.467 17 V N 0.159 120.080 119.914 0.012 0.000 3.550 17 V HA -0.200 3.920 4.120 -0.000 0.000 0.505 17 V C 0.238 176.344 176.094 0.020 0.000 0.682 17 V CA 1.208 63.518 62.300 0.017 0.000 2.053 17 V CB -0.916 30.918 31.823 0.019 0.000 2.480 17 V HN 0.996 nan 8.190 nan 0.000 0.509 18 R N 5.431 125.943 120.500 0.021 0.000 2.239 18 R HA 0.637 4.977 4.340 -0.000 0.000 0.332 18 R C 0.605 176.925 176.300 0.034 0.000 0.988 18 R CA -0.627 55.486 56.100 0.022 0.000 0.859 18 R CB 0.954 31.261 30.300 0.012 0.000 1.148 18 R HN 0.808 nan 8.270 nan 0.000 0.482 19 R N 1.510 122.043 120.500 0.056 0.000 2.420 19 R HA 0.181 4.521 4.340 -0.000 0.000 0.126 19 R C 0.757 177.129 176.300 0.119 0.000 1.871 19 R CA -0.292 55.873 56.100 0.107 0.000 1.558 19 R CB 0.029 30.417 30.300 0.147 0.000 1.338 19 R HN 0.542 nan 8.270 nan 0.000 0.471 20 H N -1.402 117.668 119.070 0.000 0.000 2.695 20 H HA 0.372 4.928 4.556 0.000 0.000 0.267 20 H C -0.199 175.128 175.328 -0.000 0.000 0.973 20 H CA 0.930 56.978 56.048 -0.000 0.000 1.223 20 H CB 1.645 31.407 29.762 0.000 0.000 1.442 20 H HN 0.577 nan 8.280 nan 0.000 0.478 21 G N 0.605 109.483 108.800 0.130 0.000 2.927 21 G HA2 0.105 4.065 3.960 -0.000 0.000 0.233 21 G HA3 0.105 4.065 3.960 -0.000 0.000 0.233 21 G C -0.745 174.186 174.900 0.052 0.000 3.757 21 G CA -0.869 44.272 45.100 0.067 0.000 0.546 21 G HN -0.039 nan 8.290 nan 0.000 0.384 22 R N 0.086 120.611 120.500 0.041 0.000 3.151 22 R HA 0.863 5.203 4.340 -0.000 0.000 0.231 22 R C 0.424 176.733 176.300 0.015 0.000 1.511 22 R CA -0.375 55.739 56.100 0.024 0.000 1.047 22 R CB 0.826 31.140 30.300 0.024 0.000 1.565 22 R HN 0.729 nan 8.270 nan 0.000 0.513 23 V N -0.853 119.066 119.914 0.008 0.000 3.110 23 V HA 0.224 4.344 4.120 -0.000 0.000 0.233 23 V C -0.063 176.031 176.094 0.001 0.000 1.550 23 V CA -0.034 62.268 62.300 0.004 0.000 1.186 23 V CB 0.252 32.075 31.823 -0.001 0.000 1.052 23 V HN 0.437 nan 8.190 nan 0.000 0.452 24 L N 0.567 121.789 121.223 -0.001 0.000 0.664 24 L HA -0.128 4.212 4.340 -0.000 0.000 0.356 24 L C -0.394 176.471 176.870 -0.009 0.000 1.055 24 L CA 1.645 56.483 54.840 -0.002 0.000 1.223 24 L CB -1.116 40.946 42.059 0.005 0.000 0.112 24 L HN 0.784 nan 8.230 nan 0.000 0.104 25 V N 1.499 121.408 119.914 -0.008 0.000 2.850 25 V HA 0.436 4.556 4.120 -0.000 0.000 0.276 25 V C -0.714 175.381 176.094 0.001 0.000 1.467 25 V CA -0.410 61.880 62.300 -0.017 0.000 0.926 25 V CB 1.589 33.383 31.823 -0.048 0.000 1.131 25 V HN 0.538 nan 8.190 nan 0.000 0.453 26 I N 8.407 128.989 120.570 0.020 0.000 2.905 26 I HA 0.356 4.526 4.170 -0.000 0.000 0.297 26 I C 1.165 177.331 176.117 0.082 0.000 1.358 26 I CA -0.075 61.257 61.300 0.052 0.000 0.975 26 I CB 0.435 38.458 38.000 0.038 0.000 1.857 26 I HN 1.147 nan 8.210 nan 0.000 0.612 27 C N 1.205 120.588 119.300 0.139 0.000 0.168 27 C HA -0.315 4.145 4.460 -0.000 0.000 0.017 27 C C 1.738 176.786 174.990 0.096 0.000 0.171 27 C CA 1.163 60.295 59.018 0.191 0.000 0.499 27 C CB -1.504 26.395 27.740 0.265 0.000 3.212 27 C HN 0.741 nan 8.230 nan 0.000 1.118 28 S N -0.236 115.513 115.700 0.081 0.000 2.684 28 S HA 0.264 4.734 4.470 -0.000 0.000 0.268 28 S C 0.495 175.110 174.600 0.026 0.000 1.075 28 S CA 0.861 59.088 58.200 0.045 0.000 1.184 28 S CB -0.498 62.727 63.200 0.042 0.000 1.129 28 S HN 1.039 nan 8.310 nan 0.000 0.630 29 N N -1.047 117.665 118.700 0.020 0.000 2.480 29 N HA 0.205 4.945 4.740 -0.000 0.000 0.273 29 N C -1.668 173.835 175.510 -0.012 0.000 1.573 29 N CA 0.099 53.150 53.050 0.001 0.000 1.577 29 N CB 0.592 39.075 38.487 -0.007 0.000 0.834 29 N HN -0.001 nan 8.380 nan 0.000 1.208 30 V N 1.923 121.813 119.914 -0.039 0.000 2.409 30 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 30 V C -0.026 175.988 176.094 -0.133 0.000 1.017 30 V CA -0.137 62.127 62.300 -0.061 0.000 0.841 30 V CB 1.400 33.196 31.823 -0.045 0.000 1.003 30 V HN 0.748 nan 8.190 nan 0.000 0.426 31 K N 3.109 123.387 120.400 -0.203 0.000 2.813 31 K HA 0.152 4.472 4.320 -0.000 0.000 0.172 31 K C -0.584 175.745 176.600 -0.453 0.000 2.133 31 K CA 0.438 56.467 56.287 -0.431 0.000 1.411 31 K CB 0.351 32.405 32.500 -0.744 0.000 2.404 31 K HN 0.858 nan 8.250 nan 0.000 0.565 32 H N -0.592 118.477 119.070 -0.001 0.000 2.856 32 H HA 0.653 5.209 4.556 -0.000 0.000 0.355 32 H C -1.404 173.923 175.328 -0.001 0.000 1.079 32 H CA -1.000 55.047 56.048 -0.001 0.000 1.240 32 H CB 1.726 31.487 29.762 -0.001 0.000 1.701 32 H HN -0.013 nan 8.280 nan 0.000 0.527 33 K N 2.272 122.746 120.400 0.124 0.000 2.682 33 K HA 0.256 4.576 4.320 -0.000 0.000 0.189 33 K C -0.777 175.852 176.600 0.048 0.000 1.062 33 K CA -0.215 56.113 56.287 0.069 0.000 0.997 33 K CB 0.450 32.975 32.500 0.040 0.000 1.405 33 K HN 0.676 nan 8.250 nan 0.000 0.588 34 Q N 1.327 121.151 119.800 0.041 0.000 2.256 34 Q HA 0.468 4.808 4.340 -0.000 0.000 0.232 34 Q C -0.747 175.256 176.000 0.005 0.000 0.965 34 Q CA -0.542 55.270 55.803 0.016 0.000 0.908 34 Q CB 1.484 30.220 28.738 -0.004 0.000 1.209 34 Q HN 0.376 nan 8.270 nan 0.000 0.489 35 R N 0.552 121.051 120.500 -0.002 0.000 2.833 35 R HA 0.052 4.392 4.340 -0.000 0.000 0.259 35 R C -1.586 174.705 176.300 -0.014 0.000 1.047 35 R CA -0.415 55.681 56.100 -0.007 0.000 0.916 35 R CB 1.073 31.370 30.300 -0.006 0.000 1.259 35 R HN 0.740 nan 8.270 nan 0.000 0.482 36 Q N 0.000 119.789 119.800 -0.018 0.000 0.000 36 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 36 Q CA 0.000 55.789 55.803 -0.023 0.000 0.000 36 Q CB 0.000 28.728 28.738 -0.016 0.000 0.000 36 Q HN 0.000 nan 8.270 nan 0.000 0.000