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 3kno_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 0.000 176.580 176.600 -0.033 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 V N 4.293 124.184 119.914 -0.039 0.000 3.301 3 V HA 0.261 4.381 4.120 -0.000 0.000 0.477 3 V C 0.083 176.147 176.094 -0.050 0.000 1.564 3 V CA -0.611 61.652 62.300 -0.060 0.000 1.946 3 V CB 0.507 32.297 31.823 -0.055 0.000 1.281 3 V HN 0.231 nan 8.190 nan 0.000 0.655 4 R N 0.703 121.177 120.500 -0.043 0.000 2.524 4 R HA 0.863 5.203 4.340 -0.000 0.000 0.236 4 R C 1.109 177.388 176.300 -0.036 0.000 1.240 4 R CA 0.088 56.167 56.100 -0.034 0.000 1.111 4 R CB 1.143 31.428 30.300 -0.026 0.000 1.436 4 R HN 0.075 nan 8.270 nan 0.000 0.573 5 A N 0.080 122.883 122.820 -0.027 0.000 1.956 5 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 5 A C 1.155 178.727 177.584 -0.020 0.000 1.188 5 A CA 0.738 52.761 52.037 -0.023 0.000 0.675 5 A CB -0.028 18.962 19.000 -0.018 0.000 0.845 5 A HN 0.588 nan 8.150 nan 0.000 0.455 6 S N 1.084 116.773 115.700 -0.019 0.000 2.665 6 S HA 0.471 4.941 4.470 -0.000 0.000 0.230 6 S C -0.494 174.094 174.600 -0.020 0.000 1.326 6 S CA -0.481 57.709 58.200 -0.017 0.000 1.055 6 S CB -0.400 62.792 63.200 -0.015 0.000 1.178 6 S HN 0.170 nan 8.310 nan 0.000 0.489 7 V N 5.456 125.358 119.914 -0.020 0.000 2.572 7 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 7 V C 0.505 176.587 176.094 -0.019 0.000 1.039 7 V CA 0.214 62.501 62.300 -0.021 0.000 1.055 7 V CB 0.818 32.632 31.823 -0.016 0.000 0.969 7 V HN 0.676 nan 8.190 nan 0.000 0.482 8 K N 3.527 123.909 120.400 -0.030 0.000 2.197 8 K HA 0.657 4.977 4.320 -0.000 0.000 0.247 8 K C -0.766 175.805 176.600 -0.048 0.000 1.077 8 K CA -1.196 55.071 56.287 -0.034 0.000 0.882 8 K CB 1.828 34.303 32.500 -0.041 0.000 1.396 8 K HN 0.469 nan 8.250 nan 0.000 0.482 9 R N 1.264 121.733 120.500 -0.051 0.000 2.215 9 R HA 0.313 4.653 4.340 -0.000 0.000 0.336 9 R C 0.752 176.987 176.300 -0.109 0.000 0.996 9 R CA -0.144 55.919 56.100 -0.062 0.000 0.847 9 R CB 0.361 30.642 30.300 -0.031 0.000 1.127 9 R HN 0.518 nan 8.270 nan 0.000 0.465 10 I N 1.288 121.728 120.570 -0.216 0.000 2.617 10 I HA -0.139 4.031 4.170 -0.000 0.000 0.256 10 I C 1.143 177.137 176.117 -0.206 0.000 1.167 10 I CA 0.697 61.792 61.300 -0.342 0.000 1.469 10 I CB -0.109 37.345 38.000 -0.909 0.000 1.098 10 I HN 0.683 nan 8.210 nan 0.000 0.436 11 C N -1.588 117.647 119.300 -0.108 0.000 3.251 11 C HA 0.259 4.719 4.460 -0.000 0.000 0.376 11 C C 1.528 176.531 174.990 0.021 0.000 1.791 11 C CA -0.286 58.736 59.018 0.007 0.000 1.163 11 C CB 0.715 28.525 27.740 0.117 0.000 2.128 11 C HN 0.456 nan 8.230 nan 0.000 0.429 12 D N 1.187 121.610 120.400 0.037 0.000 2.078 12 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 12 D C 0.522 176.845 176.300 0.038 0.000 0.990 12 D CA 1.277 55.295 54.000 0.030 0.000 0.827 12 D CB -0.538 40.279 40.800 0.028 0.000 0.975 12 D HN 0.726 nan 8.370 nan 0.000 0.451 13 K N 0.316 120.750 120.400 0.057 0.000 2.686 13 K HA 0.187 4.507 4.320 -0.000 0.000 0.244 13 K C -0.702 175.946 176.600 0.080 0.000 1.262 13 K CA -0.264 56.060 56.287 0.061 0.000 1.199 13 K CB -0.361 32.176 32.500 0.061 0.000 1.428 13 K HN 0.171 nan 8.250 nan 0.000 0.247 14 C N 1.749 121.081 119.300 0.053 0.000 2.386 14 C HA 0.198 4.658 4.460 -0.000 0.000 0.318 14 C C 0.063 175.073 174.990 0.034 0.000 1.128 14 C CA -1.173 57.873 59.018 0.047 0.000 1.438 14 C CB 0.014 27.764 27.740 0.015 0.000 1.987 14 C HN 0.460 nan 8.230 nan 0.000 0.426 15 K N 2.711 123.135 120.400 0.040 0.000 2.219 15 K HA 0.359 4.679 4.320 -0.000 0.000 0.280 15 K C -0.244 176.378 176.600 0.037 0.000 1.104 15 K CA -0.155 56.151 56.287 0.032 0.000 0.925 15 K CB 0.120 32.637 32.500 0.029 0.000 1.261 15 K HN 0.536 nan 8.250 nan 0.000 0.445 16 V N 6.210 126.143 119.914 0.031 0.000 2.341 16 V HA 0.214 4.334 4.120 -0.000 0.000 0.248 16 V C 0.253 176.371 176.094 0.039 0.000 1.107 16 V CA -0.338 61.985 62.300 0.038 0.000 1.069 16 V CB -0.636 31.203 31.823 0.027 0.000 1.177 16 V HN 0.507 nan 8.190 nan 0.000 0.492 17 I N 4.386 124.986 120.570 0.050 0.000 2.545 17 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 17 I C 0.229 176.376 176.117 0.051 0.000 1.040 17 I CA -0.787 60.532 61.300 0.033 0.000 1.068 17 I CB 2.295 40.296 38.000 0.003 0.000 1.251 17 I HN 0.592 nan 8.210 nan 0.000 0.424 18 R N 7.159 127.686 120.500 0.044 0.000 2.220 18 R HA 0.449 4.789 4.340 -0.000 0.000 0.340 18 R C -0.398 175.908 176.300 0.010 0.000 1.076 18 R CA -0.359 55.782 56.100 0.068 0.000 0.920 18 R CB 0.474 30.811 30.300 0.061 0.000 1.062 18 R HN 0.771 nan 8.270 nan 0.000 0.469 19 R N 1.848 122.314 120.500 -0.057 0.000 2.912 19 R HA 0.293 4.633 4.340 -0.000 0.000 0.262 19 R C -0.357 175.932 176.300 -0.019 0.000 1.057 19 R CA -0.866 55.149 56.100 -0.143 0.000 0.981 19 R CB 0.626 30.725 30.300 -0.334 0.000 1.201 19 R HN 0.657 nan 8.270 nan 0.000 0.484 20 H N -0.746 118.259 119.070 -0.108 0.000 3.100 20 H HA -0.222 4.334 4.556 0.000 0.000 0.271 20 H C 1.047 176.410 175.328 0.058 0.000 1.116 20 H CA 2.341 58.384 56.048 -0.008 0.000 1.177 20 H CB -1.086 28.700 29.762 0.040 0.000 1.294 20 H HN 1.188 nan 8.280 nan 0.000 0.334 21 G N -1.415 107.446 108.800 0.102 0.000 2.234 21 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.235 21 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.235 21 G C 0.604 175.584 174.900 0.133 0.000 0.997 21 G CA 0.210 45.359 45.100 0.082 0.000 0.623 21 G HN 0.647 nan 8.290 nan 0.000 0.514 22 R N -0.514 120.136 120.500 0.250 0.000 2.607 22 R HA 0.610 4.950 4.340 -0.000 0.000 0.261 22 R C 0.257 176.746 176.300 0.315 0.000 1.051 22 R CA -0.432 55.833 56.100 0.275 0.000 1.110 22 R CB 1.445 31.940 30.300 0.324 0.000 1.158 22 R HN 0.071 nan 8.270 nan 0.000 0.543 23 V N 3.180 123.216 119.914 0.203 0.000 2.112 23 V HA 0.130 4.250 4.120 -0.000 0.000 0.271 23 V C -0.543 175.671 176.094 0.200 0.000 1.465 23 V CA -0.255 62.148 62.300 0.171 0.000 1.419 23 V CB -1.374 30.495 31.823 0.075 0.000 1.409 23 V HN 0.493 nan 8.190 nan 0.000 0.495 24 Y N 1.244 121.554 120.300 0.016 0.000 2.220 24 Y HA 0.468 5.018 4.550 -0.000 0.000 0.347 24 Y C 0.627 176.532 175.900 0.010 0.000 1.311 24 Y CA -0.759 57.348 58.100 0.011 0.000 1.593 24 Y CB 0.587 39.053 38.460 0.010 0.000 1.419 24 Y HN 0.131 nan 8.280 nan 0.000 0.614 25 V N 2.476 122.504 119.914 0.190 0.000 2.614 25 V HA 0.222 4.342 4.120 -0.000 0.000 0.281 25 V C -0.839 175.315 176.094 0.100 0.000 1.031 25 V CA -0.673 61.690 62.300 0.105 0.000 0.899 25 V CB 0.845 32.701 31.823 0.055 0.000 1.037 25 V HN 0.442 nan 8.190 nan 0.000 0.456 26 I N 3.812 124.436 120.570 0.089 0.000 2.577 26 I HA 0.631 4.801 4.170 -0.000 0.000 0.300 26 I C 0.474 176.638 176.117 0.079 0.000 0.990 26 I CA 0.454 61.802 61.300 0.080 0.000 1.283 26 I CB 1.500 39.533 38.000 0.056 0.000 1.411 26 I HN 0.730 nan 8.210 nan 0.000 0.515 27 C N 2.674 122.028 119.300 0.090 0.000 3.680 27 C HA 0.411 4.871 4.460 -0.000 0.000 0.341 27 C C 1.495 176.517 174.990 0.052 0.000 3.788 27 C CA -0.232 58.848 59.018 0.104 0.000 1.552 27 C CB 1.339 29.206 27.740 0.213 0.000 4.276 27 C HN 0.942 nan 8.230 nan 0.000 0.531 28 E N 0.370 120.587 120.200 0.028 0.000 2.290 28 E HA 0.117 4.467 4.350 -0.000 0.000 0.199 28 E C -0.191 176.388 176.600 -0.035 0.000 0.912 28 E CA 0.017 56.415 56.400 -0.003 0.000 0.924 28 E CB 0.014 29.711 29.700 -0.005 0.000 0.901 28 E HN 0.709 nan 8.360 nan 0.000 0.487 29 N N 1.213 119.858 118.700 -0.091 0.000 2.443 29 N HA 0.105 4.845 4.740 -0.000 0.000 0.295 29 N C -1.878 173.566 175.510 -0.111 0.000 1.076 29 N CA -1.437 51.533 53.050 -0.132 0.000 0.919 29 N CB 1.701 40.051 38.487 -0.229 0.000 1.176 29 N HN -0.175 nan 8.380 nan 0.000 0.487 30 P HA -0.190 nan 4.420 nan 0.000 0.215 30 P C 0.649 177.948 177.300 -0.001 0.000 1.157 30 P CA 1.592 64.681 63.100 -0.019 0.000 0.874 30 P CB 0.217 31.908 31.700 -0.015 0.000 0.790 31 K N -1.180 119.197 120.400 -0.039 0.000 2.448 31 K HA -0.185 4.135 4.320 -0.000 0.000 0.200 31 K C 1.886 178.591 176.600 0.176 0.000 1.045 31 K CA 1.272 57.572 56.287 0.021 0.000 0.933 31 K CB -0.545 31.941 32.500 -0.023 0.000 0.755 31 K HN 0.557 nan 8.250 nan 0.000 0.481 32 H N -0.907 118.167 119.070 0.007 0.000 2.729 32 H HA 0.086 4.642 4.556 -0.000 0.000 0.263 32 H C 0.543 175.878 175.328 0.013 0.000 0.961 32 H CA -0.352 55.701 56.048 0.008 0.000 1.217 32 H CB 0.529 30.297 29.762 0.010 0.000 1.447 32 H HN -0.069 nan 8.280 nan 0.000 0.496 33 K N 3.533 124.016 120.400 0.138 0.000 2.597 33 K HA -0.069 4.251 4.320 -0.000 0.000 0.228 33 K C 0.055 176.695 176.600 0.067 0.000 1.138 33 K CA -0.137 56.205 56.287 0.093 0.000 1.185 33 K CB -0.217 32.324 32.500 0.068 0.000 1.195 33 K HN 0.438 nan 8.250 nan 0.000 0.237 34 Q N 0.821 120.655 119.800 0.056 0.000 2.318 34 Q HA 0.275 4.615 4.340 -0.000 0.000 0.222 34 Q C -0.455 175.535 176.000 -0.016 0.000 1.003 34 Q CA -0.852 54.959 55.803 0.012 0.000 0.936 34 Q CB 1.165 29.904 28.738 0.001 0.000 1.204 34 Q HN 0.164 nan 8.270 nan 0.000 0.524 35 R N 0.430 120.877 120.500 -0.089 0.000 2.584 35 R HA 0.154 4.494 4.340 -0.000 0.000 0.276 35 R C -1.579 174.613 176.300 -0.181 0.000 1.046 35 R CA -0.502 55.468 56.100 -0.218 0.000 0.906 35 R CB 2.371 32.398 30.300 -0.455 0.000 1.215 35 R HN 0.883 nan 8.270 nan 0.000 0.449 36 Q N 1.961 121.663 119.800 -0.164 0.000 2.259 36 Q HA 0.586 4.926 4.340 -0.000 0.000 0.249 36 Q C -0.773 175.152 176.000 -0.126 0.000 0.914 36 Q CA -0.102 55.639 55.803 -0.103 0.000 0.904 36 Q CB 1.567 30.275 28.738 -0.050 0.000 1.213 36 Q HN 0.856 nan 8.270 nan 0.000 0.428 37 G N 0.000 108.750 108.800 -0.084 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925