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 3kni_1_4 DATA FIRST_RESID 36 DATA SEQUENCE VPARIICGCG NVIETYSTKP EIYVEVCSKC H 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.180 176.094 0.144 0.000 1.182 36 V CA 0.000 62.349 62.300 0.081 0.000 1.235 36 V CB 0.000 31.850 31.823 0.046 0.000 1.184 37 P HA 0.315 nan 4.420 nan 0.000 0.267 37 P C -0.314 177.000 177.300 0.023 0.000 1.175 37 P CA 1.145 64.377 63.100 0.219 0.000 0.763 37 P CB 0.462 32.258 31.700 0.160 0.000 0.795 38 A N 3.329 126.067 122.820 -0.136 0.000 2.475 38 A HA 0.714 5.034 4.320 0.000 0.000 0.301 38 A C -0.453 177.026 177.584 -0.175 0.000 1.059 38 A CA -0.850 51.104 52.037 -0.138 0.000 0.710 38 A CB 1.715 20.645 19.000 -0.115 0.000 1.288 38 A HN 0.515 nan 8.150 nan 0.000 0.408 39 R N 0.412 120.839 120.500 -0.122 0.000 2.686 39 R HA 0.704 5.044 4.340 0.000 0.000 0.286 39 R C -1.630 174.612 176.300 -0.097 0.000 0.969 39 R CA -0.675 55.359 56.100 -0.109 0.000 0.898 39 R CB 1.925 32.173 30.300 -0.086 0.000 1.183 39 R HN 0.538 nan 8.270 nan 0.000 0.456 40 I N 2.666 123.188 120.570 -0.081 0.000 2.646 40 I HA 0.368 4.538 4.170 0.000 0.000 0.299 40 I C -0.673 175.422 176.117 -0.036 0.000 1.036 40 I CA -0.704 60.559 61.300 -0.060 0.000 1.074 40 I CB 1.944 39.913 38.000 -0.050 0.000 1.258 40 I HN 0.403 nan 8.210 nan 0.000 0.430 41 I N 4.504 125.065 120.570 -0.015 0.000 2.437 41 I HA 0.324 4.494 4.170 0.000 0.000 0.279 41 I C -0.373 175.770 176.117 0.044 0.000 1.028 41 I CA -0.549 60.765 61.300 0.024 0.000 1.142 41 I CB 0.702 38.741 38.000 0.064 0.000 1.266 41 I HN 0.461 nan 8.210 nan 0.000 0.461 42 C N 3.258 122.574 119.300 0.026 0.000 2.362 42 C HA 0.549 5.009 4.460 0.000 0.000 0.363 42 C C 1.920 176.926 174.990 0.026 0.000 1.220 42 C CA -0.364 58.669 59.018 0.025 0.000 2.379 42 C CB 1.206 28.952 27.740 0.010 0.000 2.351 42 C HN 0.972 nan 8.230 nan 0.000 0.582 43 G N -0.331 108.482 108.800 0.021 0.000 2.813 43 G HA2 -0.042 3.918 3.960 0.000 0.000 0.209 43 G HA3 -0.042 3.918 3.960 0.000 0.000 0.209 43 G C 0.865 175.771 174.900 0.010 0.000 1.150 43 G CA 0.851 45.960 45.100 0.015 0.000 0.785 43 G HN 0.925 nan 8.290 nan 0.000 0.535 44 C N -1.351 117.954 119.300 0.009 0.000 2.926 44 C HA 0.619 5.079 4.460 0.000 0.000 0.272 44 C C 2.117 177.110 174.990 0.005 0.000 1.249 44 C CA -0.254 58.767 59.018 0.005 0.000 1.691 44 C CB -0.460 27.282 27.740 0.004 0.000 1.983 44 C HN 0.735 nan 8.230 nan 0.000 0.615 45 G N 1.711 110.515 108.800 0.008 0.000 2.175 45 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 45 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 45 G C -0.175 174.727 174.900 0.003 0.000 0.982 45 G CA 0.241 45.345 45.100 0.007 0.000 0.641 45 G HN 0.724 nan 8.290 nan 0.000 0.527 46 N N -0.174 118.526 118.700 0.001 0.000 2.529 46 N HA 0.457 5.197 4.740 0.000 0.000 0.278 46 N C -0.262 175.243 175.510 -0.009 0.000 1.146 46 N CA -0.189 52.858 53.050 -0.005 0.000 0.980 46 N CB 0.905 39.389 38.487 -0.006 0.000 1.124 46 N HN 0.056 nan 8.380 nan 0.000 0.458 47 V N 4.664 124.568 119.914 -0.017 0.000 2.376 47 V HA 0.379 4.499 4.120 0.000 0.000 0.287 47 V C -0.242 175.828 176.094 -0.040 0.000 1.015 47 V CA -0.673 61.611 62.300 -0.027 0.000 0.834 47 V CB 0.888 32.695 31.823 -0.026 0.000 1.001 47 V HN 0.544 nan 8.190 nan 0.000 0.428 48 I N 3.628 124.167 120.570 -0.053 0.000 2.336 48 I HA 0.372 4.542 4.170 0.000 0.000 0.292 48 I C 0.412 176.459 176.117 -0.116 0.000 0.991 48 I CA -0.071 61.187 61.300 -0.071 0.000 1.227 48 I CB 1.512 39.474 38.000 -0.062 0.000 1.366 48 I HN 0.694 nan 8.210 nan 0.000 0.466 49 E N 5.998 126.112 120.200 -0.143 0.000 2.079 49 E HA 0.274 4.624 4.350 0.000 0.000 0.252 49 E C -0.116 176.216 176.600 -0.447 0.000 0.992 49 E CA -0.378 55.878 56.400 -0.240 0.000 0.829 49 E CB 0.497 30.091 29.700 -0.177 0.000 1.158 49 E HN 0.786 nan 8.360 nan 0.000 0.435 50 T N 0.756 114.988 114.554 -0.537 0.000 2.765 50 T HA 0.473 4.823 4.350 0.000 0.000 0.251 50 T C -0.545 173.391 174.700 -1.275 0.000 1.027 50 T CA -0.446 61.185 62.100 -0.782 0.000 1.030 50 T CB 0.413 69.133 68.868 -0.247 0.000 1.935 50 T HN 0.261 nan 8.240 nan 0.000 0.563 51 Y N -0.485 119.809 120.300 -0.010 0.000 2.571 51 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 51 Y C 0.511 176.404 175.900 -0.012 0.000 1.076 51 Y CA -0.444 57.650 58.100 -0.011 0.000 1.029 51 Y CB 2.327 40.781 38.460 -0.009 0.000 1.308 51 Y HN 1.176 nan 8.280 nan 0.000 0.461 52 S N -0.947 114.819 115.700 0.110 0.000 4.063 52 S HA 0.359 4.829 4.470 0.000 0.000 0.275 52 S C -0.794 173.828 174.600 0.036 0.000 1.029 52 S CA -0.289 57.946 58.200 0.058 0.000 1.325 52 S CB 0.699 63.911 63.200 0.020 0.000 1.800 52 S HN 0.971 nan 8.310 nan 0.000 0.406 53 T N 0.627 115.189 114.554 0.013 0.000 3.155 53 T HA 0.675 5.025 4.350 0.000 0.000 0.384 53 T C -0.822 173.871 174.700 -0.010 0.000 1.351 53 T CA 0.119 62.221 62.100 0.005 0.000 1.198 53 T CB -0.355 68.516 68.868 0.005 0.000 1.106 53 T HN 1.600 nan 8.240 nan 0.000 0.564 54 K N 0.666 121.057 120.400 -0.014 0.000 4.846 54 K HA -0.067 4.253 4.320 0.000 0.000 0.925 54 K C -2.883 173.685 176.600 -0.053 0.000 1.867 54 K CA -0.478 55.791 56.287 -0.031 0.000 1.424 54 K CB -2.005 30.474 32.500 -0.034 0.000 2.897 54 K HN 0.350 nan 8.250 nan 0.000 0.179 55 P HA -0.095 nan 4.420 nan 0.000 0.242 55 P C -0.496 176.733 177.300 -0.118 0.000 1.198 55 P CA 0.611 63.665 63.100 -0.077 0.000 0.756 55 P CB 0.195 31.860 31.700 -0.058 0.000 0.911 56 E N 0.949 121.068 120.200 -0.135 0.000 1.856 56 E HA 0.141 4.491 4.350 0.000 0.000 0.263 56 E C -0.344 176.074 176.600 -0.303 0.000 1.137 56 E CA -0.095 56.169 56.400 -0.226 0.000 1.007 56 E CB -0.048 29.549 29.700 -0.173 0.000 1.117 56 E HN 0.106 nan 8.360 nan 0.000 0.438 57 I N 3.002 123.363 120.570 -0.348 0.000 2.509 57 I HA 0.325 4.495 4.170 0.000 0.000 0.293 57 I C -0.524 175.383 176.117 -0.350 0.000 1.020 57 I CA -0.945 60.180 61.300 -0.291 0.000 1.088 57 I CB 1.297 39.215 38.000 -0.137 0.000 1.267 57 I HN 0.263 nan 8.210 nan 0.000 0.430 58 Y N 4.518 124.811 120.300 -0.011 0.000 2.361 58 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 58 Y C -0.226 175.668 175.900 -0.010 0.000 0.965 58 Y CA -1.026 57.068 58.100 -0.010 0.000 1.091 58 Y CB 2.459 40.915 38.460 -0.007 0.000 1.182 58 Y HN 0.153 nan 8.280 nan 0.000 0.450 59 V N 2.639 122.640 119.914 0.146 0.000 2.709 59 V HA 0.301 4.421 4.120 0.000 0.000 0.308 59 V C -0.598 175.529 176.094 0.055 0.000 1.062 59 V CA -1.012 61.333 62.300 0.076 0.000 0.901 59 V CB 1.969 33.816 31.823 0.040 0.000 1.003 59 V HN 0.661 nan 8.190 nan 0.000 0.425 60 E N 2.606 122.828 120.200 0.038 0.000 2.364 60 E HA 0.582 4.932 4.350 0.000 0.000 0.270 60 E C -0.992 175.617 176.600 0.015 0.000 1.398 60 E CA 0.128 56.541 56.400 0.021 0.000 1.721 60 E CB 0.449 30.158 29.700 0.015 0.000 1.525 60 E HN 0.499 nan 8.360 nan 0.000 0.446 61 V N 0.031 119.954 119.914 0.015 0.000 2.838 61 V HA -0.176 3.944 4.120 0.000 0.000 0.415 61 V C 0.528 176.626 176.094 0.008 0.000 0.682 61 V CA -0.436 61.870 62.300 0.010 0.000 1.944 61 V CB -1.525 30.302 31.823 0.007 0.000 2.451 61 V HN 0.618 nan 8.190 nan 0.000 0.482 62 C N 3.239 122.542 119.300 0.006 0.000 2.672 62 C HA 0.739 5.199 4.460 0.000 0.000 0.317 62 C C 1.990 176.981 174.990 0.002 0.000 2.142 62 C CA 0.384 59.403 59.018 0.003 0.000 1.910 62 C CB 1.096 28.836 27.740 -0.000 0.000 1.919 62 C HN 1.927 nan 8.230 nan 0.000 0.515 63 S N -0.102 115.598 115.700 -0.000 0.000 3.544 63 S HA 0.221 4.691 4.470 0.000 0.000 0.227 63 S C 0.016 174.616 174.600 0.000 0.000 1.387 63 S CA -0.032 58.168 58.200 0.000 0.000 1.182 63 S CB -1.202 61.998 63.200 -0.000 0.000 1.243 63 S HN 0.730 nan 8.310 nan 0.000 0.467 64 K N 0.488 120.889 120.400 0.001 0.000 3.084 64 K HA 0.475 4.795 4.320 0.000 0.000 0.172 64 K C -0.871 175.730 176.600 0.001 0.000 1.078 64 K CA -0.258 56.030 56.287 0.001 0.000 0.875 64 K CB 0.529 33.029 32.500 0.001 0.000 1.064 64 K HN 0.530 nan 8.250 nan 0.000 0.597 65 C N -1.925 117.375 119.300 0.001 0.000 4.667 65 C HA 0.155 4.615 4.460 0.000 0.000 0.377 65 C C 0.184 175.175 174.990 0.001 0.000 0.932 65 C CA 0.523 59.542 59.018 0.001 0.000 2.213 65 C CB 0.503 28.244 27.740 0.002 0.000 2.395 65 C HN 0.789 nan 8.230 nan 0.000 0.364 66 H N 0.000 119.071 119.070 0.002 0.000 2.539 66 H HA 0.000 4.556 4.556 0.000 0.000 0.296 66 H CA 0.000 nan 56.048 nan 0.000 1.023 66 H CB 0.000 nan 29.762 nan 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496