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 3kzi_1_X DATA FIRST_RESID 11 DATA SEQUENCE TITPSLKGFF IGLLSGAVVL GLTFAVLIAI SQIDK 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.708 174.700 0.013 0.000 1.109 11 T CA 0.000 62.104 62.100 0.007 0.000 1.349 11 T CB 0.000 68.879 68.868 0.018 0.000 0.612 12 I N 4.364 124.945 120.570 0.019 0.000 4.936 12 I HA -0.157 4.013 4.170 0.000 0.000 0.126 12 I C 0.555 176.676 176.117 0.007 0.000 1.225 12 I CA 1.669 62.987 61.300 0.031 0.000 2.654 12 I CB -1.536 36.520 38.000 0.094 0.000 2.044 12 I HN 0.891 nan 8.210 nan 0.000 0.324 13 T N 4.299 118.837 114.554 -0.027 0.000 2.849 13 T HA 0.464 4.814 4.350 0.000 0.000 0.284 13 T C -1.172 173.511 174.700 -0.028 0.000 1.004 13 T CA -0.981 61.103 62.100 -0.026 0.000 1.021 13 T CB 1.280 70.124 68.868 -0.040 0.000 1.013 13 T HN 0.235 nan 8.240 nan 0.000 0.527 14 P HA -0.199 nan 4.420 nan 0.000 0.216 14 P C 1.891 179.181 177.300 -0.017 0.000 1.154 14 P CA 1.833 64.929 63.100 -0.007 0.000 0.865 14 P CB -0.164 31.534 31.700 -0.004 0.000 0.789 15 S N -1.172 114.509 115.700 -0.033 0.000 2.453 15 S HA -0.068 4.402 4.470 0.000 0.000 0.231 15 S C 1.852 176.409 174.600 -0.071 0.000 1.005 15 S CA 0.467 58.645 58.200 -0.037 0.000 0.949 15 S CB -1.331 61.843 63.200 -0.043 0.000 0.774 15 S HN 0.030 nan 8.310 nan 0.000 0.510 16 L N 1.889 123.036 121.223 -0.127 0.000 2.109 16 L HA 0.104 4.444 4.340 0.000 0.000 0.207 16 L C 2.347 179.010 176.870 -0.345 0.000 1.086 16 L CA 2.023 56.699 54.840 -0.274 0.000 0.760 16 L CB -0.865 41.043 42.059 -0.251 0.000 0.910 16 L HN 0.448 nan 8.230 nan 0.000 0.437 17 K N -0.334 119.999 120.400 -0.113 0.000 2.057 17 K HA -0.101 4.219 4.320 0.000 0.000 0.206 17 K C 1.942 178.576 176.600 0.056 0.000 1.050 17 K CA 1.358 57.667 56.287 0.036 0.000 0.935 17 K CB -0.319 32.224 32.500 0.072 0.000 0.715 17 K HN 0.348 nan 8.250 nan 0.000 0.439 18 G N 0.595 109.409 108.800 0.024 0.000 2.422 18 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 18 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 18 G C 1.307 176.240 174.900 0.056 0.000 1.146 18 G CA 0.599 45.724 45.100 0.041 0.000 0.769 18 G HN 0.403 nan 8.290 nan 0.000 0.547 19 F N 0.960 120.827 119.950 -0.137 0.000 2.126 19 F HA -0.012 4.515 4.527 0.000 0.000 0.299 19 F C 2.206 178.000 175.800 -0.009 0.000 1.096 19 F CA 1.101 59.018 58.000 -0.137 0.000 1.255 19 F CB -0.187 38.642 39.000 -0.285 0.000 0.997 19 F HN 0.104 nan 8.300 nan 0.000 0.479 20 F N 0.604 120.587 119.950 0.056 0.000 2.146 20 F HA -0.145 4.382 4.527 0.000 0.000 0.298 20 F C 2.419 178.159 175.800 -0.101 0.000 1.096 20 F CA 0.988 58.959 58.000 -0.048 0.000 1.275 20 F CB -1.371 37.656 39.000 0.046 0.000 1.008 20 F HN -0.036 nan 8.300 nan 0.000 0.480 21 I N -0.286 120.369 120.570 0.142 0.000 2.248 21 I HA -0.271 3.899 4.170 0.000 0.000 0.248 21 I C 2.604 178.713 176.117 -0.013 0.000 1.107 21 I CA 1.694 63.027 61.300 0.055 0.000 1.373 21 I CB -1.098 36.929 38.000 0.046 0.000 1.055 21 I HN 0.203 nan 8.210 nan 0.000 0.418 22 G N 0.383 109.143 108.800 -0.067 0.000 2.453 22 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 22 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 22 G C 1.559 176.356 174.900 -0.173 0.000 1.147 22 G CA -0.006 45.028 45.100 -0.111 0.000 0.802 22 G HN 0.221 nan 8.290 nan 0.000 0.535 23 L N 0.160 121.221 121.223 -0.269 0.000 2.217 23 L HA 0.253 4.593 4.340 0.000 0.000 0.211 23 L C 2.301 179.097 176.870 -0.123 0.000 1.107 23 L CA 1.105 55.781 54.840 -0.273 0.000 0.783 23 L CB -0.225 41.602 42.059 -0.386 0.000 0.919 23 L HN 0.191 nan 8.230 nan 0.000 0.442 24 L N -1.044 120.135 121.223 -0.074 0.000 2.145 24 L HA 0.002 4.342 4.340 0.000 0.000 0.201 24 L C 2.598 179.442 176.870 -0.043 0.000 1.075 24 L CA 1.789 56.599 54.840 -0.049 0.000 0.773 24 L CB -0.793 41.250 42.059 -0.026 0.000 0.936 24 L HN 0.425 nan 8.230 nan 0.000 0.451 25 S N -1.019 114.657 115.700 -0.039 0.000 2.469 25 S HA -0.037 4.433 4.470 0.000 0.000 0.238 25 S C 1.907 176.486 174.600 -0.035 0.000 0.998 25 S CA 0.744 58.926 58.200 -0.030 0.000 0.957 25 S CB -1.126 62.060 63.200 -0.024 0.000 0.764 25 S HN 0.500 nan 8.310 nan 0.000 0.514 26 G N 1.354 110.122 108.800 -0.053 0.000 2.417 26 G HA2 0.260 4.220 3.960 0.000 0.000 0.212 26 G HA3 0.260 4.220 3.960 0.000 0.000 0.212 26 G C 1.710 176.582 174.900 -0.047 0.000 1.187 26 G CA 0.453 45.522 45.100 -0.052 0.000 0.804 26 G HN 0.708 nan 8.290 nan 0.000 0.534 27 A N 0.435 123.221 122.820 -0.056 0.000 1.917 27 A HA -0.045 4.275 4.320 0.000 0.000 0.219 27 A C 2.607 180.168 177.584 -0.038 0.000 1.182 27 A CA 2.129 54.133 52.037 -0.055 0.000 0.633 27 A CB -0.878 18.087 19.000 -0.057 0.000 0.819 27 A HN 0.293 nan 8.150 nan 0.000 0.448 28 V N -0.327 119.570 119.914 -0.028 0.000 2.252 28 V HA -0.310 3.810 4.120 0.000 0.000 0.249 28 V C 2.579 178.673 176.094 0.000 0.000 1.056 28 V CA 2.268 64.561 62.300 -0.013 0.000 1.022 28 V CB -1.027 30.790 31.823 -0.011 0.000 0.641 28 V HN 0.403 nan 8.190 nan 0.000 0.445 29 V N -0.315 119.599 119.914 -0.001 0.000 2.332 29 V HA -0.291 3.829 4.120 0.000 0.000 0.248 29 V C 2.308 178.422 176.094 0.034 0.000 1.055 29 V CA 2.182 64.491 62.300 0.015 0.000 1.038 29 V CB -0.633 31.195 31.823 0.009 0.000 0.651 29 V HN 0.457 nan 8.190 nan 0.000 0.450 30 L N 0.127 121.355 121.223 0.009 0.000 2.046 30 L HA -0.086 4.254 4.340 0.000 0.000 0.208 30 L C 2.592 179.491 176.870 0.050 0.000 1.077 30 L CA 1.681 56.522 54.840 0.002 0.000 0.747 30 L CB -1.228 40.768 42.059 -0.104 0.000 0.896 30 L HN 0.471 nan 8.230 nan 0.000 0.432 31 G N 0.592 109.404 108.800 0.021 0.000 2.666 31 G HA2 -0.235 3.726 3.960 0.000 0.000 0.215 31 G HA3 -0.235 3.726 3.960 0.000 0.000 0.215 31 G C 1.464 176.417 174.900 0.088 0.000 1.294 31 G CA 0.771 45.898 45.100 0.045 0.000 0.811 31 G HN 0.237 nan 8.290 nan 0.000 0.594 32 L N 0.467 121.724 121.223 0.058 0.000 2.103 32 L HA -0.190 4.151 4.340 0.000 0.000 0.215 32 L C 3.060 179.974 176.870 0.074 0.000 1.080 32 L CA 1.884 56.755 54.840 0.053 0.000 0.764 32 L CB -1.454 40.625 42.059 0.034 0.000 0.890 32 L HN 0.239 nan 8.230 nan 0.000 0.435 33 T N -0.201 114.419 114.554 0.111 0.000 2.701 33 T HA -0.133 4.218 4.350 0.000 0.000 0.263 33 T C 1.631 176.421 174.700 0.150 0.000 1.040 33 T CA 1.394 63.572 62.100 0.131 0.000 1.147 33 T CB -0.295 68.686 68.868 0.188 0.000 0.865 33 T HN 0.094 nan 8.240 nan 0.000 0.426 34 F N 1.435 121.382 119.950 -0.005 0.000 2.407 34 F HA 0.201 4.728 4.527 0.000 0.000 0.299 34 F C 2.337 178.134 175.800 -0.004 0.000 1.097 34 F CA 0.008 58.006 58.000 -0.004 0.000 1.422 34 F CB -0.875 38.122 39.000 -0.004 0.000 1.067 34 F HN 0.119 nan 8.300 nan 0.000 0.539 35 A N 0.130 123.037 122.820 0.145 0.000 1.824 35 A HA -0.146 4.174 4.320 0.000 0.000 0.215 35 A C 2.417 180.016 177.584 0.024 0.000 1.209 35 A CA 2.086 54.166 52.037 0.072 0.000 0.614 35 A CB -1.299 17.734 19.000 0.056 0.000 0.852 35 A HN 0.079 nan 8.150 nan 0.000 0.447 36 V N 0.419 120.341 119.914 0.015 0.000 2.250 36 V HA -0.366 3.754 4.120 0.000 0.000 0.253 36 V C 2.619 178.689 176.094 -0.040 0.000 1.065 36 V CA 2.384 64.678 62.300 -0.009 0.000 1.039 36 V CB -1.052 30.767 31.823 -0.007 0.000 0.647 36 V HN 0.556 nan 8.190 nan 0.000 0.446 37 L N -0.772 120.403 121.223 -0.079 0.000 1.955 37 L HA -0.200 4.140 4.340 0.000 0.000 0.213 37 L C 2.493 179.290 176.870 -0.121 0.000 1.072 37 L CA 1.625 56.380 54.840 -0.143 0.000 0.755 37 L CB -0.681 41.199 42.059 -0.299 0.000 0.888 37 L HN 0.263 nan 8.230 nan 0.000 0.432 38 I N 0.197 120.700 120.570 -0.111 0.000 2.315 38 I HA -0.317 3.853 4.170 0.000 0.000 0.251 38 I C 2.734 178.830 176.117 -0.035 0.000 1.125 38 I CA 1.695 62.959 61.300 -0.060 0.000 1.392 38 I CB -1.539 36.459 38.000 -0.003 0.000 1.065 38 I HN 0.270 nan 8.210 nan 0.000 0.424 39 A N 1.296 124.099 122.820 -0.027 0.000 1.832 39 A HA -0.105 4.215 4.320 0.000 0.000 0.214 39 A C 2.365 179.935 177.584 -0.024 0.000 1.204 39 A CA 1.080 53.106 52.037 -0.018 0.000 0.606 39 A CB -0.879 18.115 19.000 -0.010 0.000 0.849 39 A HN 0.300 nan 8.150 nan 0.000 0.445 40 I N 1.239 121.791 120.570 -0.030 0.000 2.423 40 I HA -0.279 3.891 4.170 0.000 0.000 0.254 40 I C 2.839 178.936 176.117 -0.034 0.000 1.151 40 I CA 1.554 62.836 61.300 -0.030 0.000 1.421 40 I CB -0.234 37.746 38.000 -0.033 0.000 1.079 40 I HN 0.572 nan 8.210 nan 0.000 0.431 41 S N -0.004 115.669 115.700 -0.044 0.000 2.368 41 S HA -0.263 4.207 4.470 0.000 0.000 0.225 41 S C 1.504 176.086 174.600 -0.030 0.000 1.030 41 S CA 0.766 58.940 58.200 -0.044 0.000 0.999 41 S CB -0.406 62.759 63.200 -0.058 0.000 0.844 41 S HN 0.483 nan 8.310 nan 0.000 0.459 42 Q N 0.407 120.192 119.800 -0.025 0.000 3.150 42 Q HA 0.549 4.889 4.340 0.000 0.000 0.297 42 Q C -0.152 175.839 176.000 -0.014 0.000 1.382 42 Q CA -0.028 55.765 55.803 -0.017 0.000 1.059 42 Q CB -0.141 28.589 28.738 -0.012 0.000 1.559 42 Q HN 0.654 nan 8.270 nan 0.000 0.548 43 I N 0.453 121.014 120.570 -0.015 0.000 4.604 43 I HA 0.077 4.247 4.170 0.000 0.000 0.384 43 I C -1.244 174.866 176.117 -0.012 0.000 1.155 43 I CA -0.074 61.219 61.300 -0.012 0.000 1.313 43 I CB 0.946 38.938 38.000 -0.013 0.000 2.167 43 I HN 0.323 nan 8.210 nan 0.000 0.704 44 D N 2.083 122.475 120.400 -0.013 0.000 2.712 44 D HA 0.288 4.928 4.640 0.000 0.000 0.231 44 D C -1.194 175.098 176.300 -0.014 0.000 1.105 44 D CA -0.527 53.466 54.000 -0.012 0.000 0.762 44 D CB 1.541 42.334 40.800 -0.012 0.000 2.410 44 D HN -0.019 nan 8.370 nan 0.000 0.467 45 K N 0.000 120.393 120.400 -0.011 0.000 0.000 45 K HA 0.000 4.320 4.320 0.000 0.000 0.000 45 K CA 0.000 56.280 56.287 -0.011 0.000 0.000 45 K CB 0.000 32.492 32.500 -0.013 0.000 0.000 45 K HN 0.000 nan 8.250 nan 0.000 0.000