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 2kmq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVcACPKIL KPVcGSDGRT YANSCIARcN GVSIKSEGSc PTGI 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 1 K HA 0.000 4.322 4.320 0.004 0.000 0.191 1 K C 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 K N 1.272 121.674 120.400 0.004 0.000 2.098 2 K HA 0.692 5.015 4.320 0.005 0.000 0.257 2 K C -1.372 175.232 176.600 0.007 0.000 0.999 2 K CA -0.848 55.442 56.287 0.005 0.000 0.924 2 K CB 1.200 33.702 32.500 0.003 0.000 1.028 2 K HN 0.392 8.645 8.250 0.004 0.000 0.466 3 V N -0.031 119.888 119.914 0.008 0.000 3.048 3 V HA 0.131 4.258 4.120 0.011 0.000 0.303 3 V C -1.112 174.989 176.094 0.011 0.000 1.214 3 V CA -0.618 61.689 62.300 0.011 0.000 0.984 3 V CB 2.183 34.014 31.823 0.014 0.000 1.054 3 V HN -0.034 8.160 8.190 0.007 0.000 0.430 4 c N 5.598 124.207 118.600 0.014 0.000 2.644 4 c HA 0.162 4.738 4.570 0.010 0.000 0.417 4 c C 0.597 174.698 174.090 0.018 0.000 1.304 4 c CA 0.048 56.386 56.329 0.014 0.000 2.035 4 c CB -0.361 42.157 42.510 0.013 0.000 2.673 4 c HN 0.444 8.684 8.230 0.016 0.000 0.602 5 A N 4.400 127.229 122.820 0.015 0.000 2.391 5 A HA 0.101 4.431 4.320 0.017 0.000 0.316 5 A C -0.363 177.232 177.584 0.019 0.000 1.381 5 A CA -0.645 51.401 52.037 0.016 0.000 0.998 5 A CB -0.166 18.841 19.000 0.011 0.000 1.147 5 A HN 0.121 8.278 8.150 0.012 0.000 0.545 6 C N 7.013 126.329 119.300 0.026 0.000 2.523 6 C HA -0.038 4.444 4.460 0.036 0.000 0.406 6 C C -0.430 174.574 174.990 0.023 0.000 1.449 6 C CA -2.477 56.559 59.018 0.031 0.000 1.588 6 C CB -1.119 26.644 27.740 0.039 0.000 2.514 6 C HN 0.463 8.709 8.230 0.028 0.000 0.606 7 P HA 0.158 4.586 4.420 0.013 0.000 0.274 7 P C -1.074 176.235 177.300 0.016 0.000 1.256 7 P CA -0.587 62.523 63.100 0.016 0.000 0.795 7 P CB 1.073 32.782 31.700 0.015 0.000 1.038 8 K N -1.921 118.486 120.400 0.012 0.000 2.487 8 K HA 0.000 4.326 4.320 0.010 0.000 0.192 8 K C 0.746 177.352 176.600 0.010 0.000 1.027 8 K CA -0.222 56.071 56.287 0.010 0.000 1.054 8 K CB -0.262 32.243 32.500 0.008 0.000 0.824 8 K HN -0.003 8.254 8.250 0.011 0.000 0.510 9 I N 0.963 121.541 120.570 0.013 0.000 3.112 9 I HA -0.156 4.020 4.170 0.010 0.000 0.284 9 I C -0.893 175.232 176.117 0.014 0.000 1.227 9 I CA -0.015 61.293 61.300 0.013 0.000 1.369 9 I CB 0.638 38.647 38.000 0.015 0.000 1.376 9 I HN -0.340 7.786 8.210 0.014 0.092 0.608 10 L N 3.499 124.729 121.223 0.012 0.000 2.293 10 L HA 0.353 4.700 4.340 0.012 0.000 0.264 10 L C -1.158 175.720 176.870 0.014 0.000 1.029 10 L CA -1.238 53.608 54.840 0.011 0.000 0.897 10 L CB 1.374 43.438 42.059 0.008 0.000 1.497 10 L HN -0.513 7.724 8.230 0.011 0.000 0.495 11 K N -1.513 118.894 120.400 0.012 0.000 4.387 11 K HA -0.178 4.149 4.320 0.011 0.000 0.290 11 K C -1.880 174.732 176.600 0.021 0.000 0.936 11 K CA -0.081 56.214 56.287 0.014 0.000 0.890 11 K CB -1.889 30.618 32.500 0.012 0.000 1.617 11 K HN 0.242 8.497 8.250 0.009 0.000 0.437 12 P HA -0.006 4.666 4.420 0.048 -0.223 0.272 12 P C -1.473 175.852 177.300 0.042 0.000 1.254 12 P CA -0.370 62.751 63.100 0.036 0.000 0.795 12 P CB 0.986 32.699 31.700 0.022 0.000 1.022 13 V N -10.335 109.622 119.914 0.071 0.000 3.158 13 V HA 0.513 4.858 4.120 0.055 -0.191 0.311 13 V C -1.963 174.203 176.094 0.119 0.000 1.181 13 V CA -3.348 59.000 62.300 0.081 0.000 1.054 13 V CB 3.333 35.203 31.823 0.078 0.000 1.085 13 V HN 0.535 8.783 8.190 0.097 0.000 0.446 14 c N 1.041 119.709 118.600 0.112 0.000 2.281 14 c HA 0.726 5.552 4.570 0.147 -0.168 0.323 14 c C 0.877 175.074 174.090 0.178 0.000 1.270 14 c CA -2.143 54.267 56.329 0.135 0.000 1.559 14 c CB 0.176 42.727 42.510 0.069 0.000 2.239 14 c HN 0.489 8.658 8.230 0.082 0.110 0.488 15 G N 5.583 114.583 108.800 0.333 0.000 2.634 15 G HA2 0.140 4.251 3.960 0.067 0.000 0.255 15 G HA3 0.140 4.267 3.960 0.279 0.000 0.255 15 G C 0.024 175.005 174.900 0.135 0.000 1.205 15 G CA -0.117 45.109 45.100 0.209 0.000 0.884 15 G HN 0.845 9.437 8.290 0.502 0.000 0.549 16 S N -0.731 115.007 115.700 0.064 0.000 2.561 16 S HA -0.064 4.432 4.470 0.043 0.000 0.225 16 S C 0.350 174.982 174.600 0.053 0.000 0.977 16 S CA 1.563 59.789 58.200 0.043 0.000 0.926 16 S CB -0.293 62.915 63.200 0.013 0.000 0.769 16 S HN 0.355 8.677 8.310 0.020 0.000 0.533 17 D N -0.451 120.002 120.400 0.088 0.000 2.347 17 D HA 0.001 4.676 4.640 0.058 0.000 0.213 17 D C 0.207 176.554 176.300 0.078 0.000 0.985 17 D CA -0.095 53.957 54.000 0.087 0.000 0.879 17 D CB 0.363 41.236 40.800 0.122 0.000 0.919 17 D HN -0.195 8.174 8.370 0.125 0.076 0.526 18 G N -0.730 108.122 108.800 0.087 0.000 2.165 18 G HA2 -0.415 3.575 3.960 0.051 0.000 0.226 18 G HA3 -0.415 3.565 3.960 0.034 0.000 0.226 18 G C -1.694 173.222 174.900 0.026 0.000 1.035 18 G CA 0.154 45.285 45.100 0.051 0.000 0.744 18 G HN -0.297 7.883 8.290 0.112 0.177 0.501 19 R N -1.920 118.601 120.500 0.034 0.000 2.854 19 R HA 0.417 4.687 4.340 -0.118 0.000 0.271 19 R C -1.631 174.513 176.300 -0.260 0.000 0.994 19 R CA -2.611 53.412 56.100 -0.129 0.000 0.945 19 R CB 2.919 33.110 30.300 -0.182 0.000 1.194 19 R HN -0.623 7.730 8.270 0.138 0.000 0.476 20 T N 4.993 119.324 114.554 -0.371 0.000 2.897 20 T HA 0.642 5.101 4.350 -0.127 -0.185 0.294 20 T C -0.268 174.033 174.700 -0.665 0.000 1.004 20 T CA 1.284 63.192 62.100 -0.319 0.000 1.106 20 T CB 0.388 69.149 68.868 -0.178 0.000 0.949 20 T HN 0.155 8.211 8.240 -0.307 0.000 0.520 21 Y N 3.614 123.914 120.300 -0.000 0.000 2.492 21 Y HA 0.212 4.762 4.550 -0.000 0.000 0.346 21 Y C -0.405 175.495 175.900 -0.000 0.000 0.997 21 Y CA -1.160 56.940 58.100 -0.000 0.000 1.025 21 Y CB 2.744 41.204 38.460 -0.000 0.000 1.263 21 Y HN 0.716 9.046 8.280 0.083 0.000 0.454 22 A N 2.109 125.010 122.820 0.135 0.000 2.019 22 A HA -0.290 4.062 4.320 0.054 0.000 0.219 22 A C -0.793 176.838 177.584 0.078 0.000 1.164 22 A CA 2.468 54.552 52.037 0.079 0.000 0.644 22 A CB 0.224 19.258 19.000 0.056 0.000 0.805 22 A HN 0.729 8.961 8.150 0.137 0.000 0.449 23 N N -7.497 111.262 118.700 0.099 0.000 3.020 23 N HA 0.037 4.810 4.740 0.055 0.000 0.248 23 N C -0.927 174.606 175.510 0.038 0.000 1.480 23 N CA -0.801 52.284 53.050 0.059 0.000 0.874 23 N CB 2.989 41.495 38.487 0.033 0.000 1.433 23 N HN -0.702 7.732 8.380 0.149 0.036 0.530 24 S N -0.517 115.181 115.700 -0.002 0.000 2.400 24 S HA -0.236 4.183 4.470 -0.085 0.000 0.232 24 S C 1.833 176.383 174.600 -0.084 0.000 1.025 24 S CA 2.960 61.127 58.200 -0.054 0.000 0.993 24 S CB -0.074 63.103 63.200 -0.038 0.000 0.808 24 S HN 0.493 8.806 8.310 0.005 0.000 0.478 25 C N -0.307 118.967 119.300 -0.045 0.000 2.403 25 C HA -0.230 4.202 4.460 -0.046 0.000 0.279 25 C C 2.132 177.087 174.990 -0.057 0.000 1.269 25 C CA 2.790 61.783 59.018 -0.041 0.000 1.774 25 C CB -1.811 25.921 27.740 -0.014 0.000 1.993 25 C HN 0.184 8.384 8.230 -0.021 0.017 0.496 26 I N -0.668 119.869 120.570 -0.054 0.000 2.339 26 I HA -0.254 3.918 4.170 0.004 0.000 0.245 26 I C 1.748 177.739 176.117 -0.209 0.000 1.096 26 I CA 0.909 62.195 61.300 -0.024 0.000 1.408 26 I CB -1.473 36.616 38.000 0.147 0.000 1.092 26 I HN -0.741 7.416 8.210 -0.032 0.034 0.423 27 A N -0.399 122.052 122.820 -0.616 0.000 1.917 27 A HA -0.422 2.994 4.320 -1.507 0.000 0.219 27 A C 2.222 179.564 177.584 -0.403 0.000 1.182 27 A CA 3.246 54.683 52.037 -1.000 0.000 0.633 27 A CB -0.813 17.561 19.000 -1.042 0.000 0.819 27 A HN -0.588 7.264 8.150 -0.496 0.000 0.448 28 R N -2.339 118.012 120.500 -0.248 0.000 2.091 28 R HA -0.253 4.162 4.340 -0.127 -0.151 0.238 28 R C 2.984 179.228 176.300 -0.093 0.000 1.136 28 R CA 3.302 59.321 56.100 -0.136 0.000 0.959 28 R CB -0.213 30.029 30.300 -0.096 0.000 0.856 28 R HN -0.390 7.711 8.270 -0.256 0.015 0.437 29 c N -3.884 114.668 118.600 -0.079 0.000 2.449 29 c HA -0.118 4.434 4.570 -0.031 0.000 0.283 29 c C 0.379 174.454 174.090 -0.025 0.000 1.453 29 c CA 0.973 57.279 56.329 -0.039 0.000 1.779 29 c CB -1.956 40.542 42.510 -0.019 0.000 1.779 29 c HN -0.573 7.601 8.230 -0.093 0.000 0.546 30 N N -0.965 117.709 118.700 -0.044 0.000 2.236 30 N HA 0.020 4.769 4.740 0.015 0.000 0.196 30 N C 0.391 175.888 175.510 -0.020 0.000 1.114 30 N CA 0.306 53.352 53.050 -0.007 0.000 0.859 30 N CB 1.323 39.839 38.487 0.049 0.000 0.982 30 N HN -0.404 7.721 8.380 -0.100 0.195 0.493 31 G N -0.813 107.959 108.800 -0.045 0.000 2.162 31 G HA2 -0.423 3.513 3.960 -0.040 0.000 0.260 31 G HA3 -0.423 3.525 3.960 -0.021 0.000 0.260 31 G C -0.395 174.476 174.900 -0.049 0.000 0.976 31 G CA 0.637 45.714 45.100 -0.039 0.000 0.655 31 G HN -0.361 7.714 8.290 -0.060 0.180 0.533 32 V N 0.872 120.734 119.914 -0.087 0.000 3.036 32 V HA 0.278 4.368 4.120 -0.050 0.000 0.308 32 V C -0.754 175.261 176.094 -0.131 0.000 1.070 32 V CA -1.094 61.145 62.300 -0.101 0.000 1.056 32 V CB 1.847 33.591 31.823 -0.133 0.000 1.084 32 V HN -0.181 7.877 8.190 -0.120 0.060 0.471 33 S N -0.501 115.140 115.700 -0.097 0.000 2.607 33 S HA 0.166 4.572 4.470 -0.107 0.000 0.303 33 S C -0.996 173.556 174.600 -0.081 0.000 1.086 33 S CA -1.531 56.617 58.200 -0.088 0.000 0.995 33 S CB 2.002 65.173 63.200 -0.049 0.000 1.084 33 S HN -0.110 8.161 8.310 -0.065 0.000 0.507 34 I N 1.397 121.925 120.570 -0.070 0.000 2.692 34 I HA -0.279 3.875 4.170 -0.027 0.000 0.284 34 I C -0.220 175.892 176.117 -0.007 0.000 1.159 34 I CA 0.919 62.199 61.300 -0.034 0.000 1.423 34 I CB 0.323 38.305 38.000 -0.029 0.000 1.380 34 I HN 0.408 8.574 8.210 -0.072 0.000 0.580 35 K N 8.107 128.515 120.400 0.014 0.000 2.524 35 K HA 0.258 4.584 4.320 0.009 0.000 0.210 35 K C -0.908 175.704 176.600 0.020 0.000 1.340 35 K CA -0.283 56.015 56.287 0.018 0.000 0.880 35 K CB 2.412 34.928 32.500 0.027 0.000 1.616 35 K HN 0.117 8.386 8.250 0.031 0.000 0.457 36 S N -1.449 114.269 115.700 0.030 0.000 2.704 36 S HA 0.373 4.855 4.470 0.020 0.000 0.296 36 S C -2.187 172.433 174.600 0.033 0.000 1.138 36 S CA -1.191 57.025 58.200 0.027 0.000 0.875 36 S CB 1.179 64.394 63.200 0.024 0.000 1.151 36 S HN -0.358 7.978 8.310 0.043 0.000 0.500 37 E N 0.754 120.970 120.200 0.026 0.000 2.239 37 E HA 0.233 4.602 4.350 0.032 0.000 0.261 37 E C 0.058 176.672 176.600 0.023 0.000 1.016 37 E CA -0.961 55.455 56.400 0.026 0.000 0.882 37 E CB 1.075 30.785 29.700 0.018 0.000 1.190 37 E HN 0.115 8.487 8.360 0.021 0.000 0.415 38 G N 0.430 109.243 108.800 0.022 0.000 2.846 38 G HA2 -0.268 3.747 3.960 0.015 0.000 0.660 38 G HA3 -0.268 3.700 3.960 0.012 0.000 0.660 38 G C -0.346 174.563 174.900 0.016 0.000 1.464 38 G CA -0.523 44.587 45.100 0.016 0.000 0.891 38 G HN -0.391 7.913 8.290 0.024 0.000 0.552 39 S N 0.325 116.029 115.700 0.006 0.000 2.525 39 S HA -0.237 4.227 4.470 -0.009 0.000 0.285 39 S C 0.610 175.205 174.600 -0.009 0.000 1.283 39 S CA 0.700 58.896 58.200 -0.007 0.000 1.072 39 S CB 0.324 63.516 63.200 -0.014 0.000 0.867 39 S HN 0.012 8.325 8.310 0.004 0.000 0.492 40 c N 8.266 126.857 118.600 -0.016 0.000 2.601 40 c HA 0.303 4.872 4.570 -0.002 0.000 0.409 40 c C -1.339 172.738 174.090 -0.021 0.000 1.293 40 c CA -1.747 54.575 56.329 -0.012 0.000 2.101 40 c CB 0.918 43.422 42.510 -0.010 0.000 2.639 40 c HN 0.222 8.434 8.230 -0.029 0.000 0.592 41 P HA 0.155 4.565 4.420 -0.017 0.000 0.274 41 P C -0.616 176.673 177.300 -0.018 0.000 1.256 41 P CA -0.701 62.390 63.100 -0.015 0.000 0.795 41 P CB 1.170 32.865 31.700 -0.008 0.000 1.038 42 T N -2.239 112.304 114.554 -0.018 0.000 3.072 42 T HA -0.142 4.194 4.350 -0.024 0.000 0.266 42 T C 0.553 175.245 174.700 -0.012 0.000 1.127 42 T CA 1.175 63.264 62.100 -0.019 0.000 1.107 42 T CB 0.056 68.913 68.868 -0.017 0.000 0.910 42 T HN -0.114 8.116 8.240 -0.017 0.000 0.513 43 G N -0.311 108.483 108.800 -0.009 0.000 2.260 43 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.179 43 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.179 43 G C -0.090 174.808 174.900 -0.004 0.000 1.002 43 G CA -0.418 44.679 45.100 -0.005 0.000 0.677 43 G HN -0.112 8.090 8.290 -0.009 0.082 0.486 44 I N 0.000 120.567 120.570 -0.005 0.000 0.000 44 I HA 0.000 4.168 4.170 -0.003 0.000 0.000 44 I CA 0.000 61.298 61.300 -0.004 0.000 0.000 44 I CB 0.000 37.997 38.000 -0.005 0.000 0.000 44 I HN 0.000 8.206 8.210 -0.007 0.000 0.000