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 2j03_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 3.415 123.820 120.400 0.008 0.000 2.419 2 K HA 0.239 4.559 4.320 -0.000 0.000 0.282 2 K C -0.223 176.386 176.600 0.015 0.000 1.056 2 K CA 0.014 56.304 56.287 0.005 0.000 1.035 2 K CB 0.470 32.968 32.500 -0.002 0.000 0.921 2 K HN 0.376 nan 8.250 nan 0.000 0.472 3 R N 1.248 121.762 120.500 0.024 0.000 2.643 3 R HA 0.102 4.442 4.340 -0.000 0.000 0.272 3 R C 1.699 178.031 176.300 0.055 0.000 0.995 3 R CA -0.326 55.801 56.100 0.046 0.000 1.032 3 R CB 0.907 31.247 30.300 0.067 0.000 1.126 3 R HN 0.848 nan 8.270 nan 0.000 0.505 4 T N -0.598 114.004 114.554 0.079 0.000 2.565 4 T HA -0.201 4.149 4.350 -0.000 0.000 0.265 4 T C 0.760 175.540 174.700 0.133 0.000 1.082 4 T CA 0.689 62.849 62.100 0.100 0.000 1.173 4 T CB -0.380 68.563 68.868 0.125 0.000 0.864 4 T HN 0.629 nan 8.240 nan 0.000 0.425 5 W N 3.059 124.366 121.300 0.011 0.000 2.469 5 W HA 0.281 4.941 4.660 0.000 0.000 0.321 5 W C -0.876 175.651 176.519 0.013 0.000 1.415 5 W CA -0.441 56.912 57.345 0.013 0.000 1.308 5 W CB 0.206 29.672 29.460 0.010 0.000 1.368 5 W HN 0.412 nan 8.180 nan 0.000 0.546 6 Q N 7.052 126.353 119.800 -0.832 0.000 2.891 6 Q HA 0.224 4.564 4.340 -0.000 0.000 0.242 6 Q C -2.090 173.363 176.000 -0.911 0.000 0.959 6 Q CA -1.699 53.696 55.803 -0.680 0.000 0.707 6 Q CB 1.048 29.587 28.738 -0.332 0.000 1.283 6 Q HN 0.371 nan 8.270 nan 0.000 0.480 7 P HA -0.119 nan 4.420 nan 0.000 0.260 7 P C -0.391 176.720 177.300 -0.315 0.000 1.147 7 P CA 0.845 63.598 63.100 -0.577 0.000 0.758 7 P CB 0.324 31.935 31.700 -0.149 0.000 0.744 8 N N 1.990 120.564 118.700 -0.210 0.000 2.655 8 N HA 0.123 4.863 4.740 -0.000 0.000 0.277 8 N C 0.880 176.381 175.510 -0.014 0.000 1.177 8 N CA -0.658 52.331 53.050 -0.102 0.000 0.882 8 N CB 0.646 39.061 38.487 -0.119 0.000 1.481 8 N HN 0.049 nan 8.380 nan 0.000 0.547 9 R N 1.352 121.860 120.500 0.013 0.000 2.115 9 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 9 R C 2.047 178.373 176.300 0.043 0.000 1.133 9 R CA 1.743 57.870 56.100 0.045 0.000 0.935 9 R CB -0.125 30.196 30.300 0.036 0.000 0.853 9 R HN 0.559 nan 8.270 nan 0.000 0.433 10 R N 0.807 121.319 120.500 0.021 0.000 2.088 10 R HA -0.215 4.125 4.340 -0.000 0.000 0.232 10 R C 2.291 178.603 176.300 0.020 0.000 1.136 10 R CA 2.097 58.207 56.100 0.018 0.000 0.926 10 R CB -0.288 30.014 30.300 0.003 0.000 0.837 10 R HN -0.037 nan 8.270 nan 0.000 0.429 11 K N 0.854 121.256 120.400 0.003 0.000 2.107 11 K HA -0.240 4.080 4.320 -0.000 0.000 0.211 11 K C 2.032 178.651 176.600 0.032 0.000 1.049 11 K CA 2.048 58.333 56.287 -0.003 0.000 0.927 11 K CB -0.332 32.153 32.500 -0.025 0.000 0.714 11 K HN 0.092 nan 8.250 nan 0.000 0.452 12 R N -0.767 119.790 120.500 0.095 0.000 2.096 12 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 12 R C 2.024 178.425 176.300 0.167 0.000 1.127 12 R CA 1.415 57.638 56.100 0.205 0.000 0.968 12 R CB -0.297 30.157 30.300 0.257 0.000 0.861 12 R HN 0.340 nan 8.270 nan 0.000 0.440 13 A N 0.343 123.227 122.820 0.107 0.000 1.935 13 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 13 A C 1.937 179.554 177.584 0.056 0.000 1.178 13 A CA 0.908 53.002 52.037 0.094 0.000 0.640 13 A CB -0.119 18.929 19.000 0.079 0.000 0.825 13 A HN 0.173 nan 8.150 nan 0.000 0.447 14 K N -0.724 119.691 120.400 0.025 0.000 2.515 14 K HA -0.002 4.318 4.320 -0.000 0.000 0.196 14 K C 1.331 177.903 176.600 -0.048 0.000 1.038 14 K CA 1.600 57.884 56.287 -0.004 0.000 0.967 14 K CB -0.084 32.410 32.500 -0.010 0.000 0.780 14 K HN 0.453 nan 8.250 nan 0.000 0.483 15 T N -1.743 112.756 114.554 -0.092 0.000 3.058 15 T HA 0.123 4.473 4.350 -0.000 0.000 0.247 15 T C 0.564 175.065 174.700 -0.333 0.000 0.987 15 T CA 0.143 62.087 62.100 -0.260 0.000 1.062 15 T CB 0.138 68.749 68.868 -0.429 0.000 1.048 15 T HN 0.208 nan 8.240 nan 0.000 0.468 16 H N 0.511 119.612 119.070 0.052 0.000 2.784 16 H HA 0.408 4.964 4.556 -0.000 0.000 0.273 16 H C 1.313 176.678 175.328 0.061 0.000 1.112 16 H CA -0.298 55.780 56.048 0.050 0.000 1.162 16 H CB 0.013 29.811 29.762 0.061 0.000 1.586 16 H HN 0.308 nan 8.280 nan 0.000 0.548 17 G N 0.336 109.221 108.800 0.141 0.000 2.785 17 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.256 17 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.256 17 G C 0.714 175.707 174.900 0.155 0.000 1.248 17 G CA -0.249 44.939 45.100 0.147 0.000 0.914 17 G HN 0.243 nan 8.290 nan 0.000 0.580 18 F N 0.235 120.215 119.950 0.050 0.000 2.074 18 F HA 0.013 4.540 4.527 -0.000 0.000 0.293 18 F C 2.980 178.799 175.800 0.032 0.000 1.116 18 F CA 1.603 59.628 58.000 0.041 0.000 1.212 18 F CB -0.180 38.840 39.000 0.034 0.000 0.998 18 F HN 0.405 nan 8.300 nan 0.000 0.471 19 R N 0.553 121.112 120.500 0.097 0.000 2.103 19 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 19 R C 2.428 178.671 176.300 -0.096 0.000 1.142 19 R CA 1.362 57.450 56.100 -0.020 0.000 0.960 19 R CB -1.152 29.195 30.300 0.080 0.000 0.858 19 R HN 0.433 nan 8.270 nan 0.000 0.439 20 A N 1.788 124.583 122.820 -0.042 0.000 1.869 20 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 20 A C 2.108 179.637 177.584 -0.091 0.000 1.203 20 A CA 1.671 53.678 52.037 -0.049 0.000 0.638 20 A CB -0.439 18.549 19.000 -0.019 0.000 0.831 20 A HN 0.159 nan 8.150 nan 0.000 0.450 21 R N -1.153 119.270 120.500 -0.128 0.000 2.080 21 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 21 R C 2.164 178.351 176.300 -0.188 0.000 1.137 21 R CA 1.576 57.589 56.100 -0.146 0.000 0.943 21 R CB -0.987 29.207 30.300 -0.177 0.000 0.846 21 R HN 0.520 nan 8.270 nan 0.000 0.431 22 M N 0.819 120.232 119.600 -0.312 0.000 2.106 22 M HA -0.163 4.317 4.480 -0.000 0.000 0.259 22 M C 2.133 178.354 176.300 -0.132 0.000 1.068 22 M CA 1.563 56.709 55.300 -0.257 0.000 1.100 22 M CB -0.917 31.481 32.600 -0.337 0.000 1.351 22 M HN 0.139 nan 8.290 nan 0.000 0.404 23 R N -0.907 119.532 120.500 -0.102 0.000 2.159 23 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 23 R C 1.087 177.358 176.300 -0.049 0.000 1.131 23 R CA 1.051 57.115 56.100 -0.060 0.000 0.982 23 R CB -0.463 29.809 30.300 -0.045 0.000 0.868 23 R HN 0.320 nan 8.270 nan 0.000 0.453 24 T N 0.118 114.640 114.554 -0.054 0.000 2.855 24 T HA 0.231 4.581 4.350 -0.000 0.000 0.281 24 T C -1.823 172.855 174.700 -0.037 0.000 1.007 24 T CA -2.825 59.252 62.100 -0.038 0.000 1.009 24 T CB 1.759 70.608 68.868 -0.032 0.000 0.983 24 T HN -0.142 nan 8.240 nan 0.000 0.455 25 P HA -0.069 nan 4.420 nan 0.000 0.213 25 P C 1.552 178.839 177.300 -0.020 0.000 1.170 25 P CA 1.852 64.939 63.100 -0.022 0.000 0.902 25 P CB -0.418 31.273 31.700 -0.014 0.000 0.789 26 G N -0.499 108.292 108.800 -0.016 0.000 2.462 26 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 26 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 26 G C 1.849 176.741 174.900 -0.014 0.000 1.121 26 G CA 0.981 46.074 45.100 -0.011 0.000 0.758 26 G HN 0.442 nan 8.290 nan 0.000 0.559 27 G N 0.644 109.429 108.800 -0.025 0.000 2.404 27 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 27 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 27 G C 1.885 176.757 174.900 -0.047 0.000 1.189 27 G CA 0.643 45.722 45.100 -0.035 0.000 0.789 27 G HN 0.432 nan 8.290 nan 0.000 0.533 28 R N 0.191 120.656 120.500 -0.058 0.000 2.103 28 R HA -0.069 4.271 4.340 -0.000 0.000 0.242 28 R C 2.519 178.803 176.300 -0.026 0.000 1.142 28 R CA 1.214 57.279 56.100 -0.057 0.000 0.960 28 R CB -0.227 30.044 30.300 -0.049 0.000 0.858 28 R HN 0.106 nan 8.270 nan 0.000 0.439 29 K N 0.658 121.048 120.400 -0.017 0.000 2.160 29 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 29 K C 2.016 178.617 176.600 0.001 0.000 1.047 29 K CA 0.927 57.211 56.287 -0.005 0.000 0.930 29 K CB -0.314 32.184 32.500 -0.003 0.000 0.720 29 K HN 0.073 nan 8.250 nan 0.000 0.450 30 V N 1.539 121.452 119.914 -0.001 0.000 2.227 30 V HA -0.244 3.876 4.120 -0.000 0.000 0.238 30 V C 2.481 178.586 176.094 0.018 0.000 1.039 30 V CA 1.390 63.695 62.300 0.009 0.000 0.990 30 V CB -0.546 31.284 31.823 0.011 0.000 0.635 30 V HN 0.195 nan 8.190 nan 0.000 0.453 31 L N 0.067 121.300 121.223 0.016 0.000 2.056 31 L HA -0.437 3.903 4.340 -0.000 0.000 0.237 31 L C 2.532 179.430 176.870 0.047 0.000 1.106 31 L CA 2.757 57.624 54.840 0.045 0.000 0.829 31 L CB -1.004 41.074 42.059 0.032 0.000 0.924 31 L HN 0.435 nan 8.230 nan 0.000 0.447 32 K N 0.045 120.464 120.400 0.032 0.000 2.005 32 K HA -0.326 3.994 4.320 -0.000 0.000 0.229 32 K C 2.211 178.831 176.600 0.032 0.000 1.050 32 K CA 2.470 58.775 56.287 0.031 0.000 0.994 32 K CB -0.346 32.165 32.500 0.019 0.000 0.736 32 K HN 0.115 nan 8.250 nan 0.000 0.448 33 R N 0.115 120.629 120.500 0.024 0.000 2.133 33 R HA -0.205 4.135 4.340 -0.000 0.000 0.245 33 R C 2.607 178.925 176.300 0.029 0.000 1.137 33 R CA 2.416 58.529 56.100 0.022 0.000 0.947 33 R CB -0.248 30.061 30.300 0.016 0.000 0.865 33 R HN 0.370 nan 8.270 nan 0.000 0.437 34 R N -0.234 120.287 120.500 0.036 0.000 2.082 34 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 34 R C 2.358 178.692 176.300 0.057 0.000 1.140 34 R CA 1.263 57.389 56.100 0.044 0.000 0.920 34 R CB -0.618 29.715 30.300 0.055 0.000 0.828 34 R HN 0.256 nan 8.270 nan 0.000 0.430 35 R N 0.886 121.426 120.500 0.067 0.000 2.196 35 R HA -0.292 4.048 4.340 -0.000 0.000 0.259 35 R C 2.461 178.796 176.300 0.058 0.000 1.154 35 R CA 2.139 58.281 56.100 0.070 0.000 0.976 35 R CB -0.363 29.979 30.300 0.068 0.000 0.888 35 R HN 0.431 nan 8.270 nan 0.000 0.453 36 Q N 0.567 120.394 119.800 0.046 0.000 1.967 36 Q HA -0.217 4.122 4.340 -0.000 0.000 0.202 36 Q C 2.040 178.064 176.000 0.040 0.000 0.985 36 Q CA 1.860 57.686 55.803 0.038 0.000 0.839 36 Q CB -0.084 28.671 28.738 0.028 0.000 0.906 36 Q HN 0.171 nan 8.270 nan 0.000 0.423 37 K N -0.961 119.460 120.400 0.036 0.000 2.286 37 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 37 K C 0.696 177.326 176.600 0.050 0.000 1.045 37 K CA 1.187 57.493 56.287 0.032 0.000 0.935 37 K CB -0.226 32.286 32.500 0.020 0.000 0.737 37 K HN 0.537 nan 8.250 nan 0.000 0.460 38 G N 0.783 109.627 108.800 0.074 0.000 2.131 38 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.223 38 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.223 38 G C -0.323 174.688 174.900 0.184 0.000 0.990 38 G CA -0.058 45.114 45.100 0.120 0.000 0.671 38 G HN 0.160 nan 8.290 nan 0.000 0.521 39 R N -1.300 119.279 120.500 0.132 0.000 2.873 39 R HA 0.126 4.465 4.340 -0.000 0.000 0.267 39 R C 0.937 177.445 176.300 0.347 0.000 1.009 39 R CA 0.180 56.365 56.100 0.142 0.000 1.152 39 R CB 0.086 30.436 30.300 0.082 0.000 1.047 39 R HN 0.320 nan 8.270 nan 0.000 0.470 40 W N 0.416 121.717 121.300 0.001 0.000 3.211 40 W HA 0.197 4.857 4.660 -0.000 0.000 0.292 40 W C 0.120 176.640 176.519 0.002 0.000 1.268 40 W CA -0.098 57.247 57.345 -0.000 0.000 1.702 40 W CB 0.194 29.651 29.460 -0.005 0.000 1.092 40 W HN 0.243 nan 8.180 nan 0.000 0.643 41 R N 0.427 121.057 120.500 0.217 0.000 2.510 41 R HA 0.287 4.627 4.340 -0.000 0.000 0.294 41 R C 0.650 177.016 176.300 0.109 0.000 1.056 41 R CA -0.356 55.825 56.100 0.135 0.000 0.918 41 R CB 1.471 31.834 30.300 0.106 0.000 1.187 41 R HN -0.106 nan 8.270 nan 0.000 0.437 42 L N 0.136 121.431 121.223 0.121 0.000 2.270 42 L HA 0.154 4.494 4.340 -0.000 0.000 0.210 42 L C 0.540 177.485 176.870 0.126 0.000 1.104 42 L CA 0.923 55.840 54.840 0.128 0.000 0.804 42 L CB 0.184 42.351 42.059 0.180 0.000 0.937 42 L HN 0.481 nan 8.230 nan 0.000 0.450 43 T N -0.614 114.023 114.554 0.138 0.000 2.908 43 T HA 0.396 4.745 4.350 -0.000 0.000 0.290 43 T C -2.446 172.309 174.700 0.091 0.000 1.034 43 T CA -1.232 60.949 62.100 0.135 0.000 1.010 43 T CB 2.075 71.064 68.868 0.203 0.000 1.068 43 T HN -0.237 nan 8.240 nan 0.000 0.481 44 P HA 0.166 nan 4.420 nan 0.000 0.258 44 P C -1.080 176.258 177.300 0.064 0.000 1.172 44 P CA -0.101 63.022 63.100 0.040 0.000 0.762 44 P CB 0.126 31.851 31.700 0.043 0.000 0.764 45 A N 3.908 126.757 122.820 0.047 0.000 2.444 45 A HA 0.429 4.749 4.320 -0.000 0.000 0.273 45 A C -0.087 177.530 177.584 0.055 0.000 1.136 45 A CA 0.223 52.292 52.037 0.053 0.000 0.799 45 A CB -0.199 18.830 19.000 0.048 0.000 1.081 45 A HN 0.400 nan 8.150 nan 0.000 0.509 46 V N 4.011 123.962 119.914 0.062 0.000 3.048 46 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 46 V C -0.275 175.852 176.094 0.054 0.000 1.214 46 V CA -0.824 61.516 62.300 0.066 0.000 0.984 46 V CB 2.277 34.153 31.823 0.088 0.000 1.054 46 V HN 1.171 nan 8.190 nan 0.000 0.430 47 R N 2.878 123.407 120.500 0.048 0.000 2.774 47 R HA 0.945 5.285 4.340 -0.000 0.000 0.272 47 R C -1.584 174.738 176.300 0.035 0.000 1.000 47 R CA -0.970 55.152 56.100 0.037 0.000 0.906 47 R CB 2.912 33.229 30.300 0.028 0.000 1.227 47 R HN 0.634 nan 8.270 nan 0.000 0.468 48 K N -1.176 119.241 120.400 0.029 0.000 2.755 48 K HA 0.789 5.109 4.320 -0.000 0.000 0.294 48 K C -1.252 175.360 176.600 0.019 0.000 1.060 48 K CA -0.530 55.772 56.287 0.025 0.000 0.845 48 K CB 0.950 33.468 32.500 0.029 0.000 1.539 48 K HN 1.050 nan 8.250 nan 0.000 0.379 49 R N 0.000 120.510 120.500 0.017 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535