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 3oh7_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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.400 122.807 120.400 0.011 0.000 2.438 2 K HA -0.001 4.319 4.320 -0.000 0.000 0.270 2 K C -0.119 176.494 176.600 0.022 0.000 1.095 2 K CA 0.610 56.904 56.287 0.011 0.000 1.174 2 K CB 0.172 32.675 32.500 0.005 0.000 0.830 2 K HN 0.348 nan 8.250 nan 0.000 0.487 3 R N 0.757 121.277 120.500 0.032 0.000 2.740 3 R HA 0.191 4.531 4.340 -0.000 0.000 0.223 3 R C 1.628 177.971 176.300 0.072 0.000 1.362 3 R CA -0.141 55.990 56.100 0.053 0.000 1.069 3 R CB 0.090 30.429 30.300 0.066 0.000 1.739 3 R HN 0.713 nan 8.270 nan 0.000 0.533 4 T N -2.104 112.516 114.554 0.110 0.000 3.044 4 T HA 0.030 4.380 4.350 -0.000 0.000 0.255 4 T C 0.315 175.157 174.700 0.236 0.000 1.073 4 T CA 0.013 62.196 62.100 0.138 0.000 1.125 4 T CB 0.181 69.125 68.868 0.127 0.000 0.908 4 T HN 0.486 nan 8.240 nan 0.000 0.480 5 W N 3.052 124.358 121.300 0.010 0.000 2.311 5 W HA 0.410 5.070 4.660 0.000 0.000 0.317 5 W C -1.109 175.418 176.519 0.014 0.000 1.065 5 W CA -0.920 56.433 57.345 0.013 0.000 1.364 5 W CB 0.754 30.220 29.460 0.010 0.000 1.233 5 W HN 0.170 nan 8.180 nan 0.000 0.409 6 Q N 6.287 125.780 119.800 -0.512 0.000 2.700 6 Q HA 0.251 4.591 4.340 -0.000 0.000 0.249 6 Q C -2.123 173.433 176.000 -0.740 0.000 1.033 6 Q CA -1.731 53.784 55.803 -0.479 0.000 0.804 6 Q CB 0.775 29.369 28.738 -0.241 0.000 1.164 6 Q HN 0.338 nan 8.270 nan 0.000 0.500 7 P HA -0.031 nan 4.420 nan 0.000 0.261 7 P C -0.352 176.717 177.300 -0.385 0.000 1.173 7 P CA 0.544 63.172 63.100 -0.787 0.000 0.760 7 P CB 0.385 31.882 31.700 -0.338 0.000 0.783 8 N N 1.471 119.999 118.700 -0.286 0.000 2.537 8 N HA 0.195 4.935 4.740 -0.000 0.000 0.281 8 N C 0.524 176.001 175.510 -0.055 0.000 1.097 8 N CA -0.749 52.217 53.050 -0.140 0.000 0.964 8 N CB 1.009 39.409 38.487 -0.145 0.000 1.588 8 N HN -0.064 nan 8.380 nan 0.000 0.511 9 R N 1.569 122.061 120.500 -0.014 0.000 2.073 9 R HA 0.017 4.357 4.340 -0.000 0.000 0.229 9 R C 2.183 178.501 176.300 0.030 0.000 1.120 9 R CA 1.151 57.268 56.100 0.029 0.000 0.967 9 R CB -0.158 30.160 30.300 0.031 0.000 0.862 9 R HN 0.573 nan 8.270 nan 0.000 0.436 10 R N 1.116 121.621 120.500 0.008 0.000 2.091 10 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 10 R C 1.970 178.276 176.300 0.009 0.000 1.136 10 R CA 1.959 58.064 56.100 0.009 0.000 0.959 10 R CB -0.070 30.228 30.300 -0.003 0.000 0.856 10 R HN -0.069 nan 8.270 nan 0.000 0.437 11 K N 0.849 121.245 120.400 -0.006 0.000 2.026 11 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 11 K C 2.104 178.714 176.600 0.018 0.000 1.048 11 K CA 1.887 58.166 56.287 -0.014 0.000 0.929 11 K CB -0.321 32.154 32.500 -0.042 0.000 0.713 11 K HN 0.144 nan 8.250 nan 0.000 0.439 12 R N -0.409 120.140 120.500 0.081 0.000 2.073 12 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 12 R C 2.120 178.511 176.300 0.153 0.000 1.134 12 R CA 1.696 57.919 56.100 0.206 0.000 0.952 12 R CB -0.526 29.927 30.300 0.254 0.000 0.850 12 R HN 0.315 nan 8.270 nan 0.000 0.433 13 A N 0.340 123.221 122.820 0.102 0.000 1.897 13 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 13 A C 2.007 179.621 177.584 0.051 0.000 1.181 13 A CA 1.361 53.452 52.037 0.090 0.000 0.620 13 A CB -0.272 18.773 19.000 0.075 0.000 0.821 13 A HN 0.189 nan 8.150 nan 0.000 0.443 14 K N -0.657 119.755 120.400 0.020 0.000 2.280 14 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 14 K C 1.782 178.351 176.600 -0.051 0.000 1.047 14 K CA 1.889 58.171 56.287 -0.007 0.000 0.942 14 K CB -0.252 32.239 32.500 -0.015 0.000 0.739 14 K HN 0.508 nan 8.250 nan 0.000 0.457 15 T N -1.201 113.290 114.554 -0.106 0.000 2.980 15 T HA 0.070 4.420 4.350 -0.000 0.000 0.239 15 T C 0.885 175.398 174.700 -0.312 0.000 1.011 15 T CA 0.530 62.462 62.100 -0.280 0.000 1.171 15 T CB -0.040 68.526 68.868 -0.504 0.000 0.873 15 T HN 0.236 nan 8.240 nan 0.000 0.431 16 H N 0.664 119.769 119.070 0.058 0.000 2.549 16 H HA 0.377 4.933 4.556 -0.000 0.000 0.279 16 H C 1.333 176.694 175.328 0.056 0.000 1.018 16 H CA -0.269 55.809 56.048 0.051 0.000 1.175 16 H CB -0.311 29.489 29.762 0.064 0.000 1.485 16 H HN 0.302 nan 8.280 nan 0.000 0.543 17 G N 0.341 109.220 108.800 0.131 0.000 2.720 17 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.237 17 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.237 17 G C 0.755 175.740 174.900 0.141 0.000 1.239 17 G CA -0.332 44.853 45.100 0.142 0.000 0.847 17 G HN 0.265 nan 8.290 nan 0.000 0.593 18 F N 0.799 120.780 119.950 0.052 0.000 2.069 18 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 18 F C 2.928 178.746 175.800 0.031 0.000 1.113 18 F CA 2.020 60.044 58.000 0.041 0.000 1.214 18 F CB -0.004 39.017 39.000 0.035 0.000 0.978 18 F HN 0.463 nan 8.300 nan 0.000 0.474 19 R N 0.406 121.033 120.500 0.212 0.000 2.073 19 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 19 R C 2.479 178.757 176.300 -0.037 0.000 1.134 19 R CA 1.307 57.454 56.100 0.079 0.000 0.952 19 R CB -1.173 29.201 30.300 0.125 0.000 0.850 19 R HN 0.402 nan 8.270 nan 0.000 0.433 20 A N 1.760 124.575 122.820 -0.008 0.000 1.927 20 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 20 A C 2.120 179.663 177.584 -0.068 0.000 1.185 20 A CA 1.503 53.522 52.037 -0.030 0.000 0.639 20 A CB -0.476 18.514 19.000 -0.017 0.000 0.820 20 A HN 0.220 nan 8.150 nan 0.000 0.451 21 R N -1.284 119.151 120.500 -0.108 0.000 2.115 21 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 21 R C 1.812 178.003 176.300 -0.181 0.000 1.111 21 R CA 1.258 57.274 56.100 -0.140 0.000 0.976 21 R CB -0.328 29.873 30.300 -0.166 0.000 0.870 21 R HN 0.497 nan 8.270 nan 0.000 0.445 22 M N 0.120 119.572 119.600 -0.246 0.000 2.492 22 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 22 M C 1.838 178.078 176.300 -0.100 0.000 1.090 22 M CA 1.017 56.193 55.300 -0.206 0.000 1.110 22 M CB -0.315 32.133 32.600 -0.253 0.000 1.407 22 M HN 0.088 nan 8.290 nan 0.000 0.470 23 R N -0.400 120.056 120.500 -0.073 0.000 2.057 23 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 23 R C 1.294 177.572 176.300 -0.037 0.000 1.136 23 R CA 1.034 57.109 56.100 -0.042 0.000 0.952 23 R CB -0.804 29.478 30.300 -0.030 0.000 0.848 23 R HN 0.234 nan 8.270 nan 0.000 0.430 24 T N 2.484 117.013 114.554 -0.041 0.000 2.869 24 T HA 0.133 4.483 4.350 -0.000 0.000 0.295 24 T C -1.699 172.981 174.700 -0.034 0.000 0.987 24 T CA -2.269 59.812 62.100 -0.032 0.000 1.109 24 T CB 1.422 70.273 68.868 -0.027 0.000 0.932 24 T HN -0.043 nan 8.240 nan 0.000 0.518 25 P HA -0.030 nan 4.420 nan 0.000 0.216 25 P C 1.600 178.886 177.300 -0.022 0.000 1.150 25 P CA 1.297 64.384 63.100 -0.022 0.000 0.837 25 P CB -0.324 31.367 31.700 -0.015 0.000 0.786 26 G N 0.398 109.187 108.800 -0.019 0.000 2.476 26 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 26 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 26 G C 1.909 176.796 174.900 -0.022 0.000 1.164 26 G CA 1.139 46.230 45.100 -0.016 0.000 0.768 26 G HN 0.382 nan 8.290 nan 0.000 0.560 27 G N 0.532 109.313 108.800 -0.032 0.000 2.446 27 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 27 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 27 G C 1.930 176.793 174.900 -0.061 0.000 1.168 27 G CA 0.921 45.993 45.100 -0.046 0.000 0.771 27 G HN 0.457 nan 8.290 nan 0.000 0.551 28 R N 0.262 120.724 120.500 -0.064 0.000 2.096 28 R HA -0.073 4.267 4.340 -0.000 0.000 0.240 28 R C 2.638 178.914 176.300 -0.040 0.000 1.139 28 R CA 1.354 57.414 56.100 -0.066 0.000 0.952 28 R CB -0.272 29.997 30.300 -0.052 0.000 0.854 28 R HN 0.207 nan 8.270 nan 0.000 0.436 29 K N 0.579 120.963 120.400 -0.026 0.000 2.032 29 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 29 K C 2.236 178.830 176.600 -0.010 0.000 1.048 29 K CA 1.319 57.598 56.287 -0.014 0.000 0.927 29 K CB -0.528 31.966 32.500 -0.009 0.000 0.712 29 K HN 0.056 nan 8.250 nan 0.000 0.441 30 V N 2.384 122.290 119.914 -0.013 0.000 2.233 30 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 30 V C 2.556 178.649 176.094 -0.002 0.000 1.063 30 V CA 1.984 64.280 62.300 -0.006 0.000 1.032 30 V CB -0.711 31.108 31.823 -0.006 0.000 0.645 30 V HN 0.243 nan 8.190 nan 0.000 0.446 31 L N -0.728 120.485 121.223 -0.016 0.000 2.013 31 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 31 L C 2.706 179.586 176.870 0.017 0.000 1.073 31 L CA 1.957 56.796 54.840 -0.002 0.000 0.753 31 L CB -0.736 41.297 42.059 -0.044 0.000 0.890 31 L HN 0.307 nan 8.230 nan 0.000 0.432 32 K N 0.059 120.462 120.400 0.006 0.000 2.059 32 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 32 K C 2.281 178.892 176.600 0.019 0.000 1.050 32 K CA 1.847 58.142 56.287 0.014 0.000 0.927 32 K CB -0.079 32.425 32.500 0.006 0.000 0.714 32 K HN 0.345 nan 8.250 nan 0.000 0.447 33 R N -0.126 120.382 120.500 0.014 0.000 2.057 33 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 33 R C 2.467 178.781 176.300 0.024 0.000 1.136 33 R CA 1.048 57.158 56.100 0.015 0.000 0.952 33 R CB -0.297 30.008 30.300 0.008 0.000 0.848 33 R HN 0.170 nan 8.270 nan 0.000 0.430 34 R N 0.563 121.080 120.500 0.028 0.000 2.103 34 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 34 R C 2.410 178.744 176.300 0.057 0.000 1.142 34 R CA 1.398 57.522 56.100 0.040 0.000 0.960 34 R CB -0.327 30.002 30.300 0.048 0.000 0.858 34 R HN 0.238 nan 8.270 nan 0.000 0.439 35 R N 0.598 121.133 120.500 0.058 0.000 2.070 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.233 35 R C 2.405 178.737 176.300 0.054 0.000 1.137 35 R CA 1.506 57.645 56.100 0.064 0.000 0.945 35 R CB -0.267 30.070 30.300 0.061 0.000 0.845 35 R HN 0.319 nan 8.270 nan 0.000 0.430 36 Q N 0.717 120.541 119.800 0.040 0.000 2.291 36 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 36 Q C 1.770 177.791 176.000 0.035 0.000 0.976 36 Q CA 1.425 57.248 55.803 0.033 0.000 0.875 36 Q CB 0.131 28.884 28.738 0.024 0.000 0.927 36 Q HN 0.142 nan 8.270 nan 0.000 0.450 37 K N -1.312 119.110 120.400 0.037 0.000 2.314 37 K HA 0.000 4.320 4.320 -0.000 0.000 0.198 37 K C 0.697 177.329 176.600 0.053 0.000 1.045 37 K CA 0.844 57.151 56.287 0.032 0.000 0.988 37 K CB 0.245 32.756 32.500 0.019 0.000 0.783 37 K HN 0.346 nan 8.250 nan 0.000 0.484 38 G N 1.852 110.699 108.800 0.079 0.000 2.132 38 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.228 38 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.228 38 G C -0.468 174.548 174.900 0.193 0.000 1.000 38 G CA -0.243 44.936 45.100 0.131 0.000 0.693 38 G HN 0.129 nan 8.290 nan 0.000 0.515 39 R N -0.865 119.713 120.500 0.129 0.000 2.638 39 R HA 0.070 4.410 4.340 -0.000 0.000 0.268 39 R C 1.099 177.579 176.300 0.300 0.000 1.006 39 R CA -0.163 56.011 56.100 0.125 0.000 1.088 39 R CB 0.116 30.460 30.300 0.073 0.000 0.950 39 R HN 0.366 nan 8.270 nan 0.000 0.419 40 W N 1.723 123.027 121.300 0.007 0.000 2.678 40 W HA 0.042 4.702 4.660 -0.000 0.000 0.256 40 W C 0.472 176.999 176.519 0.014 0.000 1.280 40 W CA 0.177 57.527 57.345 0.008 0.000 1.345 40 W CB -0.009 29.453 29.460 0.003 0.000 1.118 40 W HN 0.255 nan 8.180 nan 0.000 0.629 41 R N 0.573 121.213 120.500 0.235 0.000 2.547 41 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 41 R C 1.245 177.616 176.300 0.118 0.000 1.630 41 R CA -0.199 55.993 56.100 0.153 0.000 1.470 41 R CB 0.228 30.601 30.300 0.121 0.000 1.178 41 R HN -0.083 nan 8.270 nan 0.000 0.591 42 L N -0.240 121.062 121.223 0.131 0.000 2.103 42 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 42 L C 0.669 177.612 176.870 0.122 0.000 1.080 42 L CA 1.654 56.571 54.840 0.128 0.000 0.764 42 L CB -0.367 41.798 42.059 0.177 0.000 0.890 42 L HN 0.410 nan 8.230 nan 0.000 0.435 43 T N -1.301 113.338 114.554 0.142 0.000 2.900 43 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 43 T C -2.403 172.362 174.700 0.108 0.000 1.044 43 T CA -1.173 61.011 62.100 0.141 0.000 0.995 43 T CB 2.148 71.146 68.868 0.217 0.000 1.072 43 T HN -0.189 nan 8.240 nan 0.000 0.473 44 P HA 0.209 nan 4.420 nan 0.000 0.258 44 P C -1.082 176.274 177.300 0.094 0.000 1.172 44 P CA -0.163 62.976 63.100 0.064 0.000 0.762 44 P CB 0.076 31.814 31.700 0.063 0.000 0.764 45 A N 3.676 126.542 122.820 0.076 0.000 2.409 45 A HA 0.478 4.798 4.320 -0.000 0.000 0.262 45 A C -0.193 177.442 177.584 0.086 0.000 1.113 45 A CA -0.041 52.043 52.037 0.078 0.000 0.790 45 A CB 0.206 19.246 19.000 0.066 0.000 1.046 45 A HN 0.397 nan 8.150 nan 0.000 0.496 46 V N 3.851 123.817 119.914 0.087 0.000 2.808 46 V HA 0.683 4.803 4.120 -0.000 0.000 0.308 46 V C -0.265 175.869 176.094 0.065 0.000 1.099 46 V CA -0.731 61.621 62.300 0.088 0.000 0.920 46 V CB 2.071 33.958 31.823 0.107 0.000 1.014 46 V HN 1.173 nan 8.190 nan 0.000 0.425 47 R N 3.157 123.690 120.500 0.056 0.000 2.774 47 R HA 0.948 5.288 4.340 -0.000 0.000 0.272 47 R C -1.662 174.659 176.300 0.035 0.000 1.000 47 R CA -1.104 55.020 56.100 0.041 0.000 0.906 47 R CB 2.765 33.085 30.300 0.033 0.000 1.227 47 R HN 0.535 nan 8.270 nan 0.000 0.468 48 K N -0.485 119.931 120.400 0.026 0.000 2.578 48 K HA 0.842 5.162 4.320 -0.000 0.000 0.269 48 K C -1.191 175.418 176.600 0.015 0.000 0.941 48 K CA -0.639 55.660 56.287 0.021 0.000 0.847 48 K CB 1.903 34.416 32.500 0.022 0.000 1.397 48 K HN 1.066 nan 8.250 nan 0.000 0.422 49 R N 0.000 120.508 120.500 0.013 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