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 3oh5_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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.317 122.724 120.400 0.012 0.000 2.438 2 K HA 0.020 4.340 4.320 -0.000 0.000 0.270 2 K C -0.090 176.524 176.600 0.023 0.000 1.095 2 K CA 0.566 56.861 56.287 0.012 0.000 1.174 2 K CB 0.203 32.706 32.500 0.006 0.000 0.830 2 K HN 0.347 nan 8.250 nan 0.000 0.487 3 R N 0.732 121.252 120.500 0.034 0.000 2.601 3 R HA 0.180 4.520 4.340 -0.000 0.000 0.220 3 R C 1.639 177.984 176.300 0.074 0.000 1.329 3 R CA -0.090 56.042 56.100 0.054 0.000 1.043 3 R CB 0.023 30.363 30.300 0.067 0.000 1.807 3 R HN 0.717 nan 8.270 nan 0.000 0.537 4 T N -2.069 112.553 114.554 0.113 0.000 3.044 4 T HA 0.034 4.384 4.350 -0.000 0.000 0.255 4 T C 0.311 175.156 174.700 0.241 0.000 1.073 4 T CA -0.028 62.157 62.100 0.141 0.000 1.125 4 T CB 0.189 69.134 68.868 0.127 0.000 0.908 4 T HN 0.487 nan 8.240 nan 0.000 0.480 5 W N 3.013 124.320 121.300 0.011 0.000 2.311 5 W HA 0.420 5.080 4.660 0.000 0.000 0.317 5 W C -1.131 175.397 176.519 0.015 0.000 1.065 5 W CA -0.936 56.418 57.345 0.015 0.000 1.364 5 W CB 0.787 30.253 29.460 0.012 0.000 1.233 5 W HN 0.155 nan 8.180 nan 0.000 0.409 6 Q N 6.349 125.840 119.800 -0.516 0.000 2.700 6 Q HA 0.248 4.587 4.340 -0.000 0.000 0.249 6 Q C -2.127 173.414 176.000 -0.765 0.000 1.033 6 Q CA -1.742 53.771 55.803 -0.482 0.000 0.804 6 Q CB 0.796 29.391 28.738 -0.238 0.000 1.164 6 Q HN 0.346 nan 8.270 nan 0.000 0.500 7 P HA -0.053 nan 4.420 nan 0.000 0.261 7 P C -0.346 176.725 177.300 -0.383 0.000 1.173 7 P CA 0.586 63.216 63.100 -0.784 0.000 0.760 7 P CB 0.349 31.838 31.700 -0.351 0.000 0.783 8 N N 1.553 120.079 118.700 -0.290 0.000 2.578 8 N HA 0.183 4.923 4.740 -0.000 0.000 0.282 8 N C 0.570 176.044 175.510 -0.060 0.000 1.119 8 N CA -0.756 52.207 53.050 -0.145 0.000 0.948 8 N CB 0.953 39.351 38.487 -0.148 0.000 1.546 8 N HN -0.062 nan 8.380 nan 0.000 0.525 9 R N 1.624 122.113 120.500 -0.017 0.000 2.075 9 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 9 R C 2.183 178.498 176.300 0.024 0.000 1.126 9 R CA 1.302 57.417 56.100 0.026 0.000 0.963 9 R CB -0.163 30.154 30.300 0.029 0.000 0.858 9 R HN 0.577 nan 8.270 nan 0.000 0.435 10 R N 1.143 121.645 120.500 0.003 0.000 2.083 10 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 10 R C 2.006 178.307 176.300 0.000 0.000 1.137 10 R CA 1.977 58.079 56.100 0.003 0.000 0.951 10 R CB -0.080 30.215 30.300 -0.008 0.000 0.851 10 R HN -0.059 nan 8.270 nan 0.000 0.434 11 K N 0.829 121.220 120.400 -0.015 0.000 2.026 11 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 11 K C 2.117 178.714 176.600 -0.005 0.000 1.048 11 K CA 1.933 58.204 56.287 -0.027 0.000 0.929 11 K CB -0.337 32.131 32.500 -0.052 0.000 0.713 11 K HN 0.149 nan 8.250 nan 0.000 0.439 12 R N -0.401 120.134 120.500 0.058 0.000 2.083 12 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 12 R C 2.124 178.497 176.300 0.122 0.000 1.137 12 R CA 1.707 57.910 56.100 0.173 0.000 0.951 12 R CB -0.540 29.906 30.300 0.243 0.000 0.851 12 R HN 0.325 nan 8.270 nan 0.000 0.434 13 A N 0.250 123.121 122.820 0.085 0.000 1.929 13 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 13 A C 1.995 179.602 177.584 0.039 0.000 1.176 13 A CA 1.350 53.434 52.037 0.078 0.000 0.628 13 A CB -0.229 18.812 19.000 0.068 0.000 0.816 13 A HN 0.183 nan 8.150 nan 0.000 0.444 14 K N -0.775 119.629 120.400 0.006 0.000 2.283 14 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 14 K C 1.732 178.297 176.600 -0.058 0.000 1.048 14 K CA 1.743 58.020 56.287 -0.016 0.000 0.948 14 K CB -0.187 32.299 32.500 -0.022 0.000 0.742 14 K HN 0.483 nan 8.250 nan 0.000 0.458 15 T N -1.116 113.367 114.554 -0.120 0.000 3.053 15 T HA 0.071 4.421 4.350 -0.000 0.000 0.236 15 T C 0.795 175.302 174.700 -0.321 0.000 0.996 15 T CA 0.505 62.433 62.100 -0.287 0.000 1.185 15 T CB -0.032 68.529 68.868 -0.510 0.000 0.892 15 T HN 0.218 nan 8.240 nan 0.000 0.432 16 H N 0.750 119.854 119.070 0.058 0.000 2.549 16 H HA 0.390 4.946 4.556 -0.000 0.000 0.279 16 H C 1.277 176.639 175.328 0.058 0.000 1.018 16 H CA -0.324 55.755 56.048 0.052 0.000 1.175 16 H CB -0.378 29.423 29.762 0.065 0.000 1.485 16 H HN 0.294 nan 8.280 nan 0.000 0.543 17 G N 0.225 109.098 108.800 0.122 0.000 2.690 17 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.239 17 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.239 17 G C 0.736 175.720 174.900 0.139 0.000 1.233 17 G CA -0.384 44.798 45.100 0.137 0.000 0.847 17 G HN 0.276 nan 8.290 nan 0.000 0.588 18 F N 0.756 120.737 119.950 0.051 0.000 2.095 18 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 18 F C 2.866 178.685 175.800 0.031 0.000 1.104 18 F CA 1.871 59.895 58.000 0.041 0.000 1.232 18 F CB 0.056 39.077 39.000 0.035 0.000 0.987 18 F HN 0.454 nan 8.300 nan 0.000 0.475 19 R N 0.292 120.898 120.500 0.177 0.000 2.066 19 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 19 R C 2.513 178.785 176.300 -0.047 0.000 1.131 19 R CA 1.198 57.334 56.100 0.061 0.000 0.955 19 R CB -1.129 29.241 30.300 0.116 0.000 0.851 19 R HN 0.375 nan 8.270 nan 0.000 0.432 20 A N 1.812 124.624 122.820 -0.013 0.000 1.927 20 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 20 A C 2.117 179.660 177.584 -0.068 0.000 1.185 20 A CA 1.573 53.591 52.037 -0.032 0.000 0.639 20 A CB -0.505 18.485 19.000 -0.017 0.000 0.820 20 A HN 0.218 nan 8.150 nan 0.000 0.451 21 R N -1.311 119.123 120.500 -0.110 0.000 2.120 21 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 21 R C 1.828 178.016 176.300 -0.186 0.000 1.123 21 R CA 1.334 57.347 56.100 -0.144 0.000 0.975 21 R CB -0.347 29.849 30.300 -0.173 0.000 0.866 21 R HN 0.513 nan 8.270 nan 0.000 0.446 22 M N 0.124 119.571 119.600 -0.255 0.000 2.558 22 M HA -0.002 4.478 4.480 -0.000 0.000 0.255 22 M C 1.798 178.034 176.300 -0.106 0.000 1.113 22 M CA 0.921 56.092 55.300 -0.215 0.000 1.097 22 M CB -0.271 32.169 32.600 -0.268 0.000 1.426 22 M HN 0.086 nan 8.290 nan 0.000 0.488 23 R N -0.338 120.115 120.500 -0.078 0.000 2.062 23 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 23 R C 1.289 177.566 176.300 -0.039 0.000 1.128 23 R CA 0.992 57.066 56.100 -0.044 0.000 0.960 23 R CB -0.707 29.574 30.300 -0.032 0.000 0.855 23 R HN 0.222 nan 8.270 nan 0.000 0.432 24 T N 2.456 116.985 114.554 -0.042 0.000 2.856 24 T HA 0.143 4.493 4.350 -0.000 0.000 0.292 24 T C -1.708 172.971 174.700 -0.034 0.000 0.980 24 T CA -2.332 59.749 62.100 -0.032 0.000 1.091 24 T CB 1.459 70.312 68.868 -0.026 0.000 0.936 24 T HN -0.048 nan 8.240 nan 0.000 0.503 25 P HA -0.034 nan 4.420 nan 0.000 0.216 25 P C 1.602 178.889 177.300 -0.022 0.000 1.150 25 P CA 1.299 64.386 63.100 -0.022 0.000 0.837 25 P CB -0.325 31.366 31.700 -0.014 0.000 0.786 26 G N 0.478 109.268 108.800 -0.018 0.000 2.476 26 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 26 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 26 G C 1.919 176.807 174.900 -0.021 0.000 1.164 26 G CA 1.182 46.274 45.100 -0.015 0.000 0.768 26 G HN 0.384 nan 8.290 nan 0.000 0.560 27 G N 0.430 109.211 108.800 -0.031 0.000 2.446 27 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 27 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 27 G C 1.944 176.809 174.900 -0.059 0.000 1.168 27 G CA 0.907 45.980 45.100 -0.045 0.000 0.771 27 G HN 0.460 nan 8.290 nan 0.000 0.551 28 R N 0.192 120.655 120.500 -0.062 0.000 2.091 28 R HA -0.038 4.302 4.340 -0.000 0.000 0.238 28 R C 2.615 178.892 176.300 -0.037 0.000 1.136 28 R CA 1.206 57.268 56.100 -0.064 0.000 0.959 28 R CB -0.212 30.057 30.300 -0.051 0.000 0.856 28 R HN 0.200 nan 8.270 nan 0.000 0.437 29 K N 0.555 120.941 120.400 -0.024 0.000 2.057 29 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 29 K C 2.211 178.806 176.600 -0.008 0.000 1.049 29 K CA 1.161 57.441 56.287 -0.012 0.000 0.931 29 K CB -0.416 32.079 32.500 -0.008 0.000 0.714 29 K HN 0.046 nan 8.250 nan 0.000 0.440 30 V N 2.428 122.335 119.914 -0.011 0.000 2.222 30 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 30 V C 2.555 178.650 176.094 0.001 0.000 1.060 30 V CA 1.959 64.257 62.300 -0.004 0.000 1.027 30 V CB -0.755 31.065 31.823 -0.004 0.000 0.644 30 V HN 0.231 nan 8.190 nan 0.000 0.448 31 L N -0.608 120.609 121.223 -0.010 0.000 2.021 31 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 31 L C 2.699 179.584 176.870 0.024 0.000 1.074 31 L CA 2.058 56.903 54.840 0.008 0.000 0.760 31 L CB -0.775 41.269 42.059 -0.025 0.000 0.889 31 L HN 0.314 nan 8.230 nan 0.000 0.433 32 K N -0.022 120.385 120.400 0.011 0.000 2.059 32 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 32 K C 2.295 178.908 176.600 0.021 0.000 1.050 32 K CA 1.836 58.133 56.287 0.017 0.000 0.927 32 K CB -0.067 32.437 32.500 0.008 0.000 0.714 32 K HN 0.348 nan 8.250 nan 0.000 0.447 33 R N -0.195 120.314 120.500 0.016 0.000 2.057 33 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 33 R C 2.468 178.783 176.300 0.024 0.000 1.136 33 R CA 0.949 57.059 56.100 0.016 0.000 0.952 33 R CB -0.273 30.032 30.300 0.009 0.000 0.848 33 R HN 0.168 nan 8.270 nan 0.000 0.430 34 R N 0.571 121.088 120.500 0.029 0.000 2.096 34 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 34 R C 2.410 178.744 176.300 0.056 0.000 1.139 34 R CA 1.454 57.578 56.100 0.040 0.000 0.952 34 R CB -0.349 29.980 30.300 0.049 0.000 0.854 34 R HN 0.229 nan 8.270 nan 0.000 0.436 35 R N 0.613 121.149 120.500 0.059 0.000 2.070 35 R HA -0.179 4.161 4.340 -0.000 0.000 0.233 35 R C 2.406 178.738 176.300 0.054 0.000 1.137 35 R CA 1.565 57.704 56.100 0.065 0.000 0.945 35 R CB -0.281 30.056 30.300 0.063 0.000 0.845 35 R HN 0.333 nan 8.270 nan 0.000 0.430 36 Q N 0.693 120.517 119.800 0.041 0.000 2.291 36 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 36 Q C 1.740 177.760 176.000 0.034 0.000 0.976 36 Q CA 1.395 57.218 55.803 0.033 0.000 0.875 36 Q CB 0.137 28.889 28.738 0.024 0.000 0.927 36 Q HN 0.142 nan 8.270 nan 0.000 0.450 37 K N -1.384 119.038 120.400 0.036 0.000 2.314 37 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 37 K C 0.748 177.379 176.600 0.050 0.000 1.045 37 K CA 0.836 57.142 56.287 0.031 0.000 0.988 37 K CB 0.266 32.776 32.500 0.017 0.000 0.783 37 K HN 0.340 nan 8.250 nan 0.000 0.484 38 G N 1.725 110.571 108.800 0.077 0.000 2.132 38 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.234 38 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.234 38 G C -0.437 174.576 174.900 0.189 0.000 0.989 38 G CA -0.223 44.955 45.100 0.130 0.000 0.676 38 G HN 0.125 nan 8.290 nan 0.000 0.522 39 R N -0.792 119.782 120.500 0.123 0.000 2.638 39 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 39 R C 1.135 177.611 176.300 0.293 0.000 1.006 39 R CA -0.116 56.055 56.100 0.117 0.000 1.088 39 R CB 0.069 30.411 30.300 0.070 0.000 0.950 39 R HN 0.378 nan 8.270 nan 0.000 0.419 40 W N 1.791 123.095 121.300 0.006 0.000 2.584 40 W HA 0.036 4.696 4.660 -0.000 0.000 0.264 40 W C 0.501 177.027 176.519 0.012 0.000 1.264 40 W CA 0.209 57.558 57.345 0.007 0.000 1.306 40 W CB -0.020 29.441 29.460 0.002 0.000 1.110 40 W HN 0.252 nan 8.180 nan 0.000 0.606 41 R N 0.734 121.374 120.500 0.234 0.000 2.494 41 R HA 0.222 4.562 4.340 -0.000 0.000 0.284 41 R C 1.254 177.624 176.300 0.117 0.000 1.525 41 R CA -0.191 56.000 56.100 0.151 0.000 1.460 41 R CB 0.226 30.598 30.300 0.120 0.000 1.134 41 R HN -0.071 nan 8.270 nan 0.000 0.592 42 L N -0.288 121.013 121.223 0.129 0.000 2.151 42 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 42 L C 0.669 177.614 176.870 0.126 0.000 1.084 42 L CA 1.569 56.486 54.840 0.130 0.000 0.764 42 L CB -0.408 41.758 42.059 0.179 0.000 0.891 42 L HN 0.396 nan 8.230 nan 0.000 0.435 43 T N -1.271 113.368 114.554 0.143 0.000 2.893 43 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 43 T C -2.416 172.350 174.700 0.111 0.000 1.027 43 T CA -1.170 61.017 62.100 0.144 0.000 0.988 43 T CB 2.171 71.172 68.868 0.221 0.000 1.043 43 T HN -0.204 nan 8.240 nan 0.000 0.461 44 P HA 0.200 nan 4.420 nan 0.000 0.260 44 P C -1.113 176.247 177.300 0.100 0.000 1.172 44 P CA -0.128 63.017 63.100 0.074 0.000 0.760 44 P CB 0.125 31.878 31.700 0.089 0.000 0.773 45 A N 3.603 126.472 122.820 0.080 0.000 2.409 45 A HA 0.499 4.819 4.320 -0.000 0.000 0.262 45 A C -0.249 177.389 177.584 0.088 0.000 1.113 45 A CA -0.085 51.999 52.037 0.080 0.000 0.790 45 A CB 0.258 19.298 19.000 0.067 0.000 1.046 45 A HN 0.395 nan 8.150 nan 0.000 0.496 46 V N 3.774 123.741 119.914 0.087 0.000 2.851 46 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 46 V C -0.299 175.834 176.094 0.065 0.000 1.129 46 V CA -0.730 61.623 62.300 0.088 0.000 0.932 46 V CB 2.111 33.997 31.823 0.106 0.000 1.024 46 V HN 1.176 nan 8.190 nan 0.000 0.426 47 R N 3.154 123.687 120.500 0.056 0.000 2.774 47 R HA 0.946 5.286 4.340 -0.000 0.000 0.272 47 R C -1.672 174.649 176.300 0.034 0.000 1.000 47 R CA -1.106 55.019 56.100 0.040 0.000 0.906 47 R CB 2.767 33.087 30.300 0.033 0.000 1.227 47 R HN 0.535 nan 8.270 nan 0.000 0.468 48 K N -0.482 119.933 120.400 0.026 0.000 2.578 48 K HA 0.841 5.161 4.320 -0.000 0.000 0.269 48 K C -1.209 175.400 176.600 0.015 0.000 0.941 48 K CA -0.632 55.667 56.287 0.021 0.000 0.847 48 K CB 1.908 34.420 32.500 0.021 0.000 1.397 48 K HN 1.068 nan 8.250 nan 0.000 0.422 49 R N 0.000 120.507 120.500 0.012 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