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 2r5d_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 1.702 121.302 119.600 -0.000 0.000 2.117 2 M HA -0.084 4.397 4.480 0.003 0.000 0.262 2 M C 2.084 178.384 176.300 -0.000 0.000 1.065 2 M CA 1.669 56.969 55.300 -0.000 0.000 1.114 2 M CB -1.008 31.591 32.600 -0.000 0.000 1.361 2 M HN 0.108 nan 8.290 nan 0.000 0.408 3 K N 0.320 120.720 120.400 -0.000 0.000 2.097 3 K HA -0.189 4.132 4.320 0.003 0.000 0.206 3 K C 1.973 178.572 176.600 -0.000 0.000 1.049 3 K CA 1.366 57.653 56.287 -0.000 0.000 0.933 3 K CB 0.007 32.507 32.500 -0.000 0.000 0.717 3 K HN 0.414 nan 8.250 nan 0.000 0.442 4 Q N 0.331 120.131 119.800 -0.000 0.000 2.096 4 Q HA -0.164 4.178 4.340 0.003 0.000 0.204 4 Q C 2.164 178.164 176.000 -0.000 0.000 0.982 4 Q CA 1.829 57.632 55.803 -0.000 0.000 0.850 4 Q CB -0.123 28.615 28.738 -0.000 0.000 0.901 4 Q HN 0.403 nan 8.270 nan 0.000 0.422 5 I N 0.497 121.067 120.570 -0.000 0.000 2.202 5 I HA -0.248 3.924 4.170 0.003 0.000 0.242 5 I C 2.020 178.137 176.117 -0.000 0.000 1.091 5 I CA 1.160 62.460 61.300 -0.000 0.000 1.368 5 I CB -0.222 37.778 38.000 -0.000 0.000 1.058 5 I HN 0.187 nan 8.210 nan 0.000 0.410 6 E N 0.891 121.091 120.200 -0.000 0.000 2.097 6 E HA -0.260 4.092 4.350 0.003 0.000 0.196 6 E C 1.721 178.321 176.600 -0.000 0.000 1.000 6 E CA 1.623 58.023 56.400 -0.000 0.000 0.804 6 E CB -0.102 29.598 29.700 -0.000 0.000 0.740 6 E HN 0.444 nan 8.360 nan 0.000 0.454 7 D N 0.257 120.657 120.400 -0.000 0.000 2.117 7 D HA -0.162 4.479 4.640 0.003 0.000 0.197 7 D C 1.834 178.134 176.300 -0.000 0.000 0.987 7 D CA 1.108 55.108 54.000 -0.000 0.000 0.829 7 D CB -0.141 40.659 40.800 -0.000 0.000 0.961 7 D HN 0.016 nan 8.370 nan 0.000 0.460 8 K N 0.874 121.274 120.400 -0.000 0.000 2.026 8 K HA -0.073 4.248 4.320 0.003 0.000 0.208 8 K C 2.097 178.697 176.600 -0.000 0.000 1.048 8 K CA 0.914 57.200 56.287 -0.000 0.000 0.929 8 K CB -0.386 32.114 32.500 -0.000 0.000 0.713 8 K HN 0.077 nan 8.250 nan 0.000 0.439 9 I N 1.030 121.600 120.570 -0.000 0.000 2.163 9 I HA -0.275 3.897 4.170 0.003 0.000 0.243 9 I C 2.357 178.474 176.117 -0.000 0.000 1.085 9 I CA 1.344 62.644 61.300 -0.000 0.000 1.347 9 I CB -0.386 37.614 38.000 -0.000 0.000 1.044 9 I HN 0.342 nan 8.210 nan 0.000 0.408 10 E N 0.871 121.071 120.200 -0.000 0.000 2.070 10 E HA -0.260 4.092 4.350 0.003 0.000 0.197 10 E C 2.043 178.642 176.600 -0.000 0.000 1.004 10 E CA 1.530 57.930 56.400 -0.000 0.000 0.805 10 E CB -0.221 29.478 29.700 -0.000 0.000 0.744 10 E HN 0.585 nan 8.360 nan 0.000 0.451 11 E N 0.366 120.566 120.200 -0.000 0.000 2.058 11 E HA -0.170 4.182 4.350 0.003 0.000 0.194 11 E C 2.312 178.912 176.600 -0.000 0.000 0.997 11 E CA 0.871 57.271 56.400 -0.000 0.000 0.801 11 E CB -0.183 29.517 29.700 -0.000 0.000 0.746 11 E HN 0.263 nan 8.360 nan 0.000 0.450 12 I N 1.207 121.777 120.570 -0.000 0.000 2.179 12 I HA -0.275 3.897 4.170 0.003 0.000 0.242 12 I C 2.324 178.441 176.117 -0.000 0.000 1.088 12 I CA 1.308 62.608 61.300 -0.000 0.000 1.357 12 I CB -0.243 37.757 38.000 0.000 0.000 1.051 12 I HN 0.101 nan 8.210 nan 0.000 0.409 13 E N 0.079 120.279 120.200 -0.000 0.000 2.085 13 E HA -0.244 4.108 4.350 0.003 0.000 0.194 13 E C 2.280 178.880 176.600 -0.000 0.000 0.994 13 E CA 1.624 58.024 56.400 -0.000 0.000 0.801 13 E CB -0.135 29.565 29.700 -0.000 0.000 0.743 13 E HN 0.312 nan 8.360 nan 0.000 0.453 14 S N 0.248 115.947 115.700 -0.001 0.000 2.368 14 S HA -0.160 4.311 4.470 0.003 0.000 0.225 14 S C 1.909 176.509 174.600 -0.001 0.000 1.030 14 S CA 1.090 59.290 58.200 -0.001 0.000 0.999 14 S CB 0.027 63.227 63.200 -0.001 0.000 0.844 14 S HN 0.000 nan 8.310 nan 0.000 0.459 15 K N 1.139 121.539 120.400 -0.000 0.000 2.097 15 K HA -0.014 4.307 4.320 0.003 0.000 0.205 15 K C 2.297 178.897 176.600 -0.000 0.000 1.050 15 K CA 1.277 57.564 56.287 -0.000 0.000 0.938 15 K CB -0.667 31.833 32.500 -0.000 0.000 0.718 15 K HN 0.569 nan 8.250 nan 0.000 0.442 16 Q N 0.664 120.464 119.800 -0.000 0.000 2.124 16 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 16 Q C 1.805 177.805 176.000 -0.000 0.000 0.977 16 Q CA 1.555 57.358 55.803 -0.000 0.000 0.850 16 Q CB 0.146 28.884 28.738 -0.000 0.000 0.901 16 Q HN 0.175 nan 8.270 nan 0.000 0.429 17 K N 0.141 120.540 120.400 -0.001 0.000 2.057 17 K HA -0.151 4.171 4.320 0.003 0.000 0.207 17 K C 2.079 178.678 176.600 -0.001 0.000 1.049 17 K CA 1.448 57.734 56.287 -0.001 0.000 0.931 17 K CB 0.021 32.521 32.500 -0.001 0.000 0.714 17 K HN 0.144 nan 8.250 nan 0.000 0.440 18 K N 0.705 121.105 120.400 -0.001 0.000 2.057 18 K HA -0.101 4.221 4.320 0.003 0.000 0.207 18 K C 2.138 178.738 176.600 -0.001 0.000 1.049 18 K CA 1.239 57.525 56.287 -0.001 0.000 0.931 18 K CB -0.188 32.312 32.500 -0.001 0.000 0.714 18 K HN 0.104 nan 8.250 nan 0.000 0.440 19 I N 1.514 122.084 120.570 -0.000 0.000 2.208 19 I HA -0.289 3.883 4.170 0.003 0.000 0.245 19 I C 2.121 178.238 176.117 0.000 0.000 1.097 19 I CA 1.472 62.772 61.300 0.000 0.000 1.363 19 I CB -0.260 37.740 38.000 0.000 0.000 1.051 19 I HN 0.218 nan 8.210 nan 0.000 0.413 20 E N 0.630 120.830 120.200 -0.000 0.000 2.077 20 E HA -0.215 4.137 4.350 0.003 0.000 0.193 20 E C 1.913 178.512 176.600 -0.001 0.000 0.989 20 E CA 1.169 57.569 56.400 -0.000 0.000 0.800 20 E CB -0.142 29.558 29.700 -0.000 0.000 0.746 20 E HN 0.454 nan 8.360 nan 0.000 0.452 21 N N 0.995 119.695 118.700 -0.001 0.000 2.084 21 N HA -0.158 4.583 4.740 0.003 0.000 0.190 21 N C 1.609 177.117 175.510 -0.002 0.000 1.030 21 N CA 1.006 54.054 53.050 -0.002 0.000 0.849 21 N CB -0.173 38.313 38.487 -0.003 0.000 1.012 21 N HN 0.259 nan 8.380 nan 0.000 0.423 22 E N 0.364 120.564 120.200 -0.001 0.000 2.058 22 E HA -0.132 4.219 4.350 0.003 0.000 0.194 22 E C 1.877 178.478 176.600 0.000 0.000 0.997 22 E CA 0.626 57.025 56.400 -0.001 0.000 0.801 22 E CB -0.021 29.679 29.700 -0.000 0.000 0.746 22 E HN 0.223 nan 8.360 nan 0.000 0.450 23 I N 1.121 121.691 120.570 0.001 0.000 2.163 23 I HA -0.275 3.896 4.170 0.003 0.000 0.243 23 I C 2.538 178.656 176.117 0.001 0.000 1.085 23 I CA 1.298 62.599 61.300 0.001 0.000 1.347 23 I CB -1.422 36.579 38.000 0.002 0.000 1.044 23 I HN 0.044 nan 8.210 nan 0.000 0.408 24 A N 0.790 123.610 122.820 -0.000 0.000 1.908 24 A HA -0.220 4.102 4.320 0.003 0.000 0.218 24 A C 2.459 180.041 177.584 -0.002 0.000 1.181 24 A CA 1.489 53.525 52.037 -0.001 0.000 0.627 24 A CB -0.584 18.414 19.000 -0.003 0.000 0.818 24 A HN 0.363 nan 8.150 nan 0.000 0.445 25 R N -0.707 119.791 120.500 -0.003 0.000 2.081 25 R HA -0.048 4.294 4.340 0.003 0.000 0.235 25 R C 2.026 178.325 176.300 -0.001 0.000 1.131 25 R CA 1.546 57.643 56.100 -0.004 0.000 0.960 25 R CB -0.522 29.775 30.300 -0.004 0.000 0.856 25 R HN 0.571 nan 8.270 nan 0.000 0.436 26 I N 1.117 121.687 120.570 0.001 0.000 2.179 26 I HA -0.295 3.877 4.170 0.003 0.000 0.242 26 I C 2.196 178.317 176.117 0.006 0.000 1.088 26 I CA 1.512 62.814 61.300 0.004 0.000 1.357 26 I CB -0.172 37.831 38.000 0.005 0.000 1.051 26 I HN 0.116 nan 8.210 nan 0.000 0.409 27 K N 0.632 121.035 120.400 0.005 0.000 2.063 27 K HA -0.245 4.076 4.320 0.003 0.000 0.208 27 K C 2.171 178.775 176.600 0.008 0.000 1.048 27 K CA 1.431 57.723 56.287 0.008 0.000 0.928 27 K CB -0.173 32.331 32.500 0.006 0.000 0.713 27 K HN 0.191 nan 8.250 nan 0.000 0.442 28 K N 0.980 121.380 120.400 0.001 0.000 2.026 28 K HA -0.180 4.142 4.320 0.003 0.000 0.208 28 K C 2.148 178.747 176.600 -0.002 0.000 1.048 28 K CA 1.210 57.494 56.287 -0.005 0.000 0.929 28 K CB -0.109 32.383 32.500 -0.013 0.000 0.713 28 K HN 0.017 nan 8.250 nan 0.000 0.439 29 L N 1.262 122.486 121.223 0.002 0.000 2.056 29 L HA -0.099 4.242 4.340 0.003 0.000 0.207 29 L C 2.081 178.964 176.870 0.022 0.000 1.078 29 L CA 1.269 56.114 54.840 0.007 0.000 0.749 29 L CB -0.630 41.433 42.059 0.006 0.000 0.901 29 L HN 0.261 nan 8.230 nan 0.000 0.433 30 L N -0.492 120.744 121.223 0.022 0.000 2.042 30 L HA -0.206 4.136 4.340 0.003 0.000 0.210 30 L C 2.464 179.362 176.870 0.045 0.000 1.076 30 L CA 1.766 56.624 54.840 0.031 0.000 0.749 30 L CB -0.915 41.158 42.059 0.024 0.000 0.893 30 L HN 0.381 nan 8.230 nan 0.000 0.432 31 Q N -0.492 119.333 119.800 0.042 0.000 2.124 31 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 31 Q C 2.386 178.446 176.000 0.099 0.000 0.977 31 Q CA 1.745 57.585 55.803 0.061 0.000 0.850 31 Q CB -0.439 28.324 28.738 0.042 0.000 0.901 31 Q HN 0.547 nan 8.270 nan 0.000 0.429 32 L N 0.631 121.892 121.223 0.064 0.000 2.012 32 L HA -0.229 4.113 4.340 0.003 0.000 0.210 32 L C 2.693 179.670 176.870 0.178 0.000 1.073 32 L CA 1.916 56.806 54.840 0.084 0.000 0.748 32 L CB -0.990 41.077 42.059 0.012 0.000 0.891 32 L HN 0.358 nan 8.230 nan 0.000 0.431 33 T N -3.458 111.168 114.554 0.119 0.000 2.821 33 T HA -0.119 4.233 4.350 0.003 0.000 0.267 33 T C 1.814 176.584 174.700 0.117 0.000 1.046 33 T CA 1.170 63.337 62.100 0.112 0.000 1.139 33 T CB -0.731 68.177 68.868 0.066 0.000 0.871 33 T HN 0.080 nan 8.240 nan 0.000 0.454 34 V N 0.133 120.115 119.914 0.113 0.000 2.255 34 V HA -0.139 3.983 4.120 0.003 0.000 0.247 34 V C 2.235 178.401 176.094 0.120 0.000 1.051 34 V CA 2.022 64.379 62.300 0.094 0.000 1.018 34 V CB -1.048 30.824 31.823 0.082 0.000 0.641 34 V HN 0.726 nan 8.190 nan 0.000 0.445 35 W N 1.205 122.505 121.300 -0.000 0.000 2.335 35 W HA -0.151 4.510 4.660 -0.000 0.000 0.311 35 W C 2.330 178.849 176.519 -0.000 0.000 1.213 35 W CA 2.092 59.437 57.345 -0.000 0.000 1.274 35 W CB -0.657 28.803 29.460 -0.000 0.000 1.148 35 W HN 0.251 nan 8.180 nan 0.000 0.498 36 G N 0.402 109.392 108.800 0.317 0.000 2.402 36 G HA2 -0.267 3.695 3.960 0.003 0.000 0.216 36 G HA3 -0.267 3.695 3.960 0.003 0.000 0.216 36 G C 1.460 176.316 174.900 -0.073 0.000 1.162 36 G CA 1.342 46.525 45.100 0.139 0.000 0.777 36 G HN 0.352 nan 8.290 nan 0.000 0.539 37 I N 0.321 120.871 120.570 -0.033 0.000 2.226 37 I HA -0.143 4.029 4.170 0.003 0.000 0.245 37 I C 2.700 178.741 176.117 -0.126 0.000 1.100 37 I CA 1.347 62.612 61.300 -0.059 0.000 1.374 37 I CB -0.147 37.840 38.000 -0.022 0.000 1.057 37 I HN 0.115 nan 8.210 nan 0.000 0.413 38 K N 0.477 120.772 120.400 -0.176 0.000 2.063 38 K HA -0.295 4.027 4.320 0.003 0.000 0.208 38 K C 2.240 178.650 176.600 -0.316 0.000 1.048 38 K CA 1.800 57.951 56.287 -0.226 0.000 0.928 38 K CB -0.030 32.320 32.500 -0.251 0.000 0.713 38 K HN 0.117 nan 8.250 nan 0.000 0.442 39 Q N 0.924 120.419 119.800 -0.509 0.000 2.046 39 Q HA -0.074 4.268 4.340 0.003 0.000 0.200 39 Q C 1.981 177.813 176.000 -0.280 0.000 0.975 39 Q CA 1.414 56.891 55.803 -0.543 0.000 0.836 39 Q CB -0.180 27.993 28.738 -0.942 0.000 0.896 39 Q HN 0.347 nan 8.270 nan 0.000 0.428 40 L N 0.219 121.318 121.223 -0.207 0.000 1.989 40 L HA -0.260 4.082 4.340 0.003 0.000 0.211 40 L C 2.746 179.558 176.870 -0.098 0.000 1.071 40 L CA 2.084 56.856 54.840 -0.113 0.000 0.749 40 L CB -0.650 41.365 42.059 -0.073 0.000 0.890 40 L HN 0.451 nan 8.230 nan 0.000 0.431 41 Q N -0.166 119.573 119.800 -0.103 0.000 2.124 41 Q HA -0.222 4.119 4.340 0.003 0.000 0.202 41 Q C 2.230 178.181 176.000 -0.081 0.000 0.977 41 Q CA 1.615 57.370 55.803 -0.079 0.000 0.850 41 Q CB -0.028 28.667 28.738 -0.072 0.000 0.901 41 Q HN 0.529 nan 8.270 nan 0.000 0.429 42 A N 1.102 123.857 122.820 -0.109 0.000 1.908 42 A HA -0.173 4.148 4.320 0.003 0.000 0.218 42 A C 2.054 179.592 177.584 -0.077 0.000 1.181 42 A CA 1.252 53.230 52.037 -0.098 0.000 0.627 42 A CB -0.398 18.521 19.000 -0.134 0.000 0.818 42 A HN 0.240 nan 8.150 nan 0.000 0.445 43 R N -0.506 119.945 120.500 -0.081 0.000 2.148 43 R HA 0.084 4.426 4.340 0.003 0.000 0.223 43 R C 1.870 178.145 176.300 -0.042 0.000 1.088 43 R CA 1.037 57.103 56.100 -0.057 0.000 0.985 43 R CB -0.692 29.575 30.300 -0.056 0.000 0.880 43 R HN 0.679 nan 8.270 nan 0.000 0.451 44 I N 0.333 120.876 120.570 -0.044 0.000 2.235 44 I HA -0.113 4.059 4.170 0.003 0.000 0.241 44 I C 1.341 177.440 176.117 -0.030 0.000 1.085 44 I CA 0.579 61.859 61.300 -0.033 0.000 1.378 44 I CB -0.090 37.890 38.000 -0.033 0.000 1.076 44 I HN -0.063 nan 8.210 nan 0.000 0.415 45 L N 0.000 121.202 121.223 -0.035 0.000 2.949 45 L HA 0.000 4.342 4.340 0.003 0.000 0.249 45 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 45 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502