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 3oas_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.661 123.065 120.400 0.006 0.000 2.441 2 K HA -0.013 4.307 4.320 -0.000 0.000 0.273 2 K C -0.700 175.910 176.600 0.016 0.000 1.090 2 K CA 0.545 56.836 56.287 0.006 0.000 1.158 2 K CB 0.370 32.872 32.500 0.003 0.000 0.847 2 K HN 0.496 nan 8.250 nan 0.000 0.483 3 R N 2.016 122.530 120.500 0.023 0.000 2.500 3 R HA 0.060 4.400 4.340 -0.000 0.000 0.277 3 R C 1.079 177.418 176.300 0.066 0.000 1.026 3 R CA 0.035 56.162 56.100 0.046 0.000 1.058 3 R CB 1.106 31.443 30.300 0.062 0.000 1.078 3 R HN 0.811 nan 8.270 nan 0.000 0.509 4 T N -1.182 113.422 114.554 0.082 0.000 3.139 4 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 4 T C 0.691 175.501 174.700 0.183 0.000 1.164 4 T CA 0.755 62.912 62.100 0.095 0.000 1.075 4 T CB -0.289 68.619 68.868 0.068 0.000 0.904 4 T HN 0.469 nan 8.240 nan 0.000 0.540 5 F N 1.906 121.850 119.950 -0.010 0.000 2.434 5 F HA 0.418 4.945 4.527 0.000 0.000 0.355 5 F C -0.735 175.058 175.800 -0.011 0.000 1.115 5 F CA -1.191 56.801 58.000 -0.014 0.000 1.010 5 F CB 1.145 40.135 39.000 -0.017 0.000 1.234 5 F HN -0.148 nan 8.300 nan 0.000 0.439 6 Q N 7.858 127.511 119.800 -0.246 0.000 2.558 6 Q HA 0.281 4.621 4.340 -0.000 0.000 0.252 6 Q C -2.300 173.480 176.000 -0.366 0.000 1.015 6 Q CA -1.751 53.875 55.803 -0.295 0.000 0.720 6 Q CB 1.487 30.154 28.738 -0.118 0.000 1.215 6 Q HN 0.522 nan 8.270 nan 0.000 0.500 7 P HA 0.096 nan 4.420 nan 0.000 0.267 7 P C -0.625 176.556 177.300 -0.198 0.000 1.200 7 P CA 0.064 62.890 63.100 -0.457 0.000 0.772 7 P CB 0.684 32.114 31.700 -0.450 0.000 0.855 8 S N -0.277 115.356 115.700 -0.112 0.000 2.465 8 S HA 0.047 4.517 4.470 -0.000 0.000 0.186 8 S C 0.239 174.831 174.600 -0.014 0.000 0.839 8 S CA -0.657 57.512 58.200 -0.053 0.000 1.037 8 S CB -0.028 63.148 63.200 -0.041 0.000 1.407 8 S HN 0.234 nan 8.310 nan 0.000 0.396 9 V N 3.505 123.415 119.914 -0.007 0.000 2.392 9 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 9 V C 2.034 178.144 176.094 0.026 0.000 1.059 9 V CA 2.320 64.630 62.300 0.017 0.000 1.051 9 V CB -0.472 31.360 31.823 0.015 0.000 0.658 9 V HN 0.877 nan 8.190 nan 0.000 0.455 10 L N -0.196 121.038 121.223 0.018 0.000 2.042 10 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 10 L C 2.558 179.448 176.870 0.033 0.000 1.076 10 L CA 2.611 57.464 54.840 0.023 0.000 0.749 10 L CB -0.328 41.739 42.059 0.014 0.000 0.893 10 L HN 0.396 nan 8.230 nan 0.000 0.432 11 K N -0.378 120.042 120.400 0.033 0.000 2.044 11 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 11 K C 2.350 178.995 176.600 0.076 0.000 1.045 11 K CA 0.666 56.982 56.287 0.048 0.000 0.951 11 K CB -0.241 32.282 32.500 0.039 0.000 0.738 11 K HN 0.092 nan 8.250 nan 0.000 0.443 12 R N 0.847 121.387 120.500 0.068 0.000 2.153 12 R HA -0.237 4.103 4.340 -0.000 0.000 0.252 12 R C 1.924 178.290 176.300 0.110 0.000 1.158 12 R CA 2.038 58.186 56.100 0.081 0.000 0.975 12 R CB -0.403 29.938 30.300 0.069 0.000 0.871 12 R HN 0.330 nan 8.270 nan 0.000 0.450 13 N N 0.631 119.387 118.700 0.093 0.000 2.251 13 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 13 N C 1.695 177.267 175.510 0.103 0.000 1.019 13 N CA 0.851 53.961 53.050 0.100 0.000 0.862 13 N CB -0.157 38.374 38.487 0.074 0.000 0.992 13 N HN 0.234 nan 8.380 nan 0.000 0.429 14 R N -0.135 120.414 120.500 0.081 0.000 2.241 14 R HA 0.098 4.438 4.340 -0.000 0.000 0.224 14 R C 0.475 176.805 176.300 0.051 0.000 1.101 14 R CA 0.815 56.949 56.100 0.057 0.000 0.995 14 R CB 0.114 30.439 30.300 0.041 0.000 0.870 14 R HN 0.075 nan 8.270 nan 0.000 0.463 15 S N -1.666 114.092 115.700 0.097 0.000 2.730 15 S HA 0.155 4.625 4.470 -0.000 0.000 0.244 15 S C -0.589 173.953 174.600 -0.097 0.000 1.022 15 S CA -0.394 57.828 58.200 0.036 0.000 1.014 15 S CB 0.609 63.861 63.200 0.087 0.000 0.963 15 S HN 0.404 nan 8.310 nan 0.000 0.540 16 H N -0.655 118.431 119.070 0.027 0.000 3.780 16 H HA 0.271 4.827 4.556 -0.000 0.000 0.266 16 H C 1.012 176.370 175.328 0.049 0.000 1.144 16 H CA -0.067 56.001 56.048 0.033 0.000 1.176 16 H CB 0.057 29.842 29.762 0.038 0.000 1.690 16 H HN 0.307 nan 8.280 nan 0.000 0.835 17 G N -0.461 108.424 108.800 0.143 0.000 2.636 17 G HA2 0.080 4.040 3.960 -0.000 0.000 0.246 17 G HA3 0.080 4.040 3.960 -0.000 0.000 0.246 17 G C 0.811 175.792 174.900 0.135 0.000 1.216 17 G CA -0.281 44.902 45.100 0.138 0.000 0.854 17 G HN 0.299 nan 8.290 nan 0.000 0.572 18 F N 0.627 120.594 119.950 0.029 0.000 2.046 18 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 18 F C 2.968 178.774 175.800 0.010 0.000 1.123 18 F CA 1.926 59.937 58.000 0.018 0.000 1.199 18 F CB 0.040 39.050 39.000 0.016 0.000 0.972 18 F HN 0.410 nan 8.300 nan 0.000 0.474 19 R N 0.228 120.699 120.500 -0.048 0.000 2.133 19 R HA -0.236 4.104 4.340 -0.000 0.000 0.247 19 R C 2.229 178.418 176.300 -0.186 0.000 1.151 19 R CA 1.445 57.452 56.100 -0.155 0.000 0.971 19 R CB -0.915 29.384 30.300 -0.001 0.000 0.866 19 R HN 0.466 nan 8.270 nan 0.000 0.447 20 A N 0.476 123.228 122.820 -0.113 0.000 2.072 20 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 20 A C 2.049 179.550 177.584 -0.139 0.000 1.156 20 A CA 0.622 52.597 52.037 -0.102 0.000 0.701 20 A CB -0.158 18.808 19.000 -0.057 0.000 0.816 20 A HN 0.180 nan 8.150 nan 0.000 0.458 21 R N -0.823 119.575 120.500 -0.171 0.000 2.119 21 R HA 0.115 4.455 4.340 -0.000 0.000 0.222 21 R C 1.854 178.021 176.300 -0.222 0.000 1.088 21 R CA 1.376 57.381 56.100 -0.157 0.000 0.984 21 R CB -0.166 30.086 30.300 -0.079 0.000 0.884 21 R HN 0.470 nan 8.270 nan 0.000 0.447 22 M N -0.368 119.000 119.600 -0.387 0.000 2.428 22 M HA 0.271 4.751 4.480 -0.000 0.000 0.239 22 M C -0.397 175.764 176.300 -0.232 0.000 1.121 22 M CA 0.302 55.376 55.300 -0.377 0.000 1.019 22 M CB 0.799 32.971 32.600 -0.714 0.000 1.485 22 M HN 0.115 nan 8.290 nan 0.000 0.484 23 A N 1.337 124.045 122.820 -0.187 0.000 3.175 23 A HA 0.503 4.823 4.320 -0.000 0.000 0.289 23 A C -0.125 177.404 177.584 -0.092 0.000 1.429 23 A CA -0.151 51.815 52.037 -0.119 0.000 1.155 23 A CB -0.299 18.640 19.000 -0.101 0.000 1.169 23 A HN 0.420 nan 8.150 nan 0.000 0.574 24 T N -0.398 114.106 114.554 -0.083 0.000 4.092 24 T HA 0.058 4.408 4.350 -0.000 0.000 0.406 24 T C -0.010 174.657 174.700 -0.054 0.000 0.966 24 T CA -0.397 61.665 62.100 -0.063 0.000 1.018 24 T CB 0.247 69.075 68.868 -0.067 0.000 1.258 24 T HN 0.465 nan 8.240 nan 0.000 0.438 25 K N 3.365 123.741 120.400 -0.040 0.000 2.525 25 K HA 0.181 4.501 4.320 -0.000 0.000 0.192 25 K C 1.400 177.984 176.600 -0.026 0.000 1.029 25 K CA 0.759 57.027 56.287 -0.031 0.000 1.029 25 K CB 0.007 32.493 32.500 -0.024 0.000 0.814 25 K HN 0.618 nan 8.250 nan 0.000 0.503 26 N N -1.587 117.095 118.700 -0.029 0.000 2.273 26 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 26 N C 1.255 176.750 175.510 -0.026 0.000 1.132 26 N CA 0.097 53.133 53.050 -0.024 0.000 0.887 26 N CB 0.622 39.095 38.487 -0.023 0.000 1.048 26 N HN 0.206 nan 8.380 nan 0.000 0.490 27 G N 1.043 109.821 108.800 -0.037 0.000 2.662 27 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.207 27 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.207 27 G C 1.333 176.210 174.900 -0.039 0.000 1.154 27 G CA -0.007 45.068 45.100 -0.041 0.000 0.837 27 G HN 0.175 nan 8.290 nan 0.000 0.580 28 R N 0.565 121.033 120.500 -0.054 0.000 2.133 28 R HA -0.201 4.139 4.340 -0.000 0.000 0.247 28 R C 2.211 178.501 176.300 -0.016 0.000 1.151 28 R CA 2.127 58.197 56.100 -0.051 0.000 0.971 28 R CB -0.632 29.627 30.300 -0.067 0.000 0.866 28 R HN 0.433 nan 8.270 nan 0.000 0.447 29 Q N 0.498 120.289 119.800 -0.015 0.000 2.522 29 Q HA -0.104 4.236 4.340 -0.000 0.000 0.216 29 Q C 1.539 177.542 176.000 0.004 0.000 0.986 29 Q CA 1.200 57.001 55.803 -0.004 0.000 0.901 29 Q CB 0.175 28.909 28.738 -0.007 0.000 0.954 29 Q HN 0.405 nan 8.270 nan 0.000 0.502 30 V N 0.095 120.012 119.914 0.005 0.000 2.649 30 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 30 V C 1.871 177.983 176.094 0.030 0.000 1.054 30 V CA 0.903 63.212 62.300 0.015 0.000 1.073 30 V CB -0.176 31.655 31.823 0.013 0.000 0.699 30 V HN 0.393 nan 8.190 nan 0.000 0.463 31 L N 0.263 121.511 121.223 0.042 0.000 2.642 31 L HA -0.072 4.268 4.340 -0.000 0.000 0.236 31 L C 2.380 179.279 176.870 0.049 0.000 1.169 31 L CA 0.767 55.647 54.840 0.066 0.000 0.851 31 L CB -0.637 41.490 42.059 0.114 0.000 0.968 31 L HN 0.361 nan 8.230 nan 0.000 0.453 32 A N 0.646 123.486 122.820 0.033 0.000 1.835 32 A HA -0.122 4.198 4.320 -0.000 0.000 0.213 32 A C 2.304 179.900 177.584 0.021 0.000 1.210 32 A CA 0.879 52.931 52.037 0.024 0.000 0.605 32 A CB -0.259 18.751 19.000 0.017 0.000 0.860 32 A HN 0.274 nan 8.150 nan 0.000 0.447 33 R N -0.437 120.074 120.500 0.018 0.000 2.193 33 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 33 R C 2.212 178.523 176.300 0.018 0.000 1.110 33 R CA 0.882 56.991 56.100 0.015 0.000 0.988 33 R CB -0.231 30.077 30.300 0.013 0.000 0.871 33 R HN 0.292 nan 8.270 nan 0.000 0.458 34 R N 0.563 121.078 120.500 0.025 0.000 2.066 34 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 34 R C 1.939 178.253 176.300 0.024 0.000 1.131 34 R CA 1.509 57.626 56.100 0.029 0.000 0.955 34 R CB -0.193 30.134 30.300 0.044 0.000 0.851 34 R HN 0.228 nan 8.270 nan 0.000 0.432 35 R N -0.329 120.186 120.500 0.026 0.000 2.240 35 R HA 0.131 4.471 4.340 -0.000 0.000 0.203 35 R C 1.967 178.275 176.300 0.014 0.000 1.011 35 R CA 0.680 56.791 56.100 0.020 0.000 1.007 35 R CB 0.046 30.360 30.300 0.024 0.000 0.911 35 R HN 0.130 nan 8.270 nan 0.000 0.468 36 A N 0.797 123.625 122.820 0.014 0.000 2.066 36 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 36 A C 1.739 179.328 177.584 0.008 0.000 1.157 36 A CA 1.071 53.114 52.037 0.010 0.000 0.670 36 A CB -0.015 18.990 19.000 0.010 0.000 0.804 36 A HN 0.094 nan 8.150 nan 0.000 0.453 37 K N -1.542 118.863 120.400 0.009 0.000 2.374 37 K HA 0.242 4.562 4.320 -0.000 0.000 0.196 37 K C 1.447 178.051 176.600 0.005 0.000 1.023 37 K CA 0.501 56.792 56.287 0.007 0.000 1.103 37 K CB -0.004 32.501 32.500 0.008 0.000 0.848 37 K HN 0.518 nan 8.250 nan 0.000 0.528 38 G N 1.989 110.793 108.800 0.006 0.000 4.430 38 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.332 38 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.332 38 G C -0.240 174.662 174.900 0.003 0.000 1.338 38 G CA 0.617 45.719 45.100 0.003 0.000 1.024 38 G HN 0.407 nan 8.290 nan 0.000 0.750 39 R N -0.755 119.746 120.500 0.002 0.000 1.282 39 R HA 0.130 4.470 4.340 -0.000 0.000 0.415 39 R C 1.307 177.605 176.300 -0.003 0.000 1.333 39 R CA 1.786 57.886 56.100 0.001 0.000 1.160 39 R CB -1.128 29.176 30.300 0.006 0.000 3.395 39 R HN 2.189 nan 8.270 nan 0.000 0.494 40 A N 5.681 128.498 122.820 -0.005 0.000 1.844 40 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 40 A C 0.435 178.011 177.584 -0.013 0.000 1.217 40 A CA 1.824 53.855 52.037 -0.009 0.000 0.644 40 A CB -0.228 18.767 19.000 -0.008 0.000 0.850 40 A HN 0.680 nan 8.150 nan 0.000 0.456 41 R N -0.005 120.489 120.500 -0.010 0.000 2.272 41 R HA 0.297 4.637 4.340 -0.000 0.000 0.334 41 R C 0.392 176.690 176.300 -0.003 0.000 1.117 41 R CA -0.380 55.713 56.100 -0.011 0.000 0.966 41 R CB 0.393 30.689 30.300 -0.006 0.000 1.049 41 R HN 0.407 nan 8.270 nan 0.000 0.477 42 L N 1.931 123.149 121.223 -0.009 0.000 2.456 42 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 42 L C 1.214 178.108 176.870 0.040 0.000 1.148 42 L CA 1.885 56.731 54.840 0.011 0.000 0.825 42 L CB 0.215 42.275 42.059 0.002 0.000 0.937 42 L HN 0.724 nan 8.230 nan 0.000 0.450 43 T N -2.711 111.866 114.554 0.038 0.000 3.824 43 T HA 0.021 4.371 4.350 -0.000 0.000 0.308 43 T C 0.327 175.065 174.700 0.063 0.000 0.879 43 T CA 0.515 62.661 62.100 0.075 0.000 0.882 43 T CB -0.573 68.381 68.868 0.144 0.000 1.185 43 T HN 0.295 nan 8.240 nan 0.000 0.730 44 V N 1.765 121.698 119.914 0.031 0.000 4.842 44 V HA -0.250 3.870 4.120 -0.000 0.000 0.241 44 V C 0.977 177.096 176.094 0.041 0.000 0.638 44 V CA 1.563 63.878 62.300 0.025 0.000 0.729 44 V CB -3.386 28.450 31.823 0.022 0.000 0.619 44 V HN 0.770 nan 8.190 nan 0.000 0.925 45 S N -2.760 112.970 115.700 0.050 0.000 2.720 45 S HA 0.331 4.801 4.470 -0.000 0.000 0.222 45 S C 0.514 175.142 174.600 0.047 0.000 0.958 45 S CA 0.333 58.577 58.200 0.073 0.000 0.943 45 S CB 0.211 63.483 63.200 0.120 0.000 0.779 45 S HN 0.830 nan 8.310 nan 0.000 0.526 46 K N 0.000 120.416 120.400 0.026 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.297 56.287 0.016 0.000 0.838 46 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543