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 2aw7_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.552 176.600 -0.080 0.000 1.382 19 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 19 E CB 0.000 29.611 29.700 -0.149 0.000 0.812 20 I N 3.256 123.754 120.570 -0.119 0.000 2.906 20 I HA 0.089 4.259 4.170 0.000 0.000 0.312 20 I C -1.136 174.941 176.117 -0.068 0.000 1.169 20 I CA 1.001 62.250 61.300 -0.085 0.000 2.267 20 I CB -0.540 37.398 38.000 -0.103 0.000 1.624 20 I HN 0.203 nan 8.210 nan 0.000 1.067 21 D N 4.137 124.507 120.400 -0.051 0.000 2.383 21 D HA -0.079 4.561 4.640 0.000 0.000 0.186 21 D C -0.075 176.167 176.300 -0.096 0.000 1.030 21 D CA -0.397 53.525 54.000 -0.131 0.000 0.880 21 D CB 0.326 41.016 40.800 -0.185 0.000 3.531 21 D HN 0.330 nan 8.370 nan 0.000 0.473 22 Y N 3.209 123.513 120.300 0.007 0.000 2.395 22 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 22 Y C 2.187 178.098 175.900 0.018 0.000 1.123 22 Y CA 1.232 59.342 58.100 0.016 0.000 1.227 22 Y CB -0.344 38.132 38.460 0.027 0.000 1.012 22 Y HN 0.268 nan 8.280 nan 0.000 0.552 23 K N 0.674 120.829 120.400 -0.407 0.000 2.280 23 K HA -0.194 4.126 4.320 0.000 0.000 0.202 23 K C 0.657 177.212 176.600 -0.076 0.000 1.047 23 K CA 1.843 58.019 56.287 -0.185 0.000 0.942 23 K CB -0.385 31.939 32.500 -0.294 0.000 0.739 23 K HN 0.227 nan 8.250 nan 0.000 0.457 24 D N 0.928 121.278 120.400 -0.083 0.000 3.032 24 D HA -0.018 4.622 4.640 0.000 0.000 0.241 24 D C 0.956 177.263 176.300 0.010 0.000 1.196 24 D CA -0.276 53.703 54.000 -0.034 0.000 0.927 24 D CB -0.340 40.436 40.800 -0.041 0.000 1.129 24 D HN 0.371 nan 8.370 nan 0.000 0.458 25 I N 0.574 121.159 120.570 0.026 0.000 2.185 25 I HA -0.301 3.869 4.170 0.000 0.000 0.246 25 I C 1.897 178.033 176.117 0.031 0.000 1.088 25 I CA 2.052 63.377 61.300 0.042 0.000 1.347 25 I CB -0.369 37.658 38.000 0.045 0.000 1.041 25 I HN 0.102 nan 8.210 nan 0.000 0.415 26 A N -0.179 122.651 122.820 0.017 0.000 1.892 26 A HA -0.245 4.075 4.320 0.000 0.000 0.218 26 A C 2.370 179.959 177.584 0.009 0.000 1.188 26 A CA 2.776 54.818 52.037 0.007 0.000 0.631 26 A CB -1.625 17.375 19.000 -0.000 0.000 0.822 26 A HN 0.573 nan 8.150 nan 0.000 0.447 27 T N 0.387 114.955 114.554 0.023 0.000 2.904 27 T HA 0.011 4.361 4.350 0.000 0.000 0.267 27 T C 1.733 176.491 174.700 0.096 0.000 1.059 27 T CA 1.258 63.386 62.100 0.046 0.000 1.137 27 T CB -0.321 68.585 68.868 0.064 0.000 0.879 27 T HN 0.391 nan 8.240 nan 0.000 0.467 28 L N 0.716 122.004 121.223 0.108 0.000 2.141 28 L HA -0.014 4.326 4.340 0.000 0.000 0.209 28 L C 2.407 179.334 176.870 0.096 0.000 1.094 28 L CA 1.074 56.011 54.840 0.162 0.000 0.763 28 L CB -0.634 41.493 42.059 0.113 0.000 0.908 28 L HN 0.206 nan 8.230 nan 0.000 0.437 29 K N 0.536 120.955 120.400 0.031 0.000 2.442 29 K HA -0.173 4.147 4.320 0.000 0.000 0.200 29 K C 1.448 178.013 176.600 -0.058 0.000 1.045 29 K CA 1.219 57.503 56.287 -0.005 0.000 0.937 29 K CB -0.362 32.131 32.500 -0.012 0.000 0.757 29 K HN 0.420 nan 8.250 nan 0.000 0.474 30 N N 0.153 118.775 118.700 -0.130 0.000 2.207 30 N HA -0.087 4.653 4.740 0.000 0.000 0.182 30 N C 0.378 175.644 175.510 -0.407 0.000 1.020 30 N CA 0.990 53.834 53.050 -0.344 0.000 0.858 30 N CB -0.061 38.067 38.487 -0.598 0.000 0.991 30 N HN 0.230 nan 8.380 nan 0.000 0.427 31 Y N 0.498 120.797 120.300 -0.002 0.000 2.933 31 Y HA 0.467 5.017 4.550 -0.000 0.000 0.380 31 Y C -0.367 175.531 175.900 -0.004 0.000 1.056 31 Y CA -0.238 57.862 58.100 -0.000 0.000 1.704 31 Y CB -0.223 38.239 38.460 0.003 0.000 1.558 31 Y HN -0.115 nan 8.280 nan 0.000 0.501 32 I N 0.097 120.704 120.570 0.063 0.000 2.531 32 I HA 0.095 4.265 4.170 0.000 0.000 0.283 32 I C 0.177 176.302 176.117 0.013 0.000 1.083 32 I CA -0.591 60.733 61.300 0.040 0.000 1.071 32 I CB 1.716 39.734 38.000 0.030 0.000 1.210 32 I HN 0.018 nan 8.210 nan 0.000 0.450 33 T N 3.050 117.614 114.554 0.017 0.000 2.856 33 T HA -0.024 4.326 4.350 0.000 0.000 0.329 33 T C 1.364 176.067 174.700 0.005 0.000 1.094 33 T CA 0.481 62.586 62.100 0.008 0.000 1.112 33 T CB 0.612 69.487 68.868 0.013 0.000 1.009 33 T HN 0.679 nan 8.240 nan 0.000 0.550 34 E N 1.522 121.723 120.200 0.002 0.000 2.147 34 E HA -0.164 4.186 4.350 0.000 0.000 0.199 34 E C 2.374 178.979 176.600 0.008 0.000 1.005 34 E CA 1.948 58.350 56.400 0.002 0.000 0.810 34 E CB -0.153 29.548 29.700 0.001 0.000 0.736 34 E HN 0.611 nan 8.360 nan 0.000 0.460 35 S N -1.101 114.606 115.700 0.012 0.000 2.343 35 S HA -0.029 4.441 4.470 0.000 0.000 0.219 35 S C 1.847 176.460 174.600 0.022 0.000 1.033 35 S CA 1.184 59.395 58.200 0.018 0.000 1.014 35 S CB -0.174 63.037 63.200 0.018 0.000 0.915 35 S HN 0.548 nan 8.310 nan 0.000 0.435 36 G N 1.071 109.881 108.800 0.016 0.000 3.578 36 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 36 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 36 G C 0.094 174.989 174.900 -0.008 0.000 0.933 36 G CA -0.050 45.056 45.100 0.010 0.000 0.847 36 G HN 0.594 nan 8.290 nan 0.000 0.612 37 K N 0.731 121.131 120.400 0.000 0.000 2.273 37 K HA 0.677 4.997 4.320 0.000 0.000 0.240 37 K C 0.364 176.968 176.600 0.007 0.000 1.056 37 K CA -0.363 55.921 56.287 -0.006 0.000 0.910 37 K CB 1.330 33.833 32.500 0.006 0.000 1.196 37 K HN 0.639 nan 8.250 nan 0.000 0.509 38 I N -0.706 119.871 120.570 0.013 0.000 2.498 38 I HA 0.264 4.434 4.170 0.000 0.000 0.301 38 I C -0.775 175.375 176.117 0.055 0.000 0.984 38 I CA -1.178 60.148 61.300 0.042 0.000 1.204 38 I CB 1.844 39.864 38.000 0.033 0.000 1.362 38 I HN 0.311 nan 8.210 nan 0.000 0.471 39 V N 6.650 126.620 119.914 0.093 0.000 2.530 39 V HA 0.295 4.415 4.120 0.000 0.000 0.282 39 V C -1.827 174.319 176.094 0.088 0.000 1.048 39 V CA -1.152 61.202 62.300 0.090 0.000 0.997 39 V CB 0.226 32.116 31.823 0.111 0.000 0.987 39 V HN 0.748 nan 8.190 nan 0.000 0.477 40 P HA 0.024 nan 4.420 nan 0.000 0.272 40 P C 0.835 178.170 177.300 0.059 0.000 1.243 40 P CA 0.121 63.249 63.100 0.047 0.000 0.803 40 P CB 0.335 32.056 31.700 0.035 0.000 0.974 41 S N -0.821 114.904 115.700 0.041 0.000 2.528 41 S HA 0.013 4.483 4.470 0.000 0.000 0.219 41 S C 1.322 175.949 174.600 0.045 0.000 0.985 41 S CA 0.261 58.487 58.200 0.043 0.000 0.914 41 S CB -0.401 62.812 63.200 0.023 0.000 0.776 41 S HN 0.300 nan 8.310 nan 0.000 0.526 42 R N 1.210 121.733 120.500 0.038 0.000 2.064 42 R HA 0.326 4.666 4.340 0.000 0.000 0.221 42 R C 1.924 178.247 176.300 0.039 0.000 1.136 42 R CA 0.703 56.822 56.100 0.033 0.000 0.980 42 R CB -0.659 29.655 30.300 0.024 0.000 0.876 42 R HN 0.238 nan 8.270 nan 0.000 0.437 43 I N 1.915 122.509 120.570 0.041 0.000 2.194 43 I HA -0.258 3.912 4.170 0.000 0.000 0.246 43 I C 2.268 178.414 176.117 0.048 0.000 1.093 43 I CA 2.280 63.604 61.300 0.039 0.000 1.355 43 I CB -1.634 36.389 38.000 0.038 0.000 1.046 43 I HN 0.391 nan 8.210 nan 0.000 0.413 44 T N -2.323 112.277 114.554 0.077 0.000 3.037 44 T HA 0.298 4.648 4.350 0.000 0.000 0.251 44 T C 1.654 176.412 174.700 0.097 0.000 1.079 44 T CA 0.662 62.825 62.100 0.105 0.000 1.067 44 T CB 0.210 69.208 68.868 0.216 0.000 0.948 44 T HN 0.506 nan 8.240 nan 0.000 0.496 45 G N 2.241 111.085 108.800 0.074 0.000 2.175 45 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 45 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 45 G C 0.359 175.301 174.900 0.069 0.000 0.979 45 G CA 0.731 45.867 45.100 0.059 0.000 0.663 45 G HN 1.181 nan 8.290 nan 0.000 0.533 46 T N -1.335 113.275 114.554 0.093 0.000 2.795 46 T HA 0.527 4.877 4.350 0.000 0.000 0.314 46 T C 0.941 175.676 174.700 0.057 0.000 1.069 46 T CA -0.242 61.913 62.100 0.093 0.000 1.071 46 T CB 1.434 70.353 68.868 0.085 0.000 0.988 46 T HN 0.400 nan 8.240 nan 0.000 0.543 47 R N 0.348 120.887 120.500 0.066 0.000 2.801 47 R HA 0.395 4.735 4.340 0.000 0.000 0.273 47 R C 1.577 177.873 176.300 -0.006 0.000 1.080 47 R CA 0.247 56.352 56.100 0.008 0.000 1.197 47 R CB 0.070 30.337 30.300 -0.055 0.000 1.109 47 R HN 0.907 nan 8.270 nan 0.000 0.535 48 A N 1.354 124.145 122.820 -0.048 0.000 1.859 48 A HA -0.082 4.238 4.320 0.000 0.000 0.212 48 A C 1.999 179.555 177.584 -0.047 0.000 1.238 48 A CA 1.162 53.176 52.037 -0.038 0.000 0.613 48 A CB -0.454 18.521 19.000 -0.042 0.000 0.904 48 A HN 0.778 nan 8.150 nan 0.000 0.457 49 K N -1.220 119.111 120.400 -0.116 0.000 2.144 49 K HA -0.237 4.083 4.320 0.000 0.000 0.209 49 K C 1.710 178.302 176.600 -0.013 0.000 1.047 49 K CA 2.173 58.383 56.287 -0.128 0.000 0.927 49 K CB -0.362 31.975 32.500 -0.273 0.000 0.716 49 K HN 0.722 nan 8.250 nan 0.000 0.454 50 Y N -0.561 119.713 120.300 -0.044 0.000 2.347 50 Y HA -0.127 4.423 4.550 0.000 0.000 0.294 50 Y C 2.644 178.488 175.900 -0.094 0.000 1.117 50 Y CA 0.285 58.346 58.100 -0.065 0.000 1.184 50 Y CB 0.083 38.501 38.460 -0.069 0.000 1.047 50 Y HN 0.211 nan 8.280 nan 0.000 0.546 51 Q N 1.461 121.302 119.800 0.068 0.000 2.152 51 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 51 Q C 1.890 177.881 176.000 -0.015 0.000 0.985 51 Q CA 1.635 57.427 55.803 -0.018 0.000 0.863 51 Q CB -0.196 28.533 28.738 -0.014 0.000 0.904 51 Q HN 0.267 nan 8.270 nan 0.000 0.422 52 R N -0.411 120.096 120.500 0.010 0.000 2.105 52 R HA -0.155 4.185 4.340 0.000 0.000 0.239 52 R C 2.365 178.671 176.300 0.011 0.000 1.135 52 R CA 1.809 57.914 56.100 0.009 0.000 0.967 52 R CB -0.194 30.114 30.300 0.013 0.000 0.861 52 R HN 0.530 nan 8.270 nan 0.000 0.442 53 Q N 0.164 119.978 119.800 0.023 0.000 2.187 53 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 53 Q C 2.129 178.118 176.000 -0.018 0.000 0.957 53 Q CA 0.646 56.458 55.803 0.015 0.000 0.857 53 Q CB -0.003 28.751 28.738 0.027 0.000 0.929 53 Q HN 0.165 nan 8.270 nan 0.000 0.453 54 L N 0.847 122.032 121.223 -0.064 0.000 1.956 54 L HA -0.284 4.056 4.340 0.000 0.000 0.216 54 L C 2.441 179.279 176.870 -0.054 0.000 1.073 54 L CA 2.192 56.957 54.840 -0.125 0.000 0.762 54 L CB -0.901 41.009 42.059 -0.249 0.000 0.889 54 L HN 0.186 nan 8.230 nan 0.000 0.433 55 A N -0.806 121.993 122.820 -0.035 0.000 1.865 55 A HA -0.240 4.080 4.320 0.000 0.000 0.217 55 A C 2.402 179.990 177.584 0.007 0.000 1.191 55 A CA 1.913 53.944 52.037 -0.010 0.000 0.623 55 A CB -0.592 18.405 19.000 -0.005 0.000 0.826 55 A HN 0.382 nan 8.150 nan 0.000 0.444 56 R N -0.679 119.829 120.500 0.014 0.000 2.091 56 R HA -0.130 4.210 4.340 0.000 0.000 0.238 56 R C 2.465 178.796 176.300 0.052 0.000 1.136 56 R CA 1.302 57.420 56.100 0.029 0.000 0.959 56 R CB -0.575 29.740 30.300 0.025 0.000 0.856 56 R HN 0.546 nan 8.270 nan 0.000 0.437 57 A N 1.301 124.156 122.820 0.058 0.000 1.898 57 A HA -0.115 4.205 4.320 0.000 0.000 0.216 57 A C 2.193 179.846 177.584 0.116 0.000 1.181 57 A CA 1.062 53.167 52.037 0.113 0.000 0.620 57 A CB -0.413 18.632 19.000 0.075 0.000 0.819 57 A HN 0.158 nan 8.150 nan 0.000 0.442 58 I N -0.344 120.262 120.570 0.060 0.000 2.179 58 I HA -0.304 3.866 4.170 0.000 0.000 0.242 58 I C 2.453 178.572 176.117 0.003 0.000 1.088 58 I CA 1.764 63.085 61.300 0.036 0.000 1.357 58 I CB -0.312 37.693 38.000 0.008 0.000 1.051 58 I HN 0.284 nan 8.210 nan 0.000 0.409 59 K N 0.581 120.987 120.400 0.010 0.000 2.032 59 K HA -0.192 4.128 4.320 0.000 0.000 0.209 59 K C 2.233 178.931 176.600 0.164 0.000 1.048 59 K CA 1.438 57.751 56.287 0.043 0.000 0.927 59 K CB -0.257 32.326 32.500 0.138 0.000 0.712 59 K HN 0.290 nan 8.250 nan 0.000 0.441 60 R N 0.524 121.081 120.500 0.095 0.000 2.083 60 R HA -0.142 4.198 4.340 0.000 0.000 0.237 60 R C 2.495 178.767 176.300 -0.046 0.000 1.137 60 R CA 1.445 57.525 56.100 -0.033 0.000 0.951 60 R CB -0.584 29.546 30.300 -0.282 0.000 0.851 60 R HN 0.228 nan 8.270 nan 0.000 0.434 61 A N 1.510 124.349 122.820 0.033 0.000 1.940 61 A HA -0.205 4.115 4.320 0.000 0.000 0.219 61 A C 2.147 179.753 177.584 0.037 0.000 1.176 61 A CA 1.395 53.483 52.037 0.085 0.000 0.631 61 A CB -0.411 18.669 19.000 0.133 0.000 0.814 61 A HN 0.263 nan 8.150 nan 0.000 0.446 62 R N -1.720 118.754 120.500 -0.043 0.000 2.070 62 R HA -0.141 4.199 4.340 0.000 0.000 0.233 62 R C 1.388 177.694 176.300 0.011 0.000 1.137 62 R CA 1.692 57.705 56.100 -0.145 0.000 0.945 62 R CB -0.590 29.311 30.300 -0.664 0.000 0.845 62 R HN 0.612 nan 8.270 nan 0.000 0.430 63 Y N 0.465 120.820 120.300 0.091 0.000 2.621 63 Y HA 0.011 4.561 4.550 -0.000 0.000 0.330 63 Y C 1.139 177.060 175.900 0.035 0.000 1.219 63 Y CA 0.640 58.803 58.100 0.105 0.000 1.286 63 Y CB 0.016 38.496 38.460 0.034 0.000 1.053 63 Y HN 0.067 nan 8.280 nan 0.000 0.498 64 L N -1.051 120.246 121.223 0.123 0.000 3.519 64 L HA 0.067 4.407 4.340 0.000 0.000 0.323 64 L C 0.905 177.822 176.870 0.078 0.000 1.289 64 L CA 0.278 55.165 54.840 0.079 0.000 1.039 64 L CB 0.129 42.212 42.059 0.039 0.000 1.438 64 L HN 0.229 nan 8.230 nan 0.000 0.619 65 S N -1.288 114.464 115.700 0.087 0.000 3.319 65 S HA -0.273 4.197 4.470 0.000 0.000 0.319 65 S C 0.903 175.546 174.600 0.072 0.000 1.236 65 S CA 1.342 59.589 58.200 0.079 0.000 0.964 65 S CB -2.164 61.072 63.200 0.061 0.000 1.040 65 S HN 0.503 nan 8.310 nan 0.000 0.620 66 L N -0.498 120.771 121.223 0.077 0.000 2.492 66 L HA 0.419 4.759 4.340 0.000 0.000 0.223 66 L C 0.913 177.821 176.870 0.063 0.000 1.132 66 L CA 0.734 55.620 54.840 0.077 0.000 0.850 66 L CB -0.034 42.092 42.059 0.112 0.000 0.966 66 L HN 0.440 nan 8.230 nan 0.000 0.454 67 L N -0.780 120.475 121.223 0.054 0.000 2.518 67 L HA 0.443 4.783 4.340 0.000 0.000 0.257 67 L C -2.557 174.342 176.870 0.048 0.000 0.980 67 L CA -1.574 53.286 54.840 0.034 0.000 0.837 67 L CB 3.059 45.122 42.059 0.006 0.000 1.410 67 L HN -0.263 nan 8.230 nan 0.000 0.410 68 P HA 0.235 nan 4.420 nan 0.000 0.281 68 P C -0.689 176.672 177.300 0.101 0.000 1.264 68 P CA -0.229 62.940 63.100 0.116 0.000 0.824 68 P CB 1.479 33.230 31.700 0.085 0.000 1.092 69 Y N -0.229 120.046 120.300 -0.042 0.000 2.314 69 Y HA 0.105 4.655 4.550 0.000 0.000 0.294 69 Y C 1.348 177.233 175.900 -0.024 0.000 1.139 69 Y CA 1.341 59.406 58.100 -0.058 0.000 1.162 69 Y CB -0.306 38.102 38.460 -0.088 0.000 1.121 69 Y HN 0.338 nan 8.280 nan 0.000 0.529 70 T N -2.559 112.103 114.554 0.179 0.000 3.066 70 T HA 0.169 4.519 4.350 0.000 0.000 0.318 70 T C 0.177 174.936 174.700 0.099 0.000 0.979 70 T CA -0.757 61.407 62.100 0.106 0.000 1.025 70 T CB 1.425 70.347 68.868 0.091 0.000 1.002 70 T HN 0.080 nan 8.240 nan 0.000 0.453 71 D N 2.159 122.600 120.400 0.069 0.000 2.271 71 D HA -0.141 4.499 4.640 0.000 0.000 0.207 71 D C 1.823 178.155 176.300 0.053 0.000 0.983 71 D CA 0.894 54.926 54.000 0.054 0.000 0.878 71 D CB 0.161 40.980 40.800 0.032 0.000 0.920 71 D HN 0.622 nan 8.370 nan 0.000 0.479 72 R N -0.678 119.860 120.500 0.063 0.000 2.153 72 R HA -0.157 4.183 4.340 0.000 0.000 0.252 72 R C 1.719 178.071 176.300 0.087 0.000 1.158 72 R CA 1.198 57.335 56.100 0.062 0.000 0.975 72 R CB -0.204 30.135 30.300 0.065 0.000 0.871 72 R HN 0.384 nan 8.270 nan 0.000 0.450 73 H N 0.000 119.073 119.070 0.006 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 73 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496