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 2z4l_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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.522 122.931 120.400 0.014 0.000 2.477 2 K HA -0.036 4.284 4.320 0.000 0.000 0.275 2 K C -0.249 176.368 176.600 0.028 0.000 1.054 2 K CA 0.437 56.735 56.287 0.018 0.000 1.135 2 K CB 0.422 32.932 32.500 0.017 0.000 0.854 2 K HN 0.281 nan 8.250 nan 0.000 0.484 3 R N 1.247 121.768 120.500 0.036 0.000 2.783 3 R HA 0.012 4.352 4.340 0.000 0.000 0.276 3 R C 0.503 176.848 176.300 0.074 0.000 1.223 3 R CA 0.214 56.348 56.100 0.056 0.000 1.173 3 R CB 0.533 30.876 30.300 0.072 0.000 1.157 3 R HN 0.634 nan 8.270 nan 0.000 0.600 4 T N 1.010 115.622 114.554 0.097 0.000 3.243 4 T HA 0.385 4.735 4.350 0.000 0.000 0.245 4 T C -0.872 173.952 174.700 0.206 0.000 1.263 4 T CA -0.259 61.904 62.100 0.106 0.000 1.228 4 T CB -0.954 67.947 68.868 0.055 0.000 1.097 4 T HN 0.390 nan 8.240 nan 0.000 0.628 5 F N 2.342 122.293 119.950 0.003 0.000 3.588 5 F HA 0.265 4.792 4.527 0.000 0.000 0.396 5 F C -1.254 174.548 175.800 0.004 0.000 1.213 5 F CA -0.971 57.030 58.000 0.002 0.000 1.387 5 F CB 1.030 40.028 39.000 -0.003 0.000 2.059 5 F HN 0.071 nan 8.300 nan 0.000 0.754 6 Q N 6.722 126.578 119.800 0.094 0.000 2.506 6 Q HA 0.312 4.652 4.340 0.000 0.000 0.242 6 Q C -2.190 173.736 176.000 -0.124 0.000 1.060 6 Q CA -1.733 54.022 55.803 -0.081 0.000 0.826 6 Q CB 1.044 29.781 28.738 -0.002 0.000 1.169 6 Q HN 0.423 nan 8.270 nan 0.000 0.521 7 P HA 0.016 nan 4.420 nan 0.000 0.267 7 P C -0.327 176.922 177.300 -0.085 0.000 1.201 7 P CA 0.140 63.087 63.100 -0.255 0.000 0.775 7 P CB 0.823 32.276 31.700 -0.412 0.000 0.854 8 S N 1.365 117.056 115.700 -0.014 0.000 2.465 8 S HA 0.054 4.524 4.470 0.000 0.000 0.186 8 S C 0.457 175.077 174.600 0.033 0.000 0.839 8 S CA -0.364 57.840 58.200 0.007 0.000 1.037 8 S CB -0.128 63.085 63.200 0.021 0.000 1.407 8 S HN 0.263 nan 8.310 nan 0.000 0.396 9 V N 5.872 125.799 119.914 0.022 0.000 2.252 9 V HA -0.203 3.917 4.120 0.000 0.000 0.255 9 V C 2.166 178.288 176.094 0.046 0.000 1.071 9 V CA 2.738 65.059 62.300 0.035 0.000 1.050 9 V CB -0.625 31.211 31.823 0.022 0.000 0.654 9 V HN 0.886 nan 8.190 nan 0.000 0.448 10 L N -0.272 120.972 121.223 0.035 0.000 1.990 10 L HA -0.267 4.073 4.340 0.000 0.000 0.213 10 L C 2.587 179.485 176.870 0.047 0.000 1.072 10 L CA 2.941 57.801 54.840 0.035 0.000 0.755 10 L CB -1.018 41.056 42.059 0.024 0.000 0.889 10 L HN 0.456 nan 8.230 nan 0.000 0.432 11 K N -0.690 119.742 120.400 0.053 0.000 2.001 11 K HA -0.202 4.118 4.320 0.000 0.000 0.208 11 K C 2.081 178.746 176.600 0.108 0.000 1.048 11 K CA 1.403 57.730 56.287 0.066 0.000 0.932 11 K CB -0.310 32.231 32.500 0.069 0.000 0.715 11 K HN 0.249 nan 8.250 nan 0.000 0.437 12 R N 1.585 122.165 120.500 0.134 0.000 2.140 12 R HA -0.234 4.106 4.340 0.000 0.000 0.250 12 R C 1.531 177.955 176.300 0.207 0.000 1.150 12 R CA 2.228 58.444 56.100 0.193 0.000 0.966 12 R CB -0.286 30.099 30.300 0.141 0.000 0.869 12 R HN 0.338 nan 8.270 nan 0.000 0.445 13 N N -0.092 118.685 118.700 0.128 0.000 2.081 13 N HA -0.170 4.570 4.740 0.000 0.000 0.191 13 N C 1.629 177.191 175.510 0.087 0.000 1.053 13 N CA 1.253 54.370 53.050 0.111 0.000 0.846 13 N CB -0.246 38.289 38.487 0.080 0.000 1.032 13 N HN 0.322 nan 8.380 nan 0.000 0.431 14 R N 0.925 121.458 120.500 0.054 0.000 2.417 14 R HA 0.040 4.380 4.340 0.000 0.000 0.220 14 R C 1.175 177.460 176.300 -0.026 0.000 1.128 14 R CA 1.049 57.161 56.100 0.019 0.000 1.048 14 R CB -0.143 30.166 30.300 0.014 0.000 0.835 14 R HN 0.089 nan 8.270 nan 0.000 0.483 15 S N -0.049 115.631 115.700 -0.034 0.000 2.510 15 S HA 0.055 4.525 4.470 0.000 0.000 0.230 15 S C 0.112 174.433 174.600 -0.464 0.000 1.066 15 S CA 0.285 58.334 58.200 -0.252 0.000 0.941 15 S CB 0.243 63.301 63.200 -0.237 0.000 0.829 15 S HN 0.591 nan 8.310 nan 0.000 0.530 16 H N 0.379 119.465 119.070 0.027 0.000 2.651 16 H HA 0.518 5.074 4.556 0.000 0.000 0.241 16 H C 0.292 175.645 175.328 0.042 0.000 1.225 16 H CA -0.525 55.538 56.048 0.024 0.000 0.942 16 H CB -0.006 29.770 29.762 0.023 0.000 1.996 16 H HN 0.279 nan 8.280 nan 0.000 0.600 17 G N -0.562 108.312 108.800 0.123 0.000 2.367 17 G HA2 0.199 4.159 3.960 0.000 0.000 0.314 17 G HA3 0.199 4.159 3.960 0.000 0.000 0.314 17 G C 0.508 175.490 174.900 0.137 0.000 1.130 17 G CA -0.666 44.516 45.100 0.137 0.000 0.864 17 G HN 0.388 nan 8.290 nan 0.000 0.486 18 F N 1.668 121.639 119.950 0.034 0.000 2.167 18 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 18 F C 2.549 178.359 175.800 0.015 0.000 1.066 18 F CA 1.857 59.871 58.000 0.023 0.000 1.285 18 F CB 0.274 39.286 39.000 0.019 0.000 1.032 18 F HN 0.410 nan 8.300 nan 0.000 0.495 19 R N 0.535 121.137 120.500 0.170 0.000 2.070 19 R HA -0.075 4.265 4.340 0.000 0.000 0.227 19 R C 2.406 178.679 176.300 -0.045 0.000 1.147 19 R CA 1.472 57.614 56.100 0.071 0.000 0.924 19 R CB -1.345 29.017 30.300 0.103 0.000 0.827 19 R HN 0.354 nan 8.270 nan 0.000 0.431 20 A N 0.696 123.503 122.820 -0.022 0.000 2.178 20 A HA -0.175 4.145 4.320 0.000 0.000 0.218 20 A C 2.148 179.681 177.584 -0.086 0.000 1.157 20 A CA 1.457 53.464 52.037 -0.049 0.000 0.689 20 A CB -0.370 18.606 19.000 -0.041 0.000 0.787 20 A HN 0.262 nan 8.150 nan 0.000 0.465 21 R N -0.934 119.492 120.500 -0.124 0.000 2.055 21 R HA 0.126 4.466 4.340 0.000 0.000 0.226 21 R C 1.632 177.789 176.300 -0.238 0.000 1.135 21 R CA 1.195 57.193 56.100 -0.170 0.000 0.959 21 R CB -0.208 29.971 30.300 -0.202 0.000 0.854 21 R HN 0.355 nan 8.270 nan 0.000 0.431 22 M N 0.481 119.859 119.600 -0.369 0.000 2.704 22 M HA 0.092 4.572 4.480 0.000 0.000 0.215 22 M C 0.841 177.041 176.300 -0.167 0.000 1.156 22 M CA 0.400 55.503 55.300 -0.329 0.000 1.002 22 M CB 0.225 32.550 32.600 -0.459 0.000 1.781 22 M HN 0.338 nan 8.290 nan 0.000 0.486 23 A N -0.337 122.406 122.820 -0.128 0.000 2.140 23 A HA 0.097 4.417 4.320 0.000 0.000 0.209 23 A C 1.161 178.706 177.584 -0.065 0.000 1.181 23 A CA 0.624 52.614 52.037 -0.078 0.000 0.824 23 A CB 0.114 19.077 19.000 -0.063 0.000 0.879 23 A HN 0.445 nan 8.150 nan 0.000 0.480 24 T N -3.645 110.866 114.554 -0.072 0.000 2.932 24 T HA 0.494 4.844 4.350 0.000 0.000 0.289 24 T C 0.649 175.316 174.700 -0.054 0.000 1.039 24 T CA -0.090 61.977 62.100 -0.055 0.000 1.024 24 T CB 2.045 70.883 68.868 -0.051 0.000 1.090 24 T HN 0.055 nan 8.240 nan 0.000 0.496 25 K N 1.857 122.233 120.400 -0.041 0.000 1.978 25 K HA -0.132 4.188 4.320 0.000 0.000 0.214 25 K C 1.568 178.146 176.600 -0.037 0.000 1.049 25 K CA 2.348 58.614 56.287 -0.035 0.000 0.939 25 K CB -1.033 31.451 32.500 -0.026 0.000 0.721 25 K HN 0.673 nan 8.250 nan 0.000 0.441 26 N N -0.135 118.546 118.700 -0.032 0.000 2.573 26 N HA 0.013 4.753 4.740 0.000 0.000 0.187 26 N C 1.406 176.894 175.510 -0.036 0.000 1.107 26 N CA 0.946 53.979 53.050 -0.029 0.000 0.918 26 N CB -0.231 38.242 38.487 -0.022 0.000 0.966 26 N HN 0.460 nan 8.380 nan 0.000 0.448 27 G N 0.968 109.737 108.800 -0.051 0.000 2.425 27 G HA2 -0.187 3.773 3.960 0.000 0.000 0.213 27 G HA3 -0.187 3.773 3.960 0.000 0.000 0.213 27 G C 1.455 176.304 174.900 -0.085 0.000 1.201 27 G CA 0.046 45.105 45.100 -0.068 0.000 0.799 27 G HN 0.204 nan 8.290 nan 0.000 0.534 28 R N 0.299 120.741 120.500 -0.096 0.000 2.303 28 R HA -0.013 4.327 4.340 0.000 0.000 0.225 28 R C 2.605 178.872 176.300 -0.056 0.000 1.114 28 R CA 0.837 56.877 56.100 -0.101 0.000 1.007 28 R CB -0.092 30.154 30.300 -0.090 0.000 0.861 28 R HN 0.472 nan 8.270 nan 0.000 0.471 29 Q N -0.193 119.582 119.800 -0.042 0.000 2.123 29 Q HA -0.046 4.294 4.340 0.000 0.000 0.196 29 Q C 2.224 178.214 176.000 -0.017 0.000 0.958 29 Q CA 0.975 56.764 55.803 -0.023 0.000 0.841 29 Q CB 0.158 28.885 28.738 -0.019 0.000 0.915 29 Q HN 0.165 nan 8.270 nan 0.000 0.455 30 V N 1.799 121.701 119.914 -0.021 0.000 2.282 30 V HA -0.305 3.815 4.120 0.000 0.000 0.249 30 V C 2.311 178.405 176.094 0.000 0.000 1.057 30 V CA 1.686 63.980 62.300 -0.009 0.000 1.032 30 V CB -0.620 31.197 31.823 -0.010 0.000 0.645 30 V HN 0.301 nan 8.190 nan 0.000 0.447 31 L N -0.191 121.026 121.223 -0.010 0.000 1.948 31 L HA -0.154 4.186 4.340 0.000 0.000 0.212 31 L C 2.803 179.690 176.870 0.029 0.000 1.074 31 L CA 1.740 56.591 54.840 0.019 0.000 0.753 31 L CB -1.005 41.053 42.059 -0.002 0.000 0.888 31 L HN 0.341 nan 8.230 nan 0.000 0.432 32 A N -0.126 122.704 122.820 0.016 0.000 1.971 32 A HA -0.340 3.980 4.320 0.000 0.000 0.222 32 A C 2.263 179.858 177.584 0.018 0.000 1.182 32 A CA 2.343 54.392 52.037 0.020 0.000 0.649 32 A CB -0.669 18.336 19.000 0.009 0.000 0.818 32 A HN 0.326 nan 8.150 nan 0.000 0.458 33 R N -0.403 120.104 120.500 0.012 0.000 2.097 33 R HA -0.134 4.206 4.340 0.000 0.000 0.236 33 R C 2.416 178.726 176.300 0.016 0.000 1.135 33 R CA 2.272 58.378 56.100 0.011 0.000 0.934 33 R CB -0.372 29.932 30.300 0.008 0.000 0.846 33 R HN 0.641 nan 8.270 nan 0.000 0.431 34 R N -0.895 119.619 120.500 0.022 0.000 2.066 34 R HA -0.018 4.322 4.340 0.000 0.000 0.232 34 R C 2.456 178.773 176.300 0.029 0.000 1.131 34 R CA 1.477 57.593 56.100 0.026 0.000 0.955 34 R CB -0.347 29.974 30.300 0.035 0.000 0.851 34 R HN 0.129 nan 8.270 nan 0.000 0.432 35 R N 0.437 120.959 120.500 0.037 0.000 2.154 35 R HA -0.193 4.147 4.340 0.000 0.000 0.248 35 R C 2.124 178.440 176.300 0.026 0.000 1.155 35 R CA 1.704 57.827 56.100 0.038 0.000 0.979 35 R CB -0.196 30.132 30.300 0.047 0.000 0.869 35 R HN 0.284 nan 8.270 nan 0.000 0.452 36 A N 0.271 123.104 122.820 0.021 0.000 1.874 36 A HA -0.102 4.218 4.320 0.000 0.000 0.214 36 A C 1.873 179.465 177.584 0.013 0.000 1.189 36 A CA 1.007 53.053 52.037 0.015 0.000 0.615 36 A CB -0.261 18.746 19.000 0.012 0.000 0.830 36 A HN 0.199 nan 8.150 nan 0.000 0.443 37 K N -0.407 120.001 120.400 0.013 0.000 2.574 37 K HA 0.042 4.362 4.320 0.000 0.000 0.193 37 K C 0.723 177.330 176.600 0.012 0.000 1.035 37 K CA 0.595 56.888 56.287 0.011 0.000 0.982 37 K CB -0.583 31.923 32.500 0.010 0.000 0.795 37 K HN 0.681 nan 8.250 nan 0.000 0.491 38 G N 2.164 110.973 108.800 0.014 0.000 2.350 38 G HA2 -0.290 3.670 3.960 0.000 0.000 0.298 38 G HA3 -0.290 3.670 3.960 0.000 0.000 0.298 38 G C -0.277 174.631 174.900 0.014 0.000 1.037 38 G CA 0.375 45.484 45.100 0.014 0.000 1.074 38 G HN 0.301 nan 8.290 nan 0.000 0.511 39 R N -0.301 120.211 120.500 0.019 0.000 2.694 39 R HA 0.636 4.976 4.340 0.000 0.000 0.268 39 R C 1.708 178.019 176.300 0.017 0.000 1.061 39 R CA 0.901 57.012 56.100 0.018 0.000 1.133 39 R CB 0.391 30.706 30.300 0.025 0.000 1.020 39 R HN 0.588 nan 8.270 nan 0.000 0.475 40 A N 3.598 126.426 122.820 0.013 0.000 1.824 40 A HA 0.022 4.342 4.320 0.000 0.000 0.215 40 A C 0.152 177.744 177.584 0.012 0.000 1.244 40 A CA 1.014 53.056 52.037 0.010 0.000 0.604 40 A CB -0.227 18.777 19.000 0.007 0.000 0.900 40 A HN 0.597 nan 8.150 nan 0.000 0.455 41 R N 0.704 121.213 120.500 0.015 0.000 2.230 41 R HA 0.323 4.663 4.340 0.000 0.000 0.337 41 R C 0.677 176.999 176.300 0.037 0.000 1.063 41 R CA -0.535 55.577 56.100 0.019 0.000 0.935 41 R CB 0.715 31.024 30.300 0.016 0.000 1.121 41 R HN 0.354 nan 8.270 nan 0.000 0.486 42 L N 1.281 122.535 121.223 0.051 0.000 1.987 42 L HA -0.221 4.119 4.340 0.000 0.000 0.230 42 L C 0.882 177.814 176.870 0.104 0.000 1.089 42 L CA 2.194 57.089 54.840 0.092 0.000 0.802 42 L CB -0.756 41.395 42.059 0.154 0.000 0.905 42 L HN 0.707 nan 8.230 nan 0.000 0.441 43 T N -4.411 110.218 114.554 0.125 0.000 3.566 43 T HA 0.429 4.779 4.350 0.000 0.000 0.330 43 T C -0.195 174.572 174.700 0.112 0.000 0.877 43 T CA -0.655 61.518 62.100 0.122 0.000 1.030 43 T CB 1.109 70.073 68.868 0.160 0.000 1.033 43 T HN -0.044 nan 8.240 nan 0.000 0.463 44 V N 2.498 122.456 119.914 0.073 0.000 5.771 44 V HA -0.308 3.812 4.120 0.000 0.000 0.180 44 V C 2.209 178.341 176.094 0.064 0.000 0.710 44 V CA 1.147 63.484 62.300 0.062 0.000 0.522 44 V CB -2.930 28.935 31.823 0.070 0.000 0.231 44 V HN 1.200 nan 8.190 nan 0.000 0.424 45 S N 0.829 116.553 115.700 0.041 0.000 2.482 45 S HA -0.175 4.295 4.470 0.000 0.000 0.226 45 S C 0.878 175.489 174.600 0.019 0.000 1.048 45 S CA 1.583 59.793 58.200 0.017 0.000 1.158 45 S CB 0.031 63.225 63.200 -0.009 0.000 1.130 45 S HN 0.713 nan 8.310 nan 0.000 0.413 46 K N 0.000 120.408 120.400 0.013 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.295 56.287 0.014 0.000 0.838 46 K CB 0.000 32.502 32.500 0.004 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543