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 2bnw_1_D DATA FIRST_RESID 25 DATA SEQUENCE MGDKTVRVRA DLHHIIKIET AKNGGNVKEV MDQALEEYIR KYLPDKL 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.303 176.300 0.005 0.000 1.140 25 M CA 0.000 55.303 55.300 0.005 0.000 0.988 25 M CB 0.000 32.604 32.600 0.006 0.000 1.302 26 G N 1.548 110.351 108.800 0.005 0.000 2.482 26 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 26 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 26 G C -1.475 173.427 174.900 0.005 0.000 1.271 26 G CA -0.092 45.010 45.100 0.004 0.000 0.944 26 G HN 0.338 nan 8.290 nan 0.000 0.568 27 D N 0.504 120.906 120.400 0.004 0.000 2.299 27 D HA 0.793 5.434 4.640 0.000 0.000 0.243 27 D C 0.122 176.424 176.300 0.002 0.000 0.982 27 D CA -0.172 53.831 54.000 0.004 0.000 0.924 27 D CB 1.820 42.623 40.800 0.004 0.000 1.238 27 D HN 0.508 nan 8.370 nan 0.000 0.484 28 K N -0.458 119.943 120.400 0.002 0.000 2.435 28 K HA 0.637 4.957 4.320 0.000 0.000 0.251 28 K C -0.877 175.722 176.600 -0.002 0.000 0.954 28 K CA -0.692 55.594 56.287 -0.001 0.000 0.820 28 K CB 1.692 34.191 32.500 -0.002 0.000 1.292 28 K HN 0.482 nan 8.250 nan 0.000 0.436 29 T N -1.353 113.199 114.554 -0.005 0.000 2.945 29 T HA 0.832 5.182 4.350 0.000 0.000 0.286 29 T C -0.664 174.030 174.700 -0.011 0.000 1.025 29 T CA -0.677 61.419 62.100 -0.006 0.000 1.039 29 T CB 1.190 70.053 68.868 -0.008 0.000 1.068 29 T HN 0.163 nan 8.240 nan 0.000 0.497 30 V N 1.167 121.073 119.914 -0.013 0.000 2.969 30 V HA 0.502 4.622 4.120 0.000 0.000 0.304 30 V C -0.657 175.424 176.094 -0.021 0.000 1.192 30 V CA -1.183 61.106 62.300 -0.018 0.000 0.962 30 V CB 2.404 34.216 31.823 -0.019 0.000 1.045 30 V HN 0.923 nan 8.190 nan 0.000 0.428 31 R N 2.217 122.702 120.500 -0.026 0.000 2.215 31 R HA 0.614 4.955 4.340 0.000 0.000 0.337 31 R C -0.410 175.874 176.300 -0.027 0.000 1.010 31 R CA -0.332 55.748 56.100 -0.034 0.000 0.871 31 R CB 1.674 31.952 30.300 -0.036 0.000 1.134 31 R HN 0.682 nan 8.270 nan 0.000 0.477 32 V N 0.310 120.212 119.914 -0.020 0.000 2.973 32 V HA 0.474 4.594 4.120 0.000 0.000 0.314 32 V C 0.481 176.578 176.094 0.006 0.000 1.066 32 V CA -1.288 61.012 62.300 0.000 0.000 1.021 32 V CB 1.232 33.071 31.823 0.028 0.000 1.076 32 V HN 0.632 nan 8.190 nan 0.000 0.462 33 R N 1.718 122.229 120.500 0.019 0.000 2.537 33 R HA 0.252 4.592 4.340 0.000 0.000 0.281 33 R C 1.457 177.794 176.300 0.061 0.000 0.988 33 R CA 0.534 56.651 56.100 0.027 0.000 1.077 33 R CB 0.533 30.851 30.300 0.029 0.000 0.932 33 R HN 0.992 nan 8.270 nan 0.000 0.409 34 A N 3.571 126.417 122.820 0.044 0.000 2.019 34 A HA -0.200 4.120 4.320 0.000 0.000 0.219 34 A C 1.640 179.313 177.584 0.148 0.000 1.164 34 A CA 1.699 53.784 52.037 0.081 0.000 0.644 34 A CB -0.293 18.720 19.000 0.021 0.000 0.805 34 A HN 0.932 nan 8.150 nan 0.000 0.449 35 D N 0.463 120.919 120.400 0.094 0.000 2.144 35 D HA -0.151 4.489 4.640 0.000 0.000 0.200 35 D C 1.815 178.193 176.300 0.130 0.000 0.978 35 D CA 1.158 55.218 54.000 0.100 0.000 0.833 35 D CB -0.581 40.252 40.800 0.055 0.000 0.961 35 D HN 0.490 nan 8.370 nan 0.000 0.470 36 L N 0.075 121.363 121.223 0.109 0.000 2.131 36 L HA -0.094 4.246 4.340 0.000 0.000 0.206 36 L C 2.894 179.825 176.870 0.101 0.000 1.087 36 L CA 0.885 55.778 54.840 0.088 0.000 0.767 36 L CB -0.832 41.267 42.059 0.068 0.000 0.917 36 L HN 0.204 nan 8.230 nan 0.000 0.441 37 H N -0.279 118.822 119.070 0.052 0.000 2.353 37 H HA -0.253 4.303 4.556 0.000 0.000 0.300 37 H C 2.254 177.627 175.328 0.075 0.000 1.090 37 H CA 2.237 58.315 56.048 0.049 0.000 1.327 37 H CB 0.037 29.826 29.762 0.045 0.000 1.383 37 H HN 0.387 nan 8.280 nan 0.000 0.508 38 H N 0.697 119.751 119.070 -0.026 0.000 2.267 38 H HA -0.099 4.457 4.556 0.000 0.000 0.297 38 H C 2.659 177.918 175.328 -0.115 0.000 1.080 38 H CA 2.200 58.202 56.048 -0.077 0.000 1.278 38 H CB -0.552 29.226 29.762 0.027 0.000 1.365 38 H HN 0.316 nan 8.280 nan 0.000 0.489 39 I N -0.005 120.530 120.570 -0.058 0.000 2.113 39 I HA -0.340 3.831 4.170 0.000 0.000 0.242 39 I C 2.018 178.036 176.117 -0.165 0.000 1.057 39 I CA 1.285 62.517 61.300 -0.114 0.000 1.314 39 I CB -0.300 37.689 38.000 -0.018 0.000 1.022 39 I HN 0.354 nan 8.210 nan 0.000 0.408 40 I N 0.456 120.934 120.570 -0.154 0.000 2.226 40 I HA -0.250 3.920 4.170 0.000 0.000 0.245 40 I C 2.470 178.467 176.117 -0.199 0.000 1.100 40 I CA 1.516 62.728 61.300 -0.147 0.000 1.374 40 I CB -1.299 36.632 38.000 -0.115 0.000 1.057 40 I HN 0.269 nan 8.210 nan 0.000 0.413 41 K N 0.554 120.765 120.400 -0.316 0.000 2.001 41 K HA -0.198 4.122 4.320 0.000 0.000 0.214 41 K C 2.062 178.531 176.600 -0.219 0.000 1.050 41 K CA 1.350 57.468 56.287 -0.281 0.000 0.934 41 K CB -0.303 31.992 32.500 -0.341 0.000 0.718 41 K HN 0.174 nan 8.250 nan 0.000 0.443 42 I N 1.540 121.932 120.570 -0.297 0.000 2.145 42 I HA -0.287 3.883 4.170 0.000 0.000 0.244 42 I C 2.467 178.498 176.117 -0.144 0.000 1.075 42 I CA 1.669 62.825 61.300 -0.239 0.000 1.332 42 I CB -1.168 36.647 38.000 -0.308 0.000 1.033 42 I HN 0.267 nan 8.210 nan 0.000 0.410 43 E N 1.089 121.209 120.200 -0.132 0.000 2.046 43 E HA -0.161 4.189 4.350 0.000 0.000 0.190 43 E C 2.164 178.723 176.600 -0.069 0.000 0.982 43 E CA 2.304 58.652 56.400 -0.086 0.000 0.800 43 E CB -0.327 29.329 29.700 -0.073 0.000 0.756 43 E HN 0.571 nan 8.360 nan 0.000 0.449 44 T N -1.087 113.422 114.554 -0.076 0.000 2.833 44 T HA -0.067 4.283 4.350 0.000 0.000 0.269 44 T C 1.974 176.645 174.700 -0.050 0.000 1.054 44 T CA 1.319 63.385 62.100 -0.056 0.000 1.135 44 T CB -0.547 68.287 68.868 -0.058 0.000 0.869 44 T HN 0.230 nan 8.240 nan 0.000 0.466 45 A N 2.115 124.898 122.820 -0.062 0.000 1.855 45 A HA 0.002 4.322 4.320 0.000 0.000 0.215 45 A C 2.361 179.922 177.584 -0.039 0.000 1.191 45 A CA 1.700 53.708 52.037 -0.048 0.000 0.613 45 A CB -0.654 18.312 19.000 -0.057 0.000 0.829 45 A HN 0.512 nan 8.150 nan 0.000 0.442 46 K N 0.098 120.470 120.400 -0.046 0.000 1.965 46 K HA -0.113 4.207 4.320 0.000 0.000 0.214 46 K C 0.776 177.359 176.600 -0.028 0.000 1.046 46 K CA 1.302 57.567 56.287 -0.036 0.000 0.944 46 K CB -0.318 32.158 32.500 -0.040 0.000 0.726 46 K HN 0.663 nan 8.250 nan 0.000 0.441 47 N N -0.916 117.766 118.700 -0.030 0.000 2.443 47 N HA 0.130 4.870 4.740 0.000 0.000 0.294 47 N C 0.246 175.743 175.510 -0.023 0.000 1.289 47 N CA -0.473 52.563 53.050 -0.024 0.000 0.966 47 N CB 0.310 38.783 38.487 -0.023 0.000 1.122 47 N HN 0.230 nan 8.380 nan 0.000 0.569 48 G N -1.866 106.923 108.800 -0.018 0.000 2.653 48 G HA2 0.460 4.420 3.960 0.000 0.000 0.265 48 G HA3 0.460 4.420 3.960 0.000 0.000 0.265 48 G C 0.154 175.043 174.900 -0.019 0.000 1.237 48 G CA 0.324 45.414 45.100 -0.016 0.000 0.946 48 G HN 0.793 nan 8.290 nan 0.000 0.522 49 G N -0.764 108.027 108.800 -0.015 0.000 2.525 49 G HA2 0.171 4.131 3.960 0.000 0.000 0.685 49 G HA3 0.171 4.131 3.960 0.000 0.000 0.685 49 G C -0.578 174.312 174.900 -0.016 0.000 1.290 49 G CA 0.018 45.109 45.100 -0.014 0.000 0.915 49 G HN 1.560 nan 8.290 nan 0.000 0.548 50 N N -1.948 116.745 118.700 -0.013 0.000 2.697 50 N HA 0.542 5.282 4.740 0.000 0.000 0.272 50 N C 0.870 176.374 175.510 -0.010 0.000 1.381 50 N CA -0.221 52.823 53.050 -0.011 0.000 0.797 50 N CB 1.810 40.296 38.487 -0.002 0.000 1.523 50 N HN 0.552 nan 8.380 nan 0.000 0.518 51 V N 0.754 120.666 119.914 -0.003 0.000 2.307 51 V HA -0.176 3.944 4.120 0.000 0.000 0.245 51 V C 2.720 178.824 176.094 0.016 0.000 1.045 51 V CA 1.647 63.950 62.300 0.005 0.000 1.024 51 V CB -0.787 31.057 31.823 0.035 0.000 0.651 51 V HN 0.771 nan 8.190 nan 0.000 0.449 52 K N 0.086 120.498 120.400 0.019 0.000 2.074 52 K HA -0.275 4.045 4.320 0.000 0.000 0.209 52 K C 2.153 178.759 176.600 0.011 0.000 1.048 52 K CA 2.103 58.400 56.287 0.017 0.000 0.926 52 K CB -0.174 32.334 32.500 0.014 0.000 0.713 52 K HN 0.555 nan 8.250 nan 0.000 0.444 53 E N -0.084 120.120 120.200 0.007 0.000 2.070 53 E HA -0.200 4.150 4.350 0.000 0.000 0.197 53 E C 2.010 178.614 176.600 0.006 0.000 1.004 53 E CA 1.685 58.088 56.400 0.005 0.000 0.805 53 E CB 0.008 29.709 29.700 0.001 0.000 0.744 53 E HN 0.137 nan 8.360 nan 0.000 0.451 54 V N 0.782 120.698 119.914 0.004 0.000 2.270 54 V HA -0.291 3.829 4.120 0.000 0.000 0.245 54 V C 2.286 178.387 176.094 0.012 0.000 1.043 54 V CA 1.617 63.920 62.300 0.005 0.000 1.014 54 V CB -0.394 31.427 31.823 -0.002 0.000 0.645 54 V HN 0.262 nan 8.190 nan 0.000 0.447 55 M N 0.365 119.974 119.600 0.014 0.000 2.151 55 M HA -0.249 4.232 4.480 0.000 0.000 0.256 55 M C 1.852 178.161 176.300 0.015 0.000 1.072 55 M CA 2.044 57.353 55.300 0.015 0.000 1.090 55 M CB -1.125 31.485 32.600 0.016 0.000 1.294 55 M HN 0.345 nan 8.290 nan 0.000 0.415 56 D N -0.761 119.647 120.400 0.014 0.000 2.116 56 D HA -0.222 4.418 4.640 0.000 0.000 0.193 56 D C 2.029 178.342 176.300 0.022 0.000 0.998 56 D CA 1.382 55.392 54.000 0.016 0.000 0.836 56 D CB -0.418 40.390 40.800 0.013 0.000 0.951 56 D HN 0.564 nan 8.370 nan 0.000 0.449 57 Q N 0.021 119.834 119.800 0.020 0.000 2.083 57 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 57 Q C 2.123 178.145 176.000 0.037 0.000 0.969 57 Q CA 1.174 56.992 55.803 0.024 0.000 0.838 57 Q CB -0.017 28.730 28.738 0.016 0.000 0.900 57 Q HN 0.191 nan 8.270 nan 0.000 0.436 58 A N 1.304 124.146 122.820 0.036 0.000 1.873 58 A HA -0.238 4.083 4.320 0.000 0.000 0.218 58 A C 2.049 179.682 177.584 0.082 0.000 1.193 58 A CA 1.437 53.506 52.037 0.053 0.000 0.629 58 A CB -1.015 18.006 19.000 0.037 0.000 0.826 58 A HN 0.509 nan 8.150 nan 0.000 0.447 59 L N -0.984 120.271 121.223 0.054 0.000 2.056 59 L HA -0.190 4.151 4.340 0.000 0.000 0.207 59 L C 2.697 179.640 176.870 0.121 0.000 1.078 59 L CA 2.111 56.988 54.840 0.062 0.000 0.749 59 L CB -0.409 41.658 42.059 0.015 0.000 0.901 59 L HN 0.693 nan 8.230 nan 0.000 0.433 60 E N 0.037 120.285 120.200 0.080 0.000 2.085 60 E HA -0.284 4.066 4.350 0.000 0.000 0.194 60 E C 1.879 178.526 176.600 0.077 0.000 0.994 60 E CA 1.688 58.130 56.400 0.070 0.000 0.801 60 E CB 0.044 29.769 29.700 0.041 0.000 0.743 60 E HN 0.534 nan 8.360 nan 0.000 0.453 61 E N -0.760 119.484 120.200 0.074 0.000 2.208 61 E HA -0.186 4.164 4.350 0.000 0.000 0.193 61 E C 1.776 178.406 176.600 0.050 0.000 0.988 61 E CA 0.766 57.191 56.400 0.041 0.000 0.828 61 E CB -0.153 29.564 29.700 0.029 0.000 0.763 61 E HN 0.391 nan 8.360 nan 0.000 0.478 62 Y N 1.366 121.672 120.300 0.011 0.000 2.163 62 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 62 Y C 1.941 177.888 175.900 0.078 0.000 1.136 62 Y CA 1.398 59.537 58.100 0.066 0.000 1.147 62 Y CB -0.100 38.441 38.460 0.136 0.000 0.987 62 Y HN -0.086 nan 8.280 nan 0.000 0.509 63 I N -0.002 120.743 120.570 0.291 0.000 2.142 63 I HA -0.344 3.826 4.170 0.000 0.000 0.240 63 I C 2.578 178.715 176.117 0.034 0.000 1.078 63 I CA 1.540 62.952 61.300 0.186 0.000 1.343 63 I CB -0.467 37.631 38.000 0.165 0.000 1.046 63 I HN 0.153 nan 8.210 nan 0.000 0.405 64 R N 0.662 121.164 120.500 0.004 0.000 2.113 64 R HA -0.267 4.073 4.340 0.000 0.000 0.244 64 R C 2.370 178.599 176.300 -0.118 0.000 1.142 64 R CA 1.940 58.014 56.100 -0.044 0.000 0.953 64 R CB -0.373 29.902 30.300 -0.041 0.000 0.860 64 R HN 0.323 nan 8.270 nan 0.000 0.438 65 K N -0.556 119.706 120.400 -0.232 0.000 2.001 65 K HA -0.164 4.156 4.320 0.000 0.000 0.208 65 K C 1.367 177.691 176.600 -0.460 0.000 1.048 65 K CA 1.568 57.589 56.287 -0.444 0.000 0.932 65 K CB 0.049 32.095 32.500 -0.757 0.000 0.715 65 K HN 0.144 nan 8.250 nan 0.000 0.437 66 Y N -0.751 119.400 120.300 -0.248 0.000 2.498 66 Y HA 0.269 4.819 4.550 0.000 0.000 0.259 66 Y C 0.369 176.194 175.900 -0.125 0.000 1.086 66 Y CA 0.062 58.013 58.100 -0.249 0.000 1.287 66 Y CB 0.808 38.973 38.460 -0.492 0.000 1.146 66 Y HN -0.098 nan 8.280 nan 0.000 0.523 67 L N 1.591 122.848 121.223 0.056 0.000 2.725 67 L HA 0.282 4.623 4.340 0.000 0.000 0.270 67 L C -1.887 175.004 176.870 0.035 0.000 1.422 67 L CA -1.006 53.871 54.840 0.062 0.000 0.770 67 L CB 1.232 43.352 42.059 0.102 0.000 1.081 67 L HN -0.139 nan 8.230 nan 0.000 0.527 68 P HA -0.185 nan 4.420 nan 0.000 0.217 68 P C 0.921 178.226 177.300 0.009 0.000 1.150 68 P CA 1.411 64.510 63.100 -0.001 0.000 0.832 68 P CB 0.161 31.851 31.700 -0.017 0.000 0.787 69 D N 1.167 121.574 120.400 0.012 0.000 2.149 69 D HA -0.217 4.424 4.640 0.000 0.000 0.194 69 D C 1.325 177.636 176.300 0.018 0.000 1.001 69 D CA 1.375 55.383 54.000 0.014 0.000 0.849 69 D CB -0.869 39.940 40.800 0.015 0.000 0.939 69 D HN 0.136 nan 8.370 nan 0.000 0.449 70 K N 0.662 121.078 120.400 0.027 0.000 2.515 70 K HA 0.135 4.455 4.320 0.000 0.000 0.196 70 K C 1.323 177.940 176.600 0.027 0.000 1.038 70 K CA -0.234 56.071 56.287 0.030 0.000 0.967 70 K CB -0.500 32.026 32.500 0.043 0.000 0.780 70 K HN 0.464 nan 8.250 nan 0.000 0.483 71 L N 0.000 121.237 121.223 0.023 0.000 0.000 71 L HA 0.000 4.340 4.340 0.000 0.000 0.000 71 L CA 0.000 54.851 54.840 0.018 0.000 0.000 71 L CB 0.000 42.068 42.059 0.014 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000