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_A DATA FIRST_RESID 23 DATA SEQUENCE DIMGDKTVRV RADLHHIIKI ETAKNGGNVK EVMDQALEEY IRKYLPDKL 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.303 176.300 0.004 0.000 2.045 23 D CA 0.000 54.002 54.000 0.004 0.000 0.868 23 D CB 0.000 40.803 40.800 0.004 0.000 0.688 24 I N 1.449 122.022 120.570 0.004 0.000 2.696 24 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 24 I C -0.742 175.378 176.117 0.005 0.000 1.129 24 I CA 0.197 61.500 61.300 0.004 0.000 1.410 24 I CB 0.833 38.836 38.000 0.004 0.000 1.399 24 I HN 0.509 nan 8.210 nan 0.000 0.579 25 M N 6.657 126.261 119.600 0.006 0.000 2.325 25 M HA 0.505 4.985 4.480 -0.000 0.000 0.285 25 M C -0.704 175.600 176.300 0.007 0.000 1.119 25 M CA -0.359 54.944 55.300 0.007 0.000 0.959 25 M CB 1.424 34.028 32.600 0.008 0.000 1.737 25 M HN 0.592 nan 8.290 nan 0.000 0.486 26 G N 2.013 110.817 108.800 0.006 0.000 2.651 26 G HA2 0.498 4.458 3.960 -0.000 0.000 0.260 26 G HA3 0.498 4.458 3.960 -0.000 0.000 0.260 26 G C -0.892 174.012 174.900 0.007 0.000 1.216 26 G CA -0.340 44.764 45.100 0.006 0.000 0.913 26 G HN 0.721 nan 8.290 nan 0.000 0.535 27 D N -1.010 119.394 120.400 0.007 0.000 2.423 27 D HA 0.583 5.222 4.640 -0.000 0.000 0.235 27 D C -0.673 175.631 176.300 0.007 0.000 1.011 27 D CA -0.397 53.608 54.000 0.008 0.000 0.963 27 D CB 2.357 43.162 40.800 0.008 0.000 1.349 27 D HN 0.152 nan 8.370 nan 0.000 0.508 28 K N -0.040 120.364 120.400 0.007 0.000 2.535 28 K HA 0.333 4.653 4.320 -0.000 0.000 0.250 28 K C -1.191 175.411 176.600 0.004 0.000 0.948 28 K CA -0.431 55.858 56.287 0.005 0.000 0.796 28 K CB 1.715 34.218 32.500 0.004 0.000 1.216 28 K HN 0.149 nan 8.250 nan 0.000 0.432 29 T N 2.579 117.134 114.554 0.003 0.000 2.870 29 T HA 0.370 4.720 4.350 -0.000 0.000 0.300 29 T C -0.200 174.499 174.700 -0.002 0.000 0.989 29 T CA -0.451 61.650 62.100 0.002 0.000 1.139 29 T CB 0.340 69.208 68.868 -0.000 0.000 0.920 29 T HN 0.406 nan 8.240 nan 0.000 0.537 30 V N 1.522 121.436 119.914 -0.001 0.000 3.141 30 V HA 0.729 4.848 4.120 -0.000 0.000 0.312 30 V C -0.680 175.410 176.094 -0.007 0.000 1.157 30 V CA -1.591 60.705 62.300 -0.007 0.000 1.041 30 V CB 2.077 33.894 31.823 -0.011 0.000 1.071 30 V HN 0.738 nan 8.190 nan 0.000 0.441 31 R N 0.744 121.235 120.500 -0.014 0.000 2.368 31 R HA 0.828 5.168 4.340 -0.000 0.000 0.302 31 R C -0.856 175.438 176.300 -0.010 0.000 1.002 31 R CA -0.448 55.642 56.100 -0.017 0.000 0.929 31 R CB 1.890 32.176 30.300 -0.022 0.000 1.073 31 R HN 0.921 nan 8.270 nan 0.000 0.464 32 V N -0.352 119.563 119.914 0.001 0.000 2.962 32 V HA 0.528 4.647 4.120 -0.000 0.000 0.313 32 V C -0.005 176.099 176.094 0.017 0.000 1.099 32 V CA -1.390 60.922 62.300 0.019 0.000 0.971 32 V CB 1.837 33.700 31.823 0.068 0.000 1.028 32 V HN 0.701 nan 8.190 nan 0.000 0.430 33 R N 1.151 121.664 120.500 0.021 0.000 2.585 33 R HA 0.347 4.687 4.340 -0.000 0.000 0.275 33 R C 1.483 177.810 176.300 0.045 0.000 1.018 33 R CA 0.701 56.813 56.100 0.020 0.000 1.072 33 R CB 1.108 31.420 30.300 0.020 0.000 0.953 33 R HN 1.065 nan 8.270 nan 0.000 0.419 34 A N 3.840 126.673 122.820 0.021 0.000 1.883 34 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 34 A C 1.525 179.167 177.584 0.097 0.000 1.186 34 A CA 1.941 53.997 52.037 0.032 0.000 0.624 34 A CB -0.454 18.539 19.000 -0.011 0.000 0.822 34 A HN 0.953 nan 8.150 nan 0.000 0.444 35 D N 0.567 121.005 120.400 0.063 0.000 2.117 35 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 35 D C 1.823 178.197 176.300 0.123 0.000 0.987 35 D CA 1.443 55.488 54.000 0.074 0.000 0.829 35 D CB -0.863 39.959 40.800 0.036 0.000 0.961 35 D HN 0.489 nan 8.370 nan 0.000 0.460 36 L N -0.441 120.844 121.223 0.103 0.000 2.056 36 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 36 L C 2.762 179.701 176.870 0.115 0.000 1.078 36 L CA 1.241 56.136 54.840 0.092 0.000 0.749 36 L CB -0.715 41.383 42.059 0.066 0.000 0.901 36 L HN 0.128 nan 8.230 nan 0.000 0.433 37 H N -0.705 118.396 119.070 0.052 0.000 2.319 37 H HA -0.276 4.280 4.556 -0.000 0.000 0.299 37 H C 2.404 177.774 175.328 0.069 0.000 1.092 37 H CA 2.291 58.368 56.048 0.048 0.000 1.302 37 H CB 0.013 29.802 29.762 0.045 0.000 1.373 37 H HN 0.307 nan 8.280 nan 0.000 0.497 38 H N -0.185 118.980 119.070 0.158 0.000 2.319 38 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 38 H C 2.294 177.629 175.328 0.012 0.000 1.092 38 H CA 2.239 58.341 56.048 0.089 0.000 1.302 38 H CB -0.380 29.428 29.762 0.077 0.000 1.373 38 H HN 0.424 nan 8.280 nan 0.000 0.497 39 I N -0.073 120.543 120.570 0.076 0.000 2.151 39 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 39 I C 1.854 177.919 176.117 -0.086 0.000 1.080 39 I CA 1.005 62.301 61.300 -0.007 0.000 1.339 39 I CB -0.240 37.780 38.000 0.033 0.000 1.039 39 I HN 0.352 nan 8.210 nan 0.000 0.409 40 I N 0.610 121.119 120.570 -0.101 0.000 2.315 40 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 40 I C 2.459 178.468 176.117 -0.180 0.000 1.117 40 I CA 1.461 62.679 61.300 -0.137 0.000 1.404 40 I CB -1.283 36.618 38.000 -0.164 0.000 1.071 40 I HN 0.293 nan 8.210 nan 0.000 0.419 41 K N 1.021 121.278 120.400 -0.238 0.000 2.002 41 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 41 K C 2.123 178.604 176.600 -0.198 0.000 1.048 41 K CA 1.328 57.484 56.287 -0.218 0.000 0.930 41 K CB 0.071 32.460 32.500 -0.185 0.000 0.714 41 K HN 0.034 nan 8.250 nan 0.000 0.438 42 I N 1.718 122.120 120.570 -0.280 0.000 2.163 42 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 42 I C 2.413 178.455 176.117 -0.124 0.000 1.085 42 I CA 1.528 62.694 61.300 -0.222 0.000 1.347 42 I CB -1.225 36.616 38.000 -0.264 0.000 1.044 42 I HN 0.340 nan 8.210 nan 0.000 0.408 43 E N 1.127 121.263 120.200 -0.108 0.000 2.077 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 43 E C 2.150 178.712 176.600 -0.063 0.000 0.989 43 E CA 2.301 58.659 56.400 -0.070 0.000 0.800 43 E CB -0.223 29.443 29.700 -0.057 0.000 0.746 43 E HN 0.583 nan 8.360 nan 0.000 0.452 44 T N -1.679 112.830 114.554 -0.075 0.000 2.821 44 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 44 T C 2.029 176.699 174.700 -0.051 0.000 1.046 44 T CA 1.190 63.253 62.100 -0.061 0.000 1.139 44 T CB -0.553 68.273 68.868 -0.069 0.000 0.871 44 T HN 0.205 nan 8.240 nan 0.000 0.454 45 A N 1.675 124.460 122.820 -0.059 0.000 1.969 45 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 45 A C 2.372 179.935 177.584 -0.036 0.000 1.169 45 A CA 1.635 53.645 52.037 -0.044 0.000 0.635 45 A CB -0.600 18.371 19.000 -0.049 0.000 0.810 45 A HN 0.559 nan 8.150 nan 0.000 0.445 46 K N -0.731 119.644 120.400 -0.040 0.000 2.044 46 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 46 K C 0.674 177.260 176.600 -0.024 0.000 1.049 46 K CA 1.520 57.789 56.287 -0.030 0.000 0.945 46 K CB -0.071 32.410 32.500 -0.033 0.000 0.724 46 K HN 0.561 nan 8.250 nan 0.000 0.440 47 N N -0.596 118.089 118.700 -0.026 0.000 2.241 47 N HA 0.174 4.914 4.740 -0.000 0.000 0.238 47 N C -1.147 174.351 175.510 -0.020 0.000 1.244 47 N CA 0.003 53.040 53.050 -0.021 0.000 0.880 47 N CB 1.786 40.261 38.487 -0.020 0.000 1.179 47 N HN 0.306 nan 8.380 nan 0.000 0.513 48 G N -0.165 108.622 108.800 -0.022 0.000 2.690 48 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 48 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 48 G C 0.007 174.893 174.900 -0.023 0.000 1.277 48 G CA -0.696 44.392 45.100 -0.020 0.000 0.799 48 G HN 0.613 nan 8.290 nan 0.000 0.613 49 G N -0.218 108.569 108.800 -0.021 0.000 2.631 49 G HA2 0.490 4.450 3.960 -0.000 0.000 0.504 49 G HA3 0.490 4.450 3.960 -0.000 0.000 0.504 49 G C -0.452 174.432 174.900 -0.028 0.000 1.306 49 G CA 0.391 45.477 45.100 -0.023 0.000 0.897 49 G HN 2.812 nan 8.290 nan 0.000 0.520 50 N N -2.171 116.511 118.700 -0.030 0.000 2.509 50 N HA 0.667 5.407 4.740 -0.000 0.000 0.280 50 N C 0.864 176.344 175.510 -0.050 0.000 1.306 50 N CA -0.190 52.839 53.050 -0.035 0.000 0.782 50 N CB 1.725 40.200 38.487 -0.020 0.000 1.493 50 N HN 0.696 nan 8.380 nan 0.000 0.498 51 V N 0.053 119.926 119.914 -0.069 0.000 2.343 51 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 51 V C 2.452 178.510 176.094 -0.061 0.000 1.051 51 V CA 1.865 64.098 62.300 -0.111 0.000 1.036 51 V CB -0.777 30.933 31.823 -0.188 0.000 0.654 51 V HN 0.831 nan 8.190 nan 0.000 0.451 52 K N 0.128 120.513 120.400 -0.025 0.000 1.991 52 K HA -0.263 4.057 4.320 -0.000 0.000 0.212 52 K C 2.205 178.799 176.600 -0.008 0.000 1.049 52 K CA 2.092 58.376 56.287 -0.005 0.000 0.932 52 K CB -0.267 32.236 32.500 0.005 0.000 0.717 52 K HN 0.511 nan 8.250 nan 0.000 0.441 53 E N -0.093 120.101 120.200 -0.011 0.000 2.136 53 E HA -0.254 4.096 4.350 -0.000 0.000 0.208 53 E C 1.942 178.536 176.600 -0.010 0.000 1.035 53 E CA 2.089 58.484 56.400 -0.009 0.000 0.838 53 E CB -0.051 29.641 29.700 -0.012 0.000 0.748 53 E HN 0.175 nan 8.360 nan 0.000 0.459 54 V N 0.454 120.355 119.914 -0.021 0.000 2.323 54 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 54 V C 2.242 178.329 176.094 -0.011 0.000 1.041 54 V CA 1.716 64.003 62.300 -0.021 0.000 1.025 54 V CB -0.360 31.439 31.823 -0.039 0.000 0.656 54 V HN 0.308 nan 8.190 nan 0.000 0.451 55 M N 0.562 120.153 119.600 -0.015 0.000 2.080 55 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 55 M C 1.712 178.017 176.300 0.008 0.000 1.068 55 M CA 1.881 57.180 55.300 -0.002 0.000 1.109 55 M CB -0.861 31.742 32.600 0.004 0.000 1.342 55 M HN 0.297 nan 8.290 nan 0.000 0.405 56 D N -0.386 120.019 120.400 0.008 0.000 2.116 56 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 56 D C 1.976 178.289 176.300 0.022 0.000 0.998 56 D CA 1.525 55.534 54.000 0.015 0.000 0.836 56 D CB -0.421 40.385 40.800 0.011 0.000 0.951 56 D HN 0.584 nan 8.370 nan 0.000 0.449 57 Q N -0.060 119.750 119.800 0.017 0.000 2.084 57 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 57 Q C 2.050 178.072 176.000 0.037 0.000 0.978 57 Q CA 1.493 57.309 55.803 0.022 0.000 0.844 57 Q CB -0.057 28.689 28.738 0.013 0.000 0.898 57 Q HN 0.219 nan 8.270 nan 0.000 0.426 58 A N 0.958 123.800 122.820 0.036 0.000 1.902 58 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 58 A C 2.040 179.679 177.584 0.092 0.000 1.181 58 A CA 1.061 53.132 52.037 0.057 0.000 0.623 58 A CB -0.756 18.268 19.000 0.039 0.000 0.818 58 A HN 0.495 nan 8.150 nan 0.000 0.443 59 L N -0.682 120.579 121.223 0.064 0.000 1.994 59 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 59 L C 2.714 179.667 176.870 0.138 0.000 1.071 59 L CA 2.268 57.154 54.840 0.076 0.000 0.745 59 L CB -0.428 41.650 42.059 0.031 0.000 0.892 59 L HN 0.709 nan 8.230 nan 0.000 0.431 60 E N 0.034 120.289 120.200 0.092 0.000 2.070 60 E HA -0.309 4.040 4.350 -0.000 0.000 0.197 60 E C 1.899 178.555 176.600 0.094 0.000 1.004 60 E CA 1.982 58.433 56.400 0.084 0.000 0.805 60 E CB -0.087 29.643 29.700 0.049 0.000 0.744 60 E HN 0.518 nan 8.360 nan 0.000 0.451 61 E N -0.777 119.477 120.200 0.090 0.000 2.106 61 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 61 E C 1.888 178.541 176.600 0.088 0.000 0.984 61 E CA 1.053 57.491 56.400 0.064 0.000 0.806 61 E CB -0.246 29.484 29.700 0.051 0.000 0.750 61 E HN 0.439 nan 8.360 nan 0.000 0.458 62 Y N 1.102 121.433 120.300 0.052 0.000 2.224 62 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 62 Y C 1.881 177.870 175.900 0.148 0.000 1.146 62 Y CA 1.321 59.501 58.100 0.133 0.000 1.182 62 Y CB -0.061 38.500 38.460 0.169 0.000 0.983 62 Y HN -0.060 nan 8.280 nan 0.000 0.524 63 I N -0.275 120.462 120.570 0.278 0.000 2.333 63 I HA -0.228 3.941 4.170 -0.000 0.000 0.246 63 I C 2.506 178.637 176.117 0.022 0.000 1.106 63 I CA 1.001 62.405 61.300 0.174 0.000 1.411 63 I CB -0.327 37.786 38.000 0.188 0.000 1.082 63 I HN 0.087 nan 8.210 nan 0.000 0.420 64 R N 0.607 121.109 120.500 0.004 0.000 2.105 64 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 64 R C 2.269 178.495 176.300 -0.122 0.000 1.135 64 R CA 1.519 57.593 56.100 -0.044 0.000 0.967 64 R CB -0.207 30.074 30.300 -0.032 0.000 0.861 64 R HN 0.300 nan 8.270 nan 0.000 0.442 65 K N -0.385 119.880 120.400 -0.224 0.000 2.021 65 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 65 K C 1.307 177.605 176.600 -0.504 0.000 1.047 65 K CA 1.340 57.366 56.287 -0.434 0.000 0.943 65 K CB 0.045 32.137 32.500 -0.680 0.000 0.725 65 K HN 0.098 nan 8.250 nan 0.000 0.439 66 Y N -0.213 119.903 120.300 -0.308 0.000 2.509 66 Y HA 0.239 4.789 4.550 -0.000 0.000 0.270 66 Y C 0.587 176.391 175.900 -0.159 0.000 1.103 66 Y CA 0.210 58.135 58.100 -0.291 0.000 1.278 66 Y CB 0.691 38.834 38.460 -0.529 0.000 1.087 66 Y HN -0.066 nan 8.280 nan 0.000 0.542 67 L N 1.293 122.519 121.223 0.004 0.000 3.025 67 L HA 0.265 4.605 4.340 -0.000 0.000 0.307 67 L C -1.836 175.042 176.870 0.012 0.000 1.303 67 L CA -0.975 53.885 54.840 0.032 0.000 0.817 67 L CB 0.959 43.064 42.059 0.077 0.000 1.227 67 L HN -0.117 nan 8.230 nan 0.000 0.571 68 P HA -0.200 nan 4.420 nan 0.000 0.218 68 P C 0.810 178.108 177.300 -0.003 0.000 1.148 68 P CA 1.434 64.523 63.100 -0.018 0.000 0.822 68 P CB 0.138 31.817 31.700 -0.035 0.000 0.784 69 D N 0.529 120.931 120.400 0.002 0.000 2.182 69 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 69 D C 1.474 177.782 176.300 0.013 0.000 0.986 69 D CA 1.157 55.161 54.000 0.007 0.000 0.847 69 D CB -0.610 40.196 40.800 0.009 0.000 0.942 69 D HN 0.171 nan 8.370 nan 0.000 0.467 70 K N 0.526 120.939 120.400 0.021 0.000 2.296 70 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 70 K C 1.443 178.059 176.600 0.025 0.000 1.048 70 K CA 0.090 56.393 56.287 0.027 0.000 0.966 70 K CB 0.022 32.547 32.500 0.041 0.000 0.754 70 K HN 0.399 nan 8.250 nan 0.000 0.466 71 L N 0.000 121.237 121.223 0.023 0.000 2.949 71 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 71 L CA 0.000 54.852 54.840 0.021 0.000 0.813 71 L CB 0.000 42.072 42.059 0.023 0.000 0.961 71 L HN 0.000 nan 8.230 nan 0.000 0.502