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 2e5t_1_A DATA FIRST_RESID 88 DATA SEQUENCE IDVLRAKAAK ERAERRLQSQ QDDIDFKRAE LALKRAMNRL SVAEMK 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 88 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 88 I C 0.000 176.115 176.117 -0.003 0.000 1.063 88 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 88 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 89 D N 4.599 124.997 120.400 -0.003 0.000 2.342 89 D HA 0.081 4.719 4.640 -0.003 0.000 0.260 89 D C 0.499 176.797 176.300 -0.003 0.000 1.278 89 D CA 0.065 54.063 54.000 -0.003 0.000 0.910 89 D CB 0.559 41.357 40.800 -0.003 0.000 1.079 89 D HN -0.062 8.306 8.370 -0.004 0.000 0.496 90 V N 6.897 126.809 119.914 -0.003 0.000 2.453 90 V HA -0.459 3.659 4.120 -0.003 0.000 0.252 90 V C 1.291 177.384 176.094 -0.003 0.000 1.068 90 V CA 2.825 65.124 62.300 -0.003 0.000 1.070 90 V CB 0.420 32.242 31.823 -0.002 0.000 0.664 90 V HN 0.345 8.533 8.190 -0.002 0.000 0.461 91 L N -2.511 118.711 121.223 -0.002 0.000 1.989 91 L HA -0.389 3.950 4.340 -0.002 0.000 0.211 91 L C 2.004 178.873 176.870 -0.002 0.000 1.071 91 L CA 3.857 58.696 54.840 -0.002 0.000 0.749 91 L CB -0.491 41.567 42.059 -0.002 0.000 0.890 91 L HN -0.133 8.068 8.230 -0.002 0.027 0.431 92 R N -1.729 118.769 120.500 -0.003 0.000 2.073 92 R HA -0.414 3.924 4.340 -0.003 0.000 0.234 92 R C 2.112 178.410 176.300 -0.004 0.000 1.134 92 R CA 3.305 59.403 56.100 -0.004 0.000 0.952 92 R CB -0.457 29.841 30.300 -0.004 0.000 0.850 92 R HN -0.552 7.717 8.270 -0.003 0.000 0.433 93 A N -1.018 121.799 122.820 -0.005 0.000 1.948 93 A HA -0.281 4.034 4.320 -0.007 0.000 0.220 93 A C 2.071 179.652 177.584 -0.005 0.000 1.177 93 A CA 3.221 55.254 52.037 -0.006 0.000 0.636 93 A CB -1.002 17.994 19.000 -0.006 0.000 0.815 93 A HN -0.228 7.919 8.150 -0.004 0.000 0.449 94 K N -1.508 118.889 120.400 -0.004 0.000 2.025 94 K HA -0.259 4.059 4.320 -0.003 0.000 0.207 94 K C 1.999 178.598 176.600 -0.002 0.000 1.049 94 K CA 2.772 59.057 56.287 -0.003 0.000 0.933 94 K CB 0.120 32.620 32.500 -0.001 0.000 0.714 94 K HN -0.170 8.067 8.250 -0.003 0.011 0.438 95 A N -1.614 121.205 122.820 -0.002 0.000 1.940 95 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 95 A C 2.158 179.741 177.584 -0.002 0.000 1.176 95 A CA 2.973 55.009 52.037 -0.002 0.000 0.631 95 A CB -0.872 18.127 19.000 -0.002 0.000 0.814 95 A HN -0.095 8.053 8.150 -0.002 0.000 0.446 96 A N -2.115 120.702 122.820 -0.004 0.000 1.897 96 A HA -0.257 4.060 4.320 -0.005 0.000 0.215 96 A C 1.921 179.501 177.584 -0.007 0.000 1.181 96 A CA 2.926 54.959 52.037 -0.006 0.000 0.620 96 A CB -0.758 18.237 19.000 -0.009 0.000 0.821 96 A HN 0.044 8.180 8.150 -0.005 0.012 0.443 97 K N -1.334 119.062 120.400 -0.006 0.000 2.103 97 K HA -0.424 3.890 4.320 -0.009 0.000 0.207 97 K C 2.372 178.972 176.600 -0.001 0.000 1.048 97 K CA 3.979 60.263 56.287 -0.006 0.000 0.930 97 K CB -0.161 32.336 32.500 -0.005 0.000 0.716 97 K HN -0.341 7.906 8.250 -0.006 0.000 0.444 98 E N -1.513 118.687 120.200 0.001 0.000 2.107 98 E HA -0.269 4.084 4.350 0.006 0.000 0.191 98 E C 2.387 178.990 176.600 0.005 0.000 0.982 98 E CA 3.134 59.537 56.400 0.004 0.000 0.809 98 E CB 0.008 29.710 29.700 0.003 0.000 0.756 98 E HN -0.253 8.095 8.360 -0.001 0.012 0.459 99 R N -0.829 119.673 120.500 0.003 0.000 2.075 99 R HA -0.204 4.139 4.340 0.005 0.000 0.232 99 R C 2.281 178.584 176.300 0.005 0.000 1.126 99 R CA 2.791 58.893 56.100 0.003 0.000 0.963 99 R CB -0.016 30.284 30.300 0.001 0.000 0.858 99 R HN -0.442 7.746 8.270 0.000 0.083 0.435 100 A N -1.141 121.680 122.820 0.001 0.000 1.930 100 A HA -0.247 4.074 4.320 0.002 0.000 0.217 100 A C 1.918 179.510 177.584 0.013 0.000 1.175 100 A CA 3.231 55.268 52.037 0.001 0.000 0.627 100 A CB -0.693 18.298 19.000 -0.014 0.000 0.815 100 A HN 0.491 8.640 8.150 -0.002 0.000 0.443 101 E N -1.330 118.878 120.200 0.014 0.000 2.077 101 E HA -0.328 4.042 4.350 0.034 0.000 0.193 101 E C 2.711 179.329 176.600 0.030 0.000 0.989 101 E CA 2.961 59.376 56.400 0.025 0.000 0.800 101 E CB -0.198 29.514 29.700 0.019 0.000 0.746 101 E HN -0.418 7.947 8.360 0.008 0.000 0.452 102 R N -1.157 119.356 120.500 0.022 0.000 2.075 102 R HA -0.244 4.109 4.340 0.021 0.000 0.232 102 R C 2.780 179.096 176.300 0.026 0.000 1.126 102 R CA 2.394 58.506 56.100 0.021 0.000 0.963 102 R CB -0.103 30.206 30.300 0.014 0.000 0.858 102 R HN -0.533 7.747 8.270 0.016 0.000 0.435 103 R N -1.141 119.375 120.500 0.027 0.000 2.092 103 R HA -0.268 4.088 4.340 0.027 0.000 0.231 103 R C 2.516 178.847 176.300 0.051 0.000 1.119 103 R CA 2.525 58.644 56.100 0.032 0.000 0.970 103 R CB -0.408 29.907 30.300 0.026 0.000 0.864 103 R HN -0.560 7.723 8.270 0.022 0.000 0.440 104 L N -0.668 120.596 121.223 0.068 0.000 2.081 104 L HA -0.322 4.111 4.340 0.155 0.000 0.212 104 L C 0.878 177.800 176.870 0.088 0.000 1.080 104 L CA 2.696 57.606 54.840 0.117 0.000 0.754 104 L CB -0.161 41.984 42.059 0.144 0.000 0.893 104 L HN -0.087 8.176 8.230 0.055 0.000 0.433 105 Q N -2.352 117.481 119.800 0.055 0.000 2.181 105 Q HA -0.231 4.127 4.340 0.029 0.000 0.205 105 Q C 0.591 176.607 176.000 0.025 0.000 0.980 105 Q CA 1.320 57.142 55.803 0.033 0.000 0.862 105 Q CB 0.113 28.865 28.738 0.024 0.000 0.905 105 Q HN -0.606 7.579 8.270 0.050 0.116 0.429 106 S N -0.983 114.736 115.700 0.031 0.000 2.546 106 S HA -0.167 4.313 4.470 0.017 0.000 0.290 106 S C -0.161 174.451 174.600 0.021 0.000 1.290 106 S CA 0.545 58.760 58.200 0.024 0.000 1.069 106 S CB 0.464 63.681 63.200 0.028 0.000 0.846 106 S HN -0.461 7.721 8.310 0.038 0.151 0.495 107 Q N 5.165 124.970 119.800 0.009 0.000 2.259 107 Q HA -0.040 4.296 4.340 -0.006 0.000 0.201 107 Q C 1.519 177.521 176.000 0.004 0.000 0.938 107 Q CA 1.437 57.240 55.803 -0.000 0.000 0.872 107 Q CB 0.350 29.083 28.738 -0.008 0.000 0.971 107 Q HN 0.329 8.604 8.270 0.008 0.000 0.494 108 Q N -1.224 118.581 119.800 0.007 0.000 2.226 108 Q HA -0.171 4.172 4.340 0.005 0.000 0.204 108 Q C 0.797 176.806 176.000 0.015 0.000 0.975 108 Q CA 1.766 57.574 55.803 0.008 0.000 0.866 108 Q CB 0.107 28.850 28.738 0.008 0.000 0.915 108 Q HN 0.098 8.372 8.270 0.007 0.000 0.440 109 D N -0.395 120.018 120.400 0.022 0.000 2.934 109 D HA 0.100 4.756 4.640 0.027 0.000 0.237 109 D C -0.630 175.697 176.300 0.045 0.000 1.158 109 D CA -0.269 53.751 54.000 0.032 0.000 0.971 109 D CB -1.841 38.981 40.800 0.036 0.000 1.123 109 D HN -0.269 8.086 8.370 0.022 0.028 0.467 110 D N 0.485 120.905 120.400 0.034 0.000 2.221 110 D HA -0.276 4.386 4.640 0.036 0.000 0.204 110 D C 0.389 176.728 176.300 0.065 0.000 0.982 110 D CA 2.447 56.470 54.000 0.039 0.000 0.857 110 D CB 0.468 41.279 40.800 0.018 0.000 0.934 110 D HN -0.259 8.038 8.370 0.023 0.087 0.475 111 I N -7.845 112.757 120.570 0.054 0.000 3.837 111 I HA 0.214 4.423 4.170 0.066 0.000 0.332 111 I C -0.865 175.286 176.117 0.057 0.000 1.484 111 I CA -0.040 61.293 61.300 0.055 0.000 1.223 111 I CB -0.736 37.285 38.000 0.034 0.000 1.257 111 I HN -0.445 7.756 8.210 0.041 0.033 0.421 112 D N 2.085 122.536 120.400 0.085 0.000 2.434 112 D HA 0.014 4.677 4.640 0.040 0.000 0.288 112 D C 0.533 176.887 176.300 0.089 0.000 1.083 112 D CA 0.738 54.780 54.000 0.070 0.000 0.903 112 D CB 1.305 42.143 40.800 0.064 0.000 1.476 112 D HN -0.411 7.927 8.370 0.113 0.100 0.502 113 F N 1.690 121.640 119.950 -0.000 0.000 2.192 113 F HA -0.539 3.988 4.527 -0.000 0.000 0.301 113 F C 1.113 176.913 175.800 -0.000 0.000 1.079 113 F CA 3.852 61.852 58.000 -0.000 0.000 1.303 113 F CB 0.278 39.278 39.000 -0.000 0.000 1.024 113 F HN -0.390 8.072 8.300 0.270 0.000 0.494 114 K N -0.984 119.428 120.400 0.019 0.000 2.002 114 K HA -0.366 3.882 4.320 -0.120 0.000 0.209 114 K C 2.454 178.976 176.600 -0.130 0.000 1.048 114 K CA 3.583 59.831 56.287 -0.065 0.000 0.930 114 K CB -0.394 32.125 32.500 0.030 0.000 0.714 114 K HN 0.090 8.407 8.250 0.150 0.023 0.438 115 R N -1.045 119.411 120.500 -0.074 0.000 2.073 115 R HA -0.259 4.043 4.340 -0.063 0.000 0.234 115 R C 2.229 178.465 176.300 -0.106 0.000 1.134 115 R CA 2.858 58.916 56.100 -0.070 0.000 0.952 115 R CB -0.489 29.791 30.300 -0.034 0.000 0.850 115 R HN -0.567 7.683 8.270 -0.032 0.000 0.433 116 A N -2.218 120.526 122.820 -0.127 0.000 2.019 116 A HA -0.222 4.043 4.320 -0.092 0.000 0.219 116 A C 1.940 179.390 177.584 -0.223 0.000 1.164 116 A CA 2.879 54.832 52.037 -0.140 0.000 0.644 116 A CB -0.955 17.983 19.000 -0.104 0.000 0.805 116 A HN 0.380 8.467 8.150 -0.105 0.000 0.449 117 E N -0.340 119.645 120.200 -0.359 0.000 2.046 117 E HA -0.234 3.883 4.350 -0.388 0.000 0.190 117 E C 2.065 178.543 176.600 -0.202 0.000 0.982 117 E CA 2.640 58.806 56.400 -0.390 0.000 0.800 117 E CB -0.015 29.340 29.700 -0.575 0.000 0.756 117 E HN -0.544 7.438 8.360 -0.383 0.148 0.449 118 L N -0.661 120.470 121.223 -0.154 0.000 2.141 118 L HA -0.264 4.025 4.340 -0.085 0.000 0.209 118 L C 1.768 178.594 176.870 -0.074 0.000 1.094 118 L CA 2.590 57.374 54.840 -0.093 0.000 0.763 118 L CB -0.044 41.973 42.059 -0.070 0.000 0.908 118 L HN -0.550 7.578 8.230 -0.169 0.000 0.437 119 A N -0.408 122.365 122.820 -0.079 0.000 1.873 119 A HA -0.276 4.017 4.320 -0.045 0.000 0.215 119 A C 1.859 179.410 177.584 -0.054 0.000 1.186 119 A CA 3.227 55.230 52.037 -0.057 0.000 0.616 119 A CB -0.793 18.175 19.000 -0.053 0.000 0.823 119 A HN -0.028 8.049 8.150 -0.096 0.015 0.442 120 L N -1.767 119.414 121.223 -0.069 0.000 2.046 120 L HA -0.363 3.951 4.340 -0.042 0.000 0.208 120 L C 2.111 178.954 176.870 -0.046 0.000 1.077 120 L CA 3.148 57.955 54.840 -0.056 0.000 0.747 120 L CB -1.058 40.960 42.059 -0.068 0.000 0.896 120 L HN -0.324 7.851 8.230 -0.092 0.000 0.432 121 K N -1.508 118.859 120.400 -0.055 0.000 2.103 121 K HA -0.393 3.907 4.320 -0.034 0.000 0.207 121 K C 2.424 179.006 176.600 -0.031 0.000 1.048 121 K CA 3.290 59.553 56.287 -0.041 0.000 0.930 121 K CB -0.238 32.235 32.500 -0.045 0.000 0.716 121 K HN -0.389 7.817 8.250 -0.073 0.000 0.444 122 R N -1.524 118.956 120.500 -0.033 0.000 2.062 122 R HA -0.239 4.088 4.340 -0.022 0.000 0.229 122 R C 2.174 178.462 176.300 -0.021 0.000 1.128 122 R CA 3.083 59.168 56.100 -0.025 0.000 0.960 122 R CB 0.050 30.335 30.300 -0.025 0.000 0.855 122 R HN -0.527 7.616 8.270 -0.040 0.103 0.432 123 A N -0.217 122.589 122.820 -0.022 0.000 1.933 123 A HA -0.240 4.070 4.320 -0.015 0.000 0.218 123 A C 2.431 180.006 177.584 -0.015 0.000 1.175 123 A CA 2.991 55.018 52.037 -0.018 0.000 0.628 123 A CB -0.858 18.131 19.000 -0.019 0.000 0.814 123 A HN 0.201 8.335 8.150 -0.027 0.000 0.444 124 M N -1.950 117.641 119.600 -0.016 0.000 2.132 124 M HA -0.446 4.028 4.480 -0.011 0.000 0.263 124 M C 1.941 178.235 176.300 -0.011 0.000 1.065 124 M CA 4.090 59.382 55.300 -0.013 0.000 1.122 124 M CB -0.009 32.583 32.600 -0.014 0.000 1.365 124 M HN 0.159 8.423 8.290 -0.021 0.013 0.411 125 N N -0.521 118.172 118.700 -0.012 0.000 2.104 125 N HA -0.327 4.408 4.740 -0.009 0.000 0.190 125 N C 2.450 177.955 175.510 -0.009 0.000 1.024 125 N CA 3.168 56.212 53.050 -0.010 0.000 0.853 125 N CB -0.632 37.848 38.487 -0.011 0.000 1.008 125 N HN -0.479 7.892 8.380 -0.015 0.000 0.424 126 R N -0.640 119.854 120.500 -0.009 0.000 2.096 126 R HA -0.269 4.067 4.340 -0.007 0.000 0.235 126 R C 2.365 178.661 176.300 -0.007 0.000 1.127 126 R CA 3.094 59.189 56.100 -0.008 0.000 0.968 126 R CB -0.171 30.124 30.300 -0.009 0.000 0.861 126 R HN -0.416 7.848 8.270 -0.011 0.000 0.440 127 L N -0.166 121.052 121.223 -0.007 0.000 2.046 127 L HA -0.270 4.067 4.340 -0.005 0.000 0.208 127 L C 1.682 178.549 176.870 -0.004 0.000 1.077 127 L CA 3.044 57.880 54.840 -0.005 0.000 0.747 127 L CB -0.391 41.664 42.059 -0.006 0.000 0.896 127 L HN -0.377 7.747 8.230 -0.008 0.101 0.432 128 S N -0.799 114.898 115.700 -0.005 0.000 2.353 128 S HA -0.350 4.118 4.470 -0.003 0.000 0.222 128 S C 2.129 176.727 174.600 -0.004 0.000 1.035 128 S CA 3.851 62.049 58.200 -0.004 0.000 1.025 128 S CB -0.315 62.882 63.200 -0.004 0.000 0.902 128 S HN -0.451 7.856 8.310 -0.006 0.000 0.440 129 V N 1.050 120.961 119.914 -0.004 0.000 2.490 129 V HA -0.431 3.687 4.120 -0.003 0.000 0.250 129 V C 1.215 177.307 176.094 -0.003 0.000 1.061 129 V CA 3.404 65.702 62.300 -0.004 0.000 1.064 129 V CB -0.540 31.280 31.823 -0.004 0.000 0.670 129 V HN -0.570 7.617 8.190 -0.005 0.000 0.461 130 A N -1.367 121.451 122.820 -0.004 0.000 1.865 130 A HA -0.380 3.938 4.320 -0.003 0.000 0.217 130 A C 2.590 180.173 177.584 -0.003 0.000 1.191 130 A CA 3.091 55.126 52.037 -0.003 0.000 0.623 130 A CB -0.883 18.115 19.000 -0.003 0.000 0.826 130 A HN -0.301 7.744 8.150 -0.004 0.103 0.444 131 E N -0.073 120.126 120.200 -0.002 0.000 2.021 131 E HA -0.297 4.052 4.350 -0.002 0.000 0.200 131 E C 2.405 179.004 176.600 -0.002 0.000 1.015 131 E CA 2.637 59.036 56.400 -0.002 0.000 0.824 131 E CB 0.121 29.820 29.700 -0.002 0.000 0.762 131 E HN -0.569 7.790 8.360 -0.003 0.000 0.454 132 M N -1.291 118.307 119.600 -0.002 0.000 3.057 132 M HA 0.045 4.524 4.480 -0.001 0.000 0.246 132 M C -0.449 175.850 176.300 -0.002 0.000 1.289 132 M CA -0.596 54.703 55.300 -0.002 0.000 1.161 132 M CB -0.747 31.852 32.600 -0.002 0.000 1.302 132 M HN -0.740 7.549 8.290 -0.002 0.000 0.483 133 K N 0.000 120.399 120.400 -0.002 0.000 2.780 133 K HA 0.000 4.398 4.320 -0.002 -0.080 0.191 133 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 133 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 133 K HN 0.000 8.146 8.250 -0.002 0.103 0.543