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 1bde_1_A DATA FIRST_RESID 50 DATA SEQUENCE YGDTWAGVEA IIRILQQLLF IHFRIGCRHS RIG 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 50 Y HA 0.000 4.579 4.550 0.048 0.000 0.201 50 Y C 0.000 175.942 175.900 0.070 0.000 1.272 50 Y CA 0.000 58.132 58.100 0.052 0.000 1.940 50 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 51 G N 3.130 112.063 108.800 0.222 0.000 2.335 51 G HA2 -0.085 3.970 3.960 0.158 0.000 0.268 51 G HA3 -0.085 4.008 3.960 0.221 0.000 0.268 51 G C 0.509 175.495 174.900 0.142 0.000 1.228 51 G CA 0.106 45.317 45.100 0.186 0.000 0.968 51 G HN -0.243 8.185 8.290 0.231 0.000 0.459 52 D N 5.158 125.613 120.400 0.092 0.000 2.339 52 D HA -0.503 4.161 4.640 0.040 0.000 0.189 52 D C 1.025 177.331 176.300 0.009 0.000 1.022 52 D CA 3.396 57.422 54.000 0.043 0.000 0.884 52 D CB -0.665 40.150 40.800 0.026 0.000 0.916 52 D HN 0.275 8.702 8.370 0.095 0.000 0.453 53 T N -3.511 111.035 114.554 -0.014 0.000 2.698 53 T HA -0.228 4.042 4.350 -0.132 0.000 0.260 53 T C 2.187 176.788 174.700 -0.165 0.000 1.044 53 T CA 2.827 64.845 62.100 -0.136 0.000 1.149 53 T CB -0.696 68.038 68.868 -0.222 0.000 0.864 53 T HN 0.073 8.310 8.240 0.016 0.013 0.419 54 W N 2.312 123.608 121.300 -0.006 0.000 2.353 54 W HA -0.302 4.349 4.660 -0.013 0.000 0.319 54 W C 1.771 178.272 176.519 -0.031 0.000 1.207 54 W CA 2.557 59.894 57.345 -0.013 0.000 1.291 54 W CB -0.328 29.130 29.460 -0.003 0.000 1.159 54 W HN -0.356 7.875 8.180 0.086 0.000 0.478 55 A N -2.822 120.133 122.820 0.226 0.000 1.902 55 A HA -0.255 4.094 4.320 0.049 0.000 0.217 55 A C 2.294 179.892 177.584 0.024 0.000 1.181 55 A CA 3.039 55.116 52.037 0.067 0.000 0.623 55 A CB -1.099 17.900 19.000 -0.002 0.000 0.818 55 A HN 0.609 8.814 8.150 0.258 0.099 0.443 56 G N -1.669 107.141 108.800 0.017 0.000 2.418 56 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.217 56 G HA3 -0.244 3.830 3.960 -0.024 -0.129 0.217 56 G C 1.492 176.378 174.900 -0.025 0.000 1.158 56 G CA 1.940 47.031 45.100 -0.015 0.000 0.771 56 G HN -0.389 7.804 8.290 0.034 0.117 0.545 57 V N 1.881 121.776 119.914 -0.032 0.000 2.591 57 V HA -0.313 3.776 4.120 -0.052 0.000 0.249 57 V C 2.054 178.155 176.094 0.012 0.000 1.053 57 V CA 4.003 66.277 62.300 -0.043 0.000 1.068 57 V CB -0.163 31.582 31.823 -0.129 0.000 0.689 57 V HN 0.054 8.041 8.190 -0.033 0.184 0.462 58 E N -0.817 119.424 120.200 0.067 0.000 2.274 58 E HA -0.299 4.102 4.350 0.085 0.000 0.194 58 E C 1.585 178.194 176.600 0.015 0.000 0.996 58 E CA 2.153 58.599 56.400 0.076 0.000 0.840 58 E CB -0.338 29.431 29.700 0.115 0.000 0.772 58 E HN 0.372 8.596 8.360 0.088 0.189 0.491 59 A N -1.761 121.056 122.820 -0.005 0.000 1.935 59 A HA -0.061 4.241 4.320 -0.030 0.000 0.214 59 A C 1.838 179.403 177.584 -0.033 0.000 1.178 59 A CA 2.872 54.893 52.037 -0.027 0.000 0.640 59 A CB -0.057 18.922 19.000 -0.034 0.000 0.825 59 A HN -0.410 7.588 8.150 0.002 0.153 0.447 60 I N -4.897 115.653 120.570 -0.033 0.000 2.500 60 I HA -0.282 3.860 4.170 -0.047 0.000 0.252 60 I C 1.554 177.639 176.117 -0.053 0.000 1.142 60 I CA 3.084 64.358 61.300 -0.045 0.000 1.451 60 I CB 0.027 38.000 38.000 -0.045 0.000 1.093 60 I HN -0.638 7.467 8.210 -0.027 0.089 0.430 61 I N 0.742 121.290 120.570 -0.038 0.000 2.423 61 I HA -0.556 3.584 4.170 -0.050 0.000 0.254 61 I C 2.051 178.127 176.117 -0.067 0.000 1.151 61 I CA 4.156 65.433 61.300 -0.039 0.000 1.421 61 I CB -0.568 37.434 38.000 0.003 0.000 1.079 61 I HN 0.340 8.412 8.210 -0.024 0.124 0.431 62 R N -1.322 119.143 120.500 -0.059 0.000 2.057 62 R HA -0.298 3.997 4.340 -0.076 0.000 0.229 62 R C 2.335 178.553 176.300 -0.137 0.000 1.136 62 R CA 3.774 59.827 56.100 -0.079 0.000 0.952 62 R CB -0.174 30.099 30.300 -0.045 0.000 0.848 62 R HN -0.509 7.583 8.270 -0.043 0.153 0.430 63 I N -2.642 117.861 120.570 -0.112 0.000 2.439 63 I HA -0.221 3.868 4.170 -0.135 0.000 0.251 63 I C 1.683 177.696 176.117 -0.173 0.000 1.139 63 I CA 2.565 63.789 61.300 -0.127 0.000 1.438 63 I CB -0.763 37.190 38.000 -0.078 0.000 1.085 63 I HN -0.834 7.326 8.210 -0.083 0.000 0.427 64 L N 0.287 121.413 121.223 -0.161 0.000 2.141 64 L HA -0.291 3.961 4.340 -0.147 0.000 0.209 64 L C 1.889 178.593 176.870 -0.276 0.000 1.094 64 L CA 3.165 57.905 54.840 -0.167 0.000 0.763 64 L CB -0.578 41.414 42.059 -0.111 0.000 0.908 64 L HN 0.112 8.249 8.230 -0.130 0.015 0.437 65 Q N -1.461 118.109 119.800 -0.382 0.000 2.020 65 Q HA -0.325 3.720 4.340 -0.491 0.000 0.198 65 Q C 2.509 177.580 176.000 -1.549 0.000 0.974 65 Q CA 3.158 58.510 55.803 -0.752 0.000 0.829 65 Q CB -0.389 28.047 28.738 -0.504 0.000 0.894 65 Q HN -0.445 7.541 8.270 -0.292 0.108 0.433 66 Q N -0.074 119.070 119.800 -1.093 0.000 2.152 66 Q HA -0.344 3.428 4.340 -0.946 0.000 0.206 66 Q C 2.873 178.652 176.000 -0.367 0.000 0.985 66 Q CA 3.328 58.693 55.803 -0.730 0.000 0.863 66 Q CB 0.052 28.628 28.738 -0.269 0.000 0.904 66 Q HN -0.196 7.670 8.270 -0.673 0.000 0.422 67 L N -4.193 116.857 121.223 -0.289 0.000 2.341 67 L HA -0.108 4.206 4.340 -0.043 0.000 0.214 67 L C 1.318 178.139 176.870 -0.082 0.000 1.115 67 L CA 1.486 56.258 54.840 -0.115 0.000 0.820 67 L CB 0.024 42.027 42.059 -0.094 0.000 0.944 67 L HN 0.243 8.150 8.230 -0.332 0.124 0.452 68 L N -1.386 119.729 121.223 -0.179 0.000 2.554 68 L HA -0.097 4.169 4.340 -0.123 0.000 0.226 68 L C 0.198 177.173 176.870 0.176 0.000 1.137 68 L CA 1.415 56.195 54.840 -0.099 0.000 0.863 68 L CB -0.374 41.608 42.059 -0.128 0.000 0.985 68 L HN -0.408 7.362 8.230 -0.353 0.248 0.451 69 F N -2.859 117.150 119.950 0.098 0.000 2.317 69 F HA -0.002 4.680 4.527 0.257 0.000 0.293 69 F C 2.425 178.402 175.800 0.294 0.000 1.085 69 F CA -0.313 57.806 58.000 0.197 0.000 1.390 69 F CB -0.113 38.946 39.000 0.098 0.000 1.077 69 F HN -0.473 7.676 8.300 -0.049 0.122 0.517 70 I N -1.613 119.184 120.570 0.379 0.000 2.248 70 I HA -0.624 3.696 4.170 0.250 0.000 0.248 70 I C 0.683 176.983 176.117 0.304 0.000 1.107 70 I CA 3.977 65.441 61.300 0.274 0.000 1.373 70 I CB -1.191 36.908 38.000 0.165 0.000 1.055 70 I HN -0.616 7.759 8.210 0.275 0.000 0.418 71 H N -0.794 118.376 119.070 0.167 0.000 2.457 71 H HA -0.355 4.256 4.556 0.091 0.000 0.297 71 H C 1.868 177.283 175.328 0.145 0.000 1.092 71 H CA 2.195 58.323 56.048 0.132 0.000 1.309 71 H CB -0.535 29.302 29.762 0.124 0.000 1.382 71 H HN -0.184 8.371 8.280 0.477 0.011 0.535 72 F N -0.578 119.279 119.950 -0.155 0.000 2.615 72 F HA 0.074 4.358 4.527 -0.405 0.000 0.297 72 F C -0.003 175.756 175.800 -0.068 0.000 1.124 72 F CA 1.584 59.429 58.000 -0.258 0.000 1.451 72 F CB 0.659 39.567 39.000 -0.153 0.000 1.103 72 F HN 0.129 8.593 8.300 0.537 0.158 0.569 73 R N -2.430 118.157 120.500 0.144 0.000 2.265 73 R HA -0.062 4.323 4.340 0.076 0.000 0.194 73 R C 0.882 177.203 176.300 0.035 0.000 0.931 73 R CA 1.802 57.961 56.100 0.099 0.000 1.032 73 R CB 0.747 31.142 30.300 0.158 0.000 0.980 73 R HN -0.023 8.180 8.270 0.220 0.199 0.497 74 I N -1.072 119.519 120.570 0.036 0.000 2.685 74 I HA -0.041 4.167 4.170 0.064 0.000 0.251 74 I C 1.370 177.493 176.117 0.010 0.000 1.102 74 I CA 2.506 63.837 61.300 0.051 0.000 1.442 74 I CB 0.562 38.616 38.000 0.090 0.000 1.194 74 I HN 0.310 8.390 8.210 0.055 0.162 0.448 75 G N 0.011 108.765 108.800 -0.077 0.000 2.524 75 G HA2 -0.235 3.675 3.960 -0.082 0.000 0.215 75 G HA3 -0.235 3.614 3.960 -0.185 0.000 0.215 75 G C 0.424 175.219 174.900 -0.176 0.000 1.239 75 G CA 2.701 47.721 45.100 -0.133 0.000 0.798 75 G HN 0.342 8.455 8.290 -0.091 0.122 0.557 76 C N -0.995 118.104 119.300 -0.335 0.000 2.452 76 C HA -0.157 4.132 4.460 -0.286 0.000 0.300 76 C C 0.124 175.006 174.990 -0.179 0.000 1.509 76 C CA 2.317 61.125 59.018 -0.349 0.000 1.722 76 C CB -0.490 26.832 27.740 -0.696 0.000 1.591 76 C HN -0.102 7.847 8.230 -0.468 0.000 0.592 77 R N -0.305 120.139 120.500 -0.094 0.000 2.428 77 R HA 0.071 4.388 4.340 -0.039 0.000 0.193 77 R C 1.286 177.605 176.300 0.031 0.000 0.852 77 R CA 1.144 57.226 56.100 -0.030 0.000 1.055 77 R CB 0.918 31.207 30.300 -0.017 0.000 1.343 77 R HN -0.608 7.467 8.270 -0.085 0.144 0.655 78 H N -0.386 118.647 119.070 -0.060 0.000 2.448 78 H HA 0.119 4.656 4.556 -0.032 0.000 0.292 78 H C 0.802 176.103 175.328 -0.045 0.000 1.035 78 H CA 1.876 57.899 56.048 -0.042 0.000 1.349 78 H CB 1.268 31.011 29.762 -0.032 0.000 1.425 78 H HN -0.010 8.219 8.280 0.098 0.109 0.539 79 S N -2.368 113.354 115.700 0.037 0.000 2.809 79 S HA 0.116 4.584 4.470 -0.004 0.000 0.248 79 S C -0.259 174.314 174.600 -0.045 0.000 1.071 79 S CA -0.499 57.678 58.200 -0.037 0.000 1.059 79 S CB -0.082 63.043 63.200 -0.124 0.000 0.923 79 S HN -0.127 8.188 8.310 0.009 0.000 0.516 80 R N 4.416 124.895 120.500 -0.036 0.000 3.441 80 R HA -0.024 4.273 4.340 -0.072 0.000 0.225 80 R C -0.433 175.848 176.300 -0.032 0.000 1.756 80 R CA -1.272 54.797 56.100 -0.052 0.000 1.504 80 R CB -2.308 27.958 30.300 -0.057 0.000 1.183 80 R HN 0.136 8.398 8.270 -0.014 0.000 0.567 81 I N 1.848 122.402 120.570 -0.027 0.000 2.528 81 I HA 0.015 4.177 4.170 -0.014 0.000 0.276 81 I C -0.216 175.888 176.117 -0.021 0.000 1.056 81 I CA -1.082 60.207 61.300 -0.018 0.000 1.858 81 I CB -3.183 34.809 38.000 -0.014 0.000 1.448 81 I HN -0.241 7.827 8.210 -0.031 0.124 0.776 82 G N 0.000 108.786 108.800 -0.023 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 82 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 82 G HN 0.000 8.192 8.290 -0.025 0.083 0.925