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 2ijo_1_A DATA FIRST_RESID 49 DATA SEQUENCE STDMWIERTA DISWESDAEI TGSSERVDVR LDDDGNFQLM N 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.619 174.600 0.032 0.000 1.055 49 S CA 0.000 58.210 58.200 0.017 0.000 1.107 49 S CB 0.000 63.205 63.200 0.009 0.000 0.593 50 T N -1.774 112.809 114.554 0.049 0.000 2.905 50 T HA 0.771 5.121 4.350 0.001 0.000 0.283 50 T C -0.885 173.876 174.700 0.102 0.000 1.031 50 T CA -0.158 61.985 62.100 0.071 0.000 1.002 50 T CB 1.399 70.320 68.868 0.087 0.000 1.200 50 T HN 0.375 nan 8.240 nan 0.000 0.560 51 D N -0.142 120.327 120.400 0.115 0.000 2.398 51 D HA 0.276 4.917 4.640 0.001 0.000 0.210 51 D C 0.155 176.588 176.300 0.221 0.000 1.094 51 D CA 0.355 54.444 54.000 0.149 0.000 0.839 51 D CB 0.435 41.289 40.800 0.090 0.000 0.963 51 D HN 0.506 nan 8.370 nan 0.000 0.506 52 M N 0.071 119.797 119.600 0.210 0.000 2.572 52 M HA 0.501 4.981 4.480 0.001 0.000 0.299 52 M C -1.501 174.980 176.300 0.302 0.000 1.205 52 M CA -0.985 54.407 55.300 0.153 0.000 0.876 52 M CB 2.972 35.565 32.600 -0.012 0.000 1.728 52 M HN -0.066 nan 8.290 nan 0.000 0.458 53 W N 1.918 123.219 121.300 0.001 0.000 3.038 53 W HA 0.875 5.535 4.660 -0.000 0.000 0.347 53 W C -1.960 174.561 176.519 0.002 0.000 1.219 53 W CA -1.027 56.319 57.345 0.002 0.000 1.142 53 W CB 0.566 30.027 29.460 0.001 0.000 1.484 53 W HN 0.687 nan 8.180 nan 0.000 0.586 54 I N -0.706 119.961 120.570 0.162 0.000 2.785 54 I HA 0.752 4.923 4.170 0.001 0.000 0.302 54 I C -1.082 175.120 176.117 0.141 0.000 1.069 54 I CA -1.297 60.025 61.300 0.036 0.000 1.045 54 I CB 2.478 40.495 38.000 0.029 0.000 1.236 54 I HN 0.639 nan 8.210 nan 0.000 0.429 55 E N 3.610 123.852 120.200 0.071 0.000 2.274 55 E HA 0.357 4.708 4.350 0.001 0.000 0.269 55 E C -1.224 175.404 176.600 0.047 0.000 0.891 55 E CA -0.896 55.562 56.400 0.098 0.000 0.784 55 E CB 2.628 32.405 29.700 0.129 0.000 1.225 55 E HN 0.531 nan 8.360 nan 0.000 0.412 56 R N 1.253 121.780 120.500 0.046 0.000 2.640 56 R HA 0.043 4.384 4.340 0.001 0.000 0.270 56 R C 0.416 176.731 176.300 0.025 0.000 1.024 56 R CA 0.933 57.050 56.100 0.029 0.000 1.085 56 R CB 0.616 30.934 30.300 0.029 0.000 0.963 56 R HN 0.610 nan 8.270 nan 0.000 0.426 57 T N 0.945 115.508 114.554 0.015 0.000 3.009 57 T HA 0.417 4.768 4.350 0.001 0.000 0.267 57 T C -0.801 173.904 174.700 0.008 0.000 0.942 57 T CA 0.485 62.592 62.100 0.011 0.000 0.883 57 T CB 0.384 69.254 68.868 0.003 0.000 1.192 57 T HN 0.745 nan 8.240 nan 0.000 0.524 58 A N 0.364 123.189 122.820 0.009 0.000 2.515 58 A HA 0.596 4.916 4.320 0.001 0.000 0.292 58 A C -1.997 175.595 177.584 0.013 0.000 1.065 58 A CA -0.840 51.203 52.037 0.009 0.000 0.641 58 A CB 0.452 19.454 19.000 0.004 0.000 1.306 58 A HN 0.231 nan 8.150 nan 0.000 0.441 59 D N 0.135 120.544 120.400 0.016 0.000 2.332 59 D HA 0.484 5.125 4.640 0.001 0.000 0.252 59 D C -0.287 176.028 176.300 0.025 0.000 1.050 59 D CA -0.005 54.008 54.000 0.021 0.000 0.970 59 D CB 1.167 41.982 40.800 0.024 0.000 1.141 59 D HN 0.444 nan 8.370 nan 0.000 0.485 60 I N 1.572 122.160 120.570 0.031 0.000 2.278 60 I HA 0.061 4.231 4.170 0.001 0.000 0.296 60 I C 0.386 176.538 176.117 0.059 0.000 1.121 60 I CA 0.090 61.414 61.300 0.039 0.000 1.267 60 I CB -0.201 37.822 38.000 0.038 0.000 1.447 60 I HN 0.198 nan 8.210 nan 0.000 0.509 61 S N 5.575 121.316 115.700 0.068 0.000 2.618 61 S HA 0.461 4.932 4.470 0.001 0.000 0.277 61 S C -1.194 173.499 174.600 0.154 0.000 1.138 61 S CA -0.912 57.355 58.200 0.110 0.000 0.844 61 S CB 2.330 65.583 63.200 0.088 0.000 1.127 61 S HN 0.564 nan 8.310 nan 0.000 0.474 62 W N 1.736 123.036 121.300 -0.000 0.000 2.376 62 W HA 0.496 5.158 4.660 0.003 0.000 0.322 62 W C -1.105 175.414 176.519 -0.001 0.000 1.160 62 W CA -0.386 56.959 57.345 -0.001 0.000 1.218 62 W CB 1.344 30.803 29.460 -0.001 0.000 1.205 62 W HN 0.735 nan 8.180 nan 0.000 0.559 63 E N 3.038 123.119 120.200 -0.199 0.000 2.141 63 E HA 0.052 4.402 4.350 0.001 0.000 0.259 63 E C 1.172 177.724 176.600 -0.080 0.000 0.883 63 E CA -0.103 56.254 56.400 -0.072 0.000 0.744 63 E CB 1.683 31.312 29.700 -0.119 0.000 1.150 63 E HN 0.524 nan 8.360 nan 0.000 0.420 64 S N 1.949 117.756 115.700 0.177 0.000 2.400 64 S HA -0.201 4.270 4.470 0.001 0.000 0.232 64 S C 0.947 175.595 174.600 0.079 0.000 1.025 64 S CA 1.481 59.813 58.200 0.220 0.000 0.993 64 S CB -0.111 63.209 63.200 0.199 0.000 0.808 64 S HN 0.530 nan 8.310 nan 0.000 0.478 65 D N 1.662 122.075 120.400 0.021 0.000 2.325 65 D HA 0.342 4.982 4.640 0.001 0.000 0.225 65 D C 0.519 176.792 176.300 -0.045 0.000 1.096 65 D CA 0.142 54.140 54.000 -0.003 0.000 0.844 65 D CB -0.188 40.613 40.800 0.002 0.000 0.925 65 D HN 0.513 nan 8.370 nan 0.000 0.513 66 A N 1.053 123.813 122.820 -0.101 0.000 2.498 66 A HA 0.064 4.384 4.320 0.001 0.000 0.239 66 A C 0.519 178.039 177.584 -0.107 0.000 1.068 66 A CA -0.271 51.680 52.037 -0.142 0.000 0.766 66 A CB 0.224 19.062 19.000 -0.269 0.000 1.003 66 A HN 0.336 nan 8.150 nan 0.000 0.497 67 E N 1.401 121.548 120.200 -0.089 0.000 2.415 67 E HA 0.279 4.630 4.350 0.001 0.000 0.262 67 E C -0.848 175.707 176.600 -0.075 0.000 1.038 67 E CA -0.016 56.345 56.400 -0.065 0.000 0.921 67 E CB 0.337 30.005 29.700 -0.054 0.000 0.950 67 E HN 0.531 nan 8.360 nan 0.000 0.438 68 I N 3.065 123.605 120.570 -0.051 0.000 2.404 68 I HA 0.310 4.480 4.170 0.001 0.000 0.293 68 I C 0.232 176.327 176.117 -0.036 0.000 0.992 68 I CA -0.330 60.942 61.300 -0.047 0.000 1.149 68 I CB 1.944 39.928 38.000 -0.027 0.000 1.315 68 I HN 0.526 nan 8.210 nan 0.000 0.446 69 T N 3.209 117.740 114.554 -0.038 0.000 2.693 69 T HA 0.689 5.039 4.350 0.001 0.000 0.304 69 T C -0.713 173.970 174.700 -0.029 0.000 1.471 69 T CA 0.331 62.413 62.100 -0.030 0.000 0.993 69 T CB 1.502 70.351 68.868 -0.032 0.000 1.554 69 T HN 1.222 nan 8.240 nan 0.000 0.496 70 G N 1.402 110.188 108.800 -0.024 0.000 2.733 70 G HA2 0.197 4.158 3.960 0.001 0.000 0.686 70 G HA3 0.197 4.158 3.960 0.001 0.000 0.686 70 G C -0.212 174.676 174.900 -0.019 0.000 1.373 70 G CA 0.056 45.142 45.100 -0.023 0.000 0.838 70 G HN 1.708 nan 8.290 nan 0.000 0.588 71 S N -1.056 114.632 115.700 -0.019 0.000 2.767 71 S HA 0.870 5.340 4.470 0.001 0.000 0.300 71 S C 0.553 175.143 174.600 -0.018 0.000 1.123 71 S CA 0.338 58.528 58.200 -0.016 0.000 0.992 71 S CB 2.059 65.249 63.200 -0.015 0.000 1.138 71 S HN 2.299 nan 8.310 nan 0.000 0.550 72 S N -0.095 115.596 115.700 -0.015 0.000 2.204 72 S HA 0.292 4.763 4.470 0.001 0.000 0.178 72 S C -0.344 174.244 174.600 -0.019 0.000 1.493 72 S CA -0.878 57.312 58.200 -0.017 0.000 1.266 72 S CB -0.278 62.916 63.200 -0.011 0.000 1.232 72 S HN 0.743 nan 8.310 nan 0.000 0.406 73 E N 1.519 121.706 120.200 -0.023 0.000 2.349 73 E HA 0.401 4.751 4.350 0.001 0.000 0.262 73 E C -0.492 176.090 176.600 -0.030 0.000 1.088 73 E CA -0.758 55.628 56.400 -0.023 0.000 0.899 73 E CB 0.960 30.647 29.700 -0.022 0.000 1.044 73 E HN 0.469 nan 8.360 nan 0.000 0.420 74 R N 0.384 120.868 120.500 -0.026 0.000 2.346 74 R HA 0.552 4.893 4.340 0.001 0.000 0.311 74 R C -0.690 175.591 176.300 -0.033 0.000 0.983 74 R CA -0.728 55.353 56.100 -0.031 0.000 0.880 74 R CB 1.616 31.903 30.300 -0.022 0.000 1.100 74 R HN 0.279 nan 8.270 nan 0.000 0.453 75 V N 2.172 122.059 119.914 -0.045 0.000 2.709 75 V HA 0.185 4.306 4.120 0.001 0.000 0.308 75 V C -0.823 175.246 176.094 -0.041 0.000 1.062 75 V CA -0.984 61.290 62.300 -0.043 0.000 0.901 75 V CB 2.313 34.102 31.823 -0.057 0.000 1.003 75 V HN 0.682 nan 8.190 nan 0.000 0.425 76 D N 2.950 123.337 120.400 -0.021 0.000 2.316 76 D HA 0.538 5.178 4.640 0.001 0.000 0.245 76 D C -0.198 176.105 176.300 0.005 0.000 1.171 76 D CA 0.272 54.267 54.000 -0.007 0.000 0.856 76 D CB 1.437 42.238 40.800 0.002 0.000 1.090 76 D HN 0.569 nan 8.370 nan 0.000 0.476 77 V N 0.426 120.352 119.914 0.019 0.000 3.160 77 V HA 0.698 4.818 4.120 0.001 0.000 0.310 77 V C -0.736 175.437 176.094 0.132 0.000 1.181 77 V CA -1.257 61.086 62.300 0.072 0.000 1.047 77 V CB 2.276 34.138 31.823 0.065 0.000 1.068 77 V HN 0.455 nan 8.190 nan 0.000 0.441 78 R N 1.389 121.994 120.500 0.174 0.000 2.750 78 R HA 0.759 5.100 4.340 0.001 0.000 0.281 78 R C -2.064 174.334 176.300 0.163 0.000 0.972 78 R CA -0.805 55.381 56.100 0.143 0.000 0.912 78 R CB 2.090 32.433 30.300 0.072 0.000 1.187 78 R HN 0.832 nan 8.270 nan 0.000 0.464 79 L N 4.520 125.774 121.223 0.051 0.000 2.264 79 L HA 0.298 4.639 4.340 0.001 0.000 0.287 79 L C -0.869 175.913 176.870 -0.147 0.000 1.039 79 L CA -0.307 54.411 54.840 -0.204 0.000 0.829 79 L CB 0.808 42.676 42.059 -0.318 0.000 1.211 79 L HN 0.771 nan 8.230 nan 0.000 0.427 80 D N 1.621 121.938 120.400 -0.137 0.000 2.384 80 D HA 0.026 4.667 4.640 0.001 0.000 0.244 80 D C 0.353 176.592 176.300 -0.102 0.000 1.251 80 D CA -0.171 53.776 54.000 -0.088 0.000 0.961 80 D CB 0.640 41.404 40.800 -0.059 0.000 1.116 80 D HN 0.461 nan 8.370 nan 0.000 0.484 81 D N -1.039 119.321 120.400 -0.068 0.000 2.350 81 D HA -0.071 4.570 4.640 0.001 0.000 0.216 81 D C 0.438 176.699 176.300 -0.065 0.000 0.968 81 D CA 0.617 54.580 54.000 -0.061 0.000 0.894 81 D CB -0.099 40.677 40.800 -0.040 0.000 0.909 81 D HN 0.366 nan 8.370 nan 0.000 0.520 82 D N -0.707 119.650 120.400 -0.071 0.000 2.340 82 D HA 0.119 4.760 4.640 0.001 0.000 0.220 82 D C 1.558 177.804 176.300 -0.090 0.000 1.039 82 D CA 0.480 54.441 54.000 -0.065 0.000 0.866 82 D CB 0.437 41.206 40.800 -0.051 0.000 0.913 82 D HN 0.232 nan 8.370 nan 0.000 0.523 83 G N 0.987 109.705 108.800 -0.135 0.000 2.143 83 G HA2 -0.279 3.682 3.960 0.001 0.000 0.249 83 G HA3 -0.279 3.682 3.960 0.001 0.000 0.249 83 G C 0.020 174.762 174.900 -0.264 0.000 0.981 83 G CA -0.233 44.753 45.100 -0.190 0.000 0.665 83 G HN 0.387 nan 8.290 nan 0.000 0.528 84 N N -0.697 117.865 118.700 -0.230 0.000 2.405 84 N HA 0.659 5.400 4.740 0.001 0.000 0.299 84 N C -0.547 174.821 175.510 -0.237 0.000 1.075 84 N CA -0.747 52.190 53.050 -0.188 0.000 0.884 84 N CB 0.977 39.425 38.487 -0.065 0.000 1.194 84 N HN 0.082 nan 8.380 nan 0.000 0.491 85 F N 1.282 121.230 119.950 -0.003 0.000 2.410 85 F HA 0.215 4.741 4.527 -0.001 0.000 0.348 85 F C 0.693 176.491 175.800 -0.003 0.000 1.106 85 F CA -0.299 57.699 58.000 -0.003 0.000 1.163 85 F CB 0.916 39.914 39.000 -0.003 0.000 1.129 85 F HN 0.156 nan 8.300 nan 0.000 0.516 86 Q N 3.732 123.650 119.800 0.196 0.000 2.312 86 Q HA 0.464 4.805 4.340 0.001 0.000 0.263 86 Q C -0.273 175.786 176.000 0.099 0.000 0.995 86 Q CA -0.724 55.144 55.803 0.108 0.000 0.853 86 Q CB 2.786 31.562 28.738 0.062 0.000 1.300 86 Q HN 0.656 nan 8.270 nan 0.000 0.448 87 L N 1.887 123.148 121.223 0.063 0.000 2.479 87 L HA 0.206 4.547 4.340 0.001 0.000 0.248 87 L C 1.369 178.258 176.870 0.032 0.000 1.205 87 L CA -0.019 54.845 54.840 0.040 0.000 0.817 87 L CB 0.159 42.233 42.059 0.025 0.000 1.162 87 L HN 0.795 nan 8.230 nan 0.000 0.486 88 M N -0.300 119.313 119.600 0.021 0.000 2.871 88 M HA -0.349 4.132 4.480 0.001 0.000 0.174 88 M C 0.462 176.775 176.300 0.021 0.000 0.655 88 M CA 1.259 56.569 55.300 0.017 0.000 0.654 88 M CB -1.865 30.744 32.600 0.014 0.000 2.369 88 M HN 0.893 nan 8.290 nan 0.000 0.306 89 N N 0.000 118.719 118.700 0.031 0.000 0.000 89 N HA 0.000 4.741 4.740 0.001 0.000 0.000 89 N CA 0.000 53.072 53.050 0.036 0.000 0.000 89 N CB 0.000 38.504 38.487 0.028 0.000 0.000 89 N HN 0.000 nan 8.380 nan 0.000 0.000