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 2b9d_1_B DATA FIRST_RESID 42 DATA SEQUENCE MKQPYAVVAS CAYCEKLVRL TVLADHSAIR QLEEMLLRSL NIVCPLCTLQ DATA SEQUENCE RQ 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.237 176.300 -0.104 0.000 1.140 42 M CA 0.000 55.252 55.300 -0.081 0.000 0.988 42 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 43 K N 2.987 123.347 120.400 -0.067 0.000 2.382 43 K HA 0.480 4.800 4.320 -0.000 0.000 0.275 43 K C -0.207 176.362 176.600 -0.053 0.000 1.009 43 K CA 0.321 56.574 56.287 -0.057 0.000 0.970 43 K CB 0.509 32.992 32.500 -0.029 0.000 0.934 43 K HN 0.804 nan 8.250 nan 0.000 0.479 44 Q N 1.908 121.682 119.800 -0.043 0.000 2.451 44 Q HA 0.506 4.846 4.340 -0.000 0.000 0.281 44 Q C -2.899 173.124 176.000 0.038 0.000 1.099 44 Q CA -2.625 53.172 55.803 -0.010 0.000 0.806 44 Q CB 1.686 30.413 28.738 -0.019 0.000 1.419 44 Q HN 0.183 nan 8.270 nan 0.000 0.427 45 P HA 0.060 nan 4.420 nan 0.000 0.268 45 P C -1.727 175.663 177.300 0.150 0.000 1.204 45 P CA 0.290 63.435 63.100 0.075 0.000 0.768 45 P CB 0.031 31.755 31.700 0.040 0.000 0.842 46 Y N 1.818 122.120 120.300 0.003 0.000 2.504 46 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 46 Y C -1.208 174.697 175.900 0.007 0.000 1.023 46 Y CA -1.262 56.844 58.100 0.009 0.000 1.020 46 Y CB 1.676 40.145 38.460 0.014 0.000 1.282 46 Y HN 0.469 nan 8.280 nan 0.000 0.454 47 A N 5.360 127.802 122.820 -0.631 0.000 2.260 47 A HA 0.599 4.919 4.320 -0.000 0.000 0.312 47 A C -1.257 175.941 177.584 -0.642 0.000 1.321 47 A CA -0.546 51.209 52.037 -0.470 0.000 0.928 47 A CB -0.239 18.566 19.000 -0.326 0.000 1.158 47 A HN 0.539 nan 8.150 nan 0.000 0.542 48 V N 3.906 123.704 119.914 -0.193 0.000 2.455 48 V HA 0.289 4.409 4.120 -0.000 0.000 0.273 48 V C -0.011 176.063 176.094 -0.034 0.000 1.045 48 V CA -0.123 62.181 62.300 0.007 0.000 0.976 48 V CB 1.034 32.944 31.823 0.144 0.000 0.993 48 V HN 0.567 nan 8.190 nan 0.000 0.475 49 V N 4.490 124.389 119.914 -0.025 0.000 2.444 49 V HA 0.920 5.040 4.120 -0.000 0.000 0.294 49 V C 0.110 176.209 176.094 0.008 0.000 1.022 49 V CA -0.234 62.055 62.300 -0.019 0.000 0.850 49 V CB 1.448 33.247 31.823 -0.040 0.000 0.992 49 V HN 1.062 nan 8.190 nan 0.000 0.426 50 A N 3.219 126.043 122.820 0.007 0.000 2.594 50 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 50 A C -0.268 177.315 177.584 -0.000 0.000 1.071 50 A CA -0.532 51.510 52.037 0.008 0.000 0.685 50 A CB 1.804 20.813 19.000 0.014 0.000 1.285 50 A HN 0.984 nan 8.150 nan 0.000 0.405 51 S N 0.035 115.732 115.700 -0.006 0.000 2.549 51 S HA 0.374 4.844 4.470 -0.000 0.000 0.279 51 S C 0.516 175.105 174.600 -0.019 0.000 1.321 51 S CA -0.294 57.900 58.200 -0.009 0.000 1.054 51 S CB 0.547 63.740 63.200 -0.011 0.000 0.899 51 S HN 1.648 nan 8.310 nan 0.000 0.497 52 C N 3.501 122.796 119.300 -0.009 0.000 2.563 52 C HA 0.355 4.815 4.460 -0.000 0.000 0.411 52 C C 1.978 176.927 174.990 -0.068 0.000 1.386 52 C CA 0.242 59.252 59.018 -0.012 0.000 1.703 52 C CB -1.268 26.493 27.740 0.034 0.000 2.596 52 C HN 1.094 nan 8.230 nan 0.000 0.605 53 A N 4.220 126.938 122.820 -0.170 0.000 1.948 53 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 53 A C 1.521 178.864 177.584 -0.401 0.000 1.177 53 A CA 2.170 53.981 52.037 -0.376 0.000 0.636 53 A CB -0.515 18.085 19.000 -0.667 0.000 0.815 53 A HN 0.993 nan 8.150 nan 0.000 0.449 54 Y N -1.420 118.883 120.300 0.004 0.000 2.382 54 Y HA 0.014 4.564 4.550 -0.000 0.000 0.292 54 Y C 2.736 178.638 175.900 0.003 0.000 1.151 54 Y CA 0.609 58.711 58.100 0.003 0.000 1.198 54 Y CB -0.591 37.871 38.460 0.003 0.000 1.195 54 Y HN 0.517 nan 8.280 nan 0.000 0.530 55 C N -0.870 118.522 119.300 0.154 0.000 2.926 55 C HA 0.413 4.873 4.460 -0.000 0.000 0.272 55 C C 1.214 176.231 174.990 0.046 0.000 1.249 55 C CA 0.186 59.256 59.018 0.085 0.000 1.691 55 C CB -0.518 27.266 27.740 0.073 0.000 1.983 55 C HN 0.714 nan 8.230 nan 0.000 0.615 56 E N 0.618 120.835 120.200 0.030 0.000 3.916 56 E HA -0.271 4.079 4.350 -0.000 0.000 0.331 56 E C 0.383 176.989 176.600 0.010 0.000 0.729 56 E CA 1.273 57.678 56.400 0.008 0.000 1.222 56 E CB -1.074 28.631 29.700 0.008 0.000 1.633 56 E HN 0.930 nan 8.360 nan 0.000 0.437 57 K N 1.007 121.418 120.400 0.018 0.000 2.319 57 K HA 0.172 4.492 4.320 -0.000 0.000 0.265 57 K C -0.145 176.461 176.600 0.010 0.000 1.000 57 K CA -0.506 55.789 56.287 0.014 0.000 0.943 57 K CB 0.509 33.021 32.500 0.019 0.000 0.950 57 K HN -0.030 nan 8.250 nan 0.000 0.485 58 L N 3.543 124.770 121.223 0.005 0.000 2.410 58 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 58 L C -0.603 176.268 176.870 0.002 0.000 1.152 58 L CA 0.129 54.970 54.840 0.001 0.000 0.855 58 L CB 1.238 43.295 42.059 -0.003 0.000 1.129 58 L HN 0.430 nan 8.230 nan 0.000 0.463 59 V N 5.193 125.108 119.914 0.002 0.000 2.495 59 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 59 V C 0.098 176.191 176.094 -0.003 0.000 1.031 59 V CA -0.918 61.384 62.300 0.004 0.000 0.871 59 V CB 1.841 33.670 31.823 0.010 0.000 0.988 59 V HN 0.680 nan 8.190 nan 0.000 0.432 60 R N 4.599 125.094 120.500 -0.007 0.000 2.393 60 R HA 0.783 5.123 4.340 -0.000 0.000 0.310 60 R C -1.721 174.573 176.300 -0.010 0.000 0.968 60 R CA -0.547 55.542 56.100 -0.018 0.000 0.867 60 R CB 1.259 31.542 30.300 -0.028 0.000 1.124 60 R HN 0.711 nan 8.270 nan 0.000 0.450 61 L N 2.219 123.436 121.223 -0.009 0.000 2.370 61 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 61 L C -0.240 176.628 176.870 -0.003 0.000 1.002 61 L CA -0.991 53.851 54.840 0.004 0.000 0.818 61 L CB 2.583 44.657 42.059 0.024 0.000 1.325 61 L HN 0.615 nan 8.230 nan 0.000 0.418 62 T N 2.079 116.636 114.554 0.005 0.000 2.845 62 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 62 T C -0.242 174.485 174.700 0.045 0.000 0.980 62 T CA -0.432 61.676 62.100 0.014 0.000 1.071 62 T CB 1.574 70.446 68.868 0.006 0.000 0.941 62 T HN 0.430 nan 8.240 nan 0.000 0.487 63 V N 1.183 121.147 119.914 0.084 0.000 3.102 63 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 63 V C -1.408 174.738 176.094 0.086 0.000 1.135 63 V CA -1.290 61.062 62.300 0.087 0.000 1.022 63 V CB 1.781 33.669 31.823 0.110 0.000 1.056 63 V HN 0.549 nan 8.190 nan 0.000 0.436 64 L N 2.766 124.021 121.223 0.054 0.000 2.305 64 L HA 0.954 5.294 4.340 -0.000 0.000 0.284 64 L C 0.234 177.117 176.870 0.021 0.000 1.013 64 L CA 0.030 54.893 54.840 0.038 0.000 0.819 64 L CB 1.084 43.155 42.059 0.020 0.000 1.227 64 L HN 1.239 nan 8.230 nan 0.000 0.417 65 A N 1.976 124.800 122.820 0.008 0.000 2.520 65 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 65 A C -1.266 176.288 177.584 -0.050 0.000 1.051 65 A CA -0.782 51.242 52.037 -0.022 0.000 0.690 65 A CB 1.200 20.175 19.000 -0.042 0.000 1.281 65 A HN 0.675 nan 8.150 nan 0.000 0.402 66 D N 0.007 120.375 120.400 -0.052 0.000 2.411 66 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 66 D C 0.779 177.060 176.300 -0.030 0.000 1.201 66 D CA -0.149 53.806 54.000 -0.076 0.000 0.996 66 D CB 0.258 41.026 40.800 -0.052 0.000 1.101 66 D HN 0.445 nan 8.370 nan 0.000 0.504 67 H N -0.057 118.985 119.070 -0.047 0.000 2.352 67 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 67 H C 1.949 177.233 175.328 -0.074 0.000 1.097 67 H CA 1.760 57.772 56.048 -0.060 0.000 1.311 67 H CB -0.155 29.583 29.762 -0.039 0.000 1.377 67 H HN 0.367 nan 8.280 nan 0.000 0.504 68 S N -0.020 115.728 115.700 0.081 0.000 2.371 68 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 68 S C 2.412 177.003 174.600 -0.016 0.000 1.029 68 S CA 0.678 58.888 58.200 0.017 0.000 0.978 68 S CB -0.158 63.050 63.200 0.015 0.000 0.833 68 S HN 0.549 nan 8.310 nan 0.000 0.466 69 A N 1.284 124.092 122.820 -0.020 0.000 1.933 69 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 69 A C 2.061 179.601 177.584 -0.075 0.000 1.175 69 A CA 1.243 53.257 52.037 -0.038 0.000 0.628 69 A CB -0.582 18.398 19.000 -0.032 0.000 0.814 69 A HN 0.428 nan 8.150 nan 0.000 0.444 70 I N 0.386 120.887 120.570 -0.115 0.000 2.202 70 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 70 I C 2.496 178.494 176.117 -0.198 0.000 1.091 70 I CA 1.787 62.940 61.300 -0.245 0.000 1.368 70 I CB -0.528 37.245 38.000 -0.377 0.000 1.058 70 I HN 0.518 nan 8.210 nan 0.000 0.410 71 R N 0.154 120.581 120.500 -0.122 0.000 2.105 71 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 71 R C 2.267 178.530 176.300 -0.063 0.000 1.135 71 R CA 2.084 58.132 56.100 -0.087 0.000 0.967 71 R CB -0.699 29.562 30.300 -0.064 0.000 0.861 71 R HN 0.529 nan 8.270 nan 0.000 0.442 72 Q N 0.288 120.055 119.800 -0.054 0.000 2.046 72 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 72 Q C 2.149 178.129 176.000 -0.034 0.000 0.975 72 Q CA 1.449 57.230 55.803 -0.037 0.000 0.836 72 Q CB -0.087 28.634 28.738 -0.029 0.000 0.896 72 Q HN 0.388 nan 8.270 nan 0.000 0.428 73 L N 1.012 122.208 121.223 -0.045 0.000 2.042 73 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 73 L C 1.973 178.834 176.870 -0.016 0.000 1.076 73 L CA 1.837 56.661 54.840 -0.028 0.000 0.749 73 L CB -0.367 41.673 42.059 -0.031 0.000 0.893 73 L HN 0.217 nan 8.230 nan 0.000 0.432 74 E N -0.122 120.058 120.200 -0.033 0.000 2.072 74 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 74 E C 2.105 178.703 176.600 -0.004 0.000 0.985 74 E CA 1.271 57.669 56.400 -0.005 0.000 0.801 74 E CB -0.172 29.520 29.700 -0.013 0.000 0.750 74 E HN 0.643 nan 8.360 nan 0.000 0.452 75 E N 0.303 120.494 120.200 -0.015 0.000 2.085 75 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 75 E C 2.126 178.721 176.600 -0.009 0.000 0.994 75 E CA 1.269 57.662 56.400 -0.012 0.000 0.801 75 E CB -0.161 29.529 29.700 -0.017 0.000 0.743 75 E HN 0.197 nan 8.360 nan 0.000 0.453 76 M N 0.182 119.776 119.600 -0.009 0.000 2.159 76 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 76 M C 2.052 178.348 176.300 -0.006 0.000 1.063 76 M CA 1.150 56.445 55.300 -0.008 0.000 1.110 76 M CB -0.012 32.583 32.600 -0.008 0.000 1.374 76 M HN 0.087 nan 8.290 nan 0.000 0.411 77 L N -0.394 120.829 121.223 -0.000 0.000 2.465 77 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 77 L C 2.254 179.123 176.870 -0.003 0.000 1.145 77 L CA -0.002 54.839 54.840 0.001 0.000 0.834 77 L CB -0.476 41.593 42.059 0.016 0.000 0.944 77 L HN 0.353 nan 8.230 nan 0.000 0.451 78 L N 0.686 121.907 121.223 -0.002 0.000 1.990 78 L HA -0.324 4.016 4.340 -0.000 0.000 0.213 78 L C 2.730 179.594 176.870 -0.010 0.000 1.072 78 L CA 2.897 57.734 54.840 -0.005 0.000 0.755 78 L CB -0.490 41.566 42.059 -0.005 0.000 0.889 78 L HN 0.412 nan 8.230 nan 0.000 0.432 79 R N -2.006 118.487 120.500 -0.012 0.000 3.001 79 R HA 0.058 4.398 4.340 -0.000 0.000 0.160 79 R C 1.924 178.213 176.300 -0.018 0.000 0.830 79 R CA 0.727 56.818 56.100 -0.015 0.000 1.363 79 R CB -0.823 29.470 30.300 -0.012 0.000 1.669 79 R HN 0.497 nan 8.270 nan 0.000 0.553 80 S N -0.335 115.356 115.700 -0.015 0.000 2.503 80 S HA 0.393 4.863 4.470 -0.000 0.000 0.217 80 S C 0.509 175.098 174.600 -0.018 0.000 0.999 80 S CA 0.782 58.973 58.200 -0.015 0.000 0.914 80 S CB 0.139 63.332 63.200 -0.011 0.000 0.782 80 S HN 0.492 nan 8.310 nan 0.000 0.520 81 L N 1.978 123.189 121.223 -0.020 0.000 2.436 81 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 81 L C -2.039 174.812 176.870 -0.031 0.000 0.974 81 L CA -0.482 54.345 54.840 -0.022 0.000 0.826 81 L CB 2.077 44.129 42.059 -0.011 0.000 1.291 81 L HN -0.017 nan 8.230 nan 0.000 0.406 82 N N 4.862 123.533 118.700 -0.048 0.000 2.238 82 N HA 0.587 5.327 4.740 -0.000 0.000 0.302 82 N C -0.717 174.762 175.510 -0.051 0.000 1.072 82 N CA -0.413 52.599 53.050 -0.063 0.000 0.792 82 N CB 2.462 40.879 38.487 -0.118 0.000 1.425 82 N HN 0.756 nan 8.380 nan 0.000 0.478 83 I N -1.757 118.793 120.570 -0.033 0.000 3.078 83 I HA 0.714 4.884 4.170 -0.000 0.000 0.318 83 I C -0.486 175.620 176.117 -0.019 0.000 1.016 83 I CA -0.776 60.515 61.300 -0.014 0.000 1.130 83 I CB 1.125 39.129 38.000 0.006 0.000 1.397 83 I HN -0.006 nan 8.210 nan 0.000 0.570 84 V N 1.876 121.800 119.914 0.017 0.000 2.841 84 V HA 0.279 4.399 4.120 -0.000 0.000 0.310 84 V C 0.179 176.310 176.094 0.062 0.000 1.090 84 V CA -0.809 61.526 62.300 0.057 0.000 0.930 84 V CB 1.485 33.384 31.823 0.125 0.000 1.014 84 V HN 1.188 nan 8.190 nan 0.000 0.425 85 C N 3.260 122.602 119.300 0.071 0.000 2.649 85 C HA 0.429 4.889 4.460 -0.000 0.000 0.377 85 C C -0.793 174.226 174.990 0.049 0.000 1.321 85 C CA -0.981 58.067 59.018 0.050 0.000 2.368 85 C CB 0.664 28.431 27.740 0.045 0.000 2.597 85 C HN 0.725 nan 8.230 nan 0.000 0.678 86 P HA -0.119 nan 4.420 nan 0.000 0.215 86 P C 1.761 179.075 177.300 0.024 0.000 1.153 86 P CA 0.946 64.062 63.100 0.026 0.000 0.853 86 P CB -0.116 31.594 31.700 0.017 0.000 0.788 87 L N -0.574 120.662 121.223 0.023 0.000 2.005 87 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 87 L C 2.219 179.097 176.870 0.013 0.000 1.072 87 L CA 1.943 56.792 54.840 0.015 0.000 0.744 87 L CB -1.392 40.676 42.059 0.014 0.000 0.895 87 L HN -0.014 nan 8.230 nan 0.000 0.433 88 C N -0.924 118.397 119.300 0.036 0.000 2.422 88 C HA -0.136 4.324 4.460 -0.000 0.000 0.279 88 C C 2.627 177.629 174.990 0.019 0.000 1.305 88 C CA 1.336 60.374 59.018 0.033 0.000 1.757 88 C CB -1.232 26.598 27.740 0.150 0.000 1.962 88 C HN 0.631 nan 8.230 nan 0.000 0.499 89 T N 1.064 115.649 114.554 0.052 0.000 2.708 89 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 89 T C 1.712 176.418 174.700 0.010 0.000 1.037 89 T CA 1.225 63.353 62.100 0.046 0.000 1.146 89 T CB -0.237 68.660 68.868 0.048 0.000 0.865 89 T HN 0.456 nan 8.240 nan 0.000 0.435 90 L N 0.585 121.810 121.223 0.003 0.000 2.156 90 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 90 L C 2.800 179.657 176.870 -0.021 0.000 1.095 90 L CA 0.995 55.832 54.840 -0.006 0.000 0.770 90 L CB -0.386 41.671 42.059 -0.002 0.000 0.914 90 L HN 0.297 nan 8.230 nan 0.000 0.439 91 Q N -0.334 119.446 119.800 -0.034 0.000 2.234 91 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 91 Q C 1.706 177.663 176.000 -0.073 0.000 0.980 91 Q CA 1.274 57.044 55.803 -0.056 0.000 0.869 91 Q CB 0.071 28.763 28.738 -0.075 0.000 0.912 91 Q HN 0.446 nan 8.270 nan 0.000 0.436 92 R N -0.723 119.732 120.500 -0.076 0.000 2.437 92 R HA 0.148 4.488 4.340 -0.000 0.000 0.257 92 R C 0.360 176.636 176.300 -0.040 0.000 0.927 92 R CA -0.124 55.926 56.100 -0.084 0.000 1.078 92 R CB 0.630 30.849 30.300 -0.136 0.000 1.161 92 R HN 0.215 nan 8.270 nan 0.000 0.529 93 Q N 0.000 119.785 119.800 -0.024 0.000 2.315 93 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 93 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 93 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 93 Q HN 0.000 nan 8.270 nan 0.000 0.481