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_A 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 0.000 176.312 176.300 0.020 0.000 1.140 42 M CA 0.000 55.310 55.300 0.017 0.000 0.988 42 M CB 0.000 32.609 32.600 0.015 0.000 1.302 43 K N 3.228 123.638 120.400 0.018 0.000 2.401 43 K HA 0.532 4.852 4.320 0.000 0.000 0.278 43 K C 0.153 176.767 176.600 0.023 0.000 1.018 43 K CA -0.021 56.278 56.287 0.020 0.000 0.981 43 K CB 0.768 33.280 32.500 0.019 0.000 0.933 43 K HN 0.926 nan 8.250 nan 0.000 0.477 44 Q N 2.437 122.255 119.800 0.030 0.000 2.423 44 Q HA 0.483 4.823 4.340 0.000 0.000 0.278 44 Q C -2.943 173.098 176.000 0.069 0.000 1.097 44 Q CA -2.732 53.095 55.803 0.040 0.000 0.809 44 Q CB 1.663 30.421 28.738 0.034 0.000 1.391 44 Q HN 0.214 nan 8.270 nan 0.000 0.428 45 P HA 0.163 nan 4.420 nan 0.000 0.275 45 P C -1.577 175.813 177.300 0.151 0.000 1.227 45 P CA 0.101 63.252 63.100 0.085 0.000 0.781 45 P CB 0.118 31.845 31.700 0.045 0.000 0.906 46 Y N 1.602 121.902 120.300 0.000 0.000 2.401 46 Y HA 0.554 5.104 4.550 -0.000 0.000 0.330 46 Y C -1.220 174.681 175.900 0.001 0.000 1.071 46 Y CA -1.119 56.981 58.100 -0.001 0.000 1.049 46 Y CB 1.460 39.922 38.460 0.004 0.000 1.239 46 Y HN 0.496 nan 8.280 nan 0.000 0.437 47 A N 5.790 128.278 122.820 -0.555 0.000 2.310 47 A HA 0.593 4.913 4.320 0.000 0.000 0.300 47 A C -1.070 176.206 177.584 -0.514 0.000 1.269 47 A CA -0.465 51.335 52.037 -0.394 0.000 0.909 47 A CB -0.268 18.560 19.000 -0.287 0.000 1.144 47 A HN 0.534 nan 8.150 nan 0.000 0.540 48 V N 3.840 123.645 119.914 -0.182 0.000 2.498 48 V HA 0.335 4.455 4.120 0.000 0.000 0.279 48 V C 0.014 176.080 176.094 -0.047 0.000 1.048 48 V CA -0.162 62.116 62.300 -0.037 0.000 0.967 48 V CB 1.165 33.041 31.823 0.088 0.000 0.988 48 V HN 0.578 nan 8.190 nan 0.000 0.473 49 V N 4.049 123.944 119.914 -0.031 0.000 2.531 49 V HA 0.928 5.048 4.120 0.000 0.000 0.301 49 V C 0.037 176.133 176.094 0.002 0.000 1.034 49 V CA -0.290 61.997 62.300 -0.022 0.000 0.865 49 V CB 1.464 33.264 31.823 -0.039 0.000 0.995 49 V HN 1.087 nan 8.190 nan 0.000 0.424 50 A N 3.083 125.905 122.820 0.003 0.000 2.604 50 A HA 0.845 5.165 4.320 0.000 0.000 0.295 50 A C -0.282 177.301 177.584 -0.002 0.000 1.067 50 A CA -0.393 51.647 52.037 0.004 0.000 0.683 50 A CB 1.877 20.883 19.000 0.010 0.000 1.281 50 A HN 1.112 nan 8.150 nan 0.000 0.407 51 S N 0.113 115.809 115.700 -0.007 0.000 2.548 51 S HA 0.409 4.879 4.470 0.000 0.000 0.277 51 S C 0.505 175.095 174.600 -0.017 0.000 1.315 51 S CA -0.236 57.958 58.200 -0.009 0.000 1.050 51 S CB 0.627 63.819 63.200 -0.012 0.000 0.918 51 S HN 1.780 nan 8.310 nan 0.000 0.497 52 C N 3.468 122.765 119.300 -0.006 0.000 2.611 52 C HA 0.404 4.864 4.460 0.000 0.000 0.416 52 C C 1.999 176.951 174.990 -0.063 0.000 1.366 52 C CA 0.245 59.260 59.018 -0.005 0.000 1.761 52 C CB -1.145 26.620 27.740 0.042 0.000 2.619 52 C HN 1.114 nan 8.230 nan 0.000 0.606 53 A N 3.950 126.672 122.820 -0.163 0.000 1.986 53 A HA -0.119 4.201 4.320 0.000 0.000 0.220 53 A C 1.502 178.837 177.584 -0.414 0.000 1.171 53 A CA 2.045 53.850 52.037 -0.386 0.000 0.640 53 A CB -0.519 18.061 19.000 -0.699 0.000 0.811 53 A HN 1.000 nan 8.150 nan 0.000 0.451 54 Y N -2.138 118.164 120.300 0.004 0.000 2.558 54 Y HA 0.077 4.627 4.550 0.000 0.000 0.273 54 Y C 2.366 178.268 175.900 0.002 0.000 1.100 54 Y CA 0.466 58.568 58.100 0.003 0.000 1.276 54 Y CB 0.004 38.466 38.460 0.003 0.000 1.196 54 Y HN 0.569 nan 8.280 nan 0.000 0.527 55 C N -2.579 116.798 119.300 0.129 0.000 3.724 55 C HA 0.398 4.858 4.460 0.000 0.000 0.327 55 C C 0.666 175.680 174.990 0.041 0.000 1.490 55 C CA -0.325 58.741 59.018 0.080 0.000 1.825 55 C CB 0.516 28.303 27.740 0.078 0.000 2.613 55 C HN 0.390 nan 8.230 nan 0.000 0.692 56 E N 0.803 121.018 120.200 0.025 0.000 3.673 56 E HA -0.269 4.081 4.350 0.000 0.000 0.309 56 E C 0.295 176.901 176.600 0.011 0.000 0.819 56 E CA 1.680 58.085 56.400 0.009 0.000 1.111 56 E CB -1.653 28.051 29.700 0.006 0.000 1.561 56 E HN 0.959 nan 8.360 nan 0.000 0.450 57 K N 1.019 121.431 120.400 0.019 0.000 2.469 57 K HA 0.106 4.426 4.320 0.000 0.000 0.274 57 K C 0.104 176.710 176.600 0.011 0.000 0.983 57 K CA -0.292 56.005 56.287 0.016 0.000 0.974 57 K CB 0.351 32.864 32.500 0.021 0.000 0.913 57 K HN -0.100 nan 8.250 nan 0.000 0.493 58 L N 4.293 125.519 121.223 0.006 0.000 2.380 58 L HA 0.159 4.499 4.340 0.000 0.000 0.273 58 L C -0.757 176.116 176.870 0.004 0.000 1.138 58 L CA 0.134 54.975 54.840 0.002 0.000 0.832 58 L CB 1.475 43.532 42.059 -0.003 0.000 1.124 58 L HN 0.407 nan 8.230 nan 0.000 0.454 59 V N 5.050 124.966 119.914 0.004 0.000 2.448 59 V HA 0.553 4.673 4.120 0.000 0.000 0.295 59 V C -0.045 176.048 176.094 -0.001 0.000 1.025 59 V CA -0.851 61.453 62.300 0.006 0.000 0.859 59 V CB 1.726 33.557 31.823 0.013 0.000 0.988 59 V HN 0.620 nan 8.190 nan 0.000 0.431 60 R N 4.516 125.013 120.500 -0.005 0.000 2.437 60 R HA 0.841 5.181 4.340 0.000 0.000 0.310 60 R C -1.118 175.177 176.300 -0.009 0.000 0.955 60 R CA -0.547 55.544 56.100 -0.015 0.000 0.851 60 R CB 1.819 32.105 30.300 -0.024 0.000 1.161 60 R HN 0.744 nan 8.270 nan 0.000 0.446 61 L N -1.639 119.579 121.223 -0.008 0.000 2.415 61 L HA 0.716 5.056 4.340 0.000 0.000 0.256 61 L C -0.749 176.121 176.870 0.000 0.000 1.010 61 L CA -0.622 54.219 54.840 0.002 0.000 0.826 61 L CB 2.495 44.565 42.059 0.017 0.000 1.405 61 L HN 0.275 nan 8.230 nan 0.000 0.410 62 T N 1.833 116.392 114.554 0.008 0.000 2.824 62 T HA 0.734 5.084 4.350 0.000 0.000 0.280 62 T C -0.403 174.325 174.700 0.047 0.000 0.995 62 T CA -0.316 61.793 62.100 0.016 0.000 1.009 62 T CB 1.642 70.512 68.868 0.004 0.000 0.955 62 T HN 0.838 nan 8.240 nan 0.000 0.452 63 V N 1.596 121.562 119.914 0.086 0.000 3.001 63 V HA 0.869 4.989 4.120 0.000 0.000 0.314 63 V C -1.240 174.909 176.094 0.091 0.000 1.099 63 V CA -1.255 61.098 62.300 0.088 0.000 0.989 63 V CB 1.886 33.773 31.823 0.107 0.000 1.040 63 V HN 0.641 nan 8.190 nan 0.000 0.434 64 L N 3.148 124.408 121.223 0.062 0.000 2.319 64 L HA 0.994 5.334 4.340 0.000 0.000 0.281 64 L C -0.069 176.825 176.870 0.040 0.000 1.005 64 L CA 0.051 54.923 54.840 0.053 0.000 0.828 64 L CB 0.538 42.619 42.059 0.036 0.000 1.227 64 L HN 1.413 nan 8.230 nan 0.000 0.415 65 A N 3.880 126.722 122.820 0.037 0.000 2.604 65 A HA 0.567 4.887 4.320 0.000 0.000 0.295 65 A C -1.365 176.225 177.584 0.011 0.000 1.067 65 A CA -0.648 51.399 52.037 0.017 0.000 0.683 65 A CB 1.004 20.006 19.000 0.004 0.000 1.281 65 A HN 0.740 nan 8.150 nan 0.000 0.407 66 D N 0.257 120.663 120.400 0.010 0.000 2.371 66 D HA 0.029 4.669 4.640 0.000 0.000 0.242 66 D C 0.901 177.227 176.300 0.044 0.000 1.218 66 D CA 0.152 54.167 54.000 0.026 0.000 0.945 66 D CB 0.425 41.237 40.800 0.020 0.000 1.137 66 D HN 0.803 nan 8.370 nan 0.000 0.464 67 H N 0.310 119.344 119.070 -0.061 0.000 2.319 67 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 67 H C 1.742 177.015 175.328 -0.091 0.000 1.097 67 H CA 1.728 57.726 56.048 -0.083 0.000 1.285 67 H CB 0.295 30.025 29.762 -0.054 0.000 1.368 67 H HN 0.347 nan 8.280 nan 0.000 0.495 68 S N -0.061 115.595 115.700 -0.073 0.000 2.402 68 S HA -0.070 4.400 4.470 0.000 0.000 0.229 68 S C 2.279 176.827 174.600 -0.086 0.000 1.021 68 S CA 0.612 58.718 58.200 -0.157 0.000 0.974 68 S CB -0.151 62.965 63.200 -0.139 0.000 0.800 68 S HN 0.603 nan 8.310 nan 0.000 0.484 69 A N 1.396 124.185 122.820 -0.052 0.000 1.898 69 A HA 0.005 4.325 4.320 0.000 0.000 0.216 69 A C 2.013 179.557 177.584 -0.067 0.000 1.181 69 A CA 1.036 53.046 52.037 -0.046 0.000 0.620 69 A CB -0.598 18.385 19.000 -0.028 0.000 0.819 69 A HN 0.478 nan 8.150 nan 0.000 0.442 70 I N -1.082 119.427 120.570 -0.102 0.000 2.252 70 I HA -0.226 3.944 4.170 0.000 0.000 0.245 70 I C 2.669 178.687 176.117 -0.165 0.000 1.102 70 I CA 1.557 62.725 61.300 -0.221 0.000 1.385 70 I CB -0.267 37.454 38.000 -0.465 0.000 1.064 70 I HN 0.344 nan 8.210 nan 0.000 0.414 71 R N 0.712 121.159 120.500 -0.090 0.000 2.083 71 R HA -0.244 4.096 4.340 0.000 0.000 0.237 71 R C 2.372 178.638 176.300 -0.056 0.000 1.137 71 R CA 1.781 57.844 56.100 -0.062 0.000 0.951 71 R CB -0.242 30.008 30.300 -0.083 0.000 0.851 71 R HN 0.362 nan 8.270 nan 0.000 0.434 72 Q N 0.015 119.779 119.800 -0.060 0.000 2.061 72 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 72 Q C 2.132 178.116 176.000 -0.028 0.000 0.984 72 Q CA 1.814 57.592 55.803 -0.042 0.000 0.846 72 Q CB -0.126 28.588 28.738 -0.041 0.000 0.902 72 Q HN 0.302 nan 8.270 nan 0.000 0.421 73 L N 1.094 122.299 121.223 -0.030 0.000 2.017 73 L HA -0.193 4.147 4.340 0.000 0.000 0.208 73 L C 2.027 178.900 176.870 0.005 0.000 1.073 73 L CA 1.865 56.700 54.840 -0.008 0.000 0.745 73 L CB -0.430 41.629 42.059 -0.000 0.000 0.894 73 L HN 0.174 nan 8.230 nan 0.000 0.432 74 E N -0.386 119.814 120.200 -0.000 0.000 2.110 74 E HA -0.266 4.084 4.350 0.000 0.000 0.193 74 E C 2.060 178.668 176.600 0.013 0.000 0.988 74 E CA 1.241 57.656 56.400 0.024 0.000 0.804 74 E CB -0.076 29.641 29.700 0.029 0.000 0.745 74 E HN 0.588 nan 8.360 nan 0.000 0.458 75 E N 0.921 121.120 120.200 -0.002 0.000 2.077 75 E HA -0.132 4.218 4.350 0.000 0.000 0.193 75 E C 2.069 178.667 176.600 -0.003 0.000 0.989 75 E CA 1.235 57.632 56.400 -0.004 0.000 0.800 75 E CB -0.187 29.505 29.700 -0.013 0.000 0.746 75 E HN 0.192 nan 8.360 nan 0.000 0.452 76 M N -0.261 119.337 119.600 -0.004 0.000 2.149 76 M HA -0.135 4.345 4.480 0.000 0.000 0.261 76 M C 2.187 178.487 176.300 -0.001 0.000 1.064 76 M CA 1.247 56.545 55.300 -0.003 0.000 1.102 76 M CB -0.293 32.305 32.600 -0.002 0.000 1.369 76 M HN 0.148 nan 8.290 nan 0.000 0.408 77 L N -0.068 121.159 121.223 0.006 0.000 2.291 77 L HA -0.141 4.199 4.340 0.000 0.000 0.214 77 L C 2.278 179.149 176.870 0.001 0.000 1.120 77 L CA 0.480 55.324 54.840 0.007 0.000 0.799 77 L CB -0.450 41.622 42.059 0.022 0.000 0.925 77 L HN 0.338 nan 8.230 nan 0.000 0.446 78 L N -0.093 121.132 121.223 0.003 0.000 2.042 78 L HA -0.288 4.052 4.340 0.000 0.000 0.210 78 L C 2.911 179.777 176.870 -0.007 0.000 1.076 78 L CA 2.131 56.971 54.840 -0.000 0.000 0.749 78 L CB -0.477 41.583 42.059 0.001 0.000 0.893 78 L HN 0.375 nan 8.230 nan 0.000 0.432 79 R N -1.325 119.170 120.500 -0.009 0.000 3.350 79 R HA 0.062 4.402 4.340 0.000 0.000 0.148 79 R C 2.009 178.299 176.300 -0.016 0.000 0.732 79 R CA 0.596 56.688 56.100 -0.013 0.000 1.152 79 R CB -0.853 29.441 30.300 -0.010 0.000 1.613 79 R HN 0.347 nan 8.270 nan 0.000 0.529 80 S N -0.247 115.445 115.700 -0.013 0.000 2.501 80 S HA 0.365 4.835 4.470 0.000 0.000 0.220 80 S C 0.662 175.252 174.600 -0.015 0.000 0.997 80 S CA 0.783 58.975 58.200 -0.013 0.000 0.919 80 S CB -0.034 63.161 63.200 -0.009 0.000 0.778 80 S HN 0.461 nan 8.310 nan 0.000 0.523 81 L N 1.074 122.287 121.223 -0.017 0.000 2.455 81 L HA 0.632 4.972 4.340 0.000 0.000 0.264 81 L C -1.924 174.930 176.870 -0.027 0.000 0.968 81 L CA -0.599 54.230 54.840 -0.018 0.000 0.827 81 L CB 2.137 44.191 42.059 -0.007 0.000 1.317 81 L HN 0.044 nan 8.230 nan 0.000 0.407 82 N N 3.343 122.018 118.700 -0.042 0.000 2.269 82 N HA 0.670 5.410 4.740 0.000 0.000 0.304 82 N C -1.035 174.451 175.510 -0.040 0.000 1.072 82 N CA -0.681 52.336 53.050 -0.056 0.000 0.802 82 N CB 1.851 40.271 38.487 -0.112 0.000 1.348 82 N HN 0.488 nan 8.380 nan 0.000 0.484 83 I N -0.975 119.581 120.570 -0.023 0.000 2.797 83 I HA 0.655 4.825 4.170 0.000 0.000 0.310 83 I C -0.500 175.619 176.117 0.003 0.000 0.990 83 I CA -0.952 60.348 61.300 -0.001 0.000 1.228 83 I CB 0.580 38.588 38.000 0.012 0.000 1.406 83 I HN 0.153 nan 8.210 nan 0.000 0.534 84 V N 2.791 122.731 119.914 0.044 0.000 2.656 84 V HA 0.422 4.542 4.120 0.000 0.000 0.307 84 V C 0.270 176.412 176.094 0.080 0.000 1.051 84 V CA -0.722 61.636 62.300 0.098 0.000 0.893 84 V CB 1.366 33.298 31.823 0.182 0.000 0.999 84 V HN 1.281 nan 8.190 nan 0.000 0.426 85 C N 3.969 123.319 119.300 0.084 0.000 2.563 85 C HA 0.441 4.901 4.460 0.000 0.000 0.358 85 C C -0.737 174.281 174.990 0.047 0.000 1.336 85 C CA -1.061 57.989 59.018 0.054 0.000 2.454 85 C CB 0.791 28.560 27.740 0.049 0.000 2.448 85 C HN 0.715 nan 8.230 nan 0.000 0.670 86 P HA -0.134 nan 4.420 nan 0.000 0.215 86 P C 1.752 179.062 177.300 0.017 0.000 1.153 86 P CA 1.073 64.186 63.100 0.022 0.000 0.853 86 P CB -0.154 31.555 31.700 0.015 0.000 0.788 87 L N -0.585 120.648 121.223 0.017 0.000 2.027 87 L HA -0.125 4.215 4.340 0.000 0.000 0.206 87 L C 2.103 178.973 176.870 0.001 0.000 1.074 87 L CA 1.943 56.788 54.840 0.007 0.000 0.745 87 L CB -1.316 40.748 42.059 0.008 0.000 0.898 87 L HN -0.024 nan 8.230 nan 0.000 0.433 88 C N -1.054 118.257 119.300 0.019 0.000 2.446 88 C HA -0.068 4.392 4.460 0.000 0.000 0.279 88 C C 2.506 177.483 174.990 -0.021 0.000 1.366 88 C CA 1.137 60.154 59.018 -0.001 0.000 1.763 88 C CB -1.298 26.502 27.740 0.099 0.000 1.929 88 C HN 0.579 nan 8.230 nan 0.000 0.509 89 T N 1.116 115.683 114.554 0.022 0.000 2.977 89 T HA -0.051 4.299 4.350 0.000 0.000 0.271 89 T C 1.273 175.968 174.700 -0.010 0.000 1.105 89 T CA 1.098 63.210 62.100 0.020 0.000 1.116 89 T CB -0.086 68.802 68.868 0.032 0.000 0.878 89 T HN 0.283 nan 8.240 nan 0.000 0.509 90 L N -0.302 120.908 121.223 -0.021 0.000 2.642 90 L HA 0.391 4.731 4.340 0.000 0.000 0.233 90 L C 0.221 177.062 176.870 -0.048 0.000 1.077 90 L CA 0.286 55.109 54.840 -0.028 0.000 0.879 90 L CB -0.477 41.572 42.059 -0.017 0.000 1.151 90 L HN 0.186 nan 8.230 nan 0.000 0.495 91 Q N 1.142 120.902 119.800 -0.067 0.000 1.999 91 Q HA -0.145 4.195 4.340 0.000 0.000 0.274 91 Q C 0.099 176.065 176.000 -0.057 0.000 0.785 91 Q CA 0.455 56.205 55.803 -0.088 0.000 0.478 91 Q CB -0.875 27.810 28.738 -0.088 0.000 0.606 91 Q HN 0.335 nan 8.270 nan 0.000 0.321 92 R N 2.313 122.783 120.500 -0.050 0.000 2.596 92 R HA 0.075 4.415 4.340 0.000 0.000 0.077 92 R C -1.019 175.269 176.300 -0.020 0.000 0.524 92 R CA 1.021 57.101 56.100 -0.033 0.000 0.760 92 R CB -0.230 30.056 30.300 -0.023 0.000 0.901 92 R HN 0.870 nan 8.270 nan 0.000 0.601 93 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 93 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 93 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 93 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 93 Q HN 0.000 nan 8.270 nan 0.000 0.481