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 2yy0_1_D DATA FIRST_RESID 42 DATA SEQUENCE NSALDFLKHH LGAATPENPE IELLRLELAE MKEKYEAIVE ENKKLKAKLA DATA SEQUENCE QYE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 42 N C 0.000 175.526 175.510 0.027 0.000 1.280 42 N CA 0.000 53.060 53.050 0.018 0.000 0.885 42 N CB 0.000 38.493 38.487 0.011 0.000 1.341 43 S N 1.021 116.733 115.700 0.020 0.000 2.355 43 S HA 0.191 4.661 4.470 -0.000 0.000 0.222 43 S C 1.989 176.625 174.600 0.061 0.000 1.031 43 S CA 1.768 59.987 58.200 0.032 0.000 0.993 43 S CB -0.565 62.642 63.200 0.011 0.000 0.859 43 S HN 0.601 nan 8.310 nan 0.000 0.453 44 A N 1.068 123.900 122.820 0.020 0.000 2.067 44 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 44 A C 2.171 179.810 177.584 0.092 0.000 1.158 44 A CA 1.158 53.198 52.037 0.004 0.000 0.661 44 A CB -0.603 18.358 19.000 -0.065 0.000 0.801 44 A HN 0.617 nan 8.150 nan 0.000 0.452 45 L N -0.960 120.307 121.223 0.074 0.000 2.131 45 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 45 L C 2.109 179.038 176.870 0.098 0.000 1.087 45 L CA 1.826 56.714 54.840 0.079 0.000 0.767 45 L CB -0.177 41.911 42.059 0.048 0.000 0.917 45 L HN 0.386 nan 8.230 nan 0.000 0.441 46 D N -0.505 119.951 120.400 0.093 0.000 2.183 46 D HA -0.252 4.388 4.640 -0.000 0.000 0.203 46 D C 1.959 178.321 176.300 0.104 0.000 0.969 46 D CA 0.932 54.981 54.000 0.081 0.000 0.842 46 D CB -0.073 40.761 40.800 0.058 0.000 0.957 46 D HN 0.381 nan 8.370 nan 0.000 0.484 47 F N 0.600 120.522 119.950 -0.046 0.000 2.146 47 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 47 F C 1.972 177.696 175.800 -0.126 0.000 1.096 47 F CA 0.875 58.802 58.000 -0.121 0.000 1.275 47 F CB -0.362 38.558 39.000 -0.132 0.000 1.008 47 F HN 0.043 nan 8.300 nan 0.000 0.480 48 L N 0.696 122.086 121.223 0.279 0.000 2.093 48 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 48 L C 2.196 179.146 176.870 0.133 0.000 1.085 48 L CA 1.728 56.717 54.840 0.248 0.000 0.755 48 L CB -0.829 41.358 42.059 0.214 0.000 0.904 48 L HN -0.100 nan 8.230 nan 0.000 0.435 49 K N -0.929 119.524 120.400 0.087 0.000 2.097 49 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 49 K C 2.191 178.800 176.600 0.016 0.000 1.050 49 K CA 1.307 57.624 56.287 0.051 0.000 0.938 49 K CB -0.712 31.814 32.500 0.044 0.000 0.718 49 K HN 0.567 nan 8.250 nan 0.000 0.442 50 H N 0.426 119.422 119.070 -0.123 0.000 2.421 50 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 50 H C 0.983 176.215 175.328 -0.159 0.000 1.087 50 H CA 1.223 57.156 56.048 -0.192 0.000 1.330 50 H CB 0.174 29.729 29.762 -0.345 0.000 1.388 50 H HN 0.189 nan 8.280 nan 0.000 0.526 51 H N 0.508 119.517 119.070 -0.101 0.000 2.566 51 H HA 0.058 4.614 4.556 -0.000 0.000 0.277 51 H C 0.201 175.465 175.328 -0.107 0.000 1.046 51 H CA 0.693 56.674 56.048 -0.110 0.000 1.172 51 H CB -0.545 29.198 29.762 -0.033 0.000 1.319 51 H HN 0.394 nan 8.280 nan 0.000 0.621 52 L N -1.562 119.646 121.223 -0.024 0.000 2.420 52 L HA 0.500 4.840 4.340 -0.000 0.000 0.260 52 L C 0.432 177.246 176.870 -0.093 0.000 1.508 52 L CA -0.708 54.108 54.840 -0.041 0.000 0.835 52 L CB 1.027 43.084 42.059 -0.003 0.000 1.018 52 L HN -0.077 nan 8.230 nan 0.000 0.520 53 G N -0.185 108.522 108.800 -0.155 0.000 2.597 53 G HA2 0.723 4.683 3.960 -0.000 0.000 0.317 53 G HA3 0.723 4.683 3.960 -0.000 0.000 0.317 53 G C 0.372 175.208 174.900 -0.106 0.000 1.230 53 G CA 0.093 45.095 45.100 -0.163 0.000 0.996 53 G HN 0.363 nan 8.290 nan 0.000 0.490 54 A N -0.221 122.548 122.820 -0.084 0.000 1.920 54 A HA 0.624 4.944 4.320 -0.000 0.000 0.209 54 A C 1.855 179.408 177.584 -0.052 0.000 1.229 54 A CA 1.201 53.204 52.037 -0.056 0.000 0.671 54 A CB -0.766 18.210 19.000 -0.040 0.000 0.886 54 A HN 1.812 nan 8.150 nan 0.000 0.461 55 A N 2.251 125.039 122.820 -0.054 0.000 2.519 55 A HA 0.391 4.711 4.320 -0.000 0.000 0.275 55 A C 0.921 178.481 177.584 -0.039 0.000 1.082 55 A CA 0.909 52.923 52.037 -0.039 0.000 0.841 55 A CB -2.030 16.950 19.000 -0.032 0.000 0.984 55 A HN 2.026 nan 8.150 nan 0.000 0.531 56 T N 1.128 115.665 114.554 -0.029 0.000 0.571 56 T HA -0.103 4.247 4.350 -0.000 0.000 0.770 56 T C -2.037 172.645 174.700 -0.030 0.000 0.992 56 T CA 0.010 62.095 62.100 -0.025 0.000 4.058 56 T CB -1.491 67.368 68.868 -0.016 0.000 2.292 56 T HN 0.646 nan 8.240 nan 0.000 0.395 57 P HA 0.340 nan 4.420 nan 0.000 0.267 57 P C -0.012 177.274 177.300 -0.022 0.000 1.205 57 P CA 0.167 63.250 63.100 -0.029 0.000 0.765 57 P CB 0.466 32.151 31.700 -0.024 0.000 0.828 58 E N 2.892 123.078 120.200 -0.023 0.000 2.761 58 E HA 0.176 4.527 4.350 -0.000 0.000 0.266 58 E C -0.780 175.813 176.600 -0.011 0.000 1.097 58 E CA -0.548 55.844 56.400 -0.012 0.000 0.773 58 E CB 0.939 30.637 29.700 -0.004 0.000 1.453 58 E HN 0.515 nan 8.360 nan 0.000 0.388 59 N N 0.204 118.897 118.700 -0.012 0.000 2.321 59 N HA 0.464 5.204 4.740 -0.000 0.000 0.290 59 N C -2.413 173.091 175.510 -0.009 0.000 1.212 59 N CA -1.845 51.197 53.050 -0.014 0.000 0.767 59 N CB 1.436 39.910 38.487 -0.021 0.000 1.494 59 N HN -0.192 nan 8.380 nan 0.000 0.479 60 P HA -0.227 nan 4.420 nan 0.000 0.216 60 P C 0.980 178.276 177.300 -0.006 0.000 1.154 60 P CA 1.622 64.719 63.100 -0.005 0.000 0.865 60 P CB 0.295 31.991 31.700 -0.006 0.000 0.789 61 E N -0.257 119.938 120.200 -0.008 0.000 2.110 61 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 61 E C 1.845 178.441 176.600 -0.007 0.000 0.988 61 E CA 1.215 57.610 56.400 -0.008 0.000 0.804 61 E CB -1.135 28.560 29.700 -0.009 0.000 0.745 61 E HN 0.196 nan 8.360 nan 0.000 0.458 62 I N 0.732 121.297 120.570 -0.008 0.000 2.394 62 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 62 I C 1.949 178.063 176.117 -0.006 0.000 1.136 62 I CA 0.958 62.253 61.300 -0.008 0.000 1.425 62 I CB -0.181 37.813 38.000 -0.010 0.000 1.079 62 I HN 0.107 nan 8.210 nan 0.000 0.425 63 E N 0.373 120.570 120.200 -0.004 0.000 2.107 63 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 63 E C 2.109 178.708 176.600 -0.001 0.000 0.982 63 E CA 0.912 57.311 56.400 -0.002 0.000 0.809 63 E CB -0.423 29.278 29.700 0.001 0.000 0.756 63 E HN 0.308 nan 8.360 nan 0.000 0.459 64 L N 1.178 122.400 121.223 -0.002 0.000 1.994 64 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 64 L C 2.307 179.176 176.870 -0.002 0.000 1.071 64 L CA 1.478 56.317 54.840 -0.001 0.000 0.745 64 L CB -0.763 41.295 42.059 -0.002 0.000 0.892 64 L HN 0.051 nan 8.230 nan 0.000 0.431 65 L N -0.908 120.313 121.223 -0.004 0.000 2.042 65 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 65 L C 2.769 179.635 176.870 -0.006 0.000 1.076 65 L CA 1.442 56.279 54.840 -0.006 0.000 0.749 65 L CB -0.503 41.551 42.059 -0.008 0.000 0.893 65 L HN 0.258 nan 8.230 nan 0.000 0.432 66 R N -0.520 119.976 120.500 -0.006 0.000 2.075 66 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 66 R C 2.200 178.499 176.300 -0.003 0.000 1.126 66 R CA 1.214 57.311 56.100 -0.006 0.000 0.963 66 R CB -0.401 29.896 30.300 -0.005 0.000 0.858 66 R HN 0.183 nan 8.270 nan 0.000 0.435 67 L N 1.497 122.720 121.223 -0.001 0.000 2.056 67 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 67 L C 1.584 178.455 176.870 0.003 0.000 1.078 67 L CA 1.827 56.668 54.840 0.002 0.000 0.749 67 L CB -0.257 41.804 42.059 0.003 0.000 0.901 67 L HN 0.102 nan 8.230 nan 0.000 0.433 68 E N -0.773 119.428 120.200 0.001 0.000 2.106 68 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 68 E C 2.065 178.665 176.600 0.000 0.000 0.984 68 E CA 1.200 57.602 56.400 0.002 0.000 0.806 68 E CB -0.221 29.480 29.700 0.000 0.000 0.750 68 E HN 0.396 nan 8.360 nan 0.000 0.458 69 L N 0.457 121.677 121.223 -0.005 0.000 2.217 69 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 69 L C 2.034 178.900 176.870 -0.007 0.000 1.107 69 L CA 1.289 56.122 54.840 -0.011 0.000 0.783 69 L CB -0.220 41.829 42.059 -0.017 0.000 0.919 69 L HN 0.005 nan 8.230 nan 0.000 0.442 70 A N -0.761 122.058 122.820 -0.000 0.000 1.897 70 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 70 A C 2.135 179.727 177.584 0.015 0.000 1.181 70 A CA 1.403 53.443 52.037 0.005 0.000 0.620 70 A CB -0.480 18.523 19.000 0.006 0.000 0.821 70 A HN 0.533 nan 8.150 nan 0.000 0.443 71 E N -1.119 119.090 120.200 0.014 0.000 2.110 71 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 71 E C 1.924 178.543 176.600 0.032 0.000 0.988 71 E CA 1.575 57.988 56.400 0.021 0.000 0.804 71 E CB -0.248 29.462 29.700 0.016 0.000 0.745 71 E HN 0.617 nan 8.360 nan 0.000 0.458 72 M N 1.192 120.809 119.600 0.027 0.000 2.200 72 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 72 M C 1.971 178.311 176.300 0.067 0.000 1.066 72 M CA 1.521 56.846 55.300 0.042 0.000 1.127 72 M CB 0.144 32.754 32.600 0.017 0.000 1.379 72 M HN -0.210 nan 8.290 nan 0.000 0.420 73 K N 0.122 120.545 120.400 0.038 0.000 2.211 73 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 73 K C 1.901 178.567 176.600 0.110 0.000 1.050 73 K CA 1.660 57.977 56.287 0.050 0.000 0.945 73 K CB -0.232 32.273 32.500 0.008 0.000 0.732 73 K HN 0.606 nan 8.250 nan 0.000 0.451 74 E N 0.323 120.569 120.200 0.077 0.000 2.046 74 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 74 E C 1.532 178.176 176.600 0.073 0.000 0.982 74 E CA 1.031 57.471 56.400 0.066 0.000 0.800 74 E CB 0.084 29.809 29.700 0.040 0.000 0.756 74 E HN 0.239 nan 8.360 nan 0.000 0.449 75 K N -0.257 120.188 120.400 0.075 0.000 2.063 75 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 75 K C 2.152 178.796 176.600 0.073 0.000 1.048 75 K CA 1.601 57.925 56.287 0.060 0.000 0.928 75 K CB -0.400 32.135 32.500 0.060 0.000 0.713 75 K HN 0.216 nan 8.250 nan 0.000 0.442 76 Y N 2.141 122.441 120.300 0.001 0.000 2.165 76 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 76 Y C 2.073 177.973 175.900 0.001 0.000 1.155 76 Y CA 1.551 59.652 58.100 0.001 0.000 1.164 76 Y CB 0.179 38.639 38.460 0.001 0.000 0.978 76 Y HN 0.036 nan 8.280 nan 0.000 0.513 77 E N -0.088 120.202 120.200 0.149 0.000 2.216 77 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 77 E C 2.336 178.923 176.600 -0.022 0.000 0.988 77 E CA 0.820 57.258 56.400 0.064 0.000 0.834 77 E CB -0.411 29.351 29.700 0.104 0.000 0.772 77 E HN 0.573 nan 8.360 nan 0.000 0.479 78 A N 1.244 124.054 122.820 -0.016 0.000 1.902 78 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 78 A C 2.259 179.805 177.584 -0.063 0.000 1.181 78 A CA 0.998 53.019 52.037 -0.027 0.000 0.623 78 A CB -0.508 18.485 19.000 -0.012 0.000 0.818 78 A HN 0.161 nan 8.150 nan 0.000 0.443 79 I N 0.307 120.810 120.570 -0.112 0.000 2.353 79 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 79 I C 2.468 178.485 176.117 -0.167 0.000 1.119 79 I CA 1.346 62.562 61.300 -0.140 0.000 1.417 79 I CB -0.255 37.642 38.000 -0.172 0.000 1.078 79 I HN 0.341 nan 8.210 nan 0.000 0.421 80 V N -0.729 119.043 119.914 -0.237 0.000 2.594 80 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 80 V C 2.265 178.305 176.094 -0.090 0.000 1.069 80 V CA 2.077 64.265 62.300 -0.187 0.000 1.082 80 V CB -0.776 30.935 31.823 -0.187 0.000 0.680 80 V HN 0.420 nan 8.190 nan 0.000 0.469 81 E N 1.327 121.484 120.200 -0.070 0.000 2.046 81 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 81 E C 2.091 178.669 176.600 -0.038 0.000 0.982 81 E CA 1.831 58.207 56.400 -0.039 0.000 0.800 81 E CB -0.426 29.258 29.700 -0.027 0.000 0.756 81 E HN 0.746 nan 8.360 nan 0.000 0.449 82 E N 0.270 120.442 120.200 -0.046 0.000 2.058 82 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 82 E C 2.014 178.593 176.600 -0.035 0.000 0.997 82 E CA 1.390 57.768 56.400 -0.036 0.000 0.801 82 E CB -0.266 29.410 29.700 -0.039 0.000 0.746 82 E HN 0.404 nan 8.360 nan 0.000 0.450 83 N N 0.591 119.262 118.700 -0.049 0.000 2.223 83 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 83 N C 1.816 177.309 175.510 -0.029 0.000 1.016 83 N CA 0.618 53.644 53.050 -0.041 0.000 0.863 83 N CB -0.011 38.442 38.487 -0.057 0.000 0.983 83 N HN 0.053 nan 8.380 nan 0.000 0.429 84 K N 1.874 122.256 120.400 -0.030 0.000 2.002 84 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 84 K C 1.722 178.311 176.600 -0.017 0.000 1.048 84 K CA 1.258 57.532 56.287 -0.021 0.000 0.930 84 K CB 0.138 32.626 32.500 -0.020 0.000 0.714 84 K HN 0.042 nan 8.250 nan 0.000 0.438 85 K N 0.256 120.646 120.400 -0.017 0.000 2.057 85 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 85 K C 2.071 178.666 176.600 -0.008 0.000 1.049 85 K CA 1.060 57.339 56.287 -0.013 0.000 0.931 85 K CB -0.132 32.361 32.500 -0.011 0.000 0.714 85 K HN 0.059 nan 8.250 nan 0.000 0.440 86 L N 1.728 122.948 121.223 -0.005 0.000 2.079 86 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 86 L C 1.812 178.686 176.870 0.007 0.000 1.081 86 L CA 1.763 56.606 54.840 0.005 0.000 0.752 86 L CB -0.446 41.614 42.059 0.001 0.000 0.896 86 L HN 0.073 nan 8.230 nan 0.000 0.433 87 K N -1.292 119.106 120.400 -0.003 0.000 2.432 87 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 87 K C 2.014 178.609 176.600 -0.009 0.000 1.038 87 K CA 0.683 56.969 56.287 -0.002 0.000 0.986 87 K CB -0.014 32.482 32.500 -0.006 0.000 0.782 87 K HN 0.296 nan 8.250 nan 0.000 0.485 88 A N 1.749 124.560 122.820 -0.015 0.000 1.855 88 A HA -0.105 4.215 4.320 -0.000 0.000 0.213 88 A C 1.875 179.430 177.584 -0.048 0.000 1.195 88 A CA 1.121 53.140 52.037 -0.030 0.000 0.610 88 A CB -0.060 18.922 19.000 -0.030 0.000 0.837 88 A HN 0.008 nan 8.150 nan 0.000 0.444 89 K N -0.287 120.091 120.400 -0.037 0.000 2.025 89 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 89 K C 1.827 178.420 176.600 -0.012 0.000 1.049 89 K CA 0.643 56.896 56.287 -0.058 0.000 0.933 89 K CB -0.686 31.832 32.500 0.029 0.000 0.714 89 K HN 0.366 nan 8.250 nan 0.000 0.438 90 L N 1.166 122.413 121.223 0.041 0.000 2.351 90 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 90 L C 1.984 178.876 176.870 0.036 0.000 1.127 90 L CA 1.481 56.361 54.840 0.066 0.000 0.786 90 L CB -0.980 41.105 42.059 0.043 0.000 0.914 90 L HN 0.072 nan 8.230 nan 0.000 0.443 91 A N -1.337 121.478 122.820 -0.007 0.000 1.911 91 A HA -0.122 4.198 4.320 -0.000 0.000 0.212 91 A C 2.049 179.604 177.584 -0.048 0.000 1.189 91 A CA 0.476 52.502 52.037 -0.019 0.000 0.639 91 A CB -0.119 18.864 19.000 -0.028 0.000 0.839 91 A HN 0.478 nan 8.150 nan 0.000 0.449 92 Q N -0.885 118.841 119.800 -0.123 0.000 1.948 92 Q HA -0.213 4.127 4.340 -0.000 0.000 0.205 92 Q C 1.663 177.562 176.000 -0.169 0.000 0.992 92 Q CA 2.018 57.687 55.803 -0.222 0.000 0.849 92 Q CB -0.487 27.986 28.738 -0.441 0.000 0.918 92 Q HN 0.769 nan 8.270 nan 0.000 0.421 93 Y N 0.952 121.250 120.300 -0.003 0.000 2.639 93 Y HA -0.029 4.521 4.550 -0.000 0.000 0.297 93 Y C 0.718 176.616 175.900 -0.003 0.000 1.151 93 Y CA 0.909 59.008 58.100 -0.003 0.000 1.335 93 Y CB -0.751 37.708 38.460 -0.003 0.000 0.994 93 Y HN 0.259 nan 8.280 nan 0.000 0.548 94 E N 0.000 120.260 120.200 0.101 0.000 0.000 94 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 94 E CA 0.000 56.437 56.400 0.062 0.000 0.000 94 E CB 0.000 29.728 29.700 0.047 0.000 0.000 94 E HN 0.000 nan 8.360 nan 0.000 0.000