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 2y0s_1_J DATA FIRST_RESID 39 DATA SEQUENCE QNIELLMKNT EIWDNLLNGK ISVDEAKRLF EDNYKDYEK 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 176.016 176.000 0.026 0.000 1.003 39 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 39 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 40 N N 1.324 120.035 118.700 0.018 0.000 3.131 40 N HA 0.245 4.985 4.740 -0.000 0.000 0.312 40 N C 0.568 176.055 175.510 -0.038 0.000 1.433 40 N CA 0.141 53.185 53.050 -0.010 0.000 1.141 40 N CB 0.432 38.911 38.487 -0.012 0.000 1.431 40 N HN 0.470 nan 8.380 nan 0.000 0.523 41 I N 0.069 120.600 120.570 -0.064 0.000 2.272 41 I HA -0.092 4.077 4.170 -0.000 0.000 0.235 41 I C 1.771 177.800 176.117 -0.146 0.000 1.071 41 I CA 0.896 62.095 61.300 -0.168 0.000 1.374 41 I CB 0.027 37.836 38.000 -0.318 0.000 1.121 41 I HN 0.135 nan 8.210 nan 0.000 0.420 42 E N 0.754 120.890 120.200 -0.108 0.000 2.285 42 E HA -0.095 4.254 4.350 -0.000 0.000 0.194 42 E C 2.098 178.678 176.600 -0.034 0.000 0.997 42 E CA 0.751 57.114 56.400 -0.063 0.000 0.845 42 E CB 0.027 29.700 29.700 -0.045 0.000 0.782 42 E HN 0.351 nan 8.360 nan 0.000 0.491 43 L N -0.093 121.106 121.223 -0.041 0.000 2.044 43 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 43 L C 2.138 178.976 176.870 -0.054 0.000 1.075 43 L CA 1.136 55.954 54.840 -0.036 0.000 0.747 43 L CB -0.715 41.325 42.059 -0.032 0.000 0.903 43 L HN 0.039 nan 8.230 nan 0.000 0.435 44 L N -1.072 120.112 121.223 -0.065 0.000 2.275 44 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 44 L C 2.419 179.250 176.870 -0.066 0.000 1.119 44 L CA 1.429 56.214 54.840 -0.092 0.000 0.790 44 L CB -0.486 41.521 42.059 -0.087 0.000 0.919 44 L HN 0.259 nan 8.230 nan 0.000 0.443 45 M N -1.381 118.214 119.600 -0.008 0.000 2.156 45 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 45 M C 2.275 178.611 176.300 0.060 0.000 1.067 45 M CA 1.487 56.840 55.300 0.089 0.000 1.131 45 M CB -0.285 32.420 32.600 0.176 0.000 1.368 45 M HN 0.081 nan 8.290 nan 0.000 0.416 46 K N 0.635 121.042 120.400 0.012 0.000 2.155 46 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 46 K C 1.358 177.935 176.600 -0.037 0.000 1.052 46 K CA 1.255 57.538 56.287 -0.006 0.000 0.948 46 K CB -0.025 32.474 32.500 -0.002 0.000 0.728 46 K HN 0.384 nan 8.250 nan 0.000 0.448 47 N N -0.322 118.318 118.700 -0.100 0.000 2.018 47 N HA -0.187 4.553 4.740 -0.000 0.000 0.196 47 N C 1.708 177.018 175.510 -0.333 0.000 1.043 47 N CA 2.056 54.961 53.050 -0.242 0.000 0.856 47 N CB -0.311 37.952 38.487 -0.373 0.000 1.042 47 N HN 0.090 nan 8.380 nan 0.000 0.423 48 T N -0.011 114.382 114.554 -0.268 0.000 2.962 48 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 48 T C 1.579 176.275 174.700 -0.006 0.000 1.088 48 T CA 1.001 62.997 62.100 -0.174 0.000 1.127 48 T CB -0.144 68.665 68.868 -0.099 0.000 0.883 48 T HN 0.244 nan 8.240 nan 0.000 0.493 49 E N -0.375 119.822 120.200 -0.005 0.000 2.216 49 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 49 E C 1.934 178.570 176.600 0.061 0.000 0.988 49 E CA 0.558 56.967 56.400 0.016 0.000 0.834 49 E CB -0.029 29.652 29.700 -0.031 0.000 0.772 49 E HN 0.586 nan 8.360 nan 0.000 0.479 50 I N -0.513 120.117 120.570 0.101 0.000 2.406 50 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 50 I C 1.341 177.636 176.117 0.296 0.000 1.122 50 I CA 0.366 61.771 61.300 0.175 0.000 1.431 50 I CB -0.192 37.929 38.000 0.202 0.000 1.087 50 I HN 0.256 nan 8.210 nan 0.000 0.424 51 W N 1.570 122.873 121.300 0.005 0.000 2.611 51 W HA -0.152 4.508 4.660 0.000 0.000 0.251 51 W C 2.094 178.615 176.519 0.004 0.000 1.265 51 W CA 0.897 58.245 57.345 0.006 0.000 1.295 51 W CB -0.967 28.499 29.460 0.011 0.000 1.129 51 W HN 0.308 nan 8.180 nan 0.000 0.630 52 D N -0.045 120.482 120.400 0.212 0.000 2.162 52 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 52 D C 1.512 177.856 176.300 0.074 0.000 0.967 52 D CA 1.351 55.420 54.000 0.116 0.000 0.840 52 D CB -0.267 40.578 40.800 0.075 0.000 0.972 52 D HN -0.156 nan 8.370 nan 0.000 0.482 53 N N -0.232 118.510 118.700 0.071 0.000 2.520 53 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 53 N C 0.807 176.332 175.510 0.026 0.000 1.068 53 N CA 0.350 53.424 53.050 0.039 0.000 0.911 53 N CB -0.062 38.447 38.487 0.035 0.000 0.961 53 N HN 0.335 nan 8.380 nan 0.000 0.446 54 L N -0.263 120.976 121.223 0.026 0.000 2.688 54 L HA 0.168 4.508 4.340 -0.000 0.000 0.234 54 L C 0.544 177.417 176.870 0.006 0.000 1.192 54 L CA 0.063 54.903 54.840 -0.000 0.000 0.984 54 L CB 0.142 42.180 42.059 -0.034 0.000 1.232 54 L HN 0.078 nan 8.230 nan 0.000 0.465 55 L N -1.050 120.186 121.223 0.021 0.000 2.920 55 L HA 0.281 4.621 4.340 -0.000 0.000 0.168 55 L C 0.486 177.365 176.870 0.016 0.000 1.141 55 L CA 0.498 55.350 54.840 0.021 0.000 0.859 55 L CB 0.086 42.167 42.059 0.036 0.000 1.398 55 L HN 0.413 nan 8.230 nan 0.000 0.517 56 N N -2.370 116.341 118.700 0.018 0.000 3.512 56 N HA 0.302 5.042 4.740 -0.000 0.000 0.359 56 N C 0.135 175.651 175.510 0.010 0.000 0.985 56 N CA 0.153 53.210 53.050 0.011 0.000 0.864 56 N CB -0.326 38.166 38.487 0.008 0.000 3.375 56 N HN 0.126 nan 8.380 nan 0.000 0.780 57 G N -1.144 107.660 108.800 0.006 0.000 4.275 57 G HA2 0.215 4.175 3.960 -0.000 0.000 0.226 57 G HA3 0.215 4.175 3.960 -0.000 0.000 0.226 57 G C -1.480 173.419 174.900 -0.001 0.000 1.391 57 G CA -0.450 44.651 45.100 0.002 0.000 1.225 57 G HN 0.354 nan 8.290 nan 0.000 0.627 58 K N 0.399 120.800 120.400 0.002 0.000 2.513 58 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 58 K C 1.106 177.709 176.600 0.004 0.000 0.939 58 K CA -0.609 55.679 56.287 0.001 0.000 0.793 58 K CB 2.160 34.660 32.500 0.000 0.000 1.241 58 K HN 0.253 nan 8.250 nan 0.000 0.431 59 I N 0.217 120.789 120.570 0.003 0.000 4.624 59 I HA -0.499 3.671 4.170 -0.000 0.000 0.049 59 I C 1.562 177.684 176.117 0.009 0.000 0.621 59 I CA 2.063 63.366 61.300 0.005 0.000 0.836 59 I CB -1.485 36.518 38.000 0.005 0.000 0.765 59 I HN 0.705 nan 8.210 nan 0.000 0.159 60 S N 1.686 117.393 115.700 0.011 0.000 2.584 60 S HA -0.002 4.467 4.470 -0.000 0.000 0.240 60 S C 1.562 176.172 174.600 0.017 0.000 0.975 60 S CA 0.922 59.131 58.200 0.015 0.000 0.949 60 S CB -0.546 62.665 63.200 0.017 0.000 0.761 60 S HN 0.781 nan 8.310 nan 0.000 0.536 61 V N -1.175 118.746 119.914 0.012 0.000 3.041 61 V HA -0.010 4.110 4.120 -0.000 0.000 0.260 61 V C 1.656 177.759 176.094 0.016 0.000 1.105 61 V CA 1.300 63.607 62.300 0.011 0.000 1.125 61 V CB -0.730 31.093 31.823 -0.000 0.000 0.730 61 V HN 0.256 nan 8.190 nan 0.000 0.479 62 D N 1.312 121.721 120.400 0.016 0.000 2.311 62 D HA -0.165 4.475 4.640 -0.000 0.000 0.212 62 D C 1.968 178.285 176.300 0.028 0.000 0.972 62 D CA 1.864 55.876 54.000 0.020 0.000 0.887 62 D CB 0.200 41.010 40.800 0.016 0.000 0.915 62 D HN 0.750 nan 8.370 nan 0.000 0.497 63 E N 0.398 120.616 120.200 0.029 0.000 2.132 63 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 63 E C 2.131 178.759 176.600 0.047 0.000 0.951 63 E CA 0.399 56.821 56.400 0.036 0.000 0.843 63 E CB 0.031 29.750 29.700 0.033 0.000 0.807 63 E HN 0.093 nan 8.360 nan 0.000 0.467 64 A N 1.798 124.643 122.820 0.042 0.000 1.969 64 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 64 A C 1.943 179.565 177.584 0.063 0.000 1.169 64 A CA 1.292 53.357 52.037 0.047 0.000 0.635 64 A CB -0.187 18.829 19.000 0.027 0.000 0.810 64 A HN -0.005 nan 8.150 nan 0.000 0.445 65 K N -0.968 119.464 120.400 0.053 0.000 2.098 65 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 65 K C 2.365 179.062 176.600 0.163 0.000 1.051 65 K CA 1.117 57.451 56.287 0.078 0.000 0.957 65 K CB -0.099 32.420 32.500 0.033 0.000 0.738 65 K HN 0.472 nan 8.250 nan 0.000 0.447 66 R N 0.964 121.525 120.500 0.102 0.000 2.066 66 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 66 R C 1.674 178.025 176.300 0.086 0.000 1.131 66 R CA 0.998 57.148 56.100 0.083 0.000 0.955 66 R CB -0.147 30.183 30.300 0.049 0.000 0.851 66 R HN -0.021 nan 8.270 nan 0.000 0.432 67 L N 0.869 122.145 121.223 0.088 0.000 2.642 67 L HA -0.079 4.261 4.340 -0.000 0.000 0.236 67 L C 1.549 178.490 176.870 0.119 0.000 1.169 67 L CA 1.225 56.112 54.840 0.078 0.000 0.851 67 L CB -0.800 41.299 42.059 0.066 0.000 0.968 67 L HN 0.286 nan 8.230 nan 0.000 0.453 68 F N 0.019 119.969 119.950 -0.002 0.000 2.383 68 F HA 0.036 4.563 4.527 -0.000 0.000 0.287 68 F C 2.350 178.163 175.800 0.021 0.000 1.069 68 F CA 0.646 58.646 58.000 0.001 0.000 1.402 68 F CB 0.099 39.092 39.000 -0.012 0.000 1.116 68 F HN 0.078 nan 8.300 nan 0.000 0.549 69 E N 0.581 120.657 120.200 -0.206 0.000 2.347 69 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 69 E C 1.575 178.086 176.600 -0.149 0.000 1.008 69 E CA 1.318 57.537 56.400 -0.302 0.000 0.852 69 E CB -0.533 29.106 29.700 -0.101 0.000 0.783 69 E HN 0.472 nan 8.360 nan 0.000 0.505 70 D N -0.152 120.197 120.400 -0.085 0.000 2.097 70 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 70 D C 1.294 177.567 176.300 -0.044 0.000 0.984 70 D CA 1.153 55.129 54.000 -0.039 0.000 0.826 70 D CB -0.235 40.555 40.800 -0.017 0.000 0.973 70 D HN 0.129 nan 8.370 nan 0.000 0.460 71 N N -0.723 117.930 118.700 -0.077 0.000 2.223 71 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 71 N C 1.421 176.885 175.510 -0.076 0.000 1.016 71 N CA 0.579 53.585 53.050 -0.073 0.000 0.863 71 N CB -0.533 37.903 38.487 -0.084 0.000 0.983 71 N HN 0.350 nan 8.380 nan 0.000 0.429 72 Y N 1.450 121.591 120.300 -0.265 0.000 2.224 72 Y HA -0.091 4.458 4.550 -0.000 0.000 0.289 72 Y C 1.074 176.925 175.900 -0.082 0.000 1.146 72 Y CA 1.255 59.216 58.100 -0.232 0.000 1.182 72 Y CB 0.256 38.500 38.460 -0.359 0.000 0.983 72 Y HN -0.117 nan 8.280 nan 0.000 0.524 73 K N 0.252 120.700 120.400 0.080 0.000 2.469 73 K HA 0.050 4.369 4.320 -0.000 0.000 0.201 73 K C -0.127 176.480 176.600 0.011 0.000 1.028 73 K CA 0.498 56.819 56.287 0.056 0.000 1.170 73 K CB 0.140 32.678 32.500 0.064 0.000 0.874 73 K HN 0.399 nan 8.250 nan 0.000 0.507 74 D N -0.926 119.475 120.400 0.001 0.000 2.398 74 D HA -0.043 4.597 4.640 -0.000 0.000 0.210 74 D C 0.443 176.759 176.300 0.026 0.000 1.094 74 D CA 0.019 54.020 54.000 0.003 0.000 0.839 74 D CB 0.063 40.861 40.800 -0.002 0.000 0.963 74 D HN 0.104 nan 8.370 nan 0.000 0.506 75 Y N 2.110 122.322 120.300 -0.147 0.000 2.496 75 Y HA 0.128 4.678 4.550 -0.000 0.000 0.313 75 Y C 0.260 176.081 175.900 -0.132 0.000 1.184 75 Y CA 0.403 58.404 58.100 -0.164 0.000 1.275 75 Y CB -0.105 38.194 38.460 -0.269 0.000 1.103 75 Y HN -0.090 nan 8.280 nan 0.000 0.513 76 E N -0.117 119.984 120.200 -0.165 0.000 3.315 76 E HA 0.140 4.489 4.350 -0.000 0.000 0.153 76 E C -0.272 176.260 176.600 -0.114 0.000 0.934 76 E CA -0.238 56.046 56.400 -0.194 0.000 1.426 76 E CB -0.448 29.161 29.700 -0.152 0.000 1.048 76 E HN 0.189 nan 8.360 nan 0.000 0.422 77 K N 0.000 120.346 120.400 -0.091 0.000 2.780 77 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 77 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 77 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543