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 2oo9_1_B DATA FIRST_RESID 855 DATA SEQUENCE SQLSSEIENL XSQGYSYQDI QKALVIAQNN IEXAKNILRE FAAA 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 855 S HA 0.000 nan 4.470 nan 0.000 0.327 855 S C 0.000 174.609 174.600 0.015 0.000 1.055 855 S CA 0.000 58.209 58.200 0.014 0.000 1.107 855 S CB 0.000 63.209 63.200 0.014 0.000 0.593 856 Q N 0.481 120.288 119.800 0.013 0.000 2.045 856 Q HA -0.075 4.262 4.340 -0.005 0.000 0.206 856 Q C 1.852 177.860 176.000 0.013 0.000 0.991 856 Q CA 1.770 57.580 55.803 0.011 0.000 0.851 856 Q CB -0.426 28.317 28.738 0.008 0.000 0.911 856 Q HN 0.655 nan 8.270 nan 0.000 0.418 857 L N 0.391 121.622 121.223 0.013 0.000 2.127 857 L HA -0.073 4.264 4.340 -0.005 0.000 0.203 857 L C 2.602 179.484 176.870 0.021 0.000 1.080 857 L CA 1.173 56.021 54.840 0.013 0.000 0.768 857 L CB -0.589 41.476 42.059 0.010 0.000 0.924 857 L HN 0.237 nan 8.230 nan 0.000 0.444 858 S N -1.209 114.508 115.700 0.028 0.000 2.402 858 S HA -0.146 4.321 4.470 -0.005 0.000 0.229 858 S C 2.086 176.711 174.600 0.041 0.000 1.021 858 S CA 1.311 59.537 58.200 0.042 0.000 0.974 858 S CB -0.324 62.902 63.200 0.044 0.000 0.800 858 S HN 0.254 nan 8.310 nan 0.000 0.484 859 S N 1.612 117.330 115.700 0.031 0.000 2.400 859 S HA -0.073 4.394 4.470 -0.005 0.000 0.232 859 S C 1.974 176.593 174.600 0.031 0.000 1.025 859 S CA 1.212 59.430 58.200 0.030 0.000 0.993 859 S CB -0.388 62.826 63.200 0.023 0.000 0.808 859 S HN 0.573 nan 8.310 nan 0.000 0.478 860 E N 0.845 121.060 120.200 0.025 0.000 2.072 860 E HA -0.057 4.290 4.350 -0.005 0.000 0.191 860 E C 2.040 178.657 176.600 0.028 0.000 0.985 860 E CA 0.783 57.196 56.400 0.021 0.000 0.801 860 E CB -0.302 29.402 29.700 0.007 0.000 0.750 860 E HN 0.515 nan 8.360 nan 0.000 0.452 861 I N 1.091 121.680 120.570 0.031 0.000 2.202 861 I HA -0.226 3.940 4.170 -0.005 0.000 0.242 861 I C 2.641 178.805 176.117 0.078 0.000 1.091 861 I CA 0.962 62.287 61.300 0.042 0.000 1.368 861 I CB -0.181 37.848 38.000 0.047 0.000 1.058 861 I HN 0.098 nan 8.210 nan 0.000 0.410 862 E N 1.006 121.252 120.200 0.076 0.000 2.070 862 E HA -0.333 4.014 4.350 -0.005 0.000 0.197 862 E C 1.858 178.497 176.600 0.066 0.000 1.004 862 E CA 2.115 58.558 56.400 0.072 0.000 0.805 862 E CB -0.131 29.602 29.700 0.055 0.000 0.744 862 E HN 0.441 nan 8.360 nan 0.000 0.451 863 N N -0.357 118.378 118.700 0.058 0.000 2.188 863 N HA -0.093 4.644 4.740 -0.005 0.000 0.184 863 N C 0.819 176.382 175.510 0.089 0.000 1.018 863 N CA 0.472 53.557 53.050 0.059 0.000 0.858 863 N CB -0.009 38.507 38.487 0.049 0.000 0.989 863 N HN -0.001 nan 8.380 nan 0.000 0.426 867 Q N 0.918 120.693 119.800 -0.043 0.000 2.435 867 Q HA 0.290 4.627 4.340 -0.005 0.000 0.207 867 Q C 1.368 177.165 176.000 -0.337 0.000 0.956 867 Q CA 0.827 56.535 55.803 -0.159 0.000 0.917 867 Q CB 0.188 28.846 28.738 -0.133 0.000 0.997 867 Q HN 0.662 nan 8.270 nan 0.000 0.497 868 G N -0.227 108.424 108.800 -0.249 0.000 2.175 868 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.182 868 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.182 868 G C -0.401 174.375 174.900 -0.207 0.000 1.003 868 G CA -0.671 44.298 45.100 -0.218 0.000 0.666 868 G HN 0.284 nan 8.290 nan 0.000 0.506 869 Y N 2.356 122.671 120.300 0.025 0.000 2.346 869 Y HA 0.449 4.995 4.550 -0.007 0.000 0.330 869 Y C 1.495 177.418 175.900 0.038 0.000 1.178 869 Y CA 0.084 58.199 58.100 0.025 0.000 1.331 869 Y CB 1.042 39.511 38.460 0.014 0.000 1.253 869 Y HN 0.332 nan 8.280 nan 0.000 0.529 870 S N 2.161 117.986 115.700 0.208 0.000 2.585 870 S HA -0.039 4.428 4.470 -0.005 0.000 0.273 870 S C 0.779 175.480 174.600 0.168 0.000 1.339 870 S CA -0.706 57.592 58.200 0.162 0.000 1.028 870 S CB 0.439 63.716 63.200 0.129 0.000 0.906 870 S HN 0.776 nan 8.310 nan 0.000 0.528 871 Y N 1.745 122.081 120.300 0.061 0.000 2.151 871 Y HA -0.239 4.312 4.550 0.003 0.000 0.284 871 Y C 2.742 178.663 175.900 0.034 0.000 1.166 871 Y CA 2.481 60.608 58.100 0.045 0.000 1.163 871 Y CB -0.430 38.049 38.460 0.032 0.000 0.974 871 Y HN 0.844 nan 8.280 nan 0.000 0.511 872 Q N 0.484 120.390 119.800 0.176 0.000 2.084 872 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 872 Q C 1.681 177.678 176.000 -0.006 0.000 0.978 872 Q CA 2.219 58.071 55.803 0.081 0.000 0.844 872 Q CB -0.404 28.398 28.738 0.106 0.000 0.898 872 Q HN 0.464 nan 8.270 nan 0.000 0.426 873 D N -0.433 119.976 120.400 0.015 0.000 2.144 873 D HA -0.125 4.512 4.640 -0.005 0.000 0.199 873 D C 1.740 177.991 176.300 -0.081 0.000 0.984 873 D CA 1.079 55.073 54.000 -0.010 0.000 0.834 873 D CB -0.097 40.731 40.800 0.046 0.000 0.955 873 D HN 0.363 nan 8.370 nan 0.000 0.465 874 I N 0.657 121.157 120.570 -0.117 0.000 2.252 874 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 874 I C 2.400 178.391 176.117 -0.210 0.000 1.102 874 I CA 0.814 62.004 61.300 -0.182 0.000 1.385 874 I CB -0.113 37.767 38.000 -0.201 0.000 1.064 874 I HN -0.056 nan 8.210 nan 0.000 0.414 875 Q N 0.956 120.596 119.800 -0.266 0.000 2.061 875 Q HA -0.220 4.117 4.340 -0.005 0.000 0.204 875 Q C 2.200 178.130 176.000 -0.117 0.000 0.984 875 Q CA 1.532 57.210 55.803 -0.209 0.000 0.846 875 Q CB -0.433 28.190 28.738 -0.192 0.000 0.902 875 Q HN 0.477 nan 8.270 nan 0.000 0.421 876 K N 0.268 120.614 120.400 -0.091 0.000 2.020 876 K HA -0.142 4.175 4.320 -0.005 0.000 0.212 876 K C 2.055 178.609 176.600 -0.078 0.000 1.050 876 K CA 1.378 57.624 56.287 -0.068 0.000 0.929 876 K CB -0.178 32.290 32.500 -0.054 0.000 0.714 876 K HN 0.179 nan 8.250 nan 0.000 0.443 877 A N 1.191 123.955 122.820 -0.093 0.000 1.933 877 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 877 A C 2.128 179.660 177.584 -0.086 0.000 1.175 877 A CA 1.232 53.212 52.037 -0.096 0.000 0.628 877 A CB -0.531 18.397 19.000 -0.121 0.000 0.814 877 A HN 0.188 nan 8.150 nan 0.000 0.444 878 L N -0.727 120.440 121.223 -0.093 0.000 2.027 878 L HA -0.152 4.185 4.340 -0.005 0.000 0.206 878 L C 2.545 179.379 176.870 -0.060 0.000 1.074 878 L CA 1.041 55.835 54.840 -0.077 0.000 0.745 878 L CB -0.627 41.381 42.059 -0.085 0.000 0.898 878 L HN 0.236 nan 8.230 nan 0.000 0.433 879 V N 0.338 120.216 119.914 -0.060 0.000 2.255 879 V HA -0.326 3.791 4.120 -0.005 0.000 0.247 879 V C 2.335 178.402 176.094 -0.045 0.000 1.051 879 V CA 2.084 64.356 62.300 -0.046 0.000 1.018 879 V CB -0.369 31.428 31.823 -0.043 0.000 0.641 879 V HN 0.314 nan 8.190 nan 0.000 0.445 880 I N 0.472 121.010 120.570 -0.053 0.000 2.226 880 I HA -0.227 3.940 4.170 -0.005 0.000 0.245 880 I C 2.395 178.484 176.117 -0.047 0.000 1.100 880 I CA 1.607 62.874 61.300 -0.055 0.000 1.374 880 I CB -0.464 37.493 38.000 -0.071 0.000 1.057 880 I HN 0.298 nan 8.210 nan 0.000 0.413 881 A N -0.348 122.443 122.820 -0.047 0.000 2.235 881 A HA -0.069 4.248 4.320 -0.005 0.000 0.208 881 A C 1.095 178.659 177.584 -0.032 0.000 1.172 881 A CA 0.128 52.142 52.037 -0.038 0.000 0.786 881 A CB -0.455 18.521 19.000 -0.041 0.000 0.804 881 A HN 0.590 nan 8.150 nan 0.000 0.479 882 Q N -1.175 118.606 119.800 -0.032 0.000 2.453 882 Q HA -0.281 4.056 4.340 -0.005 0.000 0.294 882 Q C 0.044 176.028 176.000 -0.025 0.000 1.295 882 Q CA 0.605 56.392 55.803 -0.026 0.000 0.853 882 Q CB -2.447 26.278 28.738 -0.021 0.000 1.193 882 Q HN 0.883 nan 8.270 nan 0.000 0.461 883 N N -1.232 117.450 118.700 -0.031 0.000 2.741 883 N HA -0.201 4.536 4.740 -0.005 0.000 0.251 883 N C -0.492 175.003 175.510 -0.026 0.000 1.112 883 N CA 0.507 53.539 53.050 -0.030 0.000 0.750 883 N CB -0.488 37.985 38.487 -0.023 0.000 1.119 883 N HN 0.466 nan 8.380 nan 0.000 0.561 884 N N 1.509 120.194 118.700 -0.026 0.000 2.402 884 N HA 0.150 4.887 4.740 -0.005 0.000 0.259 884 N C 0.890 176.384 175.510 -0.027 0.000 1.167 884 N CA 0.079 53.116 53.050 -0.022 0.000 0.949 884 N CB 0.328 38.804 38.487 -0.019 0.000 1.212 884 N HN 0.270 nan 8.380 nan 0.000 0.493 885 I N 1.284 121.839 120.570 -0.026 0.000 2.226 885 I HA -0.184 3.983 4.170 -0.005 0.000 0.245 885 I C 1.501 177.601 176.117 -0.029 0.000 1.100 885 I CA 0.734 62.016 61.300 -0.030 0.000 1.374 885 I CB -0.152 37.834 38.000 -0.023 0.000 1.057 885 I HN 0.618 nan 8.210 nan 0.000 0.413 889 K N 0.977 121.329 120.400 -0.081 0.000 2.097 889 K HA -0.111 4.206 4.320 -0.005 0.000 0.206 889 K C 1.492 178.047 176.600 -0.075 0.000 1.049 889 K CA 1.638 57.868 56.287 -0.095 0.000 0.933 889 K CB -0.165 32.308 32.500 -0.045 0.000 0.717 889 K HN 0.482 nan 8.250 nan 0.000 0.442 890 N N 1.165 119.846 118.700 -0.032 0.000 2.120 890 N HA -0.130 4.607 4.740 -0.005 0.000 0.188 890 N C 1.838 177.367 175.510 0.031 0.000 1.024 890 N CA 1.150 54.200 53.050 -0.001 0.000 0.852 890 N CB -0.257 38.239 38.487 0.015 0.000 1.003 890 N HN 0.173 nan 8.380 nan 0.000 0.424 891 I N 0.915 121.505 120.570 0.034 0.000 2.127 891 I HA -0.263 3.904 4.170 -0.005 0.000 0.241 891 I C 2.090 178.255 176.117 0.081 0.000 1.075 891 I CA 0.980 62.347 61.300 0.112 0.000 1.334 891 I CB -0.315 37.694 38.000 0.014 0.000 1.040 891 I HN 0.053 nan 8.210 nan 0.000 0.405 892 L N 0.075 121.227 121.223 -0.119 0.000 2.017 892 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 892 L C 2.800 179.568 176.870 -0.171 0.000 1.073 892 L CA 1.382 56.021 54.840 -0.335 0.000 0.745 892 L CB -0.596 40.935 42.059 -0.879 0.000 0.894 892 L HN 0.172 nan 8.230 nan 0.000 0.432 893 R N -0.143 120.307 120.500 -0.083 0.000 2.091 893 R HA -0.180 4.157 4.340 -0.005 0.000 0.238 893 R C 2.070 178.378 176.300 0.014 0.000 1.136 893 R CA 1.444 57.580 56.100 0.060 0.000 0.959 893 R CB 0.053 30.375 30.300 0.036 0.000 0.856 893 R HN 0.306 nan 8.270 nan 0.000 0.437 894 E N -1.422 118.747 120.200 -0.052 0.000 2.318 894 E HA -0.042 4.305 4.350 -0.005 0.000 0.193 894 E C 1.021 177.318 176.600 -0.504 0.000 0.998 894 E CA 0.825 57.055 56.400 -0.283 0.000 0.859 894 E CB 0.298 29.779 29.700 -0.365 0.000 0.812 894 E HN 0.324 nan 8.360 nan 0.000 0.492 895 F N -0.464 119.493 119.950 0.012 0.000 2.754 895 F HA 0.344 4.867 4.527 -0.006 0.000 0.316 895 F C 0.864 176.685 175.800 0.036 0.000 0.959 895 F CA -0.240 57.768 58.000 0.013 0.000 1.148 895 F CB 0.108 39.103 39.000 -0.008 0.000 0.951 895 F HN -0.224 nan 8.300 nan 0.000 0.625 896 A N 1.257 124.210 122.820 0.221 0.000 2.340 896 A HA 0.688 5.005 4.320 -0.005 0.000 0.268 896 A C 0.266 178.007 177.584 0.261 0.000 1.100 896 A CA -0.067 52.097 52.037 0.213 0.000 0.803 896 A CB -0.045 19.044 19.000 0.148 0.000 1.043 896 A HN 0.223 nan 8.150 nan 0.000 0.488 897 A N 0.983 123.920 122.820 0.195 0.000 2.477 897 A HA 0.575 4.892 4.320 -0.005 0.000 0.246 897 A C 0.621 178.277 177.584 0.119 0.000 1.078 897 A CA 0.513 52.628 52.037 0.130 0.000 0.770 897 A CB -0.170 18.881 19.000 0.084 0.000 1.011 897 A HN 2.127 nan 8.150 nan 0.000 0.494 898 A N 0.000 122.803 122.820 -0.028 0.000 0.000 898 A HA 0.000 4.317 4.320 -0.005 0.000 0.000 898 A CA 0.000 51.882 52.037 -0.258 0.000 0.000 898 A CB 0.000 18.663 19.000 -0.563 0.000 0.000 898 A HN 0.000 nan 8.150 nan 0.000 0.000