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 2o98_1_Q DATA FIRST_RESID 907 DATA SEQUENCE FNELNQLAEE AKRRAEIARQ RELHTLKGHV ESVVKLKGLD IETIQQSYDI 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 907 F HA 0.000 nan 4.527 nan 0.000 0.279 907 F C 0.000 175.800 175.800 0.000 0.000 0.967 907 F CA 0.000 58.000 58.000 0.000 0.000 1.383 907 F CB 0.000 39.000 39.000 0.000 0.000 1.145 908 N N 1.536 120.346 118.700 0.185 0.000 2.051 908 N HA -0.126 4.614 4.740 -0.000 0.000 0.192 908 N C 1.354 176.897 175.510 0.056 0.000 1.049 908 N CA 2.354 55.462 53.050 0.098 0.000 0.845 908 N CB -0.059 38.472 38.487 0.073 0.000 1.031 908 N HN 0.366 nan 8.380 nan 0.000 0.425 909 E N 0.411 120.628 120.200 0.028 0.000 2.150 909 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 909 E C 1.817 178.424 176.600 0.013 0.000 0.985 909 E CA 0.511 56.917 56.400 0.010 0.000 0.814 909 E CB -0.166 29.528 29.700 -0.009 0.000 0.752 909 E HN 0.282 nan 8.360 nan 0.000 0.466 910 L N 0.835 122.070 121.223 0.019 0.000 2.056 910 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 910 L C 1.720 178.617 176.870 0.044 0.000 1.078 910 L CA 1.661 56.517 54.840 0.027 0.000 0.749 910 L CB -0.330 41.747 42.059 0.030 0.000 0.901 910 L HN 0.040 nan 8.230 nan 0.000 0.433 911 N N -0.726 118.011 118.700 0.062 0.000 2.270 911 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 911 N C 1.718 177.247 175.510 0.032 0.000 1.016 911 N CA 0.949 54.029 53.050 0.050 0.000 0.870 911 N CB 0.017 38.536 38.487 0.054 0.000 0.979 911 N HN 0.521 nan 8.380 nan 0.000 0.431 912 Q N 0.608 120.426 119.800 0.029 0.000 2.124 912 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 912 Q C 2.239 178.248 176.000 0.016 0.000 0.977 912 Q CA 0.534 56.349 55.803 0.020 0.000 0.850 912 Q CB -0.460 28.288 28.738 0.018 0.000 0.901 912 Q HN 0.403 nan 8.270 nan 0.000 0.429 913 L N 0.608 121.841 121.223 0.016 0.000 1.989 913 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 913 L C 2.324 179.202 176.870 0.013 0.000 1.071 913 L CA 1.680 56.527 54.840 0.012 0.000 0.749 913 L CB -0.414 41.650 42.059 0.009 0.000 0.890 913 L HN 0.189 nan 8.230 nan 0.000 0.431 914 A N -1.008 121.823 122.820 0.018 0.000 1.969 914 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 914 A C 2.119 179.711 177.584 0.014 0.000 1.169 914 A CA 1.499 53.546 52.037 0.017 0.000 0.635 914 A CB -0.444 18.569 19.000 0.022 0.000 0.810 914 A HN 0.525 nan 8.150 nan 0.000 0.445 915 E N -0.364 119.845 120.200 0.014 0.000 2.072 915 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 915 E C 1.982 178.588 176.600 0.009 0.000 0.985 915 E CA 1.463 57.870 56.400 0.012 0.000 0.801 915 E CB -0.214 29.493 29.700 0.012 0.000 0.750 915 E HN 0.744 nan 8.360 nan 0.000 0.452 916 E N 1.305 121.511 120.200 0.009 0.000 2.077 916 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 916 E C 1.883 178.487 176.600 0.008 0.000 0.989 916 E CA 1.431 57.836 56.400 0.008 0.000 0.800 916 E CB -0.247 29.457 29.700 0.007 0.000 0.746 916 E HN 0.181 nan 8.360 nan 0.000 0.452 917 A N 0.905 123.730 122.820 0.008 0.000 1.902 917 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 917 A C 2.219 179.807 177.584 0.008 0.000 1.181 917 A CA 1.887 53.929 52.037 0.008 0.000 0.623 917 A CB -0.603 18.402 19.000 0.009 0.000 0.818 917 A HN 0.254 nan 8.150 nan 0.000 0.443 918 K N -0.662 119.743 120.400 0.008 0.000 2.057 918 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 918 K C 2.388 178.991 176.600 0.006 0.000 1.049 918 K CA 1.478 57.770 56.287 0.007 0.000 0.931 918 K CB -0.189 32.315 32.500 0.008 0.000 0.714 918 K HN 0.451 nan 8.250 nan 0.000 0.440 919 R N 0.538 121.041 120.500 0.005 0.000 2.096 919 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 919 R C 2.191 178.493 176.300 0.003 0.000 1.127 919 R CA 1.304 57.406 56.100 0.004 0.000 0.968 919 R CB 0.031 30.333 30.300 0.003 0.000 0.861 919 R HN 0.148 nan 8.270 nan 0.000 0.440 920 R N -0.161 120.342 120.500 0.005 0.000 2.090 920 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 920 R C 2.299 178.603 176.300 0.006 0.000 1.110 920 R CA 1.063 57.167 56.100 0.006 0.000 0.973 920 R CB -0.354 29.951 30.300 0.008 0.000 0.869 920 R HN 0.245 nan 8.270 nan 0.000 0.440 921 A N 1.559 124.383 122.820 0.006 0.000 1.917 921 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 921 A C 2.084 179.671 177.584 0.005 0.000 1.182 921 A CA 1.932 53.973 52.037 0.006 0.000 0.633 921 A CB -0.387 18.617 19.000 0.006 0.000 0.819 921 A HN 0.305 nan 8.150 nan 0.000 0.448 922 E N 0.078 120.281 120.200 0.004 0.000 2.106 922 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 922 E C 1.677 178.278 176.600 0.001 0.000 0.984 922 E CA 1.254 57.657 56.400 0.004 0.000 0.806 922 E CB -0.390 29.312 29.700 0.004 0.000 0.750 922 E HN 0.641 nan 8.360 nan 0.000 0.458 923 I N 0.445 121.012 120.570 -0.005 0.000 2.179 923 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 923 I C 2.379 178.486 176.117 -0.016 0.000 1.088 923 I CA 1.130 62.419 61.300 -0.017 0.000 1.357 923 I CB -0.403 37.587 38.000 -0.018 0.000 1.051 923 I HN 0.230 nan 8.210 nan 0.000 0.409 924 A N 0.554 123.375 122.820 0.001 0.000 1.908 924 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 924 A C 2.447 180.038 177.584 0.012 0.000 1.181 924 A CA 1.759 53.803 52.037 0.012 0.000 0.627 924 A CB -0.668 18.342 19.000 0.017 0.000 0.818 924 A HN 0.354 nan 8.150 nan 0.000 0.445 925 R N -0.624 119.881 120.500 0.008 0.000 2.096 925 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 925 R C 2.224 178.534 176.300 0.015 0.000 1.127 925 R CA 1.599 57.705 56.100 0.008 0.000 0.968 925 R CB -0.220 30.084 30.300 0.007 0.000 0.861 925 R HN 0.645 nan 8.270 nan 0.000 0.440 926 Q N -0.215 119.600 119.800 0.026 0.000 2.123 926 Q HA -0.120 4.220 4.340 -0.000 0.000 0.199 926 Q C 2.128 178.175 176.000 0.078 0.000 0.966 926 Q CA 1.091 56.942 55.803 0.080 0.000 0.845 926 Q CB -0.046 28.729 28.738 0.062 0.000 0.907 926 Q HN 0.325 nan 8.270 nan 0.000 0.439 927 R N 0.894 121.396 120.500 0.003 0.000 2.096 927 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 927 R C 2.139 178.487 176.300 0.079 0.000 1.127 927 R CA 1.242 57.337 56.100 -0.008 0.000 0.968 927 R CB -0.041 30.221 30.300 -0.063 0.000 0.861 927 R HN 0.325 nan 8.270 nan 0.000 0.440 928 E N 0.449 120.684 120.200 0.058 0.000 2.208 928 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 928 E C 1.772 178.394 176.600 0.037 0.000 0.988 928 E CA 0.570 57.009 56.400 0.065 0.000 0.828 928 E CB 0.154 29.873 29.700 0.033 0.000 0.763 928 E HN 0.303 nan 8.360 nan 0.000 0.478 929 L N -0.162 121.034 121.223 -0.046 0.000 2.162 929 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 929 L C 1.568 178.246 176.870 -0.321 0.000 1.086 929 L CA 0.983 55.685 54.840 -0.230 0.000 0.778 929 L CB -0.016 41.792 42.059 -0.419 0.000 0.928 929 L HN 0.307 nan 8.230 nan 0.000 0.446 930 H N -1.678 117.408 119.070 0.027 0.000 2.986 930 H HA 0.190 4.746 4.556 -0.000 0.000 0.267 930 H C 0.273 175.624 175.328 0.038 0.000 1.072 930 H CA 0.524 56.583 56.048 0.018 0.000 1.202 930 H CB 0.631 30.392 29.762 -0.001 0.000 1.535 930 H HN 0.259 nan 8.280 nan 0.000 0.522 931 T N -1.572 113.081 114.554 0.164 0.000 2.863 931 T HA 0.235 4.585 4.350 -0.000 0.000 0.285 931 T C 1.107 175.904 174.700 0.162 0.000 1.009 931 T CA -0.764 61.444 62.100 0.179 0.000 0.989 931 T CB 2.356 71.394 68.868 0.283 0.000 1.004 931 T HN -0.052 nan 8.240 nan 0.000 0.455 932 L N 2.263 123.559 121.223 0.122 0.000 2.043 932 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 932 L C 2.576 179.532 176.870 0.143 0.000 1.075 932 L CA 2.170 57.072 54.840 0.104 0.000 0.752 932 L CB -0.777 41.316 42.059 0.055 0.000 0.891 932 L HN 0.947 nan 8.230 nan 0.000 0.432 933 K N -1.057 119.423 120.400 0.132 0.000 2.032 933 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 933 K C 2.007 178.693 176.600 0.142 0.000 1.048 933 K CA 1.585 57.918 56.287 0.077 0.000 0.927 933 K CB -0.726 31.727 32.500 -0.078 0.000 0.712 933 K HN 0.448 nan 8.250 nan 0.000 0.441 934 G N -0.200 108.746 108.800 0.245 0.000 2.421 934 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 934 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 934 G C 1.381 176.361 174.900 0.133 0.000 1.171 934 G CA 1.421 46.642 45.100 0.202 0.000 0.775 934 G HN 0.611 nan 8.290 nan 0.000 0.543 935 H N -0.023 119.084 119.070 0.062 0.000 2.321 935 H HA -0.042 4.514 4.556 0.000 0.000 0.300 935 H C 2.544 177.887 175.328 0.025 0.000 1.087 935 H CA 1.871 57.938 56.048 0.032 0.000 1.319 935 H CB -0.163 29.612 29.762 0.022 0.000 1.379 935 H HN 0.107 nan 8.280 nan 0.000 0.501 936 V N 0.986 120.971 119.914 0.117 0.000 2.295 936 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 936 V C 2.240 178.312 176.094 -0.036 0.000 1.049 936 V CA 2.296 64.621 62.300 0.041 0.000 1.024 936 V CB -0.505 31.364 31.823 0.077 0.000 0.648 936 V HN 0.538 nan 8.190 nan 0.000 0.447 937 E N 0.028 120.224 120.200 -0.007 0.000 2.085 937 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 937 E C 2.423 178.999 176.600 -0.040 0.000 0.994 937 E CA 1.607 58.000 56.400 -0.012 0.000 0.801 937 E CB -0.220 29.491 29.700 0.019 0.000 0.743 937 E HN 0.540 nan 8.360 nan 0.000 0.453 938 S N 0.418 116.078 115.700 -0.066 0.000 2.359 938 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 938 S C 2.215 176.748 174.600 -0.113 0.000 1.035 938 S CA 1.120 59.268 58.200 -0.086 0.000 1.018 938 S CB -0.253 62.876 63.200 -0.118 0.000 0.876 938 S HN 0.071 nan 8.310 nan 0.000 0.448 939 V N 1.531 121.333 119.914 -0.186 0.000 2.295 939 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 939 V C 2.320 178.365 176.094 -0.082 0.000 1.049 939 V CA 1.530 63.732 62.300 -0.164 0.000 1.024 939 V CB -0.789 30.901 31.823 -0.221 0.000 0.648 939 V HN 0.343 nan 8.190 nan 0.000 0.447 940 V N -0.044 119.833 119.914 -0.063 0.000 2.343 940 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 940 V C 2.396 178.472 176.094 -0.029 0.000 1.051 940 V CA 2.417 64.696 62.300 -0.035 0.000 1.036 940 V CB -0.686 31.123 31.823 -0.023 0.000 0.654 940 V HN 0.562 nan 8.190 nan 0.000 0.451 941 K N 0.053 120.435 120.400 -0.031 0.000 2.026 941 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 941 K C 2.205 178.790 176.600 -0.024 0.000 1.048 941 K CA 1.528 57.801 56.287 -0.023 0.000 0.929 941 K CB -0.349 32.140 32.500 -0.019 0.000 0.713 941 K HN 0.332 nan 8.250 nan 0.000 0.439 942 L N 1.002 122.205 121.223 -0.034 0.000 1.989 942 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 942 L C 2.001 178.856 176.870 -0.025 0.000 1.071 942 L CA 1.925 56.747 54.840 -0.031 0.000 0.749 942 L CB -0.301 41.732 42.059 -0.043 0.000 0.890 942 L HN 0.284 nan 8.230 nan 0.000 0.431 943 K N -0.489 119.895 120.400 -0.028 0.000 2.283 943 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 943 K C 0.966 177.558 176.600 -0.014 0.000 1.048 943 K CA 0.641 56.916 56.287 -0.020 0.000 0.948 943 K CB -0.186 32.302 32.500 -0.019 0.000 0.742 943 K HN 0.597 nan 8.250 nan 0.000 0.458 944 G N 1.976 110.767 108.800 -0.015 0.000 2.246 944 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 944 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 944 G C -0.141 174.753 174.900 -0.009 0.000 1.055 944 G CA -0.230 44.863 45.100 -0.011 0.000 0.851 944 G HN 0.159 nan 8.290 nan 0.000 0.500 945 L N 0.520 121.737 121.223 -0.011 0.000 2.462 945 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 945 L C -0.121 176.745 176.870 -0.007 0.000 1.166 945 L CA -0.278 54.557 54.840 -0.008 0.000 0.880 945 L CB 0.457 42.511 42.059 -0.009 0.000 1.142 945 L HN 0.078 nan 8.230 nan 0.000 0.473 946 D N 5.366 125.763 120.400 -0.005 0.000 2.453 946 D HA 0.415 5.055 4.640 -0.000 0.000 0.223 946 D C -0.142 176.155 176.300 -0.004 0.000 1.183 946 D CA 0.164 54.161 54.000 -0.005 0.000 0.933 946 D CB 1.032 41.830 40.800 -0.004 0.000 1.038 946 D HN 0.119 nan 8.370 nan 0.000 0.513 947 I N 1.245 121.812 120.570 -0.005 0.000 2.827 947 I HA 0.073 4.243 4.170 -0.000 0.000 0.298 947 I C 0.093 176.207 176.117 -0.005 0.000 1.235 947 I CA -0.827 60.470 61.300 -0.005 0.000 1.021 947 I CB 2.242 40.239 38.000 -0.005 0.000 1.259 947 I HN 0.092 nan 8.210 nan 0.000 0.427 948 E N 3.041 123.238 120.200 -0.005 0.000 2.384 948 E HA 0.124 4.474 4.350 -0.000 0.000 0.266 948 E C -0.261 176.334 176.600 -0.008 0.000 1.012 948 E CA -0.108 56.289 56.400 -0.006 0.000 0.901 948 E CB 0.472 30.169 29.700 -0.006 0.000 0.967 948 E HN 0.417 nan 8.360 nan 0.000 0.435 949 T N 3.189 117.738 114.554 -0.009 0.000 2.905 949 T HA 0.035 4.385 4.350 -0.000 0.000 0.299 949 T C 0.667 175.359 174.700 -0.014 0.000 1.024 949 T CA 0.225 62.318 62.100 -0.012 0.000 1.151 949 T CB -0.083 68.777 68.868 -0.012 0.000 0.987 949 T HN 0.234 nan 8.240 nan 0.000 0.535 950 I N 3.535 124.095 120.570 -0.017 0.000 2.428 950 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 950 I C 0.694 176.793 176.117 -0.029 0.000 1.019 950 I CA -0.729 60.560 61.300 -0.019 0.000 1.351 950 I CB 0.804 38.796 38.000 -0.014 0.000 1.412 950 I HN 0.327 nan 8.210 nan 0.000 0.513 951 Q N 6.473 126.255 119.800 -0.029 0.000 2.286 951 Q HA 0.255 4.595 4.340 -0.000 0.000 0.265 951 Q C -0.853 175.114 176.000 -0.055 0.000 1.080 951 Q CA 0.283 56.062 55.803 -0.040 0.000 0.906 951 Q CB 0.770 29.489 28.738 -0.032 0.000 1.227 951 Q HN 0.535 nan 8.270 nan 0.000 0.409 952 Q N 0.792 120.539 119.800 -0.087 0.000 2.394 952 Q HA 0.644 4.984 4.340 -0.000 0.000 0.273 952 Q C -0.762 175.117 176.000 -0.201 0.000 1.089 952 Q CA -0.615 55.114 55.803 -0.124 0.000 0.812 952 Q CB 2.263 30.925 28.738 -0.126 0.000 1.353 952 Q HN 0.468 nan 8.270 nan 0.000 0.438 953 S N 0.197 115.780 115.700 -0.195 0.000 2.677 953 S HA 0.563 5.033 4.470 -0.000 0.000 0.304 953 S C -1.386 173.058 174.600 -0.259 0.000 1.108 953 S CA -0.680 57.370 58.200 -0.249 0.000 0.944 953 S CB 0.643 63.783 63.200 -0.099 0.000 1.127 953 S HN 0.364 nan 8.310 nan 0.000 0.511 954 Y N 2.333 122.643 120.300 0.018 0.000 2.327 954 Y HA 0.419 4.969 4.550 -0.000 0.000 0.336 954 Y C 0.272 176.183 175.900 0.019 0.000 1.035 954 Y CA -0.925 57.188 58.100 0.023 0.000 1.165 954 Y CB 0.431 38.904 38.460 0.023 0.000 1.181 954 Y HN 0.618 nan 8.280 nan 0.000 0.494 955 D N 2.004 122.512 120.400 0.181 0.000 2.477 955 D HA 0.686 5.326 4.640 -0.000 0.000 0.234 955 D C -0.870 175.491 176.300 0.102 0.000 1.048 955 D CA -0.639 53.427 54.000 0.110 0.000 0.959 955 D CB 1.719 42.557 40.800 0.064 0.000 1.408 955 D HN 0.202 nan 8.370 nan 0.000 0.496 956 I N 0.000 120.610 120.570 0.066 0.000 0.000 956 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 956 I CA 0.000 61.333 61.300 0.056 0.000 0.000 956 I CB 0.000 38.017 38.000 0.028 0.000 0.000 956 I HN 0.000 nan 8.210 nan 0.000 0.000