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_P DATA FIRST_RESID 905 DATA SEQUENCE TNFNELNQLA EEAKRRAEIA RQRELHTLKG HVESVVKLKG LDIETIQQSY DATA SEQUENCE DI 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 905 T HA 0.000 nan 4.350 nan 0.000 0.228 905 T C 0.000 174.734 174.700 0.057 0.000 1.109 905 T CA 0.000 62.121 62.100 0.036 0.000 1.349 905 T CB 0.000 68.886 68.868 0.031 0.000 0.612 906 N N 3.503 122.236 118.700 0.056 0.000 2.458 906 N HA 0.212 4.952 4.740 -0.000 0.000 0.258 906 N C 1.045 176.630 175.510 0.124 0.000 1.219 906 N CA -0.221 52.878 53.050 0.082 0.000 0.902 906 N CB 0.308 38.823 38.487 0.047 0.000 1.076 906 N HN 0.530 nan 8.380 nan 0.000 0.455 907 F N 4.125 124.075 119.950 0.001 0.000 2.075 907 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 907 F C 1.984 177.784 175.800 0.001 0.000 1.113 907 F CA 1.853 59.853 58.000 0.001 0.000 1.218 907 F CB -0.958 38.043 39.000 0.000 0.000 0.984 907 F HN 0.757 nan 8.300 nan 0.000 0.472 908 N N 0.382 118.904 118.700 -0.297 0.000 2.084 908 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 908 N C 1.748 177.105 175.510 -0.254 0.000 1.030 908 N CA 2.142 54.946 53.050 -0.411 0.000 0.849 908 N CB -0.457 37.914 38.487 -0.194 0.000 1.012 908 N HN 0.534 nan 8.380 nan 0.000 0.423 909 E N -0.773 119.353 120.200 -0.123 0.000 2.058 909 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 909 E C 1.709 178.267 176.600 -0.071 0.000 0.997 909 E CA 0.938 57.293 56.400 -0.075 0.000 0.801 909 E CB -0.104 29.578 29.700 -0.031 0.000 0.746 909 E HN 0.246 nan 8.360 nan 0.000 0.450 910 L N 1.565 122.759 121.223 -0.048 0.000 2.046 910 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 910 L C 2.095 178.930 176.870 -0.060 0.000 1.077 910 L CA 1.542 56.373 54.840 -0.016 0.000 0.747 910 L CB -1.398 40.698 42.059 0.062 0.000 0.896 910 L HN 0.263 nan 8.230 nan 0.000 0.432 911 N N -0.690 117.901 118.700 -0.182 0.000 2.069 911 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 911 N C 1.646 177.072 175.510 -0.141 0.000 1.031 911 N CA 1.093 54.013 53.050 -0.217 0.000 0.852 911 N CB 0.222 38.373 38.487 -0.560 0.000 1.018 911 N HN 0.377 nan 8.380 nan 0.000 0.423 912 Q N 0.839 120.552 119.800 -0.145 0.000 2.084 912 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 912 Q C 2.207 178.173 176.000 -0.057 0.000 0.978 912 Q CA 0.678 56.426 55.803 -0.092 0.000 0.844 912 Q CB -0.625 28.062 28.738 -0.085 0.000 0.898 912 Q HN 0.405 nan 8.270 nan 0.000 0.426 913 L N 0.802 121.997 121.223 -0.047 0.000 2.042 913 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 913 L C 2.168 179.026 176.870 -0.019 0.000 1.076 913 L CA 2.115 56.940 54.840 -0.026 0.000 0.749 913 L CB -0.861 41.188 42.059 -0.017 0.000 0.893 913 L HN 0.146 nan 8.230 nan 0.000 0.432 914 A N -0.734 122.074 122.820 -0.019 0.000 1.883 914 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 914 A C 2.116 179.692 177.584 -0.012 0.000 1.186 914 A CA 1.820 53.852 52.037 -0.008 0.000 0.624 914 A CB -0.634 18.367 19.000 0.001 0.000 0.822 914 A HN 0.556 nan 8.150 nan 0.000 0.444 915 E N -0.397 119.788 120.200 -0.025 0.000 2.110 915 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 915 E C 1.916 178.506 176.600 -0.018 0.000 0.988 915 E CA 1.541 57.928 56.400 -0.022 0.000 0.804 915 E CB -0.333 29.347 29.700 -0.033 0.000 0.745 915 E HN 0.769 nan 8.360 nan 0.000 0.458 916 E N 1.119 121.307 120.200 -0.020 0.000 2.046 916 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 916 E C 1.935 178.529 176.600 -0.010 0.000 0.982 916 E CA 1.363 57.754 56.400 -0.016 0.000 0.800 916 E CB -0.303 29.387 29.700 -0.017 0.000 0.756 916 E HN 0.156 nan 8.360 nan 0.000 0.449 917 A N 0.962 123.778 122.820 -0.008 0.000 1.940 917 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 917 A C 2.184 179.767 177.584 -0.001 0.000 1.176 917 A CA 2.026 54.061 52.037 -0.003 0.000 0.631 917 A CB -0.634 18.366 19.000 -0.000 0.000 0.814 917 A HN 0.282 nan 8.150 nan 0.000 0.446 918 K N -0.520 119.879 120.400 -0.002 0.000 2.057 918 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 918 K C 2.296 178.895 176.600 -0.002 0.000 1.049 918 K CA 1.356 57.643 56.287 -0.001 0.000 0.931 918 K CB -0.204 32.296 32.500 -0.000 0.000 0.714 918 K HN 0.413 nan 8.250 nan 0.000 0.440 919 R N 0.207 120.704 120.500 -0.006 0.000 2.096 919 R HA -0.113 4.227 4.340 -0.000 0.000 0.240 919 R C 2.474 178.769 176.300 -0.008 0.000 1.139 919 R CA 2.020 58.115 56.100 -0.008 0.000 0.952 919 R CB -0.165 30.128 30.300 -0.011 0.000 0.854 919 R HN 0.245 nan 8.270 nan 0.000 0.436 920 R N -0.159 120.337 120.500 -0.006 0.000 2.092 920 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 920 R C 2.327 178.626 176.300 -0.002 0.000 1.119 920 R CA 1.104 57.201 56.100 -0.005 0.000 0.970 920 R CB -0.364 29.934 30.300 -0.003 0.000 0.864 920 R HN 0.206 nan 8.270 nan 0.000 0.440 921 A N 1.691 124.511 122.820 0.001 0.000 1.883 921 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 921 A C 2.103 179.691 177.584 0.005 0.000 1.186 921 A CA 1.857 53.897 52.037 0.005 0.000 0.624 921 A CB -0.421 18.583 19.000 0.006 0.000 0.822 921 A HN 0.268 nan 8.150 nan 0.000 0.444 922 E N 0.037 120.239 120.200 0.003 0.000 2.110 922 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 922 E C 1.651 178.253 176.600 0.002 0.000 0.988 922 E CA 1.324 57.727 56.400 0.005 0.000 0.804 922 E CB -0.246 29.455 29.700 0.002 0.000 0.745 922 E HN 0.498 nan 8.360 nan 0.000 0.458 923 I N 0.702 121.268 120.570 -0.007 0.000 2.353 923 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 923 I C 2.315 178.422 176.117 -0.016 0.000 1.119 923 I CA 1.213 62.501 61.300 -0.020 0.000 1.417 923 I CB -1.787 36.192 38.000 -0.036 0.000 1.078 923 I HN 0.172 nan 8.210 nan 0.000 0.421 924 A N 0.892 123.709 122.820 -0.004 0.000 1.933 924 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 924 A C 2.567 180.164 177.584 0.021 0.000 1.175 924 A CA 1.613 53.656 52.037 0.009 0.000 0.628 924 A CB -0.654 18.355 19.000 0.016 0.000 0.814 924 A HN 0.361 nan 8.150 nan 0.000 0.444 925 R N -0.474 120.039 120.500 0.021 0.000 2.073 925 R HA -0.187 4.154 4.340 -0.000 0.000 0.234 925 R C 2.312 178.638 176.300 0.044 0.000 1.134 925 R CA 1.918 58.035 56.100 0.027 0.000 0.952 925 R CB -0.314 30.000 30.300 0.022 0.000 0.850 925 R HN 0.673 nan 8.270 nan 0.000 0.433 926 Q N -0.305 119.529 119.800 0.057 0.000 2.084 926 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 926 Q C 2.260 178.335 176.000 0.125 0.000 0.978 926 Q CA 1.630 57.508 55.803 0.126 0.000 0.844 926 Q CB -0.014 28.774 28.738 0.083 0.000 0.898 926 Q HN 0.323 nan 8.270 nan 0.000 0.426 927 R N 0.439 120.963 120.500 0.040 0.000 2.091 927 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 927 R C 2.210 178.575 176.300 0.109 0.000 1.136 927 R CA 1.558 57.679 56.100 0.036 0.000 0.959 927 R CB -0.184 30.099 30.300 -0.029 0.000 0.856 927 R HN 0.357 nan 8.270 nan 0.000 0.437 928 E N 0.623 120.875 120.200 0.086 0.000 2.152 928 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 928 E C 1.883 178.523 176.600 0.066 0.000 0.983 928 E CA 0.620 57.077 56.400 0.095 0.000 0.818 928 E CB 0.090 29.833 29.700 0.072 0.000 0.758 928 E HN 0.109 nan 8.360 nan 0.000 0.467 929 L N 0.460 121.679 121.223 -0.005 0.000 2.109 929 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 929 L C 1.653 178.357 176.870 -0.276 0.000 1.086 929 L CA 1.799 56.538 54.840 -0.169 0.000 0.760 929 L CB -0.181 41.720 42.059 -0.263 0.000 0.910 929 L HN 0.237 nan 8.230 nan 0.000 0.437 930 H N -1.848 117.241 119.070 0.031 0.000 2.827 930 H HA 0.309 4.865 4.556 -0.000 0.000 0.269 930 H C 0.044 175.402 175.328 0.050 0.000 1.031 930 H CA 0.707 56.769 56.048 0.024 0.000 1.202 930 H CB 0.211 29.978 29.762 0.008 0.000 1.511 930 H HN 0.355 nan 8.280 nan 0.000 0.517 931 T N -1.852 112.811 114.554 0.182 0.000 2.861 931 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 931 T C 1.238 176.047 174.700 0.182 0.000 1.003 931 T CA -0.708 61.513 62.100 0.202 0.000 0.977 931 T CB 2.072 71.135 68.868 0.326 0.000 0.996 931 T HN -0.014 nan 8.240 nan 0.000 0.448 932 L N 1.816 123.124 121.223 0.142 0.000 1.997 932 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 932 L C 2.752 179.696 176.870 0.124 0.000 1.074 932 L CA 2.360 57.277 54.840 0.129 0.000 0.763 932 L CB -0.422 41.684 42.059 0.079 0.000 0.890 932 L HN 0.968 nan 8.230 nan 0.000 0.434 933 K N -0.603 119.842 120.400 0.074 0.000 2.032 933 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 933 K C 1.910 178.557 176.600 0.079 0.000 1.048 933 K CA 1.675 57.952 56.287 -0.017 0.000 0.927 933 K CB -0.480 31.848 32.500 -0.287 0.000 0.712 933 K HN 0.414 nan 8.250 nan 0.000 0.441 934 G N 0.013 108.950 108.800 0.228 0.000 2.440 934 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 934 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 934 G C 1.407 176.386 174.900 0.132 0.000 1.154 934 G CA 1.533 46.759 45.100 0.210 0.000 0.767 934 G HN 0.603 nan 8.290 nan 0.000 0.552 935 H N -0.062 119.044 119.070 0.059 0.000 2.363 935 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 935 H C 2.499 177.839 175.328 0.019 0.000 1.074 935 H CA 1.489 57.555 56.048 0.029 0.000 1.354 935 H CB -0.215 29.558 29.762 0.019 0.000 1.397 935 H HN 0.100 nan 8.280 nan 0.000 0.516 936 V N 0.885 120.739 119.914 -0.099 0.000 2.358 936 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 936 V C 2.223 178.234 176.094 -0.138 0.000 1.047 936 V CA 2.198 64.402 62.300 -0.160 0.000 1.035 936 V CB -0.476 31.322 31.823 -0.041 0.000 0.658 936 V HN 0.497 nan 8.190 nan 0.000 0.452 937 E N 0.617 120.773 120.200 -0.073 0.000 2.118 937 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 937 E C 2.342 178.907 176.600 -0.059 0.000 0.992 937 E CA 1.635 58.005 56.400 -0.050 0.000 0.804 937 E CB -0.170 29.522 29.700 -0.014 0.000 0.741 937 E HN 0.778 nan 8.360 nan 0.000 0.458 938 S N -0.060 115.595 115.700 -0.075 0.000 2.406 938 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 938 S C 2.157 176.695 174.600 -0.104 0.000 1.020 938 S CA 0.685 58.845 58.200 -0.067 0.000 0.965 938 S CB -0.274 62.904 63.200 -0.036 0.000 0.798 938 S HN 0.038 nan 8.310 nan 0.000 0.488 939 V N 2.629 122.427 119.914 -0.193 0.000 2.343 939 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 939 V C 2.805 178.840 176.094 -0.099 0.000 1.051 939 V CA 1.561 63.757 62.300 -0.175 0.000 1.036 939 V CB -0.984 30.679 31.823 -0.265 0.000 0.654 939 V HN 0.615 nan 8.190 nan 0.000 0.451 940 V N -1.042 118.818 119.914 -0.090 0.000 2.626 940 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 940 V C 2.284 178.354 176.094 -0.040 0.000 1.067 940 V CA 2.174 64.441 62.300 -0.055 0.000 1.081 940 V CB -0.593 31.203 31.823 -0.046 0.000 0.686 940 V HN 0.495 nan 8.190 nan 0.000 0.468 941 K N -0.425 119.951 120.400 -0.040 0.000 2.031 941 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 941 K C 2.259 178.845 176.600 -0.023 0.000 1.049 941 K CA 1.674 57.946 56.287 -0.026 0.000 0.939 941 K CB -0.261 32.227 32.500 -0.019 0.000 0.717 941 K HN 0.567 nan 8.250 nan 0.000 0.438 942 L N 1.306 122.512 121.223 -0.028 0.000 2.012 942 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 942 L C 2.011 178.870 176.870 -0.018 0.000 1.073 942 L CA 1.746 56.573 54.840 -0.021 0.000 0.748 942 L CB -0.177 41.866 42.059 -0.026 0.000 0.891 942 L HN 0.199 nan 8.230 nan 0.000 0.431 943 K N -0.521 119.865 120.400 -0.024 0.000 2.228 943 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 943 K C 0.920 177.511 176.600 -0.015 0.000 1.051 943 K CA 0.649 56.925 56.287 -0.018 0.000 0.960 943 K CB -0.073 32.414 32.500 -0.022 0.000 0.743 943 K HN 0.534 nan 8.250 nan 0.000 0.458 944 G N 2.383 111.173 108.800 -0.017 0.000 2.298 944 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.287 944 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.287 944 G C -0.210 174.681 174.900 -0.014 0.000 1.075 944 G CA -0.226 44.866 45.100 -0.014 0.000 0.960 944 G HN 0.148 nan 8.290 nan 0.000 0.502 945 L N 0.330 121.543 121.223 -0.017 0.000 2.418 945 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 945 L C 0.803 177.665 176.870 -0.014 0.000 1.135 945 L CA -0.461 54.369 54.840 -0.016 0.000 0.870 945 L CB 0.719 42.766 42.059 -0.020 0.000 1.154 945 L HN 0.194 nan 8.230 nan 0.000 0.462 946 D N 5.206 125.599 120.400 -0.011 0.000 2.541 946 D HA 0.294 4.934 4.640 -0.000 0.000 0.231 946 D C -0.533 175.761 176.300 -0.010 0.000 1.163 946 D CA -0.080 53.914 54.000 -0.010 0.000 1.077 946 D CB -0.256 40.540 40.800 -0.008 0.000 1.110 946 D HN 0.314 nan 8.370 nan 0.000 0.499 947 I N -1.872 118.691 120.570 -0.012 0.000 2.969 947 I HA 0.571 4.741 4.170 -0.000 0.000 0.307 947 I C -0.334 175.775 176.117 -0.013 0.000 1.149 947 I CA -1.098 60.195 61.300 -0.012 0.000 1.008 947 I CB 1.833 39.824 38.000 -0.015 0.000 1.232 947 I HN -0.178 nan 8.210 nan 0.000 0.435 948 E N 1.559 121.751 120.200 -0.013 0.000 2.277 948 E HA 0.385 4.735 4.350 -0.000 0.000 0.274 948 E C -0.490 176.100 176.600 -0.016 0.000 1.022 948 E CA -0.749 55.644 56.400 -0.013 0.000 0.853 948 E CB 1.156 30.850 29.700 -0.011 0.000 1.086 948 E HN 0.813 nan 8.360 nan 0.000 0.397 949 T N 0.526 115.070 114.554 -0.017 0.000 2.891 949 T HA 0.014 4.364 4.350 -0.000 0.000 0.296 949 T C 0.487 175.172 174.700 -0.025 0.000 1.025 949 T CA -0.119 61.968 62.100 -0.022 0.000 1.149 949 T CB -0.186 68.669 68.868 -0.021 0.000 1.007 949 T HN 0.263 nan 8.240 nan 0.000 0.528 950 I N 2.936 123.487 120.570 -0.030 0.000 2.441 950 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 950 I C 1.050 177.142 176.117 -0.043 0.000 1.049 950 I CA -0.601 60.679 61.300 -0.033 0.000 1.381 950 I CB 0.799 38.779 38.000 -0.034 0.000 1.409 950 I HN 0.702 nan 8.210 nan 0.000 0.523 951 Q N 7.277 127.053 119.800 -0.039 0.000 2.293 951 Q HA 0.222 4.562 4.340 -0.000 0.000 0.263 951 Q C -1.187 174.776 176.000 -0.062 0.000 1.002 951 Q CA 0.077 55.852 55.803 -0.047 0.000 0.910 951 Q CB 0.788 29.505 28.738 -0.034 0.000 1.185 951 Q HN 0.635 nan 8.270 nan 0.000 0.401 952 Q N 1.976 121.720 119.800 -0.094 0.000 2.377 952 Q HA 0.444 4.784 4.340 -0.000 0.000 0.279 952 Q C -1.380 174.507 176.000 -0.188 0.000 1.049 952 Q CA -0.733 54.994 55.803 -0.127 0.000 0.825 952 Q CB 2.507 31.157 28.738 -0.147 0.000 1.401 952 Q HN 0.618 nan 8.270 nan 0.000 0.404 953 S N 0.185 115.782 115.700 -0.171 0.000 2.704 953 S HA 0.569 5.039 4.470 -0.000 0.000 0.305 953 S C -1.143 173.312 174.600 -0.242 0.000 1.107 953 S CA -0.702 57.381 58.200 -0.195 0.000 0.993 953 S CB 0.548 63.712 63.200 -0.061 0.000 1.110 953 S HN 0.365 nan 8.310 nan 0.000 0.534 954 Y N 2.306 122.616 120.300 0.017 0.000 2.359 954 Y HA 0.358 4.908 4.550 0.000 0.000 0.334 954 Y C 0.455 176.366 175.900 0.020 0.000 1.058 954 Y CA -0.594 57.520 58.100 0.022 0.000 1.244 954 Y CB 0.311 38.784 38.460 0.022 0.000 1.187 954 Y HN 0.624 nan 8.280 nan 0.000 0.510 955 D N 1.741 122.244 120.400 0.172 0.000 2.477 955 D HA 0.640 5.280 4.640 -0.000 0.000 0.234 955 D C -1.151 175.215 176.300 0.110 0.000 1.048 955 D CA -0.624 53.443 54.000 0.111 0.000 0.959 955 D CB 2.154 42.994 40.800 0.065 0.000 1.408 955 D HN 0.375 nan 8.370 nan 0.000 0.496 956 I N 0.000 120.614 120.570 0.074 0.000 2.984 956 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 956 I CA 0.000 61.337 61.300 0.062 0.000 1.566 956 I CB 0.000 38.018 38.000 0.030 0.000 1.214 956 I HN 0.000 nan 8.210 nan 0.000 0.494