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 2epw_1_A DATA FIRST_RESID 908 DATA SEQUENCE GSSGSSGTGE KPCKCTECGK AFCWKSQLIM HQRTHVDDKH SGPSSG 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 908 G HA2 0.000 nan 3.960 nan 0.000 0.244 908 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 908 G C 0.000 174.897 174.900 -0.004 0.000 0.946 908 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 909 S N 0.709 116.407 115.700 -0.004 0.000 2.633 909 S HA 0.114 4.582 4.470 -0.004 0.000 0.257 909 S C 0.472 175.069 174.600 -0.005 0.000 1.265 909 S CA -0.327 57.871 58.200 -0.004 0.000 0.980 909 S CB 1.342 64.540 63.200 -0.003 0.000 1.017 909 S HN -0.355 7.953 8.310 -0.004 0.000 0.577 910 S N 0.606 116.303 115.700 -0.004 0.000 2.256 910 S HA 0.111 4.578 4.470 -0.006 0.000 0.210 910 S C 0.390 174.988 174.600 -0.004 0.000 1.329 910 S CA -0.013 58.184 58.200 -0.005 0.000 1.267 910 S CB 0.232 63.429 63.200 -0.005 0.000 1.086 910 S HN 0.183 8.491 8.310 -0.004 0.000 0.468 911 G N 2.473 111.270 108.800 -0.004 0.000 3.574 911 G HA2 0.080 4.039 3.960 -0.002 0.000 0.262 911 G HA3 0.080 4.039 3.960 -0.003 0.000 0.262 911 G C -1.395 173.503 174.900 -0.003 0.000 1.231 911 G CA -0.080 45.018 45.100 -0.003 0.000 1.608 911 G HN 0.484 8.771 8.290 -0.005 0.000 0.628 912 S N -0.550 115.148 115.700 -0.003 0.000 2.556 912 S HA 0.326 4.795 4.470 -0.001 0.000 0.271 912 S C -1.476 173.123 174.600 -0.002 0.000 1.135 912 S CA -0.554 57.644 58.200 -0.003 0.000 0.858 912 S CB 2.000 65.196 63.200 -0.006 0.000 1.114 912 S HN -0.379 7.832 8.310 -0.004 0.097 0.468 913 S N 3.117 118.818 115.700 0.001 0.000 2.626 913 S HA 0.220 4.690 4.470 0.000 0.000 0.275 913 S C -1.601 173.002 174.600 0.005 0.000 1.175 913 S CA 1.282 59.483 58.200 0.002 0.000 0.982 913 S CB 0.847 64.049 63.200 0.002 0.000 1.093 913 S HN 0.434 8.745 8.310 0.002 0.000 0.472 914 G N 4.247 113.050 108.800 0.005 0.000 1.787 914 G HA2 -0.033 3.933 3.960 0.010 0.000 0.235 914 G HA3 -0.033 3.936 3.960 0.015 0.000 0.235 914 G C -1.119 173.786 174.900 0.008 0.000 1.736 914 G CA 0.061 45.167 45.100 0.010 0.000 0.927 914 G HN -0.024 8.267 8.290 0.002 0.000 0.646 915 T N 1.369 115.926 114.554 0.005 0.000 2.788 915 T HA 0.500 4.849 4.350 -0.001 0.000 0.280 915 T C -0.146 174.555 174.700 0.001 0.000 0.984 915 T CA -0.591 61.510 62.100 0.000 0.000 0.972 915 T CB 1.203 70.070 68.868 -0.003 0.000 1.039 915 T HN -0.243 8.000 8.240 0.005 0.000 0.530 916 G N 0.340 109.135 108.800 -0.008 0.000 2.593 916 G HA2 -0.073 3.874 3.960 -0.022 0.000 0.103 916 G HA3 -0.073 3.881 3.960 -0.010 0.000 0.103 916 G C -2.103 172.780 174.900 -0.028 0.000 1.103 916 G CA -0.124 44.965 45.100 -0.017 0.000 1.109 916 G HN 0.034 8.319 8.290 -0.009 0.000 0.516 917 E N 1.445 121.623 120.200 -0.036 0.000 2.321 917 E HA 0.218 4.551 4.350 -0.028 0.000 0.281 917 E C -1.656 174.929 176.600 -0.026 0.000 0.910 917 E CA -0.221 56.156 56.400 -0.038 0.000 0.770 917 E CB 3.010 32.673 29.700 -0.061 0.000 1.225 917 E HN 0.123 8.461 8.360 -0.037 0.000 0.417 918 K N 3.077 123.470 120.400 -0.011 0.000 2.602 918 K HA 0.565 5.028 4.320 0.023 -0.130 0.201 918 K C -1.518 175.089 176.600 0.011 0.000 1.070 918 K CA -1.742 54.551 56.287 0.009 0.000 1.026 918 K CB -0.250 32.254 32.500 0.007 0.000 1.534 918 K HN 0.365 8.607 8.250 -0.013 0.000 0.560 919 P HA -0.045 4.375 4.420 -0.000 0.000 0.223 919 P C -0.868 176.446 177.300 0.024 0.000 1.151 919 P CA 0.981 64.083 63.100 0.004 0.000 0.787 919 P CB 0.709 32.401 31.700 -0.012 0.000 0.788 920 C N 0.253 119.583 119.300 0.049 0.000 2.498 920 C HA 0.201 4.692 4.460 0.052 0.000 0.316 920 C C -1.877 173.177 174.990 0.107 0.000 1.209 920 C CA -0.387 58.673 59.018 0.071 0.000 1.518 920 C CB 2.857 30.642 27.740 0.074 0.000 2.147 920 C HN -0.209 8.018 8.230 0.057 0.037 0.483 921 K N 4.362 124.819 120.400 0.095 0.000 2.553 921 K HA 0.124 4.535 4.320 0.151 0.000 0.250 921 K C -1.690 174.973 176.600 0.105 0.000 0.953 921 K CA -0.744 55.605 56.287 0.104 0.000 0.800 921 K CB 2.387 34.918 32.500 0.051 0.000 1.243 921 K HN 0.007 8.302 8.250 0.074 0.000 0.435 922 C N 7.102 126.490 119.300 0.146 0.000 2.585 922 C HA 0.220 4.761 4.460 0.135 0.000 0.406 922 C C 0.728 175.781 174.990 0.105 0.000 1.312 922 C CA -0.198 58.911 59.018 0.153 0.000 1.924 922 C CB 1.464 29.355 27.740 0.251 0.000 2.578 922 C HN 0.620 8.965 8.230 0.192 0.000 0.580 923 T N 3.561 118.155 114.554 0.068 0.000 3.023 923 T HA -0.096 4.277 4.350 0.038 0.000 0.249 923 T C 0.730 175.439 174.700 0.014 0.000 1.050 923 T CA 1.796 63.917 62.100 0.034 0.000 1.088 923 T CB 0.449 69.326 68.868 0.015 0.000 0.946 923 T HN 0.142 8.419 8.240 0.061 0.000 0.480 924 E N 0.834 121.019 120.200 -0.026 0.000 2.070 924 E HA -0.206 4.087 4.350 -0.096 0.000 0.197 924 E C 0.857 177.451 176.600 -0.010 0.000 1.004 924 E CA 2.289 58.620 56.400 -0.115 0.000 0.805 924 E CB 0.143 29.567 29.700 -0.459 0.000 0.744 924 E HN 0.178 8.527 8.360 -0.018 0.000 0.451 925 C N -5.404 113.965 119.300 0.114 0.000 2.964 925 C HA 0.269 4.804 4.460 0.125 0.000 0.358 925 C C 0.307 175.371 174.990 0.123 0.000 1.289 925 C CA -1.013 58.109 59.018 0.175 0.000 1.856 925 C CB 1.085 29.025 27.740 0.334 0.000 2.488 925 C HN -0.524 7.807 8.230 0.168 0.000 0.604 926 G N 0.674 109.543 108.800 0.115 0.000 2.131 926 G HA2 -0.326 3.774 3.960 0.049 0.000 0.201 926 G HA3 -0.326 3.660 3.960 0.043 0.000 0.201 926 G C -1.105 173.815 174.900 0.034 0.000 1.000 926 G CA -0.232 44.904 45.100 0.060 0.000 0.680 926 G HN -0.017 8.360 8.290 0.145 0.000 0.514 927 K N 0.869 121.305 120.400 0.059 0.000 2.205 927 K HA 0.105 4.350 4.320 -0.125 0.000 0.279 927 K C -1.699 174.788 176.600 -0.189 0.000 1.027 927 K CA -1.206 55.026 56.287 -0.092 0.000 0.932 927 K CB 1.334 33.799 32.500 -0.058 0.000 1.032 927 K HN -0.693 7.650 8.250 0.154 0.000 0.466 928 A N 4.077 126.688 122.820 -0.348 0.000 2.306 928 A HA 0.056 4.324 4.320 -0.087 0.000 0.314 928 A C -1.155 176.100 177.584 -0.549 0.000 1.164 928 A CA -0.323 51.554 52.037 -0.267 0.000 0.822 928 A CB 1.225 20.132 19.000 -0.155 0.000 1.130 928 A HN 0.204 8.138 8.150 -0.360 0.000 0.496 929 F N -0.337 119.599 119.950 -0.023 0.000 2.599 929 F HA 0.318 4.867 4.527 0.036 0.000 0.311 929 F C -0.864 174.964 175.800 0.046 0.000 1.076 929 F CA -0.130 57.880 58.000 0.017 0.000 0.937 929 F CB 4.249 43.248 39.000 -0.003 0.000 1.282 929 F HN -0.508 7.863 8.300 0.117 0.000 0.460 930 C N -0.983 118.502 119.300 0.308 0.000 2.964 930 C HA 0.253 4.866 4.460 0.081 -0.105 0.358 930 C C -0.454 174.588 174.990 0.087 0.000 1.289 930 C CA 0.240 59.347 59.018 0.149 0.000 1.856 930 C CB 1.862 29.665 27.740 0.104 0.000 2.488 930 C HN 0.844 9.331 8.230 0.428 0.000 0.604 931 W N 0.044 121.408 121.300 0.107 0.000 2.298 931 W HA 0.160 4.846 4.660 0.042 0.000 0.358 931 W C -0.171 176.362 176.519 0.024 0.000 1.241 931 W CA -0.358 57.021 57.345 0.057 0.000 1.385 931 W CB 0.601 30.093 29.460 0.054 0.000 1.225 931 W HN -0.593 7.953 8.180 0.610 0.000 0.654 932 K N -0.232 120.324 120.400 0.260 0.000 2.108 932 K HA -0.017 4.351 4.320 0.080 0.000 0.204 932 K C 1.695 178.349 176.600 0.090 0.000 1.036 932 K CA 2.536 58.897 56.287 0.124 0.000 0.965 932 K CB 0.427 32.979 32.500 0.087 0.000 0.804 932 K HN 0.223 8.679 8.250 0.345 0.000 0.454 933 S N 0.472 116.250 115.700 0.130 0.000 2.402 933 S HA -0.338 4.150 4.470 0.030 0.000 0.233 933 S C 2.059 176.648 174.600 -0.017 0.000 1.030 933 S CA 2.788 61.019 58.200 0.053 0.000 1.003 933 S CB -0.640 62.595 63.200 0.058 0.000 0.813 933 S HN 0.078 8.517 8.310 0.214 0.000 0.477 934 Q N 0.161 119.955 119.800 -0.010 0.000 2.124 934 Q HA -0.202 4.065 4.340 -0.122 0.000 0.202 934 Q C 2.467 178.214 176.000 -0.423 0.000 0.977 934 Q CA 2.880 58.591 55.803 -0.153 0.000 0.850 934 Q CB -0.343 28.387 28.738 -0.013 0.000 0.901 934 Q HN 0.291 8.603 8.270 0.115 0.027 0.429 935 L N -0.188 120.822 121.223 -0.355 0.000 2.162 935 L HA -0.108 3.845 4.340 -0.646 0.000 0.205 935 L C 1.364 178.163 176.870 -0.118 0.000 1.086 935 L CA 2.060 56.686 54.840 -0.357 0.000 0.778 935 L CB 0.190 42.129 42.059 -0.199 0.000 0.928 935 L HN -0.186 7.809 8.230 -0.174 0.131 0.446 936 I N -0.829 119.700 120.570 -0.068 0.000 2.248 936 I HA -0.618 3.547 4.170 -0.008 0.000 0.248 936 I C 1.987 178.088 176.117 -0.026 0.000 1.107 936 I CA 4.086 65.372 61.300 -0.025 0.000 1.373 936 I CB -0.166 37.828 38.000 -0.011 0.000 1.055 936 I HN -0.280 7.819 8.210 -0.066 0.072 0.418 937 M N -4.295 115.275 119.600 -0.049 0.000 2.435 937 M HA -0.171 4.286 4.480 -0.038 0.000 0.265 937 M C 1.510 177.776 176.300 -0.056 0.000 1.104 937 M CA 2.613 57.884 55.300 -0.048 0.000 1.140 937 M CB 0.263 32.832 32.600 -0.052 0.000 1.372 937 M HN -0.678 7.556 8.290 -0.072 0.013 0.456 938 H N 1.177 120.139 119.070 -0.181 0.000 2.421 938 H HA -0.330 4.128 4.556 -0.164 0.000 0.298 938 H C 2.488 177.770 175.328 -0.078 0.000 1.087 938 H CA 4.224 60.164 56.048 -0.181 0.000 1.330 938 H CB 0.215 29.772 29.762 -0.342 0.000 1.388 938 H HN -0.645 7.495 8.280 -0.058 0.105 0.526 939 Q N -3.418 116.407 119.800 0.041 0.000 2.230 939 Q HA -0.208 4.273 4.340 0.235 0.000 0.202 939 Q C 0.900 176.909 176.000 0.016 0.000 0.963 939 Q CA 1.750 57.610 55.803 0.095 0.000 0.866 939 Q CB -0.234 28.561 28.738 0.095 0.000 0.931 939 Q HN -0.416 7.863 8.270 0.053 0.022 0.452 940 R N -2.332 118.144 120.500 -0.039 0.000 2.082 940 R HA -0.239 4.091 4.340 -0.017 0.000 0.234 940 R C 2.193 178.451 176.300 -0.071 0.000 1.136 940 R CA 2.582 58.656 56.100 -0.044 0.000 0.935 940 R CB -0.292 29.978 30.300 -0.050 0.000 0.842 940 R HN -0.762 7.337 8.270 -0.044 0.145 0.430 941 T N -2.281 112.178 114.554 -0.158 0.000 2.849 941 T HA -0.226 4.052 4.350 -0.120 0.000 0.270 941 T C 0.492 175.091 174.700 -0.169 0.000 1.066 941 T CA 2.639 64.623 62.100 -0.193 0.000 1.130 941 T CB 0.102 68.794 68.868 -0.294 0.000 0.864 941 T HN -0.450 7.673 8.240 -0.194 0.000 0.481 942 H N 3.151 122.152 119.070 -0.116 0.000 3.216 942 H HA -0.031 4.485 4.556 -0.066 0.000 0.263 942 H C -0.131 175.176 175.328 -0.034 0.000 1.601 942 H CA 0.296 56.300 56.048 -0.073 0.000 1.509 942 H CB -2.035 27.687 29.762 -0.066 0.000 1.759 942 H HN -0.426 7.606 8.280 -0.162 0.151 0.533 943 V N 1.845 121.812 119.914 0.088 0.000 2.949 943 V HA -0.063 4.084 4.120 0.045 0.000 0.245 943 V C 0.874 176.996 176.094 0.047 0.000 1.086 943 V CA 0.587 62.916 62.300 0.048 0.000 1.097 943 V CB 0.596 32.429 31.823 0.017 0.000 0.762 943 V HN -0.282 7.922 8.190 0.070 0.028 0.470 944 D N 1.201 121.638 120.400 0.062 0.000 2.362 944 D HA -0.024 4.628 4.640 0.021 0.000 0.238 944 D C -0.700 175.633 176.300 0.055 0.000 1.212 944 D CA 1.122 55.152 54.000 0.049 0.000 0.902 944 D CB 0.591 41.429 40.800 0.064 0.000 1.180 944 D HN -0.107 8.312 8.370 0.082 0.000 0.445 945 D N -2.666 117.767 120.400 0.056 0.000 2.374 945 D HA -0.020 4.644 4.640 0.039 0.000 0.239 945 D C -0.655 175.712 176.300 0.112 0.000 0.991 945 D CA -1.239 52.796 54.000 0.059 0.000 0.960 945 D CB 1.551 42.375 40.800 0.041 0.000 1.284 945 D HN -0.300 8.095 8.370 0.042 0.000 0.512 946 K N -0.436 120.006 120.400 0.070 0.000 2.395 946 K HA -0.038 4.311 4.320 0.049 0.000 0.283 946 K C -0.307 176.355 176.600 0.103 0.000 1.068 946 K CA 0.643 56.964 56.287 0.057 0.000 1.039 946 K CB -0.399 32.106 32.500 0.009 0.000 0.924 946 K HN 0.247 8.520 8.250 0.039 0.000 0.468 947 H N 2.237 121.307 119.070 -0.000 0.000 2.834 947 H HA 0.184 4.740 4.556 0.002 0.000 0.369 947 H C -0.874 174.456 175.328 0.003 0.000 1.174 947 H CA -1.917 54.133 56.048 0.003 0.000 1.165 947 H CB 2.324 32.089 29.762 0.005 0.000 1.820 947 H HN -0.018 8.274 8.280 0.020 0.000 0.558 948 S N 0.992 116.672 115.700 -0.033 0.000 2.516 948 S HA 0.002 4.402 4.470 -0.117 0.000 0.282 948 S C -0.319 174.193 174.600 -0.148 0.000 1.286 948 S CA 0.950 59.099 58.200 -0.084 0.000 1.066 948 S CB 0.522 63.727 63.200 0.007 0.000 0.884 948 S HN 0.440 8.817 8.310 0.112 0.000 0.491 949 G N 4.107 112.793 108.800 -0.189 0.000 4.302 949 G HA2 -0.025 3.911 3.960 -0.039 0.000 0.137 949 G HA3 -0.025 3.811 3.960 -0.207 0.000 0.137 949 G C -2.729 172.116 174.900 -0.091 0.000 1.147 949 G CA 0.786 45.806 45.100 -0.133 0.000 1.041 949 G HN 0.277 8.467 8.290 -0.167 0.000 0.344 950 P HA 0.154 4.549 4.420 -0.041 0.000 0.259 950 P C -1.219 176.050 177.300 -0.051 0.000 1.635 950 P CA -0.262 62.799 63.100 -0.066 0.000 1.199 950 P CB -1.205 30.454 31.700 -0.068 0.000 1.850 951 S N 4.396 120.075 115.700 -0.035 0.000 2.509 951 S HA -0.041 4.411 4.470 -0.030 0.000 0.287 951 S C -0.451 174.137 174.600 -0.020 0.000 1.248 951 S CA 1.325 59.509 58.200 -0.026 0.000 1.089 951 S CB 0.408 63.598 63.200 -0.017 0.000 0.900 951 S HN -0.079 8.191 8.310 -0.030 0.022 0.496 952 S N 4.027 119.715 115.700 -0.020 0.000 2.685 952 S HA 0.345 4.808 4.470 -0.012 0.000 0.282 952 S C 0.107 174.700 174.600 -0.012 0.000 1.159 952 S CA -0.436 57.755 58.200 -0.015 0.000 0.833 952 S CB 1.653 64.843 63.200 -0.015 0.000 1.151 952 S HN 0.120 8.416 8.310 -0.023 0.000 0.485 953 G N 0.000 108.794 108.800 -0.009 0.000 5.446 953 G HA2 0.000 nan 3.960 nan 0.000 0.244 953 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 953 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 953 G HN 0.000 8.285 8.290 -0.008 0.000 0.925