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 1ejy_1_N DATA FIRST_RESID 155 DATA SEQUENCE KRPAATKKAG QAKKKK 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 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K C 0.000 176.600 176.600 -0.000 0.000 0.988 155 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 155 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 156 R N 1.407 121.907 120.500 -0.000 0.000 2.522 156 R HA 0.525 4.865 4.340 -0.000 0.000 0.283 156 R C -3.049 173.251 176.300 -0.000 0.000 1.074 156 R CA -1.261 54.839 56.100 -0.000 0.000 0.925 156 R CB 0.021 30.321 30.300 -0.000 0.000 1.205 156 R HN -0.156 8.114 8.270 -0.000 0.000 0.436 157 P HA 0.834 5.254 4.420 -0.000 0.000 0.295 157 P C -1.232 176.068 177.300 -0.000 0.000 1.319 157 P CA -0.966 62.134 63.100 -0.000 0.000 0.940 157 P CB 2.139 33.839 31.700 -0.000 0.000 1.192 158 A N 0.435 123.255 122.820 -0.000 0.000 2.578 158 A HA 0.861 5.181 4.320 -0.000 0.000 0.255 158 A C 0.206 177.790 177.584 -0.000 0.000 1.251 158 A CA -0.126 51.911 52.037 -0.000 0.000 0.882 158 A CB 0.358 19.358 19.000 -0.000 0.000 1.416 158 A HN 0.614 8.764 8.150 -0.000 0.000 0.462 159 A N -0.752 122.068 122.820 -0.000 0.000 2.662 159 A HA 0.616 4.936 4.320 -0.000 0.000 0.234 159 A C 0.601 178.186 177.584 -0.000 0.000 1.851 159 A CA 1.019 53.056 52.037 -0.000 0.000 0.877 159 A CB -0.726 18.274 19.000 -0.000 0.000 1.697 159 A HN 1.388 9.538 8.150 -0.000 0.000 0.700 160 T N -0.556 113.998 114.554 -0.000 0.000 2.883 160 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 160 T C -0.792 173.908 174.700 -0.000 0.000 1.117 160 T CA -0.898 61.202 62.100 -0.000 0.000 1.006 160 T CB 1.416 70.284 68.868 -0.000 0.000 1.191 160 T HN 0.729 8.969 8.240 -0.000 0.000 0.508 161 K N 1.569 121.969 120.400 -0.000 0.000 2.248 161 K HA 0.271 4.591 4.320 -0.000 0.000 0.281 161 K C -0.076 176.524 176.600 -0.000 0.000 1.054 161 K CA -0.748 55.539 56.287 -0.000 0.000 0.903 161 K CB 0.811 33.311 32.500 -0.000 0.000 1.077 161 K HN 0.727 8.977 8.250 -0.000 0.000 0.474 162 K N 2.222 122.622 120.400 -0.000 0.000 2.510 162 K HA -0.083 4.237 4.320 -0.000 0.000 0.272 162 K C -0.626 175.974 176.600 -0.000 0.000 1.025 162 K CA 0.693 56.980 56.287 -0.000 0.000 1.134 162 K CB 0.188 32.688 32.500 -0.000 0.000 0.827 162 K HN 0.674 8.924 8.250 -0.000 0.000 0.485 163 A N 3.387 126.207 122.820 -0.000 0.000 2.452 163 A HA 0.830 5.150 4.320 -0.000 0.000 0.285 163 A C 0.499 178.083 177.584 -0.000 0.000 1.209 163 A CA -0.614 51.423 52.037 -0.000 0.000 0.940 163 A CB 0.345 19.345 19.000 -0.000 0.000 1.440 163 A HN 1.732 9.882 8.150 -0.000 0.000 0.480 164 G N -0.170 108.630 108.800 -0.000 0.000 3.429 164 G HA2 0.066 4.026 3.960 -0.000 0.000 0.605 164 G HA3 0.066 4.026 3.960 -0.000 0.000 0.605 164 G C -0.353 174.547 174.900 -0.000 0.000 0.973 164 G CA 0.212 45.312 45.100 -0.000 0.000 0.774 164 G HN 1.506 9.796 8.290 -0.000 0.000 0.422 165 Q N 1.782 121.582 119.800 -0.000 0.000 2.318 165 Q HA 0.674 5.014 4.340 -0.000 0.000 0.371 165 Q C 1.535 177.535 176.000 -0.000 0.000 0.896 165 Q CA 0.386 56.189 55.803 -0.000 0.000 1.134 165 Q CB 0.727 29.465 28.738 -0.000 0.000 1.329 165 Q HN 1.541 9.811 8.270 -0.000 0.000 0.413 166 A N 2.104 124.924 122.820 -0.000 0.000 1.923 166 A HA -0.257 4.063 4.320 -0.000 0.000 0.222 166 A C 0.699 178.283 177.584 -0.000 0.000 1.258 166 A CA 1.689 53.725 52.037 -0.000 0.000 0.670 166 A CB -0.197 18.803 19.000 -0.000 0.000 0.834 166 A HN 0.504 8.654 8.150 -0.000 0.000 0.470 167 K N -0.975 119.425 120.400 -0.000 0.000 2.208 167 K HA 0.605 4.925 4.320 -0.000 0.000 0.247 167 K C -0.981 175.619 176.600 -0.000 0.000 0.953 167 K CA -0.499 55.788 56.287 -0.000 0.000 0.837 167 K CB 1.804 34.304 32.500 -0.000 0.000 1.131 167 K HN 0.208 8.458 8.250 -0.000 0.000 0.431 168 K N 1.420 121.820 120.400 -0.000 0.000 2.378 168 K HA 0.281 4.601 4.320 -0.000 0.000 0.252 168 K C -0.921 175.679 176.600 -0.000 0.000 0.931 168 K CA -0.904 55.383 56.287 -0.000 0.000 0.794 168 K CB 2.205 34.705 32.500 -0.000 0.000 1.181 168 K HN 0.258 8.508 8.250 -0.000 0.000 0.425 169 K N 3.027 123.427 120.400 -0.000 0.000 2.087 169 K HA 0.169 4.489 4.320 -0.000 0.000 0.255 169 K C -0.495 176.105 176.600 -0.000 0.000 0.988 169 K CA -0.121 56.166 56.287 -0.000 0.000 0.915 169 K CB 0.868 33.368 32.500 -0.000 0.000 1.043 169 K HN 0.745 8.995 8.250 -0.000 0.000 0.457 170 K N 0.000 120.400 120.400 -0.000 0.000 2.780 170 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 170 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 170 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 170 K HN 0.000 8.250 8.250 -0.000 0.000 0.543