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 2iij_1_B DATA FIRST_RESID 118 DATA SEQUENCE GAMGKDIQLA RRIRGERA 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 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G C 0.000 174.900 174.900 -0.000 0.000 0.946 118 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 119 A N 1.190 124.010 122.820 -0.000 0.000 2.915 119 A HA 0.156 4.476 4.320 -0.000 0.000 0.292 119 A C -0.991 176.593 177.584 -0.000 0.000 1.632 119 A CA 0.078 52.115 52.037 -0.000 0.000 1.337 119 A CB -0.711 18.289 19.000 -0.000 0.000 1.111 119 A HN 0.164 8.314 8.150 -0.000 0.000 0.569 120 M N 1.337 120.937 119.600 -0.000 0.000 2.394 120 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 120 M C 0.576 176.876 176.300 -0.000 0.000 1.098 120 M CA 0.811 56.111 55.300 -0.000 0.000 1.149 120 M CB 0.975 33.575 32.600 -0.000 0.000 1.369 120 M HN -0.394 7.862 8.290 -0.000 0.034 0.450 121 G N -0.268 108.532 108.800 -0.000 0.000 2.716 121 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.296 121 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.296 121 G C -0.471 174.429 174.900 -0.000 0.000 0.811 121 G CA -0.526 44.574 45.100 -0.000 0.000 1.758 121 G HN 0.204 8.494 8.290 -0.000 0.000 0.512 122 K N 4.953 125.353 120.400 -0.000 0.000 2.001 122 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 122 K C 1.622 178.222 176.600 -0.000 0.000 1.048 122 K CA 2.390 58.677 56.287 -0.000 0.000 0.932 122 K CB -0.240 32.260 32.500 -0.000 0.000 0.715 122 K HN -0.493 7.741 8.250 -0.000 0.016 0.437 123 D N 0.101 120.501 120.400 -0.000 0.000 2.154 123 D HA -0.323 4.317 4.640 -0.000 0.000 0.190 123 D C 2.381 178.681 176.300 -0.000 0.000 1.003 123 D CA 3.796 57.795 54.000 -0.000 0.000 0.849 123 D CB -0.557 40.243 40.800 -0.000 0.000 0.942 123 D HN 0.265 8.635 8.370 -0.000 0.000 0.446 124 I N -1.645 118.925 120.570 -0.000 0.000 2.394 124 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 124 I C 0.971 177.088 176.117 -0.000 0.000 1.136 124 I CA 2.204 63.504 61.300 -0.000 0.000 1.425 124 I CB -0.350 37.650 38.000 -0.000 0.000 1.079 124 I HN -0.338 7.872 8.210 -0.000 0.000 0.425 125 Q N -0.591 119.209 119.800 -0.000 0.000 2.061 125 Q HA -0.355 3.985 4.340 -0.000 0.000 0.204 125 Q C 2.947 178.947 176.000 -0.000 0.000 0.984 125 Q CA 3.393 59.196 55.803 -0.000 0.000 0.846 125 Q CB -0.360 28.378 28.738 -0.000 0.000 0.902 125 Q HN -0.647 7.536 8.270 -0.000 0.087 0.421 126 L N -1.413 119.810 121.223 -0.000 0.000 2.056 126 L HA -0.347 3.993 4.340 -0.000 0.000 0.207 126 L C 1.901 178.771 176.870 -0.000 0.000 1.078 126 L CA 2.655 57.495 54.840 -0.000 0.000 0.749 126 L CB -0.649 41.410 42.059 -0.000 0.000 0.901 126 L HN -0.040 8.191 8.230 -0.000 0.000 0.433 127 A N -1.073 121.747 122.820 -0.000 0.000 1.917 127 A HA -0.415 3.905 4.320 -0.000 0.000 0.219 127 A C 1.982 179.566 177.584 -0.000 0.000 1.182 127 A CA 3.207 55.244 52.037 -0.000 0.000 0.633 127 A CB -1.033 17.967 19.000 -0.000 0.000 0.819 127 A HN 0.588 8.628 8.150 -0.000 0.109 0.448 128 R N -2.062 118.438 120.500 -0.000 0.000 2.097 128 R HA -0.420 3.920 4.340 -0.000 0.000 0.236 128 R C 2.428 178.728 176.300 -0.000 0.000 1.135 128 R CA 3.850 59.950 56.100 -0.000 0.000 0.934 128 R CB -0.275 30.025 30.300 -0.000 0.000 0.846 128 R HN 0.029 8.297 8.270 -0.000 0.002 0.431 129 R N -1.375 119.125 120.500 -0.000 0.000 2.096 129 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 129 R C 2.845 179.145 176.300 -0.000 0.000 1.127 129 R CA 2.555 58.656 56.100 -0.000 0.000 0.968 129 R CB -0.646 29.654 30.300 -0.000 0.000 0.861 129 R HN -0.657 7.541 8.270 -0.000 0.072 0.440 130 I N 0.297 120.867 120.570 -0.000 0.000 2.277 130 I HA -0.396 3.774 4.170 -0.000 0.000 0.243 130 I C 2.392 178.509 176.117 -0.000 0.000 1.094 130 I CA 3.123 64.423 61.300 -0.000 0.000 1.393 130 I CB -0.207 37.793 38.000 -0.000 0.000 1.078 130 I HN -0.040 8.153 8.210 -0.000 0.017 0.417 131 R N -1.019 119.481 120.500 -0.000 0.000 2.103 131 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 131 R C 1.069 177.369 176.300 -0.000 0.000 1.142 131 R CA 1.600 57.700 56.100 -0.000 0.000 0.960 131 R CB 0.387 30.687 30.300 -0.000 0.000 0.858 131 R HN 0.140 8.410 8.270 -0.000 0.000 0.439 132 G N -4.272 104.528 108.800 -0.000 0.000 4.180 132 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.234 132 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.234 132 G C -1.424 173.476 174.900 -0.000 0.000 3.778 132 G CA 0.342 45.442 45.100 -0.000 0.000 0.598 132 G HN -0.524 7.766 8.290 -0.000 0.000 0.220 133 E N 1.735 121.935 120.200 -0.000 0.000 2.444 133 E HA 0.156 4.506 4.350 -0.000 0.000 0.209 133 E C 0.739 177.339 176.600 -0.000 0.000 0.806 133 E CA 0.182 56.582 56.400 -0.000 0.000 1.240 133 E CB 1.429 31.129 29.700 -0.000 0.000 1.238 133 E HN -0.365 7.995 8.360 -0.000 0.000 0.591 134 R N 0.562 121.062 120.500 -0.000 0.000 2.083 134 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 134 R C -0.560 175.740 176.300 -0.000 0.000 1.137 134 R CA 1.629 57.729 56.100 -0.000 0.000 0.951 134 R CB 0.520 30.820 30.300 -0.000 0.000 0.851 134 R HN -0.145 8.125 8.270 -0.000 0.000 0.434 135 A N 0.000 122.820 122.820 -0.000 0.000 0.000 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 135 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 135 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 135 A HN 0.000 8.150 8.150 -0.000 0.000 0.000