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 1i98_1_A DATA FIRST_RESID 2 DATA SEQUENCE cRWLRGDWRQ c 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 2 c HA 0.000 4.622 4.570 0.087 0.000 0.325 2 c C 0.000 174.169 174.090 0.132 0.000 1.270 2 c CA 0.000 56.409 56.329 0.133 0.000 1.963 2 c CB 0.000 42.619 42.510 0.182 0.000 2.134 3 R N 1.440 121.982 120.500 0.071 0.000 3.266 3 R HA 0.286 4.663 4.340 0.062 0.000 0.224 3 R C -1.296 175.046 176.300 0.069 0.000 1.525 3 R CA 0.157 56.279 56.100 0.037 0.000 1.364 3 R CB -1.173 29.096 30.300 -0.053 0.000 1.276 3 R HN 0.463 8.749 8.270 0.026 0.000 0.660 4 W N 0.845 122.164 121.300 0.032 0.000 3.019 4 W HA 0.176 4.854 4.660 0.031 0.000 0.412 4 W C -1.748 174.791 176.519 0.033 0.000 1.087 4 W CA -1.052 56.315 57.345 0.036 0.000 1.170 4 W CB 1.400 30.892 29.460 0.054 0.000 1.483 4 W HN -0.267 8.046 8.180 0.274 0.032 0.606 5 L N 0.823 122.266 121.223 0.366 0.000 2.456 5 L HA 0.237 4.661 4.340 0.140 0.000 0.257 5 L C 1.660 178.566 176.870 0.060 0.000 1.162 5 L CA -0.497 54.427 54.840 0.139 0.000 0.808 5 L CB 0.876 42.975 42.059 0.067 0.000 1.136 5 L HN -0.138 8.353 8.230 0.434 0.000 0.466 6 R N 0.614 121.134 120.500 0.033 0.000 2.293 6 R HA -0.200 4.155 4.340 0.024 0.000 0.219 6 R C 0.541 176.817 176.300 -0.040 0.000 1.091 6 R CA 2.027 58.131 56.100 0.007 0.000 1.004 6 R CB -0.029 30.273 30.300 0.003 0.000 0.865 6 R HN 0.413 8.705 8.270 0.037 0.000 0.469 7 G N -1.308 107.451 108.800 -0.068 0.000 3.383 7 G HA2 -0.005 3.886 3.960 -0.115 0.000 0.251 7 G HA3 -0.005 3.889 3.960 -0.110 0.000 0.251 7 G C -0.801 173.990 174.900 -0.181 0.000 1.203 7 G CA -0.808 44.222 45.100 -0.117 0.000 0.852 7 G HN -0.151 8.047 8.290 -0.053 0.060 0.531 8 D N -0.515 119.783 120.400 -0.170 0.000 2.511 8 D HA 0.013 4.465 4.640 -0.313 0.000 0.283 8 D C -0.222 176.036 176.300 -0.070 0.000 1.198 8 D CA -1.450 52.422 54.000 -0.215 0.000 1.097 8 D CB 0.573 41.221 40.800 -0.253 0.000 1.160 8 D HN -0.701 7.511 8.370 -0.101 0.098 0.589 9 W N -0.861 120.353 121.300 -0.144 0.000 1.870 9 W HA -0.011 4.609 4.660 -0.065 0.000 0.428 9 W C -0.255 176.261 176.519 -0.005 0.000 1.853 9 W CA -0.275 57.037 57.345 -0.055 0.000 2.054 9 W CB 1.253 30.699 29.460 -0.024 0.000 1.431 9 W HN 0.003 8.339 8.180 0.261 0.000 0.739 10 R N 0.134 120.779 120.500 0.242 0.000 2.896 10 R HA -0.121 4.262 4.340 0.072 0.000 0.258 10 R C -0.260 176.145 176.300 0.176 0.000 1.240 10 R CA -0.140 56.047 56.100 0.146 0.000 1.109 10 R CB 0.241 30.621 30.300 0.134 0.000 1.081 10 R HN -0.094 8.391 8.270 0.359 0.000 0.562 11 Q N -1.394 118.480 119.800 0.123 0.000 2.967 11 Q HA -0.200 4.207 4.340 0.112 0.000 0.201 11 Q C -0.031 176.042 176.000 0.122 0.000 1.148 11 Q CA 0.726 56.595 55.803 0.110 0.000 1.177 11 Q CB 0.440 29.223 28.738 0.076 0.000 1.323 11 Q HN 0.064 8.392 8.270 0.096 0.000 0.676 12 c N 0.000 118.656 118.600 0.094 0.000 0.000 12 c HA 0.000 4.626 4.570 0.094 0.000 0.000 12 c CA 0.000 56.376 56.329 0.078 0.000 0.000 12 c CB 0.000 42.544 42.510 0.057 0.000 0.000 12 c HN 0.000 8.278 8.230 0.080 0.000 0.000