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 1g70_1_B DATA FIRST_RESID 7 DATA SEQUENCE SRPSGAERRR RRAAAA 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 7 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 7 S C 0.000 174.600 174.600 -0.000 0.000 1.055 7 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 7 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 8 R N 4.615 125.115 120.500 -0.000 0.000 2.827 8 R HA 0.221 4.561 4.340 -0.000 0.000 0.269 8 R C -1.720 174.580 176.300 -0.000 0.000 1.048 8 R CA -1.135 54.965 56.100 -0.000 0.000 1.173 8 R CB -1.132 29.168 30.300 -0.000 0.000 1.070 8 R HN -0.142 8.128 8.270 -0.000 0.000 0.498 9 P HA -0.047 4.373 4.420 -0.000 0.000 0.262 9 P C 0.552 177.852 177.300 -0.000 0.000 1.182 9 P CA -0.015 63.085 63.100 -0.000 0.000 0.761 9 P CB 0.157 31.857 31.700 -0.000 0.000 0.795 10 S N 5.252 120.952 115.700 -0.000 0.000 2.894 10 S HA -0.229 4.241 4.470 -0.000 0.000 0.231 10 S C 1.078 175.678 174.600 -0.000 0.000 0.971 10 S CA 0.708 58.908 58.200 -0.000 0.000 1.005 10 S CB -1.276 61.924 63.200 -0.000 0.000 0.799 10 S HN 0.400 8.872 8.310 -0.000 -0.162 0.527 11 G N 1.259 110.059 108.800 -0.000 0.000 3.246 11 G HA2 -0.545 3.415 3.960 -0.000 0.000 0.227 11 G HA3 -0.545 3.415 3.960 -0.000 0.000 0.227 11 G C 0.496 175.396 174.900 -0.000 0.000 1.291 11 G CA 1.707 46.807 45.100 -0.000 0.000 0.900 11 G HN 0.151 8.314 8.290 -0.000 0.126 0.538 12 A N 0.689 123.509 122.820 -0.000 0.000 1.948 12 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 12 A C 1.388 178.972 177.584 -0.000 0.000 1.177 12 A CA 2.772 54.809 52.037 -0.000 0.000 0.636 12 A CB -0.329 18.671 19.000 -0.000 0.000 0.815 12 A HN -0.082 8.024 8.150 -0.000 0.044 0.449 13 E N -2.983 117.217 120.200 -0.000 0.000 2.150 13 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 13 E C 2.212 178.812 176.600 -0.000 0.000 0.985 13 E CA 3.276 59.676 56.400 -0.000 0.000 0.814 13 E CB -0.497 29.203 29.700 -0.000 0.000 0.752 13 E HN 0.496 8.797 8.360 -0.000 0.058 0.466 14 R N -1.629 118.871 120.500 -0.000 0.000 2.073 14 R HA -0.343 3.997 4.340 -0.000 0.000 0.234 14 R C 2.544 178.844 176.300 -0.000 0.000 1.134 14 R CA 2.947 59.047 56.100 -0.000 0.000 0.952 14 R CB -0.423 29.877 30.300 -0.000 0.000 0.850 14 R HN -0.028 8.154 8.270 -0.000 0.088 0.433 15 R N -1.800 118.700 120.500 -0.000 0.000 2.127 15 R HA -0.261 4.079 4.340 -0.000 0.000 0.238 15 R C 2.822 179.122 176.300 -0.000 0.000 1.134 15 R CA 2.237 58.337 56.100 -0.000 0.000 0.975 15 R CB -0.742 29.558 30.300 -0.000 0.000 0.865 15 R HN -0.440 7.830 8.270 -0.000 0.000 0.447 16 R N -1.838 118.662 120.500 -0.000 0.000 2.189 16 R HA -0.223 4.117 4.340 -0.000 0.000 0.218 16 R C 2.046 178.346 176.300 -0.000 0.000 1.074 16 R CA 2.465 58.565 56.100 -0.000 0.000 0.991 16 R CB -0.344 29.956 30.300 -0.000 0.000 0.883 16 R HN -0.141 8.026 8.270 -0.000 0.103 0.457 17 R N -0.968 119.532 120.500 -0.000 0.000 2.070 17 R HA -0.267 4.073 4.340 -0.000 0.000 0.232 17 R C 2.404 178.704 176.300 -0.000 0.000 1.138 17 R CA 2.172 58.272 56.100 -0.000 0.000 0.936 17 R CB -0.795 29.505 30.300 -0.000 0.000 0.839 17 R HN -0.262 7.842 8.270 -0.000 0.167 0.429 18 R N -2.355 118.145 120.500 -0.000 0.000 2.148 18 R HA -0.141 4.199 4.340 -0.000 0.000 0.227 18 R C 1.776 178.076 176.300 -0.000 0.000 1.103 18 R CA 2.536 58.636 56.100 -0.000 0.000 0.983 18 R CB -1.028 29.272 30.300 -0.000 0.000 0.874 18 R HN -0.591 7.679 8.270 -0.000 0.000 0.451 19 A N -1.329 121.491 122.820 -0.000 0.000 2.218 19 A HA 0.095 4.415 4.320 -0.000 0.000 0.209 19 A C 1.074 178.658 177.584 -0.000 0.000 1.168 19 A CA 1.189 53.226 52.037 -0.000 0.000 0.804 19 A CB -1.002 17.998 19.000 -0.000 0.000 0.834 19 A HN -0.370 7.663 8.150 -0.000 0.117 0.482 20 A N -1.000 121.820 122.820 -0.000 0.000 1.970 20 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 20 A C 0.792 178.376 177.584 -0.000 0.000 1.170 20 A CA 1.986 54.023 52.037 -0.000 0.000 0.645 20 A CB 0.221 19.221 19.000 -0.000 0.000 0.816 20 A HN -0.091 7.901 8.150 -0.000 0.158 0.447 21 A N -2.240 120.580 122.820 -0.000 0.000 1.993 21 A HA 0.115 4.435 4.320 -0.000 0.000 0.207 21 A C 0.016 177.600 177.584 -0.000 0.000 1.224 21 A CA 0.292 52.329 52.037 -0.000 0.000 0.749 21 A CB 0.625 19.625 19.000 -0.000 0.000 0.884 21 A HN -0.335 7.663 8.150 -0.000 0.151 0.467 22 A N 0.000 122.820 122.820 -0.000 0.000 2.254 22 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 22 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 22 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 22 A HN 0.000 8.150 8.150 -0.000 0.000 0.486