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 2ifj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDKRcAW Rc 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.935 174.900 0.058 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 c N 6.354 125.002 118.600 0.080 0.000 2.183 2 c HA 0.340 5.141 4.570 0.223 -0.097 0.409 2 c C 0.153 174.304 174.090 0.102 0.000 1.022 2 c CA -1.559 54.857 56.329 0.146 0.000 1.367 2 c CB -3.002 39.608 42.510 0.167 0.000 1.650 2 c HN 0.026 8.290 8.230 0.056 0.000 0.499 3 c N 6.466 125.123 118.600 0.094 0.000 2.466 3 c HA 0.250 4.848 4.570 0.048 0.000 0.379 3 c C 0.912 175.029 174.090 0.045 0.000 1.251 3 c CA -0.557 55.807 56.329 0.059 0.000 2.263 3 c CB 1.495 44.036 42.510 0.053 0.000 2.511 3 c HN -0.180 8.120 8.230 0.115 0.000 0.573 4 S N 2.313 118.031 115.700 0.031 0.000 2.383 4 S HA -0.263 4.216 4.470 0.015 0.000 0.227 4 S C 0.134 174.745 174.600 0.018 0.000 1.026 4 S CA 2.767 60.978 58.200 0.019 0.000 0.981 4 S CB 0.287 63.495 63.200 0.014 0.000 0.818 4 S HN 0.439 8.767 8.310 0.030 0.000 0.472 5 D N 0.643 121.055 120.400 0.021 0.000 2.412 5 D HA -0.058 4.590 4.640 0.015 0.000 0.257 5 D C 0.488 176.802 176.300 0.023 0.000 1.217 5 D CA 0.699 54.711 54.000 0.019 0.000 0.897 5 D CB 0.977 41.788 40.800 0.019 0.000 1.132 5 D HN 0.031 8.415 8.370 0.023 0.000 0.493 6 K N 3.982 124.393 120.400 0.018 0.000 2.515 6 K HA -0.192 4.139 4.320 0.017 0.000 0.196 6 K C 0.721 177.335 176.600 0.025 0.000 1.038 6 K CA 1.062 57.359 56.287 0.017 0.000 0.967 6 K CB -0.502 32.004 32.500 0.010 0.000 0.780 6 K HN 0.451 8.709 8.250 0.014 0.000 0.483 7 R N -2.839 117.678 120.500 0.029 0.000 2.642 7 R HA 0.137 4.503 4.340 0.044 0.000 0.435 7 R C 0.027 176.352 176.300 0.041 0.000 1.046 7 R CA -0.345 55.776 56.100 0.035 0.000 1.103 7 R CB -0.415 29.901 30.300 0.027 0.000 1.425 7 R HN -0.255 7.950 8.270 0.026 0.081 0.586 8 c N -2.709 115.918 118.600 0.045 0.000 2.492 8 c HA 0.438 5.046 4.570 0.063 0.000 0.317 8 c C -0.470 173.676 174.090 0.094 0.000 1.347 8 c CA -2.848 53.517 56.329 0.060 0.000 1.759 8 c CB -0.261 42.275 42.510 0.043 0.000 2.127 8 c HN -0.267 7.987 8.230 0.041 0.000 0.579 9 A N 1.382 124.258 122.820 0.093 0.000 2.923 9 A HA 0.044 4.533 4.320 0.110 -0.103 0.306 9 A C -0.755 176.924 177.584 0.159 0.000 1.542 9 A CA -1.966 50.132 52.037 0.102 0.000 1.225 9 A CB -0.940 18.089 19.000 0.048 0.000 1.147 9 A HN 0.085 8.195 8.150 0.069 0.081 0.542 10 W N 4.341 125.641 121.300 -0.000 0.000 2.565 10 W HA -0.154 4.506 4.660 -0.000 0.000 0.325 10 W C -1.503 175.016 176.519 -0.000 0.000 1.408 10 W CA 0.107 57.452 57.345 -0.000 0.000 1.350 10 W CB 0.750 30.210 29.460 -0.000 0.000 1.426 10 W HN -0.397 7.909 8.180 0.306 0.057 0.538 11 R N 7.793 128.188 120.500 -0.174 0.000 2.408 11 R HA 0.152 4.484 4.340 -0.013 0.000 0.308 11 R C -0.350 175.898 176.300 -0.086 0.000 1.210 11 R CA -0.563 55.479 56.100 -0.097 0.000 1.115 11 R CB -0.890 29.338 30.300 -0.120 0.000 1.127 11 R HN 0.161 8.220 8.270 -0.353 0.000 0.523 12 c N 0.000 118.606 118.600 0.010 0.000 2.653 12 c HA 0.000 4.577 4.570 0.011 0.000 0.325 12 c CA 0.000 56.343 56.329 0.024 0.000 1.963 12 c CB 0.000 42.553 42.510 0.073 0.000 2.134 12 c HN 0.000 8.264 8.230 0.056 0.000 0.568