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 1fuv_8_A DATA FIRST_RESID 1 DATA SEQUENCE AcDcRGDcFc G 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 A HA 0.000 4.291 4.320 -0.049 0.000 0.244 1 A C 0.000 177.537 177.584 -0.079 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 2 c N 0.702 119.276 118.600 -0.043 0.000 3.287 2 c HA 0.564 5.335 4.570 -0.011 -0.207 0.260 2 c C -1.288 172.793 174.090 -0.014 0.000 1.133 2 c CA -0.820 55.501 56.329 -0.014 0.000 1.402 2 c CB -1.398 41.121 42.510 0.014 0.000 1.832 2 c HN 0.114 8.321 8.230 -0.037 0.000 0.509 3 D N 2.302 122.687 120.400 -0.027 0.000 3.081 3 D HA 0.139 4.774 4.640 -0.010 0.000 0.243 3 D C 0.563 176.857 176.300 -0.011 0.000 1.388 3 D CA 0.551 54.540 54.000 -0.018 0.000 1.245 3 D CB 1.202 41.985 40.800 -0.029 0.000 1.319 3 D HN -0.034 8.308 8.370 -0.047 0.000 0.377 4 c N 1.051 119.639 118.600 -0.020 0.000 8.883 4 c HA -0.125 4.443 4.570 -0.005 0.000 0.269 4 c C 0.958 175.056 174.090 0.015 0.000 1.199 4 c CA 0.598 56.923 56.329 -0.006 0.000 2.076 4 c CB -0.140 42.360 42.510 -0.017 0.000 1.588 4 c HN -0.038 8.168 8.230 -0.039 0.000 0.201 5 R N -2.506 118.014 120.500 0.034 0.000 5.264 5 R HA 0.024 4.395 4.340 0.051 0.000 0.100 5 R C 0.059 176.421 176.300 0.103 0.000 1.065 5 R CA 0.326 56.459 56.100 0.055 0.000 0.773 5 R CB 0.358 30.682 30.300 0.040 0.000 1.112 5 R HN -0.249 8.041 8.270 0.033 0.000 0.383 6 G N -1.309 107.553 108.800 0.103 0.000 3.440 6 G HA2 0.020 4.082 3.960 0.171 0.000 0.263 6 G HA3 0.020 4.039 3.960 0.098 0.000 0.263 6 G C -1.226 173.815 174.900 0.235 0.000 1.236 6 G CA 0.350 45.539 45.100 0.149 0.000 0.927 6 G HN -0.031 8.303 8.290 0.073 0.000 0.530 7 D N -1.568 118.959 120.400 0.212 0.000 2.412 7 D HA 0.007 4.813 4.640 0.276 0.000 0.298 7 D C -0.452 175.759 176.300 -0.149 0.000 1.136 7 D CA 0.511 54.596 54.000 0.142 0.000 0.988 7 D CB 1.735 42.565 40.800 0.050 0.000 1.712 7 D HN -0.292 8.058 8.370 0.148 0.108 0.503 8 c N 1.653 120.163 118.600 -0.151 0.000 2.319 8 c HA 0.247 4.548 4.570 -0.448 0.000 0.350 8 c C -0.450 173.455 174.090 -0.308 0.000 1.326 8 c CA -1.187 54.960 56.329 -0.302 0.000 1.737 8 c CB -2.254 40.172 42.510 -0.140 0.000 1.988 8 c HN -0.119 8.087 8.230 -0.039 0.000 0.582 9 F N -2.077 117.873 119.950 -0.000 0.000 2.586 9 F HA -0.058 4.469 4.527 -0.000 0.000 0.335 9 F C -0.142 175.658 175.800 -0.000 0.000 1.210 9 F CA -0.596 57.404 58.000 -0.000 0.000 1.359 9 F CB -0.125 38.875 39.000 -0.000 0.000 1.142 9 F HN -0.421 7.553 8.300 -0.330 0.127 0.606 10 c N -1.467 117.307 118.600 0.290 0.000 3.276 10 c HA 0.388 5.055 4.570 0.141 -0.012 0.226 10 c C -1.310 172.899 174.090 0.198 0.000 1.502 10 c CA -1.800 54.638 56.329 0.182 0.000 1.488 10 c CB 0.024 42.579 42.510 0.074 0.000 2.014 10 c HN 0.532 8.930 8.230 0.279 0.000 0.492 11 G N 0.000 108.972 108.800 0.286 0.000 0.000 11 G HA2 0.000 nan 3.960 nan 0.000 0.000 11 G HA3 0.000 4.005 3.960 0.075 0.000 0.000 11 G CA 0.000 45.175 45.100 0.125 0.000 0.000 11 G HN 0.000 8.624 8.290 0.557 0.000 0.000