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 1im1_3_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcAW 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 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 c N 1.886 120.505 118.600 0.031 0.000 2.419 2 c HA -0.104 4.497 4.570 0.051 0.000 0.283 2 c C 1.377 175.494 174.090 0.046 0.000 1.373 2 c CA 1.767 58.126 56.329 0.049 0.000 1.781 2 c CB -0.855 41.697 42.510 0.071 0.000 1.886 2 c HN 0.546 8.792 8.230 0.027 0.000 0.520 3 c N -1.710 116.906 118.600 0.026 0.000 2.410 3 c HA -0.191 4.393 4.570 0.023 0.000 0.281 3 c C 1.218 175.322 174.090 0.023 0.000 1.318 3 c CA 1.365 57.706 56.329 0.019 0.000 1.776 3 c CB -0.987 41.525 42.510 0.003 0.000 1.942 3 c HN 0.263 8.482 8.230 0.017 0.021 0.508 4 S N -0.536 115.177 115.700 0.022 0.000 2.345 4 S HA -0.103 4.377 4.470 0.017 0.000 0.219 4 S C -0.022 174.593 174.600 0.026 0.000 1.031 4 S CA 2.328 60.540 58.200 0.020 0.000 0.984 4 S CB 0.368 63.578 63.200 0.016 0.000 0.874 4 S HN -0.247 7.928 8.310 0.022 0.148 0.451 5 D N 1.281 121.700 120.400 0.032 0.000 2.382 5 D HA 0.142 4.798 4.640 0.027 0.000 0.259 5 D C -0.147 176.179 176.300 0.044 0.000 1.224 5 D CA -1.874 52.146 54.000 0.034 0.000 0.894 5 D CB 1.127 41.949 40.800 0.037 0.000 1.127 5 D HN -0.671 7.719 8.370 0.033 0.000 0.487 6 P HA -0.178 4.270 4.420 0.048 0.000 0.221 6 P C 1.044 178.375 177.300 0.052 0.000 1.150 6 P CA 1.698 64.823 63.100 0.042 0.000 0.800 6 P CB 0.361 32.079 31.700 0.029 0.000 0.787 7 R N -1.672 118.852 120.500 0.040 0.000 2.339 7 R HA -0.082 4.271 4.340 0.022 0.000 0.199 7 R C 0.038 176.372 176.300 0.056 0.000 1.018 7 R CA 1.263 57.381 56.100 0.030 0.000 1.036 7 R CB -0.188 30.118 30.300 0.010 0.000 0.899 7 R HN 0.315 8.637 8.270 0.034 -0.031 0.473 8 c N -3.022 115.639 118.600 0.102 0.000 3.657 8 c HA 0.310 5.031 4.570 0.251 0.000 0.291 8 c C -0.562 173.657 174.090 0.216 0.000 1.572 8 c CA -1.100 55.337 56.329 0.181 0.000 1.818 8 c CB 0.204 42.790 42.510 0.127 0.000 2.903 8 c HN -0.230 7.885 8.230 0.082 0.164 0.632 9 A N -0.000 122.919 122.820 0.166 0.000 2.168 9 A HA -0.049 4.398 4.320 0.077 -0.080 0.215 9 A C 0.152 177.820 177.584 0.140 0.000 1.152 9 A CA 1.120 53.227 52.037 0.116 0.000 0.716 9 A CB -0.047 19.001 19.000 0.080 0.000 0.794 9 A HN -0.719 7.410 8.150 0.143 0.107 0.465 10 W N -2.745 118.555 121.300 -0.000 0.000 2.209 10 W HA -0.204 4.456 4.660 -0.000 0.000 0.344 10 W C -0.190 176.329 176.519 -0.000 0.000 1.285 10 W CA -1.052 56.293 57.345 -0.000 0.000 1.267 10 W CB -0.169 29.291 29.460 -0.000 0.000 1.167 10 W HN -0.660 7.747 8.180 0.451 0.044 0.574 11 R N 0.557 120.655 120.500 -0.669 0.000 3.722 11 R HA -0.447 3.567 4.340 -0.542 0.000 0.284 11 R C 0.117 176.166 176.300 -0.418 0.000 1.165 11 R CA 0.314 55.949 56.100 -0.775 0.000 0.779 11 R CB -1.417 27.945 30.300 -1.565 0.000 1.179 11 R HN 0.220 8.259 8.270 -0.385 0.000 0.491 12 c N 0.000 118.462 118.600 -0.229 0.000 2.653 12 c HA 0.000 4.512 4.570 -0.096 0.000 0.325 12 c CA 0.000 56.259 56.329 -0.116 0.000 1.963 12 c CB 0.000 42.478 42.510 -0.054 0.000 2.134 12 c HN 0.000 8.056 8.230 -0.193 0.058 0.568