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 2fr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE EccNPAcGRH YXc 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 E HA 0.000 4.360 4.350 0.017 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 c N 2.562 121.161 118.600 -0.002 0.000 3.277 2 c HA 0.249 4.797 4.570 -0.037 0.000 0.352 2 c C -1.218 172.829 174.090 -0.071 0.000 0.998 2 c CA -0.012 56.299 56.329 -0.031 0.000 1.303 2 c CB -1.022 41.479 42.510 -0.015 0.000 1.698 2 c HN 0.560 8.794 8.230 0.008 0.000 0.574 3 c N 3.524 122.078 118.600 -0.076 0.000 3.070 3 c HA 0.143 4.646 4.570 -0.112 0.000 0.280 3 c C -0.237 173.761 174.090 -0.153 0.000 1.264 3 c CA -0.584 55.688 56.329 -0.095 0.000 1.690 3 c CB 0.312 42.807 42.510 -0.025 0.000 2.049 3 c HN 0.503 8.699 8.230 -0.056 0.000 0.636 4 N N 0.706 119.326 118.700 -0.133 0.000 2.399 4 N HA 0.269 4.951 4.740 -0.097 0.000 0.250 4 N C -0.521 174.877 175.510 -0.187 0.000 1.272 4 N CA -0.508 52.469 53.050 -0.122 0.000 0.928 4 N CB 1.266 39.706 38.487 -0.079 0.000 1.158 4 N HN -0.193 8.086 8.380 -0.105 0.038 0.463 5 P HA 0.049 4.348 4.420 -0.201 0.000 0.224 5 P C 0.476 177.716 177.300 -0.100 0.000 1.157 5 P CA 1.513 64.532 63.100 -0.134 0.000 0.799 5 P CB 0.019 31.678 31.700 -0.069 0.000 0.809 6 A N -2.083 120.690 122.820 -0.078 0.000 2.084 6 A HA -0.240 4.053 4.320 -0.044 0.000 0.221 6 A C 1.621 179.171 177.584 -0.057 0.000 1.161 6 A CA 2.362 54.365 52.037 -0.057 0.000 0.653 6 A CB -0.857 18.114 19.000 -0.049 0.000 0.802 6 A HN 0.362 8.447 8.150 -0.076 0.020 0.457 7 c N -3.240 115.310 118.600 -0.083 0.000 2.422 7 c HA -0.255 4.304 4.570 -0.019 0.000 0.286 7 c C 1.340 175.434 174.090 0.007 0.000 1.412 7 c CA 0.833 57.133 56.329 -0.049 0.000 1.786 7 c CB -2.488 39.952 42.510 -0.116 0.000 1.835 7 c HN -0.670 7.334 8.230 -0.125 0.151 0.533 8 G N 0.522 109.311 108.800 -0.018 0.000 2.672 8 G HA2 -0.481 3.511 3.960 0.020 0.000 0.324 8 G HA3 -0.481 3.497 3.960 0.030 0.000 0.324 8 G C 0.069 175.029 174.900 0.100 0.000 1.286 8 G CA 1.947 47.066 45.100 0.031 0.000 1.004 8 G HN 0.538 8.596 8.290 -0.054 0.199 0.548 9 R N 2.467 123.048 120.500 0.135 0.000 2.313 9 R HA 0.024 4.460 4.340 0.161 0.000 0.199 9 R C 0.227 176.657 176.300 0.217 0.000 0.958 9 R CA 1.186 57.387 56.100 0.169 0.000 1.047 9 R CB -0.474 29.911 30.300 0.142 0.000 0.955 9 R HN 0.292 8.631 8.270 0.115 0.000 0.481 10 H N -0.387 118.719 119.070 0.059 0.000 2.605 10 H HA 0.086 4.680 4.556 0.062 0.000 0.308 10 H C -1.249 174.133 175.328 0.089 0.000 1.080 10 H CA -0.805 55.277 56.048 0.056 0.000 1.119 10 H CB -1.017 28.758 29.762 0.022 0.000 1.479 10 H HN 0.206 8.453 8.280 0.259 0.188 0.537 13 c N 0.000 118.719 118.600 0.198 0.000 0.000 13 c HA 0.000 4.623 4.570 0.089 0.000 0.000 13 c CA 0.000 56.412 56.329 0.138 0.000 0.000 13 c CB 0.000 42.605 42.510 0.158 0.000 0.000 13 c HN 0.000 8.350 8.230 0.201 0.000 0.000