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 2pgb_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.067 109.877 108.800 0.015 0.000 2.168 2 G HA2 -0.195 3.765 3.960 0.000 0.000 0.263 2 G HA3 -0.195 3.765 3.960 0.000 0.000 0.263 2 G C -0.341 174.574 174.900 0.025 0.000 0.977 2 G CA 0.701 45.811 45.100 0.017 0.000 0.659 2 G HN 1.373 nan 8.290 nan 0.000 0.533 3 L N 0.819 122.060 121.223 0.031 0.000 2.294 3 L HA 0.497 4.837 4.340 0.000 0.000 0.283 3 L C 0.747 177.650 176.870 0.056 0.000 1.015 3 L CA -0.927 53.937 54.840 0.041 0.000 0.831 3 L CB 1.292 43.369 42.059 0.031 0.000 1.217 3 L HN 0.085 nan 8.230 nan 0.000 0.420 4 R N 3.817 124.371 120.500 0.090 0.000 2.340 4 R HA 0.177 4.517 4.340 0.000 0.000 0.300 4 R C -1.623 174.734 176.300 0.095 0.000 1.069 4 R CA -1.563 54.611 56.100 0.122 0.000 0.984 4 R CB 0.680 31.121 30.300 0.236 0.000 1.003 4 R HN 0.295 nan 8.270 nan 0.000 0.459 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 0.577 177.849 177.300 -0.047 0.000 1.150 5 P CA 1.392 64.496 63.100 0.007 0.000 0.843 5 P CB 0.226 31.928 31.700 0.003 0.000 0.787 6 L N -4.232 116.940 121.223 -0.086 0.000 2.592 6 L HA 0.138 4.478 4.340 0.000 0.000 0.227 6 L C 1.155 177.594 176.870 -0.717 0.000 1.127 6 L CA 0.315 54.945 54.840 -0.351 0.000 0.884 6 L CB -0.198 41.620 42.059 -0.403 0.000 1.065 6 L HN -0.035 nan 8.230 nan 0.000 0.457 7 F N -0.552 119.398 119.950 -0.000 0.000 1.996 7 F HA 0.135 4.662 4.527 -0.000 0.000 0.222 7 F C 2.131 177.931 175.800 -0.000 0.000 1.203 7 F CA -0.241 57.759 58.000 -0.000 0.000 1.296 7 F CB -0.252 38.748 39.000 -0.000 0.000 1.782 7 F HN -0.288 nan 8.300 nan 0.000 0.334 8 E N 1.112 121.430 120.200 0.198 0.000 2.097 8 E HA -0.176 4.174 4.350 0.000 0.000 0.196 8 E C 1.700 178.332 176.600 0.053 0.000 1.000 8 E CA 1.575 58.037 56.400 0.102 0.000 0.804 8 E CB -0.286 29.463 29.700 0.081 0.000 0.740 8 E HN 0.264 nan 8.360 nan 0.000 0.454 9 K N 0.230 120.653 120.400 0.038 0.000 2.362 9 K HA -0.047 4.273 4.320 0.000 0.000 0.200 9 K C 1.162 177.758 176.600 -0.007 0.000 1.046 9 K CA 0.795 57.089 56.287 0.012 0.000 0.952 9 K CB 0.077 32.581 32.500 0.006 0.000 0.753 9 K HN 0.029 nan 8.250 nan 0.000 0.466 10 K N 0.147 120.534 120.400 -0.022 0.000 2.399 10 K HA 0.139 4.459 4.320 0.000 0.000 0.204 10 K C -0.156 176.432 176.600 -0.020 0.000 1.023 10 K CA -0.017 56.246 56.287 -0.040 0.000 1.127 10 K CB 0.820 33.264 32.500 -0.094 0.000 0.856 10 K HN -0.124 nan 8.250 nan 0.000 0.514 11 S N 1.036 116.741 115.700 0.008 0.000 3.587 11 S HA -0.149 4.321 4.470 0.000 0.000 0.337 11 S C -0.187 174.434 174.600 0.034 0.000 1.119 11 S CA 0.557 58.771 58.200 0.023 0.000 0.976 11 S CB -1.314 61.894 63.200 0.012 0.000 0.922 11 S HN 0.313 nan 8.310 nan 0.000 0.503 12 L N 0.521 121.775 121.223 0.051 0.000 2.334 12 L HA 0.624 4.964 4.340 0.000 0.000 0.276 12 L C 0.556 177.570 176.870 0.241 0.000 1.014 12 L CA -0.570 54.323 54.840 0.088 0.000 0.815 12 L CB 1.546 43.597 42.059 -0.014 0.000 1.268 12 L HN 0.266 nan 8.230 nan 0.000 0.428 13 E N 0.912 121.244 120.200 0.219 0.000 2.803 13 E HA 0.558 4.908 4.350 0.000 0.000 0.250 13 E C 0.222 176.953 176.600 0.219 0.000 1.102 13 E CA -0.022 56.492 56.400 0.189 0.000 1.017 13 E CB 1.419 31.171 29.700 0.087 0.000 1.346 13 E HN 0.713 nan 8.360 nan 0.000 0.532 14 G N 0.000 108.798 108.800 -0.003 0.000 5.446 14 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925