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 2bvr_1_L DATA FIRST_RESID 0 DATA SEQUENCE ACGLRPLFEK KSLEID 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.040 52.037 0.006 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 1 C N -2.370 116.937 119.300 0.011 0.000 0.168 1 C HA 0.459 4.919 4.460 -0.001 0.000 0.017 1 C C 1.815 176.814 174.990 0.014 0.000 0.171 1 C CA -0.312 58.713 59.018 0.012 0.000 0.499 1 C CB -1.364 26.381 27.740 0.009 0.000 3.212 1 C HN 3.063 nan 8.230 nan 0.000 1.118 2 G N 1.356 110.165 108.800 0.015 0.000 2.168 2 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.263 2 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.263 2 G C -0.200 174.714 174.900 0.024 0.000 0.977 2 G CA 0.680 45.789 45.100 0.016 0.000 0.659 2 G HN 1.930 nan 8.290 nan 0.000 0.533 3 L N 0.870 122.111 121.223 0.030 0.000 2.295 3 L HA 0.479 4.818 4.340 -0.001 0.000 0.281 3 L C 0.798 177.702 176.870 0.057 0.000 1.018 3 L CA -0.921 53.944 54.840 0.042 0.000 0.841 3 L CB 1.228 43.306 42.059 0.032 0.000 1.218 3 L HN 0.081 nan 8.230 nan 0.000 0.424 4 R N 3.722 124.276 120.500 0.091 0.000 2.389 4 R HA 0.150 4.490 4.340 -0.001 0.000 0.295 4 R C -1.591 174.769 176.300 0.099 0.000 1.075 4 R CA -1.545 54.630 56.100 0.126 0.000 1.005 4 R CB 0.641 31.083 30.300 0.237 0.000 0.987 4 R HN 0.298 nan 8.270 nan 0.000 0.452 5 P HA -0.179 nan 4.420 nan 0.000 0.216 5 P C 0.597 177.868 177.300 -0.048 0.000 1.153 5 P CA 1.381 64.485 63.100 0.008 0.000 0.858 5 P CB 0.221 31.922 31.700 0.002 0.000 0.789 6 L N -4.111 117.057 121.223 -0.092 0.000 2.592 6 L HA 0.129 4.468 4.340 -0.001 0.000 0.227 6 L C 1.096 177.526 176.870 -0.734 0.000 1.127 6 L CA 0.336 54.956 54.840 -0.367 0.000 0.884 6 L CB -0.190 41.611 42.059 -0.431 0.000 1.065 6 L HN -0.031 nan 8.230 nan 0.000 0.457 7 F N -0.834 119.116 119.950 -0.000 0.000 1.948 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.221 7 F C 2.089 177.889 175.800 -0.000 0.000 1.234 7 F CA -0.298 57.702 58.000 -0.000 0.000 1.301 7 F CB -0.253 38.747 39.000 -0.000 0.000 1.848 7 F HN -0.302 nan 8.300 nan 0.000 0.260 8 E N 1.105 121.433 120.200 0.213 0.000 2.097 8 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 8 E C 1.830 178.465 176.600 0.059 0.000 1.000 8 E CA 1.638 58.102 56.400 0.108 0.000 0.804 8 E CB -0.286 29.463 29.700 0.083 0.000 0.740 8 E HN 0.235 nan 8.360 nan 0.000 0.454 9 K N 0.884 121.311 120.400 0.046 0.000 2.152 9 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 9 K C 1.144 177.745 176.600 0.001 0.000 1.048 9 K CA 1.499 57.797 56.287 0.017 0.000 0.933 9 K CB 0.054 32.559 32.500 0.008 0.000 0.721 9 K HN 0.135 nan 8.250 nan 0.000 0.447 10 K N -0.668 119.725 120.400 -0.012 0.000 2.455 10 K HA 0.134 4.453 4.320 -0.001 0.000 0.206 10 K C -0.046 176.548 176.600 -0.011 0.000 1.027 10 K CA 0.151 56.422 56.287 -0.026 0.000 1.113 10 K CB 0.734 33.197 32.500 -0.062 0.000 0.850 10 K HN -0.023 nan 8.250 nan 0.000 0.503 11 S N 0.605 116.315 115.700 0.016 0.000 3.628 11 S HA -0.124 4.346 4.470 -0.001 0.000 0.373 11 S C -0.368 174.256 174.600 0.041 0.000 0.968 11 S CA 0.277 58.496 58.200 0.031 0.000 1.215 11 S CB -1.308 61.904 63.200 0.019 0.000 0.912 11 S HN 0.472 nan 8.310 nan 0.000 0.495 12 L N 1.325 122.588 121.223 0.068 0.000 2.362 12 L HA 0.618 4.958 4.340 -0.001 0.000 0.271 12 L C 0.610 177.639 176.870 0.266 0.000 1.002 12 L CA -0.855 54.046 54.840 0.103 0.000 0.818 12 L CB 1.790 43.845 42.059 -0.007 0.000 1.298 12 L HN 0.362 nan 8.230 nan 0.000 0.420 13 E N 2.345 122.685 120.200 0.233 0.000 2.664 13 E HA 0.628 4.978 4.350 -0.001 0.000 0.245 13 E C -0.842 175.885 176.600 0.211 0.000 1.016 13 E CA -0.817 55.700 56.400 0.194 0.000 0.963 13 E CB 2.297 32.045 29.700 0.081 0.000 1.360 13 E HN 0.482 nan 8.360 nan 0.000 0.472 14 I N -3.939 116.628 120.570 -0.004 0.000 3.239 14 I HA 0.866 5.035 4.170 -0.001 0.000 0.314 14 I C -0.576 175.539 176.117 -0.003 0.000 1.126 14 I CA -0.572 60.726 61.300 -0.003 0.000 0.973 14 I CB 2.039 40.038 38.000 -0.003 0.000 1.252 14 I HN 0.661 nan 8.210 nan 0.000 0.463 15 D N 0.000 120.399 120.400 -0.002 0.000 6.856 15 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 15 D CA 0.000 nan 54.000 nan 0.000 0.868 15 D CB 0.000 nan 40.800 nan 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683