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 2bvs_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 -2.689 116.618 119.300 0.011 0.000 0.168 1 C HA 0.474 4.934 4.460 -0.001 0.000 0.017 1 C C 1.746 176.744 174.990 0.014 0.000 0.171 1 C CA -0.416 58.609 59.018 0.012 0.000 0.499 1 C CB -1.208 26.537 27.740 0.009 0.000 3.212 1 C HN 3.025 nan 8.230 nan 0.000 1.118 2 G N 1.236 110.045 108.800 0.016 0.000 2.168 2 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.263 2 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.263 2 G C -0.206 174.709 174.900 0.025 0.000 0.977 2 G CA 0.682 45.792 45.100 0.016 0.000 0.659 2 G HN 1.915 nan 8.290 nan 0.000 0.533 3 L N 0.867 122.108 121.223 0.031 0.000 2.295 3 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 3 L C 0.794 177.698 176.870 0.058 0.000 1.018 3 L CA -0.921 53.944 54.840 0.042 0.000 0.841 3 L CB 1.237 43.315 42.059 0.032 0.000 1.218 3 L HN 0.080 nan 8.230 nan 0.000 0.424 4 R N 3.739 124.295 120.500 0.093 0.000 2.389 4 R HA 0.153 4.493 4.340 -0.001 0.000 0.295 4 R C -1.591 174.769 176.300 0.100 0.000 1.075 4 R CA -1.547 54.630 56.100 0.129 0.000 1.005 4 R CB 0.658 31.105 30.300 0.245 0.000 0.987 4 R HN 0.301 nan 8.270 nan 0.000 0.452 5 P HA -0.181 nan 4.420 nan 0.000 0.216 5 P C 0.608 177.876 177.300 -0.053 0.000 1.153 5 P CA 1.381 64.484 63.100 0.005 0.000 0.858 5 P CB 0.218 31.918 31.700 0.001 0.000 0.789 6 L N -4.084 117.078 121.223 -0.102 0.000 2.592 6 L HA 0.118 4.458 4.340 -0.001 0.000 0.227 6 L C 1.111 177.521 176.870 -0.767 0.000 1.127 6 L CA 0.363 54.973 54.840 -0.383 0.000 0.884 6 L CB -0.204 41.586 42.059 -0.448 0.000 1.065 6 L HN -0.030 nan 8.230 nan 0.000 0.457 7 F N -0.832 119.118 119.950 -0.000 0.000 1.948 7 F HA 0.136 4.663 4.527 -0.000 0.000 0.221 7 F C 2.099 177.899 175.800 -0.000 0.000 1.234 7 F CA -0.310 57.690 58.000 -0.000 0.000 1.301 7 F CB -0.291 38.709 39.000 -0.000 0.000 1.848 7 F HN -0.307 nan 8.300 nan 0.000 0.260 8 E N 1.080 121.409 120.200 0.214 0.000 2.070 8 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 8 E C 1.833 178.469 176.600 0.059 0.000 1.004 8 E CA 1.694 58.160 56.400 0.109 0.000 0.805 8 E CB -0.284 29.467 29.700 0.084 0.000 0.744 8 E HN 0.226 nan 8.360 nan 0.000 0.451 9 K N 0.530 120.957 120.400 0.045 0.000 2.211 9 K HA -0.150 4.169 4.320 -0.001 0.000 0.204 9 K C 0.942 177.542 176.600 -0.000 0.000 1.047 9 K CA 1.287 57.584 56.287 0.017 0.000 0.935 9 K CB 0.104 32.609 32.500 0.007 0.000 0.728 9 K HN -0.030 nan 8.250 nan 0.000 0.452 10 K N -0.349 120.044 120.400 -0.013 0.000 2.414 10 K HA 0.094 4.413 4.320 -0.001 0.000 0.204 10 K C -0.019 176.574 176.600 -0.010 0.000 1.026 10 K CA 0.091 56.361 56.287 -0.028 0.000 1.108 10 K CB 0.963 33.420 32.500 -0.071 0.000 0.855 10 K HN 0.006 nan 8.250 nan 0.000 0.517 11 S N 1.169 116.879 115.700 0.017 0.000 3.682 11 S HA -0.146 4.324 4.470 -0.001 0.000 0.354 11 S C -0.300 174.326 174.600 0.043 0.000 1.034 11 S CA 0.283 58.502 58.200 0.032 0.000 1.084 11 S CB -1.150 62.062 63.200 0.019 0.000 0.903 11 S HN 0.287 nan 8.310 nan 0.000 0.470 12 L N 1.178 122.441 121.223 0.067 0.000 2.346 12 L HA 0.613 4.952 4.340 -0.001 0.000 0.274 12 L C 0.665 177.698 176.870 0.271 0.000 1.007 12 L CA -0.818 54.084 54.840 0.103 0.000 0.818 12 L CB 1.691 43.744 42.059 -0.009 0.000 1.284 12 L HN 0.347 nan 8.230 nan 0.000 0.424 13 E N 1.733 122.075 120.200 0.235 0.000 2.664 13 E HA 0.390 4.740 4.350 -0.001 0.000 0.245 13 E C 0.478 177.204 176.600 0.209 0.000 1.016 13 E CA -0.561 55.958 56.400 0.198 0.000 0.963 13 E CB 1.936 31.685 29.700 0.082 0.000 1.360 13 E HN 0.627 nan 8.360 nan 0.000 0.472 14 I N -3.956 116.611 120.570 -0.004 0.000 3.878 14 I HA 0.400 4.569 4.170 -0.001 0.000 0.273 14 I C 0.500 176.616 176.117 -0.003 0.000 1.165 14 I CA 0.303 61.601 61.300 -0.003 0.000 1.360 14 I CB 0.582 38.580 38.000 -0.003 0.000 1.539 14 I HN 0.488 nan 8.210 nan 0.000 0.447 15 D N 0.000 120.398 120.400 -0.003 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