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 2zfq_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.322 110.130 108.800 0.013 0.000 2.168 2 G HA2 -0.193 3.769 3.960 0.004 0.000 0.263 2 G HA3 -0.193 3.769 3.960 0.004 0.000 0.263 2 G C -0.319 174.593 174.900 0.020 0.000 0.977 2 G CA 0.705 45.813 45.100 0.013 0.000 0.659 2 G HN 1.400 nan 8.290 nan 0.000 0.533 3 L N 0.787 122.026 121.223 0.027 0.000 2.276 3 L HA 0.528 4.870 4.340 0.004 0.000 0.286 3 L C 0.771 177.673 176.870 0.054 0.000 1.024 3 L CA -0.885 53.978 54.840 0.038 0.000 0.826 3 L CB 1.256 43.333 42.059 0.030 0.000 1.211 3 L HN 0.072 nan 8.230 nan 0.000 0.422 4 R N 3.772 124.324 120.500 0.086 0.000 2.308 4 R HA 0.224 4.566 4.340 0.004 0.000 0.305 4 R C -1.641 174.721 176.300 0.104 0.000 1.053 4 R CA -1.616 54.555 56.100 0.118 0.000 0.957 4 R CB 0.888 31.312 30.300 0.207 0.000 1.022 4 R HN 0.291 nan 8.270 nan 0.000 0.461 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.529 177.816 177.300 -0.022 0.000 1.150 5 P CA 1.371 64.483 63.100 0.020 0.000 0.843 5 P CB 0.235 31.942 31.700 0.012 0.000 0.787 6 L N -4.173 117.025 121.223 -0.042 0.000 2.592 6 L HA 0.162 4.504 4.340 0.004 0.000 0.227 6 L C 1.055 177.565 176.870 -0.600 0.000 1.127 6 L CA 0.244 54.909 54.840 -0.292 0.000 0.884 6 L CB -0.147 41.705 42.059 -0.344 0.000 1.065 6 L HN -0.039 nan 8.230 nan 0.000 0.457 7 F N -0.946 119.004 119.950 -0.000 0.000 1.948 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.221 7 F C 2.055 177.855 175.800 -0.000 0.000 1.234 7 F CA -0.307 57.693 58.000 -0.000 0.000 1.301 7 F CB -0.158 38.842 39.000 -0.000 0.000 1.848 7 F HN -0.302 nan 8.300 nan 0.000 0.260 8 E N 1.242 121.570 120.200 0.213 0.000 2.097 8 E HA -0.189 4.163 4.350 0.004 0.000 0.196 8 E C 1.671 178.309 176.600 0.063 0.000 1.000 8 E CA 1.649 58.113 56.400 0.107 0.000 0.804 8 E CB -0.278 29.469 29.700 0.079 0.000 0.740 8 E HN 0.243 nan 8.360 nan 0.000 0.454 9 K N 0.232 120.662 120.400 0.050 0.000 2.362 9 K HA -0.069 4.253 4.320 0.004 0.000 0.200 9 K C 1.188 177.791 176.600 0.006 0.000 1.046 9 K CA 0.834 57.134 56.287 0.022 0.000 0.952 9 K CB 0.054 32.563 32.500 0.015 0.000 0.753 9 K HN 0.061 nan 8.250 nan 0.000 0.466 10 K N 0.135 120.533 120.400 -0.003 0.000 2.387 10 K HA 0.083 4.405 4.320 0.004 0.000 0.203 10 K C 0.137 176.734 176.600 -0.006 0.000 1.030 10 K CA -0.049 56.224 56.287 -0.022 0.000 1.099 10 K CB 0.829 33.289 32.500 -0.067 0.000 0.863 10 K HN -0.121 nan 8.250 nan 0.000 0.529 11 S N 1.232 116.944 115.700 0.020 0.000 3.614 11 S HA -0.154 4.318 4.470 0.004 0.000 0.360 11 S C -0.235 174.389 174.600 0.041 0.000 1.023 11 S CA 0.290 58.510 58.200 0.033 0.000 1.114 11 S CB -1.209 62.003 63.200 0.020 0.000 0.907 11 S HN 0.258 nan 8.310 nan 0.000 0.470 12 L N 1.048 122.308 121.223 0.062 0.000 2.334 12 L HA 0.619 4.962 4.340 0.004 0.000 0.276 12 L C 0.734 177.758 176.870 0.257 0.000 1.014 12 L CA -0.797 54.100 54.840 0.095 0.000 0.815 12 L CB 1.563 43.611 42.059 -0.018 0.000 1.268 12 L HN 0.323 nan 8.230 nan 0.000 0.428 13 E N 1.076 121.412 120.200 0.227 0.000 2.803 13 E HA 0.590 4.942 4.350 0.004 0.000 0.250 13 E C -1.144 175.597 176.600 0.234 0.000 1.102 13 E CA -0.791 55.730 56.400 0.202 0.000 1.017 13 E CB 1.888 31.639 29.700 0.085 0.000 1.346 13 E HN 0.232 nan 8.360 nan 0.000 0.532 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494