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 2ziq_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 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.008 0.000 2.134 2 G N 0.984 109.792 108.800 0.014 0.000 2.179 2 G HA2 -0.177 3.786 3.960 0.004 0.000 0.260 2 G HA3 -0.177 3.786 3.960 0.004 0.000 0.260 2 G C -0.349 174.564 174.900 0.021 0.000 0.977 2 G CA 0.593 45.701 45.100 0.013 0.000 0.641 2 G HN 1.405 nan 8.290 nan 0.000 0.533 3 L N 1.183 122.423 121.223 0.028 0.000 2.295 3 L HA 0.519 4.862 4.340 0.004 0.000 0.281 3 L C 0.752 177.654 176.870 0.054 0.000 1.018 3 L CA -0.896 53.968 54.840 0.039 0.000 0.841 3 L CB 1.246 43.324 42.059 0.031 0.000 1.218 3 L HN 0.071 nan 8.230 nan 0.000 0.424 4 R N 3.583 124.135 120.500 0.086 0.000 2.340 4 R HA 0.187 4.530 4.340 0.004 0.000 0.300 4 R C -1.618 174.745 176.300 0.104 0.000 1.069 4 R CA -1.585 54.588 56.100 0.121 0.000 0.984 4 R CB 0.762 31.192 30.300 0.215 0.000 1.003 4 R HN 0.283 nan 8.270 nan 0.000 0.459 5 P HA -0.170 nan 4.420 nan 0.000 0.216 5 P C 0.556 177.841 177.300 -0.025 0.000 1.150 5 P CA 1.355 64.466 63.100 0.020 0.000 0.843 5 P CB 0.241 31.948 31.700 0.012 0.000 0.787 6 L N -4.287 116.906 121.223 -0.049 0.000 2.607 6 L HA 0.167 4.510 4.340 0.004 0.000 0.228 6 L C 1.063 177.556 176.870 -0.629 0.000 1.123 6 L CA 0.262 54.921 54.840 -0.303 0.000 0.890 6 L CB -0.104 41.741 42.059 -0.357 0.000 1.103 6 L HN -0.032 nan 8.230 nan 0.000 0.468 7 F N -0.814 119.136 119.950 -0.000 0.000 1.948 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.221 7 F C 2.053 177.853 175.800 -0.000 0.000 1.234 7 F CA -0.299 57.701 58.000 -0.000 0.000 1.301 7 F CB -0.137 38.863 39.000 -0.000 0.000 1.848 7 F HN -0.307 nan 8.300 nan 0.000 0.260 8 E N 1.133 121.460 120.200 0.211 0.000 2.130 8 E HA -0.170 4.182 4.350 0.004 0.000 0.196 8 E C 1.661 178.298 176.600 0.060 0.000 0.998 8 E CA 1.494 57.958 56.400 0.107 0.000 0.806 8 E CB -0.246 29.502 29.700 0.080 0.000 0.738 8 E HN 0.258 nan 8.360 nan 0.000 0.459 9 K N 0.205 120.634 120.400 0.048 0.000 2.362 9 K HA -0.044 4.278 4.320 0.004 0.000 0.200 9 K C 1.207 177.808 176.600 0.002 0.000 1.046 9 K CA 0.801 57.100 56.287 0.020 0.000 0.952 9 K CB 0.085 32.593 32.500 0.013 0.000 0.753 9 K HN 0.035 nan 8.250 nan 0.000 0.466 10 K N 0.184 120.579 120.400 -0.009 0.000 2.373 10 K HA 0.092 4.415 4.320 0.004 0.000 0.202 10 K C 0.131 176.725 176.600 -0.010 0.000 1.025 10 K CA -0.048 56.223 56.287 -0.027 0.000 1.115 10 K CB 0.812 33.268 32.500 -0.073 0.000 0.858 10 K HN -0.130 nan 8.250 nan 0.000 0.525 11 S N 1.235 116.945 115.700 0.016 0.000 3.614 11 S HA -0.151 4.321 4.470 0.004 0.000 0.360 11 S C -0.235 174.388 174.600 0.038 0.000 1.023 11 S CA 0.284 58.502 58.200 0.030 0.000 1.114 11 S CB -1.172 62.039 63.200 0.019 0.000 0.907 11 S HN 0.264 nan 8.310 nan 0.000 0.470 12 L N 1.194 122.450 121.223 0.055 0.000 2.317 12 L HA 0.582 4.925 4.340 0.004 0.000 0.281 12 L C 0.747 177.764 176.870 0.246 0.000 1.024 12 L CA -0.755 54.134 54.840 0.082 0.000 0.810 12 L CB 1.542 43.574 42.059 -0.045 0.000 1.240 12 L HN 0.335 nan 8.230 nan 0.000 0.427 13 E N 1.272 121.603 120.200 0.220 0.000 2.601 13 E HA 0.529 4.882 4.350 0.004 0.000 0.250 13 E C -1.080 175.677 176.600 0.262 0.000 1.099 13 E CA -0.763 55.761 56.400 0.207 0.000 0.968 13 E CB 2.040 31.794 29.700 0.089 0.000 1.290 13 E HN 0.277 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 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