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 2zfr_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 27.745 27.740 0.008 0.000 2.134 2 G N 1.151 109.959 108.800 0.014 0.000 2.184 2 G HA2 -0.192 3.770 3.960 0.004 0.000 0.264 2 G HA3 -0.192 3.770 3.960 0.004 0.000 0.264 2 G C -0.316 174.597 174.900 0.021 0.000 0.975 2 G CA 0.679 45.788 45.100 0.014 0.000 0.642 2 G HN 1.388 nan 8.290 nan 0.000 0.536 3 L N 0.999 122.238 121.223 0.027 0.000 2.276 3 L HA 0.529 4.871 4.340 0.004 0.000 0.286 3 L C 0.802 177.704 176.870 0.054 0.000 1.024 3 L CA -0.888 53.975 54.840 0.038 0.000 0.826 3 L CB 1.226 43.304 42.059 0.031 0.000 1.211 3 L HN 0.075 nan 8.230 nan 0.000 0.422 4 R N 3.727 124.278 120.500 0.086 0.000 2.308 4 R HA 0.215 4.558 4.340 0.004 0.000 0.305 4 R C -1.623 174.738 176.300 0.100 0.000 1.053 4 R CA -1.627 54.544 56.100 0.118 0.000 0.957 4 R CB 0.796 31.223 30.300 0.212 0.000 1.022 4 R HN 0.291 nan 8.270 nan 0.000 0.461 5 P HA -0.194 nan 4.420 nan 0.000 0.216 5 P C 0.569 177.853 177.300 -0.027 0.000 1.154 5 P CA 1.456 64.567 63.100 0.017 0.000 0.865 5 P CB 0.220 31.925 31.700 0.009 0.000 0.789 6 L N -4.388 116.802 121.223 -0.054 0.000 2.607 6 L HA 0.163 4.505 4.340 0.004 0.000 0.228 6 L C 1.100 177.588 176.870 -0.637 0.000 1.123 6 L CA 0.204 54.853 54.840 -0.318 0.000 0.890 6 L CB -0.120 41.703 42.059 -0.392 0.000 1.103 6 L HN -0.040 nan 8.230 nan 0.000 0.468 7 F N -0.782 119.168 119.950 -0.000 0.000 1.996 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.222 7 F C 2.093 177.893 175.800 -0.000 0.000 1.203 7 F CA -0.295 57.705 58.000 -0.000 0.000 1.296 7 F CB -0.231 38.769 39.000 -0.000 0.000 1.782 7 F HN -0.305 nan 8.300 nan 0.000 0.334 8 E N 1.179 121.507 120.200 0.213 0.000 2.086 8 E HA -0.199 4.153 4.350 0.004 0.000 0.200 8 E C 1.717 178.355 176.600 0.063 0.000 1.012 8 E CA 1.756 58.221 56.400 0.108 0.000 0.812 8 E CB -0.261 29.487 29.700 0.080 0.000 0.743 8 E HN 0.251 nan 8.360 nan 0.000 0.453 9 K N 0.161 120.592 120.400 0.051 0.000 2.362 9 K HA -0.055 4.267 4.320 0.004 0.000 0.200 9 K C 1.260 177.864 176.600 0.006 0.000 1.046 9 K CA 0.841 57.141 56.287 0.022 0.000 0.952 9 K CB 0.064 32.574 32.500 0.016 0.000 0.753 9 K HN 0.056 nan 8.250 nan 0.000 0.466 10 K N 0.146 120.544 120.400 -0.004 0.000 2.358 10 K HA 0.091 4.413 4.320 0.004 0.000 0.200 10 K C 0.224 176.821 176.600 -0.005 0.000 1.030 10 K CA -0.034 56.240 56.287 -0.022 0.000 1.097 10 K CB 0.813 33.273 32.500 -0.065 0.000 0.862 10 K HN -0.121 nan 8.250 nan 0.000 0.534 11 S N 1.109 116.822 115.700 0.021 0.000 3.641 11 S HA -0.143 4.329 4.470 0.004 0.000 0.346 11 S C -0.186 174.441 174.600 0.045 0.000 1.074 11 S CA 0.227 58.448 58.200 0.034 0.000 1.026 11 S CB -1.275 61.938 63.200 0.021 0.000 0.908 11 S HN 0.266 nan 8.310 nan 0.000 0.479 12 L N 1.020 122.283 121.223 0.066 0.000 2.331 12 L HA 0.608 4.950 4.340 0.004 0.000 0.275 12 L C 0.810 177.834 176.870 0.257 0.000 1.022 12 L CA -0.761 54.142 54.840 0.106 0.000 0.812 12 L CB 1.422 43.484 42.059 0.005 0.000 1.257 12 L HN 0.330 nan 8.230 nan 0.000 0.435 13 E N 1.381 121.712 120.200 0.219 0.000 2.601 13 E HA 0.565 4.917 4.350 0.004 0.000 0.250 13 E C -0.887 175.837 176.600 0.208 0.000 1.099 13 E CA -0.807 55.704 56.400 0.184 0.000 0.968 13 E CB 2.421 32.169 29.700 0.079 0.000 1.290 13 E HN 0.358 nan 8.360 nan 0.000 0.505 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