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 3gis_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 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 0.825 109.633 108.800 0.014 0.000 2.189 2 G HA2 -0.207 3.753 3.960 0.000 0.000 0.267 2 G HA3 -0.207 3.753 3.960 0.000 0.000 0.267 2 G C -0.272 174.641 174.900 0.023 0.000 0.975 2 G CA 0.759 45.868 45.100 0.015 0.000 0.644 2 G HN 1.372 nan 8.290 nan 0.000 0.537 3 L N 0.991 122.232 121.223 0.030 0.000 2.276 3 L HA 0.499 4.839 4.340 0.000 0.000 0.286 3 L C 0.809 177.715 176.870 0.059 0.000 1.024 3 L CA -0.902 53.963 54.840 0.043 0.000 0.826 3 L CB 1.266 43.345 42.059 0.033 0.000 1.211 3 L HN 0.076 nan 8.230 nan 0.000 0.422 4 R N 3.940 124.498 120.500 0.096 0.000 2.347 4 R HA 0.160 4.500 4.340 0.000 0.000 0.304 4 R C -1.601 174.767 176.300 0.113 0.000 1.072 4 R CA -1.532 54.651 56.100 0.138 0.000 0.980 4 R CB 0.739 31.195 30.300 0.260 0.000 0.986 4 R HN 0.312 nan 8.270 nan 0.000 0.448 5 P HA -0.170 nan 4.420 nan 0.000 0.215 5 P C 0.631 177.902 177.300 -0.048 0.000 1.153 5 P CA 1.015 64.121 63.100 0.011 0.000 0.853 5 P CB 0.251 31.954 31.700 0.005 0.000 0.788 6 L N -3.359 117.809 121.223 -0.091 0.000 2.591 6 L HA 0.140 4.480 4.340 0.000 0.000 0.228 6 L C 1.081 177.471 176.870 -0.800 0.000 1.133 6 L CA 1.148 55.757 54.840 -0.386 0.000 0.880 6 L CB -1.104 40.697 42.059 -0.430 0.000 1.033 6 L HN -0.073 nan 8.230 nan 0.000 0.450 7 F N -1.702 118.248 119.950 -0.000 0.000 1.948 7 F HA 0.135 4.662 4.527 -0.000 0.000 0.221 7 F C 2.060 177.860 175.800 -0.000 0.000 1.234 7 F CA -0.287 57.713 58.000 -0.000 0.000 1.301 7 F CB -0.285 38.715 39.000 -0.000 0.000 1.848 7 F HN -0.250 nan 8.300 nan 0.000 0.260 8 E N 1.061 121.390 120.200 0.214 0.000 2.097 8 E HA -0.172 4.178 4.350 0.000 0.000 0.196 8 E C 1.754 178.389 176.600 0.059 0.000 1.000 8 E CA 1.391 57.856 56.400 0.109 0.000 0.804 8 E CB -0.190 29.560 29.700 0.084 0.000 0.740 8 E HN 0.064 nan 8.360 nan 0.000 0.454 9 K N 0.329 120.756 120.400 0.045 0.000 2.362 9 K HA -0.039 4.281 4.320 0.000 0.000 0.200 9 K C 0.891 177.489 176.600 -0.003 0.000 1.046 9 K CA 0.846 57.142 56.287 0.016 0.000 0.952 9 K CB 0.140 32.645 32.500 0.009 0.000 0.753 9 K HN 0.115 nan 8.250 nan 0.000 0.466 10 K N -0.091 120.301 120.400 -0.014 0.000 2.478 10 K HA 0.146 4.466 4.320 0.000 0.000 0.205 10 K C -0.308 176.282 176.600 -0.015 0.000 1.033 10 K CA -0.064 56.202 56.287 -0.034 0.000 1.091 10 K CB 0.714 33.163 32.500 -0.086 0.000 0.844 10 K HN -0.170 nan 8.250 nan 0.000 0.507 11 S N 1.170 116.878 115.700 0.014 0.000 3.614 11 S HA -0.155 4.315 4.470 0.000 0.000 0.360 11 S C -0.320 174.303 174.600 0.038 0.000 1.023 11 S CA 0.568 58.784 58.200 0.027 0.000 1.114 11 S CB -1.162 62.047 63.200 0.015 0.000 0.907 11 S HN 0.320 nan 8.310 nan 0.000 0.470 12 L N 0.371 121.633 121.223 0.065 0.000 2.362 12 L HA 0.586 4.926 4.340 0.000 0.000 0.271 12 L C 0.699 177.729 176.870 0.267 0.000 1.002 12 L CA -0.709 54.195 54.840 0.106 0.000 0.818 12 L CB 1.677 43.735 42.059 -0.001 0.000 1.298 12 L HN 0.185 nan 8.230 nan 0.000 0.420 13 E N 0.513 120.852 120.200 0.231 0.000 2.950 13 E HA 0.774 5.124 4.350 0.000 0.000 0.234 13 E C -0.487 176.236 176.600 0.205 0.000 0.936 13 E CA -0.926 55.589 56.400 0.190 0.000 1.114 13 E CB 1.882 31.630 29.700 0.079 0.000 1.555 13 E HN 0.687 nan 8.360 nan 0.000 0.488 14 G N -0.213 108.585 108.800 -0.002 0.000 2.742 14 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 14 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 14 G C -1.204 173.695 174.900 -0.001 0.000 1.436 14 G CA -0.649 44.450 45.100 -0.002 0.000 0.928 14 G HN 0.192 nan 8.290 nan 0.000 0.520 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535