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 2v1s_1_I DATA FIRST_RESID 14 DATA SEQUENCE RLSRLLSYAG 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.302 176.300 0.004 0.000 0.893 14 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 14 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 15 L N 1.933 123.160 121.223 0.008 0.000 2.093 15 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 15 L C 1.978 178.860 176.870 0.020 0.000 1.085 15 L CA 1.964 56.812 54.840 0.014 0.000 0.755 15 L CB -0.219 41.847 42.059 0.011 0.000 0.904 15 L HN 0.192 nan 8.230 nan 0.000 0.435 16 S N -0.342 115.368 115.700 0.017 0.000 2.356 16 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 16 S C 1.967 176.585 174.600 0.031 0.000 1.032 16 S CA 1.145 59.358 58.200 0.021 0.000 1.005 16 S CB -0.220 62.989 63.200 0.015 0.000 0.867 16 S HN 0.380 nan 8.310 nan 0.000 0.449 17 R N 0.412 120.927 120.500 0.025 0.000 2.083 17 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 17 R C 2.067 178.404 176.300 0.061 0.000 1.137 17 R CA 1.098 57.216 56.100 0.030 0.000 0.951 17 R CB -0.546 29.752 30.300 -0.004 0.000 0.851 17 R HN 0.237 nan 8.270 nan 0.000 0.434 18 L N 0.616 121.868 121.223 0.047 0.000 2.056 18 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 18 L C 2.219 179.148 176.870 0.098 0.000 1.078 18 L CA 1.503 56.388 54.840 0.076 0.000 0.749 18 L CB -0.631 41.454 42.059 0.043 0.000 0.901 18 L HN 0.182 nan 8.230 nan 0.000 0.433 19 L N -1.600 119.661 121.223 0.064 0.000 2.056 19 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 19 L C 2.471 179.376 176.870 0.057 0.000 1.078 19 L CA 1.020 55.891 54.840 0.051 0.000 0.749 19 L CB -0.395 41.683 42.059 0.032 0.000 0.901 19 L HN 0.207 nan 8.230 nan 0.000 0.433 20 S N -1.204 114.538 115.700 0.069 0.000 2.400 20 S HA -0.246 4.224 4.470 -0.000 0.000 0.232 20 S C 1.721 176.379 174.600 0.098 0.000 1.025 20 S CA 1.382 59.624 58.200 0.070 0.000 0.993 20 S CB -0.307 62.937 63.200 0.073 0.000 0.808 20 S HN 0.428 nan 8.310 nan 0.000 0.478 21 Y N 1.776 122.076 120.300 -0.000 0.000 2.503 21 Y HA 0.498 5.048 4.550 -0.000 0.000 0.278 21 Y C 1.039 176.939 175.900 -0.000 0.000 1.111 21 Y CA -0.253 57.847 58.100 -0.000 0.000 1.270 21 Y CB -0.337 38.123 38.460 -0.000 0.000 1.063 21 Y HN 0.173 nan 8.280 nan 0.000 0.548 22 A N 1.098 123.953 122.820 0.058 0.000 2.498 22 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 22 A C 1.108 178.641 177.584 -0.086 0.000 1.068 22 A CA 0.503 52.541 52.037 0.002 0.000 0.766 22 A CB -1.112 17.908 19.000 0.034 0.000 1.003 22 A HN 0.996 nan 8.150 nan 0.000 0.497 23 G N 0.000 108.742 108.800 -0.097 0.000 5.446 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925