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 1vit_1_M DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 0.000 174.995 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.743 27.740 0.006 0.000 2.134 2 G N 1.468 110.274 108.800 0.010 0.000 2.179 2 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 2 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 2 G C -0.285 174.624 174.900 0.014 0.000 0.977 2 G CA 0.501 45.605 45.100 0.007 0.000 0.641 2 G HN 1.347 nan 8.290 nan 0.000 0.533 3 L N 2.765 124.002 121.223 0.023 0.000 2.321 3 L HA 0.387 4.727 4.340 0.000 0.000 0.272 3 L C 1.128 178.030 176.870 0.054 0.000 1.050 3 L CA -1.073 53.788 54.840 0.036 0.000 0.893 3 L CB 0.638 42.715 42.059 0.030 0.000 1.272 3 L HN 0.280 nan 8.230 nan 0.000 0.435 4 R N 2.240 122.788 120.500 0.081 0.000 2.449 4 R HA 0.168 4.508 4.340 0.000 0.000 0.296 4 R C -2.297 174.080 176.300 0.128 0.000 1.047 4 R CA -1.471 54.702 56.100 0.122 0.000 1.018 4 R CB 0.296 30.708 30.300 0.187 0.000 0.962 4 R HN 0.196 nan 8.270 nan 0.000 0.428 5 P HA -0.083 nan 4.420 nan 0.000 0.226 5 P C 0.880 178.180 177.300 -0.000 0.000 1.146 5 P CA 0.612 63.735 63.100 0.038 0.000 0.773 5 P CB 0.223 31.937 31.700 0.023 0.000 0.772 6 L N -3.472 117.752 121.223 0.001 0.000 2.616 6 L HA 0.242 4.582 4.340 0.000 0.000 0.229 6 L C 0.970 177.549 176.870 -0.485 0.000 1.110 6 L CA 1.023 55.731 54.840 -0.219 0.000 0.884 6 L CB -0.471 41.446 42.059 -0.237 0.000 1.115 6 L HN -0.011 nan 8.230 nan 0.000 0.481 7 F N -0.990 118.960 119.950 -0.000 0.000 1.885 7 F HA 0.131 4.658 4.527 -0.000 0.000 0.228 7 F C 2.158 177.958 175.800 -0.000 0.000 1.217 7 F CA -0.313 57.687 58.000 -0.000 0.000 1.307 7 F CB -0.005 38.995 39.000 -0.000 0.000 1.822 7 F HN -0.232 nan 8.300 nan 0.000 0.336 8 E N 1.834 122.170 120.200 0.227 0.000 2.038 8 E HA -0.168 4.182 4.350 0.000 0.000 0.195 8 E C 0.956 177.599 176.600 0.072 0.000 1.000 8 E CA 1.362 57.831 56.400 0.115 0.000 0.803 8 E CB -0.787 28.963 29.700 0.083 0.000 0.750 8 E HN 0.441 nan 8.360 nan 0.000 0.448 9 K N 1.151 121.587 120.400 0.061 0.000 3.165 9 K HA 0.252 4.572 4.320 0.000 0.000 0.259 9 K C 0.691 177.300 176.600 0.014 0.000 1.282 9 K CA 0.096 56.403 56.287 0.032 0.000 1.259 9 K CB 0.424 32.939 32.500 0.025 0.000 1.546 9 K HN -0.059 nan 8.250 nan 0.000 0.384 10 K N 0.840 121.248 120.400 0.013 0.000 2.582 10 K HA -0.013 4.307 4.320 0.000 0.000 0.191 10 K C -0.439 176.158 176.600 -0.004 0.000 1.593 10 K CA 0.043 56.321 56.287 -0.015 0.000 1.040 10 K CB 0.464 32.928 32.500 -0.060 0.000 1.374 10 K HN 0.324 nan 8.250 nan 0.000 0.608 11 Q N -0.070 119.743 119.800 0.022 0.000 2.481 11 Q HA -0.165 4.175 4.340 0.000 0.000 0.258 11 Q C -0.825 175.199 176.000 0.040 0.000 0.961 11 Q CA 0.948 56.769 55.803 0.029 0.000 1.121 11 Q CB -1.766 26.981 28.738 0.015 0.000 1.503 11 Q HN 0.090 nan 8.270 nan 0.000 0.544 12 V N 0.561 120.509 119.914 0.057 0.000 2.547 12 V HA 0.314 4.434 4.120 0.000 0.000 0.299 12 V C 0.449 176.691 176.094 0.247 0.000 1.040 12 V CA -0.372 61.979 62.300 0.085 0.000 0.913 12 V CB 1.968 33.762 31.823 -0.048 0.000 0.992 12 V HN 0.204 nan 8.190 nan 0.000 0.449 13 Q N 1.785 121.728 119.800 0.239 0.000 2.823 13 Q HA 0.530 4.870 4.340 0.000 0.000 0.230 13 Q C 0.854 177.026 176.000 0.287 0.000 1.026 13 Q CA -0.093 55.840 55.803 0.215 0.000 0.940 13 Q CB 1.630 30.427 28.738 0.098 0.000 1.382 13 Q HN 0.872 nan 8.270 nan 0.000 0.502 14 G N 0.101 108.900 108.800 -0.003 0.000 3.609 14 G HA2 0.281 4.241 3.960 0.000 0.000 0.280 14 G HA3 0.281 4.241 3.960 0.000 0.000 0.280 14 G C -0.085 174.813 174.900 -0.003 0.000 1.155 14 G CA 0.176 45.274 45.100 -0.003 0.000 0.876 14 G HN 0.298 nan 8.290 nan 0.000 0.535 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535