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 1om2_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPRLSRLLSY A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 2 P HA 0.077 4.491 4.420 -0.010 0.000 0.232 2 P C -1.321 175.972 177.300 -0.011 0.000 1.738 2 P CA -0.177 62.917 63.100 -0.010 0.000 0.948 2 P CB -0.827 30.869 31.700 -0.007 0.000 1.943 3 R N 0.899 121.391 120.500 -0.014 0.000 2.985 3 R HA 0.187 4.519 4.340 -0.014 0.000 0.259 3 R C -0.578 175.708 176.300 -0.023 0.000 1.815 3 R CA 0.072 56.163 56.100 -0.016 0.000 1.278 3 R CB 0.412 30.704 30.300 -0.014 0.000 1.403 3 R HN -0.199 7.988 8.270 -0.016 0.074 0.534 4 L N 1.807 123.015 121.223 -0.025 0.000 2.633 4 L HA -0.084 4.233 4.340 -0.039 0.000 0.235 4 L C 0.719 177.559 176.870 -0.051 0.000 1.163 4 L CA 0.487 55.305 54.840 -0.036 0.000 0.859 4 L CB 0.144 42.184 42.059 -0.030 0.000 0.973 4 L HN 0.177 8.395 8.230 -0.020 0.000 0.451 5 S N -1.611 114.064 115.700 -0.042 0.000 3.544 5 S HA -0.043 4.390 4.470 -0.060 0.000 0.227 5 S C -0.513 174.050 174.600 -0.063 0.000 1.387 5 S CA 0.337 58.508 58.200 -0.048 0.000 1.182 5 S CB -1.297 61.890 63.200 -0.023 0.000 1.243 5 S HN -0.034 8.173 8.310 -0.030 0.085 0.467 6 R N 2.853 123.299 120.500 -0.089 0.000 2.039 6 R HA -0.007 4.293 4.340 -0.066 0.000 0.218 6 R C 1.849 178.055 176.300 -0.157 0.000 1.220 6 R CA 1.619 57.663 56.100 -0.093 0.000 0.993 6 R CB 0.384 30.636 30.300 -0.079 0.000 0.881 6 R HN 0.126 8.242 8.270 -0.097 0.096 0.450 7 L N -1.042 120.031 121.223 -0.250 0.000 2.079 7 L HA -0.143 3.948 4.340 -0.415 0.000 0.210 7 L C 1.878 178.270 176.870 -0.797 0.000 1.081 7 L CA 2.878 57.417 54.840 -0.501 0.000 0.752 7 L CB -1.725 40.019 42.059 -0.524 0.000 0.896 7 L HN 0.155 8.262 8.230 -0.205 0.000 0.433 8 L N -1.891 119.061 121.223 -0.451 0.000 2.450 8 L HA -0.204 4.030 4.340 -0.177 0.000 0.224 8 L C 2.640 179.554 176.870 0.072 0.000 1.149 8 L CA 1.163 55.904 54.840 -0.165 0.000 0.816 8 L CB -2.366 39.681 42.059 -0.020 0.000 0.932 8 L HN 0.052 8.084 8.230 -0.302 0.017 0.449 9 S N 1.011 116.709 115.700 -0.003 0.000 2.469 9 S HA -0.227 4.284 4.470 0.069 0.000 0.238 9 S C 1.495 176.201 174.600 0.176 0.000 0.998 9 S CA 2.716 60.957 58.200 0.068 0.000 0.957 9 S CB -0.123 63.089 63.200 0.019 0.000 0.764 9 S HN -0.266 7.819 8.310 -0.102 0.164 0.514 10 Y N -1.372 118.928 120.300 -0.000 0.000 2.632 10 Y HA 0.097 4.647 4.550 -0.000 0.000 0.301 10 Y C -1.240 174.660 175.900 -0.000 0.000 1.172 10 Y CA -1.391 56.709 58.100 -0.000 0.000 1.328 10 Y CB -0.662 37.798 38.460 -0.000 0.000 1.016 10 Y HN -0.216 8.031 8.280 0.230 0.172 0.529 11 A N 0.000 122.979 122.820 0.265 0.000 0.000 11 A HA 0.000 4.298 4.320 -0.037 0.000 0.000 11 A CA 0.000 52.057 52.037 0.033 0.000 0.000 11 A CB 0.000 18.899 19.000 -0.168 0.000 0.000 11 A HN 0.000 8.327 8.150 0.407 0.067 0.000