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 2vlk_1_C DATA FIRST_RESID 1 DATA SEQUENCE GILGFVFTL 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 I N 0.139 120.691 120.570 -0.030 0.000 2.886 2 I HA 0.645 4.815 4.170 0.000 0.000 0.299 2 I C 0.490 176.562 176.117 -0.076 0.000 1.044 2 I CA -1.035 60.232 61.300 -0.055 0.000 1.310 2 I CB 0.790 38.753 38.000 -0.062 0.000 1.441 2 I HN 0.379 nan 8.210 nan 0.000 0.578 3 L N 2.761 123.900 121.223 -0.140 0.000 2.573 3 L HA 0.011 4.351 4.340 0.000 0.000 0.290 3 L C 1.522 178.291 176.870 -0.167 0.000 1.247 3 L CA 0.545 55.234 54.840 -0.252 0.000 0.876 3 L CB 0.355 42.122 42.059 -0.487 0.000 1.123 3 L HN 0.968 nan 8.230 nan 0.000 0.505 4 G N 2.807 111.569 108.800 -0.064 0.000 3.088 4 G HA2 0.127 4.087 3.960 0.000 0.000 0.217 4 G HA3 0.127 4.087 3.960 0.000 0.000 0.217 4 G C -0.047 174.958 174.900 0.173 0.000 1.159 4 G CA -0.134 45.008 45.100 0.070 0.000 0.760 4 G HN 0.483 nan 8.290 nan 0.000 0.550 5 F N 0.221 120.216 119.950 0.075 0.000 2.532 5 F HA 0.786 5.313 4.527 0.000 0.000 0.321 5 F C -0.561 175.329 175.800 0.151 0.000 1.089 5 F CA -2.351 55.715 58.000 0.110 0.000 0.926 5 F CB 1.597 40.673 39.000 0.125 0.000 1.168 5 F HN 0.020 nan 8.300 nan 0.000 0.459 6 V N 0.825 120.879 119.914 0.233 0.000 3.040 6 V HA 0.928 5.048 4.120 0.000 0.000 0.312 6 V C -1.334 174.891 176.094 0.217 0.000 1.115 6 V CA -1.352 60.957 62.300 0.015 0.000 0.998 6 V CB 1.783 33.546 31.823 -0.099 0.000 1.042 6 V HN 1.146 nan 8.190 nan 0.000 0.433 7 F N -0.469 119.516 119.950 0.058 0.000 2.665 7 F HA 0.849 5.376 4.527 0.000 0.000 0.308 7 F C -0.205 175.617 175.800 0.036 0.000 1.112 7 F CA -0.445 57.595 58.000 0.066 0.000 0.972 7 F CB 1.094 40.155 39.000 0.102 0.000 1.295 7 F HN 0.792 nan 8.300 nan 0.000 0.440 8 T N 0.554 115.213 114.554 0.174 0.000 2.934 8 T HA 0.702 5.052 4.350 0.000 0.000 0.283 8 T C 0.170 174.950 174.700 0.134 0.000 1.005 8 T CA -0.874 61.269 62.100 0.072 0.000 1.041 8 T CB 1.329 70.228 68.868 0.053 0.000 1.042 8 T HN 0.759 nan 8.240 nan 0.000 0.505 9 L N 0.000 121.266 121.223 0.072 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.887 54.840 0.079 0.000 0.813 9 L CB 0.000 42.084 42.059 0.042 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502