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 2vll_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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 I N -0.344 120.212 120.570 -0.025 0.000 3.079 2 I HA 0.610 4.778 4.170 -0.004 0.000 0.295 2 I C 0.451 176.533 176.117 -0.058 0.000 1.094 2 I CA -0.945 60.327 61.300 -0.047 0.000 1.295 2 I CB 0.657 38.620 38.000 -0.061 0.000 1.443 2 I HN 0.400 nan 8.210 nan 0.000 0.607 3 L N 2.460 123.615 121.223 -0.113 0.000 2.543 3 L HA 0.041 4.379 4.340 -0.004 0.000 0.285 3 L C 1.437 178.221 176.870 -0.144 0.000 1.236 3 L CA 0.499 55.224 54.840 -0.191 0.000 0.871 3 L CB 0.526 42.335 42.059 -0.417 0.000 1.121 3 L HN 0.956 nan 8.230 nan 0.000 0.501 4 G N 2.968 111.748 108.800 -0.033 0.000 3.233 4 G HA2 0.177 4.135 3.960 -0.004 0.000 0.234 4 G HA3 0.177 4.135 3.960 -0.004 0.000 0.234 4 G C -0.169 174.832 174.900 0.168 0.000 1.137 4 G CA -0.111 45.031 45.100 0.070 0.000 0.763 4 G HN 0.481 nan 8.290 nan 0.000 0.549 5 F N -0.210 119.769 119.950 0.049 0.000 2.588 5 F HA 0.813 5.340 4.527 -0.000 0.000 0.314 5 F C -0.654 175.183 175.800 0.063 0.000 1.069 5 F CA -2.176 55.868 58.000 0.073 0.000 0.931 5 F CB 1.552 40.621 39.000 0.115 0.000 1.260 5 F HN 0.048 nan 8.300 nan 0.000 0.465 6 V N 0.149 120.144 119.914 0.135 0.000 3.102 6 V HA 0.937 5.055 4.120 -0.004 0.000 0.312 6 V C -1.403 174.748 176.094 0.096 0.000 1.135 6 V CA -1.403 60.811 62.300 -0.143 0.000 1.022 6 V CB 1.853 33.570 31.823 -0.176 0.000 1.056 6 V HN 1.266 nan 8.190 nan 0.000 0.436 7 F N -0.984 118.999 119.950 0.055 0.000 2.672 7 F HA 0.799 5.324 4.527 -0.003 0.000 0.311 7 F C -0.319 175.502 175.800 0.034 0.000 1.113 7 F CA -0.491 57.551 58.000 0.070 0.000 0.996 7 F CB 0.871 39.939 39.000 0.112 0.000 1.286 7 F HN 0.775 nan 8.300 nan 0.000 0.441 8 T N 0.895 115.559 114.554 0.183 0.000 2.907 8 T HA 0.699 5.047 4.350 -0.004 0.000 0.284 8 T C 0.163 174.955 174.700 0.153 0.000 1.004 8 T CA -0.823 61.334 62.100 0.096 0.000 1.063 8 T CB 1.444 70.347 68.868 0.057 0.000 0.992 8 T HN 0.775 nan 8.240 nan 0.000 0.483 9 L N 0.000 121.283 121.223 0.101 0.000 2.949 9 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 9 L CA 0.000 54.897 54.840 0.095 0.000 0.813 9 L CB 0.000 42.094 42.059 0.059 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502