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 1bqh_1_C DATA FIRST_RESID 1 DATA SEQUENCE RGYVYQGL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.337 176.300 0.062 0.000 0.893 1 R CA 0.000 56.123 56.100 0.038 0.000 0.921 1 R CB 0.000 30.319 30.300 0.032 0.000 0.687 2 G N 0.514 109.355 108.800 0.070 0.000 2.163 2 G HA2 0.052 4.012 3.960 -0.000 0.000 0.239 2 G HA3 0.052 4.012 3.960 -0.000 0.000 0.239 2 G C -0.997 173.975 174.900 0.120 0.000 1.148 2 G CA 0.415 45.576 45.100 0.101 0.000 0.880 2 G HN 0.407 nan 8.290 nan 0.000 0.466 3 Y N 2.367 122.633 120.300 -0.055 0.000 2.376 3 Y HA 0.465 5.015 4.550 0.000 0.000 0.325 3 Y C 0.101 175.859 175.900 -0.238 0.000 1.199 3 Y CA -1.239 56.730 58.100 -0.218 0.000 1.206 3 Y CB 2.040 40.232 38.460 -0.446 0.000 1.229 3 Y HN 0.501 nan 8.280 nan 0.000 0.480 4 V N 7.837 127.206 119.914 -0.909 0.000 2.318 4 V HA 0.328 4.447 4.120 -0.000 0.000 0.271 4 V C -1.318 174.204 176.094 -0.954 0.000 1.030 4 V CA -0.436 61.479 62.300 -0.641 0.000 0.844 4 V CB -0.870 30.696 31.823 -0.428 0.000 1.015 4 V HN 0.696 nan 8.190 nan 0.000 0.460 5 Y N 4.253 124.355 120.300 -0.330 0.000 2.379 5 Y HA 0.417 4.967 4.550 -0.000 0.000 0.337 5 Y C 0.647 176.480 175.900 -0.113 0.000 1.238 5 Y CA 0.313 58.326 58.100 -0.144 0.000 1.405 5 Y CB 0.710 39.179 38.460 0.015 0.000 1.310 5 Y HN 0.677 nan 8.280 nan 0.000 0.569 6 Q N 0.951 120.819 119.800 0.112 0.000 2.222 6 Q HA 0.499 4.839 4.340 -0.000 0.000 0.252 6 Q C -0.047 176.006 176.000 0.088 0.000 0.926 6 Q CA -0.480 55.362 55.803 0.066 0.000 0.899 6 Q CB 1.402 30.180 28.738 0.067 0.000 1.250 6 Q HN 0.841 nan 8.270 nan 0.000 0.441 7 G N 2.887 111.717 108.800 0.050 0.000 2.491 7 G HA2 0.346 4.306 3.960 -0.000 0.000 0.242 7 G HA3 0.346 4.306 3.960 -0.000 0.000 0.242 7 G C -0.514 174.411 174.900 0.042 0.000 1.266 7 G CA -0.438 44.687 45.100 0.041 0.000 0.844 7 G HN 0.618 nan 8.290 nan 0.000 0.571 8 L N 0.000 121.244 121.223 0.035 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.859 54.840 0.031 0.000 0.813 8 L CB 0.000 42.075 42.059 0.026 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502