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 1qqd_1_C DATA FIRST_RESID 1 DATA SEQUENCE QYDDAVYKL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.065 176.000 0.108 0.000 1.003 1 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 2 Y N 1.864 122.171 120.300 0.013 0.000 2.652 2 Y HA -0.011 4.537 4.550 -0.004 0.000 0.344 2 Y C 0.674 176.586 175.900 0.020 0.000 1.254 2 Y CA 0.781 58.893 58.100 0.019 0.000 1.480 2 Y CB 0.618 39.089 38.460 0.017 0.000 1.345 2 Y HN 0.426 nan 8.280 nan 0.000 0.617 3 D N 3.572 123.699 120.400 -0.455 0.000 2.346 3 D HA -0.035 4.603 4.640 -0.005 0.000 0.260 3 D C -0.038 176.200 176.300 -0.102 0.000 1.252 3 D CA -0.138 53.706 54.000 -0.259 0.000 0.895 3 D CB 0.431 41.043 40.800 -0.313 0.000 1.097 3 D HN 0.635 nan 8.370 nan 0.000 0.489 4 D N 2.006 122.417 120.400 0.019 0.000 2.348 4 D HA 0.104 4.741 4.640 -0.005 0.000 0.248 4 D C -0.031 176.296 176.300 0.045 0.000 1.142 4 D CA -0.337 53.707 54.000 0.074 0.000 0.904 4 D CB -0.109 40.726 40.800 0.058 0.000 0.901 4 D HN 0.243 nan 8.370 nan 0.000 0.523 5 A N 0.609 123.440 122.820 0.019 0.000 2.285 5 A HA 0.502 4.819 4.320 -0.005 0.000 0.310 5 A C -0.017 177.581 177.584 0.025 0.000 1.266 5 A CA -0.813 51.234 52.037 0.018 0.000 0.832 5 A CB 1.001 20.007 19.000 0.010 0.000 1.163 5 A HN 0.090 nan 8.150 nan 0.000 0.499 6 V N 3.179 123.098 119.914 0.008 0.000 2.901 6 V HA 0.082 4.199 4.120 -0.005 0.000 0.307 6 V C 0.111 176.195 176.094 -0.017 0.000 1.084 6 V CA 0.552 62.822 62.300 -0.050 0.000 1.184 6 V CB -0.225 31.550 31.823 -0.080 0.000 0.941 6 V HN 0.797 nan 8.190 nan 0.000 0.493 7 Y N 2.238 122.552 120.300 0.023 0.000 2.387 7 Y HA 0.811 5.360 4.550 -0.001 0.000 0.330 7 Y C -0.307 175.602 175.900 0.015 0.000 1.133 7 Y CA -1.853 56.253 58.100 0.010 0.000 1.152 7 Y CB 0.975 39.437 38.460 0.003 0.000 1.215 7 Y HN 0.504 nan 8.280 nan 0.000 0.466 8 K N 4.579 125.117 120.400 0.229 0.000 2.507 8 K HA 0.532 4.850 4.320 -0.005 0.000 0.251 8 K C -1.181 175.511 176.600 0.154 0.000 0.943 8 K CA -0.594 55.783 56.287 0.150 0.000 0.794 8 K CB 2.377 34.914 32.500 0.062 0.000 1.188 8 K HN 0.683 nan 8.250 nan 0.000 0.428 9 L N 0.000 121.311 121.223 0.147 0.000 2.949 9 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 9 L CA 0.000 54.895 54.840 0.092 0.000 0.813 9 L CB 0.000 42.112 42.059 0.089 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502