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 1myu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVPKSDQFVG LM 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 D HA 0.000 4.643 4.640 0.004 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 V N 0.564 120.483 119.914 0.008 0.000 2.999 2 V HA 0.195 4.322 4.120 0.013 0.000 0.307 2 V C -1.196 174.909 176.094 0.018 0.000 1.084 2 V CA -0.934 61.373 62.300 0.012 0.000 1.155 2 V CB -0.538 31.291 31.823 0.009 0.000 0.975 2 V HN 0.034 8.226 8.190 0.005 0.000 0.490 3 P HA 0.149 4.591 4.420 0.037 0.000 0.277 3 P C 0.594 177.930 177.300 0.058 0.000 1.240 3 P CA -0.958 62.167 63.100 0.040 0.000 0.798 3 P CB 0.927 32.652 31.700 0.041 0.000 0.979 4 K N 1.626 122.074 120.400 0.080 0.000 2.280 4 K HA -0.296 4.058 4.320 0.056 0.000 0.202 4 K C 1.752 178.497 176.600 0.243 0.000 1.047 4 K CA 2.840 59.199 56.287 0.119 0.000 0.942 4 K CB -0.912 31.673 32.500 0.140 0.000 0.739 4 K HN 0.436 8.730 8.250 0.073 0.000 0.457 5 S N -1.673 114.148 115.700 0.202 0.000 2.481 5 S HA -0.139 4.546 4.470 0.359 0.000 0.231 5 S C 1.292 175.997 174.600 0.175 0.000 0.996 5 S CA 2.626 60.955 58.200 0.215 0.000 0.942 5 S CB -0.708 62.545 63.200 0.089 0.000 0.768 5 S HN -0.004 8.356 8.310 0.130 0.028 0.520 6 D N 0.770 121.238 120.400 0.114 0.000 2.162 6 D HA -0.120 4.562 4.640 0.070 0.000 0.203 6 D C 1.746 178.082 176.300 0.059 0.000 0.967 6 D CA 3.408 57.451 54.000 0.071 0.000 0.840 6 D CB 0.381 41.205 40.800 0.041 0.000 0.972 6 D HN -0.054 8.188 8.370 0.098 0.187 0.482 7 Q N -1.425 118.397 119.800 0.036 0.000 2.297 7 Q HA -0.199 4.121 4.340 -0.034 0.000 0.204 7 Q C 2.456 178.412 176.000 -0.074 0.000 0.962 7 Q CA 2.603 58.377 55.803 -0.049 0.000 0.879 7 Q CB -0.003 28.661 28.738 -0.123 0.000 0.947 7 Q HN -0.610 7.593 8.270 0.050 0.098 0.462 8 F N -1.534 118.416 119.950 -0.000 0.000 2.219 8 F HA -0.178 4.349 4.527 -0.000 0.000 0.294 8 F C 1.493 177.293 175.800 -0.000 0.000 1.086 8 F CA 3.357 61.357 58.000 -0.000 0.000 1.330 8 F CB 0.429 39.429 39.000 -0.000 0.000 1.047 8 F HN -0.637 7.672 8.300 0.251 0.142 0.495 9 V N -3.745 116.287 119.914 0.197 0.000 2.788 9 V HA -0.075 4.111 4.120 0.110 0.000 0.251 9 V C 1.534 177.668 176.094 0.067 0.000 1.068 9 V CA 2.049 64.415 62.300 0.109 0.000 1.090 9 V CB -1.225 30.645 31.823 0.079 0.000 0.710 9 V HN -0.453 7.855 8.190 0.197 0.000 0.467 10 G N 1.892 110.723 108.800 0.053 0.000 2.491 10 G HA2 -0.321 3.652 3.960 0.022 0.000 0.218 10 G HA3 -0.321 3.645 3.960 0.010 0.000 0.218 10 G C 0.705 175.616 174.900 0.019 0.000 1.180 10 G CA 2.238 47.352 45.100 0.023 0.000 0.774 10 G HN 0.094 8.304 8.290 0.062 0.117 0.562 11 L N -1.942 119.291 121.223 0.018 0.000 2.102 11 L HA 0.117 4.462 4.340 0.007 0.000 0.202 11 L C 1.275 178.164 176.870 0.031 0.000 1.076 11 L CA 0.983 55.831 54.840 0.015 0.000 0.761 11 L CB -0.089 41.970 42.059 -0.000 0.000 0.921 11 L HN -0.630 7.610 8.230 0.017 0.000 0.444 12 M N 0.000 119.633 119.600 0.055 0.000 2.572 12 M HA 0.000 4.510 4.480 0.049 0.000 0.227 12 M CA 0.000 55.334 55.300 0.057 0.000 0.988 12 M CB 0.000 32.651 32.600 0.085 0.000 1.302 12 M HN 0.000 8.335 8.290 0.075 0.000 0.411