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 1f96_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKDTGIQVDR DLDGKSHK 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 3.910 124.310 120.400 -0.000 0.000 2.234 2 K HA 0.149 4.469 4.320 -0.000 0.000 0.282 2 K C -0.468 176.132 176.600 -0.000 0.000 1.039 2 K CA -0.278 56.009 56.287 -0.000 0.000 0.928 2 K CB 0.443 32.943 32.500 -0.000 0.000 1.039 2 K HN 0.082 8.332 8.250 -0.000 0.000 0.470 3 D N 2.948 123.347 120.400 -0.000 0.000 2.325 3 D HA -0.079 4.561 4.640 0.000 0.000 0.251 3 D C -0.053 176.247 176.300 -0.000 0.000 1.196 3 D CA -0.236 53.764 54.000 -0.000 0.000 0.866 3 D CB 0.604 41.404 40.800 -0.000 0.000 1.101 3 D HN 0.120 8.490 8.370 -0.000 0.000 0.476 4 T N 2.369 116.923 114.554 -0.000 0.000 2.907 4 T HA 0.039 4.388 4.350 -0.000 0.000 0.298 4 T C 0.233 174.933 174.700 -0.000 0.000 1.017 4 T CA 0.391 62.490 62.100 -0.000 0.000 1.118 4 T CB 0.864 69.732 68.868 -0.000 0.000 0.948 4 T HN 0.114 8.354 8.240 -0.000 0.000 0.531 5 G N 4.663 113.463 108.800 -0.000 0.000 2.662 5 G HA2 0.354 4.314 3.960 -0.000 0.000 0.302 5 G HA3 0.354 4.314 3.960 -0.001 0.000 0.302 5 G C -1.931 172.968 174.900 -0.001 0.000 1.389 5 G CA -0.037 45.063 45.100 -0.000 0.000 0.998 5 G HN 0.073 8.363 8.290 -0.000 0.000 0.502 6 I N -2.198 118.372 120.570 -0.001 0.000 3.229 6 I HA 0.404 4.573 4.170 -0.001 0.000 0.313 6 I C -2.088 174.029 176.117 -0.001 0.000 1.317 6 I CA -0.951 60.349 61.300 -0.001 0.000 0.940 6 I CB 2.611 40.610 38.000 -0.001 0.000 1.315 6 I HN -0.234 7.976 8.210 -0.001 0.000 0.484 7 Q N 2.380 122.179 119.800 -0.002 0.000 3.966 7 Q HA 0.331 4.671 4.340 -0.002 0.000 0.198 7 Q C -2.270 173.729 176.000 -0.003 0.000 0.872 7 Q CA -0.610 55.192 55.803 -0.002 0.000 0.767 7 Q CB 1.783 30.520 28.738 -0.002 0.000 1.516 7 Q HN 0.437 8.705 8.270 -0.002 0.000 0.434 8 V N 4.048 123.960 119.914 -0.003 0.000 2.740 8 V HA -0.006 4.111 4.120 -0.005 0.000 0.303 8 V C -0.877 175.214 176.094 -0.006 0.000 1.054 8 V CA 1.613 63.910 62.300 -0.004 0.000 1.106 8 V CB 1.303 33.124 31.823 -0.004 0.000 0.957 8 V HN 0.314 8.503 8.190 -0.002 0.000 0.486 9 D N 1.166 121.561 120.400 -0.009 0.000 4.198 9 D HA -0.067 4.566 4.640 -0.012 0.000 0.248 9 D C -1.157 175.134 176.300 -0.016 0.000 1.482 9 D CA -0.477 53.517 54.000 -0.012 0.000 0.784 9 D CB 0.235 41.029 40.800 -0.010 0.000 1.375 9 D HN -0.121 8.243 8.370 -0.009 0.000 0.821 10 R N 0.383 120.873 120.500 -0.017 0.000 2.489 10 R HA -0.077 4.252 4.340 -0.018 0.000 0.287 10 R C 0.770 177.051 176.300 -0.031 0.000 1.053 10 R CA 0.314 56.402 56.100 -0.020 0.000 1.036 10 R CB 0.417 30.707 30.300 -0.017 0.000 0.966 10 R HN -0.304 7.957 8.270 -0.014 0.000 0.432 11 D N 5.146 125.526 120.400 -0.033 0.000 3.038 11 D HA 0.069 4.673 4.640 -0.059 0.000 0.243 11 D C -0.004 176.265 176.300 -0.050 0.000 1.245 11 D CA 0.274 54.246 54.000 -0.047 0.000 0.871 11 D CB -1.259 39.518 40.800 -0.039 0.000 1.089 11 D HN 0.402 8.757 8.370 -0.026 0.000 0.464 12 L N 0.412 121.607 121.223 -0.048 0.000 2.803 12 L HA -0.124 4.196 4.340 -0.034 0.000 0.241 12 L C -0.211 176.624 176.870 -0.058 0.000 1.404 12 L CA -0.350 54.465 54.840 -0.041 0.000 1.211 12 L CB -1.798 40.245 42.059 -0.028 0.000 1.585 12 L HN -0.514 7.591 8.230 -0.045 0.098 0.430 13 D N 0.600 120.951 120.400 -0.082 0.000 2.084 13 D HA -0.214 4.332 4.640 -0.157 0.000 0.196 13 D C 0.443 176.712 176.300 -0.052 0.000 0.985 13 D CA 2.144 56.077 54.000 -0.113 0.000 0.826 13 D CB 1.187 41.900 40.800 -0.146 0.000 0.978 13 D HN -0.069 8.154 8.370 -0.076 0.101 0.456 14 G N -0.855 107.924 108.800 -0.034 0.000 2.594 14 G HA2 -0.456 3.497 3.960 -0.012 0.000 0.297 14 G HA3 -0.456 3.498 3.960 -0.010 0.000 0.297 14 G C -0.060 174.839 174.900 -0.000 0.000 1.273 14 G CA 0.806 45.898 45.100 -0.013 0.000 0.974 14 G HN -0.024 8.243 8.290 -0.039 0.000 0.552 15 K N 0.312 120.716 120.400 0.008 0.000 2.031 15 K HA -0.185 4.146 4.320 0.018 0.000 0.205 15 K C 1.096 177.717 176.600 0.035 0.000 1.049 15 K CA 0.998 57.296 56.287 0.018 0.000 0.939 15 K CB -0.174 32.335 32.500 0.015 0.000 0.717 15 K HN 0.029 8.283 8.250 0.005 0.000 0.438 16 S N 0.102 115.824 115.700 0.037 0.000 2.106 16 S HA -0.140 4.367 4.470 0.063 0.000 0.185 16 S C -0.749 173.927 174.600 0.125 0.000 1.399 16 S CA 1.633 59.871 58.200 0.064 0.000 1.494 16 S CB 0.802 64.032 63.200 0.050 0.000 0.576 16 S HN -0.187 8.138 8.310 0.024 0.000 0.391 17 H N 1.251 120.321 119.070 -0.000 0.000 3.153 17 H HA 0.108 4.914 4.556 -0.000 -0.249 0.323 17 H C -0.878 174.450 175.328 -0.000 0.000 1.096 17 H CA -0.119 55.929 56.048 -0.000 0.000 1.385 17 H CB 1.691 31.453 29.762 -0.000 0.000 2.027 17 H HN -0.172 8.183 8.280 0.125 0.000 0.499 18 K N 0.000 120.325 120.400 -0.125 0.000 0.000 18 K HA 0.000 4.341 4.320 0.034 0.000 0.000 18 K CA 0.000 56.291 56.287 0.006 0.000 0.000 18 K CB 0.000 32.441 32.500 -0.099 0.000 0.000 18 K HN 0.000 7.969 8.250 -0.468 0.000 0.000