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 2g6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE RccHPQcGMV EEcRK 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 4.304 4.340 -0.061 0.000 0.208 1 R C 0.000 176.221 176.300 -0.132 0.000 0.893 1 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 1 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 2 c N 4.303 122.823 118.600 -0.134 0.000 2.116 2 c HA 0.401 4.745 4.570 -0.375 0.000 0.367 2 c C -0.349 173.626 174.090 -0.191 0.000 1.039 2 c CA -1.313 54.885 56.329 -0.219 0.000 1.465 2 c CB -1.133 41.304 42.510 -0.121 0.000 1.783 2 c HN 0.097 8.273 8.230 -0.090 0.000 0.470 3 c N 6.130 124.579 118.600 -0.251 0.000 2.435 3 c HA 0.330 4.863 4.570 -0.061 0.000 0.326 3 c C -0.546 173.532 174.090 -0.020 0.000 1.328 3 c CA -2.774 53.490 56.329 -0.107 0.000 1.741 3 c CB -1.343 41.126 42.510 -0.069 0.000 1.998 3 c HN 0.161 8.173 8.230 -0.364 0.000 0.585 4 H N 2.445 121.515 119.070 -0.000 0.000 2.582 4 H HA 0.116 4.672 4.556 -0.000 0.000 0.345 4 H C -1.322 174.006 175.328 -0.000 0.000 1.104 4 H CA -2.352 53.696 56.048 -0.000 0.000 1.390 4 H CB 0.835 30.597 29.762 -0.000 0.000 1.461 4 H HN -0.795 7.288 8.280 -0.158 0.102 0.551 5 P HA -0.260 4.191 4.420 0.052 0.000 0.220 5 P C 0.463 177.796 177.300 0.055 0.000 1.144 5 P CA 2.266 65.404 63.100 0.064 0.000 0.800 5 P CB 0.281 32.003 31.700 0.036 0.000 0.772 6 Q N -2.787 117.056 119.800 0.072 0.000 2.123 6 Q HA -0.169 4.190 4.340 0.032 0.000 0.199 6 Q C 1.243 177.275 176.000 0.053 0.000 0.966 6 Q CA 2.448 58.283 55.803 0.052 0.000 0.845 6 Q CB -0.349 28.419 28.738 0.050 0.000 0.907 6 Q HN -0.051 8.233 8.270 0.103 0.047 0.439 7 c N -2.473 116.170 118.600 0.072 0.000 2.467 7 c HA 0.005 4.596 4.570 0.035 0.000 0.279 7 c C 0.713 174.818 174.090 0.026 0.000 1.347 7 c CA 0.952 57.306 56.329 0.042 0.000 1.748 7 c CB 0.676 43.203 42.510 0.028 0.000 1.977 7 c HN -0.230 7.959 8.230 0.112 0.109 0.501 8 G N -0.807 108.011 108.800 0.030 0.000 2.245 8 G HA2 -0.271 3.701 3.960 0.020 0.000 0.130 8 G HA3 -0.271 3.697 3.960 0.014 0.000 0.130 8 G C -1.218 173.691 174.900 0.015 0.000 1.040 8 G CA -0.348 44.764 45.100 0.019 0.000 0.713 8 G HN -0.391 7.817 8.290 0.044 0.108 0.488 9 M N -0.153 119.459 119.600 0.021 0.000 2.760 9 M HA 0.021 4.504 4.480 0.004 0.000 0.314 9 M C 0.110 176.418 176.300 0.013 0.000 1.582 9 M CA 0.325 55.633 55.300 0.013 0.000 1.484 9 M CB -1.532 31.080 32.600 0.021 0.000 1.621 9 M HN -0.822 7.488 8.290 0.034 0.000 0.470 10 V N -2.538 117.380 119.914 0.007 0.000 2.568 10 V HA -0.280 3.845 4.120 0.008 0.000 0.253 10 V C -0.136 175.962 176.094 0.006 0.000 1.072 10 V CA 1.710 64.013 62.300 0.006 0.000 1.084 10 V CB -0.088 31.737 31.823 0.004 0.000 0.676 10 V HN -0.348 7.844 8.190 0.005 0.000 0.469 11 E N -1.502 118.701 120.200 0.005 0.000 2.171 11 E HA 0.092 4.446 4.350 0.005 0.000 0.271 11 E C -1.080 175.525 176.600 0.008 0.000 0.916 11 E CA -1.916 54.487 56.400 0.005 0.000 0.774 11 E CB 0.755 30.456 29.700 0.002 0.000 1.128 11 E HN -0.680 7.653 8.360 0.004 0.029 0.403 12 E N 2.839 123.045 120.200 0.010 0.000 2.493 12 E HA -0.225 4.136 4.350 0.019 0.000 0.255 12 E C -0.040 176.568 176.600 0.013 0.000 0.999 12 E CA -0.018 56.391 56.400 0.014 0.000 0.934 12 E CB 0.616 30.323 29.700 0.012 0.000 0.940 12 E HN 0.149 8.514 8.360 0.008 0.000 0.473 13 c N 4.749 123.361 118.600 0.019 0.000 2.741 13 c HA -0.088 4.485 4.570 0.006 0.000 0.403 13 c C 1.931 176.029 174.090 0.014 0.000 1.282 13 c CA 0.390 56.728 56.329 0.015 0.000 2.053 13 c CB 0.588 43.113 42.510 0.025 0.000 2.731 13 c HN 0.444 8.690 8.230 0.027 0.000 0.680 14 R N 3.828 124.334 120.500 0.009 0.000 2.092 14 R HA -0.179 4.166 4.340 0.007 0.000 0.231 14 R C 0.073 176.380 176.300 0.012 0.000 1.119 14 R CA 0.886 56.990 56.100 0.008 0.000 0.970 14 R CB -0.058 30.244 30.300 0.004 0.000 0.864 14 R HN 0.361 8.634 8.270 0.005 0.000 0.440 15 K N 0.000 120.410 120.400 0.016 0.000 2.780 15 K HA 0.000 4.330 4.320 0.016 0.000 0.191 15 K CA 0.000 56.299 56.287 0.021 0.000 0.838 15 K CB 0.000 32.514 32.500 0.023 0.000 1.064 15 K HN 0.000 8.259 8.250 0.015 0.000 0.543