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 1tet_1_P DATA FIRST_RESID 3 DATA SEQUENCE VPGSQHIDSQ KK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.112 176.094 0.030 0.000 1.182 3 V CA 0.000 62.320 62.300 0.034 0.000 1.235 3 V CB 0.000 31.855 31.823 0.053 0.000 1.184 4 P HA 0.316 nan 4.420 nan 0.000 0.264 4 P C 0.888 178.200 177.300 0.020 0.000 1.183 4 P CA 1.657 64.767 63.100 0.017 0.000 0.763 4 P CB 0.493 32.199 31.700 0.011 0.000 0.807 5 G N 1.773 110.586 108.800 0.020 0.000 2.246 5 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 5 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 5 G C 0.623 175.545 174.900 0.037 0.000 1.055 5 G CA 0.435 45.548 45.100 0.023 0.000 0.851 5 G HN 0.697 nan 8.290 nan 0.000 0.500 6 S N -1.625 114.108 115.700 0.055 0.000 2.612 6 S HA 0.190 4.660 4.470 -0.000 0.000 0.278 6 S C 1.338 176.039 174.600 0.169 0.000 1.082 6 S CA 1.421 59.685 58.200 0.107 0.000 1.185 6 S CB -0.030 63.236 63.200 0.111 0.000 1.077 6 S HN 0.906 nan 8.310 nan 0.000 0.585 7 Q N -0.173 119.671 119.800 0.073 0.000 2.264 7 Q HA -0.220 4.120 4.340 -0.000 0.000 0.207 7 Q C -0.770 175.126 176.000 -0.173 0.000 0.702 7 Q CA 1.723 57.510 55.803 -0.027 0.000 1.411 7 Q CB -1.466 27.238 28.738 -0.057 0.000 1.717 7 Q HN 0.757 nan 8.270 nan 0.000 0.683 8 H N -1.130 117.940 119.070 -0.000 0.000 2.544 8 H HA 0.549 5.105 4.556 -0.000 0.000 0.342 8 H C 0.180 175.508 175.328 -0.000 0.000 1.185 8 H CA -0.614 55.434 56.048 -0.000 0.000 1.264 8 H CB 0.890 30.652 29.762 -0.000 0.000 1.607 8 H HN -0.014 nan 8.280 nan 0.000 0.550 9 I N 0.772 121.391 120.570 0.082 0.000 2.707 9 I HA 0.300 4.470 4.170 -0.000 0.000 0.309 9 I C -0.296 175.855 176.117 0.057 0.000 1.001 9 I CA -0.329 60.996 61.300 0.043 0.000 1.129 9 I CB 1.820 39.825 38.000 0.010 0.000 1.308 9 I HN 0.639 nan 8.210 nan 0.000 0.466 10 D N 0.905 121.326 120.400 0.035 0.000 2.623 10 D HA 0.325 4.965 4.640 -0.000 0.000 0.241 10 D C -1.014 175.297 176.300 0.018 0.000 1.241 10 D CA -0.151 53.866 54.000 0.029 0.000 0.788 10 D CB 2.101 42.918 40.800 0.028 0.000 1.413 10 D HN 0.501 nan 8.370 nan 0.000 0.429 11 S N 0.538 116.247 115.700 0.014 0.000 2.646 11 S HA 0.566 5.035 4.470 -0.000 0.000 0.276 11 S C 0.308 174.913 174.600 0.009 0.000 1.222 11 S CA -0.825 57.382 58.200 0.010 0.000 1.014 11 S CB 1.447 64.652 63.200 0.009 0.000 0.991 11 S HN 0.425 nan 8.310 nan 0.000 0.533 12 Q N 0.526 120.330 119.800 0.007 0.000 2.396 12 Q HA 0.367 4.707 4.340 -0.000 0.000 0.221 12 Q C -0.555 175.448 176.000 0.005 0.000 1.025 12 Q CA -0.239 55.567 55.803 0.006 0.000 0.946 12 Q CB 0.583 29.323 28.738 0.005 0.000 1.224 12 Q HN 0.549 nan 8.270 nan 0.000 0.539 13 K N 1.628 122.031 120.400 0.004 0.000 2.559 13 K HA 0.158 4.478 4.320 -0.000 0.000 0.249 13 K C -0.519 176.083 176.600 0.003 0.000 0.958 13 K CA -0.529 55.760 56.287 0.003 0.000 0.901 13 K CB 1.307 33.809 32.500 0.003 0.000 1.124 13 K HN 0.373 nan 8.250 nan 0.000 0.437 14 K N 0.000 120.401 120.400 0.002 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.288 56.287 0.002 0.000 0.838 14 K CB 0.000 32.501 32.500 0.002 0.000 1.064 14 K HN 0.000 nan 8.250 nan 0.000 0.543