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 1tvh_1_F DATA FIRST_RESID 1 DATA SEQUENCE IMDQVPFSV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.004 0.000 1.063 1 I CA 0.000 61.301 61.300 0.003 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 M N 2.574 122.176 119.600 0.003 0.000 2.163 2 M HA 0.252 4.732 4.480 -0.000 0.000 0.305 2 M C 0.141 176.445 176.300 0.006 0.000 1.166 2 M CA 0.204 55.507 55.300 0.004 0.000 1.132 2 M CB 0.321 32.922 32.600 0.002 0.000 1.413 2 M HN 0.632 nan 8.290 nan 0.000 0.478 3 D N 0.499 120.905 120.400 0.009 0.000 2.384 3 D HA 0.066 4.706 4.640 -0.000 0.000 0.244 3 D C -0.222 176.081 176.300 0.005 0.000 1.251 3 D CA 0.034 54.042 54.000 0.013 0.000 0.961 3 D CB 0.764 41.578 40.800 0.024 0.000 1.116 3 D HN 0.322 nan 8.370 nan 0.000 0.484 4 Q N -0.241 119.562 119.800 0.005 0.000 2.500 4 Q HA 0.123 4.463 4.340 -0.000 0.000 0.215 4 Q C -0.233 175.748 176.000 -0.031 0.000 1.062 4 Q CA -0.479 55.315 55.803 -0.015 0.000 0.996 4 Q CB 0.401 29.128 28.738 -0.018 0.000 1.239 4 Q HN 0.335 nan 8.270 nan 0.000 0.578 5 V N 3.440 123.314 119.914 -0.067 0.000 2.625 5 V HA -0.010 4.110 4.120 -0.000 0.000 0.305 5 V C -1.840 174.182 176.094 -0.121 0.000 1.055 5 V CA -0.791 61.453 62.300 -0.093 0.000 1.209 5 V CB 0.106 31.855 31.823 -0.124 0.000 0.877 5 V HN 0.626 nan 8.190 nan 0.000 0.489 6 P HA 0.302 nan 4.420 nan 0.000 0.277 6 P C -0.775 176.509 177.300 -0.026 0.000 1.240 6 P CA -0.319 62.788 63.100 0.012 0.000 0.798 6 P CB 0.523 32.249 31.700 0.043 0.000 0.979 7 F N 0.022 119.972 119.950 -0.000 0.000 2.389 7 F HA 0.144 4.671 4.527 -0.000 0.000 0.337 7 F C 1.583 177.383 175.800 -0.000 0.000 1.112 7 F CA 0.256 58.256 58.000 -0.000 0.000 1.192 7 F CB 0.695 39.695 39.000 -0.000 0.000 1.185 7 F HN 0.186 nan 8.300 nan 0.000 0.552 8 S N 1.553 117.360 115.700 0.178 0.000 2.576 8 S HA 0.299 4.769 4.470 -0.000 0.000 0.276 8 S C -0.014 174.646 174.600 0.101 0.000 1.339 8 S CA -0.985 57.277 58.200 0.103 0.000 1.039 8 S CB 0.873 64.114 63.200 0.067 0.000 0.902 8 S HN 0.486 nan 8.310 nan 0.000 0.516 9 V N 0.000 119.952 119.914 0.063 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.327 62.300 0.045 0.000 1.235 9 V CB 0.000 31.841 31.823 0.031 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556