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 1tvb_1_C DATA FIRST_RESID 1 DATA SEQUENCE ITDQVPFSV 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 0.000 176.120 176.117 0.006 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.003 38.000 0.005 0.000 1.214 2 T N -0.573 113.985 114.554 0.006 0.000 2.766 2 T HA 0.247 4.597 4.350 0.001 0.000 0.295 2 T C -0.017 174.688 174.700 0.009 0.000 1.024 2 T CA -0.120 61.985 62.100 0.008 0.000 1.018 2 T CB 1.108 69.981 68.868 0.008 0.000 1.002 2 T HN 0.727 nan 8.240 nan 0.000 0.532 3 D N -0.082 120.325 120.400 0.012 0.000 2.398 3 D HA 0.140 4.781 4.640 0.001 0.000 0.247 3 D C 0.434 176.744 176.300 0.017 0.000 1.227 3 D CA -0.365 53.643 54.000 0.014 0.000 0.980 3 D CB 0.628 41.438 40.800 0.017 0.000 1.106 3 D HN 0.439 nan 8.370 nan 0.000 0.493 4 Q N -0.217 119.595 119.800 0.021 0.000 2.471 4 Q HA 0.137 4.477 4.340 0.001 0.000 0.223 4 Q C -0.298 175.721 176.000 0.031 0.000 1.045 4 Q CA -0.507 55.311 55.803 0.024 0.000 0.956 4 Q CB 0.482 29.236 28.738 0.028 0.000 1.249 4 Q HN 0.331 nan 8.270 nan 0.000 0.549 5 V N 3.928 123.860 119.914 0.031 0.000 2.644 5 V HA -0.054 4.067 4.120 0.001 0.000 0.303 5 V C -1.750 174.378 176.094 0.057 0.000 1.058 5 V CA -0.747 61.572 62.300 0.033 0.000 1.228 5 V CB -0.083 31.753 31.823 0.022 0.000 0.861 5 V HN 0.620 nan 8.190 nan 0.000 0.484 6 P HA 0.134 nan 4.420 nan 0.000 0.271 6 P C -0.635 176.734 177.300 0.114 0.000 1.218 6 P CA -0.194 62.956 63.100 0.083 0.000 0.780 6 P CB 0.444 32.176 31.700 0.053 0.000 0.901 7 F N 1.429 121.379 119.950 -0.000 0.000 2.429 7 F HA 0.117 4.644 4.527 -0.000 0.000 0.348 7 F C 1.014 176.814 175.800 -0.000 0.000 1.109 7 F CA 0.309 58.309 58.000 -0.000 0.000 1.232 7 F CB 0.836 39.836 39.000 -0.000 0.000 1.157 7 F HN 0.242 nan 8.300 nan 0.000 0.564 8 S N 3.688 119.239 115.700 -0.248 0.000 2.579 8 S HA 0.265 4.736 4.470 0.001 0.000 0.275 8 S C -0.095 174.515 174.600 0.017 0.000 1.345 8 S CA -0.660 57.463 58.200 -0.129 0.000 1.031 8 S CB 0.889 63.954 63.200 -0.225 0.000 0.892 8 S HN 0.589 nan 8.310 nan 0.000 0.529 9 V N 0.000 119.930 119.914 0.027 0.000 2.409 9 V HA 0.000 4.121 4.120 0.001 0.000 0.244 9 V CA 0.000 62.334 62.300 0.057 0.000 1.235 9 V CB 0.000 31.844 31.823 0.036 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556