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 1s9v_1_F DATA FIRST_RESID 1 DATA SEQUENCE LQPFPQPELP Y 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.893 176.870 0.038 0.000 1.165 1 L CA 0.000 54.855 54.840 0.026 0.000 0.813 1 L CB 0.000 nan 42.059 nan 0.000 0.961 2 Q N 1.531 121.364 119.800 0.055 0.000 2.274 2 Q HA 0.706 5.046 4.340 -0.000 0.000 0.268 2 Q C -2.726 173.343 176.000 0.114 0.000 1.015 2 Q CA -0.780 55.071 55.803 0.079 0.000 0.775 2 Q CB 0.827 nan 28.738 nan 0.000 1.256 2 Q HN 0.737 nan 8.270 nan 0.000 0.442 3 P HA 0.472 nan 4.420 nan 0.000 0.271 3 P C -1.232 176.168 177.300 0.168 0.000 1.216 3 P CA -0.263 62.901 63.100 0.107 0.000 0.776 3 P CB 0.436 32.169 31.700 0.056 0.000 0.881 4 F N 4.588 124.539 119.950 0.001 0.000 2.385 4 F HA 0.360 4.887 4.527 -0.000 0.000 0.360 4 F C -1.470 174.331 175.800 0.001 0.000 1.122 4 F CA -1.862 56.139 58.000 0.001 0.000 1.090 4 F CB 0.708 39.709 39.000 0.001 0.000 1.150 4 F HN 0.274 nan 8.300 nan 0.000 0.472 5 P HA 0.349 nan 4.420 nan 0.000 0.283 5 P C -1.768 175.436 177.300 -0.161 0.000 1.271 5 P CA -0.754 62.253 63.100 -0.154 0.000 0.841 5 P CB 1.381 32.986 31.700 -0.159 0.000 1.122 6 Q N 1.115 120.873 119.800 -0.069 0.000 2.256 6 Q HA 0.419 4.759 4.340 -0.000 0.000 0.254 6 Q C -1.752 174.214 176.000 -0.056 0.000 0.916 6 Q CA -1.467 54.312 55.803 -0.040 0.000 0.932 6 Q CB 0.902 29.637 28.738 -0.005 0.000 1.207 6 Q HN 0.419 nan 8.270 nan 0.000 0.426 7 P HA 0.214 nan 4.420 nan 0.000 0.284 7 P C -1.059 176.230 177.300 -0.020 0.000 1.258 7 P CA -0.525 62.548 63.100 -0.045 0.000 0.824 7 P CB 1.337 33.010 31.700 -0.046 0.000 1.038 8 E N 1.257 121.449 120.200 -0.014 0.000 2.266 8 E HA 0.337 4.687 4.350 -0.000 0.000 0.277 8 E C -0.932 175.673 176.600 0.008 0.000 1.018 8 E CA -0.503 55.897 56.400 -0.001 0.000 0.840 8 E CB 0.408 30.109 29.700 0.001 0.000 1.082 8 E HN 0.337 nan 8.360 nan 0.000 0.395 9 L N 6.112 127.346 121.223 0.018 0.000 2.292 9 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 9 L C -1.656 175.251 176.870 0.061 0.000 1.065 9 L CA -2.019 52.841 54.840 0.034 0.000 0.806 9 L CB 1.015 43.092 42.059 0.030 0.000 1.175 9 L HN 0.558 nan 8.230 nan 0.000 0.431 10 P HA 0.276 nan 4.420 nan 0.000 0.278 10 P C -1.441 175.959 177.300 0.167 0.000 1.238 10 P CA -0.060 63.089 63.100 0.081 0.000 0.794 10 P CB 1.550 33.275 31.700 0.042 0.000 0.955 11 Y N 0.000 120.298 120.300 -0.003 0.000 0.000 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 11 Y CA 0.000 58.099 58.100 -0.002 0.000 0.000 11 Y CB 0.000 38.459 38.460 -0.001 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000