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 2git_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGKPVYV 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 0.000 176.897 176.870 0.046 0.000 1.165 1 L CA 0.000 54.857 54.840 0.028 0.000 0.813 1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 2 L N 3.747 124.997 121.223 0.045 0.000 2.461 2 L HA 0.228 4.568 4.340 -0.001 0.000 0.272 2 L C 0.074 177.019 176.870 0.125 0.000 1.197 2 L CA -0.025 54.858 54.840 0.071 0.000 0.836 2 L CB 0.263 42.347 42.059 0.041 0.000 1.105 2 L HN 0.535 nan 8.230 nan 0.000 0.477 3 F N 1.232 121.170 119.950 -0.019 0.000 2.602 3 F HA 0.181 4.707 4.527 -0.002 0.000 0.367 3 F C 1.108 176.894 175.800 -0.024 0.000 1.126 3 F CA -0.184 57.803 58.000 -0.021 0.000 1.321 3 F CB 0.990 39.976 39.000 -0.024 0.000 1.094 3 F HN 0.434 nan 8.300 nan 0.000 0.594 4 G N 4.578 113.013 108.800 -0.609 0.000 3.159 4 G HA2 0.116 4.076 3.960 -0.001 0.000 0.232 4 G HA3 0.116 4.076 3.960 -0.001 0.000 0.232 4 G C -0.069 174.489 174.900 -0.571 0.000 1.116 4 G CA -0.285 44.544 45.100 -0.451 0.000 0.767 4 G HN 0.302 nan 8.290 nan 0.000 0.547 5 K N 1.783 121.550 120.400 -1.055 0.000 2.221 5 K HA 0.426 4.745 4.320 -0.001 0.000 0.258 5 K C -2.654 173.692 176.600 -0.422 0.000 0.944 5 K CA -2.206 53.691 56.287 -0.650 0.000 0.823 5 K CB 2.201 34.332 32.500 -0.616 0.000 1.113 5 K HN -0.030 nan 8.250 nan 0.000 0.431 6 P HA 0.172 nan 4.420 nan 0.000 0.271 6 P C -0.622 176.577 177.300 -0.169 0.000 1.216 6 P CA -0.366 62.596 63.100 -0.229 0.000 0.771 6 P CB 0.694 32.290 31.700 -0.173 0.000 0.864 7 V N 4.279 124.045 119.914 -0.246 0.000 2.577 7 V HA 0.298 4.417 4.120 -0.001 0.000 0.303 7 V C -0.883 175.058 176.094 -0.256 0.000 1.042 7 V CA -0.518 61.721 62.300 -0.103 0.000 0.872 7 V CB 1.353 33.204 31.823 0.047 0.000 0.998 7 V HN 0.403 nan 8.190 nan 0.000 0.423 8 Y N 3.155 123.478 120.300 0.038 0.000 2.364 8 Y HA 0.608 5.158 4.550 0.001 0.000 0.340 8 Y C 0.495 176.410 175.900 0.024 0.000 0.975 8 Y CA -0.861 57.255 58.100 0.026 0.000 1.089 8 Y CB 2.002 40.472 38.460 0.018 0.000 1.192 8 Y HN 0.619 nan 8.280 nan 0.000 0.454 9 V N 0.000 120.009 119.914 0.159 0.000 2.409 9 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 9 V CA 0.000 62.361 62.300 0.101 0.000 1.235 9 V CB 0.000 31.863 31.823 0.067 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556