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 3ery_1_Q DATA FIRST_RESID 1 DATA SEQUENCE QLSPFPFDL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.010 176.000 0.017 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 2 L N -0.294 120.940 121.223 0.019 0.000 3.521 2 L HA -0.179 4.160 4.340 -0.001 0.000 0.653 2 L C -0.209 176.680 176.870 0.032 0.000 1.077 2 L CA 1.198 56.052 54.840 0.023 0.000 1.144 2 L CB -2.229 39.842 42.059 0.019 0.000 1.447 2 L HN 0.446 nan 8.230 nan 0.000 0.811 3 S N 4.505 120.230 115.700 0.042 0.000 2.411 3 S HA 0.733 5.202 4.470 -0.001 0.000 0.294 3 S C -0.779 173.873 174.600 0.087 0.000 1.115 3 S CA -0.118 58.117 58.200 0.059 0.000 1.071 3 S CB 1.061 64.302 63.200 0.067 0.000 0.967 3 S HN 1.098 nan 8.310 nan 0.000 0.488 4 P HA 0.373 nan 4.420 nan 0.000 0.276 4 P C -1.188 176.231 177.300 0.199 0.000 1.252 4 P CA -0.517 62.648 63.100 0.109 0.000 0.802 4 P CB 0.524 32.252 31.700 0.048 0.000 1.035 5 F N 2.024 122.000 119.950 0.043 0.000 2.359 5 F HA 0.359 4.887 4.527 0.001 0.000 0.369 5 F C -1.974 173.859 175.800 0.055 0.000 1.084 5 F CA -2.997 55.069 58.000 0.110 0.000 1.096 5 F CB 0.878 39.963 39.000 0.142 0.000 1.335 5 F HN 0.122 nan 8.300 nan 0.000 0.457 6 P HA 0.046 nan 4.420 nan 0.000 0.271 6 P C -1.423 175.163 177.300 -1.189 0.000 1.601 6 P CA 0.921 63.610 63.100 -0.686 0.000 0.856 6 P CB -0.697 30.581 31.700 -0.704 0.000 1.820 7 F N -0.379 119.375 119.950 -0.327 0.000 2.607 7 F HA 0.239 4.765 4.527 -0.002 0.000 0.322 7 F C 0.320 176.089 175.800 -0.052 0.000 1.176 7 F CA -1.130 56.733 58.000 -0.229 0.000 0.977 7 F CB 1.514 40.291 39.000 -0.371 0.000 1.242 7 F HN -0.225 nan 8.300 nan 0.000 0.465 8 D N 2.529 122.994 120.400 0.110 0.000 2.313 8 D HA 0.323 4.962 4.640 -0.001 0.000 0.247 8 D C 0.193 176.566 176.300 0.122 0.000 1.094 8 D CA -0.229 53.828 54.000 0.095 0.000 0.925 8 D CB 1.478 42.306 40.800 0.046 0.000 1.188 8 D HN 0.151 nan 8.370 nan 0.000 0.430 9 L N 0.000 121.284 121.223 0.102 0.000 2.949 9 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 9 L CA 0.000 54.893 54.840 0.088 0.000 0.813 9 L CB 0.000 42.102 42.059 0.072 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502