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 2q7k_1_B DATA FIRST_RESID 21 DATA SEQUENCE GAFQNLFQSV 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 21 G C 0.000 174.941 174.900 0.069 0.000 0.946 21 G CA 0.000 45.134 45.100 0.057 0.000 0.502 22 A N 0.616 123.484 122.820 0.080 0.000 1.873 22 A HA 0.203 4.523 4.320 0.000 0.000 0.215 22 A C 1.934 179.576 177.584 0.098 0.000 1.186 22 A CA 1.841 53.923 52.037 0.075 0.000 0.616 22 A CB -0.518 18.527 19.000 0.075 0.000 0.823 22 A HN 0.685 nan 8.150 nan 0.000 0.442 23 F N 0.487 120.454 119.950 0.028 0.000 2.102 23 F HA -0.219 4.308 4.527 0.001 0.000 0.298 23 F C 2.534 178.378 175.800 0.073 0.000 1.105 23 F CA 2.327 60.353 58.000 0.043 0.000 1.239 23 F CB -0.353 38.659 39.000 0.020 0.000 0.991 23 F HN 0.378 nan 8.300 nan 0.000 0.474 24 Q N 0.367 120.245 119.800 0.131 0.000 2.096 24 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 24 Q C 1.955 177.959 176.000 0.006 0.000 0.982 24 Q CA 2.064 57.900 55.803 0.054 0.000 0.850 24 Q CB -0.265 28.523 28.738 0.083 0.000 0.901 24 Q HN 0.391 nan 8.270 nan 0.000 0.422 25 N N 0.491 119.190 118.700 -0.001 0.000 2.104 25 N HA -0.182 4.558 4.740 0.000 0.000 0.190 25 N C 1.680 177.158 175.510 -0.054 0.000 1.024 25 N CA 1.198 54.241 53.050 -0.012 0.000 0.853 25 N CB -0.465 38.021 38.487 -0.002 0.000 1.008 25 N HN 0.272 nan 8.380 nan 0.000 0.424 26 L N 0.077 121.230 121.223 -0.117 0.000 1.989 26 L HA -0.075 4.265 4.340 0.000 0.000 0.211 26 L C 2.082 178.838 176.870 -0.189 0.000 1.071 26 L CA 1.493 56.234 54.840 -0.165 0.000 0.749 26 L CB -0.965 40.960 42.059 -0.224 0.000 0.890 26 L HN 0.103 nan 8.230 nan 0.000 0.431 27 F N 0.223 119.904 119.950 -0.449 0.000 2.126 27 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 27 F C 2.418 178.116 175.800 -0.169 0.000 1.096 27 F CA 2.048 59.833 58.000 -0.358 0.000 1.255 27 F CB -0.170 38.588 39.000 -0.404 0.000 0.997 27 F HN 0.261 nan 8.300 nan 0.000 0.479 28 Q N -0.716 119.112 119.800 0.046 0.000 2.378 28 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 28 Q C 2.235 178.191 176.000 -0.073 0.000 0.954 28 Q CA 1.166 56.972 55.803 0.005 0.000 0.901 28 Q CB -0.097 28.682 28.738 0.068 0.000 0.981 28 Q HN 0.507 nan 8.270 nan 0.000 0.483 29 S N -0.945 114.701 115.700 -0.090 0.000 2.496 29 S HA 0.060 4.531 4.470 0.000 0.000 0.224 29 S C 0.875 175.411 174.600 -0.107 0.000 0.996 29 S CA -0.097 58.054 58.200 -0.082 0.000 0.927 29 S CB -0.029 63.130 63.200 -0.068 0.000 0.774 29 S HN 0.126 nan 8.310 nan 0.000 0.524 30 V N 0.000 119.815 119.914 -0.165 0.000 2.409 30 V HA 0.000 4.120 4.120 0.000 0.000 0.244 30 V CA 0.000 62.194 62.300 -0.176 0.000 1.235 30 V CB 0.000 31.727 31.823 -0.159 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556