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 2qbx_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNEWIQPRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 N N 1.644 120.378 118.700 0.058 0.000 2.740 2 N HA -0.154 4.586 4.740 0.000 0.000 0.248 2 N C -0.169 175.142 175.510 -0.333 0.000 1.062 2 N CA 1.128 54.125 53.050 -0.089 0.000 0.704 2 N CB -1.175 37.187 38.487 -0.208 0.000 0.968 2 N HN 0.558 nan 8.380 nan 0.000 0.547 3 E N -0.614 119.550 120.200 -0.060 0.000 2.516 3 E HA -0.059 4.291 4.350 0.000 0.000 0.199 3 E C 1.656 178.253 176.600 -0.005 0.000 1.069 3 E CA 0.764 57.135 56.400 -0.049 0.000 0.876 3 E CB -0.146 29.572 29.700 0.030 0.000 0.843 3 E HN 0.669 nan 8.360 nan 0.000 0.530 4 W N -0.266 121.034 121.300 -0.000 0.000 3.180 4 W HA 0.209 4.869 4.660 -0.000 0.000 0.254 4 W C -0.255 176.264 176.519 -0.000 0.000 1.318 4 W CA -0.160 57.185 57.345 -0.000 0.000 1.608 4 W CB -0.418 29.042 29.460 -0.000 0.000 1.124 4 W HN -0.104 nan 8.180 nan 0.000 0.694 5 I N 3.322 123.545 120.570 -0.578 0.000 2.291 5 I HA 0.106 4.276 4.170 0.000 0.000 0.292 5 I C -0.015 175.964 176.117 -0.230 0.000 1.064 5 I CA -0.302 60.670 61.300 -0.547 0.000 1.269 5 I CB 0.597 38.136 38.000 -0.769 0.000 1.418 5 I HN -0.241 nan 8.210 nan 0.000 0.485 6 Q N 7.288 127.028 119.800 -0.100 0.000 2.286 6 Q HA 0.313 4.653 4.340 0.000 0.000 0.257 6 Q C -2.113 173.852 176.000 -0.059 0.000 0.941 6 Q CA -1.731 54.041 55.803 -0.051 0.000 0.912 6 Q CB 0.300 29.038 28.738 -0.001 0.000 1.192 6 Q HN 0.377 nan 8.270 nan 0.000 0.410 7 P HA -0.048 nan 4.420 nan 0.000 0.266 7 P C -1.042 176.242 177.300 -0.027 0.000 1.195 7 P CA 0.064 63.138 63.100 -0.043 0.000 0.768 7 P CB 0.536 32.214 31.700 -0.037 0.000 0.838 8 R N 3.509 123.994 120.500 -0.025 0.000 2.207 8 R HA 0.342 4.682 4.340 0.000 0.000 0.334 8 R C 0.513 176.804 176.300 -0.015 0.000 1.013 8 R CA -0.799 55.291 56.100 -0.016 0.000 0.858 8 R CB 0.050 30.342 30.300 -0.013 0.000 1.094 8 R HN 0.420 nan 8.270 nan 0.000 0.457 9 L N 0.000 121.216 121.223 -0.011 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 9 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502