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 2e7l_1_P 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 0.000 176.008 176.000 0.014 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 2 L N 0.183 121.418 121.223 0.019 0.000 2.332 2 L HA 0.694 5.034 4.340 -0.000 0.000 0.269 2 L C 0.266 177.151 176.870 0.025 0.000 1.016 2 L CA -0.302 54.549 54.840 0.019 0.000 0.809 2 L CB 1.638 43.711 42.059 0.024 0.000 1.280 2 L HN 0.702 nan 8.230 nan 0.000 0.447 3 S N 2.219 117.931 115.700 0.019 0.000 2.563 3 S HA 0.233 4.703 4.470 -0.000 0.000 0.284 3 S C -1.992 172.639 174.600 0.051 0.000 1.331 3 S CA -0.774 57.439 58.200 0.023 0.000 1.047 3 S CB 0.035 63.237 63.200 0.004 0.000 0.859 3 S HN 0.509 nan 8.310 nan 0.000 0.514 4 P HA 0.144 nan 4.420 nan 0.000 0.273 4 P C -0.185 177.220 177.300 0.174 0.000 1.250 4 P CA -0.564 62.612 63.100 0.126 0.000 0.793 4 P CB 0.174 31.953 31.700 0.131 0.000 1.011 5 F N 1.809 121.795 119.950 0.060 0.000 2.623 5 F HA 0.056 4.582 4.527 -0.000 0.000 0.386 5 F C -1.588 174.284 175.800 0.120 0.000 1.068 5 F CA -0.601 57.441 58.000 0.070 0.000 1.265 5 F CB -0.510 38.525 39.000 0.059 0.000 1.026 5 F HN 0.231 nan 8.300 nan 0.000 0.568 6 P HA 0.154 nan 4.420 nan 0.000 0.274 6 P C -0.711 176.707 177.300 0.198 0.000 1.237 6 P CA -0.216 62.859 63.100 -0.041 0.000 0.793 6 P CB 0.417 32.006 31.700 -0.185 0.000 0.977 7 F N 0.006 119.944 119.950 -0.020 0.000 2.444 7 F HA 0.055 4.582 4.527 -0.000 0.000 0.331 7 F C 1.176 176.978 175.800 0.003 0.000 1.167 7 F CA -0.716 57.301 58.000 0.028 0.000 1.262 7 F CB 0.440 39.454 39.000 0.023 0.000 1.196 7 F HN 0.211 nan 8.300 nan 0.000 0.583 8 D N 1.980 122.471 120.400 0.152 0.000 2.455 8 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 8 D C 0.127 176.480 176.300 0.089 0.000 1.138 8 D CA -0.078 53.974 54.000 0.087 0.000 0.877 8 D CB 0.583 41.413 40.800 0.049 0.000 1.187 8 D HN 0.057 nan 8.370 nan 0.000 0.451 9 L N 0.000 121.253 121.223 0.051 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.862 54.840 0.037 0.000 0.813 9 L CB 0.000 42.068 42.059 0.015 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502