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 2oi9_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 55.813 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 L N 0.529 121.766 121.223 0.023 0.000 2.488 2 L HA 0.516 4.856 4.340 0.000 0.000 0.249 2 L C 1.157 178.044 176.870 0.027 0.000 1.151 2 L CA -0.034 54.820 54.840 0.024 0.000 0.806 2 L CB 0.540 42.617 42.059 0.031 0.000 1.261 2 L HN 0.660 nan 8.230 nan 0.000 0.484 3 S N 1.589 117.302 115.700 0.022 0.000 2.568 3 S HA 0.236 4.707 4.470 0.000 0.000 0.282 3 S C -1.995 172.636 174.600 0.050 0.000 1.338 3 S CA -0.904 57.308 58.200 0.020 0.000 1.045 3 S CB 0.002 63.201 63.200 -0.002 0.000 0.873 3 S HN 0.494 nan 8.310 nan 0.000 0.516 4 P HA 0.140 nan 4.420 nan 0.000 0.271 4 P C -0.351 177.044 177.300 0.158 0.000 1.244 4 P CA -0.534 62.636 63.100 0.116 0.000 0.793 4 P CB 0.157 31.923 31.700 0.110 0.000 0.984 5 F N 2.720 122.711 119.950 0.068 0.000 2.602 5 F HA 0.126 4.653 4.527 0.000 0.000 0.385 5 F C -1.469 174.416 175.800 0.141 0.000 1.063 5 F CA -1.349 56.700 58.000 0.080 0.000 1.233 5 F CB -0.374 38.665 39.000 0.065 0.000 1.067 5 F HN 0.196 nan 8.300 nan 0.000 0.564 6 P HA 0.135 nan 4.420 nan 0.000 0.274 6 P C -0.528 176.754 177.300 -0.030 0.000 1.237 6 P CA -0.147 62.841 63.100 -0.186 0.000 0.793 6 P CB 0.565 32.112 31.700 -0.254 0.000 0.977 7 F N 0.060 119.916 119.950 -0.157 0.000 2.440 7 F HA 0.047 4.574 4.527 0.000 0.000 0.323 7 F C 1.339 177.083 175.800 -0.094 0.000 1.192 7 F CA -0.803 57.148 58.000 -0.081 0.000 1.252 7 F CB 0.362 39.340 39.000 -0.037 0.000 1.214 7 F HN 0.201 nan 8.300 nan 0.000 0.578 8 D N 1.504 121.969 120.400 0.107 0.000 2.423 8 D HA 0.129 4.769 4.640 0.000 0.000 0.238 8 D C 0.126 176.459 176.300 0.055 0.000 1.142 8 D CA -0.153 53.877 54.000 0.049 0.000 0.884 8 D CB 0.626 41.445 40.800 0.033 0.000 1.199 8 D HN 0.058 nan 8.370 nan 0.000 0.438 9 L N 0.000 121.238 121.223 0.025 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.851 54.840 0.018 0.000 0.813 9 L CB 0.000 42.061 42.059 0.003 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502