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 2iv8_1_P DATA FIRST_RESID 1 DATA SEQUENCE DDDIVFEDFA RQRL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.812 40.800 0.021 0.000 0.688 2 D N 0.135 120.570 120.400 0.057 0.000 2.202 2 D HA -0.019 4.684 4.640 0.104 0.000 0.214 2 D C 0.990 177.410 176.300 0.200 0.000 0.967 2 D CA 0.884 54.943 54.000 0.098 0.000 0.871 2 D CB -0.157 40.712 40.800 0.116 0.000 1.020 2 D HN 0.306 nan 8.370 nan 0.000 0.474 3 D N 1.306 121.813 120.400 0.178 0.000 2.268 3 D HA -0.224 4.479 4.640 0.104 0.000 0.189 3 D C 2.239 178.656 176.300 0.196 0.000 1.010 3 D CA 0.970 55.076 54.000 0.176 0.000 0.862 3 D CB -0.610 40.246 40.800 0.094 0.000 0.943 3 D HN 0.328 nan 8.370 nan 0.000 0.451 4 I N 0.665 121.310 120.570 0.127 0.000 2.202 4 I HA -0.215 4.017 4.170 0.104 0.000 0.242 4 I C 2.565 178.748 176.117 0.110 0.000 1.091 4 I CA 0.698 62.057 61.300 0.098 0.000 1.368 4 I CB -0.336 37.699 38.000 0.057 0.000 1.058 4 I HN -0.089 nan 8.210 nan 0.000 0.410 5 V N 0.527 120.485 119.914 0.073 0.000 2.392 5 V HA -0.293 3.890 4.120 0.104 0.000 0.249 5 V C 2.257 178.407 176.094 0.093 0.000 1.059 5 V CA 1.938 64.247 62.300 0.015 0.000 1.051 5 V CB -0.871 30.877 31.823 -0.124 0.000 0.658 5 V HN 0.252 nan 8.190 nan 0.000 0.455 6 F N 0.931 120.964 119.950 0.139 0.000 2.146 6 F HA -0.126 4.409 4.527 0.012 0.000 0.298 6 F C 2.523 178.421 175.800 0.164 0.000 1.096 6 F CA 1.799 59.931 58.000 0.220 0.000 1.275 6 F CB -0.194 38.891 39.000 0.141 0.000 1.008 6 F HN 0.243 nan 8.300 nan 0.000 0.480 7 E N -0.002 120.373 120.200 0.291 0.000 2.028 7 E HA -0.236 4.176 4.350 0.104 0.000 0.191 7 E C 1.558 178.234 176.600 0.127 0.000 0.988 7 E CA 1.462 57.957 56.400 0.158 0.000 0.799 7 E CB -0.607 29.155 29.700 0.105 0.000 0.755 7 E HN 0.323 nan 8.360 nan 0.000 0.447 8 D N 0.339 120.817 120.400 0.131 0.000 2.303 8 D HA -0.260 4.442 4.640 0.104 0.000 0.190 8 D C 1.558 177.944 176.300 0.144 0.000 1.011 8 D CA 2.129 56.198 54.000 0.114 0.000 0.860 8 D CB -0.208 40.658 40.800 0.110 0.000 0.961 8 D HN 0.226 nan 8.370 nan 0.000 0.453 9 F N 0.134 120.085 119.950 0.002 0.000 2.335 9 F HA 0.207 4.789 4.527 0.092 0.000 0.296 9 F C 1.862 177.676 175.800 0.024 0.000 1.091 9 F CA 1.147 59.141 58.000 -0.011 0.000 1.399 9 F CB -0.472 38.484 39.000 -0.074 0.000 1.067 9 F HN 0.011 nan 8.300 nan 0.000 0.520 10 A N 1.665 124.313 122.820 -0.286 0.000 1.849 10 A HA -0.231 4.151 4.320 0.104 0.000 0.217 10 A C 2.359 179.848 177.584 -0.158 0.000 1.202 10 A CA 2.173 54.050 52.037 -0.267 0.000 0.629 10 A CB -1.022 17.936 19.000 -0.071 0.000 0.834 10 A HN 0.462 nan 8.150 nan 0.000 0.447 11 R N -0.637 119.829 120.500 -0.058 0.000 2.133 11 R HA -0.266 4.137 4.340 0.104 0.000 0.245 11 R C 2.636 178.911 176.300 -0.043 0.000 1.137 11 R CA 1.957 58.038 56.100 -0.032 0.000 0.947 11 R CB -0.596 29.705 30.300 0.001 0.000 0.865 11 R HN 0.836 nan 8.270 nan 0.000 0.437 12 Q N 1.258 121.037 119.800 -0.036 0.000 2.133 12 Q HA -0.223 4.179 4.340 0.104 0.000 0.208 12 Q C 1.364 177.331 176.000 -0.056 0.000 0.991 12 Q CA 1.783 57.571 55.803 -0.026 0.000 0.867 12 Q CB -0.051 28.698 28.738 0.018 0.000 0.911 12 Q HN 0.357 nan 8.270 nan 0.000 0.417 13 R N 0.001 120.425 120.500 -0.127 0.000 2.356 13 R HA 0.171 4.573 4.340 0.104 0.000 0.234 13 R C 0.147 176.389 176.300 -0.098 0.000 0.929 13 R CA -0.278 55.745 56.100 -0.129 0.000 1.084 13 R CB 0.274 30.436 30.300 -0.229 0.000 1.105 13 R HN 0.184 nan 8.270 nan 0.000 0.515 14 L N 0.000 121.176 121.223 -0.078 0.000 2.949 14 L HA 0.000 4.402 4.340 0.104 0.000 0.249 14 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 14 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 14 L HN 0.000 nan 8.230 nan 0.000 0.502