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 1jar_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWGDSGKLIX TTA 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 2 I HA 0.000 4.046 4.170 -0.207 0.000 0.288 2 I C 0.000 176.083 176.117 -0.056 0.000 1.063 2 I CA 0.000 61.225 61.300 -0.126 0.000 1.566 2 I CB 0.000 37.904 38.000 -0.159 0.000 1.214 3 W N 2.736 124.036 121.300 -0.000 0.000 2.961 3 W HA 0.458 5.118 4.660 -0.000 0.000 0.240 3 W C -0.988 175.531 176.519 -0.000 0.000 1.305 3 W CA 0.857 58.202 57.345 -0.000 0.000 1.465 3 W CB 0.289 29.749 29.460 -0.000 0.000 1.135 3 W HN 0.561 8.588 8.180 -0.255 0.000 0.688 4 G N -0.218 108.531 108.800 -0.086 0.000 4.103 4 G HA2 -0.148 3.849 3.960 0.061 0.000 0.123 4 G HA3 -0.148 3.828 3.960 0.025 0.000 0.123 4 G C -1.840 172.975 174.900 -0.142 0.000 1.189 4 G CA -0.170 44.905 45.100 -0.040 0.000 1.111 4 G HN -0.313 7.721 8.290 -0.289 0.083 0.399 5 D N 2.679 122.922 120.400 -0.263 0.000 2.308 5 D HA 0.113 4.681 4.640 -0.119 0.000 0.251 5 D C -0.210 175.974 176.300 -0.193 0.000 1.127 5 D CA 0.537 54.421 54.000 -0.193 0.000 0.876 5 D CB 0.768 41.452 40.800 -0.193 0.000 1.176 5 D HN -0.044 8.064 8.370 -0.438 0.000 0.446 6 S N 3.793 119.420 115.700 -0.122 0.000 3.363 6 S HA 0.096 4.497 4.470 -0.115 0.000 0.267 6 S C -0.125 174.422 174.600 -0.089 0.000 1.288 6 S CA 0.393 58.533 58.200 -0.100 0.000 0.948 6 S CB -0.908 62.252 63.200 -0.066 0.000 1.397 6 S HN 0.466 8.719 8.310 -0.095 0.000 0.493 7 G N 5.685 114.421 108.800 -0.107 0.000 1.745 7 G HA2 -0.140 3.777 3.960 -0.072 0.000 0.063 7 G HA3 -0.140 3.779 3.960 -0.069 0.000 0.063 7 G C -1.351 173.488 174.900 -0.101 0.000 1.838 7 G CA 0.214 45.263 45.100 -0.085 0.000 1.210 7 G HN -0.412 7.745 8.290 -0.143 0.047 0.375 8 K N 3.472 123.814 120.400 -0.097 0.000 2.183 8 K HA 0.177 4.446 4.320 -0.085 0.000 0.272 8 K C -0.944 175.563 176.600 -0.155 0.000 1.113 8 K CA -1.042 55.188 56.287 -0.096 0.000 0.949 8 K CB -0.440 32.023 32.500 -0.062 0.000 1.365 8 K HN 0.181 8.380 8.250 -0.084 0.000 0.420 9 L N 7.774 128.867 121.223 -0.217 0.000 2.384 9 L HA 0.040 4.071 4.340 -0.514 0.000 0.258 9 L C -1.450 175.235 176.870 -0.308 0.000 1.266 9 L CA -0.420 54.168 54.840 -0.419 0.000 1.162 9 L CB -0.943 40.803 42.059 -0.521 0.000 1.375 9 L HN 0.313 8.441 8.230 -0.170 0.000 0.420 13 T N 2.247 116.836 114.554 0.058 0.000 2.701 13 T HA -0.127 4.239 4.350 0.027 0.000 0.263 13 T C 0.640 175.367 174.700 0.045 0.000 1.040 13 T CA 0.391 62.513 62.100 0.038 0.000 1.147 13 T CB 0.093 68.977 68.868 0.026 0.000 0.865 13 T HN 0.099 8.373 8.240 0.057 0.000 0.426 14 A N 0.000 122.851 122.820 0.051 0.000 0.000 14 A HA 0.000 4.343 4.320 0.038 0.000 0.000 14 A CA 0.000 52.064 52.037 0.046 0.000 0.000 14 A CB 0.000 19.020 19.000 0.034 0.000 0.000 14 A HN 0.000 8.183 8.150 0.054 0.000 0.000