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 1d0w_1_A DATA FIRST_RESID 25 DATA SEQUENCE RHYKNLLERQ RY 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 25 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 25 R C 0.000 176.257 176.300 -0.072 0.000 0.893 25 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 25 R CB 0.000 30.258 30.300 -0.069 0.000 0.687 26 H N -1.293 117.785 119.070 0.012 0.000 2.533 26 H HA 0.437 4.940 4.556 -0.090 0.000 0.281 26 H C -1.054 174.114 175.328 -0.266 0.000 1.238 26 H CA -0.695 55.283 56.048 -0.117 0.000 1.024 26 H CB 0.038 29.702 29.762 -0.163 0.000 1.604 26 H HN -0.016 7.753 8.280 -0.852 0.000 0.531 27 Y N 0.081 120.360 120.300 -0.034 0.000 3.280 27 Y HA 0.016 4.601 4.550 0.058 0.000 0.195 27 Y C 1.980 177.879 175.900 -0.000 0.000 0.916 27 Y CA 0.613 58.712 58.100 -0.001 0.000 1.655 27 Y CB 1.203 39.630 38.460 -0.056 0.000 1.472 27 Y HN -0.250 7.965 8.280 0.036 0.087 0.384 28 K N 0.916 121.418 120.400 0.170 0.000 2.034 28 K HA -0.394 3.986 4.320 0.101 0.000 0.214 28 K C 1.166 177.815 176.600 0.081 0.000 1.051 28 K CA 3.040 59.387 56.287 0.099 0.000 0.931 28 K CB -0.505 32.034 32.500 0.064 0.000 0.715 28 K HN 0.087 8.440 8.250 0.170 0.000 0.446 29 N N -2.331 116.406 118.700 0.061 0.000 2.413 29 N HA -0.181 4.610 4.740 0.086 0.000 0.207 29 N C -0.103 175.407 175.510 0.000 0.000 1.206 29 N CA 0.517 53.594 53.050 0.046 0.000 0.832 29 N CB -0.134 38.365 38.487 0.020 0.000 1.037 29 N HN -0.121 8.291 8.380 0.054 0.000 0.467 30 L N -1.222 120.013 121.223 0.020 0.000 2.356 30 L HA 0.096 4.409 4.340 -0.045 0.000 0.193 30 L C 0.737 177.623 176.870 0.026 0.000 1.087 30 L CA 2.623 57.459 54.840 -0.007 0.000 0.817 30 L CB 0.929 42.974 42.059 -0.023 0.000 1.035 30 L HN -0.225 7.827 8.230 0.054 0.210 0.482 31 L N -5.212 116.046 121.223 0.058 0.000 2.349 31 L HA -0.220 4.150 4.340 0.050 0.000 0.220 31 L C 1.237 178.145 176.870 0.063 0.000 1.130 31 L CA 2.915 57.791 54.840 0.060 0.000 0.791 31 L CB -0.775 41.327 42.059 0.071 0.000 0.918 31 L HN -0.784 7.493 8.230 0.079 0.000 0.444 32 E N -3.086 117.160 120.200 0.076 0.000 2.423 32 E HA 0.042 4.454 4.350 0.104 0.000 0.198 32 E C -0.218 176.479 176.600 0.163 0.000 1.038 32 E CA -0.314 56.157 56.400 0.118 0.000 1.011 32 E CB -0.424 29.363 29.700 0.144 0.000 1.118 32 E HN -0.392 8.027 8.360 0.069 -0.018 0.451 33 R N -1.880 118.670 120.500 0.083 0.000 2.142 33 R HA -0.023 4.345 4.340 0.047 0.000 0.204 33 R C 2.166 178.520 176.300 0.091 0.000 1.059 33 R CA 1.764 57.892 56.100 0.047 0.000 1.055 33 R CB -0.121 30.149 30.300 -0.050 0.000 0.976 33 R HN -0.078 8.071 8.270 0.056 0.156 0.483 34 Q N 0.782 120.620 119.800 0.063 0.000 2.156 34 Q HA -0.291 4.074 4.340 0.042 0.000 0.211 34 Q C 1.215 177.258 176.000 0.072 0.000 0.995 34 Q CA 2.385 58.220 55.803 0.054 0.000 0.877 34 Q CB -0.639 28.123 28.738 0.040 0.000 0.920 34 Q HN 0.221 8.521 8.270 0.050 0.000 0.416 35 R N -2.751 117.803 120.500 0.090 0.000 3.130 35 R HA 0.213 4.590 4.340 0.062 0.000 0.348 35 R C -1.091 175.270 176.300 0.103 0.000 1.241 35 R CA -0.427 55.718 56.100 0.075 0.000 1.141 35 R CB -0.816 29.510 30.300 0.044 0.000 1.453 35 R HN -0.255 8.059 8.270 0.097 0.014 0.590 36 Y N 0.000 120.303 120.300 0.005 0.000 2.660 36 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 36 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 36 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 36 Y HN 0.000 8.351 8.280 0.223 0.063 0.758