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 1rbh_1_S DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHLDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 E N 2.286 122.493 120.200 0.011 0.000 2.229 2 E HA 0.151 4.506 4.350 0.009 0.000 0.283 2 E C -0.642 175.971 176.600 0.021 0.000 1.030 2 E CA -0.302 56.107 56.400 0.015 0.000 0.836 2 E CB 1.026 30.733 29.700 0.013 0.000 1.068 2 E HN 0.469 nan 8.360 nan 0.000 0.401 3 T N 1.190 115.759 114.554 0.025 0.000 2.788 3 T HA 0.295 4.651 4.350 0.009 0.000 0.287 3 T C 1.259 175.985 174.700 0.043 0.000 1.007 3 T CA -0.124 61.993 62.100 0.029 0.000 1.005 3 T CB 1.504 70.388 68.868 0.027 0.000 1.012 3 T HN 0.484 nan 8.240 nan 0.000 0.530 4 A N 1.025 123.871 122.820 0.044 0.000 1.933 4 A HA 0.168 4.494 4.320 0.009 0.000 0.218 4 A C 2.630 180.272 177.584 0.098 0.000 1.175 4 A CA 1.792 53.868 52.037 0.064 0.000 0.628 4 A CB -1.521 17.507 19.000 0.047 0.000 0.814 4 A HN 1.220 nan 8.150 nan 0.000 0.444 5 A N -0.176 122.687 122.820 0.073 0.000 1.898 5 A HA 0.207 4.532 4.320 0.009 0.000 0.216 5 A C 2.507 180.175 177.584 0.140 0.000 1.181 5 A CA 1.937 54.029 52.037 0.091 0.000 0.620 5 A CB -0.997 18.028 19.000 0.042 0.000 0.819 5 A HN 1.026 nan 8.150 nan 0.000 0.442 6 A N -0.093 122.782 122.820 0.092 0.000 1.902 6 A HA -0.181 4.145 4.320 0.009 0.000 0.217 6 A C 2.146 179.777 177.584 0.078 0.000 1.181 6 A CA 2.027 54.110 52.037 0.077 0.000 0.623 6 A CB -0.475 18.552 19.000 0.045 0.000 0.818 6 A HN 0.559 nan 8.150 nan 0.000 0.443 7 K N -1.479 118.969 120.400 0.080 0.000 2.057 7 K HA -0.181 4.145 4.320 0.009 0.000 0.207 7 K C 1.830 178.474 176.600 0.073 0.000 1.049 7 K CA 1.673 57.993 56.287 0.055 0.000 0.931 7 K CB -0.364 32.172 32.500 0.059 0.000 0.714 7 K HN 0.386 nan 8.250 nan 0.000 0.440 8 F N 2.328 122.306 119.950 0.047 0.000 2.091 8 F HA -0.226 4.303 4.527 0.003 0.000 0.299 8 F C 1.827 177.685 175.800 0.095 0.000 1.103 8 F CA 2.056 60.133 58.000 0.128 0.000 1.228 8 F CB -0.093 38.978 39.000 0.119 0.000 0.984 8 F HN 0.167 nan 8.300 nan 0.000 0.477 9 E N -0.206 120.090 120.200 0.160 0.000 2.051 9 E HA -0.255 4.100 4.350 0.009 0.000 0.192 9 E C 2.336 178.895 176.600 -0.069 0.000 0.991 9 E CA 1.306 57.735 56.400 0.049 0.000 0.799 9 E CB -0.333 29.431 29.700 0.107 0.000 0.748 9 E HN 0.384 nan 8.360 nan 0.000 0.449 10 R N 0.971 121.434 120.500 -0.063 0.000 2.081 10 R HA -0.184 4.162 4.340 0.009 0.000 0.235 10 R C 2.124 178.316 176.300 -0.180 0.000 1.131 10 R CA 1.662 57.708 56.100 -0.091 0.000 0.960 10 R CB 0.043 30.305 30.300 -0.063 0.000 0.856 10 R HN 0.221 nan 8.270 nan 0.000 0.436 11 Q N -1.532 118.089 119.800 -0.299 0.000 2.245 11 Q HA -0.076 4.270 4.340 0.009 0.000 0.201 11 Q C 0.861 176.458 176.000 -0.673 0.000 0.955 11 Q CA 0.816 56.310 55.803 -0.515 0.000 0.870 11 Q CB 0.427 28.701 28.738 -0.774 0.000 0.945 11 Q HN 0.582 nan 8.270 nan 0.000 0.461 12 H N -1.607 117.248 119.070 -0.358 0.000 3.233 12 H HA 0.222 4.781 4.556 0.006 0.000 0.263 12 H C -0.479 174.668 175.328 -0.301 0.000 1.168 12 H CA -0.178 55.623 56.048 -0.412 0.000 1.159 12 H CB 0.926 30.214 29.762 -0.790 0.000 1.593 12 H HN 0.050 nan 8.280 nan 0.000 0.580 13 L N 2.108 123.250 121.223 -0.136 0.000 2.307 13 L HA 0.386 4.731 4.340 0.009 0.000 0.284 13 L C -0.815 176.035 176.870 -0.033 0.000 1.023 13 L CA -0.350 54.460 54.840 -0.050 0.000 0.810 13 L CB 1.674 43.731 42.059 -0.003 0.000 1.231 13 L HN -0.082 nan 8.230 nan 0.000 0.423 14 D N 2.773 123.164 120.400 -0.014 0.000 2.405 14 D HA 0.348 4.993 4.640 0.009 0.000 0.264 14 D C -0.876 175.424 176.300 0.001 0.000 1.240 14 D CA -0.110 53.883 54.000 -0.011 0.000 0.893 14 D CB 0.860 41.651 40.800 -0.016 0.000 1.198 14 D HN 0.517 nan 8.370 nan 0.000 0.514 15 S N 0.000 115.704 115.700 0.006 0.000 0.000 15 S HA 0.000 4.476 4.470 0.009 0.000 0.000 15 S CA 0.000 58.207 58.200 0.011 0.000 0.000 15 S CB 0.000 63.210 63.200 0.016 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000