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 1rbi_1_S DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHVDS 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 0.010 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 0.007 0.000 1.064 2 E N 1.416 121.622 120.200 0.011 0.000 2.194 2 E HA 0.245 4.601 4.350 0.009 0.000 0.284 2 E C -0.443 176.170 176.600 0.021 0.000 1.035 2 E CA -0.334 56.076 56.400 0.016 0.000 0.836 2 E CB 0.705 30.413 29.700 0.013 0.000 1.070 2 E HN 0.573 nan 8.360 nan 0.000 0.401 3 T N 1.073 115.643 114.554 0.026 0.000 2.754 3 T HA 0.306 4.661 4.350 0.009 0.000 0.286 3 T C 1.237 175.963 174.700 0.044 0.000 0.997 3 T CA -0.079 62.038 62.100 0.029 0.000 0.982 3 T CB 1.477 70.361 68.868 0.027 0.000 1.027 3 T HN 0.446 nan 8.240 nan 0.000 0.529 4 A N 0.643 123.490 122.820 0.045 0.000 1.930 4 A HA 0.245 4.571 4.320 0.009 0.000 0.217 4 A C 2.615 180.259 177.584 0.100 0.000 1.175 4 A CA 1.603 53.679 52.037 0.065 0.000 0.627 4 A CB -1.484 17.545 19.000 0.048 0.000 0.815 4 A HN 1.197 nan 8.150 nan 0.000 0.443 5 A N -0.150 122.714 122.820 0.073 0.000 1.897 5 A HA 0.241 4.566 4.320 0.009 0.000 0.215 5 A C 2.480 180.149 177.584 0.141 0.000 1.181 5 A CA 1.798 53.890 52.037 0.091 0.000 0.620 5 A CB -0.927 18.096 19.000 0.038 0.000 0.821 5 A HN 0.972 nan 8.150 nan 0.000 0.443 6 A N -0.078 122.798 122.820 0.094 0.000 1.902 6 A HA -0.166 4.160 4.320 0.009 0.000 0.217 6 A C 2.141 179.773 177.584 0.080 0.000 1.181 6 A CA 1.967 54.051 52.037 0.078 0.000 0.623 6 A CB -0.454 18.574 19.000 0.046 0.000 0.818 6 A HN 0.542 nan 8.150 nan 0.000 0.443 7 K N -1.445 119.005 120.400 0.082 0.000 2.057 7 K HA -0.173 4.153 4.320 0.009 0.000 0.207 7 K C 1.833 178.482 176.600 0.081 0.000 1.049 7 K CA 1.651 57.973 56.287 0.058 0.000 0.931 7 K CB -0.352 32.185 32.500 0.061 0.000 0.714 7 K HN 0.402 nan 8.250 nan 0.000 0.440 8 F N 2.328 122.308 119.950 0.051 0.000 2.095 8 F HA -0.216 4.313 4.527 0.004 0.000 0.298 8 F C 1.828 177.688 175.800 0.100 0.000 1.104 8 F CA 1.955 60.033 58.000 0.131 0.000 1.232 8 F CB -0.052 39.019 39.000 0.119 0.000 0.987 8 F HN 0.159 nan 8.300 nan 0.000 0.475 9 E N -0.071 120.246 120.200 0.194 0.000 2.031 9 E HA -0.273 4.082 4.350 0.009 0.000 0.193 9 E C 2.336 178.899 176.600 -0.061 0.000 0.994 9 E CA 1.360 57.803 56.400 0.072 0.000 0.800 9 E CB -0.384 29.387 29.700 0.118 0.000 0.752 9 E HN 0.389 nan 8.360 nan 0.000 0.447 10 R N 1.010 121.477 120.500 -0.055 0.000 2.091 10 R HA -0.208 4.138 4.340 0.009 0.000 0.238 10 R C 2.136 178.330 176.300 -0.176 0.000 1.136 10 R CA 1.811 57.858 56.100 -0.087 0.000 0.959 10 R CB 0.021 30.285 30.300 -0.061 0.000 0.856 10 R HN 0.240 nan 8.270 nan 0.000 0.437 11 Q N -1.695 117.927 119.800 -0.296 0.000 2.331 11 Q HA -0.061 4.284 4.340 0.009 0.000 0.203 11 Q C 0.866 176.455 176.000 -0.685 0.000 0.944 11 Q CA 0.761 56.256 55.803 -0.513 0.000 0.892 11 Q CB 0.472 28.758 28.738 -0.753 0.000 0.983 11 Q HN 0.588 nan 8.270 nan 0.000 0.482 12 H N -1.535 117.313 119.070 -0.371 0.000 3.360 12 H HA 0.264 4.823 4.556 0.006 0.000 0.262 12 H C -0.324 174.824 175.328 -0.300 0.000 1.149 12 H CA 0.078 55.871 56.048 -0.425 0.000 1.181 12 H CB 1.250 30.526 29.762 -0.811 0.000 1.564 12 H HN -0.101 nan 8.280 nan 0.000 0.565 13 V N 2.152 121.990 119.914 -0.126 0.000 2.435 13 V HA 0.215 4.340 4.120 0.009 0.000 0.290 13 V C -0.251 175.828 176.094 -0.026 0.000 1.030 13 V CA -0.587 61.692 62.300 -0.035 0.000 0.881 13 V CB 2.321 34.157 31.823 0.022 0.000 0.983 13 V HN 0.151 nan 8.190 nan 0.000 0.445 14 D N 2.945 123.340 120.400 -0.009 0.000 2.405 14 D HA 0.317 4.962 4.640 0.009 0.000 0.264 14 D C 0.187 176.488 176.300 0.003 0.000 1.240 14 D CA -0.107 53.888 54.000 -0.009 0.000 0.893 14 D CB 1.111 41.902 40.800 -0.015 0.000 1.198 14 D HN 0.457 nan 8.370 nan 0.000 0.514 15 S N 0.000 115.705 115.700 0.008 0.000 0.000 15 S HA 0.000 4.476 4.470 0.009 0.000 0.000 15 S CA 0.000 58.208 58.200 0.013 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