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 3l3d_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEAGRAFSF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 E N 0.810 121.009 120.200 -0.002 0.000 2.374 2 E HA 0.417 4.766 4.350 -0.001 0.000 0.260 2 E C -0.121 176.476 176.600 -0.005 0.000 1.101 2 E CA -0.281 56.116 56.400 -0.004 0.000 0.907 2 E CB 1.022 30.713 29.700 -0.015 0.000 1.014 2 E HN 0.503 nan 8.360 nan 0.000 0.427 3 A N 1.091 123.910 122.820 -0.002 0.000 2.448 3 A HA 0.196 4.516 4.320 -0.001 0.000 0.239 3 A C 1.365 178.925 177.584 -0.039 0.000 1.080 3 A CA 0.486 52.521 52.037 -0.003 0.000 0.779 3 A CB 0.124 19.137 19.000 0.022 0.000 1.026 3 A HN 0.778 nan 8.150 nan 0.000 0.499 4 G N 0.342 109.120 108.800 -0.036 0.000 2.442 4 G HA2 0.061 4.020 3.960 -0.001 0.000 0.219 4 G HA3 0.061 4.020 3.960 -0.001 0.000 0.219 4 G C 0.677 175.513 174.900 -0.108 0.000 1.141 4 G CA 1.199 46.267 45.100 -0.053 0.000 0.763 4 G HN 1.159 nan 8.290 nan 0.000 0.554 5 R N -2.128 118.251 120.500 -0.202 0.000 2.664 5 R HA 0.683 5.023 4.340 -0.001 0.000 0.266 5 R C -0.705 175.235 176.300 -0.600 0.000 1.046 5 R CA -0.424 55.493 56.100 -0.305 0.000 0.885 5 R CB 0.742 30.881 30.300 -0.268 0.000 1.254 5 R HN 0.121 nan 8.270 nan 0.000 0.465 6 A N 1.719 124.238 122.820 -0.502 0.000 2.249 6 A HA 0.750 5.069 4.320 -0.001 0.000 0.281 6 A C -0.939 176.192 177.584 -0.754 0.000 1.127 6 A CA -0.471 51.219 52.037 -0.578 0.000 0.833 6 A CB 0.197 19.075 19.000 -0.203 0.000 1.140 6 A HN 0.473 nan 8.150 nan 0.000 0.502 7 F N -0.696 119.289 119.950 0.059 0.000 2.546 7 F HA 0.449 4.976 4.527 -0.000 0.000 0.320 7 F C 0.652 176.522 175.800 0.115 0.000 1.076 7 F CA -0.423 57.624 58.000 0.078 0.000 0.928 7 F CB 2.098 41.148 39.000 0.085 0.000 1.189 7 F HN 0.364 nan 8.300 nan 0.000 0.465 8 S N 2.173 118.038 115.700 0.275 0.000 2.548 8 S HA 0.365 4.834 4.470 -0.001 0.000 0.277 8 S C -0.189 174.622 174.600 0.351 0.000 1.315 8 S CA -0.583 57.742 58.200 0.209 0.000 1.050 8 S CB 0.232 63.512 63.200 0.133 0.000 0.918 8 S HN 0.237 nan 8.310 nan 0.000 0.497 9 F N 0.000 119.986 119.950 0.060 0.000 2.286 9 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 9 F CA 0.000 58.026 58.000 0.044 0.000 1.383 9 F CB 0.000 39.020 39.000 0.033 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574