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 3l3i_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEFGRAASF 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 0.000 176.633 176.600 0.054 0.000 1.382 1 E CA 0.000 56.422 56.400 0.036 0.000 0.976 1 E CB 0.000 29.721 29.700 0.034 0.000 0.812 2 E N 1.279 121.520 120.200 0.067 0.000 2.392 2 E HA 0.144 4.495 4.350 0.001 0.000 0.259 2 E C -0.472 176.237 176.600 0.181 0.000 1.108 2 E CA -0.191 56.270 56.400 0.102 0.000 0.916 2 E CB 0.735 30.479 29.700 0.074 0.000 0.989 2 E HN 0.204 nan 8.360 nan 0.000 0.432 3 F N 1.061 121.016 119.950 0.009 0.000 2.467 3 F HA 0.233 4.760 4.527 0.000 0.000 0.362 3 F C 1.118 176.924 175.800 0.010 0.000 1.090 3 F CA -0.757 57.248 58.000 0.009 0.000 1.202 3 F CB 0.927 39.934 39.000 0.012 0.000 1.113 3 F HN 0.461 nan 8.300 nan 0.000 0.541 4 G N 6.190 114.981 108.800 -0.014 0.000 2.880 4 G HA2 -0.001 3.960 3.960 0.001 0.000 0.209 4 G HA3 -0.001 3.960 3.960 0.001 0.000 0.209 4 G C 0.485 175.157 174.900 -0.379 0.000 1.157 4 G CA -0.311 44.691 45.100 -0.164 0.000 0.779 4 G HN 0.494 nan 8.290 nan 0.000 0.539 5 R N 0.550 120.510 120.500 -0.900 0.000 2.255 5 R HA 0.593 4.934 4.340 0.001 0.000 0.326 5 R C -0.885 175.044 176.300 -0.619 0.000 0.986 5 R CA -0.289 55.375 56.100 -0.727 0.000 0.847 5 R CB 1.753 31.634 30.300 -0.697 0.000 1.111 5 R HN 0.079 nan 8.270 nan 0.000 0.452 6 A N 2.410 125.058 122.820 -0.286 0.000 2.363 6 A HA 0.589 4.910 4.320 0.001 0.000 0.296 6 A C -0.066 177.480 177.584 -0.064 0.000 1.237 6 A CA -0.658 51.291 52.037 -0.145 0.000 0.773 6 A CB 1.122 20.068 19.000 -0.091 0.000 1.153 6 A HN 0.799 nan 8.150 nan 0.000 0.473 7 A N 2.288 125.097 122.820 -0.019 0.000 2.498 7 A HA 0.538 4.859 4.320 0.001 0.000 0.239 7 A C 0.776 178.415 177.584 0.091 0.000 1.068 7 A CA 0.109 52.164 52.037 0.029 0.000 0.766 7 A CB -0.079 18.949 19.000 0.046 0.000 1.003 7 A HN 0.974 nan 8.150 nan 0.000 0.497 8 S N 1.464 117.218 115.700 0.089 0.000 2.584 8 S HA 0.512 4.983 4.470 0.001 0.000 0.273 8 S C 0.068 174.827 174.600 0.265 0.000 1.311 8 S CA -0.482 57.797 58.200 0.133 0.000 1.034 8 S CB 0.219 63.459 63.200 0.067 0.000 0.939 8 S HN 0.419 nan 8.310 nan 0.000 0.513 9 F N 0.000 119.946 119.950 -0.007 0.000 2.286 9 F HA 0.000 4.528 4.527 0.001 0.000 0.279 9 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 9 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574