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 2hgt_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.398 110.206 108.800 0.014 0.000 2.212 2 G HA2 -0.217 3.746 3.960 0.004 0.000 0.267 2 G HA3 -0.217 3.746 3.960 0.004 0.000 0.267 2 G C -0.342 174.572 174.900 0.023 0.000 1.002 2 G CA 0.888 45.997 45.100 0.014 0.000 0.729 2 G HN 1.407 nan 8.290 nan 0.000 0.517 3 L N 0.520 121.761 121.223 0.030 0.000 2.301 3 L HA 0.460 4.803 4.340 0.004 0.000 0.278 3 L C 0.898 177.805 176.870 0.060 0.000 1.022 3 L CA -0.895 53.970 54.840 0.042 0.000 0.854 3 L CB 1.147 43.226 42.059 0.033 0.000 1.226 3 L HN 0.073 nan 8.230 nan 0.000 0.429 4 R N 3.957 124.514 120.500 0.095 0.000 2.449 4 R HA 0.084 4.426 4.340 0.004 0.000 0.296 4 R C -1.368 175.002 176.300 0.116 0.000 1.047 4 R CA -1.380 54.805 56.100 0.142 0.000 1.018 4 R CB 0.388 30.852 30.300 0.272 0.000 0.962 4 R HN 0.322 nan 8.270 nan 0.000 0.428 5 P HA -0.203 nan 4.420 nan 0.000 0.216 5 P C 0.635 177.912 177.300 -0.039 0.000 1.153 5 P CA 1.547 64.656 63.100 0.015 0.000 0.858 5 P CB 0.111 31.816 31.700 0.008 0.000 0.789 6 L N -4.206 116.960 121.223 -0.096 0.000 2.591 6 L HA 0.133 4.476 4.340 0.004 0.000 0.228 6 L C 1.410 177.839 176.870 -0.734 0.000 1.133 6 L CA 0.376 54.979 54.840 -0.395 0.000 0.880 6 L CB -0.416 41.339 42.059 -0.508 0.000 1.033 6 L HN -0.093 nan 8.230 nan 0.000 0.450 7 F N -0.719 119.231 119.950 -0.000 0.000 1.963 7 F HA 0.157 4.684 4.527 -0.000 0.000 0.218 7 F C 2.076 177.876 175.800 -0.000 0.000 1.249 7 F CA -0.335 57.665 58.000 -0.000 0.000 1.294 7 F CB -0.355 38.645 39.000 -0.000 0.000 1.877 7 F HN -0.304 nan 8.300 nan 0.000 0.210 8 E N 1.107 121.440 120.200 0.222 0.000 2.086 8 E HA -0.257 4.096 4.350 0.004 0.000 0.205 8 E C 1.782 178.421 176.600 0.064 0.000 1.027 8 E CA 1.955 58.422 56.400 0.111 0.000 0.830 8 E CB -0.383 29.366 29.700 0.082 0.000 0.751 8 E HN 0.157 nan 8.360 nan 0.000 0.456 9 K N 0.108 120.540 120.400 0.053 0.000 2.211 9 K HA -0.128 4.194 4.320 0.004 0.000 0.204 9 K C 1.112 177.714 176.600 0.003 0.000 1.047 9 K CA 1.347 57.647 56.287 0.022 0.000 0.935 9 K CB 0.097 32.605 32.500 0.013 0.000 0.728 9 K HN 0.083 nan 8.250 nan 0.000 0.452 10 K N -1.204 119.193 120.400 -0.006 0.000 2.413 10 K HA 0.208 4.530 4.320 0.004 0.000 0.204 10 K C 0.033 176.630 176.600 -0.005 0.000 1.041 10 K CA 0.170 56.444 56.287 -0.022 0.000 1.082 10 K CB 1.260 33.723 32.500 -0.061 0.000 0.871 10 K HN -0.067 nan 8.250 nan 0.000 0.535 11 S N 0.976 116.688 115.700 0.020 0.000 3.812 11 S HA -0.126 4.347 4.470 0.004 0.000 0.341 11 S C -0.309 174.318 174.600 0.046 0.000 1.057 11 S CA 0.186 58.407 58.200 0.034 0.000 1.015 11 S CB -1.410 61.802 63.200 0.020 0.000 0.893 11 S HN 0.336 nan 8.310 nan 0.000 0.476 12 L N 1.229 122.495 121.223 0.072 0.000 2.334 12 L HA 0.640 4.982 4.340 0.004 0.000 0.276 12 L C 0.753 177.774 176.870 0.252 0.000 1.014 12 L CA -0.877 54.027 54.840 0.107 0.000 0.815 12 L CB 1.582 43.649 42.059 0.013 0.000 1.268 12 L HN 0.335 nan 8.230 nan 0.000 0.428 13 E N 0.573 120.902 120.200 0.214 0.000 2.803 13 E HA 0.815 5.167 4.350 0.004 0.000 0.250 13 E C -0.023 176.693 176.600 0.193 0.000 1.102 13 E CA -0.456 56.044 56.400 0.167 0.000 1.017 13 E CB 1.681 31.426 29.700 0.074 0.000 1.346 13 E HN 0.749 nan 8.360 nan 0.000 0.532 14 G N 0.004 108.802 108.800 -0.003 0.000 2.247 14 G HA2 -0.082 3.880 3.960 0.004 0.000 0.229 14 G HA3 -0.082 3.880 3.960 0.004 0.000 0.229 14 G C -1.009 173.891 174.900 -0.000 0.000 1.345 14 G CA -0.485 44.614 45.100 -0.002 0.000 1.100 14 G HN 0.423 nan 8.290 nan 0.000 0.473 15 R N 0.000 120.500 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535