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 2hwl_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.742 27.740 0.004 0.000 2.134 2 G N 1.061 109.865 108.800 0.006 0.000 2.196 2 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.268 2 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.268 2 G C -0.215 174.691 174.900 0.010 0.000 0.975 2 G CA 0.814 45.916 45.100 0.003 0.000 0.648 2 G HN 1.400 nan 8.290 nan 0.000 0.538 3 L N 1.210 122.445 121.223 0.019 0.000 2.283 3 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 3 L C 0.876 177.775 176.870 0.049 0.000 1.033 3 L CA -0.899 53.961 54.840 0.033 0.000 0.848 3 L CB 1.025 43.102 42.059 0.029 0.000 1.226 3 L HN 0.087 nan 8.230 nan 0.000 0.429 4 R N 3.710 124.252 120.500 0.071 0.000 2.421 4 R HA 0.051 4.391 4.340 -0.000 0.000 0.305 4 R C -1.499 174.883 176.300 0.137 0.000 1.039 4 R CA -1.409 54.760 56.100 0.114 0.000 1.003 4 R CB 0.366 30.760 30.300 0.156 0.000 0.959 4 R HN 0.316 nan 8.270 nan 0.000 0.427 5 P HA -0.205 nan 4.420 nan 0.000 0.216 5 P C 0.571 177.900 177.300 0.049 0.000 1.154 5 P CA 1.428 64.566 63.100 0.063 0.000 0.865 5 P CB 0.185 31.913 31.700 0.047 0.000 0.789 6 L N -4.179 117.094 121.223 0.083 0.000 2.612 6 L HA 0.138 4.478 4.340 -0.000 0.000 0.230 6 L C 1.143 177.811 176.870 -0.337 0.000 1.140 6 L CA 0.328 55.115 54.840 -0.088 0.000 0.896 6 L CB -0.263 41.745 42.059 -0.085 0.000 1.065 6 L HN -0.022 nan 8.230 nan 0.000 0.447 7 F N -0.943 119.007 119.950 -0.000 0.000 1.963 7 F HA 0.126 4.653 4.527 -0.000 0.000 0.218 7 F C 2.046 177.846 175.800 -0.000 0.000 1.249 7 F CA -0.354 57.646 58.000 -0.000 0.000 1.294 7 F CB -0.106 38.894 39.000 -0.000 0.000 1.877 7 F HN -0.303 nan 8.300 nan 0.000 0.210 8 E N 1.252 121.591 120.200 0.232 0.000 2.065 8 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 8 E C 1.757 178.399 176.600 0.070 0.000 1.016 8 E CA 1.634 58.103 56.400 0.116 0.000 0.818 8 E CB -0.266 29.483 29.700 0.083 0.000 0.749 8 E HN 0.104 nan 8.360 nan 0.000 0.453 9 K N 0.387 120.825 120.400 0.064 0.000 2.281 9 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 9 K C 0.858 177.464 176.600 0.010 0.000 1.046 9 K CA 1.004 57.310 56.287 0.032 0.000 0.938 9 K CB -0.003 32.515 32.500 0.029 0.000 0.737 9 K HN 0.161 nan 8.250 nan 0.000 0.458 10 K N 0.194 120.593 120.400 -0.002 0.000 2.618 10 K HA 0.152 4.472 4.320 -0.000 0.000 0.207 10 K C -0.169 176.417 176.600 -0.024 0.000 1.058 10 K CA -0.091 56.176 56.287 -0.032 0.000 1.086 10 K CB 0.671 33.120 32.500 -0.084 0.000 0.827 10 K HN -0.141 nan 8.250 nan 0.000 0.481 11 S N 0.935 116.638 115.700 0.006 0.000 3.419 11 S HA -0.163 4.307 4.470 -0.000 0.000 0.350 11 S C -0.162 174.449 174.600 0.018 0.000 1.128 11 S CA 0.681 58.891 58.200 0.016 0.000 0.999 11 S CB -0.748 62.455 63.200 0.006 0.000 0.923 11 S HN 0.212 nan 8.310 nan 0.000 0.522 12 L N 0.734 121.968 121.223 0.019 0.000 2.334 12 L HA 0.683 5.022 4.340 -0.000 0.000 0.272 12 L C 0.722 177.705 176.870 0.189 0.000 1.020 12 L CA -0.143 54.709 54.840 0.019 0.000 0.812 12 L CB 1.201 43.166 42.059 -0.157 0.000 1.264 12 L HN 0.198 nan 8.230 nan 0.000 0.439 13 E N -0.202 120.134 120.200 0.226 0.000 2.586 13 E HA 0.328 4.678 4.350 -0.000 0.000 0.232 13 E C -0.966 175.883 176.600 0.415 0.000 0.854 13 E CA -0.867 55.709 56.400 0.293 0.000 0.938 13 E CB 0.862 30.642 29.700 0.132 0.000 1.518 13 E HN 0.575 nan 8.360 nan 0.000 0.400 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683