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 2hpp_1_L 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 0.000 174.995 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.925 109.730 108.800 0.008 0.000 2.416 2 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.301 2 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.301 2 G C -0.396 174.511 174.900 0.012 0.000 0.985 2 G CA 0.921 46.025 45.100 0.006 0.000 0.934 2 G HN 1.358 nan 8.290 nan 0.000 0.513 3 L N 0.097 121.333 121.223 0.022 0.000 2.417 3 L HA 0.361 4.701 4.340 -0.000 0.000 0.259 3 L C 0.827 177.730 176.870 0.055 0.000 1.023 3 L CA -0.929 53.932 54.840 0.035 0.000 0.901 3 L CB 0.996 43.073 42.059 0.030 0.000 1.227 3 L HN 0.165 nan 8.230 nan 0.000 0.454 4 R N 3.310 123.857 120.500 0.078 0.000 2.522 4 R HA 0.072 4.412 4.340 -0.000 0.000 0.284 4 R C -1.507 174.882 176.300 0.148 0.000 1.032 4 R CA -1.329 54.848 56.100 0.129 0.000 1.049 4 R CB 0.423 30.839 30.300 0.194 0.000 0.956 4 R HN 0.278 nan 8.270 nan 0.000 0.422 5 P HA -0.093 nan 4.420 nan 0.000 0.223 5 P C 0.603 177.920 177.300 0.029 0.000 1.151 5 P CA 1.136 64.272 63.100 0.060 0.000 0.787 5 P CB 0.247 31.970 31.700 0.038 0.000 0.788 6 L N -3.426 117.827 121.223 0.049 0.000 2.628 6 L HA 0.209 4.549 4.340 -0.000 0.000 0.229 6 L C 1.197 177.731 176.870 -0.560 0.000 1.137 6 L CA 0.252 54.969 54.840 -0.205 0.000 0.909 6 L CB -0.254 41.670 42.059 -0.224 0.000 1.137 6 L HN -0.113 nan 8.230 nan 0.000 0.470 7 F N -1.105 118.845 119.950 -0.000 0.000 1.948 7 F HA 0.137 4.664 4.527 -0.000 0.000 0.221 7 F C 2.009 177.809 175.800 -0.000 0.000 1.234 7 F CA -0.348 57.652 58.000 -0.000 0.000 1.301 7 F CB -0.189 38.811 39.000 -0.000 0.000 1.848 7 F HN -0.302 nan 8.300 nan 0.000 0.260 8 E N 0.985 121.343 120.200 0.262 0.000 2.164 8 E HA -0.255 4.095 4.350 -0.000 0.000 0.206 8 E C 1.705 178.352 176.600 0.078 0.000 1.032 8 E CA 1.867 58.344 56.400 0.128 0.000 0.832 8 E CB -0.307 29.446 29.700 0.088 0.000 0.742 8 E HN 0.196 nan 8.360 nan 0.000 0.460 9 K N -0.381 120.059 120.400 0.067 0.000 2.305 9 K HA 0.061 4.381 4.320 -0.000 0.000 0.199 9 K C 1.399 178.002 176.600 0.004 0.000 1.047 9 K CA 0.609 56.914 56.287 0.030 0.000 0.976 9 K CB 0.353 32.869 32.500 0.025 0.000 0.765 9 K HN -0.110 nan 8.250 nan 0.000 0.474 10 K N -0.543 119.848 120.400 -0.015 0.000 2.361 10 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 10 K C 0.124 176.707 176.600 -0.028 0.000 1.032 10 K CA 0.177 56.436 56.287 -0.048 0.000 1.048 10 K CB 0.988 33.420 32.500 -0.114 0.000 0.842 10 K HN -0.061 nan 8.250 nan 0.000 0.526 11 S N 0.929 116.631 115.700 0.004 0.000 3.929 11 S HA -0.101 4.369 4.470 -0.000 0.000 0.351 11 S C -0.500 174.116 174.600 0.027 0.000 1.021 11 S CA 0.071 58.285 58.200 0.024 0.000 1.049 11 S CB -0.910 62.298 63.200 0.012 0.000 0.872 11 S HN 0.078 nan 8.310 nan 0.000 0.479 12 L N 1.477 122.726 121.223 0.043 0.000 2.322 12 L HA 0.709 5.049 4.340 -0.000 0.000 0.269 12 L C 0.964 177.982 176.870 0.246 0.000 1.012 12 L CA -0.317 54.558 54.840 0.059 0.000 0.815 12 L CB 1.261 43.241 42.059 -0.132 0.000 1.295 12 L HN 0.370 nan 8.230 nan 0.000 0.438 13 E N 0.056 120.391 120.200 0.225 0.000 2.664 13 E HA 0.559 4.909 4.350 -0.000 0.000 0.245 13 E C -1.180 175.584 176.600 0.273 0.000 1.016 13 E CA -0.585 55.944 56.400 0.215 0.000 0.963 13 E CB 1.371 31.131 29.700 0.101 0.000 1.360 13 E HN 0.580 nan 8.360 nan 0.000 0.472 14 D N 0.000 120.399 120.400 -0.001 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