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 1id5_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQE 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 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.294 109.103 108.800 0.013 0.000 2.212 2 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.267 2 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.267 2 G C -0.592 174.320 174.900 0.021 0.000 1.002 2 G CA 0.820 45.928 45.100 0.013 0.000 0.729 2 G HN 1.372 nan 8.290 nan 0.000 0.517 3 L N 0.811 122.052 121.223 0.029 0.000 2.337 3 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 3 L C 0.883 177.789 176.870 0.060 0.000 1.018 3 L CA -0.950 53.914 54.840 0.041 0.000 0.876 3 L CB 1.045 43.123 42.059 0.031 0.000 1.236 3 L HN 0.205 nan 8.230 nan 0.000 0.436 4 R N 4.372 124.928 120.500 0.094 0.000 2.449 4 R HA 0.112 4.452 4.340 -0.000 0.000 0.296 4 R C -1.417 174.960 176.300 0.129 0.000 1.047 4 R CA -1.295 54.891 56.100 0.144 0.000 1.018 4 R CB 0.269 30.725 30.300 0.260 0.000 0.962 4 R HN 0.333 nan 8.270 nan 0.000 0.428 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.513 177.791 177.300 -0.037 0.000 1.153 5 P CA 1.151 64.263 63.100 0.020 0.000 0.858 5 P CB 0.225 31.931 31.700 0.010 0.000 0.789 6 L N -3.305 117.863 121.223 -0.092 0.000 2.627 6 L HA 0.171 4.511 4.340 -0.000 0.000 0.232 6 L C 0.894 177.292 176.870 -0.786 0.000 1.150 6 L CA 1.107 55.709 54.840 -0.396 0.000 0.917 6 L CB -1.072 40.690 42.059 -0.496 0.000 1.104 6 L HN -0.064 nan 8.230 nan 0.000 0.445 7 F N -2.096 117.854 119.950 -0.000 0.000 1.855 7 F HA 0.122 4.649 4.527 -0.000 0.000 0.228 7 F C 2.011 177.811 175.800 -0.000 0.000 1.236 7 F CA -0.247 57.753 58.000 -0.000 0.000 1.308 7 F CB -0.064 38.936 39.000 -0.000 0.000 1.877 7 F HN -0.231 nan 8.300 nan 0.000 0.272 8 E N 1.114 121.449 120.200 0.224 0.000 2.051 8 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 8 E C 1.327 177.967 176.600 0.067 0.000 0.991 8 E CA 1.389 57.858 56.400 0.115 0.000 0.799 8 E CB -0.226 29.526 29.700 0.085 0.000 0.748 8 E HN 0.225 nan 8.360 nan 0.000 0.449 9 K N 0.163 120.596 120.400 0.055 0.000 2.569 9 K HA 0.027 4.347 4.320 -0.000 0.000 0.193 9 K C 1.043 177.646 176.600 0.004 0.000 1.026 9 K CA 0.329 56.631 56.287 0.024 0.000 1.093 9 K CB 0.169 32.680 32.500 0.018 0.000 0.849 9 K HN -0.090 nan 8.250 nan 0.000 0.509 10 K N 0.532 120.934 120.400 0.003 0.000 2.589 10 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 10 K C -0.526 176.070 176.600 -0.005 0.000 1.114 10 K CA 0.016 56.289 56.287 -0.024 0.000 1.070 10 K CB 0.641 33.092 32.500 -0.082 0.000 0.860 10 K HN -0.126 nan 8.250 nan 0.000 0.536 11 Q N -0.092 119.720 119.800 0.021 0.000 2.435 11 Q HA -0.184 4.156 4.340 -0.000 0.000 0.312 11 Q C -0.837 175.187 176.000 0.041 0.000 1.333 11 Q CA 1.187 57.008 55.803 0.030 0.000 0.883 11 Q CB -1.991 26.757 28.738 0.016 0.000 1.170 11 Q HN 0.287 nan 8.270 nan 0.000 0.443 12 V N -0.732 119.228 119.914 0.076 0.000 2.841 12 V HA 0.426 4.546 4.120 -0.000 0.000 0.310 12 V C -0.056 176.183 176.094 0.241 0.000 1.090 12 V CA -0.548 61.818 62.300 0.110 0.000 0.930 12 V CB 2.309 34.159 31.823 0.046 0.000 1.014 12 V HN 0.400 nan 8.190 nan 0.000 0.425 13 Q N 1.960 121.880 119.800 0.200 0.000 2.665 13 Q HA 0.470 4.810 4.340 -0.000 0.000 0.176 13 Q C -0.299 175.820 176.000 0.198 0.000 1.025 13 Q CA -0.843 55.061 55.803 0.168 0.000 0.953 13 Q CB 0.448 29.227 28.738 0.067 0.000 2.143 13 Q HN 0.874 nan 8.270 nan 0.000 0.464 14 E N 0.000 120.198 120.200 -0.003 0.000 2.725 14 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 14 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 14 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 14 E HN 0.000 nan 8.360 nan 0.000 0.440