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 1toc_1_G 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 0.014 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.628 109.436 108.800 0.014 0.000 2.121 2 G HA2 0.027 3.987 3.960 -0.000 0.000 0.254 2 G HA3 0.027 3.987 3.960 -0.000 0.000 0.254 2 G C -0.578 174.336 174.900 0.023 0.000 0.763 2 G CA 1.290 46.400 45.100 0.017 0.000 1.006 2 G HN 1.155 nan 8.290 nan 0.000 0.415 3 L N 0.017 121.258 121.223 0.030 0.000 2.504 3 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 3 L C 0.471 177.373 176.870 0.054 0.000 0.975 3 L CA -0.809 54.055 54.840 0.040 0.000 0.864 3 L CB 1.587 43.665 42.059 0.031 0.000 1.212 3 L HN 0.191 nan 8.230 nan 0.000 0.416 4 R N 3.792 124.344 120.500 0.086 0.000 2.370 4 R HA 0.122 4.462 4.340 -0.000 0.000 0.309 4 R C -1.733 174.623 176.300 0.094 0.000 1.059 4 R CA -1.493 54.681 56.100 0.123 0.000 0.981 4 R CB 0.484 30.927 30.300 0.238 0.000 0.972 4 R HN 0.283 nan 8.270 nan 0.000 0.437 5 P HA -0.210 nan 4.420 nan 0.000 0.212 5 P C 0.964 178.230 177.300 -0.056 0.000 1.178 5 P CA 1.125 64.223 63.100 -0.004 0.000 0.915 5 P CB 0.135 31.826 31.700 -0.014 0.000 0.788 6 L N -2.885 118.259 121.223 -0.131 0.000 2.721 6 L HA -0.088 4.252 4.340 -0.000 0.000 0.241 6 L C 0.879 177.326 176.870 -0.705 0.000 1.168 6 L CA 0.862 55.474 54.840 -0.380 0.000 0.866 6 L CB -0.294 41.487 42.059 -0.463 0.000 0.996 6 L HN -0.028 nan 8.230 nan 0.000 0.451 7 F N -2.359 117.591 119.950 -0.000 0.000 1.855 7 F HA 0.070 4.597 4.527 -0.000 0.000 0.228 7 F C 2.005 177.805 175.800 -0.000 0.000 1.236 7 F CA -0.315 57.685 58.000 -0.000 0.000 1.308 7 F CB -0.200 38.800 39.000 -0.000 0.000 1.877 7 F HN -0.295 nan 8.300 nan 0.000 0.272 8 E N 1.242 121.578 120.200 0.226 0.000 2.058 8 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 8 E C 1.900 178.542 176.600 0.070 0.000 0.997 8 E CA 1.547 58.017 56.400 0.118 0.000 0.801 8 E CB -0.135 29.618 29.700 0.088 0.000 0.746 8 E HN 0.143 nan 8.360 nan 0.000 0.450 9 K N 0.654 121.086 120.400 0.053 0.000 1.985 9 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 9 K C 2.093 178.700 176.600 0.013 0.000 1.047 9 K CA 1.136 57.437 56.287 0.024 0.000 0.932 9 K CB -0.473 32.033 32.500 0.010 0.000 0.716 9 K HN 0.054 nan 8.250 nan 0.000 0.439 10 K N 1.147 121.545 120.400 -0.003 0.000 2.442 10 K HA -0.145 4.175 4.320 -0.000 0.000 0.198 10 K C -0.142 176.463 176.600 0.007 0.000 1.044 10 K CA 0.765 57.040 56.287 -0.020 0.000 0.948 10 K CB 0.159 32.615 32.500 -0.073 0.000 0.762 10 K HN 0.162 nan 8.250 nan 0.000 0.472 11 Q N -1.194 118.628 119.800 0.037 0.000 2.504 11 Q HA -0.141 4.199 4.340 -0.000 0.000 0.274 11 Q C -1.093 174.948 176.000 0.067 0.000 1.103 11 Q CA 0.728 56.559 55.803 0.048 0.000 0.962 11 Q CB -2.522 26.232 28.738 0.028 0.000 1.322 11 Q HN 0.131 nan 8.270 nan 0.000 0.500 12 V N 1.169 121.150 119.914 0.113 0.000 2.555 12 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 12 V C 0.456 176.719 176.094 0.280 0.000 1.038 12 V CA -0.765 61.629 62.300 0.157 0.000 0.887 12 V CB 1.048 32.945 31.823 0.124 0.000 0.991 12 V HN -0.275 nan 8.190 nan 0.000 0.434 13 Q N 1.418 121.326 119.800 0.181 0.000 2.547 13 Q HA 0.260 4.600 4.340 -0.000 0.000 0.181 13 Q C -0.154 175.879 176.000 0.055 0.000 1.005 13 Q CA -0.812 55.047 55.803 0.094 0.000 1.005 13 Q CB 0.697 29.451 28.738 0.027 0.000 1.574 13 Q HN 0.171 nan 8.270 nan 0.000 0.499 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