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 3edx_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKD 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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.739 109.545 108.800 0.011 0.000 2.228 2 G HA2 -0.228 3.732 3.960 0.000 0.000 0.270 2 G HA3 -0.228 3.732 3.960 0.000 0.000 0.270 2 G C -0.193 174.718 174.900 0.018 0.000 0.976 2 G CA 0.899 46.006 45.100 0.011 0.000 0.636 2 G HN 1.378 nan 8.290 nan 0.000 0.542 3 L N 0.977 122.215 121.223 0.026 0.000 2.265 3 L HA 0.493 4.833 4.340 0.000 0.000 0.289 3 L C 0.794 177.697 176.870 0.056 0.000 1.033 3 L CA -0.862 54.001 54.840 0.038 0.000 0.814 3 L CB 1.270 43.348 42.059 0.031 0.000 1.203 3 L HN 0.071 nan 8.230 nan 0.000 0.423 4 R N 4.140 124.693 120.500 0.089 0.000 2.267 4 R HA 0.170 4.510 4.340 0.000 0.000 0.319 4 R C -1.619 174.758 176.300 0.128 0.000 1.067 4 R CA -1.605 54.577 56.100 0.137 0.000 0.936 4 R CB 0.726 31.167 30.300 0.236 0.000 1.006 4 R HN 0.326 nan 8.270 nan 0.000 0.452 5 P HA -0.197 nan 4.420 nan 0.000 0.217 5 P C 0.483 177.770 177.300 -0.021 0.000 1.148 5 P CA 1.421 64.538 63.100 0.028 0.000 0.834 5 P CB 0.238 31.950 31.700 0.019 0.000 0.783 6 L N -4.556 116.640 121.223 -0.046 0.000 2.628 6 L HA 0.193 4.533 4.340 0.000 0.000 0.229 6 L C 1.033 177.520 176.870 -0.638 0.000 1.137 6 L CA 0.192 54.847 54.840 -0.308 0.000 0.909 6 L CB -0.151 41.673 42.059 -0.391 0.000 1.137 6 L HN -0.030 nan 8.230 nan 0.000 0.470 7 F N -0.643 119.307 119.950 -0.000 0.000 1.939 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.225 7 F C 2.106 177.906 175.800 -0.000 0.000 1.213 7 F CA -0.231 57.769 58.000 -0.000 0.000 1.303 7 F CB -0.089 38.911 39.000 -0.000 0.000 1.808 7 F HN -0.283 nan 8.300 nan 0.000 0.329 8 E N 1.110 121.446 120.200 0.226 0.000 2.070 8 E HA -0.161 4.189 4.350 0.000 0.000 0.197 8 E C 1.806 178.446 176.600 0.067 0.000 1.004 8 E CA 1.389 57.858 56.400 0.115 0.000 0.805 8 E CB -0.189 29.563 29.700 0.086 0.000 0.744 8 E HN 0.063 nan 8.360 nan 0.000 0.451 9 K N 0.477 120.910 120.400 0.055 0.000 2.280 9 K HA -0.084 4.236 4.320 0.000 0.000 0.202 9 K C 1.182 177.786 176.600 0.007 0.000 1.047 9 K CA 0.951 57.253 56.287 0.024 0.000 0.942 9 K CB 0.040 32.550 32.500 0.016 0.000 0.739 9 K HN 0.137 nan 8.250 nan 0.000 0.457 10 K N -0.044 120.356 120.400 -0.001 0.000 2.373 10 K HA 0.128 4.448 4.320 0.000 0.000 0.202 10 K C -0.104 176.494 176.600 -0.004 0.000 1.025 10 K CA -0.029 56.244 56.287 -0.023 0.000 1.115 10 K CB 0.590 33.045 32.500 -0.075 0.000 0.858 10 K HN -0.132 nan 8.250 nan 0.000 0.525 11 S N 0.971 116.685 115.700 0.024 0.000 3.587 11 S HA -0.146 4.324 4.470 0.000 0.000 0.337 11 S C -0.380 174.245 174.600 0.043 0.000 1.119 11 S CA 0.540 58.760 58.200 0.033 0.000 0.976 11 S CB -0.842 62.369 63.200 0.018 0.000 0.922 11 S HN 0.158 nan 8.310 nan 0.000 0.503 12 L N 0.640 121.902 121.223 0.064 0.000 2.330 12 L HA 0.678 5.018 4.340 0.000 0.000 0.271 12 L C 0.569 177.584 176.870 0.240 0.000 1.013 12 L CA -0.018 54.877 54.840 0.091 0.000 0.816 12 L CB 1.342 43.394 42.059 -0.011 0.000 1.287 12 L HN 0.060 nan 8.230 nan 0.000 0.435 13 K N 0.124 120.670 120.400 0.243 0.000 2.082 13 K HA 0.568 4.888 4.320 0.000 0.000 0.246 13 K C -1.217 175.532 176.600 0.248 0.000 1.061 13 K CA -0.922 55.505 56.287 0.233 0.000 0.952 13 K CB 0.991 33.547 32.500 0.093 0.000 1.513 13 K HN 0.481 nan 8.250 nan 0.000 0.631 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683