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 3myj_1_C DATA FIRST_RESID 1 DATA SEQUENCE YMFPNAPYL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.922 175.900 0.037 0.000 1.272 1 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 1 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 2 M N 5.348 124.813 119.600 -0.225 0.000 2.226 2 M HA 0.176 4.656 4.480 0.001 0.000 0.324 2 M C -0.115 176.147 176.300 -0.062 0.000 1.112 2 M CA -0.199 55.040 55.300 -0.101 0.000 1.176 2 M CB 0.417 32.945 32.600 -0.120 0.000 1.430 2 M HN 0.701 nan 8.290 nan 0.000 0.462 3 F N 3.154 123.066 119.950 -0.063 0.000 2.518 3 F HA 0.162 4.689 4.527 0.001 0.000 0.359 3 F C -1.694 174.060 175.800 -0.077 0.000 1.118 3 F CA -1.478 56.503 58.000 -0.032 0.000 1.287 3 F CB 0.400 39.390 39.000 -0.016 0.000 1.132 3 F HN 0.408 nan 8.300 nan 0.000 0.587 4 P HA -0.068 nan 4.420 nan 0.000 0.216 4 P C -1.013 176.055 177.300 -0.387 0.000 1.153 4 P CA 1.352 64.152 63.100 -0.501 0.000 0.848 4 P CB 0.068 31.477 31.700 -0.486 0.000 0.787 5 N N -0.769 117.645 118.700 -0.477 0.000 2.443 5 N HA 0.524 5.265 4.740 0.001 0.000 0.293 5 N C -0.965 174.595 175.510 0.084 0.000 1.159 5 N CA -0.837 52.125 53.050 -0.147 0.000 0.904 5 N CB 0.994 39.417 38.487 -0.105 0.000 1.214 5 N HN -0.133 nan 8.380 nan 0.000 0.513 6 A N 1.103 123.911 122.820 -0.021 0.000 2.258 6 A HA 0.498 4.818 4.320 0.001 0.000 0.316 6 A C -2.245 175.273 177.584 -0.110 0.000 1.279 6 A CA -1.315 50.715 52.037 -0.010 0.000 0.876 6 A CB -0.127 18.844 19.000 -0.047 0.000 1.170 6 A HN 0.587 nan 8.150 nan 0.000 0.520 7 P HA 0.201 nan 4.420 nan 0.000 0.276 7 P C -0.954 176.304 177.300 -0.070 0.000 1.230 7 P CA -0.053 63.010 63.100 -0.062 0.000 0.776 7 P CB 0.191 31.913 31.700 0.036 0.000 0.888 8 Y N 1.477 121.798 120.300 0.034 0.000 2.805 8 Y HA -0.047 4.504 4.550 0.002 0.000 0.331 8 Y C 1.604 177.515 175.900 0.019 0.000 1.241 8 Y CA 0.447 58.561 58.100 0.023 0.000 1.546 8 Y CB -0.518 37.953 38.460 0.017 0.000 1.248 8 Y HN 0.231 nan 8.280 nan 0.000 0.559 9 L N 0.000 121.337 121.223 0.191 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.906 54.840 0.109 0.000 0.813 9 L CB 0.000 42.106 42.059 0.078 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502