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 2r05_1_B DATA FIRST_RESID 34 DATA SEQUENCE ELYPLASLRS L 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.596 176.600 -0.007 0.000 1.382 34 E CA 0.000 56.406 56.400 0.009 0.000 0.976 34 E CB 0.000 29.709 29.700 0.016 0.000 0.812 35 L N 2.364 123.594 121.223 0.011 0.000 1.984 35 L HA 0.286 4.626 4.340 0.000 0.000 0.207 35 L C 0.012 176.805 176.870 -0.129 0.000 1.111 35 L CA 1.491 56.304 54.840 -0.043 0.000 0.770 35 L CB -0.366 41.722 42.059 0.050 0.000 0.900 35 L HN 0.687 nan 8.230 nan 0.000 0.441 36 Y N 0.922 121.222 120.300 -0.000 0.000 2.301 36 Y HA 0.287 4.837 4.550 -0.000 0.000 0.325 36 Y C -1.688 174.212 175.900 -0.000 0.000 1.203 36 Y CA -2.280 55.820 58.100 -0.000 0.000 1.255 36 Y CB -0.150 38.310 38.460 -0.000 0.000 1.232 36 Y HN 0.257 nan 8.280 nan 0.000 0.501 37 P HA 0.092 nan 4.420 nan 0.000 0.237 37 P C 0.217 177.564 177.300 0.078 0.000 1.788 37 P CA 0.372 63.515 63.100 0.073 0.000 1.061 37 P CB -0.217 31.511 31.700 0.047 0.000 1.967 38 L N 0.622 121.894 121.223 0.081 0.000 2.456 38 L HA -0.105 4.235 4.340 0.000 0.000 0.224 38 L C 2.365 179.256 176.870 0.035 0.000 1.148 38 L CA 0.984 55.857 54.840 0.054 0.000 0.825 38 L CB -0.487 41.601 42.059 0.050 0.000 0.937 38 L HN 0.175 nan 8.230 nan 0.000 0.450 39 A N -0.674 122.165 122.820 0.032 0.000 1.855 39 A HA -0.125 4.195 4.320 0.000 0.000 0.213 39 A C 2.504 180.099 177.584 0.019 0.000 1.195 39 A CA 1.625 53.675 52.037 0.021 0.000 0.610 39 A CB -0.494 18.517 19.000 0.018 0.000 0.837 39 A HN 0.292 nan 8.150 nan 0.000 0.444 40 S N -0.356 115.356 115.700 0.022 0.000 2.382 40 S HA -0.149 4.322 4.470 0.000 0.000 0.228 40 S C 1.885 176.497 174.600 0.019 0.000 1.027 40 S CA 1.529 59.741 58.200 0.019 0.000 0.991 40 S CB -0.415 62.798 63.200 0.020 0.000 0.823 40 S HN 0.490 nan 8.310 nan 0.000 0.469 41 L N 1.777 123.015 121.223 0.025 0.000 2.027 41 L HA 0.029 4.369 4.340 0.000 0.000 0.206 41 L C 2.258 179.136 176.870 0.014 0.000 1.074 41 L CA 1.660 56.513 54.840 0.021 0.000 0.745 41 L CB -0.338 41.736 42.059 0.025 0.000 0.898 41 L HN 0.082 nan 8.230 nan 0.000 0.433 42 R N -0.347 120.162 120.500 0.014 0.000 2.096 42 R HA -0.029 4.311 4.340 0.000 0.000 0.235 42 R C 1.164 177.469 176.300 0.008 0.000 1.127 42 R CA 1.184 57.290 56.100 0.010 0.000 0.968 42 R CB -0.448 29.858 30.300 0.010 0.000 0.861 42 R HN 0.578 nan 8.270 nan 0.000 0.440 43 S N 0.857 116.562 115.700 0.009 0.000 3.983 43 S HA 0.354 4.824 4.470 0.000 0.000 0.194 43 S C -0.194 174.410 174.600 0.007 0.000 1.464 43 S CA -0.353 57.851 58.200 0.007 0.000 1.021 43 S CB 0.006 63.211 63.200 0.007 0.000 1.424 43 S HN 0.034 nan 8.310 nan 0.000 0.473 44 L N 0.000 121.227 121.223 0.006 0.000 0.000 44 L HA 0.000 4.340 4.340 0.000 0.000 0.000 44 L CA 0.000 54.844 54.840 0.006 0.000 0.000 44 L CB 0.000 42.064 42.059 0.008 0.000 0.000 44 L HN 0.000 nan 8.230 nan 0.000 0.000