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 2dyp_1_C DATA FIRST_RESID 1 DATA SEQUENCE RIIPRHLQL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.309 176.300 0.014 0.000 0.893 1 R CA 0.000 56.106 56.100 0.010 0.000 0.921 1 R CB 0.000 30.305 30.300 0.009 0.000 0.687 2 I N 5.048 125.630 120.570 0.019 0.000 2.472 2 I HA 0.298 4.468 4.170 0.001 0.000 0.290 2 I C 0.632 176.769 176.117 0.032 0.000 1.016 2 I CA -0.692 60.626 61.300 0.029 0.000 1.348 2 I CB 0.827 38.851 38.000 0.040 0.000 1.417 2 I HN 0.721 nan 8.210 nan 0.000 0.521 3 I N 8.723 129.315 120.570 0.036 0.000 2.932 3 I HA -0.022 4.149 4.170 0.001 0.000 0.295 3 I C -1.469 174.680 176.117 0.052 0.000 1.227 3 I CA -0.778 60.543 61.300 0.035 0.000 1.429 3 I CB 0.928 38.944 38.000 0.026 0.000 1.339 3 I HN 0.612 nan 8.210 nan 0.000 0.589 4 P HA -0.045 nan 4.420 nan 0.000 0.216 4 P C -0.543 176.793 177.300 0.060 0.000 1.153 4 P CA 1.306 64.430 63.100 0.040 0.000 0.848 4 P CB 0.232 31.947 31.700 0.026 0.000 0.787 5 R N -1.947 118.601 120.500 0.079 0.000 2.867 5 R HA 0.479 4.819 4.340 0.001 0.000 0.268 5 R C -0.541 175.881 176.300 0.202 0.000 1.014 5 R CA -0.904 55.263 56.100 0.111 0.000 0.946 5 R CB 0.141 30.480 30.300 0.065 0.000 1.208 5 R HN 0.066 nan 8.270 nan 0.000 0.477 6 H N -0.010 119.060 119.070 -0.000 0.000 2.502 6 H HA 0.442 4.998 4.556 -0.000 0.000 0.338 6 H C 0.001 175.329 175.328 -0.000 0.000 1.155 6 H CA -0.560 55.488 56.048 -0.000 0.000 1.237 6 H CB 0.903 30.665 29.762 -0.000 0.000 1.534 6 H HN 0.214 nan 8.280 nan 0.000 0.523 7 L N 2.021 123.283 121.223 0.065 0.000 2.456 7 L HA 0.095 4.435 4.340 0.001 0.000 0.272 7 L C 0.356 177.256 176.870 0.051 0.000 1.189 7 L CA 0.065 54.926 54.840 0.036 0.000 0.846 7 L CB 0.275 42.334 42.059 -0.001 0.000 1.111 7 L HN 0.454 nan 8.230 nan 0.000 0.475 8 Q N 3.833 123.654 119.800 0.035 0.000 2.441 8 Q HA 0.355 4.695 4.340 0.001 0.000 0.234 8 Q C -0.412 175.601 176.000 0.021 0.000 1.078 8 Q CA -0.266 55.554 55.803 0.030 0.000 0.907 8 Q CB 0.804 29.555 28.738 0.022 0.000 1.269 8 Q HN 0.481 nan 8.270 nan 0.000 0.502 9 L N 0.000 121.236 121.223 0.022 0.000 2.949 9 L HA 0.000 4.340 4.340 0.001 0.000 0.249 9 L CA 0.000 54.849 54.840 0.014 0.000 0.813 9 L CB 0.000 42.068 42.059 0.016 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502