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 1nro_1_R DATA FIRST_RESID 38 DATA SEQUENCE LDPRPXXXXX XXXKYEPF 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 38 L HA 0.000 nan 4.340 nan 0.000 0.249 38 L C 0.000 176.883 176.870 0.022 0.000 1.165 38 L CA 0.000 54.853 54.840 0.021 0.000 0.813 38 L CB 0.000 42.073 42.059 0.024 0.000 0.961 39 D N -1.416 118.998 120.400 0.022 0.000 2.913 39 D HA 0.236 4.876 4.640 -0.000 0.000 0.293 39 D C -2.306 174.006 176.300 0.020 0.000 1.238 39 D CA -0.270 53.743 54.000 0.022 0.000 0.738 39 D CB 1.078 41.894 40.800 0.026 0.000 1.254 39 D HN 0.091 nan 8.370 nan 0.000 0.429 40 P HA 0.029 nan 4.420 nan 0.000 0.219 40 P C 1.455 178.764 177.300 0.016 0.000 1.150 40 P CA 1.957 65.065 63.100 0.014 0.000 0.814 40 P CB -0.010 31.698 31.700 0.013 0.000 0.787 41 R N 1.001 121.516 120.500 0.026 0.000 2.248 41 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 41 R C -0.409 175.905 176.300 0.023 0.000 1.111 41 R CA 2.180 58.301 56.100 0.036 0.000 0.894 41 R CB -3.461 26.871 30.300 0.053 0.000 0.905 41 R HN 0.426 nan 8.270 nan 0.000 0.426 52 Y N 1.903 122.214 120.300 0.017 0.000 2.519 52 Y HA 0.325 4.875 4.550 -0.000 0.000 0.336 52 Y C -0.116 175.823 175.900 0.065 0.000 1.089 52 Y CA -0.949 57.176 58.100 0.041 0.000 1.025 52 Y CB 2.212 40.687 38.460 0.026 0.000 1.318 52 Y HN 0.087 nan 8.280 nan 0.000 0.452 53 E N 2.831 123.173 120.200 0.236 0.000 3.570 53 E HA 0.166 4.516 4.350 -0.000 0.000 0.298 53 E C -2.046 174.705 176.600 0.252 0.000 1.489 53 E CA -1.241 55.268 56.400 0.182 0.000 1.457 53 E CB -0.206 29.568 29.700 0.124 0.000 1.247 53 E HN 0.370 nan 8.360 nan 0.000 0.778 54 P HA 0.090 nan 4.420 nan 0.000 0.271 54 P C -0.860 176.653 177.300 0.355 0.000 1.244 54 P CA 0.422 63.649 63.100 0.212 0.000 0.793 54 P CB 0.358 32.117 31.700 0.099 0.000 0.984 55 F N 0.000 119.964 119.950 0.023 0.000 0.000 55 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 55 F CA 0.000 58.008 58.000 0.013 0.000 0.000 55 F CB 0.000 39.001 39.000 0.001 0.000 0.000 55 F HN 0.000 nan 8.300 nan 0.000 0.000