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 2zda_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEEX 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 54 G C 0.000 174.955 174.900 0.092 0.000 0.946 54 G CA 0.000 45.174 45.100 0.123 0.000 0.502 55 D N 0.504 120.931 120.400 0.044 0.000 2.342 55 D HA 0.271 4.912 4.640 0.002 0.000 0.221 55 D C 0.043 176.223 176.300 -0.200 0.000 1.101 55 D CA -0.713 53.227 54.000 -0.101 0.000 0.837 55 D CB -0.294 40.392 40.800 -0.190 0.000 0.938 55 D HN 0.191 nan 8.370 nan 0.000 0.508 56 F N 1.846 121.796 119.950 -0.000 0.000 2.438 56 F HA 0.175 4.702 4.527 -0.000 0.000 0.356 56 F C 1.251 177.051 175.800 -0.000 0.000 1.099 56 F CA -0.916 57.084 58.000 -0.000 0.000 1.185 56 F CB 0.823 39.823 39.000 -0.000 0.000 1.115 56 F HN -0.150 nan 8.300 nan 0.000 0.526 57 E N 3.884 124.151 120.200 0.113 0.000 2.415 57 E HA -0.004 4.347 4.350 0.002 0.000 0.262 57 E C -0.354 176.313 176.600 0.113 0.000 1.038 57 E CA -0.795 55.654 56.400 0.083 0.000 0.921 57 E CB 0.578 30.306 29.700 0.047 0.000 0.950 57 E HN 0.495 nan 8.360 nan 0.000 0.438 58 E N 4.656 124.900 120.200 0.072 0.000 2.373 58 E HA 0.117 4.469 4.350 0.002 0.000 0.267 58 E C 0.521 177.149 176.600 0.047 0.000 1.032 58 E CA -0.185 56.250 56.400 0.057 0.000 0.889 58 E CB 0.521 30.244 29.700 0.038 0.000 0.984 58 E HN 0.498 nan 8.360 nan 0.000 0.425 59 I N -1.839 118.753 120.570 0.036 0.000 2.664 59 I HA 0.465 4.636 4.170 0.002 0.000 0.308 59 I C -2.206 173.921 176.117 0.017 0.000 0.984 59 I CA -2.812 58.504 61.300 0.027 0.000 1.213 59 I CB 0.608 38.619 38.000 0.019 0.000 1.379 59 I HN 0.116 nan 8.210 nan 0.000 0.501 60 P HA -0.012 nan 4.420 nan 0.000 0.264 60 P C 0.383 177.686 177.300 0.006 0.000 1.183 60 P CA 0.028 63.133 63.100 0.010 0.000 0.763 60 P CB 0.487 32.192 31.700 0.008 0.000 0.807 61 E N 2.942 123.146 120.200 0.005 0.000 2.204 61 E HA -0.155 4.196 4.350 0.002 0.000 0.195 61 E C 0.439 177.040 176.600 0.001 0.000 0.990 61 E CA 0.500 56.902 56.400 0.003 0.000 0.821 61 E CB -0.120 29.582 29.700 0.003 0.000 0.750 61 E HN 0.582 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.219 121.223 -0.007 0.000 0.000 64 L HA 0.000 4.341 4.340 0.002 0.000 0.000 64 L CA 0.000 54.834 54.840 -0.009 0.000 0.000 64 L CB 0.000 42.054 42.059 -0.009 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000