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 2g1t_1_H DATA FIRST_RESID 104 DATA SEQUENCE EEIFGEFE 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.616 176.600 0.027 0.000 1.382 104 E CA 0.000 56.410 56.400 0.017 0.000 0.976 104 E CB 0.000 29.705 29.700 0.008 0.000 0.812 105 E N 1.023 121.245 120.200 0.037 0.000 2.360 105 E HA 0.142 4.492 4.350 -0.000 0.000 0.269 105 E C 0.421 177.050 176.600 0.048 0.000 1.022 105 E CA 0.124 56.562 56.400 0.063 0.000 0.887 105 E CB 1.056 30.801 29.700 0.074 0.000 0.990 105 E HN 0.396 nan 8.360 nan 0.000 0.426 106 I N 1.910 122.523 120.570 0.072 0.000 2.585 106 I HA -0.046 4.124 4.170 -0.000 0.000 0.254 106 I C 0.468 176.479 176.117 -0.176 0.000 1.129 106 I CA 0.417 61.678 61.300 -0.066 0.000 1.455 106 I CB 0.213 38.148 38.000 -0.108 0.000 1.111 106 I HN 0.359 nan 8.210 nan 0.000 0.433 107 F N 0.944 120.900 119.950 0.009 0.000 2.385 107 F HA 0.582 5.109 4.527 0.000 0.000 0.336 107 F C 0.744 176.557 175.800 0.023 0.000 1.100 107 F CA -0.525 57.484 58.000 0.015 0.000 1.116 107 F CB 1.261 40.270 39.000 0.015 0.000 1.166 107 F HN -0.182 nan 8.300 nan 0.000 0.511 108 G N 1.677 110.587 108.800 0.183 0.000 2.690 108 G HA2 0.452 4.412 3.960 -0.000 0.000 0.293 108 G HA3 0.452 4.412 3.960 -0.000 0.000 0.293 108 G C -1.673 173.322 174.900 0.157 0.000 1.399 108 G CA -0.787 44.397 45.100 0.140 0.000 0.890 108 G HN 0.354 nan 8.290 nan 0.000 0.485 109 E N -0.191 120.092 120.200 0.138 0.000 2.301 109 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 109 E C -1.573 175.143 176.600 0.193 0.000 1.030 109 E CA -0.289 56.193 56.400 0.137 0.000 0.852 109 E CB 2.484 32.231 29.700 0.079 0.000 1.060 109 E HN 0.280 nan 8.360 nan 0.000 0.401 110 F N 1.498 121.465 119.950 0.027 0.000 2.573 110 F HA 0.221 4.747 4.527 -0.000 0.000 0.316 110 F C -0.023 175.786 175.800 0.015 0.000 1.148 110 F CA -0.615 57.395 58.000 0.017 0.000 0.940 110 F CB 1.444 40.451 39.000 0.012 0.000 1.214 110 F HN 0.381 nan 8.300 nan 0.000 0.448 111 E N 0.000 119.755 120.200 -0.742 0.000 2.725 111 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 111 E CA 0.000 56.116 56.400 -0.473 0.000 0.976 111 E CB 0.000 29.500 29.700 -0.333 0.000 0.812 111 E HN 0.000 nan 8.360 nan 0.000 0.440