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 1k74_1_B DATA FIRST_RESID 630 DATA SEQUENCE HKILHRLLQE 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 630 H HA 0.000 nan 4.556 nan 0.000 0.296 630 H C 0.000 175.354 175.328 0.043 0.000 0.993 630 H CA 0.000 56.063 56.048 0.025 0.000 1.023 630 H CB 0.000 29.790 29.762 0.046 0.000 1.292 631 K N 1.789 122.233 120.400 0.074 0.000 1.990 631 K HA -0.194 4.127 4.320 0.000 0.000 0.225 631 K C 1.758 178.422 176.600 0.107 0.000 1.053 631 K CA 2.308 58.635 56.287 0.067 0.000 0.982 631 K CB -1.116 31.402 32.500 0.029 0.000 0.734 631 K HN 0.574 nan 8.250 nan 0.000 0.448 632 I N 0.508 121.130 120.570 0.086 0.000 2.074 632 I HA -0.311 3.859 4.170 0.000 0.000 0.238 632 I C 2.697 178.864 176.117 0.083 0.000 1.037 632 I CA 1.814 63.158 61.300 0.073 0.000 1.301 632 I CB -0.445 37.589 38.000 0.055 0.000 1.016 632 I HN 0.405 nan 8.210 nan 0.000 0.400 633 L N 0.496 121.776 121.223 0.095 0.000 2.012 633 L HA -0.299 4.041 4.340 0.000 0.000 0.210 633 L C 2.728 179.642 176.870 0.073 0.000 1.073 633 L CA 2.207 57.086 54.840 0.065 0.000 0.748 633 L CB -1.311 40.771 42.059 0.038 0.000 0.891 633 L HN 0.478 nan 8.230 nan 0.000 0.431 634 H N 0.224 119.323 119.070 0.048 0.000 2.353 634 H HA -0.168 4.388 4.556 0.000 0.000 0.300 634 H C 2.408 177.752 175.328 0.027 0.000 1.090 634 H CA 1.728 57.800 56.048 0.041 0.000 1.327 634 H CB 0.141 29.945 29.762 0.069 0.000 1.383 634 H HN 0.304 nan 8.280 nan 0.000 0.508 635 R N 0.374 120.979 120.500 0.175 0.000 2.070 635 R HA -0.097 4.243 4.340 0.000 0.000 0.232 635 R C 2.805 179.121 176.300 0.026 0.000 1.138 635 R CA 1.281 57.445 56.100 0.108 0.000 0.936 635 R CB -0.362 29.994 30.300 0.092 0.000 0.839 635 R HN 0.303 nan 8.270 nan 0.000 0.429 636 L N 0.902 122.138 121.223 0.021 0.000 2.137 636 L HA -0.244 4.096 4.340 0.000 0.000 0.213 636 L C 2.428 179.282 176.870 -0.026 0.000 1.085 636 L CA 1.227 56.067 54.840 -0.000 0.000 0.760 636 L CB -0.376 41.686 42.059 0.004 0.000 0.893 636 L HN 0.301 nan 8.230 nan 0.000 0.434 637 L N -0.428 120.762 121.223 -0.056 0.000 2.313 637 L HA -0.134 4.206 4.340 0.000 0.000 0.214 637 L C 2.301 179.112 176.870 -0.098 0.000 1.119 637 L CA 0.618 55.408 54.840 -0.084 0.000 0.809 637 L CB -0.208 41.779 42.059 -0.120 0.000 0.933 637 L HN 0.450 nan 8.230 nan 0.000 0.449 638 Q N 0.795 120.530 119.800 -0.109 0.000 2.228 638 Q HA 0.066 4.406 4.340 0.000 0.000 0.211 638 Q C 0.044 176.023 176.000 -0.036 0.000 0.890 638 Q CA -0.213 55.538 55.803 -0.086 0.000 0.953 638 Q CB 0.116 28.795 28.738 -0.099 0.000 1.053 638 Q HN 0.555 nan 8.270 nan 0.000 0.471 639 E N 0.000 120.183 120.200 -0.028 0.000 2.725 639 E HA 0.000 4.350 4.350 0.000 0.000 0.291 639 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 639 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 639 E HN 0.000 nan 8.360 nan 0.000 0.440