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 3dzu_1_E DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQ 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.635 176.600 0.058 0.000 0.988 688 K CA 0.000 56.304 56.287 0.029 0.000 0.838 688 K CB 0.000 32.582 32.500 0.137 0.000 1.064 689 I N 1.308 121.872 120.570 -0.011 0.000 2.353 689 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 689 I C 1.173 177.281 176.117 -0.015 0.000 1.119 689 I CA 1.370 62.675 61.300 0.007 0.000 1.417 689 I CB -0.034 37.963 38.000 -0.005 0.000 1.078 689 I HN 0.125 nan 8.210 nan 0.000 0.421 690 L N 0.485 121.653 121.223 -0.091 0.000 2.081 690 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 690 L C 2.468 179.303 176.870 -0.058 0.000 1.080 690 L CA 2.189 56.969 54.840 -0.101 0.000 0.754 690 L CB -1.523 40.437 42.059 -0.164 0.000 0.893 690 L HN 0.359 nan 8.230 nan 0.000 0.433 691 H N -1.028 118.042 119.070 -0.000 0.000 2.321 691 H HA -0.263 4.293 4.556 -0.000 0.000 0.295 691 H C 2.383 177.711 175.328 -0.000 0.000 1.102 691 H CA 1.772 57.820 56.048 -0.000 0.000 1.266 691 H CB -0.134 29.628 29.762 -0.000 0.000 1.363 691 H HN 0.196 nan 8.280 nan 0.000 0.492 692 R N 0.460 121.038 120.500 0.131 0.000 2.249 692 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 692 R C 1.024 177.350 176.300 0.044 0.000 1.121 692 R CA 0.961 57.103 56.100 0.070 0.000 0.997 692 R CB 0.044 30.374 30.300 0.049 0.000 0.867 692 R HN 0.215 nan 8.270 nan 0.000 0.465 693 L N -1.168 120.077 121.223 0.036 0.000 2.269 693 L HA 0.059 4.399 4.340 -0.000 0.000 0.200 693 L C 1.636 178.520 176.870 0.022 0.000 1.069 693 L CA 0.747 55.599 54.840 0.020 0.000 0.804 693 L CB -0.343 41.719 42.059 0.005 0.000 0.987 693 L HN 0.065 nan 8.230 nan 0.000 0.468 694 L N -1.112 120.129 121.223 0.030 0.000 2.313 694 L HA 0.045 4.385 4.340 -0.000 0.000 0.214 694 L C 1.252 178.145 176.870 0.039 0.000 1.119 694 L CA 1.051 55.909 54.840 0.031 0.000 0.809 694 L CB -0.606 41.472 42.059 0.032 0.000 0.933 694 L HN 0.253 nan 8.230 nan 0.000 0.449 695 Q N 0.000 119.832 119.800 0.053 0.000 2.315 695 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 695 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 695 Q CB 0.000 28.768 28.738 0.049 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481