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 1h24_1_E DATA FIRST_RESID 87 DATA SEQUENCE PVKRRLDLE 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 87 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 87 P C 0.000 177.300 177.300 -0.000 0.000 1.155 87 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 87 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 88 V N -0.638 119.276 119.914 -0.000 0.000 2.223 88 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 88 V C 1.284 177.378 176.094 -0.000 0.000 1.045 88 V CA 1.474 63.774 62.300 -0.000 0.000 1.000 88 V CB -1.033 30.790 31.823 -0.000 0.000 0.635 88 V HN 0.715 8.905 8.190 -0.000 0.000 0.445 89 K N 2.883 123.283 120.400 -0.000 0.000 2.258 89 K HA -0.057 4.263 4.320 -0.000 0.000 0.266 89 K C 0.203 176.803 176.600 -0.000 0.000 1.204 89 K CA 0.408 56.695 56.287 -0.000 0.000 1.206 89 K CB -0.355 32.145 32.500 -0.000 0.000 0.854 89 K HN 0.738 8.988 8.250 -0.000 0.000 0.453 90 R N 2.164 122.664 120.500 -0.000 0.000 2.725 90 R HA 0.125 4.465 4.340 -0.000 0.000 0.254 90 R C -1.691 174.609 176.300 -0.000 0.000 1.076 90 R CA -1.185 54.915 56.100 -0.000 0.000 0.940 90 R CB 0.509 30.809 30.300 -0.000 0.000 1.260 90 R HN 0.481 8.751 8.270 -0.000 0.000 0.466 91 R N 3.787 124.287 120.500 -0.000 0.000 2.340 91 R HA 0.376 4.716 4.340 -0.000 0.000 0.300 91 R C -0.647 175.653 176.300 -0.000 0.000 1.069 91 R CA -0.569 55.531 56.100 -0.000 0.000 0.984 91 R CB 0.766 31.066 30.300 -0.000 0.000 1.003 91 R HN 0.554 8.824 8.270 -0.000 0.000 0.459 92 L N 2.945 124.168 121.223 -0.000 0.000 2.410 92 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 92 L C 0.314 177.184 176.870 -0.000 0.000 1.152 92 L CA -0.022 54.818 54.840 -0.000 0.000 0.855 92 L CB 0.474 42.533 42.059 -0.000 0.000 1.129 92 L HN 0.698 8.928 8.230 -0.000 0.000 0.463 93 D N 3.360 123.760 120.400 -0.000 0.000 2.233 93 D HA 0.384 5.024 4.640 -0.000 0.000 0.240 93 D C 0.291 176.591 176.300 -0.000 0.000 1.074 93 D CA -0.243 53.757 54.000 -0.000 0.000 0.838 93 D CB 1.669 42.469 40.800 -0.000 0.000 1.124 93 D HN 0.398 8.768 8.370 -0.000 0.000 0.475 94 L N 1.893 123.116 121.223 -0.000 0.000 2.758 94 L HA 0.285 4.625 4.340 -0.000 0.000 0.234 94 L C 1.399 178.269 176.870 -0.000 0.000 1.049 94 L CA -0.524 54.316 54.840 -0.000 0.000 0.908 94 L CB -0.564 41.495 42.059 -0.000 0.000 1.362 94 L HN 0.371 8.601 8.230 -0.000 0.000 0.499 95 E N 0.000 120.200 120.200 -0.000 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 95 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 95 E HN 0.000 8.360 8.360 -0.000 0.000 0.440