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 1ktl_1_P DATA FIRST_RESID 1 DATA SEQUENCE VTAPRTLLL 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 1 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 T N 0.195 114.749 114.554 -0.000 0.000 2.726 2 T HA 0.724 5.074 4.350 -0.000 0.000 0.294 2 T C 0.583 175.283 174.700 -0.000 0.000 1.013 2 T CA 0.182 62.282 62.100 -0.000 0.000 0.996 2 T CB 0.958 69.826 68.868 -0.000 0.000 1.016 2 T HN 2.264 10.504 8.240 -0.000 0.000 0.529 3 A N 2.320 125.140 122.820 -0.000 0.000 2.425 3 A HA 0.438 4.758 4.320 -0.000 0.000 0.249 3 A C -0.086 177.498 177.584 -0.000 0.000 1.084 3 A CA -1.360 50.677 52.037 -0.000 0.000 0.781 3 A CB -0.424 18.576 19.000 -0.000 0.000 1.019 3 A HN 0.850 9.000 8.150 -0.000 0.000 0.490 4 P HA -0.092 4.328 4.420 -0.000 0.000 0.220 4 P C 0.343 177.643 177.300 -0.000 0.000 1.148 4 P CA 1.112 64.212 63.100 -0.000 0.000 0.803 4 P CB 0.264 31.964 31.700 -0.000 0.000 0.782 5 R N -1.216 119.284 120.500 -0.000 0.000 2.643 5 R HA 0.437 4.777 4.340 -0.000 0.000 0.269 5 R C -1.448 174.852 176.300 -0.000 0.000 1.037 5 R CA -0.352 55.748 56.100 -0.000 0.000 0.894 5 R CB 1.859 32.159 30.300 -0.000 0.000 1.238 5 R HN -0.197 8.073 8.270 -0.000 0.000 0.459 6 T N 2.335 116.889 114.554 -0.000 0.000 2.950 6 T HA 0.466 4.816 4.350 -0.000 0.000 0.288 6 T C -0.204 174.496 174.700 -0.000 0.000 1.035 6 T CA -0.721 61.379 62.100 -0.000 0.000 1.028 6 T CB 0.782 69.650 68.868 -0.000 0.000 1.109 6 T HN 0.329 8.569 8.240 -0.000 0.000 0.514 7 L N 3.184 124.407 121.223 -0.000 0.000 2.397 7 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 7 L C 0.002 176.872 176.870 -0.000 0.000 1.148 7 L CA -0.389 54.451 54.840 -0.000 0.000 0.825 7 L CB 0.834 42.893 42.059 -0.000 0.000 1.117 7 L HN 0.583 8.813 8.230 -0.000 0.000 0.456 8 L N 4.480 125.703 121.223 -0.000 0.000 2.264 8 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 8 L C -0.033 176.837 176.870 -0.000 0.000 1.044 8 L CA 0.113 54.953 54.840 -0.000 0.000 0.807 8 L CB 0.822 42.881 42.059 -0.000 0.000 1.192 8 L HN 0.393 8.623 8.230 -0.000 0.000 0.425 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502