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 2esv_1_P DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTLIL 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 M N 2.400 122.000 119.600 -0.000 0.000 2.202 2 M HA 0.872 5.352 4.480 -0.000 0.000 0.316 2 M C 0.523 176.823 176.300 -0.000 0.000 1.138 2 M CA 0.598 55.898 55.300 -0.000 0.000 1.151 2 M CB 0.831 33.431 32.600 -0.000 0.000 1.422 2 M HN 1.787 10.077 8.290 -0.000 0.000 0.471 3 A N 2.173 124.993 122.820 -0.000 0.000 2.548 3 A HA 0.337 4.657 4.320 -0.000 0.000 0.247 3 A C -1.752 175.832 177.584 -0.000 0.000 1.067 3 A CA -1.134 50.903 52.037 -0.000 0.000 0.757 3 A CB -0.956 18.044 19.000 -0.000 0.000 0.996 3 A HN 0.800 8.950 8.150 -0.000 0.000 0.504 4 P HA 0.078 4.498 4.420 -0.000 0.000 0.241 4 P C 0.288 177.588 177.300 -0.000 0.000 1.191 4 P CA 0.657 63.757 63.100 -0.000 0.000 0.771 4 P CB 0.294 31.994 31.700 -0.000 0.000 0.929 5 R N -0.707 119.793 120.500 -0.000 0.000 2.651 5 R HA 0.522 4.862 4.340 -0.000 0.000 0.278 5 R C -1.009 175.291 176.300 -0.000 0.000 1.010 5 R CA -0.291 55.809 56.100 -0.000 0.000 0.896 5 R CB 1.570 31.870 30.300 -0.000 0.000 1.211 5 R HN -0.174 8.096 8.270 -0.000 0.000 0.456 6 T N 2.762 117.316 114.554 -0.000 0.000 2.883 6 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 6 T C -0.149 174.551 174.700 -0.000 0.000 1.041 6 T CA -0.824 61.276 62.100 -0.000 0.000 1.007 6 T CB 0.963 69.831 68.868 -0.000 0.000 1.220 6 T HN 0.335 8.575 8.240 -0.000 0.000 0.552 7 L N 1.097 122.320 121.223 -0.000 0.000 2.350 7 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 7 L C -0.287 176.583 176.870 -0.000 0.000 1.099 7 L CA -0.704 54.136 54.840 -0.000 0.000 0.808 7 L CB 0.433 42.492 42.059 -0.000 0.000 1.149 7 L HN 0.481 8.711 8.230 -0.000 0.000 0.442 8 I N 4.259 124.829 120.570 -0.000 0.000 2.256 8 I HA 0.165 4.335 4.170 -0.000 0.000 0.294 8 I C 0.439 176.556 176.117 -0.000 0.000 1.127 8 I CA -0.158 61.142 61.300 -0.000 0.000 1.247 8 I CB 0.200 38.200 38.000 -0.000 0.000 1.460 8 I HN 0.433 8.643 8.210 -0.000 0.000 0.511 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