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 3d2u_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALPHAILRL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 L N 2.650 123.818 121.223 -0.092 0.000 2.499 2 L HA 0.288 4.628 4.340 -0.000 0.000 0.281 2 L C -1.240 175.532 176.870 -0.163 0.000 1.234 2 L CA -0.923 53.856 54.840 -0.103 0.000 0.839 2 L CB 0.019 42.021 42.059 -0.096 0.000 1.104 2 L HN 0.667 nan 8.230 nan 0.000 0.500 3 P HA 0.155 nan 4.420 nan 0.000 0.278 3 P C -0.064 177.139 177.300 -0.161 0.000 1.258 3 P CA -0.463 62.564 63.100 -0.122 0.000 0.811 3 P CB 0.831 32.510 31.700 -0.035 0.000 1.063 4 H N -0.551 118.519 119.070 -0.000 0.000 2.482 4 H HA 0.200 4.756 4.556 -0.000 0.000 0.286 4 H C 0.737 176.065 175.328 -0.000 0.000 1.017 4 H CA 0.601 56.649 56.048 -0.000 0.000 1.322 4 H CB 0.202 29.964 29.762 -0.000 0.000 1.426 4 H HN 0.475 nan 8.280 nan 0.000 0.546 5 A N 1.401 124.287 122.820 0.110 0.000 2.324 5 A HA 0.544 4.864 4.320 -0.000 0.000 0.330 5 A C -0.435 177.168 177.584 0.031 0.000 1.165 5 A CA -0.510 51.564 52.037 0.063 0.000 0.813 5 A CB 0.600 19.634 19.000 0.056 0.000 1.197 5 A HN 0.090 nan 8.150 nan 0.000 0.484 6 I N 1.001 121.586 120.570 0.024 0.000 2.562 6 I HA 0.431 4.601 4.170 -0.000 0.000 0.301 6 I C -0.091 176.033 176.117 0.012 0.000 1.003 6 I CA -0.534 60.774 61.300 0.014 0.000 1.127 6 I CB 1.187 39.194 38.000 0.011 0.000 1.304 6 I HN 0.512 nan 8.210 nan 0.000 0.446 7 L N 4.468 125.696 121.223 0.009 0.000 2.397 7 L HA 0.402 4.742 4.340 -0.000 0.000 0.271 7 L C 0.331 177.205 176.870 0.007 0.000 1.148 7 L CA -0.500 54.344 54.840 0.008 0.000 0.825 7 L CB 0.431 42.494 42.059 0.006 0.000 1.117 7 L HN 0.616 nan 8.230 nan 0.000 0.456 8 R N 4.794 125.298 120.500 0.006 0.000 2.196 8 R HA 0.500 4.840 4.340 -0.000 0.000 0.340 8 R C -0.826 175.476 176.300 0.004 0.000 1.043 8 R CA -0.340 55.763 56.100 0.005 0.000 0.883 8 R CB 0.265 30.568 30.300 0.005 0.000 1.078 8 R HN 0.470 nan 8.270 nan 0.000 0.462 9 L N 0.000 121.225 121.223 0.004 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.842 54.840 0.003 0.000 0.813 9 L CB 0.000 42.060 42.059 0.002 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502