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 1xvp_1_F DATA FIRST_RESID 686 DATA SEQUENCE RHKILHRLLQ EG 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 686 R HA 0.000 nan 4.340 nan 0.000 0.208 686 R C 0.000 176.384 176.300 0.140 0.000 0.893 686 R CA 0.000 56.120 56.100 0.034 0.000 0.921 686 R CB 0.000 30.386 30.300 0.143 0.000 0.687 687 H N 1.188 120.275 119.070 0.028 0.000 2.636 687 H HA -0.288 4.268 4.556 0.000 0.000 0.312 687 H C 1.447 176.790 175.328 0.025 0.000 1.106 687 H CA 1.758 57.764 56.048 -0.069 0.000 1.139 687 H CB -1.120 28.455 29.762 -0.312 0.000 1.423 687 H HN 0.883 nan 8.280 nan 0.000 0.407 688 K N 0.859 121.347 120.400 0.147 0.000 2.000 688 K HA -0.149 4.171 4.320 0.000 0.000 0.218 688 K C 2.023 178.700 176.600 0.128 0.000 1.053 688 K CA 1.902 58.285 56.287 0.161 0.000 0.946 688 K CB -0.838 31.709 32.500 0.078 0.000 0.723 688 K HN 0.591 nan 8.250 nan 0.000 0.446 689 I N 0.154 120.763 120.570 0.065 0.000 2.493 689 I HA -0.156 4.014 4.170 0.000 0.000 0.254 689 I C 2.414 178.557 176.117 0.043 0.000 1.160 689 I CA 0.870 62.199 61.300 0.047 0.000 1.445 689 I CB 0.072 38.086 38.000 0.024 0.000 1.086 689 I HN 0.372 nan 8.210 nan 0.000 0.433 690 L N -0.272 120.965 121.223 0.023 0.000 2.005 690 L HA -0.235 4.105 4.340 0.000 0.000 0.207 690 L C 2.649 179.515 176.870 -0.007 0.000 1.072 690 L CA 1.054 55.883 54.840 -0.018 0.000 0.744 690 L CB -1.039 40.986 42.059 -0.057 0.000 0.895 690 L HN 0.309 nan 8.230 nan 0.000 0.433 691 H N -0.126 118.976 119.070 0.054 0.000 2.289 691 H HA -0.226 4.330 4.556 0.000 0.000 0.296 691 H C 2.371 177.712 175.328 0.022 0.000 1.091 691 H CA 1.771 57.838 56.048 0.032 0.000 1.274 691 H CB -0.293 29.492 29.762 0.039 0.000 1.364 691 H HN 0.218 nan 8.280 nan 0.000 0.490 692 R N 0.499 121.096 120.500 0.160 0.000 2.133 692 R HA -0.192 4.148 4.340 0.000 0.000 0.245 692 R C 2.566 178.901 176.300 0.058 0.000 1.137 692 R CA 1.898 58.050 56.100 0.087 0.000 0.947 692 R CB -0.369 29.970 30.300 0.065 0.000 0.865 692 R HN 0.229 nan 8.270 nan 0.000 0.437 693 L N 0.222 121.473 121.223 0.046 0.000 2.201 693 L HA -0.154 4.186 4.340 0.000 0.000 0.212 693 L C 2.371 179.257 176.870 0.027 0.000 1.105 693 L CA 0.783 55.641 54.840 0.029 0.000 0.775 693 L CB -0.241 41.830 42.059 0.018 0.000 0.913 693 L HN 0.265 nan 8.230 nan 0.000 0.440 694 L N -1.004 120.240 121.223 0.035 0.000 2.095 694 L HA -0.157 4.183 4.340 0.000 0.000 0.204 694 L C 2.671 179.559 176.870 0.030 0.000 1.080 694 L CA 0.819 55.676 54.840 0.029 0.000 0.759 694 L CB -0.447 41.633 42.059 0.034 0.000 0.914 694 L HN 0.316 nan 8.230 nan 0.000 0.439 695 Q N -0.199 119.625 119.800 0.039 0.000 2.208 695 Q HA -0.252 4.088 4.340 0.000 0.000 0.219 695 Q C 0.307 176.318 176.000 0.019 0.000 1.027 695 Q CA 1.657 57.477 55.803 0.029 0.000 0.925 695 Q CB -0.164 28.590 28.738 0.028 0.000 1.006 695 Q HN 0.440 nan 8.270 nan 0.000 0.415 696 E N -2.893 117.317 120.200 0.016 0.000 2.429 696 E HA 0.308 4.658 4.350 0.000 0.000 0.277 696 E C -0.620 175.986 176.600 0.010 0.000 1.130 696 E CA 0.253 56.660 56.400 0.012 0.000 0.875 696 E CB 0.303 30.009 29.700 0.009 0.000 1.443 696 E HN 0.201 nan 8.360 nan 0.000 0.444 697 G N 0.000 108.805 108.800 0.008 0.000 5.446 697 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 697 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 697 G CA 0.000 45.104 45.100 0.006 0.000 0.502 697 G HN 0.000 nan 8.290 nan 0.000 0.925