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 3knx_1_D DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPA 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -1.770 113.930 115.700 -0.000 0.000 2.568 22 S HA 0.680 5.150 4.470 -0.000 0.000 0.293 22 S C -0.516 174.084 174.600 -0.000 0.000 1.089 22 S CA -0.436 57.764 58.200 -0.000 0.000 0.945 22 S CB 1.755 64.955 63.200 -0.000 0.000 1.077 22 S HN 0.847 9.157 8.310 -0.000 0.000 0.485 23 V N 3.923 123.837 119.914 -0.000 0.000 2.461 23 V HA 0.444 4.564 4.120 -0.000 0.000 0.275 23 V C -0.046 176.048 176.094 -0.000 0.000 1.047 23 V CA -0.366 61.934 62.300 -0.000 0.000 0.955 23 V CB 0.992 32.815 31.823 -0.000 0.000 0.988 23 V HN 0.671 8.861 8.190 -0.000 0.000 0.471 24 V N 3.962 123.876 119.914 -0.000 0.000 2.540 24 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 24 V C -0.354 175.740 176.094 -0.000 0.000 1.035 24 V CA -0.899 61.401 62.300 -0.000 0.000 0.873 24 V CB 1.622 33.445 31.823 -0.000 0.000 0.992 24 V HN 0.621 8.811 8.190 -0.000 0.000 0.428 25 I N 5.074 125.644 120.570 -0.000 0.000 2.436 25 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 25 I C 1.218 177.335 176.117 -0.000 0.000 1.083 25 I CA 0.254 61.554 61.300 -0.000 0.000 1.372 25 I CB 1.680 39.680 38.000 -0.000 0.000 1.408 25 I HN 0.779 8.989 8.210 -0.000 0.000 0.516 26 V N 3.202 123.116 119.914 -0.000 0.000 3.660 26 V HA 0.627 4.747 4.120 -0.000 0.000 0.276 26 V C 0.689 176.783 176.094 -0.000 0.000 1.317 26 V CA 0.573 62.873 62.300 -0.000 0.000 1.097 26 V CB -0.456 31.367 31.823 -0.000 0.000 0.863 26 V HN 0.800 8.990 8.190 -0.000 0.000 0.438 27 G N -0.158 108.642 108.800 -0.000 0.000 2.451 27 G HA2 0.662 4.622 3.960 -0.000 0.000 0.292 27 G HA3 0.662 4.622 3.960 -0.000 0.000 0.292 27 G C -1.626 173.274 174.900 -0.000 0.000 1.427 27 G CA -1.162 43.938 45.100 -0.000 0.000 0.792 27 G HN 0.268 8.558 8.290 -0.000 0.000 0.498 28 R N -0.977 119.523 120.500 -0.000 0.000 2.725 28 R HA 0.702 5.042 4.340 -0.000 0.000 0.277 28 R C -0.933 175.367 176.300 -0.000 0.000 0.987 28 R CA -0.753 55.347 56.100 -0.000 0.000 0.901 28 R CB 2.630 32.931 30.300 -0.000 0.000 1.207 28 R HN 0.420 8.690 8.270 -0.000 0.000 0.463 29 I N 1.895 122.465 120.570 -0.000 0.000 2.436 29 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 29 I C -0.798 175.319 176.117 -0.000 0.000 1.010 29 I CA -1.083 60.217 61.300 -0.000 0.000 1.098 29 I CB 2.222 40.222 38.000 -0.000 0.000 1.266 29 I HN 0.246 8.456 8.210 -0.000 0.000 0.434 30 V N 7.523 127.437 119.914 -0.000 0.000 2.333 30 V HA 0.274 4.394 4.120 -0.000 0.000 0.274 30 V C 0.871 176.965 176.094 -0.000 0.000 1.028 30 V CA -0.172 62.128 62.300 -0.000 0.000 0.851 30 V CB 1.266 33.089 31.823 -0.000 0.000 1.000 30 V HN 0.727 8.917 8.190 -0.000 0.000 0.456 31 L N 4.728 125.951 121.223 -0.000 0.000 2.131 31 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 31 L C 2.497 179.367 176.870 -0.000 0.000 1.092 31 L CA 1.852 56.692 54.840 -0.000 0.000 0.759 31 L CB -0.459 41.600 42.059 -0.000 0.000 0.903 31 L HN 0.896 9.126 8.230 -0.000 0.000 0.435 32 S N -0.739 114.961 115.700 -0.000 0.000 2.489 32 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 32 S C 1.650 176.250 174.600 -0.000 0.000 0.995 32 S CA 0.506 58.706 58.200 -0.000 0.000 0.934 32 S CB 0.147 63.347 63.200 -0.000 0.000 0.771 32 S HN 0.558 8.868 8.310 -0.000 0.000 0.522 33 G N 1.481 110.281 108.800 -0.000 0.000 2.159 33 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.256 33 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.256 33 G C -0.002 174.898 174.900 -0.000 0.000 0.977 33 G CA 0.229 45.329 45.100 -0.000 0.000 0.652 33 G HN 0.752 9.042 8.290 -0.000 0.000 0.531 34 K N 1.630 122.030 120.400 -0.000 0.000 2.367 34 K HA 0.176 4.496 4.320 -0.000 0.000 0.275 34 K C 0.430 177.030 176.600 -0.000 0.000 1.125 34 K CA -0.303 55.984 56.287 -0.000 0.000 1.133 34 K CB 0.624 33.124 32.500 -0.000 0.000 0.875 34 K HN 0.240 8.490 8.250 -0.000 0.000 0.467 35 P HA -0.170 4.250 4.420 -0.000 0.000 0.210 35 P C 0.107 177.407 177.300 -0.000 0.000 1.191 35 P CA 1.114 64.214 63.100 -0.000 0.000 0.917 35 P CB -0.208 31.492 31.700 -0.000 0.000 0.778 36 A N 0.000 122.820 122.820 -0.000 0.000 2.254 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.486