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 2f9v_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 -1.447 114.253 115.700 -0.000 0.000 2.540 22 S HA 0.627 5.097 4.470 -0.000 0.000 0.275 22 S C -0.466 174.134 174.600 -0.000 0.000 1.123 22 S CA -0.433 57.767 58.200 -0.000 0.000 0.907 22 S CB 1.812 65.011 63.200 -0.000 0.000 1.081 22 S HN 0.873 9.183 8.310 -0.000 0.000 0.476 23 V N 4.436 124.350 119.914 -0.000 0.000 2.461 23 V HA 0.443 4.563 4.120 -0.000 0.000 0.275 23 V C 0.187 176.281 176.094 -0.000 0.000 1.047 23 V CA -0.437 61.863 62.300 -0.000 0.000 0.955 23 V CB 0.977 32.800 31.823 -0.000 0.000 0.988 23 V HN 0.669 8.859 8.190 -0.000 0.000 0.471 24 V N 4.037 123.951 119.914 -0.000 0.000 2.581 24 V HA 0.649 4.769 4.120 -0.000 0.000 0.303 24 V C -0.309 175.785 176.094 -0.000 0.000 1.041 24 V CA -0.849 61.451 62.300 -0.000 0.000 0.907 24 V CB 1.732 33.555 31.823 -0.000 0.000 0.994 24 V HN 0.639 8.829 8.190 -0.000 0.000 0.442 25 I N 4.780 125.350 120.570 -0.000 0.000 2.379 25 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 25 I C 1.102 177.219 176.117 -0.000 0.000 1.063 25 I CA -0.159 61.141 61.300 -0.000 0.000 1.351 25 I CB 1.753 39.753 38.000 -0.000 0.000 1.410 25 I HN 0.768 8.978 8.210 -0.000 0.000 0.505 26 V N 2.847 122.761 119.914 -0.000 0.000 3.621 26 V HA 0.623 4.743 4.120 -0.000 0.000 0.285 26 V C 0.640 176.734 176.094 -0.000 0.000 1.346 26 V CA 0.480 62.780 62.300 -0.000 0.000 1.104 26 V CB -0.331 31.492 31.823 -0.000 0.000 0.913 26 V HN 0.828 9.018 8.190 -0.000 0.000 0.432 27 G N 0.011 108.811 108.800 -0.000 0.000 2.441 27 G HA2 0.704 4.664 3.960 -0.000 0.000 0.294 27 G HA3 0.704 4.664 3.960 -0.000 0.000 0.294 27 G C -1.662 173.238 174.900 -0.000 0.000 1.393 27 G CA -1.169 43.931 45.100 -0.000 0.000 0.796 27 G HN 0.302 8.592 8.290 -0.000 0.000 0.494 28 R N -1.229 119.271 120.500 -0.000 0.000 2.707 28 R HA 0.672 5.012 4.340 -0.000 0.000 0.272 28 R C -1.172 175.128 176.300 -0.000 0.000 1.011 28 R CA -0.663 55.437 56.100 -0.000 0.000 0.893 28 R CB 2.588 32.888 30.300 -0.000 0.000 1.233 28 R HN 0.425 8.695 8.270 -0.000 0.000 0.464 29 I N 1.732 122.302 120.570 -0.000 0.000 2.418 29 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 29 I C -0.798 175.319 176.117 -0.000 0.000 1.008 29 I CA -1.080 60.219 61.300 -0.000 0.000 1.104 29 I CB 2.213 40.213 38.000 -0.000 0.000 1.264 29 I HN 0.266 8.476 8.210 -0.000 0.000 0.438 30 V N 7.736 127.650 119.914 -0.000 0.000 2.348 30 V HA 0.255 4.375 4.120 -0.000 0.000 0.270 30 V C 0.920 177.014 176.094 -0.000 0.000 1.037 30 V CA -0.125 62.175 62.300 -0.000 0.000 0.872 30 V CB 1.198 33.021 31.823 -0.000 0.000 1.002 30 V HN 0.734 8.924 8.190 -0.000 0.000 0.464 31 L N 4.778 126.001 121.223 -0.000 0.000 2.127 31 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 31 L C 2.398 179.268 176.870 -0.000 0.000 1.089 31 L CA 1.914 56.754 54.840 -0.000 0.000 0.757 31 L CB -0.406 41.653 42.059 -0.000 0.000 0.899 31 L HN 0.895 9.125 8.230 -0.000 0.000 0.434 32 S N -0.745 114.955 115.700 -0.000 0.000 2.603 32 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 32 S C 1.503 176.103 174.600 -0.000 0.000 0.967 32 S CA 0.274 58.474 58.200 -0.000 0.000 0.920 32 S CB 0.151 63.351 63.200 -0.000 0.000 0.773 32 S HN 0.534 8.844 8.310 -0.000 0.000 0.529 33 G N 1.726 110.526 108.800 -0.000 0.000 2.221 33 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.265 33 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.265 33 G C -0.118 174.782 174.900 -0.000 0.000 1.041 33 G CA 0.356 45.456 45.100 -0.000 0.000 0.807 33 G HN 0.744 9.034 8.290 -0.000 0.000 0.502 34 K N 1.377 121.777 120.400 -0.000 0.000 2.412 34 K HA 0.340 4.660 4.320 -0.000 0.000 0.284 34 K C -1.026 175.574 176.600 -0.000 0.000 1.046 34 K CA -1.037 55.250 56.287 -0.000 0.000 0.999 34 K CB 0.631 33.131 32.500 -0.000 0.000 0.941 34 K HN 0.244 8.494 8.250 -0.000 0.000 0.474 35 P HA 0.114 4.534 4.420 -0.000 0.000 0.274 35 P C -0.709 176.591 177.300 -0.000 0.000 1.231 35 P CA -0.527 62.573 63.100 -0.000 0.000 0.790 35 P CB 1.207 32.907 31.700 -0.000 0.000 0.951 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