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 1zgl_1_L DATA FIRST_RESID 1 DATA SEQUENCE VHFFKNIVTP RTPG 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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.855 31.823 0.054 0.000 1.184 2 H N 0.995 120.164 119.070 0.165 0.000 2.681 2 H HA 0.706 5.262 4.556 0.000 0.000 0.206 2 H C -0.656 174.899 175.328 0.379 0.000 1.531 2 H CA 0.240 56.425 56.048 0.229 0.000 1.575 2 H CB -0.127 29.819 29.762 0.307 0.000 1.559 2 H HN 0.540 nan 8.280 nan 0.000 0.804 3 F N -0.951 119.105 119.950 0.176 0.000 2.130 3 F HA -0.160 4.367 4.527 0.000 0.000 0.425 3 F C -0.896 174.955 175.800 0.085 0.000 1.184 3 F CA -0.514 57.569 58.000 0.138 0.000 1.394 3 F CB -2.031 37.021 39.000 0.087 0.000 2.171 3 F HN 0.170 nan 8.300 nan 0.000 0.741 4 F N 3.621 123.654 119.950 0.138 0.000 2.429 4 F HA 0.362 4.889 4.527 0.000 0.000 0.348 4 F C 1.262 177.122 175.800 0.099 0.000 1.109 4 F CA -0.339 57.717 58.000 0.094 0.000 1.232 4 F CB 0.639 39.664 39.000 0.042 0.000 1.157 4 F HN 0.222 nan 8.300 nan 0.000 0.564 5 K N 1.283 121.829 120.400 0.244 0.000 2.386 5 K HA 0.273 4.593 4.320 0.000 0.000 0.249 5 K C -0.556 176.133 176.600 0.148 0.000 1.055 5 K CA -0.631 55.757 56.287 0.168 0.000 0.930 5 K CB 0.602 33.167 32.500 0.107 0.000 1.230 5 K HN 0.672 nan 8.250 nan 0.000 0.507 6 N N -0.181 118.579 118.700 0.101 0.000 2.516 6 N HA 0.266 5.006 4.740 0.000 0.000 0.268 6 N C -1.564 173.978 175.510 0.053 0.000 1.096 6 N CA -0.408 52.687 53.050 0.074 0.000 0.954 6 N CB 0.884 39.411 38.487 0.066 0.000 1.676 6 N HN 0.427 nan 8.380 nan 0.000 0.490 7 I N 1.887 122.482 120.570 0.042 0.000 2.793 7 I HA 0.442 4.612 4.170 0.000 0.000 0.313 7 I C 1.002 177.134 176.117 0.025 0.000 0.998 7 I CA -0.858 60.461 61.300 0.032 0.000 1.140 7 I CB 1.756 39.772 38.000 0.027 0.000 1.327 7 I HN 0.565 nan 8.210 nan 0.000 0.491 8 V N -1.751 118.175 119.914 0.020 0.000 3.229 8 V HA 0.163 4.283 4.120 0.000 0.000 0.239 8 V C 0.666 176.768 176.094 0.012 0.000 1.390 8 V CA 0.416 62.726 62.300 0.016 0.000 1.231 8 V CB 0.385 32.218 31.823 0.016 0.000 1.025 8 V HN 0.983 nan 8.190 nan 0.000 0.461 9 T N 3.704 118.266 114.554 0.013 0.000 2.481 9 T HA -0.085 4.265 4.350 0.000 0.000 0.509 9 T C -0.976 173.729 174.700 0.008 0.000 0.816 9 T CA 0.366 62.472 62.100 0.010 0.000 2.695 9 T CB -1.233 67.641 68.868 0.010 0.000 1.693 9 T HN 0.943 nan 8.240 nan 0.000 0.491 10 P HA 0.139 nan 4.420 nan 0.000 0.271 10 P C 0.331 177.634 177.300 0.006 0.000 1.238 10 P CA -0.535 62.569 63.100 0.007 0.000 0.794 10 P CB 0.503 32.207 31.700 0.007 0.000 0.959 11 R N 0.435 120.938 120.500 0.005 0.000 2.679 11 R HA 0.137 4.477 4.340 0.000 0.000 0.269 11 R C -0.375 175.927 176.300 0.004 0.000 1.076 11 R CA -0.072 56.030 56.100 0.004 0.000 1.160 11 R CB 0.067 30.369 30.300 0.003 0.000 1.054 11 R HN 0.564 nan 8.270 nan 0.000 0.507 12 T N 3.403 117.959 114.554 0.003 0.000 2.814 12 T HA 0.320 4.670 4.350 0.000 0.000 0.297 12 T C -1.768 172.934 174.700 0.003 0.000 0.956 12 T CA -1.077 61.024 62.100 0.003 0.000 1.123 12 T CB 0.983 69.852 68.868 0.003 0.000 0.902 12 T HN 0.523 nan 8.240 nan 0.000 0.528 13 P HA 0.730 nan 4.420 nan 0.000 0.341 13 P C 0.508 177.810 177.300 0.002 0.000 1.255 13 P CA -0.321 62.780 63.100 0.003 0.000 0.790 13 P CB 0.639 32.341 31.700 0.003 0.000 1.437 14 G N 0.000 108.801 108.800 0.002 0.000 5.446 14 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G CA 0.000 45.101 45.100 0.002 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925