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 1hu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KNLRRIIRKG IHIIKKYG 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 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 N N 0.072 118.773 118.700 0.002 0.000 2.362 2 N HA 0.199 4.941 4.740 0.002 0.000 0.299 2 N C -0.360 175.151 175.510 0.002 0.000 1.170 2 N CA -1.090 51.961 53.050 0.002 0.000 0.825 2 N CB 1.388 39.876 38.487 0.000 0.000 1.299 2 N HN -0.075 8.305 8.380 0.001 0.000 0.502 3 L N -1.121 120.103 121.223 0.002 0.000 4.111 3 L HA -0.362 3.978 4.340 0.000 0.000 0.428 3 L C 0.791 177.665 176.870 0.006 0.000 1.149 3 L CA 1.508 56.348 54.840 0.001 0.000 0.981 3 L CB -1.985 40.073 42.059 -0.002 0.000 1.914 3 L HN 0.525 8.756 8.230 0.002 0.000 1.016 4 R N -1.406 119.099 120.500 0.010 0.000 2.113 4 R HA -0.470 3.878 4.340 0.014 0.000 0.244 4 R C 2.095 178.413 176.300 0.030 0.000 1.142 4 R CA 3.614 59.724 56.100 0.016 0.000 0.953 4 R CB -0.305 30.004 30.300 0.015 0.000 0.860 4 R HN 0.303 8.525 8.270 0.008 0.052 0.438 5 R N -3.779 116.740 120.500 0.031 0.000 2.120 5 R HA -0.213 4.181 4.340 0.090 0.000 0.234 5 R C 1.293 177.602 176.300 0.015 0.000 1.123 5 R CA 2.640 58.769 56.100 0.048 0.000 0.975 5 R CB -0.851 29.470 30.300 0.036 0.000 0.866 5 R HN 0.208 8.491 8.270 0.022 0.000 0.446 6 I N -1.349 119.219 120.570 -0.003 0.000 2.400 6 I HA -0.208 3.931 4.170 -0.052 0.000 0.248 6 I C 1.669 177.776 176.117 -0.016 0.000 1.109 6 I CA 2.072 63.358 61.300 -0.025 0.000 1.425 6 I CB 0.079 38.067 38.000 -0.020 0.000 1.094 6 I HN -0.748 7.320 8.210 0.003 0.143 0.425 7 I N 0.001 120.572 120.570 0.002 0.000 2.127 7 I HA -0.564 3.606 4.170 -0.000 0.000 0.241 7 I C 2.341 178.471 176.117 0.022 0.000 1.075 7 I CA 4.265 65.570 61.300 0.007 0.000 1.334 7 I CB -0.426 37.578 38.000 0.008 0.000 1.040 7 I HN 0.950 9.009 8.210 0.005 0.154 0.405 8 R N -1.890 118.640 120.500 0.049 0.000 2.235 8 R HA -0.231 4.148 4.340 0.065 0.000 0.213 8 R C 1.731 178.141 176.300 0.185 0.000 1.059 8 R CA 2.908 59.068 56.100 0.100 0.000 0.997 8 R CB -0.579 29.787 30.300 0.110 0.000 0.884 8 R HN 0.362 8.546 8.270 0.047 0.114 0.462 9 K N 1.593 122.022 120.400 0.049 0.000 1.987 9 K HA -0.321 3.604 4.320 -0.659 0.000 0.216 9 K C 2.361 178.888 176.600 -0.122 0.000 1.051 9 K CA 2.828 58.984 56.287 -0.219 0.000 0.942 9 K CB -0.897 31.465 32.500 -0.230 0.000 0.722 9 K HN -0.726 7.299 8.250 0.019 0.237 0.444 10 G N -2.722 106.047 108.800 -0.053 0.000 2.507 10 G HA2 -0.285 3.652 3.960 -0.037 0.000 0.221 10 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.221 10 G C 0.844 175.755 174.900 0.018 0.000 1.119 10 G CA 1.585 46.672 45.100 -0.022 0.000 0.751 10 G HN -0.392 7.871 8.290 -0.046 0.000 0.574 11 I N -0.843 119.757 120.570 0.050 0.000 2.260 11 I HA -0.215 3.978 4.170 0.038 0.000 0.237 11 I C 0.572 176.762 176.117 0.122 0.000 1.075 11 I CA 1.223 62.560 61.300 0.062 0.000 1.376 11 I CB 0.461 38.483 38.000 0.038 0.000 1.107 11 I HN -0.904 7.199 8.210 0.054 0.139 0.420 12 H N -0.615 118.443 119.070 -0.021 0.000 2.111 12 H HA -0.229 4.313 4.556 -0.024 0.000 0.315 12 H C -0.518 174.802 175.328 -0.014 0.000 0.885 12 H CA 1.254 57.292 56.048 -0.016 0.000 1.042 12 H CB -1.057 28.703 29.762 -0.003 0.000 1.589 12 H HN 0.220 8.543 8.280 0.286 0.129 0.316 13 I N -3.283 117.276 120.570 -0.019 0.000 3.570 13 I HA -0.023 4.173 4.170 0.043 0.000 0.270 13 I C 1.295 177.313 176.117 -0.165 0.000 1.162 13 I CA 0.701 61.969 61.300 -0.052 0.000 1.413 13 I CB 0.680 38.627 38.000 -0.088 0.000 1.437 13 I HN -0.211 7.957 8.210 -0.069 0.000 0.457 14 I N 0.888 121.291 120.570 -0.278 0.000 2.502 14 I HA -0.435 3.386 4.170 -0.582 0.000 0.258 14 I C 1.858 177.907 176.117 -0.112 0.000 1.172 14 I CA 3.159 64.274 61.300 -0.308 0.000 1.430 14 I CB -1.313 36.545 38.000 -0.237 0.000 1.086 14 I HN 0.001 8.070 8.210 -0.236 0.000 0.440 15 K N -4.157 116.175 120.400 -0.114 0.000 2.228 15 K HA -0.181 4.100 4.320 -0.065 0.000 0.202 15 K C 0.376 176.998 176.600 0.037 0.000 1.051 15 K CA 1.632 57.872 56.287 -0.078 0.000 0.960 15 K CB -0.336 32.036 32.500 -0.214 0.000 0.743 15 K HN 0.046 8.163 8.250 -0.160 0.036 0.458 16 K N -3.336 117.128 120.400 0.108 0.000 2.708 16 K HA 0.003 4.389 4.320 0.109 0.000 0.219 16 K C -0.725 176.071 176.600 0.328 0.000 1.068 16 K CA -0.166 56.227 56.287 0.177 0.000 1.212 16 K CB -0.789 31.808 32.500 0.161 0.000 0.978 16 K HN 0.014 8.131 8.250 0.080 0.181 0.475 17 Y N -0.357 119.932 120.300 -0.018 0.000 2.602 17 Y HA 0.050 4.595 4.550 -0.009 0.000 0.342 17 Y C -0.886 175.005 175.900 -0.015 0.000 1.029 17 Y CA -0.849 57.242 58.100 -0.014 0.000 1.080 17 Y CB 2.993 41.443 38.460 -0.017 0.000 1.284 17 Y HN -0.758 7.570 8.280 0.254 0.105 0.485 18 G N 0.000 108.830 108.800 0.049 0.000 0.000 18 G HA2 0.000 nan 3.960 nan 0.000 0.000 18 G HA3 0.000 3.976 3.960 0.027 0.000 0.000 18 G CA 0.000 45.115 45.100 0.025 0.000 0.000 18 G HN 0.000 8.249 8.290 -0.068 0.000 0.000