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 2hdn_1_C DATA FIRST_RESID 8 DATA SEQUENCE TKPHVNVGTI GHVDHGKTTL TAAITTVLAK TYG 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.709 174.700 0.015 0.000 1.109 8 T CA 0.000 62.106 62.100 0.011 0.000 1.349 8 T CB 0.000 68.874 68.868 0.010 0.000 0.612 9 K N 2.916 123.327 120.400 0.019 0.000 2.436 9 K HA 0.403 4.723 4.320 -0.000 0.000 0.275 9 K C -2.024 174.599 176.600 0.039 0.000 0.999 9 K CA -1.001 55.297 56.287 0.019 0.000 0.980 9 K CB 0.071 32.580 32.500 0.015 0.000 0.919 9 K HN 0.424 nan 8.250 nan 0.000 0.484 10 P HA 0.012 nan 4.420 nan 0.000 0.272 10 P C -1.006 176.343 177.300 0.082 0.000 1.223 10 P CA -0.069 63.061 63.100 0.050 0.000 0.784 10 P CB 0.506 32.220 31.700 0.024 0.000 0.923 11 H N 1.425 120.493 119.070 -0.003 0.000 2.481 11 H HA 0.447 5.003 4.556 -0.000 0.000 0.333 11 H C -1.384 173.944 175.328 0.000 0.000 1.066 11 H CA -0.516 55.531 56.048 -0.001 0.000 1.209 11 H CB 1.013 30.775 29.762 -0.000 0.000 1.445 11 H HN 0.034 nan 8.280 nan 0.000 0.488 12 V N 5.417 125.217 119.914 -0.190 0.000 2.604 12 V HA 0.230 4.350 4.120 -0.000 0.000 0.305 12 V C -0.054 175.962 176.094 -0.131 0.000 1.043 12 V CA -1.123 61.127 62.300 -0.083 0.000 0.888 12 V CB 1.919 33.705 31.823 -0.062 0.000 0.995 12 V HN 0.742 nan 8.190 nan 0.000 0.429 13 N N 3.011 121.702 118.700 -0.016 0.000 2.425 13 N HA 0.638 5.378 4.740 -0.000 0.000 0.268 13 N C -0.352 175.153 175.510 -0.007 0.000 0.991 13 N CA -0.109 52.940 53.050 -0.002 0.000 0.931 13 N CB 2.372 40.892 38.487 0.054 0.000 1.130 13 N HN 0.671 nan 8.380 nan 0.000 0.493 14 V N -0.941 118.963 119.914 -0.017 0.000 3.105 14 V HA 1.060 5.180 4.120 -0.000 0.000 0.311 14 V C 0.296 176.388 176.094 -0.003 0.000 1.282 14 V CA -0.857 61.438 62.300 -0.009 0.000 1.065 14 V CB 1.599 33.413 31.823 -0.015 0.000 1.136 14 V HN 0.657 nan 8.190 nan 0.000 0.469 15 G N -0.361 108.440 108.800 0.000 0.000 2.489 15 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 15 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 15 G C -0.846 174.058 174.900 0.005 0.000 1.487 15 G CA 0.017 45.119 45.100 0.003 0.000 0.795 15 G HN 1.456 nan 8.290 nan 0.000 0.513 16 T N -0.662 113.895 114.554 0.006 0.000 2.767 16 T HA 0.709 5.059 4.350 -0.000 0.000 0.284 16 T C 0.458 175.163 174.700 0.008 0.000 0.973 16 T CA -0.526 61.580 62.100 0.010 0.000 0.996 16 T CB 1.134 70.010 68.868 0.013 0.000 0.927 16 T HN 1.103 nan 8.240 nan 0.000 0.456 17 I N -0.818 119.759 120.570 0.012 0.000 3.170 17 I HA 0.990 5.160 4.170 -0.000 0.000 0.312 17 I C 0.210 176.336 176.117 0.015 0.000 1.085 17 I CA -1.250 60.053 61.300 0.005 0.000 0.999 17 I CB 1.867 39.870 38.000 0.006 0.000 1.233 17 I HN 1.082 nan 8.210 nan 0.000 0.467 18 G N 0.609 109.410 108.800 0.001 0.000 2.347 18 G HA2 0.052 4.012 3.960 -0.000 0.000 0.477 18 G HA3 0.052 4.012 3.960 -0.000 0.000 0.477 18 G C -1.584 173.278 174.900 -0.064 0.000 1.349 18 G CA -0.866 44.241 45.100 0.011 0.000 1.000 18 G HN 1.172 nan 8.290 nan 0.000 0.605 19 H N -0.912 118.007 119.070 -0.252 0.000 2.852 19 H HA 0.424 4.980 4.556 0.000 0.000 0.362 19 H C 1.242 176.339 175.328 -0.386 0.000 1.122 19 H CA 1.026 56.816 56.048 -0.430 0.000 1.419 19 H CB 1.252 30.528 29.762 -0.810 0.000 1.401 19 H HN 0.996 nan 8.280 nan 0.000 0.609 20 V N 3.572 123.127 119.914 -0.599 0.000 2.872 20 V HA -0.050 4.070 4.120 -0.000 0.000 0.307 20 V C 0.382 176.459 176.094 -0.028 0.000 1.072 20 V CA 0.820 62.969 62.300 -0.253 0.000 1.148 20 V CB 0.212 31.883 31.823 -0.253 0.000 0.954 20 V HN 1.191 nan 8.190 nan 0.000 0.490 21 D N 2.020 122.443 120.400 0.038 0.000 3.077 21 D HA -0.219 4.421 4.640 -0.000 0.000 0.217 21 D C 0.856 177.304 176.300 0.247 0.000 1.162 21 D CA 1.857 55.931 54.000 0.124 0.000 0.943 21 D CB -1.512 39.360 40.800 0.120 0.000 1.122 21 D HN 0.965 nan 8.370 nan 0.000 0.413 22 H N -1.298 117.812 119.070 0.066 0.000 2.551 22 H HA 0.289 4.845 4.556 -0.000 0.000 0.266 22 H C 1.899 177.246 175.328 0.032 0.000 0.977 22 H CA 0.465 56.546 56.048 0.055 0.000 1.163 22 H CB 0.526 30.331 29.762 0.072 0.000 1.381 22 H HN 0.323 nan 8.280 nan 0.000 0.581 23 G N 1.067 109.951 108.800 0.140 0.000 2.175 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.182 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.182 23 G C 1.023 175.957 174.900 0.056 0.000 1.003 23 G CA 0.148 45.293 45.100 0.075 0.000 0.666 23 G HN 0.292 nan 8.290 nan 0.000 0.506 24 K N -0.010 120.425 120.400 0.058 0.000 2.059 24 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 24 K C 2.469 179.083 176.600 0.023 0.000 1.050 24 K CA 2.076 58.385 56.287 0.036 0.000 0.927 24 K CB -0.386 32.129 32.500 0.024 0.000 0.714 24 K HN 0.373 nan 8.250 nan 0.000 0.447 25 T N 0.461 115.027 114.554 0.019 0.000 2.857 25 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 25 T C 1.984 176.691 174.700 0.013 0.000 1.048 25 T CA 1.521 63.628 62.100 0.013 0.000 1.139 25 T CB -0.277 68.596 68.868 0.009 0.000 0.874 25 T HN 0.252 nan 8.240 nan 0.000 0.455 26 T N 2.458 117.022 114.554 0.016 0.000 2.777 26 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 26 T C 1.890 176.596 174.700 0.011 0.000 1.040 26 T CA 0.759 62.867 62.100 0.013 0.000 1.141 26 T CB -0.429 68.448 68.868 0.015 0.000 0.868 26 T HN 0.137 nan 8.240 nan 0.000 0.444 27 L N 1.200 122.431 121.223 0.015 0.000 2.083 27 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 27 L C 2.414 179.290 176.870 0.009 0.000 1.083 27 L CA 1.856 56.704 54.840 0.012 0.000 0.752 27 L CB -1.279 40.791 42.059 0.018 0.000 0.899 27 L HN 0.169 nan 8.230 nan 0.000 0.433 28 T N 0.007 114.567 114.554 0.010 0.000 2.684 28 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 28 T C 1.921 176.624 174.700 0.005 0.000 1.036 28 T CA 1.532 63.637 62.100 0.007 0.000 1.148 28 T CB -0.595 68.277 68.868 0.007 0.000 0.863 28 T HN 0.559 nan 8.240 nan 0.000 0.436 29 A N 1.493 124.316 122.820 0.005 0.000 1.877 29 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 29 A C 2.669 180.252 177.584 -0.001 0.000 1.186 29 A CA 1.991 54.030 52.037 0.002 0.000 0.620 29 A CB -1.216 17.786 19.000 0.002 0.000 0.822 29 A HN 0.515 nan 8.150 nan 0.000 0.443 30 A N 0.015 122.834 122.820 -0.001 0.000 1.883 30 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 30 A C 2.143 179.723 177.584 -0.006 0.000 1.186 30 A CA 1.631 53.666 52.037 -0.005 0.000 0.624 30 A CB -0.680 18.318 19.000 -0.004 0.000 0.822 30 A HN 0.520 nan 8.150 nan 0.000 0.444 31 I N 0.262 120.832 120.570 -0.001 0.000 2.099 31 I HA -0.293 3.877 4.170 -0.000 0.000 0.239 31 I C 2.874 178.992 176.117 0.002 0.000 1.066 31 I CA 2.039 63.340 61.300 0.002 0.000 1.324 31 I CB -0.964 37.040 38.000 0.007 0.000 1.037 31 I HN 0.525 nan 8.210 nan 0.000 0.401 32 T N -1.785 112.771 114.554 0.003 0.000 2.720 32 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 32 T C 1.790 176.488 174.700 -0.002 0.000 1.037 32 T CA 2.042 64.144 62.100 0.004 0.000 1.144 32 T CB -0.998 67.873 68.868 0.004 0.000 0.864 32 T HN 0.288 nan 8.240 nan 0.000 0.444 33 T N 1.924 116.473 114.554 -0.009 0.000 2.612 33 T HA -0.047 4.303 4.350 -0.000 0.000 0.259 33 T C 2.217 176.897 174.700 -0.033 0.000 1.065 33 T CA 1.371 63.461 62.100 -0.017 0.000 1.167 33 T CB -0.762 68.097 68.868 -0.016 0.000 0.863 33 T HN 0.210 nan 8.240 nan 0.000 0.407 34 V N 1.734 121.624 119.914 -0.040 0.000 2.380 34 V HA -0.163 3.957 4.120 -0.000 0.000 0.251 34 V C 2.505 178.532 176.094 -0.111 0.000 1.063 34 V CA 1.517 63.774 62.300 -0.072 0.000 1.055 34 V CB -0.757 31.028 31.823 -0.064 0.000 0.657 34 V HN 0.410 nan 8.190 nan 0.000 0.455 35 L N -0.392 120.792 121.223 -0.064 0.000 2.027 35 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 35 L C 2.754 179.601 176.870 -0.037 0.000 1.074 35 L CA 1.583 56.395 54.840 -0.047 0.000 0.745 35 L CB -0.822 41.273 42.059 0.060 0.000 0.898 35 L HN 0.373 nan 8.230 nan 0.000 0.433 36 A N 0.326 123.139 122.820 -0.011 0.000 1.877 36 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 36 A C 2.374 179.941 177.584 -0.028 0.000 1.186 36 A CA 2.073 54.112 52.037 0.003 0.000 0.620 36 A CB -0.532 18.471 19.000 0.004 0.000 0.822 36 A HN 0.353 nan 8.150 nan 0.000 0.443 37 K N -1.098 119.268 120.400 -0.056 0.000 2.103 37 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 37 K C 1.672 178.206 176.600 -0.110 0.000 1.048 37 K CA 1.972 58.218 56.287 -0.068 0.000 0.930 37 K CB -0.236 32.223 32.500 -0.068 0.000 0.716 37 K HN 0.449 nan 8.250 nan 0.000 0.444 38 T N -0.727 113.699 114.554 -0.213 0.000 3.031 38 T HA 0.020 4.370 4.350 -0.000 0.000 0.254 38 T C 0.350 174.846 174.700 -0.340 0.000 1.060 38 T CA 0.602 62.476 62.100 -0.377 0.000 1.135 38 T CB 0.028 68.487 68.868 -0.681 0.000 0.896 38 T HN 0.224 nan 8.240 nan 0.000 0.472 39 Y N 0.670 120.969 120.300 -0.002 0.000 2.588 39 Y HA 0.604 5.154 4.550 -0.000 0.000 0.247 39 Y C 1.049 176.948 175.900 -0.001 0.000 1.157 39 Y CA -1.078 57.021 58.100 -0.002 0.000 1.215 39 Y CB 0.705 39.163 38.460 -0.003 0.000 1.245 39 Y HN 0.225 nan 8.280 nan 0.000 0.534 40 G N 0.000 108.863 108.800 0.105 0.000 5.446 40 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 40 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 40 G CA 0.000 45.141 45.100 0.069 0.000 0.502 40 G HN 0.000 nan 8.290 nan 0.000 0.925