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 1ce9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSVKELEDKV EELLSKNYHL ENEVARLKKL VGER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 2.229 117.927 115.700 -0.004 0.000 2.585 2 S HA 0.409 4.878 4.470 -0.002 0.000 0.273 2 S C 1.051 175.649 174.600 -0.005 0.000 1.339 2 S CA -0.530 57.667 58.200 -0.004 0.000 1.028 2 S CB 1.017 64.215 63.200 -0.003 0.000 0.906 2 S HN 0.610 nan 8.310 nan 0.000 0.528 3 V N 2.429 122.340 119.914 -0.004 0.000 2.287 3 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 3 V C 2.731 178.821 176.094 -0.005 0.000 1.053 3 V CA 2.423 64.721 62.300 -0.005 0.000 1.027 3 V CB -1.042 30.778 31.823 -0.004 0.000 0.646 3 V HN 1.035 nan 8.190 nan 0.000 0.447 4 K N 0.913 121.310 120.400 -0.005 0.000 2.103 4 K HA -0.239 4.080 4.320 -0.002 0.000 0.207 4 K C 2.042 178.638 176.600 -0.006 0.000 1.048 4 K CA 2.136 58.420 56.287 -0.005 0.000 0.930 4 K CB -0.412 32.086 32.500 -0.003 0.000 0.716 4 K HN 0.576 nan 8.250 nan 0.000 0.444 5 E N -0.108 120.089 120.200 -0.005 0.000 2.077 5 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 5 E C 1.868 178.463 176.600 -0.008 0.000 0.989 5 E CA 1.312 57.709 56.400 -0.006 0.000 0.800 5 E CB -0.105 29.592 29.700 -0.005 0.000 0.746 5 E HN 0.371 nan 8.360 nan 0.000 0.452 6 L N 0.457 121.675 121.223 -0.009 0.000 2.109 6 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 6 L C 2.407 179.269 176.870 -0.014 0.000 1.086 6 L CA 1.156 55.989 54.840 -0.011 0.000 0.760 6 L CB -0.275 41.778 42.059 -0.010 0.000 0.910 6 L HN 0.155 nan 8.230 nan 0.000 0.437 7 E N 0.021 120.214 120.200 -0.012 0.000 2.110 7 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 7 E C 1.620 178.211 176.600 -0.015 0.000 0.988 7 E CA 1.206 57.598 56.400 -0.013 0.000 0.804 7 E CB 0.009 29.703 29.700 -0.010 0.000 0.745 7 E HN 0.410 nan 8.360 nan 0.000 0.458 8 D N 0.307 120.700 120.400 -0.012 0.000 2.178 8 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 8 D C 1.791 178.081 176.300 -0.017 0.000 0.974 8 D CA 0.955 54.948 54.000 -0.012 0.000 0.841 8 D CB -0.003 40.792 40.800 -0.008 0.000 0.953 8 D HN -0.027 nan 8.370 nan 0.000 0.478 9 K N 0.384 120.774 120.400 -0.018 0.000 2.057 9 K HA -0.053 4.266 4.320 -0.002 0.000 0.206 9 K C 1.844 178.426 176.600 -0.031 0.000 1.050 9 K CA 0.718 56.992 56.287 -0.021 0.000 0.935 9 K CB -0.263 32.226 32.500 -0.018 0.000 0.715 9 K HN -0.101 nan 8.250 nan 0.000 0.439 10 V N 1.485 121.379 119.914 -0.033 0.000 2.295 10 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 10 V C 2.021 178.080 176.094 -0.058 0.000 1.049 10 V CA 2.215 64.487 62.300 -0.045 0.000 1.024 10 V CB -0.484 31.316 31.823 -0.039 0.000 0.648 10 V HN 0.417 nan 8.190 nan 0.000 0.447 11 E N -0.381 119.792 120.200 -0.044 0.000 2.118 11 E HA -0.270 4.079 4.350 -0.002 0.000 0.195 11 E C 2.296 178.862 176.600 -0.056 0.000 0.992 11 E CA 1.441 57.813 56.400 -0.046 0.000 0.804 11 E CB -0.109 29.575 29.700 -0.027 0.000 0.741 11 E HN 0.713 nan 8.360 nan 0.000 0.458 12 E N 0.738 120.912 120.200 -0.044 0.000 2.072 12 E HA -0.169 4.180 4.350 -0.002 0.000 0.190 12 E C 2.037 178.602 176.600 -0.057 0.000 0.982 12 E CA 0.652 57.028 56.400 -0.040 0.000 0.803 12 E CB 0.042 29.728 29.700 -0.023 0.000 0.755 12 E HN 0.250 nan 8.360 nan 0.000 0.453 13 L N 0.707 121.890 121.223 -0.065 0.000 2.217 13 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 13 L C 2.577 179.366 176.870 -0.135 0.000 1.107 13 L CA 0.116 54.909 54.840 -0.079 0.000 0.783 13 L CB -0.216 41.803 42.059 -0.067 0.000 0.919 13 L HN 0.267 nan 8.230 nan 0.000 0.442 14 L N -0.949 120.173 121.223 -0.169 0.000 2.109 14 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 14 L C 2.626 179.293 176.870 -0.338 0.000 1.086 14 L CA 1.687 56.349 54.840 -0.296 0.000 0.760 14 L CB -0.477 41.428 42.059 -0.256 0.000 0.910 14 L HN 0.073 nan 8.230 nan 0.000 0.437 15 S N -0.737 114.835 115.700 -0.214 0.000 2.368 15 S HA -0.227 4.242 4.470 -0.002 0.000 0.224 15 S C 2.132 176.540 174.600 -0.321 0.000 1.029 15 S CA 1.562 59.608 58.200 -0.258 0.000 0.988 15 S CB -0.248 62.837 63.200 -0.191 0.000 0.838 15 S HN 0.491 nan 8.310 nan 0.000 0.462 16 K N 2.212 122.525 120.400 -0.146 0.000 2.097 16 K HA 0.021 4.340 4.320 -0.002 0.000 0.205 16 K C 2.058 178.648 176.600 -0.017 0.000 1.050 16 K CA 1.514 57.789 56.287 -0.020 0.000 0.938 16 K CB -0.554 31.947 32.500 0.001 0.000 0.718 16 K HN 0.450 nan 8.250 nan 0.000 0.442 17 N N -0.602 118.034 118.700 -0.108 0.000 2.084 17 N HA -0.195 4.544 4.740 -0.002 0.000 0.190 17 N C 1.330 176.833 175.510 -0.011 0.000 1.030 17 N CA 1.393 54.376 53.050 -0.112 0.000 0.849 17 N CB -0.130 38.205 38.487 -0.254 0.000 1.012 17 N HN 0.216 nan 8.380 nan 0.000 0.423 18 Y N 0.884 121.152 120.300 -0.054 0.000 2.293 18 Y HA -0.038 4.512 4.550 0.001 0.000 0.291 18 Y C 2.288 178.217 175.900 0.049 0.000 1.137 18 Y CA 0.658 58.739 58.100 -0.032 0.000 1.202 18 Y CB -0.958 37.454 38.460 -0.080 0.000 0.990 18 Y HN 0.331 nan 8.280 nan 0.000 0.537 19 H N -1.205 117.957 119.070 0.154 0.000 2.423 19 H HA -0.073 4.482 4.556 -0.002 0.000 0.297 19 H C 2.050 177.416 175.328 0.063 0.000 1.075 19 H CA 0.757 56.857 56.048 0.087 0.000 1.342 19 H CB 0.062 29.858 29.762 0.057 0.000 1.395 19 H HN 0.230 nan 8.280 nan 0.000 0.530 20 L N 0.334 121.666 121.223 0.182 0.000 2.095 20 L HA -0.112 4.227 4.340 -0.002 0.000 0.204 20 L C 2.347 179.275 176.870 0.097 0.000 1.080 20 L CA 0.706 55.610 54.840 0.107 0.000 0.759 20 L CB -0.094 42.007 42.059 0.070 0.000 0.914 20 L HN 0.282 nan 8.230 nan 0.000 0.439 21 E N 0.335 120.607 120.200 0.122 0.000 2.118 21 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 21 E C 1.822 178.474 176.600 0.087 0.000 0.992 21 E CA 1.013 57.479 56.400 0.110 0.000 0.804 21 E CB -0.242 29.558 29.700 0.168 0.000 0.741 21 E HN 0.480 nan 8.360 nan 0.000 0.458 22 N N 0.974 119.735 118.700 0.103 0.000 2.142 22 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 22 N C 1.809 177.348 175.510 0.050 0.000 1.023 22 N CA 1.027 54.119 53.050 0.071 0.000 0.852 22 N CB -0.340 38.201 38.487 0.091 0.000 0.998 22 N HN 0.142 nan 8.380 nan 0.000 0.424 23 E N 0.914 121.146 120.200 0.054 0.000 2.110 23 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 23 E C 1.868 178.485 176.600 0.028 0.000 0.988 23 E CA 0.823 57.243 56.400 0.033 0.000 0.804 23 E CB -0.183 29.536 29.700 0.032 0.000 0.745 23 E HN 0.250 nan 8.360 nan 0.000 0.458 24 V N -1.354 118.581 119.914 0.034 0.000 2.548 24 V HA 0.016 4.135 4.120 -0.002 0.000 0.249 24 V C 2.213 178.320 176.094 0.022 0.000 1.055 24 V CA 1.647 63.963 62.300 0.027 0.000 1.065 24 V CB -0.865 30.976 31.823 0.030 0.000 0.681 24 V HN 0.277 nan 8.190 nan 0.000 0.462 25 A N 0.451 123.286 122.820 0.025 0.000 2.015 25 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 25 A C 2.486 180.077 177.584 0.013 0.000 1.163 25 A CA 1.657 53.705 52.037 0.018 0.000 0.646 25 A CB -0.597 18.414 19.000 0.018 0.000 0.806 25 A HN 0.605 nan 8.150 nan 0.000 0.448 26 R N -0.321 120.187 120.500 0.013 0.000 2.062 26 R HA 0.033 4.372 4.340 -0.002 0.000 0.229 26 R C 1.857 178.161 176.300 0.007 0.000 1.128 26 R CA 1.242 57.347 56.100 0.009 0.000 0.960 26 R CB -0.327 29.977 30.300 0.008 0.000 0.855 26 R HN 0.498 nan 8.270 nan 0.000 0.432 27 L N 0.752 121.980 121.223 0.009 0.000 2.093 27 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 27 L C 2.569 179.443 176.870 0.007 0.000 1.085 27 L CA 1.268 56.112 54.840 0.008 0.000 0.755 27 L CB -0.373 41.691 42.059 0.009 0.000 0.904 27 L HN 0.173 nan 8.230 nan 0.000 0.435 28 K N 0.044 120.449 120.400 0.009 0.000 2.074 28 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 28 K C 2.189 178.793 176.600 0.006 0.000 1.048 28 K CA 1.334 57.626 56.287 0.008 0.000 0.926 28 K CB 0.025 32.531 32.500 0.009 0.000 0.713 28 K HN 0.066 nan 8.250 nan 0.000 0.444 29 K N 1.001 121.404 120.400 0.005 0.000 2.062 29 K HA -0.011 4.308 4.320 -0.002 0.000 0.205 29 K C 1.965 178.567 176.600 0.003 0.000 1.051 29 K CA 0.705 56.994 56.287 0.004 0.000 0.941 29 K CB -0.540 31.962 32.500 0.003 0.000 0.719 29 K HN 0.118 nan 8.250 nan 0.000 0.440 30 L N 0.235 121.460 121.223 0.003 0.000 2.187 30 L HA -0.142 4.197 4.340 -0.002 0.000 0.213 30 L C 1.774 178.645 176.870 0.002 0.000 1.100 30 L CA 1.071 55.913 54.840 0.002 0.000 0.765 30 L CB -0.064 41.997 42.059 0.002 0.000 0.904 30 L HN -0.046 nan 8.230 nan 0.000 0.437 31 V N -0.833 119.083 119.914 0.003 0.000 3.542 31 V HA 0.202 4.321 4.120 -0.002 0.000 0.296 31 V C 1.483 177.579 176.094 0.003 0.000 1.364 31 V CA 0.858 63.160 62.300 0.003 0.000 1.118 31 V CB 0.114 31.939 31.823 0.004 0.000 0.972 31 V HN 0.681 nan 8.190 nan 0.000 0.430 32 G N 0.748 109.550 108.800 0.003 0.000 2.196 32 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.268 32 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.268 32 G C 0.348 175.250 174.900 0.003 0.000 0.975 32 G CA 0.831 45.932 45.100 0.003 0.000 0.648 32 G HN 0.624 nan 8.290 nan 0.000 0.538 33 E N 0.657 120.859 120.200 0.004 0.000 2.410 33 E HA 0.397 4.746 4.350 -0.002 0.000 0.255 33 E C 1.483 178.086 176.600 0.004 0.000 1.194 33 E CA -0.309 56.093 56.400 0.004 0.000 0.955 33 E CB 0.405 30.108 29.700 0.005 0.000 0.988 33 E HN 0.583 nan 8.360 nan 0.000 0.461 34 R N 0.000 120.503 120.500 0.005 0.000 2.786 34 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 34 R CA 0.000 56.103 56.100 0.005 0.000 0.921 34 R CB 0.000 30.303 30.300 0.005 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535