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 1ckx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPGTIKENII FGVSYDEYRY RSVIKA 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 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 P HA 0.157 4.565 4.420 -0.020 0.000 0.241 2 P C -0.592 176.698 177.300 -0.017 0.000 1.760 2 P CA -0.321 62.770 63.100 -0.016 0.000 1.081 2 P CB -1.365 30.328 31.700 -0.013 0.000 1.975 3 G N 1.055 109.842 108.800 -0.021 0.000 4.100 3 G HA2 0.180 4.130 3.960 -0.015 0.000 0.294 3 G HA3 0.180 4.130 3.960 -0.016 0.000 0.294 3 G C 0.069 174.948 174.900 -0.035 0.000 1.040 3 G CA 0.253 45.341 45.100 -0.021 0.000 0.829 3 G HN 0.035 8.268 8.290 -0.025 0.041 0.505 4 T N 2.752 117.279 114.554 -0.045 0.000 2.684 4 T HA -0.326 3.969 4.350 -0.091 0.000 0.267 4 T C 1.778 176.437 174.700 -0.068 0.000 1.036 4 T CA 3.928 65.987 62.100 -0.069 0.000 1.148 4 T CB 0.237 69.066 68.868 -0.064 0.000 0.863 4 T HN 0.043 8.201 8.240 -0.037 0.060 0.436 5 I N -1.633 118.912 120.570 -0.042 0.000 2.202 5 I HA -0.280 3.869 4.170 -0.034 0.000 0.242 5 I C 1.733 177.841 176.117 -0.015 0.000 1.091 5 I CA 2.112 63.396 61.300 -0.028 0.000 1.368 5 I CB -0.796 37.194 38.000 -0.016 0.000 1.058 5 I HN -0.109 8.081 8.210 -0.035 0.000 0.410 6 K N -0.426 119.968 120.400 -0.010 0.000 2.173 6 K HA -0.430 3.897 4.320 0.012 0.000 0.207 6 K C 2.111 178.722 176.600 0.018 0.000 1.046 6 K CA 2.865 59.156 56.287 0.006 0.000 0.929 6 K CB -0.499 32.003 32.500 0.004 0.000 0.720 6 K HN 0.045 8.287 8.250 -0.014 0.000 0.453 7 E N -2.453 117.745 120.200 -0.004 0.000 2.047 7 E HA -0.371 4.022 4.350 0.071 0.000 0.191 7 E C 1.800 178.439 176.600 0.066 0.000 0.987 7 E CA 3.102 59.509 56.400 0.012 0.000 0.799 7 E CB -0.605 29.022 29.700 -0.121 0.000 0.752 7 E HN -0.420 7.805 8.360 -0.030 0.116 0.449 8 N N -1.445 117.260 118.700 0.008 0.000 2.430 8 N HA -0.238 4.570 4.740 0.114 0.000 0.186 8 N C 1.293 176.862 175.510 0.099 0.000 1.032 8 N CA 2.574 55.662 53.050 0.063 0.000 0.893 8 N CB -0.131 38.364 38.487 0.014 0.000 0.957 8 N HN -0.367 7.910 8.380 -0.040 0.079 0.442 9 I N -3.647 116.969 120.570 0.076 0.000 3.419 9 I HA -0.114 4.093 4.170 0.062 0.000 0.286 9 I C 0.626 176.792 176.117 0.081 0.000 1.268 9 I CA 0.514 61.854 61.300 0.066 0.000 1.414 9 I CB -0.635 37.389 38.000 0.041 0.000 1.074 9 I HN -0.619 7.431 8.210 0.058 0.194 0.457 10 I N -0.220 120.421 120.570 0.120 0.000 3.718 10 I HA 0.076 4.291 4.170 0.075 0.000 0.297 10 I C 1.139 177.359 176.117 0.171 0.000 1.220 10 I CA 0.205 61.576 61.300 0.118 0.000 1.381 10 I CB 1.661 39.729 38.000 0.114 0.000 1.238 10 I HN 0.108 8.203 8.210 0.140 0.200 0.448 11 F N 1.012 120.979 119.950 0.028 0.000 2.192 11 F HA -0.434 4.126 4.527 0.054 0.000 0.301 11 F C 1.337 177.186 175.800 0.082 0.000 1.079 11 F CA 4.320 62.344 58.000 0.040 0.000 1.303 11 F CB -0.078 38.921 39.000 -0.001 0.000 1.024 11 F HN 1.166 9.548 8.300 0.363 0.137 0.494 12 G N -3.090 105.829 108.800 0.198 0.000 2.394 12 G HA2 -0.297 3.836 3.960 0.198 0.000 0.215 12 G HA3 -0.297 3.745 3.960 0.137 0.000 0.215 12 G C 0.966 175.913 174.900 0.078 0.000 1.165 12 G CA 2.091 47.281 45.100 0.149 0.000 0.784 12 G HN -0.459 7.941 8.290 0.219 0.021 0.535 13 V N 0.052 119.993 119.914 0.044 0.000 2.828 13 V HA -0.316 3.792 4.120 -0.021 0.000 0.260 13 V C 0.877 176.934 176.094 -0.062 0.000 1.101 13 V CA 2.644 64.937 62.300 -0.011 0.000 1.123 13 V CB -0.414 31.404 31.823 -0.008 0.000 0.704 13 V HN -0.241 7.904 8.190 0.068 0.086 0.493 14 S N -0.876 114.789 115.700 -0.058 0.000 2.444 14 S HA -0.028 4.298 4.470 -0.240 0.000 0.223 14 S C 1.561 176.121 174.600 -0.066 0.000 1.054 14 S CA 2.799 60.913 58.200 -0.144 0.000 0.947 14 S CB 0.691 63.815 63.200 -0.127 0.000 0.850 14 S HN -0.536 7.582 8.310 -0.019 0.181 0.527 15 Y N 2.932 123.162 120.300 -0.117 0.000 2.114 15 Y HA -0.415 4.245 4.550 0.182 0.000 0.284 15 Y C 1.442 177.358 175.900 0.027 0.000 1.143 15 Y CA 2.923 61.034 58.100 0.018 0.000 1.135 15 Y CB -0.068 38.384 38.460 -0.014 0.000 0.980 15 Y HN 0.431 8.648 8.280 0.076 0.109 0.499 16 D N -2.995 117.460 120.400 0.091 0.000 2.239 16 D HA -0.358 4.301 4.640 0.031 0.000 0.202 16 D C 1.803 178.089 176.300 -0.023 0.000 0.993 16 D CA 3.111 57.126 54.000 0.024 0.000 0.874 16 D CB -0.674 40.142 40.800 0.026 0.000 0.922 16 D HN 0.162 8.515 8.370 0.151 0.108 0.464 17 E N -2.608 117.525 120.200 -0.112 0.000 2.318 17 E HA -0.101 4.174 4.350 -0.125 0.000 0.193 17 E C 1.756 178.236 176.600 -0.200 0.000 0.998 17 E CA 1.787 58.069 56.400 -0.196 0.000 0.859 17 E CB 0.242 29.738 29.700 -0.341 0.000 0.812 17 E HN -0.578 7.537 8.360 -0.115 0.176 0.492 18 Y N -1.171 119.077 120.300 -0.087 0.000 2.448 18 Y HA -0.058 4.450 4.550 -0.070 0.000 0.289 18 Y C 2.223 177.996 175.900 -0.211 0.000 1.114 18 Y CA 2.213 60.231 58.100 -0.137 0.000 1.235 18 Y CB 0.569 38.933 38.460 -0.161 0.000 1.045 18 Y HN -0.046 7.973 8.280 -0.113 0.193 0.554 19 R N -2.047 118.371 120.500 -0.135 0.000 2.334 19 R HA -0.058 4.181 4.340 -0.169 0.000 0.216 19 R C 1.573 177.847 176.300 -0.044 0.000 0.905 19 R CA 1.502 57.501 56.100 -0.169 0.000 1.064 19 R CB 0.309 30.435 30.300 -0.291 0.000 1.046 19 R HN 0.513 8.582 8.270 -0.162 0.104 0.508 20 Y N 0.864 121.105 120.300 -0.098 0.000 2.301 20 Y HA -0.161 4.353 4.550 -0.060 0.000 0.295 20 Y C 0.785 176.654 175.900 -0.051 0.000 1.119 20 Y CA 2.850 60.909 58.100 -0.068 0.000 1.162 20 Y CB 0.509 38.927 38.460 -0.070 0.000 1.046 20 Y HN -0.700 7.484 8.280 0.111 0.162 0.538 21 R N -2.099 118.475 120.500 0.124 0.000 2.148 21 R HA -0.313 4.057 4.340 0.050 0.000 0.223 21 R C 0.948 177.220 176.300 -0.047 0.000 1.088 21 R CA 2.973 59.104 56.100 0.051 0.000 0.985 21 R CB -0.118 30.240 30.300 0.097 0.000 0.880 21 R HN -0.584 7.790 8.270 0.174 0.000 0.451 22 S N -2.226 113.444 115.700 -0.051 0.000 2.335 22 S HA -0.169 4.277 4.470 -0.040 0.000 0.217 22 S C 2.642 177.180 174.600 -0.104 0.000 1.032 22 S CA 3.260 61.423 58.200 -0.062 0.000 0.985 22 S CB 0.146 63.312 63.200 -0.057 0.000 0.896 22 S HN -0.538 7.728 8.310 -0.029 0.027 0.445 23 V N 2.525 122.352 119.914 -0.145 0.000 2.392 23 V HA -0.248 3.805 4.120 -0.113 0.000 0.249 23 V C 1.465 177.443 176.094 -0.194 0.000 1.059 23 V CA 2.872 65.077 62.300 -0.159 0.000 1.051 23 V CB -0.300 31.415 31.823 -0.180 0.000 0.658 23 V HN -0.570 7.532 8.190 -0.148 0.000 0.455 24 I N -3.769 116.631 120.570 -0.283 0.000 3.855 24 I HA 0.024 4.073 4.170 -0.202 0.000 0.327 24 I C -1.400 174.634 176.117 -0.139 0.000 1.359 24 I CA -1.043 60.103 61.300 -0.257 0.000 1.142 24 I CB -0.534 37.197 38.000 -0.448 0.000 1.041 24 I HN -0.623 7.366 8.210 -0.344 0.015 0.403 25 K N 2.828 123.165 120.400 -0.103 0.000 2.361 25 K HA -0.236 4.062 4.320 -0.039 -0.001 0.283 25 K C -0.433 176.141 176.600 -0.043 0.000 1.078 25 K CA 0.718 56.973 56.287 -0.054 0.000 1.041 25 K CB -1.040 31.436 32.500 -0.041 0.000 0.932 25 K HN -0.471 7.494 8.250 -0.116 0.216 0.462 26 A N 0.000 122.801 122.820 -0.031 0.000 2.254 26 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 26 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 26 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 26 A HN 0.000 8.135 8.150 -0.025 0.000 0.486