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 1cos_1_C DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKLQALE KKLEALEHG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.312 56.400 -0.146 0.000 0.976 1 E CB 0.000 29.545 29.700 -0.258 0.000 0.812 2 W N 2.242 123.542 121.300 0.000 0.000 2.338 2 W HA -0.082 4.578 4.660 0.001 0.000 0.304 2 W C 1.895 178.414 176.519 0.000 0.000 1.212 2 W CA 1.558 58.903 57.345 0.000 0.000 1.264 2 W CB -0.973 28.488 29.460 0.000 0.000 1.142 2 W HN 0.234 nan 8.180 nan 0.000 0.512 3 E N 0.171 120.489 120.200 0.197 0.000 2.110 3 E HA -0.128 4.214 4.350 -0.013 0.000 0.193 3 E C 2.397 179.044 176.600 0.079 0.000 0.988 3 E CA 1.927 58.396 56.400 0.116 0.000 0.804 3 E CB -0.756 28.985 29.700 0.068 0.000 0.745 3 E HN 0.115 nan 8.360 nan 0.000 0.458 4 A N 0.352 123.208 122.820 0.060 0.000 1.933 4 A HA -0.137 4.175 4.320 -0.013 0.000 0.218 4 A C 2.158 179.777 177.584 0.058 0.000 1.175 4 A CA 1.050 53.113 52.037 0.043 0.000 0.628 4 A CB -0.568 18.445 19.000 0.022 0.000 0.814 4 A HN 0.192 nan 8.150 nan 0.000 0.444 5 L N -0.822 120.455 121.223 0.089 0.000 2.027 5 L HA -0.178 4.154 4.340 -0.013 0.000 0.206 5 L C 2.596 179.508 176.870 0.070 0.000 1.074 5 L CA 1.593 56.486 54.840 0.087 0.000 0.745 5 L CB -0.490 41.648 42.059 0.131 0.000 0.898 5 L HN 0.449 nan 8.230 nan 0.000 0.433 6 E N -0.363 119.886 120.200 0.082 0.000 2.110 6 E HA -0.238 4.104 4.350 -0.013 0.000 0.193 6 E C 2.128 178.752 176.600 0.040 0.000 0.988 6 E CA 0.718 57.151 56.400 0.054 0.000 0.804 6 E CB 0.002 29.739 29.700 0.063 0.000 0.745 6 E HN 0.211 nan 8.360 nan 0.000 0.458 7 K N 1.220 121.646 120.400 0.043 0.000 2.044 7 K HA -0.199 4.114 4.320 -0.013 0.000 0.210 7 K C 1.969 178.583 176.600 0.024 0.000 1.049 7 K CA 1.270 57.575 56.287 0.031 0.000 0.927 7 K CB -0.030 32.488 32.500 0.029 0.000 0.713 7 K HN 0.001 nan 8.250 nan 0.000 0.443 8 K N 0.436 120.852 120.400 0.026 0.000 2.025 8 K HA -0.126 4.186 4.320 -0.013 0.000 0.207 8 K C 2.206 178.817 176.600 0.017 0.000 1.049 8 K CA 0.624 56.924 56.287 0.021 0.000 0.933 8 K CB -0.352 32.162 32.500 0.024 0.000 0.714 8 K HN 0.033 nan 8.250 nan 0.000 0.438 9 L N 1.161 122.395 121.223 0.019 0.000 2.013 9 L HA -0.184 4.148 4.340 -0.013 0.000 0.212 9 L C 2.412 179.288 176.870 0.011 0.000 1.073 9 L CA 1.950 56.798 54.840 0.014 0.000 0.753 9 L CB -1.202 40.864 42.059 0.012 0.000 0.890 9 L HN 0.154 nan 8.230 nan 0.000 0.432 10 A N -1.310 121.518 122.820 0.013 0.000 1.930 10 A HA -0.078 4.234 4.320 -0.013 0.000 0.217 10 A C 2.420 180.010 177.584 0.010 0.000 1.175 10 A CA 1.634 53.678 52.037 0.011 0.000 0.627 10 A CB -0.781 18.227 19.000 0.013 0.000 0.815 10 A HN 0.431 nan 8.150 nan 0.000 0.443 11 A N -0.361 122.465 122.820 0.011 0.000 1.929 11 A HA 0.072 4.384 4.320 -0.013 0.000 0.216 11 A C 2.127 179.715 177.584 0.007 0.000 1.176 11 A CA 1.293 53.336 52.037 0.009 0.000 0.628 11 A CB -0.492 18.514 19.000 0.009 0.000 0.816 11 A HN 0.455 nan 8.150 nan 0.000 0.444 12 L N -0.860 120.368 121.223 0.007 0.000 2.027 12 L HA -0.175 4.157 4.340 -0.013 0.000 0.206 12 L C 2.567 179.439 176.870 0.004 0.000 1.074 12 L CA 1.752 56.596 54.840 0.006 0.000 0.745 12 L CB -0.541 41.522 42.059 0.006 0.000 0.898 12 L HN 0.536 nan 8.230 nan 0.000 0.433 13 E N -0.130 120.072 120.200 0.005 0.000 2.219 13 E HA -0.236 4.106 4.350 -0.013 0.000 0.198 13 E C 2.128 178.730 176.600 0.003 0.000 0.998 13 E CA 1.446 57.848 56.400 0.003 0.000 0.818 13 E CB 0.114 29.816 29.700 0.004 0.000 0.741 13 E HN 0.375 nan 8.360 nan 0.000 0.477 14 S N -0.115 115.588 115.700 0.004 0.000 2.395 14 S HA -0.046 4.416 4.470 -0.013 0.000 0.225 14 S C 1.653 176.255 174.600 0.003 0.000 1.027 14 S CA 0.766 58.968 58.200 0.004 0.000 0.965 14 S CB 0.036 63.239 63.200 0.004 0.000 0.812 14 S HN 0.217 nan 8.310 nan 0.000 0.482 15 K N 0.946 121.347 120.400 0.003 0.000 2.103 15 K HA 0.133 4.445 4.320 -0.013 0.000 0.204 15 K C 1.854 178.454 176.600 0.000 0.000 1.052 15 K CA 0.714 57.002 56.287 0.002 0.000 0.945 15 K CB -0.214 32.287 32.500 0.002 0.000 0.722 15 K HN 0.239 nan 8.250 nan 0.000 0.443 16 L N 0.853 122.076 121.223 0.000 0.000 2.265 16 L HA -0.216 4.116 4.340 -0.013 0.000 0.215 16 L C 2.546 179.416 176.870 -0.001 0.000 1.117 16 L CA 0.967 55.807 54.840 -0.001 0.000 0.782 16 L CB -0.094 41.965 42.059 -0.000 0.000 0.914 16 L HN 0.239 nan 8.230 nan 0.000 0.441 17 Q N -0.420 119.380 119.800 0.000 0.000 2.049 17 Q HA -0.122 4.210 4.340 -0.013 0.000 0.198 17 Q C 2.217 178.217 176.000 0.000 0.000 0.971 17 Q CA 1.617 57.420 55.803 0.001 0.000 0.833 17 Q CB -0.091 28.649 28.738 0.002 0.000 0.896 17 Q HN 0.441 nan 8.270 nan 0.000 0.434 18 A N 0.798 123.618 122.820 0.000 0.000 1.842 18 A HA -0.241 4.071 4.320 -0.013 0.000 0.217 18 A C 2.077 179.659 177.584 -0.003 0.000 1.206 18 A CA 1.783 53.819 52.037 -0.001 0.000 0.630 18 A CB -1.301 17.699 19.000 -0.000 0.000 0.839 18 A HN 0.481 nan 8.150 nan 0.000 0.447 19 L N -0.965 120.256 121.223 -0.004 0.000 2.051 19 L HA -0.275 4.058 4.340 -0.013 0.000 0.214 19 L C 2.753 179.616 176.870 -0.011 0.000 1.076 19 L CA 2.211 57.046 54.840 -0.008 0.000 0.758 19 L CB -0.625 41.430 42.059 -0.007 0.000 0.890 19 L HN 0.630 nan 8.230 nan 0.000 0.433 20 E N 0.363 120.558 120.200 -0.009 0.000 2.204 20 E HA -0.223 4.120 4.350 -0.013 0.000 0.194 20 E C 1.991 178.584 176.600 -0.011 0.000 0.989 20 E CA 1.241 57.635 56.400 -0.011 0.000 0.824 20 E CB 0.114 29.810 29.700 -0.006 0.000 0.756 20 E HN 0.110 nan 8.360 nan 0.000 0.477 21 K N 0.390 120.787 120.400 -0.006 0.000 2.057 21 K HA -0.025 4.287 4.320 -0.013 0.000 0.206 21 K C 1.937 178.532 176.600 -0.009 0.000 1.050 21 K CA 1.348 57.633 56.287 -0.003 0.000 0.935 21 K CB -0.020 32.481 32.500 0.002 0.000 0.715 21 K HN 0.018 nan 8.250 nan 0.000 0.439 22 K N 0.050 120.442 120.400 -0.013 0.000 2.026 22 K HA -0.066 4.246 4.320 -0.013 0.000 0.208 22 K C 1.968 178.548 176.600 -0.033 0.000 1.048 22 K CA 1.217 57.493 56.287 -0.018 0.000 0.929 22 K CB -0.147 32.345 32.500 -0.014 0.000 0.713 22 K HN 0.017 nan 8.250 nan 0.000 0.439 23 L N 0.630 121.829 121.223 -0.039 0.000 1.943 23 L HA -0.225 4.107 4.340 -0.013 0.000 0.215 23 L C 2.394 179.202 176.870 -0.103 0.000 1.074 23 L CA 1.500 56.304 54.840 -0.060 0.000 0.759 23 L CB -0.408 41.618 42.059 -0.054 0.000 0.888 23 L HN 0.252 nan 8.230 nan 0.000 0.433 24 E N -0.252 119.878 120.200 -0.115 0.000 2.448 24 E HA -0.221 4.121 4.350 -0.013 0.000 0.203 24 E C 1.800 178.280 176.600 -0.201 0.000 1.046 24 E CA 0.828 57.102 56.400 -0.211 0.000 0.871 24 E CB 0.119 29.742 29.700 -0.129 0.000 0.790 24 E HN 0.487 nan 8.360 nan 0.000 0.545 25 A N -0.158 122.609 122.820 -0.089 0.000 1.943 25 A HA 0.034 4.346 4.320 -0.013 0.000 0.213 25 A C 1.925 179.482 177.584 -0.045 0.000 1.181 25 A CA 0.249 52.266 52.037 -0.034 0.000 0.653 25 A CB -0.141 18.854 19.000 -0.007 0.000 0.833 25 A HN 0.254 nan 8.150 nan 0.000 0.451 26 L N -0.123 121.060 121.223 -0.067 0.000 1.961 26 L HA -0.070 4.262 4.340 -0.013 0.000 0.209 26 L C 1.456 178.276 176.870 -0.084 0.000 1.075 26 L CA 0.939 55.746 54.840 -0.055 0.000 0.749 26 L CB -0.472 41.556 42.059 -0.050 0.000 0.890 26 L HN 0.556 nan 8.230 nan 0.000 0.433 27 E N 0.695 120.803 120.200 -0.153 0.000 2.480 27 E HA -0.127 4.215 4.350 -0.013 0.000 0.258 27 E C -0.270 176.140 176.600 -0.316 0.000 0.984 27 E CA -0.110 56.169 56.400 -0.201 0.000 0.930 27 E CB 0.086 29.623 29.700 -0.271 0.000 0.936 27 E HN 0.444 nan 8.360 nan 0.000 0.466 28 H N 1.050 120.120 119.070 0.000 0.000 2.680 28 H HA -0.170 4.378 4.556 -0.014 0.000 0.328 28 H C -0.401 174.927 175.328 0.000 0.000 1.139 28 H CA 0.853 56.901 56.048 0.000 0.000 1.124 28 H CB -1.865 27.897 29.762 -0.000 0.000 1.584 28 H HN 0.963 nan 8.280 nan 0.000 0.410 29 G N 0.000 108.867 108.800 0.111 0.000 0.000 29 G HA2 0.000 3.952 3.960 -0.013 0.000 0.000 29 G HA3 0.000 3.952 3.960 -0.013 0.000 0.000 29 G CA 0.000 45.141 45.100 0.069 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000