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 1eci_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIPKKIWET VcPTVEPWAK KCSGDIATYI KREcGKL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.918 174.900 0.029 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 V N 3.012 122.953 119.914 0.045 0.000 2.963 2 V HA -0.003 4.193 4.120 0.127 0.000 0.306 2 V C -1.429 174.705 176.094 0.065 0.000 1.077 2 V CA 0.342 62.697 62.300 0.091 0.000 1.124 2 V CB 0.731 32.615 31.823 0.101 0.000 0.987 2 V HN -0.175 8.037 8.190 0.037 0.000 0.487 3 I N 7.157 127.801 120.570 0.123 0.000 2.354 3 I HA 0.339 4.408 4.170 -0.168 0.000 0.292 3 I C -1.587 174.534 176.117 0.008 0.000 0.989 3 I CA -2.537 58.702 61.300 -0.101 0.000 1.188 3 I CB 1.099 38.803 38.000 -0.493 0.000 1.342 3 I HN 0.336 8.716 8.210 0.284 0.000 0.457 4 P HA 0.246 4.753 4.420 0.144 0.000 0.279 4 P C -0.253 177.118 177.300 0.118 0.000 1.276 4 P CA -1.241 61.890 63.100 0.052 0.000 0.801 4 P CB 1.344 33.045 31.700 0.003 0.000 1.127 5 K N 0.834 121.357 120.400 0.206 0.000 2.044 5 K HA -0.411 4.154 4.320 0.407 0.000 0.210 5 K C 1.839 178.531 176.600 0.154 0.000 1.049 5 K CA 4.460 60.892 56.287 0.241 0.000 0.927 5 K CB -0.090 32.494 32.500 0.140 0.000 0.713 5 K HN 0.386 8.732 8.250 0.159 0.000 0.443 6 K N -1.186 119.252 120.400 0.064 0.000 2.020 6 K HA -0.243 4.267 4.320 0.038 -0.167 0.212 6 K C 2.351 178.945 176.600 -0.009 0.000 1.050 6 K CA 2.779 59.080 56.287 0.024 0.000 0.929 6 K CB -1.200 31.300 32.500 0.001 0.000 0.714 6 K HN 0.138 8.422 8.250 0.055 0.000 0.443 7 I N -2.210 118.301 120.570 -0.097 0.000 2.226 7 I HA -0.378 3.713 4.170 -0.131 0.000 0.245 7 I C 1.983 177.996 176.117 -0.173 0.000 1.100 7 I CA 2.435 63.614 61.300 -0.202 0.000 1.374 7 I CB -0.910 36.869 38.000 -0.368 0.000 1.057 7 I HN -0.267 7.878 8.210 -0.108 0.000 0.413 8 W N -1.738 119.559 121.300 -0.005 0.000 2.338 8 W HA -0.536 4.108 4.660 -0.027 0.000 0.304 8 W C 2.480 178.983 176.519 -0.025 0.000 1.212 8 W CA 2.995 60.324 57.345 -0.026 0.000 1.264 8 W CB -0.504 28.926 29.460 -0.050 0.000 1.142 8 W HN -0.430 7.648 8.180 -0.170 0.000 0.512 9 E N -2.243 118.075 120.200 0.196 0.000 2.051 9 E HA -0.295 4.116 4.350 0.102 0.000 0.192 9 E C 2.173 178.812 176.600 0.064 0.000 0.991 9 E CA 2.415 58.877 56.400 0.104 0.000 0.799 9 E CB -0.219 29.523 29.700 0.069 0.000 0.748 9 E HN -0.484 7.982 8.360 0.189 0.007 0.449 10 T N 0.611 115.188 114.554 0.039 0.000 2.708 10 T HA -0.262 4.095 4.350 0.012 0.000 0.266 10 T C 1.925 176.638 174.700 0.022 0.000 1.037 10 T CA 4.165 66.273 62.100 0.014 0.000 1.146 10 T CB 0.222 69.082 68.868 -0.013 0.000 0.865 10 T HN -0.333 7.849 8.240 0.033 0.078 0.435 11 V N -3.060 116.876 119.914 0.037 0.000 2.515 11 V HA -0.259 3.888 4.120 0.044 0.000 0.250 11 V C 0.952 177.088 176.094 0.070 0.000 1.058 11 V CA 2.405 64.741 62.300 0.061 0.000 1.064 11 V CB -0.824 31.047 31.823 0.079 0.000 0.675 11 V HN -0.245 7.965 8.190 0.033 0.000 0.461 12 c N 0.989 119.639 118.600 0.084 0.000 2.288 12 c HA -0.451 4.164 4.570 0.075 0.000 0.260 12 c C 0.592 174.678 174.090 -0.006 0.000 1.094 12 c CA 5.960 62.320 56.329 0.051 0.000 1.822 12 c CB -3.058 39.474 42.510 0.036 0.000 2.004 12 c HN -0.154 8.109 8.230 0.105 0.029 0.420 13 P HA -0.104 4.266 4.420 -0.084 0.000 0.215 13 P C 0.608 177.811 177.300 -0.161 0.000 1.157 13 P CA 2.668 65.719 63.100 -0.082 0.000 0.863 13 P CB -0.613 31.049 31.700 -0.063 0.000 0.787 14 T N -0.644 113.826 114.554 -0.141 0.000 2.684 14 T HA -0.195 3.957 4.350 -0.331 0.000 0.267 14 T C 1.857 176.248 174.700 -0.516 0.000 1.036 14 T CA 4.048 65.995 62.100 -0.256 0.000 1.148 14 T CB 0.132 68.974 68.868 -0.043 0.000 0.863 14 T HN -0.496 7.702 8.240 -0.070 0.000 0.436 15 V N -2.172 117.663 119.914 -0.132 0.000 2.667 15 V HA -0.272 4.074 4.120 0.377 0.000 0.252 15 V C 1.000 177.055 176.094 -0.065 0.000 1.065 15 V CA 3.019 65.366 62.300 0.077 0.000 1.083 15 V CB -0.462 31.508 31.823 0.245 0.000 0.692 15 V HN -0.380 7.799 8.190 -0.019 0.000 0.468 16 E N 0.998 121.111 120.200 -0.146 0.000 2.055 16 E HA -0.283 4.038 4.350 -0.047 0.000 0.209 16 E C -0.729 175.780 176.600 -0.151 0.000 1.036 16 E CA 4.746 61.075 56.400 -0.118 0.000 0.849 16 E CB -2.318 27.309 29.700 -0.123 0.000 0.767 16 E HN -0.269 7.863 8.360 -0.151 0.137 0.461 17 P HA -0.149 4.182 4.420 -0.148 0.000 0.215 17 P C 1.972 179.216 177.300 -0.093 0.000 1.153 17 P CA 2.608 65.551 63.100 -0.261 0.000 0.853 17 P CB -0.715 30.725 31.700 -0.434 0.000 0.788 18 W N -2.456 118.855 121.300 0.019 0.000 2.358 18 W HA -0.225 4.446 4.660 0.019 0.000 0.303 18 W C 2.213 178.746 176.519 0.022 0.000 1.208 18 W CA 1.193 58.551 57.345 0.022 0.000 1.274 18 W CB -1.740 27.738 29.460 0.029 0.000 1.138 18 W HN -0.771 7.079 8.180 -0.549 0.000 0.515 19 A N -0.283 122.677 122.820 0.233 0.000 1.851 19 A HA -0.310 4.111 4.320 0.168 0.000 0.216 19 A C 1.928 179.566 177.584 0.090 0.000 1.195 19 A CA 2.530 54.654 52.037 0.146 0.000 0.622 19 A CB -0.347 18.709 19.000 0.094 0.000 0.831 19 A HN -0.102 8.076 8.150 0.192 0.087 0.444 20 K N -2.808 117.625 120.400 0.056 0.000 2.097 20 K HA -0.235 4.103 4.320 0.030 0.000 0.206 20 K C 2.627 179.257 176.600 0.050 0.000 1.049 20 K CA 2.084 58.393 56.287 0.037 0.000 0.933 20 K CB -0.205 32.303 32.500 0.014 0.000 0.717 20 K HN -0.613 7.662 8.250 0.042 0.000 0.442 21 K N -0.220 120.223 120.400 0.071 0.000 3.277 21 K HA -0.007 4.348 4.320 0.058 0.000 0.280 21 K C -1.084 175.573 176.600 0.095 0.000 1.182 21 K CA -0.321 56.014 56.287 0.081 0.000 1.219 21 K CB -1.474 31.085 32.500 0.098 0.000 1.373 21 K HN -0.489 7.808 8.250 0.078 0.000 0.392 22 C N -1.658 117.689 119.300 0.078 0.000 3.284 22 C HA 0.185 4.682 4.460 0.062 0.000 0.348 22 C C -2.118 172.904 174.990 0.053 0.000 1.448 22 C CA -1.221 57.840 59.018 0.071 0.000 1.223 22 C CB 1.059 28.856 27.740 0.096 0.000 1.588 22 C HN -0.336 7.818 8.230 0.067 0.116 0.451 23 S N 0.960 116.688 115.700 0.047 0.000 2.752 23 S HA 0.105 4.598 4.470 0.038 0.000 0.284 23 S C -0.568 174.055 174.600 0.038 0.000 1.189 23 S CA -0.205 58.017 58.200 0.038 0.000 0.835 23 S CB 2.040 65.257 63.200 0.028 0.000 1.192 23 S HN 0.179 8.517 8.310 0.047 0.000 0.506 24 G N -0.330 108.489 108.800 0.031 0.000 2.757 24 G HA2 -0.281 3.692 3.960 0.023 0.000 0.638 24 G HA3 -0.281 3.696 3.960 0.030 0.000 0.638 24 G C -0.140 174.783 174.900 0.038 0.000 1.344 24 G CA -0.510 44.608 45.100 0.030 0.000 0.855 24 G HN 0.086 8.393 8.290 0.027 0.000 0.537 25 D N 0.498 120.918 120.400 0.033 0.000 2.104 25 D HA -0.224 4.438 4.640 0.036 0.000 0.194 25 D C 2.000 178.344 176.300 0.075 0.000 0.994 25 D CA 3.208 57.231 54.000 0.038 0.000 0.830 25 D CB 0.019 40.828 40.800 0.015 0.000 0.959 25 D HN 0.324 8.709 8.370 0.025 0.000 0.452 26 I N -1.251 119.367 120.570 0.080 0.000 2.226 26 I HA -0.288 3.989 4.170 0.178 0.000 0.245 26 I C 1.733 177.950 176.117 0.166 0.000 1.100 26 I CA 2.070 63.455 61.300 0.141 0.000 1.374 26 I CB -1.397 36.669 38.000 0.111 0.000 1.057 26 I HN -0.148 8.096 8.210 0.056 0.000 0.413 27 A N -0.229 122.656 122.820 0.108 0.000 1.892 27 A HA -0.385 3.998 4.320 0.105 0.000 0.218 27 A C 2.098 179.719 177.584 0.062 0.000 1.188 27 A CA 3.258 55.349 52.037 0.089 0.000 0.631 27 A CB -1.026 18.016 19.000 0.070 0.000 0.822 27 A HN 0.115 8.318 8.150 0.087 0.000 0.447 28 T N 1.275 115.866 114.554 0.060 0.000 2.788 28 T HA -0.394 3.963 4.350 0.011 0.000 0.268 28 T C 1.514 176.230 174.700 0.026 0.000 1.044 28 T CA 5.113 67.234 62.100 0.035 0.000 1.139 28 T CB -0.151 68.741 68.868 0.040 0.000 0.867 28 T HN -0.465 7.815 8.240 0.067 0.000 0.454 29 Y N 2.957 123.220 120.300 -0.061 0.000 2.070 29 Y HA -0.416 4.056 4.550 -0.130 0.000 0.279 29 Y C 1.203 176.967 175.900 -0.226 0.000 1.134 29 Y CA 3.219 61.247 58.100 -0.120 0.000 1.113 29 Y CB -0.401 38.015 38.460 -0.072 0.000 0.981 29 Y HN -0.450 7.832 8.280 0.193 0.114 0.487 30 I N -1.984 118.364 120.570 -0.370 0.000 2.194 30 I HA -0.703 2.861 4.170 -1.010 0.000 0.246 30 I C 1.838 177.730 176.117 -0.374 0.000 1.093 30 I CA 4.090 65.109 61.300 -0.469 0.000 1.355 30 I CB -0.413 37.594 38.000 0.012 0.000 1.046 30 I HN -0.128 8.090 8.210 0.015 0.000 0.413 31 K N -0.767 119.518 120.400 -0.192 0.000 2.020 31 K HA -0.423 3.839 4.320 -0.097 0.000 0.212 31 K C 2.130 178.608 176.600 -0.203 0.000 1.050 31 K CA 3.117 59.321 56.287 -0.138 0.000 0.929 31 K CB -0.527 31.932 32.500 -0.069 0.000 0.714 31 K HN -0.511 7.669 8.250 -0.118 0.000 0.443 32 R N -1.415 118.931 120.500 -0.256 0.000 2.091 32 R HA -0.345 3.891 4.340 -0.173 0.000 0.238 32 R C 2.475 178.552 176.300 -0.373 0.000 1.136 32 R CA 3.359 59.303 56.100 -0.260 0.000 0.959 32 R CB -0.167 30.002 30.300 -0.218 0.000 0.856 32 R HN -0.435 7.612 8.270 -0.245 0.077 0.437 33 E N -0.200 119.598 120.200 -0.670 0.000 2.017 33 E HA -0.277 3.628 4.350 -0.741 0.000 0.193 33 E C 1.841 178.201 176.600 -0.399 0.000 0.997 33 E CA 2.577 58.464 56.400 -0.855 0.000 0.804 33 E CB -0.691 27.808 29.700 -2.002 0.000 0.757 33 E HN -0.346 7.438 8.360 -0.807 0.092 0.448 34 c N -0.617 117.826 118.600 -0.263 0.000 2.432 34 c HA -0.156 4.425 4.570 0.018 0.000 0.277 34 c C 2.276 176.323 174.090 -0.072 0.000 1.249 34 c CA 2.064 58.353 56.329 -0.065 0.000 1.725 34 c CB -0.906 41.596 42.510 -0.013 0.000 2.028 34 c HN -0.314 7.707 8.230 -0.348 0.000 0.477 35 G N 0.376 109.115 108.800 -0.102 0.000 2.480 35 G HA2 -0.253 3.675 3.960 -0.053 0.000 0.216 35 G HA3 -0.253 3.658 3.960 -0.081 0.000 0.216 35 G C -0.254 174.606 174.900 -0.068 0.000 1.200 35 G CA 0.989 46.044 45.100 -0.075 0.000 0.782 35 G HN -0.289 7.918 8.290 -0.138 0.000 0.554 36 K N 3.002 123.346 120.400 -0.094 0.000 2.054 36 K HA -0.042 4.245 4.320 -0.055 0.000 0.242 36 K C -1.588 174.977 176.600 -0.059 0.000 1.157 36 K CA 0.497 56.739 56.287 -0.075 0.000 1.079 36 K CB -0.770 31.674 32.500 -0.093 0.000 1.331 36 K HN -0.309 7.864 8.250 -0.128 0.000 0.317 37 L N 0.000 121.203 121.223 -0.034 0.000 2.949 37 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 37 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 37 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 37 L HN 0.000 8.194 8.230 -0.032 0.017 0.502