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 1v54_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.773 118.328 114.554 0.002 0.000 2.918 2 T HA 0.972 5.322 4.350 -0.000 0.000 0.286 2 T C -0.436 174.266 174.700 0.002 0.000 1.026 2 T CA -0.210 61.891 62.100 0.002 0.000 1.031 2 T CB 2.009 70.878 68.868 0.001 0.000 1.046 2 T HN 1.035 nan 8.240 nan 0.000 0.479 3 A N 1.912 124.733 122.820 0.002 0.000 2.594 3 A HA 0.765 5.085 4.320 -0.000 0.000 0.291 3 A C -0.542 177.043 177.584 0.001 0.000 1.105 3 A CA -1.260 50.778 52.037 0.002 0.000 0.694 3 A CB 1.379 20.380 19.000 0.002 0.000 1.291 3 A HN 1.083 nan 8.150 nan 0.000 0.410 4 K N 0.667 121.068 120.400 0.001 0.000 2.098 4 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 4 K C -2.509 174.092 176.600 0.001 0.000 0.999 4 K CA -1.223 55.064 56.287 0.001 0.000 0.924 4 K CB -0.254 32.246 32.500 0.001 0.000 1.028 4 K HN 0.326 nan 8.250 nan 0.000 0.466 5 P HA -0.009 nan 4.420 nan 0.000 0.268 5 P C -0.897 176.403 177.300 0.001 0.000 1.208 5 P CA -0.085 63.016 63.100 0.000 0.000 0.777 5 P CB 0.366 32.066 31.700 -0.000 0.000 0.875 6 A N 2.463 125.283 122.820 0.000 0.000 2.567 6 A HA -0.076 4.244 4.320 -0.000 0.000 0.240 6 A C 1.304 178.888 177.584 0.001 0.000 1.053 6 A CA 0.432 52.470 52.037 0.001 0.000 0.755 6 A CB -0.146 18.855 19.000 0.000 0.000 0.978 6 A HN 0.569 nan 8.150 nan 0.000 0.507 7 K N 0.501 120.901 120.400 0.001 0.000 2.155 7 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 7 K C 0.343 176.943 176.600 0.001 0.000 1.052 7 K CA 1.631 57.919 56.287 0.001 0.000 0.948 7 K CB 0.055 32.556 32.500 0.001 0.000 0.728 7 K HN 0.895 nan 8.250 nan 0.000 0.448 8 T N 0.040 114.595 114.554 0.001 0.000 3.305 8 T HA 0.309 4.659 4.350 -0.000 0.000 0.348 8 T C -2.789 171.911 174.700 -0.000 0.000 1.394 8 T CA -1.866 60.234 62.100 0.000 0.000 1.549 8 T CB 0.911 69.780 68.868 0.001 0.000 0.962 8 T HN -0.193 nan 8.240 nan 0.000 0.609 9 P HA 0.153 nan 4.420 nan 0.000 0.263 9 P C -0.243 177.055 177.300 -0.003 0.000 1.175 9 P CA 0.196 63.295 63.100 -0.002 0.000 0.761 9 P CB 0.284 31.983 31.700 -0.002 0.000 0.794 10 T N 1.716 116.267 114.554 -0.003 0.000 2.853 10 T HA 0.324 4.674 4.350 -0.000 0.000 0.317 10 T C 0.413 175.108 174.700 -0.008 0.000 1.059 10 T CA -0.667 61.430 62.100 -0.005 0.000 0.954 10 T CB 0.087 68.953 68.868 -0.004 0.000 0.994 10 T HN 0.455 nan 8.240 nan 0.000 0.479 11 S N 3.762 119.456 115.700 -0.009 0.000 2.589 11 S HA 0.194 4.664 4.470 -0.000 0.000 0.265 11 S C -1.659 172.933 174.600 -0.015 0.000 1.342 11 S CA -1.022 57.172 58.200 -0.010 0.000 1.005 11 S CB 0.513 63.707 63.200 -0.010 0.000 0.909 11 S HN 0.221 nan 8.310 nan 0.000 0.555 12 P HA -0.123 nan 4.420 nan 0.000 0.216 12 P C 1.606 178.891 177.300 -0.025 0.000 1.150 12 P CA 1.104 64.191 63.100 -0.021 0.000 0.843 12 P CB 0.072 31.760 31.700 -0.019 0.000 0.787 13 K N 0.227 120.615 120.400 -0.021 0.000 2.057 13 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 13 K C 1.897 178.484 176.600 -0.022 0.000 1.050 13 K CA 1.571 57.846 56.287 -0.021 0.000 0.935 13 K CB -0.375 32.115 32.500 -0.016 0.000 0.715 13 K HN 0.211 nan 8.250 nan 0.000 0.439 14 E N 0.289 120.478 120.200 -0.018 0.000 2.110 14 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 14 E C 2.180 178.767 176.600 -0.021 0.000 0.988 14 E CA 0.985 57.375 56.400 -0.016 0.000 0.804 14 E CB 0.052 29.746 29.700 -0.011 0.000 0.745 14 E HN 0.393 nan 8.360 nan 0.000 0.458 15 Q N 0.080 119.865 119.800 -0.026 0.000 2.119 15 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 15 Q C 2.226 178.191 176.000 -0.058 0.000 0.972 15 Q CA 1.098 56.879 55.803 -0.036 0.000 0.847 15 Q CB -0.092 28.625 28.738 -0.035 0.000 0.903 15 Q HN 0.208 nan 8.270 nan 0.000 0.433 16 A N 1.000 123.785 122.820 -0.059 0.000 1.902 16 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 16 A C 2.018 179.558 177.584 -0.073 0.000 1.181 16 A CA 1.092 53.083 52.037 -0.078 0.000 0.623 16 A CB -0.576 18.387 19.000 -0.061 0.000 0.818 16 A HN 0.288 nan 8.150 nan 0.000 0.443 17 I N -0.461 120.082 120.570 -0.045 0.000 2.179 17 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 17 I C 2.719 178.821 176.117 -0.025 0.000 1.088 17 I CA 1.188 62.470 61.300 -0.030 0.000 1.357 17 I CB -0.657 37.333 38.000 -0.017 0.000 1.051 17 I HN 0.398 nan 8.210 nan 0.000 0.409 18 G N 0.883 109.669 108.800 -0.023 0.000 2.422 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 18 G C 1.640 176.530 174.900 -0.015 0.000 1.146 18 G CA 0.474 45.570 45.100 -0.006 0.000 0.769 18 G HN 0.224 nan 8.290 nan 0.000 0.547 19 L N 1.109 122.282 121.223 -0.084 0.000 2.027 19 L HA 0.052 4.392 4.340 -0.000 0.000 0.206 19 L C 2.928 179.650 176.870 -0.246 0.000 1.074 19 L CA 2.225 56.942 54.840 -0.206 0.000 0.745 19 L CB -0.700 41.165 42.059 -0.323 0.000 0.898 19 L HN 0.165 nan 8.230 nan 0.000 0.433 20 S N -1.061 114.539 115.700 -0.166 0.000 2.356 20 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 20 S C 1.967 176.588 174.600 0.035 0.000 1.032 20 S CA 1.484 59.632 58.200 -0.088 0.000 1.005 20 S CB -0.468 62.697 63.200 -0.058 0.000 0.867 20 S HN 0.339 nan 8.310 nan 0.000 0.449 21 V N 1.699 121.637 119.914 0.041 0.000 2.343 21 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 21 V C 2.508 178.693 176.094 0.152 0.000 1.051 21 V CA 2.062 64.410 62.300 0.080 0.000 1.036 21 V CB -1.333 30.523 31.823 0.055 0.000 0.654 21 V HN 0.506 nan 8.190 nan 0.000 0.451 22 T N -0.081 114.583 114.554 0.183 0.000 2.674 22 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 22 T C 1.710 176.666 174.700 0.428 0.000 1.039 22 T CA 1.780 64.058 62.100 0.298 0.000 1.150 22 T CB -0.443 68.597 68.868 0.286 0.000 0.864 22 T HN 0.412 nan 8.240 nan 0.000 0.427 23 F N 0.849 120.824 119.950 0.042 0.000 2.161 23 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 23 F C 2.202 178.069 175.800 0.110 0.000 1.089 23 F CA 0.525 58.539 58.000 0.024 0.000 1.282 23 F CB -0.350 38.641 39.000 -0.014 0.000 1.010 23 F HN 0.079 nan 8.300 nan 0.000 0.485 24 L N -0.236 121.161 121.223 0.291 0.000 2.141 24 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 24 L C 2.637 179.617 176.870 0.183 0.000 1.094 24 L CA 1.385 56.341 54.840 0.194 0.000 0.763 24 L CB -0.773 41.364 42.059 0.129 0.000 0.908 24 L HN 0.194 nan 8.230 nan 0.000 0.437 25 S N -0.618 115.212 115.700 0.217 0.000 2.419 25 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 25 S C 1.735 176.413 174.600 0.129 0.000 1.016 25 S CA 0.921 59.211 58.200 0.150 0.000 0.974 25 S CB -0.486 62.799 63.200 0.141 0.000 0.786 25 S HN 0.282 nan 8.310 nan 0.000 0.492 26 F N 1.312 121.277 119.950 0.025 0.000 2.220 26 F HA 0.410 4.937 4.527 -0.000 0.000 0.290 26 F C 2.120 177.927 175.800 0.012 0.000 1.080 26 F CA 0.352 58.350 58.000 -0.003 0.000 1.318 26 F CB -0.333 38.631 39.000 -0.061 0.000 1.063 26 F HN 0.120 nan 8.300 nan 0.000 0.498 27 L N -0.609 120.756 121.223 0.236 0.000 2.109 27 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 27 L C 2.235 179.188 176.870 0.139 0.000 1.086 27 L CA 0.849 55.783 54.840 0.157 0.000 0.760 27 L CB -0.729 41.409 42.059 0.133 0.000 0.910 27 L HN 0.144 nan 8.230 nan 0.000 0.437 28 L N -0.165 121.134 121.223 0.126 0.000 1.994 28 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 28 L C 0.041 176.996 176.870 0.141 0.000 1.071 28 L CA 1.470 56.378 54.840 0.114 0.000 0.745 28 L CB -1.994 40.109 42.059 0.073 0.000 0.892 28 L HN 0.221 nan 8.230 nan 0.000 0.431 29 P HA -0.144 nan 4.420 nan 0.000 0.215 29 P C 1.506 178.936 177.300 0.218 0.000 1.157 29 P CA 1.732 64.901 63.100 0.115 0.000 0.863 29 P CB -0.005 31.712 31.700 0.027 0.000 0.787 30 A N -0.128 122.791 122.820 0.165 0.000 1.902 30 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 30 A C 2.505 180.215 177.584 0.209 0.000 1.181 30 A CA 2.026 54.165 52.037 0.171 0.000 0.623 30 A CB -1.916 17.160 19.000 0.127 0.000 0.818 30 A HN 0.271 nan 8.150 nan 0.000 0.443 31 G N -1.659 107.263 108.800 0.203 0.000 2.440 31 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 31 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 31 G C 1.389 176.459 174.900 0.284 0.000 1.154 31 G CA 1.090 46.312 45.100 0.204 0.000 0.767 31 G HN 0.675 nan 8.290 nan 0.000 0.552 32 W N 0.995 122.374 121.300 0.131 0.000 2.354 32 W HA -0.122 4.538 4.660 -0.000 0.000 0.315 32 W C 2.577 179.286 176.519 0.316 0.000 1.206 32 W CA 2.000 59.458 57.345 0.189 0.000 1.290 32 W CB -0.448 29.064 29.460 0.087 0.000 1.152 32 W HN 0.039 nan 8.180 nan 0.000 0.489 33 V N 0.647 120.830 119.914 0.449 0.000 2.287 33 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 33 V C 2.266 178.489 176.094 0.215 0.000 1.053 33 V CA 1.764 64.276 62.300 0.354 0.000 1.027 33 V CB -1.250 30.795 31.823 0.371 0.000 0.646 33 V HN 0.135 nan 8.190 nan 0.000 0.447 34 L N -1.063 120.271 121.223 0.184 0.000 2.131 34 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 34 L C 2.240 179.135 176.870 0.042 0.000 1.092 34 L CA 1.882 56.787 54.840 0.108 0.000 0.759 34 L CB -1.196 40.929 42.059 0.111 0.000 0.903 34 L HN 0.510 nan 8.230 nan 0.000 0.435 35 Y N -0.540 119.709 120.300 -0.084 0.000 2.263 35 Y HA -0.213 4.337 4.550 -0.000 0.000 0.292 35 Y C 1.983 177.617 175.900 -0.444 0.000 1.130 35 Y CA 1.573 59.543 58.100 -0.216 0.000 1.179 35 Y CB -0.096 38.254 38.460 -0.183 0.000 0.998 35 Y HN 0.315 nan 8.280 nan 0.000 0.532 36 H N -0.020 118.824 119.070 -0.376 0.000 2.538 36 H HA 0.116 4.672 4.556 -0.000 0.000 0.286 36 H C 1.876 176.583 175.328 -1.035 0.000 1.035 36 H CA 0.178 55.756 56.048 -0.783 0.000 1.169 36 H CB -0.103 28.984 29.762 -1.124 0.000 1.417 36 H HN 0.368 nan 8.280 nan 0.000 0.567 37 L N 0.031 120.978 121.223 -0.460 0.000 2.013 37 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 37 L C 2.114 178.853 176.870 -0.219 0.000 1.073 37 L CA 1.646 56.348 54.840 -0.230 0.000 0.753 37 L CB -0.101 41.911 42.059 -0.078 0.000 0.890 37 L HN 0.474 nan 8.230 nan 0.000 0.432 38 D N -0.280 119.962 120.400 -0.264 0.000 2.144 38 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 38 D C 1.627 177.824 176.300 -0.173 0.000 0.978 38 D CA 1.063 54.951 54.000 -0.187 0.000 0.833 38 D CB 0.050 40.729 40.800 -0.201 0.000 0.961 38 D HN 0.383 nan 8.370 nan 0.000 0.470 39 N N -0.347 118.183 118.700 -0.284 0.000 2.289 39 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 39 N C 1.534 177.021 175.510 -0.039 0.000 1.016 39 N CA 0.844 53.775 53.050 -0.198 0.000 0.872 39 N CB -0.493 37.836 38.487 -0.263 0.000 0.973 39 N HN 0.529 nan 8.380 nan 0.000 0.433 40 Y N 0.921 121.202 120.300 -0.031 0.000 2.230 40 Y HA 0.094 4.644 4.550 -0.000 0.000 0.294 40 Y C 2.113 178.003 175.900 -0.018 0.000 1.120 40 Y CA 0.101 58.189 58.100 -0.020 0.000 1.129 40 Y CB 0.011 38.459 38.460 -0.019 0.000 1.040 40 Y HN -0.112 nan 8.280 nan 0.000 0.519 41 K N 0.503 120.982 120.400 0.132 0.000 2.107 41 K HA -0.223 4.097 4.320 -0.000 0.000 0.211 41 K C 0.598 177.222 176.600 0.040 0.000 1.049 41 K CA 1.531 57.855 56.287 0.062 0.000 0.927 41 K CB -0.102 32.410 32.500 0.020 0.000 0.714 41 K HN -0.122 nan 8.250 nan 0.000 0.452 42 K N 0.671 121.087 120.400 0.027 0.000 2.626 42 K HA 0.295 4.615 4.320 -0.000 0.000 0.223 42 K C -1.639 174.976 176.600 0.025 0.000 0.992 42 K CA -0.211 56.087 56.287 0.018 0.000 1.024 42 K CB 1.500 34.000 32.500 -0.000 0.000 1.225 42 K HN -0.026 nan 8.250 nan 0.000 0.498 43 S N 0.000 115.724 115.700 0.041 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.227 58.200 0.046 0.000 1.107 43 S CB 0.000 63.243 63.200 0.071 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517