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 1ruu_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPAKPEAPGE DASPEELSRY YASLRHYLNL VTRQRY 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 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 1 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 1 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 1 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 2 P HA 0.106 4.563 4.420 0.061 0.000 0.231 2 P C -1.667 175.679 177.300 0.076 0.000 1.756 2 P CA 0.258 63.413 63.100 0.091 0.000 0.990 2 P CB -1.754 29.988 31.700 0.071 0.000 1.973 3 A N 0.720 123.588 122.820 0.079 0.000 2.500 3 A HA 0.123 4.463 4.320 0.035 0.000 0.291 3 A C -1.708 175.903 177.584 0.047 0.000 1.048 3 A CA 0.551 52.619 52.037 0.052 0.000 0.791 3 A CB 2.179 21.205 19.000 0.043 0.000 1.309 3 A HN -0.021 8.117 8.150 0.095 0.069 0.397 4 K N -0.170 120.247 120.400 0.028 0.000 1.984 4 K HA 0.018 4.349 4.320 0.019 0.000 0.160 4 K C -2.259 174.348 176.600 0.012 0.000 2.589 4 K CA 0.894 57.193 56.287 0.020 0.000 1.234 4 K CB -0.321 32.191 32.500 0.020 0.000 2.858 4 K HN 0.222 8.587 8.250 0.022 -0.101 0.360 5 P HA 0.213 4.635 4.420 0.003 0.000 0.237 5 P C -1.175 176.128 177.300 0.006 0.000 1.788 5 P CA -0.288 62.815 63.100 0.005 0.000 1.061 5 P CB -1.464 30.237 31.700 0.001 0.000 1.967 6 E N 4.971 125.175 120.200 0.006 0.000 2.222 6 E HA -0.048 4.306 4.350 0.007 0.000 0.312 6 E C -1.321 175.282 176.600 0.005 0.000 1.263 6 E CA -0.470 55.934 56.400 0.006 0.000 1.356 6 E CB -1.561 28.142 29.700 0.005 0.000 1.180 6 E HN -0.018 8.290 8.360 0.006 0.056 0.494 7 A N 2.225 125.049 122.820 0.005 0.000 2.612 7 A HA 0.330 4.654 4.320 0.005 0.000 0.293 7 A C -2.914 174.674 177.584 0.007 0.000 1.075 7 A CA -1.588 50.452 52.037 0.006 0.000 0.680 7 A CB 1.030 20.033 19.000 0.004 0.000 1.279 7 A HN -0.394 7.698 8.150 0.006 0.061 0.411 8 P HA 0.179 4.605 4.420 0.011 0.000 0.276 8 P C -1.111 176.195 177.300 0.010 0.000 1.253 8 P CA 0.021 63.127 63.100 0.010 0.000 0.766 8 P CB 0.074 31.780 31.700 0.010 0.000 0.845 9 G N 4.002 112.810 108.800 0.012 0.000 4.371 9 G HA2 -0.009 3.961 3.960 0.016 0.000 0.160 9 G HA3 -0.009 3.957 3.960 0.009 0.000 0.160 9 G C -1.132 173.779 174.900 0.017 0.000 1.271 9 G CA 0.814 45.922 45.100 0.013 0.000 0.982 9 G HN 0.480 8.778 8.290 0.013 0.000 0.318 10 E N 2.210 122.417 120.200 0.012 0.000 2.313 10 E HA 0.268 4.633 4.350 0.025 0.000 0.280 10 E C -1.651 174.955 176.600 0.010 0.000 0.898 10 E CA 0.089 56.498 56.400 0.014 0.000 0.803 10 E CB 1.486 31.188 29.700 0.003 0.000 1.286 10 E HN 0.198 8.562 8.360 0.007 0.000 0.401 11 D N 2.372 122.783 120.400 0.018 0.000 2.458 11 D HA 0.155 4.803 4.640 0.014 0.000 0.258 11 D C -1.534 174.780 176.300 0.025 0.000 1.134 11 D CA -0.414 53.597 54.000 0.018 0.000 0.915 11 D CB -0.952 39.859 40.800 0.019 0.000 1.028 11 D HN 0.098 8.483 8.370 0.024 0.000 0.508 12 A N 3.132 125.964 122.820 0.021 0.000 2.572 12 A HA 0.070 4.409 4.320 0.032 0.000 0.295 12 A C -1.684 175.909 177.584 0.015 0.000 1.072 12 A CA -0.162 51.891 52.037 0.027 0.000 0.691 12 A CB 1.607 20.633 19.000 0.043 0.000 1.291 12 A HN -0.076 8.081 8.150 0.012 0.000 0.404 13 S N 0.651 116.361 115.700 0.016 0.000 2.565 13 S HA 0.449 4.920 4.470 0.003 0.000 0.290 13 S C -1.283 173.310 174.600 -0.011 0.000 1.150 13 S CA -2.761 55.443 58.200 0.005 0.000 1.058 13 S CB 0.970 64.179 63.200 0.014 0.000 1.032 13 S HN 0.018 8.342 8.310 0.024 0.000 0.510 14 P HA -0.004 4.385 4.420 -0.052 0.000 0.293 14 P C -0.981 176.285 177.300 -0.056 0.000 1.298 14 P CA -0.314 62.758 63.100 -0.047 0.000 0.757 14 P CB 0.500 32.171 31.700 -0.048 0.000 1.262 15 E N -3.703 116.451 120.200 -0.077 0.000 7.230 15 E HA -0.286 4.014 4.350 -0.082 0.000 0.212 15 E C -0.055 176.475 176.600 -0.118 0.000 0.998 15 E CA 0.329 56.681 56.400 -0.081 0.000 1.594 15 E CB -0.870 28.799 29.700 -0.052 0.000 0.917 15 E HN 0.297 8.608 8.360 -0.081 0.000 0.275 16 E N -0.467 119.626 120.200 -0.179 0.000 4.795 16 E HA -0.477 3.697 4.350 -0.294 0.000 0.162 16 E C -0.172 176.032 176.600 -0.659 0.000 1.142 16 E CA 2.173 58.396 56.400 -0.294 0.000 2.419 16 E CB -0.877 28.742 29.700 -0.134 0.000 1.740 16 E HN 0.279 8.544 8.360 -0.158 0.000 0.493 17 L N -1.040 119.940 121.223 -0.405 0.000 1.961 17 L HA -0.172 3.897 4.340 -0.451 0.000 0.210 17 L C 1.617 178.294 176.870 -0.322 0.000 1.072 17 L CA 3.364 58.001 54.840 -0.339 0.000 0.749 17 L CB -0.266 41.774 42.059 -0.032 0.000 0.889 17 L HN -0.123 7.900 8.230 -0.205 0.084 0.432 18 S N -0.746 114.863 115.700 -0.153 0.000 2.469 18 S HA -0.294 4.214 4.470 0.063 0.000 0.238 18 S C 1.568 176.126 174.600 -0.071 0.000 0.998 18 S CA 2.987 61.160 58.200 -0.046 0.000 0.957 18 S CB -0.871 62.304 63.200 -0.040 0.000 0.764 18 S HN 0.279 8.512 8.310 -0.128 0.000 0.514 19 R N 1.457 121.813 120.500 -0.239 0.000 2.152 19 R HA -0.254 4.036 4.340 -0.083 0.000 0.232 19 R C 2.437 178.674 176.300 -0.106 0.000 1.117 19 R CA 3.035 59.012 56.100 -0.205 0.000 0.981 19 R CB -0.569 29.561 30.300 -0.284 0.000 0.870 19 R HN 0.047 7.921 8.270 -0.367 0.176 0.451 20 Y N -1.262 119.076 120.300 0.064 0.000 2.153 20 Y HA -0.255 4.306 4.550 0.018 0.000 0.289 20 Y C 2.182 178.119 175.900 0.062 0.000 1.127 20 Y CA 2.082 60.208 58.100 0.042 0.000 1.131 20 Y CB -1.140 37.336 38.460 0.027 0.000 0.995 20 Y HN -0.091 7.689 8.280 -0.600 0.140 0.505 21 Y N 0.431 120.815 120.300 0.140 0.000 2.145 21 Y HA -0.520 4.092 4.550 0.104 0.000 0.286 21 Y C 1.908 177.849 175.900 0.068 0.000 1.145 21 Y CA 3.416 61.571 58.100 0.091 0.000 1.148 21 Y CB -0.212 38.285 38.460 0.062 0.000 0.981 21 Y HN -0.666 7.806 8.280 0.321 0.000 0.507 22 A N -2.636 120.343 122.820 0.266 0.000 1.902 22 A HA -0.403 4.034 4.320 0.196 0.000 0.217 22 A C 2.164 179.848 177.584 0.167 0.000 1.181 22 A CA 3.274 55.417 52.037 0.177 0.000 0.623 22 A CB -1.079 17.976 19.000 0.093 0.000 0.818 22 A HN 0.723 8.890 8.150 0.218 0.113 0.443 23 S N -0.935 114.847 115.700 0.136 0.000 2.345 23 S HA -0.308 4.233 4.470 0.119 0.000 0.220 23 S C 1.879 176.569 174.600 0.149 0.000 1.031 23 S CA 3.638 61.911 58.200 0.122 0.000 0.996 23 S CB 0.048 63.300 63.200 0.087 0.000 0.882 23 S HN -0.724 7.659 8.310 0.122 0.000 0.445 24 L N 1.098 122.390 121.223 0.114 0.000 2.083 24 L HA -0.333 4.054 4.340 0.078 0.000 0.209 24 L C 1.061 178.005 176.870 0.122 0.000 1.083 24 L CA 2.773 57.658 54.840 0.075 0.000 0.752 24 L CB -0.108 41.933 42.059 -0.031 0.000 0.899 24 L HN 0.178 8.477 8.230 0.114 0.000 0.433 25 R N -2.251 118.335 120.500 0.143 0.000 2.127 25 R HA -0.463 3.952 4.340 0.125 0.000 0.238 25 R C 1.759 178.138 176.300 0.132 0.000 1.134 25 R CA 3.466 59.659 56.100 0.155 0.000 0.975 25 R CB -0.342 30.087 30.300 0.216 0.000 0.865 25 R HN 0.443 8.694 8.270 0.159 0.114 0.447 26 H N -0.244 118.877 119.070 0.085 0.000 2.267 26 H HA -0.347 4.228 4.556 0.033 0.000 0.297 26 H C 1.735 177.107 175.328 0.074 0.000 1.080 26 H CA 4.021 60.108 56.048 0.065 0.000 1.278 26 H CB 0.080 29.885 29.762 0.071 0.000 1.365 26 H HN -0.628 7.680 8.280 0.276 0.138 0.489 27 Y N -0.617 119.800 120.300 0.194 0.000 2.128 27 Y HA -0.489 4.141 4.550 0.133 0.000 0.284 27 Y C 1.744 177.660 175.900 0.026 0.000 1.154 27 Y CA 3.483 61.645 58.100 0.104 0.000 1.149 27 Y CB 0.111 38.615 38.460 0.073 0.000 0.976 27 Y HN -0.777 7.770 8.280 0.446 0.000 0.505 28 L N -2.694 118.626 121.223 0.162 0.000 2.261 28 L HA -0.441 3.919 4.340 0.032 0.000 0.216 28 L C 1.704 178.534 176.870 -0.066 0.000 1.114 28 L CA 3.018 57.887 54.840 0.048 0.000 0.777 28 L CB -0.528 41.583 42.059 0.087 0.000 0.910 28 L HN -0.087 8.293 8.230 0.250 0.000 0.440 29 N N 0.483 119.117 118.700 -0.110 0.000 2.132 29 N HA -0.123 4.497 4.740 -0.199 0.000 0.187 29 N C 2.126 177.503 175.510 -0.220 0.000 1.038 29 N CA 2.598 55.532 53.050 -0.193 0.000 0.846 29 N CB 0.138 38.480 38.487 -0.241 0.000 1.012 29 N HN -0.185 7.982 8.380 -0.066 0.173 0.429 30 L N -2.901 118.181 121.223 -0.235 0.000 2.362 30 L HA -0.050 4.181 4.340 -0.182 0.000 0.219 30 L C 2.071 178.807 176.870 -0.224 0.000 1.134 30 L CA 3.126 57.837 54.840 -0.215 0.000 0.807 30 L CB -0.481 41.465 42.059 -0.188 0.000 0.927 30 L HN -0.502 7.584 8.230 -0.240 0.000 0.447 31 V N -0.541 119.211 119.914 -0.270 0.000 2.535 31 V HA -0.067 4.095 4.120 -0.217 -0.172 0.246 31 V C 1.665 177.694 176.094 -0.107 0.000 1.045 31 V CA 2.390 64.557 62.300 -0.222 0.000 1.058 31 V CB -0.040 31.618 31.823 -0.274 0.000 0.689 31 V HN -0.045 7.937 8.190 -0.293 0.032 0.461 32 T N -0.587 113.908 114.554 -0.098 0.000 2.770 32 T HA -0.269 4.087 4.350 0.010 0.000 0.263 32 T C 1.939 176.636 174.700 -0.006 0.000 1.039 32 T CA 3.459 65.534 62.100 -0.042 0.000 1.142 32 T CB -0.344 68.472 68.868 -0.086 0.000 0.868 32 T HN -0.449 7.619 8.240 -0.134 0.091 0.435 33 R N 0.981 121.433 120.500 -0.079 0.000 2.140 33 R HA -0.458 3.914 4.340 0.053 0.000 0.250 33 R C 2.739 179.061 176.300 0.036 0.000 1.150 33 R CA 3.563 59.654 56.100 -0.016 0.000 0.966 33 R CB -0.573 29.684 30.300 -0.071 0.000 0.869 33 R HN -0.115 8.063 8.270 -0.154 0.000 0.445 34 Q N -1.605 118.193 119.800 -0.003 0.000 2.173 34 Q HA -0.267 4.073 4.340 -0.000 0.000 0.208 34 Q C 1.234 177.250 176.000 0.028 0.000 0.989 34 Q CA 2.455 58.259 55.803 0.002 0.000 0.872 34 Q CB 0.244 28.970 28.738 -0.020 0.000 0.909 34 Q HN -0.216 8.017 8.270 -0.039 0.014 0.420 35 R N -2.873 117.659 120.500 0.052 0.000 2.655 35 R HA 0.203 4.572 4.340 0.048 0.000 0.261 35 R C -1.826 174.548 176.300 0.122 0.000 1.624 35 R CA -0.681 55.456 56.100 0.062 0.000 1.655 35 R CB 0.656 30.978 30.300 0.037 0.000 1.356 35 R HN -0.266 7.899 8.270 0.058 0.139 0.684 36 Y N 0.000 120.290 120.300 -0.017 0.000 2.660 36 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 36 Y CA 0.000 58.091 58.100 -0.014 0.000 1.940 36 Y CB 0.000 38.448 38.460 -0.019 0.000 1.050 36 Y HN 0.000 8.391 8.280 0.185 0.000 0.758