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 1icy_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPSKPDNPGE DAPAEDLARY YSALRHYINL APRQRY 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 4.549 4.550 -0.002 0.000 0.201 1 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 1 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 2 P HA 0.190 4.578 4.420 -0.055 0.000 0.318 2 P C 0.191 177.462 177.300 -0.048 0.000 1.309 2 P CA -0.598 62.434 63.100 -0.114 0.000 0.736 2 P CB 1.393 32.967 31.700 -0.210 0.000 1.440 3 S N -2.150 113.521 115.700 -0.048 0.000 4.112 3 S HA -0.427 4.029 4.470 -0.023 0.000 0.265 3 S C 0.264 174.868 174.600 0.006 0.000 1.845 3 S CA 2.277 60.469 58.200 -0.014 0.000 4.199 3 S CB -0.560 62.645 63.200 0.008 0.000 0.291 3 S HN 0.226 8.497 8.310 -0.065 0.000 0.455 4 K N -2.544 117.875 120.400 0.031 0.000 1.984 4 K HA 0.057 4.394 4.320 0.029 0.000 0.160 4 K C -2.678 173.953 176.600 0.052 0.000 2.589 4 K CA 0.705 57.012 56.287 0.033 0.000 1.234 4 K CB -0.256 32.255 32.500 0.019 0.000 2.858 4 K HN 0.070 8.297 8.250 0.054 0.055 0.360 5 P HA 0.155 4.598 4.420 0.039 0.000 0.279 5 P C -2.000 175.357 177.300 0.095 0.000 1.282 5 P CA -0.124 63.011 63.100 0.058 0.000 0.788 5 P CB 0.338 32.067 31.700 0.049 0.000 1.139 6 D N -1.895 118.535 120.400 0.050 0.000 2.127 6 D HA 0.100 4.727 4.640 -0.022 0.000 0.167 6 D C -1.954 174.319 176.300 -0.044 0.000 1.210 6 D CA -0.004 53.995 54.000 -0.001 0.000 0.976 6 D CB -0.182 40.630 40.800 0.021 0.000 1.975 6 D HN 0.145 8.530 8.370 0.026 0.000 0.527 7 N N 2.923 121.587 118.700 -0.060 0.000 3.043 7 N HA 0.290 4.989 4.740 -0.069 0.000 0.243 7 N C -2.440 173.036 175.510 -0.057 0.000 1.347 7 N CA -1.079 51.938 53.050 -0.055 0.000 0.896 7 N CB 1.090 39.561 38.487 -0.027 0.000 1.501 7 N HN -0.196 8.154 8.380 -0.050 0.000 0.504 8 P HA 0.136 4.526 4.420 -0.051 0.000 0.302 8 P C -0.531 176.754 177.300 -0.024 0.000 1.301 8 P CA -0.586 62.489 63.100 -0.043 0.000 0.745 8 P CB 0.730 32.406 31.700 -0.041 0.000 1.331 9 G N -1.458 107.332 108.800 -0.017 0.000 2.771 9 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.242 9 G HA3 -0.029 3.927 3.960 -0.007 0.000 0.242 9 G C -1.162 173.734 174.900 -0.007 0.000 1.233 9 G CA 0.247 45.342 45.100 -0.008 0.000 0.858 9 G HN 0.417 8.695 8.290 -0.020 0.000 0.591 10 E N -1.489 118.710 120.200 -0.002 0.000 2.433 10 E HA 0.165 4.512 4.350 -0.004 0.000 0.273 10 E C -1.449 175.152 176.600 0.001 0.000 0.950 10 E CA -0.805 55.594 56.400 -0.001 0.000 0.796 10 E CB 2.526 32.226 29.700 0.001 0.000 1.330 10 E HN 0.050 8.410 8.360 0.000 0.000 0.455 11 D N 0.514 120.914 120.400 0.001 0.000 2.413 11 D HA 0.122 4.763 4.640 0.002 0.000 0.237 11 D C -1.849 174.453 176.300 0.004 0.000 1.171 11 D CA 0.867 54.868 54.000 0.002 0.000 0.839 11 D CB 0.978 41.778 40.800 0.000 0.000 0.950 11 D HN 0.078 8.448 8.370 -0.001 0.000 0.499 12 A N -1.009 121.815 122.820 0.006 0.000 2.881 12 A HA 0.083 4.409 4.320 0.009 0.000 0.265 12 A C -2.616 174.975 177.584 0.012 0.000 1.297 12 A CA -0.798 51.244 52.037 0.009 0.000 0.989 12 A CB 0.218 19.223 19.000 0.008 0.000 1.421 12 A HN -0.345 7.680 8.150 0.005 0.128 0.688 13 P HA 0.132 4.562 4.420 0.017 0.000 0.281 13 P C -1.274 176.039 177.300 0.021 0.000 1.286 13 P CA -0.128 62.982 63.100 0.017 0.000 0.772 13 P CB -0.407 31.302 31.700 0.015 0.000 0.862 14 A N 4.699 127.536 122.820 0.028 0.000 3.192 14 A HA 0.009 4.351 4.320 0.037 0.000 0.225 14 A C -0.482 177.131 177.584 0.048 0.000 1.208 14 A CA 0.084 52.142 52.037 0.036 0.000 1.176 14 A CB 0.516 19.536 19.000 0.032 0.000 1.318 14 A HN 0.267 8.434 8.150 0.027 0.000 0.804 15 E N 0.134 120.365 120.200 0.052 0.000 2.558 15 E HA 0.037 4.432 4.350 0.074 0.000 0.205 15 E C -0.012 176.641 176.600 0.088 0.000 1.006 15 E CA -0.711 55.728 56.400 0.065 0.000 0.961 15 E CB 0.766 30.494 29.700 0.048 0.000 1.044 15 E HN 0.386 8.773 8.360 0.045 0.000 0.465 16 D N 1.678 122.129 120.400 0.085 0.000 2.088 16 D HA -0.218 4.475 4.640 0.088 0.000 0.191 16 D C 1.966 178.361 176.300 0.160 0.000 0.992 16 D CA 3.198 57.256 54.000 0.096 0.000 0.831 16 D CB 0.087 40.927 40.800 0.066 0.000 0.973 16 D HN 0.202 8.539 8.370 0.070 0.075 0.447 17 L N -1.923 119.405 121.223 0.176 0.000 2.275 17 L HA -0.200 4.381 4.340 0.402 0.000 0.215 17 L C 1.941 178.992 176.870 0.303 0.000 1.119 17 L CA 1.994 57.004 54.840 0.283 0.000 0.790 17 L CB -0.623 41.573 42.059 0.229 0.000 0.919 17 L HN -0.238 8.071 8.230 0.132 0.000 0.443 18 A N -0.996 121.962 122.820 0.229 0.000 1.933 18 A HA -0.241 4.245 4.320 0.277 0.000 0.218 18 A C 2.267 179.956 177.584 0.175 0.000 1.175 18 A CA 2.816 54.972 52.037 0.199 0.000 0.628 18 A CB -0.859 18.199 19.000 0.096 0.000 0.814 18 A HN -0.098 8.048 8.150 0.175 0.109 0.444 19 R N -1.508 119.088 120.500 0.161 0.000 2.062 19 R HA -0.321 4.081 4.340 0.102 0.000 0.229 19 R C 2.446 178.849 176.300 0.171 0.000 1.128 19 R CA 3.149 59.332 56.100 0.139 0.000 0.960 19 R CB 0.144 30.516 30.300 0.119 0.000 0.855 19 R HN -0.055 8.222 8.270 0.157 0.087 0.432 20 Y N 1.008 121.374 120.300 0.110 0.000 2.465 20 Y HA -0.398 4.205 4.550 0.088 0.000 0.289 20 Y C 0.880 176.857 175.900 0.128 0.000 1.150 20 Y CA 2.069 60.228 58.100 0.098 0.000 1.293 20 Y CB -0.399 38.099 38.460 0.063 0.000 0.977 20 Y HN -0.359 8.109 8.280 0.314 0.000 0.556 21 Y N -0.336 119.821 120.300 -0.237 0.000 2.145 21 Y HA -0.479 3.830 4.550 -0.401 0.000 0.286 21 Y C 1.935 177.718 175.900 -0.196 0.000 1.145 21 Y CA 3.242 61.187 58.100 -0.259 0.000 1.148 21 Y CB -0.293 38.110 38.460 -0.095 0.000 0.981 21 Y HN -0.415 7.809 8.280 0.194 0.172 0.507 22 S N -1.759 114.025 115.700 0.140 0.000 2.419 22 S HA -0.398 4.146 4.470 0.123 0.000 0.233 22 S C 1.623 176.256 174.600 0.054 0.000 1.016 22 S CA 2.155 60.410 58.200 0.092 0.000 0.974 22 S CB -0.398 62.838 63.200 0.061 0.000 0.786 22 S HN -0.416 7.977 8.310 0.140 0.000 0.492 23 A N 2.383 125.205 122.820 0.003 0.000 1.865 23 A HA -0.299 4.078 4.320 0.094 0.000 0.217 23 A C 2.262 179.899 177.584 0.088 0.000 1.191 23 A CA 2.858 54.925 52.037 0.050 0.000 0.623 23 A CB -0.596 18.459 19.000 0.092 0.000 0.826 23 A HN -0.547 7.385 8.150 -0.058 0.184 0.444 24 L N -3.122 118.063 121.223 -0.063 0.000 2.189 24 L HA -0.432 4.052 4.340 0.241 0.000 0.214 24 L C 1.919 178.852 176.870 0.105 0.000 1.097 24 L CA 3.308 58.166 54.840 0.030 0.000 0.764 24 L CB -0.800 41.138 42.059 -0.202 0.000 0.900 24 L HN -0.561 7.480 8.230 -0.315 0.000 0.436 25 R N -2.006 118.545 120.500 0.086 0.000 2.081 25 R HA -0.445 3.948 4.340 0.089 0.000 0.235 25 R C 1.951 178.320 176.300 0.115 0.000 1.131 25 R CA 3.502 59.662 56.100 0.100 0.000 0.960 25 R CB -0.483 29.875 30.300 0.097 0.000 0.856 25 R HN -0.570 7.546 8.270 0.065 0.193 0.436 26 H N -0.312 118.762 119.070 0.006 0.000 2.353 26 H HA -0.280 4.252 4.556 -0.042 0.000 0.298 26 H C 1.356 176.635 175.328 -0.082 0.000 1.103 26 H CA 3.312 59.325 56.048 -0.059 0.000 1.293 26 H CB 0.105 29.796 29.762 -0.118 0.000 1.372 26 H HN -0.467 7.811 8.280 0.187 0.114 0.501 27 Y N -2.923 117.289 120.300 -0.146 0.000 2.114 27 Y HA -0.267 4.118 4.550 -0.275 0.000 0.284 27 Y C 1.745 177.578 175.900 -0.112 0.000 1.143 27 Y CA 3.322 61.319 58.100 -0.173 0.000 1.135 27 Y CB 0.253 38.663 38.460 -0.082 0.000 0.980 27 Y HN -0.824 7.413 8.280 0.101 0.103 0.499 28 I N -2.069 118.571 120.570 0.117 0.000 2.916 28 I HA -0.497 3.710 4.170 0.062 0.000 0.267 28 I C 1.841 177.978 176.117 0.033 0.000 1.263 28 I CA 2.928 64.266 61.300 0.064 0.000 1.471 28 I CB -0.859 37.175 38.000 0.057 0.000 1.089 28 I HN 0.068 8.371 8.210 0.155 0.000 0.468 29 N N -0.191 118.519 118.700 0.015 0.000 2.461 29 N HA -0.080 4.678 4.740 0.029 0.000 0.188 29 N C 0.758 176.258 175.510 -0.016 0.000 1.134 29 N CA 1.963 55.023 53.050 0.016 0.000 0.878 29 N CB 0.080 38.601 38.487 0.057 0.000 0.972 29 N HN -0.245 8.013 8.380 0.003 0.123 0.456 30 L N -2.087 119.105 121.223 -0.052 0.000 2.551 30 L HA -0.160 4.148 4.340 -0.053 0.000 0.228 30 L C 0.076 176.939 176.870 -0.011 0.000 1.153 30 L CA -0.030 54.780 54.840 -0.049 0.000 0.851 30 L CB -0.377 41.644 42.059 -0.063 0.000 0.959 30 L HN -0.343 7.680 8.230 -0.048 0.177 0.451 31 A N -0.012 122.810 122.820 0.004 0.000 2.429 31 A HA -0.006 4.320 4.320 0.010 0.000 0.242 31 A C -1.312 176.279 177.584 0.011 0.000 1.088 31 A CA -1.147 50.897 52.037 0.011 0.000 0.784 31 A CB -0.695 18.316 19.000 0.019 0.000 1.038 31 A HN -0.789 7.283 8.150 0.006 0.082 0.501 32 P HA -0.035 4.389 4.420 0.007 0.000 0.225 32 P C -1.381 175.926 177.300 0.012 0.000 1.768 32 P CA -0.611 62.493 63.100 0.008 0.000 0.943 32 P CB -2.191 29.512 31.700 0.005 0.000 1.936 33 R N 1.086 121.597 120.500 0.018 0.000 2.788 33 R HA -0.362 3.997 4.340 0.032 0.000 0.258 33 R C -0.650 175.670 176.300 0.033 0.000 0.895 33 R CA 0.921 57.038 56.100 0.027 0.000 0.702 33 R CB -1.255 29.058 30.300 0.022 0.000 1.661 33 R HN 0.112 8.316 8.270 0.017 0.076 0.520 34 Q N 0.196 120.021 119.800 0.042 0.000 2.324 34 Q HA 0.085 4.459 4.340 0.056 0.000 0.373 34 Q C -0.437 175.613 176.000 0.083 0.000 0.909 34 Q CA -0.742 55.094 55.803 0.055 0.000 1.135 34 Q CB 0.255 29.016 28.738 0.038 0.000 1.313 34 Q HN 0.036 8.329 8.270 0.038 0.000 0.417 35 R N 1.163 121.720 120.500 0.096 0.000 3.192 35 R HA 0.107 4.489 4.340 0.071 0.000 0.264 35 R C -1.603 174.784 176.300 0.144 0.000 1.464 35 R CA -0.289 55.867 56.100 0.092 0.000 1.309 35 R CB -0.742 29.597 30.300 0.065 0.000 1.283 35 R HN 0.504 8.780 8.270 0.094 0.050 0.584 36 Y N 0.000 120.304 120.300 0.006 0.000 2.660 36 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 36 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 36 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 36 Y HN 0.000 8.294 8.280 0.202 0.108 0.758