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 1jy2_1_P DATA FIRST_RESID 5 DATA SEQUENCE RDNCCILDER FGSYCPTTCG IADFLNNYQT SVDKDLRTLE GILY 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 5 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 6 D N 0.373 120.775 120.400 0.003 0.000 2.535 6 D HA 0.047 4.696 4.640 0.015 0.000 0.229 6 D C 0.055 176.366 176.300 0.020 0.000 1.238 6 D CA -0.349 53.657 54.000 0.009 0.000 0.824 6 D CB 0.112 40.916 40.800 0.006 0.000 1.045 6 D HN 0.315 nan 8.370 nan 0.000 0.500 7 N N 0.115 118.826 118.700 0.018 0.000 2.387 7 N HA 0.023 4.773 4.740 0.015 0.000 0.259 7 N C 0.345 175.866 175.510 0.019 0.000 1.369 7 N CA -0.472 52.593 53.050 0.024 0.000 0.867 7 N CB -0.661 37.836 38.487 0.018 0.000 1.341 7 N HN 0.263 nan 8.380 nan 0.000 0.495 8 C N -2.185 117.124 119.300 0.015 0.000 2.760 8 C HA 0.592 5.061 4.460 0.015 0.000 0.293 8 C C 0.613 175.603 174.990 0.000 0.000 1.383 8 C CA -0.964 58.056 59.018 0.004 0.000 1.771 8 C CB -1.766 25.974 27.740 -0.001 0.000 2.353 8 C HN 0.547 nan 8.230 nan 0.000 0.578 9 C N 1.732 121.039 119.300 0.012 0.000 3.158 9 C HA 0.481 4.950 4.460 0.015 0.000 0.228 9 C C 0.123 175.096 174.990 -0.029 0.000 2.110 9 C CA -0.520 58.495 59.018 -0.006 0.000 1.407 9 C CB -1.606 26.154 27.740 0.033 0.000 2.635 9 C HN 0.668 nan 8.230 nan 0.000 0.509 10 I N 2.836 123.386 120.570 -0.032 0.000 2.311 10 I HA 0.097 4.277 4.170 0.015 0.000 0.297 10 I C 1.027 177.037 176.117 -0.178 0.000 1.131 10 I CA 0.385 61.665 61.300 -0.034 0.000 1.289 10 I CB 0.739 38.749 38.000 0.017 0.000 1.446 10 I HN 0.420 nan 8.210 nan 0.000 0.524 11 L N 3.880 124.799 121.223 -0.508 0.000 2.509 11 L HA 0.194 4.543 4.340 0.015 0.000 0.222 11 L C 0.341 177.040 176.870 -0.285 0.000 1.123 11 L CA 0.570 55.072 54.840 -0.563 0.000 0.856 11 L CB -0.171 41.279 42.059 -1.015 0.000 0.985 11 L HN 0.596 nan 8.230 nan 0.000 0.456 12 D N -0.178 120.177 120.400 -0.075 0.000 2.591 12 D HA 0.077 4.726 4.640 0.015 0.000 0.222 12 D C 0.454 176.864 176.300 0.183 0.000 1.360 12 D CA -0.174 53.918 54.000 0.153 0.000 0.967 12 D CB 1.258 42.294 40.800 0.394 0.000 1.456 12 D HN 0.019 nan 8.370 nan 0.000 0.588 13 E N 1.502 121.749 120.200 0.078 0.000 2.219 13 E HA -0.177 4.182 4.350 0.015 0.000 0.198 13 E C 1.411 178.006 176.600 -0.009 0.000 0.998 13 E CA 0.940 57.362 56.400 0.037 0.000 0.818 13 E CB 0.344 30.047 29.700 0.005 0.000 0.741 13 E HN 0.379 nan 8.360 nan 0.000 0.477 14 R N -0.444 120.019 120.500 -0.062 0.000 2.148 14 R HA -0.038 4.311 4.340 0.015 0.000 0.223 14 R C 1.048 177.021 176.300 -0.545 0.000 1.088 14 R CA 0.853 56.749 56.100 -0.340 0.000 0.985 14 R CB 0.062 30.036 30.300 -0.545 0.000 0.880 14 R HN 0.166 nan 8.270 nan 0.000 0.451 15 F N -0.289 119.717 119.950 0.095 0.000 2.661 15 F HA 0.329 4.865 4.527 0.015 0.000 0.306 15 F C 1.223 177.081 175.800 0.097 0.000 1.094 15 F CA 0.150 58.199 58.000 0.082 0.000 1.254 15 F CB 0.974 40.017 39.000 0.072 0.000 1.040 15 F HN 0.104 nan 8.300 nan 0.000 0.562 16 G N 0.452 109.385 108.800 0.221 0.000 2.681 16 G HA2 -0.201 3.768 3.960 0.015 0.000 0.220 16 G HA3 -0.201 3.768 3.960 0.015 0.000 0.220 16 G C -0.358 174.715 174.900 0.289 0.000 1.353 16 G CA -0.462 44.749 45.100 0.185 0.000 0.872 16 G HN 0.235 nan 8.290 nan 0.000 0.557 17 S N -0.650 115.174 115.700 0.207 0.000 2.545 17 S HA 0.636 5.115 4.470 0.015 0.000 0.275 17 S C -0.150 174.648 174.600 0.331 0.000 1.299 17 S CA -0.445 57.898 58.200 0.238 0.000 1.048 17 S CB 0.135 63.404 63.200 0.115 0.000 0.938 17 S HN 0.584 nan 8.310 nan 0.000 0.496 18 Y N 1.935 122.247 120.300 0.020 0.000 2.316 18 Y HA 0.535 5.093 4.550 0.014 0.000 0.324 18 Y C 0.840 176.737 175.900 -0.004 0.000 1.267 18 Y CA -1.342 56.764 58.100 0.009 0.000 1.311 18 Y CB 0.714 39.177 38.460 0.005 0.000 1.267 18 Y HN 0.627 nan 8.280 nan 0.000 0.516 19 C N 1.931 121.293 119.300 0.103 0.000 3.241 19 C HA 0.556 5.026 4.460 0.015 0.000 0.312 19 C C -2.092 172.908 174.990 0.017 0.000 1.350 19 C CA -1.270 57.771 59.018 0.038 0.000 1.415 19 C CB 1.503 29.242 27.740 -0.002 0.000 1.770 19 C HN 0.705 nan 8.230 nan 0.000 0.466 20 P HA 0.361 nan 4.420 nan 0.000 0.274 20 P C -0.291 176.998 177.300 -0.019 0.000 1.246 20 P CA 0.172 63.269 63.100 -0.007 0.000 0.795 20 P CB 0.326 32.012 31.700 -0.024 0.000 1.006 21 T N -3.225 111.320 114.554 -0.015 0.000 2.816 21 T HA 0.183 4.542 4.350 0.015 0.000 0.282 21 T C 1.344 176.039 174.700 -0.009 0.000 0.993 21 T CA 0.096 62.184 62.100 -0.019 0.000 0.994 21 T CB -0.036 68.822 68.868 -0.017 0.000 1.025 21 T HN 0.538 nan 8.240 nan 0.000 0.529 22 T N -2.050 112.499 114.554 -0.008 0.000 3.072 22 T HA -0.065 4.294 4.350 0.015 0.000 0.266 22 T C 1.988 176.698 174.700 0.016 0.000 1.127 22 T CA 0.594 62.696 62.100 0.002 0.000 1.107 22 T CB -1.107 67.761 68.868 0.001 0.000 0.910 22 T HN 0.693 nan 8.240 nan 0.000 0.513 23 C N 1.585 120.893 119.300 0.013 0.000 2.466 23 C HA 0.225 4.694 4.460 0.015 0.000 0.278 23 C C 3.207 178.220 174.990 0.039 0.000 1.288 23 C CA 0.322 59.354 59.018 0.023 0.000 1.722 23 C CB -1.466 26.283 27.740 0.015 0.000 2.017 23 C HN 0.743 nan 8.230 nan 0.000 0.488 24 G N 0.820 109.641 108.800 0.035 0.000 2.418 24 G HA2 -0.125 3.844 3.960 0.015 0.000 0.217 24 G HA3 -0.125 3.844 3.960 0.015 0.000 0.217 24 G C 1.408 176.358 174.900 0.085 0.000 1.158 24 G CA 0.667 45.800 45.100 0.055 0.000 0.771 24 G HN 0.369 nan 8.290 nan 0.000 0.545 25 I N 1.920 122.521 120.570 0.051 0.000 2.179 25 I HA -0.147 4.033 4.170 0.015 0.000 0.242 25 I C 3.248 179.442 176.117 0.128 0.000 1.088 25 I CA 1.310 62.648 61.300 0.063 0.000 1.357 25 I CB -1.349 36.663 38.000 0.020 0.000 1.051 25 I HN 0.264 nan 8.210 nan 0.000 0.409 26 A N 0.518 123.393 122.820 0.090 0.000 1.902 26 A HA -0.203 4.126 4.320 0.015 0.000 0.217 26 A C 1.993 179.638 177.584 0.102 0.000 1.181 26 A CA 1.842 53.932 52.037 0.089 0.000 0.623 26 A CB -0.558 18.475 19.000 0.055 0.000 0.818 26 A HN 0.366 nan 8.150 nan 0.000 0.443 27 D N -1.224 119.236 120.400 0.100 0.000 2.144 27 D HA -0.103 4.546 4.640 0.015 0.000 0.200 27 D C 1.617 177.983 176.300 0.111 0.000 0.978 27 D CA 1.068 55.120 54.000 0.086 0.000 0.833 27 D CB -0.392 40.450 40.800 0.070 0.000 0.961 27 D HN 0.501 nan 8.370 nan 0.000 0.470 28 F N 1.213 121.181 119.950 0.031 0.000 2.102 28 F HA -0.165 4.332 4.527 -0.050 0.000 0.298 28 F C 2.134 177.985 175.800 0.084 0.000 1.105 28 F CA 0.780 58.804 58.000 0.040 0.000 1.239 28 F CB -0.198 38.807 39.000 0.009 0.000 0.991 28 F HN -0.112 nan 8.300 nan 0.000 0.474 29 L N 1.197 122.621 121.223 0.336 0.000 2.079 29 L HA -0.263 4.086 4.340 0.015 0.000 0.210 29 L C 2.231 179.181 176.870 0.134 0.000 1.081 29 L CA 2.184 57.194 54.840 0.284 0.000 0.752 29 L CB -1.321 40.875 42.059 0.230 0.000 0.896 29 L HN 0.381 nan 8.230 nan 0.000 0.433 30 N N -0.494 118.246 118.700 0.068 0.000 2.120 30 N HA -0.233 4.517 4.740 0.015 0.000 0.188 30 N C 1.605 177.095 175.510 -0.033 0.000 1.024 30 N CA 1.850 54.910 53.050 0.017 0.000 0.852 30 N CB -0.179 38.316 38.487 0.014 0.000 1.003 30 N HN 0.617 nan 8.380 nan 0.000 0.424 31 N N -0.814 117.840 118.700 -0.077 0.000 2.142 31 N HA -0.188 4.561 4.740 0.015 0.000 0.186 31 N C 1.739 177.165 175.510 -0.141 0.000 1.023 31 N CA 0.916 53.891 53.050 -0.125 0.000 0.852 31 N CB -0.223 38.158 38.487 -0.177 0.000 0.998 31 N HN 0.284 nan 8.380 nan 0.000 0.424 32 Y N 2.232 122.322 120.300 -0.350 0.000 2.145 32 Y HA -0.218 4.374 4.550 0.070 0.000 0.286 32 Y C 2.654 178.485 175.900 -0.115 0.000 1.145 32 Y CA 1.581 59.516 58.100 -0.276 0.000 1.148 32 Y CB -0.493 37.785 38.460 -0.303 0.000 0.981 32 Y HN 0.031 nan 8.280 nan 0.000 0.507 33 Q N 0.134 119.806 119.800 -0.213 0.000 2.050 33 Q HA -0.177 4.172 4.340 0.015 0.000 0.202 33 Q C 2.219 178.091 176.000 -0.213 0.000 0.980 33 Q CA 2.778 58.417 55.803 -0.273 0.000 0.840 33 Q CB -0.599 28.090 28.738 -0.083 0.000 0.898 33 Q HN 0.712 nan 8.270 nan 0.000 0.424 34 T N -1.943 112.529 114.554 -0.135 0.000 2.821 34 T HA -0.082 4.277 4.350 0.015 0.000 0.267 34 T C 2.104 176.734 174.700 -0.117 0.000 1.046 34 T CA 1.622 63.660 62.100 -0.104 0.000 1.139 34 T CB -0.402 68.424 68.868 -0.070 0.000 0.871 34 T HN 0.172 nan 8.240 nan 0.000 0.454 35 S N 0.465 116.084 115.700 -0.136 0.000 2.348 35 S HA -0.068 4.411 4.470 0.015 0.000 0.221 35 S C 2.087 176.605 174.600 -0.137 0.000 1.033 35 S CA 1.304 59.435 58.200 -0.116 0.000 1.010 35 S CB -0.690 62.450 63.200 -0.101 0.000 0.891 35 S HN 0.402 nan 8.310 nan 0.000 0.442 36 V N 1.839 121.617 119.914 -0.227 0.000 2.427 36 V HA -0.110 4.020 4.120 0.015 0.000 0.248 36 V C 2.288 178.284 176.094 -0.164 0.000 1.051 36 V CA 2.149 64.316 62.300 -0.221 0.000 1.048 36 V CB -0.900 30.682 31.823 -0.400 0.000 0.666 36 V HN 0.616 nan 8.190 nan 0.000 0.456 37 D N 0.317 120.618 120.400 -0.166 0.000 2.123 37 D HA -0.252 4.398 4.640 0.015 0.000 0.196 37 D C 2.206 178.457 176.300 -0.081 0.000 0.992 37 D CA 1.664 55.598 54.000 -0.109 0.000 0.833 37 D CB -0.156 40.587 40.800 -0.094 0.000 0.954 37 D HN 0.384 nan 8.370 nan 0.000 0.455 38 K N -0.100 120.253 120.400 -0.079 0.000 2.057 38 K HA -0.166 4.163 4.320 0.015 0.000 0.207 38 K C 1.428 177.992 176.600 -0.061 0.000 1.049 38 K CA 1.634 57.884 56.287 -0.062 0.000 0.931 38 K CB -0.018 32.449 32.500 -0.056 0.000 0.714 38 K HN 0.096 nan 8.250 nan 0.000 0.440 39 D N 0.950 121.310 120.400 -0.067 0.000 2.117 39 D HA -0.153 4.496 4.640 0.015 0.000 0.197 39 D C 1.998 178.259 176.300 -0.065 0.000 0.987 39 D CA 1.004 54.969 54.000 -0.060 0.000 0.829 39 D CB -0.109 40.658 40.800 -0.054 0.000 0.961 39 D HN 0.245 nan 8.370 nan 0.000 0.460 40 L N 0.283 121.464 121.223 -0.069 0.000 2.056 40 L HA -0.090 4.259 4.340 0.015 0.000 0.207 40 L C 2.605 179.426 176.870 -0.081 0.000 1.078 40 L CA 0.939 55.737 54.840 -0.070 0.000 0.749 40 L CB -0.221 41.805 42.059 -0.055 0.000 0.901 40 L HN -0.067 nan 8.230 nan 0.000 0.433 41 R N -0.657 119.803 120.500 -0.066 0.000 2.105 41 R HA -0.139 4.210 4.340 0.015 0.000 0.239 41 R C 2.267 178.520 176.300 -0.078 0.000 1.135 41 R CA 1.851 57.914 56.100 -0.062 0.000 0.967 41 R CB -0.536 29.738 30.300 -0.043 0.000 0.861 41 R HN 0.353 nan 8.270 nan 0.000 0.442 42 T N 1.420 115.930 114.554 -0.074 0.000 2.777 42 T HA -0.083 4.277 4.350 0.015 0.000 0.266 42 T C 1.871 176.511 174.700 -0.101 0.000 1.040 42 T CA 1.002 63.059 62.100 -0.072 0.000 1.141 42 T CB -0.102 68.732 68.868 -0.057 0.000 0.868 42 T HN 0.122 nan 8.240 nan 0.000 0.444 43 L N 0.600 121.751 121.223 -0.119 0.000 2.056 43 L HA -0.073 4.276 4.340 0.015 0.000 0.207 43 L C 2.675 179.374 176.870 -0.285 0.000 1.078 43 L CA 1.383 56.127 54.840 -0.161 0.000 0.749 43 L CB -0.493 41.482 42.059 -0.140 0.000 0.901 43 L HN 0.302 nan 8.230 nan 0.000 0.433 44 E N -0.198 119.796 120.200 -0.343 0.000 2.153 44 E HA -0.157 4.202 4.350 0.015 0.000 0.194 44 E C 2.207 178.573 176.600 -0.389 0.000 0.988 44 E CA 0.927 56.952 56.400 -0.625 0.000 0.811 44 E CB -0.266 29.230 29.700 -0.341 0.000 0.746 44 E HN 0.557 nan 8.360 nan 0.000 0.466 45 G N 1.036 109.725 108.800 -0.185 0.000 2.408 45 G HA2 -0.194 3.775 3.960 0.015 0.000 0.217 45 G HA3 -0.194 3.775 3.960 0.015 0.000 0.217 45 G C 1.579 176.430 174.900 -0.081 0.000 1.150 45 G CA 0.354 45.401 45.100 -0.089 0.000 0.776 45 G HN 0.110 nan 8.290 nan 0.000 0.542 46 I N 0.133 120.636 120.570 -0.111 0.000 2.233 46 I HA -0.044 4.135 4.170 0.015 0.000 0.243 46 I C 2.537 178.611 176.117 -0.072 0.000 1.093 46 I CA 0.791 62.044 61.300 -0.079 0.000 1.380 46 I CB -0.088 37.865 38.000 -0.079 0.000 1.067 46 I HN 0.110 nan 8.210 nan 0.000 0.413 47 L N -1.238 119.898 121.223 -0.145 0.000 2.249 47 L HA 0.022 4.371 4.340 0.015 0.000 0.207 47 L C 0.840 177.783 176.870 0.122 0.000 1.090 47 L CA 0.393 55.190 54.840 -0.071 0.000 0.802 47 L CB -0.365 41.605 42.059 -0.149 0.000 0.947 47 L HN 0.147 nan 8.230 nan 0.000 0.453 48 Y N 0.000 120.297 120.300 -0.005 0.000 0.000 48 Y HA 0.000 4.558 4.550 0.013 0.000 0.000 48 Y CA 0.000 58.097 58.100 -0.005 0.000 0.000 48 Y CB 0.000 38.457 38.460 -0.006 0.000 0.000 48 Y HN 0.000 nan 8.280 nan 0.000 0.000