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 3jyw_1_S DATA FIRST_RESID 8 DATA SEQUENCE FSGAKIYPGR GTLFVRGDSK IFRFQNSKSA SLFKQRKNPR RIAWT 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.854 175.800 0.090 0.000 0.967 8 F CA 0.000 58.105 58.000 0.176 0.000 1.383 8 F CB 0.000 39.091 39.000 0.152 0.000 1.145 9 S N 1.028 116.788 115.700 0.101 0.000 2.572 9 S HA 0.387 4.858 4.470 0.000 0.000 0.267 9 S C 0.833 175.390 174.600 -0.073 0.000 1.361 9 S CA 0.303 58.431 58.200 -0.119 0.000 1.009 9 S CB 0.581 63.777 63.200 -0.007 0.000 0.888 9 S HN 0.662 nan 8.310 nan 0.000 0.553 10 G N 0.150 108.898 108.800 -0.087 0.000 3.709 10 G HA2 0.482 4.443 3.960 0.000 0.000 0.272 10 G HA3 0.482 4.443 3.960 0.000 0.000 0.272 10 G C 0.337 175.265 174.900 0.047 0.000 1.259 10 G CA 0.044 45.125 45.100 -0.031 0.000 1.512 10 G HN 0.792 nan 8.290 nan 0.000 0.625 11 A N 0.693 123.567 122.820 0.091 0.000 2.529 11 A HA 0.807 5.127 4.320 0.000 0.000 0.269 11 A C 0.107 177.753 177.584 0.103 0.000 1.509 11 A CA -0.414 51.696 52.037 0.122 0.000 0.857 11 A CB 0.631 19.729 19.000 0.162 0.000 1.531 11 A HN 0.278 nan 8.150 nan 0.000 0.541 12 K N 0.119 120.592 120.400 0.121 0.000 2.425 12 K HA 0.547 4.867 4.320 0.000 0.000 0.259 12 K C -0.822 175.879 176.600 0.167 0.000 0.978 12 K CA 0.157 56.519 56.287 0.124 0.000 0.883 12 K CB 1.689 34.267 32.500 0.131 0.000 1.110 12 K HN 0.541 nan 8.250 nan 0.000 0.436 13 I N 2.947 123.600 120.570 0.138 0.000 2.472 13 I HA 0.236 4.407 4.170 0.000 0.000 0.290 13 I C -0.733 175.506 176.117 0.205 0.000 1.016 13 I CA -0.646 60.750 61.300 0.160 0.000 1.348 13 I CB 0.442 38.503 38.000 0.101 0.000 1.417 13 I HN 0.503 nan 8.210 nan 0.000 0.521 14 Y N 7.834 128.150 120.300 0.027 0.000 2.354 14 Y HA 0.391 4.941 4.550 0.000 0.000 0.322 14 Y C -1.789 174.120 175.900 0.015 0.000 1.253 14 Y CA -2.210 55.903 58.100 0.021 0.000 1.272 14 Y CB 0.686 39.159 38.460 0.021 0.000 1.255 14 Y HN 0.386 nan 8.280 nan 0.000 0.500 15 P HA 0.253 nan 4.420 nan 0.000 0.247 15 P C -0.076 177.269 177.300 0.075 0.000 1.756 15 P CA 0.258 63.373 63.100 0.025 0.000 1.117 15 P CB -0.000 31.673 31.700 -0.045 0.000 1.869 16 G N 1.551 110.409 108.800 0.098 0.000 2.207 16 G HA2 -0.067 3.894 3.960 0.000 0.000 0.193 16 G HA3 -0.067 3.894 3.960 0.000 0.000 0.193 16 G C -0.261 174.697 174.900 0.096 0.000 1.050 16 G CA -0.691 44.460 45.100 0.086 0.000 0.780 16 G HN 0.707 nan 8.290 nan 0.000 0.504 17 R N -0.607 119.957 120.500 0.107 0.000 2.634 17 R HA 0.615 4.955 4.340 0.000 0.000 0.263 17 R C -0.414 175.935 176.300 0.083 0.000 1.060 17 R CA 0.315 56.465 56.100 0.083 0.000 0.898 17 R CB 1.547 31.891 30.300 0.072 0.000 1.253 17 R HN 1.727 nan 8.270 nan 0.000 0.461 18 G N 1.887 110.725 108.800 0.062 0.000 3.313 18 G HA2 -0.040 3.920 3.960 0.000 0.000 0.659 18 G HA3 -0.040 3.920 3.960 0.000 0.000 0.659 18 G C -0.969 173.951 174.900 0.033 0.000 1.286 18 G CA -0.603 44.537 45.100 0.065 0.000 1.077 18 G HN 0.516 nan 8.290 nan 0.000 0.551 19 T N 3.026 117.597 114.554 0.029 0.000 2.851 19 T HA 0.550 4.901 4.350 0.000 0.000 0.298 19 T C 0.782 175.390 174.700 -0.152 0.000 0.977 19 T CA 0.121 62.191 62.100 -0.050 0.000 1.126 19 T CB 0.660 69.516 68.868 -0.019 0.000 0.916 19 T HN 0.508 nan 8.240 nan 0.000 0.529 20 L N 3.644 124.789 121.223 -0.131 0.000 2.341 20 L HA 0.556 4.897 4.340 0.000 0.000 0.278 20 L C -0.497 176.338 176.870 -0.058 0.000 1.005 20 L CA -0.861 53.920 54.840 -0.099 0.000 0.818 20 L CB 1.578 43.614 42.059 -0.040 0.000 1.259 20 L HN 0.599 nan 8.230 nan 0.000 0.418 21 F N 3.673 123.501 119.950 -0.204 0.000 2.436 21 F HA 0.457 4.984 4.527 0.000 0.000 0.340 21 F C 0.435 176.231 175.800 -0.006 0.000 1.113 21 F CA -0.985 56.958 58.000 -0.095 0.000 1.022 21 F CB 1.791 40.724 39.000 -0.112 0.000 1.128 21 F HN 0.260 nan 8.300 nan 0.000 0.466 22 V N 3.215 123.282 119.914 0.254 0.000 2.759 22 V HA 0.405 4.525 4.120 0.000 0.000 0.342 22 V C -0.010 176.032 176.094 -0.086 0.000 1.228 22 V CA -0.699 61.587 62.300 -0.023 0.000 1.302 22 V CB 0.136 31.947 31.823 -0.021 0.000 1.496 22 V HN 0.773 nan 8.190 nan 0.000 0.628 23 R N 1.757 122.099 120.500 -0.263 0.000 2.345 23 R HA 0.552 4.893 4.340 0.000 0.000 0.331 23 R C 0.910 177.144 176.300 -0.110 0.000 1.067 23 R CA 1.292 57.206 56.100 -0.310 0.000 0.962 23 R CB 0.016 29.862 30.300 -0.757 0.000 0.987 23 R HN 1.010 nan 8.270 nan 0.000 0.451 24 G N 2.811 111.569 108.800 -0.070 0.000 2.250 24 G HA2 -0.226 3.734 3.960 0.000 0.000 0.196 24 G HA3 -0.226 3.734 3.960 0.000 0.000 0.196 24 G C -0.983 173.889 174.900 -0.046 0.000 1.308 24 G CA -0.140 44.934 45.100 -0.044 0.000 1.207 24 G HN 0.656 nan 8.290 nan 0.000 0.505 25 D N 0.542 120.912 120.400 -0.050 0.000 3.038 25 D HA 0.354 4.995 4.640 0.000 0.000 0.243 25 D C 0.493 176.752 176.300 -0.069 0.000 1.245 25 D CA 0.558 54.529 54.000 -0.047 0.000 0.871 25 D CB -0.408 40.370 40.800 -0.038 0.000 1.089 25 D HN 1.255 nan 8.370 nan 0.000 0.464 26 S N 0.090 115.741 115.700 -0.083 0.000 3.886 26 S HA -0.166 4.305 4.470 0.000 0.000 0.398 26 S C -0.112 174.378 174.600 -0.184 0.000 0.931 26 S CA -0.030 58.105 58.200 -0.108 0.000 1.217 26 S CB -1.470 61.684 63.200 -0.077 0.000 0.874 26 S HN 0.550 nan 8.310 nan 0.000 0.521 27 K N 1.442 121.677 120.400 -0.275 0.000 2.219 27 K HA 0.283 4.603 4.320 0.000 0.000 0.280 27 K C 0.271 176.359 176.600 -0.853 0.000 1.104 27 K CA -0.345 55.638 56.287 -0.507 0.000 0.925 27 K CB 0.507 32.697 32.500 -0.517 0.000 1.261 27 K HN 0.419 nan 8.250 nan 0.000 0.445 28 I N 5.332 125.553 120.570 -0.582 0.000 2.421 28 I HA 0.138 4.308 4.170 0.000 0.000 0.291 28 I C -0.738 175.075 176.117 -0.507 0.000 1.089 28 I CA 0.158 61.198 61.300 -0.432 0.000 1.354 28 I CB -0.386 37.490 38.000 -0.205 0.000 1.413 28 I HN 0.437 nan 8.210 nan 0.000 0.513 29 F N 7.542 127.475 119.950 -0.029 0.000 2.585 29 F HA 0.693 5.220 4.527 0.000 0.000 0.350 29 F C 0.412 176.144 175.800 -0.114 0.000 1.074 29 F CA -0.852 57.119 58.000 -0.048 0.000 1.032 29 F CB 0.941 39.905 39.000 -0.061 0.000 1.330 29 F HN 0.384 nan 8.300 nan 0.000 0.495 30 R N 0.213 120.753 120.500 0.066 0.000 2.709 30 R HA 0.368 4.708 4.340 0.000 0.000 0.270 30 R C -2.149 174.137 176.300 -0.023 0.000 1.038 30 R CA -0.730 55.325 56.100 -0.076 0.000 0.872 30 R CB 0.321 30.622 30.300 0.003 0.000 1.259 30 R HN 0.656 nan 8.270 nan 0.000 0.473 31 F N 0.529 120.468 119.950 -0.018 0.000 2.368 31 F HA 0.383 4.910 4.527 0.000 0.000 0.315 31 F C 1.542 177.364 175.800 0.036 0.000 1.145 31 F CA -0.548 57.450 58.000 -0.003 0.000 1.095 31 F CB 1.043 40.027 39.000 -0.027 0.000 1.286 31 F HN 0.393 nan 8.300 nan 0.000 0.530 32 Q N 0.154 120.119 119.800 0.274 0.000 2.232 32 Q HA 0.167 4.508 4.340 0.000 0.000 0.167 32 Q C -0.692 175.396 176.000 0.148 0.000 0.632 32 Q CA 0.199 56.112 55.803 0.183 0.000 0.873 32 Q CB 0.095 28.937 28.738 0.174 0.000 1.172 32 Q HN 0.607 nan 8.270 nan 0.000 0.381 33 N N -0.227 118.570 118.700 0.161 0.000 2.477 33 N HA 0.319 5.059 4.740 0.000 0.000 0.284 33 N C 0.551 176.097 175.510 0.060 0.000 1.182 33 N CA 0.094 53.223 53.050 0.132 0.000 0.949 33 N CB 1.518 40.146 38.487 0.234 0.000 1.204 33 N HN -0.106 nan 8.380 nan 0.000 0.526 34 S N 0.299 116.011 115.700 0.021 0.000 2.345 34 S HA -0.122 4.348 4.470 0.000 0.000 0.219 34 S C 1.617 176.192 174.600 -0.043 0.000 1.031 34 S CA 0.894 59.066 58.200 -0.048 0.000 0.984 34 S CB -0.253 62.925 63.200 -0.036 0.000 0.874 34 S HN 0.616 nan 8.310 nan 0.000 0.451 35 K N 1.648 122.071 120.400 0.038 0.000 2.160 35 K HA -0.155 4.166 4.320 0.000 0.000 0.206 35 K C 2.077 178.742 176.600 0.108 0.000 1.047 35 K CA 1.730 58.070 56.287 0.089 0.000 0.930 35 K CB -0.228 32.377 32.500 0.175 0.000 0.720 35 K HN 0.440 nan 8.250 nan 0.000 0.450 36 S N -0.748 115.038 115.700 0.143 0.000 2.458 36 S HA 0.113 4.584 4.470 0.000 0.000 0.223 36 S C 2.082 176.727 174.600 0.074 0.000 1.019 36 S CA 0.312 58.614 58.200 0.169 0.000 0.937 36 S CB 0.169 63.543 63.200 0.290 0.000 0.788 36 S HN 0.374 nan 8.310 nan 0.000 0.511 37 A N 1.968 124.699 122.820 -0.149 0.000 1.969 37 A HA 0.066 4.386 4.320 0.000 0.000 0.218 37 A C 2.364 179.764 177.584 -0.305 0.000 1.169 37 A CA 1.619 53.300 52.037 -0.592 0.000 0.635 37 A CB -1.111 17.155 19.000 -1.223 0.000 0.810 37 A HN 0.579 nan 8.150 nan 0.000 0.445 38 S N 0.313 115.908 115.700 -0.175 0.000 2.383 38 S HA -0.074 4.397 4.470 0.000 0.000 0.229 38 S C 1.233 175.792 174.600 -0.069 0.000 1.030 38 S CA 1.144 59.286 58.200 -0.096 0.000 1.002 38 S CB -0.435 62.721 63.200 -0.074 0.000 0.829 38 S HN 0.530 nan 8.310 nan 0.000 0.467 39 L N 0.192 121.344 121.223 -0.117 0.000 2.718 39 L HA 0.235 4.576 4.340 0.000 0.000 0.242 39 L C 0.941 177.703 176.870 -0.181 0.000 1.203 39 L CA 0.181 54.851 54.840 -0.283 0.000 1.011 39 L CB -0.473 41.177 42.059 -0.681 0.000 1.250 39 L HN 0.199 nan 8.230 nan 0.000 0.437 40 F N -0.490 119.388 119.950 -0.120 0.000 2.740 40 F HA 0.144 4.671 4.527 0.000 0.000 0.304 40 F C 2.104 177.908 175.800 0.007 0.000 1.098 40 F CA 0.132 58.136 58.000 0.006 0.000 1.258 40 F CB 0.445 39.583 39.000 0.229 0.000 1.061 40 F HN -0.120 nan 8.300 nan 0.000 0.598 41 K N -0.136 120.316 120.400 0.087 0.000 1.975 41 K HA -0.184 4.136 4.320 0.000 0.000 0.210 41 K C 1.827 178.388 176.600 -0.065 0.000 1.041 41 K CA 1.566 57.863 56.287 0.017 0.000 0.942 41 K CB -0.366 32.140 32.500 0.009 0.000 0.729 41 K HN 0.049 nan 8.250 nan 0.000 0.439 42 Q N 1.074 120.822 119.800 -0.086 0.000 2.369 42 Q HA -0.100 4.241 4.340 0.000 0.000 0.206 42 Q C -0.276 175.636 176.000 -0.146 0.000 0.963 42 Q CA 1.119 56.859 55.803 -0.104 0.000 0.894 42 Q CB 0.038 28.715 28.738 -0.101 0.000 0.965 42 Q HN 0.216 nan 8.270 nan 0.000 0.475 43 R N -0.937 119.439 120.500 -0.207 0.000 3.936 43 R HA -0.147 4.193 4.340 0.000 0.000 0.366 43 R C -0.812 175.352 176.300 -0.228 0.000 1.158 43 R CA 1.014 56.968 56.100 -0.243 0.000 0.969 43 R CB -2.301 27.881 30.300 -0.197 0.000 1.504 43 R HN 0.179 nan 8.270 nan 0.000 0.538 44 K N 1.920 122.149 120.400 -0.284 0.000 2.453 44 K HA 0.038 4.358 4.320 0.000 0.000 0.280 44 K C 0.144 176.596 176.600 -0.247 0.000 1.045 44 K CA 0.205 56.338 56.287 -0.256 0.000 1.059 44 K CB 0.249 32.593 32.500 -0.261 0.000 0.901 44 K HN 0.173 nan 8.250 nan 0.000 0.475 45 N N 3.873 122.540 118.700 -0.056 0.000 2.515 45 N HA 0.129 4.870 4.740 0.000 0.000 0.279 45 N C -2.229 173.390 175.510 0.182 0.000 1.164 45 N CA -1.314 51.788 53.050 0.087 0.000 0.982 45 N CB 1.113 39.623 38.487 0.039 0.000 1.170 45 N HN 0.321 nan 8.380 nan 0.000 0.474 46 P HA 0.259 nan 4.420 nan 0.000 0.225 46 P C -0.205 177.124 177.300 0.048 0.000 1.813 46 P CA 0.165 63.352 63.100 0.145 0.000 1.013 46 P CB 0.177 31.882 31.700 0.008 0.000 1.961 47 R N 0.511 121.036 120.500 0.041 0.000 2.342 47 R HA 0.215 4.555 4.340 0.000 0.000 0.179 47 R C 1.949 178.260 176.300 0.019 0.000 0.989 47 R CA 0.142 56.255 56.100 0.022 0.000 1.125 47 R CB -0.023 30.288 30.300 0.018 0.000 1.211 47 R HN 0.092 nan 8.270 nan 0.000 0.568 48 R N 1.164 121.676 120.500 0.020 0.000 2.056 48 R HA 0.067 4.407 4.340 0.000 0.000 0.227 48 R C 0.475 176.792 176.300 0.028 0.000 1.149 48 R CA 0.876 56.990 56.100 0.023 0.000 0.937 48 R CB -0.578 29.734 30.300 0.019 0.000 0.835 48 R HN 0.017 nan 8.270 nan 0.000 0.430 49 I N 1.328 121.905 120.570 0.012 0.000 2.578 49 I HA -0.003 4.168 4.170 0.000 0.000 0.286 49 I C 1.002 177.066 176.117 -0.088 0.000 1.126 49 I CA 0.245 61.529 61.300 -0.027 0.000 1.380 49 I CB 1.219 39.164 38.000 -0.093 0.000 1.408 49 I HN 0.230 nan 8.210 nan 0.000 0.532 50 A N 8.263 131.075 122.820 -0.013 0.000 1.997 50 A HA 0.011 4.331 4.320 0.000 0.000 0.212 50 A C 1.621 179.222 177.584 0.029 0.000 1.178 50 A CA 0.151 52.206 52.037 0.028 0.000 0.698 50 A CB -0.319 18.745 19.000 0.107 0.000 0.842 50 A HN 0.937 nan 8.150 nan 0.000 0.458 51 W N 2.063 123.398 121.300 0.059 0.000 3.077 51 W HA 0.093 4.754 4.660 0.000 0.000 0.245 51 W C 0.290 176.841 176.519 0.053 0.000 1.316 51 W CA 0.859 58.234 57.345 0.050 0.000 1.537 51 W CB -1.618 27.872 29.460 0.049 0.000 1.131 51 W HN 0.301 nan 8.180 nan 0.000 0.695 52 T N 0.000 114.311 114.554 -0.406 0.000 3.816 52 T HA 0.000 4.350 4.350 0.000 0.000 0.228 52 T CA 0.000 61.799 62.100 -0.502 0.000 1.349 52 T CB 0.000 68.528 68.868 -0.567 0.000 0.612 52 T HN 0.000 nan 8.240 nan 0.000 0.658