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 1vs8_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AKGIREKIKL VSSAGTGHFY TTTKNKRTKP EKLELKKFDP VVRQHVIYKE DATA SEQUENCE AKIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 K N 1.464 121.864 120.400 0.000 0.000 2.228 2 K HA 0.539 4.859 4.320 0.000 0.000 0.284 2 K C 0.702 177.302 176.600 0.000 0.000 1.088 2 K CA 1.811 58.098 56.287 -0.000 0.000 0.941 2 K CB 0.268 32.768 32.500 0.000 0.000 1.158 2 K HN 2.228 nan 8.250 nan 0.000 0.438 3 G N 2.385 111.185 108.800 -0.000 0.000 2.498 3 G HA2 -0.150 3.810 3.960 0.000 0.000 0.651 3 G HA3 -0.150 3.810 3.960 0.000 0.000 0.651 3 G C -1.386 173.514 174.900 0.000 0.000 1.284 3 G CA -0.697 44.403 45.100 0.000 0.000 0.950 3 G HN 0.469 nan 8.290 nan 0.000 0.511 4 I N 1.366 121.936 120.570 0.001 0.000 2.578 4 I HA 0.636 4.806 4.170 0.000 0.000 0.284 4 I C 1.095 177.212 176.117 0.002 0.000 1.156 4 I CA -0.028 61.272 61.300 0.001 0.000 1.165 4 I CB -0.624 37.377 38.000 0.001 0.000 1.567 4 I HN 0.802 nan 8.210 nan 0.000 0.546 5 R N 1.752 122.254 120.500 0.002 0.000 3.643 5 R HA 0.273 4.613 4.340 0.000 0.000 0.069 5 R C -0.035 176.266 176.300 0.003 0.000 0.766 5 R CA -0.642 55.459 56.100 0.002 0.000 2.179 5 R CB 0.079 30.380 30.300 0.002 0.000 1.514 5 R HN 0.159 nan 8.270 nan 0.000 0.455 6 E N 2.747 122.949 120.200 0.003 0.000 2.442 6 E HA 0.053 4.403 4.350 0.000 0.000 0.260 6 E C -0.555 176.048 176.600 0.005 0.000 1.148 6 E CA 0.258 56.660 56.400 0.004 0.000 0.976 6 E CB 0.529 30.231 29.700 0.003 0.000 0.967 6 E HN 0.112 nan 8.360 nan 0.000 0.454 7 K N 1.901 122.305 120.400 0.006 0.000 2.307 7 K HA 0.031 4.351 4.320 0.000 0.000 0.285 7 K C 0.489 177.093 176.600 0.007 0.000 1.073 7 K CA -0.171 56.120 56.287 0.007 0.000 0.996 7 K CB 0.144 32.650 32.500 0.009 0.000 0.994 7 K HN 0.278 nan 8.250 nan 0.000 0.452 8 I N 2.745 123.318 120.570 0.006 0.000 3.194 8 I HA -0.030 4.140 4.170 0.000 0.000 0.283 8 I C 0.461 176.582 176.117 0.006 0.000 1.199 8 I CA 0.257 61.560 61.300 0.004 0.000 1.328 8 I CB 0.613 38.615 38.000 0.003 0.000 1.404 8 I HN 0.461 nan 8.210 nan 0.000 0.618 9 K N 4.946 125.348 120.400 0.004 0.000 2.234 9 K HA 0.437 4.757 4.320 0.000 0.000 0.277 9 K C -1.015 175.587 176.600 0.003 0.000 1.038 9 K CA -0.437 55.853 56.287 0.005 0.000 0.888 9 K CB 0.963 33.464 32.500 0.002 0.000 1.091 9 K HN 0.375 nan 8.250 nan 0.000 0.467 10 L N 4.076 125.305 121.223 0.009 0.000 2.276 10 L HA 0.166 4.506 4.340 0.000 0.000 0.286 10 L C 1.307 178.182 176.870 0.008 0.000 1.061 10 L CA -0.617 54.228 54.840 0.009 0.000 0.807 10 L CB 1.331 43.400 42.059 0.017 0.000 1.177 10 L HN 0.492 nan 8.230 nan 0.000 0.429 11 V N 0.993 120.906 119.914 -0.002 0.000 2.809 11 V HA -0.204 3.916 4.120 0.000 0.000 0.256 11 V C 1.669 177.772 176.094 0.015 0.000 1.080 11 V CA 1.184 63.480 62.300 -0.005 0.000 1.102 11 V CB -0.242 31.566 31.823 -0.025 0.000 0.705 11 V HN 1.109 nan 8.190 nan 0.000 0.475 12 S N 0.893 116.598 115.700 0.009 0.000 3.425 12 S HA -0.252 4.218 4.470 0.000 0.000 0.377 12 S C 0.667 175.243 174.600 -0.041 0.000 0.989 12 S CA 0.528 58.731 58.200 0.005 0.000 1.183 12 S CB -1.429 61.782 63.200 0.019 0.000 0.908 12 S HN 0.910 nan 8.310 nan 0.000 0.472 13 S N 0.966 116.648 115.700 -0.031 0.000 3.116 13 S HA 0.304 4.774 4.470 0.000 0.000 0.367 13 S C 1.210 175.636 174.600 -0.291 0.000 1.202 13 S CA 0.572 58.731 58.200 -0.068 0.000 1.018 13 S CB 0.028 63.212 63.200 -0.027 0.000 0.726 13 S HN 1.191 nan 8.310 nan 0.000 0.506 14 A N 5.038 127.518 122.820 -0.567 0.000 2.847 14 A HA 0.689 5.009 4.320 0.000 0.000 0.194 14 A C 0.941 178.042 177.584 -0.805 0.000 1.893 14 A CA 0.301 51.508 52.037 -1.384 0.000 0.983 14 A CB -0.795 17.354 19.000 -1.417 0.000 1.762 14 A HN 1.532 nan 8.150 nan 0.000 0.802 15 G N -3.608 104.799 108.800 -0.656 0.000 2.698 15 G HA2 0.518 4.478 3.960 0.000 0.000 0.293 15 G HA3 0.518 4.478 3.960 0.000 0.000 0.293 15 G C -0.069 174.769 174.900 -0.105 0.000 1.437 15 G CA 0.642 45.602 45.100 -0.233 0.000 0.852 15 G HN 1.744 nan 8.290 nan 0.000 0.499 16 T N -0.555 113.973 114.554 -0.043 0.000 3.213 16 T HA 0.222 4.572 4.350 0.000 0.000 0.427 16 T C 1.160 175.859 174.700 -0.003 0.000 0.772 16 T CA 2.547 64.644 62.100 -0.006 0.000 2.150 16 T CB -1.250 67.633 68.868 0.025 0.000 1.655 16 T HN 2.565 nan 8.240 nan 0.000 0.584 17 G N 2.068 110.854 108.800 -0.024 0.000 2.563 17 G HA2 0.395 4.355 3.960 0.000 0.000 0.068 17 G HA3 0.395 4.355 3.960 0.000 0.000 0.068 17 G C 0.002 174.903 174.900 0.001 0.000 1.001 17 G CA 0.485 45.585 45.100 0.000 0.000 1.188 17 G HN 1.366 nan 8.290 nan 0.000 0.512 18 H N -1.425 117.517 119.070 -0.212 0.000 3.770 18 H HA 0.544 5.100 4.556 0.000 0.000 0.264 18 H C -0.136 174.720 175.328 -0.786 0.000 1.164 18 H CA -0.314 55.520 56.048 -0.356 0.000 1.158 18 H CB -0.087 29.530 29.762 -0.241 0.000 1.653 18 H HN 0.330 nan 8.280 nan 0.000 0.795 19 F N 1.136 120.427 119.950 -1.098 0.000 2.480 19 F HA 0.192 4.719 4.527 0.000 0.000 0.319 19 F C 0.256 175.333 175.800 -1.206 0.000 1.230 19 F CA 0.412 57.734 58.000 -1.130 0.000 1.285 19 F CB 0.530 39.173 39.000 -0.595 0.000 1.208 19 F HN 0.177 nan 8.300 nan 0.000 0.579 20 Y N -1.290 119.097 120.300 0.144 0.000 3.199 20 Y HA 0.197 4.747 4.550 0.000 0.000 0.211 20 Y C 0.449 176.236 175.900 -0.189 0.000 0.959 20 Y CA 0.045 58.093 58.100 -0.087 0.000 1.528 20 Y CB -0.799 37.649 38.460 -0.020 0.000 1.487 20 Y HN 0.426 nan 8.280 nan 0.000 0.403 21 T N 0.880 115.469 114.554 0.059 0.000 0.567 21 T HA -0.126 4.224 4.350 0.000 0.000 0.771 21 T C 0.668 175.396 174.700 0.046 0.000 0.992 21 T CA 0.619 62.674 62.100 -0.075 0.000 4.062 21 T CB -0.659 67.961 68.868 -0.413 0.000 2.294 21 T HN 0.587 nan 8.240 nan 0.000 0.396 22 T N -0.087 114.519 114.554 0.088 0.000 2.852 22 T HA 0.051 4.401 4.350 0.000 0.000 0.256 22 T C 1.241 175.977 174.700 0.059 0.000 1.038 22 T CA 0.762 62.903 62.100 0.069 0.000 1.141 22 T CB -0.429 68.483 68.868 0.072 0.000 0.869 22 T HN 0.969 nan 8.240 nan 0.000 0.439 23 T N 3.803 118.403 114.554 0.077 0.000 2.452 23 T HA -0.073 4.277 4.350 0.000 0.000 0.437 23 T C -0.009 174.720 174.700 0.049 0.000 1.090 23 T CA 0.311 62.453 62.100 0.070 0.000 3.910 23 T CB -0.985 67.939 68.868 0.094 0.000 0.584 23 T HN 0.676 nan 8.240 nan 0.000 0.203 24 K N 1.472 121.895 120.400 0.038 0.000 2.095 24 K HA 0.782 5.103 4.320 0.000 0.000 0.252 24 K C -0.233 176.381 176.600 0.024 0.000 0.977 24 K CA -0.928 55.375 56.287 0.028 0.000 0.900 24 K CB 0.944 33.457 32.500 0.022 0.000 1.060 24 K HN 0.268 nan 8.250 nan 0.000 0.449 25 N N -0.997 117.714 118.700 0.019 0.000 2.610 25 N HA 0.308 5.048 4.740 0.000 0.000 0.264 25 N C -1.920 173.598 175.510 0.012 0.000 1.348 25 N CA -1.100 51.959 53.050 0.016 0.000 0.819 25 N CB 1.311 39.809 38.487 0.017 0.000 1.521 25 N HN 0.701 nan 8.380 nan 0.000 0.497 26 K N 0.241 120.647 120.400 0.010 0.000 2.295 26 K HA 0.324 4.644 4.320 0.000 0.000 0.270 26 K C 0.334 176.938 176.600 0.008 0.000 1.011 26 K CA -0.015 56.276 56.287 0.008 0.000 0.953 26 K CB 0.751 33.255 32.500 0.007 0.000 0.956 26 K HN 0.492 nan 8.250 nan 0.000 0.477 27 R N 2.094 122.598 120.500 0.006 0.000 2.600 27 R HA 0.106 4.446 4.340 0.000 0.000 0.392 27 R C -0.371 175.932 176.300 0.005 0.000 1.032 27 R CA -0.097 56.006 56.100 0.006 0.000 1.139 27 R CB -0.947 29.356 30.300 0.006 0.000 1.400 27 R HN 0.723 nan 8.270 nan 0.000 0.566 28 T N 0.712 115.269 114.554 0.004 0.000 3.072 28 T HA 0.073 4.423 4.350 0.000 0.000 0.266 28 T C 0.999 175.701 174.700 0.003 0.000 1.127 28 T CA 0.845 62.947 62.100 0.003 0.000 1.107 28 T CB 0.157 69.027 68.868 0.003 0.000 0.910 28 T HN 0.144 nan 8.240 nan 0.000 0.513 29 K N 0.213 120.615 120.400 0.004 0.000 2.313 29 K HA 0.259 4.579 4.320 0.000 0.000 0.215 29 K C -1.921 174.682 176.600 0.004 0.000 1.109 29 K CA 0.353 56.642 56.287 0.004 0.000 0.895 29 K CB -0.704 31.799 32.500 0.004 0.000 1.234 29 K HN 0.299 nan 8.250 nan 0.000 0.463 30 P HA 0.369 nan 4.420 nan 0.000 0.311 30 P C -0.859 176.445 177.300 0.007 0.000 1.419 30 P CA -0.419 62.685 63.100 0.006 0.000 1.121 30 P CB 2.794 34.498 31.700 0.007 0.000 1.471 31 E N 0.898 121.102 120.200 0.007 0.000 2.390 31 E HA 0.365 4.715 4.350 0.000 0.000 0.242 31 E C 0.141 176.746 176.600 0.008 0.000 0.907 31 E CA -0.616 55.788 56.400 0.007 0.000 0.884 31 E CB 0.678 30.381 29.700 0.005 0.000 1.788 31 E HN 0.365 nan 8.360 nan 0.000 0.427 32 K N -1.454 118.951 120.400 0.008 0.000 10.248 32 K HA -0.260 4.060 4.320 0.000 0.000 0.479 32 K C 0.425 177.031 176.600 0.011 0.000 0.461 32 K CA 2.177 58.469 56.287 0.008 0.000 1.712 32 K CB -2.017 30.487 32.500 0.007 0.000 0.800 32 K HN 0.333 nan 8.250 nan 0.000 1.182 33 L N 2.252 123.482 121.223 0.012 0.000 2.654 33 L HA 0.058 4.398 4.340 0.000 0.000 0.271 33 L C -0.007 176.873 176.870 0.018 0.000 1.169 33 L CA 1.181 56.029 54.840 0.014 0.000 0.947 33 L CB -0.145 41.922 42.059 0.012 0.000 1.232 33 L HN 0.356 nan 8.230 nan 0.000 0.486 34 E N 4.105 124.319 120.200 0.023 0.000 2.762 34 E HA 0.344 4.694 4.350 0.000 0.000 0.384 34 E C -1.764 174.862 176.600 0.043 0.000 1.086 34 E CA -0.242 56.175 56.400 0.029 0.000 0.769 34 E CB -0.060 29.656 29.700 0.027 0.000 1.560 34 E HN 0.388 nan 8.360 nan 0.000 0.384 35 L N 0.453 121.703 121.223 0.045 0.000 2.354 35 L HA 0.809 5.149 4.340 0.000 0.000 0.269 35 L C 0.190 177.096 176.870 0.058 0.000 1.005 35 L CA -1.018 53.862 54.840 0.066 0.000 0.819 35 L CB 1.903 43.998 42.059 0.060 0.000 1.311 35 L HN -0.031 nan 8.230 nan 0.000 0.423 36 K N 0.813 121.259 120.400 0.076 0.000 1.961 36 K HA 0.550 4.870 4.320 0.000 0.000 0.247 36 K C -0.201 176.406 176.600 0.012 0.000 0.976 36 K CA -0.850 55.458 56.287 0.035 0.000 0.828 36 K CB 1.029 33.552 32.500 0.037 0.000 1.585 36 K HN 0.393 nan 8.250 nan 0.000 0.537 37 K N 0.110 120.484 120.400 -0.044 0.000 2.323 37 K HA 0.276 4.596 4.320 0.000 0.000 0.232 37 K C 0.084 176.568 176.600 -0.194 0.000 1.068 37 K CA -0.189 56.063 56.287 -0.060 0.000 0.892 37 K CB -0.042 32.406 32.500 -0.087 0.000 1.207 37 K HN 0.510 nan 8.250 nan 0.000 0.456 38 F N 2.086 121.831 119.950 -0.342 0.000 2.095 38 F HA -0.246 4.281 4.527 0.000 0.000 0.467 38 F C -0.295 175.210 175.800 -0.493 0.000 1.231 38 F CA -0.074 57.592 58.000 -0.557 0.000 1.498 38 F CB 0.045 38.343 39.000 -1.170 0.000 2.433 38 F HN 0.286 nan 8.300 nan 0.000 0.721 39 D N 8.021 128.221 120.400 -0.332 0.000 2.396 39 D HA 0.299 4.939 4.640 0.000 0.000 0.225 39 D C -2.628 173.706 176.300 0.057 0.000 1.121 39 D CA -1.438 52.315 54.000 -0.411 0.000 0.853 39 D CB 1.196 41.690 40.800 -0.510 0.000 1.043 39 D HN 0.235 nan 8.370 nan 0.000 0.500 40 P HA -0.041 nan 4.420 nan 0.000 0.271 40 P C 1.648 179.188 177.300 0.400 0.000 1.220 40 P CA -0.381 63.011 63.100 0.486 0.000 0.768 40 P CB 1.456 33.398 31.700 0.403 0.000 0.848 41 V N 2.460 122.733 119.914 0.599 0.000 2.418 41 V HA -0.201 3.919 4.120 0.000 0.000 0.258 41 V C 1.003 177.178 176.094 0.134 0.000 1.088 41 V CA 1.541 63.999 62.300 0.264 0.000 1.091 41 V CB -1.277 30.581 31.823 0.059 0.000 0.669 41 V HN 0.273 nan 8.190 nan 0.000 0.461 42 V N 1.278 121.274 119.914 0.136 0.000 2.667 42 V HA 0.685 4.805 4.120 0.000 0.000 0.308 42 V C 0.706 176.852 176.094 0.086 0.000 1.048 42 V CA -0.774 61.577 62.300 0.084 0.000 0.928 42 V CB 1.406 33.270 31.823 0.069 0.000 1.004 42 V HN 0.687 nan 8.190 nan 0.000 0.444 43 R N 2.505 123.039 120.500 0.056 0.000 4.105 43 R HA -0.218 4.122 4.340 0.000 0.000 0.295 43 R C 0.502 176.818 176.300 0.026 0.000 0.241 43 R CA 1.239 57.369 56.100 0.050 0.000 1.000 43 R CB -1.151 29.190 30.300 0.068 0.000 1.090 43 R HN 0.841 nan 8.270 nan 0.000 0.516 44 Q N -0.656 119.155 119.800 0.018 0.000 2.474 44 Q HA 0.420 4.760 4.340 0.000 0.000 0.191 44 Q C 0.706 176.541 176.000 -0.276 0.000 0.700 44 Q CA 0.480 56.246 55.803 -0.062 0.000 0.849 44 Q CB 0.565 29.343 28.738 0.068 0.000 1.232 44 Q HN 0.583 nan 8.270 nan 0.000 0.563 45 H N -1.646 117.465 119.070 0.069 0.000 4.239 45 H HA 0.412 4.968 4.556 0.000 0.000 0.418 45 H C -0.438 174.950 175.328 0.099 0.000 1.397 45 H CA -0.104 55.974 56.048 0.049 0.000 0.937 45 H CB 0.369 30.127 29.762 -0.008 0.000 1.191 45 H HN 0.014 nan 8.280 nan 0.000 0.800 46 V N 0.784 120.845 119.914 0.246 0.000 3.801 46 V HA -0.350 3.770 4.120 0.000 0.000 0.541 46 V C 0.695 176.955 176.094 0.276 0.000 0.682 46 V CA 1.394 63.804 62.300 0.182 0.000 2.105 46 V CB -0.529 31.375 31.823 0.135 0.000 2.499 46 V HN 0.868 nan 8.190 nan 0.000 0.520 47 I N 0.541 121.238 120.570 0.211 0.000 3.485 47 I HA -0.282 3.888 4.170 0.000 0.000 0.303 47 I C 0.273 176.597 176.117 0.344 0.000 3.036 47 I CA 0.907 62.335 61.300 0.213 0.000 1.181 47 I CB -1.045 37.040 38.000 0.141 0.000 2.726 47 I HN 1.767 nan 8.210 nan 0.000 0.649 48 Y N 0.993 121.278 120.300 -0.024 0.000 2.916 48 Y HA -0.102 4.448 4.550 0.000 0.000 0.095 48 Y C 0.592 176.477 175.900 -0.026 0.000 2.013 48 Y CA 0.912 58.979 58.100 -0.055 0.000 1.039 48 Y CB -1.004 37.412 38.460 -0.072 0.000 1.689 48 Y HN 0.550 nan 8.280 nan 0.000 0.322 49 K N 0.893 121.329 120.400 0.059 0.000 2.478 49 K HA 0.395 4.715 4.320 0.000 0.000 0.205 49 K C -0.090 176.526 176.600 0.026 0.000 1.033 49 K CA 0.121 56.436 56.287 0.047 0.000 1.091 49 K CB 0.831 33.349 32.500 0.031 0.000 0.844 49 K HN 0.410 nan 8.250 nan 0.000 0.507 50 E N -0.382 119.829 120.200 0.017 0.000 7.586 50 E HA -0.266 4.084 4.350 0.000 0.000 0.459 50 E C -0.536 176.064 176.600 0.001 0.000 0.356 50 E CA 0.179 56.585 56.400 0.009 0.000 0.644 50 E CB -0.319 29.393 29.700 0.019 0.000 0.967 50 E HN 0.437 nan 8.360 nan 0.000 0.271 51 A N 3.699 126.518 122.820 -0.002 0.000 2.790 51 A HA 0.606 4.926 4.320 0.000 0.000 0.225 51 A C 0.188 177.771 177.584 -0.001 0.000 1.904 51 A CA 0.930 52.965 52.037 -0.003 0.000 0.878 51 A CB 0.292 19.290 19.000 -0.004 0.000 1.774 51 A HN 0.547 nan 8.150 nan 0.000 0.714 52 K N -1.405 118.992 120.400 -0.004 0.000 2.527 52 K HA 0.633 4.953 4.320 0.000 0.000 0.260 52 K C -1.490 175.106 176.600 -0.006 0.000 0.937 52 K CA -0.228 56.057 56.287 -0.003 0.000 0.826 52 K CB 1.283 33.782 32.500 -0.002 0.000 1.359 52 K HN 0.522 nan 8.250 nan 0.000 0.434 53 I N 2.298 122.864 120.570 -0.006 0.000 2.566 53 I HA 0.394 4.564 4.170 0.000 0.000 0.303 53 I C 0.398 176.511 176.117 -0.007 0.000 0.983 53 I CA -1.080 60.216 61.300 -0.008 0.000 1.235 53 I CB 1.602 39.597 38.000 -0.007 0.000 1.386 53 I HN 0.472 nan 8.210 nan 0.000 0.494 54 K N 0.000 120.395 120.400 -0.008 0.000 2.780 54 K HA 0.000 4.320 4.320 0.000 0.000 0.191 54 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 54 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543