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 1oav_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKKcIAKDYG RcKWGGTPcc RGRGcIcSIM GTNcEcKPRL IMEGLGLA 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 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 K N 0.731 121.132 120.400 0.003 0.000 2.488 2 K HA 0.110 4.433 4.320 0.005 0.000 0.255 2 K C 0.402 177.006 176.600 0.006 0.000 1.036 2 K CA -0.832 55.458 56.287 0.005 0.000 0.990 2 K CB 0.735 33.238 32.500 0.005 0.000 1.304 2 K HN -0.226 8.026 8.250 0.003 0.000 0.505 3 K N -0.640 119.765 120.400 0.008 0.000 3.510 3 K HA -0.312 4.015 4.320 0.011 0.000 0.275 3 K C -2.209 174.399 176.600 0.012 0.000 1.094 3 K CA 0.435 56.728 56.287 0.010 0.000 0.822 3 K CB -1.608 30.898 32.500 0.010 0.000 1.351 3 K HN 0.400 8.655 8.250 0.008 0.000 0.458 4 c N -7.725 110.883 118.600 0.013 0.000 3.266 4 c HA 0.290 4.871 4.570 0.019 0.000 0.369 4 c C -2.122 171.978 174.090 0.016 0.000 1.580 4 c CA -1.764 54.574 56.329 0.015 0.000 1.165 4 c CB 2.759 45.275 42.510 0.010 0.000 1.835 4 c HN -0.145 8.092 8.230 0.012 0.000 0.433 5 I N 1.578 122.159 120.570 0.018 0.000 2.405 5 I HA 0.161 4.343 4.170 0.020 0.000 0.280 5 I C -0.305 175.823 176.117 0.017 0.000 1.027 5 I CA -0.547 60.765 61.300 0.020 0.000 1.161 5 I CB 1.551 39.567 38.000 0.028 0.000 1.300 5 I HN 0.051 8.125 8.210 0.017 0.146 0.463 6 A N 7.488 130.318 122.820 0.016 0.000 2.252 6 A HA -0.056 4.340 4.320 0.009 -0.071 0.207 6 A C -0.938 176.659 177.584 0.021 0.000 1.194 6 A CA 0.681 52.727 52.037 0.014 0.000 0.809 6 A CB 0.015 19.022 19.000 0.012 0.000 0.814 6 A HN 0.406 8.566 8.150 0.016 0.000 0.482 7 K N -0.071 120.346 120.400 0.029 0.000 2.310 7 K HA -0.074 4.270 4.320 0.040 0.000 0.290 7 K C -1.189 175.446 176.600 0.058 0.000 1.077 7 K CA -1.093 55.220 56.287 0.043 0.000 0.922 7 K CB -0.011 32.516 32.500 0.046 0.000 1.057 7 K HN -0.425 7.740 8.250 0.027 0.101 0.479 8 D N 3.802 124.242 120.400 0.066 0.000 2.629 8 D HA -0.336 4.321 4.640 0.028 0.000 0.228 8 D C 0.065 176.476 176.300 0.186 0.000 1.127 8 D CA 2.520 56.573 54.000 0.088 0.000 0.855 8 D CB 0.262 41.135 40.800 0.121 0.000 1.180 8 D HN 0.136 8.541 8.370 0.058 0.000 0.484 9 Y N -3.019 117.291 120.300 0.018 0.000 3.389 9 Y HA -0.462 4.182 4.550 0.026 -0.078 0.213 9 Y C -0.833 175.081 175.900 0.022 0.000 1.272 9 Y CA 1.123 59.236 58.100 0.021 0.000 1.444 9 Y CB -2.317 36.154 38.460 0.017 0.000 1.445 9 Y HN 0.142 8.358 8.280 -0.108 0.000 0.583 10 G N -2.191 106.674 108.800 0.107 0.000 2.356 10 G HA2 0.002 4.018 3.960 0.095 0.000 0.300 10 G HA3 0.002 4.039 3.960 0.060 -0.041 0.300 10 G C -0.786 174.160 174.900 0.077 0.000 1.107 10 G CA -0.738 44.413 45.100 0.084 0.000 0.960 10 G HN -0.579 7.740 8.290 0.048 -0.000 0.418 11 R N 3.953 124.502 120.500 0.081 0.000 2.486 11 R HA -0.356 4.192 4.340 0.080 -0.160 0.304 11 R C -0.164 176.169 176.300 0.055 0.000 0.913 11 R CA 1.536 57.677 56.100 0.068 0.000 1.124 11 R CB -0.911 29.419 30.300 0.050 0.000 0.891 11 R HN 0.280 8.601 8.270 0.085 0.000 0.410 12 c N 2.520 121.159 118.600 0.065 0.000 3.285 12 c HA 0.257 4.859 4.570 0.052 0.000 0.320 12 c C -2.472 171.667 174.090 0.082 0.000 1.411 12 c CA -2.502 53.869 56.329 0.071 0.000 1.429 12 c CB 3.634 46.193 42.510 0.083 0.000 1.812 12 c HN -0.123 8.153 8.230 0.076 0.000 0.454 13 K N 0.090 120.545 120.400 0.093 0.000 2.435 13 K HA 0.411 4.713 4.320 -0.030 0.000 0.251 13 K C 1.064 177.812 176.600 0.248 0.000 0.954 13 K CA -1.543 54.779 56.287 0.058 0.000 0.820 13 K CB 1.552 34.033 32.500 -0.031 0.000 1.292 13 K HN -0.336 7.968 8.250 0.091 0.000 0.436 14 W N 0.434 121.732 121.300 -0.003 0.000 2.611 14 W HA -0.023 4.634 4.660 -0.006 0.000 0.251 14 W C 0.847 177.364 176.519 -0.003 0.000 1.265 14 W CA 1.264 58.607 57.345 -0.005 0.000 1.295 14 W CB -0.718 28.739 29.460 -0.004 0.000 1.129 14 W HN 0.636 8.700 8.180 -0.194 0.000 0.630 15 G N -4.430 104.478 108.800 0.179 0.000 3.441 15 G HA2 0.179 4.203 3.960 0.107 0.000 0.263 15 G HA3 0.179 4.181 3.960 0.070 0.000 0.263 15 G C -0.946 173.991 174.900 0.061 0.000 1.014 15 G CA -0.831 44.328 45.100 0.099 0.000 0.833 15 G HN -0.505 7.787 8.290 0.123 0.072 0.514 16 G N 1.103 109.942 108.800 0.066 0.000 3.387 16 G HA2 0.168 4.147 3.960 0.032 0.000 0.194 16 G HA3 0.168 4.147 3.960 0.032 0.000 0.194 16 G C -1.682 173.247 174.900 0.049 0.000 1.417 16 G CA -0.259 44.866 45.100 0.042 0.000 0.777 16 G HN -0.483 7.674 8.290 0.095 0.190 0.721 17 T N 3.169 117.750 114.554 0.045 0.000 2.771 17 T HA 0.354 4.725 4.350 0.036 0.000 0.291 17 T C -1.212 173.521 174.700 0.054 0.000 0.954 17 T CA -2.589 59.536 62.100 0.041 0.000 1.045 17 T CB 0.209 69.096 68.868 0.032 0.000 0.917 17 T HN -0.247 8.017 8.240 0.040 0.000 0.484 18 P HA 0.188 4.645 4.420 0.061 0.000 0.341 18 P C -0.987 176.330 177.300 0.028 0.000 1.332 18 P CA -0.911 62.214 63.100 0.042 0.000 0.769 18 P CB 1.020 32.735 31.700 0.024 0.000 1.726 19 c N -4.757 113.850 118.600 0.012 0.000 2.493 19 c HA 0.394 5.160 4.570 0.011 -0.189 0.326 19 c C 1.239 175.329 174.090 0.000 0.000 1.200 19 c CA -1.041 55.290 56.329 0.004 0.000 1.739 19 c CB 1.611 44.115 42.510 -0.011 0.000 2.300 19 c HN 0.060 8.293 8.230 0.005 0.000 0.500 20 c N 2.306 120.907 118.600 0.002 0.000 3.529 20 c HA -0.017 4.554 4.570 0.001 0.000 0.288 20 c C 1.808 175.896 174.090 -0.004 0.000 1.353 20 c CA 1.517 57.846 56.329 0.001 0.000 1.705 20 c CB -0.354 42.159 42.510 0.005 0.000 2.156 20 c HN 0.438 8.533 8.230 0.005 0.137 0.555 21 R N -0.274 120.224 120.500 -0.003 0.000 2.228 21 R HA -0.335 4.003 4.340 -0.004 0.000 0.259 21 R C 0.399 176.691 176.300 -0.013 0.000 1.183 21 R CA 2.161 58.258 56.100 -0.006 0.000 1.002 21 R CB -0.216 30.082 30.300 -0.004 0.000 0.879 21 R HN 0.088 8.359 8.270 0.001 0.000 0.467 22 G N -3.954 104.835 108.800 -0.018 0.000 2.188 22 G HA2 -0.244 3.701 3.960 -0.024 0.000 0.112 22 G HA3 -0.244 3.702 3.960 -0.024 0.000 0.112 22 G C -0.836 174.042 174.900 -0.037 0.000 1.048 22 G CA -0.362 44.723 45.100 -0.025 0.000 0.720 22 G HN 0.080 8.314 8.290 -0.016 0.046 0.487 23 R N -1.190 119.286 120.500 -0.040 0.000 2.577 23 R HA 0.370 4.733 4.340 -0.072 -0.067 0.269 23 R C -0.325 175.936 176.300 -0.064 0.000 1.084 23 R CA -1.618 54.444 56.100 -0.062 0.000 1.163 23 R CB 0.109 30.367 30.300 -0.069 0.000 1.100 23 R HN -0.541 7.711 8.270 -0.030 0.000 0.547 24 G N -1.542 107.208 108.800 -0.083 0.000 2.437 24 G HA2 0.167 4.077 3.960 -0.084 0.000 0.315 24 G HA3 0.167 4.069 3.960 -0.097 0.000 0.315 24 G C -1.602 173.258 174.900 -0.066 0.000 1.210 24 G CA -1.005 44.044 45.100 -0.086 0.000 0.943 24 G HN 0.014 8.243 8.290 -0.102 0.000 0.471 25 c N 7.563 126.142 118.600 -0.034 0.000 2.669 25 c HA -0.045 4.684 4.570 0.080 -0.111 0.380 25 c C -0.412 173.765 174.090 0.145 0.000 1.145 25 c CA 0.446 56.826 56.329 0.086 0.000 1.349 25 c CB -2.549 40.082 42.510 0.201 0.000 1.941 25 c HN 0.699 8.896 8.230 -0.056 0.000 0.559 26 I N 6.829 127.464 120.570 0.108 0.000 2.365 26 I HA 0.193 4.446 4.170 0.138 0.000 0.291 26 I C -1.083 175.191 176.117 0.262 0.000 1.004 26 I CA -0.237 61.152 61.300 0.148 0.000 1.311 26 I CB 2.641 40.665 38.000 0.040 0.000 1.401 26 I HN 0.152 8.375 8.210 0.042 0.012 0.491 27 c N 6.624 125.459 118.600 0.392 0.000 2.651 27 c HA 0.335 5.172 4.570 0.171 -0.164 0.416 27 c C -0.130 174.058 174.090 0.164 0.000 1.818 27 c CA -1.838 54.641 56.329 0.250 0.000 1.790 27 c CB 1.958 44.577 42.510 0.181 0.000 2.048 27 c HN 0.438 8.978 8.230 0.516 0.000 0.470 28 S N 0.905 116.660 115.700 0.093 0.000 2.768 28 S HA 0.148 4.666 4.470 0.079 0.000 0.246 28 S C 0.676 175.321 174.600 0.075 0.000 1.006 28 S CA 0.025 58.268 58.200 0.072 0.000 1.075 28 S CB 0.157 63.381 63.200 0.039 0.000 0.786 28 S HN 0.015 8.355 8.310 0.050 0.000 0.468 29 I N -1.291 119.353 120.570 0.123 0.000 5.931 29 I HA -0.373 3.914 4.170 0.195 0.000 0.199 29 I C -0.578 175.584 176.117 0.075 0.000 1.808 29 I CA 1.600 62.975 61.300 0.125 0.000 2.065 29 I CB -0.651 37.404 38.000 0.091 0.000 3.387 29 I HN -0.071 8.125 8.210 0.175 0.119 0.216 30 M N -1.257 118.363 119.600 0.034 0.000 2.249 30 M HA 0.041 4.527 4.480 0.010 0.000 0.318 30 M C -0.212 176.054 176.300 -0.056 0.000 0.930 30 M CA 0.594 55.892 55.300 -0.002 0.000 1.080 30 M CB 1.322 33.920 32.600 -0.004 0.000 1.797 30 M HN -0.262 7.985 8.290 0.030 0.061 0.619 31 G N -1.138 107.590 108.800 -0.119 0.000 2.138 31 G HA2 -0.179 3.523 3.960 -0.430 0.000 0.193 31 G HA3 -0.179 3.666 3.960 -0.192 0.000 0.193 31 G C -1.171 173.604 174.900 -0.208 0.000 0.998 31 G CA -0.256 44.699 45.100 -0.243 0.000 0.668 31 G HN 0.049 8.284 8.290 -0.091 0.000 0.516 32 T N -3.423 111.047 114.554 -0.139 0.000 2.883 32 T HA 0.181 4.458 4.350 -0.121 0.000 0.301 32 T C -1.554 173.112 174.700 -0.056 0.000 1.158 32 T CA -1.685 60.357 62.100 -0.097 0.000 1.007 32 T CB 2.014 70.846 68.868 -0.060 0.000 1.186 32 T HN -0.755 7.423 8.240 -0.104 0.000 0.499 33 N N -2.099 116.579 118.700 -0.036 0.000 2.783 33 N HA -0.445 4.301 4.740 0.010 0.000 0.247 33 N C -1.359 174.167 175.510 0.027 0.000 1.089 33 N CA 1.029 54.082 53.050 0.005 0.000 0.690 33 N CB -0.216 38.285 38.487 0.022 0.000 0.991 33 N HN 0.385 8.738 8.380 -0.046 0.000 0.552 34 c N -1.249 117.349 118.600 -0.004 0.000 2.601 34 c HA 0.026 4.796 4.570 0.109 -0.134 0.409 34 c C -0.526 173.618 174.090 0.090 0.000 1.293 34 c CA 0.052 56.411 56.329 0.049 0.000 2.101 34 c CB 0.221 42.705 42.510 -0.044 0.000 2.639 34 c HN 0.106 8.309 8.230 -0.046 0.000 0.592 35 E N 1.522 121.797 120.200 0.125 0.000 2.390 35 E HA 0.219 4.701 4.350 0.096 -0.075 0.280 35 E C -2.088 174.539 176.600 0.046 0.000 0.992 35 E CA -1.172 55.289 56.400 0.101 0.000 0.790 35 E CB 5.542 35.334 29.700 0.153 0.000 1.248 35 E HN 0.141 8.597 8.360 0.160 0.000 0.447 36 c N 2.525 121.131 118.600 0.010 0.000 2.256 36 c HA 0.086 4.794 4.570 -0.038 -0.160 0.333 36 c C -0.751 173.219 174.090 -0.199 0.000 1.183 36 c CA 0.192 56.490 56.329 -0.052 0.000 1.692 36 c CB -1.108 41.393 42.510 -0.014 0.000 2.274 36 c HN 0.481 8.603 8.230 0.040 0.132 0.509 37 K N 5.301 125.525 120.400 -0.292 0.000 2.095 37 K HA 0.444 4.246 4.320 -0.863 0.000 0.252 37 K C -2.245 174.189 176.600 -0.278 0.000 0.977 37 K CA -2.717 53.251 56.287 -0.531 0.000 0.900 37 K CB 1.118 33.285 32.500 -0.554 0.000 1.060 37 K HN -0.293 7.839 8.250 -0.197 0.000 0.449 38 P HA -0.084 4.284 4.420 -0.087 0.000 0.256 38 P C -1.332 175.917 177.300 -0.086 0.000 1.688 38 P CA -0.264 62.770 63.100 -0.109 0.000 1.162 38 P CB -1.130 30.538 31.700 -0.054 0.000 1.870 39 R N 1.172 121.621 120.500 -0.085 0.000 2.176 39 R HA -0.449 3.849 4.340 -0.071 0.000 0.280 39 R C -1.943 174.324 176.300 -0.055 0.000 1.067 39 R CA 0.843 56.904 56.100 -0.065 0.000 1.019 39 R CB -0.617 29.655 30.300 -0.046 0.000 2.754 39 R HN -0.059 8.129 8.270 -0.092 0.026 0.519 40 L N 4.081 125.270 121.223 -0.058 0.000 2.376 40 L HA 0.204 4.529 4.340 -0.026 0.000 0.275 40 L C -0.939 175.913 176.870 -0.029 0.000 0.987 40 L CA -0.452 54.366 54.840 -0.036 0.000 0.828 40 L CB 1.571 43.609 42.059 -0.035 0.000 1.249 40 L HN 0.107 8.296 8.230 -0.069 0.000 0.409 41 I N 3.871 124.429 120.570 -0.020 0.000 2.787 41 I HA 0.179 4.338 4.170 -0.019 0.000 0.275 41 I C -0.745 175.366 176.117 -0.010 0.000 1.371 41 I CA 0.387 61.676 61.300 -0.018 0.000 0.949 41 I CB 0.998 38.983 38.000 -0.024 0.000 1.407 41 I HN 0.235 8.435 8.210 -0.016 0.000 0.557 42 M N 5.227 124.825 119.600 -0.004 0.000 2.036 42 M HA 0.288 4.767 4.480 -0.002 0.000 0.337 42 M C -0.457 175.844 176.300 0.001 0.000 1.012 42 M CA -0.263 55.036 55.300 -0.000 0.000 0.962 42 M CB 0.145 32.748 32.600 0.005 0.000 1.423 42 M HN -0.169 8.120 8.290 -0.003 0.000 0.405 43 E N 4.127 124.326 120.200 -0.002 0.000 3.466 43 E HA 0.238 4.588 4.350 0.001 0.000 0.265 43 E C -0.364 176.236 176.600 0.001 0.000 1.291 43 E CA -0.437 55.963 56.400 -0.001 0.000 1.226 43 E CB 1.272 30.970 29.700 -0.003 0.000 1.404 43 E HN 0.340 8.698 8.360 -0.003 0.000 0.697 44 G N -2.331 106.469 108.800 0.001 0.000 3.758 44 G HA2 -0.142 3.818 3.960 0.001 0.000 0.206 44 G HA3 -0.142 3.820 3.960 0.003 0.000 0.206 44 G C -0.239 174.662 174.900 0.002 0.000 0.946 44 G CA 0.339 45.440 45.100 0.002 0.000 0.885 44 G HN 0.149 8.439 8.290 0.000 0.000 0.392 45 L N 0.361 121.585 121.223 0.003 0.000 2.129 45 L HA -0.189 4.153 4.340 0.003 0.000 0.212 45 L C 0.829 177.700 176.870 0.002 0.000 1.087 45 L CA 2.747 57.589 54.840 0.003 0.000 0.757 45 L CB -0.781 41.280 42.059 0.004 0.000 0.896 45 L HN -0.178 8.054 8.230 0.003 0.000 0.434 46 G N -1.976 106.825 108.800 0.001 0.000 2.656 46 G HA2 -0.163 3.797 3.960 0.000 0.000 0.211 46 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.211 46 G C 0.512 175.412 174.900 -0.001 0.000 1.137 46 G CA 0.833 45.933 45.100 -0.000 0.000 0.802 46 G HN -0.106 8.158 8.290 0.000 0.027 0.527 47 L N 0.924 122.147 121.223 -0.001 0.000 1.973 47 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 47 L C 1.036 177.906 176.870 0.000 0.000 1.073 47 L CA 1.036 55.876 54.840 -0.001 0.000 0.746 47 L CB 0.305 42.363 42.059 -0.001 0.000 0.891 47 L HN -0.519 7.608 8.230 -0.000 0.103 0.433 48 A N 0.000 122.820 122.820 0.001 0.000 2.254 48 A HA 0.000 4.321 4.320 0.001 0.000 0.244 48 A CA 0.000 52.038 52.037 0.001 0.000 0.836 48 A CB 0.000 19.001 19.000 0.002 0.000 0.831 48 A HN 0.000 8.151 8.150 0.001 0.000 0.486