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 2nr5_1_G DATA FIRST_RESID 3 DATA SEQUENCE TKKERIAIQR SXAEEALGKL KAIRQLCGAE XXXXSSDXQE VEIWTNRIKE DATA SEQUENCE LEDWLWGESP IA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.006 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 4 K N 1.685 122.089 120.400 0.006 0.000 2.097 4 K HA -0.037 4.284 4.320 0.000 0.000 0.206 4 K C 2.092 178.697 176.600 0.008 0.000 1.049 4 K CA 1.433 57.725 56.287 0.007 0.000 0.933 4 K CB -0.082 32.422 32.500 0.005 0.000 0.717 4 K HN 0.482 nan 8.250 nan 0.000 0.442 5 K N 1.366 121.770 120.400 0.006 0.000 2.057 5 K HA -0.224 4.096 4.320 0.000 0.000 0.207 5 K C 1.948 178.553 176.600 0.008 0.000 1.049 5 K CA 2.029 58.319 56.287 0.005 0.000 0.931 5 K CB -0.094 32.407 32.500 0.002 0.000 0.714 5 K HN 0.426 nan 8.250 nan 0.000 0.440 6 E N 0.547 120.751 120.200 0.008 0.000 2.107 6 E HA -0.202 4.148 4.350 0.000 0.000 0.191 6 E C 2.211 178.820 176.600 0.014 0.000 0.982 6 E CA 0.434 56.839 56.400 0.009 0.000 0.809 6 E CB -0.336 29.368 29.700 0.007 0.000 0.756 6 E HN 0.193 nan 8.360 nan 0.000 0.459 7 R N 1.227 121.736 120.500 0.015 0.000 2.096 7 R HA -0.100 4.240 4.340 0.000 0.000 0.235 7 R C 2.277 178.593 176.300 0.026 0.000 1.127 7 R CA 1.441 57.553 56.100 0.020 0.000 0.968 7 R CB -0.323 29.987 30.300 0.017 0.000 0.861 7 R HN 0.329 nan 8.270 nan 0.000 0.440 8 I N 1.062 121.647 120.570 0.024 0.000 2.286 8 I HA -0.219 3.951 4.170 0.000 0.000 0.248 8 I C 2.594 178.738 176.117 0.045 0.000 1.115 8 I CA 1.218 62.538 61.300 0.032 0.000 1.392 8 I CB -0.431 37.583 38.000 0.024 0.000 1.065 8 I HN 0.275 nan 8.210 nan 0.000 0.418 9 A N 1.061 123.901 122.820 0.032 0.000 1.898 9 A HA -0.149 4.171 4.320 0.000 0.000 0.216 9 A C 2.254 179.865 177.584 0.044 0.000 1.181 9 A CA 1.329 53.385 52.037 0.031 0.000 0.620 9 A CB -0.689 18.318 19.000 0.012 0.000 0.819 9 A HN 0.350 nan 8.150 nan 0.000 0.442 10 I N -0.460 120.133 120.570 0.038 0.000 2.226 10 I HA -0.312 3.858 4.170 0.000 0.000 0.245 10 I C 2.771 178.923 176.117 0.059 0.000 1.100 10 I CA 1.457 62.782 61.300 0.042 0.000 1.374 10 I CB -0.348 37.670 38.000 0.031 0.000 1.057 10 I HN 0.425 nan 8.210 nan 0.000 0.413 11 Q N 0.271 120.109 119.800 0.063 0.000 2.124 11 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 11 Q C 2.375 178.448 176.000 0.123 0.000 0.977 11 Q CA 1.337 57.185 55.803 0.077 0.000 0.850 11 Q CB -0.122 28.654 28.738 0.063 0.000 0.901 11 Q HN 0.483 nan 8.270 nan 0.000 0.429 12 R N 0.803 121.398 120.500 0.158 0.000 2.075 12 R HA -0.056 4.284 4.340 0.000 0.000 0.232 12 R C 1.754 178.202 176.300 0.247 0.000 1.126 12 R CA 0.883 57.155 56.100 0.287 0.000 0.963 12 R CB -0.319 30.126 30.300 0.241 0.000 0.858 12 R HN 0.192 nan 8.270 nan 0.000 0.435 16 E N 1.262 121.620 120.200 0.264 0.000 2.118 16 E HA -0.190 4.160 4.350 0.000 0.000 0.195 16 E C 1.506 178.188 176.600 0.136 0.000 0.992 16 E CA 1.599 58.144 56.400 0.242 0.000 0.804 16 E CB -0.140 29.677 29.700 0.197 0.000 0.741 16 E HN 0.815 nan 8.360 nan 0.000 0.458 17 E N 0.571 120.831 120.200 0.101 0.000 2.107 17 E HA -0.074 4.277 4.350 0.000 0.000 0.191 17 E C 2.078 178.710 176.600 0.053 0.000 0.982 17 E CA 0.783 57.221 56.400 0.065 0.000 0.809 17 E CB -0.060 29.671 29.700 0.052 0.000 0.756 17 E HN 0.169 nan 8.360 nan 0.000 0.459 18 A N 1.490 124.344 122.820 0.057 0.000 1.902 18 A HA -0.138 4.183 4.320 0.000 0.000 0.217 18 A C 2.217 179.826 177.584 0.043 0.000 1.181 18 A CA 0.953 53.015 52.037 0.041 0.000 0.623 18 A CB -0.612 18.410 19.000 0.037 0.000 0.818 18 A HN 0.113 nan 8.150 nan 0.000 0.443 19 L N -0.694 120.565 121.223 0.061 0.000 2.046 19 L HA -0.131 4.209 4.340 0.000 0.000 0.208 19 L C 2.855 179.759 176.870 0.058 0.000 1.077 19 L CA 1.078 55.960 54.840 0.069 0.000 0.747 19 L CB -0.826 41.301 42.059 0.113 0.000 0.896 19 L HN 0.501 nan 8.230 nan 0.000 0.432 20 G N 0.028 108.863 108.800 0.057 0.000 2.440 20 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 20 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 20 G C 1.642 176.544 174.900 0.003 0.000 1.154 20 G CA 1.084 46.203 45.100 0.032 0.000 0.767 20 G HN 0.187 nan 8.290 nan 0.000 0.552 21 K N 0.445 120.847 120.400 0.002 0.000 2.057 21 K HA 0.108 4.428 4.320 0.000 0.000 0.206 21 K C 2.481 179.049 176.600 -0.053 0.000 1.050 21 K CA 0.852 57.125 56.287 -0.023 0.000 0.935 21 K CB -0.583 31.911 32.500 -0.010 0.000 0.715 21 K HN 0.362 nan 8.250 nan 0.000 0.439 22 L N 0.399 121.607 121.223 -0.026 0.000 2.046 22 L HA -0.193 4.147 4.340 0.000 0.000 0.208 22 L C 2.288 179.097 176.870 -0.101 0.000 1.077 22 L CA 1.606 56.422 54.840 -0.040 0.000 0.747 22 L CB -0.386 41.711 42.059 0.063 0.000 0.896 22 L HN 0.158 nan 8.230 nan 0.000 0.432 23 K N 0.017 120.391 120.400 -0.042 0.000 2.147 23 K HA -0.126 4.194 4.320 0.000 0.000 0.205 23 K C 2.231 178.770 176.600 -0.103 0.000 1.049 23 K CA 1.211 57.469 56.287 -0.049 0.000 0.936 23 K CB -0.255 32.246 32.500 0.002 0.000 0.722 23 K HN 0.290 nan 8.250 nan 0.000 0.446 24 A N 1.502 124.261 122.820 -0.102 0.000 1.902 24 A HA -0.156 4.164 4.320 0.000 0.000 0.217 24 A C 2.104 179.575 177.584 -0.189 0.000 1.181 24 A CA 1.291 53.261 52.037 -0.113 0.000 0.623 24 A CB -0.573 18.378 19.000 -0.081 0.000 0.818 24 A HN 0.173 nan 8.150 nan 0.000 0.443 25 I N -0.870 119.527 120.570 -0.288 0.000 2.179 25 I HA -0.271 3.899 4.170 0.000 0.000 0.242 25 I C 2.674 178.428 176.117 -0.605 0.000 1.088 25 I CA 1.746 62.762 61.300 -0.473 0.000 1.357 25 I CB -0.360 37.206 38.000 -0.724 0.000 1.051 25 I HN 0.399 nan 8.210 nan 0.000 0.409 26 R N 0.876 121.020 120.500 -0.593 0.000 2.139 26 R HA -0.217 4.123 4.340 0.000 0.000 0.243 26 R C 2.144 178.312 176.300 -0.220 0.000 1.145 26 R CA 1.414 57.251 56.100 -0.439 0.000 0.976 26 R CB -0.084 30.113 30.300 -0.172 0.000 0.866 26 R HN 0.378 nan 8.270 nan 0.000 0.449 27 Q N 0.258 119.957 119.800 -0.169 0.000 2.369 27 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 27 Q C 1.799 177.743 176.000 -0.093 0.000 0.963 27 Q CA 0.786 56.530 55.803 -0.098 0.000 0.894 27 Q CB 0.199 28.892 28.738 -0.074 0.000 0.965 27 Q HN 0.475 nan 8.270 nan 0.000 0.475 28 L N -0.388 120.755 121.223 -0.133 0.000 2.592 28 L HA 0.079 4.419 4.340 0.000 0.000 0.227 28 L C 0.572 177.400 176.870 -0.070 0.000 1.127 28 L CA -0.418 54.364 54.840 -0.097 0.000 0.884 28 L CB 0.120 42.114 42.059 -0.109 0.000 1.065 28 L HN 0.019 nan 8.230 nan 0.000 0.457 29 C N 1.530 120.787 119.300 -0.071 0.000 2.633 29 C HA 0.309 4.770 4.460 0.000 0.000 0.415 29 C C 1.770 176.765 174.990 0.008 0.000 1.393 29 C CA 0.498 59.514 59.018 -0.003 0.000 1.700 29 C CB -0.610 27.156 27.740 0.044 0.000 2.541 29 C HN 0.836 nan 8.230 nan 0.000 0.603 30 G N 2.532 111.344 108.800 0.020 0.000 2.148 30 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 30 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 30 G C 0.959 175.862 174.900 0.005 0.000 0.981 30 G CA 0.492 45.602 45.100 0.016 0.000 0.670 30 G HN 1.224 nan 8.290 nan 0.000 0.528 31 A N 0.049 122.867 122.820 -0.003 0.000 1.933 31 A HA 0.185 4.505 4.320 0.000 0.000 0.218 31 A C 1.722 179.304 177.584 -0.003 0.000 1.175 31 A CA 2.027 54.059 52.037 -0.008 0.000 0.628 31 A CB -0.265 18.725 19.000 -0.016 0.000 0.814 31 A HN 1.015 nan 8.150 nan 0.000 0.444 38 S N 1.721 117.433 115.700 0.021 0.000 2.387 38 S HA 0.139 4.609 4.470 0.000 0.000 0.226 38 S C 0.677 175.300 174.600 0.038 0.000 1.026 38 S CA 0.787 59.002 58.200 0.025 0.000 0.972 38 S CB -0.881 62.333 63.200 0.023 0.000 0.814 38 S HN 0.634 nan 8.310 nan 0.000 0.477 42 E N 0.583 120.824 120.200 0.068 0.000 2.058 42 E HA -0.150 4.200 4.350 0.000 0.000 0.194 42 E C 1.869 178.602 176.600 0.221 0.000 0.997 42 E CA 1.851 58.331 56.400 0.132 0.000 0.801 42 E CB 0.171 29.984 29.700 0.189 0.000 0.746 42 E HN 0.227 nan 8.360 nan 0.000 0.450 43 V N 1.401 121.421 119.914 0.176 0.000 2.343 43 V HA -0.281 3.839 4.120 0.000 0.000 0.247 43 V C 2.385 178.572 176.094 0.155 0.000 1.051 43 V CA 2.137 64.545 62.300 0.179 0.000 1.036 43 V CB -0.501 31.384 31.823 0.103 0.000 0.654 43 V HN 0.323 nan 8.190 nan 0.000 0.451 44 E N -0.029 120.226 120.200 0.091 0.000 2.077 44 E HA -0.225 4.125 4.350 0.000 0.000 0.193 44 E C 2.205 178.830 176.600 0.042 0.000 0.989 44 E CA 1.621 58.057 56.400 0.060 0.000 0.800 44 E CB -0.162 29.557 29.700 0.032 0.000 0.746 44 E HN 0.615 nan 8.360 nan 0.000 0.452 45 I N -0.280 120.291 120.570 0.003 0.000 2.179 45 I HA -0.267 3.903 4.170 0.000 0.000 0.242 45 I C 2.020 178.070 176.117 -0.111 0.000 1.088 45 I CA 1.353 62.590 61.300 -0.104 0.000 1.357 45 I CB -0.353 37.518 38.000 -0.215 0.000 1.051 45 I HN 0.301 nan 8.210 nan 0.000 0.409 46 W N 0.795 122.093 121.300 -0.003 0.000 2.355 46 W HA -0.207 4.453 4.660 0.000 0.000 0.309 46 W C 2.809 179.329 176.519 0.002 0.000 1.206 46 W CA 1.488 58.831 57.345 -0.003 0.000 1.284 46 W CB -0.961 28.499 29.460 -0.001 0.000 1.145 46 W HN 0.004 nan 8.180 nan 0.000 0.502 47 T N 0.652 115.348 114.554 0.235 0.000 2.624 47 T HA -0.269 4.081 4.350 0.000 0.000 0.268 47 T C 1.433 176.193 174.700 0.099 0.000 1.041 47 T CA 1.888 64.074 62.100 0.142 0.000 1.159 47 T CB -0.585 68.343 68.868 0.100 0.000 0.863 47 T HN 0.090 nan 8.240 nan 0.000 0.434 48 N N 0.712 119.449 118.700 0.063 0.000 2.106 48 N HA -0.016 4.724 4.740 0.000 0.000 0.188 48 N C 2.078 177.599 175.510 0.018 0.000 1.029 48 N CA 0.798 53.865 53.050 0.029 0.000 0.848 48 N CB -0.261 38.225 38.487 -0.001 0.000 1.007 48 N HN 0.233 nan 8.380 nan 0.000 0.423 49 R N 0.967 121.465 120.500 -0.004 0.000 2.083 49 R HA -0.016 4.324 4.340 0.000 0.000 0.237 49 R C 2.326 178.650 176.300 0.039 0.000 1.137 49 R CA 0.708 56.796 56.100 -0.020 0.000 0.951 49 R CB -1.071 29.174 30.300 -0.091 0.000 0.851 49 R HN 0.361 nan 8.270 nan 0.000 0.434 50 I N 0.935 121.568 120.570 0.105 0.000 2.179 50 I HA -0.273 3.898 4.170 0.000 0.000 0.242 50 I C 2.486 178.650 176.117 0.078 0.000 1.088 50 I CA 1.299 62.664 61.300 0.108 0.000 1.357 50 I CB -0.282 37.805 38.000 0.144 0.000 1.051 50 I HN 0.036 nan 8.210 nan 0.000 0.409 51 K N 1.488 121.935 120.400 0.078 0.000 2.097 51 K HA -0.191 4.130 4.320 0.000 0.000 0.206 51 K C 1.824 178.464 176.600 0.066 0.000 1.049 51 K CA 1.611 57.944 56.287 0.077 0.000 0.933 51 K CB -0.182 32.361 32.500 0.072 0.000 0.717 51 K HN 0.317 nan 8.250 nan 0.000 0.442 52 E N -0.122 120.106 120.200 0.047 0.000 2.058 52 E HA -0.201 4.149 4.350 0.000 0.000 0.194 52 E C 1.866 178.498 176.600 0.054 0.000 0.997 52 E CA 1.381 57.805 56.400 0.041 0.000 0.801 52 E CB -0.243 29.460 29.700 0.005 0.000 0.746 52 E HN 0.189 nan 8.360 nan 0.000 0.450 53 L N 1.555 122.792 121.223 0.024 0.000 2.046 53 L HA -0.182 4.158 4.340 0.000 0.000 0.208 53 L C 1.979 178.854 176.870 0.008 0.000 1.077 53 L CA 1.809 56.663 54.840 0.023 0.000 0.747 53 L CB -0.249 41.800 42.059 -0.017 0.000 0.896 53 L HN 0.073 nan 8.230 nan 0.000 0.432 54 E N -0.502 119.679 120.200 -0.032 0.000 2.058 54 E HA -0.242 4.108 4.350 0.000 0.000 0.194 54 E C 1.807 178.332 176.600 -0.125 0.000 0.997 54 E CA 1.518 57.831 56.400 -0.145 0.000 0.801 54 E CB -0.138 29.621 29.700 0.098 0.000 0.746 54 E HN 0.559 nan 8.360 nan 0.000 0.450 55 D N -0.174 120.258 120.400 0.054 0.000 2.149 55 D HA -0.176 4.464 4.640 0.000 0.000 0.198 55 D C 1.420 177.766 176.300 0.077 0.000 0.990 55 D CA 0.770 54.829 54.000 0.097 0.000 0.839 55 D CB -0.426 40.436 40.800 0.103 0.000 0.948 55 D HN 0.293 nan 8.370 nan 0.000 0.460 56 W N 1.292 122.531 121.300 -0.102 0.000 2.378 56 W HA -0.095 4.565 4.660 0.000 0.000 0.313 56 W C 2.071 178.490 176.519 -0.167 0.000 1.197 56 W CA 1.090 58.372 57.345 -0.106 0.000 1.304 56 W CB -0.542 28.854 29.460 -0.106 0.000 1.148 56 W HN -0.089 nan 8.180 nan 0.000 0.494 57 L N -0.809 120.283 121.223 -0.219 0.000 2.013 57 L HA -0.240 4.100 4.340 0.000 0.000 0.212 57 L C 2.135 178.704 176.870 -0.502 0.000 1.073 57 L CA 2.107 56.560 54.840 -0.644 0.000 0.753 57 L CB -1.010 40.377 42.059 -1.119 0.000 0.890 57 L HN 0.122 nan 8.230 nan 0.000 0.432 58 W N -2.009 119.241 121.300 -0.084 0.000 3.197 58 W HA 0.179 4.839 4.660 0.000 0.000 0.274 58 W C 1.986 178.445 176.519 -0.099 0.000 1.297 58 W CA 0.082 57.380 57.345 -0.078 0.000 1.662 58 W CB 0.006 29.450 29.460 -0.026 0.000 1.106 58 W HN 0.063 nan 8.180 nan 0.000 0.663 59 G N -0.222 108.598 108.800 0.033 0.000 2.780 59 G HA2 -0.026 3.935 3.960 0.000 0.000 0.198 59 G HA3 -0.026 3.935 3.960 0.000 0.000 0.198 59 G C 1.128 175.959 174.900 -0.116 0.000 1.067 59 G CA 0.568 45.663 45.100 -0.009 0.000 0.765 59 G HN 0.122 nan 8.290 nan 0.000 0.581 60 E N 0.638 120.661 120.200 -0.294 0.000 2.414 60 E HA 0.151 4.501 4.350 0.000 0.000 0.208 60 E C 1.491 177.747 176.600 -0.574 0.000 0.820 60 E CA 0.524 56.711 56.400 -0.355 0.000 1.143 60 E CB 0.184 29.730 29.700 -0.257 0.000 1.150 60 E HN 0.292 nan 8.360 nan 0.000 0.540 61 S N 0.431 115.495 115.700 -1.059 0.000 2.596 61 S HA 0.176 4.646 4.470 0.000 0.000 0.260 61 S C -1.586 172.716 174.600 -0.496 0.000 1.336 61 S CA -0.580 56.905 58.200 -1.192 0.000 0.993 61 S CB 0.562 62.733 63.200 -1.715 0.000 0.923 61 S HN -0.046 nan 8.310 nan 0.000 0.567 62 P HA 0.034 nan 4.420 nan 0.000 0.228 62 P C 0.965 178.200 177.300 -0.108 0.000 1.151 62 P CA 0.795 63.809 63.100 -0.143 0.000 0.770 62 P CB -0.300 31.364 31.700 -0.060 0.000 0.786 63 I N -5.985 114.505 120.570 -0.134 0.000 3.928 63 I HA 0.430 4.600 4.170 0.000 0.000 0.335 63 I C 0.797 176.928 176.117 0.022 0.000 1.325 63 I CA -0.666 60.616 61.300 -0.030 0.000 1.107 63 I CB -0.258 37.759 38.000 0.028 0.000 1.014 63 I HN -0.266 nan 8.210 nan 0.000 0.400 64 A N 0.000 122.789 122.820 -0.052 0.000 0.000 64 A HA 0.000 4.320 4.320 0.000 0.000 0.000 64 A CA 0.000 52.043 52.037 0.009 0.000 0.000 64 A CB 0.000 18.950 19.000 -0.083 0.000 0.000 64 A HN 0.000 nan 8.150 nan 0.000 0.000