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 1rqt_12_B DATA FIRST_RESID 1 DATA SEQUENCE SITKDQIIEA VAAMSVMDVV ELISAMEEKF GVSAAAA 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 S HA 0.000 4.471 4.470 0.002 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 I N 3.650 124.222 120.570 0.004 0.000 2.541 2 I HA 0.117 4.290 4.170 0.005 0.000 0.295 2 I C -0.764 175.355 176.117 0.004 0.000 1.137 2 I CA -0.465 60.838 61.300 0.005 0.000 1.256 2 I CB -1.423 36.581 38.000 0.006 0.000 1.648 2 I HN 0.121 8.333 8.210 0.004 0.000 0.570 3 T N 0.075 114.630 114.554 0.002 0.000 2.918 3 T HA 0.259 4.609 4.350 0.001 0.000 0.283 3 T C 0.425 175.125 174.700 -0.000 0.000 1.001 3 T CA -1.827 60.273 62.100 0.001 0.000 1.041 3 T CB 2.189 71.057 68.868 -0.000 0.000 1.028 3 T HN -0.745 7.444 8.240 0.002 0.052 0.511 4 K N 0.815 121.214 120.400 -0.002 0.000 2.044 4 K HA -0.416 3.901 4.320 -0.004 0.000 0.210 4 K C 2.021 178.619 176.600 -0.004 0.000 1.049 4 K CA 4.490 60.774 56.287 -0.004 0.000 0.927 4 K CB -0.448 32.047 32.500 -0.008 0.000 0.713 4 K HN 0.466 8.715 8.250 -0.003 0.000 0.443 5 D N -2.276 118.122 120.400 -0.003 0.000 2.104 5 D HA -0.250 4.388 4.640 -0.003 0.000 0.194 5 D C 2.308 178.607 176.300 -0.001 0.000 0.994 5 D CA 3.294 57.293 54.000 -0.002 0.000 0.830 5 D CB -0.613 40.185 40.800 -0.002 0.000 0.959 5 D HN 0.024 8.395 8.370 -0.003 -0.003 0.452 6 Q N -3.198 116.602 119.800 -0.000 0.000 2.248 6 Q HA -0.279 4.062 4.340 0.001 0.000 0.208 6 Q C 1.834 177.835 176.000 0.002 0.000 0.984 6 Q CA 2.500 58.303 55.803 0.001 0.000 0.875 6 Q CB -0.195 28.544 28.738 0.002 0.000 0.910 6 Q HN -0.652 7.550 8.270 -0.000 0.068 0.433 7 I N -2.552 118.019 120.570 0.002 0.000 2.500 7 I HA -0.222 3.951 4.170 0.005 0.000 0.252 7 I C 1.603 177.721 176.117 0.002 0.000 1.142 7 I CA 0.865 62.167 61.300 0.003 0.000 1.451 7 I CB -0.613 37.389 38.000 0.003 0.000 1.093 7 I HN -0.502 7.551 8.210 0.001 0.157 0.430 8 I N 0.667 121.237 120.570 -0.000 0.000 2.163 8 I HA -0.531 3.638 4.170 -0.001 0.000 0.243 8 I C 2.503 178.621 176.117 0.000 0.000 1.085 8 I CA 2.984 64.283 61.300 -0.001 0.000 1.347 8 I CB -1.433 36.565 38.000 -0.002 0.000 1.044 8 I HN -0.015 8.071 8.210 -0.001 0.124 0.408 9 E N -1.841 118.360 120.200 0.001 0.000 2.409 9 E HA -0.255 4.096 4.350 0.001 0.000 0.198 9 E C 1.032 177.634 176.600 0.002 0.000 1.024 9 E CA 1.973 58.374 56.400 0.001 0.000 0.861 9 E CB -0.460 29.241 29.700 0.001 0.000 0.788 9 E HN -0.498 7.863 8.360 0.001 0.000 0.521 10 A N -0.670 122.152 122.820 0.003 0.000 1.874 10 A HA -0.107 4.216 4.320 0.004 0.000 0.214 10 A C 2.082 179.669 177.584 0.005 0.000 1.189 10 A CA 2.639 54.678 52.037 0.005 0.000 0.615 10 A CB 0.449 19.453 19.000 0.006 0.000 0.830 10 A HN -0.435 7.582 8.150 0.003 0.134 0.443 11 V N -2.181 117.736 119.914 0.005 0.000 2.913 11 V HA -0.274 3.850 4.120 0.007 0.000 0.260 11 V C -0.028 176.068 176.094 0.004 0.000 1.098 11 V CA 2.881 65.184 62.300 0.005 0.000 1.121 11 V CB -0.010 31.816 31.823 0.005 0.000 0.714 11 V HN -0.441 7.752 8.190 0.004 0.000 0.487 12 A N -3.952 118.870 122.820 0.003 0.000 2.307 12 A HA 0.002 4.323 4.320 0.002 0.000 0.218 12 A C -0.323 177.262 177.584 0.003 0.000 1.228 12 A CA 0.217 52.255 52.037 0.002 0.000 0.857 12 A CB -0.119 18.882 19.000 0.001 0.000 0.897 12 A HN -0.635 7.365 8.150 0.003 0.151 0.495 13 A N -1.441 121.381 122.820 0.003 0.000 2.085 13 A HA 0.091 4.413 4.320 0.003 0.000 0.208 13 A C -0.063 177.523 177.584 0.004 0.000 1.191 13 A CA 0.962 53.001 52.037 0.003 0.000 0.799 13 A CB 0.765 19.767 19.000 0.004 0.000 0.877 13 A HN 0.083 8.029 8.150 0.004 0.207 0.473 14 M N -1.246 118.356 119.600 0.005 0.000 2.494 14 M HA 0.227 4.709 4.480 0.005 0.000 0.300 14 M C -1.096 175.206 176.300 0.004 0.000 1.189 14 M CA -0.934 54.369 55.300 0.005 0.000 0.982 14 M CB 1.642 34.245 32.600 0.006 0.000 1.534 14 M HN -0.566 7.727 8.290 0.005 0.000 0.488 15 S N -0.934 114.769 115.700 0.005 0.000 2.614 15 S HA 0.029 4.501 4.470 0.004 0.000 0.265 15 S C 1.102 175.705 174.600 0.005 0.000 1.303 15 S CA -0.745 57.457 58.200 0.004 0.000 1.000 15 S CB 0.556 63.758 63.200 0.004 0.000 0.935 15 S HN -0.116 8.197 8.310 0.005 0.000 0.551 16 V N 1.912 121.828 119.914 0.004 0.000 2.332 16 V HA -0.417 3.706 4.120 0.005 0.000 0.248 16 V C 1.676 177.773 176.094 0.006 0.000 1.055 16 V CA 3.962 66.265 62.300 0.005 0.000 1.038 16 V CB -0.376 31.449 31.823 0.004 0.000 0.651 16 V HN 0.521 8.714 8.190 0.004 0.000 0.450 17 M N -2.031 117.572 119.600 0.005 0.000 2.080 17 M HA -0.310 4.173 4.480 0.006 0.000 0.260 17 M C 1.889 178.193 176.300 0.007 0.000 1.068 17 M CA 3.546 58.849 55.300 0.006 0.000 1.109 17 M CB -1.623 30.980 32.600 0.005 0.000 1.342 17 M HN -0.062 8.231 8.290 0.004 0.000 0.405 18 D N -2.608 117.796 120.400 0.007 0.000 2.218 18 D HA -0.251 4.394 4.640 0.008 0.000 0.204 18 D C 2.082 178.388 176.300 0.010 0.000 0.976 18 D CA 3.394 57.399 54.000 0.008 0.000 0.853 18 D CB 0.050 40.855 40.800 0.007 0.000 0.939 18 D HN 0.043 8.343 8.370 0.006 0.073 0.481 19 V N -1.016 118.904 119.914 0.010 0.000 2.788 19 V HA -0.203 3.925 4.120 0.013 0.000 0.251 19 V C 1.655 177.757 176.094 0.013 0.000 1.068 19 V CA 2.859 65.166 62.300 0.011 0.000 1.090 19 V CB -0.100 31.728 31.823 0.009 0.000 0.710 19 V HN -0.810 7.230 8.190 0.008 0.155 0.467 20 V N 1.814 121.735 119.914 0.011 0.000 2.358 20 V HA -0.516 3.612 4.120 0.012 0.000 0.246 20 V C 1.881 177.983 176.094 0.014 0.000 1.047 20 V CA 4.939 67.246 62.300 0.011 0.000 1.035 20 V CB -0.566 31.262 31.823 0.009 0.000 0.658 20 V HN 0.417 8.404 8.190 0.009 0.208 0.452 21 E N -0.209 119.999 120.200 0.013 0.000 2.047 21 E HA -0.359 3.999 4.350 0.013 0.000 0.191 21 E C 2.467 179.079 176.600 0.020 0.000 0.987 21 E CA 3.219 59.627 56.400 0.014 0.000 0.799 21 E CB -0.146 29.560 29.700 0.011 0.000 0.752 21 E HN -0.300 8.067 8.360 0.011 0.000 0.449 22 L N 0.238 121.474 121.223 0.021 0.000 1.956 22 L HA -0.408 3.950 4.340 0.030 0.000 0.216 22 L C 1.671 178.565 176.870 0.041 0.000 1.073 22 L CA 3.417 58.275 54.840 0.030 0.000 0.762 22 L CB 0.034 42.109 42.059 0.028 0.000 0.889 22 L HN -0.666 7.575 8.230 0.018 0.000 0.433 23 I N -2.186 118.405 120.570 0.034 0.000 2.151 23 I HA -0.645 3.553 4.170 0.047 0.000 0.243 23 I C 2.176 178.320 176.117 0.045 0.000 1.080 23 I CA 4.336 65.659 61.300 0.038 0.000 1.339 23 I CB -0.367 37.648 38.000 0.024 0.000 1.039 23 I HN 0.040 8.266 8.210 0.026 0.000 0.409 24 S N -0.508 115.213 115.700 0.034 0.000 2.383 24 S HA -0.418 4.070 4.470 0.031 0.000 0.229 24 S C 1.985 176.607 174.600 0.037 0.000 1.030 24 S CA 3.769 61.988 58.200 0.031 0.000 1.002 24 S CB -0.321 62.891 63.200 0.020 0.000 0.829 24 S HN -0.230 7.928 8.310 0.027 0.169 0.467 25 A N 2.077 124.919 122.820 0.038 0.000 1.835 25 A HA -0.382 3.948 4.320 0.017 0.000 0.215 25 A C 1.837 179.455 177.584 0.057 0.000 1.199 25 A CA 3.063 55.120 52.037 0.032 0.000 0.615 25 A CB -0.876 18.139 19.000 0.026 0.000 0.838 25 A HN 0.267 8.225 8.150 0.036 0.213 0.444 26 M N -1.235 118.434 119.600 0.115 0.000 2.106 26 M HA -0.569 4.059 4.480 0.247 0.000 0.259 26 M C 2.517 178.967 176.300 0.250 0.000 1.068 26 M CA 4.208 59.666 55.300 0.263 0.000 1.100 26 M CB -0.255 32.531 32.600 0.310 0.000 1.351 26 M HN -0.245 8.108 8.290 0.105 0.000 0.404 27 E N -1.316 118.969 120.200 0.140 0.000 2.114 27 E HA -0.416 4.003 4.350 0.116 0.000 0.199 27 E C 2.548 179.202 176.600 0.090 0.000 1.008 27 E CA 3.396 59.858 56.400 0.103 0.000 0.810 27 E CB -0.397 29.339 29.700 0.059 0.000 0.739 27 E HN 0.097 8.519 8.360 0.105 0.001 0.456 28 E N -2.289 117.947 120.200 0.059 0.000 2.060 28 E HA -0.261 4.108 4.350 0.030 0.000 0.189 28 E C 1.092 177.694 176.600 0.003 0.000 0.974 28 E CA 1.816 58.231 56.400 0.027 0.000 0.808 28 E CB 0.308 30.013 29.700 0.008 0.000 0.768 28 E HN -0.476 7.816 8.360 0.053 0.100 0.453 29 K N -1.516 118.864 120.400 -0.034 0.000 1.987 29 K HA -0.266 3.968 4.320 -0.144 0.000 0.216 29 K C 2.830 179.322 176.600 -0.181 0.000 1.051 29 K CA 2.543 58.728 56.287 -0.169 0.000 0.942 29 K CB 0.021 32.336 32.500 -0.307 0.000 0.722 29 K HN -0.027 8.108 8.250 -0.010 0.109 0.444 30 F N -2.658 117.292 119.950 -0.000 0.000 2.699 30 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 30 F C 0.660 176.460 175.800 -0.000 0.000 1.154 30 F CA 0.748 58.748 58.000 -0.000 0.000 1.457 30 F CB 0.319 39.319 39.000 -0.000 0.000 1.106 30 F HN -0.164 8.105 8.300 0.116 0.100 0.585 31 G N 0.071 108.953 108.800 0.138 0.000 2.372 31 G HA2 -0.415 3.701 3.960 0.062 0.000 0.297 31 G HA3 -0.415 3.582 3.960 0.062 0.000 0.297 31 G C -0.975 173.979 174.900 0.090 0.000 1.005 31 G CA 0.775 45.926 45.100 0.085 0.000 1.173 31 G HN -0.130 8.091 8.290 0.104 0.131 0.511 32 V N -0.848 119.125 119.914 0.097 0.000 2.384 32 V HA 0.172 4.320 4.120 0.048 0.000 0.257 32 V C -0.833 175.287 176.094 0.043 0.000 0.969 32 V CA -1.288 61.049 62.300 0.062 0.000 0.910 32 V CB 0.258 32.112 31.823 0.051 0.000 1.150 32 V HN -0.234 7.920 8.190 0.117 0.106 0.481 33 S N 6.087 121.809 115.700 0.035 0.000 2.921 33 S HA 0.106 4.592 4.470 0.027 0.000 0.244 33 S C -0.459 174.152 174.600 0.017 0.000 1.291 33 S CA -0.802 57.414 58.200 0.026 0.000 1.010 33 S CB -0.404 62.810 63.200 0.025 0.000 1.255 33 S HN -0.020 8.311 8.310 0.035 0.000 0.492 34 A N 4.707 127.535 122.820 0.013 0.000 2.360 34 A HA -0.261 4.062 4.320 0.005 0.000 0.289 34 A C -0.615 176.974 177.584 0.008 0.000 1.437 34 A CA 0.181 52.222 52.037 0.008 0.000 0.734 34 A CB -1.057 17.947 19.000 0.007 0.000 1.145 34 A HN 0.095 8.252 8.150 0.012 0.000 0.374 35 A N -2.146 120.679 122.820 0.008 0.000 1.616 35 A HA -0.295 4.030 4.320 0.008 0.000 0.208 35 A C -0.585 177.006 177.584 0.012 0.000 1.293 35 A CA 0.137 52.178 52.037 0.008 0.000 0.657 35 A CB -0.660 18.343 19.000 0.005 0.000 1.154 35 A HN 0.142 8.296 8.150 0.007 0.000 0.202 36 A N 0.350 123.180 122.820 0.016 0.000 2.583 36 A HA -0.293 4.038 4.320 0.020 0.000 0.249 36 A C 0.018 177.610 177.584 0.013 0.000 1.035 36 A CA 1.003 53.051 52.037 0.018 0.000 0.777 36 A CB 0.374 19.388 19.000 0.023 0.000 0.942 36 A HN 0.210 8.371 8.150 0.018 0.000 0.516 37 A N 0.000 122.827 122.820 0.012 0.000 2.254 37 A HA 0.000 4.325 4.320 0.008 0.000 0.244 37 A CA 0.000 52.042 52.037 0.009 0.000 0.836 37 A CB 0.000 19.005 19.000 0.008 0.000 0.831 37 A HN 0.000 8.158 8.150 0.013 0.000 0.486