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 2qbc_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 3.236 123.648 120.400 0.019 0.000 2.237 2 K HA 0.491 4.811 4.320 0.000 0.000 0.270 2 K C 0.271 176.879 176.600 0.013 0.000 1.015 2 K CA -0.205 56.092 56.287 0.017 0.000 0.949 2 K CB 1.252 33.765 32.500 0.021 0.000 0.976 2 K HN 0.594 nan 8.250 nan 0.000 0.472 3 V N 1.115 121.035 119.914 0.010 0.000 2.543 3 V HA 0.259 4.379 4.120 0.000 0.000 0.232 3 V C 0.516 176.614 176.094 0.006 0.000 1.087 3 V CA -0.124 62.180 62.300 0.008 0.000 1.113 3 V CB -1.006 30.821 31.823 0.006 0.000 0.779 3 V HN 1.034 nan 8.190 nan 0.000 0.495 4 R N -0.365 120.138 120.500 0.005 0.000 3.538 4 R HA -0.205 4.135 4.340 0.000 0.000 0.602 4 R C 0.753 177.054 176.300 0.002 0.000 0.241 4 R CA 0.711 56.813 56.100 0.003 0.000 1.856 4 R CB -1.381 28.921 30.300 0.003 0.000 0.926 4 R HN 0.866 nan 8.270 nan 0.000 0.600 5 A N 0.173 122.994 122.820 0.001 0.000 2.229 5 A HA 0.191 4.511 4.320 0.000 0.000 0.211 5 A C 0.254 177.838 177.584 -0.001 0.000 1.193 5 A CA 0.530 52.567 52.037 0.000 0.000 0.879 5 A CB 0.569 19.570 19.000 0.000 0.000 0.911 5 A HN 0.377 nan 8.150 nan 0.000 0.492 6 S N 0.235 115.934 115.700 -0.002 0.000 2.078 6 S HA 0.257 4.727 4.470 0.000 0.000 0.168 6 S C 0.991 175.588 174.600 -0.004 0.000 1.542 6 S CA 0.070 58.268 58.200 -0.003 0.000 1.223 6 S CB 0.634 63.831 63.200 -0.005 0.000 1.152 6 S HN 0.393 nan 8.310 nan 0.000 0.452 7 V N 2.300 122.213 119.914 -0.002 0.000 2.227 7 V HA -0.155 3.965 4.120 0.000 0.000 0.249 7 V C 0.836 176.926 176.094 -0.007 0.000 1.046 7 V CA 2.431 64.731 62.300 -0.001 0.000 1.015 7 V CB -0.559 31.266 31.823 0.002 0.000 0.648 7 V HN 0.938 nan 8.190 nan 0.000 0.460 8 K N -0.995 119.400 120.400 -0.009 0.000 7.163 8 K HA -0.211 4.109 4.320 0.000 0.000 0.574 8 K C -0.031 176.555 176.600 -0.024 0.000 2.584 8 K CA 0.808 57.086 56.287 -0.016 0.000 2.032 8 K CB -0.161 32.328 32.500 -0.020 0.000 2.177 8 K HN 0.842 nan 8.250 nan 0.000 0.203 9 K N 2.902 123.285 120.400 -0.028 0.000 2.476 9 K HA 0.340 4.660 4.320 0.000 0.000 0.263 9 K C 1.151 177.695 176.600 -0.093 0.000 1.086 9 K CA 0.520 56.782 56.287 -0.042 0.000 0.880 9 K CB -0.036 32.445 32.500 -0.032 0.000 1.128 9 K HN 0.566 nan 8.250 nan 0.000 0.497 10 L N -2.418 118.714 121.223 -0.152 0.000 2.745 10 L HA 0.148 4.488 4.340 0.000 0.000 0.150 10 L C 1.380 178.102 176.870 -0.247 0.000 1.396 10 L CA 0.111 54.783 54.840 -0.281 0.000 0.966 10 L CB -0.133 41.557 42.059 -0.616 0.000 1.900 10 L HN 0.878 nan 8.230 nan 0.000 0.512 11 C N 0.289 119.408 119.300 -0.301 0.000 1.434 11 C HA 0.196 4.656 4.460 0.000 0.000 0.198 11 C C 1.985 176.966 174.990 -0.014 0.000 3.065 11 C CA 0.652 59.624 59.018 -0.078 0.000 1.792 11 C CB -0.148 27.672 27.740 0.133 0.000 2.106 11 C HN 0.734 nan 8.230 nan 0.000 0.271 12 R N 0.369 120.889 120.500 0.034 0.000 2.316 12 R HA 0.230 4.570 4.340 0.000 0.000 0.201 12 R C 1.229 177.550 176.300 0.036 0.000 0.888 12 R CA 0.595 56.710 56.100 0.025 0.000 1.041 12 R CB -0.622 29.691 30.300 0.022 0.000 1.115 12 R HN 0.722 nan 8.270 nan 0.000 0.559 13 N N 0.457 119.195 118.700 0.064 0.000 2.370 13 N HA 0.074 4.814 4.740 0.000 0.000 0.198 13 N C -0.617 174.934 175.510 0.068 0.000 1.156 13 N CA -0.139 52.947 53.050 0.059 0.000 0.839 13 N CB 0.400 38.923 38.487 0.059 0.000 0.989 13 N HN 0.195 nan 8.380 nan 0.000 0.468 14 C N 1.244 120.584 119.300 0.065 0.000 2.373 14 C HA 0.194 4.654 4.460 0.000 0.000 0.354 14 C C 1.679 176.686 174.990 0.028 0.000 1.249 14 C CA -0.516 58.535 59.018 0.054 0.000 1.784 14 C CB 0.717 28.472 27.740 0.025 0.000 2.408 14 C HN 0.374 nan 8.230 nan 0.000 0.542 15 K N 2.402 122.818 120.400 0.026 0.000 2.240 15 K HA 0.362 4.682 4.320 0.000 0.000 0.202 15 K C 0.236 176.844 176.600 0.012 0.000 1.053 15 K CA 0.509 56.806 56.287 0.016 0.000 0.973 15 K CB -0.071 32.438 32.500 0.016 0.000 0.924 15 K HN 0.730 nan 8.250 nan 0.000 0.477 16 I N 0.888 121.466 120.570 0.014 0.000 7.071 16 I HA -0.200 3.970 4.170 0.000 0.000 0.126 16 I C -0.408 175.714 176.117 0.009 0.000 1.834 16 I CA -0.252 61.055 61.300 0.010 0.000 2.037 16 I CB -1.026 36.978 38.000 0.006 0.000 3.591 16 I HN -0.121 nan 8.210 nan 0.000 0.169 17 V N 4.798 124.718 119.914 0.009 0.000 4.175 17 V HA 0.514 4.634 4.120 0.000 0.000 0.272 17 V C 0.707 176.804 176.094 0.006 0.000 1.171 17 V CA -0.260 62.044 62.300 0.007 0.000 0.803 17 V CB 1.531 33.358 31.823 0.008 0.000 1.223 17 V HN 0.713 nan 8.190 nan 0.000 0.413 18 K N 0.196 120.599 120.400 0.005 0.000 3.230 18 K HA 0.258 4.578 4.320 0.000 0.000 0.193 18 K C -0.693 175.909 176.600 0.004 0.000 1.300 18 K CA -0.336 55.954 56.287 0.004 0.000 0.750 18 K CB 0.279 32.781 32.500 0.003 0.000 1.138 18 K HN 0.599 nan 8.250 nan 0.000 0.524 19 R N 0.937 121.439 120.500 0.004 0.000 2.490 19 R HA 0.205 4.545 4.340 0.000 0.000 0.278 19 R C 0.090 176.392 176.300 0.003 0.000 1.069 19 R CA -0.252 55.850 56.100 0.003 0.000 1.080 19 R CB 0.462 30.764 30.300 0.004 0.000 1.030 19 R HN 0.367 nan 8.270 nan 0.000 0.491 20 D N 0.589 120.990 120.400 0.003 0.000 2.921 20 D HA -0.209 4.431 4.640 0.000 0.000 0.202 20 D C 0.719 177.020 176.300 0.002 0.000 1.082 20 D CA 2.136 56.137 54.000 0.002 0.000 1.014 20 D CB -0.628 40.173 40.800 0.002 0.000 1.120 20 D HN 1.031 nan 8.370 nan 0.000 0.416 21 G N -1.026 107.775 108.800 0.002 0.000 2.131 21 G HA2 -0.208 3.752 3.960 0.000 0.000 0.201 21 G HA3 -0.208 3.752 3.960 0.000 0.000 0.201 21 G C 0.072 174.973 174.900 0.002 0.000 1.000 21 G CA 0.153 45.255 45.100 0.002 0.000 0.680 21 G HN 0.568 nan 8.290 nan 0.000 0.514 22 V N 2.241 122.157 119.914 0.003 0.000 2.294 22 V HA 0.379 4.499 4.120 0.000 0.000 0.272 22 V C 1.185 177.281 176.094 0.004 0.000 1.027 22 V CA -0.781 61.521 62.300 0.003 0.000 0.823 22 V CB 1.253 33.078 31.823 0.004 0.000 1.030 22 V HN 0.343 nan 8.190 nan 0.000 0.457 23 I N 6.094 126.666 120.570 0.004 0.000 2.886 23 I HA -0.009 4.161 4.170 0.000 0.000 0.293 23 I C 0.987 177.107 176.117 0.005 0.000 1.157 23 I CA 0.662 61.964 61.300 0.004 0.000 1.472 23 I CB -0.409 37.592 38.000 0.003 0.000 1.492 23 I HN 0.612 nan 8.210 nan 0.000 0.652 24 R N 4.073 124.577 120.500 0.007 0.000 2.705 24 R HA 0.776 5.116 4.340 0.000 0.000 0.246 24 R C -0.903 175.405 176.300 0.012 0.000 1.142 24 R CA -0.839 55.267 56.100 0.010 0.000 1.114 24 R CB 1.569 31.875 30.300 0.010 0.000 1.256 24 R HN 0.214 nan 8.270 nan 0.000 0.536 25 V N 2.176 122.101 119.914 0.018 0.000 2.623 25 V HA 0.415 4.535 4.120 0.000 0.000 0.304 25 V C -1.227 174.889 176.094 0.037 0.000 1.054 25 V CA -0.639 61.676 62.300 0.026 0.000 0.882 25 V CB 1.884 33.723 31.823 0.026 0.000 1.002 25 V HN 0.461 nan 8.190 nan 0.000 0.424 26 I N 4.307 124.900 120.570 0.038 0.000 2.466 26 I HA 0.424 4.594 4.170 0.000 0.000 0.289 26 I C -0.263 175.886 176.117 0.052 0.000 1.026 26 I CA -0.495 60.827 61.300 0.038 0.000 1.078 26 I CB 1.474 39.487 38.000 0.022 0.000 1.249 26 I HN 0.659 nan 8.210 nan 0.000 0.429 27 C N 5.529 124.863 119.300 0.057 0.000 2.301 27 C HA 0.428 4.888 4.460 0.000 0.000 0.323 27 C C 1.463 176.453 174.990 0.000 0.000 1.265 27 C CA -0.362 58.695 59.018 0.065 0.000 1.503 27 C CB 0.254 28.083 27.740 0.148 0.000 2.195 27 C HN 0.905 nan 8.230 nan 0.000 0.477 28 S N 3.724 119.428 115.700 0.007 0.000 2.720 28 S HA 0.174 4.644 4.470 0.000 0.000 0.222 28 S C 0.998 175.583 174.600 -0.026 0.000 0.958 28 S CA 0.549 58.744 58.200 -0.009 0.000 0.943 28 S CB 0.011 63.212 63.200 0.001 0.000 0.779 28 S HN 1.046 nan 8.310 nan 0.000 0.526 29 A N 1.181 123.971 122.820 -0.049 0.000 2.068 29 A HA 0.427 4.747 4.320 0.000 0.000 0.206 29 A C 0.599 178.087 177.584 -0.159 0.000 1.822 29 A CA 0.001 51.994 52.037 -0.074 0.000 0.899 29 A CB 0.415 19.395 19.000 -0.034 0.000 1.251 29 A HN 0.334 nan 8.150 nan 0.000 0.599 30 E N -0.155 119.835 120.200 -0.350 0.000 2.176 30 E HA 0.371 4.721 4.350 0.000 0.000 0.267 30 E C -2.243 174.106 176.600 -0.418 0.000 0.893 30 E CA -1.891 54.231 56.400 -0.463 0.000 0.761 30 E CB 1.852 31.114 29.700 -0.729 0.000 1.133 30 E HN 0.035 nan 8.360 nan 0.000 0.409 31 P HA -0.060 nan 4.420 nan 0.000 0.221 31 P C 0.828 178.092 177.300 -0.061 0.000 1.150 31 P CA 0.997 64.037 63.100 -0.101 0.000 0.800 31 P CB 0.381 32.045 31.700 -0.061 0.000 0.787 32 K N -1.285 119.072 120.400 -0.071 0.000 2.442 32 K HA -0.171 4.149 4.320 0.000 0.000 0.199 32 K C 1.671 178.368 176.600 0.161 0.000 1.044 32 K CA 1.047 57.356 56.287 0.036 0.000 0.941 32 K CB -0.511 32.022 32.500 0.056 0.000 0.759 32 K HN 0.510 nan 8.250 nan 0.000 0.472 33 H N 0.132 119.202 119.070 -0.000 0.000 2.448 33 H HA 0.016 4.572 4.556 -0.000 0.000 0.292 33 H C 0.656 175.984 175.328 -0.000 0.000 1.035 33 H CA -0.156 55.892 56.048 -0.000 0.000 1.349 33 H CB 0.245 30.007 29.762 -0.000 0.000 1.425 33 H HN -0.042 nan 8.280 nan 0.000 0.539 34 K N 2.690 123.160 120.400 0.116 0.000 2.161 34 K HA -0.087 4.233 4.320 0.000 0.000 0.260 34 K C -0.521 176.107 176.600 0.047 0.000 1.158 34 K CA 0.126 56.449 56.287 0.060 0.000 1.172 34 K CB 0.153 32.669 32.500 0.027 0.000 0.917 34 K HN 0.300 nan 8.250 nan 0.000 0.410 35 Q N 2.083 121.909 119.800 0.043 0.000 2.364 35 Q HA 0.469 4.809 4.340 0.000 0.000 0.204 35 Q C 0.080 176.092 176.000 0.019 0.000 1.002 35 Q CA -0.783 55.037 55.803 0.028 0.000 1.012 35 Q CB 1.425 30.177 28.738 0.022 0.000 1.188 35 Q HN 0.476 nan 8.270 nan 0.000 0.522 36 R N -0.150 120.358 120.500 0.014 0.000 3.460 36 R HA 0.177 4.517 4.340 0.000 0.000 0.219 36 R C -0.779 175.526 176.300 0.008 0.000 1.633 36 R CA -0.561 55.545 56.100 0.010 0.000 0.940 36 R CB 0.557 30.862 30.300 0.008 0.000 1.845 36 R HN 0.725 nan 8.270 nan 0.000 0.528 37 Q N 1.093 120.897 119.800 0.006 0.000 2.410 37 Q HA 0.166 4.506 4.340 0.000 0.000 0.329 37 Q C -0.450 175.552 176.000 0.003 0.000 1.211 37 Q CA 1.258 57.064 55.803 0.004 0.000 1.015 37 Q CB 0.216 28.956 28.738 0.003 0.000 1.276 37 Q HN 0.688 nan 8.270 nan 0.000 0.436 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000