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 2i2t_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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.704 122.117 120.400 0.021 0.000 2.326 2 K HA 0.389 4.709 4.320 0.000 0.000 0.275 2 K C 0.876 177.483 176.600 0.012 0.000 1.018 2 K CA -0.214 56.083 56.287 0.015 0.000 0.962 2 K CB 1.881 34.390 32.500 0.016 0.000 0.953 2 K HN 0.597 nan 8.250 nan 0.000 0.475 3 V N 0.537 120.456 119.914 0.008 0.000 2.484 3 V HA 0.092 4.212 4.120 0.000 0.000 0.236 3 V C 0.738 176.835 176.094 0.004 0.000 1.062 3 V CA 0.016 62.320 62.300 0.006 0.000 1.081 3 V CB -0.780 31.046 31.823 0.005 0.000 0.751 3 V HN 0.954 nan 8.190 nan 0.000 0.484 4 R N 0.139 120.641 120.500 0.003 0.000 3.773 4 R HA -0.221 4.119 4.340 0.000 0.000 0.514 4 R C 0.819 177.119 176.300 0.000 0.000 0.241 4 R CA 0.857 56.958 56.100 0.001 0.000 1.604 4 R CB -1.777 28.523 30.300 -0.001 0.000 1.012 4 R HN 0.828 nan 8.270 nan 0.000 0.561 5 A N -0.493 122.326 122.820 -0.001 0.000 2.340 5 A HA 0.269 4.589 4.320 0.000 0.000 0.213 5 A C -0.091 177.491 177.584 -0.002 0.000 1.299 5 A CA 0.359 52.396 52.037 -0.001 0.000 0.994 5 A CB 0.771 19.770 19.000 -0.002 0.000 1.132 5 A HN 0.341 nan 8.150 nan 0.000 0.519 6 S N 0.349 116.047 115.700 -0.004 0.000 2.130 6 S HA 0.294 4.764 4.470 0.000 0.000 0.165 6 S C 0.882 175.478 174.600 -0.007 0.000 1.677 6 S CA 0.093 58.290 58.200 -0.006 0.000 1.227 6 S CB 0.841 64.037 63.200 -0.007 0.000 1.115 6 S HN 0.465 nan 8.310 nan 0.000 0.452 7 V N 2.690 122.602 119.914 -0.005 0.000 2.227 7 V HA -0.124 3.996 4.120 0.000 0.000 0.249 7 V C 0.788 176.876 176.094 -0.011 0.000 1.046 7 V CA 2.378 64.675 62.300 -0.004 0.000 1.015 7 V CB -0.592 31.231 31.823 -0.000 0.000 0.648 7 V HN 0.970 nan 8.190 nan 0.000 0.460 8 K N -0.668 119.726 120.400 -0.011 0.000 7.548 8 K HA -0.198 4.122 4.320 0.000 0.000 0.614 8 K C -0.216 176.369 176.600 -0.026 0.000 2.594 8 K CA 0.812 57.089 56.287 -0.017 0.000 1.990 8 K CB -0.142 32.345 32.500 -0.021 0.000 2.036 8 K HN 0.859 nan 8.250 nan 0.000 0.281 9 K N 3.628 124.014 120.400 -0.024 0.000 2.229 9 K HA 0.150 4.470 4.320 0.000 0.000 0.250 9 K C 0.894 177.446 176.600 -0.079 0.000 1.016 9 K CA 0.346 56.614 56.287 -0.032 0.000 0.866 9 K CB 0.154 32.644 32.500 -0.017 0.000 1.028 9 K HN 0.533 nan 8.250 nan 0.000 0.514 10 L N -1.547 119.598 121.223 -0.130 0.000 3.112 10 L HA 0.229 4.569 4.340 0.000 0.000 0.166 10 L C 0.686 177.431 176.870 -0.208 0.000 1.170 10 L CA -0.007 54.672 54.840 -0.269 0.000 0.854 10 L CB 0.353 42.026 42.059 -0.643 0.000 1.424 10 L HN 0.920 nan 8.230 nan 0.000 0.542 11 C N -0.642 118.563 119.300 -0.160 0.000 2.352 11 C HA 0.323 4.783 4.460 0.000 0.000 0.387 11 C C 1.962 176.980 174.990 0.046 0.000 1.294 11 C CA -0.608 58.423 59.018 0.022 0.000 2.137 11 C CB 1.166 29.049 27.740 0.238 0.000 2.146 11 C HN 0.646 nan 8.230 nan 0.000 0.559 12 R N 0.797 121.326 120.500 0.048 0.000 2.293 12 R HA -0.048 4.292 4.340 0.000 0.000 0.219 12 R C 0.456 176.782 176.300 0.044 0.000 1.091 12 R CA 1.800 57.921 56.100 0.034 0.000 1.004 12 R CB -0.947 29.369 30.300 0.026 0.000 0.865 12 R HN 0.827 nan 8.270 nan 0.000 0.469 13 N N 0.325 119.067 118.700 0.071 0.000 2.575 13 N HA 0.147 4.887 4.740 0.000 0.000 0.275 13 N C -1.233 174.325 175.510 0.081 0.000 1.202 13 N CA -0.634 52.454 53.050 0.063 0.000 0.945 13 N CB 0.669 39.187 38.487 0.052 0.000 1.247 13 N HN 0.151 nan 8.380 nan 0.000 0.510 14 C N 0.512 119.852 119.300 0.067 0.000 2.316 14 C HA 0.266 4.726 4.460 0.000 0.000 0.324 14 C C 1.436 176.445 174.990 0.033 0.000 1.226 14 C CA -0.854 58.200 59.018 0.061 0.000 1.450 14 C CB 1.244 29.017 27.740 0.054 0.000 2.123 14 C HN 0.450 nan 8.230 nan 0.000 0.454 15 K N 2.511 122.928 120.400 0.028 0.000 2.005 15 K HA 0.304 4.624 4.320 0.000 0.000 0.206 15 K C 0.305 176.914 176.600 0.014 0.000 1.044 15 K CA 1.096 57.394 56.287 0.018 0.000 0.942 15 K CB -0.130 32.380 32.500 0.016 0.000 0.727 15 K HN 0.744 nan 8.250 nan 0.000 0.439 16 I N 0.564 121.143 120.570 0.015 0.000 6.513 16 I HA -0.178 3.992 4.170 0.000 0.000 0.126 16 I C -1.414 174.708 176.117 0.009 0.000 1.826 16 I CA -0.314 60.993 61.300 0.011 0.000 2.037 16 I CB -0.992 37.013 38.000 0.007 0.000 3.500 16 I HN -0.170 nan 8.210 nan 0.000 0.169 17 V N 6.055 125.975 119.914 0.009 0.000 2.483 17 V HA 0.332 4.452 4.120 0.000 0.000 0.295 17 V C 0.601 176.699 176.094 0.006 0.000 1.035 17 V CA -0.566 61.738 62.300 0.007 0.000 0.896 17 V CB 1.984 33.811 31.823 0.007 0.000 0.986 17 V HN 0.512 nan 8.190 nan 0.000 0.447 18 K N 4.865 125.267 120.400 0.005 0.000 2.265 18 K HA 0.371 4.691 4.320 0.000 0.000 0.242 18 K C 0.029 176.631 176.600 0.003 0.000 1.137 18 K CA -0.419 55.870 56.287 0.004 0.000 1.082 18 K CB 0.093 32.595 32.500 0.003 0.000 1.731 18 K HN 0.611 nan 8.250 nan 0.000 0.392 19 R N 2.457 122.960 120.500 0.004 0.000 2.490 19 R HA 0.082 4.422 4.340 0.000 0.000 0.278 19 R C 0.293 176.594 176.300 0.003 0.000 1.069 19 R CA -0.490 55.612 56.100 0.003 0.000 1.080 19 R CB 0.658 30.960 30.300 0.004 0.000 1.030 19 R HN 0.692 nan 8.270 nan 0.000 0.491 20 D N 0.909 121.311 120.400 0.002 0.000 4.372 20 D HA -0.248 4.392 4.640 0.000 0.000 0.169 20 D C 0.930 177.231 176.300 0.002 0.000 0.680 20 D CA 2.341 56.342 54.000 0.002 0.000 1.152 20 D CB -0.973 39.828 40.800 0.002 0.000 0.585 20 D HN 0.771 nan 8.370 nan 0.000 0.493 21 G N -0.559 108.242 108.800 0.002 0.000 3.581 21 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 21 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 21 G C 0.032 174.934 174.900 0.002 0.000 1.037 21 G CA 0.478 45.579 45.100 0.002 0.000 0.902 21 G HN 0.402 nan 8.290 nan 0.000 0.512 22 V N 2.387 122.302 119.914 0.003 0.000 2.498 22 V HA 0.336 4.457 4.120 0.000 0.000 0.279 22 V C 0.221 176.317 176.094 0.003 0.000 1.048 22 V CA -0.281 62.021 62.300 0.003 0.000 0.967 22 V CB 1.551 33.376 31.823 0.003 0.000 0.988 22 V HN 0.191 nan 8.190 nan 0.000 0.473 23 I N 6.106 126.678 120.570 0.003 0.000 2.257 23 I HA 0.304 4.474 4.170 0.000 0.000 0.290 23 I C 0.811 176.931 176.117 0.005 0.000 1.137 23 I CA -0.168 61.135 61.300 0.004 0.000 1.255 23 I CB -0.172 37.829 38.000 0.002 0.000 1.485 23 I HN 0.662 nan 8.210 nan 0.000 0.534 24 R N 3.493 123.996 120.500 0.006 0.000 2.571 24 R HA 0.683 5.023 4.340 0.000 0.000 0.259 24 R C -0.629 175.678 176.300 0.012 0.000 1.226 24 R CA -0.741 55.364 56.100 0.009 0.000 1.157 24 R CB 0.818 31.124 30.300 0.010 0.000 1.220 24 R HN 0.182 nan 8.270 nan 0.000 0.605 25 V N 1.729 121.653 119.914 0.017 0.000 2.567 25 V HA 0.304 4.424 4.120 0.000 0.000 0.298 25 V C -0.996 175.119 176.094 0.034 0.000 1.047 25 V CA -0.655 61.659 62.300 0.024 0.000 0.880 25 V CB 1.796 33.633 31.823 0.024 0.000 1.009 25 V HN 0.474 nan 8.190 nan 0.000 0.429 26 I N 3.789 124.378 120.570 0.032 0.000 2.460 26 I HA 0.550 4.720 4.170 0.000 0.000 0.298 26 I C -0.095 176.046 176.117 0.041 0.000 0.989 26 I CA -0.379 60.939 61.300 0.031 0.000 1.173 26 I CB 1.639 39.649 38.000 0.018 0.000 1.338 26 I HN 0.688 nan 8.210 nan 0.000 0.456 27 C N 4.385 123.706 119.300 0.035 0.000 2.547 27 C HA 0.481 4.941 4.460 0.000 0.000 0.313 27 C C 1.486 176.464 174.990 -0.020 0.000 1.191 27 C CA -0.207 58.828 59.018 0.028 0.000 1.474 27 C CB 1.252 29.026 27.740 0.057 0.000 2.081 27 C HN 0.982 nan 8.230 nan 0.000 0.476 28 S N 3.801 119.490 115.700 -0.018 0.000 2.371 28 S HA 0.032 4.502 4.470 0.000 0.000 0.221 28 S C 1.934 176.501 174.600 -0.055 0.000 1.036 28 S CA 0.912 59.094 58.200 -0.029 0.000 0.965 28 S CB -0.498 62.694 63.200 -0.013 0.000 0.845 28 S HN 1.139 nan 8.310 nan 0.000 0.475 29 A N 2.144 124.923 122.820 -0.068 0.000 1.858 29 A HA 0.029 4.349 4.320 0.000 0.000 0.216 29 A C 0.977 178.463 177.584 -0.163 0.000 1.190 29 A CA 0.879 52.861 52.037 -0.092 0.000 0.617 29 A CB -0.309 18.650 19.000 -0.068 0.000 0.827 29 A HN 0.628 nan 8.150 nan 0.000 0.443 30 E N -1.472 118.536 120.200 -0.319 0.000 2.248 30 E HA 0.338 4.688 4.350 0.000 0.000 0.267 30 E C -2.338 174.065 176.600 -0.327 0.000 0.877 30 E CA -2.041 54.119 56.400 -0.400 0.000 0.759 30 E CB 2.008 31.296 29.700 -0.687 0.000 1.182 30 E HN 0.013 nan 8.360 nan 0.000 0.418 31 P HA -0.086 nan 4.420 nan 0.000 0.218 31 P C 0.675 177.959 177.300 -0.026 0.000 1.152 31 P CA 0.922 63.978 63.100 -0.073 0.000 0.826 31 P CB 0.285 31.958 31.700 -0.044 0.000 0.790 32 K N -1.040 119.348 120.400 -0.019 0.000 2.520 32 K HA -0.163 4.157 4.320 0.000 0.000 0.197 32 K C 1.397 178.128 176.600 0.219 0.000 1.043 32 K CA 0.967 57.306 56.287 0.085 0.000 0.944 32 K CB -0.575 31.987 32.500 0.105 0.000 0.770 32 K HN 0.519 nan 8.250 nan 0.000 0.480 33 H N -0.230 118.840 119.070 -0.000 0.000 2.553 33 H HA 0.073 4.629 4.556 -0.000 0.000 0.265 33 H C 0.245 175.573 175.328 -0.000 0.000 0.964 33 H CA -0.318 55.730 56.048 -0.000 0.000 1.156 33 H CB 0.385 30.147 29.762 -0.000 0.000 1.411 33 H HN -0.055 nan 8.280 nan 0.000 0.558 34 K N 2.546 123.015 120.400 0.115 0.000 2.315 34 K HA -0.006 4.314 4.320 0.000 0.000 0.281 34 K C -0.572 176.056 176.600 0.047 0.000 1.086 34 K CA 0.137 56.461 56.287 0.061 0.000 1.042 34 K CB 0.244 32.765 32.500 0.034 0.000 0.949 34 K HN 0.286 nan 8.250 nan 0.000 0.450 35 Q N 2.365 122.188 119.800 0.038 0.000 2.306 35 Q HA 0.358 4.698 4.340 0.000 0.000 0.265 35 Q C 0.154 176.165 176.000 0.017 0.000 1.022 35 Q CA -0.782 55.035 55.803 0.023 0.000 0.853 35 Q CB 2.646 31.394 28.738 0.016 0.000 1.327 35 Q HN 0.461 nan 8.270 nan 0.000 0.449 36 R N 0.688 121.195 120.500 0.012 0.000 1.972 36 R HA 0.151 4.491 4.340 0.000 0.000 0.125 36 R C -0.183 176.121 176.300 0.006 0.000 1.931 36 R CA -0.238 55.868 56.100 0.009 0.000 1.656 36 R CB 0.202 30.507 30.300 0.008 0.000 1.368 36 R HN 0.711 nan 8.270 nan 0.000 0.479 37 Q N 1.389 121.192 119.800 0.005 0.000 2.430 37 Q HA 0.035 4.375 4.340 0.000 0.000 0.263 37 Q C -0.801 175.200 176.000 0.002 0.000 1.319 37 Q CA 0.145 55.950 55.803 0.003 0.000 0.926 37 Q CB -0.299 28.441 28.738 0.003 0.000 1.522 37 Q HN 0.518 nan 8.270 nan 0.000 0.506 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 45.100 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000