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 1vt2_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 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.017 0.000 1.302 2 K N 1.236 121.647 120.400 0.019 0.000 2.259 2 K HA 0.695 5.015 4.320 0.000 0.000 0.252 2 K C 0.235 176.841 176.600 0.010 0.000 0.936 2 K CA -0.340 55.956 56.287 0.014 0.000 0.810 2 K CB 2.886 35.395 32.500 0.016 0.000 1.143 2 K HN 0.669 nan 8.250 nan 0.000 0.427 3 V N 0.386 120.305 119.914 0.007 0.000 6.227 3 V HA 0.468 4.588 4.120 0.000 0.000 0.208 3 V C 0.218 176.314 176.094 0.003 0.000 1.547 3 V CA -0.396 61.907 62.300 0.005 0.000 0.816 3 V CB -0.590 31.236 31.823 0.004 0.000 1.454 3 V HN 0.970 nan 8.190 nan 0.000 0.355 4 R N -1.923 118.578 120.500 0.002 0.000 4.056 4 R HA -0.081 4.259 4.340 0.000 0.000 0.410 4 R C 0.543 176.843 176.300 -0.001 0.000 0.286 4 R CA 0.214 56.314 56.100 0.000 0.000 1.305 4 R CB -1.637 28.663 30.300 -0.000 0.000 1.231 4 R HN 1.081 nan 8.270 nan 0.000 0.471 5 A N 1.082 123.901 122.820 -0.002 0.000 1.855 5 A HA -0.002 4.318 4.320 0.000 0.000 0.213 5 A C 1.018 178.600 177.584 -0.004 0.000 1.195 5 A CA 1.480 53.515 52.037 -0.002 0.000 0.610 5 A CB -0.112 18.887 19.000 -0.002 0.000 0.837 5 A HN 0.648 nan 8.150 nan 0.000 0.444 6 S N -0.273 115.424 115.700 -0.005 0.000 2.506 6 S HA 0.244 4.714 4.470 0.000 0.000 0.291 6 S C 0.747 175.342 174.600 -0.009 0.000 1.230 6 S CA 0.230 58.426 58.200 -0.008 0.000 1.107 6 S CB 0.551 63.745 63.200 -0.010 0.000 0.942 6 S HN 0.410 nan 8.310 nan 0.000 0.502 7 V N 5.964 125.873 119.914 -0.009 0.000 2.695 7 V HA 0.258 4.378 4.120 0.000 0.000 0.230 7 V C 0.624 176.709 176.094 -0.016 0.000 1.110 7 V CA 1.344 63.639 62.300 -0.009 0.000 1.159 7 V CB -0.762 31.058 31.823 -0.004 0.000 0.875 7 V HN 1.170 nan 8.190 nan 0.000 0.502 8 K N 0.818 121.209 120.400 -0.015 0.000 1.737 8 K HA -0.265 4.055 4.320 0.000 0.000 0.650 8 K C -0.627 175.955 176.600 -0.031 0.000 1.663 8 K CA 1.386 57.660 56.287 -0.021 0.000 1.222 8 K CB -1.149 31.336 32.500 -0.025 0.000 2.057 8 K HN 0.581 nan 8.250 nan 0.000 0.640 9 K N 0.378 120.756 120.400 -0.036 0.000 2.123 9 K HA 0.454 4.774 4.320 0.000 0.000 0.259 9 K C 0.504 177.048 176.600 -0.094 0.000 0.960 9 K CA -0.709 55.548 56.287 -0.050 0.000 0.872 9 K CB 1.156 33.640 32.500 -0.026 0.000 1.079 9 K HN 0.569 nan 8.250 nan 0.000 0.440 10 L N -0.073 121.047 121.223 -0.171 0.000 2.515 10 L HA 0.272 4.612 4.340 0.000 0.000 0.223 10 L C 0.415 177.163 176.870 -0.203 0.000 1.079 10 L CA -0.323 54.347 54.840 -0.283 0.000 0.857 10 L CB 0.229 41.898 42.059 -0.650 0.000 1.050 10 L HN 0.937 nan 8.230 nan 0.000 0.476 11 C N -1.844 117.395 119.300 -0.102 0.000 3.318 11 C HA 0.331 4.791 4.460 0.000 0.000 0.322 11 C C 1.658 176.659 174.990 0.019 0.000 1.398 11 C CA -1.039 57.976 59.018 -0.004 0.000 1.339 11 C CB 1.689 29.477 27.740 0.080 0.000 1.668 11 C HN 0.534 nan 8.230 nan 0.000 0.462 12 R N 1.241 121.754 120.500 0.022 0.000 2.303 12 R HA -0.111 4.229 4.340 0.000 0.000 0.225 12 R C 0.989 177.305 176.300 0.026 0.000 1.114 12 R CA 1.951 58.062 56.100 0.018 0.000 1.007 12 R CB -0.601 29.708 30.300 0.015 0.000 0.861 12 R HN 0.830 nan 8.270 nan 0.000 0.471 13 N N 0.337 119.063 118.700 0.043 0.000 2.295 13 N HA 0.063 4.803 4.740 0.000 0.000 0.221 13 N C -0.668 174.872 175.510 0.051 0.000 1.129 13 N CA -0.531 52.545 53.050 0.043 0.000 0.836 13 N CB 0.362 38.876 38.487 0.044 0.000 1.040 13 N HN 0.201 nan 8.380 nan 0.000 0.494 14 C N -0.143 119.185 119.300 0.047 0.000 2.464 14 C HA 0.407 4.867 4.460 0.000 0.000 0.398 14 C C 1.528 176.534 174.990 0.025 0.000 1.451 14 C CA -0.427 58.617 59.018 0.044 0.000 1.986 14 C CB 1.865 29.628 27.740 0.038 0.000 2.004 14 C HN 0.435 nan 8.230 nan 0.000 0.530 15 K N -0.578 119.835 120.400 0.021 0.000 2.642 15 K HA 0.486 4.806 4.320 0.000 0.000 0.214 15 K C -0.322 176.284 176.600 0.010 0.000 1.451 15 K CA 0.168 56.464 56.287 0.014 0.000 0.917 15 K CB -0.239 32.270 32.500 0.014 0.000 1.779 15 K HN 0.659 nan 8.250 nan 0.000 0.447 16 I N 1.468 122.044 120.570 0.010 0.000 8.706 16 I HA -0.197 3.973 4.170 0.000 0.000 0.126 16 I C -1.470 174.650 176.117 0.006 0.000 1.859 16 I CA 0.593 61.897 61.300 0.007 0.000 2.041 16 I CB -0.473 37.529 38.000 0.003 0.000 3.877 16 I HN 0.108 nan 8.210 nan 0.000 0.170 17 V N 3.313 123.230 119.914 0.005 0.000 2.775 17 V HA 0.309 4.429 4.120 0.000 0.000 0.295 17 V C -0.047 176.049 176.094 0.004 0.000 1.226 17 V CA -1.133 61.169 62.300 0.004 0.000 0.934 17 V CB 1.602 33.428 31.823 0.005 0.000 1.056 17 V HN 0.713 nan 8.190 nan 0.000 0.436 18 K N 2.973 123.374 120.400 0.003 0.000 2.405 18 K HA 0.101 4.421 4.320 0.000 0.000 0.276 18 K C 0.462 177.064 176.600 0.003 0.000 1.099 18 K CA 0.263 56.551 56.287 0.002 0.000 1.120 18 K CB 0.233 32.734 32.500 0.002 0.000 0.877 18 K HN 0.699 nan 8.250 nan 0.000 0.472 19 R N 4.276 124.778 120.500 0.003 0.000 3.335 19 R HA 0.041 4.381 4.340 0.000 0.000 0.337 19 R C -0.592 175.710 176.300 0.003 0.000 1.283 19 R CA 0.063 56.165 56.100 0.003 0.000 1.246 19 R CB 0.010 30.312 30.300 0.004 0.000 1.464 19 R HN 0.889 nan 8.270 nan 0.000 0.607 20 D N -2.283 118.118 120.400 0.002 0.000 2.729 20 D HA -0.130 4.510 4.640 0.000 0.000 0.252 20 D C 0.703 177.004 176.300 0.002 0.000 0.565 20 D CA 0.993 54.994 54.000 0.002 0.000 1.693 20 D CB -1.002 39.799 40.800 0.002 0.000 1.330 20 D HN 0.430 nan 8.370 nan 0.000 0.706 21 G N 0.575 109.376 108.800 0.002 0.000 2.524 21 G HA2 0.325 4.285 3.960 0.000 0.000 0.165 21 G HA3 0.325 4.285 3.960 0.000 0.000 0.165 21 G C 0.235 175.136 174.900 0.001 0.000 1.427 21 G CA 0.718 45.819 45.100 0.001 0.000 0.794 21 G HN 0.572 nan 8.290 nan 0.000 1.024 22 V N 1.200 121.115 119.914 0.002 0.000 2.405 22 V HA 0.490 4.610 4.120 0.000 0.000 0.264 22 V C 0.391 176.487 176.094 0.003 0.000 1.048 22 V CA -0.827 61.474 62.300 0.002 0.000 0.966 22 V CB 0.372 32.197 31.823 0.003 0.000 1.015 22 V HN 0.215 nan 8.190 nan 0.000 0.477 23 I N 5.888 126.459 120.570 0.002 0.000 2.455 23 I HA 0.219 4.389 4.170 0.000 0.000 0.303 23 I C 1.073 177.192 176.117 0.003 0.000 1.180 23 I CA 0.321 61.622 61.300 0.002 0.000 1.469 23 I CB -0.536 37.465 38.000 0.001 0.000 1.480 23 I HN 0.671 nan 8.210 nan 0.000 0.669 24 R N 3.935 124.438 120.500 0.005 0.000 2.546 24 R HA 0.662 5.002 4.340 0.000 0.000 0.266 24 R C -0.657 175.648 176.300 0.009 0.000 1.086 24 R CA -0.746 55.358 56.100 0.007 0.000 1.160 24 R CB 1.491 31.796 30.300 0.008 0.000 1.138 24 R HN 0.255 nan 8.270 nan 0.000 0.567 25 V N 3.140 123.061 119.914 0.013 0.000 2.487 25 V HA 0.347 4.467 4.120 0.000 0.000 0.298 25 V C -0.434 175.675 176.094 0.024 0.000 1.028 25 V CA -0.729 61.582 62.300 0.018 0.000 0.860 25 V CB 1.760 33.594 31.823 0.019 0.000 0.991 25 V HN 0.506 nan 8.190 nan 0.000 0.427 26 I N 3.793 124.377 120.570 0.024 0.000 2.412 26 I HA 0.461 4.631 4.170 0.000 0.000 0.296 26 I C -0.046 176.092 176.117 0.035 0.000 0.987 26 I CA -0.285 61.030 61.300 0.025 0.000 1.180 26 I CB 1.457 39.467 38.000 0.016 0.000 1.340 26 I HN 0.688 nan 8.210 nan 0.000 0.455 27 C N 4.887 124.209 119.300 0.038 0.000 2.455 27 C HA 0.575 5.035 4.460 0.000 0.000 0.320 27 C C 1.369 176.366 174.990 0.012 0.000 1.226 27 C CA -0.182 58.862 59.018 0.043 0.000 1.569 27 C CB 1.230 29.018 27.740 0.080 0.000 2.200 27 C HN 0.956 nan 8.230 nan 0.000 0.491 28 S N 3.349 119.054 115.700 0.008 0.000 2.497 28 S HA 0.161 4.631 4.470 0.000 0.000 0.221 28 S C 1.651 176.239 174.600 -0.020 0.000 1.037 28 S CA 0.582 58.779 58.200 -0.005 0.000 0.920 28 S CB -0.127 63.074 63.200 0.002 0.000 0.800 28 S HN 1.032 nan 8.310 nan 0.000 0.505 29 A N 2.285 125.092 122.820 -0.023 0.000 1.821 29 A HA 0.094 4.414 4.320 0.000 0.000 0.215 29 A C 1.158 178.683 177.584 -0.099 0.000 1.214 29 A CA 0.896 52.905 52.037 -0.046 0.000 0.608 29 A CB -0.263 18.720 19.000 -0.028 0.000 0.862 29 A HN 0.358 nan 8.150 nan 0.000 0.448 30 E N -1.260 118.824 120.200 -0.193 0.000 2.222 30 E HA 0.380 4.730 4.350 0.000 0.000 0.267 30 E C -2.124 174.370 176.600 -0.177 0.000 0.963 30 E CA -1.916 54.330 56.400 -0.258 0.000 0.837 30 E CB 1.207 30.584 29.700 -0.539 0.000 1.183 30 E HN 0.090 nan 8.360 nan 0.000 0.403 31 P HA 0.176 nan 4.420 nan 0.000 0.252 31 P C 0.828 178.104 177.300 -0.040 0.000 1.218 31 P CA 0.466 63.531 63.100 -0.059 0.000 0.807 31 P CB 0.554 32.230 31.700 -0.040 0.000 1.072 32 K N -0.551 119.804 120.400 -0.074 0.000 2.097 32 K HA -0.110 4.210 4.320 0.000 0.000 0.205 32 K C 1.733 178.404 176.600 0.119 0.000 1.050 32 K CA 1.133 57.424 56.287 0.007 0.000 0.938 32 K CB -0.476 32.030 32.500 0.010 0.000 0.718 32 K HN 0.431 nan 8.250 nan 0.000 0.442 33 H N 0.453 119.523 119.070 -0.000 0.000 2.546 33 H HA -0.022 4.534 4.556 -0.000 0.000 0.277 33 H C 0.642 175.970 175.328 -0.000 0.000 1.004 33 H CA -0.094 55.954 56.048 -0.000 0.000 1.231 33 H CB 0.189 29.951 29.762 -0.000 0.000 1.382 33 H HN 0.035 nan 8.280 nan 0.000 0.580 34 K N 2.227 122.693 120.400 0.109 0.000 2.448 34 K HA -0.014 4.306 4.320 0.000 0.000 0.278 34 K C -0.493 176.135 176.600 0.046 0.000 1.009 34 K CA 0.104 56.427 56.287 0.060 0.000 0.995 34 K CB 0.428 32.949 32.500 0.034 0.000 0.917 34 K HN 0.335 nan 8.250 nan 0.000 0.481 35 Q N 3.121 122.941 119.800 0.032 0.000 2.426 35 Q HA 0.349 4.689 4.340 0.000 0.000 0.278 35 Q C -1.396 174.613 176.000 0.014 0.000 1.007 35 Q CA -1.187 54.629 55.803 0.022 0.000 0.850 35 Q CB 1.730 30.479 28.738 0.018 0.000 1.427 35 Q HN 0.576 nan 8.270 nan 0.000 0.391 36 R N 1.064 121.570 120.500 0.011 0.000 2.902 36 R HA 0.431 4.771 4.340 0.000 0.000 0.258 36 R C -1.244 175.059 176.300 0.005 0.000 1.071 36 R CA -0.184 55.921 56.100 0.008 0.000 1.024 36 R CB 1.662 31.966 30.300 0.007 0.000 1.184 36 R HN 0.906 nan 8.270 nan 0.000 0.492 37 Q N 0.068 119.870 119.800 0.004 0.000 3.238 37 Q HA -0.137 4.203 4.340 0.000 0.000 0.025 37 Q C -1.139 174.862 176.000 0.001 0.000 1.711 37 Q CA 0.864 56.668 55.803 0.002 0.000 0.239 37 Q CB -0.682 28.057 28.738 0.002 0.000 0.585 37 Q HN 1.094 nan 8.270 nan 0.000 0.322 38 G N 0.000 108.800 108.800 0.001 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