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 1vor_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MKIKLVRSVI GRPGNQVKTV QALGLRKIGD SREVSDTPAV RGMVKTVKHL DATA SEQUENCE LEVQE 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 2.086 122.486 120.400 -0.001 0.000 6.739 2 K HA -0.058 4.262 4.320 -0.000 0.000 0.734 2 K C -1.927 174.673 176.600 -0.001 0.000 2.222 2 K CA 0.678 56.965 56.287 -0.001 0.000 1.670 2 K CB -0.272 32.228 32.500 -0.001 0.000 1.867 2 K HN 0.655 nan 8.250 nan 0.000 0.308 3 I N 3.387 123.956 120.570 -0.002 0.000 2.934 3 I HA 0.578 4.748 4.170 -0.000 0.000 0.306 3 I C 0.554 176.669 176.117 -0.004 0.000 1.110 3 I CA -0.742 60.556 61.300 -0.002 0.000 1.019 3 I CB 1.810 39.809 38.000 -0.002 0.000 1.227 3 I HN 0.660 nan 8.210 nan 0.000 0.434 4 K N 2.040 122.437 120.400 -0.005 0.000 2.047 4 K HA 0.777 5.097 4.320 -0.000 0.000 0.244 4 K C -1.680 174.915 176.600 -0.008 0.000 1.048 4 K CA -0.690 55.593 56.287 -0.007 0.000 0.871 4 K CB 2.289 34.784 32.500 -0.009 0.000 1.445 4 K HN 0.335 nan 8.250 nan 0.000 0.514 5 L N 0.151 121.368 121.223 -0.011 0.000 2.359 5 L HA 0.346 4.686 4.340 -0.000 0.000 0.256 5 L C 0.618 177.477 176.870 -0.018 0.000 1.026 5 L CA -0.746 54.087 54.840 -0.012 0.000 0.828 5 L CB 1.713 43.766 42.059 -0.010 0.000 1.406 5 L HN 0.551 nan 8.230 nan 0.000 0.413 6 V N -0.192 119.710 119.914 -0.019 0.000 4.261 6 V HA 0.324 4.444 4.120 -0.000 0.000 0.260 6 V C 0.207 176.281 176.094 -0.033 0.000 0.839 6 V CA -0.026 62.256 62.300 -0.029 0.000 0.780 6 V CB -0.120 31.689 31.823 -0.024 0.000 1.115 6 V HN 0.831 nan 8.190 nan 0.000 0.360 7 R N -0.351 120.128 120.500 -0.035 0.000 3.189 7 R HA 0.513 4.853 4.340 -0.000 0.000 0.222 7 R C -0.969 175.316 176.300 -0.025 0.000 1.735 7 R CA 0.545 56.626 56.100 -0.032 0.000 1.129 7 R CB 0.609 30.883 30.300 -0.044 0.000 1.549 7 R HN 1.087 nan 8.270 nan 0.000 0.525 8 S N 1.029 116.719 115.700 -0.016 0.000 2.597 8 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 8 S C -0.988 173.608 174.600 -0.006 0.000 1.132 8 S CA -0.351 57.844 58.200 -0.010 0.000 0.835 8 S CB 1.893 65.089 63.200 -0.006 0.000 1.092 8 S HN 0.097 nan 8.310 nan 0.000 0.457 9 V N 1.671 121.582 119.914 -0.004 0.000 5.619 9 V HA 0.509 4.629 4.120 -0.000 0.000 0.099 9 V C -0.057 176.037 176.094 -0.001 0.000 0.898 9 V CA -0.357 61.941 62.300 -0.002 0.000 1.288 9 V CB -0.860 30.961 31.823 -0.003 0.000 2.171 9 V HN 0.792 nan 8.190 nan 0.000 0.497 10 I N 1.432 122.002 120.570 -0.000 0.000 3.194 10 I HA 0.470 4.640 4.170 -0.000 0.000 0.283 10 I C 1.460 177.578 176.117 0.002 0.000 1.199 10 I CA 1.741 63.042 61.300 0.001 0.000 1.328 10 I CB 0.089 38.089 38.000 0.001 0.000 1.404 10 I HN 0.767 nan 8.210 nan 0.000 0.618 11 G N 1.756 110.557 108.800 0.003 0.000 2.141 11 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 11 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 11 G C 0.205 175.108 174.900 0.005 0.000 0.982 11 G CA 0.022 45.125 45.100 0.004 0.000 0.662 11 G HN 0.681 nan 8.290 nan 0.000 0.527 12 R N 0.670 121.172 120.500 0.004 0.000 2.476 12 R HA 0.625 4.965 4.340 -0.000 0.000 0.305 12 R C -2.107 174.195 176.300 0.003 0.000 0.965 12 R CA -1.421 54.681 56.100 0.004 0.000 0.867 12 R CB 1.292 31.595 30.300 0.004 0.000 1.176 12 R HN 0.119 nan 8.270 nan 0.000 0.447 13 P HA 0.104 nan 4.420 nan 0.000 0.273 13 P C 0.469 177.770 177.300 0.003 0.000 1.258 13 P CA -0.126 62.976 63.100 0.003 0.000 0.802 13 P CB 0.611 32.313 31.700 0.003 0.000 1.040 14 G N 0.470 109.272 108.800 0.002 0.000 2.534 14 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 14 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 14 G C 1.201 176.102 174.900 0.002 0.000 1.128 14 G CA 0.361 45.462 45.100 0.002 0.000 0.784 14 G HN 0.672 nan 8.290 nan 0.000 0.542 15 N N 0.543 119.245 118.700 0.002 0.000 2.069 15 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 15 N C 1.827 177.339 175.510 0.003 0.000 1.031 15 N CA 1.283 54.334 53.050 0.003 0.000 0.852 15 N CB -0.516 37.973 38.487 0.003 0.000 1.018 15 N HN 0.184 nan 8.380 nan 0.000 0.423 16 Q N 0.639 120.441 119.800 0.003 0.000 2.245 16 Q HA 0.112 4.452 4.340 -0.000 0.000 0.201 16 Q C 2.135 178.137 176.000 0.002 0.000 0.955 16 Q CA 0.261 56.066 55.803 0.003 0.000 0.870 16 Q CB -0.253 28.488 28.738 0.004 0.000 0.945 16 Q HN 0.301 nan 8.270 nan 0.000 0.461 17 V N 0.822 120.737 119.914 0.002 0.000 2.688 17 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 17 V C 1.318 177.412 176.094 0.001 0.000 1.084 17 V CA 1.390 63.691 62.300 0.001 0.000 1.103 17 V CB -0.323 31.500 31.823 0.001 0.000 0.688 17 V HN 0.141 nan 8.190 nan 0.000 0.480 18 K N 0.199 120.600 120.400 0.001 0.000 3.025 18 K HA 0.077 4.397 4.320 -0.000 0.000 0.260 18 K C 1.041 177.642 176.600 0.001 0.000 1.023 18 K CA 0.355 56.643 56.287 0.001 0.000 1.194 18 K CB -0.292 32.209 32.500 0.001 0.000 1.094 18 K HN 0.419 nan 8.250 nan 0.000 0.460 19 T N -2.137 112.418 114.554 0.001 0.000 2.986 19 T HA 0.065 4.415 4.350 -0.000 0.000 0.264 19 T C 1.399 176.100 174.700 0.000 0.000 0.964 19 T CA -0.116 61.984 62.100 0.001 0.000 0.895 19 T CB 0.468 69.337 68.868 0.001 0.000 1.163 19 T HN -0.044 nan 8.240 nan 0.000 0.517 20 V N 1.497 121.411 119.914 0.000 0.000 2.374 20 V HA 0.003 4.123 4.120 -0.000 0.000 0.241 20 V C 2.425 178.519 176.094 -0.000 0.000 1.034 20 V CA 1.307 63.607 62.300 -0.000 0.000 1.037 20 V CB -0.422 31.401 31.823 -0.000 0.000 0.682 20 V HN 0.355 nan 8.190 nan 0.000 0.463 21 Q N -0.375 119.425 119.800 0.000 0.000 2.500 21 Q HA -0.059 4.281 4.340 -0.000 0.000 0.213 21 Q C 1.850 177.850 176.000 0.000 0.000 0.974 21 Q CA 1.118 56.921 55.803 0.000 0.000 0.918 21 Q CB 0.032 28.770 28.738 0.000 0.000 0.980 21 Q HN 0.686 nan 8.270 nan 0.000 0.505 22 A N 0.460 123.280 122.820 0.000 0.000 1.941 22 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 22 A C 0.702 178.286 177.584 -0.000 0.000 1.368 22 A CA 0.129 52.166 52.037 0.000 0.000 0.651 22 A CB 0.010 19.011 19.000 0.001 0.000 1.064 22 A HN 0.363 nan 8.150 nan 0.000 0.492 23 L N -0.799 120.424 121.223 -0.000 0.000 2.313 23 L HA 0.725 5.065 4.340 -0.000 0.000 0.273 23 L C 0.322 177.191 176.870 -0.001 0.000 1.028 23 L CA -0.833 54.007 54.840 -0.001 0.000 0.871 23 L CB 0.588 42.647 42.059 -0.001 0.000 1.242 23 L HN 0.182 nan 8.230 nan 0.000 0.434 24 G N 4.925 113.724 108.800 -0.001 0.000 2.248 24 G HA2 0.373 4.333 3.960 -0.000 0.000 0.260 24 G HA3 0.373 4.333 3.960 -0.000 0.000 0.260 24 G C -0.513 174.386 174.900 -0.002 0.000 1.214 24 G CA -0.044 45.055 45.100 -0.001 0.000 0.979 24 G HN 0.530 nan 8.290 nan 0.000 0.454 25 L N 3.696 124.918 121.223 -0.002 0.000 2.562 25 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 25 L C -1.012 175.857 176.870 -0.003 0.000 0.949 25 L CA -0.696 54.142 54.840 -0.002 0.000 0.879 25 L CB 2.093 44.150 42.059 -0.003 0.000 1.278 25 L HN 0.450 nan 8.230 nan 0.000 0.404 26 R N 4.825 125.324 120.500 -0.003 0.000 2.407 26 R HA 0.582 4.922 4.340 -0.000 0.000 0.303 26 R C -0.155 176.142 176.300 -0.004 0.000 0.981 26 R CA -0.677 55.421 56.100 -0.003 0.000 0.905 26 R CB 1.653 31.951 30.300 -0.002 0.000 1.099 26 R HN 0.586 nan 8.270 nan 0.000 0.459 27 K N 0.455 120.853 120.400 -0.004 0.000 1.158 27 K HA -0.237 4.083 4.320 -0.000 0.000 0.761 27 K C 0.883 177.479 176.600 -0.006 0.000 1.935 27 K CA 1.016 57.301 56.287 -0.005 0.000 1.254 27 K CB -0.812 31.685 32.500 -0.005 0.000 2.305 27 K HN 0.693 nan 8.250 nan 0.000 0.429 28 I N -1.130 119.435 120.570 -0.007 0.000 4.607 28 I HA 0.045 4.215 4.170 -0.000 0.000 0.324 28 I C 2.072 178.184 176.117 -0.009 0.000 1.279 28 I CA 0.631 61.925 61.300 -0.009 0.000 1.286 28 I CB 0.119 38.112 38.000 -0.012 0.000 1.265 28 I HN 0.782 nan 8.210 nan 0.000 0.446 29 G N 1.621 110.416 108.800 -0.008 0.000 2.596 29 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.223 29 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.223 29 G C -0.087 174.809 174.900 -0.007 0.000 1.120 29 G CA 1.357 46.452 45.100 -0.008 0.000 0.752 29 G HN 0.373 nan 8.290 nan 0.000 0.596 30 D N -0.976 119.420 120.400 -0.007 0.000 2.620 30 D HA 0.566 5.206 4.640 -0.000 0.000 0.252 30 D C -0.681 175.615 176.300 -0.006 0.000 1.207 30 D CA -0.276 53.720 54.000 -0.006 0.000 0.884 30 D CB 1.935 42.732 40.800 -0.005 0.000 1.262 30 D HN 0.062 nan 8.370 nan 0.000 0.552 31 S N 1.696 117.392 115.700 -0.006 0.000 2.681 31 S HA 0.738 5.208 4.470 -0.000 0.000 0.299 31 S C -0.148 174.449 174.600 -0.005 0.000 1.113 31 S CA -0.892 57.304 58.200 -0.006 0.000 1.013 31 S CB 2.193 65.389 63.200 -0.008 0.000 1.076 31 S HN 0.351 nan 8.310 nan 0.000 0.534 32 R N -0.154 120.343 120.500 -0.004 0.000 2.885 32 R HA 0.400 4.740 4.340 -0.000 0.000 0.260 32 R C -0.012 176.286 176.300 -0.003 0.000 1.107 32 R CA -0.728 55.370 56.100 -0.003 0.000 0.978 32 R CB 1.289 31.587 30.300 -0.003 0.000 1.227 32 R HN 0.787 nan 8.270 nan 0.000 0.473 33 E N -0.087 120.111 120.200 -0.002 0.000 3.876 33 E HA 0.198 4.548 4.350 -0.000 0.000 0.398 33 E C -1.093 175.506 176.600 -0.001 0.000 1.531 33 E CA -0.046 56.353 56.400 -0.002 0.000 2.239 33 E CB 0.669 30.368 29.700 -0.001 0.000 1.198 33 E HN 0.166 nan 8.360 nan 0.000 0.720 34 V N -0.215 119.698 119.914 -0.001 0.000 3.236 34 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 34 V C 0.607 176.700 176.094 -0.000 0.000 1.491 34 V CA 0.250 62.550 62.300 -0.001 0.000 1.037 34 V CB 1.532 33.355 31.823 -0.000 0.000 1.160 34 V HN 0.990 nan 8.190 nan 0.000 0.453 35 S N 3.046 118.746 115.700 -0.000 0.000 2.443 35 S HA -0.135 4.335 4.470 -0.000 0.000 0.367 35 S C 0.347 174.947 174.600 0.000 0.000 1.204 35 S CA 2.007 60.207 58.200 0.000 0.000 2.228 35 S CB -0.293 62.907 63.200 0.000 0.000 1.259 35 S HN 1.020 nan 8.310 nan 0.000 0.389 36 D N -0.717 119.683 120.400 0.000 0.000 4.049 36 D HA 0.278 4.918 4.640 -0.000 0.000 0.241 36 D C -1.576 174.724 176.300 0.001 0.000 1.472 36 D CA -0.101 53.900 54.000 0.001 0.000 0.879 36 D CB 0.313 41.114 40.800 0.000 0.000 1.386 36 D HN 0.423 nan 8.370 nan 0.000 0.813 37 T N 0.953 115.507 114.554 0.001 0.000 3.150 37 T HA 0.280 4.630 4.350 -0.000 0.000 0.383 37 T C -1.811 172.890 174.700 0.001 0.000 1.313 37 T CA -1.169 60.932 62.100 0.001 0.000 1.235 37 T CB 2.055 70.924 68.868 0.001 0.000 1.088 37 T HN -0.177 nan 8.240 nan 0.000 0.556 38 P HA -0.055 nan 4.420 nan 0.000 0.222 38 P C 0.882 178.183 177.300 0.002 0.000 1.142 38 P CA 0.456 63.557 63.100 0.002 0.000 0.788 38 P CB 0.101 31.802 31.700 0.001 0.000 0.767 39 A N -0.788 122.033 122.820 0.001 0.000 2.728 39 A HA 0.216 4.536 4.320 -0.000 0.000 0.258 39 A C 0.913 178.498 177.584 0.002 0.000 1.454 39 A CA 0.383 52.421 52.037 0.002 0.000 1.146 39 A CB -0.842 18.159 19.000 0.001 0.000 0.985 39 A HN 0.082 nan 8.150 nan 0.000 0.603 40 V N -1.691 118.224 119.914 0.002 0.000 3.443 40 V HA 0.070 4.190 4.120 -0.000 0.000 0.277 40 V C 1.707 177.803 176.094 0.003 0.000 1.648 40 V CA 0.283 62.584 62.300 0.002 0.000 1.058 40 V CB -0.023 31.801 31.823 0.002 0.000 0.877 40 V HN 0.563 nan 8.190 nan 0.000 0.417 41 R N 2.615 123.116 120.500 0.003 0.000 2.293 41 R HA 0.002 4.342 4.340 -0.000 0.000 0.219 41 R C 1.297 177.600 176.300 0.004 0.000 1.091 41 R CA 1.427 57.529 56.100 0.003 0.000 1.004 41 R CB -0.350 29.952 30.300 0.003 0.000 0.865 41 R HN 0.484 nan 8.270 nan 0.000 0.469 42 G N -1.034 107.768 108.800 0.004 0.000 4.959 42 G HA2 0.273 4.233 3.960 -0.000 0.000 0.297 42 G HA3 0.273 4.233 3.960 -0.000 0.000 0.297 42 G C -0.103 174.800 174.900 0.004 0.000 1.351 42 G CA -0.379 44.724 45.100 0.004 0.000 1.016 42 G HN 0.161 nan 8.290 nan 0.000 0.592 43 M N 1.440 121.042 119.600 0.004 0.000 2.821 43 M HA 0.193 4.673 4.480 -0.000 0.000 0.432 43 M C 0.737 177.040 176.300 0.004 0.000 1.291 43 M CA 0.194 55.496 55.300 0.004 0.000 0.838 43 M CB 1.036 33.637 32.600 0.003 0.000 1.505 43 M HN 0.399 nan 8.290 nan 0.000 0.523 44 V N -3.173 116.744 119.914 0.005 0.000 3.221 44 V HA 0.338 4.458 4.120 -0.000 0.000 0.254 44 V C 0.451 176.551 176.094 0.009 0.000 1.586 44 V CA -0.254 62.049 62.300 0.006 0.000 1.074 44 V CB -0.031 31.795 31.823 0.005 0.000 0.912 44 V HN 0.116 nan 8.190 nan 0.000 0.426 45 K N 2.784 123.190 120.400 0.010 0.000 2.079 45 K HA 0.502 4.822 4.320 -0.000 0.000 0.255 45 K C 0.574 177.182 176.600 0.013 0.000 1.114 45 K CA 1.068 57.363 56.287 0.013 0.000 1.056 45 K CB -0.208 32.298 32.500 0.011 0.000 1.176 45 K HN 0.681 nan 8.250 nan 0.000 0.353 46 T N -1.602 112.962 114.554 0.016 0.000 3.525 46 T HA 0.064 4.414 4.350 -0.000 0.000 0.286 46 T C 0.103 174.817 174.700 0.023 0.000 0.944 46 T CA -0.246 61.863 62.100 0.015 0.000 1.063 46 T CB 0.578 69.453 68.868 0.012 0.000 1.179 46 T HN 0.104 nan 8.240 nan 0.000 0.493 47 V N 2.723 122.652 119.914 0.026 0.000 2.647 47 V HA 0.361 4.481 4.120 -0.000 0.000 0.305 47 V C 1.099 177.218 176.094 0.042 0.000 1.162 47 V CA -0.481 61.842 62.300 0.037 0.000 1.248 47 V CB 0.948 32.786 31.823 0.025 0.000 1.508 47 V HN 0.190 nan 8.190 nan 0.000 0.647 48 K N 0.968 121.398 120.400 0.050 0.000 2.113 48 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 48 K C 1.318 177.962 176.600 0.073 0.000 1.047 48 K CA 1.507 57.824 56.287 0.050 0.000 0.928 48 K CB -0.204 32.326 32.500 0.050 0.000 0.716 48 K HN 0.667 nan 8.250 nan 0.000 0.446 49 H N -0.029 119.041 119.070 -0.000 0.000 3.392 49 H HA 0.168 4.724 4.556 -0.000 0.000 0.253 49 H C -0.008 175.320 175.328 -0.000 0.000 1.682 49 H CA 0.394 56.443 56.048 -0.000 0.000 1.535 49 H CB -0.127 29.635 29.762 -0.000 0.000 1.823 49 H HN 0.217 nan 8.280 nan 0.000 0.576 50 L N 2.674 123.785 121.223 -0.187 0.000 3.760 50 L HA 0.189 4.529 4.340 -0.000 0.000 0.405 50 L C -0.225 176.577 176.870 -0.113 0.000 0.943 50 L CA 0.199 54.931 54.840 -0.179 0.000 1.739 50 L CB -0.294 41.715 42.059 -0.084 0.000 2.459 50 L HN 0.457 nan 8.230 nan 0.000 0.586 51 L N -0.508 120.674 121.223 -0.068 0.000 2.891 51 L HA 0.431 4.771 4.340 -0.000 0.000 0.216 51 L C 0.075 176.924 176.870 -0.035 0.000 1.209 51 L CA -0.367 54.449 54.840 -0.040 0.000 0.957 51 L CB 0.886 42.934 42.059 -0.018 0.000 1.876 51 L HN 0.028 nan 8.230 nan 0.000 0.532 52 E N -1.667 118.522 120.200 -0.018 0.000 2.458 52 E HA 0.179 4.529 4.350 -0.000 0.000 0.250 52 E C 0.205 176.804 176.600 -0.001 0.000 0.883 52 E CA -0.561 55.833 56.400 -0.011 0.000 0.868 52 E CB 0.746 30.439 29.700 -0.012 0.000 1.593 52 E HN 0.245 nan 8.360 nan 0.000 0.410 53 V N 0.028 119.943 119.914 0.001 0.000 2.229 53 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 53 V C 0.865 176.960 176.094 0.002 0.000 1.042 53 V CA 2.991 65.293 62.300 0.004 0.000 1.000 53 V CB -0.234 31.592 31.823 0.004 0.000 0.637 53 V HN 0.813 nan 8.190 nan 0.000 0.446 54 Q N -1.999 117.801 119.800 -0.000 0.000 1.480 54 Q HA 0.180 4.520 4.340 -0.000 0.000 0.150 54 Q C 0.794 176.792 176.000 -0.002 0.000 0.685 54 Q CA 0.044 55.846 55.803 -0.001 0.000 0.680 54 Q CB -0.537 28.201 28.738 0.000 0.000 1.161 54 Q HN 0.648 nan 8.270 nan 0.000 0.352 55 E N 0.000 120.198 120.200 -0.003 0.000 2.725 55 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 55 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 55 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 55 E HN 0.000 nan 8.360 nan 0.000 0.440