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 1voy_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 2.083 122.482 120.400 -0.001 0.000 6.739 2 K HA -0.058 4.262 4.320 0.000 0.000 0.734 2 K C -1.924 174.676 176.600 -0.001 0.000 2.222 2 K CA 0.675 56.961 56.287 -0.001 0.000 1.670 2 K CB -0.275 32.224 32.500 -0.001 0.000 1.867 2 K HN 0.656 nan 8.250 nan 0.000 0.308 3 I N 3.383 123.951 120.570 -0.002 0.000 2.934 3 I HA 0.580 4.750 4.170 0.000 0.000 0.306 3 I C 0.556 176.671 176.117 -0.004 0.000 1.110 3 I CA -0.742 60.557 61.300 -0.002 0.000 1.019 3 I CB 1.808 39.807 38.000 -0.002 0.000 1.227 3 I HN 0.659 nan 8.210 nan 0.000 0.434 4 K N 2.039 122.436 120.400 -0.005 0.000 2.047 4 K HA 0.775 5.095 4.320 0.000 0.000 0.244 4 K C -1.681 174.915 176.600 -0.008 0.000 1.048 4 K CA -0.690 55.593 56.287 -0.007 0.000 0.871 4 K CB 2.290 34.785 32.500 -0.009 0.000 1.445 4 K HN 0.335 nan 8.250 nan 0.000 0.514 5 L N 0.156 121.373 121.223 -0.011 0.000 2.359 5 L HA 0.347 4.687 4.340 0.000 0.000 0.256 5 L C 0.625 177.484 176.870 -0.018 0.000 1.026 5 L CA -0.745 54.088 54.840 -0.012 0.000 0.828 5 L CB 1.715 43.768 42.059 -0.010 0.000 1.406 5 L HN 0.551 nan 8.230 nan 0.000 0.413 6 V N -0.196 119.707 119.914 -0.019 0.000 4.261 6 V HA 0.326 4.446 4.120 0.000 0.000 0.260 6 V C 0.208 176.282 176.094 -0.033 0.000 0.839 6 V CA -0.028 62.255 62.300 -0.029 0.000 0.780 6 V CB -0.121 31.688 31.823 -0.024 0.000 1.115 6 V HN 0.830 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 0.512 4.852 4.340 0.000 0.000 0.222 7 R C -0.968 175.316 176.300 -0.025 0.000 1.735 7 R CA 0.543 56.624 56.100 -0.032 0.000 1.129 7 R CB 0.605 30.879 30.300 -0.044 0.000 1.549 7 R HN 1.085 nan 8.270 nan 0.000 0.525 8 S N 1.014 116.704 115.700 -0.016 0.000 2.597 8 S HA 0.611 5.081 4.470 0.000 0.000 0.274 8 S C -0.983 173.614 174.600 -0.006 0.000 1.132 8 S CA -0.352 57.842 58.200 -0.010 0.000 0.835 8 S CB 1.894 65.091 63.200 -0.006 0.000 1.092 8 S HN 0.096 nan 8.310 nan 0.000 0.457 9 V N 1.683 121.595 119.914 -0.004 0.000 5.619 9 V HA 0.510 4.630 4.120 0.000 0.000 0.099 9 V C -0.054 176.039 176.094 -0.001 0.000 0.898 9 V CA -0.357 61.941 62.300 -0.002 0.000 1.288 9 V CB -0.861 30.960 31.823 -0.003 0.000 2.171 9 V HN 0.792 nan 8.190 nan 0.000 0.497 10 I N 1.435 122.004 120.570 -0.000 0.000 3.194 10 I HA 0.470 4.640 4.170 0.000 0.000 0.283 10 I C 1.459 177.577 176.117 0.002 0.000 1.199 10 I CA 1.741 63.042 61.300 0.001 0.000 1.328 10 I CB 0.085 38.085 38.000 0.001 0.000 1.404 10 I HN 0.767 nan 8.210 nan 0.000 0.618 11 G N 1.761 110.562 108.800 0.003 0.000 2.132 11 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 11 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 11 G C 0.204 175.107 174.900 0.005 0.000 0.989 11 G CA 0.021 45.123 45.100 0.004 0.000 0.676 11 G HN 0.681 nan 8.290 nan 0.000 0.522 12 R N 0.667 121.169 120.500 0.004 0.000 2.476 12 R HA 0.625 4.965 4.340 0.000 0.000 0.305 12 R C -2.105 174.197 176.300 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 31.594 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 0.467 177.768 177.300 0.003 0.000 1.258 13 P CA -0.125 62.977 63.100 0.003 0.000 0.802 13 P CB 0.612 32.314 31.700 0.003 0.000 1.040 14 G N 0.465 109.266 108.800 0.002 0.000 2.534 14 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 14 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 14 G C 1.200 176.101 174.900 0.002 0.000 1.128 14 G CA 0.356 45.457 45.100 0.002 0.000 0.784 14 G HN 0.671 nan 8.290 nan 0.000 0.542 15 N N 0.546 119.248 118.700 0.002 0.000 2.069 15 N HA -0.151 4.589 4.740 0.000 0.000 0.191 15 N C 1.826 177.338 175.510 0.003 0.000 1.031 15 N CA 1.278 54.330 53.050 0.003 0.000 0.852 15 N CB -0.515 37.974 38.487 0.003 0.000 1.018 15 N HN 0.183 nan 8.380 nan 0.000 0.423 16 Q N 0.638 120.440 119.800 0.003 0.000 2.245 16 Q HA 0.112 4.452 4.340 0.000 0.000 0.201 16 Q C 2.133 178.134 176.000 0.002 0.000 0.955 16 Q CA 0.262 56.067 55.803 0.003 0.000 0.870 16 Q CB -0.252 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 0.819 120.734 119.914 0.002 0.000 2.688 17 V HA -0.211 3.909 4.120 0.000 0.000 0.256 17 V C 1.316 177.410 176.094 0.001 0.000 1.084 17 V CA 1.385 63.685 62.300 0.001 0.000 1.103 17 V CB -0.322 31.501 31.823 0.001 0.000 0.688 17 V HN 0.141 nan 8.190 nan 0.000 0.480 18 K N 0.200 120.601 120.400 0.001 0.000 3.025 18 K HA 0.078 4.398 4.320 0.000 0.000 0.260 18 K C 1.040 177.640 176.600 0.001 0.000 1.023 18 K CA 0.353 56.641 56.287 0.001 0.000 1.194 18 K CB -0.291 32.210 32.500 0.001 0.000 1.094 18 K HN 0.418 nan 8.250 nan 0.000 0.460 19 T N -2.135 112.420 114.554 0.001 0.000 2.986 19 T HA 0.065 4.415 4.350 0.000 0.000 0.264 19 T C 1.398 176.098 174.700 0.000 0.000 0.964 19 T CA -0.117 61.984 62.100 0.001 0.000 0.895 19 T CB 0.469 69.338 68.868 0.001 0.000 1.163 19 T HN -0.044 nan 8.240 nan 0.000 0.517 20 V N 1.494 121.408 119.914 0.000 0.000 2.374 20 V HA 0.004 4.124 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 1.304 63.603 62.300 -0.000 0.000 1.037 20 V CB -0.420 31.402 31.823 -0.000 0.000 0.682 20 V HN 0.355 nan 8.190 nan 0.000 0.463 21 Q N -0.372 119.428 119.800 0.000 0.000 2.500 21 Q HA -0.059 4.281 4.340 0.000 0.000 0.213 21 Q C 1.851 177.851 176.000 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 28.771 28.738 0.000 0.000 0.980 21 Q HN 0.686 nan 8.270 nan 0.000 0.505 22 A N 0.464 123.284 122.820 0.000 0.000 1.941 22 A HA 0.172 4.492 4.320 0.000 0.000 0.214 22 A C 0.705 178.289 177.584 -0.000 0.000 1.368 22 A CA 0.132 52.169 52.037 0.000 0.000 0.651 22 A CB 0.012 19.012 19.000 0.001 0.000 1.064 22 A HN 0.363 nan 8.150 nan 0.000 0.492 23 L N -0.815 120.407 121.223 -0.000 0.000 2.313 23 L HA 0.725 5.065 4.340 0.000 0.000 0.273 23 L C 0.321 177.191 176.870 -0.001 0.000 1.028 23 L CA -0.834 54.006 54.840 -0.001 0.000 0.871 23 L CB 0.589 42.648 42.059 -0.001 0.000 1.242 23 L HN 0.182 nan 8.230 nan 0.000 0.434 24 G N 4.918 113.718 108.800 -0.001 0.000 2.248 24 G HA2 0.371 4.331 3.960 0.000 0.000 0.260 24 G HA3 0.371 4.331 3.960 0.000 0.000 0.260 24 G C -0.512 174.387 174.900 -0.002 0.000 1.214 24 G CA -0.041 45.058 45.100 -0.001 0.000 0.979 24 G HN 0.530 nan 8.290 nan 0.000 0.454 25 L N 3.695 124.916 121.223 -0.002 0.000 2.562 25 L HA 0.472 4.812 4.340 0.000 0.000 0.266 25 L C -1.016 175.853 176.870 -0.003 0.000 0.949 25 L CA -0.697 54.142 54.840 -0.002 0.000 0.879 25 L CB 2.096 44.153 42.059 -0.003 0.000 1.278 25 L HN 0.450 nan 8.230 nan 0.000 0.404 26 R N 4.829 125.327 120.500 -0.003 0.000 2.460 26 R HA 0.583 4.923 4.340 0.000 0.000 0.303 26 R C -0.159 176.139 176.300 -0.004 0.000 0.968 26 R CA -0.678 55.420 56.100 -0.003 0.000 0.889 26 R CB 1.659 31.958 30.300 -0.002 0.000 1.123 26 R HN 0.587 nan 8.270 nan 0.000 0.455 27 K N 0.459 120.857 120.400 -0.004 0.000 1.158 27 K HA -0.237 4.083 4.320 0.000 0.000 0.761 27 K C 0.881 177.477 176.600 -0.006 0.000 1.935 27 K CA 1.014 57.298 56.287 -0.005 0.000 1.254 27 K CB -0.811 31.687 32.500 -0.005 0.000 2.305 27 K HN 0.693 nan 8.250 nan 0.000 0.429 28 I N -1.127 119.439 120.570 -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 61.926 61.300 -0.009 0.000 1.286 28 I CB 0.120 38.113 38.000 -0.012 0.000 1.265 28 I HN 0.782 nan 8.210 nan 0.000 0.446 29 G N 1.620 110.415 108.800 -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 -0.088 174.808 174.900 -0.007 0.000 1.120 29 G CA 1.355 46.451 45.100 -0.008 0.000 0.752 29 G HN 0.373 nan 8.290 nan 0.000 0.596 30 D N -0.980 119.416 120.400 -0.007 0.000 2.620 30 D HA 0.565 5.205 4.640 0.000 0.000 0.252 30 D C -0.683 175.614 176.300 -0.006 0.000 1.207 30 D CA -0.277 53.719 54.000 -0.006 0.000 0.884 30 D CB 1.934 42.731 40.800 -0.005 0.000 1.262 30 D HN 0.061 nan 8.370 nan 0.000 0.552 31 S N 1.693 117.390 115.700 -0.006 0.000 2.681 31 S HA 0.738 5.208 4.470 0.000 0.000 0.299 31 S C -0.150 174.447 174.600 -0.005 0.000 1.113 31 S CA -0.893 57.303 58.200 -0.006 0.000 1.013 31 S CB 2.192 65.387 63.200 -0.008 0.000 1.076 31 S HN 0.351 nan 8.310 nan 0.000 0.534 32 R N -0.153 120.345 120.500 -0.004 0.000 2.885 32 R HA 0.400 4.740 4.340 0.000 0.000 0.260 32 R C -0.010 176.288 176.300 -0.003 0.000 1.107 32 R CA -0.727 55.371 56.100 -0.003 0.000 0.978 32 R CB 1.295 31.593 30.300 -0.003 0.000 1.227 32 R HN 0.787 nan 8.270 nan 0.000 0.473 33 E N -0.087 120.112 120.200 -0.002 0.000 3.876 33 E HA 0.196 4.546 4.350 0.000 0.000 0.398 33 E C -1.091 175.508 176.600 -0.001 0.000 1.531 33 E CA -0.042 56.357 56.400 -0.002 0.000 2.239 33 E CB 0.666 30.365 29.700 -0.001 0.000 1.198 33 E HN 0.166 nan 8.360 nan 0.000 0.720 34 V N -0.223 119.691 119.914 -0.001 0.000 3.236 34 V HA 0.058 4.178 4.120 0.000 0.000 0.287 34 V C 0.607 176.701 176.094 -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 3.039 118.739 115.700 -0.000 0.000 2.443 35 S HA -0.135 4.335 4.470 0.000 0.000 0.367 35 S C 0.348 174.948 174.600 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 1.021 nan 8.310 nan 0.000 0.389 36 D N -0.722 119.678 120.400 0.000 0.000 4.049 36 D HA 0.277 4.917 4.640 0.000 0.000 0.241 36 D C -1.577 174.723 176.300 0.001 0.000 1.472 36 D CA -0.100 53.900 54.000 0.001 0.000 0.879 36 D CB 0.308 41.109 40.800 0.000 0.000 1.386 36 D HN 0.422 nan 8.370 nan 0.000 0.813 37 T N 0.955 115.510 114.554 0.001 0.000 3.150 37 T HA 0.281 4.631 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 -1.168 60.932 62.100 0.001 0.000 1.235 37 T CB 2.057 70.926 68.868 0.001 0.000 1.088 37 T HN -0.177 nan 8.240 nan 0.000 0.556 38 P HA -0.054 nan 4.420 nan 0.000 0.222 38 P C 0.884 178.185 177.300 0.002 0.000 1.142 38 P CA 0.453 63.554 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 -0.787 122.034 122.820 0.001 0.000 2.728 39 A HA 0.214 4.534 4.320 0.000 0.000 0.258 39 A C 0.918 178.503 177.584 0.002 0.000 1.454 39 A CA 0.391 52.429 52.037 0.002 0.000 1.146 39 A CB -0.848 18.153 19.000 0.001 0.000 0.985 39 A HN 0.082 nan 8.150 nan 0.000 0.603 40 V N -1.699 118.216 119.914 0.002 0.000 3.443 40 V HA 0.070 4.190 4.120 0.000 0.000 0.277 40 V C 1.709 177.804 176.094 0.003 0.000 1.648 40 V CA 0.287 62.588 62.300 0.002 0.000 1.058 40 V CB -0.024 31.800 31.823 0.002 0.000 0.877 40 V HN 0.563 nan 8.190 nan 0.000 0.417 41 R N 2.617 123.119 120.500 0.003 0.000 2.293 41 R HA 0.001 4.341 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 -0.352 29.950 30.300 0.003 0.000 0.865 41 R HN 0.484 nan 8.270 nan 0.000 0.469 42 G N -1.032 107.770 108.800 0.004 0.000 4.959 42 G HA2 0.274 4.234 3.960 0.000 0.000 0.297 42 G HA3 0.274 4.234 3.960 0.000 0.000 0.297 42 G C -0.102 174.800 174.900 0.004 0.000 1.351 42 G CA -0.379 44.723 45.100 0.004 0.000 1.016 42 G HN 0.161 nan 8.290 nan 0.000 0.592 43 M N 1.438 121.040 119.600 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 0.193 55.495 55.300 0.004 0.000 0.838 43 M CB 1.034 33.636 32.600 0.003 0.000 1.505 43 M HN 0.400 nan 8.290 nan 0.000 0.523 44 V N -3.176 116.741 119.914 0.005 0.000 3.221 44 V HA 0.339 4.459 4.120 0.000 0.000 0.254 44 V C 0.448 176.548 176.094 0.009 0.000 1.586 44 V CA -0.255 62.048 62.300 0.006 0.000 1.074 44 V CB -0.029 31.797 31.823 0.005 0.000 0.912 44 V HN 0.115 nan 8.190 nan 0.000 0.426 45 K N 2.782 123.188 120.400 0.010 0.000 2.079 45 K HA 0.505 4.825 4.320 0.000 0.000 0.255 45 K C 0.572 177.179 176.600 0.013 0.000 1.114 45 K CA 1.069 57.364 56.287 0.013 0.000 1.056 45 K CB -0.195 32.312 32.500 0.011 0.000 1.176 45 K HN 0.681 nan 8.250 nan 0.000 0.353 46 T N -1.587 112.977 114.554 0.016 0.000 3.525 46 T HA 0.064 4.414 4.350 0.000 0.000 0.286 46 T C 0.103 174.816 174.700 0.023 0.000 0.944 46 T CA -0.247 61.862 62.100 0.015 0.000 1.063 46 T CB 0.574 69.449 68.868 0.012 0.000 1.179 46 T HN 0.105 nan 8.240 nan 0.000 0.493 47 V N 2.730 122.659 119.914 0.026 0.000 2.647 47 V HA 0.362 4.482 4.120 0.000 0.000 0.305 47 V C 1.101 177.220 176.094 0.042 0.000 1.162 47 V CA -0.478 61.844 62.300 0.037 0.000 1.248 47 V CB 0.944 32.782 31.823 0.025 0.000 1.508 47 V HN 0.192 nan 8.190 nan 0.000 0.647 48 K N 0.970 121.400 120.400 0.050 0.000 2.113 48 K HA -0.199 4.121 4.320 0.000 0.000 0.208 48 K C 1.319 177.962 176.600 0.073 0.000 1.047 48 K CA 1.504 57.821 56.287 0.050 0.000 0.928 48 K CB -0.205 32.325 32.500 0.050 0.000 0.716 48 K HN 0.667 nan 8.250 nan 0.000 0.446 49 H N -0.027 119.043 119.070 -0.000 0.000 3.392 49 H HA 0.166 4.722 4.556 -0.000 0.000 0.253 49 H C -0.007 175.321 175.328 -0.000 0.000 1.682 49 H CA 0.397 56.445 56.048 -0.000 0.000 1.535 49 H CB -0.128 29.634 29.762 -0.000 0.000 1.823 49 H HN 0.217 nan 8.280 nan 0.000 0.576 50 L N 2.679 123.789 121.223 -0.187 0.000 3.760 50 L HA 0.189 4.529 4.340 0.000 0.000 0.405 50 L C -0.219 176.583 176.870 -0.113 0.000 0.943 50 L CA 0.198 54.931 54.840 -0.180 0.000 1.739 50 L CB -0.297 41.712 42.059 -0.084 0.000 2.459 50 L HN 0.457 nan 8.230 nan 0.000 0.586 51 L N -0.500 120.683 121.223 -0.068 0.000 2.891 51 L HA 0.428 4.768 4.340 0.000 0.000 0.216 51 L C 0.080 176.928 176.870 -0.036 0.000 1.209 51 L CA -0.363 54.452 54.840 -0.040 0.000 0.957 51 L CB 0.877 42.925 42.059 -0.018 0.000 1.876 51 L HN 0.029 nan 8.230 nan 0.000 0.532 52 E N -1.666 118.523 120.200 -0.018 0.000 2.458 52 E HA 0.178 4.528 4.350 0.000 0.000 0.250 52 E C 0.207 176.806 176.600 -0.001 0.000 0.883 52 E CA -0.561 55.833 56.400 -0.011 0.000 0.868 52 E CB 0.745 30.438 29.700 -0.012 0.000 1.593 52 E HN 0.245 nan 8.360 nan 0.000 0.410 53 V N 0.022 119.937 119.914 0.001 0.000 2.229 53 V HA -0.212 3.908 4.120 0.000 0.000 0.243 53 V C 0.866 176.962 176.094 0.002 0.000 1.042 53 V CA 2.989 65.291 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 -1.997 117.803 119.800 -0.000 0.000 1.480 54 Q HA 0.179 4.519 4.340 0.000 0.000 0.150 54 Q C 0.797 176.795 176.000 -0.002 0.000 0.685 54 Q CA 0.044 55.847 55.803 -0.001 0.000 0.680 54 Q CB -0.533 28.205 28.738 0.000 0.000 1.161 54 Q HN 0.647 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