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 2xzn_1_N DATA FIRST_RESID 3 DATA SEQUENCE NKLWRTHPRN YGKDSKECRV CGARQGLITK YEMMTCRRCF REQAPHIGFV DATA SEQUENCE KYR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.557 175.510 0.079 0.000 1.280 3 N CA 0.000 53.083 53.050 0.055 0.000 0.885 3 N CB 0.000 38.512 38.487 0.042 0.000 1.341 4 K N 1.150 121.623 120.400 0.121 0.000 2.395 4 K HA 0.780 5.100 4.320 0.000 0.000 0.245 4 K C -0.742 175.977 176.600 0.197 0.000 1.017 4 K CA -0.869 55.540 56.287 0.203 0.000 0.852 4 K CB 2.223 34.936 32.500 0.355 0.000 1.311 4 K HN 0.156 nan 8.250 nan 0.000 0.452 5 L N 1.082 122.462 121.223 0.261 0.000 3.447 5 L HA 0.239 4.579 4.340 0.000 0.000 0.353 5 L C -1.210 175.780 176.870 0.199 0.000 1.338 5 L CA -0.312 54.623 54.840 0.159 0.000 0.899 5 L CB 0.490 42.612 42.059 0.105 0.000 1.332 5 L HN 0.797 nan 8.230 nan 0.000 0.608 6 W N -0.735 120.576 121.300 0.018 0.000 1.998 6 W HA 0.480 5.140 4.660 -0.000 0.000 0.441 6 W C 0.480 177.017 176.519 0.030 0.000 1.859 6 W CA -0.733 56.626 57.345 0.022 0.000 2.071 6 W CB -0.157 29.312 29.460 0.015 0.000 1.474 6 W HN 0.018 nan 8.180 nan 0.000 0.734 7 R N 0.012 120.496 120.500 -0.027 0.000 3.405 7 R HA -0.175 4.165 4.340 0.000 0.000 0.258 7 R C 1.016 177.234 176.300 -0.136 0.000 1.030 7 R CA 1.158 57.112 56.100 -0.242 0.000 0.691 7 R CB -2.362 27.488 30.300 -0.750 0.000 1.093 7 R HN 0.668 nan 8.270 nan 0.000 0.448 8 T N -1.833 112.724 114.554 0.005 0.000 2.837 8 T HA -0.037 4.313 4.350 0.000 0.000 0.248 8 T C 0.634 175.375 174.700 0.067 0.000 1.033 8 T CA 0.463 62.579 62.100 0.028 0.000 1.150 8 T CB -0.107 68.807 68.868 0.076 0.000 0.865 8 T HN 0.465 nan 8.240 nan 0.000 0.425 9 H N 3.900 122.976 119.070 0.012 0.000 3.167 9 H HA 0.082 4.638 4.556 -0.000 0.000 0.306 9 H C -2.053 173.283 175.328 0.014 0.000 0.965 9 H CA -1.722 54.337 56.048 0.020 0.000 1.408 9 H CB 0.455 30.234 29.762 0.029 0.000 1.406 9 H HN 0.091 nan 8.280 nan 0.000 0.576 10 P HA -0.062 nan 4.420 nan 0.000 0.254 10 P C -0.136 177.150 177.300 -0.022 0.000 1.467 10 P CA 0.131 63.171 63.100 -0.100 0.000 1.281 10 P CB -0.395 31.236 31.700 -0.115 0.000 1.754 11 R N 3.546 124.053 120.500 0.011 0.000 4.886 11 R HA 0.059 4.399 4.340 0.000 0.000 0.181 11 R C 0.365 176.690 176.300 0.042 0.000 1.989 11 R CA -0.128 55.985 56.100 0.023 0.000 1.623 11 R CB -0.656 29.658 30.300 0.022 0.000 1.383 11 R HN 0.261 nan 8.270 nan 0.000 0.847 12 N N 0.580 119.344 118.700 0.107 0.000 2.405 12 N HA -0.026 4.714 4.740 0.000 0.000 0.175 12 N C -0.796 174.897 175.510 0.305 0.000 1.051 12 N CA 0.607 53.768 53.050 0.185 0.000 0.899 12 N CB 0.388 38.984 38.487 0.182 0.000 1.000 12 N HN 0.424 nan 8.380 nan 0.000 0.451 13 Y N -2.228 118.063 120.300 -0.016 0.000 2.474 13 Y HA 0.584 5.134 4.550 0.000 0.000 0.326 13 Y C 0.006 175.905 175.900 -0.001 0.000 1.160 13 Y CA -1.148 56.947 58.100 -0.009 0.000 1.056 13 Y CB 0.716 39.168 38.460 -0.014 0.000 1.330 13 Y HN 0.105 nan 8.280 nan 0.000 0.447 14 G N 2.896 111.643 108.800 -0.088 0.000 2.466 14 G HA2 -0.091 3.869 3.960 0.000 0.000 0.316 14 G HA3 -0.091 3.869 3.960 0.000 0.000 0.316 14 G C 0.044 174.888 174.900 -0.094 0.000 1.270 14 G CA -0.429 44.576 45.100 -0.159 0.000 0.982 14 G HN 0.664 nan 8.290 nan 0.000 0.506 15 K N -0.230 120.119 120.400 -0.086 0.000 2.144 15 K HA -0.152 4.168 4.320 0.000 0.000 0.209 15 K C 1.867 178.446 176.600 -0.035 0.000 1.047 15 K CA 2.203 58.462 56.287 -0.048 0.000 0.927 15 K CB -0.389 32.085 32.500 -0.043 0.000 0.716 15 K HN 0.582 nan 8.250 nan 0.000 0.454 16 D N 0.050 120.422 120.400 -0.047 0.000 2.323 16 D HA -0.047 4.593 4.640 0.000 0.000 0.209 16 D C 0.953 177.250 176.300 -0.005 0.000 0.973 16 D CA 0.595 54.584 54.000 -0.017 0.000 0.874 16 D CB 0.166 40.961 40.800 -0.007 0.000 0.930 16 D HN 0.146 nan 8.370 nan 0.000 0.521 17 S N -1.152 114.540 115.700 -0.012 0.000 2.660 17 S HA 0.216 4.686 4.470 0.000 0.000 0.227 17 S C 0.380 174.989 174.600 0.015 0.000 0.948 17 S CA -0.525 57.681 58.200 0.010 0.000 0.948 17 S CB -0.046 63.171 63.200 0.028 0.000 0.779 17 S HN 0.005 nan 8.310 nan 0.000 0.487 18 K N 0.504 120.910 120.400 0.010 0.000 2.426 18 K HA 0.642 4.962 4.320 0.000 0.000 0.251 18 K C -0.824 175.786 176.600 0.016 0.000 0.941 18 K CA -0.605 55.690 56.287 0.014 0.000 0.808 18 K CB 2.155 34.660 32.500 0.009 0.000 1.265 18 K HN 0.214 nan 8.250 nan 0.000 0.432 19 E N 0.350 120.562 120.200 0.020 0.000 2.433 19 E HA 0.223 4.573 4.350 0.000 0.000 0.278 19 E C -1.612 175.004 176.600 0.026 0.000 0.976 19 E CA -0.834 55.580 56.400 0.023 0.000 0.793 19 E CB 2.465 32.180 29.700 0.026 0.000 1.311 19 E HN 0.506 nan 8.360 nan 0.000 0.460 20 C N 2.431 121.747 119.300 0.027 0.000 2.246 20 C HA 0.287 4.747 4.460 0.000 0.000 0.329 20 C C 1.662 176.673 174.990 0.035 0.000 1.221 20 C CA -0.264 58.774 59.018 0.033 0.000 1.697 20 C CB -1.151 26.609 27.740 0.032 0.000 2.312 20 C HN 0.809 nan 8.230 nan 0.000 0.509 21 R N 2.949 123.473 120.500 0.040 0.000 2.227 21 R HA -0.230 4.110 4.340 0.000 0.000 0.259 21 R C 1.504 177.826 176.300 0.037 0.000 1.139 21 R CA 2.602 58.726 56.100 0.039 0.000 0.969 21 R CB -0.549 29.779 30.300 0.047 0.000 0.903 21 R HN 0.822 nan 8.270 nan 0.000 0.452 22 V N -0.768 119.169 119.914 0.039 0.000 2.913 22 V HA -0.134 3.986 4.120 0.000 0.000 0.193 22 V C 2.399 178.510 176.094 0.030 0.000 1.208 22 V CA 0.687 63.008 62.300 0.035 0.000 1.335 22 V CB -1.414 30.431 31.823 0.038 0.000 1.011 22 V HN 0.601 nan 8.190 nan 0.000 0.493 23 C N 1.610 120.927 119.300 0.028 0.000 2.399 23 C HA -0.009 4.451 4.460 0.000 0.000 0.282 23 C C 2.473 177.477 174.990 0.023 0.000 1.227 23 C CA 0.817 59.849 59.018 0.023 0.000 1.827 23 C CB -1.899 25.854 27.740 0.022 0.000 2.068 23 C HN 1.948 nan 8.230 nan 0.000 0.500 24 G N 0.163 108.978 108.800 0.026 0.000 2.234 24 G HA2 0.034 3.994 3.960 0.000 0.000 0.260 24 G HA3 0.034 3.994 3.960 0.000 0.000 0.260 24 G C 0.528 175.441 174.900 0.023 0.000 0.987 24 G CA 0.757 45.872 45.100 0.025 0.000 0.625 24 G HN 1.829 nan 8.290 nan 0.000 0.532 25 A N 0.217 123.049 122.820 0.020 0.000 2.433 25 A HA 0.599 4.919 4.320 0.000 0.000 0.250 25 A C 1.523 179.117 177.584 0.015 0.000 1.113 25 A CA 1.442 53.489 52.037 0.016 0.000 0.794 25 A CB 0.090 19.098 19.000 0.014 0.000 1.067 25 A HN 1.262 nan 8.150 nan 0.000 0.510 26 R N -1.210 119.296 120.500 0.011 0.000 2.453 26 R HA 0.103 4.443 4.340 0.000 0.000 0.233 26 R C 1.130 177.431 176.300 0.002 0.000 0.895 26 R CA 0.407 56.511 56.100 0.007 0.000 1.028 26 R CB -0.104 30.199 30.300 0.006 0.000 1.255 26 R HN 0.719 nan 8.270 nan 0.000 0.571 27 Q N 2.112 121.913 119.800 0.002 0.000 1.864 27 Q HA 0.136 4.476 4.340 0.000 0.000 0.219 27 Q C 0.974 176.973 176.000 -0.001 0.000 0.975 27 Q CA 1.062 56.865 55.803 -0.001 0.000 0.862 27 Q CB -0.805 27.933 28.738 -0.000 0.000 0.913 27 Q HN 0.345 nan 8.270 nan 0.000 0.431 28 G N 1.908 110.708 108.800 0.001 0.000 2.227 28 G HA2 -0.102 3.858 3.960 0.000 0.000 0.250 28 G HA3 -0.102 3.858 3.960 0.000 0.000 0.250 28 G C -0.263 174.635 174.900 -0.004 0.000 0.910 28 G CA -0.224 44.876 45.100 0.001 0.000 0.922 28 G HN 0.392 nan 8.290 nan 0.000 0.385 29 L N 4.024 125.240 121.223 -0.012 0.000 3.027 29 L HA -0.107 4.233 4.340 0.000 0.000 0.300 29 L C 1.106 177.963 176.870 -0.021 0.000 0.991 29 L CA 0.346 55.174 54.840 -0.021 0.000 1.110 29 L CB -0.347 41.691 42.059 -0.035 0.000 1.587 29 L HN 0.435 nan 8.230 nan 0.000 0.419 30 I N 3.792 124.355 120.570 -0.011 0.000 2.624 30 I HA -0.048 4.122 4.170 0.000 0.000 0.307 30 I C 0.937 177.046 176.117 -0.013 0.000 1.191 30 I CA -0.095 61.202 61.300 -0.005 0.000 1.708 30 I CB -1.119 36.883 38.000 0.003 0.000 1.521 30 I HN 0.504 nan 8.210 nan 0.000 0.805 31 T N 5.444 119.977 114.554 -0.035 0.000 2.867 31 T HA -0.118 4.232 4.350 0.000 0.000 0.229 31 T C 0.749 175.447 174.700 -0.003 0.000 1.069 31 T CA 0.383 62.450 62.100 -0.055 0.000 1.886 31 T CB -0.646 68.126 68.868 -0.161 0.000 1.081 31 T HN 0.471 nan 8.240 nan 0.000 0.549 32 K N 2.909 123.320 120.400 0.019 0.000 2.338 32 K HA 0.069 4.389 4.320 0.000 0.000 0.290 32 K C -0.440 176.222 176.600 0.103 0.000 1.069 32 K CA -0.232 56.083 56.287 0.047 0.000 0.941 32 K CB 0.185 32.699 32.500 0.023 0.000 1.023 32 K HN 0.597 nan 8.250 nan 0.000 0.477 33 Y N 3.307 123.586 120.300 -0.036 0.000 3.049 33 Y HA 0.070 4.620 4.550 0.000 0.000 0.300 33 Y C 0.055 175.958 175.900 0.004 0.000 0.984 33 Y CA 0.063 58.146 58.100 -0.028 0.000 1.254 33 Y CB 0.321 38.741 38.460 -0.067 0.000 1.406 33 Y HN 0.899 nan 8.280 nan 0.000 0.585 34 E N -0.192 120.138 120.200 0.216 0.000 3.675 34 E HA -0.110 4.240 4.350 0.000 0.000 0.237 34 E C -0.240 176.423 176.600 0.105 0.000 0.571 34 E CA 1.460 57.950 56.400 0.150 0.000 2.537 34 E CB -1.575 28.235 29.700 0.183 0.000 1.587 34 E HN 0.430 nan 8.360 nan 0.000 0.689 35 M N 1.570 121.226 119.600 0.093 0.000 2.055 35 M HA 0.582 5.062 4.480 0.000 0.000 0.347 35 M C -0.168 176.165 176.300 0.055 0.000 1.123 35 M CA -0.734 54.611 55.300 0.075 0.000 1.035 35 M CB 1.212 33.864 32.600 0.088 0.000 1.484 35 M HN -0.177 nan 8.290 nan 0.000 0.428 36 M N 3.986 123.619 119.600 0.054 0.000 2.522 36 M HA 0.259 4.739 4.480 0.000 0.000 0.333 36 M C -0.730 175.599 176.300 0.047 0.000 1.632 36 M CA 0.692 56.018 55.300 0.042 0.000 1.293 36 M CB -1.130 31.493 32.600 0.039 0.000 1.857 36 M HN 0.799 nan 8.290 nan 0.000 0.456 37 T N 1.827 116.405 114.554 0.039 0.000 3.012 37 T HA 0.388 4.738 4.350 0.000 0.000 0.330 37 T C -0.316 174.406 174.700 0.037 0.000 1.321 37 T CA -0.998 61.137 62.100 0.059 0.000 1.067 37 T CB 1.839 70.779 68.868 0.120 0.000 1.235 37 T HN 0.808 nan 8.240 nan 0.000 0.479 38 C N 2.728 122.056 119.300 0.046 0.000 2.422 38 C HA 0.623 5.083 4.460 0.000 0.000 0.364 38 C C 2.294 177.315 174.990 0.052 0.000 1.251 38 C CA -0.611 58.424 59.018 0.029 0.000 2.441 38 C CB 0.358 28.113 27.740 0.025 0.000 2.393 38 C HN 1.144 nan 8.230 nan 0.000 0.606 39 R N 2.216 122.733 120.500 0.028 0.000 2.103 39 R HA -0.177 4.163 4.340 0.000 0.000 0.234 39 R C 2.122 178.480 176.300 0.095 0.000 1.132 39 R CA 2.176 58.308 56.100 0.053 0.000 0.925 39 R CB -0.682 29.629 30.300 0.019 0.000 0.842 39 R HN 0.864 nan 8.270 nan 0.000 0.430 40 R N 0.541 121.071 120.500 0.051 0.000 2.133 40 R HA -0.215 4.125 4.340 0.000 0.000 0.245 40 R C 2.485 178.805 176.300 0.034 0.000 1.137 40 R CA 1.954 58.075 56.100 0.034 0.000 0.947 40 R CB -1.573 28.738 30.300 0.019 0.000 0.865 40 R HN 0.366 nan 8.270 nan 0.000 0.437 41 C N 0.589 119.918 119.300 0.047 0.000 2.432 41 C HA -0.127 4.333 4.460 0.000 0.000 0.277 41 C C 2.623 177.636 174.990 0.037 0.000 1.249 41 C CA 0.577 59.618 59.018 0.039 0.000 1.725 41 C CB -1.197 26.574 27.740 0.052 0.000 2.028 41 C HN 0.514 nan 8.230 nan 0.000 0.477 42 F N 1.937 121.859 119.950 -0.047 0.000 2.069 42 F HA -0.182 4.345 4.527 0.000 0.000 0.298 42 F C 2.538 178.291 175.800 -0.078 0.000 1.113 42 F CA 1.800 59.757 58.000 -0.071 0.000 1.214 42 F CB -0.622 38.306 39.000 -0.119 0.000 0.978 42 F HN 0.100 nan 8.300 nan 0.000 0.474 43 R N 0.279 120.702 120.500 -0.129 0.000 2.185 43 R HA -0.217 4.123 4.340 0.000 0.000 0.247 43 R C 2.094 178.228 176.300 -0.277 0.000 1.159 43 R CA 1.967 57.939 56.100 -0.213 0.000 0.988 43 R CB -0.563 29.718 30.300 -0.031 0.000 0.871 43 R HN 0.540 nan 8.270 nan 0.000 0.458 44 E N -0.114 119.960 120.200 -0.211 0.000 2.076 44 E HA -0.113 4.237 4.350 0.000 0.000 0.190 44 E C 1.977 178.416 176.600 -0.267 0.000 0.979 44 E CA 0.621 56.910 56.400 -0.185 0.000 0.807 44 E CB 0.181 29.823 29.700 -0.096 0.000 0.761 44 E HN 0.283 nan 8.360 nan 0.000 0.454 45 Q N 0.049 119.685 119.800 -0.274 0.000 2.432 45 Q HA 0.083 4.423 4.340 0.000 0.000 0.205 45 Q C 2.071 177.867 176.000 -0.339 0.000 0.945 45 Q CA 0.643 56.306 55.803 -0.234 0.000 0.924 45 Q CB 0.071 28.759 28.738 -0.083 0.000 1.016 45 Q HN 0.184 nan 8.270 nan 0.000 0.503 46 A N 3.071 125.530 122.820 -0.602 0.000 1.906 46 A HA -0.227 4.093 4.320 0.000 0.000 0.222 46 A C -0.179 177.295 177.584 -0.184 0.000 1.282 46 A CA 2.296 54.009 52.037 -0.541 0.000 0.675 46 A CB -1.811 16.826 19.000 -0.605 0.000 0.838 46 A HN 0.330 nan 8.150 nan 0.000 0.469 47 P HA -0.152 nan 4.420 nan 0.000 0.220 47 P C 0.816 178.096 177.300 -0.034 0.000 1.148 47 P CA 1.796 64.803 63.100 -0.156 0.000 0.803 47 P CB -0.415 31.147 31.700 -0.230 0.000 0.782 48 H N -0.998 118.039 119.070 -0.056 0.000 2.497 48 H HA 0.169 4.725 4.556 0.000 0.000 0.282 48 H C 2.142 177.458 175.328 -0.021 0.000 1.003 48 H CA 0.223 56.248 56.048 -0.037 0.000 1.307 48 H CB 0.010 29.750 29.762 -0.036 0.000 1.437 48 H HN 0.098 nan 8.280 nan 0.000 0.544 49 I N -0.642 119.997 120.570 0.115 0.000 2.480 49 I HA 0.095 4.265 4.170 0.000 0.000 0.251 49 I C 0.919 177.046 176.117 0.018 0.000 1.124 49 I CA 0.763 62.132 61.300 0.115 0.000 1.444 49 I CB 0.407 38.552 38.000 0.242 0.000 1.098 49 I HN 0.324 nan 8.210 nan 0.000 0.428 50 G N 1.655 110.448 108.800 -0.012 0.000 2.932 50 G HA2 -0.134 3.826 3.960 0.000 0.000 0.180 50 G HA3 -0.134 3.826 3.960 0.000 0.000 0.180 50 G C -0.694 173.983 174.900 -0.371 0.000 1.072 50 G CA -0.830 44.176 45.100 -0.156 0.000 0.997 50 G HN 0.099 nan 8.290 nan 0.000 0.541 51 F N 0.996 120.907 119.950 -0.064 0.000 2.646 51 F HA 0.513 5.040 4.527 0.000 0.000 0.364 51 F C 0.900 176.620 175.800 -0.133 0.000 1.137 51 F CA -0.771 57.195 58.000 -0.058 0.000 1.085 51 F CB 1.598 40.624 39.000 0.043 0.000 1.331 51 F HN 0.361 nan 8.300 nan 0.000 0.472 52 V N 0.709 120.575 119.914 -0.079 0.000 3.546 52 V HA 0.394 4.514 4.120 0.000 0.000 0.296 52 V C 0.719 176.581 176.094 -0.386 0.000 1.082 52 V CA -0.379 61.772 62.300 -0.250 0.000 1.086 52 V CB 0.901 32.506 31.823 -0.363 0.000 1.174 52 V HN 0.730 nan 8.190 nan 0.000 0.464 53 K N -0.372 119.732 120.400 -0.494 0.000 2.758 53 K HA 0.222 4.542 4.320 0.000 0.000 0.247 53 K C 0.589 176.897 176.600 -0.487 0.000 1.155 53 K CA 0.715 56.786 56.287 -0.360 0.000 1.011 53 K CB -0.154 32.268 32.500 -0.130 0.000 1.633 53 K HN 0.884 nan 8.250 nan 0.000 0.438 54 Y N 1.825 122.146 120.300 0.034 0.000 3.140 54 Y HA -0.308 4.242 4.550 0.000 0.000 0.216 54 Y C 0.073 175.991 175.900 0.031 0.000 1.147 54 Y CA 0.381 58.498 58.100 0.028 0.000 1.214 54 Y CB -2.825 35.650 38.460 0.024 0.000 1.280 54 Y HN 0.231 nan 8.280 nan 0.000 0.588 55 R N 0.000 120.590 120.500 0.149 0.000 0.000 55 R HA 0.000 4.340 4.340 0.000 0.000 0.000 55 R CA 0.000 56.172 56.100 0.119 0.000 0.000 55 R CB 0.000 30.337 30.300 0.061 0.000 0.000 55 R HN 0.000 nan 8.270 nan 0.000 0.000