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 3izr_1_o DATA FIRST_RESID 1 DATA SEQUENCE MPSHKTFRIK QKLAKKQRQN RPIPYWIRMR TDNTIRYNAK RRHWRRTKLG DATA SEQUENCE F 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 P HA 0.607 nan 4.420 nan 0.000 0.333 2 P C -0.655 176.614 177.300 -0.052 0.000 1.315 2 P CA -0.246 62.819 63.100 -0.058 0.000 0.746 2 P CB 0.377 32.016 31.700 -0.102 0.000 1.575 3 S N -1.970 113.696 115.700 -0.056 0.000 2.317 3 S HA 0.185 4.655 4.470 -0.000 0.000 0.144 3 S C -0.294 174.313 174.600 0.012 0.000 1.660 3 S CA -0.661 57.534 58.200 -0.009 0.000 1.273 3 S CB -1.031 62.170 63.200 0.001 0.000 1.330 3 S HN 0.630 nan 8.310 nan 0.000 0.395 4 H N 2.866 121.942 119.070 0.010 0.000 2.972 4 H HA -0.208 4.348 4.556 -0.000 0.000 0.245 4 H C 1.391 176.725 175.328 0.009 0.000 0.753 4 H CA 1.700 57.753 56.048 0.008 0.000 1.475 4 H CB 0.631 30.397 29.762 0.006 0.000 1.257 4 H HN 0.842 nan 8.280 nan 0.000 0.497 5 K N 2.410 122.450 120.400 -0.600 0.000 2.155 5 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 5 K C 0.860 177.406 176.600 -0.091 0.000 1.052 5 K CA 1.044 57.183 56.287 -0.247 0.000 0.948 5 K CB 0.219 32.609 32.500 -0.183 0.000 0.728 5 K HN 0.477 nan 8.250 nan 0.000 0.448 6 T N 0.240 114.778 114.554 -0.026 0.000 2.871 6 T HA -0.075 4.275 4.350 -0.000 0.000 0.296 6 T C 0.593 175.382 174.700 0.148 0.000 0.998 6 T CA -0.434 61.712 62.100 0.076 0.000 1.162 6 T CB -0.101 68.825 68.868 0.096 0.000 0.947 6 T HN 0.345 nan 8.240 nan 0.000 0.536 7 F N 5.212 125.151 119.950 -0.019 0.000 2.126 7 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 7 F C 2.328 178.120 175.800 -0.014 0.000 1.096 7 F CA 1.169 59.160 58.000 -0.016 0.000 1.255 7 F CB 0.075 39.066 39.000 -0.015 0.000 0.997 7 F HN 0.650 nan 8.300 nan 0.000 0.479 8 R N 0.756 121.393 120.500 0.229 0.000 2.073 8 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 8 R C 2.098 178.441 176.300 0.072 0.000 1.134 8 R CA 2.086 58.252 56.100 0.110 0.000 0.952 8 R CB -0.731 29.556 30.300 -0.022 0.000 0.850 8 R HN 0.387 nan 8.270 nan 0.000 0.433 9 I N 1.171 121.751 120.570 0.017 0.000 2.226 9 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 9 I C 2.508 178.632 176.117 0.012 0.000 1.100 9 I CA 1.208 62.480 61.300 -0.046 0.000 1.374 9 I CB -0.374 37.549 38.000 -0.128 0.000 1.057 9 I HN 0.041 nan 8.210 nan 0.000 0.413 10 K N 1.179 121.613 120.400 0.056 0.000 2.063 10 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 10 K C 2.296 178.915 176.600 0.033 0.000 1.048 10 K CA 1.553 57.868 56.287 0.046 0.000 0.928 10 K CB -0.327 32.202 32.500 0.048 0.000 0.713 10 K HN 0.258 nan 8.250 nan 0.000 0.442 11 Q N 1.005 120.840 119.800 0.058 0.000 2.046 11 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 11 Q C 1.665 177.691 176.000 0.043 0.000 0.975 11 Q CA 1.831 57.650 55.803 0.027 0.000 0.836 11 Q CB -0.036 28.760 28.738 0.097 0.000 0.896 11 Q HN 0.372 nan 8.270 nan 0.000 0.428 12 K N 0.241 120.679 120.400 0.063 0.000 2.097 12 K HA -0.062 4.257 4.320 -0.000 0.000 0.205 12 K C 2.377 179.017 176.600 0.066 0.000 1.050 12 K CA 0.963 57.287 56.287 0.062 0.000 0.938 12 K CB -0.123 32.414 32.500 0.061 0.000 0.718 12 K HN 0.231 nan 8.250 nan 0.000 0.442 13 L N 0.667 121.927 121.223 0.062 0.000 2.012 13 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 13 L C 2.670 179.575 176.870 0.058 0.000 1.073 13 L CA 1.313 56.199 54.840 0.078 0.000 0.748 13 L CB -0.761 41.345 42.059 0.079 0.000 0.891 13 L HN 0.190 nan 8.230 nan 0.000 0.431 14 A N -0.170 122.671 122.820 0.035 0.000 1.933 14 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 14 A C 2.439 180.037 177.584 0.022 0.000 1.175 14 A CA 1.621 53.669 52.037 0.019 0.000 0.628 14 A CB -0.451 18.544 19.000 -0.008 0.000 0.814 14 A HN 0.234 nan 8.150 nan 0.000 0.444 15 K N 0.255 120.672 120.400 0.029 0.000 2.032 15 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 15 K C 1.848 178.473 176.600 0.043 0.000 1.048 15 K CA 2.113 58.420 56.287 0.035 0.000 0.927 15 K CB -0.270 32.255 32.500 0.043 0.000 0.712 15 K HN 0.347 nan 8.250 nan 0.000 0.441 16 K N 0.955 121.388 120.400 0.055 0.000 2.097 16 K HA -0.127 4.192 4.320 -0.000 0.000 0.206 16 K C 2.248 178.879 176.600 0.052 0.000 1.049 16 K CA 1.378 57.700 56.287 0.059 0.000 0.933 16 K CB -0.148 32.399 32.500 0.078 0.000 0.717 16 K HN 0.290 nan 8.250 nan 0.000 0.442 17 Q N 0.595 120.424 119.800 0.050 0.000 2.050 17 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 17 Q C 2.227 178.246 176.000 0.031 0.000 0.980 17 Q CA 1.543 57.371 55.803 0.041 0.000 0.840 17 Q CB -0.028 28.731 28.738 0.035 0.000 0.898 17 Q HN 0.211 nan 8.270 nan 0.000 0.424 18 R N 0.156 120.671 120.500 0.027 0.000 2.096 18 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 18 R C 2.371 178.689 176.300 0.030 0.000 1.127 18 R CA 1.757 57.871 56.100 0.024 0.000 0.968 18 R CB -0.158 30.153 30.300 0.019 0.000 0.861 18 R HN 0.409 nan 8.270 nan 0.000 0.440 19 Q N 0.614 120.434 119.800 0.034 0.000 2.124 19 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 19 Q C -0.176 175.845 176.000 0.035 0.000 0.977 19 Q CA 1.333 57.158 55.803 0.036 0.000 0.850 19 Q CB 0.054 28.816 28.738 0.039 0.000 0.901 19 Q HN 0.417 nan 8.270 nan 0.000 0.429 20 N N 1.484 120.207 118.700 0.038 0.000 2.895 20 N HA 0.067 4.807 4.740 -0.000 0.000 0.277 20 N C -0.702 174.829 175.510 0.034 0.000 1.185 20 N CA -0.222 52.852 53.050 0.040 0.000 1.106 20 N CB 0.443 38.961 38.487 0.051 0.000 1.422 20 N HN 0.068 nan 8.380 nan 0.000 0.521 21 R N 1.573 122.090 120.500 0.028 0.000 2.888 21 R HA 0.529 4.869 4.340 -0.000 0.000 0.264 21 R C -2.786 173.524 176.300 0.016 0.000 1.045 21 R CA -1.804 54.311 56.100 0.025 0.000 0.962 21 R CB 1.499 31.816 30.300 0.028 0.000 1.210 21 R HN 0.137 nan 8.270 nan 0.000 0.479 22 P HA 0.137 nan 4.420 nan 0.000 0.274 22 P C 0.097 177.395 177.300 -0.003 0.000 1.237 22 P CA -0.446 62.651 63.100 -0.004 0.000 0.793 22 P CB 0.515 32.214 31.700 -0.003 0.000 0.977 23 I N 1.929 122.477 120.570 -0.035 0.000 3.269 23 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 23 I C -2.422 173.673 176.117 -0.038 0.000 1.152 23 I CA -2.300 58.965 61.300 -0.058 0.000 1.263 23 I CB 0.807 38.745 38.000 -0.104 0.000 1.439 23 I HN 0.221 nan 8.210 nan 0.000 0.637 24 P HA 0.181 nan 4.420 nan 0.000 0.306 24 P C -0.079 177.209 177.300 -0.019 0.000 1.415 24 P CA -0.364 62.772 63.100 0.060 0.000 0.959 24 P CB 1.178 32.998 31.700 0.200 0.000 1.003 25 Y N 5.625 125.926 120.300 0.002 0.000 2.182 25 Y HA -0.361 4.189 4.550 -0.000 0.000 0.253 25 Y C 1.994 177.876 175.900 -0.030 0.000 1.302 25 Y CA 2.887 60.990 58.100 0.006 0.000 1.057 25 Y CB -0.794 37.707 38.460 0.068 0.000 0.863 25 Y HN 0.510 nan 8.280 nan 0.000 0.517 26 W N 1.706 123.090 121.300 0.140 0.000 2.277 26 W HA -0.364 4.296 4.660 -0.000 0.000 0.330 26 W C 2.227 178.724 176.519 -0.036 0.000 1.263 26 W CA 1.869 59.246 57.345 0.053 0.000 1.211 26 W CB -2.076 27.441 29.460 0.095 0.000 1.167 26 W HN 0.459 nan 8.180 nan 0.000 0.459 27 I N 2.513 122.277 120.570 -1.345 0.000 2.440 27 I HA -0.417 3.753 4.170 -0.000 0.000 0.262 27 I C 2.592 178.447 176.117 -0.437 0.000 1.117 27 I CA 3.071 63.860 61.300 -0.850 0.000 1.413 27 I CB -0.940 36.557 38.000 -0.839 0.000 1.093 27 I HN 0.320 nan 8.210 nan 0.000 0.452 28 R N 0.850 121.122 120.500 -0.379 0.000 2.148 28 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 28 R C 1.809 177.980 176.300 -0.216 0.000 1.103 28 R CA 1.987 57.921 56.100 -0.277 0.000 0.983 28 R CB -0.484 29.633 30.300 -0.306 0.000 0.874 28 R HN 0.505 nan 8.270 nan 0.000 0.451 29 M N 0.603 120.087 119.600 -0.194 0.000 2.429 29 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 29 M C 1.789 178.069 176.300 -0.032 0.000 1.120 29 M CA 0.533 55.780 55.300 -0.088 0.000 1.173 29 M CB 0.103 32.694 32.600 -0.014 0.000 1.343 29 M HN 0.072 nan 8.290 nan 0.000 0.464 30 R N 0.819 121.306 120.500 -0.022 0.000 4.779 30 R HA 0.060 4.400 4.340 -0.000 0.000 0.217 30 R C 0.220 176.518 176.300 -0.004 0.000 1.934 30 R CA 0.503 56.616 56.100 0.022 0.000 1.623 30 R CB -0.131 30.202 30.300 0.054 0.000 1.364 30 R HN 0.018 nan 8.270 nan 0.000 0.799 31 T N -0.140 114.402 114.554 -0.019 0.000 2.975 31 T HA 0.107 4.457 4.350 -0.000 0.000 0.261 31 T C -0.317 174.353 174.700 -0.050 0.000 0.984 31 T CA 0.096 62.163 62.100 -0.054 0.000 0.911 31 T CB 0.224 69.042 68.868 -0.083 0.000 1.127 31 T HN 0.600 nan 8.240 nan 0.000 0.514 32 D N 1.754 122.136 120.400 -0.030 0.000 3.624 32 D HA -0.132 4.508 4.640 -0.000 0.000 0.176 32 D C -0.612 175.669 176.300 -0.032 0.000 1.162 32 D CA 0.824 54.808 54.000 -0.026 0.000 1.089 32 D CB -1.058 39.728 40.800 -0.023 0.000 0.579 32 D HN 0.522 nan 8.370 nan 0.000 0.658 33 N N -0.054 118.626 118.700 -0.033 0.000 2.405 33 N HA 0.559 5.299 4.740 -0.000 0.000 0.274 33 N C -1.252 174.241 175.510 -0.028 0.000 1.170 33 N CA -0.257 52.776 53.050 -0.029 0.000 0.848 33 N CB 2.726 41.201 38.487 -0.021 0.000 1.629 33 N HN 0.671 nan 8.380 nan 0.000 0.481 34 T N 0.226 114.766 114.554 -0.025 0.000 3.510 34 T HA -0.002 4.348 4.350 -0.000 0.000 0.438 34 T C -1.460 173.236 174.700 -0.007 0.000 1.204 34 T CA -0.811 61.279 62.100 -0.017 0.000 1.043 34 T CB 0.046 68.897 68.868 -0.027 0.000 1.406 34 T HN 0.571 nan 8.240 nan 0.000 0.427 35 I N 5.589 126.164 120.570 0.009 0.000 2.992 35 I HA 0.223 4.393 4.170 -0.000 0.000 0.309 35 I C 0.806 176.999 176.117 0.126 0.000 1.170 35 I CA 0.259 61.592 61.300 0.055 0.000 1.862 35 I CB -0.303 37.704 38.000 0.013 0.000 1.579 35 I HN 0.405 nan 8.210 nan 0.000 0.885 36 R N 6.097 126.643 120.500 0.077 0.000 2.824 36 R HA -0.041 4.299 4.340 -0.000 0.000 0.240 36 R C -0.752 175.597 176.300 0.082 0.000 1.548 36 R CA 0.196 56.321 56.100 0.043 0.000 1.119 36 R CB -0.751 29.515 30.300 -0.057 0.000 1.189 36 R HN 0.574 nan 8.270 nan 0.000 0.596 37 Y N 4.422 124.697 120.300 -0.042 0.000 2.880 37 Y HA -0.110 4.440 4.550 -0.000 0.000 0.386 37 Y C 1.511 177.395 175.900 -0.026 0.000 1.172 37 Y CA -0.489 57.593 58.100 -0.030 0.000 1.770 37 Y CB -0.200 38.245 38.460 -0.024 0.000 1.809 37 Y HN 0.597 nan 8.280 nan 0.000 0.472 38 N N 1.568 120.267 118.700 -0.003 0.000 1.162 38 N HA -0.488 4.252 4.740 -0.000 0.000 0.122 38 N C 1.202 176.727 175.510 0.026 0.000 0.238 38 N CA 3.166 56.212 53.050 -0.006 0.000 1.011 38 N CB -0.757 37.706 38.487 -0.040 0.000 1.065 38 N HN 0.652 nan 8.380 nan 0.000 1.147 39 A N -2.020 120.819 122.820 0.031 0.000 3.441 39 A HA -0.135 4.185 4.320 -0.000 0.000 0.197 39 A C 0.958 178.566 177.584 0.040 0.000 0.732 39 A CA 0.794 52.864 52.037 0.055 0.000 2.245 39 A CB -1.715 17.322 19.000 0.061 0.000 0.510 39 A HN 0.553 nan 8.150 nan 0.000 0.589 40 K N 0.724 121.141 120.400 0.029 0.000 2.743 40 K HA 0.089 4.409 4.320 -0.000 0.000 0.219 40 K C 0.561 177.182 176.600 0.035 0.000 1.003 40 K CA 0.208 56.513 56.287 0.029 0.000 1.156 40 K CB -0.194 32.321 32.500 0.024 0.000 0.932 40 K HN 0.458 nan 8.250 nan 0.000 0.490 41 R N 2.448 122.971 120.500 0.038 0.000 2.202 41 R HA 0.105 4.445 4.340 -0.000 0.000 0.334 41 R C -0.422 175.922 176.300 0.073 0.000 1.036 41 R CA -0.364 55.764 56.100 0.048 0.000 0.878 41 R CB 0.495 30.815 30.300 0.035 0.000 1.067 41 R HN 0.226 nan 8.270 nan 0.000 0.457 42 R N 1.506 122.060 120.500 0.090 0.000 2.854 42 R HA 0.401 4.741 4.340 -0.000 0.000 0.271 42 R C -1.325 175.079 176.300 0.173 0.000 0.996 42 R CA -0.881 55.288 56.100 0.114 0.000 0.961 42 R CB 1.302 31.651 30.300 0.082 0.000 1.182 42 R HN 0.525 nan 8.270 nan 0.000 0.479 43 H N 1.152 120.265 119.070 0.072 0.000 2.569 43 H HA 0.236 4.791 4.556 -0.000 0.000 0.357 43 H C 0.241 175.644 175.328 0.125 0.000 1.153 43 H CA -0.802 55.314 56.048 0.113 0.000 1.193 43 H CB 0.939 30.725 29.762 0.041 0.000 1.602 43 H HN 0.809 nan 8.280 nan 0.000 0.523 44 W N 4.012 125.090 121.300 -0.370 0.000 2.355 44 W HA -0.068 4.592 4.660 0.000 0.000 0.309 44 W C 0.858 177.341 176.519 -0.060 0.000 1.206 44 W CA 0.580 57.808 57.345 -0.195 0.000 1.284 44 W CB -0.771 28.564 29.460 -0.208 0.000 1.145 44 W HN 0.463 nan 8.180 nan 0.000 0.502 45 R N 1.408 121.300 120.500 -1.014 0.000 2.092 45 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 45 R C 1.330 177.531 176.300 -0.165 0.000 1.119 45 R CA 1.479 57.226 56.100 -0.588 0.000 0.970 45 R CB -0.432 29.473 30.300 -0.658 0.000 0.864 45 R HN 0.475 nan 8.270 nan 0.000 0.440 46 R N -0.438 120.062 120.500 0.000 0.000 2.943 46 R HA 0.348 4.688 4.340 -0.000 0.000 0.246 46 R C 0.160 176.450 176.300 -0.017 0.000 1.201 46 R CA 0.005 56.078 56.100 -0.044 0.000 1.056 46 R CB 0.272 30.512 30.300 -0.101 0.000 1.243 46 R HN 0.065 nan 8.270 nan 0.000 0.498 47 T N -1.492 113.044 114.554 -0.030 0.000 0.664 47 T HA -0.290 4.060 4.350 -0.000 0.000 0.760 47 T C -0.484 174.204 174.700 -0.019 0.000 0.985 47 T CA 0.955 63.041 62.100 -0.023 0.000 3.980 47 T CB -0.780 68.080 68.868 -0.014 0.000 2.256 47 T HN 0.783 nan 8.240 nan 0.000 0.402 48 K N -0.629 119.757 120.400 -0.023 0.000 2.572 48 K HA 0.708 5.028 4.320 -0.000 0.000 0.263 48 K C -1.262 175.310 176.600 -0.047 0.000 0.932 48 K CA -0.689 55.580 56.287 -0.030 0.000 0.838 48 K CB 1.723 34.193 32.500 -0.050 0.000 1.366 48 K HN 0.744 nan 8.250 nan 0.000 0.425 49 L N 2.001 123.201 121.223 -0.038 0.000 2.367 49 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 49 L C 0.275 177.014 176.870 -0.218 0.000 1.129 49 L CA 0.597 55.402 54.840 -0.058 0.000 0.839 49 L CB 0.794 42.874 42.059 0.036 0.000 1.133 49 L HN 0.705 nan 8.230 nan 0.000 0.453 50 G N 3.408 112.055 108.800 -0.256 0.000 2.476 50 G HA2 0.404 4.364 3.960 -0.000 0.000 0.286 50 G HA3 0.404 4.364 3.960 -0.000 0.000 0.286 50 G C -0.518 174.216 174.900 -0.277 0.000 1.177 50 G CA -0.551 44.320 45.100 -0.382 0.000 0.870 50 G HN 0.433 nan 8.290 nan 0.000 0.528 51 F N 0.000 119.962 119.950 0.020 0.000 2.286 51 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 51 F CA 0.000 58.014 58.000 0.023 0.000 1.383 51 F CB 0.000 39.013 39.000 0.021 0.000 1.145 51 F HN 0.000 nan 8.300 nan 0.000 0.574