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 3oh7_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.864 176.870 -0.010 0.000 1.165 9 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 9 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 10 L N 2.426 123.640 121.223 -0.014 0.000 2.325 10 L HA 0.701 5.041 4.340 0.000 0.000 0.279 10 L C -0.933 175.925 176.870 -0.020 0.000 1.054 10 L CA -0.796 54.033 54.840 -0.019 0.000 0.804 10 L CB 1.737 43.781 42.059 -0.024 0.000 1.200 10 L HN 0.471 nan 8.230 nan 0.000 0.436 11 L N 1.710 122.920 121.223 -0.021 0.000 2.277 11 L HA 0.674 5.014 4.340 0.000 0.000 0.254 11 L C -0.563 176.296 176.870 -0.017 0.000 1.044 11 L CA -0.341 54.491 54.840 -0.013 0.000 0.842 11 L CB 2.490 44.544 42.059 -0.009 0.000 1.422 11 L HN 0.918 nan 8.230 nan 0.000 0.422 12 E N -0.737 119.471 120.200 0.012 0.000 2.416 12 E HA 0.452 4.802 4.350 0.000 0.000 0.280 12 E C -1.800 174.879 176.600 0.131 0.000 1.055 12 E CA -0.761 55.666 56.400 0.046 0.000 0.825 12 E CB 1.436 31.157 29.700 0.035 0.000 1.312 12 E HN 0.343 nan 8.360 nan 0.000 0.452 13 C N 1.357 120.709 119.300 0.086 0.000 2.319 13 C HA 0.757 5.217 4.460 0.000 0.000 0.323 13 C C -0.067 174.905 174.990 -0.030 0.000 1.277 13 C CA -0.479 58.531 59.018 -0.014 0.000 1.517 13 C CB 0.880 28.478 27.740 -0.238 0.000 2.206 13 C HN 0.679 nan 8.230 nan 0.000 0.486 14 T N 2.016 116.553 114.554 -0.028 0.000 2.824 14 T HA 0.323 4.673 4.350 0.000 0.000 0.280 14 T C -0.027 174.655 174.700 -0.030 0.000 0.995 14 T CA -0.150 61.822 62.100 -0.215 0.000 1.009 14 T CB 0.684 69.332 68.868 -0.367 0.000 0.955 14 T HN 0.835 nan 8.240 nan 0.000 0.452 15 E N 2.037 122.180 120.200 -0.094 0.000 2.521 15 E HA -0.012 4.338 4.350 0.000 0.000 0.269 15 E C -0.596 175.875 176.600 -0.216 0.000 1.182 15 E CA 0.098 56.303 56.400 -0.325 0.000 1.053 15 E CB 0.289 29.902 29.700 -0.145 0.000 1.013 15 E HN 0.717 nan 8.360 nan 0.000 0.470 16 C N 3.927 123.115 119.300 -0.186 0.000 2.184 16 C HA 0.328 4.788 4.460 0.000 0.000 0.328 16 C C -0.015 174.932 174.990 -0.072 0.000 1.081 16 C CA -0.439 58.511 59.018 -0.113 0.000 1.533 16 C CB -0.702 26.978 27.740 -0.100 0.000 1.905 16 C HN 0.710 nan 8.230 nan 0.000 0.439 17 K N 1.640 122.004 120.400 -0.061 0.000 3.262 17 K HA -0.088 4.232 4.320 0.000 0.000 0.262 17 K C 0.292 176.867 176.600 -0.042 0.000 1.374 17 K CA 0.601 56.863 56.287 -0.041 0.000 0.822 17 K CB -0.787 31.694 32.500 -0.032 0.000 1.811 17 K HN 0.877 nan 8.250 nan 0.000 0.517 18 R N -0.486 119.977 120.500 -0.062 0.000 3.444 18 R HA 0.433 4.773 4.340 0.000 0.000 0.255 18 R C 1.285 177.527 176.300 -0.096 0.000 1.246 18 R CA -0.721 55.344 56.100 -0.057 0.000 0.990 18 R CB 0.253 30.527 30.300 -0.044 0.000 1.503 18 R HN 0.013 nan 8.270 nan 0.000 0.449 19 R N 1.199 121.645 120.500 -0.090 0.000 1.802 19 R HA 0.145 4.485 4.340 0.000 0.000 0.149 19 R C 0.598 176.694 176.300 -0.341 0.000 1.595 19 R CA -0.272 55.749 56.100 -0.132 0.000 1.574 19 R CB -1.256 29.040 30.300 -0.007 0.000 0.923 19 R HN 0.657 nan 8.270 nan 0.000 0.524 20 N N -0.067 118.537 118.700 -0.159 0.000 5.156 20 N HA -0.280 4.460 4.740 0.000 0.000 0.358 20 N C -1.304 173.933 175.510 -0.456 0.000 0.992 20 N CA 1.601 54.583 53.050 -0.114 0.000 2.779 20 N CB 0.001 38.532 38.487 0.072 0.000 0.497 20 N HN 0.418 nan 8.380 nan 0.000 0.808 21 Y N -2.017 118.299 120.300 0.027 0.000 2.705 21 Y HA 0.572 5.122 4.550 0.000 0.000 0.332 21 Y C 0.567 176.360 175.900 -0.179 0.000 1.221 21 Y CA 0.025 58.087 58.100 -0.063 0.000 1.059 21 Y CB 1.301 39.736 38.460 -0.040 0.000 1.298 21 Y HN 0.595 nan 8.280 nan 0.000 0.459 22 A N -0.609 122.155 122.820 -0.094 0.000 2.189 22 A HA 0.386 4.706 4.320 0.000 0.000 0.177 22 A C 0.280 177.797 177.584 -0.112 0.000 1.745 22 A CA 0.568 52.463 52.037 -0.238 0.000 1.284 22 A CB -0.493 17.972 19.000 -0.893 0.000 1.508 22 A HN 1.452 nan 8.150 nan 0.000 0.440 23 T N -1.164 113.346 114.554 -0.073 0.000 0.543 23 T HA 0.020 4.370 4.350 0.000 0.000 0.774 23 T C -0.503 174.168 174.700 -0.049 0.000 0.992 23 T CA 1.327 63.398 62.100 -0.048 0.000 4.076 23 T CB -0.546 68.294 68.868 -0.045 0.000 2.302 23 T HN 0.907 nan 8.240 nan 0.000 0.398 24 E N 2.155 122.332 120.200 -0.038 0.000 1.933 24 E HA 0.609 4.959 4.350 0.000 0.000 0.195 24 E C -1.127 175.461 176.600 -0.020 0.000 1.449 24 E CA -0.509 55.874 56.400 -0.030 0.000 0.963 24 E CB 1.105 30.782 29.700 -0.037 0.000 1.872 24 E HN 1.035 nan 8.360 nan 0.000 0.557 25 K N 1.191 121.583 120.400 -0.013 0.000 2.670 25 K HA 0.478 4.798 4.320 0.000 0.000 0.274 25 K C -0.608 175.990 176.600 -0.004 0.000 1.068 25 K CA -0.772 55.510 56.287 -0.009 0.000 0.967 25 K CB 0.772 33.267 32.500 -0.008 0.000 1.297 25 K HN 0.113 nan 8.250 nan 0.000 0.477 26 N N 2.021 120.720 118.700 -0.002 0.000 2.297 26 N HA 0.093 4.833 4.740 0.000 0.000 0.232 26 N C 0.061 175.571 175.510 0.000 0.000 1.311 26 N CA -0.118 52.933 53.050 0.001 0.000 0.897 26 N CB 0.503 38.991 38.487 0.002 0.000 1.137 26 N HN 0.544 nan 8.380 nan 0.000 0.449 27 K N 0.933 121.334 120.400 0.002 0.000 2.564 27 K HA 0.191 4.511 4.320 0.000 0.000 0.205 27 K C 0.492 177.093 176.600 0.002 0.000 1.053 27 K CA -0.319 55.969 56.287 0.001 0.000 1.072 27 K CB 1.153 33.654 32.500 0.001 0.000 0.822 27 K HN 0.520 nan 8.250 nan 0.000 0.497 28 R N 0.753 121.254 120.500 0.002 0.000 2.921 28 R HA -0.371 3.969 4.340 0.000 0.000 0.193 28 R C 1.397 177.699 176.300 0.003 0.000 0.860 28 R CA 2.392 58.493 56.100 0.002 0.000 1.474 28 R CB -1.148 29.152 30.300 0.001 0.000 0.643 28 R HN 0.225 nan 8.270 nan 0.000 0.634 29 N N 0.255 118.956 118.700 0.002 0.000 1.997 29 N HA -0.096 4.644 4.740 0.000 0.000 0.198 29 N C -0.097 175.415 175.510 0.003 0.000 1.070 29 N CA 2.082 55.134 53.050 0.002 0.000 0.864 29 N CB -0.737 37.751 38.487 0.002 0.000 1.066 29 N HN 0.669 nan 8.380 nan 0.000 0.425 30 T N 1.082 115.637 114.554 0.003 0.000 2.830 30 T HA -0.014 4.336 4.350 0.000 0.000 0.282 30 T C -2.504 172.199 174.700 0.004 0.000 1.024 30 T CA -0.921 61.181 62.100 0.003 0.000 1.144 30 T CB -0.234 68.636 68.868 0.003 0.000 1.035 30 T HN 0.157 nan 8.240 nan 0.000 0.507 31 P HA -0.150 nan 4.420 nan 0.000 0.143 31 P C -0.322 176.982 177.300 0.007 0.000 0.769 31 P CA 0.893 63.997 63.100 0.006 0.000 1.101 31 P CB -0.416 31.288 31.700 0.007 0.000 1.400 32 N N 2.374 121.078 118.700 0.006 0.000 2.277 32 N HA 0.652 5.392 4.740 0.000 0.000 0.286 32 N C -1.405 174.110 175.510 0.007 0.000 1.140 32 N CA -0.589 52.465 53.050 0.007 0.000 0.799 32 N CB 1.469 39.959 38.487 0.006 0.000 1.596 32 N HN -0.157 nan 8.380 nan 0.000 0.473 33 K N 2.625 123.031 120.400 0.009 0.000 2.994 33 K HA 0.166 4.486 4.320 0.000 0.000 0.344 33 K C -0.937 175.670 176.600 0.011 0.000 1.242 33 K CA -0.524 55.768 56.287 0.009 0.000 0.985 33 K CB -0.062 32.443 32.500 0.008 0.000 1.310 33 K HN 0.773 nan 8.250 nan 0.000 0.413 34 L N 0.993 122.223 121.223 0.013 0.000 3.730 34 L HA -0.248 4.092 4.340 0.000 0.000 0.410 34 L C 0.139 177.019 176.870 0.017 0.000 1.234 34 L CA 1.046 55.895 54.840 0.014 0.000 0.911 34 L CB -0.498 41.568 42.059 0.012 0.000 1.942 34 L HN 0.718 nan 8.230 nan 0.000 0.860 35 E N 1.740 121.951 120.200 0.018 0.000 2.289 35 E HA 0.577 4.927 4.350 0.000 0.000 0.278 35 E C -0.189 176.428 176.600 0.028 0.000 1.032 35 E CA -0.511 55.901 56.400 0.021 0.000 0.854 35 E CB 1.176 30.886 29.700 0.017 0.000 1.046 35 E HN 0.392 nan 8.360 nan 0.000 0.409 36 L N 0.919 122.163 121.223 0.035 0.000 2.505 36 L HA 0.761 5.101 4.340 0.000 0.000 0.266 36 L C -1.190 175.720 176.870 0.066 0.000 0.954 36 L CA -1.138 53.732 54.840 0.051 0.000 0.852 36 L CB 1.868 43.954 42.059 0.044 0.000 1.282 36 L HN 0.371 nan 8.230 nan 0.000 0.403 37 R N 1.822 122.380 120.500 0.097 0.000 2.837 37 R HA 0.540 4.880 4.340 0.000 0.000 0.271 37 R C -1.115 175.310 176.300 0.209 0.000 0.993 37 R CA -0.820 55.353 56.100 0.122 0.000 0.931 37 R CB 2.160 32.522 30.300 0.104 0.000 1.206 37 R HN 0.689 nan 8.270 nan 0.000 0.474 38 K N 1.471 121.999 120.400 0.213 0.000 2.249 38 K HA 0.319 4.639 4.320 0.000 0.000 0.280 38 K C -1.402 175.465 176.600 0.446 0.000 1.033 38 K CA -0.151 56.308 56.287 0.287 0.000 0.946 38 K CB 0.601 33.208 32.500 0.178 0.000 1.005 38 K HN 0.651 nan 8.250 nan 0.000 0.469 39 Y N 2.641 123.188 120.300 0.411 0.000 2.521 39 Y HA 0.196 4.746 4.550 0.000 0.000 0.326 39 Y C -1.360 174.660 175.900 0.201 0.000 1.176 39 Y CA -1.238 57.002 58.100 0.233 0.000 1.079 39 Y CB 0.926 39.343 38.460 -0.072 0.000 1.341 39 Y HN 0.761 nan 8.280 nan 0.000 0.456 40 C N 9.029 127.994 119.300 -0.559 0.000 2.514 40 C HA 0.707 5.167 4.460 0.000 0.000 0.392 40 C C -2.446 172.521 174.990 -0.038 0.000 1.294 40 C CA -1.353 57.399 59.018 -0.444 0.000 1.957 40 C CB 0.051 27.327 27.740 -0.774 0.000 2.541 40 C HN 0.618 nan 8.230 nan 0.000 0.569 41 P HA 0.204 nan 4.420 nan 0.000 0.292 41 P C 0.391 177.894 177.300 0.339 0.000 1.308 41 P CA -0.704 62.576 63.100 0.301 0.000 0.933 41 P CB 0.945 32.831 31.700 0.310 0.000 1.217 42 W N 0.865 122.195 121.300 0.050 0.000 2.538 42 W HA -0.040 4.620 4.660 -0.000 0.000 0.254 42 W C -0.167 176.370 176.519 0.030 0.000 1.249 42 W CA -0.082 57.279 57.345 0.028 0.000 1.253 42 W CB 0.268 29.747 29.460 0.031 0.000 1.130 42 W HN 0.133 nan 8.180 nan 0.000 0.618 43 C N 2.237 121.667 119.300 0.216 0.000 2.379 43 C HA 0.410 4.870 4.460 0.000 0.000 0.476 43 C C 0.774 175.793 174.990 0.049 0.000 1.068 43 C CA -0.374 58.697 59.018 0.089 0.000 1.406 43 C CB -1.485 26.306 27.740 0.085 0.000 1.496 43 C HN 0.486 nan 8.230 nan 0.000 0.551 44 R N 0.920 121.424 120.500 0.006 0.000 3.528 44 R HA -0.116 4.224 4.340 0.000 0.000 0.115 44 R C -1.058 175.261 176.300 0.033 0.000 0.737 44 R CA 1.291 57.389 56.100 -0.003 0.000 1.165 44 R CB -0.665 29.640 30.300 0.007 0.000 0.804 44 R HN 0.445 nan 8.270 nan 0.000 0.627 45 K N -0.131 120.316 120.400 0.078 0.000 2.738 45 K HA 0.179 4.499 4.320 0.000 0.000 0.278 45 K C -1.492 175.225 176.600 0.196 0.000 1.069 45 K CA -0.028 56.334 56.287 0.125 0.000 0.942 45 K CB 0.499 33.064 32.500 0.108 0.000 1.381 45 K HN 0.675 nan 8.250 nan 0.000 0.399 46 H N 0.230 119.340 119.070 0.067 0.000 2.745 46 H HA 0.534 5.090 4.556 0.000 0.000 0.373 46 H C 0.082 175.430 175.328 0.034 0.000 1.226 46 H CA 0.285 56.368 56.048 0.059 0.000 1.435 46 H CB 0.344 30.162 29.762 0.093 0.000 1.461 46 H HN 0.652 nan 8.280 nan 0.000 0.616 47 T N -1.942 112.763 114.554 0.251 0.000 2.693 47 T HA 0.406 4.756 4.350 0.000 0.000 0.278 47 T C 0.856 175.577 174.700 0.034 0.000 0.994 47 T CA -0.186 61.947 62.100 0.055 0.000 1.033 47 T CB 0.814 69.632 68.868 -0.083 0.000 1.342 47 T HN 0.606 nan 8.240 nan 0.000 0.538 48 V N -0.963 118.880 119.914 -0.118 0.000 3.263 48 V HA 0.297 4.417 4.120 0.000 0.000 0.248 48 V C 0.100 176.221 176.094 0.046 0.000 1.145 48 V CA 0.852 63.153 62.300 0.002 0.000 1.107 48 V CB -1.873 29.948 31.823 -0.004 0.000 0.797 48 V HN 1.117 nan 8.190 nan 0.000 0.467 49 H N 1.144 120.225 119.070 0.018 0.000 3.766 49 H HA -0.074 4.482 4.556 0.000 0.000 0.272 49 H C 0.033 175.345 175.328 -0.028 0.000 0.687 49 H CA 0.810 56.839 56.048 -0.032 0.000 0.794 49 H CB -0.169 29.551 29.762 -0.069 0.000 1.335 49 H HN 0.497 nan 8.280 nan 0.000 0.304 50 R N 2.611 123.154 120.500 0.071 0.000 2.797 50 R HA 0.235 4.575 4.340 0.000 0.000 0.251 50 R C 0.890 177.219 176.300 0.048 0.000 1.107 50 R CA -0.637 55.490 56.100 0.045 0.000 1.084 50 R CB 0.924 31.238 30.300 0.024 0.000 1.205 50 R HN 0.810 nan 8.270 nan 0.000 0.515 51 E N 0.314 120.537 120.200 0.039 0.000 3.368 51 E HA 0.219 4.569 4.350 0.000 0.000 0.320 51 E C -0.532 176.105 176.600 0.062 0.000 1.507 51 E CA -0.484 55.939 56.400 0.039 0.000 1.600 51 E CB 0.293 30.009 29.700 0.027 0.000 1.117 51 E HN 0.096 nan 8.360 nan 0.000 0.726 52 V N -2.086 117.862 119.914 0.057 0.000 2.181 52 V HA 0.442 4.562 4.120 0.000 0.000 0.313 52 V C -0.533 175.590 176.094 0.048 0.000 1.682 52 V CA 0.007 62.350 62.300 0.072 0.000 0.763 52 V CB 0.084 31.988 31.823 0.136 0.000 1.210 52 V HN 1.341 nan 8.190 nan 0.000 0.289 53 K N 0.000 120.412 120.400 0.021 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543