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 1ovv_1_F DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.172 176.300 -0.214 0.000 2.045 1 D CA 0.000 53.854 54.000 -0.243 0.000 0.868 1 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 2 Y N 2.031 122.338 120.300 0.012 0.000 2.181 2 Y HA -0.104 4.447 4.550 0.001 0.000 0.284 2 Y C 2.245 178.156 175.900 0.017 0.000 1.179 2 Y CA 1.089 59.197 58.100 0.013 0.000 1.179 2 Y CB -1.179 37.287 38.460 0.011 0.000 0.973 2 Y HN 0.030 nan 8.280 nan 0.000 0.519 3 L N 0.499 121.526 121.223 -0.328 0.000 2.042 3 L HA -0.216 4.124 4.340 0.000 0.000 0.210 3 L C 2.711 179.547 176.870 -0.057 0.000 1.076 3 L CA 1.881 56.639 54.840 -0.137 0.000 0.749 3 L CB -0.449 41.450 42.059 -0.267 0.000 0.893 3 L HN 0.306 nan 8.230 nan 0.000 0.432 4 R N -0.937 119.506 120.500 -0.094 0.000 2.119 4 R HA -0.083 4.257 4.340 0.000 0.000 0.222 4 R C 2.022 178.323 176.300 0.002 0.000 1.088 4 R CA 0.548 56.625 56.100 -0.038 0.000 0.984 4 R CB -0.220 30.050 30.300 -0.049 0.000 0.884 4 R HN 0.241 nan 8.270 nan 0.000 0.447 5 E N 1.369 121.579 120.200 0.017 0.000 2.106 5 E HA -0.058 4.292 4.350 0.000 0.000 0.192 5 E C 2.092 178.723 176.600 0.053 0.000 0.984 5 E CA 0.765 57.190 56.400 0.041 0.000 0.806 5 E CB -0.101 29.640 29.700 0.070 0.000 0.750 5 E HN 0.302 nan 8.360 nan 0.000 0.458 6 L N 0.232 121.497 121.223 0.069 0.000 2.017 6 L HA -0.212 4.128 4.340 0.000 0.000 0.208 6 L C 2.431 179.341 176.870 0.066 0.000 1.073 6 L CA 0.702 55.588 54.840 0.077 0.000 0.745 6 L CB -0.469 41.645 42.059 0.093 0.000 0.894 6 L HN 0.216 nan 8.230 nan 0.000 0.432 7 L N 0.690 121.944 121.223 0.052 0.000 1.978 7 L HA -0.291 4.050 4.340 0.000 0.000 0.218 7 L C 2.615 179.510 176.870 0.042 0.000 1.075 7 L CA 1.994 56.861 54.840 0.045 0.000 0.767 7 L CB -0.848 41.227 42.059 0.028 0.000 0.890 7 L HN 0.266 nan 8.230 nan 0.000 0.434 8 K N -1.265 119.156 120.400 0.035 0.000 2.209 8 K HA -0.182 4.138 4.320 0.000 0.000 0.204 8 K C 1.969 178.592 176.600 0.038 0.000 1.048 8 K CA 0.975 57.280 56.287 0.030 0.000 0.940 8 K CB -0.476 32.039 32.500 0.024 0.000 0.729 8 K HN 0.224 nan 8.250 nan 0.000 0.451 9 L N 2.421 123.673 121.223 0.049 0.000 1.988 9 L HA -0.131 4.209 4.340 0.000 0.000 0.207 9 L C 2.108 179.018 176.870 0.067 0.000 1.071 9 L CA 1.891 56.765 54.840 0.056 0.000 0.744 9 L CB -0.780 41.319 42.059 0.067 0.000 0.893 9 L HN 0.119 nan 8.230 nan 0.000 0.433 10 E N -0.246 120.002 120.200 0.080 0.000 2.153 10 E HA -0.221 4.129 4.350 0.000 0.000 0.194 10 E C 2.365 179.001 176.600 0.060 0.000 0.988 10 E CA 1.033 57.486 56.400 0.088 0.000 0.811 10 E CB -0.373 29.388 29.700 0.102 0.000 0.746 10 E HN 0.490 nan 8.360 nan 0.000 0.466 11 L N 0.763 122.013 121.223 0.045 0.000 2.013 11 L HA -0.280 4.060 4.340 0.000 0.000 0.212 11 L C 2.858 179.749 176.870 0.034 0.000 1.073 11 L CA 1.654 56.513 54.840 0.032 0.000 0.753 11 L CB -0.390 41.684 42.059 0.024 0.000 0.890 11 L HN 0.172 nan 8.230 nan 0.000 0.432 12 Q N -0.705 119.116 119.800 0.036 0.000 2.079 12 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 12 Q C 2.274 178.298 176.000 0.039 0.000 0.974 12 Q CA 1.656 57.474 55.803 0.026 0.000 0.840 12 Q CB -0.076 28.674 28.738 0.020 0.000 0.898 12 Q HN 0.550 nan 8.270 nan 0.000 0.430 13 A N 0.427 123.293 122.820 0.077 0.000 1.898 13 A HA -0.139 4.181 4.320 0.000 0.000 0.216 13 A C 1.966 179.681 177.584 0.219 0.000 1.181 13 A CA 0.995 53.119 52.037 0.145 0.000 0.620 13 A CB -0.551 18.588 19.000 0.231 0.000 0.819 13 A HN 0.465 nan 8.150 nan 0.000 0.442 14 I N -0.463 120.189 120.570 0.136 0.000 2.252 14 I HA -0.270 3.900 4.170 0.000 0.000 0.245 14 I C 2.501 178.671 176.117 0.090 0.000 1.102 14 I CA 1.826 63.189 61.300 0.105 0.000 1.385 14 I CB -0.155 37.864 38.000 0.031 0.000 1.064 14 I HN 0.430 nan 8.210 nan 0.000 0.414 15 K N 1.075 121.507 120.400 0.054 0.000 2.059 15 K HA -0.286 4.034 4.320 0.000 0.000 0.212 15 K C 1.997 178.613 176.600 0.027 0.000 1.050 15 K CA 1.967 58.270 56.287 0.027 0.000 0.927 15 K CB -0.152 32.354 32.500 0.010 0.000 0.714 15 K HN 0.350 nan 8.250 nan 0.000 0.447 16 Q N -1.743 118.066 119.800 0.016 0.000 2.339 16 Q HA 0.013 4.353 4.340 0.000 0.000 0.205 16 Q C 1.657 177.623 176.000 -0.057 0.000 0.925 16 Q CA 0.727 56.495 55.803 -0.059 0.000 0.898 16 Q CB 0.169 28.820 28.738 -0.145 0.000 1.013 16 Q HN 0.418 nan 8.270 nan 0.000 0.504 17 Y N -0.124 120.167 120.300 -0.015 0.000 2.457 17 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 17 Y C 2.259 178.155 175.900 -0.007 0.000 1.125 17 Y CA 0.627 58.720 58.100 -0.012 0.000 1.254 17 Y CB 0.271 38.717 38.460 -0.024 0.000 1.012 17 Y HN -0.032 nan 8.280 nan 0.000 0.555 18 R N 0.459 121.044 120.500 0.141 0.000 2.073 18 R HA -0.155 4.186 4.340 0.000 0.000 0.234 18 R C 1.968 178.308 176.300 0.067 0.000 1.134 18 R CA 1.857 58.005 56.100 0.080 0.000 0.952 18 R CB -0.098 30.231 30.300 0.048 0.000 0.850 18 R HN 0.408 nan 8.270 nan 0.000 0.433 19 E N -0.601 119.626 120.200 0.045 0.000 2.106 19 E HA -0.141 4.209 4.350 0.000 0.000 0.192 19 E C 1.798 178.427 176.600 0.049 0.000 0.984 19 E CA 1.111 57.527 56.400 0.026 0.000 0.806 19 E CB 0.007 29.699 29.700 -0.013 0.000 0.750 19 E HN 0.383 nan 8.360 nan 0.000 0.458 20 A N 0.854 123.703 122.820 0.049 0.000 1.943 20 A HA -0.041 4.279 4.320 0.000 0.000 0.213 20 A C 2.048 179.720 177.584 0.148 0.000 1.181 20 A CA 0.311 52.394 52.037 0.077 0.000 0.653 20 A CB -0.216 18.796 19.000 0.020 0.000 0.833 20 A HN 0.104 nan 8.150 nan 0.000 0.451 21 L N 0.719 122.017 121.223 0.123 0.000 2.012 21 L HA -0.179 4.161 4.340 0.000 0.000 0.210 21 L C 2.221 179.149 176.870 0.097 0.000 1.073 21 L CA 2.088 56.989 54.840 0.103 0.000 0.748 21 L CB -1.071 41.039 42.059 0.084 0.000 0.891 21 L HN 0.501 nan 8.230 nan 0.000 0.431 22 E N -1.767 118.492 120.200 0.098 0.000 2.197 22 E HA -0.333 4.017 4.350 0.000 0.000 0.205 22 E C 1.790 178.465 176.600 0.124 0.000 1.029 22 E CA 2.224 58.680 56.400 0.093 0.000 0.828 22 E CB -0.277 29.474 29.700 0.086 0.000 0.737 22 E HN 0.709 nan 8.360 nan 0.000 0.464 23 Y N -0.684 119.620 120.300 0.006 0.000 2.430 23 Y HA 0.346 4.896 4.550 0.000 0.000 0.248 23 Y C -0.047 175.855 175.900 0.003 0.000 1.108 23 Y CA -0.222 57.879 58.100 0.002 0.000 1.264 23 Y CB 1.196 39.655 38.460 -0.001 0.000 1.172 23 Y HN -0.147 nan 8.280 nan 0.000 0.520 24 V N 1.603 121.517 119.914 0.000 0.000 3.048 24 V HA 0.445 4.566 4.120 0.000 0.000 0.303 24 V C -1.769 174.321 176.094 -0.008 0.000 1.214 24 V CA -0.999 61.256 62.300 -0.075 0.000 0.984 24 V CB 2.056 33.901 31.823 0.035 0.000 1.054 24 V HN 0.111 nan 8.190 nan 0.000 0.430 25 K N 6.302 126.685 120.400 -0.028 0.000 2.268 25 K HA 0.684 5.005 4.320 0.000 0.000 0.276 25 K C -1.636 174.968 176.600 0.006 0.000 1.080 25 K CA -0.005 56.277 56.287 -0.009 0.000 0.910 25 K CB 0.384 32.871 32.500 -0.021 0.000 1.163 25 K HN 0.667 nan 8.250 nan 0.000 0.465 26 L N 7.520 128.757 121.223 0.022 0.000 2.471 26 L HA 0.354 4.695 4.340 0.000 0.000 0.263 26 L C -1.848 175.034 176.870 0.021 0.000 0.985 26 L CA -2.116 52.739 54.840 0.026 0.000 0.868 26 L CB 2.031 44.117 42.059 0.046 0.000 1.203 26 L HN 0.469 nan 8.230 nan 0.000 0.429 27 P HA -0.266 nan 4.420 nan 0.000 0.219 27 P C 1.647 178.943 177.300 -0.006 0.000 1.153 27 P CA 1.185 64.283 63.100 -0.003 0.000 0.865 27 P CB 0.454 32.151 31.700 -0.004 0.000 0.788 28 V N -0.999 118.919 119.914 0.006 0.000 2.970 28 V HA -0.106 4.014 4.120 0.000 0.000 0.260 28 V C 1.885 177.984 176.094 0.008 0.000 1.100 28 V CA 1.151 63.453 62.300 0.004 0.000 1.122 28 V CB -0.915 30.921 31.823 0.022 0.000 0.721 28 V HN 0.036 nan 8.190 nan 0.000 0.483 29 L N -0.238 121.009 121.223 0.039 0.000 2.313 29 L HA 0.074 4.414 4.340 0.000 0.000 0.214 29 L C 2.501 179.346 176.870 -0.041 0.000 1.119 29 L CA 1.389 56.272 54.840 0.071 0.000 0.809 29 L CB -0.908 41.249 42.059 0.162 0.000 0.933 29 L HN 0.448 nan 8.230 nan 0.000 0.449 30 A N -0.527 122.267 122.820 -0.043 0.000 2.044 30 A HA -0.062 4.258 4.320 0.000 0.000 0.213 30 A C 2.247 179.763 177.584 -0.114 0.000 1.169 30 A CA 0.476 52.468 52.037 -0.074 0.000 0.724 30 A CB -0.031 18.944 19.000 -0.043 0.000 0.840 30 A HN 0.044 nan 8.150 nan 0.000 0.463 31 K N 0.823 121.165 120.400 -0.097 0.000 2.026 31 K HA 0.011 4.332 4.320 0.000 0.000 0.208 31 K C 1.546 178.034 176.600 -0.186 0.000 1.048 31 K CA 1.483 57.705 56.287 -0.110 0.000 0.929 31 K CB -0.623 31.834 32.500 -0.070 0.000 0.713 31 K HN 0.514 nan 8.250 nan 0.000 0.439 32 I N 0.338 120.759 120.570 -0.248 0.000 2.202 32 I HA -0.265 3.906 4.170 0.000 0.000 0.242 32 I C 2.176 177.997 176.117 -0.492 0.000 1.091 32 I CA 0.817 61.880 61.300 -0.396 0.000 1.368 32 I CB -0.280 37.342 38.000 -0.630 0.000 1.058 32 I HN 0.124 nan 8.210 nan 0.000 0.410 33 L N 0.976 121.911 121.223 -0.481 0.000 2.046 33 L HA -0.231 4.109 4.340 0.000 0.000 0.208 33 L C 2.384 179.059 176.870 -0.326 0.000 1.077 33 L CA 1.914 56.485 54.840 -0.448 0.000 0.747 33 L CB -0.790 41.119 42.059 -0.250 0.000 0.896 33 L HN 0.286 nan 8.230 nan 0.000 0.432 34 E N -0.315 119.731 120.200 -0.257 0.000 2.113 34 E HA -0.340 4.010 4.350 0.000 0.000 0.210 34 E C 1.693 178.093 176.600 -0.334 0.000 1.040 34 E CA 2.192 58.453 56.400 -0.233 0.000 0.847 34 E CB -0.211 29.385 29.700 -0.173 0.000 0.755 34 E HN 0.643 nan 8.360 nan 0.000 0.459 35 D N 0.173 120.338 120.400 -0.392 0.000 2.178 35 D HA -0.151 4.490 4.640 0.000 0.000 0.201 35 D C 1.816 177.489 176.300 -1.045 0.000 0.980 35 D CA 0.908 54.563 54.000 -0.575 0.000 0.842 35 D CB -0.273 40.290 40.800 -0.396 0.000 0.948 35 D HN 0.291 nan 8.370 nan 0.000 0.472 36 E N 0.803 120.558 120.200 -0.741 0.000 2.204 36 E HA -0.115 4.236 4.350 0.000 0.000 0.194 36 E C 1.837 178.210 176.600 -0.378 0.000 0.989 36 E CA 0.518 56.570 56.400 -0.580 0.000 0.824 36 E CB -0.139 29.387 29.700 -0.291 0.000 0.756 36 E HN 0.542 nan 8.360 nan 0.000 0.477 37 E N 0.843 120.836 120.200 -0.344 0.000 2.076 37 E HA -0.056 4.294 4.350 0.000 0.000 0.190 37 E C 2.004 178.417 176.600 -0.312 0.000 0.979 37 E CA 0.476 56.731 56.400 -0.241 0.000 0.807 37 E CB 0.037 29.627 29.700 -0.184 0.000 0.761 37 E HN 0.108 nan 8.360 nan 0.000 0.454 38 K N 0.259 120.382 120.400 -0.461 0.000 2.044 38 K HA -0.191 4.129 4.320 0.000 0.000 0.210 38 K C 2.008 178.126 176.600 -0.803 0.000 1.049 38 K CA 1.620 57.474 56.287 -0.722 0.000 0.927 38 K CB -0.206 31.787 32.500 -0.844 0.000 0.713 38 K HN 0.335 nan 8.250 nan 0.000 0.443 39 H N 0.075 118.803 119.070 -0.571 0.000 2.353 39 H HA -0.099 4.458 4.556 0.000 0.000 0.300 39 H C 2.255 177.501 175.328 -0.137 0.000 1.090 39 H CA 0.944 56.814 56.048 -0.296 0.000 1.327 39 H CB 0.058 29.750 29.762 -0.116 0.000 1.383 39 H HN 0.111 nan 8.280 nan 0.000 0.508 40 I N 0.955 121.517 120.570 -0.013 0.000 2.163 40 I HA -0.268 3.902 4.170 0.000 0.000 0.243 40 I C 2.565 178.695 176.117 0.022 0.000 1.085 40 I CA 1.526 62.833 61.300 0.012 0.000 1.347 40 I CB -0.286 37.699 38.000 -0.026 0.000 1.044 40 I HN 0.322 nan 8.210 nan 0.000 0.408 41 E N 0.594 120.761 120.200 -0.056 0.000 2.058 41 E HA -0.238 4.113 4.350 0.000 0.000 0.194 41 E C 2.008 178.730 176.600 0.203 0.000 0.997 41 E CA 1.660 58.074 56.400 0.024 0.000 0.801 41 E CB -0.241 29.441 29.700 -0.031 0.000 0.746 41 E HN 0.336 nan 8.360 nan 0.000 0.450 42 W N 0.806 122.134 121.300 0.048 0.000 2.315 42 W HA -0.173 4.487 4.660 -0.000 0.000 0.323 42 W C 2.244 178.781 176.519 0.030 0.000 1.233 42 W CA 0.911 58.279 57.345 0.039 0.000 1.267 42 W CB -1.470 28.017 29.460 0.046 0.000 1.160 42 W HN 0.171 nan 8.180 nan 0.000 0.474 43 L N -0.117 121.271 121.223 0.274 0.000 2.081 43 L HA -0.237 4.103 4.340 0.000 0.000 0.212 43 L C 2.319 179.254 176.870 0.109 0.000 1.080 43 L CA 1.647 56.580 54.840 0.156 0.000 0.754 43 L CB -1.014 41.116 42.059 0.120 0.000 0.893 43 L HN 0.070 nan 8.230 nan 0.000 0.433 44 E N -0.496 119.767 120.200 0.105 0.000 2.077 44 E HA -0.188 4.162 4.350 0.000 0.000 0.193 44 E C 2.155 178.797 176.600 0.070 0.000 0.989 44 E CA 1.712 58.153 56.400 0.069 0.000 0.800 44 E CB -0.025 29.711 29.700 0.060 0.000 0.746 44 E HN 0.421 nan 8.360 nan 0.000 0.452 45 T N 1.194 115.810 114.554 0.103 0.000 2.622 45 T HA -0.161 4.189 4.350 0.000 0.000 0.266 45 T C 1.922 176.654 174.700 0.054 0.000 1.047 45 T CA 1.228 63.378 62.100 0.083 0.000 1.159 45 T CB -0.254 68.681 68.868 0.111 0.000 0.863 45 T HN 0.129 nan 8.240 nan 0.000 0.422 46 I N 0.527 121.133 120.570 0.059 0.000 2.248 46 I HA -0.135 4.036 4.170 0.000 0.000 0.248 46 I C 1.394 177.522 176.117 0.019 0.000 1.107 46 I CA 0.488 61.807 61.300 0.032 0.000 1.373 46 I CB -0.452 37.570 38.000 0.037 0.000 1.055 46 I HN 0.174 nan 8.210 nan 0.000 0.418 47 L N 0.304 121.541 121.223 0.024 0.000 2.671 47 L HA 0.297 4.637 4.340 0.000 0.000 0.188 47 L C 1.260 178.131 176.870 0.002 0.000 1.165 47 L CA 0.448 55.289 54.840 0.002 0.000 0.926 47 L CB -0.843 41.217 42.059 0.001 0.000 1.664 47 L HN 0.085 nan 8.230 nan 0.000 0.512 48 G N 0.000 108.797 108.800 -0.005 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925