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 2vi6_1_E DATA FIRST_RESID 7 DATA SEQUENCE VFSQAQLCAL KDRFQKQKYL SLQQMQELSS ILNLSYKQVK TWFQNQRMKC DATA SEQUENCE KRWQ 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 175.926 176.094 -0.279 0.000 1.182 7 V CA 0.000 62.196 62.300 -0.173 0.000 1.235 7 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 8 F N 1.761 121.706 119.950 -0.009 0.000 2.425 8 F HA 0.804 5.331 4.527 -0.000 0.000 0.331 8 F C 1.156 176.933 175.800 -0.038 0.000 1.085 8 F CA -0.332 57.643 58.000 -0.040 0.000 1.028 8 F CB 1.936 40.886 39.000 -0.084 0.000 1.177 8 F HN 0.841 nan 8.300 nan 0.000 0.487 9 S N 1.138 116.918 115.700 0.133 0.000 2.600 9 S HA 0.108 4.578 4.470 -0.000 0.000 0.265 9 S C 0.701 175.330 174.600 0.050 0.000 1.325 9 S CA -0.629 57.610 58.200 0.066 0.000 1.002 9 S CB 1.226 64.443 63.200 0.029 0.000 0.921 9 S HN 0.707 nan 8.310 nan 0.000 0.554 10 Q N 1.391 121.204 119.800 0.023 0.000 2.170 10 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 10 Q C 2.350 178.337 176.000 -0.021 0.000 0.976 10 Q CA 1.759 57.562 55.803 0.001 0.000 0.858 10 Q CB -0.759 27.980 28.738 0.002 0.000 0.907 10 Q HN 0.885 nan 8.270 nan 0.000 0.433 11 A N 0.523 123.333 122.820 -0.016 0.000 1.929 11 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 11 A C 1.987 179.542 177.584 -0.048 0.000 1.176 11 A CA 1.210 53.231 52.037 -0.027 0.000 0.628 11 A CB -0.323 18.667 19.000 -0.016 0.000 0.816 11 A HN 0.355 nan 8.150 nan 0.000 0.444 12 Q N -0.368 119.410 119.800 -0.037 0.000 2.084 12 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 12 Q C 2.019 177.906 176.000 -0.189 0.000 0.978 12 Q CA 1.396 57.162 55.803 -0.062 0.000 0.844 12 Q CB -0.315 28.440 28.738 0.029 0.000 0.898 12 Q HN 0.665 nan 8.270 nan 0.000 0.426 13 L N -0.322 120.785 121.223 -0.193 0.000 2.046 13 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 13 L C 2.522 179.245 176.870 -0.246 0.000 1.077 13 L CA 0.767 55.419 54.840 -0.314 0.000 0.747 13 L CB -0.442 41.499 42.059 -0.196 0.000 0.896 13 L HN 0.404 nan 8.230 nan 0.000 0.432 14 C N -0.368 118.848 119.300 -0.140 0.000 2.432 14 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 14 C C 3.120 178.045 174.990 -0.108 0.000 1.249 14 C CA 0.809 59.770 59.018 -0.096 0.000 1.725 14 C CB -1.113 26.593 27.740 -0.056 0.000 2.028 14 C HN 0.624 nan 8.230 nan 0.000 0.477 15 A N 0.042 122.791 122.820 -0.119 0.000 1.968 15 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 15 A C 2.106 179.611 177.584 -0.131 0.000 1.169 15 A CA 1.213 53.194 52.037 -0.094 0.000 0.638 15 A CB -0.519 18.439 19.000 -0.070 0.000 0.812 15 A HN 0.609 nan 8.150 nan 0.000 0.446 16 L N -0.500 120.546 121.223 -0.295 0.000 1.994 16 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 16 L C 2.608 179.300 176.870 -0.297 0.000 1.071 16 L CA 1.796 56.344 54.840 -0.486 0.000 0.745 16 L CB -0.451 40.816 42.059 -1.320 0.000 0.892 16 L HN 0.327 nan 8.230 nan 0.000 0.431 17 K N -0.232 120.027 120.400 -0.235 0.000 2.032 17 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 17 K C 1.773 178.399 176.600 0.043 0.000 1.048 17 K CA 1.726 58.022 56.287 0.014 0.000 0.927 17 K CB -0.302 32.196 32.500 -0.003 0.000 0.712 17 K HN 0.210 nan 8.250 nan 0.000 0.441 18 D N 0.312 120.709 120.400 -0.006 0.000 2.133 18 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 18 D C 1.972 178.291 176.300 0.031 0.000 1.001 18 D CA 1.316 55.320 54.000 0.007 0.000 0.844 18 D CB -0.017 40.778 40.800 -0.008 0.000 0.944 18 D HN 0.011 nan 8.370 nan 0.000 0.447 19 R N -0.530 120.007 120.500 0.063 0.000 2.093 19 R HA -0.000 4.340 4.340 -0.000 0.000 0.224 19 R C 2.049 178.437 176.300 0.147 0.000 1.101 19 R CA 0.736 56.907 56.100 0.119 0.000 0.979 19 R CB -1.016 29.402 30.300 0.198 0.000 0.877 19 R HN 0.206 nan 8.270 nan 0.000 0.441 20 F N 1.976 121.931 119.950 0.008 0.000 2.216 20 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 20 F C 2.131 177.816 175.800 -0.192 0.000 1.085 20 F CA 2.089 60.024 58.000 -0.109 0.000 1.326 20 F CB -0.198 38.636 39.000 -0.277 0.000 1.027 20 F HN 0.299 nan 8.300 nan 0.000 0.497 21 Q N -0.021 119.704 119.800 -0.125 0.000 2.297 21 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 21 Q C 1.936 177.823 176.000 -0.189 0.000 0.962 21 Q CA 1.484 57.169 55.803 -0.197 0.000 0.879 21 Q CB -0.379 28.322 28.738 -0.062 0.000 0.947 21 Q HN 0.421 nan 8.270 nan 0.000 0.462 22 K N -0.202 120.123 120.400 -0.125 0.000 2.323 22 K HA 0.058 4.377 4.320 -0.000 0.000 0.197 22 K C -0.113 176.433 176.600 -0.091 0.000 1.043 22 K CA 0.376 56.620 56.287 -0.072 0.000 0.997 22 K CB 0.572 33.061 32.500 -0.019 0.000 0.807 22 K HN 0.223 nan 8.250 nan 0.000 0.497 23 Q N -0.191 119.519 119.800 -0.150 0.000 2.520 23 Q HA 0.062 4.402 4.340 -0.000 0.000 0.237 23 Q C -0.580 175.297 176.000 -0.205 0.000 0.875 23 Q CA -0.369 55.365 55.803 -0.115 0.000 1.028 23 Q CB 0.783 29.513 28.738 -0.013 0.000 1.534 23 Q HN -0.183 nan 8.270 nan 0.000 0.471 24 K N 1.840 122.034 120.400 -0.342 0.000 2.228 24 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 24 K C -0.273 176.173 176.600 -0.258 0.000 1.051 24 K CA 1.079 57.032 56.287 -0.558 0.000 0.960 24 K CB 0.276 32.398 32.500 -0.629 0.000 0.743 24 K HN 0.455 nan 8.250 nan 0.000 0.458 25 Y N 0.782 121.100 120.300 0.030 0.000 2.376 25 Y HA 0.283 4.833 4.550 -0.000 0.000 0.326 25 Y C -0.251 175.621 175.900 -0.047 0.000 0.970 25 Y CA -1.089 57.028 58.100 0.028 0.000 1.248 25 Y CB 0.984 39.457 38.460 0.022 0.000 1.117 25 Y HN -0.237 nan 8.280 nan 0.000 0.476 26 L N 2.598 123.802 121.223 -0.032 0.000 2.357 26 L HA 0.464 4.803 4.340 -0.000 0.000 0.273 26 L C 0.834 177.683 176.870 -0.035 0.000 1.080 26 L CA -0.181 54.593 54.840 -0.110 0.000 0.803 26 L CB 1.319 43.171 42.059 -0.344 0.000 1.174 26 L HN 0.730 nan 8.230 nan 0.000 0.443 27 S N 2.406 118.102 115.700 -0.008 0.000 2.587 27 S HA 0.069 4.539 4.470 -0.000 0.000 0.252 27 S C 1.046 175.673 174.600 0.045 0.000 1.282 27 S CA -0.288 57.924 58.200 0.020 0.000 0.977 27 S CB 0.119 63.328 63.200 0.015 0.000 1.015 27 S HN 0.544 nan 8.310 nan 0.000 0.557 28 L N 0.505 121.766 121.223 0.064 0.000 2.068 28 L HA 0.049 4.389 4.340 -0.000 0.000 0.204 28 L C 2.773 179.703 176.870 0.099 0.000 1.076 28 L CA 1.750 56.657 54.840 0.113 0.000 0.753 28 L CB -1.816 40.281 42.059 0.063 0.000 0.910 28 L HN 0.785 nan 8.230 nan 0.000 0.439 29 Q N -0.628 119.196 119.800 0.040 0.000 2.061 29 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 29 Q C 2.196 178.219 176.000 0.037 0.000 0.984 29 Q CA 2.036 57.852 55.803 0.022 0.000 0.846 29 Q CB -0.035 28.707 28.738 0.006 0.000 0.902 29 Q HN 0.525 nan 8.270 nan 0.000 0.421 30 Q N -0.500 119.316 119.800 0.025 0.000 2.124 30 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 30 Q C 2.024 178.026 176.000 0.003 0.000 0.977 30 Q CA 1.207 57.012 55.803 0.004 0.000 0.850 30 Q CB -0.040 28.684 28.738 -0.023 0.000 0.901 30 Q HN 0.457 nan 8.270 nan 0.000 0.429 31 M N -0.157 119.455 119.600 0.020 0.000 2.254 31 M HA -0.181 4.299 4.480 -0.000 0.000 0.265 31 M C 2.197 178.601 176.300 0.174 0.000 1.066 31 M CA 1.164 56.474 55.300 0.015 0.000 1.123 31 M CB -0.050 32.516 32.600 -0.057 0.000 1.388 31 M HN 0.146 nan 8.290 nan 0.000 0.425 32 Q N 1.208 121.160 119.800 0.253 0.000 2.079 32 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 32 Q C 1.441 177.503 176.000 0.104 0.000 0.974 32 Q CA 1.919 57.847 55.803 0.209 0.000 0.840 32 Q CB -0.077 28.690 28.738 0.048 0.000 0.898 32 Q HN 0.524 nan 8.270 nan 0.000 0.430 33 E N -0.281 119.958 120.200 0.064 0.000 2.072 33 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 33 E C 1.873 178.497 176.600 0.041 0.000 0.985 33 E CA 1.004 57.427 56.400 0.039 0.000 0.801 33 E CB -0.202 29.512 29.700 0.024 0.000 0.750 33 E HN 0.253 nan 8.360 nan 0.000 0.452 34 L N 1.365 122.614 121.223 0.043 0.000 2.046 34 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 34 L C 2.410 179.312 176.870 0.053 0.000 1.077 34 L CA 2.140 57.006 54.840 0.043 0.000 0.747 34 L CB -0.713 41.371 42.059 0.042 0.000 0.896 34 L HN 0.133 nan 8.230 nan 0.000 0.432 35 S N -2.408 113.337 115.700 0.076 0.000 2.382 35 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 35 S C 2.063 176.698 174.600 0.058 0.000 1.027 35 S CA 1.330 59.578 58.200 0.081 0.000 0.991 35 S CB -0.753 62.525 63.200 0.130 0.000 0.823 35 S HN 0.461 nan 8.310 nan 0.000 0.469 36 S N 2.223 117.955 115.700 0.053 0.000 2.343 36 S HA 0.060 4.530 4.470 -0.000 0.000 0.219 36 S C 1.828 176.441 174.600 0.023 0.000 1.033 36 S CA 1.486 59.705 58.200 0.033 0.000 1.014 36 S CB -0.659 62.557 63.200 0.027 0.000 0.915 36 S HN 0.528 nan 8.310 nan 0.000 0.435 37 I N 1.036 121.620 120.570 0.022 0.000 2.185 37 I HA -0.207 3.963 4.170 -0.000 0.000 0.246 37 I C 1.676 177.799 176.117 0.010 0.000 1.088 37 I CA 1.022 62.331 61.300 0.014 0.000 1.347 37 I CB -0.210 37.798 38.000 0.014 0.000 1.041 37 I HN 0.221 nan 8.210 nan 0.000 0.415 38 L N -0.058 121.173 121.223 0.014 0.000 2.558 38 L HA 0.087 4.427 4.340 -0.000 0.000 0.225 38 L C 0.575 177.450 176.870 0.008 0.000 1.128 38 L CA 0.340 55.184 54.840 0.007 0.000 0.868 38 L CB -1.433 40.629 42.059 0.006 0.000 1.006 38 L HN 0.333 nan 8.230 nan 0.000 0.454 39 N N 0.472 119.179 118.700 0.012 0.000 2.641 39 N HA -0.233 4.507 4.740 -0.000 0.000 0.267 39 N C -1.101 174.410 175.510 0.003 0.000 1.087 39 N CA 0.546 53.600 53.050 0.008 0.000 0.731 39 N CB -0.972 37.515 38.487 0.001 0.000 0.886 39 N HN 0.275 nan 8.380 nan 0.000 0.547 40 L N -0.162 121.069 121.223 0.014 0.000 2.540 40 L HA 0.489 4.829 4.340 -0.000 0.000 0.256 40 L C 0.199 177.089 176.870 0.033 0.000 1.001 40 L CA -0.938 53.904 54.840 0.004 0.000 0.843 40 L CB 1.875 43.943 42.059 0.015 0.000 1.436 40 L HN 0.349 nan 8.230 nan 0.000 0.410 41 S N -0.462 115.253 115.700 0.026 0.000 2.576 41 S HA 0.052 4.522 4.470 -0.000 0.000 0.276 41 S C 0.882 175.552 174.600 0.117 0.000 1.339 41 S CA -0.150 58.092 58.200 0.070 0.000 1.039 41 S CB 0.570 63.801 63.200 0.052 0.000 0.902 41 S HN 0.647 nan 8.310 nan 0.000 0.516 42 Y N 2.761 123.082 120.300 0.034 0.000 2.139 42 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 42 Y C 2.388 178.330 175.900 0.071 0.000 1.179 42 Y CA 2.288 60.415 58.100 0.045 0.000 1.161 42 Y CB -0.171 38.306 38.460 0.028 0.000 0.970 42 Y HN 0.832 nan 8.280 nan 0.000 0.511 43 K N -0.164 120.266 120.400 0.051 0.000 2.097 43 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 43 K C 2.097 178.707 176.600 0.015 0.000 1.050 43 K CA 1.659 57.939 56.287 -0.012 0.000 0.938 43 K CB -0.093 32.456 32.500 0.080 0.000 0.718 43 K HN 0.499 nan 8.250 nan 0.000 0.442 44 Q N -0.071 119.764 119.800 0.058 0.000 2.084 44 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 44 Q C 2.068 178.237 176.000 0.282 0.000 0.978 44 Q CA 1.575 57.463 55.803 0.141 0.000 0.844 44 Q CB 0.012 28.772 28.738 0.036 0.000 0.898 44 Q HN 0.107 nan 8.270 nan 0.000 0.426 45 V N 1.515 121.543 119.914 0.190 0.000 2.255 45 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 45 V C 2.356 178.624 176.094 0.291 0.000 1.051 45 V CA 1.790 64.246 62.300 0.260 0.000 1.018 45 V CB -0.676 31.209 31.823 0.104 0.000 0.641 45 V HN 0.342 nan 8.190 nan 0.000 0.445 46 K N 0.134 120.526 120.400 -0.014 0.000 2.000 46 K HA -0.253 4.067 4.320 -0.000 0.000 0.218 46 K C 2.198 178.878 176.600 0.132 0.000 1.053 46 K CA 2.678 58.928 56.287 -0.062 0.000 0.946 46 K CB -0.858 31.456 32.500 -0.310 0.000 0.723 46 K HN 0.528 nan 8.250 nan 0.000 0.446 47 T N 0.201 114.835 114.554 0.134 0.000 2.635 47 T HA -0.208 4.141 4.350 -0.000 0.000 0.267 47 T C 1.371 176.187 174.700 0.194 0.000 1.040 47 T CA 1.874 64.066 62.100 0.153 0.000 1.156 47 T CB -0.521 68.440 68.868 0.155 0.000 0.863 47 T HN 0.542 nan 8.240 nan 0.000 0.430 48 W N 0.646 122.021 121.300 0.125 0.000 2.338 48 W HA -0.147 4.513 4.660 -0.000 0.000 0.304 48 W C 1.746 178.234 176.519 -0.053 0.000 1.212 48 W CA 1.133 58.484 57.345 0.011 0.000 1.264 48 W CB -0.582 28.857 29.460 -0.035 0.000 1.142 48 W HN 0.224 nan 8.180 nan 0.000 0.512 49 F N 0.246 120.308 119.950 0.188 0.000 2.113 49 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 49 F C 2.839 178.584 175.800 -0.092 0.000 1.103 49 F CA 1.919 59.955 58.000 0.059 0.000 1.248 49 F CB -1.036 38.082 39.000 0.196 0.000 0.999 49 F HN -0.177 nan 8.300 nan 0.000 0.475 50 Q N 0.508 120.402 119.800 0.156 0.000 2.096 50 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 50 Q C 1.943 177.904 176.000 -0.065 0.000 0.993 50 Q CA 1.784 57.623 55.803 0.060 0.000 0.862 50 Q CB -0.641 28.142 28.738 0.075 0.000 0.915 50 Q HN 0.436 nan 8.270 nan 0.000 0.416 51 N N 0.427 119.024 118.700 -0.170 0.000 2.120 51 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 51 N C 1.766 177.028 175.510 -0.413 0.000 1.024 51 N CA 0.974 53.861 53.050 -0.272 0.000 0.852 51 N CB -0.384 37.929 38.487 -0.290 0.000 1.003 51 N HN 0.164 nan 8.380 nan 0.000 0.424 52 Q N 1.094 120.448 119.800 -0.743 0.000 2.096 52 Q HA 0.021 4.361 4.340 -0.000 0.000 0.204 52 Q C 1.939 177.793 176.000 -0.244 0.000 0.982 52 Q CA 1.445 56.708 55.803 -0.901 0.000 0.850 52 Q CB -0.078 27.465 28.738 -1.991 0.000 0.901 52 Q HN 0.358 nan 8.270 nan 0.000 0.422 53 R N -1.248 119.223 120.500 -0.048 0.000 2.115 53 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 53 R C 1.806 178.170 176.300 0.107 0.000 1.100 53 R CA 1.025 57.231 56.100 0.177 0.000 0.980 53 R CB -0.124 30.219 30.300 0.071 0.000 0.875 53 R HN 0.269 nan 8.270 nan 0.000 0.445 54 M N 0.945 120.550 119.600 0.009 0.000 2.632 54 M HA -0.075 4.405 4.480 -0.000 0.000 0.256 54 M C 1.383 177.657 176.300 -0.043 0.000 1.080 54 M CA 1.344 56.638 55.300 -0.010 0.000 1.084 54 M CB -0.354 32.230 32.600 -0.026 0.000 1.439 54 M HN 0.054 nan 8.290 nan 0.000 0.509 55 K N -0.896 119.472 120.400 -0.053 0.000 2.228 55 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 55 K C 0.210 176.683 176.600 -0.211 0.000 1.051 55 K CA 0.483 56.700 56.287 -0.116 0.000 0.960 55 K CB 0.275 32.709 32.500 -0.110 0.000 0.743 55 K HN 0.302 nan 8.250 nan 0.000 0.458 56 C N 0.203 119.368 119.300 -0.226 0.000 2.701 56 C HA 0.288 4.748 4.460 -0.000 0.000 0.336 56 C C 0.859 175.743 174.990 -0.177 0.000 1.123 56 C CA -1.278 57.525 59.018 -0.359 0.000 1.326 56 C CB 1.909 29.121 27.740 -0.881 0.000 1.833 56 C HN 0.155 nan 8.230 nan 0.000 0.473 57 K N 1.745 122.068 120.400 -0.129 0.000 2.113 57 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 57 K C 2.350 178.933 176.600 -0.028 0.000 1.047 57 K CA 1.523 57.782 56.287 -0.047 0.000 0.928 57 K CB -0.075 32.400 32.500 -0.042 0.000 0.716 57 K HN 0.750 nan 8.250 nan 0.000 0.446 58 R N -0.553 119.873 120.500 -0.123 0.000 2.241 58 R HA -0.132 4.208 4.340 -0.000 0.000 0.224 58 R C 0.694 177.072 176.300 0.130 0.000 1.101 58 R CA 1.212 57.279 56.100 -0.055 0.000 0.995 58 R CB -0.373 29.849 30.300 -0.129 0.000 0.870 58 R HN 0.258 nan 8.270 nan 0.000 0.463 59 W N 1.977 123.295 121.300 0.031 0.000 3.290 59 W HA 0.284 4.944 4.660 -0.000 0.000 0.287 59 W C 0.392 176.911 176.519 0.000 0.000 1.288 59 W CA -0.653 56.708 57.345 0.026 0.000 1.725 59 W CB -0.193 29.346 29.460 0.132 0.000 1.103 59 W HN 0.181 nan 8.180 nan 0.000 0.670 60 Q N 0.000 119.938 119.800 0.231 0.000 2.315 60 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 60 Q CA 0.000 55.946 55.803 0.239 0.000 1.022 60 Q CB 0.000 28.854 28.738 0.193 0.000 1.108 60 Q HN 0.000 nan 8.270 nan 0.000 0.481