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 2eln_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGILL KCPTDGCDYS TPDKYKLQAH LKVHTALD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 0.605 116.302 115.700 -0.005 0.000 2.624 2 S HA 0.521 4.988 4.470 -0.006 0.000 0.263 2 S C 0.955 175.550 174.600 -0.008 0.000 1.287 2 S CA 0.063 58.259 58.200 -0.006 0.000 0.990 2 S CB 2.126 65.323 63.200 -0.005 0.000 0.950 2 S HN 0.327 8.634 8.310 -0.004 0.000 0.561 3 S N 0.234 115.929 115.700 -0.009 0.000 2.830 3 S HA 0.028 4.491 4.470 -0.012 0.000 0.249 3 S C 1.127 175.721 174.600 -0.011 0.000 1.084 3 S CA -0.209 57.984 58.200 -0.011 0.000 0.852 3 S CB 1.274 64.465 63.200 -0.014 0.000 0.802 3 S HN 0.367 8.672 8.310 -0.008 0.000 0.481 4 G N 3.594 112.388 108.800 -0.010 0.000 2.720 4 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.293 4 G HA3 -0.341 3.613 3.960 -0.010 0.000 0.293 4 G C 0.459 175.352 174.900 -0.011 0.000 1.256 4 G CA 0.285 45.379 45.100 -0.010 0.000 0.974 4 G HN -0.216 8.069 8.290 -0.009 0.000 0.551 5 S N 3.321 119.013 115.700 -0.013 0.000 2.399 5 S HA -0.290 4.172 4.470 -0.013 0.000 0.235 5 S C 0.420 175.010 174.600 -0.016 0.000 1.063 5 S CA 1.332 59.523 58.200 -0.014 0.000 1.070 5 S CB 0.286 63.476 63.200 -0.017 0.000 0.904 5 S HN 0.384 8.687 8.310 -0.012 0.000 0.456 6 S N 0.154 115.843 115.700 -0.017 0.000 3.706 6 S HA -0.169 4.289 4.470 -0.021 0.000 0.363 6 S C -1.450 173.136 174.600 -0.024 0.000 0.999 6 S CA 0.620 58.808 58.200 -0.020 0.000 1.143 6 S CB -0.477 62.714 63.200 -0.015 0.000 0.902 6 S HN -0.147 8.140 8.310 -0.017 0.014 0.476 7 G N -0.677 108.107 108.800 -0.027 0.000 1.956 7 G HA2 -0.097 3.840 3.960 -0.038 0.000 0.189 7 G HA3 -0.097 3.846 3.960 -0.029 0.000 0.189 7 G C -2.589 172.291 174.900 -0.032 0.000 1.568 7 G CA -0.309 44.772 45.100 -0.032 0.000 1.002 7 G HN -0.154 8.120 8.290 -0.026 0.000 0.653 8 I N 0.371 120.918 120.570 -0.038 0.000 3.006 8 I HA 0.306 4.453 4.170 -0.037 0.000 0.306 8 I C -1.602 174.485 176.117 -0.050 0.000 1.250 8 I CA -1.691 59.585 61.300 -0.039 0.000 0.996 8 I CB 3.204 41.184 38.000 -0.033 0.000 1.261 8 I HN -0.294 7.891 8.210 -0.042 0.000 0.442 9 L N 2.055 123.245 121.223 -0.056 0.000 2.534 9 L HA -0.032 4.255 4.340 -0.088 0.000 0.271 9 L C -0.593 176.233 176.870 -0.072 0.000 1.178 9 L CA 0.236 55.030 54.840 -0.076 0.000 0.907 9 L CB -0.931 41.079 42.059 -0.083 0.000 1.164 9 L HN 0.140 8.341 8.230 -0.050 0.000 0.482 10 L N 5.856 127.029 121.223 -0.083 0.000 2.268 10 L HA 0.142 4.458 4.340 -0.039 0.000 0.289 10 L C -0.737 176.094 176.870 -0.065 0.000 1.064 10 L CA -0.771 54.035 54.840 -0.056 0.000 0.824 10 L CB -0.347 41.691 42.059 -0.035 0.000 1.202 10 L HN 0.018 8.189 8.230 -0.100 0.000 0.433 11 K N 4.034 124.412 120.400 -0.037 0.000 2.316 11 K HA 0.051 4.470 4.320 -0.059 -0.134 0.289 11 K C -0.216 176.408 176.600 0.040 0.000 1.070 11 K CA -0.623 55.651 56.287 -0.021 0.000 0.928 11 K CB -0.311 32.180 32.500 -0.015 0.000 1.039 11 K HN 0.125 8.358 8.250 -0.029 0.000 0.480 12 C N 7.562 126.921 119.300 0.099 0.000 2.431 12 C HA -0.191 4.401 4.460 0.219 0.000 0.397 12 C C -0.622 174.442 174.990 0.124 0.000 1.436 12 C CA -0.946 58.191 59.018 0.199 0.000 1.596 12 C CB -0.454 27.507 27.740 0.367 0.000 2.550 12 C HN 0.434 8.707 8.230 0.072 0.000 0.596 13 P HA -0.113 4.331 4.420 0.040 0.000 0.219 13 P C -0.396 176.913 177.300 0.015 0.000 1.150 13 P CA 0.896 64.028 63.100 0.053 0.000 0.814 13 P CB 0.664 32.396 31.700 0.054 0.000 0.787 14 T N 3.414 117.960 114.554 -0.013 0.000 2.800 14 T HA -0.269 3.993 4.350 -0.146 0.000 0.283 14 T C -0.172 174.473 174.700 -0.092 0.000 0.999 14 T CA 2.204 64.212 62.100 -0.153 0.000 1.176 14 T CB 0.537 69.085 68.868 -0.533 0.000 0.973 14 T HN -0.626 7.625 8.240 0.052 0.020 0.519 15 D N 5.381 125.733 120.400 -0.080 0.000 2.450 15 D HA -0.169 4.456 4.640 -0.024 0.000 0.247 15 D C 1.308 177.584 176.300 -0.040 0.000 1.162 15 D CA 1.657 55.631 54.000 -0.044 0.000 0.879 15 D CB 0.063 40.842 40.800 -0.036 0.000 1.163 15 D HN 0.092 8.408 8.370 -0.089 0.000 0.472 16 G N 3.237 112.030 108.800 -0.012 0.000 2.454 16 G HA2 -0.369 3.596 3.960 0.009 0.000 0.225 16 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.225 16 G C -0.334 174.583 174.900 0.029 0.000 1.138 16 G CA -0.162 44.940 45.100 0.004 0.000 0.667 16 G HN 0.435 8.722 8.290 -0.005 0.000 0.512 17 C N 2.793 122.112 119.300 0.032 0.000 2.563 17 C HA -0.131 4.413 4.460 0.139 0.000 0.411 17 C C -0.305 174.757 174.990 0.121 0.000 1.386 17 C CA 0.309 59.397 59.018 0.116 0.000 1.703 17 C CB 0.257 28.101 27.740 0.173 0.000 2.596 17 C HN -0.302 7.822 8.230 -0.017 0.096 0.605 18 D N 4.603 125.086 120.400 0.138 0.000 2.892 18 D HA 0.060 4.738 4.640 0.064 0.000 0.291 18 D C -1.695 174.665 176.300 0.099 0.000 1.341 18 D CA -0.156 53.898 54.000 0.090 0.000 0.844 18 D CB -0.182 40.654 40.800 0.060 0.000 1.093 18 D HN 0.171 8.640 8.370 0.165 0.000 0.480 19 Y N 1.314 121.601 120.300 -0.021 0.000 2.341 19 Y HA 0.093 4.577 4.550 -0.110 0.000 0.340 19 Y C -2.258 173.545 175.900 -0.161 0.000 0.997 19 Y CA -0.618 57.391 58.100 -0.152 0.000 1.149 19 Y CB 1.084 39.271 38.460 -0.456 0.000 1.171 19 Y HN -0.461 7.897 8.280 0.242 0.067 0.494 20 S N 6.398 121.663 115.700 -0.725 0.000 2.548 20 S HA 0.854 5.298 4.470 -0.459 -0.250 0.276 20 S C -1.197 173.017 174.600 -0.642 0.000 1.129 20 S CA -1.592 56.279 58.200 -0.548 0.000 0.931 20 S CB 2.864 65.913 63.200 -0.252 0.000 1.068 20 S HN 0.272 8.157 8.310 -0.709 0.000 0.480 21 T N 1.887 116.159 114.554 -0.470 0.000 2.933 21 T HA 0.461 4.645 4.350 -0.276 0.000 0.305 21 T C -1.443 173.167 174.700 -0.151 0.000 1.092 21 T CA -3.026 58.891 62.100 -0.304 0.000 1.008 21 T CB 1.429 70.134 68.868 -0.272 0.000 1.102 21 T HN -0.028 7.995 8.240 -0.361 0.000 0.469 22 P HA 0.141 4.519 4.420 -0.070 0.000 0.234 22 P C -1.391 175.879 177.300 -0.050 0.000 1.167 22 P CA 0.653 63.712 63.100 -0.067 0.000 0.763 22 P CB 0.145 31.814 31.700 -0.052 0.000 0.835 23 D N 0.784 121.162 120.400 -0.036 0.000 2.193 23 D HA 0.173 4.795 4.640 -0.030 0.000 0.244 23 D C -0.199 176.085 176.300 -0.026 0.000 1.064 23 D CA -0.338 53.654 54.000 -0.013 0.000 0.845 23 D CB 2.408 43.234 40.800 0.044 0.000 1.148 23 D HN -0.599 7.662 8.370 -0.044 0.082 0.464 24 K N 5.368 125.704 120.400 -0.106 0.000 2.005 24 K HA -0.249 4.027 4.320 -0.072 0.000 0.206 24 K C 1.400 177.961 176.600 -0.064 0.000 1.044 24 K CA 3.318 59.519 56.287 -0.144 0.000 0.942 24 K CB 0.271 32.589 32.500 -0.302 0.000 0.727 24 K HN 0.502 8.660 8.250 -0.153 0.000 0.439 25 Y N -1.780 118.545 120.300 0.041 0.000 2.014 25 Y HA -0.455 4.119 4.550 0.041 0.000 0.272 25 Y C 2.421 178.359 175.900 0.063 0.000 1.164 25 Y CA 3.640 61.767 58.100 0.044 0.000 1.114 25 Y CB -1.168 37.311 38.460 0.032 0.000 0.961 25 Y HN 0.214 8.249 8.280 -0.407 0.000 0.489 26 K N -2.048 118.497 120.400 0.242 0.000 2.052 26 K HA -0.437 3.986 4.320 0.173 0.000 0.215 26 K C 2.114 178.846 176.600 0.219 0.000 1.053 26 K CA 2.735 59.140 56.287 0.196 0.000 0.934 26 K CB -1.185 31.422 32.500 0.179 0.000 0.717 26 K HN -0.273 8.128 8.250 0.252 0.000 0.450 27 L N -0.125 121.233 121.223 0.225 0.000 1.971 27 L HA -0.446 4.168 4.340 0.456 0.000 0.215 27 L C 1.389 178.392 176.870 0.222 0.000 1.072 27 L CA 3.473 58.481 54.840 0.280 0.000 0.758 27 L CB -0.385 41.786 42.059 0.187 0.000 0.889 27 L HN -0.718 7.616 8.230 0.170 -0.002 0.433 28 Q N -2.738 117.159 119.800 0.162 0.000 2.118 28 Q HA -0.538 3.874 4.340 0.120 0.000 0.211 28 Q C 2.656 178.717 176.000 0.101 0.000 0.998 28 Q CA 2.986 58.867 55.803 0.129 0.000 0.872 28 Q CB -0.881 27.938 28.738 0.135 0.000 0.925 28 Q HN -0.339 8.021 8.270 0.149 0.000 0.414 29 A N -2.561 120.320 122.820 0.101 0.000 1.902 29 A HA -0.236 4.097 4.320 0.021 0.000 0.217 29 A C 2.264 179.838 177.584 -0.016 0.000 1.181 29 A CA 2.624 54.686 52.037 0.042 0.000 0.623 29 A CB -0.814 18.214 19.000 0.048 0.000 0.818 29 A HN -0.288 7.856 8.150 0.134 0.086 0.443 30 H N 1.312 120.317 119.070 -0.109 0.000 2.353 30 H HA -0.222 4.125 4.556 -0.349 0.000 0.300 30 H C 2.309 177.478 175.328 -0.264 0.000 1.090 30 H CA 3.147 59.016 56.048 -0.298 0.000 1.327 30 H CB -0.012 29.417 29.762 -0.555 0.000 1.383 30 H HN -0.404 7.870 8.280 0.152 0.097 0.508 31 L N -3.260 117.941 121.223 -0.036 0.000 2.351 31 L HA -0.279 4.150 4.340 0.149 0.000 0.220 31 L C 1.235 178.049 176.870 -0.094 0.000 1.127 31 L CA 2.261 57.116 54.840 0.025 0.000 0.786 31 L CB -1.038 41.099 42.059 0.131 0.000 0.914 31 L HN 0.203 8.511 8.230 0.130 0.000 0.443 32 K N -1.835 118.463 120.400 -0.171 0.000 2.243 32 K HA -0.125 4.148 4.320 -0.077 0.000 0.201 32 K C 1.616 178.070 176.600 -0.244 0.000 1.051 32 K CA 1.513 57.713 56.287 -0.144 0.000 0.970 32 K CB -0.300 32.143 32.500 -0.095 0.000 0.755 32 K HN -0.335 7.612 8.250 -0.167 0.202 0.465 33 V N -4.558 115.078 119.914 -0.464 0.000 2.546 33 V HA -0.341 3.587 4.120 -0.319 0.000 0.254 33 V C 1.069 176.895 176.094 -0.446 0.000 1.076 33 V CA 3.164 65.155 62.300 -0.515 0.000 1.087 33 V CB -0.261 31.108 31.823 -0.758 0.000 0.674 33 V HN -0.059 7.667 8.190 -0.555 0.131 0.470 34 H N -2.049 116.899 119.070 -0.202 0.000 2.344 34 H HA 0.104 4.592 4.556 -0.113 0.000 0.307 34 H C 1.246 176.526 175.328 -0.080 0.000 1.057 34 H CA 1.928 57.901 56.048 -0.125 0.000 1.373 34 H CB 0.510 30.208 29.762 -0.107 0.000 1.421 34 H HN -0.585 7.298 8.280 -0.592 0.042 0.532 35 T N 1.229 115.813 114.554 0.049 0.000 3.500 35 T HA -0.048 4.316 4.350 0.024 0.000 0.244 35 T C -1.745 172.945 174.700 -0.017 0.000 0.962 35 T CA -0.910 61.200 62.100 0.017 0.000 0.932 35 T CB -0.516 68.363 68.868 0.019 0.000 1.096 35 T HN -0.476 7.791 8.240 0.046 0.000 0.617 36 A N 2.549 125.347 122.820 -0.037 0.000 2.273 36 A HA 0.294 4.592 4.320 -0.038 0.000 0.315 36 A C -1.319 176.245 177.584 -0.033 0.000 1.256 36 A CA -0.670 51.340 52.037 -0.046 0.000 0.851 36 A CB 0.955 19.907 19.000 -0.079 0.000 1.172 36 A HN -0.880 7.121 8.150 -0.039 0.126 0.508 37 L N 0.195 121.404 121.223 -0.023 0.000 2.565 37 L HA 0.395 4.723 4.340 -0.020 0.000 0.261 37 L C -0.530 176.331 176.870 -0.015 0.000 0.932 37 L CA -0.911 53.918 54.840 -0.017 0.000 0.878 37 L CB 0.350 42.402 42.059 -0.011 0.000 1.333 37 L HN 0.035 8.252 8.230 -0.022 0.000 0.409 38 D N 0.000 120.391 120.400 -0.014 0.000 0.000 38 D HA 0.000 4.632 4.640 -0.013 0.000 0.000 38 D CA 0.000 53.993 54.000 -0.012 0.000 0.000 38 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 38 D HN 0.000 8.361 8.370 -0.015 0.000 0.000