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 2elw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIKQ HCRFCKKKYS DVKNLIKHIR DMHDPQD 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.987 116.688 115.700 0.002 0.000 2.624 2 S HA 0.112 4.584 4.470 0.002 0.000 0.263 2 S C -0.478 174.124 174.600 0.003 0.000 1.287 2 S CA 0.076 58.278 58.200 0.003 0.000 0.990 2 S CB 0.770 63.972 63.200 0.003 0.000 0.950 2 S HN -0.059 8.253 8.310 0.002 0.000 0.561 3 S N 1.751 117.453 115.700 0.003 0.000 2.505 3 S HA 0.155 4.627 4.470 0.004 0.000 0.280 3 S C 0.232 174.835 174.600 0.006 0.000 1.197 3 S CA -0.385 57.817 58.200 0.004 0.000 1.138 3 S CB 0.180 63.382 63.200 0.003 0.000 1.010 3 S HN 0.262 8.574 8.310 0.003 0.000 0.480 4 G N 4.082 112.886 108.800 0.007 0.000 2.964 4 G HA2 0.149 4.114 3.960 0.008 0.000 0.191 4 G HA3 0.149 4.114 3.960 0.009 0.000 0.191 4 G C -1.062 173.844 174.900 0.011 0.000 1.978 4 G CA -0.408 44.697 45.100 0.009 0.000 0.861 4 G HN 0.328 8.622 8.290 0.006 0.000 0.584 5 S N 0.272 115.981 115.700 0.014 0.000 2.537 5 S HA 0.113 4.594 4.470 0.017 0.000 0.301 5 S C 0.134 174.746 174.600 0.020 0.000 1.092 5 S CA -0.197 58.014 58.200 0.018 0.000 1.048 5 S CB 1.870 65.083 63.200 0.022 0.000 1.053 5 S HN -0.244 8.074 8.310 0.014 0.000 0.501 6 S N 3.068 118.782 115.700 0.024 0.000 2.519 6 S HA 0.138 4.618 4.470 0.016 0.000 0.245 6 S C 0.234 174.859 174.600 0.041 0.000 1.152 6 S CA -0.202 58.011 58.200 0.023 0.000 1.175 6 S CB -0.066 63.143 63.200 0.015 0.000 0.829 6 S HN 0.016 8.341 8.310 0.025 0.000 0.472 7 G N 2.381 111.213 108.800 0.054 0.000 2.828 7 G HA2 -0.131 3.881 3.960 0.087 0.000 0.262 7 G HA3 -0.131 3.905 3.960 0.126 0.000 0.262 7 G C 0.447 175.410 174.900 0.106 0.000 1.033 7 G CA -0.453 44.704 45.100 0.096 0.000 1.248 7 G HN -0.157 8.076 8.290 0.043 0.083 0.551 8 I N 0.021 120.633 120.570 0.069 0.000 2.074 8 I HA -0.403 3.796 4.170 0.049 0.000 0.238 8 I C 0.825 176.975 176.117 0.055 0.000 1.037 8 I CA 1.714 63.046 61.300 0.053 0.000 1.301 8 I CB -0.792 37.229 38.000 0.034 0.000 1.016 8 I HN 0.140 8.384 8.210 0.057 0.000 0.400 9 K N 0.263 120.686 120.400 0.039 0.000 2.580 9 K HA -0.290 4.018 4.320 -0.020 0.000 0.278 9 K C -0.216 176.356 176.600 -0.046 0.000 0.960 9 K CA 0.720 56.992 56.287 -0.025 0.000 0.988 9 K CB 0.118 32.569 32.500 -0.083 0.000 0.887 9 K HN -0.469 7.806 8.250 0.043 0.000 0.509 10 Q N 0.826 120.562 119.800 -0.106 0.000 2.215 10 Q HA 0.225 4.644 4.340 0.131 0.000 0.256 10 Q C -1.049 174.811 176.000 -0.233 0.000 0.972 10 Q CA -0.967 54.817 55.803 -0.032 0.000 0.889 10 Q CB 3.311 32.062 28.738 0.022 0.000 1.281 10 Q HN 0.296 8.512 8.270 -0.088 0.000 0.456 11 H N -1.231 117.894 119.070 0.093 0.000 2.823 11 H HA 0.365 5.116 4.556 0.169 -0.094 0.332 11 H C -0.327 175.074 175.328 0.123 0.000 0.980 11 H CA -1.163 54.956 56.048 0.119 0.000 1.286 11 H CB 0.775 30.585 29.762 0.080 0.000 1.541 11 H HN 0.032 8.490 8.280 0.297 0.000 0.521 12 C N 4.752 124.212 119.300 0.266 0.000 2.740 12 C HA -0.166 4.448 4.460 0.256 0.000 0.399 12 C C 0.811 175.915 174.990 0.191 0.000 1.257 12 C CA 1.177 60.362 59.018 0.277 0.000 1.844 12 C CB 1.174 29.166 27.740 0.421 0.000 2.682 12 C HN 0.503 8.907 8.230 0.290 0.000 0.661 13 R N 3.223 123.787 120.500 0.106 0.000 2.221 13 R HA 0.074 4.386 4.340 -0.047 0.000 0.195 13 R C 0.497 176.663 176.300 -0.224 0.000 0.956 13 R CA 1.753 57.784 56.100 -0.116 0.000 1.064 13 R CB 0.585 30.710 30.300 -0.293 0.000 1.049 13 R HN 0.489 8.885 8.270 0.210 0.000 0.534 14 F N -1.222 118.616 119.950 -0.188 0.000 2.074 14 F HA -0.169 4.208 4.527 -0.250 0.000 0.293 14 F C 1.591 177.270 175.800 -0.202 0.000 1.116 14 F CA 2.452 60.223 58.000 -0.383 0.000 1.212 14 F CB -0.215 38.095 39.000 -1.149 0.000 0.998 14 F HN -0.058 8.337 8.300 0.159 0.000 0.471 15 C N -6.354 113.048 119.300 0.171 0.000 2.590 15 C HA 0.079 4.667 4.460 0.213 0.000 0.272 15 C C -0.492 174.616 174.990 0.196 0.000 1.338 15 C CA -1.319 57.862 59.018 0.272 0.000 1.746 15 C CB 1.584 29.622 27.740 0.495 0.000 2.020 15 C HN -0.118 8.266 8.230 0.256 0.000 0.531 16 K N -1.491 119.020 120.400 0.186 0.000 3.125 16 K HA -0.410 4.262 4.320 0.148 -0.263 0.268 16 K C -0.880 175.820 176.600 0.166 0.000 1.078 16 K CA 1.140 57.514 56.287 0.145 0.000 0.775 16 K CB -2.725 29.822 32.500 0.079 0.000 1.253 16 K HN 0.179 8.522 8.250 0.209 0.032 0.486 17 K N -1.526 119.005 120.400 0.219 0.000 2.267 17 K HA 0.113 4.501 4.320 0.113 0.000 0.236 17 K C -1.430 175.279 176.600 0.182 0.000 1.030 17 K CA -1.088 55.296 56.287 0.163 0.000 0.930 17 K CB 2.384 34.960 32.500 0.126 0.000 1.182 17 K HN -0.519 7.901 8.250 0.283 0.000 0.474 18 K N -1.240 119.186 120.400 0.043 0.000 2.182 18 K HA 0.161 4.498 4.320 0.029 0.000 0.262 18 K C -0.597 175.892 176.600 -0.185 0.000 0.957 18 K CA -0.543 55.737 56.287 -0.013 0.000 0.842 18 K CB 1.027 33.525 32.500 -0.004 0.000 1.099 18 K HN -0.092 8.132 8.250 -0.043 0.000 0.438 19 Y N 2.831 123.022 120.300 -0.182 0.000 2.524 19 Y HA 0.165 4.649 4.550 -0.110 0.000 0.347 19 Y C -0.330 175.485 175.900 -0.142 0.000 1.005 19 Y CA -0.463 57.553 58.100 -0.140 0.000 1.025 19 Y CB 3.808 42.200 38.460 -0.114 0.000 1.275 19 Y HN -0.316 7.893 8.280 -0.118 0.000 0.460 20 S N 0.891 116.624 115.700 0.056 0.000 2.355 20 S HA -0.090 4.371 4.470 -0.015 0.000 0.216 20 S C -0.172 174.452 174.600 0.040 0.000 1.037 20 S CA 0.581 58.791 58.200 0.017 0.000 0.955 20 S CB 0.647 63.846 63.200 -0.000 0.000 0.877 20 S HN 0.127 8.476 8.310 0.065 0.000 0.488 21 D N 2.154 122.598 120.400 0.073 0.000 2.249 21 D HA 0.223 4.881 4.640 0.030 0.000 0.246 21 D C -0.066 176.259 176.300 0.042 0.000 1.114 21 D CA -0.418 53.612 54.000 0.050 0.000 0.854 21 D CB 1.399 42.226 40.800 0.045 0.000 1.132 21 D HN -0.195 8.238 8.370 0.104 0.000 0.461 22 V N 5.592 125.514 119.914 0.013 0.000 2.332 22 V HA -0.493 3.613 4.120 -0.024 0.000 0.248 22 V C 1.041 177.119 176.094 -0.028 0.000 1.055 22 V CA 3.707 66.000 62.300 -0.011 0.000 1.038 22 V CB 0.388 32.210 31.823 -0.002 0.000 0.651 22 V HN 0.451 8.650 8.190 0.014 0.000 0.450 23 K N -1.723 118.672 120.400 -0.010 0.000 2.034 23 K HA -0.407 3.904 4.320 -0.015 0.000 0.214 23 K C 2.431 179.016 176.600 -0.026 0.000 1.051 23 K CA 3.347 59.627 56.287 -0.012 0.000 0.931 23 K CB -1.336 31.164 32.500 0.001 0.000 0.715 23 K HN 0.280 8.522 8.250 0.002 0.009 0.446 24 N N -1.145 117.548 118.700 -0.012 0.000 2.104 24 N HA -0.233 4.513 4.740 0.009 0.000 0.190 24 N C 2.104 177.512 175.510 -0.169 0.000 1.024 24 N CA 2.399 55.443 53.050 -0.010 0.000 0.853 24 N CB -0.633 37.924 38.487 0.117 0.000 1.008 24 N HN -0.748 7.640 8.380 0.014 0.000 0.424 25 L N 0.777 121.804 121.223 -0.327 0.000 1.955 25 L HA -0.358 3.324 4.340 -1.098 0.000 0.213 25 L C 1.463 178.219 176.870 -0.190 0.000 1.072 25 L CA 3.213 57.738 54.840 -0.525 0.000 0.755 25 L CB -0.246 41.596 42.059 -0.362 0.000 0.888 25 L HN -0.810 7.222 8.230 -0.198 0.080 0.432 26 I N -1.779 118.730 120.570 -0.101 0.000 2.091 26 I HA -0.770 3.383 4.170 -0.029 0.000 0.240 26 I C 1.875 177.953 176.117 -0.066 0.000 1.046 26 I CA 4.678 65.947 61.300 -0.052 0.000 1.306 26 I CB -0.644 37.337 38.000 -0.032 0.000 1.018 26 I HN -0.247 7.905 8.210 -0.096 0.000 0.404 27 K N -1.364 119.000 120.400 -0.060 0.000 2.063 27 K HA -0.482 3.802 4.320 -0.061 0.000 0.208 27 K C 2.296 178.849 176.600 -0.079 0.000 1.048 27 K CA 3.406 59.659 56.287 -0.056 0.000 0.928 27 K CB -0.054 32.429 32.500 -0.028 0.000 0.713 27 K HN -0.686 7.531 8.250 -0.055 0.000 0.442 28 H N 0.069 119.034 119.070 -0.176 0.000 2.352 28 H HA -0.263 4.200 4.556 -0.155 0.000 0.299 28 H C 2.192 177.359 175.328 -0.268 0.000 1.097 28 H CA 3.415 59.340 56.048 -0.205 0.000 1.311 28 H CB -0.225 29.374 29.762 -0.271 0.000 1.377 28 H HN -0.272 7.903 8.280 -0.023 0.091 0.504 29 I N 0.145 120.470 120.570 -0.409 0.000 2.091 29 I HA -0.553 3.319 4.170 -0.497 0.000 0.239 29 I C 2.415 178.271 176.117 -0.435 0.000 1.061 29 I CA 4.245 65.304 61.300 -0.402 0.000 1.317 29 I CB -0.178 37.763 38.000 -0.098 0.000 1.031 29 I HN 0.256 8.289 8.210 -0.158 0.083 0.401 30 R N -3.336 117.004 120.500 -0.266 0.000 2.280 30 R HA -0.258 3.956 4.340 -0.211 0.000 0.207 30 R C 1.493 177.660 176.300 -0.222 0.000 1.043 30 R CA 2.191 58.166 56.100 -0.208 0.000 1.006 30 R CB -0.459 29.767 30.300 -0.124 0.000 0.885 30 R HN -0.644 7.508 8.270 -0.198 0.000 0.467 31 D N -0.724 119.507 120.400 -0.281 0.000 2.091 31 D HA -0.127 4.421 4.640 -0.153 0.000 0.199 31 D C 1.172 177.307 176.300 -0.275 0.000 0.980 31 D CA 2.728 56.591 54.000 -0.229 0.000 0.831 31 D CB 0.503 41.196 40.800 -0.178 0.000 0.987 31 D HN -0.357 7.611 8.370 -0.337 0.200 0.460 32 M N -4.199 115.110 119.600 -0.486 0.000 2.740 32 M HA 0.129 4.462 4.480 -0.244 0.000 0.253 32 M C 1.316 177.377 176.300 -0.398 0.000 1.341 32 M CA 0.668 55.708 55.300 -0.433 0.000 1.176 32 M CB 1.836 34.138 32.600 -0.497 0.000 1.310 32 M HN -0.276 7.577 8.290 -0.729 0.000 0.531 33 H N -1.042 117.754 119.070 -0.456 0.000 2.768 33 H HA 0.191 4.478 4.556 -0.449 0.000 0.228 33 H C -0.923 174.115 175.328 -0.483 0.000 1.812 33 H CA -1.980 53.703 56.048 -0.608 0.000 1.273 33 H CB -2.483 26.531 29.762 -1.246 0.000 1.631 33 H HN -0.277 7.298 8.280 -1.058 0.070 0.526 34 D N 2.686 122.965 120.400 -0.203 0.000 2.505 34 D HA 0.160 4.708 4.640 -0.153 0.000 0.242 34 D C -1.596 174.654 176.300 -0.083 0.000 1.136 34 D CA -3.085 50.829 54.000 -0.142 0.000 0.954 34 D CB 0.672 41.398 40.800 -0.123 0.000 1.002 34 D HN -0.663 7.515 8.370 -0.179 0.085 0.512 35 P HA 0.090 4.503 4.420 -0.011 0.000 0.271 35 P C 0.184 177.477 177.300 -0.012 0.000 1.216 35 P CA -0.245 62.844 63.100 -0.017 0.000 0.771 35 P CB 0.852 32.564 31.700 0.018 0.000 0.864 36 Q N 1.949 121.746 119.800 -0.006 0.000 2.639 36 Q HA 0.009 4.343 4.340 -0.010 0.000 0.301 36 Q C -0.918 175.083 176.000 0.002 0.000 1.029 36 Q CA -0.310 55.490 55.803 -0.005 0.000 0.936 36 Q CB -1.591 27.144 28.738 -0.005 0.000 1.354 36 Q HN 0.323 8.591 8.270 -0.003 0.000 0.417 37 D N 0.000 120.404 120.400 0.007 0.000 6.856 37 D HA 0.000 4.647 4.640 0.011 0.000 0.175 37 D CA 0.000 54.007 54.000 0.012 0.000 0.868 37 D CB 0.000 40.813 40.800 0.022 0.000 0.688 37 D HN 0.000 8.261 8.370 0.006 0.112 0.683