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 1wuw_1_B DATA FIRST_RESID 51 DATA SEQUENCE KSccRSTLGR NcYNLcRVRG AQKLcANAcR cKLTSGLKcP SSFPK 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.545 176.600 -0.092 0.000 0.988 51 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 51 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 52 S N 1.395 117.009 115.700 -0.143 0.000 2.541 52 S HA 0.680 5.150 4.470 0.000 0.000 0.283 52 S C -0.359 174.094 174.600 -0.245 0.000 1.196 52 S CA -0.545 57.467 58.200 -0.314 0.000 1.062 52 S CB 0.953 63.701 63.200 -0.754 0.000 1.009 52 S HN 0.543 nan 8.310 nan 0.000 0.502 53 c N 2.921 121.383 118.600 -0.230 0.000 2.381 53 c HA 0.653 5.223 4.570 0.000 0.000 0.328 53 c C 0.066 174.168 174.090 0.020 0.000 1.190 53 c CA -0.853 55.421 56.329 -0.091 0.000 1.369 53 c CB -0.518 41.954 42.510 -0.064 0.000 2.029 53 c HN 1.022 nan 8.230 nan 0.000 0.448 54 c N 1.860 120.505 118.600 0.075 0.000 2.562 54 c HA 0.473 5.044 4.570 0.000 0.000 0.332 54 c C 1.844 176.023 174.090 0.149 0.000 1.201 54 c CA -0.722 55.697 56.329 0.150 0.000 1.803 54 c CB 1.539 44.070 42.510 0.035 0.000 2.328 54 c HN 0.980 nan 8.230 nan 0.000 0.500 55 R N 0.820 121.358 120.500 0.063 0.000 2.115 55 R HA 0.032 4.372 4.340 0.000 0.000 0.226 55 R C 0.754 177.003 176.300 -0.084 0.000 1.100 55 R CA 1.274 57.284 56.100 -0.150 0.000 0.980 55 R CB 0.009 30.170 30.300 -0.231 0.000 0.875 55 R HN 0.890 nan 8.270 nan 0.000 0.445 56 S N -2.494 113.189 115.700 -0.027 0.000 2.688 56 S HA 0.110 4.580 4.470 0.000 0.000 0.275 56 S C 0.839 175.442 174.600 0.005 0.000 1.175 56 S CA -0.348 57.840 58.200 -0.019 0.000 0.818 56 S CB 1.331 64.515 63.200 -0.027 0.000 1.157 56 S HN 0.121 nan 8.310 nan 0.000 0.482 57 T N 0.008 114.565 114.554 0.006 0.000 2.833 57 T HA -0.022 4.328 4.350 0.000 0.000 0.269 57 T C 1.862 176.576 174.700 0.024 0.000 1.054 57 T CA 1.360 63.469 62.100 0.016 0.000 1.135 57 T CB -0.927 67.947 68.868 0.011 0.000 0.869 57 T HN 0.521 nan 8.240 nan 0.000 0.466 58 L N 0.964 122.199 121.223 0.019 0.000 2.046 58 L HA 0.066 4.406 4.340 0.000 0.000 0.208 58 L C 3.192 180.087 176.870 0.042 0.000 1.077 58 L CA 1.549 56.404 54.840 0.025 0.000 0.747 58 L CB -1.263 40.806 42.059 0.017 0.000 0.896 58 L HN 0.471 nan 8.230 nan 0.000 0.432 59 G N -0.035 108.792 108.800 0.044 0.000 2.402 59 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 59 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 59 G C 1.723 176.682 174.900 0.098 0.000 1.162 59 G CA 0.687 45.829 45.100 0.070 0.000 0.777 59 G HN 0.194 nan 8.290 nan 0.000 0.539 60 R N 1.233 121.778 120.500 0.075 0.000 2.073 60 R HA -0.068 4.272 4.340 0.000 0.000 0.234 60 R C 2.216 178.590 176.300 0.122 0.000 1.134 60 R CA 1.823 57.980 56.100 0.095 0.000 0.952 60 R CB -1.050 29.284 30.300 0.056 0.000 0.850 60 R HN 0.374 nan 8.270 nan 0.000 0.433 61 N N -0.147 118.601 118.700 0.081 0.000 2.069 61 N HA -0.185 4.555 4.740 0.000 0.000 0.191 61 N C 1.821 177.375 175.510 0.074 0.000 1.031 61 N CA 1.744 54.834 53.050 0.066 0.000 0.852 61 N CB -0.905 37.607 38.487 0.043 0.000 1.018 61 N HN 0.392 nan 8.380 nan 0.000 0.423 62 c N -0.287 118.362 118.600 0.081 0.000 2.393 62 c HA -0.171 4.399 4.570 0.000 0.000 0.276 62 c C 2.583 176.729 174.090 0.094 0.000 1.215 62 c CA 1.242 57.617 56.329 0.076 0.000 1.743 62 c CB -1.762 40.798 42.510 0.083 0.000 2.044 62 c HN 0.607 nan 8.230 nan 0.000 0.464 63 Y N 2.100 122.411 120.300 0.019 0.000 2.145 63 Y HA -0.124 4.427 4.550 0.000 0.000 0.286 63 Y C 2.285 178.193 175.900 0.013 0.000 1.145 63 Y CA 2.454 60.565 58.100 0.018 0.000 1.148 63 Y CB -0.527 37.947 38.460 0.023 0.000 0.981 63 Y HN 0.389 nan 8.280 nan 0.000 0.507 64 N N 0.275 119.046 118.700 0.119 0.000 2.188 64 N HA -0.153 4.587 4.740 0.000 0.000 0.184 64 N C 1.855 177.335 175.510 -0.051 0.000 1.018 64 N CA 1.544 54.609 53.050 0.026 0.000 0.858 64 N CB -0.496 38.042 38.487 0.086 0.000 0.989 64 N HN 0.399 nan 8.380 nan 0.000 0.426 65 L N -0.346 120.861 121.223 -0.025 0.000 2.056 65 L HA -0.138 4.202 4.340 0.000 0.000 0.207 65 L C 2.548 179.376 176.870 -0.071 0.000 1.078 65 L CA 0.717 55.535 54.840 -0.035 0.000 0.749 65 L CB -0.397 41.655 42.059 -0.012 0.000 0.901 65 L HN 0.294 nan 8.230 nan 0.000 0.433 66 c N 0.405 118.948 118.600 -0.095 0.000 2.401 66 c HA -0.169 4.401 4.570 0.000 0.000 0.276 66 c C 2.910 176.893 174.090 -0.177 0.000 1.233 66 c CA 0.792 57.047 56.329 -0.124 0.000 1.753 66 c CB -0.904 41.527 42.510 -0.131 0.000 2.029 66 c HN 0.380 nan 8.230 nan 0.000 0.478 67 R N 0.473 120.807 120.500 -0.277 0.000 2.339 67 R HA 0.003 4.344 4.340 0.000 0.000 0.199 67 R C 1.876 178.093 176.300 -0.139 0.000 1.018 67 R CA 0.595 56.535 56.100 -0.267 0.000 1.036 67 R CB -0.596 29.474 30.300 -0.382 0.000 0.899 67 R HN 0.538 nan 8.270 nan 0.000 0.473 68 V N 0.692 120.546 119.914 -0.100 0.000 2.407 68 V HA -0.204 3.916 4.120 0.000 0.000 0.248 68 V C 2.121 178.183 176.094 -0.053 0.000 1.055 68 V CA 1.725 63.989 62.300 -0.061 0.000 1.049 68 V CB -0.233 31.564 31.823 -0.043 0.000 0.662 68 V HN 0.219 nan 8.190 nan 0.000 0.455 69 R N -0.797 119.668 120.500 -0.059 0.000 2.369 69 R HA 0.290 4.630 4.340 0.000 0.000 0.210 69 R C 0.876 177.144 176.300 -0.053 0.000 0.881 69 R CA 0.632 56.705 56.100 -0.046 0.000 1.031 69 R CB 0.214 30.492 30.300 -0.035 0.000 1.184 69 R HN 0.479 nan 8.270 nan 0.000 0.581 70 G N 0.409 109.163 108.800 -0.075 0.000 2.437 70 G HA2 0.577 4.537 3.960 0.000 0.000 0.319 70 G HA3 0.577 4.537 3.960 0.000 0.000 0.319 70 G C -0.541 174.307 174.900 -0.087 0.000 1.158 70 G CA -0.173 44.882 45.100 -0.075 0.000 0.899 70 G HN 0.209 nan 8.290 nan 0.000 0.502 71 A N 0.549 123.335 122.820 -0.056 0.000 2.313 71 A HA 0.361 4.681 4.320 0.000 0.000 0.261 71 A C 1.383 178.945 177.584 -0.037 0.000 1.090 71 A CA -0.087 51.927 52.037 -0.039 0.000 0.807 71 A CB 0.436 19.427 19.000 -0.015 0.000 1.055 71 A HN 0.783 nan 8.150 nan 0.000 0.492 72 Q N -0.053 119.752 119.800 0.007 0.000 2.045 72 Q HA -0.238 4.103 4.340 0.000 0.000 0.206 72 Q C 1.796 177.873 176.000 0.128 0.000 0.991 72 Q CA 2.209 58.072 55.803 0.099 0.000 0.851 72 Q CB -0.232 28.581 28.738 0.124 0.000 0.911 72 Q HN 0.728 nan 8.270 nan 0.000 0.418 73 K N 0.955 121.396 120.400 0.069 0.000 2.057 73 K HA -0.134 4.186 4.320 0.000 0.000 0.206 73 K C 1.798 178.430 176.600 0.054 0.000 1.050 73 K CA 0.865 57.186 56.287 0.057 0.000 0.935 73 K CB -0.490 32.027 32.500 0.028 0.000 0.715 73 K HN 0.177 nan 8.250 nan 0.000 0.439 74 L N 0.034 121.276 121.223 0.032 0.000 2.012 74 L HA -0.238 4.102 4.340 0.000 0.000 0.210 74 L C 1.998 178.888 176.870 0.033 0.000 1.073 74 L CA 1.908 56.760 54.840 0.020 0.000 0.748 74 L CB -0.499 41.559 42.059 -0.002 0.000 0.891 74 L HN 0.275 nan 8.230 nan 0.000 0.431 75 c N -0.583 118.031 118.600 0.024 0.000 2.450 75 c HA 0.069 4.639 4.570 0.000 0.000 0.279 75 c C 3.000 177.223 174.090 0.221 0.000 1.335 75 c CA 0.302 56.647 56.329 0.025 0.000 1.749 75 c CB -1.391 40.973 42.510 -0.243 0.000 1.963 75 c HN 0.726 nan 8.230 nan 0.000 0.501 76 A N 1.660 124.658 122.820 0.297 0.000 1.877 76 A HA -0.181 4.139 4.320 0.000 0.000 0.216 76 A C 1.865 179.524 177.584 0.124 0.000 1.186 76 A CA 2.062 54.237 52.037 0.231 0.000 0.620 76 A CB -0.602 18.473 19.000 0.125 0.000 0.822 76 A HN 0.599 nan 8.150 nan 0.000 0.443 77 N N 0.374 119.127 118.700 0.088 0.000 2.142 77 N HA -0.041 4.699 4.740 0.000 0.000 0.186 77 N C 1.805 177.355 175.510 0.066 0.000 1.023 77 N CA 1.558 54.645 53.050 0.061 0.000 0.852 77 N CB -0.536 37.975 38.487 0.041 0.000 0.998 77 N HN 0.454 nan 8.380 nan 0.000 0.424 78 A N -0.301 122.559 122.820 0.068 0.000 1.933 78 A HA -0.112 4.208 4.320 0.000 0.000 0.218 78 A C 1.897 179.524 177.584 0.072 0.000 1.175 78 A CA 1.232 53.303 52.037 0.057 0.000 0.628 78 A CB -0.608 18.418 19.000 0.043 0.000 0.814 78 A HN 0.456 nan 8.150 nan 0.000 0.444 79 c N -1.505 117.160 118.600 0.108 0.000 2.855 79 c HA 0.405 4.975 4.570 0.000 0.000 0.279 79 c C 0.905 175.066 174.090 0.119 0.000 1.270 79 c CA -0.415 55.986 56.329 0.119 0.000 1.702 79 c CB -1.515 41.101 42.510 0.177 0.000 1.949 79 c HN 0.656 nan 8.230 nan 0.000 0.618 80 R N -0.744 119.826 120.500 0.116 0.000 3.416 80 R HA -0.188 4.152 4.340 0.000 0.000 0.263 80 R C -0.135 176.295 176.300 0.215 0.000 1.053 80 R CA 0.367 56.554 56.100 0.145 0.000 0.705 80 R CB -2.684 27.694 30.300 0.130 0.000 1.124 80 R HN 0.564 nan 8.270 nan 0.000 0.444 81 c N -0.014 118.665 118.600 0.132 0.000 2.325 81 c HA 0.487 5.057 4.570 0.000 0.000 0.370 81 c C 0.951 174.967 174.090 -0.124 0.000 1.217 81 c CA -0.782 55.580 56.329 0.054 0.000 2.254 81 c CB 1.508 43.955 42.510 -0.105 0.000 2.282 81 c HN 0.327 nan 8.230 nan 0.000 0.564 82 K N 0.862 121.057 120.400 -0.340 0.000 2.164 82 K HA 0.678 4.998 4.320 0.000 0.000 0.258 82 K C -1.335 175.097 176.600 -0.279 0.000 0.951 82 K CA -0.304 55.717 56.287 -0.444 0.000 0.844 82 K CB 0.865 32.835 32.500 -0.883 0.000 1.099 82 K HN 0.548 nan 8.250 nan 0.000 0.435 83 L N 1.903 123.012 121.223 -0.191 0.000 2.309 83 L HA 0.451 4.791 4.340 0.000 0.000 0.282 83 L C 0.206 177.004 176.870 -0.120 0.000 1.036 83 L CA -0.532 54.230 54.840 -0.130 0.000 0.806 83 L CB 1.868 43.889 42.059 -0.063 0.000 1.220 83 L HN 0.632 nan 8.230 nan 0.000 0.429 84 T N -0.822 113.674 114.554 -0.097 0.000 2.900 84 T HA 0.278 4.628 4.350 0.000 0.000 0.303 84 T C 0.510 175.180 174.700 -0.050 0.000 1.142 84 T CA -0.197 61.856 62.100 -0.078 0.000 1.007 84 T CB 1.696 70.513 68.868 -0.085 0.000 1.156 84 T HN 0.666 nan 8.240 nan 0.000 0.490 85 S N 1.519 117.196 115.700 -0.038 0.000 2.556 85 S HA 0.340 4.810 4.470 0.000 0.000 0.216 85 S C 1.234 175.821 174.600 -0.023 0.000 0.970 85 S CA 0.030 58.215 58.200 -0.025 0.000 0.912 85 S CB -0.281 62.908 63.200 -0.019 0.000 0.790 85 S HN 1.014 nan 8.310 nan 0.000 0.504 86 G N 1.416 110.200 108.800 -0.027 0.000 2.771 86 G HA2 0.343 4.303 3.960 0.000 0.000 0.242 86 G HA3 0.343 4.303 3.960 0.000 0.000 0.242 86 G C 0.336 175.225 174.900 -0.019 0.000 1.233 86 G CA -0.415 44.672 45.100 -0.022 0.000 0.858 86 G HN 0.269 nan 8.290 nan 0.000 0.591 87 L N -0.330 120.885 121.223 -0.013 0.000 2.529 87 L HA 0.259 4.599 4.340 0.000 0.000 0.223 87 L C 1.556 178.420 176.870 -0.010 0.000 1.113 87 L CA 1.021 55.855 54.840 -0.010 0.000 0.861 87 L CB -0.834 41.221 42.059 -0.006 0.000 1.012 87 L HN 0.706 nan 8.230 nan 0.000 0.461 88 K N -2.299 118.094 120.400 -0.010 0.000 2.482 88 K HA 0.466 4.787 4.320 0.000 0.000 0.257 88 K C -1.157 175.438 176.600 -0.008 0.000 0.969 88 K CA -0.696 55.587 56.287 -0.007 0.000 0.842 88 K CB 1.522 34.021 32.500 -0.001 0.000 1.359 88 K HN -0.268 nan 8.250 nan 0.000 0.441 89 c N 2.214 120.813 118.600 -0.001 0.000 2.459 89 c HA 0.447 5.017 4.570 0.000 0.000 0.374 89 c C -1.827 172.280 174.090 0.030 0.000 1.241 89 c CA -0.815 55.518 56.329 0.007 0.000 2.352 89 c CB 0.074 42.597 42.510 0.021 0.000 2.490 89 c HN 0.706 nan 8.230 nan 0.000 0.583 90 P HA 0.118 nan 4.420 nan 0.000 0.272 90 P C 0.473 177.831 177.300 0.097 0.000 1.230 90 P CA 0.082 63.225 63.100 0.072 0.000 0.788 90 P CB 0.461 32.219 31.700 0.097 0.000 0.949 91 S N -0.401 115.339 115.700 0.066 0.000 2.453 91 S HA -0.092 4.378 4.470 0.000 0.000 0.231 91 S C 1.758 176.376 174.600 0.030 0.000 1.005 91 S CA 0.930 59.154 58.200 0.040 0.000 0.949 91 S CB -0.928 62.284 63.200 0.020 0.000 0.774 91 S HN 0.405 nan 8.310 nan 0.000 0.510 92 S N 0.494 116.227 115.700 0.054 0.000 2.481 92 S HA 0.278 4.748 4.470 0.000 0.000 0.231 92 S C -0.206 174.267 174.600 -0.211 0.000 0.996 92 S CA 0.418 58.584 58.200 -0.057 0.000 0.942 92 S CB -0.248 62.940 63.200 -0.021 0.000 0.768 92 S HN 0.606 nan 8.310 nan 0.000 0.520 93 F N 1.196 121.132 119.950 -0.023 0.000 2.584 93 F HA 0.338 4.865 4.527 0.000 0.000 0.328 93 F C -2.055 173.724 175.800 -0.036 0.000 1.407 93 F CA -1.823 56.158 58.000 -0.032 0.000 1.145 93 F CB 1.651 40.627 39.000 -0.040 0.000 1.440 93 F HN -0.005 nan 8.300 nan 0.000 0.580 94 P HA 0.011 nan 4.420 nan 0.000 0.251 94 P C 0.295 177.613 177.300 0.030 0.000 1.223 94 P CA 0.555 63.681 63.100 0.045 0.000 0.796 94 P CB 0.703 32.411 31.700 0.013 0.000 1.068 95 K N 0.000 120.419 120.400 0.032 0.000 2.780 95 K HA 0.000 4.320 4.320 0.000 0.000 0.191 95 K CA 0.000 56.297 56.287 0.016 0.000 0.838 95 K CB 0.000 32.508 32.500 0.014 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543