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 1arf_1_A DATA FIRST_RESID 102 DATA SEQUENCE RSFVCEVCTR AFARQEYLKR HYRSHTNEK 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 102 R HA 0.000 4.247 4.340 -0.155 0.000 0.208 102 R C 0.000 175.995 176.300 -0.508 0.000 0.893 102 R CA 0.000 55.947 56.100 -0.254 0.000 0.921 102 R CB 0.000 30.162 30.300 -0.230 0.000 0.687 103 S N 1.694 117.202 115.700 -0.321 0.000 2.680 103 S HA -0.176 4.229 4.470 -0.108 0.000 0.249 103 S C -1.140 173.108 174.600 -0.587 0.000 1.358 103 S CA 1.262 59.308 58.200 -0.258 0.000 0.963 103 S CB 0.402 63.584 63.200 -0.031 0.000 0.984 103 S HN 0.031 8.231 8.310 -0.183 0.000 0.584 104 F N 0.687 120.690 119.950 0.088 0.000 2.579 104 F HA 0.194 4.779 4.527 0.096 0.000 0.325 104 F C -1.965 173.912 175.800 0.128 0.000 1.162 104 F CA -0.434 57.637 58.000 0.118 0.000 0.946 104 F CB 2.506 41.598 39.000 0.153 0.000 1.211 104 F HN 0.004 8.513 8.300 0.348 0.000 0.447 105 V N 2.747 122.790 119.914 0.215 0.000 2.628 105 V HA 0.462 4.750 4.120 0.102 -0.107 0.306 105 V C -0.882 175.297 176.094 0.143 0.000 1.045 105 V CA -2.475 59.900 62.300 0.124 0.000 0.905 105 V CB 1.822 33.666 31.823 0.035 0.000 0.997 105 V HN 0.011 8.302 8.190 0.168 0.000 0.436 106 C N 7.773 127.130 119.300 0.094 0.000 2.416 106 C HA 0.112 4.616 4.460 0.074 0.000 0.355 106 C C 1.002 176.002 174.990 0.018 0.000 1.211 106 C CA -0.569 58.482 59.018 0.056 0.000 1.699 106 C CB -0.805 26.983 27.740 0.079 0.000 2.310 106 C HN 1.111 9.269 8.230 0.029 0.090 0.539 107 E N 7.535 127.762 120.200 0.046 0.000 2.393 107 E HA -0.343 4.028 4.350 0.035 0.000 0.201 107 E C -0.101 176.490 176.600 -0.014 0.000 1.025 107 E CA 2.358 58.784 56.400 0.043 0.000 0.856 107 E CB -0.769 28.991 29.700 0.100 0.000 0.771 107 E HN 0.565 8.989 8.360 0.106 0.000 0.526 108 V N -0.480 119.377 119.914 -0.095 0.000 2.278 108 V HA -0.255 3.758 4.120 -0.180 0.000 0.238 108 V C 1.318 177.340 176.094 -0.119 0.000 1.039 108 V CA 2.587 64.749 62.300 -0.231 0.000 1.017 108 V CB 0.563 31.960 31.823 -0.711 0.000 0.657 108 V HN -0.576 7.463 8.190 -0.125 0.076 0.462 109 C N -4.756 114.560 119.300 0.026 0.000 2.614 109 C HA 0.434 4.918 4.460 0.041 0.000 0.299 109 C C 0.446 175.445 174.990 0.015 0.000 1.293 109 C CA -1.847 57.222 59.018 0.085 0.000 1.713 109 C CB -0.086 27.806 27.740 0.253 0.000 1.890 109 C HN -0.169 8.152 8.230 0.152 0.000 0.602 110 T N -3.315 111.236 114.554 -0.005 0.000 3.978 110 T HA -0.593 3.762 4.350 -0.011 -0.011 0.338 110 T C -0.792 173.867 174.700 -0.069 0.000 0.775 110 T CA 1.239 63.324 62.100 -0.024 0.000 1.866 110 T CB -1.833 67.021 68.868 -0.022 0.000 1.932 110 T HN 0.515 8.697 8.240 -0.006 0.054 0.801 111 R N 0.747 121.179 120.500 -0.114 0.000 2.340 111 R HA 0.027 4.222 4.340 -0.242 0.000 0.300 111 R C -1.042 175.040 176.300 -0.363 0.000 1.069 111 R CA -0.135 55.790 56.100 -0.291 0.000 0.984 111 R CB 1.250 31.284 30.300 -0.442 0.000 1.003 111 R HN -0.895 7.287 8.270 -0.062 0.050 0.459 112 A N 4.121 126.715 122.820 -0.376 0.000 2.295 112 A HA 0.838 5.335 4.320 -0.054 -0.209 0.318 112 A C -0.989 176.320 177.584 -0.458 0.000 1.134 112 A CA -1.127 50.771 52.037 -0.233 0.000 0.827 112 A CB 2.057 20.997 19.000 -0.099 0.000 1.136 112 A HN 0.321 8.266 8.150 -0.342 0.000 0.493 113 F N 0.084 120.063 119.950 0.049 0.000 2.654 113 F HA 0.275 4.789 4.527 -0.021 0.000 0.334 113 F C 0.201 176.078 175.800 0.129 0.000 1.078 113 F CA -0.934 57.096 58.000 0.049 0.000 0.986 113 F CB 3.030 42.070 39.000 0.066 0.000 1.362 113 F HN 0.524 9.008 8.300 0.307 0.000 0.498 114 A N 0.006 123.039 122.820 0.354 0.000 2.132 114 A HA 0.068 4.527 4.320 0.232 0.000 0.213 114 A C -0.630 177.114 177.584 0.268 0.000 1.154 114 A CA 0.752 52.949 52.037 0.266 0.000 0.753 114 A CB 0.273 19.393 19.000 0.199 0.000 0.826 114 A HN 0.334 8.724 8.150 0.399 0.000 0.469 115 R N -3.145 117.506 120.500 0.251 0.000 2.643 115 R HA 0.235 4.506 4.340 -0.116 0.000 0.269 115 R C -0.797 175.313 176.300 -0.315 0.000 1.037 115 R CA -1.406 54.659 56.100 -0.057 0.000 0.894 115 R CB 1.658 31.921 30.300 -0.062 0.000 1.238 115 R HN -0.639 7.826 8.270 0.382 0.035 0.459 116 Q N 2.554 121.823 119.800 -0.885 0.000 2.170 116 Q HA -0.387 3.574 4.340 -0.631 0.000 0.203 116 Q C 1.347 177.122 176.000 -0.375 0.000 0.976 116 Q CA 3.389 58.718 55.803 -0.790 0.000 0.858 116 Q CB 0.086 28.239 28.738 -0.976 0.000 0.907 116 Q HN 0.381 7.970 8.270 -1.134 0.000 0.433 117 E N -0.099 119.879 120.200 -0.369 0.000 2.035 117 E HA -0.330 3.866 4.350 -0.256 0.000 0.204 117 E C 1.592 177.994 176.600 -0.330 0.000 1.025 117 E CA 3.064 59.262 56.400 -0.337 0.000 0.835 117 E CB -1.262 28.183 29.700 -0.426 0.000 0.764 117 E HN 0.400 8.509 8.360 -0.397 0.013 0.457 118 Y N -3.121 116.970 120.300 -0.348 0.000 2.241 118 Y HA -0.283 4.056 4.550 -0.351 0.000 0.286 118 Y C 2.365 177.777 175.900 -0.814 0.000 1.166 118 Y CA 2.940 60.714 58.100 -0.544 0.000 1.203 118 Y CB -0.895 37.177 38.460 -0.646 0.000 0.977 118 Y HN -0.290 7.728 8.280 -0.438 0.000 0.529 119 L N 0.437 121.323 121.223 -0.561 0.000 1.993 119 L HA -0.329 3.662 4.340 -0.582 0.000 0.206 119 L C 1.278 178.173 176.870 0.042 0.000 1.074 119 L CA 2.721 57.372 54.840 -0.315 0.000 0.746 119 L CB -0.492 41.566 42.059 -0.001 0.000 0.896 119 L HN -0.772 7.077 8.230 -0.402 0.139 0.435 120 K N -1.003 119.424 120.400 0.046 0.000 2.052 120 K HA -0.526 3.947 4.320 0.255 0.000 0.215 120 K C 2.701 179.368 176.600 0.111 0.000 1.053 120 K CA 3.781 60.137 56.287 0.115 0.000 0.934 120 K CB -0.131 32.368 32.500 -0.000 0.000 0.717 120 K HN 0.309 8.424 8.250 -0.049 0.106 0.450 121 R N -3.244 117.261 120.500 0.007 0.000 2.073 121 R HA -0.225 4.119 4.340 0.007 0.000 0.234 121 R C 2.720 179.038 176.300 0.031 0.000 1.134 121 R CA 2.308 58.410 56.100 0.004 0.000 0.952 121 R CB -0.344 29.934 30.300 -0.037 0.000 0.850 121 R HN -0.062 8.170 8.270 -0.064 0.000 0.433 122 H N 1.888 120.897 119.070 -0.101 0.000 2.394 122 H HA -0.304 4.194 4.556 -0.097 0.000 0.297 122 H C 2.701 177.974 175.328 -0.091 0.000 1.113 122 H CA 3.602 59.580 56.048 -0.116 0.000 1.277 122 H CB -0.097 29.555 29.762 -0.184 0.000 1.370 122 H HN 0.281 8.375 8.280 0.002 0.187 0.506 123 Y N 0.714 121.001 120.300 -0.022 0.000 2.333 123 Y HA -0.170 4.450 4.550 0.116 0.000 0.290 123 Y C 2.119 177.978 175.900 -0.068 0.000 1.144 123 Y CA 2.633 60.749 58.100 0.026 0.000 1.228 123 Y CB -0.443 38.092 38.460 0.125 0.000 0.985 123 Y HN 0.683 8.937 8.280 0.306 0.209 0.542 124 R N -0.492 120.057 120.500 0.083 0.000 2.241 124 R HA -0.325 4.053 4.340 0.064 0.000 0.224 124 R C 0.570 176.842 176.300 -0.047 0.000 1.101 124 R CA 1.543 57.657 56.100 0.024 0.000 0.995 124 R CB -0.685 29.615 30.300 0.001 0.000 0.870 124 R HN 0.491 8.628 8.270 0.072 0.177 0.463 125 S N -4.303 111.281 115.700 -0.194 0.000 2.575 125 S HA -0.051 4.339 4.470 -0.134 0.000 0.215 125 S C 0.858 175.307 174.600 -0.250 0.000 0.966 125 S CA 1.413 59.458 58.200 -0.258 0.000 0.911 125 S CB 0.148 63.118 63.200 -0.384 0.000 0.780 125 S HN -0.286 7.661 8.310 -0.302 0.182 0.514 126 H N 1.634 120.673 119.070 -0.051 0.000 2.586 126 H HA 0.268 4.804 4.556 -0.032 0.000 0.273 126 H C 0.925 176.280 175.328 0.044 0.000 0.997 126 H CA -0.003 56.045 56.048 0.001 0.000 1.177 126 H CB 0.131 29.924 29.762 0.052 0.000 1.471 126 H HN 0.145 8.210 8.280 -0.019 0.204 0.538 127 T N -1.407 113.220 114.554 0.122 0.000 2.869 127 T HA -0.309 4.097 4.350 0.093 0.000 0.270 127 T C 0.083 174.825 174.700 0.069 0.000 1.082 127 T CA 2.767 64.916 62.100 0.082 0.000 1.123 127 T CB -0.029 68.864 68.868 0.042 0.000 0.856 127 T HN -0.429 7.789 8.240 0.069 0.063 0.499 128 N N 0.436 119.179 118.700 0.072 0.000 2.793 128 N HA 0.068 4.842 4.740 0.055 0.000 0.251 128 N C -1.962 173.588 175.510 0.067 0.000 1.308 128 N CA 0.256 53.340 53.050 0.057 0.000 0.781 128 N CB 1.422 39.930 38.487 0.035 0.000 1.439 128 N HN -0.530 7.859 8.380 0.080 0.039 0.562 129 E N 2.786 123.036 120.200 0.083 0.000 2.432 129 E HA 0.174 4.566 4.350 0.070 0.000 0.272 129 E C -1.672 174.958 176.600 0.051 0.000 0.937 129 E CA 0.481 56.934 56.400 0.088 0.000 0.812 129 E CB 0.524 30.335 29.700 0.184 0.000 1.377 129 E HN 0.223 8.630 8.360 0.078 0.000 0.399 130 K N 0.000 120.422 120.400 0.037 0.000 0.000 130 K HA 0.000 4.331 4.320 0.018 0.000 0.000 130 K CA 0.000 56.301 56.287 0.023 0.000 0.000 130 K CB 0.000 32.512 32.500 0.020 0.000 0.000 130 K HN 0.000 8.272 8.250 0.037 0.000 0.000