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 1k5r_1_A DATA FIRST_RESID 5 DATA SEQUENCE FEIPDDVPLP AGWEMAKTSX GQRYFLNHID QTTTWQDPRK 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 5 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 5 F C 0.000 175.796 175.800 -0.006 0.000 0.967 5 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 5 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 6 E N 0.631 120.961 120.200 0.216 0.000 7.054 6 E HA -0.235 4.174 4.350 0.098 0.000 0.352 6 E C -0.772 175.889 176.600 0.101 0.000 0.918 6 E CA 0.142 56.617 56.400 0.126 0.000 1.185 6 E CB 0.106 29.869 29.700 0.104 0.000 0.924 6 E HN -0.267 8.214 8.360 0.201 0.000 0.289 7 I N -0.621 119.988 120.570 0.065 0.000 5.115 7 I HA -0.356 3.819 4.170 0.008 0.000 0.126 7 I C -2.329 173.755 176.117 -0.054 0.000 1.316 7 I CA -0.200 61.108 61.300 0.013 0.000 2.641 7 I CB -0.531 37.493 38.000 0.040 0.000 2.272 7 I HN 0.304 8.556 8.210 0.070 0.000 0.321 8 P HA -0.072 4.208 4.420 -0.233 0.000 0.196 8 P C 0.356 177.503 177.300 -0.254 0.000 1.130 8 P CA 1.380 64.317 63.100 -0.272 0.000 0.860 8 P CB 0.471 31.822 31.700 -0.583 0.000 0.705 9 D N -4.036 116.210 120.400 -0.257 0.000 2.860 9 D HA -0.361 4.178 4.640 -0.168 0.000 0.229 9 D C -0.881 175.308 176.300 -0.186 0.000 1.169 9 D CA 1.015 54.904 54.000 -0.185 0.000 0.737 9 D CB -0.824 39.896 40.800 -0.132 0.000 1.080 9 D HN 0.092 8.289 8.370 -0.289 0.000 0.424 10 D N -5.479 114.778 120.400 -0.238 0.000 2.955 10 D HA -0.278 4.247 4.640 -0.193 0.000 0.226 10 D C -1.259 174.953 176.300 -0.146 0.000 1.178 10 D CA 1.154 55.045 54.000 -0.181 0.000 0.808 10 D CB -0.503 40.213 40.800 -0.140 0.000 1.099 10 D HN 0.192 8.318 8.370 -0.336 0.043 0.421 11 V N -0.624 119.194 119.914 -0.161 0.000 2.532 11 V HA 0.389 4.423 4.120 -0.143 0.000 0.294 11 V C -2.680 173.300 176.094 -0.189 0.000 1.036 11 V CA -3.100 59.103 62.300 -0.162 0.000 0.876 11 V CB 2.813 34.536 31.823 -0.166 0.000 1.012 11 V HN 0.143 8.058 8.190 -0.180 0.167 0.432 12 P HA 0.053 4.375 4.420 -0.164 0.000 0.318 12 P C -1.234 175.882 177.300 -0.307 0.000 1.309 12 P CA -1.137 61.851 63.100 -0.186 0.000 0.736 12 P CB 0.804 32.431 31.700 -0.122 0.000 1.440 13 L N -0.696 120.333 121.223 -0.323 0.000 2.573 13 L HA -0.105 3.733 4.340 -0.838 0.000 0.290 13 L C -1.100 175.477 176.870 -0.487 0.000 1.247 13 L CA -0.524 54.014 54.840 -0.503 0.000 0.876 13 L CB -0.770 41.125 42.059 -0.273 0.000 1.123 13 L HN 0.034 8.132 8.230 -0.220 0.000 0.505 14 P HA -0.012 4.042 4.420 -0.611 0.000 0.271 14 P C -1.591 175.472 177.300 -0.394 0.000 1.216 14 P CA -0.407 62.183 63.100 -0.850 0.000 0.776 14 P CB 0.610 31.092 31.700 -2.029 0.000 0.881 15 A N 1.762 124.500 122.820 -0.138 0.000 2.409 15 A HA -0.084 4.277 4.320 0.070 0.000 0.262 15 A C 0.139 177.931 177.584 0.347 0.000 1.113 15 A CA 0.419 52.510 52.037 0.090 0.000 0.790 15 A CB 0.330 19.356 19.000 0.042 0.000 1.046 15 A HN 0.192 8.232 8.150 -0.182 0.000 0.496 16 G N 3.026 112.024 108.800 0.331 0.000 2.204 16 G HA2 -0.271 3.831 3.960 0.237 0.000 0.244 16 G HA3 -0.271 3.826 3.960 0.229 0.000 0.244 16 G C -1.431 173.721 174.900 0.420 0.000 1.062 16 G CA -0.090 45.197 45.100 0.313 0.000 0.798 16 G HN 0.277 8.711 8.290 0.240 0.000 0.496 17 W N -2.536 118.875 121.300 0.186 0.000 2.967 17 W HA 0.492 5.401 4.660 0.415 0.000 0.342 17 W C -1.025 175.645 176.519 0.251 0.000 1.162 17 W CA -1.742 55.777 57.345 0.290 0.000 1.085 17 W CB 2.857 32.404 29.460 0.144 0.000 1.460 17 W HN -0.748 7.748 8.180 0.527 0.000 0.584 18 E N -0.325 120.120 120.200 0.407 0.000 2.934 18 E HA 0.148 4.595 4.350 0.161 0.000 0.343 18 E C -1.005 175.647 176.600 0.087 0.000 1.148 18 E CA -0.157 56.335 56.400 0.153 0.000 0.803 18 E CB 1.129 30.783 29.700 -0.078 0.000 1.541 18 E HN -0.012 8.642 8.360 0.491 0.000 0.380 19 M N 0.168 119.861 119.600 0.154 0.000 2.224 19 M HA -0.012 4.490 4.480 -0.266 -0.181 0.297 19 M C -1.374 174.752 176.300 -0.290 0.000 1.047 19 M CA 0.948 56.177 55.300 -0.118 0.000 1.125 19 M CB -0.101 32.505 32.600 0.011 0.000 1.413 19 M HN -0.234 8.239 8.290 0.305 0.000 0.431 20 A N 0.462 122.916 122.820 -0.609 0.000 4.812 20 A HA 0.572 4.802 4.320 -0.150 0.000 0.246 20 A C -2.807 174.694 177.584 -0.138 0.000 0.986 20 A CA 0.284 52.137 52.037 -0.308 0.000 0.616 20 A CB 2.404 21.288 19.000 -0.192 0.000 1.826 20 A HN 0.285 7.788 8.150 -1.078 0.000 0.887 21 K N -0.683 119.838 120.400 0.202 0.000 2.535 21 K HA 0.406 5.009 4.320 0.471 0.000 0.251 21 K C -0.211 176.620 176.600 0.385 0.000 0.942 21 K CA -0.719 55.784 56.287 0.361 0.000 0.798 21 K CB 1.709 34.297 32.500 0.148 0.000 1.267 21 K HN 0.102 8.462 8.250 0.185 0.000 0.434 22 T N 0.240 115.000 114.554 0.342 0.000 2.895 22 T HA -0.112 4.288 4.350 0.082 0.000 0.386 22 T C 0.441 175.202 174.700 0.103 0.000 1.112 22 T CA -0.092 62.086 62.100 0.130 0.000 1.070 22 T CB 0.524 69.440 68.868 0.081 0.000 1.319 22 T HN -0.068 8.413 8.240 0.401 0.000 0.519 26 Q N -0.560 119.109 119.800 -0.219 0.000 2.171 26 Q HA -0.449 3.604 4.340 -0.479 0.000 0.177 26 Q C -0.497 175.286 176.000 -0.362 0.000 2.915 26 Q CA 1.696 57.223 55.803 -0.460 0.000 0.195 26 Q CB -0.109 28.170 28.738 -0.764 0.000 0.201 26 Q HN 0.306 8.469 8.270 -0.178 0.000 0.378 27 R N -2.336 118.073 120.500 -0.151 0.000 3.645 27 R HA -0.470 4.027 4.340 0.262 0.000 0.571 27 R C -2.053 174.338 176.300 0.152 0.000 0.241 27 R CA 1.703 57.835 56.100 0.053 0.000 1.765 27 R CB 0.035 30.266 30.300 -0.115 0.000 0.977 27 R HN 0.262 8.405 8.270 -0.096 0.069 0.578 28 Y N -8.492 111.674 120.300 -0.222 0.000 2.687 28 Y HA 0.185 4.523 4.550 -0.441 -0.053 0.338 28 Y C -1.825 173.901 175.900 -0.290 0.000 1.189 28 Y CA -1.485 56.479 58.100 -0.227 0.000 1.097 28 Y CB 0.696 39.311 38.460 0.258 0.000 1.342 28 Y HN -0.466 7.691 8.280 -0.205 0.000 0.461 29 F N -0.883 119.235 119.950 0.281 0.000 2.773 29 F HA 0.094 4.691 4.527 0.118 0.000 0.304 29 F C -0.314 175.737 175.800 0.418 0.000 1.129 29 F CA 0.529 58.722 58.000 0.321 0.000 1.378 29 F CB -0.236 39.013 39.000 0.414 0.000 1.095 29 F HN 0.666 9.058 8.300 0.152 0.000 0.565 30 L N -2.497 118.930 121.223 0.341 0.000 3.339 30 L HA -0.421 4.294 4.340 0.624 0.000 0.610 30 L C -1.198 175.693 176.870 0.036 0.000 1.015 30 L CA 0.572 55.601 54.840 0.315 0.000 1.223 30 L CB -0.094 41.992 42.059 0.045 0.000 1.327 30 L HN -0.076 8.247 8.230 0.315 0.096 0.716 31 N N 5.028 123.589 118.700 -0.231 0.000 3.243 31 N HA 0.016 3.252 4.740 -2.506 0.000 0.310 31 N C 0.185 175.322 175.510 -0.621 0.000 1.313 31 N CA -1.785 50.597 53.050 -1.113 0.000 1.204 31 N CB -1.095 37.017 38.487 -0.625 0.000 1.483 31 N HN -0.036 8.408 8.380 0.106 0.000 0.553 32 H N 1.185 119.999 119.070 -0.426 0.000 2.387 32 H HA -0.317 4.144 4.556 -0.160 0.000 0.299 32 H C 1.187 176.366 175.328 -0.250 0.000 1.099 32 H CA 2.737 58.642 56.048 -0.238 0.000 1.315 32 H CB -0.185 29.479 29.762 -0.162 0.000 1.380 32 H HN -0.255 7.915 8.280 -0.050 0.080 0.513 33 I N -4.671 115.136 120.570 -1.272 0.000 2.194 33 I HA -0.383 3.489 4.170 -0.498 0.000 0.246 33 I C 0.509 176.413 176.117 -0.356 0.000 1.093 33 I CA 2.113 62.982 61.300 -0.718 0.000 1.355 33 I CB -0.405 37.141 38.000 -0.757 0.000 1.046 33 I HN -0.252 6.648 8.210 -2.158 0.015 0.413 34 D N -0.118 120.073 120.400 -0.348 0.000 2.541 34 D HA 0.009 4.580 4.640 -0.116 0.000 0.261 34 D C 0.389 176.616 176.300 -0.121 0.000 1.415 34 D CA 1.148 55.051 54.000 -0.163 0.000 1.059 34 D CB 1.461 42.200 40.800 -0.101 0.000 0.971 34 D HN -0.672 7.542 8.370 -0.518 -0.155 0.308 35 Q N -2.505 117.233 119.800 -0.103 0.000 2.160 35 Q HA 0.052 4.352 4.340 -0.066 0.000 0.192 35 Q C -1.451 174.521 176.000 -0.047 0.000 0.637 35 Q CA 0.249 56.014 55.803 -0.065 0.000 1.004 35 Q CB 1.172 29.884 28.738 -0.044 0.000 1.375 35 Q HN 0.278 8.483 8.270 -0.108 0.000 0.339 36 T N -0.222 114.305 114.554 -0.046 0.000 2.627 36 T HA 0.377 4.705 4.350 -0.037 0.000 0.294 36 T C -2.253 172.472 174.700 0.042 0.000 1.230 36 T CA -0.721 61.373 62.100 -0.009 0.000 1.084 36 T CB 1.834 70.720 68.868 0.029 0.000 1.693 36 T HN -0.525 7.662 8.240 -0.088 0.000 0.465 37 T N -1.998 112.622 114.554 0.111 0.000 3.105 37 T HA 0.235 4.908 4.350 0.399 -0.083 0.321 37 T C -1.284 173.667 174.700 0.419 0.000 1.135 37 T CA -1.789 60.489 62.100 0.296 0.000 1.053 37 T CB 2.521 71.457 68.868 0.113 0.000 1.133 37 T HN -0.189 8.095 8.240 0.073 0.000 0.463 38 T N 0.264 115.197 114.554 0.631 0.000 2.829 38 T HA -0.112 4.515 4.350 0.462 0.000 0.293 38 T C -0.516 174.541 174.700 0.596 0.000 0.970 38 T CA 0.094 62.533 62.100 0.564 0.000 1.168 38 T CB 0.223 69.488 68.868 0.662 0.000 0.911 38 T HN 0.193 8.916 8.240 0.806 0.000 0.535 39 W N 4.814 126.201 121.300 0.145 0.000 3.067 39 W HA 0.030 4.729 4.660 0.065 0.000 0.417 39 W C -1.087 175.474 176.519 0.070 0.000 1.029 39 W CA -0.899 56.492 57.345 0.077 0.000 1.992 39 W CB 0.622 30.106 29.460 0.039 0.000 1.122 39 W HN 0.244 8.720 8.180 0.494 0.000 0.681 40 Q N -4.729 115.165 119.800 0.157 0.000 1.700 40 Q HA -0.030 4.290 4.340 -0.035 0.000 0.157 40 Q C -2.756 173.316 176.000 0.120 0.000 0.667 40 Q CA 0.280 56.120 55.803 0.061 0.000 0.718 40 Q CB 0.901 29.685 28.738 0.077 0.000 1.160 40 Q HN -0.389 7.959 8.270 0.253 0.075 0.356 41 D N -3.216 117.291 120.400 0.179 0.000 2.687 41 D HA 0.123 4.902 4.640 0.232 0.000 0.213 41 D C -2.039 174.338 176.300 0.127 0.000 1.218 41 D CA -1.318 52.779 54.000 0.162 0.000 0.768 41 D CB 0.499 41.344 40.800 0.075 0.000 1.855 41 D HN -0.584 7.912 8.370 0.209 0.000 0.508 42 P HA -0.091 4.350 4.420 0.034 0.000 0.225 42 P C -0.530 176.700 177.300 -0.117 0.000 1.156 42 P CA 0.891 63.929 63.100 -0.103 0.000 0.787 42 P CB 0.723 32.116 31.700 -0.511 0.000 0.802 43 R N -2.354 118.078 120.500 -0.113 0.000 3.190 43 R HA 0.078 4.384 4.340 -0.056 0.000 0.244 43 R C -1.917 174.338 176.300 -0.074 0.000 1.788 43 R CA -0.061 55.983 56.100 -0.093 0.000 1.160 43 R CB 0.613 30.825 30.300 -0.146 0.000 1.494 43 R HN -0.406 7.767 8.270 -0.109 0.032 0.499 44 K N 0.000 120.377 120.400 -0.038 0.000 2.780 44 K HA 0.000 4.553 4.320 -0.056 -0.266 0.191 44 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 44 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 44 K HN 0.000 8.240 8.250 -0.017 0.000 0.543