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 2xux_1_9 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKRI CDKCKVIRRH GRVYVICENP KHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 0.367 120.761 120.400 -0.010 0.000 2.005 2 K HA 0.284 4.604 4.320 -0.000 0.000 0.209 2 K C 0.396 176.967 176.600 -0.049 0.000 1.033 2 K CA 0.467 56.741 56.287 -0.022 0.000 1.012 2 K CB -0.114 32.377 32.500 -0.015 0.000 1.106 2 K HN 0.069 nan 8.250 nan 0.000 0.452 3 V N 2.695 122.578 119.914 -0.052 0.000 2.788 3 V HA -0.059 4.061 4.120 -0.000 0.000 0.307 3 V C 0.464 176.525 176.094 -0.054 0.000 1.069 3 V CA 0.615 62.876 62.300 -0.066 0.000 1.173 3 V CB -0.049 31.743 31.823 -0.052 0.000 0.925 3 V HN 0.669 nan 8.190 nan 0.000 0.492 4 R N 3.485 123.949 120.500 -0.060 0.000 2.888 4 R HA 0.679 5.018 4.340 -0.000 0.000 0.277 4 R C -0.231 176.043 176.300 -0.044 0.000 0.981 4 R CA -0.276 55.797 56.100 -0.046 0.000 0.841 4 R CB 1.099 31.375 30.300 -0.041 0.000 1.405 4 R HN 0.439 nan 8.270 nan 0.000 0.472 5 A N 0.022 122.822 122.820 -0.034 0.000 2.343 5 A HA 0.274 4.594 4.320 -0.000 0.000 0.223 5 A C 0.344 177.913 177.584 -0.026 0.000 1.214 5 A CA 0.544 52.564 52.037 -0.029 0.000 0.900 5 A CB 0.436 19.422 19.000 -0.023 0.000 0.942 5 A HN 0.454 nan 8.150 nan 0.000 0.507 6 S N 0.778 116.460 115.700 -0.029 0.000 2.389 6 S HA 0.477 4.947 4.470 -0.000 0.000 0.201 6 S C -0.978 173.603 174.600 -0.033 0.000 1.422 6 S CA -0.338 57.846 58.200 -0.027 0.000 1.216 6 S CB 0.212 63.398 63.200 -0.024 0.000 1.130 6 S HN 0.192 nan 8.310 nan 0.000 0.465 7 V N 5.795 125.690 119.914 -0.033 0.000 2.406 7 V HA 0.550 4.670 4.120 -0.000 0.000 0.272 7 V C 0.232 176.310 176.094 -0.028 0.000 1.043 7 V CA -0.328 61.951 62.300 -0.035 0.000 0.915 7 V CB 0.758 32.560 31.823 -0.036 0.000 0.988 7 V HN 0.722 nan 8.190 nan 0.000 0.466 8 K N 3.485 123.864 120.400 -0.036 0.000 2.283 8 K HA 0.652 4.972 4.320 -0.000 0.000 0.257 8 K C -0.773 175.802 176.600 -0.041 0.000 1.066 8 K CA -1.239 55.029 56.287 -0.033 0.000 0.891 8 K CB 2.188 34.666 32.500 -0.037 0.000 1.438 8 K HN 0.422 nan 8.250 nan 0.000 0.464 9 R N 1.690 122.171 120.500 -0.032 0.000 2.205 9 R HA 0.263 4.603 4.340 -0.000 0.000 0.342 9 R C 0.520 176.786 176.300 -0.058 0.000 1.058 9 R CA -0.069 56.018 56.100 -0.023 0.000 0.904 9 R CB -0.095 30.206 30.300 0.002 0.000 1.089 9 R HN 0.512 nan 8.270 nan 0.000 0.471 10 I N 0.656 121.142 120.570 -0.140 0.000 3.812 10 I HA 0.128 4.297 4.170 -0.000 0.000 0.320 10 I C 0.301 176.381 176.117 -0.062 0.000 1.276 10 I CA -0.315 60.829 61.300 -0.261 0.000 1.164 10 I CB -0.142 37.419 38.000 -0.730 0.000 1.009 10 I HN 0.558 nan 8.210 nan 0.000 0.431 11 C N 0.362 119.713 119.300 0.084 0.000 3.119 11 C HA 0.014 4.474 4.460 -0.000 0.000 0.440 11 C C 1.140 176.196 174.990 0.110 0.000 0.955 11 C CA -0.810 58.294 59.018 0.143 0.000 1.088 11 C CB 0.290 28.184 27.740 0.258 0.000 1.551 11 C HN 0.681 nan 8.230 nan 0.000 0.641 12 D N 2.845 123.284 120.400 0.065 0.000 3.111 12 D HA -0.355 4.285 4.640 -0.000 0.000 0.190 12 D C 1.197 177.524 176.300 0.046 0.000 1.141 12 D CA 2.547 56.575 54.000 0.046 0.000 0.888 12 D CB -0.335 40.484 40.800 0.031 0.000 0.905 12 D HN 0.911 nan 8.370 nan 0.000 0.497 13 K N 0.115 120.543 120.400 0.046 0.000 2.574 13 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 13 K C 0.548 177.179 176.600 0.051 0.000 1.035 13 K CA -0.044 56.263 56.287 0.033 0.000 0.982 13 K CB -0.072 32.431 32.500 0.006 0.000 0.795 13 K HN 0.281 nan 8.250 nan 0.000 0.491 14 C N 1.441 120.792 119.300 0.086 0.000 2.459 14 C HA 0.329 4.789 4.460 -0.000 0.000 0.374 14 C C 0.383 175.411 174.990 0.063 0.000 1.241 14 C CA -0.686 58.391 59.018 0.099 0.000 2.352 14 C CB 0.358 28.176 27.740 0.131 0.000 2.490 14 C HN 0.293 nan 8.230 nan 0.000 0.583 15 K N 1.357 121.793 120.400 0.060 0.000 2.482 15 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 15 K C -1.469 175.164 176.600 0.053 0.000 0.936 15 K CA -0.504 55.811 56.287 0.047 0.000 0.791 15 K CB 2.000 34.522 32.500 0.036 0.000 1.213 15 K HN 0.407 nan 8.250 nan 0.000 0.428 16 V N 5.194 125.136 119.914 0.047 0.000 2.326 16 V HA 0.112 4.232 4.120 -0.000 0.000 0.249 16 V C 0.613 176.743 176.094 0.061 0.000 1.114 16 V CA -0.332 62.000 62.300 0.053 0.000 1.028 16 V CB -0.761 31.085 31.823 0.039 0.000 1.170 16 V HN 0.569 nan 8.190 nan 0.000 0.494 17 I N 4.070 124.690 120.570 0.083 0.000 3.021 17 I HA 0.465 4.635 4.170 -0.000 0.000 0.303 17 I C 0.914 177.098 176.117 0.113 0.000 1.044 17 I CA -0.233 61.114 61.300 0.079 0.000 1.266 17 I CB 0.836 38.874 38.000 0.064 0.000 1.447 17 I HN 0.592 nan 8.210 nan 0.000 0.593 18 R N 2.531 123.088 120.500 0.095 0.000 2.522 18 R HA 0.136 4.476 4.340 -0.000 0.000 0.373 18 R C -0.489 175.886 176.300 0.125 0.000 1.062 18 R CA -0.474 55.707 56.100 0.135 0.000 1.167 18 R CB 0.356 30.714 30.300 0.096 0.000 1.378 18 R HN 0.750 nan 8.270 nan 0.000 0.662 19 R N 0.953 121.493 120.500 0.067 0.000 2.401 19 R HA 0.107 4.447 4.340 -0.000 0.000 0.299 19 R C -0.924 175.528 176.300 0.252 0.000 1.064 19 R CA 0.097 56.255 56.100 0.095 0.000 1.000 19 R CB 0.045 30.278 30.300 -0.110 0.000 0.973 19 R HN 0.325 nan 8.270 nan 0.000 0.438 20 H N 1.838 120.918 119.070 0.016 0.000 3.030 20 H HA -0.084 4.472 4.556 -0.000 0.000 0.324 20 H C 1.229 176.606 175.328 0.080 0.000 1.323 20 H CA 0.989 57.063 56.048 0.044 0.000 1.207 20 H CB -1.745 28.043 29.762 0.044 0.000 1.442 20 H HN 1.164 nan 8.280 nan 0.000 0.443 21 G N 0.223 109.109 108.800 0.143 0.000 2.219 21 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.271 21 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.271 21 G C 0.443 175.419 174.900 0.127 0.000 0.991 21 G CA 0.884 46.047 45.100 0.105 0.000 0.685 21 G HN 0.659 nan 8.290 nan 0.000 0.531 22 R N -0.292 120.328 120.500 0.201 0.000 2.360 22 R HA 0.449 4.789 4.340 -0.000 0.000 0.318 22 R C -0.209 176.242 176.300 0.252 0.000 0.950 22 R CA -0.812 55.405 56.100 0.195 0.000 0.837 22 R CB 2.142 32.641 30.300 0.333 0.000 1.165 22 R HN 0.075 nan 8.270 nan 0.000 0.458 23 V N 5.005 124.987 119.914 0.114 0.000 2.397 23 V HA 0.088 4.208 4.120 -0.000 0.000 0.262 23 V C -0.203 175.939 176.094 0.081 0.000 1.047 23 V CA -0.082 62.290 62.300 0.120 0.000 1.003 23 V CB -0.755 31.096 31.823 0.047 0.000 1.037 23 V HN 0.507 nan 8.190 nan 0.000 0.480 24 Y N 3.314 123.620 120.300 0.010 0.000 2.432 24 Y HA 0.689 5.239 4.550 0.000 0.000 0.322 24 Y C 0.292 176.198 175.900 0.009 0.000 1.246 24 Y CA -1.061 57.042 58.100 0.005 0.000 1.268 24 Y CB 1.755 40.212 38.460 -0.004 0.000 1.276 24 Y HN 0.309 nan 8.280 nan 0.000 0.499 25 V N 3.797 123.807 119.914 0.160 0.000 2.577 25 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 25 V C -0.836 175.325 176.094 0.111 0.000 1.052 25 V CA -0.703 61.660 62.300 0.105 0.000 0.891 25 V CB 1.223 33.081 31.823 0.059 0.000 1.017 25 V HN 0.528 nan 8.190 nan 0.000 0.436 26 I N 4.167 124.797 120.570 0.101 0.000 2.693 26 I HA 0.770 4.939 4.170 -0.000 0.000 0.303 26 I C -0.152 176.009 176.117 0.073 0.000 1.025 26 I CA -0.531 60.821 61.300 0.087 0.000 1.086 26 I CB 2.044 40.083 38.000 0.065 0.000 1.268 26 I HN 0.668 nan 8.210 nan 0.000 0.440 27 C N 2.644 121.978 119.300 0.056 0.000 3.335 27 C HA 0.254 4.714 4.460 -0.000 0.000 0.356 27 C C 1.392 176.365 174.990 -0.029 0.000 1.570 27 C CA -0.291 58.739 59.018 0.020 0.000 1.271 27 C CB 1.969 29.721 27.740 0.020 0.000 1.873 27 C HN 0.996 nan 8.230 nan 0.000 0.439 28 E N 0.237 120.397 120.200 -0.066 0.000 2.299 28 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 28 E C 0.233 176.773 176.600 -0.099 0.000 0.998 28 E CA 0.345 56.705 56.400 -0.067 0.000 0.851 28 E CB -0.029 29.635 29.700 -0.060 0.000 0.795 28 E HN 0.700 nan 8.360 nan 0.000 0.492 29 N N 1.515 120.103 118.700 -0.186 0.000 2.500 29 N HA 0.136 4.876 4.740 -0.000 0.000 0.236 29 N C -2.084 173.350 175.510 -0.125 0.000 1.022 29 N CA -1.364 51.566 53.050 -0.199 0.000 0.935 29 N CB 1.218 39.500 38.487 -0.341 0.000 1.147 29 N HN -0.118 nan 8.380 nan 0.000 0.512 30 P HA -0.224 nan 4.420 nan 0.000 0.224 30 P C 0.542 177.857 177.300 0.025 0.000 1.138 30 P CA 1.160 64.257 63.100 -0.005 0.000 0.780 30 P CB 0.269 31.966 31.700 -0.004 0.000 0.755 31 K N -0.831 119.586 120.400 0.029 0.000 2.098 31 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 31 K C 2.055 178.772 176.600 0.196 0.000 1.051 31 K CA 0.818 57.163 56.287 0.098 0.000 0.957 31 K CB -0.388 32.184 32.500 0.119 0.000 0.738 31 K HN 0.474 nan 8.250 nan 0.000 0.447 32 H N 0.688 119.763 119.070 0.007 0.000 2.559 32 H HA 0.007 4.563 4.556 -0.000 0.000 0.273 32 H C 0.476 175.812 175.328 0.013 0.000 1.000 32 H CA -0.094 55.959 56.048 0.008 0.000 1.195 32 H CB 0.205 29.973 29.762 0.010 0.000 1.368 32 H HN -0.014 nan 8.280 nan 0.000 0.592 33 K N 2.401 122.881 120.400 0.134 0.000 2.402 33 K HA -0.053 4.267 4.320 -0.000 0.000 0.279 33 K C -0.090 176.549 176.600 0.064 0.000 1.082 33 K CA 0.224 56.567 56.287 0.095 0.000 1.080 33 K CB 0.489 33.033 32.500 0.073 0.000 0.899 33 K HN 0.415 nan 8.250 nan 0.000 0.469 34 Q N 2.919 122.750 119.800 0.051 0.000 3.079 34 Q HA 0.503 4.843 4.340 -0.000 0.000 0.199 34 Q C -0.731 175.210 176.000 -0.099 0.000 1.156 34 Q CA -0.986 54.809 55.803 -0.014 0.000 0.442 34 Q CB 0.907 29.631 28.738 -0.023 0.000 5.300 34 Q HN 0.536 nan 8.270 nan 0.000 0.308 35 R N 0.447 120.845 120.500 -0.171 0.000 8.288 35 R HA -0.074 4.266 4.340 -0.000 0.000 0.247 35 R C -1.902 174.252 176.300 -0.244 0.000 0.823 35 R CA -0.123 55.751 56.100 -0.376 0.000 2.026 35 R CB 0.127 30.076 30.300 -0.586 0.000 1.129 35 R HN 0.629 nan 8.270 nan 0.000 0.989 36 Q N 2.157 121.827 119.800 -0.217 0.000 2.286 36 Q HA 0.588 4.928 4.340 -0.000 0.000 0.257 36 Q C -0.132 175.802 176.000 -0.111 0.000 0.941 36 Q CA 0.789 56.520 55.803 -0.119 0.000 0.912 36 Q CB 1.482 30.175 28.738 -0.075 0.000 1.192 36 Q HN 0.762 nan 8.270 nan 0.000 0.410 37 G N 0.000 108.753 108.800 -0.078 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925