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 1xc0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFFALIPKII SSPLFKTLLS AVGSALSSSG GQE 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 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.981 174.900 0.136 0.000 0.946 1 G CA 0.000 45.116 45.100 0.026 0.000 0.502 2 F N -1.945 117.953 119.950 -0.087 0.000 1.747 2 F HA 0.257 4.853 4.527 0.115 0.000 0.270 2 F C -0.936 174.978 175.800 0.190 0.000 1.166 2 F CA 1.571 59.629 58.000 0.097 0.000 1.295 2 F CB 0.656 39.811 39.000 0.258 0.000 1.789 2 F HN 0.248 8.566 8.300 0.030 0.000 0.368 3 F N -3.883 116.101 119.950 0.057 0.000 2.637 3 F HA 0.590 5.095 4.527 -0.038 0.000 0.342 3 F C -0.363 175.409 175.800 -0.048 0.000 0.822 3 F CA 1.478 59.420 58.000 -0.096 0.000 1.046 3 F CB 1.565 40.343 39.000 -0.370 0.000 0.921 3 F HN -0.212 7.573 8.300 -0.857 0.000 0.649 4 A N -0.778 121.560 122.820 -0.803 0.000 1.475 4 A HA 0.041 4.252 4.320 -0.182 0.000 0.201 4 A C -1.117 176.215 177.584 -0.419 0.000 1.981 4 A CA 0.764 52.600 52.037 -0.335 0.000 1.612 4 A CB -0.055 18.966 19.000 0.036 0.000 1.532 4 A HN -0.193 6.682 8.150 -2.126 0.000 0.294 5 L N -3.755 117.077 121.223 -0.651 0.000 2.858 5 L HA 0.531 4.759 4.340 -0.187 0.000 0.251 5 L C 0.907 177.581 176.870 -0.327 0.000 1.149 5 L CA 1.294 55.961 54.840 -0.288 0.000 0.955 5 L CB 0.507 42.569 42.059 0.004 0.000 1.289 5 L HN -0.169 7.337 8.230 -1.206 0.000 0.542 6 I N 2.569 122.674 120.570 -0.776 0.000 2.182 6 I HA -0.252 3.992 4.170 0.123 0.000 0.248 6 I C -1.326 174.770 176.117 -0.036 0.000 1.073 6 I CA 4.247 65.432 61.300 -0.191 0.000 1.335 6 I CB -2.733 35.197 38.000 -0.116 0.000 1.031 6 I HN 0.216 7.295 8.210 -1.885 0.000 0.420 7 P HA -0.084 4.369 4.420 0.056 0.000 0.226 7 P C 0.673 178.028 177.300 0.090 0.000 1.153 7 P CA 1.942 65.061 63.100 0.030 0.000 0.777 7 P CB -0.500 31.211 31.700 0.018 0.000 0.794 8 K N -3.085 117.323 120.400 0.014 0.000 2.313 8 K HA 0.067 4.351 4.320 -0.059 0.000 0.197 8 K C 2.542 179.122 176.600 -0.034 0.000 1.061 8 K CA 1.140 57.401 56.287 -0.044 0.000 0.980 8 K CB 0.340 32.785 32.500 -0.093 0.000 0.888 8 K HN 0.097 8.113 8.250 -0.042 0.209 0.502 9 I N 1.928 122.514 120.570 0.026 0.000 2.361 9 I HA -0.307 3.885 4.170 0.037 0.000 0.251 9 I C 0.952 177.109 176.117 0.066 0.000 1.133 9 I CA 2.140 63.477 61.300 0.062 0.000 1.413 9 I CB -0.093 37.994 38.000 0.145 0.000 1.073 9 I HN 0.293 8.417 8.210 0.029 0.103 0.424 10 I N -6.613 114.009 120.570 0.087 0.000 3.686 10 I HA -0.075 4.148 4.170 0.087 0.000 0.308 10 I C 0.796 176.994 176.117 0.135 0.000 1.254 10 I CA -0.076 61.285 61.300 0.103 0.000 1.175 10 I CB -1.829 36.236 38.000 0.108 0.000 1.009 10 I HN -0.747 7.496 8.210 0.090 0.021 0.459 11 S N 2.831 118.582 115.700 0.085 0.000 2.374 11 S HA -0.481 4.180 4.470 0.319 0.000 0.227 11 S C 1.417 176.100 174.600 0.138 0.000 1.037 11 S CA 3.698 61.946 58.200 0.080 0.000 1.024 11 S CB -0.120 62.948 63.200 -0.221 0.000 0.861 11 S HN 0.462 8.570 8.310 0.023 0.216 0.456 12 S N 1.729 117.473 115.700 0.073 0.000 2.338 12 S HA -0.005 4.506 4.470 0.068 0.000 0.218 12 S C -1.001 173.647 174.600 0.080 0.000 1.032 12 S CA 3.659 61.900 58.200 0.068 0.000 0.999 12 S CB -0.788 62.437 63.200 0.042 0.000 0.905 12 S HN -0.319 8.012 8.310 0.046 0.006 0.439 13 P HA 0.115 4.567 4.420 0.053 0.000 0.253 13 P C -1.761 175.584 177.300 0.075 0.000 1.508 13 P CA 0.566 63.705 63.100 0.064 0.000 0.883 13 P CB -0.677 31.056 31.700 0.055 0.000 1.519 14 L N -4.471 116.818 121.223 0.111 0.000 1.665 14 L HA 0.073 4.444 4.340 0.051 0.000 0.152 14 L C 0.386 177.320 176.870 0.107 0.000 1.320 14 L CA 1.707 56.608 54.840 0.102 0.000 1.147 14 L CB 0.421 42.568 42.059 0.145 0.000 2.398 14 L HN -0.729 7.476 8.230 0.137 0.107 0.483 15 F N 1.639 121.592 119.950 0.005 0.000 2.102 15 F HA -0.424 4.104 4.527 0.001 0.000 0.298 15 F C 1.463 177.265 175.800 0.003 0.000 1.105 15 F CA 4.994 62.995 58.000 0.003 0.000 1.239 15 F CB 0.084 39.087 39.000 0.004 0.000 0.991 15 F HN -0.666 7.805 8.300 0.451 0.100 0.474 16 K N -1.635 118.884 120.400 0.198 0.000 2.286 16 K HA -0.388 3.998 4.320 0.111 0.000 0.203 16 K C 2.016 178.645 176.600 0.048 0.000 1.045 16 K CA 3.026 59.376 56.287 0.105 0.000 0.935 16 K CB -1.566 30.984 32.500 0.082 0.000 0.737 16 K HN 0.124 8.509 8.250 0.225 0.000 0.460 17 T N 3.011 117.580 114.554 0.026 0.000 2.852 17 T HA -0.151 4.199 4.350 -0.000 0.000 0.256 17 T C 1.547 176.221 174.700 -0.043 0.000 1.038 17 T CA 4.385 66.480 62.100 -0.008 0.000 1.141 17 T CB 0.236 69.096 68.868 -0.012 0.000 0.869 17 T HN -0.466 7.618 8.240 0.042 0.181 0.439 18 L N 2.707 123.872 121.223 -0.097 0.000 2.191 18 L HA -0.220 4.043 4.340 -0.129 0.000 0.212 18 L C 1.415 178.233 176.870 -0.086 0.000 1.103 18 L CA 3.063 57.811 54.840 -0.154 0.000 0.769 18 L CB -0.741 41.101 42.059 -0.362 0.000 0.908 18 L HN -0.484 7.600 8.230 -0.106 0.083 0.438 19 L N -0.673 120.533 121.223 -0.028 0.000 2.072 19 L HA -0.235 4.116 4.340 0.019 0.000 0.205 19 L C 2.201 179.076 176.870 0.009 0.000 1.079 19 L CA 3.373 58.225 54.840 0.020 0.000 0.752 19 L CB -1.661 40.443 42.059 0.075 0.000 0.906 19 L HN 1.102 9.161 8.230 -0.014 0.163 0.436 20 S N 0.447 116.151 115.700 0.007 0.000 2.399 20 S HA -0.390 4.085 4.470 0.008 0.000 0.231 20 S C 1.680 176.276 174.600 -0.008 0.000 1.022 20 S CA 4.292 62.494 58.200 0.003 0.000 0.983 20 S CB -0.630 62.572 63.200 0.003 0.000 0.803 20 S HN 0.547 8.648 8.310 0.009 0.214 0.480 21 A N 1.700 124.508 122.820 -0.020 0.000 1.873 21 A HA -0.173 4.134 4.320 -0.022 0.000 0.215 21 A C 2.123 179.694 177.584 -0.022 0.000 1.186 21 A CA 3.082 55.103 52.037 -0.027 0.000 0.616 21 A CB -0.672 18.300 19.000 -0.046 0.000 0.823 21 A HN 0.560 8.474 8.150 -0.026 0.221 0.442 22 V N -0.435 119.465 119.914 -0.022 0.000 2.358 22 V HA -0.372 3.739 4.120 -0.016 0.000 0.246 22 V C 1.890 177.982 176.094 -0.003 0.000 1.047 22 V CA 3.407 65.700 62.300 -0.013 0.000 1.035 22 V CB -0.080 31.737 31.823 -0.010 0.000 0.658 22 V HN 0.302 8.279 8.190 -0.028 0.196 0.452 23 G N -2.976 105.825 108.800 0.001 0.000 2.479 23 G HA2 -0.272 3.692 3.960 0.007 0.000 0.220 23 G HA3 -0.272 3.692 3.960 0.007 0.000 0.220 23 G C 0.433 175.334 174.900 0.001 0.000 1.115 23 G CA 2.608 47.711 45.100 0.005 0.000 0.757 23 G HN 0.845 9.000 8.290 0.001 0.136 0.560 24 S N 0.991 116.689 115.700 -0.003 0.000 2.483 24 S HA 0.053 4.522 4.470 -0.002 0.000 0.221 24 S C 0.660 175.257 174.600 -0.006 0.000 1.030 24 S CA 2.430 60.628 58.200 -0.004 0.000 0.925 24 S CB 0.517 63.713 63.200 -0.006 0.000 0.795 24 S HN -0.814 7.313 8.310 -0.005 0.180 0.511 25 A N 2.076 124.891 122.820 -0.008 0.000 2.072 25 A HA 0.146 4.461 4.320 -0.009 0.000 0.216 25 A C 1.516 179.097 177.584 -0.005 0.000 1.156 25 A CA 2.691 54.722 52.037 -0.009 0.000 0.701 25 A CB -0.231 18.761 19.000 -0.014 0.000 0.816 25 A HN 0.458 8.382 8.150 -0.009 0.221 0.458 26 L N -2.543 118.678 121.223 -0.003 0.000 2.526 26 L HA 0.120 4.493 4.340 -0.000 -0.033 0.210 26 L C 1.292 178.162 176.870 0.001 0.000 1.048 26 L CA 2.478 57.319 54.840 0.000 0.000 0.852 26 L CB 1.278 43.338 42.059 0.003 0.000 1.128 26 L HN 0.911 9.000 8.230 -0.003 0.140 0.482 27 S N -2.173 113.529 115.700 0.002 0.000 2.406 27 S HA -0.176 4.296 4.470 0.003 0.000 0.224 27 S C 1.242 175.843 174.600 0.001 0.000 1.030 27 S CA 3.115 61.316 58.200 0.002 0.000 0.958 27 S CB -0.346 62.857 63.200 0.004 0.000 0.811 27 S HN -0.672 7.533 8.310 0.002 0.106 0.489 28 S N -0.694 115.006 115.700 -0.000 0.000 2.384 28 S HA 0.080 4.550 4.470 -0.001 0.000 0.217 28 S C 0.176 174.775 174.600 -0.002 0.000 1.041 28 S CA 1.303 59.503 58.200 -0.001 0.000 0.948 28 S CB 0.817 64.016 63.200 -0.002 0.000 0.872 28 S HN -0.680 7.522 8.310 -0.001 0.107 0.512 29 S N -1.408 114.291 115.700 -0.003 0.000 2.655 29 S HA 0.050 4.518 4.470 -0.003 0.000 0.265 29 S C 1.802 176.400 174.600 -0.002 0.000 1.240 29 S CA 1.157 59.355 58.200 -0.003 0.000 0.986 29 S CB 1.370 64.567 63.200 -0.005 0.000 0.985 29 S HN 0.174 8.358 8.310 -0.004 0.124 0.562 30 G N 3.765 112.564 108.800 -0.002 0.000 4.236 30 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.222 30 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.222 30 G C 0.200 175.099 174.900 -0.000 0.000 1.354 30 G CA 0.869 45.968 45.100 -0.001 0.000 0.966 30 G HN 0.308 8.596 8.290 -0.003 0.000 0.624 31 G N 2.112 110.912 108.800 -0.000 0.000 2.396 31 G HA2 -0.152 3.809 3.960 0.001 0.000 0.214 31 G HA3 -0.152 3.980 3.960 0.001 -0.171 0.214 31 G C -0.606 174.294 174.900 0.000 0.000 1.166 31 G CA -0.287 44.813 45.100 0.000 0.000 0.793 31 G HN 0.133 8.351 8.290 -0.000 0.072 0.533 32 Q N -2.005 117.795 119.800 -0.000 0.000 2.464 32 Q HA -0.472 3.937 4.340 -0.001 -0.070 0.304 32 Q C -1.139 174.861 176.000 -0.000 0.000 1.401 32 Q CA 0.666 56.469 55.803 -0.001 0.000 0.806 32 Q CB -2.771 25.967 28.738 -0.001 0.000 1.134 32 Q HN -0.190 8.080 8.270 -0.001 0.000 0.411 33 E N 0.000 120.200 120.200 -0.000 0.000 2.725 33 E HA 0.000 4.350 4.350 0.000 0.000 0.291 33 E CA 0.000 56.400 56.400 0.000 0.000 0.976 33 E CB 0.000 29.701 29.700 0.001 0.000 0.812 33 E HN 0.000 8.360 8.360 -0.000 0.000 0.440