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 2wwq_1_8 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 1.426 121.837 120.400 0.018 0.000 2.350 2 K HA 0.533 4.853 4.320 0.000 0.000 0.279 2 K C -1.500 175.105 176.600 0.009 0.000 1.027 2 K CA -0.148 56.148 56.287 0.016 0.000 0.969 2 K CB 0.769 33.283 32.500 0.023 0.000 0.954 2 K HN 0.460 nan 8.250 nan 0.000 0.474 3 V N 5.518 125.436 119.914 0.006 0.000 2.531 3 V HA 0.555 4.675 4.120 0.000 0.000 0.301 3 V C -0.274 175.820 176.094 0.001 0.000 1.034 3 V CA -0.869 61.433 62.300 0.003 0.000 0.865 3 V CB 1.537 33.361 31.823 0.003 0.000 0.995 3 V HN 0.832 nan 8.190 nan 0.000 0.424 4 R N 1.823 122.322 120.500 -0.002 0.000 2.781 4 R HA 0.720 5.060 4.340 0.000 0.000 0.268 4 R C 0.688 176.985 176.300 -0.005 0.000 1.047 4 R CA -0.036 56.062 56.100 -0.004 0.000 0.925 4 R CB 1.366 31.661 30.300 -0.008 0.000 1.246 4 R HN 0.599 nan 8.270 nan 0.000 0.456 5 A N 0.286 123.102 122.820 -0.006 0.000 1.843 5 A HA 0.193 4.513 4.320 0.000 0.000 0.213 5 A C 0.053 177.631 177.584 -0.009 0.000 1.202 5 A CA 1.305 53.339 52.037 -0.006 0.000 0.607 5 A CB 0.034 19.031 19.000 -0.006 0.000 0.847 5 A HN 0.422 nan 8.150 nan 0.000 0.445 6 S N -2.719 112.974 115.700 -0.011 0.000 2.546 6 S HA 0.527 4.997 4.470 0.000 0.000 0.274 6 S C -0.538 174.050 174.600 -0.020 0.000 1.121 6 S CA 0.063 58.254 58.200 -0.015 0.000 0.887 6 S CB 2.056 65.248 63.200 -0.013 0.000 1.094 6 S HN 0.655 nan 8.310 nan 0.000 0.474 7 V N 1.950 121.847 119.914 -0.028 0.000 3.869 7 V HA 0.236 4.356 4.120 0.000 0.000 0.310 7 V C -0.236 175.829 176.094 -0.048 0.000 1.641 7 V CA 0.094 62.371 62.300 -0.038 0.000 1.269 7 V CB -0.954 30.843 31.823 -0.045 0.000 0.997 7 V HN 1.022 nan 8.190 nan 0.000 0.435 8 K N 1.145 121.522 120.400 -0.038 0.000 1.595 8 K HA -0.240 4.080 4.320 0.000 0.000 0.597 8 K C -0.183 176.386 176.600 -0.052 0.000 1.876 8 K CA 1.487 57.751 56.287 -0.038 0.000 0.933 8 K CB -0.879 31.599 32.500 -0.035 0.000 1.604 8 K HN 0.600 nan 8.250 nan 0.000 0.626 9 K N 0.767 121.137 120.400 -0.051 0.000 2.107 9 K HA 0.431 4.751 4.320 0.000 0.000 0.251 9 K C 0.617 177.159 176.600 -0.096 0.000 1.012 9 K CA -0.472 55.780 56.287 -0.059 0.000 0.920 9 K CB 0.745 33.224 32.500 -0.036 0.000 1.033 9 K HN 0.533 nan 8.250 nan 0.000 0.478 10 L N -0.673 120.469 121.223 -0.135 0.000 3.017 10 L HA 0.184 4.524 4.340 0.000 0.000 0.265 10 L C 0.013 176.821 176.870 -0.104 0.000 1.128 10 L CA -0.262 54.435 54.840 -0.239 0.000 0.984 10 L CB 1.005 42.645 42.059 -0.698 0.000 1.464 10 L HN 1.002 nan 8.230 nan 0.000 0.556 11 C N -2.379 116.914 119.300 -0.012 0.000 3.276 11 C HA 0.326 4.786 4.460 0.000 0.000 0.370 11 C C 1.016 176.025 174.990 0.033 0.000 1.624 11 C CA -0.906 58.144 59.018 0.054 0.000 1.179 11 C CB 1.406 29.229 27.740 0.138 0.000 1.909 11 C HN 0.429 nan 8.230 nan 0.000 0.434 12 R N 0.603 121.125 120.500 0.036 0.000 2.334 12 R HA 0.260 4.600 4.340 0.000 0.000 0.220 12 R C 0.074 176.390 176.300 0.027 0.000 0.917 12 R CA 0.415 56.530 56.100 0.024 0.000 1.073 12 R CB -0.517 29.795 30.300 0.019 0.000 1.056 12 R HN 0.666 nan 8.270 nan 0.000 0.506 13 N N 0.597 119.322 118.700 0.043 0.000 2.467 13 N HA 0.147 4.887 4.740 0.000 0.000 0.278 13 N C -1.182 174.358 175.510 0.049 0.000 1.306 13 N CA -0.226 52.849 53.050 0.041 0.000 0.905 13 N CB 1.160 39.672 38.487 0.042 0.000 1.236 13 N HN 0.119 nan 8.380 nan 0.000 0.509 14 C N 0.484 119.806 119.300 0.037 0.000 2.344 14 C HA 0.329 4.789 4.460 0.000 0.000 0.326 14 C C 1.474 176.472 174.990 0.013 0.000 1.201 14 C CA -0.677 58.358 59.018 0.028 0.000 1.410 14 C CB 1.337 29.080 27.740 0.005 0.000 2.070 14 C HN 0.371 nan 8.230 nan 0.000 0.445 15 K N 1.975 122.382 120.400 0.013 0.000 2.242 15 K HA 0.352 4.672 4.320 0.000 0.000 0.200 15 K C 0.009 176.612 176.600 0.004 0.000 1.050 15 K CA 0.452 56.744 56.287 0.008 0.000 0.981 15 K CB 0.147 32.653 32.500 0.010 0.000 0.795 15 K HN 0.735 nan 8.250 nan 0.000 0.477 16 I N 1.675 122.247 120.570 0.003 0.000 7.571 16 I HA -0.204 3.966 4.170 0.000 0.000 0.126 16 I C -0.652 175.466 176.117 0.001 0.000 1.842 16 I CA -0.188 61.112 61.300 -0.001 0.000 2.038 16 I CB -1.077 36.921 38.000 -0.005 0.000 3.675 16 I HN -0.075 nan 8.210 nan 0.000 0.169 17 V N 3.373 123.288 119.914 0.002 0.000 2.483 17 V HA 0.690 4.810 4.120 0.000 0.000 0.295 17 V C 0.009 176.104 176.094 0.001 0.000 1.035 17 V CA -0.687 61.615 62.300 0.002 0.000 0.896 17 V CB 1.920 33.746 31.823 0.004 0.000 0.986 17 V HN 0.624 nan 8.190 nan 0.000 0.447 18 K N 4.401 124.802 120.400 0.001 0.000 2.367 18 K HA 0.612 4.932 4.320 0.000 0.000 0.263 18 K C -0.594 176.007 176.600 0.001 0.000 1.000 18 K CA -0.616 55.671 56.287 0.000 0.000 0.891 18 K CB 1.116 33.615 32.500 -0.000 0.000 1.117 18 K HN 0.891 nan 8.250 nan 0.000 0.443 19 R N 4.257 124.758 120.500 0.001 0.000 2.409 19 R HA 0.224 4.564 4.340 0.000 0.000 0.313 19 R C -0.752 175.548 176.300 0.001 0.000 0.953 19 R CA -0.564 55.537 56.100 0.001 0.000 0.849 19 R CB 1.111 31.413 30.300 0.002 0.000 1.171 19 R HN 0.919 nan 8.270 nan 0.000 0.458 20 D N 1.304 121.705 120.400 0.001 0.000 3.582 20 D HA -0.224 4.416 4.640 0.000 0.000 0.258 20 D C 0.980 177.279 176.300 -0.000 0.000 1.930 20 D CA 1.250 55.250 54.000 0.000 0.000 1.144 20 D CB -0.452 40.349 40.800 0.000 0.000 0.858 20 D HN 0.690 nan 8.370 nan 0.000 1.045 21 G N -0.163 108.637 108.800 -0.000 0.000 2.422 21 G HA2 0.122 4.082 3.960 0.000 0.000 0.218 21 G HA3 0.122 4.082 3.960 0.000 0.000 0.218 21 G C 1.083 175.983 174.900 -0.001 0.000 1.140 21 G CA 1.473 46.573 45.100 -0.001 0.000 0.775 21 G HN 0.619 nan 8.290 nan 0.000 0.545 22 V N -0.770 119.144 119.914 -0.001 0.000 3.096 22 V HA 0.477 4.597 4.120 0.000 0.000 0.306 22 V C 0.043 176.136 176.094 -0.001 0.000 1.088 22 V CA -0.716 61.584 62.300 -0.001 0.000 1.129 22 V CB 1.118 32.941 31.823 -0.001 0.000 1.014 22 V HN 0.150 nan 8.190 nan 0.000 0.486 23 I N 3.479 124.047 120.570 -0.002 0.000 2.437 23 I HA 0.498 4.668 4.170 0.000 0.000 0.279 23 I C 0.503 176.618 176.117 -0.003 0.000 1.028 23 I CA -0.493 60.806 61.300 -0.003 0.000 1.142 23 I CB 0.988 38.985 38.000 -0.004 0.000 1.266 23 I HN 0.729 nan 8.210 nan 0.000 0.461 24 R N 4.042 124.542 120.500 -0.000 0.000 2.531 24 R HA 0.770 5.110 4.340 0.000 0.000 0.260 24 R C -0.789 175.512 176.300 0.002 0.000 1.144 24 R CA -0.886 55.215 56.100 0.002 0.000 1.171 24 R CB 1.362 31.665 30.300 0.004 0.000 1.199 24 R HN 0.275 nan 8.270 nan 0.000 0.594 25 V N 2.125 122.043 119.914 0.006 0.000 2.612 25 V HA 0.250 4.370 4.120 0.000 0.000 0.301 25 V C -0.451 175.653 176.094 0.017 0.000 1.059 25 V CA -0.777 61.528 62.300 0.007 0.000 0.886 25 V CB 1.818 33.642 31.823 0.002 0.000 1.007 25 V HN 0.498 nan 8.190 nan 0.000 0.426 26 I N 3.144 123.724 120.570 0.016 0.000 2.612 26 I HA 0.457 4.627 4.170 0.000 0.000 0.295 26 I C 0.181 176.317 176.117 0.032 0.000 1.011 26 I CA -0.083 61.230 61.300 0.022 0.000 1.326 26 I CB 1.459 39.468 38.000 0.016 0.000 1.427 26 I HN 0.707 nan 8.210 nan 0.000 0.537 27 C N 3.632 122.956 119.300 0.039 0.000 2.609 27 C HA 0.397 4.857 4.460 0.000 0.000 0.313 27 C C 1.692 176.701 174.990 0.032 0.000 1.175 27 C CA -0.318 58.732 59.018 0.053 0.000 1.434 27 C CB 1.531 29.330 27.740 0.097 0.000 2.005 27 C HN 0.962 nan 8.230 nan 0.000 0.471 28 S N 2.332 118.048 115.700 0.026 0.000 2.356 28 S HA -0.058 4.412 4.470 0.000 0.000 0.223 28 S C 1.448 176.049 174.600 0.001 0.000 1.032 28 S CA 1.656 59.863 58.200 0.012 0.000 1.005 28 S CB -0.132 63.074 63.200 0.010 0.000 0.867 28 S HN 0.961 nan 8.310 nan 0.000 0.449 29 A N 1.861 124.677 122.820 -0.006 0.000 3.585 29 A HA 0.279 4.599 4.320 0.000 0.000 0.191 29 A C 0.266 177.822 177.584 -0.046 0.000 1.981 29 A CA -0.363 51.654 52.037 -0.033 0.000 1.145 29 A CB -0.587 18.379 19.000 -0.056 0.000 1.217 29 A HN 0.400 nan 8.150 nan 0.000 0.404 30 E N 0.891 121.027 120.200 -0.106 0.000 2.415 30 E HA 0.135 4.485 4.350 0.000 0.000 0.263 30 E C -1.976 174.602 176.600 -0.038 0.000 0.995 30 E CA -1.276 55.044 56.400 -0.133 0.000 0.915 30 E CB 0.324 29.822 29.700 -0.337 0.000 0.951 30 E HN 0.219 nan 8.360 nan 0.000 0.449 31 P HA -0.163 nan 4.420 nan 0.000 0.222 31 P C 0.980 178.300 177.300 0.035 0.000 1.153 31 P CA 1.118 64.225 63.100 0.012 0.000 0.798 31 P CB 0.144 31.846 31.700 0.003 0.000 0.796 32 K N -1.012 119.406 120.400 0.030 0.000 2.442 32 K HA -0.159 4.161 4.320 0.000 0.000 0.198 32 K C 1.415 178.116 176.600 0.167 0.000 1.044 32 K CA 1.335 57.665 56.287 0.072 0.000 0.948 32 K CB -0.866 31.668 32.500 0.057 0.000 0.762 32 K HN 0.332 nan 8.250 nan 0.000 0.472 33 H N 0.543 119.613 119.070 -0.000 0.000 2.553 33 H HA 0.159 4.715 4.556 -0.000 0.000 0.265 33 H C -0.128 175.200 175.328 -0.000 0.000 0.964 33 H CA -0.320 55.728 56.048 -0.000 0.000 1.156 33 H CB 0.523 30.285 29.762 -0.000 0.000 1.411 33 H HN 0.109 nan 8.280 nan 0.000 0.558 34 K N 2.197 122.669 120.400 0.120 0.000 2.322 34 K HA 0.085 4.405 4.320 0.000 0.000 0.283 34 K C -0.107 176.516 176.600 0.039 0.000 1.042 34 K CA -0.187 56.137 56.287 0.062 0.000 0.958 34 K CB 1.035 33.561 32.500 0.043 0.000 0.984 34 K HN 0.068 nan 8.250 nan 0.000 0.473 35 Q N 1.935 121.748 119.800 0.020 0.000 2.348 35 Q HA 0.221 4.561 4.340 0.000 0.000 0.271 35 Q C 0.565 176.570 176.000 0.008 0.000 1.067 35 Q CA -0.361 55.448 55.803 0.009 0.000 0.839 35 Q CB 2.099 30.834 28.738 -0.005 0.000 1.354 35 Q HN 0.560 nan 8.270 nan 0.000 0.447 36 R N 0.717 121.220 120.500 0.006 0.000 2.064 36 R HA 0.092 4.432 4.340 0.000 0.000 0.221 36 R C 0.064 176.365 176.300 0.001 0.000 1.136 36 R CA 0.840 56.942 56.100 0.004 0.000 0.980 36 R CB 0.686 30.989 30.300 0.004 0.000 0.876 36 R HN 0.647 nan 8.270 nan 0.000 0.437 37 Q N -0.434 119.365 119.800 -0.001 0.000 2.315 37 Q HA 0.489 4.829 4.340 0.000 0.000 0.273 37 Q C -1.549 174.447 176.000 -0.007 0.000 1.053 37 Q CA -0.454 55.347 55.803 -0.004 0.000 0.817 37 Q CB 2.432 31.168 28.738 -0.003 0.000 1.326 37 Q HN 0.404 nan 8.270 nan 0.000 0.423 38 G N 0.000 108.794 108.800 -0.011 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.090 45.100 -0.017 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000