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 2wdj_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 56.295 56.287 0.013 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 V N 4.573 124.475 119.914 -0.021 0.000 2.407 3 V HA 0.601 4.721 4.120 0.000 0.000 0.291 3 V C -0.260 175.812 176.094 -0.038 0.000 1.018 3 V CA -0.685 61.589 62.300 -0.043 0.000 0.842 3 V CB 1.470 33.267 31.823 -0.043 0.000 0.996 3 V HN 0.496 nan 8.190 nan 0.000 0.426 4 R N 3.746 124.218 120.500 -0.047 0.000 2.747 4 R HA 0.815 5.155 4.340 0.000 0.000 0.272 4 R C 0.429 176.703 176.300 -0.043 0.000 1.032 4 R CA -0.182 55.895 56.100 -0.038 0.000 0.896 4 R CB 1.597 31.880 30.300 -0.028 0.000 1.253 4 R HN 0.435 nan 8.270 nan 0.000 0.461 5 A N 0.536 123.336 122.820 -0.033 0.000 1.930 5 A HA 0.017 4.337 4.320 0.000 0.000 0.215 5 A C 1.019 178.585 177.584 -0.030 0.000 1.176 5 A CA 1.459 53.477 52.037 -0.031 0.000 0.632 5 A CB -0.219 18.767 19.000 -0.023 0.000 0.819 5 A HN 0.533 nan 8.150 nan 0.000 0.445 6 S N 0.649 116.333 115.700 -0.027 0.000 2.567 6 S HA 0.493 4.963 4.470 0.000 0.000 0.262 6 S C -0.676 173.908 174.600 -0.028 0.000 1.237 6 S CA -0.538 57.648 58.200 -0.025 0.000 1.093 6 S CB -0.085 63.102 63.200 -0.020 0.000 1.095 6 S HN 0.145 nan 8.310 nan 0.000 0.489 7 V N 6.258 126.153 119.914 -0.031 0.000 2.465 7 V HA 0.528 4.648 4.120 0.000 0.000 0.279 7 V C 0.211 176.291 176.094 -0.024 0.000 1.045 7 V CA -0.236 62.045 62.300 -0.031 0.000 0.938 7 V CB 1.222 33.023 31.823 -0.037 0.000 0.986 7 V HN 0.724 nan 8.190 nan 0.000 0.467 8 K N 3.378 123.761 120.400 -0.030 0.000 2.469 8 K HA 0.588 4.908 4.320 0.000 0.000 0.268 8 K C -0.891 175.685 176.600 -0.039 0.000 1.027 8 K CA -1.194 55.075 56.287 -0.029 0.000 0.893 8 K CB 2.326 34.806 32.500 -0.032 0.000 1.460 8 K HN 0.437 nan 8.250 nan 0.000 0.449 9 R N 1.470 121.950 120.500 -0.033 0.000 2.291 9 R HA 0.187 4.527 4.340 0.000 0.000 0.333 9 R C 0.828 177.085 176.300 -0.072 0.000 1.082 9 R CA 0.032 56.110 56.100 -0.037 0.000 0.948 9 R CB -0.137 30.153 30.300 -0.017 0.000 1.009 9 R HN 0.520 nan 8.270 nan 0.000 0.460 10 I N 0.832 121.322 120.570 -0.133 0.000 2.584 10 I HA -0.125 4.045 4.170 0.000 0.000 0.255 10 I C 0.886 176.920 176.117 -0.139 0.000 1.145 10 I CA 0.754 61.914 61.300 -0.233 0.000 1.462 10 I CB 0.116 37.738 38.000 -0.630 0.000 1.102 10 I HN 0.556 nan 8.210 nan 0.000 0.433 11 C N 0.357 119.626 119.300 -0.051 0.000 3.319 11 C HA 0.220 4.680 4.460 0.000 0.000 0.344 11 C C 1.532 176.532 174.990 0.017 0.000 3.068 11 C CA -0.369 58.663 59.018 0.023 0.000 1.790 11 C CB 1.027 28.828 27.740 0.102 0.000 3.186 11 C HN 0.497 nan 8.230 nan 0.000 0.483 12 D N -0.544 119.874 120.400 0.029 0.000 2.473 12 D HA 0.003 4.643 4.640 0.000 0.000 0.230 12 D C 0.887 177.202 176.300 0.025 0.000 1.097 12 D CA 0.362 54.375 54.000 0.020 0.000 0.861 12 D CB -0.291 40.520 40.800 0.018 0.000 1.114 12 D HN 0.487 nan 8.370 nan 0.000 0.500 13 K N 0.178 120.600 120.400 0.036 0.000 2.444 13 K HA 0.133 4.453 4.320 0.000 0.000 0.193 13 K C 0.599 177.225 176.600 0.042 0.000 1.024 13 K CA -0.261 56.048 56.287 0.036 0.000 1.077 13 K CB 0.346 32.870 32.500 0.040 0.000 0.833 13 K HN 0.079 nan 8.250 nan 0.000 0.517 14 C N 2.421 121.748 119.300 0.045 0.000 2.653 14 C HA 0.104 4.564 4.460 0.000 0.000 0.421 14 C C 0.206 175.217 174.990 0.034 0.000 1.334 14 C CA -0.005 59.039 59.018 0.045 0.000 1.885 14 C CB -0.554 27.202 27.740 0.028 0.000 2.645 14 C HN 0.328 nan 8.230 nan 0.000 0.601 15 K N 4.851 125.274 120.400 0.039 0.000 2.621 15 K HA 0.412 4.732 4.320 0.000 0.000 0.233 15 K C -0.952 175.673 176.600 0.042 0.000 0.972 15 K CA -0.453 55.854 56.287 0.033 0.000 0.988 15 K CB 1.050 33.566 32.500 0.026 0.000 1.187 15 K HN 0.595 nan 8.250 nan 0.000 0.471 16 V N 6.300 126.237 119.914 0.039 0.000 2.400 16 V HA 0.023 4.143 4.120 0.000 0.000 0.263 16 V C 0.412 176.539 176.094 0.054 0.000 1.026 16 V CA 0.248 62.577 62.300 0.048 0.000 1.077 16 V CB -0.397 31.447 31.823 0.035 0.000 1.054 16 V HN 0.604 nan 8.190 nan 0.000 0.477 17 I N 5.394 126.011 120.570 0.079 0.000 2.648 17 I HA 0.543 4.713 4.170 0.000 0.000 0.304 17 I C 0.274 176.464 176.117 0.121 0.000 1.009 17 I CA -0.731 60.611 61.300 0.070 0.000 1.114 17 I CB 2.013 40.030 38.000 0.027 0.000 1.293 17 I HN 0.536 nan 8.210 nan 0.000 0.449 18 R N 5.518 126.076 120.500 0.095 0.000 2.415 18 R HA 0.447 4.787 4.340 0.000 0.000 0.292 18 R C -0.956 175.413 176.300 0.116 0.000 1.295 18 R CA -0.597 55.584 56.100 0.134 0.000 1.137 18 R CB 0.730 31.084 30.300 0.091 0.000 1.135 18 R HN 0.797 nan 8.270 nan 0.000 0.560 19 R N 2.256 122.846 120.500 0.150 0.000 2.621 19 R HA 0.368 4.708 4.340 0.000 0.000 0.292 19 R C -0.789 175.711 176.300 0.333 0.000 0.969 19 R CA -0.662 55.520 56.100 0.136 0.000 0.887 19 R CB 0.941 31.215 30.300 -0.043 0.000 1.180 19 R HN 0.673 nan 8.270 nan 0.000 0.450 20 H N 1.341 120.450 119.070 0.065 0.000 3.109 20 H HA -0.166 4.390 4.556 0.000 0.000 0.245 20 H C 1.172 176.560 175.328 0.101 0.000 1.187 20 H CA 1.898 57.999 56.048 0.087 0.000 1.136 20 H CB -1.408 28.424 29.762 0.117 0.000 1.243 20 H HN 1.239 nan 8.280 nan 0.000 0.328 21 G N -1.114 107.792 108.800 0.177 0.000 2.336 21 G HA2 -0.360 3.600 3.960 0.000 0.000 0.233 21 G HA3 -0.360 3.600 3.960 0.000 0.000 0.233 21 G C 0.742 175.712 174.900 0.116 0.000 1.053 21 G CA 0.243 45.412 45.100 0.116 0.000 0.625 21 G HN 0.589 nan 8.290 nan 0.000 0.511 22 R N -0.157 120.442 120.500 0.164 0.000 2.583 22 R HA 0.557 4.897 4.340 0.000 0.000 0.268 22 R C -0.280 176.076 176.300 0.093 0.000 1.101 22 R CA -0.213 55.918 56.100 0.051 0.000 1.180 22 R CB 1.136 31.366 30.300 -0.116 0.000 1.128 22 R HN 0.110 nan 8.270 nan 0.000 0.568 23 V N 2.811 122.707 119.914 -0.029 0.000 2.311 23 V HA 0.207 4.327 4.120 0.000 0.000 0.275 23 V C -0.669 175.411 176.094 -0.024 0.000 1.022 23 V CA -0.364 61.958 62.300 0.037 0.000 0.830 23 V CB 0.052 31.880 31.823 0.008 0.000 1.012 23 V HN 0.547 nan 8.190 nan 0.000 0.452 24 Y N 3.644 123.950 120.300 0.010 0.000 2.540 24 Y HA 0.768 5.318 4.550 0.000 0.000 0.371 24 Y C 0.430 176.334 175.900 0.007 0.000 1.337 24 Y CA -0.866 57.237 58.100 0.005 0.000 1.590 24 Y CB 0.902 39.362 38.460 0.001 0.000 1.676 24 Y HN 0.277 nan 8.280 nan 0.000 0.614 25 V N 0.788 120.838 119.914 0.227 0.000 2.881 25 V HA 0.247 4.367 4.120 0.000 0.000 0.275 25 V C -1.638 174.525 176.094 0.115 0.000 1.518 25 V CA -0.764 61.609 62.300 0.122 0.000 0.936 25 V CB 1.755 33.621 31.823 0.073 0.000 1.165 25 V HN 0.441 nan 8.190 nan 0.000 0.447 26 I N 4.524 125.143 120.570 0.083 0.000 2.689 26 I HA 0.886 5.056 4.170 0.000 0.000 0.299 26 I C -0.035 176.121 176.117 0.066 0.000 1.059 26 I CA -0.131 61.209 61.300 0.068 0.000 1.055 26 I CB 1.883 39.906 38.000 0.037 0.000 1.243 26 I HN 0.759 nan 8.210 nan 0.000 0.425 27 C N 2.386 121.726 119.300 0.067 0.000 3.311 27 C HA 0.448 4.908 4.460 0.000 0.000 0.366 27 C C 1.486 176.493 174.990 0.030 0.000 1.694 27 C CA -0.178 58.881 59.018 0.067 0.000 1.244 27 C CB 1.676 29.498 27.740 0.137 0.000 2.038 27 C HN 0.928 nan 8.230 nan 0.000 0.436 28 E N 1.450 121.661 120.200 0.018 0.000 1.998 28 E HA -0.060 4.290 4.350 0.000 0.000 0.195 28 E C 0.315 176.894 176.600 -0.036 0.000 0.994 28 E CA 1.336 57.732 56.400 -0.007 0.000 0.835 28 E CB -0.611 29.085 29.700 -0.008 0.000 0.786 28 E HN 0.819 nan 8.360 nan 0.000 0.467 29 N N 2.189 120.841 118.700 -0.080 0.000 2.468 29 N HA 0.010 4.750 4.740 0.000 0.000 0.265 29 N C -1.926 173.506 175.510 -0.131 0.000 1.199 29 N CA -0.695 52.281 53.050 -0.124 0.000 0.928 29 N CB 0.550 38.920 38.487 -0.195 0.000 1.059 29 N HN 0.001 nan 8.380 nan 0.000 0.467 30 P HA -0.149 nan 4.420 nan 0.000 0.236 30 P C 0.203 177.475 177.300 -0.047 0.000 1.172 30 P CA 0.891 63.965 63.100 -0.043 0.000 0.759 30 P CB 0.197 31.882 31.700 -0.025 0.000 0.843 31 K N -0.877 119.447 120.400 -0.127 0.000 2.504 31 K HA -0.071 4.249 4.320 0.000 0.000 0.195 31 K C 1.094 177.723 176.600 0.047 0.000 1.036 31 K CA 0.743 56.971 56.287 -0.098 0.000 0.984 31 K CB -0.286 32.097 32.500 -0.196 0.000 0.788 31 K HN 0.517 nan 8.250 nan 0.000 0.488 32 H N -0.949 118.128 119.070 0.011 0.000 2.784 32 H HA 0.136 4.692 4.556 0.000 0.000 0.273 32 H C -0.332 175.008 175.328 0.020 0.000 1.112 32 H CA -0.448 55.607 56.048 0.012 0.000 1.162 32 H CB 0.661 30.430 29.762 0.012 0.000 1.586 32 H HN -0.160 nan 8.280 nan 0.000 0.548 33 K N 2.765 123.241 120.400 0.128 0.000 2.165 33 K HA 0.010 4.330 4.320 0.000 0.000 0.270 33 K C -0.316 176.335 176.600 0.086 0.000 1.091 33 K CA 0.074 56.421 56.287 0.101 0.000 1.019 33 K CB 0.161 32.706 32.500 0.076 0.000 1.101 33 K HN 0.344 nan 8.250 nan 0.000 0.397 34 Q N 2.187 122.034 119.800 0.079 0.000 2.214 34 Q HA 0.366 4.706 4.340 0.000 0.000 0.251 34 Q C -0.514 175.470 176.000 -0.027 0.000 0.936 34 Q CA -0.741 55.077 55.803 0.024 0.000 0.894 34 Q CB 1.972 30.715 28.738 0.008 0.000 1.252 34 Q HN 0.314 nan 8.270 nan 0.000 0.448 35 R N 1.980 122.399 120.500 -0.135 0.000 2.695 35 R HA 0.079 4.419 4.340 0.000 0.000 0.288 35 R C -1.294 174.843 176.300 -0.272 0.000 1.344 35 R CA -0.292 55.583 56.100 -0.375 0.000 1.005 35 R CB 1.318 31.347 30.300 -0.452 0.000 1.233 35 R HN 0.751 nan 8.270 nan 0.000 0.442 36 Q N 2.382 122.038 119.800 -0.240 0.000 2.262 36 Q HA 0.257 4.597 4.340 0.000 0.000 0.298 36 Q C -0.505 175.412 176.000 -0.139 0.000 1.083 36 Q CA 1.141 56.857 55.803 -0.145 0.000 0.962 36 Q CB 0.617 29.292 28.738 -0.105 0.000 1.104 36 Q HN 0.871 nan 8.270 nan 0.000 0.376 37 G N 0.000 108.744 108.800 -0.093 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 45.057 45.100 -0.071 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925