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 1tyk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcLEFWWKcN PNDDKccRPK LKcSKLFKLc NFSF 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 3.984 3.960 0.040 0.000 0.244 1 G C 0.000 174.945 174.900 0.075 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 c N -0.868 117.788 118.600 0.092 0.000 2.378 2 c HA 0.571 5.206 4.570 0.108 0.000 0.389 2 c C -0.213 174.007 174.090 0.217 0.000 1.394 2 c CA -0.697 55.704 56.329 0.120 0.000 2.275 2 c CB 1.019 43.582 42.510 0.088 0.000 2.567 2 c HN 0.243 8.522 8.230 0.081 0.000 0.556 3 L N -0.662 120.705 121.223 0.239 0.000 2.526 3 L HA 0.305 5.081 4.340 0.727 0.000 0.263 3 L C -2.122 174.855 176.870 0.177 0.000 0.943 3 L CA -0.126 54.981 54.840 0.446 0.000 0.859 3 L CB 3.876 46.236 42.059 0.502 0.000 1.313 3 L HN -0.312 8.013 8.230 0.157 0.000 0.406 4 E N 1.507 121.605 120.200 -0.170 0.000 2.620 4 E HA -0.028 4.259 4.350 -0.105 0.000 0.255 4 E C -0.786 175.719 176.600 -0.159 0.000 1.346 4 E CA -0.630 55.586 56.400 -0.307 0.000 1.013 4 E CB 1.588 30.923 29.700 -0.608 0.000 1.131 4 E HN -0.208 7.867 8.360 -0.474 0.000 0.608 5 F N -0.940 118.936 119.950 -0.123 0.000 2.633 5 F HA -0.515 4.190 4.527 0.127 -0.102 0.338 5 F C 1.450 177.340 175.800 0.149 0.000 1.206 5 F CA 1.821 59.875 58.000 0.090 0.000 1.378 5 F CB 0.871 40.036 39.000 0.275 0.000 1.116 5 F HN -0.073 8.324 8.300 0.162 0.000 0.615 6 W N 2.861 123.369 121.300 -1.320 0.000 0.542 6 W HA -0.467 3.488 4.660 -1.176 0.000 0.215 6 W C -0.356 175.998 176.519 -0.274 0.000 0.917 6 W CA 2.562 59.376 57.345 -0.886 0.000 0.358 6 W CB -0.998 28.217 29.460 -0.407 0.000 1.905 6 W HN 0.335 7.342 8.180 -1.955 0.000 1.157 7 W N 1.577 122.977 121.300 0.167 0.000 2.707 7 W HA -0.235 4.549 4.660 0.208 0.000 0.377 7 W C 0.488 176.989 176.519 -0.031 0.000 1.191 7 W CA -0.093 57.319 57.345 0.110 0.000 1.218 7 W CB -1.811 27.699 29.460 0.083 0.000 1.291 7 W HN -0.272 7.981 8.180 0.253 0.078 0.593 8 K N 4.544 125.012 120.400 0.114 0.000 2.552 8 K HA -0.328 3.937 4.320 -0.092 0.000 0.276 8 K C -0.360 176.261 176.600 0.036 0.000 0.960 8 K CA 1.237 57.517 56.287 -0.013 0.000 0.961 8 K CB 0.716 33.189 32.500 -0.045 0.000 0.902 8 K HN 0.093 8.431 8.250 0.148 0.000 0.515 9 c N 0.087 118.694 118.600 0.012 0.000 3.307 9 c HA 0.604 5.196 4.570 0.036 0.000 0.350 9 c C -1.895 172.202 174.090 0.011 0.000 1.549 9 c CA -2.897 53.447 56.329 0.025 0.000 1.396 9 c CB 3.657 46.188 42.510 0.034 0.000 1.970 9 c HN 0.288 8.512 8.230 -0.010 0.000 0.441 10 N N -1.267 117.441 118.700 0.012 0.000 2.242 10 N HA 0.381 5.124 4.740 0.004 0.000 0.292 10 N C -1.946 173.569 175.510 0.008 0.000 1.125 10 N CA -2.490 50.564 53.050 0.006 0.000 0.783 10 N CB 3.631 42.120 38.487 0.003 0.000 1.558 10 N HN 0.089 8.480 8.380 0.018 0.000 0.472 11 P HA 0.115 4.538 4.420 0.005 0.000 0.242 11 P C -1.171 176.131 177.300 0.003 0.000 1.197 11 P CA 1.542 64.645 63.100 0.004 0.000 0.765 11 P CB 0.360 32.062 31.700 0.003 0.000 0.936 12 N N -1.105 117.597 118.700 0.003 0.000 2.436 12 N HA -0.073 4.668 4.740 0.002 0.000 0.178 12 N C 0.076 175.588 175.510 0.004 0.000 1.026 12 N CA 1.366 54.417 53.050 0.002 0.000 0.880 12 N CB -0.212 38.275 38.487 0.001 0.000 1.061 12 N HN -0.097 8.207 8.380 0.003 0.078 0.434 13 D N -4.524 115.879 120.400 0.006 0.000 2.470 13 D HA 0.004 4.648 4.640 0.007 0.000 0.238 13 D C -0.316 175.992 176.300 0.013 0.000 1.054 13 D CA -0.287 53.718 54.000 0.008 0.000 0.896 13 D CB 0.666 41.470 40.800 0.007 0.000 1.118 13 D HN -0.484 7.890 8.370 0.006 0.000 0.497 14 D N -1.639 118.770 120.400 0.015 0.000 10.741 14 D HA -0.352 4.406 4.640 0.021 -0.105 0.335 14 D C -0.318 176.002 176.300 0.033 0.000 3.086 14 D CA 1.338 55.351 54.000 0.021 0.000 2.694 14 D CB 0.309 41.118 40.800 0.017 0.000 1.174 14 D HN -0.186 8.100 8.370 0.012 0.091 0.923 15 K N -0.381 120.047 120.400 0.048 0.000 2.402 15 K HA 0.166 4.530 4.320 0.073 0.000 0.203 15 K C -0.953 175.699 176.600 0.088 0.000 1.077 15 K CA -0.459 55.874 56.287 0.078 0.000 1.051 15 K CB 1.071 33.634 32.500 0.105 0.000 0.907 15 K HN 0.298 8.574 8.250 0.043 0.000 0.554 16 c N -0.125 118.510 118.600 0.059 0.000 2.520 16 c HA 0.083 4.689 4.570 0.061 0.000 0.369 16 c C 1.053 175.160 174.090 0.027 0.000 1.244 16 c CA 0.547 56.903 56.329 0.045 0.000 1.677 16 c CB -2.757 39.769 42.510 0.027 0.000 2.324 16 c HN -0.038 8.302 8.230 0.046 -0.083 0.557 17 c N 3.896 122.514 118.600 0.030 0.000 2.791 17 c HA 0.055 4.632 4.570 0.011 0.000 0.288 17 c C 0.216 174.299 174.090 -0.011 0.000 1.271 17 c CA -0.202 56.136 56.329 0.016 0.000 1.726 17 c CB 0.402 42.932 42.510 0.033 0.000 2.145 17 c HN 0.308 8.565 8.230 0.046 0.000 0.572 18 R N 0.553 121.037 120.500 -0.026 0.000 2.623 18 R HA -0.028 4.279 4.340 -0.056 0.000 0.271 18 R C -0.817 175.422 176.300 -0.101 0.000 1.043 18 R CA -0.104 55.954 56.100 -0.071 0.000 1.083 18 R CB -0.219 30.017 30.300 -0.108 0.000 0.974 18 R HN -0.244 8.020 8.270 -0.009 0.000 0.436 19 P HA -0.164 4.206 4.420 -0.083 0.000 0.220 19 P C -0.495 176.706 177.300 -0.165 0.000 1.144 19 P CA 1.619 64.652 63.100 -0.112 0.000 0.800 19 P CB 0.279 31.919 31.700 -0.099 0.000 0.772 20 K N -5.590 114.656 120.400 -0.256 0.000 2.380 20 K HA -0.001 4.158 4.320 -0.269 0.000 0.198 20 K C -1.002 175.423 176.600 -0.291 0.000 1.070 20 K CA -0.168 55.911 56.287 -0.347 0.000 1.040 20 K CB 0.738 32.883 32.500 -0.592 0.000 0.903 20 K HN -0.011 8.027 8.250 -0.272 0.050 0.549 21 L N -0.261 120.832 121.223 -0.217 0.000 2.436 21 L HA 0.043 4.584 4.340 -0.045 -0.228 0.265 21 L C -0.602 176.248 176.870 -0.034 0.000 1.168 21 L CA 0.134 54.925 54.840 -0.080 0.000 0.815 21 L CB 1.058 43.106 42.059 -0.018 0.000 1.109 21 L HN -0.700 7.270 8.230 -0.213 0.133 0.462 22 K N -0.111 120.297 120.400 0.013 0.000 2.622 22 K HA 0.040 4.365 4.320 0.007 0.000 0.263 22 K C -1.892 174.726 176.600 0.031 0.000 0.947 22 K CA -0.944 55.350 56.287 0.011 0.000 0.885 22 K CB 2.963 35.458 32.500 -0.008 0.000 1.362 22 K HN -0.416 7.864 8.250 0.050 0.000 0.413 23 c N 7.550 126.166 118.600 0.026 0.000 2.681 23 c HA -0.062 4.532 4.570 0.039 0.000 0.396 23 c C 0.263 174.371 174.090 0.031 0.000 1.363 23 c CA 1.823 58.171 56.329 0.031 0.000 1.366 23 c CB -2.937 39.586 42.510 0.021 0.000 2.251 23 c HN 0.708 8.950 8.230 0.019 0.000 0.619 24 S N 4.956 120.685 115.700 0.048 0.000 2.632 24 S HA 0.141 4.614 4.470 0.005 0.000 0.271 24 S C 0.677 175.283 174.600 0.009 0.000 1.260 24 S CA -0.416 57.795 58.200 0.018 0.000 1.010 24 S CB 1.751 64.952 63.200 0.003 0.000 0.965 24 S HN -0.281 8.075 8.310 0.077 0.000 0.534 25 K N 3.663 124.048 120.400 -0.026 0.000 2.487 25 K HA -0.054 4.265 4.320 -0.000 0.000 0.192 25 K C 1.001 177.556 176.600 -0.076 0.000 1.027 25 K CA 1.262 57.532 56.287 -0.028 0.000 1.054 25 K CB -1.019 31.464 32.500 -0.028 0.000 0.824 25 K HN 0.343 8.573 8.250 -0.033 0.000 0.510 26 L N 0.208 121.319 121.223 -0.186 0.000 1.990 26 L HA -0.263 3.903 4.340 -0.290 0.000 0.213 26 L C 0.362 177.033 176.870 -0.331 0.000 1.072 26 L CA 1.973 56.565 54.840 -0.413 0.000 0.755 26 L CB 0.410 41.960 42.059 -0.848 0.000 0.889 26 L HN -0.768 7.279 8.230 -0.168 0.082 0.432 27 F N -10.264 109.625 119.950 -0.100 0.000 2.988 27 F HA 0.276 4.746 4.527 -0.095 0.000 0.333 27 F C -1.070 174.648 175.800 -0.138 0.000 1.243 27 F CA -2.819 55.104 58.000 -0.129 0.000 1.041 27 F CB -0.281 38.604 39.000 -0.192 0.000 1.354 27 F HN -0.719 7.630 8.300 0.081 0.000 0.505 28 K N -2.304 118.242 120.400 0.244 0.000 3.218 28 K HA -0.374 4.073 4.320 0.072 -0.083 0.276 28 K C -2.113 174.500 176.600 0.021 0.000 1.173 28 K CA 0.857 57.198 56.287 0.090 0.000 0.812 28 K CB -2.454 30.062 32.500 0.026 0.000 1.275 28 K HN -0.204 8.173 8.250 0.212 0.000 0.504 29 L N -4.895 116.384 121.223 0.092 0.000 2.359 29 L HA 0.255 4.515 4.340 -0.132 0.000 0.256 29 L C -0.508 176.358 176.870 -0.006 0.000 1.026 29 L CA -1.415 53.341 54.840 -0.140 0.000 0.828 29 L CB 4.085 45.690 42.059 -0.757 0.000 1.406 29 L HN -0.731 7.714 8.230 0.360 0.000 0.413 30 c N 2.943 121.488 118.600 -0.093 0.000 2.727 30 c HA -0.061 4.677 4.570 0.039 -0.145 0.384 30 c C -0.348 173.742 174.090 0.001 0.000 1.256 30 c CA 1.044 57.362 56.329 -0.019 0.000 1.410 30 c CB -3.047 39.469 42.510 0.009 0.000 2.120 30 c HN 0.396 8.547 8.230 -0.131 0.000 0.590 31 N N 3.145 121.961 118.700 0.193 0.000 2.483 31 N HA 0.035 5.178 4.740 0.672 0.000 0.269 31 N C -0.539 175.280 175.510 0.515 0.000 1.209 31 N CA -0.080 53.235 53.050 0.442 0.000 0.969 31 N CB 3.052 41.693 38.487 0.255 0.000 1.173 31 N HN -0.460 8.011 8.380 0.151 0.000 0.475 32 F N 0.735 120.952 119.950 0.446 0.000 2.188 32 F HA 0.004 4.634 4.527 0.172 0.000 0.279 32 F C 0.838 176.653 175.800 0.025 0.000 1.210 32 F CA 1.218 59.321 58.000 0.172 0.000 1.200 32 F CB 0.885 39.920 39.000 0.058 0.000 1.552 32 F HN -0.120 8.756 8.300 0.959 0.000 0.507 33 S N -1.047 114.630 115.700 -0.038 0.000 2.599 33 S HA -0.063 4.360 4.470 -0.079 0.000 0.236 33 S C -0.252 174.304 174.600 -0.074 0.000 1.077 33 S CA 1.264 59.361 58.200 -0.171 0.000 0.906 33 S CB 0.578 63.529 63.200 -0.415 0.000 0.804 33 S HN -0.131 8.121 8.310 -0.096 0.000 0.497 34 F N 0.000 120.075 119.950 0.208 0.000 2.286 34 F HA 0.000 4.582 4.527 0.092 0.000 0.279 34 F CA 0.000 58.081 58.000 0.134 0.000 1.383 34 F CB 0.000 39.084 39.000 0.139 0.000 1.145 34 F HN 0.000 8.241 8.300 -0.098 0.000 0.574