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 1znf_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKCGLCERSF VEKSALSRHQ RVHKN 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 Y HA 0.000 4.587 4.550 0.062 0.000 0.201 1 Y C 0.000 175.972 175.900 0.120 0.000 1.272 1 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 1 Y CB 0.000 38.540 38.460 0.133 0.000 1.050 2 K N 4.152 124.677 120.400 0.208 0.000 2.276 2 K HA 0.227 4.802 4.320 0.112 -0.188 0.285 2 K C -0.221 176.509 176.600 0.216 0.000 1.062 2 K CA -0.274 56.104 56.287 0.153 0.000 0.918 2 K CB 0.177 32.720 32.500 0.072 0.000 1.055 2 K HN 0.293 8.650 8.250 0.177 0.000 0.477 3 C N 4.175 123.641 119.300 0.277 0.000 2.409 3 C HA -0.233 4.398 4.460 0.285 0.000 0.284 3 C C 1.973 177.057 174.990 0.157 0.000 1.354 3 C CA 1.866 61.056 59.018 0.286 0.000 1.787 3 C CB -0.947 27.054 27.740 0.435 0.000 1.900 3 C HN 0.489 8.896 8.230 0.295 0.000 0.520 4 G N 0.875 109.740 108.800 0.108 0.000 2.990 4 G HA2 -0.338 3.650 3.960 0.047 0.000 0.225 4 G HA3 -0.338 3.649 3.960 0.045 0.000 0.225 4 G C 0.178 175.085 174.900 0.012 0.000 1.304 4 G CA 1.283 46.414 45.100 0.052 0.000 0.816 4 G HN 0.302 8.616 8.290 0.115 0.044 0.528 5 L N 1.849 123.052 121.223 -0.032 0.000 2.109 5 L HA -0.056 4.215 4.340 -0.115 0.000 0.207 5 L C 1.008 177.827 176.870 -0.084 0.000 1.086 5 L CA 1.640 56.388 54.840 -0.153 0.000 0.760 5 L CB 0.518 42.301 42.059 -0.459 0.000 0.910 5 L HN 0.103 8.240 8.230 -0.003 0.091 0.437 6 C N -7.567 111.762 119.300 0.049 0.000 3.772 6 C HA 0.349 4.855 4.460 0.077 0.000 0.293 6 C C -0.361 174.697 174.990 0.114 0.000 1.659 6 C CA -2.344 56.752 59.018 0.129 0.000 1.810 6 C CB 1.186 29.097 27.740 0.284 0.000 3.059 6 C HN -0.574 7.723 8.230 0.111 0.000 0.617 7 E N -2.498 117.763 120.200 0.102 0.000 2.499 7 E HA -0.481 4.068 4.350 0.095 -0.141 0.247 7 E C -0.844 175.754 176.600 -0.003 0.000 1.257 7 E CA 1.080 57.518 56.400 0.063 0.000 0.717 7 E CB -2.081 27.638 29.700 0.030 0.000 1.264 7 E HN 0.404 8.893 8.360 0.105 -0.066 0.407 8 R N -0.835 119.648 120.500 -0.029 0.000 2.489 8 R HA -0.124 4.072 4.340 -0.239 0.000 0.287 8 R C -0.524 175.459 176.300 -0.528 0.000 1.053 8 R CA 0.488 56.407 56.100 -0.302 0.000 1.036 8 R CB 0.593 30.661 30.300 -0.386 0.000 0.966 8 R HN -0.868 7.401 8.270 0.091 0.056 0.432 9 S N 3.956 119.366 115.700 -0.482 0.000 2.700 9 S HA -0.044 4.448 4.470 -0.187 -0.133 0.321 9 S C -0.689 173.591 174.600 -0.532 0.000 1.161 9 S CA 0.102 58.087 58.200 -0.359 0.000 1.078 9 S CB -0.906 62.163 63.200 -0.217 0.000 1.302 9 S HN 0.235 8.315 8.310 -0.383 0.000 0.540 10 F N 5.750 125.710 119.950 0.017 0.000 2.438 10 F HA -0.036 4.500 4.527 0.015 0.000 0.360 10 F C 1.023 176.892 175.800 0.115 0.000 1.118 10 F CA -0.234 57.799 58.000 0.056 0.000 1.164 10 F CB -0.117 38.930 39.000 0.079 0.000 1.131 10 F HN 0.785 8.957 8.300 -0.065 0.090 0.527 11 V N 3.192 123.174 119.914 0.113 0.000 2.370 11 V HA -0.396 3.719 4.120 -0.008 0.000 0.252 11 V C -1.088 175.133 176.094 0.212 0.000 1.068 11 V CA 2.652 65.003 62.300 0.085 0.000 1.061 11 V CB 0.272 32.121 31.823 0.043 0.000 0.656 11 V HN 0.339 8.552 8.190 0.039 0.000 0.455 12 E N -4.630 115.759 120.200 0.316 0.000 2.238 12 E HA 0.102 4.709 4.350 0.429 0.000 0.267 12 E C -0.705 176.065 176.600 0.284 0.000 0.887 12 E CA -1.158 55.438 56.400 0.328 0.000 0.769 12 E CB 1.422 31.229 29.700 0.178 0.000 1.187 12 E HN -0.529 7.993 8.360 0.305 0.022 0.416 13 K N 3.935 124.363 120.400 0.047 0.000 2.209 13 K HA -0.415 3.660 4.320 -0.408 0.000 0.204 13 K C 1.470 178.002 176.600 -0.114 0.000 1.048 13 K CA 3.630 59.738 56.287 -0.298 0.000 0.940 13 K CB -0.226 31.940 32.500 -0.557 0.000 0.729 13 K HN 0.712 9.039 8.250 0.128 0.000 0.451 14 S N -0.666 115.014 115.700 -0.033 0.000 2.353 14 S HA -0.299 4.144 4.470 -0.046 0.000 0.222 14 S C 1.653 176.237 174.600 -0.025 0.000 1.035 14 S CA 2.750 60.936 58.200 -0.024 0.000 1.025 14 S CB -0.921 62.283 63.200 0.007 0.000 0.902 14 S HN -0.005 8.287 8.310 0.006 0.022 0.440 15 A N 1.883 124.719 122.820 0.028 0.000 1.908 15 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 15 A C 2.090 179.559 177.584 -0.191 0.000 1.181 15 A CA 2.676 54.723 52.037 0.018 0.000 0.627 15 A CB -1.028 18.095 19.000 0.205 0.000 0.818 15 A HN 0.028 8.223 8.150 0.075 0.000 0.445 16 L N -1.691 119.456 121.223 -0.126 0.000 1.989 16 L HA -0.362 3.550 4.340 -0.712 0.000 0.211 16 L C 2.123 178.874 176.870 -0.198 0.000 1.071 16 L CA 2.881 57.575 54.840 -0.244 0.000 0.749 16 L CB -1.256 40.807 42.059 0.008 0.000 0.890 16 L HN -0.171 8.009 8.230 0.042 0.076 0.431 17 S N -1.139 114.482 115.700 -0.131 0.000 2.353 17 S HA -0.386 4.031 4.470 -0.088 0.000 0.222 17 S C 2.251 176.779 174.600 -0.120 0.000 1.035 17 S CA 3.914 62.051 58.200 -0.104 0.000 1.025 17 S CB -0.461 62.687 63.200 -0.086 0.000 0.902 17 S HN 0.218 8.349 8.310 -0.117 0.109 0.440 18 R N 1.405 121.831 120.500 -0.123 0.000 2.091 18 R HA -0.334 3.945 4.340 -0.100 0.000 0.238 18 R C 2.591 178.783 176.300 -0.180 0.000 1.136 18 R CA 2.723 58.751 56.100 -0.120 0.000 0.959 18 R CB -0.149 30.102 30.300 -0.081 0.000 0.856 18 R HN 0.126 8.330 8.270 -0.110 0.000 0.437 19 H N 0.307 119.161 119.070 -0.360 0.000 2.457 19 H HA -0.226 4.130 4.556 -0.332 0.000 0.297 19 H C 2.062 177.223 175.328 -0.279 0.000 1.092 19 H CA 3.510 59.294 56.048 -0.441 0.000 1.309 19 H CB -0.109 29.020 29.762 -1.054 0.000 1.382 19 H HN 0.366 8.297 8.280 -0.273 0.185 0.535 20 Q N -1.405 118.193 119.800 -0.336 0.000 2.368 20 Q HA -0.324 3.908 4.340 -0.179 0.000 0.210 20 Q C 2.237 178.078 176.000 -0.266 0.000 0.982 20 Q CA 1.959 57.628 55.803 -0.223 0.000 0.884 20 Q CB -1.130 27.568 28.738 -0.067 0.000 0.933 20 Q HN -0.281 7.739 8.270 -0.207 0.126 0.460 21 R N -0.629 119.707 120.500 -0.272 0.000 2.170 21 R HA -0.299 3.953 4.340 -0.148 0.000 0.242 21 R C 1.597 177.731 176.300 -0.276 0.000 1.145 21 R CA 2.583 58.555 56.100 -0.213 0.000 0.984 21 R CB -0.754 29.445 30.300 -0.168 0.000 0.869 21 R HN -0.321 7.646 8.270 -0.266 0.144 0.455 22 V N -2.838 116.775 119.914 -0.502 0.000 2.720 22 V HA -0.287 3.600 4.120 -0.389 0.000 0.256 22 V C 1.178 176.919 176.094 -0.588 0.000 1.082 22 V CA 2.454 64.369 62.300 -0.641 0.000 1.101 22 V CB -0.027 31.141 31.823 -1.092 0.000 0.693 22 V HN -0.142 7.522 8.190 -0.650 0.136 0.479 23 H N -1.879 117.101 119.070 -0.151 0.000 2.312 23 H HA 0.112 4.634 4.556 -0.057 0.000 0.215 23 H C -0.134 175.153 175.328 -0.068 0.000 0.870 23 H CA -0.066 55.932 56.048 -0.083 0.000 0.982 23 H CB 1.577 31.300 29.762 -0.063 0.000 1.330 23 H HN -0.003 7.896 8.280 -0.349 0.171 0.399 24 K N -0.521 119.916 120.400 0.062 0.000 3.078 24 K HA -0.418 3.906 4.320 0.008 0.000 0.261 24 K C -0.690 175.923 176.600 0.021 0.000 0.947 24 K CA 0.955 57.249 56.287 0.012 0.000 0.702 24 K CB -2.402 30.081 32.500 -0.028 0.000 1.318 24 K HN 0.355 8.544 8.250 0.049 0.091 0.473 25 N N 0.000 118.722 118.700 0.037 0.000 0.000 25 N HA 0.000 4.746 4.740 0.010 0.000 0.000 25 N CA 0.000 53.059 53.050 0.016 0.000 0.000 25 N CB 0.000 38.489 38.487 0.004 0.000 0.000 25 N HN 0.000 8.404 8.380 0.067 0.017 0.000