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 1t1k_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LAEALYLVCG ERGFFYTKPT 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 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 1 F C 0.000 175.788 175.800 -0.019 0.000 0.967 1 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 2 V N 4.412 124.152 119.914 -0.289 0.000 4.175 2 V HA 0.307 4.371 4.120 -0.093 0.000 0.272 2 V C -0.873 175.061 176.094 -0.265 0.000 1.171 2 V CA -1.142 61.037 62.300 -0.201 0.000 0.803 2 V CB 1.234 32.957 31.823 -0.166 0.000 1.223 2 V HN 0.110 8.026 8.190 -0.457 0.000 0.413 3 N N 2.539 121.127 118.700 -0.186 0.000 2.898 3 N HA 0.173 4.811 4.740 -0.170 0.000 0.245 3 N C -1.560 173.858 175.510 -0.153 0.000 1.185 3 N CA -0.452 52.505 53.050 -0.156 0.000 0.879 3 N CB -0.839 37.595 38.487 -0.088 0.000 1.157 3 N HN 0.071 8.364 8.380 -0.144 0.000 0.503 4 Q N 1.068 120.744 119.800 -0.207 0.000 2.298 4 Q HA 0.059 4.382 4.340 -0.028 0.000 0.181 4 Q C -1.139 174.840 176.000 -0.035 0.000 1.004 4 Q CA -1.321 54.425 55.803 -0.095 0.000 1.050 4 Q CB 1.261 29.913 28.738 -0.143 0.000 1.254 4 Q HN -0.238 7.837 8.270 -0.326 0.000 0.531 5 H N 0.388 119.412 119.070 -0.077 0.000 2.646 5 H HA 0.005 4.542 4.556 -0.032 0.000 0.325 5 H C -0.789 174.525 175.328 -0.024 0.000 1.075 5 H CA -0.048 55.976 56.048 -0.040 0.000 1.421 5 H CB 0.729 30.474 29.762 -0.027 0.000 1.461 5 H HN 0.154 8.568 8.280 0.223 0.000 0.525 6 L N 5.651 126.893 121.223 0.032 0.000 2.262 6 L HA 0.127 4.502 4.340 0.058 0.000 0.288 6 L C -1.261 175.648 176.870 0.064 0.000 1.035 6 L CA -0.439 54.428 54.840 0.045 0.000 0.820 6 L CB 0.794 42.867 42.059 0.022 0.000 1.204 6 L HN 0.149 8.349 8.230 -0.051 0.000 0.424 7 C N 4.578 123.920 119.300 0.069 0.000 2.551 7 C HA 0.206 4.713 4.460 0.078 0.000 0.332 7 C C 0.912 175.935 174.990 0.055 0.000 1.139 7 C CA -0.843 58.218 59.018 0.072 0.000 1.328 7 C CB 2.261 30.048 27.740 0.079 0.000 1.903 7 C HN 0.497 8.766 8.230 0.064 0.000 0.459 8 G N 5.708 114.547 108.800 0.066 0.000 2.685 8 G HA2 -0.550 3.455 3.960 0.074 0.000 0.357 8 G HA3 -0.550 3.446 3.960 0.060 0.000 0.357 8 G C 0.180 175.082 174.900 0.003 0.000 1.272 8 G CA 2.334 47.465 45.100 0.051 0.000 0.972 8 G HN 0.353 8.696 8.290 0.088 0.000 0.550 9 S N 2.972 118.679 115.700 0.012 0.000 2.401 9 S HA -0.473 3.998 4.470 0.002 0.000 0.236 9 S C 2.177 176.778 174.600 0.003 0.000 1.058 9 S CA 3.478 61.681 58.200 0.005 0.000 1.151 9 S CB -0.338 62.869 63.200 0.012 0.000 1.049 9 S HN 0.172 8.498 8.310 0.026 0.000 0.432 10 D N 2.235 122.646 120.400 0.019 0.000 2.149 10 D HA -0.349 4.318 4.640 0.044 0.000 0.194 10 D C 2.187 178.499 176.300 0.020 0.000 1.001 10 D CA 2.979 57.002 54.000 0.037 0.000 0.849 10 D CB -0.720 40.113 40.800 0.054 0.000 0.939 10 D HN -0.349 8.035 8.370 0.024 0.000 0.449 11 L N -0.303 120.920 121.223 -0.000 0.000 1.971 11 L HA -0.385 3.953 4.340 -0.004 0.000 0.215 11 L C 1.425 178.214 176.870 -0.135 0.000 1.072 11 L CA 3.165 57.984 54.840 -0.035 0.000 0.758 11 L CB -0.680 41.368 42.059 -0.018 0.000 0.889 11 L HN -0.231 7.786 8.230 0.011 0.220 0.433 12 A N -2.255 120.472 122.820 -0.154 0.000 1.873 12 A HA -0.370 3.783 4.320 -0.278 0.000 0.215 12 A C 1.930 179.437 177.584 -0.128 0.000 1.186 12 A CA 3.252 55.201 52.037 -0.148 0.000 0.616 12 A CB -0.914 18.119 19.000 0.055 0.000 0.823 12 A HN -0.175 7.897 8.150 -0.131 0.000 0.442 13 E N -0.634 119.566 120.200 0.000 0.000 2.118 13 E HA -0.417 3.972 4.350 0.066 0.000 0.195 13 E C 2.222 178.760 176.600 -0.104 0.000 0.992 13 E CA 2.928 59.327 56.400 -0.001 0.000 0.804 13 E CB -0.062 29.633 29.700 -0.008 0.000 0.741 13 E HN 0.598 8.840 8.360 0.004 0.120 0.458 14 A N -0.988 121.774 122.820 -0.097 0.000 1.873 14 A HA -0.214 4.002 4.320 -0.174 0.000 0.215 14 A C 2.349 179.689 177.584 -0.406 0.000 1.186 14 A CA 2.982 54.948 52.037 -0.119 0.000 0.616 14 A CB -0.465 18.646 19.000 0.185 0.000 0.823 14 A HN 0.581 8.472 8.150 -0.055 0.226 0.442 15 L N -2.920 117.986 121.223 -0.529 0.000 2.217 15 L HA -0.361 3.652 4.340 -0.546 0.000 0.211 15 L C 2.081 178.319 176.870 -1.053 0.000 1.107 15 L CA 2.817 57.149 54.840 -0.846 0.000 0.783 15 L CB -0.227 41.100 42.059 -1.220 0.000 0.919 15 L HN -0.268 7.618 8.230 -0.468 0.063 0.442 16 Y N -1.440 118.247 120.300 -1.022 0.000 2.403 16 Y HA -0.262 4.071 4.550 -0.363 0.000 0.291 16 Y C 1.282 176.989 175.900 -0.322 0.000 1.143 16 Y CA 3.362 61.153 58.100 -0.515 0.000 1.257 16 Y CB 0.022 38.334 38.460 -0.247 0.000 0.984 16 Y HN 0.994 8.615 8.280 -0.714 0.230 0.550 17 L N -2.944 118.129 121.223 -0.249 0.000 2.590 17 L HA 0.081 4.331 4.340 -0.149 0.000 0.227 17 L C 0.564 177.235 176.870 -0.332 0.000 1.099 17 L CA 0.957 55.625 54.840 -0.286 0.000 0.872 17 L CB 0.314 42.097 42.059 -0.460 0.000 1.088 17 L HN -0.545 7.289 8.230 -0.378 0.169 0.479 18 V N -4.946 114.751 119.914 -0.361 0.000 2.795 18 V HA 0.010 3.989 4.120 -0.235 0.000 0.243 18 V C 0.298 176.300 176.094 -0.152 0.000 1.069 18 V CA 2.204 64.348 62.300 -0.260 0.000 1.089 18 V CB 1.615 33.283 31.823 -0.258 0.000 0.756 18 V HN -0.487 7.273 8.190 -0.419 0.178 0.471 19 C N -2.556 116.653 119.300 -0.152 0.000 2.563 19 C HA 0.343 4.790 4.460 -0.023 0.000 0.346 19 C C 1.924 176.928 174.990 0.023 0.000 1.334 19 C CA 1.618 60.618 59.018 -0.030 0.000 1.938 19 C CB 2.265 30.038 27.740 0.056 0.000 2.445 19 C HN 0.456 8.421 8.230 -0.258 0.111 0.541 20 G N 1.970 110.785 108.800 0.025 0.000 3.284 20 G HA2 -0.577 3.702 3.960 0.299 0.000 0.351 20 G HA3 -0.577 3.450 3.960 0.111 0.000 0.351 20 G C 0.070 175.051 174.900 0.135 0.000 1.232 20 G CA 2.610 47.796 45.100 0.143 0.000 1.001 20 G HN -0.114 8.047 8.290 -0.082 0.080 0.639 21 E N 2.903 123.157 120.200 0.089 0.000 2.472 21 E HA 0.113 4.501 4.350 0.063 0.000 0.196 21 E C 1.268 177.891 176.600 0.038 0.000 1.033 21 E CA 0.060 56.497 56.400 0.062 0.000 0.886 21 E CB -0.618 29.113 29.700 0.053 0.000 0.944 21 E HN -0.229 8.174 8.360 0.071 0.000 0.492 22 R N -0.615 119.914 120.500 0.048 0.000 2.293 22 R HA -0.144 4.215 4.340 0.033 0.000 0.219 22 R C 0.609 176.934 176.300 0.043 0.000 1.091 22 R CA 0.283 56.408 56.100 0.042 0.000 1.004 22 R CB -0.233 30.092 30.300 0.041 0.000 0.865 22 R HN 0.366 8.478 8.270 0.055 0.190 0.469 23 G N -0.045 108.769 108.800 0.023 0.000 3.273 23 G HA2 -0.277 3.541 3.960 -0.236 0.000 0.325 23 G HA3 -0.277 3.653 3.960 -0.049 0.000 0.325 23 G C -1.287 173.596 174.900 -0.029 0.000 0.960 23 G CA -0.067 44.985 45.100 -0.080 0.000 0.808 23 G HN -0.455 7.792 8.290 0.042 0.068 0.387 24 F N 2.920 122.795 119.950 -0.125 0.000 2.467 24 F HA 0.409 4.803 4.527 -0.222 0.000 0.336 24 F C -1.414 174.334 175.800 -0.088 0.000 1.123 24 F CA -2.334 55.553 58.000 -0.189 0.000 0.964 24 F CB 0.657 39.499 39.000 -0.263 0.000 1.136 24 F HN -0.414 7.321 8.300 -0.941 0.000 0.447 25 F N 1.749 121.746 119.950 0.078 0.000 2.421 25 F HA 0.376 4.913 4.527 0.018 0.000 0.337 25 F C -0.821 175.135 175.800 0.260 0.000 1.105 25 F CA -1.507 56.543 58.000 0.082 0.000 1.049 25 F CB 0.986 39.992 39.000 0.010 0.000 1.139 25 F HN 0.117 7.998 8.300 -0.697 0.000 0.479 26 Y N 2.480 122.895 120.300 0.191 0.000 2.517 26 Y HA 0.147 4.765 4.550 0.113 0.000 0.330 26 Y C -1.215 174.782 175.900 0.162 0.000 0.917 26 Y CA -2.901 55.290 58.100 0.151 0.000 1.131 26 Y CB -0.803 37.742 38.460 0.143 0.000 1.175 26 Y HN 0.099 8.729 8.280 0.584 0.000 0.620 27 T N 1.538 116.019 114.554 -0.122 0.000 2.752 27 T HA -0.278 3.877 4.350 -0.326 0.000 0.356 27 T C -0.123 174.395 174.700 -0.303 0.000 1.067 27 T CA 1.128 63.084 62.100 -0.239 0.000 1.124 27 T CB 0.882 69.719 68.868 -0.051 0.000 1.058 27 T HN -0.327 8.038 8.240 0.208 0.000 0.532 28 K N 3.900 124.152 120.400 -0.247 0.000 2.168 28 K HA 0.066 4.289 4.320 -0.162 0.000 0.258 28 K C -1.361 175.202 176.600 -0.061 0.000 1.010 28 K CA -1.438 54.760 56.287 -0.148 0.000 0.929 28 K CB -0.159 32.280 32.500 -0.102 0.000 0.998 28 K HN 0.096 8.215 8.250 -0.218 0.000 0.479 29 P HA 0.155 4.578 4.420 0.004 0.000 0.277 29 P C -1.197 176.101 177.300 -0.003 0.000 1.271 29 P CA -0.414 62.685 63.100 -0.000 0.000 0.795 29 P CB 0.355 32.065 31.700 0.017 0.000 1.101 30 T N 0.000 114.555 114.554 0.002 0.000 3.816 30 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 30 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 30 T CB 0.000 68.869 68.868 0.002 0.000 0.612 30 T HN 0.000 8.244 8.240 0.006 0.000 0.658