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 1g7b_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.155 45.100 0.091 0.000 0.502 2 I N 0.338 120.799 120.570 -0.181 0.000 2.286 2 I HA -0.324 3.495 4.170 -0.584 0.000 0.248 2 I C 0.650 176.617 176.117 -0.250 0.000 1.115 2 I CA 2.205 63.176 61.300 -0.548 0.000 1.392 2 I CB 0.537 37.908 38.000 -1.048 0.000 1.065 2 I HN 0.377 8.495 8.210 -0.153 0.000 0.418 3 V N 1.038 120.861 119.914 -0.152 0.000 2.307 3 V HA -0.320 3.740 4.120 -0.100 0.000 0.245 3 V C 1.936 177.999 176.094 -0.051 0.000 1.045 3 V CA 4.093 66.339 62.300 -0.091 0.000 1.024 3 V CB -0.730 31.056 31.823 -0.062 0.000 0.651 3 V HN -0.246 7.861 8.190 -0.137 0.000 0.449 4 E N -1.473 118.710 120.200 -0.028 0.000 2.110 4 E HA -0.324 4.023 4.350 -0.005 0.000 0.193 4 E C 2.056 178.661 176.600 0.009 0.000 0.988 4 E CA 3.349 59.747 56.400 -0.003 0.000 0.804 4 E CB -0.569 29.139 29.700 0.013 0.000 0.745 4 E HN 0.161 8.503 8.360 -0.030 0.000 0.458 5 Q N -1.838 117.973 119.800 0.018 0.000 2.250 5 Q HA -0.027 4.341 4.340 0.046 0.000 0.200 5 Q C 2.285 178.301 176.000 0.027 0.000 0.941 5 Q CA 2.390 58.221 55.803 0.046 0.000 0.872 5 Q CB 0.982 29.791 28.738 0.119 0.000 0.965 5 Q HN -0.282 7.898 8.270 0.007 0.095 0.480 6 c N -2.334 116.257 118.600 -0.016 0.000 3.183 6 c HA 0.507 5.221 4.570 0.008 -0.139 0.285 6 c C 0.778 174.850 174.090 -0.030 0.000 1.313 6 c CA -0.479 55.838 56.329 -0.021 0.000 1.711 6 c CB -1.445 41.034 42.510 -0.052 0.000 2.135 6 c HN 0.196 8.297 8.230 -0.049 0.100 0.651 7 C N 0.733 120.014 119.300 -0.031 0.000 2.513 7 C HA 0.014 4.459 4.460 -0.025 0.000 0.292 7 C C 1.515 176.498 174.990 -0.012 0.000 1.359 7 C CA 2.357 61.359 59.018 -0.025 0.000 1.778 7 C CB -0.499 27.223 27.740 -0.030 0.000 2.180 7 C HN 0.210 8.421 8.230 -0.032 0.000 0.509 8 T N 1.007 115.557 114.554 -0.007 0.000 2.674 8 T HA -0.243 4.106 4.350 -0.001 0.000 0.265 8 T C -0.005 174.697 174.700 0.004 0.000 1.039 8 T CA 3.197 65.297 62.100 0.000 0.000 1.150 8 T CB 0.307 69.177 68.868 0.004 0.000 0.864 8 T HN 0.193 8.428 8.240 -0.008 0.000 0.427 9 S N -0.627 115.079 115.700 0.009 0.000 2.638 9 S HA 0.224 4.701 4.470 0.011 0.000 0.302 9 S C -1.733 172.876 174.600 0.015 0.000 1.096 9 S CA -0.747 57.461 58.200 0.014 0.000 0.953 9 S CB 2.585 65.797 63.200 0.021 0.000 1.107 9 S HN -0.568 7.748 8.310 0.010 0.000 0.503 10 I N 1.474 122.054 120.570 0.017 0.000 2.416 10 I HA -0.154 4.023 4.170 0.011 0.000 0.288 10 I C -0.015 176.120 176.117 0.031 0.000 1.051 10 I CA 0.148 61.459 61.300 0.018 0.000 1.375 10 I CB 0.177 38.188 38.000 0.017 0.000 1.407 10 I HN 0.069 8.289 8.210 0.017 0.000 0.516 11 c N 8.240 126.861 118.600 0.035 0.000 2.452 11 c HA 0.206 4.996 4.570 0.067 -0.180 0.379 11 c C 0.434 174.556 174.090 0.052 0.000 1.275 11 c CA -0.872 55.492 56.329 0.058 0.000 2.056 11 c CB -0.490 42.066 42.510 0.076 0.000 2.506 11 c HN 0.474 8.718 8.230 0.023 0.000 0.560 12 S N 4.319 120.063 115.700 0.074 0.000 2.617 12 S HA 0.076 4.574 4.470 0.047 0.000 0.259 12 S C 1.045 175.650 174.600 0.009 0.000 1.301 12 S CA -0.370 57.872 58.200 0.071 0.000 0.984 12 S CB 1.066 64.371 63.200 0.174 0.000 0.954 12 S HN 0.511 9.237 8.310 0.090 -0.362 0.572 13 L N -0.109 121.045 121.223 -0.116 0.000 2.043 13 L HA -0.327 3.925 4.340 -0.148 0.000 0.212 13 L C 1.585 178.294 176.870 -0.269 0.000 1.075 13 L CA 3.428 58.113 54.840 -0.258 0.000 0.752 13 L CB -0.688 41.084 42.059 -0.479 0.000 0.891 13 L HN 0.355 8.522 8.230 -0.105 0.000 0.432 14 Y N -3.578 116.734 120.300 0.021 0.000 2.242 14 Y HA -0.293 4.422 4.550 0.009 -0.160 0.291 14 Y C 2.772 178.681 175.900 0.015 0.000 1.137 14 Y CA 2.449 60.557 58.100 0.013 0.000 1.181 14 Y CB -0.935 37.529 38.460 0.007 0.000 0.989 14 Y HN -0.761 7.339 8.280 -0.283 0.011 0.527 15 Q N -1.855 118.040 119.800 0.159 0.000 2.119 15 Q HA -0.356 4.041 4.340 0.095 0.000 0.201 15 Q C 2.513 178.597 176.000 0.141 0.000 0.972 15 Q CA 2.954 58.831 55.803 0.122 0.000 0.847 15 Q CB 0.100 28.915 28.738 0.128 0.000 0.903 15 Q HN -0.538 7.745 8.270 0.170 0.089 0.433 16 L N -0.606 120.695 121.223 0.130 0.000 2.131 16 L HA -0.307 4.239 4.340 0.343 0.000 0.210 16 L C 2.275 179.238 176.870 0.154 0.000 1.092 16 L CA 2.810 57.762 54.840 0.186 0.000 0.759 16 L CB -0.307 41.799 42.059 0.078 0.000 0.903 16 L HN 0.319 8.523 8.230 0.081 0.074 0.435 17 E N -1.498 118.731 120.200 0.049 0.000 2.209 17 E HA -0.371 3.991 4.350 0.021 0.000 0.196 17 E C 2.612 179.194 176.600 -0.031 0.000 0.993 17 E CA 2.481 58.890 56.400 0.014 0.000 0.819 17 E CB -0.624 29.079 29.700 0.005 0.000 0.745 17 E HN -0.099 8.259 8.360 0.030 0.020 0.477 18 N N 0.134 118.763 118.700 -0.118 0.000 2.192 18 N HA -0.295 4.322 4.740 -0.204 0.000 0.188 18 N C 1.024 176.281 175.510 -0.421 0.000 1.013 18 N CA 2.328 55.186 53.050 -0.321 0.000 0.863 18 N CB -0.139 38.021 38.487 -0.545 0.000 0.990 18 N HN -0.543 7.770 8.380 -0.066 0.027 0.430 19 Y N -5.327 114.976 120.300 0.005 0.000 2.546 19 Y HA -0.085 4.467 4.550 0.003 0.000 0.287 19 Y C 0.115 176.015 175.900 -0.000 0.000 1.158 19 Y CA 0.545 58.646 58.100 0.002 0.000 1.307 19 Y CB -0.283 38.176 38.460 -0.000 0.000 1.036 19 Y HN -0.749 7.310 8.280 -0.118 0.150 0.532 20 C N 0.508 119.853 119.300 0.075 0.000 2.649 20 C HA -0.038 4.458 4.460 0.060 0.000 0.377 20 C C 0.378 175.383 174.990 0.025 0.000 1.321 20 C CA 0.167 59.213 59.018 0.048 0.000 2.368 20 C CB 0.340 28.094 27.740 0.025 0.000 2.597 20 C HN -0.318 7.633 8.230 0.040 0.303 0.678 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.749 4.740 0.015 0.000 0.220 21 N CA 0.000 53.058 53.050 0.014 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 8.395 8.380 0.026 0.000 0.667