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 1mso_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 4.518 4.527 -0.015 0.000 0.279 1 F C 0.000 175.787 175.800 -0.022 0.000 0.967 1 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 1 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 2 V N -0.694 119.205 119.914 -0.025 0.000 2.769 2 V HA 0.429 4.528 4.120 -0.036 0.000 0.312 2 V C -1.270 174.796 176.094 -0.046 0.000 1.058 2 V CA -0.576 61.704 62.300 -0.034 0.000 0.952 2 V CB 1.815 33.620 31.823 -0.030 0.000 1.019 2 V HN -0.051 8.126 8.190 -0.022 0.000 0.445 3 N N 3.092 121.753 118.700 -0.066 0.000 2.445 3 N HA 0.095 4.794 4.740 -0.068 0.000 0.264 3 N C -1.038 174.397 175.510 -0.124 0.000 1.227 3 N CA -0.213 52.785 53.050 -0.086 0.000 0.963 3 N CB 0.771 39.202 38.487 -0.094 0.000 1.188 3 N HN 0.124 8.464 8.380 -0.066 0.000 0.491 4 Q N 0.376 120.105 119.800 -0.119 0.000 2.194 4 Q HA 0.228 4.500 4.340 -0.114 0.000 0.245 4 Q C -0.645 175.232 176.000 -0.205 0.000 0.993 4 Q CA -0.671 55.060 55.803 -0.120 0.000 0.930 4 Q CB 1.035 29.750 28.738 -0.039 0.000 1.238 4 Q HN 0.192 8.406 8.270 -0.093 0.000 0.486 5 H N 0.079 119.134 119.070 -0.024 0.000 2.487 5 H HA 0.281 4.832 4.556 -0.008 0.000 0.333 5 H C -0.492 174.824 175.328 -0.020 0.000 1.114 5 H CA -0.223 55.816 56.048 -0.015 0.000 1.310 5 H CB 0.815 30.572 29.762 -0.009 0.000 1.462 5 H HN 0.158 8.503 8.280 0.109 0.000 0.516 6 L N 3.361 124.640 121.223 0.093 0.000 2.372 6 L HA 0.250 4.630 4.340 0.067 0.000 0.274 6 L C -1.270 175.657 176.870 0.095 0.000 0.988 6 L CA -0.698 54.182 54.840 0.067 0.000 0.833 6 L CB 0.974 43.044 42.059 0.019 0.000 1.236 6 L HN 0.130 8.412 8.230 0.086 0.000 0.410 7 C N 2.100 121.476 119.300 0.126 0.000 2.634 7 C HA 0.335 4.860 4.460 0.107 0.000 0.313 7 C C 0.136 175.183 174.990 0.094 0.000 1.198 7 C CA -1.121 57.968 59.018 0.117 0.000 1.605 7 C CB 3.002 30.812 27.740 0.116 0.000 2.196 7 C HN 0.625 8.948 8.230 0.155 0.000 0.486 8 G N 2.517 111.345 108.800 0.047 0.000 2.611 8 G HA2 -0.459 3.505 3.960 0.007 0.000 0.301 8 G HA3 -0.459 3.494 3.960 -0.012 0.000 0.301 8 G C 0.193 174.989 174.900 -0.174 0.000 1.233 8 G CA 1.442 46.523 45.100 -0.033 0.000 0.993 8 G HN 0.303 8.648 8.290 0.091 0.000 0.553 9 S N 3.132 118.693 115.700 -0.231 0.000 2.419 9 S HA -0.285 4.027 4.470 -0.265 0.000 0.233 9 S C 2.171 176.589 174.600 -0.303 0.000 1.016 9 S CA 2.803 60.825 58.200 -0.298 0.000 0.974 9 S CB -0.135 62.878 63.200 -0.312 0.000 0.786 9 S HN 0.263 8.449 8.310 -0.206 0.000 0.492 10 H N 1.957 120.977 119.070 -0.083 0.000 2.423 10 H HA -0.127 4.389 4.556 -0.066 0.000 0.297 10 H C 2.189 177.456 175.328 -0.101 0.000 1.075 10 H CA 2.895 58.900 56.048 -0.072 0.000 1.342 10 H CB -0.261 29.478 29.762 -0.040 0.000 1.395 10 H HN -0.354 7.680 8.280 -0.392 0.011 0.530 11 L N 0.283 121.491 121.223 -0.025 0.000 2.056 11 L HA -0.222 4.083 4.340 -0.058 0.000 0.207 11 L C 1.477 178.205 176.870 -0.236 0.000 1.078 11 L CA 2.588 57.366 54.840 -0.103 0.000 0.749 11 L CB -0.489 41.525 42.059 -0.075 0.000 0.901 11 L HN -0.662 7.348 8.230 -0.017 0.210 0.433 12 V N -0.329 119.387 119.914 -0.330 0.000 2.343 12 V HA -0.625 3.219 4.120 -0.460 0.000 0.247 12 V C 1.918 177.882 176.094 -0.216 0.000 1.051 12 V CA 4.951 67.043 62.300 -0.345 0.000 1.036 12 V CB -0.396 31.248 31.823 -0.299 0.000 0.654 12 V HN -0.263 7.715 8.190 -0.355 0.000 0.451 13 E N -0.943 119.181 120.200 -0.126 0.000 2.077 13 E HA -0.359 3.995 4.350 0.006 0.000 0.193 13 E C 2.248 178.838 176.600 -0.017 0.000 0.989 13 E CA 3.291 59.673 56.400 -0.030 0.000 0.800 13 E CB -0.462 29.234 29.700 -0.006 0.000 0.746 13 E HN -0.143 8.134 8.360 -0.139 0.000 0.452 14 A N -0.355 122.416 122.820 -0.081 0.000 1.930 14 A HA -0.198 4.093 4.320 -0.047 0.000 0.217 14 A C 2.256 179.725 177.584 -0.191 0.000 1.175 14 A CA 3.017 54.996 52.037 -0.096 0.000 0.627 14 A CB -0.742 18.207 19.000 -0.085 0.000 0.815 14 A HN -0.287 7.724 8.150 -0.089 0.085 0.443 15 L N -1.538 119.461 121.223 -0.373 0.000 2.046 15 L HA -0.398 3.663 4.340 -0.466 0.000 0.208 15 L C 2.038 178.565 176.870 -0.571 0.000 1.077 15 L CA 3.057 57.496 54.840 -0.668 0.000 0.747 15 L CB -0.339 40.912 42.059 -1.348 0.000 0.896 15 L HN -0.209 7.731 8.230 -0.358 0.075 0.432 16 Y N -0.028 119.989 120.300 -0.473 0.000 2.165 16 Y HA -0.437 4.259 4.550 0.243 0.000 0.286 16 Y C 1.832 177.719 175.900 -0.022 0.000 1.155 16 Y CA 3.672 61.760 58.100 -0.020 0.000 1.164 16 Y CB -0.062 38.448 38.460 0.083 0.000 0.978 16 Y HN 0.044 8.155 8.280 -0.283 0.000 0.513 17 L N -1.488 119.694 121.223 -0.067 0.000 2.017 17 L HA -0.282 3.950 4.340 -0.181 0.000 0.208 17 L C 1.577 178.354 176.870 -0.154 0.000 1.073 17 L CA 3.120 57.891 54.840 -0.115 0.000 0.745 17 L CB 0.146 42.197 42.059 -0.012 0.000 0.894 17 L HN -0.382 7.792 8.230 0.035 0.077 0.432 18 V N -6.584 113.247 119.914 -0.137 0.000 2.719 18 V HA -0.189 3.876 4.120 -0.092 0.000 0.252 18 V C 1.034 177.068 176.094 -0.101 0.000 1.065 18 V CA 2.429 64.663 62.300 -0.111 0.000 1.086 18 V CB -0.163 31.600 31.823 -0.101 0.000 0.700 18 V HN -0.124 7.978 8.190 -0.147 0.000 0.467 19 C N -1.860 117.376 119.300 -0.106 0.000 2.525 19 C HA 0.083 4.532 4.460 -0.019 0.000 0.291 19 C C 0.923 175.885 174.990 -0.047 0.000 1.351 19 C CA 1.413 60.414 59.018 -0.027 0.000 1.771 19 C CB 0.609 28.408 27.740 0.099 0.000 2.177 19 C HN 0.033 8.175 8.230 -0.147 0.000 0.510 20 G N -0.136 108.567 108.800 -0.163 0.000 2.672 20 G HA2 -0.494 3.192 3.960 -0.523 0.000 0.324 20 G HA3 -0.494 3.321 3.960 -0.241 0.000 0.324 20 G C 0.631 175.488 174.900 -0.070 0.000 1.286 20 G CA 2.236 47.184 45.100 -0.253 0.000 1.004 20 G HN 0.066 8.111 8.290 -0.229 0.108 0.548 21 E N 3.985 124.153 120.200 -0.053 0.000 2.273 21 E HA -0.338 4.016 4.350 0.005 0.000 0.198 21 E C 1.325 177.933 176.600 0.013 0.000 1.002 21 E CA 1.984 58.380 56.400 -0.007 0.000 0.828 21 E CB -1.053 28.641 29.700 -0.009 0.000 0.747 21 E HN 0.444 8.755 8.360 -0.081 0.000 0.491 22 R N -1.114 119.399 120.500 0.021 0.000 2.189 22 R HA -0.168 4.192 4.340 0.034 0.000 0.218 22 R C 0.758 177.097 176.300 0.065 0.000 1.074 22 R CA 0.489 56.614 56.100 0.042 0.000 0.991 22 R CB 0.427 30.756 30.300 0.047 0.000 0.883 22 R HN -0.427 7.804 8.270 0.005 0.042 0.457 23 G N -0.752 108.097 108.800 0.081 0.000 2.829 23 G HA2 -0.277 3.686 3.960 0.004 0.000 0.628 23 G HA3 -0.277 3.695 3.960 0.019 0.000 0.628 23 G C -2.327 172.686 174.900 0.188 0.000 1.412 23 G CA -0.288 44.848 45.100 0.061 0.000 0.864 23 G HN -0.298 7.873 8.290 0.083 0.169 0.544 24 F N -4.253 115.743 119.950 0.077 0.000 2.773 24 F HA 0.344 4.901 4.527 0.049 0.000 0.314 24 F C -1.957 173.928 175.800 0.141 0.000 1.160 24 F CA -1.235 56.790 58.000 0.041 0.000 0.920 24 F CB 1.229 40.194 39.000 -0.058 0.000 1.323 24 F HN -0.369 7.758 8.300 -0.289 0.000 0.457 25 F N -1.004 119.170 119.950 0.372 0.000 2.520 25 F HA 0.354 4.973 4.527 0.155 0.000 0.322 25 F C -1.806 174.267 175.800 0.455 0.000 1.103 25 F CA -1.760 56.405 58.000 0.276 0.000 0.926 25 F CB 2.123 41.200 39.000 0.129 0.000 1.154 25 F HN -0.223 7.984 8.300 -0.155 0.000 0.453 26 Y N 4.139 124.647 120.300 0.347 0.000 2.464 26 Y HA 0.191 4.816 4.550 0.126 0.000 0.326 26 Y C -1.208 174.825 175.900 0.222 0.000 0.969 26 Y CA -0.970 57.270 58.100 0.234 0.000 1.270 26 Y CB 0.439 39.055 38.460 0.259 0.000 1.103 26 Y HN 0.241 8.821 8.280 0.500 0.000 0.491 27 T N 10.022 124.495 114.554 -0.135 0.000 3.327 27 T HA 0.463 4.692 4.350 -0.201 0.000 0.373 27 T C -1.283 173.260 174.700 -0.263 0.000 1.589 27 T CA -3.551 58.460 62.100 -0.149 0.000 1.497 27 T CB -0.030 68.895 68.868 0.095 0.000 1.032 27 T HN 0.163 8.376 8.240 -0.044 0.000 0.640 28 P HA -0.051 4.222 4.420 -0.244 0.000 0.221 28 P C -0.205 177.021 177.300 -0.123 0.000 1.145 28 P CA 1.415 64.330 63.100 -0.308 0.000 0.795 28 P CB 0.360 31.861 31.700 -0.332 0.000 0.775 29 K N -3.697 116.643 120.400 -0.100 0.000 2.366 29 K HA -0.088 4.211 4.320 -0.034 0.000 0.198 29 K C 0.441 177.026 176.600 -0.025 0.000 1.044 29 K CA 0.444 56.703 56.287 -0.046 0.000 0.973 29 K CB -0.047 32.431 32.500 -0.036 0.000 0.767 29 K HN 0.128 8.224 8.250 -0.128 0.077 0.475 30 T N 0.000 114.541 114.554 -0.021 0.000 3.816 30 T HA 0.000 4.351 4.350 0.001 0.000 0.228 30 T CA 0.000 62.103 62.100 0.005 0.000 1.349 30 T CB 0.000 68.889 68.868 0.035 0.000 0.612 30 T HN 0.000 7.960 8.240 -0.038 0.257 0.658