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 1iog_15_B DATA FIRST_RESID 1 DATA SEQUENCE EVNQHLCGSE LVEALELVCG ERGFFYEPK 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 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 1 E C 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 V N 3.978 123.872 119.914 -0.033 0.000 2.881 2 V HA 0.098 4.210 4.120 -0.013 0.000 0.275 2 V C -1.330 174.749 176.094 -0.025 0.000 1.518 2 V CA 0.460 62.746 62.300 -0.023 0.000 0.936 2 V CB 1.322 33.132 31.823 -0.021 0.000 1.165 2 V HN -0.003 8.159 8.190 -0.046 0.000 0.447 3 N N 3.080 121.780 118.700 0.000 0.000 2.726 3 N HA -0.382 4.384 4.740 0.042 0.000 0.253 3 N C -0.732 174.808 175.510 0.049 0.000 1.059 3 N CA 0.645 53.715 53.050 0.033 0.000 0.701 3 N CB -0.697 37.815 38.487 0.042 0.000 0.899 3 N HN 0.317 8.699 8.380 0.003 0.000 0.548 4 Q N -1.693 118.129 119.800 0.038 0.000 2.450 4 Q HA -0.221 4.115 4.340 -0.008 0.000 0.294 4 Q C 0.145 176.258 176.000 0.189 0.000 1.129 4 Q CA 1.340 57.172 55.803 0.048 0.000 0.970 4 Q CB 0.677 29.438 28.738 0.037 0.000 1.294 4 Q HN -0.159 8.126 8.270 0.025 0.000 0.453 5 H N -0.144 118.921 119.070 -0.008 0.000 3.065 5 H HA 0.107 4.656 4.556 -0.011 0.000 0.279 5 H C -0.946 174.377 175.328 -0.009 0.000 1.594 5 H CA -0.819 55.223 56.048 -0.008 0.000 1.547 5 H CB 1.729 31.488 29.762 -0.006 0.000 1.771 5 H HN -0.106 8.257 8.280 0.137 0.000 0.871 6 L N -0.416 120.856 121.223 0.081 0.000 2.475 6 L HA 0.293 4.660 4.340 0.046 0.000 0.253 6 L C -1.498 175.386 176.870 0.023 0.000 1.483 6 L CA -0.035 54.823 54.840 0.030 0.000 0.869 6 L CB 0.264 42.315 42.059 -0.013 0.000 1.086 6 L HN -0.078 8.163 8.230 0.019 0.000 0.514 7 C N 3.724 123.054 119.300 0.049 0.000 2.547 7 C HA 0.281 4.756 4.460 0.024 0.000 0.327 7 C C -0.329 174.681 174.990 0.034 0.000 1.076 7 C CA -0.523 58.517 59.018 0.037 0.000 1.390 7 C CB -0.465 27.304 27.740 0.048 0.000 1.918 7 C HN 0.081 8.354 8.230 0.070 0.000 0.438 8 G N 7.185 116.001 108.800 0.025 0.000 2.798 8 G HA2 -0.145 3.821 3.960 0.009 0.000 0.167 8 G HA3 -0.145 3.825 3.960 0.016 0.000 0.167 8 G C -0.486 174.420 174.900 0.010 0.000 1.082 8 G CA -0.108 45.001 45.100 0.015 0.000 0.905 8 G HN 0.327 8.633 8.290 0.026 0.000 0.514 9 S N -2.391 113.314 115.700 0.008 0.000 3.490 9 S HA -0.400 4.056 4.470 -0.023 0.000 0.301 9 S C 0.235 174.846 174.600 0.019 0.000 1.233 9 S CA 1.237 59.433 58.200 -0.005 0.000 0.914 9 S CB 0.163 63.349 63.200 -0.023 0.000 1.047 9 S HN 0.040 8.357 8.310 0.013 0.000 0.602 10 E N -2.854 117.366 120.200 0.034 0.000 2.481 10 E HA 0.027 4.395 4.350 0.031 0.000 0.198 10 E C 0.986 177.609 176.600 0.040 0.000 1.027 10 E CA 0.634 57.055 56.400 0.036 0.000 0.900 10 E CB 0.245 29.968 29.700 0.039 0.000 0.993 10 E HN 0.134 8.474 8.360 0.035 0.042 0.482 11 L N -0.094 121.167 121.223 0.064 0.000 2.341 11 L HA -0.022 4.316 4.340 -0.003 0.000 0.214 11 L C 0.968 177.879 176.870 0.068 0.000 1.115 11 L CA 2.213 57.083 54.840 0.050 0.000 0.820 11 L CB -0.216 41.890 42.059 0.078 0.000 0.944 11 L HN 0.047 8.271 8.230 0.080 0.054 0.452 12 V N -0.609 119.415 119.914 0.182 0.000 2.343 12 V HA -0.479 3.874 4.120 0.388 0.000 0.247 12 V C 1.726 177.821 176.094 0.002 0.000 1.051 12 V CA 3.573 66.007 62.300 0.223 0.000 1.036 12 V CB -0.481 31.467 31.823 0.208 0.000 0.654 12 V HN -0.253 8.001 8.190 0.157 0.030 0.451 13 E N -0.770 119.438 120.200 0.013 0.000 2.085 13 E HA -0.379 3.984 4.350 0.022 0.000 0.194 13 E C 1.643 178.189 176.600 -0.091 0.000 0.994 13 E CA 3.198 59.591 56.400 -0.012 0.000 0.801 13 E CB -0.317 29.388 29.700 0.007 0.000 0.743 13 E HN 0.125 8.503 8.360 0.038 0.004 0.453 14 A N -1.358 121.396 122.820 -0.109 0.000 1.940 14 A HA -0.206 4.053 4.320 -0.101 0.000 0.219 14 A C 2.742 180.159 177.584 -0.278 0.000 1.176 14 A CA 2.692 54.642 52.037 -0.145 0.000 0.631 14 A CB -0.586 18.342 19.000 -0.121 0.000 0.814 14 A HN -0.549 7.483 8.150 -0.071 0.075 0.446 15 L N -3.715 117.212 121.223 -0.494 0.000 2.275 15 L HA -0.328 3.618 4.340 -0.657 0.000 0.215 15 L C 1.439 177.675 176.870 -1.058 0.000 1.119 15 L CA 2.467 56.712 54.840 -0.991 0.000 0.790 15 L CB -0.328 40.701 42.059 -1.716 0.000 0.919 15 L HN -0.273 7.610 8.230 -0.410 0.101 0.443 16 E N -2.220 117.651 120.200 -0.549 0.000 2.204 16 E HA -0.304 4.292 4.350 0.411 0.000 0.195 16 E C 2.048 178.658 176.600 0.016 0.000 0.990 16 E CA 2.628 59.031 56.400 0.005 0.000 0.821 16 E CB -0.263 29.495 29.700 0.097 0.000 0.750 16 E HN -0.516 7.422 8.360 -0.424 0.168 0.477 17 L N -3.123 118.056 121.223 -0.073 0.000 2.341 17 L HA -0.103 4.242 4.340 0.009 0.000 0.214 17 L C 0.966 177.826 176.870 -0.017 0.000 1.115 17 L CA 0.727 55.550 54.840 -0.027 0.000 0.820 17 L CB -0.751 41.282 42.059 -0.043 0.000 0.944 17 L HN -0.614 7.378 8.230 -0.151 0.147 0.452 18 V N -0.334 119.545 119.914 -0.059 0.000 2.231 18 V HA -0.329 3.780 4.120 -0.018 0.000 0.239 18 V C 1.214 177.352 176.094 0.074 0.000 1.035 18 V CA 2.866 65.162 62.300 -0.008 0.000 0.989 18 V CB -0.356 31.445 31.823 -0.038 0.000 0.636 18 V HN -0.537 7.381 8.190 -0.159 0.176 0.457 19 C N -2.210 117.189 119.300 0.166 0.000 2.611 19 C HA -0.060 4.461 4.460 0.102 0.000 0.283 19 C C 1.000 176.074 174.990 0.141 0.000 1.340 19 C CA 0.875 59.984 59.018 0.151 0.000 1.716 19 C CB 0.165 28.013 27.740 0.179 0.000 2.134 19 C HN -0.013 8.373 8.230 0.260 0.000 0.526 20 G N -0.693 108.233 108.800 0.210 0.000 4.655 20 G HA2 -0.496 3.650 3.960 0.205 0.000 0.220 20 G HA3 -0.496 3.532 3.960 0.113 0.000 0.220 20 G C 0.942 175.904 174.900 0.102 0.000 1.403 20 G CA 1.624 46.819 45.100 0.157 0.000 0.931 20 G HN 0.160 8.658 8.290 0.347 0.000 0.654 21 E N 2.098 122.342 120.200 0.073 0.000 1.996 21 E HA -0.174 4.199 4.350 0.039 0.000 0.197 21 E C 1.735 178.354 176.600 0.033 0.000 1.002 21 E CA 1.707 58.134 56.400 0.045 0.000 0.840 21 E CB -0.072 29.650 29.700 0.036 0.000 0.786 21 E HN -0.189 8.162 8.360 0.073 0.052 0.469 22 R N -1.728 118.792 120.500 0.033 0.000 2.189 22 R HA -0.096 4.245 4.340 0.003 0.000 0.223 22 R C -0.345 175.948 176.300 -0.011 0.000 1.092 22 R CA 0.229 56.337 56.100 0.013 0.000 0.989 22 R CB 0.534 30.846 30.300 0.020 0.000 0.876 22 R HN 0.255 8.551 8.270 0.042 0.000 0.457 23 G N -3.800 105.011 108.800 0.019 0.000 2.566 23 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.599 23 G HA3 -0.369 3.449 3.960 -0.237 0.000 0.599 23 G C -1.927 172.983 174.900 0.017 0.000 1.292 23 G CA -0.702 44.348 45.100 -0.083 0.000 0.922 23 G HN -0.406 7.894 8.290 0.070 0.032 0.514 24 F N -2.515 117.479 119.950 0.074 0.000 2.746 24 F HA 0.413 5.003 4.527 0.105 0.000 0.378 24 F C -1.270 174.623 175.800 0.156 0.000 1.165 24 F CA -2.696 55.361 58.000 0.096 0.000 1.089 24 F CB 1.485 40.511 39.000 0.043 0.000 1.439 24 F HN -0.453 6.927 8.300 -1.533 0.000 0.516 25 F N 0.744 120.832 119.950 0.231 0.000 2.382 25 F HA 0.345 4.907 4.527 0.058 0.000 0.361 25 F C -1.969 173.958 175.800 0.212 0.000 1.109 25 F CA -1.043 57.035 58.000 0.130 0.000 1.031 25 F CB 0.763 39.806 39.000 0.072 0.000 1.234 25 F HN -0.172 8.478 8.300 0.584 0.000 0.445 26 Y N 7.876 127.988 120.300 -0.313 0.000 2.595 26 Y HA 0.116 4.365 4.550 -0.502 0.000 0.336 26 Y C -0.969 174.672 175.900 -0.431 0.000 0.996 26 Y CA -0.822 57.058 58.100 -0.367 0.000 1.260 26 Y CB 0.167 38.621 38.460 -0.010 0.000 1.108 26 Y HN 0.305 8.627 8.280 0.071 0.000 0.509 27 E N 6.295 126.233 120.200 -0.435 0.000 2.738 27 E HA 0.217 4.607 4.350 0.067 0.000 0.347 27 E C -2.639 173.952 176.600 -0.014 0.000 1.077 27 E CA -2.241 54.117 56.400 -0.070 0.000 0.755 27 E CB 1.270 31.051 29.700 0.135 0.000 1.576 27 E HN 0.117 7.860 8.360 -1.029 0.000 0.379 28 P HA 0.013 4.451 4.420 0.030 0.000 0.257 28 P C -0.192 177.159 177.300 0.084 0.000 1.227 28 P CA -0.253 62.886 63.100 0.064 0.000 0.981 28 P CB -0.402 31.353 31.700 0.093 0.000 1.044 29 K N 0.000 120.468 120.400 0.113 0.000 0.000 29 K HA 0.000 4.388 4.320 0.114 0.000 0.000 29 K CA 0.000 56.349 56.287 0.103 0.000 0.000 29 K CB 0.000 32.562 32.500 0.104 0.000 0.000 29 K HN 0.000 8.333 8.250 0.139 0.000 0.000