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 1ioh_11_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 4.315 4.350 -0.058 0.000 0.291 1 E C 0.000 176.566 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 2 V N -0.067 119.820 119.914 -0.045 0.000 2.332 2 V HA -0.240 3.860 4.120 -0.034 0.000 0.248 2 V C 0.351 176.414 176.094 -0.052 0.000 1.055 2 V CA 2.321 64.597 62.300 -0.040 0.000 1.038 2 V CB -0.353 31.451 31.823 -0.032 0.000 0.651 2 V HN -0.151 8.015 8.190 -0.040 0.000 0.450 3 N N 1.142 119.802 118.700 -0.067 0.000 3.228 3 N HA 0.115 4.814 4.740 -0.068 0.000 0.289 3 N C -1.254 174.168 175.510 -0.146 0.000 1.419 3 N CA -0.158 52.843 53.050 -0.082 0.000 1.088 3 N CB -0.226 38.222 38.487 -0.064 0.000 1.357 3 N HN -0.070 8.266 8.380 -0.066 0.004 0.504 4 Q N -0.157 119.546 119.800 -0.162 0.000 2.180 4 Q HA 0.123 4.181 4.340 -0.470 0.000 0.241 4 Q C -0.796 175.038 176.000 -0.277 0.000 0.970 4 Q CA -0.990 54.632 55.803 -0.303 0.000 0.919 4 Q CB 1.687 30.313 28.738 -0.186 0.000 1.222 4 Q HN 0.105 8.261 8.270 -0.110 0.047 0.482 5 H N 0.811 119.879 119.070 -0.004 0.000 2.972 5 H HA -0.083 4.467 4.556 -0.011 0.000 0.343 5 H C -0.567 174.759 175.328 -0.005 0.000 1.054 5 H CA 0.420 56.464 56.048 -0.005 0.000 1.412 5 H CB 0.341 30.104 29.762 0.000 0.000 1.385 5 H HN 0.256 7.851 8.280 -1.141 0.000 0.600 6 L N 4.587 125.869 121.223 0.098 0.000 2.397 6 L HA 0.056 4.421 4.340 0.041 0.000 0.263 6 L C -1.165 175.742 176.870 0.062 0.000 1.136 6 L CA -0.420 54.449 54.840 0.047 0.000 1.019 6 L CB -1.252 40.807 42.059 -0.001 0.000 1.352 6 L HN 0.183 8.474 8.230 0.101 0.000 0.420 7 C N 2.843 122.193 119.300 0.085 0.000 2.482 7 C HA 0.187 4.711 4.460 0.108 0.000 0.317 7 C C -0.211 174.832 174.990 0.089 0.000 1.197 7 C CA -0.651 58.423 59.018 0.094 0.000 1.432 7 C CB 1.018 28.809 27.740 0.086 0.000 2.062 7 C HN -0.304 8.134 8.230 0.089 -0.154 0.471 8 G N 9.300 118.163 108.800 0.104 0.000 2.797 8 G HA2 -0.172 3.833 3.960 0.075 0.000 0.192 8 G HA3 -0.172 3.827 3.960 0.064 0.000 0.192 8 G C 0.049 174.999 174.900 0.083 0.000 1.101 8 G CA 0.016 45.165 45.100 0.080 0.000 0.930 8 G HN 0.768 9.143 8.290 0.141 0.000 0.512 9 S N -1.304 114.466 115.700 0.117 0.000 1.537 9 S HA -0.514 4.044 4.470 0.147 0.000 0.241 9 S C 0.424 175.089 174.600 0.108 0.000 0.763 9 S CA 3.128 61.398 58.200 0.116 0.000 1.304 9 S CB -0.674 62.570 63.200 0.074 0.000 1.584 9 S HN 0.275 8.678 8.310 0.154 0.000 0.514 10 E N 0.368 120.614 120.200 0.075 0.000 2.284 10 E HA -0.363 4.221 4.350 0.039 -0.211 0.200 10 E C 1.232 177.851 176.600 0.032 0.000 1.008 10 E CA 2.452 58.880 56.400 0.046 0.000 0.829 10 E CB -0.543 29.178 29.700 0.034 0.000 0.744 10 E HN -0.196 8.104 8.360 0.071 0.102 0.491 11 L N -1.508 119.748 121.223 0.055 0.000 2.127 11 L HA -0.013 4.277 4.340 -0.084 0.000 0.203 11 L C 1.817 178.666 176.870 -0.036 0.000 1.080 11 L CA 1.980 56.799 54.840 -0.034 0.000 0.768 11 L CB -0.859 41.157 42.059 -0.073 0.000 0.924 11 L HN -0.597 7.644 8.230 0.104 0.051 0.444 12 V N 0.452 120.470 119.914 0.172 0.000 2.307 12 V HA -0.456 3.820 4.120 0.259 0.000 0.245 12 V C 0.903 177.087 176.094 0.149 0.000 1.045 12 V CA 4.106 66.573 62.300 0.278 0.000 1.024 12 V CB 0.216 32.296 31.823 0.429 0.000 0.651 12 V HN -0.188 8.062 8.190 0.248 0.089 0.449 13 E N -0.934 119.335 120.200 0.115 0.000 2.171 13 E HA -0.297 4.368 4.350 0.115 -0.246 0.197 13 E C 1.032 177.640 176.600 0.013 0.000 0.997 13 E CA 2.702 59.149 56.400 0.078 0.000 0.810 13 E CB -0.730 29.003 29.700 0.055 0.000 0.738 13 E HN -0.168 8.263 8.360 0.119 0.000 0.467 14 A N -3.380 119.413 122.820 -0.044 0.000 2.081 14 A HA 0.008 4.291 4.320 -0.063 0.000 0.214 14 A C 1.486 178.947 177.584 -0.204 0.000 1.158 14 A CA 1.398 53.378 52.037 -0.095 0.000 0.724 14 A CB 0.173 19.117 19.000 -0.093 0.000 0.826 14 A HN -0.563 7.450 8.150 -0.035 0.116 0.463 15 L N -1.595 119.417 121.223 -0.351 0.000 2.201 15 L HA -0.326 3.656 4.340 -0.596 0.000 0.212 15 L C 1.636 178.007 176.870 -0.832 0.000 1.105 15 L CA 2.629 56.994 54.840 -0.792 0.000 0.775 15 L CB 0.145 41.397 42.059 -1.345 0.000 0.913 15 L HN -0.146 7.770 8.230 -0.256 0.160 0.440 16 E N -1.824 118.191 120.200 -0.308 0.000 2.435 16 E HA -0.152 4.446 4.350 0.414 0.000 0.195 16 E C 1.906 178.540 176.600 0.057 0.000 1.029 16 E CA 1.900 58.412 56.400 0.187 0.000 0.865 16 E CB -0.451 29.484 29.700 0.392 0.000 0.833 16 E HN -0.133 8.109 8.360 -0.162 0.020 0.510 17 L N -0.864 120.340 121.223 -0.031 0.000 2.341 17 L HA -0.164 4.183 4.340 0.011 0.000 0.214 17 L C 0.902 177.754 176.870 -0.029 0.000 1.115 17 L CA 2.280 57.110 54.840 -0.017 0.000 0.820 17 L CB 0.192 42.233 42.059 -0.031 0.000 0.944 17 L HN -0.680 7.306 8.230 -0.091 0.190 0.452 18 V N -4.355 115.519 119.914 -0.068 0.000 3.125 18 V HA -0.037 4.063 4.120 -0.034 0.000 0.249 18 V C 0.471 176.555 176.094 -0.017 0.000 1.113 18 V CA 1.437 63.704 62.300 -0.054 0.000 1.106 18 V CB 0.082 31.849 31.823 -0.092 0.000 0.768 18 V HN -0.660 7.425 8.190 -0.122 0.032 0.468 19 C N 0.321 119.623 119.300 0.003 0.000 2.631 19 C HA -0.118 4.387 4.460 0.075 0.000 0.283 19 C C 0.564 175.616 174.990 0.104 0.000 1.295 19 C CA 1.242 60.318 59.018 0.097 0.000 1.697 19 C CB 0.267 28.165 27.740 0.264 0.000 2.128 19 C HN -0.352 7.852 8.230 -0.044 0.000 0.503 20 G N -0.659 108.216 108.800 0.126 0.000 2.358 20 G HA2 -0.149 3.856 3.960 0.076 0.000 0.198 20 G HA3 -0.149 3.854 3.960 0.072 0.000 0.198 20 G C -0.635 174.328 174.900 0.105 0.000 1.220 20 G CA -0.136 45.020 45.100 0.093 0.000 1.187 20 G HN -0.619 7.769 8.290 0.164 0.000 0.544 21 E N 1.968 122.210 120.200 0.069 0.000 2.359 21 E HA -0.002 4.380 4.350 0.053 0.000 0.187 21 E C 0.424 177.050 176.600 0.043 0.000 1.081 21 E CA 0.473 56.903 56.400 0.051 0.000 0.929 21 E CB -0.441 29.278 29.700 0.033 0.000 1.086 21 E HN 0.399 8.793 8.360 0.057 0.000 0.462 22 R N -2.161 118.379 120.500 0.067 0.000 2.105 22 R HA 0.093 4.454 4.340 0.036 0.000 0.214 22 R C -0.180 176.141 176.300 0.035 0.000 1.091 22 R CA 0.600 56.733 56.100 0.056 0.000 1.007 22 R CB 0.719 31.066 30.300 0.078 0.000 0.912 22 R HN -0.077 8.139 8.270 0.095 0.111 0.450 23 G N -2.079 106.760 108.800 0.064 0.000 2.629 23 G HA2 -0.266 3.493 3.960 -0.334 0.000 0.686 23 G HA3 -0.266 3.584 3.960 -0.183 0.000 0.686 23 G C -1.634 173.277 174.900 0.019 0.000 1.232 23 G CA -0.707 44.313 45.100 -0.132 0.000 0.803 23 G HN -0.238 8.147 8.290 0.158 0.000 0.638 24 F N -2.907 117.085 119.950 0.070 0.000 2.706 24 F HA 0.301 4.914 4.527 0.144 0.000 0.328 24 F C -1.299 174.592 175.800 0.152 0.000 1.123 24 F CA -2.650 55.426 58.000 0.127 0.000 0.978 24 F CB 1.177 40.250 39.000 0.121 0.000 1.404 24 F HN -0.311 7.129 8.300 -1.434 0.000 0.497 25 F N 2.462 122.591 119.950 0.299 0.000 2.560 25 F HA 0.121 4.700 4.527 0.087 0.000 0.338 25 F C -1.559 174.437 175.800 0.326 0.000 1.201 25 F CA -0.799 57.316 58.000 0.192 0.000 1.291 25 F CB -0.074 39.009 39.000 0.137 0.000 1.627 25 F HN 0.204 8.871 8.300 0.612 0.000 0.588 26 Y N 2.967 123.386 120.300 0.198 0.000 2.517 26 Y HA 0.004 4.658 4.550 0.172 0.000 0.328 26 Y C -2.636 173.336 175.900 0.120 0.000 1.130 26 Y CA -0.205 58.032 58.100 0.229 0.000 1.280 26 Y CB 1.313 39.988 38.460 0.357 0.000 1.101 26 Y HN -0.525 7.823 8.280 0.191 0.046 0.610 27 E N 2.751 122.767 120.200 -0.305 0.000 2.593 27 E HA 0.210 4.353 4.350 -0.344 0.000 0.362 27 E C -2.341 174.098 176.600 -0.267 0.000 0.962 27 E CA -1.987 54.236 56.400 -0.295 0.000 0.760 27 E CB -0.654 28.915 29.700 -0.218 0.000 1.521 27 E HN -0.311 7.879 8.360 -0.283 0.000 0.384 28 P HA -0.123 4.204 4.420 -0.155 0.000 0.220 28 P C -0.797 176.424 177.300 -0.133 0.000 1.148 28 P CA 1.106 64.103 63.100 -0.171 0.000 0.803 28 P CB 0.072 31.684 31.700 -0.147 0.000 0.782 29 K N 0.000 120.322 120.400 -0.131 0.000 0.000 29 K HA 0.000 4.270 4.320 -0.084 0.000 0.000 29 K CA 0.000 56.228 56.287 -0.099 0.000 0.000 29 K CB 0.000 32.454 32.500 -0.077 0.000 0.000 29 K HN 0.000 8.126 8.250 -0.148 0.035 0.000