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 1gcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSQGTFTSDY SKYLDSRRAQ DFVQWLMNT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.342 175.328 0.023 0.000 0.993 1 H CA 0.000 56.058 56.048 0.017 0.000 1.023 1 H CB 0.000 29.770 29.762 0.014 0.000 1.292 2 S N -0.653 115.132 115.700 0.141 0.000 2.451 2 S HA -0.446 4.026 4.470 0.003 0.000 0.272 2 S C 1.759 176.380 174.600 0.035 0.000 1.136 2 S CA 3.067 61.245 58.200 -0.037 0.000 1.209 2 S CB -0.620 62.416 63.200 -0.273 0.000 1.130 2 S HN 0.725 nan 8.310 nan 0.000 0.440 3 Q N 0.787 120.638 119.800 0.086 0.000 2.436 3 Q HA 0.161 4.503 4.340 0.003 0.000 0.209 3 Q C 1.003 177.113 176.000 0.184 0.000 0.965 3 Q CA 0.498 56.386 55.803 0.141 0.000 0.910 3 Q CB -0.880 27.955 28.738 0.161 0.000 0.980 3 Q HN 0.728 nan 8.270 nan 0.000 0.491 4 G N 0.989 109.926 108.800 0.227 0.000 2.882 4 G HA2 -0.278 3.683 3.960 0.003 0.000 0.229 4 G HA3 -0.278 3.683 3.960 0.003 0.000 0.229 4 G C 0.222 175.202 174.900 0.134 0.000 0.894 4 G CA 0.622 45.812 45.100 0.149 0.000 0.963 4 G HN 0.408 nan 8.290 nan 0.000 0.415 5 T N 1.579 116.195 114.554 0.103 0.000 4.456 5 T HA -0.013 4.339 4.350 0.003 0.000 0.241 5 T C 1.411 176.208 174.700 0.162 0.000 0.793 5 T CA 0.288 62.455 62.100 0.111 0.000 0.924 5 T CB -0.657 68.252 68.868 0.070 0.000 1.362 5 T HN 0.508 nan 8.240 nan 0.000 0.754 6 F N 2.287 122.262 119.950 0.041 0.000 2.186 6 F HA 0.038 4.567 4.527 0.003 0.000 0.299 6 F C 2.220 178.056 175.800 0.060 0.000 1.090 6 F CA 1.175 59.200 58.000 0.043 0.000 1.307 6 F CB -0.979 38.040 39.000 0.031 0.000 1.019 6 F HN 0.373 nan 8.300 nan 0.000 0.489 7 T N -0.445 114.324 114.554 0.359 0.000 2.721 7 T HA -0.196 4.156 4.350 0.003 0.000 0.268 7 T C 2.009 176.859 174.700 0.251 0.000 1.038 7 T CA 1.924 64.179 62.100 0.258 0.000 1.145 7 T CB -0.381 68.575 68.868 0.147 0.000 0.858 7 T HN 0.237 nan 8.240 nan 0.000 0.459 8 S N 0.594 116.407 115.700 0.188 0.000 2.593 8 S HA 0.026 4.498 4.470 0.003 0.000 0.217 8 S C 1.401 176.067 174.600 0.110 0.000 0.966 8 S CA 0.016 58.289 58.200 0.121 0.000 0.914 8 S CB -0.051 63.194 63.200 0.074 0.000 0.776 8 S HN 0.390 nan 8.310 nan 0.000 0.523 9 D N 0.910 121.405 120.400 0.159 0.000 2.091 9 D HA -0.053 4.589 4.640 0.003 0.000 0.199 9 D C 1.538 177.949 176.300 0.184 0.000 0.980 9 D CA 1.017 55.079 54.000 0.103 0.000 0.831 9 D CB -0.151 40.628 40.800 -0.035 0.000 0.987 9 D HN 0.506 nan 8.370 nan 0.000 0.460 10 Y N 1.193 121.610 120.300 0.196 0.000 2.153 10 Y HA -0.074 4.478 4.550 0.004 0.000 0.289 10 Y C 2.182 178.190 175.900 0.180 0.000 1.119 10 Y CA 1.493 59.709 58.100 0.193 0.000 1.116 10 Y CB -0.319 38.257 38.460 0.193 0.000 1.004 10 Y HN -0.220 nan 8.280 nan 0.000 0.501 11 S N 1.021 116.677 115.700 -0.073 0.000 2.609 11 S HA -0.159 4.313 4.470 0.003 0.000 0.250 11 S C 1.570 176.049 174.600 -0.201 0.000 0.974 11 S CA 1.183 59.257 58.200 -0.211 0.000 0.962 11 S CB -0.447 62.778 63.200 0.042 0.000 0.756 11 S HN 0.468 nan 8.310 nan 0.000 0.539 12 K N -0.103 120.187 120.400 -0.183 0.000 2.216 12 K HA 0.039 4.361 4.320 0.003 0.000 0.207 12 K C 1.872 178.399 176.600 -0.121 0.000 1.041 12 K CA 0.180 56.403 56.287 -0.107 0.000 0.966 12 K CB -0.384 32.100 32.500 -0.027 0.000 0.955 12 K HN 0.294 nan 8.250 nan 0.000 0.468 13 Y N 1.952 122.121 120.300 -0.218 0.000 2.133 13 Y HA -0.277 4.276 4.550 0.004 0.000 0.279 13 Y C 1.583 177.379 175.900 -0.174 0.000 1.209 13 Y CA 1.724 59.734 58.100 -0.150 0.000 1.152 13 Y CB -0.260 38.173 38.460 -0.045 0.000 0.961 13 Y HN 0.116 nan 8.280 nan 0.000 0.512 14 L N 0.157 121.146 121.223 -0.389 0.000 2.551 14 L HA -0.105 4.237 4.340 0.003 0.000 0.228 14 L C 0.897 177.613 176.870 -0.258 0.000 1.153 14 L CA 0.988 55.612 54.840 -0.360 0.000 0.851 14 L CB -0.289 41.623 42.059 -0.246 0.000 0.959 14 L HN 0.210 nan 8.230 nan 0.000 0.451 15 D N -2.167 118.097 120.400 -0.226 0.000 2.339 15 D HA -0.030 4.612 4.640 0.003 0.000 0.217 15 D C 1.786 177.995 176.300 -0.152 0.000 1.050 15 D CA 0.287 54.195 54.000 -0.153 0.000 0.856 15 D CB 0.611 41.343 40.800 -0.114 0.000 0.922 15 D HN -0.004 nan 8.370 nan 0.000 0.518 16 S N -1.204 114.361 115.700 -0.225 0.000 2.539 16 S HA 0.128 4.600 4.470 0.003 0.000 0.226 16 S C 1.736 176.202 174.600 -0.224 0.000 1.054 16 S CA -0.223 57.858 58.200 -0.198 0.000 0.910 16 S CB 0.253 63.340 63.200 -0.188 0.000 0.818 16 S HN 0.051 nan 8.310 nan 0.000 0.490 17 R N 1.127 121.419 120.500 -0.347 0.000 2.093 17 R HA 0.190 4.532 4.340 0.003 0.000 0.224 17 R C 2.033 178.266 176.300 -0.111 0.000 1.101 17 R CA 0.497 56.443 56.100 -0.256 0.000 0.979 17 R CB -0.163 29.939 30.300 -0.330 0.000 0.877 17 R HN 0.150 nan 8.270 nan 0.000 0.441 18 R N 0.319 120.757 120.500 -0.102 0.000 2.313 18 R HA 0.073 4.415 4.340 0.003 0.000 0.199 18 R C 0.935 177.234 176.300 -0.001 0.000 0.958 18 R CA 0.678 56.757 56.100 -0.035 0.000 1.047 18 R CB 0.228 30.502 30.300 -0.043 0.000 0.955 18 R HN 0.222 nan 8.270 nan 0.000 0.481 19 A N 0.110 122.916 122.820 -0.024 0.000 2.035 19 A HA -0.068 4.254 4.320 0.003 0.000 0.208 19 A C 1.872 179.503 177.584 0.078 0.000 1.206 19 A CA 0.293 52.335 52.037 0.009 0.000 0.773 19 A CB 0.001 18.974 19.000 -0.045 0.000 0.878 19 A HN 0.417 nan 8.150 nan 0.000 0.469 20 Q N -0.328 119.493 119.800 0.035 0.000 2.389 20 Q HA -0.092 4.250 4.340 0.003 0.000 0.204 20 Q C 1.110 177.155 176.000 0.074 0.000 0.944 20 Q CA 1.587 57.422 55.803 0.053 0.000 0.908 20 Q CB -0.152 28.594 28.738 0.013 0.000 1.002 20 Q HN 0.442 nan 8.270 nan 0.000 0.493 21 D N -0.445 120.000 120.400 0.075 0.000 2.213 21 D HA -0.096 4.546 4.640 0.003 0.000 0.205 21 D C 1.240 177.606 176.300 0.111 0.000 0.961 21 D CA 0.600 54.642 54.000 0.070 0.000 0.853 21 D CB -0.081 40.745 40.800 0.043 0.000 0.967 21 D HN 0.372 nan 8.370 nan 0.000 0.496 22 F N 0.557 120.518 119.950 0.019 0.000 2.134 22 F HA -0.143 4.384 4.527 -0.001 0.000 0.299 22 F C 1.768 177.634 175.800 0.109 0.000 1.097 22 F CA 0.990 59.023 58.000 0.055 0.000 1.264 22 F CB -0.210 38.806 39.000 0.027 0.000 1.001 22 F HN -0.166 nan 8.300 nan 0.000 0.479 23 V N 0.661 120.661 119.914 0.143 0.000 3.186 23 V HA -0.254 3.868 4.120 0.003 0.000 0.270 23 V C 2.138 178.210 176.094 -0.037 0.000 1.149 23 V CA 1.876 64.210 62.300 0.057 0.000 1.160 23 V CB -0.897 31.002 31.823 0.127 0.000 0.758 23 V HN 0.530 nan 8.190 nan 0.000 0.516 24 Q N -1.645 118.136 119.800 -0.032 0.000 2.297 24 Q HA -0.139 4.203 4.340 0.003 0.000 0.203 24 Q C 2.008 177.996 176.000 -0.021 0.000 0.931 24 Q CA 0.943 56.737 55.803 -0.015 0.000 0.885 24 Q CB 0.041 28.796 28.738 0.028 0.000 0.991 24 Q HN 0.741 nan 8.270 nan 0.000 0.498 25 W N 0.556 121.681 121.300 -0.292 0.000 2.443 25 W HA -0.087 4.574 4.660 0.002 0.000 0.296 25 W C 1.399 177.731 176.519 -0.312 0.000 1.202 25 W CA 0.607 57.777 57.345 -0.291 0.000 1.312 25 W CB -0.109 29.147 29.460 -0.340 0.000 1.120 25 W HN 0.193 nan 8.180 nan 0.000 0.536 26 L N 0.714 121.741 121.223 -0.327 0.000 2.650 26 L HA 0.126 4.468 4.340 0.003 0.000 0.235 26 L C 1.123 177.852 176.870 -0.235 0.000 1.149 26 L CA 1.243 55.881 54.840 -0.336 0.000 0.887 26 L CB -0.754 41.088 42.059 -0.362 0.000 1.021 26 L HN 0.208 nan 8.230 nan 0.000 0.441 27 M N -1.932 117.536 119.600 -0.221 0.000 2.135 27 M HA 0.178 4.660 4.480 0.003 0.000 0.177 27 M C -0.180 176.037 176.300 -0.138 0.000 2.107 27 M CA -0.279 54.933 55.300 -0.146 0.000 1.057 27 M CB 0.345 32.895 32.600 -0.084 0.000 1.553 27 M HN -0.056 nan 8.290 nan 0.000 0.635 28 N N 3.163 121.810 118.700 -0.088 0.000 2.805 28 N HA -0.139 4.603 4.740 0.003 0.000 0.280 28 N C -0.244 175.226 175.510 -0.067 0.000 0.982 28 N CA 1.352 54.367 53.050 -0.059 0.000 0.846 28 N CB -1.123 37.345 38.487 -0.031 0.000 0.932 28 N HN 0.724 nan 8.380 nan 0.000 0.583 29 T N 0.000 114.517 114.554 -0.062 0.000 0.000 29 T HA 0.000 4.352 4.350 0.003 0.000 0.000 29 T CA 0.000 62.068 62.100 -0.054 0.000 0.000 29 T CB 0.000 68.847 68.868 -0.035 0.000 0.000 29 T HN 0.000 nan 8.240 nan 0.000 0.000