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 1aw6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLLSSIEQA CDICRLKKLK CSKEKPKCAK CLKNNWECRY SPK 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 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 2.569 122.971 120.400 0.004 0.000 2.606 2 K HA 0.216 4.539 4.320 0.005 0.000 0.259 2 K C -1.012 175.591 176.600 0.005 0.000 1.001 2 K CA 0.245 56.534 56.287 0.004 0.000 0.881 2 K CB 0.673 33.175 32.500 0.004 0.000 1.288 2 K HN -0.103 8.149 8.250 0.003 0.000 0.452 3 L N 2.938 124.164 121.223 0.006 0.000 0.616 3 L HA -0.233 4.113 4.340 0.009 0.000 0.357 3 L C -1.391 175.483 176.870 0.007 0.000 1.004 3 L CA 0.477 55.322 54.840 0.008 0.000 1.223 3 L CB 0.072 42.135 42.059 0.007 0.000 0.132 3 L HN 0.337 8.571 8.230 0.006 0.000 0.117 4 L N 1.391 122.619 121.223 0.009 0.000 2.406 4 L HA 0.249 4.593 4.340 0.006 0.000 0.228 4 L C -0.287 176.589 176.870 0.011 0.000 1.081 4 L CA 0.004 54.848 54.840 0.008 0.000 1.089 4 L CB 1.202 43.264 42.059 0.006 0.000 2.191 4 L HN 0.250 8.487 8.230 0.011 0.000 0.520 5 S N 0.595 116.304 115.700 0.016 0.000 2.686 5 S HA 0.149 4.632 4.470 0.020 0.000 0.270 5 S C 0.347 174.962 174.600 0.025 0.000 1.194 5 S CA -0.689 57.525 58.200 0.023 0.000 0.990 5 S CB 0.574 63.793 63.200 0.033 0.000 1.029 5 S HN -0.454 7.865 8.310 0.016 0.000 0.560 6 S N 0.197 115.917 115.700 0.034 0.000 2.536 6 S HA -0.033 4.450 4.470 0.023 0.000 0.248 6 S C -0.282 174.335 174.600 0.027 0.000 1.287 6 S CA 0.224 58.442 58.200 0.030 0.000 0.978 6 S CB 0.274 63.496 63.200 0.038 0.000 0.992 6 S HN 0.197 8.533 8.310 0.044 0.000 0.539 7 I N -4.813 115.770 120.570 0.022 0.000 3.554 7 I HA 0.232 4.414 4.170 0.021 0.000 0.321 7 I C -1.342 174.782 176.117 0.012 0.000 1.484 7 I CA -0.229 61.082 61.300 0.017 0.000 0.975 7 I CB 0.311 38.318 38.000 0.012 0.000 1.528 7 I HN -0.191 8.032 8.210 0.022 0.000 0.609 8 E N 1.607 121.815 120.200 0.014 0.000 2.768 8 E HA 0.154 4.502 4.350 -0.003 0.000 0.290 8 E C -1.086 175.512 176.600 -0.003 0.000 1.100 8 E CA -0.042 56.359 56.400 0.002 0.000 0.768 8 E CB 0.074 29.773 29.700 -0.001 0.000 1.501 8 E HN -0.479 7.895 8.360 0.023 0.000 0.384 9 Q N 4.421 124.213 119.800 -0.014 0.000 2.296 9 Q HA -0.056 4.287 4.340 0.005 0.000 0.262 9 Q C -1.654 174.268 176.000 -0.131 0.000 0.981 9 Q CA 0.701 56.477 55.803 -0.045 0.000 0.905 9 Q CB 0.294 29.010 28.738 -0.036 0.000 1.186 9 Q HN 0.044 8.308 8.270 -0.010 0.000 0.399 10 A N 1.726 124.433 122.820 -0.189 0.000 2.540 10 A HA 0.108 4.238 4.320 -0.317 0.000 0.315 10 A C -1.613 175.864 177.584 -0.178 0.000 1.037 10 A CA -0.634 51.270 52.037 -0.221 0.000 0.940 10 A CB 1.116 20.051 19.000 -0.109 0.000 1.262 10 A HN -0.011 8.062 8.150 -0.128 0.000 0.377 11 C N 1.540 120.702 119.300 -0.229 0.000 2.633 11 C HA 0.195 4.825 4.460 0.181 -0.062 0.345 11 C C 1.243 176.248 174.990 0.025 0.000 1.384 11 C CA -1.927 57.098 59.018 0.010 0.000 2.418 11 C CB 0.897 28.704 27.740 0.111 0.000 2.425 11 C HN 0.368 8.412 8.230 -0.310 0.000 0.705 12 D N 0.870 121.307 120.400 0.062 0.000 2.123 12 D HA -0.332 4.307 4.640 -0.002 0.000 0.196 12 D C 1.485 177.754 176.300 -0.052 0.000 0.992 12 D CA 3.506 57.508 54.000 0.003 0.000 0.833 12 D CB 0.134 40.937 40.800 0.005 0.000 0.954 12 D HN -0.245 8.088 8.370 0.134 0.118 0.455 13 I N -2.173 118.362 120.570 -0.059 0.000 2.493 13 I HA -0.237 3.776 4.170 -0.262 0.000 0.254 13 I C 1.873 177.909 176.117 -0.135 0.000 1.160 13 I CA 1.846 63.044 61.300 -0.169 0.000 1.445 13 I CB -0.914 36.992 38.000 -0.156 0.000 1.086 13 I HN -0.015 8.186 8.210 0.009 0.015 0.433 14 C N -0.731 118.534 119.300 -0.060 0.000 2.467 14 C HA -0.280 4.160 4.460 -0.033 0.000 0.279 14 C C 2.152 177.110 174.990 -0.053 0.000 1.347 14 C CA 2.862 61.854 59.018 -0.045 0.000 1.748 14 C CB -1.869 25.848 27.740 -0.039 0.000 1.977 14 C HN -0.381 7.701 8.230 -0.036 0.127 0.501 15 R N 0.753 121.219 120.500 -0.056 0.000 2.122 15 R HA -0.375 3.941 4.340 -0.041 0.000 0.236 15 R C 2.241 178.504 176.300 -0.060 0.000 1.129 15 R CA 3.390 59.460 56.100 -0.050 0.000 0.925 15 R CB -0.278 29.996 30.300 -0.043 0.000 0.850 15 R HN -0.606 7.563 8.270 -0.051 0.070 0.431 16 L N -2.966 118.205 121.223 -0.086 0.000 2.005 16 L HA -0.256 4.040 4.340 -0.072 0.000 0.207 16 L C 1.443 178.258 176.870 -0.091 0.000 1.072 16 L CA 3.157 57.940 54.840 -0.096 0.000 0.744 16 L CB -0.028 41.949 42.059 -0.137 0.000 0.895 16 L HN -0.547 7.622 8.230 -0.102 0.000 0.433 17 K N -3.698 116.633 120.400 -0.114 0.000 2.366 17 K HA -0.130 4.144 4.320 -0.077 0.000 0.198 17 K C -0.209 176.369 176.600 -0.037 0.000 1.044 17 K CA -0.054 56.182 56.287 -0.084 0.000 0.973 17 K CB 0.151 32.586 32.500 -0.108 0.000 0.767 17 K HN -0.725 7.440 8.250 -0.141 0.000 0.475 18 K N -3.257 117.121 120.400 -0.037 0.000 4.326 18 K HA -0.438 3.950 4.320 -0.024 -0.082 0.299 18 K C -1.690 174.908 176.600 -0.004 0.000 1.005 18 K CA 0.492 56.767 56.287 -0.020 0.000 0.935 18 K CB -1.878 30.613 32.500 -0.015 0.000 1.551 18 K HN -0.354 7.703 8.250 -0.053 0.162 0.438 19 L N 0.123 121.344 121.223 -0.002 0.000 2.333 19 L HA 0.234 4.588 4.340 0.023 0.000 0.263 19 L C -0.392 176.481 176.870 0.005 0.000 1.014 19 L CA -2.041 52.810 54.840 0.018 0.000 0.820 19 L CB 2.335 44.426 42.059 0.053 0.000 1.352 19 L HN -0.409 7.811 8.230 -0.016 0.000 0.421 20 K N 0.221 120.626 120.400 0.010 0.000 2.237 20 K HA 0.002 4.314 4.320 -0.014 0.000 0.270 20 K C -0.539 176.056 176.600 -0.009 0.000 1.015 20 K CA 0.074 56.359 56.287 -0.004 0.000 0.949 20 K CB 0.421 32.921 32.500 0.000 0.000 0.976 20 K HN -0.002 8.260 8.250 0.020 0.000 0.472 21 C N 4.008 123.288 119.300 -0.034 0.000 3.002 21 C HA 0.320 4.757 4.460 -0.037 0.000 0.248 21 C C 0.983 175.933 174.990 -0.066 0.000 1.153 21 C CA -1.892 57.089 59.018 -0.061 0.000 1.502 21 C CB -1.977 25.693 27.740 -0.118 0.000 1.805 21 C HN 0.317 8.525 8.230 -0.036 0.000 0.450 22 S N 5.197 120.876 115.700 -0.034 0.000 2.428 22 S HA -0.276 4.181 4.470 -0.022 0.000 0.240 22 S C -0.085 174.495 174.600 -0.034 0.000 1.036 22 S CA 1.967 60.152 58.200 -0.024 0.000 1.009 22 S CB -0.100 63.097 63.200 -0.004 0.000 0.803 22 S HN 0.518 8.818 8.310 -0.017 0.000 0.486 23 K N -7.311 113.050 120.400 -0.065 0.000 3.509 23 K HA -0.380 3.784 4.320 -0.261 0.000 0.302 23 K C -1.645 174.986 176.600 0.053 0.000 1.355 23 K CA 0.847 57.076 56.287 -0.097 0.000 0.953 23 K CB -1.832 30.611 32.500 -0.096 0.000 1.321 23 K HN 0.140 8.318 8.250 -0.066 0.032 0.461 24 E N -1.261 118.977 120.200 0.063 0.000 2.492 24 E HA -0.224 4.179 4.350 0.087 0.000 0.266 24 E C -0.679 176.032 176.600 0.184 0.000 1.047 24 E CA 0.488 56.947 56.400 0.098 0.000 0.968 24 E CB 0.497 30.235 29.700 0.064 0.000 0.960 24 E HN -0.318 7.979 8.360 0.027 0.079 0.452 25 K N 1.330 121.818 120.400 0.146 0.000 2.426 25 K HA 0.270 4.712 4.320 0.203 0.000 0.251 25 K C -1.059 175.577 176.600 0.061 0.000 0.941 25 K CA -1.981 54.387 56.287 0.136 0.000 0.808 25 K CB 1.747 34.310 32.500 0.105 0.000 1.265 25 K HN 0.100 8.407 8.250 0.095 0.000 0.432 26 P HA -0.081 4.283 4.420 -0.094 0.000 0.215 26 P C -1.088 176.271 177.300 0.100 0.000 1.157 26 P CA 1.124 64.216 63.100 -0.013 0.000 0.859 26 P CB 0.508 32.183 31.700 -0.042 0.000 0.786 27 K N -2.066 118.410 120.400 0.127 0.000 2.156 27 K HA 0.145 4.632 4.320 0.279 0.000 0.271 27 K C 0.393 177.095 176.600 0.170 0.000 0.995 27 K CA -1.769 54.630 56.287 0.185 0.000 0.890 27 K CB 0.997 33.576 32.500 0.131 0.000 1.073 27 K HN -0.352 7.945 8.250 0.079 0.000 0.454 28 C N -1.247 118.163 119.300 0.182 0.000 2.912 28 C HA -0.119 4.500 4.460 0.097 -0.101 0.285 28 C C 1.703 176.738 174.990 0.076 0.000 1.422 28 C CA -1.015 58.067 59.018 0.107 0.000 2.039 28 C CB -0.100 27.683 27.740 0.071 0.000 2.177 28 C HN 0.024 8.396 8.230 0.238 0.000 0.703 29 A N -0.129 122.719 122.820 0.047 0.000 1.902 29 A HA -0.374 3.951 4.320 0.009 0.000 0.217 29 A C 2.015 179.603 177.584 0.008 0.000 1.181 29 A CA 3.213 55.262 52.037 0.019 0.000 0.623 29 A CB -0.310 18.697 19.000 0.012 0.000 0.818 29 A HN 0.218 8.492 8.150 0.043 -0.098 0.443 30 K N -2.075 118.358 120.400 0.054 0.000 1.980 30 K HA -0.292 4.051 4.320 0.038 0.000 0.223 30 K C 2.028 178.633 176.600 0.010 0.000 1.052 30 K CA 2.226 58.572 56.287 0.098 0.000 0.974 30 K CB -0.706 31.951 32.500 0.263 0.000 0.734 30 K HN -0.101 8.188 8.250 0.066 0.000 0.447 31 C N -1.030 118.394 119.300 0.206 0.000 2.425 31 C HA -0.175 4.518 4.460 0.388 0.000 0.277 31 C C 2.884 177.830 174.990 -0.074 0.000 1.280 31 C CA 3.227 62.388 59.018 0.238 0.000 1.744 31 C CB -1.345 26.620 27.740 0.375 0.000 1.989 31 C HN -0.522 7.856 8.230 0.245 0.000 0.491 32 L N -1.176 120.025 121.223 -0.037 0.000 2.079 32 L HA -0.377 3.932 4.340 -0.052 0.000 0.210 32 L C 2.245 179.017 176.870 -0.163 0.000 1.081 32 L CA 3.048 57.846 54.840 -0.070 0.000 0.752 32 L CB -0.314 41.729 42.059 -0.026 0.000 0.896 32 L HN -0.451 7.777 8.230 0.025 0.017 0.433 33 K N -2.032 118.233 120.400 -0.225 0.000 2.155 33 K HA -0.207 4.006 4.320 -0.179 0.000 0.203 33 K C 0.737 177.095 176.600 -0.403 0.000 1.052 33 K CA 2.399 58.530 56.287 -0.259 0.000 0.948 33 K CB -0.120 32.248 32.500 -0.222 0.000 0.728 33 K HN -0.413 7.564 8.250 -0.199 0.154 0.448 34 N N -3.997 114.269 118.700 -0.723 0.000 2.187 34 N HA 0.140 4.519 4.740 -0.602 0.000 0.212 34 N C -1.879 173.164 175.510 -0.779 0.000 1.152 34 N CA -0.265 52.184 53.050 -1.003 0.000 0.872 34 N CB 0.991 38.130 38.487 -2.246 0.000 1.025 34 N HN -0.670 7.120 8.380 -0.746 0.142 0.514 35 N N -0.354 118.081 118.700 -0.442 0.000 2.537 35 N HA -0.350 4.342 4.740 -0.083 -0.003 0.286 35 N C -1.503 174.018 175.510 0.019 0.000 1.245 35 N CA 1.258 54.212 53.050 -0.159 0.000 0.704 35 N CB -1.043 37.395 38.487 -0.083 0.000 0.910 35 N HN -0.622 7.349 8.380 -0.383 0.180 0.542 36 W N 1.394 122.704 121.300 0.017 0.000 2.967 36 W HA 0.278 4.947 4.660 0.016 0.000 0.342 36 W C -0.474 176.059 176.519 0.023 0.000 1.162 36 W CA -1.796 55.560 57.345 0.019 0.000 1.085 36 W CB 2.060 31.533 29.460 0.023 0.000 1.460 36 W HN -0.401 7.847 8.180 0.114 0.000 0.584 37 E N 2.333 122.687 120.200 0.256 0.000 2.674 37 E HA 0.072 4.499 4.350 0.129 0.000 0.240 37 E C -0.826 175.850 176.600 0.127 0.000 1.213 37 E CA -2.046 54.437 56.400 0.139 0.000 1.357 37 E CB -0.499 29.249 29.700 0.081 0.000 1.467 37 E HN 0.250 8.751 8.360 0.235 0.000 0.448 38 C N 3.075 122.481 119.300 0.177 0.000 2.292 38 C HA -0.285 4.297 4.460 0.203 0.000 0.414 38 C C -0.126 174.956 174.990 0.153 0.000 1.467 38 C CA 1.393 60.532 59.018 0.202 0.000 1.409 38 C CB -1.766 26.127 27.740 0.256 0.000 2.539 38 C HN 0.097 8.388 8.230 0.218 0.070 0.626 39 R N 8.824 129.409 120.500 0.142 0.000 2.335 39 R HA 0.222 4.576 4.340 0.023 0.000 0.302 39 R C -1.392 175.019 176.300 0.185 0.000 1.147 39 R CA -0.977 55.180 56.100 0.095 0.000 1.111 39 R CB 1.454 31.780 30.300 0.043 0.000 1.122 39 R HN -0.107 8.237 8.270 0.123 0.000 0.557 40 Y N 2.620 122.926 120.300 0.011 0.000 2.880 40 Y HA 0.218 4.769 4.550 0.002 0.000 0.386 40 Y C -0.899 175.004 175.900 0.005 0.000 1.172 40 Y CA -2.697 55.407 58.100 0.007 0.000 1.770 40 Y CB -1.193 37.273 38.460 0.011 0.000 1.809 40 Y HN 0.062 8.410 8.280 0.114 0.000 0.472 41 S N 0.688 116.449 115.700 0.102 0.000 2.413 41 S HA 0.345 4.853 4.470 0.064 0.000 0.170 41 S C -1.508 173.110 174.600 0.030 0.000 1.294 41 S CA -2.808 55.419 58.200 0.045 0.000 1.201 41 S CB 0.791 63.985 63.200 -0.011 0.000 1.328 41 S HN -0.796 7.467 8.310 0.090 0.101 0.418 42 P HA -0.107 4.324 4.420 0.020 0.000 0.203 42 P C 0.053 177.360 177.300 0.011 0.000 1.087 42 P CA 1.234 64.346 63.100 0.021 0.000 0.952 42 P CB 0.319 32.030 31.700 0.019 0.000 0.758 43 K N 0.000 120.406 120.400 0.009 0.000 2.780 43 K HA 0.000 4.322 4.320 0.003 0.000 0.191 43 K CA 0.000 56.290 56.287 0.005 0.000 0.838 43 K CB 0.000 32.502 32.500 0.003 0.000 1.064 43 K HN 0.000 8.258 8.250 0.013 0.000 0.543