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 2l77_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIHKQKEKSR LQGGVLVNEI LNHMKRATQI PSYKKLIMY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.988 3.960 0.046 0.000 0.244 1 G C 0.000 174.949 174.900 0.082 0.000 0.946 1 G CA 0.000 45.145 45.100 0.076 0.000 0.502 2 I N -4.075 116.590 120.570 0.159 0.000 3.820 2 I HA 0.336 4.547 4.170 0.068 0.000 0.323 2 I C -2.011 174.217 176.117 0.185 0.000 1.482 2 I CA -1.472 59.898 61.300 0.117 0.000 1.048 2 I CB 0.046 38.089 38.000 0.073 0.000 1.436 2 I HN 0.155 8.547 8.210 0.304 0.000 0.575 3 H N -2.102 116.963 119.070 -0.008 0.000 3.085 3 H HA 0.326 4.875 4.556 -0.011 0.000 0.356 3 H C -1.191 174.131 175.328 -0.009 0.000 1.178 3 H CA -0.820 55.223 56.048 -0.009 0.000 1.214 3 H CB 1.910 31.668 29.762 -0.006 0.000 1.881 3 H HN -0.502 7.884 8.280 0.177 0.000 0.538 4 K N 1.174 121.501 120.400 -0.122 0.000 2.054 4 K HA -0.040 4.152 4.320 -0.214 0.000 0.207 4 K C 0.346 176.834 176.600 -0.186 0.000 1.031 4 K CA 0.746 56.931 56.287 -0.169 0.000 0.952 4 K CB 0.688 33.144 32.500 -0.073 0.000 0.775 4 K HN 0.277 8.527 8.250 -0.001 0.000 0.447 5 Q N -3.854 115.912 119.800 -0.057 0.000 2.089 5 Q HA 0.205 4.525 4.340 -0.033 0.000 0.248 5 Q C 0.531 176.575 176.000 0.073 0.000 0.828 5 Q CA -0.190 55.608 55.803 -0.007 0.000 1.102 5 Q CB -0.129 28.601 28.738 -0.012 0.000 1.221 5 Q HN -0.008 8.251 8.270 -0.018 0.000 0.455 6 K N 1.989 122.485 120.400 0.161 0.000 2.173 6 K HA -0.399 3.972 4.320 0.086 0.000 0.207 6 K C 1.740 178.408 176.600 0.113 0.000 1.046 6 K CA 3.672 60.048 56.287 0.148 0.000 0.929 6 K CB -0.519 32.087 32.500 0.177 0.000 0.720 6 K HN 0.307 8.671 8.250 0.190 0.000 0.453 7 E N -1.905 118.392 120.200 0.162 0.000 2.086 7 E HA -0.388 4.000 4.350 0.063 0.000 0.200 7 E C 1.468 178.099 176.600 0.051 0.000 1.012 7 E CA 2.630 59.086 56.400 0.094 0.000 0.812 7 E CB -0.477 29.291 29.700 0.113 0.000 0.743 7 E HN 0.009 8.511 8.360 0.277 0.023 0.453 8 K N -3.108 117.320 120.400 0.046 0.000 2.127 8 K HA -0.242 4.092 4.320 0.023 0.000 0.208 8 K C 0.360 176.973 176.600 0.022 0.000 1.047 8 K CA 1.444 57.747 56.287 0.027 0.000 0.927 8 K CB -0.035 32.477 32.500 0.021 0.000 0.716 8 K HN -0.360 7.827 8.250 0.056 0.097 0.450 9 S N -3.109 112.606 115.700 0.026 0.000 2.584 9 S HA -0.034 4.444 4.470 0.014 0.000 0.273 9 S C 0.138 174.746 174.600 0.014 0.000 1.311 9 S CA -0.441 57.770 58.200 0.018 0.000 1.034 9 S CB 0.818 64.030 63.200 0.019 0.000 0.939 9 S HN -0.474 7.731 8.310 0.035 0.126 0.513 10 R N 4.432 124.937 120.500 0.009 0.000 2.024 10 R HA -0.018 4.325 4.340 0.004 0.000 0.216 10 R C 1.192 177.493 176.300 0.002 0.000 1.259 10 R CA 1.877 57.980 56.100 0.005 0.000 1.001 10 R CB 0.365 30.668 30.300 0.004 0.000 0.881 10 R HN 0.353 8.628 8.270 0.009 0.000 0.459 11 L N -5.298 115.927 121.223 0.003 0.000 2.526 11 L HA 0.384 4.724 4.340 -0.001 0.000 0.210 11 L C 1.910 178.782 176.870 0.004 0.000 1.048 11 L CA 0.781 55.622 54.840 0.002 0.000 0.852 11 L CB -0.577 41.482 42.059 0.001 0.000 1.128 11 L HN -0.330 7.902 8.230 0.004 0.000 0.482 12 Q N 0.965 120.768 119.800 0.006 0.000 2.133 12 Q HA -0.256 4.088 4.340 0.007 0.000 0.208 12 Q C 2.558 178.563 176.000 0.010 0.000 0.991 12 Q CA 3.244 59.052 55.803 0.007 0.000 0.867 12 Q CB -1.341 27.402 28.738 0.008 0.000 0.911 12 Q HN 0.482 8.756 8.270 0.005 0.000 0.417 13 G N -1.710 107.096 108.800 0.010 0.000 2.507 13 G HA2 -0.373 3.597 3.960 0.017 0.000 0.221 13 G HA3 -0.373 3.596 3.960 0.014 0.000 0.221 13 G C 0.813 175.719 174.900 0.011 0.000 1.119 13 G CA 1.490 46.598 45.100 0.013 0.000 0.751 13 G HN -0.267 8.020 8.290 0.010 0.009 0.574 14 G N 1.411 110.215 108.800 0.006 0.000 2.529 14 G HA2 -0.382 3.579 3.960 0.002 0.000 0.219 14 G HA3 -0.382 3.580 3.960 0.002 0.000 0.219 14 G C 1.230 176.136 174.900 0.010 0.000 1.177 14 G CA 1.778 46.880 45.100 0.005 0.000 0.773 14 G HN -0.059 8.096 8.290 0.005 0.137 0.573 15 V N 2.636 122.557 119.914 0.012 0.000 2.317 15 V HA -0.591 3.537 4.120 0.014 0.000 0.251 15 V C 1.378 177.487 176.094 0.024 0.000 1.065 15 V CA 3.065 65.374 62.300 0.016 0.000 1.049 15 V CB -0.199 31.633 31.823 0.015 0.000 0.651 15 V HN -0.569 7.627 8.190 0.010 0.000 0.450 16 L N -0.781 120.456 121.223 0.025 0.000 1.978 16 L HA -0.279 4.280 4.340 0.037 -0.196 0.218 16 L C 1.900 178.792 176.870 0.038 0.000 1.075 16 L CA 3.149 58.007 54.840 0.031 0.000 0.767 16 L CB -0.615 41.459 42.059 0.024 0.000 0.890 16 L HN -0.640 7.513 8.230 0.020 0.089 0.434 17 V N -1.624 118.307 119.914 0.028 0.000 2.250 17 V HA -0.759 3.379 4.120 0.031 0.000 0.250 17 V C 1.874 177.991 176.094 0.038 0.000 1.060 17 V CA 4.438 66.756 62.300 0.029 0.000 1.030 17 V CB -0.663 31.169 31.823 0.016 0.000 0.643 17 V HN -0.713 7.490 8.190 0.022 0.000 0.445 18 N N -0.979 117.740 118.700 0.031 0.000 2.021 18 N HA -0.433 4.321 4.740 0.024 0.000 0.198 18 N C 2.280 177.818 175.510 0.046 0.000 1.041 18 N CA 3.413 56.480 53.050 0.029 0.000 0.862 18 N CB -0.240 38.259 38.487 0.019 0.000 1.048 18 N HN -0.771 7.623 8.380 0.024 0.000 0.427 19 E N -0.380 119.858 120.200 0.064 0.000 2.065 19 E HA -0.367 4.010 4.350 0.046 0.000 0.201 19 E C 3.085 179.818 176.600 0.222 0.000 1.016 19 E CA 2.716 59.181 56.400 0.108 0.000 0.818 19 E CB -0.047 29.741 29.700 0.146 0.000 0.749 19 E HN -0.515 7.877 8.360 0.054 0.000 0.453 20 I N -0.726 119.969 120.570 0.209 0.000 2.145 20 I HA -0.418 3.947 4.170 0.325 0.000 0.244 20 I C 2.215 178.457 176.117 0.208 0.000 1.075 20 I CA 2.556 63.993 61.300 0.229 0.000 1.332 20 I CB -1.347 36.699 38.000 0.076 0.000 1.033 20 I HN -0.314 7.973 8.210 0.128 0.000 0.410 21 L N -2.333 118.954 121.223 0.106 0.000 1.997 21 L HA -0.587 3.788 4.340 0.057 0.000 0.216 21 L C 1.995 178.892 176.870 0.045 0.000 1.074 21 L CA 3.677 58.553 54.840 0.061 0.000 0.763 21 L CB -1.480 40.599 42.059 0.033 0.000 0.890 21 L HN -0.176 8.021 8.230 0.087 0.085 0.434 22 N N -0.959 117.741 118.700 0.001 0.000 2.021 22 N HA -0.480 4.223 4.740 -0.061 0.000 0.198 22 N C 2.129 177.580 175.510 -0.097 0.000 1.041 22 N CA 3.839 56.831 53.050 -0.096 0.000 0.862 22 N CB 0.058 38.412 38.487 -0.221 0.000 1.048 22 N HN -0.523 7.865 8.380 0.013 0.000 0.427 23 H N -0.014 119.057 119.070 0.003 0.000 2.265 23 H HA -0.367 4.190 4.556 0.002 0.000 0.293 23 H C 2.750 178.079 175.328 0.001 0.000 1.089 23 H CA 3.771 59.819 56.048 0.000 0.000 1.244 23 H CB -0.172 29.587 29.762 -0.005 0.000 1.355 23 H HN -0.679 7.493 8.280 -0.180 0.000 0.485 24 M N -1.708 117.977 119.600 0.142 0.000 2.110 24 M HA -0.569 3.947 4.480 0.060 0.000 0.257 24 M C 2.132 178.465 176.300 0.056 0.000 1.071 24 M CA 3.620 58.964 55.300 0.074 0.000 1.096 24 M CB -0.735 31.899 32.600 0.057 0.000 1.300 24 M HN -0.258 8.140 8.290 0.181 0.000 0.411 25 K N -1.402 119.024 120.400 0.043 0.000 2.034 25 K HA -0.400 3.942 4.320 0.035 0.000 0.214 25 K C 3.230 179.852 176.600 0.036 0.000 1.051 25 K CA 3.138 59.444 56.287 0.031 0.000 0.931 25 K CB -0.273 32.234 32.500 0.013 0.000 0.715 25 K HN 0.192 8.467 8.250 0.042 0.000 0.446 26 R N -3.248 117.268 120.500 0.027 0.000 2.133 26 R HA -0.310 4.142 4.340 0.022 -0.099 0.247 26 R C 2.062 178.402 176.300 0.066 0.000 1.151 26 R CA 2.482 58.601 56.100 0.031 0.000 0.971 26 R CB -0.891 29.418 30.300 0.015 0.000 0.866 26 R HN 0.067 8.345 8.270 0.013 0.000 0.447 27 A N -2.296 120.571 122.820 0.079 0.000 1.883 27 A HA -0.200 4.202 4.320 0.137 0.000 0.217 27 A C 2.186 179.894 177.584 0.208 0.000 1.186 27 A CA 3.030 55.142 52.037 0.125 0.000 0.624 27 A CB -0.935 18.097 19.000 0.054 0.000 0.822 27 A HN -0.096 7.965 8.150 0.065 0.128 0.444 28 T N -3.203 111.432 114.554 0.134 0.000 2.962 28 T HA -0.257 4.184 4.350 0.152 0.000 0.270 28 T C 0.973 175.715 174.700 0.070 0.000 1.088 28 T CA 2.491 64.658 62.100 0.112 0.000 1.127 28 T CB -0.478 68.432 68.868 0.070 0.000 0.883 28 T HN -0.335 7.878 8.240 0.096 0.085 0.493 29 Q N -0.895 118.943 119.800 0.063 0.000 2.435 29 Q HA -0.024 4.328 4.340 0.021 0.000 0.207 29 Q C -0.591 175.428 176.000 0.032 0.000 0.956 29 Q CA 1.374 57.198 55.803 0.035 0.000 0.917 29 Q CB 0.575 29.329 28.738 0.027 0.000 0.997 29 Q HN -0.513 7.634 8.270 0.072 0.166 0.497 30 I N -1.171 119.439 120.570 0.066 0.000 2.926 30 I HA 0.384 4.554 4.170 0.001 0.000 0.295 30 I C -1.821 174.293 176.117 -0.004 0.000 1.463 30 I CA -3.704 57.626 61.300 0.049 0.000 0.892 30 I CB 0.505 38.560 38.000 0.093 0.000 1.874 30 I HN -0.547 7.545 8.210 0.114 0.187 0.620 31 P HA 0.044 3.762 4.420 -1.170 0.000 0.239 31 P C 1.487 178.344 177.300 -0.737 0.000 1.184 31 P CA 1.291 64.006 63.100 -0.642 0.000 0.760 31 P CB 0.093 31.594 31.700 -0.333 0.000 0.884 32 S N 1.868 117.356 115.700 -0.352 0.000 2.380 32 S HA -0.342 4.009 4.470 -0.198 0.000 0.229 32 S C 1.737 176.205 174.600 -0.219 0.000 1.043 32 S CA 3.769 61.840 58.200 -0.214 0.000 1.038 32 S CB -0.423 62.730 63.200 -0.078 0.000 0.872 32 S HN -0.008 8.066 8.310 -0.210 0.110 0.456 33 Y N -0.655 119.633 120.300 -0.022 0.000 2.283 33 Y HA -0.410 4.125 4.550 -0.025 0.000 0.285 33 Y C 1.283 177.164 175.900 -0.031 0.000 1.176 33 Y CA 1.217 59.303 58.100 -0.023 0.000 1.229 33 Y CB -1.621 36.832 38.460 -0.013 0.000 0.975 33 Y HN -0.696 7.500 8.280 -0.124 0.009 0.537 34 K N -0.866 119.295 120.400 -0.399 0.000 2.089 34 K HA -0.445 3.896 4.320 0.035 0.000 0.210 34 K C 2.601 179.144 176.600 -0.096 0.000 1.048 34 K CA 2.814 58.994 56.287 -0.179 0.000 0.926 34 K CB -0.810 31.511 32.500 -0.299 0.000 0.714 34 K HN 0.211 7.685 8.250 -1.015 0.167 0.448 35 K N -1.856 118.459 120.400 -0.142 0.000 2.063 35 K HA -0.241 3.939 4.320 -0.234 0.000 0.208 35 K C 1.990 178.519 176.600 -0.118 0.000 1.048 35 K CA 2.462 58.650 56.287 -0.166 0.000 0.928 35 K CB -0.482 31.925 32.500 -0.155 0.000 0.713 35 K HN -0.416 7.627 8.250 -0.175 0.102 0.442 36 L N -3.181 118.019 121.223 -0.039 0.000 1.943 36 L HA -0.368 3.958 4.340 -0.024 0.000 0.215 36 L C 1.741 178.612 176.870 0.003 0.000 1.074 36 L CA 2.614 57.451 54.840 -0.004 0.000 0.759 36 L CB -0.127 41.958 42.059 0.044 0.000 0.888 36 L HN -0.537 7.576 8.230 -0.017 0.107 0.433 37 I N -8.069 112.526 120.570 0.042 0.000 2.315 37 I HA -0.371 3.822 4.170 0.039 0.000 0.251 37 I C 0.920 177.054 176.117 0.028 0.000 1.125 37 I CA 1.722 63.049 61.300 0.045 0.000 1.392 37 I CB -0.256 37.791 38.000 0.079 0.000 1.065 37 I HN -0.790 7.469 8.210 0.082 0.000 0.424 38 M N -2.074 117.520 119.600 -0.009 0.000 2.055 38 M HA -0.096 4.419 4.480 0.059 0.000 0.279 38 M C -0.195 176.079 176.300 -0.044 0.000 1.236 38 M CA 0.288 55.575 55.300 -0.022 0.000 1.074 38 M CB 0.531 33.057 32.600 -0.123 0.000 1.394 38 M HN -0.456 7.719 8.290 -0.026 0.099 0.492 39 Y N 0.000 120.306 120.300 0.010 0.000 2.660 39 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 39 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 39 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 39 Y HN 0.000 8.460 8.280 0.300 0.000 0.758