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 2fkw_1_G DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVN PAIGIPALLG SVTVIAILVH LAILSHTTWF PAYWQGGVKK DATA SEQUENCE AA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.502 175.510 -0.013 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 Q N 0.655 120.443 119.800 -0.020 0.000 2.211 3 Q HA 0.403 4.742 4.340 -0.001 0.000 0.231 3 Q C 1.248 177.203 176.000 -0.075 0.000 0.865 3 Q CA 0.383 56.149 55.803 -0.062 0.000 0.997 3 Q CB 0.377 29.064 28.738 -0.086 0.000 1.101 3 Q HN 0.504 nan 8.270 nan 0.000 0.468 4 G N 0.709 109.502 108.800 -0.012 0.000 2.598 4 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.215 4 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.215 4 G C 1.260 176.184 174.900 0.039 0.000 1.131 4 G CA 0.137 45.266 45.100 0.048 0.000 0.785 4 G HN 0.221 nan 8.290 nan 0.000 0.539 5 K N -0.324 120.060 120.400 -0.027 0.000 2.417 5 K HA 0.254 4.573 4.320 -0.001 0.000 0.196 5 K C 1.746 178.274 176.600 -0.119 0.000 1.023 5 K CA -0.430 55.841 56.287 -0.028 0.000 1.122 5 K CB 0.189 32.678 32.500 -0.019 0.000 0.850 5 K HN 0.212 nan 8.250 nan 0.000 0.521 6 I N 0.103 120.495 120.570 -0.297 0.000 2.335 6 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 6 I C 0.727 176.544 176.117 -0.500 0.000 1.129 6 I CA 1.530 62.527 61.300 -0.504 0.000 1.402 6 I CB -0.021 37.482 38.000 -0.828 0.000 1.069 6 I HN 0.262 nan 8.210 nan 0.000 0.424 7 W N 0.015 121.317 121.300 0.004 0.000 3.256 7 W HA 0.108 4.767 4.660 -0.001 0.000 0.269 7 W C 2.348 178.869 176.519 0.003 0.000 1.310 7 W CA 0.633 57.981 57.345 0.004 0.000 1.673 7 W CB -0.935 28.528 29.460 0.004 0.000 1.115 7 W HN 0.200 nan 8.180 nan 0.000 0.686 8 T N -3.043 111.574 114.554 0.105 0.000 3.043 8 T HA -0.098 4.251 4.350 -0.001 0.000 0.263 8 T C 1.519 176.243 174.700 0.040 0.000 1.094 8 T CA 1.367 63.509 62.100 0.069 0.000 1.127 8 T CB -0.622 68.267 68.868 0.035 0.000 0.905 8 T HN 0.092 nan 8.240 nan 0.000 0.490 9 V N -1.400 118.517 119.914 0.006 0.000 3.013 9 V HA 0.465 4.585 4.120 -0.001 0.000 0.238 9 V C 0.909 177.010 176.094 0.012 0.000 1.161 9 V CA -0.468 61.829 62.300 -0.005 0.000 1.170 9 V CB -0.288 31.511 31.823 -0.040 0.000 0.917 9 V HN 0.255 nan 8.190 nan 0.000 0.478 10 V N 3.173 123.088 119.914 0.003 0.000 2.465 10 V HA 0.401 4.521 4.120 -0.001 0.000 0.279 10 V C 0.031 176.262 176.094 0.228 0.000 1.045 10 V CA -0.323 62.015 62.300 0.064 0.000 0.938 10 V CB 1.003 32.803 31.823 -0.038 0.000 0.986 10 V HN 0.534 nan 8.190 nan 0.000 0.467 11 N N 7.703 126.515 118.700 0.186 0.000 2.405 11 N HA 0.172 4.911 4.740 -0.001 0.000 0.260 11 N C -1.243 174.405 175.510 0.231 0.000 1.152 11 N CA -1.935 51.223 53.050 0.180 0.000 0.948 11 N CB 1.439 39.986 38.487 0.100 0.000 1.111 11 N HN 0.318 nan 8.380 nan 0.000 0.485 12 P HA -0.107 nan 4.420 nan 0.000 0.222 12 P C 0.752 178.014 177.300 -0.064 0.000 1.147 12 P CA 0.775 63.859 63.100 -0.026 0.000 0.790 12 P CB 0.134 31.603 31.700 -0.385 0.000 0.780 13 A N -0.112 122.701 122.820 -0.013 0.000 2.019 13 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 13 A C 2.195 179.786 177.584 0.012 0.000 1.164 13 A CA 1.255 53.283 52.037 -0.015 0.000 0.644 13 A CB -1.015 17.984 19.000 -0.002 0.000 0.805 13 A HN 0.129 nan 8.150 nan 0.000 0.449 14 I N -1.683 118.918 120.570 0.053 0.000 3.039 14 I HA 0.020 4.190 4.170 -0.001 0.000 0.270 14 I C 2.611 178.786 176.117 0.096 0.000 1.150 14 I CA 1.200 62.539 61.300 0.065 0.000 1.448 14 I CB -1.475 36.567 38.000 0.070 0.000 1.197 14 I HN 0.332 nan 8.210 nan 0.000 0.450 15 G N 1.811 110.716 108.800 0.176 0.000 2.402 15 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.216 15 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.216 15 G C 1.754 176.794 174.900 0.233 0.000 1.162 15 G CA 0.367 45.644 45.100 0.295 0.000 0.777 15 G HN 0.205 nan 8.290 nan 0.000 0.539 16 I N 1.379 121.990 120.570 0.068 0.000 2.202 16 I HA -0.082 4.088 4.170 -0.001 0.000 0.242 16 I C -0.227 175.899 176.117 0.016 0.000 1.091 16 I CA 0.983 62.269 61.300 -0.024 0.000 1.368 16 I CB -0.856 37.019 38.000 -0.210 0.000 1.058 16 I HN 0.149 nan 8.210 nan 0.000 0.410 17 P HA -0.110 nan 4.420 nan 0.000 0.217 17 P C 1.481 178.805 177.300 0.039 0.000 1.150 17 P CA 1.492 64.604 63.100 0.019 0.000 0.832 17 P CB -0.004 31.703 31.700 0.012 0.000 0.787 18 A N -0.586 122.269 122.820 0.059 0.000 1.933 18 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 18 A C 2.119 179.746 177.584 0.071 0.000 1.175 18 A CA 1.395 53.470 52.037 0.064 0.000 0.628 18 A CB -1.620 17.425 19.000 0.075 0.000 0.814 18 A HN 0.161 nan 8.150 nan 0.000 0.444 19 L N -0.247 121.033 121.223 0.094 0.000 2.005 19 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 19 L C 2.283 179.193 176.870 0.068 0.000 1.072 19 L CA 1.735 56.633 54.840 0.097 0.000 0.744 19 L CB -0.493 41.652 42.059 0.143 0.000 0.895 19 L HN 0.387 nan 8.230 nan 0.000 0.433 20 L N -0.715 120.541 121.223 0.054 0.000 2.083 20 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 20 L C 2.500 179.394 176.870 0.039 0.000 1.083 20 L CA 1.190 56.055 54.840 0.041 0.000 0.752 20 L CB -1.333 40.741 42.059 0.025 0.000 0.899 20 L HN 0.472 nan 8.230 nan 0.000 0.433 21 G N -1.069 107.753 108.800 0.038 0.000 2.402 21 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 21 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 21 G C 1.738 176.662 174.900 0.040 0.000 1.162 21 G CA 0.814 45.935 45.100 0.035 0.000 0.777 21 G HN 0.317 nan 8.290 nan 0.000 0.539 22 S N 0.025 115.751 115.700 0.044 0.000 2.368 22 S HA -0.106 4.363 4.470 -0.001 0.000 0.225 22 S C 2.529 177.158 174.600 0.048 0.000 1.030 22 S CA 1.142 59.368 58.200 0.044 0.000 0.999 22 S CB -0.261 62.967 63.200 0.046 0.000 0.844 22 S HN 0.176 nan 8.310 nan 0.000 0.459 23 V N 1.747 121.691 119.914 0.051 0.000 2.295 23 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 23 V C 2.534 178.663 176.094 0.059 0.000 1.049 23 V CA 2.160 64.493 62.300 0.054 0.000 1.024 23 V CB -1.370 30.485 31.823 0.054 0.000 0.648 23 V HN 0.504 nan 8.190 nan 0.000 0.447 24 T N 0.013 114.599 114.554 0.054 0.000 2.720 24 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 24 T C 1.939 176.676 174.700 0.061 0.000 1.037 24 T CA 1.662 63.795 62.100 0.055 0.000 1.144 24 T CB -0.256 68.637 68.868 0.041 0.000 0.864 24 T HN 0.290 nan 8.240 nan 0.000 0.444 25 V N 1.243 121.189 119.914 0.053 0.000 2.343 25 V HA -0.140 3.980 4.120 -0.001 0.000 0.247 25 V C 2.358 178.493 176.094 0.068 0.000 1.051 25 V CA 1.431 63.764 62.300 0.054 0.000 1.036 25 V CB -0.609 31.240 31.823 0.044 0.000 0.654 25 V HN 0.481 nan 8.190 nan 0.000 0.451 26 I N 0.411 121.021 120.570 0.066 0.000 2.179 26 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 26 I C 2.707 178.884 176.117 0.099 0.000 1.088 26 I CA 1.502 62.844 61.300 0.070 0.000 1.357 26 I CB -0.632 37.402 38.000 0.057 0.000 1.051 26 I HN 0.285 nan 8.210 nan 0.000 0.409 27 A N 1.090 123.982 122.820 0.120 0.000 1.892 27 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 27 A C 2.299 180.067 177.584 0.306 0.000 1.188 27 A CA 1.799 53.959 52.037 0.204 0.000 0.631 27 A CB -0.974 18.142 19.000 0.192 0.000 0.822 27 A HN 0.411 nan 8.150 nan 0.000 0.447 28 I N -0.445 120.237 120.570 0.186 0.000 2.208 28 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 28 I C 2.408 178.632 176.117 0.177 0.000 1.097 28 I CA 1.186 62.583 61.300 0.161 0.000 1.363 28 I CB -0.308 37.743 38.000 0.085 0.000 1.051 28 I HN 0.314 nan 8.210 nan 0.000 0.413 29 L N -0.290 121.012 121.223 0.131 0.000 2.056 29 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 29 L C 2.596 179.534 176.870 0.113 0.000 1.078 29 L CA 0.972 55.875 54.840 0.104 0.000 0.749 29 L CB -0.535 41.569 42.059 0.074 0.000 0.901 29 L HN 0.094 nan 8.230 nan 0.000 0.433 30 V N -0.558 119.425 119.914 0.116 0.000 2.295 30 V HA -0.318 3.802 4.120 -0.001 0.000 0.246 30 V C 2.345 178.487 176.094 0.080 0.000 1.049 30 V CA 1.891 64.233 62.300 0.070 0.000 1.024 30 V CB -0.703 31.136 31.823 0.026 0.000 0.648 30 V HN 0.429 nan 8.190 nan 0.000 0.447 31 H N -0.380 118.769 119.070 0.132 0.000 2.319 31 H HA -0.154 4.402 4.556 -0.001 0.000 0.297 31 H C 2.181 177.617 175.328 0.181 0.000 1.097 31 H CA 2.117 58.301 56.048 0.226 0.000 1.285 31 H CB -0.295 29.630 29.762 0.271 0.000 1.368 31 H HN 0.261 nan 8.280 nan 0.000 0.495 32 L N -0.416 120.941 121.223 0.224 0.000 2.046 32 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 32 L C 2.729 179.627 176.870 0.047 0.000 1.077 32 L CA 0.862 55.759 54.840 0.096 0.000 0.747 32 L CB -0.504 41.602 42.059 0.078 0.000 0.896 32 L HN 0.363 nan 8.230 nan 0.000 0.432 33 A N 0.390 123.263 122.820 0.088 0.000 1.877 33 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 33 A C 2.184 179.835 177.584 0.111 0.000 1.186 33 A CA 1.595 53.707 52.037 0.125 0.000 0.620 33 A CB -0.685 18.384 19.000 0.114 0.000 0.822 33 A HN 0.348 nan 8.150 nan 0.000 0.443 34 I N -0.859 119.748 120.570 0.062 0.000 2.286 34 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 34 I C 2.385 178.466 176.117 -0.060 0.000 1.115 34 I CA 1.011 62.303 61.300 -0.013 0.000 1.392 34 I CB -0.258 37.707 38.000 -0.058 0.000 1.065 34 I HN 0.357 nan 8.210 nan 0.000 0.418 35 L N 0.686 121.895 121.223 -0.025 0.000 2.042 35 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 35 L C 2.462 179.133 176.870 -0.332 0.000 1.076 35 L CA 2.166 56.797 54.840 -0.348 0.000 0.749 35 L CB -0.492 41.233 42.059 -0.557 0.000 0.893 35 L HN 0.276 nan 8.230 nan 0.000 0.432 36 S N -2.726 112.803 115.700 -0.286 0.000 2.575 36 S HA 0.088 4.557 4.470 -0.001 0.000 0.215 36 S C 1.143 175.365 174.600 -0.631 0.000 0.966 36 S CA -0.031 57.923 58.200 -0.411 0.000 0.911 36 S CB -0.357 62.597 63.200 -0.409 0.000 0.780 36 S HN 0.506 nan 8.310 nan 0.000 0.514 37 H N 1.722 120.707 119.070 -0.142 0.000 2.785 37 H HA 0.297 4.853 4.556 -0.000 0.000 0.268 37 H C 0.421 175.643 175.328 -0.176 0.000 1.153 37 H CA 0.435 56.408 56.048 -0.126 0.000 1.111 37 H CB 0.605 30.311 29.762 -0.093 0.000 1.633 37 H HN 0.564 nan 8.280 nan 0.000 0.576 38 T N -2.169 112.248 114.554 -0.228 0.000 2.916 38 T HA 0.265 4.614 4.350 -0.001 0.000 0.292 38 T C 1.363 175.908 174.700 -0.258 0.000 1.064 38 T CA -0.308 61.583 62.100 -0.348 0.000 1.011 38 T CB 2.354 70.655 68.868 -0.946 0.000 1.152 38 T HN 0.051 nan 8.240 nan 0.000 0.510 39 T N -1.900 112.573 114.554 -0.134 0.000 3.035 39 T HA 0.034 4.383 4.350 -0.001 0.000 0.259 39 T C 1.743 176.479 174.700 0.059 0.000 1.078 39 T CA 0.277 62.362 62.100 -0.025 0.000 1.132 39 T CB -0.406 68.495 68.868 0.055 0.000 0.900 39 T HN 0.861 nan 8.240 nan 0.000 0.480 40 W N -0.131 121.190 121.300 0.035 0.000 2.476 40 W HA 0.162 4.821 4.660 -0.001 0.000 0.281 40 W C 1.627 178.203 176.519 0.096 0.000 1.230 40 W CA -0.427 56.945 57.345 0.045 0.000 1.287 40 W CB -0.889 28.577 29.460 0.009 0.000 1.108 40 W HN 0.042 nan 8.180 nan 0.000 0.567 41 F N 3.859 123.657 119.950 -0.253 0.000 2.075 41 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 41 F C -0.596 174.996 175.800 -0.346 0.000 1.113 41 F CA 0.270 58.076 58.000 -0.322 0.000 1.218 41 F CB -2.090 36.465 39.000 -0.742 0.000 0.984 41 F HN -0.254 nan 8.300 nan 0.000 0.472 42 P HA -0.134 nan 4.420 nan 0.000 0.216 42 P C 1.606 178.930 177.300 0.039 0.000 1.150 42 P CA 2.392 65.360 63.100 -0.220 0.000 0.837 42 P CB -0.358 31.244 31.700 -0.163 0.000 0.786 43 A N -1.288 121.606 122.820 0.123 0.000 1.933 43 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 43 A C 2.269 180.019 177.584 0.277 0.000 1.175 43 A CA 1.403 53.552 52.037 0.186 0.000 0.628 43 A CB -1.877 17.242 19.000 0.199 0.000 0.814 43 A HN 0.151 nan 8.150 nan 0.000 0.444 44 Y N -0.606 119.810 120.300 0.194 0.000 2.145 44 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 44 Y C 2.025 178.136 175.900 0.351 0.000 1.145 44 Y CA 1.595 59.845 58.100 0.249 0.000 1.148 44 Y CB -0.516 38.119 38.460 0.291 0.000 0.981 44 Y HN 0.455 nan 8.280 nan 0.000 0.507 45 W N 0.489 121.779 121.300 -0.015 0.000 2.402 45 W HA -0.102 4.557 4.660 -0.001 0.000 0.286 45 W C 2.557 179.020 176.519 -0.094 0.000 1.221 45 W CA 1.327 58.572 57.345 -0.167 0.000 1.257 45 W CB -1.398 28.010 29.460 -0.087 0.000 1.120 45 W HN 0.228 nan 8.180 nan 0.000 0.551 46 Q N 0.405 120.335 119.800 0.216 0.000 2.124 46 Q HA 0.052 4.392 4.340 -0.001 0.000 0.202 46 Q C 1.692 177.744 176.000 0.086 0.000 0.977 46 Q CA 2.068 57.947 55.803 0.127 0.000 0.850 46 Q CB -0.649 28.155 28.738 0.110 0.000 0.901 46 Q HN 0.193 nan 8.270 nan 0.000 0.429 47 G N -1.793 107.065 108.800 0.097 0.000 2.578 47 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.275 47 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.275 47 G C 0.947 175.890 174.900 0.071 0.000 1.271 47 G CA 0.580 45.727 45.100 0.078 0.000 0.941 47 G HN 1.392 nan 8.290 nan 0.000 0.564 48 G N -3.250 105.583 108.800 0.054 0.000 2.284 48 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.261 48 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.261 48 G C 0.728 175.656 174.900 0.047 0.000 0.997 48 G CA 1.130 46.257 45.100 0.045 0.000 0.621 48 G HN 1.975 nan 8.290 nan 0.000 0.534 49 V N 3.055 123.004 119.914 0.059 0.000 2.223 49 V HA 0.279 4.399 4.120 -0.001 0.000 0.249 49 V C 1.657 177.780 176.094 0.048 0.000 1.233 49 V CA 0.798 63.131 62.300 0.055 0.000 1.131 49 V CB 0.617 32.480 31.823 0.066 0.000 1.298 49 V HN 0.662 nan 8.190 nan 0.000 0.498 50 K N 3.622 124.045 120.400 0.038 0.000 1.991 50 K HA 0.064 4.383 4.320 -0.001 0.000 0.207 50 K C 0.585 177.202 176.600 0.028 0.000 1.045 50 K CA 1.056 57.363 56.287 0.033 0.000 0.937 50 K CB 0.105 32.626 32.500 0.036 0.000 0.720 50 K HN 0.440 nan 8.250 nan 0.000 0.438 51 K N -1.705 118.710 120.400 0.025 0.000 2.578 51 K HA 0.696 5.016 4.320 -0.001 0.000 0.287 51 K C -1.720 174.891 176.600 0.020 0.000 1.010 51 K CA -0.465 55.834 56.287 0.021 0.000 0.889 51 K CB 2.378 34.887 32.500 0.017 0.000 1.514 51 K HN 0.249 nan 8.250 nan 0.000 0.424 52 A N 0.615 123.445 122.820 0.017 0.000 2.288 52 A HA 0.999 5.318 4.320 -0.001 0.000 0.328 52 A C -1.139 176.452 177.584 0.012 0.000 1.123 52 A CA 0.129 52.175 52.037 0.016 0.000 0.861 52 A CB 1.394 20.404 19.000 0.016 0.000 1.272 52 A HN 0.859 nan 8.150 nan 0.000 0.490 53 A N 0.000 122.827 122.820 0.012 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 53 A CA 0.000 52.043 52.037 0.010 0.000 0.836 53 A CB 0.000 19.006 19.000 0.009 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486