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 2wwl_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.649 176.600 0.082 0.000 1.382 19 E CA 0.000 56.477 56.400 0.129 0.000 0.976 19 E CB 0.000 29.765 29.700 0.108 0.000 0.812 20 I N 1.277 121.882 120.570 0.057 0.000 2.548 20 I HA 0.600 4.770 4.170 0.000 0.000 0.287 20 I C -2.155 173.990 176.117 0.047 0.000 1.103 20 I CA -0.304 61.028 61.300 0.052 0.000 1.049 20 I CB 1.734 39.761 38.000 0.045 0.000 1.232 20 I HN 0.065 nan 8.210 nan 0.000 0.429 21 D N 5.104 125.544 120.400 0.068 0.000 2.639 21 D HA 0.587 5.227 4.640 0.000 0.000 0.271 21 D C -1.946 174.455 176.300 0.168 0.000 1.254 21 D CA 0.016 54.060 54.000 0.073 0.000 0.810 21 D CB 1.783 42.603 40.800 0.034 0.000 1.351 21 D HN 0.537 nan 8.370 nan 0.000 0.427 22 Y N 0.923 121.217 120.300 -0.010 0.000 2.422 22 Y HA 0.033 4.583 4.550 0.000 0.000 0.346 22 Y C -1.113 174.784 175.900 -0.006 0.000 1.436 22 Y CA -0.685 57.413 58.100 -0.004 0.000 1.731 22 Y CB -0.023 38.440 38.460 0.004 0.000 1.278 22 Y HN 0.571 nan 8.280 nan 0.000 0.515 23 K N 2.920 123.178 120.400 -0.236 0.000 3.096 23 K HA -0.256 4.064 4.320 0.000 0.000 0.266 23 K C -1.317 175.203 176.600 -0.133 0.000 1.043 23 K CA 1.624 57.725 56.287 -0.310 0.000 0.758 23 K CB -1.022 31.170 32.500 -0.513 0.000 1.260 23 K HN 0.560 nan 8.250 nan 0.000 0.481 24 D N 0.251 120.618 120.400 -0.055 0.000 2.420 24 D HA 0.265 4.905 4.640 0.000 0.000 0.255 24 D C 0.868 177.147 176.300 -0.036 0.000 1.185 24 D CA -0.511 53.463 54.000 -0.043 0.000 0.904 24 D CB 0.700 41.479 40.800 -0.034 0.000 1.102 24 D HN 0.232 nan 8.370 nan 0.000 0.534 25 I N 3.462 124.010 120.570 -0.037 0.000 2.118 25 I HA -0.277 3.893 4.170 0.000 0.000 0.241 25 I C 1.940 178.041 176.117 -0.028 0.000 1.070 25 I CA 1.806 63.090 61.300 -0.026 0.000 1.327 25 I CB 0.078 38.064 38.000 -0.023 0.000 1.034 25 I HN 0.527 nan 8.210 nan 0.000 0.405 26 A N 0.664 123.462 122.820 -0.037 0.000 1.849 26 A HA -0.355 3.965 4.320 0.000 0.000 0.216 26 A C 2.391 179.939 177.584 -0.061 0.000 1.225 26 A CA 3.684 55.695 52.037 -0.043 0.000 0.653 26 A CB -1.797 17.174 19.000 -0.048 0.000 0.844 26 A HN 0.623 nan 8.150 nan 0.000 0.453 27 T N -0.760 113.736 114.554 -0.098 0.000 2.649 27 T HA -0.251 4.099 4.350 0.000 0.000 0.268 27 T C 1.793 176.395 174.700 -0.165 0.000 1.036 27 T CA 1.959 63.953 62.100 -0.177 0.000 1.157 27 T CB -0.894 67.843 68.868 -0.218 0.000 0.861 27 T HN 0.319 nan 8.240 nan 0.000 0.445 28 L N 0.379 121.556 121.223 -0.076 0.000 2.046 28 L HA -0.039 4.301 4.340 0.000 0.000 0.208 28 L C 2.965 179.855 176.870 0.034 0.000 1.077 28 L CA 1.265 56.100 54.840 -0.008 0.000 0.747 28 L CB -0.572 41.496 42.059 0.015 0.000 0.896 28 L HN 0.167 nan 8.230 nan 0.000 0.432 29 K N 0.274 120.684 120.400 0.017 0.000 2.442 29 K HA -0.148 4.172 4.320 0.000 0.000 0.200 29 K C 1.533 178.165 176.600 0.052 0.000 1.045 29 K CA 0.839 57.144 56.287 0.030 0.000 0.937 29 K CB -0.433 32.075 32.500 0.013 0.000 0.757 29 K HN 0.492 nan 8.250 nan 0.000 0.474 30 N N -0.266 118.481 118.700 0.079 0.000 2.245 30 N HA -0.076 4.665 4.740 0.000 0.000 0.185 30 N C 0.754 176.414 175.510 0.251 0.000 1.036 30 N CA 0.788 53.929 53.050 0.153 0.000 0.857 30 N CB -0.012 38.578 38.487 0.172 0.000 1.015 30 N HN 0.126 nan 8.380 nan 0.000 0.436 31 Y N 1.640 121.927 120.300 -0.022 0.000 2.627 31 Y HA 0.311 4.861 4.550 0.000 0.000 0.339 31 Y C 0.290 176.176 175.900 -0.022 0.000 1.137 31 Y CA -0.446 57.640 58.100 -0.023 0.000 1.361 31 Y CB -0.927 37.517 38.460 -0.027 0.000 1.180 31 Y HN 0.090 nan 8.280 nan 0.000 0.512 32 I N -3.640 116.991 120.570 0.102 0.000 2.571 32 I HA 0.421 4.591 4.170 0.000 0.000 0.289 32 I C -0.101 176.028 176.117 0.019 0.000 1.115 32 I CA -1.003 60.319 61.300 0.037 0.000 1.045 32 I CB 1.902 39.916 38.000 0.024 0.000 1.238 32 I HN -0.276 nan 8.210 nan 0.000 0.424 33 T N 2.870 117.420 114.554 -0.008 0.000 2.900 33 T HA 0.106 4.456 4.350 0.000 0.000 0.307 33 T C 0.341 175.035 174.700 -0.010 0.000 1.065 33 T CA 0.126 62.219 62.100 -0.012 0.000 1.105 33 T CB 0.290 69.143 68.868 -0.026 0.000 0.979 33 T HN 0.729 nan 8.240 nan 0.000 0.544 34 E N 2.685 122.883 120.200 -0.005 0.000 2.053 34 E HA 0.219 4.570 4.350 0.000 0.000 0.297 34 E C 0.359 176.955 176.600 -0.007 0.000 1.173 34 E CA 0.070 56.469 56.400 -0.001 0.000 1.219 34 E CB -0.162 29.540 29.700 0.003 0.000 1.103 34 E HN 0.515 nan 8.360 nan 0.000 0.476 35 S N 0.001 115.693 115.700 -0.013 0.000 2.506 35 S HA 0.267 4.737 4.470 0.000 0.000 0.255 35 S C 1.183 175.765 174.600 -0.031 0.000 0.976 35 S CA -0.359 57.828 58.200 -0.022 0.000 1.493 35 S CB 1.083 64.260 63.200 -0.038 0.000 1.241 35 S HN 0.547 nan 8.310 nan 0.000 0.655 36 G N 2.072 110.856 108.800 -0.026 0.000 2.149 36 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 36 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 36 G C -0.354 174.470 174.900 -0.127 0.000 1.018 36 G CA 0.206 45.285 45.100 -0.035 0.000 0.728 36 G HN 0.441 nan 8.290 nan 0.000 0.508 37 K N -0.664 119.670 120.400 -0.109 0.000 2.435 37 K HA 0.673 4.993 4.320 0.000 0.000 0.251 37 K C 0.910 177.462 176.600 -0.081 0.000 0.954 37 K CA -1.094 55.109 56.287 -0.139 0.000 0.820 37 K CB 1.929 34.357 32.500 -0.120 0.000 1.292 37 K HN 0.160 nan 8.250 nan 0.000 0.436 38 I N 1.206 121.730 120.570 -0.076 0.000 3.378 38 I HA 0.132 4.302 4.170 0.000 0.000 0.284 38 I C 0.372 176.459 176.117 -0.049 0.000 1.157 38 I CA -0.631 60.643 61.300 -0.043 0.000 1.193 38 I CB 0.472 38.451 38.000 -0.035 0.000 1.461 38 I HN 0.286 nan 8.210 nan 0.000 0.674 39 V N -1.027 118.855 119.914 -0.053 0.000 3.040 39 V HA 0.583 4.703 4.120 0.000 0.000 0.312 39 V C -2.478 173.572 176.094 -0.073 0.000 1.115 39 V CA -1.752 60.506 62.300 -0.070 0.000 0.998 39 V CB 1.006 32.766 31.823 -0.104 0.000 1.042 39 V HN 0.621 nan 8.190 nan 0.000 0.433 40 P HA 0.288 nan 4.420 nan 0.000 0.273 40 P C 0.488 177.736 177.300 -0.086 0.000 1.250 40 P CA -0.125 62.938 63.100 -0.061 0.000 0.793 40 P CB 0.928 32.598 31.700 -0.051 0.000 1.011 41 S N -0.200 115.461 115.700 -0.065 0.000 2.501 41 S HA -0.035 4.435 4.470 0.000 0.000 0.220 41 S C 1.584 176.149 174.600 -0.058 0.000 0.997 41 S CA 0.366 58.529 58.200 -0.062 0.000 0.919 41 S CB -0.378 62.806 63.200 -0.027 0.000 0.778 41 S HN 0.593 nan 8.310 nan 0.000 0.523 42 R N 0.687 121.156 120.500 -0.052 0.000 2.299 42 R HA 0.249 4.589 4.340 0.000 0.000 0.197 42 R C 1.443 177.714 176.300 -0.048 0.000 0.971 42 R CA 0.637 56.712 56.100 -0.041 0.000 1.030 42 R CB -0.227 30.054 30.300 -0.032 0.000 0.932 42 R HN 0.266 nan 8.270 nan 0.000 0.477 43 I N 1.302 121.830 120.570 -0.070 0.000 2.962 43 I HA -0.068 4.102 4.170 0.000 0.000 0.246 43 I C 1.981 178.044 176.117 -0.090 0.000 1.091 43 I CA 1.417 62.674 61.300 -0.072 0.000 1.469 43 I CB -0.915 37.039 38.000 -0.077 0.000 1.324 43 I HN 0.312 nan 8.210 nan 0.000 0.461 44 T N -0.146 114.318 114.554 -0.150 0.000 2.699 44 T HA -0.119 4.231 4.350 0.000 0.000 0.268 44 T C 1.625 176.255 174.700 -0.117 0.000 1.036 44 T CA 1.300 63.272 62.100 -0.213 0.000 1.147 44 T CB -0.897 67.705 68.868 -0.443 0.000 0.862 44 T HN 0.573 nan 8.240 nan 0.000 0.446 45 G N 2.125 110.882 108.800 -0.072 0.000 2.160 45 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 45 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 45 G C 0.235 175.145 174.900 0.017 0.000 1.022 45 G CA 0.413 45.502 45.100 -0.020 0.000 0.741 45 G HN 1.198 nan 8.290 nan 0.000 0.508 46 T N -1.320 113.241 114.554 0.012 0.000 2.716 46 T HA 0.443 4.793 4.350 0.000 0.000 0.335 46 T C 0.807 175.596 174.700 0.147 0.000 1.081 46 T CA -0.009 62.155 62.100 0.106 0.000 1.073 46 T CB 1.182 70.108 68.868 0.097 0.000 0.993 46 T HN 0.387 nan 8.240 nan 0.000 0.547 47 R N 0.602 121.264 120.500 0.270 0.000 2.500 47 R HA 0.518 4.858 4.340 0.000 0.000 0.275 47 R C 1.699 178.066 176.300 0.112 0.000 1.051 47 R CA 0.024 56.203 56.100 0.132 0.000 1.088 47 R CB 0.420 30.718 30.300 -0.003 0.000 1.063 47 R HN 0.894 nan 8.270 nan 0.000 0.511 48 A N 2.875 125.720 122.820 0.042 0.000 1.859 48 A HA -0.261 4.059 4.320 0.000 0.000 0.217 48 A C 2.092 179.700 177.584 0.040 0.000 1.198 48 A CA 2.156 54.211 52.037 0.031 0.000 0.629 48 A CB -0.475 18.528 19.000 0.005 0.000 0.830 48 A HN 0.792 nan 8.150 nan 0.000 0.446 49 K N -1.427 118.970 120.400 -0.004 0.000 2.044 49 K HA -0.232 4.088 4.320 0.000 0.000 0.210 49 K C 1.878 178.532 176.600 0.091 0.000 1.049 49 K CA 2.021 58.303 56.287 -0.007 0.000 0.927 49 K CB -0.472 31.964 32.500 -0.106 0.000 0.713 49 K HN 0.660 nan 8.250 nan 0.000 0.443 50 Y N 0.549 120.867 120.300 0.029 0.000 2.040 50 Y HA -0.381 4.169 4.550 0.000 0.000 0.275 50 Y C 2.900 178.836 175.900 0.059 0.000 1.171 50 Y CA 1.412 59.540 58.100 0.047 0.000 1.123 50 Y CB -0.351 38.150 38.460 0.068 0.000 0.963 50 Y HN 0.345 nan 8.280 nan 0.000 0.493 51 Q N 0.910 120.852 119.800 0.237 0.000 2.061 51 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 51 Q C 2.082 178.138 176.000 0.093 0.000 0.984 51 Q CA 2.055 57.940 55.803 0.136 0.000 0.846 51 Q CB -0.311 28.479 28.738 0.087 0.000 0.902 51 Q HN 0.239 nan 8.270 nan 0.000 0.421 52 R N -0.057 120.488 120.500 0.075 0.000 2.082 52 R HA -0.139 4.201 4.340 0.000 0.000 0.234 52 R C 2.337 178.663 176.300 0.043 0.000 1.136 52 R CA 2.300 58.426 56.100 0.044 0.000 0.935 52 R CB -0.462 29.856 30.300 0.029 0.000 0.842 52 R HN 0.477 nan 8.270 nan 0.000 0.430 53 Q N -0.163 119.672 119.800 0.058 0.000 2.133 53 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 53 Q C 2.222 178.247 176.000 0.042 0.000 0.991 53 Q CA 2.094 57.926 55.803 0.048 0.000 0.867 53 Q CB -0.287 28.500 28.738 0.081 0.000 0.911 53 Q HN 0.376 nan 8.270 nan 0.000 0.417 54 L N -0.139 121.129 121.223 0.074 0.000 2.027 54 L HA -0.179 4.161 4.340 0.000 0.000 0.206 54 L C 2.559 179.461 176.870 0.053 0.000 1.074 54 L CA 0.904 55.788 54.840 0.073 0.000 0.745 54 L CB -0.659 41.471 42.059 0.119 0.000 0.898 54 L HN 0.220 nan 8.230 nan 0.000 0.433 55 A N 0.194 123.042 122.820 0.047 0.000 1.873 55 A HA -0.305 4.015 4.320 0.000 0.000 0.218 55 A C 2.402 179.987 177.584 0.002 0.000 1.193 55 A CA 2.166 54.219 52.037 0.026 0.000 0.629 55 A CB -0.747 18.264 19.000 0.019 0.000 0.826 55 A HN 0.362 nan 8.150 nan 0.000 0.447 56 R N -0.457 120.036 120.500 -0.011 0.000 2.136 56 R HA -0.239 4.101 4.340 0.000 0.000 0.242 56 R C 2.346 178.604 176.300 -0.071 0.000 1.131 56 R CA 2.047 58.122 56.100 -0.041 0.000 0.937 56 R CB -0.597 29.671 30.300 -0.054 0.000 0.863 56 R HN 0.479 nan 8.270 nan 0.000 0.435 57 A N 1.111 123.885 122.820 -0.076 0.000 1.859 57 A HA -0.227 4.093 4.320 0.000 0.000 0.217 57 A C 2.217 179.834 177.584 0.055 0.000 1.198 57 A CA 2.002 53.993 52.037 -0.076 0.000 0.629 57 A CB -0.823 18.207 19.000 0.050 0.000 0.830 57 A HN 0.441 nan 8.150 nan 0.000 0.446 58 I N -0.355 120.245 120.570 0.050 0.000 2.093 58 I HA -0.438 3.732 4.170 0.000 0.000 0.239 58 I C 2.567 178.673 176.117 -0.018 0.000 1.026 58 I CA 2.437 63.757 61.300 0.034 0.000 1.295 58 I CB -0.402 37.609 38.000 0.019 0.000 1.007 58 I HN 0.359 nan 8.210 nan 0.000 0.401 59 K N 0.119 120.478 120.400 -0.068 0.000 2.063 59 K HA -0.188 4.132 4.320 0.000 0.000 0.208 59 K C 2.197 178.637 176.600 -0.266 0.000 1.048 59 K CA 1.386 57.561 56.287 -0.187 0.000 0.928 59 K CB -0.264 32.169 32.500 -0.112 0.000 0.713 59 K HN 0.288 nan 8.250 nan 0.000 0.442 60 R N 0.541 121.013 120.500 -0.046 0.000 2.097 60 R HA -0.179 4.161 4.340 0.000 0.000 0.236 60 R C 2.511 178.895 176.300 0.139 0.000 1.135 60 R CA 1.643 57.802 56.100 0.099 0.000 0.934 60 R CB -0.690 29.698 30.300 0.147 0.000 0.846 60 R HN 0.251 nan 8.270 nan 0.000 0.431 61 A N 1.317 124.244 122.820 0.180 0.000 1.917 61 A HA -0.213 4.107 4.320 0.000 0.000 0.219 61 A C 2.175 179.793 177.584 0.057 0.000 1.182 61 A CA 1.480 53.597 52.037 0.134 0.000 0.633 61 A CB -0.472 18.611 19.000 0.139 0.000 0.819 61 A HN 0.270 nan 8.150 nan 0.000 0.448 62 R N -1.674 118.820 120.500 -0.011 0.000 2.073 62 R HA -0.120 4.220 4.340 0.000 0.000 0.234 62 R C 0.935 177.279 176.300 0.072 0.000 1.134 62 R CA 1.511 57.612 56.100 0.001 0.000 0.952 62 R CB -0.423 29.834 30.300 -0.073 0.000 0.850 62 R HN 0.629 nan 8.270 nan 0.000 0.433 63 Y N 0.256 120.588 120.300 0.054 0.000 2.506 63 Y HA 0.112 4.662 4.550 0.000 0.000 0.333 63 Y C 1.213 177.123 175.900 0.017 0.000 1.177 63 Y CA 0.124 58.222 58.100 -0.003 0.000 1.292 63 Y CB -0.316 38.131 38.460 -0.021 0.000 1.124 63 Y HN 0.028 nan 8.280 nan 0.000 0.507 64 L N -1.799 119.518 121.223 0.157 0.000 2.966 64 L HA 0.155 4.496 4.340 0.000 0.000 0.262 64 L C 1.079 177.986 176.870 0.061 0.000 1.165 64 L CA -0.031 54.865 54.840 0.093 0.000 0.978 64 L CB 0.354 42.454 42.059 0.069 0.000 1.337 64 L HN 0.003 nan 8.230 nan 0.000 0.563 65 S N 0.760 116.505 115.700 0.075 0.000 3.614 65 S HA -0.129 4.341 4.470 0.000 0.000 0.360 65 S C 0.806 175.429 174.600 0.037 0.000 1.023 65 S CA 0.360 58.594 58.200 0.058 0.000 1.114 65 S CB -0.567 62.660 63.200 0.047 0.000 0.907 65 S HN 0.253 nan 8.310 nan 0.000 0.470 66 L N -0.652 120.589 121.223 0.030 0.000 2.766 66 L HA 0.500 4.841 4.340 0.000 0.000 0.242 66 L C 0.463 177.344 176.870 0.019 0.000 1.136 66 L CA 0.810 55.656 54.840 0.011 0.000 0.933 66 L CB -0.372 41.676 42.059 -0.018 0.000 1.241 66 L HN 0.374 nan 8.230 nan 0.000 0.522 67 L N 0.937 122.183 121.223 0.037 0.000 2.371 67 L HA 0.535 4.875 4.340 0.000 0.000 0.262 67 L C -2.342 174.568 176.870 0.066 0.000 1.006 67 L CA -1.574 53.291 54.840 0.042 0.000 0.818 67 L CB 2.999 45.081 42.059 0.038 0.000 1.354 67 L HN -0.179 nan 8.230 nan 0.000 0.415 68 P HA 0.045 nan 4.420 nan 0.000 0.274 68 P C -0.797 176.597 177.300 0.155 0.000 1.231 68 P CA 0.071 63.236 63.100 0.108 0.000 0.790 68 P CB 1.320 33.070 31.700 0.083 0.000 0.951 69 Y N 0.633 120.962 120.300 0.049 0.000 2.638 69 Y HA 0.073 4.623 4.550 0.000 0.000 0.275 69 Y C 1.100 177.041 175.900 0.068 0.000 1.122 69 Y CA 0.510 58.640 58.100 0.050 0.000 1.266 69 Y CB -0.013 38.510 38.460 0.106 0.000 1.317 69 Y HN 0.341 nan 8.280 nan 0.000 0.501 70 T N -0.600 114.140 114.554 0.310 0.000 2.932 70 T HA 0.077 4.427 4.350 0.000 0.000 0.312 70 T C 0.144 174.918 174.700 0.124 0.000 1.071 70 T CA 0.457 62.704 62.100 0.246 0.000 1.128 70 T CB 1.165 70.199 68.868 0.277 0.000 0.984 70 T HN 0.379 nan 8.240 nan 0.000 0.549 71 D N 0.073 120.529 120.400 0.093 0.000 2.530 71 D HA 0.199 4.839 4.640 0.000 0.000 0.253 71 D C 1.362 177.659 176.300 -0.005 0.000 1.338 71 D CA -0.355 53.664 54.000 0.031 0.000 0.806 71 D CB 0.376 41.179 40.800 0.005 0.000 1.160 71 D HN 0.411 nan 8.370 nan 0.000 0.514 72 R N -0.659 119.826 120.500 -0.025 0.000 2.373 72 R HA 0.368 4.709 4.340 0.000 0.000 0.221 72 R C 0.108 176.085 176.300 -0.540 0.000 0.893 72 R CA 0.327 56.293 56.100 -0.223 0.000 1.049 72 R CB 0.341 30.492 30.300 -0.248 0.000 1.119 72 R HN 0.190 nan 8.270 nan 0.000 0.535 73 H N 0.000 119.098 119.070 0.047 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.073 56.048 0.041 0.000 1.023 73 H CB 0.000 29.789 29.762 0.046 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496