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 2gwp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLLcYcRKGH cKRGDRVRGT cGIRFLYccP RR 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 L N -0.680 120.531 121.223 -0.021 0.000 2.093 2 L HA -0.074 4.242 4.340 -0.039 0.000 0.208 2 L C 0.674 177.526 176.870 -0.030 0.000 1.085 2 L CA 0.694 55.519 54.840 -0.026 0.000 0.755 2 L CB -0.175 41.879 42.059 -0.008 0.000 0.904 2 L HN -0.044 8.181 8.230 -0.008 0.000 0.435 3 L N -0.267 120.952 121.223 -0.006 0.000 2.418 3 L HA -0.075 4.281 4.340 0.027 0.000 0.274 3 L C -0.429 176.419 176.870 -0.036 0.000 1.135 3 L CA 0.066 54.916 54.840 0.016 0.000 0.870 3 L CB 0.096 42.189 42.059 0.057 0.000 1.154 3 L HN -0.528 7.705 8.230 0.005 0.000 0.462 4 c N 6.340 124.892 118.600 -0.079 0.000 2.364 4 c HA 0.148 4.493 4.570 -0.431 -0.033 0.356 4 c C -0.935 173.109 174.090 -0.076 0.000 1.201 4 c CA -0.828 55.310 56.329 -0.317 0.000 2.227 4 c CB -0.079 42.029 42.510 -0.670 0.000 2.387 4 c HN 0.533 8.761 8.230 -0.003 0.000 0.546 5 Y N -0.796 119.466 120.300 -0.064 0.000 2.634 5 Y HA 0.434 5.143 4.550 0.265 0.000 0.340 5 Y C -1.781 174.252 175.900 0.221 0.000 1.058 5 Y CA -2.897 55.286 58.100 0.138 0.000 1.081 5 Y CB 1.384 39.892 38.460 0.081 0.000 1.295 5 Y HN 0.986 8.783 8.280 -0.804 0.000 0.487 6 c N 2.688 121.650 118.600 0.602 0.000 2.463 6 c HA 0.567 5.611 4.570 0.544 -0.147 0.380 6 c C -0.525 173.856 174.090 0.484 0.000 1.264 6 c CA -0.777 55.865 56.329 0.522 0.000 2.161 6 c CB 0.153 42.899 42.510 0.394 0.000 2.515 6 c HN 0.430 8.970 8.230 0.517 0.000 0.565 7 R N 6.274 127.012 120.500 0.396 0.000 2.535 7 R HA 0.342 4.772 4.340 0.151 0.000 0.274 7 R C -1.990 174.260 176.300 -0.083 0.000 1.090 7 R CA -0.534 55.681 56.100 0.192 0.000 0.930 7 R CB 4.098 34.550 30.300 0.252 0.000 1.223 7 R HN 0.815 9.318 8.270 0.389 0.000 0.441 8 K N 4.188 124.254 120.400 -0.556 0.000 2.295 8 K HA 0.181 3.936 4.320 -1.203 -0.157 0.270 8 K C 1.049 177.438 176.600 -0.351 0.000 1.011 8 K CA 0.223 55.925 56.287 -0.975 0.000 0.953 8 K CB 0.063 31.748 32.500 -1.360 0.000 0.956 8 K HN 0.445 8.425 8.250 -0.449 0.000 0.477 9 G N 4.293 112.932 108.800 -0.270 0.000 4.655 9 G HA2 -0.417 3.426 3.960 -0.195 0.000 0.220 9 G HA3 -0.417 3.419 3.960 -0.207 0.000 0.220 9 G C -1.536 173.328 174.900 -0.060 0.000 1.403 9 G CA 0.390 45.379 45.100 -0.185 0.000 0.931 9 G HN 1.015 9.010 8.290 -0.313 0.107 0.654 10 H N -4.390 114.649 119.070 -0.053 0.000 2.864 10 H HA 0.153 4.711 4.556 0.003 0.000 0.265 10 H C -1.637 173.695 175.328 0.008 0.000 1.452 10 H CA -2.088 53.953 56.048 -0.012 0.000 1.153 10 H CB 0.432 30.188 29.762 -0.010 0.000 1.792 10 H HN -0.272 8.047 8.280 0.172 0.065 0.472 11 c N -1.116 117.491 118.600 0.011 0.000 2.758 11 c HA -0.114 4.468 4.570 0.020 0.000 0.371 11 c C 0.590 174.570 174.090 -0.184 0.000 1.342 11 c CA 0.572 56.857 56.329 -0.073 0.000 2.257 11 c CB -0.742 41.700 42.510 -0.114 0.000 2.621 11 c HN 0.277 8.529 8.230 0.037 0.000 0.730 12 K N 1.745 122.105 120.400 -0.066 0.000 2.219 12 K HA -0.096 4.186 4.320 -0.063 0.000 0.258 12 K C 0.679 177.199 176.600 -0.133 0.000 1.008 12 K CA 0.067 56.318 56.287 -0.060 0.000 0.928 12 K CB 1.528 34.053 32.500 0.043 0.000 0.983 12 K HN -0.033 8.375 8.250 -0.013 -0.165 0.484 13 R N 4.833 125.265 120.500 -0.114 0.000 3.152 13 R HA -0.242 4.009 4.340 -0.148 0.000 0.209 13 R C -0.011 176.249 176.300 -0.067 0.000 1.649 13 R CA 1.218 57.255 56.100 -0.104 0.000 1.185 13 R CB -2.097 28.164 30.300 -0.065 0.000 1.258 13 R HN 0.509 8.730 8.270 -0.080 0.000 0.656 14 G N 4.801 113.556 108.800 -0.075 0.000 3.254 14 G HA2 -0.186 3.743 3.960 -0.053 0.000 0.219 14 G HA3 -0.186 3.749 3.960 -0.042 0.000 0.219 14 G C -1.415 173.445 174.900 -0.065 0.000 0.964 14 G CA -0.109 44.957 45.100 -0.056 0.000 0.823 14 G HN 0.500 8.691 8.290 -0.101 0.038 0.579 15 D N 1.563 121.913 120.400 -0.083 0.000 2.356 15 D HA 0.074 4.653 4.640 -0.103 0.000 0.258 15 D C -0.234 175.995 176.300 -0.119 0.000 1.279 15 D CA 0.980 54.913 54.000 -0.110 0.000 1.016 15 D CB 0.800 41.514 40.800 -0.142 0.000 1.107 15 D HN -0.255 7.941 8.370 -0.087 0.122 0.544 16 R N -1.247 119.162 120.500 -0.152 0.000 2.439 16 R HA 0.320 4.599 4.340 -0.102 0.000 0.310 16 R C -1.307 174.898 176.300 -0.157 0.000 0.955 16 R CA -1.148 54.872 56.100 -0.133 0.000 0.853 16 R CB 1.981 32.207 30.300 -0.124 0.000 1.171 16 R HN 0.326 8.477 8.270 -0.199 0.000 0.449 17 V N 5.410 125.259 119.914 -0.109 0.000 2.614 17 V HA -0.146 3.904 4.120 -0.116 0.000 0.291 17 V C -0.250 175.797 176.094 -0.078 0.000 1.049 17 V CA 0.045 62.292 62.300 -0.088 0.000 1.038 17 V CB 1.047 32.849 31.823 -0.035 0.000 0.980 17 V HN 0.579 8.718 8.190 -0.085 0.000 0.481 18 R N 7.600 128.057 120.500 -0.072 0.000 2.164 18 R HA 0.174 4.502 4.340 -0.020 0.000 0.198 18 R C 0.127 176.478 176.300 0.085 0.000 1.028 18 R CA -0.535 55.559 56.100 -0.009 0.000 1.083 18 R CB 1.607 31.881 30.300 -0.044 0.000 1.026 18 R HN 1.106 9.233 8.270 -0.079 0.096 0.514 19 G N -1.778 107.098 108.800 0.126 0.000 2.392 19 G HA2 0.029 4.041 3.960 0.086 0.000 0.260 19 G HA3 0.029 4.068 3.960 0.131 0.000 0.260 19 G C -2.430 172.562 174.900 0.153 0.000 1.226 19 G CA 0.381 45.557 45.100 0.127 0.000 0.913 19 G HN -0.351 8.012 8.290 0.121 0.000 0.483 20 T N -1.487 113.143 114.554 0.127 0.000 2.922 20 T HA 0.180 4.619 4.350 0.147 0.000 0.285 20 T C -0.951 173.825 174.700 0.128 0.000 1.005 20 T CA -0.724 61.452 62.100 0.126 0.000 1.061 20 T CB 1.888 70.808 68.868 0.086 0.000 1.007 20 T HN -0.185 8.115 8.240 0.099 0.000 0.502 21 c N 3.716 122.412 118.600 0.159 0.000 2.378 21 c HA 0.490 5.077 4.570 0.028 0.000 0.389 21 c C -0.528 173.592 174.090 0.050 0.000 1.394 21 c CA -0.851 55.548 56.329 0.116 0.000 2.275 21 c CB 1.508 44.166 42.510 0.246 0.000 2.567 21 c HN 0.815 9.058 8.230 0.196 0.104 0.556 22 G N -0.994 107.869 108.800 0.105 0.000 2.500 22 G HA2 0.194 4.152 3.960 -0.003 0.000 0.299 22 G HA3 0.194 4.089 3.960 -0.108 0.000 0.299 22 G C -2.428 172.539 174.900 0.110 0.000 1.242 22 G CA -0.090 45.021 45.100 0.018 0.000 0.859 22 G HN -0.501 7.812 8.290 0.216 0.106 0.481 23 I N 2.626 123.235 120.570 0.064 0.000 2.691 23 I HA -0.305 3.929 4.170 0.106 0.000 0.288 23 I C -0.367 175.946 176.117 0.327 0.000 1.143 23 I CA 1.259 62.639 61.300 0.134 0.000 1.364 23 I CB -0.814 37.231 38.000 0.075 0.000 1.435 23 I HN 0.137 8.324 8.210 -0.039 0.000 0.551 24 R N -1.603 119.046 120.500 0.248 0.000 3.776 24 R HA -0.342 4.062 4.340 0.107 0.000 0.312 24 R C -1.984 174.441 176.300 0.208 0.000 1.181 24 R CA 0.484 56.698 56.100 0.190 0.000 0.836 24 R CB -2.770 27.602 30.300 0.119 0.000 1.324 24 R HN 0.097 8.468 8.270 0.169 0.000 0.501 25 F N -3.053 116.927 119.950 0.049 0.000 2.540 25 F HA 0.532 5.242 4.527 0.083 -0.133 0.317 25 F C -1.197 174.660 175.800 0.095 0.000 1.104 25 F CA -1.300 56.745 58.000 0.075 0.000 0.913 25 F CB 3.026 42.069 39.000 0.073 0.000 1.170 25 F HN -0.324 8.096 8.300 0.412 0.127 0.450 26 L N 0.936 122.312 121.223 0.255 0.000 2.333 26 L HA 0.318 4.907 4.340 0.214 -0.121 0.269 26 L C -1.985 175.053 176.870 0.280 0.000 1.010 26 L CA -0.902 54.070 54.840 0.220 0.000 0.818 26 L CB 3.653 45.801 42.059 0.149 0.000 1.306 26 L HN 1.179 9.420 8.230 0.201 0.109 0.430 27 Y N 3.848 124.199 120.300 0.086 0.000 2.367 27 Y HA 0.295 5.027 4.550 0.086 -0.130 0.342 27 Y C -1.415 174.477 175.900 -0.013 0.000 0.979 27 Y CA -1.649 56.483 58.100 0.053 0.000 1.161 27 Y CB 0.881 39.365 38.460 0.041 0.000 1.155 27 Y HN 0.634 8.959 8.280 0.285 0.127 0.503 28 c N 4.960 123.323 118.600 -0.395 0.000 3.236 28 c HA 0.752 5.174 4.570 -0.405 -0.095 0.312 28 c C -1.727 171.922 174.090 -0.735 0.000 1.374 28 c CA -1.976 54.070 56.329 -0.472 0.000 1.455 28 c CB 4.257 46.598 42.510 -0.282 0.000 1.834 28 c HN 0.743 8.783 8.230 -0.317 0.000 0.460 29 c N 0.006 118.267 118.600 -0.565 0.000 2.379 29 c HA 0.531 4.700 4.570 -0.668 0.000 0.323 29 c C -2.223 171.617 174.090 -0.416 0.000 1.262 29 c CA -2.367 53.647 56.329 -0.525 0.000 1.581 29 c CB 1.483 43.791 42.510 -0.336 0.000 2.221 29 c HN 1.068 8.937 8.230 -0.411 0.114 0.497 30 P HA 0.069 4.876 4.420 -0.112 -0.453 0.265 30 P C 0.887 178.135 177.300 -0.087 0.000 1.193 30 P CA -0.144 62.871 63.100 -0.142 0.000 0.765 30 P CB 0.776 32.505 31.700 0.048 0.000 0.823 31 R N 4.747 125.215 120.500 -0.054 0.000 2.082 31 R HA -0.383 3.922 4.340 -0.060 0.000 0.234 31 R C 0.683 176.967 176.300 -0.027 0.000 1.136 31 R CA 2.589 58.663 56.100 -0.044 0.000 0.935 31 R CB 0.107 30.388 30.300 -0.032 0.000 0.842 31 R HN 0.519 9.072 8.270 -0.038 -0.306 0.430 32 R N 0.000 120.495 120.500 -0.008 0.000 0.000 32 R HA 0.000 4.336 4.340 -0.007 0.000 0.000 32 R CA 0.000 56.100 56.100 -0.001 0.000 0.000 32 R CB 0.000 30.305 30.300 0.008 0.000 0.000 32 R HN 0.000 8.271 8.270 0.001 0.000 0.000