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 2hwn_1_C DATA FIRST_RESID 4 DATA SEQUENCE QIPPGLTELL QGYTVEVLRQ QPPDLVDFAV EYFTRLREAR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.001 176.000 0.001 0.000 1.003 4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 5 I N 3.917 124.489 120.570 0.003 0.000 2.416 5 I HA 0.461 4.632 4.170 0.002 0.000 0.288 5 I C -1.766 174.354 176.117 0.005 0.000 1.051 5 I CA -1.929 59.373 61.300 0.004 0.000 1.375 5 I CB 1.513 39.517 38.000 0.008 0.000 1.407 5 I HN 0.422 nan 8.210 nan 0.000 0.516 6 P HA 0.200 nan 4.420 nan 0.000 0.269 6 P C -2.620 174.685 177.300 0.008 0.000 1.215 6 P CA -1.120 61.981 63.100 0.003 0.000 0.780 6 P CB -0.456 31.242 31.700 -0.002 0.000 0.898 7 P HA 0.040 nan 4.420 nan 0.000 0.264 7 P C 0.913 178.225 177.300 0.020 0.000 1.193 7 P CA 0.859 63.968 63.100 0.014 0.000 0.763 7 P CB 0.043 31.750 31.700 0.012 0.000 0.810 8 G N 1.944 110.761 108.800 0.028 0.000 2.179 8 G HA2 -0.324 3.637 3.960 0.002 0.000 0.260 8 G HA3 -0.324 3.637 3.960 0.002 0.000 0.260 8 G C 0.577 175.508 174.900 0.051 0.000 0.977 8 G CA 0.265 45.389 45.100 0.041 0.000 0.641 8 G HN 0.558 nan 8.290 nan 0.000 0.533 9 L N 1.317 122.564 121.223 0.038 0.000 2.017 9 L HA 0.090 4.431 4.340 0.002 0.000 0.208 9 L C 2.781 179.686 176.870 0.059 0.000 1.073 9 L CA 3.478 58.342 54.840 0.040 0.000 0.745 9 L CB -1.155 40.917 42.059 0.021 0.000 0.894 9 L HN 0.288 nan 8.230 nan 0.000 0.432 10 T N -0.620 113.966 114.554 0.052 0.000 2.720 10 T HA -0.184 4.167 4.350 0.002 0.000 0.268 10 T C 1.696 176.444 174.700 0.079 0.000 1.037 10 T CA 1.667 63.802 62.100 0.058 0.000 1.144 10 T CB -0.264 68.631 68.868 0.044 0.000 0.864 10 T HN 0.327 nan 8.240 nan 0.000 0.444 11 E N 0.765 121.013 120.200 0.080 0.000 2.077 11 E HA -0.038 4.314 4.350 0.002 0.000 0.193 11 E C 1.997 178.685 176.600 0.147 0.000 0.989 11 E CA 0.468 56.926 56.400 0.097 0.000 0.800 11 E CB -0.486 29.264 29.700 0.082 0.000 0.746 11 E HN 0.190 nan 8.360 nan 0.000 0.452 12 L N 0.191 121.516 121.223 0.169 0.000 2.017 12 L HA -0.137 4.204 4.340 0.002 0.000 0.208 12 L C 1.975 179.028 176.870 0.305 0.000 1.073 12 L CA 1.586 56.593 54.840 0.278 0.000 0.745 12 L CB -0.466 41.740 42.059 0.245 0.000 0.894 12 L HN 0.178 nan 8.230 nan 0.000 0.432 13 L N -1.408 119.940 121.223 0.208 0.000 2.046 13 L HA -0.229 4.112 4.340 0.002 0.000 0.208 13 L C 2.570 179.545 176.870 0.175 0.000 1.077 13 L CA 1.318 56.278 54.840 0.200 0.000 0.747 13 L CB -0.607 41.529 42.059 0.128 0.000 0.896 13 L HN 0.344 nan 8.230 nan 0.000 0.432 14 Q N 0.542 120.418 119.800 0.127 0.000 2.084 14 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 14 Q C 2.113 178.156 176.000 0.071 0.000 0.978 14 Q CA 2.021 57.875 55.803 0.085 0.000 0.844 14 Q CB -0.557 28.223 28.738 0.070 0.000 0.898 14 Q HN 0.383 nan 8.270 nan 0.000 0.426 15 G N -0.688 108.183 108.800 0.118 0.000 2.421 15 G HA2 -0.312 3.649 3.960 0.002 0.000 0.216 15 G HA3 -0.312 3.649 3.960 0.002 0.000 0.216 15 G C 1.336 176.182 174.900 -0.090 0.000 1.171 15 G CA 0.904 46.084 45.100 0.133 0.000 0.775 15 G HN 0.524 nan 8.290 nan 0.000 0.543 16 Y N 1.836 121.906 120.300 -0.382 0.000 2.163 16 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 16 Y C 3.034 178.754 175.900 -0.301 0.000 1.136 16 Y CA 2.274 59.894 58.100 -0.801 0.000 1.147 16 Y CB -0.435 37.691 38.460 -0.557 0.000 0.987 16 Y HN 0.179 nan 8.280 nan 0.000 0.509 17 T N -0.356 114.112 114.554 -0.143 0.000 2.746 17 T HA -0.195 4.156 4.350 0.002 0.000 0.267 17 T C 2.008 176.587 174.700 -0.201 0.000 1.039 17 T CA 1.546 63.545 62.100 -0.167 0.000 1.142 17 T CB -0.861 68.016 68.868 0.015 0.000 0.866 17 T HN 0.289 nan 8.240 nan 0.000 0.444 18 V N 1.447 121.285 119.914 -0.128 0.000 2.515 18 V HA -0.106 4.015 4.120 0.002 0.000 0.250 18 V C 2.430 178.446 176.094 -0.131 0.000 1.058 18 V CA 1.645 63.887 62.300 -0.097 0.000 1.064 18 V CB -0.368 31.432 31.823 -0.037 0.000 0.675 18 V HN 0.351 nan 8.190 nan 0.000 0.461 19 E N -0.218 119.885 120.200 -0.162 0.000 2.152 19 E HA -0.104 4.247 4.350 0.002 0.000 0.192 19 E C 2.248 178.656 176.600 -0.319 0.000 0.983 19 E CA 1.227 57.558 56.400 -0.115 0.000 0.818 19 E CB -0.406 29.350 29.700 0.092 0.000 0.758 19 E HN 0.527 nan 8.360 nan 0.000 0.467 20 V N 1.633 121.259 119.914 -0.479 0.000 2.287 20 V HA -0.248 3.873 4.120 0.002 0.000 0.248 20 V C 2.477 178.346 176.094 -0.375 0.000 1.053 20 V CA 1.433 63.379 62.300 -0.590 0.000 1.027 20 V CB -0.491 30.997 31.823 -0.559 0.000 0.646 20 V HN 0.224 nan 8.190 nan 0.000 0.447 21 L N -0.853 120.217 121.223 -0.255 0.000 2.093 21 L HA -0.130 4.211 4.340 0.002 0.000 0.208 21 L C 2.740 179.520 176.870 -0.150 0.000 1.085 21 L CA 1.509 56.247 54.840 -0.170 0.000 0.755 21 L CB -0.564 41.425 42.059 -0.117 0.000 0.904 21 L HN 0.235 nan 8.230 nan 0.000 0.435 22 R N -0.369 120.043 120.500 -0.147 0.000 2.073 22 R HA -0.110 4.231 4.340 0.002 0.000 0.229 22 R C 2.182 178.405 176.300 -0.129 0.000 1.120 22 R CA 1.144 57.179 56.100 -0.108 0.000 0.967 22 R CB -0.061 30.196 30.300 -0.071 0.000 0.862 22 R HN 0.451 nan 8.270 nan 0.000 0.436 23 Q N -0.189 119.488 119.800 -0.205 0.000 2.391 23 Q HA 0.048 4.389 4.340 0.002 0.000 0.211 23 Q C -0.266 175.581 176.000 -0.254 0.000 0.908 23 Q CA -0.107 55.561 55.803 -0.225 0.000 0.920 23 Q CB 0.781 29.344 28.738 -0.292 0.000 1.056 23 Q HN 0.117 nan 8.270 nan 0.000 0.523 24 Q N 0.985 120.611 119.800 -0.290 0.000 2.443 24 Q HA -0.138 4.203 4.340 0.002 0.000 0.337 24 Q C -2.291 173.564 176.000 -0.242 0.000 1.401 24 Q CA 0.574 56.236 55.803 -0.235 0.000 0.943 24 Q CB -1.524 27.127 28.738 -0.145 0.000 1.177 24 Q HN 0.411 nan 8.270 nan 0.000 0.394 25 P HA 0.078 nan 4.420 nan 0.000 0.271 25 P C -1.359 175.865 177.300 -0.126 0.000 1.218 25 P CA -0.950 61.987 63.100 -0.272 0.000 0.780 25 P CB 0.283 31.707 31.700 -0.460 0.000 0.901 26 P HA -0.055 nan 4.420 nan 0.000 0.219 26 P C -0.084 177.219 177.300 0.005 0.000 1.150 26 P CA 1.330 64.418 63.100 -0.020 0.000 0.814 26 P CB 0.308 32.007 31.700 -0.001 0.000 0.787 27 D N -1.439 118.983 120.400 0.037 0.000 2.696 27 D HA 0.249 4.890 4.640 0.002 0.000 0.251 27 D C 1.144 177.523 176.300 0.132 0.000 1.188 27 D CA -0.478 53.566 54.000 0.072 0.000 0.876 27 D CB 1.235 42.083 40.800 0.079 0.000 1.334 27 D HN -0.278 nan 8.370 nan 0.000 0.540 28 L N 2.726 124.030 121.223 0.134 0.000 2.046 28 L HA -0.090 4.251 4.340 0.002 0.000 0.208 28 L C 2.049 179.106 176.870 0.312 0.000 1.077 28 L CA 0.663 55.642 54.840 0.233 0.000 0.747 28 L CB -0.245 41.932 42.059 0.198 0.000 0.896 28 L HN 0.438 nan 8.230 nan 0.000 0.432 29 V N -0.401 119.633 119.914 0.200 0.000 2.323 29 V HA -0.249 3.872 4.120 0.002 0.000 0.244 29 V C 2.122 178.320 176.094 0.175 0.000 1.041 29 V CA 1.728 64.126 62.300 0.164 0.000 1.025 29 V CB -0.457 31.426 31.823 0.100 0.000 0.656 29 V HN 0.394 nan 8.190 nan 0.000 0.451 30 D N -0.262 120.238 120.400 0.166 0.000 2.116 30 D HA -0.217 4.424 4.640 0.002 0.000 0.193 30 D C 1.883 178.310 176.300 0.212 0.000 0.998 30 D CA 1.494 55.589 54.000 0.158 0.000 0.836 30 D CB -0.361 40.523 40.800 0.139 0.000 0.951 30 D HN 0.432 nan 8.370 nan 0.000 0.449 31 F N 1.402 121.431 119.950 0.131 0.000 2.171 31 F HA -0.127 4.401 4.527 0.002 0.000 0.300 31 F C 2.187 178.148 175.800 0.269 0.000 1.090 31 F CA 1.349 59.443 58.000 0.157 0.000 1.293 31 F CB -0.316 38.744 39.000 0.099 0.000 1.013 31 F HN -0.064 nan 8.300 nan 0.000 0.486 32 A N -0.157 122.866 122.820 0.339 0.000 1.883 32 A HA -0.155 4.166 4.320 0.002 0.000 0.217 32 A C 2.341 180.061 177.584 0.227 0.000 1.186 32 A CA 2.104 54.300 52.037 0.265 0.000 0.624 32 A CB -1.416 17.687 19.000 0.171 0.000 0.822 32 A HN 0.246 nan 8.150 nan 0.000 0.444 33 V N 0.148 120.156 119.914 0.156 0.000 2.287 33 V HA -0.327 3.794 4.120 0.002 0.000 0.248 33 V C 2.452 178.582 176.094 0.060 0.000 1.053 33 V CA 2.533 64.902 62.300 0.115 0.000 1.027 33 V CB -0.982 30.888 31.823 0.079 0.000 0.646 33 V HN 0.677 nan 8.190 nan 0.000 0.447 34 E N -1.086 119.110 120.200 -0.006 0.000 2.051 34 E HA -0.250 4.101 4.350 0.002 0.000 0.192 34 E C 2.108 178.604 176.600 -0.172 0.000 0.991 34 E CA 1.751 58.106 56.400 -0.076 0.000 0.799 34 E CB -0.332 29.327 29.700 -0.068 0.000 0.748 34 E HN 0.740 nan 8.360 nan 0.000 0.449 35 Y N 0.380 120.387 120.300 -0.489 0.000 2.114 35 Y HA -0.255 4.296 4.550 0.003 0.000 0.284 35 Y C 1.818 177.468 175.900 -0.416 0.000 1.143 35 Y CA 1.733 59.468 58.100 -0.608 0.000 1.135 35 Y CB -0.294 37.610 38.460 -0.927 0.000 0.980 35 Y HN -0.036 nan 8.280 nan 0.000 0.499 36 F N -0.740 119.206 119.950 -0.007 0.000 2.325 36 F HA -0.144 4.384 4.527 0.001 0.000 0.299 36 F C 2.344 178.079 175.800 -0.109 0.000 1.090 36 F CA 1.411 59.377 58.000 -0.057 0.000 1.392 36 F CB -0.596 38.418 39.000 0.023 0.000 1.053 36 F HN -0.038 nan 8.300 nan 0.000 0.521 37 T N -0.307 114.276 114.554 0.048 0.000 2.777 37 T HA -0.125 4.226 4.350 0.002 0.000 0.266 37 T C 2.071 176.734 174.700 -0.061 0.000 1.040 37 T CA 0.990 63.090 62.100 0.000 0.000 1.141 37 T CB -0.183 68.686 68.868 0.001 0.000 0.868 37 T HN 0.178 nan 8.240 nan 0.000 0.444 38 R N 0.220 120.641 120.500 -0.132 0.000 2.083 38 R HA -0.039 4.302 4.340 0.002 0.000 0.237 38 R C 2.349 178.544 176.300 -0.174 0.000 1.137 38 R CA 1.064 57.066 56.100 -0.162 0.000 0.951 38 R CB -0.615 29.550 30.300 -0.224 0.000 0.851 38 R HN 0.218 nan 8.270 nan 0.000 0.434 39 L N 1.093 122.168 121.223 -0.246 0.000 2.046 39 L HA -0.174 4.167 4.340 0.002 0.000 0.208 39 L C 2.537 179.365 176.870 -0.070 0.000 1.077 39 L CA 1.676 56.404 54.840 -0.187 0.000 0.747 39 L CB -0.506 41.428 42.059 -0.209 0.000 0.896 39 L HN 0.075 nan 8.230 nan 0.000 0.432 40 R N -0.820 119.660 120.500 -0.032 0.000 2.096 40 R HA -0.159 4.183 4.340 0.002 0.000 0.235 40 R C 1.915 178.201 176.300 -0.023 0.000 1.127 40 R CA 1.426 57.520 56.100 -0.010 0.000 0.968 40 R CB -0.012 30.291 30.300 0.005 0.000 0.861 40 R HN 0.363 nan 8.270 nan 0.000 0.440 41 E N 0.057 120.235 120.200 -0.036 0.000 2.158 41 E HA -0.048 4.303 4.350 0.002 0.000 0.191 41 E C 1.767 178.346 176.600 -0.035 0.000 0.982 41 E CA 1.005 57.386 56.400 -0.033 0.000 0.823 41 E CB -0.083 29.596 29.700 -0.035 0.000 0.766 41 E HN 0.429 nan 8.360 nan 0.000 0.468 42 A N 1.724 124.514 122.820 -0.049 0.000 2.015 42 A HA -0.112 4.209 4.320 0.002 0.000 0.219 42 A C 1.734 179.299 177.584 -0.031 0.000 1.163 42 A CA 0.556 52.566 52.037 -0.045 0.000 0.646 42 A CB -0.159 18.803 19.000 -0.064 0.000 0.806 42 A HN 0.001 nan 8.150 nan 0.000 0.448 43 R N 0.000 120.484 120.500 -0.027 0.000 2.786 43 R HA 0.000 4.341 4.340 0.002 0.000 0.208 43 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 43 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 43 R HN 0.000 nan 8.270 nan 0.000 0.535