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 1nwd_4_C DATA FIRST_RESID 1 DATA SEQUENCE GSHKKTDSEV QLEMITAWKK FVEEKKKK 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 3.969 3.960 0.016 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 S N 1.698 117.423 115.700 0.042 0.000 5.084 2 S HA 0.028 4.510 4.470 0.020 0.000 0.156 2 S C -0.546 174.089 174.600 0.059 0.000 1.073 2 S CA -0.286 57.938 58.200 0.040 0.000 1.336 2 S CB 0.902 64.126 63.200 0.039 0.000 1.919 2 S HN -0.161 8.183 8.310 0.057 0.000 0.624 3 H N 5.868 124.934 119.070 -0.006 0.000 3.046 3 H HA 0.057 4.608 4.556 -0.007 0.000 0.303 3 H C -0.358 174.965 175.328 -0.008 0.000 1.002 3 H CA 0.188 56.232 56.048 -0.007 0.000 1.460 3 H CB 0.516 30.274 29.762 -0.007 0.000 1.493 3 H HN -0.144 8.243 8.280 0.178 0.000 0.559 4 K N 5.637 126.096 120.400 0.098 0.000 2.363 4 K HA -0.030 4.337 4.320 0.078 0.000 0.289 4 K C -0.680 176.041 176.600 0.203 0.000 1.063 4 K CA 0.444 56.789 56.287 0.097 0.000 0.967 4 K CB 0.176 32.673 32.500 -0.005 0.000 0.987 4 K HN 0.230 8.389 8.250 -0.151 0.000 0.473 5 K N 5.711 126.192 120.400 0.134 0.000 2.954 5 K HA 0.289 4.663 4.320 0.090 0.000 0.171 5 K C -1.139 175.483 176.600 0.036 0.000 1.079 5 K CA -0.486 55.850 56.287 0.083 0.000 0.908 5 K CB 0.278 32.801 32.500 0.039 0.000 1.142 5 K HN 0.439 8.746 8.250 0.095 0.000 0.613 6 T N -0.638 113.932 114.554 0.028 0.000 2.881 6 T HA 0.346 4.703 4.350 0.011 0.000 0.278 6 T C 0.870 175.572 174.700 0.003 0.000 0.982 6 T CA -2.378 59.729 62.100 0.012 0.000 0.989 6 T CB 1.800 70.672 68.868 0.007 0.000 1.058 6 T HN -0.537 7.723 8.240 0.033 0.000 0.529 7 D N 1.002 121.402 120.400 -0.002 0.000 2.117 7 D HA -0.193 4.442 4.640 -0.007 0.000 0.197 7 D C 2.187 178.478 176.300 -0.014 0.000 0.987 7 D CA 3.328 57.324 54.000 -0.007 0.000 0.829 7 D CB -0.387 40.411 40.800 -0.004 0.000 0.961 7 D HN 0.480 8.850 8.370 0.000 0.000 0.460 8 S N -0.173 115.519 115.700 -0.014 0.000 2.370 8 S HA -0.265 4.189 4.470 -0.025 0.000 0.226 8 S C 2.101 176.683 174.600 -0.031 0.000 1.033 8 S CA 3.028 61.215 58.200 -0.022 0.000 1.011 8 S CB -0.610 62.580 63.200 -0.017 0.000 0.852 8 S HN -0.041 8.264 8.310 -0.009 0.000 0.457 9 E N 1.371 121.558 120.200 -0.022 0.000 2.085 9 E HA -0.288 4.044 4.350 -0.030 0.000 0.194 9 E C 2.151 178.729 176.600 -0.037 0.000 0.994 9 E CA 2.663 59.049 56.400 -0.023 0.000 0.801 9 E CB -0.592 29.106 29.700 -0.002 0.000 0.743 9 E HN -0.766 7.587 8.360 -0.012 0.000 0.453 10 V N -0.173 119.720 119.914 -0.034 0.000 2.287 10 V HA -0.449 3.645 4.120 -0.042 0.000 0.248 10 V C 2.284 178.328 176.094 -0.083 0.000 1.053 10 V CA 3.979 66.251 62.300 -0.046 0.000 1.027 10 V CB -0.401 31.402 31.823 -0.032 0.000 0.646 10 V HN -0.707 7.468 8.190 -0.024 0.000 0.447 11 Q N -1.195 118.553 119.800 -0.087 0.000 2.135 11 Q HA -0.417 3.825 4.340 -0.163 0.000 0.204 11 Q C 2.727 178.618 176.000 -0.182 0.000 0.981 11 Q CA 3.139 58.861 55.803 -0.134 0.000 0.856 11 Q CB -0.234 28.447 28.738 -0.094 0.000 0.902 11 Q HN -0.781 7.452 8.270 -0.061 0.000 0.425 12 L N 0.065 121.212 121.223 -0.126 0.000 1.989 12 L HA -0.388 3.872 4.340 -0.133 0.000 0.211 12 L C 2.048 178.830 176.870 -0.146 0.000 1.071 12 L CA 3.550 58.316 54.840 -0.122 0.000 0.749 12 L CB -0.172 41.842 42.059 -0.075 0.000 0.890 12 L HN -0.132 7.960 8.230 -0.091 0.083 0.431 13 E N -1.979 118.148 120.200 -0.122 0.000 2.204 13 E HA -0.325 3.966 4.350 -0.097 0.000 0.194 13 E C 2.820 179.317 176.600 -0.172 0.000 0.989 13 E CA 2.565 58.897 56.400 -0.113 0.000 0.824 13 E CB -0.496 29.163 29.700 -0.068 0.000 0.756 13 E HN -0.346 7.954 8.360 -0.099 0.000 0.477 14 M N 0.628 120.081 119.600 -0.244 0.000 2.200 14 M HA -0.224 4.106 4.480 -0.249 0.000 0.265 14 M C 2.212 178.034 176.300 -0.798 0.000 1.066 14 M CA 2.459 57.535 55.300 -0.374 0.000 1.127 14 M CB -0.365 32.056 32.600 -0.300 0.000 1.379 14 M HN -0.136 7.908 8.290 -0.216 0.116 0.420 15 I N -0.581 119.513 120.570 -0.793 0.000 2.202 15 I HA -0.556 2.652 4.170 -1.603 0.000 0.242 15 I C 1.473 177.378 176.117 -0.354 0.000 1.091 15 I CA 4.185 64.986 61.300 -0.831 0.000 1.368 15 I CB -0.296 37.417 38.000 -0.480 0.000 1.058 15 I HN 0.138 8.027 8.210 -0.534 0.000 0.410 16 T N 1.711 116.132 114.554 -0.221 0.000 2.759 16 T HA -0.502 3.806 4.350 -0.070 0.000 0.269 16 T C 1.734 176.399 174.700 -0.058 0.000 1.042 16 T CA 4.950 66.988 62.100 -0.103 0.000 1.140 16 T CB -0.269 68.551 68.868 -0.081 0.000 0.864 16 T HN -0.283 7.816 8.240 -0.235 0.000 0.455 17 A N 0.606 123.380 122.820 -0.077 0.000 1.972 17 A HA -0.167 4.188 4.320 0.059 0.000 0.219 17 A C 1.685 179.406 177.584 0.228 0.000 1.169 17 A CA 2.919 54.984 52.037 0.047 0.000 0.635 17 A CB -1.073 17.948 19.000 0.035 0.000 0.810 17 A HN 0.046 7.900 8.150 -0.169 0.194 0.446 18 W N -2.496 118.842 121.300 0.063 0.000 2.354 18 W HA -0.309 4.544 4.660 0.323 0.000 0.315 18 W C 2.295 178.550 176.519 -0.440 0.000 1.206 18 W CA 1.071 58.410 57.345 -0.010 0.000 1.290 18 W CB -0.927 28.563 29.460 0.050 0.000 1.152 18 W HN -0.638 7.418 8.180 -0.006 0.121 0.489 19 K N -2.109 118.281 120.400 -0.018 0.000 2.218 19 K HA -0.478 3.728 4.320 -0.191 0.000 0.205 19 K C 2.462 178.977 176.600 -0.141 0.000 1.046 19 K CA 3.430 59.645 56.287 -0.120 0.000 0.933 19 K CB -0.613 31.861 32.500 -0.043 0.000 0.728 19 K HN -0.586 7.722 8.250 0.097 0.000 0.454 20 K N -0.098 120.266 120.400 -0.060 0.000 2.007 20 K HA -0.239 4.073 4.320 -0.013 0.000 0.206 20 K C 2.172 178.787 176.600 0.025 0.000 1.047 20 K CA 2.837 59.123 56.287 -0.001 0.000 0.937 20 K CB -0.254 32.278 32.500 0.053 0.000 0.718 20 K HN -0.417 7.688 8.250 -0.009 0.140 0.438 21 F N -0.973 119.026 119.950 0.081 0.000 2.134 21 F HA -0.045 4.650 4.527 0.049 -0.138 0.299 21 F C 1.803 177.632 175.800 0.048 0.000 1.097 21 F CA 1.760 59.798 58.000 0.063 0.000 1.264 21 F CB -1.296 37.746 39.000 0.069 0.000 1.001 21 F HN -0.527 7.863 8.300 0.150 0.000 0.479 22 V N 1.615 121.128 119.914 -0.667 0.000 2.252 22 V HA -0.609 3.355 4.120 -0.261 0.000 0.249 22 V C 1.762 177.788 176.094 -0.113 0.000 1.056 22 V CA 5.265 67.329 62.300 -0.395 0.000 1.022 22 V CB -0.671 30.872 31.823 -0.466 0.000 0.641 22 V HN -0.266 7.259 8.190 -1.109 0.000 0.445 23 E N -0.834 119.311 120.200 -0.092 0.000 2.058 23 E HA -0.384 3.948 4.350 -0.030 0.000 0.194 23 E C 1.388 177.995 176.600 0.011 0.000 0.997 23 E CA 2.560 58.942 56.400 -0.030 0.000 0.801 23 E CB -0.307 29.377 29.700 -0.026 0.000 0.746 23 E HN -0.543 7.735 8.360 -0.137 0.000 0.450 24 E N -2.206 118.019 120.200 0.041 0.000 2.047 24 E HA -0.308 4.070 4.350 0.046 0.000 0.191 24 E C 2.866 179.510 176.600 0.073 0.000 0.987 24 E CA 2.143 58.581 56.400 0.065 0.000 0.799 24 E CB 0.201 29.957 29.700 0.094 0.000 0.752 24 E HN -0.349 7.965 8.360 0.043 0.072 0.449 25 K N -0.957 119.508 120.400 0.108 0.000 1.973 25 K HA -0.192 4.181 4.320 0.089 0.000 0.212 25 K C 2.100 178.738 176.600 0.063 0.000 1.047 25 K CA 1.570 57.919 56.287 0.105 0.000 0.937 25 K CB 0.354 32.959 32.500 0.175 0.000 0.721 25 K HN -0.037 8.299 8.250 0.144 0.000 0.440 26 K N -0.308 120.121 120.400 0.049 0.000 2.307 26 K HA 0.035 4.372 4.320 0.027 0.000 0.240 26 K C -1.537 175.073 176.600 0.017 0.000 1.214 26 K CA -0.613 55.689 56.287 0.026 0.000 1.149 26 K CB -1.097 31.413 32.500 0.015 0.000 1.668 26 K HN -0.511 7.771 8.250 0.053 0.000 0.314 27 K N 1.995 122.408 120.400 0.021 0.000 2.293 27 K HA 0.185 4.511 4.320 0.011 0.000 0.267 27 K C -0.499 176.109 176.600 0.013 0.000 1.010 27 K CA -1.122 55.175 56.287 0.015 0.000 0.875 27 K CB 1.308 33.819 32.500 0.020 0.000 1.106 27 K HN -0.706 7.510 8.250 0.026 0.049 0.450 28 K N 0.000 120.405 120.400 0.009 0.000 2.780 28 K HA 0.000 4.325 4.320 0.008 0.000 0.191 28 K CA 0.000 56.291 56.287 0.007 0.000 0.838 28 K CB 0.000 32.503 32.500 0.005 0.000 1.064 28 K HN 0.000 8.254 8.250 0.007 0.000 0.543