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 2wh6_1_B DATA FIRST_RESID 51 DATA SEQUENCE DMRPEIWIAQ ELRRIGDEFN AY 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 51 D HA 0.000 nan 4.640 nan 0.000 0.175 51 D C 0.000 176.313 176.300 0.022 0.000 2.045 51 D CA 0.000 54.009 54.000 0.014 0.000 0.868 51 D CB 0.000 40.806 40.800 0.010 0.000 0.688 52 M N 1.164 120.777 119.600 0.023 0.000 2.561 52 M HA 0.343 4.824 4.480 0.001 0.000 0.238 52 M C 1.478 177.804 176.300 0.043 0.000 1.131 52 M CA 0.556 55.873 55.300 0.029 0.000 1.046 52 M CB -0.208 32.406 32.600 0.023 0.000 1.532 52 M HN 0.069 nan 8.290 nan 0.000 0.497 53 R N -0.019 120.506 120.500 0.043 0.000 2.081 53 R HA -0.115 4.226 4.340 0.001 0.000 0.235 53 R C -0.690 175.673 176.300 0.104 0.000 1.131 53 R CA 1.381 57.515 56.100 0.058 0.000 0.960 53 R CB -1.823 28.495 30.300 0.030 0.000 0.856 53 R HN 0.280 nan 8.270 nan 0.000 0.436 54 P HA -0.197 nan 4.420 nan 0.000 0.215 54 P C 0.752 178.163 177.300 0.185 0.000 1.153 54 P CA 1.311 64.517 63.100 0.176 0.000 0.853 54 P CB -0.073 31.703 31.700 0.126 0.000 0.788 55 E N 0.043 120.306 120.200 0.104 0.000 2.150 55 E HA -0.159 4.192 4.350 0.001 0.000 0.193 55 E C 2.106 178.743 176.600 0.061 0.000 0.985 55 E CA 1.088 57.526 56.400 0.064 0.000 0.814 55 E CB -1.279 28.443 29.700 0.035 0.000 0.752 55 E HN 0.371 nan 8.360 nan 0.000 0.466 56 I N -1.091 119.531 120.570 0.087 0.000 2.353 56 I HA -0.096 4.075 4.170 0.001 0.000 0.248 56 I C 2.352 178.546 176.117 0.129 0.000 1.119 56 I CA 0.977 62.327 61.300 0.083 0.000 1.417 56 I CB -0.312 37.732 38.000 0.073 0.000 1.078 56 I HN 0.076 nan 8.210 nan 0.000 0.421 57 W N 1.787 123.084 121.300 -0.005 0.000 2.381 57 W HA -0.100 4.560 4.660 0.000 0.000 0.301 57 W C 2.154 178.669 176.519 -0.007 0.000 1.205 57 W CA 2.101 59.443 57.345 -0.006 0.000 1.285 57 W CB -0.436 29.021 29.460 -0.005 0.000 1.133 57 W HN 0.158 nan 8.180 nan 0.000 0.521 58 I N 0.930 121.405 120.570 -0.158 0.000 2.163 58 I HA -0.351 3.820 4.170 0.001 0.000 0.243 58 I C 2.625 178.575 176.117 -0.279 0.000 1.085 58 I CA 1.809 62.893 61.300 -0.360 0.000 1.347 58 I CB -1.185 36.724 38.000 -0.152 0.000 1.044 58 I HN 0.082 nan 8.210 nan 0.000 0.408 59 A N 0.102 122.838 122.820 -0.139 0.000 1.933 59 A HA -0.258 4.063 4.320 0.001 0.000 0.218 59 A C 2.252 179.768 177.584 -0.113 0.000 1.175 59 A CA 1.574 53.548 52.037 -0.104 0.000 0.628 59 A CB -0.636 18.335 19.000 -0.049 0.000 0.814 59 A HN 0.491 nan 8.150 nan 0.000 0.444 60 Q N -0.590 119.147 119.800 -0.105 0.000 2.061 60 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 60 Q C 2.009 177.921 176.000 -0.146 0.000 0.984 60 Q CA 1.562 57.317 55.803 -0.081 0.000 0.846 60 Q CB -0.208 28.532 28.738 0.002 0.000 0.902 60 Q HN 0.621 nan 8.270 nan 0.000 0.421 61 E N 0.608 120.628 120.200 -0.299 0.000 2.077 61 E HA -0.138 4.213 4.350 0.001 0.000 0.193 61 E C 2.126 178.602 176.600 -0.206 0.000 0.989 61 E CA 0.893 57.108 56.400 -0.308 0.000 0.800 61 E CB -0.134 29.233 29.700 -0.555 0.000 0.746 61 E HN 0.397 nan 8.360 nan 0.000 0.452 62 L N 0.384 121.487 121.223 -0.200 0.000 2.109 62 L HA -0.091 4.250 4.340 0.001 0.000 0.207 62 L C 2.654 179.462 176.870 -0.103 0.000 1.086 62 L CA 0.782 55.536 54.840 -0.144 0.000 0.760 62 L CB -0.321 41.656 42.059 -0.137 0.000 0.910 62 L HN 0.026 nan 8.230 nan 0.000 0.437 63 R N 0.106 120.553 120.500 -0.089 0.000 2.083 63 R HA -0.162 4.179 4.340 0.001 0.000 0.237 63 R C 2.450 178.721 176.300 -0.048 0.000 1.137 63 R CA 1.414 57.479 56.100 -0.058 0.000 0.951 63 R CB -0.349 29.924 30.300 -0.044 0.000 0.851 63 R HN 0.364 nan 8.270 nan 0.000 0.434 64 R N 0.458 120.924 120.500 -0.056 0.000 2.083 64 R HA -0.109 4.232 4.340 0.001 0.000 0.237 64 R C 2.392 178.665 176.300 -0.045 0.000 1.137 64 R CA 1.538 57.612 56.100 -0.042 0.000 0.951 64 R CB -0.457 29.817 30.300 -0.044 0.000 0.851 64 R HN 0.226 nan 8.270 nan 0.000 0.434 65 I N 0.020 120.551 120.570 -0.066 0.000 2.179 65 I HA -0.204 3.967 4.170 0.001 0.000 0.242 65 I C 2.568 178.665 176.117 -0.033 0.000 1.088 65 I CA 1.538 62.800 61.300 -0.064 0.000 1.357 65 I CB -0.676 37.272 38.000 -0.085 0.000 1.051 65 I HN 0.350 nan 8.210 nan 0.000 0.409 66 G N 0.405 109.180 108.800 -0.042 0.000 2.422 66 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 66 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 66 G C 1.219 176.145 174.900 0.043 0.000 1.146 66 G CA 0.981 46.069 45.100 -0.021 0.000 0.769 66 G HN 0.301 nan 8.290 nan 0.000 0.547 67 D N 0.697 121.108 120.400 0.019 0.000 2.144 67 D HA -0.043 4.598 4.640 0.001 0.000 0.200 67 D C 2.492 178.816 176.300 0.039 0.000 0.978 67 D CA 0.696 54.715 54.000 0.032 0.000 0.833 67 D CB -0.197 40.610 40.800 0.012 0.000 0.961 67 D HN 0.389 nan 8.370 nan 0.000 0.470 68 E N 0.120 120.325 120.200 0.009 0.000 2.077 68 E HA -0.178 4.173 4.350 0.001 0.000 0.193 68 E C 2.066 178.637 176.600 -0.048 0.000 0.989 68 E CA 0.469 56.847 56.400 -0.036 0.000 0.800 68 E CB -0.399 29.238 29.700 -0.105 0.000 0.746 68 E HN 0.340 nan 8.360 nan 0.000 0.452 69 F N 2.860 122.715 119.950 -0.158 0.000 2.134 69 F HA -0.137 4.391 4.527 0.001 0.000 0.299 69 F C 1.819 177.640 175.800 0.034 0.000 1.097 69 F CA 1.108 59.038 58.000 -0.117 0.000 1.264 69 F CB -0.091 38.854 39.000 -0.092 0.000 1.001 69 F HN -0.096 nan 8.300 nan 0.000 0.479 70 N N 0.717 119.582 118.700 0.275 0.000 2.586 70 N HA -0.127 4.614 4.740 0.001 0.000 0.191 70 N C 0.419 175.977 175.510 0.081 0.000 1.085 70 N CA 1.061 54.223 53.050 0.187 0.000 0.921 70 N CB -0.386 38.180 38.487 0.132 0.000 0.954 70 N HN 0.330 nan 8.380 nan 0.000 0.448 71 A N -0.695 122.159 122.820 0.057 0.000 3.113 71 A HA 0.442 4.763 4.320 0.001 0.000 0.307 71 A C -0.721 176.922 177.584 0.099 0.000 1.025 71 A CA -0.427 51.642 52.037 0.053 0.000 1.012 71 A CB 0.177 19.212 19.000 0.059 0.000 1.085 71 A HN 0.223 nan 8.150 nan 0.000 0.519 72 Y N 0.000 120.137 120.300 -0.272 0.000 2.660 72 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 72 Y CA 0.000 57.858 58.100 -0.404 0.000 1.940 72 Y CB 0.000 38.073 38.460 -0.645 0.000 1.050 72 Y HN 0.000 nan 8.280 nan 0.000 0.758