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 3io8_1_B DATA FIRST_RESID 54 DATA SEQUENCE PEIWIAQEFR RIGDEFNAYY ARR 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 54 P HA 0.000 nan 4.420 nan 0.000 0.216 54 P C 0.000 177.365 177.300 0.108 0.000 1.155 54 P CA 0.000 63.131 63.100 0.051 0.000 0.800 54 P CB 0.000 31.721 31.700 0.036 0.000 0.726 55 E N 1.057 121.314 120.200 0.095 0.000 2.072 55 E HA -0.273 4.078 4.350 0.001 0.000 0.218 55 E C 1.785 178.473 176.600 0.146 0.000 1.051 55 E CA 2.447 58.912 56.400 0.108 0.000 0.880 55 E CB -1.311 28.428 29.700 0.066 0.000 0.783 55 E HN 0.323 nan 8.360 nan 0.000 0.473 56 I N -0.046 120.598 120.570 0.124 0.000 2.188 56 I HA -0.337 3.834 4.170 0.001 0.000 0.246 56 I C 2.486 178.703 176.117 0.168 0.000 1.033 56 I CA 2.489 63.863 61.300 0.123 0.000 1.307 56 I CB -1.171 36.897 38.000 0.115 0.000 1.005 56 I HN 0.784 nan 8.210 nan 0.000 0.421 57 W N 1.403 122.722 121.300 0.033 0.000 2.342 57 W HA -0.249 4.411 4.660 -0.000 0.000 0.297 57 W C 2.387 178.938 176.519 0.053 0.000 1.213 57 W CA 1.417 58.782 57.345 0.035 0.000 1.251 57 W CB -0.299 29.176 29.460 0.025 0.000 1.136 57 W HN 0.115 nan 8.180 nan 0.000 0.526 58 I N 1.536 122.245 120.570 0.233 0.000 2.286 58 I HA -0.216 3.955 4.170 0.001 0.000 0.245 58 I C 2.862 179.080 176.117 0.167 0.000 1.104 58 I CA 1.911 63.323 61.300 0.187 0.000 1.397 58 I CB -1.334 36.809 38.000 0.239 0.000 1.072 58 I HN -0.076 nan 8.210 nan 0.000 0.417 59 A N -0.055 122.835 122.820 0.116 0.000 1.908 59 A HA -0.288 4.033 4.320 0.001 0.000 0.218 59 A C 2.309 179.923 177.584 0.049 0.000 1.181 59 A CA 1.802 53.890 52.037 0.084 0.000 0.627 59 A CB -0.733 18.290 19.000 0.038 0.000 0.818 59 A HN 0.504 nan 8.150 nan 0.000 0.445 60 Q N -0.670 119.107 119.800 -0.037 0.000 2.061 60 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 60 Q C 2.072 177.966 176.000 -0.176 0.000 0.984 60 Q CA 1.837 57.560 55.803 -0.132 0.000 0.846 60 Q CB -0.234 28.353 28.738 -0.252 0.000 0.902 60 Q HN 0.790 nan 8.270 nan 0.000 0.421 61 E N -0.125 119.930 120.200 -0.241 0.000 2.085 61 E HA -0.185 4.166 4.350 0.001 0.000 0.194 61 E C 1.715 178.212 176.600 -0.172 0.000 0.994 61 E CA 0.992 57.236 56.400 -0.260 0.000 0.801 61 E CB -0.143 29.399 29.700 -0.264 0.000 0.743 61 E HN 0.280 nan 8.360 nan 0.000 0.453 62 F N 0.694 120.583 119.950 -0.102 0.000 2.293 62 F HA -0.087 4.439 4.527 -0.001 0.000 0.300 62 F C 2.554 178.318 175.800 -0.061 0.000 1.086 62 F CA 0.936 58.893 58.000 -0.071 0.000 1.375 62 F CB 0.046 39.012 39.000 -0.057 0.000 1.045 62 F HN -0.131 nan 8.300 nan 0.000 0.516 63 R N 0.216 120.774 120.500 0.097 0.000 2.081 63 R HA -0.156 4.185 4.340 0.001 0.000 0.235 63 R C 2.477 178.782 176.300 0.009 0.000 1.131 63 R CA 1.347 57.473 56.100 0.043 0.000 0.960 63 R CB -0.163 30.142 30.300 0.009 0.000 0.856 63 R HN 0.164 nan 8.270 nan 0.000 0.436 64 R N 1.030 121.504 120.500 -0.043 0.000 2.070 64 R HA -0.104 4.237 4.340 0.001 0.000 0.227 64 R C 2.410 178.691 176.300 -0.032 0.000 1.147 64 R CA 2.020 58.087 56.100 -0.055 0.000 0.924 64 R CB -0.549 29.686 30.300 -0.109 0.000 0.827 64 R HN 0.410 nan 8.270 nan 0.000 0.431 65 I N -1.460 119.063 120.570 -0.079 0.000 2.423 65 I HA -0.044 4.127 4.170 0.001 0.000 0.254 65 I C 1.916 178.046 176.117 0.023 0.000 1.151 65 I CA 1.941 63.205 61.300 -0.059 0.000 1.421 65 I CB -0.877 37.022 38.000 -0.168 0.000 1.079 65 I HN 0.275 nan 8.210 nan 0.000 0.431 66 G N 0.476 109.292 108.800 0.027 0.000 2.679 66 G HA2 -0.117 3.844 3.960 0.001 0.000 0.212 66 G HA3 -0.117 3.844 3.960 0.001 0.000 0.212 66 G C 1.095 176.089 174.900 0.156 0.000 1.137 66 G CA 0.473 45.633 45.100 0.100 0.000 0.787 66 G HN 0.373 nan 8.290 nan 0.000 0.534 67 D N 0.406 120.874 120.400 0.113 0.000 2.338 67 D HA 0.018 4.659 4.640 0.001 0.000 0.224 67 D C 2.349 178.728 176.300 0.132 0.000 0.967 67 D CA 0.291 54.357 54.000 0.109 0.000 0.896 67 D CB 0.050 40.885 40.800 0.058 0.000 1.028 67 D HN 0.355 nan 8.370 nan 0.000 0.493 68 E N 0.215 120.488 120.200 0.121 0.000 2.097 68 E HA -0.203 4.148 4.350 0.001 0.000 0.196 68 E C 1.905 178.631 176.600 0.208 0.000 1.000 68 E CA 0.738 57.215 56.400 0.128 0.000 0.804 68 E CB -0.188 29.571 29.700 0.099 0.000 0.740 68 E HN 0.196 nan 8.360 nan 0.000 0.454 69 F N 2.088 122.098 119.950 0.099 0.000 2.051 69 F HA -0.229 4.299 4.527 0.003 0.000 0.296 69 F C 2.288 178.267 175.800 0.299 0.000 1.122 69 F CA 1.969 60.084 58.000 0.193 0.000 1.201 69 F CB -0.500 38.594 39.000 0.157 0.000 0.978 69 F HN -0.062 nan 8.300 nan 0.000 0.472 70 N N 0.236 119.155 118.700 0.364 0.000 2.094 70 N HA -0.231 4.510 4.740 0.001 0.000 0.191 70 N C 1.779 177.389 175.510 0.167 0.000 1.023 70 N CA 1.726 54.922 53.050 0.244 0.000 0.857 70 N CB -0.435 38.157 38.487 0.175 0.000 1.013 70 N HN 0.320 nan 8.380 nan 0.000 0.426 71 A N -0.674 122.225 122.820 0.132 0.000 1.908 71 A HA -0.187 4.134 4.320 0.001 0.000 0.218 71 A C 2.179 179.780 177.584 0.028 0.000 1.181 71 A CA 1.528 53.606 52.037 0.069 0.000 0.627 71 A CB -1.304 17.732 19.000 0.061 0.000 0.818 71 A HN 0.602 nan 8.150 nan 0.000 0.445 72 Y N -0.778 119.454 120.300 -0.113 0.000 2.070 72 Y HA -0.289 4.263 4.550 0.003 0.000 0.280 72 Y C 2.138 177.827 175.900 -0.351 0.000 1.148 72 Y CA 2.323 60.239 58.100 -0.306 0.000 1.125 72 Y CB -0.497 37.629 38.460 -0.558 0.000 0.975 72 Y HN 0.388 nan 8.280 nan 0.000 0.492 73 Y N -0.709 119.545 120.300 -0.076 0.000 2.516 73 Y HA 0.081 4.632 4.550 0.001 0.000 0.291 73 Y C 2.348 178.183 175.900 -0.107 0.000 1.131 73 Y CA 0.503 58.534 58.100 -0.115 0.000 1.281 73 Y CB -0.644 37.781 38.460 -0.058 0.000 1.013 73 Y HN 0.239 nan 8.280 nan 0.000 0.554 74 A N 0.418 123.265 122.820 0.045 0.000 1.930 74 A HA -0.100 4.221 4.320 0.001 0.000 0.215 74 A C 2.157 179.709 177.584 -0.053 0.000 1.176 74 A CA 0.952 52.995 52.037 0.010 0.000 0.632 74 A CB -0.312 18.705 19.000 0.027 0.000 0.819 74 A HN 0.359 nan 8.150 nan 0.000 0.445 75 R N -0.420 120.008 120.500 -0.120 0.000 2.148 75 R HA 0.000 4.341 4.340 0.001 0.000 0.223 75 R C 1.617 177.809 176.300 -0.181 0.000 1.088 75 R CA 0.704 56.714 56.100 -0.151 0.000 0.985 75 R CB -0.192 29.993 30.300 -0.192 0.000 0.880 75 R HN 0.609 nan 8.270 nan 0.000 0.451 76 R N 0.000 120.360 120.500 -0.233 0.000 2.786 76 R HA 0.000 4.341 4.340 0.001 0.000 0.208 76 R CA 0.000 55.978 56.100 -0.204 0.000 0.921 76 R CB 0.000 30.143 30.300 -0.261 0.000 0.687 76 R HN 0.000 nan 8.270 nan 0.000 0.535