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 3bl2_1_D DATA FIRST_RESID 106 DATA SEQUENCE TMENLSRRLK VTGDLFDIM 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 106 T HA 0.000 nan 4.350 nan 0.000 0.228 106 T C 0.000 174.699 174.700 -0.002 0.000 1.109 106 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 106 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 107 M N 1.986 121.584 119.600 -0.002 0.000 2.175 107 M HA 0.248 4.728 4.480 0.000 0.000 0.264 107 M C 1.673 177.971 176.300 -0.003 0.000 1.063 107 M CA 2.023 57.321 55.300 -0.003 0.000 1.119 107 M CB -0.182 32.416 32.600 -0.004 0.000 1.377 107 M HN 0.330 nan 8.290 nan 0.000 0.415 108 E N -0.405 119.793 120.200 -0.002 0.000 2.051 108 E HA -0.212 4.138 4.350 0.000 0.000 0.192 108 E C 1.724 178.324 176.600 -0.001 0.000 0.991 108 E CA 1.596 57.995 56.400 -0.002 0.000 0.799 108 E CB -0.388 29.312 29.700 -0.001 0.000 0.748 108 E HN 0.585 nan 8.360 nan 0.000 0.449 109 N N 0.563 119.262 118.700 -0.001 0.000 2.166 109 N HA -0.142 4.598 4.740 0.000 0.000 0.186 109 N C 1.662 177.171 175.510 -0.000 0.000 1.019 109 N CA 0.515 53.565 53.050 0.000 0.000 0.856 109 N CB -0.090 38.397 38.487 0.001 0.000 0.993 109 N HN 0.037 nan 8.380 nan 0.000 0.426 110 L N 0.156 121.378 121.223 -0.002 0.000 2.046 110 L HA -0.040 4.300 4.340 0.000 0.000 0.208 110 L C 2.211 179.079 176.870 -0.005 0.000 1.077 110 L CA 1.542 56.380 54.840 -0.003 0.000 0.747 110 L CB -1.170 40.886 42.059 -0.005 0.000 0.896 110 L HN 0.098 nan 8.230 nan 0.000 0.432 111 S N -0.598 115.099 115.700 -0.005 0.000 2.359 111 S HA -0.275 4.195 4.470 0.000 0.000 0.224 111 S C 2.336 176.934 174.600 -0.003 0.000 1.035 111 S CA 1.600 59.796 58.200 -0.006 0.000 1.018 111 S CB -0.402 62.794 63.200 -0.005 0.000 0.876 111 S HN 0.569 nan 8.310 nan 0.000 0.448 112 R N 0.360 120.859 120.500 -0.001 0.000 2.073 112 R HA -0.023 4.317 4.340 0.000 0.000 0.234 112 R C 2.572 178.874 176.300 0.004 0.000 1.134 112 R CA 1.536 57.637 56.100 0.002 0.000 0.952 112 R CB -0.205 30.096 30.300 0.002 0.000 0.850 112 R HN 0.400 nan 8.270 nan 0.000 0.433 113 R N 0.110 120.613 120.500 0.003 0.000 2.092 113 R HA -0.061 4.279 4.340 0.000 0.000 0.231 113 R C 2.387 178.691 176.300 0.007 0.000 1.119 113 R CA 1.195 57.299 56.100 0.006 0.000 0.970 113 R CB -0.271 30.032 30.300 0.005 0.000 0.864 113 R HN 0.272 nan 8.270 nan 0.000 0.440 114 L N 0.813 122.036 121.223 -0.001 0.000 2.141 114 L HA -0.148 4.192 4.340 0.000 0.000 0.209 114 L C 2.224 179.092 176.870 -0.004 0.000 1.094 114 L CA 1.366 56.201 54.840 -0.008 0.000 0.763 114 L CB -0.254 41.794 42.059 -0.019 0.000 0.908 114 L HN 0.134 nan 8.230 nan 0.000 0.437 115 K N -0.472 119.928 120.400 0.001 0.000 2.057 115 K HA -0.111 4.209 4.320 0.000 0.000 0.206 115 K C 2.081 178.692 176.600 0.018 0.000 1.050 115 K CA 1.021 57.312 56.287 0.006 0.000 0.935 115 K CB -0.238 32.265 32.500 0.005 0.000 0.715 115 K HN 0.068 nan 8.250 nan 0.000 0.439 116 V N 1.552 121.478 119.914 0.019 0.000 2.255 116 V HA -0.271 3.849 4.120 0.000 0.000 0.247 116 V C 2.191 178.311 176.094 0.043 0.000 1.051 116 V CA 2.231 64.547 62.300 0.027 0.000 1.018 116 V CB -0.638 31.198 31.823 0.022 0.000 0.641 116 V HN 0.423 nan 8.190 nan 0.000 0.445 117 T N 0.076 114.657 114.554 0.045 0.000 2.708 117 T HA -0.131 4.219 4.350 0.000 0.000 0.266 117 T C 1.876 176.643 174.700 0.111 0.000 1.037 117 T CA 1.542 63.686 62.100 0.074 0.000 1.146 117 T CB -0.751 68.150 68.868 0.054 0.000 0.865 117 T HN 0.621 nan 8.240 nan 0.000 0.435 118 G N 1.697 110.531 108.800 0.057 0.000 2.421 118 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 118 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 118 G C 1.305 176.275 174.900 0.117 0.000 1.171 118 G CA 0.987 46.117 45.100 0.050 0.000 0.775 118 G HN 0.378 nan 8.290 nan 0.000 0.543 119 D N 0.427 120.875 120.400 0.079 0.000 2.144 119 D HA -0.037 4.603 4.640 0.000 0.000 0.200 119 D C 2.575 178.928 176.300 0.087 0.000 0.978 119 D CA 0.462 54.505 54.000 0.073 0.000 0.833 119 D CB -0.217 40.609 40.800 0.044 0.000 0.961 119 D HN 0.303 nan 8.370 nan 0.000 0.470 120 L N -0.419 120.858 121.223 0.090 0.000 2.313 120 L HA -0.035 4.305 4.340 0.000 0.000 0.214 120 L C 2.125 179.045 176.870 0.083 0.000 1.119 120 L CA 0.071 54.952 54.840 0.068 0.000 0.809 120 L CB -0.239 41.852 42.059 0.054 0.000 0.933 120 L HN -0.056 nan 8.230 nan 0.000 0.449 121 F N 1.542 121.492 119.950 -0.000 0.000 2.010 121 F HA -0.294 4.233 4.527 -0.000 0.000 0.296 121 F C 2.180 177.980 175.800 -0.000 0.000 1.146 121 F CA 2.021 60.021 58.000 -0.000 0.000 1.181 121 F CB -0.236 38.764 39.000 -0.000 0.000 0.965 121 F HN 0.084 nan 8.300 nan 0.000 0.480 122 D N 0.783 121.339 120.400 0.260 0.000 2.549 122 D HA -0.266 4.374 4.640 0.000 0.000 0.199 122 D C 1.102 177.378 176.300 -0.040 0.000 1.034 122 D CA 2.264 56.341 54.000 0.127 0.000 0.880 122 D CB -0.740 40.132 40.800 0.120 0.000 1.044 122 D HN 0.284 nan 8.370 nan 0.000 0.469 123 I N 0.763 121.317 120.570 -0.027 0.000 2.268 123 I HA 0.174 4.344 4.170 0.000 0.000 0.298 123 I C 0.485 176.547 176.117 -0.091 0.000 1.185 123 I CA 0.011 61.281 61.300 -0.051 0.000 1.548 123 I CB -0.458 37.529 38.000 -0.021 0.000 1.492 123 I HN 0.112 nan 8.210 nan 0.000 0.711 124 M N 0.000 119.501 119.600 -0.166 0.000 2.572 124 M HA 0.000 4.480 4.480 0.000 0.000 0.227 124 M CA 0.000 55.185 55.300 -0.191 0.000 0.988 124 M CB 0.000 32.492 32.600 -0.179 0.000 1.302 124 M HN 0.000 nan 8.290 nan 0.000 0.411