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 3bxk_1_B DATA FIRST_RESID 1960 DATA SEQUENCE KIYAAMMIME YYRQSKA 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 1960 K HA 0.000 nan 4.320 nan 0.000 0.191 1960 K C 0.000 176.633 176.600 0.056 0.000 0.988 1960 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1960 K CB 0.000 32.518 32.500 0.030 0.000 1.064 1961 I N 1.727 122.337 120.570 0.067 0.000 2.454 1961 I HA -0.210 3.960 4.170 -0.001 0.000 0.254 1961 I C 1.880 178.059 176.117 0.103 0.000 1.156 1961 I CA 1.516 62.857 61.300 0.068 0.000 1.433 1961 I CB 0.008 38.047 38.000 0.065 0.000 1.082 1961 I HN 0.492 nan 8.210 nan 0.000 0.432 1962 Y N 1.616 121.920 120.300 0.008 0.000 2.293 1962 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 1962 Y C 2.315 178.222 175.900 0.012 0.000 1.137 1962 Y CA 1.063 59.170 58.100 0.011 0.000 1.202 1962 Y CB -0.543 37.923 38.460 0.009 0.000 0.990 1962 Y HN 0.242 nan 8.280 nan 0.000 0.537 1963 A N 0.486 123.243 122.820 -0.105 0.000 1.908 1963 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 1963 A C 2.471 179.956 177.584 -0.165 0.000 1.181 1963 A CA 1.995 53.929 52.037 -0.171 0.000 0.627 1963 A CB -1.458 17.505 19.000 -0.062 0.000 0.818 1963 A HN 0.556 nan 8.150 nan 0.000 0.445 1964 A N -0.928 121.837 122.820 -0.092 0.000 1.933 1964 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 1964 A C 2.231 179.771 177.584 -0.072 0.000 1.175 1964 A CA 1.851 53.850 52.037 -0.064 0.000 0.628 1964 A CB -0.509 18.474 19.000 -0.029 0.000 0.814 1964 A HN 0.521 nan 8.150 nan 0.000 0.444 1965 M N -0.489 119.054 119.600 -0.096 0.000 2.065 1965 M HA -0.226 4.254 4.480 -0.001 0.000 0.259 1965 M C 2.429 178.646 176.300 -0.139 0.000 1.069 1965 M CA 2.454 57.706 55.300 -0.079 0.000 1.110 1965 M CB -0.494 32.108 32.600 0.004 0.000 1.328 1965 M HN 0.695 nan 8.290 nan 0.000 0.405 1966 M N -1.409 117.992 119.600 -0.332 0.000 2.254 1966 M HA -0.047 4.433 4.480 -0.001 0.000 0.265 1966 M C 1.801 178.068 176.300 -0.055 0.000 1.066 1966 M CA 1.616 56.778 55.300 -0.229 0.000 1.123 1966 M CB -0.785 31.592 32.600 -0.372 0.000 1.388 1966 M HN 0.140 nan 8.290 nan 0.000 0.425 1967 I N 0.359 120.895 120.570 -0.058 0.000 2.361 1967 I HA -0.239 3.930 4.170 -0.001 0.000 0.251 1967 I C 2.600 178.805 176.117 0.147 0.000 1.133 1967 I CA 1.387 62.708 61.300 0.036 0.000 1.413 1967 I CB -0.229 37.761 38.000 -0.018 0.000 1.073 1967 I HN 0.375 nan 8.210 nan 0.000 0.424 1968 M N -0.014 119.643 119.600 0.095 0.000 2.193 1968 M HA -0.134 4.346 4.480 -0.001 0.000 0.265 1968 M C 2.195 178.603 176.300 0.181 0.000 1.071 1968 M CA 1.526 56.924 55.300 0.163 0.000 1.140 1968 M CB -0.260 32.399 32.600 0.098 0.000 1.369 1968 M HN 0.002 nan 8.290 nan 0.000 0.423 1969 E N -0.624 119.640 120.200 0.107 0.000 2.049 1969 E HA -0.282 4.067 4.350 -0.001 0.000 0.198 1969 E C 2.013 178.673 176.600 0.099 0.000 1.007 1969 E CA 1.820 58.269 56.400 0.082 0.000 0.809 1969 E CB -0.625 29.113 29.700 0.063 0.000 0.749 1969 E HN 0.670 nan 8.360 nan 0.000 0.450 1970 Y N 0.016 120.336 120.300 0.033 0.000 2.165 1970 Y HA -0.329 4.220 4.550 -0.001 0.000 0.286 1970 Y C 2.366 178.311 175.900 0.075 0.000 1.155 1970 Y CA 2.253 60.377 58.100 0.039 0.000 1.164 1970 Y CB -0.603 37.875 38.460 0.030 0.000 0.978 1970 Y HN 0.155 nan 8.280 nan 0.000 0.513 1971 Y N 2.030 122.307 120.300 -0.038 0.000 2.181 1971 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 1971 Y C 2.561 178.378 175.900 -0.138 0.000 1.146 1971 Y CA 2.196 60.230 58.100 -0.111 0.000 1.164 1971 Y CB -0.588 37.879 38.460 0.011 0.000 0.982 1971 Y HN 0.278 nan 8.280 nan 0.000 0.515 1972 R N 0.134 120.496 120.500 -0.231 0.000 2.066 1972 R HA -0.185 4.155 4.340 -0.001 0.000 0.232 1972 R C 2.260 178.404 176.300 -0.260 0.000 1.131 1972 R CA 1.847 57.768 56.100 -0.299 0.000 0.955 1972 R CB -1.095 29.133 30.300 -0.120 0.000 0.851 1972 R HN 0.399 nan 8.270 nan 0.000 0.432 1973 Q N 0.340 120.023 119.800 -0.194 0.000 2.248 1973 Q HA -0.148 4.191 4.340 -0.001 0.000 0.208 1973 Q C 1.781 177.631 176.000 -0.250 0.000 0.984 1973 Q CA 1.809 57.505 55.803 -0.179 0.000 0.875 1973 Q CB 0.008 28.670 28.738 -0.127 0.000 0.910 1973 Q HN 0.479 nan 8.270 nan 0.000 0.433 1974 S N -0.875 114.604 115.700 -0.369 0.000 2.470 1974 S HA 0.048 4.517 4.470 -0.001 0.000 0.222 1974 S C 1.544 175.978 174.600 -0.275 0.000 1.024 1974 S CA 0.219 58.203 58.200 -0.360 0.000 0.931 1974 S CB 0.147 63.043 63.200 -0.507 0.000 0.791 1974 S HN 0.229 nan 8.310 nan 0.000 0.513 1975 K N 0.304 120.497 120.400 -0.344 0.000 2.296 1975 K HA 0.249 4.568 4.320 -0.001 0.000 0.200 1975 K C 0.487 176.973 176.600 -0.190 0.000 1.048 1975 K CA 0.655 56.767 56.287 -0.292 0.000 0.966 1975 K CB 0.141 32.382 32.500 -0.431 0.000 0.754 1975 K HN 0.377 nan 8.250 nan 0.000 0.466 1976 A N 0.000 122.714 122.820 -0.177 0.000 0.000 1976 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 1976 A CA 0.000 51.965 52.037 -0.120 0.000 0.000 1976 A CB 0.000 18.936 19.000 -0.107 0.000 0.000 1976 A HN 0.000 nan 8.150 nan 0.000 0.000