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 3dvm_1_B DATA FIRST_RESID 1961 DATA SEQUENCE HMGKIYAAMM IMEYYRQSKA KK 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 1961 H HA 0.000 nan 4.556 nan 0.000 0.296 1961 H C 0.000 175.366 175.328 0.063 0.000 0.993 1961 H CA 0.000 56.078 56.048 0.049 0.000 1.023 1961 H CB 0.000 29.778 29.762 0.026 0.000 1.292 1962 M N 0.658 120.362 119.600 0.172 0.000 2.700 1962 M HA 0.033 4.513 4.480 -0.000 0.000 0.249 1962 M C 2.266 178.716 176.300 0.250 0.000 1.082 1962 M CA 1.023 56.402 55.300 0.131 0.000 1.077 1962 M CB -1.020 31.722 32.600 0.237 0.000 1.477 1962 M HN 0.559 nan 8.290 nan 0.000 0.529 1963 G N 1.205 110.172 108.800 0.279 0.000 2.553 1963 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 1963 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 1963 G C 1.815 176.850 174.900 0.225 0.000 1.195 1963 G CA 1.111 46.377 45.100 0.277 0.000 0.779 1963 G HN 0.381 nan 8.290 nan 0.000 0.577 1964 K N -0.128 120.344 120.400 0.119 0.000 2.057 1964 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 1964 K C 2.484 179.107 176.600 0.038 0.000 1.050 1964 K CA 0.868 57.196 56.287 0.068 0.000 0.935 1964 K CB -0.257 32.265 32.500 0.037 0.000 0.715 1964 K HN 0.384 nan 8.250 nan 0.000 0.439 1965 I N 0.027 120.581 120.570 -0.027 0.000 2.118 1965 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 1965 I C 1.837 177.913 176.117 -0.068 0.000 1.070 1965 I CA 1.612 62.851 61.300 -0.102 0.000 1.327 1965 I CB -0.503 37.348 38.000 -0.249 0.000 1.034 1965 I HN 0.147 nan 8.210 nan 0.000 0.405 1966 Y N 0.710 121.028 120.300 0.030 0.000 2.102 1966 Y HA -0.359 4.191 4.550 0.000 0.000 0.280 1966 Y C 2.648 178.572 175.900 0.041 0.000 1.178 1966 Y CA 1.411 59.532 58.100 0.034 0.000 1.146 1966 Y CB -0.741 37.737 38.460 0.031 0.000 0.968 1966 Y HN 0.179 nan 8.280 nan 0.000 0.504 1967 A N 0.176 123.111 122.820 0.192 0.000 1.877 1967 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 1967 A C 2.444 180.080 177.584 0.086 0.000 1.186 1967 A CA 1.931 54.037 52.037 0.116 0.000 0.620 1967 A CB -1.362 17.684 19.000 0.078 0.000 0.822 1967 A HN 0.445 nan 8.150 nan 0.000 0.443 1968 A N -0.854 122.003 122.820 0.061 0.000 1.908 1968 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 1968 A C 2.215 179.839 177.584 0.067 0.000 1.181 1968 A CA 2.129 54.192 52.037 0.045 0.000 0.627 1968 A CB -0.529 18.483 19.000 0.020 0.000 0.818 1968 A HN 0.445 nan 8.150 nan 0.000 0.445 1969 M N -0.952 118.691 119.600 0.072 0.000 2.084 1969 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 1969 M C 2.417 178.793 176.300 0.127 0.000 1.072 1969 M CA 2.273 57.624 55.300 0.086 0.000 1.107 1969 M CB -1.251 31.402 32.600 0.088 0.000 1.299 1969 M HN 0.699 nan 8.290 nan 0.000 0.413 1970 M N -0.291 119.406 119.600 0.162 0.000 2.110 1970 M HA -0.267 4.213 4.480 -0.000 0.000 0.257 1970 M C 2.189 178.667 176.300 0.297 0.000 1.071 1970 M CA 2.119 57.557 55.300 0.230 0.000 1.096 1970 M CB -0.532 32.214 32.600 0.243 0.000 1.300 1970 M HN 0.204 nan 8.290 nan 0.000 0.411 1971 I N 1.064 121.762 120.570 0.214 0.000 2.286 1971 I HA -0.295 3.876 4.170 -0.000 0.000 0.248 1971 I C 2.272 178.536 176.117 0.245 0.000 1.115 1971 I CA 1.368 62.791 61.300 0.205 0.000 1.392 1971 I CB -0.399 37.638 38.000 0.061 0.000 1.065 1971 I HN 0.400 nan 8.210 nan 0.000 0.418 1972 M N -0.061 119.647 119.600 0.179 0.000 2.082 1972 M HA -0.281 4.199 4.480 -0.000 0.000 0.258 1972 M C 2.200 178.620 176.300 0.200 0.000 1.071 1972 M CA 1.941 57.352 55.300 0.185 0.000 1.103 1972 M CB -1.478 31.195 32.600 0.122 0.000 1.307 1972 M HN 0.313 nan 8.290 nan 0.000 0.409 1973 E N -0.865 119.424 120.200 0.149 0.000 2.049 1973 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 1973 E C 1.989 178.637 176.600 0.079 0.000 1.007 1973 E CA 1.759 58.206 56.400 0.079 0.000 0.809 1973 E CB -0.437 29.283 29.700 0.032 0.000 0.749 1973 E HN 0.431 nan 8.360 nan 0.000 0.450 1974 Y N -0.248 120.099 120.300 0.077 0.000 2.102 1974 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 1974 Y C 2.373 178.340 175.900 0.111 0.000 1.178 1974 Y CA 2.121 60.269 58.100 0.080 0.000 1.146 1974 Y CB -0.548 37.960 38.460 0.081 0.000 0.968 1974 Y HN 0.223 nan 8.280 nan 0.000 0.504 1975 Y N 0.380 120.790 120.300 0.183 0.000 2.114 1975 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 1975 Y C 2.575 178.513 175.900 0.062 0.000 1.143 1975 Y CA 2.601 60.765 58.100 0.107 0.000 1.135 1975 Y CB -0.989 37.518 38.460 0.077 0.000 0.980 1975 Y HN 0.008 nan 8.280 nan 0.000 0.499 1976 R N 0.224 120.628 120.500 -0.160 0.000 2.070 1976 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 1976 R C 2.292 178.511 176.300 -0.135 0.000 1.137 1976 R CA 2.584 58.545 56.100 -0.232 0.000 0.945 1976 R CB -2.051 28.182 30.300 -0.111 0.000 0.845 1976 R HN 0.638 nan 8.270 nan 0.000 0.430 1977 Q N -0.185 119.569 119.800 -0.077 0.000 2.297 1977 Q HA 0.059 4.399 4.340 -0.000 0.000 0.208 1977 Q C 2.571 178.525 176.000 -0.076 0.000 0.981 1977 Q CA 2.430 58.174 55.803 -0.098 0.000 0.876 1977 Q CB -1.011 27.626 28.738 -0.168 0.000 0.921 1977 Q HN 0.934 nan 8.270 nan 0.000 0.446 1978 S N 0.528 116.218 115.700 -0.017 0.000 2.441 1978 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 1978 S C 1.969 176.558 174.600 -0.018 0.000 1.043 1978 S CA 1.057 59.274 58.200 0.028 0.000 0.948 1978 S CB -0.024 63.258 63.200 0.136 0.000 0.810 1978 S HN 0.571 nan 8.310 nan 0.000 0.504 1979 K N 1.361 121.708 120.400 -0.088 0.000 2.525 1979 K HA 0.300 4.620 4.320 -0.000 0.000 0.192 1979 K C 1.271 177.809 176.600 -0.104 0.000 1.029 1979 K CA 0.661 56.869 56.287 -0.131 0.000 1.029 1979 K CB -0.226 32.087 32.500 -0.312 0.000 0.814 1979 K HN 0.279 nan 8.250 nan 0.000 0.503 1980 A N 0.558 123.327 122.820 -0.084 0.000 2.276 1980 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 1980 A C 1.595 179.154 177.584 -0.041 0.000 1.230 1980 A CA 0.630 52.630 52.037 -0.061 0.000 0.844 1980 A CB -0.398 18.566 19.000 -0.059 0.000 0.860 1980 A HN 0.396 nan 8.150 nan 0.000 0.486 1981 K N -1.001 119.379 120.400 -0.033 0.000 2.358 1981 K HA 0.538 4.858 4.320 -0.000 0.000 0.200 1981 K C 0.675 177.267 176.600 -0.012 0.000 1.030 1981 K CA 1.061 57.338 56.287 -0.016 0.000 1.097 1981 K CB -0.529 31.970 32.500 -0.002 0.000 0.862 1981 K HN 0.837 nan 8.250 nan 0.000 0.534 1982 K N 0.000 120.387 120.400 -0.022 0.000 2.780 1982 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1982 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 1982 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 1982 K HN 0.000 nan 8.250 nan 0.000 0.543