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_D DATA FIRST_RESID 1960 DATA SEQUENCE KIYAAMMIME YYRQSKAKK 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 0.000 176.634 176.600 0.056 0.000 0.988 1960 K CA 0.000 56.314 56.287 0.045 0.000 0.838 1960 K CB 0.000 32.535 32.500 0.059 0.000 1.064 1961 I N 1.453 122.066 120.570 0.071 0.000 2.439 1961 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 1961 I C 1.727 177.912 176.117 0.114 0.000 1.139 1961 I CA 1.358 62.703 61.300 0.076 0.000 1.438 1961 I CB 0.064 38.106 38.000 0.070 0.000 1.085 1961 I HN 0.696 nan 8.210 nan 0.000 0.427 1962 Y N 1.639 121.946 120.300 0.011 0.000 2.242 1962 Y HA -0.193 4.356 4.550 -0.002 0.000 0.291 1962 Y C 2.349 178.258 175.900 0.016 0.000 1.137 1962 Y CA 1.090 59.198 58.100 0.014 0.000 1.181 1962 Y CB -0.666 37.801 38.460 0.012 0.000 0.989 1962 Y HN 0.236 nan 8.280 nan 0.000 0.527 1963 A N 0.646 123.427 122.820 -0.064 0.000 1.873 1963 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 1963 A C 2.505 180.012 177.584 -0.128 0.000 1.193 1963 A CA 2.551 54.511 52.037 -0.128 0.000 0.629 1963 A CB -1.594 17.380 19.000 -0.042 0.000 0.826 1963 A HN 0.588 nan 8.150 nan 0.000 0.447 1964 A N -1.025 121.758 122.820 -0.061 0.000 1.902 1964 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 1964 A C 2.279 179.839 177.584 -0.040 0.000 1.181 1964 A CA 1.903 53.917 52.037 -0.037 0.000 0.623 1964 A CB -0.535 18.460 19.000 -0.007 0.000 0.818 1964 A HN 0.547 nan 8.150 nan 0.000 0.443 1965 M N -1.320 118.250 119.600 -0.049 0.000 2.117 1965 M HA -0.165 4.315 4.480 -0.001 0.000 0.262 1965 M C 2.433 178.673 176.300 -0.099 0.000 1.065 1965 M CA 1.734 57.017 55.300 -0.028 0.000 1.114 1965 M CB -0.376 32.265 32.600 0.068 0.000 1.361 1965 M HN 0.438 nan 8.290 nan 0.000 0.408 1966 M N -0.196 119.234 119.600 -0.282 0.000 2.086 1966 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 1966 M C 2.104 178.368 176.300 -0.060 0.000 1.067 1966 M CA 1.724 56.872 55.300 -0.254 0.000 1.116 1966 M CB -0.471 31.879 32.600 -0.417 0.000 1.348 1966 M HN 0.259 nan 8.290 nan 0.000 0.407 1967 I N -0.192 120.352 120.570 -0.043 0.000 2.179 1967 I HA -0.329 3.840 4.170 -0.001 0.000 0.242 1967 I C 2.558 178.761 176.117 0.144 0.000 1.088 1967 I CA 1.018 62.349 61.300 0.052 0.000 1.357 1967 I CB -0.390 37.615 38.000 0.008 0.000 1.051 1967 I HN 0.321 nan 8.210 nan 0.000 0.409 1968 M N -0.109 119.550 119.600 0.099 0.000 2.106 1968 M HA -0.225 4.255 4.480 -0.001 0.000 0.259 1968 M C 2.298 178.692 176.300 0.157 0.000 1.068 1968 M CA 1.690 57.086 55.300 0.161 0.000 1.100 1968 M CB -1.126 31.539 32.600 0.109 0.000 1.351 1968 M HN 0.223 nan 8.290 nan 0.000 0.404 1969 E N -0.303 119.954 120.200 0.096 0.000 2.049 1969 E HA -0.234 4.115 4.350 -0.001 0.000 0.198 1969 E C 1.913 178.568 176.600 0.091 0.000 1.007 1969 E CA 1.511 57.955 56.400 0.073 0.000 0.809 1969 E CB -0.645 29.089 29.700 0.056 0.000 0.749 1969 E HN 0.627 nan 8.360 nan 0.000 0.450 1970 Y N -0.017 120.302 120.300 0.031 0.000 2.165 1970 Y HA -0.327 4.222 4.550 -0.001 0.000 0.286 1970 Y C 2.366 178.316 175.900 0.084 0.000 1.155 1970 Y CA 2.021 60.145 58.100 0.039 0.000 1.164 1970 Y CB -0.445 38.032 38.460 0.028 0.000 0.978 1970 Y HN 0.129 nan 8.280 nan 0.000 0.513 1971 Y N 1.290 121.563 120.300 -0.046 0.000 2.224 1971 Y HA -0.227 4.324 4.550 0.001 0.000 0.289 1971 Y C 2.665 178.483 175.900 -0.137 0.000 1.146 1971 Y CA 1.956 59.993 58.100 -0.104 0.000 1.182 1971 Y CB -0.691 37.769 38.460 0.001 0.000 0.983 1971 Y HN 0.088 nan 8.280 nan 0.000 0.524 1972 R N 0.159 120.506 120.500 -0.256 0.000 2.070 1972 R HA -0.206 4.133 4.340 -0.001 0.000 0.233 1972 R C 2.304 178.443 176.300 -0.268 0.000 1.137 1972 R CA 2.077 57.986 56.100 -0.318 0.000 0.945 1972 R CB -0.393 29.813 30.300 -0.156 0.000 0.845 1972 R HN 0.485 nan 8.270 nan 0.000 0.430 1973 Q N -0.137 119.537 119.800 -0.210 0.000 2.197 1973 Q HA -0.163 4.177 4.340 -0.001 0.000 0.207 1973 Q C 2.037 177.893 176.000 -0.238 0.000 0.984 1973 Q CA 2.278 57.966 55.803 -0.191 0.000 0.869 1973 Q CB 0.005 28.651 28.738 -0.154 0.000 0.906 1973 Q HN 0.456 nan 8.270 nan 0.000 0.426 1974 S N -0.101 115.394 115.700 -0.342 0.000 2.414 1974 S HA -0.037 4.432 4.470 -0.001 0.000 0.227 1974 S C 1.624 176.105 174.600 -0.199 0.000 1.022 1974 S CA 0.474 58.502 58.200 -0.287 0.000 0.958 1974 S CB 0.015 63.001 63.200 -0.357 0.000 0.797 1974 S HN 0.211 nan 8.310 nan 0.000 0.493 1975 K N 1.749 121.997 120.400 -0.253 0.000 2.057 1975 K HA 0.150 4.469 4.320 -0.001 0.000 0.206 1975 K C 2.516 179.024 176.600 -0.153 0.000 1.050 1975 K CA 1.098 57.254 56.287 -0.218 0.000 0.935 1975 K CB -0.527 31.770 32.500 -0.338 0.000 0.715 1975 K HN 0.460 nan 8.250 nan 0.000 0.439 1976 A N 1.561 124.288 122.820 -0.155 0.000 1.978 1976 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 1976 A C 1.963 179.497 177.584 -0.084 0.000 1.170 1976 A CA 1.611 53.584 52.037 -0.107 0.000 0.636 1976 A CB -0.250 18.690 19.000 -0.100 0.000 0.810 1976 A HN 0.164 nan 8.150 nan 0.000 0.448 1977 K N 0.167 120.512 120.400 -0.093 0.000 2.116 1977 K HA -0.044 4.275 4.320 -0.001 0.000 0.203 1977 K C 1.078 177.647 176.600 -0.052 0.000 1.052 1977 K CA 1.065 57.311 56.287 -0.068 0.000 0.952 1977 K CB -0.017 32.439 32.500 -0.074 0.000 0.729 1977 K HN 0.737 nan 8.250 nan 0.000 0.446 1978 K N 0.000 120.366 120.400 -0.056 0.000 2.780 1978 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 1978 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 1978 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 1978 K HN 0.000 nan 8.250 nan 0.000 0.543