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 2voy_1_C DATA FIRST_RESID 967 DATA SEQUENCE WLMVLKISLP VIGLDEILKF IA 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 967 W HA 0.000 nan 4.660 nan 0.000 0.303 967 W C 0.000 176.519 176.519 -0.000 0.000 1.175 967 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 967 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 968 L N 0.946 122.316 121.223 0.244 0.000 2.079 968 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 968 L C 2.388 179.307 176.870 0.082 0.000 1.081 968 L CA 1.856 56.777 54.840 0.135 0.000 0.752 968 L CB -0.594 41.523 42.059 0.097 0.000 0.896 968 L HN 0.120 nan 8.230 nan 0.000 0.433 969 M N -0.125 119.507 119.600 0.053 0.000 2.117 969 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 969 M C 2.089 178.395 176.300 0.011 0.000 1.065 969 M CA 1.828 57.137 55.300 0.014 0.000 1.114 969 M CB -0.592 31.997 32.600 -0.018 0.000 1.361 969 M HN -0.039 nan 8.290 nan 0.000 0.408 970 V N 0.594 120.513 119.914 0.009 0.000 2.252 970 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 970 V C 2.554 178.676 176.094 0.048 0.000 1.056 970 V CA 2.166 64.473 62.300 0.011 0.000 1.022 970 V CB -1.127 30.711 31.823 0.025 0.000 0.641 970 V HN 0.565 nan 8.190 nan 0.000 0.445 971 L N 0.543 121.816 121.223 0.083 0.000 2.079 971 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 971 L C 2.411 179.306 176.870 0.042 0.000 1.081 971 L CA 1.959 56.840 54.840 0.070 0.000 0.752 971 L CB -0.851 41.256 42.059 0.079 0.000 0.896 971 L HN 0.520 nan 8.230 nan 0.000 0.433 972 K N -0.120 120.301 120.400 0.035 0.000 2.589 972 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 972 K C 1.328 177.937 176.600 0.015 0.000 1.029 972 K CA 0.739 57.039 56.287 0.022 0.000 1.031 972 K CB 0.054 32.565 32.500 0.018 0.000 0.821 972 K HN 0.381 nan 8.250 nan 0.000 0.502 973 I N 0.416 120.995 120.570 0.015 0.000 3.345 973 I HA -0.129 4.041 4.170 -0.000 0.000 0.258 973 I C 2.247 178.372 176.117 0.012 0.000 1.134 973 I CA 0.393 61.698 61.300 0.009 0.000 1.457 973 I CB -0.100 37.901 38.000 0.002 0.000 1.425 973 I HN 0.233 nan 8.210 nan 0.000 0.461 974 S N 2.238 117.949 115.700 0.019 0.000 2.355 974 S HA -0.116 4.354 4.470 -0.000 0.000 0.210 974 S C 2.058 176.671 174.600 0.021 0.000 1.035 974 S CA 0.784 58.997 58.200 0.021 0.000 1.011 974 S CB -1.192 62.025 63.200 0.030 0.000 1.000 974 S HN 0.293 nan 8.310 nan 0.000 0.423 975 L N 2.178 123.416 121.223 0.025 0.000 2.251 975 L HA -0.209 4.131 4.340 -0.000 0.000 0.226 975 L C -0.553 176.327 176.870 0.016 0.000 1.103 975 L CA 2.092 56.944 54.840 0.022 0.000 0.827 975 L CB -1.997 40.076 42.059 0.023 0.000 0.907 975 L HN 0.331 nan 8.230 nan 0.000 0.449 976 P HA -0.156 nan 4.420 nan 0.000 0.217 976 P C 1.859 179.165 177.300 0.010 0.000 1.148 976 P CA 1.111 64.217 63.100 0.010 0.000 0.828 976 P CB 0.038 31.742 31.700 0.008 0.000 0.783 977 V N 0.297 120.218 119.914 0.012 0.000 2.218 977 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 977 V C 2.305 178.407 176.094 0.015 0.000 1.057 977 V CA 2.246 64.554 62.300 0.013 0.000 1.022 977 V CB -1.357 30.475 31.823 0.015 0.000 0.645 977 V HN 0.078 nan 8.190 nan 0.000 0.451 978 I N 0.406 120.986 120.570 0.015 0.000 2.161 978 I HA -0.358 3.812 4.170 -0.000 0.000 0.246 978 I C 2.512 178.640 176.117 0.017 0.000 1.048 978 I CA 2.048 63.358 61.300 0.017 0.000 1.314 978 I CB -1.222 36.788 38.000 0.015 0.000 1.014 978 I HN 0.488 nan 8.210 nan 0.000 0.418 979 G N 1.162 109.969 108.800 0.012 0.000 2.480 979 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 979 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 979 G C 1.606 176.515 174.900 0.015 0.000 1.200 979 G CA 0.963 46.068 45.100 0.009 0.000 0.782 979 G HN 0.360 nan 8.290 nan 0.000 0.554 980 L N 0.607 121.839 121.223 0.015 0.000 2.151 980 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 980 L C 1.963 178.849 176.870 0.027 0.000 1.084 980 L CA 2.771 57.622 54.840 0.019 0.000 0.764 980 L CB -0.458 41.611 42.059 0.015 0.000 0.891 980 L HN 0.260 nan 8.230 nan 0.000 0.435 981 D N -1.350 119.067 120.400 0.028 0.000 2.214 981 D HA -0.100 4.540 4.640 -0.000 0.000 0.217 981 D C 2.013 178.342 176.300 0.049 0.000 0.973 981 D CA 0.730 54.750 54.000 0.033 0.000 0.880 981 D CB 0.028 40.844 40.800 0.027 0.000 1.031 981 D HN 0.244 nan 8.370 nan 0.000 0.468 982 E N 0.315 120.543 120.200 0.047 0.000 2.233 982 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 982 E C 2.228 178.890 176.600 0.103 0.000 1.004 982 E CA 0.601 57.041 56.400 0.066 0.000 0.819 982 E CB -0.179 29.546 29.700 0.043 0.000 0.738 982 E HN 0.497 nan 8.360 nan 0.000 0.478 983 I N 0.126 120.742 120.570 0.077 0.000 2.233 983 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 983 I C 2.382 178.583 176.117 0.141 0.000 1.093 983 I CA 0.680 62.037 61.300 0.096 0.000 1.380 983 I CB -0.200 37.827 38.000 0.045 0.000 1.067 983 I HN 0.043 nan 8.210 nan 0.000 0.413 984 L N 0.454 121.732 121.223 0.090 0.000 2.056 984 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 984 L C 2.467 179.381 176.870 0.074 0.000 1.078 984 L CA 1.319 56.203 54.840 0.073 0.000 0.749 984 L CB -0.558 41.527 42.059 0.044 0.000 0.901 984 L HN 0.125 nan 8.230 nan 0.000 0.433 985 K N -0.508 119.938 120.400 0.077 0.000 2.211 985 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 985 K C 1.956 178.601 176.600 0.076 0.000 1.047 985 K CA 1.440 57.764 56.287 0.063 0.000 0.935 985 K CB -0.160 32.380 32.500 0.067 0.000 0.728 985 K HN 0.154 nan 8.250 nan 0.000 0.452 986 F N 1.182 121.134 119.950 0.002 0.000 2.416 986 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 986 F C 1.349 177.150 175.800 0.002 0.000 1.099 986 F CA 0.417 58.418 58.000 0.002 0.000 1.427 986 F CB 0.215 39.217 39.000 0.002 0.000 1.079 986 F HN -0.137 nan 8.300 nan 0.000 0.536 987 I N 0.999 121.579 120.570 0.017 0.000 3.164 987 I HA -0.097 4.073 4.170 -0.000 0.000 0.278 987 I C 1.550 177.579 176.117 -0.146 0.000 1.320 987 I CA 0.427 61.700 61.300 -0.044 0.000 1.422 987 I CB -2.869 35.146 38.000 0.025 0.000 1.066 987 I HN 0.087 nan 8.210 nan 0.000 0.503 988 A N 0.000 122.694 122.820 -0.211 0.000 2.254 988 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 988 A CA 0.000 51.927 52.037 -0.183 0.000 0.836 988 A CB 0.000 18.910 19.000 -0.151 0.000 0.831 988 A HN 0.000 nan 8.150 nan 0.000 0.486