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 1rkc_1_B DATA FIRST_RESID 1944 DATA SEQUENCE YTKKELIESA RKVSEKVSHV LAALQA 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 1944 Y HA 0.000 nan 4.550 nan 0.000 0.201 1944 Y C 0.000 175.900 175.900 -0.001 0.000 1.272 1944 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 1944 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 1945 T N 1.011 115.639 114.554 0.123 0.000 2.896 1945 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 1945 T C 1.358 176.079 174.700 0.035 0.000 1.050 1945 T CA 1.480 63.623 62.100 0.073 0.000 1.140 1945 T CB -0.160 68.742 68.868 0.056 0.000 0.877 1945 T HN 0.222 nan 8.240 nan 0.000 0.457 1946 K N 1.125 121.532 120.400 0.012 0.000 2.283 1946 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 1946 K C 2.260 178.865 176.600 0.008 0.000 1.048 1946 K CA 0.829 57.118 56.287 0.002 0.000 0.948 1946 K CB 0.024 32.515 32.500 -0.015 0.000 0.742 1946 K HN 0.236 nan 8.250 nan 0.000 0.458 1947 K N 1.155 121.567 120.400 0.019 0.000 2.067 1947 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 1947 K C 1.558 178.174 176.600 0.026 0.000 1.048 1947 K CA 0.771 57.071 56.287 0.023 0.000 0.954 1947 K CB 0.137 32.658 32.500 0.036 0.000 0.737 1947 K HN 0.048 nan 8.250 nan 0.000 0.444 1948 E N 0.253 120.476 120.200 0.037 0.000 2.370 1948 E HA -0.308 4.042 4.350 -0.000 0.000 0.232 1948 E C 1.609 178.220 176.600 0.020 0.000 1.117 1948 E CA 1.675 58.095 56.400 0.032 0.000 0.963 1948 E CB -0.129 29.592 29.700 0.036 0.000 0.810 1948 E HN 0.099 nan 8.360 nan 0.000 0.464 1949 L N -0.085 121.147 121.223 0.015 0.000 2.179 1949 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 1949 L C 1.950 178.824 176.870 0.007 0.000 1.096 1949 L CA 1.267 56.113 54.840 0.010 0.000 0.779 1949 L CB -0.336 41.727 42.059 0.007 0.000 0.922 1949 L HN 0.133 nan 8.230 nan 0.000 0.443 1950 I N -0.125 120.450 120.570 0.008 0.000 2.233 1950 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 1950 I C 2.340 178.460 176.117 0.005 0.000 1.093 1950 I CA 1.297 62.601 61.300 0.005 0.000 1.380 1950 I CB -0.244 37.760 38.000 0.006 0.000 1.067 1950 I HN 0.319 nan 8.210 nan 0.000 0.413 1951 E N 0.155 120.361 120.200 0.010 0.000 2.152 1951 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 1951 E C 2.031 178.634 176.600 0.005 0.000 0.983 1951 E CA 1.285 57.690 56.400 0.009 0.000 0.818 1951 E CB -0.526 29.184 29.700 0.016 0.000 0.758 1951 E HN 0.475 nan 8.360 nan 0.000 0.467 1952 S N 0.272 115.976 115.700 0.007 0.000 2.555 1952 S HA 0.170 4.640 4.470 -0.000 0.000 0.230 1952 S C 1.753 176.354 174.600 0.001 0.000 0.978 1952 S CA 0.377 58.580 58.200 0.005 0.000 0.934 1952 S CB 0.207 63.411 63.200 0.007 0.000 0.766 1952 S HN 0.355 nan 8.310 nan 0.000 0.533 1953 A N 0.624 123.444 122.820 -0.001 0.000 2.469 1953 A HA 0.475 4.795 4.320 -0.000 0.000 0.245 1953 A C 1.898 179.476 177.584 -0.009 0.000 1.221 1953 A CA -0.102 51.932 52.037 -0.005 0.000 0.946 1953 A CB -0.109 18.889 19.000 -0.003 0.000 1.049 1953 A HN 0.453 nan 8.150 nan 0.000 0.529 1954 R N 0.209 120.703 120.500 -0.009 0.000 2.140 1954 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 1954 R C 1.644 177.930 176.300 -0.024 0.000 1.059 1954 R CA 1.164 57.255 56.100 -0.016 0.000 1.000 1954 R CB -0.104 30.189 30.300 -0.011 0.000 0.910 1954 R HN 0.404 nan 8.270 nan 0.000 0.455 1955 K N -0.067 120.323 120.400 -0.017 0.000 1.978 1955 K HA -0.121 4.199 4.320 -0.000 0.000 0.214 1955 K C 1.914 178.498 176.600 -0.026 0.000 1.049 1955 K CA 1.995 58.271 56.287 -0.018 0.000 0.939 1955 K CB -0.306 32.190 32.500 -0.006 0.000 0.721 1955 K HN -0.045 nan 8.250 nan 0.000 0.441 1956 V N 1.890 121.793 119.914 -0.017 0.000 2.313 1956 V HA -0.343 3.777 4.120 -0.000 0.000 0.253 1956 V C 2.423 178.500 176.094 -0.029 0.000 1.070 1956 V CA 2.352 64.642 62.300 -0.017 0.000 1.057 1956 V CB -1.085 30.732 31.823 -0.010 0.000 0.653 1956 V HN 0.476 nan 8.190 nan 0.000 0.450 1957 S N 0.637 116.316 115.700 -0.034 0.000 2.382 1957 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 1957 S C 1.758 176.312 174.600 -0.077 0.000 1.027 1957 S CA 1.617 59.791 58.200 -0.044 0.000 0.991 1957 S CB -0.474 62.704 63.200 -0.037 0.000 0.823 1957 S HN 0.771 nan 8.310 nan 0.000 0.469 1958 E N 1.357 121.494 120.200 -0.105 0.000 2.112 1958 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 1958 E C 1.967 178.380 176.600 -0.312 0.000 0.979 1958 E CA 0.734 57.010 56.400 -0.206 0.000 0.814 1958 E CB -0.119 29.466 29.700 -0.192 0.000 0.762 1958 E HN 0.413 nan 8.360 nan 0.000 0.460 1959 K N 0.334 120.642 120.400 -0.153 0.000 2.288 1959 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 1959 K C 1.559 178.147 176.600 -0.020 0.000 1.048 1959 K CA 0.346 56.599 56.287 -0.057 0.000 0.956 1959 K CB 0.310 32.820 32.500 0.017 0.000 0.746 1959 K HN -0.052 nan 8.250 nan 0.000 0.461 1960 V N 0.458 120.345 119.914 -0.045 0.000 3.541 1960 V HA -0.081 4.039 4.120 -0.000 0.000 0.267 1960 V C 1.829 177.906 176.094 -0.028 0.000 1.213 1960 V CA 1.468 63.756 62.300 -0.020 0.000 1.149 1960 V CB 0.180 31.991 31.823 -0.020 0.000 0.822 1960 V HN 0.392 nan 8.190 nan 0.000 0.462 1961 S N -1.101 114.551 115.700 -0.081 0.000 2.470 1961 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 1961 S C 1.877 176.475 174.600 -0.004 0.000 1.024 1961 S CA 0.388 58.543 58.200 -0.075 0.000 0.931 1961 S CB -0.302 62.815 63.200 -0.139 0.000 0.791 1961 S HN 0.605 nan 8.310 nan 0.000 0.513 1962 H N 0.893 119.964 119.070 0.001 0.000 2.462 1962 H HA 0.241 4.797 4.556 -0.000 0.000 0.292 1962 H C 2.191 177.520 175.328 0.001 0.000 1.049 1962 H CA 1.033 57.082 56.048 0.001 0.000 1.334 1962 H CB -0.372 29.390 29.762 0.001 0.000 1.404 1962 H HN 0.301 nan 8.280 nan 0.000 0.544 1963 V N 1.095 121.082 119.914 0.121 0.000 2.407 1963 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 1963 V C 2.146 178.267 176.094 0.044 0.000 1.041 1963 V CA 1.064 63.404 62.300 0.066 0.000 1.040 1963 V CB -0.275 31.575 31.823 0.045 0.000 0.671 1963 V HN 0.289 nan 8.190 nan 0.000 0.455 1964 L N -0.145 121.100 121.223 0.036 0.000 2.650 1964 L HA 0.153 4.493 4.340 -0.000 0.000 0.235 1964 L C 2.290 179.179 176.870 0.031 0.000 1.149 1964 L CA 0.547 55.402 54.840 0.025 0.000 0.887 1964 L CB -1.054 41.013 42.059 0.014 0.000 1.021 1964 L HN 0.271 nan 8.230 nan 0.000 0.441 1965 A N 1.379 124.228 122.820 0.048 0.000 1.825 1965 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 1965 A C 2.435 180.037 177.584 0.030 0.000 1.206 1965 A CA 1.303 53.369 52.037 0.049 0.000 0.609 1965 A CB -0.801 18.243 19.000 0.074 0.000 0.851 1965 A HN 0.369 nan 8.150 nan 0.000 0.445 1966 A N -0.484 122.351 122.820 0.025 0.000 2.325 1966 A HA 0.069 4.389 4.320 -0.000 0.000 0.212 1966 A C 1.199 178.790 177.584 0.012 0.000 1.222 1966 A CA 1.059 53.105 52.037 0.015 0.000 0.718 1966 A CB -0.877 18.130 19.000 0.012 0.000 0.764 1966 A HN 0.490 nan 8.150 nan 0.000 0.503 1967 L N -1.394 119.837 121.223 0.014 0.000 2.928 1967 L HA 0.133 4.473 4.340 -0.000 0.000 0.246 1967 L C 0.516 177.392 176.870 0.009 0.000 1.239 1967 L CA -0.006 54.840 54.840 0.010 0.000 1.035 1967 L CB -0.346 41.719 42.059 0.010 0.000 1.360 1967 L HN 0.480 nan 8.230 nan 0.000 0.529 1968 Q N -0.061 119.744 119.800 0.009 0.000 2.172 1968 Q HA 0.416 4.756 4.340 -0.000 0.000 0.217 1968 Q C 0.868 176.872 176.000 0.006 0.000 0.832 1968 Q CA -0.153 55.655 55.803 0.008 0.000 1.010 1968 Q CB 0.691 29.435 28.738 0.010 0.000 1.133 1968 Q HN 0.335 nan 8.270 nan 0.000 0.489 1969 A N 0.000 122.823 122.820 0.005 0.000 2.254 1969 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1969 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1969 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1969 A HN 0.000 nan 8.150 nan 0.000 0.486