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 1xwj_1_B DATA FIRST_RESID 1947 DATA SEQUENCE KKELIESARK VSEKVSHVLA ALQA 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 1947 K HA 0.000 nan 4.320 nan 0.000 0.191 1947 K C 0.000 176.599 176.600 -0.002 0.000 0.988 1947 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1947 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 1948 K N -0.043 120.356 120.400 -0.002 0.000 2.438 1948 K HA 0.256 4.576 4.320 0.000 0.000 0.206 1948 K C 1.123 177.721 176.600 -0.003 0.000 1.081 1948 K CA 0.406 56.691 56.287 -0.002 0.000 1.053 1948 K CB 1.388 33.887 32.500 -0.002 0.000 0.908 1948 K HN 0.583 nan 8.250 nan 0.000 0.556 1949 E N 1.487 121.685 120.200 -0.002 0.000 2.106 1949 E HA -0.124 4.226 4.350 0.000 0.000 0.192 1949 E C 1.756 178.353 176.600 -0.004 0.000 0.984 1949 E CA 0.599 56.998 56.400 -0.003 0.000 0.806 1949 E CB 0.152 29.851 29.700 -0.002 0.000 0.750 1949 E HN 0.332 nan 8.360 nan 0.000 0.458 1950 L N 1.324 122.545 121.223 -0.004 0.000 1.994 1950 L HA -0.180 4.160 4.340 0.000 0.000 0.208 1950 L C 2.226 179.093 176.870 -0.006 0.000 1.071 1950 L CA 1.663 56.500 54.840 -0.005 0.000 0.745 1950 L CB -0.701 41.356 42.059 -0.004 0.000 0.892 1950 L HN 0.289 nan 8.230 nan 0.000 0.431 1951 I N 0.610 121.177 120.570 -0.006 0.000 2.454 1951 I HA -0.243 3.927 4.170 0.000 0.000 0.254 1951 I C 2.911 179.023 176.117 -0.008 0.000 1.156 1951 I CA 1.233 62.529 61.300 -0.007 0.000 1.433 1951 I CB -0.671 37.326 38.000 -0.005 0.000 1.082 1951 I HN 0.400 nan 8.210 nan 0.000 0.432 1952 E N 0.943 121.139 120.200 -0.007 0.000 2.076 1952 E HA -0.180 4.170 4.350 0.000 0.000 0.190 1952 E C 2.230 178.824 176.600 -0.010 0.000 0.979 1952 E CA 1.331 57.727 56.400 -0.007 0.000 0.807 1952 E CB -0.816 28.882 29.700 -0.005 0.000 0.761 1952 E HN 0.655 nan 8.360 nan 0.000 0.454 1953 S N 0.046 115.740 115.700 -0.010 0.000 2.423 1953 S HA 0.243 4.713 4.470 0.000 0.000 0.231 1953 S C 2.435 177.025 174.600 -0.016 0.000 1.014 1953 S CA 1.122 59.315 58.200 -0.012 0.000 0.965 1953 S CB -0.038 63.157 63.200 -0.009 0.000 0.785 1953 S HN 0.823 nan 8.310 nan 0.000 0.495 1954 A N 2.043 124.853 122.820 -0.015 0.000 1.968 1954 A HA 0.114 4.434 4.320 0.000 0.000 0.217 1954 A C 2.286 179.855 177.584 -0.024 0.000 1.169 1954 A CA 1.057 53.083 52.037 -0.018 0.000 0.638 1954 A CB -0.598 18.394 19.000 -0.014 0.000 0.812 1954 A HN 0.532 nan 8.150 nan 0.000 0.446 1955 R N -0.549 119.938 120.500 -0.023 0.000 2.115 1955 R HA -0.095 4.245 4.340 0.000 0.000 0.226 1955 R C 1.794 178.068 176.300 -0.043 0.000 1.100 1955 R CA 1.173 57.256 56.100 -0.028 0.000 0.980 1955 R CB -0.071 30.217 30.300 -0.020 0.000 0.875 1955 R HN 0.202 nan 8.270 nan 0.000 0.445 1956 K N 0.293 120.669 120.400 -0.040 0.000 1.984 1956 K HA -0.071 4.249 4.320 0.000 0.000 0.209 1956 K C 2.065 178.620 176.600 -0.075 0.000 1.046 1956 K CA 1.107 57.362 56.287 -0.054 0.000 0.934 1956 K CB -0.726 31.755 32.500 -0.032 0.000 0.717 1956 K HN 0.046 nan 8.250 nan 0.000 0.438 1957 V N 1.397 121.279 119.914 -0.053 0.000 2.317 1957 V HA -0.286 3.834 4.120 0.000 0.000 0.251 1957 V C 2.622 178.673 176.094 -0.072 0.000 1.065 1957 V CA 2.242 64.510 62.300 -0.053 0.000 1.049 1957 V CB -0.580 31.223 31.823 -0.034 0.000 0.651 1957 V HN 0.385 nan 8.190 nan 0.000 0.450 1958 S N -0.575 115.084 115.700 -0.069 0.000 2.356 1958 S HA -0.214 4.256 4.470 0.000 0.000 0.223 1958 S C 2.225 176.751 174.600 -0.124 0.000 1.032 1958 S CA 1.988 60.144 58.200 -0.073 0.000 1.005 1958 S CB -0.274 62.895 63.200 -0.052 0.000 0.867 1958 S HN 0.779 nan 8.310 nan 0.000 0.449 1959 E N 0.662 120.760 120.200 -0.170 0.000 2.150 1959 E HA -0.041 4.309 4.350 0.000 0.000 0.193 1959 E C 1.851 178.064 176.600 -0.646 0.000 0.985 1959 E CA 1.420 57.625 56.400 -0.326 0.000 0.814 1959 E CB -0.607 28.941 29.700 -0.252 0.000 0.752 1959 E HN 0.465 nan 8.360 nan 0.000 0.466 1960 K N -0.293 119.876 120.400 -0.384 0.000 2.155 1960 K HA 0.091 4.411 4.320 0.000 0.000 0.203 1960 K C 2.046 178.552 176.600 -0.158 0.000 1.052 1960 K CA 0.818 56.930 56.287 -0.291 0.000 0.948 1960 K CB -0.211 32.224 32.500 -0.109 0.000 0.728 1960 K HN 0.297 nan 8.250 nan 0.000 0.448 1961 V N 0.085 119.925 119.914 -0.122 0.000 2.379 1961 V HA -0.184 3.936 4.120 0.000 0.000 0.245 1961 V C 2.238 178.309 176.094 -0.039 0.000 1.044 1961 V CA 1.857 64.124 62.300 -0.054 0.000 1.036 1961 V CB -0.324 31.474 31.823 -0.043 0.000 0.664 1961 V HN 0.397 nan 8.190 nan 0.000 0.453 1962 S N -0.468 115.185 115.700 -0.078 0.000 2.359 1962 S HA -0.299 4.171 4.470 0.000 0.000 0.224 1962 S C 1.903 176.548 174.600 0.075 0.000 1.035 1962 S CA 2.193 60.381 58.200 -0.020 0.000 1.018 1962 S CB -0.528 62.647 63.200 -0.042 0.000 0.876 1962 S HN 0.787 nan 8.310 nan 0.000 0.448 1963 H N -0.478 118.592 119.070 -0.000 0.000 2.387 1963 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 1963 H C 2.194 177.522 175.328 -0.000 0.000 1.099 1963 H CA 1.269 57.317 56.048 -0.000 0.000 1.315 1963 H CB -0.089 29.673 29.762 -0.000 0.000 1.380 1963 H HN 0.266 nan 8.280 nan 0.000 0.513 1964 V N 1.105 121.089 119.914 0.117 0.000 2.343 1964 V HA -0.240 3.880 4.120 0.000 0.000 0.247 1964 V C 2.348 178.470 176.094 0.046 0.000 1.051 1964 V CA 1.556 63.894 62.300 0.063 0.000 1.036 1964 V CB -0.364 31.480 31.823 0.034 0.000 0.654 1964 V HN 0.359 nan 8.190 nan 0.000 0.451 1965 L N -0.046 121.202 121.223 0.041 0.000 2.217 1965 L HA -0.053 4.287 4.340 0.000 0.000 0.211 1965 L C 2.637 179.527 176.870 0.033 0.000 1.107 1965 L CA 1.151 56.008 54.840 0.029 0.000 0.783 1965 L CB -0.758 41.314 42.059 0.021 0.000 0.919 1965 L HN 0.340 nan 8.230 nan 0.000 0.442 1966 A N 0.308 123.159 122.820 0.051 0.000 1.972 1966 A HA -0.101 4.219 4.320 0.000 0.000 0.219 1966 A C 2.501 180.100 177.584 0.025 0.000 1.169 1966 A CA 1.550 53.612 52.037 0.042 0.000 0.635 1966 A CB -0.475 18.561 19.000 0.060 0.000 0.810 1966 A HN 0.381 nan 8.150 nan 0.000 0.446 1967 A N -0.557 122.279 122.820 0.028 0.000 2.066 1967 A HA 0.173 4.493 4.320 0.000 0.000 0.218 1967 A C 1.765 179.357 177.584 0.012 0.000 1.157 1967 A CA 0.902 52.949 52.037 0.016 0.000 0.670 1967 A CB -0.379 18.632 19.000 0.018 0.000 0.804 1967 A HN 0.448 nan 8.150 nan 0.000 0.453 1968 L N -1.303 119.929 121.223 0.015 0.000 2.612 1968 L HA 0.028 4.368 4.340 0.000 0.000 0.230 1968 L C 0.392 177.268 176.870 0.010 0.000 1.140 1968 L CA 0.015 54.861 54.840 0.011 0.000 0.896 1968 L CB -0.284 41.782 42.059 0.012 0.000 1.065 1968 L HN 0.391 nan 8.230 nan 0.000 0.447 1969 Q N -1.424 118.382 119.800 0.010 0.000 2.480 1969 Q HA -0.215 4.125 4.340 0.000 0.000 0.265 1969 Q C 0.160 176.166 176.000 0.010 0.000 1.072 1969 Q CA 1.005 56.813 55.803 0.009 0.000 1.018 1969 Q CB -1.810 26.931 28.738 0.005 0.000 1.433 1969 Q HN 0.592 nan 8.270 nan 0.000 0.513 1970 A N 0.000 122.828 122.820 0.013 0.000 2.254 1970 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1970 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1970 A CB 0.000 19.007 19.000 0.011 0.000 0.831 1970 A HN 0.000 nan 8.150 nan 0.000 0.486