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 1k5m_1_D DATA FIRST_RESID 1929 DATA SEQUENCE INYYKDAAST SSAGQSLSMD PSKFTEPVKD LMLKGAPALN 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 1929 I HA 0.000 nan 4.170 nan 0.000 0.288 1929 I C 0.000 176.140 176.117 0.039 0.000 1.063 1929 I CA 0.000 61.369 61.300 0.115 0.000 1.566 1929 I CB 0.000 38.050 38.000 0.083 0.000 1.214 1930 N N 0.757 119.521 118.700 0.107 0.000 2.581 1930 N HA 0.335 5.075 4.740 0.000 0.000 0.279 1930 N C -1.425 174.158 175.510 0.122 0.000 1.124 1930 N CA -0.112 52.949 53.050 0.019 0.000 0.833 1930 N CB 1.535 40.037 38.487 0.026 0.000 1.338 1930 N HN 0.344 nan 8.380 nan 0.000 0.533 1931 Y N 1.075 121.332 120.300 -0.072 0.000 2.825 1931 Y HA 0.479 5.029 4.550 -0.000 0.000 0.259 1931 Y C -1.354 174.308 175.900 -0.396 0.000 1.113 1931 Y CA -0.652 57.318 58.100 -0.217 0.000 1.241 1931 Y CB -0.249 38.044 38.460 -0.278 0.000 1.331 1931 Y HN 0.098 nan 8.280 nan 0.000 0.570 1932 Y N 1.467 121.732 120.300 -0.058 0.000 2.406 1932 Y HA 0.459 5.009 4.550 0.000 0.000 0.340 1932 Y C 0.777 176.655 175.900 -0.036 0.000 0.975 1932 Y CA -2.004 56.068 58.100 -0.046 0.000 1.056 1932 Y CB 2.306 40.698 38.460 -0.114 0.000 1.210 1932 Y HN -0.066 nan 8.280 nan 0.000 0.448 1933 K N 0.638 121.145 120.400 0.179 0.000 2.186 1933 K HA 0.041 4.361 4.320 0.000 0.000 0.202 1933 K C -0.495 176.145 176.600 0.067 0.000 1.052 1933 K CA 0.763 57.105 56.287 0.092 0.000 0.965 1933 K CB 0.292 32.836 32.500 0.073 0.000 0.746 1933 K HN 0.557 nan 8.250 nan 0.000 0.457 1934 D N 0.076 120.519 120.400 0.072 0.000 2.177 1934 D HA 0.145 4.785 4.640 0.000 0.000 0.247 1934 D C 0.445 176.736 176.300 -0.014 0.000 1.063 1934 D CA -0.067 53.943 54.000 0.017 0.000 0.867 1934 D CB 1.879 42.678 40.800 -0.001 0.000 1.168 1934 D HN 0.018 nan 8.370 nan 0.000 0.445 1935 A N 1.931 124.738 122.820 -0.021 0.000 2.067 1935 A HA -0.012 4.308 4.320 0.000 0.000 0.219 1935 A C 1.930 179.478 177.584 -0.060 0.000 1.158 1935 A CA 1.434 53.451 52.037 -0.035 0.000 0.661 1935 A CB -0.217 18.769 19.000 -0.024 0.000 0.801 1935 A HN 0.611 nan 8.150 nan 0.000 0.452 1936 A N -0.457 122.323 122.820 -0.065 0.000 2.121 1936 A HA 0.025 4.345 4.320 0.000 0.000 0.218 1936 A C 2.215 179.720 177.584 -0.131 0.000 1.154 1936 A CA 1.636 53.626 52.037 -0.079 0.000 0.679 1936 A CB -0.499 18.463 19.000 -0.064 0.000 0.795 1936 A HN 0.423 nan 8.150 nan 0.000 0.458 1937 S N -0.101 115.482 115.700 -0.195 0.000 2.461 1937 S HA -0.019 4.451 4.470 0.000 0.000 0.228 1937 S C 1.308 175.720 174.600 -0.312 0.000 1.005 1937 S CA 0.758 58.734 58.200 -0.373 0.000 0.942 1937 S CB -0.511 62.257 63.200 -0.719 0.000 0.776 1937 S HN 0.835 nan 8.310 nan 0.000 0.514 1938 T N 1.859 116.304 114.554 -0.182 0.000 2.795 1938 T HA 0.324 4.674 4.350 0.000 0.000 0.314 1938 T C 0.731 175.377 174.700 -0.089 0.000 1.069 1938 T CA -0.313 61.715 62.100 -0.119 0.000 1.071 1938 T CB 0.625 69.447 68.868 -0.077 0.000 0.988 1938 T HN 0.270 nan 8.240 nan 0.000 0.543 1939 S N 1.339 117.005 115.700 -0.058 0.000 2.596 1939 S HA 0.367 4.837 4.470 0.000 0.000 0.262 1939 S C 0.506 175.088 174.600 -0.030 0.000 1.218 1939 S CA -0.873 57.305 58.200 -0.037 0.000 0.998 1939 S CB -0.295 62.896 63.200 -0.015 0.000 1.060 1939 S HN 0.844 nan 8.310 nan 0.000 0.552 1940 S N 0.132 115.821 115.700 -0.019 0.000 2.559 1940 S HA 0.339 4.809 4.470 0.000 0.000 0.282 1940 S C 1.430 176.022 174.600 -0.014 0.000 1.336 1940 S CA -0.090 58.101 58.200 -0.015 0.000 1.037 1940 S CB 0.352 63.547 63.200 -0.009 0.000 0.853 1940 S HN 0.928 nan 8.310 nan 0.000 0.523 1941 A N 1.861 124.674 122.820 -0.012 0.000 2.021 1941 A HA 0.499 4.819 4.320 0.000 0.000 0.216 1941 A C 1.216 178.797 177.584 -0.005 0.000 1.163 1941 A CA 0.849 52.880 52.037 -0.010 0.000 0.676 1941 A CB -1.074 17.921 19.000 -0.009 0.000 0.818 1941 A HN 1.779 nan 8.150 nan 0.000 0.453 1942 G N -1.389 107.409 108.800 -0.003 0.000 2.663 1942 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 1942 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 1942 G C -0.423 174.478 174.900 0.001 0.000 1.288 1942 G CA -0.165 44.935 45.100 -0.001 0.000 0.836 1942 G HN 0.594 nan 8.290 nan 0.000 0.584 1943 Q N -0.405 119.396 119.800 0.003 0.000 2.395 1943 Q HA 0.385 4.725 4.340 0.000 0.000 0.271 1943 Q C 1.628 177.631 176.000 0.006 0.000 1.026 1943 Q CA 0.457 56.262 55.803 0.004 0.000 0.900 1943 Q CB 0.415 29.156 28.738 0.005 0.000 1.266 1943 Q HN 0.610 nan 8.270 nan 0.000 0.430 1944 S N 2.438 118.142 115.700 0.008 0.000 2.395 1944 S HA -0.088 4.382 4.470 0.000 0.000 0.225 1944 S C 0.969 175.575 174.600 0.010 0.000 1.027 1944 S CA 0.464 58.669 58.200 0.010 0.000 0.965 1944 S CB 0.024 63.233 63.200 0.015 0.000 0.812 1944 S HN 0.685 nan 8.310 nan 0.000 0.482 1945 L N 0.295 121.524 121.223 0.011 0.000 5.188 1945 L HA -0.204 4.136 4.340 0.000 0.000 0.431 1945 L C 1.003 177.880 176.870 0.011 0.000 1.017 1945 L CA 1.368 56.214 54.840 0.010 0.000 1.195 1945 L CB -2.019 40.044 42.059 0.007 0.000 1.860 1945 L HN 0.441 nan 8.230 nan 0.000 0.691 1946 S N -0.974 114.734 115.700 0.013 0.000 2.449 1946 S HA 0.529 4.999 4.470 0.000 0.000 0.237 1946 S C 0.434 175.046 174.600 0.021 0.000 1.214 1946 S CA -0.322 57.886 58.200 0.013 0.000 1.226 1946 S CB -0.317 62.889 63.200 0.009 0.000 0.904 1946 S HN 0.367 nan 8.310 nan 0.000 0.490 1947 M N 0.460 120.076 119.600 0.026 0.000 2.193 1947 M HA 0.526 5.006 4.480 0.000 0.000 0.342 1947 M C -0.858 175.467 176.300 0.042 0.000 1.413 1947 M CA -0.163 55.161 55.300 0.041 0.000 1.191 1947 M CB 0.007 32.632 32.600 0.040 0.000 1.633 1947 M HN 0.019 nan 8.290 nan 0.000 0.458 1948 D N 5.625 126.053 120.400 0.048 0.000 2.471 1948 D HA 0.413 5.053 4.640 0.000 0.000 0.245 1948 D C -1.713 174.625 176.300 0.064 0.000 1.116 1948 D CA -1.719 52.303 54.000 0.036 0.000 0.853 1948 D CB 1.855 42.657 40.800 0.003 0.000 1.123 1948 D HN 0.435 nan 8.370 nan 0.000 0.540 1949 P HA -0.014 nan 4.420 nan 0.000 0.237 1949 P C 1.014 178.375 177.300 0.102 0.000 1.178 1949 P CA 0.131 63.343 63.100 0.187 0.000 0.766 1949 P CB 0.486 32.274 31.700 0.146 0.000 0.876 1950 S N 1.997 117.702 115.700 0.007 0.000 2.381 1950 S HA -0.213 4.257 4.470 0.000 0.000 0.230 1950 S C 1.763 176.299 174.600 -0.108 0.000 1.052 1950 S CA 2.227 60.405 58.200 -0.035 0.000 1.068 1950 S CB -0.692 62.481 63.200 -0.045 0.000 0.918 1950 S HN 0.540 nan 8.310 nan 0.000 0.448 1951 K N 0.178 120.418 120.400 -0.267 0.000 2.442 1951 K HA -0.032 4.288 4.320 0.000 0.000 0.198 1951 K C 1.033 177.338 176.600 -0.493 0.000 1.044 1951 K CA 1.337 57.365 56.287 -0.433 0.000 0.948 1951 K CB -0.317 31.819 32.500 -0.607 0.000 0.762 1951 K HN 0.360 nan 8.250 nan 0.000 0.472 1952 F N 1.106 121.055 119.950 -0.001 0.000 2.514 1952 F HA 0.080 4.607 4.527 0.000 0.000 0.281 1952 F C 2.567 178.366 175.800 -0.001 0.000 1.060 1952 F CA 0.770 58.769 58.000 -0.001 0.000 1.397 1952 F CB -0.465 38.535 39.000 -0.002 0.000 1.129 1952 F HN 0.104 nan 8.300 nan 0.000 0.620 1953 T N -2.151 112.506 114.554 0.173 0.000 2.978 1953 T HA 0.042 4.393 4.350 0.000 0.000 0.262 1953 T C 0.763 175.493 174.700 0.050 0.000 1.063 1953 T CA 0.862 63.021 62.100 0.099 0.000 1.140 1953 T CB -0.237 68.681 68.868 0.082 0.000 0.886 1953 T HN 0.216 nan 8.240 nan 0.000 0.470 1954 E N 2.032 122.247 120.200 0.025 0.000 4.052 1954 E HA 0.204 4.554 4.350 0.000 0.000 0.219 1954 E C -2.479 174.113 176.600 -0.014 0.000 1.166 1954 E CA -1.407 54.996 56.400 0.006 0.000 1.338 1954 E CB 1.264 30.965 29.700 0.001 0.000 1.212 1954 E HN 0.386 nan 8.360 nan 0.000 0.432 1955 P HA 0.021 nan 4.420 nan 0.000 0.235 1955 P C 0.125 177.415 177.300 -0.016 0.000 1.725 1955 P CA 0.041 63.124 63.100 -0.028 0.000 0.894 1955 P CB -0.270 31.416 31.700 -0.023 0.000 1.704 1956 V N -2.551 117.356 119.914 -0.012 0.000 2.743 1956 V HA 0.324 4.444 4.120 0.000 0.000 0.301 1956 V C 1.740 177.827 176.094 -0.011 0.000 1.057 1956 V CA -0.717 61.579 62.300 -0.008 0.000 1.006 1956 V CB 1.957 33.778 31.823 -0.003 0.000 1.024 1956 V HN -0.081 nan 8.190 nan 0.000 0.473 1957 K N 0.731 121.126 120.400 -0.009 0.000 2.001 1957 K HA -0.037 4.283 4.320 0.000 0.000 0.208 1957 K C 0.382 176.977 176.600 -0.009 0.000 1.048 1957 K CA 1.296 57.577 56.287 -0.010 0.000 0.932 1957 K CB 0.059 32.555 32.500 -0.008 0.000 0.715 1957 K HN 0.915 nan 8.250 nan 0.000 0.437 1958 D N 1.886 122.282 120.400 -0.006 0.000 2.264 1958 D HA 0.039 4.679 4.640 0.000 0.000 0.250 1958 D C -0.353 175.943 176.300 -0.005 0.000 1.113 1958 D CA -0.345 53.652 54.000 -0.006 0.000 0.871 1958 D CB 1.309 42.107 40.800 -0.004 0.000 1.167 1958 D HN 0.022 nan 8.370 nan 0.000 0.447 1959 L N 2.543 123.763 121.223 -0.006 0.000 2.584 1959 L HA -0.000 4.340 4.340 0.000 0.000 0.272 1959 L C -0.131 176.737 176.870 -0.003 0.000 1.195 1959 L CA 0.771 55.608 54.840 -0.006 0.000 0.920 1959 L CB -0.076 41.980 42.059 -0.006 0.000 1.173 1959 L HN 0.331 nan 8.230 nan 0.000 0.489 1960 M N 5.657 125.256 119.600 -0.003 0.000 2.066 1960 M HA 0.282 4.762 4.480 0.000 0.000 0.340 1960 M C -1.013 175.287 176.300 -0.000 0.000 1.053 1960 M CA -0.767 54.533 55.300 -0.001 0.000 0.983 1960 M CB 1.094 33.695 32.600 0.001 0.000 1.520 1960 M HN 0.394 nan 8.290 nan 0.000 0.428 1961 L N 4.267 125.490 121.223 0.000 0.000 2.312 1961 L HA 0.360 4.700 4.340 0.000 0.000 0.281 1961 L C 0.171 177.042 176.870 0.002 0.000 1.070 1961 L CA 0.112 54.952 54.840 0.000 0.000 0.805 1961 L CB 1.171 43.230 42.059 -0.000 0.000 1.174 1961 L HN 0.492 nan 8.230 nan 0.000 0.434 1962 K N 2.156 122.558 120.400 0.002 0.000 2.379 1962 K HA 0.405 4.725 4.320 0.000 0.000 0.284 1962 K C 0.852 177.453 176.600 0.002 0.000 1.044 1962 K CA 0.958 57.247 56.287 0.003 0.000 0.974 1962 K CB 0.172 32.674 32.500 0.004 0.000 0.962 1962 K HN 0.797 nan 8.250 nan 0.000 0.474 1963 G N 2.323 111.124 108.800 0.002 0.000 2.349 1963 G HA2 -0.245 3.715 3.960 0.000 0.000 0.213 1963 G HA3 -0.245 3.715 3.960 0.000 0.000 0.213 1963 G C 0.024 174.925 174.900 0.001 0.000 1.044 1963 G CA -0.099 45.002 45.100 0.002 0.000 0.633 1963 G HN 0.881 nan 8.290 nan 0.000 0.506 1964 A N 2.029 124.849 122.820 0.001 0.000 2.322 1964 A HA 0.695 5.015 4.320 0.000 0.000 0.269 1964 A C -1.476 176.109 177.584 0.001 0.000 1.094 1964 A CA -0.461 51.576 52.037 0.001 0.000 0.807 1964 A CB 0.014 19.015 19.000 0.001 0.000 1.047 1964 A HN 0.373 nan 8.150 nan 0.000 0.487 1965 P HA 0.170 nan 4.420 nan 0.000 0.267 1965 P C 0.777 178.078 177.300 0.001 0.000 1.205 1965 P CA 0.558 63.659 63.100 0.001 0.000 0.765 1965 P CB 0.993 32.693 31.700 0.001 0.000 0.828 1966 A N 5.097 127.918 122.820 0.002 0.000 1.873 1966 A HA -0.118 4.202 4.320 0.000 0.000 0.218 1966 A C 1.102 178.687 177.584 0.002 0.000 1.193 1966 A CA 1.310 53.349 52.037 0.002 0.000 0.629 1966 A CB -0.754 18.248 19.000 0.003 0.000 0.826 1966 A HN 0.604 nan 8.150 nan 0.000 0.447 1967 L N 0.398 121.622 121.223 0.001 0.000 2.376 1967 L HA 0.308 4.648 4.340 0.000 0.000 0.275 1967 L C -0.511 176.360 176.870 0.001 0.000 0.987 1967 L CA -0.849 53.991 54.840 0.001 0.000 0.828 1967 L CB 1.472 43.532 42.059 0.001 0.000 1.249 1967 L HN 0.253 nan 8.230 nan 0.000 0.409 1968 N N 0.000 118.700 118.700 0.000 0.000 1.763 1968 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1968 N CA 0.000 53.050 53.050 0.000 0.000 0.885 1968 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 1968 N HN 0.000 nan 8.380 nan 0.000 0.667