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 2l53_1_B DATA FIRST_RESID -4 DATA SEQUENCE GPGSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEEVSA MVIQRAFRRH LLQRSLKHAS FL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -4 G CA 0.000 45.100 45.100 0.000 0.000 0.502 -3 P HA 0.006 4.524 4.420 -0.001 -0.099 0.274 -3 P C -0.484 176.815 177.300 -0.001 0.000 1.237 -3 P CA -0.663 62.437 63.100 -0.001 0.000 0.793 -3 P CB 1.041 32.740 31.700 -0.000 0.000 0.977 -2 G N -0.193 108.606 108.800 -0.002 0.000 2.599 -2 G HA2 0.208 4.166 3.960 -0.002 0.000 0.264 -2 G HA3 0.208 4.166 3.960 -0.003 0.000 0.264 -2 G C -0.755 174.144 174.900 -0.003 0.000 1.200 -2 G CA -0.876 44.223 45.100 -0.002 0.000 0.896 -2 G HN 0.248 8.928 8.290 -0.002 -0.391 0.536 1902 E N 1.495 121.691 120.200 -0.006 0.000 2.072 1902 E HA -0.215 4.132 4.350 -0.006 0.000 0.191 1902 E C 2.193 178.791 176.600 -0.003 0.000 0.985 1902 E CA 2.736 59.133 56.400 -0.005 0.000 0.801 1902 E CB 0.182 29.880 29.700 -0.003 0.000 0.750 1902 E HN 0.043 8.302 8.360 -0.005 0.098 0.452 1903 V N -2.505 117.408 119.914 -0.002 0.000 2.515 1903 V HA -0.408 3.712 4.120 0.001 0.000 0.250 1903 V C 1.555 177.648 176.094 -0.001 0.000 1.058 1903 V CA 3.763 66.063 62.300 -0.001 0.000 1.064 1903 V CB -0.675 31.148 31.823 0.000 0.000 0.675 1903 V HN 0.042 8.231 8.190 -0.002 0.000 0.461 1904 S N 2.119 117.817 115.700 -0.004 0.000 2.368 1904 S HA -0.406 4.062 4.470 -0.004 0.000 0.225 1904 S C 1.931 176.527 174.600 -0.007 0.000 1.030 1904 S CA 4.583 62.779 58.200 -0.005 0.000 0.999 1904 S CB -0.592 62.603 63.200 -0.008 0.000 0.844 1904 S HN -0.083 8.225 8.310 -0.004 0.000 0.459 1905 A N 1.564 124.379 122.820 -0.009 0.000 1.883 1905 A HA -0.288 4.021 4.320 -0.019 0.000 0.217 1905 A C 1.983 179.564 177.584 -0.004 0.000 1.186 1905 A CA 3.035 55.065 52.037 -0.012 0.000 0.624 1905 A CB -0.747 18.244 19.000 -0.014 0.000 0.822 1905 A HN -0.007 8.138 8.150 -0.009 0.000 0.444 1906 M N -1.696 117.905 119.600 0.002 0.000 2.229 1906 M HA -0.348 4.322 4.480 0.013 -0.182 0.264 1906 M C 2.769 179.078 176.300 0.015 0.000 1.063 1906 M CA 3.836 59.142 55.300 0.009 0.000 1.114 1906 M CB 0.032 32.636 32.600 0.007 0.000 1.387 1906 M HN -0.192 8.098 8.290 -0.001 0.000 0.420 1907 V N 0.715 120.635 119.914 0.010 0.000 2.295 1907 V HA -0.532 3.597 4.120 0.015 0.000 0.246 1907 V C 1.714 177.821 176.094 0.022 0.000 1.049 1907 V CA 4.494 66.802 62.300 0.014 0.000 1.024 1907 V CB -0.307 31.521 31.823 0.007 0.000 0.648 1907 V HN 0.066 8.260 8.190 0.005 0.000 0.447 1908 I N -0.554 120.025 120.570 0.016 0.000 2.226 1908 I HA -0.615 3.571 4.170 0.027 0.000 0.245 1908 I C 1.928 178.082 176.117 0.062 0.000 1.100 1908 I CA 4.165 65.477 61.300 0.020 0.000 1.374 1908 I CB -0.334 37.657 38.000 -0.016 0.000 1.057 1908 I HN -0.662 7.551 8.210 0.005 0.000 0.413 1909 Q N -1.233 118.599 119.800 0.053 0.000 2.084 1909 Q HA -0.408 4.014 4.340 0.137 0.000 0.202 1909 Q C 2.470 178.548 176.000 0.130 0.000 0.978 1909 Q CA 3.595 59.457 55.803 0.098 0.000 0.844 1909 Q CB -0.317 28.454 28.738 0.055 0.000 0.898 1909 Q HN 0.132 8.417 8.270 0.025 0.000 0.426 1910 R N -0.195 120.351 120.500 0.077 0.000 2.075 1910 R HA -0.310 4.060 4.340 0.050 0.000 0.232 1910 R C 2.111 178.448 176.300 0.063 0.000 1.126 1910 R CA 3.058 59.192 56.100 0.055 0.000 0.963 1910 R CB -0.051 30.267 30.300 0.029 0.000 0.858 1910 R HN 0.017 8.320 8.270 0.054 0.000 0.435 1911 A N -0.693 122.172 122.820 0.074 0.000 1.902 1911 A HA -0.247 4.099 4.320 0.043 0.000 0.217 1911 A C 1.967 179.626 177.584 0.124 0.000 1.181 1911 A CA 2.968 55.049 52.037 0.074 0.000 0.623 1911 A CB -0.874 18.161 19.000 0.059 0.000 0.818 1911 A HN -0.251 7.940 8.150 0.068 0.000 0.443 1912 F N -0.254 119.702 119.950 0.011 0.000 2.186 1912 F HA -0.341 4.207 4.527 0.035 0.000 0.299 1912 F C 1.368 177.225 175.800 0.096 0.000 1.090 1912 F CA 3.087 61.113 58.000 0.043 0.000 1.307 1912 F CB 0.287 39.296 39.000 0.014 0.000 1.019 1912 F HN 0.046 8.512 8.300 0.278 0.000 0.489 1913 R N -1.306 119.236 120.500 0.070 0.000 2.148 1913 R HA -0.391 3.902 4.340 -0.078 0.000 0.227 1913 R C 2.277 178.547 176.300 -0.050 0.000 1.103 1913 R CA 3.696 59.787 56.100 -0.015 0.000 0.983 1913 R CB -0.349 29.976 30.300 0.042 0.000 0.874 1913 R HN 0.166 8.545 8.270 0.182 0.000 0.451 1914 R N -0.549 119.935 120.500 -0.027 0.000 2.073 1914 R HA -0.226 4.075 4.340 -0.064 0.000 0.229 1914 R C 1.979 178.250 176.300 -0.049 0.000 1.120 1914 R CA 2.407 58.480 56.100 -0.044 0.000 0.967 1914 R CB -0.601 29.680 30.300 -0.032 0.000 0.862 1914 R HN -0.095 8.096 8.270 0.009 0.084 0.436 1915 H N 1.175 120.147 119.070 -0.164 0.000 2.319 1915 H HA -0.257 4.219 4.556 -0.134 0.000 0.299 1915 H C 2.421 177.592 175.328 -0.262 0.000 1.092 1915 H CA 3.950 59.878 56.048 -0.201 0.000 1.302 1915 H CB -0.059 29.576 29.762 -0.213 0.000 1.373 1915 H HN -0.146 8.168 8.280 0.056 0.000 0.497 1916 L N -1.635 119.368 121.223 -0.366 0.000 2.046 1916 L HA -0.274 3.820 4.340 -0.410 0.000 0.208 1916 L C 2.016 178.764 176.870 -0.204 0.000 1.077 1916 L CA 2.940 57.572 54.840 -0.345 0.000 0.747 1916 L CB -1.080 40.791 42.059 -0.313 0.000 0.896 1916 L HN 0.331 8.345 8.230 -0.361 0.000 0.432 1917 L N -0.304 120.841 121.223 -0.130 0.000 2.012 1917 L HA -0.403 3.909 4.340 -0.047 0.000 0.210 1917 L C 2.178 178.982 176.870 -0.111 0.000 1.073 1917 L CA 3.574 58.366 54.840 -0.080 0.000 0.748 1917 L CB -0.471 41.556 42.059 -0.053 0.000 0.891 1917 L HN 0.002 8.160 8.230 -0.121 0.000 0.431 1918 Q N -1.824 117.893 119.800 -0.139 0.000 2.230 1918 Q HA -0.220 4.059 4.340 -0.102 0.000 0.202 1918 Q C 2.200 178.105 176.000 -0.157 0.000 0.963 1918 Q CA 2.545 58.269 55.803 -0.132 0.000 0.866 1918 Q CB -0.277 28.390 28.738 -0.119 0.000 0.931 1918 Q HN -0.343 7.840 8.270 -0.146 0.000 0.452 1919 R N -1.984 118.378 120.500 -0.230 0.000 2.062 1919 R HA -0.092 4.134 4.340 -0.191 0.000 0.226 1919 R C 1.854 178.062 176.300 -0.152 0.000 1.125 1919 R CA 2.618 58.584 56.100 -0.225 0.000 0.966 1919 R CB 0.666 30.761 30.300 -0.343 0.000 0.861 1919 R HN -0.303 7.712 8.270 -0.287 0.082 0.433 1920 S N -3.411 112.202 115.700 -0.145 0.000 2.549 1920 S HA 0.216 4.626 4.470 -0.100 0.000 0.225 1920 S C -0.434 174.102 174.600 -0.107 0.000 1.039 1920 S CA 0.522 58.653 58.200 -0.116 0.000 0.942 1920 S CB 2.298 65.428 63.200 -0.117 0.000 0.881 1920 S HN 0.175 8.275 8.310 -0.170 0.108 0.503 1921 L N -2.939 118.224 121.223 -0.101 0.000 4.625 1921 L HA -0.406 3.998 4.340 -0.062 -0.101 0.428 1921 L C 0.733 177.535 176.870 -0.113 0.000 1.129 1921 L CA 1.275 56.067 54.840 -0.080 0.000 0.978 1921 L CB -2.793 39.230 42.059 -0.060 0.000 2.043 1921 L HN -0.132 8.036 8.230 -0.104 0.000 0.847 1922 K N -1.094 119.186 120.400 -0.201 0.000 2.283 1922 K HA -0.195 3.969 4.320 -0.260 0.000 0.202 1922 K C 0.665 176.933 176.600 -0.552 0.000 1.048 1922 K CA 1.697 57.754 56.287 -0.382 0.000 0.948 1922 K CB -0.367 31.836 32.500 -0.495 0.000 0.742 1922 K HN 0.327 8.404 8.250 -0.178 0.066 0.458 1923 H N -4.469 114.595 119.070 -0.010 0.000 2.575 1923 H HA 0.241 4.804 4.556 0.011 0.000 0.256 1923 H C -0.585 174.757 175.328 0.023 0.000 1.162 1923 H CA -0.981 55.071 56.048 0.006 0.000 0.969 1923 H CB -0.279 29.484 29.762 0.002 0.000 1.796 1923 H HN -0.388 7.774 8.280 -0.128 0.042 0.607 1924 A N 1.698 124.562 122.820 0.074 0.000 2.305 1924 A HA 0.016 4.399 4.320 0.105 0.000 0.236 1924 A C 0.286 177.938 177.584 0.113 0.000 1.392 1924 A CA 0.260 52.347 52.037 0.084 0.000 1.205 1924 A CB -1.827 17.194 19.000 0.035 0.000 0.881 1924 A HN -0.347 7.808 8.150 0.008 0.000 0.558 1925 S N 0.413 116.189 115.700 0.126 0.000 2.603 1925 S HA -0.163 4.351 4.470 0.072 0.000 0.229 1925 S C 0.586 175.262 174.600 0.128 0.000 0.972 1925 S CA 2.125 60.387 58.200 0.105 0.000 0.935 1925 S CB -0.431 62.822 63.200 0.089 0.000 0.769 1925 S HN -0.100 8.172 8.310 0.141 0.122 0.536 1926 F N 1.401 121.361 119.950 0.016 0.000 2.269 1926 F HA -0.190 4.343 4.527 0.010 0.000 0.301 1926 F C -0.194 175.609 175.800 0.006 0.000 1.082 1926 F CA 1.123 59.130 58.000 0.010 0.000 1.360 1926 F CB 0.526 39.533 39.000 0.010 0.000 1.041 1926 F HN -0.044 8.356 8.300 0.315 0.088 0.512 1927 L N 0.000 121.264 121.223 0.068 0.000 2.949 1927 L HA 0.000 4.264 4.340 -0.127 0.000 0.249 1927 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 1927 L CB 0.000 42.112 42.059 0.089 0.000 0.961 1927 L HN 0.000 8.296 8.230 0.165 0.033 0.502