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 1s5l_1_h DATA FIRST_RESID 2013 DATA SEQUENCE LNSEYGKVAP GWGTTPLMAV FMGLFLVFLL IILEIYNSTL ILDGVNVSWK DATA SEQUENCE ALG 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 2013 L HA 0.000 nan 4.340 nan 0.000 0.249 2013 L C 0.000 176.839 176.870 -0.052 0.000 1.165 2013 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 2013 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 2014 N N 0.999 119.666 118.700 -0.054 0.000 2.380 2014 N HA 0.128 4.868 4.740 0.001 0.000 0.255 2014 N C 0.041 175.495 175.510 -0.093 0.000 1.158 2014 N CA 0.358 53.361 53.050 -0.078 0.000 0.878 2014 N CB 0.695 39.148 38.487 -0.057 0.000 1.138 2014 N HN 0.690 nan 8.380 nan 0.000 0.509 2015 S N 0.970 116.619 115.700 -0.084 0.000 3.106 2015 S HA -0.075 4.395 4.470 0.001 0.000 0.363 2015 S C 0.587 175.130 174.600 -0.095 0.000 1.191 2015 S CA 0.066 58.225 58.200 -0.069 0.000 1.191 2015 S CB 0.045 63.215 63.200 -0.050 0.000 0.884 2015 S HN 0.422 nan 8.310 nan 0.000 0.526 2016 E N 0.618 120.794 120.200 -0.041 0.000 3.395 2016 E HA -0.318 4.033 4.350 0.001 0.000 0.254 2016 E C 0.064 176.643 176.600 -0.034 0.000 1.446 2016 E CA 1.114 57.520 56.400 0.010 0.000 2.083 2016 E CB -1.195 28.572 29.700 0.111 0.000 2.051 2016 E HN 1.040 nan 8.360 nan 0.000 0.502 2017 Y N 0.294 120.589 120.300 -0.008 0.000 2.986 2017 Y HA 0.205 4.756 4.550 0.001 0.000 0.342 2017 Y C 1.012 176.906 175.900 -0.010 0.000 1.275 2017 Y CA -0.203 57.890 58.100 -0.010 0.000 1.527 2017 Y CB 0.094 38.545 38.460 -0.014 0.000 1.296 2017 Y HN 0.499 nan 8.280 nan 0.000 0.628 2018 G N 4.368 113.112 108.800 -0.094 0.000 2.101 2018 G HA2 -0.062 3.898 3.960 0.001 0.000 0.262 2018 G HA3 -0.062 3.898 3.960 0.001 0.000 0.262 2018 G C -0.409 174.321 174.900 -0.283 0.000 1.041 2018 G CA -0.319 44.693 45.100 -0.147 0.000 1.002 2018 G HN 0.859 nan 8.290 nan 0.000 0.403 2019 K N 2.000 122.228 120.400 -0.287 0.000 2.235 2019 K HA 0.530 4.851 4.320 0.001 0.000 0.266 2019 K C -0.995 175.540 176.600 -0.109 0.000 0.980 2019 K CA -0.690 55.449 56.287 -0.247 0.000 0.849 2019 K CB 1.512 33.845 32.500 -0.278 0.000 1.098 2019 K HN 0.188 nan 8.250 nan 0.000 0.445 2020 V N 4.610 124.486 119.914 -0.064 0.000 2.595 2020 V HA 0.177 4.298 4.120 0.001 0.000 0.269 2020 V C 0.685 176.775 176.094 -0.006 0.000 0.982 2020 V CA -0.523 61.764 62.300 -0.022 0.000 0.873 2020 V CB 0.767 32.587 31.823 -0.004 0.000 1.051 2020 V HN 1.025 nan 8.190 nan 0.000 0.466 2021 A N 6.934 129.751 122.820 -0.005 0.000 1.952 2021 A HA 0.014 4.334 4.320 0.001 0.000 0.206 2021 A C 0.612 178.207 177.584 0.019 0.000 1.213 2021 A CA 2.322 54.363 52.037 0.007 0.000 0.690 2021 A CB -1.257 17.746 19.000 0.005 0.000 0.854 2021 A HN 0.674 nan 8.150 nan 0.000 0.485 2022 P HA 0.212 nan 4.420 nan 0.000 0.214 2022 P C 1.074 178.416 177.300 0.069 0.000 1.144 2022 P CA 1.061 64.188 63.100 0.045 0.000 0.884 2022 P CB -0.674 31.057 31.700 0.051 0.000 0.784 2023 G N 0.486 109.337 108.800 0.085 0.000 3.032 2023 G HA2 -0.296 3.665 3.960 0.001 0.000 0.348 2023 G HA3 -0.296 3.665 3.960 0.001 0.000 0.348 2023 G C 0.574 175.617 174.900 0.239 0.000 1.541 2023 G CA 0.102 45.278 45.100 0.127 0.000 1.020 2023 G HN 0.470 nan 8.290 nan 0.000 0.562 2024 W N 1.317 122.616 121.300 -0.002 0.000 2.424 2024 W HA 0.202 4.862 4.660 0.001 0.000 0.264 2024 W C 1.381 177.901 176.519 0.002 0.000 1.229 2024 W CA 1.222 58.568 57.345 0.001 0.000 1.208 2024 W CB -0.124 29.337 29.460 0.002 0.000 1.127 2024 W HN 1.824 nan 8.180 nan 0.000 0.588 2025 G N -0.763 108.074 108.800 0.062 0.000 2.409 2025 G HA2 -0.202 3.758 3.960 0.001 0.000 0.421 2025 G HA3 -0.202 3.758 3.960 0.001 0.000 0.421 2025 G C -0.195 174.644 174.900 -0.102 0.000 1.259 2025 G CA -0.201 44.839 45.100 -0.099 0.000 1.011 2025 G HN -0.015 nan 8.290 nan 0.000 0.497 2026 T N 0.473 114.952 114.554 -0.124 0.000 3.275 2026 T HA 0.428 4.778 4.350 0.001 0.000 0.265 2026 T C 1.714 176.342 174.700 -0.120 0.000 0.978 2026 T CA 0.840 62.885 62.100 -0.091 0.000 0.923 2026 T CB 0.535 69.360 68.868 -0.071 0.000 1.126 2026 T HN 0.649 nan 8.240 nan 0.000 0.538 2027 T N 3.392 117.824 114.554 -0.202 0.000 2.746 2027 T HA -0.055 4.296 4.350 0.001 0.000 0.267 2027 T C -0.080 174.561 174.700 -0.098 0.000 1.039 2027 T CA 1.259 63.231 62.100 -0.213 0.000 1.142 2027 T CB -0.753 67.870 68.868 -0.409 0.000 0.866 2027 T HN 0.412 nan 8.240 nan 0.000 0.444 2028 P HA -0.037 nan 4.420 nan 0.000 0.217 2028 P C 1.716 179.048 177.300 0.053 0.000 1.150 2028 P CA 0.891 63.996 63.100 0.009 0.000 0.832 2028 P CB -0.066 31.650 31.700 0.027 0.000 0.787 2029 L N -0.945 120.310 121.223 0.053 0.000 2.044 2029 L HA -0.027 4.313 4.340 0.001 0.000 0.205 2029 L C 2.941 179.932 176.870 0.202 0.000 1.075 2029 L CA 1.646 56.563 54.840 0.129 0.000 0.747 2029 L CB -1.222 40.862 42.059 0.041 0.000 0.903 2029 L HN -0.157 nan 8.230 nan 0.000 0.435 2030 M N -0.940 118.696 119.600 0.060 0.000 2.126 2030 M HA -0.228 4.253 4.480 0.001 0.000 0.259 2030 M C 2.230 178.597 176.300 0.112 0.000 1.073 2030 M CA 2.370 57.700 55.300 0.050 0.000 1.103 2030 M CB -0.338 32.237 32.600 -0.043 0.000 1.284 2030 M HN 0.302 nan 8.290 nan 0.000 0.420 2031 A N -0.453 122.396 122.820 0.048 0.000 2.009 2031 A HA -0.179 4.142 4.320 0.001 0.000 0.222 2031 A C 2.037 179.664 177.584 0.072 0.000 1.175 2031 A CA 2.148 54.213 52.037 0.046 0.000 0.651 2031 A CB -1.313 17.697 19.000 0.016 0.000 0.815 2031 A HN 0.498 nan 8.150 nan 0.000 0.459 2032 V N -1.980 117.995 119.914 0.102 0.000 2.548 2032 V HA -0.157 3.963 4.120 0.001 0.000 0.249 2032 V C 2.144 178.220 176.094 -0.030 0.000 1.055 2032 V CA 1.728 64.052 62.300 0.041 0.000 1.065 2032 V CB -0.741 31.112 31.823 0.051 0.000 0.681 2032 V HN 0.586 nan 8.190 nan 0.000 0.462 2033 F N -0.919 119.029 119.950 -0.004 0.000 2.335 2033 F HA 0.040 4.567 4.527 0.001 0.000 0.296 2033 F C 2.260 178.079 175.800 0.031 0.000 1.091 2033 F CA 1.083 59.082 58.000 -0.002 0.000 1.399 2033 F CB -0.383 38.593 39.000 -0.039 0.000 1.067 2033 F HN 0.060 nan 8.300 nan 0.000 0.520 2034 M N -0.576 119.129 119.600 0.175 0.000 2.374 2034 M HA -0.056 4.424 4.480 0.001 0.000 0.264 2034 M C 2.382 178.793 176.300 0.186 0.000 1.067 2034 M CA 1.365 56.764 55.300 0.164 0.000 1.103 2034 M CB -0.792 31.872 32.600 0.107 0.000 1.402 2034 M HN 0.226 nan 8.290 nan 0.000 0.444 2035 G N 0.260 109.122 108.800 0.103 0.000 2.408 2035 G HA2 -0.073 3.888 3.960 0.001 0.000 0.215 2035 G HA3 -0.073 3.888 3.960 0.001 0.000 0.215 2035 G C 1.384 176.315 174.900 0.052 0.000 1.156 2035 G CA 0.204 45.341 45.100 0.062 0.000 0.793 2035 G HN 0.360 nan 8.290 nan 0.000 0.535 2036 L N -0.487 120.743 121.223 0.011 0.000 2.610 2036 L HA 0.232 4.573 4.340 0.001 0.000 0.232 2036 L C 2.124 179.083 176.870 0.148 0.000 1.149 2036 L CA -0.076 54.758 54.840 -0.010 0.000 0.872 2036 L CB -0.129 41.814 42.059 -0.193 0.000 0.992 2036 L HN 0.175 nan 8.230 nan 0.000 0.447 2037 F N 0.217 120.191 119.950 0.040 0.000 2.243 2037 F HA 0.034 4.561 4.527 0.001 0.000 0.287 2037 F C 2.016 177.904 175.800 0.147 0.000 1.067 2037 F CA 0.927 58.997 58.000 0.117 0.000 1.304 2037 F CB -0.107 38.952 39.000 0.098 0.000 1.087 2037 F HN -0.189 nan 8.300 nan 0.000 0.513 2038 L N -0.475 120.814 121.223 0.110 0.000 2.191 2038 L HA -0.190 4.150 4.340 0.001 0.000 0.212 2038 L C 2.137 178.990 176.870 -0.028 0.000 1.103 2038 L CA 0.604 55.435 54.840 -0.014 0.000 0.769 2038 L CB -0.399 41.687 42.059 0.045 0.000 0.908 2038 L HN 0.020 nan 8.230 nan 0.000 0.438 2039 V N -1.087 118.844 119.914 0.028 0.000 2.453 2039 V HA -0.264 3.856 4.120 0.001 0.000 0.247 2039 V C 2.116 178.238 176.094 0.047 0.000 1.048 2039 V CA 1.369 63.686 62.300 0.027 0.000 1.049 2039 V CB -0.469 31.378 31.823 0.041 0.000 0.672 2039 V HN 0.338 nan 8.190 nan 0.000 0.457 2040 F N 0.998 120.876 119.950 -0.119 0.000 2.051 2040 F HA -0.172 4.355 4.527 0.001 0.000 0.296 2040 F C 2.075 177.766 175.800 -0.181 0.000 1.122 2040 F CA 1.699 59.616 58.000 -0.138 0.000 1.201 2040 F CB -0.617 38.297 39.000 -0.144 0.000 0.978 2040 F HN 0.025 nan 8.300 nan 0.000 0.472 2041 L N -0.254 120.726 121.223 -0.405 0.000 1.990 2041 L HA -0.291 4.050 4.340 0.001 0.000 0.213 2041 L C 2.679 179.364 176.870 -0.308 0.000 1.072 2041 L CA 1.512 56.072 54.840 -0.467 0.000 0.755 2041 L CB -1.313 40.503 42.059 -0.404 0.000 0.889 2041 L HN 0.223 nan 8.230 nan 0.000 0.432 2042 L N -0.084 121.023 121.223 -0.193 0.000 1.997 2042 L HA -0.304 4.036 4.340 0.001 0.000 0.216 2042 L C 2.647 179.438 176.870 -0.132 0.000 1.074 2042 L CA 1.740 56.504 54.840 -0.127 0.000 0.763 2042 L CB -0.488 41.525 42.059 -0.077 0.000 0.890 2042 L HN 0.273 nan 8.230 nan 0.000 0.434 2043 I N -0.455 120.028 120.570 -0.145 0.000 2.069 2043 I HA -0.375 3.795 4.170 0.001 0.000 0.237 2043 I C 2.530 178.540 176.117 -0.180 0.000 1.053 2043 I CA 1.383 62.605 61.300 -0.130 0.000 1.311 2043 I CB -0.432 37.507 38.000 -0.102 0.000 1.030 2043 I HN 0.195 nan 8.210 nan 0.000 0.398 2044 I N 0.481 120.852 120.570 -0.332 0.000 2.091 2044 I HA -0.349 3.821 4.170 0.001 0.000 0.240 2044 I C 2.691 178.708 176.117 -0.167 0.000 1.046 2044 I CA 1.811 62.907 61.300 -0.340 0.000 1.306 2044 I CB -1.359 36.292 38.000 -0.582 0.000 1.018 2044 I HN 0.300 nan 8.210 nan 0.000 0.404 2045 L N 1.075 122.205 121.223 -0.154 0.000 1.997 2045 L HA -0.258 4.082 4.340 0.001 0.000 0.216 2045 L C 2.560 179.416 176.870 -0.023 0.000 1.074 2045 L CA 2.011 56.819 54.840 -0.055 0.000 0.763 2045 L CB -0.747 41.266 42.059 -0.078 0.000 0.890 2045 L HN 0.292 nan 8.230 nan 0.000 0.434 2046 E N -0.496 119.673 120.200 -0.053 0.000 2.058 2046 E HA -0.250 4.100 4.350 0.001 0.000 0.194 2046 E C 2.250 178.838 176.600 -0.020 0.000 0.997 2046 E CA 1.835 58.213 56.400 -0.038 0.000 0.801 2046 E CB -0.304 29.369 29.700 -0.044 0.000 0.746 2046 E HN 0.598 nan 8.360 nan 0.000 0.450 2047 I N 0.332 120.888 120.570 -0.023 0.000 2.142 2047 I HA -0.284 3.887 4.170 0.001 0.000 0.240 2047 I C 2.524 178.675 176.117 0.058 0.000 1.078 2047 I CA 1.127 62.425 61.300 -0.003 0.000 1.343 2047 I CB -0.503 37.481 38.000 -0.027 0.000 1.046 2047 I HN 0.125 nan 8.210 nan 0.000 0.405 2048 Y N 2.471 122.707 120.300 -0.106 0.000 2.128 2048 Y HA -0.306 4.245 4.550 0.001 0.000 0.284 2048 Y C 2.314 178.160 175.900 -0.091 0.000 1.154 2048 Y CA 1.922 59.958 58.100 -0.106 0.000 1.149 2048 Y CB -0.810 37.580 38.460 -0.117 0.000 0.976 2048 Y HN 0.273 nan 8.280 nan 0.000 0.505 2049 N N 0.375 119.065 118.700 -0.017 0.000 2.571 2049 N HA -0.112 4.628 4.740 0.001 0.000 0.189 2049 N C 0.515 175.980 175.510 -0.076 0.000 1.154 2049 N CA 1.092 54.077 53.050 -0.109 0.000 0.907 2049 N CB -0.316 38.123 38.487 -0.080 0.000 0.977 2049 N HN 0.212 nan 8.380 nan 0.000 0.449 2050 S N -2.143 113.530 115.700 -0.044 0.000 3.641 2050 S HA -0.183 4.288 4.470 0.001 0.000 0.346 2050 S C 0.690 175.271 174.600 -0.032 0.000 1.074 2050 S CA 1.117 59.295 58.200 -0.035 0.000 1.026 2050 S CB -2.055 61.117 63.200 -0.047 0.000 0.908 2050 S HN 0.565 nan 8.310 nan 0.000 0.479 2051 T N 0.265 114.801 114.554 -0.030 0.000 3.022 2051 T HA 0.370 4.720 4.350 0.001 0.000 0.250 2051 T C 0.171 174.858 174.700 -0.022 0.000 1.060 2051 T CA 0.600 62.683 62.100 -0.027 0.000 1.013 2051 T CB 0.114 68.964 68.868 -0.030 0.000 0.982 2051 T HN 0.432 nan 8.240 nan 0.000 0.508 2052 L N 0.970 122.181 121.223 -0.021 0.000 2.319 2052 L HA 0.741 5.081 4.340 0.001 0.000 0.267 2052 L C -1.344 175.518 176.870 -0.014 0.000 1.011 2052 L CA -1.121 53.709 54.840 -0.018 0.000 0.818 2052 L CB 1.978 44.024 42.059 -0.021 0.000 1.316 2052 L HN 0.068 nan 8.230 nan 0.000 0.432 2053 I N 3.846 124.410 120.570 -0.011 0.000 2.586 2053 I HA 0.473 4.644 4.170 0.001 0.000 0.288 2053 I C -1.876 174.238 176.117 -0.006 0.000 1.147 2053 I CA -0.331 60.964 61.300 -0.008 0.000 1.047 2053 I CB 1.187 39.182 38.000 -0.008 0.000 1.244 2053 I HN 0.535 nan 8.210 nan 0.000 0.429 2054 L N 5.039 126.259 121.223 -0.005 0.000 2.283 2054 L HA 0.586 4.927 4.340 0.001 0.000 0.259 2054 L C -0.914 175.955 176.870 -0.001 0.000 1.027 2054 L CA -1.158 53.681 54.840 -0.002 0.000 0.828 2054 L CB 1.715 43.773 42.059 -0.002 0.000 1.380 2054 L HN 0.468 nan 8.230 nan 0.000 0.425 2055 D N 0.836 121.237 120.400 0.001 0.000 2.389 2055 D HA 0.294 4.935 4.640 0.001 0.000 0.247 2055 D C 1.091 177.392 176.300 0.003 0.000 1.128 2055 D CA 1.079 55.080 54.000 0.002 0.000 0.884 2055 D CB 1.156 41.958 40.800 0.003 0.000 1.194 2055 D HN 0.809 nan 8.370 nan 0.000 0.441 2056 G N 1.369 110.172 108.800 0.004 0.000 2.196 2056 G HA2 -0.294 3.666 3.960 0.001 0.000 0.268 2056 G HA3 -0.294 3.666 3.960 0.001 0.000 0.268 2056 G C 0.505 175.407 174.900 0.004 0.000 0.975 2056 G CA 0.199 45.302 45.100 0.005 0.000 0.648 2056 G HN 0.522 nan 8.290 nan 0.000 0.538 2057 V N 2.178 122.093 119.914 0.001 0.000 2.162 2057 V HA 0.284 4.404 4.120 0.001 0.000 0.255 2057 V C 0.399 176.492 176.094 -0.001 0.000 1.304 2057 V CA -0.729 61.570 62.300 -0.001 0.000 1.198 2057 V CB 0.511 32.331 31.823 -0.004 0.000 1.333 2057 V HN 0.414 nan 8.190 nan 0.000 0.493 2058 N N 2.986 121.687 118.700 0.002 0.000 2.419 2058 N HA 0.191 4.931 4.740 0.001 0.000 0.264 2058 N C 0.352 175.860 175.510 -0.004 0.000 1.031 2058 N CA -0.120 52.932 53.050 0.003 0.000 0.951 2058 N CB 2.137 40.632 38.487 0.012 0.000 1.101 2058 N HN 0.280 nan 8.380 nan 0.000 0.488 2059 V N 2.075 121.984 119.914 -0.010 0.000 3.415 2059 V HA 0.017 4.137 4.120 0.001 0.000 0.325 2059 V C 0.819 176.879 176.094 -0.057 0.000 1.313 2059 V CA 0.078 62.363 62.300 -0.024 0.000 1.228 2059 V CB -0.985 30.831 31.823 -0.012 0.000 1.131 2059 V HN 0.647 nan 8.190 nan 0.000 0.433 2060 S N -2.195 113.489 115.700 -0.026 0.000 2.718 2060 S HA 0.335 4.805 4.470 0.001 0.000 0.300 2060 S C 0.429 175.036 174.600 0.013 0.000 1.117 2060 S CA -0.691 57.502 58.200 -0.011 0.000 1.002 2060 S CB 1.067 64.308 63.200 0.069 0.000 1.092 2060 S HN 0.299 nan 8.310 nan 0.000 0.542 2061 W N 0.926 122.238 121.300 0.018 0.000 2.325 2061 W HA -0.039 4.621 4.660 0.000 0.000 0.299 2061 W C 2.456 178.984 176.519 0.014 0.000 1.215 2061 W CA 1.339 58.695 57.345 0.018 0.000 1.244 2061 W CB -0.320 29.148 29.460 0.014 0.000 1.140 2061 W HN 0.767 nan 8.180 nan 0.000 0.523 2062 K N 0.812 121.356 120.400 0.240 0.000 2.286 2062 K HA -0.101 4.219 4.320 0.001 0.000 0.203 2062 K C 0.956 177.612 176.600 0.094 0.000 1.045 2062 K CA 0.784 57.155 56.287 0.141 0.000 0.935 2062 K CB -0.433 32.127 32.500 0.101 0.000 0.737 2062 K HN 0.039 nan 8.250 nan 0.000 0.460 2063 A N 1.776 124.642 122.820 0.076 0.000 2.540 2063 A HA 0.142 4.462 4.320 0.001 0.000 0.264 2063 A C -0.446 177.169 177.584 0.052 0.000 1.080 2063 A CA 0.546 52.611 52.037 0.047 0.000 0.776 2063 A CB -0.142 18.873 19.000 0.024 0.000 1.011 2063 A HN 0.326 nan 8.150 nan 0.000 0.514 2064 L N 3.625 124.874 121.223 0.043 0.000 2.482 2064 L HA 0.470 4.810 4.340 0.001 0.000 0.269 2064 L C 0.815 177.701 176.870 0.028 0.000 0.967 2064 L CA -0.601 54.263 54.840 0.040 0.000 0.851 2064 L CB 1.986 44.072 42.059 0.044 0.000 1.242 2064 L HN 0.856 nan 8.230 nan 0.000 0.404 2065 G N 0.000 108.814 108.800 0.023 0.000 0.000 2065 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 2065 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 2065 G CA 0.000 45.111 45.100 0.018 0.000 0.000 2065 G HN 0.000 nan 8.290 nan 0.000 0.000