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 2eri_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGEScVFIPc ISTLLGcScK NKVcYRNGVI P 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 1 c HA 0.000 4.549 4.570 -0.035 0.000 0.325 1 c C 0.000 174.038 174.090 -0.087 0.000 1.270 1 c CA 0.000 56.283 56.329 -0.076 0.000 1.963 1 c CB 0.000 42.472 42.510 -0.063 0.000 2.134 2 G N 0.090 108.806 108.800 -0.139 0.000 2.176 2 G HA2 -0.327 3.565 3.960 -0.113 0.000 0.232 2 G HA3 -0.327 3.590 3.960 -0.072 0.000 0.232 2 G C -0.489 174.351 174.900 -0.101 0.000 0.986 2 G CA 0.122 45.158 45.100 -0.106 0.000 0.643 2 G HN 0.031 8.153 8.290 -0.220 0.036 0.522 3 E N 0.319 120.449 120.200 -0.117 0.000 2.318 3 E HA 0.255 4.570 4.350 -0.060 0.000 0.265 3 E C -1.370 175.173 176.600 -0.095 0.000 1.069 3 E CA -1.033 55.316 56.400 -0.084 0.000 0.893 3 E CB 1.335 30.997 29.700 -0.063 0.000 1.076 3 E HN -0.062 8.132 8.360 -0.141 0.081 0.414 4 S N 1.036 116.710 115.700 -0.043 0.000 2.594 4 S HA 0.453 4.900 4.470 -0.038 0.000 0.296 4 S C -0.460 174.159 174.600 0.032 0.000 1.124 4 S CA -1.148 57.045 58.200 -0.012 0.000 1.011 4 S CB 1.601 64.809 63.200 0.015 0.000 1.016 4 S HN 0.288 8.582 8.310 -0.027 0.000 0.485 5 c N 1.954 120.577 118.600 0.037 0.000 2.404 5 c HA 0.715 5.644 4.570 0.064 -0.321 0.325 5 c C 1.413 175.545 174.090 0.070 0.000 1.363 5 c CA -2.401 53.961 56.329 0.055 0.000 1.775 5 c CB -0.887 41.646 42.510 0.039 0.000 2.254 5 c HN 0.405 8.556 8.230 0.023 0.093 0.568 6 V N 2.720 122.704 119.914 0.116 0.000 2.358 6 V HA -0.349 3.785 4.120 0.023 0.000 0.246 6 V C 1.388 177.503 176.094 0.034 0.000 1.047 6 V CA 4.500 66.864 62.300 0.107 0.000 1.035 6 V CB -0.173 31.789 31.823 0.231 0.000 0.658 6 V HN -0.149 8.004 8.190 0.129 0.115 0.452 7 F N -3.409 116.540 119.950 -0.003 0.000 2.514 7 F HA 0.037 4.564 4.527 -0.000 0.000 0.281 7 F C 0.489 176.288 175.800 -0.001 0.000 1.060 7 F CA 1.200 59.199 58.000 -0.002 0.000 1.397 7 F CB 1.665 40.663 39.000 -0.003 0.000 1.129 7 F HN -0.227 8.331 8.300 0.429 0.000 0.620 8 I N -6.568 114.117 120.570 0.192 0.000 2.828 8 I HA 0.602 4.821 4.170 0.082 0.000 0.302 8 I C -3.140 173.017 176.117 0.066 0.000 1.101 8 I CA -3.507 57.853 61.300 0.101 0.000 1.031 8 I CB 1.828 39.878 38.000 0.084 0.000 1.231 8 I HN -0.605 7.735 8.210 0.217 0.000 0.427 9 P HA 0.085 4.524 4.420 0.032 0.000 0.269 9 P C -0.536 176.779 177.300 0.026 0.000 1.215 9 P CA -0.301 62.818 63.100 0.032 0.000 0.780 9 P CB 0.349 32.064 31.700 0.025 0.000 0.898 10 c N 0.284 118.897 118.600 0.021 0.000 2.641 10 c HA -0.194 4.436 4.570 0.006 -0.056 0.412 10 c C 1.847 175.943 174.090 0.009 0.000 1.312 10 c CA 0.631 56.967 56.329 0.011 0.000 1.838 10 c CB -0.791 41.725 42.510 0.009 0.000 2.682 10 c HN 0.291 8.535 8.230 0.024 0.000 0.627 11 I N 3.177 123.749 120.570 0.003 0.000 2.585 11 I HA -0.044 4.129 4.170 0.006 0.000 0.254 11 I C 1.938 178.056 176.117 0.002 0.000 1.129 11 I CA 1.661 62.963 61.300 0.003 0.000 1.455 11 I CB 0.504 38.503 38.000 -0.002 0.000 1.111 11 I HN 1.038 9.636 8.210 -0.002 -0.389 0.433 12 S N 0.270 115.970 115.700 0.000 0.000 2.930 12 S HA 0.071 4.542 4.470 0.002 0.000 0.257 12 S C 0.530 175.135 174.600 0.008 0.000 1.208 12 S CA -0.684 57.517 58.200 0.002 0.000 1.233 12 S CB -1.286 61.913 63.200 -0.002 0.000 0.900 12 S HN -0.483 8.277 8.310 -0.003 -0.453 0.472 13 T N 1.133 115.693 114.554 0.010 0.000 2.915 13 T HA -0.203 4.339 4.350 0.018 -0.181 0.269 13 T C 0.940 175.648 174.700 0.013 0.000 1.071 13 T CA 2.595 64.703 62.100 0.014 0.000 1.132 13 T CB -0.243 68.634 68.868 0.014 0.000 0.878 13 T HN -0.166 7.947 8.240 0.008 0.132 0.479 14 L N -0.441 120.788 121.223 0.010 0.000 2.083 14 L HA -0.242 4.104 4.340 0.009 0.000 0.209 14 L C 1.590 178.465 176.870 0.009 0.000 1.083 14 L CA 1.928 56.773 54.840 0.009 0.000 0.752 14 L CB -0.443 41.620 42.059 0.006 0.000 0.899 14 L HN -0.697 7.503 8.230 0.008 0.035 0.433 15 L N -2.866 118.362 121.223 0.010 0.000 2.072 15 L HA -0.122 4.224 4.340 0.010 0.000 0.205 15 L C 0.826 177.705 176.870 0.015 0.000 1.079 15 L CA 1.231 56.077 54.840 0.011 0.000 0.752 15 L CB 0.748 42.812 42.059 0.009 0.000 0.906 15 L HN -0.715 7.405 8.230 0.009 0.115 0.436 16 G N -4.877 103.934 108.800 0.019 0.000 2.456 16 G HA2 -0.209 3.765 3.960 0.023 0.000 0.208 16 G HA3 -0.209 3.766 3.960 0.025 0.000 0.208 16 G C -1.037 173.884 174.900 0.036 0.000 1.004 16 G CA -0.508 44.608 45.100 0.025 0.000 0.791 16 G HN -0.547 7.681 8.290 0.017 0.072 0.537 17 c N 3.598 122.217 118.600 0.032 0.000 2.520 17 c HA 0.109 4.804 4.570 0.059 -0.089 0.369 17 c C -0.212 173.906 174.090 0.047 0.000 1.244 17 c CA -0.750 55.603 56.329 0.040 0.000 1.677 17 c CB -2.637 39.882 42.510 0.015 0.000 2.324 17 c HN 0.054 8.298 8.230 0.023 0.000 0.557 18 S N 6.271 122.016 115.700 0.075 0.000 2.541 18 S HA 0.196 4.698 4.470 0.052 0.000 0.283 18 S C -1.016 173.645 174.600 0.102 0.000 1.196 18 S CA -1.071 57.173 58.200 0.073 0.000 1.062 18 S CB 1.861 65.101 63.200 0.067 0.000 1.009 18 S HN 1.052 9.328 8.310 0.097 0.092 0.502 19 c N 5.456 124.101 118.600 0.076 0.000 2.624 19 c HA -0.103 4.520 4.570 0.087 0.000 0.397 19 c C -0.339 173.815 174.090 0.107 0.000 1.331 19 c CA 0.082 56.460 56.329 0.083 0.000 1.716 19 c CB -1.460 41.081 42.510 0.051 0.000 2.452 19 c HN 0.646 8.910 8.230 0.056 0.000 0.586 20 K N 9.954 130.461 120.400 0.179 0.000 2.565 20 K HA 0.169 4.542 4.320 0.088 0.000 0.249 20 K C -0.856 175.861 176.600 0.194 0.000 0.958 20 K CA -0.145 56.237 56.287 0.159 0.000 0.806 20 K CB 2.472 35.046 32.500 0.124 0.000 1.194 20 K HN 1.043 9.310 8.250 0.225 0.118 0.434 21 N N 5.995 124.756 118.700 0.102 0.000 2.747 21 N HA -0.324 4.448 4.740 0.053 0.000 0.249 21 N C -0.534 175.034 175.510 0.098 0.000 1.107 21 N CA 1.278 54.382 53.050 0.090 0.000 0.707 21 N CB -0.752 37.794 38.487 0.098 0.000 1.054 21 N HN 0.957 9.376 8.380 0.066 0.000 0.555 22 K N -11.164 109.283 120.400 0.079 0.000 3.472 22 K HA -0.366 3.981 4.320 0.045 0.000 0.315 22 K C -1.385 175.251 176.600 0.060 0.000 1.320 22 K CA 1.330 57.652 56.287 0.057 0.000 0.962 22 K CB -1.803 30.718 32.500 0.036 0.000 1.251 22 K HN 0.434 8.706 8.250 0.075 0.022 0.443 23 V N -1.647 118.323 119.914 0.093 0.000 2.628 23 V HA 0.179 4.265 4.120 -0.057 0.000 0.306 23 V C -0.797 175.252 176.094 -0.074 0.000 1.045 23 V CA -2.315 59.972 62.300 -0.022 0.000 0.905 23 V CB 2.369 34.155 31.823 -0.062 0.000 0.997 23 V HN -0.325 7.746 8.190 0.166 0.219 0.436 24 c N 5.374 123.837 118.600 -0.227 0.000 2.347 24 c HA 0.538 5.319 4.570 0.025 -0.196 0.353 24 c C -0.338 173.559 174.090 -0.322 0.000 1.273 24 c CA -0.509 55.736 56.329 -0.141 0.000 1.861 24 c CB -1.084 41.378 42.510 -0.079 0.000 2.420 24 c HN 0.487 8.470 8.230 -0.237 0.104 0.542 25 Y N 2.842 123.147 120.300 0.009 0.000 2.512 25 Y HA 0.681 5.446 4.550 0.007 -0.211 0.348 25 Y C -1.244 174.660 175.900 0.006 0.000 0.990 25 Y CA -1.600 56.505 58.100 0.007 0.000 1.033 25 Y CB 3.835 42.298 38.460 0.006 0.000 1.259 25 Y HN 0.851 9.282 8.280 0.251 0.000 0.461 26 R N -0.986 119.612 120.500 0.162 0.000 2.720 26 R HA 0.611 5.172 4.340 0.083 -0.171 0.272 26 R C 0.144 176.494 176.300 0.083 0.000 0.991 26 R CA -2.540 53.615 56.100 0.093 0.000 1.010 26 R CB 2.949 33.282 30.300 0.055 0.000 1.141 26 R HN 1.118 9.373 8.270 0.169 0.117 0.494 27 N N 0.324 119.055 118.700 0.052 0.000 2.735 27 N HA -0.393 4.364 4.740 0.027 0.000 0.248 27 N C 0.350 175.878 175.510 0.029 0.000 1.083 27 N CA 1.021 54.093 53.050 0.035 0.000 0.703 27 N CB -0.681 37.825 38.487 0.032 0.000 1.005 27 N HN 0.851 9.259 8.380 0.046 0.000 0.550 28 G N -3.211 105.608 108.800 0.031 0.000 3.909 28 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.218 28 G HA3 -0.406 3.547 3.960 -0.011 0.000 0.218 28 G C -1.161 173.719 174.900 -0.034 0.000 1.404 28 G CA 1.172 46.272 45.100 0.000 0.000 0.905 28 G HN 0.558 8.856 8.290 0.046 0.019 0.589 29 V N -3.349 116.550 119.914 -0.024 0.000 3.047 29 V HA 0.458 4.408 4.120 -0.284 0.000 0.374 29 V C -1.992 174.153 176.094 0.084 0.000 1.399 29 V CA -1.299 60.941 62.300 -0.099 0.000 1.251 29 V CB -0.258 31.475 31.823 -0.151 0.000 1.228 29 V HN -0.646 7.485 8.190 0.005 0.062 0.589 30 I N 4.667 125.345 120.570 0.180 0.000 2.307 30 I HA 0.487 4.751 4.170 0.157 0.000 0.289 30 I C -1.326 174.939 176.117 0.246 0.000 1.021 30 I CA -3.876 57.532 61.300 0.180 0.000 1.224 30 I CB 0.252 38.309 38.000 0.094 0.000 1.376 30 I HN 0.404 8.714 8.210 0.165 0.000 0.470 31 P HA 0.000 4.189 4.420 -0.333 0.031 0.216 31 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 31 P CB 0.000 31.704 31.700 0.007 0.000 0.726