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 3eh4_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEKPKGALAV ILVLTLTILV FWLGVYAVFF ARG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 3 E N 0.316 120.515 120.200 -0.002 0.000 0.991 3 E HA 0.212 4.562 4.350 -0.000 0.000 0.160 3 E C -1.135 175.463 176.600 -0.002 0.000 2.310 3 E CA -0.693 55.706 56.400 -0.002 0.000 1.355 3 E CB 0.123 29.822 29.700 -0.002 0.000 1.014 3 E HN 0.035 nan 8.360 nan 0.000 0.813 4 K N 2.996 123.394 120.400 -0.002 0.000 2.441 4 K HA -0.019 4.300 4.320 -0.000 0.000 0.273 4 K C -1.898 174.700 176.600 -0.002 0.000 1.090 4 K CA -0.230 56.055 56.287 -0.002 0.000 1.158 4 K CB 0.251 32.750 32.500 -0.002 0.000 0.847 4 K HN 0.006 nan 8.250 nan 0.000 0.483 5 P HA 0.044 nan 4.420 nan 0.000 0.218 5 P C -0.756 176.542 177.300 -0.002 0.000 1.793 5 P CA -0.134 62.965 63.100 -0.003 0.000 0.941 5 P CB 0.122 31.820 31.700 -0.003 0.000 1.919 6 K N -0.223 120.176 120.400 -0.002 0.000 2.218 6 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 6 K C 2.138 178.738 176.600 -0.000 0.000 1.046 6 K CA 1.725 58.012 56.287 -0.001 0.000 0.933 6 K CB -0.851 31.649 32.500 -0.000 0.000 0.728 6 K HN 0.281 nan 8.250 nan 0.000 0.454 7 G N 1.317 110.117 108.800 -0.000 0.000 2.411 7 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.213 7 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.213 7 G C 1.713 176.613 174.900 0.000 0.000 1.166 7 G CA 0.528 45.628 45.100 0.001 0.000 0.802 7 G HN 0.345 nan 8.290 nan 0.000 0.533 8 A N 0.786 123.605 122.820 -0.001 0.000 1.933 8 A HA 0.094 4.413 4.320 -0.000 0.000 0.218 8 A C 2.404 179.986 177.584 -0.003 0.000 1.175 8 A CA 1.107 53.143 52.037 -0.002 0.000 0.628 8 A CB -0.411 18.587 19.000 -0.004 0.000 0.814 8 A HN 0.340 nan 8.150 nan 0.000 0.444 9 L N -0.792 120.429 121.223 -0.003 0.000 2.042 9 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 9 L C 3.080 179.950 176.870 -0.001 0.000 1.076 9 L CA 1.236 56.074 54.840 -0.003 0.000 0.749 9 L CB -0.665 41.392 42.059 -0.003 0.000 0.893 9 L HN 0.457 nan 8.230 nan 0.000 0.432 10 A N -0.637 122.183 122.820 0.001 0.000 2.019 10 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 10 A C 2.317 179.904 177.584 0.004 0.000 1.164 10 A CA 1.526 53.565 52.037 0.003 0.000 0.644 10 A CB -0.611 18.392 19.000 0.004 0.000 0.805 10 A HN 0.234 nan 8.150 nan 0.000 0.449 11 V N 0.591 120.506 119.914 0.002 0.000 2.488 11 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 11 V C 2.336 178.431 176.094 0.001 0.000 1.046 11 V CA 1.757 64.058 62.300 0.002 0.000 1.053 11 V CB -0.524 31.299 31.823 0.000 0.000 0.679 11 V HN 0.773 nan 8.190 nan 0.000 0.458 12 I N -2.902 117.667 120.570 -0.002 0.000 3.059 12 I HA -0.035 4.135 4.170 -0.000 0.000 0.270 12 I C 2.202 178.317 176.117 -0.003 0.000 1.238 12 I CA 0.984 62.281 61.300 -0.006 0.000 1.478 12 I CB -0.291 37.703 38.000 -0.010 0.000 1.097 12 I HN 0.172 nan 8.210 nan 0.000 0.455 13 L N 1.147 122.371 121.223 0.001 0.000 2.044 13 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 13 L C 2.650 179.528 176.870 0.013 0.000 1.075 13 L CA 1.568 56.411 54.840 0.005 0.000 0.747 13 L CB -0.187 41.875 42.059 0.005 0.000 0.903 13 L HN 0.177 nan 8.230 nan 0.000 0.435 14 V N 0.352 120.274 119.914 0.015 0.000 2.332 14 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 14 V C 2.556 178.665 176.094 0.025 0.000 1.055 14 V CA 1.715 64.029 62.300 0.023 0.000 1.038 14 V CB -0.628 31.208 31.823 0.022 0.000 0.651 14 V HN 0.418 nan 8.190 nan 0.000 0.450 15 L N -0.075 121.155 121.223 0.012 0.000 2.017 15 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 15 L C 2.402 179.277 176.870 0.009 0.000 1.073 15 L CA 2.475 57.316 54.840 0.003 0.000 0.745 15 L CB -1.269 40.784 42.059 -0.011 0.000 0.894 15 L HN 0.341 nan 8.230 nan 0.000 0.432 16 T N 0.279 114.837 114.554 0.007 0.000 2.595 16 T HA -0.217 4.133 4.350 -0.000 0.000 0.264 16 T C 2.012 176.731 174.700 0.032 0.000 1.058 16 T CA 2.038 64.142 62.100 0.007 0.000 1.166 16 T CB -0.514 68.352 68.868 -0.004 0.000 0.863 16 T HN 0.330 nan 8.240 nan 0.000 0.415 17 L N 0.725 121.972 121.223 0.040 0.000 2.089 17 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 17 L C 2.818 179.753 176.870 0.109 0.000 1.079 17 L CA 1.497 56.374 54.840 0.063 0.000 0.758 17 L CB -1.084 41.007 42.059 0.053 0.000 0.891 17 L HN 0.394 nan 8.230 nan 0.000 0.433 18 T N -0.235 114.387 114.554 0.112 0.000 2.770 18 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 18 T C 1.894 176.732 174.700 0.230 0.000 1.039 18 T CA 1.154 63.369 62.100 0.190 0.000 1.142 18 T CB -0.216 68.731 68.868 0.133 0.000 0.868 18 T HN 0.179 nan 8.240 nan 0.000 0.435 19 I N 1.047 121.678 120.570 0.101 0.000 2.145 19 I HA -0.222 3.948 4.170 -0.000 0.000 0.244 19 I C 2.362 178.609 176.117 0.217 0.000 1.075 19 I CA 1.390 62.753 61.300 0.106 0.000 1.332 19 I CB -0.516 37.500 38.000 0.027 0.000 1.033 19 I HN 0.193 nan 8.210 nan 0.000 0.410 20 L N -0.247 121.073 121.223 0.163 0.000 1.994 20 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 20 L C 2.589 179.602 176.870 0.239 0.000 1.071 20 L CA 1.247 56.191 54.840 0.172 0.000 0.745 20 L CB -0.557 41.559 42.059 0.095 0.000 0.892 20 L HN 0.084 nan 8.230 nan 0.000 0.431 21 V N -0.846 119.199 119.914 0.219 0.000 2.427 21 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 21 V C 2.251 178.464 176.094 0.199 0.000 1.051 21 V CA 1.585 63.992 62.300 0.178 0.000 1.048 21 V CB -0.518 31.376 31.823 0.119 0.000 0.666 21 V HN 0.190 nan 8.190 nan 0.000 0.456 22 F N -1.180 118.838 119.950 0.113 0.000 2.069 22 F HA -0.204 4.323 4.527 0.000 0.000 0.298 22 F C 2.153 178.020 175.800 0.112 0.000 1.113 22 F CA 2.176 60.234 58.000 0.096 0.000 1.214 22 F CB -0.689 38.366 39.000 0.092 0.000 0.978 22 F HN 0.181 nan 8.300 nan 0.000 0.474 23 W N -0.124 121.314 121.300 0.229 0.000 2.378 23 W HA -0.171 4.488 4.660 -0.001 0.000 0.313 23 W C 2.172 178.778 176.519 0.146 0.000 1.197 23 W CA 1.144 58.573 57.345 0.140 0.000 1.304 23 W CB -0.469 29.025 29.460 0.058 0.000 1.148 23 W HN -0.132 nan 8.180 nan 0.000 0.494 24 L N 0.348 121.827 121.223 0.427 0.000 2.056 24 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 24 L C 2.587 179.590 176.870 0.222 0.000 1.078 24 L CA 2.215 57.265 54.840 0.349 0.000 0.749 24 L CB -1.755 40.467 42.059 0.271 0.000 0.901 24 L HN 0.126 nan 8.230 nan 0.000 0.433 25 G N -0.992 107.892 108.800 0.140 0.000 2.514 25 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 25 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 25 G C 1.611 176.541 174.900 0.050 0.000 1.198 25 G CA 1.162 46.300 45.100 0.063 0.000 0.780 25 G HN 0.270 nan 8.290 nan 0.000 0.565 26 V N -0.179 119.741 119.914 0.011 0.000 2.720 26 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 26 V C 2.233 178.332 176.094 0.009 0.000 1.082 26 V CA 1.468 63.755 62.300 -0.022 0.000 1.101 26 V CB -0.637 31.142 31.823 -0.072 0.000 0.693 26 V HN 0.470 nan 8.190 nan 0.000 0.479 27 Y N 1.108 121.329 120.300 -0.131 0.000 2.263 27 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 27 Y C 2.325 178.375 175.900 0.250 0.000 1.130 27 Y CA 1.002 59.080 58.100 -0.037 0.000 1.179 27 Y CB -0.469 37.981 38.460 -0.016 0.000 0.998 27 Y HN 0.174 nan 8.280 nan 0.000 0.532 28 A N -0.631 122.304 122.820 0.191 0.000 1.832 28 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 28 A C 2.354 180.003 177.584 0.108 0.000 1.200 28 A CA 1.967 54.085 52.037 0.135 0.000 0.610 28 A CB -1.386 17.674 19.000 0.100 0.000 0.842 28 A HN 0.229 nan 8.150 nan 0.000 0.444 29 V N -0.651 119.304 119.914 0.068 0.000 2.280 29 V HA -0.389 3.731 4.120 -0.000 0.000 0.258 29 V C 2.325 178.437 176.094 0.031 0.000 1.081 29 V CA 2.773 65.093 62.300 0.035 0.000 1.070 29 V CB -1.158 30.677 31.823 0.021 0.000 0.666 29 V HN 0.642 nan 8.190 nan 0.000 0.450 30 F N 0.038 119.921 119.950 -0.111 0.000 2.069 30 F HA -0.210 4.316 4.527 -0.000 0.000 0.298 30 F C 2.052 177.690 175.800 -0.270 0.000 1.113 30 F CA 1.922 59.793 58.000 -0.214 0.000 1.214 30 F CB -0.419 38.398 39.000 -0.303 0.000 0.978 30 F HN 0.118 nan 8.300 nan 0.000 0.474 31 F N 0.716 120.568 119.950 -0.163 0.000 2.102 31 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 31 F C 2.663 178.333 175.800 -0.216 0.000 1.105 31 F CA 1.401 59.263 58.000 -0.230 0.000 1.239 31 F CB -1.379 37.527 39.000 -0.156 0.000 0.991 31 F HN 0.079 nan 8.300 nan 0.000 0.474 32 A N 0.170 123.011 122.820 0.034 0.000 2.009 32 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 32 A C 2.021 179.544 177.584 -0.101 0.000 1.175 32 A CA 1.978 53.999 52.037 -0.027 0.000 0.651 32 A CB -0.715 18.276 19.000 -0.015 0.000 0.815 32 A HN 0.435 nan 8.150 nan 0.000 0.459 33 R N -0.747 119.636 120.500 -0.195 0.000 2.388 33 R HA 0.243 4.583 4.340 -0.000 0.000 0.247 33 R C 0.936 177.053 176.300 -0.304 0.000 0.931 33 R CA 0.185 56.152 56.100 -0.221 0.000 1.082 33 R CB 0.348 30.522 30.300 -0.210 0.000 1.135 33 R HN 0.437 nan 8.270 nan 0.000 0.525 34 G N 0.000 108.588 108.800 -0.353 0.000 5.446 34 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 34 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 34 G CA 0.000 44.859 45.100 -0.402 0.000 0.502 34 G HN 0.000 nan 8.290 nan 0.000 0.925