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 1w5k_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMRQIEDRLE EILSKLHHIC NELARIRRLL GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.223 120.823 119.600 0.001 0.000 2.149 2 M HA -0.019 4.461 4.480 0.000 0.000 0.261 2 M C 2.067 178.368 176.300 0.001 0.000 1.064 2 M CA 2.285 57.586 55.300 0.001 0.000 1.102 2 M CB -0.451 32.149 32.600 0.001 0.000 1.369 2 M HN 0.071 nan 8.290 nan 0.000 0.408 3 R N -0.421 120.080 120.500 0.002 0.000 2.115 3 R HA -0.077 4.263 4.340 0.000 0.000 0.230 3 R C 2.112 178.413 176.300 0.002 0.000 1.111 3 R CA 2.060 58.161 56.100 0.002 0.000 0.976 3 R CB -0.869 29.432 30.300 0.002 0.000 0.870 3 R HN 0.792 nan 8.270 nan 0.000 0.445 4 Q N -0.483 119.319 119.800 0.002 0.000 2.119 4 Q HA 0.031 4.371 4.340 0.000 0.000 0.201 4 Q C 2.293 178.295 176.000 0.003 0.000 0.972 4 Q CA 1.926 57.730 55.803 0.003 0.000 0.847 4 Q CB -0.187 28.552 28.738 0.002 0.000 0.903 4 Q HN 0.467 nan 8.270 nan 0.000 0.433 5 I N 0.716 121.287 120.570 0.002 0.000 2.252 5 I HA -0.248 3.922 4.170 0.000 0.000 0.245 5 I C 1.931 178.049 176.117 0.003 0.000 1.102 5 I CA 1.194 62.495 61.300 0.002 0.000 1.385 5 I CB -0.152 37.849 38.000 0.002 0.000 1.064 5 I HN 0.220 nan 8.210 nan 0.000 0.414 6 E N 0.795 120.996 120.200 0.002 0.000 2.077 6 E HA -0.231 4.119 4.350 0.000 0.000 0.193 6 E C 1.713 178.316 176.600 0.003 0.000 0.989 6 E CA 1.365 57.766 56.400 0.002 0.000 0.800 6 E CB -0.060 29.642 29.700 0.002 0.000 0.746 6 E HN 0.431 nan 8.360 nan 0.000 0.452 7 D N 0.238 120.640 120.400 0.004 0.000 2.104 7 D HA -0.174 4.466 4.640 0.000 0.000 0.194 7 D C 1.991 178.295 176.300 0.006 0.000 0.994 7 D CA 1.041 55.044 54.000 0.005 0.000 0.830 7 D CB -0.154 40.648 40.800 0.005 0.000 0.959 7 D HN -0.050 nan 8.370 nan 0.000 0.452 8 R N 0.218 120.722 120.500 0.006 0.000 2.115 8 R HA -0.028 4.312 4.340 0.000 0.000 0.230 8 R C 1.947 178.251 176.300 0.007 0.000 1.111 8 R CA 0.543 56.647 56.100 0.007 0.000 0.976 8 R CB -0.657 29.646 30.300 0.005 0.000 0.870 8 R HN 0.066 nan 8.270 nan 0.000 0.445 9 L N 1.001 122.227 121.223 0.005 0.000 2.093 9 L HA -0.039 4.301 4.340 0.000 0.000 0.208 9 L C 1.768 178.642 176.870 0.006 0.000 1.085 9 L CA 1.779 56.622 54.840 0.005 0.000 0.755 9 L CB -0.761 41.300 42.059 0.003 0.000 0.904 9 L HN 0.291 nan 8.230 nan 0.000 0.435 10 E N -0.663 119.540 120.200 0.006 0.000 2.072 10 E HA -0.203 4.147 4.350 0.000 0.000 0.191 10 E C 2.157 178.765 176.600 0.013 0.000 0.985 10 E CA 1.265 57.669 56.400 0.007 0.000 0.801 10 E CB -0.012 29.692 29.700 0.007 0.000 0.750 10 E HN 0.659 nan 8.360 nan 0.000 0.452 11 E N 1.186 121.396 120.200 0.015 0.000 2.077 11 E HA -0.164 4.186 4.350 0.000 0.000 0.193 11 E C 1.813 178.429 176.600 0.026 0.000 0.989 11 E CA 1.271 57.684 56.400 0.023 0.000 0.800 11 E CB -0.831 28.880 29.700 0.018 0.000 0.746 11 E HN 0.248 nan 8.360 nan 0.000 0.452 12 I N 0.087 120.668 120.570 0.018 0.000 2.226 12 I HA -0.208 3.962 4.170 0.000 0.000 0.245 12 I C 2.738 178.864 176.117 0.015 0.000 1.100 12 I CA 1.119 62.429 61.300 0.017 0.000 1.374 12 I CB -0.132 37.874 38.000 0.010 0.000 1.057 12 I HN 0.228 nan 8.210 nan 0.000 0.413 13 L N -0.355 120.872 121.223 0.008 0.000 2.083 13 L HA -0.237 4.103 4.340 0.000 0.000 0.209 13 L C 2.725 179.590 176.870 -0.008 0.000 1.083 13 L CA 1.418 56.256 54.840 -0.003 0.000 0.752 13 L CB -0.553 41.501 42.059 -0.008 0.000 0.899 13 L HN 0.251 nan 8.230 nan 0.000 0.433 14 S N -0.153 115.556 115.700 0.014 0.000 2.355 14 S HA -0.187 4.283 4.470 0.000 0.000 0.222 14 S C 2.013 176.676 174.600 0.104 0.000 1.031 14 S CA 1.323 59.545 58.200 0.036 0.000 0.993 14 S CB 0.011 63.262 63.200 0.085 0.000 0.859 14 S HN 0.325 nan 8.310 nan 0.000 0.453 15 K N 0.601 121.067 120.400 0.109 0.000 2.057 15 K HA 0.016 4.336 4.320 0.000 0.000 0.207 15 K C 2.153 178.804 176.600 0.084 0.000 1.049 15 K CA 1.350 57.714 56.287 0.127 0.000 0.931 15 K CB -0.392 32.151 32.500 0.071 0.000 0.714 15 K HN 0.360 nan 8.250 nan 0.000 0.440 16 L N 0.341 121.583 121.223 0.033 0.000 2.042 16 L HA -0.259 4.081 4.340 0.000 0.000 0.210 16 L C 2.610 179.470 176.870 -0.017 0.000 1.076 16 L CA 1.394 56.240 54.840 0.010 0.000 0.749 16 L CB -0.669 41.390 42.059 -0.001 0.000 0.893 16 L HN 0.307 nan 8.230 nan 0.000 0.432 17 H N -2.625 116.403 119.070 -0.070 0.000 2.353 17 H HA -0.141 4.415 4.556 0.000 0.000 0.300 17 H C 2.334 177.557 175.328 -0.175 0.000 1.090 17 H CA 1.395 57.353 56.048 -0.150 0.000 1.327 17 H CB -0.460 29.157 29.762 -0.243 0.000 1.383 17 H HN 0.491 nan 8.280 nan 0.000 0.508 18 H N -0.675 118.395 119.070 -0.000 0.000 2.395 18 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 18 H C 2.516 177.844 175.328 -0.000 0.000 1.070 18 H CA 1.282 57.330 56.048 -0.000 0.000 1.356 18 H CB -0.232 29.530 29.762 -0.000 0.000 1.401 18 H HN 0.394 nan 8.280 nan 0.000 0.524 19 I N -0.033 120.598 120.570 0.101 0.000 2.226 19 I HA -0.274 3.896 4.170 0.000 0.000 0.245 19 I C 2.561 178.697 176.117 0.031 0.000 1.100 19 I CA 0.680 62.014 61.300 0.056 0.000 1.374 19 I CB -0.159 37.864 38.000 0.039 0.000 1.057 19 I HN 0.202 nan 8.210 nan 0.000 0.413 20 C N 0.750 120.057 119.300 0.013 0.000 2.432 20 C HA -0.142 4.318 4.460 0.000 0.000 0.277 20 C C 2.625 177.618 174.990 0.005 0.000 1.249 20 C CA 0.924 59.942 59.018 0.000 0.000 1.725 20 C CB -1.400 26.330 27.740 -0.017 0.000 2.028 20 C HN 0.549 nan 8.230 nan 0.000 0.477 21 N N 0.860 119.566 118.700 0.009 0.000 2.104 21 N HA -0.150 4.590 4.740 0.000 0.000 0.190 21 N C 1.646 177.174 175.510 0.031 0.000 1.024 21 N CA 1.551 54.614 53.050 0.021 0.000 0.853 21 N CB -0.566 37.946 38.487 0.042 0.000 1.008 21 N HN 0.666 nan 8.380 nan 0.000 0.424 22 E N 0.801 121.025 120.200 0.041 0.000 2.072 22 E HA 0.007 4.357 4.350 0.000 0.000 0.191 22 E C 1.919 178.531 176.600 0.021 0.000 0.985 22 E CA 0.672 57.092 56.400 0.033 0.000 0.801 22 E CB -0.270 29.452 29.700 0.037 0.000 0.750 22 E HN 0.286 nan 8.360 nan 0.000 0.452 23 L N 0.047 121.281 121.223 0.018 0.000 2.083 23 L HA -0.119 4.221 4.340 0.000 0.000 0.209 23 L C 2.501 179.377 176.870 0.009 0.000 1.083 23 L CA 1.066 55.913 54.840 0.011 0.000 0.752 23 L CB -0.495 41.569 42.059 0.009 0.000 0.899 23 L HN 0.259 nan 8.230 nan 0.000 0.433 24 A N -0.056 122.769 122.820 0.009 0.000 1.898 24 A HA -0.172 4.148 4.320 0.000 0.000 0.216 24 A C 2.394 179.983 177.584 0.008 0.000 1.181 24 A CA 1.229 53.270 52.037 0.006 0.000 0.620 24 A CB -0.382 18.620 19.000 0.005 0.000 0.819 24 A HN 0.291 nan 8.150 nan 0.000 0.442 25 R N -0.590 119.917 120.500 0.011 0.000 2.081 25 R HA -0.027 4.313 4.340 0.000 0.000 0.235 25 R C 2.016 178.321 176.300 0.009 0.000 1.131 25 R CA 1.528 57.635 56.100 0.011 0.000 0.960 25 R CB -0.479 29.830 30.300 0.014 0.000 0.856 25 R HN 0.557 nan 8.270 nan 0.000 0.436 26 I N 0.312 120.888 120.570 0.009 0.000 2.163 26 I HA -0.316 3.854 4.170 0.000 0.000 0.243 26 I C 2.782 178.903 176.117 0.005 0.000 1.085 26 I CA 1.266 62.570 61.300 0.007 0.000 1.347 26 I CB -0.283 37.721 38.000 0.007 0.000 1.044 26 I HN 0.172 nan 8.210 nan 0.000 0.408 27 R N 0.422 120.925 120.500 0.005 0.000 2.105 27 R HA -0.192 4.148 4.340 0.000 0.000 0.239 27 R C 2.639 178.942 176.300 0.004 0.000 1.135 27 R CA 1.515 57.618 56.100 0.004 0.000 0.967 27 R CB -0.129 30.173 30.300 0.003 0.000 0.861 27 R HN 0.066 nan 8.270 nan 0.000 0.442 28 R N -0.299 120.204 120.500 0.004 0.000 2.062 28 R HA -0.036 4.304 4.340 0.000 0.000 0.231 28 R C 2.451 178.753 176.300 0.004 0.000 1.136 28 R CA 1.495 57.598 56.100 0.004 0.000 0.948 28 R CB -1.321 28.981 30.300 0.004 0.000 0.845 28 R HN 0.254 nan 8.270 nan 0.000 0.430 29 L N 0.830 122.055 121.223 0.004 0.000 2.051 29 L HA -0.098 4.243 4.340 0.000 0.000 0.214 29 L C 2.658 179.530 176.870 0.003 0.000 1.076 29 L CA 2.126 56.968 54.840 0.004 0.000 0.758 29 L CB -1.148 40.913 42.059 0.004 0.000 0.890 29 L HN 0.442 nan 8.230 nan 0.000 0.433 30 L N -0.608 120.617 121.223 0.003 0.000 2.093 30 L HA -0.057 4.283 4.340 0.000 0.000 0.208 30 L C 2.716 179.587 176.870 0.002 0.000 1.085 30 L CA 1.385 56.227 54.840 0.002 0.000 0.755 30 L CB -1.062 40.999 42.059 0.003 0.000 0.904 30 L HN 0.475 nan 8.230 nan 0.000 0.435 31 G N -0.656 108.145 108.800 0.002 0.000 2.534 31 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 31 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 31 G C 1.253 176.154 174.900 0.002 0.000 1.128 31 G CA 0.118 45.219 45.100 0.002 0.000 0.784 31 G HN 0.413 nan 8.290 nan 0.000 0.542 32 E N -0.318 119.883 120.200 0.002 0.000 2.465 32 E HA 0.138 4.488 4.350 0.000 0.000 0.191 32 E C 1.113 177.714 176.600 0.002 0.000 1.053 32 E CA -0.289 56.112 56.400 0.002 0.000 0.869 32 E CB 0.401 30.102 29.700 0.002 0.000 0.977 32 E HN 0.325 nan 8.360 nan 0.000 0.483 33 R N 0.000 120.501 120.500 0.002 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 56.101 56.100 0.001 0.000 0.921 33 R CB 0.000 30.301 30.300 0.001 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535