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 2kbc_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESVRLCGLE YIRTVIYICA SSRW 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 K HA 0.000 4.324 4.320 0.007 0.000 0.191 1 K C 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 E N 2.062 122.267 120.200 0.009 0.000 2.218 2 E HA 0.364 4.719 4.350 0.008 0.000 0.263 2 E C -1.217 175.391 176.600 0.014 0.000 0.879 2 E CA -0.072 56.334 56.400 0.010 0.000 0.762 2 E CB 1.024 30.729 29.700 0.008 0.000 1.166 2 E HN 0.226 8.592 8.360 0.009 0.000 0.415 3 S N 3.251 118.961 115.700 0.016 0.000 2.720 3 S HA 0.258 4.742 4.470 0.025 0.000 0.287 3 S C -1.462 173.154 174.600 0.026 0.000 1.168 3 S CA -0.456 57.759 58.200 0.024 0.000 0.832 3 S CB 1.752 64.970 63.200 0.030 0.000 1.166 3 S HN 0.012 8.330 8.310 0.014 0.000 0.493 4 V N 0.850 120.786 119.914 0.037 0.000 2.649 4 V HA -0.009 4.128 4.120 0.028 0.000 0.292 4 V C -0.058 176.064 176.094 0.048 0.000 1.055 4 V CA -0.010 62.313 62.300 0.039 0.000 1.023 4 V CB 0.447 32.296 31.823 0.043 0.000 0.992 4 V HN 0.118 8.335 8.190 0.045 0.000 0.480 5 R N 5.079 125.601 120.500 0.037 0.000 2.233 5 R HA 0.250 4.608 4.340 0.031 0.000 0.334 5 R C -0.904 175.425 176.300 0.048 0.000 1.037 5 R CA -0.612 55.507 56.100 0.033 0.000 0.920 5 R CB 0.042 30.351 30.300 0.015 0.000 1.137 5 R HN 0.153 8.441 8.270 0.029 0.000 0.492 6 L N 3.337 124.609 121.223 0.082 0.000 2.322 6 L HA 0.276 4.665 4.340 0.082 0.000 0.281 6 L C -0.822 176.101 176.870 0.087 0.000 1.014 6 L CA -1.608 53.303 54.840 0.118 0.000 0.815 6 L CB 1.812 44.016 42.059 0.240 0.000 1.247 6 L HN 0.237 8.518 8.230 0.084 0.000 0.421 7 C N 3.067 122.409 119.300 0.069 0.000 2.271 7 C HA 0.206 4.670 4.460 0.008 0.000 0.323 7 C C 0.832 175.860 174.990 0.063 0.000 1.245 7 C CA -1.158 57.883 59.018 0.038 0.000 1.548 7 C CB 0.490 28.241 27.740 0.017 0.000 2.214 7 C HN 0.667 8.937 8.230 0.067 0.000 0.477 8 G N 6.179 115.019 108.800 0.067 0.000 2.698 8 G HA2 -0.511 3.502 3.960 0.089 0.000 0.337 8 G HA3 -0.511 3.481 3.960 0.054 0.000 0.337 8 G C 0.594 175.565 174.900 0.119 0.000 1.196 8 G CA 1.813 46.965 45.100 0.085 0.000 0.965 8 G HN 0.418 8.725 8.290 0.028 0.000 0.550 9 L N 4.389 125.657 121.223 0.074 0.000 2.043 9 L HA -0.420 3.955 4.340 0.059 0.000 0.212 9 L C 2.284 179.190 176.870 0.061 0.000 1.075 9 L CA 2.892 57.767 54.840 0.059 0.000 0.752 9 L CB -0.409 41.672 42.059 0.037 0.000 0.891 9 L HN 0.030 8.294 8.230 0.055 0.000 0.432 10 E N -2.602 117.638 120.200 0.068 0.000 2.110 10 E HA -0.367 4.000 4.350 0.027 0.000 0.193 10 E C 2.243 178.894 176.600 0.085 0.000 0.988 10 E CA 2.553 58.988 56.400 0.058 0.000 0.804 10 E CB -0.736 28.997 29.700 0.056 0.000 0.745 10 E HN -0.317 8.076 8.360 0.066 0.007 0.458 11 Y N 1.223 121.526 120.300 0.005 0.000 2.133 11 Y HA -0.296 4.259 4.550 0.008 0.000 0.287 11 Y C 1.933 177.843 175.900 0.017 0.000 1.134 11 Y CA 3.340 61.446 58.100 0.009 0.000 1.133 11 Y CB -0.072 38.393 38.460 0.008 0.000 0.987 11 Y HN -0.919 7.392 8.280 0.229 0.107 0.502 12 I N -1.072 119.521 120.570 0.040 0.000 2.151 12 I HA -0.707 3.400 4.170 -0.106 0.000 0.243 12 I C 1.867 177.944 176.117 -0.067 0.000 1.080 12 I CA 4.618 65.896 61.300 -0.036 0.000 1.339 12 I CB -0.407 37.625 38.000 0.053 0.000 1.039 12 I HN 0.536 8.864 8.210 0.198 0.000 0.409 13 R N -0.968 119.518 120.500 -0.023 0.000 2.091 13 R HA -0.391 3.961 4.340 0.019 0.000 0.238 13 R C 2.512 178.804 176.300 -0.014 0.000 1.136 13 R CA 4.202 60.298 56.100 -0.006 0.000 0.959 13 R CB -0.077 30.219 30.300 -0.007 0.000 0.856 13 R HN 0.217 8.383 8.270 0.003 0.106 0.437 14 T N 2.121 116.633 114.554 -0.071 0.000 2.821 14 T HA -0.295 4.034 4.350 -0.035 0.000 0.267 14 T C 1.929 176.588 174.700 -0.068 0.000 1.046 14 T CA 5.052 67.111 62.100 -0.067 0.000 1.139 14 T CB -0.391 68.422 68.868 -0.092 0.000 0.871 14 T HN -0.542 7.647 8.240 -0.084 0.000 0.454 15 V N 1.976 121.758 119.914 -0.220 0.000 2.270 15 V HA -0.511 3.491 4.120 -0.198 0.000 0.245 15 V C 1.465 177.508 176.094 -0.085 0.000 1.043 15 V CA 4.800 66.966 62.300 -0.225 0.000 1.014 15 V CB -0.199 31.386 31.823 -0.397 0.000 0.645 15 V HN -0.024 7.976 8.190 -0.317 0.000 0.447 16 I N -2.652 117.888 120.570 -0.051 0.000 2.361 16 I HA -0.531 3.614 4.170 -0.042 0.000 0.251 16 I C 1.121 177.260 176.117 0.037 0.000 1.133 16 I CA 3.806 65.100 61.300 -0.010 0.000 1.413 16 I CB -0.608 37.400 38.000 0.012 0.000 1.073 16 I HN 0.186 8.353 8.210 -0.072 0.000 0.424 17 Y N 1.205 121.481 120.300 -0.039 0.000 2.145 17 Y HA -0.415 4.154 4.550 0.030 0.000 0.286 17 Y C 1.635 177.532 175.900 -0.006 0.000 1.145 17 Y CA 4.769 62.868 58.100 -0.003 0.000 1.148 17 Y CB 0.400 38.856 38.460 -0.006 0.000 0.981 17 Y HN -0.700 7.660 8.280 0.170 0.021 0.507 18 I N -0.804 119.809 120.570 0.071 0.000 2.202 18 I HA -0.644 3.508 4.170 -0.030 0.000 0.242 18 I C 1.934 177.997 176.117 -0.089 0.000 1.091 18 I CA 4.573 65.866 61.300 -0.012 0.000 1.368 18 I CB -0.171 37.842 38.000 0.021 0.000 1.058 18 I HN -0.427 7.866 8.210 0.139 0.000 0.410 19 C N -0.662 118.584 119.300 -0.090 0.000 2.413 19 C HA -0.402 3.988 4.460 -0.117 0.000 0.276 19 C C 2.200 177.062 174.990 -0.213 0.000 1.248 19 C CA 4.259 63.201 59.018 -0.128 0.000 1.742 19 C CB -2.173 25.502 27.740 -0.108 0.000 2.017 19 C HN 0.368 8.561 8.230 -0.062 0.000 0.481 20 A N -0.459 122.227 122.820 -0.224 0.000 1.873 20 A HA -0.268 3.724 4.320 -0.546 0.000 0.215 20 A C 1.762 179.084 177.584 -0.437 0.000 1.186 20 A CA 3.130 54.943 52.037 -0.374 0.000 0.616 20 A CB -0.622 18.306 19.000 -0.120 0.000 0.823 20 A HN 0.196 8.150 8.150 -0.152 0.105 0.442 21 S N -0.405 115.174 115.700 -0.202 0.000 2.383 21 S HA -0.315 4.254 4.470 0.166 0.000 0.229 21 S C 2.177 176.730 174.600 -0.078 0.000 1.030 21 S CA 3.284 61.441 58.200 -0.071 0.000 1.002 21 S CB -0.183 62.911 63.200 -0.177 0.000 0.829 21 S HN -0.017 8.147 8.310 -0.243 0.000 0.467 22 S N 0.784 116.399 115.700 -0.140 0.000 2.481 22 S HA -0.081 4.350 4.470 -0.064 0.000 0.231 22 S C 0.372 174.877 174.600 -0.158 0.000 0.996 22 S CA 2.541 60.673 58.200 -0.112 0.000 0.942 22 S CB 0.172 63.312 63.200 -0.101 0.000 0.768 22 S HN -0.158 8.038 8.310 -0.164 0.015 0.520 23 R N -0.955 119.357 120.500 -0.315 0.000 2.254 23 R HA 0.034 4.222 4.340 -0.254 0.000 0.195 23 R C -0.108 175.987 176.300 -0.342 0.000 0.957 23 R CA 0.380 56.236 56.100 -0.406 0.000 1.024 23 R CB 0.281 30.204 30.300 -0.627 0.000 0.952 23 R HN -0.472 7.378 8.270 -0.400 0.180 0.484 24 W N 0.000 121.264 121.300 -0.059 0.000 2.388 24 W HA 0.000 4.633 4.660 -0.045 0.000 0.303 24 W CA 0.000 57.313 57.345 -0.054 0.000 1.226 24 W CB 0.000 29.418 29.460 -0.070 0.000 1.126 24 W HN 0.000 7.894 8.180 -0.222 0.153 0.535