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 2hn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VMPKQIVYWK QWLSLRNPIL VFLKTRVLKR WRLFSKHE 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 V HA 0.000 4.134 4.120 0.023 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.315 62.300 0.026 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 2 M N 3.394 123.021 119.600 0.044 0.000 2.356 2 M HA 0.172 4.667 4.480 0.025 0.000 0.348 2 M C -0.080 176.252 176.300 0.052 0.000 1.595 2 M CA -2.022 53.301 55.300 0.038 0.000 1.095 2 M CB -0.093 32.525 32.600 0.029 0.000 1.963 2 M HN 0.033 8.354 8.290 0.051 0.000 0.459 3 P HA -0.252 4.202 4.420 0.056 0.000 0.218 3 P C 0.251 177.591 177.300 0.067 0.000 1.147 3 P CA 2.386 65.516 63.100 0.050 0.000 0.827 3 P CB -0.039 31.681 31.700 0.034 0.000 0.778 4 K N -5.464 114.964 120.400 0.046 0.000 2.356 4 K HA 0.049 4.413 4.320 0.073 0.000 0.195 4 K C 1.755 178.390 176.600 0.059 0.000 1.037 4 K CA 1.862 58.170 56.287 0.035 0.000 1.014 4 K CB -0.236 32.237 32.500 -0.045 0.000 0.815 4 K HN 0.149 8.364 8.250 0.028 0.051 0.507 5 Q N 1.645 121.497 119.800 0.087 0.000 2.302 5 Q HA -0.091 4.316 4.340 0.111 0.000 0.202 5 Q C 1.932 178.140 176.000 0.346 0.000 0.936 5 Q CA 2.634 58.533 55.803 0.160 0.000 0.886 5 Q CB -0.035 28.775 28.738 0.120 0.000 0.986 5 Q HN 0.208 8.375 8.270 0.072 0.146 0.487 6 I N -2.941 117.793 120.570 0.273 0.000 2.852 6 I HA -0.034 4.388 4.170 0.420 0.000 0.264 6 I C 1.393 177.689 176.117 0.299 0.000 1.179 6 I CA 1.860 63.335 61.300 0.293 0.000 1.480 6 I CB -0.972 37.113 38.000 0.142 0.000 1.111 6 I HN 0.254 8.574 8.210 0.185 0.000 0.441 7 V N 1.685 121.747 119.914 0.248 0.000 2.407 7 V HA -0.352 3.883 4.120 0.191 0.000 0.245 7 V C 0.912 177.184 176.094 0.298 0.000 1.041 7 V CA 4.492 66.928 62.300 0.227 0.000 1.040 7 V CB -0.142 31.785 31.823 0.175 0.000 0.671 7 V HN -0.603 7.693 8.190 0.217 0.025 0.455 8 Y N -0.575 119.808 120.300 0.139 0.000 2.128 8 Y HA -0.276 4.550 4.550 0.100 -0.216 0.284 8 Y C 1.162 177.158 175.900 0.159 0.000 1.154 8 Y CA 2.947 61.107 58.100 0.101 0.000 1.149 8 Y CB -0.352 38.112 38.460 0.007 0.000 0.976 8 Y HN -0.637 7.784 8.280 0.407 0.103 0.505 9 W N -3.922 117.506 121.300 0.214 0.000 2.329 9 W HA -0.402 4.316 4.660 0.097 0.000 0.324 9 W C 1.461 178.091 176.519 0.185 0.000 1.222 9 W CA 1.738 59.169 57.345 0.143 0.000 1.270 9 W CB 0.461 29.974 29.460 0.088 0.000 1.167 9 W HN -0.593 7.715 8.180 0.504 0.174 0.467 10 K N -0.744 119.935 120.400 0.465 0.000 2.052 10 K HA -0.485 3.998 4.320 0.272 0.000 0.215 10 K C 2.088 178.823 176.600 0.225 0.000 1.053 10 K CA 2.700 59.158 56.287 0.285 0.000 0.934 10 K CB -0.699 31.919 32.500 0.196 0.000 0.717 10 K HN 0.474 8.882 8.250 0.485 0.133 0.450 11 Q N -3.939 115.973 119.800 0.186 0.000 2.515 11 Q HA -0.192 4.187 4.340 0.065 0.000 0.212 11 Q C 1.516 177.551 176.000 0.058 0.000 0.970 11 Q CA 1.727 57.584 55.803 0.090 0.000 0.941 11 Q CB -0.512 28.261 28.738 0.058 0.000 0.998 11 Q HN 0.661 8.904 8.270 0.212 0.154 0.518 12 W N -1.039 120.237 121.300 -0.039 0.000 2.893 12 W HA 0.084 4.670 4.660 -0.124 0.000 0.253 12 W C 0.207 176.737 176.519 0.019 0.000 1.171 12 W CA 1.504 58.798 57.345 -0.085 0.000 1.480 12 W CB 2.309 31.640 29.460 -0.214 0.000 0.963 12 W HN 0.088 8.214 8.180 0.343 0.260 0.637 13 L N -1.590 119.949 121.223 0.528 0.000 2.554 13 L HA 0.043 4.625 4.340 0.403 0.000 0.225 13 L C 0.700 177.677 176.870 0.177 0.000 1.104 13 L CA 1.457 56.551 54.840 0.423 0.000 0.866 13 L CB 0.865 43.236 42.059 0.520 0.000 1.047 13 L HN 0.294 8.739 8.230 0.531 0.104 0.468 14 S N -0.075 115.700 115.700 0.125 0.000 2.387 14 S HA -0.119 4.391 4.470 0.066 0.000 0.221 14 S C 0.932 175.531 174.600 -0.001 0.000 1.041 14 S CA 3.017 61.253 58.200 0.061 0.000 0.959 14 S CB 0.523 63.760 63.200 0.062 0.000 0.843 14 S HN 0.113 8.472 8.310 0.157 0.045 0.488 15 L N -1.377 119.816 121.223 -0.051 0.000 2.071 15 L HA 0.075 4.371 4.340 -0.072 0.000 0.201 15 L C 1.854 178.633 176.870 -0.152 0.000 1.076 15 L CA 2.185 56.963 54.840 -0.103 0.000 0.755 15 L CB -0.726 41.253 42.059 -0.133 0.000 0.915 15 L HN -0.258 7.946 8.230 -0.043 0.000 0.445 16 R N -1.328 118.994 120.500 -0.297 0.000 2.154 16 R HA -0.432 3.702 4.340 -0.343 0.000 0.248 16 R C 2.487 178.678 176.300 -0.181 0.000 1.155 16 R CA 2.480 58.343 56.100 -0.394 0.000 0.979 16 R CB -1.417 28.321 30.300 -0.936 0.000 0.869 16 R HN -0.555 7.500 8.270 -0.358 0.000 0.452 17 N N -0.868 117.778 118.700 -0.090 0.000 2.006 17 N HA -0.085 4.661 4.740 0.009 0.000 0.196 17 N C -0.176 175.338 175.510 0.007 0.000 1.070 17 N CA 3.822 56.868 53.050 -0.007 0.000 0.859 17 N CB -2.241 36.264 38.487 0.030 0.000 1.060 17 N HN 0.128 8.418 8.380 -0.091 0.035 0.424 18 P HA -0.221 4.225 4.420 0.043 0.000 0.220 18 P C 1.671 179.031 177.300 0.100 0.000 1.144 18 P CA 2.563 65.686 63.100 0.038 0.000 0.800 18 P CB -0.410 31.296 31.700 0.009 0.000 0.772 19 I N -2.759 117.862 120.570 0.084 0.000 2.439 19 I HA -0.381 4.057 4.170 0.447 0.000 0.251 19 I C 2.020 178.263 176.117 0.210 0.000 1.139 19 I CA 3.506 64.953 61.300 0.245 0.000 1.438 19 I CB -0.301 37.756 38.000 0.095 0.000 1.085 19 I HN -0.122 7.957 8.210 0.010 0.136 0.427 20 L N -0.716 120.535 121.223 0.046 0.000 2.072 20 L HA -0.354 3.952 4.340 -0.056 0.000 0.205 20 L C 2.120 178.971 176.870 -0.033 0.000 1.079 20 L CA 3.322 58.150 54.840 -0.021 0.000 0.752 20 L CB -0.698 41.350 42.059 -0.018 0.000 0.906 20 L HN -0.138 7.964 8.230 0.023 0.142 0.436 21 V N -0.008 119.917 119.914 0.019 0.000 2.255 21 V HA -0.604 3.512 4.120 -0.008 0.000 0.247 21 V C 1.709 177.816 176.094 0.021 0.000 1.051 21 V CA 4.640 66.952 62.300 0.020 0.000 1.018 21 V CB -0.094 31.759 31.823 0.050 0.000 0.641 21 V HN -0.224 7.990 8.190 0.040 0.000 0.445 22 F N -0.224 119.706 119.950 -0.034 0.000 2.236 22 F HA -0.341 4.170 4.527 -0.027 0.000 0.302 22 F C 1.126 176.907 175.800 -0.032 0.000 1.073 22 F CA 3.412 61.392 58.000 -0.032 0.000 1.336 22 F CB -0.316 38.661 39.000 -0.039 0.000 1.040 22 F HN 0.179 8.512 8.300 0.254 0.119 0.507 23 L N -1.539 119.281 121.223 -0.672 0.000 2.179 23 L HA -0.284 3.474 4.340 -0.970 0.000 0.208 23 L C 2.399 179.075 176.870 -0.323 0.000 1.096 23 L CA 2.727 57.174 54.840 -0.654 0.000 0.779 23 L CB -1.092 40.729 42.059 -0.397 0.000 0.922 23 L HN -0.256 7.629 8.230 -0.294 0.169 0.443 24 K N -0.391 119.890 120.400 -0.198 0.000 2.062 24 K HA -0.235 4.020 4.320 -0.109 0.000 0.205 24 K C 2.510 179.053 176.600 -0.095 0.000 1.051 24 K CA 3.358 59.575 56.287 -0.116 0.000 0.941 24 K CB -0.129 32.325 32.500 -0.077 0.000 0.719 24 K HN 0.365 8.249 8.250 -0.180 0.258 0.440 25 T N 0.009 114.515 114.554 -0.081 0.000 2.812 25 T HA -0.305 4.028 4.350 -0.027 0.000 0.264 25 T C 1.824 176.497 174.700 -0.045 0.000 1.042 25 T CA 3.855 65.933 62.100 -0.036 0.000 1.140 25 T CB -0.001 68.874 68.868 0.012 0.000 0.870 25 T HN 0.553 8.627 8.240 -0.086 0.115 0.445 26 R N 0.762 121.196 120.500 -0.110 0.000 2.091 26 R HA -0.255 4.058 4.340 -0.045 0.000 0.238 26 R C 2.859 179.098 176.300 -0.102 0.000 1.136 26 R CA 2.370 58.403 56.100 -0.113 0.000 0.959 26 R CB -0.845 29.311 30.300 -0.239 0.000 0.856 26 R HN -0.359 7.801 8.270 -0.184 0.000 0.437 27 V N -1.689 118.160 119.914 -0.107 0.000 2.809 27 V HA -0.260 3.799 4.120 -0.103 0.000 0.256 27 V C 1.601 177.764 176.094 0.115 0.000 1.080 27 V CA 3.350 65.628 62.300 -0.037 0.000 1.102 27 V CB -0.212 31.594 31.823 -0.029 0.000 0.705 27 V HN -0.470 7.622 8.190 -0.146 0.011 0.475 28 L N -0.976 120.278 121.223 0.052 0.000 2.102 28 L HA -0.039 4.366 4.340 0.108 0.000 0.202 28 L C 1.134 178.086 176.870 0.136 0.000 1.076 28 L CA 3.021 57.910 54.840 0.082 0.000 0.761 28 L CB -0.563 41.492 42.059 -0.008 0.000 0.921 28 L HN -0.991 7.029 8.230 -0.010 0.203 0.444 29 K N -1.493 118.946 120.400 0.066 0.000 2.283 29 K HA -0.266 4.104 4.320 0.083 0.000 0.202 29 K C 2.506 179.142 176.600 0.060 0.000 1.048 29 K CA 3.153 59.479 56.287 0.064 0.000 0.948 29 K CB -0.692 31.830 32.500 0.038 0.000 0.742 29 K HN 0.796 8.946 8.250 0.031 0.118 0.458 30 R N -1.097 119.405 120.500 0.004 0.000 2.127 30 R HA -0.153 4.135 4.340 -0.086 0.000 0.217 30 R C 2.041 178.261 176.300 -0.133 0.000 1.074 30 R CA 3.006 59.021 56.100 -0.141 0.000 0.991 30 R CB -0.359 29.747 30.300 -0.324 0.000 0.895 30 R HN -0.316 7.898 8.270 0.009 0.061 0.450 31 W N 0.906 122.137 121.300 -0.116 0.000 2.409 31 W HA -0.281 4.402 4.660 0.039 0.000 0.299 31 W C 2.027 178.605 176.519 0.098 0.000 1.203 31 W CA 4.238 61.584 57.345 0.003 0.000 1.298 31 W CB -0.067 29.379 29.460 -0.023 0.000 1.127 31 W HN -0.543 7.543 8.180 0.248 0.242 0.528 32 R N -1.773 118.927 120.500 0.334 0.000 2.073 32 R HA -0.454 4.044 4.340 0.263 0.000 0.234 32 R C 2.463 178.883 176.300 0.200 0.000 1.134 32 R CA 3.780 60.023 56.100 0.238 0.000 0.952 32 R CB -0.267 30.128 30.300 0.157 0.000 0.850 32 R HN 0.593 8.832 8.270 0.285 0.202 0.433 33 L N -1.407 119.928 121.223 0.188 0.000 2.083 33 L HA -0.307 4.127 4.340 0.157 0.000 0.209 33 L C 2.430 179.474 176.870 0.289 0.000 1.083 33 L CA 3.465 58.425 54.840 0.201 0.000 0.752 33 L CB -0.418 41.747 42.059 0.176 0.000 0.899 33 L HN -0.118 8.035 8.230 0.165 0.176 0.433 34 F N -2.355 117.561 119.950 -0.057 0.000 2.456 34 F HA -0.184 4.255 4.527 -0.148 0.000 0.298 34 F C 2.460 178.232 175.800 -0.047 0.000 1.104 34 F CA 1.662 59.575 58.000 -0.144 0.000 1.435 34 F CB -0.695 38.075 39.000 -0.382 0.000 1.078 34 F HN 0.677 8.943 8.300 0.341 0.239 0.546 35 S N -0.996 114.809 115.700 0.175 0.000 2.456 35 S HA -0.019 4.500 4.470 0.081 0.000 0.224 35 S C 1.182 175.849 174.600 0.110 0.000 1.035 35 S CA 2.499 60.783 58.200 0.140 0.000 0.940 35 S CB 0.068 63.414 63.200 0.243 0.000 0.799 35 S HN 0.141 8.398 8.310 0.229 0.191 0.508 36 K N 0.642 121.119 120.400 0.128 0.000 2.296 36 K HA -0.141 4.219 4.320 0.066 0.000 0.200 36 K C 1.103 177.746 176.600 0.071 0.000 1.048 36 K CA 1.375 57.716 56.287 0.090 0.000 0.966 36 K CB 0.160 32.717 32.500 0.095 0.000 0.754 36 K HN 0.275 8.410 8.250 0.161 0.212 0.466 37 H N -0.340 118.716 119.070 -0.023 0.000 2.294 37 H HA -0.138 4.391 4.556 -0.046 0.000 0.306 37 H C -0.312 174.967 175.328 -0.082 0.000 1.065 37 H CA 0.936 56.943 56.048 -0.067 0.000 1.343 37 H CB 0.761 30.445 29.762 -0.131 0.000 1.396 37 H HN -0.338 8.034 8.280 0.210 0.033 0.506 38 E N 0.000 119.857 120.200 -0.571 0.000 0.000 38 E HA 0.000 4.139 4.350 -0.352 0.000 0.000 38 E CA 0.000 56.078 56.400 -0.537 0.000 0.000 38 E CB 0.000 29.571 29.700 -0.216 0.000 0.000 38 E HN 0.000 8.331 8.360 -0.048 0.000 0.000