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 1cl4_1_A DATA FIRST_RESID 49 DATA SEQUENCE VPGLCPRCKR GKHWANECKS KTDNQGNPIP PH 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 49 V HA 0.000 4.088 4.120 -0.053 0.000 0.244 49 V C 0.000 176.003 176.094 -0.152 0.000 1.182 49 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 49 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 50 P HA 0.243 4.568 4.420 -0.158 0.000 0.277 50 P C -1.190 176.255 177.300 0.242 0.000 1.240 50 P CA -0.282 62.647 63.100 -0.285 0.000 0.798 50 P CB 0.908 32.077 31.700 -0.886 0.000 0.979 51 G N -1.431 107.515 108.800 0.243 0.000 3.302 51 G HA2 0.008 4.147 3.960 0.297 0.000 0.170 51 G HA3 0.008 4.037 3.960 0.115 0.000 0.170 51 G C -1.528 173.444 174.900 0.121 0.000 1.119 51 G CA -0.793 44.439 45.100 0.219 0.000 0.826 51 G HN -0.286 8.081 8.290 0.128 0.000 0.646 52 L N 2.276 123.506 121.223 0.011 0.000 3.027 52 L HA -0.407 4.164 4.340 -0.131 -0.310 0.300 52 L C 0.071 176.900 176.870 -0.069 0.000 0.991 52 L CA 0.187 54.987 54.840 -0.067 0.000 1.110 52 L CB -0.666 41.361 42.059 -0.053 0.000 1.587 52 L HN -0.027 8.212 8.230 0.015 0.000 0.419 53 C N 8.041 127.224 119.300 -0.195 0.000 1.842 53 C HA -0.226 4.524 4.460 0.001 -0.289 0.412 53 C C -0.181 174.806 174.990 -0.006 0.000 1.526 53 C CA -1.246 57.686 59.018 -0.142 0.000 1.520 53 C CB -0.544 26.948 27.740 -0.414 0.000 2.734 53 C HN -0.093 7.810 8.230 -0.363 0.109 0.564 54 P HA 0.020 4.461 4.420 0.035 0.000 0.253 54 P C -1.118 176.225 177.300 0.071 0.000 1.281 54 P CA 1.048 64.184 63.100 0.061 0.000 0.792 54 P CB -0.329 31.416 31.700 0.075 0.000 1.193 55 R N -3.376 117.172 120.500 0.079 0.000 2.243 55 R HA 0.164 4.553 4.340 0.082 0.000 0.193 55 R C -0.090 176.260 176.300 0.083 0.000 0.933 55 R CA 0.639 56.791 56.100 0.087 0.000 1.105 55 R CB 2.002 32.364 30.300 0.102 0.000 1.169 55 R HN -0.423 7.774 8.270 0.071 0.116 0.599 56 C N -2.913 116.431 119.300 0.074 0.000 3.002 56 C HA 0.556 5.062 4.460 0.077 0.000 0.298 56 C C -0.992 174.020 174.990 0.037 0.000 3.043 56 C CA -2.676 56.382 59.018 0.068 0.000 1.888 56 C CB 2.851 30.645 27.740 0.089 0.000 3.007 56 C HN -0.620 7.649 8.230 0.065 0.000 0.425 57 K N -2.143 118.270 120.400 0.021 0.000 2.652 57 K HA 0.180 4.481 4.320 -0.032 0.000 0.169 57 K C -0.709 175.885 176.600 -0.011 0.000 1.238 57 K CA -0.153 56.133 56.287 -0.003 0.000 1.147 57 K CB 0.770 33.288 32.500 0.030 0.000 0.985 57 K HN 0.171 8.440 8.250 0.033 0.000 0.508 58 R N -0.442 120.053 120.500 -0.007 0.000 2.629 58 R HA 0.155 4.492 4.340 -0.005 0.000 0.408 58 R C -0.811 175.489 176.300 0.000 0.000 1.057 58 R CA -0.319 55.783 56.100 0.003 0.000 1.119 58 R CB 1.176 31.492 30.300 0.027 0.000 1.403 58 R HN -0.603 7.668 8.270 0.000 0.000 0.576 59 G N -2.167 106.579 108.800 -0.089 0.000 2.660 59 G HA2 0.229 4.166 3.960 -0.039 0.000 0.290 59 G HA3 0.229 4.164 3.960 -0.043 0.000 0.290 59 G C -2.668 171.982 174.900 -0.417 0.000 1.432 59 G CA 0.204 45.204 45.100 -0.166 0.000 0.807 59 G HN -0.623 7.528 8.290 -0.133 0.060 0.485 60 K N 0.783 120.971 120.400 -0.354 0.000 3.174 60 K HA 0.306 4.701 4.320 -0.204 -0.198 0.207 60 K C -1.601 174.774 176.600 -0.374 0.000 1.190 60 K CA -0.713 55.430 56.287 -0.241 0.000 1.054 60 K CB 0.165 32.637 32.500 -0.047 0.000 1.154 60 K HN 0.297 8.437 8.250 -0.184 0.000 0.495 61 H N -2.906 115.961 119.070 -0.338 0.000 3.024 61 H HA 0.433 3.374 4.556 -2.693 0.000 0.305 61 H C -2.403 172.793 175.328 -0.219 0.000 1.506 61 H CA -2.344 53.040 56.048 -1.106 0.000 1.324 61 H CB 2.247 31.462 29.762 -0.912 0.000 1.925 61 H HN -0.232 7.073 8.280 -1.534 0.055 0.661 62 W N -4.018 117.429 121.300 0.246 0.000 2.497 62 W HA 0.296 5.011 4.660 0.091 0.000 0.359 62 W C 0.514 177.139 176.519 0.176 0.000 1.131 62 W CA -2.260 55.171 57.345 0.142 0.000 1.280 62 W CB 1.221 30.728 29.460 0.079 0.000 1.319 62 W HN 0.055 7.366 8.180 -1.449 0.000 0.626 63 A N 1.039 124.052 122.820 0.323 0.000 1.852 63 A HA -0.538 3.888 4.320 0.176 0.000 0.217 63 A C 1.761 179.419 177.584 0.123 0.000 1.215 63 A CA 2.842 54.991 52.037 0.187 0.000 0.641 63 A CB -0.394 18.691 19.000 0.141 0.000 0.838 63 A HN 0.356 8.706 8.150 0.332 0.000 0.450 64 N N -3.955 114.824 118.700 0.132 0.000 2.111 64 N HA -0.320 4.452 4.740 0.054 0.000 0.197 64 N C 1.446 176.966 175.510 0.016 0.000 1.011 64 N CA 2.440 55.538 53.050 0.079 0.000 0.880 64 N CB -0.288 38.266 38.487 0.111 0.000 1.031 64 N HN 0.151 8.631 8.380 0.166 0.000 0.444 65 E N -0.672 119.520 120.200 -0.013 0.000 2.674 65 E HA 0.124 4.377 4.350 -0.162 0.000 0.240 65 E C -1.842 174.527 176.600 -0.386 0.000 1.213 65 E CA -0.831 55.454 56.400 -0.191 0.000 1.357 65 E CB -0.470 29.065 29.700 -0.274 0.000 1.467 65 E HN -0.697 7.616 8.360 0.077 0.094 0.448 66 C N 1.803 120.934 119.300 -0.283 0.000 2.626 66 C HA 0.295 4.005 4.460 -1.251 0.000 0.310 66 C C -1.708 173.138 174.990 -0.240 0.000 1.191 66 C CA -1.533 57.243 59.018 -0.403 0.000 1.517 66 C CB 1.589 29.376 27.740 0.078 0.000 2.102 66 C HN -0.365 7.724 8.230 -0.149 0.051 0.479 67 K N 4.448 124.700 120.400 -0.246 0.000 2.793 67 K HA 0.123 4.407 4.320 -0.060 0.000 0.269 67 K C -1.486 175.089 176.600 -0.043 0.000 1.124 67 K CA -0.475 55.746 56.287 -0.109 0.000 1.074 67 K CB 0.864 33.288 32.500 -0.128 0.000 1.322 67 K HN -0.071 7.951 8.250 -0.379 0.000 0.532 68 S N 4.053 119.760 115.700 0.013 0.000 2.474 68 S HA 0.018 4.521 4.470 0.055 0.000 0.276 68 S C 0.161 174.770 174.600 0.015 0.000 1.227 68 S CA -0.020 58.202 58.200 0.037 0.000 1.050 68 S CB 0.841 64.074 63.200 0.055 0.000 0.939 68 S HN 0.496 8.817 8.310 0.018 0.000 0.490 69 K N 9.101 129.507 120.400 0.012 0.000 2.187 69 K HA 0.075 4.394 4.320 -0.001 0.000 0.242 69 K C -0.274 176.330 176.600 0.008 0.000 1.179 69 K CA -0.326 55.964 56.287 0.004 0.000 1.097 69 K CB -1.186 31.314 32.500 -0.000 0.000 1.634 69 K HN 0.666 8.927 8.250 0.018 0.000 0.335 70 T N 4.275 118.835 114.554 0.010 0.000 3.115 70 T HA 0.146 4.501 4.350 0.009 0.000 0.256 70 T C -0.849 173.855 174.700 0.007 0.000 0.970 70 T CA 1.173 63.279 62.100 0.010 0.000 1.010 70 T CB 1.750 70.628 68.868 0.016 0.000 1.151 70 T HN -0.069 8.140 8.240 0.009 0.036 0.479 71 D N -0.644 119.760 120.400 0.006 0.000 3.158 71 D HA 0.231 4.872 4.640 0.002 0.000 0.314 71 D C -2.083 174.217 176.300 0.001 0.000 1.308 71 D CA -0.808 53.194 54.000 0.003 0.000 1.001 71 D CB 2.304 43.106 40.800 0.004 0.000 1.389 71 D HN -0.340 8.034 8.370 0.007 0.000 0.595 72 N N -0.851 117.849 118.700 0.000 0.000 2.610 72 N HA 0.078 4.817 4.740 -0.002 0.000 0.309 72 N C -0.605 174.905 175.510 -0.000 0.000 1.536 72 N CA -0.036 53.014 53.050 -0.001 0.000 0.954 72 N CB -0.868 37.618 38.487 -0.002 0.000 1.310 72 N HN 0.202 8.582 8.380 0.001 0.000 0.502 73 Q N -0.907 118.894 119.800 0.002 0.000 1.843 73 Q HA 0.164 4.506 4.340 0.002 0.000 0.158 73 Q C -0.794 175.209 176.000 0.005 0.000 0.469 73 Q CA 0.249 56.053 55.803 0.003 0.000 0.656 73 Q CB 0.132 28.872 28.738 0.004 0.000 1.214 73 Q HN -0.450 7.763 8.270 0.003 0.058 0.292 74 G N 0.620 109.426 108.800 0.009 0.000 2.652 74 G HA2 0.152 4.118 3.960 0.010 0.000 0.187 74 G HA3 0.152 4.122 3.960 0.016 0.000 0.187 74 G C -2.361 172.553 174.900 0.022 0.000 1.219 74 G CA 0.154 45.263 45.100 0.014 0.000 0.667 74 G HN 0.188 8.483 8.290 0.010 0.000 0.781 75 N N -0.753 117.962 118.700 0.025 0.000 2.727 75 N HA 0.361 5.123 4.740 0.037 0.000 0.252 75 N C -2.391 173.135 175.510 0.025 0.000 1.283 75 N CA -2.283 50.787 53.050 0.034 0.000 0.782 75 N CB 0.931 39.447 38.487 0.048 0.000 1.199 75 N HN -0.194 8.199 8.380 0.021 0.000 0.520 76 P HA 0.138 4.563 4.420 0.007 0.000 0.253 76 P C -1.724 175.586 177.300 0.016 0.000 1.459 76 P CA -0.586 62.521 63.100 0.012 0.000 0.908 76 P CB 0.067 31.772 31.700 0.009 0.000 1.470 77 I N -1.018 119.568 120.570 0.027 0.000 2.821 77 I HA -0.154 4.034 4.170 0.030 0.000 0.294 77 I C 0.198 176.331 176.117 0.027 0.000 1.210 77 I CA -2.404 58.916 61.300 0.035 0.000 1.430 77 I CB -1.803 36.231 38.000 0.056 0.000 1.356 77 I HN -0.389 7.708 8.210 0.032 0.132 0.563 78 P HA 0.214 4.637 4.420 0.004 0.000 0.220 78 P C -0.947 176.368 177.300 0.024 0.000 1.152 78 P CA 1.454 64.563 63.100 0.015 0.000 0.812 78 P CB -0.613 31.095 31.700 0.013 0.000 0.792 79 P HA -0.036 4.423 4.420 0.066 0.000 0.224 79 P C 0.083 177.478 177.300 0.159 0.000 1.157 79 P CA 0.807 63.957 63.100 0.083 0.000 0.799 79 P CB 0.305 32.051 31.700 0.077 0.000 0.809 80 H N 0.000 119.073 119.070 0.005 0.000 0.000 80 H HA 0.000 4.559 4.556 0.006 0.000 0.000 80 H CA 0.000 56.052 56.048 0.006 0.000 0.000 80 H CB 0.000 29.765 29.762 0.005 0.000 0.000 80 H HN 0.000 8.328 8.280 0.118 0.022 0.000