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 2kt5_1_B DATA FIRST_RESID 99 DATA SEQUENCE GPLGSVWSRL GARRPSCSPE RHGGKVARLQ PPPTKAQPAR 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 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 99 G C 0.000 174.905 174.900 0.009 0.000 0.946 99 G CA 0.000 45.104 45.100 0.007 0.000 0.502 100 P HA 0.053 4.479 4.420 0.009 0.000 0.226 100 P C -0.318 176.988 177.300 0.010 0.000 1.153 100 P CA 0.317 63.423 63.100 0.009 0.000 0.777 100 P CB 0.471 32.175 31.700 0.007 0.000 0.794 101 L N 0.893 122.121 121.223 0.010 0.000 2.363 101 L HA 0.056 4.402 4.340 0.011 0.000 0.286 101 L C 0.140 177.018 176.870 0.013 0.000 1.106 101 L CA -0.130 54.716 54.840 0.010 0.000 0.859 101 L CB -0.570 41.493 42.059 0.008 0.000 1.223 101 L HN -0.458 7.726 8.230 0.008 0.051 0.446 102 G N 2.813 111.622 108.800 0.016 0.000 2.667 102 G HA2 0.288 4.259 3.960 0.018 0.000 0.298 102 G HA3 0.288 4.263 3.960 0.024 0.000 0.298 102 G C -1.068 173.847 174.900 0.025 0.000 1.377 102 G CA -0.275 44.837 45.100 0.021 0.000 0.964 102 G HN 0.018 8.318 8.290 0.016 0.000 0.493 103 S N 1.677 117.392 115.700 0.026 0.000 2.654 103 S HA 0.266 4.751 4.470 0.026 0.000 0.283 103 S C 0.716 175.346 174.600 0.051 0.000 1.180 103 S CA -0.989 57.227 58.200 0.027 0.000 1.021 103 S CB 1.327 64.534 63.200 0.011 0.000 1.018 103 S HN -0.022 8.302 8.310 0.023 0.000 0.532 104 V N 0.161 120.112 119.914 0.062 0.000 3.843 104 V HA -0.101 4.094 4.120 0.124 0.000 0.289 104 V C -0.393 175.795 176.094 0.156 0.000 1.065 104 V CA 0.218 62.588 62.300 0.116 0.000 1.079 104 V CB 0.514 32.410 31.823 0.121 0.000 1.192 104 V HN 0.110 8.328 8.190 0.046 0.000 0.464 105 W N 0.337 121.638 121.300 0.001 0.000 2.942 105 W HA 0.043 4.704 4.660 0.001 0.000 0.263 105 W C -0.732 175.787 176.519 0.001 0.000 1.296 105 W CA -0.392 56.954 57.345 0.001 0.000 1.504 105 W CB 0.536 29.997 29.460 0.001 0.000 1.096 105 W HN -0.042 8.384 8.180 0.410 0.000 0.639 106 S N 2.352 118.065 115.700 0.022 0.000 4.357 106 S HA -0.267 4.078 4.470 -0.208 0.000 0.524 106 S C -0.147 173.974 174.600 -0.798 0.000 1.014 106 S CA 1.722 59.728 58.200 -0.324 0.000 1.149 106 S CB 0.120 63.277 63.200 -0.070 0.000 0.837 106 S HN -0.345 8.119 8.310 0.313 0.035 0.497 107 R N 4.527 124.243 120.500 -1.307 0.000 2.681 107 R HA 0.102 4.091 4.340 -0.584 0.000 0.277 107 R C -1.532 174.504 176.300 -0.441 0.000 1.563 107 R CA -0.310 55.272 56.100 -0.863 0.000 1.673 107 R CB 0.173 29.843 30.300 -1.049 0.000 1.258 107 R HN 0.018 7.213 8.270 -1.791 0.000 0.650 108 L N 0.203 121.267 121.223 -0.266 0.000 2.388 108 L HA 0.296 4.579 4.340 -0.096 0.000 0.264 108 L C -0.655 176.162 176.870 -0.088 0.000 0.998 108 L CA -0.715 54.054 54.840 -0.119 0.000 0.817 108 L CB 2.270 44.299 42.059 -0.050 0.000 1.338 108 L HN -0.498 7.570 8.230 -0.270 0.000 0.414 109 G N 0.756 109.524 108.800 -0.055 0.000 2.941 109 G HA2 -0.240 3.691 3.960 -0.049 0.000 0.206 109 G HA3 -0.240 3.703 3.960 -0.030 0.000 0.206 109 G C -0.444 174.433 174.900 -0.038 0.000 1.403 109 G CA 0.377 45.451 45.100 -0.043 0.000 0.805 109 G HN 0.202 8.467 8.290 -0.042 0.000 0.689 110 A N 2.088 124.894 122.820 -0.024 0.000 2.484 110 A HA 0.011 4.319 4.320 -0.020 0.000 0.268 110 A C -1.015 176.557 177.584 -0.019 0.000 1.114 110 A CA 0.442 52.468 52.037 -0.018 0.000 0.780 110 A CB -0.303 18.692 19.000 -0.009 0.000 1.061 110 A HN -0.197 7.942 8.150 -0.018 0.000 0.505 111 R N 3.071 123.557 120.500 -0.023 0.000 3.262 111 R HA 0.002 4.336 4.340 -0.010 0.000 0.270 111 R C -2.386 173.902 176.300 -0.021 0.000 1.147 111 R CA 0.159 56.247 56.100 -0.021 0.000 1.189 111 R CB 2.361 32.641 30.300 -0.034 0.000 1.271 111 R HN 0.437 8.693 8.270 -0.024 0.000 0.447 112 R N 5.256 125.749 120.500 -0.012 0.000 2.891 112 R HA 0.179 4.511 4.340 -0.013 0.000 0.202 112 R C -2.090 174.208 176.300 -0.004 0.000 1.510 112 R CA -0.749 55.344 56.100 -0.010 0.000 1.294 112 R CB 0.477 30.770 30.300 -0.012 0.000 1.556 112 R HN 0.427 8.693 8.270 -0.006 0.000 0.694 113 P HA 0.144 4.567 4.420 0.005 0.000 0.274 113 P C -1.274 176.028 177.300 0.004 0.000 1.260 113 P CA -0.456 62.647 63.100 0.005 0.000 0.793 113 P CB 0.708 32.414 31.700 0.010 0.000 1.048 114 S N 0.118 115.822 115.700 0.005 0.000 2.496 114 S HA 0.284 4.756 4.470 0.004 0.000 0.221 114 S C 0.235 174.839 174.600 0.007 0.000 1.260 114 S CA -0.247 57.956 58.200 0.005 0.000 1.181 114 S CB -0.007 63.196 63.200 0.003 0.000 1.136 114 S HN 0.205 8.519 8.310 0.007 0.000 0.467 115 C N 2.033 121.338 119.300 0.008 0.000 2.796 115 C HA 0.023 4.490 4.460 0.011 0.000 0.394 115 C C -0.668 174.328 174.990 0.009 0.000 1.276 115 C CA 0.180 59.204 59.018 0.010 0.000 2.038 115 C CB 0.796 28.542 27.740 0.012 0.000 2.709 115 C HN 0.352 8.587 8.230 0.008 0.000 0.709 116 S N 1.645 117.351 115.700 0.010 0.000 2.618 116 S HA 0.251 4.726 4.470 0.008 0.000 0.277 116 S C -1.756 172.851 174.600 0.012 0.000 1.138 116 S CA -1.057 57.149 58.200 0.010 0.000 0.844 116 S CB 0.966 64.171 63.200 0.008 0.000 1.127 116 S HN -0.306 8.011 8.310 0.012 0.000 0.474 117 P HA 0.391 4.820 4.420 0.015 0.000 0.275 117 P C -1.869 175.442 177.300 0.017 0.000 1.270 117 P CA -0.102 63.007 63.100 0.014 0.000 0.791 117 P CB 0.701 32.409 31.700 0.012 0.000 1.089 118 E N -1.743 118.471 120.200 0.023 0.000 2.390 118 E HA 0.187 4.550 4.350 0.023 0.000 0.277 118 E C -1.549 175.075 176.600 0.041 0.000 0.939 118 E CA -0.471 55.948 56.400 0.031 0.000 0.769 118 E CB 2.078 31.803 29.700 0.041 0.000 1.251 118 E HN 0.062 8.436 8.360 0.024 0.000 0.450 119 R N 1.928 122.454 120.500 0.042 0.000 2.451 119 R HA 0.438 4.815 4.340 0.061 0.000 0.307 119 R C -0.910 175.444 176.300 0.090 0.000 0.965 119 R CA -0.079 56.053 56.100 0.053 0.000 0.865 119 R CB 0.939 31.254 30.300 0.026 0.000 1.174 119 R HN 0.263 8.550 8.270 0.029 0.000 0.455 120 H N 3.069 122.140 119.070 0.002 0.000 3.240 120 H HA 0.158 4.715 4.556 0.002 0.000 0.326 120 H C -1.445 173.884 175.328 0.002 0.000 1.015 120 H CA 0.179 56.228 56.048 0.002 0.000 1.504 120 H CB 1.460 31.223 29.762 0.002 0.000 1.754 120 H HN 0.216 8.587 8.280 0.151 0.000 0.505 121 G N 2.176 111.142 108.800 0.277 0.000 2.667 121 G HA2 0.213 4.239 3.960 0.109 0.000 0.298 121 G HA3 0.213 4.229 3.960 0.092 0.000 0.298 121 G C -1.500 173.483 174.900 0.139 0.000 1.377 121 G CA 0.400 45.591 45.100 0.152 0.000 0.964 121 G HN 0.166 8.588 8.290 0.219 0.000 0.493 122 G N -0.189 108.662 108.800 0.086 0.000 3.088 122 G HA2 -0.163 3.823 3.960 0.043 0.000 0.620 122 G HA3 -0.163 3.842 3.960 0.074 0.000 0.620 122 G C -1.982 172.949 174.900 0.053 0.000 1.375 122 G CA -0.667 44.472 45.100 0.065 0.000 1.016 122 G HN -0.209 8.115 8.290 0.057 0.000 0.590 123 K N 4.099 124.517 120.400 0.029 0.000 2.570 123 K HA 0.093 4.428 4.320 0.025 0.000 0.256 123 K C -0.250 176.358 176.600 0.013 0.000 0.939 123 K CA -1.042 55.257 56.287 0.019 0.000 0.833 123 K CB 2.437 34.939 32.500 0.004 0.000 1.318 123 K HN -0.044 8.221 8.250 0.025 0.000 0.433 124 V N -2.690 117.232 119.914 0.012 0.000 5.257 124 V HA -0.427 3.699 4.120 0.009 0.000 0.265 124 V C -1.251 174.848 176.094 0.009 0.000 0.646 124 V CA 0.450 62.755 62.300 0.009 0.000 0.650 124 V CB -1.150 30.676 31.823 0.005 0.000 0.424 124 V HN 0.195 8.394 8.190 0.014 0.000 0.862 125 A N -0.128 122.699 122.820 0.011 0.000 2.387 125 A HA -0.094 4.231 4.320 0.009 0.000 0.251 125 A C 0.930 178.519 177.584 0.008 0.000 1.113 125 A CA 0.003 52.046 52.037 0.010 0.000 0.794 125 A CB 0.460 19.467 19.000 0.012 0.000 1.069 125 A HN -0.295 7.857 8.150 0.014 0.006 0.506 126 R N -1.457 119.047 120.500 0.007 0.000 2.679 126 R HA -0.171 4.172 4.340 0.005 0.000 0.268 126 R C -0.495 175.808 176.300 0.005 0.000 1.044 126 R CA 0.263 56.366 56.100 0.005 0.000 1.105 126 R CB 0.123 30.426 30.300 0.005 0.000 0.989 126 R HN 0.073 8.347 8.270 0.007 0.000 0.447 127 L N 3.249 124.475 121.223 0.004 0.000 2.277 127 L HA 0.159 4.501 4.340 0.004 0.000 0.284 127 L C -0.384 176.488 176.870 0.003 0.000 1.028 127 L CA -0.986 53.856 54.840 0.004 0.000 0.835 127 L CB 0.887 42.949 42.059 0.004 0.000 1.215 127 L HN 0.067 8.299 8.230 0.004 0.000 0.425 128 Q N 6.476 126.278 119.800 0.003 0.000 2.469 128 Q HA 0.028 4.369 4.340 0.003 0.000 0.279 128 Q C -1.405 174.596 176.000 0.002 0.000 1.097 128 Q CA -1.055 54.750 55.803 0.003 0.000 0.951 128 Q CB -0.999 27.740 28.738 0.002 0.000 1.297 128 Q HN 0.121 8.393 8.270 0.003 0.000 0.465 129 P HA 0.131 4.552 4.420 0.002 0.000 0.273 129 P C -1.833 175.468 177.300 0.002 0.000 1.250 129 P CA -1.180 61.921 63.100 0.002 0.000 0.793 129 P CB -0.279 31.422 31.700 0.002 0.000 1.011 130 P HA 0.172 4.593 4.420 0.001 0.000 0.273 130 P C -1.771 175.530 177.300 0.001 0.000 1.250 130 P CA -1.306 61.794 63.100 0.001 0.000 0.793 130 P CB -0.717 30.984 31.700 0.001 0.000 1.011 131 P HA 0.082 4.503 4.420 0.001 0.000 0.271 131 P C -0.706 176.595 177.300 0.001 0.000 1.216 131 P CA -0.103 62.998 63.100 0.001 0.000 0.776 131 P CB 0.604 32.305 31.700 0.001 0.000 0.881 132 T N 0.679 115.234 114.554 0.001 0.000 2.912 132 T HA 0.069 4.419 4.350 0.001 0.000 0.288 132 T C -0.449 174.251 174.700 0.001 0.000 1.030 132 T CA -0.584 61.516 62.100 0.001 0.000 1.020 132 T CB 1.338 70.206 68.868 0.001 0.000 1.056 132 T HN -0.020 8.221 8.240 0.001 0.000 0.480 133 K N 3.708 124.109 120.400 0.001 0.000 2.213 133 K HA 0.243 4.563 4.320 0.001 0.000 0.270 133 K C -1.378 175.223 176.600 0.000 0.000 1.002 133 K CA -0.454 55.833 56.287 0.001 0.000 0.868 133 K CB 0.783 33.283 32.500 0.000 0.000 1.093 133 K HN 0.356 8.607 8.250 0.001 0.000 0.454 134 A N 2.552 125.372 122.820 0.000 0.000 2.586 134 A HA 0.061 4.381 4.320 0.000 0.000 0.290 134 A C -1.676 175.909 177.584 0.000 0.000 1.086 134 A CA 0.071 52.108 52.037 0.000 0.000 0.665 134 A CB 0.824 19.824 19.000 0.000 0.000 1.279 134 A HN 0.018 8.168 8.150 0.000 0.000 0.423 135 Q N -0.117 119.683 119.800 0.000 0.000 2.448 135 Q HA -0.129 4.211 4.340 0.000 0.000 0.357 135 Q C -1.945 174.056 176.000 0.000 0.000 1.443 135 Q CA -0.200 55.603 55.803 0.000 0.000 0.996 135 Q CB -0.704 28.035 28.738 0.000 0.000 1.180 135 Q HN -0.012 8.259 8.270 0.000 0.000 0.338 136 P HA 0.063 4.483 4.420 0.000 0.000 0.271 136 P C -1.436 175.864 177.300 0.000 0.000 1.216 136 P CA -0.174 62.927 63.100 0.000 0.000 0.771 136 P CB 0.548 32.249 31.700 0.000 0.000 0.864 137 A N 3.536 126.356 122.820 0.000 0.000 2.328 137 A HA 0.096 4.416 4.320 0.000 0.000 0.284 137 A C -0.490 177.095 177.584 0.000 0.000 1.160 137 A CA -0.222 51.815 52.037 0.000 0.000 0.818 137 A CB 0.507 19.507 19.000 0.000 0.000 1.087 137 A HN 0.029 8.180 8.150 0.000 0.000 0.504 138 R N 0.000 120.500 120.500 0.000 0.000 2.786 138 R HA 0.000 4.340 4.340 0.000 0.000 0.208 138 R CA 0.000 56.100 56.100 0.000 0.000 0.921 138 R CB 0.000 30.300 30.300 0.000 0.000 0.687 138 R HN 0.000 8.270 8.270 0.000 0.000 0.535