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 1k81_1_A DATA FIRST_RESID 108 DATA SEQUENCE VICRECGKPD TKIIKEGRVH LLKCMACGAI RPIRMI 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 108 V HA 0.000 4.120 4.120 0.000 0.000 0.244 108 V C 0.000 176.095 176.094 0.001 0.000 1.182 108 V CA 0.000 62.300 62.300 0.000 0.000 1.235 108 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 109 I N 0.367 120.938 120.570 0.001 0.000 2.202 109 I HA -0.155 4.016 4.170 0.002 0.000 0.242 109 I C 0.499 176.617 176.117 0.002 0.000 1.091 109 I CA 1.257 62.558 61.300 0.002 0.000 1.368 109 I CB -0.197 37.804 38.000 0.001 0.000 1.058 109 I HN -0.277 7.933 8.210 0.000 0.000 0.410 110 C N 0.639 119.940 119.300 0.001 0.000 2.534 110 C HA 0.181 4.642 4.460 0.002 0.000 0.309 110 C C 0.700 175.691 174.990 0.001 0.000 1.072 110 C CA -0.839 58.180 59.018 0.001 0.000 1.441 110 C CB -1.757 25.984 27.740 0.001 0.000 1.906 110 C HN -0.115 8.115 8.230 0.001 0.000 0.429 111 R N 5.408 125.908 120.500 0.001 0.000 2.156 111 R HA -0.022 4.318 4.340 0.000 0.000 0.207 111 R C 0.167 176.467 176.300 0.001 0.000 1.040 111 R CA 1.251 57.351 56.100 0.001 0.000 1.013 111 R CB 0.033 30.333 30.300 0.001 0.000 0.931 111 R HN 0.352 8.622 8.270 0.001 0.000 0.465 112 E N -0.489 119.712 120.200 0.001 0.000 2.349 112 E HA 0.029 4.379 4.350 0.001 0.000 0.201 112 E C -0.673 175.927 176.600 0.001 0.000 1.087 112 E CA -0.635 55.766 56.400 0.001 0.000 1.128 112 E CB -0.734 28.966 29.700 0.001 0.000 1.188 112 E HN 0.051 8.412 8.360 0.001 0.000 0.445 113 C N -1.494 117.807 119.300 0.001 0.000 3.123 113 C HA 0.268 4.729 4.460 0.001 0.000 0.399 113 C C 0.322 175.313 174.990 0.001 0.000 1.320 113 C CA -0.290 58.728 59.018 0.001 0.000 1.949 113 C CB 0.984 28.724 27.740 0.001 0.000 2.692 113 C HN 0.221 8.347 8.230 0.001 0.104 0.623 114 G N 1.701 110.502 108.800 0.000 0.000 2.609 114 G HA2 -0.349 3.611 3.960 0.000 0.000 0.288 114 G HA3 -0.349 3.611 3.960 0.000 0.000 0.288 114 G C -0.420 174.480 174.900 -0.000 0.000 1.211 114 G CA 0.847 45.947 45.100 0.000 0.000 0.963 114 G HN -0.387 7.903 8.290 0.000 0.000 0.541 115 K N 2.432 122.832 120.400 -0.000 0.000 2.499 115 K HA 0.447 4.767 4.320 -0.000 0.000 0.215 115 K C -1.741 174.859 176.600 -0.000 0.000 1.041 115 K CA -1.727 54.560 56.287 -0.000 0.000 1.031 115 K CB 0.222 32.722 32.500 -0.000 0.000 1.479 115 K HN 0.171 8.421 8.250 0.000 0.000 0.518 116 P HA 0.342 4.762 4.420 0.000 0.000 0.347 116 P C -1.644 175.656 177.300 0.000 0.000 1.277 116 P CA -0.553 62.548 63.100 0.000 0.000 0.796 116 P CB 2.000 33.700 31.700 0.001 0.000 1.787 117 D N -2.527 117.873 120.400 0.000 0.000 2.601 117 D HA 0.349 4.989 4.640 -0.000 0.000 0.230 117 D C -1.809 174.491 176.300 0.000 0.000 1.106 117 D CA -0.001 53.999 54.000 0.000 0.000 0.873 117 D CB 3.167 43.967 40.800 0.000 0.000 1.515 117 D HN -0.154 8.217 8.370 0.001 0.000 0.468 118 T N 1.446 116.000 114.554 -0.000 0.000 2.848 118 T HA 0.337 4.688 4.350 0.001 0.000 0.285 118 T C -0.893 173.807 174.700 -0.000 0.000 0.995 118 T CA -0.963 61.137 62.100 -0.000 0.000 0.970 118 T CB 0.998 69.865 68.868 -0.002 0.000 0.976 118 T HN 0.019 8.259 8.240 -0.001 0.000 0.441 119 K N 8.047 128.448 120.400 0.002 0.000 2.427 119 K HA 0.480 4.800 4.320 0.001 0.000 0.252 119 K C -2.325 174.278 176.600 0.005 0.000 0.931 119 K CA -1.791 54.498 56.287 0.002 0.000 0.793 119 K CB 3.225 35.727 32.500 0.004 0.000 1.211 119 K HN 0.250 8.501 8.250 0.003 0.000 0.426 120 I N 2.680 123.252 120.570 0.004 0.000 2.545 120 I HA 0.540 4.836 4.170 0.014 -0.119 0.292 120 I C -1.169 174.956 176.117 0.013 0.000 1.040 120 I CA -1.414 59.890 61.300 0.008 0.000 1.068 120 I CB 2.625 40.623 38.000 -0.003 0.000 1.251 120 I HN 0.255 8.466 8.210 0.001 0.000 0.424 121 I N 4.940 125.525 120.570 0.026 0.000 2.582 121 I HA 0.521 4.706 4.170 0.025 0.000 0.292 121 I C -2.512 173.639 176.117 0.058 0.000 1.066 121 I CA -1.184 60.135 61.300 0.032 0.000 1.053 121 I CB 3.465 41.480 38.000 0.025 0.000 1.241 121 I HN 0.279 8.508 8.210 0.032 0.000 0.421 122 K N 5.636 126.076 120.400 0.066 0.000 2.378 122 K HA 0.506 5.046 4.320 0.127 -0.145 0.252 122 K C -0.851 175.789 176.600 0.067 0.000 0.931 122 K CA -0.898 55.456 56.287 0.111 0.000 0.794 122 K CB 2.655 35.263 32.500 0.179 0.000 1.181 122 K HN 0.176 8.455 8.250 0.048 0.000 0.425 123 E N 5.204 125.432 120.200 0.047 0.000 2.272 123 E HA 0.296 4.662 4.350 0.026 0.000 0.269 123 E C -0.051 176.553 176.600 0.008 0.000 0.877 123 E CA -0.652 55.761 56.400 0.022 0.000 0.755 123 E CB 2.924 32.630 29.700 0.011 0.000 1.192 123 E HN -0.062 8.324 8.360 0.043 0.000 0.422 124 G N 5.390 114.196 108.800 0.008 0.000 3.024 124 G HA2 -0.453 3.508 3.960 0.003 0.000 0.339 124 G HA3 -0.453 3.500 3.960 -0.012 0.000 0.339 124 G C -0.385 174.511 174.900 -0.007 0.000 1.200 124 G CA 2.110 47.209 45.100 -0.002 0.000 0.968 124 G HN 0.492 8.790 8.290 0.013 0.000 0.593 125 R N 1.985 122.458 120.500 -0.046 0.000 2.569 125 R HA 0.254 4.566 4.340 -0.047 0.000 0.429 125 R C -1.299 174.855 176.300 -0.244 0.000 0.994 125 R CA -0.942 55.104 56.100 -0.090 0.000 1.089 125 R CB 0.118 30.382 30.300 -0.061 0.000 1.420 125 R HN -0.124 8.115 8.270 -0.053 0.000 0.615 126 V N 1.875 121.636 119.914 -0.255 0.000 2.709 126 V HA 0.160 3.995 4.120 -0.474 0.000 0.308 126 V C -2.002 173.938 176.094 -0.258 0.000 1.062 126 V CA -0.636 61.466 62.300 -0.330 0.000 0.901 126 V CB 3.801 35.541 31.823 -0.138 0.000 1.003 126 V HN -0.165 7.945 8.190 -0.133 0.000 0.425 127 H N 4.888 123.958 119.070 -0.000 0.000 2.457 127 H HA 0.463 5.019 4.556 -0.000 0.000 0.335 127 H C -1.894 173.434 175.328 -0.000 0.000 1.115 127 H CA -2.121 53.926 56.048 -0.000 0.000 1.219 127 H CB 1.953 31.715 29.762 -0.000 0.000 1.471 127 H HN 0.071 8.079 8.280 -0.453 0.000 0.491 128 L N 2.768 124.061 121.223 0.117 0.000 2.386 128 L HA 0.490 4.864 4.340 0.056 0.000 0.271 128 L C -2.883 174.018 176.870 0.051 0.000 0.993 128 L CA -0.920 53.957 54.840 0.062 0.000 0.819 128 L CB 4.177 46.259 42.059 0.037 0.000 1.294 128 L HN 0.078 8.384 8.230 0.126 0.000 0.414 129 L N 5.252 126.498 121.223 0.037 0.000 2.346 129 L HA 0.586 4.939 4.340 0.022 0.000 0.276 129 L C -2.369 174.511 176.870 0.017 0.000 1.006 129 L CA -1.057 53.798 54.840 0.024 0.000 0.817 129 L CB 3.730 45.802 42.059 0.021 0.000 1.272 129 L HN 0.204 8.456 8.230 0.036 0.000 0.421 130 K N 5.785 126.192 120.400 0.013 0.000 2.427 130 K HA 0.694 5.197 4.320 0.009 -0.178 0.252 130 K C -2.367 174.237 176.600 0.007 0.000 0.931 130 K CA -1.916 54.377 56.287 0.009 0.000 0.793 130 K CB 4.035 36.540 32.500 0.009 0.000 1.211 130 K HN 0.144 8.401 8.250 0.012 0.000 0.426 131 C N 6.054 125.357 119.300 0.005 0.000 2.417 131 C HA 0.619 5.198 4.460 0.003 -0.117 0.324 131 C C -1.850 173.142 174.990 0.003 0.000 1.240 131 C CA -1.496 57.525 59.018 0.004 0.000 1.632 131 C CB 2.256 29.998 27.740 0.004 0.000 2.241 131 C HN 0.317 8.550 8.230 0.006 0.000 0.499 132 M N 6.833 126.435 119.600 0.003 0.000 2.268 132 M HA 0.410 4.892 4.480 0.002 0.000 0.344 132 M C -0.969 175.332 176.300 0.002 0.000 1.106 132 M CA -1.366 53.936 55.300 0.002 0.000 1.010 132 M CB 1.488 34.089 32.600 0.002 0.000 1.649 132 M HN 0.101 8.392 8.290 0.002 0.000 0.443 133 A N 4.048 126.869 122.820 0.002 0.000 3.363 133 A HA -0.209 4.111 4.320 0.001 0.000 0.196 133 A C -0.065 177.520 177.584 0.001 0.000 0.722 133 A CA 1.667 53.705 52.037 0.001 0.000 2.279 133 A CB -1.502 17.499 19.000 0.001 0.000 0.500 133 A HN 0.538 8.689 8.150 0.002 0.000 0.576 134 C N -1.529 117.772 119.300 0.002 0.000 3.230 134 C HA 0.081 4.542 4.460 0.002 0.000 0.300 134 C C 1.090 176.082 174.990 0.002 0.000 1.292 134 C CA -1.549 57.470 59.018 0.002 0.000 1.707 134 C CB 1.037 28.778 27.740 0.002 0.000 2.181 134 C HN 0.048 8.215 8.230 0.002 0.064 0.655 135 G N 3.199 112.001 108.800 0.002 0.000 2.374 135 G HA2 -0.404 3.632 3.960 0.003 0.000 0.289 135 G HA3 -0.404 3.558 3.960 0.003 0.000 0.289 135 G C -1.285 173.617 174.900 0.003 0.000 1.004 135 G CA 0.434 45.536 45.100 0.003 0.000 1.292 135 G HN -0.238 8.130 8.290 0.002 -0.076 0.502 136 A N 1.195 124.017 122.820 0.004 0.000 2.355 136 A HA 0.489 4.812 4.320 0.004 0.000 0.317 136 A C -2.203 175.385 177.584 0.006 0.000 1.094 136 A CA -0.908 51.132 52.037 0.005 0.000 0.764 136 A CB 2.910 21.913 19.000 0.004 0.000 1.230 136 A HN -0.551 7.602 8.150 0.004 0.000 0.448 137 I N 1.848 122.422 120.570 0.006 0.000 2.509 137 I HA 0.788 5.148 4.170 0.010 -0.185 0.293 137 I C -0.063 176.060 176.117 0.009 0.000 1.020 137 I CA -1.036 60.269 61.300 0.008 0.000 1.088 137 I CB 2.982 40.986 38.000 0.007 0.000 1.267 137 I HN 0.271 8.484 8.210 0.006 0.000 0.430 138 R N 5.179 125.687 120.500 0.013 0.000 2.628 138 R HA 0.610 4.957 4.340 0.011 0.000 0.288 138 R C -2.520 173.792 176.300 0.020 0.000 0.980 138 R CA -3.248 52.861 56.100 0.014 0.000 0.891 138 R CB 3.316 33.625 30.300 0.015 0.000 1.188 138 R HN 0.404 8.683 8.270 0.015 0.000 0.450 139 P HA 0.410 4.842 4.420 0.019 0.000 0.296 139 P C -1.412 175.903 177.300 0.025 0.000 1.306 139 P CA -0.833 62.278 63.100 0.017 0.000 0.818 139 P CB 0.897 32.601 31.700 0.006 0.000 0.969 140 I N 3.101 123.695 120.570 0.039 0.000 2.994 140 I HA 0.468 4.663 4.170 0.042 0.000 0.306 140 I C -2.146 173.994 176.117 0.040 0.000 1.195 140 I CA -1.201 60.136 61.300 0.062 0.000 1.001 140 I CB 5.006 43.070 38.000 0.106 0.000 1.244 140 I HN 0.203 8.436 8.210 0.039 0.000 0.437 141 R N 1.069 121.597 120.500 0.048 0.000 2.647 141 R HA 0.304 4.508 4.340 -0.227 0.000 0.260 141 R C -1.914 174.412 176.300 0.045 0.000 1.154 141 R CA -0.081 55.988 56.100 -0.052 0.000 1.029 141 R CB 1.494 31.725 30.300 -0.115 0.000 1.262 141 R HN 0.223 8.535 8.270 0.069 0.000 0.437 142 M N 3.496 123.165 119.600 0.115 0.000 2.730 142 M HA 0.049 4.573 4.480 0.074 0.000 0.258 142 M C 0.176 176.515 176.300 0.066 0.000 1.279 142 M CA 1.448 56.816 55.300 0.113 0.000 1.183 142 M CB 1.831 34.527 32.600 0.160 0.000 1.291 142 M HN 0.671 9.046 8.290 0.141 0.000 0.518 143 I N 0.000 120.606 120.570 0.059 0.000 2.984 143 I HA 0.000 4.189 4.170 0.031 0.000 0.288 143 I CA 0.000 61.315 61.300 0.025 0.000 1.566 143 I CB 0.000 38.023 38.000 0.038 0.000 1.214 143 I HN 0.000 8.258 8.210 0.080 0.000 0.494