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 1ygc_1_L DATA FIRST_RESID 90 DATA SEQUENCE IcVNENGGcE QYcSDHTGTK RScRcHEGYS LLADGVScTP TVEYPCGKIP DATA SEQUENCE ILE 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 90 I HA 0.000 nan 4.170 nan 0.000 0.288 90 I C 0.000 176.105 176.117 -0.019 0.000 1.063 90 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 90 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 91 c N 2.017 120.601 118.600 -0.026 0.000 2.419 91 c HA -0.118 4.452 4.570 0.000 0.000 0.281 91 c C 2.525 176.610 174.090 -0.010 0.000 1.336 91 c CA 1.258 57.575 56.329 -0.020 0.000 1.770 91 c CB -0.439 42.055 42.510 -0.025 0.000 1.929 91 c HN 0.805 nan 8.230 nan 0.000 0.509 92 V N 1.522 121.431 119.914 -0.009 0.000 2.667 92 V HA 0.008 4.128 4.120 0.000 0.000 0.252 92 V C 0.407 176.499 176.094 -0.004 0.000 1.065 92 V CA 1.534 63.831 62.300 -0.005 0.000 1.083 92 V CB -0.389 31.431 31.823 -0.005 0.000 0.692 92 V HN 0.566 nan 8.190 nan 0.000 0.468 93 N N 1.807 120.503 118.700 -0.006 0.000 2.437 93 N HA 0.223 4.963 4.740 0.000 0.000 0.259 93 N C -0.084 175.422 175.510 -0.007 0.000 0.983 93 N CA -0.186 52.860 53.050 -0.006 0.000 0.937 93 N CB 1.275 39.759 38.487 -0.005 0.000 1.122 93 N HN 0.251 nan 8.380 nan 0.000 0.499 94 E N 1.046 121.243 120.200 -0.006 0.000 2.440 94 E HA -0.299 4.051 4.350 0.000 0.000 0.246 94 E C -0.165 176.430 176.600 -0.009 0.000 1.165 94 E CA 0.417 56.812 56.400 -0.008 0.000 0.726 94 E CB -1.615 28.080 29.700 -0.008 0.000 1.271 94 E HN 0.809 nan 8.360 nan 0.000 0.397 95 N N -0.910 117.787 118.700 -0.007 0.000 2.708 95 N HA -0.272 4.468 4.740 0.000 0.000 0.251 95 N C 0.756 176.260 175.510 -0.010 0.000 1.123 95 N CA 2.366 55.413 53.050 -0.005 0.000 0.739 95 N CB -1.197 37.285 38.487 -0.009 0.000 1.113 95 N HN 0.887 nan 8.380 nan 0.000 0.561 96 G N -1.896 106.896 108.800 -0.013 0.000 2.166 96 G HA2 -0.058 3.902 3.960 0.000 0.000 0.260 96 G HA3 -0.058 3.902 3.960 0.000 0.000 0.260 96 G C 1.582 176.471 174.900 -0.017 0.000 0.986 96 G CA 1.115 46.204 45.100 -0.017 0.000 0.683 96 G HN 1.754 nan 8.290 nan 0.000 0.527 97 G N -2.476 106.314 108.800 -0.016 0.000 2.176 97 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 97 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 97 G C 0.741 175.627 174.900 -0.023 0.000 0.979 97 G CA 0.654 45.743 45.100 -0.017 0.000 0.641 97 G HN 1.596 nan 8.290 nan 0.000 0.530 98 c N 0.585 119.169 118.600 -0.027 0.000 2.605 98 c HA 0.484 5.054 4.570 0.000 0.000 0.404 98 c C 1.916 175.970 174.090 -0.061 0.000 1.284 98 c CA 0.405 56.710 56.329 -0.040 0.000 2.199 98 c CB 1.224 43.714 42.510 -0.033 0.000 2.647 98 c HN 0.616 nan 8.230 nan 0.000 0.604 99 E N 0.504 120.653 120.200 -0.085 0.000 2.112 99 E HA -0.114 4.237 4.350 0.000 0.000 0.190 99 E C 1.303 177.796 176.600 -0.178 0.000 0.979 99 E CA 1.274 57.606 56.400 -0.113 0.000 0.814 99 E CB 0.263 29.894 29.700 -0.116 0.000 0.762 99 E HN 0.785 nan 8.360 nan 0.000 0.460 100 Q N -1.279 118.377 119.800 -0.240 0.000 2.898 100 Q HA 0.170 4.510 4.340 0.000 0.000 0.212 100 Q C -0.434 175.400 176.000 -0.276 0.000 1.077 100 Q CA -0.551 54.997 55.803 -0.425 0.000 0.387 100 Q CB 0.336 28.614 28.738 -0.766 0.000 4.985 100 Q HN 0.060 nan 8.270 nan 0.000 0.324 101 Y N 0.052 120.329 120.300 -0.038 0.000 2.307 101 Y HA 0.413 4.963 4.550 -0.000 0.000 0.324 101 Y C -0.096 175.784 175.900 -0.033 0.000 1.238 101 Y CA -1.610 56.474 58.100 -0.027 0.000 1.280 101 Y CB 1.032 39.483 38.460 -0.014 0.000 1.248 101 Y HN 0.304 nan 8.280 nan 0.000 0.508 102 c N 1.428 120.111 118.600 0.139 0.000 2.609 102 c HA 0.809 5.379 4.570 0.000 0.000 0.313 102 c C -0.804 173.279 174.090 -0.012 0.000 1.175 102 c CA -0.349 56.000 56.329 0.033 0.000 1.434 102 c CB 0.574 43.090 42.510 0.009 0.000 2.005 102 c HN 0.821 nan 8.230 nan 0.000 0.471 103 S N 3.800 119.450 115.700 -0.084 0.000 2.532 103 S HA 0.477 4.947 4.470 0.000 0.000 0.299 103 S C -1.338 173.073 174.600 -0.316 0.000 1.105 103 S CA -0.445 57.663 58.200 -0.154 0.000 1.018 103 S CB 1.234 64.356 63.200 -0.130 0.000 1.021 103 S HN 0.798 nan 8.310 nan 0.000 0.483 104 D N 1.580 121.851 120.400 -0.216 0.000 2.256 104 D HA 0.264 4.904 4.640 0.000 0.000 0.250 104 D C 0.407 176.600 176.300 -0.179 0.000 1.093 104 D CA -0.214 53.669 54.000 -0.195 0.000 0.882 104 D CB 0.865 41.623 40.800 -0.071 0.000 1.185 104 D HN 0.550 nan 8.370 nan 0.000 0.437 105 H N -0.027 119.047 119.070 0.006 0.000 2.481 105 H HA 0.092 4.648 4.556 0.000 0.000 0.291 105 H C 1.120 176.450 175.328 0.004 0.000 1.009 105 H CA 0.708 56.759 56.048 0.005 0.000 1.282 105 H CB 0.832 30.598 29.762 0.005 0.000 1.457 105 H HN 0.526 nan 8.280 nan 0.000 0.525 106 T N -3.928 110.696 114.554 0.118 0.000 2.598 106 T HA 0.401 4.751 4.350 0.000 0.000 0.289 106 T C 1.404 176.126 174.700 0.036 0.000 1.056 106 T CA -0.227 61.912 62.100 0.065 0.000 1.088 106 T CB 1.032 69.934 68.868 0.057 0.000 1.519 106 T HN 0.025 nan 8.240 nan 0.000 0.488 107 G N -0.070 108.746 108.800 0.026 0.000 2.920 107 G HA2 0.268 4.228 3.960 0.000 0.000 0.208 107 G HA3 0.268 4.228 3.960 0.000 0.000 0.208 107 G C 1.035 175.944 174.900 0.014 0.000 1.159 107 G CA 1.033 46.142 45.100 0.015 0.000 0.784 107 G HN 1.187 nan 8.290 nan 0.000 0.535 108 T N -3.647 110.920 114.554 0.022 0.000 3.130 108 T HA 0.355 4.705 4.350 0.000 0.000 0.288 108 T C 0.264 174.981 174.700 0.028 0.000 0.936 108 T CA -0.345 61.766 62.100 0.020 0.000 0.897 108 T CB 0.575 69.454 68.868 0.019 0.000 1.178 108 T HN 0.141 nan 8.240 nan 0.000 0.543 109 K N 1.570 121.996 120.400 0.044 0.000 2.316 109 K HA 0.698 5.018 4.320 0.000 0.000 0.251 109 K C -1.158 175.456 176.600 0.024 0.000 0.934 109 K CA -0.812 55.517 56.287 0.070 0.000 0.802 109 K CB 1.469 34.048 32.500 0.132 0.000 1.171 109 K HN 0.336 nan 8.250 nan 0.000 0.426 110 R N 0.136 120.634 120.500 -0.004 0.000 2.643 110 R HA 0.454 4.794 4.340 0.000 0.000 0.269 110 R C -1.758 174.489 176.300 -0.089 0.000 1.037 110 R CA -0.742 55.272 56.100 -0.143 0.000 0.894 110 R CB 1.617 31.854 30.300 -0.105 0.000 1.238 110 R HN 0.341 nan 8.270 nan 0.000 0.459 111 S N 1.229 116.815 115.700 -0.189 0.000 2.502 111 S HA 0.575 5.045 4.470 0.000 0.000 0.304 111 S C -0.686 173.899 174.600 -0.026 0.000 1.097 111 S CA -0.695 57.490 58.200 -0.025 0.000 1.045 111 S CB 1.110 64.387 63.200 0.129 0.000 1.019 111 S HN 0.658 nan 8.310 nan 0.000 0.481 112 c N 2.940 121.543 118.600 0.006 0.000 2.398 112 c HA 0.721 5.291 4.570 0.000 0.000 0.364 112 c C 0.749 174.861 174.090 0.036 0.000 1.219 112 c CA -0.746 55.590 56.329 0.011 0.000 2.312 112 c CB 0.362 42.868 42.510 -0.007 0.000 2.428 112 c HN 0.851 nan 8.230 nan 0.000 0.564 113 R N 0.018 120.551 120.500 0.055 0.000 2.799 113 R HA 0.709 5.049 4.340 0.000 0.000 0.270 113 R C -1.627 174.690 176.300 0.028 0.000 1.010 113 R CA -0.423 55.727 56.100 0.084 0.000 0.916 113 R CB 1.560 31.949 30.300 0.149 0.000 1.228 113 R HN 0.736 nan 8.270 nan 0.000 0.469 114 c N 0.089 118.716 118.600 0.045 0.000 2.707 114 c HA 0.438 5.008 4.570 0.000 0.000 0.313 114 c C 0.103 174.267 174.090 0.124 0.000 1.209 114 c CA -0.840 55.457 56.329 -0.053 0.000 1.635 114 c CB 1.337 43.850 42.510 0.005 0.000 2.206 114 c HN 0.696 nan 8.230 nan 0.000 0.485 115 H N 1.242 120.295 119.070 -0.028 0.000 2.745 115 H HA 0.075 4.631 4.556 0.000 0.000 0.373 115 H C 0.346 175.840 175.328 0.277 0.000 1.226 115 H CA 0.766 56.959 56.048 0.242 0.000 1.435 115 H CB 0.628 30.493 29.762 0.172 0.000 1.461 115 H HN 0.796 nan 8.280 nan 0.000 0.616 116 E N 0.359 120.668 120.200 0.182 0.000 2.442 116 E HA 0.045 4.395 4.350 0.000 0.000 0.262 116 E C 0.612 177.417 176.600 0.343 0.000 1.004 116 E CA 0.932 57.453 56.400 0.203 0.000 0.928 116 E CB 0.026 29.782 29.700 0.094 0.000 0.937 116 E HN 0.868 nan 8.360 nan 0.000 0.446 117 G N 2.660 111.562 108.800 0.170 0.000 2.157 117 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 117 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 117 G C -0.688 174.110 174.900 -0.169 0.000 0.979 117 G CA 0.407 45.514 45.100 0.012 0.000 0.650 117 G HN 0.490 nan 8.290 nan 0.000 0.529 118 Y N -0.253 120.084 120.300 0.063 0.000 2.588 118 Y HA 0.721 5.271 4.550 -0.000 0.000 0.343 118 Y C 0.225 176.141 175.900 0.027 0.000 1.065 118 Y CA -0.689 57.431 58.100 0.034 0.000 1.038 118 Y CB 2.262 40.738 38.460 0.027 0.000 1.297 118 Y HN 0.133 nan 8.280 nan 0.000 0.467 119 S N 1.705 117.516 115.700 0.184 0.000 2.536 119 S HA 0.500 4.970 4.470 0.000 0.000 0.287 119 S C -1.283 173.368 174.600 0.086 0.000 1.101 119 S CA -0.762 57.502 58.200 0.105 0.000 0.950 119 S CB 1.264 64.502 63.200 0.063 0.000 1.056 119 S HN 0.506 nan 8.310 nan 0.000 0.481 120 L N 3.534 124.792 121.223 0.058 0.000 2.380 120 L HA 0.283 4.623 4.340 0.000 0.000 0.273 120 L C -0.777 176.111 176.870 0.030 0.000 1.138 120 L CA -0.415 54.446 54.840 0.036 0.000 0.832 120 L CB 0.497 42.575 42.059 0.030 0.000 1.124 120 L HN 0.509 nan 8.230 nan 0.000 0.454 121 L N 3.339 124.575 121.223 0.022 0.000 2.479 121 L HA 0.222 4.562 4.340 0.000 0.000 0.249 121 L C 1.355 178.233 176.870 0.014 0.000 1.178 121 L CA 0.615 55.466 54.840 0.018 0.000 0.811 121 L CB 0.616 42.683 42.059 0.014 0.000 1.187 121 L HN 0.713 nan 8.230 nan 0.000 0.480 122 A N 0.212 123.039 122.820 0.012 0.000 2.125 122 A HA -0.152 4.168 4.320 0.000 0.000 0.219 122 A C 1.434 179.024 177.584 0.009 0.000 1.156 122 A CA 1.272 53.316 52.037 0.011 0.000 0.671 122 A CB -0.914 18.091 19.000 0.009 0.000 0.794 122 A HN 0.882 nan 8.150 nan 0.000 0.459 123 D N -1.599 118.805 120.400 0.007 0.000 2.371 123 D HA 0.154 4.794 4.640 0.000 0.000 0.221 123 D C 1.299 177.601 176.300 0.005 0.000 0.986 123 D CA 0.996 54.999 54.000 0.005 0.000 0.899 123 D CB -0.839 39.962 40.800 0.001 0.000 0.902 123 D HN 0.755 nan 8.370 nan 0.000 0.530 124 G N -0.286 108.518 108.800 0.007 0.000 2.189 124 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 124 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 124 G C 0.973 175.874 174.900 0.002 0.000 0.975 124 G CA 1.380 46.486 45.100 0.009 0.000 0.644 124 G HN 0.981 nan 8.290 nan 0.000 0.537 125 V N -4.229 115.682 119.914 -0.006 0.000 3.350 125 V HA 0.538 4.658 4.120 0.000 0.000 0.246 125 V C 1.177 177.252 176.094 -0.031 0.000 1.363 125 V CA 1.145 63.434 62.300 -0.019 0.000 1.162 125 V CB 0.327 32.139 31.823 -0.019 0.000 0.947 125 V HN 0.386 nan 8.190 nan 0.000 0.454 126 S N 0.704 116.392 115.700 -0.021 0.000 2.584 126 S HA 0.548 5.018 4.470 0.000 0.000 0.273 126 S C -0.210 174.381 174.600 -0.016 0.000 1.311 126 S CA -0.091 58.095 58.200 -0.023 0.000 1.034 126 S CB 1.096 64.292 63.200 -0.007 0.000 0.939 126 S HN 0.657 nan 8.310 nan 0.000 0.513 127 c N 1.929 120.516 118.600 -0.023 0.000 2.408 127 c HA 0.790 5.360 4.570 0.000 0.000 0.321 127 c C 0.606 174.778 174.090 0.136 0.000 1.245 127 c CA -0.694 55.649 56.329 0.022 0.000 1.523 127 c CB 1.101 43.534 42.510 -0.129 0.000 2.178 127 c HN 0.837 nan 8.230 nan 0.000 0.488 128 T N 3.477 118.147 114.554 0.194 0.000 2.861 128 T HA 0.534 4.884 4.350 0.000 0.000 0.287 128 T C -2.877 171.905 174.700 0.136 0.000 1.003 128 T CA -1.392 60.806 62.100 0.164 0.000 0.977 128 T CB 1.366 70.273 68.868 0.066 0.000 0.996 128 T HN 0.357 nan 8.240 nan 0.000 0.448 129 P HA 0.158 nan 4.420 nan 0.000 0.265 129 P C 0.504 177.698 177.300 -0.177 0.000 1.193 129 P CA 0.032 62.936 63.100 -0.328 0.000 0.765 129 P CB 0.551 32.070 31.700 -0.302 0.000 0.823 130 T N -1.296 113.144 114.554 -0.189 0.000 3.044 130 T HA 0.318 4.668 4.350 0.000 0.000 0.260 130 T C 0.464 175.099 174.700 -0.107 0.000 1.019 130 T CA -0.107 61.934 62.100 -0.099 0.000 0.921 130 T CB -0.421 68.419 68.868 -0.047 0.000 1.053 130 T HN 0.248 nan 8.240 nan 0.000 0.533 131 V N -2.083 117.737 119.914 -0.156 0.000 3.158 131 V HA 0.603 4.723 4.120 0.000 0.000 0.311 131 V C 1.156 177.136 176.094 -0.191 0.000 1.181 131 V CA -1.019 61.201 62.300 -0.134 0.000 1.054 131 V CB 1.983 33.752 31.823 -0.089 0.000 1.085 131 V HN 0.107 nan 8.190 nan 0.000 0.446 132 E N -0.034 120.032 120.200 -0.223 0.000 2.107 132 E HA -0.055 4.295 4.350 0.000 0.000 0.191 132 E C -0.225 176.022 176.600 -0.589 0.000 0.982 132 E CA 1.250 57.385 56.400 -0.441 0.000 0.809 132 E CB 0.072 29.438 29.700 -0.557 0.000 0.756 132 E HN 0.760 nan 8.360 nan 0.000 0.459 133 Y N 1.463 121.725 120.300 -0.063 0.000 2.747 133 Y HA 0.320 4.870 4.550 -0.000 0.000 0.362 133 Y C -2.144 173.712 175.900 -0.072 0.000 1.026 133 Y CA -2.720 55.347 58.100 -0.055 0.000 1.135 133 Y CB 0.693 39.135 38.460 -0.029 0.000 1.175 133 Y HN 0.069 nan 8.280 nan 0.000 0.643 134 P HA 0.116 nan 4.420 nan 0.000 0.272 134 P C 0.188 177.509 177.300 0.035 0.000 1.223 134 P CA -0.296 62.723 63.100 -0.135 0.000 0.784 134 P CB 1.137 32.505 31.700 -0.553 0.000 0.923 135 C N -0.396 118.960 119.300 0.095 0.000 2.703 135 C HA 0.555 5.015 4.460 0.000 0.000 0.411 135 C C 1.656 176.698 174.990 0.087 0.000 1.290 135 C CA 0.524 59.580 59.018 0.064 0.000 2.054 135 C CB -0.960 26.751 27.740 -0.049 0.000 2.732 135 C HN 1.007 nan 8.230 nan 0.000 0.650 136 G N 1.681 110.503 108.800 0.037 0.000 2.168 136 G HA2 -0.182 3.778 3.960 0.000 0.000 0.263 136 G HA3 -0.182 3.778 3.960 0.000 0.000 0.263 136 G C -0.112 174.823 174.900 0.058 0.000 0.977 136 G CA 0.634 45.752 45.100 0.031 0.000 0.659 136 G HN 0.891 nan 8.290 nan 0.000 0.533 137 K N -0.183 120.265 120.400 0.080 0.000 2.259 137 K HA 0.668 4.988 4.320 0.000 0.000 0.249 137 K C -0.055 176.585 176.600 0.066 0.000 0.942 137 K CA -0.902 55.430 56.287 0.075 0.000 0.816 137 K CB 2.000 34.551 32.500 0.085 0.000 1.155 137 K HN 0.184 nan 8.250 nan 0.000 0.428 138 I N 4.204 124.806 120.570 0.053 0.000 2.337 138 I HA 0.145 4.315 4.170 0.000 0.000 0.285 138 I C -1.583 174.570 176.117 0.060 0.000 1.041 138 I CA -2.184 59.145 61.300 0.050 0.000 1.199 138 I CB 1.359 39.378 38.000 0.031 0.000 1.370 138 I HN 0.257 nan 8.210 nan 0.000 0.470 139 P HA -0.259 nan 4.420 nan 0.000 0.217 139 P C 1.771 179.111 177.300 0.068 0.000 1.158 139 P CA 1.745 64.912 63.100 0.112 0.000 0.887 139 P CB 0.041 31.875 31.700 0.223 0.000 0.792 140 I N -4.398 116.205 120.570 0.055 0.000 2.454 140 I HA -0.157 4.013 4.170 0.000 0.000 0.254 140 I C 1.830 177.963 176.117 0.026 0.000 1.156 140 I CA 1.663 62.985 61.300 0.036 0.000 1.433 140 I CB -0.879 37.137 38.000 0.027 0.000 1.082 140 I HN -0.094 nan 8.210 nan 0.000 0.432 141 L N 0.323 121.562 121.223 0.026 0.000 2.307 141 L HA 0.168 4.508 4.340 0.000 0.000 0.211 141 L C 1.532 178.413 176.870 0.018 0.000 1.099 141 L CA 0.224 55.076 54.840 0.019 0.000 0.816 141 L CB -0.373 41.697 42.059 0.018 0.000 0.952 141 L HN 0.219 nan 8.230 nan 0.000 0.455 142 E N 0.000 120.213 120.200 0.022 0.000 0.000 142 E HA 0.000 4.350 4.350 0.000 0.000 0.000 142 E CA 0.000 56.409 56.400 0.014 0.000 0.000 142 E CB 0.000 29.709 29.700 0.015 0.000 0.000 142 E HN 0.000 nan 8.360 nan 0.000 0.000