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 2p95_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLCSLDNGDC DQFCHEEQNS VVCSCARGYT LADNGKACIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.607 176.600 0.012 0.000 0.988 87 K CA 0.000 56.292 56.287 0.008 0.000 0.838 87 K CB 0.000 32.505 32.500 0.008 0.000 1.064 88 L N -0.827 120.403 121.223 0.012 0.000 4.932 88 L HA -0.539 3.801 4.340 -0.000 0.000 0.053 88 L C 1.264 178.146 176.870 0.021 0.000 3.391 88 L CA 2.073 56.922 54.840 0.017 0.000 1.344 88 L CB -1.440 40.631 42.059 0.019 0.000 3.088 88 L HN 0.326 nan 8.230 nan 0.000 0.942 89 C N -0.151 119.166 119.300 0.028 0.000 2.446 89 C HA -0.046 4.414 4.460 -0.000 0.000 0.279 89 C C 2.603 177.610 174.990 0.028 0.000 1.366 89 C CA 1.181 60.221 59.018 0.036 0.000 1.763 89 C CB -0.709 27.064 27.740 0.054 0.000 1.929 89 C HN 0.612 nan 8.230 nan 0.000 0.509 90 S N 0.029 115.742 115.700 0.022 0.000 2.561 90 S HA 0.109 4.579 4.470 -0.000 0.000 0.225 90 S C 0.568 175.175 174.600 0.012 0.000 0.977 90 S CA 0.316 58.526 58.200 0.017 0.000 0.926 90 S CB -0.137 63.071 63.200 0.013 0.000 0.769 90 S HN 0.591 nan 8.310 nan 0.000 0.533 91 L N 2.755 123.985 121.223 0.012 0.000 2.314 91 L HA 0.237 4.577 4.340 -0.000 0.000 0.275 91 L C -0.539 176.335 176.870 0.007 0.000 1.068 91 L CA -0.102 54.743 54.840 0.008 0.000 0.894 91 L CB 0.189 42.252 42.059 0.007 0.000 1.275 91 L HN 0.046 nan 8.230 nan 0.000 0.432 92 D N 2.959 123.362 120.400 0.005 0.000 2.697 92 D HA -0.285 4.355 4.640 -0.000 0.000 0.238 92 D C 0.761 177.062 176.300 0.002 0.000 1.152 92 D CA 1.203 55.204 54.000 0.001 0.000 0.666 92 D CB -0.710 40.089 40.800 -0.002 0.000 1.037 92 D HN 0.838 nan 8.370 nan 0.000 0.423 93 N N -0.610 118.095 118.700 0.008 0.000 2.693 93 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 93 N C 0.940 176.457 175.510 0.011 0.000 1.119 93 N CA 2.374 55.431 53.050 0.012 0.000 0.717 93 N CB -1.196 37.292 38.487 0.001 0.000 1.071 93 N HN 1.120 nan 8.380 nan 0.000 0.555 94 G N -0.095 108.712 108.800 0.012 0.000 2.233 94 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.270 94 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.270 94 G C 0.409 175.310 174.900 0.002 0.000 1.011 94 G CA 1.077 46.183 45.100 0.011 0.000 0.762 94 G HN 0.967 nan 8.290 nan 0.000 0.511 95 D N -2.998 117.399 120.400 -0.005 0.000 3.090 95 D HA -0.197 4.443 4.640 -0.000 0.000 0.215 95 D C 0.801 177.088 176.300 -0.022 0.000 1.140 95 D CA 1.292 55.285 54.000 -0.012 0.000 0.937 95 D CB -1.662 39.133 40.800 -0.008 0.000 1.108 95 D HN 0.843 nan 8.370 nan 0.000 0.420 96 C N -0.326 118.958 119.300 -0.026 0.000 2.398 96 C HA 0.383 4.843 4.460 -0.000 0.000 0.364 96 C C 1.880 176.825 174.990 -0.076 0.000 1.219 96 C CA -0.823 58.166 59.018 -0.047 0.000 2.312 96 C CB 1.218 28.932 27.740 -0.043 0.000 2.428 96 C HN 0.211 nan 8.230 nan 0.000 0.564 97 D N -0.584 119.750 120.400 -0.110 0.000 2.162 97 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 97 D C 1.503 177.672 176.300 -0.218 0.000 0.967 97 D CA 1.428 55.340 54.000 -0.147 0.000 0.840 97 D CB 0.339 41.042 40.800 -0.162 0.000 0.972 97 D HN 0.690 nan 8.370 nan 0.000 0.482 98 Q N -1.433 118.197 119.800 -0.284 0.000 2.964 98 Q HA 0.252 4.592 4.340 -0.000 0.000 0.209 98 Q C -0.456 175.378 176.000 -0.277 0.000 1.114 98 Q CA -0.720 54.821 55.803 -0.437 0.000 0.368 98 Q CB 0.287 28.511 28.738 -0.856 0.000 5.277 98 Q HN -0.044 nan 8.270 nan 0.000 0.295 99 F N 1.043 120.919 119.950 -0.123 0.000 2.563 99 F HA 0.214 4.741 4.527 -0.000 0.000 0.363 99 F C 0.244 175.961 175.800 -0.139 0.000 1.123 99 F CA -0.983 56.935 58.000 -0.137 0.000 1.307 99 F CB 0.318 39.190 39.000 -0.213 0.000 1.115 99 F HN 0.217 nan 8.300 nan 0.000 0.592 100 C N 4.069 123.441 119.300 0.120 0.000 2.482 100 C HA 0.617 5.077 4.460 -0.000 0.000 0.317 100 C C -0.636 174.486 174.990 0.219 0.000 1.197 100 C CA -0.412 58.661 59.018 0.091 0.000 1.432 100 C CB 0.113 27.901 27.740 0.081 0.000 2.062 100 C HN 0.911 nan 8.230 nan 0.000 0.471 101 H N 1.956 121.057 119.070 0.051 0.000 2.821 101 H HA 0.405 4.961 4.556 -0.000 0.000 0.373 101 H C -0.932 174.408 175.328 0.021 0.000 1.165 101 H CA -0.699 55.367 56.048 0.030 0.000 1.154 101 H CB 1.983 31.761 29.762 0.026 0.000 1.765 101 H HN 0.596 nan 8.280 nan 0.000 0.549 102 E N 2.104 122.371 120.200 0.111 0.000 2.102 102 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 102 E C -0.991 175.630 176.600 0.036 0.000 0.894 102 E CA -0.385 56.049 56.400 0.058 0.000 0.746 102 E CB 1.797 31.515 29.700 0.029 0.000 1.129 102 E HN 0.442 nan 8.360 nan 0.000 0.416 103 E N 2.740 122.967 120.200 0.045 0.000 2.176 103 E HA 0.119 4.469 4.350 -0.000 0.000 0.267 103 E C -0.434 176.179 176.600 0.022 0.000 0.893 103 E CA -0.697 55.722 56.400 0.031 0.000 0.761 103 E CB 1.285 31.012 29.700 0.045 0.000 1.133 103 E HN 0.289 nan 8.360 nan 0.000 0.409 104 Q N 1.792 121.599 119.800 0.013 0.000 2.494 104 Q HA -0.295 4.045 4.340 -0.000 0.000 0.272 104 Q C -0.374 175.632 176.000 0.010 0.000 1.145 104 Q CA 1.076 56.885 55.803 0.010 0.000 0.943 104 Q CB -2.286 26.459 28.738 0.012 0.000 1.338 104 Q HN 0.932 nan 8.270 nan 0.000 0.492 105 N N -1.347 117.359 118.700 0.010 0.000 2.754 105 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 105 N C -1.350 174.168 175.510 0.014 0.000 1.093 105 N CA 1.226 54.282 53.050 0.010 0.000 0.699 105 N CB -0.575 37.916 38.487 0.006 0.000 1.016 105 N HN 0.491 nan 8.380 nan 0.000 0.552 106 S N -1.508 114.203 115.700 0.019 0.000 2.618 106 S HA 0.611 5.081 4.470 -0.000 0.000 0.277 106 S C -0.423 174.196 174.600 0.031 0.000 1.138 106 S CA -0.695 57.518 58.200 0.021 0.000 0.844 106 S CB 2.284 65.495 63.200 0.019 0.000 1.127 106 S HN 0.087 nan 8.310 nan 0.000 0.474 107 V N 2.068 122.000 119.914 0.030 0.000 2.583 107 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 107 V C -0.573 175.545 176.094 0.041 0.000 1.051 107 V CA -0.121 62.201 62.300 0.038 0.000 1.010 107 V CB 1.162 33.001 31.823 0.028 0.000 0.988 107 V HN 0.653 nan 8.190 nan 0.000 0.478 108 V N 4.587 124.536 119.914 0.058 0.000 2.525 108 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 108 V C -0.190 175.925 176.094 0.034 0.000 1.034 108 V CA -0.573 61.758 62.300 0.051 0.000 0.863 108 V CB 1.667 33.535 31.823 0.076 0.000 0.999 108 V HN 1.001 nan 8.190 nan 0.000 0.423 109 C N 3.405 122.710 119.300 0.008 0.000 2.351 109 C HA 0.944 5.404 4.460 -0.000 0.000 0.359 109 C C 0.632 175.609 174.990 -0.022 0.000 1.193 109 C CA -0.478 58.531 59.018 -0.016 0.000 2.270 109 C CB 1.106 28.829 27.740 -0.027 0.000 2.369 109 C HN 1.012 nan 8.230 nan 0.000 0.553 110 S N -0.205 115.480 115.700 -0.025 0.000 2.596 110 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 110 S C -1.091 173.483 174.600 -0.042 0.000 1.155 110 S CA -0.659 57.554 58.200 0.022 0.000 0.827 110 S CB 0.527 63.766 63.200 0.065 0.000 1.130 110 S HN 0.856 nan 8.310 nan 0.000 0.467 111 C N 1.194 120.481 119.300 -0.022 0.000 2.595 111 C HA 0.990 5.450 4.460 -0.000 0.000 0.338 111 C C 1.120 176.114 174.990 0.007 0.000 1.219 111 C CA -0.507 58.384 59.018 -0.211 0.000 1.811 111 C CB 0.893 28.593 27.740 -0.067 0.000 2.313 111 C HN 1.208 nan 8.230 nan 0.000 0.499 112 A N 0.823 123.563 122.820 -0.133 0.000 2.313 112 A HA 0.522 4.842 4.320 -0.000 0.000 0.261 112 A C 0.208 177.973 177.584 0.302 0.000 1.090 112 A CA -0.337 51.849 52.037 0.247 0.000 0.807 112 A CB 0.165 19.256 19.000 0.152 0.000 1.055 112 A HN 0.880 nan 8.150 nan 0.000 0.492 113 R N -0.199 120.453 120.500 0.252 0.000 2.502 113 R HA 0.316 4.656 4.340 -0.000 0.000 0.292 113 R C 1.110 177.497 176.300 0.145 0.000 0.998 113 R CA 1.319 57.521 56.100 0.170 0.000 1.056 113 R CB -0.050 30.322 30.300 0.119 0.000 0.939 113 R HN 1.443 nan 8.270 nan 0.000 0.411 114 G N 1.943 110.780 108.800 0.062 0.000 2.201 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.212 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.212 114 G C -0.576 174.173 174.900 -0.251 0.000 0.994 114 G CA -0.549 44.493 45.100 -0.097 0.000 0.644 114 G HN 0.542 nan 8.290 nan 0.000 0.508 115 Y N 0.734 121.028 120.300 -0.009 0.000 2.509 115 Y HA 0.692 5.242 4.550 -0.000 0.000 0.341 115 Y C 0.512 176.398 175.900 -0.023 0.000 1.038 115 Y CA -0.426 57.657 58.100 -0.030 0.000 1.089 115 Y CB 2.350 40.773 38.460 -0.062 0.000 1.241 115 Y HN 0.036 nan 8.280 nan 0.000 0.468 116 T N 3.511 118.141 114.554 0.127 0.000 2.824 116 T HA 0.304 4.654 4.350 -0.000 0.000 0.282 116 T C -1.065 173.668 174.700 0.056 0.000 0.993 116 T CA -0.660 61.481 62.100 0.067 0.000 0.967 116 T CB 1.139 70.026 68.868 0.031 0.000 0.960 116 T HN 0.360 nan 8.240 nan 0.000 0.441 117 L N 3.930 125.173 121.223 0.034 0.000 2.462 117 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 117 L C 0.703 177.580 176.870 0.011 0.000 1.166 117 L CA 0.101 54.949 54.840 0.013 0.000 0.880 117 L CB -0.424 41.640 42.059 0.008 0.000 1.142 117 L HN 0.846 nan 8.230 nan 0.000 0.473 118 A N 3.828 126.650 122.820 0.005 0.000 2.346 118 A HA 0.129 4.449 4.320 -0.000 0.000 0.255 118 A C 1.021 178.606 177.584 0.001 0.000 1.113 118 A CA 0.072 52.111 52.037 0.003 0.000 0.798 118 A CB 0.002 19.002 19.000 -0.001 0.000 1.073 118 A HN 0.842 nan 8.150 nan 0.000 0.502 119 D N 0.025 120.425 120.400 0.001 0.000 2.263 119 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 119 D C 1.304 177.604 176.300 -0.000 0.000 0.971 119 D CA 1.764 55.765 54.000 0.001 0.000 0.867 119 D CB -0.220 40.580 40.800 0.000 0.000 0.929 119 D HN 0.709 nan 8.370 nan 0.000 0.492 120 N N -0.232 118.467 118.700 -0.002 0.000 2.461 120 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 120 N C 1.332 176.840 175.510 -0.004 0.000 1.134 120 N CA 0.886 53.934 53.050 -0.003 0.000 0.878 120 N CB -0.312 38.172 38.487 -0.006 0.000 0.972 120 N HN 0.070 nan 8.380 nan 0.000 0.456 121 G N -0.147 108.651 108.800 -0.004 0.000 2.198 121 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 121 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 121 G C 0.581 175.475 174.900 -0.011 0.000 1.025 121 G CA 0.957 46.055 45.100 -0.004 0.000 0.769 121 G HN 0.544 nan 8.290 nan 0.000 0.507 122 K N -1.154 119.236 120.400 -0.018 0.000 2.665 122 K HA 0.501 4.821 4.320 -0.000 0.000 0.197 122 K C 1.287 177.860 176.600 -0.045 0.000 1.463 122 K CA 0.357 56.626 56.287 -0.029 0.000 1.107 122 K CB 0.590 33.077 32.500 -0.022 0.000 1.584 122 K HN 0.576 nan 8.250 nan 0.000 0.558 123 A N 1.202 124.001 122.820 -0.035 0.000 2.322 123 A HA 0.415 4.735 4.320 -0.000 0.000 0.269 123 A C -0.284 177.277 177.584 -0.039 0.000 1.094 123 A CA -0.262 51.751 52.037 -0.041 0.000 0.807 123 A CB 0.296 19.283 19.000 -0.022 0.000 1.047 123 A HN 0.375 nan 8.150 nan 0.000 0.487 124 C N 2.193 121.462 119.300 -0.052 0.000 2.298 124 C HA 0.560 5.019 4.460 -0.000 0.000 0.323 124 C C 0.061 175.116 174.990 0.108 0.000 1.284 124 C CA -0.392 58.616 59.018 -0.017 0.000 1.577 124 C CB -0.837 26.789 27.740 -0.189 0.000 2.249 124 C HN 0.648 nan 8.230 nan 0.000 0.497 125 I N 6.487 127.139 120.570 0.137 0.000 2.336 125 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 125 I C -1.951 174.226 176.117 0.098 0.000 0.991 125 I CA -1.729 59.639 61.300 0.113 0.000 1.227 125 I CB 1.717 39.740 38.000 0.039 0.000 1.366 125 I HN 0.390 nan 8.210 nan 0.000 0.466 126 P HA 0.095 nan 4.420 nan 0.000 0.275 126 P C 0.371 177.560 177.300 -0.185 0.000 1.228 126 P CA -0.216 62.708 63.100 -0.293 0.000 0.786 126 P CB 1.156 32.667 31.700 -0.315 0.000 0.927 127 T N -1.201 113.224 114.554 -0.215 0.000 3.037 127 T HA 0.319 4.669 4.350 -0.000 0.000 0.251 127 T C 0.917 175.549 174.700 -0.113 0.000 1.079 127 T CA 0.272 62.297 62.100 -0.124 0.000 1.067 127 T CB -0.229 68.582 68.868 -0.095 0.000 0.948 127 T HN 0.511 nan 8.240 nan 0.000 0.496 128 G N 1.394 110.106 108.800 -0.147 0.000 3.015 128 G HA2 0.597 4.557 3.960 -0.000 0.000 0.281 128 G HA3 0.597 4.557 3.960 -0.000 0.000 0.281 128 G C -1.994 172.813 174.900 -0.155 0.000 1.386 128 G CA -1.205 43.828 45.100 -0.111 0.000 0.959 128 G HN -0.024 nan 8.290 nan 0.000 0.522 129 P HA 0.093 nan 4.420 nan 0.000 0.230 129 P C -0.632 176.266 177.300 -0.670 0.000 1.168 129 P CA 0.738 63.608 63.100 -0.383 0.000 0.793 129 P CB 0.347 31.828 31.700 -0.365 0.000 0.851 130 Y N 1.909 122.175 120.300 -0.057 0.000 2.495 130 Y HA 0.335 4.884 4.550 -0.000 0.000 0.362 130 Y C -1.838 174.022 175.900 -0.067 0.000 0.956 130 Y CA -2.687 55.385 58.100 -0.045 0.000 1.127 130 Y CB -0.006 38.437 38.460 -0.028 0.000 1.173 130 Y HN 0.019 nan 8.280 nan 0.000 0.639 131 P HA 0.079 nan 4.420 nan 0.000 0.269 131 P C 0.237 177.557 177.300 0.034 0.000 1.209 131 P CA -0.210 62.797 63.100 -0.154 0.000 0.776 131 P CB 0.956 32.415 31.700 -0.401 0.000 0.876 132 C N -0.135 119.217 119.300 0.087 0.000 2.703 132 C HA 0.560 5.020 4.460 -0.000 0.000 0.411 132 C C 1.688 176.808 174.990 0.217 0.000 1.290 132 C CA 0.511 59.626 59.018 0.161 0.000 2.054 132 C CB -0.836 27.003 27.740 0.165 0.000 2.732 132 C HN 1.024 nan 8.230 nan 0.000 0.650 133 G N 1.422 110.306 108.800 0.139 0.000 2.205 133 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.261 133 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.261 133 G C -0.099 174.857 174.900 0.094 0.000 0.980 133 G CA 0.530 45.693 45.100 0.104 0.000 0.632 133 G HN 0.850 nan 8.290 nan 0.000 0.533 134 K N 1.097 121.565 120.400 0.112 0.000 2.206 134 K HA 0.415 4.735 4.320 -0.000 0.000 0.264 134 K C 0.558 177.206 176.600 0.079 0.000 0.967 134 K CA -0.515 55.824 56.287 0.087 0.000 0.844 134 K CB 1.419 33.972 32.500 0.089 0.000 1.099 134 K HN 0.510 nan 8.250 nan 0.000 0.441 135 Q N 0.819 120.655 119.800 0.059 0.000 2.361 135 Q HA 0.037 4.377 4.340 -0.000 0.000 0.276 135 Q C 0.114 176.156 176.000 0.071 0.000 1.022 135 Q CA 0.358 56.196 55.803 0.058 0.000 0.898 135 Q CB 0.275 29.038 28.738 0.040 0.000 1.246 135 Q HN 0.518 nan 8.270 nan 0.000 0.410 136 T N 0.378 114.988 114.554 0.094 0.000 3.176 136 T HA 0.408 4.758 4.350 -0.000 0.000 0.301 136 T C -0.122 174.625 174.700 0.078 0.000 1.115 136 T CA -0.484 61.691 62.100 0.125 0.000 1.027 136 T CB -0.346 68.653 68.868 0.218 0.000 1.063 136 T HN 0.357 nan 8.240 nan 0.000 0.669 137 L N 4.207 125.458 121.223 0.047 0.000 2.371 137 L HA 0.558 4.898 4.340 -0.000 0.000 0.262 137 L C 0.182 177.063 176.870 0.020 0.000 1.054 137 L CA -0.460 54.398 54.840 0.031 0.000 0.924 137 L CB 0.051 42.123 42.059 0.022 0.000 1.295 137 L HN 0.840 nan 8.230 nan 0.000 0.441 138 E N 0.000 120.215 120.200 0.026 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.409 56.400 0.015 0.000 0.976 138 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440