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 2k1p_1_A DATA FIRST_RESID 63 DATA SEQUENCE GSSANDWQCK TCSNVNWARR SECNMCNTPK YAK 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 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 63 G C 0.000 174.960 174.900 0.101 0.000 0.946 63 G CA 0.000 45.146 45.100 0.077 0.000 0.502 64 S N -0.324 115.419 115.700 0.071 0.000 2.733 64 S HA 0.182 4.697 4.470 0.076 0.000 0.247 64 S C -0.461 174.171 174.600 0.053 0.000 1.043 64 S CA -0.197 58.040 58.200 0.062 0.000 1.066 64 S CB 1.568 64.791 63.200 0.038 0.000 1.045 64 S HN 0.173 8.515 8.310 0.053 0.000 0.586 65 S N 2.208 117.943 115.700 0.057 0.000 2.565 65 S HA 0.167 4.657 4.470 0.034 0.000 0.290 65 S C -0.395 174.247 174.600 0.070 0.000 1.150 65 S CA -0.649 57.579 58.200 0.046 0.000 1.058 65 S CB 1.480 64.697 63.200 0.027 0.000 1.032 65 S HN -0.629 7.718 8.310 0.062 0.000 0.510 66 A N 4.281 127.132 122.820 0.052 0.000 3.051 66 A HA -0.043 4.336 4.320 0.099 0.000 0.257 66 A C -1.291 176.327 177.584 0.058 0.000 1.785 66 A CA 0.390 52.464 52.037 0.062 0.000 1.420 66 A CB -1.890 17.127 19.000 0.029 0.000 1.063 66 A HN 0.627 8.797 8.150 0.032 0.000 0.630 67 N N -0.018 118.730 118.700 0.079 0.000 2.707 67 N HA 0.011 4.775 4.740 0.041 0.000 0.330 67 N C -2.433 173.131 175.510 0.091 0.000 0.667 67 N CA 0.738 53.817 53.050 0.048 0.000 1.417 67 N CB 1.393 39.874 38.487 -0.009 0.000 1.416 67 N HN 0.202 8.562 8.380 0.108 0.085 1.551 68 D N -0.301 120.133 120.400 0.058 0.000 2.312 68 D HA 0.032 4.684 4.640 0.021 0.000 0.252 68 D C -0.218 176.170 176.300 0.146 0.000 1.150 68 D CA -0.162 53.861 54.000 0.039 0.000 0.870 68 D CB -0.148 40.627 40.800 -0.043 0.000 1.153 68 D HN -0.308 8.081 8.370 0.031 0.000 0.457 69 W N 0.934 122.222 121.300 -0.021 0.000 2.762 69 W HA 0.411 5.103 4.660 0.054 0.000 0.355 69 W C -2.416 174.088 176.519 -0.025 0.000 1.124 69 W CA -2.191 55.148 57.345 -0.010 0.000 1.141 69 W CB 1.730 31.123 29.460 -0.111 0.000 1.432 69 W HN -0.166 7.993 8.180 -0.036 0.000 0.586 70 Q N -0.058 119.806 119.800 0.108 0.000 2.323 70 Q HA 0.082 4.209 4.340 -0.355 0.000 0.271 70 Q C -1.013 175.043 176.000 0.093 0.000 1.048 70 Q CA -1.450 54.304 55.803 -0.081 0.000 0.792 70 Q CB 3.165 31.900 28.738 -0.004 0.000 1.280 70 Q HN 0.050 8.538 8.270 0.365 0.000 0.441 71 C N 7.191 126.459 119.300 -0.053 0.000 2.634 71 C HA -0.027 4.655 4.460 0.371 0.000 0.417 71 C C 0.734 175.797 174.990 0.122 0.000 1.334 71 C CA 0.866 59.960 59.018 0.126 0.000 1.829 71 C CB 1.417 29.170 27.740 0.022 0.000 2.665 71 C HN 0.168 8.249 8.230 -0.248 0.000 0.614 72 K N 6.437 126.927 120.400 0.150 0.000 2.361 72 K HA -0.103 4.284 4.320 0.112 0.000 0.196 72 K C 0.238 176.885 176.600 0.077 0.000 1.039 72 K CA 2.314 58.670 56.287 0.115 0.000 1.001 72 K CB 0.227 32.803 32.500 0.127 0.000 0.795 72 K HN 0.619 8.979 8.250 0.183 0.000 0.495 73 T N -0.189 114.407 114.554 0.071 0.000 2.898 73 T HA -0.028 4.349 4.350 0.045 0.000 0.241 73 T C 1.101 175.821 174.700 0.032 0.000 1.024 73 T CA 3.171 65.300 62.100 0.049 0.000 1.174 73 T CB 0.503 69.400 68.868 0.049 0.000 0.873 73 T HN -0.473 7.774 8.240 0.088 0.045 0.422 74 C N -1.401 117.913 119.300 0.024 0.000 2.594 74 C HA 0.395 4.860 4.460 0.008 0.000 0.265 74 C C 0.035 175.024 174.990 -0.001 0.000 1.351 74 C CA -0.157 58.865 59.018 0.006 0.000 1.744 74 C CB -0.795 26.942 27.740 -0.005 0.000 1.890 74 C HN -0.185 8.063 8.230 0.030 0.000 0.551 75 S N -1.461 114.242 115.700 0.004 0.000 3.476 75 S HA -0.349 4.363 4.470 0.013 -0.234 0.309 75 S C -1.262 173.318 174.600 -0.033 0.000 1.222 75 S CA 1.330 59.530 58.200 -0.001 0.000 0.922 75 S CB -1.837 61.367 63.200 0.008 0.000 1.023 75 S HN 0.419 8.691 8.310 0.018 0.049 0.591 76 N N -0.862 117.803 118.700 -0.059 0.000 2.421 76 N HA 0.088 4.782 4.740 -0.076 0.000 0.285 76 N C -0.659 174.742 175.510 -0.181 0.000 1.027 76 N CA -0.701 52.294 53.050 -0.093 0.000 0.918 76 N CB 1.956 40.397 38.487 -0.077 0.000 1.152 76 N HN -0.822 7.471 8.380 -0.050 0.057 0.485 77 V N 3.721 123.517 119.914 -0.195 0.000 2.488 77 V HA -0.038 3.897 4.120 -0.471 -0.097 0.277 77 V C -1.120 174.765 176.094 -0.348 0.000 1.046 77 V CA -0.047 62.059 62.300 -0.324 0.000 0.986 77 V CB 0.749 32.437 31.823 -0.226 0.000 0.989 77 V HN 0.355 8.463 8.190 -0.136 0.000 0.475 78 N N 8.200 126.547 118.700 -0.589 0.000 2.185 78 N HA -0.084 4.525 4.740 -0.219 0.000 0.243 78 N C -0.787 174.641 175.510 -0.136 0.000 1.276 78 N CA 1.584 54.414 53.050 -0.368 0.000 0.941 78 N CB 0.649 38.864 38.487 -0.453 0.000 1.129 78 N HN -0.040 7.738 8.380 -1.004 0.000 0.417 79 W N -0.447 120.703 121.300 -0.250 0.000 2.332 79 W HA 0.074 4.672 4.660 -0.104 0.000 0.351 79 W C -0.096 176.362 176.519 -0.101 0.000 1.195 79 W CA -0.947 56.333 57.345 -0.108 0.000 1.334 79 W CB 0.323 29.784 29.460 0.002 0.000 1.206 79 W HN -0.076 8.161 8.180 0.095 0.000 0.637 80 A N 2.108 124.656 122.820 -0.454 0.000 2.236 80 A HA 0.033 4.232 4.320 -0.202 0.000 0.214 80 A C -1.502 175.902 177.584 -0.300 0.000 1.287 80 A CA 1.581 53.392 52.037 -0.378 0.000 0.909 80 A CB -0.188 18.559 19.000 -0.421 0.000 0.839 80 A HN 0.307 7.921 8.150 -0.893 0.000 0.486 81 R N -8.829 111.602 120.500 -0.116 0.000 2.558 81 R HA -0.004 4.475 4.340 0.232 0.000 0.098 81 R C -1.169 175.364 176.300 0.389 0.000 0.519 81 R CA -1.016 55.137 56.100 0.088 0.000 0.752 81 R CB -1.100 29.078 30.300 -0.202 0.000 0.983 81 R HN -0.554 7.554 8.270 -0.010 0.156 0.583 82 R N 1.485 122.438 120.500 0.755 0.000 2.734 82 R HA -0.054 4.665 4.340 0.632 0.000 0.266 82 R C 0.480 177.068 176.300 0.480 0.000 1.044 82 R CA 1.024 57.556 56.100 0.719 0.000 1.128 82 R CB 1.108 31.814 30.300 0.675 0.000 1.010 82 R HN -0.653 7.985 8.270 0.767 0.092 0.461 83 S N -0.923 114.936 115.700 0.266 0.000 2.458 83 S HA -0.184 4.234 4.470 -0.088 0.000 0.223 83 S C -0.984 173.597 174.600 -0.031 0.000 1.019 83 S CA 2.324 60.545 58.200 0.036 0.000 0.937 83 S CB 0.636 63.865 63.200 0.049 0.000 0.788 83 S HN 0.470 8.952 8.310 0.286 0.000 0.511 84 E N -1.713 118.603 120.200 0.194 0.000 2.437 84 E HA 0.209 4.725 4.350 0.097 -0.108 0.280 84 E C -2.170 174.674 176.600 0.407 0.000 1.044 84 E CA -2.025 54.501 56.400 0.210 0.000 0.826 84 E CB 2.138 31.891 29.700 0.088 0.000 1.358 84 E HN -0.707 7.836 8.360 0.305 0.000 0.459 85 C N 1.551 121.061 119.300 0.350 0.000 2.601 85 C HA 0.046 4.763 4.460 0.167 -0.157 0.409 85 C C 0.394 175.446 174.990 0.103 0.000 1.293 85 C CA 0.152 59.292 59.018 0.203 0.000 2.101 85 C CB 1.355 29.185 27.740 0.150 0.000 2.639 85 C HN 0.623 8.909 8.230 0.292 0.119 0.592 86 N N 8.373 127.104 118.700 0.052 0.000 2.412 86 N HA -0.016 4.745 4.740 0.034 0.000 0.184 86 N C 0.252 175.770 175.510 0.013 0.000 1.101 86 N CA 1.935 55.001 53.050 0.026 0.000 0.881 86 N CB 0.183 38.672 38.487 0.003 0.000 0.969 86 N HN 0.228 8.856 8.380 0.029 -0.231 0.459 87 M N -1.298 118.310 119.600 0.013 0.000 2.718 87 M HA 0.035 4.516 4.480 0.003 0.000 0.259 87 M C 0.578 176.889 176.300 0.017 0.000 1.240 87 M CA 2.397 57.701 55.300 0.007 0.000 1.210 87 M CB 2.047 34.644 32.600 -0.004 0.000 1.281 87 M HN -0.153 8.087 8.290 0.019 0.062 0.515 88 C N -3.534 115.784 119.300 0.031 0.000 3.065 88 C HA 0.106 4.582 4.460 0.026 0.000 0.285 88 C C -0.760 174.255 174.990 0.042 0.000 1.257 88 C CA -0.646 58.394 59.018 0.036 0.000 1.691 88 C CB 0.531 28.297 27.740 0.043 0.000 2.089 88 C HN -0.519 7.734 8.230 0.038 0.000 0.630 89 N N -4.056 114.676 118.700 0.053 0.000 2.782 89 N HA -0.323 4.677 4.740 0.062 -0.222 0.251 89 N C -1.227 174.318 175.510 0.058 0.000 1.101 89 N CA 1.134 54.216 53.050 0.053 0.000 0.764 89 N CB -0.661 37.847 38.487 0.034 0.000 1.122 89 N HN -0.031 8.303 8.380 0.057 0.079 0.561 90 T N -2.435 112.167 114.554 0.081 0.000 2.834 90 T HA 0.218 4.596 4.350 0.046 0.000 0.298 90 T C -1.993 172.739 174.700 0.053 0.000 0.966 90 T CA -1.661 60.483 62.100 0.073 0.000 1.141 90 T CB -0.522 68.407 68.868 0.101 0.000 0.905 90 T HN -0.091 8.159 8.240 0.094 0.047 0.535 91 P HA -0.087 4.277 4.420 -0.094 0.000 0.269 91 P C 0.277 177.407 177.300 -0.283 0.000 1.209 91 P CA -0.200 62.838 63.100 -0.103 0.000 0.776 91 P CB 0.779 32.435 31.700 -0.073 0.000 0.876 92 K N 2.594 122.643 120.400 -0.586 0.000 2.030 92 K HA -0.392 2.514 4.320 -2.357 0.000 0.222 92 K C -0.284 175.663 176.600 -1.088 0.000 1.056 92 K CA 3.260 58.742 56.287 -1.342 0.000 0.957 92 K CB 0.253 32.019 32.500 -1.225 0.000 0.727 92 K HN 0.230 8.214 8.250 -0.444 0.000 0.452 93 Y N -4.291 115.819 120.300 -0.316 0.000 2.609 93 Y HA 0.115 4.593 4.550 -0.119 0.000 0.350 93 Y C -0.943 174.895 175.900 -0.103 0.000 1.050 93 Y CA -0.791 57.210 58.100 -0.165 0.000 1.290 93 Y CB -0.174 38.198 38.460 -0.148 0.000 1.094 93 Y HN -0.450 7.651 8.280 -0.297 0.000 0.583 94 A N 3.082 125.934 122.820 0.055 0.000 2.476 94 A HA 0.105 4.436 4.320 0.018 0.000 0.263 94 A C -0.804 176.807 177.584 0.046 0.000 1.342 94 A CA 0.976 53.032 52.037 0.031 0.000 0.926 94 A CB 0.154 19.161 19.000 0.012 0.000 1.019 94 A HN 0.444 8.618 8.150 0.041 0.000 0.515 95 K N 0.000 120.441 120.400 0.068 0.000 2.780 95 K HA 0.000 4.338 4.320 0.030 0.000 0.191 95 K CA 0.000 56.313 56.287 0.043 0.000 0.838 95 K CB 0.000 32.533 32.500 0.056 0.000 1.064 95 K HN 0.000 8.195 8.250 0.105 0.117 0.543