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 1jy3_1_Q DATA FIRST_RESID 35 DATA SEQUENCE GWPFCSDEDW NTKCPSGCRM KGLIDEVDQD FTSRINKLRD SLFN 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.727 174.900 -0.289 0.000 0.946 35 G CA 0.000 44.921 45.100 -0.298 0.000 0.502 36 W N 1.892 123.122 121.300 -0.116 0.000 2.148 36 W HA 0.449 5.109 4.660 -0.000 0.000 0.347 36 W C -0.820 175.578 176.519 -0.202 0.000 1.288 36 W CA -0.985 56.288 57.345 -0.120 0.000 1.252 36 W CB 0.446 29.851 29.460 -0.093 0.000 1.156 36 W HN 0.286 nan 8.180 nan 0.000 0.580 37 P HA 0.259 nan 4.420 nan 0.000 0.276 37 P C -1.090 176.175 177.300 -0.058 0.000 1.252 37 P CA -0.415 62.671 63.100 -0.022 0.000 0.802 37 P CB 0.661 32.408 31.700 0.078 0.000 1.035 38 F N -0.372 119.634 119.950 0.094 0.000 2.459 38 F HA 0.102 4.629 4.527 0.000 0.000 0.346 38 F C 1.232 177.068 175.800 0.061 0.000 1.128 38 F CA -0.329 57.715 58.000 0.073 0.000 1.268 38 F CB 0.292 39.324 39.000 0.052 0.000 1.161 38 F HN 0.221 nan 8.300 nan 0.000 0.583 39 C N 1.715 121.175 119.300 0.266 0.000 2.657 39 C HA 0.340 4.800 4.460 0.000 0.000 0.404 39 C C 0.756 175.831 174.990 0.142 0.000 1.291 39 C CA -0.783 58.333 59.018 0.164 0.000 2.218 39 C CB 0.645 28.473 27.740 0.146 0.000 2.687 39 C HN 0.833 nan 8.230 nan 0.000 0.634 40 S N 0.829 116.593 115.700 0.107 0.000 2.652 40 S HA 0.144 4.614 4.470 0.000 0.000 0.270 40 S C 1.291 175.939 174.600 0.080 0.000 1.243 40 S CA -0.240 58.008 58.200 0.081 0.000 0.999 40 S CB 0.591 63.831 63.200 0.068 0.000 0.973 40 S HN 0.855 nan 8.310 nan 0.000 0.544 41 D N 1.660 122.094 120.400 0.056 0.000 2.144 41 D HA -0.154 4.486 4.640 0.000 0.000 0.199 41 D C 1.024 177.377 176.300 0.088 0.000 0.984 41 D CA 0.983 55.014 54.000 0.051 0.000 0.834 41 D CB -0.319 40.493 40.800 0.019 0.000 0.955 41 D HN 0.626 nan 8.370 nan 0.000 0.465 42 E N 0.863 121.109 120.200 0.077 0.000 2.268 42 E HA -0.123 4.227 4.350 0.000 0.000 0.195 42 E C 1.525 178.184 176.600 0.099 0.000 0.995 42 E CA 0.545 56.993 56.400 0.080 0.000 0.836 42 E CB -0.213 29.519 29.700 0.053 0.000 0.763 42 E HN 0.427 nan 8.360 nan 0.000 0.491 43 D N -0.061 120.405 120.400 0.109 0.000 2.178 43 D HA -0.144 4.496 4.640 0.000 0.000 0.201 43 D C 0.541 176.923 176.300 0.138 0.000 0.980 43 D CA 0.259 54.318 54.000 0.098 0.000 0.842 43 D CB -0.204 40.652 40.800 0.094 0.000 0.948 43 D HN 0.252 nan 8.370 nan 0.000 0.472 44 W N 1.846 123.141 121.300 -0.008 0.000 2.314 44 W HA -0.142 4.518 4.660 0.000 0.000 0.339 44 W C 0.531 177.043 176.519 -0.012 0.000 1.293 44 W CA 0.367 57.706 57.345 -0.010 0.000 1.288 44 W CB 0.351 29.808 29.460 -0.006 0.000 1.186 44 W HN 0.158 nan 8.180 nan 0.000 0.566 45 N N 1.274 119.672 118.700 -0.504 0.000 2.980 45 N HA -0.213 4.527 4.740 0.000 0.000 0.213 45 N C 0.861 176.238 175.510 -0.223 0.000 0.892 45 N CA 2.080 54.899 53.050 -0.385 0.000 1.025 45 N CB -1.398 36.988 38.487 -0.168 0.000 1.030 45 N HN 0.618 nan 8.380 nan 0.000 0.585 46 T N -3.521 110.936 114.554 -0.162 0.000 2.955 46 T HA 0.272 4.622 4.350 0.000 0.000 0.251 46 T C 0.452 175.074 174.700 -0.130 0.000 1.002 46 T CA 0.209 62.242 62.100 -0.113 0.000 0.970 46 T CB 1.099 69.934 68.868 -0.056 0.000 1.091 46 T HN 0.055 nan 8.240 nan 0.000 0.495 47 K N 0.417 120.726 120.400 -0.151 0.000 2.443 47 K HA 0.699 5.019 4.320 0.000 0.000 0.252 47 K C -1.532 174.930 176.600 -0.231 0.000 0.933 47 K CA -0.708 55.487 56.287 -0.153 0.000 0.792 47 K CB 2.270 34.712 32.500 -0.097 0.000 1.185 47 K HN 0.158 nan 8.250 nan 0.000 0.425 48 C N 1.727 120.880 119.300 -0.245 0.000 3.080 48 C HA 0.552 5.012 4.460 0.000 0.000 0.307 48 C C -2.067 172.826 174.990 -0.162 0.000 1.311 48 C CA -1.396 57.428 59.018 -0.323 0.000 1.533 48 C CB 1.096 28.595 27.740 -0.401 0.000 1.970 48 C HN 0.725 nan 8.230 nan 0.000 0.467 49 P HA 0.239 nan 4.420 nan 0.000 0.271 49 P C -0.422 176.855 177.300 -0.039 0.000 1.233 49 P CA -0.052 63.040 63.100 -0.013 0.000 0.789 49 P CB 0.351 32.089 31.700 0.064 0.000 0.951 50 S N -0.326 115.361 115.700 -0.021 0.000 2.562 50 S HA 0.238 4.708 4.470 0.000 0.000 0.281 50 S C 1.719 176.310 174.600 -0.015 0.000 1.333 50 S CA 0.023 58.209 58.200 -0.023 0.000 1.052 50 S CB 0.179 63.374 63.200 -0.009 0.000 0.884 50 S HN 0.592 nan 8.310 nan 0.000 0.506 51 G N 2.740 111.528 108.800 -0.020 0.000 2.448 51 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 51 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 51 G C 1.431 176.328 174.900 -0.005 0.000 1.127 51 G CA 0.872 45.963 45.100 -0.015 0.000 0.766 51 G HN 0.813 nan 8.290 nan 0.000 0.552 52 C N -0.326 118.972 119.300 -0.003 0.000 2.467 52 C HA 0.148 4.608 4.460 0.000 0.000 0.279 52 C C 2.790 177.783 174.990 0.005 0.000 1.347 52 C CA 0.710 59.729 59.018 0.001 0.000 1.748 52 C CB -0.417 27.325 27.740 0.003 0.000 1.977 52 C HN 0.487 nan 8.230 nan 0.000 0.501 53 R N 1.101 121.607 120.500 0.008 0.000 2.066 53 R HA 0.001 4.341 4.340 0.000 0.000 0.232 53 R C 2.039 178.348 176.300 0.014 0.000 1.131 53 R CA 1.902 58.010 56.100 0.014 0.000 0.955 53 R CB -0.643 29.671 30.300 0.023 0.000 0.851 53 R HN 0.246 nan 8.270 nan 0.000 0.432 54 M N 0.643 120.252 119.600 0.015 0.000 2.159 54 M HA -0.083 4.397 4.480 0.000 0.000 0.263 54 M C 1.942 178.247 176.300 0.007 0.000 1.063 54 M CA 1.603 56.913 55.300 0.017 0.000 1.110 54 M CB -0.954 31.657 32.600 0.018 0.000 1.374 54 M HN 0.022 nan 8.290 nan 0.000 0.411 55 K N 0.427 120.829 120.400 0.003 0.000 2.097 55 K HA -0.018 4.302 4.320 0.000 0.000 0.205 55 K C 1.973 178.570 176.600 -0.006 0.000 1.050 55 K CA 1.680 57.966 56.287 -0.001 0.000 0.938 55 K CB -0.986 31.513 32.500 -0.001 0.000 0.718 55 K HN 0.315 nan 8.250 nan 0.000 0.442 56 G N 0.795 109.593 108.800 -0.004 0.000 2.446 56 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 56 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 56 G C 1.513 176.403 174.900 -0.017 0.000 1.168 56 G CA 1.045 46.140 45.100 -0.008 0.000 0.771 56 G HN 0.309 nan 8.290 nan 0.000 0.551 57 L N -0.026 121.189 121.223 -0.013 0.000 2.093 57 L HA 0.046 4.386 4.340 0.000 0.000 0.208 57 L C 2.833 179.676 176.870 -0.044 0.000 1.085 57 L CA 0.501 55.326 54.840 -0.025 0.000 0.755 57 L CB -0.308 41.746 42.059 -0.008 0.000 0.904 57 L HN 0.186 nan 8.230 nan 0.000 0.435 58 I N -0.163 120.389 120.570 -0.030 0.000 2.226 58 I HA -0.288 3.882 4.170 0.000 0.000 0.245 58 I C 2.059 178.145 176.117 -0.052 0.000 1.100 58 I CA 1.194 62.473 61.300 -0.035 0.000 1.374 58 I CB -0.318 37.676 38.000 -0.011 0.000 1.057 58 I HN 0.252 nan 8.210 nan 0.000 0.413 59 D N 0.418 120.794 120.400 -0.039 0.000 2.144 59 D HA -0.222 4.418 4.640 0.000 0.000 0.199 59 D C 2.011 178.274 176.300 -0.062 0.000 0.984 59 D CA 1.127 55.104 54.000 -0.038 0.000 0.834 59 D CB -0.163 40.623 40.800 -0.023 0.000 0.955 59 D HN 0.407 nan 8.370 nan 0.000 0.465 60 E N 0.376 120.532 120.200 -0.073 0.000 2.077 60 E HA -0.135 4.215 4.350 0.000 0.000 0.193 60 E C 2.006 178.505 176.600 -0.168 0.000 0.989 60 E CA 0.778 57.123 56.400 -0.092 0.000 0.800 60 E CB 0.154 29.808 29.700 -0.077 0.000 0.746 60 E HN -0.004 nan 8.360 nan 0.000 0.452 61 V N 1.195 120.972 119.914 -0.227 0.000 2.358 61 V HA -0.228 3.892 4.120 0.000 0.000 0.246 61 V C 2.035 177.824 176.094 -0.508 0.000 1.047 61 V CA 2.198 64.220 62.300 -0.464 0.000 1.035 61 V CB -0.551 31.012 31.823 -0.432 0.000 0.658 61 V HN 0.370 nan 8.190 nan 0.000 0.452 62 D N -0.941 119.326 120.400 -0.221 0.000 2.144 62 D HA -0.199 4.441 4.640 0.000 0.000 0.200 62 D C 2.222 178.502 176.300 -0.032 0.000 0.978 62 D CA 0.904 54.861 54.000 -0.072 0.000 0.833 62 D CB -0.075 40.719 40.800 -0.010 0.000 0.961 62 D HN 0.272 nan 8.370 nan 0.000 0.470 63 Q N 0.605 120.368 119.800 -0.062 0.000 2.079 63 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 63 Q C 1.535 177.526 176.000 -0.016 0.000 0.974 63 Q CA 1.721 57.508 55.803 -0.026 0.000 0.840 63 Q CB -0.411 28.307 28.738 -0.033 0.000 0.898 63 Q HN 0.372 nan 8.270 nan 0.000 0.430 64 D N -0.756 119.596 120.400 -0.080 0.000 2.097 64 D HA -0.157 4.483 4.640 0.000 0.000 0.195 64 D C 1.657 178.035 176.300 0.131 0.000 0.989 64 D CA 1.198 55.175 54.000 -0.039 0.000 0.827 64 D CB -0.149 40.553 40.800 -0.164 0.000 0.966 64 D HN 0.178 nan 8.370 nan 0.000 0.456 65 F N 0.640 120.592 119.950 0.002 0.000 2.146 65 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 65 F C 2.727 178.528 175.800 0.001 0.000 1.096 65 F CA 1.062 59.063 58.000 0.001 0.000 1.275 65 F CB -1.293 37.708 39.000 0.002 0.000 1.008 65 F HN -0.000 nan 8.300 nan 0.000 0.480 66 T N -0.996 113.676 114.554 0.196 0.000 2.746 66 T HA -0.204 4.146 4.350 0.000 0.000 0.267 66 T C 2.368 177.115 174.700 0.078 0.000 1.039 66 T CA 1.744 63.908 62.100 0.107 0.000 1.142 66 T CB -0.525 68.386 68.868 0.072 0.000 0.866 66 T HN 0.251 nan 8.240 nan 0.000 0.444 67 S N 0.672 116.416 115.700 0.073 0.000 2.368 67 S HA -0.113 4.357 4.470 0.000 0.000 0.225 67 S C 2.175 176.809 174.600 0.057 0.000 1.030 67 S CA 1.138 59.370 58.200 0.053 0.000 0.999 67 S CB -0.156 63.069 63.200 0.042 0.000 0.844 67 S HN 0.424 nan 8.310 nan 0.000 0.459 68 R N 0.137 120.687 120.500 0.084 0.000 2.115 68 R HA 0.121 4.461 4.340 0.000 0.000 0.230 68 R C 2.270 178.593 176.300 0.039 0.000 1.111 68 R CA 1.535 57.676 56.100 0.067 0.000 0.976 68 R CB -0.368 29.992 30.300 0.102 0.000 0.870 68 R HN 0.468 nan 8.270 nan 0.000 0.445 69 I N 1.020 121.615 120.570 0.041 0.000 2.252 69 I HA -0.256 3.914 4.170 0.000 0.000 0.245 69 I C 1.705 177.830 176.117 0.013 0.000 1.102 69 I CA 0.978 62.287 61.300 0.015 0.000 1.385 69 I CB -0.269 37.740 38.000 0.016 0.000 1.064 69 I HN 0.172 nan 8.210 nan 0.000 0.414 70 N N 1.163 119.878 118.700 0.024 0.000 2.142 70 N HA -0.150 4.590 4.740 0.000 0.000 0.186 70 N C 1.748 177.267 175.510 0.015 0.000 1.023 70 N CA 1.227 54.288 53.050 0.020 0.000 0.852 70 N CB -0.157 38.344 38.487 0.024 0.000 0.998 70 N HN 0.361 nan 8.380 nan 0.000 0.424 71 K N 0.607 121.016 120.400 0.016 0.000 2.097 71 K HA -0.007 4.313 4.320 0.000 0.000 0.206 71 K C 2.090 178.690 176.600 0.001 0.000 1.049 71 K CA 0.632 56.926 56.287 0.011 0.000 0.933 71 K CB -0.108 32.401 32.500 0.015 0.000 0.717 71 K HN 0.122 nan 8.250 nan 0.000 0.442 72 L N 0.506 121.725 121.223 -0.005 0.000 2.056 72 L HA -0.167 4.173 4.340 0.000 0.000 0.207 72 L C 2.470 179.322 176.870 -0.030 0.000 1.078 72 L CA 1.274 56.100 54.840 -0.022 0.000 0.749 72 L CB -0.303 41.740 42.059 -0.027 0.000 0.901 72 L HN 0.117 nan 8.230 nan 0.000 0.433 73 R N -0.118 120.371 120.500 -0.018 0.000 2.096 73 R HA -0.165 4.175 4.340 0.000 0.000 0.235 73 R C 1.748 178.045 176.300 -0.006 0.000 1.127 73 R CA 1.458 57.548 56.100 -0.015 0.000 0.968 73 R CB -0.405 29.896 30.300 0.002 0.000 0.861 73 R HN 0.338 nan 8.270 nan 0.000 0.440 74 D N -0.184 120.218 120.400 0.005 0.000 2.309 74 D HA -0.056 4.584 4.640 0.000 0.000 0.212 74 D C 1.097 177.403 176.300 0.010 0.000 0.968 74 D CA 1.071 55.082 54.000 0.018 0.000 0.882 74 D CB 0.099 40.909 40.800 0.018 0.000 0.918 74 D HN 0.075 nan 8.370 nan 0.000 0.503 75 S N -0.370 115.319 115.700 -0.019 0.000 2.556 75 S HA 0.173 4.643 4.470 0.000 0.000 0.216 75 S C 1.976 176.516 174.600 -0.099 0.000 0.970 75 S CA -0.295 57.884 58.200 -0.036 0.000 0.912 75 S CB 0.520 63.698 63.200 -0.036 0.000 0.790 75 S HN 0.201 nan 8.310 nan 0.000 0.504 76 L N -0.184 120.947 121.223 -0.153 0.000 2.046 76 L HA 0.016 4.356 4.340 0.000 0.000 0.208 76 L C 0.814 177.312 176.870 -0.620 0.000 1.077 76 L CA 1.517 56.130 54.840 -0.379 0.000 0.747 76 L CB -0.240 41.585 42.059 -0.390 0.000 0.896 76 L HN 0.331 nan 8.230 nan 0.000 0.432 77 F N -0.614 119.336 119.950 0.001 0.000 2.850 77 F HA 0.247 4.774 4.527 0.000 0.000 0.306 77 F C 0.778 176.579 175.800 0.001 0.000 1.162 77 F CA -0.604 57.396 58.000 0.001 0.000 1.327 77 F CB -0.043 38.958 39.000 0.001 0.000 0.953 77 F HN 0.104 nan 8.300 nan 0.000 0.507 78 N N 0.000 118.739 118.700 0.065 0.000 0.000 78 N HA 0.000 4.740 4.740 0.000 0.000 0.000 78 N CA 0.000 53.080 53.050 0.050 0.000 0.000 78 N CB 0.000 38.521 38.487 0.057 0.000 0.000 78 N HN 0.000 nan 8.380 nan 0.000 0.000