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 1w5l_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKGYHIC NELARIKKLL GER 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 2.105 121.707 119.600 0.002 0.000 2.296 2 M HA 0.066 4.546 4.480 -0.000 0.000 0.265 2 M C 1.725 178.027 176.300 0.004 0.000 1.064 2 M CA 2.014 57.316 55.300 0.003 0.000 1.109 2 M CB -0.007 32.595 32.600 0.003 0.000 1.396 2 M HN 0.181 nan 8.290 nan 0.000 0.430 3 K N -0.608 119.794 120.400 0.003 0.000 2.103 3 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 3 K C 1.960 178.563 176.600 0.004 0.000 1.052 3 K CA 1.428 57.717 56.287 0.003 0.000 0.945 3 K CB -0.350 32.152 32.500 0.003 0.000 0.722 3 K HN 0.291 nan 8.250 nan 0.000 0.443 4 Q N 0.413 120.215 119.800 0.003 0.000 2.297 4 Q HA 0.159 4.499 4.340 -0.000 0.000 0.204 4 Q C 1.701 177.703 176.000 0.004 0.000 0.962 4 Q CA 1.056 56.861 55.803 0.003 0.000 0.879 4 Q CB -0.015 28.724 28.738 0.002 0.000 0.947 4 Q HN 0.475 nan 8.270 nan 0.000 0.462 5 I N -0.408 120.164 120.570 0.004 0.000 2.233 5 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 5 I C 1.911 178.033 176.117 0.007 0.000 1.093 5 I CA 0.889 62.192 61.300 0.005 0.000 1.380 5 I CB 0.003 38.006 38.000 0.005 0.000 1.067 5 I HN 0.113 nan 8.210 nan 0.000 0.413 6 E N 1.002 121.206 120.200 0.007 0.000 2.153 6 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 6 E C 1.592 178.198 176.600 0.011 0.000 0.988 6 E CA 1.283 57.689 56.400 0.009 0.000 0.811 6 E CB -0.125 29.580 29.700 0.008 0.000 0.746 6 E HN 0.345 nan 8.360 nan 0.000 0.466 7 D N -0.424 119.981 120.400 0.008 0.000 2.117 7 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 7 D C 1.725 178.032 176.300 0.010 0.000 0.982 7 D CA 1.028 55.033 54.000 0.008 0.000 0.828 7 D CB -0.051 40.753 40.800 0.005 0.000 0.967 7 D HN 0.024 nan 8.370 nan 0.000 0.464 8 K N -0.079 120.326 120.400 0.009 0.000 2.103 8 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 8 K C 2.112 178.720 176.600 0.014 0.000 1.052 8 K CA 0.335 56.628 56.287 0.010 0.000 0.945 8 K CB -0.115 32.389 32.500 0.007 0.000 0.722 8 K HN 0.060 nan 8.250 nan 0.000 0.443 9 L N 0.798 122.030 121.223 0.014 0.000 2.042 9 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 9 L C 2.140 179.027 176.870 0.028 0.000 1.076 9 L CA 1.169 56.020 54.840 0.018 0.000 0.749 9 L CB -0.302 41.767 42.059 0.017 0.000 0.893 9 L HN 0.191 nan 8.230 nan 0.000 0.432 10 E N -0.086 120.132 120.200 0.029 0.000 2.208 10 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 10 E C 2.061 178.688 176.600 0.044 0.000 0.988 10 E CA 0.806 57.231 56.400 0.041 0.000 0.828 10 E CB -0.008 29.710 29.700 0.031 0.000 0.763 10 E HN 0.530 nan 8.360 nan 0.000 0.478 11 E N 0.151 120.370 120.200 0.030 0.000 2.107 11 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 11 E C 2.163 178.784 176.600 0.034 0.000 0.982 11 E CA 0.508 56.924 56.400 0.027 0.000 0.809 11 E CB -0.008 29.701 29.700 0.015 0.000 0.756 11 E HN 0.231 nan 8.360 nan 0.000 0.459 12 I N 0.958 121.545 120.570 0.029 0.000 2.252 12 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 12 I C 2.453 178.590 176.117 0.033 0.000 1.102 12 I CA 0.783 62.098 61.300 0.024 0.000 1.385 12 I CB -0.134 37.873 38.000 0.012 0.000 1.064 12 I HN 0.141 nan 8.210 nan 0.000 0.414 13 L N 0.183 121.436 121.223 0.050 0.000 2.017 13 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 13 L C 2.777 179.751 176.870 0.174 0.000 1.073 13 L CA 1.641 56.525 54.840 0.074 0.000 0.745 13 L CB -0.278 41.856 42.059 0.125 0.000 0.894 13 L HN 0.273 nan 8.230 nan 0.000 0.432 14 S N -0.306 115.508 115.700 0.189 0.000 2.353 14 S HA -0.289 4.181 4.470 -0.000 0.000 0.222 14 S C 1.883 176.606 174.600 0.204 0.000 1.035 14 S CA 1.705 60.035 58.200 0.216 0.000 1.025 14 S CB -0.288 62.976 63.200 0.106 0.000 0.902 14 S HN 0.278 nan 8.310 nan 0.000 0.440 15 K N 0.989 121.465 120.400 0.126 0.000 2.147 15 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 15 K C 2.125 178.802 176.600 0.128 0.000 1.049 15 K CA 1.132 57.494 56.287 0.126 0.000 0.936 15 K CB -0.552 31.989 32.500 0.068 0.000 0.722 15 K HN 0.397 nan 8.250 nan 0.000 0.446 16 G N -0.798 108.039 108.800 0.060 0.000 2.403 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 16 G C 1.070 175.940 174.900 -0.050 0.000 1.154 16 G CA 0.576 45.660 45.100 -0.028 0.000 0.784 16 G HN 0.241 nan 8.290 nan 0.000 0.538 17 Y N 0.076 120.403 120.300 0.046 0.000 2.145 17 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 17 Y C 2.682 178.614 175.900 0.053 0.000 1.145 17 Y CA 1.550 59.675 58.100 0.041 0.000 1.148 17 Y CB -0.736 37.750 38.460 0.043 0.000 0.981 17 Y HN 0.398 nan 8.280 nan 0.000 0.507 18 H N -0.250 118.914 119.070 0.156 0.000 2.352 18 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 18 H C 2.072 177.432 175.328 0.054 0.000 1.097 18 H CA 2.209 58.308 56.048 0.085 0.000 1.311 18 H CB -0.475 29.323 29.762 0.060 0.000 1.377 18 H HN 0.296 nan 8.280 nan 0.000 0.504 19 I N -0.355 120.229 120.570 0.022 0.000 2.226 19 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 19 I C 2.824 178.891 176.117 -0.083 0.000 1.100 19 I CA 1.327 62.596 61.300 -0.052 0.000 1.374 19 I CB -0.303 37.702 38.000 0.009 0.000 1.057 19 I HN 0.582 nan 8.210 nan 0.000 0.413 20 C N 0.408 119.682 119.300 -0.044 0.000 2.468 20 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 20 C C 2.265 177.236 174.990 -0.033 0.000 1.400 20 C CA 0.558 59.553 59.018 -0.038 0.000 1.770 20 C CB -1.730 25.986 27.740 -0.041 0.000 1.905 20 C HN 0.467 nan 8.230 nan 0.000 0.519 21 N N 0.876 119.552 118.700 -0.039 0.000 2.188 21 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 21 N C 1.806 177.249 175.510 -0.111 0.000 1.018 21 N CA 1.589 54.605 53.050 -0.056 0.000 0.858 21 N CB -0.186 38.275 38.487 -0.044 0.000 0.989 21 N HN 0.679 nan 8.380 nan 0.000 0.426 22 E N 0.789 120.870 120.200 -0.197 0.000 2.072 22 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 22 E C 1.866 178.414 176.600 -0.087 0.000 0.985 22 E CA 0.670 56.968 56.400 -0.170 0.000 0.801 22 E CB 0.016 29.583 29.700 -0.221 0.000 0.750 22 E HN 0.330 nan 8.360 nan 0.000 0.452 23 L N 0.379 121.559 121.223 -0.071 0.000 2.201 23 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 23 L C 2.421 179.273 176.870 -0.032 0.000 1.105 23 L CA 0.782 55.597 54.840 -0.042 0.000 0.775 23 L CB -0.266 41.772 42.059 -0.036 0.000 0.913 23 L HN 0.139 nan 8.230 nan 0.000 0.440 24 A N -0.194 122.607 122.820 -0.032 0.000 1.929 24 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 24 A C 2.444 180.017 177.584 -0.019 0.000 1.176 24 A CA 1.124 53.150 52.037 -0.020 0.000 0.628 24 A CB -0.423 18.569 19.000 -0.013 0.000 0.816 24 A HN 0.283 nan 8.150 nan 0.000 0.444 25 R N -0.279 120.205 120.500 -0.026 0.000 2.081 25 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 25 R C 1.881 178.171 176.300 -0.017 0.000 1.131 25 R CA 1.599 57.687 56.100 -0.020 0.000 0.960 25 R CB -0.350 29.936 30.300 -0.025 0.000 0.856 25 R HN 0.560 nan 8.270 nan 0.000 0.436 26 I N 0.799 121.357 120.570 -0.021 0.000 2.252 26 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 26 I C 2.609 178.718 176.117 -0.012 0.000 1.102 26 I CA 1.228 62.518 61.300 -0.016 0.000 1.385 26 I CB -0.257 37.732 38.000 -0.018 0.000 1.064 26 I HN 0.203 nan 8.210 nan 0.000 0.414 27 K N 1.389 121.781 120.400 -0.013 0.000 2.147 27 K HA -0.238 4.082 4.320 -0.000 0.000 0.205 27 K C 2.189 178.785 176.600 -0.007 0.000 1.049 27 K CA 1.418 57.700 56.287 -0.009 0.000 0.936 27 K CB 0.017 32.512 32.500 -0.010 0.000 0.722 27 K HN 0.169 nan 8.250 nan 0.000 0.446 28 K N 0.752 121.148 120.400 -0.007 0.000 2.001 28 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 28 K C 2.129 178.726 176.600 -0.004 0.000 1.048 28 K CA 1.198 57.482 56.287 -0.005 0.000 0.932 28 K CB -0.078 32.419 32.500 -0.005 0.000 0.715 28 K HN 0.144 nan 8.250 nan 0.000 0.437 29 L N 1.043 122.263 121.223 -0.005 0.000 2.275 29 L HA -0.140 4.199 4.340 -0.000 0.000 0.215 29 L C 2.071 178.939 176.870 -0.003 0.000 1.119 29 L CA 0.668 55.505 54.840 -0.004 0.000 0.790 29 L CB -0.160 41.896 42.059 -0.004 0.000 0.919 29 L HN 0.229 nan 8.230 nan 0.000 0.443 30 L N -1.252 119.968 121.223 -0.004 0.000 2.416 30 L HA 0.093 4.433 4.340 -0.000 0.000 0.216 30 L C 2.461 179.330 176.870 -0.003 0.000 1.098 30 L CA 0.603 55.441 54.840 -0.004 0.000 0.840 30 L CB -0.567 41.489 42.059 -0.004 0.000 0.981 30 L HN 0.201 nan 8.230 nan 0.000 0.462 31 G N 0.382 109.180 108.800 -0.003 0.000 2.511 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 31 G C 1.348 176.247 174.900 -0.002 0.000 1.133 31 G CA 0.510 45.609 45.100 -0.003 0.000 0.792 31 G HN 0.586 nan 8.290 nan 0.000 0.539 32 E N 0.095 120.294 120.200 -0.002 0.000 2.442 32 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 32 E C 1.373 177.972 176.600 -0.001 0.000 1.030 32 E CA -0.582 55.817 56.400 -0.001 0.000 0.869 32 E CB 0.076 29.775 29.700 -0.001 0.000 0.857 32 E HN 0.213 nan 8.360 nan 0.000 0.505 33 R N 0.000 120.499 120.500 -0.001 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 33 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535