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 2axt_1_i DATA FIRST_RESID 5001 DATA SEQUENCE METLKITVYI VVTFFVLLFV FGFLSGDPAR NPKRK 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.270 176.300 -0.050 0.000 1.140 5001 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 5001 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 5002 E N -0.836 119.335 120.200 -0.048 0.000 2.201 5002 E HA 0.099 4.443 4.350 -0.009 0.000 0.193 5002 E C 1.134 177.692 176.600 -0.070 0.000 0.957 5002 E CA 1.717 58.079 56.400 -0.063 0.000 0.858 5002 E CB 0.138 29.811 29.700 -0.046 0.000 0.816 5002 E HN 0.439 nan 8.360 nan 0.000 0.475 5003 T N 1.570 116.095 114.554 -0.048 0.000 2.803 5003 T HA -0.159 4.185 4.350 -0.009 0.000 0.269 5003 T C 1.668 176.338 174.700 -0.049 0.000 1.052 5003 T CA 1.223 63.299 62.100 -0.041 0.000 1.136 5003 T CB -0.240 68.612 68.868 -0.027 0.000 0.864 5003 T HN 0.126 nan 8.240 nan 0.000 0.467 5004 L N 1.108 122.299 121.223 -0.053 0.000 2.156 5004 L HA 0.147 4.481 4.340 -0.009 0.000 0.208 5004 L C 2.268 179.083 176.870 -0.092 0.000 1.095 5004 L CA 1.658 56.466 54.840 -0.053 0.000 0.770 5004 L CB -0.473 41.560 42.059 -0.043 0.000 0.914 5004 L HN 0.071 nan 8.230 nan 0.000 0.439 5005 K N -0.292 120.021 120.400 -0.145 0.000 2.031 5005 K HA -0.132 4.183 4.320 -0.009 0.000 0.205 5005 K C 2.097 178.485 176.600 -0.353 0.000 1.049 5005 K CA 1.646 57.759 56.287 -0.290 0.000 0.939 5005 K CB -0.191 32.116 32.500 -0.322 0.000 0.717 5005 K HN 0.368 nan 8.250 nan 0.000 0.438 5006 I N 1.012 121.459 120.570 -0.206 0.000 2.069 5006 I HA -0.343 3.822 4.170 -0.009 0.000 0.237 5006 I C 2.229 178.331 176.117 -0.025 0.000 1.053 5006 I CA 1.818 63.054 61.300 -0.107 0.000 1.311 5006 I CB -0.651 37.323 38.000 -0.045 0.000 1.030 5006 I HN 0.302 nan 8.210 nan 0.000 0.398 5007 T N 0.752 115.297 114.554 -0.016 0.000 2.564 5007 T HA -0.251 4.094 4.350 -0.009 0.000 0.264 5007 T C 1.918 176.659 174.700 0.068 0.000 1.100 5007 T CA 2.200 64.315 62.100 0.025 0.000 1.171 5007 T CB -0.662 68.213 68.868 0.011 0.000 0.863 5007 T HN 0.125 nan 8.240 nan 0.000 0.430 5008 V N 0.175 120.117 119.914 0.047 0.000 2.278 5008 V HA -0.258 3.857 4.120 -0.009 0.000 0.251 5008 V C 2.072 178.318 176.094 0.253 0.000 1.062 5008 V CA 1.869 64.235 62.300 0.111 0.000 1.038 5008 V CB -0.915 30.952 31.823 0.073 0.000 0.646 5008 V HN 0.635 nan 8.190 nan 0.000 0.447 5009 Y N -0.877 119.453 120.300 0.049 0.000 2.181 5009 Y HA -0.225 4.319 4.550 -0.010 0.000 0.288 5009 Y C 2.600 178.555 175.900 0.091 0.000 1.146 5009 Y CA 0.916 59.052 58.100 0.060 0.000 1.164 5009 Y CB -0.087 38.400 38.460 0.045 0.000 0.982 5009 Y HN 0.204 nan 8.280 nan 0.000 0.515 5010 I N -0.468 120.255 120.570 0.256 0.000 2.127 5010 I HA -0.288 3.877 4.170 -0.009 0.000 0.241 5010 I C 2.348 178.611 176.117 0.243 0.000 1.075 5010 I CA 1.265 62.682 61.300 0.195 0.000 1.334 5010 I CB -1.506 36.569 38.000 0.125 0.000 1.040 5010 I HN 0.078 nan 8.210 nan 0.000 0.405 5011 V N 0.745 120.806 119.914 0.246 0.000 2.287 5011 V HA -0.249 3.865 4.120 -0.009 0.000 0.248 5011 V C 2.715 179.089 176.094 0.467 0.000 1.053 5011 V CA 1.557 64.070 62.300 0.354 0.000 1.027 5011 V CB -0.685 31.284 31.823 0.243 0.000 0.646 5011 V HN 0.215 nan 8.190 nan 0.000 0.447 5012 V N -0.200 119.886 119.914 0.286 0.000 2.427 5012 V HA -0.241 3.874 4.120 -0.009 0.000 0.248 5012 V C 2.519 178.757 176.094 0.241 0.000 1.051 5012 V CA 2.473 64.900 62.300 0.212 0.000 1.048 5012 V CB -0.928 30.959 31.823 0.108 0.000 0.666 5012 V HN 0.632 nan 8.190 nan 0.000 0.456 5013 T N 0.204 114.895 114.554 0.228 0.000 2.777 5013 T HA -0.148 4.196 4.350 -0.009 0.000 0.266 5013 T C 1.675 176.518 174.700 0.238 0.000 1.040 5013 T CA 1.643 63.850 62.100 0.178 0.000 1.141 5013 T CB -0.374 68.582 68.868 0.146 0.000 0.868 5013 T HN 0.459 nan 8.240 nan 0.000 0.444 5014 F N 1.833 121.873 119.950 0.150 0.000 2.065 5014 F HA -0.142 4.380 4.527 -0.008 0.000 0.298 5014 F C 1.630 177.440 175.800 0.017 0.000 1.112 5014 F CA 1.184 59.216 58.000 0.052 0.000 1.212 5014 F CB -0.757 38.227 39.000 -0.026 0.000 0.975 5014 F HN 0.121 nan 8.300 nan 0.000 0.476 5015 F N -0.064 119.823 119.950 -0.105 0.000 2.146 5015 F HA -0.116 4.409 4.527 -0.003 0.000 0.298 5015 F C 2.420 178.153 175.800 -0.112 0.000 1.096 5015 F CA 1.371 59.235 58.000 -0.227 0.000 1.275 5015 F CB -1.328 37.638 39.000 -0.058 0.000 1.008 5015 F HN -0.197 nan 8.300 nan 0.000 0.480 5016 V N 0.447 120.447 119.914 0.143 0.000 2.392 5016 V HA -0.289 3.826 4.120 -0.009 0.000 0.249 5016 V C 2.352 178.479 176.094 0.054 0.000 1.059 5016 V CA 1.493 63.840 62.300 0.077 0.000 1.051 5016 V CB -0.754 31.089 31.823 0.034 0.000 0.658 5016 V HN 0.311 nan 8.190 nan 0.000 0.455 5017 L N -0.830 120.395 121.223 0.003 0.000 1.961 5017 L HA -0.182 4.153 4.340 -0.009 0.000 0.210 5017 L C 2.489 179.353 176.870 -0.009 0.000 1.072 5017 L CA 1.693 56.511 54.840 -0.035 0.000 0.749 5017 L CB -0.765 41.361 42.059 0.111 0.000 0.889 5017 L HN 0.250 nan 8.230 nan 0.000 0.432 5018 L N -0.851 120.322 121.223 -0.084 0.000 2.054 5018 L HA -0.336 3.998 4.340 -0.009 0.000 0.220 5018 L C 2.653 179.514 176.870 -0.016 0.000 1.081 5018 L CA 1.802 56.582 54.840 -0.099 0.000 0.780 5018 L CB -0.812 41.029 42.059 -0.364 0.000 0.893 5018 L HN 0.232 nan 8.230 nan 0.000 0.438 5019 F N 0.584 120.462 119.950 -0.121 0.000 2.069 5019 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 5019 F C 2.335 178.101 175.800 -0.057 0.000 1.113 5019 F CA 1.992 59.936 58.000 -0.094 0.000 1.214 5019 F CB -0.397 38.596 39.000 -0.013 0.000 0.978 5019 F HN -0.229 nan 8.300 nan 0.000 0.474 5020 V N 0.144 120.055 119.914 -0.005 0.000 2.287 5020 V HA -0.323 3.792 4.120 -0.009 0.000 0.248 5020 V C 2.295 178.245 176.094 -0.240 0.000 1.053 5020 V CA 2.110 64.306 62.300 -0.173 0.000 1.027 5020 V CB -1.172 30.496 31.823 -0.258 0.000 0.646 5020 V HN 0.274 nan 8.190 nan 0.000 0.447 5021 F N 1.772 121.678 119.950 -0.073 0.000 2.051 5021 F HA 0.002 4.524 4.527 -0.007 0.000 0.296 5021 F C 2.620 178.333 175.800 -0.144 0.000 1.122 5021 F CA 1.408 59.358 58.000 -0.085 0.000 1.201 5021 F CB -1.651 37.304 39.000 -0.076 0.000 0.978 5021 F HN 0.191 nan 8.300 nan 0.000 0.472 5022 G N -0.674 108.104 108.800 -0.036 0.000 2.545 5022 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.222 5022 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.222 5022 G C 1.594 176.305 174.900 -0.315 0.000 1.126 5022 G CA 1.182 46.144 45.100 -0.231 0.000 0.754 5022 G HN 0.270 nan 8.290 nan 0.000 0.583 5023 F N 0.011 119.827 119.950 -0.223 0.000 2.270 5023 F HA 0.311 4.829 4.527 -0.014 0.000 0.295 5023 F C 2.581 178.313 175.800 -0.114 0.000 1.087 5023 F CA 0.006 57.877 58.000 -0.214 0.000 1.365 5023 F CB -0.362 38.427 39.000 -0.352 0.000 1.056 5023 F HN 0.012 nan 8.300 nan 0.000 0.506 5024 L N -0.772 120.512 121.223 0.102 0.000 2.131 5024 L HA -0.191 4.144 4.340 -0.009 0.000 0.210 5024 L C 1.705 178.621 176.870 0.077 0.000 1.092 5024 L CA 0.900 55.794 54.840 0.090 0.000 0.759 5024 L CB -0.721 41.413 42.059 0.125 0.000 0.903 5024 L HN -0.055 nan 8.230 nan 0.000 0.435 5025 S N 0.752 116.488 115.700 0.060 0.000 3.077 5025 S HA 0.070 4.534 4.470 -0.009 0.000 0.244 5025 S C 1.076 175.689 174.600 0.021 0.000 1.013 5025 S CA 0.596 58.812 58.200 0.026 0.000 1.121 5025 S CB -1.070 62.124 63.200 -0.009 0.000 0.847 5025 S HN 0.640 nan 8.310 nan 0.000 0.514 5026 G N 1.753 110.576 108.800 0.038 0.000 2.381 5026 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.281 5026 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.281 5026 G C 0.203 175.128 174.900 0.042 0.000 0.984 5026 G CA 0.085 45.206 45.100 0.035 0.000 1.339 5026 G HN 0.429 nan 8.290 nan 0.000 0.485 5027 D N 0.709 121.156 120.400 0.078 0.000 2.137 5027 D HA 0.026 4.660 4.640 -0.009 0.000 0.202 5027 D C 0.551 176.892 176.300 0.067 0.000 0.970 5027 D CA 0.877 54.937 54.000 0.100 0.000 0.837 5027 D CB -0.359 40.592 40.800 0.252 0.000 0.981 5027 D HN 0.407 nan 8.370 nan 0.000 0.475 5028 P HA -0.237 nan 4.420 nan 0.000 0.220 5028 P C 1.101 178.415 177.300 0.024 0.000 1.155 5028 P CA 2.210 65.327 63.100 0.028 0.000 0.880 5028 P CB -0.108 31.601 31.700 0.015 0.000 0.790 5029 A N 0.117 122.950 122.820 0.022 0.000 1.903 5029 A HA -0.215 4.100 4.320 -0.009 0.000 0.219 5029 A C 1.168 178.761 177.584 0.015 0.000 1.191 5029 A CA 1.275 53.321 52.037 0.015 0.000 0.638 5029 A CB -1.076 17.931 19.000 0.012 0.000 0.823 5029 A HN 0.166 nan 8.150 nan 0.000 0.451 5030 R N 1.852 122.364 120.500 0.020 0.000 2.435 5030 R HA 0.161 4.496 4.340 -0.009 0.000 0.325 5030 R C -0.720 175.592 176.300 0.020 0.000 1.149 5030 R CA 0.411 56.521 56.100 0.017 0.000 0.995 5030 R CB -0.931 29.379 30.300 0.017 0.000 1.008 5030 R HN 0.819 nan 8.270 nan 0.000 0.470 5031 N N 1.702 120.410 118.700 0.015 0.000 4.046 5031 N HA 0.051 4.785 4.740 -0.009 0.000 0.217 5031 N C -2.732 172.784 175.510 0.010 0.000 1.317 5031 N CA -1.150 51.909 53.050 0.014 0.000 0.871 5031 N CB 0.571 39.068 38.487 0.016 0.000 1.461 5031 N HN -0.082 nan 8.380 nan 0.000 0.489 5032 P HA -0.142 nan 4.420 nan 0.000 0.216 5032 P C -0.606 176.698 177.300 0.006 0.000 1.151 5032 P CA 2.003 65.107 63.100 0.007 0.000 0.953 5032 P CB 0.099 31.804 31.700 0.007 0.000 0.789 5033 K N -1.365 119.039 120.400 0.006 0.000 2.690 5033 K HA 0.142 4.456 4.320 -0.009 0.000 0.264 5033 K C -0.424 176.179 176.600 0.005 0.000 1.040 5033 K CA -0.540 55.750 56.287 0.005 0.000 0.946 5033 K CB 1.531 34.033 32.500 0.004 0.000 1.268 5033 K HN -0.018 nan 8.250 nan 0.000 0.473 5034 R N 3.452 123.955 120.500 0.005 0.000 5.015 5034 R HA 0.034 4.368 4.340 -0.009 0.000 0.181 5034 R C 0.069 176.371 176.300 0.003 0.000 2.160 5034 R CA 0.012 56.115 56.100 0.005 0.000 1.752 5034 R CB -0.788 29.515 30.300 0.005 0.000 1.324 5034 R HN 0.566 nan 8.270 nan 0.000 0.820 5035 K N 0.000 120.402 120.400 0.003 0.000 0.000 5035 K HA 0.000 4.315 4.320 -0.009 0.000 0.000 5035 K CA 0.000 56.288 56.287 0.002 0.000 0.000 5035 K CB 0.000 32.501 32.500 0.001 0.000 0.000 5035 K HN 0.000 nan 8.250 nan 0.000 0.000