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 2kpb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSVDPFYEML AARKKRISVK KKQEQP 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 V HA 0.000 4.153 4.120 0.056 0.000 0.244 1 V C 0.000 176.132 176.094 0.064 0.000 1.182 1 V CA 0.000 62.328 62.300 0.047 0.000 1.235 1 V CB 0.000 31.844 31.823 0.035 0.000 1.184 2 S N 0.822 116.555 115.700 0.056 0.000 2.496 2 S HA 0.112 4.631 4.470 0.082 0.000 0.224 2 S C 1.362 176.033 174.600 0.118 0.000 0.996 2 S CA 1.677 59.921 58.200 0.074 0.000 0.927 2 S CB 0.183 63.411 63.200 0.046 0.000 0.774 2 S HN 0.068 8.400 8.310 0.037 0.000 0.524 3 V N -3.599 116.374 119.914 0.099 0.000 2.951 3 V HA 0.019 4.224 4.120 0.141 0.000 0.255 3 V C 0.868 177.145 176.094 0.305 0.000 1.088 3 V CA 2.046 64.433 62.300 0.144 0.000 1.109 3 V CB -0.355 31.495 31.823 0.045 0.000 0.724 3 V HN -0.263 7.929 8.190 0.067 0.038 0.471 4 D N 1.023 121.576 120.400 0.254 0.000 2.092 4 D HA -0.074 4.908 4.640 0.571 0.000 0.193 4 D C 0.240 176.667 176.300 0.212 0.000 0.994 4 D CA 4.560 58.764 54.000 0.339 0.000 0.828 4 D CB -2.164 38.753 40.800 0.196 0.000 0.963 4 D HN 0.536 8.871 8.370 0.168 0.136 0.450 5 P HA -0.114 4.272 4.420 -0.057 0.000 0.219 5 P C 0.972 178.293 177.300 0.036 0.000 1.150 5 P CA 1.732 64.849 63.100 0.028 0.000 0.814 5 P CB -0.341 31.389 31.700 0.049 0.000 0.787 6 F N 0.481 120.448 119.950 0.027 0.000 2.026 6 F HA -0.383 4.152 4.527 0.013 0.000 0.296 6 F C 0.981 176.806 175.800 0.041 0.000 1.133 6 F CA 4.503 62.528 58.000 0.041 0.000 1.188 6 F CB 0.287 39.333 39.000 0.078 0.000 0.968 6 F HN -0.847 7.554 8.300 0.343 0.105 0.476 7 Y N -3.506 116.953 120.300 0.265 0.000 2.497 7 Y HA -0.334 4.308 4.550 0.153 0.000 0.292 7 Y C 0.940 176.869 175.900 0.047 0.000 1.137 7 Y CA 1.763 59.951 58.100 0.146 0.000 1.285 7 Y CB -0.443 38.099 38.460 0.135 0.000 0.991 7 Y HN -0.406 8.260 8.280 0.642 0.000 0.556 8 E N -1.284 118.466 120.200 -0.750 0.000 2.072 8 E HA -0.236 3.552 4.350 -0.937 0.000 0.190 8 E C 1.855 178.259 176.600 -0.327 0.000 0.982 8 E CA 1.924 57.902 56.400 -0.704 0.000 0.803 8 E CB 0.315 29.705 29.700 -0.517 0.000 0.755 8 E HN -0.717 7.228 8.360 -0.446 0.148 0.453 9 M N -3.785 115.669 119.600 -0.244 0.000 2.287 9 M HA -0.006 4.377 4.480 -0.161 0.000 0.266 9 M C 1.053 177.242 176.300 -0.185 0.000 1.079 9 M CA 2.212 57.396 55.300 -0.192 0.000 1.146 9 M CB 0.926 33.412 32.600 -0.190 0.000 1.374 9 M HN -0.176 7.870 8.290 -0.237 0.101 0.435 10 L N 0.336 121.430 121.223 -0.215 0.000 2.360 10 L HA 0.077 4.319 4.340 -0.163 0.000 0.276 10 L C 0.568 177.397 176.870 -0.069 0.000 1.121 10 L CA -0.509 54.233 54.840 -0.164 0.000 0.845 10 L CB -0.385 41.547 42.059 -0.211 0.000 1.143 10 L HN -0.089 7.992 8.230 -0.249 0.000 0.452 11 A N 7.105 129.896 122.820 -0.049 0.000 1.935 11 A HA -0.116 4.196 4.320 -0.014 0.000 0.214 11 A C 0.913 178.508 177.584 0.018 0.000 1.178 11 A CA 2.398 54.426 52.037 -0.015 0.000 0.640 11 A CB -0.273 18.715 19.000 -0.020 0.000 0.825 11 A HN 0.546 8.659 8.150 -0.062 0.000 0.447 12 A N -2.571 120.260 122.820 0.017 0.000 2.067 12 A HA -0.193 4.146 4.320 0.033 0.000 0.219 12 A C 1.178 178.804 177.584 0.070 0.000 1.158 12 A CA 1.893 53.953 52.037 0.037 0.000 0.661 12 A CB -0.597 18.421 19.000 0.031 0.000 0.801 12 A HN -0.256 7.892 8.150 -0.003 0.000 0.452 13 R N -3.008 117.550 120.500 0.097 0.000 2.093 13 R HA -0.124 4.309 4.340 0.155 0.000 0.224 13 R C -0.379 176.028 176.300 0.179 0.000 1.101 13 R CA 0.359 56.559 56.100 0.167 0.000 0.979 13 R CB -0.036 30.418 30.300 0.256 0.000 0.877 13 R HN 0.073 8.339 8.270 0.068 0.045 0.441 14 K N -0.309 120.201 120.400 0.183 0.000 2.253 14 K HA -0.195 4.312 4.320 0.312 0.000 0.273 14 K C -0.086 176.581 176.600 0.111 0.000 1.118 14 K CA 1.025 57.432 56.287 0.201 0.000 1.100 14 K CB -1.086 31.508 32.500 0.157 0.000 0.932 14 K HN -0.578 7.756 8.250 0.140 0.000 0.433 15 K N 3.124 123.574 120.400 0.084 0.000 2.035 15 K HA -0.194 4.154 4.320 0.045 0.000 0.213 15 K C 1.524 178.146 176.600 0.037 0.000 1.027 15 K CA 2.906 59.220 56.287 0.045 0.000 0.950 15 K CB 0.399 32.913 32.500 0.022 0.000 0.790 15 K HN -0.169 8.132 8.250 0.085 0.000 0.448 16 R N -2.069 118.445 120.500 0.023 0.000 2.200 16 R HA -0.044 4.308 4.340 0.020 0.000 0.208 16 R C 2.208 178.530 176.300 0.036 0.000 1.033 16 R CA 2.174 58.286 56.100 0.020 0.000 1.000 16 R CB -0.657 29.644 30.300 0.003 0.000 0.906 16 R HN 0.362 8.638 8.270 0.009 0.000 0.462 17 I N -3.172 117.435 120.570 0.061 0.000 2.353 17 I HA -0.149 4.067 4.170 0.077 0.000 0.248 17 I C 1.515 177.683 176.117 0.086 0.000 1.119 17 I CA 2.451 63.810 61.300 0.099 0.000 1.417 17 I CB -1.009 37.119 38.000 0.214 0.000 1.078 17 I HN -0.259 7.952 8.210 0.060 0.034 0.421 18 S N 1.474 117.223 115.700 0.080 0.000 2.351 18 S HA -0.282 4.220 4.470 0.053 0.000 0.220 18 S C 2.268 176.890 174.600 0.037 0.000 1.035 18 S CA 3.756 61.989 58.200 0.055 0.000 1.031 18 S CB -0.703 62.527 63.200 0.050 0.000 0.928 18 S HN -0.175 8.188 8.310 0.088 0.000 0.433 19 V N 1.958 121.891 119.914 0.032 0.000 2.407 19 V HA -0.417 3.715 4.120 0.020 0.000 0.248 19 V C 1.135 177.242 176.094 0.022 0.000 1.055 19 V CA 3.211 65.525 62.300 0.023 0.000 1.049 19 V CB -0.328 31.506 31.823 0.019 0.000 0.662 19 V HN -0.679 7.533 8.190 0.035 0.000 0.455 20 K N -1.197 119.220 120.400 0.027 0.000 2.097 20 K HA -0.300 4.032 4.320 0.020 0.000 0.206 20 K C 2.982 179.597 176.600 0.025 0.000 1.049 20 K CA 3.057 59.359 56.287 0.025 0.000 0.933 20 K CB -0.283 32.235 32.500 0.030 0.000 0.717 20 K HN -0.619 7.641 8.250 0.032 0.010 0.442 21 K N -1.394 119.024 120.400 0.030 0.000 2.057 21 K HA -0.244 4.090 4.320 0.024 0.000 0.207 21 K C 1.629 178.239 176.600 0.016 0.000 1.049 21 K CA 2.084 58.386 56.287 0.025 0.000 0.931 21 K CB -0.365 32.151 32.500 0.026 0.000 0.714 21 K HN -0.028 8.059 8.250 0.038 0.186 0.440 22 K N -4.286 116.123 120.400 0.015 0.000 2.280 22 K HA -0.180 4.145 4.320 0.008 0.000 0.202 22 K C 1.208 177.814 176.600 0.009 0.000 1.047 22 K CA 0.751 57.045 56.287 0.011 0.000 0.942 22 K CB -0.064 32.442 32.500 0.010 0.000 0.739 22 K HN -0.646 7.615 8.250 0.019 0.000 0.457 23 Q N -0.492 119.315 119.800 0.011 0.000 2.641 23 Q HA -0.014 4.331 4.340 0.008 0.000 0.225 23 Q C -0.721 175.285 176.000 0.009 0.000 1.309 23 Q CA -0.656 55.153 55.803 0.010 0.000 0.935 23 Q CB -1.755 26.990 28.738 0.011 0.000 1.557 23 Q HN -0.605 7.496 8.270 0.014 0.177 0.563 24 E N 3.940 124.144 120.200 0.007 0.000 2.217 24 E HA -0.113 4.241 4.350 0.006 0.000 0.279 24 E C -0.125 176.478 176.600 0.005 0.000 1.068 24 E CA 0.140 56.543 56.400 0.006 0.000 0.882 24 E CB 0.431 30.134 29.700 0.004 0.000 1.039 24 E HN -0.356 7.984 8.360 0.006 0.023 0.418 25 Q N 5.539 125.342 119.800 0.006 0.000 2.443 25 Q HA 0.106 4.449 4.340 0.005 0.000 0.232 25 Q C -0.230 175.773 176.000 0.004 0.000 1.026 25 Q CA -1.053 54.753 55.803 0.005 0.000 0.924 25 Q CB -0.021 28.720 28.738 0.006 0.000 1.256 25 Q HN 0.102 8.375 8.270 0.006 0.000 0.519 26 P HA 0.000 4.422 4.420 0.003 0.000 0.216 26 P CA 0.000 63.102 63.100 0.003 0.000 0.800 26 P CB 0.000 31.702 31.700 0.003 0.000 0.726