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 2kpa_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 4.141 4.120 0.035 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.836 31.823 0.022 0.000 1.184 2 S N 0.086 115.795 115.700 0.015 0.000 2.496 2 S HA -0.029 4.494 4.470 0.089 0.000 0.224 2 S C 0.418 175.059 174.600 0.068 0.000 0.996 2 S CA 1.763 59.994 58.200 0.053 0.000 0.927 2 S CB 0.219 63.431 63.200 0.021 0.000 0.774 2 S HN -0.045 8.263 8.310 -0.004 0.000 0.524 3 V N -0.304 119.575 119.914 -0.058 0.000 3.129 3 V HA -0.073 3.960 4.120 -0.146 0.000 0.259 3 V C 1.005 176.917 176.094 -0.303 0.000 1.116 3 V CA 0.629 62.803 62.300 -0.209 0.000 1.127 3 V CB -0.121 31.494 31.823 -0.347 0.000 0.742 3 V HN -0.247 7.866 8.190 -0.064 0.039 0.474 4 D N -0.357 119.995 120.400 -0.080 0.000 2.084 4 D HA -0.123 4.690 4.640 0.289 0.000 0.194 4 D C 0.462 176.841 176.300 0.131 0.000 0.990 4 D CA 4.455 58.520 54.000 0.107 0.000 0.826 4 D CB -1.416 39.464 40.800 0.133 0.000 0.971 4 D HN -0.537 7.673 8.370 -0.024 0.145 0.453 5 P HA -0.045 4.382 4.420 0.012 0.000 0.234 5 P C -0.849 176.406 177.300 -0.076 0.000 1.167 5 P CA 1.427 64.534 63.100 0.011 0.000 0.763 5 P CB -0.342 31.350 31.700 -0.014 0.000 0.835 6 F N -5.090 114.831 119.950 -0.050 0.000 2.704 6 F HA 0.107 4.622 4.527 -0.020 0.000 0.304 6 F C 0.880 176.671 175.800 -0.016 0.000 1.094 6 F CA 0.783 58.749 58.000 -0.056 0.000 1.275 6 F CB 1.035 39.969 39.000 -0.109 0.000 1.073 6 F HN -0.954 7.235 8.300 0.161 0.208 0.586 7 Y N 0.576 120.962 120.300 0.143 0.000 2.097 7 Y HA -0.529 4.080 4.550 0.098 0.000 0.282 7 Y C 1.743 177.675 175.900 0.053 0.000 1.152 7 Y CA 3.552 61.704 58.100 0.087 0.000 1.136 7 Y CB -0.319 38.175 38.460 0.056 0.000 0.975 7 Y HN -0.439 7.767 8.280 0.164 0.172 0.498 8 E N -2.285 118.036 120.200 0.202 0.000 2.267 8 E HA -0.377 4.027 4.350 0.090 0.000 0.197 8 E C 0.820 177.460 176.600 0.066 0.000 0.998 8 E CA 2.568 59.026 56.400 0.095 0.000 0.830 8 E CB -0.598 29.129 29.700 0.045 0.000 0.751 8 E HN 0.091 8.574 8.360 0.205 0.000 0.491 9 M N -2.761 116.879 119.600 0.067 0.000 2.155 9 M HA -0.100 4.391 4.480 0.018 0.000 0.258 9 M C 2.221 178.584 176.300 0.104 0.000 1.092 9 M CA 1.201 56.532 55.300 0.051 0.000 1.153 9 M CB -0.255 32.347 32.600 0.004 0.000 1.316 9 M HN -0.647 7.523 8.290 0.085 0.172 0.431 10 L N -2.622 118.697 121.223 0.160 0.000 2.046 10 L HA -0.329 4.081 4.340 0.117 0.000 0.208 10 L C 1.740 178.679 176.870 0.115 0.000 1.077 10 L CA 2.372 57.294 54.840 0.137 0.000 0.747 10 L CB -0.315 41.829 42.059 0.141 0.000 0.896 10 L HN 0.108 8.461 8.230 0.205 0.000 0.432 11 A N -2.504 120.399 122.820 0.140 0.000 1.825 11 A HA -0.131 4.244 4.320 0.093 0.000 0.214 11 A C -0.007 177.616 177.584 0.064 0.000 1.206 11 A CA 1.336 53.435 52.037 0.103 0.000 0.609 11 A CB 0.220 19.285 19.000 0.109 0.000 0.851 11 A HN -0.051 8.108 8.150 0.184 0.102 0.445 12 A N -1.470 121.385 122.820 0.058 0.000 2.451 12 A HA 0.008 4.345 4.320 0.028 0.000 0.266 12 A C 0.635 178.239 177.584 0.033 0.000 1.119 12 A CA -0.447 51.611 52.037 0.036 0.000 0.786 12 A CB 0.312 19.328 19.000 0.027 0.000 1.061 12 A HN -0.319 7.790 8.150 0.072 0.085 0.503 13 R N 5.027 125.543 120.500 0.026 0.000 2.323 13 R HA -0.177 4.181 4.340 0.029 0.000 0.198 13 R C 0.650 176.960 176.300 0.016 0.000 0.988 13 R CA 1.776 57.890 56.100 0.023 0.000 1.041 13 R CB -0.608 29.704 30.300 0.020 0.000 0.926 13 R HN 0.557 8.841 8.270 0.023 0.000 0.476 14 K N -0.714 119.694 120.400 0.013 0.000 2.360 14 K HA -0.258 4.066 4.320 0.006 0.000 0.201 14 K C 1.498 178.100 176.600 0.003 0.000 1.046 14 K CA 2.660 58.951 56.287 0.006 0.000 0.945 14 K CB -0.968 31.534 32.500 0.004 0.000 0.750 14 K HN -0.093 8.086 8.250 0.015 0.080 0.464 15 K N -0.031 120.371 120.400 0.005 0.000 1.978 15 K HA -0.401 3.911 4.320 -0.014 0.000 0.214 15 K C 1.648 178.248 176.600 0.001 0.000 1.049 15 K CA 3.228 59.514 56.287 -0.003 0.000 0.939 15 K CB -0.070 32.431 32.500 0.001 0.000 0.721 15 K HN -0.620 7.581 8.250 0.012 0.056 0.441 16 R N -3.843 116.663 120.500 0.010 0.000 2.193 16 R HA -0.209 4.138 4.340 0.011 0.000 0.229 16 R C 1.528 177.832 176.300 0.007 0.000 1.110 16 R CA 2.225 58.331 56.100 0.011 0.000 0.988 16 R CB -1.122 29.188 30.300 0.017 0.000 0.871 16 R HN -0.432 7.848 8.270 0.016 0.000 0.458 17 I N -2.039 118.534 120.570 0.005 0.000 2.480 17 I HA -0.105 4.067 4.170 0.004 0.000 0.251 17 I C 1.496 177.613 176.117 -0.000 0.000 1.124 17 I CA 2.004 63.306 61.300 0.003 0.000 1.444 17 I CB 0.417 38.419 38.000 0.003 0.000 1.098 17 I HN -0.805 7.247 8.210 0.006 0.161 0.428 18 S N -1.401 114.297 115.700 -0.003 0.000 2.603 18 S HA -0.098 4.369 4.470 -0.005 0.000 0.220 18 S C 0.470 175.066 174.600 -0.008 0.000 0.967 18 S CA 0.952 59.149 58.200 -0.007 0.000 0.920 18 S CB 0.314 63.507 63.200 -0.011 0.000 0.773 18 S HN -0.165 7.956 8.310 -0.003 0.187 0.529 19 V N 3.260 123.171 119.914 -0.005 0.000 2.788 19 V HA -0.153 3.963 4.120 -0.008 0.000 0.307 19 V C 1.030 177.122 176.094 -0.003 0.000 1.069 19 V CA 0.594 62.892 62.300 -0.004 0.000 1.173 19 V CB 1.176 32.999 31.823 0.001 0.000 0.925 19 V HN -0.718 7.271 8.190 -0.002 0.200 0.492 20 K N 8.451 128.849 120.400 -0.004 0.000 2.280 20 K HA -0.269 4.049 4.320 -0.004 0.000 0.202 20 K C 1.938 178.538 176.600 -0.001 0.000 1.047 20 K CA 2.539 58.824 56.287 -0.003 0.000 0.942 20 K CB -0.480 32.017 32.500 -0.004 0.000 0.739 20 K HN 0.455 8.702 8.250 -0.005 0.000 0.457 21 K N -0.954 119.446 120.400 0.001 0.000 2.057 21 K HA -0.255 4.290 4.320 0.002 -0.224 0.207 21 K C 2.959 179.560 176.600 0.002 0.000 1.049 21 K CA 3.510 59.798 56.287 0.002 0.000 0.931 21 K CB -0.328 32.174 32.500 0.004 0.000 0.714 21 K HN 0.056 8.258 8.250 0.001 0.048 0.440 22 K N -2.404 117.997 120.400 0.002 0.000 2.288 22 K HA -0.203 4.118 4.320 0.002 0.000 0.201 22 K C 1.379 177.979 176.600 0.001 0.000 1.048 22 K CA 1.841 58.129 56.287 0.001 0.000 0.956 22 K CB -0.271 32.230 32.500 0.002 0.000 0.746 22 K HN -0.640 7.611 8.250 0.001 0.000 0.461 23 Q N -3.709 116.091 119.800 -0.000 0.000 2.311 23 Q HA -0.062 4.277 4.340 -0.001 0.000 0.203 23 Q C 0.592 176.592 176.000 -0.000 0.000 0.954 23 Q CA 0.686 56.488 55.803 -0.001 0.000 0.885 23 Q CB 0.187 28.924 28.738 -0.002 0.000 0.963 23 Q HN -0.498 7.604 8.270 -0.000 0.168 0.471 24 E N -0.510 119.690 120.200 0.000 0.000 2.376 24 E HA -0.021 4.329 4.350 0.000 0.000 0.254 24 E C -0.986 175.614 176.600 0.001 0.000 1.213 24 E CA -0.140 56.261 56.400 0.000 0.000 0.945 24 E CB 0.597 30.298 29.700 0.001 0.000 1.057 24 E HN -0.742 7.463 8.360 0.000 0.155 0.479 25 Q N 0.841 120.641 119.800 0.001 0.000 2.288 25 Q HA 0.113 4.453 4.340 0.001 0.000 0.254 25 Q C -1.118 174.883 176.000 0.001 0.000 0.932 25 Q CA -1.418 54.386 55.803 0.001 0.000 0.902 25 Q CB 0.297 29.036 28.738 0.001 0.000 1.203 25 Q HN 0.096 8.366 8.270 0.001 0.000 0.415 26 P HA 0.000 4.421 4.420 0.002 0.000 0.216 26 P CA 0.000 63.101 63.100 0.001 0.000 0.800 26 P CB 0.000 31.701 31.700 0.001 0.000 0.726