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 2kvg_1_A DATA FIRST_RESID 56 DATA SEQUENCE AAPYRCPLCR AGCPSLASMQ AHMRGHS 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 56 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 56 A C 0.000 177.583 177.584 -0.002 0.000 1.274 56 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 56 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 57 A N 0.106 122.928 122.820 0.004 0.000 2.406 57 A HA 0.323 4.655 4.320 0.019 0.000 0.243 57 A C -0.440 177.159 177.584 0.025 0.000 1.082 57 A CA -0.960 51.089 52.037 0.019 0.000 0.786 57 A CB -0.674 18.341 19.000 0.026 0.000 1.029 57 A HN 0.014 8.165 8.150 0.002 0.000 0.495 58 P HA -0.238 4.217 4.420 0.057 0.000 0.212 58 P C -0.593 176.768 177.300 0.101 0.000 1.174 58 P CA 2.053 65.208 63.100 0.091 0.000 0.934 58 P CB 0.341 32.122 31.700 0.135 0.000 0.791 59 Y N -1.431 118.870 120.300 0.002 0.000 2.960 59 Y HA 0.087 4.644 4.550 0.011 0.000 0.343 59 Y C -1.522 174.378 175.900 0.000 0.000 1.106 59 Y CA -1.042 57.062 58.100 0.006 0.000 1.221 59 Y CB -0.358 38.107 38.460 0.008 0.000 1.232 59 Y HN -0.623 7.801 8.280 0.240 0.000 0.577 60 R N 4.489 124.992 120.500 0.005 0.000 2.408 60 R HA 0.135 4.633 4.340 0.036 -0.136 0.308 60 R C -0.684 175.620 176.300 0.006 0.000 1.210 60 R CA -1.436 54.671 56.100 0.012 0.000 1.115 60 R CB -1.544 28.750 30.300 -0.010 0.000 1.127 60 R HN -0.062 8.164 8.270 -0.073 0.000 0.523 61 C N 8.524 127.851 119.300 0.045 0.000 2.349 61 C HA 0.417 4.909 4.460 0.053 0.000 0.348 61 C C -0.737 174.281 174.990 0.048 0.000 1.223 61 C CA -3.380 55.677 59.018 0.065 0.000 1.746 61 C CB 0.630 28.441 27.740 0.120 0.000 2.360 61 C HN 0.282 8.547 8.230 0.060 0.000 0.533 62 P HA -0.067 4.366 4.420 0.021 0.000 0.219 62 P C -0.170 177.159 177.300 0.048 0.000 1.154 62 P CA 1.344 64.460 63.100 0.028 0.000 0.826 62 P CB 0.171 31.876 31.700 0.008 0.000 0.795 63 L N -2.535 118.723 121.223 0.058 0.000 2.123 63 L HA -0.326 4.008 4.340 -0.008 0.000 0.217 63 L C 0.487 177.445 176.870 0.147 0.000 1.081 63 L CA 1.865 56.732 54.840 0.044 0.000 0.772 63 L CB 0.069 42.069 42.059 -0.099 0.000 0.890 63 L HN -0.019 8.242 8.230 0.052 0.000 0.437 64 C N -8.466 110.940 119.300 0.177 0.000 3.449 64 C HA 0.163 4.710 4.460 0.145 0.000 0.404 64 C C -0.583 174.433 174.990 0.042 0.000 1.383 64 C CA -1.433 57.663 59.018 0.129 0.000 1.936 64 C CB 1.740 29.537 27.740 0.094 0.000 2.738 64 C HN -0.298 8.003 8.230 0.161 0.026 0.663 65 R N 0.571 121.087 120.500 0.026 0.000 2.382 65 R HA -0.310 4.036 4.340 0.010 0.000 0.344 65 R C -2.030 174.262 176.300 -0.013 0.000 1.012 65 R CA 0.509 56.614 56.100 0.007 0.000 0.652 65 R CB -1.473 28.834 30.300 0.011 0.000 2.004 65 R HN -0.239 7.963 8.270 0.042 0.093 0.454 66 A N 2.248 125.057 122.820 -0.018 0.000 2.581 66 A HA 0.152 4.460 4.320 -0.019 0.000 0.294 66 A C -2.786 174.792 177.584 -0.009 0.000 1.035 66 A CA -0.043 51.977 52.037 -0.029 0.000 0.684 66 A CB 3.206 22.163 19.000 -0.071 0.000 1.282 66 A HN -0.037 8.108 8.150 -0.007 0.000 0.417 67 G N -1.010 107.791 108.800 0.002 0.000 2.643 67 G HA2 0.590 4.838 3.960 0.056 0.000 0.305 67 G HA3 0.590 4.569 3.960 0.030 0.000 0.305 67 G C -2.004 172.916 174.900 0.033 0.000 1.387 67 G CA -0.801 44.319 45.100 0.032 0.000 0.982 67 G HN 0.140 8.427 8.290 -0.005 0.000 0.501 68 C N 4.023 123.361 119.300 0.064 0.000 2.609 68 C HA 0.504 4.975 4.460 0.017 0.000 0.313 68 C C -1.399 173.622 174.990 0.052 0.000 1.175 68 C CA -4.150 54.887 59.018 0.032 0.000 1.434 68 C CB 2.885 30.622 27.740 -0.005 0.000 2.005 68 C HN -0.027 8.275 8.230 0.120 0.000 0.471 69 P HA -0.067 4.394 4.420 0.068 0.000 0.233 69 P C -0.937 176.359 177.300 -0.008 0.000 1.167 69 P CA 0.575 63.695 63.100 0.032 0.000 0.770 69 P CB 0.278 31.989 31.700 0.019 0.000 0.837 70 S N -0.579 115.091 115.700 -0.051 0.000 2.489 70 S HA 0.160 4.581 4.470 -0.083 0.000 0.291 70 S C 0.450 174.913 174.600 -0.229 0.000 1.151 70 S CA -1.920 56.219 58.200 -0.101 0.000 1.082 70 S CB 1.458 64.614 63.200 -0.074 0.000 1.019 70 S HN -0.453 7.773 8.310 -0.040 0.060 0.492 71 L N 7.779 128.826 121.223 -0.294 0.000 2.127 71 L HA 0.009 3.781 4.340 -0.948 0.000 0.203 71 L C 0.926 177.617 176.870 -0.298 0.000 1.080 71 L CA 2.225 56.750 54.840 -0.524 0.000 0.768 71 L CB 0.091 41.893 42.059 -0.429 0.000 0.924 71 L HN 0.781 8.894 8.230 -0.195 0.000 0.444 72 A N -2.027 120.691 122.820 -0.170 0.000 1.986 72 A HA -0.384 3.882 4.320 -0.090 0.000 0.220 72 A C 1.892 179.424 177.584 -0.087 0.000 1.171 72 A CA 3.328 55.304 52.037 -0.101 0.000 0.640 72 A CB -1.339 17.620 19.000 -0.067 0.000 0.811 72 A HN 0.496 8.556 8.150 -0.149 0.000 0.451 73 S N -1.468 114.174 115.700 -0.097 0.000 2.338 73 S HA -0.230 4.215 4.470 -0.041 0.000 0.218 73 S C 2.036 176.607 174.600 -0.048 0.000 1.032 73 S CA 3.041 61.204 58.200 -0.062 0.000 0.999 73 S CB -0.463 62.700 63.200 -0.061 0.000 0.905 73 S HN -0.457 7.765 8.310 -0.118 0.018 0.439 74 M N 1.865 121.410 119.600 -0.092 0.000 2.117 74 M HA -0.360 4.130 4.480 0.017 0.000 0.262 74 M C 2.051 178.383 176.300 0.054 0.000 1.065 74 M CA 3.627 58.916 55.300 -0.018 0.000 1.114 74 M CB -0.440 32.127 32.600 -0.055 0.000 1.361 74 M HN -0.791 7.402 8.290 -0.161 0.000 0.408 75 Q N -0.532 119.247 119.800 -0.035 0.000 2.096 75 Q HA -0.320 4.053 4.340 0.055 0.000 0.204 75 Q C 2.065 178.072 176.000 0.012 0.000 0.982 75 Q CA 3.228 59.034 55.803 0.005 0.000 0.850 75 Q CB -0.211 28.505 28.738 -0.037 0.000 0.901 75 Q HN 0.523 8.603 8.270 -0.132 0.111 0.422 76 A N -3.379 119.442 122.820 0.001 0.000 1.972 76 A HA -0.238 4.072 4.320 -0.017 0.000 0.219 76 A C 0.914 178.497 177.584 -0.002 0.000 1.169 76 A CA 2.506 54.541 52.037 -0.004 0.000 0.635 76 A CB -0.631 18.366 19.000 -0.005 0.000 0.810 76 A HN -0.403 7.647 8.150 -0.014 0.091 0.446 77 H N -1.757 117.269 119.070 -0.075 0.000 2.470 77 H HA -0.062 4.421 4.556 -0.121 0.000 0.289 77 H C 2.420 177.647 175.328 -0.167 0.000 1.033 77 H CA 2.489 58.459 56.048 -0.130 0.000 1.331 77 H CB 0.223 29.896 29.762 -0.149 0.000 1.414 77 H HN -0.615 7.602 8.280 0.132 0.141 0.545 78 M N 0.346 119.803 119.600 -0.239 0.000 2.279 78 M HA -0.278 4.031 4.480 -0.285 0.000 0.264 78 M C 2.023 178.222 176.300 -0.168 0.000 1.062 78 M CA 3.266 58.455 55.300 -0.185 0.000 1.099 78 M CB -0.861 31.778 32.600 0.066 0.000 1.394 78 M HN -0.167 8.004 8.290 0.024 0.133 0.426 79 R N -2.470 117.946 120.500 -0.139 0.000 2.237 79 R HA -0.198 4.112 4.340 -0.050 0.000 0.219 79 R C 1.033 177.264 176.300 -0.115 0.000 1.080 79 R CA 1.811 57.858 56.100 -0.087 0.000 0.995 79 R CB -0.049 30.215 30.300 -0.059 0.000 0.875 79 R HN -0.652 7.518 8.270 -0.123 0.027 0.462 80 G N -4.214 104.452 108.800 -0.224 0.000 2.796 80 G HA2 0.044 3.943 3.960 -0.102 0.000 0.210 80 G HA3 0.044 3.876 3.960 -0.214 0.000 0.210 80 G C -0.371 174.429 174.900 -0.165 0.000 1.146 80 G CA -0.334 44.653 45.100 -0.188 0.000 0.779 80 G HN -0.351 7.549 8.290 -0.348 0.182 0.535 81 H N 2.943 121.846 119.070 -0.279 0.000 3.901 81 H HA -0.021 4.450 4.556 -0.143 0.000 0.233 81 H C -0.153 175.125 175.328 -0.083 0.000 1.479 81 H CA -0.936 55.004 56.048 -0.180 0.000 1.555 81 H CB -1.553 28.104 29.762 -0.176 0.000 1.802 81 H HN -0.742 7.157 8.280 -0.356 0.168 0.666 82 S N 0.000 115.748 115.700 0.080 0.000 2.498 82 S HA 0.000 4.484 4.470 0.023 0.000 0.327 82 S CA 0.000 58.222 58.200 0.036 0.000 1.107 82 S CB 0.000 63.215 63.200 0.025 0.000 0.593 82 S HN 0.000 8.335 8.310 0.081 0.023 0.517