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 2kvh_1_A DATA FIRST_RESID 29 DATA SEQUENCE EKPFSCSLCP QRSRDFSAMT KHLRTHG 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 29 E HA 0.000 4.308 4.350 -0.070 0.000 0.291 29 E C 0.000 176.542 176.600 -0.097 0.000 1.382 29 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 29 E CB 0.000 29.635 29.700 -0.109 0.000 0.812 30 K N 3.430 123.768 120.400 -0.103 0.000 2.109 30 K HA 0.439 4.713 4.320 -0.077 0.000 0.243 30 K C -1.287 175.217 176.600 -0.161 0.000 1.006 30 K CA -1.060 55.169 56.287 -0.096 0.000 0.917 30 K CB -0.384 32.081 32.500 -0.058 0.000 1.081 30 K HN 0.160 8.352 8.250 -0.096 0.000 0.468 31 P HA -0.112 4.212 4.420 -0.161 0.000 0.282 31 P C -0.824 176.355 177.300 -0.201 0.000 1.294 31 P CA 0.153 63.177 63.100 -0.126 0.000 0.852 31 P CB 0.242 31.937 31.700 -0.008 0.000 1.287 32 F N -0.794 119.182 119.950 0.044 0.000 2.313 32 F HA 0.178 4.740 4.527 0.059 0.000 0.369 32 F C -0.734 175.106 175.800 0.065 0.000 1.109 32 F CA -0.430 57.607 58.000 0.063 0.000 1.132 32 F CB -0.481 38.572 39.000 0.088 0.000 1.291 32 F HN 0.267 8.681 8.300 0.190 0.000 0.496 33 S N 3.255 119.092 115.700 0.229 0.000 2.713 33 S HA 0.476 5.129 4.470 0.143 -0.098 0.283 33 S C -0.798 173.919 174.600 0.196 0.000 1.161 33 S CA -1.257 57.041 58.200 0.163 0.000 0.999 33 S CB 1.489 64.746 63.200 0.095 0.000 1.039 33 S HN -0.061 8.357 8.310 0.179 0.000 0.548 34 C N 0.504 119.906 119.300 0.170 0.000 2.574 34 C HA 0.095 4.686 4.460 0.220 0.000 0.335 34 C C 0.634 175.733 174.990 0.182 0.000 1.493 34 C CA -0.369 58.778 59.018 0.215 0.000 2.217 34 C CB -0.009 27.920 27.740 0.315 0.000 2.056 34 C HN -0.013 8.294 8.230 0.127 0.000 0.607 35 S N 0.625 116.442 115.700 0.194 0.000 2.370 35 S HA -0.023 4.521 4.470 0.123 0.000 0.214 35 S C -0.075 174.611 174.600 0.144 0.000 1.033 35 S CA 1.864 60.151 58.200 0.146 0.000 0.941 35 S CB 0.258 63.532 63.200 0.124 0.000 0.886 35 S HN 0.258 8.705 8.310 0.228 0.000 0.521 36 L N 3.278 124.616 121.223 0.192 0.000 2.335 36 L HA 0.108 4.516 4.340 0.114 0.000 0.268 36 L C -2.271 174.739 176.870 0.233 0.000 1.037 36 L CA -0.452 54.487 54.840 0.165 0.000 0.895 36 L CB -0.474 41.650 42.059 0.108 0.000 1.266 36 L HN 0.019 8.402 8.230 0.255 0.000 0.439 37 C N 1.117 120.505 119.300 0.147 0.000 2.926 37 C HA 0.158 4.663 4.460 0.076 0.000 0.430 37 C C -2.353 172.655 174.990 0.030 0.000 0.944 37 C CA -2.731 56.341 59.018 0.090 0.000 1.084 37 C CB -0.497 27.293 27.740 0.084 0.000 1.576 37 C HN -0.120 8.178 8.230 0.113 0.000 0.631 38 P HA 0.066 4.492 4.420 0.010 0.000 0.235 38 P C -1.535 175.743 177.300 -0.037 0.000 1.765 38 P CA 0.331 63.428 63.100 -0.006 0.000 1.034 38 P CB -1.696 30.001 31.700 -0.005 0.000 1.984 39 Q N 1.811 121.583 119.800 -0.048 0.000 2.553 39 Q HA 0.331 4.633 4.340 -0.064 0.000 0.293 39 Q C -1.909 174.076 176.000 -0.025 0.000 1.038 39 Q CA -1.047 54.708 55.803 -0.082 0.000 0.777 39 Q CB 3.087 31.696 28.738 -0.215 0.000 1.487 39 Q HN 0.110 8.323 8.270 -0.020 0.045 0.426 40 R N -0.458 120.034 120.500 -0.013 0.000 2.740 40 R HA 0.605 5.084 4.340 0.084 -0.088 0.273 40 R C -0.747 175.582 176.300 0.049 0.000 0.998 40 R CA -1.218 54.911 56.100 0.048 0.000 0.900 40 R CB 3.385 33.717 30.300 0.052 0.000 1.223 40 R HN 0.217 8.465 8.270 -0.037 0.000 0.466 41 S N 1.743 117.502 115.700 0.098 0.000 2.599 41 S HA 0.359 4.855 4.470 0.043 0.000 0.294 41 S C 0.033 174.701 174.600 0.113 0.000 1.094 41 S CA -1.257 56.989 58.200 0.077 0.000 0.931 41 S CB 3.049 66.285 63.200 0.060 0.000 1.093 41 S HN 0.275 8.675 8.310 0.150 0.000 0.488 42 R N -0.196 120.353 120.500 0.083 0.000 2.237 42 R HA 0.067 4.486 4.340 0.131 0.000 0.195 42 R C -1.204 175.157 176.300 0.102 0.000 0.956 42 R CA 0.671 56.831 56.100 0.099 0.000 1.029 42 R CB 0.497 30.835 30.300 0.064 0.000 0.972 42 R HN 0.241 8.543 8.270 0.054 0.000 0.493 43 D N -2.957 117.487 120.400 0.073 0.000 2.859 43 D HA 0.144 4.830 4.640 0.076 0.000 0.223 43 D C -0.230 176.115 176.300 0.075 0.000 1.218 43 D CA -0.892 53.150 54.000 0.070 0.000 0.850 43 D CB 2.446 43.278 40.800 0.053 0.000 1.656 43 D HN -0.785 7.618 8.370 0.056 0.000 0.484 44 F N 5.446 125.330 119.950 -0.111 0.000 2.184 44 F HA -0.419 4.025 4.527 -0.138 0.000 0.301 44 F C 0.970 176.731 175.800 -0.066 0.000 1.076 44 F CA 2.987 60.914 58.000 -0.121 0.000 1.295 44 F CB 0.509 39.421 39.000 -0.147 0.000 1.026 44 F HN 0.558 8.961 8.300 0.171 0.000 0.494 45 S N -0.430 115.291 115.700 0.036 0.000 2.359 45 S HA -0.487 3.965 4.470 -0.031 0.000 0.223 45 S C 1.704 176.248 174.600 -0.093 0.000 1.039 45 S CA 3.668 61.850 58.200 -0.029 0.000 1.042 45 S CB -0.103 63.102 63.200 0.008 0.000 0.915 45 S HN -0.021 8.326 8.310 0.101 0.023 0.439 46 A N 0.858 123.639 122.820 -0.066 0.000 1.929 46 A HA -0.228 4.057 4.320 -0.057 0.000 0.216 46 A C 1.901 179.424 177.584 -0.102 0.000 1.176 46 A CA 2.595 54.594 52.037 -0.063 0.000 0.628 46 A CB -0.574 18.411 19.000 -0.025 0.000 0.816 46 A HN -0.459 7.673 8.150 -0.031 0.000 0.444 47 M N -1.140 118.367 119.600 -0.155 0.000 2.202 47 M HA -0.410 4.049 4.480 -0.034 0.000 0.262 47 M C 1.807 177.870 176.300 -0.395 0.000 1.063 47 M CA 3.944 59.119 55.300 -0.209 0.000 1.097 47 M CB 0.108 32.549 32.600 -0.265 0.000 1.382 47 M HN -0.056 8.095 8.290 -0.130 0.061 0.413 48 T N -0.958 113.280 114.554 -0.526 0.000 2.701 48 T HA -0.432 3.561 4.350 -0.594 0.000 0.263 48 T C 1.830 176.380 174.700 -0.250 0.000 1.040 48 T CA 4.274 66.086 62.100 -0.480 0.000 1.147 48 T CB -0.344 68.284 68.868 -0.401 0.000 0.865 48 T HN 0.369 8.097 8.240 -0.496 0.214 0.426 49 K N 1.343 121.649 120.400 -0.157 0.000 2.074 49 K HA -0.483 3.793 4.320 -0.074 0.000 0.209 49 K C 2.315 178.889 176.600 -0.044 0.000 1.048 49 K CA 3.291 59.531 56.287 -0.080 0.000 0.926 49 K CB -0.173 32.297 32.500 -0.050 0.000 0.713 49 K HN -0.869 7.285 8.250 -0.160 0.000 0.444 50 H N -0.262 118.710 119.070 -0.162 0.000 2.353 50 H HA -0.295 4.155 4.556 -0.176 0.000 0.298 50 H C 2.028 177.221 175.328 -0.226 0.000 1.103 50 H CA 2.996 58.925 56.048 -0.197 0.000 1.293 50 H CB -0.560 29.074 29.762 -0.212 0.000 1.372 50 H HN -0.428 7.839 8.280 -0.011 0.006 0.501 51 L N -3.165 117.769 121.223 -0.480 0.000 2.072 51 L HA -0.196 3.906 4.340 -0.398 0.000 0.205 51 L C 2.984 179.820 176.870 -0.057 0.000 1.079 51 L CA 2.460 57.095 54.840 -0.343 0.000 0.752 51 L CB -0.641 41.248 42.059 -0.282 0.000 0.906 51 L HN -0.429 7.450 8.230 -0.407 0.106 0.436 52 R N -2.804 117.655 120.500 -0.068 0.000 2.237 52 R HA -0.243 4.095 4.340 -0.004 0.000 0.219 52 R C 1.602 177.915 176.300 0.020 0.000 1.080 52 R CA 2.190 58.280 56.100 -0.016 0.000 0.995 52 R CB -0.288 29.992 30.300 -0.034 0.000 0.875 52 R HN -0.016 8.121 8.270 -0.116 0.064 0.462 53 T N -4.516 110.058 114.554 0.033 0.000 3.040 53 T HA 0.133 4.507 4.350 0.040 0.000 0.250 53 T C 0.236 174.999 174.700 0.106 0.000 1.058 53 T CA 0.069 62.200 62.100 0.051 0.000 0.988 53 T CB 0.565 69.450 68.868 0.027 0.000 0.993 53 T HN 0.010 8.001 8.240 0.014 0.257 0.519 54 H N 1.582 120.712 119.070 0.099 0.000 2.394 54 H HA -0.291 4.391 4.556 0.209 0.000 0.289 54 H C 0.695 176.058 175.328 0.060 0.000 1.082 54 H CA 3.249 59.367 56.048 0.118 0.000 1.140 54 H CB 0.466 30.263 29.762 0.059 0.000 1.390 54 H HN -0.560 7.621 8.280 0.157 0.193 0.579 55 G N 0.000 108.924 108.800 0.206 0.000 5.446 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 4.023 3.960 0.105 0.000 0.244 55 G CA 0.000 45.162 45.100 0.104 0.000 0.502 55 G HN 0.000 8.415 8.290 0.209 0.000 0.925