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 1srk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGKRPFVC RICLSAFTTK ANCARHLKVH TDTLS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 1 G C 0.000 174.931 174.900 0.052 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 S N -1.436 114.311 115.700 0.079 0.000 2.571 2 S HA 0.033 4.536 4.470 0.055 0.000 0.205 2 S C -0.725 173.962 174.600 0.145 0.000 0.865 2 S CA 0.298 58.545 58.200 0.079 0.000 1.315 2 S CB 0.442 63.677 63.200 0.059 0.000 0.952 2 S HN 0.181 8.551 8.310 0.100 0.000 0.363 3 S N -1.569 114.258 115.700 0.211 0.000 3.127 3 S HA 0.085 5.000 4.470 0.743 0.000 0.314 3 S C -1.808 172.916 174.600 0.206 0.000 1.238 3 S CA -0.558 57.886 58.200 0.406 0.000 1.074 3 S CB 0.863 64.253 63.200 0.317 0.000 1.417 3 S HN -0.521 7.878 8.310 0.148 0.000 0.597 4 G N 0.608 109.427 108.800 0.031 0.000 2.333 4 G HA2 -0.246 3.687 3.960 -0.173 0.000 0.296 4 G HA3 -0.246 3.680 3.960 -0.057 0.000 0.296 4 G C -1.672 173.047 174.900 -0.302 0.000 1.059 4 G CA 0.660 45.671 45.100 -0.148 0.000 1.050 4 G HN 0.116 8.502 8.290 0.160 0.000 0.508 5 K N -1.797 118.141 120.400 -0.771 0.000 2.556 5 K HA 0.206 4.333 4.320 -0.322 0.000 0.274 5 K C -1.356 174.759 176.600 -0.810 0.000 0.966 5 K CA -2.319 53.610 56.287 -0.596 0.000 0.865 5 K CB 2.826 35.190 32.500 -0.227 0.000 1.444 5 K HN -0.319 7.055 8.250 -1.460 0.000 0.433 6 R N 0.875 121.185 120.500 -0.317 0.000 2.119 6 R HA -0.045 4.165 4.340 -0.217 0.000 0.222 6 R C -0.118 176.185 176.300 0.004 0.000 1.088 6 R CA 2.678 58.677 56.100 -0.170 0.000 0.984 6 R CB -1.751 28.498 30.300 -0.084 0.000 0.884 6 R HN 0.573 8.723 8.270 -0.200 0.000 0.447 7 P HA 0.019 4.535 4.420 0.159 0.000 0.269 7 P C -1.196 176.381 177.300 0.461 0.000 1.461 7 P CA -0.053 63.204 63.100 0.261 0.000 0.809 7 P CB -1.271 30.562 31.700 0.222 0.000 1.503 8 F N 1.723 121.709 119.950 0.060 0.000 2.871 8 F HA 0.101 4.667 4.527 0.064 0.000 0.317 8 F C -0.938 174.942 175.800 0.134 0.000 1.193 8 F CA -3.485 54.567 58.000 0.088 0.000 1.311 8 F CB -1.947 37.117 39.000 0.107 0.000 1.380 8 F HN -0.316 8.092 8.300 0.427 0.148 0.557 9 V N 1.029 121.095 119.914 0.253 0.000 2.686 9 V HA -0.150 4.256 4.120 0.221 -0.154 0.295 9 V C -0.467 175.735 176.094 0.180 0.000 1.055 9 V CA -0.414 62.002 62.300 0.194 0.000 1.050 9 V CB 1.260 33.152 31.823 0.116 0.000 0.984 9 V HN -0.591 7.649 8.190 0.219 0.082 0.482 10 C N 7.820 127.248 119.300 0.214 0.000 2.611 10 C HA -0.119 4.451 4.460 0.183 0.000 0.416 10 C C 1.804 176.865 174.990 0.118 0.000 1.366 10 C CA -0.085 59.055 59.018 0.202 0.000 1.761 10 C CB 0.250 28.175 27.740 0.309 0.000 2.619 10 C HN 0.246 8.497 8.230 0.241 0.123 0.606 11 R N 7.736 128.285 120.500 0.081 0.000 2.092 11 R HA -0.236 4.116 4.340 0.020 0.000 0.231 11 R C 0.548 176.835 176.300 -0.021 0.000 1.119 11 R CA 2.466 58.580 56.100 0.023 0.000 0.970 11 R CB -0.324 29.979 30.300 0.006 0.000 0.864 11 R HN 0.634 8.963 8.270 0.097 0.000 0.440 12 I N -0.858 119.670 120.570 -0.070 0.000 2.364 12 I HA -0.058 3.995 4.170 -0.196 0.000 0.241 12 I C 1.262 177.252 176.117 -0.212 0.000 1.082 12 I CA 0.326 61.461 61.300 -0.275 0.000 1.401 12 I CB 0.087 37.617 38.000 -0.784 0.000 1.126 12 I HN -0.211 7.990 8.210 0.008 0.014 0.429 13 C N -0.871 118.391 119.300 -0.063 0.000 1.852 13 C HA 0.276 4.756 4.460 0.032 0.000 0.078 13 C C -0.349 174.703 174.990 0.103 0.000 2.701 13 C CA -0.824 58.254 59.018 0.099 0.000 1.837 13 C CB 1.170 29.101 27.740 0.318 0.000 2.595 13 C HN -0.425 7.846 8.230 0.068 0.000 0.275 14 L N -0.894 120.404 121.223 0.125 0.000 3.293 14 L HA 0.194 4.586 4.340 0.087 0.000 0.345 14 L C -1.157 175.748 176.870 0.059 0.000 1.311 14 L CA -0.822 54.067 54.840 0.082 0.000 0.846 14 L CB 0.783 42.872 42.059 0.050 0.000 1.293 14 L HN -0.159 8.167 8.230 0.160 0.000 0.601 15 S N 2.477 118.225 115.700 0.081 0.000 2.474 15 S HA 0.039 4.434 4.470 -0.126 0.000 0.276 15 S C -1.398 173.180 174.600 -0.036 0.000 1.227 15 S CA 0.257 58.418 58.200 -0.064 0.000 1.050 15 S CB 0.764 63.876 63.200 -0.146 0.000 0.939 15 S HN -0.657 7.750 8.310 0.162 0.000 0.490 16 A N 6.393 129.113 122.820 -0.168 0.000 2.309 16 A HA 0.158 4.729 4.320 0.164 -0.153 0.298 16 A C -1.489 175.944 177.584 -0.252 0.000 1.165 16 A CA -0.648 51.361 52.037 -0.047 0.000 0.821 16 A CB 1.125 20.103 19.000 -0.037 0.000 1.102 16 A HN 0.475 8.497 8.150 -0.214 0.000 0.500 17 F N 1.979 121.940 119.950 0.018 0.000 2.546 17 F HA 0.245 4.750 4.527 -0.037 0.000 0.320 17 F C 0.572 176.330 175.800 -0.071 0.000 1.076 17 F CA -1.232 56.767 58.000 -0.002 0.000 0.928 17 F CB 3.181 42.207 39.000 0.044 0.000 1.189 17 F HN 0.034 8.496 8.300 0.454 0.111 0.465 18 T N -2.083 112.493 114.554 0.037 0.000 2.708 18 T HA -0.250 4.022 4.350 -0.318 -0.113 0.266 18 T C 0.030 174.567 174.700 -0.272 0.000 1.037 18 T CA 2.249 64.243 62.100 -0.177 0.000 1.146 18 T CB 0.157 68.968 68.868 -0.096 0.000 0.865 18 T HN 0.222 8.511 8.240 0.082 0.000 0.435 19 T N -4.527 110.074 114.554 0.078 0.000 2.885 19 T HA 0.650 5.169 4.350 0.283 0.000 0.285 19 T C 0.914 175.879 174.700 0.442 0.000 1.019 19 T CA -2.490 59.761 62.100 0.251 0.000 1.010 19 T CB 4.111 73.068 68.868 0.148 0.000 1.022 19 T HN -0.763 7.571 8.240 0.156 0.000 0.466 20 K N 3.923 124.614 120.400 0.485 0.000 2.113 20 K HA -0.419 3.978 4.320 0.129 0.000 0.208 20 K C 1.780 178.416 176.600 0.059 0.000 1.047 20 K CA 4.086 60.466 56.287 0.156 0.000 0.928 20 K CB -0.363 32.127 32.500 -0.017 0.000 0.716 20 K HN 0.357 8.960 8.250 0.588 0.000 0.446 21 A N -2.168 120.698 122.820 0.076 0.000 1.940 21 A HA -0.272 4.052 4.320 0.006 0.000 0.219 21 A C 1.932 179.512 177.584 -0.007 0.000 1.176 21 A CA 3.042 55.096 52.037 0.028 0.000 0.631 21 A CB -0.980 18.046 19.000 0.043 0.000 0.814 21 A HN 0.383 8.591 8.150 0.123 0.016 0.446 22 N N -1.483 117.226 118.700 0.014 0.000 2.120 22 N HA -0.280 4.459 4.740 -0.002 0.000 0.188 22 N C 1.777 177.032 175.510 -0.426 0.000 1.024 22 N CA 3.192 56.212 53.050 -0.051 0.000 0.852 22 N CB -0.354 38.256 38.487 0.205 0.000 1.003 22 N HN -0.629 7.693 8.380 0.083 0.109 0.424 23 C N 0.327 119.321 119.300 -0.510 0.000 2.425 23 C HA -0.425 3.220 4.460 -1.358 0.000 0.277 23 C C 1.095 175.933 174.990 -0.253 0.000 1.280 23 C CA 4.480 63.114 59.018 -0.640 0.000 1.744 23 C CB -0.414 27.159 27.740 -0.278 0.000 1.989 23 C HN -0.598 7.425 8.230 -0.217 0.076 0.491 24 A N -0.465 122.269 122.820 -0.143 0.000 1.865 24 A HA -0.379 3.905 4.320 -0.061 0.000 0.217 24 A C 1.572 179.115 177.584 -0.068 0.000 1.191 24 A CA 3.200 55.192 52.037 -0.076 0.000 0.623 24 A CB -0.745 18.225 19.000 -0.050 0.000 0.826 24 A HN 0.154 8.218 8.150 -0.128 0.009 0.444 25 R N -3.731 116.729 120.500 -0.068 0.000 2.092 25 R HA -0.331 3.984 4.340 -0.041 0.000 0.231 25 R C 2.605 178.872 176.300 -0.055 0.000 1.119 25 R CA 2.535 58.608 56.100 -0.045 0.000 0.970 25 R CB -0.507 29.782 30.300 -0.017 0.000 0.864 25 R HN -0.612 7.613 8.270 -0.076 0.000 0.440 26 H N 2.144 121.106 119.070 -0.179 0.000 2.352 26 H HA -0.241 4.269 4.556 -0.076 0.000 0.299 26 H C 2.111 177.376 175.328 -0.105 0.000 1.097 26 H CA 3.026 58.978 56.048 -0.159 0.000 1.311 26 H CB 0.075 29.610 29.762 -0.379 0.000 1.377 26 H HN -0.312 7.825 8.280 -0.092 0.088 0.504 27 L N -0.939 120.172 121.223 -0.186 0.000 2.089 27 L HA -0.318 4.010 4.340 -0.020 0.000 0.213 27 L C 1.272 178.051 176.870 -0.152 0.000 1.079 27 L CA 3.132 57.907 54.840 -0.108 0.000 0.758 27 L CB -0.299 41.755 42.059 -0.009 0.000 0.891 27 L HN -0.012 8.079 8.230 -0.068 0.097 0.433 28 K N -1.781 118.528 120.400 -0.152 0.000 2.160 28 K HA -0.391 3.888 4.320 -0.068 0.000 0.206 28 K C 1.773 178.278 176.600 -0.158 0.000 1.047 28 K CA 2.907 59.126 56.287 -0.114 0.000 0.930 28 K CB -0.889 31.559 32.500 -0.086 0.000 0.720 28 K HN -0.661 7.489 8.250 -0.136 0.019 0.450 29 V N -4.134 115.598 119.914 -0.304 0.000 2.392 29 V HA -0.246 3.918 4.120 -0.204 -0.166 0.249 29 V C 1.853 177.777 176.094 -0.285 0.000 1.059 29 V CA 2.601 64.699 62.300 -0.336 0.000 1.051 29 V CB -0.061 31.465 31.823 -0.495 0.000 0.658 29 V HN -0.333 7.597 8.190 -0.390 0.025 0.455 30 H N 1.460 120.448 119.070 -0.136 0.000 3.109 30 H HA 0.056 4.582 4.556 -0.050 0.000 0.298 30 H C -0.630 174.669 175.328 -0.049 0.000 1.248 30 H CA 1.245 57.250 56.048 -0.072 0.000 1.204 30 H CB -1.947 27.779 29.762 -0.061 0.000 1.367 30 H HN -0.321 7.736 8.280 -0.341 0.019 0.592 31 T N -1.361 113.208 114.554 0.025 0.000 3.869 31 T HA -0.103 4.262 4.350 0.025 0.000 0.331 31 T C 0.603 175.298 174.700 -0.009 0.000 0.879 31 T CA 1.549 63.658 62.100 0.015 0.000 1.166 31 T CB 0.517 69.395 68.868 0.016 0.000 1.037 31 T HN -0.034 8.066 8.240 -0.025 0.125 0.562 32 D N 3.339 123.723 120.400 -0.028 0.000 2.087 32 D HA -0.041 4.587 4.640 -0.020 0.000 0.201 32 D C -0.108 176.173 176.300 -0.032 0.000 0.980 32 D CA 2.281 56.263 54.000 -0.030 0.000 0.849 32 D CB 1.514 42.290 40.800 -0.040 0.000 1.001 32 D HN 0.140 8.486 8.370 -0.039 0.000 0.452 33 T N -1.666 112.858 114.554 -0.050 0.000 3.159 33 T HA 0.137 4.469 4.350 -0.031 0.000 0.343 33 T C -2.023 172.634 174.700 -0.071 0.000 1.364 33 T CA -0.281 61.792 62.100 -0.044 0.000 1.102 33 T CB 2.619 71.468 68.868 -0.031 0.000 1.263 33 T HN -0.529 7.668 8.240 -0.071 0.000 0.477 34 L N 4.791 125.979 121.223 -0.059 0.000 2.367 34 L HA 0.053 4.309 4.340 -0.141 0.000 0.275 34 L C -0.396 176.447 176.870 -0.046 0.000 1.129 34 L CA 0.915 55.711 54.840 -0.074 0.000 0.839 34 L CB 0.151 42.188 42.059 -0.036 0.000 1.133 34 L HN 0.289 8.497 8.230 -0.036 0.000 0.453 35 S N 0.000 115.672 115.700 -0.047 0.000 0.000 35 S HA 0.000 4.472 4.470 0.004 0.000 0.000 35 S CA 0.000 58.197 58.200 -0.005 0.000 0.000 35 S CB 0.000 63.195 63.200 -0.009 0.000 0.000 35 S HN 0.000 8.258 8.310 -0.087 0.000 0.000