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 3ohj_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.398 122.807 120.400 0.014 0.000 2.473 2 K HA 0.140 4.460 4.320 -0.000 0.000 0.277 2 K C -0.156 176.460 176.600 0.026 0.000 1.052 2 K CA 0.484 56.780 56.287 0.015 0.000 1.114 2 K CB 0.225 32.731 32.500 0.009 0.000 0.869 2 K HN 0.381 nan 8.250 nan 0.000 0.481 3 R N 0.596 121.119 120.500 0.038 0.000 2.893 3 R HA 0.269 4.609 4.340 -0.000 0.000 0.223 3 R C 1.506 177.853 176.300 0.080 0.000 1.433 3 R CA -0.119 56.016 56.100 0.058 0.000 1.063 3 R CB 0.056 30.399 30.300 0.071 0.000 1.758 3 R HN 0.798 nan 8.270 nan 0.000 0.524 4 T N -3.456 111.169 114.554 0.118 0.000 3.035 4 T HA 0.051 4.401 4.350 -0.000 0.000 0.259 4 T C 0.665 175.518 174.700 0.254 0.000 1.078 4 T CA -0.027 62.162 62.100 0.149 0.000 1.132 4 T CB 0.129 69.080 68.868 0.138 0.000 0.900 4 T HN 0.505 nan 8.240 nan 0.000 0.480 5 W N 2.965 124.272 121.300 0.012 0.000 2.387 5 W HA 0.378 5.038 4.660 0.000 0.000 0.310 5 W C -0.996 175.532 176.519 0.015 0.000 1.181 5 W CA -0.851 56.504 57.345 0.015 0.000 1.333 5 W CB 0.634 30.102 29.460 0.013 0.000 1.286 5 W HN 0.175 nan 8.180 nan 0.000 0.455 6 Q N 6.530 126.003 119.800 -0.544 0.000 2.907 6 Q HA 0.247 4.586 4.340 -0.000 0.000 0.262 6 Q C -2.210 173.325 176.000 -0.774 0.000 0.997 6 Q CA -1.719 53.797 55.803 -0.478 0.000 0.797 6 Q CB 0.902 29.499 28.738 -0.236 0.000 1.228 6 Q HN 0.342 nan 8.270 nan 0.000 0.466 7 P HA 0.084 nan 4.420 nan 0.000 0.265 7 P C -0.386 176.659 177.300 -0.424 0.000 1.193 7 P CA 0.126 62.676 63.100 -0.917 0.000 0.765 7 P CB 0.492 31.919 31.700 -0.454 0.000 0.823 8 N N 1.227 119.739 118.700 -0.314 0.000 2.572 8 N HA 0.199 4.939 4.740 -0.000 0.000 0.287 8 N C 0.646 176.111 175.510 -0.075 0.000 1.136 8 N CA -0.702 52.252 53.050 -0.161 0.000 0.900 8 N CB 0.851 39.240 38.487 -0.162 0.000 1.484 8 N HN -0.091 nan 8.380 nan 0.000 0.526 9 R N 1.381 121.862 120.500 -0.031 0.000 2.117 9 R HA -0.103 4.237 4.340 -0.000 0.000 0.243 9 R C 2.088 178.395 176.300 0.012 0.000 1.143 9 R CA 1.543 57.650 56.100 0.012 0.000 0.968 9 R CB -0.133 30.177 30.300 0.017 0.000 0.863 9 R HN 0.577 nan 8.270 nan 0.000 0.444 10 R N 0.551 121.045 120.500 -0.009 0.000 2.062 10 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 10 R C 1.951 178.243 176.300 -0.013 0.000 1.128 10 R CA 1.659 57.754 56.100 -0.007 0.000 0.960 10 R CB -0.070 30.221 30.300 -0.015 0.000 0.855 10 R HN -0.066 nan 8.270 nan 0.000 0.432 11 K N 1.007 121.389 120.400 -0.030 0.000 2.044 11 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 11 K C 2.088 178.666 176.600 -0.038 0.000 1.049 11 K CA 2.001 58.261 56.287 -0.044 0.000 0.927 11 K CB -0.329 32.134 32.500 -0.063 0.000 0.713 11 K HN 0.087 nan 8.250 nan 0.000 0.443 12 R N -0.565 119.949 120.500 0.024 0.000 2.083 12 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 12 R C 2.130 178.467 176.300 0.061 0.000 1.137 12 R CA 1.724 57.890 56.100 0.110 0.000 0.951 12 R CB -0.501 29.918 30.300 0.198 0.000 0.851 12 R HN 0.342 nan 8.270 nan 0.000 0.434 13 A N 0.268 123.117 122.820 0.049 0.000 1.897 13 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 13 A C 1.995 179.589 177.584 0.017 0.000 1.181 13 A CA 1.347 53.416 52.037 0.053 0.000 0.620 13 A CB -0.257 18.773 19.000 0.050 0.000 0.821 13 A HN 0.155 nan 8.150 nan 0.000 0.443 14 K N -0.621 119.770 120.400 -0.015 0.000 2.209 14 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 14 K C 1.840 178.397 176.600 -0.070 0.000 1.048 14 K CA 1.935 58.204 56.287 -0.030 0.000 0.940 14 K CB -0.310 32.169 32.500 -0.035 0.000 0.729 14 K HN 0.505 nan 8.250 nan 0.000 0.451 15 T N -1.037 113.425 114.554 -0.153 0.000 2.988 15 T HA 0.060 4.410 4.350 -0.000 0.000 0.240 15 T C 0.801 175.316 174.700 -0.307 0.000 1.014 15 T CA 0.593 62.508 62.100 -0.308 0.000 1.155 15 T CB -0.023 68.488 68.868 -0.594 0.000 0.872 15 T HN 0.222 nan 8.240 nan 0.000 0.440 16 H N 0.566 119.668 119.070 0.053 0.000 2.594 16 H HA 0.400 4.956 4.556 -0.000 0.000 0.279 16 H C 1.290 176.650 175.328 0.052 0.000 1.042 16 H CA -0.409 55.667 56.048 0.046 0.000 1.177 16 H CB -0.426 29.370 29.762 0.057 0.000 1.524 16 H HN 0.295 nan 8.280 nan 0.000 0.537 17 G N 0.274 109.144 108.800 0.117 0.000 2.647 17 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.234 17 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.234 17 G C 0.798 175.781 174.900 0.139 0.000 1.252 17 G CA -0.345 44.834 45.100 0.133 0.000 0.846 17 G HN 0.286 nan 8.290 nan 0.000 0.589 18 F N 0.847 120.826 119.950 0.049 0.000 2.095 18 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 18 F C 2.907 178.726 175.800 0.031 0.000 1.104 18 F CA 2.049 60.073 58.000 0.040 0.000 1.232 18 F CB 0.059 39.079 39.000 0.033 0.000 0.987 18 F HN 0.461 nan 8.300 nan 0.000 0.475 19 R N 0.250 120.921 120.500 0.284 0.000 2.070 19 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 19 R C 2.513 178.831 176.300 0.031 0.000 1.137 19 R CA 1.201 57.404 56.100 0.172 0.000 0.945 19 R CB -1.160 29.232 30.300 0.154 0.000 0.845 19 R HN 0.396 nan 8.270 nan 0.000 0.430 20 A N 1.895 124.734 122.820 0.031 0.000 1.909 20 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 20 A C 2.144 179.705 177.584 -0.038 0.000 1.223 20 A CA 1.840 53.876 52.037 -0.002 0.000 0.658 20 A CB -0.590 18.413 19.000 0.004 0.000 0.831 20 A HN 0.251 nan 8.150 nan 0.000 0.462 21 R N -1.391 119.060 120.500 -0.082 0.000 2.092 21 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 21 R C 1.967 178.172 176.300 -0.159 0.000 1.119 21 R CA 1.346 57.369 56.100 -0.127 0.000 0.970 21 R CB -0.390 29.802 30.300 -0.180 0.000 0.864 21 R HN 0.528 nan 8.270 nan 0.000 0.440 22 M N 0.314 119.792 119.600 -0.203 0.000 2.557 22 M HA -0.027 4.452 4.480 -0.000 0.000 0.259 22 M C 1.780 178.040 176.300 -0.068 0.000 1.086 22 M CA 1.060 56.264 55.300 -0.160 0.000 1.096 22 M CB -0.371 32.135 32.600 -0.157 0.000 1.424 22 M HN 0.085 nan 8.290 nan 0.000 0.488 23 R N -0.331 120.142 120.500 -0.045 0.000 2.148 23 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 23 R C 1.243 177.530 176.300 -0.021 0.000 1.088 23 R CA 0.886 56.974 56.100 -0.020 0.000 0.985 23 R CB -0.377 29.916 30.300 -0.010 0.000 0.880 23 R HN 0.276 nan 8.270 nan 0.000 0.451 24 T N 0.761 115.298 114.554 -0.029 0.000 2.855 24 T HA 0.252 4.602 4.350 -0.000 0.000 0.281 24 T C -1.973 172.711 174.700 -0.026 0.000 1.007 24 T CA -2.667 59.419 62.100 -0.022 0.000 1.009 24 T CB 2.050 70.908 68.868 -0.017 0.000 0.983 24 T HN -0.161 nan 8.240 nan 0.000 0.455 25 P HA 0.009 nan 4.420 nan 0.000 0.217 25 P C 1.661 178.950 177.300 -0.019 0.000 1.150 25 P CA 1.317 64.406 63.100 -0.018 0.000 0.832 25 P CB -0.389 31.304 31.700 -0.011 0.000 0.787 26 G N 0.151 108.942 108.800 -0.015 0.000 2.469 26 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 26 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 26 G C 1.815 176.702 174.900 -0.022 0.000 1.136 26 G CA 1.098 46.189 45.100 -0.014 0.000 0.759 26 G HN 0.414 nan 8.290 nan 0.000 0.562 27 G N 0.387 109.168 108.800 -0.032 0.000 2.395 27 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.214 27 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.214 27 G C 1.881 176.740 174.900 -0.069 0.000 1.177 27 G CA 0.474 45.544 45.100 -0.049 0.000 0.794 27 G HN 0.451 nan 8.290 nan 0.000 0.532 28 R N 0.307 120.767 120.500 -0.067 0.000 2.193 28 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 28 R C 2.266 178.534 176.300 -0.052 0.000 1.110 28 R CA 0.749 56.804 56.100 -0.075 0.000 0.988 28 R CB -0.064 30.203 30.300 -0.055 0.000 0.871 28 R HN 0.181 nan 8.270 nan 0.000 0.458 29 K N 0.483 120.860 120.400 -0.037 0.000 2.137 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 29 K C 2.138 178.724 176.600 -0.022 0.000 1.052 29 K CA 0.640 56.913 56.287 -0.023 0.000 0.961 29 K CB -0.043 32.447 32.500 -0.017 0.000 0.741 29 K HN 0.012 nan 8.250 nan 0.000 0.452 30 V N 2.558 122.456 119.914 -0.028 0.000 2.219 30 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 30 V C 2.530 178.609 176.094 -0.024 0.000 1.053 30 V CA 1.776 64.062 62.300 -0.024 0.000 1.009 30 V CB -0.690 31.117 31.823 -0.027 0.000 0.636 30 V HN 0.204 nan 8.190 nan 0.000 0.445 31 L N -0.283 120.913 121.223 -0.046 0.000 1.997 31 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 31 L C 2.710 179.574 176.870 -0.010 0.000 1.074 31 L CA 2.208 57.024 54.840 -0.040 0.000 0.763 31 L CB -0.858 41.140 42.059 -0.101 0.000 0.890 31 L HN 0.340 nan 8.230 nan 0.000 0.434 32 K N 0.452 120.843 120.400 -0.016 0.000 2.034 32 K HA -0.256 4.064 4.320 -0.000 0.000 0.214 32 K C 2.288 178.892 176.600 0.006 0.000 1.051 32 K CA 1.918 58.205 56.287 -0.001 0.000 0.931 32 K CB -0.129 32.368 32.500 -0.005 0.000 0.715 32 K HN 0.272 nan 8.250 nan 0.000 0.446 33 R N -0.022 120.479 120.500 0.001 0.000 2.080 33 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 33 R C 2.529 178.836 176.300 0.011 0.000 1.137 33 R CA 1.883 57.985 56.100 0.003 0.000 0.943 33 R CB -0.247 30.052 30.300 -0.003 0.000 0.846 33 R HN 0.296 nan 8.270 nan 0.000 0.431 34 R N 0.142 120.650 120.500 0.013 0.000 2.075 34 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 34 R C 2.355 178.680 176.300 0.043 0.000 1.126 34 R CA 0.923 57.038 56.100 0.025 0.000 0.963 34 R CB -0.415 29.902 30.300 0.029 0.000 0.858 34 R HN 0.203 nan 8.270 nan 0.000 0.435 35 R N 1.144 121.671 120.500 0.045 0.000 2.103 35 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 35 R C 2.442 178.769 176.300 0.046 0.000 1.142 35 R CA 1.836 57.968 56.100 0.054 0.000 0.960 35 R CB -0.196 30.134 30.300 0.051 0.000 0.858 35 R HN 0.355 nan 8.270 nan 0.000 0.439 36 Q N 0.578 120.398 119.800 0.033 0.000 2.167 36 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 36 Q C 1.864 177.882 176.000 0.030 0.000 0.970 36 Q CA 1.515 57.335 55.803 0.028 0.000 0.855 36 Q CB 0.089 28.838 28.738 0.018 0.000 0.911 36 Q HN 0.130 nan 8.270 nan 0.000 0.438 37 K N -1.049 119.368 120.400 0.030 0.000 2.288 37 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 37 K C 0.685 177.313 176.600 0.047 0.000 1.048 37 K CA 0.935 57.238 56.287 0.027 0.000 0.956 37 K CB 0.035 32.544 32.500 0.014 0.000 0.746 37 K HN 0.421 nan 8.250 nan 0.000 0.461 38 G N 1.399 110.241 108.800 0.070 0.000 2.132 38 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.228 38 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.228 38 G C -0.540 174.465 174.900 0.175 0.000 1.000 38 G CA -0.257 44.914 45.100 0.118 0.000 0.693 38 G HN 0.125 nan 8.290 nan 0.000 0.515 39 R N -0.473 120.101 120.500 0.122 0.000 2.486 39 R HA 0.063 4.403 4.340 -0.000 0.000 0.303 39 R C 1.374 177.839 176.300 0.274 0.000 0.958 39 R CA -0.348 55.828 56.100 0.127 0.000 1.077 39 R CB 0.008 30.353 30.300 0.076 0.000 0.921 39 R HN 0.406 nan 8.270 nan 0.000 0.406 40 W N 2.641 123.947 121.300 0.010 0.000 2.335 40 W HA -0.135 4.525 4.660 -0.000 0.000 0.311 40 W C 0.641 177.172 176.519 0.020 0.000 1.213 40 W CA 0.799 58.152 57.345 0.013 0.000 1.274 40 W CB -0.340 29.124 29.460 0.008 0.000 1.148 40 W HN 0.256 nan 8.180 nan 0.000 0.498 41 R N 0.751 121.408 120.500 0.261 0.000 2.229 41 R HA 0.238 4.578 4.340 -0.000 0.000 0.328 41 R C 1.094 177.471 176.300 0.128 0.000 1.009 41 R CA -0.179 56.019 56.100 0.162 0.000 0.864 41 R CB 0.829 31.205 30.300 0.127 0.000 1.085 41 R HN -0.032 nan 8.270 nan 0.000 0.453 42 L N 0.975 122.278 121.223 0.133 0.000 2.492 42 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 42 L C 0.035 176.967 176.870 0.104 0.000 1.132 42 L CA 0.968 55.879 54.840 0.119 0.000 0.850 42 L CB 0.235 42.391 42.059 0.161 0.000 0.966 42 L HN 0.635 nan 8.230 nan 0.000 0.454 43 T N -1.097 113.526 114.554 0.116 0.000 3.012 43 T HA 0.274 4.624 4.350 -0.000 0.000 0.330 43 T C -2.534 172.230 174.700 0.106 0.000 1.321 43 T CA -0.899 61.272 62.100 0.119 0.000 1.067 43 T CB 2.165 71.142 68.868 0.182 0.000 1.235 43 T HN -0.270 nan 8.240 nan 0.000 0.479 44 P HA 0.168 nan 4.420 nan 0.000 0.255 44 P C -0.896 176.470 177.300 0.110 0.000 1.151 44 P CA 0.005 63.161 63.100 0.093 0.000 0.767 44 P CB 0.027 31.813 31.700 0.143 0.000 0.736 45 A N 4.029 126.903 122.820 0.090 0.000 2.395 45 A HA 0.430 4.750 4.320 -0.000 0.000 0.286 45 A C -0.018 177.622 177.584 0.094 0.000 1.193 45 A CA -0.028 52.062 52.037 0.088 0.000 0.852 45 A CB -0.056 18.990 19.000 0.076 0.000 1.118 45 A HN 0.379 nan 8.150 nan 0.000 0.524 46 V N 3.947 123.916 119.914 0.092 0.000 2.876 46 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 46 V C -0.178 175.955 176.094 0.065 0.000 1.085 46 V CA -0.834 61.519 62.300 0.088 0.000 0.945 46 V CB 2.044 33.927 31.823 0.100 0.000 1.017 46 V HN 1.130 nan 8.190 nan 0.000 0.428 47 R N 2.375 122.908 120.500 0.055 0.000 2.629 47 R HA 0.833 5.173 4.340 -0.000 0.000 0.266 47 R C -1.748 174.571 176.300 0.032 0.000 1.051 47 R CA -1.133 54.990 56.100 0.039 0.000 0.895 47 R CB 2.397 32.718 30.300 0.034 0.000 1.246 47 R HN 0.578 nan 8.270 nan 0.000 0.459 48 K N -0.096 120.318 120.400 0.024 0.000 2.536 48 K HA 0.935 5.255 4.320 -0.000 0.000 0.269 48 K C -0.879 175.728 176.600 0.012 0.000 0.965 48 K CA -0.760 55.538 56.287 0.018 0.000 0.860 48 K CB 2.073 34.583 32.500 0.016 0.000 1.423 48 K HN 1.033 nan 8.250 nan 0.000 0.438 49 R N 0.000 120.506 120.500 0.010 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535