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 1zav_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKF 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 T N 0.189 114.743 114.554 -0.000 0.000 2.788 2 T HA 0.591 4.942 4.350 0.001 0.000 0.287 2 T C 1.849 176.547 174.700 -0.004 0.000 1.007 2 T CA -0.258 61.841 62.100 -0.002 0.000 1.005 2 T CB 1.181 70.048 68.868 -0.002 0.000 1.012 2 T HN 0.417 nan 8.240 nan 0.000 0.530 3 I N 1.033 121.599 120.570 -0.006 0.000 2.163 3 I HA -0.208 3.962 4.170 0.001 0.000 0.243 3 I C 2.007 178.120 176.117 -0.006 0.000 1.085 3 I CA 1.404 62.699 61.300 -0.008 0.000 1.347 3 I CB -0.137 37.857 38.000 -0.011 0.000 1.044 3 I HN 0.606 nan 8.210 nan 0.000 0.408 4 D N 0.509 120.906 120.400 -0.005 0.000 2.178 4 D HA -0.165 4.475 4.640 0.001 0.000 0.201 4 D C 2.092 178.391 176.300 -0.002 0.000 0.980 4 D CA 1.083 55.081 54.000 -0.004 0.000 0.842 4 D CB -0.200 40.598 40.800 -0.003 0.000 0.948 4 D HN 0.448 nan 8.370 nan 0.000 0.472 5 E N -0.051 120.148 120.200 -0.002 0.000 2.152 5 E HA -0.035 4.316 4.350 0.001 0.000 0.192 5 E C 2.198 178.798 176.600 0.001 0.000 0.983 5 E CA 0.274 56.674 56.400 0.000 0.000 0.818 5 E CB 0.116 29.817 29.700 0.001 0.000 0.758 5 E HN 0.320 nan 8.360 nan 0.000 0.467 6 I N 0.956 121.526 120.570 -0.000 0.000 2.252 6 I HA -0.239 3.932 4.170 0.001 0.000 0.245 6 I C 2.300 178.417 176.117 0.000 0.000 1.102 6 I CA 0.987 62.287 61.300 0.000 0.000 1.385 6 I CB -0.138 37.861 38.000 -0.002 0.000 1.064 6 I HN 0.095 nan 8.210 nan 0.000 0.414 7 I N 0.502 121.071 120.570 -0.002 0.000 2.252 7 I HA -0.278 3.892 4.170 0.001 0.000 0.245 7 I C 2.585 178.702 176.117 -0.000 0.000 1.102 7 I CA 1.378 62.677 61.300 -0.002 0.000 1.385 7 I CB -0.353 37.644 38.000 -0.004 0.000 1.064 7 I HN 0.290 nan 8.210 nan 0.000 0.414 8 E N 1.208 121.408 120.200 0.000 0.000 2.077 8 E HA -0.237 4.113 4.350 0.001 0.000 0.193 8 E C 2.287 178.889 176.600 0.002 0.000 0.989 8 E CA 1.286 57.686 56.400 0.001 0.000 0.800 8 E CB 0.005 29.706 29.700 0.001 0.000 0.746 8 E HN 0.486 nan 8.360 nan 0.000 0.452 9 A N 0.860 123.682 122.820 0.003 0.000 1.933 9 A HA -0.146 4.174 4.320 0.001 0.000 0.218 9 A C 2.110 179.697 177.584 0.005 0.000 1.175 9 A CA 1.078 53.118 52.037 0.004 0.000 0.628 9 A CB -0.500 18.504 19.000 0.006 0.000 0.814 9 A HN 0.298 nan 8.150 nan 0.000 0.444 10 I N -0.276 120.297 120.570 0.005 0.000 2.252 10 I HA -0.238 3.933 4.170 0.001 0.000 0.245 10 I C 2.302 178.421 176.117 0.004 0.000 1.102 10 I CA 1.455 62.758 61.300 0.005 0.000 1.385 10 I CB -0.439 37.564 38.000 0.004 0.000 1.064 10 I HN 0.433 nan 8.210 nan 0.000 0.414 11 E N 0.935 121.137 120.200 0.003 0.000 2.265 11 E HA -0.207 4.143 4.350 0.001 0.000 0.196 11 E C 1.741 178.342 176.600 0.003 0.000 0.996 11 E CA 0.878 57.279 56.400 0.002 0.000 0.832 11 E CB -0.056 29.645 29.700 0.001 0.000 0.756 11 E HN 0.474 nan 8.360 nan 0.000 0.491 12 K N 0.329 120.731 120.400 0.003 0.000 2.426 12 K HA 0.121 4.441 4.320 0.001 0.000 0.193 12 K C 0.507 177.110 176.600 0.004 0.000 1.028 12 K CA -0.033 56.256 56.287 0.003 0.000 1.047 12 K CB 0.288 32.790 32.500 0.003 0.000 0.821 12 K HN 0.044 nan 8.250 nan 0.000 0.513 13 L N 1.692 122.917 121.223 0.005 0.000 2.453 13 L HA 0.067 4.408 4.340 0.001 0.000 0.261 13 L C 0.994 177.867 176.870 0.005 0.000 1.179 13 L CA -0.400 54.444 54.840 0.005 0.000 0.813 13 L CB 0.592 42.655 42.059 0.007 0.000 1.110 13 L HN 0.171 nan 8.230 nan 0.000 0.466 14 T N -1.770 112.786 114.554 0.005 0.000 2.849 14 T HA 0.192 4.542 4.350 0.001 0.000 0.284 14 T C 1.190 175.893 174.700 0.005 0.000 1.004 14 T CA -0.929 61.174 62.100 0.004 0.000 1.021 14 T CB 1.398 70.268 68.868 0.004 0.000 1.013 14 T HN 0.261 nan 8.240 nan 0.000 0.527 15 V N 1.535 121.452 119.914 0.004 0.000 2.407 15 V HA -0.163 3.957 4.120 0.001 0.000 0.248 15 V C 2.993 179.090 176.094 0.005 0.000 1.055 15 V CA 2.199 64.502 62.300 0.005 0.000 1.049 15 V CB -1.167 30.658 31.823 0.004 0.000 0.662 15 V HN 1.025 nan 8.190 nan 0.000 0.455 16 S N -0.506 115.197 115.700 0.005 0.000 2.368 16 S HA -0.233 4.237 4.470 0.001 0.000 0.225 16 S C 1.955 176.558 174.600 0.006 0.000 1.030 16 S CA 1.707 59.910 58.200 0.005 0.000 0.999 16 S CB -0.239 62.963 63.200 0.004 0.000 0.844 16 S HN 0.707 nan 8.310 nan 0.000 0.459 17 E N 0.436 120.639 120.200 0.006 0.000 2.106 17 E HA -0.100 4.251 4.350 0.001 0.000 0.192 17 E C 2.058 178.664 176.600 0.010 0.000 0.984 17 E CA 0.714 57.119 56.400 0.008 0.000 0.806 17 E CB -0.186 29.518 29.700 0.007 0.000 0.750 17 E HN 0.253 nan 8.360 nan 0.000 0.458 18 L N 1.113 122.341 121.223 0.009 0.000 2.017 18 L HA -0.126 4.214 4.340 0.001 0.000 0.208 18 L C 2.200 179.078 176.870 0.012 0.000 1.073 18 L CA 2.089 56.935 54.840 0.011 0.000 0.745 18 L CB -0.730 41.335 42.059 0.009 0.000 0.894 18 L HN 0.038 nan 8.230 nan 0.000 0.432 19 A N -0.903 121.923 122.820 0.010 0.000 1.940 19 A HA -0.246 4.075 4.320 0.001 0.000 0.219 19 A C 2.251 179.842 177.584 0.012 0.000 1.176 19 A CA 1.786 53.829 52.037 0.011 0.000 0.631 19 A CB -0.675 18.330 19.000 0.008 0.000 0.814 19 A HN 0.550 nan 8.150 nan 0.000 0.446 20 E N -0.324 119.883 120.200 0.012 0.000 2.107 20 E HA -0.113 4.238 4.350 0.001 0.000 0.191 20 E C 1.774 178.385 176.600 0.017 0.000 0.982 20 E CA 1.030 57.437 56.400 0.012 0.000 0.809 20 E CB -0.390 29.315 29.700 0.009 0.000 0.756 20 E HN 0.450 nan 8.360 nan 0.000 0.459 21 L N -0.332 120.903 121.223 0.020 0.000 2.046 21 L HA -0.096 4.244 4.340 0.001 0.000 0.208 21 L C 2.115 179.007 176.870 0.038 0.000 1.077 21 L CA 1.450 56.307 54.840 0.029 0.000 0.747 21 L CB -0.627 41.448 42.059 0.027 0.000 0.896 21 L HN 0.062 nan 8.230 nan 0.000 0.432 22 V N 0.019 119.951 119.914 0.031 0.000 2.343 22 V HA -0.260 3.860 4.120 0.001 0.000 0.247 22 V C 2.791 178.909 176.094 0.038 0.000 1.051 22 V CA 1.913 64.234 62.300 0.036 0.000 1.036 22 V CB -0.870 30.968 31.823 0.025 0.000 0.654 22 V HN 0.449 nan 8.190 nan 0.000 0.451 23 K N 0.563 120.980 120.400 0.027 0.000 2.057 23 K HA -0.171 4.150 4.320 0.001 0.000 0.207 23 K C 2.160 178.773 176.600 0.021 0.000 1.049 23 K CA 1.594 57.894 56.287 0.021 0.000 0.931 23 K CB -0.247 32.260 32.500 0.012 0.000 0.714 23 K HN 0.449 nan 8.250 nan 0.000 0.440 24 K N 0.248 120.662 120.400 0.023 0.000 2.097 24 K HA -0.028 4.293 4.320 0.001 0.000 0.205 24 K C 2.258 178.879 176.600 0.035 0.000 1.050 24 K CA 0.881 57.177 56.287 0.015 0.000 0.938 24 K CB -0.063 32.448 32.500 0.017 0.000 0.718 24 K HN 0.076 nan 8.250 nan 0.000 0.442 25 L N 1.002 122.281 121.223 0.093 0.000 2.056 25 L HA -0.193 4.148 4.340 0.001 0.000 0.207 25 L C 2.200 179.188 176.870 0.196 0.000 1.078 25 L CA 1.367 56.333 54.840 0.211 0.000 0.749 25 L CB -0.350 41.823 42.059 0.190 0.000 0.901 25 L HN 0.234 nan 8.230 nan 0.000 0.433 26 E N -0.011 120.251 120.200 0.104 0.000 2.077 26 E HA -0.224 4.126 4.350 0.001 0.000 0.193 26 E C 1.758 178.380 176.600 0.037 0.000 0.989 26 E CA 1.345 57.792 56.400 0.078 0.000 0.800 26 E CB -0.058 29.669 29.700 0.046 0.000 0.746 26 E HN 0.441 nan 8.360 nan 0.000 0.452 27 D N 0.546 120.946 120.400 -0.001 0.000 2.097 27 D HA -0.164 4.476 4.640 0.001 0.000 0.195 27 D C 1.842 178.077 176.300 -0.109 0.000 0.989 27 D CA 1.166 55.141 54.000 -0.042 0.000 0.827 27 D CB -0.118 40.655 40.800 -0.045 0.000 0.966 27 D HN 0.044 nan 8.370 nan 0.000 0.456 28 K N -1.107 119.171 120.400 -0.204 0.000 2.062 28 K HA -0.058 4.263 4.320 0.001 0.000 0.205 28 K C 0.290 176.515 176.600 -0.624 0.000 1.051 28 K CA 0.727 56.715 56.287 -0.497 0.000 0.941 28 K CB 0.128 32.160 32.500 -0.779 0.000 0.719 28 K HN 0.010 nan 8.250 nan 0.000 0.440 29 F N 0.000 119.950 119.950 -0.000 0.000 0.000 29 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 29 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 29 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 29 F HN 0.000 nan 8.300 nan 0.000 0.000