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 1bmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSILDIRQGP KEPFRDYVDR FYKTLRAEQA S 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 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 1 C C 0.000 174.988 174.990 -0.004 0.000 1.270 1 C CA 0.000 59.016 59.018 -0.004 0.000 1.963 1 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 2 S N 7.685 123.382 115.700 -0.005 0.000 4.948 2 S HA 0.002 4.469 4.470 -0.005 0.000 0.154 2 S C 0.564 175.161 174.600 -0.006 0.000 1.026 2 S CA -0.112 58.086 58.200 -0.005 0.000 1.308 2 S CB 0.015 63.212 63.200 -0.004 0.000 1.915 2 S HN -0.302 8.005 8.310 -0.005 0.000 0.680 3 I N 2.370 122.937 120.570 -0.005 0.000 2.286 3 I HA -0.129 4.037 4.170 -0.006 0.000 0.245 3 I C -0.000 176.113 176.117 -0.006 0.000 1.104 3 I CA 0.671 61.967 61.300 -0.006 0.000 1.397 3 I CB 0.227 38.224 38.000 -0.005 0.000 1.072 3 I HN -0.117 8.090 8.210 -0.004 0.000 0.417 4 L N -3.106 118.113 121.223 -0.005 0.000 2.376 4 L HA 0.117 4.454 4.340 -0.006 0.000 0.250 4 L C -1.158 175.708 176.870 -0.006 0.000 1.335 4 L CA -0.430 54.407 54.840 -0.005 0.000 1.214 4 L CB -1.931 40.125 42.059 -0.004 0.000 1.395 4 L HN -0.176 8.052 8.230 -0.005 0.000 0.424 5 D N 1.753 122.149 120.400 -0.008 0.000 3.018 5 D HA 0.230 4.865 4.640 -0.008 0.000 0.198 5 D C 0.660 176.953 176.300 -0.011 0.000 1.474 5 D CA 0.561 54.556 54.000 -0.009 0.000 1.429 5 D CB 2.286 43.081 40.800 -0.008 0.000 1.289 5 D HN -0.226 8.056 8.370 -0.008 0.083 0.310 6 I N 2.881 123.444 120.570 -0.013 0.000 2.213 6 I HA 0.075 4.234 4.170 -0.019 0.000 0.295 6 I C -0.154 175.952 176.117 -0.018 0.000 1.172 6 I CA 0.462 61.752 61.300 -0.017 0.000 1.443 6 I CB -0.977 37.012 38.000 -0.017 0.000 1.491 6 I HN -0.028 8.175 8.210 -0.012 0.000 0.652 7 R N 6.168 126.657 120.500 -0.019 0.000 2.127 7 R HA -0.086 4.245 4.340 -0.016 0.000 0.217 7 R C 0.209 176.493 176.300 -0.026 0.000 1.074 7 R CA 0.035 56.123 56.100 -0.018 0.000 0.991 7 R CB 0.842 31.134 30.300 -0.014 0.000 0.895 7 R HN -0.173 7.986 8.270 -0.016 0.102 0.450 8 Q N -2.549 117.230 119.800 -0.035 0.000 2.397 8 Q HA -0.109 4.194 4.340 -0.061 0.000 0.352 8 Q C -1.059 174.905 176.000 -0.059 0.000 1.363 8 Q CA 0.200 55.972 55.803 -0.052 0.000 0.937 8 Q CB -0.554 28.153 28.738 -0.051 0.000 1.084 8 Q HN 0.082 8.333 8.270 -0.032 0.000 0.314 9 G N 0.993 109.752 108.800 -0.067 0.000 3.748 9 G HA2 0.088 3.990 3.960 -0.098 0.000 0.292 9 G HA3 0.088 4.028 3.960 -0.033 0.000 0.292 9 G C -2.907 171.953 174.900 -0.065 0.000 3.340 9 G CA -0.315 44.744 45.100 -0.068 0.000 0.603 9 G HN -0.150 8.101 8.290 -0.063 0.000 0.290 10 P HA 0.386 4.784 4.420 -0.037 0.000 0.271 10 P C -1.100 176.249 177.300 0.081 0.000 1.218 10 P CA -0.342 62.710 63.100 -0.080 0.000 0.780 10 P CB 1.773 33.352 31.700 -0.202 0.000 0.901 11 K N 2.756 123.230 120.400 0.123 0.000 2.641 11 K HA -0.013 4.444 4.320 0.228 0.000 0.222 11 K C 1.555 178.243 176.600 0.146 0.000 1.474 11 K CA 0.743 57.124 56.287 0.157 0.000 0.873 11 K CB 1.142 33.694 32.500 0.087 0.000 1.817 11 K HN 0.173 8.466 8.250 0.073 0.000 0.419 12 E N 0.608 120.866 120.200 0.095 0.000 2.051 12 E HA -0.043 4.351 4.350 0.074 0.000 0.192 12 E C 0.505 177.170 176.600 0.108 0.000 0.991 12 E CA 3.996 60.445 56.400 0.082 0.000 0.799 12 E CB -1.998 27.734 29.700 0.053 0.000 0.748 12 E HN 0.461 8.865 8.360 0.073 0.000 0.449 13 P HA -0.256 4.234 4.420 0.118 0.000 0.216 13 P C -0.071 177.387 177.300 0.264 0.000 1.154 13 P CA 2.417 65.603 63.100 0.143 0.000 0.865 13 P CB -0.355 31.400 31.700 0.092 0.000 0.789 14 F N -5.239 114.765 119.950 0.090 0.000 2.530 14 F HA 0.092 4.776 4.527 0.262 0.000 0.292 14 F C 0.591 176.487 175.800 0.161 0.000 1.109 14 F CA 0.270 58.367 58.000 0.162 0.000 1.450 14 F CB 0.628 39.676 39.000 0.080 0.000 1.114 14 F HN -0.597 7.768 8.300 0.319 0.126 0.560 15 R N -2.402 118.154 120.500 0.094 0.000 2.334 15 R HA 0.102 4.349 4.340 -0.155 0.000 0.212 15 R C 1.626 177.920 176.300 -0.010 0.000 0.897 15 R CA -0.089 55.987 56.100 -0.041 0.000 1.056 15 R CB -0.551 29.733 30.300 -0.027 0.000 1.046 15 R HN 0.302 8.681 8.270 0.181 0.000 0.513 16 D N 0.820 121.251 120.400 0.051 0.000 2.349 16 D HA -0.034 4.620 4.640 0.022 0.000 0.215 16 D C 0.574 176.928 176.300 0.089 0.000 1.016 16 D CA 3.041 57.073 54.000 0.054 0.000 0.870 16 D CB -0.034 40.807 40.800 0.067 0.000 0.917 16 D HN -0.567 7.858 8.370 0.091 0.000 0.524 17 Y N 1.023 121.339 120.300 0.025 0.000 2.153 17 Y HA -0.170 4.414 4.550 0.057 0.000 0.289 17 Y C 0.906 176.816 175.900 0.016 0.000 1.119 17 Y CA 2.629 60.743 58.100 0.024 0.000 1.116 17 Y CB 0.060 38.534 38.460 0.023 0.000 1.004 17 Y HN -0.628 7.621 8.280 0.128 0.108 0.501 18 V N -0.669 118.887 119.914 -0.595 0.000 2.317 18 V HA -0.553 3.141 4.120 -0.709 0.000 0.251 18 V C 1.689 177.685 176.094 -0.163 0.000 1.065 18 V CA 3.885 65.885 62.300 -0.499 0.000 1.049 18 V CB -0.528 31.069 31.823 -0.378 0.000 0.651 18 V HN -0.186 7.663 8.190 -0.385 0.111 0.450 19 D N -2.014 118.325 120.400 -0.102 0.000 2.123 19 D HA -0.214 4.412 4.640 -0.022 0.000 0.200 19 D C 1.839 178.166 176.300 0.045 0.000 0.976 19 D CA 3.640 57.628 54.000 -0.020 0.000 0.831 19 D CB 0.121 40.901 40.800 -0.034 0.000 0.974 19 D HN -0.422 7.840 8.370 -0.127 0.032 0.469 20 R N 0.212 120.726 120.500 0.023 0.000 2.083 20 R HA -0.331 4.033 4.340 0.040 0.000 0.237 20 R C 2.196 178.533 176.300 0.061 0.000 1.137 20 R CA 3.122 59.247 56.100 0.043 0.000 0.951 20 R CB -0.277 30.056 30.300 0.055 0.000 0.851 20 R HN -0.775 7.419 8.270 -0.013 0.068 0.434 21 F N 0.618 120.464 119.950 -0.173 0.000 2.126 21 F HA -0.398 4.066 4.527 -0.105 0.000 0.299 21 F C 1.572 177.325 175.800 -0.077 0.000 1.096 21 F CA 4.165 62.057 58.000 -0.180 0.000 1.255 21 F CB 0.017 38.735 39.000 -0.470 0.000 0.997 21 F HN 0.363 8.663 8.300 0.001 0.000 0.479 22 Y N -0.452 119.810 120.300 -0.062 0.000 2.263 22 Y HA -0.466 4.006 4.550 -0.129 0.000 0.292 22 Y C 1.579 177.418 175.900 -0.101 0.000 1.130 22 Y CA 4.168 62.212 58.100 -0.094 0.000 1.179 22 Y CB 0.274 38.700 38.460 -0.057 0.000 0.998 22 Y HN 0.652 8.931 8.280 0.207 0.125 0.532 23 K N -2.205 118.208 120.400 0.022 0.000 2.366 23 K HA -0.178 4.091 4.320 -0.086 0.000 0.198 23 K C 1.290 177.829 176.600 -0.101 0.000 1.044 23 K CA 0.864 57.122 56.287 -0.048 0.000 0.973 23 K CB -0.830 31.676 32.500 0.011 0.000 0.767 23 K HN -0.038 8.270 8.250 0.096 0.000 0.475 24 T N 1.622 116.103 114.554 -0.121 0.000 2.674 24 T HA -0.254 4.029 4.350 -0.112 0.000 0.265 24 T C 1.698 176.251 174.700 -0.245 0.000 1.039 24 T CA 4.375 66.378 62.100 -0.162 0.000 1.150 24 T CB 0.076 68.852 68.868 -0.154 0.000 0.864 24 T HN -0.170 7.922 8.240 -0.070 0.107 0.427 25 L N 0.539 121.544 121.223 -0.364 0.000 2.083 25 L HA -0.289 3.993 4.340 -0.310 -0.128 0.209 25 L C 0.580 177.262 176.870 -0.314 0.000 1.083 25 L CA 2.598 57.219 54.840 -0.365 0.000 0.752 25 L CB 0.049 41.831 42.059 -0.460 0.000 0.899 25 L HN 0.426 8.290 8.230 -0.432 0.106 0.433 26 R N -3.026 117.274 120.500 -0.333 0.000 2.823 26 R HA -0.033 4.174 4.340 -0.222 0.000 0.250 26 R C -0.331 175.883 176.300 -0.144 0.000 1.332 26 R CA -0.268 55.689 56.100 -0.238 0.000 1.259 26 R CB -1.910 28.238 30.300 -0.254 0.000 1.225 26 R HN 0.379 8.297 8.270 -0.381 0.123 0.545 27 A N -0.395 122.342 122.820 -0.138 0.000 2.211 27 A HA 0.225 4.607 4.320 -0.085 -0.113 0.208 27 A C 1.238 178.761 177.584 -0.101 0.000 1.250 27 A CA 0.944 52.921 52.037 -0.100 0.000 0.935 27 A CB 0.545 19.498 19.000 -0.078 0.000 0.982 27 A HN -0.197 7.612 8.150 -0.177 0.234 0.490 28 E N -0.485 119.638 120.200 -0.128 0.000 2.085 28 E HA -0.386 3.909 4.350 -0.091 0.000 0.194 28 E C 2.231 178.770 176.600 -0.103 0.000 0.994 28 E CA 2.354 58.685 56.400 -0.115 0.000 0.801 28 E CB -0.150 29.465 29.700 -0.142 0.000 0.743 28 E HN -0.230 7.947 8.360 -0.163 0.086 0.453 29 Q N -1.855 117.872 119.800 -0.122 0.000 2.020 29 Q HA -0.140 4.148 4.340 -0.086 0.000 0.198 29 Q C -0.152 175.800 176.000 -0.080 0.000 0.974 29 Q CA 1.943 57.684 55.803 -0.102 0.000 0.829 29 Q CB 1.306 29.969 28.738 -0.125 0.000 0.894 29 Q HN 0.152 8.219 8.270 -0.156 0.109 0.433 30 A N -2.114 120.656 122.820 -0.082 0.000 2.511 30 A HA 0.204 4.493 4.320 -0.052 0.000 0.292 30 A C -1.899 175.650 177.584 -0.059 0.000 1.045 30 A CA -0.292 51.709 52.037 -0.061 0.000 0.870 30 A CB 1.959 20.928 19.000 -0.051 0.000 1.361 30 A HN -0.278 7.812 8.150 -0.099 0.000 0.396 31 S N 0.000 115.671 115.700 -0.049 0.000 2.498 31 S HA 0.000 4.440 4.470 -0.051 0.000 0.327 31 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 31 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 31 S HN 0.000 8.283 8.310 -0.045 0.000 0.517