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 3d36_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKHLSDELLI ESYFKAKELN LSPEFIELIE KEIQRRSLTH KI 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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 0.552 120.879 120.400 -0.122 0.000 2.283 2 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 2 K C 1.068 177.486 176.600 -0.302 0.000 1.048 2 K CA 1.223 57.360 56.287 -0.249 0.000 0.948 2 K CB -0.112 32.169 32.500 -0.365 0.000 0.742 2 K HN 0.601 nan 8.250 nan 0.000 0.458 3 H N 0.013 119.087 119.070 0.007 0.000 2.563 3 H HA 0.137 4.693 4.556 -0.000 0.000 0.264 3 H C 0.547 175.881 175.328 0.011 0.000 0.957 3 H CA 0.020 56.073 56.048 0.009 0.000 1.173 3 H CB 0.169 29.938 29.762 0.011 0.000 1.420 3 H HN 0.041 nan 8.280 nan 0.000 0.551 4 L N 2.785 124.061 121.223 0.089 0.000 2.490 4 L HA -0.028 4.312 4.340 -0.000 0.000 0.274 4 L C 1.077 177.970 176.870 0.037 0.000 1.201 4 L CA -0.165 54.711 54.840 0.060 0.000 0.869 4 L CB 0.484 42.568 42.059 0.043 0.000 1.123 4 L HN 0.189 nan 8.230 nan 0.000 0.484 5 S N 0.924 116.647 115.700 0.039 0.000 2.576 5 S HA 0.002 4.472 4.470 -0.000 0.000 0.272 5 S C 0.721 175.330 174.600 0.014 0.000 1.352 5 S CA -0.716 57.500 58.200 0.027 0.000 1.021 5 S CB 0.944 64.163 63.200 0.030 0.000 0.887 5 S HN 0.602 nan 8.310 nan 0.000 0.542 6 D N 0.976 121.379 120.400 0.006 0.000 2.133 6 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 6 D C 1.748 178.051 176.300 0.005 0.000 0.997 6 D CA 1.883 55.879 54.000 -0.007 0.000 0.840 6 D CB -0.425 40.370 40.800 -0.008 0.000 0.947 6 D HN 0.895 nan 8.370 nan 0.000 0.452 7 E N -0.213 119.999 120.200 0.020 0.000 2.038 7 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 7 E C 2.043 178.673 176.600 0.049 0.000 1.000 7 E CA 0.634 57.055 56.400 0.036 0.000 0.803 7 E CB -0.092 29.628 29.700 0.034 0.000 0.750 7 E HN 0.081 nan 8.360 nan 0.000 0.448 8 L N 0.754 122.004 121.223 0.044 0.000 2.156 8 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 8 L C 2.211 179.115 176.870 0.056 0.000 1.095 8 L CA 1.167 56.040 54.840 0.054 0.000 0.770 8 L CB -0.581 41.509 42.059 0.051 0.000 0.914 8 L HN 0.300 nan 8.230 nan 0.000 0.439 9 L N -0.674 120.568 121.223 0.032 0.000 2.017 9 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 9 L C 2.315 179.194 176.870 0.016 0.000 1.073 9 L CA 1.823 56.669 54.840 0.009 0.000 0.745 9 L CB -0.605 41.435 42.059 -0.030 0.000 0.894 9 L HN 0.195 nan 8.230 nan 0.000 0.432 10 I N -0.205 120.378 120.570 0.023 0.000 2.252 10 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 10 I C 2.550 178.790 176.117 0.205 0.000 1.102 10 I CA 1.420 62.754 61.300 0.058 0.000 1.385 10 I CB -1.324 36.726 38.000 0.083 0.000 1.064 10 I HN 0.506 nan 8.210 nan 0.000 0.414 11 E N 0.951 121.263 120.200 0.187 0.000 2.085 11 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 11 E C 2.292 179.000 176.600 0.180 0.000 0.994 11 E CA 1.818 58.341 56.400 0.204 0.000 0.801 11 E CB 0.201 29.977 29.700 0.127 0.000 0.743 11 E HN 0.367 nan 8.360 nan 0.000 0.453 12 S N -0.232 115.547 115.700 0.133 0.000 2.368 12 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 12 S C 1.585 176.247 174.600 0.104 0.000 1.030 12 S CA 1.171 59.446 58.200 0.124 0.000 0.999 12 S CB -0.494 62.776 63.200 0.118 0.000 0.844 12 S HN 0.436 nan 8.310 nan 0.000 0.459 13 Y N 1.611 121.858 120.300 -0.088 0.000 2.097 13 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 13 Y C 1.778 177.556 175.900 -0.203 0.000 1.152 13 Y CA 1.424 59.385 58.100 -0.233 0.000 1.136 13 Y CB -0.661 37.544 38.460 -0.424 0.000 0.975 13 Y HN 0.233 nan 8.280 nan 0.000 0.498 14 F N 0.310 120.231 119.950 -0.047 0.000 2.234 14 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 14 F C 2.282 178.019 175.800 -0.105 0.000 1.087 14 F CA 1.424 59.344 58.000 -0.133 0.000 1.340 14 F CB -0.243 38.764 39.000 0.011 0.000 1.031 14 F HN -0.068 nan 8.300 nan 0.000 0.500 15 K N 0.207 120.684 120.400 0.130 0.000 2.097 15 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 15 K C 2.299 178.926 176.600 0.045 0.000 1.050 15 K CA 1.028 57.365 56.287 0.083 0.000 0.938 15 K CB -0.371 32.184 32.500 0.092 0.000 0.718 15 K HN 0.204 nan 8.250 nan 0.000 0.442 16 A N 1.855 124.693 122.820 0.030 0.000 1.902 16 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 16 A C 1.845 179.410 177.584 -0.032 0.000 1.181 16 A CA 1.483 53.553 52.037 0.054 0.000 0.623 16 A CB -0.247 18.838 19.000 0.141 0.000 0.818 16 A HN 0.174 nan 8.150 nan 0.000 0.443 17 K N -0.340 119.969 120.400 -0.152 0.000 2.057 17 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 17 K C 1.955 178.529 176.600 -0.044 0.000 1.050 17 K CA 1.525 57.727 56.287 -0.141 0.000 0.935 17 K CB -0.184 32.168 32.500 -0.246 0.000 0.715 17 K HN 0.611 nan 8.250 nan 0.000 0.439 18 E N 0.817 121.011 120.200 -0.011 0.000 2.077 18 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 18 E C 1.763 178.366 176.600 0.004 0.000 0.989 18 E CA 0.888 57.292 56.400 0.008 0.000 0.800 18 E CB -0.011 29.703 29.700 0.023 0.000 0.746 18 E HN 0.249 nan 8.360 nan 0.000 0.452 19 L N 0.722 121.948 121.223 0.006 0.000 2.599 19 L HA 0.015 4.355 4.340 -0.000 0.000 0.230 19 L C -0.060 176.811 176.870 0.002 0.000 1.141 19 L CA -0.131 54.712 54.840 0.005 0.000 0.877 19 L CB -0.317 41.746 42.059 0.007 0.000 1.009 19 L HN 0.124 nan 8.230 nan 0.000 0.447 20 N N 0.860 119.560 118.700 0.001 0.000 2.725 20 N HA -0.171 4.568 4.740 -0.000 0.000 0.251 20 N C -0.101 175.418 175.510 0.014 0.000 1.031 20 N CA 0.685 53.737 53.050 0.002 0.000 0.720 20 N CB -1.563 36.925 38.487 0.001 0.000 0.930 20 N HN 0.264 nan 8.380 nan 0.000 0.543 21 L N -0.469 120.774 121.223 0.033 0.000 2.468 21 L HA 0.118 4.458 4.340 -0.000 0.000 0.253 21 L C 1.471 178.389 176.870 0.080 0.000 1.237 21 L CA -0.148 54.726 54.840 0.056 0.000 0.823 21 L CB 0.134 42.265 42.059 0.119 0.000 1.124 21 L HN 0.304 nan 8.230 nan 0.000 0.504 22 S N 0.744 116.498 115.700 0.089 0.000 2.563 22 S HA 0.023 4.493 4.470 -0.000 0.000 0.294 22 S C -1.544 173.123 174.600 0.112 0.000 1.279 22 S CA -0.942 57.312 58.200 0.090 0.000 1.069 22 S CB 0.660 63.914 63.200 0.091 0.000 0.828 22 S HN 0.351 nan 8.310 nan 0.000 0.497 23 P HA -0.077 nan 4.420 nan 0.000 0.218 23 P C 0.884 178.218 177.300 0.056 0.000 1.148 23 P CA 1.171 64.300 63.100 0.048 0.000 0.822 23 P CB 0.094 31.812 31.700 0.031 0.000 0.784 24 E N -1.756 118.488 120.200 0.074 0.000 2.106 24 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 24 E C 1.652 178.319 176.600 0.111 0.000 0.984 24 E CA 0.807 57.252 56.400 0.074 0.000 0.806 24 E CB -0.971 28.772 29.700 0.072 0.000 0.750 24 E HN 0.227 nan 8.360 nan 0.000 0.458 25 F N 0.734 120.684 119.950 0.001 0.000 2.146 25 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 25 F C 1.770 177.578 175.800 0.012 0.000 1.096 25 F CA 1.083 59.086 58.000 0.003 0.000 1.275 25 F CB -0.112 38.887 39.000 -0.002 0.000 1.008 25 F HN -0.061 nan 8.300 nan 0.000 0.480 26 I N 0.234 120.776 120.570 -0.047 0.000 2.226 26 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 26 I C 2.357 178.428 176.117 -0.077 0.000 1.100 26 I CA 1.756 62.991 61.300 -0.107 0.000 1.374 26 I CB -0.525 37.457 38.000 -0.031 0.000 1.057 26 I HN 0.164 nan 8.210 nan 0.000 0.413 27 E N 1.534 121.706 120.200 -0.047 0.000 2.110 27 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 27 E C 2.169 178.717 176.600 -0.087 0.000 0.988 27 E CA 1.334 57.708 56.400 -0.043 0.000 0.804 27 E CB -0.263 29.427 29.700 -0.016 0.000 0.745 27 E HN 0.411 nan 8.360 nan 0.000 0.458 28 L N 0.185 121.335 121.223 -0.121 0.000 2.042 28 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 28 L C 2.501 179.252 176.870 -0.199 0.000 1.076 28 L CA 1.252 56.008 54.840 -0.140 0.000 0.749 28 L CB -0.419 41.567 42.059 -0.121 0.000 0.893 28 L HN 0.271 nan 8.230 nan 0.000 0.432 29 I N -0.445 119.942 120.570 -0.306 0.000 2.179 29 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 29 I C 2.427 178.422 176.117 -0.203 0.000 1.088 29 I CA 1.378 62.522 61.300 -0.260 0.000 1.357 29 I CB -0.387 37.455 38.000 -0.264 0.000 1.051 29 I HN 0.297 nan 8.210 nan 0.000 0.409 30 E N 1.006 121.102 120.200 -0.174 0.000 2.085 30 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 30 E C 2.178 178.676 176.600 -0.171 0.000 0.994 30 E CA 1.356 57.625 56.400 -0.218 0.000 0.801 30 E CB -0.045 29.576 29.700 -0.131 0.000 0.743 30 E HN 0.402 nan 8.360 nan 0.000 0.453 31 K N 0.444 120.769 120.400 -0.124 0.000 2.097 31 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 31 K C 2.123 178.663 176.600 -0.101 0.000 1.049 31 K CA 1.270 57.499 56.287 -0.096 0.000 0.933 31 K CB 0.019 32.476 32.500 -0.072 0.000 0.717 31 K HN -0.046 nan 8.250 nan 0.000 0.442 32 E N 1.244 121.374 120.200 -0.116 0.000 2.106 32 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 32 E C 1.637 178.166 176.600 -0.119 0.000 0.984 32 E CA 1.106 57.441 56.400 -0.108 0.000 0.806 32 E CB -0.096 29.539 29.700 -0.109 0.000 0.750 32 E HN 0.235 nan 8.360 nan 0.000 0.458 33 I N 0.469 120.942 120.570 -0.163 0.000 2.226 33 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 33 I C 2.468 178.499 176.117 -0.143 0.000 1.100 33 I CA 1.390 62.577 61.300 -0.188 0.000 1.374 33 I CB -0.302 37.513 38.000 -0.308 0.000 1.057 33 I HN 0.222 nan 8.210 nan 0.000 0.413 34 Q N 0.083 119.806 119.800 -0.129 0.000 2.119 34 Q HA -0.225 4.114 4.340 -0.000 0.000 0.201 34 Q C 2.338 178.301 176.000 -0.061 0.000 0.972 34 Q CA 1.233 56.984 55.803 -0.087 0.000 0.847 34 Q CB -0.234 28.456 28.738 -0.079 0.000 0.903 34 Q HN 0.404 nan 8.270 nan 0.000 0.433 35 R N 1.061 121.522 120.500 -0.065 0.000 2.096 35 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 35 R C 1.631 177.905 176.300 -0.044 0.000 1.127 35 R CA 1.202 57.271 56.100 -0.051 0.000 0.968 35 R CB 0.108 30.374 30.300 -0.055 0.000 0.861 35 R HN 0.108 nan 8.270 nan 0.000 0.440 36 R N 0.064 120.533 120.500 -0.052 0.000 2.313 36 R HA 0.105 4.444 4.340 -0.000 0.000 0.199 36 R C 0.013 176.302 176.300 -0.018 0.000 0.958 36 R CA 0.542 56.618 56.100 -0.039 0.000 1.047 36 R CB 0.356 30.625 30.300 -0.051 0.000 0.955 36 R HN 0.117 nan 8.270 nan 0.000 0.481 37 S N 0.437 116.128 115.700 -0.015 0.000 3.682 37 S HA -0.131 4.339 4.470 -0.000 0.000 0.354 37 S C 0.311 174.958 174.600 0.079 0.000 1.034 37 S CA 0.500 58.714 58.200 0.023 0.000 1.084 37 S CB -1.367 61.850 63.200 0.028 0.000 0.903 37 S HN 0.406 nan 8.310 nan 0.000 0.470 38 L N -0.143 121.070 121.223 -0.016 0.000 3.168 38 L HA 0.167 4.506 4.340 -0.000 0.000 0.277 38 L C 1.670 178.366 176.870 -0.289 0.000 1.245 38 L CA -0.028 54.718 54.840 -0.157 0.000 1.035 38 L CB 0.163 42.113 42.059 -0.182 0.000 1.399 38 L HN 0.259 nan 8.230 nan 0.000 0.580 39 T N -1.097 113.386 114.554 -0.118 0.000 2.929 39 T HA -0.157 4.193 4.350 -0.000 0.000 0.271 39 T C 1.842 176.481 174.700 -0.102 0.000 1.085 39 T CA 1.300 63.319 62.100 -0.135 0.000 1.125 39 T CB -0.350 68.475 68.868 -0.071 0.000 0.874 39 T HN 0.510 nan 8.240 nan 0.000 0.494 40 H N 0.855 119.897 119.070 -0.046 0.000 2.545 40 H HA 0.117 4.673 4.556 -0.000 0.000 0.282 40 H C 1.498 176.827 175.328 0.002 0.000 1.020 40 H CA 0.665 56.702 56.048 -0.018 0.000 1.243 40 H CB -0.092 29.663 29.762 -0.012 0.000 1.377 40 H HN 0.201 nan 8.280 nan 0.000 0.581 41 K N 0.877 121.039 120.400 -0.396 0.000 2.314 41 K HA 0.206 4.525 4.320 -0.000 0.000 0.198 41 K C 1.361 177.958 176.600 -0.005 0.000 1.045 41 K CA -0.104 56.068 56.287 -0.191 0.000 0.988 41 K CB 0.585 32.937 32.500 -0.246 0.000 0.783 41 K HN 0.324 nan 8.250 nan 0.000 0.484 42 I N 0.000 120.508 120.570 -0.103 0.000 2.984 42 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 42 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 42 I CB 0.000 37.807 38.000 -0.321 0.000 1.214 42 I HN 0.000 nan 8.210 nan 0.000 0.494