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 2rqg_1_A DATA FIRST_RESID 64 DATA SEQUENCE AFSRQLNVNA KPFVPNVHA 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 64 A HA 0.000 4.021 4.320 -0.498 0.000 0.244 64 A C 0.000 177.090 177.584 -0.823 0.000 1.274 64 A CA 0.000 51.602 52.037 -0.724 0.000 0.836 64 A CB 0.000 18.276 19.000 -1.207 0.000 0.831 65 F N -1.612 118.339 119.950 0.000 0.000 2.182 65 F HA 0.253 4.780 4.527 0.000 0.000 0.254 65 F C 1.380 177.180 175.800 0.000 0.000 0.972 65 F CA 0.075 58.075 58.000 0.001 0.000 1.182 65 F CB 0.447 39.448 39.000 0.001 0.000 1.382 65 F HN -0.256 7.903 8.300 -0.235 0.000 0.718 66 S N -1.880 113.975 115.700 0.259 0.000 2.665 66 S HA 0.199 4.728 4.470 0.099 0.000 0.240 66 S C 0.706 175.359 174.600 0.087 0.000 1.081 66 S CA 0.543 58.822 58.200 0.133 0.000 0.887 66 S CB 1.690 64.957 63.200 0.113 0.000 0.805 66 S HN -0.083 8.465 8.310 0.396 0.000 0.486 67 R N -0.310 120.253 120.500 0.105 0.000 5.238 67 R HA 0.084 4.444 4.340 0.034 0.000 0.061 67 R C -1.251 175.086 176.300 0.061 0.000 0.721 67 R CA 0.197 56.333 56.100 0.060 0.000 1.410 67 R CB 0.729 31.060 30.300 0.052 0.000 1.353 67 R HN -0.231 8.145 8.270 0.177 0.000 0.401 68 Q N 0.652 120.510 119.800 0.098 0.000 2.241 68 Q HA 0.325 4.700 4.340 0.058 0.000 0.262 68 Q C -1.544 174.575 176.000 0.199 0.000 1.014 68 Q CA -0.614 55.248 55.803 0.097 0.000 0.885 68 Q CB 1.666 30.445 28.738 0.070 0.000 1.311 68 Q HN -0.089 8.245 8.270 0.106 0.000 0.461 69 L N -1.048 120.284 121.223 0.181 0.000 2.267 69 L HA 0.449 5.124 4.340 0.558 0.000 0.264 69 L C -1.103 175.876 176.870 0.182 0.000 1.021 69 L CA -1.329 53.705 54.840 0.324 0.000 0.861 69 L CB 0.780 42.995 42.059 0.261 0.000 1.443 69 L HN -0.053 8.240 8.230 0.105 0.000 0.475 70 N N -0.393 118.414 118.700 0.178 0.000 2.479 70 N HA 0.071 4.855 4.740 0.073 0.000 0.285 70 N C -0.731 174.827 175.510 0.081 0.000 1.075 70 N CA -0.146 52.961 53.050 0.095 0.000 0.967 70 N CB 0.826 39.353 38.487 0.067 0.000 1.137 70 N HN -0.021 8.515 8.380 0.260 0.000 0.472 71 V N 3.474 123.421 119.914 0.056 0.000 3.174 71 V HA -0.034 4.116 4.120 0.051 0.000 0.254 71 V C -0.289 175.831 176.094 0.042 0.000 1.120 71 V CA 0.072 62.400 62.300 0.047 0.000 1.114 71 V CB 0.589 32.434 31.823 0.036 0.000 0.756 71 V HN 0.467 8.686 8.190 0.049 0.000 0.467 72 N N -0.498 118.225 118.700 0.038 0.000 2.453 72 N HA -0.108 4.649 4.740 0.029 0.000 0.183 72 N C -0.518 175.015 175.510 0.038 0.000 1.041 72 N CA 0.870 53.939 53.050 0.032 0.000 0.900 72 N CB 0.429 38.930 38.487 0.024 0.000 0.961 72 N HN -0.524 8.153 8.380 0.038 -0.274 0.443 73 A N 0.724 123.574 122.820 0.050 0.000 2.553 73 A HA -0.113 4.238 4.320 0.051 0.000 0.258 73 A C -0.240 177.380 177.584 0.061 0.000 1.069 73 A CA 0.416 52.488 52.037 0.059 0.000 0.767 73 A CB -0.195 18.852 19.000 0.078 0.000 0.997 73 A HN -0.429 7.702 8.150 0.055 0.052 0.512 74 K N 4.509 124.942 120.400 0.056 0.000 2.402 74 K HA -0.157 4.192 4.320 0.049 0.000 0.265 74 K C -0.332 176.326 176.600 0.096 0.000 0.978 74 K CA -0.417 55.905 56.287 0.059 0.000 0.913 74 K CB -0.293 32.233 32.500 0.043 0.000 0.954 74 K HN 0.033 8.312 8.250 0.048 0.000 0.511 75 P HA -0.036 4.526 4.420 0.236 0.000 0.199 75 P C -0.572 176.964 177.300 0.394 0.000 1.169 75 P CA 1.237 64.485 63.100 0.248 0.000 0.900 75 P CB 0.471 32.300 31.700 0.215 0.000 0.733 76 F N -5.595 114.363 119.950 0.015 0.000 3.485 76 F HA 0.170 4.706 4.527 0.015 0.000 0.328 76 F C -2.301 173.508 175.800 0.015 0.000 1.111 76 F CA -1.281 56.727 58.000 0.014 0.000 0.847 76 F CB 0.919 39.926 39.000 0.013 0.000 1.558 76 F HN -0.818 7.475 8.300 -0.012 0.000 0.491 77 V N -1.845 118.047 119.914 -0.037 0.000 2.220 77 V HA 0.397 4.365 4.120 -0.253 0.000 0.265 77 V C -1.508 174.500 176.094 -0.144 0.000 1.078 77 V CA -1.756 60.456 62.300 -0.147 0.000 0.872 77 V CB -1.091 30.732 31.823 -0.000 0.000 1.121 77 V HN 0.061 8.441 8.190 0.316 0.000 0.460 78 P HA 0.128 4.674 4.420 0.210 0.000 0.275 78 P C -1.337 175.941 177.300 -0.037 0.000 1.270 78 P CA -0.531 62.460 63.100 -0.181 0.000 0.791 78 P CB 1.494 32.956 31.700 -0.397 0.000 1.089 79 N N -1.330 117.391 118.700 0.036 0.000 2.546 79 N HA 0.107 4.857 4.740 0.016 0.000 0.286 79 N C -1.152 174.380 175.510 0.037 0.000 1.259 79 N CA -0.103 52.966 53.050 0.032 0.000 0.939 79 N CB 0.531 39.045 38.487 0.046 0.000 1.243 79 N HN 0.076 8.506 8.380 0.083 0.000 0.511 80 V N 0.417 120.346 119.914 0.025 0.000 2.347 80 V HA 0.107 4.259 4.120 0.054 0.000 0.280 80 V C -0.447 175.698 176.094 0.085 0.000 1.021 80 V CA 0.193 62.517 62.300 0.041 0.000 0.847 80 V CB 0.396 32.223 31.823 0.007 0.000 0.990 80 V HN -0.225 7.881 8.190 -0.011 0.078 0.444 81 H N 8.699 127.757 119.070 -0.020 0.000 2.311 81 H HA -0.007 4.533 4.556 -0.027 0.000 0.289 81 H C -0.616 174.702 175.328 -0.016 0.000 1.022 81 H CA 0.168 56.204 56.048 -0.020 0.000 1.416 81 H CB 0.862 30.615 29.762 -0.015 0.000 1.480 81 H HN 0.613 8.983 8.280 0.150 0.000 0.609 82 A N 0.000 122.839 122.820 0.032 0.000 2.254 82 A HA 0.000 4.253 4.320 -0.111 0.000 0.244 82 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 82 A CB 0.000 19.006 19.000 0.011 0.000 0.831 82 A HN 0.000 8.237 8.150 0.145 0.000 0.486