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 2jvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSDFCCPKCQ YQAPDMDTLQ IHVMECIE 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 S HA 0.000 4.422 4.470 -0.080 0.000 0.327 1 S C 0.000 174.545 174.600 -0.091 0.000 1.055 1 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 2 S N 2.031 117.643 115.700 -0.147 0.000 3.667 2 S HA -0.223 4.019 4.470 -0.380 0.000 0.405 2 S C -2.148 172.266 174.600 -0.310 0.000 0.913 2 S CA 0.572 58.628 58.200 -0.240 0.000 1.288 2 S CB 0.094 63.271 63.200 -0.038 0.000 0.905 2 S HN 0.329 8.551 8.310 -0.146 0.000 0.550 3 D N 0.066 120.236 120.400 -0.383 0.000 2.467 3 D HA 0.120 4.666 4.640 -0.157 0.000 0.220 3 D C -0.700 175.395 176.300 -0.342 0.000 1.103 3 D CA -0.160 53.680 54.000 -0.265 0.000 0.886 3 D CB 0.273 40.968 40.800 -0.176 0.000 1.025 3 D HN -0.419 7.721 8.370 -0.384 0.000 0.514 4 F N 4.671 124.588 119.950 -0.054 0.000 2.404 4 F HA 0.126 4.644 4.527 -0.014 0.000 0.359 4 F C -0.502 175.280 175.800 -0.031 0.000 1.134 4 F CA -0.758 57.226 58.000 -0.027 0.000 1.160 4 F CB 0.288 39.285 39.000 -0.005 0.000 1.186 4 F HN 0.740 9.107 8.300 0.112 0.000 0.526 5 C N 2.548 121.912 119.300 0.108 0.000 2.350 5 C HA 0.773 5.466 4.460 0.036 -0.212 0.348 5 C C 0.271 175.336 174.990 0.123 0.000 1.260 5 C CA -3.916 55.144 59.018 0.069 0.000 1.966 5 C CB 0.610 28.362 27.740 0.021 0.000 2.380 5 C HN 0.403 8.684 8.230 0.086 0.000 0.535 6 C N 6.072 125.462 119.300 0.149 0.000 2.555 6 C HA 0.200 4.773 4.460 0.189 0.000 0.385 6 C C 0.080 175.149 174.990 0.132 0.000 1.296 6 C CA -2.555 56.573 59.018 0.182 0.000 1.757 6 C CB -0.742 27.147 27.740 0.249 0.000 2.445 6 C HN 0.942 9.150 8.230 0.142 0.108 0.571 7 P HA 0.118 4.578 4.420 0.067 0.000 0.254 7 P C -1.588 175.755 177.300 0.072 0.000 1.631 7 P CA 0.715 63.861 63.100 0.077 0.000 0.861 7 P CB -1.047 30.691 31.700 0.064 0.000 1.663 8 K N -1.229 119.226 120.400 0.091 0.000 2.574 8 K HA 0.076 4.429 4.320 0.055 0.000 0.215 8 K C -1.227 175.423 176.600 0.084 0.000 1.485 8 K CA -0.033 56.300 56.287 0.076 0.000 1.006 8 K CB 1.806 34.349 32.500 0.072 0.000 1.254 8 K HN 0.227 8.412 8.250 0.116 0.134 0.580 9 C N -2.720 116.649 119.300 0.115 0.000 3.295 9 C HA 0.432 4.940 4.460 0.081 0.000 0.341 9 C C -1.857 173.205 174.990 0.119 0.000 1.418 9 C CA -1.735 57.350 59.018 0.112 0.000 1.240 9 C CB 2.250 30.070 27.740 0.133 0.000 1.562 9 C HN -0.536 7.774 8.230 0.133 0.000 0.457 10 Q N 0.923 120.784 119.800 0.102 0.000 2.513 10 Q HA -0.056 4.324 4.340 0.067 0.000 0.227 10 Q C -1.621 174.457 176.000 0.129 0.000 1.257 10 Q CA 0.108 55.962 55.803 0.085 0.000 0.915 10 Q CB -1.609 27.161 28.738 0.054 0.000 1.507 10 Q HN 0.290 8.615 8.270 0.091 0.000 0.543 11 Y N 5.306 125.573 120.300 -0.055 0.000 2.332 11 Y HA 0.134 4.622 4.550 -0.103 0.000 0.325 11 Y C -2.819 173.011 175.900 -0.116 0.000 1.054 11 Y CA -0.579 57.440 58.100 -0.135 0.000 1.119 11 Y CB 3.073 41.330 38.460 -0.338 0.000 1.168 11 Y HN -0.173 8.163 8.280 0.130 0.022 0.439 12 Q N 7.426 126.939 119.800 -0.478 0.000 2.368 12 Q HA 0.423 4.831 4.340 -0.182 -0.177 0.263 12 Q C -1.724 173.971 176.000 -0.509 0.000 1.009 12 Q CA -2.199 53.398 55.803 -0.343 0.000 0.818 12 Q CB 0.690 29.312 28.738 -0.193 0.000 1.239 12 Q HN 0.143 8.107 8.270 -0.509 0.000 0.464 13 A N 6.284 128.932 122.820 -0.286 0.000 2.310 13 A HA 0.440 4.562 4.320 -0.330 0.000 0.299 13 A C -1.462 176.175 177.584 0.090 0.000 1.147 13 A CA -3.213 48.739 52.037 -0.142 0.000 0.818 13 A CB 0.627 19.677 19.000 0.083 0.000 1.096 13 A HN 1.112 9.097 8.150 -0.088 0.113 0.495 14 P HA 0.125 4.799 4.420 0.127 -0.178 0.221 14 P C -1.421 176.025 177.300 0.242 0.000 1.155 14 P CA 0.293 63.472 63.100 0.132 0.000 0.812 14 P CB 0.592 32.320 31.700 0.046 0.000 0.801 15 D N -2.607 117.859 120.400 0.109 0.000 2.185 15 D HA 0.171 4.805 4.640 -0.009 0.000 0.247 15 D C -0.049 176.032 176.300 -0.365 0.000 1.027 15 D CA -0.547 53.422 54.000 -0.052 0.000 0.861 15 D CB 2.858 43.634 40.800 -0.041 0.000 1.202 15 D HN -0.539 7.877 8.370 0.077 0.000 0.453 16 M N 2.748 121.852 119.600 -0.827 0.000 2.319 16 M HA -0.324 3.354 4.480 -1.337 0.000 0.265 16 M C 0.455 176.521 176.300 -0.390 0.000 1.068 16 M CA 4.305 58.987 55.300 -1.028 0.000 1.118 16 M CB 0.106 32.084 32.600 -1.038 0.000 1.395 16 M HN 0.585 8.484 8.290 -0.650 0.000 0.435 17 D N -0.415 119.840 120.400 -0.243 0.000 2.084 17 D HA -0.197 4.381 4.640 -0.103 0.000 0.194 17 D C 1.688 177.954 176.300 -0.057 0.000 0.990 17 D CA 4.133 58.064 54.000 -0.114 0.000 0.826 17 D CB -1.129 39.627 40.800 -0.074 0.000 0.971 17 D HN 0.301 8.501 8.370 -0.256 0.016 0.453 18 T N 2.186 116.720 114.554 -0.034 0.000 2.720 18 T HA -0.370 4.017 4.350 0.062 0.000 0.268 18 T C 1.622 176.390 174.700 0.112 0.000 1.037 18 T CA 3.733 65.866 62.100 0.055 0.000 1.144 18 T CB -0.253 68.667 68.868 0.088 0.000 0.864 18 T HN -0.309 7.823 8.240 -0.065 0.068 0.444 19 L N 1.077 122.339 121.223 0.065 0.000 2.012 19 L HA -0.366 4.123 4.340 0.249 0.000 0.210 19 L C 1.207 178.142 176.870 0.108 0.000 1.073 19 L CA 3.663 58.581 54.840 0.129 0.000 0.748 19 L CB -0.475 41.625 42.059 0.068 0.000 0.891 19 L HN -0.400 7.807 8.230 -0.037 0.000 0.431 20 Q N -0.788 119.026 119.800 0.023 0.000 2.077 20 Q HA -0.365 3.988 4.340 0.023 0.000 0.206 20 Q C 2.607 178.623 176.000 0.026 0.000 0.989 20 Q CA 2.943 58.755 55.803 0.015 0.000 0.853 20 Q CB -0.483 28.242 28.738 -0.021 0.000 0.907 20 Q HN -0.438 7.813 8.270 -0.033 0.000 0.418 21 I N -1.407 119.181 120.570 0.030 0.000 2.163 21 I HA -0.577 3.591 4.170 -0.003 0.000 0.243 21 I C 1.853 177.978 176.117 0.013 0.000 1.085 21 I CA 4.257 65.568 61.300 0.019 0.000 1.347 21 I CB -0.213 37.803 38.000 0.027 0.000 1.044 21 I HN -0.315 7.911 8.210 0.027 0.000 0.408 22 H N 0.333 119.380 119.070 -0.039 0.000 2.353 22 H HA -0.335 4.134 4.556 -0.145 0.000 0.300 22 H C 2.459 177.737 175.328 -0.084 0.000 1.090 22 H CA 4.253 60.236 56.048 -0.110 0.000 1.327 22 H CB 0.269 29.925 29.762 -0.177 0.000 1.383 22 H HN 0.000 8.386 8.280 0.177 0.000 0.508 23 V N -0.932 119.008 119.914 0.043 0.000 2.407 23 V HA -0.376 3.750 4.120 0.009 0.000 0.248 23 V C 1.221 177.271 176.094 -0.073 0.000 1.055 23 V CA 4.049 66.352 62.300 0.005 0.000 1.049 23 V CB -0.609 31.254 31.823 0.065 0.000 0.662 23 V HN 0.292 8.562 8.190 0.135 0.000 0.455 24 M N -4.690 114.871 119.600 -0.065 0.000 2.492 24 M HA -0.242 4.207 4.480 -0.053 0.000 0.262 24 M C 1.381 177.621 176.300 -0.101 0.000 1.090 24 M CA 2.447 57.708 55.300 -0.065 0.000 1.110 24 M CB 0.043 32.619 32.600 -0.041 0.000 1.407 24 M HN -0.679 7.573 8.290 -0.041 0.013 0.470 25 E N -2.236 117.865 120.200 -0.164 0.000 2.190 25 E HA 0.063 4.332 4.350 -0.135 0.000 0.191 25 E C 0.834 177.287 176.600 -0.246 0.000 0.978 25 E CA 1.002 57.283 56.400 -0.198 0.000 0.839 25 E CB 0.876 30.434 29.700 -0.237 0.000 0.787 25 E HN -0.480 7.624 8.360 -0.183 0.146 0.473 26 C N 1.219 120.315 119.300 -0.340 0.000 3.057 26 C HA 0.019 4.308 4.460 -0.285 0.000 0.563 26 C C 0.703 175.609 174.990 -0.140 0.000 1.129 26 C CA -0.420 58.417 59.018 -0.303 0.000 1.284 26 C CB -2.930 24.555 27.740 -0.425 0.000 1.532 26 C HN 0.117 7.925 8.230 -0.370 0.200 0.631 27 I N 1.485 121.990 120.570 -0.108 0.000 2.852 27 I HA -0.059 4.079 4.170 -0.053 0.000 0.264 27 I C 0.466 176.555 176.117 -0.046 0.000 1.179 27 I CA 1.060 62.322 61.300 -0.063 0.000 1.480 27 I CB 0.437 38.404 38.000 -0.055 0.000 1.111 27 I HN -0.406 7.660 8.210 -0.122 0.071 0.441 28 E N 0.000 120.169 120.200 -0.052 0.000 2.725 28 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 28 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 28 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 28 E HN 0.000 8.317 8.360 -0.071 0.000 0.440