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 2o0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE YVLWKRKRMI FI 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 Y HA 0.000 4.489 4.550 -0.101 0.000 0.201 1 Y C 0.000 175.783 175.900 -0.195 0.000 1.272 1 Y CA 0.000 58.031 58.100 -0.116 0.000 1.940 1 Y CB 0.000 38.404 38.460 -0.093 0.000 1.050 2 V N 2.090 121.777 119.914 -0.378 0.000 4.131 2 V HA -0.018 3.672 4.120 -0.716 0.000 0.262 2 V C -0.639 174.707 176.094 -1.246 0.000 0.852 2 V CA 0.313 62.137 62.300 -0.794 0.000 0.830 2 V CB 0.665 31.884 31.823 -1.006 0.000 1.159 2 V HN 0.122 8.379 8.190 0.111 0.000 0.384 3 L N -7.753 112.849 121.223 -1.036 0.000 2.854 3 L HA 0.333 4.323 4.340 -0.584 0.000 0.249 3 L C -0.639 176.138 176.870 -0.156 0.000 1.091 3 L CA 0.945 55.421 54.840 -0.608 0.000 0.935 3 L CB 1.338 43.066 42.059 -0.551 0.000 1.367 3 L HN 0.097 7.384 8.230 -1.571 0.000 0.524 4 W N -6.786 114.583 121.300 0.115 0.000 2.570 4 W HA 0.298 5.016 4.660 0.097 0.000 0.410 4 W C -1.222 175.335 176.519 0.064 0.000 0.889 4 W CA -2.245 55.151 57.345 0.085 0.000 2.386 4 W CB -0.086 29.393 29.460 0.031 0.000 1.228 4 W HN -0.676 6.707 8.180 -1.327 0.000 0.692 5 K N 1.095 121.798 120.400 0.506 0.000 2.366 5 K HA -0.153 4.424 4.320 0.428 0.000 0.198 5 K C 1.830 178.497 176.600 0.113 0.000 1.044 5 K CA 2.186 58.666 56.287 0.322 0.000 0.973 5 K CB -0.453 32.159 32.500 0.186 0.000 0.767 5 K HN -0.254 8.221 8.250 0.491 0.070 0.475 6 R N -1.040 119.515 120.500 0.092 0.000 2.148 6 R HA -0.290 4.021 4.340 -0.049 0.000 0.230 6 R C 1.616 177.941 176.300 0.043 0.000 1.120 6 R CA 2.623 58.739 56.100 0.026 0.000 0.902 6 R CB -0.132 30.200 30.300 0.053 0.000 0.839 6 R HN 0.129 8.456 8.270 0.166 0.042 0.431 7 K N -6.560 113.887 120.400 0.078 0.000 2.726 7 K HA 0.107 4.459 4.320 0.054 0.000 0.189 7 K C 1.571 178.219 176.600 0.080 0.000 1.691 7 K CA 0.511 56.837 56.287 0.065 0.000 1.250 7 K CB 0.062 32.592 32.500 0.051 0.000 1.705 7 K HN -0.185 8.132 8.250 0.111 0.000 0.606 8 R N 0.947 121.507 120.500 0.100 0.000 2.174 8 R HA -0.273 4.112 4.340 0.075 0.000 0.253 8 R C 1.039 177.362 176.300 0.039 0.000 1.165 8 R CA 2.680 58.830 56.100 0.084 0.000 0.984 8 R CB -0.115 30.260 30.300 0.126 0.000 0.873 8 R HN 0.273 8.615 8.270 0.119 0.000 0.456 9 M N -2.764 116.814 119.600 -0.036 0.000 3.002 9 M HA 0.091 4.583 4.480 0.021 0.000 0.398 9 M C -0.511 175.536 176.300 -0.421 0.000 1.366 9 M CA -0.992 54.086 55.300 -0.370 0.000 0.824 9 M CB 0.007 32.028 32.600 -0.965 0.000 1.414 9 M HN -0.540 7.743 8.290 0.047 0.036 0.501 10 I N 1.267 121.828 120.570 -0.015 0.000 2.322 10 I HA -0.634 3.543 4.170 0.012 0.000 0.235 10 I C 1.905 178.008 176.117 -0.023 0.000 0.967 10 I CA 4.257 65.576 61.300 0.031 0.000 1.260 10 I CB -0.212 37.857 38.000 0.116 0.000 0.968 10 I HN 0.114 8.256 8.210 0.071 0.111 0.398 11 F N -3.870 116.075 119.950 -0.009 0.000 2.063 11 F HA -0.295 4.232 4.527 0.001 0.000 0.298 11 F C 0.228 176.037 175.800 0.015 0.000 1.105 11 F CA 1.177 59.172 58.000 -0.008 0.000 1.215 11 F CB -0.271 38.709 39.000 -0.034 0.000 0.972 11 F HN -0.361 8.315 8.300 0.627 0.000 0.483 12 I N 0.000 119.906 120.570 -1.107 0.000 2.984 12 I HA 0.000 4.043 4.170 -0.211 0.000 0.288 12 I CA 0.000 60.946 61.300 -0.590 0.000 1.566 12 I CB 0.000 37.813 38.000 -0.312 0.000 1.214 12 I HN 0.000 6.556 8.210 -2.632 0.075 0.494