============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 4 1.000 -3.620 -3.656 -4.115 -99.200 -91.000 HIS 10 0.900 -2.280 5.363 5.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4eA14 ILE 1 HA 0.00 -0.10 0.20 -0.75 4.18 3.53 1m4eA14 ILE 1 HB 0.01 0.02 -0.09 -0.04 1.89 1.79 1m4eA14 ILE 1 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 1m4eA14 ILE 1 HG13 0.01 -0.02 -0.10 -0.04 1.21 1.06 1m4eA14 ILE 1 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 1m4eA14 ILE 1 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1m4eA14 CYS 2 H 0.01 0.08 0.04 -0.55 8.50 8.08 1m4eA14 CYS 2 HA 0.01 0.15 0.22 -0.75 4.58 4.21 1m4eA14 CYS 2 HB2 0.02 -0.01 0.02 -0.04 2.97 2.96 1m4eA14 CYS 2 HB3 0.03 -0.09 -0.42 -0.04 2.97 2.45 1m4eA14 ILE 3 H 0.01 0.49 0.13 -0.55 8.25 8.34 1m4eA14 ILE 3 HA 0.05 0.12 0.55 -0.75 4.18 4.14 1m4eA14 ILE 3 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 1m4eA14 ILE 3 HG12 -0.01 0.17 0.24 -0.04 1.49 1.84 1m4eA14 ILE 3 HG13 -0.03 -0.14 0.31 -0.04 1.21 1.31 1m4eA14 ILE 3 HG23 0.01 0.03 0.02 -0.04 0.93 0.95 1m4eA14 ILE 3 HD13 -0.06 -0.01 0.07 -0.04 0.88 0.83 1m4eA14 PHE 4 H 0.18 0.37 0.19 -0.55 8.34 8.52 1m4eA14 PHE 4 HA -0.01 -0.12 0.15 -0.75 4.62 3.89 1m4eA14 PHE 4 HB2 -0.01 0.07 0.10 -0.04 3.15 3.27 1m4eA14 PHE 4 HB3 -0.01 0.04 0.15 -0.04 3.06 3.20 1m4eA14 PHE 4 HD2 -0.00 -0.03 -0.20 -0.04 7.28 7.01 1m4eA14 PHE 4 HE2 -0.00 0.05 -0.21 -0.04 7.38 7.17 1m4eA14 PHE 4 HZ -0.00 0.06 -0.12 -0.04 7.32 7.22 1m4eA14 CYS 5 H -0.04 0.53 0.13 -0.55 8.50 8.57 1m4eA14 CYS 5 HA -0.18 0.08 0.69 -0.75 4.58 4.41 1m4eA14 CYS 5 HB2 -0.09 0.19 0.33 -0.04 2.97 3.35 1m4eA14 CYS 5 HB3 -0.10 -0.08 0.20 -0.04 2.97 2.95 1m4eA14 CYS 6 H -0.55 0.45 -0.14 -0.55 8.50 7.71 1m4eA14 CYS 6 HA -0.47 0.01 0.62 -0.75 4.58 3.99 1m4eA14 CYS 6 HB2 -1.45 -0.06 -0.02 -0.04 2.97 1.40 1m4eA14 CYS 6 HB3 -0.31 0.05 0.13 -0.04 2.97 2.80 1m4eA14 GLY 7 H -0.15 0.57 -0.50 -0.55 8.43 7.80 1m4eA14 GLY 7 HA2 -0.05 0.34 0.23 -0.51 4.01 4.03 1m4eA14 GLY 7 HA3 -0.06 0.08 0.39 -0.51 4.01 3.91 1m4eA14 CYS 8 H -0.07 -0.05 -0.37 -0.55 8.50 7.47 1m4eA14 CYS 8 HA -0.03 0.14 0.34 -0.75 4.58 4.27 1m4eA14 CYS 8 HB2 -0.03 0.05 0.01 -0.04 2.97 2.96 1m4eA14 CYS 8 HB3 -0.01 -0.15 0.11 -0.04 2.97 2.88 1m4eA14 CYS 9 H 0.07 -0.13 0.01 -0.55 8.50 7.91 1m4eA14 CYS 9 HA -0.01 0.26 0.84 -0.75 4.58 4.91 1m4eA14 CYS 9 HB2 -0.03 0.01 -0.05 -0.04 2.97 2.86 1m4eA14 CYS 9 HB3 0.01 0.07 -0.02 -0.04 2.97 2.98 1m4eA14 HIS 10 H 0.30 -0.12 0.06 -0.55 8.41 8.11 1m4eA14 HIS 10 HA -0.02 0.14 0.45 -0.75 4.63 4.45 1m4eA14 HIS 10 HB2 -0.03 0.04 0.21 -0.04 3.26 3.44 1m4eA14 HIS 10 HB3 -0.02 -0.03 0.21 -0.04 3.20 3.32 1m4eA14 HIS 10 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 1m4eA14 HIS 10 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 1m4eA14 ARG 11 H 0.13 0.05 0.11 -0.55 8.46 8.20 1m4eA14 ARG 11 HA 0.02 0.05 0.40 -0.75 4.34 4.06 1m4eA14 ARG 11 HB2 0.03 -0.00 0.14 -0.04 1.90 2.03 1m4eA14 ARG 11 HB3 0.01 0.11 0.06 -0.04 1.80 1.94 1m4eA14 ARG 11 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 1m4eA14 ARG 11 HG3 0.00 -0.24 0.05 -0.04 1.67 1.44 1m4eA14 ARG 11 HD2 0.01 0.00 0.12 -0.04 3.22 3.31 1m4eA14 ARG 11 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 1m4eA14 SER 12 H -0.00 0.07 0.16 -0.55 8.46 8.14 1m4eA14 SER 12 HA -0.02 0.15 0.41 -0.75 4.49 4.28 1m4eA14 SER 12 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.92 1m4eA14 SER 12 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 1m4eA14 LYS 13 H -0.01 -0.04 -0.07 -0.55 8.42 7.75 1m4eA14 LYS 13 HA -0.01 0.01 0.37 -0.75 4.32 3.94 1m4eA14 LYS 13 HB2 0.01 0.08 -0.02 -0.04 1.87 1.90 1m4eA14 LYS 13 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 1m4eA14 LYS 13 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1m4eA14 LYS 13 HG3 -0.00 -0.14 -0.01 -0.04 1.46 1.27 1m4eA14 LYS 13 HD2 -0.00 -0.04 -0.11 -0.04 1.69 1.50 1m4eA14 LYS 13 HD3 -0.02 0.07 -0.42 -0.04 1.68 1.28 1m4eA14 LYS 13 HE2 0.02 0.09 -0.24 -0.04 2.99 2.81 1m4eA14 LYS 13 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 1m4eA14 CYS 14 H -0.01 0.06 0.17 -0.55 8.50 8.17 1m4eA14 CYS 14 HA -0.24 0.32 0.81 -0.75 4.58 4.73 1m4eA14 CYS 14 HB2 0.08 -0.02 0.11 -0.04 2.97 3.10 1m4eA14 CYS 14 HB3 -0.12 -0.05 -0.06 -0.04 2.97 2.70 1m4eA14 GLY 15 H -0.23 0.22 -0.23 -0.55 8.43 7.65 1m4eA14 GLY 15 HA2 0.33 -0.01 0.37 -0.51 4.01 4.20 1m4eA14 GLY 15 HA3 0.10 0.13 0.26 -0.51 4.01 3.99 1m4eA14 MET 16 H 0.26 0.16 0.06 -0.55 8.47 8.40 1m4eA14 MET 16 HA 0.27 -0.08 0.15 -0.75 4.52 4.10 1m4eA14 MET 16 HB2 0.06 0.03 0.07 -0.04 2.15 2.26 1m4eA14 MET 16 HB3 0.06 -0.00 -0.16 -0.04 2.03 1.89 1m4eA14 MET 16 HG2 0.04 0.02 0.00 -0.04 2.63 2.65 1m4eA14 MET 16 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.55 1m4eA14 MET 16 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 1m4eA14 CYS 17 H 0.06 0.24 -0.46 -0.55 8.50 7.79 1m4eA14 CYS 17 HA 0.00 0.20 0.82 -0.75 4.58 4.84 1m4eA14 CYS 17 HB2 -0.03 0.13 0.31 -0.04 2.97 3.34 1m4eA14 CYS 17 HB3 -0.05 -0.00 0.14 -0.04 2.97 3.02 1m4eA14 CYS 18 H 0.01 0.29 -0.11 -0.55 8.50 8.15 1m4eA14 CYS 18 HA 0.01 -0.02 0.40 -0.75 4.58 4.21 1m4eA14 CYS 18 HB2 0.01 0.07 0.01 -0.04 2.97 3.01 1m4eA14 CYS 18 HB3 0.00 0.03 0.04 -0.04 2.97 3.01 1m4eA14 LYS 19 H 0.00 0.08 0.09 -0.55 8.42 8.03 1m4eA14 LYS 19 HA -0.00 0.03 0.35 -0.75 4.32 3.94 1m4eA14 LYS 19 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 1m4eA14 LYS 19 HB3 -0.00 0.07 0.12 -0.04 1.79 1.94 1m4eA14 LYS 19 HG2 -0.00 -0.02 -0.15 -0.04 1.46 1.25 1m4eA14 LYS 19 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 1m4eA14 LYS 19 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 1m4eA14 LYS 19 HD3 0.00 -0.13 0.04 -0.04 1.68 1.56 1m4eA14 LYS 19 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 1m4eA14 LYS 19 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1m4eA14 THR 20 H -0.00 0.11 0.09 -0.55 8.28 7.93 1m4eA14 THR 20 HA -0.00 0.16 0.27 -0.75 4.39 4.06 1m4eA14 THR 20 HB -0.00 0.01 0.07 -0.04 4.32 4.37 1m4eA14 THR 20 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22