============================================================================= 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 -3.542 -4.305 -3.486 -99.200 -91.000 HIS 10 0.900 0.595 5.427 3.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4eA1 ILE 1 HA 0.01 -0.11 0.19 -0.75 4.18 3.51 1m4eA1 ILE 1 HB 0.01 -0.01 -0.01 -0.04 1.89 1.83 1m4eA1 ILE 1 HG12 0.02 0.03 -0.19 -0.04 1.49 1.31 1m4eA1 ILE 1 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.12 1m4eA1 ILE 1 HG23 -0.00 -0.00 0.02 -0.04 0.93 0.91 1m4eA1 ILE 1 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 1m4eA1 CYS 2 H 0.02 0.04 0.02 -0.55 8.50 8.03 1m4eA1 CYS 2 HA 0.04 0.14 0.35 -0.75 4.58 4.35 1m4eA1 CYS 2 HB2 0.06 -0.08 -0.16 -0.04 2.97 2.74 1m4eA1 CYS 2 HB3 0.05 -0.07 -0.87 -0.04 2.97 2.03 1m4eA1 ILE 3 H 0.05 0.41 0.26 -0.55 8.25 8.41 1m4eA1 ILE 3 HA 0.08 0.13 0.51 -0.75 4.18 4.14 1m4eA1 ILE 3 HB 0.05 -0.01 0.05 -0.04 1.89 1.94 1m4eA1 ILE 3 HG12 0.04 0.13 0.31 -0.04 1.49 1.94 1m4eA1 ILE 3 HG13 0.05 -0.17 0.38 -0.04 1.21 1.43 1m4eA1 ILE 3 HG23 0.04 0.04 0.07 -0.04 0.93 1.03 1m4eA1 ILE 3 HD13 0.04 -0.00 0.10 -0.04 0.88 0.98 1m4eA1 PHE 4 H 0.20 0.35 0.27 -0.55 8.34 8.60 1m4eA1 PHE 4 HA 0.01 -0.12 0.15 -0.75 4.62 3.91 1m4eA1 PHE 4 HB2 0.01 0.09 0.12 -0.04 3.15 3.33 1m4eA1 PHE 4 HB3 0.01 0.02 0.15 -0.04 3.06 3.20 1m4eA1 PHE 4 HD2 0.01 -0.03 -0.11 -0.04 7.28 7.10 1m4eA1 PHE 4 HE2 0.01 0.05 -0.17 -0.04 7.38 7.22 1m4eA1 PHE 4 HZ 0.01 0.06 -0.15 -0.04 7.32 7.20 1m4eA1 CYS 5 H -0.09 0.53 0.07 -0.55 8.50 8.46 1m4eA1 CYS 5 HA -0.12 0.11 0.69 -0.75 4.58 4.50 1m4eA1 CYS 5 HB2 -0.04 0.24 0.33 -0.04 2.97 3.46 1m4eA1 CYS 5 HB3 -0.02 -0.17 0.18 -0.04 2.97 2.93 1m4eA1 CYS 6 H -0.35 0.44 -0.06 -0.55 8.50 7.98 1m4eA1 CYS 6 HA -0.47 -0.02 0.54 -0.75 4.58 3.87 1m4eA1 CYS 6 HB2 -0.46 -0.01 0.02 -0.04 2.97 2.49 1m4eA1 CYS 6 HB3 -0.13 0.05 0.15 -0.04 2.97 3.00 1m4eA1 GLY 7 H -0.15 0.64 -0.36 -0.55 8.43 8.00 1m4eA1 GLY 7 HA2 -0.05 0.31 0.08 -0.51 4.01 3.83 1m4eA1 GLY 7 HA3 -0.06 0.13 0.38 -0.51 4.01 3.96 1m4eA1 CYS 8 H -0.09 -0.06 -0.36 -0.55 8.50 7.44 1m4eA1 CYS 8 HA -0.05 0.18 0.47 -0.75 4.58 4.43 1m4eA1 CYS 8 HB2 -0.05 0.05 -0.05 -0.04 2.97 2.87 1m4eA1 CYS 8 HB3 -0.07 -0.02 -0.04 -0.04 2.97 2.80 1m4eA1 CYS 9 H -0.11 -0.13 -0.03 -0.55 8.50 7.68 1m4eA1 CYS 9 HA -0.11 0.26 0.87 -0.75 4.58 4.85 1m4eA1 CYS 9 HB2 -0.47 -0.09 0.07 -0.04 2.97 2.44 1m4eA1 CYS 9 HB3 -0.22 0.05 0.02 -0.04 2.97 2.77 1m4eA1 HIS 10 H -0.20 -0.07 0.06 -0.55 8.41 7.65 1m4eA1 HIS 10 HA -0.02 0.13 0.43 -0.75 4.63 4.41 1m4eA1 HIS 10 HB2 -0.04 0.08 0.19 -0.04 3.26 3.45 1m4eA1 HIS 10 HB3 -0.02 -0.08 0.23 -0.04 3.20 3.28 1m4eA1 HIS 10 HD2 -0.02 0.02 0.08 -0.04 6.97 7.00 1m4eA1 HIS 10 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1m4eA1 ARG 11 H 0.12 0.06 0.12 -0.55 8.46 8.20 1m4eA1 ARG 11 HA 0.02 0.04 0.39 -0.75 4.34 4.04 1m4eA1 ARG 11 HB2 0.01 0.11 0.10 -0.04 1.90 2.07 1m4eA1 ARG 11 HB3 0.00 -0.09 0.08 -0.04 1.80 1.75 1m4eA1 ARG 11 HG2 0.01 -0.05 0.11 -0.04 1.67 1.71 1m4eA1 ARG 11 HG3 -0.01 0.03 0.05 -0.04 1.67 1.71 1m4eA1 ARG 11 HD2 0.00 -0.01 0.05 -0.04 3.22 3.23 1m4eA1 ARG 11 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1m4eA1 SER 12 H -0.00 0.09 0.16 -0.55 8.46 8.16 1m4eA1 SER 12 HA -0.02 0.14 0.34 -0.75 4.49 4.20 1m4eA1 SER 12 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 1m4eA1 SER 12 HB3 -0.01 0.04 0.11 -0.04 3.93 4.04 1m4eA1 LYS 13 H -0.01 -0.06 -0.26 -0.55 8.42 7.54 1m4eA1 LYS 13 HA -0.02 0.01 0.38 -0.75 4.32 3.93 1m4eA1 LYS 13 HB2 -0.01 -0.03 0.00 -0.04 1.87 1.79 1m4eA1 LYS 13 HB3 0.00 0.08 -0.02 -0.04 1.79 1.81 1m4eA1 LYS 13 HG2 -0.00 -0.10 0.04 -0.04 1.46 1.36 1m4eA1 LYS 13 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1m4eA1 LYS 13 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 1m4eA1 LYS 13 HD3 -0.00 0.00 -0.07 -0.04 1.68 1.57 1m4eA1 LYS 13 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1m4eA1 LYS 13 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 1m4eA1 CYS 14 H -0.04 0.06 0.17 -0.55 8.50 8.15 1m4eA1 CYS 14 HA -0.29 0.22 0.65 -0.75 4.58 4.40 1m4eA1 CYS 14 HB2 0.03 -0.02 0.09 -0.04 2.97 3.04 1m4eA1 CYS 14 HB3 -0.59 -0.05 -0.07 -0.04 2.97 2.22 1m4eA1 GLY 15 H -0.44 0.29 -0.13 -0.55 8.43 7.60 1m4eA1 GLY 15 HA2 0.30 -0.01 0.41 -0.51 4.01 4.20 1m4eA1 GLY 15 HA3 0.05 0.12 0.27 -0.51 4.01 3.94 1m4eA1 MET 16 H 0.36 0.15 0.06 -0.55 8.47 8.49 1m4eA1 MET 16 HA 0.27 -0.05 0.08 -0.75 4.52 4.06 1m4eA1 MET 16 HB2 0.11 0.00 -0.20 -0.04 2.15 2.02 1m4eA1 MET 16 HB3 0.18 0.04 0.03 -0.04 2.03 2.24 1m4eA1 MET 16 HG2 0.11 -0.02 0.07 -0.04 2.63 2.75 1m4eA1 MET 16 HG3 0.07 -0.02 -0.10 -0.04 2.56 2.47 1m4eA1 MET 16 HE3 -0.00 0.02 0.01 -0.04 2.10 2.08 1m4eA1 CYS 17 H 0.09 0.30 -0.42 -0.55 8.50 7.92 1m4eA1 CYS 17 HA 0.03 0.17 0.92 -0.75 4.58 4.94 1m4eA1 CYS 17 HB2 0.06 0.19 0.33 -0.04 2.97 3.51 1m4eA1 CYS 17 HB3 0.05 -0.07 0.12 -0.04 2.97 3.02 1m4eA1 CYS 18 H 0.02 0.28 0.00 -0.55 8.50 8.26 1m4eA1 CYS 18 HA 0.02 0.14 0.64 -0.75 4.58 4.62 1m4eA1 CYS 18 HB2 0.01 0.02 0.16 -0.04 2.97 3.13 1m4eA1 CYS 18 HB3 0.01 0.04 0.13 -0.04 2.97 3.11 1m4eA1 LYS 19 H 0.02 0.39 -0.46 -0.55 8.42 7.82 1m4eA1 LYS 19 HA 0.00 0.16 0.90 -0.75 4.32 4.63 1m4eA1 LYS 19 HB2 0.03 0.04 0.05 -0.04 1.87 1.94 1m4eA1 LYS 19 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 1m4eA1 LYS 19 HG2 -0.00 -0.13 -0.21 -0.04 1.46 1.07 1m4eA1 LYS 19 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.38 1m4eA1 LYS 19 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.60 1m4eA1 LYS 19 HD3 -0.01 0.16 -0.33 -0.04 1.68 1.46 1m4eA1 LYS 19 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.90 1m4eA1 LYS 19 HE3 -0.02 -0.11 -0.12 -0.04 2.99 2.69 1m4eA1 THR 20 H 0.01 0.17 0.05 -0.55 8.28 7.96 1m4eA1 THR 20 HA 0.01 0.14 0.24 -0.75 4.39 4.03 1m4eA1 THR 20 HB 0.01 0.03 0.05 -0.04 4.32 4.36 1m4eA1 THR 20 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24