============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 3 0.900 -10.065 -7.491 4.634 -99.200 -91.000 PHE 4 1.000 -13.162 -1.537 0.881 -99.200 -91.000 PHE 9 1.000 4.519 7.441 0.574 -99.200 -91.000 HIS 15 0.900 10.748 -8.193 0.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA11 ASP 1 HA 0.05 0.24 0.15 -0.75 4.63 4.32 1m4fA11 ASP 1 HB2 -0.01 -0.13 0.01 -0.04 2.71 2.54 1m4fA11 ASP 1 HB3 -0.01 -0.00 -0.06 -0.04 2.70 2.59 1m4fA11 THR 2 H -0.04 0.08 -0.05 -0.55 8.28 7.72 1m4fA11 THR 2 HA -0.23 0.11 0.45 -0.75 4.39 3.97 1m4fA11 THR 2 HB -0.32 -0.08 0.19 -0.04 4.32 4.07 1m4fA11 THR 2 HG23 -0.09 -0.00 0.01 -0.04 1.22 1.09 1m4fA11 HIS 3 H -0.31 0.07 0.06 -0.55 8.41 7.68 1m4fA11 HIS 3 HA -0.48 0.10 0.46 -0.75 4.63 3.95 1m4fA11 HIS 3 HB2 -0.09 -0.04 0.19 -0.04 3.26 3.28 1m4fA11 HIS 3 HB3 -0.14 0.06 0.09 -0.04 3.20 3.17 1m4fA11 HIS 3 HD2 -0.06 -0.02 0.05 -0.04 6.97 6.90 1m4fA11 HIS 3 HE1 -0.08 0.00 -0.00 -0.04 7.75 7.63 1m4fA11 PHE 4 H -0.72 0.49 0.25 -0.55 8.34 7.81 1m4fA11 PHE 4 HA 0.03 0.13 0.30 -0.75 4.62 4.33 1m4fA11 PHE 4 HB2 0.02 -0.03 -0.02 -0.04 3.15 3.08 1m4fA11 PHE 4 HB3 0.02 0.07 0.17 -0.04 3.06 3.28 1m4fA11 PHE 4 HD2 0.02 0.03 0.07 -0.04 7.28 7.36 1m4fA11 PHE 4 HE2 0.02 -0.03 0.04 -0.04 7.38 7.37 1m4fA11 PHE 4 HZ 0.03 -0.05 0.03 -0.04 7.32 7.28 1m4fA11 PRO 5 HA 0.11 0.17 0.55 -0.51 4.44 4.76 1m4fA11 PRO 5 HB2 0.06 -0.48 0.27 -0.04 2.28 2.09 1m4fA11 PRO 5 HB3 0.06 0.12 0.16 -0.04 2.02 2.33 1m4fA11 PRO 5 HG2 0.07 -0.30 0.08 -0.04 2.03 1.85 1m4fA11 PRO 5 HG3 0.06 0.31 0.24 -0.04 2.03 2.60 1m4fA11 PRO 5 HD2 0.14 0.07 0.04 -0.04 3.68 3.89 1m4fA11 PRO 5 HD3 0.11 0.18 0.19 -0.04 3.65 4.09 1m4fA11 ILE 6 H 0.06 0.08 0.10 -0.55 8.25 7.94 1m4fA11 ILE 6 HA 0.05 0.29 0.81 -0.75 4.18 4.57 1m4fA11 ILE 6 HB 0.03 0.01 0.20 -0.04 1.89 2.08 1m4fA11 ILE 6 HG12 0.05 -0.00 -0.04 -0.04 1.49 1.45 1m4fA11 ILE 6 HG13 0.04 -0.08 0.02 -0.04 1.21 1.15 1m4fA11 ILE 6 HG23 0.04 0.04 -0.04 -0.04 0.93 0.92 1m4fA11 ILE 6 HD13 0.03 0.01 -0.00 -0.04 0.88 0.88 1m4fA11 CYS 7 H 0.06 0.17 -0.20 -0.55 8.50 7.99 1m4fA11 CYS 7 HA 0.05 -0.02 0.18 -0.75 4.58 4.04 1m4fA11 CYS 7 HB2 0.03 0.22 -0.21 -0.04 2.97 2.97 1m4fA11 CYS 7 HB3 0.04 -0.04 0.17 -0.04 2.97 3.10 1m4fA11 ILE 8 H 0.05 -0.10 -0.39 -0.55 8.25 7.27 1m4fA11 ILE 8 HA 0.08 0.09 0.36 -0.75 4.18 3.96 1m4fA11 ILE 8 HB 0.05 0.07 0.01 -0.04 1.89 1.98 1m4fA11 ILE 8 HG12 0.04 -0.10 -0.02 -0.04 1.49 1.37 1m4fA11 ILE 8 HG13 0.02 0.04 -0.40 -0.04 1.21 0.83 1m4fA11 ILE 8 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 1m4fA11 ILE 8 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1m4fA11 PHE 9 H 0.19 0.12 0.16 -0.55 8.34 8.27 1m4fA11 PHE 9 HA 0.01 -0.00 0.44 -0.75 4.62 4.32 1m4fA11 PHE 9 HB2 0.01 0.04 0.11 -0.04 3.15 3.27 1m4fA11 PHE 9 HB3 0.01 -0.00 0.14 -0.04 3.06 3.17 1m4fA11 PHE 9 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 1m4fA11 PHE 9 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 1m4fA11 PHE 9 HZ 0.01 0.02 -0.09 -0.04 7.32 7.21 1m4fA11 CYS 10 H -0.14 0.29 0.18 -0.55 8.50 8.28 1m4fA11 CYS 10 HA -0.28 0.13 0.97 -0.75 4.58 4.64 1m4fA11 CYS 10 HB2 -0.07 0.04 0.25 -0.04 2.97 3.15 1m4fA11 CYS 10 HB3 -0.10 -0.02 0.03 -0.04 2.97 2.83 1m4fA11 CYS 11 H -0.40 0.20 0.06 -0.55 8.50 7.81 1m4fA11 CYS 11 HA -0.20 0.48 1.14 -0.75 4.58 5.24 1m4fA11 CYS 11 HB2 -0.62 -0.14 -0.10 -0.04 2.97 2.08 1m4fA11 CYS 11 HB3 -0.33 -0.03 0.04 -0.04 2.97 2.60 1m4fA11 GLY 12 H -0.08 0.41 0.26 -0.55 8.43 8.48 1m4fA11 GLY 12 HA2 -0.04 -0.07 0.50 -0.51 4.01 3.90 1m4fA11 GLY 12 HA3 -0.02 -0.06 0.36 -0.51 4.01 3.78 1m4fA11 CYS 13 H -0.01 0.08 0.16 -0.55 8.50 8.18 1m4fA11 CYS 13 HA -0.00 0.15 0.36 -0.75 4.58 4.33 1m4fA11 CYS 13 HB2 0.01 0.05 -0.04 -0.04 2.97 2.95 1m4fA11 CYS 13 HB3 -0.00 0.05 0.11 -0.04 2.97 3.09 1m4fA11 CYS 14 H 0.02 -0.09 -0.07 -0.55 8.50 7.81 1m4fA11 CYS 14 HA 0.02 0.32 0.90 -0.75 4.58 5.06 1m4fA11 CYS 14 HB2 0.04 -0.11 0.11 -0.04 2.97 2.97 1m4fA11 CYS 14 HB3 0.03 0.08 0.01 -0.04 2.97 3.05 1m4fA11 HIS 15 H 0.11 0.01 0.06 -0.55 8.41 8.05 1m4fA11 HIS 15 HA -0.01 0.16 0.45 -0.75 4.63 4.47 1m4fA11 HIS 15 HB2 -0.01 0.01 0.14 -0.04 3.26 3.36 1m4fA11 HIS 15 HB3 -0.01 -0.11 0.15 -0.04 3.20 3.19 1m4fA11 HIS 15 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 1m4fA11 HIS 15 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 1m4fA11 ARG 16 H 0.08 -0.03 -0.12 -0.55 8.46 7.84 1m4fA11 ARG 16 HA -0.10 0.24 0.60 -0.75 4.34 4.32 1m4fA11 ARG 16 HB2 0.01 -0.12 0.19 -0.04 1.90 1.94 1m4fA11 ARG 16 HB3 -0.03 0.05 0.25 -0.04 1.80 2.03 1m4fA11 ARG 16 HG2 0.00 0.04 0.02 -0.04 1.67 1.68 1m4fA11 ARG 16 HG3 -0.04 0.09 -0.02 -0.04 1.67 1.65 1m4fA11 ARG 16 HD2 0.17 -0.09 -0.14 -0.04 3.22 3.12 1m4fA11 ARG 16 HD3 0.11 -0.03 0.01 -0.04 3.22 3.26 1m4fA11 SER 17 H -0.05 0.48 -0.61 -0.55 8.46 7.74 1m4fA11 SER 17 HA -0.01 0.35 0.11 -0.75 4.49 4.18 1m4fA11 SER 17 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.94 1m4fA11 SER 17 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.95 1m4fA11 LYS 18 H -0.03 1.03 0.45 -0.55 8.42 9.32 1m4fA11 LYS 18 HA 0.00 0.07 0.69 -0.75 4.32 4.34 1m4fA11 LYS 18 HB2 -0.00 0.03 -0.09 -0.04 1.87 1.77 1m4fA11 LYS 18 HB3 -0.01 0.07 -0.18 -0.04 1.79 1.62 1m4fA11 LYS 18 HG2 -0.03 -0.13 -0.43 -0.04 1.46 0.83 1m4fA11 LYS 18 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1m4fA11 LYS 18 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 1m4fA11 LYS 18 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.54 1m4fA11 LYS 18 HE2 -0.02 0.05 -0.12 -0.04 2.99 2.86 1m4fA11 LYS 18 HE3 -0.04 -0.02 -0.15 -0.04 2.99 2.74 1m4fA11 CYS 19 H 0.04 0.16 0.14 -0.55 8.50 8.29 1m4fA11 CYS 19 HA -0.05 0.13 0.93 -0.75 4.58 4.82 1m4fA11 CYS 19 HB2 0.15 0.00 0.11 -0.04 2.97 3.19 1m4fA11 CYS 19 HB3 0.46 -0.02 -0.04 -0.04 2.97 3.32 1m4fA11 GLY 20 H -0.03 0.37 0.14 -0.55 8.43 8.36 1m4fA11 GLY 20 HA2 0.17 -0.03 0.41 -0.51 4.01 4.06 1m4fA11 GLY 20 HA3 0.07 0.11 0.34 -0.51 4.01 4.02 1m4fA11 MET 21 H 0.13 0.14 0.13 -0.55 8.47 8.33 1m4fA11 MET 21 HA 0.17 -0.00 0.51 -0.75 4.52 4.44 1m4fA11 MET 21 HB2 0.07 0.01 0.15 -0.04 2.15 2.34 1m4fA11 MET 21 HB3 0.08 0.04 -0.03 -0.04 2.03 2.09 1m4fA11 MET 21 HG2 0.15 0.04 -0.01 -0.04 2.63 2.77 1m4fA11 MET 21 HG3 0.12 -0.06 0.09 -0.04 2.56 2.67 1m4fA11 MET 21 HE3 0.03 -0.01 0.03 -0.04 2.10 2.12 1m4fA11 CYS 22 H 0.05 0.41 0.23 -0.55 8.50 8.63 1m4fA11 CYS 22 HA 0.02 0.17 0.61 -0.75 4.58 4.63 1m4fA11 CYS 22 HB2 0.01 -0.03 0.22 -0.04 2.97 3.14 1m4fA11 CYS 22 HB3 -0.01 0.06 0.12 -0.04 2.97 3.10 1m4fA11 CYS 23 H 0.05 0.29 -0.85 -0.55 8.50 7.44 1m4fA11 CYS 23 HA 0.06 0.06 0.59 -0.75 4.58 4.54 1m4fA11 CYS 23 HB2 0.05 -0.07 0.00 -0.04 2.97 2.92 1m4fA11 CYS 23 HB3 0.04 0.06 0.10 -0.04 2.97 3.13 1m4fA11 LYS 24 H 0.05 0.32 -0.47 -0.55 8.42 7.77 1m4fA11 LYS 24 HA 0.05 -0.03 0.32 -0.75 4.32 3.90 1m4fA11 LYS 24 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 1m4fA11 LYS 24 HB3 0.04 0.22 -0.03 -0.04 1.79 1.97 1m4fA11 LYS 24 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1m4fA11 LYS 24 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 1m4fA11 LYS 24 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1m4fA11 LYS 24 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 1m4fA11 LYS 24 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1m4fA11 LYS 24 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 1m4fA11 THR 25 H 0.05 0.06 0.14 -0.55 8.28 7.98 1m4fA11 THR 25 HA 0.09 0.09 0.25 -0.75 4.39 4.07 1m4fA11 THR 25 HB 0.03 0.01 0.09 -0.04 4.32 4.40 1m4fA11 THR 25 HG23 0.03 0.00 0.07 -0.04 1.22 1.29