============================================================================= 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 -11.761 -6.610 -2.886 -99.200 -91.000 PHE 4 1.000 -14.405 2.610 0.025 -99.200 -91.000 PHE 9 1.000 3.990 8.875 0.547 -99.200 -91.000 HIS 15 0.900 7.534 -7.825 -0.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA6 ASP 1 HA 0.02 0.03 0.22 -0.75 4.63 4.14 1m4fA6 ASP 1 HB2 -0.07 -0.04 0.08 -0.04 2.71 2.65 1m4fA6 ASP 1 HB3 -0.04 -0.18 0.06 -0.04 2.70 2.50 1m4fA6 THR 2 H -0.27 0.23 0.04 -0.55 8.28 7.74 1m4fA6 THR 2 HA -0.11 0.03 0.44 -0.75 4.39 3.99 1m4fA6 THR 2 HB -0.19 0.06 0.21 -0.04 4.32 4.36 1m4fA6 THR 2 HG23 -0.06 0.01 0.04 -0.04 1.22 1.17 1m4fA6 HIS 3 H -0.03 0.54 -0.04 -0.55 8.41 8.34 1m4fA6 HIS 3 HA 0.06 0.20 0.91 -0.75 4.63 5.04 1m4fA6 HIS 3 HB2 0.08 -0.03 0.01 -0.04 3.26 3.28 1m4fA6 HIS 3 HB3 0.06 0.01 -0.02 -0.04 3.20 3.20 1m4fA6 HIS 3 HD2 0.03 0.03 -0.13 -0.04 6.97 6.86 1m4fA6 HIS 3 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 1m4fA6 PHE 4 H 0.22 0.11 0.08 -0.55 8.34 8.19 1m4fA6 PHE 4 HA 0.03 0.17 0.65 -0.75 4.62 4.72 1m4fA6 PHE 4 HB2 0.05 0.03 -0.16 -0.04 3.15 3.03 1m4fA6 PHE 4 HB3 0.04 -0.04 0.12 -0.04 3.06 3.14 1m4fA6 PHE 4 HD2 0.02 0.00 0.08 -0.04 7.28 7.35 1m4fA6 PHE 4 HE2 0.01 -0.03 0.02 -0.04 7.38 7.34 1m4fA6 PHE 4 HZ 0.01 -0.03 0.02 -0.04 7.32 7.27 1m4fA6 PRO 5 HA -0.11 0.11 0.47 -0.51 4.44 4.40 1m4fA6 PRO 5 HB2 -0.06 -0.17 0.20 -0.04 2.28 2.20 1m4fA6 PRO 5 HB3 -0.05 0.06 0.17 -0.04 2.02 2.16 1m4fA6 PRO 5 HG2 -0.04 -0.09 -0.20 -0.04 2.03 1.67 1m4fA6 PRO 5 HG3 -0.03 0.39 0.13 -0.04 2.03 2.48 1m4fA6 PRO 5 HD2 -0.00 0.15 -0.15 -0.04 3.68 3.64 1m4fA6 PRO 5 HD3 0.06 -0.08 -0.14 -0.04 3.65 3.44 1m4fA6 ILE 6 H -0.08 0.15 0.19 -0.55 8.25 7.96 1m4fA6 ILE 6 HA -0.14 0.23 0.76 -0.75 4.18 4.28 1m4fA6 ILE 6 HB -0.05 0.01 0.01 -0.04 1.89 1.82 1m4fA6 ILE 6 HG12 -0.05 0.03 0.18 -0.04 1.49 1.61 1m4fA6 ILE 6 HG13 -0.04 -0.13 0.15 -0.04 1.21 1.15 1m4fA6 ILE 6 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.81 1m4fA6 ILE 6 HD13 -0.03 0.01 0.00 -0.04 0.88 0.82 1m4fA6 CYS 7 H -0.04 0.01 0.21 -0.55 8.50 8.13 1m4fA6 CYS 7 HA -0.01 -0.00 0.09 -0.75 4.58 3.90 1m4fA6 CYS 7 HB2 -0.02 0.26 -0.26 -0.04 2.97 2.91 1m4fA6 CYS 7 HB3 0.01 -0.03 0.11 -0.04 2.97 3.01 1m4fA6 ILE 8 H -0.01 0.08 -0.02 -0.55 8.25 7.75 1m4fA6 ILE 8 HA 0.04 0.09 0.54 -0.75 4.18 4.10 1m4fA6 ILE 8 HB 0.03 -0.01 0.07 -0.04 1.89 1.95 1m4fA6 ILE 8 HG12 -0.01 0.02 0.07 -0.04 1.49 1.53 1m4fA6 ILE 8 HG13 -0.00 0.06 -0.21 -0.04 1.21 1.02 1m4fA6 ILE 8 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1m4fA6 ILE 8 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1m4fA6 PHE 9 H 0.17 0.10 0.17 -0.55 8.34 8.23 1m4fA6 PHE 9 HA -0.01 0.02 0.49 -0.75 4.62 4.36 1m4fA6 PHE 9 HB2 -0.01 0.02 0.15 -0.04 3.15 3.27 1m4fA6 PHE 9 HB3 -0.01 -0.02 0.13 -0.04 3.06 3.12 1m4fA6 PHE 9 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.20 1m4fA6 PHE 9 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.24 1m4fA6 PHE 9 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20 1m4fA6 CYS 10 H -0.25 0.71 0.56 -0.55 8.50 8.97 1m4fA6 CYS 10 HA -0.39 0.05 0.59 -0.75 4.58 4.08 1m4fA6 CYS 10 HB2 -0.10 -0.30 0.07 -0.04 2.97 2.60 1m4fA6 CYS 10 HB3 -0.13 0.01 -0.07 -0.04 2.97 2.74 1m4fA6 CYS 11 H -0.37 0.18 0.13 -0.55 8.50 7.89 1m4fA6 CYS 11 HA -0.15 -0.21 0.94 -0.75 4.58 4.40 1m4fA6 CYS 11 HB2 -0.21 0.02 0.07 -0.04 2.97 2.81 1m4fA6 CYS 11 HB3 -0.16 0.02 0.08 -0.04 2.97 2.87 1m4fA6 GLY 12 H -0.05 0.59 0.22 -0.55 8.43 8.64 1m4fA6 GLY 12 HA2 -0.03 -0.13 0.47 -0.51 4.01 3.80 1m4fA6 GLY 12 HA3 -0.01 0.21 0.50 -0.51 4.01 4.19 1m4fA6 CYS 13 H -0.03 0.18 0.30 -0.55 8.50 8.40 1m4fA6 CYS 13 HA -0.02 0.08 0.35 -0.75 4.58 4.24 1m4fA6 CYS 13 HB2 -0.02 0.02 -0.05 -0.04 2.97 2.89 1m4fA6 CYS 13 HB3 -0.03 0.07 0.11 -0.04 2.97 3.08 1m4fA6 CYS 14 H 0.01 -0.07 -0.03 -0.55 8.50 7.86 1m4fA6 CYS 14 HA 0.00 0.30 0.87 -0.75 4.58 4.99 1m4fA6 CYS 14 HB2 0.02 -0.09 0.08 -0.04 2.97 2.94 1m4fA6 CYS 14 HB3 -0.00 0.06 -0.00 -0.04 2.97 2.98 1m4fA6 HIS 15 H 0.10 -0.01 0.03 -0.55 8.41 7.98 1m4fA6 HIS 15 HA -0.01 0.11 0.37 -0.75 4.63 4.34 1m4fA6 HIS 15 HB2 -0.02 0.01 0.14 -0.04 3.26 3.35 1m4fA6 HIS 15 HB3 -0.02 -0.17 0.19 -0.04 3.20 3.16 1m4fA6 HIS 15 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 1m4fA6 HIS 15 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 1m4fA6 ARG 16 H 0.13 0.02 -0.03 -0.55 8.46 8.03 1m4fA6 ARG 16 HA 0.10 0.17 0.67 -0.75 4.34 4.53 1m4fA6 ARG 16 HB2 0.00 -0.06 0.15 -0.04 1.90 1.96 1m4fA6 ARG 16 HB3 0.02 0.05 -0.04 -0.04 1.80 1.79 1m4fA6 ARG 16 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.62 1m4fA6 ARG 16 HG3 0.08 0.07 -0.05 -0.04 1.67 1.72 1m4fA6 ARG 16 HD2 -0.30 0.05 -0.04 -0.04 3.22 2.89 1m4fA6 ARG 16 HD3 0.00 -0.15 -0.10 -0.04 3.22 2.93 1m4fA6 SER 17 H 0.03 0.19 0.01 -0.55 8.46 8.14 1m4fA6 SER 17 HA 0.01 0.33 0.37 -0.75 4.49 4.44 1m4fA6 SER 17 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 1m4fA6 SER 17 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 1m4fA6 LYS 18 H 0.01 0.69 -0.33 -0.55 8.42 8.23 1m4fA6 LYS 18 HA 0.01 0.11 0.74 -0.75 4.32 4.42 1m4fA6 LYS 18 HB2 0.01 -0.07 -0.08 -0.04 1.87 1.69 1m4fA6 LYS 18 HB3 0.01 0.06 -0.05 -0.04 1.79 1.78 1m4fA6 LYS 18 HG2 0.01 0.10 -0.11 -0.04 1.46 1.43 1m4fA6 LYS 18 HG3 0.02 -0.17 -0.83 -0.04 1.46 0.44 1m4fA6 LYS 18 HD2 0.01 -0.06 -0.12 -0.04 1.69 1.49 1m4fA6 LYS 18 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 1m4fA6 LYS 18 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1m4fA6 LYS 18 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 1m4fA6 CYS 19 H 0.02 0.18 0.11 -0.55 8.50 8.26 1m4fA6 CYS 19 HA -0.03 -0.18 0.67 -0.75 4.58 4.29 1m4fA6 CYS 19 HB2 0.06 0.02 0.13 -0.04 2.97 3.15 1m4fA6 CYS 19 HB3 0.11 0.05 -0.01 -0.04 2.97 3.08 1m4fA6 GLY 20 H -0.06 0.22 0.19 -0.55 8.43 8.23 1m4fA6 GLY 20 HA2 0.15 0.09 0.44 -0.51 4.01 4.18 1m4fA6 GLY 20 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 1m4fA6 MET 21 H 0.06 0.19 0.11 -0.55 8.47 8.28 1m4fA6 MET 21 HA 0.09 -0.18 1.07 -0.75 4.52 4.74 1m4fA6 MET 21 HB2 0.07 -0.04 -0.01 -0.04 2.15 2.14 1m4fA6 MET 21 HB3 0.09 0.22 -0.51 -0.04 2.03 1.80 1m4fA6 MET 21 HG2 0.38 -0.07 -0.13 -0.04 2.63 2.77 1m4fA6 MET 21 HG3 0.22 -0.11 -0.36 -0.04 2.56 2.27 1m4fA6 MET 21 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.05 1m4fA6 CYS 22 H -0.03 0.23 0.07 -0.55 8.50 8.22 1m4fA6 CYS 22 HA -0.04 -0.03 0.53 -0.75 4.58 4.28 1m4fA6 CYS 22 HB2 -0.04 0.04 -0.03 -0.04 2.97 2.90 1m4fA6 CYS 22 HB3 -0.06 -0.05 0.02 -0.04 2.97 2.84 1m4fA6 CYS 23 H -0.03 0.04 0.23 -0.55 8.50 8.19 1m4fA6 CYS 23 HA -0.03 -0.08 1.04 -0.75 4.58 4.75 1m4fA6 CYS 23 HB2 -0.01 0.14 -0.11 -0.04 2.97 2.95 1m4fA6 CYS 23 HB3 -0.03 -0.01 0.07 -0.04 2.97 2.97 1m4fA6 LYS 24 H -0.04 0.02 0.17 -0.55 8.42 8.02 1m4fA6 LYS 24 HA -0.05 0.03 0.32 -0.75 4.32 3.86 1m4fA6 LYS 24 HB2 -0.05 0.04 0.05 -0.04 1.87 1.86 1m4fA6 LYS 24 HB3 -0.06 0.01 0.05 -0.04 1.79 1.75 1m4fA6 LYS 24 HG2 -0.06 0.03 0.08 -0.04 1.46 1.47 1m4fA6 LYS 24 HG3 -0.05 -0.08 0.17 -0.04 1.46 1.47 1m4fA6 LYS 24 HD2 -0.06 0.00 0.04 -0.04 1.69 1.63 1m4fA6 LYS 24 HD3 -0.06 0.02 0.04 -0.04 1.68 1.64 1m4fA6 LYS 24 HE2 -0.05 0.04 0.05 -0.04 2.99 2.99 1m4fA6 LYS 24 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.95 1m4fA6 THR 25 H -0.04 0.10 0.06 -0.55 8.28 7.85 1m4fA6 THR 25 HA -0.03 0.13 0.20 -0.75 4.39 3.94 1m4fA6 THR 25 HB -0.02 0.03 0.08 -0.04 4.32 4.37 1m4fA6 THR 25 HG23 -0.02 0.02 0.06 -0.04 1.22 1.25