============================================================================= 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 -14.237 -4.190 -1.940 -99.200 -91.000 PHE 4 1.000 -13.677 2.911 -1.623 -99.200 -91.000 PHE 9 1.000 3.706 8.473 -0.038 -99.200 -91.000 HIS 15 0.900 9.038 -6.793 3.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA17 ASP 1 HA 0.01 0.22 0.16 -0.75 4.63 4.26 1m4fA17 ASP 1 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.70 1m4fA17 ASP 1 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 1m4fA17 THR 2 H 0.02 0.19 0.12 -0.55 8.28 8.06 1m4fA17 THR 2 HA 0.00 0.01 0.44 -0.75 4.39 4.10 1m4fA17 THR 2 HB 0.12 -0.09 -0.06 -0.04 4.32 4.25 1m4fA17 THR 2 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 1m4fA17 HIS 3 H 0.09 0.12 0.19 -0.55 8.41 8.27 1m4fA17 HIS 3 HA 0.06 0.11 0.50 -0.75 4.63 4.54 1m4fA17 HIS 3 HB2 0.05 0.01 0.08 -0.04 3.26 3.36 1m4fA17 HIS 3 HB3 0.04 0.04 0.13 -0.04 3.20 3.37 1m4fA17 HIS 3 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 1m4fA17 HIS 3 HE1 0.08 0.02 0.01 -0.04 7.75 7.81 1m4fA17 PHE 4 H 0.50 -0.02 -0.25 -0.55 8.34 8.02 1m4fA17 PHE 4 HA -0.01 0.23 0.80 -0.75 4.62 4.88 1m4fA17 PHE 4 HB2 -0.29 -0.01 -0.11 -0.04 3.15 2.69 1m4fA17 PHE 4 HB3 -0.06 -0.05 0.13 -0.04 3.06 3.04 1m4fA17 PHE 4 HD2 -0.04 0.00 0.05 -0.04 7.28 7.26 1m4fA17 PHE 4 HE2 -0.02 -0.03 -0.00 -0.04 7.38 7.29 1m4fA17 PHE 4 HZ -0.02 -0.03 -0.00 -0.04 7.32 7.23 1m4fA17 PRO 5 HA -0.09 0.10 0.40 -0.51 4.44 4.35 1m4fA17 PRO 5 HB2 -0.04 -0.34 0.18 -0.04 2.28 2.04 1m4fA17 PRO 5 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 1m4fA17 PRO 5 HG2 -0.01 -0.07 -0.29 -0.04 2.03 1.62 1m4fA17 PRO 5 HG3 0.02 0.17 -0.37 -0.04 2.03 1.82 1m4fA17 PRO 5 HD2 0.06 0.14 -0.27 -0.04 3.68 3.57 1m4fA17 PRO 5 HD3 0.10 0.29 -0.61 -0.04 3.65 3.39 1m4fA17 ILE 6 H -0.07 0.07 0.13 -0.55 8.25 7.83 1m4fA17 ILE 6 HA -0.15 0.25 0.74 -0.75 4.18 4.26 1m4fA17 ILE 6 HB -0.04 0.01 -0.03 -0.04 1.89 1.79 1m4fA17 ILE 6 HG12 -0.04 -0.02 0.15 -0.04 1.49 1.54 1m4fA17 ILE 6 HG13 -0.02 -0.12 0.02 -0.04 1.21 1.04 1m4fA17 ILE 6 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.79 1m4fA17 ILE 6 HD13 -0.02 0.01 0.01 -0.04 0.88 0.85 1m4fA17 CYS 7 H -0.03 -0.01 0.06 -0.55 8.50 7.97 1m4fA17 CYS 7 HA 0.01 0.40 0.04 -0.75 4.58 4.27 1m4fA17 CYS 7 HB2 0.00 -0.06 -0.30 -0.04 2.97 2.57 1m4fA17 CYS 7 HB3 0.01 0.21 -0.01 -0.04 2.97 3.13 1m4fA17 ILE 8 H 0.01 0.04 -0.06 -0.55 8.25 7.69 1m4fA17 ILE 8 HA 0.05 0.07 0.30 -0.75 4.18 3.85 1m4fA17 ILE 8 HB 0.04 0.04 0.01 -0.04 1.89 1.94 1m4fA17 ILE 8 HG12 0.01 0.00 0.06 -0.04 1.49 1.51 1m4fA17 ILE 8 HG13 0.01 0.00 -0.35 -0.04 1.21 0.83 1m4fA17 ILE 8 HG23 0.01 0.01 -0.01 -0.04 0.93 0.89 1m4fA17 ILE 8 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1m4fA17 PHE 9 H 0.18 0.11 0.13 -0.55 8.34 8.21 1m4fA17 PHE 9 HA 0.00 -0.02 0.41 -0.75 4.62 4.26 1m4fA17 PHE 9 HB2 -0.00 0.03 0.13 -0.04 3.15 3.26 1m4fA17 PHE 9 HB3 -0.00 -0.02 0.15 -0.04 3.06 3.16 1m4fA17 PHE 9 HD2 0.00 -0.04 -0.06 -0.04 7.28 7.15 1m4fA17 PHE 9 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.22 1m4fA17 PHE 9 HZ 0.00 -0.00 -0.10 -0.04 7.32 7.18 1m4fA17 CYS 10 H -0.11 0.14 0.21 -0.55 8.50 8.19 1m4fA17 CYS 10 HA -0.21 0.17 0.92 -0.75 4.58 4.70 1m4fA17 CYS 10 HB2 -0.06 0.02 0.28 -0.04 2.97 3.16 1m4fA17 CYS 10 HB3 -0.08 -0.04 0.07 -0.04 2.97 2.87 1m4fA17 CYS 11 H -0.17 0.21 0.17 -0.55 8.50 8.17 1m4fA17 CYS 11 HA -0.20 -0.04 1.08 -0.75 4.58 4.67 1m4fA17 CYS 11 HB2 -0.15 0.00 0.06 -0.04 2.97 2.84 1m4fA17 CYS 11 HB3 -0.11 0.06 -0.16 -0.04 2.97 2.72 1m4fA17 GLY 12 H -0.06 0.26 -0.14 -0.55 8.43 7.95 1m4fA17 GLY 12 HA2 -0.00 -0.09 0.51 -0.51 4.01 3.91 1m4fA17 GLY 12 HA3 -0.00 0.26 0.49 -0.51 4.01 4.25 1m4fA17 CYS 13 H -0.03 0.33 0.31 -0.55 8.50 8.56 1m4fA17 CYS 13 HA -0.04 0.06 0.25 -0.75 4.58 4.10 1m4fA17 CYS 13 HB2 -0.05 0.05 0.07 -0.04 2.97 3.00 1m4fA17 CYS 13 HB3 -0.06 -0.07 0.22 -0.04 2.97 3.03 1m4fA17 CYS 14 H -0.12 0.00 0.05 -0.55 8.50 7.88 1m4fA17 CYS 14 HA -0.07 0.23 0.69 -0.75 4.58 4.67 1m4fA17 CYS 14 HB2 -0.30 0.02 -0.01 -0.04 2.97 2.64 1m4fA17 CYS 14 HB3 -0.12 0.05 0.03 -0.04 2.97 2.89 1m4fA17 HIS 15 H -0.27 -0.05 -0.02 -0.55 8.41 7.53 1m4fA17 HIS 15 HA -0.01 0.09 0.35 -0.75 4.63 4.31 1m4fA17 HIS 15 HB2 -0.01 -0.12 0.18 -0.04 3.26 3.26 1m4fA17 HIS 15 HB3 -0.01 0.07 0.09 -0.04 3.20 3.30 1m4fA17 HIS 15 HD2 -0.02 -0.00 0.06 -0.04 6.97 6.97 1m4fA17 HIS 15 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 1m4fA17 ARG 16 H 0.14 0.04 -0.01 -0.55 8.46 8.07 1m4fA17 ARG 16 HA 0.03 0.17 0.70 -0.75 4.34 4.49 1m4fA17 ARG 16 HB2 0.02 0.05 -0.02 -0.04 1.90 1.90 1m4fA17 ARG 16 HB3 0.03 0.00 0.03 -0.04 1.80 1.82 1m4fA17 ARG 16 HG2 0.02 -0.02 0.14 -0.04 1.67 1.77 1m4fA17 ARG 16 HG3 0.02 0.05 0.00 -0.04 1.67 1.70 1m4fA17 ARG 16 HD2 0.09 -0.17 0.15 -0.04 3.22 3.25 1m4fA17 ARG 16 HD3 0.03 0.03 0.04 -0.04 3.22 3.28 1m4fA17 SER 17 H 0.01 0.15 0.03 -0.55 8.46 8.11 1m4fA17 SER 17 HA -0.00 0.42 0.40 -0.75 4.49 4.55 1m4fA17 SER 17 HB2 -0.00 0.07 0.09 -0.04 3.95 4.07 1m4fA17 SER 17 HB3 0.00 -0.07 0.19 -0.04 3.93 4.01 1m4fA17 LYS 18 H 0.00 0.78 -0.09 -0.55 8.42 8.55 1m4fA17 LYS 18 HA 0.00 0.09 0.70 -0.75 4.32 4.36 1m4fA17 LYS 18 HB2 0.01 0.05 -0.06 -0.04 1.87 1.83 1m4fA17 LYS 18 HB3 0.01 0.08 -0.22 -0.04 1.79 1.62 1m4fA17 LYS 18 HG2 0.01 -0.11 -0.27 -0.04 1.46 1.06 1m4fA17 LYS 18 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.33 1m4fA17 LYS 18 HD2 0.01 0.02 -0.12 -0.04 1.69 1.56 1m4fA17 LYS 18 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 1m4fA17 LYS 18 HE2 0.02 -0.01 -0.13 -0.04 2.99 2.83 1m4fA17 LYS 18 HE3 0.02 0.05 -0.09 -0.04 2.99 2.93 1m4fA17 CYS 19 H 0.00 0.19 0.13 -0.55 8.50 8.28 1m4fA17 CYS 19 HA -0.09 -0.38 0.89 -0.75 4.58 4.24 1m4fA17 CYS 19 HB2 -0.06 -0.00 0.08 -0.04 2.97 2.94 1m4fA17 CYS 19 HB3 0.02 0.02 0.12 -0.04 2.97 3.09 1m4fA17 GLY 20 H -0.12 0.42 0.32 -0.55 8.43 8.50 1m4fA17 GLY 20 HA2 0.12 0.04 0.57 -0.51 4.01 4.24 1m4fA17 GLY 20 HA3 0.03 0.04 0.23 -0.51 4.01 3.81 1m4fA17 MET 21 H 0.15 0.15 0.13 -0.55 8.47 8.35 1m4fA17 MET 21 HA 0.13 -0.12 0.52 -0.75 4.52 4.29 1m4fA17 MET 21 HB2 0.09 -0.06 0.15 -0.04 2.15 2.29 1m4fA17 MET 21 HB3 0.09 0.29 -0.09 -0.04 2.03 2.28 1m4fA17 MET 21 HG2 0.10 0.07 0.03 -0.04 2.63 2.78 1m4fA17 MET 21 HG3 0.33 -0.06 0.02 -0.04 2.56 2.81 1m4fA17 MET 21 HE3 0.06 0.01 0.07 -0.04 2.10 2.20 1m4fA17 CYS 22 H 0.01 0.34 0.27 -0.55 8.50 8.57 1m4fA17 CYS 22 HA 0.01 0.01 0.44 -0.75 4.58 4.28 1m4fA17 CYS 22 HB2 -0.00 -0.01 0.08 -0.04 2.97 2.99 1m4fA17 CYS 22 HB3 -0.02 -0.01 0.11 -0.04 2.97 3.01 1m4fA17 CYS 23 H 0.02 0.37 0.17 -0.55 8.50 8.52 1m4fA17 CYS 23 HA 0.02 0.00 0.36 -0.75 4.58 4.21 1m4fA17 CYS 23 HB2 0.03 -0.02 0.20 -0.04 2.97 3.14 1m4fA17 CYS 23 HB3 0.04 0.06 0.13 -0.04 2.97 3.15 1m4fA17 LYS 24 H 0.04 0.15 0.08 -0.55 8.42 8.13 1m4fA17 LYS 24 HA 0.03 0.17 0.34 -0.75 4.32 4.11 1m4fA17 LYS 24 HB2 0.04 0.06 -0.17 -0.04 1.87 1.76 1m4fA17 LYS 24 HB3 0.06 0.05 0.08 -0.04 1.79 1.94 1m4fA17 LYS 24 HG2 0.02 0.04 -0.26 -0.04 1.46 1.22 1m4fA17 LYS 24 HG3 0.03 0.04 -0.06 -0.04 1.46 1.43 1m4fA17 LYS 24 HD2 0.02 -0.37 0.05 -0.04 1.69 1.36 1m4fA17 LYS 24 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1m4fA17 LYS 24 HE2 0.05 0.06 0.10 -0.04 2.99 3.16 1m4fA17 LYS 24 HE3 0.03 -0.01 0.06 -0.04 2.99 3.03 1m4fA17 THR 25 H 0.01 -0.02 -0.46 -0.55 8.28 7.26 1m4fA17 THR 25 HA -0.00 0.11 0.14 -0.75 4.39 3.88 1m4fA17 THR 25 HB -0.01 0.02 -0.01 -0.04 4.32 4.28 1m4fA17 THR 25 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13