============================================================================= 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 -12.689 -1.646 -5.716 -99.200 -91.000 PHE 4 1.000 -15.756 -0.666 0.367 -99.200 -91.000 PHE 9 1.000 3.074 8.493 -1.150 -99.200 -91.000 HIS 15 0.900 12.840 -10.070 0.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA10 ASP 1 HA -0.01 -0.05 0.13 -0.75 4.63 3.95 1m4fA10 ASP 1 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.68 1m4fA10 ASP 1 HB3 -0.01 -0.00 0.10 -0.04 2.70 2.75 1m4fA10 THR 2 H -0.02 0.15 0.08 -0.55 8.28 7.95 1m4fA10 THR 2 HA -0.12 0.05 0.50 -0.75 4.39 4.06 1m4fA10 THR 2 HB -0.01 0.05 0.06 -0.04 4.32 4.38 1m4fA10 THR 2 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1m4fA10 HIS 3 H -0.30 0.12 0.17 -0.55 8.41 7.85 1m4fA10 HIS 3 HA -0.12 0.12 0.45 -0.75 4.63 4.32 1m4fA10 HIS 3 HB2 -0.21 0.03 0.12 -0.04 3.26 3.16 1m4fA10 HIS 3 HB3 -0.47 -0.03 0.08 -0.04 3.20 2.74 1m4fA10 HIS 3 HD2 0.00 -0.01 -0.08 -0.04 6.97 6.84 1m4fA10 HIS 3 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 1m4fA10 PHE 4 H -0.67 -0.02 -0.20 -0.55 8.34 6.89 1m4fA10 PHE 4 HA -0.11 0.24 0.86 -0.75 4.62 4.86 1m4fA10 PHE 4 HB2 -0.01 0.06 0.17 -0.04 3.15 3.33 1m4fA10 PHE 4 HB3 -0.02 0.01 -0.02 -0.04 3.06 2.99 1m4fA10 PHE 4 HD2 0.05 0.05 -0.06 -0.04 7.28 7.27 1m4fA10 PHE 4 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 1m4fA10 PHE 4 HZ 0.03 0.01 0.01 -0.04 7.32 7.32 1m4fA10 PRO 5 HA 0.12 0.08 0.34 -0.51 4.44 4.47 1m4fA10 PRO 5 HB2 0.04 -0.23 0.21 -0.04 2.28 2.26 1m4fA10 PRO 5 HB3 0.04 0.03 0.02 -0.04 2.02 2.06 1m4fA10 PRO 5 HG2 0.01 -0.08 -0.17 -0.04 2.03 1.76 1m4fA10 PRO 5 HG3 0.00 0.05 -0.28 -0.04 2.03 1.77 1m4fA10 PRO 5 HD2 -0.03 0.22 -0.29 -0.04 3.68 3.54 1m4fA10 PRO 5 HD3 -0.03 0.34 -0.67 -0.04 3.65 3.24 1m4fA10 ILE 6 H 0.04 0.16 0.16 -0.55 8.25 8.07 1m4fA10 ILE 6 HA 0.03 0.21 0.70 -0.75 4.18 4.37 1m4fA10 ILE 6 HB 0.02 0.00 0.00 -0.04 1.89 1.88 1m4fA10 ILE 6 HG12 0.03 0.05 0.20 -0.04 1.49 1.73 1m4fA10 ILE 6 HG13 0.03 -0.20 0.07 -0.04 1.21 1.07 1m4fA10 ILE 6 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 1m4fA10 ILE 6 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 1m4fA10 CYS 7 H 0.03 0.12 0.10 -0.55 8.50 8.21 1m4fA10 CYS 7 HA 0.03 -0.04 0.09 -0.75 4.58 3.90 1m4fA10 CYS 7 HB2 0.02 0.29 -0.20 -0.04 2.97 3.04 1m4fA10 CYS 7 HB3 0.03 -0.07 0.15 -0.04 2.97 3.04 1m4fA10 ILE 8 H 0.04 0.13 -0.15 -0.55 8.25 7.72 1m4fA10 ILE 8 HA 0.07 0.08 0.48 -0.75 4.18 4.06 1m4fA10 ILE 8 HB 0.04 0.07 -0.02 -0.04 1.89 1.93 1m4fA10 ILE 8 HG12 0.02 -0.01 0.09 -0.04 1.49 1.55 1m4fA10 ILE 8 HG13 0.02 0.02 -0.05 -0.04 1.21 1.16 1m4fA10 ILE 8 HG23 0.03 0.01 -0.07 -0.04 0.93 0.85 1m4fA10 ILE 8 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 1m4fA10 PHE 9 H 0.19 0.12 0.18 -0.55 8.34 8.27 1m4fA10 PHE 9 HA 0.00 0.02 0.50 -0.75 4.62 4.39 1m4fA10 PHE 9 HB2 0.00 0.02 0.10 -0.04 3.15 3.23 1m4fA10 PHE 9 HB3 0.00 -0.02 0.10 -0.04 3.06 3.11 1m4fA10 PHE 9 HD2 0.00 0.00 -0.21 -0.04 7.28 7.03 1m4fA10 PHE 9 HE2 0.00 -0.04 -0.14 -0.04 7.38 7.16 1m4fA10 PHE 9 HZ 0.00 -0.01 -0.14 -0.04 7.32 7.14 1m4fA10 CYS 10 H -0.37 0.53 0.29 -0.55 8.50 8.40 1m4fA10 CYS 10 HA -0.38 0.00 0.52 -0.75 4.58 3.97 1m4fA10 CYS 10 HB2 -0.12 -0.03 0.04 -0.04 2.97 2.82 1m4fA10 CYS 10 HB3 -0.09 0.08 -0.39 -0.04 2.97 2.53 1m4fA10 CYS 11 H -0.25 0.14 0.11 -0.55 8.50 7.95 1m4fA10 CYS 11 HA -0.18 0.07 0.77 -0.75 4.58 4.49 1m4fA10 CYS 11 HB2 -0.19 -0.01 0.05 -0.04 2.97 2.77 1m4fA10 CYS 11 HB3 -0.10 0.03 0.06 -0.04 2.97 2.92 1m4fA10 GLY 12 H -0.06 0.72 -0.18 -0.55 8.43 8.35 1m4fA10 GLY 12 HA2 -0.03 -0.17 0.34 -0.51 4.01 3.65 1m4fA10 GLY 12 HA3 -0.04 0.20 0.41 -0.51 4.01 4.08 1m4fA10 CYS 13 H -0.00 0.21 0.04 -0.55 8.50 8.20 1m4fA10 CYS 13 HA -0.01 0.25 0.81 -0.75 4.58 4.88 1m4fA10 CYS 13 HB2 -0.01 0.05 0.03 -0.04 2.97 3.01 1m4fA10 CYS 13 HB3 -0.00 0.38 0.24 -0.04 2.97 3.55 1m4fA10 CYS 14 H 0.00 0.33 0.06 -0.55 8.50 8.34 1m4fA10 CYS 14 HA 0.02 0.23 0.76 -0.75 4.58 4.84 1m4fA10 CYS 14 HB2 -0.13 -0.29 0.26 -0.04 2.97 2.77 1m4fA10 CYS 14 HB3 -0.05 0.10 0.04 -0.04 2.97 3.02 1m4fA10 HIS 15 H -0.04 0.11 0.14 -0.55 8.41 8.07 1m4fA10 HIS 15 HA -0.01 0.12 0.42 -0.75 4.63 4.41 1m4fA10 HIS 15 HB2 -0.00 -0.07 0.16 -0.04 3.26 3.32 1m4fA10 HIS 15 HB3 -0.00 0.04 0.06 -0.04 3.20 3.25 1m4fA10 HIS 15 HD2 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1m4fA10 HIS 15 HE1 -0.00 0.01 0.02 -0.04 7.75 7.74 1m4fA10 ARG 16 H 0.07 -0.00 -0.05 -0.55 8.46 7.92 1m4fA10 ARG 16 HA 0.03 0.17 0.69 -0.75 4.34 4.48 1m4fA10 ARG 16 HB2 0.02 0.09 -0.01 -0.04 1.90 1.95 1m4fA10 ARG 16 HB3 0.03 0.01 0.03 -0.04 1.80 1.82 1m4fA10 ARG 16 HG2 0.00 -0.04 -0.17 -0.04 1.67 1.43 1m4fA10 ARG 16 HG3 0.01 0.06 -0.06 -0.04 1.67 1.63 1m4fA10 ARG 16 HD2 0.00 -0.21 0.13 -0.04 3.22 3.11 1m4fA10 ARG 16 HD3 -0.02 0.04 0.02 -0.04 3.22 3.22 1m4fA10 SER 17 H 0.01 0.18 0.11 -0.55 8.46 8.21 1m4fA10 SER 17 HA -0.00 -0.25 0.60 -0.75 4.49 4.08 1m4fA10 SER 17 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.94 1m4fA10 SER 17 HB3 -0.02 0.08 -0.28 -0.04 3.93 3.67 1m4fA10 LYS 18 H -0.01 0.01 -0.47 -0.55 8.42 7.39 1m4fA10 LYS 18 HA -0.00 0.15 0.90 -0.75 4.32 4.62 1m4fA10 LYS 18 HB2 -0.00 0.09 -0.02 -0.04 1.87 1.89 1m4fA10 LYS 18 HB3 0.01 0.08 -0.07 -0.04 1.79 1.77 1m4fA10 LYS 18 HG2 -0.00 -0.03 -0.43 -0.04 1.46 0.96 1m4fA10 LYS 18 HG3 -0.00 0.00 -0.09 -0.04 1.46 1.33 1m4fA10 LYS 18 HD2 0.00 0.12 -0.13 -0.04 1.69 1.64 1m4fA10 LYS 18 HD3 0.00 -0.04 -0.14 -0.04 1.68 1.46 1m4fA10 LYS 18 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1m4fA10 LYS 18 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1m4fA10 CYS 19 H -0.00 0.15 0.08 -0.55 8.50 8.19 1m4fA10 CYS 19 HA -0.11 -0.03 0.53 -0.75 4.58 4.21 1m4fA10 CYS 19 HB2 0.06 0.01 0.12 -0.04 2.97 3.12 1m4fA10 CYS 19 HB3 0.07 0.03 -0.02 -0.04 2.97 3.01 1m4fA10 GLY 20 H -0.13 0.44 0.28 -0.55 8.43 8.47 1m4fA10 GLY 20 HA2 0.35 -0.03 0.36 -0.51 4.01 4.18 1m4fA10 GLY 20 HA3 0.11 0.12 0.43 -0.51 4.01 4.16 1m4fA10 MET 21 H 0.15 0.09 0.16 -0.55 8.47 8.33 1m4fA10 MET 21 HA 0.25 0.02 0.41 -0.75 4.52 4.45 1m4fA10 MET 21 HB2 0.06 -0.00 0.14 -0.04 2.15 2.31 1m4fA10 MET 21 HB3 0.07 -0.00 0.01 -0.04 2.03 2.06 1m4fA10 MET 21 HG2 0.07 -0.04 0.10 -0.04 2.63 2.71 1m4fA10 MET 21 HG3 0.03 0.03 0.04 -0.04 2.56 2.62 1m4fA10 MET 21 HE3 0.05 0.04 -0.00 -0.04 2.10 2.14 1m4fA10 CYS 22 H 0.09 0.29 -0.06 -0.55 8.50 8.27 1m4fA10 CYS 22 HA 0.02 0.21 0.87 -0.75 4.58 4.92 1m4fA10 CYS 22 HB2 0.01 0.21 0.20 -0.04 2.97 3.35 1m4fA10 CYS 22 HB3 -0.00 -0.02 0.10 -0.04 2.97 3.00 1m4fA10 CYS 23 H 0.03 0.15 -0.31 -0.55 8.50 7.82 1m4fA10 CYS 23 HA 0.02 -0.23 0.47 -0.75 4.58 4.09 1m4fA10 CYS 23 HB2 0.01 -0.05 0.14 -0.04 2.97 3.03 1m4fA10 CYS 23 HB3 -0.00 0.09 -0.01 -0.04 2.97 3.00 1m4fA10 LYS 24 H 0.01 0.05 0.01 -0.55 8.42 7.93 1m4fA10 LYS 24 HA 0.01 0.05 0.47 -0.75 4.32 4.10 1m4fA10 LYS 24 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1m4fA10 LYS 24 HB3 -0.00 0.06 0.05 -0.04 1.79 1.86 1m4fA10 LYS 24 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1m4fA10 LYS 24 HG3 0.01 -0.09 0.07 -0.04 1.46 1.40 1m4fA10 LYS 24 HD2 0.00 0.01 -0.06 -0.04 1.69 1.61 1m4fA10 LYS 24 HD3 0.00 0.02 -0.21 -0.04 1.68 1.45 1m4fA10 LYS 24 HE2 0.00 -0.01 -0.15 -0.04 2.99 2.79 1m4fA10 LYS 24 HE3 0.00 0.01 -0.26 -0.04 2.99 2.70 1m4fA10 THR 25 H 0.01 0.22 0.10 -0.55 8.28 8.06 1m4fA10 THR 25 HA 0.00 0.16 0.33 -0.75 4.39 4.12 1m4fA10 THR 25 HB 0.01 -0.04 -0.01 -0.04 4.32 4.24 1m4fA10 THR 25 HG23 0.00 -0.01 0.03 -0.04 1.22 1.21