============================================================================= 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 -10.553 -4.754 -0.053 -99.200 -91.000 PHE 4 1.000 -9.070 1.337 -4.528 -99.200 -91.000 PHE 9 1.000 3.437 7.538 0.936 -99.200 -91.000 HIS 15 0.900 13.016 -3.652 4.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA13 ASP 1 HA -0.54 -0.05 0.09 -0.75 4.63 3.36 1m4fA13 ASP 1 HB2 -0.05 0.01 0.05 -0.04 2.71 2.67 1m4fA13 ASP 1 HB3 -0.04 0.01 0.13 -0.04 2.70 2.77 1m4fA13 THR 2 H -0.31 0.06 0.04 -0.55 8.28 7.52 1m4fA13 THR 2 HA 0.08 0.22 0.87 -0.75 4.39 4.80 1m4fA13 THR 2 HB 0.10 -0.06 0.07 -0.04 4.32 4.39 1m4fA13 THR 2 HG23 0.09 -0.00 -0.06 -0.04 1.22 1.21 1m4fA13 HIS 3 H 0.22 0.08 0.08 -0.55 8.41 8.25 1m4fA13 HIS 3 HA 0.03 0.18 0.52 -0.75 4.63 4.61 1m4fA13 HIS 3 HB2 -0.01 0.04 0.13 -0.04 3.26 3.38 1m4fA13 HIS 3 HB3 -0.02 0.01 0.09 -0.04 3.20 3.23 1m4fA13 HIS 3 HD2 -0.03 0.01 0.06 -0.04 6.97 6.97 1m4fA13 HIS 3 HE1 -0.08 0.08 0.03 -0.04 7.75 7.73 1m4fA13 PHE 4 H 0.13 0.52 -0.49 -0.55 8.34 7.95 1m4fA13 PHE 4 HA -0.12 -0.05 0.21 -0.75 4.62 3.91 1m4fA13 PHE 4 HB2 -0.02 0.02 0.11 -0.04 3.15 3.22 1m4fA13 PHE 4 HB3 -0.03 0.04 -0.05 -0.04 3.06 2.98 1m4fA13 PHE 4 HD2 -0.02 0.11 -0.03 -0.04 7.28 7.30 1m4fA13 PHE 4 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.31 1m4fA13 PHE 4 HZ -0.01 0.04 -0.04 -0.04 7.32 7.26 1m4fA13 PRO 5 HA 0.06 0.15 0.50 -0.51 4.44 4.64 1m4fA13 PRO 5 HB2 0.03 -0.34 0.30 -0.04 2.28 2.23 1m4fA13 PRO 5 HB3 0.04 0.11 0.15 -0.04 2.02 2.27 1m4fA13 PRO 5 HG2 -0.00 -0.24 0.17 -0.04 2.03 1.91 1m4fA13 PRO 5 HG3 -0.05 0.18 0.13 -0.04 2.03 2.26 1m4fA13 PRO 5 HD2 -0.03 -0.09 0.05 -0.04 3.68 3.57 1m4fA13 PRO 5 HD3 -0.24 0.26 0.07 -0.04 3.65 3.70 1m4fA13 ILE 6 H 0.03 0.14 0.16 -0.55 8.25 8.02 1m4fA13 ILE 6 HA 0.04 0.15 0.44 -0.75 4.18 4.05 1m4fA13 ILE 6 HB 0.03 0.02 0.01 -0.04 1.89 1.91 1m4fA13 ILE 6 HG12 0.03 -0.01 0.17 -0.04 1.49 1.63 1m4fA13 ILE 6 HG13 0.03 -0.16 -0.04 -0.04 1.21 1.00 1m4fA13 ILE 6 HG23 0.03 0.01 0.03 -0.04 0.93 0.95 1m4fA13 ILE 6 HD13 0.02 0.02 0.02 -0.04 0.88 0.91 1m4fA13 CYS 7 H 0.04 0.04 -0.20 -0.55 8.50 7.83 1m4fA13 CYS 7 HA 0.05 0.02 -0.01 -0.75 4.58 3.89 1m4fA13 CYS 7 HB2 0.07 0.28 -0.20 -0.04 2.97 3.08 1m4fA13 CYS 7 HB3 0.09 -0.09 0.05 -0.04 2.97 2.98 1m4fA13 ILE 8 H 0.04 0.03 -0.18 -0.55 8.25 7.60 1m4fA13 ILE 8 HA 0.07 0.02 0.30 -0.75 4.18 3.82 1m4fA13 ILE 8 HB 0.04 0.09 0.00 -0.04 1.89 1.99 1m4fA13 ILE 8 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 1m4fA13 ILE 8 HG13 0.02 0.00 -0.05 -0.04 1.21 1.14 1m4fA13 ILE 8 HG23 0.03 -0.00 0.00 -0.04 0.93 0.92 1m4fA13 ILE 8 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 1m4fA13 PHE 9 H 0.19 0.06 0.19 -0.55 8.34 8.23 1m4fA13 PHE 9 HA 0.01 0.08 0.49 -0.75 4.62 4.45 1m4fA13 PHE 9 HB2 0.00 0.03 0.13 -0.04 3.15 3.27 1m4fA13 PHE 9 HB3 0.00 -0.04 0.08 -0.04 3.06 3.06 1m4fA13 PHE 9 HD2 0.00 0.01 -0.08 -0.04 7.28 7.18 1m4fA13 PHE 9 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.23 1m4fA13 PHE 9 HZ -0.00 -0.02 -0.10 -0.04 7.32 7.16 1m4fA13 CYS 10 H -0.53 0.58 0.37 -0.55 8.50 8.37 1m4fA13 CYS 10 HA -0.40 0.05 0.65 -0.75 4.58 4.13 1m4fA13 CYS 10 HB2 -0.15 -0.05 0.01 -0.04 2.97 2.75 1m4fA13 CYS 10 HB3 -0.11 0.13 -0.14 -0.04 2.97 2.80 1m4fA13 CYS 11 H -0.33 0.21 0.14 -0.55 8.50 7.97 1m4fA13 CYS 11 HA -0.20 0.08 1.07 -0.75 4.58 4.77 1m4fA13 CYS 11 HB2 -0.38 0.04 -0.13 -0.04 2.97 2.45 1m4fA13 CYS 11 HB3 -0.20 -0.02 0.10 -0.04 2.97 2.82 1m4fA13 GLY 12 H -0.08 0.57 0.09 -0.55 8.43 8.46 1m4fA13 GLY 12 HA2 -0.09 -0.06 0.82 -0.51 4.01 4.17 1m4fA13 GLY 12 HA3 -0.04 0.18 0.50 -0.51 4.01 4.14 1m4fA13 CYS 13 H -0.10 0.21 0.11 -0.55 8.50 8.18 1m4fA13 CYS 13 HA -0.03 0.10 0.37 -0.75 4.58 4.27 1m4fA13 CYS 13 HB2 -0.03 0.04 -0.06 -0.04 2.97 2.88 1m4fA13 CYS 13 HB3 -0.06 0.04 0.04 -0.04 2.97 2.95 1m4fA13 CYS 14 H -0.09 -0.09 0.00 -0.55 8.50 7.77 1m4fA13 CYS 14 HA 0.02 0.29 0.85 -0.75 4.58 4.98 1m4fA13 CYS 14 HB2 0.01 -0.06 0.07 -0.04 2.97 2.95 1m4fA13 CYS 14 HB3 0.04 0.06 0.01 -0.04 2.97 3.04 1m4fA13 HIS 15 H -0.05 -0.06 0.05 -0.55 8.41 7.81 1m4fA13 HIS 15 HA -0.01 0.10 0.38 -0.75 4.63 4.35 1m4fA13 HIS 15 HB2 -0.02 -0.15 0.22 -0.04 3.26 3.28 1m4fA13 HIS 15 HB3 -0.01 0.07 0.08 -0.04 3.20 3.30 1m4fA13 HIS 15 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.85 1m4fA13 HIS 15 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 1m4fA13 ARG 16 H 0.10 0.02 0.02 -0.55 8.46 8.05 1m4fA13 ARG 16 HA 0.03 0.17 0.67 -0.75 4.34 4.46 1m4fA13 ARG 16 HB2 0.02 -0.05 0.14 -0.04 1.90 1.96 1m4fA13 ARG 16 HB3 0.01 0.05 -0.06 -0.04 1.80 1.76 1m4fA13 ARG 16 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 1m4fA13 ARG 16 HG3 0.02 0.06 -0.03 -0.04 1.67 1.67 1m4fA13 ARG 16 HD2 0.02 0.05 -0.06 -0.04 3.22 3.19 1m4fA13 ARG 16 HD3 0.06 -0.10 -0.26 -0.04 3.22 2.89 1m4fA13 SER 17 H 0.01 0.17 0.02 -0.55 8.46 8.12 1m4fA13 SER 17 HA 0.00 0.29 0.38 -0.75 4.49 4.41 1m4fA13 SER 17 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 1m4fA13 SER 17 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1m4fA13 LYS 18 H -0.01 0.68 -0.33 -0.55 8.42 8.21 1m4fA13 LYS 18 HA 0.00 0.12 0.72 -0.75 4.32 4.41 1m4fA13 LYS 18 HB2 0.00 0.01 -0.12 -0.04 1.87 1.73 1m4fA13 LYS 18 HB3 0.00 0.08 -0.22 -0.04 1.79 1.61 1m4fA13 LYS 18 HG2 -0.00 -0.13 -0.26 -0.04 1.46 1.02 1m4fA13 LYS 18 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1m4fA13 LYS 18 HD2 0.00 0.03 -0.13 -0.04 1.69 1.55 1m4fA13 LYS 18 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.52 1m4fA13 LYS 18 HE2 0.00 0.03 -0.14 -0.04 2.99 2.84 1m4fA13 LYS 18 HE3 -0.00 0.02 -0.10 -0.04 2.99 2.87 1m4fA13 CYS 19 H 0.01 0.26 0.11 -0.55 8.50 8.34 1m4fA13 CYS 19 HA -0.06 0.10 1.13 -0.75 4.58 5.00 1m4fA13 CYS 19 HB2 0.04 0.03 0.10 -0.04 2.97 3.10 1m4fA13 CYS 19 HB3 0.04 0.06 0.05 -0.04 2.97 3.08 1m4fA13 GLY 20 H -0.05 0.75 0.36 -0.55 8.43 8.95 1m4fA13 GLY 20 HA2 0.26 0.04 0.38 -0.51 4.01 4.18 1m4fA13 GLY 20 HA3 0.10 0.04 0.44 -0.51 4.01 4.08 1m4fA13 MET 21 H 0.12 0.15 0.14 -0.55 8.47 8.33 1m4fA13 MET 21 HA 0.18 0.16 0.71 -0.75 4.52 4.81 1m4fA13 MET 21 HB2 0.11 -0.04 0.15 -0.04 2.15 2.33 1m4fA13 MET 21 HB3 0.11 0.08 -0.04 -0.04 2.03 2.13 1m4fA13 MET 21 HG2 0.15 0.08 -0.04 -0.04 2.63 2.77 1m4fA13 MET 21 HG3 0.12 -0.09 0.02 -0.04 2.56 2.56 1m4fA13 MET 21 HE3 0.06 -0.01 0.02 -0.04 2.10 2.12 1m4fA13 CYS 22 H 0.05 0.58 0.00 -0.55 8.50 8.58 1m4fA13 CYS 22 HA -0.00 0.12 0.53 -0.75 4.58 4.48 1m4fA13 CYS 22 HB2 -0.01 0.16 0.07 -0.04 2.97 3.15 1m4fA13 CYS 22 HB3 -0.01 0.01 0.10 -0.04 2.97 3.03 1m4fA13 CYS 23 H 0.02 0.39 -0.54 -0.55 8.50 7.83 1m4fA13 CYS 23 HA -0.00 -0.15 0.31 -0.75 4.58 3.98 1m4fA13 CYS 23 HB2 -0.14 -0.05 0.09 -0.04 2.97 2.82 1m4fA13 CYS 23 HB3 -0.10 -0.01 -0.04 -0.04 2.97 2.78 1m4fA13 LYS 24 H -0.16 0.06 -0.05 -0.55 8.42 7.72 1m4fA13 LYS 24 HA -0.21 0.03 0.47 -0.75 4.32 3.86 1m4fA13 LYS 24 HB2 -0.06 0.06 0.00 -0.04 1.87 1.83 1m4fA13 LYS 24 HB3 -0.30 -0.02 0.05 -0.04 1.79 1.47 1m4fA13 LYS 24 HG2 -0.11 0.06 -0.00 -0.04 1.46 1.37 1m4fA13 LYS 24 HG3 -0.11 -0.12 0.05 -0.04 1.46 1.24 1m4fA13 LYS 24 HD2 -0.04 0.00 -0.37 -0.04 1.69 1.24 1m4fA13 LYS 24 HD3 -0.03 0.07 -0.17 -0.04 1.68 1.51 1m4fA13 LYS 24 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1m4fA13 LYS 24 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1m4fA13 THR 25 H 0.04 0.05 0.08 -0.55 8.28 7.89 1m4fA13 THR 25 HA 0.00 0.16 0.20 -0.75 4.39 3.99 1m4fA13 THR 25 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1m4fA13 THR 25 HG23 0.03 0.01 0.06 -0.04 1.22 1.29