============================================================================= 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 -14.399 -2.248 2.632 -99.200 -91.000 PHE 4 1.000 -13.300 2.264 -2.686 -99.200 -91.000 PHE 9 1.000 3.724 7.658 0.074 -99.200 -91.000 HIS 15 0.900 14.232 -6.377 2.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA9 ASP 1 HA 0.05 0.01 0.18 -0.75 4.63 4.11 1m4fA9 ASP 1 HB2 0.03 0.07 0.00 -0.04 2.71 2.77 1m4fA9 ASP 1 HB3 0.04 -0.12 0.01 -0.04 2.70 2.59 1m4fA9 THR 2 H 0.06 0.09 -0.02 -0.55 8.28 7.86 1m4fA9 THR 2 HA 0.07 0.22 0.87 -0.75 4.39 4.80 1m4fA9 THR 2 HB 0.03 -0.11 0.11 -0.04 4.32 4.30 1m4fA9 THR 2 HG23 0.01 0.00 -0.09 -0.04 1.22 1.09 1m4fA9 HIS 3 H 0.07 0.10 0.08 -0.55 8.41 8.11 1m4fA9 HIS 3 HA -0.34 0.15 0.54 -0.75 4.63 4.23 1m4fA9 HIS 3 HB2 -0.10 -0.01 0.11 -0.04 3.26 3.22 1m4fA9 HIS 3 HB3 -0.07 -0.03 0.19 -0.04 3.20 3.25 1m4fA9 HIS 3 HD2 -0.05 -0.04 0.03 -0.04 6.97 6.86 1m4fA9 HIS 3 HE1 -0.10 -0.01 -0.02 -0.04 7.75 7.58 1m4fA9 PHE 4 H -0.43 0.55 -0.09 -0.55 8.34 7.82 1m4fA9 PHE 4 HA -0.06 -0.03 0.29 -0.75 4.62 4.07 1m4fA9 PHE 4 HB2 -0.05 0.05 -0.03 -0.04 3.15 3.09 1m4fA9 PHE 4 HB3 -0.03 -0.00 0.02 -0.04 3.06 3.01 1m4fA9 PHE 4 HD2 -0.04 0.08 0.01 -0.04 7.28 7.28 1m4fA9 PHE 4 HE2 -0.02 -0.02 0.03 -0.04 7.38 7.33 1m4fA9 PHE 4 HZ -0.00 -0.04 0.02 -0.04 7.32 7.26 1m4fA9 PRO 5 HA -0.13 0.17 0.53 -0.51 4.44 4.50 1m4fA9 PRO 5 HB2 0.00 -0.33 0.26 -0.04 2.28 2.17 1m4fA9 PRO 5 HB3 -0.04 0.12 0.12 -0.04 2.02 2.18 1m4fA9 PRO 5 HG2 0.03 -0.12 -0.03 -0.04 2.03 1.87 1m4fA9 PRO 5 HG3 0.02 0.11 -0.07 -0.04 2.03 2.05 1m4fA9 PRO 5 HD2 0.07 0.01 0.03 -0.04 3.68 3.76 1m4fA9 PRO 5 HD3 0.02 0.18 0.10 -0.04 3.65 3.92 1m4fA9 ILE 6 H 0.01 0.11 0.15 -0.55 8.25 7.97 1m4fA9 ILE 6 HA 0.03 0.17 0.47 -0.75 4.18 4.10 1m4fA9 ILE 6 HB 0.03 0.02 0.01 -0.04 1.89 1.91 1m4fA9 ILE 6 HG12 0.02 -0.03 0.17 -0.04 1.49 1.61 1m4fA9 ILE 6 HG13 0.03 -0.14 -0.00 -0.04 1.21 1.05 1m4fA9 ILE 6 HG23 0.02 0.02 0.03 -0.04 0.93 0.95 1m4fA9 ILE 6 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 1m4fA9 CYS 7 H 0.03 -0.01 -0.13 -0.55 8.50 7.84 1m4fA9 CYS 7 HA 0.04 0.29 0.06 -0.75 4.58 4.21 1m4fA9 CYS 7 HB2 0.04 -0.02 -0.31 -0.04 2.97 2.64 1m4fA9 CYS 7 HB3 0.03 0.20 -0.05 -0.04 2.97 3.10 1m4fA9 ILE 8 H 0.04 -0.02 -0.10 -0.55 8.25 7.61 1m4fA9 ILE 8 HA 0.07 0.02 0.29 -0.75 4.18 3.81 1m4fA9 ILE 8 HB 0.05 0.07 0.05 -0.04 1.89 2.01 1m4fA9 ILE 8 HG12 0.02 -0.05 0.09 -0.04 1.49 1.52 1m4fA9 ILE 8 HG13 0.01 0.06 -0.10 -0.04 1.21 1.15 1m4fA9 ILE 8 HG23 0.03 -0.01 0.02 -0.04 0.93 0.93 1m4fA9 ILE 8 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 1m4fA9 PHE 9 H 0.19 0.04 0.18 -0.55 8.34 8.20 1m4fA9 PHE 9 HA 0.00 0.08 0.54 -0.75 4.62 4.48 1m4fA9 PHE 9 HB2 -0.00 0.02 0.13 -0.04 3.15 3.26 1m4fA9 PHE 9 HB3 0.00 -0.04 0.08 -0.04 3.06 3.06 1m4fA9 PHE 9 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.14 1m4fA9 PHE 9 HE2 -0.00 -0.04 -0.10 -0.04 7.38 7.20 1m4fA9 PHE 9 HZ -0.00 -0.01 -0.10 -0.04 7.32 7.16 1m4fA9 CYS 10 H -0.69 0.62 0.38 -0.55 8.50 8.26 1m4fA9 CYS 10 HA -0.35 0.06 0.72 -0.75 4.58 4.26 1m4fA9 CYS 10 HB2 -0.15 -0.04 -0.02 -0.04 2.97 2.72 1m4fA9 CYS 10 HB3 -0.12 0.11 -0.13 -0.04 2.97 2.79 1m4fA9 CYS 11 H -0.31 0.19 0.09 -0.55 8.50 7.92 1m4fA9 CYS 11 HA -0.23 0.11 1.07 -0.75 4.58 4.79 1m4fA9 CYS 11 HB2 -0.39 0.02 -0.13 -0.04 2.97 2.43 1m4fA9 CYS 11 HB3 -0.15 -0.03 0.11 -0.04 2.97 2.87 1m4fA9 GLY 12 H -0.08 0.71 0.20 -0.55 8.43 8.71 1m4fA9 GLY 12 HA2 -0.03 -0.09 0.70 -0.51 4.01 4.08 1m4fA9 GLY 12 HA3 -0.03 0.21 0.48 -0.51 4.01 4.16 1m4fA9 CYS 13 H -0.01 0.11 0.17 -0.55 8.50 8.22 1m4fA9 CYS 13 HA 0.00 0.10 0.26 -0.75 4.58 4.19 1m4fA9 CYS 13 HB2 0.01 0.08 0.09 -0.04 2.97 3.10 1m4fA9 CYS 13 HB3 0.01 -0.12 0.20 -0.04 2.97 3.01 1m4fA9 CYS 14 H 0.03 -0.03 -0.00 -0.55 8.50 7.95 1m4fA9 CYS 14 HA 0.02 0.29 0.77 -0.75 4.58 4.90 1m4fA9 CYS 14 HB2 0.05 0.02 0.01 -0.04 2.97 3.01 1m4fA9 CYS 14 HB3 0.02 0.08 -0.00 -0.04 2.97 3.04 1m4fA9 HIS 15 H 0.11 0.03 0.05 -0.55 8.41 8.06 1m4fA9 HIS 15 HA -0.01 0.11 0.36 -0.75 4.63 4.34 1m4fA9 HIS 15 HB2 -0.01 0.00 0.14 -0.04 3.26 3.36 1m4fA9 HIS 15 HB3 -0.01 -0.09 0.12 -0.04 3.20 3.18 1m4fA9 HIS 15 HD2 -0.01 0.01 0.04 -0.04 6.97 6.97 1m4fA9 HIS 15 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1m4fA9 ARG 16 H 0.07 -0.02 -0.25 -0.55 8.46 7.70 1m4fA9 ARG 16 HA -0.11 0.19 0.60 -0.75 4.34 4.27 1m4fA9 ARG 16 HB2 0.00 -0.11 0.12 -0.04 1.90 1.87 1m4fA9 ARG 16 HB3 -0.04 0.07 0.13 -0.04 1.80 1.92 1m4fA9 ARG 16 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 1m4fA9 ARG 16 HG3 -0.06 0.07 -0.03 -0.04 1.67 1.61 1m4fA9 ARG 16 HD2 0.11 -0.10 -0.07 -0.04 3.22 3.11 1m4fA9 ARG 16 HD3 0.03 0.04 -0.07 -0.04 3.22 3.18 1m4fA9 SER 17 H -0.05 0.37 -0.18 -0.55 8.46 8.05 1m4fA9 SER 17 HA -0.01 0.30 0.22 -0.75 4.49 4.24 1m4fA9 SER 17 HB2 -0.03 -0.07 0.16 -0.04 3.95 3.98 1m4fA9 SER 17 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.00 1m4fA9 LYS 18 H -0.03 0.94 0.06 -0.55 8.42 8.84 1m4fA9 LYS 18 HA -0.01 0.09 0.70 -0.75 4.32 4.35 1m4fA9 LYS 18 HB2 -0.02 -0.00 -0.10 -0.04 1.87 1.70 1m4fA9 LYS 18 HB3 -0.02 0.08 -0.21 -0.04 1.79 1.59 1m4fA9 LYS 18 HG2 -0.04 -0.11 -0.35 -0.04 1.46 0.92 1m4fA9 LYS 18 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.32 1m4fA9 LYS 18 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.48 1m4fA9 LYS 18 HD3 -0.03 0.03 -0.12 -0.04 1.68 1.52 1m4fA9 LYS 18 HE2 -0.05 -0.05 -0.17 -0.04 2.99 2.68 1m4fA9 LYS 18 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.82 1m4fA9 CYS 19 H -0.00 0.23 0.14 -0.55 8.50 8.32 1m4fA9 CYS 19 HA -0.10 0.15 1.19 -0.75 4.58 5.07 1m4fA9 CYS 19 HB2 0.04 0.01 0.10 -0.04 2.97 3.07 1m4fA9 CYS 19 HB3 0.03 0.03 0.06 -0.04 2.97 3.05 1m4fA9 GLY 20 H -0.14 0.84 0.41 -0.55 8.43 8.99 1m4fA9 GLY 20 HA2 0.24 0.03 0.38 -0.51 4.01 4.15 1m4fA9 GLY 20 HA3 0.07 0.05 0.44 -0.51 4.01 4.05 1m4fA9 MET 21 H 0.09 0.16 0.15 -0.55 8.47 8.32 1m4fA9 MET 21 HA 0.17 0.12 0.82 -0.75 4.52 4.87 1m4fA9 MET 21 HB2 0.06 -0.04 0.14 -0.04 2.15 2.27 1m4fA9 MET 21 HB3 0.08 0.16 -0.03 -0.04 2.03 2.20 1m4fA9 MET 21 HG2 0.17 0.03 -0.05 -0.04 2.63 2.74 1m4fA9 MET 21 HG3 0.12 -0.09 -0.00 -0.04 2.56 2.55 1m4fA9 MET 21 HE3 0.02 0.04 -0.01 -0.04 2.10 2.11 1m4fA9 CYS 22 H 0.03 0.48 0.00 -0.55 8.50 8.47 1m4fA9 CYS 22 HA 0.01 0.11 0.62 -0.75 4.58 4.56 1m4fA9 CYS 22 HB2 -0.01 0.17 0.09 -0.04 2.97 3.19 1m4fA9 CYS 22 HB3 -0.00 -0.01 0.06 -0.04 2.97 2.98 1m4fA9 CYS 23 H 0.03 0.30 -0.19 -0.55 8.50 8.09 1m4fA9 CYS 23 HA 0.04 -0.04 0.40 -0.75 4.58 4.22 1m4fA9 CYS 23 HB2 0.04 0.09 0.15 -0.04 2.97 3.20 1m4fA9 CYS 23 HB3 0.06 -0.02 0.13 -0.04 2.97 3.10 1m4fA9 LYS 24 H 0.05 0.11 0.07 -0.55 8.42 8.09 1m4fA9 LYS 24 HA 0.03 -0.01 0.45 -0.75 4.32 4.04 1m4fA9 LYS 24 HB2 0.05 0.12 0.08 -0.04 1.87 2.07 1m4fA9 LYS 24 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 1m4fA9 LYS 24 HG2 0.06 -0.11 -0.08 -0.04 1.46 1.29 1m4fA9 LYS 24 HG3 0.06 0.02 -0.19 -0.04 1.46 1.32 1m4fA9 LYS 24 HD2 0.04 0.14 -0.28 -0.04 1.69 1.56 1m4fA9 LYS 24 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 1m4fA9 LYS 24 HE2 0.04 -0.05 0.06 -0.04 2.99 3.00 1m4fA9 LYS 24 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1m4fA9 THR 25 H 0.02 0.05 0.08 -0.55 8.28 7.88 1m4fA9 THR 25 HA 0.01 0.14 0.16 -0.75 4.39 3.94 1m4fA9 THR 25 HB 0.01 0.04 0.07 -0.04 4.32 4.39 1m4fA9 THR 25 HG23 0.02 -0.00 0.04 -0.04 1.22 1.24