============================================================================= 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 -13.674 -1.798 -5.947 -99.200 -91.000 PHE 4 1.000 -12.685 4.364 -1.300 -99.200 -91.000 PHE 9 1.000 3.227 7.910 -0.565 -99.200 -91.000 HIS 15 0.900 9.293 -6.038 3.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA1 ASP 1 HA 0.03 -0.01 0.16 -0.75 4.63 4.05 1m4fA1 ASP 1 HB2 0.02 0.00 -0.04 -0.04 2.71 2.65 1m4fA1 ASP 1 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 1m4fA1 THR 2 H 0.02 0.15 0.03 -0.55 8.28 7.93 1m4fA1 THR 2 HA 0.06 -0.00 0.42 -0.75 4.39 4.12 1m4fA1 THR 2 HB 0.02 0.05 0.05 -0.04 4.32 4.40 1m4fA1 THR 2 HG23 0.04 -0.05 -0.15 -0.04 1.22 1.02 1m4fA1 HIS 3 H 0.17 0.09 0.16 -0.55 8.41 8.28 1m4fA1 HIS 3 HA 0.06 0.12 0.41 -0.75 4.63 4.46 1m4fA1 HIS 3 HB2 0.04 0.01 0.13 -0.04 3.26 3.42 1m4fA1 HIS 3 HB3 0.08 -0.05 0.09 -0.04 3.20 3.28 1m4fA1 HIS 3 HD2 0.04 -0.01 -0.08 -0.04 6.97 6.88 1m4fA1 HIS 3 HE1 0.00 -0.02 0.01 -0.04 7.75 7.71 1m4fA1 PHE 4 H 0.18 -0.03 -0.25 -0.55 8.34 7.68 1m4fA1 PHE 4 HA -0.09 0.20 0.61 -0.75 4.62 4.59 1m4fA1 PHE 4 HB2 -0.11 0.03 -0.16 -0.04 3.15 2.86 1m4fA1 PHE 4 HB3 0.01 -0.07 0.09 -0.04 3.06 3.05 1m4fA1 PHE 4 HD2 -0.03 -0.01 0.03 -0.04 7.28 7.23 1m4fA1 PHE 4 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.28 1m4fA1 PHE 4 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 1m4fA1 PRO 5 HA -0.13 0.07 0.41 -0.51 4.44 4.28 1m4fA1 PRO 5 HB2 -0.05 -0.19 0.35 -0.04 2.28 2.34 1m4fA1 PRO 5 HB3 -0.03 -0.03 0.14 -0.04 2.02 2.06 1m4fA1 PRO 5 HG2 -0.02 -0.12 -0.02 -0.04 2.03 1.82 1m4fA1 PRO 5 HG3 0.00 0.09 -0.12 -0.04 2.03 1.96 1m4fA1 PRO 5 HD2 0.04 0.16 -0.21 -0.04 3.68 3.62 1m4fA1 PRO 5 HD3 0.04 0.11 -0.55 -0.04 3.65 3.21 1m4fA1 ILE 6 H -0.09 0.19 0.20 -0.55 8.25 8.01 1m4fA1 ILE 6 HA -0.17 0.18 0.60 -0.75 4.18 4.04 1m4fA1 ILE 6 HB -0.05 -0.01 0.03 -0.04 1.89 1.82 1m4fA1 ILE 6 HG12 -0.04 0.07 0.23 -0.04 1.49 1.71 1m4fA1 ILE 6 HG13 -0.03 -0.19 0.07 -0.04 1.21 1.02 1m4fA1 ILE 6 HG23 -0.07 0.02 0.03 -0.04 0.93 0.86 1m4fA1 ILE 6 HD13 -0.02 0.02 0.06 -0.04 0.88 0.89 1m4fA1 CYS 7 H -0.04 0.18 0.03 -0.55 8.50 8.12 1m4fA1 CYS 7 HA 0.01 -0.02 -0.19 -0.75 4.58 3.63 1m4fA1 CYS 7 HB2 0.01 0.25 -0.31 -0.04 2.97 2.88 1m4fA1 CYS 7 HB3 0.04 -0.09 0.07 -0.04 2.97 2.95 1m4fA1 ILE 8 H 0.00 0.11 -0.31 -0.55 8.25 7.51 1m4fA1 ILE 8 HA 0.05 0.06 0.37 -0.75 4.18 3.91 1m4fA1 ILE 8 HB 0.03 0.07 0.00 -0.04 1.89 1.95 1m4fA1 ILE 8 HG12 0.00 0.05 0.08 -0.04 1.49 1.58 1m4fA1 ILE 8 HG13 0.01 -0.04 0.01 -0.04 1.21 1.15 1m4fA1 ILE 8 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1m4fA1 ILE 8 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1m4fA1 PHE 9 H 0.19 0.12 0.20 -0.55 8.34 8.29 1m4fA1 PHE 9 HA 0.00 -0.03 0.35 -0.75 4.62 4.19 1m4fA1 PHE 9 HB2 0.00 0.06 0.13 -0.04 3.15 3.30 1m4fA1 PHE 9 HB3 0.00 -0.00 0.08 -0.04 3.06 3.10 1m4fA1 PHE 9 HD2 0.00 0.01 -0.11 -0.04 7.28 7.14 1m4fA1 PHE 9 HE2 0.00 0.01 -0.14 -0.04 7.38 7.21 1m4fA1 PHE 9 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 1m4fA1 CYS 10 H -0.40 0.27 0.08 -0.55 8.50 7.90 1m4fA1 CYS 10 HA -0.33 0.04 0.61 -0.75 4.58 4.15 1m4fA1 CYS 10 HB2 -0.11 -0.04 0.01 -0.04 2.97 2.79 1m4fA1 CYS 10 HB3 -0.08 0.14 -0.16 -0.04 2.97 2.82 1m4fA1 CYS 11 H -0.42 0.16 0.09 -0.55 8.50 7.77 1m4fA1 CYS 11 HA -0.24 -0.13 0.67 -0.75 4.58 4.13 1m4fA1 CYS 11 HB2 -0.17 0.01 0.09 -0.04 2.97 2.86 1m4fA1 CYS 11 HB3 -0.10 0.10 -0.18 -0.04 2.97 2.75 1m4fA1 GLY 12 H -0.06 0.40 0.11 -0.55 8.43 8.33 1m4fA1 GLY 12 HA2 -0.02 -0.13 0.45 -0.51 4.01 3.79 1m4fA1 GLY 12 HA3 -0.01 0.28 0.54 -0.51 4.01 4.31 1m4fA1 CYS 13 H -0.05 0.20 0.32 -0.55 8.50 8.42 1m4fA1 CYS 13 HA -0.04 0.07 0.34 -0.75 4.58 4.19 1m4fA1 CYS 13 HB2 -0.05 0.01 -0.05 -0.04 2.97 2.84 1m4fA1 CYS 13 HB3 -0.06 0.08 0.11 -0.04 2.97 3.06 1m4fA1 CYS 14 H -0.11 -0.07 -0.05 -0.55 8.50 7.73 1m4fA1 CYS 14 HA -0.08 0.29 0.88 -0.75 4.58 4.92 1m4fA1 CYS 14 HB2 -0.36 -0.09 0.08 -0.04 2.97 2.56 1m4fA1 CYS 14 HB3 -0.16 0.06 -0.00 -0.04 2.97 2.83 1m4fA1 HIS 15 H -0.29 -0.03 0.02 -0.55 8.41 7.56 1m4fA1 HIS 15 HA -0.01 0.10 0.37 -0.75 4.63 4.33 1m4fA1 HIS 15 HB2 -0.02 -0.14 0.20 -0.04 3.26 3.26 1m4fA1 HIS 15 HB3 -0.01 0.07 0.08 -0.04 3.20 3.29 1m4fA1 HIS 15 HD2 -0.02 0.00 0.05 -0.04 6.97 6.96 1m4fA1 HIS 15 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 1m4fA1 ARG 16 H 0.13 0.04 -0.00 -0.55 8.46 8.08 1m4fA1 ARG 16 HA 0.03 0.17 0.68 -0.75 4.34 4.47 1m4fA1 ARG 16 HB2 0.04 -0.04 0.16 -0.04 1.90 2.02 1m4fA1 ARG 16 HB3 0.02 0.05 -0.03 -0.04 1.80 1.79 1m4fA1 ARG 16 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 1m4fA1 ARG 16 HG3 0.02 0.05 -0.02 -0.04 1.67 1.68 1m4fA1 ARG 16 HD2 0.06 -0.08 -0.31 -0.04 3.22 2.84 1m4fA1 ARG 16 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 1m4fA1 SER 17 H 0.01 0.18 0.01 -0.55 8.46 8.11 1m4fA1 SER 17 HA -0.01 0.36 0.35 -0.75 4.49 4.44 1m4fA1 SER 17 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 1m4fA1 SER 17 HB3 -0.00 -0.02 0.16 -0.04 3.93 4.02 1m4fA1 LYS 18 H 0.00 0.76 -0.35 -0.55 8.42 8.28 1m4fA1 LYS 18 HA 0.01 0.08 0.68 -0.75 4.32 4.34 1m4fA1 LYS 18 HB2 0.02 0.05 -0.01 -0.04 1.87 1.89 1m4fA1 LYS 18 HB3 0.01 0.06 -0.25 -0.04 1.79 1.57 1m4fA1 LYS 18 HG2 0.01 -0.12 -0.21 -0.04 1.46 1.10 1m4fA1 LYS 18 HG3 0.02 0.04 -0.20 -0.04 1.46 1.27 1m4fA1 LYS 18 HD2 0.02 0.04 -0.08 -0.04 1.69 1.63 1m4fA1 LYS 18 HD3 0.02 -0.01 -0.12 -0.04 1.68 1.52 1m4fA1 LYS 18 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 1m4fA1 LYS 18 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.85 1m4fA1 CYS 19 H 0.03 0.16 0.13 -0.55 8.50 8.27 1m4fA1 CYS 19 HA -0.08 -0.16 0.67 -0.75 4.58 4.26 1m4fA1 CYS 19 HB2 0.14 0.03 0.10 -0.04 2.97 3.20 1m4fA1 CYS 19 HB3 0.20 0.00 -0.03 -0.04 2.97 3.10 1m4fA1 GLY 20 H -0.11 0.38 0.17 -0.55 8.43 8.31 1m4fA1 GLY 20 HA2 0.14 0.04 0.50 -0.51 4.01 4.17 1m4fA1 GLY 20 HA3 0.04 0.10 0.29 -0.51 4.01 3.93 1m4fA1 MET 21 H 0.12 0.15 0.12 -0.55 8.47 8.31 1m4fA1 MET 21 HA 0.17 0.01 0.42 -0.75 4.52 4.37 1m4fA1 MET 21 HB2 0.08 -0.03 0.10 -0.04 2.15 2.26 1m4fA1 MET 21 HB3 0.09 0.19 -0.12 -0.04 2.03 2.15 1m4fA1 MET 21 HG2 0.21 -0.01 -0.03 -0.04 2.63 2.76 1m4fA1 MET 21 HG3 0.14 -0.07 0.06 -0.04 2.56 2.65 1m4fA1 MET 21 HE3 0.05 0.03 0.03 -0.04 2.10 2.17 1m4fA1 CYS 22 H 0.04 0.69 0.00 -0.55 8.50 8.68 1m4fA1 CYS 22 HA 0.01 0.05 0.43 -0.75 4.58 4.31 1m4fA1 CYS 22 HB2 -0.00 0.26 0.14 -0.04 2.97 3.33 1m4fA1 CYS 22 HB3 -0.00 -0.00 0.14 -0.04 2.97 3.06 1m4fA1 CYS 23 H 0.02 0.53 -0.37 -0.55 8.50 8.14 1m4fA1 CYS 23 HA 0.00 -0.23 0.41 -0.75 4.58 4.01 1m4fA1 CYS 23 HB2 0.02 -0.01 0.11 -0.04 2.97 3.05 1m4fA1 CYS 23 HB3 0.02 0.10 -0.04 -0.04 2.97 3.01 1m4fA1 LYS 24 H 0.01 0.03 -0.09 -0.55 8.42 7.81 1m4fA1 LYS 24 HA 0.00 0.06 0.45 -0.75 4.32 4.08 1m4fA1 LYS 24 HB2 0.00 -0.12 0.21 -0.04 1.87 1.92 1m4fA1 LYS 24 HB3 0.01 0.25 0.12 -0.04 1.79 2.12 1m4fA1 LYS 24 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 1m4fA1 LYS 24 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 1m4fA1 LYS 24 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1m4fA1 LYS 24 HD3 0.00 0.06 0.03 -0.04 1.68 1.73 1m4fA1 LYS 24 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1m4fA1 LYS 24 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1m4fA1 THR 25 H -0.01 0.22 0.04 -0.55 8.28 7.99 1m4fA1 THR 25 HA -0.01 0.16 0.29 -0.75 4.39 4.08 1m4fA1 THR 25 HB -0.01 -0.04 -0.04 -0.04 4.32 4.20 1m4fA1 THR 25 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21