============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 4 1.000 -2.283 -3.931 -4.431 -99.200 -91.000 HIS 10 0.900 -0.417 9.491 1.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4eA9 ILE 1 HA -0.00 -0.11 0.20 -0.75 4.18 3.51 1m4eA9 ILE 1 HB -0.01 -0.00 -0.03 -0.04 1.89 1.80 1m4eA9 ILE 1 HG12 0.01 0.00 -0.24 -0.04 1.49 1.23 1m4eA9 ILE 1 HG13 0.00 0.00 -0.06 -0.04 1.21 1.12 1m4eA9 ILE 1 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.90 1m4eA9 ILE 1 HD13 0.01 -0.00 0.02 -0.04 0.88 0.86 1m4eA9 CYS 2 H 0.00 0.06 0.03 -0.55 8.50 8.05 1m4eA9 CYS 2 HA 0.03 0.09 0.25 -0.75 4.58 4.20 1m4eA9 CYS 2 HB2 0.02 -0.01 -0.04 -0.04 2.97 2.90 1m4eA9 CYS 2 HB3 0.04 -0.08 -0.48 -0.04 2.97 2.41 1m4eA9 ILE 3 H 0.04 0.44 0.11 -0.55 8.25 8.29 1m4eA9 ILE 3 HA 0.07 0.11 0.48 -0.75 4.18 4.08 1m4eA9 ILE 3 HB 0.05 0.01 0.00 -0.04 1.89 1.91 1m4eA9 ILE 3 HG12 0.04 0.32 0.28 -0.04 1.49 2.09 1m4eA9 ILE 3 HG13 0.04 -0.14 0.25 -0.04 1.21 1.33 1m4eA9 ILE 3 HG23 0.03 0.03 0.05 -0.04 0.93 1.00 1m4eA9 ILE 3 HD13 0.02 -0.00 0.05 -0.04 0.88 0.91 1m4eA9 PHE 4 H 0.19 0.33 0.22 -0.55 8.34 8.53 1m4eA9 PHE 4 HA 0.00 -0.11 0.11 -0.75 4.62 3.86 1m4eA9 PHE 4 HB2 0.00 0.08 0.12 -0.04 3.15 3.31 1m4eA9 PHE 4 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 1m4eA9 PHE 4 HD2 0.00 -0.02 -0.17 -0.04 7.28 7.04 1m4eA9 PHE 4 HE2 -0.00 0.01 -0.13 -0.04 7.38 7.21 1m4eA9 PHE 4 HZ -0.00 0.05 -0.12 -0.04 7.32 7.20 1m4eA9 CYS 5 H 0.06 0.52 0.20 -0.55 8.50 8.73 1m4eA9 CYS 5 HA -0.05 0.08 0.58 -0.75 4.58 4.43 1m4eA9 CYS 5 HB2 -0.02 0.21 0.33 -0.04 2.97 3.45 1m4eA9 CYS 5 HB3 -0.03 -0.19 0.11 -0.04 2.97 2.83 1m4eA9 CYS 6 H -0.16 0.33 0.10 -0.55 8.50 8.22 1m4eA9 CYS 6 HA -0.30 0.02 0.62 -0.75 4.58 4.16 1m4eA9 CYS 6 HB2 -0.15 0.03 0.15 -0.04 2.97 2.96 1m4eA9 CYS 6 HB3 -0.15 0.06 0.15 -0.04 2.97 2.98 1m4eA9 GLY 7 H -0.11 0.43 -0.38 -0.55 8.43 7.83 1m4eA9 GLY 7 HA2 -0.04 0.41 0.12 -0.51 4.01 3.98 1m4eA9 GLY 7 HA3 -0.05 0.09 0.41 -0.51 4.01 3.94 1m4eA9 CYS 8 H -0.03 -0.01 -0.27 -0.55 8.50 7.63 1m4eA9 CYS 8 HA -0.02 0.14 0.35 -0.75 4.58 4.30 1m4eA9 CYS 8 HB2 -0.01 0.04 -0.05 -0.04 2.97 2.92 1m4eA9 CYS 8 HB3 -0.02 -0.04 -0.00 -0.04 2.97 2.86 1m4eA9 CYS 9 H 0.02 -0.11 -0.09 -0.55 8.50 7.77 1m4eA9 CYS 9 HA 0.01 0.26 0.87 -0.75 4.58 4.97 1m4eA9 CYS 9 HB2 0.03 -0.09 0.06 -0.04 2.97 2.93 1m4eA9 CYS 9 HB3 0.01 0.04 0.01 -0.04 2.97 2.99 1m4eA9 HIS 10 H 0.11 -0.06 0.03 -0.55 8.41 7.94 1m4eA9 HIS 10 HA -0.01 0.16 0.49 -0.75 4.63 4.51 1m4eA9 HIS 10 HB2 -0.01 0.01 0.12 -0.04 3.26 3.35 1m4eA9 HIS 10 HB3 -0.01 0.03 0.20 -0.04 3.20 3.38 1m4eA9 HIS 10 HD2 -0.01 0.07 -0.05 -0.04 6.97 6.94 1m4eA9 HIS 10 HE1 -0.00 0.01 0.02 -0.04 7.75 7.74 1m4eA9 ARG 11 H -0.42 0.06 0.10 -0.55 8.46 7.65 1m4eA9 ARG 11 HA -0.11 0.02 0.38 -0.75 4.34 3.88 1m4eA9 ARG 11 HB2 -0.20 0.08 0.09 -0.04 1.90 1.83 1m4eA9 ARG 11 HB3 -0.14 -0.07 0.06 -0.04 1.80 1.60 1m4eA9 ARG 11 HG2 -0.29 0.02 0.07 -0.04 1.67 1.43 1m4eA9 ARG 11 HG3 -0.99 -0.05 0.11 -0.04 1.67 0.71 1m4eA9 ARG 11 HD2 -0.23 0.01 0.03 -0.04 3.22 2.98 1m4eA9 ARG 11 HD3 -0.23 0.03 0.03 -0.04 3.22 3.01 1m4eA9 SER 12 H -0.05 0.08 0.16 -0.55 8.46 8.11 1m4eA9 SER 12 HA -0.04 0.17 0.38 -0.75 4.49 4.24 1m4eA9 SER 12 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 1m4eA9 SER 12 HB3 -0.03 -0.08 0.09 -0.04 3.93 3.86 1m4eA9 LYS 13 H -0.06 -0.05 -0.18 -0.55 8.42 7.57 1m4eA9 LYS 13 HA -0.06 -0.00 0.36 -0.75 4.32 3.87 1m4eA9 LYS 13 HB2 -0.06 -0.03 0.01 -0.04 1.87 1.75 1m4eA9 LYS 13 HB3 -0.04 0.09 -0.00 -0.04 1.79 1.80 1m4eA9 LYS 13 HG2 -0.03 0.03 0.02 -0.04 1.46 1.44 1m4eA9 LYS 13 HG3 -0.04 -0.09 0.05 -0.04 1.46 1.34 1m4eA9 LYS 13 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1m4eA9 LYS 13 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1m4eA9 LYS 13 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1m4eA9 LYS 13 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.98 1m4eA9 CYS 14 H -0.11 0.04 0.17 -0.55 8.50 8.05 1m4eA9 CYS 14 HA -0.26 0.32 0.70 -0.75 4.58 4.59 1m4eA9 CYS 14 HB2 -0.30 0.04 0.10 -0.04 2.97 2.77 1m4eA9 CYS 14 HB3 -0.37 -0.04 -0.01 -0.04 2.97 2.51 1m4eA9 GLY 15 H -0.27 0.44 0.04 -0.55 8.43 8.09 1m4eA9 GLY 15 HA2 0.27 -0.00 0.49 -0.51 4.01 4.25 1m4eA9 GLY 15 HA3 0.05 0.10 0.28 -0.51 4.01 3.93 1m4eA9 MET 16 H 0.35 0.14 0.07 -0.55 8.47 8.48 1m4eA9 MET 16 HA 0.30 -0.03 0.08 -0.75 4.52 4.12 1m4eA9 MET 16 HB2 0.07 0.01 0.05 -0.04 2.15 2.24 1m4eA9 MET 16 HB3 0.06 -0.03 -0.14 -0.04 2.03 1.88 1m4eA9 MET 16 HG2 -0.08 0.05 -0.01 -0.04 2.63 2.54 1m4eA9 MET 16 HG3 -0.00 -0.02 0.06 -0.04 2.56 2.56 1m4eA9 MET 16 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1m4eA9 CYS 17 H 0.10 0.22 -0.43 -0.55 8.50 7.85 1m4eA9 CYS 17 HA 0.05 0.18 0.92 -0.75 4.58 4.97 1m4eA9 CYS 17 HB2 0.05 0.10 0.30 -0.04 2.97 3.38 1m4eA9 CYS 17 HB3 0.04 0.04 0.11 -0.04 2.97 3.11 1m4eA9 CYS 18 H 0.04 0.23 -0.09 -0.55 8.50 8.12 1m4eA9 CYS 18 HA 0.02 0.03 0.43 -0.75 4.58 4.30 1m4eA9 CYS 18 HB2 0.02 0.01 0.03 -0.04 2.97 2.99 1m4eA9 CYS 18 HB3 0.01 0.00 0.08 -0.04 2.97 3.02 1m4eA9 LYS 19 H 0.01 0.13 0.12 -0.55 8.42 8.12 1m4eA9 LYS 19 HA 0.01 0.10 0.34 -0.75 4.32 4.02 1m4eA9 LYS 19 HB2 0.01 0.06 -0.00 -0.04 1.87 1.89 1m4eA9 LYS 19 HB3 0.01 0.05 0.12 -0.04 1.79 1.92 1m4eA9 LYS 19 HG2 0.01 -0.14 0.05 -0.04 1.46 1.35 1m4eA9 LYS 19 HG3 0.01 0.03 -0.07 -0.04 1.46 1.39 1m4eA9 LYS 19 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 1m4eA9 LYS 19 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1m4eA9 LYS 19 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 1m4eA9 LYS 19 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1m4eA9 THR 20 H 0.01 -0.07 -0.55 -0.55 8.28 7.12 1m4eA9 THR 20 HA 0.01 0.07 0.19 -0.75 4.39 3.91 1m4eA9 THR 20 HB 0.01 0.03 0.03 -0.04 4.32 4.35 1m4eA9 THR 20 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15