============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 8 1.000 -4.949 -5.381 -5.911 -99.200 -91.000 TRP 15 1.040 -0.230 0.577 5.368 -99.200 -91.000 TRP6 15 1.020 -0.240 -1.649 6.147 -99.200 -91.000 PHE 17 1.000 -3.453 -2.465 2.211 -99.200 -91.000 HIS 22 0.900 -7.670 -7.383 3.498 -99.200 -91.000 HIS 26 0.900 -4.154 2.262 4.179 -99.200 -91.000 HIS 30 0.900 -4.747 7.154 2.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u85A15 GLY 1 HA2 -0.10 -0.05 0.18 -0.51 4.01 3.54 1u85A15 GLY 1 HA3 -0.15 -0.03 0.20 -0.51 4.01 3.53 1u85A15 SER 2 H -0.21 0.24 0.08 -0.55 8.46 8.02 1u85A15 SER 2 HA -0.13 0.11 0.89 -0.75 4.49 4.61 1u85A15 SER 2 HB2 -0.29 0.07 0.15 -0.04 3.95 3.84 1u85A15 SER 2 HB3 -0.20 -0.06 0.06 -0.04 3.93 3.70 1u85A15 THR 3 H -0.08 0.22 0.14 -0.55 8.28 8.01 1u85A15 THR 3 HA -0.06 0.23 0.69 -0.75 4.39 4.51 1u85A15 THR 3 HB -0.04 -0.02 0.08 -0.04 4.32 4.30 1u85A15 THR 3 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 1u85A15 GLY 4 H -0.08 0.04 -0.41 -0.55 8.43 7.43 1u85A15 GLY 4 HA2 -0.03 0.15 0.52 -0.51 4.01 4.14 1u85A15 GLY 4 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.74 1u85A15 ILE 5 H -0.03 0.55 -0.39 -0.55 8.25 7.83 1u85A15 ILE 5 HA -0.01 -0.00 0.34 -0.75 4.18 3.75 1u85A15 ILE 5 HB -0.01 -0.03 0.00 -0.04 1.89 1.81 1u85A15 ILE 5 HG12 -0.03 0.13 -0.04 -0.04 1.49 1.51 1u85A15 ILE 5 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.11 1u85A15 ILE 5 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1u85A15 ILE 5 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.78 1u85A15 LYS 6 H 0.04 0.10 0.14 -0.55 8.42 8.14 1u85A15 LYS 6 HA 0.03 0.20 0.74 -0.75 4.32 4.53 1u85A15 LYS 6 HB2 0.12 -0.11 -0.09 -0.04 1.87 1.76 1u85A15 LYS 6 HB3 0.18 0.08 -0.19 -0.04 1.79 1.81 1u85A15 LYS 6 HG2 0.09 -0.10 -0.15 -0.04 1.46 1.27 1u85A15 LYS 6 HG3 0.04 0.15 -0.28 -0.04 1.46 1.33 1u85A15 LYS 6 HD2 0.02 0.08 -0.25 -0.04 1.69 1.49 1u85A15 LYS 6 HD3 0.08 -0.24 -0.35 -0.04 1.68 1.13 1u85A15 LYS 6 HE2 0.03 -0.10 -0.04 -0.04 2.99 2.83 1u85A15 LYS 6 HE3 0.02 0.01 -0.10 -0.04 2.99 2.89 1u85A15 PRO 7 HA -0.15 0.07 0.33 -0.51 4.44 4.19 1u85A15 PRO 7 HB2 -0.86 -0.00 0.00 -0.04 2.28 1.37 1u85A15 PRO 7 HB3 -0.24 0.02 0.12 -0.04 2.02 1.89 1u85A15 PRO 7 HG2 0.05 0.04 0.15 -0.04 2.03 2.23 1u85A15 PRO 7 HG3 -0.03 0.04 0.12 -0.04 2.03 2.12 1u85A15 PRO 7 HD2 0.08 0.06 0.23 -0.04 3.68 4.01 1u85A15 PRO 7 HD3 -0.01 0.16 0.15 -0.04 3.65 3.91 1u85A15 PHE 8 H 0.16 0.24 -0.35 -0.55 8.34 7.84 1u85A15 PHE 8 HA 0.10 0.17 0.88 -0.75 4.62 5.01 1u85A15 PHE 8 HB2 0.20 0.08 -0.02 -0.04 3.15 3.37 1u85A15 PHE 8 HB3 0.12 -0.05 -0.02 -0.04 3.06 3.08 1u85A15 PHE 8 HD2 0.07 0.14 -0.15 -0.04 7.28 7.31 1u85A15 PHE 8 HE2 0.03 0.16 -0.03 -0.04 7.38 7.50 1u85A15 PHE 8 HZ 0.03 0.03 0.00 -0.04 7.32 7.34 1u85A15 GLN 9 H 0.23 0.24 0.16 -0.55 8.47 8.55 1u85A15 GLN 9 HA 0.30 0.17 0.93 -0.75 4.36 5.00 1u85A15 GLN 9 HB2 0.11 0.03 -0.02 -0.04 2.15 2.23 1u85A15 GLN 9 HB3 0.10 0.01 -0.13 -0.04 2.02 1.96 1u85A15 GLN 9 HG2 0.08 -0.05 -0.24 -0.04 2.40 2.15 1u85A15 GLN 9 HG3 0.14 0.03 -0.68 -0.04 2.39 1.85 1u85A15 GLN 9 HE21 0.12 0.39 -0.33 -0.04 6.97 7.10 1u85A15 GLN 9 HE22 0.02 0.12 -0.29 -0.04 7.69 7.50 1u85A15 CYS 10 H 0.34 0.87 0.26 -0.55 8.50 9.43 1u85A15 CYS 10 HA 0.27 0.19 0.69 -0.75 4.58 4.99 1u85A15 CYS 10 HB2 0.65 0.09 0.07 -0.04 2.97 3.74 1u85A15 CYS 10 HB3 0.50 -0.08 0.26 -0.04 2.97 3.60 1u85A15 PRO 11 HA 0.06 0.18 0.50 -0.51 4.44 4.67 1u85A15 PRO 11 HB2 0.02 0.06 0.10 -0.04 2.28 2.42 1u85A15 PRO 11 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1u85A15 PRO 11 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 1u85A15 PRO 11 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 1u85A15 PRO 11 HD2 0.11 0.01 0.23 -0.04 3.68 3.98 1u85A15 PRO 11 HD3 0.13 0.31 0.33 -0.04 3.65 4.38 1u85A15 ASP 12 H 0.06 -0.10 -0.34 -0.55 8.40 7.47 1u85A15 ASP 12 HA -0.04 0.28 0.86 -0.75 4.63 4.98 1u85A15 ASP 12 HB2 -0.43 0.00 0.03 -0.04 2.71 2.27 1u85A15 ASP 12 HB3 -0.43 -0.07 0.06 -0.04 2.70 2.22 1u85A15 CYS 13 H 0.24 -0.08 0.04 -0.55 8.50 8.15 1u85A15 CYS 13 HA 0.13 0.28 0.78 -0.75 4.58 5.02 1u85A15 CYS 13 HB2 0.67 -0.09 -0.08 -0.04 2.97 3.44 1u85A15 CYS 13 HB3 0.34 0.08 0.08 -0.04 2.97 3.42 1u85A15 ASP 14 H 0.16 -0.06 -0.13 -0.55 8.40 7.82 1u85A15 ASP 14 HA 0.07 0.22 0.32 -0.75 4.63 4.48 1u85A15 ASP 14 HB2 -0.00 -0.02 -0.43 -0.04 2.71 2.22 1u85A15 ASP 14 HB3 -0.08 0.06 0.27 -0.04 2.70 2.92 1u85A15 TRP 15 H 0.33 -0.15 -0.01 -0.55 7.97 7.59 1u85A15 TRP 15 HA -0.16 0.17 0.54 -0.75 4.62 4.43 1u85A15 TRP 15 HB2 -0.02 -0.14 0.09 -0.04 3.23 3.12 1u85A15 TRP 15 HB3 -0.22 0.01 -0.12 -0.04 3.23 2.86 1u85A15 TRP 15 HD1 0.05 -0.08 -0.06 -0.04 7.22 7.10 1u85A15 TRP 15 HE1 0.04 0.03 -0.02 -0.04 10.20 10.20 1u85A15 TRP 15 HE3 -0.96 0.05 0.05 -0.04 7.59 6.69 1u85A15 TRP 15 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.39 1u85A15 TRP 15 HZ3 -0.29 0.02 0.05 -0.04 7.13 6.87 1u85A15 TRP 15 HH2 -0.06 -0.01 0.01 -0.04 7.19 7.10 1u85A15 SER 16 H -0.06 0.21 0.20 -0.55 8.46 8.26 1u85A15 SER 16 HA 0.14 0.25 1.15 -0.75 4.49 5.27 1u85A15 SER 16 HB2 -0.03 0.09 0.05 -0.04 3.95 4.02 1u85A15 SER 16 HB3 0.03 -0.35 0.22 -0.04 3.93 3.79 1u85A15 PHE 17 H 0.34 0.92 0.26 -0.55 8.34 9.31 1u85A15 PHE 17 HA 0.16 0.16 0.88 -0.75 4.62 5.08 1u85A15 PHE 17 HB2 0.14 -0.01 -0.06 -0.04 3.15 3.18 1u85A15 PHE 17 HB3 0.09 -0.11 0.03 -0.04 3.06 3.03 1u85A15 PHE 17 HD2 0.14 -0.01 -0.24 -0.04 7.28 7.13 1u85A15 PHE 17 HE2 -0.28 -0.01 -0.15 -0.04 7.38 6.91 1u85A15 PHE 17 HZ -1.39 0.02 -0.09 -0.04 7.32 5.82 1u85A15 SER 18 H 0.18 0.20 0.16 -0.55 8.46 8.45 1u85A15 SER 18 HA 0.29 0.15 0.67 -0.75 4.49 4.85 1u85A15 SER 18 HB2 0.06 0.00 0.02 -0.04 3.95 4.00 1u85A15 SER 18 HB3 0.10 0.07 0.14 -0.04 3.93 4.20 1u85A15 ARG 19 H 0.09 0.05 -0.13 -0.55 8.46 7.92 1u85A15 ARG 19 HA -0.26 0.25 0.96 -0.75 4.34 4.53 1u85A15 ARG 19 HB2 -0.21 0.02 0.10 -0.04 1.90 1.76 1u85A15 ARG 19 HB3 -0.15 -0.17 0.01 -0.04 1.80 1.45 1u85A15 ARG 19 HG2 -0.06 0.17 -0.03 -0.04 1.67 1.71 1u85A15 ARG 19 HG3 -0.13 0.05 -0.07 -0.04 1.67 1.48 1u85A15 ARG 19 HD2 -0.07 -0.01 0.05 -0.04 3.22 3.15 1u85A15 ARG 19 HD3 -0.06 0.09 0.01 -0.04 3.22 3.21 1u85A15 SER 20 H -0.87 0.30 0.13 -0.55 8.46 7.48 1u85A15 SER 20 HA -0.93 0.12 0.36 -0.75 4.49 3.29 1u85A15 SER 20 HB2 -0.23 0.07 0.03 -0.04 3.95 3.78 1u85A15 SER 20 HB3 -0.84 0.11 0.09 -0.04 3.93 3.25 1u85A15 ASP 21 H -0.22 0.11 -0.15 -0.55 8.40 7.58 1u85A15 ASP 21 HA -0.11 0.14 0.34 -0.75 4.63 4.24 1u85A15 ASP 21 HB2 -0.06 0.08 0.06 -0.04 2.71 2.76 1u85A15 ASP 21 HB3 -0.06 -0.05 0.08 -0.04 2.70 2.63 1u85A15 HIS 22 H -0.04 0.07 -0.47 -0.55 8.41 7.42 1u85A15 HIS 22 HA -0.20 0.15 0.43 -0.75 4.63 4.25 1u85A15 HIS 22 HB2 -0.04 -0.03 0.14 -0.04 3.26 3.30 1u85A15 HIS 22 HB3 0.03 0.05 -0.04 -0.04 3.20 3.20 1u85A15 HIS 22 HD2 0.17 0.03 0.01 -0.04 6.97 7.13 1u85A15 HIS 22 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.71 1u85A15 LEU 23 H -0.28 0.43 -0.13 -0.55 8.37 7.84 1u85A15 LEU 23 HA -1.33 0.06 0.35 -0.75 4.35 2.68 1u85A15 LEU 23 HB2 0.06 0.00 -0.05 -0.04 1.64 1.62 1u85A15 LEU 23 HB3 -0.13 0.09 0.12 -0.04 1.64 1.68 1u85A15 LEU 23 HG 0.01 -0.04 -0.29 -0.04 1.64 1.28 1u85A15 LEU 23 HD13 0.38 0.01 -0.33 -0.04 0.93 0.95 1u85A15 LEU 23 HD23 0.24 0.01 -0.06 -0.04 0.89 1.04 1u85A15 ALA 24 H -0.21 0.68 -0.14 -0.55 8.40 8.18 1u85A15 ALA 24 HA -0.10 0.02 0.38 -0.75 4.34 3.88 1u85A15 ALA 24 HB3 -0.10 0.02 0.06 -0.04 1.41 1.36 1u85A15 LEU 25 H -0.25 0.23 -0.60 -0.55 8.37 7.20 1u85A15 LEU 25 HA -0.17 0.05 0.45 -0.75 4.35 3.92 1u85A15 LEU 25 HB2 -0.29 0.09 0.23 -0.04 1.64 1.63 1u85A15 LEU 25 HB3 -0.28 -0.01 -0.02 -0.04 1.64 1.29 1u85A15 LEU 25 HG -0.15 -0.02 0.03 -0.04 1.64 1.47 1u85A15 LEU 25 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.61 1u85A15 LEU 25 HD23 -0.15 -0.01 0.05 -0.04 0.89 0.74 1u85A15 HIS 26 H -0.31 0.25 -0.55 -0.55 8.41 7.26 1u85A15 HIS 26 HA -0.31 0.17 0.81 -0.75 4.63 4.55 1u85A15 HIS 26 HB2 -0.55 0.03 0.02 -0.04 3.26 2.72 1u85A15 HIS 26 HB3 -0.60 0.08 0.16 -0.04 3.20 2.79 1u85A15 HIS 26 HD2 0.23 -0.02 -0.11 -0.04 6.97 7.02 1u85A15 HIS 26 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 1u85A15 ARG 27 H -0.14 0.79 0.19 -0.55 8.46 8.74 1u85A15 ARG 27 HA -0.21 0.08 0.54 -0.75 4.34 3.99 1u85A15 ARG 27 HB2 0.01 0.06 0.04 -0.04 1.90 1.96 1u85A15 ARG 27 HB3 0.12 -0.02 0.14 -0.04 1.80 2.00 1u85A15 ARG 27 HG2 0.33 -0.08 -0.02 -0.04 1.67 1.85 1u85A15 ARG 27 HG3 0.10 0.10 -0.04 -0.04 1.67 1.79 1u85A15 ARG 27 HD2 0.28 -0.15 0.08 -0.04 3.22 3.38 1u85A15 ARG 27 HD3 0.17 0.07 -0.03 -0.04 3.22 3.39 1u85A15 LYS 28 H -0.20 0.26 -0.61 -0.55 8.42 7.32 1u85A15 LYS 28 HA -0.08 0.06 0.37 -0.75 4.32 3.92 1u85A15 LYS 28 HB2 -0.10 -0.10 0.03 -0.04 1.87 1.67 1u85A15 LYS 28 HB3 -0.11 0.24 0.12 -0.04 1.79 2.00 1u85A15 LYS 28 HG2 -0.18 0.11 -0.26 -0.04 1.46 1.08 1u85A15 LYS 28 HG3 -0.17 -0.07 -0.11 -0.04 1.46 1.07 1u85A15 LYS 28 HD2 -0.10 -0.05 -0.01 -0.04 1.69 1.49 1u85A15 LYS 28 HD3 -0.13 0.07 0.07 -0.04 1.68 1.65 1u85A15 LYS 28 HE2 -0.13 0.00 -0.03 -0.04 2.99 2.80 1u85A15 LYS 28 HE3 -0.09 -0.06 -0.06 -0.04 2.99 2.74 1u85A15 ARG 29 H -0.31 0.34 -0.33 -0.55 8.46 7.61 1u85A15 ARG 29 HA -0.12 0.06 0.49 -0.75 4.34 4.02 1u85A15 ARG 29 HB2 -0.18 0.03 0.06 -0.04 1.90 1.77 1u85A15 ARG 29 HB3 -0.17 0.01 0.06 -0.04 1.80 1.66 1u85A15 ARG 29 HG2 -0.35 0.03 0.08 -0.04 1.67 1.39 1u85A15 ARG 29 HG3 -0.68 0.07 0.07 -0.04 1.67 1.08 1u85A15 ARG 29 HD2 -0.29 -0.01 0.03 -0.04 3.22 2.91 1u85A15 ARG 29 HD3 -0.63 -0.03 -0.03 -0.04 3.22 2.48 1u85A15 HIS 30 H -0.21 0.21 -0.59 -0.55 8.41 7.28 1u85A15 HIS 30 HA -0.05 0.15 0.61 -0.75 4.63 4.59 1u85A15 HIS 30 HB2 -0.06 0.15 0.19 -0.04 3.26 3.50 1u85A15 HIS 30 HB3 -0.02 0.01 0.03 -0.04 3.20 3.18 1u85A15 HIS 30 HD2 -0.05 -0.06 0.02 -0.04 6.97 6.84 1u85A15 HIS 30 HE1 0.02 0.04 -0.05 -0.04 7.75 7.71 1u85A15 MET 31 H 0.02 0.32 -0.08 -0.55 8.47 8.18 1u85A15 MET 31 HA 0.03 0.17 0.68 -0.75 4.52 4.64 1u85A15 MET 31 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 1u85A15 MET 31 HB3 0.00 0.02 -0.01 -0.04 2.03 1.99 1u85A15 MET 31 HG2 0.03 0.03 -0.05 -0.04 2.63 2.60 1u85A15 MET 31 HG3 0.02 -0.04 -0.02 -0.04 2.56 2.48 1u85A15 MET 31 HE3 0.01 0.01 0.04 -0.04 2.10 2.13 1u85A15 LEU 32 H -0.02 0.01 -0.60 -0.55 8.37 7.22 1u85A15 LEU 32 HA -0.03 -0.00 0.27 -0.75 4.35 3.83 1u85A15 LEU 32 HB2 -0.00 0.22 0.08 -0.04 1.64 1.89 1u85A15 LEU 32 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.69 1u85A15 LEU 32 HG 0.01 0.05 -0.36 -0.04 1.64 1.29 1u85A15 LEU 32 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.83 1u85A15 LEU 32 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.87 1u85A15 VAL 33 H -0.05 0.67 0.05 -0.55 8.24 8.36 1u85A15 VAL 33 HA -0.03 0.21 0.50 -0.75 4.13 4.06 1u85A15 VAL 33 HB -0.05 -0.04 0.10 -0.04 2.12 2.09 1u85A15 VAL 33 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.90 1u85A15 VAL 33 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76