============================================================================= 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 -2.396 -6.017 -2.540 -99.200 -91.000 TRP 12 1.040 -0.987 10.643 -0.310 -99.200 -91.000 TRP6 12 1.020 -2.847 10.629 -1.757 -99.200 -91.000 PHE 19 1.000 -1.715 -0.226 3.913 -99.200 -91.000 HIS 24 0.900 -7.109 -3.166 7.190 -99.200 -91.000 HIS 28 0.900 -2.986 4.342 4.238 -99.200 -91.000 HIS 32 0.900 -3.093 8.758 2.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u86A16 GLY 1 HA2 -0.02 -0.07 0.14 -0.51 4.01 3.55 1u86A16 GLY 1 HA3 -0.03 -0.03 0.13 -0.51 4.01 3.56 1u86A16 SER 2 H -0.02 0.03 0.09 -0.55 8.46 8.01 1u86A16 SER 2 HA -0.02 0.16 0.58 -0.75 4.49 4.46 1u86A16 SER 2 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 1u86A16 SER 2 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1u86A16 THR 3 H -0.02 -0.01 0.02 -0.55 8.28 7.72 1u86A16 THR 3 HA -0.01 0.10 0.62 -0.75 4.39 4.33 1u86A16 THR 3 HB -0.02 0.11 0.01 -0.04 4.32 4.38 1u86A16 THR 3 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.22 1u86A16 GLY 4 H -0.01 0.12 0.14 -0.55 8.43 8.13 1u86A16 GLY 4 HA2 -0.03 0.22 0.48 -0.51 4.01 4.17 1u86A16 GLY 4 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 1u86A16 ILE 5 H -0.01 -0.04 -0.19 -0.55 8.25 7.45 1u86A16 ILE 5 HA 0.00 0.09 0.48 -0.75 4.18 4.00 1u86A16 ILE 5 HB -0.00 -0.06 0.11 -0.04 1.89 1.89 1u86A16 ILE 5 HG12 0.01 0.04 -0.00 -0.04 1.49 1.49 1u86A16 ILE 5 HG13 0.00 0.03 -0.04 -0.04 1.21 1.16 1u86A16 ILE 5 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1u86A16 ILE 5 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1u86A16 LYS 6 H 0.01 0.22 0.20 -0.55 8.42 8.29 1u86A16 LYS 6 HA -0.03 0.23 0.86 -0.75 4.32 4.62 1u86A16 LYS 6 HB2 0.04 -0.13 -0.07 -0.04 1.87 1.68 1u86A16 LYS 6 HB3 -0.00 0.19 -0.09 -0.04 1.79 1.85 1u86A16 LYS 6 HG2 -0.04 0.08 -0.53 -0.04 1.46 0.92 1u86A16 LYS 6 HG3 -0.02 0.23 -0.20 -0.04 1.46 1.43 1u86A16 LYS 6 HD2 -0.08 0.12 -0.36 -0.04 1.69 1.32 1u86A16 LYS 6 HD3 -0.02 -0.15 -0.68 -0.04 1.68 0.79 1u86A16 LYS 6 HE2 -0.06 -0.16 -0.29 -0.04 2.99 2.43 1u86A16 LYS 6 HE3 -0.06 0.10 -0.22 -0.04 2.99 2.77 1u86A16 PRO 7 HA 0.10 0.12 0.47 -0.51 4.44 4.63 1u86A16 PRO 7 HB2 0.24 0.02 0.01 -0.04 2.28 2.51 1u86A16 PRO 7 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 1u86A16 PRO 7 HG2 -0.61 0.03 0.07 -0.04 2.03 1.48 1u86A16 PRO 7 HG3 -0.17 0.05 0.08 -0.04 2.03 1.95 1u86A16 PRO 7 HD2 -0.19 0.18 0.24 -0.04 3.68 3.87 1u86A16 PRO 7 HD3 -0.09 0.21 0.19 -0.04 3.65 3.93 1u86A16 PHE 8 H 0.13 0.28 -0.16 -0.55 8.34 8.04 1u86A16 PHE 8 HA 0.08 0.22 0.72 -0.75 4.62 4.88 1u86A16 PHE 8 HB2 0.15 0.28 -0.16 -0.04 3.15 3.39 1u86A16 PHE 8 HB3 0.10 -0.08 -0.04 -0.04 3.06 3.01 1u86A16 PHE 8 HD2 0.06 -0.11 -0.89 -0.04 7.28 6.31 1u86A16 PHE 8 HE2 0.03 -0.07 -0.07 -0.04 7.38 7.22 1u86A16 PHE 8 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1u86A16 GLN 9 H 0.20 0.32 -0.62 -0.55 8.47 7.82 1u86A16 GLN 9 HA 0.19 -0.11 0.71 -0.75 4.36 4.40 1u86A16 GLN 9 HB2 0.10 0.00 0.11 -0.04 2.15 2.32 1u86A16 GLN 9 HB3 0.11 0.05 0.06 -0.04 2.02 2.20 1u86A16 GLN 9 HG2 0.09 -0.06 -0.18 -0.04 2.40 2.21 1u86A16 GLN 9 HG3 0.13 -0.02 -0.93 -0.04 2.39 1.53 1u86A16 GLN 9 HE21 0.11 0.29 -0.08 -0.04 6.97 7.25 1u86A16 GLN 9 HE22 0.08 -0.05 -0.09 -0.04 7.69 7.58 1u86A16 CYS 10 H 0.24 0.55 -0.03 -0.55 8.50 8.72 1u86A16 CYS 10 HA 0.24 0.07 0.55 -0.75 4.58 4.69 1u86A16 CYS 10 HB2 0.44 0.03 -0.01 -0.04 2.97 3.39 1u86A16 CYS 10 HB3 0.34 -0.17 0.21 -0.04 2.97 3.30 1u86A16 THR 11 H 0.19 0.22 0.17 -0.55 8.28 8.31 1u86A16 THR 11 HA 0.11 0.17 0.42 -0.75 4.39 4.33 1u86A16 THR 11 HB 0.09 -0.02 0.15 -0.04 4.32 4.49 1u86A16 THR 11 HG23 0.03 0.00 0.05 -0.04 1.22 1.27 1u86A16 TRP 12 H 0.31 0.14 -0.96 -0.55 7.97 6.91 1u86A16 TRP 12 HA -0.10 0.24 0.71 -0.75 4.62 4.72 1u86A16 TRP 12 HB2 -0.26 0.01 0.04 -0.04 3.23 2.99 1u86A16 TRP 12 HB3 -0.15 -0.23 0.14 -0.04 3.23 2.94 1u86A16 TRP 12 HD1 -0.18 -0.14 -0.05 -0.04 7.22 6.81 1u86A16 TRP 12 HE1 -0.09 0.07 -0.01 -0.04 10.20 10.12 1u86A16 TRP 12 HE3 -0.14 -0.07 -0.11 -0.04 7.59 7.23 1u86A16 TRP 12 HZ2 -0.03 0.10 -0.04 -0.04 7.44 7.42 1u86A16 TRP 12 HZ3 -0.03 -0.00 -0.05 -0.04 7.13 7.01 1u86A16 TRP 12 HH2 -0.01 0.03 -0.13 -0.04 7.19 7.04 1u86A16 PRO 13 HA -0.03 0.14 0.37 -0.51 4.44 4.41 1u86A16 PRO 13 HB2 -0.11 0.05 -0.03 -0.04 2.28 2.14 1u86A16 PRO 13 HB3 -0.12 0.05 0.09 -0.04 2.02 2.00 1u86A16 PRO 13 HG2 -0.39 -0.00 0.08 -0.04 2.03 1.68 1u86A16 PRO 13 HG3 -0.32 0.07 0.09 -0.04 2.03 1.83 1u86A16 PRO 13 HD2 -1.11 0.04 0.28 -0.04 3.68 2.85 1u86A16 PRO 13 HD3 -0.37 0.35 0.28 -0.04 3.65 3.87 1u86A16 ASP 14 H -0.10 0.05 -0.19 -0.55 8.40 7.61 1u86A16 ASP 14 HA 0.06 0.19 0.62 -0.75 4.63 4.75 1u86A16 ASP 14 HB2 0.06 0.01 0.03 -0.04 2.71 2.78 1u86A16 ASP 14 HB3 0.25 -0.06 0.03 -0.04 2.70 2.89 1u86A16 CYS 15 H 0.34 -0.12 -0.41 -0.55 8.50 7.76 1u86A16 CYS 15 HA 0.21 0.21 0.72 -0.75 4.58 4.97 1u86A16 CYS 15 HB2 0.32 0.05 -0.03 -0.04 2.97 3.27 1u86A16 CYS 15 HB3 0.34 -0.14 0.11 -0.04 2.97 3.25 1u86A16 ASP 16 H 0.25 0.13 0.16 -0.55 8.40 8.39 1u86A16 ASP 16 HA 0.14 0.16 0.41 -0.75 4.63 4.58 1u86A16 ASP 16 HB2 0.08 0.02 -0.24 -0.04 2.71 2.53 1u86A16 ASP 16 HB3 0.08 0.15 0.24 -0.04 2.70 3.12 1u86A16 ARG 17 H 0.23 -0.02 0.14 -0.55 8.46 8.25 1u86A16 ARG 17 HA 0.02 0.29 0.82 -0.75 4.34 4.71 1u86A16 ARG 17 HB2 0.30 -0.08 0.05 -0.04 1.90 2.12 1u86A16 ARG 17 HB3 0.02 -0.04 0.03 -0.04 1.80 1.77 1u86A16 ARG 17 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 1u86A16 ARG 17 HG3 -0.16 0.02 0.04 -0.04 1.67 1.54 1u86A16 ARG 17 HD2 0.11 -0.06 -0.84 -0.04 3.22 2.39 1u86A16 ARG 17 HD3 0.15 -0.02 -0.18 -0.04 3.22 3.13 1u86A16 SER 18 H -0.24 0.28 0.15 -0.55 8.46 8.10 1u86A16 SER 18 HA 0.15 -0.06 0.77 -0.75 4.49 4.60 1u86A16 SER 18 HB2 -0.02 0.06 -0.02 -0.04 3.95 3.93 1u86A16 SER 18 HB3 0.04 0.04 0.07 -0.04 3.93 4.04 1u86A16 PHE 19 H 0.34 0.59 -0.04 -0.55 8.34 8.67 1u86A16 PHE 19 HA 0.02 0.24 1.03 -0.75 4.62 5.15 1u86A16 PHE 19 HB2 0.19 0.22 0.06 -0.04 3.15 3.57 1u86A16 PHE 19 HB3 0.16 -0.24 0.11 -0.04 3.06 3.05 1u86A16 PHE 19 HD2 0.05 -0.03 -0.08 -0.04 7.28 7.18 1u86A16 PHE 19 HE2 -0.35 0.00 -0.09 -0.04 7.38 6.90 1u86A16 PHE 19 HZ -0.76 0.05 -0.07 -0.04 7.32 6.50 1u86A16 SER 20 H 0.19 0.05 0.23 -0.55 8.46 8.37 1u86A16 SER 20 HA -0.34 0.20 0.88 -0.75 4.49 4.48 1u86A16 SER 20 HB2 -0.06 -0.00 0.02 -0.04 3.95 3.86 1u86A16 SER 20 HB3 -0.12 0.08 0.07 -0.04 3.93 3.92 1u86A16 ARG 21 H 0.31 -0.06 0.17 -0.55 8.46 8.32 1u86A16 ARG 21 HA 0.18 0.23 0.88 -0.75 4.34 4.87 1u86A16 ARG 21 HB2 0.25 -0.04 0.22 -0.04 1.90 2.29 1u86A16 ARG 21 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.81 1u86A16 ARG 21 HG2 -0.06 0.08 0.03 -0.04 1.67 1.68 1u86A16 ARG 21 HG3 0.04 0.10 -0.06 -0.04 1.67 1.71 1u86A16 ARG 21 HD2 0.07 0.13 0.01 -0.04 3.22 3.39 1u86A16 ARG 21 HD3 0.21 -0.27 0.16 -0.04 3.22 3.28 1u86A16 SER 22 H 0.30 0.32 0.19 -0.55 8.46 8.72 1u86A16 SER 22 HA -0.10 0.15 0.43 -0.75 4.49 4.21 1u86A16 SER 22 HB2 -0.12 0.06 -0.02 -0.04 3.95 3.82 1u86A16 SER 22 HB3 -0.53 0.10 0.06 -0.04 3.93 3.52 1u86A16 ASP 23 H 0.03 0.10 -0.10 -0.55 8.40 7.88 1u86A16 ASP 23 HA -0.02 0.19 0.54 -0.75 4.63 4.59 1u86A16 ASP 23 HB2 -0.01 0.07 0.08 -0.04 2.71 2.81 1u86A16 ASP 23 HB3 -0.03 -0.04 0.10 -0.04 2.70 2.69 1u86A16 HIS 24 H 0.07 0.03 -0.56 -0.55 8.41 7.41 1u86A16 HIS 24 HA -0.05 0.25 0.68 -0.75 4.63 4.76 1u86A16 HIS 24 HB2 0.09 -0.09 0.12 -0.04 3.26 3.34 1u86A16 HIS 24 HB3 0.09 0.08 0.02 -0.04 3.20 3.34 1u86A16 HIS 24 HD2 0.13 0.01 0.02 -0.04 6.97 7.09 1u86A16 HIS 24 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 1u86A16 LEU 25 H -0.19 0.48 0.06 -0.55 8.37 8.18 1u86A16 LEU 25 HA -1.13 0.08 0.35 -0.75 4.35 2.89 1u86A16 LEU 25 HB2 -1.01 0.00 0.05 -0.04 1.64 0.64 1u86A16 LEU 25 HB3 -0.17 0.11 0.14 -0.04 1.64 1.68 1u86A16 LEU 25 HG -0.11 -0.01 -0.33 -0.04 1.64 1.14 1u86A16 LEU 25 HD13 0.11 0.03 -0.20 -0.04 0.93 0.84 1u86A16 LEU 25 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 1u86A16 ALA 26 H -0.12 0.12 -0.57 -0.55 8.40 7.28 1u86A16 ALA 26 HA -0.08 0.10 0.38 -0.75 4.34 3.98 1u86A16 ALA 26 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 1u86A16 LEU 27 H -0.06 0.22 -0.34 -0.55 8.37 7.65 1u86A16 LEU 27 HA -0.07 0.09 0.47 -0.75 4.35 4.08 1u86A16 LEU 27 HB2 -0.04 -0.00 0.10 -0.04 1.64 1.65 1u86A16 LEU 27 HB3 -0.01 0.11 0.16 -0.04 1.64 1.86 1u86A16 LEU 27 HG -0.06 0.14 0.12 -0.04 1.64 1.80 1u86A16 LEU 27 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 1u86A16 LEU 27 HD23 0.08 0.06 0.09 -0.04 0.89 1.08 1u86A16 HIS 28 H -0.10 0.55 -0.16 -0.55 8.41 8.15 1u86A16 HIS 28 HA -0.22 0.08 0.40 -0.75 4.63 4.13 1u86A16 HIS 28 HB2 -0.19 -0.00 0.05 -0.04 3.26 3.08 1u86A16 HIS 28 HB3 -0.49 -0.02 0.13 -0.04 3.20 2.78 1u86A16 HIS 28 HD2 -0.03 0.03 -0.16 -0.04 6.97 6.76 1u86A16 HIS 28 HE1 0.07 0.04 -0.06 -0.04 7.75 7.76 1u86A16 ARG 29 H -0.13 0.36 -0.48 -0.55 8.46 7.66 1u86A16 ARG 29 HA -0.17 0.04 0.47 -0.75 4.34 3.92 1u86A16 ARG 29 HB2 -0.04 0.22 0.22 -0.04 1.90 2.25 1u86A16 ARG 29 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 1u86A16 ARG 29 HG2 0.20 -0.09 0.01 -0.04 1.67 1.74 1u86A16 ARG 29 HG3 0.11 0.12 0.04 -0.04 1.67 1.90 1u86A16 ARG 29 HD2 0.13 -0.01 -0.03 -0.04 3.22 3.27 1u86A16 ARG 29 HD3 0.09 0.04 -0.01 -0.04 3.22 3.30 1u86A16 LYS 30 H -0.16 0.31 -0.34 -0.55 8.42 7.69 1u86A16 LYS 30 HA -0.09 0.01 0.46 -0.75 4.32 3.94 1u86A16 LYS 30 HB2 -0.10 0.07 0.26 -0.04 1.87 2.05 1u86A16 LYS 30 HB3 -0.09 0.01 0.01 -0.04 1.79 1.68 1u86A16 LYS 30 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 1u86A16 LYS 30 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 1u86A16 LYS 30 HD2 -0.06 0.27 -0.08 -0.04 1.69 1.78 1u86A16 LYS 30 HD3 -0.05 -0.05 -0.05 -0.04 1.68 1.48 1u86A16 LYS 30 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1u86A16 LYS 30 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1u86A16 ARG 31 H -0.31 0.33 -0.46 -0.55 8.46 7.47 1u86A16 ARG 31 HA -0.19 0.12 0.33 -0.75 4.34 3.84 1u86A16 ARG 31 HB2 -0.50 0.23 0.11 -0.04 1.90 1.69 1u86A16 ARG 31 HB3 -0.31 -0.03 0.05 -0.04 1.80 1.47 1u86A16 ARG 31 HG2 -0.15 -0.01 0.03 -0.04 1.67 1.50 1u86A16 ARG 31 HG3 -0.18 0.11 0.04 -0.04 1.67 1.61 1u86A16 ARG 31 HD2 -0.11 -0.06 -0.05 -0.04 3.22 2.96 1u86A16 ARG 31 HD3 -0.20 -0.02 0.02 -0.04 3.22 2.98 1u86A16 HIS 32 H -0.45 0.21 -0.75 -0.55 8.41 6.87 1u86A16 HIS 32 HA -0.53 0.10 0.51 -0.75 4.63 3.95 1u86A16 HIS 32 HB2 -1.02 0.31 0.18 -0.04 3.26 2.69 1u86A16 HIS 32 HB3 -2.61 -0.06 -0.06 -0.04 3.20 0.43 1u86A16 HIS 32 HD2 -0.67 -0.07 0.01 -0.04 6.97 6.19 1u86A16 HIS 32 HE1 -0.32 0.00 -0.06 -0.04 7.75 7.32 1u86A16 MET 33 H -0.16 0.34 -0.03 -0.55 8.47 8.06 1u86A16 MET 33 HA 0.13 0.09 0.60 -0.75 4.52 4.59 1u86A16 MET 33 HB2 0.07 -0.04 0.10 -0.04 2.15 2.25 1u86A16 MET 33 HB3 0.10 -0.02 0.09 -0.04 2.03 2.16 1u86A16 MET 33 HG2 -0.06 0.09 0.22 -0.04 2.63 2.84 1u86A16 MET 33 HG3 -0.01 0.01 -0.11 -0.04 2.56 2.41 1u86A16 MET 33 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 1u86A16 LEU 34 H -0.08 0.43 -0.32 -0.55 8.37 7.85 1u86A16 LEU 34 HA -0.01 0.12 0.86 -0.75 4.35 4.57 1u86A16 LEU 34 HB2 -0.06 0.21 0.15 -0.04 1.64 1.89 1u86A16 LEU 34 HB3 -0.04 -0.05 0.13 -0.04 1.64 1.64 1u86A16 LEU 34 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 1u86A16 LEU 34 HD13 -0.04 0.02 0.00 -0.04 0.93 0.87 1u86A16 LEU 34 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1u86A16 VAL 35 H 0.00 0.25 -0.43 -0.55 8.24 7.52 1u86A16 VAL 35 HA -0.04 0.24 0.52 -0.75 4.13 4.10 1u86A16 VAL 35 HB 0.02 -0.06 0.05 -0.04 2.12 2.09 1u86A16 VAL 35 HG13 -0.00 0.11 -0.00 -0.04 0.97 1.03 1u86A16 VAL 35 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98