============================================================================= 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 -2.361 -6.042 -2.556 -99.200 -91.000 TRP 12 1.040 -0.942 10.708 -0.198 -99.200 -91.000 TRP6 12 1.020 -2.889 10.780 -1.523 -99.200 -91.000 PHE 19 1.000 -1.674 -0.279 3.826 -99.200 -91.000 HIS 24 0.900 -6.371 -2.892 7.325 -99.200 -91.000 HIS 28 0.900 -2.864 4.260 4.163 -99.200 -91.000 HIS 32 0.900 -3.029 8.685 2.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u86A3 GLY 1 HA2 -0.01 -0.11 0.22 -0.51 4.01 3.60 1u86A3 GLY 1 HA3 -0.01 0.01 0.13 -0.51 4.01 3.63 1u86A3 SER 2 H -0.00 0.07 0.10 -0.55 8.46 8.08 1u86A3 SER 2 HA -0.00 0.23 0.71 -0.75 4.49 4.67 1u86A3 SER 2 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.89 1u86A3 SER 2 HB3 -0.00 0.03 0.10 -0.04 3.93 4.01 1u86A3 THR 3 H -0.01 -0.00 -0.08 -0.55 8.28 7.64 1u86A3 THR 3 HA -0.01 0.05 0.50 -0.75 4.39 4.17 1u86A3 THR 3 HB -0.01 0.03 0.15 -0.04 4.32 4.44 1u86A3 THR 3 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1u86A3 GLY 4 H -0.01 0.09 0.31 -0.55 8.43 8.28 1u86A3 GLY 4 HA2 -0.02 0.16 0.70 -0.51 4.01 4.34 1u86A3 GLY 4 HA3 -0.01 0.06 0.19 -0.51 4.01 3.74 1u86A3 ILE 5 H -0.00 -0.02 0.20 -0.55 8.25 7.88 1u86A3 ILE 5 HA -0.00 0.11 0.66 -0.75 4.18 4.19 1u86A3 ILE 5 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1u86A3 ILE 5 HG12 0.01 0.04 0.01 -0.04 1.49 1.51 1u86A3 ILE 5 HG13 0.00 -0.07 -0.02 -0.04 1.21 1.08 1u86A3 ILE 5 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 1u86A3 ILE 5 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 1u86A3 LYS 6 H 0.00 0.13 0.12 -0.55 8.42 8.12 1u86A3 LYS 6 HA -0.03 0.14 0.50 -0.75 4.32 4.18 1u86A3 LYS 6 HB2 0.04 -0.15 -0.11 -0.04 1.87 1.61 1u86A3 LYS 6 HB3 -0.01 0.28 -0.15 -0.04 1.79 1.87 1u86A3 LYS 6 HG2 -0.03 0.09 -0.11 -0.04 1.46 1.36 1u86A3 LYS 6 HG3 -0.05 0.00 -0.15 -0.04 1.46 1.22 1u86A3 LYS 6 HD2 -0.10 0.05 -0.24 -0.04 1.69 1.36 1u86A3 LYS 6 HD3 -0.06 -0.04 -0.47 -0.04 1.68 1.07 1u86A3 LYS 6 HE2 -0.05 0.11 -0.23 -0.04 2.99 2.79 1u86A3 LYS 6 HE3 -0.06 0.00 -0.11 -0.04 2.99 2.78 1u86A3 PRO 7 HA 0.11 0.13 0.46 -0.51 4.44 4.63 1u86A3 PRO 7 HB2 0.26 0.01 0.02 -0.04 2.28 2.54 1u86A3 PRO 7 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 1u86A3 PRO 7 HG2 -0.40 0.00 0.13 -0.04 2.03 1.72 1u86A3 PRO 7 HG3 -0.11 0.05 0.10 -0.04 2.03 2.03 1u86A3 PRO 7 HD2 -0.15 0.18 0.25 -0.04 3.68 3.92 1u86A3 PRO 7 HD3 -0.07 0.22 0.22 -0.04 3.65 3.98 1u86A3 PHE 8 H 0.17 0.32 -0.08 -0.55 8.34 8.20 1u86A3 PHE 8 HA 0.07 0.18 0.50 -0.75 4.62 4.62 1u86A3 PHE 8 HB2 0.16 0.16 -0.23 -0.04 3.15 3.19 1u86A3 PHE 8 HB3 0.11 -0.05 -0.05 -0.04 3.06 3.02 1u86A3 PHE 8 HD2 0.06 -0.11 -0.68 -0.04 7.28 6.51 1u86A3 PHE 8 HE2 0.03 -0.08 -0.09 -0.04 7.38 7.20 1u86A3 PHE 8 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1u86A3 GLN 9 H 0.20 0.52 -0.53 -0.55 8.47 8.11 1u86A3 GLN 9 HA 0.19 -0.11 0.68 -0.75 4.36 4.37 1u86A3 GLN 9 HB2 0.10 0.01 0.07 -0.04 2.15 2.29 1u86A3 GLN 9 HB3 0.11 0.05 0.06 -0.04 2.02 2.21 1u86A3 GLN 9 HG2 0.08 -0.06 -0.14 -0.04 2.40 2.25 1u86A3 GLN 9 HG3 0.12 -0.02 -0.85 -0.04 2.39 1.61 1u86A3 GLN 9 HE21 0.11 0.35 -0.04 -0.04 6.97 7.35 1u86A3 GLN 9 HE22 0.08 -0.07 -0.06 -0.04 7.69 7.60 1u86A3 CYS 10 H 0.24 0.54 0.02 -0.55 8.50 8.75 1u86A3 CYS 10 HA 0.23 0.06 0.51 -0.75 4.58 4.62 1u86A3 CYS 10 HB2 0.41 0.02 0.01 -0.04 2.97 3.37 1u86A3 CYS 10 HB3 0.33 -0.15 0.21 -0.04 2.97 3.33 1u86A3 THR 11 H 0.19 0.17 0.16 -0.55 8.28 8.26 1u86A3 THR 11 HA 0.10 0.19 0.45 -0.75 4.39 4.37 1u86A3 THR 11 HB 0.07 -0.02 0.16 -0.04 4.32 4.49 1u86A3 THR 11 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 1u86A3 TRP 12 H 0.30 0.12 -0.88 -0.55 7.97 6.96 1u86A3 TRP 12 HA -0.10 0.27 0.78 -0.75 4.62 4.81 1u86A3 TRP 12 HB2 -0.29 0.01 0.04 -0.04 3.23 2.94 1u86A3 TRP 12 HB3 -0.15 -0.22 0.11 -0.04 3.23 2.93 1u86A3 TRP 12 HD1 -0.14 -0.15 -0.06 -0.04 7.22 6.82 1u86A3 TRP 12 HE1 -0.08 0.06 0.01 -0.04 10.20 10.16 1u86A3 TRP 12 HE3 -0.18 -0.07 -0.11 -0.04 7.59 7.19 1u86A3 TRP 12 HZ2 -0.03 0.08 0.00 -0.04 7.44 7.44 1u86A3 TRP 12 HZ3 -0.04 0.01 -0.04 -0.04 7.13 7.01 1u86A3 TRP 12 HH2 -0.02 0.02 -0.11 -0.04 7.19 7.04 1u86A3 PRO 13 HA -0.03 0.15 0.42 -0.51 4.44 4.47 1u86A3 PRO 13 HB2 -0.15 0.03 0.00 -0.04 2.28 2.11 1u86A3 PRO 13 HB3 -0.10 0.06 0.07 -0.04 2.02 2.01 1u86A3 PRO 13 HG2 -0.34 0.04 0.10 -0.04 2.03 1.79 1u86A3 PRO 13 HG3 -0.22 0.10 0.08 -0.04 2.03 1.95 1u86A3 PRO 13 HD2 -0.98 0.03 0.25 -0.04 3.68 2.94 1u86A3 PRO 13 HD3 -0.57 0.34 0.37 -0.04 3.65 3.76 1u86A3 ASP 14 H -0.07 0.10 -0.06 -0.55 8.40 7.83 1u86A3 ASP 14 HA 0.08 0.16 0.49 -0.75 4.63 4.61 1u86A3 ASP 14 HB2 0.08 -0.00 0.06 -0.04 2.71 2.81 1u86A3 ASP 14 HB3 0.38 -0.04 0.00 -0.04 2.70 3.00 1u86A3 CYS 15 H 0.36 -0.11 -0.58 -0.55 8.50 7.62 1u86A3 CYS 15 HA 0.22 0.22 0.75 -0.75 4.58 5.01 1u86A3 CYS 15 HB2 0.33 0.05 -0.03 -0.04 2.97 3.27 1u86A3 CYS 15 HB3 0.38 -0.14 0.10 -0.04 2.97 3.27 1u86A3 ASP 16 H 0.25 0.13 0.13 -0.55 8.40 8.37 1u86A3 ASP 16 HA 0.14 0.16 0.41 -0.75 4.63 4.58 1u86A3 ASP 16 HB2 0.08 0.05 -0.19 -0.04 2.71 2.61 1u86A3 ASP 16 HB3 0.08 0.14 0.22 -0.04 2.70 3.10 1u86A3 ARG 17 H 0.24 -0.05 0.10 -0.55 8.46 8.19 1u86A3 ARG 17 HA 0.02 0.26 0.71 -0.75 4.34 4.57 1u86A3 ARG 17 HB2 0.32 -0.08 0.05 -0.04 1.90 2.15 1u86A3 ARG 17 HB3 0.03 -0.03 0.01 -0.04 1.80 1.76 1u86A3 ARG 17 HG2 0.08 -0.02 -0.04 -0.04 1.67 1.65 1u86A3 ARG 17 HG3 -0.16 0.01 0.03 -0.04 1.67 1.51 1u86A3 ARG 17 HD2 0.11 -0.04 -0.70 -0.04 3.22 2.55 1u86A3 ARG 17 HD3 0.16 -0.00 -0.16 -0.04 3.22 3.17 1u86A3 SER 18 H -0.22 0.26 0.14 -0.55 8.46 8.09 1u86A3 SER 18 HA 0.14 0.01 0.73 -0.75 4.49 4.62 1u86A3 SER 18 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 1u86A3 SER 18 HB3 0.04 0.09 0.08 -0.04 3.93 4.10 1u86A3 PHE 19 H 0.33 0.69 -0.02 -0.55 8.34 8.78 1u86A3 PHE 19 HA 0.01 0.22 1.00 -0.75 4.62 5.10 1u86A3 PHE 19 HB2 0.18 0.25 0.05 -0.04 3.15 3.59 1u86A3 PHE 19 HB3 0.14 -0.27 0.12 -0.04 3.06 3.01 1u86A3 PHE 19 HD2 0.05 -0.03 -0.08 -0.04 7.28 7.18 1u86A3 PHE 19 HE2 -0.39 0.00 -0.10 -0.04 7.38 6.85 1u86A3 PHE 19 HZ -0.73 0.06 -0.08 -0.04 7.32 6.52 1u86A3 SER 20 H 0.18 -0.03 0.24 -0.55 8.46 8.31 1u86A3 SER 20 HA -0.47 0.20 0.88 -0.75 4.49 4.34 1u86A3 SER 20 HB2 -0.07 0.00 -0.00 -0.04 3.95 3.84 1u86A3 SER 20 HB3 -0.19 0.06 0.11 -0.04 3.93 3.87 1u86A3 ARG 21 H 0.27 -0.11 0.19 -0.55 8.46 8.25 1u86A3 ARG 21 HA 0.15 0.25 0.94 -0.75 4.34 4.93 1u86A3 ARG 21 HB2 0.21 -0.09 0.20 -0.04 1.90 2.18 1u86A3 ARG 21 HB3 0.02 0.02 0.11 -0.04 1.80 1.91 1u86A3 ARG 21 HG2 -0.01 0.12 -0.01 -0.04 1.67 1.73 1u86A3 ARG 21 HG3 0.09 -0.11 0.03 -0.04 1.67 1.64 1u86A3 ARG 21 HD2 -0.27 -0.06 0.05 -0.04 3.22 2.89 1u86A3 ARG 21 HD3 -0.17 0.09 0.02 -0.04 3.22 3.11 1u86A3 SER 22 H 0.31 0.31 0.18 -0.55 8.46 8.71 1u86A3 SER 22 HA 0.01 0.15 0.40 -0.75 4.49 4.30 1u86A3 SER 22 HB2 -0.04 0.06 -0.02 -0.04 3.95 3.91 1u86A3 SER 22 HB3 -0.25 0.10 0.06 -0.04 3.93 3.79 1u86A3 ASP 23 H 0.07 0.09 -0.07 -0.55 8.40 7.94 1u86A3 ASP 23 HA 0.01 0.19 0.50 -0.75 4.63 4.57 1u86A3 ASP 23 HB2 0.02 0.08 0.07 -0.04 2.71 2.84 1u86A3 ASP 23 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 1u86A3 HIS 24 H 0.11 0.01 -0.51 -0.55 8.41 7.47 1u86A3 HIS 24 HA -0.05 0.22 0.56 -0.75 4.63 4.60 1u86A3 HIS 24 HB2 0.09 -0.10 0.12 -0.04 3.26 3.33 1u86A3 HIS 24 HB3 0.08 0.07 0.01 -0.04 3.20 3.31 1u86A3 HIS 24 HD2 0.01 0.02 -0.13 -0.04 6.97 6.83 1u86A3 HIS 24 HE1 0.06 0.05 -0.00 -0.04 7.75 7.81 1u86A3 LEU 25 H -0.19 0.48 0.01 -0.55 8.37 8.13 1u86A3 LEU 25 HA -1.09 0.07 0.35 -0.75 4.35 2.94 1u86A3 LEU 25 HB2 -0.90 -0.01 0.04 -0.04 1.64 0.73 1u86A3 LEU 25 HB3 -0.14 0.12 0.13 -0.04 1.64 1.71 1u86A3 LEU 25 HG -0.09 -0.00 -0.22 -0.04 1.64 1.28 1u86A3 LEU 25 HD13 0.10 0.02 -0.19 -0.04 0.93 0.81 1u86A3 LEU 25 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1u86A3 ALA 26 H -0.11 0.04 -0.74 -0.55 8.40 7.04 1u86A3 ALA 26 HA -0.06 0.11 0.40 -0.75 4.34 4.04 1u86A3 ALA 26 HB3 -0.04 0.16 0.10 -0.04 1.41 1.58 1u86A3 LEU 27 H -0.06 0.32 -0.18 -0.55 8.37 7.90 1u86A3 LEU 27 HA -0.07 0.08 0.46 -0.75 4.35 4.06 1u86A3 LEU 27 HB2 -0.05 -0.00 0.10 -0.04 1.64 1.64 1u86A3 LEU 27 HB3 -0.02 0.07 0.17 -0.04 1.64 1.82 1u86A3 LEU 27 HG -0.10 0.11 0.19 -0.04 1.64 1.79 1u86A3 LEU 27 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 1u86A3 LEU 27 HD23 0.05 0.06 0.06 -0.04 0.89 1.03 1u86A3 HIS 28 H -0.11 0.53 -0.17 -0.55 8.41 8.12 1u86A3 HIS 28 HA -0.24 0.06 0.37 -0.75 4.63 4.07 1u86A3 HIS 28 HB2 -0.21 -0.01 0.05 -0.04 3.26 3.06 1u86A3 HIS 28 HB3 -0.49 0.01 0.12 -0.04 3.20 2.81 1u86A3 HIS 28 HD2 -0.03 0.05 -0.18 -0.04 6.97 6.76 1u86A3 HIS 28 HE1 0.08 0.04 -0.05 -0.04 7.75 7.77 1u86A3 ARG 29 H -0.10 0.27 -0.56 -0.55 8.46 7.52 1u86A3 ARG 29 HA -0.06 0.03 0.48 -0.75 4.34 4.04 1u86A3 ARG 29 HB2 -0.02 0.24 0.24 -0.04 1.90 2.33 1u86A3 ARG 29 HB3 0.04 -0.04 -0.00 -0.04 1.80 1.75 1u86A3 ARG 29 HG2 0.25 -0.10 0.00 -0.04 1.67 1.78 1u86A3 ARG 29 HG3 0.12 0.14 0.07 -0.04 1.67 1.96 1u86A3 ARG 29 HD2 0.14 -0.03 -0.00 -0.04 3.22 3.29 1u86A3 ARG 29 HD3 0.11 0.05 -0.01 -0.04 3.22 3.32 1u86A3 LYS 30 H -0.12 0.40 -0.21 -0.55 8.42 7.93 1u86A3 LYS 30 HA -0.06 0.05 0.45 -0.75 4.32 4.00 1u86A3 LYS 30 HB2 -0.08 0.11 0.23 -0.04 1.87 2.09 1u86A3 LYS 30 HB3 -0.08 0.01 -0.01 -0.04 1.79 1.67 1u86A3 LYS 30 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 1u86A3 LYS 30 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 1u86A3 LYS 30 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1u86A3 LYS 30 HD3 -0.04 0.21 -0.03 -0.04 1.68 1.78 1u86A3 LYS 30 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1u86A3 LYS 30 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1u86A3 ARG 31 H -0.24 0.44 -0.31 -0.55 8.46 7.80 1u86A3 ARG 31 HA -0.15 0.06 0.34 -0.75 4.34 3.83 1u86A3 ARG 31 HB2 -0.33 0.14 0.11 -0.04 1.90 1.78 1u86A3 ARG 31 HB3 -0.30 -0.01 -0.06 -0.04 1.80 1.39 1u86A3 ARG 31 HG2 -0.13 -0.02 -0.00 -0.04 1.67 1.47 1u86A3 ARG 31 HG3 -0.15 -0.03 -0.01 -0.04 1.67 1.44 1u86A3 ARG 31 HD2 -0.10 -0.02 -0.01 -0.04 3.22 3.05 1u86A3 ARG 31 HD3 -0.14 0.01 -0.00 -0.04 3.22 3.05 1u86A3 HIS 32 H -0.43 0.24 -0.63 -0.55 8.41 7.05 1u86A3 HIS 32 HA -0.58 0.03 0.34 -0.75 4.63 3.67 1u86A3 HIS 32 HB2 -0.89 0.41 0.16 -0.04 3.26 2.90 1u86A3 HIS 32 HB3 -2.40 -0.05 -0.05 -0.04 3.20 0.66 1u86A3 HIS 32 HD2 -0.60 -0.06 0.02 -0.04 6.97 6.29 1u86A3 HIS 32 HE1 -0.38 0.00 -0.04 -0.04 7.75 7.29 1u86A3 MET 33 H -0.13 0.36 -0.41 -0.55 8.47 7.74 1u86A3 MET 33 HA 0.13 0.07 0.54 -0.75 4.52 4.51 1u86A3 MET 33 HB2 0.01 0.06 -0.00 -0.04 2.15 2.18 1u86A3 MET 33 HB3 0.08 -0.05 0.13 -0.04 2.03 2.14 1u86A3 MET 33 HG2 0.09 -0.05 0.01 -0.04 2.63 2.64 1u86A3 MET 33 HG3 -0.04 0.17 0.17 -0.04 2.56 2.83 1u86A3 MET 33 HE3 0.00 0.02 0.04 -0.04 2.10 2.12 1u86A3 LEU 34 H -0.07 0.32 -0.58 -0.55 8.37 7.49 1u86A3 LEU 34 HA -0.00 0.18 0.85 -0.75 4.35 4.62 1u86A3 LEU 34 HB2 -0.06 0.04 0.10 -0.04 1.64 1.68 1u86A3 LEU 34 HB3 -0.03 -0.04 0.16 -0.04 1.64 1.70 1u86A3 LEU 34 HG -0.02 -0.07 -0.42 -0.04 1.64 1.09 1u86A3 LEU 34 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 1u86A3 LEU 34 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1u86A3 VAL 35 H 0.00 0.19 -0.45 -0.55 8.24 7.44 1u86A3 VAL 35 HA -0.01 0.12 0.41 -0.75 4.13 3.90 1u86A3 VAL 35 HB -0.08 0.12 -0.28 -0.04 2.12 1.84 1u86A3 VAL 35 HG13 -0.08 0.00 0.00 -0.04 0.97 0.85 1u86A3 VAL 35 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.90