============================================================================= 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 -2.321 -6.215 -2.224 -99.200 -91.000 TRP 12 1.040 -0.843 10.795 -0.050 -99.200 -91.000 TRP6 12 1.020 -2.890 10.760 -1.216 -99.200 -91.000 PHE 19 1.000 -1.638 -0.114 3.967 -99.200 -91.000 HIS 24 0.900 -7.268 -2.922 7.247 -99.200 -91.000 HIS 28 0.900 -2.838 4.306 3.989 -99.200 -91.000 HIS 32 0.900 -3.111 8.683 2.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u86A9 GLY 1 HA2 -0.01 -0.01 0.16 -0.51 4.01 3.64 1u86A9 GLY 1 HA3 -0.01 -0.10 0.21 -0.51 4.01 3.60 1u86A9 SER 2 H -0.01 0.09 0.10 -0.55 8.46 8.09 1u86A9 SER 2 HA -0.01 0.20 0.56 -0.75 4.49 4.49 1u86A9 SER 2 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 1u86A9 SER 2 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 1u86A9 THR 3 H -0.01 -0.01 -0.31 -0.55 8.28 7.41 1u86A9 THR 3 HA -0.00 -0.02 0.42 -0.75 4.39 4.04 1u86A9 THR 3 HB -0.01 0.05 -0.00 -0.04 4.32 4.32 1u86A9 THR 3 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 1u86A9 GLY 4 H -0.00 0.11 0.16 -0.55 8.43 8.15 1u86A9 GLY 4 HA2 -0.02 0.23 0.76 -0.51 4.01 4.47 1u86A9 GLY 4 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 1u86A9 ILE 5 H -0.00 0.08 -0.10 -0.55 8.25 7.68 1u86A9 ILE 5 HA 0.02 0.18 0.81 -0.75 4.18 4.42 1u86A9 ILE 5 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 1u86A9 ILE 5 HG12 0.02 0.09 -0.03 -0.04 1.49 1.52 1u86A9 ILE 5 HG13 0.01 -0.12 -0.11 -0.04 1.21 0.95 1u86A9 ILE 5 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1u86A9 ILE 5 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 1u86A9 LYS 6 H 0.04 0.22 0.14 -0.55 8.42 8.26 1u86A9 LYS 6 HA -0.01 0.25 0.85 -0.75 4.32 4.65 1u86A9 LYS 6 HB2 0.05 -0.11 -0.08 -0.04 1.87 1.68 1u86A9 LYS 6 HB3 0.04 0.14 -0.07 -0.04 1.79 1.85 1u86A9 LYS 6 HG2 -0.03 0.05 -0.48 -0.04 1.46 0.95 1u86A9 LYS 6 HG3 -0.04 -0.08 -0.52 -0.04 1.46 0.78 1u86A9 LYS 6 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.56 1u86A9 LYS 6 HD3 -0.04 0.15 -0.13 -0.04 1.68 1.61 1u86A9 LYS 6 HE2 -0.06 0.03 -0.19 -0.04 2.99 2.73 1u86A9 LYS 6 HE3 -0.08 -0.12 -0.27 -0.04 2.99 2.47 1u86A9 PRO 7 HA 0.12 0.12 0.46 -0.51 4.44 4.63 1u86A9 PRO 7 HB2 0.28 0.03 0.03 -0.04 2.28 2.58 1u86A9 PRO 7 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 1u86A9 PRO 7 HG2 -0.38 0.03 0.08 -0.04 2.03 1.71 1u86A9 PRO 7 HG3 -0.10 0.06 0.08 -0.04 2.03 2.03 1u86A9 PRO 7 HD2 -0.12 0.17 0.22 -0.04 3.68 3.91 1u86A9 PRO 7 HD3 -0.05 0.19 0.18 -0.04 3.65 3.93 1u86A9 PHE 8 H 0.20 0.24 -0.24 -0.55 8.34 7.99 1u86A9 PHE 8 HA 0.07 0.22 0.70 -0.75 4.62 4.86 1u86A9 PHE 8 HB2 0.14 0.36 -0.15 -0.04 3.15 3.46 1u86A9 PHE 8 HB3 0.09 -0.07 -0.02 -0.04 3.06 3.03 1u86A9 PHE 8 HD2 0.05 -0.11 -0.95 -0.04 7.28 6.23 1u86A9 PHE 8 HE2 0.03 -0.07 -0.15 -0.04 7.38 7.15 1u86A9 PHE 8 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 1u86A9 GLN 9 H 0.20 0.33 -0.64 -0.55 8.47 7.81 1u86A9 GLN 9 HA 0.19 -0.07 0.74 -0.75 4.36 4.46 1u86A9 GLN 9 HB2 0.10 0.11 0.16 -0.04 2.15 2.48 1u86A9 GLN 9 HB3 0.11 -0.03 0.05 -0.04 2.02 2.11 1u86A9 GLN 9 HG2 0.09 -0.05 -0.12 -0.04 2.40 2.28 1u86A9 GLN 9 HG3 0.12 0.31 0.04 -0.04 2.39 2.83 1u86A9 GLN 9 HE21 0.07 0.04 -0.07 -0.04 6.97 6.97 1u86A9 GLN 9 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 1u86A9 CYS 10 H 0.23 0.60 0.06 -0.55 8.50 8.85 1u86A9 CYS 10 HA 0.24 0.06 0.49 -0.75 4.58 4.62 1u86A9 CYS 10 HB2 0.40 0.05 0.03 -0.04 2.97 3.40 1u86A9 CYS 10 HB3 0.32 -0.10 0.20 -0.04 2.97 3.35 1u86A9 THR 11 H 0.21 0.17 0.17 -0.55 8.28 8.28 1u86A9 THR 11 HA 0.11 0.21 0.52 -0.75 4.39 4.47 1u86A9 THR 11 HB 0.06 -0.02 0.12 -0.04 4.32 4.45 1u86A9 THR 11 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 1u86A9 TRP 12 H 0.36 -0.03 -0.66 -0.55 7.97 7.10 1u86A9 TRP 12 HA -0.09 0.20 0.57 -0.75 4.62 4.55 1u86A9 TRP 12 HB2 -0.17 -0.00 0.07 -0.04 3.23 3.10 1u86A9 TRP 12 HB3 -0.04 -0.23 0.07 -0.04 3.23 2.98 1u86A9 TRP 12 HD1 -0.10 -0.18 -0.03 -0.04 7.22 6.87 1u86A9 TRP 12 HE1 -0.10 0.05 0.01 -0.04 10.20 10.12 1u86A9 TRP 12 HE3 -0.22 -0.08 -0.06 -0.04 7.59 7.18 1u86A9 TRP 12 HZ2 -0.07 0.09 -0.05 -0.04 7.44 7.37 1u86A9 TRP 12 HZ3 -0.07 0.02 -0.03 -0.04 7.13 7.02 1u86A9 TRP 12 HH2 -0.04 0.03 -0.17 -0.04 7.19 6.97 1u86A9 PRO 13 HA -0.02 0.15 0.38 -0.51 4.44 4.44 1u86A9 PRO 13 HB2 -0.11 -0.02 0.07 -0.04 2.28 2.17 1u86A9 PRO 13 HB3 -0.09 0.06 0.07 -0.04 2.02 2.03 1u86A9 PRO 13 HG2 -0.33 0.04 0.11 -0.04 2.03 1.81 1u86A9 PRO 13 HG3 -0.21 0.11 0.11 -0.04 2.03 2.00 1u86A9 PRO 13 HD2 -0.93 0.03 0.24 -0.04 3.68 2.98 1u86A9 PRO 13 HD3 -0.55 0.28 0.34 -0.04 3.65 3.68 1u86A9 ASP 14 H 0.02 0.11 -0.01 -0.55 8.40 7.98 1u86A9 ASP 14 HA 0.08 0.14 0.43 -0.75 4.63 4.53 1u86A9 ASP 14 HB2 0.08 -0.01 0.07 -0.04 2.71 2.82 1u86A9 ASP 14 HB3 0.26 -0.04 0.03 -0.04 2.70 2.91 1u86A9 CYS 15 H 0.38 -0.13 -0.54 -0.55 8.50 7.67 1u86A9 CYS 15 HA 0.20 0.17 0.55 -0.75 4.58 4.74 1u86A9 CYS 15 HB2 0.29 0.02 -0.02 -0.04 2.97 3.21 1u86A9 CYS 15 HB3 0.44 -0.17 0.08 -0.04 2.97 3.28 1u86A9 ASP 16 H 0.29 0.06 0.02 -0.55 8.40 8.22 1u86A9 ASP 16 HA 0.16 0.16 0.41 -0.75 4.63 4.61 1u86A9 ASP 16 HB2 0.09 0.10 -0.10 -0.04 2.71 2.76 1u86A9 ASP 16 HB3 0.08 0.14 0.08 -0.04 2.70 2.97 1u86A9 ARG 17 H 0.24 -0.06 0.11 -0.55 8.46 8.20 1u86A9 ARG 17 HA 0.00 0.31 0.83 -0.75 4.34 4.73 1u86A9 ARG 17 HB2 0.26 -0.09 0.04 -0.04 1.90 2.07 1u86A9 ARG 17 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.68 1u86A9 ARG 17 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1u86A9 ARG 17 HG3 -0.18 0.02 0.06 -0.04 1.67 1.52 1u86A9 ARG 17 HD2 0.05 0.26 -0.35 -0.04 3.22 3.14 1u86A9 ARG 17 HD3 0.18 -0.13 -0.33 -0.04 3.22 2.90 1u86A9 SER 18 H -0.26 0.26 0.15 -0.55 8.46 8.06 1u86A9 SER 18 HA 0.13 0.01 0.80 -0.75 4.49 4.67 1u86A9 SER 18 HB2 -0.03 -0.01 -0.09 -0.04 3.95 3.78 1u86A9 SER 18 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 1u86A9 PHE 19 H 0.33 0.60 0.02 -0.55 8.34 8.73 1u86A9 PHE 19 HA 0.00 0.23 1.01 -0.75 4.62 5.11 1u86A9 PHE 19 HB2 0.16 0.22 0.09 -0.04 3.15 3.58 1u86A9 PHE 19 HB3 0.12 -0.34 0.18 -0.04 3.06 2.98 1u86A9 PHE 19 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.16 1u86A9 PHE 19 HE2 -0.47 0.01 -0.09 -0.04 7.38 6.78 1u86A9 PHE 19 HZ -0.83 0.05 -0.06 -0.04 7.32 6.45 1u86A9 SER 20 H 0.17 0.08 0.21 -0.55 8.46 8.38 1u86A9 SER 20 HA -0.42 0.21 0.88 -0.75 4.49 4.41 1u86A9 SER 20 HB2 -0.08 0.00 0.01 -0.04 3.95 3.84 1u86A9 SER 20 HB3 -0.16 0.08 0.08 -0.04 3.93 3.89 1u86A9 ARG 21 H 0.31 -0.06 0.14 -0.55 8.46 8.29 1u86A9 ARG 21 HA 0.19 0.23 0.88 -0.75 4.34 4.89 1u86A9 ARG 21 HB2 0.31 -0.07 0.20 -0.04 1.90 2.30 1u86A9 ARG 21 HB3 0.09 -0.02 0.13 -0.04 1.80 1.95 1u86A9 ARG 21 HG2 0.15 0.09 0.04 -0.04 1.67 1.90 1u86A9 ARG 21 HG3 0.09 0.12 -0.08 -0.04 1.67 1.76 1u86A9 ARG 21 HD2 0.12 0.08 0.02 -0.04 3.22 3.41 1u86A9 ARG 21 HD3 0.34 -0.20 0.19 -0.04 3.22 3.52 1u86A9 SER 22 H 0.28 0.30 0.19 -0.55 8.46 8.67 1u86A9 SER 22 HA -0.16 0.18 0.47 -0.75 4.49 4.24 1u86A9 SER 22 HB2 -0.07 0.06 -0.02 -0.04 3.95 3.88 1u86A9 SER 22 HB3 -0.29 0.10 0.06 -0.04 3.93 3.75 1u86A9 ASP 23 H 0.03 0.08 -0.03 -0.55 8.40 7.93 1u86A9 ASP 23 HA -0.03 0.25 0.77 -0.75 4.63 4.88 1u86A9 ASP 23 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83 1u86A9 ASP 23 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.69 1u86A9 HIS 24 H 0.07 -0.04 -0.35 -0.55 8.41 7.55 1u86A9 HIS 24 HA -0.05 0.27 0.68 -0.75 4.63 4.77 1u86A9 HIS 24 HB2 0.06 -0.12 0.10 -0.04 3.26 3.26 1u86A9 HIS 24 HB3 0.04 0.09 0.00 -0.04 3.20 3.29 1u86A9 HIS 24 HD2 0.11 0.00 0.02 -0.04 6.97 7.05 1u86A9 HIS 24 HE1 0.02 0.05 -0.01 -0.04 7.75 7.76 1u86A9 LEU 25 H -0.18 0.32 -0.06 -0.55 8.37 7.91 1u86A9 LEU 25 HA -1.18 0.10 0.39 -0.75 4.35 2.91 1u86A9 LEU 25 HB2 -1.14 0.01 0.05 -0.04 1.64 0.52 1u86A9 LEU 25 HB3 -0.20 0.21 0.17 -0.04 1.64 1.78 1u86A9 LEU 25 HG -0.12 -0.01 -0.51 -0.04 1.64 0.96 1u86A9 LEU 25 HD13 0.06 0.03 -0.23 -0.04 0.93 0.75 1u86A9 LEU 25 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1u86A9 ALA 26 H -0.12 0.06 -0.55 -0.55 8.40 7.25 1u86A9 ALA 26 HA -0.06 0.13 0.35 -0.75 4.34 4.01 1u86A9 ALA 26 HB3 -0.06 0.13 0.08 -0.04 1.41 1.53 1u86A9 LEU 27 H -0.05 0.18 -0.45 -0.55 8.37 7.51 1u86A9 LEU 27 HA -0.05 0.10 0.48 -0.75 4.35 4.13 1u86A9 LEU 27 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.69 1u86A9 LEU 27 HB3 0.01 0.17 0.17 -0.04 1.64 1.94 1u86A9 LEU 27 HG -0.04 0.13 -0.03 -0.04 1.64 1.66 1u86A9 LEU 27 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1u86A9 LEU 27 HD23 0.13 0.05 0.10 -0.04 0.89 1.13 1u86A9 HIS 28 H -0.09 0.34 -0.31 -0.55 8.41 7.79 1u86A9 HIS 28 HA -0.23 0.05 0.38 -0.75 4.63 4.08 1u86A9 HIS 28 HB2 -0.28 0.02 0.08 -0.04 3.26 3.05 1u86A9 HIS 28 HB3 -0.51 -0.03 0.19 -0.04 3.20 2.81 1u86A9 HIS 28 HD2 0.01 0.04 -0.17 -0.04 6.97 6.80 1u86A9 HIS 28 HE1 0.02 0.04 -0.04 -0.04 7.75 7.73 1u86A9 ARG 29 H -0.06 0.34 -0.54 -0.55 8.46 7.65 1u86A9 ARG 29 HA -0.04 0.05 0.55 -0.75 4.34 4.15 1u86A9 ARG 29 HB2 0.03 0.16 0.15 -0.04 1.90 2.19 1u86A9 ARG 29 HB3 0.11 -0.04 0.08 -0.04 1.80 1.92 1u86A9 ARG 29 HG2 0.34 -0.07 -0.03 -0.04 1.67 1.87 1u86A9 ARG 29 HG3 0.17 0.17 0.01 -0.04 1.67 1.98 1u86A9 ARG 29 HD2 0.18 -0.02 0.00 -0.04 3.22 3.34 1u86A9 ARG 29 HD3 0.15 0.05 0.00 -0.04 3.22 3.39 1u86A9 LYS 30 H -0.11 0.18 -0.53 -0.55 8.42 7.42 1u86A9 LYS 30 HA -0.03 0.07 0.54 -0.75 4.32 4.16 1u86A9 LYS 30 HB2 -0.06 -0.00 0.28 -0.04 1.87 2.05 1u86A9 LYS 30 HB3 -0.05 0.07 0.02 -0.04 1.79 1.79 1u86A9 LYS 30 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 1u86A9 LYS 30 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1u86A9 LYS 30 HD2 -0.03 0.35 -0.04 -0.04 1.69 1.94 1u86A9 LYS 30 HD3 -0.02 -0.07 -0.10 -0.04 1.68 1.44 1u86A9 LYS 30 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.86 1u86A9 LYS 30 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1u86A9 ARG 31 H -0.18 0.53 -0.00 -0.55 8.46 8.25 1u86A9 ARG 31 HA -0.11 0.11 0.42 -0.75 4.34 4.00 1u86A9 ARG 31 HB2 -0.16 -0.01 0.09 -0.04 1.90 1.78 1u86A9 ARG 31 HB3 -0.13 0.01 0.09 -0.04 1.80 1.72 1u86A9 ARG 31 HG2 -0.40 0.14 0.09 -0.04 1.67 1.46 1u86A9 ARG 31 HG3 -0.35 -0.03 -0.05 -0.04 1.67 1.20 1u86A9 ARG 31 HD2 -0.13 -0.03 -0.01 -0.04 3.22 3.00 1u86A9 ARG 31 HD3 -0.17 0.08 -0.12 -0.04 3.22 2.96 1u86A9 HIS 32 H -0.30 0.10 -0.79 -0.55 8.41 6.88 1u86A9 HIS 32 HA -0.60 0.05 0.37 -0.75 4.63 3.70 1u86A9 HIS 32 HB2 -0.64 0.08 0.09 -0.04 3.26 2.76 1u86A9 HIS 32 HB3 -1.67 0.00 -0.05 -0.04 3.20 1.44 1u86A9 HIS 32 HD2 -0.50 -0.07 -0.04 -0.04 6.97 6.32 1u86A9 HIS 32 HE1 -0.60 -0.01 -0.02 -0.04 7.75 7.08 1u86A9 MET 33 H -0.04 0.31 -0.23 -0.55 8.47 7.96 1u86A9 MET 33 HA 0.19 0.12 0.59 -0.75 4.52 4.66 1u86A9 MET 33 HB2 0.13 -0.03 0.12 -0.04 2.15 2.33 1u86A9 MET 33 HB3 0.22 -0.03 0.07 -0.04 2.03 2.25 1u86A9 MET 33 HG2 0.03 0.22 0.08 -0.04 2.63 2.91 1u86A9 MET 33 HG3 0.04 -0.03 -0.23 -0.04 2.56 2.30 1u86A9 MET 33 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.06 1u86A9 LEU 34 H -0.04 0.13 -1.04 -0.55 8.37 6.87 1u86A9 LEU 34 HA -0.04 0.05 0.25 -0.75 4.35 3.86 1u86A9 LEU 34 HB2 0.02 -0.00 -0.37 -0.04 1.64 1.25 1u86A9 LEU 34 HB3 0.01 -0.02 0.26 -0.04 1.64 1.86 1u86A9 LEU 34 HG -0.03 0.04 0.05 -0.04 1.64 1.66 1u86A9 LEU 34 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1u86A9 LEU 34 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 1u86A9 VAL 35 H -0.03 0.43 -0.12 -0.55 8.24 7.98 1u86A9 VAL 35 HA -0.00 0.25 0.71 -0.75 4.13 4.33 1u86A9 VAL 35 HB 0.01 0.07 -0.21 -0.04 2.12 1.94 1u86A9 VAL 35 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 1u86A9 VAL 35 HG23 0.00 -0.01 0.00 -0.04 0.95 0.91