============================================================================= 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 -2.166 -6.337 -2.279 -99.200 -91.000 TRP 12 1.040 -0.950 10.843 -0.218 -99.200 -91.000 TRP6 12 1.020 -2.972 10.846 -1.430 -99.200 -91.000 PHE 19 1.000 -1.817 -0.183 3.864 -99.200 -91.000 HIS 24 0.900 -6.812 -3.050 7.184 -99.200 -91.000 HIS 28 0.900 -2.882 4.431 4.138 -99.200 -91.000 HIS 32 0.900 -3.028 8.863 2.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u86A2 GLY 1 HA2 -0.01 -0.03 0.11 -0.51 4.01 3.58 1u86A2 GLY 1 HA3 -0.01 -0.04 0.05 -0.51 4.01 3.51 1u86A2 SER 2 H -0.01 0.07 0.05 -0.55 8.46 8.03 1u86A2 SER 2 HA 0.00 0.15 0.54 -0.75 4.49 4.43 1u86A2 SER 2 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 1u86A2 SER 2 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 1u86A2 THR 3 H -0.01 0.04 -0.09 -0.55 8.28 7.67 1u86A2 THR 3 HA 0.00 0.20 0.78 -0.75 4.39 4.62 1u86A2 THR 3 HB -0.02 -0.01 0.13 -0.04 4.32 4.39 1u86A2 THR 3 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.11 1u86A2 GLY 4 H 0.00 0.22 -0.10 -0.55 8.43 8.00 1u86A2 GLY 4 HA2 -0.01 0.16 0.69 -0.51 4.01 4.33 1u86A2 GLY 4 HA3 -0.00 0.07 0.24 -0.51 4.01 3.81 1u86A2 ILE 5 H 0.01 0.05 0.07 -0.55 8.25 7.83 1u86A2 ILE 5 HA 0.02 0.09 0.54 -0.75 4.18 4.08 1u86A2 ILE 5 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 1u86A2 ILE 5 HG12 0.02 0.04 -0.00 -0.04 1.49 1.51 1u86A2 ILE 5 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.10 1u86A2 ILE 5 HG23 0.04 0.05 -0.11 -0.04 0.93 0.87 1u86A2 ILE 5 HD13 0.01 -0.00 0.03 -0.04 0.88 0.88 1u86A2 LYS 6 H 0.03 0.13 0.10 -0.55 8.42 8.13 1u86A2 LYS 6 HA 0.02 0.16 0.50 -0.75 4.32 4.25 1u86A2 LYS 6 HB2 0.10 -0.18 -0.12 -0.04 1.87 1.62 1u86A2 LYS 6 HB3 0.04 0.23 -0.01 -0.04 1.79 2.01 1u86A2 LYS 6 HG2 -0.00 0.09 -0.03 -0.04 1.46 1.48 1u86A2 LYS 6 HG3 -0.02 -0.09 -0.36 -0.04 1.46 0.95 1u86A2 LYS 6 HD2 -0.06 -0.11 -0.27 -0.04 1.69 1.22 1u86A2 LYS 6 HD3 -0.04 -0.00 -0.17 -0.04 1.68 1.42 1u86A2 LYS 6 HE2 -0.04 -0.05 -0.11 -0.04 2.99 2.75 1u86A2 LYS 6 HE3 -0.02 0.08 -0.43 -0.04 2.99 2.57 1u86A2 PRO 7 HA 0.13 0.13 0.43 -0.51 4.44 4.63 1u86A2 PRO 7 HB2 0.40 0.01 0.01 -0.04 2.28 2.66 1u86A2 PRO 7 HB3 0.15 0.04 0.11 -0.04 2.02 2.28 1u86A2 PRO 7 HG2 0.10 0.02 0.09 -0.04 2.03 2.19 1u86A2 PRO 7 HG3 0.08 0.08 0.08 -0.04 2.03 2.23 1u86A2 PRO 7 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1u86A2 PRO 7 HD3 0.02 0.22 0.24 -0.04 3.65 4.09 1u86A2 PHE 8 H 0.36 0.24 -0.24 -0.55 8.34 8.14 1u86A2 PHE 8 HA 0.06 0.19 0.56 -0.75 4.62 4.68 1u86A2 PHE 8 HB2 0.14 0.36 -0.24 -0.04 3.15 3.36 1u86A2 PHE 8 HB3 0.09 -0.09 -0.08 -0.04 3.06 2.94 1u86A2 PHE 8 HD2 0.05 -0.16 -0.59 -0.04 7.28 6.54 1u86A2 PHE 8 HE2 0.02 -0.11 -0.06 -0.04 7.38 7.20 1u86A2 PHE 8 HZ 0.02 0.01 -0.01 -0.04 7.32 7.29 1u86A2 GLN 9 H 0.18 0.40 -0.81 -0.55 8.47 7.69 1u86A2 GLN 9 HA 0.20 -0.09 0.70 -0.75 4.36 4.42 1u86A2 GLN 9 HB2 0.11 0.16 0.04 -0.04 2.15 2.43 1u86A2 GLN 9 HB3 0.11 -0.01 -0.19 -0.04 2.02 1.88 1u86A2 GLN 9 HG2 0.11 -0.02 0.17 -0.04 2.40 2.61 1u86A2 GLN 9 HG3 0.08 0.00 0.04 -0.04 2.39 2.47 1u86A2 GLN 9 HE21 0.12 0.46 -0.02 -0.04 6.97 7.49 1u86A2 GLN 9 HE22 0.09 -0.07 -0.08 -0.04 7.69 7.59 1u86A2 CYS 10 H 0.23 0.76 0.11 -0.55 8.50 9.05 1u86A2 CYS 10 HA 0.21 0.07 0.59 -0.75 4.58 4.70 1u86A2 CYS 10 HB2 0.35 0.02 0.00 -0.04 2.97 3.30 1u86A2 CYS 10 HB3 0.33 -0.14 0.22 -0.04 2.97 3.34 1u86A2 THR 11 H 0.18 0.19 0.15 -0.55 8.28 8.25 1u86A2 THR 11 HA 0.09 0.20 0.45 -0.75 4.39 4.38 1u86A2 THR 11 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 1u86A2 THR 11 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1u86A2 TRP 12 H 0.33 0.01 -0.76 -0.55 7.97 6.99 1u86A2 TRP 12 HA -0.10 0.22 0.62 -0.75 4.62 4.60 1u86A2 TRP 12 HB2 -0.25 0.01 0.08 -0.04 3.23 3.03 1u86A2 TRP 12 HB3 -0.11 -0.22 0.14 -0.04 3.23 3.00 1u86A2 TRP 12 HD1 -0.13 -0.22 -0.00 -0.04 7.22 6.82 1u86A2 TRP 12 HE1 -0.10 0.06 0.00 -0.04 10.20 10.13 1u86A2 TRP 12 HE3 -0.20 -0.07 -0.05 -0.04 7.59 7.23 1u86A2 TRP 12 HZ2 -0.05 0.08 -0.07 -0.04 7.44 7.36 1u86A2 TRP 12 HZ3 -0.05 0.00 -0.01 -0.04 7.13 7.04 1u86A2 TRP 12 HH2 -0.03 0.02 -0.09 -0.04 7.19 7.05 1u86A2 PRO 13 HA -0.02 0.13 0.33 -0.51 4.44 4.37 1u86A2 PRO 13 HB2 -0.10 0.05 -0.05 -0.04 2.28 2.14 1u86A2 PRO 13 HB3 -0.11 0.06 0.10 -0.04 2.02 2.02 1u86A2 PRO 13 HG2 -0.37 -0.03 0.12 -0.04 2.03 1.70 1u86A2 PRO 13 HG3 -0.31 0.07 0.11 -0.04 2.03 1.86 1u86A2 PRO 13 HD2 -1.03 0.02 0.30 -0.04 3.68 2.93 1u86A2 PRO 13 HD3 -0.34 0.38 0.30 -0.04 3.65 3.95 1u86A2 ASP 14 H -0.00 0.05 -0.15 -0.55 8.40 7.76 1u86A2 ASP 14 HA 0.08 0.16 0.51 -0.75 4.63 4.63 1u86A2 ASP 14 HB2 0.10 0.02 0.04 -0.04 2.71 2.83 1u86A2 ASP 14 HB3 0.29 -0.07 0.06 -0.04 2.70 2.93 1u86A2 CYS 15 H 0.42 -0.13 -0.32 -0.55 8.50 7.93 1u86A2 CYS 15 HA 0.21 0.14 0.47 -0.75 4.58 4.64 1u86A2 CYS 15 HB2 0.32 0.05 0.02 -0.04 2.97 3.32 1u86A2 CYS 15 HB3 0.40 -0.12 0.13 -0.04 2.97 3.33 1u86A2 ASP 16 H 0.27 0.16 0.09 -0.55 8.40 8.38 1u86A2 ASP 16 HA 0.15 0.17 0.35 -0.75 4.63 4.55 1u86A2 ASP 16 HB2 0.10 0.06 -0.51 -0.04 2.71 2.32 1u86A2 ASP 16 HB3 0.08 -0.01 0.27 -0.04 2.70 3.00 1u86A2 ARG 17 H 0.25 -0.07 0.06 -0.55 8.46 8.15 1u86A2 ARG 17 HA 0.04 0.25 0.66 -0.75 4.34 4.53 1u86A2 ARG 17 HB2 0.29 -0.08 0.05 -0.04 1.90 2.12 1u86A2 ARG 17 HB3 0.12 -0.03 -0.02 -0.04 1.80 1.83 1u86A2 ARG 17 HG2 -0.05 -0.03 -0.03 -0.04 1.67 1.53 1u86A2 ARG 17 HG3 -0.14 0.02 0.05 -0.04 1.67 1.56 1u86A2 ARG 17 HD2 0.08 0.18 -0.30 -0.04 3.22 3.14 1u86A2 ARG 17 HD3 0.22 -0.10 -0.21 -0.04 3.22 3.09 1u86A2 SER 18 H -0.16 0.26 0.16 -0.55 8.46 8.17 1u86A2 SER 18 HA 0.18 0.03 0.79 -0.75 4.49 4.73 1u86A2 SER 18 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1u86A2 SER 18 HB3 0.06 0.07 0.08 -0.04 3.93 4.09 1u86A2 PHE 19 H 0.35 0.59 -0.01 -0.55 8.34 8.72 1u86A2 PHE 19 HA -0.00 0.22 1.00 -0.75 4.62 5.08 1u86A2 PHE 19 HB2 0.16 0.24 0.04 -0.04 3.15 3.55 1u86A2 PHE 19 HB3 0.10 -0.33 0.16 -0.04 3.06 2.94 1u86A2 PHE 19 HD2 0.03 -0.03 -0.12 -0.04 7.28 7.12 1u86A2 PHE 19 HE2 -0.37 0.00 -0.12 -0.04 7.38 6.86 1u86A2 PHE 19 HZ -0.77 0.05 -0.08 -0.04 7.32 6.48 1u86A2 SER 20 H 0.13 -0.01 0.24 -0.55 8.46 8.27 1u86A2 SER 20 HA -0.54 0.22 0.89 -0.75 4.49 4.30 1u86A2 SER 20 HB2 -0.15 0.00 -0.00 -0.04 3.95 3.77 1u86A2 SER 20 HB3 -0.21 0.08 0.09 -0.04 3.93 3.84 1u86A2 ARG 21 H 0.20 -0.10 0.19 -0.55 8.46 8.20 1u86A2 ARG 21 HA 0.09 0.24 0.91 -0.75 4.34 4.83 1u86A2 ARG 21 HB2 0.20 -0.07 0.20 -0.04 1.90 2.20 1u86A2 ARG 21 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 1u86A2 ARG 21 HG2 -0.08 0.10 0.01 -0.04 1.67 1.66 1u86A2 ARG 21 HG3 -0.00 -0.05 -0.11 -0.04 1.67 1.47 1u86A2 ARG 21 HD2 -0.21 -0.00 0.04 -0.04 3.22 3.01 1u86A2 ARG 21 HD3 -0.06 0.11 0.02 -0.04 3.22 3.24 1u86A2 SER 22 H 0.34 0.32 0.19 -0.55 8.46 8.75 1u86A2 SER 22 HA 0.12 0.14 0.42 -0.75 4.49 4.42 1u86A2 SER 22 HB2 0.02 0.06 -0.02 -0.04 3.95 3.97 1u86A2 SER 22 HB3 -0.14 0.09 0.07 -0.04 3.93 3.91 1u86A2 ASP 23 H 0.09 0.09 -0.14 -0.55 8.40 7.89 1u86A2 ASP 23 HA 0.03 0.22 0.66 -0.75 4.63 4.79 1u86A2 ASP 23 HB2 0.04 0.08 0.12 -0.04 2.71 2.91 1u86A2 ASP 23 HB3 0.03 0.00 0.06 -0.04 2.70 2.76 1u86A2 HIS 24 H 0.13 0.11 -0.54 -0.55 8.41 7.56 1u86A2 HIS 24 HA -0.01 0.30 0.95 -0.75 4.63 5.11 1u86A2 HIS 24 HB2 0.12 -0.10 0.11 -0.04 3.26 3.36 1u86A2 HIS 24 HB3 0.21 0.07 0.02 -0.04 3.20 3.45 1u86A2 HIS 24 HD2 0.03 0.11 -0.10 -0.04 6.97 6.96 1u86A2 HIS 24 HE1 0.05 0.05 0.00 -0.04 7.75 7.81 1u86A2 LEU 25 H -0.16 0.46 0.10 -0.55 8.37 8.22 1u86A2 LEU 25 HA -1.25 0.08 0.34 -0.75 4.35 2.77 1u86A2 LEU 25 HB2 -1.29 0.02 0.03 -0.04 1.64 0.36 1u86A2 LEU 25 HB3 -0.21 0.11 0.14 -0.04 1.64 1.64 1u86A2 LEU 25 HG -0.13 -0.01 -0.36 -0.04 1.64 1.10 1u86A2 LEU 25 HD13 -0.00 0.02 -0.24 -0.04 0.93 0.67 1u86A2 LEU 25 HD23 0.02 0.02 -0.20 -0.04 0.89 0.69 1u86A2 ALA 26 H -0.09 0.06 -0.57 -0.55 8.40 7.24 1u86A2 ALA 26 HA -0.05 0.11 0.36 -0.75 4.34 4.02 1u86A2 ALA 26 HB3 -0.03 0.15 0.07 -0.04 1.41 1.56 1u86A2 LEU 27 H -0.05 0.13 -0.45 -0.55 8.37 7.45 1u86A2 LEU 27 HA -0.05 0.09 0.46 -0.75 4.35 4.09 1u86A2 LEU 27 HB2 -0.05 0.09 0.17 -0.04 1.64 1.81 1u86A2 LEU 27 HB3 -0.05 0.00 0.04 -0.04 1.64 1.59 1u86A2 LEU 27 HG 0.04 0.40 0.17 -0.04 1.64 2.21 1u86A2 LEU 27 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 1u86A2 LEU 27 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.76 1u86A2 HIS 28 H -0.08 0.64 -0.06 -0.55 8.41 8.36 1u86A2 HIS 28 HA -0.20 0.07 0.33 -0.75 4.63 4.07 1u86A2 HIS 28 HB2 -0.09 0.01 0.05 -0.04 3.26 3.18 1u86A2 HIS 28 HB3 -0.43 -0.01 0.11 -0.04 3.20 2.82 1u86A2 HIS 28 HD2 -0.03 0.05 -0.21 -0.04 6.97 6.73 1u86A2 HIS 28 HE1 0.04 0.04 -0.05 -0.04 7.75 7.74 1u86A2 ARG 29 H -0.06 0.38 -0.49 -0.55 8.46 7.74 1u86A2 ARG 29 HA -0.00 0.05 0.50 -0.75 4.34 4.14 1u86A2 ARG 29 HB2 0.02 0.19 0.20 -0.04 1.90 2.26 1u86A2 ARG 29 HB3 0.09 -0.04 0.04 -0.04 1.80 1.84 1u86A2 ARG 29 HG2 0.30 -0.09 0.02 -0.04 1.67 1.86 1u86A2 ARG 29 HG3 0.14 0.13 0.04 -0.04 1.67 1.94 1u86A2 ARG 29 HD2 0.15 -0.02 0.01 -0.04 3.22 3.32 1u86A2 ARG 29 HD3 0.13 0.05 -0.00 -0.04 3.22 3.35 1u86A2 LYS 30 H -0.09 0.36 -0.30 -0.55 8.42 7.84 1u86A2 LYS 30 HA -0.04 0.02 0.49 -0.75 4.32 4.03 1u86A2 LYS 30 HB2 -0.06 0.17 0.28 -0.04 1.87 2.22 1u86A2 LYS 30 HB3 -0.06 -0.02 0.03 -0.04 1.79 1.70 1u86A2 LYS 30 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1u86A2 LYS 30 HG3 -0.01 -0.07 0.09 -0.04 1.46 1.43 1u86A2 LYS 30 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 1u86A2 LYS 30 HD3 -0.02 0.26 0.08 -0.04 1.68 1.95 1u86A2 LYS 30 HE2 -0.02 -0.05 -0.10 -0.04 2.99 2.78 1u86A2 LYS 30 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1u86A2 ARG 31 H -0.22 0.49 -0.29 -0.55 8.46 7.89 1u86A2 ARG 31 HA -0.15 0.01 0.38 -0.75 4.34 3.82 1u86A2 ARG 31 HB2 -0.28 0.09 0.13 -0.04 1.90 1.79 1u86A2 ARG 31 HB3 -0.29 0.00 0.06 -0.04 1.80 1.54 1u86A2 ARG 31 HG2 -0.11 -0.04 -0.02 -0.04 1.67 1.45 1u86A2 ARG 31 HG3 -0.13 -0.04 -0.02 -0.04 1.67 1.44 1u86A2 ARG 31 HD2 -0.12 0.03 0.08 -0.04 3.22 3.16 1u86A2 ARG 31 HD3 -0.08 -0.02 0.00 -0.04 3.22 3.08 1u86A2 HIS 32 H -0.32 0.17 -0.90 -0.55 8.41 6.82 1u86A2 HIS 32 HA -0.57 0.10 0.58 -0.75 4.63 3.99 1u86A2 HIS 32 HB2 -0.86 0.35 0.24 -0.04 3.26 2.94 1u86A2 HIS 32 HB3 -2.21 -0.04 -0.03 -0.04 3.20 0.89 1u86A2 HIS 32 HD2 -0.56 -0.08 0.03 -0.04 6.97 6.32 1u86A2 HIS 32 HE1 -0.43 -0.02 -0.02 -0.04 7.75 7.24 1u86A2 MET 33 H -0.11 0.26 0.03 -0.55 8.47 8.10 1u86A2 MET 33 HA 0.15 0.09 0.44 -0.75 4.52 4.44 1u86A2 MET 33 HB2 0.07 -0.01 -0.02 -0.04 2.15 2.15 1u86A2 MET 33 HB3 0.19 -0.01 0.09 -0.04 2.03 2.25 1u86A2 MET 33 HG2 0.03 0.15 0.21 -0.04 2.63 2.98 1u86A2 MET 33 HG3 -0.00 0.08 0.18 -0.04 2.56 2.77 1u86A2 MET 33 HE3 0.05 0.02 -0.06 -0.04 2.10 2.07 1u86A2 LEU 34 H -0.07 0.32 -0.26 -0.55 8.37 7.81 1u86A2 LEU 34 HA -0.05 -0.02 0.25 -0.75 4.35 3.78 1u86A2 LEU 34 HB2 -0.01 0.17 -0.29 -0.04 1.64 1.47 1u86A2 LEU 34 HB3 -0.02 -0.07 0.17 -0.04 1.64 1.68 1u86A2 LEU 34 HG -0.10 0.17 -0.17 -0.04 1.64 1.51 1u86A2 LEU 34 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1u86A2 LEU 34 HD23 -0.06 -0.05 0.01 -0.04 0.89 0.76 1u86A2 VAL 35 H -0.02 0.10 -0.12 -0.55 8.24 7.66 1u86A2 VAL 35 HA -0.00 0.14 0.31 -0.75 4.13 3.82 1u86A2 VAL 35 HB 0.02 0.24 -0.38 -0.04 2.12 1.96 1u86A2 VAL 35 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1u86A2 VAL 35 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94