============================================================================= 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 -2.210 -6.329 -2.415 -99.200 -91.000 TRP 12 1.040 -1.228 10.786 -0.579 -99.200 -91.000 TRP6 12 1.020 -3.105 10.582 -1.988 -99.200 -91.000 PHE 19 1.000 -1.659 -0.362 4.083 -99.200 -91.000 HIS 24 0.900 -6.345 -2.933 7.420 -99.200 -91.000 HIS 28 0.900 -2.789 4.217 4.089 -99.200 -91.000 HIS 32 0.900 -3.018 8.737 1.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u86A19 GLY 1 HA2 -0.01 -0.01 0.13 -0.51 4.01 3.62 1u86A19 GLY 1 HA3 -0.01 -0.05 0.14 -0.51 4.01 3.59 1u86A19 SER 2 H -0.01 0.13 0.02 -0.55 8.46 8.06 1u86A19 SER 2 HA -0.01 0.17 0.70 -0.75 4.49 4.59 1u86A19 SER 2 HB2 -0.01 -0.01 0.25 -0.04 3.95 4.15 1u86A19 SER 2 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1u86A19 THR 3 H -0.02 0.46 -0.02 -0.55 8.28 8.15 1u86A19 THR 3 HA -0.02 0.16 0.76 -0.75 4.39 4.53 1u86A19 THR 3 HB -0.03 0.01 0.16 -0.04 4.32 4.42 1u86A19 THR 3 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.18 1u86A19 GLY 4 H -0.02 0.20 -0.58 -0.55 8.43 7.48 1u86A19 GLY 4 HA2 -0.05 0.22 0.76 -0.51 4.01 4.42 1u86A19 GLY 4 HA3 -0.03 0.03 0.23 -0.51 4.01 3.72 1u86A19 ILE 5 H -0.02 0.08 -0.17 -0.55 8.25 7.59 1u86A19 ILE 5 HA -0.00 0.10 0.58 -0.75 4.18 4.10 1u86A19 ILE 5 HB -0.01 0.00 0.13 -0.04 1.89 1.97 1u86A19 ILE 5 HG12 -0.00 -0.04 -0.00 -0.04 1.49 1.41 1u86A19 ILE 5 HG13 0.00 0.01 0.01 -0.04 1.21 1.19 1u86A19 ILE 5 HG23 0.01 0.01 -0.18 -0.04 0.93 0.72 1u86A19 ILE 5 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 1u86A19 LYS 6 H 0.01 0.24 0.16 -0.55 8.42 8.28 1u86A19 LYS 6 HA -0.02 0.21 0.73 -0.75 4.32 4.48 1u86A19 LYS 6 HB2 0.03 -0.15 -0.23 -0.04 1.87 1.48 1u86A19 LYS 6 HB3 -0.03 0.18 -0.15 -0.04 1.79 1.76 1u86A19 LYS 6 HG2 -0.04 -0.04 -1.10 -0.04 1.46 0.24 1u86A19 LYS 6 HG3 -0.08 0.08 -0.51 -0.04 1.46 0.91 1u86A19 LYS 6 HD2 -0.08 -0.06 -0.45 -0.04 1.69 1.06 1u86A19 LYS 6 HD3 -0.06 0.08 -0.26 -0.04 1.68 1.40 1u86A19 LYS 6 HE2 -0.10 0.11 -0.12 -0.04 2.99 2.84 1u86A19 LYS 6 HE3 -0.13 0.03 -0.16 -0.04 2.99 2.68 1u86A19 PRO 7 HA 0.11 0.13 0.51 -0.51 4.44 4.68 1u86A19 PRO 7 HB2 0.29 0.02 0.03 -0.04 2.28 2.58 1u86A19 PRO 7 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 1u86A19 PRO 7 HG2 -0.31 0.02 0.10 -0.04 2.03 1.81 1u86A19 PRO 7 HG3 -0.08 0.05 0.08 -0.04 2.03 2.04 1u86A19 PRO 7 HD2 -0.14 0.19 0.22 -0.04 3.68 3.90 1u86A19 PRO 7 HD3 -0.06 0.18 0.15 -0.04 3.65 3.89 1u86A19 PHE 8 H 0.19 0.31 -0.12 -0.55 8.34 8.17 1u86A19 PHE 8 HA 0.07 0.19 0.63 -0.75 4.62 4.76 1u86A19 PHE 8 HB2 0.15 0.25 -0.14 -0.04 3.15 3.36 1u86A19 PHE 8 HB3 0.11 -0.05 -0.04 -0.04 3.06 3.04 1u86A19 PHE 8 HD2 0.06 -0.12 -0.76 -0.04 7.28 6.41 1u86A19 PHE 8 HE2 0.03 -0.07 -0.10 -0.04 7.38 7.19 1u86A19 PHE 8 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1u86A19 GLN 9 H 0.19 0.42 -0.60 -0.55 8.47 7.94 1u86A19 GLN 9 HA 0.16 -0.06 0.69 -0.75 4.36 4.40 1u86A19 GLN 9 HB2 0.09 0.03 0.08 -0.04 2.15 2.31 1u86A19 GLN 9 HB3 0.11 0.04 0.06 -0.04 2.02 2.18 1u86A19 GLN 9 HG2 0.08 -0.06 -0.17 -0.04 2.40 2.21 1u86A19 GLN 9 HG3 0.12 -0.04 -0.98 -0.04 2.39 1.45 1u86A19 GLN 9 HE21 0.11 0.51 -0.03 -0.04 6.97 7.52 1u86A19 GLN 9 HE22 0.07 -0.08 -0.07 -0.04 7.69 7.57 1u86A19 CYS 10 H 0.20 0.72 0.14 -0.55 8.50 9.01 1u86A19 CYS 10 HA 0.24 0.08 0.61 -0.75 4.58 4.76 1u86A19 CYS 10 HB2 0.41 0.02 -0.02 -0.04 2.97 3.34 1u86A19 CYS 10 HB3 0.30 -0.06 0.17 -0.04 2.97 3.34 1u86A19 THR 11 H 0.19 0.21 0.15 -0.55 8.28 8.28 1u86A19 THR 11 HA 0.09 0.18 0.43 -0.75 4.39 4.34 1u86A19 THR 11 HB 0.05 -0.02 0.14 -0.04 4.32 4.46 1u86A19 THR 11 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1u86A19 TRP 12 H 0.29 0.10 -0.87 -0.55 7.97 6.95 1u86A19 TRP 12 HA -0.11 0.25 0.73 -0.75 4.62 4.73 1u86A19 TRP 12 HB2 -0.40 -0.00 0.04 -0.04 3.23 2.84 1u86A19 TRP 12 HB3 -0.22 -0.18 0.08 -0.04 3.23 2.87 1u86A19 TRP 12 HD1 -0.14 -0.14 -0.02 -0.04 7.22 6.88 1u86A19 TRP 12 HE1 -0.04 0.05 0.01 -0.04 10.20 10.18 1u86A19 TRP 12 HE3 -0.17 -0.09 -0.11 -0.04 7.59 7.17 1u86A19 TRP 12 HZ2 -0.01 0.10 -0.04 -0.04 7.44 7.45 1u86A19 TRP 12 HZ3 -0.03 -0.00 -0.05 -0.04 7.13 7.02 1u86A19 TRP 12 HH2 -0.00 0.01 -0.11 -0.04 7.19 7.05 1u86A19 PRO 13 HA -0.02 0.15 0.41 -0.51 4.44 4.47 1u86A19 PRO 13 HB2 -0.10 0.00 0.04 -0.04 2.28 2.18 1u86A19 PRO 13 HB3 -0.08 0.06 0.07 -0.04 2.02 2.03 1u86A19 PRO 13 HG2 -0.29 0.04 0.11 -0.04 2.03 1.84 1u86A19 PRO 13 HG3 -0.20 0.11 0.09 -0.04 2.03 1.99 1u86A19 PRO 13 HD2 -0.77 0.04 0.25 -0.04 3.68 3.15 1u86A19 PRO 13 HD3 -0.54 0.35 0.38 -0.04 3.65 3.79 1u86A19 ASP 14 H 0.04 0.12 -0.03 -0.55 8.40 7.98 1u86A19 ASP 14 HA 0.08 0.13 0.40 -0.75 4.63 4.48 1u86A19 ASP 14 HB2 0.10 0.01 0.07 -0.04 2.71 2.85 1u86A19 ASP 14 HB3 0.26 -0.05 0.07 -0.04 2.70 2.94 1u86A19 CYS 15 H 0.28 -0.11 -0.68 -0.55 8.50 7.44 1u86A19 CYS 15 HA 0.19 0.18 0.63 -0.75 4.58 4.83 1u86A19 CYS 15 HB2 0.36 0.03 -0.05 -0.04 2.97 3.27 1u86A19 CYS 15 HB3 0.33 -0.12 0.08 -0.04 2.97 3.21 1u86A19 ASP 16 H 0.22 0.23 0.13 -0.55 8.40 8.43 1u86A19 ASP 16 HA 0.12 0.16 0.41 -0.75 4.63 4.57 1u86A19 ASP 16 HB2 0.07 0.07 -0.21 -0.04 2.71 2.61 1u86A19 ASP 16 HB3 0.06 0.08 0.23 -0.04 2.70 3.03 1u86A19 ARG 17 H 0.21 -0.03 0.10 -0.55 8.46 8.18 1u86A19 ARG 17 HA -0.02 0.27 0.77 -0.75 4.34 4.60 1u86A19 ARG 17 HB2 0.25 -0.08 0.04 -0.04 1.90 2.07 1u86A19 ARG 17 HB3 -0.12 -0.04 0.02 -0.04 1.80 1.61 1u86A19 ARG 17 HG2 0.04 -0.03 -0.04 -0.04 1.67 1.60 1u86A19 ARG 17 HG3 -0.17 0.02 0.04 -0.04 1.67 1.52 1u86A19 ARG 17 HD2 0.05 0.20 -0.46 -0.04 3.22 2.98 1u86A19 ARG 17 HD3 0.19 -0.10 -0.28 -0.04 3.22 2.99 1u86A19 SER 18 H -0.31 0.26 0.15 -0.55 8.46 8.01 1u86A19 SER 18 HA 0.13 -0.02 0.69 -0.75 4.49 4.54 1u86A19 SER 18 HB2 -0.06 0.18 0.05 -0.04 3.95 4.09 1u86A19 SER 18 HB3 0.01 -0.09 -0.00 -0.04 3.93 3.81 1u86A19 PHE 19 H 0.33 0.79 0.10 -0.55 8.34 9.01 1u86A19 PHE 19 HA -0.00 0.24 0.99 -0.75 4.62 5.10 1u86A19 PHE 19 HB2 0.16 0.17 0.04 -0.04 3.15 3.49 1u86A19 PHE 19 HB3 0.10 -0.40 0.19 -0.04 3.06 2.92 1u86A19 PHE 19 HD2 0.03 0.01 -0.07 -0.04 7.28 7.21 1u86A19 PHE 19 HE2 -0.45 0.01 -0.10 -0.04 7.38 6.80 1u86A19 PHE 19 HZ -0.60 0.05 -0.08 -0.04 7.32 6.65 1u86A19 SER 20 H 0.16 0.06 0.23 -0.55 8.46 8.36 1u86A19 SER 20 HA -0.59 0.20 0.87 -0.75 4.49 4.22 1u86A19 SER 20 HB2 -0.14 0.00 0.07 -0.04 3.95 3.84 1u86A19 SER 20 HB3 -0.20 0.08 0.08 -0.04 3.93 3.85 1u86A19 ARG 21 H 0.26 -0.05 0.14 -0.55 8.46 8.26 1u86A19 ARG 21 HA 0.15 0.24 0.91 -0.75 4.34 4.89 1u86A19 ARG 21 HB2 0.23 -0.03 0.24 -0.04 1.90 2.30 1u86A19 ARG 21 HB3 0.05 -0.09 0.14 -0.04 1.80 1.85 1u86A19 ARG 21 HG2 -0.11 0.08 0.05 -0.04 1.67 1.65 1u86A19 ARG 21 HG3 0.01 0.12 -0.05 -0.04 1.67 1.72 1u86A19 ARG 21 HD2 0.05 0.12 -0.02 -0.04 3.22 3.33 1u86A19 ARG 21 HD3 0.22 -0.28 0.15 -0.04 3.22 3.27 1u86A19 SER 22 H 0.30 0.31 0.18 -0.55 8.46 8.69 1u86A19 SER 22 HA 0.01 0.17 0.39 -0.75 4.49 4.32 1u86A19 SER 22 HB2 -0.02 0.05 -0.03 -0.04 3.95 3.91 1u86A19 SER 22 HB3 -0.26 0.09 0.07 -0.04 3.93 3.79 1u86A19 ASP 23 H 0.07 0.03 -0.14 -0.55 8.40 7.81 1u86A19 ASP 23 HA -0.00 0.26 0.77 -0.75 4.63 4.91 1u86A19 ASP 23 HB2 0.01 0.08 0.03 -0.04 2.71 2.80 1u86A19 ASP 23 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 1u86A19 HIS 24 H 0.09 -0.03 -0.25 -0.55 8.41 7.67 1u86A19 HIS 24 HA -0.10 0.20 0.47 -0.75 4.63 4.45 1u86A19 HIS 24 HB2 0.02 -0.11 0.15 -0.04 3.26 3.28 1u86A19 HIS 24 HB3 -0.15 0.09 0.04 -0.04 3.20 3.13 1u86A19 HIS 24 HD2 -0.01 -0.00 -0.08 -0.04 6.97 6.83 1u86A19 HIS 24 HE1 0.06 0.05 0.01 -0.04 7.75 7.83 1u86A19 LEU 25 H -0.19 0.38 -0.10 -0.55 8.37 7.91 1u86A19 LEU 25 HA -0.86 0.09 0.36 -0.75 4.35 3.19 1u86A19 LEU 25 HB2 -0.55 -0.01 0.01 -0.04 1.64 1.04 1u86A19 LEU 25 HB3 -0.07 0.17 0.11 -0.04 1.64 1.81 1u86A19 LEU 25 HG -0.01 -0.01 -0.22 -0.04 1.64 1.36 1u86A19 LEU 25 HD13 0.21 0.03 -0.23 -0.04 0.93 0.90 1u86A19 LEU 25 HD23 0.09 0.01 -0.18 -0.04 0.89 0.77 1u86A19 ALA 26 H -0.10 -0.05 -0.97 -0.55 8.40 6.74 1u86A19 ALA 26 HA -0.04 0.15 0.46 -0.75 4.34 4.16 1u86A19 ALA 26 HB3 -0.04 0.04 0.10 -0.04 1.41 1.48 1u86A19 LEU 27 H -0.07 0.39 -0.14 -0.55 8.37 8.01 1u86A19 LEU 27 HA -0.07 0.10 0.51 -0.75 4.35 4.13 1u86A19 LEU 27 HB2 -0.06 -0.00 0.10 -0.04 1.64 1.63 1u86A19 LEU 27 HB3 -0.03 0.05 0.15 -0.04 1.64 1.77 1u86A19 LEU 27 HG -0.14 0.13 0.24 -0.04 1.64 1.84 1u86A19 LEU 27 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.66 1u86A19 LEU 27 HD23 0.04 -0.00 0.02 -0.04 0.89 0.91 1u86A19 HIS 28 H -0.13 0.49 -0.12 -0.55 8.41 8.10 1u86A19 HIS 28 HA -0.22 0.06 0.34 -0.75 4.63 4.05 1u86A19 HIS 28 HB2 -0.29 0.02 0.07 -0.04 3.26 3.02 1u86A19 HIS 28 HB3 -0.45 -0.05 0.10 -0.04 3.20 2.75 1u86A19 HIS 28 HD2 0.11 0.05 -0.24 -0.04 6.97 6.84 1u86A19 HIS 28 HE1 0.12 0.04 -0.05 -0.04 7.75 7.81 1u86A19 ARG 29 H -0.06 0.23 -0.70 -0.55 8.46 7.38 1u86A19 ARG 29 HA -0.01 0.05 0.53 -0.75 4.34 4.16 1u86A19 ARG 29 HB2 0.02 0.24 0.19 -0.04 1.90 2.31 1u86A19 ARG 29 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 1u86A19 ARG 29 HG2 0.28 -0.10 -0.00 -0.04 1.67 1.81 1u86A19 ARG 29 HG3 0.19 0.15 0.05 -0.04 1.67 2.02 1u86A19 ARG 29 HD2 0.16 0.01 0.00 -0.04 3.22 3.35 1u86A19 ARG 29 HD3 0.14 0.04 0.00 -0.04 3.22 3.35 1u86A19 LYS 30 H -0.13 0.30 -0.36 -0.55 8.42 7.67 1u86A19 LYS 30 HA -0.08 0.06 0.49 -0.75 4.32 4.04 1u86A19 LYS 30 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.85 1u86A19 LYS 30 HB3 -0.08 0.11 0.25 -0.04 1.79 2.03 1u86A19 LYS 30 HG2 -0.09 0.01 -0.45 -0.04 1.46 0.89 1u86A19 LYS 30 HG3 -0.06 -0.04 -0.02 -0.04 1.46 1.31 1u86A19 LYS 30 HD2 -0.09 0.01 0.21 -0.04 1.69 1.78 1u86A19 LYS 30 HD3 -0.11 0.01 0.01 -0.04 1.68 1.55 1u86A19 LYS 30 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.87 1u86A19 LYS 30 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.88 1u86A19 ARG 31 H -0.26 0.39 -0.19 -0.55 8.46 7.85 1u86A19 ARG 31 HA -0.17 0.09 0.32 -0.75 4.34 3.83 1u86A19 ARG 31 HB2 -0.22 -0.01 0.07 -0.04 1.90 1.70 1u86A19 ARG 31 HB3 -0.24 0.02 0.09 -0.04 1.80 1.63 1u86A19 ARG 31 HG2 -0.57 0.10 0.06 -0.04 1.67 1.22 1u86A19 ARG 31 HG3 -0.72 0.05 -0.39 -0.04 1.67 0.57 1u86A19 ARG 31 HD2 -0.27 -0.05 -0.03 -0.04 3.22 2.83 1u86A19 ARG 31 HD3 -0.45 -0.02 -0.09 -0.04 3.22 2.61 1u86A19 HIS 32 H -0.43 0.14 -0.81 -0.55 8.41 6.76 1u86A19 HIS 32 HA -0.61 0.05 0.38 -0.75 4.63 3.70 1u86A19 HIS 32 HB2 -0.97 0.33 0.11 -0.04 3.26 2.69 1u86A19 HIS 32 HB3 -2.84 -0.04 -0.09 -0.04 3.20 0.18 1u86A19 HIS 32 HD2 -0.53 -0.06 0.02 -0.04 6.97 6.35 1u86A19 HIS 32 HE1 -0.27 -0.02 -0.05 -0.04 7.75 7.37 1u86A19 MET 33 H -0.18 0.29 -0.15 -0.55 8.47 7.88 1u86A19 MET 33 HA 0.15 0.12 0.71 -0.75 4.52 4.75 1u86A19 MET 33 HB2 0.12 -0.04 0.12 -0.04 2.15 2.31 1u86A19 MET 33 HB3 0.15 -0.02 0.07 -0.04 2.03 2.19 1u86A19 MET 33 HG2 -0.04 0.20 0.18 -0.04 2.63 2.93 1u86A19 MET 33 HG3 0.01 -0.03 -0.16 -0.04 2.56 2.34 1u86A19 MET 33 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1u86A19 LEU 34 H -0.08 0.31 -0.28 -0.55 8.37 7.76 1u86A19 LEU 34 HA -0.01 0.14 0.71 -0.75 4.35 4.43 1u86A19 LEU 34 HB2 -0.07 0.21 0.11 -0.04 1.64 1.84 1u86A19 LEU 34 HB3 -0.05 -0.06 0.19 -0.04 1.64 1.69 1u86A19 LEU 34 HG -0.02 0.03 -0.04 -0.04 1.64 1.58 1u86A19 LEU 34 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 1u86A19 LEU 34 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 1u86A19 VAL 35 H 0.01 0.41 -0.50 -0.55 8.24 7.61 1u86A19 VAL 35 HA -0.01 0.21 0.65 -0.75 4.13 4.22 1u86A19 VAL 35 HB 0.02 -0.05 0.02 -0.04 2.12 2.06 1u86A19 VAL 35 HG13 -0.04 0.04 -0.14 -0.04 0.97 0.79 1u86A19 VAL 35 HG23 0.05 0.02 -0.10 -0.04 0.95 0.88