============================================================================= 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 -2.402 -6.139 -2.548 -99.200 -91.000 TRP 12 1.040 -1.076 10.898 -0.435 -99.200 -91.000 TRP6 12 1.020 -3.031 10.677 -1.740 -99.200 -91.000 PHE 19 1.000 -1.837 -0.225 3.919 -99.200 -91.000 HIS 24 0.900 -6.780 -3.150 7.323 -99.200 -91.000 HIS 28 0.900 -2.746 4.495 4.038 -99.200 -91.000 HIS 32 0.900 -3.056 8.861 1.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u86A10 GLY 1 HA2 -0.03 -0.11 0.23 -0.51 4.01 3.59 1u86A10 GLY 1 HA3 -0.04 0.04 0.16 -0.51 4.01 3.66 1u86A10 SER 2 H -0.02 0.12 0.06 -0.55 8.46 8.08 1u86A10 SER 2 HA -0.01 0.17 0.50 -0.75 4.49 4.39 1u86A10 SER 2 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 1u86A10 SER 2 HB3 -0.01 0.02 0.13 -0.04 3.93 4.02 1u86A10 THR 3 H -0.03 0.10 -0.68 -0.55 8.28 7.12 1u86A10 THR 3 HA -0.02 0.14 0.92 -0.75 4.39 4.68 1u86A10 THR 3 HB -0.03 0.02 0.02 -0.04 4.32 4.28 1u86A10 THR 3 HG23 -0.02 0.04 -0.00 -0.04 1.22 1.19 1u86A10 GLY 4 H -0.01 0.17 0.02 -0.55 8.43 8.06 1u86A10 GLY 4 HA2 -0.03 0.23 0.79 -0.51 4.01 4.49 1u86A10 GLY 4 HA3 -0.01 0.07 0.25 -0.51 4.01 3.80 1u86A10 ILE 5 H -0.01 0.01 -0.05 -0.55 8.25 7.65 1u86A10 ILE 5 HA 0.02 0.19 0.80 -0.75 4.18 4.44 1u86A10 ILE 5 HB 0.00 -0.04 0.15 -0.04 1.89 1.96 1u86A10 ILE 5 HG12 0.01 0.02 -0.02 -0.04 1.49 1.47 1u86A10 ILE 5 HG13 0.01 0.08 -0.16 -0.04 1.21 1.10 1u86A10 ILE 5 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 1u86A10 ILE 5 HD13 0.00 -0.03 -0.00 -0.04 0.88 0.82 1u86A10 LYS 6 H 0.04 0.29 0.09 -0.55 8.42 8.29 1u86A10 LYS 6 HA 0.01 0.21 0.79 -0.75 4.32 4.58 1u86A10 LYS 6 HB2 0.06 -0.10 -0.16 -0.04 1.87 1.63 1u86A10 LYS 6 HB3 0.05 0.23 -0.09 -0.04 1.79 1.93 1u86A10 LYS 6 HG2 -0.02 -0.02 -0.77 -0.04 1.46 0.62 1u86A10 LYS 6 HG3 -0.04 -0.00 -0.55 -0.04 1.46 0.83 1u86A10 LYS 6 HD2 -0.06 0.00 -0.13 -0.04 1.69 1.47 1u86A10 LYS 6 HD3 -0.04 0.09 -0.18 -0.04 1.68 1.52 1u86A10 LYS 6 HE2 -0.06 0.09 -0.20 -0.04 2.99 2.78 1u86A10 LYS 6 HE3 -0.06 -0.17 -0.38 -0.04 2.99 2.33 1u86A10 PRO 7 HA 0.13 0.13 0.49 -0.51 4.44 4.68 1u86A10 PRO 7 HB2 0.33 0.03 0.02 -0.04 2.28 2.61 1u86A10 PRO 7 HB3 0.10 0.04 0.09 -0.04 2.02 2.22 1u86A10 PRO 7 HG2 -0.24 0.03 0.11 -0.04 2.03 1.89 1u86A10 PRO 7 HG3 -0.06 0.05 0.09 -0.04 2.03 2.07 1u86A10 PRO 7 HD2 -0.07 0.19 0.23 -0.04 3.68 3.99 1u86A10 PRO 7 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 1u86A10 PHE 8 H 0.26 0.29 -0.13 -0.55 8.34 8.20 1u86A10 PHE 8 HA 0.07 0.21 0.68 -0.75 4.62 4.83 1u86A10 PHE 8 HB2 0.14 0.24 -0.26 -0.04 3.15 3.22 1u86A10 PHE 8 HB3 0.09 -0.07 -0.06 -0.04 3.06 2.98 1u86A10 PHE 8 HD2 0.05 -0.14 -0.80 -0.04 7.28 6.35 1u86A10 PHE 8 HE2 0.03 -0.09 -0.08 -0.04 7.38 7.19 1u86A10 PHE 8 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1u86A10 GLN 9 H 0.19 0.38 -0.63 -0.55 8.47 7.86 1u86A10 GLN 9 HA 0.20 -0.07 0.72 -0.75 4.36 4.46 1u86A10 GLN 9 HB2 0.10 -0.01 0.13 -0.04 2.15 2.33 1u86A10 GLN 9 HB3 0.12 0.08 0.06 -0.04 2.02 2.23 1u86A10 GLN 9 HG2 0.09 -0.07 -0.16 -0.04 2.40 2.21 1u86A10 GLN 9 HG3 0.13 0.00 -0.85 -0.04 2.39 1.63 1u86A10 GLN 9 HE21 0.12 0.35 0.04 -0.04 6.97 7.44 1u86A10 GLN 9 HE22 0.08 -0.04 -0.06 -0.04 7.69 7.63 1u86A10 CYS 10 H 0.22 0.71 -0.01 -0.55 8.50 8.88 1u86A10 CYS 10 HA 0.22 0.08 0.62 -0.75 4.58 4.75 1u86A10 CYS 10 HB2 0.37 0.05 0.01 -0.04 2.97 3.35 1u86A10 CYS 10 HB3 0.31 -0.12 0.21 -0.04 2.97 3.32 1u86A10 THR 11 H 0.19 0.19 0.15 -0.55 8.28 8.26 1u86A10 THR 11 HA 0.10 0.23 0.58 -0.75 4.39 4.55 1u86A10 THR 11 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 1u86A10 THR 11 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 1u86A10 TRP 12 H 0.33 -0.02 -0.64 -0.55 7.97 7.09 1u86A10 TRP 12 HA -0.10 0.21 0.56 -0.75 4.62 4.53 1u86A10 TRP 12 HB2 -0.26 -0.01 0.08 -0.04 3.23 2.99 1u86A10 TRP 12 HB3 -0.12 -0.19 0.08 -0.04 3.23 2.96 1u86A10 TRP 12 HD1 -0.14 -0.14 -0.02 -0.04 7.22 6.88 1u86A10 TRP 12 HE1 -0.09 0.04 0.01 -0.04 10.20 10.11 1u86A10 TRP 12 HE3 -0.19 -0.09 -0.06 -0.04 7.59 7.22 1u86A10 TRP 12 HZ2 -0.05 0.08 -0.07 -0.04 7.44 7.37 1u86A10 TRP 12 HZ3 -0.05 0.01 -0.02 -0.04 7.13 7.03 1u86A10 TRP 12 HH2 -0.02 0.03 -0.12 -0.04 7.19 7.03 1u86A10 PRO 13 HA -0.03 0.14 0.35 -0.51 4.44 4.39 1u86A10 PRO 13 HB2 -0.11 -0.05 0.08 -0.04 2.28 2.16 1u86A10 PRO 13 HB3 -0.09 0.06 0.06 -0.04 2.02 2.01 1u86A10 PRO 13 HG2 -0.35 0.03 0.11 -0.04 2.03 1.78 1u86A10 PRO 13 HG3 -0.24 0.10 0.11 -0.04 2.03 1.97 1u86A10 PRO 13 HD2 -1.01 0.05 0.23 -0.04 3.68 2.91 1u86A10 PRO 13 HD3 -0.59 0.27 0.31 -0.04 3.65 3.60 1u86A10 ASP 14 H 0.07 0.10 -0.04 -0.55 8.40 7.98 1u86A10 ASP 14 HA 0.07 0.19 0.57 -0.75 4.63 4.71 1u86A10 ASP 14 HB2 0.09 0.04 0.09 -0.04 2.71 2.88 1u86A10 ASP 14 HB3 0.09 -0.04 0.06 -0.04 2.70 2.77 1u86A10 CYS 15 H 0.29 -0.11 -0.57 -0.55 8.50 7.55 1u86A10 CYS 15 HA 0.19 0.18 0.61 -0.75 4.58 4.80 1u86A10 CYS 15 HB2 0.31 0.02 -0.03 -0.04 2.97 3.23 1u86A10 CYS 15 HB3 0.38 -0.17 0.09 -0.04 2.97 3.23 1u86A10 ASP 16 H 0.26 0.00 0.06 -0.55 8.40 8.18 1u86A10 ASP 16 HA 0.16 0.23 0.44 -0.75 4.63 4.70 1u86A10 ASP 16 HB2 0.09 0.06 -0.25 -0.04 2.71 2.57 1u86A10 ASP 16 HB3 0.08 0.07 0.24 -0.04 2.70 3.05 1u86A10 ARG 17 H 0.24 -0.08 0.12 -0.55 8.46 8.18 1u86A10 ARG 17 HA 0.03 0.29 0.74 -0.75 4.34 4.65 1u86A10 ARG 17 HB2 0.25 -0.10 0.06 -0.04 1.90 2.08 1u86A10 ARG 17 HB3 0.05 -0.03 0.04 -0.04 1.80 1.81 1u86A10 ARG 17 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1u86A10 ARG 17 HG3 -0.16 0.02 0.05 -0.04 1.67 1.54 1u86A10 ARG 17 HD2 0.10 0.11 -0.59 -0.04 3.22 2.80 1u86A10 ARG 17 HD3 0.18 -0.06 -0.18 -0.04 3.22 3.12 1u86A10 SER 18 H -0.20 0.25 0.14 -0.55 8.46 8.10 1u86A10 SER 18 HA 0.17 -0.01 0.72 -0.75 4.49 4.61 1u86A10 SER 18 HB2 -0.01 -0.03 -0.17 -0.04 3.95 3.70 1u86A10 SER 18 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 1u86A10 PHE 19 H 0.36 0.67 0.03 -0.55 8.34 8.84 1u86A10 PHE 19 HA 0.00 0.22 0.95 -0.75 4.62 5.04 1u86A10 PHE 19 HB2 0.17 0.19 0.04 -0.04 3.15 3.51 1u86A10 PHE 19 HB3 0.11 -0.30 0.17 -0.04 3.06 2.99 1u86A10 PHE 19 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.13 1u86A10 PHE 19 HE2 -0.38 -0.00 -0.11 -0.04 7.38 6.85 1u86A10 PHE 19 HZ -0.61 0.05 -0.07 -0.04 7.32 6.65 1u86A10 SER 20 H 0.14 -0.01 0.23 -0.55 8.46 8.28 1u86A10 SER 20 HA -0.47 0.20 0.89 -0.75 4.49 4.36 1u86A10 SER 20 HB2 -0.15 0.01 0.03 -0.04 3.95 3.79 1u86A10 SER 20 HB3 -0.17 0.08 0.05 -0.04 3.93 3.85 1u86A10 ARG 21 H 0.21 -0.11 0.19 -0.55 8.46 8.20 1u86A10 ARG 21 HA 0.11 0.24 0.90 -0.75 4.34 4.84 1u86A10 ARG 21 HB2 0.18 -0.10 0.15 -0.04 1.90 2.09 1u86A10 ARG 21 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 1u86A10 ARG 21 HG2 -0.03 0.12 0.00 -0.04 1.67 1.72 1u86A10 ARG 21 HG3 0.04 -0.13 -0.01 -0.04 1.67 1.53 1u86A10 ARG 21 HD2 0.03 -0.03 0.05 -0.04 3.22 3.22 1u86A10 ARG 21 HD3 -0.01 0.11 0.03 -0.04 3.22 3.30 1u86A10 SER 22 H 0.29 0.29 0.20 -0.55 8.46 8.70 1u86A10 SER 22 HA 0.10 0.16 0.46 -0.75 4.49 4.47 1u86A10 SER 22 HB2 0.03 0.06 -0.02 -0.04 3.95 3.98 1u86A10 SER 22 HB3 -0.14 0.10 0.07 -0.04 3.93 3.91 1u86A10 ASP 23 H 0.08 0.09 -0.05 -0.55 8.40 7.98 1u86A10 ASP 23 HA 0.03 0.21 0.56 -0.75 4.63 4.67 1u86A10 ASP 23 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 1u86A10 ASP 23 HB3 0.03 0.03 -0.02 -0.04 2.70 2.71 1u86A10 HIS 24 H 0.13 0.03 -0.57 -0.55 8.41 7.45 1u86A10 HIS 24 HA -0.02 0.30 0.87 -0.75 4.63 5.02 1u86A10 HIS 24 HB2 0.12 -0.11 0.07 -0.04 3.26 3.31 1u86A10 HIS 24 HB3 0.20 0.08 0.00 -0.04 3.20 3.44 1u86A10 HIS 24 HD2 0.03 0.09 -0.13 -0.04 6.97 6.91 1u86A10 HIS 24 HE1 0.05 0.05 0.00 -0.04 7.75 7.81 1u86A10 LEU 25 H -0.14 0.37 0.01 -0.55 8.37 8.07 1u86A10 LEU 25 HA -1.20 0.10 0.41 -0.75 4.35 2.90 1u86A10 LEU 25 HB2 -1.03 0.02 0.04 -0.04 1.64 0.63 1u86A10 LEU 25 HB3 -0.15 0.12 0.15 -0.04 1.64 1.72 1u86A10 LEU 25 HG -0.12 -0.03 -0.27 -0.04 1.64 1.18 1u86A10 LEU 25 HD13 0.02 0.03 -0.24 -0.04 0.93 0.70 1u86A10 LEU 25 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 1u86A10 ALA 26 H -0.10 0.08 -0.51 -0.55 8.40 7.32 1u86A10 ALA 26 HA -0.06 0.10 0.37 -0.75 4.34 3.99 1u86A10 ALA 26 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1u86A10 LEU 27 H -0.07 0.07 -0.57 -0.55 8.37 7.25 1u86A10 LEU 27 HA -0.06 0.09 0.40 -0.75 4.35 4.02 1u86A10 LEU 27 HB2 -0.08 0.10 0.21 -0.04 1.64 1.83 1u86A10 LEU 27 HB3 -0.08 0.01 0.01 -0.04 1.64 1.54 1u86A10 LEU 27 HG 0.03 0.28 0.17 -0.04 1.64 2.08 1u86A10 LEU 27 HD13 0.05 -0.02 0.05 -0.04 0.93 0.98 1u86A10 LEU 27 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1u86A10 HIS 28 H -0.12 0.58 -0.10 -0.55 8.41 8.23 1u86A10 HIS 28 HA -0.22 0.07 0.32 -0.75 4.63 4.05 1u86A10 HIS 28 HB2 -0.16 0.03 0.07 -0.04 3.26 3.16 1u86A10 HIS 28 HB3 -0.50 -0.03 0.13 -0.04 3.20 2.76 1u86A10 HIS 28 HD2 0.02 0.02 -0.19 -0.04 6.97 6.77 1u86A10 HIS 28 HE1 0.04 0.05 -0.05 -0.04 7.75 7.74 1u86A10 ARG 29 H -0.08 0.51 -0.35 -0.55 8.46 7.99 1u86A10 ARG 29 HA -0.08 0.04 0.50 -0.75 4.34 4.05 1u86A10 ARG 29 HB2 -0.01 0.17 0.16 -0.04 1.90 2.18 1u86A10 ARG 29 HB3 0.06 -0.04 0.04 -0.04 1.80 1.83 1u86A10 ARG 29 HG2 0.28 -0.09 0.00 -0.04 1.67 1.82 1u86A10 ARG 29 HG3 0.12 0.12 0.03 -0.04 1.67 1.89 1u86A10 ARG 29 HD2 0.13 0.02 -0.03 -0.04 3.22 3.30 1u86A10 ARG 29 HD3 0.11 0.04 -0.02 -0.04 3.22 3.31 1u86A10 LYS 30 H -0.12 0.40 -0.32 -0.55 8.42 7.83 1u86A10 LYS 30 HA -0.05 0.03 0.51 -0.75 4.32 4.05 1u86A10 LYS 30 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.83 1u86A10 LYS 30 HB3 -0.06 0.31 0.23 -0.04 1.79 2.22 1u86A10 LYS 30 HG2 -0.09 0.08 -0.46 -0.04 1.46 0.96 1u86A10 LYS 30 HG3 -0.05 -0.06 -0.04 -0.04 1.46 1.28 1u86A10 LYS 30 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.53 1u86A10 LYS 30 HD3 -0.08 0.11 0.23 -0.04 1.68 1.91 1u86A10 LYS 30 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.86 1u86A10 LYS 30 HE3 -0.06 0.03 -0.06 -0.04 2.99 2.85 1u86A10 ARG 31 H -0.24 0.34 -0.36 -0.55 8.46 7.65 1u86A10 ARG 31 HA -0.16 0.12 0.38 -0.75 4.34 3.93 1u86A10 ARG 31 HB2 -0.34 0.10 0.13 -0.04 1.90 1.76 1u86A10 ARG 31 HB3 -0.33 -0.03 -0.02 -0.04 1.80 1.37 1u86A10 ARG 31 HG2 -0.13 -0.02 -0.00 -0.04 1.67 1.48 1u86A10 ARG 31 HG3 -0.15 -0.07 -0.03 -0.04 1.67 1.39 1u86A10 ARG 31 HD2 -0.15 -0.02 0.03 -0.04 3.22 3.03 1u86A10 ARG 31 HD3 -0.11 0.08 0.06 -0.04 3.22 3.22 1u86A10 HIS 32 H -0.37 0.15 -0.73 -0.55 8.41 6.91 1u86A10 HIS 32 HA -0.58 0.06 0.43 -0.75 4.63 3.78 1u86A10 HIS 32 HB2 -0.86 0.29 0.20 -0.04 3.26 2.86 1u86A10 HIS 32 HB3 -2.31 -0.04 -0.05 -0.04 3.20 0.75 1u86A10 HIS 32 HD2 -0.58 -0.07 -0.01 -0.04 6.97 6.27 1u86A10 HIS 32 HE1 -0.42 -0.01 -0.04 -0.04 7.75 7.23 1u86A10 MET 33 H -0.11 0.32 -0.10 -0.55 8.47 8.02 1u86A10 MET 33 HA 0.16 0.04 0.43 -0.75 4.52 4.40 1u86A10 MET 33 HB2 0.08 -0.04 0.11 -0.04 2.15 2.27 1u86A10 MET 33 HB3 0.13 -0.03 0.11 -0.04 2.03 2.20 1u86A10 MET 33 HG2 -0.02 0.11 0.18 -0.04 2.63 2.86 1u86A10 MET 33 HG3 0.00 0.04 -0.17 -0.04 2.56 2.38 1u86A10 MET 33 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1u86A10 LEU 34 H -0.07 0.17 -0.80 -0.55 8.37 7.12 1u86A10 LEU 34 HA -0.01 0.16 0.87 -0.75 4.35 4.62 1u86A10 LEU 34 HB2 -0.04 0.16 0.07 -0.04 1.64 1.78 1u86A10 LEU 34 HB3 -0.04 -0.05 0.18 -0.04 1.64 1.68 1u86A10 LEU 34 HG -0.00 0.08 -0.02 -0.04 1.64 1.66 1u86A10 LEU 34 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.81 1u86A10 LEU 34 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1u86A10 VAL 35 H 0.00 0.16 -0.26 -0.55 8.24 7.59 1u86A10 VAL 35 HA -0.05 0.25 0.65 -0.75 4.13 4.23 1u86A10 VAL 35 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 1u86A10 VAL 35 HG13 -0.06 0.07 0.02 -0.04 0.97 0.96 1u86A10 VAL 35 HG23 0.05 0.06 0.03 -0.04 0.95 1.04