============================================================================= 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 -4.828 -5.398 -5.859 -99.200 -91.000 TRP 15 1.040 -0.422 0.896 5.644 -99.200 -91.000 TRP6 15 1.020 -0.496 -1.236 6.652 -99.200 -91.000 PHE 17 1.000 -3.583 -2.478 2.222 -99.200 -91.000 HIS 22 0.900 -8.049 -7.415 3.219 -99.200 -91.000 HIS 26 0.900 -4.178 2.340 4.202 -99.200 -91.000 HIS 30 0.900 -4.771 7.241 2.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u85A3 GLY 1 HA2 -0.00 -0.01 0.07 -0.51 4.01 3.55 1u85A3 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.66 1u85A3 SER 2 H -0.01 0.20 0.02 -0.55 8.46 8.13 1u85A3 SER 2 HA -0.01 0.10 0.61 -0.75 4.49 4.44 1u85A3 SER 2 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.98 1u85A3 SER 2 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1u85A3 THR 3 H -0.01 0.35 0.15 -0.55 8.28 8.22 1u85A3 THR 3 HA -0.02 0.12 0.89 -0.75 4.39 4.63 1u85A3 THR 3 HB -0.01 0.08 -0.21 -0.04 4.32 4.14 1u85A3 THR 3 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1u85A3 GLY 4 H -0.02 0.11 0.09 -0.55 8.43 8.06 1u85A3 GLY 4 HA2 -0.05 0.14 0.57 -0.51 4.01 4.15 1u85A3 GLY 4 HA3 -0.04 0.01 0.34 -0.51 4.01 3.80 1u85A3 ILE 5 H -0.02 0.02 0.04 -0.55 8.25 7.74 1u85A3 ILE 5 HA -0.01 0.12 0.57 -0.75 4.18 4.10 1u85A3 ILE 5 HB -0.01 -0.03 0.02 -0.04 1.89 1.83 1u85A3 ILE 5 HG12 -0.02 -0.10 0.04 -0.04 1.49 1.37 1u85A3 ILE 5 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 1u85A3 ILE 5 HG23 -0.00 0.06 -0.14 -0.04 0.93 0.81 1u85A3 ILE 5 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 1u85A3 LYS 6 H 0.02 0.14 0.10 -0.55 8.42 8.13 1u85A3 LYS 6 HA 0.02 0.20 0.68 -0.75 4.32 4.47 1u85A3 LYS 6 HB2 0.08 -0.11 -0.01 -0.04 1.87 1.79 1u85A3 LYS 6 HB3 0.17 0.25 -0.15 -0.04 1.79 2.01 1u85A3 LYS 6 HG2 0.10 -0.13 -0.39 -0.04 1.46 0.99 1u85A3 LYS 6 HG3 0.04 0.08 -0.22 -0.04 1.46 1.32 1u85A3 LYS 6 HD2 -0.01 -0.12 -0.31 -0.04 1.69 1.21 1u85A3 LYS 6 HD3 0.01 -0.05 -0.22 -0.04 1.68 1.38 1u85A3 LYS 6 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1u85A3 LYS 6 HE3 -0.01 -0.09 -0.58 -0.04 2.99 2.27 1u85A3 PRO 7 HA -0.19 0.07 0.32 -0.51 4.44 4.13 1u85A3 PRO 7 HB2 -1.02 -0.01 -0.01 -0.04 2.28 1.20 1u85A3 PRO 7 HB3 -0.27 0.02 0.11 -0.04 2.02 1.85 1u85A3 PRO 7 HG2 0.04 0.04 0.13 -0.04 2.03 2.20 1u85A3 PRO 7 HG3 -0.03 0.05 0.11 -0.04 2.03 2.11 1u85A3 PRO 7 HD2 0.08 0.09 0.18 -0.04 3.68 3.99 1u85A3 PRO 7 HD3 -0.02 0.16 0.15 -0.04 3.65 3.90 1u85A3 PHE 8 H 0.14 0.29 -0.39 -0.55 8.34 7.82 1u85A3 PHE 8 HA 0.10 0.18 0.91 -0.75 4.62 5.05 1u85A3 PHE 8 HB2 0.20 -0.01 -0.01 -0.04 3.15 3.29 1u85A3 PHE 8 HB3 0.11 -0.02 -0.02 -0.04 3.06 3.09 1u85A3 PHE 8 HD2 0.08 0.17 -0.18 -0.04 7.28 7.31 1u85A3 PHE 8 HE2 0.04 0.16 -0.09 -0.04 7.38 7.45 1u85A3 PHE 8 HZ 0.03 0.04 -0.01 -0.04 7.32 7.33 1u85A3 GLN 9 H 0.18 0.24 0.09 -0.55 8.47 8.45 1u85A3 GLN 9 HA 0.27 0.25 1.11 -0.75 4.36 5.24 1u85A3 GLN 9 HB2 0.09 -0.00 -0.02 -0.04 2.15 2.17 1u85A3 GLN 9 HB3 0.10 0.06 -0.17 -0.04 2.02 1.97 1u85A3 GLN 9 HG2 0.10 -0.04 -0.05 -0.04 2.40 2.38 1u85A3 GLN 9 HG3 0.04 0.08 -0.08 -0.04 2.39 2.39 1u85A3 GLN 9 HE21 0.11 0.05 -0.24 -0.04 6.97 6.85 1u85A3 GLN 9 HE22 0.01 0.20 -0.25 -0.04 7.69 7.61 1u85A3 CYS 10 H 0.33 0.96 0.26 -0.55 8.50 9.50 1u85A3 CYS 10 HA 0.27 0.17 0.58 -0.75 4.58 4.84 1u85A3 CYS 10 HB2 0.63 0.10 0.11 -0.04 2.97 3.77 1u85A3 CYS 10 HB3 0.46 -0.09 0.28 -0.04 2.97 3.58 1u85A3 PRO 11 HA 0.06 0.17 0.52 -0.51 4.44 4.68 1u85A3 PRO 11 HB2 0.02 0.05 0.12 -0.04 2.28 2.42 1u85A3 PRO 11 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 1u85A3 PRO 11 HG2 -0.00 0.04 -0.03 -0.04 2.03 2.00 1u85A3 PRO 11 HG3 0.05 0.07 0.08 -0.04 2.03 2.18 1u85A3 PRO 11 HD2 0.10 0.02 0.22 -0.04 3.68 3.98 1u85A3 PRO 11 HD3 0.13 0.28 0.30 -0.04 3.65 4.32 1u85A3 ASP 12 H 0.06 -0.12 -0.37 -0.55 8.40 7.42 1u85A3 ASP 12 HA -0.04 0.30 0.93 -0.75 4.63 5.07 1u85A3 ASP 12 HB2 -0.41 0.03 -0.01 -0.04 2.71 2.29 1u85A3 ASP 12 HB3 -0.39 -0.09 0.07 -0.04 2.70 2.25 1u85A3 CYS 13 H 0.25 -0.08 0.06 -0.55 8.50 8.17 1u85A3 CYS 13 HA 0.14 0.29 0.83 -0.75 4.58 5.09 1u85A3 CYS 13 HB2 0.68 -0.08 -0.07 -0.04 2.97 3.47 1u85A3 CYS 13 HB3 0.34 0.08 0.08 -0.04 2.97 3.44 1u85A3 ASP 14 H 0.15 -0.07 -0.11 -0.55 8.40 7.83 1u85A3 ASP 14 HA 0.07 0.28 0.28 -0.75 4.63 4.51 1u85A3 ASP 14 HB2 -0.00 -0.02 -0.35 -0.04 2.71 2.29 1u85A3 ASP 14 HB3 -0.08 0.10 0.21 -0.04 2.70 2.89 1u85A3 TRP 15 H 0.32 -0.17 -0.11 -0.55 7.97 7.47 1u85A3 TRP 15 HA -0.18 0.15 0.46 -0.75 4.62 4.30 1u85A3 TRP 15 HB2 -0.12 -0.15 0.12 -0.04 3.23 3.04 1u85A3 TRP 15 HB3 -0.30 0.03 -0.05 -0.04 3.23 2.88 1u85A3 TRP 15 HD1 0.09 -0.09 -0.04 -0.04 7.22 7.13 1u85A3 TRP 15 HE1 0.07 0.02 -0.01 -0.04 10.20 10.23 1u85A3 TRP 15 HE3 -0.84 0.05 0.02 -0.04 7.59 6.78 1u85A3 TRP 15 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 1u85A3 TRP 15 HZ3 -0.21 0.01 0.03 -0.04 7.13 6.93 1u85A3 TRP 15 HH2 -0.04 -0.00 0.01 -0.04 7.19 7.12 1u85A3 SER 16 H -0.20 0.20 0.25 -0.55 8.46 8.17 1u85A3 SER 16 HA 0.10 0.21 1.19 -0.75 4.49 5.23 1u85A3 SER 16 HB2 -0.07 0.02 0.12 -0.04 3.95 3.98 1u85A3 SER 16 HB3 0.00 -0.21 0.20 -0.04 3.93 3.88 1u85A3 PHE 17 H 0.34 0.89 0.34 -0.55 8.34 9.35 1u85A3 PHE 17 HA 0.16 0.18 0.95 -0.75 4.62 5.15 1u85A3 PHE 17 HB2 0.17 0.03 -0.01 -0.04 3.15 3.30 1u85A3 PHE 17 HB3 0.11 -0.14 0.04 -0.04 3.06 3.03 1u85A3 PHE 17 HD2 0.18 0.01 -0.19 -0.04 7.28 7.24 1u85A3 PHE 17 HE2 -0.12 -0.01 -0.13 -0.04 7.38 7.08 1u85A3 PHE 17 HZ -0.94 0.01 -0.08 -0.04 7.32 6.27 1u85A3 SER 18 H 0.20 0.20 0.17 -0.55 8.46 8.48 1u85A3 SER 18 HA 0.28 0.16 0.69 -0.75 4.49 4.86 1u85A3 SER 18 HB2 0.07 -0.00 0.03 -0.04 3.95 4.00 1u85A3 SER 18 HB3 0.10 0.07 0.13 -0.04 3.93 4.20 1u85A3 ARG 19 H 0.15 0.05 -0.15 -0.55 8.46 7.96 1u85A3 ARG 19 HA -0.20 0.23 0.94 -0.75 4.34 4.56 1u85A3 ARG 19 HB2 -0.24 0.03 0.09 -0.04 1.90 1.75 1u85A3 ARG 19 HB3 -0.12 -0.22 0.00 -0.04 1.80 1.42 1u85A3 ARG 19 HG2 -0.09 0.02 0.07 -0.04 1.67 1.63 1u85A3 ARG 19 HG3 -0.08 0.11 -0.16 -0.04 1.67 1.50 1u85A3 ARG 19 HD2 -0.10 0.08 -0.01 -0.04 3.22 3.15 1u85A3 ARG 19 HD3 -0.37 0.02 -0.02 -0.04 3.22 2.82 1u85A3 SER 20 H -0.83 0.30 0.12 -0.55 8.46 7.51 1u85A3 SER 20 HA -1.04 0.14 0.37 -0.75 4.49 3.20 1u85A3 SER 20 HB2 -0.28 0.07 0.02 -0.04 3.95 3.73 1u85A3 SER 20 HB3 -1.11 0.11 0.08 -0.04 3.93 2.98 1u85A3 ASP 21 H -0.22 0.12 -0.10 -0.55 8.40 7.65 1u85A3 ASP 21 HA -0.12 0.14 0.37 -0.75 4.63 4.27 1u85A3 ASP 21 HB2 -0.06 0.08 0.07 -0.04 2.71 2.76 1u85A3 ASP 21 HB3 -0.05 -0.04 0.09 -0.04 2.70 2.66 1u85A3 HIS 22 H -0.03 0.02 -0.55 -0.55 8.41 7.30 1u85A3 HIS 22 HA -0.19 0.14 0.40 -0.75 4.63 4.23 1u85A3 HIS 22 HB2 -0.03 -0.03 0.14 -0.04 3.26 3.30 1u85A3 HIS 22 HB3 0.06 0.06 -0.02 -0.04 3.20 3.26 1u85A3 HIS 22 HD2 0.17 0.04 0.01 -0.04 6.97 7.14 1u85A3 HIS 22 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1u85A3 LEU 23 H -0.29 0.43 -0.15 -0.55 8.37 7.81 1u85A3 LEU 23 HA -1.41 0.06 0.36 -0.75 4.35 2.61 1u85A3 LEU 23 HB2 0.06 0.03 -0.02 -0.04 1.64 1.67 1u85A3 LEU 23 HB3 -0.14 0.11 0.14 -0.04 1.64 1.71 1u85A3 LEU 23 HG 0.02 -0.04 -0.30 -0.04 1.64 1.28 1u85A3 LEU 23 HD13 0.39 -0.01 -0.31 -0.04 0.93 0.96 1u85A3 LEU 23 HD23 0.22 -0.01 -0.11 -0.04 0.89 0.95 1u85A3 ALA 24 H -0.22 0.58 -0.19 -0.55 8.40 8.03 1u85A3 ALA 24 HA -0.10 0.02 0.35 -0.75 4.34 3.85 1u85A3 ALA 24 HB3 -0.10 0.02 0.07 -0.04 1.41 1.36 1u85A3 LEU 25 H -0.24 0.34 -0.43 -0.55 8.37 7.49 1u85A3 LEU 25 HA -0.17 0.03 0.37 -0.75 4.35 3.83 1u85A3 LEU 25 HB2 -0.28 0.10 0.22 -0.04 1.64 1.64 1u85A3 LEU 25 HB3 -0.27 0.01 0.00 -0.04 1.64 1.34 1u85A3 LEU 25 HG -0.17 -0.01 0.07 -0.04 1.64 1.48 1u85A3 LEU 25 HD13 -0.13 0.00 0.00 -0.04 0.93 0.77 1u85A3 LEU 25 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.56 1u85A3 HIS 26 H -0.28 0.25 -0.70 -0.55 8.41 7.14 1u85A3 HIS 26 HA -0.29 0.17 0.87 -0.75 4.63 4.62 1u85A3 HIS 26 HB2 -0.40 0.02 0.02 -0.04 3.26 2.87 1u85A3 HIS 26 HB3 -0.53 0.10 0.17 -0.04 3.20 2.90 1u85A3 HIS 26 HD2 0.26 -0.01 -0.09 -0.04 6.97 7.08 1u85A3 HIS 26 HE1 -0.10 0.04 -0.01 -0.04 7.75 7.63 1u85A3 ARG 27 H -0.12 0.82 0.21 -0.55 8.46 8.82 1u85A3 ARG 27 HA -0.12 0.05 0.47 -0.75 4.34 3.98 1u85A3 ARG 27 HB2 0.01 0.05 0.03 -0.04 1.90 1.95 1u85A3 ARG 27 HB3 0.12 -0.00 0.11 -0.04 1.80 1.98 1u85A3 ARG 27 HG2 0.38 -0.09 -0.00 -0.04 1.67 1.91 1u85A3 ARG 27 HG3 0.12 0.07 -0.06 -0.04 1.67 1.76 1u85A3 ARG 27 HD2 0.28 -0.16 0.07 -0.04 3.22 3.37 1u85A3 ARG 27 HD3 0.17 0.06 -0.05 -0.04 3.22 3.36 1u85A3 LYS 28 H -0.19 0.28 -0.60 -0.55 8.42 7.36 1u85A3 LYS 28 HA -0.08 0.06 0.43 -0.75 4.32 3.97 1u85A3 LYS 28 HB2 -0.09 -0.03 0.07 -0.04 1.87 1.78 1u85A3 LYS 28 HB3 -0.11 0.19 0.10 -0.04 1.79 1.93 1u85A3 LYS 28 HG2 -0.17 0.15 -0.10 -0.04 1.46 1.30 1u85A3 LYS 28 HG3 -0.18 -0.04 -0.09 -0.04 1.46 1.11 1u85A3 LYS 28 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.50 1u85A3 LYS 28 HD3 -0.12 0.01 0.02 -0.04 1.68 1.56 1u85A3 LYS 28 HE2 -0.12 -0.03 -0.13 -0.04 2.99 2.67 1u85A3 LYS 28 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.81 1u85A3 ARG 29 H -0.32 0.37 -0.30 -0.55 8.46 7.65 1u85A3 ARG 29 HA -0.15 0.07 0.39 -0.75 4.34 3.90 1u85A3 ARG 29 HB2 -0.21 -0.01 0.12 -0.04 1.90 1.76 1u85A3 ARG 29 HB3 -0.31 0.05 0.13 -0.04 1.80 1.63 1u85A3 ARG 29 HG2 -0.82 0.19 0.09 -0.04 1.67 1.09 1u85A3 ARG 29 HG3 -0.89 0.02 -0.37 -0.04 1.67 0.39 1u85A3 ARG 29 HD2 -0.20 -0.01 0.01 -0.04 3.22 2.98 1u85A3 ARG 29 HD3 -0.28 -0.04 -0.04 -0.04 3.22 2.82 1u85A3 HIS 30 H -0.25 0.17 -0.71 -0.55 8.41 7.07 1u85A3 HIS 30 HA -0.05 0.13 0.63 -0.75 4.63 4.59 1u85A3 HIS 30 HB2 -0.05 0.16 0.13 -0.04 3.26 3.46 1u85A3 HIS 30 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.22 1u85A3 HIS 30 HD2 -0.03 -0.06 0.01 -0.04 6.97 6.85 1u85A3 HIS 30 HE1 0.03 0.03 -0.07 -0.04 7.75 7.70 1u85A3 MET 31 H -0.03 0.16 -0.40 -0.55 8.47 7.65 1u85A3 MET 31 HA 0.02 0.11 0.63 -0.75 4.52 4.52 1u85A3 MET 31 HB2 -0.03 0.10 0.20 -0.04 2.15 2.38 1u85A3 MET 31 HB3 -0.01 -0.06 -0.03 -0.04 2.03 1.89 1u85A3 MET 31 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 1u85A3 MET 31 HG3 0.00 0.16 -0.07 -0.04 2.56 2.60 1u85A3 MET 31 HE3 -0.04 -0.03 -0.13 -0.04 2.10 1.86 1u85A3 LEU 32 H -0.04 0.26 -0.12 -0.55 8.37 7.93 1u85A3 LEU 32 HA -0.03 0.01 0.28 -0.75 4.35 3.86 1u85A3 LEU 32 HB2 -0.00 0.20 -0.12 -0.04 1.64 1.67 1u85A3 LEU 32 HB3 -0.01 -0.07 0.17 -0.04 1.64 1.69 1u85A3 LEU 32 HG -0.01 0.16 -0.06 -0.04 1.64 1.69 1u85A3 LEU 32 HD13 0.02 0.02 -0.20 -0.04 0.93 0.72 1u85A3 LEU 32 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 1u85A3 VAL 33 H -0.04 0.21 -0.12 -0.55 8.24 7.74 1u85A3 VAL 33 HA -0.02 0.26 0.66 -0.75 4.13 4.27 1u85A3 VAL 33 HB -0.02 -0.02 0.01 -0.04 2.12 2.05 1u85A3 VAL 33 HG13 -0.01 0.06 -0.23 -0.04 0.97 0.75 1u85A3 VAL 33 HG23 -0.03 -0.02 -0.06 -0.04 0.95 0.80