============================================================================= 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 -4.968 -5.105 -5.872 -99.200 -91.000 TRP 15 1.040 -0.201 0.782 5.405 -99.200 -91.000 TRP6 15 1.020 -0.194 -1.361 6.391 -99.200 -91.000 PHE 17 1.000 -3.386 -2.491 2.283 -99.200 -91.000 HIS 22 0.900 -7.648 -7.658 2.761 -99.200 -91.000 HIS 26 0.900 -4.139 2.316 4.181 -99.200 -91.000 HIS 30 0.900 -5.113 7.079 2.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u85A13 GLY 1 HA2 -0.02 -0.05 0.23 -0.51 4.01 3.65 1u85A13 GLY 1 HA3 -0.03 0.01 0.21 -0.51 4.01 3.70 1u85A13 SER 2 H -0.01 0.17 0.11 -0.55 8.46 8.18 1u85A13 SER 2 HA -0.01 0.13 0.41 -0.75 4.49 4.27 1u85A13 SER 2 HB2 -0.01 0.04 -0.00 -0.04 3.95 3.93 1u85A13 SER 2 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 1u85A13 THR 3 H -0.01 0.02 -0.24 -0.55 8.28 7.49 1u85A13 THR 3 HA -0.00 0.28 0.68 -0.75 4.39 4.60 1u85A13 THR 3 HB -0.00 0.01 -0.02 -0.04 4.32 4.27 1u85A13 THR 3 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1u85A13 GLY 4 H -0.02 0.20 -0.72 -0.55 8.43 7.35 1u85A13 GLY 4 HA2 -0.03 0.07 0.52 -0.51 4.01 4.06 1u85A13 GLY 4 HA3 -0.04 0.01 0.27 -0.51 4.01 3.74 1u85A13 ILE 5 H -0.02 0.36 -0.03 -0.55 8.25 8.01 1u85A13 ILE 5 HA -0.02 0.03 0.48 -0.75 4.18 3.92 1u85A13 ILE 5 HB -0.01 0.03 0.04 -0.04 1.89 1.90 1u85A13 ILE 5 HG12 -0.03 0.07 0.05 -0.04 1.49 1.55 1u85A13 ILE 5 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.11 1u85A13 ILE 5 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1u85A13 ILE 5 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 1u85A13 LYS 6 H 0.02 0.11 0.07 -0.55 8.42 8.07 1u85A13 LYS 6 HA 0.03 0.26 0.77 -0.75 4.32 4.63 1u85A13 LYS 6 HB2 0.09 -0.14 -0.24 -0.04 1.87 1.55 1u85A13 LYS 6 HB3 0.17 0.12 -0.33 -0.04 1.79 1.71 1u85A13 LYS 6 HG2 0.08 -0.08 -0.19 -0.04 1.46 1.23 1u85A13 LYS 6 HG3 0.03 0.21 -0.60 -0.04 1.46 1.06 1u85A13 LYS 6 HD2 0.04 -0.03 -0.73 -0.04 1.69 0.93 1u85A13 LYS 6 HD3 0.08 -0.23 -0.19 -0.04 1.68 1.30 1u85A13 LYS 6 HE2 -0.01 0.35 -0.16 -0.04 2.99 3.13 1u85A13 LYS 6 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1u85A13 PRO 7 HA -0.16 0.07 0.34 -0.51 4.44 4.18 1u85A13 PRO 7 HB2 -0.85 -0.01 -0.03 -0.04 2.28 1.35 1u85A13 PRO 7 HB3 -0.23 0.02 0.11 -0.04 2.02 1.89 1u85A13 PRO 7 HG2 0.08 0.05 0.12 -0.04 2.03 2.24 1u85A13 PRO 7 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 1u85A13 PRO 7 HD2 0.09 0.08 0.19 -0.04 3.68 4.00 1u85A13 PRO 7 HD3 -0.01 0.18 0.14 -0.04 3.65 3.92 1u85A13 PHE 8 H 0.17 0.29 -0.45 -0.55 8.34 7.80 1u85A13 PHE 8 HA 0.10 0.19 0.92 -0.75 4.62 5.08 1u85A13 PHE 8 HB2 0.21 0.07 0.04 -0.04 3.15 3.43 1u85A13 PHE 8 HB3 0.14 -0.04 -0.03 -0.04 3.06 3.09 1u85A13 PHE 8 HD2 0.07 0.14 -0.20 -0.04 7.28 7.25 1u85A13 PHE 8 HE2 0.03 0.14 -0.04 -0.04 7.38 7.46 1u85A13 PHE 8 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1u85A13 GLN 9 H 0.15 0.26 0.04 -0.55 8.47 8.37 1u85A13 GLN 9 HA 0.24 0.26 1.14 -0.75 4.36 5.25 1u85A13 GLN 9 HB2 0.08 0.01 0.02 -0.04 2.15 2.22 1u85A13 GLN 9 HB3 0.10 -0.01 -0.17 -0.04 2.02 1.91 1u85A13 GLN 9 HG2 0.09 -0.05 0.07 -0.04 2.40 2.47 1u85A13 GLN 9 HG3 0.04 0.06 -0.04 -0.04 2.39 2.41 1u85A13 GLN 9 HE21 0.10 0.24 -0.18 -0.04 6.97 7.09 1u85A13 GLN 9 HE22 0.02 -0.04 -0.19 -0.04 7.69 7.44 1u85A13 CYS 10 H 0.32 0.83 0.26 -0.55 8.50 9.37 1u85A13 CYS 10 HA 0.28 0.21 0.66 -0.75 4.58 4.98 1u85A13 CYS 10 HB2 0.64 0.12 0.06 -0.04 2.97 3.74 1u85A13 CYS 10 HB3 0.49 -0.19 0.25 -0.04 2.97 3.48 1u85A13 PRO 11 HA 0.07 0.15 0.46 -0.51 4.44 4.60 1u85A13 PRO 11 HB2 0.03 0.05 0.11 -0.04 2.28 2.43 1u85A13 PRO 11 HB3 0.05 0.05 0.10 -0.04 2.02 2.19 1u85A13 PRO 11 HG2 0.04 0.05 -0.01 -0.04 2.03 2.06 1u85A13 PRO 11 HG3 0.06 0.06 0.08 -0.04 2.03 2.20 1u85A13 PRO 11 HD2 0.15 0.03 0.23 -0.04 3.68 4.05 1u85A13 PRO 11 HD3 0.14 0.36 0.33 -0.04 3.65 4.44 1u85A13 ASP 12 H 0.10 -0.10 -0.46 -0.55 8.40 7.39 1u85A13 ASP 12 HA -0.02 0.28 0.90 -0.75 4.63 5.03 1u85A13 ASP 12 HB2 -0.32 0.00 0.00 -0.04 2.71 2.36 1u85A13 ASP 12 HB3 -0.30 -0.04 -0.01 -0.04 2.70 2.32 1u85A13 CYS 13 H 0.26 -0.07 0.02 -0.55 8.50 8.16 1u85A13 CYS 13 HA 0.14 0.29 0.87 -0.75 4.58 5.13 1u85A13 CYS 13 HB2 0.72 -0.07 -0.06 -0.04 2.97 3.53 1u85A13 CYS 13 HB3 0.36 0.06 0.09 -0.04 2.97 3.44 1u85A13 ASP 14 H 0.16 0.08 -0.05 -0.55 8.40 8.04 1u85A13 ASP 14 HA 0.06 0.18 0.31 -0.75 4.63 4.42 1u85A13 ASP 14 HB2 -0.00 -0.03 -0.30 -0.04 2.71 2.34 1u85A13 ASP 14 HB3 -0.08 0.16 0.22 -0.04 2.70 2.96 1u85A13 TRP 15 H 0.32 -0.11 0.00 -0.55 7.97 7.64 1u85A13 TRP 15 HA -0.17 0.21 0.61 -0.75 4.62 4.51 1u85A13 TRP 15 HB2 -0.04 -0.13 0.08 -0.04 3.23 3.10 1u85A13 TRP 15 HB3 -0.31 0.03 -0.07 -0.04 3.23 2.83 1u85A13 TRP 15 HD1 0.02 -0.08 -0.08 -0.04 7.22 7.04 1u85A13 TRP 15 HE1 0.03 0.01 -0.02 -0.04 10.20 10.19 1u85A13 TRP 15 HE3 -0.86 0.01 0.05 -0.04 7.59 6.75 1u85A13 TRP 15 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 1u85A13 TRP 15 HZ3 -0.22 0.02 0.04 -0.04 7.13 6.93 1u85A13 TRP 15 HH2 -0.04 -0.01 0.01 -0.04 7.19 7.11 1u85A13 SER 16 H -0.10 0.22 0.19 -0.55 8.46 8.22 1u85A13 SER 16 HA 0.10 0.24 1.07 -0.75 4.49 5.15 1u85A13 SER 16 HB2 -0.05 0.17 0.12 -0.04 3.95 4.14 1u85A13 SER 16 HB3 0.02 -0.31 0.15 -0.04 3.93 3.75 1u85A13 PHE 17 H 0.34 0.93 0.30 -0.55 8.34 9.36 1u85A13 PHE 17 HA 0.16 0.17 0.93 -0.75 4.62 5.13 1u85A13 PHE 17 HB2 0.15 0.03 0.04 -0.04 3.15 3.33 1u85A13 PHE 17 HB3 0.11 -0.14 0.09 -0.04 3.06 3.07 1u85A13 PHE 17 HD2 0.16 0.06 -0.13 -0.04 7.28 7.32 1u85A13 PHE 17 HE2 -0.21 -0.01 -0.12 -0.04 7.38 6.99 1u85A13 PHE 17 HZ -1.27 0.02 -0.08 -0.04 7.32 5.96 1u85A13 SER 18 H 0.18 0.20 0.16 -0.55 8.46 8.45 1u85A13 SER 18 HA 0.26 0.15 0.66 -0.75 4.49 4.80 1u85A13 SER 18 HB2 0.03 -0.02 -0.00 -0.04 3.95 3.92 1u85A13 SER 18 HB3 0.09 0.07 0.13 -0.04 3.93 4.17 1u85A13 ARG 19 H 0.02 0.05 -0.09 -0.55 8.46 7.89 1u85A13 ARG 19 HA -0.28 0.24 0.96 -0.75 4.34 4.51 1u85A13 ARG 19 HB2 -0.56 0.01 0.11 -0.04 1.90 1.41 1u85A13 ARG 19 HB3 -0.26 -0.12 0.02 -0.04 1.80 1.39 1u85A13 ARG 19 HG2 -0.12 0.11 0.01 -0.04 1.67 1.62 1u85A13 ARG 19 HG3 -0.20 0.02 -0.16 -0.04 1.67 1.28 1u85A13 ARG 19 HD2 -0.10 0.07 -0.00 -0.04 3.22 3.14 1u85A13 ARG 19 HD3 -0.29 0.03 -0.01 -0.04 3.22 2.91 1u85A13 SER 20 H -0.85 0.29 0.13 -0.55 8.46 7.48 1u85A13 SER 20 HA -1.20 0.14 0.34 -0.75 4.49 3.02 1u85A13 SER 20 HB2 -0.24 0.07 0.01 -0.04 3.95 3.75 1u85A13 SER 20 HB3 -0.73 0.11 0.10 -0.04 3.93 3.36 1u85A13 ASP 21 H -0.24 0.11 -0.13 -0.55 8.40 7.60 1u85A13 ASP 21 HA -0.11 0.13 0.34 -0.75 4.63 4.23 1u85A13 ASP 21 HB2 -0.05 0.08 0.07 -0.04 2.71 2.77 1u85A13 ASP 21 HB3 -0.07 -0.04 0.09 -0.04 2.70 2.64 1u85A13 HIS 22 H -0.06 0.09 -0.52 -0.55 8.41 7.37 1u85A13 HIS 22 HA -0.22 0.12 0.40 -0.75 4.63 4.18 1u85A13 HIS 22 HB2 -0.05 0.07 0.17 -0.04 3.26 3.41 1u85A13 HIS 22 HB3 -0.06 0.06 -0.00 -0.04 3.20 3.16 1u85A13 HIS 22 HD2 0.16 0.04 0.04 -0.04 6.97 7.16 1u85A13 HIS 22 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 1u85A13 LEU 23 H -0.26 0.44 -0.08 -0.55 8.37 7.92 1u85A13 LEU 23 HA -1.09 0.05 0.34 -0.75 4.35 2.89 1u85A13 LEU 23 HB2 0.16 0.04 -0.00 -0.04 1.64 1.80 1u85A13 LEU 23 HB3 -0.08 0.09 0.11 -0.04 1.64 1.72 1u85A13 LEU 23 HG 0.07 -0.03 -0.31 -0.04 1.64 1.32 1u85A13 LEU 23 HD13 0.38 0.01 -0.37 -0.04 0.93 0.91 1u85A13 LEU 23 HD23 0.27 -0.01 -0.13 -0.04 0.89 0.98 1u85A13 ALA 24 H -0.19 0.66 -0.15 -0.55 8.40 8.17 1u85A13 ALA 24 HA -0.09 0.04 0.33 -0.75 4.34 3.87 1u85A13 ALA 24 HB3 -0.09 0.06 0.03 -0.04 1.41 1.37 1u85A13 LEU 25 H -0.22 0.32 -0.47 -0.55 8.37 7.46 1u85A13 LEU 25 HA -0.16 0.04 0.41 -0.75 4.35 3.88 1u85A13 LEU 25 HB2 -0.23 0.14 0.24 -0.04 1.64 1.75 1u85A13 LEU 25 HB3 -0.23 -0.01 0.00 -0.04 1.64 1.35 1u85A13 LEU 25 HG -0.13 -0.03 0.03 -0.04 1.64 1.48 1u85A13 LEU 25 HD13 -0.14 -0.03 -0.03 -0.04 0.93 0.69 1u85A13 LEU 25 HD23 -0.14 -0.01 0.03 -0.04 0.89 0.73 1u85A13 HIS 26 H -0.32 0.28 -0.44 -0.55 8.41 7.38 1u85A13 HIS 26 HA -0.33 0.12 0.67 -0.75 4.63 4.33 1u85A13 HIS 26 HB2 -0.56 -0.01 0.03 -0.04 3.26 2.69 1u85A13 HIS 26 HB3 -0.64 0.08 0.14 -0.04 3.20 2.74 1u85A13 HIS 26 HD2 0.22 -0.01 -0.13 -0.04 6.97 7.00 1u85A13 HIS 26 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 1u85A13 ARG 27 H -0.20 0.74 0.06 -0.55 8.46 8.51 1u85A13 ARG 27 HA -0.52 0.09 0.50 -0.75 4.34 3.66 1u85A13 ARG 27 HB2 -0.01 0.04 0.02 -0.04 1.90 1.90 1u85A13 ARG 27 HB3 0.11 -0.00 0.11 -0.04 1.80 1.97 1u85A13 ARG 27 HG2 0.28 -0.09 -0.09 -0.04 1.67 1.73 1u85A13 ARG 27 HG3 0.12 0.09 -0.07 -0.04 1.67 1.76 1u85A13 ARG 27 HD2 0.30 -0.14 0.02 -0.04 3.22 3.36 1u85A13 ARG 27 HD3 0.17 0.04 -0.04 -0.04 3.22 3.35 1u85A13 LYS 28 H -0.26 0.19 -0.78 -0.55 8.42 7.02 1u85A13 LYS 28 HA -0.10 0.06 0.38 -0.75 4.32 3.90 1u85A13 LYS 28 HB2 -0.10 -0.07 0.07 -0.04 1.87 1.73 1u85A13 LYS 28 HB3 -0.13 0.21 0.12 -0.04 1.79 1.94 1u85A13 LYS 28 HG2 -0.18 0.45 0.03 -0.04 1.46 1.71 1u85A13 LYS 28 HG3 -0.17 -0.02 -0.23 -0.04 1.46 1.00 1u85A13 LYS 28 HD2 -0.10 -0.05 -0.00 -0.04 1.69 1.50 1u85A13 LYS 28 HD3 -0.11 0.02 0.02 -0.04 1.68 1.57 1u85A13 LYS 28 HE2 -0.10 -0.01 -0.22 -0.04 2.99 2.62 1u85A13 LYS 28 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1u85A13 ARG 29 H -0.37 0.31 -0.44 -0.55 8.46 7.41 1u85A13 ARG 29 HA -0.11 0.11 0.63 -0.75 4.34 4.21 1u85A13 ARG 29 HB2 -0.14 -0.02 0.19 -0.04 1.90 1.89 1u85A13 ARG 29 HB3 -0.17 -0.01 0.05 -0.04 1.80 1.63 1u85A13 ARG 29 HG2 -0.38 0.03 0.08 -0.04 1.67 1.36 1u85A13 ARG 29 HG3 -0.80 0.10 -0.05 -0.04 1.67 0.88 1u85A13 ARG 29 HD2 -0.39 -0.01 0.00 -0.04 3.22 2.78 1u85A13 ARG 29 HD3 -0.14 -0.04 0.03 -0.04 3.22 3.02 1u85A13 HIS 30 H -0.11 0.41 -0.97 -0.55 8.41 7.20 1u85A13 HIS 30 HA -0.04 0.20 0.78 -0.75 4.63 4.81 1u85A13 HIS 30 HB2 -0.07 0.21 0.11 -0.04 3.26 3.48 1u85A13 HIS 30 HB3 -0.02 -0.03 0.15 -0.04 3.20 3.25 1u85A13 HIS 30 HD2 -0.05 -0.06 -0.02 -0.04 6.97 6.79 1u85A13 HIS 30 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.63 1u85A13 MET 31 H 0.01 0.15 -0.28 -0.55 8.47 7.80 1u85A13 MET 31 HA 0.02 0.16 0.66 -0.75 4.52 4.60 1u85A13 MET 31 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 1u85A13 MET 31 HB3 -0.00 -0.04 0.04 -0.04 2.03 1.99 1u85A13 MET 31 HG2 -0.02 0.06 -0.01 -0.04 2.63 2.62 1u85A13 MET 31 HG3 -0.03 0.02 0.08 -0.04 2.56 2.59 1u85A13 MET 31 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.02 1u85A13 LEU 32 H 0.02 0.09 -0.16 -0.55 8.37 7.77 1u85A13 LEU 32 HA 0.01 0.09 0.63 -0.75 4.35 4.32 1u85A13 LEU 32 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 1u85A13 LEU 32 HB3 0.01 0.03 0.09 -0.04 1.64 1.74 1u85A13 LEU 32 HG 0.00 0.01 0.01 -0.04 1.64 1.63 1u85A13 LEU 32 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 1u85A13 LEU 32 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 1u85A13 VAL 33 H 0.01 0.32 -0.02 -0.55 8.24 8.00 1u85A13 VAL 33 HA 0.01 0.19 0.51 -0.75 4.13 4.08 1u85A13 VAL 33 HB 0.00 -0.02 0.01 -0.04 2.12 2.06 1u85A13 VAL 33 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.76 1u85A13 VAL 33 HG23 0.02 0.07 -0.15 -0.04 0.95 0.84