============================================================================= 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 -4.879 -5.529 -5.878 -99.200 -91.000 TRP 15 1.040 -0.192 0.827 5.442 -99.200 -91.000 TRP6 15 1.020 -0.330 -1.321 6.403 -99.200 -91.000 PHE 17 1.000 -3.392 -2.541 2.300 -99.200 -91.000 HIS 22 0.900 -7.760 -7.397 3.161 -99.200 -91.000 HIS 26 0.900 -4.092 2.135 4.247 -99.200 -91.000 HIS 30 0.900 -4.886 6.954 2.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u85A17 GLY 1 HA2 -0.02 -0.01 0.16 -0.51 4.01 3.62 1u85A17 GLY 1 HA3 -0.02 -0.08 0.18 -0.51 4.01 3.57 1u85A17 SER 2 H -0.03 0.09 0.04 -0.55 8.46 8.02 1u85A17 SER 2 HA -0.02 0.27 0.88 -0.75 4.49 4.86 1u85A17 SER 2 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.99 1u85A17 SER 2 HB3 -0.02 0.03 0.14 -0.04 3.93 4.03 1u85A17 THR 3 H -0.04 0.09 -0.13 -0.55 8.28 7.66 1u85A17 THR 3 HA -0.06 0.15 0.55 -0.75 4.39 4.28 1u85A17 THR 3 HB -0.06 -0.01 0.07 -0.04 4.32 4.28 1u85A17 THR 3 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.00 1u85A17 GLY 4 H -0.08 0.14 0.00 -0.55 8.43 7.95 1u85A17 GLY 4 HA2 -0.03 0.27 0.87 -0.51 4.01 4.60 1u85A17 GLY 4 HA3 -0.05 0.00 0.32 -0.51 4.01 3.78 1u85A17 ILE 5 H -0.03 0.19 -0.26 -0.55 8.25 7.59 1u85A17 ILE 5 HA -0.02 -0.00 0.41 -0.75 4.18 3.81 1u85A17 ILE 5 HB -0.02 0.01 0.02 -0.04 1.89 1.86 1u85A17 ILE 5 HG12 -0.03 -0.06 -0.09 -0.04 1.49 1.28 1u85A17 ILE 5 HG13 -0.01 0.03 -0.06 -0.04 1.21 1.13 1u85A17 ILE 5 HG23 -0.01 0.05 -0.22 -0.04 0.93 0.72 1u85A17 ILE 5 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.71 1u85A17 LYS 6 H 0.02 0.07 0.16 -0.55 8.42 8.12 1u85A17 LYS 6 HA 0.01 0.21 0.72 -0.75 4.32 4.51 1u85A17 LYS 6 HB2 0.09 -0.13 -0.05 -0.04 1.87 1.74 1u85A17 LYS 6 HB3 0.16 0.16 -0.25 -0.04 1.79 1.81 1u85A17 LYS 6 HG2 0.10 -0.16 -0.27 -0.04 1.46 1.09 1u85A17 LYS 6 HG3 0.04 0.10 -0.16 -0.04 1.46 1.40 1u85A17 LYS 6 HD2 -0.01 0.40 -0.13 -0.04 1.69 1.92 1u85A17 LYS 6 HD3 0.01 -0.04 -0.41 -0.04 1.68 1.20 1u85A17 LYS 6 HE2 0.03 -0.11 -0.04 -0.04 2.99 2.83 1u85A17 LYS 6 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.89 1u85A17 PRO 7 HA -0.19 0.08 0.32 -0.51 4.44 4.13 1u85A17 PRO 7 HB2 -1.04 -0.00 -0.01 -0.04 2.28 1.19 1u85A17 PRO 7 HB3 -0.28 0.03 0.11 -0.04 2.02 1.84 1u85A17 PRO 7 HG2 -0.05 0.04 0.13 -0.04 2.03 2.11 1u85A17 PRO 7 HG3 -0.07 0.04 0.11 -0.04 2.03 2.08 1u85A17 PRO 7 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 1u85A17 PRO 7 HD3 -0.03 0.17 0.15 -0.04 3.65 3.89 1u85A17 PHE 8 H 0.10 0.25 -0.42 -0.55 8.34 7.72 1u85A17 PHE 8 HA 0.10 0.18 0.93 -0.75 4.62 5.08 1u85A17 PHE 8 HB2 0.20 0.03 -0.02 -0.04 3.15 3.32 1u85A17 PHE 8 HB3 0.13 -0.02 -0.02 -0.04 3.06 3.10 1u85A17 PHE 8 HD2 0.08 0.15 -0.18 -0.04 7.28 7.28 1u85A17 PHE 8 HE2 0.03 0.17 -0.04 -0.04 7.38 7.50 1u85A17 PHE 8 HZ 0.02 0.03 -0.00 -0.04 7.32 7.33 1u85A17 GLN 9 H 0.21 0.25 0.13 -0.55 8.47 8.51 1u85A17 GLN 9 HA 0.26 0.19 1.04 -0.75 4.36 5.10 1u85A17 GLN 9 HB2 0.09 0.02 -0.03 -0.04 2.15 2.20 1u85A17 GLN 9 HB3 0.09 0.02 -0.07 -0.04 2.02 2.01 1u85A17 GLN 9 HG2 0.08 -0.03 -0.23 -0.04 2.40 2.18 1u85A17 GLN 9 HG3 0.14 -0.03 -0.88 -0.04 2.39 1.57 1u85A17 GLN 9 HE21 0.11 0.38 -0.06 -0.04 6.97 7.37 1u85A17 GLN 9 HE22 0.04 -0.04 -0.10 -0.04 7.69 7.55 1u85A17 CYS 10 H 0.31 0.88 0.22 -0.55 8.50 9.36 1u85A17 CYS 10 HA 0.27 0.23 0.75 -0.75 4.58 5.08 1u85A17 CYS 10 HB2 0.65 0.12 0.03 -0.04 2.97 3.73 1u85A17 CYS 10 HB3 0.51 -0.07 0.23 -0.04 2.97 3.60 1u85A17 PRO 11 HA 0.06 0.16 0.50 -0.51 4.44 4.64 1u85A17 PRO 11 HB2 0.02 0.05 0.13 -0.04 2.28 2.45 1u85A17 PRO 11 HB3 0.05 0.05 0.07 -0.04 2.02 2.15 1u85A17 PRO 11 HG2 0.02 0.05 -0.02 -0.04 2.03 2.03 1u85A17 PRO 11 HG3 0.06 0.07 0.07 -0.04 2.03 2.19 1u85A17 PRO 11 HD2 0.10 0.04 0.20 -0.04 3.68 3.98 1u85A17 PRO 11 HD3 0.13 0.36 0.32 -0.04 3.65 4.42 1u85A17 ASP 12 H 0.07 -0.12 -0.53 -0.55 8.40 7.28 1u85A17 ASP 12 HA -0.05 0.29 0.90 -0.75 4.63 5.02 1u85A17 ASP 12 HB2 -0.45 0.03 0.00 -0.04 2.71 2.24 1u85A17 ASP 12 HB3 -0.43 -0.08 0.06 -0.04 2.70 2.20 1u85A17 CYS 13 H 0.25 -0.05 0.04 -0.55 8.50 8.19 1u85A17 CYS 13 HA 0.15 0.29 0.81 -0.75 4.58 5.07 1u85A17 CYS 13 HB2 0.82 -0.07 -0.05 -0.04 2.97 3.63 1u85A17 CYS 13 HB3 0.38 0.07 0.10 -0.04 2.97 3.48 1u85A17 ASP 14 H 0.15 0.03 -0.12 -0.55 8.40 7.92 1u85A17 ASP 14 HA 0.06 0.18 0.32 -0.75 4.63 4.44 1u85A17 ASP 14 HB2 -0.00 -0.01 -0.38 -0.04 2.71 2.27 1u85A17 ASP 14 HB3 -0.08 0.09 0.23 -0.04 2.70 2.90 1u85A17 TRP 15 H 0.34 -0.12 -0.05 -0.55 7.97 7.58 1u85A17 TRP 15 HA -0.17 0.18 0.54 -0.75 4.62 4.41 1u85A17 TRP 15 HB2 -0.01 -0.13 0.08 -0.04 3.23 3.13 1u85A17 TRP 15 HB3 -0.29 0.03 -0.08 -0.04 3.23 2.85 1u85A17 TRP 15 HD1 0.09 -0.09 -0.06 -0.04 7.22 7.12 1u85A17 TRP 15 HE1 0.06 0.02 -0.01 -0.04 10.20 10.23 1u85A17 TRP 15 HE3 -0.95 0.03 0.05 -0.04 7.59 6.68 1u85A17 TRP 15 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1u85A17 TRP 15 HZ3 -0.22 0.01 0.04 -0.04 7.13 6.92 1u85A17 TRP 15 HH2 -0.03 -0.00 0.02 -0.04 7.19 7.13 1u85A17 SER 16 H -0.15 0.23 0.21 -0.55 8.46 8.19 1u85A17 SER 16 HA 0.10 0.24 1.08 -0.75 4.49 5.16 1u85A17 SER 16 HB2 -0.08 0.11 0.14 -0.04 3.95 4.08 1u85A17 SER 16 HB3 0.01 -0.33 0.25 -0.04 3.93 3.82 1u85A17 PHE 17 H 0.32 0.97 0.32 -0.55 8.34 9.39 1u85A17 PHE 17 HA 0.18 0.17 0.91 -0.75 4.62 5.12 1u85A17 PHE 17 HB2 0.18 0.02 -0.03 -0.04 3.15 3.28 1u85A17 PHE 17 HB3 0.13 -0.14 0.04 -0.04 3.06 3.05 1u85A17 PHE 17 HD2 0.18 -0.01 -0.21 -0.04 7.28 7.21 1u85A17 PHE 17 HE2 -0.19 -0.01 -0.14 -0.04 7.38 7.01 1u85A17 PHE 17 HZ -1.31 0.02 -0.07 -0.04 7.32 5.92 1u85A17 SER 18 H 0.21 0.20 0.17 -0.55 8.46 8.50 1u85A17 SER 18 HA 0.29 0.15 0.65 -0.75 4.49 4.82 1u85A17 SER 18 HB2 0.06 -0.00 0.03 -0.04 3.95 4.00 1u85A17 SER 18 HB3 0.11 0.06 0.15 -0.04 3.93 4.21 1u85A17 ARG 19 H 0.13 0.03 -0.16 -0.55 8.46 7.91 1u85A17 ARG 19 HA -0.23 0.25 0.98 -0.75 4.34 4.59 1u85A17 ARG 19 HB2 -0.38 0.05 0.10 -0.04 1.90 1.62 1u85A17 ARG 19 HB3 -0.21 -0.30 -0.02 -0.04 1.80 1.24 1u85A17 ARG 19 HG2 -0.15 -0.01 0.07 -0.04 1.67 1.55 1u85A17 ARG 19 HG3 -0.13 0.12 -0.07 -0.04 1.67 1.55 1u85A17 ARG 19 HD2 -0.15 0.09 -0.01 -0.04 3.22 3.11 1u85A17 ARG 19 HD3 -0.56 0.01 -0.01 -0.04 3.22 2.62 1u85A17 SER 20 H -0.87 0.31 0.14 -0.55 8.46 7.49 1u85A17 SER 20 HA -1.14 0.13 0.34 -0.75 4.49 3.08 1u85A17 SER 20 HB2 -0.29 0.08 0.02 -0.04 3.95 3.72 1u85A17 SER 20 HB3 -1.02 0.11 0.09 -0.04 3.93 3.07 1u85A17 ASP 21 H -0.25 0.08 -0.19 -0.55 8.40 7.50 1u85A17 ASP 21 HA -0.11 0.16 0.40 -0.75 4.63 4.32 1u85A17 ASP 21 HB2 -0.06 0.09 0.06 -0.04 2.71 2.75 1u85A17 ASP 21 HB3 -0.07 -0.05 0.08 -0.04 2.70 2.62 1u85A17 HIS 22 H -0.06 0.05 -0.44 -0.55 8.41 7.42 1u85A17 HIS 22 HA -0.23 0.14 0.41 -0.75 4.63 4.20 1u85A17 HIS 22 HB2 -0.04 -0.02 0.15 -0.04 3.26 3.31 1u85A17 HIS 22 HB3 -0.11 0.06 -0.03 -0.04 3.20 3.07 1u85A17 HIS 22 HD2 0.19 0.03 0.03 -0.04 6.97 7.16 1u85A17 HIS 22 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.71 1u85A17 LEU 23 H -0.23 0.47 -0.15 -0.55 8.37 7.91 1u85A17 LEU 23 HA -0.96 0.05 0.33 -0.75 4.35 3.02 1u85A17 LEU 23 HB2 0.18 0.00 -0.06 -0.04 1.64 1.72 1u85A17 LEU 23 HB3 -0.05 0.10 0.08 -0.04 1.64 1.72 1u85A17 LEU 23 HG 0.08 0.00 -0.32 -0.04 1.64 1.36 1u85A17 LEU 23 HD13 0.44 0.02 -0.46 -0.04 0.93 0.88 1u85A17 LEU 23 HD23 0.25 -0.01 -0.08 -0.04 0.89 1.01 1u85A17 ALA 24 H -0.18 0.48 -0.24 -0.55 8.40 7.92 1u85A17 ALA 24 HA -0.08 0.05 0.31 -0.75 4.34 3.86 1u85A17 ALA 24 HB3 -0.09 0.08 0.07 -0.04 1.41 1.43 1u85A17 LEU 25 H -0.22 0.31 -0.46 -0.55 8.37 7.46 1u85A17 LEU 25 HA -0.16 0.04 0.41 -0.75 4.35 3.88 1u85A17 LEU 25 HB2 -0.25 0.10 0.22 -0.04 1.64 1.67 1u85A17 LEU 25 HB3 -0.26 -0.01 -0.04 -0.04 1.64 1.29 1u85A17 LEU 25 HG -0.13 -0.02 0.04 -0.04 1.64 1.49 1u85A17 LEU 25 HD13 -0.16 -0.00 -0.04 -0.04 0.93 0.69 1u85A17 LEU 25 HD23 -0.15 -0.01 0.03 -0.04 0.89 0.72 1u85A17 HIS 26 H -0.33 0.35 -0.37 -0.55 8.41 7.51 1u85A17 HIS 26 HA -0.34 0.11 0.66 -0.75 4.63 4.31 1u85A17 HIS 26 HB2 -0.58 -0.00 0.05 -0.04 3.26 2.69 1u85A17 HIS 26 HB3 -0.66 0.07 0.11 -0.04 3.20 2.69 1u85A17 HIS 26 HD2 0.24 -0.00 -0.16 -0.04 6.97 7.01 1u85A17 HIS 26 HE1 -0.15 0.03 0.00 -0.04 7.75 7.59 1u85A17 ARG 27 H -0.18 0.58 -0.10 -0.55 8.46 8.20 1u85A17 ARG 27 HA -0.37 0.08 0.69 -0.75 4.34 3.99 1u85A17 ARG 27 HB2 -0.00 0.07 0.04 -0.04 1.90 1.96 1u85A17 ARG 27 HB3 0.11 -0.02 0.11 -0.04 1.80 1.95 1u85A17 ARG 27 HG2 0.29 -0.09 -0.15 -0.04 1.67 1.67 1u85A17 ARG 27 HG3 0.11 0.09 -0.11 -0.04 1.67 1.73 1u85A17 ARG 27 HD2 0.29 -0.16 0.03 -0.04 3.22 3.35 1u85A17 ARG 27 HD3 0.16 0.06 -0.03 -0.04 3.22 3.37 1u85A17 LYS 28 H -0.26 0.21 -0.73 -0.55 8.42 7.08 1u85A17 LYS 28 HA -0.10 0.10 0.38 -0.75 4.32 3.94 1u85A17 LYS 28 HB2 -0.18 0.04 0.08 -0.04 1.87 1.77 1u85A17 LYS 28 HB3 -0.11 -0.02 -0.01 -0.04 1.79 1.61 1u85A17 LYS 28 HG2 -0.11 -0.01 0.03 -0.04 1.46 1.33 1u85A17 LYS 28 HG3 -0.16 0.08 0.18 -0.04 1.46 1.52 1u85A17 LYS 28 HD2 -0.12 0.04 0.07 -0.04 1.69 1.65 1u85A17 LYS 28 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.52 1u85A17 LYS 28 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 1u85A17 LYS 28 HE3 -0.11 -0.05 -0.02 -0.04 2.99 2.77 1u85A17 ARG 29 H -0.33 0.24 -0.16 -0.55 8.46 7.65 1u85A17 ARG 29 HA -0.11 0.11 0.40 -0.75 4.34 3.98 1u85A17 ARG 29 HB2 -0.13 0.02 0.09 -0.04 1.90 1.84 1u85A17 ARG 29 HB3 -0.20 0.01 0.10 -0.04 1.80 1.66 1u85A17 ARG 29 HG2 -0.57 0.12 0.09 -0.04 1.67 1.26 1u85A17 ARG 29 HG3 -0.84 -0.01 -0.09 -0.04 1.67 0.68 1u85A17 ARG 29 HD2 -0.17 -0.01 0.01 -0.04 3.22 3.01 1u85A17 ARG 29 HD3 -0.31 -0.01 -0.01 -0.04 3.22 2.85 1u85A17 HIS 30 H -0.29 0.07 -0.78 -0.55 8.41 6.86 1u85A17 HIS 30 HA -0.04 0.12 0.48 -0.75 4.63 4.44 1u85A17 HIS 30 HB2 -0.06 0.15 0.07 -0.04 3.26 3.38 1u85A17 HIS 30 HB3 -0.02 -0.01 0.08 -0.04 3.20 3.20 1u85A17 HIS 30 HD2 -0.05 -0.04 -0.01 -0.04 6.97 6.82 1u85A17 HIS 30 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 1u85A17 MET 31 H -0.03 0.27 -0.54 -0.55 8.47 7.62 1u85A17 MET 31 HA 0.02 0.10 0.68 -0.75 4.52 4.56 1u85A17 MET 31 HB2 -0.04 0.17 0.18 -0.04 2.15 2.42 1u85A17 MET 31 HB3 -0.01 -0.09 0.15 -0.04 2.03 2.04 1u85A17 MET 31 HG2 0.01 -0.05 0.01 -0.04 2.63 2.56 1u85A17 MET 31 HG3 -0.00 0.24 -0.03 -0.04 2.56 2.72 1u85A17 MET 31 HE3 -0.04 -0.02 -0.20 -0.04 2.10 1.80 1u85A17 LEU 32 H -0.00 0.18 -0.65 -0.55 8.37 7.36 1u85A17 LEU 32 HA -0.01 0.07 0.49 -0.75 4.35 4.14 1u85A17 LEU 32 HB2 -0.01 0.32 0.19 -0.04 1.64 2.09 1u85A17 LEU 32 HB3 -0.01 -0.06 0.21 -0.04 1.64 1.74 1u85A17 LEU 32 HG -0.03 0.02 -0.01 -0.04 1.64 1.57 1u85A17 LEU 32 HD13 -0.05 -0.03 0.06 -0.04 0.93 0.87 1u85A17 LEU 32 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1u85A17 VAL 33 H -0.00 0.59 -0.04 -0.55 8.24 8.23 1u85A17 VAL 33 HA 0.01 0.18 0.45 -0.75 4.13 4.01 1u85A17 VAL 33 HB 0.00 -0.00 0.07 -0.04 2.12 2.14 1u85A17 VAL 33 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1u85A17 VAL 33 HG23 0.01 0.02 -0.14 -0.04 0.95 0.79