============================================================================= 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 -4.845 -5.346 -5.954 -99.200 -91.000 TRP 15 1.040 -0.123 0.647 5.426 -99.200 -91.000 TRP6 15 1.020 -0.078 -1.538 6.309 -99.200 -91.000 PHE 17 1.000 -3.436 -2.572 2.337 -99.200 -91.000 HIS 22 0.900 -7.477 -7.124 3.560 -99.200 -91.000 HIS 26 0.900 -4.089 2.065 4.264 -99.200 -91.000 HIS 30 0.900 -4.842 6.848 2.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u85A2 GLY 1 HA2 -0.01 -0.05 0.15 -0.51 4.01 3.59 1u85A2 GLY 1 HA3 -0.01 -0.02 0.16 -0.51 4.01 3.63 1u85A2 SER 2 H -0.01 0.08 0.10 -0.55 8.46 8.08 1u85A2 SER 2 HA -0.01 0.19 0.86 -0.75 4.49 4.78 1u85A2 SER 2 HB2 -0.02 0.07 -0.11 -0.04 3.95 3.85 1u85A2 SER 2 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 1u85A2 THR 3 H -0.01 0.14 0.13 -0.55 8.28 7.99 1u85A2 THR 3 HA -0.02 0.11 0.80 -0.75 4.39 4.54 1u85A2 THR 3 HB -0.00 0.03 -0.07 -0.04 4.32 4.23 1u85A2 THR 3 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1u85A2 GLY 4 H -0.03 0.10 0.14 -0.55 8.43 8.10 1u85A2 GLY 4 HA2 -0.06 0.17 0.74 -0.51 4.01 4.36 1u85A2 GLY 4 HA3 -0.05 0.02 0.31 -0.51 4.01 3.77 1u85A2 ILE 5 H -0.03 0.00 0.10 -0.55 8.25 7.78 1u85A2 ILE 5 HA -0.02 0.15 0.63 -0.75 4.18 4.18 1u85A2 ILE 5 HB -0.02 -0.03 0.04 -0.04 1.89 1.84 1u85A2 ILE 5 HG12 -0.03 -0.10 0.02 -0.04 1.49 1.34 1u85A2 ILE 5 HG13 -0.02 0.02 -0.01 -0.04 1.21 1.16 1u85A2 ILE 5 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1u85A2 ILE 5 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.72 1u85A2 LYS 6 H 0.02 0.19 0.09 -0.55 8.42 8.16 1u85A2 LYS 6 HA 0.02 0.22 0.73 -0.75 4.32 4.53 1u85A2 LYS 6 HB2 0.09 -0.10 -0.19 -0.04 1.87 1.63 1u85A2 LYS 6 HB3 0.16 0.16 -0.31 -0.04 1.79 1.75 1u85A2 LYS 6 HG2 0.07 -0.03 -0.20 -0.04 1.46 1.26 1u85A2 LYS 6 HG3 0.03 0.11 -0.58 -0.04 1.46 0.97 1u85A2 LYS 6 HD2 0.03 -0.03 -0.86 -0.04 1.69 0.79 1u85A2 LYS 6 HD3 0.08 -0.20 -0.22 -0.04 1.68 1.30 1u85A2 LYS 6 HE2 0.02 -0.03 -0.14 -0.04 2.99 2.80 1u85A2 LYS 6 HE3 -0.01 0.16 -0.30 -0.04 2.99 2.79 1u85A2 PRO 7 HA -0.19 0.08 0.34 -0.51 4.44 4.16 1u85A2 PRO 7 HB2 -0.95 0.01 -0.01 -0.04 2.28 1.29 1u85A2 PRO 7 HB3 -0.26 0.03 0.11 -0.04 2.02 1.86 1u85A2 PRO 7 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 1u85A2 PRO 7 HG3 -0.06 0.04 0.10 -0.04 2.03 2.08 1u85A2 PRO 7 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 1u85A2 PRO 7 HD3 -0.03 0.16 0.12 -0.04 3.65 3.86 1u85A2 PHE 8 H 0.12 0.21 -0.60 -0.55 8.34 7.52 1u85A2 PHE 8 HA 0.10 0.19 0.92 -0.75 4.62 5.07 1u85A2 PHE 8 HB2 0.20 0.05 0.00 -0.04 3.15 3.37 1u85A2 PHE 8 HB3 0.13 -0.02 -0.04 -0.04 3.06 3.09 1u85A2 PHE 8 HD2 0.08 0.14 -0.22 -0.04 7.28 7.23 1u85A2 PHE 8 HE2 0.04 0.16 -0.04 -0.04 7.38 7.49 1u85A2 PHE 8 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 1u85A2 GLN 9 H 0.16 0.24 0.04 -0.55 8.47 8.36 1u85A2 GLN 9 HA 0.23 0.21 1.09 -0.75 4.36 5.14 1u85A2 GLN 9 HB2 0.08 -0.01 0.02 -0.04 2.15 2.20 1u85A2 GLN 9 HB3 0.10 0.02 -0.17 -0.04 2.02 1.93 1u85A2 GLN 9 HG2 0.09 0.01 0.11 -0.04 2.40 2.57 1u85A2 GLN 9 HG3 0.04 -0.00 -0.02 -0.04 2.39 2.37 1u85A2 GLN 9 HE21 0.10 0.16 -0.12 -0.04 6.97 7.08 1u85A2 GLN 9 HE22 0.03 -0.07 -0.07 -0.04 7.69 7.54 1u85A2 CYS 10 H 0.31 0.80 0.17 -0.55 8.50 9.23 1u85A2 CYS 10 HA 0.27 0.20 0.57 -0.75 4.58 4.86 1u85A2 CYS 10 HB2 0.64 0.13 0.04 -0.04 2.97 3.73 1u85A2 CYS 10 HB3 0.49 -0.08 0.21 -0.04 2.97 3.55 1u85A2 PRO 11 HA 0.05 0.17 0.53 -0.51 4.44 4.68 1u85A2 PRO 11 HB2 0.01 0.04 0.12 -0.04 2.28 2.41 1u85A2 PRO 11 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 1u85A2 PRO 11 HG2 -0.02 0.04 -0.02 -0.04 2.03 2.00 1u85A2 PRO 11 HG3 0.04 0.07 0.08 -0.04 2.03 2.19 1u85A2 PRO 11 HD2 0.07 0.03 0.20 -0.04 3.68 3.94 1u85A2 PRO 11 HD3 0.12 0.29 0.30 -0.04 3.65 4.33 1u85A2 ASP 12 H 0.02 -0.09 -0.36 -0.55 8.40 7.43 1u85A2 ASP 12 HA -0.06 0.28 0.91 -0.75 4.63 5.01 1u85A2 ASP 12 HB2 -0.64 0.01 0.02 -0.04 2.71 2.06 1u85A2 ASP 12 HB3 -0.37 -0.05 0.05 -0.04 2.70 2.28 1u85A2 CYS 13 H 0.24 -0.05 0.05 -0.55 8.50 8.19 1u85A2 CYS 13 HA 0.14 0.27 0.76 -0.75 4.58 5.00 1u85A2 CYS 13 HB2 0.71 -0.06 -0.08 -0.04 2.97 3.50 1u85A2 CYS 13 HB3 0.35 0.07 0.08 -0.04 2.97 3.43 1u85A2 ASP 14 H 0.15 -0.07 -0.20 -0.55 8.40 7.73 1u85A2 ASP 14 HA 0.07 0.28 0.32 -0.75 4.63 4.55 1u85A2 ASP 14 HB2 0.00 -0.03 -0.42 -0.04 2.71 2.22 1u85A2 ASP 14 HB3 -0.07 0.06 0.23 -0.04 2.70 2.88 1u85A2 TRP 15 H 0.34 -0.17 -0.07 -0.55 7.97 7.52 1u85A2 TRP 15 HA -0.14 0.19 0.48 -0.75 4.62 4.40 1u85A2 TRP 15 HB2 -0.01 -0.13 0.07 -0.04 3.23 3.12 1u85A2 TRP 15 HB3 -0.26 0.03 -0.06 -0.04 3.23 2.90 1u85A2 TRP 15 HD1 0.11 -0.09 -0.05 -0.04 7.22 7.15 1u85A2 TRP 15 HE1 0.06 0.02 -0.01 -0.04 10.20 10.23 1u85A2 TRP 15 HE3 -0.87 -0.00 0.08 -0.04 7.59 6.75 1u85A2 TRP 15 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 1u85A2 TRP 15 HZ3 -0.25 0.02 0.05 -0.04 7.13 6.91 1u85A2 TRP 15 HH2 -0.05 -0.01 0.02 -0.04 7.19 7.11 1u85A2 SER 16 H -0.03 0.22 0.19 -0.55 8.46 8.30 1u85A2 SER 16 HA 0.12 0.21 1.05 -0.75 4.49 5.12 1u85A2 SER 16 HB2 -0.02 0.01 -0.03 -0.04 3.95 3.87 1u85A2 SER 16 HB3 0.01 -0.14 0.14 -0.04 3.93 3.90 1u85A2 PHE 17 H 0.34 0.95 0.32 -0.55 8.34 9.39 1u85A2 PHE 17 HA 0.18 0.17 0.93 -0.75 4.62 5.14 1u85A2 PHE 17 HB2 0.17 0.05 0.01 -0.04 3.15 3.34 1u85A2 PHE 17 HB3 0.13 -0.14 0.07 -0.04 3.06 3.07 1u85A2 PHE 17 HD2 0.17 0.02 -0.16 -0.04 7.28 7.27 1u85A2 PHE 17 HE2 -0.27 -0.01 -0.12 -0.04 7.38 6.94 1u85A2 PHE 17 HZ -1.35 0.02 -0.07 -0.04 7.32 5.88 1u85A2 SER 18 H 0.21 0.20 0.17 -0.55 8.46 8.49 1u85A2 SER 18 HA 0.29 0.14 0.67 -0.75 4.49 4.84 1u85A2 SER 18 HB2 0.09 0.01 0.04 -0.04 3.95 4.05 1u85A2 SER 18 HB3 0.10 0.07 0.12 -0.04 3.93 4.18 1u85A2 ARG 19 H 0.15 0.04 -0.12 -0.55 8.46 7.98 1u85A2 ARG 19 HA -0.19 0.25 0.97 -0.75 4.34 4.61 1u85A2 ARG 19 HB2 -0.22 0.02 0.12 -0.04 1.90 1.77 1u85A2 ARG 19 HB3 -0.16 -0.17 0.01 -0.04 1.80 1.45 1u85A2 ARG 19 HG2 -0.06 0.16 -0.07 -0.04 1.67 1.66 1u85A2 ARG 19 HG3 -0.17 0.05 -0.06 -0.04 1.67 1.45 1u85A2 ARG 19 HD2 -0.08 0.01 0.04 -0.04 3.22 3.15 1u85A2 ARG 19 HD3 -0.09 0.08 -0.00 -0.04 3.22 3.17 1u85A2 SER 20 H -0.83 0.30 0.13 -0.55 8.46 7.51 1u85A2 SER 20 HA -1.08 0.14 0.33 -0.75 4.49 3.13 1u85A2 SER 20 HB2 -0.30 0.08 0.02 -0.04 3.95 3.71 1u85A2 SER 20 HB3 -1.15 0.11 0.09 -0.04 3.93 2.93 1u85A2 ASP 21 H -0.24 0.09 -0.17 -0.55 8.40 7.53 1u85A2 ASP 21 HA -0.11 0.15 0.37 -0.75 4.63 4.28 1u85A2 ASP 21 HB2 -0.07 0.08 0.06 -0.04 2.71 2.74 1u85A2 ASP 21 HB3 -0.06 -0.05 0.07 -0.04 2.70 2.61 1u85A2 HIS 22 H -0.04 0.05 -0.42 -0.55 8.41 7.46 1u85A2 HIS 22 HA -0.22 0.12 0.38 -0.75 4.63 4.15 1u85A2 HIS 22 HB2 -0.03 -0.04 0.16 -0.04 3.26 3.31 1u85A2 HIS 22 HB3 -0.07 0.05 -0.02 -0.04 3.20 3.13 1u85A2 HIS 22 HD2 -0.07 -0.07 -0.11 -0.04 6.97 6.68 1u85A2 HIS 22 HE1 0.04 0.05 0.01 -0.04 7.75 7.80 1u85A2 LEU 23 H -0.24 0.44 -0.18 -0.55 8.37 7.84 1u85A2 LEU 23 HA -1.01 0.04 0.31 -0.75 4.35 2.93 1u85A2 LEU 23 HB2 0.16 0.02 -0.04 -0.04 1.64 1.75 1u85A2 LEU 23 HB3 -0.07 0.11 0.09 -0.04 1.64 1.72 1u85A2 LEU 23 HG 0.07 0.01 -0.33 -0.04 1.64 1.35 1u85A2 LEU 23 HD13 0.42 0.02 -0.40 -0.04 0.93 0.93 1u85A2 LEU 23 HD23 0.25 -0.01 -0.16 -0.04 0.89 0.94 1u85A2 ALA 24 H -0.18 0.56 -0.20 -0.55 8.40 8.04 1u85A2 ALA 24 HA -0.08 0.05 0.30 -0.75 4.34 3.86 1u85A2 ALA 24 HB3 -0.09 0.04 0.06 -0.04 1.41 1.38 1u85A2 LEU 25 H -0.22 0.47 -0.32 -0.55 8.37 7.75 1u85A2 LEU 25 HA -0.16 0.03 0.38 -0.75 4.35 3.85 1u85A2 LEU 25 HB2 -0.26 0.10 0.21 -0.04 1.64 1.64 1u85A2 LEU 25 HB3 -0.27 -0.01 -0.02 -0.04 1.64 1.30 1u85A2 LEU 25 HG -0.14 -0.02 0.05 -0.04 1.64 1.49 1u85A2 LEU 25 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1u85A2 LEU 25 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.62 1u85A2 HIS 26 H -0.33 0.38 -0.39 -0.55 8.41 7.53 1u85A2 HIS 26 HA -0.32 0.09 0.62 -0.75 4.63 4.26 1u85A2 HIS 26 HB2 -0.56 -0.02 0.05 -0.04 3.26 2.69 1u85A2 HIS 26 HB3 -0.69 0.10 0.12 -0.04 3.20 2.69 1u85A2 HIS 26 HD2 0.25 0.01 -0.15 -0.04 6.97 7.02 1u85A2 HIS 26 HE1 -0.03 0.03 -0.00 -0.04 7.75 7.70 1u85A2 ARG 27 H -0.17 0.51 -0.17 -0.55 8.46 8.08 1u85A2 ARG 27 HA -0.26 0.07 0.63 -0.75 4.34 4.03 1u85A2 ARG 27 HB2 -0.00 0.05 0.05 -0.04 1.90 1.96 1u85A2 ARG 27 HB3 0.10 0.01 0.12 -0.04 1.80 1.98 1u85A2 ARG 27 HG2 0.36 -0.09 -0.14 -0.04 1.67 1.76 1u85A2 ARG 27 HG3 0.13 0.06 -0.13 -0.04 1.67 1.70 1u85A2 ARG 27 HD2 0.25 -0.15 0.03 -0.04 3.22 3.31 1u85A2 ARG 27 HD3 0.15 0.03 -0.04 -0.04 3.22 3.32 1u85A2 LYS 28 H -0.24 0.21 -0.67 -0.55 8.42 7.17 1u85A2 LYS 28 HA -0.09 0.10 0.40 -0.75 4.32 3.97 1u85A2 LYS 28 HB2 -0.16 0.03 0.06 -0.04 1.87 1.77 1u85A2 LYS 28 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.64 1u85A2 LYS 28 HG2 -0.11 0.11 0.02 -0.04 1.46 1.43 1u85A2 LYS 28 HG3 -0.15 0.14 0.17 -0.04 1.46 1.58 1u85A2 LYS 28 HD2 -0.10 -0.01 0.03 -0.04 1.69 1.57 1u85A2 LYS 28 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.54 1u85A2 LYS 28 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.83 1u85A2 LYS 28 HE3 -0.09 -0.04 -0.11 -0.04 2.99 2.72 1u85A2 ARG 29 H -0.32 0.24 -0.23 -0.55 8.46 7.59 1u85A2 ARG 29 HA -0.12 0.10 0.45 -0.75 4.34 4.01 1u85A2 ARG 29 HB2 -0.16 -0.01 0.13 -0.04 1.90 1.82 1u85A2 ARG 29 HB3 -0.23 0.00 0.08 -0.04 1.80 1.61 1u85A2 ARG 29 HG2 -0.61 0.13 0.05 -0.04 1.67 1.20 1u85A2 ARG 29 HG3 -0.93 0.02 -0.33 -0.04 1.67 0.40 1u85A2 ARG 29 HD2 -0.16 -0.01 0.01 -0.04 3.22 3.01 1u85A2 ARG 29 HD3 -0.26 -0.02 -0.04 -0.04 3.22 2.86 1u85A2 HIS 30 H -0.16 0.25 -1.25 -0.55 8.41 6.71 1u85A2 HIS 30 HA -0.04 0.15 0.77 -0.75 4.63 4.76 1u85A2 HIS 30 HB2 -0.06 0.13 0.12 -0.04 3.26 3.41 1u85A2 HIS 30 HB3 -0.01 -0.04 0.17 -0.04 3.20 3.28 1u85A2 HIS 30 HD2 -0.04 -0.03 -0.05 -0.04 6.97 6.80 1u85A2 HIS 30 HE1 0.01 0.02 -0.07 -0.04 7.75 7.66 1u85A2 MET 31 H -0.00 0.22 -0.46 -0.55 8.47 7.68 1u85A2 MET 31 HA 0.02 0.20 0.88 -0.75 4.52 4.86 1u85A2 MET 31 HB2 -0.01 -0.05 0.16 -0.04 2.15 2.21 1u85A2 MET 31 HB3 -0.02 0.17 0.11 -0.04 2.03 2.24 1u85A2 MET 31 HG2 -0.03 0.06 0.02 -0.04 2.63 2.65 1u85A2 MET 31 HG3 -0.01 -0.04 -0.27 -0.04 2.56 2.20 1u85A2 MET 31 HE3 -0.04 0.04 0.07 -0.04 2.10 2.13 1u85A2 LEU 32 H 0.02 0.11 -0.23 -0.55 8.37 7.72 1u85A2 LEU 32 HA 0.01 0.24 0.85 -0.75 4.35 4.70 1u85A2 LEU 32 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 1u85A2 LEU 32 HB3 0.01 0.01 0.17 -0.04 1.64 1.80 1u85A2 LEU 32 HG 0.00 0.04 0.06 -0.04 1.64 1.70 1u85A2 LEU 32 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1u85A2 LEU 32 HD23 0.01 -0.01 0.05 -0.04 0.89 0.89 1u85A2 VAL 33 H 0.02 0.27 -0.63 -0.55 8.24 7.36 1u85A2 VAL 33 HA 0.01 0.25 0.69 -0.75 4.13 4.33 1u85A2 VAL 33 HB 0.01 0.01 0.01 -0.04 2.12 2.10 1u85A2 VAL 33 HG13 0.02 0.02 -0.19 -0.04 0.97 0.77 1u85A2 VAL 33 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84