============================================================================= 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 -5.138 -5.439 -5.820 -99.200 -91.000 TRP 15 1.040 -0.217 0.974 5.892 -99.200 -91.000 TRP6 15 1.020 0.004 -1.091 7.007 -99.200 -91.000 PHE 17 1.000 -3.462 -2.638 2.499 -99.200 -91.000 HIS 22 0.900 -7.660 -7.464 3.390 -99.200 -91.000 HIS 26 0.900 -4.161 2.255 4.231 -99.200 -91.000 HIS 30 0.900 -4.706 6.994 2.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u85A6 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.58 1u85A6 GLY 1 HA3 -0.01 -0.09 0.22 -0.51 4.01 3.62 1u85A6 SER 2 H -0.02 0.07 0.09 -0.55 8.46 8.05 1u85A6 SER 2 HA -0.01 0.15 0.74 -0.75 4.49 4.61 1u85A6 SER 2 HB2 -0.02 0.05 -0.08 -0.04 3.95 3.87 1u85A6 SER 2 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1u85A6 THR 3 H -0.01 0.11 0.13 -0.55 8.28 7.96 1u85A6 THR 3 HA -0.02 0.05 0.55 -0.75 4.39 4.22 1u85A6 THR 3 HB -0.01 0.02 -0.00 -0.04 4.32 4.29 1u85A6 THR 3 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.20 1u85A6 GLY 4 H -0.02 0.05 0.22 -0.55 8.43 8.13 1u85A6 GLY 4 HA2 -0.04 0.20 0.87 -0.51 4.01 4.53 1u85A6 GLY 4 HA3 -0.04 0.03 0.28 -0.51 4.01 3.77 1u85A6 ILE 5 H -0.02 -0.05 0.14 -0.55 8.25 7.77 1u85A6 ILE 5 HA -0.01 0.04 0.44 -0.75 4.18 3.90 1u85A6 ILE 5 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 1u85A6 ILE 5 HG12 -0.02 -0.08 0.09 -0.04 1.49 1.44 1u85A6 ILE 5 HG13 -0.01 0.04 0.01 -0.04 1.21 1.20 1u85A6 ILE 5 HG23 -0.00 0.04 -0.14 -0.04 0.93 0.78 1u85A6 ILE 5 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 1u85A6 LYS 6 H 0.02 0.10 0.12 -0.55 8.42 8.10 1u85A6 LYS 6 HA 0.02 0.21 0.71 -0.75 4.32 4.50 1u85A6 LYS 6 HB2 0.08 -0.12 -0.06 -0.04 1.87 1.73 1u85A6 LYS 6 HB3 0.16 0.22 -0.19 -0.04 1.79 1.94 1u85A6 LYS 6 HG2 0.10 -0.18 -0.46 -0.04 1.46 0.88 1u85A6 LYS 6 HG3 0.05 0.06 -0.16 -0.04 1.46 1.37 1u85A6 LYS 6 HD2 0.00 0.17 -0.47 -0.04 1.69 1.35 1u85A6 LYS 6 HD3 -0.00 -0.04 -0.26 -0.04 1.68 1.33 1u85A6 LYS 6 HE2 0.03 -0.14 -0.12 -0.04 2.99 2.73 1u85A6 LYS 6 HE3 0.02 0.01 -0.14 -0.04 2.99 2.83 1u85A6 PRO 7 HA -0.19 0.08 0.33 -0.51 4.44 4.14 1u85A6 PRO 7 HB2 -1.03 -0.00 -0.02 -0.04 2.28 1.19 1u85A6 PRO 7 HB3 -0.27 0.03 0.10 -0.04 2.02 1.84 1u85A6 PRO 7 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 1u85A6 PRO 7 HG3 -0.05 0.05 0.10 -0.04 2.03 2.08 1u85A6 PRO 7 HD2 0.07 0.08 0.17 -0.04 3.68 3.97 1u85A6 PRO 7 HD3 -0.02 0.17 0.13 -0.04 3.65 3.88 1u85A6 PHE 8 H 0.11 0.29 -0.39 -0.55 8.34 7.79 1u85A6 PHE 8 HA 0.10 0.18 0.91 -0.75 4.62 5.05 1u85A6 PHE 8 HB2 0.19 0.05 0.01 -0.04 3.15 3.36 1u85A6 PHE 8 HB3 0.11 -0.03 0.00 -0.04 3.06 3.10 1u85A6 PHE 8 HD2 0.07 0.12 -0.22 -0.04 7.28 7.21 1u85A6 PHE 8 HE2 0.03 0.15 -0.06 -0.04 7.38 7.47 1u85A6 PHE 8 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 1u85A6 GLN 9 H 0.17 0.28 0.04 -0.55 8.47 8.41 1u85A6 GLN 9 HA 0.26 0.15 1.07 -0.75 4.36 5.08 1u85A6 GLN 9 HB2 0.09 -0.00 -0.08 -0.04 2.15 2.11 1u85A6 GLN 9 HB3 0.08 0.03 -0.01 -0.04 2.02 2.08 1u85A6 GLN 9 HG2 0.05 -0.02 -0.17 -0.04 2.40 2.22 1u85A6 GLN 9 HG3 0.10 0.07 -0.71 -0.04 2.39 1.81 1u85A6 GLN 9 HE21 0.11 0.31 -0.28 -0.04 6.97 7.07 1u85A6 GLN 9 HE22 0.00 0.18 -0.75 -0.04 7.69 7.08 1u85A6 CYS 10 H 0.33 0.84 0.23 -0.55 8.50 9.36 1u85A6 CYS 10 HA 0.27 0.17 0.59 -0.75 4.58 4.86 1u85A6 CYS 10 HB2 0.66 0.09 0.12 -0.04 2.97 3.80 1u85A6 CYS 10 HB3 0.50 0.18 0.29 -0.04 2.97 3.90 1u85A6 PRO 11 HA 0.05 0.17 0.54 -0.51 4.44 4.69 1u85A6 PRO 11 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 1u85A6 PRO 11 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 1u85A6 PRO 11 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 1u85A6 PRO 11 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1u85A6 PRO 11 HD2 0.07 0.02 0.23 -0.04 3.68 3.95 1u85A6 PRO 11 HD3 0.12 0.29 0.32 -0.04 3.65 4.35 1u85A6 ASP 12 H 0.05 -0.06 -0.27 -0.55 8.40 7.57 1u85A6 ASP 12 HA -0.03 0.29 0.87 -0.75 4.63 5.00 1u85A6 ASP 12 HB2 -0.42 0.04 0.03 -0.04 2.71 2.31 1u85A6 ASP 12 HB3 -0.31 -0.10 0.11 -0.04 2.70 2.35 1u85A6 CYS 13 H 0.29 -0.03 0.04 -0.55 8.50 8.25 1u85A6 CYS 13 HA 0.13 0.27 0.72 -0.75 4.58 4.95 1u85A6 CYS 13 HB2 0.74 -0.04 -0.10 -0.04 2.97 3.52 1u85A6 CYS 13 HB3 0.36 0.07 0.07 -0.04 2.97 3.44 1u85A6 ASP 14 H 0.14 -0.09 -0.31 -0.55 8.40 7.59 1u85A6 ASP 14 HA 0.04 0.31 0.22 -0.75 4.63 4.45 1u85A6 ASP 14 HB2 -0.03 -0.00 -0.38 -0.04 2.71 2.26 1u85A6 ASP 14 HB3 -0.13 0.10 0.20 -0.04 2.70 2.83 1u85A6 TRP 15 H 0.30 -0.10 -0.09 -0.55 7.97 7.53 1u85A6 TRP 15 HA -0.20 0.18 0.63 -0.75 4.62 4.47 1u85A6 TRP 15 HB2 -0.19 -0.13 0.11 -0.04 3.23 2.97 1u85A6 TRP 15 HB3 -0.33 0.03 -0.04 -0.04 3.23 2.85 1u85A6 TRP 15 HD1 0.10 -0.12 -0.08 -0.04 7.22 7.08 1u85A6 TRP 15 HE1 0.06 0.01 -0.03 -0.04 10.20 10.21 1u85A6 TRP 15 HE3 -0.64 0.05 -0.00 -0.04 7.59 6.95 1u85A6 TRP 15 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1u85A6 TRP 15 HZ3 -0.16 0.00 0.02 -0.04 7.13 6.94 1u85A6 TRP 15 HH2 -0.03 -0.01 0.00 -0.04 7.19 7.11 1u85A6 SER 16 H -0.17 0.25 0.23 -0.55 8.46 8.23 1u85A6 SER 16 HA 0.11 0.13 1.04 -0.75 4.49 5.02 1u85A6 SER 16 HB2 -0.03 0.05 0.04 -0.04 3.95 3.98 1u85A6 SER 16 HB3 0.01 -0.16 0.14 -0.04 3.93 3.88 1u85A6 PHE 17 H 0.35 0.93 0.39 -0.55 8.34 9.45 1u85A6 PHE 17 HA 0.16 0.17 0.92 -0.75 4.62 5.11 1u85A6 PHE 17 HB2 0.19 0.04 0.04 -0.04 3.15 3.37 1u85A6 PHE 17 HB3 0.14 -0.16 0.06 -0.04 3.06 3.06 1u85A6 PHE 17 HD2 0.19 0.01 -0.15 -0.04 7.28 7.29 1u85A6 PHE 17 HE2 -0.12 -0.00 -0.11 -0.04 7.38 7.11 1u85A6 PHE 17 HZ -0.75 0.01 -0.08 -0.04 7.32 6.45 1u85A6 SER 18 H 0.20 0.20 0.16 -0.55 8.46 8.48 1u85A6 SER 18 HA 0.28 0.15 0.66 -0.75 4.49 4.83 1u85A6 SER 18 HB2 0.07 -0.01 0.05 -0.04 3.95 4.02 1u85A6 SER 18 HB3 0.11 0.04 0.15 -0.04 3.93 4.19 1u85A6 ARG 19 H 0.16 0.05 -0.18 -0.55 8.46 7.93 1u85A6 ARG 19 HA -0.24 0.23 0.96 -0.75 4.34 4.54 1u85A6 ARG 19 HB2 -0.29 0.03 0.08 -0.04 1.90 1.68 1u85A6 ARG 19 HB3 -0.20 -0.21 -0.02 -0.04 1.80 1.32 1u85A6 ARG 19 HG2 -0.14 -0.00 0.07 -0.04 1.67 1.56 1u85A6 ARG 19 HG3 -0.10 0.12 -0.12 -0.04 1.67 1.53 1u85A6 ARG 19 HD2 -0.13 0.07 -0.01 -0.04 3.22 3.11 1u85A6 ARG 19 HD3 -0.36 0.01 -0.02 -0.04 3.22 2.81 1u85A6 SER 20 H -0.91 0.29 0.13 -0.55 8.46 7.42 1u85A6 SER 20 HA -1.13 0.14 0.36 -0.75 4.49 3.10 1u85A6 SER 20 HB2 -0.28 0.08 0.02 -0.04 3.95 3.73 1u85A6 SER 20 HB3 -1.02 0.11 0.09 -0.04 3.93 3.08 1u85A6 ASP 21 H -0.25 0.12 -0.09 -0.55 8.40 7.63 1u85A6 ASP 21 HA -0.11 0.13 0.32 -0.75 4.63 4.22 1u85A6 ASP 21 HB2 -0.06 0.08 0.07 -0.04 2.71 2.76 1u85A6 ASP 21 HB3 -0.07 -0.05 0.09 -0.04 2.70 2.63 1u85A6 HIS 22 H -0.04 0.03 -0.56 -0.55 8.41 7.29 1u85A6 HIS 22 HA -0.21 0.14 0.40 -0.75 4.63 4.20 1u85A6 HIS 22 HB2 -0.03 -0.03 0.13 -0.04 3.26 3.30 1u85A6 HIS 22 HB3 -0.00 0.06 -0.03 -0.04 3.20 3.18 1u85A6 HIS 22 HD2 0.22 0.03 0.01 -0.04 6.97 7.18 1u85A6 HIS 22 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 1u85A6 LEU 23 H -0.22 0.46 -0.10 -0.55 8.37 7.96 1u85A6 LEU 23 HA -1.04 0.08 0.40 -0.75 4.35 3.04 1u85A6 LEU 23 HB2 0.21 0.05 -0.01 -0.04 1.64 1.85 1u85A6 LEU 23 HB3 -0.00 0.08 0.12 -0.04 1.64 1.79 1u85A6 LEU 23 HG 0.09 -0.03 -0.29 -0.04 1.64 1.37 1u85A6 LEU 23 HD13 0.43 -0.03 -0.26 -0.04 0.93 1.03 1u85A6 LEU 23 HD23 0.27 0.01 -0.13 -0.04 0.89 1.00 1u85A6 ALA 24 H -0.17 0.66 -0.12 -0.55 8.40 8.22 1u85A6 ALA 24 HA -0.06 0.04 0.33 -0.75 4.34 3.89 1u85A6 ALA 24 HB3 -0.08 0.06 0.02 -0.04 1.41 1.38 1u85A6 LEU 25 H -0.21 0.27 -0.52 -0.55 8.37 7.37 1u85A6 LEU 25 HA -0.15 0.03 0.39 -0.75 4.35 3.86 1u85A6 LEU 25 HB2 -0.27 0.08 0.23 -0.04 1.64 1.64 1u85A6 LEU 25 HB3 -0.24 -0.03 -0.03 -0.04 1.64 1.30 1u85A6 LEU 25 HG -0.13 -0.00 0.03 -0.04 1.64 1.50 1u85A6 LEU 25 HD13 -0.19 -0.04 -0.05 -0.04 0.93 0.61 1u85A6 LEU 25 HD23 -0.13 -0.01 0.04 -0.04 0.89 0.75 1u85A6 HIS 26 H -0.28 0.24 -0.54 -0.55 8.41 7.29 1u85A6 HIS 26 HA -0.29 0.13 0.70 -0.75 4.63 4.42 1u85A6 HIS 26 HB2 -0.46 0.01 0.05 -0.04 3.26 2.82 1u85A6 HIS 26 HB3 -0.50 0.08 0.19 -0.04 3.20 2.92 1u85A6 HIS 26 HD2 0.29 -0.00 -0.08 -0.04 6.97 7.14 1u85A6 HIS 26 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.65 1u85A6 ARG 27 H -0.11 0.87 0.14 -0.55 8.46 8.80 1u85A6 ARG 27 HA -0.40 0.05 0.45 -0.75 4.34 3.70 1u85A6 ARG 27 HB2 0.04 0.04 0.03 -0.04 1.90 1.97 1u85A6 ARG 27 HB3 0.16 -0.00 0.13 -0.04 1.80 2.05 1u85A6 ARG 27 HG2 0.42 -0.09 -0.03 -0.04 1.67 1.93 1u85A6 ARG 27 HG3 0.17 0.07 -0.05 -0.04 1.67 1.82 1u85A6 ARG 27 HD2 0.34 -0.16 0.05 -0.04 3.22 3.41 1u85A6 ARG 27 HD3 0.20 0.04 -0.05 -0.04 3.22 3.37 1u85A6 LYS 28 H -0.23 0.19 -1.08 -0.55 8.42 6.75 1u85A6 LYS 28 HA -0.08 0.07 0.39 -0.75 4.32 3.94 1u85A6 LYS 28 HB2 -0.10 -0.06 0.06 -0.04 1.87 1.73 1u85A6 LYS 28 HB3 -0.12 0.17 0.07 -0.04 1.79 1.87 1u85A6 LYS 28 HG2 -0.16 0.37 0.05 -0.04 1.46 1.67 1u85A6 LYS 28 HG3 -0.21 -0.14 -0.03 -0.04 1.46 1.04 1u85A6 LYS 28 HD2 -0.12 -0.03 -0.08 -0.04 1.69 1.42 1u85A6 LYS 28 HD3 -0.09 -0.05 -0.10 -0.04 1.68 1.40 1u85A6 LYS 28 HE2 -0.11 0.11 0.06 -0.04 2.99 3.00 1u85A6 LYS 28 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.83 1u85A6 ARG 29 H -0.33 0.34 -0.26 -0.55 8.46 7.67 1u85A6 ARG 29 HA -0.10 0.14 0.66 -0.75 4.34 4.29 1u85A6 ARG 29 HB2 -0.13 -0.01 0.18 -0.04 1.90 1.90 1u85A6 ARG 29 HB3 -0.17 0.01 0.06 -0.04 1.80 1.65 1u85A6 ARG 29 HG2 -0.34 0.01 0.07 -0.04 1.67 1.36 1u85A6 ARG 29 HG3 -0.68 0.15 0.03 -0.04 1.67 1.13 1u85A6 ARG 29 HD2 -0.47 -0.03 -0.07 -0.04 3.22 2.61 1u85A6 ARG 29 HD3 -0.15 -0.02 -0.09 -0.04 3.22 2.93 1u85A6 HIS 30 H -0.09 0.44 -0.89 -0.55 8.41 7.32 1u85A6 HIS 30 HA -0.03 0.20 0.81 -0.75 4.63 4.85 1u85A6 HIS 30 HB2 -0.04 0.12 0.13 -0.04 3.26 3.43 1u85A6 HIS 30 HB3 0.00 -0.02 0.18 -0.04 3.20 3.32 1u85A6 HIS 30 HD2 0.06 -0.04 -0.01 -0.04 6.97 6.94 1u85A6 HIS 30 HE1 0.04 0.03 -0.06 -0.04 7.75 7.72 1u85A6 MET 31 H 0.02 0.16 -0.35 -0.55 8.47 7.75 1u85A6 MET 31 HA 0.03 0.18 0.76 -0.75 4.52 4.74 1u85A6 MET 31 HB2 -0.01 0.10 0.08 -0.04 2.15 2.28 1u85A6 MET 31 HB3 0.00 -0.03 0.10 -0.04 2.03 2.05 1u85A6 MET 31 HG2 0.01 0.04 -0.10 -0.04 2.63 2.54 1u85A6 MET 31 HG3 -0.02 0.10 0.05 -0.04 2.56 2.65 1u85A6 MET 31 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.03 1u85A6 LEU 32 H 0.03 0.06 -0.27 -0.55 8.37 7.65 1u85A6 LEU 32 HA 0.01 0.14 0.52 -0.75 4.35 4.27 1u85A6 LEU 32 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1u85A6 LEU 32 HB3 0.02 0.01 0.21 -0.04 1.64 1.85 1u85A6 LEU 32 HG 0.01 0.05 0.02 -0.04 1.64 1.67 1u85A6 LEU 32 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1u85A6 LEU 32 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1u85A6 VAL 33 H 0.02 0.54 -0.30 -0.55 8.24 7.95 1u85A6 VAL 33 HA 0.01 0.23 0.68 -0.75 4.13 4.30 1u85A6 VAL 33 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 1u85A6 VAL 33 HG13 0.01 0.01 -0.16 -0.04 0.97 0.80 1u85A6 VAL 33 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86