============================================================================= 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 -2.312 -6.290 -2.267 -99.200 -91.000 TRP 12 1.040 -0.972 10.799 -0.161 -99.200 -91.000 TRP6 12 1.020 -2.971 10.784 -1.409 -99.200 -91.000 PHE 19 1.000 -1.667 -0.232 3.831 -99.200 -91.000 HIS 24 0.900 -6.699 -2.309 7.344 -99.200 -91.000 HIS 28 0.900 -2.779 4.149 3.887 -99.200 -91.000 HIS 32 0.900 -3.027 8.567 1.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u86A7 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 1u86A7 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.61 1u86A7 SER 2 H -0.00 0.11 0.10 -0.55 8.46 8.12 1u86A7 SER 2 HA -0.01 0.17 0.79 -0.75 4.49 4.69 1u86A7 SER 2 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 1u86A7 SER 2 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 1u86A7 THR 3 H -0.02 0.20 0.10 -0.55 8.28 8.01 1u86A7 THR 3 HA -0.02 0.13 0.49 -0.75 4.39 4.23 1u86A7 THR 3 HB -0.04 0.00 0.24 -0.04 4.32 4.48 1u86A7 THR 3 HG23 -0.03 0.01 0.04 -0.04 1.22 1.19 1u86A7 GLY 4 H -0.01 0.62 -0.52 -0.55 8.43 7.97 1u86A7 GLY 4 HA2 -0.03 0.18 0.78 -0.51 4.01 4.43 1u86A7 GLY 4 HA3 -0.01 0.06 0.23 -0.51 4.01 3.78 1u86A7 ILE 5 H -0.02 0.14 -0.40 -0.55 8.25 7.43 1u86A7 ILE 5 HA 0.01 0.21 0.91 -0.75 4.18 4.56 1u86A7 ILE 5 HB -0.01 -0.02 0.14 -0.04 1.89 1.97 1u86A7 ILE 5 HG12 0.00 -0.05 -0.19 -0.04 1.49 1.21 1u86A7 ILE 5 HG13 0.00 0.00 -0.01 -0.04 1.21 1.16 1u86A7 ILE 5 HG23 0.01 0.00 -0.09 -0.04 0.93 0.80 1u86A7 ILE 5 HD13 0.01 0.04 -0.03 -0.04 0.88 0.86 1u86A7 LYS 6 H 0.03 0.31 -0.05 -0.55 8.42 8.15 1u86A7 LYS 6 HA -0.02 0.22 0.74 -0.75 4.32 4.51 1u86A7 LYS 6 HB2 0.04 -0.12 -0.21 -0.04 1.87 1.53 1u86A7 LYS 6 HB3 0.00 0.25 -0.11 -0.04 1.79 1.88 1u86A7 LYS 6 HG2 -0.04 -0.03 -0.69 -0.04 1.46 0.66 1u86A7 LYS 6 HG3 -0.07 0.00 -0.55 -0.04 1.46 0.80 1u86A7 LYS 6 HD2 -0.09 -0.03 -0.22 -0.04 1.69 1.30 1u86A7 LYS 6 HD3 -0.05 0.17 -0.03 -0.04 1.68 1.73 1u86A7 LYS 6 HE2 -0.07 0.08 -0.15 -0.04 2.99 2.81 1u86A7 LYS 6 HE3 -0.08 -0.13 -0.18 -0.04 2.99 2.56 1u86A7 PRO 7 HA 0.12 0.13 0.47 -0.51 4.44 4.65 1u86A7 PRO 7 HB2 0.31 0.02 0.03 -0.04 2.28 2.60 1u86A7 PRO 7 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 1u86A7 PRO 7 HG2 -0.44 0.02 0.12 -0.04 2.03 1.70 1u86A7 PRO 7 HG3 -0.12 0.05 0.10 -0.04 2.03 2.02 1u86A7 PRO 7 HD2 -0.14 0.20 0.22 -0.04 3.68 3.92 1u86A7 PRO 7 HD3 -0.06 0.17 0.17 -0.04 3.65 3.90 1u86A7 PHE 8 H 0.19 0.31 -0.14 -0.55 8.34 8.14 1u86A7 PHE 8 HA 0.07 0.21 0.64 -0.75 4.62 4.78 1u86A7 PHE 8 HB2 0.15 0.21 -0.18 -0.04 3.15 3.29 1u86A7 PHE 8 HB3 0.09 -0.06 -0.06 -0.04 3.06 2.99 1u86A7 PHE 8 HD2 0.05 -0.14 -0.78 -0.04 7.28 6.37 1u86A7 PHE 8 HE2 0.03 -0.09 -0.08 -0.04 7.38 7.19 1u86A7 PHE 8 HZ 0.02 0.01 -0.02 -0.04 7.32 7.30 1u86A7 GLN 9 H 0.19 0.39 -0.50 -0.55 8.47 8.00 1u86A7 GLN 9 HA 0.17 -0.07 0.69 -0.75 4.36 4.40 1u86A7 GLN 9 HB2 0.09 0.01 0.08 -0.04 2.15 2.29 1u86A7 GLN 9 HB3 0.11 0.03 0.07 -0.04 2.02 2.19 1u86A7 GLN 9 HG2 0.08 -0.07 -0.15 -0.04 2.40 2.22 1u86A7 GLN 9 HG3 0.12 0.04 -0.78 -0.04 2.39 1.73 1u86A7 GLN 9 HE21 0.12 0.48 0.08 -0.04 6.97 7.60 1u86A7 GLN 9 HE22 0.08 -0.06 -0.07 -0.04 7.69 7.61 1u86A7 CYS 10 H 0.21 0.74 0.21 -0.55 8.50 9.12 1u86A7 CYS 10 HA 0.23 0.08 0.60 -0.75 4.58 4.72 1u86A7 CYS 10 HB2 0.36 0.02 -0.01 -0.04 2.97 3.30 1u86A7 CYS 10 HB3 0.32 -0.06 0.19 -0.04 2.97 3.37 1u86A7 THR 11 H 0.20 0.17 0.13 -0.55 8.28 8.23 1u86A7 THR 11 HA 0.10 0.22 0.56 -0.75 4.39 4.51 1u86A7 THR 11 HB 0.05 -0.02 0.17 -0.04 4.32 4.49 1u86A7 THR 11 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 1u86A7 TRP 12 H 0.31 0.08 -0.66 -0.55 7.97 7.15 1u86A7 TRP 12 HA -0.10 0.25 0.77 -0.75 4.62 4.79 1u86A7 TRP 12 HB2 -0.28 -0.00 0.04 -0.04 3.23 2.95 1u86A7 TRP 12 HB3 -0.11 -0.22 0.08 -0.04 3.23 2.93 1u86A7 TRP 12 HD1 -0.12 -0.25 -0.01 -0.04 7.22 6.80 1u86A7 TRP 12 HE1 -0.08 0.05 0.02 -0.04 10.20 10.15 1u86A7 TRP 12 HE3 -0.21 -0.08 -0.09 -0.04 7.59 7.17 1u86A7 TRP 12 HZ2 -0.04 0.07 -0.05 -0.04 7.44 7.38 1u86A7 TRP 12 HZ3 -0.05 0.01 -0.03 -0.04 7.13 7.02 1u86A7 TRP 12 HH2 -0.02 -0.00 -0.13 -0.04 7.19 6.99 1u86A7 PRO 13 HA -0.03 0.14 0.34 -0.51 4.44 4.38 1u86A7 PRO 13 HB2 -0.12 -0.05 0.10 -0.04 2.28 2.18 1u86A7 PRO 13 HB3 -0.09 0.07 0.06 -0.04 2.02 2.01 1u86A7 PRO 13 HG2 -0.35 0.04 0.11 -0.04 2.03 1.79 1u86A7 PRO 13 HG3 -0.23 0.10 0.09 -0.04 2.03 1.95 1u86A7 PRO 13 HD2 -1.02 0.04 0.24 -0.04 3.68 2.89 1u86A7 PRO 13 HD3 -0.60 0.32 0.33 -0.04 3.65 3.66 1u86A7 ASP 14 H 0.05 0.10 -0.01 -0.55 8.40 7.99 1u86A7 ASP 14 HA 0.08 0.13 0.41 -0.75 4.63 4.50 1u86A7 ASP 14 HB2 0.09 0.01 0.07 -0.04 2.71 2.84 1u86A7 ASP 14 HB3 0.25 -0.06 0.07 -0.04 2.70 2.92 1u86A7 CYS 15 H 0.41 -0.11 -0.43 -0.55 8.50 7.82 1u86A7 CYS 15 HA 0.20 0.12 0.41 -0.75 4.58 4.55 1u86A7 CYS 15 HB2 0.31 0.04 0.01 -0.04 2.97 3.29 1u86A7 CYS 15 HB3 0.40 -0.14 0.07 -0.04 2.97 3.26 1u86A7 ASP 16 H 0.27 0.06 0.02 -0.55 8.40 8.20 1u86A7 ASP 16 HA 0.15 0.13 0.40 -0.75 4.63 4.56 1u86A7 ASP 16 HB2 0.09 0.13 -0.14 -0.04 2.71 2.75 1u86A7 ASP 16 HB3 0.08 0.15 0.14 -0.04 2.70 3.03 1u86A7 ARG 17 H 0.25 -0.06 0.07 -0.55 8.46 8.16 1u86A7 ARG 17 HA 0.01 0.27 0.77 -0.75 4.34 4.65 1u86A7 ARG 17 HB2 0.30 -0.08 0.02 -0.04 1.90 2.09 1u86A7 ARG 17 HB3 -0.08 -0.03 -0.02 -0.04 1.80 1.63 1u86A7 ARG 17 HG2 0.15 -0.03 -0.05 -0.04 1.67 1.69 1u86A7 ARG 17 HG3 -0.13 0.01 0.03 -0.04 1.67 1.54 1u86A7 ARG 17 HD2 0.11 0.08 -0.76 -0.04 3.22 2.61 1u86A7 ARG 17 HD3 0.18 -0.06 -0.20 -0.04 3.22 3.10 1u86A7 SER 18 H -0.25 0.26 0.14 -0.55 8.46 8.07 1u86A7 SER 18 HA 0.12 0.03 0.77 -0.75 4.49 4.66 1u86A7 SER 18 HB2 -0.03 -0.01 -0.20 -0.04 3.95 3.66 1u86A7 SER 18 HB3 0.03 0.08 -0.08 -0.04 3.93 3.92 1u86A7 PHE 19 H 0.30 0.68 0.02 -0.55 8.34 8.80 1u86A7 PHE 19 HA -0.01 0.23 1.00 -0.75 4.62 5.08 1u86A7 PHE 19 HB2 0.15 0.22 0.04 -0.04 3.15 3.52 1u86A7 PHE 19 HB3 0.11 -0.32 0.12 -0.04 3.06 2.93 1u86A7 PHE 19 HD2 0.00 -0.01 -0.08 -0.04 7.28 7.16 1u86A7 PHE 19 HE2 -0.51 0.01 -0.11 -0.04 7.38 6.73 1u86A7 PHE 19 HZ -0.66 0.06 -0.09 -0.04 7.32 6.58 1u86A7 SER 20 H 0.13 0.04 0.23 -0.55 8.46 8.32 1u86A7 SER 20 HA -0.61 0.20 0.88 -0.75 4.49 4.20 1u86A7 SER 20 HB2 -0.13 0.01 0.02 -0.04 3.95 3.81 1u86A7 SER 20 HB3 -0.23 0.07 0.11 -0.04 3.93 3.84 1u86A7 ARG 21 H 0.25 -0.08 0.16 -0.55 8.46 8.23 1u86A7 ARG 21 HA 0.15 0.24 0.90 -0.75 4.34 4.87 1u86A7 ARG 21 HB2 0.24 -0.07 0.22 -0.04 1.90 2.25 1u86A7 ARG 21 HB3 0.06 0.02 0.09 -0.04 1.80 1.93 1u86A7 ARG 21 HG2 -0.04 0.10 0.03 -0.04 1.67 1.72 1u86A7 ARG 21 HG3 0.03 0.10 -0.09 -0.04 1.67 1.66 1u86A7 ARG 21 HD2 0.07 0.03 0.06 -0.04 3.22 3.33 1u86A7 ARG 21 HD3 0.33 -0.13 0.18 -0.04 3.22 3.56 1u86A7 SER 22 H 0.35 0.33 0.17 -0.55 8.46 8.76 1u86A7 SER 22 HA 0.03 0.14 0.41 -0.75 4.49 4.32 1u86A7 SER 22 HB2 -0.04 0.06 -0.02 -0.04 3.95 3.90 1u86A7 SER 22 HB3 -0.33 0.09 0.06 -0.04 3.93 3.71 1u86A7 ASP 23 H 0.08 0.09 -0.13 -0.55 8.40 7.90 1u86A7 ASP 23 HA 0.01 0.21 0.59 -0.75 4.63 4.69 1u86A7 ASP 23 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 1u86A7 ASP 23 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 1u86A7 HIS 24 H 0.10 0.08 -0.61 -0.55 8.41 7.43 1u86A7 HIS 24 HA -0.06 0.28 0.86 -0.75 4.63 4.95 1u86A7 HIS 24 HB2 0.06 -0.10 0.09 -0.04 3.26 3.28 1u86A7 HIS 24 HB3 -0.02 0.06 0.02 -0.04 3.20 3.22 1u86A7 HIS 24 HD2 0.21 0.01 0.00 -0.04 6.97 7.15 1u86A7 HIS 24 HE1 0.03 0.04 -0.01 -0.04 7.75 7.76 1u86A7 LEU 25 H -0.26 0.51 0.11 -0.55 8.37 8.17 1u86A7 LEU 25 HA -1.18 0.06 0.27 -0.75 4.35 2.75 1u86A7 LEU 25 HB2 -1.05 0.00 0.03 -0.04 1.64 0.59 1u86A7 LEU 25 HB3 -0.20 0.10 0.13 -0.04 1.64 1.63 1u86A7 LEU 25 HG -0.10 -0.00 -0.35 -0.04 1.64 1.15 1u86A7 LEU 25 HD13 0.08 0.02 -0.22 -0.04 0.93 0.77 1u86A7 LEU 25 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 1u86A7 ALA 26 H -0.12 0.08 -0.69 -0.55 8.40 7.12 1u86A7 ALA 26 HA -0.06 0.11 0.35 -0.75 4.34 4.00 1u86A7 ALA 26 HB3 -0.05 0.05 0.04 -0.04 1.41 1.42 1u86A7 LEU 27 H -0.08 0.22 -0.26 -0.55 8.37 7.70 1u86A7 LEU 27 HA -0.07 0.07 0.46 -0.75 4.35 4.06 1u86A7 LEU 27 HB2 -0.06 -0.00 0.10 -0.04 1.64 1.63 1u86A7 LEU 27 HB3 -0.03 0.05 0.14 -0.04 1.64 1.76 1u86A7 LEU 27 HG -0.16 0.16 0.17 -0.04 1.64 1.77 1u86A7 LEU 27 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.57 1u86A7 LEU 27 HD23 0.04 0.00 0.12 -0.04 0.89 1.01 1u86A7 HIS 28 H -0.14 0.60 -0.16 -0.55 8.41 8.17 1u86A7 HIS 28 HA -0.27 0.05 0.32 -0.75 4.63 3.97 1u86A7 HIS 28 HB2 -0.29 -0.02 -0.02 -0.04 3.26 2.90 1u86A7 HIS 28 HB3 -0.51 -0.04 0.05 -0.04 3.20 2.66 1u86A7 HIS 28 HD2 -0.00 0.07 -0.24 -0.04 6.97 6.75 1u86A7 HIS 28 HE1 0.10 0.03 -0.06 -0.04 7.75 7.78 1u86A7 ARG 29 H -0.06 0.31 -0.56 -0.55 8.46 7.59 1u86A7 ARG 29 HA 0.01 0.05 0.54 -0.75 4.34 4.18 1u86A7 ARG 29 HB2 0.02 0.18 0.20 -0.04 1.90 2.27 1u86A7 ARG 29 HB3 0.09 -0.05 0.02 -0.04 1.80 1.82 1u86A7 ARG 29 HG2 0.35 -0.09 -0.02 -0.04 1.67 1.87 1u86A7 ARG 29 HG3 0.16 0.17 0.03 -0.04 1.67 1.98 1u86A7 ARG 29 HD2 0.16 -0.02 -0.01 -0.04 3.22 3.32 1u86A7 ARG 29 HD3 0.14 0.04 -0.01 -0.04 3.22 3.35 1u86A7 LYS 30 H -0.10 0.34 -0.18 -0.55 8.42 7.93 1u86A7 LYS 30 HA -0.04 0.05 0.45 -0.75 4.32 4.03 1u86A7 LYS 30 HB2 -0.07 0.04 0.25 -0.04 1.87 2.05 1u86A7 LYS 30 HB3 -0.06 -0.00 -0.02 -0.04 1.79 1.66 1u86A7 LYS 30 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1u86A7 LYS 30 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.44 1u86A7 LYS 30 HD2 -0.04 0.12 -0.17 -0.04 1.69 1.55 1u86A7 LYS 30 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.50 1u86A7 LYS 30 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1u86A7 LYS 30 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1u86A7 ARG 31 H -0.20 0.56 -0.15 -0.55 8.46 8.12 1u86A7 ARG 31 HA -0.13 0.08 0.44 -0.75 4.34 3.98 1u86A7 ARG 31 HB2 -0.17 -0.00 0.10 -0.04 1.90 1.79 1u86A7 ARG 31 HB3 -0.16 -0.01 0.07 -0.04 1.80 1.66 1u86A7 ARG 31 HG2 -0.43 0.19 -0.01 -0.04 1.67 1.38 1u86A7 ARG 31 HG3 -0.39 -0.03 -0.20 -0.04 1.67 1.02 1u86A7 ARG 31 HD2 -0.21 -0.02 -0.13 -0.04 3.22 2.81 1u86A7 ARG 31 HD3 -0.26 -0.04 -0.04 -0.04 3.22 2.84 1u86A7 HIS 32 H -0.30 0.18 -0.90 -0.55 8.41 6.85 1u86A7 HIS 32 HA -0.63 0.06 0.39 -0.75 4.63 3.69 1u86A7 HIS 32 HB2 -0.74 0.32 0.18 -0.04 3.26 2.98 1u86A7 HIS 32 HB3 -2.21 -0.05 -0.07 -0.04 3.20 0.82 1u86A7 HIS 32 HD2 -0.45 -0.07 -0.02 -0.04 6.97 6.39 1u86A7 HIS 32 HE1 -0.47 -0.03 -0.02 -0.04 7.75 7.18 1u86A7 MET 33 H -0.09 0.34 -0.22 -0.55 8.47 7.96 1u86A7 MET 33 HA 0.21 0.11 0.63 -0.75 4.52 4.71 1u86A7 MET 33 HB2 0.13 -0.04 0.18 -0.04 2.15 2.38 1u86A7 MET 33 HB3 0.24 -0.01 0.08 -0.04 2.03 2.29 1u86A7 MET 33 HG2 0.01 0.28 0.09 -0.04 2.63 2.96 1u86A7 MET 33 HG3 0.04 -0.04 -0.07 -0.04 2.56 2.44 1u86A7 MET 33 HE3 0.11 -0.02 0.02 -0.04 2.10 2.18 1u86A7 LEU 34 H -0.06 0.27 -1.04 -0.55 8.37 6.99 1u86A7 LEU 34 HA 0.00 0.15 0.83 -0.75 4.35 4.58 1u86A7 LEU 34 HB2 -0.06 0.02 0.07 -0.04 1.64 1.63 1u86A7 LEU 34 HB3 -0.04 -0.03 0.22 -0.04 1.64 1.75 1u86A7 LEU 34 HG -0.01 0.02 -0.00 -0.04 1.64 1.61 1u86A7 LEU 34 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.71 1u86A7 LEU 34 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1u86A7 VAL 35 H 0.03 0.19 -0.40 -0.55 8.24 7.51 1u86A7 VAL 35 HA -0.00 0.23 0.70 -0.75 4.13 4.30 1u86A7 VAL 35 HB 0.04 -0.04 0.05 -0.04 2.12 2.13 1u86A7 VAL 35 HG13 -0.02 0.05 -0.07 -0.04 0.97 0.89 1u86A7 VAL 35 HG23 0.09 -0.01 -0.01 -0.04 0.95 0.97