============================================================================= 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 -2.258 -6.151 -2.399 -99.200 -91.000 TRP 12 1.040 -1.079 10.919 -0.248 -99.200 -91.000 TRP6 12 1.020 -3.031 11.237 -1.531 -99.200 -91.000 PHE 19 1.000 -1.689 -0.206 3.775 -99.200 -91.000 HIS 24 0.900 -6.736 -2.769 6.998 -99.200 -91.000 HIS 28 0.900 -2.862 4.308 4.078 -99.200 -91.000 HIS 32 0.900 -2.984 8.698 2.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u86A15 GLY 1 HA2 -0.01 -0.08 0.18 -0.51 4.01 3.59 1u86A15 GLY 1 HA3 -0.01 -0.01 0.08 -0.51 4.01 3.56 1u86A15 SER 2 H -0.01 0.09 0.03 -0.55 8.46 8.02 1u86A15 SER 2 HA -0.02 0.09 0.55 -0.75 4.49 4.36 1u86A15 SER 2 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.03 1u86A15 SER 2 HB3 -0.02 0.04 0.03 -0.04 3.93 3.94 1u86A15 THR 3 H -0.03 0.26 0.21 -0.55 8.28 8.18 1u86A15 THR 3 HA -0.02 0.03 0.60 -0.75 4.39 4.25 1u86A15 THR 3 HB -0.04 -0.01 -0.10 -0.04 4.32 4.13 1u86A15 THR 3 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.17 1u86A15 GLY 4 H -0.02 0.10 0.18 -0.55 8.43 8.15 1u86A15 GLY 4 HA2 -0.02 0.20 0.74 -0.51 4.01 4.41 1u86A15 GLY 4 HA3 -0.01 0.03 0.28 -0.51 4.01 3.79 1u86A15 ILE 5 H -0.01 -0.03 0.04 -0.55 8.25 7.70 1u86A15 ILE 5 HA 0.00 0.17 0.76 -0.75 4.18 4.36 1u86A15 ILE 5 HB -0.00 -0.04 0.14 -0.04 1.89 1.95 1u86A15 ILE 5 HG12 0.01 0.04 -0.02 -0.04 1.49 1.48 1u86A15 ILE 5 HG13 0.00 0.04 -0.17 -0.04 1.21 1.04 1u86A15 ILE 5 HG23 0.01 0.03 -0.15 -0.04 0.93 0.79 1u86A15 ILE 5 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 1u86A15 LYS 6 H 0.01 0.22 0.08 -0.55 8.42 8.18 1u86A15 LYS 6 HA -0.03 0.22 0.80 -0.75 4.32 4.56 1u86A15 LYS 6 HB2 0.04 -0.12 -0.11 -0.04 1.87 1.64 1u86A15 LYS 6 HB3 -0.01 0.24 -0.11 -0.04 1.79 1.86 1u86A15 LYS 6 HG2 -0.04 0.00 -0.60 -0.04 1.46 0.79 1u86A15 LYS 6 HG3 -0.04 0.05 -0.21 -0.04 1.46 1.22 1u86A15 LYS 6 HD2 -0.08 -0.01 -0.70 -0.04 1.69 0.86 1u86A15 LYS 6 HD3 -0.07 -0.00 -0.44 -0.04 1.68 1.13 1u86A15 LYS 6 HE2 -0.07 -0.09 -0.14 -0.04 2.99 2.65 1u86A15 LYS 6 HE3 -0.06 0.15 -0.22 -0.04 2.99 2.82 1u86A15 PRO 7 HA 0.11 0.13 0.46 -0.51 4.44 4.63 1u86A15 PRO 7 HB2 0.27 0.02 0.01 -0.04 2.28 2.54 1u86A15 PRO 7 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 1u86A15 PRO 7 HG2 -0.45 0.02 0.10 -0.04 2.03 1.65 1u86A15 PRO 7 HG3 -0.12 0.06 0.09 -0.04 2.03 2.02 1u86A15 PRO 7 HD2 -0.17 0.17 0.24 -0.04 3.68 3.88 1u86A15 PRO 7 HD3 -0.07 0.22 0.22 -0.04 3.65 3.97 1u86A15 PHE 8 H 0.16 0.27 -0.13 -0.55 8.34 8.09 1u86A15 PHE 8 HA 0.08 0.20 0.58 -0.75 4.62 4.72 1u86A15 PHE 8 HB2 0.15 0.26 -0.15 -0.04 3.15 3.37 1u86A15 PHE 8 HB3 0.11 -0.06 -0.04 -0.04 3.06 3.03 1u86A15 PHE 8 HD2 0.06 -0.12 -0.75 -0.04 7.28 6.43 1u86A15 PHE 8 HE2 0.03 -0.07 -0.11 -0.04 7.38 7.18 1u86A15 PHE 8 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1u86A15 GLN 9 H 0.19 0.40 -0.67 -0.55 8.47 7.85 1u86A15 GLN 9 HA 0.18 -0.10 0.66 -0.75 4.36 4.35 1u86A15 GLN 9 HB2 0.10 0.16 0.08 -0.04 2.15 2.45 1u86A15 GLN 9 HB3 0.11 -0.01 -0.05 -0.04 2.02 2.02 1u86A15 GLN 9 HG2 0.09 0.31 0.25 -0.04 2.40 3.01 1u86A15 GLN 9 HG3 0.06 -0.08 0.07 -0.04 2.39 2.40 1u86A15 GLN 9 HE21 0.11 0.28 -0.02 -0.04 6.97 7.30 1u86A15 GLN 9 HE22 0.07 -0.09 -0.03 -0.04 7.69 7.60 1u86A15 CYS 10 H 0.24 0.45 -0.07 -0.55 8.50 8.57 1u86A15 CYS 10 HA 0.23 0.07 0.48 -0.75 4.58 4.62 1u86A15 CYS 10 HB2 0.44 0.03 0.01 -0.04 2.97 3.41 1u86A15 CYS 10 HB3 0.34 -0.17 0.18 -0.04 2.97 3.29 1u86A15 THR 11 H 0.19 0.16 0.16 -0.55 8.28 8.25 1u86A15 THR 11 HA 0.09 0.21 0.54 -0.75 4.39 4.48 1u86A15 THR 11 HB 0.07 -0.02 0.10 -0.04 4.32 4.43 1u86A15 THR 11 HG23 0.03 0.01 0.05 -0.04 1.22 1.28 1u86A15 TRP 12 H 0.30 -0.02 -0.51 -0.55 7.97 7.20 1u86A15 TRP 12 HA -0.11 0.23 0.67 -0.75 4.62 4.66 1u86A15 TRP 12 HB2 -0.41 0.01 0.07 -0.04 3.23 2.86 1u86A15 TRP 12 HB3 -0.21 -0.15 0.10 -0.04 3.23 2.93 1u86A15 TRP 12 HD1 -0.15 -0.16 -0.11 -0.04 7.22 6.77 1u86A15 TRP 12 HE1 -0.07 0.05 -0.00 -0.04 10.20 10.14 1u86A15 TRP 12 HE3 -0.19 -0.06 -0.04 -0.04 7.59 7.25 1u86A15 TRP 12 HZ2 -0.03 0.06 -0.01 -0.04 7.44 7.41 1u86A15 TRP 12 HZ3 -0.05 -0.00 -0.04 -0.04 7.13 7.00 1u86A15 TRP 12 HH2 -0.02 0.01 -0.09 -0.04 7.19 7.05 1u86A15 PRO 13 HA -0.03 0.14 0.37 -0.51 4.44 4.41 1u86A15 PRO 13 HB2 -0.17 -0.01 0.06 -0.04 2.28 2.12 1u86A15 PRO 13 HB3 -0.11 0.06 0.07 -0.04 2.02 2.00 1u86A15 PRO 13 HG2 -0.35 0.03 0.11 -0.04 2.03 1.78 1u86A15 PRO 13 HG3 -0.21 0.11 0.11 -0.04 2.03 1.99 1u86A15 PRO 13 HD2 -1.06 0.04 0.25 -0.04 3.68 2.87 1u86A15 PRO 13 HD3 -0.49 0.36 0.39 -0.04 3.65 3.87 1u86A15 ASP 14 H -0.09 0.13 -0.04 -0.55 8.40 7.84 1u86A15 ASP 14 HA 0.07 0.12 0.40 -0.75 4.63 4.46 1u86A15 ASP 14 HB2 0.09 -0.01 0.08 -0.04 2.71 2.83 1u86A15 ASP 14 HB3 0.36 -0.03 -0.01 -0.04 2.70 2.99 1u86A15 CYS 15 H 0.32 -0.07 -0.80 -0.55 8.50 7.40 1u86A15 CYS 15 HA 0.22 0.19 0.70 -0.75 4.58 4.94 1u86A15 CYS 15 HB2 0.41 0.03 -0.07 -0.04 2.97 3.31 1u86A15 CYS 15 HB3 0.41 -0.11 0.05 -0.04 2.97 3.28 1u86A15 ASP 16 H 0.24 0.34 0.11 -0.55 8.40 8.53 1u86A15 ASP 16 HA 0.13 0.12 0.38 -0.75 4.63 4.51 1u86A15 ASP 16 HB2 0.08 0.07 -0.24 -0.04 2.71 2.58 1u86A15 ASP 16 HB3 0.07 0.07 0.27 -0.04 2.70 3.07 1u86A15 ARG 17 H 0.24 -0.03 0.09 -0.55 8.46 8.21 1u86A15 ARG 17 HA 0.02 0.29 0.80 -0.75 4.34 4.70 1u86A15 ARG 17 HB2 0.33 -0.08 0.04 -0.04 1.90 2.15 1u86A15 ARG 17 HB3 0.02 -0.04 0.02 -0.04 1.80 1.76 1u86A15 ARG 17 HG2 0.10 -0.02 -0.06 -0.04 1.67 1.66 1u86A15 ARG 17 HG3 -0.17 0.00 0.03 -0.04 1.67 1.49 1u86A15 ARG 17 HD2 0.13 -0.04 -0.82 -0.04 3.22 2.45 1u86A15 ARG 17 HD3 0.16 -0.01 -0.17 -0.04 3.22 3.16 1u86A15 SER 18 H -0.28 0.26 0.13 -0.55 8.46 8.02 1u86A15 SER 18 HA 0.12 0.00 0.71 -0.75 4.49 4.57 1u86A15 SER 18 HB2 -0.04 0.01 -0.03 -0.04 3.95 3.85 1u86A15 SER 18 HB3 0.03 0.06 0.08 -0.04 3.93 4.05 1u86A15 PHE 19 H 0.31 0.59 -0.06 -0.55 8.34 8.63 1u86A15 PHE 19 HA 0.02 0.22 1.02 -0.75 4.62 5.12 1u86A15 PHE 19 HB2 0.19 0.26 0.06 -0.04 3.15 3.62 1u86A15 PHE 19 HB3 0.16 -0.27 0.10 -0.04 3.06 3.02 1u86A15 PHE 19 HD2 0.05 -0.01 -0.07 -0.04 7.28 7.21 1u86A15 PHE 19 HE2 -0.37 0.00 -0.09 -0.04 7.38 6.88 1u86A15 PHE 19 HZ -0.80 0.06 -0.09 -0.04 7.32 6.45 1u86A15 SER 20 H 0.18 0.03 0.23 -0.55 8.46 8.36 1u86A15 SER 20 HA -0.41 0.21 0.88 -0.75 4.49 4.42 1u86A15 SER 20 HB2 -0.10 0.01 0.05 -0.04 3.95 3.87 1u86A15 SER 20 HB3 -0.14 0.09 0.04 -0.04 3.93 3.89 1u86A15 ARG 21 H 0.30 -0.08 0.17 -0.55 8.46 8.30 1u86A15 ARG 21 HA 0.16 0.24 0.91 -0.75 4.34 4.90 1u86A15 ARG 21 HB2 0.21 -0.04 0.22 -0.04 1.90 2.25 1u86A15 ARG 21 HB3 -0.00 -0.07 0.08 -0.04 1.80 1.77 1u86A15 ARG 21 HG2 -0.21 0.08 0.03 -0.04 1.67 1.53 1u86A15 ARG 21 HG3 -0.02 0.12 -0.03 -0.04 1.67 1.70 1u86A15 ARG 21 HD2 0.01 0.13 -0.02 -0.04 3.22 3.30 1u86A15 ARG 21 HD3 0.14 -0.31 0.12 -0.04 3.22 3.13 1u86A15 SER 22 H 0.29 0.31 0.18 -0.55 8.46 8.70 1u86A15 SER 22 HA -0.10 0.16 0.38 -0.75 4.49 4.17 1u86A15 SER 22 HB2 -0.04 0.05 -0.02 -0.04 3.95 3.90 1u86A15 SER 22 HB3 -0.29 0.09 0.07 -0.04 3.93 3.76 1u86A15 ASP 23 H 0.06 0.09 -0.12 -0.55 8.40 7.88 1u86A15 ASP 23 HA -0.00 0.21 0.58 -0.75 4.63 4.67 1u86A15 ASP 23 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 1u86A15 ASP 23 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 1u86A15 HIS 24 H 0.09 0.08 -0.56 -0.55 8.41 7.49 1u86A15 HIS 24 HA -0.07 0.24 0.75 -0.75 4.63 4.80 1u86A15 HIS 24 HB2 0.08 -0.09 0.14 -0.04 3.26 3.35 1u86A15 HIS 24 HB3 0.02 0.08 0.04 -0.04 3.20 3.29 1u86A15 HIS 24 HD2 0.20 0.02 0.03 -0.04 6.97 7.17 1u86A15 HIS 24 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 1u86A15 LEU 25 H -0.21 0.47 0.04 -0.55 8.37 8.12 1u86A15 LEU 25 HA -1.00 0.07 0.29 -0.75 4.35 2.96 1u86A15 LEU 25 HB2 -0.65 0.00 0.03 -0.04 1.64 0.98 1u86A15 LEU 25 HB3 -0.13 0.11 0.11 -0.04 1.64 1.69 1u86A15 LEU 25 HG -0.08 0.00 -0.14 -0.04 1.64 1.38 1u86A15 LEU 25 HD13 0.13 0.02 -0.22 -0.04 0.93 0.82 1u86A15 LEU 25 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.69 1u86A15 ALA 26 H -0.12 -0.05 -0.95 -0.55 8.40 6.73 1u86A15 ALA 26 HA -0.06 0.18 0.60 -0.75 4.34 4.30 1u86A15 ALA 26 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1u86A15 LEU 27 H -0.06 0.27 -0.16 -0.55 8.37 7.87 1u86A15 LEU 27 HA -0.07 0.09 0.49 -0.75 4.35 4.11 1u86A15 LEU 27 HB2 -0.06 -0.00 0.12 -0.04 1.64 1.66 1u86A15 LEU 27 HB3 -0.03 0.09 0.19 -0.04 1.64 1.86 1u86A15 LEU 27 HG -0.12 0.04 0.22 -0.04 1.64 1.74 1u86A15 LEU 27 HD13 -0.12 -0.01 -0.17 -0.04 0.93 0.59 1u86A15 LEU 27 HD23 0.00 0.07 0.09 -0.04 0.89 1.00 1u86A15 HIS 28 H -0.11 0.64 -0.05 -0.55 8.41 8.35 1u86A15 HIS 28 HA -0.23 0.06 0.35 -0.75 4.63 4.06 1u86A15 HIS 28 HB2 -0.19 -0.02 0.05 -0.04 3.26 3.06 1u86A15 HIS 28 HB3 -0.47 0.07 0.07 -0.04 3.20 2.82 1u86A15 HIS 28 HD2 0.01 0.04 -0.23 -0.04 6.97 6.75 1u86A15 HIS 28 HE1 0.07 0.05 -0.06 -0.04 7.75 7.76 1u86A15 ARG 29 H -0.08 0.15 -0.78 -0.55 8.46 7.19 1u86A15 ARG 29 HA -0.03 0.08 0.55 -0.75 4.34 4.18 1u86A15 ARG 29 HB2 0.00 0.22 0.19 -0.04 1.90 2.27 1u86A15 ARG 29 HB3 0.06 -0.04 0.06 -0.04 1.80 1.84 1u86A15 ARG 29 HG2 0.32 -0.09 -0.02 -0.04 1.67 1.84 1u86A15 ARG 29 HG3 0.16 0.22 0.08 -0.04 1.67 2.09 1u86A15 ARG 29 HD2 0.19 -0.15 0.06 -0.04 3.22 3.28 1u86A15 ARG 29 HD3 0.11 0.06 0.03 -0.04 3.22 3.39 1u86A15 LYS 30 H -0.12 0.25 -0.27 -0.55 8.42 7.73 1u86A15 LYS 30 HA -0.07 0.06 0.47 -0.75 4.32 4.03 1u86A15 LYS 30 HB2 -0.08 0.05 0.28 -0.04 1.87 2.08 1u86A15 LYS 30 HB3 -0.08 -0.01 0.01 -0.04 1.79 1.68 1u86A15 LYS 30 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.39 1u86A15 LYS 30 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.43 1u86A15 LYS 30 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.56 1u86A15 LYS 30 HD3 -0.05 0.18 -0.13 -0.04 1.68 1.64 1u86A15 LYS 30 HE2 -0.03 -0.05 -0.07 -0.04 2.99 2.79 1u86A15 LYS 30 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 1u86A15 ARG 31 H -0.22 0.53 -0.15 -0.55 8.46 8.07 1u86A15 ARG 31 HA -0.16 0.05 0.40 -0.75 4.34 3.87 1u86A15 ARG 31 HB2 -0.18 -0.02 0.12 -0.04 1.90 1.78 1u86A15 ARG 31 HB3 -0.18 0.03 0.10 -0.04 1.80 1.71 1u86A15 ARG 31 HG2 -0.44 0.16 0.07 -0.04 1.67 1.42 1u86A15 ARG 31 HG3 -0.47 0.01 -0.27 -0.04 1.67 0.89 1u86A15 ARG 31 HD2 -0.18 -0.06 -0.02 -0.04 3.22 2.92 1u86A15 ARG 31 HD3 -0.24 -0.01 -0.02 -0.04 3.22 2.90 1u86A15 HIS 32 H -0.34 0.22 -1.00 -0.55 8.41 6.74 1u86A15 HIS 32 HA -0.64 0.08 0.44 -0.75 4.63 3.76 1u86A15 HIS 32 HB2 -0.77 0.34 0.16 -0.04 3.26 2.95 1u86A15 HIS 32 HB3 -2.21 -0.04 -0.02 -0.04 3.20 0.88 1u86A15 HIS 32 HD2 -0.44 -0.08 0.00 -0.04 6.97 6.41 1u86A15 HIS 32 HE1 -0.29 -0.00 -0.05 -0.04 7.75 7.36 1u86A15 MET 33 H -0.18 0.35 -0.23 -0.55 8.47 7.86 1u86A15 MET 33 HA 0.04 0.08 0.46 -0.75 4.52 4.34 1u86A15 MET 33 HB2 -0.02 -0.01 0.01 -0.04 2.15 2.08 1u86A15 MET 33 HB3 0.04 -0.04 0.08 -0.04 2.03 2.07 1u86A15 MET 33 HG2 0.07 -0.04 0.03 -0.04 2.63 2.65 1u86A15 MET 33 HG3 -0.07 0.15 0.17 -0.04 2.56 2.77 1u86A15 MET 33 HE3 0.05 -0.01 0.01 -0.04 2.10 2.11 1u86A15 LEU 34 H -0.13 0.11 -0.74 -0.55 8.37 7.07 1u86A15 LEU 34 HA -0.08 0.06 0.23 -0.75 4.35 3.81 1u86A15 LEU 34 HB2 -0.01 0.08 -0.43 -0.04 1.64 1.23 1u86A15 LEU 34 HB3 -0.02 -0.06 0.23 -0.04 1.64 1.76 1u86A15 LEU 34 HG -0.07 0.03 0.05 -0.04 1.64 1.61 1u86A15 LEU 34 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1u86A15 LEU 34 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.82 1u86A15 VAL 35 H -0.05 0.11 -0.20 -0.55 8.24 7.55 1u86A15 VAL 35 HA -0.02 0.27 0.70 -0.75 4.13 4.34 1u86A15 VAL 35 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 1u86A15 VAL 35 HG13 0.00 0.05 -0.21 -0.04 0.97 0.77 1u86A15 VAL 35 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83