============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 -2.086 0.079 4.588 -99.200 -91.000 PHE 14 1.000 -0.197 -4.499 -0.548 -99.200 -91.000 HIS 16 0.900 8.562 -0.398 0.732 -99.200 -91.000 TRP 21 1.040 -0.397 -6.368 10.793 -99.200 -91.000 TRP6 21 1.020 -0.546 -4.569 12.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA16 CYS 1 HA -0.07 0.07 0.08 -0.75 4.58 3.92 1v6rA16 CYS 1 HB2 -0.33 0.05 0.04 -0.04 2.97 2.69 1v6rA16 CYS 1 HB3 -0.04 -0.02 -0.02 -0.04 2.97 2.85 1v6rA16 SER 2 H 0.04 0.07 -0.20 -0.55 8.46 7.82 1v6rA16 SER 2 HA 0.01 0.04 0.39 -0.75 4.49 4.18 1v6rA16 SER 2 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.92 1v6rA16 SER 2 HB3 -0.00 0.28 -0.26 -0.04 3.93 3.90 1v6rA16 CYS 3 H 0.03 0.24 0.06 -0.55 8.50 8.28 1v6rA16 CYS 3 HA 0.15 0.18 0.82 -0.75 4.58 4.98 1v6rA16 CYS 3 HB2 0.18 0.26 -0.03 -0.04 2.97 3.33 1v6rA16 CYS 3 HB3 0.02 -0.06 -0.17 -0.04 2.97 2.71 1v6rA16 SER 4 H 0.05 0.12 0.09 -0.55 8.46 8.17 1v6rA16 SER 4 HA 0.01 0.11 0.40 -0.75 4.49 4.26 1v6rA16 SER 4 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1v6rA16 SER 4 HB3 0.00 -0.10 0.18 -0.04 3.93 3.97 1v6rA16 SER 5 H -0.02 0.07 -0.09 -0.55 8.46 7.87 1v6rA16 SER 5 HA -0.02 0.27 0.85 -0.75 4.49 4.83 1v6rA16 SER 5 HB2 -0.02 0.13 0.04 -0.04 3.95 4.05 1v6rA16 SER 5 HB3 -0.02 -0.02 -0.05 -0.04 3.93 3.80 1v6rA16 LEU 6 H -0.03 0.27 0.03 -0.55 8.37 8.10 1v6rA16 LEU 6 HA -0.06 0.06 0.27 -0.75 4.35 3.86 1v6rA16 LEU 6 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 1v6rA16 LEU 6 HB3 -0.03 0.07 -0.00 -0.04 1.64 1.63 1v6rA16 LEU 6 HG -0.04 0.01 0.03 -0.04 1.64 1.59 1v6rA16 LEU 6 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1v6rA16 LEU 6 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 1v6rA16 MET 7 H -0.04 -0.06 -0.68 -0.55 8.47 7.15 1v6rA16 MET 7 HA -0.04 0.18 0.58 -0.75 4.52 4.49 1v6rA16 MET 7 HB2 -0.03 -0.00 0.02 -0.04 2.15 2.10 1v6rA16 MET 7 HB3 -0.03 -0.07 -0.02 -0.04 2.03 1.87 1v6rA16 MET 7 HG2 -0.03 -0.05 -0.08 -0.04 2.63 2.43 1v6rA16 MET 7 HG3 -0.03 0.09 0.19 -0.04 2.56 2.77 1v6rA16 MET 7 HE3 -0.02 0.01 0.02 -0.04 2.10 2.08 1v6rA16 ASP 8 H -0.08 0.43 -0.32 -0.55 8.40 7.89 1v6rA16 ASP 8 HA -0.08 0.06 0.32 -0.75 4.63 4.18 1v6rA16 ASP 8 HB2 -0.09 0.12 0.13 -0.04 2.71 2.83 1v6rA16 ASP 8 HB3 -0.19 -0.15 -0.05 -0.04 2.70 2.27 1v6rA16 LYS 9 H -0.19 -0.05 0.11 -0.55 8.42 7.73 1v6rA16 LYS 9 HA -0.21 0.38 0.92 -0.75 4.32 4.66 1v6rA16 LYS 9 HB2 -0.16 -0.20 0.23 -0.04 1.87 1.70 1v6rA16 LYS 9 HB3 -0.10 0.11 0.08 -0.04 1.79 1.84 1v6rA16 LYS 9 HG2 -0.09 -0.13 -0.07 -0.04 1.46 1.13 1v6rA16 LYS 9 HG3 -0.05 0.04 0.00 -0.04 1.46 1.40 1v6rA16 LYS 9 HD2 -0.08 0.37 -0.63 -0.04 1.69 1.31 1v6rA16 LYS 9 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 1v6rA16 LYS 9 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.89 1v6rA16 LYS 9 HE3 -0.05 0.05 0.10 -0.04 2.99 3.06 1v6rA16 GLU 10 H -0.33 0.17 0.20 -0.55 8.60 8.10 1v6rA16 GLU 10 HA -1.65 0.18 0.52 -0.75 4.29 2.59 1v6rA16 GLU 10 HB2 -0.19 -0.04 0.19 -0.04 2.09 2.01 1v6rA16 GLU 10 HB3 -0.18 0.05 -0.00 -0.04 1.99 1.82 1v6rA16 GLU 10 HG2 0.16 0.04 0.07 -0.04 2.34 2.56 1v6rA16 GLU 10 HG3 -0.03 0.01 0.07 -0.04 2.34 2.34 1v6rA16 CYS 11 H -0.40 -0.00 -0.11 -0.55 8.50 7.45 1v6rA16 CYS 11 HA -0.89 0.17 0.44 -0.75 4.58 3.56 1v6rA16 CYS 11 HB2 -0.09 0.04 0.11 -0.04 2.97 2.99 1v6rA16 CYS 11 HB3 -0.18 -0.01 0.00 -0.04 2.97 2.74 1v6rA16 VAL 12 H -0.64 0.10 -1.02 -0.55 8.24 6.14 1v6rA16 VAL 12 HA -0.23 0.07 0.42 -0.75 4.13 3.63 1v6rA16 VAL 12 HB -0.36 0.31 -0.10 -0.04 2.12 1.93 1v6rA16 VAL 12 HG13 -0.06 -0.00 -0.17 -0.04 0.97 0.69 1v6rA16 VAL 12 HG23 -0.16 -0.04 -0.42 -0.04 0.95 0.29 1v6rA16 TYR 13 H -0.91 0.29 -0.20 -0.55 8.29 6.91 1v6rA16 TYR 13 HA -0.16 0.05 0.17 -0.75 4.56 3.87 1v6rA16 TYR 13 HB2 -0.34 0.10 0.00 -0.04 3.06 2.78 1v6rA16 TYR 13 HB3 -0.15 -0.13 -0.02 -0.04 2.98 2.64 1v6rA16 TYR 13 HD2 -0.15 0.01 -0.02 -0.04 7.15 6.95 1v6rA16 TYR 13 HE2 -0.09 0.04 0.01 -0.04 6.85 6.77 1v6rA16 PHE 14 H -0.73 0.16 -0.91 -0.55 8.34 6.31 1v6rA16 PHE 14 HA -0.01 0.05 0.36 -0.75 4.62 4.27 1v6rA16 PHE 14 HB2 -0.07 0.03 -0.11 -0.04 3.15 2.96 1v6rA16 PHE 14 HB3 -0.04 0.02 0.02 -0.04 3.06 3.01 1v6rA16 PHE 14 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.20 1v6rA16 PHE 14 HE2 0.00 -0.07 0.00 -0.04 7.38 7.28 1v6rA16 PHE 14 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.16 1v6rA16 CYS 15 H -0.07 0.57 -0.31 -0.55 8.50 8.14 1v6rA16 CYS 15 HA -0.48 0.10 0.50 -0.75 4.58 3.95 1v6rA16 CYS 15 HB2 -0.10 0.02 0.09 -0.04 2.97 2.94 1v6rA16 CYS 15 HB3 -0.10 0.02 0.06 -0.04 2.97 2.91 1v6rA16 HIS 16 H -0.08 0.31 -0.91 -0.55 8.41 7.18 1v6rA16 HIS 16 HA 0.01 -0.03 0.27 -0.75 4.63 4.13 1v6rA16 HIS 16 HB2 0.01 0.18 0.44 -0.04 3.26 3.84 1v6rA16 HIS 16 HB3 0.00 -0.10 0.18 -0.04 3.20 3.24 1v6rA16 HIS 16 HD2 0.01 -0.02 -0.05 -0.04 6.97 6.87 1v6rA16 HIS 16 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 1v6rA16 LEU 17 H 0.05 0.23 -0.16 -0.55 8.37 7.94 1v6rA16 LEU 17 HA 0.02 0.22 0.73 -0.75 4.35 4.57 1v6rA16 LEU 17 HB2 0.14 -0.10 -0.32 -0.04 1.64 1.32 1v6rA16 LEU 17 HB3 0.09 0.01 -0.02 -0.04 1.64 1.68 1v6rA16 LEU 17 HG -0.01 -0.00 -0.16 -0.04 1.64 1.43 1v6rA16 LEU 17 HD13 0.02 0.05 -0.26 -0.04 0.93 0.71 1v6rA16 LEU 17 HD23 -0.04 0.07 -0.41 -0.04 0.89 0.47 1v6rA16 ASP 18 H -0.04 0.25 -0.34 -0.55 8.40 7.72 1v6rA16 ASP 18 HA -0.18 -0.00 0.28 -0.75 4.63 3.97 1v6rA16 ASP 18 HB2 -0.20 -0.00 0.04 -0.04 2.71 2.51 1v6rA16 ASP 18 HB3 -0.10 -0.01 -0.04 -0.04 2.70 2.51 1v6rA16 ILE 19 H -0.26 0.05 -0.08 -0.55 8.25 7.41 1v6rA16 ILE 19 HA -1.01 0.03 0.38 -0.75 4.18 2.83 1v6rA16 ILE 19 HB -0.12 -0.01 -0.01 -0.04 1.89 1.72 1v6rA16 ILE 19 HG12 -0.45 -0.01 0.08 -0.04 1.49 1.07 1v6rA16 ILE 19 HG13 -0.92 -0.09 -0.20 -0.04 1.21 -0.04 1v6rA16 ILE 19 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 1v6rA16 ILE 19 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.66 1v6rA16 ILE 20 H -1.26 0.14 0.13 -0.55 8.25 6.71 1v6rA16 ILE 20 HA -0.93 0.16 0.91 -0.75 4.18 3.56 1v6rA16 ILE 20 HB -0.30 -0.02 0.22 -0.04 1.89 1.74 1v6rA16 ILE 20 HG12 -0.49 0.29 -0.14 -0.04 1.49 1.11 1v6rA16 ILE 20 HG13 -0.17 -0.05 -0.00 -0.04 1.21 0.95 1v6rA16 ILE 20 HG23 0.13 -0.02 -0.01 -0.04 0.93 0.99 1v6rA16 ILE 20 HD13 -0.32 0.03 -0.10 -0.04 0.88 0.44 1v6rA16 TRP 21 H -1.06 0.20 -0.21 -0.55 7.97 6.36 1v6rA16 TRP 21 HA 0.07 0.06 0.17 -0.75 4.62 4.17 1v6rA16 TRP 21 HB2 0.03 0.03 0.05 -0.04 3.23 3.29 1v6rA16 TRP 21 HB3 0.05 0.01 0.02 -0.04 3.23 3.27 1v6rA16 TRP 21 HD1 0.03 0.00 -0.01 -0.04 7.22 7.20 1v6rA16 TRP 21 HE1 0.01 0.01 -0.00 -0.04 10.20 10.17 1v6rA16 TRP 21 HE3 -0.02 -0.01 -0.37 -0.04 7.59 7.16 1v6rA16 TRP 21 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 1v6rA16 TRP 21 HZ3 -0.03 0.01 -0.04 -0.04 7.13 7.03 1v6rA16 TRP 21 HH2 -0.02 0.00 -0.00 -0.04 7.19 7.12