============================================================================= 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 -2.004 0.185 4.689 -99.200 -91.000 PHE 14 1.000 -0.487 -4.585 -0.462 -99.200 -91.000 HIS 16 0.900 8.487 -0.750 0.368 -99.200 -91.000 TRP 21 1.040 -0.228 -6.255 10.853 -99.200 -91.000 TRP6 21 1.020 -0.250 -4.441 12.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA4 CYS 1 HA -0.21 -0.07 0.09 -0.75 4.58 3.64 1v6rA4 CYS 1 HB2 0.05 -0.00 0.07 -0.04 2.97 3.05 1v6rA4 CYS 1 HB3 -0.01 -0.05 -0.03 -0.04 2.97 2.84 1v6rA4 SER 2 H 0.01 0.10 -0.24 -0.55 8.46 7.78 1v6rA4 SER 2 HA 0.01 0.08 0.51 -0.75 4.49 4.34 1v6rA4 SER 2 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1v6rA4 SER 2 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.95 1v6rA4 CYS 3 H 0.03 0.25 0.03 -0.55 8.50 8.26 1v6rA4 CYS 3 HA 0.16 0.17 0.77 -0.75 4.58 4.93 1v6rA4 CYS 3 HB2 0.14 0.27 -0.03 -0.04 2.97 3.30 1v6rA4 CYS 3 HB3 0.00 -0.06 -0.20 -0.04 2.97 2.67 1v6rA4 SER 4 H 0.05 0.11 0.08 -0.55 8.46 8.16 1v6rA4 SER 4 HA 0.01 0.11 0.40 -0.75 4.49 4.25 1v6rA4 SER 4 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 1v6rA4 SER 4 HB3 0.00 -0.11 0.18 -0.04 3.93 3.96 1v6rA4 SER 5 H -0.03 0.06 -0.11 -0.55 8.46 7.84 1v6rA4 SER 5 HA -0.02 0.27 0.83 -0.75 4.49 4.81 1v6rA4 SER 5 HB2 -0.02 0.13 0.03 -0.04 3.95 4.05 1v6rA4 SER 5 HB3 -0.03 -0.02 -0.06 -0.04 3.93 3.78 1v6rA4 LEU 6 H -0.03 0.28 0.02 -0.55 8.37 8.10 1v6rA4 LEU 6 HA -0.07 0.06 0.26 -0.75 4.35 3.84 1v6rA4 LEU 6 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 1v6rA4 LEU 6 HB3 -0.04 0.07 -0.01 -0.04 1.64 1.62 1v6rA4 LEU 6 HG -0.05 0.01 0.02 -0.04 1.64 1.59 1v6rA4 LEU 6 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1v6rA4 LEU 6 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.85 1v6rA4 MET 7 H -0.05 -0.06 -0.71 -0.55 8.47 7.11 1v6rA4 MET 7 HA -0.05 0.18 0.58 -0.75 4.52 4.48 1v6rA4 MET 7 HB2 -0.03 -0.00 0.02 -0.04 2.15 2.09 1v6rA4 MET 7 HB3 -0.04 -0.07 -0.02 -0.04 2.03 1.86 1v6rA4 MET 7 HG2 -0.04 -0.05 -0.07 -0.04 2.63 2.44 1v6rA4 MET 7 HG3 -0.04 0.09 0.20 -0.04 2.56 2.77 1v6rA4 MET 7 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1v6rA4 ASP 8 H -0.09 0.49 -0.31 -0.55 8.40 7.95 1v6rA4 ASP 8 HA -0.09 0.06 0.31 -0.75 4.63 4.16 1v6rA4 ASP 8 HB2 -0.10 0.14 0.13 -0.04 2.71 2.84 1v6rA4 ASP 8 HB3 -0.20 -0.17 -0.02 -0.04 2.70 2.27 1v6rA4 LYS 9 H -0.21 -0.09 0.09 -0.55 8.42 7.66 1v6rA4 LYS 9 HA -0.26 0.38 0.88 -0.75 4.32 4.57 1v6rA4 LYS 9 HB2 -0.16 -0.21 0.22 -0.04 1.87 1.68 1v6rA4 LYS 9 HB3 -0.13 0.10 0.08 -0.04 1.79 1.80 1v6rA4 LYS 9 HG2 -0.10 -0.16 -0.32 -0.04 1.46 0.84 1v6rA4 LYS 9 HG3 -0.06 0.01 -0.02 -0.04 1.46 1.35 1v6rA4 LYS 9 HD2 -0.09 0.50 -0.14 -0.04 1.69 1.92 1v6rA4 LYS 9 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 1v6rA4 LYS 9 HE2 -0.04 -0.06 0.02 -0.04 2.99 2.87 1v6rA4 LYS 9 HE3 -0.07 0.01 0.08 -0.04 2.99 2.97 1v6rA4 GLU 10 H -0.29 0.18 0.21 -0.55 8.60 8.14 1v6rA4 GLU 10 HA -1.21 0.18 0.53 -0.75 4.29 3.04 1v6rA4 GLU 10 HB2 -0.05 0.10 0.13 -0.04 2.09 2.23 1v6rA4 GLU 10 HB3 -0.14 -0.04 0.18 -0.04 1.99 1.95 1v6rA4 GLU 10 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.16 1v6rA4 GLU 10 HG3 -0.10 -0.02 -0.02 -0.04 2.34 2.16 1v6rA4 CYS 11 H -0.38 -0.02 -0.09 -0.55 8.50 7.47 1v6rA4 CYS 11 HA -0.98 0.18 0.46 -0.75 4.58 3.49 1v6rA4 CYS 11 HB2 -0.08 0.04 0.11 -0.04 2.97 3.00 1v6rA4 CYS 11 HB3 -0.18 -0.03 0.02 -0.04 2.97 2.74 1v6rA4 VAL 12 H -0.64 0.09 -0.96 -0.55 8.24 6.18 1v6rA4 VAL 12 HA -0.25 0.07 0.40 -0.75 4.13 3.59 1v6rA4 VAL 12 HB -0.45 0.31 -0.10 -0.04 2.12 1.85 1v6rA4 VAL 12 HG13 -0.11 0.00 -0.20 -0.04 0.97 0.63 1v6rA4 VAL 12 HG23 -0.18 -0.03 -0.45 -0.04 0.95 0.24 1v6rA4 TYR 13 H -0.96 0.27 -0.22 -0.55 8.29 6.84 1v6rA4 TYR 13 HA -0.16 0.07 0.16 -0.75 4.56 3.88 1v6rA4 TYR 13 HB2 -0.32 0.10 0.01 -0.04 3.06 2.81 1v6rA4 TYR 13 HB3 -0.14 -0.12 -0.01 -0.04 2.98 2.66 1v6rA4 TYR 13 HD2 -0.15 0.07 -0.01 -0.04 7.15 7.02 1v6rA4 TYR 13 HE2 -0.09 0.02 0.02 -0.04 6.85 6.76 1v6rA4 PHE 14 H -0.70 0.15 -0.91 -0.55 8.34 6.33 1v6rA4 PHE 14 HA -0.03 0.06 0.37 -0.75 4.62 4.26 1v6rA4 PHE 14 HB2 -0.08 0.04 -0.12 -0.04 3.15 2.95 1v6rA4 PHE 14 HB3 -0.05 0.04 0.03 -0.04 3.06 3.03 1v6rA4 PHE 14 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.21 1v6rA4 PHE 14 HE2 0.01 -0.07 0.00 -0.04 7.38 7.29 1v6rA4 PHE 14 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.18 1v6rA4 CYS 15 H -0.09 0.54 -0.31 -0.55 8.50 8.10 1v6rA4 CYS 15 HA -0.47 0.11 0.51 -0.75 4.58 3.98 1v6rA4 CYS 15 HB2 -0.10 0.02 0.09 -0.04 2.97 2.94 1v6rA4 CYS 15 HB3 -0.09 0.03 0.07 -0.04 2.97 2.93 1v6rA4 HIS 16 H -0.13 0.30 -0.92 -0.55 8.41 7.11 1v6rA4 HIS 16 HA 0.02 -0.03 0.27 -0.75 4.63 4.14 1v6rA4 HIS 16 HB2 0.01 0.17 0.43 -0.04 3.26 3.83 1v6rA4 HIS 16 HB3 0.00 -0.10 0.18 -0.04 3.20 3.24 1v6rA4 HIS 16 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.87 1v6rA4 HIS 16 HE1 0.03 -0.00 0.01 -0.04 7.75 7.73 1v6rA4 LEU 17 H 0.05 0.23 -0.19 -0.55 8.37 7.92 1v6rA4 LEU 17 HA 0.04 0.22 0.73 -0.75 4.35 4.58 1v6rA4 LEU 17 HB2 0.12 -0.10 -0.32 -0.04 1.64 1.30 1v6rA4 LEU 17 HB3 0.09 0.01 -0.02 -0.04 1.64 1.67 1v6rA4 LEU 17 HG -0.02 -0.01 -0.16 -0.04 1.64 1.41 1v6rA4 LEU 17 HD13 0.02 0.05 -0.26 -0.04 0.93 0.70 1v6rA4 LEU 17 HD23 -0.04 0.07 -0.40 -0.04 0.89 0.47 1v6rA4 ASP 18 H -0.02 0.25 -0.34 -0.55 8.40 7.74 1v6rA4 ASP 18 HA -0.16 0.00 0.28 -0.75 4.63 4.00 1v6rA4 ASP 18 HB2 -0.09 -0.00 -0.01 -0.04 2.71 2.57 1v6rA4 ASP 18 HB3 -0.10 0.07 -0.24 -0.04 2.70 2.39 1v6rA4 ILE 19 H -0.24 0.05 -0.08 -0.55 8.25 7.43 1v6rA4 ILE 19 HA -1.02 0.02 0.38 -0.75 4.18 2.81 1v6rA4 ILE 19 HB -0.16 -0.02 -0.01 -0.04 1.89 1.66 1v6rA4 ILE 19 HG12 -0.45 -0.01 0.08 -0.04 1.49 1.07 1v6rA4 ILE 19 HG13 -0.94 -0.09 -0.19 -0.04 1.21 -0.06 1v6rA4 ILE 19 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1v6rA4 ILE 19 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.67 1v6rA4 ILE 20 H -1.41 0.13 0.13 -0.55 8.25 6.54 1v6rA4 ILE 20 HA -0.96 0.21 0.91 -0.75 4.18 3.59 1v6rA4 ILE 20 HB -0.36 -0.03 0.22 -0.04 1.89 1.68 1v6rA4 ILE 20 HG12 -0.47 0.29 -0.14 -0.04 1.49 1.13 1v6rA4 ILE 20 HG13 -0.17 -0.05 -0.00 -0.04 1.21 0.96 1v6rA4 ILE 20 HG23 0.11 -0.01 0.01 -0.04 0.93 1.00 1v6rA4 ILE 20 HD13 -0.32 0.02 -0.10 -0.04 0.88 0.44 1v6rA4 TRP 21 H -1.09 0.24 -0.21 -0.55 7.97 6.36 1v6rA4 TRP 21 HA 0.04 0.06 0.17 -0.75 4.62 4.14 1v6rA4 TRP 21 HB2 0.02 0.03 0.05 -0.04 3.23 3.28 1v6rA4 TRP 21 HB3 0.04 0.01 0.02 -0.04 3.23 3.26 1v6rA4 TRP 21 HD1 0.02 -0.00 -0.01 -0.04 7.22 7.19 1v6rA4 TRP 21 HE1 0.00 0.01 -0.00 -0.04 10.20 10.16 1v6rA4 TRP 21 HE3 -0.03 -0.01 -0.37 -0.04 7.59 7.14 1v6rA4 TRP 21 HZ2 -0.02 -0.00 0.00 -0.04 7.44 7.38 1v6rA4 TRP 21 HZ3 -0.04 0.01 -0.04 -0.04 7.13 7.02 1v6rA4 TRP 21 HH2 -0.03 0.00 -0.00 -0.04 7.19 7.12