============================================================================= 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 -1.945 0.533 4.867 -99.200 -91.000 PHE 14 1.000 -1.220 -4.906 0.003 -99.200 -91.000 HIS 16 0.900 8.139 -2.278 0.526 -99.200 -91.000 TRP 21 1.040 -1.191 -5.628 11.405 -99.200 -91.000 TRP6 21 1.020 -0.900 -3.729 12.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA1 CYS 1 HA -0.22 -0.09 0.14 -0.75 4.58 3.66 1v6rA1 CYS 1 HB2 -0.19 0.07 0.04 -0.04 2.97 2.85 1v6rA1 CYS 1 HB3 0.06 -0.03 0.11 -0.04 2.97 3.07 1v6rA1 SER 2 H -0.03 0.09 -0.16 -0.55 8.46 7.82 1v6rA1 SER 2 HA -0.01 0.02 0.40 -0.75 4.49 4.14 1v6rA1 SER 2 HB2 0.00 -0.07 0.00 -0.04 3.95 3.85 1v6rA1 SER 2 HB3 0.00 0.17 0.13 -0.04 3.93 4.19 1v6rA1 CYS 3 H -0.02 0.17 0.02 -0.55 8.50 8.13 1v6rA1 CYS 3 HA 0.04 0.22 0.89 -0.75 4.58 4.97 1v6rA1 CYS 3 HB2 0.02 0.20 -0.05 -0.04 2.97 3.10 1v6rA1 CYS 3 HB3 -0.05 -0.00 -0.17 -0.04 2.97 2.71 1v6rA1 SER 4 H 0.01 0.12 0.08 -0.55 8.46 8.13 1v6rA1 SER 4 HA -0.00 0.10 0.36 -0.75 4.49 4.19 1v6rA1 SER 4 HB2 0.00 0.05 0.12 -0.04 3.95 4.08 1v6rA1 SER 4 HB3 -0.01 -0.10 0.17 -0.04 3.93 3.95 1v6rA1 SER 5 H -0.03 0.06 -0.13 -0.55 8.46 7.81 1v6rA1 SER 5 HA -0.03 0.28 0.93 -0.75 4.49 4.92 1v6rA1 SER 5 HB2 -0.03 0.12 0.03 -0.04 3.95 4.03 1v6rA1 SER 5 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.84 1v6rA1 LEU 6 H -0.04 0.28 0.05 -0.55 8.37 8.11 1v6rA1 LEU 6 HA -0.07 0.06 0.28 -0.75 4.35 3.86 1v6rA1 LEU 6 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.64 1v6rA1 LEU 6 HB3 -0.05 0.07 -0.00 -0.04 1.64 1.61 1v6rA1 LEU 6 HG -0.05 0.01 0.02 -0.04 1.64 1.58 1v6rA1 LEU 6 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.79 1v6rA1 LEU 6 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.84 1v6rA1 MET 7 H -0.06 -0.05 -0.59 -0.55 8.47 7.23 1v6rA1 MET 7 HA -0.07 0.19 0.59 -0.75 4.52 4.48 1v6rA1 MET 7 HB2 -0.04 0.00 0.02 -0.04 2.15 2.09 1v6rA1 MET 7 HB3 -0.05 -0.07 -0.02 -0.04 2.03 1.85 1v6rA1 MET 7 HG2 -0.05 -0.05 -0.09 -0.04 2.63 2.40 1v6rA1 MET 7 HG3 -0.06 0.09 0.18 -0.04 2.56 2.74 1v6rA1 MET 7 HE3 -0.03 0.01 0.01 -0.04 2.10 2.04 1v6rA1 ASP 8 H -0.10 0.40 -0.36 -0.55 8.40 7.79 1v6rA1 ASP 8 HA -0.10 0.03 0.28 -0.75 4.63 4.08 1v6rA1 ASP 8 HB2 -0.10 0.16 0.11 -0.04 2.71 2.83 1v6rA1 ASP 8 HB3 -0.20 -0.12 -0.16 -0.04 2.70 2.17 1v6rA1 LYS 9 H -0.19 -0.03 0.13 -0.55 8.42 7.77 1v6rA1 LYS 9 HA -0.34 0.38 0.91 -0.75 4.32 4.52 1v6rA1 LYS 9 HB2 -0.14 -0.20 0.25 -0.04 1.87 1.74 1v6rA1 LYS 9 HB3 -0.14 0.10 0.08 -0.04 1.79 1.80 1v6rA1 LYS 9 HG2 -0.10 -0.10 -0.08 -0.04 1.46 1.13 1v6rA1 LYS 9 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 1v6rA1 LYS 9 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1v6rA1 LYS 9 HD3 -0.08 0.01 0.02 -0.04 1.68 1.58 1v6rA1 LYS 9 HE2 -0.16 0.14 -0.00 -0.04 2.99 2.93 1v6rA1 LYS 9 HE3 -0.11 -0.16 -0.52 -0.04 2.99 2.15 1v6rA1 GLU 10 H -0.23 0.16 0.19 -0.55 8.60 8.17 1v6rA1 GLU 10 HA -0.42 0.18 0.54 -0.75 4.29 3.83 1v6rA1 GLU 10 HB2 -0.08 0.01 0.04 -0.04 2.09 2.02 1v6rA1 GLU 10 HB3 0.06 0.08 0.09 -0.04 1.99 2.17 1v6rA1 GLU 10 HG2 0.03 0.06 0.06 -0.04 2.34 2.44 1v6rA1 GLU 10 HG3 -0.05 -0.07 0.16 -0.04 2.34 2.35 1v6rA1 CYS 11 H -0.35 0.01 -0.09 -0.55 8.50 7.52 1v6rA1 CYS 11 HA -0.85 0.14 0.37 -0.75 4.58 3.49 1v6rA1 CYS 11 HB2 -0.09 0.01 0.11 -0.04 2.97 2.96 1v6rA1 CYS 11 HB3 -0.17 0.01 -0.05 -0.04 2.97 2.72 1v6rA1 VAL 12 H -0.59 0.04 -1.12 -0.55 8.24 6.02 1v6rA1 VAL 12 HA -0.25 0.08 0.40 -0.75 4.13 3.60 1v6rA1 VAL 12 HB -0.56 0.26 -0.17 -0.04 2.12 1.61 1v6rA1 VAL 12 HG13 -0.22 -0.00 -0.13 -0.04 0.97 0.58 1v6rA1 VAL 12 HG23 -0.20 -0.07 -0.34 -0.04 0.95 0.30 1v6rA1 TYR 13 H -0.84 0.26 -0.19 -0.55 8.29 6.97 1v6rA1 TYR 13 HA -0.14 0.08 0.24 -0.75 4.56 3.98 1v6rA1 TYR 13 HB2 -0.32 0.12 0.08 -0.04 3.06 2.90 1v6rA1 TYR 13 HB3 -0.12 -0.13 0.02 -0.04 2.98 2.71 1v6rA1 TYR 13 HD2 -0.15 0.08 -0.06 -0.04 7.15 6.99 1v6rA1 TYR 13 HE2 -0.08 0.03 -0.03 -0.04 6.85 6.72 1v6rA1 PHE 14 H -0.59 0.21 -0.72 -0.55 8.34 6.68 1v6rA1 PHE 14 HA -0.02 0.05 0.39 -0.75 4.62 4.29 1v6rA1 PHE 14 HB2 -0.07 0.12 -0.05 -0.04 3.15 3.11 1v6rA1 PHE 14 HB3 -0.05 0.01 0.03 -0.04 3.06 3.01 1v6rA1 PHE 14 HD2 -0.00 -0.00 -0.10 -0.04 7.28 7.14 1v6rA1 PHE 14 HE2 0.03 -0.06 -0.07 -0.04 7.38 7.23 1v6rA1 PHE 14 HZ 0.03 -0.07 -0.12 -0.04 7.32 7.12 1v6rA1 CYS 15 H -0.09 0.38 -0.45 -0.55 8.50 7.79 1v6rA1 CYS 15 HA -0.50 0.11 0.52 -0.75 4.58 3.96 1v6rA1 CYS 15 HB2 -0.12 0.08 0.07 -0.04 2.97 2.96 1v6rA1 CYS 15 HB3 -0.11 0.03 0.08 -0.04 2.97 2.93 1v6rA1 HIS 16 H -0.11 0.26 -0.93 -0.55 8.41 7.09 1v6rA1 HIS 16 HA 0.02 -0.03 0.27 -0.75 4.63 4.14 1v6rA1 HIS 16 HB2 0.01 0.17 0.43 -0.04 3.26 3.84 1v6rA1 HIS 16 HB3 0.01 -0.10 0.18 -0.04 3.20 3.24 1v6rA1 HIS 16 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 1v6rA1 HIS 16 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 1v6rA1 LEU 17 H 0.07 0.22 -0.15 -0.55 8.37 7.96 1v6rA1 LEU 17 HA 0.05 0.21 0.75 -0.75 4.35 4.61 1v6rA1 LEU 17 HB2 0.06 0.02 -0.25 -0.04 1.64 1.43 1v6rA1 LEU 17 HB3 0.08 -0.01 0.00 -0.04 1.64 1.68 1v6rA1 LEU 17 HG 0.01 0.06 -0.20 -0.04 1.64 1.47 1v6rA1 LEU 17 HD13 -0.06 -0.03 -0.24 -0.04 0.93 0.57 1v6rA1 LEU 17 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1v6rA1 ASP 18 H 0.01 0.24 -0.33 -0.55 8.40 7.77 1v6rA1 ASP 18 HA -0.13 -0.01 0.28 -0.75 4.63 4.02 1v6rA1 ASP 18 HB2 -0.06 -0.01 -0.00 -0.04 2.71 2.60 1v6rA1 ASP 18 HB3 -0.04 0.08 -0.24 -0.04 2.70 2.45 1v6rA1 ILE 19 H -0.21 0.03 -0.10 -0.55 8.25 7.43 1v6rA1 ILE 19 HA -1.07 0.03 0.36 -0.75 4.18 2.74 1v6rA1 ILE 19 HB -0.23 -0.02 -0.01 -0.04 1.89 1.59 1v6rA1 ILE 19 HG12 -0.46 -0.01 0.08 -0.04 1.49 1.06 1v6rA1 ILE 19 HG13 -0.97 -0.09 -0.18 -0.04 1.21 -0.08 1v6rA1 ILE 19 HG23 0.01 0.01 -0.00 -0.04 0.93 0.90 1v6rA1 ILE 19 HD13 -0.18 0.01 -0.03 -0.04 0.88 0.64 1v6rA1 ILE 20 H -1.60 0.14 0.12 -0.55 8.25 6.36 1v6rA1 ILE 20 HA -0.97 0.15 0.91 -0.75 4.18 3.52 1v6rA1 ILE 20 HB -0.37 -0.02 0.22 -0.04 1.89 1.68 1v6rA1 ILE 20 HG12 -0.42 0.32 -0.10 -0.04 1.49 1.25 1v6rA1 ILE 20 HG13 -0.14 -0.05 0.01 -0.04 1.21 0.99 1v6rA1 ILE 20 HG23 0.11 -0.02 0.01 -0.04 0.93 0.99 1v6rA1 ILE 20 HD13 -0.31 0.02 -0.10 -0.04 0.88 0.46 1v6rA1 TRP 21 H -1.12 0.20 -0.22 -0.55 7.97 6.29 1v6rA1 TRP 21 HA -0.01 0.05 0.17 -0.75 4.62 4.08 1v6rA1 TRP 21 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 1v6rA1 TRP 21 HB3 0.01 0.00 0.02 -0.04 3.23 3.22 1v6rA1 TRP 21 HD1 0.01 -0.00 -0.01 -0.04 7.22 7.17 1v6rA1 TRP 21 HE1 -0.01 0.00 -0.00 -0.04 10.20 10.15 1v6rA1 TRP 21 HE3 -0.05 -0.01 -0.37 -0.04 7.59 7.12 1v6rA1 TRP 21 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.38 1v6rA1 TRP 21 HZ3 -0.05 0.01 -0.04 -0.04 7.13 7.02 1v6rA1 TRP 21 HH2 -0.03 0.00 -0.00 -0.04 7.19 7.12