============================================================================= 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 -2.622 -0.081 4.344 -99.200 -91.000 PHE 14 1.000 -0.714 -4.796 -0.500 -99.200 -91.000 HIS 16 0.900 9.324 -0.429 3.559 -99.200 -91.000 TRP 21 1.040 -1.423 -6.715 9.127 -99.200 -91.000 TRP6 21 1.020 -0.317 -5.998 11.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA18 CYS 1 HA 0.04 -0.07 0.12 -0.75 4.58 3.91 1v6rA18 CYS 1 HB2 0.01 -0.00 0.07 -0.04 2.97 3.01 1v6rA18 CYS 1 HB3 0.02 -0.04 0.01 -0.04 2.97 2.92 1v6rA18 SER 2 H 0.08 0.11 -0.21 -0.55 8.46 7.89 1v6rA18 SER 2 HA 0.03 0.08 0.52 -0.75 4.49 4.37 1v6rA18 SER 2 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.95 1v6rA18 SER 2 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 1v6rA18 CYS 3 H 0.05 0.23 0.02 -0.55 8.50 8.25 1v6rA18 CYS 3 HA 0.12 0.19 0.83 -0.75 4.58 4.97 1v6rA18 CYS 3 HB2 0.17 0.24 -0.02 -0.04 2.97 3.32 1v6rA18 CYS 3 HB3 0.05 -0.06 -0.16 -0.04 2.97 2.75 1v6rA18 SER 4 H 0.05 0.11 0.09 -0.55 8.46 8.17 1v6rA18 SER 4 HA 0.02 0.11 0.40 -0.75 4.49 4.26 1v6rA18 SER 4 HB2 0.02 0.05 0.12 -0.04 3.95 4.09 1v6rA18 SER 4 HB3 0.02 -0.11 0.18 -0.04 3.93 3.98 1v6rA18 SER 5 H -0.00 0.07 -0.11 -0.55 8.46 7.87 1v6rA18 SER 5 HA -0.00 0.26 0.83 -0.75 4.49 4.82 1v6rA18 SER 5 HB2 -0.01 0.13 0.03 -0.04 3.95 4.06 1v6rA18 SER 5 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.79 1v6rA18 LEU 6 H -0.01 0.27 0.03 -0.55 8.37 8.12 1v6rA18 LEU 6 HA -0.02 0.06 0.26 -0.75 4.35 3.90 1v6rA18 LEU 6 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.66 1v6rA18 LEU 6 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 1v6rA18 LEU 6 HG 0.00 0.02 0.03 -0.04 1.64 1.65 1v6rA18 LEU 6 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 1v6rA18 LEU 6 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 1v6rA18 MET 7 H -0.02 -0.06 -0.69 -0.55 8.47 7.15 1v6rA18 MET 7 HA -0.03 0.18 0.58 -0.75 4.52 4.50 1v6rA18 MET 7 HB2 -0.02 -0.00 0.02 -0.04 2.15 2.11 1v6rA18 MET 7 HB3 -0.02 -0.07 -0.02 -0.04 2.03 1.88 1v6rA18 MET 7 HG2 -0.02 -0.05 -0.08 -0.04 2.63 2.44 1v6rA18 MET 7 HG3 -0.02 0.08 0.19 -0.04 2.56 2.77 1v6rA18 MET 7 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 1v6rA18 ASP 8 H -0.06 0.46 -0.31 -0.55 8.40 7.95 1v6rA18 ASP 8 HA -0.06 0.06 0.32 -0.75 4.63 4.20 1v6rA18 ASP 8 HB2 -0.06 0.13 0.12 -0.04 2.71 2.85 1v6rA18 ASP 8 HB3 -0.15 -0.15 -0.07 -0.04 2.70 2.29 1v6rA18 LYS 9 H -0.17 -0.05 0.10 -0.55 8.42 7.75 1v6rA18 LYS 9 HA -0.20 0.38 0.91 -0.75 4.32 4.66 1v6rA18 LYS 9 HB2 -0.13 -0.20 0.22 -0.04 1.87 1.71 1v6rA18 LYS 9 HB3 -0.07 0.10 0.06 -0.04 1.79 1.84 1v6rA18 LYS 9 HG2 -0.07 -0.12 -0.08 -0.04 1.46 1.15 1v6rA18 LYS 9 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.41 1v6rA18 LYS 9 HD2 -0.06 0.36 -0.65 -0.04 1.69 1.30 1v6rA18 LYS 9 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 1v6rA18 LYS 9 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1v6rA18 LYS 9 HE3 -0.03 0.06 0.10 -0.04 2.99 3.07 1v6rA18 GLU 10 H -0.29 0.16 0.19 -0.55 8.60 8.12 1v6rA18 GLU 10 HA -1.37 0.18 0.50 -0.75 4.29 2.85 1v6rA18 GLU 10 HB2 -0.15 -0.04 0.18 -0.04 2.09 2.04 1v6rA18 GLU 10 HB3 -0.13 0.07 -0.01 -0.04 1.99 1.87 1v6rA18 GLU 10 HG2 0.18 0.05 0.05 -0.04 2.34 2.58 1v6rA18 GLU 10 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 1v6rA18 CYS 11 H -0.34 -0.00 -0.11 -0.55 8.50 7.50 1v6rA18 CYS 11 HA -0.50 0.18 0.45 -0.75 4.58 3.95 1v6rA18 CYS 11 HB2 -0.02 0.04 0.10 -0.04 2.97 3.05 1v6rA18 CYS 11 HB3 -0.11 -0.02 0.00 -0.04 2.97 2.80 1v6rA18 VAL 12 H -0.61 0.11 -1.06 -0.55 8.24 6.12 1v6rA18 VAL 12 HA -0.16 0.08 0.44 -0.75 4.13 3.74 1v6rA18 VAL 12 HB -0.38 0.30 -0.10 -0.04 2.12 1.90 1v6rA18 VAL 12 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 1v6rA18 VAL 12 HG23 -0.12 -0.04 -0.42 -0.04 0.95 0.32 1v6rA18 TYR 13 H -0.99 0.28 -0.16 -0.55 8.29 6.88 1v6rA18 TYR 13 HA -0.15 0.09 0.19 -0.75 4.56 3.93 1v6rA18 TYR 13 HB2 -0.45 0.08 -0.01 -0.04 3.06 2.64 1v6rA18 TYR 13 HB3 -0.21 -0.12 -0.01 -0.04 2.98 2.60 1v6rA18 TYR 13 HD2 -0.16 0.01 -0.02 -0.04 7.15 6.94 1v6rA18 TYR 13 HE2 -0.07 -0.03 -0.04 -0.04 6.85 6.67 1v6rA18 PHE 14 H -0.62 0.13 -0.96 -0.55 8.34 6.33 1v6rA18 PHE 14 HA 0.01 0.07 0.41 -0.75 4.62 4.36 1v6rA18 PHE 14 HB2 -0.01 0.08 -0.10 -0.04 3.15 3.07 1v6rA18 PHE 14 HB3 -0.01 0.03 0.02 -0.04 3.06 3.06 1v6rA18 PHE 14 HD2 0.00 0.03 -0.04 -0.04 7.28 7.23 1v6rA18 PHE 14 HE2 0.03 -0.06 -0.02 -0.04 7.38 7.28 1v6rA18 PHE 14 HZ 0.03 -0.05 -0.06 -0.04 7.32 7.20 1v6rA18 CYS 15 H 0.06 0.50 -0.27 -0.55 8.50 8.24 1v6rA18 CYS 15 HA 0.07 0.10 0.50 -0.75 4.58 4.50 1v6rA18 CYS 15 HB2 0.04 -0.00 0.08 -0.04 2.97 3.05 1v6rA18 CYS 15 HB3 0.05 0.03 0.07 -0.04 2.97 3.08 1v6rA18 HIS 16 H 0.13 0.27 -0.97 -0.55 8.41 7.29 1v6rA18 HIS 16 HA 0.00 -0.03 0.26 -0.75 4.63 4.11 1v6rA18 HIS 16 HB2 0.01 0.06 -0.51 -0.04 3.26 2.78 1v6rA18 HIS 16 HB3 -0.00 -0.00 0.38 -0.04 3.20 3.53 1v6rA18 HIS 16 HD2 -0.02 -0.06 0.04 -0.04 6.97 6.88 1v6rA18 HIS 16 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 1v6rA18 LEU 17 H 0.10 0.24 -0.23 -0.55 8.37 7.94 1v6rA18 LEU 17 HA 0.00 0.21 0.72 -0.75 4.35 4.53 1v6rA18 LEU 17 HB2 0.14 -0.08 -0.27 -0.04 1.64 1.39 1v6rA18 LEU 17 HB3 0.09 0.00 -0.02 -0.04 1.64 1.67 1v6rA18 LEU 17 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 1v6rA18 LEU 17 HD13 0.02 0.04 -0.21 -0.04 0.93 0.73 1v6rA18 LEU 17 HD23 0.05 0.07 -0.42 -0.04 0.89 0.55 1v6rA18 ASP 18 H -0.06 0.28 -0.35 -0.55 8.40 7.72 1v6rA18 ASP 18 HA -0.15 0.01 0.27 -0.75 4.63 4.01 1v6rA18 ASP 18 HB2 -0.16 -0.02 0.10 -0.04 2.71 2.59 1v6rA18 ASP 18 HB3 -0.11 0.03 -0.02 -0.04 2.70 2.56 1v6rA18 ILE 19 H -0.21 0.11 -0.14 -0.55 8.25 7.46 1v6rA18 ILE 19 HA -0.61 0.10 0.35 -0.75 4.18 3.26 1v6rA18 ILE 19 HB -0.35 -0.02 0.12 -0.04 1.89 1.60 1v6rA18 ILE 19 HG12 -0.23 0.03 0.04 -0.04 1.49 1.29 1v6rA18 ILE 19 HG13 -0.68 -0.01 -0.02 -0.04 1.21 0.46 1v6rA18 ILE 19 HG23 0.01 -0.06 -0.07 -0.04 0.93 0.78 1v6rA18 ILE 19 HD13 -0.59 -0.00 0.07 -0.04 0.88 0.32 1v6rA18 ILE 20 H -0.56 1.01 0.13 -0.55 8.25 8.28 1v6rA18 ILE 20 HA -0.69 0.08 0.44 -0.75 4.18 3.26 1v6rA18 ILE 20 HB -0.21 -0.02 0.04 -0.04 1.89 1.67 1v6rA18 ILE 20 HG12 0.01 -0.01 0.05 -0.04 1.49 1.50 1v6rA18 ILE 20 HG13 0.11 -0.04 0.09 -0.04 1.21 1.33 1v6rA18 ILE 20 HG23 -0.22 0.01 0.12 -0.04 0.93 0.80 1v6rA18 ILE 20 HD13 0.21 0.00 -0.03 -0.04 0.88 1.01 1v6rA18 TRP 21 H -1.00 0.55 -0.19 -0.55 7.97 6.78 1v6rA18 TRP 21 HA -0.05 0.04 0.11 -0.75 4.62 3.97 1v6rA18 TRP 21 HB2 0.02 -0.00 0.05 -0.04 3.23 3.26 1v6rA18 TRP 21 HB3 0.05 -0.02 0.03 -0.04 3.23 3.25 1v6rA18 TRP 21 HD1 0.07 -0.03 0.02 -0.04 7.22 7.24 1v6rA18 TRP 21 HE1 0.04 -0.02 0.03 -0.04 10.20 10.20 1v6rA18 TRP 21 HE3 -0.04 -0.01 -0.46 -0.04 7.59 7.04 1v6rA18 TRP 21 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 1v6rA18 TRP 21 HZ3 -0.02 -0.01 -0.05 -0.04 7.13 7.01 1v6rA18 TRP 21 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.11