============================================================================= 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 -2.005 0.869 4.952 -99.200 -91.000 PHE 14 1.000 -1.967 -4.766 0.319 -99.200 -91.000 HIS 16 0.900 9.088 -2.458 3.619 -99.200 -91.000 TRP 21 1.040 -1.139 -5.789 11.640 -99.200 -91.000 TRP6 21 1.020 -0.409 -4.081 13.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA19 CYS 1 HA 0.02 -0.05 0.12 -0.75 4.58 3.91 1v6rA19 CYS 1 HB2 0.05 -0.11 0.00 -0.04 2.97 2.86 1v6rA19 CYS 1 HB3 0.02 0.01 0.02 -0.04 2.97 2.98 1v6rA19 SER 2 H 0.03 0.04 -0.11 -0.55 8.46 7.88 1v6rA19 SER 2 HA 0.01 -0.01 0.36 -0.75 4.49 4.09 1v6rA19 SER 2 HB2 0.01 -0.06 -0.44 -0.04 3.95 3.42 1v6rA19 SER 2 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 1v6rA19 CYS 3 H 0.00 0.12 0.01 -0.55 8.50 8.09 1v6rA19 CYS 3 HA 0.04 0.03 0.32 -0.75 4.58 4.22 1v6rA19 CYS 3 HB2 -0.02 0.25 0.07 -0.04 2.97 3.23 1v6rA19 CYS 3 HB3 -0.06 0.04 -0.18 -0.04 2.97 2.72 1v6rA19 SER 4 H 0.01 0.07 0.11 -0.55 8.46 8.10 1v6rA19 SER 4 HA 0.00 0.11 0.35 -0.75 4.49 4.19 1v6rA19 SER 4 HB2 0.01 0.04 0.14 -0.04 3.95 4.09 1v6rA19 SER 4 HB3 -0.00 -0.12 0.15 -0.04 3.93 3.92 1v6rA19 SER 5 H -0.03 0.01 -0.26 -0.55 8.46 7.63 1v6rA19 SER 5 HA -0.02 0.26 0.94 -0.75 4.49 4.92 1v6rA19 SER 5 HB2 -0.03 0.10 0.04 -0.04 3.95 4.01 1v6rA19 SER 5 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1v6rA19 LEU 6 H -0.03 0.28 0.05 -0.55 8.37 8.12 1v6rA19 LEU 6 HA -0.05 0.05 0.29 -0.75 4.35 3.88 1v6rA19 LEU 6 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.65 1v6rA19 LEU 6 HB3 -0.03 0.04 0.00 -0.04 1.64 1.62 1v6rA19 LEU 6 HG -0.02 -0.02 0.05 -0.04 1.64 1.60 1v6rA19 LEU 6 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.84 1v6rA19 LEU 6 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 1v6rA19 MET 7 H -0.05 -0.04 -0.57 -0.55 8.47 7.27 1v6rA19 MET 7 HA -0.06 0.19 0.61 -0.75 4.52 4.50 1v6rA19 MET 7 HB2 -0.04 0.00 0.02 -0.04 2.15 2.09 1v6rA19 MET 7 HB3 -0.04 -0.07 -0.02 -0.04 2.03 1.86 1v6rA19 MET 7 HG2 -0.05 -0.06 -0.09 -0.04 2.63 2.39 1v6rA19 MET 7 HG3 -0.05 0.09 0.18 -0.04 2.56 2.73 1v6rA19 MET 7 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.02 1v6rA19 ASP 8 H -0.09 0.43 -0.36 -0.55 8.40 7.83 1v6rA19 ASP 8 HA -0.11 0.00 0.28 -0.75 4.63 4.05 1v6rA19 ASP 8 HB2 -0.11 0.16 0.09 -0.04 2.71 2.81 1v6rA19 ASP 8 HB3 -0.22 -0.07 -0.21 -0.04 2.70 2.17 1v6rA19 LYS 9 H -0.20 -0.04 0.13 -0.55 8.42 7.77 1v6rA19 LYS 9 HA -0.34 0.39 0.91 -0.75 4.32 4.53 1v6rA19 LYS 9 HB2 -0.14 -0.20 0.25 -0.04 1.87 1.73 1v6rA19 LYS 9 HB3 -0.15 0.10 0.08 -0.04 1.79 1.78 1v6rA19 LYS 9 HG2 -0.11 -0.09 -0.08 -0.04 1.46 1.14 1v6rA19 LYS 9 HG3 -0.06 0.01 0.03 -0.04 1.46 1.40 1v6rA19 LYS 9 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.56 1v6rA19 LYS 9 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.57 1v6rA19 LYS 9 HE2 -0.15 0.11 0.01 -0.04 2.99 2.92 1v6rA19 LYS 9 HE3 -0.11 -0.10 -0.48 -0.04 2.99 2.26 1v6rA19 GLU 10 H -0.24 0.16 0.20 -0.55 8.60 8.16 1v6rA19 GLU 10 HA -0.45 0.19 0.54 -0.75 4.29 3.81 1v6rA19 GLU 10 HB2 -0.07 0.01 0.04 -0.04 2.09 2.03 1v6rA19 GLU 10 HB3 0.11 0.07 0.09 -0.04 1.99 2.23 1v6rA19 GLU 10 HG2 0.03 0.06 0.06 -0.04 2.34 2.44 1v6rA19 GLU 10 HG3 -0.05 -0.06 0.16 -0.04 2.34 2.35 1v6rA19 CYS 11 H -0.41 0.02 -0.09 -0.55 8.50 7.47 1v6rA19 CYS 11 HA -1.40 0.13 0.38 -0.75 4.58 2.94 1v6rA19 CYS 11 HB2 -0.16 0.00 0.10 -0.04 2.97 2.87 1v6rA19 CYS 11 HB3 -0.23 0.02 -0.05 -0.04 2.97 2.67 1v6rA19 VAL 12 H -0.61 0.04 -1.09 -0.55 8.24 6.03 1v6rA19 VAL 12 HA -0.22 0.06 0.42 -0.75 4.13 3.64 1v6rA19 VAL 12 HB -0.53 0.27 -0.14 -0.04 2.12 1.67 1v6rA19 VAL 12 HG13 -0.17 0.00 -0.19 -0.04 0.97 0.58 1v6rA19 VAL 12 HG23 -0.19 -0.07 -0.30 -0.04 0.95 0.35 1v6rA19 TYR 13 H -0.79 0.27 -0.17 -0.55 8.29 7.05 1v6rA19 TYR 13 HA -0.09 0.11 0.23 -0.75 4.56 4.06 1v6rA19 TYR 13 HB2 -0.09 0.10 0.06 -0.04 3.06 3.09 1v6rA19 TYR 13 HB3 -0.06 -0.13 0.02 -0.04 2.98 2.78 1v6rA19 TYR 13 HD2 -0.09 0.08 -0.02 -0.04 7.15 7.09 1v6rA19 TYR 13 HE2 -0.07 -0.00 -0.03 -0.04 6.85 6.71 1v6rA19 PHE 14 H -0.37 0.17 -0.91 -0.55 8.34 6.68 1v6rA19 PHE 14 HA 0.04 0.06 0.43 -0.75 4.62 4.39 1v6rA19 PHE 14 HB2 0.01 0.12 0.00 -0.04 3.15 3.23 1v6rA19 PHE 14 HB3 0.02 -0.02 0.03 -0.04 3.06 3.05 1v6rA19 PHE 14 HD2 0.03 -0.04 -0.17 -0.04 7.28 7.06 1v6rA19 PHE 14 HE2 0.05 -0.06 -0.06 -0.04 7.38 7.26 1v6rA19 PHE 14 HZ 0.04 -0.07 -0.14 -0.04 7.32 7.10 1v6rA19 CYS 15 H 0.08 0.39 -0.28 -0.55 8.50 8.14 1v6rA19 CYS 15 HA 0.11 0.09 0.44 -0.75 4.58 4.46 1v6rA19 CYS 15 HB2 0.02 -0.00 0.10 -0.04 2.97 3.04 1v6rA19 CYS 15 HB3 0.05 0.06 0.06 -0.04 2.97 3.10 1v6rA19 HIS 16 H 0.16 0.24 -1.00 -0.55 8.41 7.27 1v6rA19 HIS 16 HA 0.02 -0.03 0.26 -0.75 4.63 4.12 1v6rA19 HIS 16 HB2 0.02 0.04 -0.53 -0.04 3.26 2.76 1v6rA19 HIS 16 HB3 0.01 0.01 0.37 -0.04 3.20 3.55 1v6rA19 HIS 16 HD2 0.01 0.03 -0.00 -0.04 6.97 6.96 1v6rA19 HIS 16 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 1v6rA19 LEU 17 H 0.08 0.21 -0.23 -0.55 8.37 7.87 1v6rA19 LEU 17 HA 0.03 0.21 0.71 -0.75 4.35 4.55 1v6rA19 LEU 17 HB2 0.12 -0.06 -0.26 -0.04 1.64 1.39 1v6rA19 LEU 17 HB3 0.09 -0.00 -0.02 -0.04 1.64 1.67 1v6rA19 LEU 17 HG -0.02 -0.04 -0.13 -0.04 1.64 1.42 1v6rA19 LEU 17 HD13 0.03 0.04 -0.18 -0.04 0.93 0.78 1v6rA19 LEU 17 HD23 0.05 0.05 -0.46 -0.04 0.89 0.49 1v6rA19 ASP 18 H -0.11 0.25 -0.36 -0.55 8.40 7.64 1v6rA19 ASP 18 HA -0.21 -0.00 0.27 -0.75 4.63 3.93 1v6rA19 ASP 18 HB2 -0.09 -0.01 -0.00 -0.04 2.71 2.57 1v6rA19 ASP 18 HB3 -0.07 0.07 -0.22 -0.04 2.70 2.43 1v6rA19 ILE 19 H -0.28 0.04 -0.09 -0.55 8.25 7.36 1v6rA19 ILE 19 HA -0.87 0.06 0.43 -0.75 4.18 3.04 1v6rA19 ILE 19 HB -0.19 -0.03 -0.01 -0.04 1.89 1.62 1v6rA19 ILE 19 HG12 -0.49 -0.01 0.09 -0.04 1.49 1.04 1v6rA19 ILE 19 HG13 -0.95 -0.08 -0.21 -0.04 1.21 -0.07 1v6rA19 ILE 19 HG23 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1v6rA19 ILE 19 HD13 -0.20 0.01 -0.03 -0.04 0.88 0.61 1v6rA19 ILE 20 H -1.05 0.15 0.11 -0.55 8.25 6.91 1v6rA19 ILE 20 HA -0.92 0.15 0.91 -0.75 4.18 3.56 1v6rA19 ILE 20 HB -0.32 -0.04 0.21 -0.04 1.89 1.70 1v6rA19 ILE 20 HG12 -0.37 0.22 -0.20 -0.04 1.49 1.10 1v6rA19 ILE 20 HG13 -0.15 -0.05 -0.02 -0.04 1.21 0.96 1v6rA19 ILE 20 HG23 0.09 -0.00 -0.01 -0.04 0.93 0.97 1v6rA19 ILE 20 HD13 -0.32 0.04 -0.10 -0.04 0.88 0.46 1v6rA19 TRP 21 H -1.09 0.15 -0.19 -0.55 7.97 6.30 1v6rA19 TRP 21 HA -0.01 0.07 0.19 -0.75 4.62 4.11 1v6rA19 TRP 21 HB2 -0.01 0.03 0.05 -0.04 3.23 3.25 1v6rA19 TRP 21 HB3 0.00 0.00 0.02 -0.04 3.23 3.21 1v6rA19 TRP 21 HD1 -0.01 -0.00 -0.01 -0.04 7.22 7.16 1v6rA19 TRP 21 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.14 1v6rA19 TRP 21 HE3 -0.05 -0.01 -0.32 -0.04 7.59 7.16 1v6rA19 TRP 21 HZ2 -0.03 -0.00 0.01 -0.04 7.44 7.37 1v6rA19 TRP 21 HZ3 -0.05 0.01 -0.04 -0.04 7.13 7.02 1v6rA19 TRP 21 HH2 -0.04 0.00 -0.00 -0.04 7.19 7.11