============================================================================= 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 -2.028 0.101 4.652 -99.200 -91.000 PHE 14 1.000 -0.423 -4.631 -0.477 -99.200 -91.000 HIS 16 0.900 9.118 0.361 3.996 -99.200 -91.000 TRP 21 1.040 -0.408 -6.265 10.843 -99.200 -91.000 TRP6 21 1.020 -0.401 -4.464 12.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA17 CYS 1 HA 0.08 -0.08 0.07 -0.75 4.58 3.90 1v6rA17 CYS 1 HB2 0.04 -0.00 0.08 -0.04 2.97 3.05 1v6rA17 CYS 1 HB3 0.04 -0.05 -0.00 -0.04 2.97 2.92 1v6rA17 SER 2 H 0.11 0.10 -0.23 -0.55 8.46 7.89 1v6rA17 SER 2 HA 0.04 0.09 0.54 -0.75 4.49 4.40 1v6rA17 SER 2 HB2 0.01 0.09 0.03 -0.04 3.95 4.04 1v6rA17 SER 2 HB3 0.01 0.00 -0.14 -0.04 3.93 3.76 1v6rA17 CYS 3 H 0.06 0.25 0.02 -0.55 8.50 8.28 1v6rA17 CYS 3 HA 0.17 0.18 0.79 -0.75 4.58 4.96 1v6rA17 CYS 3 HB2 0.21 0.26 -0.03 -0.04 2.97 3.36 1v6rA17 CYS 3 HB3 0.05 -0.06 -0.19 -0.04 2.97 2.73 1v6rA17 SER 4 H 0.06 0.12 0.08 -0.55 8.46 8.18 1v6rA17 SER 4 HA 0.02 0.11 0.39 -0.75 4.49 4.26 1v6rA17 SER 4 HB2 0.02 0.05 0.12 -0.04 3.95 4.09 1v6rA17 SER 4 HB3 0.02 -0.11 0.18 -0.04 3.93 3.98 1v6rA17 SER 5 H -0.01 0.07 -0.12 -0.55 8.46 7.86 1v6rA17 SER 5 HA -0.00 0.26 0.81 -0.75 4.49 4.81 1v6rA17 SER 5 HB2 -0.01 0.13 0.03 -0.04 3.95 4.07 1v6rA17 SER 5 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.79 1v6rA17 LEU 6 H -0.01 0.28 0.02 -0.55 8.37 8.12 1v6rA17 LEU 6 HA -0.03 0.05 0.25 -0.75 4.35 3.87 1v6rA17 LEU 6 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 1v6rA17 LEU 6 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 1v6rA17 LEU 6 HG -0.00 0.01 0.02 -0.04 1.64 1.63 1v6rA17 LEU 6 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1v6rA17 LEU 6 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1v6rA17 MET 7 H -0.03 -0.06 -0.71 -0.55 8.47 7.12 1v6rA17 MET 7 HA -0.04 0.17 0.55 -0.75 4.52 4.45 1v6rA17 MET 7 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 1v6rA17 MET 7 HB3 -0.02 -0.08 -0.01 -0.04 2.03 1.88 1v6rA17 MET 7 HG2 -0.02 -0.03 -0.02 -0.04 2.63 2.52 1v6rA17 MET 7 HG3 -0.03 -0.00 -0.16 -0.04 2.56 2.33 1v6rA17 MET 7 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 1v6rA17 ASP 8 H -0.07 0.48 -0.30 -0.55 8.40 7.97 1v6rA17 ASP 8 HA -0.07 0.06 0.30 -0.75 4.63 4.16 1v6rA17 ASP 8 HB2 -0.08 0.13 0.13 -0.04 2.71 2.85 1v6rA17 ASP 8 HB3 -0.17 -0.16 -0.03 -0.04 2.70 2.30 1v6rA17 LYS 9 H -0.19 -0.09 0.10 -0.55 8.42 7.68 1v6rA17 LYS 9 HA -0.23 0.38 0.89 -0.75 4.32 4.60 1v6rA17 LYS 9 HB2 -0.15 -0.20 0.22 -0.04 1.87 1.70 1v6rA17 LYS 9 HB3 -0.11 0.10 0.08 -0.04 1.79 1.81 1v6rA17 LYS 9 HG2 -0.09 -0.16 -0.31 -0.04 1.46 0.87 1v6rA17 LYS 9 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.36 1v6rA17 LYS 9 HD2 -0.07 0.50 -0.15 -0.04 1.69 1.93 1v6rA17 LYS 9 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 1v6rA17 LYS 9 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.88 1v6rA17 LYS 9 HE3 -0.05 0.01 0.08 -0.04 2.99 2.99 1v6rA17 GLU 10 H -0.29 0.18 0.20 -0.55 8.60 8.14 1v6rA17 GLU 10 HA -1.38 0.17 0.53 -0.75 4.29 2.87 1v6rA17 GLU 10 HB2 -0.07 0.10 0.13 -0.04 2.09 2.21 1v6rA17 GLU 10 HB3 -0.16 -0.04 0.18 -0.04 1.99 1.93 1v6rA17 GLU 10 HG2 -0.02 -0.00 -0.14 -0.04 2.34 2.14 1v6rA17 GLU 10 HG3 -0.15 -0.02 -0.02 -0.04 2.34 2.11 1v6rA17 CYS 11 H -0.37 -0.02 -0.10 -0.55 8.50 7.47 1v6rA17 CYS 11 HA -0.84 0.18 0.46 -0.75 4.58 3.62 1v6rA17 CYS 11 HB2 -0.06 0.04 0.11 -0.04 2.97 3.02 1v6rA17 CYS 11 HB3 -0.15 -0.03 0.01 -0.04 2.97 2.76 1v6rA17 VAL 12 H -0.61 0.10 -0.96 -0.55 8.24 6.21 1v6rA17 VAL 12 HA -0.19 0.07 0.41 -0.75 4.13 3.66 1v6rA17 VAL 12 HB -0.39 0.31 -0.09 -0.04 2.12 1.91 1v6rA17 VAL 12 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.68 1v6rA17 VAL 12 HG23 -0.14 -0.05 -0.44 -0.04 0.95 0.27 1v6rA17 TYR 13 H -0.93 0.28 -0.21 -0.55 8.29 6.87 1v6rA17 TYR 13 HA -0.14 0.06 0.16 -0.75 4.56 3.89 1v6rA17 TYR 13 HB2 -0.36 0.11 0.00 -0.04 3.06 2.77 1v6rA17 TYR 13 HB3 -0.17 -0.13 -0.01 -0.04 2.98 2.64 1v6rA17 TYR 13 HD2 -0.15 0.05 -0.02 -0.04 7.15 6.99 1v6rA17 TYR 13 HE2 -0.08 0.03 0.02 -0.04 6.85 6.77 1v6rA17 PHE 14 H -0.67 0.15 -0.92 -0.55 8.34 6.35 1v6rA17 PHE 14 HA 0.00 0.06 0.37 -0.75 4.62 4.29 1v6rA17 PHE 14 HB2 -0.01 0.04 -0.12 -0.04 3.15 3.02 1v6rA17 PHE 14 HB3 -0.00 0.03 0.03 -0.04 3.06 3.07 1v6rA17 PHE 14 HD2 0.00 0.03 -0.04 -0.04 7.28 7.22 1v6rA17 PHE 14 HE2 0.01 -0.07 0.00 -0.04 7.38 7.29 1v6rA17 PHE 14 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.18 1v6rA17 CYS 15 H 0.06 0.55 -0.30 -0.55 8.50 8.25 1v6rA17 CYS 15 HA 0.10 0.12 0.52 -0.75 4.58 4.56 1v6rA17 CYS 15 HB2 0.03 0.02 0.09 -0.04 2.97 3.07 1v6rA17 CYS 15 HB3 0.05 0.02 0.07 -0.04 2.97 3.07 1v6rA17 HIS 16 H 0.09 0.30 -0.92 -0.55 8.41 7.34 1v6rA17 HIS 16 HA 0.01 -0.03 0.27 -0.75 4.63 4.13 1v6rA17 HIS 16 HB2 0.02 0.02 -0.44 -0.04 3.26 2.82 1v6rA17 HIS 16 HB3 0.01 0.05 0.40 -0.04 3.20 3.61 1v6rA17 HIS 16 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 1v6rA17 HIS 16 HE1 -0.02 -0.03 0.03 -0.04 7.75 7.68 1v6rA17 LEU 17 H 0.10 0.23 -0.19 -0.55 8.37 7.96 1v6rA17 LEU 17 HA 0.07 0.22 0.73 -0.75 4.35 4.61 1v6rA17 LEU 17 HB2 0.16 -0.10 -0.32 -0.04 1.64 1.34 1v6rA17 LEU 17 HB3 0.11 0.01 -0.02 -0.04 1.64 1.70 1v6rA17 LEU 17 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 1v6rA17 LEU 17 HD13 0.04 0.05 -0.26 -0.04 0.93 0.71 1v6rA17 LEU 17 HD23 0.05 0.07 -0.40 -0.04 0.89 0.57 1v6rA17 ASP 18 H 0.05 0.25 -0.34 -0.55 8.40 7.81 1v6rA17 ASP 18 HA -0.14 0.00 0.28 -0.75 4.63 4.02 1v6rA17 ASP 18 HB2 -0.07 -0.00 -0.01 -0.04 2.71 2.59 1v6rA17 ASP 18 HB3 -0.10 0.07 -0.24 -0.04 2.70 2.39 1v6rA17 ILE 19 H -0.27 0.05 -0.09 -0.55 8.25 7.40 1v6rA17 ILE 19 HA -1.04 0.02 0.37 -0.75 4.18 2.78 1v6rA17 ILE 19 HB -0.18 -0.01 -0.01 -0.04 1.89 1.65 1v6rA17 ILE 19 HG12 -0.48 -0.01 0.08 -0.04 1.49 1.03 1v6rA17 ILE 19 HG13 -0.95 -0.09 -0.20 -0.04 1.21 -0.07 1v6rA17 ILE 19 HG23 -0.07 -0.00 -0.03 -0.04 0.93 0.78 1v6rA17 ILE 19 HD13 -0.20 0.01 -0.03 -0.04 0.88 0.61 1v6rA17 ILE 20 H -1.44 0.14 0.13 -0.55 8.25 6.53 1v6rA17 ILE 20 HA -0.95 0.19 0.92 -0.75 4.18 3.59 1v6rA17 ILE 20 HB -0.35 -0.02 0.22 -0.04 1.89 1.70 1v6rA17 ILE 20 HG12 -0.47 0.31 -0.15 -0.04 1.49 1.14 1v6rA17 ILE 20 HG13 -0.17 -0.04 -0.00 -0.04 1.21 0.95 1v6rA17 ILE 20 HG23 0.11 -0.02 0.00 -0.04 0.93 0.99 1v6rA17 ILE 20 HD13 -0.34 0.04 -0.10 -0.04 0.88 0.44 1v6rA17 TRP 21 H -1.06 0.25 -0.19 -0.55 7.97 6.42 1v6rA17 TRP 21 HA 0.04 0.07 0.20 -0.75 4.62 4.17 1v6rA17 TRP 21 HB2 0.02 0.03 0.05 -0.04 3.23 3.28 1v6rA17 TRP 21 HB3 0.03 0.01 0.02 -0.04 3.23 3.25 1v6rA17 TRP 21 HD1 0.01 -0.00 -0.01 -0.04 7.22 7.18 1v6rA17 TRP 21 HE1 -0.01 0.01 -0.00 -0.04 10.20 10.15 1v6rA17 TRP 21 HE3 -0.04 -0.01 -0.33 -0.04 7.59 7.17 1v6rA17 TRP 21 HZ2 -0.02 -0.00 0.00 -0.04 7.44 7.38 1v6rA17 TRP 21 HZ3 -0.04 0.01 -0.04 -0.04 7.13 7.02 1v6rA17 TRP 21 HH2 -0.03 0.00 -0.00 -0.04 7.19 7.12