============================================================================= 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 -2.026 0.420 4.779 -99.200 -91.000 PHE 14 1.000 -0.785 -4.733 -0.163 -99.200 -91.000 HIS 16 0.900 9.144 -0.721 4.223 -99.200 -91.000 TRP 21 1.040 -0.948 -6.068 11.152 -99.200 -91.000 TRP6 21 1.020 -0.863 -4.220 12.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA2 CYS 1 HA 0.08 -0.08 0.04 -0.75 4.58 3.86 1v6rA2 CYS 1 HB2 0.01 0.00 0.06 -0.04 2.97 3.01 1v6rA2 CYS 1 HB3 0.02 -0.03 0.17 -0.04 2.97 3.09 1v6rA2 SER 2 H 0.08 0.11 -0.15 -0.55 8.46 7.95 1v6rA2 SER 2 HA 0.03 -0.00 0.38 -0.75 4.49 4.14 1v6rA2 SER 2 HB2 0.02 -0.07 -0.01 -0.04 3.95 3.86 1v6rA2 SER 2 HB3 0.02 0.10 0.16 -0.04 3.93 4.17 1v6rA2 CYS 3 H 0.02 0.15 0.01 -0.55 8.50 8.13 1v6rA2 CYS 3 HA 0.06 0.22 0.88 -0.75 4.58 4.99 1v6rA2 CYS 3 HB2 0.04 0.19 -0.03 -0.04 2.97 3.13 1v6rA2 CYS 3 HB3 -0.03 0.02 -0.18 -0.04 2.97 2.74 1v6rA2 SER 4 H 0.02 0.13 0.09 -0.55 8.46 8.15 1v6rA2 SER 4 HA 0.00 0.09 0.33 -0.75 4.49 4.16 1v6rA2 SER 4 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 1v6rA2 SER 4 HB3 -0.00 -0.10 0.16 -0.04 3.93 3.95 1v6rA2 SER 5 H -0.03 0.04 -0.20 -0.55 8.46 7.73 1v6rA2 SER 5 HA -0.02 0.27 0.97 -0.75 4.49 4.95 1v6rA2 SER 5 HB2 -0.02 0.11 0.04 -0.04 3.95 4.03 1v6rA2 SER 5 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1v6rA2 LEU 6 H -0.02 0.28 0.07 -0.55 8.37 8.15 1v6rA2 LEU 6 HA -0.04 0.05 0.30 -0.75 4.35 3.91 1v6rA2 LEU 6 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1v6rA2 LEU 6 HB3 -0.02 0.06 0.01 -0.04 1.64 1.65 1v6rA2 LEU 6 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 1v6rA2 LEU 6 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 1v6rA2 LEU 6 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 1v6rA2 MET 7 H -0.04 -0.04 -0.56 -0.55 8.47 7.28 1v6rA2 MET 7 HA -0.05 0.19 0.60 -0.75 4.52 4.52 1v6rA2 MET 7 HB2 -0.03 0.00 0.02 -0.04 2.15 2.10 1v6rA2 MET 7 HB3 -0.03 -0.07 -0.01 -0.04 2.03 1.87 1v6rA2 MET 7 HG2 -0.04 -0.05 -0.09 -0.04 2.63 2.41 1v6rA2 MET 7 HG3 -0.04 0.09 0.18 -0.04 2.56 2.75 1v6rA2 MET 7 HE3 -0.02 0.01 0.02 -0.04 2.10 2.07 1v6rA2 ASP 8 H -0.09 0.36 -0.37 -0.55 8.40 7.76 1v6rA2 ASP 8 HA -0.10 0.03 0.28 -0.75 4.63 4.08 1v6rA2 ASP 8 HB2 -0.11 0.16 0.10 -0.04 2.71 2.82 1v6rA2 ASP 8 HB3 -0.22 -0.11 -0.17 -0.04 2.70 2.16 1v6rA2 LYS 9 H -0.21 -0.03 0.13 -0.55 8.42 7.76 1v6rA2 LYS 9 HA -0.28 0.38 0.91 -0.75 4.32 4.58 1v6rA2 LYS 9 HB2 -0.18 -0.19 0.25 -0.04 1.87 1.70 1v6rA2 LYS 9 HB3 -0.16 0.10 0.08 -0.04 1.79 1.78 1v6rA2 LYS 9 HG2 -0.11 -0.10 -0.08 -0.04 1.46 1.13 1v6rA2 LYS 9 HG3 -0.07 0.02 0.03 -0.04 1.46 1.40 1v6rA2 LYS 9 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 1v6rA2 LYS 9 HD3 -0.05 0.01 0.02 -0.04 1.68 1.61 1v6rA2 LYS 9 HE2 -0.10 0.14 -0.00 -0.04 2.99 2.98 1v6rA2 LYS 9 HE3 -0.09 -0.15 -0.52 -0.04 2.99 2.19 1v6rA2 GLU 10 H -0.35 0.15 0.19 -0.55 8.60 8.05 1v6rA2 GLU 10 HA -1.33 0.18 0.54 -0.75 4.29 2.93 1v6rA2 GLU 10 HB2 -0.15 0.00 0.04 -0.04 2.09 1.95 1v6rA2 GLU 10 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 1v6rA2 GLU 10 HG2 -0.11 0.06 0.06 -0.04 2.34 2.31 1v6rA2 GLU 10 HG3 -0.13 -0.08 0.16 -0.04 2.34 2.26 1v6rA2 CYS 11 H -0.43 0.01 -0.09 -0.55 8.50 7.44 1v6rA2 CYS 11 HA -1.28 0.14 0.37 -0.75 4.58 3.05 1v6rA2 CYS 11 HB2 -0.17 -0.01 0.10 -0.04 2.97 2.84 1v6rA2 CYS 11 HB3 -0.23 0.03 -0.07 -0.04 2.97 2.65 1v6rA2 VAL 12 H -0.62 0.02 -1.09 -0.55 8.24 6.01 1v6rA2 VAL 12 HA -0.21 0.07 0.41 -0.75 4.13 3.65 1v6rA2 VAL 12 HB -0.39 0.26 -0.17 -0.04 2.12 1.77 1v6rA2 VAL 12 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.69 1v6rA2 VAL 12 HG23 -0.15 -0.07 -0.35 -0.04 0.95 0.33 1v6rA2 TYR 13 H -0.77 0.27 -0.19 -0.55 8.29 7.05 1v6rA2 TYR 13 HA -0.10 0.07 0.19 -0.75 4.56 3.96 1v6rA2 TYR 13 HB2 -0.12 0.13 0.05 -0.04 3.06 3.07 1v6rA2 TYR 13 HB3 -0.07 -0.14 -0.00 -0.04 2.98 2.73 1v6rA2 TYR 13 HD2 -0.10 0.01 -0.02 -0.04 7.15 6.99 1v6rA2 TYR 13 HE2 -0.07 0.03 -0.00 -0.04 6.85 6.77 1v6rA2 PHE 14 H -0.47 0.18 -0.90 -0.55 8.34 6.59 1v6rA2 PHE 14 HA 0.05 0.04 0.38 -0.75 4.62 4.34 1v6rA2 PHE 14 HB2 0.01 0.07 -0.05 -0.04 3.15 3.14 1v6rA2 PHE 14 HB3 0.02 0.01 0.02 -0.04 3.06 3.08 1v6rA2 PHE 14 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.10 1v6rA2 PHE 14 HE2 0.03 -0.07 -0.04 -0.04 7.38 7.26 1v6rA2 PHE 14 HZ 0.01 -0.07 -0.14 -0.04 7.32 7.08 1v6rA2 CYS 15 H 0.09 0.49 -0.29 -0.55 8.50 8.24 1v6rA2 CYS 15 HA 0.10 0.13 0.51 -0.75 4.58 4.56 1v6rA2 CYS 15 HB2 0.03 0.00 0.08 -0.04 2.97 3.04 1v6rA2 CYS 15 HB3 0.05 0.02 0.06 -0.04 2.97 3.06 1v6rA2 HIS 16 H 0.19 0.29 -0.94 -0.55 8.41 7.41 1v6rA2 HIS 16 HA 0.02 -0.03 0.27 -0.75 4.63 4.13 1v6rA2 HIS 16 HB2 0.02 0.01 -0.46 -0.04 3.26 2.80 1v6rA2 HIS 16 HB3 0.01 0.04 0.39 -0.04 3.20 3.60 1v6rA2 HIS 16 HD2 -0.00 -0.00 0.07 -0.04 6.97 6.99 1v6rA2 HIS 16 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 1v6rA2 LEU 17 H 0.08 0.24 -0.19 -0.55 8.37 7.95 1v6rA2 LEU 17 HA -0.02 0.21 0.73 -0.75 4.35 4.51 1v6rA2 LEU 17 HB2 0.17 -0.08 -0.34 -0.04 1.64 1.35 1v6rA2 LEU 17 HB3 0.10 0.01 -0.03 -0.04 1.64 1.68 1v6rA2 LEU 17 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 1v6rA2 LEU 17 HD13 0.02 0.04 -0.22 -0.04 0.93 0.73 1v6rA2 LEU 17 HD23 0.06 0.07 -0.44 -0.04 0.89 0.54 1v6rA2 ASP 18 H -0.21 0.24 -0.34 -0.55 8.40 7.55 1v6rA2 ASP 18 HA -0.28 -0.01 0.28 -0.75 4.63 3.87 1v6rA2 ASP 18 HB2 -0.24 -0.00 0.04 -0.04 2.71 2.47 1v6rA2 ASP 18 HB3 -0.17 -0.01 -0.04 -0.04 2.70 2.45 1v6rA2 ILE 19 H -0.31 0.04 -0.09 -0.55 8.25 7.34 1v6rA2 ILE 19 HA -0.99 0.04 0.38 -0.75 4.18 2.86 1v6rA2 ILE 19 HB -0.09 -0.02 -0.02 -0.04 1.89 1.73 1v6rA2 ILE 19 HG12 -0.47 -0.01 0.08 -0.04 1.49 1.05 1v6rA2 ILE 19 HG13 -0.92 -0.10 -0.20 -0.04 1.21 -0.05 1v6rA2 ILE 19 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 1v6rA2 ILE 19 HD13 -0.16 0.01 -0.03 -0.04 0.88 0.66 1v6rA2 ILE 20 H -1.20 0.15 0.12 -0.55 8.25 6.77 1v6rA2 ILE 20 HA -0.94 0.16 0.91 -0.75 4.18 3.55 1v6rA2 ILE 20 HB -0.29 -0.02 0.21 -0.04 1.89 1.75 1v6rA2 ILE 20 HG12 -0.50 0.29 -0.14 -0.04 1.49 1.09 1v6rA2 ILE 20 HG13 -0.18 -0.05 -0.00 -0.04 1.21 0.94 1v6rA2 ILE 20 HG23 0.13 -0.01 0.01 -0.04 0.93 1.02 1v6rA2 ILE 20 HD13 -0.34 0.04 -0.09 -0.04 0.88 0.44 1v6rA2 TRP 21 H -1.06 0.20 -0.21 -0.55 7.97 6.35 1v6rA2 TRP 21 HA 0.07 0.05 0.17 -0.75 4.62 4.16 1v6rA2 TRP 21 HB2 0.03 0.03 0.04 -0.04 3.23 3.29 1v6rA2 TRP 21 HB3 0.05 0.01 0.02 -0.04 3.23 3.26 1v6rA2 TRP 21 HD1 0.02 -0.00 -0.01 -0.04 7.22 7.19 1v6rA2 TRP 21 HE1 -0.00 0.01 -0.00 -0.04 10.20 10.16 1v6rA2 TRP 21 HE3 -0.02 -0.01 -0.37 -0.04 7.59 7.15 1v6rA2 TRP 21 HZ2 -0.02 -0.00 0.00 -0.04 7.44 7.38 1v6rA2 TRP 21 HZ3 -0.04 0.01 -0.04 -0.04 7.13 7.02 1v6rA2 TRP 21 HH2 -0.03 0.00 -0.00 -0.04 7.19 7.11