============================================================================= 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 -1.734 0.592 4.992 -99.200 -91.000 PHE 14 1.000 -1.513 -4.737 -0.036 -99.200 -91.000 HIS 16 0.900 9.354 -1.084 3.439 -99.200 -91.000 TRP 21 1.040 -1.044 -5.800 11.271 -99.200 -91.000 TRP6 21 1.020 -0.591 -3.971 12.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA14 CYS 1 HA 0.06 -0.11 0.24 -0.75 4.58 4.01 1v6rA14 CYS 1 HB2 0.03 0.10 0.08 -0.04 2.97 3.14 1v6rA14 CYS 1 HB3 0.02 -0.03 0.08 -0.04 2.97 3.00 1v6rA14 SER 2 H 0.07 0.13 -0.16 -0.55 8.46 7.95 1v6rA14 SER 2 HA 0.03 0.19 0.78 -0.75 4.49 4.74 1v6rA14 SER 2 HB2 0.04 0.02 -0.04 -0.04 3.95 3.93 1v6rA14 SER 2 HB3 0.05 -0.06 0.13 -0.04 3.93 4.00 1v6rA14 CYS 3 H 0.03 0.28 -0.08 -0.55 8.50 8.18 1v6rA14 CYS 3 HA 0.09 0.17 0.75 -0.75 4.58 4.83 1v6rA14 CYS 3 HB2 0.03 0.26 -0.13 -0.04 2.97 3.09 1v6rA14 CYS 3 HB3 -0.01 -0.02 -0.27 -0.04 2.97 2.62 1v6rA14 SER 4 H 0.03 0.11 0.07 -0.55 8.46 8.12 1v6rA14 SER 4 HA 0.01 0.11 0.38 -0.75 4.49 4.24 1v6rA14 SER 4 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1v6rA14 SER 4 HB3 0.00 -0.11 0.17 -0.04 3.93 3.95 1v6rA14 SER 5 H -0.03 0.06 -0.11 -0.55 8.46 7.83 1v6rA14 SER 5 HA -0.02 0.28 0.88 -0.75 4.49 4.87 1v6rA14 SER 5 HB2 -0.02 0.13 0.03 -0.04 3.95 4.04 1v6rA14 SER 5 HB3 -0.03 -0.02 -0.03 -0.04 3.93 3.81 1v6rA14 LEU 6 H -0.03 0.28 0.02 -0.55 8.37 8.10 1v6rA14 LEU 6 HA -0.06 0.06 0.24 -0.75 4.35 3.83 1v6rA14 LEU 6 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 1v6rA14 LEU 6 HB3 -0.04 0.06 -0.01 -0.04 1.64 1.61 1v6rA14 LEU 6 HG -0.03 0.01 -0.00 -0.04 1.64 1.58 1v6rA14 LEU 6 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1v6rA14 LEU 6 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.85 1v6rA14 MET 7 H -0.05 -0.05 -0.66 -0.55 8.47 7.16 1v6rA14 MET 7 HA -0.07 0.19 0.60 -0.75 4.52 4.49 1v6rA14 MET 7 HB2 -0.04 -0.02 0.01 -0.04 2.15 2.06 1v6rA14 MET 7 HB3 -0.04 -0.06 -0.04 -0.04 2.03 1.85 1v6rA14 MET 7 HG2 -0.05 0.00 0.07 -0.04 2.63 2.61 1v6rA14 MET 7 HG3 -0.04 0.04 0.11 -0.04 2.56 2.62 1v6rA14 MET 7 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 1v6rA14 ASP 8 H -0.09 0.43 -0.34 -0.55 8.40 7.85 1v6rA14 ASP 8 HA -0.09 0.05 0.30 -0.75 4.63 4.14 1v6rA14 ASP 8 HB2 -0.10 0.16 0.12 -0.04 2.71 2.85 1v6rA14 ASP 8 HB3 -0.19 -0.17 -0.05 -0.04 2.70 2.24 1v6rA14 LYS 9 H -0.19 -0.06 0.11 -0.55 8.42 7.73 1v6rA14 LYS 9 HA -0.30 0.39 0.92 -0.75 4.32 4.58 1v6rA14 LYS 9 HB2 -0.13 -0.22 0.23 -0.04 1.87 1.72 1v6rA14 LYS 9 HB3 -0.13 0.11 0.08 -0.04 1.79 1.80 1v6rA14 LYS 9 HG2 -0.09 -0.12 -0.06 -0.04 1.46 1.14 1v6rA14 LYS 9 HG3 -0.06 0.04 0.00 -0.04 1.46 1.40 1v6rA14 LYS 9 HD2 -0.11 0.36 -0.66 -0.04 1.69 1.23 1v6rA14 LYS 9 HD3 -0.06 -0.00 -0.08 -0.04 1.68 1.50 1v6rA14 LYS 9 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.86 1v6rA14 LYS 9 HE3 -0.15 -0.05 0.09 -0.04 2.99 2.84 1v6rA14 GLU 10 H -0.20 0.17 0.20 -0.55 8.60 8.22 1v6rA14 GLU 10 HA -0.37 0.18 0.54 -0.75 4.29 3.89 1v6rA14 GLU 10 HB2 -0.04 0.02 0.05 -0.04 2.09 2.07 1v6rA14 GLU 10 HB3 0.14 0.07 0.09 -0.04 1.99 2.25 1v6rA14 GLU 10 HG2 0.04 0.05 0.06 -0.04 2.34 2.45 1v6rA14 GLU 10 HG3 -0.03 -0.06 0.16 -0.04 2.34 2.37 1v6rA14 CYS 11 H -0.37 0.00 -0.08 -0.55 8.50 7.51 1v6rA14 CYS 11 HA -1.42 0.15 0.40 -0.75 4.58 2.95 1v6rA14 CYS 11 HB2 -0.13 0.02 0.12 -0.04 2.97 2.93 1v6rA14 CYS 11 HB3 -0.21 0.00 -0.02 -0.04 2.97 2.71 1v6rA14 VAL 12 H -0.54 0.04 -1.00 -0.55 8.24 6.18 1v6rA14 VAL 12 HA -0.21 0.07 0.33 -0.75 4.13 3.57 1v6rA14 VAL 12 HB -0.51 0.29 -0.14 -0.04 2.12 1.71 1v6rA14 VAL 12 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.59 1v6rA14 VAL 12 HG23 -0.19 -0.08 -0.35 -0.04 0.95 0.30 1v6rA14 TYR 13 H -0.71 0.25 -0.27 -0.55 8.29 7.00 1v6rA14 TYR 13 HA -0.07 0.08 0.26 -0.75 4.56 4.07 1v6rA14 TYR 13 HB2 -0.15 0.16 0.11 -0.04 3.06 3.13 1v6rA14 TYR 13 HB3 -0.03 -0.12 0.00 -0.04 2.98 2.80 1v6rA14 TYR 13 HD2 -0.09 0.09 -0.05 -0.04 7.15 7.06 1v6rA14 TYR 13 HE2 -0.06 0.03 -0.02 -0.04 6.85 6.76 1v6rA14 PHE 14 H -0.48 0.23 -0.58 -0.55 8.34 6.96 1v6rA14 PHE 14 HA 0.03 0.04 0.37 -0.75 4.62 4.31 1v6rA14 PHE 14 HB2 0.01 0.14 -0.04 -0.04 3.15 3.22 1v6rA14 PHE 14 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 1v6rA14 PHE 14 HD2 0.04 -0.02 -0.07 -0.04 7.28 7.18 1v6rA14 PHE 14 HE2 0.05 -0.06 -0.04 -0.04 7.38 7.29 1v6rA14 PHE 14 HZ 0.05 -0.07 -0.12 -0.04 7.32 7.13 1v6rA14 CYS 15 H 0.06 0.37 -0.60 -0.55 8.50 7.79 1v6rA14 CYS 15 HA 0.09 0.02 0.50 -0.75 4.58 4.44 1v6rA14 CYS 15 HB2 0.01 0.22 0.05 -0.04 2.97 3.21 1v6rA14 CYS 15 HB3 0.04 0.05 0.14 -0.04 2.97 3.16 1v6rA14 HIS 16 H 0.17 0.28 -0.87 -0.55 8.41 7.44 1v6rA14 HIS 16 HA 0.03 -0.04 0.27 -0.75 4.63 4.14 1v6rA14 HIS 16 HB2 0.02 -0.01 -0.33 -0.04 3.26 2.91 1v6rA14 HIS 16 HB3 0.01 0.16 0.45 -0.04 3.20 3.78 1v6rA14 HIS 16 HD2 -0.01 -0.08 0.02 -0.04 6.97 6.85 1v6rA14 HIS 16 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.72 1v6rA14 LEU 17 H 0.15 0.25 -0.10 -0.55 8.37 8.12 1v6rA14 LEU 17 HA 0.00 0.21 0.76 -0.75 4.35 4.58 1v6rA14 LEU 17 HB2 0.10 -0.00 -0.21 -0.04 1.64 1.49 1v6rA14 LEU 17 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 1v6rA14 LEU 17 HG -0.00 0.06 -0.19 -0.04 1.64 1.47 1v6rA14 LEU 17 HD13 0.02 0.01 -0.28 -0.04 0.93 0.64 1v6rA14 LEU 17 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 1v6rA14 ASP 18 H -0.00 0.25 -0.32 -0.55 8.40 7.77 1v6rA14 ASP 18 HA -0.11 -0.00 0.28 -0.75 4.63 4.05 1v6rA14 ASP 18 HB2 -0.13 0.00 0.05 -0.04 2.71 2.59 1v6rA14 ASP 18 HB3 -0.06 -0.01 -0.04 -0.04 2.70 2.55 1v6rA14 ILE 19 H -0.17 0.04 -0.11 -0.55 8.25 7.46 1v6rA14 ILE 19 HA -1.09 0.01 0.34 -0.75 4.18 2.69 1v6rA14 ILE 19 HB -0.22 -0.03 -0.01 -0.04 1.89 1.59 1v6rA14 ILE 19 HG12 -0.44 -0.01 0.07 -0.04 1.49 1.07 1v6rA14 ILE 19 HG13 -0.97 -0.08 -0.18 -0.04 1.21 -0.06 1v6rA14 ILE 19 HG23 0.04 0.01 -0.03 -0.04 0.93 0.90 1v6rA14 ILE 19 HD13 -0.18 0.01 -0.04 -0.04 0.88 0.63 1v6rA14 ILE 20 H -1.61 0.12 0.12 -0.55 8.25 6.33 1v6rA14 ILE 20 HA -0.96 0.21 0.91 -0.75 4.18 3.59 1v6rA14 ILE 20 HB -0.33 -0.03 0.22 -0.04 1.89 1.70 1v6rA14 ILE 20 HG12 -0.39 0.33 -0.09 -0.04 1.49 1.30 1v6rA14 ILE 20 HG13 -0.12 -0.05 0.01 -0.04 1.21 1.01 1v6rA14 ILE 20 HG23 0.12 -0.01 -0.01 -0.04 0.93 0.99 1v6rA14 ILE 20 HD13 -0.30 0.01 -0.09 -0.04 0.88 0.46 1v6rA14 TRP 21 H -1.12 0.24 -0.22 -0.55 7.97 6.33 1v6rA14 TRP 21 HA -0.00 0.05 0.17 -0.75 4.62 4.09 1v6rA14 TRP 21 HB2 0.00 0.03 0.05 -0.04 3.23 3.26 1v6rA14 TRP 21 HB3 0.01 -0.00 0.02 -0.04 3.23 3.22 1v6rA14 TRP 21 HD1 -0.00 -0.00 -0.01 -0.04 7.22 7.16 1v6rA14 TRP 21 HE1 -0.01 0.00 -0.00 -0.04 10.20 10.15 1v6rA14 TRP 21 HE3 -0.05 -0.01 -0.37 -0.04 7.59 7.12 1v6rA14 TRP 21 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.38 1v6rA14 TRP 21 HZ3 -0.04 0.01 -0.04 -0.04 7.13 7.02 1v6rA14 TRP 21 HH2 -0.03 0.00 -0.00 -0.04 7.19 7.12