============================================================================= 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 -2.039 0.278 4.754 -99.200 -91.000 PHE 14 1.000 -0.326 -4.510 -0.365 -99.200 -91.000 HIS 16 0.900 9.276 0.861 4.430 -99.200 -91.000 TRP 21 1.040 -0.552 -6.360 10.918 -99.200 -91.000 TRP6 21 1.020 -0.666 -4.567 12.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6rA20 CYS 1 HA 0.04 -0.04 0.16 -0.75 4.58 3.99 1v6rA20 CYS 1 HB2 0.02 0.02 0.03 -0.04 2.97 3.00 1v6rA20 CYS 1 HB3 0.03 -0.02 -0.05 -0.04 2.97 2.89 1v6rA20 SER 2 H 0.08 0.13 -0.11 -0.55 8.46 8.02 1v6rA20 SER 2 HA 0.04 0.21 0.75 -0.75 4.49 4.73 1v6rA20 SER 2 HB2 0.03 0.02 0.04 -0.04 3.95 4.01 1v6rA20 SER 2 HB3 0.06 -0.04 0.20 -0.04 3.93 4.11 1v6rA20 CYS 3 H 0.07 0.46 -0.38 -0.55 8.50 8.10 1v6rA20 CYS 3 HA 0.21 0.10 0.58 -0.75 4.58 4.71 1v6rA20 CYS 3 HB2 0.20 0.31 -0.12 -0.04 2.97 3.32 1v6rA20 CYS 3 HB3 0.05 -0.06 -0.34 -0.04 2.97 2.58 1v6rA20 SER 4 H 0.07 0.09 0.06 -0.55 8.46 8.14 1v6rA20 SER 4 HA 0.02 0.13 0.42 -0.75 4.49 4.31 1v6rA20 SER 4 HB2 0.02 0.04 0.10 -0.04 3.95 4.08 1v6rA20 SER 4 HB3 0.02 -0.11 0.17 -0.04 3.93 3.97 1v6rA20 SER 5 H -0.01 0.06 -0.08 -0.55 8.46 7.88 1v6rA20 SER 5 HA -0.01 0.28 0.86 -0.75 4.49 4.88 1v6rA20 SER 5 HB2 -0.01 0.12 0.03 -0.04 3.95 4.05 1v6rA20 SER 5 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.81 1v6rA20 LEU 6 H -0.01 0.29 0.01 -0.55 8.37 8.11 1v6rA20 LEU 6 HA -0.03 0.06 0.23 -0.75 4.35 3.85 1v6rA20 LEU 6 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1v6rA20 LEU 6 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.63 1v6rA20 LEU 6 HG 0.00 -0.00 0.00 -0.04 1.64 1.60 1v6rA20 LEU 6 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1v6rA20 LEU 6 HD23 0.01 0.03 0.00 -0.04 0.89 0.89 1v6rA20 MET 7 H -0.03 -0.05 -0.68 -0.55 8.47 7.16 1v6rA20 MET 7 HA -0.04 0.19 0.60 -0.75 4.52 4.52 1v6rA20 MET 7 HB2 -0.02 -0.02 0.01 -0.04 2.15 2.07 1v6rA20 MET 7 HB3 -0.03 -0.06 -0.04 -0.04 2.03 1.87 1v6rA20 MET 7 HG2 -0.03 0.01 0.08 -0.04 2.63 2.64 1v6rA20 MET 7 HG3 -0.03 0.04 0.11 -0.04 2.56 2.64 1v6rA20 MET 7 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 1v6rA20 ASP 8 H -0.07 0.46 -0.33 -0.55 8.40 7.91 1v6rA20 ASP 8 HA -0.08 0.06 0.31 -0.75 4.63 4.16 1v6rA20 ASP 8 HB2 -0.09 0.15 0.13 -0.04 2.71 2.86 1v6rA20 ASP 8 HB3 -0.19 -0.17 -0.02 -0.04 2.70 2.28 1v6rA20 LYS 9 H -0.20 -0.09 0.10 -0.55 8.42 7.67 1v6rA20 LYS 9 HA -0.22 0.37 0.89 -0.75 4.32 4.60 1v6rA20 LYS 9 HB2 -0.16 -0.20 0.22 -0.04 1.87 1.68 1v6rA20 LYS 9 HB3 -0.12 0.10 0.08 -0.04 1.79 1.81 1v6rA20 LYS 9 HG2 -0.09 -0.16 -0.27 -0.04 1.46 0.89 1v6rA20 LYS 9 HG3 -0.06 0.02 -0.02 -0.04 1.46 1.36 1v6rA20 LYS 9 HD2 -0.08 0.50 -0.20 -0.04 1.69 1.87 1v6rA20 LYS 9 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.52 1v6rA20 LYS 9 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 1v6rA20 LYS 9 HE3 -0.05 0.01 0.08 -0.04 2.99 2.99 1v6rA20 GLU 10 H -0.32 0.17 0.20 -0.55 8.60 8.11 1v6rA20 GLU 10 HA -1.65 0.19 0.53 -0.75 4.29 2.61 1v6rA20 GLU 10 HB2 -0.10 0.12 0.13 -0.04 2.09 2.20 1v6rA20 GLU 10 HB3 -0.18 -0.05 0.18 -0.04 1.99 1.91 1v6rA20 GLU 10 HG2 -0.02 -0.01 -0.14 -0.04 2.34 2.13 1v6rA20 GLU 10 HG3 -0.14 -0.03 -0.02 -0.04 2.34 2.11 1v6rA20 CYS 11 H -0.40 -0.02 -0.10 -0.55 8.50 7.44 1v6rA20 CYS 11 HA -1.05 0.17 0.44 -0.75 4.58 3.38 1v6rA20 CYS 11 HB2 -0.10 0.03 0.11 -0.04 2.97 2.97 1v6rA20 CYS 11 HB3 -0.19 -0.02 0.00 -0.04 2.97 2.73 1v6rA20 VAL 12 H -0.60 0.06 -0.94 -0.55 8.24 6.21 1v6rA20 VAL 12 HA -0.20 0.08 0.37 -0.75 4.13 3.62 1v6rA20 VAL 12 HB -0.36 0.31 -0.11 -0.04 2.12 1.92 1v6rA20 VAL 12 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.74 1v6rA20 VAL 12 HG23 -0.14 -0.04 -0.44 -0.04 0.95 0.29 1v6rA20 TYR 13 H -0.84 0.27 -0.26 -0.55 8.29 6.91 1v6rA20 TYR 13 HA -0.12 0.05 0.17 -0.75 4.56 3.91 1v6rA20 TYR 13 HB2 -0.26 0.12 0.01 -0.04 3.06 2.89 1v6rA20 TYR 13 HB3 -0.11 -0.14 -0.03 -0.04 2.98 2.66 1v6rA20 TYR 13 HD2 -0.13 0.01 -0.01 -0.04 7.15 6.98 1v6rA20 TYR 13 HE2 -0.08 0.03 0.02 -0.04 6.85 6.78 1v6rA20 PHE 14 H -0.64 0.19 -0.89 -0.55 8.34 6.45 1v6rA20 PHE 14 HA 0.04 0.03 0.37 -0.75 4.62 4.31 1v6rA20 PHE 14 HB2 0.01 0.06 -0.10 -0.04 3.15 3.08 1v6rA20 PHE 14 HB3 0.01 -0.01 0.08 -0.04 3.06 3.10 1v6rA20 PHE 14 HD2 0.02 0.06 0.01 -0.04 7.28 7.32 1v6rA20 PHE 14 HE2 0.02 -0.08 0.01 -0.04 7.38 7.29 1v6rA20 PHE 14 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.16 1v6rA20 CYS 15 H 0.07 0.56 -0.33 -0.55 8.50 8.26 1v6rA20 CYS 15 HA 0.10 0.05 0.49 -0.75 4.58 4.47 1v6rA20 CYS 15 HB2 0.03 0.04 0.08 -0.04 2.97 3.09 1v6rA20 CYS 15 HB3 0.05 0.02 0.07 -0.04 2.97 3.07 1v6rA20 HIS 16 H 0.17 0.31 -0.92 -0.55 8.41 7.43 1v6rA20 HIS 16 HA 0.01 -0.03 0.27 -0.75 4.63 4.13 1v6rA20 HIS 16 HB2 0.02 -0.03 -0.36 -0.04 3.26 2.85 1v6rA20 HIS 16 HB3 0.01 0.13 0.42 -0.04 3.20 3.71 1v6rA20 HIS 16 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.92 1v6rA20 HIS 16 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 1v6rA20 LEU 17 H 0.10 0.25 -0.17 -0.55 8.37 8.00 1v6rA20 LEU 17 HA -0.04 0.21 0.73 -0.75 4.35 4.49 1v6rA20 LEU 17 HB2 0.17 -0.09 -0.33 -0.04 1.64 1.35 1v6rA20 LEU 17 HB3 0.09 0.01 -0.03 -0.04 1.64 1.68 1v6rA20 LEU 17 HG 0.01 -0.01 -0.17 -0.04 1.64 1.43 1v6rA20 LEU 17 HD13 -0.01 0.04 -0.25 -0.04 0.93 0.68 1v6rA20 LEU 17 HD23 0.05 0.07 -0.41 -0.04 0.89 0.56 1v6rA20 ASP 18 H -0.14 0.25 -0.34 -0.55 8.40 7.62 1v6rA20 ASP 18 HA -0.21 -0.01 0.28 -0.75 4.63 3.94 1v6rA20 ASP 18 HB2 -0.23 -0.00 0.03 -0.04 2.71 2.48 1v6rA20 ASP 18 HB3 -0.16 -0.01 -0.04 -0.04 2.70 2.46 1v6rA20 ILE 19 H -0.25 0.04 -0.08 -0.55 8.25 7.41 1v6rA20 ILE 19 HA -0.99 0.04 0.39 -0.75 4.18 2.87 1v6rA20 ILE 19 HB -0.09 -0.00 -0.02 -0.04 1.89 1.74 1v6rA20 ILE 19 HG12 -0.43 -0.01 0.09 -0.04 1.49 1.09 1v6rA20 ILE 19 HG13 -0.91 -0.09 -0.19 -0.04 1.21 -0.03 1v6rA20 ILE 19 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.86 1v6rA20 ILE 19 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.67 1v6rA20 ILE 20 H -1.17 0.15 0.12 -0.55 8.25 6.81 1v6rA20 ILE 20 HA -0.92 0.16 0.91 -0.75 4.18 3.57 1v6rA20 ILE 20 HB -0.28 -0.02 0.22 -0.04 1.89 1.76 1v6rA20 ILE 20 HG12 -0.50 0.27 -0.15 -0.04 1.49 1.07 1v6rA20 ILE 20 HG13 -0.17 -0.04 -0.01 -0.04 1.21 0.95 1v6rA20 ILE 20 HG23 0.14 -0.01 0.01 -0.04 0.93 1.02 1v6rA20 ILE 20 HD13 -0.33 0.04 -0.10 -0.04 0.88 0.45 1v6rA20 TRP 21 H -1.05 0.20 -0.21 -0.55 7.97 6.36 1v6rA20 TRP 21 HA 0.07 0.06 0.17 -0.75 4.62 4.17 1v6rA20 TRP 21 HB2 0.03 0.03 0.05 -0.04 3.23 3.29 1v6rA20 TRP 21 HB3 0.06 0.01 0.02 -0.04 3.23 3.28 1v6rA20 TRP 21 HD1 0.03 -0.00 -0.01 -0.04 7.22 7.20 1v6rA20 TRP 21 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 1v6rA20 TRP 21 HE3 -0.01 -0.00 -0.37 -0.04 7.59 7.16 1v6rA20 TRP 21 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 1v6rA20 TRP 21 HZ3 -0.03 0.01 -0.04 -0.04 7.13 7.03 1v6rA20 TRP 21 HH2 -0.02 0.00 -0.00 -0.04 7.19 7.13