============================================================================= 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 -6.103 0.283 -4.654 -99.200 -91.000 PHE 14 1.000 -3.354 -2.470 0.133 -99.200 -91.000 HIS 16 0.900 5.126 2.951 -2.829 -99.200 -91.000 TRP 21 1.040 -1.013 6.110 -10.403 -99.200 -91.000 TRP6 21 1.020 0.287 6.718 -12.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srbA9 CYS 1 HA 0.06 -0.04 0.13 -0.75 4.58 3.98 1srbA9 CYS 1 HB2 0.05 -0.00 0.09 -0.04 2.97 3.07 1srbA9 CYS 1 HB3 0.05 -0.05 0.05 -0.04 2.97 2.97 1srbA9 SER 2 H 0.05 0.18 0.07 -0.55 8.46 8.21 1srbA9 SER 2 HA 0.02 0.14 0.87 -0.75 4.49 4.77 1srbA9 SER 2 HB2 0.03 0.01 0.12 -0.04 3.95 4.06 1srbA9 SER 2 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.86 1srbA9 CYS 3 H 0.01 0.25 -0.00 -0.55 8.50 8.21 1srbA9 CYS 3 HA 0.03 0.15 0.72 -0.75 4.58 4.73 1srbA9 CYS 3 HB2 -0.01 0.06 0.16 -0.04 2.97 3.15 1srbA9 CYS 3 HB3 -0.01 -0.09 0.09 -0.04 2.97 2.92 1srbA9 LYS 4 H 0.03 0.31 -0.30 -0.55 8.42 7.91 1srbA9 LYS 4 HA 0.01 0.09 0.72 -0.75 4.32 4.39 1srbA9 LYS 4 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.79 1srbA9 LYS 4 HB3 0.02 0.06 0.07 -0.04 1.79 1.89 1srbA9 LYS 4 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 1srbA9 LYS 4 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 1srbA9 LYS 4 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 1srbA9 LYS 4 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1srbA9 LYS 4 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1srbA9 LYS 4 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1srbA9 ASP 5 H 0.01 0.18 0.13 -0.55 8.40 8.17 1srbA9 ASP 5 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1srbA9 ASP 5 HB2 0.01 0.11 -0.08 -0.04 2.71 2.71 1srbA9 ASP 5 HB3 0.01 0.01 0.16 -0.04 2.70 2.84 1srbA9 MET 6 H 0.01 0.08 -0.16 -0.55 8.47 7.85 1srbA9 MET 6 HA 0.04 0.26 0.68 -0.75 4.52 4.74 1srbA9 MET 6 HB2 0.02 0.00 -0.09 -0.04 2.15 2.04 1srbA9 MET 6 HB3 0.04 -0.24 0.09 -0.04 2.03 1.88 1srbA9 MET 6 HG2 0.05 0.27 -0.62 -0.04 2.63 2.29 1srbA9 MET 6 HG3 0.07 -0.03 -0.06 -0.04 2.56 2.50 1srbA9 MET 6 HE3 0.29 0.02 0.01 -0.04 2.10 2.38 1srbA9 THR 7 H 0.01 0.09 0.08 -0.55 8.28 7.91 1srbA9 THR 7 HA -0.01 0.31 0.79 -0.75 4.39 4.72 1srbA9 THR 7 HB -0.02 0.06 0.19 -0.04 4.32 4.52 1srbA9 THR 7 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 1srbA9 ASP 8 H -0.03 0.06 -0.30 -0.55 8.40 7.58 1srbA9 ASP 8 HA -0.06 0.06 0.30 -0.75 4.63 4.18 1srbA9 ASP 8 HB2 -0.03 0.04 -0.17 -0.04 2.71 2.51 1srbA9 ASP 8 HB3 -0.04 0.15 0.38 -0.04 2.70 3.15 1srbA9 LYS 9 H -0.06 0.64 0.04 -0.55 8.42 8.49 1srbA9 LYS 9 HA -0.08 0.09 0.34 -0.75 4.32 3.92 1srbA9 LYS 9 HB2 -0.06 0.09 0.14 -0.04 1.87 2.00 1srbA9 LYS 9 HB3 -0.07 -0.08 0.06 -0.04 1.79 1.66 1srbA9 LYS 9 HG2 -0.08 -0.00 -0.15 -0.04 1.46 1.19 1srbA9 LYS 9 HG3 -0.07 0.03 0.03 -0.04 1.46 1.41 1srbA9 LYS 9 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 1srbA9 LYS 9 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.52 1srbA9 LYS 9 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 1srbA9 LYS 9 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1srbA9 GLU 10 H -0.10 0.06 -0.30 -0.55 8.60 7.71 1srbA9 GLU 10 HA -0.32 0.14 0.32 -0.75 4.29 3.68 1srbA9 GLU 10 HB2 -0.00 -0.29 0.06 -0.04 2.09 1.82 1srbA9 GLU 10 HB3 0.18 0.13 -0.04 -0.04 1.99 2.23 1srbA9 GLU 10 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.23 1srbA9 GLU 10 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1srbA9 CYS 11 H -0.15 -0.12 -0.26 -0.55 8.50 7.42 1srbA9 CYS 11 HA 0.01 0.10 0.29 -0.75 4.58 4.23 1srbA9 CYS 11 HB2 -0.02 -0.16 0.08 -0.04 2.97 2.82 1srbA9 CYS 11 HB3 -0.13 0.12 0.04 -0.04 2.97 2.96 1srbA9 LEU 12 H -0.23 0.58 -0.28 -0.55 8.37 7.89 1srbA9 LEU 12 HA -0.22 -0.14 0.41 -0.75 4.35 3.65 1srbA9 LEU 12 HB2 -0.10 0.22 0.16 -0.04 1.64 1.88 1srbA9 LEU 12 HB3 0.00 0.05 -0.04 -0.04 1.64 1.61 1srbA9 LEU 12 HG -0.09 0.02 -0.15 -0.04 1.64 1.38 1srbA9 LEU 12 HD13 0.08 -0.00 -0.02 -0.04 0.93 0.95 1srbA9 LEU 12 HD23 -0.33 -0.05 -0.04 -0.04 0.89 0.44 1srbA9 TYR 13 H -0.24 0.53 -0.09 -0.55 8.29 7.94 1srbA9 TYR 13 HA -0.06 -0.00 0.25 -0.75 4.56 4.00 1srbA9 TYR 13 HB2 -0.23 -0.04 0.10 -0.04 3.06 2.85 1srbA9 TYR 13 HB3 -0.61 0.08 0.04 -0.04 2.98 2.46 1srbA9 TYR 13 HD2 0.19 -0.00 -0.05 -0.04 7.15 7.25 1srbA9 TYR 13 HE2 0.09 -0.01 0.02 -0.04 6.85 6.91 1srbA9 PHE 14 H -0.33 0.21 -0.99 -0.55 8.34 6.67 1srbA9 PHE 14 HA 0.02 0.13 0.76 -0.75 4.62 4.77 1srbA9 PHE 14 HB2 0.02 0.04 0.12 -0.04 3.15 3.29 1srbA9 PHE 14 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 1srbA9 PHE 14 HD2 0.14 0.05 -0.28 -0.04 7.28 7.15 1srbA9 PHE 14 HE2 0.10 -0.08 -0.17 -0.04 7.38 7.18 1srbA9 PHE 14 HZ 0.02 -0.09 -0.08 -0.04 7.32 7.13 1srbA9 CYS 15 H 0.04 0.48 0.23 -0.55 8.50 8.70 1srbA9 CYS 15 HA 0.10 0.17 0.76 -0.75 4.58 4.85 1srbA9 CYS 15 HB2 0.06 -0.02 0.02 -0.04 2.97 2.99 1srbA9 CYS 15 HB3 -0.06 -0.06 0.06 -0.04 2.97 2.87 1srbA9 HIS 16 H 0.03 0.16 0.26 -0.55 8.41 8.31 1srbA9 HIS 16 HA 0.04 0.12 0.62 -0.75 4.63 4.65 1srbA9 HIS 16 HB2 0.00 -0.08 0.16 -0.04 3.26 3.30 1srbA9 HIS 16 HB3 0.05 -0.01 0.18 -0.04 3.20 3.38 1srbA9 HIS 16 HD2 0.02 0.05 -0.39 -0.04 6.97 6.61 1srbA9 HIS 16 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1srbA9 GLN 17 H 0.07 0.27 -1.06 -0.55 8.47 7.21 1srbA9 GLN 17 HA 0.10 0.08 0.67 -0.75 4.36 4.46 1srbA9 GLN 17 HB2 -0.14 -0.03 -0.22 -0.04 2.15 1.72 1srbA9 GLN 17 HB3 -0.12 0.12 -0.16 -0.04 2.02 1.82 1srbA9 GLN 17 HG2 -0.14 -0.09 0.07 -0.04 2.40 2.20 1srbA9 GLN 17 HG3 -0.93 -0.03 0.10 -0.04 2.39 1.49 1srbA9 GLN 17 HE21 -0.55 0.50 0.20 -0.04 6.97 7.08 1srbA9 GLN 17 HE22 -0.20 -0.10 0.09 -0.04 7.69 7.44 1srbA9 ASP 18 H 0.06 0.15 -0.44 -0.55 8.40 7.62 1srbA9 ASP 18 HA -0.02 0.21 0.74 -0.75 4.63 4.81 1srbA9 ASP 18 HB2 0.02 0.09 -0.06 -0.04 2.71 2.72 1srbA9 ASP 18 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 1srbA9 VAL 19 H -0.02 0.17 -0.32 -0.55 8.24 7.52 1srbA9 VAL 19 HA -0.23 0.18 0.71 -0.75 4.13 4.03 1srbA9 VAL 19 HB -0.30 0.02 -0.10 -0.04 2.12 1.70 1srbA9 VAL 19 HG13 -0.86 0.01 -0.03 -0.04 0.97 0.05 1srbA9 VAL 19 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.73 1srbA9 ILE 20 H -0.63 0.16 0.02 -0.55 8.25 7.26 1srbA9 ILE 20 HA -0.20 0.17 0.70 -0.75 4.18 4.09 1srbA9 ILE 20 HB -0.20 0.03 0.01 -0.04 1.89 1.70 1srbA9 ILE 20 HG12 -0.12 -0.02 -0.01 -0.04 1.49 1.30 1srbA9 ILE 20 HG13 -0.10 0.02 -0.01 -0.04 1.21 1.08 1srbA9 ILE 20 HG23 -0.34 0.00 0.12 -0.04 0.93 0.67 1srbA9 ILE 20 HD13 -0.09 0.00 0.00 -0.04 0.88 0.76 1srbA9 TRP 21 H -0.06 0.35 -0.15 -0.55 7.97 7.56 1srbA9 TRP 21 HA 0.00 0.22 0.62 -0.75 4.62 4.70 1srbA9 TRP 21 HB2 0.01 0.05 0.00 -0.04 3.23 3.25 1srbA9 TRP 21 HB3 0.02 0.01 0.01 -0.04 3.23 3.23 1srbA9 TRP 21 HD1 -0.02 0.05 -0.10 -0.04 7.22 7.12 1srbA9 TRP 21 HE1 -0.01 0.06 -0.07 -0.04 10.20 10.14 1srbA9 TRP 21 HE3 0.00 0.03 -0.00 -0.04 7.59 7.58 1srbA9 TRP 21 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.35 1srbA9 TRP 21 HZ3 -0.00 0.00 -0.02 -0.04 7.13 7.07 1srbA9 TRP 21 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.11