============================================================================= 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 -6.179 -0.632 -4.424 -99.200 -91.000 PHE 14 1.000 -2.896 -2.874 0.336 -99.200 -91.000 HIS 16 0.900 3.677 3.516 -5.300 -99.200 -91.000 TRP 21 1.040 -11.204 7.471 -6.128 -99.200 -91.000 TRP6 21 1.020 -12.960 5.933 -5.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srbA2 CYS 1 HA 0.04 -0.04 0.15 -0.75 4.58 3.97 1srbA2 CYS 1 HB2 0.09 -0.05 0.07 -0.04 2.97 3.04 1srbA2 CYS 1 HB3 0.08 0.05 -0.02 -0.04 2.97 3.04 1srbA2 SER 2 H 0.04 0.11 0.03 -0.55 8.46 8.09 1srbA2 SER 2 HA 0.03 -0.04 0.31 -0.75 4.49 4.03 1srbA2 SER 2 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 1srbA2 SER 2 HB3 0.03 0.01 0.08 -0.04 3.93 4.00 1srbA2 CYS 3 H 0.04 0.09 -0.13 -0.55 8.50 7.95 1srbA2 CYS 3 HA 0.08 0.20 0.67 -0.75 4.58 4.78 1srbA2 CYS 3 HB2 0.03 -0.04 0.12 -0.04 2.97 3.04 1srbA2 CYS 3 HB3 0.03 -0.05 0.01 -0.04 2.97 2.92 1srbA2 LYS 4 H 0.05 0.48 -0.29 -0.55 8.42 8.10 1srbA2 LYS 4 HA 0.02 0.10 0.80 -0.75 4.32 4.49 1srbA2 LYS 4 HB2 0.02 0.06 0.01 -0.04 1.87 1.92 1srbA2 LYS 4 HB3 0.02 0.02 -0.06 -0.04 1.79 1.73 1srbA2 LYS 4 HG2 0.02 0.02 -0.05 -0.04 1.46 1.41 1srbA2 LYS 4 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 1srbA2 LYS 4 HD2 0.03 -0.06 -0.66 -0.04 1.69 0.96 1srbA2 LYS 4 HD3 0.02 -0.00 -0.21 -0.04 1.68 1.45 1srbA2 LYS 4 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 1srbA2 LYS 4 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.86 1srbA2 ASP 5 H 0.02 0.15 0.15 -0.55 8.40 8.18 1srbA2 ASP 5 HA 0.02 0.01 0.31 -0.75 4.63 4.22 1srbA2 ASP 5 HB2 0.02 -0.06 -0.15 -0.04 2.71 2.48 1srbA2 ASP 5 HB3 0.02 0.15 0.10 -0.04 2.70 2.92 1srbA2 MET 6 H 0.04 0.10 -0.48 -0.55 8.47 7.57 1srbA2 MET 6 HA 0.07 0.14 0.67 -0.75 4.52 4.64 1srbA2 MET 6 HB2 0.09 -0.04 -0.24 -0.04 2.15 1.92 1srbA2 MET 6 HB3 0.15 -0.12 0.05 -0.04 2.03 2.07 1srbA2 MET 6 HG2 0.20 -0.05 -0.05 -0.04 2.63 2.68 1srbA2 MET 6 HG3 0.08 0.15 -0.53 -0.04 2.56 2.22 1srbA2 MET 6 HE3 0.26 0.00 0.01 -0.04 2.10 2.33 1srbA2 THR 7 H 0.05 0.11 0.13 -0.55 8.28 8.02 1srbA2 THR 7 HA 0.00 0.25 0.82 -0.75 4.39 4.71 1srbA2 THR 7 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 1srbA2 THR 7 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 1srbA2 ASP 8 H -0.03 0.19 0.13 -0.55 8.40 8.15 1srbA2 ASP 8 HA -0.05 0.13 0.35 -0.75 4.63 4.30 1srbA2 ASP 8 HB2 -0.05 -0.11 0.20 -0.04 2.71 2.70 1srbA2 ASP 8 HB3 -0.07 0.08 0.04 -0.04 2.70 2.72 1srbA2 LYS 9 H -0.07 0.10 -0.02 -0.55 8.42 7.88 1srbA2 LYS 9 HA -0.13 0.08 0.34 -0.75 4.32 3.85 1srbA2 LYS 9 HB2 -0.07 0.02 0.11 -0.04 1.87 1.89 1srbA2 LYS 9 HB3 -0.08 -0.06 0.07 -0.04 1.79 1.67 1srbA2 LYS 9 HG2 -0.12 0.04 -0.20 -0.04 1.46 1.13 1srbA2 LYS 9 HG3 -0.09 0.02 0.03 -0.04 1.46 1.38 1srbA2 LYS 9 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.55 1srbA2 LYS 9 HD3 -0.09 0.05 -0.02 -0.04 1.68 1.58 1srbA2 LYS 9 HE2 -0.06 -0.04 0.02 -0.04 2.99 2.87 1srbA2 LYS 9 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 1srbA2 GLU 10 H -0.09 -0.01 -0.30 -0.55 8.60 7.65 1srbA2 GLU 10 HA -0.25 0.06 0.35 -0.75 4.29 3.70 1srbA2 GLU 10 HB2 0.02 -0.08 0.19 -0.04 2.09 2.17 1srbA2 GLU 10 HB3 0.20 0.10 0.02 -0.04 1.99 2.27 1srbA2 GLU 10 HG2 0.04 0.08 0.04 -0.04 2.34 2.46 1srbA2 GLU 10 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.23 1srbA2 CYS 11 H -0.11 0.51 -0.04 -0.55 8.50 8.31 1srbA2 CYS 11 HA 0.06 0.06 0.35 -0.75 4.58 4.29 1srbA2 CYS 11 HB2 0.02 -0.01 0.06 -0.04 2.97 3.00 1srbA2 CYS 11 HB3 -0.06 0.03 0.10 -0.04 2.97 3.00 1srbA2 LEU 12 H -0.22 0.60 -0.12 -0.55 8.37 8.08 1srbA2 LEU 12 HA -0.17 -0.12 0.46 -0.75 4.35 3.77 1srbA2 LEU 12 HB2 -0.21 0.20 0.21 -0.04 1.64 1.79 1srbA2 LEU 12 HB3 -0.32 -0.05 0.03 -0.04 1.64 1.25 1srbA2 LEU 12 HG -0.25 0.03 -0.18 -0.04 1.64 1.20 1srbA2 LEU 12 HD13 -0.73 -0.01 -0.02 -0.04 0.93 0.13 1srbA2 LEU 12 HD23 -0.31 -0.03 0.01 -0.04 0.89 0.52 1srbA2 TYR 13 H -0.25 0.61 -0.05 -0.55 8.29 8.05 1srbA2 TYR 13 HA -0.12 -0.13 0.34 -0.75 4.56 3.89 1srbA2 TYR 13 HB2 -0.27 -0.02 0.13 -0.04 3.06 2.86 1srbA2 TYR 13 HB3 -0.68 0.17 0.08 -0.04 2.98 2.51 1srbA2 TYR 13 HD2 0.11 0.03 -0.03 -0.04 7.15 7.22 1srbA2 TYR 13 HE2 0.03 0.03 0.00 -0.04 6.85 6.87 1srbA2 PHE 14 H -0.46 0.36 -0.70 -0.55 8.34 6.99 1srbA2 PHE 14 HA -0.06 0.09 0.76 -0.75 4.62 4.65 1srbA2 PHE 14 HB2 0.03 0.08 0.06 -0.04 3.15 3.28 1srbA2 PHE 14 HB3 0.02 -0.06 0.05 -0.04 3.06 3.03 1srbA2 PHE 14 HD2 0.08 0.03 -0.14 -0.04 7.28 7.20 1srbA2 PHE 14 HE2 0.15 -0.09 -0.16 -0.04 7.38 7.24 1srbA2 PHE 14 HZ 0.06 -0.12 -0.07 -0.04 7.32 7.15 1srbA2 CYS 15 H 0.05 0.46 0.22 -0.55 8.50 8.69 1srbA2 CYS 15 HA 0.09 0.10 0.64 -0.75 4.58 4.65 1srbA2 CYS 15 HB2 0.10 0.07 0.08 -0.04 2.97 3.19 1srbA2 CYS 15 HB3 0.10 -0.20 0.17 -0.04 2.97 3.00 1srbA2 HIS 16 H 0.16 0.03 0.27 -0.55 8.41 8.32 1srbA2 HIS 16 HA -0.01 0.00 0.35 -0.75 4.63 4.22 1srbA2 HIS 16 HB2 -0.03 -0.06 0.04 -0.04 3.26 3.17 1srbA2 HIS 16 HB3 -0.02 0.01 -0.20 -0.04 3.20 2.95 1srbA2 HIS 16 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 1srbA2 HIS 16 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1srbA2 GLN 17 H 0.04 0.40 -0.46 -0.55 8.47 7.91 1srbA2 GLN 17 HA -0.09 0.12 0.09 -0.75 4.36 3.73 1srbA2 GLN 17 HB2 0.01 0.18 -0.26 -0.04 2.15 2.04 1srbA2 GLN 17 HB3 0.01 0.14 0.30 -0.04 2.02 2.44 1srbA2 GLN 17 HG2 0.03 -0.12 0.03 -0.04 2.40 2.30 1srbA2 GLN 17 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 1srbA2 GLN 17 HE21 0.07 -0.05 0.03 -0.04 6.97 6.98 1srbA2 GLN 17 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 1srbA2 ASP 18 H -0.04 0.12 -0.13 -0.55 8.40 7.81 1srbA2 ASP 18 HA 0.02 0.22 0.72 -0.75 4.63 4.82 1srbA2 ASP 18 HB2 0.07 -0.08 -0.03 -0.04 2.71 2.64 1srbA2 ASP 18 HB3 0.06 -0.02 0.12 -0.04 2.70 2.82 1srbA2 VAL 19 H -0.03 0.32 -0.19 -0.55 8.24 7.79 1srbA2 VAL 19 HA -0.07 0.14 0.72 -0.75 4.13 4.17 1srbA2 VAL 19 HB -0.39 -0.03 0.01 -0.04 2.12 1.67 1srbA2 VAL 19 HG13 -0.16 -0.00 -0.13 -0.04 0.97 0.64 1srbA2 VAL 19 HG23 0.18 0.02 -0.16 -0.04 0.95 0.95 1srbA2 ILE 20 H -0.67 0.18 0.09 -0.55 8.25 7.29 1srbA2 ILE 20 HA -0.24 0.15 0.88 -0.75 4.18 4.21 1srbA2 ILE 20 HB -0.17 0.05 -0.12 -0.04 1.89 1.62 1srbA2 ILE 20 HG12 -0.12 -0.03 -0.21 -0.04 1.49 1.09 1srbA2 ILE 20 HG13 -0.09 0.00 0.00 -0.04 1.21 1.09 1srbA2 ILE 20 HG23 -0.29 -0.00 0.08 -0.04 0.93 0.69 1srbA2 ILE 20 HD13 -0.07 0.00 -0.03 -0.04 0.88 0.74 1srbA2 TRP 21 H -0.03 0.22 0.01 -0.55 7.97 7.62 1srbA2 TRP 21 HA 0.02 0.22 0.62 -0.75 4.62 4.72 1srbA2 TRP 21 HB2 0.01 0.03 0.01 -0.04 3.23 3.23 1srbA2 TRP 21 HB3 0.01 0.02 0.03 -0.04 3.23 3.25 1srbA2 TRP 21 HD1 0.00 0.05 -0.15 -0.04 7.22 7.08 1srbA2 TRP 21 HE1 -0.00 0.03 -0.11 -0.04 10.20 10.07 1srbA2 TRP 21 HE3 0.02 -0.03 0.10 -0.04 7.59 7.63 1srbA2 TRP 21 HZ2 0.02 0.00 -0.03 -0.04 7.44 7.40 1srbA2 TRP 21 HZ3 0.02 -0.03 0.03 -0.04 7.13 7.12 1srbA2 TRP 21 HH2 0.03 -0.02 0.00 -0.04 7.19 7.17