============================================================================= 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 -6.332 -0.097 -4.563 -99.200 -91.000 PHE 14 1.000 -3.090 -3.256 -0.307 -99.200 -91.000 HIS 16 0.900 4.443 3.529 -2.839 -99.200 -91.000 TRP 21 1.040 -8.375 3.145 -13.585 -99.200 -91.000 TRP6 21 1.020 -8.457 1.470 -11.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srbA8 CYS 1 HA 0.04 0.02 0.13 -0.75 4.58 4.02 1srbA8 CYS 1 HB2 -0.04 -0.06 -0.09 -0.04 2.97 2.74 1srbA8 CYS 1 HB3 0.00 -0.06 -0.04 -0.04 2.97 2.83 1srbA8 SER 2 H 0.03 0.19 -0.05 -0.55 8.46 8.08 1srbA8 SER 2 HA 0.02 0.12 0.81 -0.75 4.49 4.68 1srbA8 SER 2 HB2 0.02 0.04 -0.04 -0.04 3.95 3.93 1srbA8 SER 2 HB3 0.03 0.03 0.14 -0.04 3.93 4.09 1srbA8 CYS 3 H 0.02 0.21 -0.11 -0.55 8.50 8.07 1srbA8 CYS 3 HA 0.09 0.13 0.46 -0.75 4.58 4.51 1srbA8 CYS 3 HB2 0.02 -0.09 0.01 -0.04 2.97 2.87 1srbA8 CYS 3 HB3 0.05 -0.02 -0.03 -0.04 2.97 2.93 1srbA8 LYS 4 H 0.02 0.01 -0.04 -0.55 8.42 7.86 1srbA8 LYS 4 HA 0.01 -0.04 0.34 -0.75 4.32 3.88 1srbA8 LYS 4 HB2 0.02 -0.03 -0.29 -0.04 1.87 1.53 1srbA8 LYS 4 HB3 0.02 0.20 0.05 -0.04 1.79 2.01 1srbA8 LYS 4 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1srbA8 LYS 4 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1srbA8 LYS 4 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1srbA8 LYS 4 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1srbA8 LYS 4 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1srbA8 LYS 4 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1srbA8 ASP 5 H 0.02 0.03 0.05 -0.55 8.40 7.95 1srbA8 ASP 5 HA 0.01 0.01 0.31 -0.75 4.63 4.20 1srbA8 ASP 5 HB2 0.01 0.21 -0.19 -0.04 2.71 2.71 1srbA8 ASP 5 HB3 0.01 -0.01 0.23 -0.04 2.70 2.90 1srbA8 MET 6 H 0.03 -0.01 -0.17 -0.55 8.47 7.77 1srbA8 MET 6 HA 0.04 0.19 0.70 -0.75 4.52 4.70 1srbA8 MET 6 HB2 0.09 -0.01 -0.08 -0.04 2.15 2.12 1srbA8 MET 6 HB3 0.14 -0.24 0.11 -0.04 2.03 1.99 1srbA8 MET 6 HG2 0.06 0.10 -0.18 -0.04 2.63 2.57 1srbA8 MET 6 HG3 0.06 0.33 -0.39 -0.04 2.56 2.52 1srbA8 MET 6 HE3 0.14 -0.01 0.05 -0.04 2.10 2.25 1srbA8 THR 7 H 0.05 0.05 0.07 -0.55 8.28 7.90 1srbA8 THR 7 HA 0.00 0.27 0.72 -0.75 4.39 4.63 1srbA8 THR 7 HB -0.01 -0.05 0.20 -0.04 4.32 4.42 1srbA8 THR 7 HG23 0.02 0.06 -0.02 -0.04 1.22 1.23 1srbA8 ASP 8 H -0.03 0.09 0.16 -0.55 8.40 8.08 1srbA8 ASP 8 HA -0.07 0.26 0.83 -0.75 4.63 4.89 1srbA8 ASP 8 HB2 -0.03 0.09 0.04 -0.04 2.71 2.76 1srbA8 ASP 8 HB3 -0.04 -0.09 0.19 -0.04 2.70 2.72 1srbA8 LYS 9 H -0.05 0.12 0.17 -0.55 8.42 8.10 1srbA8 LYS 9 HA -0.08 0.10 0.37 -0.75 4.32 3.96 1srbA8 LYS 9 HB2 -0.04 0.04 0.18 -0.04 1.87 2.01 1srbA8 LYS 9 HB3 -0.04 -0.06 0.12 -0.04 1.79 1.77 1srbA8 LYS 9 HG2 -0.05 0.04 -0.14 -0.04 1.46 1.27 1srbA8 LYS 9 HG3 -0.04 0.01 0.08 -0.04 1.46 1.47 1srbA8 LYS 9 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1srbA8 LYS 9 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 1srbA8 LYS 9 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1srbA8 LYS 9 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 1srbA8 GLU 10 H -0.09 -0.05 -0.35 -0.55 8.60 7.57 1srbA8 GLU 10 HA -0.24 0.15 0.42 -0.75 4.29 3.86 1srbA8 GLU 10 HB2 0.01 -0.19 0.02 -0.04 2.09 1.89 1srbA8 GLU 10 HB3 0.16 0.14 -0.03 -0.04 1.99 2.22 1srbA8 GLU 10 HG2 0.01 0.10 -0.00 -0.04 2.34 2.41 1srbA8 GLU 10 HG3 -0.02 -0.13 0.02 -0.04 2.34 2.17 1srbA8 CYS 11 H -0.15 -0.06 -0.35 -0.55 8.50 7.40 1srbA8 CYS 11 HA -0.01 0.08 0.28 -0.75 4.58 4.17 1srbA8 CYS 11 HB2 -0.03 0.17 0.09 -0.04 2.97 3.17 1srbA8 CYS 11 HB3 -0.14 0.07 0.14 -0.04 2.97 3.00 1srbA8 LEU 12 H -0.28 0.62 -0.36 -0.55 8.37 7.81 1srbA8 LEU 12 HA -0.33 -0.08 0.47 -0.75 4.35 3.66 1srbA8 LEU 12 HB2 -0.16 0.24 0.16 -0.04 1.64 1.84 1srbA8 LEU 12 HB3 -0.09 -0.16 0.07 -0.04 1.64 1.42 1srbA8 LEU 12 HG -0.15 0.04 -0.15 -0.04 1.64 1.34 1srbA8 LEU 12 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1srbA8 LEU 12 HD23 -0.60 -0.01 -0.03 -0.04 0.89 0.21 1srbA8 TYR 13 H -0.26 0.40 -0.01 -0.55 8.29 7.87 1srbA8 TYR 13 HA -0.13 -0.06 0.36 -0.75 4.56 3.98 1srbA8 TYR 13 HB2 -0.23 -0.04 0.21 -0.04 3.06 2.96 1srbA8 TYR 13 HB3 -0.55 0.09 0.07 -0.04 2.98 2.54 1srbA8 TYR 13 HD2 0.16 -0.01 -0.08 -0.04 7.15 7.18 1srbA8 TYR 13 HE2 0.11 -0.01 0.02 -0.04 6.85 6.94 1srbA8 PHE 14 H -0.48 0.17 -0.96 -0.55 8.34 6.52 1srbA8 PHE 14 HA 0.05 0.09 0.65 -0.75 4.62 4.66 1srbA8 PHE 14 HB2 0.02 0.04 0.08 -0.04 3.15 3.26 1srbA8 PHE 14 HB3 0.04 -0.03 0.02 -0.04 3.06 3.05 1srbA8 PHE 14 HD2 0.15 0.05 -0.23 -0.04 7.28 7.21 1srbA8 PHE 14 HE2 0.04 -0.07 -0.17 -0.04 7.38 7.14 1srbA8 PHE 14 HZ 0.01 -0.09 -0.11 -0.04 7.32 7.08 1srbA8 CYS 15 H 0.01 0.41 0.24 -0.55 8.50 8.62 1srbA8 CYS 15 HA 0.08 0.12 0.67 -0.75 4.58 4.70 1srbA8 CYS 15 HB2 0.06 -0.04 0.02 -0.04 2.97 2.97 1srbA8 CYS 15 HB3 -0.07 -0.08 0.10 -0.04 2.97 2.88 1srbA8 HIS 16 H -0.02 0.04 0.28 -0.55 8.41 8.17 1srbA8 HIS 16 HA -0.05 0.15 0.62 -0.75 4.63 4.60 1srbA8 HIS 16 HB2 -0.08 -0.23 0.19 -0.04 3.26 3.10 1srbA8 HIS 16 HB3 -0.07 -0.01 -0.02 -0.04 3.20 3.06 1srbA8 HIS 16 HD2 -0.03 0.04 -0.35 -0.04 6.97 6.59 1srbA8 HIS 16 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.66 1srbA8 GLN 17 H -0.03 -0.09 -0.31 -0.55 8.47 7.49 1srbA8 GLN 17 HA -0.20 -0.09 0.12 -0.75 4.36 3.43 1srbA8 GLN 17 HB2 -0.20 0.14 -0.48 -0.04 2.15 1.57 1srbA8 GLN 17 HB3 -0.14 0.19 -0.02 -0.04 2.02 2.01 1srbA8 GLN 17 HG2 -0.33 -0.05 -0.06 -0.04 2.40 1.92 1srbA8 GLN 17 HG3 -0.88 -0.03 0.07 -0.04 2.39 1.50 1srbA8 GLN 17 HE21 -0.47 0.47 0.13 -0.04 6.97 7.05 1srbA8 GLN 17 HE22 -0.16 -0.11 0.02 -0.04 7.69 7.40 1srbA8 ASP 18 H -0.06 -0.06 -0.15 -0.55 8.40 7.57 1srbA8 ASP 18 HA -0.08 0.05 0.23 -0.75 4.63 4.08 1srbA8 ASP 18 HB2 -0.06 -0.02 0.07 -0.04 2.71 2.66 1srbA8 ASP 18 HB3 -0.12 -0.09 0.10 -0.04 2.70 2.55 1srbA8 VAL 19 H -0.22 0.02 -0.12 -0.55 8.24 7.38 1srbA8 VAL 19 HA -0.18 0.19 0.84 -0.75 4.13 4.23 1srbA8 VAL 19 HB -0.25 0.04 -0.06 -0.04 2.12 1.80 1srbA8 VAL 19 HG13 -0.54 -0.02 -0.02 -0.04 0.97 0.35 1srbA8 VAL 19 HG23 -0.58 -0.04 -0.09 -0.04 0.95 0.20 1srbA8 ILE 20 H -0.12 0.15 -0.02 -0.55 8.25 7.72 1srbA8 ILE 20 HA 0.04 0.09 0.61 -0.75 4.18 4.17 1srbA8 ILE 20 HB -0.12 0.14 -0.15 -0.04 1.89 1.72 1srbA8 ILE 20 HG12 0.12 -0.01 0.06 -0.04 1.49 1.62 1srbA8 ILE 20 HG13 0.16 -0.00 0.03 -0.04 1.21 1.36 1srbA8 ILE 20 HG23 -0.02 -0.00 0.03 -0.04 0.93 0.90 1srbA8 ILE 20 HD13 -0.02 0.00 0.01 -0.04 0.88 0.84 1srbA8 TRP 21 H 0.33 0.07 -0.11 -0.55 7.97 7.71 1srbA8 TRP 21 HA 0.02 0.21 0.50 -0.75 4.62 4.59 1srbA8 TRP 21 HB2 0.02 0.04 0.05 -0.04 3.23 3.30 1srbA8 TRP 21 HB3 0.02 -0.01 -0.00 -0.04 3.23 3.20 1srbA8 TRP 21 HD1 0.02 0.02 -0.00 -0.04 7.22 7.21 1srbA8 TRP 21 HE1 0.02 0.00 -0.01 -0.04 10.20 10.17 1srbA8 TRP 21 HE3 0.06 -0.08 -0.04 -0.04 7.59 7.50 1srbA8 TRP 21 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.40 1srbA8 TRP 21 HZ3 0.12 0.04 -0.02 -0.04 7.13 7.23 1srbA8 TRP 21 HH2 0.05 -0.00 -0.01 -0.04 7.19 7.18