============================================================================= 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 -6.172 -0.472 -4.617 -99.200 -91.000 PHE 14 1.000 -3.082 -3.189 -0.039 -99.200 -91.000 HIS 16 0.900 4.198 3.882 -2.851 -99.200 -91.000 TRP 21 1.040 -1.403 11.273 4.467 -99.200 -91.000 TRP6 21 1.020 0.422 10.131 3.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srbA4 CYS 1 HA 0.07 -0.04 0.15 -0.75 4.58 4.01 1srbA4 CYS 1 HB2 0.10 -0.03 -0.09 -0.04 2.97 2.90 1srbA4 CYS 1 HB3 0.10 -0.05 0.10 -0.04 2.97 3.07 1srbA4 SER 2 H 0.08 0.14 0.11 -0.55 8.46 8.24 1srbA4 SER 2 HA 0.05 0.19 0.82 -0.75 4.49 4.80 1srbA4 SER 2 HB2 0.05 -0.00 0.03 -0.04 3.95 3.99 1srbA4 SER 2 HB3 0.04 -0.04 -0.00 -0.04 3.93 3.89 1srbA4 CYS 3 H 0.05 0.22 -0.01 -0.55 8.50 8.21 1srbA4 CYS 3 HA 0.09 0.15 0.70 -0.75 4.58 4.76 1srbA4 CYS 3 HB2 0.04 0.03 0.17 -0.04 2.97 3.18 1srbA4 CYS 3 HB3 0.05 0.00 0.04 -0.04 2.97 3.03 1srbA4 LYS 4 H 0.06 0.27 -0.22 -0.55 8.42 7.98 1srbA4 LYS 4 HA 0.03 0.12 0.86 -0.75 4.32 4.58 1srbA4 LYS 4 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1srbA4 LYS 4 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 1srbA4 LYS 4 HG2 0.04 -0.15 -0.20 -0.04 1.46 1.10 1srbA4 LYS 4 HG3 0.03 0.05 -0.04 -0.04 1.46 1.46 1srbA4 LYS 4 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1srbA4 LYS 4 HD3 0.03 0.08 -0.05 -0.04 1.68 1.69 1srbA4 LYS 4 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1srbA4 LYS 4 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.89 1srbA4 ASP 5 H 0.04 0.22 0.15 -0.55 8.40 8.25 1srbA4 ASP 5 HA 0.03 0.04 0.30 -0.75 4.63 4.25 1srbA4 ASP 5 HB2 0.02 0.00 -0.19 -0.04 2.71 2.51 1srbA4 ASP 5 HB3 0.03 0.07 0.37 -0.04 2.70 3.13 1srbA4 MET 6 H 0.05 0.09 -0.02 -0.55 8.47 8.05 1srbA4 MET 6 HA 0.08 0.17 0.63 -0.75 4.52 4.64 1srbA4 MET 6 HB2 0.09 0.02 -0.23 -0.04 2.15 1.99 1srbA4 MET 6 HB3 0.11 -0.27 -0.03 -0.04 2.03 1.80 1srbA4 MET 6 HG2 0.36 -0.02 -0.16 -0.04 2.63 2.77 1srbA4 MET 6 HG3 0.15 0.24 -0.32 -0.04 2.56 2.60 1srbA4 MET 6 HE3 0.24 0.02 -0.02 -0.04 2.10 2.30 1srbA4 THR 7 H 0.04 -0.02 -0.01 -0.55 8.28 7.75 1srbA4 THR 7 HA 0.01 0.28 0.77 -0.75 4.39 4.70 1srbA4 THR 7 HB -0.00 0.04 0.18 -0.04 4.32 4.49 1srbA4 THR 7 HG23 0.02 0.05 -0.06 -0.04 1.22 1.18 1srbA4 ASP 8 H -0.02 -0.01 0.14 -0.55 8.40 7.96 1srbA4 ASP 8 HA -0.03 0.28 0.81 -0.75 4.63 4.93 1srbA4 ASP 8 HB2 -0.03 -0.08 0.14 -0.04 2.71 2.70 1srbA4 ASP 8 HB3 -0.05 0.08 0.02 -0.04 2.70 2.71 1srbA4 LYS 9 H -0.05 0.13 0.19 -0.55 8.42 8.13 1srbA4 LYS 9 HA -0.08 0.14 0.38 -0.75 4.32 4.00 1srbA4 LYS 9 HB2 -0.05 0.04 0.18 -0.04 1.87 2.00 1srbA4 LYS 9 HB3 -0.06 -0.06 0.15 -0.04 1.79 1.78 1srbA4 LYS 9 HG2 -0.07 0.04 -0.11 -0.04 1.46 1.28 1srbA4 LYS 9 HG3 -0.05 0.03 0.06 -0.04 1.46 1.45 1srbA4 LYS 9 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 1srbA4 LYS 9 HD3 -0.04 0.05 0.00 -0.04 1.68 1.65 1srbA4 LYS 9 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 1srbA4 LYS 9 HE3 -0.04 -0.06 0.05 -0.04 2.99 2.90 1srbA4 GLU 10 H -0.08 -0.03 -0.12 -0.55 8.60 7.83 1srbA4 GLU 10 HA -0.28 0.15 0.38 -0.75 4.29 3.79 1srbA4 GLU 10 HB2 0.01 -0.22 0.07 -0.04 2.09 1.90 1srbA4 GLU 10 HB3 0.19 0.15 -0.03 -0.04 1.99 2.26 1srbA4 GLU 10 HG2 -0.02 -0.12 0.07 -0.04 2.34 2.23 1srbA4 GLU 10 HG3 0.05 0.07 0.03 -0.04 2.34 2.45 1srbA4 CYS 11 H -0.14 -0.08 -0.33 -0.55 8.50 7.40 1srbA4 CYS 11 HA -0.03 0.08 0.26 -0.75 4.58 4.14 1srbA4 CYS 11 HB2 0.02 -0.08 -0.07 -0.04 2.97 2.80 1srbA4 CYS 11 HB3 -0.04 0.14 0.00 -0.04 2.97 3.04 1srbA4 LEU 12 H -0.16 0.48 -0.27 -0.55 8.37 7.87 1srbA4 LEU 12 HA 0.05 -0.07 0.44 -0.75 4.35 4.02 1srbA4 LEU 12 HB2 -0.10 0.19 0.18 -0.04 1.64 1.87 1srbA4 LEU 12 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1srbA4 LEU 12 HG -0.13 0.02 -0.08 -0.04 1.64 1.41 1srbA4 LEU 12 HD13 -0.27 0.00 -0.02 -0.04 0.93 0.59 1srbA4 LEU 12 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.61 1srbA4 TYR 13 H -0.20 0.51 -0.07 -0.55 8.29 7.98 1srbA4 TYR 13 HA -0.10 -0.01 0.32 -0.75 4.56 4.01 1srbA4 TYR 13 HB2 -0.22 -0.05 0.14 -0.04 3.06 2.89 1srbA4 TYR 13 HB3 -0.57 0.10 0.06 -0.04 2.98 2.53 1srbA4 TYR 13 HD2 0.18 -0.03 -0.02 -0.04 7.15 7.24 1srbA4 TYR 13 HE2 0.05 -0.02 0.02 -0.04 6.85 6.87 1srbA4 PHE 14 H -0.38 0.27 -0.96 -0.55 8.34 6.72 1srbA4 PHE 14 HA -0.11 0.12 0.68 -0.75 4.62 4.56 1srbA4 PHE 14 HB2 0.03 0.06 0.08 -0.04 3.15 3.27 1srbA4 PHE 14 HB3 0.00 -0.05 0.03 -0.04 3.06 3.00 1srbA4 PHE 14 HD2 0.09 0.05 -0.26 -0.04 7.28 7.11 1srbA4 PHE 14 HE2 0.16 -0.07 -0.18 -0.04 7.38 7.24 1srbA4 PHE 14 HZ 0.06 -0.10 -0.11 -0.04 7.32 7.13 1srbA4 CYS 15 H 0.06 0.40 0.24 -0.55 8.50 8.65 1srbA4 CYS 15 HA -0.01 0.12 0.77 -0.75 4.58 4.70 1srbA4 CYS 15 HB2 0.11 -0.01 0.05 -0.04 2.97 3.07 1srbA4 CYS 15 HB3 0.15 -0.09 0.13 -0.04 2.97 3.12 1srbA4 HIS 16 H 0.13 0.17 0.30 -0.55 8.41 8.47 1srbA4 HIS 16 HA -0.05 0.11 0.52 -0.75 4.63 4.46 1srbA4 HIS 16 HB2 -0.05 -0.10 0.12 -0.04 3.26 3.20 1srbA4 HIS 16 HB3 -0.04 -0.00 0.01 -0.04 3.20 3.13 1srbA4 HIS 16 HD2 -0.00 0.00 0.02 -0.04 6.97 6.95 1srbA4 HIS 16 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 1srbA4 GLN 17 H -0.07 0.43 -0.32 -0.55 8.47 7.97 1srbA4 GLN 17 HA -0.10 0.16 0.67 -0.75 4.36 4.33 1srbA4 GLN 17 HB2 -0.12 -0.06 -0.09 -0.04 2.15 1.84 1srbA4 GLN 17 HB3 -0.26 0.04 0.17 -0.04 2.02 1.93 1srbA4 GLN 17 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.33 1srbA4 GLN 17 HG3 0.01 -0.03 -0.32 -0.04 2.39 2.01 1srbA4 GLN 17 HE21 0.07 0.03 -0.01 -0.04 6.97 7.02 1srbA4 GLN 17 HE22 0.14 -0.04 -0.01 -0.04 7.69 7.74 1srbA4 ASP 18 H -0.21 0.19 -0.51 -0.55 8.40 7.32 1srbA4 ASP 18 HA -0.21 0.16 0.84 -0.75 4.63 4.67 1srbA4 ASP 18 HB2 -0.20 0.12 0.02 -0.04 2.71 2.60 1srbA4 ASP 18 HB3 -0.22 -0.09 0.05 -0.04 2.70 2.41 1srbA4 VAL 19 H -0.49 0.27 0.14 -0.55 8.24 7.61 1srbA4 VAL 19 HA -0.40 0.15 0.83 -0.75 4.13 3.96 1srbA4 VAL 19 HB -1.34 -0.07 0.03 -0.04 2.12 0.70 1srbA4 VAL 19 HG13 -0.32 0.01 -0.11 -0.04 0.97 0.51 1srbA4 VAL 19 HG23 -1.43 0.02 0.08 -0.04 0.95 -0.42 1srbA4 ILE 20 H -0.28 0.19 0.00 -0.55 8.25 7.61 1srbA4 ILE 20 HA -0.09 0.22 0.75 -0.75 4.18 4.31 1srbA4 ILE 20 HB -0.10 0.08 -0.13 -0.04 1.89 1.70 1srbA4 ILE 20 HG12 0.05 -0.04 0.13 -0.04 1.49 1.59 1srbA4 ILE 20 HG13 0.03 0.03 0.06 -0.04 1.21 1.30 1srbA4 ILE 20 HG23 -0.04 -0.00 0.03 -0.04 0.93 0.88 1srbA4 ILE 20 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1srbA4 TRP 21 H 0.12 0.20 -0.30 -0.55 7.97 7.44 1srbA4 TRP 21 HA -0.01 0.19 0.49 -0.75 4.62 4.53 1srbA4 TRP 21 HB2 -0.01 0.04 0.04 -0.04 3.23 3.26 1srbA4 TRP 21 HB3 -0.01 -0.01 -0.02 -0.04 3.23 3.14 1srbA4 TRP 21 HD1 -0.01 0.00 0.00 -0.04 7.22 7.17 1srbA4 TRP 21 HE1 -0.02 0.01 0.01 -0.04 10.20 10.16 1srbA4 TRP 21 HE3 -0.03 -0.10 -0.09 -0.04 7.59 7.33 1srbA4 TRP 21 HZ2 -0.02 0.00 0.03 -0.04 7.44 7.40 1srbA4 TRP 21 HZ3 -0.06 0.01 -0.00 -0.04 7.13 7.04 1srbA4 TRP 21 HH2 -0.06 0.03 0.03 -0.04 7.19 7.16