============================================================================= 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 -5.620 -0.352 -5.666 -99.200 -91.000 PHE 14 1.000 -3.577 -3.217 -0.717 -99.200 -91.000 HIS 16 0.900 4.317 3.941 -1.473 -99.200 -91.000 TRP 21 1.040 -4.085 11.690 3.988 -99.200 -91.000 TRP6 21 1.020 -2.038 10.552 3.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srbA6 CYS 1 HA 0.03 -0.02 0.14 -0.75 4.58 3.97 1srbA6 CYS 1 HB2 0.16 -0.03 -0.11 -0.04 2.97 2.94 1srbA6 CYS 1 HB3 0.07 -0.08 0.05 -0.04 2.97 2.96 1srbA6 SER 2 H 0.06 0.19 0.07 -0.55 8.46 8.24 1srbA6 SER 2 HA 0.05 0.13 0.76 -0.75 4.49 4.68 1srbA6 SER 2 HB2 0.03 0.07 -0.07 -0.04 3.95 3.94 1srbA6 SER 2 HB3 0.04 -0.01 0.09 -0.04 3.93 4.02 1srbA6 CYS 3 H 0.05 0.19 -0.00 -0.55 8.50 8.19 1srbA6 CYS 3 HA 0.08 0.19 0.86 -0.75 4.58 4.96 1srbA6 CYS 3 HB2 0.05 -0.01 0.14 -0.04 2.97 3.10 1srbA6 CYS 3 HB3 0.06 0.11 0.10 -0.04 2.97 3.20 1srbA6 LYS 4 H 0.05 0.18 -0.08 -0.55 8.42 8.01 1srbA6 LYS 4 HA 0.03 0.17 0.73 -0.75 4.32 4.50 1srbA6 LYS 4 HB2 0.03 0.04 -0.00 -0.04 1.87 1.90 1srbA6 LYS 4 HB3 0.03 -0.02 0.08 -0.04 1.79 1.83 1srbA6 LYS 4 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 1srbA6 LYS 4 HG3 0.03 -0.07 -0.11 -0.04 1.46 1.27 1srbA6 LYS 4 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1srbA6 LYS 4 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1srbA6 LYS 4 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1srbA6 LYS 4 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 1srbA6 ASP 5 H 0.03 0.13 0.14 -0.55 8.40 8.15 1srbA6 ASP 5 HA 0.03 0.03 0.32 -0.75 4.63 4.25 1srbA6 ASP 5 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 1srbA6 ASP 5 HB3 0.02 -0.01 0.09 -0.04 2.70 2.75 1srbA6 MET 6 H 0.05 0.09 -0.71 -0.55 8.47 7.35 1srbA6 MET 6 HA 0.07 0.08 0.59 -0.75 4.52 4.51 1srbA6 MET 6 HB2 0.10 0.10 -0.15 -0.04 2.15 2.15 1srbA6 MET 6 HB3 0.13 -0.30 0.06 -0.04 2.03 1.88 1srbA6 MET 6 HG2 0.26 -0.11 -0.03 -0.04 2.63 2.71 1srbA6 MET 6 HG3 0.10 0.17 -0.05 -0.04 2.56 2.75 1srbA6 MET 6 HE3 0.22 -0.02 0.03 -0.04 2.10 2.28 1srbA6 THR 7 H 0.07 -0.00 0.00 -0.55 8.28 7.80 1srbA6 THR 7 HA 0.02 0.26 0.74 -0.75 4.39 4.66 1srbA6 THR 7 HB 0.02 0.12 -0.00 -0.04 4.32 4.42 1srbA6 THR 7 HG23 0.03 -0.02 0.02 -0.04 1.22 1.20 1srbA6 ASP 8 H 0.00 0.06 0.12 -0.55 8.40 8.03 1srbA6 ASP 8 HA -0.00 0.29 0.85 -0.75 4.63 5.02 1srbA6 ASP 8 HB2 -0.02 -0.10 0.19 -0.04 2.71 2.74 1srbA6 ASP 8 HB3 -0.02 0.08 0.02 -0.04 2.70 2.74 1srbA6 LYS 9 H -0.03 0.12 0.15 -0.55 8.42 8.10 1srbA6 LYS 9 HA -0.05 0.12 0.35 -0.75 4.32 3.99 1srbA6 LYS 9 HB2 -0.04 0.02 0.18 -0.04 1.87 1.99 1srbA6 LYS 9 HB3 -0.06 -0.06 0.13 -0.04 1.79 1.77 1srbA6 LYS 9 HG2 -0.04 0.03 0.05 -0.04 1.46 1.46 1srbA6 LYS 9 HG3 -0.05 0.04 0.02 -0.04 1.46 1.44 1srbA6 LYS 9 HD2 -0.11 0.01 -0.14 -0.04 1.69 1.41 1srbA6 LYS 9 HD3 -0.06 -0.06 -0.17 -0.04 1.68 1.35 1srbA6 LYS 9 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1srbA6 LYS 9 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1srbA6 GLU 10 H -0.06 0.03 -0.12 -0.55 8.60 7.91 1srbA6 GLU 10 HA -0.26 0.11 0.32 -0.75 4.29 3.70 1srbA6 GLU 10 HB2 0.06 -0.18 0.03 -0.04 2.09 1.96 1srbA6 GLU 10 HB3 0.27 0.12 -0.05 -0.04 1.99 2.29 1srbA6 GLU 10 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 1srbA6 GLU 10 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.26 1srbA6 CYS 11 H -0.03 -0.04 -0.37 -0.55 8.50 7.51 1srbA6 CYS 11 HA 0.21 0.04 0.30 -0.75 4.58 4.38 1srbA6 CYS 11 HB2 0.09 -0.01 0.02 -0.04 2.97 3.03 1srbA6 CYS 11 HB3 0.02 0.13 0.06 -0.04 2.97 3.13 1srbA6 LEU 12 H -0.09 0.53 -0.22 -0.55 8.37 8.03 1srbA6 LEU 12 HA 0.10 -0.07 0.44 -0.75 4.35 4.07 1srbA6 LEU 12 HB2 -0.06 0.18 0.19 -0.04 1.64 1.91 1srbA6 LEU 12 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.54 1srbA6 LEU 12 HG -0.06 0.06 -0.08 -0.04 1.64 1.52 1srbA6 LEU 12 HD13 -0.18 -0.00 -0.03 -0.04 0.93 0.68 1srbA6 LEU 12 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1srbA6 TYR 13 H -0.17 0.57 -0.00 -0.55 8.29 8.14 1srbA6 TYR 13 HA -0.14 -0.01 0.30 -0.75 4.56 3.96 1srbA6 TYR 13 HB2 -0.29 -0.07 0.09 -0.04 3.06 2.75 1srbA6 TYR 13 HB3 -0.85 0.11 0.06 -0.04 2.98 2.26 1srbA6 TYR 13 HD2 0.10 -0.03 -0.04 -0.04 7.15 7.15 1srbA6 TYR 13 HE2 0.05 -0.02 0.01 -0.04 6.85 6.85 1srbA6 PHE 14 H -0.52 0.29 -0.89 -0.55 8.34 6.67 1srbA6 PHE 14 HA -0.06 0.10 0.66 -0.75 4.62 4.56 1srbA6 PHE 14 HB2 0.05 0.04 0.11 -0.04 3.15 3.31 1srbA6 PHE 14 HB3 0.03 -0.05 0.03 -0.04 3.06 3.03 1srbA6 PHE 14 HD2 0.10 0.03 -0.13 -0.04 7.28 7.24 1srbA6 PHE 14 HE2 0.16 -0.08 -0.20 -0.04 7.38 7.22 1srbA6 PHE 14 HZ 0.07 -0.11 -0.11 -0.04 7.32 7.13 1srbA6 CYS 15 H 0.10 0.44 0.28 -0.55 8.50 8.77 1srbA6 CYS 15 HA 0.06 0.11 0.73 -0.75 4.58 4.73 1srbA6 CYS 15 HB2 0.10 -0.01 0.12 -0.04 2.97 3.13 1srbA6 CYS 15 HB3 0.06 -0.02 0.15 -0.04 2.97 3.12 1srbA6 HIS 16 H 0.07 0.30 0.28 -0.55 8.41 8.52 1srbA6 HIS 16 HA -0.03 0.11 0.59 -0.75 4.63 4.55 1srbA6 HIS 16 HB2 -0.04 -0.11 0.14 -0.04 3.26 3.21 1srbA6 HIS 16 HB3 -0.04 -0.01 -0.01 -0.04 3.20 3.10 1srbA6 HIS 16 HD2 -0.01 -0.00 0.05 -0.04 6.97 6.96 1srbA6 HIS 16 HE1 0.02 0.09 -0.04 -0.04 7.75 7.78 1srbA6 GLN 17 H -0.06 0.36 -0.40 -0.55 8.47 7.83 1srbA6 GLN 17 HA -0.10 0.15 0.70 -0.75 4.36 4.36 1srbA6 GLN 17 HB2 -0.05 -0.14 -0.31 -0.04 2.15 1.61 1srbA6 GLN 17 HB3 -0.32 0.17 0.15 -0.04 2.02 1.97 1srbA6 GLN 17 HG2 -0.12 0.04 0.09 -0.04 2.40 2.36 1srbA6 GLN 17 HG3 -0.04 0.00 -0.01 -0.04 2.39 2.30 1srbA6 GLN 17 HE21 0.08 0.03 0.03 -0.04 6.97 7.07 1srbA6 GLN 17 HE22 0.25 -0.06 0.01 -0.04 7.69 7.86 1srbA6 ASP 18 H -0.16 0.13 -0.36 -0.55 8.40 7.47 1srbA6 ASP 18 HA -0.17 0.18 0.91 -0.75 4.63 4.79 1srbA6 ASP 18 HB2 -0.06 0.10 0.17 -0.04 2.71 2.88 1srbA6 ASP 18 HB3 -0.05 -0.09 0.10 -0.04 2.70 2.61 1srbA6 VAL 19 H -0.25 0.19 0.15 -0.55 8.24 7.78 1srbA6 VAL 19 HA -0.34 0.18 0.86 -0.75 4.13 4.09 1srbA6 VAL 19 HB -0.35 -0.00 -0.01 -0.04 2.12 1.72 1srbA6 VAL 19 HG13 -0.38 0.01 -0.06 -0.04 0.97 0.50 1srbA6 VAL 19 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.77 1srbA6 ILE 20 H -0.56 0.21 0.11 -0.55 8.25 7.46 1srbA6 ILE 20 HA -0.92 0.13 0.83 -0.75 4.18 3.47 1srbA6 ILE 20 HB -0.23 -0.00 0.11 -0.04 1.89 1.72 1srbA6 ILE 20 HG12 -0.30 0.11 -0.19 -0.04 1.49 1.07 1srbA6 ILE 20 HG13 -0.31 -0.04 -0.47 -0.04 1.21 0.34 1srbA6 ILE 20 HG23 -0.12 -0.00 -0.08 -0.04 0.93 0.68 1srbA6 ILE 20 HD13 -0.12 0.00 -0.07 -0.04 0.88 0.65 1srbA6 TRP 21 H -0.05 0.19 0.03 -0.55 7.97 7.59 1srbA6 TRP 21 HA -0.01 0.16 0.39 -0.75 4.62 4.40 1srbA6 TRP 21 HB2 -0.01 0.01 0.02 -0.04 3.23 3.21 1srbA6 TRP 21 HB3 -0.01 0.10 -0.03 -0.04 3.23 3.24 1srbA6 TRP 21 HD1 -0.01 0.02 -0.12 -0.04 7.22 7.07 1srbA6 TRP 21 HE1 -0.02 0.01 -0.09 -0.04 10.20 10.07 1srbA6 TRP 21 HE3 -0.02 -0.03 0.08 -0.04 7.59 7.58 1srbA6 TRP 21 HZ2 -0.02 -0.01 0.01 -0.04 7.44 7.37 1srbA6 TRP 21 HZ3 -0.03 0.00 0.05 -0.04 7.13 7.11 1srbA6 TRP 21 HH2 -0.04 0.04 0.05 -0.04 7.19 7.20