============================================================================= 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 -6.201 -0.496 -4.748 -99.200 -91.000 PHE 14 1.000 -3.321 -2.977 -0.154 -99.200 -91.000 HIS 16 0.900 3.415 3.869 -4.798 -99.200 -91.000 TRP 21 1.040 -9.438 2.938 -10.612 -99.200 -91.000 TRP6 21 1.020 -9.874 4.969 -11.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srbA7 CYS 1 HA 0.03 -0.05 0.15 -0.75 4.58 3.95 1srbA7 CYS 1 HB2 0.07 -0.01 -0.06 -0.04 2.97 2.93 1srbA7 CYS 1 HB3 0.06 -0.07 0.11 -0.04 2.97 3.03 1srbA7 SER 2 H 0.04 0.11 0.08 -0.55 8.46 8.15 1srbA7 SER 2 HA 0.04 0.20 0.77 -0.75 4.49 4.75 1srbA7 SER 2 HB2 0.02 0.08 -0.07 -0.04 3.95 3.94 1srbA7 SER 2 HB3 0.03 0.04 -0.04 -0.04 3.93 3.92 1srbA7 CYS 3 H 0.04 0.01 0.15 -0.55 8.50 8.15 1srbA7 CYS 3 HA 0.08 0.17 0.76 -0.75 4.58 4.84 1srbA7 CYS 3 HB2 0.04 -0.03 0.12 -0.04 2.97 3.05 1srbA7 CYS 3 HB3 0.06 -0.03 -0.15 -0.04 2.97 2.80 1srbA7 LYS 4 H 0.03 0.00 0.18 -0.55 8.42 8.08 1srbA7 LYS 4 HA 0.02 0.06 0.33 -0.75 4.32 3.98 1srbA7 LYS 4 HB2 0.02 -0.04 0.14 -0.04 1.87 1.94 1srbA7 LYS 4 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 1srbA7 LYS 4 HG2 0.01 0.05 0.08 -0.04 1.46 1.55 1srbA7 LYS 4 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 1srbA7 LYS 4 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1srbA7 LYS 4 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1srbA7 LYS 4 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1srbA7 LYS 4 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1srbA7 ASP 5 H 0.03 0.09 -0.30 -0.55 8.40 7.67 1srbA7 ASP 5 HA 0.01 -0.00 0.39 -0.75 4.63 4.28 1srbA7 ASP 5 HB2 0.01 0.21 -0.01 -0.04 2.71 2.88 1srbA7 ASP 5 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.59 1srbA7 MET 6 H 0.05 0.43 -0.02 -0.55 8.47 8.38 1srbA7 MET 6 HA 0.06 0.18 0.67 -0.75 4.52 4.68 1srbA7 MET 6 HB2 0.13 0.05 -0.01 -0.04 2.15 2.28 1srbA7 MET 6 HB3 0.14 -0.29 0.11 -0.04 2.03 1.95 1srbA7 MET 6 HG2 0.30 -0.02 -0.06 -0.04 2.63 2.81 1srbA7 MET 6 HG3 0.09 0.06 -0.10 -0.04 2.56 2.57 1srbA7 MET 6 HE3 0.12 -0.01 -0.01 -0.04 2.10 2.16 1srbA7 THR 7 H 0.06 0.01 0.08 -0.55 8.28 7.87 1srbA7 THR 7 HA 0.02 0.25 0.67 -0.75 4.39 4.58 1srbA7 THR 7 HB 0.01 0.08 0.13 -0.04 4.32 4.49 1srbA7 THR 7 HG23 0.02 0.05 0.01 -0.04 1.22 1.25 1srbA7 ASP 8 H 0.00 -0.04 0.14 -0.55 8.40 7.95 1srbA7 ASP 8 HA -0.00 0.24 0.67 -0.75 4.63 4.78 1srbA7 ASP 8 HB2 -0.01 0.03 -0.16 -0.04 2.71 2.53 1srbA7 ASP 8 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 1srbA7 LYS 9 H -0.03 0.14 0.18 -0.55 8.42 8.15 1srbA7 LYS 9 HA -0.09 0.14 0.38 -0.75 4.32 4.00 1srbA7 LYS 9 HB2 -0.04 0.03 0.20 -0.04 1.87 2.02 1srbA7 LYS 9 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.79 1srbA7 LYS 9 HG2 -0.04 0.05 0.01 -0.04 1.46 1.43 1srbA7 LYS 9 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 1srbA7 LYS 9 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.65 1srbA7 LYS 9 HD3 -0.03 0.01 0.05 -0.04 1.68 1.67 1srbA7 LYS 9 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1srbA7 LYS 9 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1srbA7 GLU 10 H -0.03 -0.05 -0.12 -0.55 8.60 7.85 1srbA7 GLU 10 HA -0.21 0.13 0.36 -0.75 4.29 3.81 1srbA7 GLU 10 HB2 0.14 -0.21 0.08 -0.04 2.09 2.06 1srbA7 GLU 10 HB3 0.32 0.15 0.01 -0.04 1.99 2.42 1srbA7 GLU 10 HG2 0.04 0.12 0.06 -0.04 2.34 2.52 1srbA7 GLU 10 HG3 0.02 -0.14 0.12 -0.04 2.34 2.29 1srbA7 CYS 11 H 0.04 -0.10 -0.28 -0.55 8.50 7.61 1srbA7 CYS 11 HA 0.32 0.07 0.30 -0.75 4.58 4.52 1srbA7 CYS 11 HB2 -0.00 0.12 0.04 -0.04 2.97 3.09 1srbA7 CYS 11 HB3 0.08 0.15 -0.06 -0.04 2.97 3.11 1srbA7 LEU 12 H -0.13 0.50 -0.28 -0.55 8.37 7.92 1srbA7 LEU 12 HA -0.05 -0.08 0.43 -0.75 4.35 3.90 1srbA7 LEU 12 HB2 -0.19 0.16 0.19 -0.04 1.64 1.75 1srbA7 LEU 12 HB3 -0.38 -0.05 0.03 -0.04 1.64 1.19 1srbA7 LEU 12 HG -0.20 0.09 -0.05 -0.04 1.64 1.44 1srbA7 LEU 12 HD13 -0.70 -0.01 -0.01 -0.04 0.93 0.17 1srbA7 LEU 12 HD23 -0.16 -0.03 -0.03 -0.04 0.89 0.63 1srbA7 TYR 13 H -0.24 0.48 0.04 -0.55 8.29 8.03 1srbA7 TYR 13 HA -0.18 -0.11 0.39 -0.75 4.56 3.91 1srbA7 TYR 13 HB2 -0.37 -0.03 0.19 -0.04 3.06 2.81 1srbA7 TYR 13 HB3 -1.13 0.08 0.08 -0.04 2.98 1.97 1srbA7 TYR 13 HD2 0.04 -0.02 -0.01 -0.04 7.15 7.12 1srbA7 TYR 13 HE2 0.08 -0.02 0.01 -0.04 6.85 6.88 1srbA7 PHE 14 H -0.66 0.27 -0.65 -0.55 8.34 6.74 1srbA7 PHE 14 HA -0.06 0.07 0.64 -0.75 4.62 4.51 1srbA7 PHE 14 HB2 0.03 0.07 0.11 -0.04 3.15 3.32 1srbA7 PHE 14 HB3 0.02 -0.04 0.03 -0.04 3.06 3.03 1srbA7 PHE 14 HD2 0.11 0.04 -0.10 -0.04 7.28 7.28 1srbA7 PHE 14 HE2 0.14 -0.11 -0.21 -0.04 7.38 7.15 1srbA7 PHE 14 HZ 0.06 -0.09 -0.07 -0.04 7.32 7.17 1srbA7 CYS 15 H 0.11 0.49 0.23 -0.55 8.50 8.78 1srbA7 CYS 15 HA 0.06 0.07 0.52 -0.75 4.58 4.48 1srbA7 CYS 15 HB2 0.11 -0.02 0.09 -0.04 2.97 3.12 1srbA7 CYS 15 HB3 0.12 -0.16 0.14 -0.04 2.97 3.03 1srbA7 HIS 16 H 0.16 0.02 0.22 -0.55 8.41 8.26 1srbA7 HIS 16 HA -0.04 0.01 0.31 -0.75 4.63 4.17 1srbA7 HIS 16 HB2 -0.06 -0.07 0.04 -0.04 3.26 3.14 1srbA7 HIS 16 HB3 -0.06 -0.06 -0.18 -0.04 3.20 2.87 1srbA7 HIS 16 HD2 -0.02 0.01 0.02 -0.04 6.97 6.94 1srbA7 HIS 16 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1srbA7 GLN 17 H -0.02 0.31 -0.36 -0.55 8.47 7.85 1srbA7 GLN 17 HA -0.22 0.06 0.22 -0.75 4.36 3.67 1srbA7 GLN 17 HB2 -0.07 0.24 -0.44 -0.04 2.15 1.84 1srbA7 GLN 17 HB3 -0.10 -0.03 0.19 -0.04 2.02 2.05 1srbA7 GLN 17 HG2 -0.17 0.14 0.04 -0.04 2.40 2.36 1srbA7 GLN 17 HG3 -0.09 -0.05 0.01 -0.04 2.39 2.22 1srbA7 GLN 17 HE21 -0.11 -0.01 -0.02 -0.04 6.97 6.80 1srbA7 GLN 17 HE22 -0.16 -0.08 -0.10 -0.04 7.69 7.31 1srbA7 ASP 18 H -0.08 -0.02 -0.06 -0.55 8.40 7.69 1srbA7 ASP 18 HA -0.07 0.21 0.59 -0.75 4.63 4.62 1srbA7 ASP 18 HB2 0.01 -0.10 0.06 -0.04 2.71 2.64 1srbA7 ASP 18 HB3 0.00 -0.00 -0.06 -0.04 2.70 2.60 1srbA7 VAL 19 H -0.15 0.03 0.07 -0.55 8.24 7.65 1srbA7 VAL 19 HA -0.51 0.20 0.84 -0.75 4.13 3.90 1srbA7 VAL 19 HB -0.95 0.01 -0.05 -0.04 2.12 1.09 1srbA7 VAL 19 HG13 0.13 0.00 -0.14 -0.04 0.97 0.93 1srbA7 VAL 19 HG23 0.17 -0.02 0.02 -0.04 0.95 1.08 1srbA7 ILE 20 H -1.00 0.21 0.01 -0.55 8.25 6.92 1srbA7 ILE 20 HA -0.32 0.14 0.80 -0.75 4.18 4.05 1srbA7 ILE 20 HB -0.25 0.08 -0.12 -0.04 1.89 1.56 1srbA7 ILE 20 HG12 -0.10 0.00 -0.07 -0.04 1.49 1.28 1srbA7 ILE 20 HG13 -0.12 0.00 -0.01 -0.04 1.21 1.05 1srbA7 ILE 20 HG23 -0.30 0.01 0.09 -0.04 0.93 0.69 1srbA7 ILE 20 HD13 -0.09 0.01 -0.01 -0.04 0.88 0.75 1srbA7 TRP 21 H -0.10 0.18 -0.11 -0.55 7.97 7.40 1srbA7 TRP 21 HA 0.04 0.24 0.65 -0.75 4.62 4.79 1srbA7 TRP 21 HB2 0.09 0.02 0.03 -0.04 3.23 3.33 1srbA7 TRP 21 HB3 0.04 0.03 0.03 -0.04 3.23 3.29 1srbA7 TRP 21 HD1 0.10 0.02 -0.07 -0.04 7.22 7.24 1srbA7 TRP 21 HE1 0.05 0.00 -0.07 -0.04 10.20 10.15 1srbA7 TRP 21 HE3 0.03 0.07 -0.02 -0.04 7.59 7.62 1srbA7 TRP 21 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.39 1srbA7 TRP 21 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1srbA7 TRP 21 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16