============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 4 1.040 -18.058 3.777 6.729 -99.200 -91.000 TRP6 4 1.020 -15.737 3.485 7.252 -99.200 -91.000 TRP 9 1.040 -12.866 -3.718 1.882 -99.200 -91.000 TRP6 9 1.020 -14.560 -4.585 0.426 -99.200 -91.000 TRP 11 1.040 -8.468 2.047 6.669 -99.200 -91.000 TRP6 11 1.020 -6.333 2.416 7.696 -99.200 -91.000 PHE 19 1.000 5.067 -1.760 7.236 -99.200 -91.000 TRP 22 1.040 9.402 4.321 6.530 -99.200 -91.000 TRP6 22 1.020 10.841 2.641 7.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA12 SER 1 HA 0.00 -0.13 0.16 -0.75 4.49 3.77 1r7fA12 SER 1 HB2 0.03 -0.06 -0.01 -0.04 3.95 3.88 1r7fA12 SER 1 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1r7fA12 GLY 2 H 0.06 -0.02 0.06 -0.55 8.43 7.98 1r7fA12 GLY 2 HA2 0.33 -0.08 0.34 -0.51 4.01 4.09 1r7fA12 GLY 2 HA3 0.12 0.23 0.70 -0.51 4.01 4.56 1r7fA12 SER 3 H -0.13 -0.07 0.12 -0.55 8.46 7.83 1r7fA12 SER 3 HA -0.74 0.30 0.82 -0.75 4.49 4.12 1r7fA12 SER 3 HB2 -0.20 0.03 -0.15 -0.04 3.95 3.59 1r7fA12 SER 3 HB3 -0.25 -0.14 0.08 -0.04 3.93 3.57 1r7fA12 TRP 4 H -0.11 0.07 0.17 -0.55 7.97 7.56 1r7fA12 TRP 4 HA -0.11 0.03 0.41 -0.75 4.62 4.19 1r7fA12 TRP 4 HB2 -0.08 -0.07 0.22 -0.04 3.23 3.26 1r7fA12 TRP 4 HB3 -0.06 0.07 0.12 -0.04 3.23 3.32 1r7fA12 TRP 4 HD1 -0.05 -0.05 -0.01 -0.04 7.22 7.07 1r7fA12 TRP 4 HE1 -0.04 0.06 -0.15 -0.04 10.20 10.03 1r7fA12 TRP 4 HE3 -0.05 -0.32 0.12 -0.04 7.59 7.30 1r7fA12 TRP 4 HZ2 -0.05 0.05 -0.08 -0.04 7.44 7.31 1r7fA12 TRP 4 HZ3 0.05 -0.04 -0.02 -0.04 7.13 7.07 1r7fA12 TRP 4 HH2 -0.08 0.03 -0.03 -0.04 7.19 7.07 1r7fA12 LEU 5 H -0.29 0.12 -0.11 -0.55 8.37 7.54 1r7fA12 LEU 5 HA -0.71 0.14 0.44 -0.75 4.35 3.46 1r7fA12 LEU 5 HB2 -1.59 0.06 0.06 -0.04 1.64 0.12 1r7fA12 LEU 5 HB3 -0.54 0.07 0.06 -0.04 1.64 1.18 1r7fA12 LEU 5 HG -0.37 -0.26 0.09 -0.04 1.64 1.06 1r7fA12 LEU 5 HD13 -0.64 0.03 -0.14 -0.04 0.93 0.14 1r7fA12 LEU 5 HD23 -0.19 0.02 0.01 -0.04 0.89 0.69 1r7fA12 ARG 6 H -0.20 0.04 -0.29 -0.55 8.46 7.46 1r7fA12 ARG 6 HA -0.07 0.11 0.39 -0.75 4.34 4.02 1r7fA12 ARG 6 HB2 0.03 0.07 0.07 -0.04 1.90 2.03 1r7fA12 ARG 6 HB3 -0.04 0.00 0.09 -0.04 1.80 1.80 1r7fA12 ARG 6 HG2 0.06 -0.20 -0.05 -0.04 1.67 1.44 1r7fA12 ARG 6 HG3 0.05 0.08 -0.15 -0.04 1.67 1.60 1r7fA12 ARG 6 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 1r7fA12 ARG 6 HD3 0.06 -0.03 0.03 -0.04 3.22 3.23 1r7fA12 ASP 7 H 0.11 0.27 -0.36 -0.55 8.40 7.87 1r7fA12 ASP 7 HA 0.15 0.18 0.85 -0.75 4.63 5.05 1r7fA12 ASP 7 HB2 0.11 -0.06 0.02 -0.04 2.71 2.74 1r7fA12 ASP 7 HB3 0.25 0.09 0.05 -0.04 2.70 3.04 1r7fA12 ILE 8 H 0.29 0.44 0.17 -0.55 8.25 8.60 1r7fA12 ILE 8 HA 0.76 0.04 0.43 -0.75 4.18 4.66 1r7fA12 ILE 8 HB -0.12 0.19 0.16 -0.04 1.89 2.08 1r7fA12 ILE 8 HG12 0.29 -0.02 -0.02 -0.04 1.49 1.70 1r7fA12 ILE 8 HG13 0.54 -0.03 0.09 -0.04 1.21 1.77 1r7fA12 ILE 8 HG23 -0.38 0.01 0.04 -0.04 0.93 0.56 1r7fA12 ILE 8 HD13 -0.45 0.03 0.01 -0.04 0.88 0.42 1r7fA12 TRP 9 H 0.04 0.34 -0.27 -0.55 7.97 7.54 1r7fA12 TRP 9 HA -0.02 0.07 0.43 -0.75 4.62 4.35 1r7fA12 TRP 9 HB2 0.05 0.07 0.05 -0.04 3.23 3.37 1r7fA12 TRP 9 HB3 0.00 -0.00 -0.01 -0.04 3.23 3.19 1r7fA12 TRP 9 HD1 -0.00 -0.01 -0.10 -0.04 7.22 7.06 1r7fA12 TRP 9 HE1 -0.02 0.01 -0.01 -0.04 10.20 10.14 1r7fA12 TRP 9 HE3 0.02 0.01 -0.02 -0.04 7.59 7.56 1r7fA12 TRP 9 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 1r7fA12 TRP 9 HZ3 0.01 -0.01 -0.05 -0.04 7.13 7.04 1r7fA12 TRP 9 HH2 -0.00 -0.00 -0.03 -0.04 7.19 7.12 1r7fA12 ASP 10 H 0.28 0.16 -0.35 -0.55 8.40 7.95 1r7fA12 ASP 10 HA 0.13 0.04 0.40 -0.75 4.63 4.45 1r7fA12 ASP 10 HB2 0.18 0.09 0.21 -0.04 2.71 3.15 1r7fA12 ASP 10 HB3 0.18 0.07 0.11 -0.04 2.70 3.02 1r7fA12 TRP 11 H 0.38 0.48 -0.20 -0.55 7.97 8.09 1r7fA12 TRP 11 HA 0.07 0.01 0.45 -0.75 4.62 4.40 1r7fA12 TRP 11 HB2 0.08 -0.02 0.09 -0.04 3.23 3.34 1r7fA12 TRP 11 HB3 0.15 0.12 0.18 -0.04 3.23 3.63 1r7fA12 TRP 11 HD1 0.22 -0.01 0.19 -0.04 7.22 7.58 1r7fA12 TRP 11 HE1 0.11 -0.01 0.00 -0.04 10.20 10.26 1r7fA12 TRP 11 HE3 0.06 -0.05 0.02 -0.04 7.59 7.58 1r7fA12 TRP 11 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 1r7fA12 TRP 11 HZ3 0.04 -0.01 0.00 -0.04 7.13 7.12 1r7fA12 TRP 11 HH2 0.03 0.02 -0.02 -0.04 7.19 7.18 1r7fA12 ILE 12 H -0.42 0.43 -0.20 -0.55 8.25 7.51 1r7fA12 ILE 12 HA -1.46 0.02 0.43 -0.75 4.18 2.41 1r7fA12 ILE 12 HB -0.24 0.13 0.20 -0.04 1.89 1.95 1r7fA12 ILE 12 HG12 -0.88 0.08 0.08 -0.04 1.49 0.73 1r7fA12 ILE 12 HG13 -0.15 -0.02 0.03 -0.04 1.21 1.03 1r7fA12 ILE 12 HG23 -0.25 -0.01 -0.05 -0.04 0.93 0.57 1r7fA12 ILE 12 HD13 -0.86 -0.01 0.02 -0.04 0.88 -0.02 1r7fA12 CYS 13 H -0.12 0.38 -0.37 -0.55 8.50 7.84 1r7fA12 CYS 13 HA -0.10 0.05 0.52 -0.75 4.58 4.29 1r7fA12 CYS 13 HB2 -0.01 0.13 0.14 -0.04 2.97 3.18 1r7fA12 CYS 13 HB3 0.02 0.07 0.13 -0.04 2.97 3.15 1r7fA12 GLU 14 H -0.00 0.52 -0.06 -0.55 8.60 8.50 1r7fA12 GLU 14 HA 0.05 0.02 0.45 -0.75 4.29 4.06 1r7fA12 GLU 14 HB2 0.12 0.17 0.21 -0.04 2.09 2.55 1r7fA12 GLU 14 HB3 0.17 0.03 0.15 -0.04 1.99 2.30 1r7fA12 GLU 14 HG2 0.08 -0.02 0.07 -0.04 2.34 2.43 1r7fA12 GLU 14 HG3 0.11 -0.00 0.03 -0.04 2.34 2.43 1r7fA12 VAL 15 H -0.05 0.54 -0.04 -0.55 8.24 8.14 1r7fA12 VAL 15 HA 0.11 0.01 0.40 -0.75 4.13 3.89 1r7fA12 VAL 15 HB 0.16 0.04 0.13 -0.04 2.12 2.41 1r7fA12 VAL 15 HG13 -0.61 0.01 0.01 -0.04 0.97 0.34 1r7fA12 VAL 15 HG23 0.13 -0.01 0.00 -0.04 0.95 1.04 1r7fA12 LEU 16 H -0.11 0.29 -0.55 -0.55 8.37 7.45 1r7fA12 LEU 16 HA -0.03 0.03 0.46 -0.75 4.35 4.05 1r7fA12 LEU 16 HB2 -0.14 0.17 0.19 -0.04 1.64 1.82 1r7fA12 LEU 16 HB3 -0.06 0.13 0.21 -0.04 1.64 1.87 1r7fA12 LEU 16 HG 0.00 -0.06 -0.08 -0.04 1.64 1.46 1r7fA12 LEU 16 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.81 1r7fA12 LEU 16 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.79 1r7fA12 SER 17 H 0.02 0.55 -0.05 -0.55 8.46 8.43 1r7fA12 SER 17 HA 0.06 0.01 0.45 -0.75 4.49 4.26 1r7fA12 SER 17 HB2 0.03 0.13 0.21 -0.04 3.95 4.28 1r7fA12 SER 17 HB3 0.05 0.07 0.13 -0.04 3.93 4.15 1r7fA12 ASP 18 H 0.09 0.50 -0.22 -0.55 8.40 8.22 1r7fA12 ASP 18 HA 0.12 0.00 0.40 -0.75 4.63 4.40 1r7fA12 ASP 18 HB2 0.11 -0.02 0.09 -0.04 2.71 2.85 1r7fA12 ASP 18 HB3 0.12 0.14 0.19 -0.04 2.70 3.10 1r7fA12 PHE 19 H 0.23 0.43 -0.28 -0.55 8.34 8.16 1r7fA12 PHE 19 HA 0.03 0.01 0.43 -0.75 4.62 4.33 1r7fA12 PHE 19 HB2 -0.02 0.13 0.20 -0.04 3.15 3.42 1r7fA12 PHE 19 HB3 0.00 0.11 0.15 -0.04 3.06 3.29 1r7fA12 PHE 19 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.15 1r7fA12 PHE 19 HE2 -0.08 -0.01 -0.00 -0.04 7.38 7.25 1r7fA12 PHE 19 HZ -0.08 -0.00 0.00 -0.04 7.32 7.20 1r7fA12 LYS 20 H 0.20 0.45 -0.17 -0.55 8.42 8.35 1r7fA12 LYS 20 HA 0.13 0.03 0.50 -0.75 4.32 4.24 1r7fA12 LYS 20 HB2 0.12 0.08 0.15 -0.04 1.87 2.17 1r7fA12 LYS 20 HB3 0.08 0.05 0.16 -0.04 1.79 2.05 1r7fA12 LYS 20 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.42 1r7fA12 LYS 20 HG3 0.09 -0.01 0.06 -0.04 1.46 1.55 1r7fA12 LYS 20 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 1r7fA12 LYS 20 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 1r7fA12 LYS 20 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1r7fA12 LYS 20 HE3 0.04 0.01 -0.05 -0.04 2.99 2.94 1r7fA12 THR 21 H 0.11 0.79 0.02 -0.55 8.28 8.65 1r7fA12 THR 21 HA 0.04 0.01 0.43 -0.75 4.39 4.11 1r7fA12 THR 21 HB 0.10 0.06 0.17 -0.04 4.32 4.61 1r7fA12 THR 21 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 1r7fA12 TRP 22 H 0.23 0.59 -0.19 -0.55 7.97 8.05 1r7fA12 TRP 22 HA -0.05 0.00 0.41 -0.75 4.62 4.23 1r7fA12 TRP 22 HB2 -0.07 0.08 0.15 -0.04 3.23 3.36 1r7fA12 TRP 22 HB3 -0.21 0.08 0.17 -0.04 3.23 3.23 1r7fA12 TRP 22 HD1 -0.03 -0.02 0.01 -0.04 7.22 7.14 1r7fA12 TRP 22 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.10 1r7fA12 TRP 22 HE3 -0.25 0.08 -0.37 -0.04 7.59 7.00 1r7fA12 TRP 22 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.32 1r7fA12 TRP 22 HZ3 -0.13 0.01 -0.07 -0.04 7.13 6.90 1r7fA12 TRP 22 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.06 1r7fA12 LEU 23 H 0.22 0.44 -0.21 -0.55 8.37 8.28 1r7fA12 LEU 23 HA 0.15 0.02 0.39 -0.75 4.35 4.16 1r7fA12 LEU 23 HB2 0.08 0.23 0.26 -0.04 1.64 2.17 1r7fA12 LEU 23 HB3 0.06 -0.02 0.01 -0.04 1.64 1.65 1r7fA12 LEU 23 HG 0.08 -0.02 0.04 -0.04 1.64 1.70 1r7fA12 LEU 23 HD13 0.18 -0.02 0.05 -0.04 0.93 1.10 1r7fA12 LEU 23 HD23 -0.04 0.02 0.04 -0.04 0.89 0.87 1r7fA12 LYS 24 H 0.01 0.49 -0.20 -0.55 8.42 8.16 1r7fA12 LYS 24 HA -0.04 -0.00 0.47 -0.75 4.32 4.00 1r7fA12 LYS 24 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 1r7fA12 LYS 24 HB3 -0.02 0.06 0.08 -0.04 1.79 1.87 1r7fA12 LYS 24 HG2 -0.03 0.01 0.07 -0.04 1.46 1.48 1r7fA12 LYS 24 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1r7fA12 LYS 24 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1r7fA12 LYS 24 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1r7fA12 LYS 24 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1r7fA12 LYS 24 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.94 1r7fA12 ALA 25 H -0.13 0.47 -0.22 -0.55 8.40 7.98 1r7fA12 ALA 25 HA -0.12 0.00 0.46 -0.75 4.34 3.92 1r7fA12 ALA 25 HB3 -0.21 -0.01 0.13 -0.04 1.41 1.28 1r7fA12 LYS 26 H -0.50 0.56 -0.05 -0.55 8.42 7.87 1r7fA12 LYS 26 HA -0.33 0.03 0.53 -0.75 4.32 3.78 1r7fA12 LYS 26 HB2 -1.34 0.15 0.13 -0.04 1.87 0.78 1r7fA12 LYS 26 HB3 -0.62 0.00 -0.12 -0.04 1.79 1.01 1r7fA12 LYS 26 HG2 -0.47 -0.02 0.03 -0.04 1.46 0.96 1r7fA12 LYS 26 HG3 -0.91 -0.07 -0.00 -0.04 1.46 0.44 1r7fA12 LYS 26 HD2 -0.20 -0.05 -0.02 -0.04 1.69 1.38 1r7fA12 LYS 26 HD3 -0.24 0.12 0.02 -0.04 1.68 1.55 1r7fA12 LYS 26 HE2 -0.14 0.03 0.06 -0.04 2.99 2.90 1r7fA12 LYS 26 HE3 -0.15 -0.05 0.02 -0.04 2.99 2.77 1r7fA12 LEU 27 H -0.21 0.24 -0.39 -0.55 8.37 7.47 1r7fA12 LEU 27 HA -0.07 -0.06 0.38 -0.75 4.35 3.85 1r7fA12 LEU 27 HB2 -0.10 0.06 -0.59 -0.04 1.64 0.97 1r7fA12 LEU 27 HB3 -0.07 -0.00 0.26 -0.04 1.64 1.79 1r7fA12 LEU 27 HG -0.04 -0.07 0.02 -0.04 1.64 1.51 1r7fA12 LEU 27 HD13 -0.05 0.06 0.01 -0.04 0.93 0.91 1r7fA12 LEU 27 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.77 1r7fA12 MET 28 H -0.02 0.12 0.00 -0.55 8.47 8.03 1r7fA12 MET 28 HA -0.01 0.24 0.86 -0.75 4.52 4.86 1r7fA12 MET 28 HB2 0.04 -0.02 -0.05 -0.04 2.15 2.08 1r7fA12 MET 28 HB3 0.06 -0.07 0.21 -0.04 2.03 2.18 1r7fA12 MET 28 HG2 0.10 -0.08 0.01 -0.04 2.63 2.61 1r7fA12 MET 28 HG3 0.04 0.07 -0.01 -0.04 2.56 2.62 1r7fA12 MET 28 HE3 0.07 -0.02 -0.01 -0.04 2.10 2.09 1r7fA12 PRO 29 HA 0.01 0.03 0.42 -0.51 4.44 4.39 1r7fA12 PRO 29 HB2 -0.00 0.07 0.00 -0.04 2.28 2.31 1r7fA12 PRO 29 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 1r7fA12 PRO 29 HG2 -0.01 0.05 -0.08 -0.04 2.03 1.95 1r7fA12 PRO 29 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.98 1r7fA12 PRO 29 HD2 -0.01 0.18 0.07 -0.04 3.68 3.88 1r7fA12 PRO 29 HD3 -0.02 0.08 -0.49 -0.04 3.65 3.18 1r7fA12 GLN 30 H 0.01 0.05 0.12 -0.55 8.47 8.10 1r7fA12 GLN 30 HA 0.01 0.03 0.38 -0.75 4.36 4.03 1r7fA12 GLN 30 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 1r7fA12 GLN 30 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 1r7fA12 GLN 30 HG2 0.00 -0.05 0.15 -0.04 2.40 2.47 1r7fA12 GLN 30 HG3 0.01 0.00 -0.00 -0.04 2.39 2.36 1r7fA12 GLN 30 HE21 0.00 -0.04 0.10 -0.04 6.97 6.99 1r7fA12 GLN 30 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 1r7fA12 LEU 31 H 0.01 0.17 0.10 -0.55 8.37 8.11 1r7fA12 LEU 31 HA 0.01 0.22 0.67 -0.75 4.35 4.50 1r7fA12 LEU 31 HB2 0.01 0.12 -0.03 -0.04 1.64 1.70 1r7fA12 LEU 31 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1r7fA12 LEU 31 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 1r7fA12 LEU 31 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1r7fA12 LEU 31 HD23 0.00 0.08 -0.16 -0.04 0.89 0.77