============================================================================= 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 -19.822 -1.546 0.384 -99.200 -91.000 TRP6 4 1.020 -18.813 0.334 1.476 -99.200 -91.000 TRP 9 1.040 -10.589 -3.669 -0.670 -99.200 -91.000 TRP6 9 1.020 -10.720 -4.476 -2.922 -99.200 -91.000 TRP 11 1.040 -9.526 0.837 7.094 -99.200 -91.000 TRP6 11 1.020 -8.107 1.542 8.892 -99.200 -91.000 PHE 19 1.000 5.435 -0.593 7.434 -99.200 -91.000 TRP 22 1.040 9.317 4.146 5.866 -99.200 -91.000 TRP6 22 1.020 9.577 2.126 7.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA23 SER 1 HA 0.07 -0.01 0.19 -0.75 4.49 3.98 1r7fA23 SER 1 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 1r7fA23 SER 1 HB3 0.05 -0.17 0.07 -0.04 3.93 3.84 1r7fA23 GLY 2 H 0.06 0.11 -0.06 -0.55 8.43 7.99 1r7fA23 GLY 2 HA2 0.04 0.18 0.67 -0.51 4.01 4.39 1r7fA23 GLY 2 HA3 0.04 -0.10 0.33 -0.51 4.01 3.77 1r7fA23 SER 3 H 0.06 0.11 0.13 -0.55 8.46 8.22 1r7fA23 SER 3 HA 0.09 -0.01 0.35 -0.75 4.49 4.16 1r7fA23 SER 3 HB2 0.10 0.31 -0.04 -0.04 3.95 4.28 1r7fA23 SER 3 HB3 0.10 -0.02 0.21 -0.04 3.93 4.18 1r7fA23 TRP 4 H 0.13 -0.05 -0.27 -0.55 7.97 7.22 1r7fA23 TRP 4 HA -0.12 -0.07 0.33 -0.75 4.62 4.01 1r7fA23 TRP 4 HB2 -0.05 -0.04 -0.32 -0.04 3.23 2.78 1r7fA23 TRP 4 HB3 -0.05 0.22 0.21 -0.04 3.23 3.56 1r7fA23 TRP 4 HD1 -0.07 0.04 0.05 -0.04 7.22 7.20 1r7fA23 TRP 4 HE1 -0.06 0.07 0.04 -0.04 10.20 10.21 1r7fA23 TRP 4 HE3 -0.04 0.16 -0.07 -0.04 7.59 7.59 1r7fA23 TRP 4 HZ2 -0.04 0.09 0.03 -0.04 7.44 7.47 1r7fA23 TRP 4 HZ3 -0.02 0.11 -0.07 -0.04 7.13 7.10 1r7fA23 TRP 4 HH2 -0.03 0.10 0.02 -0.04 7.19 7.24 1r7fA23 LEU 5 H -1.04 0.05 0.11 -0.55 8.37 6.95 1r7fA23 LEU 5 HA -0.59 0.10 0.52 -0.75 4.35 3.63 1r7fA23 LEU 5 HB2 -2.59 -0.05 0.17 -0.04 1.64 -0.87 1r7fA23 LEU 5 HB3 -0.58 0.32 -0.20 -0.04 1.64 1.15 1r7fA23 LEU 5 HG -0.74 -0.15 -0.11 -0.04 1.64 0.60 1r7fA23 LEU 5 HD13 -1.79 0.00 -0.04 -0.04 0.93 -0.94 1r7fA23 LEU 5 HD23 -0.30 0.03 -0.12 -0.04 0.89 0.47 1r7fA23 ARG 6 H -2.01 0.11 0.17 -0.55 8.46 6.17 1r7fA23 ARG 6 HA -0.59 0.22 0.69 -0.75 4.34 3.90 1r7fA23 ARG 6 HB2 -1.04 -0.03 0.16 -0.04 1.90 0.95 1r7fA23 ARG 6 HB3 -1.01 0.01 0.14 -0.04 1.80 0.89 1r7fA23 ARG 6 HG2 -0.16 0.04 -0.02 -0.04 1.67 1.49 1r7fA23 ARG 6 HG3 -0.28 0.04 0.12 -0.04 1.67 1.50 1r7fA23 ARG 6 HD2 -0.25 -0.03 0.03 -0.04 3.22 2.93 1r7fA23 ARG 6 HD3 -0.03 0.02 0.03 -0.04 3.22 3.19 1r7fA23 ASP 7 H -1.26 0.09 0.07 -0.55 8.40 6.75 1r7fA23 ASP 7 HA -0.03 0.23 0.80 -0.75 4.63 4.87 1r7fA23 ASP 7 HB2 0.19 -0.01 0.02 -0.04 2.71 2.86 1r7fA23 ASP 7 HB3 0.37 0.05 0.05 -0.04 2.70 3.13 1r7fA23 ILE 8 H -0.23 -0.01 -0.41 -0.55 8.25 7.05 1r7fA23 ILE 8 HA 0.38 0.25 0.80 -0.75 4.18 4.85 1r7fA23 ILE 8 HB 0.13 0.07 -0.00 -0.04 1.89 2.04 1r7fA23 ILE 8 HG12 0.33 0.06 -0.22 -0.04 1.49 1.62 1r7fA23 ILE 8 HG13 -0.24 -0.36 -0.11 -0.04 1.21 0.47 1r7fA23 ILE 8 HG23 0.36 0.04 0.01 -0.04 0.93 1.29 1r7fA23 ILE 8 HD13 0.31 0.04 -0.09 -0.04 0.88 1.09 1r7fA23 TRP 9 H 0.08 0.10 -0.10 -0.55 7.97 7.51 1r7fA23 TRP 9 HA -0.04 0.12 0.42 -0.75 4.62 4.38 1r7fA23 TRP 9 HB2 -0.08 0.08 0.15 -0.04 3.23 3.34 1r7fA23 TRP 9 HB3 -0.05 0.02 0.02 -0.04 3.23 3.17 1r7fA23 TRP 9 HD1 -0.01 -0.07 -0.11 -0.04 7.22 6.99 1r7fA23 TRP 9 HE1 -0.02 0.09 -0.01 -0.04 10.20 10.22 1r7fA23 TRP 9 HE3 -0.06 -0.02 0.05 -0.04 7.59 7.51 1r7fA23 TRP 9 HZ2 -0.03 0.07 -0.01 -0.04 7.44 7.43 1r7fA23 TRP 9 HZ3 -0.05 -0.01 0.02 -0.04 7.13 7.05 1r7fA23 TRP 9 HH2 -0.04 0.01 0.01 -0.04 7.19 7.13 1r7fA23 ASP 10 H 0.19 0.16 -0.23 -0.55 8.40 7.97 1r7fA23 ASP 10 HA 0.08 0.05 0.35 -0.75 4.63 4.36 1r7fA23 ASP 10 HB2 0.10 0.06 0.08 -0.04 2.71 2.91 1r7fA23 ASP 10 HB3 0.14 0.06 -0.07 -0.04 2.70 2.79 1r7fA23 TRP 11 H 0.33 0.11 -0.53 -0.55 7.97 7.33 1r7fA23 TRP 11 HA 0.04 0.05 0.34 -0.75 4.62 4.29 1r7fA23 TRP 11 HB2 0.05 0.00 0.09 -0.04 3.23 3.33 1r7fA23 TRP 11 HB3 0.07 0.04 0.10 -0.04 3.23 3.39 1r7fA23 TRP 11 HD1 0.09 0.04 0.12 -0.04 7.22 7.43 1r7fA23 TRP 11 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.17 1r7fA23 TRP 11 HE3 0.02 -0.02 0.08 -0.04 7.59 7.63 1r7fA23 TRP 11 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 1r7fA23 TRP 11 HZ3 -0.00 -0.00 0.02 -0.04 7.13 7.10 1r7fA23 TRP 11 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 1r7fA23 ILE 12 H -0.21 0.29 -0.40 -0.55 8.25 7.38 1r7fA23 ILE 12 HA -1.06 0.13 0.70 -0.75 4.18 3.19 1r7fA23 ILE 12 HB -0.24 0.07 0.20 -0.04 1.89 1.88 1r7fA23 ILE 12 HG12 -1.00 0.03 -0.05 -0.04 1.49 0.43 1r7fA23 ILE 12 HG13 -0.18 0.00 -0.00 -0.04 1.21 0.98 1r7fA23 ILE 12 HG23 -0.27 -0.01 -0.09 -0.04 0.93 0.52 1r7fA23 ILE 12 HD13 -1.07 0.01 -0.02 -0.04 0.88 -0.24 1r7fA23 CYS 13 H -0.13 0.88 0.20 -0.55 8.50 8.90 1r7fA23 CYS 13 HA -0.13 -0.01 0.47 -0.75 4.58 4.15 1r7fA23 CYS 13 HB2 -0.05 0.27 0.13 -0.04 2.97 3.27 1r7fA23 CYS 13 HB3 -0.03 0.01 -0.02 -0.04 2.97 2.89 1r7fA23 GLU 14 H -0.06 0.59 -0.19 -0.55 8.60 8.39 1r7fA23 GLU 14 HA -0.01 -0.00 0.39 -0.75 4.29 3.92 1r7fA23 GLU 14 HB2 0.03 0.14 0.14 -0.04 2.09 2.35 1r7fA23 GLU 14 HB3 0.01 0.06 0.02 -0.04 1.99 2.03 1r7fA23 GLU 14 HG2 0.03 0.01 -0.07 -0.04 2.34 2.27 1r7fA23 GLU 14 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 1r7fA23 VAL 15 H -0.17 0.25 -0.41 -0.55 8.24 7.36 1r7fA23 VAL 15 HA -0.06 0.10 0.64 -0.75 4.13 4.05 1r7fA23 VAL 15 HB -0.33 0.12 0.13 -0.04 2.12 2.00 1r7fA23 VAL 15 HG13 -0.18 -0.01 -0.01 -0.04 0.97 0.73 1r7fA23 VAL 15 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.80 1r7fA23 LEU 16 H -0.15 0.36 -0.07 -0.55 8.37 7.97 1r7fA23 LEU 16 HA -0.06 0.12 0.66 -0.75 4.35 4.32 1r7fA23 LEU 16 HB2 -0.16 0.21 0.16 -0.04 1.64 1.82 1r7fA23 LEU 16 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 1r7fA23 LEU 16 HG -0.20 0.01 -0.04 -0.04 1.64 1.36 1r7fA23 LEU 16 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.64 1r7fA23 LEU 16 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 1r7fA23 SER 17 H -0.04 0.67 0.18 -0.55 8.46 8.72 1r7fA23 SER 17 HA 0.01 0.02 0.43 -0.75 4.49 4.20 1r7fA23 SER 17 HB2 -0.01 0.09 0.16 -0.04 3.95 4.15 1r7fA23 SER 17 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 1r7fA23 ASP 18 H 0.03 0.32 -0.23 -0.55 8.40 7.96 1r7fA23 ASP 18 HA 0.07 0.02 0.38 -0.75 4.63 4.34 1r7fA23 ASP 18 HB2 0.03 0.19 0.16 -0.04 2.71 3.05 1r7fA23 ASP 18 HB3 0.05 0.06 0.01 -0.04 2.70 2.77 1r7fA23 PHE 19 H 0.18 0.23 -0.52 -0.55 8.34 7.67 1r7fA23 PHE 19 HA 0.08 0.01 0.38 -0.75 4.62 4.34 1r7fA23 PHE 19 HB2 -0.08 0.22 0.20 -0.04 3.15 3.46 1r7fA23 PHE 19 HB3 0.00 0.12 0.13 -0.04 3.06 3.28 1r7fA23 PHE 19 HD2 -0.16 0.01 -0.03 -0.04 7.28 7.06 1r7fA23 PHE 19 HE2 -0.21 -0.01 0.00 -0.04 7.38 7.12 1r7fA23 PHE 19 HZ 0.06 -0.01 0.00 -0.04 7.32 7.34 1r7fA23 LYS 20 H 0.17 0.43 -0.29 -0.55 8.42 8.17 1r7fA23 LYS 20 HA 0.07 0.02 0.48 -0.75 4.32 4.13 1r7fA23 LYS 20 HB2 0.08 0.11 0.18 -0.04 1.87 2.19 1r7fA23 LYS 20 HB3 0.04 0.05 0.15 -0.04 1.79 1.99 1r7fA23 LYS 20 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 1r7fA23 LYS 20 HG3 0.02 -0.04 0.07 -0.04 1.46 1.48 1r7fA23 LYS 20 HD2 0.05 0.03 0.01 -0.04 1.69 1.74 1r7fA23 LYS 20 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1r7fA23 LYS 20 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 1r7fA23 LYS 20 HE3 0.07 -0.00 0.05 -0.04 2.99 3.06 1r7fA23 THR 21 H 0.07 0.55 -0.02 -0.55 8.28 8.33 1r7fA23 THR 21 HA -0.00 0.02 0.46 -0.75 4.39 4.11 1r7fA23 THR 21 HB 0.07 0.07 0.14 -0.04 4.32 4.56 1r7fA23 THR 21 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.16 1r7fA23 TRP 22 H 0.21 0.72 -0.08 -0.55 7.97 8.27 1r7fA23 TRP 22 HA -0.07 0.00 0.36 -0.75 4.62 4.16 1r7fA23 TRP 22 HB2 -0.06 -0.03 0.08 -0.04 3.23 3.18 1r7fA23 TRP 22 HB3 -0.18 0.08 0.19 -0.04 3.23 3.28 1r7fA23 TRP 22 HD1 -0.04 -0.02 -0.00 -0.04 7.22 7.12 1r7fA23 TRP 22 HE1 -0.04 -0.01 -0.03 -0.04 10.20 10.07 1r7fA23 TRP 22 HE3 -0.86 0.21 0.06 -0.04 7.59 6.96 1r7fA23 TRP 22 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.31 1r7fA23 TRP 22 HZ3 -0.72 -0.01 0.00 -0.04 7.13 6.36 1r7fA23 TRP 22 HH2 -0.07 -0.02 -0.02 -0.04 7.19 7.04 1r7fA23 LEU 23 H 0.02 0.46 -0.29 -0.55 8.37 8.01 1r7fA23 LEU 23 HA -1.08 0.02 0.43 -0.75 4.35 2.97 1r7fA23 LEU 23 HB2 -0.13 0.29 0.26 -0.04 1.64 2.02 1r7fA23 LEU 23 HB3 -0.18 -0.03 0.04 -0.04 1.64 1.44 1r7fA23 LEU 23 HG -0.45 -0.03 0.06 -0.04 1.64 1.18 1r7fA23 LEU 23 HD13 -0.11 0.02 0.02 -0.04 0.93 0.82 1r7fA23 LEU 23 HD23 -0.17 -0.02 0.02 -0.04 0.89 0.68 1r7fA23 LYS 24 H -0.15 0.46 -0.07 -0.55 8.42 8.12 1r7fA23 LYS 24 HA -0.14 -0.02 0.47 -0.75 4.32 3.87 1r7fA23 LYS 24 HB2 -0.07 0.17 0.22 -0.04 1.87 2.14 1r7fA23 LYS 24 HB3 -0.07 0.04 0.02 -0.04 1.79 1.74 1r7fA23 LYS 24 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.38 1r7fA23 LYS 24 HG3 -0.07 -0.03 0.10 -0.04 1.46 1.42 1r7fA23 LYS 24 HD2 -0.06 0.07 0.05 -0.04 1.69 1.71 1r7fA23 LYS 24 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.58 1r7fA23 LYS 24 HE2 -0.08 -0.01 0.03 -0.04 2.99 2.89 1r7fA23 LYS 24 HE3 -0.08 -0.00 -0.05 -0.04 2.99 2.81 1r7fA23 ALA 25 H -0.17 0.60 -0.21 -0.55 8.40 8.07 1r7fA23 ALA 25 HA -0.10 -0.01 0.38 -0.75 4.34 3.85 1r7fA23 ALA 25 HB3 -0.10 0.00 0.09 -0.04 1.41 1.36 1r7fA23 LYS 26 H -0.37 0.23 -0.49 -0.55 8.42 7.24 1r7fA23 LYS 26 HA -0.19 0.13 0.80 -0.75 4.32 4.31 1r7fA23 LYS 26 HB2 -0.51 0.00 0.02 -0.04 1.87 1.33 1r7fA23 LYS 26 HB3 -0.59 0.02 0.10 -0.04 1.79 1.28 1r7fA23 LYS 26 HG2 -0.26 -0.07 -0.01 -0.04 1.46 1.08 1r7fA23 LYS 26 HG3 -0.21 0.01 -0.05 -0.04 1.46 1.18 1r7fA23 LYS 26 HD2 -0.10 -0.03 0.04 -0.04 1.69 1.56 1r7fA23 LYS 26 HD3 -0.15 0.09 0.05 -0.04 1.68 1.64 1r7fA23 LYS 26 HE2 -0.11 -0.00 -0.02 -0.04 2.99 2.82 1r7fA23 LYS 26 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.86 1r7fA23 LEU 27 H -0.30 0.59 0.17 -0.55 8.37 8.28 1r7fA23 LEU 27 HA -0.16 -0.02 0.39 -0.75 4.35 3.81 1r7fA23 LEU 27 HB2 -0.22 0.05 0.14 -0.04 1.64 1.57 1r7fA23 LEU 27 HB3 -0.15 -0.08 0.15 -0.04 1.64 1.52 1r7fA23 LEU 27 HG -0.09 0.04 -0.18 -0.04 1.64 1.36 1r7fA23 LEU 27 HD13 -0.10 -0.02 0.00 -0.04 0.93 0.77 1r7fA23 LEU 27 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.68 1r7fA23 MET 28 H -0.13 0.27 -0.08 -0.55 8.47 7.99 1r7fA23 MET 28 HA -0.07 -0.01 0.31 -0.75 4.52 4.00 1r7fA23 MET 28 HB2 -0.09 0.10 -0.67 -0.04 2.15 1.46 1r7fA23 MET 28 HB3 -0.06 -0.04 0.21 -0.04 2.03 2.10 1r7fA23 MET 28 HG2 -0.05 -0.08 -0.01 -0.04 2.63 2.45 1r7fA23 MET 28 HG3 -0.06 -0.02 0.02 -0.04 2.56 2.46 1r7fA23 MET 28 HE3 -0.08 -0.02 -0.03 -0.04 2.10 1.93 1r7fA23 PRO 29 HA -0.05 0.12 0.35 -0.51 4.44 4.36 1r7fA23 PRO 29 HB2 -0.04 -0.13 0.03 -0.04 2.28 2.10 1r7fA23 PRO 29 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 1r7fA23 PRO 29 HG2 -0.04 0.01 -0.06 -0.04 2.03 1.89 1r7fA23 PRO 29 HG3 -0.05 0.02 0.02 -0.04 2.03 1.97 1r7fA23 PRO 29 HD2 -0.06 0.12 0.15 -0.04 3.68 3.84 1r7fA23 PRO 29 HD3 -0.08 0.06 0.04 -0.04 3.65 3.63 1r7fA23 GLN 30 H -0.03 0.07 0.13 -0.55 8.47 8.09 1r7fA23 GLN 30 HA -0.03 0.13 0.45 -0.75 4.36 4.16 1r7fA23 GLN 30 HB2 -0.02 -0.04 0.16 -0.04 2.15 2.21 1r7fA23 GLN 30 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 1r7fA23 GLN 30 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.35 1r7fA23 GLN 30 HG3 -0.02 0.03 0.09 -0.04 2.39 2.45 1r7fA23 GLN 30 HE21 -0.02 0.06 0.01 -0.04 6.97 6.97 1r7fA23 GLN 30 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1r7fA23 LEU 31 H -0.02 -0.05 -0.15 -0.55 8.37 7.59 1r7fA23 LEU 31 HA -0.02 0.00 0.12 -0.75 4.35 3.70 1r7fA23 LEU 31 HB2 -0.03 0.02 -0.46 -0.04 1.64 1.14 1r7fA23 LEU 31 HB3 -0.02 0.21 -0.01 -0.04 1.64 1.78 1r7fA23 LEU 31 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 1r7fA23 LEU 31 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1r7fA23 LEU 31 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82