============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 2 1.040 25.194 3.235 23.268 -99.200 -91.000 TRP6 2 1.020 26.720 4.349 24.702 -99.200 -91.000 TRP 27 1.040 18.393 -1.016 35.828 -99.200 -91.000 TRP6 27 1.020 18.347 -2.445 33.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6rlxB1 SER -2 HA 0.03 -0.02 0.22 -0.75 4.49 3.97 6rlxB1 SER -2 HB2 -0.43 -0.01 0.08 -0.04 3.95 3.55 6rlxB1 SER -2 HB3 -0.14 0.08 0.06 -0.04 3.93 3.89 6rlxB1 TRP -1 H 0.21 0.17 0.10 -0.55 7.97 7.91 6rlxB1 TRP -1 HA -0.00 0.07 0.43 -0.75 4.62 4.37 6rlxB1 TRP -1 HB2 -0.00 0.03 0.09 -0.04 3.23 3.30 6rlxB1 TRP -1 HB3 -0.01 0.02 0.12 -0.04 3.23 3.33 6rlxB1 TRP -1 HD1 -0.00 0.00 0.08 -0.04 7.22 7.26 6rlxB1 TRP -1 HE1 -0.00 0.04 -0.00 -0.04 10.20 10.20 6rlxB1 TRP -1 HE3 -0.00 -0.01 -0.24 -0.04 7.59 7.29 6rlxB1 TRP -1 HZ2 0.00 0.03 -0.06 -0.04 7.44 7.37 6rlxB1 TRP -1 HZ3 -0.00 -0.01 -0.05 -0.04 7.13 7.03 6rlxB1 TRP -1 HH2 0.00 0.05 -0.01 -0.04 7.19 7.19 6rlxB1 MET 0 H -0.96 0.05 -0.47 -0.55 8.47 6.54 6rlxB1 MET 0 HA -0.55 0.13 0.39 -0.75 4.52 3.74 6rlxB1 MET 0 HB2 -0.64 -0.01 0.00 -0.04 2.15 1.46 6rlxB1 MET 0 HB3 -0.43 0.03 0.01 -0.04 2.03 1.60 6rlxB1 MET 0 HG2 -1.53 0.04 -0.02 -0.04 2.63 1.09 6rlxB1 MET 0 HG3 -2.69 -0.06 -0.03 -0.04 2.56 -0.27 6rlxB1 MET 0 HE3 -0.35 -0.01 -0.02 -0.04 2.10 1.69 6rlxB1 GLU 1 H -0.18 0.38 -0.37 -0.55 8.60 7.87 6rlxB1 GLU 1 HA -0.09 0.11 0.58 -0.75 4.29 4.14 6rlxB1 GLU 1 HB2 -0.06 0.12 0.03 -0.04 2.09 2.15 6rlxB1 GLU 1 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.92 6rlxB1 GLU 1 HG2 -0.11 0.07 0.01 -0.04 2.34 2.27 6rlxB1 GLU 1 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 6rlxB1 GLU 2 H -0.00 0.29 -0.30 -0.55 8.60 8.04 6rlxB1 GLU 2 HA 0.02 -0.02 0.40 -0.75 4.29 3.94 6rlxB1 GLU 2 HB2 0.08 -0.04 0.11 -0.04 2.09 2.19 6rlxB1 GLU 2 HB3 0.11 0.12 0.09 -0.04 1.99 2.26 6rlxB1 GLU 2 HG2 0.05 0.06 -0.22 -0.04 2.34 2.20 6rlxB1 GLU 2 HG3 0.05 -0.04 0.03 -0.04 2.34 2.34 6rlxB1 VAL 3 H 0.02 0.12 0.19 -0.55 8.24 8.01 6rlxB1 VAL 3 HA 0.01 0.16 0.83 -0.75 4.13 4.37 6rlxB1 VAL 3 HB 0.01 -0.07 0.13 -0.04 2.12 2.15 6rlxB1 VAL 3 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 6rlxB1 VAL 3 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 6rlxB1 ILE 4 H 0.02 0.25 0.19 -0.55 8.25 8.16 6rlxB1 ILE 4 HA 0.02 0.13 0.77 -0.75 4.18 4.35 6rlxB1 ILE 4 HB 0.03 -0.05 -0.04 -0.04 1.89 1.78 6rlxB1 ILE 4 HG12 0.04 0.09 0.00 -0.04 1.49 1.58 6rlxB1 ILE 4 HG13 0.02 -0.04 -0.13 -0.04 1.21 1.03 6rlxB1 ILE 4 HG23 0.05 0.03 -0.26 -0.04 0.93 0.70 6rlxB1 ILE 4 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 6rlxB1 LYS 5 H 0.01 0.26 -0.02 -0.55 8.42 8.12 6rlxB1 LYS 5 HA 0.01 0.15 0.64 -0.75 4.32 4.36 6rlxB1 LYS 5 HB2 0.01 0.08 -0.05 -0.04 1.87 1.87 6rlxB1 LYS 5 HB3 0.01 -0.01 0.10 -0.04 1.79 1.84 6rlxB1 LYS 5 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.27 6rlxB1 LYS 5 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 6rlxB1 LYS 5 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 6rlxB1 LYS 5 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 6rlxB1 LYS 5 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 6rlxB1 LYS 5 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 6rlxB1 LEU 6 H 0.01 0.33 0.10 -0.55 8.37 8.27 6rlxB1 LEU 6 HA 0.01 0.19 0.85 -0.75 4.35 4.65 6rlxB1 LEU 6 HB2 0.01 -0.01 -0.16 -0.04 1.64 1.44 6rlxB1 LEU 6 HB3 0.01 -0.10 -0.19 -0.04 1.64 1.32 6rlxB1 LEU 6 HG 0.02 -0.16 -0.48 -0.04 1.64 0.97 6rlxB1 LEU 6 HD13 0.02 0.04 -0.14 -0.04 0.93 0.81 6rlxB1 LEU 6 HD23 0.01 0.05 0.03 -0.04 0.89 0.94 6rlxB1 CYS 7 H 0.01 0.20 0.16 -0.55 8.50 8.32 6rlxB1 CYS 7 HA 0.01 0.29 0.93 -0.75 4.58 5.04 6rlxB1 CYS 7 HB2 0.00 -0.00 0.00 -0.04 2.97 2.94 6rlxB1 CYS 7 HB3 0.00 -0.01 0.14 -0.04 2.97 3.06 6rlxB1 GLY 8 H 0.01 0.21 0.15 -0.55 8.43 8.25 6rlxB1 GLY 8 HA2 0.00 0.13 0.37 -0.51 4.01 4.01 6rlxB1 GLY 8 HA3 0.00 0.04 0.30 -0.51 4.01 3.85 6rlxB1 ARG 9 H 0.00 0.19 0.21 -0.55 8.46 8.31 6rlxB1 ARG 9 HA 0.00 0.06 0.32 -0.75 4.34 3.97 6rlxB1 ARG 9 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 6rlxB1 ARG 9 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 6rlxB1 ARG 9 HG2 0.00 0.02 0.08 -0.04 1.67 1.73 6rlxB1 ARG 9 HG3 0.00 -0.04 0.14 -0.04 1.67 1.74 6rlxB1 ARG 9 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 6rlxB1 ARG 9 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 6rlxB1 GLU 10 H 0.00 0.24 -0.07 -0.55 8.60 8.23 6rlxB1 GLU 10 HA 0.00 0.11 0.64 -0.75 4.29 4.28 6rlxB1 GLU 10 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 6rlxB1 GLU 10 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 6rlxB1 GLU 10 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 6rlxB1 GLU 10 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 6rlxB1 LEU 11 H 0.01 0.28 -0.57 -0.55 8.37 7.53 6rlxB1 LEU 11 HA 0.01 0.09 0.40 -0.75 4.35 4.10 6rlxB1 LEU 11 HB2 0.01 -0.00 -0.42 -0.04 1.64 1.19 6rlxB1 LEU 11 HB3 0.01 0.09 -0.13 -0.04 1.64 1.57 6rlxB1 LEU 11 HG 0.01 -0.01 -0.25 -0.04 1.64 1.36 6rlxB1 LEU 11 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 6rlxB1 LEU 11 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 6rlxB1 VAL 12 H 0.01 0.55 -0.12 -0.55 8.24 8.12 6rlxB1 VAL 12 HA 0.01 0.05 0.31 -0.75 4.13 3.75 6rlxB1 VAL 12 HB 0.00 0.00 0.13 -0.04 2.12 2.22 6rlxB1 VAL 12 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 6rlxB1 VAL 12 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 6rlxB1 ARG 13 H 0.00 0.60 -0.18 -0.55 8.46 8.33 6rlxB1 ARG 13 HA -0.00 -0.01 0.34 -0.75 4.34 3.91 6rlxB1 ARG 13 HB2 -0.00 0.08 0.11 -0.04 1.90 2.04 6rlxB1 ARG 13 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 6rlxB1 ARG 13 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 6rlxB1 ARG 13 HG3 -0.00 0.04 0.12 -0.04 1.67 1.79 6rlxB1 ARG 13 HD2 -0.00 0.00 -0.08 -0.04 3.22 3.10 6rlxB1 ARG 13 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 6rlxB1 ALA 14 H 0.01 0.43 -0.29 -0.55 8.40 8.00 6rlxB1 ALA 14 HA 0.00 0.03 0.68 -0.75 4.34 4.30 6rlxB1 ALA 14 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 6rlxB1 GLN 15 H 0.02 0.58 -0.14 -0.55 8.47 8.38 6rlxB1 GLN 15 HA 0.04 0.02 0.36 -0.75 4.36 4.03 6rlxB1 GLN 15 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 6rlxB1 GLN 15 HB3 0.02 0.10 0.19 -0.04 2.02 2.28 6rlxB1 GLN 15 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.31 6rlxB1 GLN 15 HG3 0.02 -0.01 -0.23 -0.04 2.39 2.14 6rlxB1 GLN 15 HE21 0.04 0.02 0.00 -0.04 6.97 7.00 6rlxB1 GLN 15 HE22 0.04 -0.05 0.04 -0.04 7.69 7.68 6rlxB1 ILE 16 H 0.01 0.66 -0.11 -0.55 8.25 8.26 6rlxB1 ILE 16 HA 0.00 0.02 0.38 -0.75 4.18 3.83 6rlxB1 ILE 16 HB -0.01 0.08 0.15 -0.04 1.89 2.08 6rlxB1 ILE 16 HG12 0.00 -0.03 0.01 -0.04 1.49 1.44 6rlxB1 ILE 16 HG13 0.00 0.05 0.05 -0.04 1.21 1.28 6rlxB1 ILE 16 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 6rlxB1 ILE 16 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 6rlxB1 ALA 17 H -0.01 0.59 -0.14 -0.55 8.40 8.29 6rlxB1 ALA 17 HA -0.06 -0.01 0.28 -0.75 4.34 3.80 6rlxB1 ALA 17 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 6rlxB1 ILE 18 H 0.01 0.56 -0.16 -0.55 8.25 8.11 6rlxB1 ILE 18 HA -0.07 -0.01 0.47 -0.75 4.18 3.82 6rlxB1 ILE 18 HB 0.09 0.08 0.16 -0.04 1.89 2.18 6rlxB1 ILE 18 HG12 0.30 -0.04 -0.01 -0.04 1.49 1.71 6rlxB1 ILE 18 HG13 0.07 0.08 0.03 -0.04 1.21 1.35 6rlxB1 ILE 18 HG23 0.29 -0.02 -0.09 -0.04 0.93 1.07 6rlxB1 ILE 18 HD13 0.13 -0.03 -0.11 -0.04 0.88 0.83 6rlxB1 CYS 19 H 0.03 0.64 -0.05 -0.55 8.50 8.56 6rlxB1 CYS 19 HA 0.06 0.05 0.45 -0.75 4.58 4.38 6rlxB1 CYS 19 HB2 0.02 0.08 0.12 -0.04 2.97 3.14 6rlxB1 CYS 19 HB3 0.03 -0.04 0.00 -0.04 2.97 2.92 6rlxB1 GLY 20 H -0.02 0.56 -0.24 -0.55 8.43 8.18 6rlxB1 GLY 20 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 6rlxB1 GLY 20 HA3 -0.05 0.02 0.25 -0.51 4.01 3.72 6rlxB1 MET 21 H -0.10 0.33 -0.36 -0.55 8.47 7.78 6rlxB1 MET 21 HA -0.18 0.05 0.63 -0.75 4.52 4.27 6rlxB1 MET 21 HB2 -0.35 0.23 0.20 -0.04 2.15 2.18 6rlxB1 MET 21 HB3 -0.52 -0.02 -0.03 -0.04 2.03 1.41 6rlxB1 MET 21 HG2 -0.48 -0.05 0.06 -0.04 2.63 2.11 6rlxB1 MET 21 HG3 -0.32 -0.02 0.04 -0.04 2.56 2.22 6rlxB1 MET 21 HE3 -0.28 -0.01 -0.13 -0.04 2.10 1.64 6rlxB1 SER 22 H 0.00 0.36 -0.17 -0.55 8.46 8.11 6rlxB1 SER 22 HA 0.15 0.03 0.52 -0.75 4.49 4.44 6rlxB1 SER 22 HB2 0.11 0.01 0.31 -0.04 3.95 4.33 6rlxB1 SER 22 HB3 0.18 -0.09 0.15 -0.04 3.93 4.13 6rlxB1 THR 23 H -0.01 0.44 -0.44 -0.55 8.28 7.72 6rlxB1 THR 23 HA 0.10 0.08 0.65 -0.75 4.39 4.47 6rlxB1 THR 23 HB 0.06 -0.18 0.06 -0.04 4.32 4.22 6rlxB1 THR 23 HG23 0.04 0.06 -0.11 -0.04 1.22 1.16 6rlxB1 TRP 24 H 0.20 0.11 0.04 -0.55 7.97 7.77 6rlxB1 TRP 24 HA 0.01 0.24 0.67 -0.75 4.62 4.79 6rlxB1 TRP 24 HB2 0.02 0.00 -0.04 -0.04 3.23 3.16 6rlxB1 TRP 24 HB3 0.01 -0.01 0.06 -0.04 3.23 3.25 6rlxB1 TRP 24 HD1 0.00 -0.02 0.04 -0.04 7.22 7.21 6rlxB1 TRP 24 HE1 0.00 -0.02 0.02 -0.04 10.20 10.17 6rlxB1 TRP 24 HE3 0.02 0.00 -0.05 -0.04 7.59 7.52 6rlxB1 TRP 24 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 6rlxB1 TRP 24 HZ3 0.02 0.00 -0.01 -0.04 7.13 7.10 6rlxB1 TRP 24 HH2 0.01 -0.02 0.01 -0.04 7.19 7.15