============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 7 1.000 -11.095 -1.343 2.852 -99.200 -91.000 TYR 12 0.840 -6.068 1.112 13.336 -99.200 -91.000 PHE 14 1.000 1.605 -3.952 12.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lv4A9 SER 1 HA 0.03 -0.12 0.30 -0.75 4.49 3.95 1lv4A9 SER 1 HB2 0.02 -0.00 0.05 -0.04 3.95 3.97 1lv4A9 SER 1 HB3 0.02 -0.01 -0.06 -0.04 3.93 3.83 1lv4A9 SER 2 H 0.02 -0.09 0.11 -0.55 8.46 7.95 1lv4A9 SER 2 HA 0.01 0.20 0.75 -0.75 4.49 4.70 1lv4A9 SER 2 HB2 0.02 0.13 -0.12 -0.04 3.95 3.94 1lv4A9 SER 2 HB3 0.01 -0.12 0.04 -0.04 3.93 3.82 1lv4A9 MET 3 H 0.01 -0.03 0.05 -0.55 8.47 7.95 1lv4A9 MET 3 HA 0.01 -0.30 0.33 -0.75 4.52 3.81 1lv4A9 MET 3 HB2 -0.03 -0.02 -0.02 -0.04 2.15 2.05 1lv4A9 MET 3 HB3 0.00 -0.09 -0.02 -0.04 2.03 1.89 1lv4A9 MET 3 HG2 -0.02 0.03 -0.09 -0.04 2.63 2.52 1lv4A9 MET 3 HG3 -0.00 -0.02 -0.09 -0.04 2.56 2.40 1lv4A9 MET 3 HE3 -0.07 -0.01 -0.10 -0.04 2.10 1.88 1lv4A9 LYS 4 H -0.02 0.13 0.03 -0.55 8.42 8.01 1lv4A9 LYS 4 HA -0.02 -0.16 0.30 -0.75 4.32 3.69 1lv4A9 LYS 4 HB2 -0.04 0.08 0.17 -0.04 1.87 2.04 1lv4A9 LYS 4 HB3 -0.04 0.05 0.03 -0.04 1.79 1.79 1lv4A9 LYS 4 HG2 -0.11 -0.01 -0.03 -0.04 1.46 1.27 1lv4A9 LYS 4 HG3 -0.12 0.05 0.01 -0.04 1.46 1.36 1lv4A9 LYS 4 HD2 -0.32 0.04 -0.02 -0.04 1.69 1.36 1lv4A9 LYS 4 HD3 -0.28 -0.09 -0.02 -0.04 1.68 1.24 1lv4A9 LYS 4 HE2 -0.98 -0.04 -0.02 -0.04 2.99 1.91 1lv4A9 LYS 4 HE3 -0.31 -0.01 -0.03 -0.04 2.99 2.60 1lv4A9 LEU 5 H 0.04 -0.08 -0.05 -0.55 8.37 7.73 1lv4A9 LEU 5 HA 0.02 0.20 0.73 -0.75 4.35 4.55 1lv4A9 LEU 5 HB2 0.01 0.15 -0.26 -0.04 1.64 1.51 1lv4A9 LEU 5 HB3 0.02 -0.15 -0.07 -0.04 1.64 1.40 1lv4A9 LEU 5 HG 0.01 0.05 -0.02 -0.04 1.64 1.64 1lv4A9 LEU 5 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1lv4A9 LEU 5 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 1lv4A9 SER 6 H 0.04 0.19 0.07 -0.55 8.46 8.21 1lv4A9 SER 6 HA 0.06 0.12 0.49 -0.75 4.49 4.41 1lv4A9 SER 6 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 1lv4A9 SER 6 HB3 -0.03 -0.01 0.02 -0.04 3.93 3.88 1lv4A9 PHE 7 H 0.15 0.26 0.07 -0.55 8.34 8.27 1lv4A9 PHE 7 HA -0.08 -0.10 0.82 -0.75 4.62 4.51 1lv4A9 PHE 7 HB2 -0.07 -0.01 0.09 -0.04 3.15 3.12 1lv4A9 PHE 7 HB3 -0.05 -0.02 -0.03 -0.04 3.06 2.92 1lv4A9 PHE 7 HD2 -0.05 -0.03 -0.04 -0.04 7.28 7.12 1lv4A9 PHE 7 HE2 -0.03 0.04 -0.02 -0.04 7.38 7.32 1lv4A9 PHE 7 HZ -0.02 0.04 -0.02 -0.04 7.32 7.28 1lv4A9 ARG 8 H -0.21 0.19 0.10 -0.55 8.46 7.98 1lv4A9 ARG 8 HA 0.05 0.07 0.38 -0.75 4.34 4.08 1lv4A9 ARG 8 HB2 -0.14 0.00 0.23 -0.04 1.90 1.95 1lv4A9 ARG 8 HB3 -0.24 0.07 0.30 -0.04 1.80 1.90 1lv4A9 ARG 8 HG2 -0.08 0.05 0.10 -0.04 1.67 1.70 1lv4A9 ARG 8 HG3 0.09 -0.01 0.10 -0.04 1.67 1.81 1lv4A9 ARG 8 HD2 -0.07 -0.01 -0.09 -0.04 3.22 3.01 1lv4A9 ARG 8 HD3 -0.04 0.06 0.04 -0.04 3.22 3.24 1lv4A9 ALA 9 H -0.04 0.13 0.22 -0.55 8.40 8.16 1lv4A9 ALA 9 HA -0.13 0.07 -0.29 -0.75 4.34 3.24 1lv4A9 ALA 9 HB3 -0.07 0.02 -0.21 -0.04 1.41 1.10 1lv4A9 ARG 10 H -0.18 0.70 -0.24 -0.55 8.46 8.19 1lv4A9 ARG 10 HA -0.15 -0.20 0.02 -0.75 4.34 3.26 1lv4A9 ARG 10 HB2 -0.12 -0.05 -0.07 -0.04 1.90 1.63 1lv4A9 ARG 10 HB3 -0.09 0.14 0.05 -0.04 1.80 1.87 1lv4A9 ARG 10 HG2 -0.15 -0.31 0.15 -0.04 1.67 1.32 1lv4A9 ARG 10 HG3 -0.13 0.09 0.03 -0.04 1.67 1.62 1lv4A9 ARG 10 HD2 -0.09 0.03 -0.00 -0.04 3.22 3.11 1lv4A9 ARG 10 HD3 -0.07 0.08 -0.08 -0.04 3.22 3.11 1lv4A9 ALA 11 H -0.21 0.14 0.11 -0.55 8.40 7.90 1lv4A9 ALA 11 HA -0.17 0.05 0.42 -0.75 4.34 3.88 1lv4A9 ALA 11 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1lv4A9 TYR 12 H 0.17 0.18 -0.02 -0.55 8.29 8.07 1lv4A9 TYR 12 HA -0.11 0.19 0.37 -0.75 4.56 4.27 1lv4A9 TYR 12 HB2 0.02 0.07 0.18 -0.04 3.06 3.30 1lv4A9 TYR 12 HB3 -0.03 -0.05 0.11 -0.04 2.98 2.97 1lv4A9 TYR 12 HD2 -0.00 -0.01 -0.05 -0.04 7.15 7.05 1lv4A9 TYR 12 HE2 0.01 0.06 -0.01 -0.04 6.85 6.86 1lv4A9 GLY 13 H -0.30 0.10 -0.29 -0.55 8.43 7.40 1lv4A9 GLY 13 HA2 -0.39 -0.01 0.27 -0.51 4.01 3.37 1lv4A9 GLY 13 HA3 -1.19 0.18 0.70 -0.51 4.01 3.18 1lv4A9 PHE 14 H -0.08 0.17 -0.02 -0.55 8.34 7.85 1lv4A9 PHE 14 HA 0.02 -0.04 0.41 -0.75 4.62 4.25 1lv4A9 PHE 14 HB2 0.01 0.05 0.13 -0.04 3.15 3.30 1lv4A9 PHE 14 HB3 0.01 0.08 0.11 -0.04 3.06 3.21 1lv4A9 PHE 14 HD2 0.02 0.08 -0.15 -0.04 7.28 7.19 1lv4A9 PHE 14 HE2 0.04 0.04 -0.09 -0.04 7.38 7.33 1lv4A9 PHE 14 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.29 1lv4A9 ARG 15 H -0.10 0.08 0.22 -0.55 8.46 8.11 1lv4A9 ARG 15 HA 0.01 0.20 0.69 -0.75 4.34 4.48 1lv4A9 ARG 15 HB2 -0.07 0.04 -0.17 -0.04 1.90 1.67 1lv4A9 ARG 15 HB3 -0.03 0.02 -0.15 -0.04 1.80 1.60 1lv4A9 ARG 15 HG2 -0.01 0.06 -0.20 -0.04 1.67 1.49 1lv4A9 ARG 15 HG3 -0.02 -0.17 -0.54 -0.04 1.67 0.90 1lv4A9 ARG 15 HD2 -0.03 0.05 -0.21 -0.04 3.22 2.99 1lv4A9 ARG 15 HD3 -0.08 -0.10 -0.78 -0.04 3.22 2.23 1lv4A9 GLY 16 H -0.06 0.06 0.13 -0.55 8.43 8.01 1lv4A9 GLY 16 HA2 -0.02 0.03 0.30 -0.51 4.01 3.82 1lv4A9 GLY 16 HA3 -0.02 0.02 0.24 -0.51 4.01 3.74 1lv4A9 PRO 17 HA 0.01 -0.01 -0.16 -0.51 4.44 3.77 1lv4A9 PRO 17 HB2 0.03 0.11 -0.11 -0.04 2.28 2.27 1lv4A9 PRO 17 HB3 0.03 0.05 -0.04 -0.04 2.02 2.02 1lv4A9 PRO 17 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1lv4A9 PRO 17 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1lv4A9 PRO 17 HD2 0.01 0.08 0.29 -0.04 3.68 4.02 1lv4A9 PRO 17 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 1lv4A9 GLY 18 H 0.01 0.09 0.03 -0.55 8.43 8.01 1lv4A9 GLY 18 HA2 -0.03 0.10 0.43 -0.51 4.01 4.01 1lv4A9 GLY 18 HA3 -0.15 -0.12 0.31 -0.51 4.01 3.55 1lv4A9 PRO 19 HA -0.04 -0.07 0.03 -0.51 4.44 3.85 1lv4A9 PRO 19 HB2 0.17 -0.01 -0.03 -0.04 2.28 2.37 1lv4A9 PRO 19 HB3 0.18 0.22 0.12 -0.04 2.02 2.50 1lv4A9 PRO 19 HG2 0.11 0.06 0.12 -0.04 2.03 2.27 1lv4A9 PRO 19 HG3 0.17 0.02 0.11 -0.04 2.03 2.29 1lv4A9 PRO 19 HD2 0.14 0.13 0.32 -0.04 3.68 4.23 1lv4A9 PRO 19 HD3 0.35 0.08 0.21 -0.04 3.65 4.26 1lv4A9 GLN 20 H -0.01 -0.01 0.04 -0.55 8.47 7.94 1lv4A9 GLN 20 HA 0.04 0.29 0.78 -0.75 4.36 4.72 1lv4A9 GLN 20 HB2 0.01 -0.37 0.18 -0.04 2.15 1.93 1lv4A9 GLN 20 HB3 0.01 0.38 -0.01 -0.04 2.02 2.36 1lv4A9 GLN 20 HG2 -0.02 0.21 -0.09 -0.04 2.40 2.46 1lv4A9 GLN 20 HG3 -0.05 -0.06 -0.07 -0.04 2.39 2.16 1lv4A9 GLN 20 HE21 -0.04 0.07 -0.29 -0.04 6.97 6.67 1lv4A9 GLN 20 HE22 0.06 -0.07 -0.07 -0.04 7.69 7.58 1lv4A9 LEU 21 H -0.13 0.16 0.01 -0.55 8.37 7.86 1lv4A9 LEU 21 HA -0.14 0.26 0.35 -0.75 4.35 4.07 1lv4A9 LEU 21 HB2 -0.06 -0.21 0.07 -0.04 1.64 1.40 1lv4A9 LEU 21 HB3 -0.11 0.05 0.12 -0.04 1.64 1.66 1lv4A9 LEU 21 HG -0.02 0.03 -0.37 -0.04 1.64 1.23 1lv4A9 LEU 21 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1lv4A9 LEU 21 HD23 -0.01 0.04 0.07 -0.04 0.89 0.96