============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 6 1.000 -0.977 -8.481 -7.170 -99.200 -91.000 TYR 7 0.840 -6.311 -0.861 -3.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpaA9 VAL 1 HA 0.02 0.01 0.23 -0.75 4.13 3.64 2kpaA9 VAL 1 HB 0.01 -0.01 0.03 -0.04 2.12 2.10 2kpaA9 VAL 1 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2kpaA9 VAL 1 HG23 0.01 0.01 0.05 -0.04 0.95 0.99 2kpaA9 SER 2 H 0.00 0.28 0.13 -0.55 8.46 8.32 2kpaA9 SER 2 HA 0.06 0.15 0.58 -0.75 4.49 4.53 2kpaA9 SER 2 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 2kpaA9 SER 2 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 2kpaA9 VAL 3 H -0.04 0.18 -0.13 -0.55 8.24 7.70 2kpaA9 VAL 3 HA -0.07 0.14 0.52 -0.75 4.13 3.96 2kpaA9 VAL 3 HB -0.24 0.05 -0.02 -0.04 2.12 1.87 2kpaA9 VAL 3 HG13 -0.56 0.01 -0.02 -0.04 0.97 0.36 2kpaA9 VAL 3 HG23 -0.11 0.02 -0.01 -0.04 0.95 0.81 2kpaA9 ASP 4 H -0.03 0.16 -0.45 -0.55 8.40 7.54 2kpaA9 ASP 4 HA 0.19 0.05 0.43 -0.75 4.63 4.55 2kpaA9 ASP 4 HB2 0.11 -0.02 0.08 -0.04 2.71 2.84 2kpaA9 ASP 4 HB3 0.05 0.29 0.13 -0.04 2.70 3.12 2kpaA9 PRO 5 HA -0.02 0.07 0.40 -0.51 4.44 4.39 2kpaA9 PRO 5 HB2 -0.16 0.03 0.04 -0.04 2.28 2.15 2kpaA9 PRO 5 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 2kpaA9 PRO 5 HG2 0.11 0.24 -0.00 -0.04 2.03 2.33 2kpaA9 PRO 5 HG3 0.03 0.04 0.09 -0.04 2.03 2.14 2kpaA9 PRO 5 HD2 0.05 -0.18 -0.58 -0.04 3.68 2.93 2kpaA9 PRO 5 HD3 0.03 0.24 0.15 -0.04 3.65 4.04 2kpaA9 PHE 6 H 0.09 0.17 -1.02 -0.55 8.34 7.03 2kpaA9 PHE 6 HA -0.01 0.17 0.86 -0.75 4.62 4.89 2kpaA9 PHE 6 HB2 -0.09 0.12 0.08 -0.04 3.15 3.22 2kpaA9 PHE 6 HB3 -0.06 -0.05 0.07 -0.04 3.06 2.98 2kpaA9 PHE 6 HD2 -0.03 0.12 0.03 -0.04 7.28 7.36 2kpaA9 PHE 6 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2kpaA9 PHE 6 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2kpaA9 TYR 7 H 0.13 0.37 -0.16 -0.55 8.29 8.08 2kpaA9 TYR 7 HA 0.07 0.06 0.48 -0.75 4.56 4.41 2kpaA9 TYR 7 HB2 0.03 0.32 0.32 -0.04 3.06 3.70 2kpaA9 TYR 7 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 2kpaA9 TYR 7 HD2 0.03 -0.03 0.09 -0.04 7.15 7.20 2kpaA9 TYR 7 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.78 2kpaA9 GLU 8 H 0.14 0.25 -0.10 -0.55 8.60 8.34 2kpaA9 GLU 8 HA 0.07 0.01 0.44 -0.75 4.29 4.05 2kpaA9 GLU 8 HB2 0.01 0.08 -0.05 -0.04 2.09 2.09 2kpaA9 GLU 8 HB3 0.02 -0.00 0.09 -0.04 1.99 2.06 2kpaA9 GLU 8 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 2kpaA9 GLU 8 HG3 0.06 0.05 0.06 -0.04 2.34 2.47 2kpaA9 MET 9 H 0.08 0.03 -0.79 -0.55 8.47 7.25 2kpaA9 MET 9 HA 0.04 0.08 0.55 -0.75 4.52 4.44 2kpaA9 MET 9 HB2 0.24 0.10 0.12 -0.04 2.15 2.58 2kpaA9 MET 9 HB3 0.09 -0.03 0.04 -0.04 2.03 2.09 2kpaA9 MET 9 HG2 -0.08 -0.11 0.02 -0.04 2.63 2.43 2kpaA9 MET 9 HG3 -0.37 0.04 0.10 -0.04 2.56 2.29 2kpaA9 MET 9 HE3 -0.20 0.05 0.03 -0.04 2.10 1.93 2kpaA9 LEU 10 H 0.15 0.64 0.08 -0.55 8.37 8.69 2kpaA9 LEU 10 HA 0.08 0.06 0.47 -0.75 4.35 4.20 2kpaA9 LEU 10 HB2 0.11 0.00 0.11 -0.04 1.64 1.82 2kpaA9 LEU 10 HB3 0.06 -0.04 0.05 -0.04 1.64 1.67 2kpaA9 LEU 10 HG 0.17 0.01 0.10 -0.04 1.64 1.87 2kpaA9 LEU 10 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 2kpaA9 LEU 10 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2kpaA9 ALA 11 H 0.12 0.55 -0.04 -0.55 8.40 8.50 2kpaA9 ALA 11 HA 0.06 0.04 0.48 -0.75 4.34 4.17 2kpaA9 ALA 11 HB3 0.07 -0.05 0.11 -0.04 1.41 1.50 2kpaA9 ALA 12 H 0.05 0.13 -0.02 -0.55 8.40 8.01 2kpaA9 ALA 12 HA 0.02 -0.03 0.50 -0.75 4.34 4.08 2kpaA9 ALA 12 HB3 0.02 -0.02 0.20 -0.04 1.41 1.56 2kpaA9 ARG 13 H 0.02 0.19 0.26 -0.55 8.46 8.38 2kpaA9 ARG 13 HA 0.02 0.22 0.54 -0.75 4.34 4.37 2kpaA9 ARG 13 HB2 0.02 -0.00 0.17 -0.04 1.90 2.04 2kpaA9 ARG 13 HB3 0.01 -0.04 0.12 -0.04 1.80 1.86 2kpaA9 ARG 13 HG2 0.02 0.21 0.03 -0.04 1.67 1.88 2kpaA9 ARG 13 HG3 0.02 -0.03 0.07 -0.04 1.67 1.68 2kpaA9 ARG 13 HD2 0.02 -0.05 0.07 -0.04 3.22 3.22 2kpaA9 ARG 13 HD3 0.02 -0.04 0.11 -0.04 3.22 3.28 2kpaA9 LYS 14 H 0.01 0.08 -0.47 -0.55 8.42 7.49 2kpaA9 LYS 14 HA 0.01 0.12 0.45 -0.75 4.32 4.15 2kpaA9 LYS 14 HB2 0.01 0.03 0.08 -0.04 1.87 1.94 2kpaA9 LYS 14 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2kpaA9 LYS 14 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 2kpaA9 LYS 14 HG3 0.01 0.07 -0.22 -0.04 1.46 1.28 2kpaA9 LYS 14 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 2kpaA9 LYS 14 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 2kpaA9 LYS 14 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2kpaA9 LYS 14 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2kpaA9 LYS 15 H 0.02 0.34 -0.44 -0.55 8.42 7.78 2kpaA9 LYS 15 HA 0.01 0.06 0.37 -0.75 4.32 4.00 2kpaA9 LYS 15 HB2 0.01 0.08 0.12 -0.04 1.87 2.04 2kpaA9 LYS 15 HB3 0.03 0.10 0.16 -0.04 1.79 2.03 2kpaA9 LYS 15 HG2 0.02 -0.03 -0.31 -0.04 1.46 1.10 2kpaA9 LYS 15 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.36 2kpaA9 LYS 15 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2kpaA9 LYS 15 HD3 0.04 0.17 0.06 -0.04 1.68 1.91 2kpaA9 LYS 15 HE2 0.08 0.02 -0.04 -0.04 2.99 3.02 2kpaA9 LYS 15 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.89 2kpaA9 ARG 16 H 0.02 0.26 -0.10 -0.55 8.46 8.08 2kpaA9 ARG 16 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2kpaA9 ARG 16 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 2kpaA9 ARG 16 HB3 0.02 0.01 0.11 -0.04 1.80 1.90 2kpaA9 ARG 16 HG2 0.01 0.23 0.05 -0.04 1.67 1.92 2kpaA9 ARG 16 HG3 0.01 -0.00 -0.25 -0.04 1.67 1.39 2kpaA9 ARG 16 HD2 0.01 -0.04 0.02 -0.04 3.22 3.18 2kpaA9 ARG 16 HD3 0.02 0.03 0.07 -0.04 3.22 3.29 2kpaA9 ILE 17 H 0.01 0.07 -0.89 -0.55 8.25 6.88 2kpaA9 ILE 17 HA 0.01 0.11 0.57 -0.75 4.18 4.11 2kpaA9 ILE 17 HB 0.01 0.10 0.17 -0.04 1.89 2.13 2kpaA9 ILE 17 HG12 0.01 0.16 0.11 -0.04 1.49 1.73 2kpaA9 ILE 17 HG13 0.01 -0.06 0.00 -0.04 1.21 1.12 2kpaA9 ILE 17 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 2kpaA9 ILE 17 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.78 2kpaA9 SER 18 H 0.00 0.61 0.13 -0.55 8.46 8.66 2kpaA9 SER 18 HA 0.00 0.10 0.53 -0.75 4.49 4.37 2kpaA9 SER 18 HB2 0.00 -0.02 0.03 -0.04 3.95 3.93 2kpaA9 SER 18 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.97 2kpaA9 VAL 19 H 0.01 0.11 -0.73 -0.55 8.24 7.07 2kpaA9 VAL 19 HA 0.00 0.00 0.39 -0.75 4.13 3.77 2kpaA9 VAL 19 HB 0.01 0.20 0.11 -0.04 2.12 2.40 2kpaA9 VAL 19 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.89 2kpaA9 VAL 19 HG23 0.01 -0.07 0.08 -0.04 0.95 0.93 2kpaA9 LYS 20 H 0.00 0.14 0.18 -0.55 8.42 8.19 2kpaA9 LYS 20 HA 0.00 0.22 0.57 -0.75 4.32 4.36 2kpaA9 LYS 20 HB2 0.00 -0.03 0.10 -0.04 1.87 1.91 2kpaA9 LYS 20 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 2kpaA9 LYS 20 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 2kpaA9 LYS 20 HG3 -0.00 0.10 0.02 -0.04 1.46 1.54 2kpaA9 LYS 20 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 2kpaA9 LYS 20 HD3 -0.00 -0.09 0.12 -0.04 1.68 1.67 2kpaA9 LYS 20 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 2kpaA9 LYS 20 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 2kpaA9 LYS 21 H 0.01 0.05 -0.21 -0.55 8.42 7.71 2kpaA9 LYS 21 HA 0.00 0.10 0.43 -0.75 4.32 4.10 2kpaA9 LYS 21 HB2 0.01 0.05 0.02 -0.04 1.87 1.91 2kpaA9 LYS 21 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 2kpaA9 LYS 21 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 2kpaA9 LYS 21 HG3 0.01 -0.12 0.07 -0.04 1.46 1.38 2kpaA9 LYS 21 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2kpaA9 LYS 21 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 2kpaA9 LYS 21 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2kpaA9 LYS 21 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 2kpaA9 LYS 22 H 0.01 0.17 -0.28 -0.55 8.42 7.77 2kpaA9 LYS 22 HA 0.00 0.05 0.36 -0.75 4.32 3.98 2kpaA9 LYS 22 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 2kpaA9 LYS 22 HB3 0.00 0.19 0.02 -0.04 1.79 1.95 2kpaA9 LYS 22 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 2kpaA9 LYS 22 HG3 0.00 0.02 -0.06 -0.04 1.46 1.38 2kpaA9 LYS 22 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2kpaA9 LYS 22 HD3 0.00 -0.00 0.12 -0.04 1.68 1.76 2kpaA9 LYS 22 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2kpaA9 LYS 22 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2kpaA9 GLN 23 H 0.00 0.07 -0.79 -0.55 8.47 7.20 2kpaA9 GLN 23 HA 0.00 0.12 0.53 -0.75 4.36 4.26 2kpaA9 GLN 23 HB2 0.00 0.14 0.13 -0.04 2.15 2.37 2kpaA9 GLN 23 HB3 0.00 -0.04 0.05 -0.04 2.02 1.98 2kpaA9 GLN 23 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 2kpaA9 GLN 23 HG3 0.00 -0.06 0.05 -0.04 2.39 2.34 2kpaA9 GLN 23 HE21 0.00 0.08 -0.11 -0.04 6.97 6.90 2kpaA9 GLN 23 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.55 2kpaA9 GLU 24 H 0.00 0.26 -0.05 -0.55 8.60 8.27 2kpaA9 GLU 24 HA 0.00 0.07 0.53 -0.75 4.29 4.14 2kpaA9 GLU 24 HB2 0.00 -0.06 0.14 -0.04 2.09 2.14 2kpaA9 GLU 24 HB3 0.00 -0.05 0.11 -0.04 1.99 2.01 2kpaA9 GLU 24 HG2 0.00 0.04 0.21 -0.04 2.34 2.55 2kpaA9 GLU 24 HG3 0.00 0.07 -0.16 -0.04 2.34 2.21 2kpaA9 GLN 25 H 0.00 0.05 -0.85 -0.55 8.47 7.12 2kpaA9 GLN 25 HA 0.00 0.00 0.50 -0.75 4.36 4.11 2kpaA9 GLN 25 HB2 0.00 0.14 0.05 -0.04 2.15 2.31 2kpaA9 GLN 25 HB3 0.00 0.03 -0.02 -0.04 2.02 1.99 2kpaA9 GLN 25 HG2 0.00 -0.05 -0.00 -0.04 2.40 2.31 2kpaA9 GLN 25 HG3 0.00 0.12 -0.11 -0.04 2.39 2.36 2kpaA9 GLN 25 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2kpaA9 GLN 25 HE22 0.01 -0.06 -0.17 -0.04 7.69 7.42 2kpaA9 PRO 26 HA 0.00 0.13 0.23 -0.51 4.44 4.30 2kpaA9 PRO 26 HB2 0.00 0.00 0.07 -0.04 2.28 2.32 2kpaA9 PRO 26 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 2kpaA9 PRO 26 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2kpaA9 PRO 26 HG3 0.00 0.01 0.06 -0.04 2.03 2.07 2kpaA9 PRO 26 HD2 0.00 0.07 0.15 -0.04 3.68 3.87 2kpaA9 PRO 26 HD3 0.00 0.14 0.16 -0.04 3.65 3.91