============================================================================= 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 10 1.000 -6.727 -3.996 2.329 -99.200 -91.000 TRP 20 1.040 3.793 6.713 1.073 -99.200 -91.000 TRP6 20 1.020 3.775 8.609 2.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knpA9 GLY 1 HA2 0.01 -0.01 0.16 -0.51 4.01 3.66 2knpA9 GLY 1 HA3 0.01 -0.09 0.22 -0.51 4.01 3.64 2knpA9 CYS 2 H 0.01 0.12 -0.00 -0.55 8.50 8.07 2knpA9 CYS 2 HA 0.01 0.27 0.80 -0.75 4.58 4.91 2knpA9 CYS 2 HB2 0.00 -0.10 0.00 -0.04 2.97 2.83 2knpA9 CYS 2 HB3 0.00 0.25 -0.04 -0.04 2.97 3.14 2knpA9 GLU 3 H 0.02 0.12 -0.30 -0.55 8.60 7.89 2knpA9 GLU 3 HA 0.03 0.24 0.16 -0.75 4.29 3.97 2knpA9 GLU 3 HB2 0.02 0.02 -0.12 -0.04 2.09 1.97 2knpA9 GLU 3 HB3 0.03 -0.13 -0.19 -0.04 1.99 1.66 2knpA9 GLU 3 HG2 0.02 -0.09 0.04 -0.04 2.34 2.26 2knpA9 GLU 3 HG3 0.02 0.07 0.03 -0.04 2.34 2.42 2knpA9 GLY 4 H 0.04 0.43 0.25 -0.55 8.43 8.60 2knpA9 GLY 4 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 2knpA9 GLY 4 HA3 0.02 0.03 0.42 -0.51 4.01 3.96 2knpA9 LYS 5 H 0.03 0.20 0.11 -0.55 8.42 8.21 2knpA9 LYS 5 HA 0.02 0.18 0.80 -0.75 4.32 4.57 2knpA9 LYS 5 HB2 0.01 0.02 -0.07 -0.04 1.87 1.78 2knpA9 LYS 5 HB3 0.01 -0.06 0.07 -0.04 1.79 1.78 2knpA9 LYS 5 HG2 0.02 0.13 -0.92 -0.04 1.46 0.65 2knpA9 LYS 5 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.24 2knpA9 LYS 5 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 2knpA9 LYS 5 HD3 0.02 0.06 0.07 -0.04 1.68 1.78 2knpA9 LYS 5 HE2 0.01 0.01 -0.09 -0.04 2.99 2.89 2knpA9 LYS 5 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.84 2knpA9 GLN 6 H 0.03 0.21 0.15 -0.55 8.47 8.31 2knpA9 GLN 6 HA 0.02 0.23 1.05 -0.75 4.36 4.91 2knpA9 GLN 6 HB2 0.08 -0.02 0.02 -0.04 2.15 2.19 2knpA9 GLN 6 HB3 0.09 0.00 0.14 -0.04 2.02 2.21 2knpA9 GLN 6 HG2 0.18 0.06 -0.21 -0.04 2.40 2.39 2knpA9 GLN 6 HG3 0.13 0.06 0.05 -0.04 2.39 2.59 2knpA9 GLN 6 HE21 0.13 -0.01 -0.06 -0.04 6.97 6.99 2knpA9 GLN 6 HE22 0.11 -0.01 -0.04 -0.04 7.69 7.71 2knpA9 CYS 7 H -0.08 0.54 0.14 -0.55 8.50 8.56 2knpA9 CYS 7 HA -0.20 0.22 0.93 -0.75 4.58 4.78 2knpA9 CYS 7 HB2 -0.16 0.17 0.17 -0.04 2.97 3.10 2knpA9 CYS 7 HB3 -0.09 -0.06 -0.06 -0.04 2.97 2.72 2knpA9 GLY 8 H -0.21 0.03 0.10 -0.55 8.43 7.81 2knpA9 GLY 8 HA2 -0.17 0.05 0.31 -0.51 4.01 3.69 2knpA9 GLY 8 HA3 -0.61 0.16 0.67 -0.51 4.01 3.72 2knpA9 LEU 9 H -0.03 0.37 0.21 -0.55 8.37 8.37 2knpA9 LEU 9 HA -0.08 0.19 0.74 -0.75 4.35 4.45 2knpA9 LEU 9 HB2 0.05 0.02 0.25 -0.04 1.64 1.92 2knpA9 LEU 9 HB3 -0.00 -0.00 0.09 -0.04 1.64 1.69 2knpA9 LEU 9 HG 0.06 -0.00 0.08 -0.04 1.64 1.74 2knpA9 LEU 9 HD13 0.04 -0.03 0.11 -0.04 0.93 1.00 2knpA9 LEU 9 HD23 0.27 0.00 0.04 -0.04 0.89 1.15 2knpA9 PHE 10 H -0.53 0.15 -0.65 -0.55 8.34 6.76 2knpA9 PHE 10 HA -0.00 0.14 0.69 -0.75 4.62 4.69 2knpA9 PHE 10 HB2 0.00 -0.02 0.02 -0.04 3.15 3.11 2knpA9 PHE 10 HB3 0.00 0.04 -0.09 -0.04 3.06 2.97 2knpA9 PHE 10 HD2 0.00 -0.03 -0.21 -0.04 7.28 7.00 2knpA9 PHE 10 HE2 0.01 0.02 -0.16 -0.04 7.38 7.21 2knpA9 PHE 10 HZ 0.01 -0.13 -0.06 -0.04 7.32 7.09 2knpA9 ARG 11 H -0.57 0.23 0.01 -0.55 8.46 7.58 2knpA9 ARG 11 HA -0.01 0.14 0.93 -0.75 4.34 4.64 2knpA9 ARG 11 HB2 -0.24 0.15 0.13 -0.04 1.90 1.91 2knpA9 ARG 11 HB3 -0.03 0.02 0.04 -0.04 1.80 1.79 2knpA9 ARG 11 HG2 0.12 0.01 -0.01 -0.04 1.67 1.75 2knpA9 ARG 11 HG3 0.44 -0.09 -0.37 -0.04 1.67 1.61 2knpA9 ARG 11 HD2 0.22 -0.01 -0.09 -0.04 3.22 3.30 2knpA9 ARG 11 HD3 0.10 0.00 0.01 -0.04 3.22 3.29 2knpA9 SER 12 H -0.03 0.21 0.07 -0.55 8.46 8.17 2knpA9 SER 12 HA -0.07 0.15 0.97 -0.75 4.49 4.78 2knpA9 SER 12 HB2 -0.02 0.02 0.14 -0.04 3.95 4.04 2knpA9 SER 12 HB3 -0.04 -0.03 -0.00 -0.04 3.93 3.83 2knpA9 CYS 13 H -0.06 0.21 0.07 -0.55 8.50 8.17 2knpA9 CYS 13 HA -0.02 0.16 0.64 -0.75 4.58 4.61 2knpA9 CYS 13 HB2 -0.01 0.05 0.03 -0.04 2.97 3.00 2knpA9 CYS 13 HB3 -0.02 0.04 -0.08 -0.04 2.97 2.87 2knpA9 GLY 14 H -0.03 0.07 -0.00 -0.55 8.43 7.92 2knpA9 GLY 14 HA2 -0.02 0.06 0.21 -0.51 4.01 3.76 2knpA9 GLY 14 HA3 -0.01 0.15 0.71 -0.51 4.01 4.35 2knpA9 GLY 15 H -0.02 0.17 0.14 -0.55 8.43 8.18 2knpA9 GLY 15 HA2 -0.04 0.25 0.76 -0.51 4.01 4.48 2knpA9 GLY 15 HA3 -0.03 0.04 0.31 -0.51 4.01 3.82 2knpA9 GLY 16 H -0.01 0.00 -0.07 -0.55 8.43 7.80 2knpA9 GLY 16 HA2 -0.00 0.11 0.48 -0.51 4.01 4.08 2knpA9 GLY 16 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 2knpA9 CYS 17 H -0.01 0.03 -0.43 -0.55 8.50 7.54 2knpA9 CYS 17 HA 0.03 0.07 0.53 -0.75 4.58 4.46 2knpA9 CYS 17 HB2 0.01 -0.04 -0.22 -0.04 2.97 2.68 2knpA9 CYS 17 HB3 0.04 0.33 -0.23 -0.04 2.97 3.07 2knpA9 ARG 18 H 0.06 0.42 0.02 -0.55 8.46 8.41 2knpA9 ARG 18 HA -0.13 0.13 0.56 -0.75 4.34 4.15 2knpA9 ARG 18 HB2 0.04 0.21 0.10 -0.04 1.90 2.21 2knpA9 ARG 18 HB3 -0.32 -0.04 -0.06 -0.04 1.80 1.35 2knpA9 ARG 18 HG2 -0.30 -0.01 -0.02 -0.04 1.67 1.30 2knpA9 ARG 18 HG3 -0.55 0.02 -0.03 -0.04 1.67 1.06 2knpA9 ARG 18 HD2 -0.15 -0.00 -0.02 -0.04 3.22 3.00 2knpA9 ARG 18 HD3 -0.16 0.03 -0.01 -0.04 3.22 3.04 2knpA9 CYS 19 H -0.22 0.18 0.10 -0.55 8.50 8.00 2knpA9 CYS 19 HA -0.04 0.17 0.59 -0.75 4.58 4.54 2knpA9 CYS 19 HB2 -0.11 0.07 0.05 -0.04 2.97 2.94 2knpA9 CYS 19 HB3 -0.15 0.02 0.18 -0.04 2.97 2.98 2knpA9 TRP 20 H 0.18 0.79 0.23 -0.55 7.97 8.62 2knpA9 TRP 20 HA -0.01 0.15 0.75 -0.75 4.62 4.75 2knpA9 TRP 20 HB2 -0.01 0.08 0.21 -0.04 3.23 3.47 2knpA9 TRP 20 HB3 -0.00 0.07 0.05 -0.04 3.23 3.31 2knpA9 TRP 20 HD1 -0.01 0.03 0.03 -0.04 7.22 7.23 2knpA9 TRP 20 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.14 2knpA9 TRP 20 HE3 -0.00 0.09 0.06 -0.04 7.59 7.69 2knpA9 TRP 20 HZ2 -0.00 -0.02 -0.00 -0.04 7.44 7.37 2knpA9 TRP 20 HZ3 -0.00 0.00 0.02 -0.04 7.13 7.11 2knpA9 TRP 20 HH2 -0.00 -0.01 0.00 -0.04 7.19 7.14 2knpA9 PRO 21 HA 0.08 0.04 0.46 -0.51 4.44 4.51 2knpA9 PRO 21 HB2 0.10 0.07 0.03 -0.04 2.28 2.43 2knpA9 PRO 21 HB3 0.06 -0.01 0.10 -0.04 2.02 2.12 2knpA9 PRO 21 HG2 0.06 0.02 0.10 -0.04 2.03 2.17 2knpA9 PRO 21 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2knpA9 PRO 21 HD2 0.30 0.07 0.24 -0.04 3.68 4.25 2knpA9 PRO 21 HD3 -0.05 0.32 0.40 -0.04 3.65 4.28 2knpA9 THR 22 H 0.08 0.69 0.36 -0.55 8.28 8.87 2knpA9 THR 22 HA 0.07 0.22 0.83 -0.75 4.39 4.76 2knpA9 THR 22 HB 0.05 -0.23 0.20 -0.04 4.32 4.30 2knpA9 THR 22 HG23 0.07 0.01 -0.12 -0.04 1.22 1.13 2knpA9 VAL 23 H 0.04 0.11 0.13 -0.55 8.24 7.97 2knpA9 VAL 23 HA 0.03 0.16 0.50 -0.75 4.13 4.06 2knpA9 VAL 23 HB 0.03 -0.01 0.04 -0.04 2.12 2.13 2knpA9 VAL 23 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 2knpA9 VAL 23 HG23 0.02 0.00 0.04 -0.04 0.95 0.97 2knpA9 THR 24 H 0.05 -0.03 -0.12 -0.55 8.28 7.64 2knpA9 THR 24 HA 0.03 0.23 0.70 -0.75 4.39 4.59 2knpA9 THR 24 HB 0.06 -0.09 0.03 -0.04 4.32 4.27 2knpA9 THR 24 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 2knpA9 PRO 25 HA 0.04 0.05 0.39 -0.51 4.44 4.41 2knpA9 PRO 25 HB2 0.03 0.02 0.10 -0.04 2.28 2.39 2knpA9 PRO 25 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 2knpA9 PRO 25 HG2 0.02 0.01 0.15 -0.04 2.03 2.17 2knpA9 PRO 25 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 2knpA9 PRO 25 HD2 0.02 0.04 0.27 -0.04 3.68 3.96 2knpA9 PRO 25 HD3 0.03 0.29 0.25 -0.04 3.65 4.18 2knpA9 GLY 26 H 0.06 0.22 0.25 -0.55 8.43 8.42 2knpA9 GLY 26 HA2 0.08 -0.02 0.35 -0.51 4.01 3.92 2knpA9 GLY 26 HA3 0.12 0.23 0.86 -0.51 4.01 4.72 2knpA9 VAL 27 H 0.12 0.60 -0.09 -0.55 8.24 8.32 2knpA9 VAL 27 HA 0.35 0.11 0.76 -0.75 4.13 4.59 2knpA9 VAL 27 HB 0.11 0.00 0.11 -0.04 2.12 2.30 2knpA9 VAL 27 HG13 0.18 -0.00 -0.12 -0.04 0.97 0.99 2knpA9 VAL 27 HG23 0.14 0.02 -0.16 -0.04 0.95 0.90 2knpA9 GLY 28 H 0.04 0.23 0.14 -0.55 8.43 8.29 2knpA9 GLY 28 HA2 0.08 0.18 0.76 -0.51 4.01 4.52 2knpA9 GLY 28 HA3 0.02 0.01 0.04 -0.51 4.01 3.57 2knpA9 ILE 29 H 0.11 0.90 0.28 -0.55 8.25 8.99 2knpA9 ILE 29 HA 0.04 0.25 1.22 -0.75 4.18 4.94 2knpA9 ILE 29 HB 0.06 -0.03 -0.04 -0.04 1.89 1.84 2knpA9 ILE 29 HG12 0.08 -0.01 -0.34 -0.04 1.49 1.17 2knpA9 ILE 29 HG13 0.05 0.17 0.18 -0.04 1.21 1.56 2knpA9 ILE 29 HG23 0.10 -0.02 0.02 -0.04 0.93 0.99 2knpA9 ILE 29 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 2knpA9 CYS 30 H 0.04 0.66 0.29 -0.55 8.50 8.94 2knpA9 CYS 30 HA 0.06 0.43 0.68 -0.75 4.58 4.99 2knpA9 CYS 30 HB2 0.03 0.36 0.13 -0.04 2.97 3.44 2knpA9 CYS 30 HB3 0.02 -0.05 -0.16 -0.04 2.97 2.73 2knpA9 SER 31 H 0.17 0.49 0.28 -0.55 8.46 8.85 2knpA9 SER 31 HA 0.10 0.11 0.66 -0.75 4.49 4.60 2knpA9 SER 31 HB2 0.17 -0.21 0.25 -0.04 3.95 4.12 2knpA9 SER 31 HB3 0.28 0.05 0.13 -0.04 3.93 4.35 2knpA9 SER 32 H 0.07 0.13 0.17 -0.55 8.46 8.28 2knpA9 SER 32 HA 0.03 0.09 0.48 -0.75 4.49 4.33 2knpA9 SER 32 HB2 0.04 -0.03 0.09 -0.04 3.95 4.01 2knpA9 SER 32 HB3 0.02 0.05 0.06 -0.04 3.93 4.03 2knpA9 SER 33 H 0.10 0.06 -0.15 -0.55 8.46 7.93 2knpA9 SER 33 HA 0.04 0.55 0.56 -0.75 4.49 4.88 2knpA9 SER 33 HB2 0.06 -0.06 0.01 -0.04 3.95 3.92 2knpA9 SER 33 HB3 0.04 0.08 0.08 -0.04 3.93 4.09