============================================================================= 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. TRP 5 1.040 -1.628 -3.825 1.974 -99.200 -91.000 TRP6 5 1.020 0.592 -2.994 1.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k0cA12 ALA 1 H 0.01 0.00 0.04 -0.55 8.40 7.90 2k0cA12 ALA 1 HA 0.02 -0.05 0.19 -0.75 4.34 3.74 2k0cA12 ALA 1 HB3 0.02 -0.05 0.02 -0.04 1.41 1.36 2k0cA12 ILE 2 H 0.02 0.08 0.10 -0.55 8.25 7.90 2k0cA12 ILE 2 HA 0.04 0.13 0.41 -0.75 4.18 4.00 2k0cA12 ILE 2 HB 0.02 -0.10 0.16 -0.04 1.89 1.93 2k0cA12 ILE 2 HG12 0.02 0.06 0.04 -0.04 1.49 1.57 2k0cA12 ILE 2 HG13 0.02 -0.08 0.08 -0.04 1.21 1.18 2k0cA12 ILE 2 HG23 0.02 0.02 -0.05 -0.04 0.93 0.89 2k0cA12 ILE 2 HD13 0.01 0.00 0.03 -0.04 0.88 0.89 2k0cA12 GLY 3 H 0.04 -0.07 -0.09 -0.55 8.43 7.76 2k0cA12 GLY 3 HA2 0.05 0.12 0.38 -0.51 4.01 4.05 2k0cA12 GLY 3 HA3 0.05 -0.08 0.27 -0.51 4.01 3.73 2k0cA12 THR 4 H 0.07 -0.13 -0.44 -0.55 8.28 7.23 2k0cA12 THR 4 HA 0.19 0.06 0.49 -0.75 4.39 4.38 2k0cA12 THR 4 HB -0.00 -0.00 0.04 -0.04 4.32 4.31 2k0cA12 THR 4 HG23 0.03 -0.06 -0.01 -0.04 1.22 1.14 2k0cA12 TRP 5 H 0.02 0.30 0.19 -0.55 7.97 7.93 2k0cA12 TRP 5 HA 0.00 0.15 0.76 -0.75 4.62 4.77 2k0cA12 TRP 5 HB2 0.00 -0.05 0.03 -0.04 3.23 3.17 2k0cA12 TRP 5 HB3 0.00 0.15 -0.26 -0.04 3.23 3.08 2k0cA12 TRP 5 HD1 0.00 -0.06 -0.02 -0.04 7.22 7.10 2k0cA12 TRP 5 HE1 0.00 0.25 -0.15 -0.04 10.20 10.25 2k0cA12 TRP 5 HE3 0.00 0.03 -0.25 -0.04 7.59 7.32 2k0cA12 TRP 5 HZ2 0.00 -0.12 -0.49 -0.04 7.44 6.78 2k0cA12 TRP 5 HZ3 0.00 -0.12 -0.13 -0.04 7.13 6.84 2k0cA12 TRP 5 HH2 0.00 -0.23 -0.15 -0.04 7.19 6.77 2k0cA12 ASP 6 H 0.13 0.25 0.18 -0.55 8.40 8.41 2k0cA12 ASP 6 HA -0.49 -0.12 1.04 -0.75 4.63 4.30 2k0cA12 ASP 6 HB2 -0.05 0.02 -0.04 -0.04 2.71 2.61 2k0cA12 ASP 6 HB3 -0.12 0.05 -0.10 -0.04 2.70 2.49 2k0cA12 CYS 7 H -0.22 0.76 0.38 -0.55 8.50 8.87 2k0cA12 CYS 7 HA 0.12 0.13 0.74 -0.75 4.58 4.80 2k0cA12 CYS 7 HB2 -0.02 0.03 0.08 -0.04 2.97 3.01 2k0cA12 CYS 7 HB3 -0.04 -0.04 0.23 -0.04 2.97 3.08 2k0cA12 ASP 8 H 0.06 0.30 0.20 -0.55 8.40 8.40 2k0cA12 ASP 8 HA 0.00 0.10 0.49 -0.75 4.63 4.47 2k0cA12 ASP 8 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 2k0cA12 ASP 8 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 2k0cA12 THR 9 H 0.04 0.02 -0.17 -0.55 8.28 7.63 2k0cA12 THR 9 HA 0.02 0.12 0.38 -0.75 4.39 4.16 2k0cA12 THR 9 HB 0.04 -0.10 0.02 -0.04 4.32 4.24 2k0cA12 THR 9 HG23 0.02 0.03 -0.11 -0.04 1.22 1.13 2k0cA12 CYS 10 H 0.01 0.01 -0.31 -0.55 8.50 7.66 2k0cA12 CYS 10 HA 0.00 0.28 0.78 -0.75 4.58 4.89 2k0cA12 CYS 10 HB2 0.00 0.06 0.04 -0.04 2.97 3.03 2k0cA12 CYS 10 HB3 0.01 0.00 -0.20 -0.04 2.97 2.74 2k0cA12 LEU 11 H -0.00 0.17 -0.44 -0.55 8.37 7.55 2k0cA12 LEU 11 HA -0.02 0.01 0.28 -0.75 4.35 3.86 2k0cA12 LEU 11 HB2 -0.01 0.21 -0.24 -0.04 1.64 1.55 2k0cA12 LEU 11 HB3 -0.02 -0.05 0.17 -0.04 1.64 1.70 2k0cA12 LEU 11 HG -0.01 0.04 -0.23 -0.04 1.64 1.40 2k0cA12 LEU 11 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2k0cA12 LEU 11 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2k0cA12 VAL 12 H -0.04 0.47 -0.00 -0.55 8.24 8.12 2k0cA12 VAL 12 HA -0.07 0.20 0.91 -0.75 4.13 4.41 2k0cA12 VAL 12 HB -0.06 -0.13 -0.01 -0.04 2.12 1.88 2k0cA12 VAL 12 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.72 2k0cA12 VAL 12 HG23 -0.03 0.09 -0.25 -0.04 0.95 0.72 2k0cA12 GLN 13 H -0.12 0.21 0.14 -0.55 8.47 8.15 2k0cA12 GLN 13 HA -0.27 0.00 0.84 -0.75 4.36 4.19 2k0cA12 GLN 13 HB2 -0.13 -0.00 0.12 -0.04 2.15 2.10 2k0cA12 GLN 13 HB3 -0.17 0.06 -0.05 -0.04 2.02 1.83 2k0cA12 GLN 13 HG2 -0.11 0.02 -0.13 -0.04 2.40 2.14 2k0cA12 GLN 13 HG3 -0.09 -0.02 -0.17 -0.04 2.39 2.07 2k0cA12 GLN 13 HE21 -0.05 0.01 -0.10 -0.04 6.97 6.79 2k0cA12 GLN 13 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.55 2k0cA12 ASN 14 H -0.74 0.42 0.38 -0.55 8.53 8.05 2k0cA12 ASN 14 HA -0.36 0.05 0.96 -0.75 4.76 4.66 2k0cA12 ASN 14 HB2 -2.92 0.13 0.05 -0.04 2.88 0.10 2k0cA12 ASN 14 HB3 -0.51 0.02 -0.09 -0.04 2.79 2.16 2k0cA12 ASN 14 HD21 0.12 0.08 -0.23 -0.04 7.03 6.95 2k0cA12 ASN 14 HD22 -0.06 -0.20 -0.06 -0.04 7.74 7.38 2k0cA12 LYS 15 H -0.16 0.06 0.13 -0.55 8.42 7.90 2k0cA12 LYS 15 HA -0.09 0.10 0.43 -0.75 4.32 4.00 2k0cA12 LYS 15 HB2 -0.04 -0.02 0.18 -0.04 1.87 1.95 2k0cA12 LYS 15 HB3 0.01 -0.14 0.09 -0.04 1.79 1.71 2k0cA12 LYS 15 HG2 -0.03 0.05 0.10 -0.04 1.46 1.54 2k0cA12 LYS 15 HG3 -0.05 0.01 0.04 -0.04 1.46 1.42 2k0cA12 LYS 15 HD2 0.00 -0.04 0.06 -0.04 1.69 1.68 2k0cA12 LYS 15 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2k0cA12 LYS 15 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 2k0cA12 LYS 15 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 2k0cA12 PRO 16 HA 0.27 0.20 0.39 -0.51 4.44 4.79 2k0cA12 PRO 16 HB2 0.07 -0.01 -0.00 -0.04 2.28 2.30 2k0cA12 PRO 16 HB3 0.10 0.11 0.07 -0.04 2.02 2.26 2k0cA12 PRO 16 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 2k0cA12 PRO 16 HG3 0.08 0.07 0.02 -0.04 2.03 2.16 2k0cA12 PRO 16 HD2 0.03 0.05 0.22 -0.04 3.68 3.93 2k0cA12 PRO 16 HD3 0.02 0.11 0.24 -0.04 3.65 3.99 2k0cA12 GLU 17 H 0.07 -0.03 -0.28 -0.55 8.60 7.82 2k0cA12 GLU 17 HA 0.07 0.08 0.38 -0.75 4.29 4.06 2k0cA12 GLU 17 HB2 0.04 -0.09 0.02 -0.04 2.09 2.02 2k0cA12 GLU 17 HB3 0.04 0.02 -0.00 -0.04 1.99 2.01 2k0cA12 GLU 17 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 2k0cA12 GLU 17 HG3 0.02 0.00 0.01 -0.04 2.34 2.34 2k0cA12 ALA 18 H 0.12 -0.02 -0.39 -0.55 8.40 7.56 2k0cA12 ALA 18 HA 0.12 -0.04 0.35 -0.75 4.34 4.02 2k0cA12 ALA 18 HB3 0.10 0.03 -0.03 -0.04 1.41 1.47 2k0cA12 VAL 19 H 0.21 -0.11 0.09 -0.55 8.24 7.88 2k0cA12 VAL 19 HA 0.12 0.23 0.72 -0.75 4.13 4.45 2k0cA12 VAL 19 HB 0.07 -0.08 0.05 -0.04 2.12 2.12 2k0cA12 VAL 19 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.81 2k0cA12 VAL 19 HG23 0.05 0.06 -0.21 -0.04 0.95 0.81 2k0cA12 LYS 20 H 0.14 0.01 0.11 -0.55 8.42 8.13 2k0cA12 LYS 20 HA 0.12 0.34 0.93 -0.75 4.32 4.96 2k0cA12 LYS 20 HB2 0.06 -0.04 0.16 -0.04 1.87 2.01 2k0cA12 LYS 20 HB3 0.06 0.06 0.03 -0.04 1.79 1.89 2k0cA12 LYS 20 HG2 0.02 0.15 -0.16 -0.04 1.46 1.44 2k0cA12 LYS 20 HG3 0.04 -0.11 -0.25 -0.04 1.46 1.10 2k0cA12 LYS 20 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 2k0cA12 LYS 20 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2k0cA12 LYS 20 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 2k0cA12 LYS 20 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 2k0cA12 CYS 21 H 0.28 0.21 0.09 -0.55 8.50 8.53 2k0cA12 CYS 21 HA 0.08 0.04 0.32 -0.75 4.58 4.27 2k0cA12 CYS 21 HB2 0.22 0.16 0.11 -0.04 2.97 3.42 2k0cA12 CYS 21 HB3 0.11 -0.05 -0.00 -0.04 2.97 2.98 2k0cA12 VAL 22 H 0.02 0.12 0.20 -0.55 8.24 8.02 2k0cA12 VAL 22 HA 0.03 0.17 0.47 -0.75 4.13 4.05 2k0cA12 VAL 22 HB -0.00 -0.09 0.18 -0.04 2.12 2.17 2k0cA12 VAL 22 HG13 0.00 0.02 -0.09 -0.04 0.97 0.87 2k0cA12 VAL 22 HG23 0.01 0.03 0.08 -0.04 0.95 1.04 2k0cA12 ALA 23 H 0.00 0.01 -0.06 -0.55 8.40 7.80 2k0cA12 ALA 23 HA 0.01 0.11 0.38 -0.75 4.34 4.08 2k0cA12 ALA 23 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 2k0cA12 CYS 24 H 0.03 -0.12 -0.41 -0.55 8.50 7.45 2k0cA12 CYS 24 HA 0.02 0.22 0.55 -0.75 4.58 4.62 2k0cA12 CYS 24 HB2 0.03 0.05 0.04 -0.04 2.97 3.05 2k0cA12 CYS 24 HB3 0.02 0.05 -0.39 -0.04 2.97 2.61 2k0cA12 GLU 25 H 0.05 0.30 -0.21 -0.55 8.60 8.19 2k0cA12 GLU 25 HA 0.08 -0.03 0.18 -0.75 4.29 3.76 2k0cA12 GLU 25 HB2 0.04 0.04 -0.10 -0.04 2.09 2.02 2k0cA12 GLU 25 HB3 0.03 0.10 -0.22 -0.04 1.99 1.86 2k0cA12 GLU 25 HG2 0.03 0.02 -0.22 -0.04 2.34 2.13 2k0cA12 GLU 25 HG3 0.04 -0.07 -0.08 -0.04 2.34 2.20 2k0cA12 THR 26 H 0.17 -0.25 0.12 -0.55 8.28 7.78 2k0cA12 THR 26 HA 0.09 0.17 0.46 -0.75 4.39 4.36 2k0cA12 THR 26 HB 0.44 -0.13 0.17 -0.04 4.32 4.76 2k0cA12 THR 26 HG23 0.14 0.05 -0.11 -0.04 1.22 1.26 2k0cA12 PRO 27 HA -0.02 0.11 0.40 -0.51 4.44 4.42 2k0cA12 PRO 27 HB2 -0.02 0.01 0.26 -0.04 2.28 2.48 2k0cA12 PRO 27 HB3 -0.00 0.04 0.14 -0.04 2.02 2.15 2k0cA12 PRO 27 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 2k0cA12 PRO 27 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2k0cA12 PRO 27 HD2 0.04 -0.00 0.15 -0.04 3.68 3.83 2k0cA12 PRO 27 HD3 0.03 0.30 0.29 -0.04 3.65 4.23 2k0cA12 LYS 28 H -0.13 0.47 -0.70 -0.55 8.42 7.50 2k0cA12 LYS 28 HA -0.18 0.19 0.87 -0.75 4.32 4.45 2k0cA12 LYS 28 HB2 -0.15 -0.15 -0.22 -0.04 1.87 1.31 2k0cA12 LYS 28 HB3 -0.65 -0.01 0.08 -0.04 1.79 1.17 2k0cA12 LYS 28 HG2 -0.19 -0.06 -0.04 -0.04 1.46 1.13 2k0cA12 LYS 28 HG3 -0.23 0.13 -0.01 -0.04 1.46 1.30 2k0cA12 LYS 28 HD2 -0.08 0.11 -0.15 -0.04 1.69 1.52 2k0cA12 LYS 28 HD3 -0.04 -0.09 -0.05 -0.04 1.68 1.45 2k0cA12 LYS 28 HE2 -0.05 -0.06 -0.00 -0.04 2.99 2.83 2k0cA12 LYS 28 HE3 -0.10 0.07 0.03 -0.04 2.99 2.95 2k0cA12 PRO 29 HA -0.20 0.02 0.46 -0.51 4.44 4.21 2k0cA12 PRO 29 HB2 -0.11 0.09 -0.00 -0.04 2.28 2.21 2k0cA12 PRO 29 HB3 -0.09 -0.03 0.09 -0.04 2.02 1.96 2k0cA12 PRO 29 HG2 -0.08 0.01 0.04 -0.04 2.03 1.96 2k0cA12 PRO 29 HG3 -0.08 0.00 -0.00 -0.04 2.03 1.90 2k0cA12 PRO 29 HD2 -0.14 0.09 0.15 -0.04 3.68 3.74 2k0cA12 PRO 29 HD3 -0.12 0.20 -0.20 -0.04 3.65 3.49 2k0cA12 GLY 30 H -0.18 0.03 0.23 -0.55 8.43 7.96 2k0cA12 GLY 30 HA2 -0.34 0.11 0.55 -0.51 4.01 3.81 2k0cA12 GLY 30 HA3 -0.15 0.11 0.38 -0.51 4.01 3.85 2k0cA12 THR 31 H -0.08 0.21 0.20 -0.55 8.28 8.06 2k0cA12 THR 31 HA -0.04 0.12 0.82 -0.75 4.39 4.53 2k0cA12 THR 31 HB -0.04 0.05 0.06 -0.04 4.32 4.36 2k0cA12 THR 31 HG23 -0.08 0.02 -0.24 -0.04 1.22 0.88 2k0cA12 GLY 32 H -0.02 0.13 0.12 -0.55 8.43 8.12 2k0cA12 GLY 32 HA2 0.01 0.05 0.49 -0.51 4.01 4.05 2k0cA12 GLY 32 HA3 -0.00 -0.00 0.34 -0.51 4.01 3.84 2k0cA12 VAL 33 H 0.01 0.06 0.16 -0.55 8.24 7.91 2k0cA12 VAL 33 HA 0.01 0.10 0.38 -0.75 4.13 3.86 2k0cA12 VAL 33 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 2k0cA12 VAL 33 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 2k0cA12 VAL 33 HG23 0.02 -0.00 0.09 -0.04 0.95 1.01 2k0cA12 LYS 34 H 0.00 -0.02 -0.10 -0.55 8.42 7.75 2k0cA12 LYS 34 HA 0.00 0.01 0.46 -0.75 4.32 4.04 2k0cA12 LYS 34 HB2 0.00 -0.04 0.07 -0.04 1.87 1.87 2k0cA12 LYS 34 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 2k0cA12 LYS 34 HG2 -0.00 0.06 -0.22 -0.04 1.46 1.26 2k0cA12 LYS 34 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2k0cA12 LYS 34 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2k0cA12 LYS 34 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2k0cA12 LYS 34 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2k0cA12 LYS 34 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2k0cA12 ARG 35 H -0.00 0.07 0.08 -0.55 8.46 8.05 2k0cA12 ARG 35 HA -0.01 0.02 0.19 -0.75 4.34 3.79 2k0cA12 ARG 35 HB2 -0.00 -0.06 -0.12 -0.04 1.90 1.68 2k0cA12 ARG 35 HB3 -0.01 0.18 -0.29 -0.04 1.80 1.64 2k0cA12 ARG 35 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 2k0cA12 ARG 35 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 2k0cA12 ARG 35 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2k0cA12 ARG 35 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17