============================================================================= 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 -1.395 -4.104 1.964 -99.200 -91.000 TRP6 5 1.020 0.686 -2.935 1.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k0cA17 ALA 1 H 0.01 0.00 0.05 -0.55 8.40 7.92 2k0cA17 ALA 1 HA 0.02 -0.10 0.19 -0.75 4.34 3.70 2k0cA17 ALA 1 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 2k0cA17 ILE 2 H 0.03 0.09 0.10 -0.55 8.25 7.93 2k0cA17 ILE 2 HA 0.02 0.09 0.42 -0.75 4.18 3.95 2k0cA17 ILE 2 HB 0.05 -0.04 0.16 -0.04 1.89 2.01 2k0cA17 ILE 2 HG12 0.22 0.01 -0.10 -0.04 1.49 1.58 2k0cA17 ILE 2 HG13 0.00 -0.04 0.05 -0.04 1.21 1.18 2k0cA17 ILE 2 HG23 0.10 0.06 0.08 -0.04 0.93 1.13 2k0cA17 ILE 2 HD13 0.14 0.06 0.07 -0.04 0.88 1.11 2k0cA17 GLY 3 H 0.07 -0.08 -0.12 -0.55 8.43 7.75 2k0cA17 GLY 3 HA2 0.06 -0.05 0.26 -0.51 4.01 3.77 2k0cA17 GLY 3 HA3 0.08 0.13 0.39 -0.51 4.01 4.09 2k0cA17 THR 4 H 0.10 0.14 0.15 -0.55 8.28 8.12 2k0cA17 THR 4 HA 0.08 0.18 0.87 -0.75 4.39 4.77 2k0cA17 THR 4 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 2k0cA17 THR 4 HG23 -0.07 0.00 -0.12 -0.04 1.22 0.99 2k0cA17 TRP 5 H -0.31 0.39 0.13 -0.55 7.97 7.63 2k0cA17 TRP 5 HA 0.00 0.13 0.86 -0.75 4.62 4.86 2k0cA17 TRP 5 HB2 0.00 -0.01 0.01 -0.04 3.23 3.18 2k0cA17 TRP 5 HB3 0.00 0.10 -0.21 -0.04 3.23 3.08 2k0cA17 TRP 5 HD1 0.00 0.06 -0.29 -0.04 7.22 6.94 2k0cA17 TRP 5 HE1 0.00 0.16 -0.29 -0.04 10.20 10.03 2k0cA17 TRP 5 HE3 0.00 0.08 -0.38 -0.04 7.59 7.24 2k0cA17 TRP 5 HZ2 0.00 -0.06 -0.42 -0.04 7.44 6.92 2k0cA17 TRP 5 HZ3 0.00 -0.09 -0.12 -0.04 7.13 6.87 2k0cA17 TRP 5 HH2 0.00 -0.23 -0.16 -0.04 7.19 6.75 2k0cA17 ASP 6 H 0.19 0.22 0.18 -0.55 8.40 8.43 2k0cA17 ASP 6 HA -0.31 -0.13 1.10 -0.75 4.63 4.54 2k0cA17 ASP 6 HB2 -0.06 0.05 -0.06 -0.04 2.71 2.60 2k0cA17 ASP 6 HB3 -0.08 0.03 -0.12 -0.04 2.70 2.49 2k0cA17 CYS 7 H -0.09 0.59 0.45 -0.55 8.50 8.91 2k0cA17 CYS 7 HA 0.21 0.10 0.77 -0.75 4.58 4.90 2k0cA17 CYS 7 HB2 0.17 -0.00 0.11 -0.04 2.97 3.20 2k0cA17 CYS 7 HB3 0.03 0.07 0.30 -0.04 2.97 3.33 2k0cA17 ASP 8 H 0.09 0.25 0.22 -0.55 8.40 8.41 2k0cA17 ASP 8 HA 0.03 0.15 0.71 -0.75 4.63 4.76 2k0cA17 ASP 8 HB2 0.03 0.05 0.10 -0.04 2.71 2.84 2k0cA17 ASP 8 HB3 0.04 0.05 0.01 -0.04 2.70 2.76 2k0cA17 THR 9 H 0.06 0.02 -0.05 -0.55 8.28 7.76 2k0cA17 THR 9 HA 0.03 0.13 0.42 -0.75 4.39 4.21 2k0cA17 THR 9 HB 0.05 -0.08 0.08 -0.04 4.32 4.34 2k0cA17 THR 9 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 2k0cA17 CYS 10 H 0.03 -0.02 -0.27 -0.55 8.50 7.69 2k0cA17 CYS 10 HA 0.01 0.28 0.76 -0.75 4.58 4.88 2k0cA17 CYS 10 HB2 0.01 0.06 0.06 -0.04 2.97 3.06 2k0cA17 CYS 10 HB3 0.02 0.01 -0.19 -0.04 2.97 2.77 2k0cA17 LEU 11 H 0.02 0.07 -0.38 -0.55 8.37 7.53 2k0cA17 LEU 11 HA 0.00 0.03 0.30 -0.75 4.35 3.93 2k0cA17 LEU 11 HB2 0.00 0.07 -0.68 -0.04 1.64 0.99 2k0cA17 LEU 11 HB3 -0.01 -0.02 0.27 -0.04 1.64 1.84 2k0cA17 LEU 11 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 2k0cA17 LEU 11 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 2k0cA17 LEU 11 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 2k0cA17 VAL 12 H -0.00 0.26 0.00 -0.55 8.24 7.95 2k0cA17 VAL 12 HA -0.04 0.20 0.92 -0.75 4.13 4.45 2k0cA17 VAL 12 HB -0.01 -0.13 0.01 -0.04 2.12 1.94 2k0cA17 VAL 12 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.77 2k0cA17 VAL 12 HG23 -0.01 0.06 -0.25 -0.04 0.95 0.71 2k0cA17 GLN 13 H -0.10 0.20 0.16 -0.55 8.47 8.19 2k0cA17 GLN 13 HA -0.21 -0.07 0.89 -0.75 4.36 4.22 2k0cA17 GLN 13 HB2 -0.12 0.00 0.10 -0.04 2.15 2.10 2k0cA17 GLN 13 HB3 -0.17 0.08 -0.03 -0.04 2.02 1.86 2k0cA17 GLN 13 HG2 -0.08 0.00 -0.11 -0.04 2.40 2.17 2k0cA17 GLN 13 HG3 -0.07 -0.03 -0.19 -0.04 2.39 2.06 2k0cA17 GLN 13 HE21 -0.05 -0.00 -0.08 -0.04 6.97 6.80 2k0cA17 GLN 13 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 2k0cA17 ASN 14 H -0.69 0.44 0.41 -0.55 8.53 8.14 2k0cA17 ASN 14 HA -0.41 0.07 0.95 -0.75 4.76 4.62 2k0cA17 ASN 14 HB2 -3.13 0.13 0.03 -0.04 2.88 -0.13 2k0cA17 ASN 14 HB3 -0.77 0.00 -0.07 -0.04 2.79 1.91 2k0cA17 ASN 14 HD21 0.18 0.03 -0.24 -0.04 7.03 6.96 2k0cA17 ASN 14 HD22 0.06 -0.15 -0.07 -0.04 7.74 7.54 2k0cA17 LYS 15 H -0.23 0.05 0.14 -0.55 8.42 7.82 2k0cA17 LYS 15 HA -0.18 0.14 0.54 -0.75 4.32 4.06 2k0cA17 LYS 15 HB2 -0.09 -0.04 0.16 -0.04 1.87 1.86 2k0cA17 LYS 15 HB3 -0.05 -0.06 0.11 -0.04 1.79 1.75 2k0cA17 LYS 15 HG2 -0.07 0.05 0.06 -0.04 1.46 1.46 2k0cA17 LYS 15 HG3 -0.12 -0.00 -0.05 -0.04 1.46 1.24 2k0cA17 LYS 15 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.60 2k0cA17 LYS 15 HD3 -0.04 0.03 0.02 -0.04 1.68 1.64 2k0cA17 LYS 15 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 2k0cA17 LYS 15 HE3 -0.09 -0.01 -0.00 -0.04 2.99 2.85 2k0cA17 PRO 16 HA 0.20 0.28 0.37 -0.51 4.44 4.78 2k0cA17 PRO 16 HB2 0.05 -0.06 0.02 -0.04 2.28 2.25 2k0cA17 PRO 16 HB3 0.08 0.01 0.11 -0.04 2.02 2.19 2k0cA17 PRO 16 HG2 0.02 -0.03 0.02 -0.04 2.03 2.00 2k0cA17 PRO 16 HG3 0.05 0.14 -0.24 -0.04 2.03 1.94 2k0cA17 PRO 16 HD2 -0.02 0.03 0.20 -0.04 3.68 3.86 2k0cA17 PRO 16 HD3 -0.04 0.10 0.23 -0.04 3.65 3.90 2k0cA17 GLU 17 H 0.02 -0.04 -0.32 -0.55 8.60 7.72 2k0cA17 GLU 17 HA 0.05 0.06 0.41 -0.75 4.29 4.06 2k0cA17 GLU 17 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 2k0cA17 GLU 17 HB3 0.01 -0.10 0.03 -0.04 1.99 1.89 2k0cA17 GLU 17 HG2 0.03 0.01 -0.20 -0.04 2.34 2.14 2k0cA17 GLU 17 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 2k0cA17 ALA 18 H 0.03 -0.06 -0.31 -0.55 8.40 7.52 2k0cA17 ALA 18 HA 0.08 -0.04 0.26 -0.75 4.34 3.89 2k0cA17 ALA 18 HB3 0.04 -0.04 -0.01 -0.04 1.41 1.36 2k0cA17 VAL 19 H 0.23 -0.11 0.02 -0.55 8.24 7.83 2k0cA17 VAL 19 HA 0.20 0.19 0.53 -0.75 4.13 4.30 2k0cA17 VAL 19 HB 0.09 -0.13 -0.02 -0.04 2.12 2.02 2k0cA17 VAL 19 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.86 2k0cA17 VAL 19 HG23 0.08 0.06 -0.10 -0.04 0.95 0.95 2k0cA17 LYS 20 H 0.15 0.05 0.09 -0.55 8.42 8.16 2k0cA17 LYS 20 HA 0.14 0.39 0.87 -0.75 4.32 4.97 2k0cA17 LYS 20 HB2 0.06 -0.06 0.07 -0.04 1.87 1.91 2k0cA17 LYS 20 HB3 0.06 -0.04 -0.04 -0.04 1.79 1.73 2k0cA17 LYS 20 HG2 0.01 0.35 -0.15 -0.04 1.46 1.62 2k0cA17 LYS 20 HG3 0.04 -0.14 -0.56 -0.04 1.46 0.75 2k0cA17 LYS 20 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 2k0cA17 LYS 20 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 2k0cA17 LYS 20 HE2 -0.01 0.07 -0.08 -0.04 2.99 2.93 2k0cA17 LYS 20 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 2k0cA17 CYS 21 H 0.31 0.14 0.12 -0.55 8.50 8.53 2k0cA17 CYS 21 HA 0.10 0.01 0.29 -0.75 4.58 4.23 2k0cA17 CYS 21 HB2 0.26 0.06 0.12 -0.04 2.97 3.37 2k0cA17 CYS 21 HB3 0.12 0.29 -0.17 -0.04 2.97 3.17 2k0cA17 VAL 22 H 0.03 0.10 0.15 -0.55 8.24 7.98 2k0cA17 VAL 22 HA 0.03 0.14 0.40 -0.75 4.13 3.95 2k0cA17 VAL 22 HB 0.01 -0.09 0.16 -0.04 2.12 2.16 2k0cA17 VAL 22 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 2k0cA17 VAL 22 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 2k0cA17 ALA 23 H 0.02 0.01 -0.12 -0.55 8.40 7.77 2k0cA17 ALA 23 HA 0.01 0.10 0.37 -0.75 4.34 4.06 2k0cA17 ALA 23 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 2k0cA17 CYS 24 H 0.04 -0.08 -0.65 -0.55 8.50 7.26 2k0cA17 CYS 24 HA 0.03 0.17 0.51 -0.75 4.58 4.53 2k0cA17 CYS 24 HB2 0.03 0.04 -0.02 -0.04 2.97 2.99 2k0cA17 CYS 24 HB3 0.03 0.11 -0.35 -0.04 2.97 2.72 2k0cA17 GLU 25 H 0.04 0.17 -0.09 -0.55 8.60 8.17 2k0cA17 GLU 25 HA 0.08 -0.05 -0.03 -0.75 4.29 3.53 2k0cA17 GLU 25 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 2k0cA17 GLU 25 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 2k0cA17 GLU 25 HG2 0.04 0.03 -0.06 -0.04 2.34 2.31 2k0cA17 GLU 25 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 2k0cA17 THR 26 H 0.14 -0.25 0.36 -0.55 8.28 7.98 2k0cA17 THR 26 HA 0.03 0.12 0.52 -0.75 4.39 4.30 2k0cA17 THR 26 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 2k0cA17 THR 26 HG23 0.16 0.02 0.13 -0.04 1.22 1.49 2k0cA17 PRO 27 HA -0.07 0.12 0.41 -0.51 4.44 4.40 2k0cA17 PRO 27 HB2 -0.08 0.03 -0.04 -0.04 2.28 2.16 2k0cA17 PRO 27 HB3 -0.04 0.03 0.10 -0.04 2.02 2.06 2k0cA17 PRO 27 HG2 -0.07 0.01 0.01 -0.04 2.03 1.94 2k0cA17 PRO 27 HG3 -0.03 0.03 0.07 -0.04 2.03 2.05 2k0cA17 PRO 27 HD2 -0.04 0.01 0.26 -0.04 3.68 3.87 2k0cA17 PRO 27 HD3 -0.02 0.20 0.24 -0.04 3.65 4.03 2k0cA17 LYS 28 H -0.25 -0.10 -0.43 -0.55 8.42 7.08 2k0cA17 LYS 28 HA -0.81 -0.05 0.26 -0.75 4.32 2.97 2k0cA17 LYS 28 HB2 -0.38 0.14 -0.41 -0.04 1.87 1.17 2k0cA17 LYS 28 HB3 -0.30 0.07 0.35 -0.04 1.79 1.87 2k0cA17 LYS 28 HG2 -1.26 -0.04 -0.03 -0.04 1.46 0.09 2k0cA17 LYS 28 HG3 -0.75 0.03 -0.03 -0.04 1.46 0.66 2k0cA17 LYS 28 HD2 -0.24 -0.01 0.01 -0.04 1.69 1.40 2k0cA17 LYS 28 HD3 -0.28 -0.02 0.07 -0.04 1.68 1.41 2k0cA17 LYS 28 HE2 -0.69 -0.01 -0.10 -0.04 2.99 2.15 2k0cA17 LYS 28 HE3 -0.21 -0.01 -0.02 -0.04 2.99 2.71 2k0cA17 PRO 29 HA -0.11 0.05 0.37 -0.51 4.44 4.24 2k0cA17 PRO 29 HB2 -0.07 0.12 -0.01 -0.04 2.28 2.29 2k0cA17 PRO 29 HB3 -0.06 -0.01 0.09 -0.04 2.02 1.99 2k0cA17 PRO 29 HG2 -0.05 0.01 0.07 -0.04 2.03 2.01 2k0cA17 PRO 29 HG3 -0.07 0.02 0.04 -0.04 2.03 1.97 2k0cA17 PRO 29 HD2 -0.21 0.11 0.15 -0.04 3.68 3.68 2k0cA17 PRO 29 HD3 -0.20 -0.12 0.14 -0.04 3.65 3.43 2k0cA17 GLY 30 H -0.07 0.02 0.13 -0.55 8.43 7.96 2k0cA17 GLY 30 HA2 -0.08 0.20 0.55 -0.51 4.01 4.17 2k0cA17 GLY 30 HA3 -0.05 -0.01 0.32 -0.51 4.01 3.76 2k0cA17 THR 31 H -0.02 0.17 0.12 -0.55 8.28 8.00 2k0cA17 THR 31 HA -0.01 0.14 0.92 -0.75 4.39 4.68 2k0cA17 THR 31 HB 0.00 -0.02 0.15 -0.04 4.32 4.41 2k0cA17 THR 31 HG23 0.01 0.04 -0.04 -0.04 1.22 1.19 2k0cA17 GLY 32 H -0.01 0.12 0.10 -0.55 8.43 8.10 2k0cA17 GLY 32 HA2 -0.01 0.16 0.69 -0.51 4.01 4.35 2k0cA17 GLY 32 HA3 -0.01 0.00 0.27 -0.51 4.01 3.77 2k0cA17 VAL 33 H -0.00 0.16 0.12 -0.55 8.24 7.98 2k0cA17 VAL 33 HA 0.00 0.16 0.90 -0.75 4.13 4.44 2k0cA17 VAL 33 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 2k0cA17 VAL 33 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 2k0cA17 VAL 33 HG23 0.00 0.04 -0.15 -0.04 0.95 0.80 2k0cA17 LYS 34 H 0.00 0.14 0.10 -0.55 8.42 8.11 2k0cA17 LYS 34 HA 0.00 -0.02 0.39 -0.75 4.32 3.94 2k0cA17 LYS 34 HB2 0.00 0.00 0.12 -0.04 1.87 1.96 2k0cA17 LYS 34 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 2k0cA17 LYS 34 HG2 0.00 0.06 -0.16 -0.04 1.46 1.31 2k0cA17 LYS 34 HG3 0.00 -0.03 0.04 -0.04 1.46 1.42 2k0cA17 LYS 34 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2k0cA17 LYS 34 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2k0cA17 LYS 34 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2k0cA17 LYS 34 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2k0cA17 ARG 35 H 0.00 0.06 0.12 -0.55 8.46 8.09 2k0cA17 ARG 35 HA 0.00 0.24 0.68 -0.75 4.34 4.50 2k0cA17 ARG 35 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.96 2k0cA17 ARG 35 HB3 -0.00 0.00 0.07 -0.04 1.80 1.83 2k0cA17 ARG 35 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.56 2k0cA17 ARG 35 HG3 -0.00 0.21 -0.27 -0.04 1.67 1.57 2k0cA17 ARG 35 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2k0cA17 ARG 35 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16