============================================================================= 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. TRP 7 1.040 -11.078 -8.329 -2.790 -99.200 -91.000 TRP6 7 1.020 -13.267 -7.776 -3.430 -99.200 -91.000 TYR 25 0.840 0.849 4.330 -5.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh4A6 CYS 1 H -0.11 0.00 0.31 -0.55 8.50 8.14 1bh4A6 CYS 1 HA -0.03 0.13 0.18 -0.75 4.58 4.11 1bh4A6 CYS 1 HB2 0.12 0.06 0.28 -0.04 2.97 3.39 1bh4A6 CYS 1 HB3 0.07 -0.04 -0.06 -0.04 2.97 2.89 1bh4A6 GLY 2 H 0.23 0.13 0.02 -0.55 8.43 8.26 1bh4A6 GLY 2 HA2 0.06 0.18 0.71 -0.51 4.01 4.46 1bh4A6 GLY 2 HA3 0.08 -0.05 0.39 -0.51 4.01 3.92 1bh4A6 GLU 3 H 0.11 0.24 0.23 -0.55 8.60 8.64 1bh4A6 GLU 3 HA 0.10 0.04 0.33 -0.75 4.29 4.01 1bh4A6 GLU 3 HB2 0.08 0.09 -0.42 -0.04 2.09 1.79 1bh4A6 GLU 3 HB3 0.04 0.04 0.07 -0.04 1.99 2.09 1bh4A6 GLU 3 HG2 0.04 -0.11 0.19 -0.04 2.34 2.42 1bh4A6 GLU 3 HG3 0.16 0.07 0.24 -0.04 2.34 2.77 1bh4A6 SER 4 H -0.01 0.16 0.19 -0.55 8.46 8.26 1bh4A6 SER 4 HA -0.04 0.25 0.31 -0.75 4.49 4.25 1bh4A6 SER 4 HB2 0.03 -0.17 0.05 -0.04 3.95 3.82 1bh4A6 SER 4 HB3 -0.01 0.15 0.23 -0.04 3.93 4.27 1bh4A6 CYS 5 H 0.00 0.18 -0.11 -0.55 8.50 8.02 1bh4A6 CYS 5 HA 0.06 0.42 0.69 -0.75 4.58 4.99 1bh4A6 CYS 5 HB2 0.02 0.02 0.08 -0.04 2.97 3.04 1bh4A6 CYS 5 HB3 0.02 0.01 0.03 -0.04 2.97 2.99 1bh4A6 VAL 6 H 0.07 0.07 -0.09 -0.55 8.24 7.74 1bh4A6 VAL 6 HA 0.03 0.13 0.44 -0.75 4.13 3.97 1bh4A6 VAL 6 HB 0.14 -0.05 0.08 -0.04 2.12 2.25 1bh4A6 VAL 6 HG13 0.05 0.02 -0.07 -0.04 0.97 0.94 1bh4A6 VAL 6 HG23 0.03 -0.01 0.05 -0.04 0.95 0.99 1bh4A6 TRP 7 H 0.27 -0.01 -0.08 -0.55 7.97 7.60 1bh4A6 TRP 7 HA -0.00 0.11 0.44 -0.75 4.62 4.41 1bh4A6 TRP 7 HB2 -0.00 -0.05 0.07 -0.04 3.23 3.21 1bh4A6 TRP 7 HB3 -0.00 0.01 0.02 -0.04 3.23 3.21 1bh4A6 TRP 7 HD1 -0.00 0.02 -0.20 -0.04 7.22 7.00 1bh4A6 TRP 7 HE1 -0.00 -0.00 -0.03 -0.04 10.20 10.13 1bh4A6 TRP 7 HE3 -0.00 -0.05 -0.03 -0.04 7.59 7.47 1bh4A6 TRP 7 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.39 1bh4A6 TRP 7 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.07 1bh4A6 TRP 7 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.14 1bh4A6 ILE 8 H 0.21 0.03 -0.20 -0.55 8.25 7.74 1bh4A6 ILE 8 HA 0.05 0.22 0.64 -0.75 4.18 4.34 1bh4A6 ILE 8 HB 0.09 0.10 -0.09 -0.04 1.89 1.96 1bh4A6 ILE 8 HG12 0.35 -0.05 -0.18 -0.04 1.49 1.57 1bh4A6 ILE 8 HG13 0.16 -0.04 0.03 -0.04 1.21 1.31 1bh4A6 ILE 8 HG23 0.17 0.01 -0.10 -0.04 0.93 0.96 1bh4A6 ILE 8 HD13 0.09 0.01 -0.06 -0.04 0.88 0.87 1bh4A6 PRO 9 HA 0.03 0.00 0.55 -0.51 4.44 4.51 1bh4A6 PRO 9 HB2 0.01 0.12 -0.01 -0.04 2.28 2.35 1bh4A6 PRO 9 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1bh4A6 PRO 9 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1bh4A6 PRO 9 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1bh4A6 PRO 9 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 1bh4A6 PRO 9 HD3 0.00 0.22 0.06 -0.04 3.65 3.89 1bh4A6 CYS 10 H 0.02 0.06 0.11 -0.55 8.50 8.15 1bh4A6 CYS 10 HA 0.03 0.07 0.42 -0.75 4.58 4.34 1bh4A6 CYS 10 HB2 0.03 -0.18 -0.22 -0.04 2.97 2.55 1bh4A6 CYS 10 HB3 0.04 0.05 0.04 -0.04 2.97 3.06 1bh4A6 ILE 11 H 0.03 0.02 0.17 -0.55 8.25 7.91 1bh4A6 ILE 11 HA 0.02 0.27 0.79 -0.75 4.18 4.50 1bh4A6 ILE 11 HB 0.02 -0.12 0.16 -0.04 1.89 1.91 1bh4A6 ILE 11 HG12 0.03 0.00 -0.03 -0.04 1.49 1.45 1bh4A6 ILE 11 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 1bh4A6 ILE 11 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 1bh4A6 ILE 11 HD13 0.02 0.05 -0.23 -0.04 0.88 0.67 1bh4A6 SER 12 H 0.02 0.08 0.18 -0.55 8.46 8.20 1bh4A6 SER 12 HA 0.01 0.16 0.46 -0.75 4.49 4.37 1bh4A6 SER 12 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1bh4A6 SER 12 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 1bh4A6 ALA 13 H 0.02 -0.03 -0.14 -0.55 8.40 7.70 1bh4A6 ALA 13 HA 0.02 0.11 0.39 -0.75 4.34 4.11 1bh4A6 ALA 13 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 1bh4A6 ALA 14 H 0.02 -0.06 -0.98 -0.55 8.40 6.83 1bh4A6 ALA 14 HA 0.02 -0.04 0.11 -0.75 4.34 3.68 1bh4A6 ALA 14 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1bh4A6 LEU 15 H 0.01 0.08 -0.44 -0.55 8.37 7.48 1bh4A6 LEU 15 HA 0.01 0.05 0.38 -0.75 4.35 4.04 1bh4A6 LEU 15 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 1bh4A6 LEU 15 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 1bh4A6 LEU 15 HG 0.01 0.02 0.03 -0.04 1.64 1.66 1bh4A6 LEU 15 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 1bh4A6 LEU 15 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 1bh4A6 GLY 16 H 0.01 0.02 0.01 -0.55 8.43 7.93 1bh4A6 GLY 16 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1bh4A6 GLY 16 HA3 0.01 -0.08 0.33 -0.51 4.01 3.76 1bh4A6 CYS 17 H 0.02 -0.05 -0.08 -0.55 8.50 7.85 1bh4A6 CYS 17 HA 0.04 -0.05 0.33 -0.75 4.58 4.15 1bh4A6 CYS 17 HB2 0.05 -0.02 -0.30 -0.04 2.97 2.66 1bh4A6 CYS 17 HB3 0.07 -0.12 -0.43 -0.04 2.97 2.45 1bh4A6 SER 18 H 0.05 0.50 0.13 -0.55 8.46 8.60 1bh4A6 SER 18 HA 0.02 0.17 0.60 -0.75 4.49 4.53 1bh4A6 SER 18 HB2 0.02 -0.11 0.05 -0.04 3.95 3.88 1bh4A6 SER 18 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.85 1bh4A6 CYS 19 H 0.01 0.22 0.05 -0.55 8.50 8.23 1bh4A6 CYS 19 HA -0.01 0.15 0.48 -0.75 4.58 4.44 1bh4A6 CYS 19 HB2 0.01 -0.07 0.04 -0.04 2.97 2.91 1bh4A6 CYS 19 HB3 0.00 0.06 0.19 -0.04 2.97 3.18 1bh4A6 LYS 20 H -0.02 0.56 0.42 -0.55 8.42 8.82 1bh4A6 LYS 20 HA -0.01 0.11 0.79 -0.75 4.32 4.44 1bh4A6 LYS 20 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.91 1bh4A6 LYS 20 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 1bh4A6 LYS 20 HG2 0.00 0.03 -0.20 -0.04 1.46 1.25 1bh4A6 LYS 20 HG3 0.01 0.12 -0.16 -0.04 1.46 1.40 1bh4A6 LYS 20 HD2 0.02 0.04 -0.01 -0.04 1.69 1.69 1bh4A6 LYS 20 HD3 0.02 -0.07 0.00 -0.04 1.68 1.59 1bh4A6 LYS 20 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1bh4A6 LYS 20 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1bh4A6 ASN 21 H -0.02 0.17 0.13 -0.55 8.53 8.26 1bh4A6 ASN 21 HA -0.03 0.04 0.32 -0.75 4.76 4.34 1bh4A6 ASN 21 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1bh4A6 ASN 21 HB3 -0.02 0.00 0.03 -0.04 2.79 2.76 1bh4A6 ASN 21 HD21 -0.02 -0.09 -0.35 -0.04 7.03 6.53 1bh4A6 ASN 21 HD22 -0.03 -0.02 -0.19 -0.04 7.74 7.46 1bh4A6 LYS 22 H -0.03 0.10 -0.29 -0.55 8.42 7.64 1bh4A6 LYS 22 HA -0.03 0.01 0.10 -0.75 4.32 3.65 1bh4A6 LYS 22 HB2 -0.01 -0.10 0.14 -0.04 1.87 1.85 1bh4A6 LYS 22 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.74 1bh4A6 LYS 22 HG2 -0.03 -0.06 -0.50 -0.04 1.46 0.82 1bh4A6 LYS 22 HG3 -0.05 0.19 -0.03 -0.04 1.46 1.53 1bh4A6 LYS 22 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1bh4A6 LYS 22 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 1bh4A6 LYS 22 HE2 -0.02 0.04 0.04 -0.04 2.99 3.02 1bh4A6 LYS 22 HE3 -0.00 -0.12 0.10 -0.04 2.99 2.93 1bh4A6 VAL 23 H -0.10 0.40 -0.48 -0.55 8.24 7.51 1bh4A6 VAL 23 HA -0.18 -0.07 0.25 -0.75 4.13 3.38 1bh4A6 VAL 23 HB -0.33 0.22 -0.06 -0.04 2.12 1.91 1bh4A6 VAL 23 HG13 -1.40 -0.06 -0.25 -0.04 0.97 -0.78 1bh4A6 VAL 23 HG23 -0.21 0.02 -0.09 -0.04 0.95 0.63 1bh4A6 CYS 24 H -0.08 0.33 -0.26 -0.55 8.50 7.94 1bh4A6 CYS 24 HA 0.02 0.20 0.50 -0.75 4.58 4.54 1bh4A6 CYS 24 HB2 0.06 -0.07 0.27 -0.04 2.97 3.20 1bh4A6 CYS 24 HB3 0.07 -0.04 0.03 -0.04 2.97 2.99 1bh4A6 TYR 25 H 0.06 0.47 0.05 -0.55 8.29 8.32 1bh4A6 TYR 25 HA 0.01 0.05 0.81 -0.75 4.56 4.67 1bh4A6 TYR 25 HB2 0.01 0.02 -0.10 -0.04 3.06 2.95 1bh4A6 TYR 25 HB3 0.00 -0.03 -0.25 -0.04 2.98 2.66 1bh4A6 TYR 25 HD2 0.01 0.01 -0.55 -0.04 7.15 6.57 1bh4A6 TYR 25 HE2 0.01 0.08 -0.27 -0.04 6.85 6.63 1bh4A6 ARG 26 H 0.08 0.54 0.14 -0.55 8.46 8.66 1bh4A6 ARG 26 HA 0.05 0.18 0.91 -0.75 4.34 4.74 1bh4A6 ARG 26 HB2 0.03 -0.06 -0.04 -0.04 1.90 1.79 1bh4A6 ARG 26 HB3 0.01 0.02 0.17 -0.04 1.80 1.96 1bh4A6 ARG 26 HG2 0.02 0.10 -0.03 -0.04 1.67 1.72 1bh4A6 ARG 26 HG3 0.02 -0.03 -0.54 -0.04 1.67 1.08 1bh4A6 ARG 26 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 1bh4A6 ARG 26 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 1bh4A6 ASN 27 H 0.06 0.24 -0.00 -0.55 8.53 8.28 1bh4A6 ASN 27 HA 0.04 0.04 0.30 -0.75 4.76 4.39 1bh4A6 ASN 27 HB2 0.02 0.18 0.17 -0.04 2.88 3.21 1bh4A6 ASN 27 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 1bh4A6 ASN 27 HD21 0.02 0.05 -0.01 -0.04 7.03 7.03 1bh4A6 ASN 27 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1bh4A6 GLY 28 H 0.11 0.05 -0.18 -0.55 8.43 7.87 1bh4A6 GLY 28 HA2 0.19 -0.00 0.19 -0.51 4.01 3.88 1bh4A6 GLY 28 HA3 0.07 0.14 0.40 -0.51 4.01 4.11 1bh4A6 ILE 29 H 0.02 0.15 -0.80 -0.55 8.25 7.06 1bh4A6 ILE 29 HA -0.14 0.21 0.63 -0.75 4.18 4.13 1bh4A6 ILE 29 HB -0.03 0.13 0.02 -0.04 1.89 1.97 1bh4A6 ILE 29 HG12 -0.07 0.02 0.04 -0.04 1.49 1.43 1bh4A6 ILE 29 HG13 -0.04 -0.01 0.00 -0.04 1.21 1.12 1bh4A6 ILE 29 HG23 -0.04 -0.09 0.05 -0.04 0.93 0.82 1bh4A6 ILE 29 HD13 -0.09 0.00 -0.12 -0.04 0.88 0.63 1bh4A6 PRO 30 HA -1.80 -0.07 0.10 -0.51 4.44 2.17 1bh4A6 PRO 30 HB2 -0.23 0.07 0.00 -0.04 2.28 2.08 1bh4A6 PRO 30 HB3 -0.50 0.02 -0.01 -0.04 2.02 1.49 1bh4A6 PRO 30 HG2 -0.17 0.03 0.05 -0.04 2.03 1.90 1bh4A6 PRO 30 HG3 -0.21 0.05 0.04 -0.04 2.03 1.86 1bh4A6 PRO 30 HD2 -0.18 0.09 0.16 -0.04 3.68 3.70 1bh4A6 PRO 30 HD3 -0.26 0.28 0.23 -0.04 3.65 3.86