============================================================================= 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 -11.745 -7.848 -0.422 -99.200 -91.000 TRP6 7 1.020 -13.930 -7.115 0.021 -99.200 -91.000 TYR 25 0.840 0.804 3.766 -6.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh4A2 CYS 1 H -0.03 0.00 0.21 -0.55 8.50 8.14 1bh4A2 CYS 1 HA -0.01 0.13 0.17 -0.75 4.58 4.12 1bh4A2 CYS 1 HB2 0.14 0.15 0.29 -0.04 2.97 3.52 1bh4A2 CYS 1 HB3 0.07 -0.10 -0.00 -0.04 2.97 2.90 1bh4A2 GLY 2 H 0.27 0.05 -0.01 -0.55 8.43 8.19 1bh4A2 GLY 2 HA2 0.08 0.21 0.70 -0.51 4.01 4.49 1bh4A2 GLY 2 HA3 0.09 -0.07 0.42 -0.51 4.01 3.94 1bh4A2 GLU 3 H 0.11 0.24 0.25 -0.55 8.60 8.65 1bh4A2 GLU 3 HA 0.06 0.04 0.38 -0.75 4.29 4.02 1bh4A2 GLU 3 HB2 0.09 0.21 -0.20 -0.04 2.09 2.15 1bh4A2 GLU 3 HB3 0.04 0.09 0.03 -0.04 1.99 2.10 1bh4A2 GLU 3 HG2 0.02 -0.06 0.25 -0.04 2.34 2.51 1bh4A2 GLU 3 HG3 0.10 0.11 0.19 -0.04 2.34 2.70 1bh4A2 SER 4 H -0.03 0.18 0.20 -0.55 8.46 8.27 1bh4A2 SER 4 HA -0.06 0.04 0.02 -0.75 4.49 3.73 1bh4A2 SER 4 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 1bh4A2 SER 4 HB3 0.00 -0.10 0.11 -0.04 3.93 3.90 1bh4A2 CYS 5 H -0.01 0.07 -0.13 -0.55 8.50 7.89 1bh4A2 CYS 5 HA 0.04 0.27 0.59 -0.75 4.58 4.73 1bh4A2 CYS 5 HB2 0.01 0.04 0.16 -0.04 2.97 3.14 1bh4A2 CYS 5 HB3 0.01 -0.00 -0.03 -0.04 2.97 2.92 1bh4A2 VAL 6 H 0.05 0.03 -0.06 -0.55 8.24 7.72 1bh4A2 VAL 6 HA 0.03 0.10 0.42 -0.75 4.13 3.92 1bh4A2 VAL 6 HB 0.12 -0.07 0.14 -0.04 2.12 2.27 1bh4A2 VAL 6 HG13 0.10 0.03 -0.08 -0.04 0.97 0.98 1bh4A2 VAL 6 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 1bh4A2 TRP 7 H 0.26 -0.01 -0.01 -0.55 7.97 7.66 1bh4A2 TRP 7 HA -0.01 0.08 0.40 -0.75 4.62 4.34 1bh4A2 TRP 7 HB2 -0.01 -0.04 0.08 -0.04 3.23 3.22 1bh4A2 TRP 7 HB3 -0.01 -0.02 0.03 -0.04 3.23 3.19 1bh4A2 TRP 7 HD1 -0.00 0.01 -0.16 -0.04 7.22 7.02 1bh4A2 TRP 7 HE1 -0.00 0.00 -0.04 -0.04 10.20 10.12 1bh4A2 TRP 7 HE3 -0.01 -0.05 -0.02 -0.04 7.59 7.48 1bh4A2 TRP 7 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.39 1bh4A2 TRP 7 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 1bh4A2 TRP 7 HH2 -0.00 -0.00 -0.00 -0.04 7.19 7.14 1bh4A2 ILE 8 H 0.18 -0.02 -0.21 -0.55 8.25 7.65 1bh4A2 ILE 8 HA -0.06 0.22 0.72 -0.75 4.18 4.31 1bh4A2 ILE 8 HB 0.06 0.19 -0.02 -0.04 1.89 2.08 1bh4A2 ILE 8 HG12 0.18 0.02 -0.09 -0.04 1.49 1.56 1bh4A2 ILE 8 HG13 0.35 -0.16 -0.13 -0.04 1.21 1.22 1bh4A2 ILE 8 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.84 1bh4A2 ILE 8 HD13 0.10 0.02 -0.17 -0.04 0.88 0.79 1bh4A2 PRO 9 HA 0.00 0.04 0.58 -0.51 4.44 4.56 1bh4A2 PRO 9 HB2 0.00 0.15 -0.02 -0.04 2.28 2.37 1bh4A2 PRO 9 HB3 -0.01 0.00 0.10 -0.04 2.02 2.08 1bh4A2 PRO 9 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 1bh4A2 PRO 9 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1bh4A2 PRO 9 HD2 -0.01 0.07 0.19 -0.04 3.68 3.90 1bh4A2 PRO 9 HD3 -0.04 0.17 0.13 -0.04 3.65 3.87 1bh4A2 CYS 10 H 0.01 0.03 0.10 -0.55 8.50 8.10 1bh4A2 CYS 10 HA 0.03 0.11 0.38 -0.75 4.58 4.35 1bh4A2 CYS 10 HB2 0.03 -0.11 -0.18 -0.04 2.97 2.67 1bh4A2 CYS 10 HB3 0.03 0.02 0.09 -0.04 2.97 3.07 1bh4A2 ILE 11 H 0.03 0.03 0.13 -0.55 8.25 7.89 1bh4A2 ILE 11 HA 0.02 0.21 0.61 -0.75 4.18 4.27 1bh4A2 ILE 11 HB 0.02 -0.07 0.09 -0.04 1.89 1.89 1bh4A2 ILE 11 HG12 0.03 -0.06 0.05 -0.04 1.49 1.47 1bh4A2 ILE 11 HG13 0.02 0.01 0.02 -0.04 1.21 1.22 1bh4A2 ILE 11 HG23 0.02 0.01 -0.00 -0.04 0.93 0.91 1bh4A2 ILE 11 HD13 0.03 0.04 -0.13 -0.04 0.88 0.78 1bh4A2 SER 12 H 0.03 -0.08 -0.00 -0.55 8.46 7.86 1bh4A2 SER 12 HA 0.02 0.19 0.54 -0.75 4.49 4.49 1bh4A2 SER 12 HB2 0.03 0.12 0.11 -0.04 3.95 4.16 1bh4A2 SER 12 HB3 0.04 -0.06 0.13 -0.04 3.93 4.00 1bh4A2 ALA 13 H 0.03 0.12 0.04 -0.55 8.40 8.04 1bh4A2 ALA 13 HA 0.03 -0.07 0.25 -0.75 4.34 3.79 1bh4A2 ALA 13 HB3 0.02 0.08 -0.16 -0.04 1.41 1.31 1bh4A2 ALA 14 H 0.02 0.00 -1.03 -0.55 8.40 6.84 1bh4A2 ALA 14 HA 0.01 0.18 0.44 -0.75 4.34 4.22 1bh4A2 ALA 14 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1bh4A2 LEU 15 H 0.01 -0.05 -0.15 -0.55 8.37 7.63 1bh4A2 LEU 15 HA 0.01 0.12 0.35 -0.75 4.35 4.07 1bh4A2 LEU 15 HB2 0.01 -0.18 0.03 -0.04 1.64 1.47 1bh4A2 LEU 15 HB3 0.01 0.08 -0.03 -0.04 1.64 1.65 1bh4A2 LEU 15 HG 0.01 0.07 0.02 -0.04 1.64 1.70 1bh4A2 LEU 15 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 1bh4A2 LEU 15 HD23 0.00 0.02 0.01 -0.04 0.89 0.87 1bh4A2 GLY 16 H 0.02 -0.19 -0.46 -0.55 8.43 7.25 1bh4A2 GLY 16 HA2 0.01 0.13 0.16 -0.51 4.01 3.80 1bh4A2 GLY 16 HA3 0.01 0.12 0.56 -0.51 4.01 4.20 1bh4A2 CYS 17 H 0.02 -0.33 -0.06 -0.55 8.50 7.58 1bh4A2 CYS 17 HA 0.04 0.02 0.25 -0.75 4.58 4.14 1bh4A2 CYS 17 HB2 0.05 0.01 -0.25 -0.04 2.97 2.74 1bh4A2 CYS 17 HB3 0.08 -0.06 -0.37 -0.04 2.97 2.58 1bh4A2 SER 18 H 0.04 0.45 0.18 -0.55 8.46 8.59 1bh4A2 SER 18 HA 0.02 0.11 0.79 -0.75 4.49 4.65 1bh4A2 SER 18 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 1bh4A2 SER 18 HB3 0.01 0.02 -0.02 -0.04 3.93 3.91 1bh4A2 CYS 19 H 0.01 0.16 0.11 -0.55 8.50 8.22 1bh4A2 CYS 19 HA -0.02 0.09 0.64 -0.75 4.58 4.54 1bh4A2 CYS 19 HB2 -0.00 -0.05 0.09 -0.04 2.97 2.96 1bh4A2 CYS 19 HB3 -0.01 0.05 0.15 -0.04 2.97 3.12 1bh4A2 LYS 20 H -0.05 0.64 0.42 -0.55 8.42 8.88 1bh4A2 LYS 20 HA -0.02 0.04 0.58 -0.75 4.32 4.17 1bh4A2 LYS 20 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.80 1bh4A2 LYS 20 HB3 -0.00 0.12 -0.09 -0.04 1.79 1.77 1bh4A2 LYS 20 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 1bh4A2 LYS 20 HG3 -0.01 0.09 0.16 -0.04 1.46 1.66 1bh4A2 LYS 20 HD2 -0.01 0.01 -0.24 -0.04 1.69 1.40 1bh4A2 LYS 20 HD3 0.01 0.02 -0.06 -0.04 1.68 1.62 1bh4A2 LYS 20 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1bh4A2 LYS 20 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 1bh4A2 ASN 21 H -0.02 0.18 0.13 -0.55 8.53 8.28 1bh4A2 ASN 21 HA -0.02 0.05 0.35 -0.75 4.76 4.38 1bh4A2 ASN 21 HB2 -0.04 0.14 -0.02 -0.04 2.88 2.91 1bh4A2 ASN 21 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 1bh4A2 ASN 21 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1bh4A2 ASN 21 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 1bh4A2 LYS 22 H -0.03 0.08 -0.11 -0.55 8.42 7.81 1bh4A2 LYS 22 HA -0.03 -0.03 0.18 -0.75 4.32 3.69 1bh4A2 LYS 22 HB2 -0.01 -0.06 0.19 -0.04 1.87 1.95 1bh4A2 LYS 22 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 1bh4A2 LYS 22 HG2 -0.03 -0.07 -0.50 -0.04 1.46 0.83 1bh4A2 LYS 22 HG3 -0.05 0.18 -0.08 -0.04 1.46 1.47 1bh4A2 LYS 22 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1bh4A2 LYS 22 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1bh4A2 LYS 22 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 1bh4A2 LYS 22 HE3 -0.02 0.05 -0.04 -0.04 2.99 2.94 1bh4A2 VAL 23 H -0.11 0.28 -0.54 -0.55 8.24 7.32 1bh4A2 VAL 23 HA -0.23 -0.04 0.25 -0.75 4.13 3.35 1bh4A2 VAL 23 HB -0.28 0.32 -0.21 -0.04 2.12 1.91 1bh4A2 VAL 23 HG13 -0.69 0.02 -0.13 -0.04 0.97 0.13 1bh4A2 VAL 23 HG23 -0.66 -0.02 0.01 -0.04 0.95 0.24 1bh4A2 CYS 24 H -0.19 0.18 -0.25 -0.55 8.50 7.70 1bh4A2 CYS 24 HA -0.01 0.19 0.67 -0.75 4.58 4.67 1bh4A2 CYS 24 HB2 0.00 0.12 0.01 -0.04 2.97 3.07 1bh4A2 CYS 24 HB3 0.06 -0.23 0.29 -0.04 2.97 3.05 1bh4A2 TYR 25 H 0.00 0.40 -0.17 -0.55 8.29 7.97 1bh4A2 TYR 25 HA 0.01 0.05 0.87 -0.75 4.56 4.73 1bh4A2 TYR 25 HB2 0.01 0.08 -0.01 -0.04 3.06 3.10 1bh4A2 TYR 25 HB3 0.00 -0.04 0.06 -0.04 2.98 2.97 1bh4A2 TYR 25 HD2 0.01 0.01 -0.40 -0.04 7.15 6.73 1bh4A2 TYR 25 HE2 0.01 0.09 -0.27 -0.04 6.85 6.64 1bh4A2 ARG 26 H 0.10 0.36 0.20 -0.55 8.46 8.57 1bh4A2 ARG 26 HA 0.05 0.18 0.76 -0.75 4.34 4.58 1bh4A2 ARG 26 HB2 0.03 -0.08 -0.01 -0.04 1.90 1.80 1bh4A2 ARG 26 HB3 0.02 -0.02 0.09 -0.04 1.80 1.85 1bh4A2 ARG 26 HG2 0.02 0.04 -0.01 -0.04 1.67 1.69 1bh4A2 ARG 26 HG3 0.03 0.22 -0.21 -0.04 1.67 1.66 1bh4A2 ARG 26 HD2 0.01 0.14 -0.23 -0.04 3.22 3.10 1bh4A2 ARG 26 HD3 0.02 -0.21 -0.43 -0.04 3.22 2.55 1bh4A2 ASN 27 H 0.11 0.14 -0.81 -0.55 8.53 7.42 1bh4A2 ASN 27 HA 0.08 0.03 0.21 -0.75 4.76 4.32 1bh4A2 ASN 27 HB2 0.04 0.00 -0.20 -0.04 2.88 2.67 1bh4A2 ASN 27 HB3 0.03 0.13 0.14 -0.04 2.79 3.05 1bh4A2 ASN 27 HD21 0.03 0.03 0.14 -0.04 7.03 7.19 1bh4A2 ASN 27 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1bh4A2 GLY 28 H 0.08 -0.11 -0.23 -0.55 8.43 7.62 1bh4A2 GLY 28 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 1bh4A2 GLY 28 HA3 0.01 0.19 0.36 -0.51 4.01 4.06 1bh4A2 ILE 29 H -0.01 -0.04 -0.04 -0.55 8.25 7.61 1bh4A2 ILE 29 HA -0.12 0.32 0.85 -0.75 4.18 4.48 1bh4A2 ILE 29 HB -0.04 0.06 -0.05 -0.04 1.89 1.82 1bh4A2 ILE 29 HG12 -0.09 0.08 -0.06 -0.04 1.49 1.38 1bh4A2 ILE 29 HG13 -0.07 0.07 0.05 -0.04 1.21 1.22 1bh4A2 ILE 29 HG23 -0.02 -0.08 0.01 -0.04 0.93 0.80 1bh4A2 ILE 29 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 1bh4A2 PRO 30 HA -1.62 -0.04 0.40 -0.51 4.44 2.67 1bh4A2 PRO 30 HB2 -0.22 0.09 0.01 -0.04 2.28 2.12 1bh4A2 PRO 30 HB3 -0.57 0.03 0.01 -0.04 2.02 1.44 1bh4A2 PRO 30 HG2 -0.15 0.06 0.05 -0.04 2.03 1.95 1bh4A2 PRO 30 HG3 -0.21 0.06 0.03 -0.04 2.03 1.86 1bh4A2 PRO 30 HD2 -0.16 0.12 0.18 -0.04 3.68 3.78 1bh4A2 PRO 30 HD3 -0.22 0.24 0.14 -0.04 3.65 3.77