============================================================================= 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 -4.203 12.921 -0.045 -99.200 -91.000 TRP6 7 1.020 -5.532 14.118 1.475 -99.200 -91.000 TYR 25 0.840 2.208 -1.230 4.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh4A12 CYS 1 H -0.02 0.00 0.28 -0.55 8.50 8.22 1bh4A12 CYS 1 HA -0.01 0.15 0.19 -0.75 4.58 4.16 1bh4A12 CYS 1 HB2 0.14 0.06 0.30 -0.04 2.97 3.43 1bh4A12 CYS 1 HB3 0.07 -0.05 -0.05 -0.04 2.97 2.90 1bh4A12 GLY 2 H 0.26 0.08 -0.00 -0.55 8.43 8.22 1bh4A12 GLY 2 HA2 0.07 0.19 0.73 -0.51 4.01 4.49 1bh4A12 GLY 2 HA3 0.09 -0.06 0.38 -0.51 4.01 3.91 1bh4A12 GLU 3 H 0.11 0.23 0.23 -0.55 8.60 8.62 1bh4A12 GLU 3 HA 0.13 0.06 0.37 -0.75 4.29 4.11 1bh4A12 GLU 3 HB2 0.07 0.17 -0.33 -0.04 2.09 1.96 1bh4A12 GLU 3 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 1bh4A12 GLU 3 HG2 0.05 -0.07 0.24 -0.04 2.34 2.52 1bh4A12 GLU 3 HG3 0.08 0.12 0.16 -0.04 2.34 2.66 1bh4A12 SER 4 H -0.02 0.18 0.17 -0.55 8.46 8.25 1bh4A12 SER 4 HA -0.08 0.06 -0.15 -0.75 4.49 3.57 1bh4A12 SER 4 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 1bh4A12 SER 4 HB3 0.01 -0.06 0.10 -0.04 3.93 3.93 1bh4A12 CYS 5 H -0.02 0.06 -0.19 -0.55 8.50 7.80 1bh4A12 CYS 5 HA 0.03 0.42 0.47 -0.75 4.58 4.74 1bh4A12 CYS 5 HB2 -0.01 -0.01 -0.04 -0.04 2.97 2.88 1bh4A12 CYS 5 HB3 0.00 0.03 0.11 -0.04 2.97 3.07 1bh4A12 VAL 6 H 0.06 0.03 -0.46 -0.55 8.24 7.33 1bh4A12 VAL 6 HA 0.02 0.17 0.51 -0.75 4.13 4.08 1bh4A12 VAL 6 HB 0.12 -0.09 0.10 -0.04 2.12 2.21 1bh4A12 VAL 6 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 1bh4A12 VAL 6 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 1bh4A12 TRP 7 H 0.27 0.03 -0.03 -0.55 7.97 7.69 1bh4A12 TRP 7 HA -0.01 0.08 0.36 -0.75 4.62 4.30 1bh4A12 TRP 7 HB2 -0.00 -0.05 0.09 -0.04 3.23 3.22 1bh4A12 TRP 7 HB3 -0.00 0.04 -0.01 -0.04 3.23 3.22 1bh4A12 TRP 7 HD1 -0.00 0.02 -0.21 -0.04 7.22 6.99 1bh4A12 TRP 7 HE1 -0.00 -0.00 -0.03 -0.04 10.20 10.13 1bh4A12 TRP 7 HE3 -0.00 -0.05 -0.00 -0.04 7.59 7.50 1bh4A12 TRP 7 HZ2 -0.00 0.00 -0.00 -0.04 7.44 7.40 1bh4A12 TRP 7 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 1bh4A12 TRP 7 HH2 -0.00 -0.00 -0.00 -0.04 7.19 7.15 1bh4A12 ILE 8 H 0.20 0.00 -0.44 -0.55 8.25 7.46 1bh4A12 ILE 8 HA 0.03 0.19 0.39 -0.75 4.18 4.04 1bh4A12 ILE 8 HB 0.18 0.11 -0.16 -0.04 1.89 1.98 1bh4A12 ILE 8 HG12 0.07 0.07 -0.27 -0.04 1.49 1.32 1bh4A12 ILE 8 HG13 0.05 0.06 0.01 -0.04 1.21 1.28 1bh4A12 ILE 8 HG23 0.19 -0.05 -0.12 -0.04 0.93 0.91 1bh4A12 ILE 8 HD13 0.08 -0.03 -0.05 -0.04 0.88 0.84 1bh4A12 PRO 9 HA 0.02 -0.07 0.63 -0.51 4.44 4.51 1bh4A12 PRO 9 HB2 0.01 0.13 0.00 -0.04 2.28 2.39 1bh4A12 PRO 9 HB3 0.01 -0.02 0.13 -0.04 2.02 2.11 1bh4A12 PRO 9 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 1bh4A12 PRO 9 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1bh4A12 PRO 9 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 1bh4A12 PRO 9 HD3 0.00 0.24 -0.02 -0.04 3.65 3.83 1bh4A12 CYS 10 H 0.02 0.03 0.09 -0.55 8.50 8.09 1bh4A12 CYS 10 HA 0.03 0.12 0.36 -0.75 4.58 4.34 1bh4A12 CYS 10 HB2 0.03 -0.35 0.02 -0.04 2.97 2.63 1bh4A12 CYS 10 HB3 0.04 0.10 0.06 -0.04 2.97 3.12 1bh4A12 ILE 11 H 0.02 -0.08 0.13 -0.55 8.25 7.77 1bh4A12 ILE 11 HA 0.02 0.27 0.73 -0.75 4.18 4.44 1bh4A12 ILE 11 HB 0.01 0.04 -0.03 -0.04 1.89 1.88 1bh4A12 ILE 11 HG12 0.02 0.15 -0.07 -0.04 1.49 1.55 1bh4A12 ILE 11 HG13 0.02 -0.30 0.18 -0.04 1.21 1.07 1bh4A12 ILE 11 HG23 0.01 0.06 -0.07 -0.04 0.93 0.89 1bh4A12 ILE 11 HD13 0.02 0.03 0.00 -0.04 0.88 0.89 1bh4A12 SER 12 H 0.02 0.08 0.18 -0.55 8.46 8.20 1bh4A12 SER 12 HA 0.01 0.18 0.47 -0.75 4.49 4.40 1bh4A12 SER 12 HB2 0.01 0.10 0.04 -0.04 3.95 4.06 1bh4A12 SER 12 HB3 0.01 0.07 0.13 -0.04 3.93 4.11 1bh4A12 ALA 13 H 0.02 0.02 0.01 -0.55 8.40 7.91 1bh4A12 ALA 13 HA 0.03 0.11 0.36 -0.75 4.34 4.08 1bh4A12 ALA 13 HB3 0.04 0.03 -0.05 -0.04 1.41 1.39 1bh4A12 ALA 14 H 0.02 -0.15 -0.74 -0.55 8.40 6.99 1bh4A12 ALA 14 HA 0.02 -0.03 -0.06 -0.75 4.34 3.52 1bh4A12 ALA 14 HB3 0.02 0.04 -0.29 -0.04 1.41 1.14 1bh4A12 LEU 15 H 0.02 0.14 -0.79 -0.55 8.37 7.18 1bh4A12 LEU 15 HA 0.01 0.04 0.41 -0.75 4.35 4.07 1bh4A12 LEU 15 HB2 0.01 0.07 0.21 -0.04 1.64 1.89 1bh4A12 LEU 15 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 1bh4A12 LEU 15 HG 0.01 0.06 0.00 -0.04 1.64 1.67 1bh4A12 LEU 15 HD13 0.01 -0.03 0.09 -0.04 0.93 0.96 1bh4A12 LEU 15 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1bh4A12 GLY 16 H 0.01 0.07 0.04 -0.55 8.43 8.01 1bh4A12 GLY 16 HA2 0.01 0.02 0.42 -0.51 4.01 3.96 1bh4A12 GLY 16 HA3 0.01 -0.09 0.33 -0.51 4.01 3.75 1bh4A12 CYS 17 H 0.02 0.06 -0.03 -0.55 8.50 8.01 1bh4A12 CYS 17 HA 0.03 -0.01 0.38 -0.75 4.58 4.23 1bh4A12 CYS 17 HB2 0.05 -0.01 -0.37 -0.04 2.97 2.60 1bh4A12 CYS 17 HB3 0.07 -0.18 -0.37 -0.04 2.97 2.45 1bh4A12 SER 18 H 0.05 0.33 -0.10 -0.55 8.46 8.20 1bh4A12 SER 18 HA 0.02 0.22 0.63 -0.75 4.49 4.61 1bh4A12 SER 18 HB2 0.02 0.15 -0.19 -0.04 3.95 3.89 1bh4A12 SER 18 HB3 0.02 -0.08 -0.01 -0.04 3.93 3.83 1bh4A12 CYS 19 H 0.01 0.24 0.09 -0.55 8.50 8.30 1bh4A12 CYS 19 HA -0.02 0.26 0.93 -0.75 4.58 5.00 1bh4A12 CYS 19 HB2 0.00 0.06 0.16 -0.04 2.97 3.16 1bh4A12 CYS 19 HB3 -0.01 -0.02 0.04 -0.04 2.97 2.95 1bh4A12 LYS 20 H -0.05 0.64 0.29 -0.55 8.42 8.74 1bh4A12 LYS 20 HA -0.02 0.10 0.79 -0.75 4.32 4.43 1bh4A12 LYS 20 HB2 -0.01 0.01 0.01 -0.04 1.87 1.84 1bh4A12 LYS 20 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 1bh4A12 LYS 20 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.46 1bh4A12 LYS 20 HG3 0.00 -0.05 -0.56 -0.04 1.46 0.80 1bh4A12 LYS 20 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 1bh4A12 LYS 20 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1bh4A12 LYS 20 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1bh4A12 LYS 20 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1bh4A12 ASN 21 H -0.02 0.18 0.12 -0.55 8.53 8.26 1bh4A12 ASN 21 HA -0.02 0.04 0.34 -0.75 4.76 4.36 1bh4A12 ASN 21 HB2 -0.02 -0.01 -0.06 -0.04 2.88 2.74 1bh4A12 ASN 21 HB3 -0.04 0.11 0.09 -0.04 2.79 2.90 1bh4A12 ASN 21 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1bh4A12 ASN 21 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1bh4A12 LYS 22 H -0.03 0.10 -0.12 -0.55 8.42 7.81 1bh4A12 LYS 22 HA -0.03 -0.07 0.19 -0.75 4.32 3.65 1bh4A12 LYS 22 HB2 -0.02 -0.07 0.17 -0.04 1.87 1.91 1bh4A12 LYS 22 HB3 -0.01 0.04 0.01 -0.04 1.79 1.78 1bh4A12 LYS 22 HG2 -0.03 -0.11 -0.62 -0.04 1.46 0.66 1bh4A12 LYS 22 HG3 -0.04 0.19 -0.10 -0.04 1.46 1.47 1bh4A12 LYS 22 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 1bh4A12 LYS 22 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1bh4A12 LYS 22 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1bh4A12 LYS 22 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1bh4A12 VAL 23 H -0.11 0.20 -0.49 -0.55 8.24 7.29 1bh4A12 VAL 23 HA -0.30 -0.05 0.29 -0.75 4.13 3.33 1bh4A12 VAL 23 HB -0.26 0.35 -0.19 -0.04 2.12 1.97 1bh4A12 VAL 23 HG13 -0.55 -0.01 -0.12 -0.04 0.97 0.25 1bh4A12 VAL 23 HG23 -0.68 -0.00 -0.00 -0.04 0.95 0.22 1bh4A12 CYS 24 H -0.20 0.20 -0.26 -0.55 8.50 7.70 1bh4A12 CYS 24 HA -0.02 0.27 0.74 -0.75 4.58 4.82 1bh4A12 CYS 24 HB2 0.01 0.01 0.02 -0.04 2.97 2.97 1bh4A12 CYS 24 HB3 0.06 -0.23 0.28 -0.04 2.97 3.04 1bh4A12 TYR 25 H 0.00 0.39 -0.14 -0.55 8.29 7.99 1bh4A12 TYR 25 HA 0.01 0.02 0.82 -0.75 4.56 4.65 1bh4A12 TYR 25 HB2 0.01 -0.01 -0.10 -0.04 3.06 2.92 1bh4A12 TYR 25 HB3 0.00 0.09 -0.28 -0.04 2.98 2.76 1bh4A12 TYR 25 HD2 0.01 0.01 -0.47 -0.04 7.15 6.65 1bh4A12 TYR 25 HE2 0.00 0.08 -0.26 -0.04 6.85 6.63 1bh4A12 ARG 26 H 0.09 0.49 0.10 -0.55 8.46 8.59 1bh4A12 ARG 26 HA 0.05 0.16 0.81 -0.75 4.34 4.61 1bh4A12 ARG 26 HB2 0.04 -0.06 0.05 -0.04 1.90 1.88 1bh4A12 ARG 26 HB3 0.02 0.02 0.20 -0.04 1.80 2.00 1bh4A12 ARG 26 HG2 0.03 0.11 0.02 -0.04 1.67 1.79 1bh4A12 ARG 26 HG3 0.02 0.00 -0.20 -0.04 1.67 1.45 1bh4A12 ARG 26 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 1bh4A12 ARG 26 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.15 1bh4A12 ASN 27 H 0.08 0.29 -0.31 -0.55 8.53 8.05 1bh4A12 ASN 27 HA 0.05 0.01 0.30 -0.75 4.76 4.36 1bh4A12 ASN 27 HB2 0.03 0.01 -0.15 -0.04 2.88 2.72 1bh4A12 ASN 27 HB3 0.02 0.18 0.25 -0.04 2.79 3.20 1bh4A12 ASN 27 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1bh4A12 ASN 27 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 1bh4A12 GLY 28 H 0.12 0.09 -0.07 -0.55 8.43 8.02 1bh4A12 GLY 28 HA2 0.12 0.00 0.26 -0.51 4.01 3.88 1bh4A12 GLY 28 HA3 0.04 0.13 0.35 -0.51 4.01 4.02 1bh4A12 ILE 29 H 0.01 0.20 -1.04 -0.55 8.25 6.87 1bh4A12 ILE 29 HA -0.13 0.20 0.62 -0.75 4.18 4.12 1bh4A12 ILE 29 HB -0.03 0.10 0.01 -0.04 1.89 1.92 1bh4A12 ILE 29 HG12 -0.04 -0.02 -0.02 -0.04 1.49 1.36 1bh4A12 ILE 29 HG13 -0.09 0.07 -0.11 -0.04 1.21 1.04 1bh4A12 ILE 29 HG23 -0.02 -0.06 -0.00 -0.04 0.93 0.81 1bh4A12 ILE 29 HD13 -0.05 0.00 0.01 -0.04 0.88 0.80 1bh4A12 PRO 30 HA -1.61 -0.08 0.04 -0.51 4.44 2.28 1bh4A12 PRO 30 HB2 -0.23 0.07 0.00 -0.04 2.28 2.08 1bh4A12 PRO 30 HB3 -0.58 0.01 -0.02 -0.04 2.02 1.39 1bh4A12 PRO 30 HG2 -0.16 0.04 0.04 -0.04 2.03 1.91 1bh4A12 PRO 30 HG3 -0.22 0.05 0.05 -0.04 2.03 1.87 1bh4A12 PRO 30 HD2 -0.16 0.09 0.14 -0.04 3.68 3.70 1bh4A12 PRO 30 HD3 -0.23 0.28 0.25 -0.04 3.65 3.91