============================================================================= 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 -7.626 -5.703 -4.135 -99.200 -91.000 TRP6 7 1.020 -9.097 -5.466 -5.964 -99.200 -91.000 TYR 26 0.840 1.875 5.262 -5.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vb8A9 CYS 1 H -0.58 0.00 0.36 -0.55 8.50 7.74 1vb8A9 CYS 1 HA -0.12 0.06 0.18 -0.75 4.58 3.95 1vb8A9 CYS 1 HB2 -0.11 0.14 0.02 -0.04 2.97 2.98 1vb8A9 CYS 1 HB3 -0.07 -0.10 -0.02 -0.04 2.97 2.73 1vb8A9 ALA 2 H -0.05 0.15 0.03 -0.55 8.40 7.98 1vb8A9 ALA 2 HA -0.01 0.15 0.53 -0.75 4.34 4.26 1vb8A9 ALA 2 HB3 -0.01 0.01 0.18 -0.04 1.41 1.55 1vb8A9 GLU 3 H -0.00 0.79 -0.20 -0.55 8.60 8.64 1vb8A9 GLU 3 HA 0.07 0.12 0.60 -0.75 4.29 4.32 1vb8A9 GLU 3 HB2 0.01 -0.06 -0.37 -0.04 2.09 1.64 1vb8A9 GLU 3 HB3 0.02 -0.06 -0.12 -0.04 1.99 1.80 1vb8A9 GLU 3 HG2 0.06 0.13 -0.02 -0.04 2.34 2.47 1vb8A9 GLU 3 HG3 0.04 0.19 0.15 -0.04 2.34 2.69 1vb8A9 SER 4 H 0.12 0.29 0.18 -0.55 8.46 8.51 1vb8A9 SER 4 HA 0.02 -0.09 1.03 -0.75 4.49 4.70 1vb8A9 SER 4 HB2 0.11 0.03 -0.08 -0.04 3.95 3.97 1vb8A9 SER 4 HB3 0.04 -0.05 0.13 -0.04 3.93 4.01 1vb8A9 CYS 5 H -0.05 0.11 -0.30 -0.55 8.50 7.72 1vb8A9 CYS 5 HA -0.01 0.69 0.55 -0.75 4.58 5.05 1vb8A9 CYS 5 HB2 -0.06 0.04 -0.02 -0.04 2.97 2.89 1vb8A9 CYS 5 HB3 -0.02 -0.02 -0.03 -0.04 2.97 2.86 1vb8A9 VAL 6 H -0.40 0.08 -0.57 -0.55 8.24 6.80 1vb8A9 VAL 6 HA -0.40 0.09 0.46 -0.75 4.13 3.52 1vb8A9 VAL 6 HB -2.31 -0.03 -0.01 -0.04 2.12 -0.26 1vb8A9 VAL 6 HG13 -0.89 0.01 0.06 -0.04 0.97 0.11 1vb8A9 VAL 6 HG23 -0.42 0.04 0.07 -0.04 0.95 0.60 1vb8A9 TRP 7 H -0.36 0.02 -0.26 -0.55 7.97 6.82 1vb8A9 TRP 7 HA 0.00 0.23 0.87 -0.75 4.62 4.96 1vb8A9 TRP 7 HB2 0.00 0.01 -0.02 -0.04 3.23 3.18 1vb8A9 TRP 7 HB3 0.00 0.03 0.04 -0.04 3.23 3.26 1vb8A9 TRP 7 HD1 0.01 0.06 0.12 -0.04 7.22 7.36 1vb8A9 TRP 7 HE1 0.01 -0.01 0.02 -0.04 10.20 10.18 1vb8A9 TRP 7 HE3 0.00 0.06 -0.08 -0.04 7.59 7.53 1vb8A9 TRP 7 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.39 1vb8A9 TRP 7 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.08 1vb8A9 TRP 7 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14 1vb8A9 ILE 8 H 0.29 0.11 0.18 -0.55 8.25 8.29 1vb8A9 ILE 8 HA 0.10 0.26 0.92 -0.75 4.18 4.70 1vb8A9 ILE 8 HB 0.08 0.09 0.03 -0.04 1.89 2.05 1vb8A9 ILE 8 HG12 0.15 0.01 0.01 -0.04 1.49 1.61 1vb8A9 ILE 8 HG13 0.30 -0.07 0.20 -0.04 1.21 1.59 1vb8A9 ILE 8 HG23 0.09 0.01 -0.10 -0.04 0.93 0.89 1vb8A9 ILE 8 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 1vb8A9 PRO 9 HA 0.02 0.01 0.40 -0.51 4.44 4.35 1vb8A9 PRO 9 HB2 0.02 0.09 -0.07 -0.04 2.28 2.28 1vb8A9 PRO 9 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1vb8A9 PRO 9 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 1vb8A9 PRO 9 HG3 0.02 0.07 0.03 -0.04 2.03 2.12 1vb8A9 PRO 9 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 1vb8A9 PRO 9 HD3 0.04 0.21 0.15 -0.04 3.65 4.01 1vb8A9 CYS 10 H 0.02 0.10 0.05 -0.55 8.50 8.12 1vb8A9 CYS 10 HA 0.03 -0.05 0.36 -0.75 4.58 4.16 1vb8A9 CYS 10 HB2 0.01 0.09 0.06 -0.04 2.97 3.09 1vb8A9 CYS 10 HB3 0.01 -0.08 -0.09 -0.04 2.97 2.77 1vb8A9 THR 11 H 0.02 -0.05 0.26 -0.55 8.28 7.96 1vb8A9 THR 11 HA 0.01 0.26 0.89 -0.75 4.39 4.80 1vb8A9 THR 11 HB 0.02 -0.01 -0.00 -0.04 4.32 4.28 1vb8A9 THR 11 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1vb8A9 VAL 12 H 0.02 -0.05 0.21 -0.55 8.24 7.86 1vb8A9 VAL 12 HA 0.01 0.26 0.70 -0.75 4.13 4.34 1vb8A9 VAL 12 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1vb8A9 VAL 12 HG13 0.00 0.03 -0.02 -0.04 0.97 0.94 1vb8A9 VAL 12 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1vb8A9 THR 13 H 0.00 0.04 0.03 -0.55 8.28 7.81 1vb8A9 THR 13 HA -0.01 0.25 0.61 -0.75 4.39 4.49 1vb8A9 THR 13 HB -0.03 0.04 0.05 -0.04 4.32 4.35 1vb8A9 THR 13 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 1vb8A9 ALA 14 H 0.00 -0.01 -0.69 -0.55 8.40 7.15 1vb8A9 ALA 14 HA 0.00 0.24 0.22 -0.75 4.34 4.05 1vb8A9 ALA 14 HB3 0.01 0.02 -0.25 -0.04 1.41 1.14 1vb8A9 LEU 15 H 0.00 0.20 -0.46 -0.55 8.37 7.56 1vb8A9 LEU 15 HA 0.00 0.12 0.37 -0.75 4.35 4.09 1vb8A9 LEU 15 HB2 0.00 0.07 0.04 -0.04 1.64 1.70 1vb8A9 LEU 15 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.57 1vb8A9 LEU 15 HG 0.00 0.01 0.06 -0.04 1.64 1.67 1vb8A9 LEU 15 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1vb8A9 LEU 15 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1vb8A9 LEU 16 H -0.00 0.18 -0.84 -0.55 8.37 7.17 1vb8A9 LEU 16 HA -0.00 0.19 0.70 -0.75 4.35 4.49 1vb8A9 LEU 16 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 1vb8A9 LEU 16 HB3 -0.01 0.01 0.16 -0.04 1.64 1.76 1vb8A9 LEU 16 HG -0.01 -0.04 -0.11 -0.04 1.64 1.44 1vb8A9 LEU 16 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1vb8A9 LEU 16 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1vb8A9 GLY 17 H -0.00 0.35 -0.51 -0.55 8.43 7.73 1vb8A9 GLY 17 HA2 0.00 0.05 0.23 -0.51 4.01 3.78 1vb8A9 GLY 17 HA3 0.00 0.13 0.56 -0.51 4.01 4.20 1vb8A9 CYS 18 H -0.00 0.24 -0.43 -0.55 8.50 7.76 1vb8A9 CYS 18 HA 0.01 0.04 0.12 -0.75 4.58 3.99 1vb8A9 CYS 18 HB2 -0.01 -0.02 -0.17 -0.04 2.97 2.73 1vb8A9 CYS 18 HB3 -0.02 -0.09 -0.33 -0.04 2.97 2.50 1vb8A9 SER 19 H 0.03 0.31 0.21 -0.55 8.46 8.46 1vb8A9 SER 19 HA 0.01 0.12 0.68 -0.75 4.49 4.55 1vb8A9 SER 19 HB2 0.02 0.02 -0.10 -0.04 3.95 3.84 1vb8A9 SER 19 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1vb8A9 CYS 20 H 0.01 0.18 0.07 -0.55 8.50 8.22 1vb8A9 CYS 20 HA 0.02 0.12 0.28 -0.75 4.58 4.25 1vb8A9 CYS 20 HB2 0.00 -0.01 0.06 -0.04 2.97 2.97 1vb8A9 CYS 20 HB3 -0.00 0.10 0.15 -0.04 2.97 3.18 1vb8A9 SER 21 H 0.04 0.52 0.42 -0.55 8.46 8.90 1vb8A9 SER 21 HA 0.00 0.13 0.55 -0.75 4.49 4.42 1vb8A9 SER 21 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.92 1vb8A9 SER 21 HB3 -0.00 0.02 0.11 -0.04 3.93 4.01 1vb8A9 ASN 22 H -0.01 0.09 -0.00 -0.55 8.53 8.07 1vb8A9 ASN 22 HA -0.03 0.19 0.52 -0.75 4.76 4.68 1vb8A9 ASN 22 HB2 -0.05 0.06 -0.26 -0.04 2.88 2.59 1vb8A9 ASN 22 HB3 -0.05 -0.02 0.14 -0.04 2.79 2.82 1vb8A9 ASN 22 HD21 -0.04 -0.00 -0.01 -0.04 7.03 6.94 1vb8A9 ASN 22 HD22 -0.04 -0.00 0.01 -0.04 7.74 7.67 1vb8A9 LYS 23 H -0.04 0.23 -0.10 -0.55 8.42 7.96 1vb8A9 LYS 23 HA -0.08 0.09 0.15 -0.75 4.32 3.73 1vb8A9 LYS 23 HB2 -0.10 0.18 -0.39 -0.04 1.87 1.52 1vb8A9 LYS 23 HB3 -0.17 -0.05 0.14 -0.04 1.79 1.66 1vb8A9 LYS 23 HG2 -0.19 0.03 -0.09 -0.04 1.46 1.17 1vb8A9 LYS 23 HG3 -0.10 0.00 -0.08 -0.04 1.46 1.25 1vb8A9 LYS 23 HD2 -0.14 0.00 -0.04 -0.04 1.69 1.48 1vb8A9 LYS 23 HD3 -0.10 0.04 -0.03 -0.04 1.68 1.54 1vb8A9 LYS 23 HE2 -0.06 0.02 -0.07 -0.04 2.99 2.83 1vb8A9 LYS 23 HE3 -0.07 -0.08 -0.20 -0.04 2.99 2.60 1vb8A9 VAL 24 H -0.01 0.00 -0.33 -0.55 8.24 7.36 1vb8A9 VAL 24 HA 0.01 -0.18 0.81 -0.75 4.13 4.02 1vb8A9 VAL 24 HB 0.02 0.09 -0.03 -0.04 2.12 2.16 1vb8A9 VAL 24 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.77 1vb8A9 VAL 24 HG23 0.20 0.05 -0.03 -0.04 0.95 1.14 1vb8A9 CYS 25 H 0.04 0.41 0.12 -0.55 8.50 8.53 1vb8A9 CYS 25 HA 0.05 0.26 0.25 -0.75 4.58 4.39 1vb8A9 CYS 25 HB2 -0.01 -0.02 -0.05 -0.04 2.97 2.86 1vb8A9 CYS 25 HB3 0.01 0.22 -0.38 -0.04 2.97 2.78 1vb8A9 TYR 26 H 0.12 0.71 0.30 -0.55 8.29 8.87 1vb8A9 TYR 26 HA 0.00 0.10 0.83 -0.75 4.56 4.74 1vb8A9 TYR 26 HB2 -0.01 -0.02 -0.07 -0.04 3.06 2.93 1vb8A9 TYR 26 HB3 -0.00 -0.01 -0.04 -0.04 2.98 2.88 1vb8A9 TYR 26 HD2 -0.00 -0.05 -0.28 -0.04 7.15 6.78 1vb8A9 TYR 26 HE2 0.00 0.06 -0.11 -0.04 6.85 6.77 1vb8A9 ASN 27 H -0.07 0.34 -0.06 -0.55 8.53 8.20 1vb8A9 ASN 27 HA 0.06 0.20 0.82 -0.75 4.76 5.09 1vb8A9 ASN 27 HB2 0.01 -0.09 -0.36 -0.04 2.88 2.40 1vb8A9 ASN 27 HB3 -0.01 0.02 0.08 -0.04 2.79 2.84 1vb8A9 ASN 27 HD21 -0.00 0.22 0.04 -0.04 7.03 7.25 1vb8A9 ASN 27 HD22 0.00 -0.02 0.06 -0.04 7.74 7.74 1vb8A9 GLY 28 H 0.14 0.17 -0.17 -0.55 8.43 8.03 1vb8A9 GLY 28 HA2 0.09 0.02 0.36 -0.51 4.01 3.97 1vb8A9 GLY 28 HA3 0.04 0.14 0.53 -0.51 4.01 4.21 1vb8A9 ILE 29 H -0.01 0.63 -0.21 -0.55 8.25 8.12 1vb8A9 ILE 29 HA -0.01 0.20 0.75 -0.75 4.18 4.37 1vb8A9 ILE 29 HB -0.05 0.00 0.12 -0.04 1.89 1.92 1vb8A9 ILE 29 HG12 -0.00 -0.01 0.00 -0.04 1.49 1.44 1vb8A9 ILE 29 HG13 -0.01 0.00 0.02 -0.04 1.21 1.18 1vb8A9 ILE 29 HG23 -0.05 0.02 -0.06 -0.04 0.93 0.80 1vb8A9 ILE 29 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1vb8A9 PRO 30 HA -1.20 0.01 0.18 -0.51 4.44 2.92 1vb8A9 PRO 30 HB2 -0.10 0.03 0.02 -0.04 2.28 2.18 1vb8A9 PRO 30 HB3 -0.00 0.03 0.05 -0.04 2.02 2.05 1vb8A9 PRO 30 HG2 -0.04 0.01 0.04 -0.04 2.03 2.00 1vb8A9 PRO 30 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1vb8A9 PRO 30 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 1vb8A9 PRO 30 HD3 0.06 0.19 0.15 -0.04 3.65 4.01