============================================================================= 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 -12.193 -5.480 -2.221 -99.200 -91.000 TRP6 7 1.020 -14.045 -4.020 -2.309 -99.200 -91.000 TYR 26 0.840 0.934 5.396 -5.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vb8A12 CYS 1 H -0.12 0.00 0.34 -0.55 8.50 8.17 1vb8A12 CYS 1 HA -0.05 0.00 0.13 -0.75 4.58 3.91 1vb8A12 CYS 1 HB2 -0.14 0.04 -0.08 -0.04 2.97 2.75 1vb8A12 CYS 1 HB3 -0.06 -0.08 -0.07 -0.04 2.97 2.73 1vb8A12 ALA 2 H -0.05 0.13 0.01 -0.55 8.40 7.94 1vb8A12 ALA 2 HA -0.07 0.16 0.49 -0.75 4.34 4.17 1vb8A12 ALA 2 HB3 -0.03 0.01 0.18 -0.04 1.41 1.52 1vb8A12 GLU 3 H -0.13 0.77 -0.38 -0.55 8.60 8.32 1vb8A12 GLU 3 HA -0.05 0.13 0.69 -0.75 4.29 4.30 1vb8A12 GLU 3 HB2 -0.06 -0.07 -0.29 -0.04 2.09 1.63 1vb8A12 GLU 3 HB3 -0.06 -0.05 -0.02 -0.04 1.99 1.82 1vb8A12 GLU 3 HG2 -0.03 0.10 -0.00 -0.04 2.34 2.37 1vb8A12 GLU 3 HG3 -0.03 0.21 0.08 -0.04 2.34 2.56 1vb8A12 SER 4 H -0.06 0.23 0.09 -0.55 8.46 8.18 1vb8A12 SER 4 HA -0.10 -0.03 1.11 -0.75 4.49 4.70 1vb8A12 SER 4 HB2 -0.08 -0.03 0.06 -0.04 3.95 3.86 1vb8A12 SER 4 HB3 -0.08 -0.05 0.18 -0.04 3.93 3.93 1vb8A12 CYS 5 H -0.07 0.02 -0.35 -0.55 8.50 7.55 1vb8A12 CYS 5 HA -0.03 0.28 0.60 -0.75 4.58 4.68 1vb8A12 CYS 5 HB2 -0.02 0.06 -0.16 -0.04 2.97 2.80 1vb8A12 CYS 5 HB3 -0.02 -0.10 0.02 -0.04 2.97 2.83 1vb8A12 VAL 6 H -0.13 0.41 -0.12 -0.55 8.24 7.85 1vb8A12 VAL 6 HA -0.38 0.08 0.42 -0.75 4.13 3.49 1vb8A12 VAL 6 HB -0.55 -0.06 0.06 -0.04 2.12 1.53 1vb8A12 VAL 6 HG13 -0.82 0.00 0.02 -0.04 0.97 0.13 1vb8A12 VAL 6 HG23 -0.17 0.03 0.02 -0.04 0.95 0.79 1vb8A12 TRP 7 H -0.03 -0.01 -0.12 -0.55 7.97 7.27 1vb8A12 TRP 7 HA -0.00 0.24 0.86 -0.75 4.62 4.97 1vb8A12 TRP 7 HB2 -0.00 -0.09 0.10 -0.04 3.23 3.20 1vb8A12 TRP 7 HB3 -0.00 0.03 0.00 -0.04 3.23 3.22 1vb8A12 TRP 7 HD1 -0.00 -0.02 -0.02 -0.04 7.22 7.14 1vb8A12 TRP 7 HE1 -0.00 -0.00 -0.04 -0.04 10.20 10.12 1vb8A12 TRP 7 HE3 -0.00 -0.01 0.10 -0.04 7.59 7.64 1vb8A12 TRP 7 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1vb8A12 TRP 7 HZ3 0.00 -0.02 0.03 -0.04 7.13 7.10 1vb8A12 TRP 7 HH2 0.00 -0.02 0.00 -0.04 7.19 7.13 1vb8A12 ILE 8 H 0.21 0.00 0.11 -0.55 8.25 8.02 1vb8A12 ILE 8 HA 0.10 0.23 0.78 -0.75 4.18 4.54 1vb8A12 ILE 8 HB 0.05 0.13 0.00 -0.04 1.89 2.04 1vb8A12 ILE 8 HG12 0.11 0.01 0.05 -0.04 1.49 1.61 1vb8A12 ILE 8 HG13 0.12 -0.17 0.18 -0.04 1.21 1.30 1vb8A12 ILE 8 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 1vb8A12 ILE 8 HD13 0.04 0.01 -0.05 -0.04 0.88 0.85 1vb8A12 PRO 9 HA 0.01 -0.01 0.36 -0.51 4.44 4.29 1vb8A12 PRO 9 HB2 0.01 0.12 -0.04 -0.04 2.28 2.33 1vb8A12 PRO 9 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1vb8A12 PRO 9 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 1vb8A12 PRO 9 HG3 0.03 0.07 0.07 -0.04 2.03 2.15 1vb8A12 PRO 9 HD2 0.03 0.09 0.16 -0.04 3.68 3.93 1vb8A12 PRO 9 HD3 0.05 0.21 0.27 -0.04 3.65 4.14 1vb8A12 CYS 10 H -0.01 0.06 0.08 -0.55 8.50 8.08 1vb8A12 CYS 10 HA -0.01 0.07 0.37 -0.75 4.58 4.26 1vb8A12 CYS 10 HB2 -0.02 0.10 -0.06 -0.04 2.97 2.95 1vb8A12 CYS 10 HB3 -0.02 -0.17 -0.01 -0.04 2.97 2.73 1vb8A12 THR 11 H -0.01 -0.10 0.20 -0.55 8.28 7.83 1vb8A12 THR 11 HA -0.00 0.26 0.81 -0.75 4.39 4.70 1vb8A12 THR 11 HB 0.00 -0.01 -0.04 -0.04 4.32 4.23 1vb8A12 THR 11 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 1vb8A12 VAL 12 H -0.01 -0.09 0.18 -0.55 8.24 7.77 1vb8A12 VAL 12 HA -0.00 0.25 0.64 -0.75 4.13 4.27 1vb8A12 VAL 12 HB -0.01 -0.09 0.14 -0.04 2.12 2.12 1vb8A12 VAL 12 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.91 1vb8A12 VAL 12 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 1vb8A12 THR 13 H -0.02 0.08 0.04 -0.55 8.28 7.83 1vb8A12 THR 13 HA -0.01 0.24 0.58 -0.75 4.39 4.45 1vb8A12 THR 13 HB -0.03 0.06 -0.10 -0.04 4.32 4.21 1vb8A12 THR 13 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.17 1vb8A12 ALA 14 H -0.01 -0.04 -0.68 -0.55 8.40 7.13 1vb8A12 ALA 14 HA -0.01 0.47 0.31 -0.75 4.34 4.37 1vb8A12 ALA 14 HB3 -0.00 0.00 -0.24 -0.04 1.41 1.13 1vb8A12 LEU 15 H -0.00 0.20 -0.49 -0.55 8.37 7.53 1vb8A12 LEU 15 HA 0.00 0.14 0.42 -0.75 4.35 4.15 1vb8A12 LEU 15 HB2 -0.00 0.09 0.04 -0.04 1.64 1.73 1vb8A12 LEU 15 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.61 1vb8A12 LEU 15 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1vb8A12 LEU 15 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1vb8A12 LEU 15 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 1vb8A12 LEU 16 H -0.00 0.22 -0.90 -0.55 8.37 7.14 1vb8A12 LEU 16 HA 0.00 0.21 0.72 -0.75 4.35 4.53 1vb8A12 LEU 16 HB2 -0.00 0.05 0.11 -0.04 1.64 1.76 1vb8A12 LEU 16 HB3 0.00 -0.05 0.15 -0.04 1.64 1.71 1vb8A12 LEU 16 HG -0.00 0.07 -0.04 -0.04 1.64 1.63 1vb8A12 LEU 16 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1vb8A12 LEU 16 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1vb8A12 GLY 17 H 0.00 0.31 -0.52 -0.55 8.43 7.67 1vb8A12 GLY 17 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 1vb8A12 GLY 17 HA3 0.01 0.13 0.65 -0.51 4.01 4.28 1vb8A12 CYS 18 H 0.00 0.14 -0.51 -0.55 8.50 7.59 1vb8A12 CYS 18 HA 0.02 0.23 0.23 -0.75 4.58 4.31 1vb8A12 CYS 18 HB2 -0.02 0.11 -0.16 -0.04 2.97 2.87 1vb8A12 CYS 18 HB3 -0.03 -0.06 -0.31 -0.04 2.97 2.52 1vb8A12 SER 19 H 0.03 0.51 0.43 -0.55 8.46 8.88 1vb8A12 SER 19 HA 0.00 0.12 0.86 -0.75 4.49 4.71 1vb8A12 SER 19 HB2 0.02 0.01 -0.05 -0.04 3.95 3.89 1vb8A12 SER 19 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1vb8A12 CYS 20 H 0.00 0.16 0.11 -0.55 8.50 8.23 1vb8A12 CYS 20 HA -0.01 0.00 0.15 -0.75 4.58 3.97 1vb8A12 CYS 20 HB2 0.00 0.05 0.19 -0.04 2.97 3.18 1vb8A12 CYS 20 HB3 -0.01 -0.04 -0.00 -0.04 2.97 2.88 1vb8A12 SER 21 H 0.04 0.71 0.37 -0.55 8.46 9.04 1vb8A12 SER 21 HA 0.03 0.12 0.83 -0.75 4.49 4.73 1vb8A12 SER 21 HB2 0.19 0.02 0.26 -0.04 3.95 4.39 1vb8A12 SER 21 HB3 0.07 -0.02 0.11 -0.04 3.93 4.04 1vb8A12 ASN 22 H 0.01 0.26 -0.20 -0.55 8.53 8.05 1vb8A12 ASN 22 HA -0.01 0.02 0.32 -0.75 4.76 4.33 1vb8A12 ASN 22 HB2 0.00 -0.03 -0.12 -0.04 2.88 2.69 1vb8A12 ASN 22 HB3 0.02 0.23 0.33 -0.04 2.79 3.33 1vb8A12 ASN 22 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 1vb8A12 ASN 22 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.66 1vb8A12 LYS 23 H -0.04 0.11 -0.03 -0.55 8.42 7.91 1vb8A12 LYS 23 HA -0.10 0.35 0.12 -0.75 4.32 3.93 1vb8A12 LYS 23 HB2 -0.10 0.08 -0.47 -0.04 1.87 1.34 1vb8A12 LYS 23 HB3 -0.14 -0.05 0.02 -0.04 1.79 1.57 1vb8A12 LYS 23 HG2 -0.33 -0.12 0.12 -0.04 1.46 1.09 1vb8A12 LYS 23 HG3 -0.19 0.09 0.06 -0.04 1.46 1.39 1vb8A12 LYS 23 HD2 -0.14 -0.05 -0.07 -0.04 1.69 1.39 1vb8A12 LYS 23 HD3 -0.19 -0.02 -0.04 -0.04 1.68 1.39 1vb8A12 LYS 23 HE2 -0.24 -0.06 0.02 -0.04 2.99 2.67 1vb8A12 LYS 23 HE3 -0.57 -0.05 0.06 -0.04 2.99 2.40 1vb8A12 VAL 24 H -0.02 0.14 -0.98 -0.55 8.24 6.82 1vb8A12 VAL 24 HA -0.10 -0.17 0.79 -0.75 4.13 3.89 1vb8A12 VAL 24 HB -0.08 0.04 -0.11 -0.04 2.12 1.93 1vb8A12 VAL 24 HG13 0.10 0.05 -0.14 -0.04 0.97 0.94 1vb8A12 VAL 24 HG23 -0.33 0.03 -0.14 -0.04 0.95 0.47 1vb8A12 CYS 25 H -0.15 0.63 0.33 -0.55 8.50 8.77 1vb8A12 CYS 25 HA -0.04 0.23 0.50 -0.75 4.58 4.52 1vb8A12 CYS 25 HB2 -0.10 0.15 0.08 -0.04 2.97 3.07 1vb8A12 CYS 25 HB3 -0.07 -0.02 -0.33 -0.04 2.97 2.51 1vb8A12 TYR 26 H 0.06 0.66 0.38 -0.55 8.29 8.84 1vb8A12 TYR 26 HA -0.01 0.09 0.83 -0.75 4.56 4.72 1vb8A12 TYR 26 HB2 -0.01 0.04 0.04 -0.04 3.06 3.09 1vb8A12 TYR 26 HB3 -0.01 0.04 0.01 -0.04 2.98 2.97 1vb8A12 TYR 26 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 1vb8A12 TYR 26 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1vb8A12 ASN 27 H 0.22 0.21 -0.01 -0.55 8.53 8.40 1vb8A12 ASN 27 HA 0.06 0.15 0.47 -0.75 4.76 4.68 1vb8A12 ASN 27 HB2 0.04 0.11 -0.32 -0.04 2.88 2.67 1vb8A12 ASN 27 HB3 0.04 -0.16 0.05 -0.04 2.79 2.68 1vb8A12 ASN 27 HD21 0.02 0.07 -0.01 -0.04 7.03 7.06 1vb8A12 ASN 27 HD22 0.01 0.03 0.07 -0.04 7.74 7.82 1vb8A12 GLY 28 H 0.04 0.14 0.16 -0.55 8.43 8.22 1vb8A12 GLY 28 HA2 0.02 0.21 0.80 -0.51 4.01 4.54 1vb8A12 GLY 28 HA3 0.02 0.03 0.34 -0.51 4.01 3.90 1vb8A12 ILE 29 H 0.06 0.02 0.09 -0.55 8.25 7.87 1vb8A12 ILE 29 HA 0.06 0.23 0.65 -0.75 4.18 4.38 1vb8A12 ILE 29 HB 0.03 0.08 0.03 -0.04 1.89 1.99 1vb8A12 ILE 29 HG12 0.02 0.06 -0.09 -0.04 1.49 1.43 1vb8A12 ILE 29 HG13 0.03 -0.21 0.03 -0.04 1.21 1.02 1vb8A12 ILE 29 HG23 0.02 0.04 -0.01 -0.04 0.93 0.94 1vb8A12 ILE 29 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 1vb8A12 PRO 30 HA 0.24 0.09 0.28 -0.51 4.44 4.54 1vb8A12 PRO 30 HB2 0.06 0.04 0.01 -0.04 2.28 2.35 1vb8A12 PRO 30 HB3 0.23 0.05 0.03 -0.04 2.02 2.29 1vb8A12 PRO 30 HG2 0.04 0.01 0.03 -0.04 2.03 2.08 1vb8A12 PRO 30 HG3 0.07 0.06 0.04 -0.04 2.03 2.16 1vb8A12 PRO 30 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 1vb8A12 PRO 30 HD3 0.08 0.16 0.12 -0.04 3.65 3.97