============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 15 0.840 65.452 42.296 44.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2br8H1 GLY 1 HA2 0.03 0.01 0.14 -0.51 4.01 3.67 2br8H1 GLY 1 HA3 0.03 -0.03 0.14 -0.51 4.01 3.65 2br8H1 CYS 2 H 0.07 0.14 0.06 -0.55 8.50 8.22 2br8H1 CYS 2 HA 0.04 0.04 0.32 -0.75 4.58 4.23 2br8H1 CYS 2 HB2 0.09 0.01 0.10 -0.04 2.97 3.13 2br8H1 CYS 2 HB3 0.19 -0.03 0.09 -0.04 2.97 3.18 2br8H1 CYS 3 H 0.05 0.09 -0.25 -0.55 8.50 7.84 2br8H1 CYS 3 HA 0.02 0.05 0.10 -0.75 4.58 4.00 2br8H1 CYS 3 HB2 -0.04 0.00 -0.05 -0.04 2.97 2.85 2br8H1 CYS 3 HB3 -0.04 0.08 0.03 -0.04 2.97 3.01 2br8H1 SER 4 H 0.01 0.38 -0.41 -0.55 8.46 7.90 2br8H1 SER 4 HA -0.00 0.06 0.61 -0.75 4.49 4.40 2br8H1 SER 4 HB2 0.01 0.15 -0.02 -0.04 3.95 4.04 2br8H1 SER 4 HB3 0.00 -0.08 0.10 -0.04 3.93 3.91 2br8H1 LEU 5 H 0.02 0.56 -0.15 -0.55 8.37 8.26 2br8H1 LEU 5 HA 0.01 0.20 0.92 -0.75 4.35 4.72 2br8H1 LEU 5 HB2 0.01 0.04 0.00 -0.04 1.64 1.65 2br8H1 LEU 5 HB3 0.02 0.07 0.21 -0.04 1.64 1.90 2br8H1 LEU 5 HG 0.01 -0.13 -0.13 -0.04 1.64 1.35 2br8H1 LEU 5 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 2br8H1 LEU 5 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2br8H1 PRO 6 HA 0.01 0.07 0.24 -0.51 4.44 4.26 2br8H1 PRO 6 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 2br8H1 PRO 6 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2br8H1 PRO 6 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2br8H1 PRO 6 HG3 0.00 0.08 0.05 -0.04 2.03 2.13 2br8H1 PRO 6 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 2br8H1 PRO 6 HD3 0.01 0.36 0.28 -0.04 3.65 4.25 2br8H1 PRO 7 HA 0.01 0.09 0.59 -0.51 4.44 4.62 2br8H1 PRO 7 HB2 0.01 0.05 -0.05 -0.04 2.28 2.24 2br8H1 PRO 7 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2br8H1 PRO 7 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2br8H1 PRO 7 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 2br8H1 PRO 7 HD2 0.01 0.08 -0.10 -0.04 3.68 3.63 2br8H1 PRO 7 HD3 0.01 0.13 0.08 -0.04 3.65 3.82 2br8H1 CYS 8 H 0.02 0.32 -0.22 -0.55 8.50 8.07 2br8H1 CYS 8 HA 0.02 0.05 0.52 -0.75 4.58 4.42 2br8H1 CYS 8 HB2 0.02 -0.07 0.09 -0.04 2.97 2.98 2br8H1 CYS 8 HB3 0.03 0.44 0.18 -0.04 2.97 3.59 2br8H1 ALA 9 H 0.03 0.60 -0.04 -0.55 8.40 8.43 2br8H1 ALA 9 HA 0.05 0.02 0.42 -0.75 4.34 4.07 2br8H1 ALA 9 HB3 0.01 0.03 0.00 -0.04 1.41 1.42 2br8H1 LEU 10 H 0.02 0.62 -0.17 -0.55 8.37 8.29 2br8H1 LEU 10 HA 0.02 0.04 0.49 -0.75 4.35 4.14 2br8H1 LEU 10 HB2 0.01 0.06 0.16 -0.04 1.64 1.84 2br8H1 LEU 10 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.56 2br8H1 LEU 10 HG 0.01 0.04 -0.01 -0.04 1.64 1.64 2br8H1 LEU 10 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2br8H1 LEU 10 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2br8H1 ASN 11 H 0.02 0.31 -0.37 -0.55 8.53 7.95 2br8H1 ASN 11 HA 0.01 0.10 0.82 -0.75 4.76 4.93 2br8H1 ASN 11 HB2 0.02 0.07 0.18 -0.04 2.88 3.11 2br8H1 ASN 11 HB3 0.01 -0.08 0.09 -0.04 2.79 2.77 2br8H1 ASN 11 HD21 0.01 -0.11 -0.00 -0.04 7.03 6.88 2br8H1 ASN 11 HD22 0.01 0.70 0.14 -0.04 7.74 8.55 2br8H1 ASN 12 H 0.05 0.31 -0.40 -0.55 8.53 7.94 2br8H1 ASN 12 HA 0.05 0.11 0.74 -0.75 4.76 4.91 2br8H1 ASN 12 HB2 0.17 0.04 0.11 -0.04 2.88 3.16 2br8H1 ASN 12 HB3 0.16 -0.15 0.14 -0.04 2.79 2.90 2br8H1 ASN 12 HD21 0.01 -0.06 -0.11 -0.04 7.03 6.82 2br8H1 ASN 12 HD22 0.05 0.48 -0.02 -0.04 7.74 8.21 2br8H1 PRO 13 HA 0.03 0.16 0.27 -0.51 4.44 4.39 2br8H1 PRO 13 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.19 2br8H1 PRO 13 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2br8H1 PRO 13 HG2 0.02 -0.10 0.05 -0.04 2.03 1.96 2br8H1 PRO 13 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 2br8H1 PRO 13 HD2 0.03 0.08 -0.13 -0.04 3.68 3.63 2br8H1 PRO 13 HD3 0.03 0.31 -0.47 -0.04 3.65 3.47 2br8H1 LYS 14 H 0.05 0.11 -0.06 -0.55 8.42 7.96 2br8H1 LYS 14 HA 0.02 0.12 0.52 -0.75 4.32 4.23 2br8H1 LYS 14 HB2 0.05 -0.05 0.05 -0.04 1.87 1.88 2br8H1 LYS 14 HB3 0.04 0.03 -0.03 -0.04 1.79 1.79 2br8H1 LYS 14 HG2 0.02 -0.02 0.01 -0.04 1.46 1.44 2br8H1 LYS 14 HG3 0.02 0.00 0.02 -0.04 1.46 1.47 2br8H1 LYS 14 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2br8H1 LYS 14 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 2br8H1 LYS 14 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2br8H1 LYS 14 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2br8H1 TYR 15 H 0.16 0.03 -0.20 -0.55 8.29 7.73 2br8H1 TYR 15 HA 0.00 0.03 0.43 -0.75 4.56 4.27 2br8H1 TYR 15 HB2 0.00 -0.05 0.07 -0.04 3.06 3.04 2br8H1 TYR 15 HB3 0.00 0.09 0.08 -0.04 2.98 3.11 2br8H1 TYR 15 HD2 0.00 0.03 -0.03 -0.04 7.15 7.11 2br8H1 TYR 15 HE2 0.00 -0.06 -0.03 -0.04 6.85 6.72 2br8H1 CYS 16 H 0.06 0.64 -0.15 -0.55 8.50 8.51 2br8H1 CYS 16 HA -0.26 0.04 0.46 -0.75 4.58 4.06 2br8H1 CYS 16 HB2 0.01 0.16 0.04 -0.04 2.97 3.13 2br8H1 CYS 16 HB3 -0.04 -0.03 0.05 -0.04 2.97 2.91