============================================================================= 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 70.496 76.194 73.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2br8G1 GLY 1 HA2 0.03 0.02 0.12 -0.51 4.01 3.68 2br8G1 GLY 1 HA3 0.05 -0.03 0.17 -0.51 4.01 3.68 2br8G1 CYS 2 H 0.09 0.14 0.06 -0.55 8.50 8.25 2br8G1 CYS 2 HA 0.05 0.04 0.30 -0.75 4.58 4.21 2br8G1 CYS 2 HB2 0.08 0.01 0.09 -0.04 2.97 3.11 2br8G1 CYS 2 HB3 0.25 0.00 0.06 -0.04 2.97 3.24 2br8G1 CYS 3 H 0.07 0.10 -0.38 -0.55 8.50 7.74 2br8G1 CYS 3 HA 0.04 0.05 0.00 -0.75 4.58 3.92 2br8G1 CYS 3 HB2 -0.02 0.02 -0.03 -0.04 2.97 2.90 2br8G1 CYS 3 HB3 -0.02 0.06 0.04 -0.04 2.97 3.01 2br8G1 SER 4 H 0.02 0.41 -0.32 -0.55 8.46 8.02 2br8G1 SER 4 HA 0.01 0.12 0.73 -0.75 4.49 4.59 2br8G1 SER 4 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 2br8G1 SER 4 HB3 0.00 -0.05 0.04 -0.04 3.93 3.89 2br8G1 LEU 5 H 0.02 0.48 -0.24 -0.55 8.37 8.08 2br8G1 LEU 5 HA 0.01 0.19 0.85 -0.75 4.35 4.64 2br8G1 LEU 5 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 2br8G1 LEU 5 HB3 0.02 0.10 0.21 -0.04 1.64 1.93 2br8G1 LEU 5 HG 0.01 -0.14 -0.14 -0.04 1.64 1.34 2br8G1 LEU 5 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 2br8G1 LEU 5 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2br8G1 PRO 6 HA 0.01 0.06 0.34 -0.51 4.44 4.34 2br8G1 PRO 6 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 2br8G1 PRO 6 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2br8G1 PRO 6 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 2br8G1 PRO 6 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 2br8G1 PRO 6 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2br8G1 PRO 6 HD3 0.01 0.35 0.08 -0.04 3.65 4.04 2br8G1 PRO 7 HA 0.01 0.06 0.48 -0.51 4.44 4.48 2br8G1 PRO 7 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 2br8G1 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2br8G1 PRO 7 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 2br8G1 PRO 7 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 2br8G1 PRO 7 HD2 0.01 0.09 -0.01 -0.04 3.68 3.73 2br8G1 PRO 7 HD3 0.01 0.13 0.07 -0.04 3.65 3.82 2br8G1 CYS 8 H 0.02 0.35 -0.38 -0.55 8.50 7.94 2br8G1 CYS 8 HA 0.02 0.05 0.46 -0.75 4.58 4.35 2br8G1 CYS 8 HB2 0.02 -0.09 0.08 -0.04 2.97 2.94 2br8G1 CYS 8 HB3 0.03 0.47 0.23 -0.04 2.97 3.66 2br8G1 ALA 9 H 0.03 0.56 0.04 -0.55 8.40 8.48 2br8G1 ALA 9 HA 0.05 0.01 0.33 -0.75 4.34 3.98 2br8G1 ALA 9 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2br8G1 LEU 10 H 0.02 0.73 -0.18 -0.55 8.37 8.39 2br8G1 LEU 10 HA 0.02 0.00 0.27 -0.75 4.35 3.88 2br8G1 LEU 10 HB2 0.01 0.09 0.09 -0.04 1.64 1.79 2br8G1 LEU 10 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.49 2br8G1 LEU 10 HG 0.01 0.00 -0.04 -0.04 1.64 1.57 2br8G1 LEU 10 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2br8G1 LEU 10 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2br8G1 ASN 11 H 0.02 0.36 -0.33 -0.55 8.53 8.03 2br8G1 ASN 11 HA 0.01 0.05 0.64 -0.75 4.76 4.71 2br8G1 ASN 11 HB2 0.01 0.17 0.19 -0.04 2.88 3.21 2br8G1 ASN 11 HB3 0.01 -0.08 0.06 -0.04 2.79 2.73 2br8G1 ASN 11 HD21 0.01 -0.09 0.01 -0.04 7.03 6.91 2br8G1 ASN 11 HD22 0.01 0.29 0.09 -0.04 7.74 8.09 2br8G1 ASN 12 H 0.04 0.44 -0.40 -0.55 8.53 8.06 2br8G1 ASN 12 HA 0.04 0.11 0.84 -0.75 4.76 5.00 2br8G1 ASN 12 HB2 0.12 0.07 0.10 -0.04 2.88 3.13 2br8G1 ASN 12 HB3 0.11 -0.16 0.12 -0.04 2.79 2.82 2br8G1 ASN 12 HD21 -0.00 -0.06 -0.10 -0.04 7.03 6.82 2br8G1 ASN 12 HD22 0.03 0.40 -0.03 -0.04 7.74 8.09 2br8G1 PRO 13 HA 0.03 0.14 0.39 -0.51 4.44 4.49 2br8G1 PRO 13 HB2 0.02 -0.05 0.02 -0.04 2.28 2.23 2br8G1 PRO 13 HB3 0.02 0.02 0.05 -0.04 2.02 2.06 2br8G1 PRO 13 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 2br8G1 PRO 13 HG3 0.02 0.27 0.05 -0.04 2.03 2.32 2br8G1 PRO 13 HD2 0.03 -0.01 0.04 -0.04 3.68 3.70 2br8G1 PRO 13 HD3 0.03 0.20 -0.78 -0.04 3.65 3.05 2br8G1 LYS 14 H 0.05 0.13 -0.09 -0.55 8.42 7.95 2br8G1 LYS 14 HA 0.03 0.13 0.47 -0.75 4.32 4.19 2br8G1 LYS 14 HB2 0.05 -0.03 0.08 -0.04 1.87 1.92 2br8G1 LYS 14 HB3 0.04 0.03 -0.03 -0.04 1.79 1.80 2br8G1 LYS 14 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 2br8G1 LYS 14 HG3 0.02 -0.02 0.00 -0.04 1.46 1.43 2br8G1 LYS 14 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2br8G1 LYS 14 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 2br8G1 LYS 14 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2br8G1 LYS 14 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2br8G1 TYR 15 H 0.17 0.04 -0.23 -0.55 8.29 7.71 2br8G1 TYR 15 HA 0.00 0.06 0.49 -0.75 4.56 4.36 2br8G1 TYR 15 HB2 0.00 -0.06 0.06 -0.04 3.06 3.02 2br8G1 TYR 15 HB3 0.00 0.11 0.03 -0.04 2.98 3.08 2br8G1 TYR 15 HD2 0.00 0.03 -0.06 -0.04 7.15 7.08 2br8G1 TYR 15 HE2 0.00 -0.07 -0.01 -0.04 6.85 6.73 2br8G1 CYS 16 H 0.06 0.29 -0.39 -0.55 8.50 7.92 2br8G1 CYS 16 HA -0.17 0.13 0.63 -0.75 4.58 4.42 2br8G1 CYS 16 HB2 0.04 0.26 0.08 -0.04 2.97 3.32 2br8G1 CYS 16 HB3 -0.01 -0.04 0.05 -0.04 2.97 2.93