============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 17 0.900 36.024 21.732 13.732 -99.200 -91.000 TYR 22 0.840 38.962 27.349 22.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2glgA88 CYS 1 HA 0.00 -0.09 0.20 -0.75 4.58 3.94 2glgA88 CYS 1 HB2 0.00 -0.08 -0.04 -0.04 2.97 2.81 2glgA88 CYS 1 HB3 0.00 0.02 0.03 -0.04 2.97 2.98 2glgA88 SER 2 H 0.00 0.07 0.06 -0.55 8.46 8.05 2glgA88 SER 2 HA 0.00 0.06 0.30 -0.75 4.49 4.10 2glgA88 SER 2 HB2 0.00 -0.14 0.16 -0.04 3.95 3.93 2glgA88 SER 2 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2glgA88 ASN 3 H 0.00 0.08 0.05 -0.55 8.53 8.12 2glgA88 ASN 3 HA 0.00 0.25 0.83 -0.75 4.76 5.09 2glgA88 ASN 3 HB2 0.00 -0.07 0.11 -0.04 2.88 2.89 2glgA88 ASN 3 HB3 0.00 0.13 -0.05 -0.04 2.79 2.83 2glgA88 ASN 3 HD21 -0.00 0.10 -0.03 -0.04 7.03 7.05 2glgA88 ASN 3 HD22 -0.00 0.02 0.00 -0.04 7.74 7.73 2glgA88 LEU 4 H 0.00 0.21 0.15 -0.55 8.37 8.19 2glgA88 LEU 4 HA 0.00 0.14 0.44 -0.75 4.35 4.18 2glgA88 LEU 4 HB2 0.00 -0.03 0.16 -0.04 1.64 1.73 2glgA88 LEU 4 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 2glgA88 LEU 4 HG 0.00 0.02 0.07 -0.04 1.64 1.69 2glgA88 LEU 4 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2glgA88 LEU 4 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86 2glgA88 SER 5 H 0.00 0.11 -0.01 -0.55 8.46 8.02 2glgA88 SER 5 HA 0.00 0.10 0.31 -0.75 4.49 4.14 2glgA88 SER 5 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.93 2glgA88 SER 5 HB3 -0.00 0.08 0.04 -0.04 3.93 4.01 2glgA88 THR 6 H -0.00 0.07 -0.22 -0.55 8.28 7.58 2glgA88 THR 6 HA -0.00 0.11 0.59 -0.75 4.39 4.34 2glgA88 THR 6 HB -0.00 0.04 0.03 -0.04 4.32 4.35 2glgA88 THR 6 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 2glgA88 CYS 7 H 0.00 0.28 -0.12 -0.55 8.50 8.12 2glgA88 CYS 7 HA 0.00 0.00 0.32 -0.75 4.58 4.15 2glgA88 CYS 7 HB2 0.00 0.01 0.09 -0.04 2.97 3.03 2glgA88 CYS 7 HB3 0.00 0.05 0.12 -0.04 2.97 3.10 2glgA88 VAL 8 H 0.00 0.65 -0.15 -0.55 8.24 8.19 2glgA88 VAL 8 HA 0.01 0.04 0.46 -0.75 4.13 3.88 2glgA88 VAL 8 HB 0.00 0.10 0.09 -0.04 2.12 2.27 2glgA88 VAL 8 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2glgA88 VAL 8 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 2glgA88 LEU 9 H 0.00 0.31 -0.09 -0.55 8.37 8.04 2glgA88 LEU 9 HA 0.00 0.02 0.46 -0.75 4.35 4.08 2glgA88 LEU 9 HB2 -0.00 0.09 0.24 -0.04 1.64 1.93 2glgA88 LEU 9 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 2glgA88 LEU 9 HG 0.00 0.03 0.12 -0.04 1.64 1.76 2glgA88 LEU 9 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 2glgA88 LEU 9 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2glgA88 GLY 10 H -0.00 0.67 -0.01 -0.55 8.43 8.54 2glgA88 GLY 10 HA2 -0.00 -0.00 0.37 -0.51 4.01 3.86 2glgA88 GLY 10 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 2glgA88 LYS 11 H 0.00 0.51 -0.20 -0.55 8.42 8.17 2glgA88 LYS 11 HA 0.01 -0.01 0.49 -0.75 4.32 4.06 2glgA88 LYS 11 HB2 0.01 0.15 0.24 -0.04 1.87 2.23 2glgA88 LYS 11 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 2glgA88 LYS 11 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 2glgA88 LYS 11 HG3 0.01 0.06 0.11 -0.04 1.46 1.59 2glgA88 LYS 11 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 2glgA88 LYS 11 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2glgA88 LYS 11 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2glgA88 LYS 11 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 2glgA88 LEU 12 H 0.01 0.60 -0.04 -0.55 8.37 8.39 2glgA88 LEU 12 HA 0.02 -0.03 0.39 -0.75 4.35 3.98 2glgA88 LEU 12 HB2 0.01 0.05 0.16 -0.04 1.64 1.81 2glgA88 LEU 12 HB3 0.01 0.10 0.21 -0.04 1.64 1.92 2glgA88 LEU 12 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 2glgA88 LEU 12 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2glgA88 LEU 12 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2glgA88 SER 13 H 0.01 0.69 -0.05 -0.55 8.46 8.56 2glgA88 SER 13 HA 0.01 -0.01 0.43 -0.75 4.49 4.16 2glgA88 SER 13 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 2glgA88 SER 13 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.85 2glgA88 GLN 14 H 0.01 0.55 -0.10 -0.55 8.47 8.39 2glgA88 GLN 14 HA 0.06 0.01 0.56 -0.75 4.36 4.24 2glgA88 GLN 14 HB2 0.02 0.04 0.15 -0.04 2.15 2.31 2glgA88 GLN 14 HB3 0.02 0.09 0.18 -0.04 2.02 2.27 2glgA88 GLN 14 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 2glgA88 GLN 14 HG3 0.03 -0.04 -0.06 -0.04 2.39 2.28 2glgA88 GLN 14 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2glgA88 GLN 14 HE22 0.09 0.01 0.01 -0.04 7.69 7.76 2glgA88 GLU 15 H 0.03 0.74 0.04 -0.55 8.60 8.87 2glgA88 GLU 15 HA 0.04 0.00 0.45 -0.75 4.29 4.03 2glgA88 GLU 15 HB2 0.03 0.07 0.14 -0.04 2.09 2.30 2glgA88 GLU 15 HB3 0.05 -0.04 0.07 -0.04 1.99 2.02 2glgA88 GLU 15 HG2 0.03 0.15 -0.00 -0.04 2.34 2.48 2glgA88 GLU 15 HG3 0.03 -0.03 0.00 -0.04 2.34 2.30 2glgA88 LEU 16 H 0.04 0.69 -0.06 -0.55 8.37 8.50 2glgA88 LEU 16 HA 0.05 -0.00 0.44 -0.75 4.35 4.08 2glgA88 LEU 16 HB2 0.04 0.13 0.17 -0.04 1.64 1.94 2glgA88 LEU 16 HB3 0.04 -0.05 0.07 -0.04 1.64 1.65 2glgA88 LEU 16 HG 0.03 0.16 0.08 -0.04 1.64 1.87 2glgA88 LEU 16 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2glgA88 LEU 16 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2glgA88 HIS 17 H 0.12 0.43 -0.28 -0.55 8.41 8.13 2glgA88 HIS 17 HA -0.02 -0.00 0.44 -0.75 4.63 4.30 2glgA88 HIS 17 HB2 -0.02 0.14 0.20 -0.04 3.26 3.55 2glgA88 HIS 17 HB3 -0.03 0.10 0.21 -0.04 3.20 3.44 2glgA88 HIS 17 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 2glgA88 HIS 17 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.70 2glgA88 LYS 18 H 0.02 0.62 -0.07 -0.55 8.42 8.43 2glgA88 LYS 18 HA -0.29 -0.03 0.36 -0.75 4.32 3.60 2glgA88 LYS 18 HB2 0.00 0.18 0.22 -0.04 1.87 2.24 2glgA88 LYS 18 HB3 -0.24 -0.06 0.07 -0.04 1.79 1.52 2glgA88 LYS 18 HG2 -0.15 -0.05 0.05 -0.04 1.46 1.26 2glgA88 LYS 18 HG3 -0.04 0.15 0.06 -0.04 1.46 1.59 2glgA88 LYS 18 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2glgA88 LYS 18 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 2glgA88 LYS 18 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2glgA88 LYS 18 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 2glgA88 LEU 19 H 0.03 0.48 -0.26 -0.55 8.37 8.07 2glgA88 LEU 19 HA 0.22 -0.02 0.43 -0.75 4.35 4.23 2glgA88 LEU 19 HB2 0.05 0.21 0.20 -0.04 1.64 2.06 2glgA88 LEU 19 HB3 0.07 -0.06 0.07 -0.04 1.64 1.68 2glgA88 LEU 19 HG 0.09 0.20 0.07 -0.04 1.64 1.95 2glgA88 LEU 19 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 2glgA88 LEU 19 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 2glgA88 GLN 20 H -0.01 0.46 -0.14 -0.55 8.47 8.23 2glgA88 GLN 20 HA -0.00 -0.02 0.40 -0.75 4.36 3.99 2glgA88 GLN 20 HB2 -0.11 0.17 0.22 -0.04 2.15 2.39 2glgA88 GLN 20 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.99 2glgA88 GLN 20 HG2 0.04 -0.05 0.06 -0.04 2.40 2.40 2glgA88 GLN 20 HG3 0.05 0.20 0.12 -0.04 2.39 2.72 2glgA88 GLN 20 HE21 0.05 -0.02 0.02 -0.04 6.97 6.98 2glgA88 GLN 20 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 2glgA88 THR 21 H -0.22 0.51 -0.14 -0.55 8.28 7.89 2glgA88 THR 21 HA -0.15 -0.01 0.40 -0.75 4.39 3.87 2glgA88 THR 21 HB -0.46 0.11 0.19 -0.04 4.32 4.12 2glgA88 THR 21 HG23 -0.20 -0.02 -0.02 -0.04 1.22 0.95 2glgA88 TYR 22 H -0.20 0.71 0.06 -0.55 8.29 8.31 2glgA88 TYR 22 HA -0.02 -0.02 0.47 -0.75 4.56 4.23 2glgA88 TYR 22 HB2 -0.02 0.10 0.18 -0.04 3.06 3.29 2glgA88 TYR 22 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.94 2glgA88 TYR 22 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.02 2glgA88 TYR 22 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2glgA88 LEU 23 H 0.09 0.65 -0.11 -0.55 8.37 8.45 2glgA88 LEU 23 HA 0.04 -0.01 0.48 -0.75 4.35 4.11 2glgA88 LEU 23 HB2 0.03 0.17 0.18 -0.04 1.64 1.98 2glgA88 LEU 23 HB3 0.02 -0.04 0.04 -0.04 1.64 1.63 2glgA88 LEU 23 HG 0.03 -0.04 0.06 -0.04 1.64 1.64 2glgA88 LEU 23 HD13 0.06 0.01 0.00 -0.04 0.93 0.96 2glgA88 LEU 23 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 2glgA88 ALA 24 H -0.00 0.56 -0.14 -0.55 8.40 8.28 2glgA88 ALA 24 HA 0.00 0.00 0.44 -0.75 4.34 4.03 2glgA88 ALA 24 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 2glgA88 THR 25 H 0.01 0.65 0.02 -0.55 8.28 8.41 2glgA88 THR 25 HA 0.01 -0.01 0.40 -0.75 4.39 4.03 2glgA88 THR 25 HB 0.07 0.14 0.18 -0.04 4.32 4.67 2glgA88 THR 25 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 2glgA88 ASN 26 H 0.04 0.51 -0.24 -0.55 8.53 8.29 2glgA88 ASN 26 HA 0.02 -0.07 0.48 -0.75 4.76 4.43 2glgA88 ASN 26 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 2glgA88 ASN 26 HB3 0.02 0.15 0.21 -0.04 2.79 3.13 2glgA88 ASN 26 HD21 0.01 0.05 -0.09 -0.04 7.03 6.95 2glgA88 ASN 26 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.63 2glgA88 THR 27 H 0.01 0.54 -0.07 -0.55 8.28 8.22 2glgA88 THR 27 HA 0.01 -0.01 0.31 -0.75 4.39 3.94 2glgA88 THR 27 HB 0.00 0.09 0.20 -0.04 4.32 4.57 2glgA88 THR 27 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 2glgA88 GLY 28 H 0.01 0.49 -0.08 -0.55 8.43 8.29 2glgA88 GLY 28 HA2 0.00 0.07 0.54 -0.51 4.01 4.11 2glgA88 GLY 28 HA3 0.00 -0.03 0.31 -0.51 4.01 3.78 2glgA88 SER 29 H 0.01 0.45 0.05 -0.55 8.46 8.42 2glgA88 SER 29 HA 0.00 0.12 0.81 -0.75 4.49 4.67 2glgA88 SER 29 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 2glgA88 SER 29 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 2glgA88 GLY 30 H 0.01 0.33 0.28 -0.55 8.43 8.51 2glgA88 GLY 30 HA2 0.01 0.00 0.40 -0.51 4.01 3.91 2glgA88 GLY 30 HA3 0.01 -0.07 0.40 -0.51 4.01 3.84 2glgA88 THR 31 H 0.01 0.63 0.06 -0.55 8.28 8.42 2glgA88 THR 31 HA 0.00 0.02 0.56 -0.75 4.39 4.22 2glgA88 THR 31 HB 0.00 0.12 0.07 -0.04 4.32 4.48 2glgA88 THR 31 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.07 2glgA88 PRO 32 HA 0.00 0.02 0.19 -0.51 4.44 4.14 2glgA88 PRO 32 HB2 0.00 0.07 0.01 -0.04 2.28 2.32 2glgA88 PRO 32 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 2glgA88 PRO 32 HG2 0.00 0.20 -0.14 -0.04 2.03 2.05 2glgA88 PRO 32 HG3 0.00 -0.03 -0.03 -0.04 2.03 1.94 2glgA88 PRO 32 HD2 0.00 0.07 -0.55 -0.04 3.68 3.16 2glgA88 PRO 32 HD3 0.00 0.13 -0.08 -0.04 3.65 3.66