============================================================================= 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 34.557 23.340 14.108 -99.200 -91.000 TYR 22 0.840 39.318 26.768 21.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2glgA48 CYS 1 HA -0.01 -0.06 0.13 -0.75 4.58 3.89 2glgA48 CYS 1 HB2 -0.01 -0.13 -0.12 -0.04 2.97 2.67 2glgA48 CYS 1 HB3 -0.01 0.04 -0.00 -0.04 2.97 2.95 2glgA48 SER 2 H -0.01 0.01 0.05 -0.55 8.46 7.96 2glgA48 SER 2 HA -0.00 0.19 0.58 -0.75 4.49 4.50 2glgA48 SER 2 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 2glgA48 SER 2 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 2glgA48 ASN 3 H -0.00 0.01 0.10 -0.55 8.53 8.09 2glgA48 ASN 3 HA -0.00 0.31 0.72 -0.75 4.76 5.03 2glgA48 ASN 3 HB2 -0.00 -0.03 0.16 -0.04 2.88 2.97 2glgA48 ASN 3 HB3 -0.00 0.16 -0.10 -0.04 2.79 2.81 2glgA48 ASN 3 HD21 -0.00 0.12 -0.04 -0.04 7.03 7.07 2glgA48 ASN 3 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 2glgA48 LEU 4 H -0.00 0.23 0.14 -0.55 8.37 8.19 2glgA48 LEU 4 HA -0.00 0.14 0.40 -0.75 4.35 4.14 2glgA48 LEU 4 HB2 -0.00 -0.03 0.17 -0.04 1.64 1.73 2glgA48 LEU 4 HB3 -0.00 0.06 0.06 -0.04 1.64 1.72 2glgA48 LEU 4 HG -0.00 -0.01 0.11 -0.04 1.64 1.69 2glgA48 LEU 4 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 2glgA48 LEU 4 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2glgA48 SER 5 H -0.00 0.14 -0.03 -0.55 8.46 8.02 2glgA48 SER 5 HA -0.00 0.11 0.40 -0.75 4.49 4.24 2glgA48 SER 5 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2glgA48 SER 5 HB3 -0.00 0.07 0.03 -0.04 3.93 3.99 2glgA48 THR 6 H -0.00 0.06 -0.23 -0.55 8.28 7.56 2glgA48 THR 6 HA -0.00 0.10 0.53 -0.75 4.39 4.26 2glgA48 THR 6 HB -0.00 0.07 0.10 -0.04 4.32 4.45 2glgA48 THR 6 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 2glgA48 CYS 7 H -0.00 0.43 -0.29 -0.55 8.50 8.09 2glgA48 CYS 7 HA -0.01 0.06 0.44 -0.75 4.58 4.31 2glgA48 CYS 7 HB2 -0.00 0.14 0.06 -0.04 2.97 3.13 2glgA48 CYS 7 HB3 -0.00 0.03 0.05 -0.04 2.97 3.00 2glgA48 VAL 8 H -0.00 0.50 -0.04 -0.55 8.24 8.15 2glgA48 VAL 8 HA -0.00 0.05 0.50 -0.75 4.13 3.93 2glgA48 VAL 8 HB -0.00 0.07 0.20 -0.04 2.12 2.35 2glgA48 VAL 8 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 2glgA48 VAL 8 HG23 0.00 0.04 0.03 -0.04 0.95 0.99 2glgA48 LEU 9 H -0.00 0.63 0.01 -0.55 8.37 8.47 2glgA48 LEU 9 HA 0.00 0.01 0.41 -0.75 4.35 4.02 2glgA48 LEU 9 HB2 -0.00 0.05 0.15 -0.04 1.64 1.79 2glgA48 LEU 9 HB3 -0.00 0.06 0.14 -0.04 1.64 1.80 2glgA48 LEU 9 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 2glgA48 LEU 9 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2glgA48 LEU 9 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 2glgA48 GLY 10 H -0.00 0.43 -0.41 -0.55 8.43 7.89 2glgA48 GLY 10 HA2 -0.01 0.00 0.39 -0.51 4.01 3.88 2glgA48 GLY 10 HA3 -0.01 0.11 0.33 -0.51 4.01 3.92 2glgA48 LYS 11 H -0.00 0.59 -0.04 -0.55 8.42 8.41 2glgA48 LYS 11 HA -0.01 0.01 0.51 -0.75 4.32 4.08 2glgA48 LYS 11 HB2 -0.00 0.10 0.28 -0.04 1.87 2.21 2glgA48 LYS 11 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 2glgA48 LYS 11 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 2glgA48 LYS 11 HG3 -0.00 0.11 0.08 -0.04 1.46 1.61 2glgA48 LYS 11 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2glgA48 LYS 11 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 2glgA48 LYS 11 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2glgA48 LYS 11 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2glgA48 LEU 12 H 0.00 0.66 -0.07 -0.55 8.37 8.41 2glgA48 LEU 12 HA 0.01 -0.00 0.40 -0.75 4.35 4.00 2glgA48 LEU 12 HB2 0.00 0.11 0.18 -0.04 1.64 1.90 2glgA48 LEU 12 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 2glgA48 LEU 12 HG 0.00 0.11 0.05 -0.04 1.64 1.77 2glgA48 LEU 12 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2glgA48 LEU 12 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 2glgA48 SER 13 H 0.00 0.57 -0.19 -0.55 8.46 8.29 2glgA48 SER 13 HA 0.01 -0.03 0.45 -0.75 4.49 4.17 2glgA48 SER 13 HB2 -0.01 0.14 0.19 -0.04 3.95 4.23 2glgA48 SER 13 HB3 0.01 -0.07 0.07 -0.04 3.93 3.91 2glgA48 GLN 14 H -0.00 0.53 -0.21 -0.55 8.47 8.25 2glgA48 GLN 14 HA -0.01 -0.01 0.50 -0.75 4.36 4.08 2glgA48 GLN 14 HB2 -0.03 0.09 0.16 -0.04 2.15 2.32 2glgA48 GLN 14 HB3 -0.01 0.11 0.22 -0.04 2.02 2.30 2glgA48 GLN 14 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 2glgA48 GLN 14 HG3 -0.02 -0.05 -0.04 -0.04 2.39 2.24 2glgA48 GLN 14 HE21 -0.04 0.00 0.00 -0.04 6.97 6.89 2glgA48 GLN 14 HE22 -0.10 -0.00 0.00 -0.04 7.69 7.55 2glgA48 GLU 15 H 0.01 0.64 -0.01 -0.55 8.60 8.69 2glgA48 GLU 15 HA 0.00 0.00 0.48 -0.75 4.29 4.02 2glgA48 GLU 15 HB2 0.01 0.11 0.18 -0.04 2.09 2.35 2glgA48 GLU 15 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 2glgA48 GLU 15 HG2 0.01 0.18 0.03 -0.04 2.34 2.52 2glgA48 GLU 15 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2glgA48 LEU 16 H 0.01 0.58 -0.12 -0.55 8.37 8.30 2glgA48 LEU 16 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 2glgA48 LEU 16 HB2 0.02 0.16 0.20 -0.04 1.64 1.97 2glgA48 LEU 16 HB3 0.00 -0.05 0.05 -0.04 1.64 1.59 2glgA48 LEU 16 HG 0.01 0.15 0.06 -0.04 1.64 1.82 2glgA48 LEU 16 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 2glgA48 LEU 16 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 2glgA48 HIS 17 H 0.08 0.60 -0.11 -0.55 8.41 8.43 2glgA48 HIS 17 HA -0.06 -0.02 0.44 -0.75 4.63 4.23 2glgA48 HIS 17 HB2 -0.04 0.11 0.17 -0.04 3.26 3.45 2glgA48 HIS 17 HB3 -0.07 0.10 0.18 -0.04 3.20 3.37 2glgA48 HIS 17 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.92 2glgA48 HIS 17 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.66 2glgA48 LYS 18 H -0.03 0.59 -0.18 -0.55 8.42 8.24 2glgA48 LYS 18 HA -0.41 -0.01 0.46 -0.75 4.32 3.60 2glgA48 LYS 18 HB2 -0.13 0.17 0.26 -0.04 1.87 2.13 2glgA48 LYS 18 HB3 -0.59 -0.07 0.05 -0.04 1.79 1.15 2glgA48 LYS 18 HG2 -0.13 -0.05 0.05 -0.04 1.46 1.28 2glgA48 LYS 18 HG3 -0.05 0.16 0.05 -0.04 1.46 1.57 2glgA48 LYS 18 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2glgA48 LYS 18 HD3 0.11 -0.03 0.02 -0.04 1.68 1.74 2glgA48 LYS 18 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2glgA48 LYS 18 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 2glgA48 LEU 19 H -0.12 0.63 -0.02 -0.55 8.37 8.31 2glgA48 LEU 19 HA 0.03 -0.03 0.40 -0.75 4.35 3.99 2glgA48 LEU 19 HB2 -0.03 0.14 0.22 -0.04 1.64 1.93 2glgA48 LEU 19 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2glgA48 LEU 19 HG 0.02 0.20 0.10 -0.04 1.64 1.91 2glgA48 LEU 19 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 2glgA48 LEU 19 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 2glgA48 GLN 20 H -0.12 0.69 -0.07 -0.55 8.47 8.43 2glgA48 GLN 20 HA -0.07 -0.02 0.42 -0.75 4.36 3.94 2glgA48 GLN 20 HB2 -0.26 0.12 0.17 -0.04 2.15 2.14 2glgA48 GLN 20 HB3 -0.16 -0.05 0.05 -0.04 2.02 1.82 2glgA48 GLN 20 HG2 -0.07 -0.05 0.05 -0.04 2.40 2.29 2glgA48 GLN 20 HG3 -0.08 0.15 0.05 -0.04 2.39 2.47 2glgA48 GLN 20 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.88 2glgA48 GLN 20 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.59 2glgA48 THR 21 H -0.23 0.50 -0.27 -0.55 8.28 7.73 2glgA48 THR 21 HA -0.09 0.01 0.56 -0.75 4.39 4.12 2glgA48 THR 21 HB -0.31 0.09 0.24 -0.04 4.32 4.31 2glgA48 THR 21 HG23 -0.00 -0.03 0.00 -0.04 1.22 1.15 2glgA48 TYR 22 H -0.23 0.81 0.15 -0.55 8.29 8.47 2glgA48 TYR 22 HA -0.00 -0.05 0.39 -0.75 4.56 4.15 2glgA48 TYR 22 HB2 -0.00 0.09 0.14 -0.04 3.06 3.24 2glgA48 TYR 22 HB3 -0.00 -0.06 0.08 -0.04 2.98 2.96 2glgA48 TYR 22 HD2 0.00 -0.05 -0.06 -0.04 7.15 7.01 2glgA48 TYR 22 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.79 2glgA48 LEU 23 H 0.05 0.58 -0.31 -0.55 8.37 8.14 2glgA48 LEU 23 HA 0.04 -0.00 0.42 -0.75 4.35 4.06 2glgA48 LEU 23 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 2glgA48 LEU 23 HB3 -0.01 0.16 0.14 -0.04 1.64 1.90 2glgA48 LEU 23 HG 0.01 -0.03 -0.07 -0.04 1.64 1.50 2glgA48 LEU 23 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2glgA48 LEU 23 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 2glgA48 ALA 24 H 0.01 0.42 -0.12 -0.55 8.40 8.17 2glgA48 ALA 24 HA 0.01 0.02 0.53 -0.75 4.34 4.15 2glgA48 ALA 24 HB3 -0.00 0.04 0.17 -0.04 1.41 1.58 2glgA48 THR 25 H 0.06 0.59 0.01 -0.55 8.28 8.39 2glgA48 THR 25 HA 0.03 0.01 0.35 -0.75 4.39 4.03 2glgA48 THR 25 HB 0.10 0.08 0.11 -0.04 4.32 4.57 2glgA48 THR 25 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 2glgA48 ASN 26 H 0.05 0.70 -0.16 -0.55 8.53 8.58 2glgA48 ASN 26 HA 0.01 -0.06 0.49 -0.75 4.76 4.44 2glgA48 ASN 26 HB2 0.02 0.02 0.14 -0.04 2.88 3.02 2glgA48 ASN 26 HB3 0.03 0.15 0.24 -0.04 2.79 3.17 2glgA48 ASN 26 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 2glgA48 ASN 26 HD22 0.00 0.00 -0.03 -0.04 7.74 7.68 2glgA48 THR 27 H 0.02 0.52 -0.03 -0.55 8.28 8.23 2glgA48 THR 27 HA 0.01 0.02 0.42 -0.75 4.39 4.08 2glgA48 THR 27 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 2glgA48 THR 27 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 2glgA48 GLY 28 H 0.01 0.46 -0.15 -0.55 8.43 8.21 2glgA48 GLY 28 HA2 0.00 0.11 0.64 -0.51 4.01 4.25 2glgA48 GLY 28 HA3 0.01 -0.00 0.28 -0.51 4.01 3.79 2glgA48 SER 29 H 0.01 0.36 0.10 -0.55 8.46 8.38 2glgA48 SER 29 HA 0.00 0.14 0.83 -0.75 4.49 4.72 2glgA48 SER 29 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 2glgA48 SER 29 HB3 0.01 -0.04 0.07 -0.04 3.93 3.92 2glgA48 GLY 30 H 0.00 0.42 0.35 -0.55 8.43 8.65 2glgA48 GLY 30 HA2 -0.01 0.05 0.48 -0.51 4.01 4.02 2glgA48 GLY 30 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.77 2glgA48 THR 31 H 0.00 0.63 0.21 -0.55 8.28 8.57 2glgA48 THR 31 HA -0.00 -0.03 0.42 -0.75 4.39 4.02 2glgA48 THR 31 HB -0.00 -0.06 -0.02 -0.04 4.32 4.21 2glgA48 THR 31 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.14 2glgA48 PRO 32 HA -0.00 0.07 0.25 -0.51 4.44 4.25 2glgA48 PRO 32 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 2glgA48 PRO 32 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.93 2glgA48 PRO 32 HG2 0.00 0.14 -0.15 -0.04 2.03 1.98 2glgA48 PRO 32 HG3 0.00 0.10 -0.14 -0.04 2.03 1.95 2glgA48 PRO 32 HD2 0.00 -0.03 -0.76 -0.04 3.68 2.85 2glgA48 PRO 32 HD3 0.00 0.12 -0.18 -0.04 3.65 3.55