============================================================================= 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 34.939 24.598 15.447 -99.200 -91.000 TYR 22 0.840 40.506 28.018 24.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2glgA12 CYS 1 HA -0.01 -0.04 0.14 -0.75 4.58 3.92 2glgA12 CYS 1 HB2 -0.01 -0.15 -0.06 -0.04 2.97 2.71 2glgA12 CYS 1 HB3 -0.01 0.05 0.01 -0.04 2.97 2.98 2glgA12 SER 2 H -0.00 0.02 0.07 -0.55 8.46 8.00 2glgA12 SER 2 HA -0.00 0.19 0.56 -0.75 4.49 4.49 2glgA12 SER 2 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2glgA12 SER 2 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 2glgA12 ASN 3 H -0.00 0.06 0.07 -0.55 8.53 8.11 2glgA12 ASN 3 HA -0.00 0.25 0.42 -0.75 4.76 4.68 2glgA12 ASN 3 HB2 -0.00 -0.07 0.19 -0.04 2.88 2.96 2glgA12 ASN 3 HB3 -0.00 0.25 -0.05 -0.04 2.79 2.95 2glgA12 ASN 3 HD21 -0.00 0.14 -0.07 -0.04 7.03 7.06 2glgA12 ASN 3 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.68 2glgA12 LEU 4 H -0.00 0.23 0.13 -0.55 8.37 8.18 2glgA12 LEU 4 HA -0.00 0.14 0.43 -0.75 4.35 4.17 2glgA12 LEU 4 HB2 -0.00 0.08 0.17 -0.04 1.64 1.85 2glgA12 LEU 4 HB3 -0.00 -0.07 0.18 -0.04 1.64 1.71 2glgA12 LEU 4 HG 0.00 -0.01 -0.09 -0.04 1.64 1.50 2glgA12 LEU 4 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 2glgA12 LEU 4 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2glgA12 SER 5 H -0.00 0.14 -0.03 -0.55 8.46 8.02 2glgA12 SER 5 HA 0.00 0.10 0.35 -0.75 4.49 4.19 2glgA12 SER 5 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2glgA12 SER 5 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 2glgA12 THR 6 H -0.00 0.06 -0.23 -0.55 8.28 7.55 2glgA12 THR 6 HA -0.00 0.09 0.46 -0.75 4.39 4.19 2glgA12 THR 6 HB -0.00 0.08 0.09 -0.04 4.32 4.44 2glgA12 THR 6 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2glgA12 CYS 7 H -0.00 0.45 -0.21 -0.55 8.50 8.19 2glgA12 CYS 7 HA -0.01 0.06 0.45 -0.75 4.58 4.33 2glgA12 CYS 7 HB2 -0.00 0.17 0.15 -0.04 2.97 3.25 2glgA12 CYS 7 HB3 -0.00 0.01 0.03 -0.04 2.97 2.96 2glgA12 VAL 8 H -0.00 0.56 -0.01 -0.55 8.24 8.24 2glgA12 VAL 8 HA 0.00 0.03 0.48 -0.75 4.13 3.89 2glgA12 VAL 8 HB 0.00 0.05 0.20 -0.04 2.12 2.33 2glgA12 VAL 8 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2glgA12 VAL 8 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2glgA12 LEU 9 H -0.00 0.70 0.04 -0.55 8.37 8.56 2glgA12 LEU 9 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 2glgA12 LEU 9 HB2 -0.00 0.05 0.16 -0.04 1.64 1.80 2glgA12 LEU 9 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 2glgA12 LEU 9 HG 0.00 0.07 0.08 -0.04 1.64 1.75 2glgA12 LEU 9 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.79 2glgA12 LEU 9 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 2glgA12 GLY 10 H -0.00 0.48 -0.34 -0.55 8.43 8.02 2glgA12 GLY 10 HA2 -0.01 0.00 0.43 -0.51 4.01 3.91 2glgA12 GLY 10 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 2glgA12 LYS 11 H -0.00 0.54 -0.02 -0.55 8.42 8.38 2glgA12 LYS 11 HA -0.00 0.02 0.52 -0.75 4.32 4.10 2glgA12 LYS 11 HB2 0.00 0.10 0.24 -0.04 1.87 2.17 2glgA12 LYS 11 HB3 0.00 -0.05 0.07 -0.04 1.79 1.78 2glgA12 LYS 11 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.45 2glgA12 LYS 11 HG3 -0.00 0.16 0.11 -0.04 1.46 1.69 2glgA12 LYS 11 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2glgA12 LYS 11 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2glgA12 LYS 11 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2glgA12 LYS 11 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2glgA12 LEU 12 H 0.00 0.71 0.00 -0.55 8.37 8.54 2glgA12 LEU 12 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 2glgA12 LEU 12 HB2 0.01 0.09 0.15 -0.04 1.64 1.84 2glgA12 LEU 12 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2glgA12 LEU 12 HG 0.01 0.10 0.04 -0.04 1.64 1.74 2glgA12 LEU 12 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2glgA12 LEU 12 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2glgA12 SER 13 H 0.00 0.55 -0.26 -0.55 8.46 8.21 2glgA12 SER 13 HA 0.03 -0.02 0.48 -0.75 4.49 4.21 2glgA12 SER 13 HB2 -0.01 0.15 0.19 -0.04 3.95 4.24 2glgA12 SER 13 HB3 0.00 -0.07 0.07 -0.04 3.93 3.88 2glgA12 GLN 14 H -0.00 0.52 -0.13 -0.55 8.47 8.32 2glgA12 GLN 14 HA 0.01 0.01 0.55 -0.75 4.36 4.18 2glgA12 GLN 14 HB2 -0.03 0.05 0.16 -0.04 2.15 2.29 2glgA12 GLN 14 HB3 -0.00 0.11 0.20 -0.04 2.02 2.29 2glgA12 GLN 14 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.36 2glgA12 GLN 14 HG3 0.01 -0.04 -0.06 -0.04 2.39 2.26 2glgA12 GLN 14 HE21 -0.05 0.01 0.01 -0.04 6.97 6.90 2glgA12 GLN 14 HE22 -0.10 -0.01 0.01 -0.04 7.69 7.55 2glgA12 GLU 15 H 0.02 0.57 -0.04 -0.55 8.60 8.61 2glgA12 GLU 15 HA 0.04 0.01 0.44 -0.75 4.29 4.02 2glgA12 GLU 15 HB2 0.03 0.10 0.18 -0.04 2.09 2.36 2glgA12 GLU 15 HB3 0.03 -0.04 0.09 -0.04 1.99 2.02 2glgA12 GLU 15 HG2 0.02 0.17 0.02 -0.04 2.34 2.51 2glgA12 GLU 15 HG3 0.02 -0.03 0.01 -0.04 2.34 2.29 2glgA12 LEU 16 H 0.04 0.61 -0.14 -0.55 8.37 8.33 2glgA12 LEU 16 HA 0.04 -0.01 0.43 -0.75 4.35 4.06 2glgA12 LEU 16 HB2 0.03 0.04 0.13 -0.04 1.64 1.81 2glgA12 LEU 16 HB3 0.05 0.14 0.20 -0.04 1.64 1.99 2glgA12 LEU 16 HG 0.03 -0.04 -0.04 -0.04 1.64 1.55 2glgA12 LEU 16 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2glgA12 LEU 16 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 2glgA12 HIS 17 H 0.13 0.62 -0.12 -0.55 8.41 8.49 2glgA12 HIS 17 HA -0.01 -0.04 0.35 -0.75 4.63 4.18 2glgA12 HIS 17 HB2 -0.01 0.16 0.21 -0.04 3.26 3.58 2glgA12 HIS 17 HB3 -0.02 0.09 0.17 -0.04 3.20 3.39 2glgA12 HIS 17 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 2glgA12 HIS 17 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.68 2glgA12 LYS 18 H 0.06 0.47 -0.36 -0.55 8.42 8.04 2glgA12 LYS 18 HA -0.12 0.01 0.48 -0.75 4.32 3.94 2glgA12 LYS 18 HB2 0.05 0.18 0.23 -0.04 1.87 2.29 2glgA12 LYS 18 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 2glgA12 LYS 18 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 2glgA12 LYS 18 HG3 0.03 0.20 0.06 -0.04 1.46 1.71 2glgA12 LYS 18 HD2 0.04 0.00 0.07 -0.04 1.69 1.77 2glgA12 LYS 18 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 2glgA12 LYS 18 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2glgA12 LYS 18 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 2glgA12 LEU 19 H 0.06 0.44 0.03 -0.55 8.37 8.35 2glgA12 LEU 19 HA 0.28 0.00 0.53 -0.75 4.35 4.41 2glgA12 LEU 19 HB2 0.09 -0.03 0.14 -0.04 1.64 1.79 2glgA12 LEU 19 HB3 0.12 0.00 0.14 -0.04 1.64 1.85 2glgA12 LEU 19 HG 0.04 0.22 0.20 -0.04 1.64 2.06 2glgA12 LEU 19 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2glgA12 LEU 19 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 2glgA12 GLN 20 H -0.02 0.65 -0.17 -0.55 8.47 8.39 2glgA12 GLN 20 HA -0.03 -0.00 0.40 -0.75 4.36 3.98 2glgA12 GLN 20 HB2 -0.18 0.08 0.13 -0.04 2.15 2.14 2glgA12 GLN 20 HB3 -0.13 -0.04 0.02 -0.04 2.02 1.82 2glgA12 GLN 20 HG2 -0.02 -0.05 0.00 -0.04 2.40 2.30 2glgA12 GLN 20 HG3 -0.00 0.11 -0.02 -0.04 2.39 2.43 2glgA12 GLN 20 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2glgA12 GLN 20 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 2glgA12 THR 21 H -0.17 0.55 -0.21 -0.55 8.28 7.90 2glgA12 THR 21 HA -0.16 -0.01 0.50 -0.75 4.39 3.97 2glgA12 THR 21 HB -0.30 0.14 0.24 -0.04 4.32 4.35 2glgA12 THR 21 HG23 -0.16 -0.03 0.00 -0.04 1.22 0.99 2glgA12 TYR 22 H -0.10 0.56 -0.03 -0.55 8.29 8.17 2glgA12 TYR 22 HA -0.02 0.01 0.48 -0.75 4.56 4.28 2glgA12 TYR 22 HB2 -0.02 0.09 0.20 -0.04 3.06 3.30 2glgA12 TYR 22 HB3 -0.01 -0.03 0.07 -0.04 2.98 2.96 2glgA12 TYR 22 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.04 2glgA12 TYR 22 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 2glgA12 LEU 23 H 0.08 0.64 -0.14 -0.55 8.37 8.39 2glgA12 LEU 23 HA 0.04 -0.01 0.43 -0.75 4.35 4.05 2glgA12 LEU 23 HB2 0.01 0.14 0.19 -0.04 1.64 1.94 2glgA12 LEU 23 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2glgA12 LEU 23 HG 0.05 0.09 0.06 -0.04 1.64 1.79 2glgA12 LEU 23 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2glgA12 LEU 23 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2glgA12 ALA 24 H -0.02 0.52 -0.19 -0.55 8.40 8.16 2glgA12 ALA 24 HA -0.02 -0.01 0.40 -0.75 4.34 3.97 2glgA12 ALA 24 HB3 -0.05 0.04 0.17 -0.04 1.41 1.53 2glgA12 THR 25 H 0.01 0.61 -0.06 -0.55 8.28 8.29 2glgA12 THR 25 HA 0.01 0.01 0.32 -0.75 4.39 3.98 2glgA12 THR 25 HB 0.08 0.16 0.22 -0.04 4.32 4.74 2glgA12 THR 25 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 2glgA12 ASN 26 H 0.04 0.60 -0.07 -0.55 8.53 8.56 2glgA12 ASN 26 HA 0.02 -0.07 0.46 -0.75 4.76 4.41 2glgA12 ASN 26 HB2 0.03 0.03 0.12 -0.04 2.88 3.01 2glgA12 ASN 26 HB3 0.02 0.10 0.15 -0.04 2.79 3.02 2glgA12 ASN 26 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 2glgA12 ASN 26 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.64 2glgA12 THR 27 H 0.01 0.58 -0.16 -0.55 8.28 8.16 2glgA12 THR 27 HA 0.00 0.04 0.62 -0.75 4.39 4.31 2glgA12 THR 27 HB -0.00 -0.05 0.08 -0.04 4.32 4.31 2glgA12 THR 27 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2glgA12 GLY 28 H 0.00 0.64 0.05 -0.55 8.43 8.58 2glgA12 GLY 28 HA2 -0.00 0.07 0.52 -0.51 4.01 4.09 2glgA12 GLY 28 HA3 -0.00 0.00 0.32 -0.51 4.01 3.82 2glgA12 SER 29 H 0.01 0.23 -0.11 -0.55 8.46 8.03 2glgA12 SER 29 HA 0.00 0.10 0.53 -0.75 4.49 4.36 2glgA12 SER 29 HB2 0.01 -0.03 0.03 -0.04 3.95 3.91 2glgA12 SER 29 HB3 0.00 0.06 -0.06 -0.04 3.93 3.90 2glgA12 GLY 30 H 0.01 0.52 0.23 -0.55 8.43 8.64 2glgA12 GLY 30 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 2glgA12 GLY 30 HA3 0.01 -0.05 0.36 -0.51 4.01 3.81 2glgA12 THR 31 H 0.00 0.42 -0.04 -0.55 8.28 8.12 2glgA12 THR 31 HA 0.00 0.11 0.88 -0.75 4.39 4.62 2glgA12 THR 31 HB 0.00 -0.06 0.02 -0.04 4.32 4.24 2glgA12 THR 31 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 2glgA12 PRO 32 HA 0.00 0.04 0.15 -0.51 4.44 4.13 2glgA12 PRO 32 HB2 0.00 0.06 -0.02 -0.04 2.28 2.27 2glgA12 PRO 32 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 2glgA12 PRO 32 HG2 0.00 0.17 0.06 -0.04 2.03 2.22 2glgA12 PRO 32 HG3 0.00 -0.06 0.04 -0.04 2.03 1.97 2glgA12 PRO 32 HD2 0.00 0.03 -0.35 -0.04 3.68 3.32 2glgA12 PRO 32 HD3 0.00 0.10 0.10 -0.04 3.65 3.81