============================================================================= 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 35.524 23.825 14.529 -99.200 -91.000 TYR 22 0.840 39.454 26.819 23.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2glgA60 CYS 1 HA -0.00 -0.07 0.17 -0.75 4.58 3.92 2glgA60 CYS 1 HB2 -0.00 -0.15 -0.11 -0.04 2.97 2.67 2glgA60 CYS 1 HB3 -0.00 0.05 -0.01 -0.04 2.97 2.97 2glgA60 SER 2 H -0.00 0.06 0.08 -0.55 8.46 8.05 2glgA60 SER 2 HA -0.00 0.14 0.48 -0.75 4.49 4.35 2glgA60 SER 2 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 2glgA60 SER 2 HB3 -0.00 0.05 0.11 -0.04 3.93 4.04 2glgA60 ASN 3 H -0.00 0.08 -0.08 -0.55 8.53 7.98 2glgA60 ASN 3 HA -0.00 0.23 0.40 -0.75 4.76 4.63 2glgA60 ASN 3 HB2 -0.00 -0.08 0.18 -0.04 2.88 2.93 2glgA60 ASN 3 HB3 -0.00 0.27 -0.03 -0.04 2.79 2.99 2glgA60 ASN 3 HD21 -0.00 0.15 -0.10 -0.04 7.03 7.04 2glgA60 ASN 3 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 2glgA60 LEU 4 H -0.00 0.23 0.13 -0.55 8.37 8.19 2glgA60 LEU 4 HA -0.00 0.14 0.44 -0.75 4.35 4.17 2glgA60 LEU 4 HB2 0.00 -0.04 0.17 -0.04 1.64 1.73 2glgA60 LEU 4 HB3 0.00 0.06 0.04 -0.04 1.64 1.70 2glgA60 LEU 4 HG 0.00 -0.01 0.10 -0.04 1.64 1.69 2glgA60 LEU 4 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2glgA60 LEU 4 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 2glgA60 SER 5 H 0.00 0.13 -0.06 -0.55 8.46 7.98 2glgA60 SER 5 HA 0.00 0.11 0.38 -0.75 4.49 4.23 2glgA60 SER 5 HB2 0.00 -0.01 0.07 -0.04 3.95 3.96 2glgA60 SER 5 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 2glgA60 THR 6 H -0.00 0.07 -0.23 -0.55 8.28 7.58 2glgA60 THR 6 HA -0.00 0.09 0.47 -0.75 4.39 4.19 2glgA60 THR 6 HB -0.00 0.08 0.09 -0.04 4.32 4.44 2glgA60 THR 6 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 2glgA60 CYS 7 H -0.00 0.37 -0.29 -0.55 8.50 8.03 2glgA60 CYS 7 HA -0.00 0.06 0.49 -0.75 4.58 4.37 2glgA60 CYS 7 HB2 -0.00 0.13 0.17 -0.04 2.97 3.22 2glgA60 CYS 7 HB3 -0.00 0.00 0.02 -0.04 2.97 2.95 2glgA60 VAL 8 H 0.00 0.59 0.00 -0.55 8.24 8.28 2glgA60 VAL 8 HA 0.00 0.02 0.45 -0.75 4.13 3.85 2glgA60 VAL 8 HB 0.00 0.05 0.18 -0.04 2.12 2.31 2glgA60 VAL 8 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2glgA60 VAL 8 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2glgA60 LEU 9 H 0.00 0.65 -0.05 -0.55 8.37 8.42 2glgA60 LEU 9 HA 0.00 0.00 0.43 -0.75 4.35 4.03 2glgA60 LEU 9 HB2 -0.00 0.08 0.20 -0.04 1.64 1.88 2glgA60 LEU 9 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 2glgA60 LEU 9 HG 0.00 0.09 0.06 -0.04 1.64 1.74 2glgA60 LEU 9 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.81 2glgA60 LEU 9 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2glgA60 GLY 10 H -0.00 0.49 -0.23 -0.55 8.43 8.15 2glgA60 GLY 10 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2glgA60 GLY 10 HA3 -0.01 0.11 0.34 -0.51 4.01 3.94 2glgA60 LYS 11 H -0.00 0.51 -0.12 -0.55 8.42 8.26 2glgA60 LYS 11 HA 0.00 0.01 0.51 -0.75 4.32 4.09 2glgA60 LYS 11 HB2 0.00 0.12 0.20 -0.04 1.87 2.15 2glgA60 LYS 11 HB3 0.00 -0.06 0.05 -0.04 1.79 1.75 2glgA60 LYS 11 HG2 0.00 -0.03 0.05 -0.04 1.46 1.43 2glgA60 LYS 11 HG3 0.00 0.17 0.05 -0.04 1.46 1.64 2glgA60 LYS 11 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 2glgA60 LYS 11 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 2glgA60 LYS 11 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 2glgA60 LYS 11 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2glgA60 LEU 12 H 0.00 0.65 -0.05 -0.55 8.37 8.43 2glgA60 LEU 12 HA 0.01 -0.01 0.52 -0.75 4.35 4.12 2glgA60 LEU 12 HB2 0.01 0.12 0.22 -0.04 1.64 1.94 2glgA60 LEU 12 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 2glgA60 LEU 12 HG 0.01 0.15 0.03 -0.04 1.64 1.79 2glgA60 LEU 12 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2glgA60 LEU 12 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2glgA60 SER 13 H 0.01 0.71 -0.03 -0.55 8.46 8.61 2glgA60 SER 13 HA 0.02 -0.02 0.39 -0.75 4.49 4.13 2glgA60 SER 13 HB2 0.00 0.14 0.17 -0.04 3.95 4.22 2glgA60 SER 13 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2glgA60 GLN 14 H 0.01 0.45 -0.30 -0.55 8.47 8.08 2glgA60 GLN 14 HA 0.02 0.00 0.44 -0.75 4.36 4.07 2glgA60 GLN 14 HB2 -0.01 0.07 0.15 -0.04 2.15 2.32 2glgA60 GLN 14 HB3 0.00 0.13 0.23 -0.04 2.02 2.34 2glgA60 GLN 14 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 2glgA60 GLN 14 HG3 -0.00 -0.04 -0.09 -0.04 2.39 2.23 2glgA60 GLN 14 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 2glgA60 GLN 14 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.61 2glgA60 GLU 15 H 0.01 0.65 0.03 -0.55 8.60 8.75 2glgA60 GLU 15 HA 0.00 -0.01 0.45 -0.75 4.29 3.98 2glgA60 GLU 15 HB2 0.01 0.10 0.24 -0.04 2.09 2.40 2glgA60 GLU 15 HB3 0.02 -0.04 0.05 -0.04 1.99 1.97 2glgA60 GLU 15 HG2 0.01 0.08 0.09 -0.04 2.34 2.49 2glgA60 GLU 15 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2glgA60 LEU 16 H 0.01 0.71 -0.07 -0.55 8.37 8.47 2glgA60 LEU 16 HA -0.01 -0.02 0.44 -0.75 4.35 4.00 2glgA60 LEU 16 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 2glgA60 LEU 16 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 2glgA60 LEU 16 HG 0.01 0.09 0.06 -0.04 1.64 1.75 2glgA60 LEU 16 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2glgA60 LEU 16 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2glgA60 HIS 17 H 0.07 0.59 -0.17 -0.55 8.41 8.35 2glgA60 HIS 17 HA -0.06 -0.02 0.42 -0.75 4.63 4.22 2glgA60 HIS 17 HB2 -0.04 0.15 0.16 -0.04 3.26 3.50 2glgA60 HIS 17 HB3 -0.06 0.05 0.12 -0.04 3.20 3.27 2glgA60 HIS 17 HD2 -0.03 0.01 0.01 -0.04 6.97 6.92 2glgA60 HIS 17 HE1 -0.03 0.00 -0.00 -0.04 7.75 7.67 2glgA60 LYS 18 H -0.05 0.59 -0.14 -0.55 8.42 8.27 2glgA60 LYS 18 HA -0.33 -0.00 0.46 -0.75 4.32 3.70 2glgA60 LYS 18 HB2 -0.15 0.16 0.23 -0.04 1.87 2.07 2glgA60 LYS 18 HB3 -0.52 -0.06 0.05 -0.04 1.79 1.22 2glgA60 LYS 18 HG2 -0.09 -0.05 0.05 -0.04 1.46 1.33 2glgA60 LYS 18 HG3 -0.05 0.18 0.04 -0.04 1.46 1.59 2glgA60 LYS 18 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 2glgA60 LYS 18 HD3 0.06 -0.02 0.02 -0.04 1.68 1.69 2glgA60 LYS 18 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2glgA60 LYS 18 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 2glgA60 LEU 19 H -0.16 0.58 -0.09 -0.55 8.37 8.14 2glgA60 LEU 19 HA 0.01 -0.03 0.48 -0.75 4.35 4.05 2glgA60 LEU 19 HB2 -0.04 0.17 0.22 -0.04 1.64 1.95 2glgA60 LEU 19 HB3 0.02 -0.06 0.08 -0.04 1.64 1.64 2glgA60 LEU 19 HG 0.02 0.21 0.09 -0.04 1.64 1.91 2glgA60 LEU 19 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2glgA60 LEU 19 HD23 0.18 -0.02 0.02 -0.04 0.89 1.02 2glgA60 GLN 20 H -0.18 0.64 -0.07 -0.55 8.47 8.32 2glgA60 GLN 20 HA -0.11 -0.03 0.43 -0.75 4.36 3.89 2glgA60 GLN 20 HB2 -0.51 0.12 0.22 -0.04 2.15 1.94 2glgA60 GLN 20 HB3 -0.29 -0.05 0.04 -0.04 2.02 1.68 2glgA60 GLN 20 HG2 -0.11 -0.06 0.04 -0.04 2.40 2.24 2glgA60 GLN 20 HG3 -0.13 0.15 0.04 -0.04 2.39 2.41 2glgA60 GLN 20 HE21 -0.22 -0.00 0.01 -0.04 6.97 6.71 2glgA60 GLN 20 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.57 2glgA60 THR 21 H -0.28 0.63 -0.14 -0.55 8.28 7.95 2glgA60 THR 21 HA -0.09 -0.02 0.42 -0.75 4.39 3.94 2glgA60 THR 21 HB -0.25 0.13 0.18 -0.04 4.32 4.34 2glgA60 THR 21 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 2glgA60 TYR 22 H -0.25 0.60 -0.03 -0.55 8.29 8.05 2glgA60 TYR 22 HA -0.01 0.01 0.47 -0.75 4.56 4.27 2glgA60 TYR 22 HB2 -0.02 0.08 0.20 -0.04 3.06 3.29 2glgA60 TYR 22 HB3 -0.01 -0.05 0.06 -0.04 2.98 2.94 2glgA60 TYR 22 HD2 -0.00 -0.04 -0.01 -0.04 7.15 7.05 2glgA60 TYR 22 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.75 2glgA60 LEU 23 H 0.06 0.72 -0.02 -0.55 8.37 8.58 2glgA60 LEU 23 HA 0.04 -0.02 0.44 -0.75 4.35 4.06 2glgA60 LEU 23 HB2 -0.02 0.14 0.22 -0.04 1.64 1.94 2glgA60 LEU 23 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 2glgA60 LEU 23 HG 0.04 0.09 0.08 -0.04 1.64 1.82 2glgA60 LEU 23 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 2glgA60 LEU 23 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2glgA60 ALA 24 H -0.02 0.76 0.00 -0.55 8.40 8.60 2glgA60 ALA 24 HA -0.01 -0.02 0.43 -0.75 4.34 3.98 2glgA60 ALA 24 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 2glgA60 THR 25 H 0.03 0.60 -0.20 -0.55 8.28 8.16 2glgA60 THR 25 HA 0.02 0.01 0.51 -0.75 4.39 4.18 2glgA60 THR 25 HB 0.07 0.10 0.18 -0.04 4.32 4.62 2glgA60 THR 25 HG23 0.03 -0.02 0.00 -0.04 1.22 1.19 2glgA60 ASN 26 H 0.04 0.62 -0.05 -0.55 8.53 8.59 2glgA60 ASN 26 HA 0.01 -0.02 0.53 -0.75 4.76 4.52 2glgA60 ASN 26 HB2 0.03 0.06 0.13 -0.04 2.88 3.06 2glgA60 ASN 26 HB3 0.02 0.09 0.21 -0.04 2.79 3.07 2glgA60 ASN 26 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 2glgA60 ASN 26 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.68 2glgA60 THR 27 H 0.01 0.71 0.07 -0.55 8.28 8.53 2glgA60 THR 27 HA 0.00 0.03 0.50 -0.75 4.39 4.17 2glgA60 THR 27 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 2glgA60 THR 27 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 2glgA60 GLY 28 H 0.01 0.45 -0.12 -0.55 8.43 8.22 2glgA60 GLY 28 HA2 0.00 0.05 0.57 -0.51 4.01 4.12 2glgA60 GLY 28 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2glgA60 SER 29 H 0.01 0.37 -0.01 -0.55 8.46 8.29 2glgA60 SER 29 HA 0.01 0.14 0.83 -0.75 4.49 4.72 2glgA60 SER 29 HB2 0.01 0.10 0.11 -0.04 3.95 4.13 2glgA60 SER 29 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 2glgA60 GLY 30 H 0.01 0.24 0.22 -0.55 8.43 8.36 2glgA60 GLY 30 HA2 0.00 0.03 0.54 -0.51 4.01 4.08 2glgA60 GLY 30 HA3 0.00 -0.06 0.40 -0.51 4.01 3.84 2glgA60 THR 31 H 0.00 0.62 0.18 -0.55 8.28 8.53 2glgA60 THR 31 HA 0.00 -0.00 0.46 -0.75 4.39 4.09 2glgA60 THR 31 HB 0.00 -0.06 0.03 -0.04 4.32 4.25 2glgA60 THR 31 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.15 2glgA60 PRO 32 HA 0.00 0.04 0.15 -0.51 4.44 4.12 2glgA60 PRO 32 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 2glgA60 PRO 32 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 2glgA60 PRO 32 HG2 0.00 0.18 -0.13 -0.04 2.03 2.04 2glgA60 PRO 32 HG3 0.00 0.01 -0.07 -0.04 2.03 1.93 2glgA60 PRO 32 HD2 0.00 0.20 -0.70 -0.04 3.68 3.14 2glgA60 PRO 32 HD3 0.00 0.10 -0.22 -0.04 3.65 3.49