============================================================================= 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 26.189 19.257 26.918 -99.200 -91.000 TYR 22 0.840 20.774 18.974 15.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2glhA78 CYS 1 HA -0.00 -0.12 0.19 -0.75 4.58 3.89 2glhA78 CYS 1 HB2 -0.00 0.03 0.02 -0.04 2.97 2.97 2glhA78 CYS 1 HB3 -0.00 0.04 0.03 -0.04 2.97 2.99 2glhA78 SER 2 H -0.00 0.06 0.06 -0.55 8.46 8.03 2glhA78 SER 2 HA -0.00 0.21 0.69 -0.75 4.49 4.64 2glhA78 SER 2 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 2glhA78 SER 2 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 2glhA78 ASN 3 H -0.00 0.09 -0.01 -0.55 8.53 8.07 2glhA78 ASN 3 HA -0.00 0.18 0.71 -0.75 4.76 4.90 2glhA78 ASN 3 HB2 -0.00 0.16 -0.03 -0.04 2.88 2.97 2glhA78 ASN 3 HB3 -0.00 -0.03 0.12 -0.04 2.79 2.83 2glhA78 ASN 3 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 2glhA78 ASN 3 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.71 2glhA78 LEU 4 H -0.00 0.29 0.03 -0.55 8.37 8.14 2glhA78 LEU 4 HA -0.00 0.10 0.29 -0.75 4.35 3.98 2glhA78 LEU 4 HB2 -0.00 0.10 0.11 -0.04 1.64 1.80 2glhA78 LEU 4 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.69 2glhA78 LEU 4 HG -0.00 -0.02 -0.14 -0.04 1.64 1.44 2glhA78 LEU 4 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2glhA78 LEU 4 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2glhA78 SER 5 H -0.00 0.14 -0.09 -0.55 8.46 7.97 2glhA78 SER 5 HA -0.00 0.09 0.45 -0.75 4.49 4.28 2glhA78 SER 5 HB2 0.00 0.06 0.05 -0.04 3.95 4.02 2glhA78 SER 5 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 2glhA78 THR 6 H -0.00 0.13 -0.21 -0.55 8.28 7.66 2glhA78 THR 6 HA 0.00 0.07 0.45 -0.75 4.39 4.16 2glhA78 THR 6 HB -0.00 0.07 0.13 -0.04 4.32 4.47 2glhA78 THR 6 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 2glhA78 CYS 7 H -0.00 0.46 -0.12 -0.55 8.50 8.28 2glhA78 CYS 7 HA -0.00 0.04 0.45 -0.75 4.58 4.31 2glhA78 CYS 7 HB2 -0.00 0.14 0.12 -0.04 2.97 3.19 2glhA78 CYS 7 HB3 -0.00 0.02 0.06 -0.04 2.97 3.01 2glhA78 VAL 8 H -0.00 0.48 -0.13 -0.55 8.24 8.03 2glhA78 VAL 8 HA -0.00 0.04 0.45 -0.75 4.13 3.87 2glhA78 VAL 8 HB -0.00 0.10 0.17 -0.04 2.12 2.35 2glhA78 VAL 8 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 2glhA78 VAL 8 HG23 -0.00 0.04 0.02 -0.04 0.95 0.97 2glhA78 LEU 9 H 0.00 0.53 -0.06 -0.55 8.37 8.29 2glhA78 LEU 9 HA 0.00 0.01 0.42 -0.75 4.35 4.02 2glhA78 LEU 9 HB2 0.00 0.08 0.25 -0.04 1.64 1.93 2glhA78 LEU 9 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 2glhA78 LEU 9 HG 0.00 0.02 0.07 -0.04 1.64 1.68 2glhA78 LEU 9 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2glhA78 LEU 9 HD23 0.00 -0.01 0.04 -0.04 0.89 0.89 2glhA78 GLY 10 H 0.00 0.46 -0.28 -0.55 8.43 8.07 2glhA78 GLY 10 HA2 0.00 0.02 0.43 -0.51 4.01 3.96 2glhA78 GLY 10 HA3 0.00 0.06 0.32 -0.51 4.01 3.89 2glhA78 LYS 11 H -0.00 0.61 -0.00 -0.55 8.42 8.47 2glhA78 LYS 11 HA -0.00 -0.03 0.48 -0.75 4.32 4.01 2glhA78 LYS 11 HB2 -0.00 0.09 0.23 -0.04 1.87 2.15 2glhA78 LYS 11 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.74 2glhA78 LYS 11 HG2 -0.01 0.01 0.06 -0.04 1.46 1.49 2glhA78 LYS 11 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2glhA78 LYS 11 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 2glhA78 LYS 11 HD3 -0.01 -0.06 0.07 -0.04 1.68 1.64 2glhA78 LYS 11 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 2glhA78 LYS 11 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2glhA78 LEU 12 H 0.00 0.65 -0.17 -0.55 8.37 8.31 2glhA78 LEU 12 HA 0.01 0.00 0.41 -0.75 4.35 4.01 2glhA78 LEU 12 HB2 0.01 0.16 0.20 -0.04 1.64 1.96 2glhA78 LEU 12 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 2glhA78 LEU 12 HG 0.00 0.08 0.02 -0.04 1.64 1.70 2glhA78 LEU 12 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2glhA78 LEU 12 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2glhA78 SER 13 H 0.01 0.40 -0.07 -0.55 8.46 8.26 2glhA78 SER 13 HA 0.03 0.00 0.38 -0.75 4.49 4.16 2glhA78 SER 13 HB2 0.02 0.15 0.19 -0.04 3.95 4.27 2glhA78 SER 13 HB3 0.04 -0.04 0.07 -0.04 3.93 3.97 2glhA78 GLN 14 H 0.01 0.57 -0.11 -0.55 8.47 8.39 2glhA78 GLN 14 HA -0.00 0.01 0.42 -0.75 4.36 4.04 2glhA78 GLN 14 HB2 -0.01 0.12 0.08 -0.04 2.15 2.29 2glhA78 GLN 14 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2glhA78 GLN 14 HG2 -0.05 -0.01 -0.04 -0.04 2.40 2.25 2glhA78 GLN 14 HG3 -0.07 -0.02 0.04 -0.04 2.39 2.30 2glhA78 GLN 14 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 2glhA78 GLN 14 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2glhA78 GLU 15 H 0.01 0.77 0.06 -0.55 8.60 8.89 2glhA78 GLU 15 HA 0.00 0.02 0.60 -0.75 4.29 4.16 2glhA78 GLU 15 HB2 0.00 0.08 0.14 -0.04 2.09 2.28 2glhA78 GLU 15 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 2glhA78 GLU 15 HG2 -0.01 0.15 0.11 -0.04 2.34 2.56 2glhA78 GLU 15 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2glhA78 LEU 16 H 0.03 0.52 -0.14 -0.55 8.37 8.23 2glhA78 LEU 16 HA 0.03 -0.01 0.35 -0.75 4.35 3.97 2glhA78 LEU 16 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2glhA78 LEU 16 HB3 0.04 0.10 0.20 -0.04 1.64 1.93 2glhA78 LEU 16 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 2glhA78 LEU 16 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2glhA78 LEU 16 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 2glhA78 HIS 17 H 0.13 0.48 -0.22 -0.55 8.41 8.26 2glhA78 HIS 17 HA 0.01 -0.00 0.42 -0.75 4.63 4.30 2glhA78 HIS 17 HB2 0.01 0.08 0.17 -0.04 3.26 3.47 2glhA78 HIS 17 HB3 0.01 0.14 0.23 -0.04 3.20 3.53 2glhA78 HIS 17 HD2 0.01 -0.02 0.00 -0.04 6.97 6.91 2glhA78 HIS 17 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 2glhA78 LYS 18 H 0.11 0.48 -0.08 -0.55 8.42 8.38 2glhA78 LYS 18 HA 0.13 0.00 0.42 -0.75 4.32 4.12 2glhA78 LYS 18 HB2 0.02 0.11 0.25 -0.04 1.87 2.20 2glhA78 LYS 18 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 2glhA78 LYS 18 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2glhA78 LYS 18 HG3 -0.01 0.07 0.11 -0.04 1.46 1.59 2glhA78 LYS 18 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 2glhA78 LYS 18 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 2glhA78 LYS 18 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2glhA78 LYS 18 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2glhA78 LEU 19 H 0.04 0.61 -0.08 -0.55 8.37 8.40 2glhA78 LEU 19 HA 0.03 -0.01 0.43 -0.75 4.35 4.04 2glhA78 LEU 19 HB2 0.03 0.14 0.18 -0.04 1.64 1.94 2glhA78 LEU 19 HB3 0.02 -0.05 0.03 -0.04 1.64 1.61 2glhA78 LEU 19 HG -0.01 0.05 0.08 -0.04 1.64 1.72 2glhA78 LEU 19 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2glhA78 LEU 19 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 2glhA78 GLN 20 H 0.05 0.42 -0.25 -0.55 8.47 8.14 2glhA78 GLN 20 HA 0.03 0.02 0.55 -0.75 4.36 4.20 2glhA78 GLN 20 HB2 -0.03 0.14 0.19 -0.04 2.15 2.41 2glhA78 GLN 20 HB3 -0.03 -0.08 0.07 -0.04 2.02 1.94 2glhA78 GLN 20 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.33 2glhA78 GLN 20 HG3 0.01 0.07 0.06 -0.04 2.39 2.48 2glhA78 GLN 20 HE21 -0.01 0.30 -0.28 -0.04 6.97 6.94 2glhA78 GLN 20 HE22 -0.03 -0.10 -0.10 -0.04 7.69 7.42 2glhA78 THR 21 H 0.10 0.45 -0.03 -0.55 8.28 8.25 2glhA78 THR 21 HA 0.04 0.04 0.67 -0.75 4.39 4.39 2glhA78 THR 21 HB 0.10 -0.08 0.08 -0.04 4.32 4.38 2glhA78 THR 21 HG23 0.07 0.00 -0.01 -0.04 1.22 1.24 2glhA78 TYR 22 H 0.19 0.54 0.04 -0.55 8.29 8.51 2glhA78 TYR 22 HA 0.02 0.23 0.39 -0.75 4.56 4.45 2glhA78 TYR 22 HB2 0.02 0.06 0.13 -0.04 3.06 3.23 2glhA78 TYR 22 HB3 0.01 0.06 0.11 -0.04 2.98 3.12 2glhA78 TYR 22 HD2 0.01 0.05 0.04 -0.04 7.15 7.21 2glhA78 TYR 22 HE2 0.01 -0.03 0.00 -0.04 6.85 6.79 2glhA78 PRO 23 HA -0.17 0.02 0.36 -0.51 4.44 4.14 2glhA78 PRO 23 HB2 -0.02 0.04 -0.05 -0.04 2.28 2.21 2glhA78 PRO 23 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.01 2glhA78 PRO 23 HG2 0.03 0.05 0.02 -0.04 2.03 2.10 2glhA78 PRO 23 HG3 0.04 -0.03 0.03 -0.04 2.03 2.04 2glhA78 PRO 23 HD2 0.05 0.22 -0.35 -0.04 3.68 3.56 2glhA78 PRO 23 HD3 0.15 0.15 -0.01 -0.04 3.65 3.90 2glhA78 ARG 24 H -0.02 0.49 -0.39 -0.55 8.46 7.98 2glhA78 ARG 24 HA -0.04 0.08 0.82 -0.75 4.34 4.45 2glhA78 ARG 24 HB2 -0.01 -0.04 -0.03 -0.04 1.90 1.78 2glhA78 ARG 24 HB3 0.00 0.08 0.10 -0.04 1.80 1.93 2glhA78 ARG 24 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.61 2glhA78 ARG 24 HG3 -0.01 -0.02 0.10 -0.04 1.67 1.70 2glhA78 ARG 24 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2glhA78 ARG 24 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 2glhA78 THR 25 H -0.01 0.53 0.12 -0.55 8.28 8.38 2glhA78 THR 25 HA -0.01 0.02 0.69 -0.75 4.39 4.33 2glhA78 THR 25 HB 0.02 0.05 -0.11 -0.04 4.32 4.24 2glhA78 THR 25 HG23 0.06 0.00 -0.07 -0.04 1.22 1.17 2glhA78 ASN 26 H -0.00 0.06 0.19 -0.55 8.53 8.22 2glhA78 ASN 26 HA 0.17 0.18 0.83 -0.75 4.76 5.18 2glhA78 ASN 26 HB2 0.11 -0.04 0.07 -0.04 2.88 2.99 2glhA78 ASN 26 HB3 -0.18 0.15 -0.04 -0.04 2.79 2.68 2glhA78 ASN 26 HD21 -0.14 0.03 -0.05 -0.04 7.03 6.83 2glhA78 ASN 26 HD22 -0.06 -0.02 -0.03 -0.04 7.74 7.58 2glhA78 THR 27 H 0.02 0.13 0.23 -0.55 8.28 8.12 2glhA78 THR 27 HA 0.03 0.12 0.50 -0.75 4.39 4.28 2glhA78 THR 27 HB 0.02 -0.03 0.03 -0.04 4.32 4.29 2glhA78 THR 27 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 2glhA78 GLY 28 H 0.01 0.16 -0.10 -0.55 8.43 7.96 2glhA78 GLY 28 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 2glhA78 GLY 28 HA3 0.01 0.11 0.57 -0.51 4.01 4.19 2glhA78 SER 29 H 0.01 0.26 0.07 -0.55 8.46 8.25 2glhA78 SER 29 HA 0.00 0.15 0.82 -0.75 4.49 4.71 2glhA78 SER 29 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2glhA78 SER 29 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2glhA78 GLY 30 H 0.00 0.22 0.11 -0.55 8.43 8.22 2glhA78 GLY 30 HA2 -0.01 0.07 0.32 -0.51 4.01 3.88 2glhA78 GLY 30 HA3 -0.00 0.06 0.39 -0.51 4.01 3.94 2glhA78 THR 31 H -0.00 0.26 0.07 -0.55 8.28 8.05 2glhA78 THR 31 HA -0.00 0.16 0.61 -0.75 4.39 4.41 2glhA78 THR 31 HB -0.00 0.07 -0.01 -0.04 4.32 4.34 2glhA78 THR 31 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.19 2glhA78 PRO 32 HA 0.00 0.08 0.10 -0.51 4.44 4.11 2glhA78 PRO 32 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2glhA78 PRO 32 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2glhA78 PRO 32 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 2glhA78 PRO 32 HG3 0.00 0.04 0.00 -0.04 2.03 2.03 2glhA78 PRO 32 HD2 -0.00 0.12 0.12 -0.04 3.68 3.88 2glhA78 PRO 32 HD3 0.00 0.14 0.06 -0.04 3.65 3.80