============================================================================= 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 26.454 21.431 26.640 -99.200 -91.000 TYR 22 0.840 21.221 19.049 15.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2glhA60 CYS 1 HA -0.01 -0.10 0.18 -0.75 4.58 3.90 2glhA60 CYS 1 HB2 -0.01 0.03 0.01 -0.04 2.97 2.97 2glhA60 CYS 1 HB3 -0.01 0.04 -0.02 -0.04 2.97 2.94 2glhA60 SER 2 H -0.00 -0.05 0.07 -0.55 8.46 7.93 2glhA60 SER 2 HA -0.00 0.23 0.80 -0.75 4.49 4.77 2glhA60 SER 2 HB2 -0.00 -0.05 0.01 -0.04 3.95 3.87 2glhA60 SER 2 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 2glhA60 ASN 3 H -0.00 0.05 0.06 -0.55 8.53 8.10 2glhA60 ASN 3 HA -0.00 0.18 0.74 -0.75 4.76 4.92 2glhA60 ASN 3 HB2 -0.00 0.17 -0.05 -0.04 2.88 2.96 2glhA60 ASN 3 HB3 -0.00 -0.04 0.11 -0.04 2.79 2.82 2glhA60 ASN 3 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 2glhA60 ASN 3 HD22 -0.00 0.03 0.00 -0.04 7.74 7.73 2glhA60 LEU 4 H -0.00 0.27 0.07 -0.55 8.37 8.16 2glhA60 LEU 4 HA -0.00 0.09 0.35 -0.75 4.35 4.03 2glhA60 LEU 4 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.73 2glhA60 LEU 4 HB3 -0.00 0.07 0.02 -0.04 1.64 1.68 2glhA60 LEU 4 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 2glhA60 LEU 4 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 2glhA60 LEU 4 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 2glhA60 SER 5 H -0.00 0.13 -0.06 -0.55 8.46 7.98 2glhA60 SER 5 HA -0.00 0.10 0.44 -0.75 4.49 4.27 2glhA60 SER 5 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 2glhA60 SER 5 HB3 -0.00 0.05 0.12 -0.04 3.93 4.05 2glhA60 THR 6 H -0.00 0.09 -0.14 -0.55 8.28 7.69 2glhA60 THR 6 HA -0.00 0.07 0.43 -0.75 4.39 4.14 2glhA60 THR 6 HB -0.00 0.04 0.09 -0.04 4.32 4.41 2glhA60 THR 6 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 2glhA60 CYS 7 H -0.00 0.53 -0.14 -0.55 8.50 8.34 2glhA60 CYS 7 HA -0.00 0.03 0.51 -0.75 4.58 4.37 2glhA60 CYS 7 HB2 -0.00 0.11 0.09 -0.04 2.97 3.13 2glhA60 CYS 7 HB3 -0.01 0.03 0.03 -0.04 2.97 2.98 2glhA60 VAL 8 H -0.00 0.51 -0.09 -0.55 8.24 8.11 2glhA60 VAL 8 HA -0.00 0.03 0.48 -0.75 4.13 3.89 2glhA60 VAL 8 HB -0.00 0.13 0.21 -0.04 2.12 2.42 2glhA60 VAL 8 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 2glhA60 VAL 8 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 2glhA60 LEU 9 H -0.00 0.38 -0.11 -0.55 8.37 8.09 2glhA60 LEU 9 HA 0.00 0.02 0.42 -0.75 4.35 4.04 2glhA60 LEU 9 HB2 0.00 0.14 0.20 -0.04 1.64 1.94 2glhA60 LEU 9 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 2glhA60 LEU 9 HG 0.00 0.08 0.09 -0.04 1.64 1.77 2glhA60 LEU 9 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 2glhA60 LEU 9 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2glhA60 GLY 10 H -0.00 0.47 -0.22 -0.55 8.43 8.13 2glhA60 GLY 10 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.88 2glhA60 GLY 10 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 2glhA60 LYS 11 H -0.00 0.63 -0.04 -0.55 8.42 8.44 2glhA60 LYS 11 HA -0.01 0.01 0.47 -0.75 4.32 4.04 2glhA60 LYS 11 HB2 -0.01 0.12 0.22 -0.04 1.87 2.17 2glhA60 LYS 11 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 2glhA60 LYS 11 HG2 -0.01 0.17 0.10 -0.04 1.46 1.68 2glhA60 LYS 11 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.40 2glhA60 LYS 11 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2glhA60 LYS 11 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 2glhA60 LYS 11 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2glhA60 LYS 11 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2glhA60 LEU 12 H -0.00 0.57 -0.07 -0.55 8.37 8.32 2glhA60 LEU 12 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 2glhA60 LEU 12 HB2 0.00 0.12 0.21 -0.04 1.64 1.94 2glhA60 LEU 12 HB3 0.00 -0.04 0.07 -0.04 1.64 1.64 2glhA60 LEU 12 HG -0.00 0.10 0.09 -0.04 1.64 1.78 2glhA60 LEU 12 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2glhA60 LEU 12 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2glhA60 SER 13 H 0.01 0.68 -0.07 -0.55 8.46 8.53 2glhA60 SER 13 HA 0.03 -0.02 0.41 -0.75 4.49 4.16 2glhA60 SER 13 HB2 0.01 0.13 0.18 -0.04 3.95 4.23 2glhA60 SER 13 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 2glhA60 GLN 14 H 0.00 0.52 -0.16 -0.55 8.47 8.29 2glhA60 GLN 14 HA -0.01 0.01 0.57 -0.75 4.36 4.18 2glhA60 GLN 14 HB2 -0.01 0.12 0.26 -0.04 2.15 2.47 2glhA60 GLN 14 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.99 2glhA60 GLN 14 HG2 -0.06 -0.05 0.06 -0.04 2.40 2.30 2glhA60 GLN 14 HG3 -0.02 0.16 0.07 -0.04 2.39 2.55 2glhA60 GLN 14 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.86 2glhA60 GLN 14 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2glhA60 GLU 15 H 0.00 0.65 0.05 -0.55 8.60 8.76 2glhA60 GLU 15 HA -0.00 0.02 0.52 -0.75 4.29 4.07 2glhA60 GLU 15 HB2 -0.00 0.09 0.17 -0.04 2.09 2.31 2glhA60 GLU 15 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.00 2glhA60 GLU 15 HG2 -0.01 0.18 0.07 -0.04 2.34 2.54 2glhA60 GLU 15 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2glhA60 LEU 16 H 0.03 0.60 -0.14 -0.55 8.37 8.31 2glhA60 LEU 16 HA 0.02 0.01 0.46 -0.75 4.35 4.09 2glhA60 LEU 16 HB2 0.04 0.09 0.19 -0.04 1.64 1.92 2glhA60 LEU 16 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 2glhA60 LEU 16 HG 0.01 0.07 0.03 -0.04 1.64 1.72 2glhA60 LEU 16 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 2glhA60 LEU 16 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2glhA60 HIS 17 H 0.12 0.53 -0.16 -0.55 8.41 8.36 2glhA60 HIS 17 HA 0.01 -0.01 0.46 -0.75 4.63 4.34 2glhA60 HIS 17 HB2 0.00 0.10 0.21 -0.04 3.26 3.53 2glhA60 HIS 17 HB3 0.00 0.12 0.23 -0.04 3.20 3.51 2glhA60 HIS 17 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 2glhA60 HIS 17 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2glhA60 LYS 18 H 0.11 0.55 -0.11 -0.55 8.42 8.42 2glhA60 LYS 18 HA 0.11 -0.00 0.48 -0.75 4.32 4.16 2glhA60 LYS 18 HB2 -0.01 0.13 0.22 -0.04 1.87 2.17 2glhA60 LYS 18 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.71 2glhA60 LYS 18 HG2 0.02 -0.03 0.07 -0.04 1.46 1.47 2glhA60 LYS 18 HG3 0.02 0.18 0.08 -0.04 1.46 1.70 2glhA60 LYS 18 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.63 2glhA60 LYS 18 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.57 2glhA60 LYS 18 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 2glhA60 LYS 18 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 2glhA60 LEU 19 H 0.03 0.65 -0.05 -0.55 8.37 8.45 2glhA60 LEU 19 HA 0.05 -0.03 0.39 -0.75 4.35 4.02 2glhA60 LEU 19 HB2 0.02 0.10 0.24 -0.04 1.64 1.96 2glhA60 LEU 19 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 2glhA60 LEU 19 HG -0.01 0.03 0.07 -0.04 1.64 1.69 2glhA60 LEU 19 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2glhA60 LEU 19 HD23 0.02 -0.02 0.03 -0.04 0.89 0.89 2glhA60 GLN 20 H 0.01 0.44 -0.29 -0.55 8.47 8.09 2glhA60 GLN 20 HA -0.00 0.05 0.57 -0.75 4.36 4.22 2glhA60 GLN 20 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.17 2glhA60 GLN 20 HB3 -0.11 0.07 0.15 -0.04 2.02 2.09 2glhA60 GLN 20 HG2 -0.07 -0.00 -0.07 -0.04 2.40 2.22 2glhA60 GLN 20 HG3 -0.03 -0.02 0.08 -0.04 2.39 2.37 2glhA60 GLN 20 HE21 -0.09 0.00 -0.02 -0.04 6.97 6.83 2glhA60 GLN 20 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.54 2glhA60 THR 21 H 0.01 0.49 0.03 -0.55 8.28 8.25 2glhA60 THR 21 HA -0.00 0.04 0.62 -0.75 4.39 4.29 2glhA60 THR 21 HB 0.05 -0.03 0.05 -0.04 4.32 4.35 2glhA60 THR 21 HG23 -0.10 0.01 0.02 -0.04 1.22 1.11 2glhA60 TYR 22 H 0.17 0.70 0.17 -0.55 8.29 8.78 2glhA60 TYR 22 HA 0.01 0.11 0.29 -0.75 4.56 4.22 2glhA60 TYR 22 HB2 0.02 -0.01 0.14 -0.04 3.06 3.17 2glhA60 TYR 22 HB3 0.01 0.08 0.08 -0.04 2.98 3.10 2glhA60 TYR 22 HD2 0.01 0.04 -0.00 -0.04 7.15 7.15 2glhA60 TYR 22 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 2glhA60 PRO 23 HA -0.11 0.00 0.28 -0.51 4.44 4.10 2glhA60 PRO 23 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.23 2glhA60 PRO 23 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 2glhA60 PRO 23 HG2 0.04 0.10 0.07 -0.04 2.03 2.20 2glhA60 PRO 23 HG3 0.08 -0.07 0.04 -0.04 2.03 2.03 2glhA60 PRO 23 HD2 0.06 0.22 -0.54 -0.04 3.68 3.37 2glhA60 PRO 23 HD3 0.18 0.10 -0.03 -0.04 3.65 3.86 2glhA60 ARG 24 H -0.02 0.39 -0.60 -0.55 8.46 7.67 2glhA60 ARG 24 HA -0.04 0.08 0.79 -0.75 4.34 4.42 2glhA60 ARG 24 HB2 -0.02 -0.01 -0.13 -0.04 1.90 1.70 2glhA60 ARG 24 HB3 -0.01 0.07 0.04 -0.04 1.80 1.86 2glhA60 ARG 24 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.64 2glhA60 ARG 24 HG3 -0.02 -0.01 0.11 -0.04 1.67 1.71 2glhA60 ARG 24 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.18 2glhA60 ARG 24 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 2glhA60 THR 25 H -0.01 0.59 0.13 -0.55 8.28 8.44 2glhA60 THR 25 HA -0.02 -0.02 0.62 -0.75 4.39 4.22 2glhA60 THR 25 HB 0.00 0.10 -0.07 -0.04 4.32 4.31 2glhA60 THR 25 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 2glhA60 ASN 26 H -0.02 0.13 0.13 -0.55 8.53 8.22 2glhA60 ASN 26 HA 0.16 0.17 0.79 -0.75 4.76 5.13 2glhA60 ASN 26 HB2 0.09 -0.03 0.09 -0.04 2.88 2.99 2glhA60 ASN 26 HB3 -0.20 0.12 0.04 -0.04 2.79 2.71 2glhA60 ASN 26 HD21 -0.19 0.05 -0.02 -0.04 7.03 6.82 2glhA60 ASN 26 HD22 -0.07 -0.02 -0.02 -0.04 7.74 7.60 2glhA60 THR 27 H 0.02 0.15 0.09 -0.55 8.28 7.99 2glhA60 THR 27 HA 0.03 0.07 0.58 -0.75 4.39 4.32 2glhA60 THR 27 HB 0.02 0.01 -0.04 -0.04 4.32 4.26 2glhA60 THR 27 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2glhA60 GLY 28 H 0.02 0.13 -0.05 -0.55 8.43 7.99 2glhA60 GLY 28 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 2glhA60 GLY 28 HA3 0.02 0.15 0.52 -0.51 4.01 4.19 2glhA60 SER 29 H 0.03 0.23 -0.09 -0.55 8.46 8.08 2glhA60 SER 29 HA 0.02 0.06 0.54 -0.75 4.49 4.35 2glhA60 SER 29 HB2 0.03 -0.01 0.01 -0.04 3.95 3.93 2glhA60 SER 29 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2glhA60 GLY 30 H 0.01 0.27 0.14 -0.55 8.43 8.31 2glhA60 GLY 30 HA2 0.01 0.13 0.46 -0.51 4.01 4.10 2glhA60 GLY 30 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 2glhA60 THR 31 H -0.00 0.24 0.10 -0.55 8.28 8.07 2glhA60 THR 31 HA -0.00 0.19 0.79 -0.75 4.39 4.61 2glhA60 THR 31 HB -0.01 0.04 -0.14 -0.04 4.32 4.17 2glhA60 THR 31 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.17 2glhA60 PRO 32 HA -0.00 0.12 0.29 -0.51 4.44 4.33 2glhA60 PRO 32 HB2 -0.00 0.03 0.07 -0.04 2.28 2.33 2glhA60 PRO 32 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2glhA60 PRO 32 HG2 0.00 0.04 0.04 -0.04 2.03 2.08 2glhA60 PRO 32 HG3 0.00 0.04 0.00 -0.04 2.03 2.03 2glhA60 PRO 32 HD2 -0.00 0.11 0.13 -0.04 3.68 3.88 2glhA60 PRO 32 HD3 0.00 0.15 0.10 -0.04 3.65 3.86