============================================================================= 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 28 0.900 -13.710 9.231 38.479 -99.200 -91.000 TYR 34 0.840 -21.878 17.659 40.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1gD1 GLY -2 HA2 -0.00 -0.07 0.23 -0.51 4.01 3.66 3a1gD1 GLY -2 HA3 -0.00 -0.06 0.16 -0.51 4.01 3.60 3a1gD1 GLY -1 H -0.00 0.08 0.11 -0.55 8.43 8.08 3a1gD1 GLY -1 HA2 -0.00 0.10 0.36 -0.51 4.01 3.96 3a1gD1 GLY -1 HA3 -0.00 0.00 0.32 -0.51 4.01 3.82 3a1gD1 SER 0 H -0.00 0.04 -0.20 -0.55 8.46 7.75 3a1gD1 SER 0 HA -0.00 0.07 0.24 -0.75 4.49 4.04 3a1gD1 SER 0 HB2 -0.00 0.04 0.05 -0.04 3.95 4.01 3a1gD1 SER 0 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 3a1gD1 GLU 2 HA 0.00 -0.09 0.32 -0.75 4.29 3.77 3a1gD1 GLU 2 HB2 0.00 -0.07 0.04 -0.04 2.09 2.02 3a1gD1 GLU 2 HB3 0.00 0.14 0.09 -0.04 1.99 2.18 3a1gD1 GLU 2 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 3a1gD1 GLU 2 HG3 0.00 0.09 0.08 -0.04 2.34 2.47 3a1gD1 ARG 3 H 0.00 0.61 -0.41 -0.55 8.46 8.11 3a1gD1 ARG 3 HA 0.00 0.02 0.49 -0.75 4.34 4.10 3a1gD1 ARG 3 HB2 0.00 -0.06 0.06 -0.04 1.90 1.87 3a1gD1 ARG 3 HB3 0.00 0.04 0.11 -0.04 1.80 1.90 3a1gD1 ARG 3 HG2 -0.00 0.21 0.17 -0.04 1.67 2.01 3a1gD1 ARG 3 HG3 -0.00 -0.04 -0.06 -0.04 1.67 1.52 3a1gD1 ARG 3 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3a1gD1 ARG 3 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.13 3a1gD1 ILE 4 H 0.00 0.46 0.26 -0.55 8.25 8.42 3a1gD1 ILE 4 HA 0.00 0.06 0.53 -0.75 4.18 4.02 3a1gD1 ILE 4 HB -0.00 0.11 0.17 -0.04 1.89 2.12 3a1gD1 ILE 4 HG12 -0.00 -0.01 0.02 -0.04 1.49 1.46 3a1gD1 ILE 4 HG13 0.00 -0.02 0.01 -0.04 1.21 1.16 3a1gD1 ILE 4 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 3a1gD1 ILE 4 HD13 -0.00 -0.00 0.05 -0.04 0.88 0.88 3a1gD1 LYS 5 H 0.00 0.17 -0.21 -0.55 8.42 7.83 3a1gD1 LYS 5 HA 0.00 0.06 0.49 -0.75 4.32 4.11 3a1gD1 LYS 5 HB2 0.00 0.11 0.08 -0.04 1.87 2.02 3a1gD1 LYS 5 HB3 0.00 0.00 -0.02 -0.04 1.79 1.73 3a1gD1 LYS 5 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 3a1gD1 LYS 5 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 3a1gD1 LYS 5 HD2 0.00 0.07 0.00 -0.04 1.69 1.72 3a1gD1 LYS 5 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3a1gD1 LYS 5 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3a1gD1 LYS 5 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 3a1gD1 GLU 6 H 0.00 0.61 -0.09 -0.55 8.60 8.57 3a1gD1 GLU 6 HA 0.00 0.01 0.60 -0.75 4.29 4.15 3a1gD1 GLU 6 HB2 0.00 0.14 0.23 -0.04 2.09 2.42 3a1gD1 GLU 6 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.88 3a1gD1 GLU 6 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 3a1gD1 GLU 6 HG3 0.00 0.19 0.07 -0.04 2.34 2.56 3a1gD1 LEU 7 H 0.00 0.59 -0.08 -0.55 8.37 8.33 3a1gD1 LEU 7 HA 0.00 -0.00 0.51 -0.75 4.35 4.10 3a1gD1 LEU 7 HB2 0.00 0.00 0.13 -0.04 1.64 1.74 3a1gD1 LEU 7 HB3 0.00 0.08 0.14 -0.04 1.64 1.82 3a1gD1 LEU 7 HG 0.00 0.02 -0.16 -0.04 1.64 1.46 3a1gD1 LEU 7 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3a1gD1 LEU 7 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3a1gD1 ARG 8 H 0.00 0.49 -0.13 -0.55 8.46 8.27 3a1gD1 ARG 8 HA 0.00 -0.00 0.37 -0.75 4.34 3.95 3a1gD1 ARG 8 HB2 0.00 -0.06 0.10 -0.04 1.90 1.90 3a1gD1 ARG 8 HB3 0.00 0.06 0.21 -0.04 1.80 2.03 3a1gD1 ARG 8 HG2 0.00 0.05 -0.30 -0.04 1.67 1.38 3a1gD1 ARG 8 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.59 3a1gD1 ARG 8 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 3a1gD1 ARG 8 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 3a1gD1 ASN 9 H 0.00 0.49 -0.21 -0.55 8.53 8.27 3a1gD1 ASN 9 HA 0.00 -0.02 0.40 -0.75 4.76 4.39 3a1gD1 ASN 9 HB2 0.00 0.02 0.14 -0.04 2.88 3.01 3a1gD1 ASN 9 HB3 0.00 0.06 0.14 -0.04 2.79 2.95 3a1gD1 ASN 9 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.86 3a1gD1 ASN 9 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 3a1gD1 LEU 10 H 0.00 0.53 -0.19 -0.55 8.37 8.17 3a1gD1 LEU 10 HA 0.00 -0.06 0.32 -0.75 4.35 3.86 3a1gD1 LEU 10 HB2 0.00 0.14 0.16 -0.04 1.64 1.91 3a1gD1 LEU 10 HB3 0.00 -0.08 0.06 -0.04 1.64 1.59 3a1gD1 LEU 10 HG 0.00 -0.11 0.01 -0.04 1.64 1.51 3a1gD1 LEU 10 HD13 0.00 0.06 -0.05 -0.04 0.93 0.90 3a1gD1 LEU 10 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 3a1gD1 SER 12 HA 0.00 -0.12 0.27 -0.75 4.49 3.89 3a1gD1 SER 12 HB2 0.00 0.16 0.05 -0.04 3.95 4.12 3a1gD1 SER 12 HB3 0.00 -0.15 0.10 -0.04 3.93 3.85 3a1gD1 GLN 13 H 0.00 0.56 0.19 -0.55 8.47 8.68 3a1gD1 GLN 13 HA 0.00 0.07 0.83 -0.75 4.36 4.51 3a1gD1 GLN 13 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 3a1gD1 GLN 13 HB3 0.00 -0.14 0.08 -0.04 2.02 1.92 3a1gD1 GLN 13 HG2 0.00 -0.04 -0.07 -0.04 2.40 2.25 3a1gD1 GLN 13 HG3 0.00 0.14 -0.34 -0.04 2.39 2.15 3a1gD1 GLN 13 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3a1gD1 GLN 13 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.59 3a1gD1 SER 14 H 0.00 0.17 0.18 -0.55 8.46 8.27 3a1gD1 SER 14 HA 0.00 0.12 0.12 -0.75 4.49 3.98 3a1gD1 SER 14 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 3a1gD1 SER 14 HB3 0.00 0.06 0.12 -0.04 3.93 4.08 3a1gD1 ARG 15 H 0.00 0.08 -0.13 -0.55 8.46 7.86 3a1gD1 ARG 15 HA 0.01 0.08 0.38 -0.75 4.34 4.06 3a1gD1 ARG 15 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 3a1gD1 ARG 15 HB3 0.00 -0.02 0.12 -0.04 1.80 1.87 3a1gD1 ARG 15 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 3a1gD1 ARG 15 HG3 0.01 0.02 -0.23 -0.04 1.67 1.42 3a1gD1 ARG 15 HD2 0.01 -0.02 0.08 -0.04 3.22 3.25 3a1gD1 ARG 15 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 3a1gD1 THR 16 H 0.00 0.14 -0.01 -0.55 8.28 7.86 3a1gD1 THR 16 HA 0.01 0.00 0.39 -0.75 4.39 4.04 3a1gD1 THR 16 HB 0.01 0.01 0.09 -0.04 4.32 4.38 3a1gD1 THR 16 HG23 0.01 -0.02 0.04 -0.04 1.22 1.20 3a1gD1 ARG 17 H 0.00 0.50 -0.11 -0.55 8.46 8.30 3a1gD1 ARG 17 HA 0.00 0.05 0.51 -0.75 4.34 4.15 3a1gD1 ARG 17 HB2 0.00 0.15 -0.11 -0.04 1.90 1.91 3a1gD1 ARG 17 HB3 0.00 -0.03 0.00 -0.04 1.80 1.73 3a1gD1 ARG 17 HG2 0.00 -0.03 -0.28 -0.04 1.67 1.33 3a1gD1 ARG 17 HG3 0.00 -0.03 -0.09 -0.04 1.67 1.51 3a1gD1 ARG 17 HD2 0.00 0.09 -0.14 -0.04 3.22 3.13 3a1gD1 ARG 17 HD3 0.00 -0.06 -0.13 -0.04 3.22 3.00 3a1gD1 GLU 18 H 0.01 0.61 -0.09 -0.55 8.60 8.58 3a1gD1 GLU 18 HA 0.01 -0.02 0.44 -0.75 4.29 3.96 3a1gD1 GLU 18 HB2 0.01 0.14 0.23 -0.04 2.09 2.42 3a1gD1 GLU 18 HB3 0.01 0.12 0.25 -0.04 1.99 2.32 3a1gD1 GLU 18 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 3a1gD1 GLU 18 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 3a1gD1 ILE 19 H 0.01 0.55 -0.02 -0.55 8.25 8.23 3a1gD1 ILE 19 HA 0.02 -0.04 0.38 -0.75 4.18 3.79 3a1gD1 ILE 19 HB 0.01 0.11 0.19 -0.04 1.89 2.16 3a1gD1 ILE 19 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 3a1gD1 ILE 19 HG13 0.01 0.13 0.10 -0.04 1.21 1.41 3a1gD1 ILE 19 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 3a1gD1 ILE 19 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 3a1gD1 LEU 20 H 0.01 0.66 -0.08 -0.55 8.37 8.41 3a1gD1 LEU 20 HA 0.01 -0.01 0.27 -0.75 4.35 3.86 3a1gD1 LEU 20 HB2 0.01 0.20 0.23 -0.04 1.64 2.03 3a1gD1 LEU 20 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.53 3a1gD1 LEU 20 HG 0.00 -0.05 0.03 -0.04 1.64 1.59 3a1gD1 LEU 20 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 3a1gD1 LEU 20 HD23 0.00 0.02 -0.01 -0.04 0.89 0.87 3a1gD1 THR 21 H 0.01 0.50 -0.24 -0.55 8.28 7.99 3a1gD1 THR 21 HA 0.00 0.07 0.59 -0.75 4.39 4.30 3a1gD1 THR 21 HB 0.01 -0.10 0.02 -0.04 4.32 4.20 3a1gD1 THR 21 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 3a1gD1 LYS 22 H 0.01 0.49 -0.03 -0.55 8.42 8.33 3a1gD1 LYS 22 HA 0.02 0.13 0.70 -0.75 4.32 4.40 3a1gD1 LYS 22 HB2 0.02 0.12 0.09 -0.04 1.87 2.05 3a1gD1 LYS 22 HB3 0.03 -0.11 0.04 -0.04 1.79 1.71 3a1gD1 LYS 22 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 3a1gD1 LYS 22 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 3a1gD1 LYS 22 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 3a1gD1 LYS 22 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 3a1gD1 LYS 22 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3a1gD1 LYS 22 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3a1gD1 THR 23 H 0.02 0.55 0.00 -0.55 8.28 8.31 3a1gD1 THR 23 HA 0.08 -0.03 0.62 -0.75 4.39 4.30 3a1gD1 THR 23 HB 0.03 0.06 0.08 -0.04 4.32 4.45 3a1gD1 THR 23 HG23 0.07 0.01 -0.04 -0.04 1.22 1.22 3a1gD1 THR 24 H 0.02 0.05 0.20 -0.55 8.28 8.01 3a1gD1 THR 24 HA -0.05 0.24 0.63 -0.75 4.39 4.45 3a1gD1 THR 24 HB -0.16 -0.09 0.13 -0.04 4.32 4.15 3a1gD1 THR 24 HG23 -0.10 0.06 0.04 -0.04 1.22 1.18 3a1gD1 VAL 25 H -0.05 0.15 0.16 -0.55 8.24 7.96 3a1gD1 VAL 25 HA -0.01 0.15 0.30 -0.75 4.13 3.82 3a1gD1 VAL 25 HB -0.03 -0.07 0.15 -0.04 2.12 2.12 3a1gD1 VAL 25 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 3a1gD1 VAL 25 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 3a1gD1 ASP 26 H -0.09 0.02 -0.12 -0.55 8.40 7.67 3a1gD1 ASP 26 HA -0.01 0.08 0.39 -0.75 4.63 4.34 3a1gD1 ASP 26 HB2 -0.19 -0.06 0.06 -0.04 2.71 2.48 3a1gD1 ASP 26 HB3 -0.02 0.03 -0.07 -0.04 2.70 2.59 3a1gD1 HIS 27 H -0.09 0.13 -0.46 -0.55 8.41 7.45 3a1gD1 HIS 27 HA 0.02 0.06 0.34 -0.75 4.63 4.30 3a1gD1 HIS 27 HB2 0.01 0.09 0.14 -0.04 3.26 3.47 3a1gD1 HIS 27 HB3 0.02 -0.03 0.13 -0.04 3.20 3.28 3a1gD1 HIS 27 HD2 0.02 0.03 -0.19 -0.04 6.97 6.79 3a1gD1 HIS 27 HE1 0.01 0.03 0.03 -0.04 7.75 7.77 3a1gD1 ALA 29 HA -0.00 -0.03 0.27 -0.75 4.34 3.83 3a1gD1 ALA 29 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3a1gD1 ILE 30 H 0.07 0.27 -0.79 -0.55 8.25 7.25 3a1gD1 ILE 30 HA 0.09 0.00 0.31 -0.75 4.18 3.83 3a1gD1 ILE 30 HB 0.10 0.13 0.17 -0.04 1.89 2.25 3a1gD1 ILE 30 HG12 0.09 -0.04 0.01 -0.04 1.49 1.50 3a1gD1 ILE 30 HG13 0.10 0.18 0.04 -0.04 1.21 1.49 3a1gD1 ILE 30 HG23 0.11 -0.01 -0.07 -0.04 0.93 0.92 3a1gD1 ILE 30 HD13 0.13 -0.03 -0.03 -0.04 0.88 0.91 3a1gD1 ILE 31 H 0.09 0.75 0.25 -0.55 8.25 8.79 3a1gD1 ILE 31 HA 0.15 0.02 0.34 -0.75 4.18 3.94 3a1gD1 ILE 31 HB 0.06 0.06 0.07 -0.04 1.89 2.03 3a1gD1 ILE 31 HG12 0.04 -0.03 0.04 -0.04 1.49 1.50 3a1gD1 ILE 31 HG13 0.05 -0.00 0.10 -0.04 1.21 1.32 3a1gD1 ILE 31 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 3a1gD1 ILE 31 HD13 0.05 -0.00 0.02 -0.04 0.88 0.91 3a1gD1 LYS 32 H 0.03 0.16 -0.40 -0.55 8.42 7.65 3a1gD1 LYS 32 HA 0.01 -0.00 0.28 -0.75 4.32 3.85 3a1gD1 LYS 32 HB2 -0.01 0.11 0.02 -0.04 1.87 1.96 3a1gD1 LYS 32 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 3a1gD1 LYS 32 HG2 0.01 0.04 -0.06 -0.04 1.46 1.40 3a1gD1 LYS 32 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.36 3a1gD1 LYS 32 HD2 0.02 -0.01 -0.18 -0.04 1.69 1.48 3a1gD1 LYS 32 HD3 0.03 -0.11 -0.17 -0.04 1.68 1.39 3a1gD1 LYS 32 HE2 0.03 0.07 -0.17 -0.04 2.99 2.88 3a1gD1 LYS 32 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.86 3a1gD1 LYS 33 H -0.11 0.59 -0.14 -0.55 8.42 8.21 3a1gD1 LYS 33 HA -0.20 -0.01 0.53 -0.75 4.32 3.89 3a1gD1 LYS 33 HB2 -0.28 -0.01 0.11 -0.04 1.87 1.65 3a1gD1 LYS 33 HB3 -0.82 0.13 0.15 -0.04 1.79 1.21 3a1gD1 LYS 33 HG2 -0.86 0.00 -0.17 -0.04 1.46 0.39 3a1gD1 LYS 33 HG3 -0.31 -0.05 0.08 -0.04 1.46 1.14 3a1gD1 LYS 33 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.42 3a1gD1 LYS 33 HD3 -0.48 0.01 -0.02 -0.04 1.68 1.15 3a1gD1 LYS 33 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 3a1gD1 LYS 33 HE3 -0.13 -0.01 -0.00 -0.04 2.99 2.80 3a1gD1 TYR 34 H -0.04 0.40 -0.26 -0.55 8.29 7.84 3a1gD1 TYR 34 HA -0.00 0.15 0.75 -0.75 4.56 4.71 3a1gD1 TYR 34 HB2 -0.00 0.01 0.12 -0.04 3.06 3.15 3a1gD1 TYR 34 HB3 -0.00 -0.05 0.15 -0.04 2.98 3.03 3a1gD1 TYR 34 HD2 -0.00 0.06 -0.01 -0.04 7.15 7.16 3a1gD1 TYR 34 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 3a1gD1 THR 35 H -0.00 0.30 -0.60 -0.55 8.28 7.42 3a1gD1 THR 35 HA 0.04 0.13 0.60 -0.75 4.39 4.41 3a1gD1 THR 35 HB 0.01 0.21 0.10 -0.04 4.32 4.59 3a1gD1 THR 35 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19