============================================================================= 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. PHE 6 1.000 2.449 6.117 -8.788 -99.200 -91.000 PHE 47 1.000 -3.692 -0.280 0.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gjzA16 GLY -1 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.63 1gjzA16 GLY -1 HA3 -0.01 -0.03 0.12 -0.51 4.01 3.58 1gjzA16 SER 0 H 0.01 0.17 0.08 -0.55 8.46 8.17 1gjzA16 SER 0 HA 0.01 0.03 0.32 -0.75 4.49 4.10 1gjzA16 SER 0 HB2 0.00 0.18 -0.10 -0.04 3.95 4.00 1gjzA16 SER 0 HB3 0.01 -0.13 0.15 -0.04 3.93 3.92 1gjzA16 MET 1 H 0.01 0.06 0.11 -0.55 8.47 8.10 1gjzA16 MET 1 HA 0.04 0.16 0.54 -0.75 4.52 4.50 1gjzA16 MET 1 HB2 0.02 -0.08 0.12 -0.04 2.15 2.18 1gjzA16 MET 1 HB3 0.02 -0.12 0.27 -0.04 2.03 2.15 1gjzA16 MET 1 HG2 0.03 0.06 0.11 -0.04 2.63 2.79 1gjzA16 MET 1 HG3 0.03 -0.00 0.20 -0.04 2.56 2.75 1gjzA16 MET 1 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.10 1gjzA16 GLN 2 H 0.02 0.49 -0.81 -0.55 8.47 7.63 1gjzA16 GLN 2 HA -0.02 -0.03 -0.31 -0.75 4.36 3.25 1gjzA16 GLN 2 HB2 -0.11 -0.14 -0.08 -0.04 2.15 1.78 1gjzA16 GLN 2 HB3 -0.04 0.20 -0.05 -0.04 2.02 2.09 1gjzA16 GLN 2 HG2 0.04 0.13 -0.03 -0.04 2.40 2.49 1gjzA16 GLN 2 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.31 1gjzA16 GLN 2 HE21 -0.21 -0.03 -0.06 -0.04 6.97 6.63 1gjzA16 GLN 2 HE22 -0.09 -0.02 -0.04 -0.04 7.69 7.51 1gjzA16 ILE 3 H 0.00 0.76 0.43 -0.55 8.25 8.89 1gjzA16 ILE 3 HA 0.16 0.05 0.65 -0.75 4.18 4.29 1gjzA16 ILE 3 HB 0.02 0.02 0.03 -0.04 1.89 1.92 1gjzA16 ILE 3 HG12 -0.00 0.31 0.27 -0.04 1.49 2.02 1gjzA16 ILE 3 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.07 1gjzA16 ILE 3 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 1gjzA16 ILE 3 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.73 1gjzA16 PHE 4 H 0.40 0.11 0.18 -0.55 8.34 8.48 1gjzA16 PHE 4 HA -0.03 0.14 0.66 -0.75 4.62 4.64 1gjzA16 PHE 4 HB2 -0.04 -0.01 0.14 -0.04 3.15 3.20 1gjzA16 PHE 4 HB3 -0.03 -0.02 -0.02 -0.04 3.06 2.95 1gjzA16 PHE 4 HD2 -0.02 -0.04 0.01 -0.04 7.28 7.19 1gjzA16 PHE 4 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.34 1gjzA16 PHE 4 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1gjzA16 VAL 5 H 0.00 0.15 0.29 -0.55 8.24 8.13 1gjzA16 VAL 5 HA 0.02 0.13 0.75 -0.75 4.13 4.29 1gjzA16 VAL 5 HB -0.01 0.04 -0.02 -0.04 2.12 2.09 1gjzA16 VAL 5 HG13 -0.01 -0.04 -0.11 -0.04 0.97 0.78 1gjzA16 VAL 5 HG23 -0.00 0.01 -0.36 -0.04 0.95 0.56 1gjzA16 LYS 6 H 0.01 0.19 0.10 -0.55 8.42 8.17 1gjzA16 LYS 6 HA 0.01 0.40 0.69 -0.75 4.32 4.66 1gjzA16 LYS 6 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 1gjzA16 LYS 6 HB3 0.01 -0.09 -0.14 -0.04 1.79 1.53 1gjzA16 LYS 6 HG2 0.02 0.05 -0.32 -0.04 1.46 1.17 1gjzA16 LYS 6 HG3 0.03 -0.07 -0.24 -0.04 1.46 1.14 1gjzA16 LYS 6 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1gjzA16 LYS 6 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1gjzA16 LYS 6 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.86 1gjzA16 LYS 6 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 1gjzA16 THR 7 H -0.00 0.32 0.16 -0.55 8.28 8.22 1gjzA16 THR 7 HA -0.00 0.17 0.35 -0.75 4.39 4.15 1gjzA16 THR 7 HB -0.00 -0.14 0.24 -0.04 4.32 4.37 1gjzA16 THR 7 HG23 -0.01 0.11 0.02 -0.04 1.22 1.31 1gjzA16 LEU 8 H -0.00 0.12 0.13 -0.55 8.37 8.07 1gjzA16 LEU 8 HA -0.00 0.16 0.39 -0.75 4.35 4.14 1gjzA16 LEU 8 HB2 -0.00 -0.10 0.15 -0.04 1.64 1.66 1gjzA16 LEU 8 HB3 -0.00 0.07 0.01 -0.04 1.64 1.68 1gjzA16 LEU 8 HG -0.00 -0.06 0.07 -0.04 1.64 1.61 1gjzA16 LEU 8 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1gjzA16 LEU 8 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 1gjzA16 THR 9 H -0.00 -0.03 -0.04 -0.55 8.28 7.66 1gjzA16 THR 9 HA 0.00 0.17 0.51 -0.75 4.39 4.31 1gjzA16 THR 9 HB -0.00 0.01 0.06 -0.04 4.32 4.35 1gjzA16 THR 9 HG23 -0.00 -0.03 -0.00 -0.04 1.22 1.15 1gjzA16 GLY 10 H -0.00 -0.28 -0.17 -0.55 8.43 7.44 1gjzA16 GLY 10 HA2 0.00 0.22 0.69 -0.51 4.01 4.41 1gjzA16 GLY 10 HA3 0.00 0.14 0.05 -0.51 4.01 3.69 1gjzA16 LYS 11 H -0.00 -0.19 0.12 -0.55 8.42 7.80 1gjzA16 LYS 11 HA -0.00 0.14 0.65 -0.75 4.32 4.35 1gjzA16 LYS 11 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1gjzA16 LYS 11 HB3 -0.01 -0.09 0.16 -0.04 1.79 1.81 1gjzA16 LYS 11 HG2 -0.02 0.28 -0.23 -0.04 1.46 1.45 1gjzA16 LYS 11 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1gjzA16 LYS 11 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.61 1gjzA16 LYS 11 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1gjzA16 LYS 11 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1gjzA16 LYS 11 HE3 -0.02 0.11 0.02 -0.04 2.99 3.05 1gjzA16 THR 12 H -0.01 0.09 0.22 -0.55 8.28 8.04 1gjzA16 THR 12 HA -0.00 0.29 0.57 -0.75 4.39 4.49 1gjzA16 THR 12 HB -0.03 -0.04 0.12 -0.04 4.32 4.34 1gjzA16 THR 12 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.99 1gjzA16 ILE 13 H -0.05 0.28 0.36 -0.55 8.25 8.28 1gjzA16 ILE 13 HA -0.08 0.08 0.87 -0.75 4.18 4.30 1gjzA16 ILE 13 HB -0.04 0.00 -0.12 -0.04 1.89 1.69 1gjzA16 ILE 13 HG12 -0.05 0.05 -0.55 -0.04 1.49 0.90 1gjzA16 ILE 13 HG13 -0.04 -0.00 -0.03 -0.04 1.21 1.10 1gjzA16 ILE 13 HG23 -0.03 0.12 -0.04 -0.04 0.93 0.94 1gjzA16 ILE 13 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1gjzA16 THR 14 H -0.12 0.11 0.12 -0.55 8.28 7.84 1gjzA16 THR 14 HA -0.21 0.32 0.61 -0.75 4.39 4.35 1gjzA16 THR 14 HB -0.12 -0.01 -0.10 -0.04 4.32 4.05 1gjzA16 THR 14 HG23 -0.34 0.02 -0.11 -0.04 1.22 0.75 1gjzA16 LEU 15 H -0.08 0.16 0.12 -0.55 8.37 8.03 1gjzA16 LEU 15 HA -0.03 0.06 0.59 -0.75 4.35 4.21 1gjzA16 LEU 15 HB2 -0.03 0.14 -0.26 -0.04 1.64 1.45 1gjzA16 LEU 15 HB3 -0.02 0.02 0.00 -0.04 1.64 1.59 1gjzA16 LEU 15 HG -0.02 0.01 -0.06 -0.04 1.64 1.53 1gjzA16 LEU 15 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1gjzA16 LEU 15 HD23 -0.01 0.01 -0.40 -0.04 0.89 0.45 1gjzA16 GLU 16 H -0.02 0.15 0.06 -0.55 8.60 8.24 1gjzA16 GLU 16 HA 0.00 0.23 0.08 -0.75 4.29 3.84 1gjzA16 GLU 16 HB2 0.00 -0.21 -0.06 -0.04 2.09 1.79 1gjzA16 GLU 16 HB3 -0.01 0.38 -0.01 -0.04 1.99 2.31 1gjzA16 GLU 16 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 1gjzA16 GLU 16 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.20 1gjzA16 VAL 17 H 0.01 0.35 0.18 -0.55 8.24 8.23 1gjzA16 VAL 17 HA 0.01 0.02 0.55 -0.75 4.13 3.96 1gjzA16 VAL 17 HB 0.01 0.00 -0.02 -0.04 2.12 2.06 1gjzA16 VAL 17 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1gjzA16 VAL 17 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1gjzA16 GLU 18 H 0.01 0.10 0.12 -0.55 8.60 8.29 1gjzA16 GLU 18 HA 0.02 0.10 0.45 -0.75 4.29 4.10 1gjzA16 GLU 18 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1gjzA16 GLU 18 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 1gjzA16 GLU 18 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1gjzA16 GLU 18 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 1gjzA16 PRO 19 HA 0.04 0.18 0.43 -0.51 4.44 4.58 1gjzA16 PRO 19 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 1gjzA16 PRO 19 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1gjzA16 PRO 19 HG2 0.02 -0.06 0.14 -0.04 2.03 2.09 1gjzA16 PRO 19 HG3 0.02 0.07 0.11 -0.04 2.03 2.20 1gjzA16 PRO 19 HD2 0.02 0.03 0.27 -0.04 3.68 3.96 1gjzA16 PRO 19 HD3 0.02 0.20 0.25 -0.04 3.65 4.08 1gjzA16 SER 20 H 0.02 0.07 -0.11 -0.55 8.46 7.90 1gjzA16 SER 20 HA 0.02 0.09 0.35 -0.75 4.49 4.19 1gjzA16 SER 20 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.87 1gjzA16 SER 20 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1gjzA16 ASP 21 H 0.02 0.08 -0.79 -0.55 8.40 7.16 1gjzA16 ASP 21 HA 0.01 -0.08 0.34 -0.75 4.63 4.15 1gjzA16 ASP 21 HB2 0.01 -0.15 0.06 -0.04 2.71 2.59 1gjzA16 ASP 21 HB3 0.02 0.25 0.00 -0.04 2.70 2.93 1gjzA16 THR 22 H 0.01 0.04 0.18 -0.55 8.28 7.97 1gjzA16 THR 22 HA 0.02 0.14 0.43 -0.75 4.39 4.23 1gjzA16 THR 22 HB 0.02 -0.08 0.11 -0.04 4.32 4.32 1gjzA16 THR 22 HG23 0.01 0.05 0.11 -0.04 1.22 1.35 1gjzA16 ILE 23 H 0.03 0.18 0.20 -0.55 8.25 8.12 1gjzA16 ILE 23 HA 0.04 0.18 0.40 -0.75 4.18 4.04 1gjzA16 ILE 23 HB 0.04 -0.06 0.11 -0.04 1.89 1.95 1gjzA16 ILE 23 HG12 0.10 0.09 0.07 -0.04 1.49 1.71 1gjzA16 ILE 23 HG13 0.06 -0.03 0.14 -0.04 1.21 1.34 1gjzA16 ILE 23 HG23 0.06 0.01 -0.03 -0.04 0.93 0.93 1gjzA16 ILE 23 HD13 0.11 0.01 0.03 -0.04 0.88 0.98 1gjzA16 GLU 24 H 0.02 0.07 -0.16 -0.55 8.60 7.99 1gjzA16 GLU 24 HA 0.02 0.13 0.34 -0.75 4.29 4.01 1gjzA16 GLU 24 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 1gjzA16 GLU 24 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1gjzA16 GLU 24 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 1gjzA16 GLU 24 HG3 0.01 0.02 -0.32 -0.04 2.34 2.01 1gjzA16 ASN 25 H 0.01 0.05 -0.35 -0.55 8.53 7.70 1gjzA16 ASN 25 HA 0.01 0.07 0.40 -0.75 4.76 4.48 1gjzA16 ASN 25 HB2 0.01 -0.06 0.07 -0.04 2.88 2.87 1gjzA16 ASN 25 HB3 0.01 0.13 0.05 -0.04 2.79 2.94 1gjzA16 ASN 25 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1gjzA16 ASN 25 HD22 0.00 0.03 -0.01 -0.04 7.74 7.71 1gjzA16 VAL 26 H 0.01 0.52 -0.20 -0.55 8.24 8.02 1gjzA16 VAL 26 HA 0.01 0.02 0.33 -0.75 4.13 3.74 1gjzA16 VAL 26 HB 0.01 0.07 0.10 -0.04 2.12 2.26 1gjzA16 VAL 26 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 1gjzA16 VAL 26 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 1gjzA16 LYS 27 H 0.01 0.61 -0.12 -0.55 8.42 8.37 1gjzA16 LYS 27 HA -0.00 0.06 0.41 -0.75 4.32 4.03 1gjzA16 LYS 27 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 1gjzA16 LYS 27 HB3 0.00 0.01 0.12 -0.04 1.79 1.89 1gjzA16 LYS 27 HG2 0.00 -0.04 0.00 -0.04 1.46 1.38 1gjzA16 LYS 27 HG3 0.01 0.28 0.09 -0.04 1.46 1.80 1gjzA16 LYS 27 HD2 0.01 0.35 0.04 -0.04 1.69 2.05 1gjzA16 LYS 27 HD3 0.02 -0.09 -0.08 -0.04 1.68 1.49 1gjzA16 LYS 27 HE2 0.02 -0.14 -0.31 -0.04 2.99 2.51 1gjzA16 LYS 27 HE3 0.01 -0.14 -0.24 -0.04 2.99 2.58 1gjzA16 ALA 28 H 0.01 0.42 -0.35 -0.55 8.40 7.93 1gjzA16 ALA 28 HA 0.00 -0.02 0.39 -0.75 4.34 3.95 1gjzA16 ALA 28 HB3 0.00 0.05 0.12 -0.04 1.41 1.55 1gjzA16 LYS 29 H 0.00 0.42 -0.44 -0.55 8.42 7.85 1gjzA16 LYS 29 HA -0.00 0.02 0.45 -0.75 4.32 4.03 1gjzA16 LYS 29 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 1gjzA16 LYS 29 HB3 -0.00 0.22 0.10 -0.04 1.79 2.06 1gjzA16 LYS 29 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.22 1gjzA16 LYS 29 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1gjzA16 LYS 29 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1gjzA16 LYS 29 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.61 1gjzA16 LYS 29 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1gjzA16 LYS 29 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1gjzA16 ILE 30 H -0.00 0.35 -0.19 -0.55 8.25 7.86 1gjzA16 ILE 30 HA -0.01 0.03 0.30 -0.75 4.18 3.74 1gjzA16 ILE 30 HB -0.00 0.22 0.11 -0.04 1.89 2.18 1gjzA16 ILE 30 HG12 -0.01 0.14 0.08 -0.04 1.49 1.67 1gjzA16 ILE 30 HG13 -0.01 -0.02 -0.03 -0.04 1.21 1.11 1gjzA16 ILE 30 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1gjzA16 ILE 30 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 1gjzA16 GLN 31 H -0.00 0.41 -0.45 -0.55 8.47 7.88 1gjzA16 GLN 31 HA -0.00 -0.09 0.16 -0.75 4.36 3.68 1gjzA16 GLN 31 HB2 -0.00 0.03 -0.03 -0.04 2.15 2.11 1gjzA16 GLN 31 HB3 -0.00 0.26 0.13 -0.04 2.02 2.37 1gjzA16 GLN 31 HG2 -0.00 -0.02 -0.34 -0.04 2.40 2.00 1gjzA16 GLN 31 HG3 -0.00 0.27 -0.11 -0.04 2.39 2.51 1gjzA16 GLN 31 HE21 0.00 -0.08 -0.00 -0.04 6.97 6.85 1gjzA16 GLN 31 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1gjzA16 ASP 32 H -0.00 0.35 -0.19 -0.55 8.40 8.01 1gjzA16 ASP 32 HA -0.00 0.02 0.33 -0.75 4.63 4.22 1gjzA16 ASP 32 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.72 1gjzA16 ASP 32 HB3 -0.00 0.13 0.14 -0.04 2.70 2.93 1gjzA16 LYS 33 H -0.01 0.40 -0.49 -0.55 8.42 7.77 1gjzA16 LYS 33 HA -0.01 -0.00 0.44 -0.75 4.32 3.99 1gjzA16 LYS 33 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 1gjzA16 LYS 33 HB3 -0.02 -0.08 -0.01 -0.04 1.79 1.64 1gjzA16 LYS 33 HG2 -0.01 0.20 -0.14 -0.04 1.46 1.47 1gjzA16 LYS 33 HG3 -0.02 -0.06 -0.14 -0.04 1.46 1.21 1gjzA16 LYS 33 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1gjzA16 LYS 33 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.51 1gjzA16 LYS 33 HE2 -0.02 0.07 0.00 -0.04 2.99 2.99 1gjzA16 LYS 33 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1gjzA16 GLU 34 H -0.01 0.37 -0.29 -0.55 8.60 8.12 1gjzA16 GLU 34 HA -0.01 0.13 0.82 -0.75 4.29 4.47 1gjzA16 GLU 34 HB2 -0.01 0.04 -0.14 -0.04 2.09 1.94 1gjzA16 GLU 34 HB3 -0.01 -0.08 0.12 -0.04 1.99 1.98 1gjzA16 GLU 34 HG2 -0.01 -0.15 0.02 -0.04 2.34 2.16 1gjzA16 GLU 34 HG3 -0.00 -0.05 -0.16 -0.04 2.34 2.09 1gjzA16 GLY 35 H -0.00 0.10 0.18 -0.55 8.43 8.16 1gjzA16 GLY 35 HA2 -0.00 0.05 0.58 -0.51 4.01 4.12 1gjzA16 GLY 35 HA3 -0.00 0.14 0.38 -0.51 4.01 4.01 1gjzA16 ILE 36 H -0.00 0.03 0.04 -0.55 8.25 7.77 1gjzA16 ILE 36 HA -0.00 0.05 0.35 -0.75 4.18 3.82 1gjzA16 ILE 36 HB -0.00 0.10 -0.14 -0.04 1.89 1.82 1gjzA16 ILE 36 HG12 -0.00 0.08 -0.07 -0.04 1.49 1.46 1gjzA16 ILE 36 HG13 -0.00 -0.10 0.06 -0.04 1.21 1.13 1gjzA16 ILE 36 HG23 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1gjzA16 ILE 36 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.65 1gjzA16 PRO 37 HA 0.00 0.13 0.41 -0.51 4.44 4.47 1gjzA16 PRO 37 HB2 0.00 -0.19 0.07 -0.04 2.28 2.12 1gjzA16 PRO 37 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 1gjzA16 PRO 37 HG2 0.00 0.02 0.09 -0.04 2.03 2.11 1gjzA16 PRO 37 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 1gjzA16 PRO 37 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 1gjzA16 PRO 37 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 1gjzA16 PRO 38 HA 0.00 0.16 0.29 -0.51 4.44 4.38 1gjzA16 PRO 38 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1gjzA16 PRO 38 HB3 0.01 -0.04 -0.16 -0.04 2.02 1.79 1gjzA16 PRO 38 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 1gjzA16 PRO 38 HG3 0.00 0.11 -0.05 -0.04 2.03 2.05 1gjzA16 PRO 38 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 1gjzA16 PRO 38 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 1gjzA16 ASP 39 H 0.01 0.07 -0.19 -0.55 8.40 7.74 1gjzA16 ASP 39 HA 0.01 0.10 0.38 -0.75 4.63 4.37 1gjzA16 ASP 39 HB2 0.01 -0.04 0.00 -0.04 2.71 2.64 1gjzA16 ASP 39 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 1gjzA16 GLN 40 H 0.01 -0.00 -0.43 -0.55 8.47 7.50 1gjzA16 GLN 40 HA 0.01 0.01 0.31 -0.75 4.36 3.93 1gjzA16 GLN 40 HB2 0.00 -0.11 0.06 -0.04 2.15 2.05 1gjzA16 GLN 40 HB3 0.00 0.17 -0.05 -0.04 2.02 2.10 1gjzA16 GLN 40 HG2 0.00 0.03 -0.13 -0.04 2.40 2.26 1gjzA16 GLN 40 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 1gjzA16 GLN 40 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1gjzA16 GLN 40 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1gjzA16 GLN 41 H 0.00 0.23 -0.44 -0.55 8.47 7.72 1gjzA16 GLN 41 HA 0.00 -0.04 0.33 -0.75 4.36 3.89 1gjzA16 GLN 41 HB2 0.00 0.16 0.06 -0.04 2.15 2.34 1gjzA16 GLN 41 HB3 -0.01 -0.02 -0.06 -0.04 2.02 1.89 1gjzA16 GLN 41 HG2 -0.00 -0.03 -0.06 -0.04 2.40 2.27 1gjzA16 GLN 41 HG3 0.00 0.16 -0.06 -0.04 2.39 2.45 1gjzA16 GLN 41 HE21 0.00 0.08 -0.26 -0.04 6.97 6.75 1gjzA16 GLN 41 HE22 -0.00 0.18 0.10 -0.04 7.69 7.93 1gjzA16 ARG 42 H -0.00 0.09 0.17 -0.55 8.46 8.17 1gjzA16 ARG 42 HA 0.02 0.13 0.76 -0.75 4.34 4.49 1gjzA16 ARG 42 HB2 0.01 0.06 0.09 -0.04 1.90 2.01 1gjzA16 ARG 42 HB3 0.00 -0.04 0.13 -0.04 1.80 1.85 1gjzA16 ARG 42 HG2 0.02 0.11 -0.30 -0.04 1.67 1.46 1gjzA16 ARG 42 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 1gjzA16 ARG 42 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 1gjzA16 ARG 42 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 1gjzA16 LEU 43 H 0.04 0.14 0.16 -0.55 8.37 8.17 1gjzA16 LEU 43 HA -0.06 0.08 0.51 -0.75 4.35 4.14 1gjzA16 LEU 43 HB2 0.17 -0.03 0.10 -0.04 1.64 1.85 1gjzA16 LEU 43 HB3 0.26 -0.01 0.01 -0.04 1.64 1.85 1gjzA16 LEU 43 HG 0.07 0.06 0.08 -0.04 1.64 1.81 1gjzA16 LEU 43 HD13 0.15 -0.02 0.00 -0.04 0.93 1.02 1gjzA16 LEU 43 HD23 0.02 0.04 -0.10 -0.04 0.89 0.81 1gjzA16 ILE 44 H -0.29 0.24 0.20 -0.55 8.25 7.85 1gjzA16 ILE 44 HA 0.08 0.10 0.79 -0.75 4.18 4.39 1gjzA16 ILE 44 HB -0.09 0.02 0.04 -0.04 1.89 1.83 1gjzA16 ILE 44 HG12 0.02 0.04 -0.09 -0.04 1.49 1.41 1gjzA16 ILE 44 HG13 -0.02 0.04 -0.84 -0.04 1.21 0.36 1gjzA16 ILE 44 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 1gjzA16 ILE 44 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1gjzA16 PHE 45 H 0.24 0.22 0.16 -0.55 8.34 8.41 1gjzA16 PHE 45 HA -0.02 0.21 0.93 -0.75 4.62 4.98 1gjzA16 PHE 45 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 1gjzA16 PHE 45 HB3 -0.01 -0.01 0.01 -0.04 3.06 3.01 1gjzA16 PHE 45 HD2 -0.00 -0.02 -0.13 -0.04 7.28 7.09 1gjzA16 PHE 45 HE2 0.00 0.01 -0.09 -0.04 7.38 7.25 1gjzA16 PHE 45 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1gjzA16 ALA 46 H 0.06 0.24 0.10 -0.55 8.40 8.25 1gjzA16 ALA 46 HA 0.04 0.05 0.65 -0.75 4.34 4.33 1gjzA16 ALA 46 HB3 -0.02 0.01 -0.12 -0.04 1.41 1.24 1gjzA16 GLY 47 H 0.02 0.13 0.12 -0.55 8.43 8.15 1gjzA16 GLY 47 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1gjzA16 GLY 47 HA3 0.01 0.05 0.52 -0.51 4.01 4.08 1gjzA16 LYS 48 H -0.01 0.13 0.05 -0.55 8.42 8.03 1gjzA16 LYS 48 HA -0.02 0.10 0.48 -0.75 4.32 4.12 1gjzA16 LYS 48 HB2 -0.05 0.14 -0.24 -0.04 1.87 1.69 1gjzA16 LYS 48 HB3 -0.05 0.01 0.07 -0.04 1.79 1.77 1gjzA16 LYS 48 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.36 1gjzA16 LYS 48 HG3 -0.03 -0.07 -0.10 -0.04 1.46 1.22 1gjzA16 LYS 48 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1gjzA16 LYS 48 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 1gjzA16 LYS 48 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.78 1gjzA16 LYS 48 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1gjzA16 GLN 49 H -0.01 0.15 0.01 -0.55 8.47 8.08 1gjzA16 GLN 49 HA -0.00 0.08 0.53 -0.75 4.36 4.20 1gjzA16 GLN 49 HB2 -0.00 0.06 -0.01 -0.04 2.15 2.16 1gjzA16 GLN 49 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1gjzA16 GLN 49 HG2 -0.00 -0.03 0.10 -0.04 2.40 2.43 1gjzA16 GLN 49 HG3 -0.00 -0.01 0.12 -0.04 2.39 2.45 1gjzA16 GLN 49 HE21 -0.00 0.02 0.00 -0.04 6.97 6.94 1gjzA16 GLN 49 HE22 -0.00 0.00 0.02 -0.04 7.69 7.66 1gjzA16 LEU 50 H -0.00 0.21 0.24 -0.55 8.37 8.27 1gjzA16 LEU 50 HA -0.00 0.05 0.29 -0.75 4.35 3.93 1gjzA16 LEU 50 HB2 0.00 -0.04 0.22 -0.04 1.64 1.78 1gjzA16 LEU 50 HB3 0.00 0.03 0.11 -0.04 1.64 1.74 1gjzA16 LEU 50 HG 0.01 -0.00 0.07 -0.04 1.64 1.68 1gjzA16 LEU 50 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 1gjzA16 LEU 50 HD23 0.00 0.05 0.15 -0.04 0.89 1.05 1gjzA16 GLU 51 H -0.00 0.26 0.37 -0.55 8.60 8.68 1gjzA16 GLU 51 HA -0.00 0.06 0.18 -0.75 4.29 3.78 1gjzA16 GLU 51 HB2 -0.00 0.06 0.12 -0.04 2.09 2.23 1gjzA16 GLU 51 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 1gjzA16 GLU 51 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 1gjzA16 GLU 51 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34