============================================================================= 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 2.555 5.961 -8.709 -99.200 -91.000 PHE 47 1.000 -3.910 -0.222 0.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gjzA2 GLY -1 HA2 0.00 -0.15 0.17 -0.51 4.01 3.53 1gjzA2 GLY -1 HA3 0.01 -0.04 0.12 -0.51 4.01 3.58 1gjzA2 SER 0 H 0.01 0.02 -0.05 -0.55 8.46 7.89 1gjzA2 SER 0 HA 0.01 0.09 0.31 -0.75 4.49 4.15 1gjzA2 SER 0 HB2 0.01 -0.05 -0.11 -0.04 3.95 3.75 1gjzA2 SER 0 HB3 0.01 0.03 -0.25 -0.04 3.93 3.68 1gjzA2 MET 1 H 0.01 -0.11 0.10 -0.55 8.47 7.92 1gjzA2 MET 1 HA 0.03 0.10 0.58 -0.75 4.52 4.47 1gjzA2 MET 1 HB2 0.04 0.06 0.01 -0.04 2.15 2.22 1gjzA2 MET 1 HB3 0.03 0.14 -0.05 -0.04 2.03 2.11 1gjzA2 MET 1 HG2 0.02 0.09 0.04 -0.04 2.63 2.74 1gjzA2 MET 1 HG3 0.03 -0.06 0.18 -0.04 2.56 2.67 1gjzA2 MET 1 HE3 0.04 0.01 -0.04 -0.04 2.10 2.07 1gjzA2 GLN 2 H 0.03 0.15 0.04 -0.55 8.47 8.14 1gjzA2 GLN 2 HA -0.01 -0.04 -0.23 -0.75 4.36 3.32 1gjzA2 GLN 2 HB2 -0.10 -0.03 -0.04 -0.04 2.15 1.93 1gjzA2 GLN 2 HB3 -0.03 -0.01 0.00 -0.04 2.02 1.94 1gjzA2 GLN 2 HG2 0.05 -0.02 0.09 -0.04 2.40 2.48 1gjzA2 GLN 2 HG3 0.06 0.05 -0.06 -0.04 2.39 2.40 1gjzA2 GLN 2 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1gjzA2 GLN 2 HE22 0.11 0.01 -0.02 -0.04 7.69 7.75 1gjzA2 ILE 3 H -0.01 0.30 0.36 -0.55 8.25 8.36 1gjzA2 ILE 3 HA 0.17 0.12 0.89 -0.75 4.18 4.61 1gjzA2 ILE 3 HB 0.03 0.03 0.01 -0.04 1.89 1.92 1gjzA2 ILE 3 HG12 -0.00 0.27 0.28 -0.04 1.49 2.00 1gjzA2 ILE 3 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.05 1gjzA2 ILE 3 HG23 0.02 0.03 0.01 -0.04 0.93 0.95 1gjzA2 ILE 3 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 1gjzA2 PHE 4 H 0.40 0.15 0.18 -0.55 8.34 8.51 1gjzA2 PHE 4 HA -0.03 0.18 0.75 -0.75 4.62 4.77 1gjzA2 PHE 4 HB2 -0.04 0.00 0.16 -0.04 3.15 3.23 1gjzA2 PHE 4 HB3 -0.03 -0.00 -0.00 -0.04 3.06 2.99 1gjzA2 PHE 4 HD2 -0.02 -0.03 -0.02 -0.04 7.28 7.17 1gjzA2 PHE 4 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.31 1gjzA2 PHE 4 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.22 1gjzA2 VAL 5 H 0.00 0.25 0.35 -0.55 8.24 8.29 1gjzA2 VAL 5 HA 0.02 0.15 0.79 -0.75 4.13 4.34 1gjzA2 VAL 5 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 1gjzA2 VAL 5 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 1gjzA2 VAL 5 HG23 0.00 0.07 -0.36 -0.04 0.95 0.62 1gjzA2 LYS 6 H 0.01 0.20 0.10 -0.55 8.42 8.18 1gjzA2 LYS 6 HA 0.00 0.45 0.66 -0.75 4.32 4.68 1gjzA2 LYS 6 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 1gjzA2 LYS 6 HB3 0.01 -0.12 -0.18 -0.04 1.79 1.46 1gjzA2 LYS 6 HG2 0.02 0.04 -0.37 -0.04 1.46 1.12 1gjzA2 LYS 6 HG3 0.03 -0.07 -0.27 -0.04 1.46 1.10 1gjzA2 LYS 6 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1gjzA2 LYS 6 HD3 0.01 0.04 -0.05 -0.04 1.68 1.65 1gjzA2 LYS 6 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.86 1gjzA2 LYS 6 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 1gjzA2 THR 7 H -0.00 0.32 0.17 -0.55 8.28 8.22 1gjzA2 THR 7 HA -0.00 0.17 0.29 -0.75 4.39 4.09 1gjzA2 THR 7 HB -0.00 -0.10 0.22 -0.04 4.32 4.39 1gjzA2 THR 7 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 1gjzA2 LEU 8 H -0.00 0.12 0.11 -0.55 8.37 8.05 1gjzA2 LEU 8 HA -0.00 0.17 0.38 -0.75 4.35 4.14 1gjzA2 LEU 8 HB2 -0.00 -0.10 0.13 -0.04 1.64 1.62 1gjzA2 LEU 8 HB3 -0.00 0.06 0.02 -0.04 1.64 1.68 1gjzA2 LEU 8 HG -0.00 -0.04 0.07 -0.04 1.64 1.62 1gjzA2 LEU 8 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1gjzA2 LEU 8 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.84 1gjzA2 THR 9 H -0.00 -0.02 -0.04 -0.55 8.28 7.67 1gjzA2 THR 9 HA 0.00 0.15 0.46 -0.75 4.39 4.25 1gjzA2 THR 9 HB 0.00 0.06 -0.03 -0.04 4.32 4.31 1gjzA2 THR 9 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 1gjzA2 GLY 10 H -0.00 -0.26 -0.23 -0.55 8.43 7.39 1gjzA2 GLY 10 HA2 0.00 0.22 0.70 -0.51 4.01 4.42 1gjzA2 GLY 10 HA3 0.00 0.14 0.02 -0.51 4.01 3.67 1gjzA2 LYS 11 H -0.00 -0.16 0.10 -0.55 8.42 7.80 1gjzA2 LYS 11 HA -0.00 0.14 0.64 -0.75 4.32 4.34 1gjzA2 LYS 11 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1gjzA2 LYS 11 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.82 1gjzA2 LYS 11 HG2 -0.02 0.23 -0.26 -0.04 1.46 1.37 1gjzA2 LYS 11 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1gjzA2 LYS 11 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1gjzA2 LYS 11 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1gjzA2 LYS 11 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1gjzA2 LYS 11 HE3 -0.02 0.08 0.00 -0.04 2.99 3.02 1gjzA2 THR 12 H -0.01 0.10 0.22 -0.55 8.28 8.05 1gjzA2 THR 12 HA -0.01 0.28 0.56 -0.75 4.39 4.47 1gjzA2 THR 12 HB -0.03 -0.05 0.13 -0.04 4.32 4.34 1gjzA2 THR 12 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.02 1gjzA2 ILE 13 H -0.05 0.33 0.42 -0.55 8.25 8.40 1gjzA2 ILE 13 HA -0.07 0.10 0.91 -0.75 4.18 4.35 1gjzA2 ILE 13 HB -0.04 0.02 0.04 -0.04 1.89 1.87 1gjzA2 ILE 13 HG12 -0.03 -0.04 0.09 -0.04 1.49 1.47 1gjzA2 ILE 13 HG13 -0.04 0.04 -0.38 -0.04 1.21 0.78 1gjzA2 ILE 13 HG23 -0.03 -0.03 -0.45 -0.04 0.93 0.38 1gjzA2 ILE 13 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.65 1gjzA2 THR 14 H -0.10 0.13 0.16 -0.55 8.28 7.92 1gjzA2 THR 14 HA -0.20 0.33 0.82 -0.75 4.39 4.59 1gjzA2 THR 14 HB -0.10 -0.04 -0.07 -0.04 4.32 4.07 1gjzA2 THR 14 HG23 -0.28 0.01 -0.08 -0.04 1.22 0.84 1gjzA2 LEU 15 H -0.07 0.06 0.20 -0.55 8.37 8.02 1gjzA2 LEU 15 HA -0.03 0.07 0.59 -0.75 4.35 4.22 1gjzA2 LEU 15 HB2 -0.03 0.15 -0.31 -0.04 1.64 1.41 1gjzA2 LEU 15 HB3 -0.02 0.00 0.02 -0.04 1.64 1.61 1gjzA2 LEU 15 HG -0.01 0.00 -0.00 -0.04 1.64 1.58 1gjzA2 LEU 15 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1gjzA2 LEU 15 HD23 -0.00 0.03 -0.35 -0.04 0.89 0.53 1gjzA2 GLU 16 H -0.02 0.16 0.07 -0.55 8.60 8.27 1gjzA2 GLU 16 HA 0.01 0.42 0.03 -0.75 4.29 3.99 1gjzA2 GLU 16 HB2 0.00 -0.13 -0.12 -0.04 2.09 1.80 1gjzA2 GLU 16 HB3 -0.01 0.01 -0.13 -0.04 1.99 1.83 1gjzA2 GLU 16 HG2 -0.01 0.01 0.08 -0.04 2.34 2.38 1gjzA2 GLU 16 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 1gjzA2 VAL 17 H 0.01 0.38 0.29 -0.55 8.24 8.38 1gjzA2 VAL 17 HA 0.01 0.05 0.60 -0.75 4.13 4.04 1gjzA2 VAL 17 HB 0.01 0.01 -0.02 -0.04 2.12 2.09 1gjzA2 VAL 17 HG13 0.00 0.04 -0.18 -0.04 0.97 0.79 1gjzA2 VAL 17 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 1gjzA2 GLU 18 H 0.01 0.11 0.14 -0.55 8.60 8.31 1gjzA2 GLU 18 HA 0.02 0.19 0.55 -0.75 4.29 4.30 1gjzA2 GLU 18 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 1gjzA2 GLU 18 HB3 0.01 -0.01 0.08 -0.04 1.99 2.04 1gjzA2 GLU 18 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 1gjzA2 GLU 18 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1gjzA2 PRO 19 HA 0.04 0.13 0.34 -0.51 4.44 4.44 1gjzA2 PRO 19 HB2 0.03 0.03 -0.04 -0.04 2.28 2.26 1gjzA2 PRO 19 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1gjzA2 PRO 19 HG2 0.02 -0.04 0.09 -0.04 2.03 2.06 1gjzA2 PRO 19 HG3 0.02 0.10 0.09 -0.04 2.03 2.19 1gjzA2 PRO 19 HD2 0.02 0.04 0.26 -0.04 3.68 3.96 1gjzA2 PRO 19 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 1gjzA2 SER 20 H 0.02 0.04 -0.33 -0.55 8.46 7.64 1gjzA2 SER 20 HA 0.02 0.08 0.35 -0.75 4.49 4.18 1gjzA2 SER 20 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 1gjzA2 SER 20 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 1gjzA2 ASP 21 H 0.02 0.18 -0.42 -0.55 8.40 7.63 1gjzA2 ASP 21 HA 0.01 -0.09 0.39 -0.75 4.63 4.19 1gjzA2 ASP 21 HB2 0.02 0.36 0.11 -0.04 2.71 3.16 1gjzA2 ASP 21 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.60 1gjzA2 THR 22 H 0.01 0.04 0.22 -0.55 8.28 8.01 1gjzA2 THR 22 HA 0.02 0.18 0.44 -0.75 4.39 4.28 1gjzA2 THR 22 HB 0.02 -0.07 0.14 -0.04 4.32 4.36 1gjzA2 THR 22 HG23 0.01 0.05 0.12 -0.04 1.22 1.36 1gjzA2 ILE 23 H 0.03 0.21 0.20 -0.55 8.25 8.15 1gjzA2 ILE 23 HA 0.03 0.16 0.39 -0.75 4.18 4.01 1gjzA2 ILE 23 HB 0.04 -0.03 0.08 -0.04 1.89 1.94 1gjzA2 ILE 23 HG12 0.09 0.08 0.06 -0.04 1.49 1.68 1gjzA2 ILE 23 HG13 0.06 -0.03 0.14 -0.04 1.21 1.34 1gjzA2 ILE 23 HG23 0.04 0.01 -0.00 -0.04 0.93 0.94 1gjzA2 ILE 23 HD13 0.11 0.01 0.02 -0.04 0.88 0.98 1gjzA2 GLU 24 H 0.02 0.04 -0.30 -0.55 8.60 7.81 1gjzA2 GLU 24 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1gjzA2 GLU 24 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 1gjzA2 GLU 24 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 1gjzA2 GLU 24 HG2 0.01 0.02 -0.31 -0.04 2.34 2.01 1gjzA2 GLU 24 HG3 0.01 0.00 0.01 -0.04 2.34 2.33 1gjzA2 ASN 25 H 0.01 0.17 -0.36 -0.55 8.53 7.81 1gjzA2 ASN 25 HA 0.01 0.08 0.48 -0.75 4.76 4.58 1gjzA2 ASN 25 HB2 0.01 0.15 0.06 -0.04 2.88 3.06 1gjzA2 ASN 25 HB3 0.01 0.02 -0.01 -0.04 2.79 2.76 1gjzA2 ASN 25 HD21 0.01 0.03 0.04 -0.04 7.03 7.06 1gjzA2 ASN 25 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 1gjzA2 VAL 26 H 0.01 0.52 -0.11 -0.55 8.24 8.11 1gjzA2 VAL 26 HA 0.00 0.03 0.31 -0.75 4.13 3.73 1gjzA2 VAL 26 HB 0.00 0.03 -0.04 -0.04 2.12 2.06 1gjzA2 VAL 26 HG13 0.02 0.03 -0.12 -0.04 0.97 0.85 1gjzA2 VAL 26 HG23 0.01 0.00 0.04 -0.04 0.95 0.97 1gjzA2 LYS 27 H 0.01 0.47 -0.27 -0.55 8.42 8.07 1gjzA2 LYS 27 HA -0.00 0.09 0.46 -0.75 4.32 4.11 1gjzA2 LYS 27 HB2 0.01 0.01 0.11 -0.04 1.87 1.95 1gjzA2 LYS 27 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1gjzA2 LYS 27 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1gjzA2 LYS 27 HG3 0.01 0.19 0.10 -0.04 1.46 1.71 1gjzA2 LYS 27 HD2 0.01 0.28 0.08 -0.04 1.69 2.02 1gjzA2 LYS 27 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 1gjzA2 LYS 27 HE2 0.02 -0.08 -0.30 -0.04 2.99 2.59 1gjzA2 LYS 27 HE3 0.01 -0.17 -0.10 -0.04 2.99 2.69 1gjzA2 ALA 28 H 0.00 0.32 -0.36 -0.55 8.40 7.81 1gjzA2 ALA 28 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1gjzA2 ALA 28 HB3 0.00 0.05 0.16 -0.04 1.41 1.58 1gjzA2 LYS 29 H 0.00 0.45 -0.37 -0.55 8.42 7.95 1gjzA2 LYS 29 HA -0.00 0.02 0.43 -0.75 4.32 4.01 1gjzA2 LYS 29 HB2 -0.00 0.16 0.03 -0.04 1.87 2.01 1gjzA2 LYS 29 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 1gjzA2 LYS 29 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.35 1gjzA2 LYS 29 HG3 0.00 0.36 0.11 -0.04 1.46 1.89 1gjzA2 LYS 29 HD2 0.00 -0.09 -0.07 -0.04 1.69 1.50 1gjzA2 LYS 29 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.65 1gjzA2 LYS 29 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1gjzA2 LYS 29 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1gjzA2 ILE 30 H -0.00 0.32 -0.33 -0.55 8.25 7.69 1gjzA2 ILE 30 HA -0.01 0.02 0.30 -0.75 4.18 3.74 1gjzA2 ILE 30 HB -0.00 0.29 0.13 -0.04 1.89 2.27 1gjzA2 ILE 30 HG12 -0.01 0.22 0.15 -0.04 1.49 1.81 1gjzA2 ILE 30 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.13 1gjzA2 ILE 30 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.75 1gjzA2 ILE 30 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1gjzA2 GLN 31 H -0.00 0.38 -0.60 -0.55 8.47 7.70 1gjzA2 GLN 31 HA -0.00 -0.32 0.44 -0.75 4.36 3.73 1gjzA2 GLN 31 HB2 -0.00 0.21 0.15 -0.04 2.15 2.47 1gjzA2 GLN 31 HB3 -0.00 -0.08 -0.04 -0.04 2.02 1.85 1gjzA2 GLN 31 HG2 -0.00 0.06 -0.19 -0.04 2.40 2.23 1gjzA2 GLN 31 HG3 -0.00 0.17 0.08 -0.04 2.39 2.61 1gjzA2 GLN 31 HE21 0.00 -0.07 -0.11 -0.04 6.97 6.75 1gjzA2 GLN 31 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1gjzA2 ASP 32 H -0.00 0.32 -0.10 -0.55 8.40 8.06 1gjzA2 ASP 32 HA -0.00 0.02 0.32 -0.75 4.63 4.21 1gjzA2 ASP 32 HB2 -0.00 -0.06 0.11 -0.04 2.71 2.72 1gjzA2 ASP 32 HB3 -0.01 0.14 0.13 -0.04 2.70 2.92 1gjzA2 LYS 33 H -0.01 0.46 -0.40 -0.55 8.42 7.92 1gjzA2 LYS 33 HA -0.01 -0.01 0.38 -0.75 4.32 3.92 1gjzA2 LYS 33 HB2 -0.01 0.10 0.13 -0.04 1.87 2.05 1gjzA2 LYS 33 HB3 -0.02 -0.07 -0.01 -0.04 1.79 1.66 1gjzA2 LYS 33 HG2 -0.01 0.19 -0.20 -0.04 1.46 1.40 1gjzA2 LYS 33 HG3 -0.02 -0.05 -0.15 -0.04 1.46 1.20 1gjzA2 LYS 33 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 1gjzA2 LYS 33 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1gjzA2 LYS 33 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1gjzA2 LYS 33 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1gjzA2 GLU 34 H -0.01 0.34 -0.39 -0.55 8.60 8.00 1gjzA2 GLU 34 HA -0.01 0.11 0.74 -0.75 4.29 4.38 1gjzA2 GLU 34 HB2 -0.01 0.02 -0.17 -0.04 2.09 1.89 1gjzA2 GLU 34 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 1gjzA2 GLU 34 HG2 -0.01 -0.17 -0.03 -0.04 2.34 2.09 1gjzA2 GLU 34 HG3 -0.00 0.06 -0.27 -0.04 2.34 2.09 1gjzA2 GLY 35 H -0.00 0.04 0.17 -0.55 8.43 8.09 1gjzA2 GLY 35 HA2 -0.00 0.15 0.89 -0.51 4.01 4.54 1gjzA2 GLY 35 HA3 -0.00 0.04 0.35 -0.51 4.01 3.88 1gjzA2 ILE 36 H -0.00 0.15 0.11 -0.55 8.25 7.95 1gjzA2 ILE 36 HA -0.00 0.19 0.77 -0.75 4.18 4.38 1gjzA2 ILE 36 HB -0.00 0.07 -0.10 -0.04 1.89 1.82 1gjzA2 ILE 36 HG12 -0.00 0.04 -0.14 -0.04 1.49 1.34 1gjzA2 ILE 36 HG13 -0.00 -0.13 -0.35 -0.04 1.21 0.69 1gjzA2 ILE 36 HG23 -0.00 0.04 0.00 -0.04 0.93 0.93 1gjzA2 ILE 36 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.74 1gjzA2 PRO 37 HA 0.00 0.08 0.35 -0.51 4.44 4.37 1gjzA2 PRO 37 HB2 0.00 -0.09 0.04 -0.04 2.28 2.19 1gjzA2 PRO 37 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1gjzA2 PRO 37 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 1gjzA2 PRO 37 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1gjzA2 PRO 37 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 1gjzA2 PRO 37 HD3 0.00 0.18 0.09 -0.04 3.65 3.88 1gjzA2 PRO 38 HA 0.00 0.15 0.37 -0.51 4.44 4.46 1gjzA2 PRO 38 HB2 0.01 0.00 -0.00 -0.04 2.28 2.25 1gjzA2 PRO 38 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1gjzA2 PRO 38 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 1gjzA2 PRO 38 HG3 0.00 0.08 -0.05 -0.04 2.03 2.03 1gjzA2 PRO 38 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 1gjzA2 PRO 38 HD3 0.00 0.15 0.18 -0.04 3.65 3.95 1gjzA2 ASP 39 H 0.01 0.07 -0.17 -0.55 8.40 7.76 1gjzA2 ASP 39 HA 0.01 0.09 0.34 -0.75 4.63 4.31 1gjzA2 ASP 39 HB2 0.01 0.05 -0.01 -0.04 2.71 2.71 1gjzA2 ASP 39 HB3 0.01 -0.03 0.06 -0.04 2.70 2.69 1gjzA2 GLN 40 H 0.00 0.04 -0.52 -0.55 8.47 7.45 1gjzA2 GLN 40 HA 0.01 0.01 0.31 -0.75 4.36 3.93 1gjzA2 GLN 40 HB2 0.00 0.24 -0.04 -0.04 2.15 2.31 1gjzA2 GLN 40 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.90 1gjzA2 GLN 40 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.35 1gjzA2 GLN 40 HG3 0.00 -0.13 -0.03 -0.04 2.39 2.19 1gjzA2 GLN 40 HE21 0.00 0.02 0.05 -0.04 6.97 7.00 1gjzA2 GLN 40 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1gjzA2 GLN 41 H 0.00 0.18 -0.30 -0.55 8.47 7.80 1gjzA2 GLN 41 HA -0.00 -0.03 0.36 -0.75 4.36 3.94 1gjzA2 GLN 41 HB2 0.00 0.13 0.12 -0.04 2.15 2.36 1gjzA2 GLN 41 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.91 1gjzA2 GLN 41 HG2 -0.00 -0.00 -0.02 -0.04 2.40 2.33 1gjzA2 GLN 41 HG3 -0.00 0.10 -0.00 -0.04 2.39 2.45 1gjzA2 GLN 41 HE21 -0.00 0.17 -0.14 -0.04 6.97 6.95 1gjzA2 GLN 41 HE22 -0.00 0.21 0.12 -0.04 7.69 7.98 1gjzA2 ARG 42 H -0.00 0.09 0.19 -0.55 8.46 8.19 1gjzA2 ARG 42 HA 0.01 0.11 0.69 -0.75 4.34 4.41 1gjzA2 ARG 42 HB2 0.01 0.06 0.10 -0.04 1.90 2.03 1gjzA2 ARG 42 HB3 -0.00 -0.04 0.13 -0.04 1.80 1.85 1gjzA2 ARG 42 HG2 0.01 0.09 -0.32 -0.04 1.67 1.42 1gjzA2 ARG 42 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 1gjzA2 ARG 42 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1gjzA2 ARG 42 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1gjzA2 LEU 43 H 0.03 0.14 0.17 -0.55 8.37 8.17 1gjzA2 LEU 43 HA -0.08 0.08 0.53 -0.75 4.35 4.13 1gjzA2 LEU 43 HB2 0.13 -0.02 0.15 -0.04 1.64 1.86 1gjzA2 LEU 43 HB3 0.25 -0.02 -0.02 -0.04 1.64 1.81 1gjzA2 LEU 43 HG 0.12 -0.06 0.02 -0.04 1.64 1.68 1gjzA2 LEU 43 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1gjzA2 LEU 43 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1gjzA2 ILE 44 H -0.33 0.24 0.21 -0.55 8.25 7.82 1gjzA2 ILE 44 HA 0.06 0.10 0.79 -0.75 4.18 4.39 1gjzA2 ILE 44 HB -0.10 0.02 0.04 -0.04 1.89 1.81 1gjzA2 ILE 44 HG12 0.01 0.04 -0.09 -0.04 1.49 1.41 1gjzA2 ILE 44 HG13 -0.03 0.03 -0.85 -0.04 1.21 0.32 1gjzA2 ILE 44 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1gjzA2 ILE 44 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1gjzA2 PHE 45 H 0.23 0.22 0.16 -0.55 8.34 8.40 1gjzA2 PHE 45 HA -0.02 0.20 0.92 -0.75 4.62 4.96 1gjzA2 PHE 45 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.11 1gjzA2 PHE 45 HB3 -0.02 -0.01 0.01 -0.04 3.06 3.01 1gjzA2 PHE 45 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.11 1gjzA2 PHE 45 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 1gjzA2 PHE 45 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1gjzA2 ALA 46 H 0.05 0.25 0.11 -0.55 8.40 8.26 1gjzA2 ALA 46 HA 0.04 0.03 0.66 -0.75 4.34 4.32 1gjzA2 ALA 46 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 1gjzA2 GLY 47 H 0.02 0.10 0.02 -0.55 8.43 8.03 1gjzA2 GLY 47 HA2 0.00 -0.03 0.38 -0.51 4.01 3.86 1gjzA2 GLY 47 HA3 0.00 0.15 0.48 -0.51 4.01 4.14 1gjzA2 LYS 48 H -0.00 0.12 0.08 -0.55 8.42 8.06 1gjzA2 LYS 48 HA -0.01 0.14 0.42 -0.75 4.32 4.11 1gjzA2 LYS 48 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 1gjzA2 LYS 48 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.93 1gjzA2 LYS 48 HG2 -0.00 0.00 0.02 -0.04 1.46 1.44 1gjzA2 LYS 48 HG3 -0.01 -0.04 -0.11 -0.04 1.46 1.27 1gjzA2 LYS 48 HD2 -0.01 0.07 -0.08 -0.04 1.69 1.63 1gjzA2 LYS 48 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1gjzA2 LYS 48 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1gjzA2 LYS 48 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 1gjzA2 GLN 49 H -0.02 0.64 0.23 -0.55 8.47 8.77 1gjzA2 GLN 49 HA -0.01 -0.02 0.34 -0.75 4.36 3.91 1gjzA2 GLN 49 HB2 -0.02 0.04 -0.04 -0.04 2.15 2.09 1gjzA2 GLN 49 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.94 1gjzA2 GLN 49 HG2 -0.05 0.09 0.15 -0.04 2.40 2.55 1gjzA2 GLN 49 HG3 -0.03 -0.03 0.15 -0.04 2.39 2.44 1gjzA2 GLN 49 HE21 -0.03 0.11 0.00 -0.04 6.97 7.01 1gjzA2 GLN 49 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.55 1gjzA2 LEU 50 H -0.01 0.22 0.27 -0.55 8.37 8.31 1gjzA2 LEU 50 HA -0.01 -0.00 0.27 -0.75 4.35 3.86 1gjzA2 LEU 50 HB2 -0.00 -0.02 0.21 -0.04 1.64 1.78 1gjzA2 LEU 50 HB3 -0.00 -0.01 0.11 -0.04 1.64 1.69 1gjzA2 LEU 50 HG -0.00 0.08 0.20 -0.04 1.64 1.88 1gjzA2 LEU 50 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.93 1gjzA2 LEU 50 HD23 -0.00 0.01 0.05 -0.04 0.89 0.90 1gjzA2 GLU 51 H -0.01 0.22 0.33 -0.55 8.60 8.59 1gjzA2 GLU 51 HA -0.01 0.02 0.23 -0.75 4.29 3.78 1gjzA2 GLU 51 HB2 -0.00 -0.05 -0.08 -0.04 2.09 1.92 1gjzA2 GLU 51 HB3 -0.00 0.19 -0.11 -0.04 1.99 2.02 1gjzA2 GLU 51 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 1gjzA2 GLU 51 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32