============================================================================= 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 11 1.000 5.720 -2.048 1.762 -99.200 -91.000 PHE 23 1.000 -8.569 4.096 -0.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knzA2 GLY 1 HA2 -0.00 -0.07 0.14 -0.51 4.01 3.56 2knzA2 GLY 1 HA3 -0.01 -0.03 0.21 -0.51 4.01 3.67 2knzA2 PRO 2 HA 0.02 0.08 0.51 -0.51 4.44 4.55 2knzA2 PRO 2 HB2 -0.06 0.08 -0.11 -0.04 2.28 2.14 2knzA2 PRO 2 HB3 -0.13 -0.04 0.11 -0.04 2.02 1.92 2knzA2 PRO 2 HG2 -0.08 0.01 0.05 -0.04 2.03 1.97 2knzA2 PRO 2 HG3 -0.08 0.03 0.06 -0.04 2.03 1.99 2knzA2 PRO 2 HD2 -0.03 0.12 0.15 -0.04 3.68 3.88 2knzA2 PRO 2 HD3 -0.03 0.09 0.16 -0.04 3.65 3.83 2knzA2 LEU 3 H 0.08 0.08 0.08 -0.55 8.37 8.06 2knzA2 LEU 3 HA 0.03 0.11 0.48 -0.75 4.35 4.21 2knzA2 LEU 3 HB2 0.05 0.01 0.04 -0.04 1.64 1.70 2knzA2 LEU 3 HB3 0.07 0.08 0.12 -0.04 1.64 1.88 2knzA2 LEU 3 HG 0.08 -0.14 0.05 -0.04 1.64 1.58 2knzA2 LEU 3 HD13 0.08 0.02 0.01 -0.04 0.93 0.99 2knzA2 LEU 3 HD23 0.28 -0.01 0.03 -0.04 0.89 1.14 2knzA2 GLY 4 H 0.01 0.31 0.27 -0.55 8.43 8.47 2knzA2 GLY 4 HA2 0.00 0.08 0.32 -0.51 4.01 3.91 2knzA2 GLY 4 HA3 0.01 -0.05 0.27 -0.51 4.01 3.73 2knzA2 SER 5 H 0.00 0.13 0.08 -0.55 8.46 8.13 2knzA2 SER 5 HA -0.02 0.22 0.90 -0.75 4.49 4.84 2knzA2 SER 5 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.09 2knzA2 SER 5 HB3 -0.01 -0.00 0.20 -0.04 3.93 4.08 2knzA2 MET 6 H 0.00 0.50 -0.28 -0.55 8.47 8.15 2knzA2 MET 6 HA 0.01 0.12 0.77 -0.75 4.52 4.66 2knzA2 MET 6 HB2 0.05 -0.12 0.22 -0.04 2.15 2.25 2knzA2 MET 6 HB3 0.02 0.10 -0.03 -0.04 2.03 2.09 2knzA2 MET 6 HG2 0.02 -0.02 -0.10 -0.04 2.63 2.49 2knzA2 MET 6 HG3 0.05 0.03 -0.01 -0.04 2.56 2.60 2knzA2 MET 6 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.08 2knzA2 PRO 7 HA -0.06 0.14 0.43 -0.51 4.44 4.44 2knzA2 PRO 7 HB2 -0.41 0.04 0.09 -0.04 2.28 1.96 2knzA2 PRO 7 HB3 -0.37 0.06 0.09 -0.04 2.02 1.76 2knzA2 PRO 7 HG2 -0.12 0.08 -0.01 -0.04 2.03 1.93 2knzA2 PRO 7 HG3 -0.09 0.21 -0.05 -0.04 2.03 2.05 2knzA2 PRO 7 HD2 -0.06 0.10 -0.06 -0.04 3.68 3.62 2knzA2 PRO 7 HD3 -0.03 0.07 -0.15 -0.04 3.65 3.49 2knzA2 GLU 8 H 0.01 -0.03 -0.43 -0.55 8.60 7.61 2knzA2 GLU 8 HA 0.13 -0.03 0.42 -0.75 4.29 4.06 2knzA2 GLU 8 HB2 -0.00 0.07 -0.01 -0.04 2.09 2.11 2knzA2 GLU 8 HB3 0.03 0.01 0.08 -0.04 1.99 2.08 2knzA2 GLU 8 HG2 0.01 -0.03 0.16 -0.04 2.34 2.44 2knzA2 GLU 8 HG3 -0.07 0.08 -0.22 -0.04 2.34 2.09 2knzA2 VAL 9 H 0.05 -0.12 -0.13 -0.55 8.24 7.50 2knzA2 VAL 9 HA 0.04 0.12 0.50 -0.75 4.13 4.04 2knzA2 VAL 9 HB 0.05 0.11 0.17 -0.04 2.12 2.40 2knzA2 VAL 9 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 2knzA2 VAL 9 HG23 0.02 -0.01 0.11 -0.04 0.95 1.03 2knzA2 ARG 10 H 0.16 0.19 -0.14 -0.55 8.46 8.13 2knzA2 ARG 10 HA 0.04 0.26 0.91 -0.75 4.34 4.79 2knzA2 ARG 10 HB2 0.15 -0.03 0.08 -0.04 1.90 2.06 2knzA2 ARG 10 HB3 -0.03 0.04 0.06 -0.04 1.80 1.83 2knzA2 ARG 10 HG2 0.09 0.02 0.00 -0.04 1.67 1.74 2knzA2 ARG 10 HG3 0.05 0.08 0.03 -0.04 1.67 1.80 2knzA2 ARG 10 HD2 0.03 0.08 -0.16 -0.04 3.22 3.13 2knzA2 ARG 10 HD3 0.02 0.01 -0.04 -0.04 3.22 3.18 2knzA2 PHE 11 H 0.47 0.03 -0.25 -0.55 8.34 8.04 2knzA2 PHE 11 HA -0.01 0.05 0.13 -0.75 4.62 4.04 2knzA2 PHE 11 HB2 -0.00 0.17 0.04 -0.04 3.15 3.32 2knzA2 PHE 11 HB3 -0.00 -0.02 -0.00 -0.04 3.06 2.99 2knzA2 PHE 11 HD2 -0.00 -0.14 0.01 -0.04 7.28 7.10 2knzA2 PHE 11 HE2 -0.01 0.08 -0.12 -0.04 7.38 7.29 2knzA2 PHE 11 HZ -0.01 0.07 -0.03 -0.04 7.32 7.31 2knzA2 GLN 12 H 0.16 0.14 -0.05 -0.55 8.47 8.17 2knzA2 GLN 12 HA 0.08 0.02 0.20 -0.75 4.36 3.91 2knzA2 GLN 12 HB2 0.06 -0.10 0.18 -0.04 2.15 2.25 2knzA2 GLN 12 HB3 0.05 0.15 0.06 -0.04 2.02 2.24 2knzA2 GLN 12 HG2 0.04 -0.02 -0.03 -0.04 2.40 2.34 2knzA2 GLN 12 HG3 0.04 -0.02 0.03 -0.04 2.39 2.40 2knzA2 GLN 12 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2knzA2 GLN 12 HE22 0.01 0.02 -0.03 -0.04 7.69 7.66 2knzA2 GLN 13 H 0.05 0.27 -0.41 -0.55 8.47 7.85 2knzA2 GLN 13 HA 0.02 0.06 0.42 -0.75 4.36 4.10 2knzA2 GLN 13 HB2 0.02 0.12 0.06 -0.04 2.15 2.31 2knzA2 GLN 13 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 2knzA2 GLN 13 HG2 0.03 0.07 -0.00 -0.04 2.40 2.46 2knzA2 GLN 13 HG3 0.02 0.05 0.06 -0.04 2.39 2.47 2knzA2 GLN 13 HE21 0.03 -0.08 -0.14 -0.04 6.97 6.74 2knzA2 GLN 13 HE22 0.02 0.01 -0.08 -0.04 7.69 7.60 2knzA2 GLN 14 H 0.01 0.51 -0.13 -0.55 8.47 8.31 2knzA2 GLN 14 HA -0.02 0.04 0.48 -0.75 4.36 4.11 2knzA2 GLN 14 HB2 -0.07 0.19 0.11 -0.04 2.15 2.33 2knzA2 GLN 14 HB3 -0.07 -0.08 -0.02 -0.04 2.02 1.80 2knzA2 GLN 14 HG2 -0.10 -0.12 -0.04 -0.04 2.40 2.11 2knzA2 GLN 14 HG3 -0.05 -0.04 0.06 -0.04 2.39 2.32 2knzA2 GLN 14 HE21 -0.13 -0.13 -0.03 -0.04 6.97 6.64 2knzA2 GLN 14 HE22 -0.05 -0.02 0.09 -0.04 7.69 7.67 2knzA2 LEU 15 H 0.03 0.47 -0.38 -0.55 8.37 7.95 2knzA2 LEU 15 HA 0.03 0.00 0.47 -0.75 4.35 4.09 2knzA2 LEU 15 HB2 0.05 0.15 0.11 -0.04 1.64 1.92 2knzA2 LEU 15 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.59 2knzA2 LEU 15 HG 0.11 0.38 -0.35 -0.04 1.64 1.74 2knzA2 LEU 15 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 2knzA2 LEU 15 HD23 0.06 -0.04 -0.23 -0.04 0.89 0.64 2knzA2 GLU 16 H 0.03 0.60 -0.05 -0.55 8.60 8.63 2knzA2 GLU 16 HA 0.03 0.06 0.64 -0.75 4.29 4.27 2knzA2 GLU 16 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 2knzA2 GLU 16 HB3 0.02 -0.03 0.08 -0.04 1.99 2.03 2knzA2 GLU 16 HG2 0.03 -0.06 0.03 -0.04 2.34 2.29 2knzA2 GLU 16 HG3 0.03 0.44 0.15 -0.04 2.34 2.92 2knzA2 GLN 17 H 0.02 0.33 -0.33 -0.55 8.47 7.94 2knzA2 GLN 17 HA 0.02 0.09 0.52 -0.75 4.36 4.24 2knzA2 GLN 17 HB2 0.00 0.05 0.13 -0.04 2.15 2.29 2knzA2 GLN 17 HB3 0.00 0.23 0.25 -0.04 2.02 2.46 2knzA2 GLN 17 HG2 0.00 -0.00 -0.18 -0.04 2.40 2.18 2knzA2 GLN 17 HG3 0.01 -0.00 0.00 -0.04 2.39 2.36 2knzA2 GLN 17 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2knzA2 GLN 17 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2knzA2 LEU 18 H 0.02 0.60 -0.02 -0.55 8.37 8.42 2knzA2 LEU 18 HA 0.10 0.03 0.45 -0.75 4.35 4.18 2knzA2 LEU 18 HB2 0.05 0.08 0.16 -0.04 1.64 1.89 2knzA2 LEU 18 HB3 0.12 -0.04 0.01 -0.04 1.64 1.68 2knzA2 LEU 18 HG -0.04 0.11 0.07 -0.04 1.64 1.74 2knzA2 LEU 18 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 2knzA2 LEU 18 HD23 -0.20 -0.00 -0.01 -0.04 0.89 0.63 2knzA2 ASN 19 H 0.06 0.43 -0.33 -0.55 8.53 8.15 2knzA2 ASN 19 HA 0.07 0.18 0.35 -0.75 4.76 4.60 2knzA2 ASN 19 HB2 0.04 0.25 0.34 -0.04 2.88 3.47 2knzA2 ASN 19 HB3 0.04 0.27 0.16 -0.04 2.79 3.22 2knzA2 ASN 19 HD21 0.02 0.09 -0.22 -0.04 7.03 6.88 2knzA2 ASN 19 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.62 2knzA2 SER 20 H 0.05 0.33 -0.73 -0.55 8.46 7.57 2knzA2 SER 20 HA 0.02 0.06 0.49 -0.75 4.49 4.31 2knzA2 SER 20 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 2knzA2 SER 20 HB3 0.03 0.12 0.11 -0.04 3.93 4.16 2knzA2 MET 21 H 0.09 0.25 -0.31 -0.55 8.47 7.95 2knzA2 MET 21 HA 0.07 0.05 0.47 -0.75 4.52 4.36 2knzA2 MET 21 HB2 0.39 0.11 0.19 -0.04 2.15 2.79 2knzA2 MET 21 HB3 0.30 -0.05 0.08 -0.04 2.03 2.32 2knzA2 MET 21 HG2 0.08 0.29 0.07 -0.04 2.63 3.04 2knzA2 MET 21 HG3 0.10 -0.14 -0.02 -0.04 2.56 2.45 2knzA2 MET 21 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.14 2knzA2 GLY 22 H 0.03 0.22 -0.55 -0.55 8.43 7.59 2knzA2 GLY 22 HA2 -0.08 0.03 0.22 -0.51 4.01 3.66 2knzA2 GLY 22 HA3 -0.19 0.18 0.84 -0.51 4.01 4.32 2knzA2 PHE 23 H 0.13 0.55 0.05 -0.55 8.34 8.52 2knzA2 PHE 23 HA 0.00 0.11 0.89 -0.75 4.62 4.86 2knzA2 PHE 23 HB2 0.00 0.06 0.04 -0.04 3.15 3.21 2knzA2 PHE 23 HB3 0.00 -0.10 -0.09 -0.04 3.06 2.83 2knzA2 PHE 23 HD2 0.00 -0.05 -0.10 -0.04 7.28 7.09 2knzA2 PHE 23 HE2 -0.00 0.05 -0.11 -0.04 7.38 7.28 2knzA2 PHE 23 HZ -0.00 0.03 -0.12 -0.04 7.32 7.18 2knzA2 ILE 24 H 0.06 0.20 0.06 -0.55 8.25 8.01 2knzA2 ILE 24 HA 0.07 0.24 0.82 -0.75 4.18 4.56 2knzA2 ILE 24 HB 0.02 -0.04 0.15 -0.04 1.89 1.98 2knzA2 ILE 24 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 2knzA2 ILE 24 HG13 -0.00 0.02 -0.05 -0.04 1.21 1.14 2knzA2 ILE 24 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 2knzA2 ILE 24 HD13 -0.03 -0.00 -0.28 -0.04 0.88 0.53 2knzA2 ASN 25 H 0.11 0.09 -0.05 -0.55 8.53 8.13 2knzA2 ASN 25 HA 0.05 0.17 0.72 -0.75 4.76 4.94 2knzA2 ASN 25 HB2 0.09 0.10 0.15 -0.04 2.88 3.18 2knzA2 ASN 25 HB3 0.09 -0.09 0.22 -0.04 2.79 2.97 2knzA2 ASN 25 HD21 0.04 -0.16 -0.04 -0.04 7.03 6.83 2knzA2 ASN 25 HD22 0.03 0.11 0.02 -0.04 7.74 7.86 2knzA2 ARG 26 H 0.04 0.53 0.08 -0.55 8.46 8.56 2knzA2 ARG 26 HA 0.05 0.06 0.18 -0.75 4.34 3.87 2knzA2 ARG 26 HB2 0.03 0.03 0.16 -0.04 1.90 2.07 2knzA2 ARG 26 HB3 0.03 0.02 -0.05 -0.04 1.80 1.77 2knzA2 ARG 26 HG2 0.04 0.10 0.03 -0.04 1.67 1.80 2knzA2 ARG 26 HG3 0.03 0.04 0.03 -0.04 1.67 1.73 2knzA2 ARG 26 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2knzA2 ARG 26 HD3 0.05 -0.11 0.03 -0.04 3.22 3.15 2knzA2 GLU 27 H 0.03 0.12 -0.24 -0.55 8.60 7.96 2knzA2 GLU 27 HA 0.03 0.07 0.32 -0.75 4.29 3.96 2knzA2 GLU 27 HB2 0.03 0.01 0.02 -0.04 2.09 2.10 2knzA2 GLU 27 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 2knzA2 GLU 27 HG2 0.02 0.08 0.02 -0.04 2.34 2.41 2knzA2 GLU 27 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2knzA2 ALA 28 H 0.04 0.12 -0.28 -0.55 8.40 7.74 2knzA2 ALA 28 HA 0.03 0.09 0.37 -0.75 4.34 4.08 2knzA2 ALA 28 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 2knzA2 ASN 29 H 0.05 0.73 -0.11 -0.55 8.53 8.65 2knzA2 ASN 29 HA -0.03 0.05 0.28 -0.75 4.76 4.31 2knzA2 ASN 29 HB2 0.05 0.03 0.08 -0.04 2.88 3.00 2knzA2 ASN 29 HB3 0.03 -0.03 -0.05 -0.04 2.79 2.70 2knzA2 ASN 29 HD21 0.07 0.01 -0.04 -0.04 7.03 7.02 2knzA2 ASN 29 HD22 0.13 0.53 -0.42 -0.04 7.74 7.94 2knzA2 LEU 30 H 0.07 0.76 0.00 -0.55 8.37 8.66 2knzA2 LEU 30 HA 0.16 -0.00 0.28 -0.75 4.35 4.03 2knzA2 LEU 30 HB2 0.31 0.01 0.01 -0.04 1.64 1.93 2knzA2 LEU 30 HB3 0.25 -0.05 0.02 -0.04 1.64 1.82 2knzA2 LEU 30 HG 0.08 0.43 0.09 -0.04 1.64 2.20 2knzA2 LEU 30 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2knzA2 LEU 30 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.80 2knzA2 GLN 31 H 0.07 0.46 -0.32 -0.55 8.47 8.13 2knzA2 GLN 31 HA 0.09 0.02 0.55 -0.75 4.36 4.27 2knzA2 GLN 31 HB2 0.03 0.28 0.24 -0.04 2.15 2.66 2knzA2 GLN 31 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 2knzA2 GLN 31 HG2 0.04 -0.08 0.06 -0.04 2.40 2.38 2knzA2 GLN 31 HG3 0.03 -0.02 0.03 -0.04 2.39 2.38 2knzA2 GLN 31 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2knzA2 GLN 31 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2knzA2 ALA 32 H 0.02 0.46 -0.39 -0.55 8.40 7.94 2knzA2 ALA 32 HA -0.02 0.09 0.54 -0.75 4.34 4.20 2knzA2 ALA 32 HB3 -0.06 0.06 0.18 -0.04 1.41 1.55 2knzA2 LEU 33 H -0.02 0.35 -0.19 -0.55 8.37 7.97 2knzA2 LEU 33 HA -0.22 -0.06 0.52 -0.75 4.35 3.84 2knzA2 LEU 33 HB2 -0.16 0.11 0.14 -0.04 1.64 1.69 2knzA2 LEU 33 HB3 -1.24 -0.06 -0.01 -0.04 1.64 0.28 2knzA2 LEU 33 HG -0.25 -0.11 -0.16 -0.04 1.64 1.08 2knzA2 LEU 33 HD13 -0.08 0.02 -0.20 -0.04 0.93 0.63 2knzA2 LEU 33 HD23 -0.35 -0.02 -0.10 -0.04 0.89 0.38 2knzA2 ILE 34 H 0.14 0.34 -0.39 -0.55 8.25 7.79 2knzA2 ILE 34 HA 0.41 0.03 0.62 -0.75 4.18 4.49 2knzA2 ILE 34 HB 0.11 0.17 0.17 -0.04 1.89 2.30 2knzA2 ILE 34 HG12 0.29 -0.08 0.01 -0.04 1.49 1.66 2knzA2 ILE 34 HG13 0.28 0.39 0.05 -0.04 1.21 1.89 2knzA2 ILE 34 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.92 2knzA2 ILE 34 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 2knzA2 ALA 35 H 0.03 0.38 -0.19 -0.55 8.40 8.08 2knzA2 ALA 35 HA 0.02 0.12 0.50 -0.75 4.34 4.22 2knzA2 ALA 35 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2knzA2 THR 36 H -0.04 0.09 -0.42 -0.55 8.28 7.35 2knzA2 THR 36 HA -0.04 0.23 0.81 -0.75 4.39 4.64 2knzA2 THR 36 HB -0.07 -0.12 0.12 -0.04 4.32 4.21 2knzA2 THR 36 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.94 2knzA2 GLY 37 H -0.07 0.27 -0.29 -0.55 8.43 7.80 2knzA2 GLY 37 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 2knzA2 GLY 37 HA3 -0.02 0.10 0.42 -0.51 4.01 4.00 2knzA2 GLY 38 H -0.30 0.08 -0.08 -0.55 8.43 7.60 2knzA2 GLY 38 HA2 -0.37 -0.05 0.18 -0.51 4.01 3.25 2knzA2 GLY 38 HA3 -0.18 0.23 0.77 -0.51 4.01 4.32 2knzA2 ASP 39 H -0.14 0.06 -0.29 -0.55 8.40 7.48 2knzA2 ASP 39 HA -0.07 0.21 0.97 -0.75 4.63 4.98 2knzA2 ASP 39 HB2 -0.06 0.22 0.00 -0.04 2.71 2.83 2knzA2 ASP 39 HB3 -0.07 -0.01 0.19 -0.04 2.70 2.77 2knzA2 ILE 40 H -0.08 0.39 -0.01 -0.55 8.25 7.99 2knzA2 ILE 40 HA -0.11 0.07 0.17 -0.75 4.18 3.56 2knzA2 ILE 40 HB -0.08 0.06 0.05 -0.04 1.89 1.88 2knzA2 ILE 40 HG12 -0.09 -0.05 0.04 -0.04 1.49 1.35 2knzA2 ILE 40 HG13 -0.06 0.04 0.06 -0.04 1.21 1.21 2knzA2 ILE 40 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.78 2knzA2 ILE 40 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.74 2knzA2 ASN 41 H -0.06 0.09 -0.26 -0.55 8.53 7.75 2knzA2 ASN 41 HA -0.05 0.13 0.40 -0.75 4.76 4.49 2knzA2 ASN 41 HB2 -0.04 0.00 0.04 -0.04 2.88 2.84 2knzA2 ASN 41 HB3 -0.03 0.08 0.04 -0.04 2.79 2.84 2knzA2 ASN 41 HD21 -0.04 -0.05 0.03 -0.04 7.03 6.93 2knzA2 ASN 41 HD22 -0.03 0.08 0.04 -0.04 7.74 7.79 2knzA2 ALA 42 H -0.06 0.09 -0.20 -0.55 8.40 7.69 2knzA2 ALA 42 HA -0.05 0.08 0.42 -0.75 4.34 4.04 2knzA2 ALA 42 HB3 -0.05 0.05 0.06 -0.04 1.41 1.43 2knzA2 ALA 43 H -0.09 0.49 -0.20 -0.55 8.40 8.05 2knzA2 ALA 43 HA -0.09 0.09 0.40 -0.75 4.34 3.99 2knzA2 ALA 43 HB3 -0.12 0.05 -0.05 -0.04 1.41 1.25 2knzA2 ILE 44 H -0.12 0.61 -0.17 -0.55 8.25 8.01 2knzA2 ILE 44 HA -0.35 0.02 0.44 -0.75 4.18 3.53 2knzA2 ILE 44 HB -0.10 0.09 0.07 -0.04 1.89 1.91 2knzA2 ILE 44 HG12 -0.16 -0.08 0.04 -0.04 1.49 1.25 2knzA2 ILE 44 HG13 -0.11 0.56 0.27 -0.04 1.21 1.89 2knzA2 ILE 44 HG23 -0.21 -0.01 0.00 -0.04 0.93 0.67 2knzA2 ILE 44 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.75 2knzA2 GLU 45 H -0.08 0.47 -0.15 -0.55 8.60 8.29 2knzA2 GLU 45 HA -0.04 0.02 0.42 -0.75 4.29 3.94 2knzA2 GLU 45 HB2 -0.04 0.10 0.15 -0.04 2.09 2.25 2knzA2 GLU 45 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 2knzA2 GLU 45 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.27 2knzA2 GLU 45 HG3 -0.04 0.27 0.04 -0.04 2.34 2.57 2knzA2 ARG 46 H -0.08 0.39 -0.54 -0.55 8.46 7.67 2knzA2 ARG 46 HA -0.03 0.04 0.75 -0.75 4.34 4.33 2knzA2 ARG 46 HB2 -0.07 0.14 0.20 -0.04 1.90 2.14 2knzA2 ARG 46 HB3 -0.04 -0.03 0.08 -0.04 1.80 1.77 2knzA2 ARG 46 HG2 -0.03 -0.05 -0.01 -0.04 1.67 1.54 2knzA2 ARG 46 HG3 -0.05 0.29 0.02 -0.04 1.67 1.89 2knzA2 ARG 46 HD2 -0.04 0.00 0.04 -0.04 3.22 3.19 2knzA2 ARG 46 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.15 2knzA2 LEU 47 H -0.14 0.36 -0.08 -0.55 8.37 7.96 2knzA2 LEU 47 HA -0.05 0.07 0.39 -0.75 4.35 4.00 2knzA2 LEU 47 HB2 -0.50 0.08 0.16 -0.04 1.64 1.34 2knzA2 LEU 47 HB3 -0.31 -0.05 -0.02 -0.04 1.64 1.22 2knzA2 LEU 47 HG -0.22 0.26 0.03 -0.04 1.64 1.67 2knzA2 LEU 47 HD13 -0.66 -0.05 -0.10 -0.04 0.93 0.08 2knzA2 LEU 47 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 2knzA2 LEU 48 H -0.07 0.54 -0.10 -0.55 8.37 8.20 2knzA2 LEU 48 HA 0.07 0.13 0.68 -0.75 4.35 4.48 2knzA2 LEU 48 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2knzA2 LEU 48 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 2knzA2 LEU 48 HG 0.09 -0.03 -0.03 -0.04 1.64 1.63 2knzA2 LEU 48 HD13 0.18 0.01 -0.04 -0.04 0.93 1.04 2knzA2 LEU 48 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 2knzA2 GLY 49 H -0.02 0.15 -0.37 -0.55 8.43 7.64 2knzA2 GLY 49 HA2 0.00 0.02 0.39 -0.51 4.01 3.91 2knzA2 GLY 49 HA3 -0.01 0.16 0.38 -0.51 4.01 4.03 2knzA2 SER 50 H -0.01 0.36 -0.09 -0.55 8.46 8.18 2knzA2 SER 50 HA 0.00 0.09 0.69 -0.75 4.49 4.52 2knzA2 SER 50 HB2 -0.01 0.15 0.29 -0.04 3.95 4.34 2knzA2 SER 50 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.92 2knzA2 GLN 51 H 0.01 0.38 -0.18 -0.55 8.47 8.13 2knzA2 GLN 51 HA 0.02 0.16 0.87 -0.75 4.36 4.66 2knzA2 GLN 51 HB2 0.02 -0.09 0.04 -0.04 2.15 2.09 2knzA2 GLN 51 HB3 0.03 0.16 -0.12 -0.04 2.02 2.05 2knzA2 GLN 51 HG2 0.02 0.17 -0.04 -0.04 2.40 2.50 2knzA2 GLN 51 HG3 0.02 -0.10 0.17 -0.04 2.39 2.44 2knzA2 GLN 51 HE21 0.03 0.69 0.11 -0.04 6.97 7.75 2knzA2 GLN 51 HE22 0.03 -0.14 0.06 -0.04 7.69 7.59 2knzA2 LEU 52 H 0.01 0.30 -0.17 -0.55 8.37 7.96 2knzA2 LEU 52 HA 0.01 0.20 0.88 -0.75 4.35 4.69 2knzA2 LEU 52 HB2 0.01 0.02 0.11 -0.04 1.64 1.73 2knzA2 LEU 52 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 2knzA2 LEU 52 HG 0.00 -0.01 -0.04 -0.04 1.64 1.56 2knzA2 LEU 52 HD13 0.01 0.04 -0.07 -0.04 0.93 0.87 2knzA2 LEU 52 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.57 2knzA2 SER 53 H 0.01 0.34 -0.14 -0.55 8.46 8.13 2knzA2 SER 53 HA 0.01 0.23 0.70 -0.75 4.49 4.68 2knzA2 SER 53 HB2 0.01 0.00 0.03 -0.04 3.95 3.96 2knzA2 SER 53 HB3 0.01 0.02 -0.10 -0.04 3.93 3.82