============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 32 1.000 64.098 -11.000 27.503 -99.200 -91.000 PHE 38 1.000 54.201 -11.804 37.805 -99.200 -91.000 HIS 39 0.900 57.345 -17.498 32.556 -99.200 -91.000 TRP 63 1.040 74.416 6.389 31.071 -99.200 -91.000 TRP6 63 1.020 73.025 4.925 29.856 -99.200 -91.000 PHE 66 1.000 74.581 7.479 23.171 -99.200 -91.000 TYR 79 0.840 62.660 11.946 31.105 -99.200 -91.000 TYR 92 0.840 51.798 1.555 2.087 -99.200 -91.000 TYR 133 0.840 59.905 3.875 21.686 -99.200 -91.000 TYR 155 0.840 60.814 -13.752 44.903 -99.200 -91.000 TYR 156 0.840 51.884 -8.167 42.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dzaA1 ALA 38 HA 0.00 -0.04 0.20 -0.75 4.34 3.75 3dzaA1 ALA 38 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 3dzaA1 PRO 39 HA 0.00 0.04 0.45 -0.51 4.44 4.42 3dzaA1 PRO 39 HB2 0.00 0.10 -0.02 -0.04 2.28 2.32 3dzaA1 PRO 39 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 3dzaA1 PRO 39 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 3dzaA1 PRO 39 HG3 0.00 0.00 0.04 -0.04 2.03 2.03 3dzaA1 PRO 39 HD2 0.00 0.06 0.14 -0.04 3.68 3.83 3dzaA1 PRO 39 HD3 0.00 0.11 0.12 -0.04 3.65 3.84 3dzaA1 ALA 40 H 0.00 0.05 0.13 -0.55 8.40 8.04 3dzaA1 ALA 40 HA 0.00 0.04 0.43 -0.75 4.34 4.05 3dzaA1 ALA 40 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 3dzaA1 ALA 41 H 0.00 0.08 0.16 -0.55 8.40 8.10 3dzaA1 ALA 41 HA 0.00 0.10 0.67 -0.75 4.34 4.35 3dzaA1 ALA 41 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 3dzaA1 ALA 42 H 0.00 0.11 0.12 -0.55 8.40 8.08 3dzaA1 ALA 42 HA 0.00 0.04 0.39 -0.75 4.34 4.01 3dzaA1 ALA 42 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 3dzaA1 ALA 43 H -0.00 0.13 0.03 -0.55 8.40 8.01 3dzaA1 ALA 43 HA -0.00 0.12 0.53 -0.75 4.34 4.23 3dzaA1 ALA 43 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 3dzaA1 THR 44 H -0.00 0.25 0.06 -0.55 8.28 8.04 3dzaA1 THR 44 HA -0.00 0.09 0.18 -0.75 4.39 3.90 3dzaA1 THR 44 HB -0.00 0.02 0.10 -0.04 4.32 4.39 3dzaA1 THR 44 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.15 3dzaA1 THR 45 H -0.01 0.12 -0.10 -0.55 8.28 7.74 3dzaA1 THR 45 HA -0.02 0.13 0.40 -0.75 4.39 4.15 3dzaA1 THR 45 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 3dzaA1 THR 45 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 3dzaA1 GLN 46 H -0.01 0.09 -0.18 -0.55 8.47 7.83 3dzaA1 GLN 46 HA -0.01 0.00 0.42 -0.75 4.36 4.01 3dzaA1 GLN 46 HB2 -0.01 0.00 0.10 -0.04 2.15 2.20 3dzaA1 GLN 46 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 3dzaA1 GLN 46 HG2 -0.00 0.00 -0.11 -0.04 2.40 2.25 3dzaA1 GLN 46 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 3dzaA1 GLN 46 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 3dzaA1 GLN 46 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 3dzaA1 VAL 47 H -0.01 0.64 -0.03 -0.55 8.24 8.30 3dzaA1 VAL 47 HA -0.00 0.05 0.38 -0.75 4.13 3.80 3dzaA1 VAL 47 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 3dzaA1 VAL 47 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 3dzaA1 VAL 47 HG23 -0.00 0.03 0.01 -0.04 0.95 0.95 3dzaA1 GLN 48 H -0.01 0.67 -0.02 -0.55 8.47 8.56 3dzaA1 GLN 48 HA -0.01 0.05 0.52 -0.75 4.36 4.18 3dzaA1 GLN 48 HB2 -0.02 0.09 0.15 -0.04 2.15 2.33 3dzaA1 GLN 48 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.95 3dzaA1 GLN 48 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 3dzaA1 GLN 48 HG3 -0.01 0.04 0.10 -0.04 2.39 2.49 3dzaA1 GLN 48 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 3dzaA1 GLN 48 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 3dzaA1 LYS 49 H -0.02 0.47 -0.18 -0.55 8.42 8.14 3dzaA1 LYS 49 HA -0.03 0.00 0.42 -0.75 4.32 3.96 3dzaA1 LYS 49 HB2 -0.03 0.07 0.14 -0.04 1.87 2.01 3dzaA1 LYS 49 HB3 -0.02 0.03 0.18 -0.04 1.79 1.94 3dzaA1 LYS 49 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.23 3dzaA1 LYS 49 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 3dzaA1 LYS 49 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3dzaA1 LYS 49 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3dzaA1 LYS 49 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3dzaA1 LYS 49 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 3dzaA1 GLU 50 H -0.00 0.56 0.01 -0.55 8.60 8.62 3dzaA1 GLU 50 HA 0.01 0.00 0.50 -0.75 4.29 4.05 3dzaA1 GLU 50 HB2 0.00 0.00 0.18 -0.04 2.09 2.23 3dzaA1 GLU 50 HB3 0.01 0.00 0.04 -0.04 1.99 1.99 3dzaA1 GLU 50 HG2 0.00 -0.02 0.06 -0.04 2.34 2.35 3dzaA1 GLU 50 HG3 -0.00 -0.00 0.12 -0.04 2.34 2.41 3dzaA1 ALA 51 H 0.01 0.54 -0.15 -0.55 8.40 8.26 3dzaA1 ALA 51 HA 0.02 0.06 0.45 -0.75 4.34 4.11 3dzaA1 ALA 51 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3dzaA1 ALA 52 H 0.01 0.69 -0.00 -0.55 8.40 8.55 3dzaA1 ALA 52 HA 0.03 0.02 0.45 -0.75 4.34 4.10 3dzaA1 ALA 52 HB3 -0.03 0.02 0.15 -0.04 1.41 1.52 3dzaA1 ASP 53 H 0.06 0.59 -0.09 -0.55 8.40 8.41 3dzaA1 ASP 53 HA 0.32 0.02 0.51 -0.75 4.63 4.73 3dzaA1 ASP 53 HB2 0.06 0.07 0.20 -0.04 2.71 3.00 3dzaA1 ASP 53 HB3 0.08 -0.03 0.04 -0.04 2.70 2.74 3dzaA1 VAL 54 H 0.05 0.39 -0.15 -0.55 8.24 7.98 3dzaA1 VAL 54 HA 0.03 0.06 0.55 -0.75 4.13 4.02 3dzaA1 VAL 54 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 3dzaA1 VAL 54 HG13 0.02 0.00 0.07 -0.04 0.97 1.02 3dzaA1 VAL 54 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 3dzaA1 LEU 55 H 0.07 0.26 -0.39 -0.55 8.37 7.76 3dzaA1 LEU 55 HA 0.05 0.15 0.88 -0.75 4.35 4.68 3dzaA1 LEU 55 HB2 0.06 -0.02 0.08 -0.04 1.64 1.73 3dzaA1 LEU 55 HB3 0.06 -0.05 0.09 -0.04 1.64 1.69 3dzaA1 LEU 55 HG 0.04 0.10 -0.06 -0.04 1.64 1.68 3dzaA1 LEU 55 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.77 3dzaA1 LEU 55 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 3dzaA1 GLN 56 H 0.14 0.36 -0.27 -0.55 8.47 8.15 3dzaA1 GLN 56 HA 0.25 0.02 0.27 -0.75 4.36 4.15 3dzaA1 GLN 56 HB2 0.09 0.13 0.04 -0.04 2.15 2.37 3dzaA1 GLN 56 HB3 0.09 -0.00 0.18 -0.04 2.02 2.25 3dzaA1 VAL 57 H 0.22 0.53 -0.07 -0.55 8.24 8.36 3dzaA1 VAL 57 HA 0.10 0.26 0.76 -0.75 4.13 4.49 3dzaA1 VAL 57 HB 0.03 -0.08 0.00 -0.04 2.12 2.03 3dzaA1 VAL 57 HG13 -0.00 -0.07 -0.48 -0.04 0.97 0.37 3dzaA1 VAL 57 HG23 0.07 0.05 -0.32 -0.04 0.95 0.72 3dzaA1 ALA 58 H -0.16 0.83 0.25 -0.55 8.40 8.77 3dzaA1 ALA 58 HA -1.13 0.09 0.69 -0.75 4.34 3.23 3dzaA1 ALA 58 HB3 -0.33 0.00 0.13 -0.04 1.41 1.17 3dzaA1 VAL 59 H -0.25 0.36 0.07 -0.55 8.24 7.87 3dzaA1 VAL 59 HA -0.07 0.19 0.36 -0.75 4.13 3.86 3dzaA1 VAL 59 HB -0.07 0.10 0.06 -0.04 2.12 2.16 3dzaA1 VAL 59 HG13 -0.09 -0.00 -0.08 -0.04 0.97 0.75 3dzaA1 VAL 59 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 3dzaA1 GLN 60 H -0.21 0.09 -0.29 -0.55 8.47 7.52 3dzaA1 GLN 60 HA -0.05 0.04 0.38 -0.75 4.36 3.97 3dzaA1 GLN 60 HB2 -0.22 -0.01 0.07 -0.04 2.15 1.94 3dzaA1 GLN 60 HB3 -0.38 0.01 0.01 -0.04 2.02 1.62 3dzaA1 GLN 60 HG2 -0.06 0.12 -0.13 -0.04 2.40 2.29 3dzaA1 GLN 60 HG3 0.04 -0.07 0.01 -0.04 2.39 2.33 3dzaA1 GLN 60 HE21 -0.07 -0.05 0.06 -0.04 6.97 6.86 3dzaA1 GLN 60 HE22 0.02 0.54 0.20 -0.04 7.69 8.40 3dzaA1 GLY 61 H 0.13 0.31 -0.25 -0.55 8.43 8.07 3dzaA1 GLY 61 HA2 0.22 0.02 0.43 -0.51 4.01 4.17 3dzaA1 GLY 61 HA3 0.19 0.07 0.29 -0.51 4.01 4.05 3dzaA1 ALA 62 H 0.00 0.32 0.01 -0.55 8.40 8.18 3dzaA1 ALA 62 HA -0.04 0.02 0.43 -0.75 4.34 3.99 3dzaA1 ALA 62 HB3 -0.05 0.06 0.13 -0.04 1.41 1.51 3dzaA1 ASN 63 H -0.03 0.57 -0.18 -0.55 8.53 8.34 3dzaA1 ASN 63 HA -0.08 -0.01 0.48 -0.75 4.76 4.40 3dzaA1 ASN 63 HB2 -0.02 0.11 0.14 -0.04 2.88 3.07 3dzaA1 ASN 63 HB3 -0.04 -0.08 -0.02 -0.04 2.79 2.61 3dzaA1 ASN 63 HD21 -0.04 -0.08 -0.09 -0.04 7.03 6.77 3dzaA1 ASN 63 HD22 -0.04 -0.03 -0.09 -0.04 7.74 7.53 3dzaA1 ALA 64 H 0.02 0.52 -0.13 -0.55 8.40 8.27 3dzaA1 ALA 64 HA -0.01 -0.06 0.36 -0.75 4.34 3.87 3dzaA1 ALA 64 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 3dzaA1 ARG 66 HA -0.26 -0.12 0.33 -0.75 4.34 3.53 3dzaA1 ARG 66 HB2 -0.23 0.09 0.12 -0.04 1.90 1.85 3dzaA1 ARG 66 HB3 -0.30 0.06 0.07 -0.04 1.80 1.59 3dzaA1 ARG 66 HG2 -1.29 -0.05 -0.10 -0.04 1.67 0.19 3dzaA1 ARG 66 HG3 -0.65 -0.05 0.05 -0.04 1.67 0.98 3dzaA1 ARG 66 HD2 -0.23 0.01 -0.02 -0.04 3.22 2.94 3dzaA1 ARG 66 HD3 -0.30 -0.03 -0.03 -0.04 3.22 2.82 3dzaA1 ASP 67 H -0.14 0.77 -0.73 -0.55 8.40 7.75 3dzaA1 ASP 67 HA -0.08 -0.05 0.43 -0.75 4.63 4.18 3dzaA1 ASP 67 HB2 -0.03 0.21 0.19 -0.04 2.71 3.03 3dzaA1 ASP 67 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.67 3dzaA1 ILE 68 H -0.05 0.64 0.27 -0.55 8.25 8.56 3dzaA1 ILE 68 HA 0.01 -0.04 0.42 -0.75 4.18 3.81 3dzaA1 ILE 68 HB -0.03 0.11 -0.01 -0.04 1.89 1.92 3dzaA1 ILE 68 HG12 -0.01 -0.11 0.03 -0.04 1.49 1.36 3dzaA1 ILE 68 HG13 -0.02 0.10 0.09 -0.04 1.21 1.34 3dzaA1 ILE 68 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 3dzaA1 ILE 68 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.78 3dzaA1 GLN 69 H -0.04 0.22 -0.21 -0.55 8.47 7.89 3dzaA1 GLN 69 HA 0.06 0.01 0.39 -0.75 4.36 4.06 3dzaA1 GLN 69 HB2 -0.03 0.03 0.09 -0.04 2.15 2.21 3dzaA1 GLN 69 HB3 -0.10 0.19 0.16 -0.04 2.02 2.23 3dzaA1 GLN 69 HG2 0.21 -0.05 -0.23 -0.04 2.40 2.29 3dzaA1 GLN 69 HG3 0.07 -0.02 -0.00 -0.04 2.39 2.40 3dzaA1 GLN 69 HE21 0.19 -0.00 -0.03 -0.04 6.97 7.09 3dzaA1 GLN 69 HE22 0.22 -0.04 -0.07 -0.04 7.69 7.77 3dzaA1 PHE 70 H 0.08 0.76 -0.10 -0.55 8.34 8.53 3dzaA1 PHE 70 HA 0.00 0.00 0.42 -0.75 4.62 4.29 3dzaA1 PHE 70 HB2 -0.01 0.16 0.15 -0.04 3.15 3.41 3dzaA1 PHE 70 HB3 -0.02 -0.08 -0.01 -0.04 3.06 2.91 3dzaA1 PHE 70 HD2 -0.01 -0.05 -0.09 -0.04 7.28 7.08 3dzaA1 PHE 70 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 3dzaA1 PHE 70 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.22 3dzaA1 ALA 71 H 0.11 0.61 -0.22 -0.55 8.40 8.35 3dzaA1 ALA 71 HA 0.05 -0.05 0.45 -0.75 4.34 4.04 3dzaA1 ALA 71 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 3dzaA1 ARG 72 H 0.08 0.60 -0.11 -0.55 8.46 8.47 3dzaA1 ARG 72 HA 0.03 -0.03 0.43 -0.75 4.34 4.01 3dzaA1 ARG 72 HB2 0.12 0.17 0.13 -0.04 1.90 2.27 3dzaA1 ARG 72 HB3 0.18 -0.05 0.02 -0.04 1.80 1.92 3dzaA1 ARG 72 HG2 0.04 -0.08 0.07 -0.04 1.67 1.65 3dzaA1 ARG 72 HG3 0.05 0.20 0.04 -0.04 1.67 1.92 3dzaA1 ARG 72 HD2 0.03 -0.11 -0.26 -0.04 3.22 2.84 3dzaA1 ARG 72 HD3 0.06 0.03 -0.08 -0.04 3.22 3.19 3dzaA1 LEU 73 H 0.14 0.49 -0.17 -0.55 8.37 8.29 3dzaA1 LEU 73 HA 0.25 0.02 0.39 -0.75 4.35 4.25 3dzaA1 LEU 73 HB2 0.12 0.10 0.12 -0.04 1.64 1.94 3dzaA1 LEU 73 HB3 0.01 0.09 0.09 -0.04 1.64 1.80 3dzaA1 LEU 73 HG -0.06 -0.02 -0.09 -0.04 1.64 1.43 3dzaA1 LEU 73 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.04 3dzaA1 LEU 73 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.67 3dzaA1 ALA 74 H 0.06 0.65 -0.20 -0.55 8.40 8.36 3dzaA1 ALA 74 HA 0.01 0.02 0.31 -0.75 4.34 3.92 3dzaA1 ALA 74 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3dzaA1 LEU 75 H -0.03 0.62 -0.17 -0.55 8.37 8.24 3dzaA1 LEU 75 HA -0.21 -0.10 0.27 -0.75 4.35 3.56 3dzaA1 LEU 75 HB2 -0.32 0.21 0.16 -0.04 1.64 1.65 3dzaA1 LEU 75 HB3 -0.43 -0.08 -0.03 -0.04 1.64 1.06 3dzaA1 LEU 75 HG -0.08 0.19 0.04 -0.04 1.64 1.75 3dzaA1 LEU 75 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 3dzaA1 LEU 75 HD23 -0.13 -0.05 -0.03 -0.04 0.89 0.65 3dzaA1 PHE 76 H 0.08 0.49 -0.27 -0.55 8.34 8.08 3dzaA1 PHE 76 HA -0.00 0.03 0.49 -0.75 4.62 4.39 3dzaA1 PHE 76 HB2 0.03 0.14 0.10 -0.04 3.15 3.37 3dzaA1 PHE 76 HB3 -0.06 -0.03 0.15 -0.04 3.06 3.08 3dzaA1 PHE 76 HD2 0.04 0.10 0.01 -0.04 7.28 7.40 3dzaA1 PHE 76 HE2 0.12 -0.03 -0.02 -0.04 7.38 7.41 3dzaA1 PHE 76 HZ 0.15 -0.03 -0.01 -0.04 7.32 7.39 3dzaA1 HIS 77 H 0.20 0.36 -0.46 -0.55 8.41 7.96 3dzaA1 HIS 77 HA 0.04 0.16 0.81 -0.75 4.63 4.89 3dzaA1 HIS 77 HB2 -0.01 0.02 0.09 -0.04 3.26 3.32 3dzaA1 HIS 77 HB3 -0.01 -0.06 0.15 -0.04 3.20 3.24 3dzaA1 HIS 77 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 3dzaA1 HIS 77 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.62 3dzaA1 GLY 78 H -0.01 0.40 -0.17 -0.55 8.43 8.10 3dzaA1 GLY 78 HA2 -0.09 0.01 0.36 -0.51 4.01 3.78 3dzaA1 GLY 78 HA3 -0.02 0.04 0.46 -0.51 4.01 3.97 3dzaA1 GLN 79 H -0.06 0.48 -0.11 -0.55 8.47 8.23 3dzaA1 GLN 79 HA -0.06 0.19 0.89 -0.75 4.36 4.63 3dzaA1 GLN 79 HB2 -0.03 0.01 0.14 -0.04 2.15 2.23 3dzaA1 GLN 79 HB3 -0.04 -0.17 0.12 -0.04 2.02 1.89 3dzaA1 GLN 79 HG2 -0.01 0.05 -0.15 -0.04 2.40 2.25 3dzaA1 GLN 79 HG3 0.04 0.18 -0.56 -0.04 2.39 2.01 3dzaA1 GLN 79 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.83 3dzaA1 GLN 79 HE22 0.01 0.08 -0.02 -0.04 7.69 7.72 3dzaA1 PRO 80 HA -0.21 0.05 0.32 -0.51 4.44 4.09 3dzaA1 PRO 80 HB2 -0.09 0.07 -0.05 -0.04 2.28 2.17 3dzaA1 PRO 80 HB3 -0.84 0.04 0.07 -0.04 2.02 1.25 3dzaA1 PRO 80 HG2 -0.08 0.00 0.05 -0.04 2.03 1.96 3dzaA1 PRO 80 HG3 -0.20 0.10 0.03 -0.04 2.03 1.93 3dzaA1 PRO 80 HD2 -0.10 0.25 0.05 -0.04 3.68 3.83 3dzaA1 PRO 80 HD3 -0.23 0.13 -0.28 -0.04 3.65 3.23 3dzaA1 ASP 81 H -0.05 0.20 -0.17 -0.55 8.40 7.83 3dzaA1 ASP 81 HA -0.00 0.10 0.51 -0.75 4.63 4.48 3dzaA1 ASP 81 HB2 -0.01 0.04 -0.01 -0.04 2.71 2.70 3dzaA1 ASP 81 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 3dzaA1 SER 82 H -0.03 0.16 -0.17 -0.55 8.46 7.88 3dzaA1 SER 82 HA -0.00 0.05 0.48 -0.75 4.49 4.26 3dzaA1 SER 82 HB2 -0.03 0.14 0.10 -0.04 3.95 4.12 3dzaA1 SER 82 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.85 3dzaA1 ALA 83 H -0.03 0.46 -0.20 -0.55 8.40 8.09 3dzaA1 ALA 83 HA 0.01 0.01 0.45 -0.75 4.34 4.06 3dzaA1 ALA 83 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3dzaA1 LYS 84 H 0.01 0.56 -0.18 -0.55 8.42 8.25 3dzaA1 LYS 84 HA 0.02 -0.02 0.42 -0.75 4.32 3.99 3dzaA1 LYS 84 HB2 0.03 0.05 0.11 -0.04 1.87 2.03 3dzaA1 LYS 84 HB3 0.02 0.12 0.18 -0.04 1.79 2.07 3dzaA1 LYS 84 HG2 0.02 -0.03 -0.22 -0.04 1.46 1.18 3dzaA1 LYS 84 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 3dzaA1 LYS 84 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 3dzaA1 LYS 84 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 3dzaA1 LYS 84 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3dzaA1 LYS 84 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 3dzaA1 LYS 85 H 0.01 0.57 -0.08 -0.55 8.42 8.36 3dzaA1 LYS 85 HA 0.01 0.02 0.42 -0.75 4.32 4.03 3dzaA1 LYS 85 HB2 0.01 0.09 0.17 -0.04 1.87 2.10 3dzaA1 LYS 85 HB3 0.01 -0.04 0.01 -0.04 1.79 1.74 3dzaA1 LYS 85 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 3dzaA1 LYS 85 HG3 0.01 0.12 0.08 -0.04 1.46 1.62 3dzaA1 LYS 85 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3dzaA1 LYS 85 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3dzaA1 LYS 85 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3dzaA1 LYS 85 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 3dzaA1 LEU 86 H 0.02 0.61 -0.20 -0.55 8.37 8.26 3dzaA1 LEU 86 HA 0.03 0.03 0.44 -0.75 4.35 4.09 3dzaA1 LEU 86 HB2 0.04 0.07 0.15 -0.04 1.64 1.86 3dzaA1 LEU 86 HB3 0.06 0.12 0.02 -0.04 1.64 1.80 3dzaA1 LEU 86 HG 0.06 -0.00 0.00 -0.04 1.64 1.65 3dzaA1 LEU 86 HD13 0.09 -0.03 -0.34 -0.04 0.93 0.61 3dzaA1 LEU 86 HD23 0.13 -0.01 0.01 -0.04 0.89 0.99 3dzaA1 THR 87 H 0.02 0.63 -0.05 -0.55 8.28 8.34 3dzaA1 THR 87 HA 0.01 0.00 0.47 -0.75 4.39 4.12 3dzaA1 THR 87 HB 0.01 0.00 0.09 -0.04 4.32 4.39 3dzaA1 THR 87 HG23 0.00 -0.04 -0.05 -0.04 1.22 1.10 3dzaA1 ASP 88 H 0.01 0.74 -0.13 -0.55 8.40 8.48 3dzaA1 ASP 88 HA 0.01 -0.00 0.47 -0.75 4.63 4.35 3dzaA1 ASP 88 HB2 0.01 0.14 0.17 -0.04 2.71 2.99 3dzaA1 ASP 88 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 3dzaA1 ASP 89 H 0.02 0.48 -0.25 -0.55 8.40 8.09 3dzaA1 ASP 89 HA 0.02 0.00 0.42 -0.75 4.63 4.32 3dzaA1 ASP 89 HB2 0.02 0.12 0.15 -0.04 2.71 2.95 3dzaA1 ASP 89 HB3 0.01 0.11 0.12 -0.04 2.70 2.90 3dzaA1 ALA 90 H 0.01 0.56 -0.10 -0.55 8.40 8.32 3dzaA1 ALA 90 HA 0.02 0.00 0.52 -0.75 4.34 4.12 3dzaA1 ALA 90 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 3dzaA1 ALA 91 H 0.01 0.54 -0.18 -0.55 8.40 8.22 3dzaA1 ALA 91 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 3dzaA1 ALA 91 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3dzaA1 ALA 92 H 0.03 0.54 -0.15 -0.55 8.40 8.27 3dzaA1 ALA 92 HA 0.04 0.01 0.41 -0.75 4.34 4.05 3dzaA1 ALA 92 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3dzaA1 LEU 93 H 0.05 0.55 -0.14 -0.55 8.37 8.28 3dzaA1 LEU 93 HA 0.07 -0.02 0.36 -0.75 4.35 4.00 3dzaA1 LEU 93 HB2 0.08 0.11 0.20 -0.04 1.64 1.99 3dzaA1 LEU 93 HB3 0.12 -0.02 0.02 -0.04 1.64 1.72 3dzaA1 LEU 93 HG 0.03 0.15 0.05 -0.04 1.64 1.83 3dzaA1 LEU 93 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 3dzaA1 LEU 93 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.80 3dzaA1 LEU 94 H 0.11 0.60 -0.08 -0.55 8.37 8.45 3dzaA1 LEU 94 HA 0.35 0.00 0.42 -0.75 4.35 4.37 3dzaA1 LEU 94 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 3dzaA1 LEU 94 HB3 -0.07 -0.09 0.05 -0.04 1.64 1.49 3dzaA1 LEU 94 HG 0.04 0.11 0.07 -0.04 1.64 1.82 3dzaA1 LEU 94 HD13 -0.06 -0.04 -0.19 -0.04 0.93 0.60 3dzaA1 LEU 94 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.65 3dzaA1 ALA 95 H 0.12 0.37 -0.43 -0.55 8.40 7.91 3dzaA1 ALA 95 HA 0.11 0.00 0.55 -0.75 4.34 4.24 3dzaA1 ALA 95 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 3dzaA1 ALA 96 H 0.24 0.33 -0.44 -0.55 8.40 7.99 3dzaA1 ALA 96 HA 0.05 -0.06 0.50 -0.75 4.34 4.08 3dzaA1 ALA 96 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.33 3dzaA1 ASP 97 H 0.04 0.03 0.16 -0.55 8.40 8.08 3dzaA1 ASP 97 HA 0.14 0.22 0.24 -0.75 4.63 4.48 3dzaA1 ASP 97 HB2 0.07 -0.07 0.17 -0.04 2.71 2.83 3dzaA1 ASP 97 HB3 0.05 0.11 0.16 -0.04 2.70 2.98 3dzaA1 ASP 98 H 0.13 0.17 0.18 -0.55 8.40 8.34 3dzaA1 ASP 98 HA 0.34 0.13 0.35 -0.75 4.63 4.70 3dzaA1 ASP 98 HB2 0.08 -0.03 0.15 -0.04 2.71 2.87 3dzaA1 ASP 98 HB3 0.10 0.03 0.03 -0.04 2.70 2.82 3dzaA1 ALA 99 H 0.08 0.08 -0.15 -0.55 8.40 7.87 3dzaA1 ALA 99 HA 0.06 0.08 0.42 -0.75 4.34 4.15 3dzaA1 ALA 99 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3dzaA1 SER 100 H 0.04 0.22 -0.37 -0.55 8.46 7.81 3dzaA1 SER 100 HA -0.04 0.08 0.41 -0.75 4.49 4.19 3dzaA1 SER 100 HB2 -0.17 -0.01 0.05 -0.04 3.95 3.78 3dzaA1 SER 100 HB3 -0.08 -0.08 0.06 -0.04 3.93 3.78 3dzaA1 TRP 101 H 0.25 0.35 -0.18 -0.55 7.97 7.84 3dzaA1 TRP 101 HA 0.26 0.05 0.48 -0.75 4.62 4.66 3dzaA1 TRP 101 HB2 0.05 0.10 0.09 -0.04 3.23 3.43 3dzaA1 TRP 101 HB3 0.08 -0.08 -0.00 -0.04 3.23 3.19 3dzaA1 TRP 101 HD1 0.03 0.04 -0.34 -0.04 7.22 6.90 3dzaA1 TRP 101 HE1 0.00 0.30 -0.07 -0.04 10.20 10.40 3dzaA1 TRP 101 HE3 0.05 -0.03 -0.00 -0.04 7.59 7.57 3dzaA1 TRP 101 HZ2 -0.02 0.23 -0.08 -0.04 7.44 7.53 3dzaA1 TRP 101 HZ3 -0.09 -0.06 -0.02 -0.04 7.13 6.92 3dzaA1 TRP 101 HH2 -0.06 -0.04 -0.31 -0.04 7.19 6.75 3dzaA1 ALA 102 H 0.17 0.35 -0.39 -0.55 8.40 7.98 3dzaA1 ALA 102 HA 0.14 -0.03 0.14 -0.75 4.34 3.83 3dzaA1 ALA 102 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 3dzaA1 LYS 103 H -0.08 0.21 -0.21 -0.55 8.42 7.78 3dzaA1 LYS 103 HA -0.11 0.08 0.42 -0.75 4.32 3.96 3dzaA1 LYS 103 HB2 -0.32 0.02 0.15 -0.04 1.87 1.68 3dzaA1 LYS 103 HB3 -0.22 -0.04 0.10 -0.04 1.79 1.60 3dzaA1 LYS 103 HG2 -0.50 0.06 0.01 -0.04 1.46 0.99 3dzaA1 LYS 103 HG3 -1.74 0.04 -0.24 -0.04 1.46 -0.51 3dzaA1 LYS 103 HD2 -0.55 0.05 -0.01 -0.04 1.69 1.15 3dzaA1 LYS 103 HD3 -0.28 -0.04 0.02 -0.04 1.68 1.35 3dzaA1 LYS 103 HE2 -0.17 -0.02 0.02 -0.04 2.99 2.79 3dzaA1 LYS 103 HE3 -0.34 -0.01 -0.00 -0.04 2.99 2.61 3dzaA1 PHE 104 H 0.13 0.47 -0.34 -0.55 8.34 8.05 3dzaA1 PHE 104 HA 0.07 0.26 0.82 -0.75 4.62 5.01 3dzaA1 PHE 104 HB2 0.22 0.06 0.07 -0.04 3.15 3.46 3dzaA1 PHE 104 HB3 0.14 -0.00 0.13 -0.04 3.06 3.29 3dzaA1 PHE 104 HD2 0.04 0.09 -0.28 -0.04 7.28 7.09 3dzaA1 PHE 104 HE2 -0.07 0.05 -0.07 -0.04 7.38 7.25 3dzaA1 PHE 104 HZ -0.05 -0.05 -0.03 -0.04 7.32 7.15 3dzaA1 VAL 105 H 0.15 0.36 -0.15 -0.55 8.24 8.05 3dzaA1 VAL 105 HA 0.15 0.07 0.65 -0.75 4.13 4.25 3dzaA1 VAL 105 HB 0.09 0.16 0.12 -0.04 2.12 2.44 3dzaA1 VAL 105 HG13 0.08 -0.04 -0.25 -0.04 0.97 0.73 3dzaA1 VAL 105 HG23 0.14 -0.01 -0.20 -0.04 0.95 0.84 3dzaA1 LYS 106 H 0.12 0.62 0.32 -0.55 8.42 8.92 3dzaA1 LYS 106 HA 0.06 0.11 0.68 -0.75 4.32 4.42 3dzaA1 LYS 106 HB2 0.08 0.06 0.08 -0.04 1.87 2.04 3dzaA1 LYS 106 HB3 0.07 -0.02 0.20 -0.04 1.79 2.00 3dzaA1 LYS 106 HG2 0.02 -0.14 -0.20 -0.04 1.46 1.10 3dzaA1 LYS 106 HG3 0.03 0.06 -0.02 -0.04 1.46 1.49 3dzaA1 LYS 106 HD2 0.02 0.05 -0.07 -0.04 1.69 1.65 3dzaA1 LYS 106 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 3dzaA1 LYS 106 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.83 3dzaA1 LYS 106 HE3 -0.01 0.01 -0.18 -0.04 2.99 2.77 3dzaA1 THR 107 H 0.04 0.28 0.12 -0.55 8.28 8.17 3dzaA1 THR 107 HA 0.05 0.05 0.15 -0.75 4.39 3.88 3dzaA1 THR 107 HB 0.02 -0.01 0.05 -0.04 4.32 4.35 3dzaA1 THR 107 HG23 0.03 0.05 0.00 -0.04 1.22 1.26 3dzaA1 ASP 108 H 0.02 0.03 -0.21 -0.55 8.40 7.69 3dzaA1 ASP 108 HA 0.00 0.23 0.68 -0.75 4.63 4.79 3dzaA1 ASP 108 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 3dzaA1 ASP 108 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 3dzaA1 ALA 109 H 0.01 0.39 -0.52 -0.55 8.40 7.73 3dzaA1 ALA 109 HA -0.05 -0.06 0.43 -0.75 4.34 3.91 3dzaA1 ALA 109 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 3dzaA1 LYS 110 H -0.07 0.04 0.19 -0.55 8.42 8.03 3dzaA1 LYS 110 HA -0.05 0.20 0.69 -0.75 4.32 4.41 3dzaA1 LYS 110 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.87 3dzaA1 LYS 110 HB3 -0.03 0.09 0.07 -0.04 1.79 1.87 3dzaA1 LYS 110 HG2 -0.05 -0.07 0.12 -0.04 1.46 1.42 3dzaA1 LYS 110 HG3 -0.05 0.01 -0.12 -0.04 1.46 1.26 3dzaA1 ALA 111 H -0.12 0.06 -0.00 -0.55 8.40 7.79 3dzaA1 ALA 111 HA -0.09 0.19 0.90 -0.75 4.34 4.59 3dzaA1 ALA 111 HB3 -0.09 0.00 0.11 -0.04 1.41 1.39 3dzaA1 LYS 112 H -0.11 0.28 -0.07 -0.55 8.42 7.96 3dzaA1 LYS 112 HA -0.47 0.23 0.72 -0.75 4.32 4.04 3dzaA1 LYS 112 HB2 -0.06 -0.05 -0.13 -0.04 1.87 1.59 3dzaA1 LYS 112 HB3 0.04 0.31 -0.12 -0.04 1.79 1.98 3dzaA1 LYS 112 HG2 -0.77 -0.01 -0.13 -0.04 1.46 0.52 3dzaA1 LYS 112 HG3 -0.21 -0.03 -0.50 -0.04 1.46 0.68 3dzaA1 LYS 112 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.56 3dzaA1 LYS 112 HD3 0.22 0.01 0.08 -0.04 1.68 1.95 3dzaA1 LYS 112 HE2 0.08 -0.12 0.04 -0.04 2.99 2.95 3dzaA1 LYS 112 HE3 -0.01 0.24 -0.01 -0.04 2.99 3.17 3dzaA1 ILE 114 HA 0.05 -0.03 0.28 -0.75 4.18 3.72 3dzaA1 ILE 114 HB 0.02 -0.02 0.00 -0.04 1.89 1.85 3dzaA1 ILE 114 HG12 0.03 0.05 -0.02 -0.04 1.49 1.51 3dzaA1 ILE 114 HG13 0.05 -0.04 -0.37 -0.04 1.21 0.80 3dzaA1 ILE 114 HG23 0.02 0.01 0.03 -0.04 0.93 0.95 3dzaA1 ILE 114 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 3dzaA1 ALA 115 H 0.03 0.08 0.06 -0.55 8.40 8.02 3dzaA1 ALA 115 HA 0.07 0.11 0.50 -0.75 4.34 4.27 3dzaA1 ALA 115 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 3dzaA1 ASP 116 H 0.13 0.43 0.29 -0.55 8.40 8.70 3dzaA1 ASP 116 HA -0.02 0.01 0.48 -0.75 4.63 4.34 3dzaA1 ASP 116 HB2 -0.07 0.14 -0.56 -0.04 2.71 2.17 3dzaA1 ASP 116 HB3 -0.31 0.07 -0.21 -0.04 2.70 2.21 3dzaA1 ARG 117 H -0.07 0.02 0.16 -0.55 8.46 8.01 3dzaA1 ARG 117 HA 0.06 0.23 0.77 -0.75 4.34 4.65 3dzaA1 ARG 117 HB2 -0.07 -0.16 0.23 -0.04 1.90 1.85 3dzaA1 ARG 117 HB3 0.00 0.09 -0.01 -0.04 1.80 1.84 3dzaA1 ARG 117 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.58 3dzaA1 ARG 117 HG3 0.00 -0.00 0.03 -0.04 1.67 1.65 3dzaA1 ARG 117 HD2 0.04 0.02 -0.02 -0.04 3.22 3.23 3dzaA1 ARG 117 HD3 0.05 0.08 0.04 -0.04 3.22 3.35 3dzaA1 TYR 118 H 0.23 0.33 0.12 -0.55 8.29 8.42 3dzaA1 TYR 118 HA -0.03 0.04 0.82 -0.75 4.56 4.64 3dzaA1 TYR 118 HB2 0.00 0.07 0.16 -0.04 3.06 3.26 3dzaA1 TYR 118 HB3 0.00 -0.00 -0.01 -0.04 2.98 2.93 3dzaA1 TYR 118 HD2 -0.01 0.01 -0.19 -0.04 7.15 6.92 3dzaA1 TYR 118 HE2 -0.01 0.25 0.04 -0.04 6.85 7.08 3dzaA1 VAL 119 H -0.02 0.16 0.24 -0.55 8.24 8.06 3dzaA1 VAL 119 HA 0.16 0.21 0.69 -0.75 4.13 4.44 3dzaA1 VAL 119 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 3dzaA1 VAL 119 HG13 0.38 0.02 -0.23 -0.04 0.97 1.10 3dzaA1 VAL 119 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.73 3dzaA1 ILE 120 H 0.19 0.75 0.31 -0.55 8.25 8.95 3dzaA1 ILE 120 HA 0.12 0.13 0.77 -0.75 4.18 4.44 3dzaA1 ILE 120 HB 0.17 0.19 0.36 -0.04 1.89 2.57 3dzaA1 ILE 120 HG12 0.09 -0.08 -0.00 -0.04 1.49 1.45 3dzaA1 ILE 120 HG13 0.12 0.02 0.10 -0.04 1.21 1.42 3dzaA1 ILE 120 HG23 0.10 -0.04 -0.00 -0.04 0.93 0.94 3dzaA1 ILE 120 HD13 0.08 0.01 0.02 -0.04 0.88 0.95 3dzaA1 ILE 121 H 0.11 0.63 0.41 -0.55 8.25 8.85 3dzaA1 ILE 121 HA 0.04 0.07 0.89 -0.75 4.18 4.43 3dzaA1 ILE 121 HB 0.04 -0.15 -0.03 -0.04 1.89 1.71 3dzaA1 ILE 121 HG12 0.08 0.08 -0.02 -0.04 1.49 1.58 3dzaA1 ILE 121 HG13 0.09 0.03 -0.16 -0.04 1.21 1.12 3dzaA1 ILE 121 HG23 0.08 0.03 -0.10 -0.04 0.93 0.90 3dzaA1 ILE 121 HD13 0.01 0.00 -0.22 -0.04 0.88 0.63 3dzaA1 ASN 122 H 0.14 0.34 0.23 -0.55 8.53 8.69 3dzaA1 ASN 122 HA 0.05 0.09 0.51 -0.75 4.76 4.65 3dzaA1 ASN 122 HB2 -0.02 0.02 -0.35 -0.04 2.88 2.49 3dzaA1 ASN 122 HB3 0.01 -0.02 -0.09 -0.04 2.79 2.65 3dzaA1 ASN 122 HD21 -0.13 -0.01 -0.01 -0.04 7.03 6.83 3dzaA1 ASN 122 HD22 -0.19 0.01 -0.04 -0.04 7.74 7.47 3dzaA1 ALA 123 H 0.10 0.33 0.20 -0.55 8.40 8.47 3dzaA1 ALA 123 HA 0.22 0.23 0.68 -0.75 4.34 4.71 3dzaA1 ALA 123 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 3dzaA1 SER 124 H 0.12 0.60 0.37 -0.55 8.46 8.99 3dzaA1 SER 124 HA 0.07 0.12 0.72 -0.75 4.49 4.64 3dzaA1 SER 124 HB2 0.07 0.01 0.11 -0.04 3.95 4.10 3dzaA1 SER 124 HB3 0.11 0.04 -0.21 -0.04 3.93 3.83 3dzaA1 ILE 125 H 0.05 0.13 0.18 -0.55 8.25 8.06 3dzaA1 ILE 125 HA 0.03 0.25 0.82 -0.75 4.18 4.53 3dzaA1 ILE 125 HB 0.03 -0.05 0.15 -0.04 1.89 1.98 3dzaA1 ILE 125 HG12 0.03 -0.07 0.00 -0.04 1.49 1.41 3dzaA1 ILE 125 HG13 0.03 -0.01 -0.00 -0.04 1.21 1.18 3dzaA1 ILE 125 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.68 3dzaA1 ILE 125 HD13 0.02 0.03 -0.07 -0.04 0.88 0.82 3dzaA1 ALA 126 H 0.02 0.68 0.36 -0.55 8.40 8.92 3dzaA1 ALA 126 HA 0.03 0.12 0.81 -0.75 4.34 4.55 3dzaA1 ALA 126 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 3dzaA1 LEU 127 H 0.03 0.25 0.12 -0.55 8.37 8.23 3dzaA1 LEU 127 HA 0.01 0.37 1.03 -0.75 4.35 5.00 3dzaA1 LEU 127 HB2 0.03 -0.01 -0.20 -0.04 1.64 1.41 3dzaA1 LEU 127 HB3 0.05 -0.03 0.02 -0.04 1.64 1.63 3dzaA1 LEU 127 HG -0.01 0.15 -0.04 -0.04 1.64 1.70 3dzaA1 LEU 127 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 3dzaA1 LEU 127 HD23 0.02 -0.03 -0.35 -0.04 0.89 0.50 3dzaA1 SER 128 H -0.02 0.64 0.28 -0.55 8.46 8.81 3dzaA1 SER 128 HA -0.00 0.13 0.87 -0.75 4.49 4.73 3dzaA1 SER 128 HB2 0.01 0.03 -0.08 -0.04 3.95 3.86 3dzaA1 SER 128 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 3dzaA1 GLU 129 H -0.24 0.32 0.22 -0.55 8.60 8.35 3dzaA1 GLU 129 HA -0.16 0.33 0.48 -0.75 4.29 4.19 3dzaA1 GLU 129 HB2 -0.24 -0.07 0.22 -0.04 2.09 1.95 3dzaA1 GLU 129 HB3 -0.19 0.09 0.14 -0.04 1.99 1.99 3dzaA1 GLU 129 HG2 -0.41 0.04 -0.12 -0.04 2.34 1.81 3dzaA1 GLU 129 HG3 -1.34 0.01 -0.17 -0.04 2.34 0.80 3dzaA1 ASP 130 H -0.18 0.20 0.20 -0.55 8.40 8.06 3dzaA1 ASP 130 HA -0.04 0.25 0.75 -0.75 4.63 4.84 3dzaA1 ASP 130 HB2 0.01 0.03 0.16 -0.04 2.71 2.86 3dzaA1 ASP 130 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 3dzaA1 TYR 131 H -0.35 0.05 -0.08 -0.55 8.29 7.35 3dzaA1 TYR 131 HA 0.00 0.00 0.20 -0.75 4.56 4.01 3dzaA1 TYR 131 HB2 0.00 0.20 -0.06 -0.04 3.06 3.16 3dzaA1 TYR 131 HB3 0.00 -0.02 0.13 -0.04 2.98 3.06 3dzaA1 TYR 131 HD2 0.00 0.03 -0.15 -0.04 7.15 6.99 3dzaA1 TYR 131 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 3dzaA1 VAL 132 H 0.01 -0.00 -0.49 -0.55 8.24 7.21 3dzaA1 VAL 132 HA 0.04 0.15 0.82 -0.75 4.13 4.38 3dzaA1 VAL 132 HB 0.01 -0.07 0.04 -0.04 2.12 2.06 3dzaA1 VAL 132 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 3dzaA1 VAL 132 HG23 0.03 0.06 -0.06 -0.04 0.95 0.94 3dzaA1 ALA 133 H 0.03 0.19 0.10 -0.55 8.40 8.17 3dzaA1 ALA 133 HA 0.01 0.01 0.55 -0.75 4.34 4.16 3dzaA1 ALA 133 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 3dzaA1 THR 134 H -0.00 0.14 0.27 -0.55 8.28 8.14 3dzaA1 THR 134 HA 0.00 0.29 0.65 -0.75 4.39 4.57 3dzaA1 THR 134 HB -0.00 0.03 0.17 -0.04 4.32 4.48 3dzaA1 THR 134 HG23 -0.00 0.08 -0.16 -0.04 1.22 1.09 3dzaA1 PRO 135 HA 0.00 0.09 0.58 -0.51 4.44 4.60 3dzaA1 PRO 135 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 3dzaA1 PRO 135 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 3dzaA1 PRO 135 HG2 0.00 0.09 0.11 -0.04 2.03 2.19 3dzaA1 PRO 135 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 3dzaA1 PRO 135 HD2 0.00 0.12 0.25 -0.04 3.68 4.01 3dzaA1 PRO 135 HD3 0.00 0.21 0.17 -0.04 3.65 3.99 3dzaA1 GLU 136 H -0.00 0.18 -0.10 -0.55 8.60 8.13 3dzaA1 GLU 136 HA -0.00 0.11 0.47 -0.75 4.29 4.11 3dzaA1 GLU 136 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 3dzaA1 GLU 136 HB3 -0.01 0.10 0.06 -0.04 1.99 2.10 3dzaA1 GLU 136 HG2 -0.00 0.09 0.04 -0.04 2.34 2.43 3dzaA1 GLU 136 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 3dzaA1 LYS 137 H -0.01 0.06 -0.19 -0.55 8.42 7.73 3dzaA1 LYS 137 HA -0.01 0.00 0.48 -0.75 4.32 4.04 3dzaA1 LYS 137 HB2 -0.01 0.00 0.21 -0.04 1.87 2.03 3dzaA1 LYS 137 HB3 -0.02 0.00 0.02 -0.04 1.79 1.76 3dzaA1 LYS 137 HG2 -0.03 0.18 0.09 -0.04 1.46 1.66 3dzaA1 LYS 137 HG3 -0.02 -0.07 0.09 -0.04 1.46 1.43 3dzaA1 LYS 137 HD2 -0.04 0.05 0.08 -0.04 1.69 1.74 3dzaA1 LYS 137 HD3 -0.02 0.11 0.12 -0.04 1.68 1.85 3dzaA1 LYS 137 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.88 3dzaA1 LYS 137 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.86 3dzaA1 GLU 138 H -0.00 0.56 -0.05 -0.55 8.60 8.56 3dzaA1 GLU 138 HA 0.00 0.04 0.41 -0.75 4.29 3.99 3dzaA1 GLU 138 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 3dzaA1 GLU 138 HB3 0.00 0.00 0.02 -0.04 1.99 1.97 3dzaA1 GLU 138 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 3dzaA1 GLU 138 HG3 0.00 -0.03 0.08 -0.04 2.34 2.36 3dzaA1 SER 139 H -0.00 0.59 -0.08 -0.55 8.46 8.43 3dzaA1 SER 139 HA -0.00 0.01 0.50 -0.75 4.49 4.25 3dzaA1 SER 139 HB2 -0.00 0.11 0.18 -0.04 3.95 4.20 3dzaA1 SER 139 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 3dzaA1 ALA 140 H -0.00 0.48 -0.17 -0.55 8.40 8.16 3dzaA1 ALA 140 HA -0.00 0.01 0.36 -0.75 4.34 3.96 3dzaA1 ALA 140 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 3dzaA1 ILE 141 H -0.00 0.70 -0.09 -0.55 8.25 8.31 3dzaA1 ILE 141 HA -0.00 0.03 0.41 -0.75 4.18 3.86 3dzaA1 ILE 141 HB 0.00 0.10 0.17 -0.04 1.89 2.12 3dzaA1 ILE 141 HG12 -0.01 -0.02 0.00 -0.04 1.49 1.42 3dzaA1 ILE 141 HG13 -0.01 0.07 0.06 -0.04 1.21 1.29 3dzaA1 ILE 141 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 3dzaA1 ILE 141 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 3dzaA1 GLN 142 H 0.00 0.48 -0.17 -0.55 8.47 8.24 3dzaA1 GLN 142 HA 0.00 0.00 0.40 -0.75 4.36 4.01 3dzaA1 GLN 142 HB2 0.00 0.00 0.12 -0.04 2.15 2.23 3dzaA1 GLN 142 HB3 0.00 0.00 0.20 -0.04 2.02 2.18 3dzaA1 GLN 142 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 3dzaA1 GLN 142 HG3 0.00 -0.01 -0.24 -0.04 2.39 2.10 3dzaA1 GLN 142 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 3dzaA1 GLN 142 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 3dzaA1 SER 143 H -0.00 0.65 -0.06 -0.55 8.46 8.51 3dzaA1 SER 143 HA 0.00 0.01 0.44 -0.75 4.49 4.19 3dzaA1 SER 143 HB2 -0.00 0.06 0.13 -0.04 3.95 4.10 3dzaA1 SER 143 HB3 -0.00 0.11 0.16 -0.04 3.93 4.15 3dzaA1 ALA 144 H -0.00 0.75 -0.09 -0.55 8.40 8.51 3dzaA1 ALA 144 HA 0.00 -0.04 0.48 -0.75 4.34 4.03 3dzaA1 ALA 144 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3dzaA1 ASN 145 H 0.00 0.62 -0.11 -0.55 8.53 8.50 3dzaA1 ASN 145 HA 0.00 -0.00 0.44 -0.75 4.76 4.45 3dzaA1 ASN 145 HB2 0.00 0.11 0.20 -0.04 2.88 3.16 3dzaA1 ASN 145 HB3 0.00 -0.04 -0.01 -0.04 2.79 2.71 3dzaA1 ASN 145 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 3dzaA1 ASN 145 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.63 3dzaA1 GLU 146 H 0.00 0.54 -0.16 -0.55 8.60 8.43 3dzaA1 GLU 146 HA 0.00 0.01 0.43 -0.75 4.29 3.98 3dzaA1 GLU 146 HB2 0.00 0.14 0.17 -0.04 2.09 2.36 3dzaA1 GLU 146 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 3dzaA1 GLU 146 HG2 0.00 -0.04 0.02 -0.04 2.34 2.29 3dzaA1 GLU 146 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 3dzaA1 LYS 147 H 0.00 0.53 -0.14 -0.55 8.42 8.26 3dzaA1 LYS 147 HA 0.00 0.01 0.50 -0.75 4.32 4.07 3dzaA1 LYS 147 HB2 0.00 0.12 0.19 -0.04 1.87 2.14 3dzaA1 LYS 147 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 3dzaA1 LYS 147 HG2 0.00 -0.06 0.00 -0.04 1.46 1.36 3dzaA1 LYS 147 HG3 0.00 0.24 0.04 -0.04 1.46 1.69 3dzaA1 LYS 147 HD2 -0.00 0.04 -0.37 -0.04 1.69 1.33 3dzaA1 LYS 147 HD3 0.00 -0.19 -0.22 -0.04 1.68 1.24 3dzaA1 LYS 147 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 3dzaA1 LYS 147 HE3 -0.00 0.00 -0.12 -0.04 2.99 2.83 3dzaA1 LEU 148 H 0.00 0.73 -0.03 -0.55 8.37 8.53 3dzaA1 LEU 148 HA 0.00 -0.06 0.25 -0.75 4.35 3.79 3dzaA1 LEU 148 HB2 0.01 0.12 0.11 -0.04 1.64 1.83 3dzaA1 LEU 148 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3dzaA1 LEU 148 HG 0.00 0.13 0.03 -0.04 1.64 1.76 3dzaA1 LEU 148 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3dzaA1 LEU 148 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 3dzaA1 ALA 149 H 0.00 0.51 -0.27 -0.55 8.40 8.10 3dzaA1 ALA 149 HA 0.00 0.03 0.46 -0.75 4.34 4.08 3dzaA1 ALA 149 HB3 0.00 0.05 0.10 -0.04 1.41 1.53 3dzaA1 LYS 150 H 0.00 0.33 -0.44 -0.55 8.42 7.76 3dzaA1 LYS 150 HA 0.00 0.00 0.66 -0.75 4.32 4.23 3dzaA1 LYS 150 HB2 0.00 0.00 0.15 -0.04 1.87 1.98 3dzaA1 LYS 150 HB3 0.00 0.00 0.16 -0.04 1.79 1.91 3dzaA1 LYS 150 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 3dzaA1 LYS 150 HG3 0.00 0.10 -0.01 -0.04 1.46 1.50 3dzaA1 LYS 150 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3dzaA1 LYS 150 HD3 0.00 -0.04 0.03 -0.04 1.68 1.62 3dzaA1 LYS 150 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 3dzaA1 LYS 150 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3dzaA1 GLY 151 H 0.00 0.50 -0.37 -0.55 8.43 8.02 3dzaA1 GLY 151 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 3dzaA1 GLY 151 HA3 0.00 0.08 0.46 -0.51 4.01 4.05 3dzaA1 ASP 152 H 0.00 0.53 -0.25 -0.55 8.40 8.14 3dzaA1 ASP 152 HA 0.00 0.11 0.61 -0.75 4.63 4.60 3dzaA1 ASP 152 HB2 0.00 0.11 0.04 -0.04 2.71 2.82 3dzaA1 ASP 152 HB3 0.00 0.03 0.17 -0.04 2.70 2.86 3dzaA1 GLN 153 H 0.00 0.53 -0.05 -0.55 8.47 8.40 3dzaA1 GLN 153 HA 0.00 0.06 0.28 -0.75 4.36 3.95 3dzaA1 GLN 153 HB2 0.01 0.10 0.04 -0.04 2.15 2.25 3dzaA1 GLN 153 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 3dzaA1 GLN 153 HG2 0.01 -0.09 -0.36 -0.04 2.40 1.91 3dzaA1 GLN 153 HG3 0.01 0.01 -0.06 -0.04 2.39 2.30 3dzaA1 GLN 153 HE21 0.01 0.34 -0.07 -0.04 6.97 7.21 3dzaA1 GLN 153 HE22 0.01 -0.09 -0.12 -0.04 7.69 7.45 3dzaA1 LYS 154 H 0.00 0.18 -0.03 -0.55 8.42 8.02 3dzaA1 LYS 154 HA 0.00 0.08 0.44 -0.75 4.32 4.09 3dzaA1 LYS 154 HB2 0.00 0.06 0.12 -0.04 1.87 2.01 3dzaA1 LYS 154 HB3 0.00 -0.01 0.07 -0.04 1.79 1.80 3dzaA1 LYS 154 HG2 -0.00 -0.00 -0.26 -0.04 1.46 1.15 3dzaA1 LYS 154 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 3dzaA1 LYS 154 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3dzaA1 LYS 154 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3dzaA1 LYS 154 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 3dzaA1 LYS 154 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3dzaA1 GLY 155 H 0.00 0.10 -0.29 -0.55 8.43 7.69 3dzaA1 GLY 155 HA2 -0.00 0.05 0.37 -0.51 4.01 3.92 3dzaA1 GLY 155 HA3 0.00 0.06 0.25 -0.51 4.01 3.82 3dzaA1 ALA 156 H 0.00 0.47 -0.19 -0.55 8.40 8.13 3dzaA1 ALA 156 HA -0.00 -0.01 0.53 -0.75 4.34 4.11 3dzaA1 ALA 156 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3dzaA1 ILE 157 H 0.00 0.70 0.01 -0.55 8.25 8.41 3dzaA1 ILE 157 HA -0.00 0.02 0.38 -0.75 4.18 3.83 3dzaA1 ILE 157 HB 0.00 0.02 0.16 -0.04 1.89 2.04 3dzaA1 ILE 157 HG12 0.00 0.19 0.05 -0.04 1.49 1.69 3dzaA1 ILE 157 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.15 3dzaA1 ILE 157 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.87 3dzaA1 ILE 157 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.78 3dzaA1 ASP 158 H -0.00 0.58 -0.13 -0.55 8.40 8.31 3dzaA1 ASP 158 HA -0.00 0.01 0.41 -0.75 4.63 4.30 3dzaA1 ASP 158 HB2 -0.00 0.09 0.16 -0.04 2.71 2.92 3dzaA1 ASP 158 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.64 3dzaA1 THR 159 H -0.00 0.55 -0.15 -0.55 8.28 8.13 3dzaA1 THR 159 HA -0.00 -0.01 0.45 -0.75 4.39 4.07 3dzaA1 THR 159 HB -0.00 0.12 0.22 -0.04 4.32 4.62 3dzaA1 THR 159 HG23 -0.00 -0.04 -0.04 -0.04 1.22 1.09 3dzaA1 LEU 160 H -0.01 0.58 -0.07 -0.55 8.37 8.32 3dzaA1 LEU 160 HA -0.01 -0.07 0.42 -0.75 4.35 3.93 3dzaA1 LEU 160 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 3dzaA1 LEU 160 HB3 -0.02 -0.01 0.00 -0.04 1.64 1.57 3dzaA1 LEU 160 HG -0.00 0.12 0.07 -0.04 1.64 1.78 3dzaA1 LEU 160 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3dzaA1 LEU 160 HD23 -0.01 -0.04 -0.08 -0.04 0.89 0.72 3dzaA1 ARG 161 H -0.01 0.62 -0.04 -0.55 8.46 8.48 3dzaA1 ARG 161 HA -0.02 0.10 0.38 -0.75 4.34 4.05 3dzaA1 ARG 161 HB2 -0.01 0.04 0.16 -0.04 1.90 2.05 3dzaA1 ARG 161 HB3 -0.01 0.08 0.19 -0.04 1.80 2.01 3dzaA1 ARG 161 HG2 -0.01 -0.02 -0.23 -0.04 1.67 1.37 3dzaA1 ARG 161 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.58 3dzaA1 ARG 161 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 3dzaA1 ARG 161 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.11 3dzaA1 LEU 162 H -0.01 0.55 -0.17 -0.55 8.37 8.20 3dzaA1 LEU 162 HA -0.01 0.02 0.39 -0.75 4.35 3.99 3dzaA1 LEU 162 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 3dzaA1 LEU 162 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 3dzaA1 LEU 162 HG -0.01 0.14 0.08 -0.04 1.64 1.81 3dzaA1 LEU 162 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 3dzaA1 LEU 162 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3dzaA1 ALA 163 H -0.01 0.36 -0.41 -0.55 8.40 7.80 3dzaA1 ALA 163 HA -0.01 0.07 0.68 -0.75 4.34 4.32 3dzaA1 ALA 163 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 3dzaA1 GLY 164 H -0.02 0.52 -0.35 -0.55 8.43 8.04 3dzaA1 GLY 164 HA2 -0.03 0.04 0.28 -0.51 4.01 3.79 3dzaA1 GLY 164 HA3 -0.03 -0.00 0.55 -0.51 4.01 4.02 3dzaA1 ILE 165 H -0.03 0.65 -0.04 -0.55 8.25 8.27 3dzaA1 ILE 165 HA -0.07 0.19 1.01 -0.75 4.18 4.56 3dzaA1 ILE 165 HB -0.03 -0.02 0.05 -0.04 1.89 1.85 3dzaA1 ILE 165 HG12 -0.09 -0.05 -0.06 -0.04 1.49 1.25 3dzaA1 ILE 165 HG13 -0.05 0.04 -0.34 -0.04 1.21 0.82 3dzaA1 ILE 165 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 3dzaA1 ILE 165 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.74 3dzaA1 GLY 166 H -0.04 0.77 0.29 -0.55 8.43 8.90 3dzaA1 GLY 166 HA2 -0.02 0.11 0.72 -0.51 4.01 4.32 3dzaA1 GLY 166 HA3 -0.02 0.00 0.29 -0.51 4.01 3.77 3dzaA1 VAL 167 H -0.01 0.25 0.13 -0.55 8.24 8.07 3dzaA1 VAL 167 HA 0.00 0.32 1.02 -0.75 4.13 4.72 3dzaA1 VAL 167 HB 0.00 -0.04 0.07 -0.04 2.12 2.12 3dzaA1 VAL 167 HG13 0.01 0.00 -0.05 -0.04 0.97 0.90 3dzaA1 VAL 167 HG23 -0.00 0.01 -0.36 -0.04 0.95 0.56 3dzaA1 ILE 168 H 0.01 0.59 0.35 -0.55 8.25 8.65 3dzaA1 ILE 168 HA 0.00 0.24 0.67 -0.75 4.18 4.35 3dzaA1 ILE 168 HB -0.00 0.09 0.17 -0.04 1.89 2.11 3dzaA1 ILE 168 HG12 0.00 -0.02 -0.08 -0.04 1.49 1.35 3dzaA1 ILE 168 HG13 -0.00 -0.03 -0.23 -0.04 1.21 0.91 3dzaA1 ILE 168 HG23 -0.00 -0.02 -0.22 -0.04 0.93 0.65 3dzaA1 ILE 168 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 3dzaA1 GLU 169 H 0.00 0.71 0.42 -0.55 8.60 9.19 3dzaA1 GLU 169 HA 0.02 0.23 1.01 -0.75 4.29 4.79 3dzaA1 GLU 169 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 3dzaA1 GLU 169 HB3 0.01 -0.06 0.15 -0.04 1.99 2.04 3dzaA1 GLU 169 HG2 0.02 0.06 -0.17 -0.04 2.34 2.22 3dzaA1 GLU 169 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 3dzaA1 ASN 170 H 0.02 0.61 0.35 -0.55 8.53 8.96 3dzaA1 ASN 170 HA -0.08 0.17 1.04 -0.75 4.76 5.13 3dzaA1 ASN 170 HB2 0.06 -0.08 0.09 -0.04 2.88 2.91 3dzaA1 ASN 170 HB3 -0.17 0.06 0.08 -0.04 2.79 2.72 3dzaA1 ASN 170 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.88 3dzaA1 ASN 170 HD22 -0.05 0.08 0.07 -0.04 7.74 7.80 3dzaA1 GLN 171 H -0.22 0.68 0.31 -0.55 8.47 8.69 3dzaA1 GLN 171 HA -0.01 0.26 1.07 -0.75 4.36 4.92 3dzaA1 GLN 171 HB2 -0.07 -0.10 -0.07 -0.04 2.15 1.87 3dzaA1 GLN 171 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 3dzaA1 GLN 171 HG2 0.02 0.10 -0.15 -0.04 2.40 2.33 3dzaA1 GLN 171 HG3 -0.03 -0.06 -0.49 -0.04 2.39 1.77 3dzaA1 GLN 171 HE21 0.02 -0.00 -0.09 -0.04 6.97 6.86 3dzaA1 GLN 171 HE22 0.02 0.05 -0.11 -0.04 7.69 7.62 3dzaA1 TYR 172 H 0.16 0.59 0.31 -0.55 8.29 8.79 3dzaA1 TYR 172 HA 0.03 0.30 0.92 -0.75 4.56 5.05 3dzaA1 TYR 172 HB2 0.02 -0.11 0.12 -0.04 3.06 3.04 3dzaA1 TYR 172 HB3 0.02 0.05 -0.03 -0.04 2.98 2.98 3dzaA1 TYR 172 HD2 0.02 0.06 -0.36 -0.04 7.15 6.83 3dzaA1 TYR 172 HE2 0.01 -0.01 -0.20 -0.04 6.85 6.61 3dzaA1 LEU 173 H 0.11 0.69 0.23 -0.55 8.37 8.85 3dzaA1 LEU 173 HA 0.14 0.37 0.65 -0.75 4.35 4.75 3dzaA1 LEU 173 HB2 0.15 0.02 0.14 -0.04 1.64 1.91 3dzaA1 LEU 173 HB3 0.24 -0.06 -0.04 -0.04 1.64 1.74 3dzaA1 LEU 173 HG 0.00 0.11 -0.22 -0.04 1.64 1.48 3dzaA1 LEU 173 HD13 -0.06 -0.00 -0.09 -0.04 0.93 0.73 3dzaA1 LEU 173 HD23 0.06 -0.00 -0.30 -0.04 0.89 0.61 3dzaA1 PRO 175 HA -0.79 0.00 0.20 -0.51 4.44 3.34 3dzaA1 PRO 175 HB2 -0.37 -0.25 -0.03 -0.04 2.28 1.58 3dzaA1 PRO 175 HB3 -1.04 0.15 0.01 -0.04 2.02 1.10 3dzaA1 PRO 175 HG2 -0.20 -0.21 0.10 -0.04 2.03 1.68 3dzaA1 PRO 175 HG3 -0.16 0.15 0.11 -0.04 2.03 2.08 3dzaA1 PRO 175 HD2 -0.13 -0.02 -0.14 -0.04 3.68 3.35 3dzaA1 PRO 175 HD3 -0.10 0.35 1.10 -0.04 3.65 4.96 3dzaA1 LEU 176 H -0.32 0.68 0.30 -0.55 8.37 8.49 3dzaA1 LEU 176 HA -0.42 0.13 0.34 -0.75 4.35 3.65 3dzaA1 LEU 176 HB2 -0.38 0.08 0.17 -0.04 1.64 1.47 3dzaA1 LEU 176 HB3 -0.25 -0.12 0.24 -0.04 1.64 1.47 3dzaA1 LEU 176 HG -0.36 -0.05 -0.16 -0.04 1.64 1.03 3dzaA1 LEU 176 HD13 -1.22 0.04 0.07 -0.04 0.93 -0.23 3dzaA1 LEU 176 HD23 -0.31 0.01 0.00 -0.04 0.89 0.55 3dzaA1 ASN 177 H -0.18 0.07 0.07 -0.55 8.53 7.95 3dzaA1 ASN 177 HA -0.13 0.00 0.45 -0.75 4.76 4.33 3dzaA1 ASN 177 HB2 -0.09 0.00 0.15 -0.04 2.88 2.90 3dzaA1 ASN 177 HB3 -0.07 0.00 0.06 -0.04 2.79 2.74 3dzaA1 ASN 177 HD21 -0.06 0.03 0.01 -0.04 7.03 6.97 3dzaA1 ASN 177 HD22 -0.08 0.02 0.02 -0.04 7.74 7.66 3dzaA1 GLN 178 H -0.16 0.12 -0.23 -0.55 8.47 7.66 3dzaA1 GLN 178 HA -0.07 0.04 0.36 -0.75 4.36 3.94 3dzaA1 GLN 178 HB2 -0.10 -0.01 0.03 -0.04 2.15 2.03 3dzaA1 GLN 178 HB3 -0.12 0.15 -0.01 -0.04 2.02 2.00 3dzaA1 GLN 178 HG2 -0.04 0.11 -0.03 -0.04 2.40 2.40 3dzaA1 GLN 178 HG3 -0.05 -0.05 -0.01 -0.04 2.39 2.24 3dzaA1 GLN 178 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 3dzaA1 GLN 178 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 3dzaA1 THR 179 H -0.17 0.50 -0.23 -0.55 8.28 7.83 3dzaA1 THR 179 HA -0.08 0.05 0.53 -0.75 4.39 4.13 3dzaA1 THR 179 HB -0.18 0.05 0.12 -0.04 4.32 4.27 3dzaA1 THR 179 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.02 3dzaA1 ARG 180 H -0.15 0.54 -0.00 -0.55 8.46 8.30 3dzaA1 ARG 180 HA -0.06 0.03 0.46 -0.75 4.34 4.01 3dzaA1 ARG 180 HB2 -0.09 0.07 0.21 -0.04 1.90 2.05 3dzaA1 ARG 180 HB3 -0.05 -0.05 -0.02 -0.04 1.80 1.64 3dzaA1 ARG 180 HG2 -0.07 -0.01 -0.03 -0.04 1.67 1.52 3dzaA1 ARG 180 HG3 -0.18 0.12 0.13 -0.04 1.67 1.70 3dzaA1 ARG 180 HD2 -0.12 -0.14 -0.05 -0.04 3.22 2.86 3dzaA1 ARG 180 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.06 3dzaA1 LYS 181 H -0.07 0.52 -0.24 -0.55 8.42 8.08 3dzaA1 LYS 181 HA -0.03 0.00 0.41 -0.75 4.32 3.94 3dzaA1 LYS 181 HB2 -0.04 0.00 0.09 -0.04 1.87 1.88 3dzaA1 LYS 181 HB3 -0.05 0.00 0.19 -0.04 1.79 1.89 3dzaA1 LYS 181 HG2 -0.03 0.00 -0.25 -0.04 1.46 1.14 3dzaA1 LYS 181 HG3 -0.02 0.00 -0.00 -0.04 1.46 1.39 3dzaA1 LYS 181 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 3dzaA1 LYS 181 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 3dzaA1 ALA 182 H -0.05 0.65 -0.09 -0.55 8.40 8.36 3dzaA1 ALA 182 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 3dzaA1 ALA 182 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 3dzaA1 VAL 183 H -0.04 0.66 -0.16 -0.55 8.24 8.16 3dzaA1 VAL 183 HA -0.02 -0.01 0.43 -0.75 4.13 3.78 3dzaA1 VAL 183 HB -0.03 0.13 0.13 -0.04 2.12 2.31 3dzaA1 VAL 183 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 3dzaA1 VAL 183 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 3dzaA1 ALA 184 H -0.02 0.60 -0.05 -0.55 8.40 8.38 3dzaA1 ALA 184 HA -0.01 0.00 0.47 -0.75 4.34 4.05 3dzaA1 ALA 184 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 3dzaA1 GLN 185 H -0.02 0.58 -0.23 -0.55 8.47 8.26 3dzaA1 GLN 185 HA -0.01 0.02 0.40 -0.75 4.36 4.01 3dzaA1 GLN 185 HB2 -0.02 0.07 0.10 -0.04 2.15 2.26 3dzaA1 GLN 185 HB3 -0.02 0.15 0.17 -0.04 2.02 2.28 3dzaA1 GLN 185 HG2 -0.02 -0.06 -0.14 -0.04 2.40 2.14 3dzaA1 GLN 185 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 3dzaA1 GLN 185 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 3dzaA1 GLN 185 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.57 3dzaA1 SER 186 H -0.01 0.60 -0.15 -0.55 8.46 8.35 3dzaA1 SER 186 HA -0.01 0.00 0.47 -0.75 4.49 4.19 3dzaA1 SER 186 HB2 -0.01 0.00 0.16 -0.04 3.95 4.07 3dzaA1 SER 186 HB3 -0.01 0.00 0.06 -0.04 3.93 3.95 3dzaA1 GLN 187 H -0.00 0.61 -0.16 -0.55 8.47 8.37 3dzaA1 GLN 187 HA 0.01 -0.02 0.38 -0.75 4.36 3.98 3dzaA1 GLN 187 HB2 -0.00 0.19 0.17 -0.04 2.15 2.47 3dzaA1 GLN 187 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 3dzaA1 GLN 187 HG2 0.01 -0.08 -0.07 -0.04 2.40 2.22 3dzaA1 GLN 187 HG3 0.00 0.19 -0.02 -0.04 2.39 2.52 3dzaA1 GLN 187 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 3dzaA1 GLN 187 HE22 0.01 -0.05 -0.07 -0.04 7.69 7.54 3dzaA1 GLU 188 H -0.01 0.49 -0.21 -0.55 8.60 8.32 3dzaA1 GLU 188 HA -0.01 0.04 0.44 -0.75 4.29 4.00 3dzaA1 GLU 188 HB2 -0.01 0.13 0.18 -0.04 2.09 2.34 3dzaA1 GLU 188 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 3dzaA1 GLU 188 HG2 -0.01 0.19 0.07 -0.04 2.34 2.55 3dzaA1 GLU 188 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 3dzaA1 LEU 189 H -0.02 0.53 -0.05 -0.55 8.37 8.29 3dzaA1 LEU 189 HA -0.04 0.03 0.46 -0.75 4.35 4.04 3dzaA1 LEU 189 HB2 -0.02 0.06 0.17 -0.04 1.64 1.80 3dzaA1 LEU 189 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 3dzaA1 LEU 189 HG -0.02 0.09 0.04 -0.04 1.64 1.70 3dzaA1 LEU 189 HD13 -0.02 -0.03 -0.22 -0.04 0.93 0.61 3dzaA1 LEU 189 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3dzaA1 LEU 190 H -0.00 0.65 -0.18 -0.55 8.37 8.29 3dzaA1 LEU 190 HA 0.01 -0.08 0.33 -0.75 4.35 3.85 3dzaA1 LEU 190 HB2 0.04 0.15 0.11 -0.04 1.64 1.90 3dzaA1 LEU 190 HB3 0.11 -0.04 -0.03 -0.04 1.64 1.64 3dzaA1 LEU 190 HG 0.04 0.15 0.01 -0.04 1.64 1.80 3dzaA1 LEU 190 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.73 3dzaA1 LEU 190 HD23 0.17 -0.03 -0.08 -0.04 0.89 0.91 3dzaA1 LYS 191 H -0.01 0.53 -0.16 -0.55 8.42 8.22 3dzaA1 LYS 191 HA 0.01 0.01 0.43 -0.75 4.32 4.02 3dzaA1 LYS 191 HB2 -0.01 0.16 0.19 -0.04 1.87 2.16 3dzaA1 LYS 191 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.68 3dzaA1 LYS 191 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 3dzaA1 LYS 191 HG3 0.01 0.11 0.08 -0.04 1.46 1.61 3dzaA1 LYS 191 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 3dzaA1 LYS 191 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3dzaA1 LYS 191 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 3dzaA1 LYS 191 HE3 0.00 0.01 -0.16 -0.04 2.99 2.80 3dzaA1 ALA 192 H -0.05 0.38 -0.29 -0.55 8.40 7.90 3dzaA1 ALA 192 HA -0.05 0.11 0.65 -0.75 4.34 4.30 3dzaA1 ALA 192 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.43 3dzaA1 GLY 193 H -0.19 0.48 -0.51 -0.55 8.43 7.65 3dzaA1 GLY 193 HA2 -0.79 0.05 0.31 -0.51 4.01 3.07 3dzaA1 GLY 193 HA3 -0.31 0.09 0.47 -0.51 4.01 3.74 3dzaA1 LYS 194 H -0.26 0.59 -0.21 -0.55 8.42 7.99 3dzaA1 LYS 194 HA -0.16 0.00 0.64 -0.75 4.32 4.05 3dzaA1 LYS 194 HB2 -0.09 0.00 0.15 -0.04 1.87 1.89 3dzaA1 LYS 194 HB3 -0.04 0.00 0.11 -0.04 1.79 1.82 3dzaA1 LYS 194 HG2 -0.06 0.00 -0.06 -0.04 1.46 1.30 3dzaA1 LYS 194 HG3 -0.10 0.17 -0.17 -0.04 1.46 1.32 3dzaA1 LYS 194 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 3dzaA1 LYS 194 HD3 -0.02 0.00 0.01 -0.04 1.68 1.62 3dzaA1 LYS 194 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 3dzaA1 LYS 194 HE3 -0.04 0.08 -0.00 -0.04 2.99 2.99 3dzaA1 TYR 195 H -0.30 0.50 -0.05 -0.55 8.29 7.88 3dzaA1 TYR 195 HA -0.06 0.07 0.20 -0.75 4.56 4.01 3dzaA1 TYR 195 HB2 -0.04 0.02 0.11 -0.04 3.06 3.10 3dzaA1 TYR 195 HB3 -0.13 0.03 0.00 -0.04 2.98 2.84 3dzaA1 TYR 195 HD2 -0.03 -0.02 0.01 -0.04 7.15 7.06 3dzaA1 TYR 195 HE2 -0.01 0.05 0.04 -0.04 6.85 6.89 3dzaA1 TYR 196 H 0.19 0.15 -0.01 -0.55 8.29 8.07 3dzaA1 TYR 196 HA -0.01 0.12 0.40 -0.75 4.56 4.31 3dzaA1 TYR 196 HB2 0.07 0.06 0.10 -0.04 3.06 3.26 3dzaA1 TYR 196 HB3 0.04 -0.03 0.08 -0.04 2.98 3.03 3dzaA1 TYR 196 HD2 0.19 -0.00 -0.08 -0.04 7.15 7.22 3dzaA1 TYR 196 HE2 0.13 0.03 -0.04 -0.04 6.85 6.93 3dzaA1 GLU 197 H 0.09 0.07 -0.27 -0.55 8.60 7.94 3dzaA1 GLU 197 HA -0.06 0.06 0.41 -0.75 4.29 3.95 3dzaA1 GLU 197 HB2 -0.00 0.08 0.05 -0.04 2.09 2.18 3dzaA1 GLU 197 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 3dzaA1 GLU 197 HG2 0.05 0.07 0.00 -0.04 2.34 2.41 3dzaA1 GLU 197 HG3 0.13 0.01 -0.01 -0.04 2.34 2.43 3dzaA1 ALA 198 H -0.03 0.56 -0.13 -0.55 8.40 8.25 3dzaA1 ALA 198 HA -0.03 -0.02 0.47 -0.75 4.34 4.01 3dzaA1 ALA 198 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3dzaA1 ASN 199 H -0.10 0.63 -0.14 -0.55 8.53 8.37 3dzaA1 ASN 199 HA -0.04 -0.02 0.45 -0.75 4.76 4.39 3dzaA1 ASN 199 HB2 -0.14 -0.03 0.12 -0.04 2.88 2.78 3dzaA1 ASN 199 HB3 -0.23 0.13 0.24 -0.04 2.79 2.89 3dzaA1 ASN 199 HD21 -0.25 -0.05 -0.05 -0.04 7.03 6.64 3dzaA1 ASN 199 HD22 -0.78 0.20 0.14 -0.04 7.74 7.26 3dzaA1 LEU 200 H -0.21 0.44 -0.16 -0.55 8.37 7.89 3dzaA1 LEU 200 HA -0.08 0.01 0.49 -0.75 4.35 4.02 3dzaA1 LEU 200 HB2 -0.12 0.07 0.14 -0.04 1.64 1.69 3dzaA1 LEU 200 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 3dzaA1 LEU 200 HG -0.59 0.10 0.02 -0.04 1.64 1.12 3dzaA1 LEU 200 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 3dzaA1 LEU 200 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.77 3dzaA1 VAL 201 H -0.05 0.59 -0.05 -0.55 8.24 8.17 3dzaA1 VAL 201 HA -0.02 0.04 0.55 -0.75 4.13 3.94 3dzaA1 VAL 201 HB -0.03 0.06 0.15 -0.04 2.12 2.26 3dzaA1 VAL 201 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 3dzaA1 VAL 201 HG23 -0.02 0.05 -0.00 -0.04 0.95 0.94 3dzaA1 LEU 202 H -0.03 0.62 -0.12 -0.55 8.37 8.30 3dzaA1 LEU 202 HA -0.01 0.01 0.41 -0.75 4.35 4.01 3dzaA1 LEU 202 HB2 -0.00 0.16 0.16 -0.04 1.64 1.92 3dzaA1 LEU 202 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 3dzaA1 LEU 202 HG -0.01 0.12 0.06 -0.04 1.64 1.77 3dzaA1 LEU 202 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 3dzaA1 LEU 202 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3dzaA1 LYS 203 H -0.01 0.57 -0.12 -0.55 8.42 8.31 3dzaA1 LYS 203 HA 0.01 0.00 0.46 -0.75 4.32 4.04 3dzaA1 LYS 203 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 3dzaA1 LYS 203 HB3 -0.01 0.00 0.21 -0.04 1.79 1.95 3dzaA1 LYS 203 HG2 0.01 0.00 -0.17 -0.04 1.46 1.26 3dzaA1 LYS 203 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 3dzaA1 LYS 203 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 3dzaA1 LYS 203 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 3dzaA1 LYS 203 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 3dzaA1 LYS 203 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 3dzaA1 GLY 204 H -0.01 0.71 -0.11 -0.55 8.43 8.47 3dzaA1 GLY 204 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 3dzaA1 GLY 204 HA3 -0.01 0.07 0.28 -0.51 4.01 3.85 3dzaA1 ALA 205 H -0.01 0.45 -0.23 -0.55 8.40 8.05 3dzaA1 ALA 205 HA -0.02 0.02 0.46 -0.75 4.34 4.04 3dzaA1 ALA 205 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 3dzaA1 GLU 206 H -0.00 0.47 -0.15 -0.55 8.60 8.37 3dzaA1 GLU 206 HA 0.00 0.02 0.40 -0.75 4.29 3.95 3dzaA1 GLU 206 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 3dzaA1 GLU 206 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3dzaA1 GLU 206 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 3dzaA1 GLU 206 HG3 0.00 0.22 0.03 -0.04 2.34 2.55 3dzaA1 GLU 207 H 0.01 0.49 -0.15 -0.55 8.60 8.41 3dzaA1 GLU 207 HA 0.03 0.04 0.42 -0.75 4.29 4.03 3dzaA1 GLU 207 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 3dzaA1 GLU 207 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 3dzaA1 GLU 207 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3dzaA1 GLU 207 HG3 0.02 0.07 0.00 -0.04 2.34 2.39 3dzaA1 GLY 208 H 0.01 0.32 -0.52 -0.55 8.43 7.70 3dzaA1 GLY 208 HA2 0.05 0.00 0.51 -0.51 4.01 4.07 3dzaA1 GLY 208 HA3 0.01 -0.05 0.28 -0.51 4.01 3.75 3dzaA1 ILE 209 H 0.05 0.41 -0.38 -0.55 8.25 7.77 3dzaA1 ILE 209 HA 0.10 0.18 0.61 -0.75 4.18 4.31 3dzaA1 ILE 209 HB 0.08 0.09 0.14 -0.04 1.89 2.16 3dzaA1 ILE 209 HG12 0.02 0.15 0.10 -0.04 1.49 1.72 3dzaA1 ILE 209 HG13 0.03 -0.10 -0.02 -0.04 1.21 1.07 3dzaA1 ILE 209 HG23 0.17 -0.04 -0.17 -0.04 0.93 0.85 3dzaA1 ILE 209 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 3dzaA1 VAL 210 H 0.16 0.54 0.33 -0.55 8.24 8.71 3dzaA1 VAL 210 HA 0.04 0.12 0.69 -0.75 4.13 4.22 3dzaA1 VAL 210 HB -0.00 -0.09 0.16 -0.04 2.12 2.15 3dzaA1 VAL 210 HG13 -0.09 0.03 -0.10 -0.04 0.97 0.77 3dzaA1 VAL 210 HG23 0.04 0.07 -0.00 -0.04 0.95 1.02 3dzaA1 VAL 211 H -0.02 0.16 0.22 -0.55 8.24 8.06 3dzaA1 VAL 211 HA -0.24 0.28 0.95 -0.75 4.13 4.37 3dzaA1 VAL 211 HB -0.06 -0.04 0.14 -0.04 2.12 2.12 3dzaA1 VAL 211 HG13 -0.25 -0.00 -0.01 -0.04 0.97 0.67 3dzaA1 VAL 211 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 3dzaA1 ASP 212 H -0.23 0.63 0.43 -0.55 8.40 8.68 3dzaA1 ASP 212 HA -0.08 0.14 0.75 -0.75 4.63 4.69 3dzaA1 ASP 212 HB2 -0.08 0.04 -0.22 -0.04 2.71 2.41 3dzaA1 ASP 212 HB3 -0.07 -0.03 -0.03 -0.04 2.70 2.53 3dzaA1 SER 213 H -0.05 0.24 0.25 -0.55 8.46 8.34 3dzaA1 SER 213 HA -0.06 0.00 0.88 -0.75 4.49 4.56 3dzaA1 SER 213 HB2 -0.03 0.00 0.07 -0.04 3.95 3.96 3dzaA1 SER 213 HB3 -0.04 0.00 0.04 -0.04 3.93 3.88 3dzaA1 GLU 214 H -0.02 0.74 0.27 -0.55 8.60 9.05 3dzaA1 GLU 214 HA -0.01 0.19 0.63 -0.75 4.29 4.34 3dzaA1 GLU 214 HB2 -0.01 -0.00 -0.30 -0.04 2.09 1.73 3dzaA1 GLU 214 HB3 -0.00 0.05 -0.00 -0.04 1.99 1.99 3dzaA1 GLU 214 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 3dzaA1 GLU 214 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 3dzaA1 LEU 216 HA 0.01 0.01 0.01 -0.75 4.35 3.63 3dzaA1 LEU 216 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 3dzaA1 LEU 216 HB3 0.01 -0.01 -0.12 -0.04 1.64 1.48 3dzaA1 LEU 216 HG 0.01 -0.07 0.09 -0.04 1.64 1.63 3dzaA1 LEU 216 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 3dzaA1 LEU 216 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 3dzaA1 VAL 217 H 0.00 0.16 0.08 -0.55 8.24 7.93 3dzaA1 VAL 217 HA 0.01 0.16 0.55 -0.75 4.13 4.09 3dzaA1 VAL 217 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 3dzaA1 VAL 217 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 3dzaA1 VAL 217 HG23 0.00 0.02 0.08 -0.04 0.95 1.01