============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 4 0.840 30.621 66.054 21.398 -99.200 -91.000 PHE 11 1.000 26.169 64.242 21.792 -99.200 -91.000 PHE 39 1.000 21.611 51.660 18.552 -99.200 -91.000 PHE 43 1.000 27.396 60.330 11.322 -99.200 -91.000 PHE 47 1.000 23.221 71.801 17.401 -99.200 -91.000 PHE 54 1.000 24.430 56.178 7.409 -99.200 -91.000 HIS 55 0.900 17.089 57.275 11.226 -99.200 -91.000 PHE 56 1.000 23.934 51.881 11.768 -99.200 -91.000 PHE 60 1.000 18.387 45.644 19.411 -99.200 -91.000 TYR 65 0.840 13.686 46.297 10.629 -99.200 -91.000 TRP 76 1.040 11.839 59.946 8.138 -99.200 -91.000 TRP6 76 1.020 14.113 59.799 8.748 -99.200 -91.000 HIS 84 0.900 24.458 40.973 10.723 -99.200 -91.000 PHE 87 1.000 24.800 48.026 16.625 -99.200 -91.000 PHE 93 1.000 26.828 50.710 20.605 -99.200 -91.000 PHE 97 1.000 28.039 55.616 12.082 -99.200 -91.000 PHE 104 1.000 27.762 59.002 5.767 -99.200 -91.000 PHE 113 1.000 25.011 45.988 9.905 -99.200 -91.000 TYR 116 0.840 22.217 55.747 3.336 -99.200 -91.000 PHE 117 1.000 27.294 53.140 -2.902 -99.200 -91.000 HIS 118 0.900 28.333 60.227 1.146 -99.200 -91.000 PHE 122 1.000 31.566 63.965 1.791 -99.200 -91.000 HIS 123 0.900 29.349 70.115 0.786 -99.200 -91.000 TYR 138 0.840 35.100 56.101 22.912 -99.200 -91.000 PHE 141 1.000 33.573 63.862 16.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zhlA1 GLN 7 HA -0.04 -0.13 0.24 -0.75 4.36 3.67 2zhlA1 GLN 7 HB2 -0.17 -0.04 0.07 -0.04 2.15 1.97 2zhlA1 GLN 7 HB3 -0.10 -0.03 0.03 -0.04 2.02 1.87 2zhlA1 GLN 7 HG2 -0.10 0.29 -0.22 -0.04 2.40 2.33 2zhlA1 GLN 7 HG3 -0.16 -0.10 0.06 -0.04 2.39 2.15 2zhlA1 GLN 7 HE21 -0.18 0.42 0.15 -0.04 6.97 7.31 2zhlA1 GLN 7 HE22 -0.24 0.03 0.03 -0.04 7.69 7.46 2zhlA1 ALA 8 H -0.03 0.01 0.11 -0.55 8.40 7.94 2zhlA1 ALA 8 HA 0.01 0.09 0.55 -0.75 4.34 4.23 2zhlA1 ALA 8 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 2zhlA1 PRO 9 HA 0.11 0.16 0.75 -0.51 4.44 4.95 2zhlA1 PRO 9 HB2 0.00 0.04 -0.10 -0.04 2.28 2.17 2zhlA1 PRO 9 HB3 -0.02 -0.07 0.14 -0.04 2.02 2.03 2zhlA1 PRO 9 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 2zhlA1 PRO 9 HG3 -0.09 0.00 0.07 -0.04 2.03 1.97 2zhlA1 PRO 9 HD2 -0.02 0.03 0.26 -0.04 3.68 3.91 2zhlA1 PRO 9 HD3 0.00 0.17 0.26 -0.04 3.65 4.04 2zhlA1 TYR 10 H 0.18 0.46 0.34 -0.55 8.29 8.72 2zhlA1 TYR 10 HA 0.09 0.09 0.79 -0.75 4.56 4.78 2zhlA1 TYR 10 HB2 -0.09 -0.09 0.21 -0.04 3.06 3.05 2zhlA1 TYR 10 HB3 -0.12 0.02 -0.02 -0.04 2.98 2.83 2zhlA1 TYR 10 HD2 0.30 0.00 0.04 -0.04 7.15 7.45 2zhlA1 TYR 10 HE2 0.39 0.02 -0.02 -0.04 6.85 7.20 2zhlA1 LEU 11 H 0.11 0.19 0.10 -0.55 8.37 8.22 2zhlA1 LEU 11 HA 0.08 0.18 0.90 -0.75 4.35 4.75 2zhlA1 LEU 11 HB2 0.04 -0.02 0.11 -0.04 1.64 1.72 2zhlA1 LEU 11 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 2zhlA1 LEU 11 HG 0.01 0.08 -0.13 -0.04 1.64 1.56 2zhlA1 LEU 11 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2zhlA1 LEU 11 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 2zhlA1 SER 12 H 0.03 0.76 0.19 -0.55 8.46 8.89 2zhlA1 SER 12 HA -0.03 0.24 0.29 -0.75 4.49 4.24 2zhlA1 SER 12 HB2 0.01 0.00 -0.12 -0.04 3.95 3.80 2zhlA1 SER 12 HB3 -0.01 -0.05 0.18 -0.04 3.93 4.02 2zhlA1 PRO 13 HA 0.00 0.08 0.45 -0.51 4.44 4.46 2zhlA1 PRO 13 HB2 -0.61 0.08 -0.15 -0.04 2.28 1.56 2zhlA1 PRO 13 HB3 -0.39 -0.01 -0.08 -0.04 2.02 1.50 2zhlA1 PRO 13 HG2 -0.45 -0.02 -0.16 -0.04 2.03 1.36 2zhlA1 PRO 13 HG3 -0.58 0.00 -0.19 -0.04 2.03 1.22 2zhlA1 PRO 13 HD2 -0.13 0.02 -0.36 -0.04 3.68 3.17 2zhlA1 PRO 13 HD3 -0.06 0.10 -0.69 -0.04 3.65 2.95 2zhlA1 ALA 14 H 0.06 0.08 0.16 -0.55 8.40 8.16 2zhlA1 ALA 14 HA 0.00 0.05 0.51 -0.75 4.34 4.15 2zhlA1 ALA 14 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2zhlA1 VAL 15 H 0.01 0.13 0.18 -0.55 8.24 8.01 2zhlA1 VAL 15 HA 0.09 0.04 0.59 -0.75 4.13 4.09 2zhlA1 VAL 15 HB 0.00 0.05 0.19 -0.04 2.12 2.32 2zhlA1 VAL 15 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 2zhlA1 VAL 15 HG23 -0.00 0.00 -0.19 -0.04 0.95 0.72 2zhlA1 PRO 16 HA 0.07 0.18 0.60 -0.51 4.44 4.78 2zhlA1 PRO 16 HB2 0.03 0.03 -0.04 -0.04 2.28 2.25 2zhlA1 PRO 16 HB3 0.04 -0.06 0.16 -0.04 2.02 2.11 2zhlA1 PRO 16 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 2zhlA1 PRO 16 HG3 0.02 -0.01 0.12 -0.04 2.03 2.12 2zhlA1 PRO 16 HD2 0.02 0.12 0.37 -0.04 3.68 4.15 2zhlA1 PRO 16 HD3 0.02 0.04 0.25 -0.04 3.65 3.92 2zhlA1 PHE 17 H 0.16 0.58 0.42 -0.55 8.34 8.94 2zhlA1 PHE 17 HA -0.04 0.18 0.78 -0.75 4.62 4.78 2zhlA1 PHE 17 HB2 -0.04 0.25 -0.14 -0.04 3.15 3.17 2zhlA1 PHE 17 HB3 -0.05 -0.14 0.11 -0.04 3.06 2.94 2zhlA1 PHE 17 HD2 -0.10 -0.03 -0.12 -0.04 7.28 6.99 2zhlA1 PHE 17 HE2 -0.29 -0.01 -0.09 -0.04 7.38 6.95 2zhlA1 PHE 17 HZ -1.96 -0.02 -0.10 -0.04 7.32 5.20 2zhlA1 SER 18 H -0.35 0.20 0.17 -0.55 8.46 7.93 2zhlA1 SER 18 HA -0.68 0.26 0.10 -0.75 4.49 3.41 2zhlA1 SER 18 HB2 0.06 -0.04 0.01 -0.04 3.95 3.93 2zhlA1 SER 18 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 2zhlA1 GLY 19 H -0.37 0.64 0.26 -0.55 8.43 8.42 2zhlA1 GLY 19 HA2 -0.16 0.09 0.92 -0.51 4.01 4.35 2zhlA1 GLY 19 HA3 -0.50 0.06 0.19 -0.51 4.01 3.25 2zhlA1 THR 20 H 0.24 0.11 0.17 -0.55 8.28 8.26 2zhlA1 THR 20 HA -0.00 0.16 0.68 -0.75 4.39 4.48 2zhlA1 THR 20 HB 0.16 -0.02 0.10 -0.04 4.32 4.51 2zhlA1 THR 20 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 2zhlA1 ILE 21 H 0.02 0.72 0.13 -0.55 8.25 8.57 2zhlA1 ILE 21 HA -0.24 0.17 0.77 -0.75 4.18 4.12 2zhlA1 ILE 21 HB 0.09 -0.09 -0.05 -0.04 1.89 1.79 2zhlA1 ILE 21 HG12 0.42 0.08 -0.19 -0.04 1.49 1.76 2zhlA1 ILE 21 HG13 0.17 -0.07 -0.33 -0.04 1.21 0.94 2zhlA1 ILE 21 HG23 0.06 0.03 -0.29 -0.04 0.93 0.69 2zhlA1 ILE 21 HD13 0.40 -0.01 -0.28 -0.04 0.88 0.95 2zhlA1 GLN 22 H -0.24 0.21 -0.02 -0.55 8.47 7.88 2zhlA1 GLN 22 HA -0.03 -0.04 0.37 -0.75 4.36 3.90 2zhlA1 GLN 22 HB2 -0.13 0.06 0.15 -0.04 2.15 2.19 2zhlA1 GLN 22 HB3 -0.05 0.02 0.02 -0.04 2.02 1.98 2zhlA1 GLN 22 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 2zhlA1 GLN 22 HG3 -0.07 0.03 0.01 -0.04 2.39 2.31 2zhlA1 GLN 22 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 2zhlA1 GLN 22 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2zhlA1 GLY 23 H -0.00 0.08 0.20 -0.55 8.43 8.16 2zhlA1 GLY 23 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 2zhlA1 GLY 23 HA3 0.01 0.14 0.63 -0.51 4.01 4.28 2zhlA1 GLY 24 H 0.02 0.40 -0.29 -0.55 8.43 8.01 2zhlA1 GLY 24 HA2 0.07 -0.01 0.47 -0.51 4.01 4.02 2zhlA1 GLY 24 HA3 0.06 0.14 0.57 -0.51 4.01 4.28 2zhlA1 LEU 25 H 0.15 0.45 0.21 -0.55 8.37 8.64 2zhlA1 LEU 25 HA 0.17 0.00 0.53 -0.75 4.35 4.31 2zhlA1 LEU 25 HB2 0.33 0.17 0.04 -0.04 1.64 2.13 2zhlA1 LEU 25 HB3 0.18 -0.05 -0.08 -0.04 1.64 1.66 2zhlA1 LEU 25 HG 0.26 0.03 0.02 -0.04 1.64 1.91 2zhlA1 LEU 25 HD13 0.30 -0.02 -0.00 -0.04 0.93 1.17 2zhlA1 LEU 25 HD23 0.22 -0.00 -0.10 -0.04 0.89 0.97 2zhlA1 GLN 26 H 0.13 0.16 0.17 -0.55 8.47 8.39 2zhlA1 GLN 26 HA 0.36 0.13 0.60 -0.75 4.36 4.70 2zhlA1 GLN 26 HB2 0.10 0.08 -0.05 -0.04 2.15 2.24 2zhlA1 GLN 26 HB3 0.10 0.04 -0.02 -0.04 2.02 2.10 2zhlA1 GLN 26 HG2 0.09 0.18 -0.11 -0.04 2.40 2.53 2zhlA1 GLN 26 HG3 0.07 -0.04 0.01 -0.04 2.39 2.39 2zhlA1 GLN 26 HE21 -0.04 -0.13 0.06 -0.04 6.97 6.83 2zhlA1 GLN 26 HE22 0.05 0.14 0.06 -0.04 7.69 7.90 2zhlA1 ASP 27 H 0.23 0.13 0.07 -0.55 8.40 8.28 2zhlA1 ASP 27 HA -0.18 0.06 0.27 -0.75 4.63 4.02 2zhlA1 ASP 27 HB2 0.22 -0.00 0.06 -0.04 2.71 2.95 2zhlA1 ASP 27 HB3 0.08 0.02 0.12 -0.04 2.70 2.88 2zhlA1 GLY 28 H -0.09 0.84 0.40 -0.55 8.43 9.03 2zhlA1 GLY 28 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.86 2zhlA1 GLY 28 HA3 0.01 0.08 0.69 -0.51 4.01 4.28 2zhlA1 LEU 29 H 0.02 0.42 -0.15 -0.55 8.37 8.10 2zhlA1 LEU 29 HA 0.09 0.15 0.60 -0.75 4.35 4.44 2zhlA1 LEU 29 HB2 0.10 -0.02 0.12 -0.04 1.64 1.79 2zhlA1 LEU 29 HB3 0.08 -0.06 0.17 -0.04 1.64 1.79 2zhlA1 LEU 29 HG 0.22 -0.02 -0.27 -0.04 1.64 1.54 2zhlA1 LEU 29 HD13 0.20 0.04 0.03 -0.04 0.93 1.17 2zhlA1 LEU 29 HD23 0.22 0.01 -0.07 -0.04 0.89 1.01 2zhlA1 GLN 30 H 0.12 0.64 0.27 -0.55 8.47 8.96 2zhlA1 GLN 30 HA 0.13 0.36 1.06 -0.75 4.36 5.15 2zhlA1 GLN 30 HB2 0.09 -0.03 0.14 -0.04 2.15 2.30 2zhlA1 GLN 30 HB3 0.08 -0.06 -0.04 -0.04 2.02 1.97 2zhlA1 GLN 30 HG2 0.05 -0.03 -0.11 -0.04 2.40 2.27 2zhlA1 GLN 30 HG3 0.06 0.21 -0.16 -0.04 2.39 2.45 2zhlA1 GLN 30 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.88 2zhlA1 GLN 30 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.63 2zhlA1 ILE 31 H 0.24 0.56 0.31 -0.55 8.25 8.81 2zhlA1 ILE 31 HA 0.06 0.33 1.05 -0.75 4.18 4.86 2zhlA1 ILE 31 HB 0.47 -0.09 0.14 -0.04 1.89 2.37 2zhlA1 ILE 31 HG12 0.59 -0.01 -0.11 -0.04 1.49 1.92 2zhlA1 ILE 31 HG13 0.43 0.05 -0.25 -0.04 1.21 1.40 2zhlA1 ILE 31 HG23 0.06 0.01 -0.14 -0.04 0.93 0.81 2zhlA1 ILE 31 HD13 0.19 0.00 -0.15 -0.04 0.88 0.88 2zhlA1 THR 32 H -0.01 0.69 0.33 -0.55 8.28 8.74 2zhlA1 THR 32 HA 0.10 0.27 1.11 -0.75 4.39 5.12 2zhlA1 THR 32 HB 0.15 -0.08 0.10 -0.04 4.32 4.44 2zhlA1 THR 32 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.98 2zhlA1 VAL 33 H 0.10 0.78 0.36 -0.55 8.24 8.93 2zhlA1 VAL 33 HA -0.08 0.22 0.99 -0.75 4.13 4.51 2zhlA1 VAL 33 HB 0.29 -0.05 0.15 -0.04 2.12 2.47 2zhlA1 VAL 33 HG13 0.14 -0.00 -0.13 -0.04 0.97 0.93 2zhlA1 VAL 33 HG23 0.16 0.00 -0.16 -0.04 0.95 0.91 2zhlA1 ASN 34 H -0.47 0.76 0.36 -0.55 8.53 8.64 2zhlA1 ASN 34 HA -0.48 0.26 1.08 -0.75 4.76 4.86 2zhlA1 ASN 34 HB2 -0.86 -0.04 0.01 -0.04 2.88 1.95 2zhlA1 ASN 34 HB3 -1.44 -0.05 0.21 -0.04 2.79 1.46 2zhlA1 ASN 34 HD21 -0.11 -0.00 -0.02 -0.04 7.03 6.85 2zhlA1 ASN 34 HD22 -0.19 -0.06 0.02 -0.04 7.74 7.47 2zhlA1 GLY 35 H -1.10 0.57 0.39 -0.55 8.43 7.75 2zhlA1 GLY 35 HA2 -0.39 -0.05 0.65 -0.51 4.01 3.71 2zhlA1 GLY 35 HA3 -0.53 0.15 0.44 -0.51 4.01 3.55 2zhlA1 THR 36 H -0.20 0.71 0.32 -0.55 8.28 8.57 2zhlA1 THR 36 HA -0.06 0.18 0.88 -0.75 4.39 4.63 2zhlA1 THR 36 HB -0.08 -0.08 -0.07 -0.04 4.32 4.05 2zhlA1 THR 36 HG23 -0.03 0.03 -0.46 -0.04 1.22 0.72 2zhlA1 VAL 37 H 0.16 0.62 0.16 -0.55 8.24 8.63 2zhlA1 VAL 37 HA -0.16 0.13 0.78 -0.75 4.13 4.13 2zhlA1 VAL 37 HB 0.03 0.10 0.14 -0.04 2.12 2.35 2zhlA1 VAL 37 HG13 -0.17 0.05 -0.14 -0.04 0.97 0.68 2zhlA1 VAL 37 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.73 2zhlA1 LEU 38 H -0.11 0.55 0.16 -0.55 8.37 8.43 2zhlA1 LEU 38 HA -0.07 0.06 0.35 -0.75 4.35 3.94 2zhlA1 LEU 38 HB2 -0.07 0.06 -0.07 -0.04 1.64 1.52 2zhlA1 LEU 38 HB3 -0.06 -0.13 -0.03 -0.04 1.64 1.39 2zhlA1 LEU 38 HG -0.07 -0.01 -0.28 -0.04 1.64 1.24 2zhlA1 LEU 38 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 2zhlA1 LEU 38 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 2zhlA1 SER 39 H -0.06 0.15 0.15 -0.55 8.46 8.14 2zhlA1 SER 39 HA -0.11 0.07 0.36 -0.75 4.49 4.05 2zhlA1 SER 39 HB2 -0.05 -0.03 0.03 -0.04 3.95 3.87 2zhlA1 SER 39 HB3 -0.06 0.05 -0.03 -0.04 3.93 3.85 2zhlA1 SER 40 H -0.06 0.04 -0.16 -0.55 8.46 7.74 2zhlA1 SER 40 HA -0.06 0.23 0.83 -0.75 4.49 4.74 2zhlA1 SER 40 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 2zhlA1 SER 40 HB3 -0.03 0.02 0.15 -0.04 3.93 4.02 2zhlA1 SER 41 H -0.06 0.29 -0.21 -0.55 8.46 7.94 2zhlA1 SER 41 HA -0.02 0.23 0.89 -0.75 4.49 4.83 2zhlA1 SER 41 HB2 -0.04 -0.02 0.02 -0.04 3.95 3.87 2zhlA1 SER 41 HB3 -0.02 0.06 0.15 -0.04 3.93 4.08 2zhlA1 GLY 42 H -0.03 0.13 -0.16 -0.55 8.43 7.83 2zhlA1 GLY 42 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 2zhlA1 GLY 42 HA3 0.01 0.19 0.86 -0.51 4.01 4.55 2zhlA1 THR 43 H 0.03 0.12 0.17 -0.55 8.28 8.05 2zhlA1 THR 43 HA 0.10 0.30 0.95 -0.75 4.39 4.98 2zhlA1 THR 43 HB 0.10 0.09 0.09 -0.04 4.32 4.57 2zhlA1 THR 43 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 2zhlA1 ARG 44 H 0.07 0.14 0.10 -0.55 8.46 8.23 2zhlA1 ARG 44 HA -0.01 0.33 0.99 -0.75 4.34 4.89 2zhlA1 ARG 44 HB2 -0.03 -0.10 -0.04 -0.04 1.90 1.69 2zhlA1 ARG 44 HB3 -0.14 0.17 0.02 -0.04 1.80 1.80 2zhlA1 ARG 44 HG2 -0.13 0.08 -0.09 -0.04 1.67 1.48 2zhlA1 ARG 44 HG3 -0.03 -0.21 -0.41 -0.04 1.67 0.98 2zhlA1 ARG 44 HD2 -0.04 -0.04 -0.09 -0.04 3.22 3.00 2zhlA1 ARG 44 HD3 -0.11 0.06 -0.11 -0.04 3.22 3.02 2zhlA1 PHE 45 H -0.30 0.62 0.27 -0.55 8.34 8.38 2zhlA1 PHE 45 HA -0.08 0.07 0.43 -0.75 4.62 4.28 2zhlA1 PHE 45 HB2 -0.09 0.17 0.10 -0.04 3.15 3.29 2zhlA1 PHE 45 HB3 -0.07 -0.11 -0.13 -0.04 3.06 2.71 2zhlA1 PHE 45 HD2 -0.12 0.01 -0.25 -0.04 7.28 6.88 2zhlA1 PHE 45 HE2 -0.55 -0.02 -0.18 -0.04 7.38 6.59 2zhlA1 PHE 45 HZ -2.21 -0.02 -0.15 -0.04 7.32 4.89 2zhlA1 ALA 46 H 0.11 0.57 0.31 -0.55 8.40 8.85 2zhlA1 ALA 46 HA -0.40 0.39 0.93 -0.75 4.34 4.51 2zhlA1 ALA 46 HB3 -0.11 -0.03 -0.15 -0.04 1.41 1.08 2zhlA1 VAL 47 H -0.11 0.63 0.36 -0.55 8.24 8.57 2zhlA1 VAL 47 HA -0.09 0.27 0.93 -0.75 4.13 4.49 2zhlA1 VAL 47 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 2zhlA1 VAL 47 HG13 -0.54 0.00 -0.13 -0.04 0.97 0.26 2zhlA1 VAL 47 HG23 0.22 -0.00 -0.09 -0.04 0.95 1.04 2zhlA1 ASN 48 H -0.24 0.80 0.35 -0.55 8.53 8.89 2zhlA1 ASN 48 HA -0.11 0.26 1.05 -0.75 4.76 5.20 2zhlA1 ASN 48 HB2 -0.05 -0.04 0.06 -0.04 2.88 2.81 2zhlA1 ASN 48 HB3 0.01 -0.03 -0.14 -0.04 2.79 2.59 2zhlA1 ASN 48 HD21 0.19 0.00 -0.22 -0.04 7.03 6.97 2zhlA1 ASN 48 HD22 0.06 -0.00 -0.21 -0.04 7.74 7.55 2zhlA1 PHE 49 H 0.04 0.67 0.31 -0.55 8.34 8.81 2zhlA1 PHE 49 HA -0.02 0.29 1.03 -0.75 4.62 5.17 2zhlA1 PHE 49 HB2 -0.03 -0.04 0.26 -0.04 3.15 3.29 2zhlA1 PHE 49 HB3 0.13 -0.00 0.08 -0.04 3.06 3.22 2zhlA1 PHE 49 HD2 -0.28 0.06 -0.05 -0.04 7.28 6.97 2zhlA1 PHE 49 HE2 -1.15 0.01 -0.11 -0.04 7.38 6.08 2zhlA1 PHE 49 HZ -0.51 0.01 -0.08 -0.04 7.32 6.69 2zhlA1 GLN 50 H 0.04 0.80 0.36 -0.55 8.47 9.13 2zhlA1 GLN 50 HA 0.06 0.02 1.09 -0.75 4.36 4.78 2zhlA1 GLN 50 HB2 -0.04 0.06 -0.05 -0.04 2.15 2.07 2zhlA1 GLN 50 HB3 -0.01 -0.09 -0.31 -0.04 2.02 1.57 2zhlA1 GLN 50 HG2 -0.08 0.10 -0.19 -0.04 2.40 2.19 2zhlA1 GLN 50 HG3 -0.12 0.20 -0.32 -0.04 2.39 2.10 2zhlA1 GLN 50 HE21 -0.03 0.05 -0.31 -0.04 6.97 6.64 2zhlA1 GLN 50 HE22 -0.11 0.44 -0.08 -0.04 7.69 7.89 2zhlA1 THR 51 H -0.03 0.61 0.28 -0.55 8.28 8.60 2zhlA1 THR 51 HA -0.06 0.05 0.95 -0.75 4.39 4.58 2zhlA1 THR 51 HB -0.04 -0.08 0.23 -0.04 4.32 4.39 2zhlA1 THR 51 HG23 -0.05 0.04 0.03 -0.04 1.22 1.19 2zhlA1 GLY 52 H -0.18 0.13 0.11 -0.55 8.43 7.94 2zhlA1 GLY 52 HA2 -0.31 0.09 0.29 -0.51 4.01 3.57 2zhlA1 GLY 52 HA3 -0.11 0.05 0.46 -0.51 4.01 3.90 2zhlA1 PHE 53 H 0.06 0.15 0.12 -0.55 8.34 8.12 2zhlA1 PHE 53 HA -0.06 0.21 0.52 -0.75 4.62 4.54 2zhlA1 PHE 53 HB2 -0.04 -0.00 0.04 -0.04 3.15 3.11 2zhlA1 PHE 53 HB3 -0.06 0.07 0.05 -0.04 3.06 3.08 2zhlA1 PHE 53 HD2 -0.08 0.01 -0.06 -0.04 7.28 7.11 2zhlA1 PHE 53 HE2 -0.09 0.02 -0.20 -0.04 7.38 7.07 2zhlA1 PHE 53 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.17 2zhlA1 SER 54 H 0.02 0.07 -0.13 -0.55 8.46 7.86 2zhlA1 SER 54 HA 0.03 0.19 0.32 -0.75 4.49 4.28 2zhlA1 SER 54 HB2 -0.01 0.08 0.03 -0.04 3.95 4.01 2zhlA1 SER 54 HB3 0.01 0.00 0.06 -0.04 3.93 3.97 2zhlA1 GLY 55 H -0.04 0.13 -0.29 -0.55 8.43 7.69 2zhlA1 GLY 55 HA2 -0.05 0.02 0.07 -0.51 4.01 3.53 2zhlA1 GLY 55 HA3 -0.03 0.22 0.48 -0.51 4.01 4.17 2zhlA1 ASN 56 H -0.07 0.04 -0.35 -0.55 8.53 7.61 2zhlA1 ASN 56 HA -0.19 0.24 0.60 -0.75 4.76 4.66 2zhlA1 ASN 56 HB2 -0.07 -0.02 -0.04 -0.04 2.88 2.71 2zhlA1 ASN 56 HB3 -0.10 -0.10 -0.08 -0.04 2.79 2.48 2zhlA1 ASN 56 HD21 -0.04 0.06 -0.09 -0.04 7.03 6.92 2zhlA1 ASN 56 HD22 -0.04 -0.04 -0.08 -0.04 7.74 7.54 2zhlA1 ASP 57 H -0.09 0.07 -0.26 -0.55 8.40 7.58 2zhlA1 ASP 57 HA -0.11 0.39 0.78 -0.75 4.63 4.94 2zhlA1 ASP 57 HB2 -0.05 0.02 0.19 -0.04 2.71 2.83 2zhlA1 ASP 57 HB3 -0.04 0.07 0.08 -0.04 2.70 2.77 2zhlA1 ILE 58 H -0.14 0.40 -0.06 -0.55 8.25 7.90 2zhlA1 ILE 58 HA 0.03 0.09 0.76 -0.75 4.18 4.31 2zhlA1 ILE 58 HB -0.07 -0.09 0.02 -0.04 1.89 1.71 2zhlA1 ILE 58 HG12 -0.01 -0.00 -0.26 -0.04 1.49 1.17 2zhlA1 ILE 58 HG13 -0.13 -0.10 -0.48 -0.04 1.21 0.46 2zhlA1 ILE 58 HG23 0.17 -0.02 -0.37 -0.04 0.93 0.67 2zhlA1 ILE 58 HD13 -0.06 0.02 -0.15 -0.04 0.88 0.65 2zhlA1 ALA 59 H 0.15 0.39 0.31 -0.55 8.40 8.71 2zhlA1 ALA 59 HA 0.22 0.03 0.42 -0.75 4.34 4.25 2zhlA1 ALA 59 HB3 0.30 0.00 0.03 -0.04 1.41 1.71 2zhlA1 PHE 60 H 0.28 0.31 -0.02 -0.55 8.34 8.36 2zhlA1 PHE 60 HA -0.02 0.28 0.81 -0.75 4.62 4.94 2zhlA1 PHE 60 HB2 -0.19 0.05 -0.19 -0.04 3.15 2.77 2zhlA1 PHE 60 HB3 -0.42 -0.09 0.09 -0.04 3.06 2.60 2zhlA1 PHE 60 HD2 -1.21 0.03 -0.02 -0.04 7.28 6.04 2zhlA1 PHE 60 HE2 -0.09 -0.00 -0.09 -0.04 7.38 7.15 2zhlA1 PHE 60 HZ 0.23 -0.01 -0.15 -0.04 7.32 7.34 2zhlA1 HIS 61 H 0.31 0.76 0.24 -0.55 8.41 9.18 2zhlA1 HIS 61 HA -0.09 0.12 0.79 -0.75 4.63 4.70 2zhlA1 HIS 61 HB2 0.37 -0.06 -0.10 -0.04 3.26 3.43 2zhlA1 HIS 61 HB3 0.26 0.02 0.00 -0.04 3.20 3.44 2zhlA1 HIS 61 HD2 -0.32 -0.05 -0.26 -0.04 6.97 6.29 2zhlA1 HIS 61 HE1 -0.08 -0.01 -0.20 -0.04 7.75 7.41 2zhlA1 PHE 62 H -0.36 0.68 0.27 -0.55 8.34 8.38 2zhlA1 PHE 62 HA -0.37 0.20 0.91 -0.75 4.62 4.60 2zhlA1 PHE 62 HB2 -0.96 -0.02 -0.05 -0.04 3.15 2.08 2zhlA1 PHE 62 HB3 -0.36 0.02 0.22 -0.04 3.06 2.89 2zhlA1 PHE 62 HD2 0.02 -0.03 -0.07 -0.04 7.28 7.15 2zhlA1 PHE 62 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.37 2zhlA1 PHE 62 HZ 0.10 0.00 -0.12 -0.04 7.32 7.26 2zhlA1 ASN 63 H -0.79 0.54 0.18 -0.55 8.53 7.92 2zhlA1 ASN 63 HA -0.74 0.37 0.98 -0.75 4.76 4.62 2zhlA1 ASN 63 HB2 -1.23 -0.09 -0.25 -0.04 2.88 1.27 2zhlA1 ASN 63 HB3 -0.51 -0.02 0.16 -0.04 2.79 2.38 2zhlA1 ASN 63 HD21 -0.23 -0.14 -0.18 -0.04 7.03 6.43 2zhlA1 ASN 63 HD22 -0.44 0.62 -0.03 -0.04 7.74 7.85 2zhlA1 PRO 64 HA -0.66 0.13 0.84 -0.51 4.44 4.24 2zhlA1 PRO 64 HB2 -1.00 -0.06 -0.00 -0.04 2.28 1.18 2zhlA1 PRO 64 HB3 -0.61 0.03 0.02 -0.04 2.02 1.42 2zhlA1 PRO 64 HG2 -1.54 0.01 -0.05 -0.04 2.03 0.41 2zhlA1 PRO 64 HG3 -0.84 0.02 -0.03 -0.04 2.03 1.14 2zhlA1 PRO 64 HD2 -1.77 0.16 0.13 -0.04 3.68 2.16 2zhlA1 PRO 64 HD3 -1.19 0.12 -0.17 -0.04 3.65 2.37 2zhlA1 ARG 65 H -0.67 0.83 0.50 -0.55 8.46 8.56 2zhlA1 ARG 65 HA -0.34 0.21 1.07 -0.75 4.34 4.53 2zhlA1 ARG 65 HB2 -1.20 0.01 0.18 -0.04 1.90 0.86 2zhlA1 ARG 65 HB3 -0.42 -0.06 0.01 -0.04 1.80 1.29 2zhlA1 ARG 65 HG2 -0.34 0.00 -0.16 -0.04 1.67 1.14 2zhlA1 ARG 65 HG3 -0.56 0.17 -0.19 -0.04 1.67 1.05 2zhlA1 ARG 65 HD2 -0.60 -0.01 -0.08 -0.04 3.22 2.49 2zhlA1 ARG 65 HD3 -0.22 -0.04 -0.08 -0.04 3.22 2.84 2zhlA1 PHE 66 H 0.06 0.89 0.25 -0.55 8.34 8.99 2zhlA1 PHE 66 HA -0.04 0.08 0.69 -0.75 4.62 4.59 2zhlA1 PHE 66 HB2 -0.03 0.01 0.28 -0.04 3.15 3.36 2zhlA1 PHE 66 HB3 -0.01 -0.02 0.18 -0.04 3.06 3.17 2zhlA1 PHE 66 HD2 -0.01 0.06 -0.13 -0.04 7.28 7.16 2zhlA1 PHE 66 HE2 0.09 0.07 -0.30 -0.04 7.38 7.20 2zhlA1 PHE 66 HZ 0.11 -0.06 -0.35 -0.04 7.32 6.98 2zhlA1 GLU 67 H -0.03 0.51 -0.20 -0.55 8.60 8.33 2zhlA1 GLU 67 HA 0.08 0.12 0.70 -0.75 4.29 4.44 2zhlA1 GLU 67 HB2 0.04 0.03 -0.13 -0.04 2.09 1.98 2zhlA1 GLU 67 HB3 0.09 -0.00 -0.03 -0.04 1.99 2.01 2zhlA1 GLU 67 HG2 0.04 0.03 -0.06 -0.04 2.34 2.31 2zhlA1 GLU 67 HG3 0.02 -0.00 -0.64 -0.04 2.34 1.67 2zhlA1 ASP 68 H 0.08 0.16 0.10 -0.55 8.40 8.20 2zhlA1 ASP 68 HA 0.05 0.03 0.33 -0.75 4.63 4.29 2zhlA1 ASP 68 HB2 0.16 0.11 -0.25 -0.04 2.71 2.69 2zhlA1 ASP 68 HB3 -0.01 0.05 0.15 -0.04 2.70 2.84 2zhlA1 GLY 69 H 0.08 0.01 -0.29 -0.55 8.43 7.69 2zhlA1 GLY 69 HA2 0.06 -0.04 0.28 -0.51 4.01 3.81 2zhlA1 GLY 69 HA3 0.06 0.18 0.61 -0.51 4.01 4.35 2zhlA1 GLY 70 H 0.15 0.48 -0.44 -0.55 8.43 8.08 2zhlA1 GLY 70 HA2 -0.05 0.06 0.56 -0.51 4.01 4.06 2zhlA1 GLY 70 HA3 0.03 0.10 0.70 -0.51 4.01 4.34 2zhlA1 TYR 71 H -0.28 0.55 0.39 -0.55 8.29 8.40 2zhlA1 TYR 71 HA -0.03 0.22 0.47 -0.75 4.56 4.47 2zhlA1 TYR 71 HB2 -0.04 0.00 -0.03 -0.04 3.06 2.96 2zhlA1 TYR 71 HB3 -0.03 0.12 -0.21 -0.04 2.98 2.83 2zhlA1 TYR 71 HD2 -0.07 0.04 -0.26 -0.04 7.15 6.82 2zhlA1 TYR 71 HE2 -0.07 -0.06 -0.18 -0.04 6.85 6.50 2zhlA1 VAL 72 H 0.09 0.65 0.38 -0.55 8.24 8.81 2zhlA1 VAL 72 HA -0.43 0.15 1.00 -0.75 4.13 4.09 2zhlA1 VAL 72 HB 0.11 -0.03 0.17 -0.04 2.12 2.33 2zhlA1 VAL 72 HG13 -0.72 -0.01 -0.30 -0.04 0.97 -0.10 2zhlA1 VAL 72 HG23 -0.14 0.04 -0.03 -0.04 0.95 0.77 2zhlA1 VAL 73 H -0.38 0.67 0.23 -0.55 8.24 8.21 2zhlA1 VAL 73 HA 0.00 0.15 0.84 -0.75 4.13 4.37 2zhlA1 VAL 73 HB -0.23 0.03 0.13 -0.04 2.12 2.01 2zhlA1 VAL 73 HG13 -0.06 -0.02 -0.24 -0.04 0.97 0.62 2zhlA1 VAL 73 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 2zhlA1 CYS 74 H 0.06 0.63 0.37 -0.55 8.50 9.02 2zhlA1 CYS 74 HA 0.00 0.42 1.05 -0.75 4.58 5.29 2zhlA1 CYS 74 HB2 0.24 0.04 0.24 -0.04 2.97 3.45 2zhlA1 CYS 74 HB3 -0.14 -0.02 0.08 -0.04 2.97 2.85 2zhlA1 ASN 75 H 0.11 0.48 0.33 -0.55 8.53 8.91 2zhlA1 ASN 75 HA 0.39 0.18 0.61 -0.75 4.76 5.18 2zhlA1 ASN 75 HB2 0.11 -0.02 -0.49 -0.04 2.88 2.45 2zhlA1 ASN 75 HB3 0.27 -0.04 -0.20 -0.04 2.79 2.77 2zhlA1 ASN 75 HD21 0.24 0.49 -0.15 -0.04 7.03 7.57 2zhlA1 ASN 75 HD22 -0.08 -0.09 -0.14 -0.04 7.74 7.39 2zhlA1 THR 76 H 0.43 0.24 0.16 -0.55 8.28 8.57 2zhlA1 THR 76 HA 0.33 0.24 0.71 -0.75 4.39 4.92 2zhlA1 THR 76 HB 0.28 -0.07 0.08 -0.04 4.32 4.57 2zhlA1 THR 76 HG23 0.16 -0.00 -0.18 -0.04 1.22 1.16 2zhlA1 ARG 77 H -0.02 0.54 0.19 -0.55 8.46 8.62 2zhlA1 ARG 77 HA -0.34 0.34 0.80 -0.75 4.34 4.39 2zhlA1 ARG 77 HB2 -2.03 -0.00 -0.16 -0.04 1.90 -0.33 2zhlA1 ARG 77 HB3 -0.60 -0.25 -0.07 -0.04 1.80 0.84 2zhlA1 ARG 77 HG2 -0.52 0.03 -0.34 -0.04 1.67 0.79 2zhlA1 ARG 77 HG3 -1.08 0.00 -0.56 -0.04 1.67 -0.00 2zhlA1 ARG 77 HD2 -1.56 -0.04 -0.16 -0.04 3.22 1.42 2zhlA1 ARG 77 HD3 -0.56 0.22 -0.06 -0.04 3.22 2.78 2zhlA1 GLN 78 H -0.15 0.76 0.19 -0.55 8.47 8.73 2zhlA1 GLN 78 HA -0.07 0.06 0.92 -0.75 4.36 4.52 2zhlA1 GLN 78 HB2 -0.01 0.06 0.08 -0.04 2.15 2.23 2zhlA1 GLN 78 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 2zhlA1 GLN 78 HG2 0.02 -0.01 -0.13 -0.04 2.40 2.25 2zhlA1 GLN 78 HG3 0.03 -0.04 -0.47 -0.04 2.39 1.87 2zhlA1 GLN 78 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 2zhlA1 GLN 78 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.59 2zhlA1 ASN 79 H -0.07 0.12 0.08 -0.55 8.53 8.11 2zhlA1 ASN 79 HA -0.06 -0.02 0.29 -0.75 4.76 4.21 2zhlA1 ASN 79 HB2 -0.04 0.14 0.08 -0.04 2.88 3.02 2zhlA1 ASN 79 HB3 -0.04 0.00 0.17 -0.04 2.79 2.88 2zhlA1 ASN 79 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2zhlA1 ASN 79 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.70 2zhlA1 GLY 80 H -0.18 0.47 -0.28 -0.55 8.43 7.89 2zhlA1 GLY 80 HA2 -0.22 -0.02 0.25 -0.51 4.01 3.52 2zhlA1 GLY 80 HA3 -0.11 0.08 0.35 -0.51 4.01 3.82 2zhlA1 SER 81 H -0.15 0.49 -0.41 -0.55 8.46 7.84 2zhlA1 SER 81 HA -0.09 0.14 0.98 -0.75 4.49 4.77 2zhlA1 SER 81 HB2 -0.03 0.09 0.09 -0.04 3.95 4.05 2zhlA1 SER 81 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 2zhlA1 TRP 82 H 0.11 0.14 0.15 -0.55 7.97 7.82 2zhlA1 TRP 82 HA 0.01 0.12 0.73 -0.75 4.62 4.73 2zhlA1 TRP 82 HB2 0.00 -0.03 0.12 -0.04 3.23 3.28 2zhlA1 TRP 82 HB3 0.01 0.11 -0.01 -0.04 3.23 3.30 2zhlA1 TRP 82 HD1 -0.03 0.01 0.00 -0.04 7.22 7.17 2zhlA1 TRP 82 HE1 -0.08 0.00 -0.08 -0.04 10.20 10.00 2zhlA1 TRP 82 HE3 -0.01 0.10 -0.31 -0.04 7.59 7.33 2zhlA1 TRP 82 HZ2 -0.28 0.01 -0.13 -0.04 7.44 7.00 2zhlA1 TRP 82 HZ3 -0.12 -0.04 -0.41 -0.04 7.13 6.52 2zhlA1 TRP 82 HH2 -0.72 -0.03 -0.18 -0.04 7.19 6.21 2zhlA1 GLY 83 H 0.35 0.46 0.31 -0.55 8.43 9.00 2zhlA1 GLY 83 HA2 0.14 0.10 0.59 -0.51 4.01 4.34 2zhlA1 GLY 83 HA3 0.18 0.03 0.40 -0.51 4.01 4.12 2zhlA1 PRO 84 HA 0.08 0.03 0.59 -0.51 4.44 4.63 2zhlA1 PRO 84 HB2 0.07 0.09 0.03 -0.04 2.28 2.43 2zhlA1 PRO 84 HB3 0.06 0.00 0.12 -0.04 2.02 2.17 2zhlA1 PRO 84 HG2 0.09 0.04 0.14 -0.04 2.03 2.26 2zhlA1 PRO 84 HG3 0.06 0.03 0.10 -0.04 2.03 2.18 2zhlA1 PRO 84 HD2 0.13 0.07 0.23 -0.04 3.68 4.07 2zhlA1 PRO 84 HD3 0.09 0.12 0.19 -0.04 3.65 4.02 2zhlA1 GLU 85 H 0.06 0.07 0.18 -0.55 8.60 8.37 2zhlA1 GLU 85 HA 0.12 0.15 0.53 -0.75 4.29 4.35 2zhlA1 GLU 85 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2zhlA1 GLU 85 HB3 0.04 -0.01 -0.07 -0.04 1.99 1.91 2zhlA1 GLU 85 HG2 -0.05 0.00 -0.08 -0.04 2.34 2.18 2zhlA1 GLU 85 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 2zhlA1 GLU 86 H 0.18 0.71 0.39 -0.55 8.60 9.33 2zhlA1 GLU 86 HA 0.09 0.12 0.85 -0.75 4.29 4.59 2zhlA1 GLU 86 HB2 0.30 0.01 0.28 -0.04 2.09 2.64 2zhlA1 GLU 86 HB3 0.16 -0.01 0.08 -0.04 1.99 2.17 2zhlA1 GLU 86 HG2 0.10 -0.01 0.07 -0.04 2.34 2.46 2zhlA1 GLU 86 HG3 0.16 0.09 -0.10 -0.04 2.34 2.45 2zhlA1 ARG 87 H 0.04 0.20 0.07 -0.55 8.46 8.22 2zhlA1 ARG 87 HA 0.09 0.33 1.03 -0.75 4.34 5.02 2zhlA1 ARG 87 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.90 2zhlA1 ARG 87 HB3 0.05 0.04 -0.11 -0.04 1.80 1.74 2zhlA1 ARG 87 HG2 0.13 0.01 -0.16 -0.04 1.67 1.61 2zhlA1 ARG 87 HG3 0.03 -0.05 -0.21 -0.04 1.67 1.40 2zhlA1 ARG 87 HD2 -0.12 0.00 -0.05 -0.04 3.22 3.01 2zhlA1 ARG 87 HD3 -0.36 0.03 -0.10 -0.04 3.22 2.75 2zhlA1 LYS 88 H 0.07 0.64 0.35 -0.55 8.42 8.93 2zhlA1 LYS 88 HA 0.01 0.11 0.89 -0.75 4.32 4.58 2zhlA1 LYS 88 HB2 -0.09 0.02 0.09 -0.04 1.87 1.85 2zhlA1 LYS 88 HB3 0.02 0.00 0.28 -0.04 1.79 2.05 2zhlA1 LYS 88 HG2 -0.77 0.04 0.02 -0.04 1.46 0.71 2zhlA1 LYS 88 HG3 0.01 -0.10 -0.04 -0.04 1.46 1.29 2zhlA1 LYS 88 HD2 -0.08 -0.02 0.10 -0.04 1.69 1.65 2zhlA1 LYS 88 HD3 -0.26 -0.02 0.08 -0.04 1.68 1.43 2zhlA1 LYS 88 HE2 -0.43 0.30 0.12 -0.04 2.99 2.94 2zhlA1 LYS 88 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.89 2zhlA1 THR 89 H 0.06 0.19 0.08 -0.55 8.28 8.05 2zhlA1 THR 89 HA 0.13 0.12 0.46 -0.75 4.39 4.35 2zhlA1 THR 89 HB 0.03 0.07 0.19 -0.04 4.32 4.58 2zhlA1 THR 89 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 2zhlA1 HIS 90 H 0.23 0.24 -0.76 -0.55 8.41 7.58 2zhlA1 HIS 90 HA 0.09 0.16 0.71 -0.75 4.63 4.84 2zhlA1 HIS 90 HB2 0.10 0.01 -0.06 -0.04 3.26 3.28 2zhlA1 HIS 90 HB3 0.24 -0.05 -0.03 -0.04 3.20 3.32 2zhlA1 HIS 90 HD2 0.06 -0.06 -0.08 -0.04 6.97 6.84 2zhlA1 HIS 90 HE1 0.13 0.02 -0.05 -0.04 7.75 7.80 2zhlA1 MET 91 H 0.27 0.24 0.01 -0.55 8.47 8.45 2zhlA1 MET 91 HA -0.19 0.13 0.75 -0.75 4.52 4.45 2zhlA1 MET 91 HB2 -0.09 -0.05 -0.18 -0.04 2.15 1.79 2zhlA1 MET 91 HB3 0.04 0.06 0.16 -0.04 2.03 2.24 2zhlA1 MET 91 HG2 -0.17 -0.06 -0.04 -0.04 2.63 2.32 2zhlA1 MET 91 HG3 0.03 0.30 -0.07 -0.04 2.56 2.79 2zhlA1 MET 91 HE3 -0.36 0.04 -0.30 -0.04 2.10 1.44 2zhlA1 PRO 92 HA -0.28 0.14 0.51 -0.51 4.44 4.30 2zhlA1 PRO 92 HB2 -0.82 0.00 -0.00 -0.04 2.28 1.42 2zhlA1 PRO 92 HB3 -0.86 0.04 0.01 -0.04 2.02 1.16 2zhlA1 PRO 92 HG2 -1.47 -0.01 -0.10 -0.04 2.03 0.41 2zhlA1 PRO 92 HG3 -2.38 0.02 -0.05 -0.04 2.03 -0.42 2zhlA1 PRO 92 HD2 -0.45 0.06 0.12 -0.04 3.68 3.37 2zhlA1 PRO 92 HD3 -0.90 0.24 -0.17 -0.04 3.65 2.78 2zhlA1 PHE 93 H -0.07 0.03 -0.30 -0.55 8.34 7.45 2zhlA1 PHE 93 HA 0.02 0.19 0.71 -0.75 4.62 4.79 2zhlA1 PHE 93 HB2 0.12 -0.02 -0.17 -0.04 3.15 3.03 2zhlA1 PHE 93 HB3 0.14 0.00 -0.04 -0.04 3.06 3.12 2zhlA1 PHE 93 HD2 -0.28 0.02 -0.10 -0.04 7.28 6.87 2zhlA1 PHE 93 HE2 -0.32 -0.01 -0.14 -0.04 7.38 6.87 2zhlA1 PHE 93 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 2zhlA1 GLN 94 H 0.31 0.28 0.07 -0.55 8.47 8.57 2zhlA1 GLN 94 HA 0.27 0.13 0.77 -0.75 4.36 4.78 2zhlA1 GLN 94 HB2 0.10 -0.03 -0.04 -0.04 2.15 2.14 2zhlA1 GLN 94 HB3 0.06 0.09 -0.08 -0.04 2.02 2.05 2zhlA1 GLN 94 HG2 0.12 0.10 -0.07 -0.04 2.40 2.51 2zhlA1 GLN 94 HG3 0.08 0.02 -0.38 -0.04 2.39 2.07 2zhlA1 GLN 94 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 2zhlA1 GLN 94 HE22 0.05 0.03 -0.08 -0.04 7.69 7.65 2zhlA1 LYS 95 H -0.16 0.13 0.09 -0.55 8.42 7.93 2zhlA1 LYS 95 HA -0.31 0.05 0.34 -0.75 4.32 3.65 2zhlA1 LYS 95 HB2 -0.20 -0.05 0.15 -0.04 1.87 1.73 2zhlA1 LYS 95 HB3 -0.25 0.13 0.13 -0.04 1.79 1.76 2zhlA1 LYS 95 HG2 -1.07 0.06 0.03 -0.04 1.46 0.44 2zhlA1 LYS 95 HG3 -1.01 -0.10 0.08 -0.04 1.46 0.39 2zhlA1 LYS 95 HD2 -0.31 -0.05 0.07 -0.04 1.69 1.35 2zhlA1 LYS 95 HD3 -0.21 0.00 0.09 -0.04 1.68 1.51 2zhlA1 LYS 95 HE2 -0.26 0.11 -0.01 -0.04 2.99 2.80 2zhlA1 LYS 95 HE3 -0.34 0.00 0.08 -0.04 2.99 2.70 2zhlA1 GLY 96 H -0.10 0.39 -0.25 -0.55 8.43 7.93 2zhlA1 GLY 96 HA2 -0.05 -0.09 0.32 -0.51 4.01 3.68 2zhlA1 GLY 96 HA3 -0.04 0.02 0.48 -0.51 4.01 3.96 2zhlA1 MET 97 H 0.03 0.40 -0.09 -0.55 8.47 8.26 2zhlA1 MET 97 HA 0.02 0.20 0.93 -0.75 4.52 4.91 2zhlA1 MET 97 HB2 0.10 -0.01 0.05 -0.04 2.15 2.24 2zhlA1 MET 97 HB3 0.06 0.06 0.05 -0.04 2.03 2.15 2zhlA1 MET 97 HG2 0.02 0.09 -0.38 -0.04 2.63 2.32 2zhlA1 MET 97 HG3 0.04 -0.05 -0.11 -0.04 2.56 2.40 2zhlA1 MET 97 HE3 0.02 -0.01 0.00 -0.04 2.10 2.08 2zhlA1 PRO 98 HA -0.08 0.15 0.80 -0.51 4.44 4.81 2zhlA1 PRO 98 HB2 -0.08 0.01 0.04 -0.04 2.28 2.20 2zhlA1 PRO 98 HB3 -0.07 -0.00 0.12 -0.04 2.02 2.02 2zhlA1 PRO 98 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 2zhlA1 PRO 98 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2zhlA1 PRO 98 HD2 0.02 0.09 0.26 -0.04 3.68 4.00 2zhlA1 PRO 98 HD3 -0.01 0.16 0.23 -0.04 3.65 4.00 2zhlA1 PHE 99 H -0.51 0.62 0.43 -0.55 8.34 8.32 2zhlA1 PHE 99 HA 0.02 0.16 0.75 -0.75 4.62 4.79 2zhlA1 PHE 99 HB2 0.20 -0.02 -0.03 -0.04 3.15 3.26 2zhlA1 PHE 99 HB3 0.26 0.09 -0.14 -0.04 3.06 3.23 2zhlA1 PHE 99 HD2 0.09 0.03 -0.30 -0.04 7.28 7.06 2zhlA1 PHE 99 HE2 -0.18 0.03 -0.39 -0.04 7.38 6.80 2zhlA1 PHE 99 HZ -0.31 0.02 -0.28 -0.04 7.32 6.72 2zhlA1 ASP 100 H 0.13 0.19 0.20 -0.55 8.40 8.38 2zhlA1 ASP 100 HA -0.04 0.21 0.92 -0.75 4.63 4.97 2zhlA1 ASP 100 HB2 -0.02 0.05 0.01 -0.04 2.71 2.71 2zhlA1 ASP 100 HB3 0.01 -0.15 0.18 -0.04 2.70 2.71 2zhlA1 LEU 101 H 0.14 0.67 0.28 -0.55 8.37 8.92 2zhlA1 LEU 101 HA -0.01 0.27 1.05 -0.75 4.35 4.90 2zhlA1 LEU 101 HB2 0.41 -0.05 -0.07 -0.04 1.64 1.89 2zhlA1 LEU 101 HB3 0.31 0.10 0.23 -0.04 1.64 2.24 2zhlA1 LEU 101 HG -0.32 -0.02 -0.16 -0.04 1.64 1.09 2zhlA1 LEU 101 HD13 -0.40 0.03 -0.05 -0.04 0.93 0.46 2zhlA1 LEU 101 HD23 0.25 -0.01 -0.09 -0.04 0.89 1.00 2zhlA1 CYS 102 H -0.21 0.70 0.37 -0.55 8.50 8.81 2zhlA1 CYS 102 HA 0.04 0.32 1.17 -0.75 4.58 5.35 2zhlA1 CYS 102 HB2 0.00 -0.05 -0.20 -0.04 2.97 2.68 2zhlA1 CYS 102 HB3 -0.04 -0.09 0.03 -0.04 2.97 2.84 2zhlA1 PHE 103 H 0.31 0.74 0.36 -0.55 8.34 9.19 2zhlA1 PHE 103 HA 0.07 0.25 1.10 -0.75 4.62 5.28 2zhlA1 PHE 103 HB2 0.15 -0.04 0.17 -0.04 3.15 3.39 2zhlA1 PHE 103 HB3 0.07 0.01 -0.03 -0.04 3.06 3.07 2zhlA1 PHE 103 HD2 0.18 0.09 -0.08 -0.04 7.28 7.43 2zhlA1 PHE 103 HE2 -0.32 -0.00 -0.12 -0.04 7.38 6.89 2zhlA1 PHE 103 HZ -0.39 0.00 -0.08 -0.04 7.32 6.81 2zhlA1 LEU 104 H 0.13 0.78 0.37 -0.55 8.37 9.10 2zhlA1 LEU 104 HA 0.07 0.30 0.97 -0.75 4.35 4.93 2zhlA1 LEU 104 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 2zhlA1 LEU 104 HB3 0.01 -0.11 0.18 -0.04 1.64 1.68 2zhlA1 LEU 104 HG -0.04 -0.04 -0.38 -0.04 1.64 1.14 2zhlA1 LEU 104 HD13 0.01 0.04 -0.08 -0.04 0.93 0.86 2zhlA1 LEU 104 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 2zhlA1 VAL 105 H -0.02 0.76 0.26 -0.55 8.24 8.69 2zhlA1 VAL 105 HA -0.41 0.08 0.89 -0.75 4.13 3.94 2zhlA1 VAL 105 HB -0.17 0.06 0.29 -0.04 2.12 2.26 2zhlA1 VAL 105 HG13 -0.80 -0.03 -0.22 -0.04 0.97 -0.12 2zhlA1 VAL 105 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 2zhlA1 GLN 106 H -0.35 0.63 0.35 -0.55 8.47 8.55 2zhlA1 GLN 106 HA -0.15 0.11 0.81 -0.75 4.36 4.37 2zhlA1 GLN 106 HB2 -0.19 0.10 0.10 -0.04 2.15 2.12 2zhlA1 GLN 106 HB3 -0.10 -0.12 0.16 -0.04 2.02 1.92 2zhlA1 GLN 106 HG2 -0.10 0.07 -0.31 -0.04 2.40 2.02 2zhlA1 GLN 106 HG3 -0.11 0.03 -0.16 -0.04 2.39 2.10 2zhlA1 GLN 106 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 2zhlA1 GLN 106 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 2zhlA1 SER 107 H -0.04 0.15 0.15 -0.55 8.46 8.18 2zhlA1 SER 107 HA 0.09 0.09 0.36 -0.75 4.49 4.27 2zhlA1 SER 107 HB2 0.06 -0.00 0.08 -0.04 3.95 4.04 2zhlA1 SER 107 HB3 0.11 0.04 0.07 -0.04 3.93 4.12 2zhlA1 SER 108 H -0.01 0.01 -0.10 -0.55 8.46 7.81 2zhlA1 SER 108 HA 0.22 0.24 0.81 -0.75 4.49 5.01 2zhlA1 SER 108 HB2 0.31 0.03 0.06 -0.04 3.95 4.31 2zhlA1 SER 108 HB3 0.14 0.02 0.01 -0.04 3.93 4.05 2zhlA1 ASP 109 H -0.29 0.11 -0.14 -0.55 8.40 7.52 2zhlA1 ASP 109 HA -0.95 0.13 0.86 -0.75 4.63 3.92 2zhlA1 ASP 109 HB2 -0.73 0.07 -0.22 -0.04 2.71 1.79 2zhlA1 ASP 109 HB3 -1.28 0.04 -0.37 -0.04 2.70 1.05 2zhlA1 PHE 110 H -0.27 0.71 0.34 -0.55 8.34 8.57 2zhlA1 PHE 110 HA -0.16 0.24 1.03 -0.75 4.62 4.98 2zhlA1 PHE 110 HB2 -0.40 -0.05 0.14 -0.04 3.15 2.80 2zhlA1 PHE 110 HB3 0.09 0.04 -0.06 -0.04 3.06 3.09 2zhlA1 PHE 110 HD2 -0.16 0.07 -0.07 -0.04 7.28 7.09 2zhlA1 PHE 110 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.21 2zhlA1 PHE 110 HZ 0.13 -0.02 -0.05 -0.04 7.32 7.34 2zhlA1 LYS 111 H 0.02 0.66 0.35 -0.55 8.42 8.89 2zhlA1 LYS 111 HA -0.02 0.20 1.03 -0.75 4.32 4.78 2zhlA1 LYS 111 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.91 2zhlA1 LYS 111 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.70 2zhlA1 LYS 111 HG2 -0.08 0.04 0.02 -0.04 1.46 1.40 2zhlA1 LYS 111 HG3 -0.12 -0.05 -0.22 -0.04 1.46 1.03 2zhlA1 LYS 111 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.52 2zhlA1 LYS 111 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.55 2zhlA1 LYS 111 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 2zhlA1 LYS 111 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.82 2zhlA1 VAL 112 H 0.02 0.57 0.32 -0.55 8.24 8.61 2zhlA1 VAL 112 HA -0.20 0.32 1.14 -0.75 4.13 4.62 2zhlA1 VAL 112 HB 0.10 -0.09 0.17 -0.04 2.12 2.26 2zhlA1 VAL 112 HG13 -0.81 0.01 -0.15 -0.04 0.97 -0.02 2zhlA1 VAL 112 HG23 0.25 0.01 -0.22 -0.04 0.95 0.94 2zhlA1 MET 113 H -0.17 0.71 0.36 -0.55 8.47 8.82 2zhlA1 MET 113 HA -0.01 0.20 0.90 -0.75 4.52 4.85 2zhlA1 MET 113 HB2 -0.05 0.02 0.06 -0.04 2.15 2.14 2zhlA1 MET 113 HB3 -0.03 -0.07 -0.24 -0.04 2.03 1.65 2zhlA1 MET 113 HG2 -0.00 -0.02 -0.37 -0.04 2.63 2.20 2zhlA1 MET 113 HG3 -0.02 -0.04 -0.29 -0.04 2.56 2.17 2zhlA1 MET 113 HE3 -0.00 -0.01 -0.29 -0.04 2.10 1.75 2zhlA1 VAL 114 H -0.04 0.79 0.25 -0.55 8.24 8.68 2zhlA1 VAL 114 HA -0.12 0.25 1.06 -0.75 4.13 4.56 2zhlA1 VAL 114 HB -0.34 0.05 0.12 -0.04 2.12 1.91 2zhlA1 VAL 114 HG13 -0.69 -0.00 -0.14 -0.04 0.97 0.10 2zhlA1 VAL 114 HG23 -0.42 -0.02 -0.16 -0.04 0.95 0.32 2zhlA1 ASN 115 H -0.02 0.73 0.31 -0.55 8.53 9.01 2zhlA1 ASN 115 HA -0.01 -0.02 0.39 -0.75 4.76 4.37 2zhlA1 ASN 115 HB2 -0.06 0.17 -0.09 -0.04 2.88 2.85 2zhlA1 ASN 115 HB3 -0.02 0.01 0.21 -0.04 2.79 2.96 2zhlA1 ASN 115 HD21 0.00 0.05 0.08 -0.04 7.03 7.12 2zhlA1 ASN 115 HD22 -0.08 0.09 0.01 -0.04 7.74 7.72 2zhlA1 GLY 116 H -0.02 0.05 -0.31 -0.55 8.43 7.61 2zhlA1 GLY 116 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 2zhlA1 GLY 116 HA3 -0.00 0.12 0.34 -0.51 4.01 3.96 2zhlA1 ILE 117 H -0.01 0.38 -0.42 -0.55 8.25 7.65 2zhlA1 ILE 117 HA 0.02 0.11 0.87 -0.75 4.18 4.43 2zhlA1 ILE 117 HB 0.02 0.11 0.05 -0.04 1.89 2.03 2zhlA1 ILE 117 HG12 0.02 -0.00 -0.11 -0.04 1.49 1.36 2zhlA1 ILE 117 HG13 0.01 0.09 -0.28 -0.04 1.21 0.98 2zhlA1 ILE 117 HG23 0.06 0.04 -0.09 -0.04 0.93 0.90 2zhlA1 ILE 117 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2zhlA1 LEU 118 H 0.02 0.14 0.10 -0.55 8.37 8.08 2zhlA1 LEU 118 HA 0.03 0.01 0.52 -0.75 4.35 4.17 2zhlA1 LEU 118 HB2 0.01 -0.02 0.07 -0.04 1.64 1.67 2zhlA1 LEU 118 HB3 0.02 0.02 0.08 -0.04 1.64 1.73 2zhlA1 LEU 118 HG 0.01 0.03 -0.27 -0.04 1.64 1.36 2zhlA1 LEU 118 HD13 0.00 0.04 -0.07 -0.04 0.93 0.86 2zhlA1 LEU 118 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2zhlA1 PHE 119 H 0.13 0.75 0.55 -0.55 8.34 9.22 2zhlA1 PHE 119 HA 0.03 0.17 0.87 -0.75 4.62 4.93 2zhlA1 PHE 119 HB2 -0.07 -0.01 0.04 -0.04 3.15 3.07 2zhlA1 PHE 119 HB3 -0.02 0.03 0.10 -0.04 3.06 3.12 2zhlA1 PHE 119 HD2 0.11 0.00 -0.05 -0.04 7.28 7.31 2zhlA1 PHE 119 HE2 -0.17 -0.04 -0.10 -0.04 7.38 7.02 2zhlA1 PHE 119 HZ -0.11 0.21 0.03 -0.04 7.32 7.42 2zhlA1 VAL 120 H 0.07 0.34 0.35 -0.55 8.24 8.44 2zhlA1 VAL 120 HA -0.15 0.13 0.67 -0.75 4.13 4.03 2zhlA1 VAL 120 HB -0.71 0.06 -0.29 -0.04 2.12 1.14 2zhlA1 VAL 120 HG13 0.32 -0.02 -0.18 -0.04 0.97 1.05 2zhlA1 VAL 120 HG23 -0.05 0.06 0.06 -0.04 0.95 0.98 2zhlA1 GLN 121 H -0.03 0.22 0.20 -0.55 8.47 8.31 2zhlA1 GLN 121 HA -0.05 0.29 1.00 -0.75 4.36 4.84 2zhlA1 GLN 121 HB2 -0.34 0.03 0.04 -0.04 2.15 1.84 2zhlA1 GLN 121 HB3 -0.12 -0.04 0.03 -0.04 2.02 1.84 2zhlA1 GLN 121 HG2 -0.04 -0.02 0.05 -0.04 2.40 2.35 2zhlA1 GLN 121 HG3 -0.22 -0.00 -0.22 -0.04 2.39 1.90 2zhlA1 GLN 121 HE21 0.17 0.00 -0.04 -0.04 6.97 7.05 2zhlA1 GLN 121 HE22 0.12 0.01 -0.03 -0.04 7.69 7.76 2zhlA1 TYR 122 H -0.16 0.63 0.25 -0.55 8.29 8.47 2zhlA1 TYR 122 HA -0.10 0.16 0.89 -0.75 4.56 4.77 2zhlA1 TYR 122 HB2 -0.30 0.01 -0.17 -0.04 3.06 2.56 2zhlA1 TYR 122 HB3 -0.78 -0.09 0.11 -0.04 2.98 2.18 2zhlA1 TYR 122 HD2 -0.18 -0.05 -0.07 -0.04 7.15 6.81 2zhlA1 TYR 122 HE2 0.16 0.09 -0.09 -0.04 6.85 6.96 2zhlA1 PHE 123 H -0.13 0.16 0.10 -0.55 8.34 7.92 2zhlA1 PHE 123 HA -0.29 0.07 0.74 -0.75 4.62 4.39 2zhlA1 PHE 123 HB2 -0.20 -0.03 0.13 -0.04 3.15 3.01 2zhlA1 PHE 123 HB3 -0.13 0.15 0.08 -0.04 3.06 3.12 2zhlA1 PHE 123 HD2 -0.10 0.09 0.00 -0.04 7.28 7.23 2zhlA1 PHE 123 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.20 2zhlA1 PHE 123 HZ -0.05 -0.01 -0.06 -0.04 7.32 7.16 2zhlA1 HIS 124 H -0.27 0.43 0.29 -0.55 8.41 8.32 2zhlA1 HIS 124 HA 0.16 -0.01 0.40 -0.75 4.63 4.42 2zhlA1 HIS 124 HB2 0.11 0.02 0.06 -0.04 3.26 3.41 2zhlA1 HIS 124 HB3 0.16 0.10 0.02 -0.04 3.20 3.44 2zhlA1 HIS 124 HD2 0.02 0.16 -0.33 -0.04 6.97 6.78 2zhlA1 HIS 124 HE1 -1.66 -0.03 -0.15 -0.04 7.75 5.87 2zhlA1 ARG 125 H 0.26 0.07 0.25 -0.55 8.46 8.49 2zhlA1 ARG 125 HA 0.09 0.20 0.88 -0.75 4.34 4.76 2zhlA1 ARG 125 HB2 0.19 0.00 0.06 -0.04 1.90 2.11 2zhlA1 ARG 125 HB3 0.11 -0.03 0.10 -0.04 1.80 1.93 2zhlA1 ARG 125 HG2 0.00 0.04 -0.06 -0.04 1.67 1.61 2zhlA1 ARG 125 HG3 -0.03 0.11 -0.05 -0.04 1.67 1.67 2zhlA1 ARG 125 HD2 0.23 -0.05 0.00 -0.04 3.22 3.36 2zhlA1 ARG 125 HD3 0.11 -0.03 0.03 -0.04 3.22 3.28 2zhlA1 VAL 126 H 0.22 0.07 0.18 -0.55 8.24 8.16 2zhlA1 VAL 126 HA 0.07 0.20 0.65 -0.75 4.13 4.30 2zhlA1 VAL 126 HB 0.05 0.03 0.06 -0.04 2.12 2.22 2zhlA1 VAL 126 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 2zhlA1 VAL 126 HG23 0.15 0.00 -0.13 -0.04 0.95 0.93 2zhlA1 PRO 127 HA -0.05 0.06 0.45 -0.51 4.44 4.40 2zhlA1 PRO 127 HB2 -0.26 -0.04 0.10 -0.04 2.28 2.03 2zhlA1 PRO 127 HB3 0.10 0.05 0.09 -0.04 2.02 2.22 2zhlA1 PRO 127 HG2 0.02 0.06 0.08 -0.04 2.03 2.14 2zhlA1 PRO 127 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 2zhlA1 PRO 127 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 2zhlA1 PRO 127 HD3 0.03 0.19 0.19 -0.04 3.65 4.01 2zhlA1 PHE 128 H -0.23 0.19 0.21 -0.55 8.34 7.97 2zhlA1 PHE 128 HA -0.03 0.10 0.42 -0.75 4.62 4.36 2zhlA1 PHE 128 HB2 -0.19 -0.01 0.03 -0.04 3.15 2.95 2zhlA1 PHE 128 HB3 -0.69 0.05 0.08 -0.04 3.06 2.47 2zhlA1 PHE 128 HD2 -0.46 0.04 -0.23 -0.04 7.28 6.59 2zhlA1 PHE 128 HE2 -0.08 0.01 -0.11 -0.04 7.38 7.16 2zhlA1 PHE 128 HZ -0.05 -0.07 -0.08 -0.04 7.32 7.08 2zhlA1 HIS 129 H -0.48 0.04 -0.15 -0.55 8.41 7.27 2zhlA1 HIS 129 HA -0.09 0.38 0.40 -0.75 4.63 4.57 2zhlA1 HIS 129 HB2 -0.15 0.09 0.10 -0.04 3.26 3.25 2zhlA1 HIS 129 HB3 -0.46 -0.04 0.10 -0.04 3.20 2.76 2zhlA1 HIS 129 HD2 -0.09 0.03 -0.16 -0.04 6.97 6.71 2zhlA1 HIS 129 HE1 -0.13 0.00 -0.00 -0.04 7.75 7.58 2zhlA1 ARG 130 H -0.56 0.16 -0.55 -0.55 8.46 6.95 2zhlA1 ARG 130 HA -0.20 0.10 0.47 -0.75 4.34 3.95 2zhlA1 ARG 130 HB2 -0.22 0.19 0.01 -0.04 1.90 1.84 2zhlA1 ARG 130 HB3 -0.14 -0.07 0.07 -0.04 1.80 1.62 2zhlA1 ARG 130 HG2 -0.93 -0.08 -0.05 -0.04 1.67 0.57 2zhlA1 ARG 130 HG3 -0.23 -0.01 0.01 -0.04 1.67 1.41 2zhlA1 ARG 130 HD2 -0.17 0.04 -0.08 -0.04 3.22 2.96 2zhlA1 ARG 130 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 2zhlA1 VAL 131 H 0.01 0.54 -0.31 -0.55 8.24 7.93 2zhlA1 VAL 131 HA 0.05 0.02 0.43 -0.75 4.13 3.87 2zhlA1 VAL 131 HB 0.22 0.14 0.19 -0.04 2.12 2.62 2zhlA1 VAL 131 HG13 0.28 -0.01 -0.14 -0.04 0.97 1.07 2zhlA1 VAL 131 HG23 0.22 -0.02 -0.10 -0.04 0.95 1.00 2zhlA1 ASP 132 H -0.01 0.28 0.44 -0.55 8.40 8.56 2zhlA1 ASP 132 HA 0.04 0.21 1.01 -0.75 4.63 5.14 2zhlA1 ASP 132 HB2 -0.03 -0.03 0.23 -0.04 2.71 2.83 2zhlA1 ASP 132 HB3 -0.01 0.12 -0.08 -0.04 2.70 2.69 2zhlA1 THR 133 H 0.02 0.34 0.26 -0.55 8.28 8.35 2zhlA1 THR 133 HA -0.08 0.21 0.96 -0.75 4.39 4.72 2zhlA1 THR 133 HB -0.22 0.03 -0.09 -0.04 4.32 3.99 2zhlA1 THR 133 HG23 -0.36 0.00 -0.33 -0.04 1.22 0.49 2zhlA1 ILE 134 H 0.01 0.67 0.28 -0.55 8.25 8.66 2zhlA1 ILE 134 HA -0.26 0.36 1.13 -0.75 4.18 4.66 2zhlA1 ILE 134 HB -0.06 -0.04 -0.00 -0.04 1.89 1.75 2zhlA1 ILE 134 HG12 -0.12 -0.02 -0.24 -0.04 1.49 1.07 2zhlA1 ILE 134 HG13 -0.74 0.08 0.03 -0.04 1.21 0.54 2zhlA1 ILE 134 HG23 0.33 0.01 -0.04 -0.04 0.93 1.18 2zhlA1 ILE 134 HD13 -0.21 -0.02 -0.11 -0.04 0.88 0.50 2zhlA1 SER 135 H -0.19 0.61 0.36 -0.55 8.46 8.69 2zhlA1 SER 135 HA -0.04 0.29 0.91 -0.75 4.49 4.89 2zhlA1 SER 135 HB2 -0.04 -0.11 0.02 -0.04 3.95 3.78 2zhlA1 SER 135 HB3 -0.02 0.10 0.09 -0.04 3.93 4.07 2zhlA1 VAL 136 H 0.13 0.60 0.35 -0.55 8.24 8.77 2zhlA1 VAL 136 HA 0.04 0.35 1.01 -0.75 4.13 4.77 2zhlA1 VAL 136 HB 0.12 -0.05 0.06 -0.04 2.12 2.21 2zhlA1 VAL 136 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 2zhlA1 VAL 136 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.75 2zhlA1 ASN 137 H 0.08 0.51 0.32 -0.55 8.53 8.89 2zhlA1 ASN 137 HA 0.06 0.13 0.77 -0.75 4.76 4.97 2zhlA1 ASN 137 HB2 0.05 -0.02 0.13 -0.04 2.88 3.00 2zhlA1 ASN 137 HB3 0.05 0.05 -0.14 -0.04 2.79 2.71 2zhlA1 ASN 137 HD21 0.10 0.00 -0.17 -0.04 7.03 6.92 2zhlA1 ASN 137 HD22 0.06 0.01 -0.24 -0.04 7.74 7.53 2zhlA1 GLY 138 H 0.04 0.17 0.18 -0.55 8.43 8.27 2zhlA1 GLY 138 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 2zhlA1 GLY 138 HA3 0.09 0.13 0.82 -0.51 4.01 4.54 2zhlA1 SER 139 H 0.11 0.65 0.33 -0.55 8.46 9.00 2zhlA1 SER 139 HA -0.01 0.16 0.30 -0.75 4.49 4.20 2zhlA1 SER 139 HB2 0.07 -0.04 -0.05 -0.04 3.95 3.89 2zhlA1 SER 139 HB3 -0.03 -0.08 -0.12 -0.04 3.93 3.67 2zhlA1 VAL 140 H -0.04 0.71 0.10 -0.55 8.24 8.46 2zhlA1 VAL 140 HA -0.15 0.10 0.96 -0.75 4.13 4.28 2zhlA1 VAL 140 HB -0.16 0.06 -0.16 -0.04 2.12 1.82 2zhlA1 VAL 140 HG13 -1.06 -0.02 -0.31 -0.04 0.97 -0.46 2zhlA1 VAL 140 HG23 -0.07 -0.02 -0.37 -0.04 0.95 0.46 2zhlA1 GLN 141 H -0.09 0.62 0.31 -0.55 8.47 8.77 2zhlA1 GLN 141 HA -0.06 0.15 0.75 -0.75 4.36 4.45 2zhlA1 GLN 141 HB2 -0.06 0.00 0.00 -0.04 2.15 2.06 2zhlA1 GLN 141 HB3 -0.08 -0.04 0.08 -0.04 2.02 1.94 2zhlA1 GLN 141 HG2 -0.07 0.04 -0.25 -0.04 2.40 2.08 2zhlA1 GLN 141 HG3 -0.05 0.04 0.05 -0.04 2.39 2.39 2zhlA1 GLN 141 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 2zhlA1 GLN 141 HE22 -0.05 0.02 -0.11 -0.04 7.69 7.51 2zhlA1 LEU 142 H -0.08 0.29 0.10 -0.55 8.37 8.13 2zhlA1 LEU 142 HA -0.18 0.10 0.98 -0.75 4.35 4.50 2zhlA1 LEU 142 HB2 -0.14 0.25 0.00 -0.04 1.64 1.71 2zhlA1 LEU 142 HB3 -0.17 -0.00 -0.11 -0.04 1.64 1.32 2zhlA1 LEU 142 HG -0.07 -0.07 -0.35 -0.04 1.64 1.11 2zhlA1 LEU 142 HD13 -0.15 0.02 -0.19 -0.04 0.93 0.56 2zhlA1 LEU 142 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.58 2zhlA1 SER 143 H -0.24 0.57 0.49 -0.55 8.46 8.74 2zhlA1 SER 143 HA -0.05 0.14 0.95 -0.75 4.49 4.77 2zhlA1 SER 143 HB2 -0.20 0.03 0.01 -0.04 3.95 3.75 2zhlA1 SER 143 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 2zhlA1 TYR 144 H -0.30 0.47 0.38 -0.55 8.29 8.28 2zhlA1 TYR 144 HA -0.07 0.27 0.47 -0.75 4.56 4.48 2zhlA1 TYR 144 HB2 -0.03 0.09 0.08 -0.04 3.06 3.15 2zhlA1 TYR 144 HB3 -0.05 0.08 0.02 -0.04 2.98 2.99 2zhlA1 TYR 144 HD2 -0.06 0.01 -0.34 -0.04 7.15 6.73 2zhlA1 TYR 144 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.66 2zhlA1 ILE 145 H 0.14 0.63 0.32 -0.55 8.25 8.79 2zhlA1 ILE 145 HA -0.04 0.38 0.99 -0.75 4.18 4.75 2zhlA1 ILE 145 HB 0.13 -0.07 0.20 -0.04 1.89 2.11 2zhlA1 ILE 145 HG12 -0.07 0.01 0.10 -0.04 1.49 1.48 2zhlA1 ILE 145 HG13 -0.16 -0.06 -0.30 -0.04 1.21 0.64 2zhlA1 ILE 145 HG23 -0.18 0.01 -0.09 -0.04 0.93 0.63 2zhlA1 ILE 145 HD13 -0.28 -0.01 -0.11 -0.04 0.88 0.43 2zhlA1 SER 146 H -0.02 0.50 0.32 -0.55 8.46 8.71 2zhlA1 SER 146 HA -0.07 0.21 0.96 -0.75 4.49 4.84 2zhlA1 SER 146 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 2zhlA1 SER 146 HB3 0.03 -0.01 -0.07 -0.04 3.93 3.84 2zhlA1 PHE 147 H 0.17 0.35 0.17 -0.55 8.34 8.47 2zhlA1 PHE 147 HA 0.13 0.24 1.04 -0.75 4.62 5.28 2zhlA1 PHE 147 HB2 0.07 0.17 0.09 -0.04 3.15 3.43 2zhlA1 PHE 147 HB3 0.10 -0.00 -0.00 -0.04 3.06 3.11 2zhlA1 PHE 147 HD2 0.11 0.08 -0.14 -0.04 7.28 7.29 2zhlA1 PHE 147 HE2 0.19 -0.01 -0.10 -0.04 7.38 7.42 2zhlA1 PHE 147 HZ 0.44 -0.01 -0.13 -0.04 7.32 7.58 2zhlA1 GLN 148 H 0.18 0.63 0.27 -0.55 8.47 9.01 2zhlA1 GLN 148 HA 0.12 0.25 0.25 -0.75 4.36 4.23 2zhlA1 GLN 148 HB2 0.07 -0.00 0.12 -0.04 2.15 2.30 2zhlA1 GLN 148 HB3 0.08 0.10 0.05 -0.04 2.02 2.21 2zhlA1 GLN 148 HG2 0.09 0.06 0.07 -0.04 2.40 2.58 2zhlA1 GLN 148 HG3 0.07 -0.00 0.06 -0.04 2.39 2.47 2zhlA1 GLN 148 HE21 0.05 -0.02 -0.09 -0.04 6.97 6.87 2zhlA1 GLN 148 HE22 0.06 -0.02 -0.09 -0.04 7.69 7.60