============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 5 1.000 5.957 45.723 101.141 -99.200 -91.000 PHE 8 1.000 1.644 50.372 98.980 -99.200 -91.000 TRP 14 1.040 -10.906 49.818 99.514 -99.200 -91.000 TRP6 14 1.020 -12.841 50.850 100.396 -99.200 -91.000 TRP 62 1.040 1.830 35.978 95.547 -99.200 -91.000 TRP6 62 1.020 0.675 37.306 93.970 -99.200 -91.000 HIS 80 0.900 -2.995 30.615 92.406 -99.200 -91.000 TRP 96 1.040 -7.585 45.289 93.460 -99.200 -91.000 TRP6 96 1.020 -5.261 45.746 93.392 -99.200 -91.000 TYR 105 0.840 -1.235 30.302 87.073 -99.200 -91.000 TRP 108 1.040 5.316 31.709 85.401 -99.200 -91.000 TRP6 108 1.020 4.422 31.365 87.564 -99.200 -91.000 PHE 116 1.000 -3.079 29.279 70.185 -99.200 -91.000 TYR 119 0.840 -0.903 38.676 72.496 -99.200 -91.000 TYR 140 0.840 -12.065 26.581 82.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z9eA1 LYS 6 HA 0.03 -0.08 0.15 -0.75 4.32 3.66 2z9eA1 LYS 7 H -0.01 0.05 0.08 -0.55 8.42 7.98 2z9eA1 LYS 7 HA -0.03 0.05 0.41 -0.75 4.32 4.00 2z9eA1 PRO 8 HA -0.25 -0.09 0.30 -0.51 4.44 3.90 2z9eA1 PRO 8 HB2 -0.44 0.04 -0.06 -0.04 2.28 1.77 2z9eA1 PRO 8 HB3 -0.49 0.00 -0.00 -0.04 2.02 1.49 2z9eA1 PRO 8 HG2 -0.02 0.06 0.02 -0.04 2.03 2.04 2z9eA1 PRO 8 HG3 -0.09 0.01 0.06 -0.04 2.03 1.96 2z9eA1 PRO 8 HD2 -0.03 0.09 -0.19 -0.04 3.68 3.51 2z9eA1 PRO 8 HD3 -0.04 -0.01 0.16 -0.04 3.65 3.72 2z9eA1 ASP 9 H -0.27 0.10 0.22 -0.55 8.40 7.90 2z9eA1 ASP 9 HA -0.12 0.21 0.84 -0.75 4.63 4.81 2z9eA1 ASP 9 HB2 -0.07 0.21 0.13 -0.04 2.71 2.93 2z9eA1 ASP 9 HB3 -0.10 -0.05 0.21 -0.04 2.70 2.72 2z9eA1 PHE 10 H 0.12 0.28 0.14 -0.55 8.34 8.33 2z9eA1 PHE 10 HA 0.09 0.19 0.99 -0.75 4.62 5.14 2z9eA1 PHE 10 HB2 0.12 0.11 0.04 -0.04 3.15 3.37 2z9eA1 PHE 10 HB3 0.21 -0.05 0.13 -0.04 3.06 3.30 2z9eA1 PHE 10 HD2 -0.03 -0.00 -0.04 -0.04 7.28 7.17 2z9eA1 PHE 10 HE2 -0.08 0.03 -0.07 -0.04 7.38 7.23 2z9eA1 PHE 10 HZ -0.04 0.01 -0.06 -0.04 7.32 7.18 2z9eA1 THR 11 H 0.09 0.14 -0.01 -0.55 8.28 7.95 2z9eA1 THR 11 HA 0.09 0.15 0.36 -0.75 4.39 4.23 2z9eA1 THR 11 HB 0.02 -0.05 0.11 -0.04 4.32 4.37 2z9eA1 THR 11 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 2z9eA1 LEU 12 H 0.05 0.14 -0.17 -0.55 8.37 7.84 2z9eA1 LEU 12 HA -0.03 0.08 0.42 -0.75 4.35 4.06 2z9eA1 LEU 12 HB2 -0.00 0.02 0.08 -0.04 1.64 1.69 2z9eA1 LEU 12 HB3 0.04 0.03 0.02 -0.04 1.64 1.69 2z9eA1 LEU 12 HG -0.03 0.04 0.00 -0.04 1.64 1.62 2z9eA1 LEU 12 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2z9eA1 LEU 12 HD23 -0.07 -0.01 0.04 -0.04 0.89 0.81 2z9eA1 PHE 13 H 0.24 0.12 -0.26 -0.55 8.34 7.89 2z9eA1 PHE 13 HA 0.01 0.05 0.43 -0.75 4.62 4.36 2z9eA1 PHE 13 HB2 0.12 0.01 0.10 -0.04 3.15 3.34 2z9eA1 PHE 13 HB3 0.19 0.12 0.15 -0.04 3.06 3.48 2z9eA1 PHE 13 HD2 0.07 0.02 -0.03 -0.04 7.28 7.29 2z9eA1 PHE 13 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2z9eA1 PHE 13 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 2z9eA1 LEU 14 H 0.15 0.66 -0.09 -0.55 8.37 8.54 2z9eA1 LEU 14 HA -0.30 0.01 0.46 -0.75 4.35 3.76 2z9eA1 LEU 14 HB2 0.09 0.15 0.14 -0.04 1.64 1.98 2z9eA1 LEU 14 HB3 -0.04 0.00 -0.03 -0.04 1.64 1.52 2z9eA1 LEU 14 HG 0.14 -0.01 -0.00 -0.04 1.64 1.73 2z9eA1 LEU 14 HD13 0.22 -0.01 -0.04 -0.04 0.93 1.05 2z9eA1 LEU 14 HD23 0.20 0.02 -0.07 -0.04 0.89 0.99 2z9eA1 GLN 15 H -0.10 0.39 -0.27 -0.55 8.47 7.94 2z9eA1 GLN 15 HA -0.17 0.19 0.44 -0.75 4.36 4.06 2z9eA1 GLN 15 HB2 -0.13 0.11 0.19 -0.04 2.15 2.28 2z9eA1 GLN 15 HB3 -0.19 -0.09 0.01 -0.04 2.02 1.71 2z9eA1 GLN 15 HG2 -0.06 -0.05 -0.44 -0.04 2.40 1.81 2z9eA1 GLN 15 HG3 -0.06 0.32 -0.03 -0.04 2.39 2.58 2z9eA1 GLN 15 HE21 -0.08 0.01 -0.01 -0.04 6.97 6.85 2z9eA1 GLN 15 HE22 -0.09 -0.08 0.01 -0.04 7.69 7.49 2z9eA1 THR 16 H -0.21 0.49 -0.09 -0.55 8.28 7.92 2z9eA1 THR 16 HA -0.23 0.03 0.50 -0.75 4.39 3.94 2z9eA1 THR 16 HB -0.14 -0.04 0.07 -0.04 4.32 4.18 2z9eA1 THR 16 HG23 -0.19 0.03 0.04 -0.04 1.22 1.06 2z9eA1 LEU 17 H -0.44 0.71 -0.06 -0.55 8.37 8.03 2z9eA1 LEU 17 HA -0.25 -0.00 0.42 -0.75 4.35 3.77 2z9eA1 LEU 17 HB2 -0.92 0.03 0.09 -0.04 1.64 0.80 2z9eA1 LEU 17 HB3 -0.53 0.04 0.15 -0.04 1.64 1.26 2z9eA1 LEU 17 HG -0.11 -0.03 -0.26 -0.04 1.64 1.20 2z9eA1 LEU 17 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.83 2z9eA1 LEU 17 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 2z9eA1 SER 18 H -0.57 0.71 -0.15 -0.55 8.46 7.90 2z9eA1 SER 18 HA -0.88 -0.01 0.38 -0.75 4.49 3.22 2z9eA1 SER 18 HB2 -2.73 -0.12 0.06 -0.04 3.95 1.11 2z9eA1 SER 18 HB3 -1.93 0.12 0.15 -0.04 3.93 2.23 2z9eA1 TRP 19 H 0.08 0.43 -0.23 -0.55 7.97 7.71 2z9eA1 TRP 19 HA -0.14 -0.03 0.44 -0.75 4.62 4.14 2z9eA1 TRP 19 HB2 -0.15 0.13 0.22 -0.04 3.23 3.38 2z9eA1 TRP 19 HB3 -0.09 -0.02 -0.00 -0.04 3.23 3.08 2z9eA1 TRP 19 HD1 -0.24 0.13 0.11 -0.04 7.22 7.18 2z9eA1 TRP 19 HE1 -0.10 -0.18 0.05 -0.04 10.20 9.94 2z9eA1 TRP 19 HE3 -0.05 0.02 -0.00 -0.04 7.59 7.52 2z9eA1 TRP 19 HZ2 -0.04 -0.03 0.00 -0.04 7.44 7.33 2z9eA1 TRP 19 HZ3 -0.03 0.01 0.00 -0.04 7.13 7.07 2z9eA1 TRP 19 HH2 -0.03 0.01 0.00 -0.04 7.19 7.13 2z9eA1 GLU 20 H 0.04 0.61 -0.06 -0.55 8.60 8.64 2z9eA1 GLU 20 HA 0.07 0.01 0.42 -0.75 4.29 4.04 2z9eA1 GLU 20 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 2z9eA1 GLU 20 HB3 -0.02 0.08 0.18 -0.04 1.99 2.19 2z9eA1 GLU 20 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.29 2z9eA1 GLU 20 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.16 2z9eA1 ILE 21 H 0.02 0.67 -0.06 -0.55 8.25 8.34 2z9eA1 ILE 21 HA 0.07 0.04 0.43 -0.75 4.18 3.96 2z9eA1 ILE 21 HB 0.25 0.10 0.13 -0.04 1.89 2.32 2z9eA1 ILE 21 HG12 0.10 -0.03 0.00 -0.04 1.49 1.53 2z9eA1 ILE 21 HG13 0.07 0.04 0.04 -0.04 1.21 1.32 2z9eA1 ILE 21 HG23 0.19 -0.01 -0.19 -0.04 0.93 0.87 2z9eA1 ILE 21 HD13 0.24 -0.00 -0.07 -0.04 0.88 1.01 2z9eA1 ASP 22 H 0.09 0.63 -0.05 -0.55 8.40 8.52 2z9eA1 ASP 22 HA 0.09 -0.05 0.31 -0.75 4.63 4.23 2z9eA1 ASP 22 HB2 -0.07 0.17 0.18 -0.04 2.71 2.95 2z9eA1 ASP 22 HB3 -0.05 -0.07 -0.01 -0.04 2.70 2.52 2z9eA1 ASP 23 H 0.01 0.48 -0.38 -0.55 8.40 7.96 2z9eA1 ASP 23 HA -0.02 -0.03 0.38 -0.75 4.63 4.20 2z9eA1 ASP 23 HB2 0.03 0.34 0.21 -0.04 2.71 3.25 2z9eA1 ASP 23 HB3 0.03 0.09 0.07 -0.04 2.70 2.85 2z9eA1 GLN 24 H 0.03 0.35 -0.24 -0.55 8.47 8.06 2z9eA1 GLN 24 HA 0.02 0.16 0.91 -0.75 4.36 4.69 2z9eA1 GLN 24 HB2 0.04 0.02 0.12 -0.04 2.15 2.29 2z9eA1 GLN 24 HB3 0.03 -0.07 0.06 -0.04 2.02 2.00 2z9eA1 GLN 24 HG2 0.03 -0.05 -0.10 -0.04 2.40 2.24 2z9eA1 GLN 24 HG3 0.03 0.37 0.09 -0.04 2.39 2.84 2z9eA1 GLN 24 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.89 2z9eA1 GLN 24 HE22 0.03 0.00 -0.02 -0.04 7.69 7.66 2z9eA1 VAL 25 H 0.03 0.45 0.10 -0.55 8.24 8.27 2z9eA1 VAL 25 HA 0.02 0.27 1.18 -0.75 4.13 4.84 2z9eA1 VAL 25 HB 0.02 -0.09 0.12 -0.04 2.12 2.12 2z9eA1 VAL 25 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 2z9eA1 VAL 25 HG23 0.04 0.08 -0.12 -0.04 0.95 0.92 2z9eA1 GLY 26 H 0.02 0.42 0.11 -0.55 8.43 8.43 2z9eA1 GLY 26 HA2 -0.00 0.12 0.44 -0.51 4.01 4.06 2z9eA1 GLY 26 HA3 0.00 0.09 0.58 -0.51 4.01 4.17 2z9eA1 ILE 27 H -0.01 0.18 0.17 -0.55 8.25 8.04 2z9eA1 ILE 27 HA 0.00 0.06 0.36 -0.75 4.18 3.84 2z9eA1 ILE 27 HB -0.01 -0.01 0.17 -0.04 1.89 2.00 2z9eA1 ILE 27 HG12 -0.00 -0.00 0.07 -0.04 1.49 1.52 2z9eA1 ILE 27 HG13 -0.01 -0.02 0.15 -0.04 1.21 1.28 2z9eA1 ILE 27 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.80 2z9eA1 ILE 27 HD13 -0.02 0.02 0.02 -0.04 0.88 0.87 2z9eA1 GLU 28 H -0.01 0.11 -0.08 -0.55 8.60 8.07 2z9eA1 GLU 28 HA -0.03 0.08 0.35 -0.75 4.29 3.94 2z9eA1 GLU 28 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2z9eA1 GLU 28 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2z9eA1 GLU 28 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 2z9eA1 GLU 28 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.26 2z9eA1 VAL 29 H -0.01 0.23 -0.07 -0.55 8.24 7.85 2z9eA1 VAL 29 HA -0.01 0.05 0.47 -0.75 4.13 3.88 2z9eA1 VAL 29 HB 0.01 0.16 0.04 -0.04 2.12 2.28 2z9eA1 VAL 29 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2z9eA1 VAL 29 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 2z9eA1 ARG 30 H -0.01 0.49 -0.33 -0.55 8.46 8.06 2z9eA1 ARG 30 HA -0.02 0.00 0.34 -0.75 4.34 3.92 2z9eA1 ARG 30 HB2 0.07 -0.02 -0.07 -0.04 1.90 1.84 2z9eA1 ARG 30 HB3 -0.01 0.13 0.07 -0.04 1.80 1.94 2z9eA1 ARG 30 HG2 -0.32 0.02 -0.46 -0.04 1.67 0.88 2z9eA1 ARG 30 HG3 -0.00 -0.04 -0.04 -0.04 1.67 1.55 2z9eA1 ARG 30 HD2 0.22 -0.02 -0.04 -0.04 3.22 3.34 2z9eA1 ARG 30 HD3 0.24 -0.05 -0.07 -0.04 3.22 3.30 2z9eA1 ASN 31 H -0.08 0.61 -0.02 -0.55 8.53 8.50 2z9eA1 ASN 31 HA -0.19 0.02 0.56 -0.75 4.76 4.40 2z9eA1 ASN 31 HB2 -0.06 0.09 0.16 -0.04 2.88 3.04 2z9eA1 ASN 31 HB3 -0.08 -0.02 0.07 -0.04 2.79 2.72 2z9eA1 ASN 31 HD21 -0.05 -0.07 -0.00 -0.04 7.03 6.86 2z9eA1 ASN 31 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.63 2z9eA1 GLU 32 H -0.05 0.45 -0.20 -0.55 8.60 8.26 2z9eA1 GLU 32 HA -0.04 0.07 0.50 -0.75 4.29 4.06 2z9eA1 GLU 32 HB2 -0.02 0.08 0.21 -0.04 2.09 2.32 2z9eA1 GLU 32 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.91 2z9eA1 GLU 32 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 2z9eA1 GLU 32 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2z9eA1 LEU 33 H -0.05 0.58 -0.04 -0.55 8.37 8.32 2z9eA1 LEU 33 HA -0.03 0.02 0.41 -0.75 4.35 4.00 2z9eA1 LEU 33 HB2 -0.01 0.00 0.10 -0.04 1.64 1.69 2z9eA1 LEU 33 HB3 -0.04 0.10 0.19 -0.04 1.64 1.84 2z9eA1 LEU 33 HG -0.02 0.01 -0.27 -0.04 1.64 1.32 2z9eA1 LEU 33 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2z9eA1 LEU 33 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 2z9eA1 LEU 34 H -0.15 0.58 -0.14 -0.55 8.37 8.12 2z9eA1 LEU 34 HA -0.14 -0.00 0.38 -0.75 4.35 3.84 2z9eA1 LEU 34 HB2 -0.29 0.22 0.20 -0.04 1.64 1.72 2z9eA1 LEU 34 HB3 -0.25 -0.09 -0.15 -0.04 1.64 1.11 2z9eA1 LEU 34 HG -0.48 -0.04 0.02 -0.04 1.64 1.10 2z9eA1 LEU 34 HD13 -0.32 -0.01 -0.04 -0.04 0.93 0.52 2z9eA1 LEU 34 HD23 -1.27 0.03 -0.02 -0.04 0.89 -0.42 2z9eA1 ARG 35 H -0.10 0.51 -0.24 -0.55 8.46 8.08 2z9eA1 ARG 35 HA -0.10 0.16 0.48 -0.75 4.34 4.13 2z9eA1 ARG 35 HB2 -0.05 0.06 0.15 -0.04 1.90 2.02 2z9eA1 ARG 35 HB3 -0.05 -0.00 0.04 -0.04 1.80 1.74 2z9eA1 ARG 35 HG2 -0.06 0.03 0.13 -0.04 1.67 1.73 2z9eA1 ARG 35 HG3 -0.07 0.24 0.15 -0.04 1.67 1.94 2z9eA1 ARG 35 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2z9eA1 ARG 35 HD3 -0.02 0.05 0.01 -0.04 3.22 3.22 2z9eA1 GLU 36 H -0.06 0.47 -0.24 -0.55 8.60 8.23 2z9eA1 GLU 36 HA -0.05 0.02 0.42 -0.75 4.29 3.92 2z9eA1 GLU 36 HB2 -0.03 0.16 0.19 -0.04 2.09 2.36 2z9eA1 GLU 36 HB3 -0.04 0.09 0.13 -0.04 1.99 2.13 2z9eA1 GLU 36 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 2z9eA1 GLU 36 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.22 2z9eA1 VAL 37 H -0.07 0.47 -0.15 -0.55 8.24 7.94 2z9eA1 VAL 37 HA -0.06 -0.02 0.42 -0.75 4.13 3.72 2z9eA1 VAL 37 HB -0.06 0.10 0.14 -0.04 2.12 2.26 2z9eA1 VAL 37 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2z9eA1 VAL 37 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2z9eA1 GLY 38 H -0.12 0.43 -0.19 -0.55 8.43 8.00 2z9eA1 GLY 38 HA2 -0.25 -0.02 0.43 -0.51 4.01 3.66 2z9eA1 GLY 38 HA3 -0.20 0.05 0.44 -0.51 4.01 3.79 2z9eA1 ARG 39 H -0.13 0.44 -0.17 -0.55 8.46 8.05 2z9eA1 ARG 39 HA -0.19 0.10 0.35 -0.75 4.34 3.84 2z9eA1 ARG 39 HB2 -0.09 0.06 0.11 -0.04 1.90 1.94 2z9eA1 ARG 39 HB3 -0.09 -0.09 -0.02 -0.04 1.80 1.55 2z9eA1 ARG 39 HG2 -0.12 0.02 0.08 -0.04 1.67 1.62 2z9eA1 ARG 39 HG3 -0.11 0.10 0.12 -0.04 1.67 1.74 2z9eA1 ARG 39 HD2 -0.06 -0.06 -0.02 -0.04 3.22 3.04 2z9eA1 ARG 39 HD3 -0.09 -0.11 -0.03 -0.04 3.22 2.95 2z9eA1 GLY 40 H -0.11 0.40 -0.27 -0.55 8.43 7.90 2z9eA1 GLY 40 HA2 -0.07 -0.04 0.29 -0.51 4.01 3.68 2z9eA1 GLY 40 HA3 -0.07 -0.02 0.24 -0.51 4.01 3.64 2z9eA1 GLY 42 HA2 -0.13 -0.02 0.36 -0.51 4.01 3.71 2z9eA1 GLY 42 HA3 -0.28 -0.02 0.27 -0.51 4.01 3.47 2z9eA1 THR 43 H -0.06 0.58 -0.59 -0.55 8.28 7.66 2z9eA1 THR 43 HA 0.02 0.14 0.83 -0.75 4.39 4.63 2z9eA1 THR 43 HB -0.01 -0.12 0.14 -0.04 4.32 4.29 2z9eA1 THR 43 HG23 -0.04 0.10 -0.08 -0.04 1.22 1.16 2z9eA1 ARG 44 H -0.00 0.17 0.14 -0.55 8.46 8.21 2z9eA1 ARG 44 HA 0.00 0.16 0.98 -0.75 4.34 4.73 2z9eA1 ARG 44 HB2 -0.03 0.04 -0.01 -0.04 1.90 1.86 2z9eA1 ARG 44 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.69 2z9eA1 ARG 44 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 2z9eA1 ARG 44 HG3 -0.04 0.25 -0.04 -0.04 1.67 1.80 2z9eA1 ARG 44 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.11 2z9eA1 ARG 44 HD3 -0.03 -0.07 -0.01 -0.04 3.22 3.07 2z9eA1 ILE 45 H 0.09 0.26 -0.10 -0.55 8.25 7.96 2z9eA1 ILE 45 HA 0.04 0.20 0.60 -0.75 4.18 4.26 2z9eA1 ILE 45 HB 0.06 -0.01 0.04 -0.04 1.89 1.95 2z9eA1 ILE 45 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.47 2z9eA1 ILE 45 HG13 0.48 0.05 0.02 -0.04 1.21 1.72 2z9eA1 ILE 45 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 2z9eA1 ILE 45 HD13 0.09 -0.00 -0.07 -0.04 0.88 0.86 2z9eA1 PRO 47 HA -0.23 -0.10 0.20 -0.51 4.44 3.80 2z9eA1 PRO 47 HB2 -0.17 0.14 -0.04 -0.04 2.28 2.17 2z9eA1 PRO 47 HB3 -0.32 -0.14 -0.01 -0.04 2.02 1.51 2z9eA1 PRO 47 HG2 -0.21 0.07 0.04 -0.04 2.03 1.89 2z9eA1 PRO 47 HG3 -0.84 -0.07 0.03 -0.04 2.03 1.11 2z9eA1 PRO 47 HD2 -0.11 0.03 0.09 -0.04 3.68 3.65 2z9eA1 PRO 47 HD3 -0.44 0.07 0.82 -0.04 3.65 4.06 2z9eA1 PRO 48 HA -0.05 0.13 0.50 -0.51 4.44 4.50 2z9eA1 PRO 48 HB2 -0.05 0.02 -0.12 -0.04 2.28 2.09 2z9eA1 PRO 48 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 2z9eA1 PRO 48 HG2 -0.06 -0.02 0.01 -0.04 2.03 1.91 2z9eA1 PRO 48 HG3 -0.07 0.04 0.03 -0.04 2.03 1.99 2z9eA1 PRO 48 HD2 -0.10 0.03 0.10 -0.04 3.68 3.67 2z9eA1 PRO 48 HD3 -0.13 0.11 0.15 -0.04 3.65 3.74 2z9eA1 PRO 49 HA -0.02 0.16 0.50 -0.51 4.44 4.57 2z9eA1 PRO 49 HB2 -0.02 -0.08 0.20 -0.04 2.28 2.35 2z9eA1 PRO 49 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 2z9eA1 PRO 49 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 2z9eA1 PRO 49 HG3 -0.02 0.13 0.08 -0.04 2.03 2.18 2z9eA1 PRO 49 HD2 -0.03 0.03 0.19 -0.04 3.68 3.83 2z9eA1 PRO 49 HD3 -0.03 0.15 0.21 -0.04 3.65 3.93 2z9eA1 CYS 50 H -0.03 0.23 0.18 -0.55 8.50 8.34 2z9eA1 CYS 50 HA -0.03 0.12 0.76 -0.75 4.58 4.68 2z9eA1 CYS 50 HB2 -0.03 0.04 0.01 -0.04 2.97 2.95 2z9eA1 CYS 50 HB3 -0.03 -0.20 -0.05 -0.04 2.97 2.65 2z9eA1 GLN 51 H -0.02 0.04 0.17 -0.55 8.47 8.12 2z9eA1 GLN 51 HA -0.01 0.24 0.50 -0.75 4.36 4.33 2z9eA1 GLN 51 HB2 -0.01 -0.11 -0.08 -0.04 2.15 1.91 2z9eA1 GLN 51 HB3 -0.01 0.03 -0.00 -0.04 2.02 2.00 2z9eA1 GLN 51 HG2 -0.02 -0.04 0.15 -0.04 2.40 2.46 2z9eA1 GLN 51 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 2z9eA1 GLN 51 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.94 2z9eA1 GLN 51 HE22 -0.01 0.01 0.04 -0.04 7.69 7.68 2z9eA1 THR 52 H -0.02 0.05 0.15 -0.55 8.28 7.91 2z9eA1 THR 52 HA -0.01 0.04 0.92 -0.75 4.39 4.59 2z9eA1 THR 52 HB -0.01 0.07 0.19 -0.04 4.32 4.53 2z9eA1 THR 52 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.10 2z9eA1 VAL 53 H -0.01 0.93 0.17 -0.55 8.24 8.78 2z9eA1 VAL 53 HA -0.01 0.12 0.42 -0.75 4.13 3.91 2z9eA1 VAL 53 HB -0.01 0.08 0.12 -0.04 2.12 2.27 2z9eA1 VAL 53 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2z9eA1 VAL 53 HG23 -0.01 -0.09 -0.05 -0.04 0.95 0.76 2z9eA1 ASP 54 H -0.01 0.14 -0.06 -0.55 8.40 7.93 2z9eA1 ASP 54 HA -0.01 0.13 0.36 -0.75 4.63 4.35 2z9eA1 ASP 54 HB2 -0.01 0.06 0.12 -0.04 2.71 2.83 2z9eA1 ASP 54 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.68 2z9eA1 LYS 55 H -0.02 0.02 -0.30 -0.55 8.42 7.57 2z9eA1 LYS 55 HA -0.02 0.11 0.49 -0.75 4.32 4.15 2z9eA1 LYS 55 HB2 -0.02 -0.10 0.15 -0.04 1.87 1.85 2z9eA1 LYS 55 HB3 -0.03 0.09 0.03 -0.04 1.79 1.85 2z9eA1 LYS 55 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 2z9eA1 LYS 55 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.37 2z9eA1 LYS 55 HD2 -0.02 -0.14 0.09 -0.04 1.69 1.58 2z9eA1 LYS 55 HD3 -0.02 0.08 0.05 -0.04 1.68 1.75 2z9eA1 LYS 55 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2z9eA1 LYS 55 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 2z9eA1 LEU 56 H -0.02 0.40 -0.22 -0.55 8.37 7.98 2z9eA1 LEU 56 HA -0.06 0.08 0.41 -0.75 4.35 4.04 2z9eA1 LEU 56 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 2z9eA1 LEU 56 HB3 -0.01 0.04 0.14 -0.04 1.64 1.76 2z9eA1 LEU 56 HG 0.00 -0.03 -0.27 -0.04 1.64 1.30 2z9eA1 LEU 56 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 2z9eA1 LEU 56 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 2z9eA1 GLN 57 H -0.02 0.57 -0.15 -0.55 8.47 8.32 2z9eA1 GLN 57 HA 0.00 0.03 0.38 -0.75 4.36 4.02 2z9eA1 GLN 57 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 2z9eA1 GLN 57 HB3 -0.01 0.12 0.17 -0.04 2.02 2.26 2z9eA1 GLN 57 HG2 -0.01 0.02 -0.13 -0.04 2.40 2.24 2z9eA1 GLN 57 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 2z9eA1 GLN 57 HE21 -0.01 -0.03 0.07 -0.04 6.97 6.96 2z9eA1 GLN 57 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 2z9eA1 ILE 58 H -0.03 0.36 -0.21 -0.55 8.25 7.83 2z9eA1 ILE 58 HA -0.03 0.03 0.44 -0.75 4.18 3.87 2z9eA1 ILE 58 HB -0.03 0.10 0.19 -0.04 1.89 2.11 2z9eA1 ILE 58 HG12 -0.02 -0.02 0.06 -0.04 1.49 1.46 2z9eA1 ILE 58 HG13 -0.02 0.06 0.11 -0.04 1.21 1.32 2z9eA1 ILE 58 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 2z9eA1 ILE 58 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 2z9eA1 GLU 59 H -0.07 0.49 -0.13 -0.55 8.60 8.34 2z9eA1 GLU 59 HA -0.10 0.01 0.46 -0.75 4.29 3.91 2z9eA1 GLU 59 HB2 -0.12 0.09 0.19 -0.04 2.09 2.21 2z9eA1 GLU 59 HB3 -0.17 -0.00 0.05 -0.04 1.99 1.83 2z9eA1 GLU 59 HG2 -0.07 0.09 0.07 -0.04 2.34 2.39 2z9eA1 GLU 59 HG3 -0.08 0.01 -0.01 -0.04 2.34 2.21 2z9eA1 LEU 60 H -0.12 0.65 -0.08 -0.55 8.37 8.27 2z9eA1 LEU 60 HA -0.52 0.06 0.46 -0.75 4.35 3.59 2z9eA1 LEU 60 HB2 -0.00 0.09 0.13 -0.04 1.64 1.82 2z9eA1 LEU 60 HB3 0.13 -0.05 -0.08 -0.04 1.64 1.61 2z9eA1 LEU 60 HG 0.08 0.00 -0.05 -0.04 1.64 1.64 2z9eA1 LEU 60 HD13 -0.43 0.03 -0.06 -0.04 0.93 0.43 2z9eA1 LEU 60 HD23 0.23 -0.02 -0.15 -0.04 0.89 0.91 2z9eA1 ASN 61 H -0.03 0.63 -0.09 -0.55 8.53 8.49 2z9eA1 ASN 61 HA 0.04 0.03 0.52 -0.75 4.76 4.60 2z9eA1 ASN 61 HB2 -0.01 0.11 0.20 -0.04 2.88 3.14 2z9eA1 ASN 61 HB3 0.01 -0.04 0.10 -0.04 2.79 2.81 2z9eA1 ASN 61 HD21 0.00 0.44 0.23 -0.04 7.03 7.67 2z9eA1 ASN 61 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 2z9eA1 ALA 62 H -0.07 0.43 -0.31 -0.55 8.40 7.91 2z9eA1 ALA 62 HA -0.02 0.00 0.44 -0.75 4.34 4.01 2z9eA1 ALA 62 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 2z9eA1 LEU 63 H -0.15 0.40 -0.18 -0.55 8.37 7.89 2z9eA1 LEU 63 HA -0.06 0.03 0.50 -0.75 4.35 4.07 2z9eA1 LEU 63 HB2 -0.46 0.11 0.20 -0.04 1.64 1.45 2z9eA1 LEU 63 HB3 -0.17 0.01 -0.07 -0.04 1.64 1.37 2z9eA1 LEU 63 HG -0.19 -0.01 -0.09 -0.04 1.64 1.30 2z9eA1 LEU 63 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.71 2z9eA1 LEU 63 HD23 -0.86 0.05 -0.19 -0.04 0.89 -0.15 2z9eA1 LEU 64 H 0.03 0.63 -0.05 -0.55 8.37 8.43 2z9eA1 LEU 64 HA 0.21 0.01 0.35 -0.75 4.35 4.17 2z9eA1 LEU 64 HB2 0.13 0.07 0.16 -0.04 1.64 1.96 2z9eA1 LEU 64 HB3 0.18 0.23 -0.06 -0.04 1.64 1.94 2z9eA1 LEU 64 HG 0.41 0.03 -0.38 -0.04 1.64 1.66 2z9eA1 LEU 64 HD13 0.45 -0.01 -0.11 -0.04 0.93 1.21 2z9eA1 LEU 64 HD23 0.31 -0.02 -0.29 -0.04 0.89 0.85 2z9eA1 ALA 65 H 0.05 0.52 -0.30 -0.55 8.40 8.12 2z9eA1 ALA 65 HA 0.09 -0.03 0.44 -0.75 4.34 4.08 2z9eA1 ALA 65 HB3 0.03 0.03 0.12 -0.04 1.41 1.54 2z9eA1 LEU 66 H 0.04 0.38 -0.33 -0.55 8.37 7.91 2z9eA1 LEU 66 HA 0.04 -0.03 0.40 -0.75 4.35 4.00 2z9eA1 LEU 66 HB2 0.01 0.12 0.23 -0.04 1.64 1.96 2z9eA1 LEU 66 HB3 0.02 0.13 0.10 -0.04 1.64 1.85 2z9eA1 LEU 66 HG 0.02 -0.02 -0.01 -0.04 1.64 1.58 2z9eA1 LEU 66 HD13 0.01 -0.02 0.06 -0.04 0.93 0.95 2z9eA1 LEU 66 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2z9eA1 ILE 67 H 0.09 0.30 -0.32 -0.55 8.25 7.77 2z9eA1 ILE 67 HA 0.11 0.21 0.98 -0.75 4.18 4.73 2z9eA1 ILE 67 HB 0.04 -0.05 0.13 -0.04 1.89 1.96 2z9eA1 ILE 67 HG12 -0.01 0.14 0.04 -0.04 1.49 1.61 2z9eA1 ILE 67 HG13 0.04 -0.05 -0.17 -0.04 1.21 0.99 2z9eA1 ILE 67 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.73 2z9eA1 ILE 67 HD13 -0.79 -0.02 -0.06 -0.04 0.88 -0.03 2z9eA1 GLY 68 H 0.16 0.27 -0.20 -0.55 8.43 8.11 2z9eA1 GLY 68 HA2 0.16 -0.03 0.37 -0.51 4.01 4.00 2z9eA1 GLY 68 HA3 0.19 -0.01 0.41 -0.51 4.01 4.09 2z9eA1 TRP 69 H 0.42 0.43 -0.03 -0.55 7.97 8.24 2z9eA1 TRP 69 HA 0.12 0.24 0.93 -0.75 4.62 5.16 2z9eA1 TRP 69 HB2 0.14 -0.01 0.04 -0.04 3.23 3.35 2z9eA1 TRP 69 HB3 0.17 -0.04 0.13 -0.04 3.23 3.45 2z9eA1 TRP 69 HD1 0.08 0.36 -0.38 -0.04 7.22 7.24 2z9eA1 TRP 69 HE1 0.06 -0.04 -0.03 -0.04 10.20 10.16 2z9eA1 TRP 69 HE3 -0.05 -0.01 -0.01 -0.04 7.59 7.48 2z9eA1 TRP 69 HZ2 0.04 -0.05 -0.04 -0.04 7.44 7.35 2z9eA1 TRP 69 HZ3 -0.10 -0.03 -0.05 -0.04 7.13 6.90 2z9eA1 TRP 69 HH2 -0.02 -0.05 -0.03 -0.04 7.19 7.05 2z9eA1 GLY 70 H 0.20 0.00 -0.31 -0.55 8.43 7.78 2z9eA1 GLY 70 HA2 0.08 -0.08 0.28 -0.51 4.01 3.77 2z9eA1 GLY 70 HA3 0.13 0.46 0.98 -0.51 4.01 5.07 2z9eA1 THR 71 H -0.17 0.49 0.30 -0.55 8.28 8.35 2z9eA1 THR 71 HA -0.02 0.20 0.92 -0.75 4.39 4.74 2z9eA1 THR 71 HB -0.02 -0.00 0.08 -0.04 4.32 4.34 2z9eA1 THR 71 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 2z9eA1 VAL 72 H -0.01 0.25 0.20 -0.55 8.24 8.12 2z9eA1 VAL 72 HA -0.07 0.32 1.03 -0.75 4.13 4.66 2z9eA1 VAL 72 HB 0.18 0.06 -0.28 -0.04 2.12 2.04 2z9eA1 VAL 72 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.92 2z9eA1 VAL 72 HG23 -0.11 -0.00 -0.24 -0.04 0.95 0.55 2z9eA1 THR 73 H -0.05 0.52 0.29 -0.55 8.28 8.49 2z9eA1 THR 73 HA -0.02 0.15 0.84 -0.75 4.39 4.61 2z9eA1 THR 73 HB -0.02 0.01 0.00 -0.04 4.32 4.27 2z9eA1 THR 73 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 2z9eA1 LEU 74 H -0.03 0.17 0.13 -0.55 8.37 8.10 2z9eA1 LEU 74 HA -0.07 0.33 0.91 -0.75 4.35 4.77 2z9eA1 LEU 74 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.60 2z9eA1 LEU 74 HB3 -0.03 -0.03 -0.11 -0.04 1.64 1.43 2z9eA1 LEU 74 HG -0.04 0.06 -0.12 -0.04 1.64 1.50 2z9eA1 LEU 74 HD13 -0.04 0.05 -0.42 -0.04 0.93 0.48 2z9eA1 LEU 74 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.72 2z9eA1 GLU 75 H -0.05 0.59 0.21 -0.55 8.60 8.80 2z9eA1 GLU 75 HA -0.01 0.12 0.88 -0.75 4.29 4.53 2z9eA1 GLU 75 HB2 -0.02 0.05 -0.16 -0.04 2.09 1.92 2z9eA1 GLU 75 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 2z9eA1 GLU 75 HG2 0.02 -0.04 -0.39 -0.04 2.34 1.88 2z9eA1 GLU 75 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 2z9eA1 LEU 76 H -0.00 0.18 0.07 -0.55 8.37 8.07 2z9eA1 LEU 76 HA 0.01 0.09 0.59 -0.75 4.35 4.28 2z9eA1 LEU 76 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 2z9eA1 LEU 76 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 2z9eA1 LEU 76 HG 0.01 0.03 -0.05 -0.04 1.64 1.58 2z9eA1 LEU 76 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 2z9eA1 LEU 76 HD23 -0.00 -0.09 -0.16 -0.04 0.89 0.60 2z9eA1 LEU 77 H 0.04 0.49 0.43 -0.55 8.37 8.78 2z9eA1 LEU 77 HA 0.04 0.02 0.43 -0.75 4.35 4.08 2z9eA1 LEU 77 HB2 0.08 0.17 0.16 -0.04 1.64 2.01 2z9eA1 LEU 77 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 2z9eA1 LEU 77 HG 0.10 0.04 -0.00 -0.04 1.64 1.74 2z9eA1 LEU 77 HD13 0.21 0.01 -0.06 -0.04 0.93 1.05 2z9eA1 LEU 77 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 2z9eA1 SER 78 H 0.02 0.16 0.21 -0.55 8.46 8.31 2z9eA1 SER 78 HA 0.01 -0.01 0.50 -0.75 4.49 4.25 2z9eA1 SER 78 HB2 0.01 -0.01 0.24 -0.04 3.95 4.15 2z9eA1 SER 78 HB3 0.01 0.02 0.18 -0.04 3.93 4.10 2z9eA1 GLU 79 H 0.02 0.48 0.85 -0.55 8.60 9.41 2z9eA1 GLU 79 HA 0.02 0.06 0.43 -0.75 4.29 4.04 2z9eA1 ASP 80 H 0.02 0.11 -0.56 -0.55 8.40 7.43 2z9eA1 ASP 80 HA 0.01 0.07 0.36 -0.75 4.63 4.31 2z9eA1 ASP 80 HB2 0.02 -0.07 -0.08 -0.04 2.71 2.54 2z9eA1 ASP 80 HB3 0.02 -0.03 -0.13 -0.04 2.70 2.52 2z9eA1 GLN 81 H 0.03 -0.09 -1.05 -0.55 8.47 6.81 2z9eA1 GLN 81 HA 0.03 -0.03 0.20 -0.75 4.36 3.81 2z9eA1 GLN 81 HB2 0.04 0.11 -0.24 -0.04 2.15 2.01 2z9eA1 GLN 81 HB3 0.06 0.04 0.34 -0.04 2.02 2.42 2z9eA1 GLN 81 HG2 0.03 0.02 0.02 -0.04 2.40 2.43 2z9eA1 GLN 81 HG3 0.06 -0.05 0.04 -0.04 2.39 2.40 2z9eA1 GLN 81 HE21 0.01 0.01 -0.21 -0.04 6.97 6.74 2z9eA1 GLN 81 HE22 0.03 0.38 -0.06 -0.04 7.69 8.00 2z9eA1 SER 82 H 0.05 0.09 0.04 -0.55 8.46 8.09 2z9eA1 SER 82 HA 0.06 0.17 0.86 -0.75 4.49 4.83 2z9eA1 SER 82 HB2 0.16 0.05 0.07 -0.04 3.95 4.19 2z9eA1 SER 82 HB3 0.07 0.12 -0.16 -0.04 3.93 3.93 2z9eA1 LEU 83 H 0.07 0.33 0.15 -0.55 8.37 8.36 2z9eA1 LEU 83 HA 0.02 0.09 0.93 -0.75 4.35 4.63 2z9eA1 LEU 83 HB2 -0.01 -0.01 -0.11 -0.04 1.64 1.48 2z9eA1 LEU 83 HB3 -0.00 0.09 0.06 -0.04 1.64 1.74 2z9eA1 LEU 83 HG -0.05 0.03 -0.38 -0.04 1.64 1.19 2z9eA1 LEU 83 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.65 2z9eA1 LEU 83 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 2z9eA1 ARG 84 H -0.00 0.58 0.30 -0.55 8.46 8.78 2z9eA1 ARG 84 HA -0.41 0.19 0.85 -0.75 4.34 4.21 2z9eA1 ARG 84 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.89 2z9eA1 ARG 84 HB3 -0.05 -0.04 0.16 -0.04 1.80 1.83 2z9eA1 ARG 84 HG2 -0.16 -0.04 -0.34 -0.04 1.67 1.10 2z9eA1 ARG 84 HG3 -0.47 0.09 -0.11 -0.04 1.67 1.14 2z9eA1 ARG 84 HD2 -0.07 0.01 -0.09 -0.04 3.22 3.03 2z9eA1 ARG 84 HD3 -0.16 -0.00 -0.03 -0.04 3.22 2.99 2z9eA1 ILE 85 H -0.34 0.30 0.23 -0.55 8.25 7.89 2z9eA1 ILE 85 HA -0.19 0.21 0.94 -0.75 4.18 4.39 2z9eA1 ILE 85 HB -0.27 0.05 0.13 -0.04 1.89 1.75 2z9eA1 ILE 85 HG12 -0.19 -0.05 -0.21 -0.04 1.49 1.00 2z9eA1 ILE 85 HG13 -0.16 0.05 -0.24 -0.04 1.21 0.82 2z9eA1 ILE 85 HG23 -0.69 -0.00 -0.17 -0.04 0.93 0.02 2z9eA1 ILE 85 HD13 -0.18 0.02 -0.11 -0.04 0.88 0.56 2z9eA1 VAL 86 H -0.11 0.58 0.24 -0.55 8.24 8.39 2z9eA1 VAL 86 HA -0.06 0.23 0.95 -0.75 4.13 4.49 2z9eA1 VAL 86 HB -0.05 -0.07 0.16 -0.04 2.12 2.13 2z9eA1 VAL 86 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.68 2z9eA1 VAL 86 HG23 -0.07 -0.01 -0.18 -0.04 0.95 0.65 2z9eA1 HIS 87 H 0.09 0.77 0.21 -0.55 8.41 8.93 2z9eA1 HIS 87 HA 0.06 0.18 1.01 -0.75 4.63 5.12 2z9eA1 HIS 87 HB2 0.10 -0.06 -0.02 -0.04 3.26 3.24 2z9eA1 HIS 87 HB3 0.09 -0.01 0.20 -0.04 3.20 3.45 2z9eA1 HIS 87 HD2 0.10 -0.16 -0.62 -0.04 6.97 6.25 2z9eA1 HIS 87 HE1 0.34 -0.05 -0.23 -0.04 7.75 7.76 2z9eA1 GLU 88 H -0.18 0.68 0.34 -0.55 8.60 8.90 2z9eA1 GLU 88 HA 0.07 0.11 0.99 -0.75 4.29 4.71 2z9eA1 GLU 88 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.08 2z9eA1 GLU 88 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.88 2z9eA1 GLU 88 HG2 0.02 -0.01 -0.10 -0.04 2.34 2.20 2z9eA1 GLU 88 HG3 -0.00 0.00 -0.32 -0.04 2.34 1.98 2z9eA1 ASN 89 H 0.07 0.06 -0.03 -0.55 8.53 8.08 2z9eA1 ASN 89 HA 0.05 -0.04 0.29 -0.75 4.76 4.31 2z9eA1 ASN 89 HB2 0.05 0.13 0.09 -0.04 2.88 3.11 2z9eA1 ASN 89 HB3 0.04 0.02 0.08 -0.04 2.79 2.89 2z9eA1 ASN 89 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.93 2z9eA1 ASN 89 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 2z9eA1 LEU 90 H 0.12 0.46 0.09 -0.55 8.37 8.49 2z9eA1 LEU 90 HA 0.06 0.20 0.47 -0.75 4.35 4.33 2z9eA1 LEU 90 HB2 0.01 -0.00 0.04 -0.04 1.64 1.65 2z9eA1 LEU 90 HB3 0.00 -0.06 0.10 -0.04 1.64 1.64 2z9eA1 LEU 90 HG -0.17 0.23 -0.17 -0.04 1.64 1.49 2z9eA1 LEU 90 HD13 -0.14 -0.01 -0.11 -0.04 0.93 0.63 2z9eA1 LEU 90 HD23 -0.03 -0.06 -0.08 -0.04 0.89 0.67 2z9eA1 PRO 91 HA -0.15 -0.01 0.45 -0.51 4.44 4.21 2z9eA1 PRO 91 HB2 -0.59 -0.09 -0.01 -0.04 2.28 1.56 2z9eA1 PRO 91 HB3 -0.34 0.00 0.08 -0.04 2.02 1.72 2z9eA1 PRO 91 HG2 -2.00 -0.00 0.07 -0.04 2.03 0.06 2z9eA1 PRO 91 HG3 -0.50 0.20 0.13 -0.04 2.03 1.82 2z9eA1 PRO 91 HD2 -0.85 -0.02 0.19 -0.04 3.68 2.96 2z9eA1 PRO 91 HD3 -0.22 0.42 0.29 -0.04 3.65 4.10 2z9eA1 GLN 92 H -0.07 0.09 0.20 -0.55 8.47 8.14 2z9eA1 GLN 92 HA -0.02 0.30 0.80 -0.75 4.36 4.69 2z9eA1 GLN 92 HB2 -0.01 0.07 0.11 -0.04 2.15 2.28 2z9eA1 GLN 92 HB3 -0.01 -0.09 0.15 -0.04 2.02 2.02 2z9eA1 GLN 92 HG2 0.01 -0.15 0.02 -0.04 2.40 2.24 2z9eA1 GLN 92 HG3 0.02 0.23 0.18 -0.04 2.39 2.78 2z9eA1 GLN 92 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 2z9eA1 GLN 92 HE22 0.02 0.10 -0.00 -0.04 7.69 7.76 2z9eA1 VAL 93 H 0.04 0.24 0.01 -0.55 8.24 7.98 2z9eA1 VAL 93 HA -0.01 0.21 0.95 -0.75 4.13 4.52 2z9eA1 VAL 93 HB -0.01 -0.05 0.10 -0.04 2.12 2.11 2z9eA1 VAL 93 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.73 2z9eA1 VAL 93 HG23 0.08 0.04 -0.26 -0.04 0.95 0.77 2z9eA1 GLY 94 H 0.00 0.16 -0.09 -0.55 8.43 7.96 2z9eA1 GLY 94 HA2 0.02 0.05 0.34 -0.51 4.01 3.90 2z9eA1 GLY 94 HA3 0.03 0.14 0.79 -0.51 4.01 4.45 2z9eA1 SER 95 H 0.20 0.14 0.18 -0.55 8.46 8.43 2z9eA1 SER 95 HA 0.08 0.21 0.63 -0.75 4.49 4.65 2z9eA1 SER 95 HB2 0.09 0.03 0.14 -0.04 3.95 4.17 2z9eA1 SER 95 HB3 0.11 0.01 0.05 -0.04 3.93 4.06 2z9eA1 ALA 96 H 0.10 0.10 -0.16 -0.55 8.40 7.89 2z9eA1 ALA 96 HA -0.09 0.11 0.42 -0.75 4.34 4.03 2z9eA1 ALA 96 HB3 -0.17 0.02 0.04 -0.04 1.41 1.25 2z9eA1 GLY 97 H 0.11 0.09 0.12 -0.55 8.43 8.21 2z9eA1 GLY 97 HA2 0.16 0.02 0.28 -0.51 4.01 3.96 2z9eA1 GLY 97 HA3 0.16 0.09 0.74 -0.51 4.01 4.49 2z9eA1 GLU 98 H 0.02 0.16 -0.08 -0.55 8.60 8.16 2z9eA1 GLU 98 HA 0.01 0.34 1.35 -0.75 4.29 5.24 2z9eA1 GLU 98 HB2 -0.00 -0.00 0.16 -0.04 2.09 2.21 2z9eA1 GLU 98 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 2z9eA1 GLU 98 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2z9eA1 GLU 98 HG3 -0.01 0.05 -0.09 -0.04 2.34 2.26 2z9eA1 PRO 99 HA 0.02 -0.06 0.32 -0.51 4.44 4.20 2z9eA1 PRO 99 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 2z9eA1 PRO 99 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 2z9eA1 PRO 99 HG2 0.02 0.06 0.21 -0.04 2.03 2.27 2z9eA1 PRO 99 HG3 0.01 -0.06 0.13 -0.04 2.03 2.07 2z9eA1 PRO 99 HD2 0.02 -0.11 -1.65 -0.04 3.68 1.89 2z9eA1 PRO 99 HD3 0.01 3.69 4.16 -0.04 3.65 11.46 2z9eA1 SER 100 H 0.02 0.03 0.11 -0.55 8.46 8.07 2z9eA1 SER 100 HA 0.04 0.21 0.29 -0.75 4.49 4.27 2z9eA1 SER 100 HB2 0.03 -0.09 0.12 -0.04 3.95 3.97 2z9eA1 SER 100 HB3 0.04 0.05 0.18 -0.04 3.93 4.16 2z9eA1 GLY 101 H 0.08 0.48 -0.05 -0.55 8.43 8.38 2z9eA1 GLY 101 HA2 0.06 0.16 0.40 -0.51 4.01 4.11 2z9eA1 GLY 101 HA3 0.04 0.15 0.75 -0.51 4.01 4.44 2z9eA1 THR 102 H 0.07 0.40 -0.15 -0.55 8.28 8.05 2z9eA1 THR 102 HA 0.04 0.29 0.99 -0.75 4.39 4.96 2z9eA1 THR 102 HB 0.01 -0.09 0.11 -0.04 4.32 4.30 2z9eA1 THR 102 HG23 0.02 0.04 -0.25 -0.04 1.22 1.00 2z9eA1 TRP 103 H 0.25 0.28 -0.19 -0.55 7.97 7.76 2z9eA1 TRP 103 HA -0.02 -0.06 0.28 -0.75 4.62 4.06 2z9eA1 TRP 103 HB2 -0.01 0.05 -0.24 -0.04 3.23 3.00 2z9eA1 TRP 103 HB3 -0.02 0.03 -0.10 -0.04 3.23 3.11 2z9eA1 TRP 103 HD1 -0.04 -0.12 -0.08 -0.04 7.22 6.93 2z9eA1 TRP 103 HE1 -0.03 -0.00 0.01 -0.04 10.20 10.13 2z9eA1 TRP 103 HE3 -0.00 0.03 -0.22 -0.04 7.59 7.35 2z9eA1 TRP 103 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.35 2z9eA1 TRP 103 HZ3 0.02 0.03 -0.07 -0.04 7.13 7.07 2z9eA1 TRP 103 HH2 0.00 0.01 -0.08 -0.04 7.19 7.08 2z9eA1 LEU 104 H 0.15 0.17 -0.38 -0.55 8.37 7.76 2z9eA1 LEU 104 HA -0.15 0.07 0.54 -0.75 4.35 4.06 2z9eA1 LEU 104 HB2 -0.02 0.10 0.01 -0.04 1.64 1.69 2z9eA1 LEU 104 HB3 -0.11 0.04 -0.02 -0.04 1.64 1.51 2z9eA1 LEU 104 HG 0.07 0.03 -0.00 -0.04 1.64 1.69 2z9eA1 LEU 104 HD13 0.40 -0.02 -0.08 -0.04 0.93 1.18 2z9eA1 LEU 104 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.59 2z9eA1 ALA 105 H -0.05 0.67 -0.29 -0.55 8.40 8.18 2z9eA1 ALA 105 HA -0.04 0.02 0.32 -0.75 4.34 3.88 2z9eA1 ALA 105 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 2z9eA1 PRO 106 HA -0.07 0.04 0.46 -0.51 4.44 4.35 2z9eA1 PRO 106 HB2 -0.20 0.01 -0.02 -0.04 2.28 2.03 2z9eA1 PRO 106 HB3 -0.12 0.07 0.15 -0.04 2.02 2.08 2z9eA1 PRO 106 HG2 -0.24 0.02 0.07 -0.04 2.03 1.84 2z9eA1 PRO 106 HG3 -0.12 0.00 0.06 -0.04 2.03 1.94 2z9eA1 PRO 106 HD2 -0.28 0.32 -0.10 -0.04 3.68 3.57 2z9eA1 PRO 106 HD3 -0.14 0.10 0.05 -0.04 3.65 3.62 2z9eA1 VAL 107 H -0.10 0.45 -0.40 -0.55 8.24 7.64 2z9eA1 VAL 107 HA -0.10 0.22 0.42 -0.75 4.13 3.91 2z9eA1 VAL 107 HB 0.16 0.18 0.12 -0.04 2.12 2.53 2z9eA1 VAL 107 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 2z9eA1 VAL 107 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.93 2z9eA1 LEU 108 H -0.02 0.37 -0.19 -0.55 8.37 7.98 2z9eA1 LEU 108 HA -0.18 0.03 0.42 -0.75 4.35 3.87 2z9eA1 LEU 108 HB2 -0.01 0.25 0.22 -0.04 1.64 2.06 2z9eA1 LEU 108 HB3 0.11 -0.03 -0.05 -0.04 1.64 1.64 2z9eA1 LEU 108 HG 0.09 -0.05 -0.01 -0.04 1.64 1.63 2z9eA1 LEU 108 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 2z9eA1 LEU 108 HD23 -0.44 0.01 -0.02 -0.04 0.89 0.39 2z9eA1 GLU 109 H -0.03 0.24 -0.20 -0.55 8.60 8.07 2z9eA1 GLU 109 HA 0.05 0.02 0.29 -0.75 4.29 3.89 2z9eA1 GLU 109 HB2 -0.03 0.14 0.20 -0.04 2.09 2.35 2z9eA1 GLU 109 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 2z9eA1 GLU 109 HG2 0.02 0.06 -0.04 -0.04 2.34 2.34 2z9eA1 GLU 109 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 2z9eA1 GLY 110 H -0.10 0.37 -0.24 -0.55 8.43 7.91 2z9eA1 GLY 110 HA2 -0.09 0.08 0.46 -0.51 4.01 3.95 2z9eA1 GLY 110 HA3 -0.13 0.19 0.40 -0.51 4.01 3.96 2z9eA1 LEU 111 H -0.29 0.57 -0.03 -0.55 8.37 8.07 2z9eA1 LEU 111 HA -0.64 0.30 0.39 -0.75 4.35 3.65 2z9eA1 LEU 111 HB2 -0.60 0.07 0.16 -0.04 1.64 1.24 2z9eA1 LEU 111 HB3 -0.74 -0.06 0.20 -0.04 1.64 1.00 2z9eA1 LEU 111 HG -2.48 -0.10 -0.15 -0.04 1.64 -1.12 2z9eA1 LEU 111 HD13 -1.20 0.02 0.11 -0.04 0.93 -0.18 2z9eA1 LEU 111 HD23 -0.89 -0.03 -0.05 -0.04 0.89 -0.11 2z9eA1 TYR 112 H -0.29 0.76 -0.01 -0.55 8.29 8.20 2z9eA1 TYR 112 HA 0.07 -0.02 0.35 -0.75 4.56 4.21 2z9eA1 TYR 112 HB2 -0.02 0.16 0.00 -0.04 3.06 3.16 2z9eA1 TYR 112 HB3 0.05 -0.08 -0.07 -0.04 2.98 2.83 2z9eA1 TYR 112 HD2 0.15 0.01 -0.09 -0.04 7.15 7.19 2z9eA1 TYR 112 HE2 0.26 -0.02 -0.11 -0.04 6.85 6.94 2z9eA1 GLY 113 H -0.03 0.41 -0.52 -0.55 8.43 7.75 2z9eA1 GLY 113 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 2z9eA1 GLY 113 HA3 -0.02 0.15 0.25 -0.51 4.01 3.88 2z9eA1 ARG 114 H -0.14 0.61 -0.21 -0.55 8.46 8.17 2z9eA1 ARG 114 HA -0.04 -0.09 0.54 -0.75 4.34 4.00 2z9eA1 ARG 114 HB2 -0.12 -0.09 0.13 -0.04 1.90 1.78 2z9eA1 ARG 114 HB3 -0.25 0.24 0.25 -0.04 1.80 1.99 2z9eA1 ARG 114 HG2 -0.09 0.08 -0.15 -0.04 1.67 1.47 2z9eA1 ARG 114 HG3 0.05 0.04 -0.34 -0.04 1.67 1.38 2z9eA1 ARG 114 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 2z9eA1 ARG 114 HD3 -0.02 -0.15 0.07 -0.04 3.22 3.09 2z9eA1 TRP 115 H 0.03 0.64 0.03 -0.55 7.97 8.12 2z9eA1 TRP 115 HA -0.03 0.15 0.48 -0.75 4.62 4.47 2z9eA1 TRP 115 HB2 0.01 -0.05 0.10 -0.04 3.23 3.25 2z9eA1 TRP 115 HB3 0.01 -0.10 -0.05 -0.04 3.23 3.05 2z9eA1 TRP 115 HD1 -0.06 0.05 0.06 -0.04 7.22 7.23 2z9eA1 TRP 115 HE1 -0.10 0.53 0.20 -0.04 10.20 10.79 2z9eA1 TRP 115 HE3 -0.16 -0.07 -0.11 -0.04 7.59 7.21 2z9eA1 TRP 115 HZ2 -0.15 -0.01 -0.06 -0.04 7.44 7.18 2z9eA1 TRP 115 HZ3 -0.17 -0.05 -0.10 -0.04 7.13 6.76 2z9eA1 TRP 115 HH2 -0.15 -0.04 -0.14 -0.04 7.19 6.82 2z9eA1 VAL 116 H 0.23 0.73 -0.08 -0.55 8.24 8.56 2z9eA1 VAL 116 HA 0.10 0.02 0.50 -0.75 4.13 4.00 2z9eA1 VAL 116 HB 0.09 0.18 0.02 -0.04 2.12 2.37 2z9eA1 VAL 116 HG13 0.02 -0.05 -0.16 -0.04 0.97 0.74 2z9eA1 VAL 116 HG23 0.19 -0.01 -0.03 -0.04 0.95 1.06 2z9eA1 THR 117 H 0.05 0.48 -0.32 -0.55 8.28 7.94 2z9eA1 THR 117 HA -0.03 -0.12 0.32 -0.75 4.39 3.80 2z9eA1 THR 117 HB -0.01 0.43 0.16 -0.04 4.32 4.85 2z9eA1 THR 117 HG23 -0.03 -0.03 -0.21 -0.04 1.22 0.91 2z9eA1 SER 118 H 0.05 0.33 -0.64 -0.55 8.46 7.66 2z9eA1 SER 118 HA 0.01 0.10 0.57 -0.75 4.49 4.42 2z9eA1 SER 118 HB2 0.02 -0.07 0.09 -0.04 3.95 3.95 2z9eA1 SER 118 HB3 0.04 0.08 0.03 -0.04 3.93 4.05 2z9eA1 GLN 119 H 0.01 0.26 -0.37 -0.55 8.47 7.83 2z9eA1 GLN 119 HA -0.01 0.29 1.09 -0.75 4.36 4.97 2z9eA1 GLN 119 HB2 0.00 -0.03 0.15 -0.04 2.15 2.23 2z9eA1 GLN 119 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.98 2z9eA1 GLN 119 HG2 0.01 0.26 -0.03 -0.04 2.40 2.60 2z9eA1 GLN 119 HG3 -0.02 -0.12 0.01 -0.04 2.39 2.23 2z9eA1 GLN 119 HE21 -0.04 0.03 -0.48 -0.04 6.97 6.44 2z9eA1 GLN 119 HE22 -0.03 0.06 -0.17 -0.04 7.69 7.51 2z9eA1 ALA 120 H -0.01 0.12 0.03 -0.55 8.40 7.99 2z9eA1 ALA 120 HA -0.01 0.45 1.13 -0.75 4.34 5.15 2z9eA1 ALA 120 HB3 -0.02 -0.03 -0.17 -0.04 1.41 1.16 2z9eA1 GLY 121 H -0.06 0.10 -0.02 -0.55 8.43 7.90 2z9eA1 GLY 121 HA2 -0.06 0.14 0.27 -0.51 4.01 3.86 2z9eA1 GLY 121 HA3 -0.06 -0.04 0.46 -0.51 4.01 3.86 2z9eA1 ALA 122 H -0.12 0.28 0.17 -0.55 8.40 8.19 2z9eA1 ALA 122 HA -0.52 0.29 0.83 -0.75 4.34 4.18 2z9eA1 ALA 122 HB3 -0.11 0.02 0.01 -0.04 1.41 1.30 2z9eA1 PHE 123 H -0.14 0.32 0.12 -0.55 8.34 8.09 2z9eA1 PHE 123 HA 0.05 0.19 0.95 -0.75 4.62 5.06 2z9eA1 PHE 123 HB2 0.09 0.05 0.21 -0.04 3.15 3.46 2z9eA1 PHE 123 HB3 0.08 -0.04 0.18 -0.04 3.06 3.25 2z9eA1 PHE 123 HD2 0.05 0.06 -0.06 -0.04 7.28 7.28 2z9eA1 PHE 123 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 2z9eA1 PHE 123 HZ 0.02 0.00 -0.21 -0.04 7.32 7.10 2z9eA1 GLY 124 H 0.02 0.10 -0.18 -0.55 8.43 7.83 2z9eA1 GLY 124 HA2 -0.11 0.06 0.35 -0.51 4.01 3.80 2z9eA1 GLY 124 HA3 -0.18 0.15 0.67 -0.51 4.01 4.14 2z9eA1 ASP 125 H -0.28 0.16 0.03 -0.55 8.40 7.76 2z9eA1 ASP 125 HA -0.06 0.13 0.30 -0.75 4.63 4.25 2z9eA1 ASP 125 HB2 -0.10 0.06 0.03 -0.04 2.71 2.65 2z9eA1 ASP 125 HB3 -0.10 0.10 -0.35 -0.04 2.70 2.31 2z9eA1 TYR 126 H -0.06 0.29 -0.72 -0.55 8.29 7.25 2z9eA1 TYR 126 HA 0.01 0.09 0.49 -0.75 4.56 4.40 2z9eA1 TYR 126 HB2 0.05 0.06 0.05 -0.04 3.06 3.18 2z9eA1 TYR 126 HB3 0.02 -0.04 -0.03 -0.04 2.98 2.89 2z9eA1 TYR 126 HD2 0.04 0.12 0.02 -0.04 7.15 7.29 2z9eA1 TYR 126 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 2z9eA1 VAL 127 H 0.16 0.23 -0.02 -0.55 8.24 8.07 2z9eA1 VAL 127 HA 0.08 0.15 0.94 -0.75 4.13 4.55 2z9eA1 VAL 127 HB 0.13 0.01 0.11 -0.04 2.12 2.33 2z9eA1 VAL 127 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.85 2z9eA1 VAL 127 HG23 0.09 -0.02 -0.24 -0.04 0.95 0.74 2z9eA1 VAL 128 H 0.05 0.26 0.00 -0.55 8.24 8.01 2z9eA1 VAL 128 HA 0.06 0.30 0.71 -0.75 4.13 4.45 2z9eA1 VAL 128 HB 0.04 -0.04 0.10 -0.04 2.12 2.18 2z9eA1 VAL 128 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 2z9eA1 VAL 128 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.76 2z9eA1 THR 129 H 0.09 0.44 0.09 -0.55 8.28 8.35 2z9eA1 THR 129 HA 0.05 0.04 0.93 -0.75 4.39 4.65 2z9eA1 THR 129 HB 0.06 0.07 0.11 -0.04 4.32 4.52 2z9eA1 THR 129 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 2z9eA1 ARG 130 H 0.03 0.08 0.22 -0.55 8.46 8.23 2z9eA1 ARG 130 HA 0.03 0.21 0.52 -0.75 4.34 4.34 2z9eA1 ARG 130 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 2z9eA1 ARG 130 HB3 0.02 -0.09 -0.04 -0.04 1.80 1.65 2z9eA1 ARG 130 HG2 0.01 0.17 0.05 -0.04 1.67 1.86 2z9eA1 ARG 130 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 2z9eA1 ARG 130 HD2 0.02 -0.08 -0.06 -0.04 3.22 3.06 2z9eA1 ARG 130 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2z9eA1 ASP 131 H 0.07 0.47 0.14 -0.55 8.40 8.53 2z9eA1 ASP 131 HA 0.06 0.07 0.54 -0.75 4.63 4.55 2z9eA1 VAL 132 H 0.03 0.22 0.11 -0.55 8.24 8.05 2z9eA1 VAL 132 HA 0.03 0.22 0.61 -0.75 4.13 4.24 2z9eA1 VAL 132 HB 0.02 0.10 0.12 -0.04 2.12 2.31 2z9eA1 VAL 132 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 2z9eA1 VAL 132 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.81 2z9eA1 ASP 133 H 0.04 -0.16 -0.12 -0.55 8.40 7.61 2z9eA1 ASP 133 HA 0.02 0.12 0.64 -0.75 4.63 4.65 2z9eA1 ALA 134 H 0.08 -0.39 -0.68 -0.55 8.40 6.85 2z9eA1 ALA 134 HA 0.18 0.00 0.31 -0.75 4.34 4.08 2z9eA1 ALA 134 HB3 0.27 0.06 0.13 -0.04 1.41 1.83 2z9eA1 GLU 135 H 0.24 0.04 0.06 -0.55 8.60 8.39 2z9eA1 GLU 135 HA 0.06 0.04 0.14 -0.75 4.29 3.78 2z9eA1 ASP 136 H 0.03 0.18 0.04 -0.55 8.40 8.11 2z9eA1 ASP 136 HA 0.03 0.22 0.52 -0.75 4.63 4.65 2z9eA1 LEU 137 H 0.03 0.62 -0.69 -0.55 8.37 7.79 2z9eA1 LEU 137 HA 0.02 0.06 0.44 -0.75 4.35 4.12 2z9eA1 ASN 138 H 0.02 0.92 -2.79 -0.55 8.53 6.13 2z9eA1 ASN 138 HA 0.02 0.12 0.16 -0.75 4.76 4.30 2z9eA1 ALA 139 H 0.01 0.11 -0.53 -0.55 8.40 7.44 2z9eA1 ALA 139 HA 0.01 -0.02 0.32 -0.75 4.34 3.91 2z9eA1 ALA 139 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2z9eA1 VAL 140 H 0.01 0.39 -0.32 -0.55 8.24 7.77 2z9eA1 VAL 140 HA 0.02 -0.07 0.22 -0.75 4.13 3.54 2z9eA1 VAL 140 HB 0.02 0.03 -0.00 -0.04 2.12 2.12 2z9eA1 VAL 140 HG13 0.02 0.04 -0.11 -0.04 0.97 0.88 2z9eA1 VAL 140 HG23 0.02 -0.01 -0.55 -0.04 0.95 0.37 2z9eA1 PRO 141 HA 0.02 0.07 0.49 -0.51 4.44 4.51 2z9eA1 PRO 141 HB2 0.02 -0.10 -0.00 -0.04 2.28 2.16 2z9eA1 PRO 141 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 2z9eA1 PRO 141 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 2z9eA1 PRO 141 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2z9eA1 PRO 141 HD2 0.02 0.03 0.09 -0.04 3.68 3.77 2z9eA1 PRO 141 HD3 0.01 0.11 -0.15 -0.04 3.65 3.58 2z9eA1 ARG 142 H 0.02 0.07 0.21 -0.55 8.46 8.21 2z9eA1 ARG 142 HA 0.02 0.16 0.45 -0.75 4.34 4.22 2z9eA1 ARG 142 HB2 0.02 -0.02 0.17 -0.04 1.90 2.03 2z9eA1 ARG 142 HB3 0.02 -0.07 0.09 -0.04 1.80 1.80 2z9eA1 ARG 142 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 2z9eA1 ARG 142 HG3 0.02 0.05 -0.15 -0.04 1.67 1.55 2z9eA1 ARG 142 HD2 0.02 0.03 0.07 -0.04 3.22 3.30 2z9eA1 ARG 142 HD3 0.02 -0.02 0.07 -0.04 3.22 3.25 2z9eA1 GLN 143 H 0.02 -0.03 -0.20 -0.55 8.47 7.72 2z9eA1 GLN 143 HA 0.03 0.28 0.62 -0.75 4.36 4.54 2z9eA1 GLN 143 HB2 0.03 -0.10 0.05 -0.04 2.15 2.09 2z9eA1 GLN 143 HB3 0.03 -0.05 0.21 -0.04 2.02 2.17 2z9eA1 GLN 143 HG2 0.01 -0.11 -0.02 -0.04 2.40 2.24 2z9eA1 GLN 143 HG3 0.00 0.08 -0.01 -0.04 2.39 2.43 2z9eA1 GLN 143 HE21 0.00 0.43 -0.04 -0.04 6.97 7.32 2z9eA1 GLN 143 HE22 -0.02 0.42 -0.25 -0.04 7.69 7.79 2z9eA1 THR 144 H 0.03 0.44 -0.58 -0.55 8.28 7.63 2z9eA1 THR 144 HA 0.08 0.19 0.87 -0.75 4.39 4.78 2z9eA1 THR 144 HB 0.03 0.19 -0.02 -0.04 4.32 4.47 2z9eA1 THR 144 HG23 0.02 -0.02 -0.32 -0.04 1.22 0.87 2z9eA1 ILE 145 H 0.11 0.71 0.27 -0.55 8.25 8.79 2z9eA1 ILE 145 HA 0.03 0.16 0.87 -0.75 4.18 4.49 2z9eA1 ILE 145 HB 0.07 -0.04 0.18 -0.04 1.89 2.05 2z9eA1 ILE 145 HG12 0.06 0.10 -0.22 -0.04 1.49 1.39 2z9eA1 ILE 145 HG13 -0.01 -0.04 -0.04 -0.04 1.21 1.07 2z9eA1 ILE 145 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 2z9eA1 ILE 145 HD13 0.02 0.04 -0.20 -0.04 0.88 0.70 2z9eA1 ILE 146 H 0.01 0.23 0.06 -0.55 8.25 8.00 2z9eA1 ILE 146 HA -0.09 0.34 0.85 -0.75 4.18 4.54 2z9eA1 ILE 146 HB 0.00 0.06 0.08 -0.04 1.89 1.99 2z9eA1 ILE 146 HG12 -0.03 -0.04 -0.15 -0.04 1.49 1.24 2z9eA1 ILE 146 HG13 0.00 -0.00 -0.23 -0.04 1.21 0.94 2z9eA1 ILE 146 HG23 -0.17 -0.02 0.00 -0.04 0.93 0.71 2z9eA1 ILE 146 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 2z9eA1 TYR 148 HA -0.01 0.12 0.22 -0.75 4.56 4.14 2z9eA1 TYR 148 HB2 0.01 0.06 0.06 -0.04 3.06 3.15 2z9eA1 TYR 148 HB3 0.01 -0.01 0.00 -0.04 2.98 2.94 2z9eA1 TYR 148 HD2 0.00 0.06 -0.17 -0.04 7.15 7.00 2z9eA1 TYR 148 HE2 0.00 -0.08 -0.02 -0.04 6.85 6.72 2z9eA1 ARG 150 HA 0.09 0.01 0.46 -0.75 4.34 4.14 2z9eA1 ARG 150 HB2 0.27 -0.05 0.17 -0.04 1.90 2.25 2z9eA1 ARG 150 HB3 0.32 0.05 0.03 -0.04 1.80 2.16 2z9eA1 ARG 150 HG2 0.11 0.03 0.05 -0.04 1.67 1.81 2z9eA1 ARG 150 HG3 0.11 -0.03 0.03 -0.04 1.67 1.74 2z9eA1 ARG 150 HD2 0.14 -0.01 0.03 -0.04 3.22 3.34 2z9eA1 ARG 150 HD3 0.16 0.01 0.02 -0.04 3.22 3.37 2z9eA1 VAL 151 H 0.01 0.59 0.30 -0.55 8.24 8.60 2z9eA1 VAL 151 HA -0.26 0.21 0.97 -0.75 4.13 4.30 2z9eA1 VAL 151 HB -0.02 -0.12 -0.20 -0.04 2.12 1.74 2z9eA1 VAL 151 HG13 -0.06 0.15 -0.06 -0.04 0.97 0.97 2z9eA1 VAL 151 HG23 -0.05 -0.03 -0.17 -0.04 0.95 0.66 2z9eA1 ARG 152 H -0.19 0.48 0.15 -0.55 8.46 8.35 2z9eA1 ARG 152 HA 0.09 0.18 0.72 -0.75 4.34 4.58 2z9eA1 ARG 152 HB2 0.08 -0.19 0.17 -0.04 1.90 1.92 2z9eA1 ARG 152 HB3 0.17 0.05 -0.02 -0.04 1.80 1.96 2z9eA1 ARG 152 HG2 -0.17 0.46 0.11 -0.04 1.67 2.03 2z9eA1 ARG 152 HG3 -0.03 -0.03 -0.09 -0.04 1.67 1.48 2z9eA1 ARG 152 HD2 -0.33 0.08 -0.46 -0.04 3.22 2.47 2z9eA1 ARG 152 HD3 -0.05 -0.07 -0.05 -0.04 3.22 3.01 2z9eA1 SER 153 H 0.04 0.21 0.09 -0.55 8.46 8.26 2z9eA1 SER 153 HA 0.01 0.07 1.19 -0.75 4.49 5.00 2z9eA1 SER 153 HB2 0.03 0.05 -0.00 -0.04 3.95 3.98 2z9eA1 SER 153 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 2z9eA1 SER 154 H -0.00 0.18 0.12 -0.55 8.46 8.20 2z9eA1 SER 154 HA 0.00 0.10 0.33 -0.75 4.49 4.17 2z9eA1 SER 154 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 2z9eA1 SER 154 HB3 -0.00 0.08 0.15 -0.04 3.93 4.13 2z9eA1 ALA 155 H 0.00 0.15 0.14 -0.55 8.40 8.14 2z9eA1 ALA 155 HA -0.01 0.07 0.27 -0.75 4.34 3.93 2z9eA1 ALA 155 HB3 0.00 0.05 0.18 -0.04 1.41 1.60 2z9eA1 THR 156 H -0.01 0.72 0.57 -0.55 8.28 9.02 2z9eA1 THR 156 HA -0.00 0.12 0.57 -0.75 4.39 4.31 2z9eA1 THR 156 HB -0.01 0.15 0.60 -0.04 4.32 5.02 2z9eA1 THR 156 HG23 -0.00 -0.05 -0.08 -0.04 1.22 1.04