============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 1 0.840 -110.907 96.745 192.738 -99.200 -91.000 TYR 6 0.840 -104.993 106.269 207.435 -99.200 -91.000 TYR 7 0.840 -109.224 113.636 206.473 -99.200 -91.000 TYR 27 0.840 -108.893 117.496 192.570 -99.200 -91.000 HIS 30 0.900 -120.452 120.555 196.551 -99.200 -91.000 TYR 36 0.840 -101.614 109.736 205.960 -99.200 -91.000 PHE 42 1.000 -103.202 104.746 194.079 -99.200 -91.000 PHE 46 1.000 -104.627 104.139 189.197 -99.200 -91.000 HIS 52 0.900 -109.663 102.387 182.356 -99.200 -91.000 HIS 53 0.900 -115.622 99.572 188.539 -99.200 -91.000 HIS 83 0.900 -100.790 115.061 194.709 -99.200 -91.000 PHE 86 1.000 -107.355 108.740 195.576 -99.200 -91.000 PHE 87 1.000 -114.213 115.476 190.045 -99.200 -91.000 TYR 97 0.840 -110.829 109.848 178.657 -99.200 -91.000 PHE 102 1.000 -110.206 97.802 170.865 -99.200 -91.000 HIS 119 0.900 -109.411 107.836 172.865 -99.200 -91.000 PHE 134 1.000 -118.167 94.975 178.950 -99.200 -91.000 HIS 149 0.900 -112.878 107.270 162.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh2Z1 TYR 3 HA -0.01 -0.08 0.18 -0.75 4.56 3.89 2wh2Z1 TYR 3 HB2 -0.01 -0.02 -0.09 -0.04 3.06 2.89 2wh2Z1 TYR 3 HB3 -0.02 -0.08 0.12 -0.04 2.98 2.96 2wh2Z1 TYR 3 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 2wh2Z1 TYR 3 HE2 -0.08 0.02 0.01 -0.04 6.85 6.76 2wh2Z1 ARG 4 H 0.13 0.15 0.17 -0.55 8.46 8.36 2wh2Z1 ARG 4 HA 0.02 0.16 1.03 -0.75 4.34 4.80 2wh2Z1 ARG 4 HB2 0.02 -0.05 -0.01 -0.04 1.90 1.82 2wh2Z1 ARG 4 HB3 0.00 0.01 0.07 -0.04 1.80 1.83 2wh2Z1 ARG 4 HG2 0.02 -0.05 -0.31 -0.04 1.67 1.29 2wh2Z1 ARG 4 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.57 2wh2Z1 ARG 4 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2wh2Z1 ARG 4 HD3 -0.01 0.04 -0.08 -0.04 3.22 3.14 2wh2Z1 LEU 5 H -0.02 0.59 0.31 -0.55 8.37 8.70 2wh2Z1 LEU 5 HA 0.03 0.05 0.59 -0.75 4.35 4.27 2wh2Z1 LEU 5 HB2 0.01 0.12 -0.34 -0.04 1.64 1.39 2wh2Z1 LEU 5 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.45 2wh2Z1 LEU 5 HG 0.10 -0.00 -0.21 -0.04 1.64 1.49 2wh2Z1 LEU 5 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.91 2wh2Z1 LEU 5 HD23 0.19 -0.00 -0.13 -0.04 0.89 0.91 2wh2Z1 LYS 6 H 0.06 0.13 0.11 -0.55 8.42 8.16 2wh2Z1 LYS 6 HA -0.02 0.22 0.54 -0.75 4.32 4.31 2wh2Z1 LYS 6 HB2 0.17 -0.11 0.21 -0.04 1.87 2.09 2wh2Z1 LYS 6 HB3 0.27 0.09 0.02 -0.04 1.79 2.13 2wh2Z1 LYS 6 HG2 0.02 0.14 0.07 -0.04 1.46 1.65 2wh2Z1 LYS 6 HG3 0.06 -0.07 0.07 -0.04 1.46 1.48 2wh2Z1 LYS 6 HD2 0.14 0.05 0.01 -0.04 1.69 1.86 2wh2Z1 LYS 6 HD3 0.06 -0.00 0.02 -0.04 1.68 1.72 2wh2Z1 LYS 6 HE2 0.16 -0.05 0.04 -0.04 2.99 3.10 2wh2Z1 LYS 6 HE3 0.12 -0.00 0.02 -0.04 2.99 3.08 2wh2Z1 ALA 7 H -0.10 0.15 0.00 -0.55 8.40 7.91 2wh2Z1 ALA 7 HA 0.04 0.04 0.64 -0.75 4.34 4.31 2wh2Z1 ALA 7 HB3 -0.14 0.00 -0.02 -0.04 1.41 1.21 2wh2Z1 TYR 8 H -0.19 -0.03 0.11 -0.55 8.29 7.64 2wh2Z1 TYR 8 HA -0.18 0.17 0.66 -0.75 4.56 4.46 2wh2Z1 TYR 8 HB2 -2.05 -0.01 -0.16 -0.04 3.06 0.80 2wh2Z1 TYR 8 HB3 -0.56 -0.02 0.06 -0.04 2.98 2.42 2wh2Z1 TYR 8 HD2 -0.13 -0.14 -0.43 -0.04 7.15 6.42 2wh2Z1 TYR 8 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.67 2wh2Z1 TYR 9 H 0.33 0.17 0.12 -0.55 8.29 8.36 2wh2Z1 TYR 9 HA 0.13 0.41 1.24 -0.75 4.56 5.58 2wh2Z1 TYR 9 HB2 0.10 -0.04 0.07 -0.04 3.06 3.14 2wh2Z1 TYR 9 HB3 0.10 0.04 -0.09 -0.04 2.98 2.99 2wh2Z1 TYR 9 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 2wh2Z1 TYR 9 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.70 2wh2Z1 ARG 10 H 0.22 0.59 0.04 -0.55 8.46 8.76 2wh2Z1 ARG 10 HA 0.18 0.07 0.75 -0.75 4.34 4.59 2wh2Z1 ARG 10 HB2 0.23 0.12 -0.22 -0.04 1.90 1.99 2wh2Z1 ARG 10 HB3 0.14 -0.03 0.02 -0.04 1.80 1.88 2wh2Z1 ARG 10 HG2 0.06 -0.30 -0.06 -0.04 1.67 1.32 2wh2Z1 ARG 10 HG3 0.04 0.09 -0.00 -0.04 1.67 1.76 2wh2Z1 ARG 10 HD2 0.06 -0.02 -0.05 -0.04 3.22 3.17 2wh2Z1 ARG 10 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 2wh2Z1 GLU 11 H 0.10 0.14 0.12 -0.55 8.60 8.41 2wh2Z1 GLU 11 HA 0.09 0.16 0.59 -0.75 4.29 4.37 2wh2Z1 GLU 11 HB2 0.05 -0.00 -0.05 -0.04 2.09 2.04 2wh2Z1 GLU 11 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 2wh2Z1 GLU 11 HG2 0.06 0.03 -0.01 -0.04 2.34 2.37 2wh2Z1 GLU 11 HG3 0.10 0.02 -0.08 -0.04 2.34 2.33 2wh2Z1 GLY 12 H 0.04 -0.09 -0.03 -0.55 8.43 7.81 2wh2Z1 GLY 12 HA2 0.02 0.06 0.19 -0.51 4.01 3.77 2wh2Z1 GLY 12 HA3 0.02 0.19 0.69 -0.51 4.01 4.39 2wh2Z1 GLU 13 H 0.01 0.16 0.09 -0.55 8.60 8.30 2wh2Z1 GLU 13 HA -0.01 0.19 1.02 -0.75 4.29 4.74 2wh2Z1 GLU 13 HB2 -0.03 -0.08 0.10 -0.04 2.09 2.04 2wh2Z1 GLU 13 HB3 -0.05 0.09 -0.05 -0.04 1.99 1.93 2wh2Z1 GLU 13 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 2wh2Z1 GLU 13 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2wh2Z1 LYS 14 H -0.02 0.18 0.09 -0.55 8.42 8.12 2wh2Z1 LYS 14 HA -0.03 0.11 0.38 -0.75 4.32 4.03 2wh2Z1 LYS 14 HB2 -0.03 0.06 0.17 -0.04 1.87 2.03 2wh2Z1 LYS 14 HB3 -0.03 -0.22 0.16 -0.04 1.79 1.66 2wh2Z1 LYS 14 HG2 -0.02 0.08 0.10 -0.04 1.46 1.57 2wh2Z1 LYS 14 HG3 -0.02 0.07 0.07 -0.04 1.46 1.53 2wh2Z1 LYS 14 HD2 -0.03 -0.26 0.03 -0.04 1.69 1.39 2wh2Z1 LYS 14 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2wh2Z1 LYS 14 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 2wh2Z1 LYS 14 HE3 -0.02 0.06 0.03 -0.04 2.99 3.02 2wh2Z1 PRO 15 HA -0.04 0.14 0.50 -0.51 4.44 4.54 2wh2Z1 PRO 15 HB2 -0.05 -0.01 0.07 -0.04 2.28 2.25 2wh2Z1 PRO 15 HB3 -0.05 0.11 0.13 -0.04 2.02 2.16 2wh2Z1 PRO 15 HG2 -0.06 0.06 0.06 -0.04 2.03 2.05 2wh2Z1 PRO 15 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 2wh2Z1 PRO 15 HD2 -0.03 0.07 0.17 -0.04 3.68 3.84 2wh2Z1 PRO 15 HD3 -0.03 0.11 -0.05 -0.04 3.65 3.64 2wh2Z1 SER 16 H -0.03 0.06 -0.30 -0.55 8.46 7.64 2wh2Z1 SER 16 HA -0.03 0.12 0.47 -0.75 4.49 4.30 2wh2Z1 SER 16 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 2wh2Z1 SER 16 HB3 -0.03 -0.08 0.08 -0.04 3.93 3.86 2wh2Z1 ALA 17 H -0.03 0.09 -0.10 -0.55 8.40 7.81 2wh2Z1 ALA 17 HA -0.03 0.03 0.35 -0.75 4.34 3.94 2wh2Z1 ALA 17 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 2wh2Z1 LEU 18 H -0.05 0.26 -0.56 -0.55 8.37 7.47 2wh2Z1 LEU 18 HA -0.11 0.00 0.46 -0.75 4.35 3.95 2wh2Z1 LEU 18 HB2 -0.06 -0.04 0.19 -0.04 1.64 1.69 2wh2Z1 LEU 18 HB3 -0.05 0.24 0.17 -0.04 1.64 1.96 2wh2Z1 LEU 18 HG -0.21 -0.05 0.02 -0.04 1.64 1.35 2wh2Z1 LEU 18 HD13 -0.17 0.02 -0.08 -0.04 0.93 0.65 2wh2Z1 LEU 18 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2wh2Z1 ARG 19 H -0.04 0.54 0.13 -0.55 8.46 8.54 2wh2Z1 ARG 19 HA -0.02 0.02 0.22 -0.75 4.34 3.80 2wh2Z1 ARG 19 HB2 -0.02 0.02 0.14 -0.04 1.90 1.99 2wh2Z1 ARG 19 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 2wh2Z1 ARG 19 HG2 -0.03 0.03 0.10 -0.04 1.67 1.73 2wh2Z1 ARG 19 HG3 -0.03 0.21 0.27 -0.04 1.67 2.07 2wh2Z1 ARG 19 HD2 -0.03 -0.07 0.06 -0.04 3.22 3.14 2wh2Z1 ARG 19 HD3 -0.03 -0.00 0.04 -0.04 3.22 3.19 2wh2Z1 ARG 20 H -0.03 0.61 -0.16 -0.55 8.46 8.33 2wh2Z1 ARG 20 HA -0.02 -0.01 0.30 -0.75 4.34 3.85 2wh2Z1 ARG 20 HB2 -0.03 0.12 0.09 -0.04 1.90 2.04 2wh2Z1 ARG 20 HB3 -0.03 0.05 -0.05 -0.04 1.80 1.73 2wh2Z1 ARG 20 HG2 -0.02 0.00 0.06 -0.04 1.67 1.67 2wh2Z1 ARG 20 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 2wh2Z1 ARG 20 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2wh2Z1 ARG 20 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 2wh2Z1 ALA 21 H -0.04 0.39 -0.64 -0.55 8.40 7.57 2wh2Z1 ALA 21 HA -0.02 0.07 0.73 -0.75 4.34 4.36 2wh2Z1 ALA 21 HB3 -0.05 -0.00 0.13 -0.04 1.41 1.44 2wh2Z1 GLY 22 H -0.02 0.33 0.06 -0.55 8.43 8.25 2wh2Z1 GLY 22 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 2wh2Z1 GLY 22 HA3 0.00 0.10 0.95 -0.51 4.01 4.55 2wh2Z1 LYS 23 H -0.03 0.38 0.05 -0.55 8.42 8.27 2wh2Z1 LYS 23 HA 0.06 0.06 0.67 -0.75 4.32 4.36 2wh2Z1 LYS 23 HB2 -0.09 -0.02 0.09 -0.04 1.87 1.81 2wh2Z1 LYS 23 HB3 0.08 0.06 -0.11 -0.04 1.79 1.77 2wh2Z1 LYS 23 HG2 -0.24 -0.06 -0.05 -0.04 1.46 1.07 2wh2Z1 LYS 23 HG3 0.28 0.13 -0.09 -0.04 1.46 1.74 2wh2Z1 LYS 23 HD2 -0.04 -0.02 -0.20 -0.04 1.69 1.39 2wh2Z1 LYS 23 HD3 -0.04 -0.01 -0.11 -0.04 1.68 1.49 2wh2Z1 LYS 23 HE2 0.03 0.04 -0.88 -0.04 2.99 2.15 2wh2Z1 LYS 23 HE3 0.00 0.06 -0.22 -0.04 2.99 2.79 2wh2Z1 LEU 24 H 0.02 0.16 0.11 -0.55 8.37 8.11 2wh2Z1 LEU 24 HA -0.03 0.11 0.54 -0.75 4.35 4.21 2wh2Z1 LEU 24 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.52 2wh2Z1 LEU 24 HB3 -0.07 -0.08 0.03 -0.04 1.64 1.48 2wh2Z1 LEU 24 HG -0.29 -0.00 -0.25 -0.04 1.64 1.06 2wh2Z1 LEU 24 HD13 -0.23 -0.02 -0.30 -0.04 0.93 0.33 2wh2Z1 LEU 24 HD23 -0.65 -0.02 -0.09 -0.04 0.89 0.09 2wh2Z1 PRO 25 HA 0.10 0.06 0.50 -0.51 4.44 4.59 2wh2Z1 PRO 25 HB2 0.15 -0.01 0.07 -0.04 2.28 2.46 2wh2Z1 PRO 25 HB3 0.09 0.00 0.20 -0.04 2.02 2.27 2wh2Z1 PRO 25 HG2 -0.00 -0.05 0.19 -0.04 2.03 2.12 2wh2Z1 PRO 25 HG3 0.02 0.04 0.13 -0.04 2.03 2.18 2wh2Z1 PRO 25 HD2 0.00 0.31 0.33 -0.04 3.68 4.29 2wh2Z1 PRO 25 HD3 -0.01 0.30 0.49 -0.04 3.65 4.39 2wh2Z1 GLY 26 H 0.11 0.32 0.18 -0.55 8.43 8.49 2wh2Z1 GLY 26 HA2 -0.85 0.01 0.29 -0.51 4.01 2.95 2wh2Z1 GLY 26 HA3 -0.34 0.25 0.40 -0.51 4.01 3.82 2wh2Z1 VAL 27 H -0.21 0.13 0.21 -0.55 8.24 7.83 2wh2Z1 VAL 27 HA 0.09 0.15 0.64 -0.75 4.13 4.26 2wh2Z1 VAL 27 HB 0.18 0.18 -0.40 -0.04 2.12 2.05 2wh2Z1 VAL 27 HG13 0.27 -0.02 -0.18 -0.04 0.97 1.00 2wh2Z1 VAL 27 HG23 0.19 0.02 -0.28 -0.04 0.95 0.83 2wh2Z1 MET 28 H 0.11 0.35 0.25 -0.55 8.47 8.63 2wh2Z1 MET 28 HA -0.02 0.75 0.98 -0.75 4.52 5.48 2wh2Z1 MET 28 HB2 0.04 0.05 0.03 -0.04 2.15 2.22 2wh2Z1 MET 28 HB3 0.07 -0.07 0.05 -0.04 2.03 2.05 2wh2Z1 MET 28 HG2 0.07 0.00 0.24 -0.04 2.63 2.90 2wh2Z1 MET 28 HG3 0.07 -0.03 -0.08 -0.04 2.56 2.48 2wh2Z1 MET 28 HE3 -0.15 0.02 -0.10 -0.04 2.10 1.83 2wh2Z1 TYR 29 H -0.27 0.30 0.33 -0.55 8.29 8.09 2wh2Z1 TYR 29 HA 0.11 0.51 0.92 -0.75 4.56 5.34 2wh2Z1 TYR 29 HB2 0.04 -0.01 0.09 -0.04 3.06 3.14 2wh2Z1 TYR 29 HB3 0.05 -0.01 -0.10 -0.04 2.98 2.88 2wh2Z1 TYR 29 HD2 -0.05 -0.03 -0.36 -0.04 7.15 6.67 2wh2Z1 TYR 29 HE2 -0.20 -0.01 -0.11 -0.04 6.85 6.49 2wh2Z1 ASN 30 H 0.27 0.48 0.20 -0.55 8.53 8.93 2wh2Z1 ASN 30 HA 0.56 0.05 0.37 -0.75 4.76 4.98 2wh2Z1 ASN 30 HB2 0.19 -0.02 0.23 -0.04 2.88 3.25 2wh2Z1 ASN 30 HB3 0.29 0.29 0.33 -0.04 2.79 3.66 2wh2Z1 ASN 30 HD21 0.22 -0.05 -0.08 -0.04 7.03 7.08 2wh2Z1 ASN 30 HD22 0.05 0.12 -0.06 -0.04 7.74 7.80 2wh2Z1 ARG 31 H 0.06 0.16 0.13 -0.55 8.46 8.25 2wh2Z1 ARG 31 HA -0.06 0.05 0.31 -0.75 4.34 3.89 2wh2Z1 ARG 31 HB2 -0.11 0.01 0.15 -0.04 1.90 1.90 2wh2Z1 ARG 31 HB3 -0.50 -0.04 0.09 -0.04 1.80 1.30 2wh2Z1 ARG 31 HG2 -0.50 0.04 -0.24 -0.04 1.67 0.93 2wh2Z1 ARG 31 HG3 -0.11 0.01 0.08 -0.04 1.67 1.61 2wh2Z1 ARG 31 HD2 -0.13 -0.02 -0.01 -0.04 3.22 3.01 2wh2Z1 ARG 31 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 2wh2Z1 HIS 32 H -0.12 -0.09 -0.74 -0.55 8.41 6.91 2wh2Z1 HIS 32 HA 0.05 0.22 1.00 -0.75 4.63 5.15 2wh2Z1 HIS 32 HB2 0.05 -0.15 0.13 -0.04 3.26 3.25 2wh2Z1 HIS 32 HB3 0.04 0.02 0.02 -0.04 3.20 3.23 2wh2Z1 HIS 32 HD2 0.02 0.03 -0.05 -0.04 6.97 6.93 2wh2Z1 HIS 32 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 2wh2Z1 LEU 33 H 0.20 0.02 0.04 -0.55 8.37 8.09 2wh2Z1 LEU 33 HA 0.12 0.12 0.55 -0.75 4.35 4.38 2wh2Z1 LEU 33 HB2 0.11 -0.02 0.05 -0.04 1.64 1.74 2wh2Z1 LEU 33 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.69 2wh2Z1 LEU 33 HG 0.12 0.02 -0.18 -0.04 1.64 1.56 2wh2Z1 LEU 33 HD13 0.10 -0.01 -0.00 -0.04 0.93 0.99 2wh2Z1 LEU 33 HD23 0.11 -0.00 -0.06 -0.04 0.89 0.90 2wh2Z1 ASN 34 H 0.12 0.16 0.09 -0.55 8.53 8.35 2wh2Z1 ASN 34 HA 0.19 0.21 0.89 -0.75 4.76 5.31 2wh2Z1 ASN 34 HB2 0.10 0.07 -0.08 -0.04 2.88 2.94 2wh2Z1 ASN 34 HB3 0.08 -0.02 0.18 -0.04 2.79 3.00 2wh2Z1 ASN 34 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 2wh2Z1 ASN 34 HD22 0.06 -0.02 0.07 -0.04 7.74 7.81 2wh2Z1 ARG 35 H 0.14 0.69 0.25 -0.55 8.46 8.99 2wh2Z1 ARG 35 HA 0.12 0.21 1.11 -0.75 4.34 5.03 2wh2Z1 ARG 35 HB2 0.14 -0.04 -0.01 -0.04 1.90 1.94 2wh2Z1 ARG 35 HB3 0.15 0.08 -0.08 -0.04 1.80 1.91 2wh2Z1 ARG 35 HG2 0.15 -0.05 -0.24 -0.04 1.67 1.49 2wh2Z1 ARG 35 HG3 0.27 -0.03 -0.03 -0.04 1.67 1.85 2wh2Z1 ARG 35 HD2 0.22 0.00 0.15 -0.04 3.22 3.56 2wh2Z1 ARG 35 HD3 0.13 0.12 0.33 -0.04 3.22 3.76 2wh2Z1 LYS 36 H 0.13 0.18 0.24 -0.55 8.42 8.41 2wh2Z1 LYS 36 HA 0.11 0.14 0.64 -0.75 4.32 4.46 2wh2Z1 LYS 36 HB2 0.13 0.18 0.33 -0.04 1.87 2.47 2wh2Z1 LYS 36 HB3 0.11 -0.03 0.12 -0.04 1.79 1.95 2wh2Z1 LYS 36 HG2 0.09 0.01 0.06 -0.04 1.46 1.58 2wh2Z1 LYS 36 HG3 0.09 -0.03 0.12 -0.04 1.46 1.59 2wh2Z1 LYS 36 HD2 0.08 0.23 -0.02 -0.04 1.69 1.94 2wh2Z1 LYS 36 HD3 0.07 -0.13 -0.11 -0.04 1.68 1.47 2wh2Z1 LYS 36 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2wh2Z1 LYS 36 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 2wh2Z1 VAL 37 H 0.09 0.33 0.28 -0.55 8.24 8.39 2wh2Z1 VAL 37 HA -0.05 0.41 0.98 -0.75 4.13 4.72 2wh2Z1 VAL 37 HB -0.00 -0.25 0.17 -0.04 2.12 2.00 2wh2Z1 VAL 37 HG13 -0.29 0.12 -0.07 -0.04 0.97 0.68 2wh2Z1 VAL 37 HG23 0.09 0.03 -0.16 -0.04 0.95 0.86 2wh2Z1 TYR 38 H -0.07 -0.01 0.06 -0.55 8.29 7.72 2wh2Z1 TYR 38 HA 0.02 0.14 0.33 -0.75 4.56 4.30 2wh2Z1 TYR 38 HB2 -0.00 0.06 -0.09 -0.04 3.06 2.99 2wh2Z1 TYR 38 HB3 0.03 0.11 -0.30 -0.04 2.98 2.78 2wh2Z1 TYR 38 HD2 -0.01 -0.00 -0.37 -0.04 7.15 6.73 2wh2Z1 TYR 38 HE2 -0.12 0.11 -0.10 -0.04 6.85 6.70 2wh2Z1 VAL 39 H 0.10 0.01 0.05 -0.55 8.24 7.85 2wh2Z1 VAL 39 HA 0.09 0.07 0.37 -0.75 4.13 3.91 2wh2Z1 VAL 39 HB 0.25 -0.00 -0.00 -0.04 2.12 2.33 2wh2Z1 VAL 39 HG13 0.34 -0.03 -0.01 -0.04 0.97 1.23 2wh2Z1 VAL 39 HG23 0.12 0.08 -0.15 -0.04 0.95 0.95 2wh2Z1 ASP 40 H 0.10 0.12 0.20 -0.55 8.40 8.27 2wh2Z1 ASP 40 HA 0.07 0.15 0.52 -0.75 4.63 4.62 2wh2Z1 ASP 40 HB2 0.04 0.10 0.15 -0.04 2.71 2.96 2wh2Z1 ASP 40 HB3 0.09 -0.04 0.14 -0.04 2.70 2.85 2wh2Z1 LEU 41 H 0.06 0.43 0.36 -0.55 8.37 8.67 2wh2Z1 LEU 41 HA 0.08 0.17 0.66 -0.75 4.35 4.51 2wh2Z1 LEU 41 HB2 0.02 0.11 0.17 -0.04 1.64 1.90 2wh2Z1 LEU 41 HB3 0.04 -0.06 0.29 -0.04 1.64 1.87 2wh2Z1 LEU 41 HG 0.01 0.08 -0.00 -0.04 1.64 1.69 2wh2Z1 LEU 41 HD13 0.07 -0.03 -0.30 -0.04 0.93 0.63 2wh2Z1 LEU 41 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2wh2Z1 VAL 42 H 0.06 0.20 0.17 -0.55 8.24 8.12 2wh2Z1 VAL 42 HA 0.08 0.09 0.40 -0.75 4.13 3.94 2wh2Z1 VAL 42 HB 0.04 0.07 0.14 -0.04 2.12 2.33 2wh2Z1 VAL 42 HG13 0.04 -0.01 0.10 -0.04 0.97 1.07 2wh2Z1 VAL 42 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2wh2Z1 GLU 43 H 0.09 0.04 -0.34 -0.55 8.60 7.84 2wh2Z1 GLU 43 HA 0.06 0.09 0.36 -0.75 4.29 4.04 2wh2Z1 GLU 43 HB2 0.11 -0.02 -0.01 -0.04 2.09 2.14 2wh2Z1 GLU 43 HB3 0.07 0.06 -0.03 -0.04 1.99 2.05 2wh2Z1 GLU 43 HG2 0.06 0.04 0.02 -0.04 2.34 2.41 2wh2Z1 GLU 43 HG3 0.06 -0.07 0.03 -0.04 2.34 2.32 2wh2Z1 PHE 44 H 0.24 0.25 -0.35 -0.55 8.34 7.93 2wh2Z1 PHE 44 HA 0.08 -0.01 0.32 -0.75 4.62 4.26 2wh2Z1 PHE 44 HB2 0.08 0.09 0.09 -0.04 3.15 3.37 2wh2Z1 PHE 44 HB3 0.05 0.12 0.23 -0.04 3.06 3.42 2wh2Z1 PHE 44 HD2 0.14 0.02 -0.21 -0.04 7.28 7.19 2wh2Z1 PHE 44 HE2 0.03 -0.01 -0.13 -0.04 7.38 7.22 2wh2Z1 PHE 44 HZ -1.03 -0.03 -0.11 -0.04 7.32 6.10 2wh2Z1 ASP 45 H 0.28 0.80 -0.08 -0.55 8.40 8.85 2wh2Z1 ASP 45 HA 0.24 -0.00 0.33 -0.75 4.63 4.44 2wh2Z1 ASP 45 HB2 0.18 0.03 0.07 -0.04 2.71 2.95 2wh2Z1 ASP 45 HB3 0.10 0.02 0.16 -0.04 2.70 2.93 2wh2Z1 LYS 46 H 0.05 0.60 0.00 -0.55 8.42 8.51 2wh2Z1 LYS 46 HA -0.02 -0.04 0.33 -0.75 4.32 3.83 2wh2Z1 LYS 46 HB2 0.01 0.11 0.19 -0.04 1.87 2.14 2wh2Z1 LYS 46 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.76 2wh2Z1 LYS 46 HG2 0.02 -0.06 0.08 -0.04 1.46 1.45 2wh2Z1 LYS 46 HG3 0.03 0.18 0.17 -0.04 1.46 1.80 2wh2Z1 LYS 46 HD2 0.03 -0.07 -0.13 -0.04 1.69 1.48 2wh2Z1 LYS 46 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2wh2Z1 LYS 46 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2wh2Z1 LYS 46 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2wh2Z1 VAL 47 H -0.10 0.33 -0.77 -0.55 8.24 7.15 2wh2Z1 VAL 47 HA -0.27 0.08 0.72 -0.75 4.13 3.90 2wh2Z1 VAL 47 HB -0.22 -0.01 0.19 -0.04 2.12 2.04 2wh2Z1 VAL 47 HG13 -0.24 -0.01 -0.18 -0.04 0.97 0.50 2wh2Z1 VAL 47 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.92 2wh2Z1 PHE 48 H -0.41 0.84 0.30 -0.55 8.34 8.53 2wh2Z1 PHE 48 HA -0.34 -0.01 0.43 -0.75 4.62 3.95 2wh2Z1 PHE 48 HB2 -1.31 -0.03 0.07 -0.04 3.15 1.84 2wh2Z1 PHE 48 HB3 -0.72 0.07 -0.01 -0.04 3.06 2.36 2wh2Z1 PHE 48 HD2 0.02 0.10 -0.11 -0.04 7.28 7.25 2wh2Z1 PHE 48 HE2 0.03 0.04 -0.34 -0.04 7.38 7.07 2wh2Z1 PHE 48 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.18 2wh2Z1 ARG 49 H -0.16 0.65 -0.58 -0.55 8.46 7.82 2wh2Z1 ARG 49 HA -0.15 -0.06 0.32 -0.75 4.34 3.69 2wh2Z1 ARG 49 HB2 -0.08 0.24 -0.05 -0.04 1.90 1.97 2wh2Z1 ARG 49 HB3 -0.08 -0.04 -0.09 -0.04 1.80 1.55 2wh2Z1 ARG 49 HG2 0.01 -0.08 -0.10 -0.04 1.67 1.45 2wh2Z1 ARG 49 HG3 -0.01 -0.08 -0.17 -0.04 1.67 1.36 2wh2Z1 ARG 49 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 2wh2Z1 ARG 49 HD3 -0.06 0.04 0.03 -0.04 3.22 3.18 2wh2Z1 GLN 50 H -0.22 0.33 -0.08 -0.55 8.47 7.96 2wh2Z1 GLN 50 HA -0.10 0.11 0.69 -0.75 4.36 4.30 2wh2Z1 GLN 50 HB2 -0.11 0.07 0.07 -0.04 2.15 2.14 2wh2Z1 GLN 50 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 2wh2Z1 GLN 50 HG2 -0.04 -0.01 -0.05 -0.04 2.40 2.26 2wh2Z1 GLN 50 HG3 -0.07 -0.03 -0.06 -0.04 2.39 2.18 2wh2Z1 GLN 50 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 2wh2Z1 GLN 50 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 2wh2Z1 ALA 51 H -0.33 0.15 -0.32 -0.55 8.40 7.35 2wh2Z1 ALA 51 HA -0.09 0.05 0.49 -0.75 4.34 4.04 2wh2Z1 ALA 51 HB3 -0.23 -0.04 0.04 -0.04 1.41 1.13 2wh2Z1 SER 52 H -0.71 0.25 0.14 -0.55 8.46 7.59 2wh2Z1 SER 52 HA -1.18 0.01 0.33 -0.75 4.49 2.90 2wh2Z1 SER 52 HB2 -0.24 0.09 -0.18 -0.04 3.95 3.58 2wh2Z1 SER 52 HB3 -0.03 0.37 0.28 -0.04 3.93 4.52 2wh2Z1 ILE 53 H -0.11 0.12 0.09 -0.55 8.25 7.80 2wh2Z1 ILE 53 HA 0.23 0.06 0.43 -0.75 4.18 4.14 2wh2Z1 ILE 53 HB 0.04 0.07 0.06 -0.04 1.89 2.01 2wh2Z1 ILE 53 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.35 2wh2Z1 ILE 53 HG13 0.02 -0.11 0.05 -0.04 1.21 1.14 2wh2Z1 ILE 53 HG23 0.12 0.06 -0.16 -0.04 0.93 0.92 2wh2Z1 ILE 53 HD13 -0.46 0.00 -0.10 -0.04 0.88 0.28 2wh2Z1 HIS 54 H -0.10 -0.01 -0.68 -0.55 8.41 7.08 2wh2Z1 HIS 54 HA 0.10 0.18 0.53 -0.75 4.63 4.68 2wh2Z1 HIS 54 HB2 0.09 0.18 0.11 -0.04 3.26 3.60 2wh2Z1 HIS 54 HB3 0.10 0.04 0.07 -0.04 3.20 3.36 2wh2Z1 HIS 54 HD2 0.11 0.33 -0.09 -0.04 6.97 7.28 2wh2Z1 HIS 54 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.64 2wh2Z1 HIS 55 H 0.24 0.28 -0.12 -0.55 8.41 8.27 2wh2Z1 HIS 55 HA 0.09 0.16 0.93 -0.75 4.63 5.06 2wh2Z1 HIS 55 HB2 0.15 0.04 0.07 -0.04 3.26 3.48 2wh2Z1 HIS 55 HB3 0.18 0.08 -0.01 -0.04 3.20 3.41 2wh2Z1 HIS 55 HD2 0.05 0.03 -0.02 -0.04 6.97 6.99 2wh2Z1 HIS 55 HE1 -0.03 -0.05 0.07 -0.04 7.75 7.70 2wh2Z1 VAL 56 H -0.05 0.07 0.16 -0.55 8.24 7.86 2wh2Z1 VAL 56 HA 0.06 0.22 0.74 -0.75 4.13 4.40 2wh2Z1 VAL 56 HB 0.03 -0.02 0.02 -0.04 2.12 2.11 2wh2Z1 VAL 56 HG13 -0.01 0.02 0.10 -0.04 0.97 1.03 2wh2Z1 VAL 56 HG23 -0.09 -0.00 0.04 -0.04 0.95 0.85 2wh2Z1 ILE 57 H 0.02 0.59 0.46 -0.55 8.25 8.77 2wh2Z1 ILE 57 HA 0.08 0.53 1.00 -0.75 4.18 5.03 2wh2Z1 ILE 57 HB -0.11 -0.16 -0.11 -0.04 1.89 1.47 2wh2Z1 ILE 57 HG12 0.10 0.07 -0.27 -0.04 1.49 1.36 2wh2Z1 ILE 57 HG13 0.07 -0.15 -0.18 -0.04 1.21 0.90 2wh2Z1 ILE 57 HG23 -0.06 -0.01 -0.25 -0.04 0.93 0.58 2wh2Z1 ILE 57 HD13 0.11 0.10 -0.29 -0.04 0.88 0.76 2wh2Z1 VAL 58 H -0.01 0.44 0.35 -0.55 8.24 8.47 2wh2Z1 VAL 58 HA -0.06 0.36 0.98 -0.75 4.13 4.66 2wh2Z1 VAL 58 HB -0.02 -0.11 0.13 -0.04 2.12 2.07 2wh2Z1 VAL 58 HG13 -0.04 -0.01 -0.30 -0.04 0.97 0.58 2wh2Z1 VAL 58 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.78 2wh2Z1 LEU 59 H -0.11 0.92 0.24 -0.55 8.37 8.87 2wh2Z1 LEU 59 HA -0.14 0.22 0.84 -0.75 4.35 4.51 2wh2Z1 LEU 59 HB2 -0.13 -0.05 0.21 -0.04 1.64 1.63 2wh2Z1 LEU 59 HB3 -0.15 -0.08 0.01 -0.04 1.64 1.38 2wh2Z1 LEU 59 HG -0.36 0.08 -0.22 -0.04 1.64 1.10 2wh2Z1 LEU 59 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 2wh2Z1 LEU 59 HD23 -0.44 -0.00 -0.08 -0.04 0.89 0.32 2wh2Z1 GLU 60 H -0.07 0.45 0.17 -0.55 8.60 8.60 2wh2Z1 GLU 60 HA -0.06 0.25 0.76 -0.75 4.29 4.49 2wh2Z1 GLU 60 HB2 -0.04 -0.11 0.06 -0.04 2.09 1.96 2wh2Z1 GLU 60 HB3 -0.05 0.06 0.09 -0.04 1.99 2.05 2wh2Z1 GLU 60 HG2 -0.03 0.07 -0.10 -0.04 2.34 2.24 2wh2Z1 GLU 60 HG3 -0.03 0.00 -0.12 -0.04 2.34 2.15 2wh2Z1 LEU 61 H -0.07 0.49 -0.04 -0.55 8.37 8.20 2wh2Z1 LEU 61 HA -0.22 0.21 0.22 -0.75 4.35 3.81 2wh2Z1 LEU 61 HB2 0.01 0.09 -0.12 -0.04 1.64 1.59 2wh2Z1 LEU 61 HB3 0.15 -0.07 0.07 -0.04 1.64 1.74 2wh2Z1 LEU 61 HG 0.11 -0.04 -0.06 -0.04 1.64 1.61 2wh2Z1 LEU 61 HD13 -0.22 -0.04 -0.19 -0.04 0.93 0.44 2wh2Z1 LEU 61 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.74 2wh2Z1 PRO 62 HA -0.20 0.18 0.67 -0.51 4.44 4.58 2wh2Z1 PRO 62 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.22 2wh2Z1 PRO 62 HB3 -0.09 0.02 0.14 -0.04 2.02 2.05 2wh2Z1 PRO 62 HG2 0.02 -0.13 0.13 -0.04 2.03 2.01 2wh2Z1 PRO 62 HG3 -0.93 0.17 0.10 -0.04 2.03 1.33 2wh2Z1 PRO 62 HD2 0.24 0.04 0.12 -0.04 3.68 4.03 2wh2Z1 PRO 62 HD3 -0.19 0.22 0.07 -0.04 3.65 3.70 2wh2Z1 ASP 63 H -0.01 0.10 -0.40 -0.55 8.40 7.54 2wh2Z1 ASP 63 HA -0.03 0.20 0.83 -0.75 4.63 4.87 2wh2Z1 ASP 63 HB2 -0.04 -0.02 0.11 -0.04 2.71 2.72 2wh2Z1 ASP 63 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.68 2wh2Z1 GLY 64 H -0.03 0.21 -0.17 -0.55 8.43 7.90 2wh2Z1 GLY 64 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 2wh2Z1 GLY 64 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.72 2wh2Z1 GLN 65 H -0.01 0.28 0.42 -0.55 8.47 8.61 2wh2Z1 GLN 65 HA -0.01 -0.07 0.38 -0.75 4.36 3.90 2wh2Z1 GLN 65 HB2 0.03 -0.03 0.07 -0.04 2.15 2.17 2wh2Z1 GLN 65 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.94 2wh2Z1 GLN 65 HG2 -0.00 -0.02 0.09 -0.04 2.40 2.43 2wh2Z1 GLN 65 HG3 -0.00 0.09 0.16 -0.04 2.39 2.60 2wh2Z1 GLN 65 HE21 0.02 -0.03 0.00 -0.04 6.97 6.93 2wh2Z1 GLN 65 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 2wh2Z1 SER 66 H -0.02 0.10 0.08 -0.55 8.46 8.08 2wh2Z1 SER 66 HA -0.04 0.46 1.05 -0.75 4.49 5.20 2wh2Z1 SER 66 HB2 -0.03 -0.07 0.18 -0.04 3.95 3.99 2wh2Z1 SER 66 HB3 -0.03 -0.01 -0.00 -0.04 3.93 3.84 2wh2Z1 LEU 67 H -0.05 0.33 0.15 -0.55 8.37 8.26 2wh2Z1 LEU 67 HA -0.04 0.19 0.81 -0.75 4.35 4.56 2wh2Z1 LEU 67 HB2 -0.07 -0.08 0.13 -0.04 1.64 1.59 2wh2Z1 LEU 67 HB3 -0.05 0.17 0.09 -0.04 1.64 1.81 2wh2Z1 LEU 67 HG -0.01 0.03 -0.01 -0.04 1.64 1.60 2wh2Z1 LEU 67 HD13 -0.00 -0.05 -0.17 -0.04 0.93 0.66 2wh2Z1 LEU 67 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2wh2Z1 PRO 68 HA -0.05 0.24 0.65 -0.51 4.44 4.77 2wh2Z1 PRO 68 HB2 -0.06 -0.00 0.11 -0.04 2.28 2.29 2wh2Z1 PRO 68 HB3 -0.04 0.05 0.16 -0.04 2.02 2.14 2wh2Z1 PRO 68 HG2 -0.07 -0.34 0.21 -0.04 2.03 1.78 2wh2Z1 PRO 68 HG3 -0.05 0.33 0.21 -0.04 2.03 2.47 2wh2Z1 PRO 68 HD2 -0.04 -0.01 0.31 -0.04 3.68 3.90 2wh2Z1 PRO 68 HD3 -0.04 0.18 0.30 -0.04 3.65 4.06 2wh2Z1 THR 69 H -0.04 0.31 0.37 -0.55 8.28 8.37 2wh2Z1 THR 69 HA -0.05 0.22 0.67 -0.75 4.39 4.48 2wh2Z1 THR 69 HB -0.14 -0.13 -0.17 -0.04 4.32 3.84 2wh2Z1 THR 69 HG23 -0.24 0.05 -0.26 -0.04 1.22 0.73 2wh2Z1 LEU 70 H 0.07 0.53 0.09 -0.55 8.37 8.52 2wh2Z1 LEU 70 HA 0.10 0.27 0.82 -0.75 4.35 4.79 2wh2Z1 LEU 70 HB2 0.01 -0.10 -0.15 -0.04 1.64 1.36 2wh2Z1 LEU 70 HB3 0.12 -0.05 0.16 -0.04 1.64 1.82 2wh2Z1 LEU 70 HG 0.04 0.02 -0.13 -0.04 1.64 1.53 2wh2Z1 LEU 70 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 2wh2Z1 LEU 70 HD23 0.12 0.05 -0.07 -0.04 0.89 0.95 2wh2Z1 VAL 71 H 0.21 0.22 -0.04 -0.55 8.24 8.08 2wh2Z1 VAL 71 HA 0.13 -0.15 0.31 -0.75 4.13 3.67 2wh2Z1 VAL 71 HB 0.16 0.08 -0.05 -0.04 2.12 2.27 2wh2Z1 VAL 71 HG13 -0.25 -0.02 -0.29 -0.04 0.97 0.37 2wh2Z1 VAL 71 HG23 0.20 0.01 -0.11 -0.04 0.95 1.01 2wh2Z1 ARG 72 H -0.07 0.44 0.41 -0.55 8.46 8.69 2wh2Z1 ARG 72 HA 0.04 0.27 1.05 -0.75 4.34 4.94 2wh2Z1 ARG 72 HB2 -0.10 0.09 0.20 -0.04 1.90 2.05 2wh2Z1 ARG 72 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.75 2wh2Z1 ARG 72 HG2 0.09 0.14 0.02 -0.04 1.67 1.88 2wh2Z1 ARG 72 HG3 -0.30 -0.08 0.03 -0.04 1.67 1.29 2wh2Z1 ARG 72 HD2 -0.10 -0.08 0.04 -0.04 3.22 3.05 2wh2Z1 ARG 72 HD3 0.02 0.00 0.17 -0.04 3.22 3.38 2wh2Z1 GLN 73 H -0.12 0.15 0.13 -0.55 8.47 8.08 2wh2Z1 GLN 73 HA -0.04 0.04 0.36 -0.75 4.36 3.96 2wh2Z1 GLN 73 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.16 2wh2Z1 GLN 73 HB3 -0.02 0.29 -0.08 -0.04 2.02 2.17 2wh2Z1 GLN 73 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.27 2wh2Z1 GLN 73 HG3 -0.04 -0.02 -0.23 -0.04 2.39 2.07 2wh2Z1 GLN 73 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2wh2Z1 GLN 73 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.58 2wh2Z1 VAL 74 H -0.05 0.21 0.12 -0.55 8.24 7.97 2wh2Z1 VAL 74 HA -0.23 0.18 1.00 -0.75 4.13 4.33 2wh2Z1 VAL 74 HB 0.01 0.01 0.06 -0.04 2.12 2.16 2wh2Z1 VAL 74 HG13 -0.07 -0.00 -0.29 -0.04 0.97 0.57 2wh2Z1 VAL 74 HG23 -0.37 -0.01 -0.09 -0.04 0.95 0.44 2wh2Z1 ASN 75 H -0.09 0.52 0.23 -0.55 8.53 8.65 2wh2Z1 ASN 75 HA -0.02 0.16 0.86 -0.75 4.76 5.00 2wh2Z1 ASN 75 HB2 0.02 -0.12 0.20 -0.04 2.88 2.94 2wh2Z1 ASN 75 HB3 -0.00 0.07 0.07 -0.04 2.79 2.88 2wh2Z1 ASN 75 HD21 -0.00 0.02 -0.11 -0.04 7.03 6.89 2wh2Z1 ASN 75 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 2wh2Z1 LEU 76 H -0.01 0.13 0.14 -0.55 8.37 8.09 2wh2Z1 LEU 76 HA -0.01 0.30 0.81 -0.75 4.35 4.70 2wh2Z1 LEU 76 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 2wh2Z1 LEU 76 HB3 0.00 -0.13 0.10 -0.04 1.64 1.57 2wh2Z1 LEU 76 HG 0.02 0.03 -0.09 -0.04 1.64 1.56 2wh2Z1 LEU 76 HD13 0.02 -0.02 -0.54 -0.04 0.93 0.36 2wh2Z1 LEU 76 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 2wh2Z1 ASP 77 H -0.00 0.18 0.06 -0.55 8.40 8.09 2wh2Z1 ASP 77 HA -0.01 0.14 0.69 -0.75 4.63 4.69 2wh2Z1 ASP 77 HB2 -0.01 0.05 -0.10 -0.04 2.71 2.61 2wh2Z1 ASP 77 HB3 -0.00 0.01 -0.14 -0.04 2.70 2.53 2wh2Z1 LYS 78 H -0.00 -0.00 -0.20 -0.55 8.42 7.66 2wh2Z1 LYS 78 HA 0.00 0.01 0.29 -0.75 4.32 3.86 2wh2Z1 LYS 78 HB2 -0.00 0.18 0.10 -0.04 1.87 2.10 2wh2Z1 LYS 78 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 2wh2Z1 LYS 78 HG2 -0.01 -0.02 -0.36 -0.04 1.46 1.03 2wh2Z1 LYS 78 HG3 -0.01 0.03 -0.11 -0.04 1.46 1.33 2wh2Z1 LYS 78 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2wh2Z1 LYS 78 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 2wh2Z1 LYS 78 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2wh2Z1 LYS 78 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.91 2wh2Z1 ARG 79 H -0.00 0.17 0.31 -0.55 8.46 8.38 2wh2Z1 ARG 79 HA 0.00 -0.03 0.50 -0.75 4.34 4.05 2wh2Z1 ARG 79 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 2wh2Z1 ARG 79 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.89 2wh2Z1 ARG 79 HG2 -0.00 0.04 -0.12 -0.04 1.67 1.54 2wh2Z1 ARG 79 HG3 -0.00 -0.03 0.00 -0.04 1.67 1.60 2wh2Z1 ARG 79 HD2 -0.00 0.20 0.23 -0.04 3.22 3.60 2wh2Z1 ARG 79 HD3 -0.01 -0.01 0.07 -0.04 3.22 3.23 2wh2Z1 ARG 80 H 0.00 0.07 0.18 -0.55 8.46 8.17 2wh2Z1 ARG 80 HA 0.01 0.01 0.25 -0.75 4.34 3.85 2wh2Z1 ARG 80 HB2 0.00 0.54 0.42 -0.04 1.90 2.82 2wh2Z1 ARG 80 HB3 0.00 -0.03 0.20 -0.04 1.80 1.93 2wh2Z1 ARG 80 HG2 0.00 -0.09 -0.25 -0.04 1.67 1.29 2wh2Z1 ARG 80 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 2wh2Z1 ARG 80 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 2wh2Z1 ARG 80 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2wh2Z1 ARG 81 H 0.01 0.07 0.00 -0.55 8.46 7.99 2wh2Z1 ARG 81 HA 0.01 -0.10 0.16 -0.75 4.34 3.66 2wh2Z1 ARG 81 HB2 0.02 0.01 0.06 -0.04 1.90 1.95 2wh2Z1 ARG 81 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 2wh2Z1 ARG 81 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2wh2Z1 ARG 81 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.58 2wh2Z1 ARG 81 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 2wh2Z1 ARG 81 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 2wh2Z1 ARG 82 H 0.01 0.06 0.06 -0.55 8.46 8.04 2wh2Z1 ARG 82 HA 0.03 0.11 0.73 -0.75 4.34 4.46 2wh2Z1 ARG 82 HB2 0.01 0.08 -0.04 -0.04 1.90 1.91 2wh2Z1 ARG 82 HB3 0.01 -0.04 0.05 -0.04 1.80 1.77 2wh2Z1 ARG 82 HG2 0.01 0.09 -0.05 -0.04 1.67 1.68 2wh2Z1 ARG 82 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 2wh2Z1 ARG 82 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.14 2wh2Z1 ARG 82 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 2wh2Z1 PRO 83 HA -0.03 0.19 0.60 -0.51 4.44 4.70 2wh2Z1 PRO 83 HB2 -0.15 -0.00 -0.15 -0.04 2.28 1.93 2wh2Z1 PRO 83 HB3 -0.02 -0.01 -0.06 -0.04 2.02 1.90 2wh2Z1 PRO 83 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 2wh2Z1 PRO 83 HG3 0.05 0.03 -0.01 -0.04 2.03 2.06 2wh2Z1 PRO 83 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 2wh2Z1 PRO 83 HD3 0.06 0.14 0.08 -0.04 3.65 3.90 2wh2Z1 GLU 84 H -0.04 0.83 0.34 -0.55 8.60 9.18 2wh2Z1 GLU 84 HA -0.03 0.17 0.84 -0.75 4.29 4.50 2wh2Z1 GLU 84 HB2 -0.02 -0.04 -0.07 -0.04 2.09 1.93 2wh2Z1 GLU 84 HB3 -0.03 -0.06 -0.06 -0.04 1.99 1.81 2wh2Z1 GLU 84 HG2 -0.02 -0.03 -0.55 -0.04 2.34 1.69 2wh2Z1 GLU 84 HG3 -0.02 0.08 -0.20 -0.04 2.34 2.16 2wh2Z1 HIS 85 H -0.02 0.12 0.18 -0.55 8.41 8.15 2wh2Z1 HIS 85 HA -0.16 0.44 0.85 -0.75 4.63 5.00 2wh2Z1 HIS 85 HB2 -0.08 -0.01 -0.21 -0.04 3.26 2.93 2wh2Z1 HIS 85 HB3 -0.10 -0.08 0.14 -0.04 3.20 3.12 2wh2Z1 HIS 85 HD2 -0.09 0.09 -0.56 -0.04 6.97 6.37 2wh2Z1 HIS 85 HE1 -0.01 0.00 -0.18 -0.04 7.75 7.52 2wh2Z1 VAL 86 H -0.42 0.57 0.11 -0.55 8.24 7.94 2wh2Z1 VAL 86 HA -0.48 0.08 0.88 -0.75 4.13 3.85 2wh2Z1 VAL 86 HB -0.94 -0.02 -0.05 -0.04 2.12 1.07 2wh2Z1 VAL 86 HG13 -0.98 -0.01 -0.11 -0.04 0.97 -0.16 2wh2Z1 VAL 86 HG23 -0.97 0.03 0.01 -0.04 0.95 -0.02 2wh2Z1 ASP 87 H -0.45 0.58 0.22 -0.55 8.40 8.21 2wh2Z1 ASP 87 HA -0.70 -0.03 1.19 -0.75 4.63 4.33 2wh2Z1 ASP 87 HB2 -0.11 0.28 0.11 -0.04 2.71 2.95 2wh2Z1 ASP 87 HB3 -0.65 -0.05 -0.16 -0.04 2.70 1.80 2wh2Z1 PHE 88 H -0.35 0.11 0.03 -0.55 8.34 7.57 2wh2Z1 PHE 88 HA -0.11 -0.01 0.92 -0.75 4.62 4.67 2wh2Z1 PHE 88 HB2 -0.05 0.09 -0.24 -0.04 3.15 2.90 2wh2Z1 PHE 88 HB3 -0.03 -0.02 -0.18 -0.04 3.06 2.79 2wh2Z1 PHE 88 HD2 -0.03 -0.00 -0.12 -0.04 7.28 7.09 2wh2Z1 PHE 88 HE2 0.18 -0.02 -0.10 -0.04 7.38 7.39 2wh2Z1 PHE 88 HZ 0.09 -0.00 -0.09 -0.04 7.32 7.27 2wh2Z1 PHE 89 H 0.15 0.39 -0.01 -0.55 8.34 8.33 2wh2Z1 PHE 89 HA -0.38 0.08 0.61 -0.75 4.62 4.17 2wh2Z1 PHE 89 HB2 -0.10 0.02 0.14 -0.04 3.15 3.16 2wh2Z1 PHE 89 HB3 -0.03 0.07 0.13 -0.04 3.06 3.18 2wh2Z1 PHE 89 HD2 -0.04 0.19 0.19 -0.04 7.28 7.57 2wh2Z1 PHE 89 HE2 0.05 -0.12 0.12 -0.04 7.38 7.39 2wh2Z1 PHE 89 HZ 0.04 -0.09 0.05 -0.04 7.32 7.28 2wh2Z1 VAL 90 H 0.23 0.59 0.34 -0.55 8.24 8.85 2wh2Z1 VAL 90 HA -0.05 0.21 0.62 -0.75 4.13 4.16 2wh2Z1 VAL 90 HB 0.04 -0.07 0.01 -0.04 2.12 2.06 2wh2Z1 VAL 90 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 2wh2Z1 VAL 90 HG23 0.05 -0.00 -0.07 -0.04 0.95 0.88 2wh2Z1 LEU 91 H -0.11 0.26 -0.00 -0.55 8.37 7.97 2wh2Z1 LEU 91 HA -0.29 0.04 0.59 -0.75 4.35 3.94 2wh2Z1 LEU 91 HB2 -0.09 -0.07 -0.01 -0.04 1.64 1.43 2wh2Z1 LEU 91 HB3 -0.09 0.11 -0.10 -0.04 1.64 1.51 2wh2Z1 LEU 91 HG -0.13 0.01 -0.19 -0.04 1.64 1.29 2wh2Z1 LEU 91 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.75 2wh2Z1 LEU 91 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.65 2wh2Z1 SER 92 H -0.16 0.08 0.10 -0.55 8.46 7.94 2wh2Z1 SER 92 HA -0.03 0.20 0.76 -0.75 4.49 4.66 2wh2Z1 SER 92 HB2 -0.01 0.07 0.06 -0.04 3.95 4.02 2wh2Z1 SER 92 HB3 -0.07 -0.05 0.26 -0.04 3.93 4.03 2wh2Z1 ASP 93 H -0.03 -0.02 0.24 -0.55 8.40 8.04 2wh2Z1 ASP 93 HA -0.04 0.10 0.52 -0.75 4.63 4.46 2wh2Z1 ASP 93 HB2 -0.02 -0.02 0.23 -0.04 2.71 2.86 2wh2Z1 ASP 93 HB3 -0.03 0.18 0.09 -0.04 2.70 2.91 2wh2Z1 GLU 94 H -0.04 -0.06 0.26 -0.55 8.60 8.22 2wh2Z1 GLU 94 HA -0.00 0.20 0.71 -0.75 4.29 4.44 2wh2Z1 GLU 94 HB2 -0.01 0.02 0.02 -0.04 2.09 2.07 2wh2Z1 GLU 94 HB3 0.01 0.09 0.15 -0.04 1.99 2.20 2wh2Z1 GLU 94 HG2 -0.01 -0.32 0.14 -0.04 2.34 2.11 2wh2Z1 GLU 94 HG3 0.02 0.05 0.06 -0.04 2.34 2.42 2wh2Z1 PRO 95 HA 0.00 0.24 0.44 -0.51 4.44 4.61 2wh2Z1 PRO 95 HB2 0.02 -0.02 0.24 -0.04 2.28 2.47 2wh2Z1 PRO 95 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 2wh2Z1 PRO 95 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2wh2Z1 PRO 95 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2wh2Z1 PRO 95 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 2wh2Z1 PRO 95 HD3 0.01 0.10 0.21 -0.04 3.65 3.93 2wh2Z1 VAL 96 H -0.01 0.81 0.46 -0.55 8.24 8.95 2wh2Z1 VAL 96 HA 0.05 -0.07 0.54 -0.75 4.13 3.88 2wh2Z1 VAL 96 HB -0.03 0.08 0.14 -0.04 2.12 2.27 2wh2Z1 VAL 96 HG13 -0.00 0.04 -0.13 -0.04 0.97 0.84 2wh2Z1 VAL 96 HG23 -0.10 0.01 0.04 -0.04 0.95 0.86 2wh2Z1 GLU 97 H 0.10 0.03 0.24 -0.55 8.60 8.42 2wh2Z1 GLU 97 HA 0.03 0.20 0.41 -0.75 4.29 4.18 2wh2Z1 GLU 97 HB2 0.11 -0.06 0.13 -0.04 2.09 2.23 2wh2Z1 GLU 97 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.99 2wh2Z1 GLU 97 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.31 2wh2Z1 GLU 97 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.21 2wh2Z1 MET 98 H 0.01 0.22 0.39 -0.55 8.47 8.53 2wh2Z1 MET 98 HA 0.20 0.02 0.41 -0.75 4.52 4.40 2wh2Z1 MET 98 HB2 0.12 0.04 0.09 -0.04 2.15 2.36 2wh2Z1 MET 98 HB3 0.08 0.13 -0.44 -0.04 2.03 1.75 2wh2Z1 MET 98 HG2 0.02 0.04 -0.17 -0.04 2.63 2.48 2wh2Z1 MET 98 HG3 0.05 -0.05 -0.64 -0.04 2.56 1.88 2wh2Z1 MET 98 HE3 0.11 0.03 -0.13 -0.04 2.10 2.07 2wh2Z1 TYR 99 H 0.35 0.23 0.07 -0.55 8.29 8.38 2wh2Z1 TYR 99 HA 0.06 0.31 0.45 -0.75 4.56 4.62 2wh2Z1 TYR 99 HB2 0.14 0.02 -0.00 -0.04 3.06 3.17 2wh2Z1 TYR 99 HB3 0.15 0.02 -0.27 -0.04 2.98 2.84 2wh2Z1 TYR 99 HD2 0.11 0.03 -0.29 -0.04 7.15 6.96 2wh2Z1 TYR 99 HE2 0.25 0.02 -0.07 -0.04 6.85 7.01 2wh2Z1 VAL 100 H -0.01 0.90 0.37 -0.55 8.24 8.95 2wh2Z1 VAL 100 HA 0.04 0.19 0.64 -0.75 4.13 4.25 2wh2Z1 VAL 100 HB -0.04 -0.07 0.08 -0.04 2.12 2.06 2wh2Z1 VAL 100 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 2wh2Z1 VAL 100 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.81 2wh2Z1 PRO 101 HA -0.22 0.10 0.44 -0.51 4.44 4.25 2wh2Z1 PRO 101 HB2 -0.04 -0.04 0.20 -0.04 2.28 2.35 2wh2Z1 PRO 101 HB3 -0.22 -0.06 0.21 -0.04 2.02 1.92 2wh2Z1 PRO 101 HG2 -0.10 0.18 0.19 -0.04 2.03 2.26 2wh2Z1 PRO 101 HG3 -0.75 -0.04 0.12 -0.04 2.03 1.31 2wh2Z1 PRO 101 HD2 -0.03 0.24 0.03 -0.04 3.68 3.89 2wh2Z1 PRO 101 HD3 0.00 0.24 0.27 -0.04 3.65 4.12 2wh2Z1 LEU 102 H -0.17 0.17 0.08 -0.55 8.37 7.91 2wh2Z1 LEU 102 HA -0.23 0.07 0.55 -0.75 4.35 3.99 2wh2Z1 LEU 102 HB2 -0.19 0.04 -0.39 -0.04 1.64 1.06 2wh2Z1 LEU 102 HB3 -0.67 -0.04 -0.01 -0.04 1.64 0.88 2wh2Z1 LEU 102 HG -0.18 -0.06 -0.08 -0.04 1.64 1.28 2wh2Z1 LEU 102 HD13 -0.11 0.14 -0.18 -0.04 0.93 0.75 2wh2Z1 LEU 102 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.73 2wh2Z1 ARG 103 H -0.23 0.16 0.12 -0.55 8.46 7.95 2wh2Z1 ARG 103 HA -0.26 0.02 0.68 -0.75 4.34 4.01 2wh2Z1 ARG 103 HB2 -0.36 0.07 0.17 -0.04 1.90 1.74 2wh2Z1 ARG 103 HB3 -0.22 -0.05 0.03 -0.04 1.80 1.51 2wh2Z1 ARG 103 HG2 -0.12 0.01 0.03 -0.04 1.67 1.56 2wh2Z1 ARG 103 HG3 -0.12 -0.04 0.06 -0.04 1.67 1.53 2wh2Z1 ARG 103 HD2 -0.05 0.04 0.01 -0.04 3.22 3.18 2wh2Z1 ARG 103 HD3 -0.48 -0.00 0.00 -0.04 3.22 2.70 2wh2Z1 PHE 104 H -0.03 0.06 0.20 -0.55 8.34 8.02 2wh2Z1 PHE 104 HA -0.03 0.11 0.62 -0.75 4.62 4.57 2wh2Z1 PHE 104 HB2 -0.02 -0.23 0.19 -0.04 3.15 3.05 2wh2Z1 PHE 104 HB3 -0.02 0.17 0.02 -0.04 3.06 3.18 2wh2Z1 PHE 104 HD2 -0.01 -0.08 0.04 -0.04 7.28 7.20 2wh2Z1 PHE 104 HE2 0.01 0.00 -0.01 -0.04 7.38 7.35 2wh2Z1 PHE 104 HZ 0.02 0.12 -0.07 -0.04 7.32 7.35 2wh2Z1 VAL 105 H 0.15 -0.03 0.11 -0.55 8.24 7.91 2wh2Z1 VAL 105 HA 0.03 -0.11 0.45 -0.75 4.13 3.75 2wh2Z1 VAL 105 HB -0.04 -0.05 -0.09 -0.04 2.12 1.90 2wh2Z1 VAL 105 HG13 -0.06 0.02 -0.26 -0.04 0.97 0.64 2wh2Z1 VAL 105 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2wh2Z1 GLY 106 H 0.01 0.01 0.13 -0.55 8.43 8.04 2wh2Z1 GLY 106 HA2 0.00 -0.08 0.31 -0.51 4.01 3.73 2wh2Z1 GLY 106 HA3 0.02 0.41 0.66 -0.51 4.01 4.59 2wh2Z1 THR 107 H 0.01 -0.00 0.10 -0.55 8.28 7.84 2wh2Z1 THR 107 HA -0.01 -0.01 0.39 -0.75 4.39 4.01 2wh2Z1 THR 107 HB -0.01 0.05 0.18 -0.04 4.32 4.50 2wh2Z1 THR 107 HG23 0.00 -0.07 -0.02 -0.04 1.22 1.09 2wh2Z1 PRO 108 HA -0.00 -0.16 0.39 -0.51 4.44 4.15 2wh2Z1 PRO 108 HB2 -0.02 -0.04 -0.03 -0.04 2.28 2.16 2wh2Z1 PRO 108 HB3 -0.01 0.01 -0.46 -0.04 2.02 1.52 2wh2Z1 PRO 108 HG2 -0.03 0.10 -0.22 -0.04 2.03 1.84 2wh2Z1 PRO 108 HG3 -0.05 -0.04 -0.09 -0.04 2.03 1.82 2wh2Z1 PRO 108 HD2 -0.02 -0.08 0.17 -0.04 3.68 3.70 2wh2Z1 PRO 108 HD3 -0.01 0.39 0.17 -0.04 3.65 4.17 2wh2Z1 ALA 109 H -0.01 0.14 -0.14 -0.55 8.40 7.85 2wh2Z1 ALA 109 HA -0.01 0.07 0.28 -0.75 4.34 3.93 2wh2Z1 ALA 109 HB3 -0.01 -0.04 -0.01 -0.04 1.41 1.32 2wh2Z1 GLY 110 H -0.01 -0.07 -0.05 -0.55 8.43 7.76 2wh2Z1 GLY 110 HA2 -0.01 -0.20 0.06 -0.51 4.01 3.35 2wh2Z1 GLY 110 HA3 -0.01 0.10 0.05 -0.51 4.01 3.64 2wh2Z1 VAL 111 H -0.01 -0.23 -0.14 -0.55 8.24 7.31 2wh2Z1 VAL 111 HA -0.01 0.41 0.89 -0.75 4.13 4.68 2wh2Z1 VAL 111 HB -0.01 0.30 -0.08 -0.04 2.12 2.29 2wh2Z1 VAL 111 HG13 -0.00 -0.22 0.09 -0.04 0.97 0.80 2wh2Z1 VAL 111 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 2wh2Z1 ARG 112 H -0.00 0.14 0.14 -0.55 8.46 8.19 2wh2Z1 ARG 112 HA -0.00 0.14 0.41 -0.75 4.34 4.13 2wh2Z1 ARG 112 HB2 -0.00 -0.00 0.16 -0.04 1.90 2.01 2wh2Z1 ARG 112 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 2wh2Z1 ARG 112 HG2 -0.00 0.02 0.06 -0.04 1.67 1.70 2wh2Z1 ARG 112 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.63 2wh2Z1 ARG 112 HD2 -0.00 0.06 0.12 -0.04 3.22 3.36 2wh2Z1 ARG 112 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2wh2Z1 ALA 113 H -0.00 -0.10 -0.19 -0.55 8.40 7.56 2wh2Z1 ALA 113 HA -0.00 0.09 0.34 -0.75 4.34 4.01 2wh2Z1 ALA 113 HB3 -0.00 -0.03 -0.00 -0.04 1.41 1.33 2wh2Z1 GLY 114 H -0.01 0.10 -0.90 -0.55 8.43 7.07 2wh2Z1 GLY 114 HA2 -0.01 0.15 0.22 -0.51 4.01 3.86 2wh2Z1 GLY 114 HA3 -0.01 0.07 0.82 -0.51 4.01 4.38 2wh2Z1 GLY 115 H -0.01 0.09 0.05 -0.55 8.43 8.01 2wh2Z1 GLY 115 HA2 -0.01 0.25 0.26 -0.51 4.01 4.00 2wh2Z1 GLY 115 HA3 -0.01 -0.12 0.14 -0.51 4.01 3.51 2wh2Z1 VAL 116 H -0.02 0.14 0.35 -0.55 8.24 8.16 2wh2Z1 VAL 116 HA -0.03 0.24 0.90 -0.75 4.13 4.49 2wh2Z1 VAL 116 HB -0.02 -0.05 -0.04 -0.04 2.12 1.97 2wh2Z1 VAL 116 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 2wh2Z1 VAL 116 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.62 2wh2Z1 LEU 117 H -0.05 0.18 0.11 -0.55 8.37 8.06 2wh2Z1 LEU 117 HA -0.11 0.18 0.60 -0.75 4.35 4.26 2wh2Z1 LEU 117 HB2 -0.24 0.04 0.06 -0.04 1.64 1.45 2wh2Z1 LEU 117 HB3 -0.11 0.05 0.10 -0.04 1.64 1.65 2wh2Z1 LEU 117 HG -0.10 -0.06 0.26 -0.04 1.64 1.69 2wh2Z1 LEU 117 HD13 -0.08 0.01 0.08 -0.04 0.93 0.90 2wh2Z1 LEU 117 HD23 -0.04 -0.01 0.14 -0.04 0.89 0.94 2wh2Z1 GLN 118 H -0.07 0.85 0.40 -0.55 8.47 9.11 2wh2Z1 GLN 118 HA -0.04 0.05 0.58 -0.75 4.36 4.20 2wh2Z1 GLN 118 HB2 -0.03 0.04 0.02 -0.04 2.15 2.14 2wh2Z1 GLN 118 HB3 -0.02 -0.09 0.23 -0.04 2.02 2.10 2wh2Z1 GLN 118 HG2 -0.00 -0.06 -0.04 -0.04 2.40 2.26 2wh2Z1 GLN 118 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.34 2wh2Z1 GLN 118 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2wh2Z1 GLN 118 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 2wh2Z1 GLU 119 H -0.08 0.40 0.09 -0.55 8.60 8.46 2wh2Z1 GLU 119 HA -0.24 0.15 0.35 -0.75 4.29 3.79 2wh2Z1 GLU 119 HB2 0.13 -0.02 0.15 -0.04 2.09 2.31 2wh2Z1 GLU 119 HB3 -0.23 0.02 0.09 -0.04 1.99 1.83 2wh2Z1 GLU 119 HG2 -0.04 0.03 0.12 -0.04 2.34 2.40 2wh2Z1 GLU 119 HG3 -0.04 -0.03 0.20 -0.04 2.34 2.43 2wh2Z1 ILE 120 H 0.01 0.76 -0.32 -0.55 8.25 8.15 2wh2Z1 ILE 120 HA 0.07 -0.14 0.22 -0.75 4.18 3.58 2wh2Z1 ILE 120 HB 0.08 0.18 -0.01 -0.04 1.89 2.10 2wh2Z1 ILE 120 HG12 0.02 -0.09 -0.03 -0.04 1.49 1.35 2wh2Z1 ILE 120 HG13 0.02 0.11 0.03 -0.04 1.21 1.33 2wh2Z1 ILE 120 HG23 0.06 -0.04 -0.20 -0.04 0.93 0.70 2wh2Z1 ILE 120 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 2wh2Z1 HIS 121 H 0.16 -0.04 0.16 -0.55 8.41 8.14 2wh2Z1 HIS 121 HA 0.11 -0.11 0.40 -0.75 4.63 4.28 2wh2Z1 HIS 121 HB2 0.09 -0.15 -0.45 -0.04 3.26 2.71 2wh2Z1 HIS 121 HB3 0.12 0.24 0.36 -0.04 3.20 3.88 2wh2Z1 HIS 121 HD2 0.17 -0.10 -0.00 -0.04 6.97 6.99 2wh2Z1 HIS 121 HE1 0.10 -0.11 0.08 -0.04 7.75 7.77 2wh2Z1 ARG 122 H 0.21 -0.02 0.10 -0.55 8.46 8.19 2wh2Z1 ARG 122 HA 0.24 0.18 0.32 -0.75 4.34 4.32 2wh2Z1 ARG 122 HB2 0.15 -0.08 0.08 -0.04 1.90 2.01 2wh2Z1 ARG 122 HB3 0.12 -0.02 0.19 -0.04 1.80 2.04 2wh2Z1 ARG 122 HG2 0.18 0.03 0.10 -0.04 1.67 1.95 2wh2Z1 ARG 122 HG3 0.14 0.04 0.09 -0.04 1.67 1.90 2wh2Z1 ARG 122 HD2 0.09 -0.03 0.04 -0.04 3.22 3.28 2wh2Z1 ARG 122 HD3 0.10 -0.04 0.04 -0.04 3.22 3.27 2wh2Z1 ASP 123 H 0.03 0.25 -0.93 -0.55 8.40 7.20 2wh2Z1 ASP 123 HA -0.07 0.15 0.12 -0.75 4.63 4.07 2wh2Z1 ASP 123 HB2 0.13 0.07 -0.37 -0.04 2.71 2.51 2wh2Z1 ASP 123 HB3 -0.01 0.04 0.04 -0.04 2.70 2.72 2wh2Z1 ILE 124 H -0.02 0.79 0.21 -0.55 8.25 8.68 2wh2Z1 ILE 124 HA -0.21 0.01 0.57 -0.75 4.18 3.80 2wh2Z1 ILE 124 HB -0.32 0.13 -0.14 -0.04 1.89 1.51 2wh2Z1 ILE 124 HG12 -0.18 0.22 -0.11 -0.04 1.49 1.39 2wh2Z1 ILE 124 HG13 -0.10 -0.13 0.17 -0.04 1.21 1.11 2wh2Z1 ILE 124 HG23 -0.11 0.02 -0.09 -0.04 0.93 0.71 2wh2Z1 ILE 124 HD13 -0.03 -0.03 -0.01 -0.04 0.88 0.77 2wh2Z1 LEU 125 H -0.61 0.08 0.16 -0.55 8.37 7.45 2wh2Z1 LEU 125 HA -0.56 0.45 0.54 -0.75 4.35 4.02 2wh2Z1 LEU 125 HB2 -1.64 -0.03 -0.01 -0.04 1.64 -0.08 2wh2Z1 LEU 125 HB3 -0.46 -0.02 0.16 -0.04 1.64 1.28 2wh2Z1 LEU 125 HG -0.12 -0.02 -0.23 -0.04 1.64 1.23 2wh2Z1 LEU 125 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.83 2wh2Z1 LEU 125 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.91 2wh2Z1 VAL 126 H -0.11 0.50 0.49 -0.55 8.24 8.57 2wh2Z1 VAL 126 HA -0.06 -0.05 0.67 -0.75 4.13 3.95 2wh2Z1 VAL 126 HB -0.04 0.06 -0.04 -0.04 2.12 2.06 2wh2Z1 VAL 126 HG13 -0.06 0.03 -0.15 -0.04 0.97 0.75 2wh2Z1 VAL 126 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.69 2wh2Z1 LYS 127 H -0.02 0.33 0.21 -0.55 8.42 8.39 2wh2Z1 LYS 127 HA 0.00 0.11 0.43 -0.75 4.32 4.11 2wh2Z1 LYS 127 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 2wh2Z1 LYS 127 HB3 -0.00 -0.02 -0.07 -0.04 1.79 1.65 2wh2Z1 LYS 127 HG2 0.01 0.07 -0.04 -0.04 1.46 1.45 2wh2Z1 LYS 127 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.34 2wh2Z1 LYS 127 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2wh2Z1 LYS 127 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2wh2Z1 LYS 127 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2wh2Z1 LYS 127 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 2wh2Z1 VAL 128 H -0.00 0.37 0.12 -0.55 8.24 8.18 2wh2Z1 VAL 128 HA -0.02 0.09 0.60 -0.75 4.13 4.05 2wh2Z1 VAL 128 HB -0.02 0.01 -0.22 -0.04 2.12 1.85 2wh2Z1 VAL 128 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 2wh2Z1 VAL 128 HG23 -0.03 0.09 0.25 -0.04 0.95 1.22 2wh2Z1 SER 129 H -0.03 0.25 0.25 -0.55 8.46 8.39 2wh2Z1 SER 129 HA -0.03 0.29 0.89 -0.75 4.49 4.90 2wh2Z1 SER 129 HB2 -0.02 0.01 -0.06 -0.04 3.95 3.84 2wh2Z1 SER 129 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.94 2wh2Z1 PRO 130 HA -0.05 0.15 0.26 -0.51 4.44 4.29 2wh2Z1 PRO 130 HB2 -0.04 0.01 0.06 -0.04 2.28 2.26 2wh2Z1 PRO 130 HB3 -0.05 0.04 0.03 -0.04 2.02 1.99 2wh2Z1 PRO 130 HG2 -0.06 0.16 -0.39 -0.04 2.03 1.69 2wh2Z1 PRO 130 HG3 -0.07 0.04 -0.03 -0.04 2.03 1.92 2wh2Z1 PRO 130 HD2 -0.04 0.01 0.22 -0.04 3.68 3.83 2wh2Z1 PRO 130 HD3 -0.04 0.29 0.22 -0.04 3.65 4.08 2wh2Z1 ARG 131 H -0.03 0.03 -0.38 -0.55 8.46 7.52 2wh2Z1 ARG 131 HA -0.03 0.05 0.42 -0.75 4.34 4.03 2wh2Z1 ARG 131 HB2 -0.03 -0.00 0.01 -0.04 1.90 1.84 2wh2Z1 ARG 131 HB3 -0.03 -0.00 0.05 -0.04 1.80 1.77 2wh2Z1 ARG 131 HG2 -0.02 0.01 0.04 -0.04 1.67 1.65 2wh2Z1 ARG 131 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 2wh2Z1 ARG 131 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 2wh2Z1 ARG 131 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 2wh2Z1 ASN 132 H -0.04 0.65 -0.19 -0.55 8.53 8.41 2wh2Z1 ASN 132 HA -0.05 0.07 0.87 -0.75 4.76 4.90 2wh2Z1 ASN 132 HB2 -0.04 0.06 0.16 -0.04 2.88 3.02 2wh2Z1 ASN 132 HB3 -0.04 0.01 0.06 -0.04 2.79 2.78 2wh2Z1 ASN 132 HD21 -0.03 -0.07 -0.01 -0.04 7.03 6.89 2wh2Z1 ASN 132 HD22 -0.03 -0.13 -0.42 -0.04 7.74 7.11 2wh2Z1 ILE 133 H -0.07 0.17 -0.03 -0.55 8.25 7.76 2wh2Z1 ILE 133 HA -0.10 0.23 0.71 -0.75 4.18 4.27 2wh2Z1 ILE 133 HB -0.13 -0.07 0.22 -0.04 1.89 1.87 2wh2Z1 ILE 133 HG12 -0.13 0.02 -0.08 -0.04 1.49 1.26 2wh2Z1 ILE 133 HG13 -0.09 0.10 -0.21 -0.04 1.21 0.98 2wh2Z1 ILE 133 HG23 -0.47 -0.01 0.06 -0.04 0.93 0.47 2wh2Z1 ILE 133 HD13 -0.14 -0.04 0.05 -0.04 0.88 0.71 2wh2Z1 PRO 134 HA -0.14 -0.03 0.34 -0.51 4.44 4.10 2wh2Z1 PRO 134 HB2 -0.08 0.09 0.15 -0.04 2.28 2.40 2wh2Z1 PRO 134 HB3 -0.08 -0.03 0.00 -0.04 2.02 1.88 2wh2Z1 PRO 134 HG2 -0.05 0.05 -0.06 -0.04 2.03 1.93 2wh2Z1 PRO 134 HG3 -0.05 0.04 -0.07 -0.04 2.03 1.91 2wh2Z1 PRO 134 HD2 -0.06 0.28 0.05 -0.04 3.68 3.90 2wh2Z1 PRO 134 HD3 -0.06 0.03 -0.48 -0.04 3.65 3.10 2wh2Z1 GLU 135 H -0.14 0.51 0.52 -0.55 8.60 8.94 2wh2Z1 GLU 135 HA -0.01 0.05 0.33 -0.75 4.29 3.91 2wh2Z1 GLU 135 HB2 -0.15 0.03 0.19 -0.04 2.09 2.12 2wh2Z1 GLU 135 HB3 -0.66 -0.09 0.05 -0.04 1.99 1.25 2wh2Z1 GLU 135 HG2 0.06 0.02 -0.10 -0.04 2.34 2.28 2wh2Z1 GLU 135 HG3 0.05 0.01 0.06 -0.04 2.34 2.42 2wh2Z1 PHE 136 H -0.54 0.12 -0.12 -0.55 8.34 7.25 2wh2Z1 PHE 136 HA -0.08 0.13 0.52 -0.75 4.62 4.44 2wh2Z1 PHE 136 HB2 -0.10 -0.16 0.18 -0.04 3.15 3.03 2wh2Z1 PHE 136 HB3 -0.06 0.08 -0.04 -0.04 3.06 2.99 2wh2Z1 PHE 136 HD2 -0.04 0.07 -0.43 -0.04 7.28 6.84 2wh2Z1 PHE 136 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.18 2wh2Z1 PHE 136 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.16 2wh2Z1 ILE 137 H 0.16 0.17 0.16 -0.55 8.25 8.19 2wh2Z1 ILE 137 HA 0.16 0.10 0.66 -0.75 4.18 4.35 2wh2Z1 ILE 137 HB -0.03 0.10 -0.04 -0.04 1.89 1.89 2wh2Z1 ILE 137 HG12 0.01 0.04 0.16 -0.04 1.49 1.66 2wh2Z1 ILE 137 HG13 0.01 0.05 -0.64 -0.04 1.21 0.59 2wh2Z1 ILE 137 HG23 -0.01 0.03 0.11 -0.04 0.93 1.02 2wh2Z1 ILE 137 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2wh2Z1 GLU 138 H 0.02 0.10 0.22 -0.55 8.60 8.39 2wh2Z1 GLU 138 HA -0.10 0.48 1.23 -0.75 4.29 5.15 2wh2Z1 GLU 138 HB2 0.01 -0.07 0.12 -0.04 2.09 2.11 2wh2Z1 GLU 138 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2wh2Z1 GLU 138 HG2 0.05 -0.05 -0.21 -0.04 2.34 2.09 2wh2Z1 GLU 138 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.22 2wh2Z1 VAL 139 H -0.05 0.44 0.11 -0.55 8.24 8.20 2wh2Z1 VAL 139 HA 0.04 0.01 0.56 -0.75 4.13 3.99 2wh2Z1 VAL 139 HB 0.05 0.03 -0.04 -0.04 2.12 2.12 2wh2Z1 VAL 139 HG13 0.24 -0.01 -0.13 -0.04 0.97 1.03 2wh2Z1 VAL 139 HG23 -0.02 0.00 -0.40 -0.04 0.95 0.50 2wh2Z1 ASP 140 H 0.02 0.01 0.11 -0.55 8.40 7.99 2wh2Z1 ASP 140 HA 0.04 0.91 0.64 -0.75 4.63 5.47 2wh2Z1 ASP 140 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 2wh2Z1 ASP 140 HB3 0.01 -0.06 0.15 -0.04 2.70 2.76 2wh2Z1 VAL 141 H 0.04 -0.03 -0.16 -0.55 8.24 7.55 2wh2Z1 VAL 141 HA 0.02 -0.22 0.34 -0.75 4.13 3.52 2wh2Z1 VAL 141 HB 0.06 0.02 -0.12 -0.04 2.12 2.03 2wh2Z1 VAL 141 HG13 0.03 0.08 -0.27 -0.04 0.97 0.77 2wh2Z1 VAL 141 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.75 2wh2Z1 SER 142 H 0.01 -0.44 0.17 -0.55 8.46 7.66 2wh2Z1 SER 142 HA -0.00 0.02 0.47 -0.75 4.49 4.23 2wh2Z1 SER 142 HB2 0.00 -0.10 -0.22 -0.04 3.95 3.59 2wh2Z1 SER 142 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 2wh2Z1 GLY 143 H 0.00 -0.32 0.21 -0.55 8.43 7.78 2wh2Z1 GLY 143 HA2 -0.00 0.25 0.77 -0.51 4.01 4.51 2wh2Z1 GLY 143 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 2wh2Z1 LEU 144 H -0.00 -0.11 0.01 -0.55 8.37 7.72 2wh2Z1 LEU 144 HA -0.00 0.09 0.67 -0.75 4.35 4.35 2wh2Z1 LEU 144 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.62 2wh2Z1 LEU 144 HB3 -0.00 0.18 -0.18 -0.04 1.64 1.60 2wh2Z1 LEU 144 HG -0.00 0.02 -0.07 -0.04 1.64 1.55 2wh2Z1 LEU 144 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 2wh2Z1 LEU 144 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.67 2wh2Z1 GLU 145 H -0.00 0.09 -0.01 -0.55 8.60 8.13 2wh2Z1 GLU 145 HA -0.01 0.09 0.51 -0.75 4.29 4.13 2wh2Z1 GLU 145 HB2 -0.00 0.11 0.06 -0.04 2.09 2.21 2wh2Z1 GLU 145 HB3 -0.00 -0.13 0.16 -0.04 1.99 1.98 2wh2Z1 GLU 145 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 2wh2Z1 GLU 145 HG3 -0.00 0.07 0.05 -0.04 2.34 2.42 2wh2Z1 ILE 146 H -0.00 0.03 0.08 -0.55 8.25 7.81 2wh2Z1 ILE 146 HA -0.01 0.21 0.44 -0.75 4.18 4.06 2wh2Z1 ILE 146 HB -0.00 0.13 -0.05 -0.04 1.89 1.92 2wh2Z1 ILE 146 HG12 -0.00 -0.11 0.19 -0.04 1.49 1.52 2wh2Z1 ILE 146 HG13 -0.00 -0.29 0.20 -0.04 1.21 1.08 2wh2Z1 ILE 146 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2wh2Z1 ILE 146 HD13 -0.00 0.03 0.02 -0.04 0.88 0.88 2wh2Z1 GLY 147 H 0.00 -0.00 0.11 -0.55 8.43 7.99 2wh2Z1 GLY 147 HA2 0.01 0.12 0.39 -0.51 4.01 4.01 2wh2Z1 GLY 147 HA3 0.01 -0.05 0.34 -0.51 4.01 3.80 2wh2Z1 ASP 148 H 0.00 -0.18 -0.75 -0.55 8.40 6.93 2wh2Z1 ASP 148 HA 0.02 0.15 0.56 -0.75 4.63 4.61 2wh2Z1 ASP 148 HB2 0.00 -0.09 -0.12 -0.04 2.71 2.46 2wh2Z1 ASP 148 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 2wh2Z1 SER 149 H 0.02 0.11 0.07 -0.55 8.46 8.11 2wh2Z1 SER 149 HA 0.03 -0.00 0.48 -0.75 4.49 4.25 2wh2Z1 SER 149 HB2 0.05 0.14 0.22 -0.04 3.95 4.32 2wh2Z1 SER 149 HB3 0.10 -0.10 -0.12 -0.04 3.93 3.76 2wh2Z1 LEU 150 H 0.03 0.17 0.10 -0.55 8.37 8.11 2wh2Z1 LEU 150 HA -0.20 0.09 0.70 -0.75 4.35 4.18 2wh2Z1 LEU 150 HB2 -0.05 -0.00 0.04 -0.04 1.64 1.58 2wh2Z1 LEU 150 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.48 2wh2Z1 LEU 150 HG 0.03 -0.06 -0.07 -0.04 1.64 1.50 2wh2Z1 LEU 150 HD13 0.04 0.01 -0.06 -0.04 0.93 0.89 2wh2Z1 LEU 150 HD23 0.09 0.04 -0.46 -0.04 0.89 0.51 2wh2Z1 HIS 151 H -0.23 0.07 -0.11 -0.55 8.41 7.59 2wh2Z1 HIS 151 HA 0.06 0.13 0.41 -0.75 4.63 4.48 2wh2Z1 HIS 151 HB2 0.06 0.42 -0.15 -0.04 3.26 3.55 2wh2Z1 HIS 151 HB3 0.05 0.12 0.12 -0.04 3.20 3.44 2wh2Z1 HIS 151 HD2 0.03 0.14 -0.41 -0.04 6.97 6.69 2wh2Z1 HIS 151 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 2wh2Z1 ALA 152 H 0.83 0.13 -0.19 -0.55 8.40 8.62 2wh2Z1 ALA 152 HA 0.15 -0.14 0.04 -0.75 4.34 3.63 2wh2Z1 ALA 152 HB3 0.17 0.05 -0.00 -0.04 1.41 1.58 2wh2Z1 SER 153 H 0.04 0.18 0.03 -0.55 8.46 8.16 2wh2Z1 SER 153 HA 0.02 0.09 0.73 -0.75 4.49 4.58 2wh2Z1 SER 153 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 2wh2Z1 SER 153 HB3 0.01 -0.02 0.25 -0.04 3.93 4.13 2wh2Z1 ASP 154 H 0.01 0.09 0.16 -0.55 8.40 8.11 2wh2Z1 ASP 154 HA -0.01 0.09 0.56 -0.75 4.63 4.51 2wh2Z1 ASP 154 HB2 0.01 0.22 -0.33 -0.04 2.71 2.56 2wh2Z1 ASP 154 HB3 0.00 -0.00 -0.01 -0.04 2.70 2.65 2wh2Z1 LEU 155 H 0.01 -0.10 0.22 -0.55 8.37 7.95 2wh2Z1 LEU 155 HA 0.00 0.33 0.96 -0.75 4.35 4.89 2wh2Z1 LEU 155 HB2 -0.01 -0.04 -0.02 -0.04 1.64 1.54 2wh2Z1 LEU 155 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 2wh2Z1 LEU 155 HG 0.01 0.07 -0.12 -0.04 1.64 1.56 2wh2Z1 LEU 155 HD13 0.02 -0.10 0.06 -0.04 0.93 0.87 2wh2Z1 LEU 155 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 2wh2Z1 LYS 156 H 0.00 0.22 0.20 -0.55 8.42 8.29 2wh2Z1 LYS 156 HA 0.00 0.12 0.93 -0.75 4.32 4.62 2wh2Z1 LYS 156 HB2 0.01 -0.03 0.18 -0.04 1.87 2.00 2wh2Z1 LYS 156 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 2wh2Z1 LYS 156 HG2 0.00 0.03 -0.06 -0.04 1.46 1.39 2wh2Z1 LYS 156 HG3 0.01 0.01 -0.14 -0.04 1.46 1.29 2wh2Z1 LYS 156 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2wh2Z1 LYS 156 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2wh2Z1 LYS 156 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2wh2Z1 LYS 156 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2wh2Z1 LEU 157 H -0.00 0.12 0.09 -0.55 8.37 8.03 2wh2Z1 LEU 157 HA -0.01 0.20 0.71 -0.75 4.35 4.50 2wh2Z1 LEU 157 HB2 -0.01 -0.13 0.27 -0.04 1.64 1.73 2wh2Z1 LEU 157 HB3 -0.01 0.45 0.26 -0.04 1.64 2.29 2wh2Z1 LEU 157 HG -0.00 -0.05 -0.03 -0.04 1.64 1.51 2wh2Z1 LEU 157 HD13 -0.00 -0.04 0.12 -0.04 0.93 0.96 2wh2Z1 LEU 157 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 2wh2Z1 PRO 158 HA -0.01 0.01 0.33 -0.51 4.44 4.27 2wh2Z1 PRO 158 HB2 -0.03 0.06 -0.01 -0.04 2.28 2.26 2wh2Z1 PRO 158 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 2wh2Z1 PRO 158 HG2 -0.03 0.01 -0.07 -0.04 2.03 1.90 2wh2Z1 PRO 158 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 2wh2Z1 PRO 158 HD2 -0.02 0.11 0.38 -0.04 3.68 4.11 2wh2Z1 PRO 158 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 2wh2Z1 PRO 159 HA -0.01 -0.02 0.50 -0.51 4.44 4.39 2wh2Z1 PRO 159 HB2 -0.02 0.02 0.18 -0.04 2.28 2.43 2wh2Z1 PRO 159 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 2wh2Z1 PRO 159 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2wh2Z1 PRO 159 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 2wh2Z1 PRO 159 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 2wh2Z1 PRO 159 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 2wh2Z1 GLY 160 H -0.01 0.08 0.25 -0.55 8.43 8.21 2wh2Z1 GLY 160 HA2 -0.02 -0.07 0.31 -0.51 4.01 3.73 2wh2Z1 GLY 160 HA3 -0.02 0.16 0.87 -0.51 4.01 4.51 2wh2Z1 VAL 161 H -0.02 0.22 0.06 -0.55 8.24 7.95 2wh2Z1 VAL 161 HA -0.02 0.33 0.87 -0.75 4.13 4.56 2wh2Z1 VAL 161 HB -0.02 0.04 -0.00 -0.04 2.12 2.09 2wh2Z1 VAL 161 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 2wh2Z1 VAL 161 HG23 -0.04 0.00 -0.31 -0.04 0.95 0.57 2wh2Z1 GLU 162 H -0.02 0.43 0.18 -0.55 8.60 8.64 2wh2Z1 GLU 162 HA -0.01 0.20 1.06 -0.75 4.29 4.79 2wh2Z1 GLU 162 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 2wh2Z1 GLU 162 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2wh2Z1 GLU 162 HG2 -0.00 0.17 -0.13 -0.04 2.34 2.34 2wh2Z1 GLU 162 HG3 -0.00 -0.08 0.14 -0.04 2.34 2.36 2wh2Z1 LEU 163 H -0.01 0.10 0.17 -0.55 8.37 8.09 2wh2Z1 LEU 163 HA -0.03 0.21 0.59 -0.75 4.35 4.37 2wh2Z1 LEU 163 HB2 -0.01 0.01 0.13 -0.04 1.64 1.74 2wh2Z1 LEU 163 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 2wh2Z1 LEU 163 HG -0.01 -0.04 -0.06 -0.04 1.64 1.50 2wh2Z1 LEU 163 HD13 -0.03 0.04 -0.06 -0.04 0.93 0.85 2wh2Z1 LEU 163 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2wh2Z1 ALA 164 H -0.04 0.45 0.19 -0.55 8.40 8.45 2wh2Z1 ALA 164 HA -0.00 0.15 0.82 -0.75 4.34 4.56 2wh2Z1 ALA 164 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2wh2Z1 VAL 165 H 0.01 0.23 -0.25 -0.55 8.24 7.68 2wh2Z1 VAL 165 HA 0.03 0.17 0.64 -0.75 4.13 4.21 2wh2Z1 VAL 165 HB 0.03 0.03 0.05 -0.04 2.12 2.19 2wh2Z1 VAL 165 HG13 0.05 -0.17 0.24 -0.04 0.97 1.05 2wh2Z1 VAL 165 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 2wh2Z1 SER 166 H 0.03 -0.10 0.21 -0.55 8.46 8.06 2wh2Z1 SER 166 HA 0.02 0.26 0.93 -0.75 4.49 4.95 2wh2Z1 SER 166 HB2 0.02 0.09 -0.07 -0.04 3.95 3.95 2wh2Z1 SER 166 HB3 0.02 0.06 -0.06 -0.04 3.93 3.91 2wh2Z1 PRO 167 HA 0.04 -0.45 0.51 -0.51 4.44 4.03 2wh2Z1 PRO 167 HB2 0.07 0.15 -0.02 -0.04 2.28 2.44 2wh2Z1 PRO 167 HB3 0.04 0.06 -0.00 -0.04 2.02 2.08 2wh2Z1 PRO 167 HG2 0.07 -0.16 0.02 -0.04 2.03 1.91 2wh2Z1 PRO 167 HG3 0.04 0.13 -0.19 -0.04 2.03 1.97 2wh2Z1 PRO 167 HD2 0.04 0.11 0.48 -0.04 3.68 4.26 2wh2Z1 PRO 167 HD3 0.03 0.19 -0.15 -0.04 3.65 3.68 2wh2Z1 GLU 168 H 0.05 -0.23 0.25 -0.55 8.60 8.13 2wh2Z1 GLU 168 HA 0.11 0.16 0.67 -0.75 4.29 4.48 2wh2Z1 GLU 168 HB2 0.01 -0.06 -0.08 -0.04 2.09 1.92 2wh2Z1 GLU 168 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.89 2wh2Z1 GLU 168 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 2wh2Z1 GLU 168 HG3 0.05 0.01 0.11 -0.04 2.34 2.46 2wh2Z1 GLU 169 H 0.04 -0.30 0.19 -0.55 8.60 7.99 2wh2Z1 GLU 169 HA -0.01 0.05 0.37 -0.75 4.29 3.94 2wh2Z1 GLU 169 HB2 0.07 0.00 0.13 -0.04 2.09 2.26 2wh2Z1 GLU 169 HB3 0.12 -0.05 0.17 -0.04 1.99 2.20 2wh2Z1 GLU 169 HG2 0.47 0.08 -0.02 -0.04 2.34 2.82 2wh2Z1 GLU 169 HG3 0.24 0.03 -0.39 -0.04 2.34 2.18 2wh2Z1 THR 170 H -0.12 0.10 0.21 -0.55 8.28 7.92 2wh2Z1 THR 170 HA 0.06 0.01 0.41 -0.75 4.39 4.13 2wh2Z1 THR 170 HB 0.01 0.11 0.08 -0.04 4.32 4.48 2wh2Z1 THR 170 HG23 -0.58 0.00 0.07 -0.04 1.22 0.67 2wh2Z1 ILE 171 H 0.20 0.41 0.33 -0.55 8.25 8.65 2wh2Z1 ILE 171 HA 0.23 -0.01 0.16 -0.75 4.18 3.81 2wh2Z1 ILE 171 HB 0.15 0.09 0.14 -0.04 1.89 2.22 2wh2Z1 ILE 171 HG12 0.17 -0.14 -0.01 -0.04 1.49 1.47 2wh2Z1 ILE 171 HG13 0.19 0.06 -0.47 -0.04 1.21 0.95 2wh2Z1 ILE 171 HG23 0.14 -0.01 0.05 -0.04 0.93 1.07 2wh2Z1 ILE 171 HD13 0.11 -0.00 -0.13 -0.04 0.88 0.82 2wh2Z1 ALA 172 H 0.12 0.20 -0.63 -0.55 8.40 7.55 2wh2Z1 ALA 172 HA 0.03 0.04 0.57 -0.75 4.34 4.21 2wh2Z1 ALA 172 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 2wh2Z1 ALA 173 H -0.04 0.50 0.36 -0.55 8.40 8.66 2wh2Z1 ALA 173 HA 0.01 0.04 0.61 -0.75 4.34 4.24 2wh2Z1 ALA 173 HB3 0.02 0.04 0.04 -0.04 1.41 1.48 2wh2Z1 VAL 174 H -0.01 0.49 0.31 -0.55 8.24 8.48 2wh2Z1 VAL 174 HA -0.04 0.43 1.26 -0.75 4.13 5.03 2wh2Z1 VAL 174 HB -0.02 0.33 0.18 -0.04 2.12 2.57 2wh2Z1 VAL 174 HG13 -0.02 -0.08 -0.27 -0.04 0.97 0.56 2wh2Z1 VAL 174 HG23 -0.04 -0.03 -0.30 -0.04 0.95 0.54 2wh2Z1 VAL 175 H -0.02 0.32 0.37 -0.55 8.24 8.36 2wh2Z1 VAL 175 HA -0.01 0.21 0.95 -0.75 4.13 4.53 2wh2Z1 VAL 175 HB -0.01 0.10 0.04 -0.04 2.12 2.22 2wh2Z1 VAL 175 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 2wh2Z1 VAL 175 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.85 2wh2Z1 PRO 176 HA -0.01 -0.03 0.50 -0.51 4.44 4.39 2wh2Z1 PRO 176 HB2 -0.00 0.15 -0.02 -0.04 2.28 2.36 2wh2Z1 PRO 176 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.03 2wh2Z1 PRO 176 HG2 -0.00 0.08 0.11 -0.04 2.03 2.17 2wh2Z1 PRO 176 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 2wh2Z1 PRO 176 HD2 -0.00 0.13 0.28 -0.04 3.68 4.05 2wh2Z1 PRO 176 HD3 -0.00 0.08 0.14 -0.04 3.65 3.82 2wh2Z1 PRO 177 HA -0.01 0.09 0.37 -0.51 4.44 4.39 2wh2Z1 PRO 177 HB2 -0.00 -0.10 0.22 -0.04 2.28 2.35 2wh2Z1 PRO 177 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 2wh2Z1 PRO 177 HG2 -0.00 0.11 0.03 -0.04 2.03 2.13 2wh2Z1 PRO 177 HG3 -0.00 0.19 0.21 -0.04 2.03 2.38 2wh2Z1 PRO 177 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 2wh2Z1 PRO 177 HD3 -0.01 -0.46 0.31 -0.04 3.65 3.45 2wh2Z1 GLU 178 H -0.00 0.09 0.05 -0.55 8.60 8.19 2wh2Z1 GLU 178 HA -0.00 0.16 0.74 -0.75 4.29 4.43 2wh2Z1 GLU 178 HB2 -0.00 -0.07 0.05 -0.04 2.09 2.02 2wh2Z1 GLU 178 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2wh2Z1 GLU 178 HG2 -0.00 -0.13 -0.35 -0.04 2.34 1.81 2wh2Z1 GLU 178 HG3 -0.00 -0.05 -0.08 -0.04 2.34 2.16