============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 28 1.000 91.121 10.884 53.931 -99.200 -91.000 TYR 60 0.840 84.670 2.961 40.783 -99.200 -91.000 TYR 65 0.840 102.886 11.671 42.503 -99.200 -91.000 HIS 71 0.900 107.890 4.161 46.600 -99.200 -91.000 HIS 76 0.900 100.180 -9.254 46.473 -99.200 -91.000 TYR 94 0.840 91.095 8.544 42.695 -99.200 -91.000 HIS 95 0.900 98.611 13.247 45.792 -99.200 -91.000 TYR 101 0.840 95.100 1.341 56.318 -99.200 -91.000 TYR 116 0.840 105.359 15.114 51.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huwL1 PRO 2 HA -0.00 -0.05 0.15 -0.51 4.44 4.03 3huwL1 PRO 2 HB2 -0.00 -0.03 0.07 -0.04 2.28 2.29 3huwL1 PRO 2 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.97 3huwL1 PRO 2 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 3huwL1 PRO 2 HG3 -0.00 0.02 0.00 -0.04 2.03 2.01 3huwL1 PRO 2 HD2 -0.00 -0.01 -0.05 -0.04 3.68 3.58 3huwL1 PRO 2 HD3 -0.00 0.02 -0.01 -0.04 3.65 3.61 3huwL1 THR 3 H -0.00 0.12 0.07 -0.55 8.28 7.91 3huwL1 THR 3 HA -0.00 0.05 0.32 -0.75 4.39 4.00 3huwL1 THR 3 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 3huwL1 THR 3 HG23 -0.00 0.03 0.10 -0.04 1.22 1.31 3huwL1 ILE 4 H -0.00 0.13 0.15 -0.55 8.25 7.98 3huwL1 ILE 4 HA -0.00 0.11 0.39 -0.75 4.18 3.93 3huwL1 ILE 4 HB -0.00 -0.09 0.16 -0.04 1.89 1.92 3huwL1 ILE 4 HG12 -0.00 -0.03 0.12 -0.04 1.49 1.54 3huwL1 ILE 4 HG13 -0.00 0.03 0.06 -0.04 1.21 1.26 3huwL1 ILE 4 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.75 3huwL1 ILE 4 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 3huwL1 ASN 5 H -0.00 0.05 -0.19 -0.55 8.53 7.85 3huwL1 ASN 5 HA -0.00 0.06 0.34 -0.75 4.76 4.41 3huwL1 ASN 5 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.91 3huwL1 ASN 5 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 3huwL1 ASN 5 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 3huwL1 ASN 5 HD22 -0.00 -0.01 -0.11 -0.04 7.74 7.58 3huwL1 GLN 6 H -0.00 0.18 -0.26 -0.55 8.47 7.84 3huwL1 GLN 6 HA -0.00 -0.05 0.35 -0.75 4.36 3.90 3huwL1 GLN 6 HB2 -0.00 0.26 -0.21 -0.04 2.15 2.16 3huwL1 GLN 6 HB3 -0.00 -0.02 -0.07 -0.04 2.02 1.90 3huwL1 GLN 6 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 3huwL1 GLN 6 HG3 -0.00 -0.07 -0.03 -0.04 2.39 2.25 3huwL1 GLN 6 HE21 -0.00 0.04 0.01 -0.04 6.97 6.98 3huwL1 GLN 6 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 3huwL1 LEU 7 H -0.00 0.47 -0.15 -0.55 8.37 8.14 3huwL1 LEU 7 HA -0.00 -0.10 0.38 -0.75 4.35 3.87 3huwL1 LEU 7 HB2 -0.00 0.13 0.09 -0.04 1.64 1.82 3huwL1 LEU 7 HB3 -0.00 -0.08 0.05 -0.04 1.64 1.57 3huwL1 LEU 7 HG -0.00 0.23 0.02 -0.04 1.64 1.84 3huwL1 LEU 7 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.84 3huwL1 LEU 7 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 3huwL1 VAL 8 H -0.00 0.45 -0.37 -0.55 8.24 7.77 3huwL1 VAL 8 HA -0.00 -0.00 0.42 -0.75 4.13 3.79 3huwL1 VAL 8 HB -0.00 0.15 0.24 -0.04 2.12 2.47 3huwL1 VAL 8 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 3huwL1 VAL 8 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 3huwL1 ARG 9 H -0.00 0.32 0.04 -0.55 8.46 8.27 3huwL1 ARG 9 HA -0.00 0.03 0.45 -0.75 4.34 4.06 3huwL1 ARG 9 HB2 -0.00 -0.06 0.20 -0.04 1.90 2.01 3huwL1 ARG 9 HB3 0.00 -0.01 0.00 -0.04 1.80 1.75 3huwL1 ARG 9 HG2 -0.00 0.00 0.00 -0.04 1.67 1.63 3huwL1 ARG 9 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.64 3huwL1 ARG 9 HD2 0.00 0.02 -0.01 -0.04 3.22 3.18 3huwL1 ARG 9 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 3huwL1 LYS 10 H -0.00 0.33 0.17 -0.55 8.42 8.37 3huwL1 LYS 10 HA 0.00 0.03 0.56 -0.75 4.32 4.16 3huwL1 LYS 10 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.89 3huwL1 LYS 10 HB3 -0.00 0.10 -0.05 -0.04 1.79 1.81 3huwL1 LYS 10 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 3huwL1 LYS 10 HG3 0.00 0.02 0.04 -0.04 1.46 1.47 3huwL1 LYS 10 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.54 3huwL1 LYS 10 HD3 0.00 -0.05 0.03 -0.04 1.68 1.63 3huwL1 LYS 10 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3huwL1 LYS 10 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3huwL1 GLY 11 H -0.00 0.02 -0.01 -0.55 8.43 7.90 3huwL1 GLY 11 HA2 -0.00 0.05 0.48 -0.51 4.01 4.03 3huwL1 GLY 11 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 3huwL1 ARG 12 H -0.00 0.10 0.14 -0.55 8.46 8.14 3huwL1 ARG 12 HA -0.00 0.06 0.62 -0.75 4.34 4.26 3huwL1 ARG 12 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 3huwL1 ARG 12 HB3 -0.00 0.05 -0.07 -0.04 1.80 1.74 3huwL1 ARG 12 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.59 3huwL1 ARG 12 HG3 -0.00 -0.01 0.00 -0.04 1.67 1.62 3huwL1 ARG 12 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 3huwL1 ARG 12 HD3 -0.00 0.06 -0.06 -0.04 3.22 3.18 3huwL1 GLU 13 H -0.00 0.11 0.17 -0.55 8.60 8.33 3huwL1 GLU 13 HA -0.00 0.06 0.63 -0.75 4.29 4.22 3huwL1 GLU 13 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 3huwL1 GLU 13 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 3huwL1 GLU 13 HG2 -0.00 0.36 -0.20 -0.04 2.34 2.46 3huwL1 GLU 13 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 3huwL1 LYS 14 H -0.00 0.09 0.14 -0.55 8.42 8.10 3huwL1 LYS 14 HA -0.00 0.05 0.30 -0.75 4.32 3.92 3huwL1 LYS 14 HB2 -0.00 0.05 0.14 -0.04 1.87 2.02 3huwL1 LYS 14 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 3huwL1 LYS 14 HG2 -0.00 0.07 0.05 -0.04 1.46 1.53 3huwL1 LYS 14 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 3huwL1 LYS 14 HD2 -0.00 -0.24 0.16 -0.04 1.69 1.57 3huwL1 LYS 14 HD3 -0.00 0.15 0.14 -0.04 1.68 1.93 3huwL1 LYS 14 HE2 -0.00 0.06 0.02 -0.04 2.99 3.02 3huwL1 LYS 14 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 3huwL1 VAL 15 H -0.00 -0.03 0.12 -0.55 8.24 7.78 3huwL1 VAL 15 HA -0.00 0.35 1.07 -0.75 4.13 4.80 3huwL1 VAL 15 HB -0.00 0.05 -0.09 -0.04 2.12 2.03 3huwL1 VAL 15 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 3huwL1 VAL 15 HG23 -0.00 -0.03 0.03 -0.04 0.95 0.91 3huwL1 ARG 16 H -0.00 -0.02 0.08 -0.55 8.46 7.97 3huwL1 ARG 16 HA -0.00 -0.03 0.38 -0.75 4.34 3.93 3huwL1 ARG 16 HB2 0.00 -0.06 -0.08 -0.04 1.90 1.72 3huwL1 ARG 16 HB3 0.00 0.35 -0.07 -0.04 1.80 2.03 3huwL1 ARG 16 HG2 0.00 0.01 -0.14 -0.04 1.67 1.50 3huwL1 ARG 16 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.55 3huwL1 ARG 16 HD2 0.00 0.05 -0.02 -0.04 3.22 3.21 3huwL1 ARG 16 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.12 3huwL1 LYS 17 H -0.00 0.05 0.08 -0.55 8.42 7.99 3huwL1 LYS 17 HA -0.00 0.20 0.70 -0.75 4.32 4.46 3huwL1 LYS 17 HB2 -0.01 0.06 0.01 -0.04 1.87 1.89 3huwL1 LYS 17 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.70 3huwL1 LYS 17 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.39 3huwL1 LYS 17 HG3 -0.01 0.04 -0.27 -0.04 1.46 1.18 3huwL1 LYS 17 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 3huwL1 LYS 17 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 3huwL1 LYS 17 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3huwL1 LYS 17 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 3huwL1 LYS 18 H -0.00 0.14 0.13 -0.55 8.42 8.13 3huwL1 LYS 18 HA 0.00 0.04 0.55 -0.75 4.32 4.16 3huwL1 LYS 18 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.94 3huwL1 LYS 18 HB3 0.00 0.12 -0.04 -0.04 1.79 1.83 3huwL1 LYS 18 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 3huwL1 LYS 18 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 3huwL1 LYS 18 HD2 0.00 -0.04 -0.15 -0.04 1.69 1.47 3huwL1 LYS 18 HD3 0.00 -0.01 0.07 -0.04 1.68 1.70 3huwL1 LYS 18 HE2 0.00 0.11 0.02 -0.04 2.99 3.08 3huwL1 LYS 18 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 3huwL1 SER 19 H 0.00 0.10 0.17 -0.55 8.46 8.18 3huwL1 SER 19 HA -0.02 0.09 0.44 -0.75 4.49 4.25 3huwL1 SER 19 HB2 -0.01 0.07 0.09 -0.04 3.95 4.07 3huwL1 SER 19 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 3huwL1 LYS 20 H -0.04 0.15 0.15 -0.55 8.42 8.13 3huwL1 LYS 20 HA -0.03 0.23 0.84 -0.75 4.32 4.61 3huwL1 LYS 20 HB2 -0.08 -0.00 0.05 -0.04 1.87 1.80 3huwL1 LYS 20 HB3 -0.06 -0.01 0.18 -0.04 1.79 1.86 3huwL1 LYS 20 HG2 -0.03 0.06 -0.07 -0.04 1.46 1.38 3huwL1 LYS 20 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 3huwL1 LYS 20 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 3huwL1 LYS 20 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 3huwL1 LYS 20 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 3huwL1 LYS 20 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 3huwL1 VAL 21 H -0.04 -0.01 -0.19 -0.55 8.24 7.45 3huwL1 VAL 21 HA -0.13 0.34 0.97 -0.75 4.13 4.56 3huwL1 VAL 21 HB -0.06 -0.01 0.17 -0.04 2.12 2.18 3huwL1 VAL 21 HG13 -0.10 -0.00 -0.08 -0.04 0.97 0.75 3huwL1 VAL 21 HG23 -0.15 0.02 -0.20 -0.04 0.95 0.57 3huwL1 PRO 22 HA -0.05 0.05 0.54 -0.51 4.44 4.47 3huwL1 PRO 22 HB2 0.01 0.03 0.12 -0.04 2.28 2.40 3huwL1 PRO 22 HB3 0.09 0.03 0.12 -0.04 2.02 2.22 3huwL1 PRO 22 HG2 0.14 0.07 -0.03 -0.04 2.03 2.17 3huwL1 PRO 22 HG3 0.08 0.03 -0.10 -0.04 2.03 2.00 3huwL1 PRO 22 HD2 0.21 0.15 -0.03 -0.04 3.68 3.97 3huwL1 PRO 22 HD3 0.05 0.12 -0.37 -0.04 3.65 3.41 3huwL1 ALA 23 H 0.01 0.80 -0.61 -0.55 8.40 8.06 3huwL1 ALA 23 HA -0.09 0.03 0.45 -0.75 4.34 3.98 3huwL1 ALA 23 HB3 0.12 0.02 -0.11 -0.04 1.41 1.40 3huwL1 LEU 24 H -0.13 -0.12 -0.43 -0.55 8.37 7.15 3huwL1 LEU 24 HA -0.05 -0.03 0.30 -0.75 4.35 3.81 3huwL1 LEU 24 HB2 -0.07 0.19 -0.19 -0.04 1.64 1.53 3huwL1 LEU 24 HB3 -0.01 -0.11 0.12 -0.04 1.64 1.59 3huwL1 LEU 24 HG 0.03 0.09 -0.04 -0.04 1.64 1.68 3huwL1 LEU 24 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.81 3huwL1 LEU 24 HD23 -0.81 -0.05 -0.44 -0.04 0.89 -0.44 3huwL1 LYS 25 H -0.01 0.12 0.13 -0.55 8.42 8.12 3huwL1 LYS 25 HA -0.01 0.03 0.33 -0.75 4.32 3.92 3huwL1 LYS 25 HB2 -0.01 0.14 -0.10 -0.04 1.87 1.86 3huwL1 LYS 25 HB3 -0.01 0.02 0.23 -0.04 1.79 1.99 3huwL1 LYS 25 HG2 0.01 0.00 0.10 -0.04 1.46 1.53 3huwL1 LYS 25 HG3 0.01 -0.05 0.08 -0.04 1.46 1.45 3huwL1 LYS 25 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 3huwL1 LYS 25 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 3huwL1 LYS 25 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3huwL1 LYS 25 HE3 0.01 0.08 -0.03 -0.04 2.99 3.00 3huwL1 GLY 26 H -0.03 -0.01 -0.94 -0.55 8.43 6.90 3huwL1 GLY 26 HA2 -0.05 -0.05 0.24 -0.51 4.01 3.65 3huwL1 GLY 26 HA3 -0.04 0.01 0.40 -0.51 4.01 3.87 3huwL1 ALA 27 H -0.03 -0.02 -1.37 -0.55 8.40 6.43 3huwL1 ALA 27 HA -0.05 -0.03 0.33 -0.75 4.34 3.83 3huwL1 ALA 27 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 3huwL1 PRO 28 HA -0.40 0.10 0.56 -0.51 4.44 4.20 3huwL1 PRO 28 HB2 -0.84 -0.02 0.07 -0.04 2.28 1.45 3huwL1 PRO 28 HB3 -0.62 -0.01 0.13 -0.04 2.02 1.48 3huwL1 PRO 28 HG2 -0.11 -0.02 0.10 -0.04 2.03 1.95 3huwL1 PRO 28 HG3 -0.17 0.05 0.08 -0.04 2.03 1.95 3huwL1 PRO 28 HD2 -0.08 0.06 0.24 -0.04 3.68 3.85 3huwL1 PRO 28 HD3 -0.08 0.07 0.18 -0.04 3.65 3.78 3huwL1 PHE 29 H -0.11 0.16 -0.03 -0.55 8.34 7.80 3huwL1 PHE 29 HA 0.02 0.37 0.88 -0.75 4.62 5.15 3huwL1 PHE 29 HB2 -0.00 -0.12 -0.03 -0.04 3.15 2.96 3huwL1 PHE 29 HB3 -0.00 0.00 0.03 -0.04 3.06 3.05 3huwL1 PHE 29 HD2 -0.01 0.04 0.10 -0.04 7.28 7.38 3huwL1 PHE 29 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.27 3huwL1 PHE 29 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.18 3huwL1 ARG 30 H 0.18 0.26 0.21 -0.55 8.46 8.56 3huwL1 ARG 30 HA 0.09 0.20 0.99 -0.75 4.34 4.86 3huwL1 ARG 30 HB2 0.04 0.11 -0.15 -0.04 1.90 1.86 3huwL1 ARG 30 HB3 0.04 -0.13 0.00 -0.04 1.80 1.67 3huwL1 ARG 30 HG2 -0.03 -0.14 -0.18 -0.04 1.67 1.28 3huwL1 ARG 30 HG3 0.02 0.00 -0.06 -0.04 1.67 1.59 3huwL1 ARG 30 HD2 -0.01 0.23 -0.03 -0.04 3.22 3.37 3huwL1 ARG 30 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.07 3huwL1 ARG 31 H 0.10 0.20 0.18 -0.55 8.46 8.39 3huwL1 ARG 31 HA 0.20 0.10 0.73 -0.75 4.34 4.61 3huwL1 ARG 31 HB2 0.24 -0.02 0.13 -0.04 1.90 2.21 3huwL1 ARG 31 HB3 0.09 -0.04 0.23 -0.04 1.80 2.04 3huwL1 ARG 31 HG2 0.03 0.07 -0.27 -0.04 1.67 1.47 3huwL1 ARG 31 HG3 0.16 0.04 -0.01 -0.04 1.67 1.83 3huwL1 ARG 31 HD2 -0.18 -0.01 -0.03 -0.04 3.22 2.95 3huwL1 ARG 31 HD3 -0.11 -0.02 -0.00 -0.04 3.22 3.05 3huwL1 GLY 32 H 0.10 0.60 0.36 -0.55 8.43 8.94 3huwL1 GLY 32 HA2 0.02 0.20 0.96 -0.51 4.01 4.68 3huwL1 GLY 32 HA3 0.02 -0.08 0.17 -0.51 4.01 3.61 3huwL1 VAL 33 H -0.01 0.40 0.25 -0.55 8.24 8.33 3huwL1 VAL 33 HA 0.00 0.13 0.95 -0.75 4.13 4.46 3huwL1 VAL 33 HB -0.05 -0.03 0.05 -0.04 2.12 2.05 3huwL1 VAL 33 HG13 -0.09 0.09 -0.05 -0.04 0.97 0.89 3huwL1 VAL 33 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.68 3huwL1 CYS 34 H -0.02 0.56 0.22 -0.55 8.50 8.72 3huwL1 CYS 34 HA -0.02 0.44 1.05 -0.75 4.58 5.30 3huwL1 CYS 34 HB2 0.02 -0.12 0.08 -0.04 2.97 2.90 3huwL1 CYS 34 HB3 0.01 0.05 -0.02 -0.04 2.97 2.98 3huwL1 THR 35 H -0.02 0.31 0.38 -0.55 8.28 8.40 3huwL1 THR 35 HA -0.07 0.18 0.89 -0.75 4.39 4.64 3huwL1 THR 35 HB -0.03 0.00 0.06 -0.04 4.32 4.31 3huwL1 THR 35 HG23 -0.08 0.01 -0.15 -0.04 1.22 0.96 3huwL1 VAL 36 H -0.00 0.15 0.34 -0.55 8.24 8.18 3huwL1 VAL 36 HA 0.01 0.18 0.69 -0.75 4.13 4.26 3huwL1 VAL 36 HB -0.00 -0.06 0.05 -0.04 2.12 2.06 3huwL1 VAL 36 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.89 3huwL1 VAL 36 HG23 0.00 0.03 -0.14 -0.04 0.95 0.81 3huwL1 VAL 37 H 0.02 0.17 0.08 -0.55 8.24 7.96 3huwL1 VAL 37 HA 0.03 0.21 0.90 -0.75 4.13 4.51 3huwL1 VAL 37 HB 0.04 -0.03 0.09 -0.04 2.12 2.18 3huwL1 VAL 37 HG13 0.14 0.08 0.08 -0.04 0.97 1.22 3huwL1 VAL 37 HG23 0.04 -0.03 -0.45 -0.04 0.95 0.47 3huwL1 ARG 38 H -0.00 -0.06 -0.02 -0.55 8.46 7.82 3huwL1 ARG 38 HA 0.00 0.04 0.32 -0.75 4.34 3.95 3huwL1 ARG 38 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 3huwL1 ARG 38 HB3 -0.02 0.01 -0.02 -0.04 1.80 1.72 3huwL1 ARG 38 HG2 -0.03 -0.03 -0.06 -0.04 1.67 1.51 3huwL1 ARG 38 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 3huwL1 ARG 38 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.12 3huwL1 ARG 38 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.18 3huwL1 THR 39 H -0.02 0.09 0.02 -0.55 8.28 7.82 3huwL1 THR 39 HA -0.05 0.28 0.68 -0.75 4.39 4.54 3huwL1 THR 39 HB 0.00 0.07 -0.05 -0.04 4.32 4.30 3huwL1 THR 39 HG23 -0.00 -0.03 0.09 -0.04 1.22 1.23 3huwL1 VAL 40 H -0.07 0.10 -0.14 -0.55 8.24 7.58 3huwL1 VAL 40 HA -0.03 0.01 0.38 -0.75 4.13 3.73 3huwL1 VAL 40 HB -0.04 0.04 0.08 -0.04 2.12 2.15 3huwL1 VAL 40 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.85 3huwL1 VAL 40 HG23 -0.11 0.04 -0.18 -0.04 0.95 0.66 3huwL1 THR 41 H -0.03 0.13 0.21 -0.55 8.28 8.04 3huwL1 THR 41 HA -0.03 0.21 1.09 -0.75 4.39 4.91 3huwL1 THR 41 HB -0.01 0.12 0.21 -0.04 4.32 4.59 3huwL1 THR 41 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.20 3huwL1 PRO 42 HA -0.00 0.08 0.21 -0.51 4.44 4.22 3huwL1 PRO 42 HB2 0.01 0.13 -0.23 -0.04 2.28 2.15 3huwL1 PRO 42 HB3 0.01 -0.07 -0.11 -0.04 2.02 1.80 3huwL1 PRO 42 HG2 0.00 0.21 -0.02 -0.04 2.03 2.17 3huwL1 PRO 42 HG3 0.00 -0.13 -0.35 -0.04 2.03 1.51 3huwL1 PRO 42 HD2 -0.01 0.41 0.30 -0.04 3.68 4.34 3huwL1 PRO 42 HD3 -0.02 -0.00 -0.05 -0.04 3.65 3.54 3huwL1 LYS 43 H 0.01 -0.03 0.13 -0.55 8.42 7.98 3huwL1 LYS 43 HA 0.00 0.25 1.07 -0.75 4.32 4.89 3huwL1 LYS 43 HB2 0.01 0.08 0.06 -0.04 1.87 1.98 3huwL1 LYS 43 HB3 0.01 0.00 0.28 -0.04 1.79 2.04 3huwL1 LYS 43 HG2 0.01 -0.04 0.11 -0.04 1.46 1.50 3huwL1 LYS 43 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 3huwL1 LYS 43 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3huwL1 LYS 43 HD3 0.02 0.11 -0.04 -0.04 1.68 1.72 3huwL1 LYS 43 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 3huwL1 LYS 43 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3huwL1 LYS 44 H 0.01 0.12 0.17 -0.55 8.42 8.17 3huwL1 LYS 44 HA 0.01 0.06 0.39 -0.75 4.32 4.02 3huwL1 LYS 44 HB2 0.01 0.00 0.21 -0.04 1.87 2.05 3huwL1 LYS 44 HB3 0.01 0.01 0.24 -0.04 1.79 2.00 3huwL1 LYS 44 HG2 0.01 0.03 0.01 -0.04 1.46 1.46 3huwL1 LYS 44 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 3huwL1 LYS 44 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 3huwL1 LYS 44 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 3huwL1 LYS 44 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3huwL1 LYS 44 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3huwL1 PRO 45 HA 0.01 0.30 0.90 -0.51 4.44 5.13 3huwL1 PRO 45 HB2 0.01 0.01 0.20 -0.04 2.28 2.46 3huwL1 PRO 45 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 3huwL1 PRO 45 HG2 0.01 0.02 -0.08 -0.04 2.03 1.94 3huwL1 PRO 45 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 3huwL1 PRO 45 HD2 0.01 0.06 0.07 -0.04 3.68 3.77 3huwL1 PRO 45 HD3 0.01 0.07 0.14 -0.04 3.65 3.83 3huwL1 ASN 46 H 0.01 0.22 -0.60 -0.55 8.53 7.61 3huwL1 ASN 46 HA 0.01 0.19 0.91 -0.75 4.76 5.12 3huwL1 ASN 46 HB2 0.02 -0.10 -0.08 -0.04 2.88 2.68 3huwL1 ASN 46 HB3 0.02 0.02 -0.09 -0.04 2.79 2.70 3huwL1 ASN 46 HD21 0.02 0.01 -0.09 -0.04 7.03 6.93 3huwL1 ASN 46 HD22 0.03 -0.05 -0.09 -0.04 7.74 7.59 3huwL1 SER 47 H 0.01 0.23 0.13 -0.55 8.46 8.28 3huwL1 SER 47 HA 0.00 0.20 0.80 -0.75 4.49 4.73 3huwL1 SER 47 HB2 0.01 -0.03 0.07 -0.04 3.95 3.95 3huwL1 SER 47 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 3huwL1 ALA 48 H -0.00 0.32 0.21 -0.55 8.40 8.38 3huwL1 ALA 48 HA 0.00 0.07 0.34 -0.75 4.34 4.00 3huwL1 ALA 48 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 3huwL1 LEU 49 H -0.01 0.14 0.04 -0.55 8.37 8.00 3huwL1 LEU 49 HA -0.03 0.39 0.82 -0.75 4.35 4.77 3huwL1 LEU 49 HB2 -0.01 -0.07 0.19 -0.04 1.64 1.71 3huwL1 LEU 49 HB3 -0.02 0.04 0.13 -0.04 1.64 1.75 3huwL1 LEU 49 HG -0.00 -0.03 0.01 -0.04 1.64 1.58 3huwL1 LEU 49 HD13 -0.01 0.07 0.04 -0.04 0.93 0.99 3huwL1 LEU 49 HD23 -0.00 -0.05 -0.25 -0.04 0.89 0.55 3huwL1 ARG 50 H -0.08 0.31 -0.05 -0.55 8.46 8.08 3huwL1 ARG 50 HA -0.14 0.02 0.45 -0.75 4.34 3.91 3huwL1 ARG 50 HB2 -0.19 0.05 -0.08 -0.04 1.90 1.64 3huwL1 ARG 50 HB3 -0.54 0.00 -0.24 -0.04 1.80 0.99 3huwL1 ARG 50 HG2 -0.13 -0.04 -0.15 -0.04 1.67 1.31 3huwL1 ARG 50 HG3 -0.08 0.03 -0.09 -0.04 1.67 1.50 3huwL1 ARG 50 HD2 -0.04 -0.09 -0.17 -0.04 3.22 2.88 3huwL1 ARG 50 HD3 -0.03 0.01 -0.17 -0.04 3.22 2.99 3huwL1 LYS 51 H -0.19 0.16 0.18 -0.55 8.42 8.01 3huwL1 LYS 51 HA -0.16 0.20 0.51 -0.75 4.32 4.11 3huwL1 LYS 51 HB2 -0.25 0.09 0.25 -0.04 1.87 1.91 3huwL1 LYS 51 HB3 -0.50 -0.02 0.09 -0.04 1.79 1.33 3huwL1 LYS 51 HG2 -0.46 -0.04 0.02 -0.04 1.46 0.94 3huwL1 LYS 51 HG3 -0.15 0.07 0.06 -0.04 1.46 1.39 3huwL1 LYS 51 HD2 -0.09 0.03 0.05 -0.04 1.69 1.65 3huwL1 LYS 51 HD3 -0.08 -0.04 0.17 -0.04 1.68 1.69 3huwL1 LYS 51 HE2 0.04 -0.10 0.09 -0.04 2.99 2.97 3huwL1 LYS 51 HE3 0.05 0.00 0.05 -0.04 2.99 3.06 3huwL1 VAL 52 H -0.17 0.36 0.33 -0.55 8.24 8.21 3huwL1 VAL 52 HA -0.20 0.07 0.81 -0.75 4.13 4.06 3huwL1 VAL 52 HB -0.12 -0.12 -0.03 -0.04 2.12 1.81 3huwL1 VAL 52 HG13 -0.06 0.15 -0.13 -0.04 0.97 0.89 3huwL1 VAL 52 HG23 -0.29 0.01 -0.17 -0.04 0.95 0.46 3huwL1 ALA 53 H -0.03 0.51 0.06 -0.55 8.40 8.39 3huwL1 ALA 53 HA -0.00 0.10 0.68 -0.75 4.34 4.36 3huwL1 ALA 53 HB3 0.02 0.01 -0.14 -0.04 1.41 1.27 3huwL1 LYS 54 H -0.00 0.39 0.23 -0.55 8.42 8.48 3huwL1 LYS 54 HA -0.01 0.23 0.98 -0.75 4.32 4.77 3huwL1 LYS 54 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 3huwL1 LYS 54 HB3 -0.01 -0.17 0.09 -0.04 1.79 1.66 3huwL1 LYS 54 HG2 -0.02 0.04 -0.19 -0.04 1.46 1.25 3huwL1 LYS 54 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.31 3huwL1 LYS 54 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.51 3huwL1 LYS 54 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.50 3huwL1 LYS 54 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 3huwL1 LYS 54 HE3 -0.01 0.06 -0.12 -0.04 2.99 2.88 3huwL1 VAL 55 H -0.03 1.10 0.37 -0.55 8.24 9.13 3huwL1 VAL 55 HA -0.02 0.44 1.28 -0.75 4.13 5.08 3huwL1 VAL 55 HB -0.06 -0.10 -0.06 -0.04 2.12 1.86 3huwL1 VAL 55 HG13 -0.01 0.02 -0.36 -0.04 0.97 0.58 3huwL1 VAL 55 HG23 -0.00 0.00 -0.45 -0.04 0.95 0.46 3huwL1 ARG 56 H -0.03 0.54 0.29 -0.55 8.46 8.71 3huwL1 ARG 56 HA -0.01 0.13 0.83 -0.75 4.34 4.53 3huwL1 ARG 56 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.86 3huwL1 ARG 56 HB3 -0.03 -0.05 0.19 -0.04 1.80 1.87 3huwL1 ARG 56 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 3huwL1 ARG 56 HG3 -0.00 0.19 -0.05 -0.04 1.67 1.77 3huwL1 ARG 56 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 3huwL1 ARG 56 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3huwL1 LEU 57 H 0.01 0.81 0.25 -0.55 8.37 8.89 3huwL1 LEU 57 HA -0.00 0.12 0.70 -0.75 4.35 4.42 3huwL1 LEU 57 HB2 -0.02 0.02 -0.13 -0.04 1.64 1.46 3huwL1 LEU 57 HB3 -0.02 0.05 -0.27 -0.04 1.64 1.36 3huwL1 LEU 57 HG -0.12 0.02 -0.19 -0.04 1.64 1.30 3huwL1 LEU 57 HD13 -0.00 -0.03 -0.37 -0.04 0.93 0.49 3huwL1 LEU 57 HD23 -0.10 -0.06 -0.35 -0.04 0.89 0.33 3huwL1 THR 58 H 0.02 0.41 0.06 -0.55 8.28 8.22 3huwL1 THR 58 HA 0.02 0.07 0.72 -0.75 4.39 4.45 3huwL1 THR 58 HB 0.02 -0.03 0.12 -0.04 4.32 4.38 3huwL1 THR 58 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 3huwL1 SER 59 H 0.05 -0.19 0.08 -0.55 8.46 7.86 3huwL1 SER 59 HA 0.05 0.05 0.24 -0.75 4.49 4.08 3huwL1 SER 59 HB2 -0.03 -0.06 -0.02 -0.04 3.95 3.80 3huwL1 SER 59 HB3 -0.01 0.32 0.21 -0.04 3.93 4.40 3huwL1 GLY 60 H 0.08 0.07 0.01 -0.55 8.43 8.05 3huwL1 GLY 60 HA2 0.05 0.03 0.40 -0.51 4.01 3.98 3huwL1 GLY 60 HA3 0.11 0.19 0.85 -0.51 4.01 4.66 3huwL1 TYR 61 H 0.76 0.00 -0.32 -0.55 8.29 8.18 3huwL1 TYR 61 HA -0.02 0.08 0.33 -0.75 4.56 4.20 3huwL1 TYR 61 HB2 -0.06 -0.01 -0.11 -0.04 3.06 2.84 3huwL1 TYR 61 HB3 -0.05 -0.03 -0.01 -0.04 2.98 2.86 3huwL1 TYR 61 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 3huwL1 TYR 61 HE2 0.02 0.02 0.01 -0.04 6.85 6.86 3huwL1 GLU 62 H 0.08 0.19 0.09 -0.55 8.60 8.41 3huwL1 GLU 62 HA -0.00 0.38 1.14 -0.75 4.29 5.06 3huwL1 GLU 62 HB2 -0.00 0.03 -0.01 -0.04 2.09 2.07 3huwL1 GLU 62 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.06 3huwL1 GLU 62 HG2 -0.01 -0.02 -0.28 -0.04 2.34 1.99 3huwL1 GLU 62 HG3 -0.02 0.00 -0.39 -0.04 2.34 1.90 3huwL1 VAL 63 H -0.08 0.38 0.19 -0.55 8.24 8.18 3huwL1 VAL 63 HA -0.03 0.22 0.87 -0.75 4.13 4.44 3huwL1 VAL 63 HB -0.22 0.00 0.03 -0.04 2.12 1.89 3huwL1 VAL 63 HG13 -0.30 0.01 -0.19 -0.04 0.97 0.45 3huwL1 VAL 63 HG23 -0.40 0.00 -0.25 -0.04 0.95 0.27 3huwL1 THR 64 H 0.01 0.25 0.09 -0.55 8.28 8.08 3huwL1 THR 64 HA -0.01 0.17 0.95 -0.75 4.39 4.74 3huwL1 THR 64 HB 0.00 0.05 -0.03 -0.04 4.32 4.30 3huwL1 THR 64 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 3huwL1 ALA 65 H 0.00 0.38 0.13 -0.55 8.40 8.37 3huwL1 ALA 65 HA 0.13 0.05 0.54 -0.75 4.34 4.31 3huwL1 ALA 65 HB3 0.05 -0.03 -0.19 -0.04 1.41 1.21 3huwL1 TYR 66 H 0.05 0.28 0.18 -0.55 8.29 8.25 3huwL1 TYR 66 HA -0.12 0.17 0.94 -0.75 4.56 4.79 3huwL1 TYR 66 HB2 -0.18 -0.02 -0.10 -0.04 3.06 2.72 3huwL1 TYR 66 HB3 -0.63 0.02 0.11 -0.04 2.98 2.44 3huwL1 TYR 66 HD2 -0.16 0.05 -0.45 -0.04 7.15 6.56 3huwL1 TYR 66 HE2 -0.07 0.09 -0.14 -0.04 6.85 6.69 3huwL1 ILE 67 H 0.05 0.76 0.23 -0.55 8.25 8.73 3huwL1 ILE 67 HA 0.02 0.01 0.71 -0.75 4.18 4.17 3huwL1 ILE 67 HB -0.19 0.07 0.18 -0.04 1.89 1.91 3huwL1 ILE 67 HG12 0.02 -0.11 -0.21 -0.04 1.49 1.15 3huwL1 ILE 67 HG13 -0.03 -0.13 -0.17 -0.04 1.21 0.85 3huwL1 ILE 67 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.76 3huwL1 ILE 67 HD13 -0.05 -0.01 -0.36 -0.04 0.88 0.42 3huwL1 PRO 68 HA -0.12 0.05 0.51 -0.51 4.44 4.37 3huwL1 PRO 68 HB2 -0.44 -0.02 0.06 -0.04 2.28 1.84 3huwL1 PRO 68 HB3 -0.24 0.01 0.08 -0.04 2.02 1.83 3huwL1 PRO 68 HG2 -0.27 -0.02 0.06 -0.04 2.03 1.75 3huwL1 PRO 68 HG3 -0.14 0.06 0.15 -0.04 2.03 2.06 3huwL1 PRO 68 HD2 -0.05 -0.01 0.33 -0.04 3.68 3.90 3huwL1 PRO 68 HD3 -0.11 0.27 0.34 -0.04 3.65 4.11 3huwL1 GLY 69 H 0.01 0.02 0.13 -0.55 8.43 8.05 3huwL1 GLY 69 HA2 0.32 -0.05 0.36 -0.51 4.01 4.14 3huwL1 GLY 69 HA3 0.08 0.25 0.73 -0.51 4.01 4.56 3huwL1 GLU 70 H 0.16 0.11 0.16 -0.55 8.60 8.48 3huwL1 GLU 70 HA 0.08 0.02 0.65 -0.75 4.29 4.29 3huwL1 GLU 70 HB2 0.08 -0.05 0.12 -0.04 2.09 2.19 3huwL1 GLU 70 HB3 0.08 0.04 0.21 -0.04 1.99 2.27 3huwL1 GLU 70 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 3huwL1 GLU 70 HG3 0.05 0.02 -0.12 -0.04 2.34 2.26 3huwL1 GLY 71 H 0.08 0.10 0.17 -0.55 8.43 8.23 3huwL1 GLY 71 HA2 0.19 0.01 0.40 -0.51 4.01 4.11 3huwL1 GLY 71 HA3 0.11 0.02 0.38 -0.51 4.01 4.01 3huwL1 HIS 72 H 0.20 0.28 0.24 -0.55 8.41 8.58 3huwL1 HIS 72 HA 0.03 0.08 0.47 -0.75 4.63 4.45 3huwL1 HIS 72 HB2 0.02 -0.15 -0.01 -0.04 3.26 3.08 3huwL1 HIS 72 HB3 0.03 0.23 -0.41 -0.04 3.20 3.00 3huwL1 HIS 72 HD2 0.02 -0.27 -0.01 -0.04 6.97 6.67 3huwL1 HIS 72 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.70 3huwL1 ASN 73 H 0.01 0.06 0.06 -0.55 8.53 8.12 3huwL1 ASN 73 HA -0.17 0.17 0.72 -0.75 4.76 4.73 3huwL1 ASN 73 HB2 -0.04 0.01 0.16 -0.04 2.88 2.96 3huwL1 ASN 73 HB3 -0.03 0.03 0.09 -0.04 2.79 2.84 3huwL1 ASN 73 HD21 0.03 0.79 0.26 -0.04 7.03 8.08 3huwL1 ASN 73 HD22 0.01 -0.00 0.17 -0.04 7.74 7.88 3huwL1 LEU 74 H -0.01 0.09 0.13 -0.55 8.37 8.03 3huwL1 LEU 74 HA 0.03 -0.04 0.44 -0.75 4.35 4.02 3huwL1 LEU 74 HB2 0.13 0.30 -0.03 -0.04 1.64 2.00 3huwL1 LEU 74 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.54 3huwL1 LEU 74 HG 0.12 -0.09 -0.18 -0.04 1.64 1.44 3huwL1 LEU 74 HD13 0.15 0.01 -0.17 -0.04 0.93 0.87 3huwL1 LEU 74 HD23 0.06 0.02 -0.12 -0.04 0.89 0.81 3huwL1 GLN 75 H 0.03 0.14 0.16 -0.55 8.47 8.25 3huwL1 GLN 75 HA 0.02 0.25 0.76 -0.75 4.36 4.63 3huwL1 GLN 75 HB2 0.02 -0.01 -0.16 -0.04 2.15 1.97 3huwL1 GLN 75 HB3 0.01 0.02 -0.01 -0.04 2.02 2.01 3huwL1 GLN 75 HG2 -0.02 0.10 -0.17 -0.04 2.40 2.27 3huwL1 GLN 75 HG3 -0.02 -0.14 -0.73 -0.04 2.39 1.45 3huwL1 GLN 75 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 3huwL1 GLN 75 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.60 3huwL1 GLU 76 H 0.05 0.17 0.01 -0.55 8.60 8.28 3huwL1 GLU 76 HA 0.07 -0.04 0.06 -0.75 4.29 3.62 3huwL1 GLU 76 HB2 0.07 -0.03 0.05 -0.04 2.09 2.13 3huwL1 GLU 76 HB3 0.13 -0.00 0.15 -0.04 1.99 2.23 3huwL1 GLU 76 HG2 0.30 0.05 -0.09 -0.04 2.34 2.56 3huwL1 GLU 76 HG3 0.07 0.15 -0.04 -0.04 2.34 2.48 3huwL1 HIS 77 H 0.02 0.15 0.37 -0.55 8.41 8.41 3huwL1 HIS 77 HA 0.00 0.06 0.42 -0.75 4.63 4.36 3huwL1 HIS 77 HB2 -0.00 0.24 0.53 -0.04 3.26 3.98 3huwL1 HIS 77 HB3 -0.00 -0.10 0.19 -0.04 3.20 3.24 3huwL1 HIS 77 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.92 3huwL1 HIS 77 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.63 3huwL1 SER 78 H 0.06 0.70 0.30 -0.55 8.46 8.98 3huwL1 SER 78 HA 0.05 0.05 0.51 -0.75 4.49 4.34 3huwL1 SER 78 HB2 0.04 -0.03 0.09 -0.04 3.95 4.01 3huwL1 SER 78 HB3 0.05 0.07 0.10 -0.04 3.93 4.11 3huwL1 VAL 79 H 0.03 0.09 0.27 -0.55 8.24 8.09 3huwL1 VAL 79 HA 0.01 0.23 0.98 -0.75 4.13 4.60 3huwL1 VAL 79 HB -0.05 -0.14 0.28 -0.04 2.12 2.16 3huwL1 VAL 79 HG13 -0.22 0.03 -0.10 -0.04 0.97 0.64 3huwL1 VAL 79 HG23 -0.06 0.03 0.06 -0.04 0.95 0.94 3huwL1 VAL 80 H 0.08 0.48 0.12 -0.55 8.24 8.37 3huwL1 VAL 80 HA 0.17 0.23 0.97 -0.75 4.13 4.76 3huwL1 VAL 80 HB 0.06 -0.03 -0.25 -0.04 2.12 1.86 3huwL1 VAL 80 HG13 0.05 0.05 -0.09 -0.04 0.97 0.95 3huwL1 VAL 80 HG23 0.06 0.01 -0.41 -0.04 0.95 0.57 3huwL1 LEU 81 H 0.03 0.22 0.15 -0.55 8.37 8.22 3huwL1 LEU 81 HA 0.10 0.16 0.84 -0.75 4.35 4.69 3huwL1 LEU 81 HB2 -0.43 0.00 -0.10 -0.04 1.64 1.07 3huwL1 LEU 81 HB3 -0.22 0.01 0.08 -0.04 1.64 1.47 3huwL1 LEU 81 HG -0.32 0.01 -0.10 -0.04 1.64 1.20 3huwL1 LEU 81 HD13 -0.21 0.02 -0.40 -0.04 0.93 0.31 3huwL1 LEU 81 HD23 0.09 -0.02 -0.22 -0.04 0.89 0.70 3huwL1 ILE 82 H 0.11 0.45 0.19 -0.55 8.25 8.45 3huwL1 ILE 82 HA 0.12 0.31 1.09 -0.75 4.18 4.94 3huwL1 ILE 82 HB 0.12 -0.05 0.13 -0.04 1.89 2.05 3huwL1 ILE 82 HG12 0.05 0.09 -0.17 -0.04 1.49 1.42 3huwL1 ILE 82 HG13 -0.01 -0.04 -0.17 -0.04 1.21 0.95 3huwL1 ILE 82 HG23 0.23 0.01 -0.11 -0.04 0.93 1.02 3huwL1 ILE 82 HD13 0.06 0.01 -0.33 -0.04 0.88 0.57 3huwL1 ARG 83 H 0.20 0.56 0.39 -0.55 8.46 9.06 3huwL1 ARG 83 HA 0.61 0.28 1.02 -0.75 4.34 5.49 3huwL1 ARG 83 HB2 0.14 -0.05 -0.16 -0.04 1.90 1.78 3huwL1 ARG 83 HB3 0.14 -0.05 0.06 -0.04 1.80 1.91 3huwL1 ARG 83 HG2 0.18 0.07 -0.11 -0.04 1.67 1.76 3huwL1 ARG 83 HG3 0.57 -0.01 -0.00 -0.04 1.67 2.18 3huwL1 ARG 83 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.15 3huwL1 ARG 83 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 3huwL1 GLY 84 H 0.19 -0.45 0.33 -0.55 8.43 7.96 3huwL1 GLY 84 HA2 -0.09 0.01 0.52 -0.51 4.01 3.94 3huwL1 GLY 84 HA3 -0.06 0.31 0.91 -0.51 4.01 4.65 3huwL1 GLY 85 H -0.20 0.26 0.05 -0.55 8.43 7.99 3huwL1 GLY 85 HA2 -0.10 -0.05 0.37 -0.51 4.01 3.72 3huwL1 GLY 85 HA3 -0.14 0.20 0.78 -0.51 4.01 4.34 3huwL1 ARG 86 H -0.03 0.07 0.08 -0.55 8.46 8.02 3huwL1 ARG 86 HA 0.09 0.18 0.68 -0.75 4.34 4.53 3huwL1 ARG 86 HB2 0.03 0.15 0.21 -0.04 1.90 2.25 3huwL1 ARG 86 HB3 -0.02 -0.01 0.14 -0.04 1.80 1.87 3huwL1 ARG 86 HG2 -0.02 0.03 0.01 -0.04 1.67 1.65 3huwL1 ARG 86 HG3 -0.02 -0.09 0.06 -0.04 1.67 1.58 3huwL1 ARG 86 HD2 0.00 -0.06 -0.21 -0.04 3.22 2.92 3huwL1 ARG 86 HD3 0.03 0.01 -0.50 -0.04 3.22 2.72 3huwL1 VAL 87 H 0.09 0.49 0.12 -0.55 8.24 8.39 3huwL1 VAL 87 HA 0.09 0.16 0.90 -0.75 4.13 4.53 3huwL1 VAL 87 HB 0.14 0.10 0.21 -0.04 2.12 2.53 3huwL1 VAL 87 HG13 0.19 -0.12 -0.05 -0.04 0.97 0.94 3huwL1 VAL 87 HG23 0.34 0.04 -0.22 -0.04 0.95 1.07 3huwL1 LYS 88 H 0.04 0.24 0.08 -0.55 8.42 8.22 3huwL1 LYS 88 HA 0.03 0.11 0.31 -0.75 4.32 4.02 3huwL1 LYS 88 HB2 0.02 0.01 0.08 -0.04 1.87 1.95 3huwL1 LYS 88 HB3 0.03 0.00 0.00 -0.04 1.79 1.78 3huwL1 LYS 88 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 3huwL1 LYS 88 HG3 0.02 -0.01 0.10 -0.04 1.46 1.53 3huwL1 LYS 88 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 3huwL1 LYS 88 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 3huwL1 LYS 88 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 3huwL1 LYS 88 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3huwL1 ASP 89 H 0.07 -0.13 -1.00 -0.55 8.40 6.79 3huwL1 ASP 89 HA 0.03 0.09 0.68 -0.75 4.63 4.68 3huwL1 ASP 89 HB2 0.09 -0.05 -0.03 -0.04 2.71 2.68 3huwL1 ASP 89 HB3 0.08 0.07 -0.15 -0.04 2.70 2.65 3huwL1 LEU 90 H 0.06 0.20 -0.05 -0.55 8.37 8.03 3huwL1 LEU 90 HA 0.01 0.25 0.89 -0.75 4.35 4.76 3huwL1 LEU 90 HB2 0.02 -0.06 0.04 -0.04 1.64 1.61 3huwL1 LEU 90 HB3 -0.01 0.11 -0.04 -0.04 1.64 1.65 3huwL1 LEU 90 HG 0.01 -0.17 -0.35 -0.04 1.64 1.08 3huwL1 LEU 90 HD13 -0.17 -0.00 -0.20 -0.04 0.93 0.51 3huwL1 LEU 90 HD23 -0.02 0.11 -0.41 -0.04 0.89 0.53 3huwL1 PRO 91 HA 0.03 0.11 0.52 -0.51 4.44 4.59 3huwL1 PRO 91 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 3huwL1 PRO 91 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 3huwL1 PRO 91 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 3huwL1 PRO 91 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 3huwL1 PRO 91 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 3huwL1 PRO 91 HD3 0.01 0.23 0.17 -0.04 3.65 4.02 3huwL1 GLY 92 H 0.04 0.14 0.09 -0.55 8.43 8.15 3huwL1 GLY 92 HA2 0.06 -0.01 0.34 -0.51 4.01 3.89 3huwL1 GLY 92 HA3 0.04 0.07 0.36 -0.51 4.01 3.98 3huwL1 VAL 93 H 0.05 0.43 -1.10 -0.55 8.24 7.07 3huwL1 VAL 93 HA 0.10 0.38 0.61 -0.75 4.13 4.47 3huwL1 VAL 93 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 3huwL1 VAL 93 HG13 0.11 0.02 -0.15 -0.04 0.97 0.91 3huwL1 VAL 93 HG23 -0.00 0.06 -0.10 -0.04 0.95 0.87 3huwL1 ARG 94 H 0.31 0.16 0.21 -0.55 8.46 8.58 3huwL1 ARG 94 HA 0.02 0.05 0.67 -0.75 4.34 4.32 3huwL1 ARG 94 HB2 0.10 -0.01 -0.02 -0.04 1.90 1.93 3huwL1 ARG 94 HB3 -0.16 0.02 0.14 -0.04 1.80 1.75 3huwL1 ARG 94 HG2 0.05 0.14 -0.46 -0.04 1.67 1.35 3huwL1 ARG 94 HG3 0.12 0.23 -0.56 -0.04 1.67 1.42 3huwL1 ARG 94 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3huwL1 ARG 94 HD3 0.05 -0.07 -0.08 -0.04 3.22 3.08 3huwL1 TYR 95 H 0.27 0.19 0.14 -0.55 8.29 8.34 3huwL1 TYR 95 HA 0.11 0.05 0.70 -0.75 4.56 4.67 3huwL1 TYR 95 HB2 0.05 -0.05 -0.12 -0.04 3.06 2.90 3huwL1 TYR 95 HB3 0.07 -0.03 0.06 -0.04 2.98 3.03 3huwL1 TYR 95 HD2 0.03 -0.11 -0.25 -0.04 7.15 6.78 3huwL1 TYR 95 HE2 -0.02 0.01 -0.20 -0.04 6.85 6.60 3huwL1 HIS 96 H 0.28 -0.32 0.32 -0.55 8.41 8.14 3huwL1 HIS 96 HA 0.08 0.22 1.09 -0.75 4.63 5.26 3huwL1 HIS 96 HB2 0.01 0.01 0.09 -0.04 3.26 3.34 3huwL1 HIS 96 HB3 -0.03 0.18 0.05 -0.04 3.20 3.35 3huwL1 HIS 96 HD2 -0.01 0.15 -0.60 -0.04 6.97 6.46 3huwL1 HIS 96 HE1 -0.35 -0.07 -0.08 -0.04 7.75 7.20 3huwL1 ILE 97 H 0.04 0.52 0.34 -0.55 8.25 8.60 3huwL1 ILE 97 HA 0.06 0.26 0.76 -0.75 4.18 4.51 3huwL1 ILE 97 HB 0.02 0.07 0.11 -0.04 1.89 2.04 3huwL1 ILE 97 HG12 0.04 -0.01 -0.16 -0.04 1.49 1.32 3huwL1 ILE 97 HG13 0.05 -0.11 -0.25 -0.04 1.21 0.85 3huwL1 ILE 97 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 3huwL1 ILE 97 HD13 0.04 0.00 -0.24 -0.04 0.88 0.64 3huwL1 VAL 98 H -0.04 0.39 0.12 -0.55 8.24 8.16 3huwL1 VAL 98 HA -0.06 0.15 0.95 -0.75 4.13 4.41 3huwL1 VAL 98 HB -0.21 -0.05 0.09 -0.04 2.12 1.91 3huwL1 VAL 98 HG13 -0.19 0.04 -0.08 -0.04 0.97 0.70 3huwL1 VAL 98 HG23 -0.16 0.01 -0.27 -0.04 0.95 0.49 3huwL1 ARG 99 H -0.07 0.18 -0.10 -0.55 8.46 7.93 3huwL1 ARG 99 HA -0.02 -0.05 0.11 -0.75 4.34 3.64 3huwL1 ARG 99 HB2 -0.04 -0.18 -0.24 -0.04 1.90 1.40 3huwL1 ARG 99 HB3 0.00 0.19 -0.14 -0.04 1.80 1.80 3huwL1 ARG 99 HG2 -0.11 -0.04 0.07 -0.04 1.67 1.55 3huwL1 ARG 99 HG3 -0.20 -0.05 -0.00 -0.04 1.67 1.38 3huwL1 ARG 99 HD2 -0.00 -0.15 -0.05 -0.04 3.22 2.98 3huwL1 ARG 99 HD3 -0.05 0.21 0.02 -0.04 3.22 3.36 3huwL1 GLY 100 H -0.00 0.16 -0.42 -0.55 8.43 7.61 3huwL1 GLY 100 HA2 -0.01 -0.07 0.35 -0.51 4.01 3.77 3huwL1 GLY 100 HA3 -0.03 0.13 0.57 -0.51 4.01 4.18 3huwL1 VAL 101 H -0.06 0.10 -0.09 -0.55 8.24 7.64 3huwL1 VAL 101 HA -0.13 0.15 1.01 -0.75 4.13 4.41 3huwL1 VAL 101 HB -0.31 -0.09 0.07 -0.04 2.12 1.76 3huwL1 VAL 101 HG13 -0.76 -0.02 -0.06 -0.04 0.97 0.08 3huwL1 VAL 101 HG23 -0.21 0.09 -0.26 -0.04 0.95 0.53 3huwL1 TYR 102 H 0.09 0.16 0.13 -0.55 8.29 8.11 3huwL1 TYR 102 HA -0.00 0.03 0.35 -0.75 4.56 4.18 3huwL1 TYR 102 HB2 -0.00 0.23 0.27 -0.04 3.06 3.52 3huwL1 TYR 102 HB3 0.00 -0.04 0.30 -0.04 2.98 3.21 3huwL1 TYR 102 HD2 -0.00 -0.00 -0.26 -0.04 7.15 6.85 3huwL1 TYR 102 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.75 3huwL1 ASP 103 H 0.19 0.62 0.37 -0.55 8.40 9.03 3huwL1 ASP 103 HA 0.06 0.06 0.39 -0.75 4.63 4.39 3huwL1 ASP 103 HB2 0.08 0.20 0.11 -0.04 2.71 3.05 3huwL1 ASP 103 HB3 0.05 -0.08 0.26 -0.04 2.70 2.89 3huwL1 ALA 104 H 0.08 0.30 -1.47 -0.55 8.40 6.76 3huwL1 ALA 104 HA 0.05 0.06 0.79 -0.75 4.34 4.48 3huwL1 ALA 104 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 3huwL1 ALA 105 H 0.04 0.10 0.11 -0.55 8.40 8.10 3huwL1 ALA 105 HA 0.02 0.14 0.70 -0.75 4.34 4.45 3huwL1 ALA 105 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 3huwL1 GLY 106 H 0.02 0.09 0.16 -0.55 8.43 8.16 3huwL1 GLY 106 HA2 0.04 0.10 0.25 -0.51 4.01 3.89 3huwL1 GLY 106 HA3 0.04 0.15 0.21 -0.51 4.01 3.90 3huwL1 VAL 107 H 0.11 0.38 0.16 -0.55 8.24 8.34 3huwL1 VAL 107 HA 0.08 0.14 0.59 -0.75 4.13 4.18 3huwL1 VAL 107 HB 0.12 -0.06 0.11 -0.04 2.12 2.24 3huwL1 VAL 107 HG13 0.12 0.04 0.09 -0.04 0.97 1.18 3huwL1 VAL 107 HG23 0.33 0.06 0.14 -0.04 0.95 1.43 3huwL1 LYS 108 H 0.05 0.18 0.18 -0.55 8.42 8.28 3huwL1 LYS 108 HA 0.02 0.07 0.54 -0.75 4.32 4.20 3huwL1 LYS 108 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 3huwL1 LYS 108 HB3 0.02 -0.01 0.01 -0.04 1.79 1.76 3huwL1 LYS 108 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 3huwL1 LYS 108 HG3 0.03 0.09 0.04 -0.04 1.46 1.58 3huwL1 LYS 108 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 3huwL1 LYS 108 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3huwL1 LYS 108 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 3huwL1 LYS 108 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 3huwL1 ASP 109 H 0.01 0.19 0.14 -0.55 8.40 8.19 3huwL1 ASP 109 HA 0.00 0.02 0.27 -0.75 4.63 4.17 3huwL1 ASP 109 HB2 0.01 0.33 0.40 -0.04 2.71 3.41 3huwL1 ASP 109 HB3 0.00 -0.07 0.16 -0.04 2.70 2.75 3huwL1 ARG 110 H 0.01 0.27 -0.43 -0.55 8.46 7.76 3huwL1 ARG 110 HA -0.04 -0.04 0.40 -0.75 4.34 3.90 3huwL1 ARG 110 HB2 0.01 0.05 -0.01 -0.04 1.90 1.91 3huwL1 ARG 110 HB3 -0.01 0.03 0.09 -0.04 1.80 1.86 3huwL1 ARG 110 HG2 -0.17 0.03 -0.04 -0.04 1.67 1.45 3huwL1 ARG 110 HG3 -0.17 0.16 -0.21 -0.04 1.67 1.42 3huwL1 ARG 110 HD2 -0.07 -0.05 -0.01 -0.04 3.22 3.04 3huwL1 ARG 110 HD3 -0.10 -0.09 0.01 -0.04 3.22 3.01 3huwL1 LYS 111 H -0.04 0.08 0.27 -0.55 8.42 8.17 3huwL1 LYS 111 HA -0.02 0.19 0.73 -0.75 4.32 4.47 3huwL1 LYS 111 HB2 -0.03 -0.06 0.10 -0.04 1.87 1.84 3huwL1 LYS 111 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 3huwL1 LYS 111 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.26 3huwL1 LYS 111 HG3 -0.02 0.41 -0.08 -0.04 1.46 1.74 3huwL1 LYS 111 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3huwL1 LYS 111 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 3huwL1 LYS 111 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3huwL1 LYS 111 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3huwL1 LYS 112 H -0.07 0.03 0.10 -0.55 8.42 7.92 3huwL1 LYS 112 HA -0.05 0.16 0.85 -0.75 4.32 4.52 3huwL1 LYS 112 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 3huwL1 LYS 112 HB3 -0.07 0.00 -0.01 -0.04 1.79 1.67 3huwL1 LYS 112 HG2 -0.04 0.03 -0.00 -0.04 1.46 1.41 3huwL1 LYS 112 HG3 -0.04 -0.02 -0.11 -0.04 1.46 1.26 3huwL1 LYS 112 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 3huwL1 LYS 112 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 3huwL1 LYS 112 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3huwL1 LYS 112 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 3huwL1 SER 113 H -0.06 0.11 0.11 -0.55 8.46 8.07 3huwL1 SER 113 HA -0.06 -0.05 0.36 -0.75 4.49 3.98 3huwL1 SER 113 HB2 -0.27 0.20 -0.08 -0.04 3.95 3.75 3huwL1 SER 113 HB3 -0.15 -0.04 0.12 -0.04 3.93 3.82 3huwL1 ARG 114 H -0.04 0.04 -0.06 -0.55 8.46 7.85 3huwL1 ARG 114 HA -0.03 0.32 0.76 -0.75 4.34 4.63 3huwL1 ARG 114 HB2 -0.01 -0.09 -0.07 -0.04 1.90 1.68 3huwL1 ARG 114 HB3 0.00 0.17 0.02 -0.04 1.80 1.95 3huwL1 ARG 114 HG2 -0.05 0.02 -0.49 -0.04 1.67 1.11 3huwL1 ARG 114 HG3 -0.04 -0.07 -0.44 -0.04 1.67 1.08 3huwL1 ARG 114 HD2 -0.01 -0.01 -0.09 -0.04 3.22 3.08 3huwL1 ARG 114 HD3 -0.02 0.03 0.01 -0.04 3.22 3.21 3huwL1 SER 115 H 0.01 -0.07 -0.03 -0.55 8.46 7.82 3huwL1 SER 115 HA 0.01 0.07 0.39 -0.75 4.49 4.21 3huwL1 SER 115 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 3huwL1 SER 115 HB3 0.02 -0.11 0.09 -0.04 3.93 3.89 3huwL1 LYS 116 H 0.09 -0.05 -0.25 -0.55 8.42 7.66 3huwL1 LYS 116 HA 0.07 0.10 0.44 -0.75 4.32 4.17 3huwL1 LYS 116 HB2 0.68 0.11 -0.12 -0.04 1.87 2.50 3huwL1 LYS 116 HB3 0.13 -0.00 0.08 -0.04 1.79 1.96 3huwL1 LYS 116 HG2 0.07 0.03 -0.03 -0.04 1.46 1.48 3huwL1 LYS 116 HG3 0.09 -0.13 -0.02 -0.04 1.46 1.37 3huwL1 LYS 116 HD2 0.22 0.03 -0.02 -0.04 1.69 1.88 3huwL1 LYS 116 HD3 0.13 0.03 -0.01 -0.04 1.68 1.78 3huwL1 LYS 116 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 3huwL1 LYS 116 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.92 3huwL1 TYR 117 H -0.07 0.10 0.07 -0.55 8.29 7.84 3huwL1 TYR 117 HA -0.00 -0.02 0.28 -0.75 4.56 4.06 3huwL1 TYR 117 HB2 -0.00 0.34 0.03 -0.04 3.06 3.38 3huwL1 TYR 117 HB3 0.00 -0.12 0.17 -0.04 2.98 2.99 3huwL1 TYR 117 HD2 -0.00 -0.18 -0.33 -0.04 7.15 6.59 3huwL1 TYR 117 HE2 -0.01 -0.07 -0.01 -0.04 6.85 6.72 3huwL1 GLY 118 H 0.06 0.08 -1.00 -0.55 8.43 7.03 3huwL1 GLY 118 HA2 0.02 0.14 0.17 -0.51 4.01 3.83 3huwL1 GLY 118 HA3 0.00 0.05 0.13 -0.51 4.01 3.68 3huwL1 THR 119 H 0.05 0.36 -0.17 -0.55 8.28 7.97 3huwL1 THR 119 HA 0.03 0.01 0.86 -0.75 4.39 4.53 3huwL1 THR 119 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 3huwL1 THR 119 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 3huwL1 LYS 120 H 0.01 0.06 0.12 -0.55 8.42 8.06 3huwL1 LYS 120 HA 0.00 -0.00 0.30 -0.75 4.32 3.86 3huwL1 LYS 120 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 3huwL1 LYS 120 HB3 0.00 0.04 0.03 -0.04 1.79 1.81 3huwL1 LYS 120 HG2 0.01 0.00 0.12 -0.04 1.46 1.55 3huwL1 LYS 120 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 3huwL1 LYS 120 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3huwL1 LYS 120 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3huwL1 LYS 120 HE2 0.00 0.06 0.05 -0.04 2.99 3.06 3huwL1 LYS 120 HE3 0.00 -0.04 0.03 -0.04 2.99 2.95 3huwL1 LYS 121 H 0.00 0.02 0.13 -0.55 8.42 8.02 3huwL1 LYS 121 HA -0.00 0.14 0.45 -0.75 4.32 4.15 3huwL1 LYS 121 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.91 3huwL1 LYS 121 HB3 -0.00 -0.08 0.11 -0.04 1.79 1.77 3huwL1 LYS 121 HG2 -0.00 -0.09 -0.03 -0.04 1.46 1.29 3huwL1 LYS 121 HG3 -0.00 0.18 -0.26 -0.04 1.46 1.34 3huwL1 LYS 121 HD2 -0.01 0.11 0.10 -0.04 1.69 1.85 3huwL1 LYS 121 HD3 -0.01 -0.09 0.03 -0.04 1.68 1.57 3huwL1 LYS 121 HE2 -0.01 -0.09 -0.00 -0.04 2.99 2.85 3huwL1 LYS 121 HE3 -0.00 0.17 -0.01 -0.04 2.99 3.11 3huwL1 PRO 122 HA 0.00 -0.00 0.51 -0.51 4.44 4.44 3huwL1 PRO 122 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 3huwL1 PRO 122 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 3huwL1 PRO 122 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.03 3huwL1 PRO 122 HG3 -0.01 0.02 0.05 -0.04 2.03 2.06 3huwL1 PRO 122 HD2 -0.01 -0.00 0.23 -0.04 3.68 3.85 3huwL1 PRO 122 HD3 -0.00 0.28 0.21 -0.04 3.65 4.10 3huwL1 LYS 123 H 0.00 0.07 0.14 -0.55 8.42 8.08 3huwL1 LYS 123 HA -0.00 0.04 0.39 -0.75 4.32 4.00 3huwL1 LYS 123 HB2 0.00 0.00 0.08 -0.04 1.87 1.91 3huwL1 LYS 123 HB3 0.00 -0.02 0.12 -0.04 1.79 1.85 3huwL1 LYS 123 HG2 0.00 0.03 -0.12 -0.04 1.46 1.34 3huwL1 LYS 123 HG3 -0.00 -0.03 -0.57 -0.04 1.46 0.82 3huwL1 LYS 123 HD2 -0.00 -0.30 0.08 -0.04 1.69 1.42 3huwL1 LYS 123 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.56 3huwL1 LYS 123 HE2 -0.00 0.05 -0.72 -0.04 2.99 2.28 3huwL1 LYS 123 HE3 -0.00 -0.09 -0.06 -0.04 2.99 2.80 3huwL1 GLU 124 H -0.00 0.10 0.10 -0.55 8.60 8.24 3huwL1 GLU 124 HA -0.00 0.07 0.40 -0.75 4.29 4.00 3huwL1 GLU 124 HB2 -0.00 -0.05 0.18 -0.04 2.09 2.18 3huwL1 GLU 124 HB3 -0.00 0.03 0.24 -0.04 1.99 2.22 3huwL1 GLU 124 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 3huwL1 GLU 124 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.31 3huwL1 ALA 125 H -0.00 0.82 0.02 -0.55 8.40 8.69 3huwL1 ALA 125 HA -0.00 -0.02 0.13 -0.75 4.34 3.70 3huwL1 ALA 125 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.37