============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 35 0.900 9.199 9.296 -1.577 -99.200 -91.000 TYR 36 0.840 2.132 7.619 -1.995 -99.200 -91.000 TYR 40 0.840 2.810 -7.429 -0.367 -99.200 -91.000 TRP 47 1.040 7.162 -6.950 8.632 -99.200 -91.000 TRP6 47 1.020 4.979 -6.137 8.399 -99.200 -91.000 HIS 59 0.900 -1.258 2.791 -9.625 -99.200 -91.000 TRP 67 1.040 -3.841 -18.548 -5.911 -99.200 -91.000 TRP6 67 1.020 -5.754 -17.847 -7.054 -99.200 -91.000 TYR 71 0.840 -1.150 -11.561 0.780 -99.200 -91.000 TYR 74 0.840 0.347 -2.082 8.569 -99.200 -91.000 HIS 88 0.900 -3.044 -2.733 8.051 -99.200 -91.000 PHE 89 1.000 -6.459 -2.625 0.642 -99.200 -91.000 PHE 91 1.000 -5.189 -7.933 -0.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwrA4 ALA 1 HA -0.00 -0.09 0.21 -0.75 4.34 3.70 1lwrA4 ALA 1 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 1lwrA4 GLY 2 H -0.00 0.04 0.16 -0.55 8.43 8.08 1lwrA4 GLY 2 HA2 -0.01 0.22 0.83 -0.51 4.01 4.54 1lwrA4 GLY 2 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1lwrA4 PRO 3 HA 0.00 0.05 0.44 -0.51 4.44 4.42 1lwrA4 PRO 3 HB2 0.01 0.11 -0.12 -0.04 2.28 2.24 1lwrA4 PRO 3 HB3 0.00 -0.12 0.19 -0.04 2.02 2.04 1lwrA4 PRO 3 HG2 -0.02 0.01 -0.26 -0.04 2.03 1.71 1lwrA4 PRO 3 HG3 -0.02 -0.02 -0.08 -0.04 2.03 1.87 1lwrA4 PRO 3 HD2 -0.02 0.13 -0.14 -0.04 3.68 3.62 1lwrA4 PRO 3 HD3 -0.02 0.20 0.04 -0.04 3.65 3.83 1lwrA4 SER 4 H 0.01 0.60 0.36 -0.55 8.46 8.88 1lwrA4 SER 4 HA 0.02 0.12 0.85 -0.75 4.49 4.72 1lwrA4 SER 4 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1lwrA4 SER 4 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1lwrA4 ALA 5 H 0.04 0.03 0.09 -0.55 8.40 8.01 1lwrA4 ALA 5 HA 0.06 0.19 0.24 -0.75 4.34 4.09 1lwrA4 ALA 5 HB3 0.07 -0.06 -0.21 -0.04 1.41 1.17 1lwrA4 PRO 6 HA 0.04 0.04 0.43 -0.51 4.44 4.44 1lwrA4 PRO 6 HB2 0.00 0.03 -0.15 -0.04 2.28 2.12 1lwrA4 PRO 6 HB3 0.07 -0.04 -0.15 -0.04 2.02 1.86 1lwrA4 PRO 6 HG2 0.05 0.00 -0.12 -0.04 2.03 1.92 1lwrA4 PRO 6 HG3 0.17 0.02 -0.11 -0.04 2.03 2.07 1lwrA4 PRO 6 HD2 0.09 0.14 0.19 -0.04 3.68 4.05 1lwrA4 PRO 6 HD3 0.10 0.17 0.14 -0.04 3.65 4.02 1lwrA4 LYS 7 H 0.01 0.51 0.29 -0.55 8.42 8.68 1lwrA4 LYS 7 HA 0.03 0.16 0.88 -0.75 4.32 4.64 1lwrA4 LYS 7 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 1lwrA4 LYS 7 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.69 1lwrA4 LYS 7 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1lwrA4 LYS 7 HG3 0.03 0.05 -0.06 -0.04 1.46 1.44 1lwrA4 LYS 7 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1lwrA4 LYS 7 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1lwrA4 LYS 7 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1lwrA4 LYS 7 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1lwrA4 LEU 8 H 0.05 0.18 0.06 -0.55 8.37 8.11 1lwrA4 LEU 8 HA -0.10 0.39 1.00 -0.75 4.35 4.89 1lwrA4 LEU 8 HB2 0.13 -0.02 0.02 -0.04 1.64 1.73 1lwrA4 LEU 8 HB3 -0.19 -0.01 -0.12 -0.04 1.64 1.27 1lwrA4 LEU 8 HG 0.03 -0.01 -0.37 -0.04 1.64 1.26 1lwrA4 LEU 8 HD13 0.08 0.00 -0.32 -0.04 0.93 0.65 1lwrA4 LEU 8 HD23 -0.09 0.04 -0.31 -0.04 0.89 0.50 1lwrA4 GLU 9 H -0.11 0.61 0.27 -0.55 8.60 8.81 1lwrA4 GLU 9 HA 0.03 0.12 0.79 -0.75 4.29 4.48 1lwrA4 GLU 9 HB2 -0.08 -0.05 0.03 -0.04 2.09 1.95 1lwrA4 GLU 9 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 1lwrA4 GLU 9 HG2 -0.04 0.10 -0.05 -0.04 2.34 2.31 1lwrA4 GLU 9 HG3 -0.03 0.00 -0.05 -0.04 2.34 2.23 1lwrA4 GLY 10 H 0.09 0.16 0.19 -0.55 8.43 8.32 1lwrA4 GLY 10 HA2 -0.38 0.20 0.81 -0.51 4.01 4.13 1lwrA4 GLY 10 HA3 0.34 0.01 0.27 -0.51 4.01 4.13 1lwrA4 GLN 11 H -0.20 0.68 0.34 -0.55 8.47 8.74 1lwrA4 GLN 11 HA -0.06 0.13 0.72 -0.75 4.36 4.39 1lwrA4 GLN 11 HB2 -0.15 -0.00 0.13 -0.04 2.15 2.09 1lwrA4 GLN 11 HB3 -0.10 -0.01 -0.01 -0.04 2.02 1.86 1lwrA4 GLN 11 HG2 -0.09 -0.01 -0.56 -0.04 2.40 1.70 1lwrA4 GLN 11 HG3 -0.10 -0.02 -0.11 -0.04 2.39 2.13 1lwrA4 GLN 11 HE21 -0.03 0.48 0.30 -0.04 6.97 7.68 1lwrA4 GLN 11 HE22 -0.03 -0.06 0.09 -0.04 7.69 7.65 1lwrA4 MET 12 H -0.07 0.20 0.10 -0.55 8.47 8.16 1lwrA4 MET 12 HA -0.16 0.18 1.04 -0.75 4.52 4.83 1lwrA4 MET 12 HB2 -0.10 0.00 -0.02 -0.04 2.15 2.00 1lwrA4 MET 12 HB3 -0.05 -0.00 0.09 -0.04 2.03 2.03 1lwrA4 MET 12 HG2 -0.08 0.07 -0.17 -0.04 2.63 2.41 1lwrA4 MET 12 HG3 -0.15 -0.02 -0.02 -0.04 2.56 2.34 1lwrA4 MET 12 HE3 0.05 -0.01 -0.07 -0.04 2.10 2.02 1lwrA4 GLY 13 H -0.12 0.72 0.35 -0.55 8.43 8.84 1lwrA4 GLY 13 HA2 -0.06 0.15 0.58 -0.51 4.01 4.17 1lwrA4 GLY 13 HA3 -0.07 0.02 0.34 -0.51 4.01 3.79 1lwrA4 GLU 14 H -0.02 0.20 0.16 -0.55 8.60 8.40 1lwrA4 GLU 14 HA 0.01 0.11 0.24 -0.75 4.29 3.90 1lwrA4 GLU 14 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1lwrA4 GLU 14 HB3 0.02 0.05 0.18 -0.04 1.99 2.20 1lwrA4 GLU 14 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 1lwrA4 GLU 14 HG3 -0.01 -0.03 0.13 -0.04 2.34 2.39 1lwrA4 ASP 15 H -0.02 -0.02 -1.24 -0.55 8.40 6.56 1lwrA4 ASP 15 HA 0.08 0.18 0.59 -0.75 4.63 4.73 1lwrA4 ASP 15 HB2 -0.06 -0.12 -0.05 -0.04 2.71 2.44 1lwrA4 ASP 15 HB3 0.03 0.06 0.01 -0.04 2.70 2.75 1lwrA4 GLY 16 H -0.06 0.51 -0.01 -0.55 8.43 8.33 1lwrA4 GLY 16 HA2 -0.06 0.03 0.33 -0.51 4.01 3.80 1lwrA4 GLY 16 HA3 -0.21 0.26 0.62 -0.51 4.01 4.17 1lwrA4 ASN 17 H -0.39 0.20 -0.66 -0.55 8.53 7.14 1lwrA4 ASN 17 HA -0.35 0.18 0.56 -0.75 4.76 4.40 1lwrA4 ASN 17 HB2 -0.41 -0.25 0.13 -0.04 2.88 2.31 1lwrA4 ASN 17 HB3 -0.94 0.13 -0.20 -0.04 2.79 1.73 1lwrA4 ASN 17 HD21 -0.51 0.58 -0.02 -0.04 7.03 7.04 1lwrA4 ASN 17 HD22 0.09 0.00 -0.05 -0.04 7.74 7.74 1lwrA4 SER 18 H -0.19 0.17 -0.08 -0.55 8.46 7.81 1lwrA4 SER 18 HA -0.13 0.21 0.95 -0.75 4.49 4.77 1lwrA4 SER 18 HB2 -0.09 -0.15 0.17 -0.04 3.95 3.84 1lwrA4 SER 18 HB3 -0.09 0.10 0.03 -0.04 3.93 3.93 1lwrA4 ILE 19 H -0.16 0.77 0.27 -0.55 8.25 8.58 1lwrA4 ILE 19 HA -0.28 0.16 0.85 -0.75 4.18 4.17 1lwrA4 ILE 19 HB -0.22 0.06 0.08 -0.04 1.89 1.77 1lwrA4 ILE 19 HG12 -0.28 -0.15 -0.44 -0.04 1.49 0.57 1lwrA4 ILE 19 HG13 -0.34 0.01 -0.23 -0.04 1.21 0.61 1lwrA4 ILE 19 HG23 -0.39 -0.00 -0.33 -0.04 0.93 0.17 1lwrA4 ILE 19 HD13 -1.03 0.03 -0.18 -0.04 0.88 -0.34 1lwrA4 LYS 20 H -0.23 0.70 0.38 -0.55 8.42 8.72 1lwrA4 LYS 20 HA -0.20 0.16 1.03 -0.75 4.32 4.56 1lwrA4 LYS 20 HB2 -0.19 0.01 0.16 -0.04 1.87 1.81 1lwrA4 LYS 20 HB3 -0.24 0.02 -0.03 -0.04 1.79 1.50 1lwrA4 LYS 20 HG2 -0.18 0.03 -0.12 -0.04 1.46 1.16 1lwrA4 LYS 20 HG3 -0.16 -0.08 -0.31 -0.04 1.46 0.87 1lwrA4 LYS 20 HD2 -0.15 -0.01 -0.11 -0.04 1.69 1.39 1lwrA4 LYS 20 HD3 -0.22 0.02 -0.09 -0.04 1.68 1.36 1lwrA4 LYS 20 HE2 -0.13 0.02 -0.12 -0.04 2.99 2.72 1lwrA4 LYS 20 HE3 -0.11 -0.06 -0.14 -0.04 2.99 2.65 1lwrA4 VAL 21 H -0.21 0.73 0.31 -0.55 8.24 8.53 1lwrA4 VAL 21 HA -0.55 0.21 0.88 -0.75 4.13 3.92 1lwrA4 VAL 21 HB -0.23 -0.03 0.12 -0.04 2.12 1.94 1lwrA4 VAL 21 HG13 -0.42 0.01 -0.25 -0.04 0.97 0.27 1lwrA4 VAL 21 HG23 -0.37 -0.01 -0.26 -0.04 0.95 0.27 1lwrA4 ASN 22 H -0.29 0.75 0.29 -0.55 8.53 8.74 1lwrA4 ASN 22 HA -0.08 0.11 0.79 -0.75 4.76 4.82 1lwrA4 ASN 22 HB2 -0.13 0.06 0.10 -0.04 2.88 2.86 1lwrA4 ASN 22 HB3 -0.08 -0.00 -0.08 -0.04 2.79 2.58 1lwrA4 ASN 22 HD21 -0.05 0.01 -0.07 -0.04 7.03 6.88 1lwrA4 ASN 22 HD22 -0.05 -0.03 -0.07 -0.04 7.74 7.55 1lwrA4 LEU 23 H -0.11 0.68 0.35 -0.55 8.37 8.75 1lwrA4 LEU 23 HA -0.16 0.14 0.55 -0.75 4.35 4.14 1lwrA4 LEU 23 HB2 -0.29 0.07 -0.04 -0.04 1.64 1.34 1lwrA4 LEU 23 HB3 -0.45 -0.00 -0.15 -0.04 1.64 1.00 1lwrA4 LEU 23 HG -0.29 -0.05 -0.17 -0.04 1.64 1.09 1lwrA4 LEU 23 HD13 -1.25 -0.00 -0.33 -0.04 0.93 -0.69 1lwrA4 LEU 23 HD23 -0.29 0.01 -0.35 -0.04 0.89 0.22 1lwrA4 ILE 24 H -0.05 0.79 0.35 -0.55 8.25 8.79 1lwrA4 ILE 24 HA -0.01 0.11 0.74 -0.75 4.18 4.26 1lwrA4 ILE 24 HB -0.00 -0.14 0.29 -0.04 1.89 2.00 1lwrA4 ILE 24 HG12 -0.04 0.15 -0.05 -0.04 1.49 1.52 1lwrA4 ILE 24 HG13 -0.01 -0.06 -0.07 -0.04 1.21 1.03 1lwrA4 ILE 24 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 1lwrA4 ILE 24 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.66 1lwrA4 LYS 25 H 0.02 0.23 0.17 -0.55 8.42 8.29 1lwrA4 LYS 25 HA 0.05 0.06 0.49 -0.75 4.32 4.17 1lwrA4 LYS 25 HB2 0.04 0.03 0.10 -0.04 1.87 2.00 1lwrA4 LYS 25 HB3 0.04 -0.07 -0.06 -0.04 1.79 1.65 1lwrA4 LYS 25 HG2 0.14 0.01 -0.10 -0.04 1.46 1.47 1lwrA4 LYS 25 HG3 0.12 0.09 -0.06 -0.04 1.46 1.57 1lwrA4 LYS 25 HD2 0.04 -0.08 -0.05 -0.04 1.69 1.56 1lwrA4 LYS 25 HD3 0.11 0.02 -0.08 -0.04 1.68 1.69 1lwrA4 LYS 25 HE2 0.10 0.10 -0.00 -0.04 2.99 3.14 1lwrA4 LYS 25 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1lwrA4 GLN 26 H 0.03 0.10 0.01 -0.55 8.47 8.07 1lwrA4 GLN 26 HA 0.01 0.22 0.91 -0.75 4.36 4.74 1lwrA4 GLN 26 HB2 0.02 0.01 -0.03 -0.04 2.15 2.10 1lwrA4 GLN 26 HB3 0.01 0.06 -0.15 -0.04 2.02 1.90 1lwrA4 GLN 26 HG2 0.03 -0.03 0.08 -0.04 2.40 2.44 1lwrA4 GLN 26 HG3 0.02 -0.05 0.05 -0.04 2.39 2.37 1lwrA4 GLN 26 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1lwrA4 GLN 26 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.60 1lwrA4 ASP 27 H 0.02 0.24 0.07 -0.55 8.40 8.18 1lwrA4 ASP 27 HA 0.01 0.12 0.93 -0.75 4.63 4.94 1lwrA4 ASP 27 HB2 0.01 0.01 0.21 -0.04 2.71 2.90 1lwrA4 ASP 27 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 1lwrA4 ASP 28 H 0.00 -0.04 0.15 -0.55 8.40 7.96 1lwrA4 ASP 28 HA -0.00 0.19 0.86 -0.75 4.63 4.92 1lwrA4 ASP 28 HB2 -0.01 -0.14 -0.08 -0.04 2.71 2.45 1lwrA4 ASP 28 HB3 -0.01 0.12 -0.07 -0.04 2.70 2.70 1lwrA4 GLY 29 H -0.00 -0.24 0.21 -0.55 8.43 7.85 1lwrA4 GLY 29 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1lwrA4 GLY 29 HA3 -0.01 0.34 0.88 -0.51 4.01 4.72 1lwrA4 GLY 30 H -0.00 -0.03 0.19 -0.55 8.43 8.05 1lwrA4 GLY 30 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1lwrA4 GLY 30 HA3 -0.01 0.24 0.74 -0.51 4.01 4.47 1lwrA4 SER 31 H -0.00 -0.27 -0.05 -0.55 8.46 7.59 1lwrA4 SER 31 HA -0.01 -0.04 0.17 -0.75 4.49 3.86 1lwrA4 SER 31 HB2 -0.00 0.15 -0.11 -0.04 3.95 3.95 1lwrA4 SER 31 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 1lwrA4 PRO 32 HA -0.03 0.23 0.62 -0.51 4.44 4.75 1lwrA4 PRO 32 HB2 -0.04 -0.15 0.19 -0.04 2.28 2.24 1lwrA4 PRO 32 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 1lwrA4 PRO 32 HG2 -0.02 0.04 -0.13 -0.04 2.03 1.88 1lwrA4 PRO 32 HG3 -0.02 0.24 -0.17 -0.04 2.03 2.03 1lwrA4 PRO 32 HD2 -0.02 0.04 -0.32 -0.04 3.68 3.34 1lwrA4 PRO 32 HD3 -0.01 -0.12 -0.98 -0.04 3.65 2.49 1lwrA4 ILE 33 H -0.05 0.36 -0.67 -0.55 8.25 7.34 1lwrA4 ILE 33 HA -0.13 0.14 0.58 -0.75 4.18 4.02 1lwrA4 ILE 33 HB -0.06 0.01 -0.03 -0.04 1.89 1.77 1lwrA4 ILE 33 HG12 -0.03 -0.19 -0.23 -0.04 1.49 0.99 1lwrA4 ILE 33 HG13 0.00 -0.03 -0.11 -0.04 1.21 1.04 1lwrA4 ILE 33 HG23 -0.24 0.03 -0.12 -0.04 0.93 0.55 1lwrA4 ILE 33 HD13 -0.05 0.02 -0.18 -0.04 0.88 0.63 1lwrA4 ARG 34 H -0.30 0.93 0.31 -0.55 8.46 8.84 1lwrA4 ARG 34 HA -0.23 0.05 0.71 -0.75 4.34 4.11 1lwrA4 ARG 34 HB2 -0.38 -0.01 -0.14 -0.04 1.90 1.33 1lwrA4 ARG 34 HB3 -0.34 -0.04 -0.07 -0.04 1.80 1.31 1lwrA4 ARG 34 HG2 -0.10 0.03 -0.10 -0.04 1.67 1.45 1lwrA4 ARG 34 HG3 -0.14 0.04 -0.67 -0.04 1.67 0.86 1lwrA4 ARG 34 HD2 -0.06 0.01 -0.10 -0.04 3.22 3.04 1lwrA4 ARG 34 HD3 -0.10 -0.03 -0.26 -0.04 3.22 2.79 1lwrA4 HIS 35 H -0.21 -0.11 0.26 -0.55 8.41 7.81 1lwrA4 HIS 35 HA -0.23 0.08 0.37 -0.75 4.63 4.10 1lwrA4 HIS 35 HB2 -0.06 0.00 0.04 -0.04 3.26 3.20 1lwrA4 HIS 35 HB3 -0.08 -0.09 -0.62 -0.04 3.20 2.37 1lwrA4 HIS 35 HD2 -0.09 -0.07 -0.47 -0.04 6.97 6.29 1lwrA4 HIS 35 HE1 -0.05 0.00 -0.13 -0.04 7.75 7.53 1lwrA4 TYR 36 H 0.19 0.11 0.26 -0.55 8.29 8.29 1lwrA4 TYR 36 HA 0.11 0.26 0.94 -0.75 4.56 5.12 1lwrA4 TYR 36 HB2 0.03 -0.12 -0.04 -0.04 3.06 2.89 1lwrA4 TYR 36 HB3 0.04 0.11 -0.01 -0.04 2.98 3.07 1lwrA4 TYR 36 HD2 0.01 0.00 -0.17 -0.04 7.15 6.95 1lwrA4 TYR 36 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 1lwrA4 LEU 37 H 0.20 0.79 0.27 -0.55 8.37 9.07 1lwrA4 LEU 37 HA 0.06 0.18 1.01 -0.75 4.35 4.86 1lwrA4 LEU 37 HB2 0.06 -0.07 0.19 -0.04 1.64 1.78 1lwrA4 LEU 37 HB3 0.03 0.02 0.05 -0.04 1.64 1.70 1lwrA4 LEU 37 HG 0.12 0.00 -0.18 -0.04 1.64 1.54 1lwrA4 LEU 37 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 1lwrA4 LEU 37 HD23 0.02 0.03 -0.16 -0.04 0.89 0.73 1lwrA4 VAL 38 H 0.07 0.71 0.34 -0.55 8.24 8.81 1lwrA4 VAL 38 HA 0.11 0.26 1.12 -0.75 4.13 4.87 1lwrA4 VAL 38 HB 0.04 0.00 0.14 -0.04 2.12 2.27 1lwrA4 VAL 38 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 1lwrA4 VAL 38 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.72 1lwrA4 LYS 39 H 0.17 0.71 0.39 -0.55 8.42 9.13 1lwrA4 LYS 39 HA 0.26 0.13 0.88 -0.75 4.32 4.84 1lwrA4 LYS 39 HB2 0.03 0.01 -0.06 -0.04 1.87 1.82 1lwrA4 LYS 39 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 1lwrA4 LYS 39 HG2 0.42 -0.03 -0.15 -0.04 1.46 1.65 1lwrA4 LYS 39 HG3 0.21 0.11 0.10 -0.04 1.46 1.84 1lwrA4 LYS 39 HD2 -0.71 -0.02 -0.03 -0.04 1.69 0.89 1lwrA4 LYS 39 HD3 -0.75 -0.04 -0.02 -0.04 1.68 0.84 1lwrA4 LYS 39 HE2 -0.06 0.04 -0.00 -0.04 2.99 2.93 1lwrA4 LYS 39 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.76 1lwrA4 TYR 40 H 0.64 0.27 0.20 -0.55 8.29 8.85 1lwrA4 TYR 40 HA 0.49 0.22 0.95 -0.75 4.56 5.46 1lwrA4 TYR 40 HB2 0.33 0.16 0.11 -0.04 3.06 3.62 1lwrA4 TYR 40 HB3 0.27 -0.05 -0.19 -0.04 2.98 2.96 1lwrA4 TYR 40 HD2 0.33 -0.02 -0.09 -0.04 7.15 7.33 1lwrA4 TYR 40 HE2 0.13 0.03 -0.16 -0.04 6.85 6.80 1lwrA4 ARG 41 H 0.29 0.71 0.44 -0.55 8.46 9.35 1lwrA4 ARG 41 HA -0.29 0.14 0.84 -0.75 4.34 4.28 1lwrA4 ARG 41 HB2 -0.54 0.18 0.31 -0.04 1.90 1.81 1lwrA4 ARG 41 HB3 -0.74 -0.31 0.10 -0.04 1.80 0.82 1lwrA4 ARG 41 HG2 0.05 0.04 0.12 -0.04 1.67 1.84 1lwrA4 ARG 41 HG3 -0.21 0.03 -0.15 -0.04 1.67 1.29 1lwrA4 ARG 41 HD2 -1.60 -0.06 0.01 -0.04 3.22 1.53 1lwrA4 ARG 41 HD3 -0.24 0.02 -0.04 -0.04 3.22 2.92 1lwrA4 ALA 42 H -0.41 0.58 0.36 -0.55 8.40 8.38 1lwrA4 ALA 42 HA -1.18 0.29 1.03 -0.75 4.34 3.73 1lwrA4 ALA 42 HB3 -0.75 -0.06 0.10 -0.04 1.41 0.66 1lwrA4 LEU 43 H -0.50 0.24 0.23 -0.55 8.37 7.80 1lwrA4 LEU 43 HA -0.21 0.20 0.82 -0.75 4.35 4.41 1lwrA4 LEU 43 HB2 -0.19 -0.08 0.31 -0.04 1.64 1.63 1lwrA4 LEU 43 HB3 -0.13 0.02 0.30 -0.04 1.64 1.80 1lwrA4 LEU 43 HG -0.10 0.05 0.17 -0.04 1.64 1.72 1lwrA4 LEU 43 HD13 -0.11 0.01 0.03 -0.04 0.93 0.82 1lwrA4 LEU 43 HD23 -0.06 0.01 0.10 -0.04 0.89 0.90 1lwrA4 ALA 44 H -0.25 0.09 -0.77 -0.55 8.40 6.92 1lwrA4 ALA 44 HA -0.10 0.19 0.70 -0.75 4.34 4.37 1lwrA4 ALA 44 HB3 -0.08 -0.01 -0.03 -0.04 1.41 1.25 1lwrA4 SER 45 H -0.19 0.03 0.14 -0.55 8.46 7.89 1lwrA4 SER 45 HA -0.15 0.23 0.88 -0.75 4.49 4.69 1lwrA4 SER 45 HB2 -0.12 0.02 -0.06 -0.04 3.95 3.76 1lwrA4 SER 45 HB3 -0.09 0.07 0.09 -0.04 3.93 3.96 1lwrA4 GLU 46 H -0.21 0.17 0.14 -0.55 8.60 8.16 1lwrA4 GLU 46 HA -0.61 0.08 0.84 -0.75 4.29 3.85 1lwrA4 GLU 46 HB2 -1.38 -0.03 0.08 -0.04 2.09 0.72 1lwrA4 GLU 46 HB3 -0.50 0.02 0.01 -0.04 1.99 1.48 1lwrA4 GLU 46 HG2 -0.20 -0.04 0.08 -0.04 2.34 2.14 1lwrA4 GLU 46 HG3 -0.26 0.10 -0.27 -0.04 2.34 1.87 1lwrA4 TRP 47 H -1.11 0.05 0.08 -0.55 7.97 6.45 1lwrA4 TRP 47 HA 0.03 0.03 0.32 -0.75 4.62 4.25 1lwrA4 TRP 47 HB2 0.00 0.04 0.03 -0.04 3.23 3.27 1lwrA4 TRP 47 HB3 0.03 0.03 0.05 -0.04 3.23 3.30 1lwrA4 TRP 47 HD1 -0.01 0.03 -0.06 -0.04 7.22 7.13 1lwrA4 TRP 47 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.12 1lwrA4 TRP 47 HE3 0.09 0.05 -0.14 -0.04 7.59 7.54 1lwrA4 TRP 47 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.32 1lwrA4 TRP 47 HZ3 0.27 0.03 -0.10 -0.04 7.13 7.29 1lwrA4 TRP 47 HH2 0.05 0.01 -0.05 -0.04 7.19 7.16 1lwrA4 LYS 48 H 0.10 0.52 0.22 -0.55 8.42 8.71 1lwrA4 LYS 48 HA 0.06 0.12 0.59 -0.75 4.32 4.33 1lwrA4 LYS 48 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 1lwrA4 LYS 48 HB3 0.07 0.03 0.06 -0.04 1.79 1.91 1lwrA4 LYS 48 HG2 -0.23 -0.03 -0.04 -0.04 1.46 1.12 1lwrA4 LYS 48 HG3 -0.40 -0.07 -0.07 -0.04 1.46 0.88 1lwrA4 LYS 48 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1lwrA4 LYS 48 HD3 -0.05 0.10 -0.12 -0.04 1.68 1.58 1lwrA4 LYS 48 HE2 -0.15 -0.06 -0.08 -0.04 2.99 2.66 1lwrA4 LYS 48 HE3 -0.07 -0.04 -0.04 -0.04 2.99 2.80 1lwrA4 PRO 49 HA 0.10 -0.02 0.43 -0.51 4.44 4.44 1lwrA4 PRO 49 HB2 0.10 0.03 0.19 -0.04 2.28 2.56 1lwrA4 PRO 49 HB3 0.07 0.02 0.15 -0.04 2.02 2.21 1lwrA4 PRO 49 HG2 0.08 0.01 0.12 -0.04 2.03 2.21 1lwrA4 PRO 49 HG3 0.06 0.03 0.13 -0.04 2.03 2.22 1lwrA4 PRO 49 HD2 0.09 0.05 0.21 -0.04 3.68 3.99 1lwrA4 PRO 49 HD3 0.07 0.16 0.24 -0.04 3.65 4.08 1lwrA4 GLU 50 H 0.11 0.01 0.29 -0.55 8.60 8.46 1lwrA4 GLU 50 HA 0.18 0.03 0.45 -0.75 4.29 4.20 1lwrA4 GLU 50 HB2 0.09 0.20 0.22 -0.04 2.09 2.56 1lwrA4 GLU 50 HB3 0.11 -0.03 0.22 -0.04 1.99 2.25 1lwrA4 GLU 50 HG2 0.05 -0.07 0.04 -0.04 2.34 2.32 1lwrA4 GLU 50 HG3 0.04 0.01 -0.35 -0.04 2.34 1.99 1lwrA4 ILE 51 H 0.08 0.62 0.41 -0.55 8.25 8.80 1lwrA4 ILE 51 HA 0.03 0.13 0.84 -0.75 4.18 4.43 1lwrA4 ILE 51 HB 0.04 0.10 -0.12 -0.04 1.89 1.87 1lwrA4 ILE 51 HG12 0.01 0.05 -0.18 -0.04 1.49 1.33 1lwrA4 ILE 51 HG13 0.02 -0.04 0.17 -0.04 1.21 1.31 1lwrA4 ILE 51 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.87 1lwrA4 ILE 51 HD13 0.01 -0.01 0.01 -0.04 0.88 0.84 1lwrA4 ARG 52 H -0.00 0.18 0.21 -0.55 8.46 8.30 1lwrA4 ARG 52 HA 0.01 0.28 1.18 -0.75 4.34 5.05 1lwrA4 ARG 52 HB2 -0.07 -0.03 0.05 -0.04 1.90 1.81 1lwrA4 ARG 52 HB3 -0.07 -0.03 0.14 -0.04 1.80 1.79 1lwrA4 ARG 52 HG2 -0.21 0.22 -0.15 -0.04 1.67 1.49 1lwrA4 ARG 52 HG3 -0.22 0.07 0.08 -0.04 1.67 1.56 1lwrA4 ARG 52 HD2 -0.20 -0.04 -0.03 -0.04 3.22 2.91 1lwrA4 ARG 52 HD3 -0.63 -0.01 -0.07 -0.04 3.22 2.47 1lwrA4 LEU 53 H 0.06 0.56 0.37 -0.55 8.37 8.81 1lwrA4 LEU 53 HA 0.03 0.13 0.56 -0.75 4.35 4.32 1lwrA4 LEU 53 HB2 0.25 -0.35 0.25 -0.04 1.64 1.74 1lwrA4 LEU 53 HB3 0.14 0.06 0.20 -0.04 1.64 2.00 1lwrA4 LEU 53 HG 0.17 0.01 -0.01 -0.04 1.64 1.77 1lwrA4 LEU 53 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1lwrA4 LEU 53 HD23 0.02 -0.03 -0.18 -0.04 0.89 0.66 1lwrA4 PRO 54 HA 0.01 0.12 0.57 -0.51 4.44 4.63 1lwrA4 PRO 54 HB2 0.01 0.08 -0.19 -0.04 2.28 2.13 1lwrA4 PRO 54 HB3 0.00 0.05 0.08 -0.04 2.02 2.12 1lwrA4 PRO 54 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1lwrA4 PRO 54 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1lwrA4 PRO 54 HD2 0.02 0.06 0.27 -0.04 3.68 3.98 1lwrA4 PRO 54 HD3 0.00 0.20 0.22 -0.04 3.65 4.04 1lwrA4 SER 55 H 0.03 0.16 0.10 -0.55 8.46 8.21 1lwrA4 SER 55 HA 0.04 -0.07 0.38 -0.75 4.49 4.09 1lwrA4 SER 55 HB2 0.07 0.03 0.14 -0.04 3.95 4.15 1lwrA4 SER 55 HB3 0.01 0.05 0.25 -0.04 3.93 4.19 1lwrA4 GLY 56 H -0.08 0.17 0.51 -0.55 8.43 8.49 1lwrA4 GLY 56 HA2 -0.07 0.06 0.27 -0.51 4.01 3.76 1lwrA4 GLY 56 HA3 -0.03 0.23 0.90 -0.51 4.01 4.60 1lwrA4 SER 57 H 0.15 0.01 0.15 -0.55 8.46 8.22 1lwrA4 SER 57 HA 0.01 0.17 0.80 -0.75 4.49 4.72 1lwrA4 SER 57 HB2 0.07 0.04 0.12 -0.04 3.95 4.15 1lwrA4 SER 57 HB3 0.23 0.01 0.02 -0.04 3.93 4.15 1lwrA4 ASP 58 H -0.11 0.11 0.22 -0.55 8.40 8.06 1lwrA4 ASP 58 HA 0.01 0.26 0.82 -0.75 4.63 4.97 1lwrA4 ASP 58 HB2 0.02 0.05 0.06 -0.04 2.71 2.81 1lwrA4 ASP 58 HB3 0.02 -0.03 0.13 -0.04 2.70 2.78 1lwrA4 HIS 59 H -0.31 0.07 0.14 -0.55 8.41 7.77 1lwrA4 HIS 59 HA -0.19 0.12 0.78 -0.75 4.63 4.58 1lwrA4 HIS 59 HB2 -0.14 0.17 0.08 -0.04 3.26 3.33 1lwrA4 HIS 59 HB3 -0.10 0.02 -0.26 -0.04 3.20 2.80 1lwrA4 HIS 59 HD2 -0.09 -0.02 -0.50 -0.04 6.97 6.32 1lwrA4 HIS 59 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.64 1lwrA4 VAL 60 H -0.04 0.75 0.35 -0.55 8.24 8.76 1lwrA4 VAL 60 HA -0.02 0.12 0.60 -0.75 4.13 4.09 1lwrA4 VAL 60 HB -0.09 0.03 -0.09 -0.04 2.12 1.92 1lwrA4 VAL 60 HG13 -0.13 0.01 -0.14 -0.04 0.97 0.66 1lwrA4 VAL 60 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.82 1lwrA4 MET 61 H -0.03 0.23 0.15 -0.55 8.47 8.27 1lwrA4 MET 61 HA -0.12 0.21 1.04 -0.75 4.52 4.88 1lwrA4 MET 61 HB2 -0.08 0.04 0.00 -0.04 2.15 2.08 1lwrA4 MET 61 HB3 -0.02 -0.03 -0.21 -0.04 2.03 1.73 1lwrA4 MET 61 HG2 0.01 -0.05 0.07 -0.04 2.63 2.61 1lwrA4 MET 61 HG3 -0.03 0.01 -0.22 -0.04 2.56 2.29 1lwrA4 MET 61 HE3 0.18 -0.01 -0.10 -0.04 2.10 2.14 1lwrA4 LEU 62 H -0.15 0.67 0.29 -0.55 8.37 8.63 1lwrA4 LEU 62 HA -0.08 0.16 0.64 -0.75 4.35 4.31 1lwrA4 LEU 62 HB2 -0.10 0.02 -0.08 -0.04 1.64 1.45 1lwrA4 LEU 62 HB3 -0.45 0.07 -0.15 -0.04 1.64 1.08 1lwrA4 LEU 62 HG -0.18 0.06 0.14 -0.04 1.64 1.61 1lwrA4 LEU 62 HD13 0.02 -0.02 -0.25 -0.04 0.93 0.64 1lwrA4 LEU 62 HD23 -0.33 0.00 -0.23 -0.04 0.89 0.30 1lwrA4 LYS 63 H -0.01 0.28 0.10 -0.55 8.42 8.23 1lwrA4 LYS 63 HA -0.07 0.10 1.07 -0.75 4.32 4.66 1lwrA4 LYS 63 HB2 -0.02 -0.00 -0.02 -0.04 1.87 1.78 1lwrA4 LYS 63 HB3 -0.02 0.06 -0.05 -0.04 1.79 1.75 1lwrA4 LYS 63 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.37 1lwrA4 LYS 63 HG3 -0.07 -0.07 0.17 -0.04 1.46 1.46 1lwrA4 LYS 63 HD2 -0.08 -0.05 -0.17 -0.04 1.69 1.35 1lwrA4 LYS 63 HD3 -0.08 -0.03 -0.68 -0.04 1.68 0.85 1lwrA4 LYS 63 HE2 -0.05 0.01 -0.17 -0.04 2.99 2.73 1lwrA4 LYS 63 HE3 -0.03 0.03 -0.15 -0.04 2.99 2.80 1lwrA4 SER 64 H -0.09 0.55 0.32 -0.55 8.46 8.70 1lwrA4 SER 64 HA -0.02 0.02 0.32 -0.75 4.49 4.06 1lwrA4 SER 64 HB2 0.03 -0.09 -0.33 -0.04 3.95 3.52 1lwrA4 SER 64 HB3 0.04 0.14 0.40 -0.04 3.93 4.46 1lwrA4 LEU 65 H -0.15 0.12 0.11 -0.55 8.37 7.90 1lwrA4 LEU 65 HA 0.05 0.21 0.64 -0.75 4.35 4.49 1lwrA4 LEU 65 HB2 -0.30 -0.02 -0.06 -0.04 1.64 1.22 1lwrA4 LEU 65 HB3 -0.31 -0.06 0.01 -0.04 1.64 1.24 1lwrA4 LEU 65 HG -0.15 0.00 -0.19 -0.04 1.64 1.26 1lwrA4 LEU 65 HD13 0.26 0.03 -0.11 -0.04 0.93 1.06 1lwrA4 LEU 65 HD23 0.04 0.02 -0.61 -0.04 0.89 0.30 1lwrA4 ASP 66 H 0.25 0.07 0.06 -0.55 8.40 8.22 1lwrA4 ASP 66 HA 0.16 0.06 0.28 -0.75 4.63 4.37 1lwrA4 ASP 66 HB2 0.19 -0.09 0.06 -0.04 2.71 2.83 1lwrA4 ASP 66 HB3 0.13 0.14 -0.04 -0.04 2.70 2.88 1lwrA4 TRP 67 H 0.42 0.08 0.14 -0.55 7.97 8.07 1lwrA4 TRP 67 HA 0.06 0.12 0.42 -0.75 4.62 4.47 1lwrA4 TRP 67 HB2 0.03 -0.02 0.08 -0.04 3.23 3.28 1lwrA4 TRP 67 HB3 0.03 -0.11 0.04 -0.04 3.23 3.14 1lwrA4 TRP 67 HD1 0.03 -0.02 0.05 -0.04 7.22 7.24 1lwrA4 TRP 67 HE1 0.02 0.01 -0.04 -0.04 10.20 10.15 1lwrA4 TRP 67 HE3 0.03 -0.02 -0.72 -0.04 7.59 6.84 1lwrA4 TRP 67 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 1lwrA4 TRP 67 HZ3 0.02 0.04 -0.26 -0.04 7.13 6.89 1lwrA4 TRP 67 HH2 0.01 0.18 0.05 -0.04 7.19 7.38 1lwrA4 ASN 68 H 0.29 0.75 0.20 -0.55 8.53 9.22 1lwrA4 ASN 68 HA 0.12 0.09 0.22 -0.75 4.76 4.43 1lwrA4 ASN 68 HB2 0.16 -0.17 -0.03 -0.04 2.88 2.79 1lwrA4 ASN 68 HB3 0.12 0.12 0.06 -0.04 2.79 3.04 1lwrA4 ASN 68 HD21 0.05 0.01 0.07 -0.04 7.03 7.13 1lwrA4 ASN 68 HD22 0.04 -0.01 0.04 -0.04 7.74 7.76 1lwrA4 ALA 69 H 0.11 0.13 -0.18 -0.55 8.40 7.91 1lwrA4 ALA 69 HA 0.01 0.18 0.85 -0.75 4.34 4.63 1lwrA4 ALA 69 HB3 0.11 0.02 -0.11 -0.04 1.41 1.39 1lwrA4 GLU 70 H -0.11 0.14 0.22 -0.55 8.60 8.29 1lwrA4 GLU 70 HA -0.12 0.17 1.01 -0.75 4.29 4.60 1lwrA4 GLU 70 HB2 -0.14 -0.04 0.12 -0.04 2.09 1.99 1lwrA4 GLU 70 HB3 -0.16 0.07 0.01 -0.04 1.99 1.87 1lwrA4 GLU 70 HG2 -0.08 0.04 -0.03 -0.04 2.34 2.23 1lwrA4 GLU 70 HG3 -0.06 -0.04 -0.11 -0.04 2.34 2.10 1lwrA4 TYR 71 H -0.42 0.78 0.42 -0.55 8.29 8.52 1lwrA4 TYR 71 HA -0.22 0.24 1.08 -0.75 4.56 4.91 1lwrA4 TYR 71 HB2 -1.83 -0.01 -0.08 -0.04 3.06 1.10 1lwrA4 TYR 71 HB3 -0.28 0.01 -0.19 -0.04 2.98 2.48 1lwrA4 TYR 71 HD2 -0.02 0.03 -0.39 -0.04 7.15 6.73 1lwrA4 TYR 71 HE2 -0.10 0.08 -0.16 -0.04 6.85 6.63 1lwrA4 GLU 72 H -0.00 0.74 0.34 -0.55 8.60 9.13 1lwrA4 GLU 72 HA 0.01 0.20 0.98 -0.75 4.29 4.73 1lwrA4 GLU 72 HB2 0.16 -0.04 0.17 -0.04 2.09 2.34 1lwrA4 GLU 72 HB3 0.48 0.02 -0.03 -0.04 1.99 2.41 1lwrA4 GLU 72 HG2 0.16 -0.00 -0.08 -0.04 2.34 2.38 1lwrA4 GLU 72 HG3 0.17 0.04 -0.06 -0.04 2.34 2.45 1lwrA4 VAL 73 H 0.11 0.81 0.34 -0.55 8.24 8.94 1lwrA4 VAL 73 HA 0.45 0.13 1.03 -0.75 4.13 4.98 1lwrA4 VAL 73 HB 0.42 0.01 0.12 -0.04 2.12 2.63 1lwrA4 VAL 73 HG13 0.11 -0.00 -0.26 -0.04 0.97 0.78 1lwrA4 VAL 73 HG23 0.51 -0.02 -0.25 -0.04 0.95 1.15 1lwrA4 TYR 74 H 0.45 0.73 0.39 -0.55 8.29 9.31 1lwrA4 TYR 74 HA 0.29 0.23 1.06 -0.75 4.56 5.37 1lwrA4 TYR 74 HB2 0.11 0.05 0.20 -0.04 3.06 3.38 1lwrA4 TYR 74 HB3 0.05 -0.01 -0.01 -0.04 2.98 2.96 1lwrA4 TYR 74 HD2 0.24 0.04 -0.15 -0.04 7.15 7.23 1lwrA4 TYR 74 HE2 -0.05 -0.00 -0.10 -0.04 6.85 6.66 1lwrA4 VAL 75 H 0.22 0.70 0.31 -0.55 8.24 8.91 1lwrA4 VAL 75 HA 0.13 0.23 1.08 -0.75 4.13 4.82 1lwrA4 VAL 75 HB 0.05 0.01 0.07 -0.04 2.12 2.21 1lwrA4 VAL 75 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.68 1lwrA4 VAL 75 HG23 0.01 -0.02 -0.28 -0.04 0.95 0.62 1lwrA4 VAL 76 H 0.13 0.67 0.37 -0.55 8.24 8.85 1lwrA4 VAL 76 HA 0.11 0.27 0.87 -0.75 4.13 4.62 1lwrA4 VAL 76 HB 0.08 -0.09 0.03 -0.04 2.12 2.09 1lwrA4 VAL 76 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 1lwrA4 VAL 76 HG23 0.04 0.02 -0.05 -0.04 0.95 0.93 1lwrA4 ALA 77 H 0.08 0.64 0.30 -0.55 8.40 8.88 1lwrA4 ALA 77 HA 0.01 0.18 1.12 -0.75 4.34 4.90 1lwrA4 ALA 77 HB3 0.09 0.01 0.00 -0.04 1.41 1.46 1lwrA4 GLU 78 H -0.34 0.65 0.33 -0.55 8.60 8.70 1lwrA4 GLU 78 HA -0.08 0.07 1.09 -0.75 4.29 4.61 1lwrA4 GLU 78 HB2 -0.01 -0.09 -0.03 -0.04 2.09 1.92 1lwrA4 GLU 78 HB3 -0.76 0.19 0.10 -0.04 1.99 1.49 1lwrA4 GLU 78 HG2 -0.13 0.10 0.00 -0.04 2.34 2.27 1lwrA4 GLU 78 HG3 -0.03 -0.01 0.09 -0.04 2.34 2.35 1lwrA4 ASN 79 H -0.09 0.76 0.36 -0.55 8.53 9.02 1lwrA4 ASN 79 HA -0.13 0.13 0.91 -0.75 4.76 4.92 1lwrA4 ASN 79 HB2 -0.06 -0.02 -0.29 -0.04 2.88 2.48 1lwrA4 ASN 79 HB3 -0.05 0.03 -0.23 -0.04 2.79 2.51 1lwrA4 ASN 79 HD21 -0.04 -0.11 -0.26 -0.04 7.03 6.58 1lwrA4 ASN 79 HD22 -0.03 0.02 -0.19 -0.04 7.74 7.50 1lwrA4 GLN 80 H -0.07 0.67 0.22 -0.55 8.47 8.75 1lwrA4 GLN 80 HA -0.05 -0.00 0.35 -0.75 4.36 3.90 1lwrA4 GLN 80 HB2 -0.04 0.07 0.15 -0.04 2.15 2.29 1lwrA4 GLN 80 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1lwrA4 GLN 80 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.25 1lwrA4 GLN 80 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.37 1lwrA4 GLN 80 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1lwrA4 GLN 80 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1lwrA4 GLN 81 H -0.03 0.03 -0.57 -0.55 8.47 7.35 1lwrA4 GLN 81 HA -0.02 0.16 0.90 -0.75 4.36 4.65 1lwrA4 GLN 81 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 1lwrA4 GLN 81 HB3 -0.01 0.05 0.22 -0.04 2.02 2.23 1lwrA4 GLN 81 HG2 -0.02 -0.08 -0.47 -0.04 2.40 1.79 1lwrA4 GLN 81 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 1lwrA4 GLN 81 HE21 -0.02 0.46 0.20 -0.04 6.97 7.57 1lwrA4 GLN 81 HE22 -0.01 -0.09 0.07 -0.04 7.69 7.61 1lwrA4 GLY 82 H -0.03 0.63 0.03 -0.55 8.43 8.51 1lwrA4 GLY 82 HA2 -0.01 -0.03 0.22 -0.51 4.01 3.67 1lwrA4 GLY 82 HA3 -0.02 0.22 0.87 -0.51 4.01 4.57 1lwrA4 LYS 83 H -0.01 0.17 0.20 -0.55 8.42 8.22 1lwrA4 LYS 83 HA -0.03 0.11 1.05 -0.75 4.32 4.70 1lwrA4 LYS 83 HB2 -0.00 -0.01 -0.02 -0.04 1.87 1.79 1lwrA4 LYS 83 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.75 1lwrA4 LYS 83 HG2 0.01 -0.00 -0.24 -0.04 1.46 1.18 1lwrA4 LYS 83 HG3 0.00 0.18 0.15 -0.04 1.46 1.75 1lwrA4 LYS 83 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.55 1lwrA4 LYS 83 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.52 1lwrA4 LYS 83 HE2 0.03 0.03 -0.10 -0.04 2.99 2.91 1lwrA4 LYS 83 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1lwrA4 SER 84 H -0.00 0.73 0.27 -0.55 8.46 8.92 1lwrA4 SER 84 HA 0.01 0.24 0.82 -0.75 4.49 4.80 1lwrA4 SER 84 HB2 -0.00 -0.06 -0.28 -0.04 3.95 3.56 1lwrA4 SER 84 HB3 0.02 -0.08 0.02 -0.04 3.93 3.84 1lwrA4 LYS 85 H 0.02 0.21 0.06 -0.55 8.42 8.15 1lwrA4 LYS 85 HA 0.02 -0.02 0.27 -0.75 4.32 3.84 1lwrA4 LYS 85 HB2 0.04 -0.05 0.06 -0.04 1.87 1.87 1lwrA4 LYS 85 HB3 0.04 0.02 0.10 -0.04 1.79 1.91 1lwrA4 LYS 85 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 1lwrA4 LYS 85 HG3 0.02 0.06 0.13 -0.04 1.46 1.62 1lwrA4 LYS 85 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1lwrA4 LYS 85 HD3 0.02 -0.02 0.07 -0.04 1.68 1.72 1lwrA4 LYS 85 HE2 0.03 0.03 0.05 -0.04 2.99 3.06 1lwrA4 LYS 85 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 1lwrA4 ALA 86 H 0.05 0.04 0.17 -0.55 8.40 8.11 1lwrA4 ALA 86 HA 0.11 0.29 0.61 -0.75 4.34 4.59 1lwrA4 ALA 86 HB3 0.11 -0.03 -0.03 -0.04 1.41 1.42 1lwrA4 ALA 87 H 0.14 0.72 0.43 -0.55 8.40 9.14 1lwrA4 ALA 87 HA 0.14 0.12 0.90 -0.75 4.34 4.74 1lwrA4 ALA 87 HB3 0.08 -0.01 0.04 -0.04 1.41 1.49 1lwrA4 HIS 88 H 0.17 0.18 0.17 -0.55 8.41 8.39 1lwrA4 HIS 88 HA -0.13 0.25 1.08 -0.75 4.63 5.07 1lwrA4 HIS 88 HB2 0.09 -0.01 -0.09 -0.04 3.26 3.22 1lwrA4 HIS 88 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.23 1lwrA4 HIS 88 HD2 -1.39 0.13 -0.30 -0.04 6.97 5.37 1lwrA4 HIS 88 HE1 -0.08 -0.02 -0.10 -0.04 7.75 7.50 1lwrA4 PHE 89 H -0.11 0.78 0.38 -0.55 8.34 8.84 1lwrA4 PHE 89 HA -0.16 0.15 0.93 -0.75 4.62 4.79 1lwrA4 PHE 89 HB2 -0.06 0.01 -0.08 -0.04 3.15 2.99 1lwrA4 PHE 89 HB3 -0.04 0.01 0.12 -0.04 3.06 3.10 1lwrA4 PHE 89 HD2 0.06 0.06 -0.14 -0.04 7.28 7.21 1lwrA4 PHE 89 HE2 -0.23 -0.06 -0.17 -0.04 7.38 6.88 1lwrA4 PHE 89 HZ -0.18 -0.07 -0.12 -0.04 7.32 6.91 1lwrA4 VAL 90 H -0.64 0.22 0.20 -0.55 8.24 7.48 1lwrA4 VAL 90 HA -0.32 0.26 1.15 -0.75 4.13 4.47 1lwrA4 VAL 90 HB -0.24 -0.01 0.03 -0.04 2.12 1.86 1lwrA4 VAL 90 HG13 -0.14 0.00 0.04 -0.04 0.97 0.82 1lwrA4 VAL 90 HG23 -0.50 0.02 -0.22 -0.04 0.95 0.20 1lwrA4 PHE 91 H -0.41 0.64 0.37 -0.55 8.34 8.39 1lwrA4 PHE 91 HA -0.19 0.11 0.54 -0.75 4.62 4.33 1lwrA4 PHE 91 HB2 -0.09 -0.01 0.11 -0.04 3.15 3.12 1lwrA4 PHE 91 HB3 -0.45 0.07 -0.29 -0.04 3.06 2.35 1lwrA4 PHE 91 HD2 -0.05 0.09 -0.40 -0.04 7.28 6.89 1lwrA4 PHE 91 HE2 0.06 -0.01 -0.30 -0.04 7.38 7.08 1lwrA4 PHE 91 HZ -0.18 -0.02 -0.23 -0.04 7.32 6.84 1lwrA4 ARG 92 H 0.18 0.21 0.19 -0.55 8.46 8.49 1lwrA4 ARG 92 HA -0.11 0.13 1.06 -0.75 4.34 4.66 1lwrA4 ARG 92 HB2 -0.02 -0.06 -0.07 -0.04 1.90 1.71 1lwrA4 ARG 92 HB3 0.04 0.01 0.03 -0.04 1.80 1.84 1lwrA4 ARG 92 HG2 0.04 0.14 0.03 -0.04 1.67 1.84 1lwrA4 ARG 92 HG3 -0.02 -0.11 -0.21 -0.04 1.67 1.29 1lwrA4 ARG 92 HD2 0.02 -0.03 -0.15 -0.04 3.22 3.02 1lwrA4 ARG 92 HD3 0.01 -0.06 -0.08 -0.04 3.22 3.05 1lwrA4 THR 93 H 0.08 0.61 0.31 -0.55 8.28 8.72 1lwrA4 THR 93 HA 0.07 0.06 0.58 -0.75 4.39 4.35 1lwrA4 THR 93 HB -0.24 0.03 0.16 -0.04 4.32 4.22 1lwrA4 THR 93 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 1lwrA4 SER 94 H -0.13 0.62 0.32 -0.55 8.46 8.72 1lwrA4 SER 94 HA 0.10 0.12 0.60 -0.75 4.49 4.56 1lwrA4 SER 94 HB2 0.13 -0.03 0.12 -0.04 3.95 4.14 1lwrA4 SER 94 HB3 0.20 -0.02 0.19 -0.04 3.93 4.27 1lwrA4 ALA 95 H 0.22 0.15 0.18 -0.55 8.40 8.41 1lwrA4 ALA 95 HA 0.30 0.06 0.80 -0.75 4.34 4.74 1lwrA4 ALA 95 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1lwrA4 GLN 96 H 0.12 0.13 0.04 -0.55 8.47 8.21 1lwrA4 GLN 96 HA -0.91 0.21 0.43 -0.75 4.36 3.34 1lwrA4 GLN 96 HB2 -0.86 -0.02 0.02 -0.04 2.15 1.25 1lwrA4 GLN 96 HB3 -0.34 0.03 0.07 -0.04 2.02 1.74 1lwrA4 GLN 96 HG2 -0.56 0.01 0.04 -0.04 2.40 1.85 1lwrA4 GLN 96 HG3 -1.53 0.04 0.02 -0.04 2.39 0.88 1lwrA4 GLN 96 HE21 -0.19 0.01 0.01 -0.04 6.97 6.75 1lwrA4 GLN 96 HE22 -0.26 -0.00 0.01 -0.04 7.69 7.40