============================================================================= 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. TYR 6 0.840 27.160 11.440 58.819 -99.200 -91.000 TYR 7 0.840 34.764 13.185 63.319 -99.200 -91.000 TRP 22 1.040 38.781 18.063 66.169 -99.200 -91.000 TRP6 22 1.020 37.846 15.900 65.973 -99.200 -91.000 HIS 26 0.900 25.051 27.960 61.442 -99.200 -91.000 TYR 30 0.840 33.471 24.062 60.275 -99.200 -91.000 PHE 35 1.000 41.164 31.064 62.142 -99.200 -91.000 HIS 39 0.900 39.325 34.434 66.151 -99.200 -91.000 PHE 58 1.000 31.224 32.142 62.352 -99.200 -91.000 HIS 63 0.900 32.839 35.551 63.581 -99.200 -91.000 TYR 74 0.840 40.885 26.464 59.308 -99.200 -91.000 TYR 75 0.840 32.865 19.457 56.197 -99.200 -91.000 HIS 80 0.900 24.605 9.668 64.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awpA1 ASP 1 HA 0.04 -0.03 0.15 -0.75 4.63 4.04 1awpA1 ASP 1 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1awpA1 ASP 1 HB3 0.01 0.02 0.17 -0.04 2.70 2.86 1awpA1 PRO 2 HA 0.01 0.11 0.49 -0.51 4.44 4.54 1awpA1 PRO 2 HB2 -0.01 -0.20 0.22 -0.04 2.28 2.26 1awpA1 PRO 2 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 1awpA1 PRO 2 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 1awpA1 PRO 2 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1awpA1 PRO 2 HD2 -0.00 0.09 0.12 -0.04 3.68 3.85 1awpA1 PRO 2 HD3 0.00 0.09 0.15 -0.04 3.65 3.85 1awpA1 ALA 3 H -0.01 0.09 0.04 -0.55 8.40 7.97 1awpA1 ALA 3 HA -0.02 0.17 0.49 -0.75 4.34 4.22 1awpA1 ALA 3 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.46 1awpA1 VAL 4 H -0.03 0.36 -0.87 -0.55 8.24 7.15 1awpA1 VAL 4 HA -0.15 0.02 0.53 -0.75 4.13 3.77 1awpA1 VAL 4 HB -0.12 0.13 -0.02 -0.04 2.12 2.07 1awpA1 VAL 4 HG13 -0.63 -0.03 -0.19 -0.04 0.97 0.08 1awpA1 VAL 4 HG23 -0.04 -0.02 -0.18 -0.04 0.95 0.66 1awpA1 THR 5 H -0.28 0.13 0.21 -0.55 8.28 7.79 1awpA1 THR 5 HA -0.20 0.14 0.78 -0.75 4.39 4.35 1awpA1 THR 5 HB -0.26 0.05 0.27 -0.04 4.32 4.33 1awpA1 THR 5 HG23 -0.42 -0.02 -0.09 -0.04 1.22 0.65 1awpA1 TYR 6 H -0.09 0.19 0.20 -0.55 8.29 8.03 1awpA1 TYR 6 HA -0.08 0.34 1.06 -0.75 4.56 5.13 1awpA1 TYR 6 HB2 -0.07 -0.02 0.06 -0.04 3.06 2.99 1awpA1 TYR 6 HB3 -0.01 -0.07 -0.07 -0.04 2.98 2.78 1awpA1 TYR 6 HD2 -0.07 0.03 -0.21 -0.04 7.15 6.85 1awpA1 TYR 6 HE2 -0.07 0.08 -0.05 -0.04 6.85 6.77 1awpA1 TYR 7 H 0.24 0.62 0.34 -0.55 8.29 8.93 1awpA1 TYR 7 HA 0.13 0.17 0.91 -0.75 4.56 5.02 1awpA1 TYR 7 HB2 0.05 0.00 -0.10 -0.04 3.06 2.97 1awpA1 TYR 7 HB3 0.17 0.00 -0.05 -0.04 2.98 3.07 1awpA1 TYR 7 HD2 0.03 -0.04 -0.17 -0.04 7.15 6.94 1awpA1 TYR 7 HE2 -0.03 0.10 -0.18 -0.04 6.85 6.70 1awpA1 ARG 8 H 0.24 0.17 0.18 -0.55 8.46 8.49 1awpA1 ARG 8 HA 0.13 0.14 0.75 -0.75 4.34 4.62 1awpA1 ARG 8 HB2 0.09 -0.07 0.09 -0.04 1.90 1.97 1awpA1 ARG 8 HB3 0.03 -0.01 0.13 -0.04 1.80 1.92 1awpA1 ARG 8 HG2 0.06 0.04 0.03 -0.04 1.67 1.77 1awpA1 ARG 8 HG3 -0.01 0.07 0.02 -0.04 1.67 1.71 1awpA1 ARG 8 HD2 0.05 -0.02 -0.16 -0.04 3.22 3.05 1awpA1 ARG 8 HD3 -0.20 0.08 -0.05 -0.04 3.22 3.02 1awpA1 LEU 9 H 0.08 0.24 0.17 -0.55 8.37 8.32 1awpA1 LEU 9 HA 0.11 0.10 0.38 -0.75 4.35 4.18 1awpA1 LEU 9 HB2 0.05 0.00 0.16 -0.04 1.64 1.82 1awpA1 LEU 9 HB3 0.05 0.08 0.02 -0.04 1.64 1.75 1awpA1 LEU 9 HG 0.08 -0.00 0.04 -0.04 1.64 1.72 1awpA1 LEU 9 HD13 0.05 0.03 0.05 -0.04 0.93 1.01 1awpA1 LEU 9 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.87 1awpA1 GLU 10 H 0.05 0.06 -0.21 -0.55 8.60 7.95 1awpA1 GLU 10 HA 0.03 0.15 0.39 -0.75 4.29 4.10 1awpA1 GLU 10 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 1awpA1 GLU 10 HB3 0.03 -0.08 0.06 -0.04 1.99 1.96 1awpA1 GLU 10 HG2 0.02 0.04 -0.52 -0.04 2.34 1.84 1awpA1 GLU 10 HG3 0.01 0.05 -0.03 -0.04 2.34 2.32 1awpA1 GLU 11 H 0.11 0.19 -0.45 -0.55 8.60 7.90 1awpA1 GLU 11 HA 0.03 0.13 0.53 -0.75 4.29 4.23 1awpA1 GLU 11 HB2 0.26 0.08 0.16 -0.04 2.09 2.55 1awpA1 GLU 11 HB3 0.28 0.05 -0.04 -0.04 1.99 2.24 1awpA1 GLU 11 HG2 0.12 0.07 0.03 -0.04 2.34 2.52 1awpA1 GLU 11 HG3 0.11 -0.07 0.00 -0.04 2.34 2.34 1awpA1 VAL 12 H 0.15 0.25 -0.14 -0.55 8.24 7.95 1awpA1 VAL 12 HA 0.31 0.03 0.35 -0.75 4.13 4.07 1awpA1 VAL 12 HB 0.13 0.13 0.09 -0.04 2.12 2.42 1awpA1 VAL 12 HG13 0.20 -0.00 -0.30 -0.04 0.97 0.82 1awpA1 VAL 12 HG23 0.20 0.02 -0.15 -0.04 0.95 0.98 1awpA1 ALA 13 H 0.04 0.46 -0.14 -0.55 8.40 8.21 1awpA1 ALA 13 HA 0.00 0.24 0.44 -0.75 4.34 4.27 1awpA1 ALA 13 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 1awpA1 LYS 14 H -0.09 0.25 -0.75 -0.55 8.42 7.28 1awpA1 LYS 14 HA -0.09 0.07 0.54 -0.75 4.32 4.08 1awpA1 LYS 14 HB2 -0.18 0.23 0.09 -0.04 1.87 1.97 1awpA1 LYS 14 HB3 -0.15 -0.08 0.05 -0.04 1.79 1.57 1awpA1 LYS 14 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.34 1awpA1 LYS 14 HG3 -0.05 0.17 0.10 -0.04 1.46 1.64 1awpA1 LYS 14 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1awpA1 LYS 14 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 1awpA1 LYS 14 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.94 1awpA1 LYS 14 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.88 1awpA1 ARG 15 H -0.25 0.47 -0.25 -0.55 8.46 7.87 1awpA1 ARG 15 HA -0.32 0.08 0.81 -0.75 4.34 4.14 1awpA1 ARG 15 HB2 -0.61 0.12 0.25 -0.04 1.90 1.62 1awpA1 ARG 15 HB3 -0.58 -0.13 0.17 -0.04 1.80 1.22 1awpA1 ARG 15 HG2 -2.86 -0.08 -0.08 -0.04 1.67 -1.39 1awpA1 ARG 15 HG3 -0.84 0.01 -0.02 -0.04 1.67 0.78 1awpA1 ARG 15 HD2 -0.64 -0.09 -0.26 -0.04 3.22 2.19 1awpA1 ARG 15 HD3 -1.33 0.10 0.01 -0.04 3.22 1.96 1awpA1 ASN 16 H -0.11 0.26 -0.19 -0.55 8.53 7.94 1awpA1 ASN 16 HA -0.03 0.15 0.91 -0.75 4.76 5.04 1awpA1 ASN 16 HB2 -0.02 0.05 0.09 -0.04 2.88 2.97 1awpA1 ASN 16 HB3 -0.03 0.10 -0.24 -0.04 2.79 2.58 1awpA1 ASN 16 HD21 -0.03 -0.09 0.00 -0.04 7.03 6.87 1awpA1 ASN 16 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 1awpA1 THR 17 H -0.07 0.21 0.01 -0.55 8.28 7.88 1awpA1 THR 17 HA -0.02 0.29 0.92 -0.75 4.39 4.83 1awpA1 THR 17 HB -0.03 -0.05 0.15 -0.04 4.32 4.36 1awpA1 THR 17 HG23 -0.04 0.04 -0.10 -0.04 1.22 1.08 1awpA1 ALA 18 H -0.01 0.19 0.10 -0.55 8.40 8.13 1awpA1 ALA 18 HA 0.00 0.11 0.33 -0.75 4.34 4.03 1awpA1 ALA 18 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 1awpA1 GLU 19 H -0.02 -0.04 -0.57 -0.55 8.60 7.42 1awpA1 GLU 19 HA -0.01 0.09 0.46 -0.75 4.29 4.08 1awpA1 GLU 19 HB2 -0.03 -0.06 0.05 -0.04 2.09 2.01 1awpA1 GLU 19 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.93 1awpA1 GLU 19 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1awpA1 GLU 19 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.28 1awpA1 GLU 20 H -0.06 0.17 -0.19 -0.55 8.60 7.98 1awpA1 GLU 20 HA 0.02 0.09 0.65 -0.75 4.29 4.30 1awpA1 GLU 20 HB2 -0.08 0.01 -0.18 -0.04 2.09 1.79 1awpA1 GLU 20 HB3 -0.23 -0.02 0.11 -0.04 1.99 1.81 1awpA1 GLU 20 HG2 -0.11 -0.01 -0.14 -0.04 2.34 2.04 1awpA1 GLU 20 HG3 0.07 0.03 0.03 -0.04 2.34 2.43 1awpA1 THR 21 H 0.09 0.07 0.02 -0.55 8.28 7.91 1awpA1 THR 21 HA 0.01 0.36 1.00 -0.75 4.39 5.01 1awpA1 THR 21 HB 0.08 -0.16 -0.10 -0.04 4.32 4.09 1awpA1 THR 21 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 1awpA1 TRP 22 H 0.15 0.64 0.38 -0.55 7.97 8.58 1awpA1 TRP 22 HA -0.03 0.29 1.11 -0.75 4.62 5.24 1awpA1 TRP 22 HB2 -0.07 0.15 0.16 -0.04 3.23 3.43 1awpA1 TRP 22 HB3 -0.09 -0.07 0.01 -0.04 3.23 3.04 1awpA1 TRP 22 HD1 -0.04 0.01 -0.67 -0.04 7.22 6.48 1awpA1 TRP 22 HE1 -0.06 -0.01 -0.10 -0.04 10.20 9.98 1awpA1 TRP 22 HE3 -0.25 -0.06 -0.09 -0.04 7.59 7.15 1awpA1 TRP 22 HZ2 -0.10 0.01 -0.07 -0.04 7.44 7.23 1awpA1 TRP 22 HZ3 -0.59 -0.08 -0.21 -0.04 7.13 6.21 1awpA1 TRP 22 HH2 -0.22 -0.00 -0.09 -0.04 7.19 6.84 1awpA1 MET 23 H 0.13 0.47 0.39 -0.55 8.47 8.90 1awpA1 MET 23 HA 0.09 0.19 0.83 -0.75 4.52 4.88 1awpA1 MET 23 HB2 0.05 0.06 -0.23 -0.04 2.15 1.99 1awpA1 MET 23 HB3 0.05 -0.04 -0.01 -0.04 2.03 1.98 1awpA1 MET 23 HG2 -0.00 -0.06 -0.24 -0.04 2.63 2.28 1awpA1 MET 23 HG3 0.02 0.15 0.09 -0.04 2.56 2.78 1awpA1 MET 23 HE3 0.01 0.03 -0.13 -0.04 2.10 1.97 1awpA1 VAL 24 H 0.06 0.70 0.29 -0.55 8.24 8.73 1awpA1 VAL 24 HA 0.09 0.41 1.00 -0.75 4.13 4.87 1awpA1 VAL 24 HB 0.05 -0.03 -0.07 -0.04 2.12 2.03 1awpA1 VAL 24 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 1awpA1 VAL 24 HG23 0.06 0.02 -0.27 -0.04 0.95 0.72 1awpA1 ILE 25 H 0.17 0.72 0.21 -0.55 8.25 8.79 1awpA1 ILE 25 HA -0.12 -0.05 0.75 -0.75 4.18 4.01 1awpA1 ILE 25 HB -0.10 0.09 0.01 -0.04 1.89 1.85 1awpA1 ILE 25 HG12 -0.21 -0.05 -0.17 -0.04 1.49 1.02 1awpA1 ILE 25 HG13 -0.12 -0.03 -0.66 -0.04 1.21 0.37 1awpA1 ILE 25 HG23 -0.45 0.01 -0.14 -0.04 0.93 0.31 1awpA1 ILE 25 HD13 -0.67 0.02 -0.14 -0.04 0.88 0.05 1awpA1 HIS 26 H -0.22 0.07 0.11 -0.55 8.41 7.83 1awpA1 HIS 26 HA 0.02 0.03 0.35 -0.75 4.63 4.28 1awpA1 HIS 26 HB2 -0.01 0.15 -0.21 -0.04 3.26 3.15 1awpA1 HIS 26 HB3 0.00 0.07 0.22 -0.04 3.20 3.45 1awpA1 HIS 26 HD2 -0.08 0.03 -0.10 -0.04 6.97 6.77 1awpA1 HIS 26 HE1 0.04 0.03 -0.01 -0.04 7.75 7.77 1awpA1 GLY 27 H 0.06 -0.02 -0.20 -0.55 8.43 7.71 1awpA1 GLY 27 HA2 0.07 -0.03 0.26 -0.51 4.01 3.80 1awpA1 GLY 27 HA3 0.07 0.16 0.39 -0.51 4.01 4.12 1awpA1 ARG 28 H 0.09 0.32 -0.39 -0.55 8.46 7.93 1awpA1 ARG 28 HA 0.00 0.14 1.10 -0.75 4.34 4.83 1awpA1 ARG 28 HB2 0.06 0.10 0.06 -0.04 1.90 2.07 1awpA1 ARG 28 HB3 -0.25 0.04 0.02 -0.04 1.80 1.57 1awpA1 ARG 28 HG2 0.07 0.02 0.02 -0.04 1.67 1.74 1awpA1 ARG 28 HG3 0.00 0.02 -0.22 -0.04 1.67 1.44 1awpA1 ARG 28 HD2 -0.08 0.01 -0.02 -0.04 3.22 3.09 1awpA1 ARG 28 HD3 -0.44 -0.02 -0.03 -0.04 3.22 2.69 1awpA1 VAL 29 H -0.19 0.82 0.33 -0.55 8.24 8.65 1awpA1 VAL 29 HA -0.14 0.18 0.85 -0.75 4.13 4.26 1awpA1 VAL 29 HB -0.41 -0.01 -0.08 -0.04 2.12 1.58 1awpA1 VAL 29 HG13 -0.65 -0.00 -0.21 -0.04 0.97 0.06 1awpA1 VAL 29 HG23 -0.04 -0.02 -0.35 -0.04 0.95 0.50 1awpA1 TYR 30 H -0.04 0.51 0.35 -0.55 8.29 8.56 1awpA1 TYR 30 HA -0.14 0.33 0.95 -0.75 4.56 4.95 1awpA1 TYR 30 HB2 -0.08 -0.04 0.04 -0.04 3.06 2.94 1awpA1 TYR 30 HB3 -0.02 0.01 -0.17 -0.04 2.98 2.77 1awpA1 TYR 30 HD2 -0.00 0.03 -0.23 -0.04 7.15 6.91 1awpA1 TYR 30 HE2 -0.04 0.06 -0.12 -0.04 6.85 6.71 1awpA1 ASP 31 H -0.07 0.73 0.25 -0.55 8.40 8.77 1awpA1 ASP 31 HA 0.06 0.19 0.90 -0.75 4.63 5.02 1awpA1 ASP 31 HB2 -0.36 0.00 0.08 -0.04 2.71 2.39 1awpA1 ASP 31 HB3 0.00 0.09 0.27 -0.04 2.70 3.02 1awpA1 ILE 32 H 0.09 0.51 0.17 -0.55 8.25 8.47 1awpA1 ILE 32 HA -0.32 0.19 0.77 -0.75 4.18 4.06 1awpA1 ILE 32 HB -0.05 -0.09 0.07 -0.04 1.89 1.79 1awpA1 ILE 32 HG12 0.04 0.08 -0.17 -0.04 1.49 1.40 1awpA1 ILE 32 HG13 0.04 0.04 -0.28 -0.04 1.21 0.97 1awpA1 ILE 32 HG23 -0.22 0.02 -0.20 -0.04 0.93 0.49 1awpA1 ILE 32 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.68 1awpA1 THR 33 H 0.12 0.20 -0.26 -0.55 8.28 7.79 1awpA1 THR 33 HA 0.06 0.07 0.37 -0.75 4.39 4.13 1awpA1 THR 33 HB 0.11 0.02 0.07 -0.04 4.32 4.48 1awpA1 THR 33 HG23 0.05 0.07 -0.09 -0.04 1.22 1.22 1awpA1 ARG 34 H 0.11 0.17 -0.17 -0.55 8.46 8.01 1awpA1 ARG 34 HA 0.08 0.16 0.57 -0.75 4.34 4.39 1awpA1 ARG 34 HB2 0.23 0.05 -0.02 -0.04 1.90 2.11 1awpA1 ARG 34 HB3 0.13 0.01 0.10 -0.04 1.80 2.00 1awpA1 ARG 34 HG2 0.09 0.03 -0.01 -0.04 1.67 1.74 1awpA1 ARG 34 HG3 0.13 -0.07 0.02 -0.04 1.67 1.71 1awpA1 ARG 34 HD2 0.10 -0.00 0.01 -0.04 3.22 3.28 1awpA1 ARG 34 HD3 0.10 0.01 0.01 -0.04 3.22 3.30 1awpA1 PHE 35 H 0.06 0.26 -0.44 -0.55 8.34 7.66 1awpA1 PHE 35 HA 0.00 0.14 0.64 -0.75 4.62 4.65 1awpA1 PHE 35 HB2 -0.71 0.03 -0.02 -0.04 3.15 2.41 1awpA1 PHE 35 HB3 -0.44 0.10 0.05 -0.04 3.06 2.73 1awpA1 PHE 35 HD2 -0.07 0.04 -0.09 -0.04 7.28 7.12 1awpA1 PHE 35 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.23 1awpA1 PHE 35 HZ 0.21 -0.01 -0.06 -0.04 7.32 7.42 1awpA1 LEU 36 H -0.00 0.36 -0.20 -0.55 8.37 7.98 1awpA1 LEU 36 HA -0.11 0.01 0.29 -0.75 4.35 3.79 1awpA1 LEU 36 HB2 -0.02 0.09 0.09 -0.04 1.64 1.77 1awpA1 LEU 36 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1awpA1 LEU 36 HG 0.01 0.15 0.09 -0.04 1.64 1.85 1awpA1 LEU 36 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1awpA1 LEU 36 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.77 1awpA1 SER 37 H -0.07 0.18 -0.36 -0.55 8.46 7.67 1awpA1 SER 37 HA -0.07 0.10 0.62 -0.75 4.49 4.39 1awpA1 SER 37 HB2 -0.03 0.01 0.09 -0.04 3.95 3.97 1awpA1 SER 37 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.86 1awpA1 GLU 38 H -0.29 0.50 -0.26 -0.55 8.60 8.00 1awpA1 GLU 38 HA -0.08 0.16 0.76 -0.75 4.29 4.38 1awpA1 GLU 38 HB2 -0.18 0.03 0.02 -0.04 2.09 1.92 1awpA1 GLU 38 HB3 0.05 -0.04 0.07 -0.04 1.99 2.03 1awpA1 GLU 38 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.22 1awpA1 GLU 38 HG3 0.15 0.01 0.01 -0.04 2.34 2.47 1awpA1 HIS 39 H -0.54 0.29 -0.17 -0.55 8.41 7.44 1awpA1 HIS 39 HA -0.38 0.07 0.38 -0.75 4.63 3.95 1awpA1 HIS 39 HB2 -0.78 0.04 -0.00 -0.04 3.26 2.48 1awpA1 HIS 39 HB3 -0.27 0.09 -0.04 -0.04 3.20 2.94 1awpA1 HIS 39 HD2 0.32 0.06 0.00 -0.04 6.97 7.30 1awpA1 HIS 39 HE1 0.09 0.03 -0.13 -0.04 7.75 7.69 1awpA1 PRO 40 HA -0.13 0.11 0.40 -0.51 4.44 4.31 1awpA1 PRO 40 HB2 -0.10 -0.01 0.02 -0.04 2.28 2.15 1awpA1 PRO 40 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1awpA1 PRO 40 HG2 0.08 -0.02 0.09 -0.04 2.03 2.13 1awpA1 PRO 40 HG3 0.02 0.11 0.13 -0.04 2.03 2.25 1awpA1 PRO 40 HD2 0.20 0.01 0.19 -0.04 3.68 4.04 1awpA1 PRO 40 HD3 0.11 0.29 0.27 -0.04 3.65 4.28 1awpA1 GLY 41 H -1.33 0.06 -0.39 -0.55 8.43 6.22 1awpA1 GLY 41 HA2 -0.21 0.14 0.57 -0.51 4.01 4.00 1awpA1 GLY 41 HA3 -0.38 -0.02 0.26 -0.51 4.01 3.36 1awpA1 GLY 42 H -0.27 0.58 -0.42 -0.55 8.43 7.77 1awpA1 GLY 42 HA2 -0.04 0.09 0.32 -0.51 4.01 3.86 1awpA1 GLY 42 HA3 -0.01 0.08 0.69 -0.51 4.01 4.26 1awpA1 GLU 43 H 0.01 0.14 0.17 -0.55 8.60 8.37 1awpA1 GLU 43 HA 0.03 0.21 0.72 -0.75 4.29 4.50 1awpA1 GLU 43 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.04 1awpA1 GLU 43 HB3 -0.02 0.26 0.03 -0.04 1.99 2.22 1awpA1 GLU 43 HG2 -0.01 -0.04 0.12 -0.04 2.34 2.37 1awpA1 GLU 43 HG3 0.00 -0.01 -0.14 -0.04 2.34 2.14 1awpA1 GLU 44 H 0.02 0.10 0.01 -0.55 8.60 8.18 1awpA1 GLU 44 HA 0.02 0.09 0.41 -0.75 4.29 4.06 1awpA1 GLU 44 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1awpA1 GLU 44 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1awpA1 GLU 44 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1awpA1 GLU 44 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1awpA1 LEU 45 H 0.06 0.19 -0.24 -0.55 8.37 7.83 1awpA1 LEU 45 HA 0.05 0.07 0.33 -0.75 4.35 4.05 1awpA1 LEU 45 HB2 0.15 0.09 -0.07 -0.04 1.64 1.76 1awpA1 LEU 45 HB3 0.10 0.01 -0.09 -0.04 1.64 1.62 1awpA1 LEU 45 HG 0.05 -0.06 0.01 -0.04 1.64 1.60 1awpA1 LEU 45 HD13 0.08 0.07 0.01 -0.04 0.93 1.05 1awpA1 LEU 45 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.88 1awpA1 LEU 46 H 0.06 0.14 -0.54 -0.55 8.37 7.48 1awpA1 LEU 46 HA 0.01 0.06 0.34 -0.75 4.35 4.00 1awpA1 LEU 46 HB2 -0.00 0.15 0.08 -0.04 1.64 1.83 1awpA1 LEU 46 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.47 1awpA1 LEU 46 HG -0.06 0.10 -0.02 -0.04 1.64 1.62 1awpA1 LEU 46 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 1awpA1 LEU 46 HD23 -0.22 -0.02 -0.12 -0.04 0.89 0.49 1awpA1 LEU 47 H 0.02 0.49 -0.03 -0.55 8.37 8.30 1awpA1 LEU 47 HA 0.01 0.04 0.40 -0.75 4.35 4.05 1awpA1 LEU 47 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1awpA1 LEU 47 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 1awpA1 LEU 47 HG 0.01 0.06 0.02 -0.04 1.64 1.68 1awpA1 LEU 47 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 1awpA1 LEU 47 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.70 1awpA1 GLU 48 H 0.02 0.43 -0.35 -0.55 8.60 8.15 1awpA1 GLU 48 HA 0.01 0.03 0.40 -0.75 4.29 3.98 1awpA1 GLU 48 HB2 0.02 0.12 0.09 -0.04 2.09 2.28 1awpA1 GLU 48 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1awpA1 GLU 48 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1awpA1 GLU 48 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1awpA1 GLN 49 H 0.02 0.29 -0.56 -0.55 8.47 7.67 1awpA1 GLN 49 HA 0.02 0.19 0.86 -0.75 4.36 4.67 1awpA1 GLN 49 HB2 0.03 0.05 0.02 -0.04 2.15 2.20 1awpA1 GLN 49 HB3 0.03 -0.12 0.05 -0.04 2.02 1.94 1awpA1 GLN 49 HG2 0.03 0.09 -0.28 -0.04 2.40 2.20 1awpA1 GLN 49 HG3 0.03 0.14 -0.11 -0.04 2.39 2.41 1awpA1 GLN 49 HE21 0.03 -0.14 0.03 -0.04 6.97 6.85 1awpA1 GLN 49 HE22 0.03 0.07 -0.03 -0.04 7.69 7.72 1awpA1 ALA 50 H 0.02 0.28 -0.25 -0.55 8.40 7.90 1awpA1 ALA 50 HA 0.04 -0.01 0.49 -0.75 4.34 4.10 1awpA1 ALA 50 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1awpA1 GLY 51 H 0.07 0.77 0.48 -0.55 8.43 9.21 1awpA1 GLY 51 HA2 0.06 0.08 0.22 -0.51 4.01 3.87 1awpA1 GLY 51 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 1awpA1 ALA 52 H 0.04 0.41 -0.14 -0.55 8.40 8.17 1awpA1 ALA 52 HA 0.04 0.14 0.90 -0.75 4.34 4.67 1awpA1 ALA 52 HB3 0.02 0.03 -0.05 -0.04 1.41 1.38 1awpA1 ASP 53 H 0.03 0.18 0.16 -0.55 8.40 8.22 1awpA1 ASP 53 HA 0.02 0.10 0.77 -0.75 4.63 4.77 1awpA1 ASP 53 HB2 0.03 0.04 0.13 -0.04 2.71 2.86 1awpA1 ASP 53 HB3 0.02 0.05 0.25 -0.04 2.70 2.97 1awpA1 ALA 54 H -0.00 0.76 0.38 -0.55 8.40 8.99 1awpA1 ALA 54 HA 0.02 0.19 0.89 -0.75 4.34 4.68 1awpA1 ALA 54 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 1awpA1 THR 55 H -0.04 0.13 -0.16 -0.55 8.28 7.66 1awpA1 THR 55 HA -0.14 0.08 0.42 -0.75 4.39 3.99 1awpA1 THR 55 HB -0.10 0.04 0.12 -0.04 4.32 4.34 1awpA1 THR 55 HG23 -0.55 0.05 -0.03 -0.04 1.22 0.65 1awpA1 GLU 56 H -0.00 0.14 -0.09 -0.55 8.60 8.10 1awpA1 GLU 56 HA 0.03 0.08 0.34 -0.75 4.29 3.99 1awpA1 GLU 56 HB2 0.02 -0.00 0.08 -0.04 2.09 2.15 1awpA1 GLU 56 HB3 0.03 0.07 -0.05 -0.04 1.99 2.00 1awpA1 GLU 56 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1awpA1 GLU 56 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1awpA1 SER 57 H 0.05 0.11 -0.22 -0.55 8.46 7.86 1awpA1 SER 57 HA 0.06 0.07 0.40 -0.75 4.49 4.26 1awpA1 SER 57 HB2 0.09 0.08 0.03 -0.04 3.95 4.11 1awpA1 SER 57 HB3 0.08 0.03 0.00 -0.04 3.93 4.00 1awpA1 PHE 58 H 0.19 0.52 -0.10 -0.55 8.34 8.39 1awpA1 PHE 58 HA 0.11 0.02 0.36 -0.75 4.62 4.35 1awpA1 PHE 58 HB2 -0.12 0.03 0.07 -0.04 3.15 3.08 1awpA1 PHE 58 HB3 -0.08 0.05 0.16 -0.04 3.06 3.15 1awpA1 PHE 58 HD2 -0.25 0.02 -0.14 -0.04 7.28 6.87 1awpA1 PHE 58 HE2 -0.23 0.02 -0.12 -0.04 7.38 7.01 1awpA1 PHE 58 HZ -0.12 -0.03 -0.25 -0.04 7.32 6.88 1awpA1 GLU 59 H 0.21 0.62 -0.06 -0.55 8.60 8.82 1awpA1 GLU 59 HA 0.11 0.01 0.49 -0.75 4.29 4.14 1awpA1 GLU 59 HB2 0.11 0.07 0.09 -0.04 2.09 2.32 1awpA1 GLU 59 HB3 0.13 -0.01 0.03 -0.04 1.99 2.09 1awpA1 GLU 59 HG2 0.28 0.01 0.06 -0.04 2.34 2.65 1awpA1 GLU 59 HG3 0.19 -0.06 -0.01 -0.04 2.34 2.43 1awpA1 ASP 60 H 0.07 0.53 -0.13 -0.55 8.40 8.32 1awpA1 ASP 60 HA 0.02 0.04 0.47 -0.75 4.63 4.40 1awpA1 ASP 60 HB2 0.04 0.05 0.17 -0.04 2.71 2.93 1awpA1 ASP 60 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.63 1awpA1 LEU 61 H 0.00 0.40 -0.24 -0.55 8.37 7.99 1awpA1 LEU 61 HA -0.06 0.06 0.44 -0.75 4.35 4.04 1awpA1 LEU 61 HB2 -0.14 0.10 0.03 -0.04 1.64 1.59 1awpA1 LEU 61 HB3 -0.31 -0.04 -0.09 -0.04 1.64 1.17 1awpA1 LEU 61 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 1awpA1 LEU 61 HD13 0.05 0.03 -0.04 -0.04 0.93 0.93 1awpA1 LEU 61 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.77 1awpA1 GLY 62 H -0.06 0.20 -0.63 -0.55 8.43 7.40 1awpA1 GLY 62 HA2 -0.05 0.06 0.32 -0.51 4.01 3.83 1awpA1 GLY 62 HA3 -0.07 0.05 0.43 -0.51 4.01 3.90 1awpA1 HIS 63 H -0.15 0.16 0.07 -0.55 8.41 7.96 1awpA1 HIS 63 HA -0.17 0.08 0.53 -0.75 4.63 4.31 1awpA1 HIS 63 HB2 -0.94 0.01 0.04 -0.04 3.26 2.33 1awpA1 HIS 63 HB3 -0.29 -0.08 -0.01 -0.04 3.20 2.78 1awpA1 HIS 63 HD2 -0.02 -0.06 -0.01 -0.04 6.97 6.83 1awpA1 HIS 63 HE1 -0.12 -0.00 -0.02 -0.04 7.75 7.57 1awpA1 SER 64 H 0.02 0.05 0.17 -0.55 8.46 8.16 1awpA1 SER 64 HA 0.01 0.27 0.49 -0.75 4.49 4.50 1awpA1 SER 64 HB2 0.02 0.07 0.19 -0.04 3.95 4.18 1awpA1 SER 64 HB3 0.00 0.14 0.16 -0.04 3.93 4.19 1awpA1 PRO 65 HA 0.05 0.12 0.47 -0.51 4.44 4.57 1awpA1 PRO 65 HB2 0.02 0.03 0.01 -0.04 2.28 2.31 1awpA1 PRO 65 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1awpA1 PRO 65 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1awpA1 PRO 65 HG3 0.02 0.10 0.09 -0.04 2.03 2.21 1awpA1 PRO 65 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1awpA1 PRO 65 HD3 0.02 0.22 0.23 -0.04 3.65 4.08 1awpA1 ASP 66 H 0.04 0.12 -0.25 -0.55 8.40 7.76 1awpA1 ASP 66 HA 0.04 0.13 0.48 -0.75 4.63 4.53 1awpA1 ASP 66 HB2 0.05 -0.02 0.02 -0.04 2.71 2.72 1awpA1 ASP 66 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 1awpA1 ALA 67 H 0.09 0.12 -0.32 -0.55 8.40 7.75 1awpA1 ALA 67 HA 0.13 0.09 0.45 -0.75 4.34 4.26 1awpA1 ALA 67 HB3 0.19 0.05 0.05 -0.04 1.41 1.66 1awpA1 ARG 68 H 0.12 0.40 -0.22 -0.55 8.46 8.20 1awpA1 ARG 68 HA 0.12 0.03 0.34 -0.75 4.34 4.07 1awpA1 ARG 68 HB2 0.07 0.11 0.11 -0.04 1.90 2.15 1awpA1 ARG 68 HB3 0.05 -0.01 -0.05 -0.04 1.80 1.75 1awpA1 ARG 68 HG2 0.24 -0.03 -0.04 -0.04 1.67 1.79 1awpA1 ARG 68 HG3 0.23 0.08 -0.09 -0.04 1.67 1.84 1awpA1 ARG 68 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 1awpA1 ARG 68 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.20 1awpA1 GLU 69 H 0.04 0.32 -0.33 -0.55 8.60 8.08 1awpA1 GLU 69 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1awpA1 GLU 69 HB2 0.02 0.08 0.15 -0.04 2.09 2.29 1awpA1 GLU 69 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 1awpA1 GLU 69 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1awpA1 GLU 69 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1awpA1 MET 70 H 0.01 0.36 -0.30 -0.55 8.47 8.00 1awpA1 MET 70 HA -0.04 0.02 0.35 -0.75 4.52 4.10 1awpA1 MET 70 HB2 -0.03 0.17 0.07 -0.04 2.15 2.33 1awpA1 MET 70 HB3 -0.03 -0.06 0.01 -0.04 2.03 1.91 1awpA1 MET 70 HG2 0.04 -0.05 0.03 -0.04 2.63 2.61 1awpA1 MET 70 HG3 0.06 0.38 0.16 -0.04 2.56 3.12 1awpA1 MET 70 HE3 0.19 -0.00 -0.03 -0.04 2.10 2.22 1awpA1 LEU 71 H -0.07 0.33 -0.52 -0.55 8.37 7.56 1awpA1 LEU 71 HA -0.09 -0.01 0.31 -0.75 4.35 3.81 1awpA1 LEU 71 HB2 -0.16 0.37 0.12 -0.04 1.64 1.93 1awpA1 LEU 71 HB3 -0.29 -0.04 -0.10 -0.04 1.64 1.17 1awpA1 LEU 71 HG -0.33 0.06 -0.02 -0.04 1.64 1.31 1awpA1 LEU 71 HD13 -0.62 -0.01 -0.05 -0.04 0.93 0.21 1awpA1 LEU 71 HD23 -1.02 -0.02 -0.08 -0.04 0.89 -0.27 1awpA1 LYS 72 H -0.04 0.39 -0.27 -0.55 8.42 7.95 1awpA1 LYS 72 HA 0.05 -0.01 0.33 -0.75 4.32 3.94 1awpA1 LYS 72 HB2 -0.04 0.30 0.17 -0.04 1.87 2.25 1awpA1 LYS 72 HB3 -0.04 -0.01 -0.04 -0.04 1.79 1.65 1awpA1 LYS 72 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.40 1awpA1 LYS 72 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 1awpA1 LYS 72 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 1awpA1 LYS 72 HD3 -0.04 0.08 0.09 -0.04 1.68 1.77 1awpA1 LYS 72 HE2 -0.03 0.06 0.05 -0.04 2.99 3.02 1awpA1 LYS 72 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1awpA1 GLN 73 H -0.23 0.38 -0.37 -0.55 8.47 7.70 1awpA1 GLN 73 HA -0.16 0.15 0.66 -0.75 4.36 4.26 1awpA1 GLN 73 HB2 -0.64 -0.02 0.05 -0.04 2.15 1.49 1awpA1 GLN 73 HB3 -0.24 -0.04 0.10 -0.04 2.02 1.80 1awpA1 GLN 73 HG2 -0.20 -0.06 0.04 -0.04 2.40 2.13 1awpA1 GLN 73 HG3 -0.52 0.43 0.12 -0.04 2.39 2.38 1awpA1 GLN 73 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.88 1awpA1 GLN 73 HE22 -0.08 -0.00 0.05 -0.04 7.69 7.62 1awpA1 TYR 74 H -0.01 0.61 -0.17 -0.55 8.29 8.17 1awpA1 TYR 74 HA 0.02 0.22 0.93 -0.75 4.56 4.98 1awpA1 TYR 74 HB2 0.09 0.04 -0.01 -0.04 3.06 3.14 1awpA1 TYR 74 HB3 0.05 -0.09 -0.10 -0.04 2.98 2.80 1awpA1 TYR 74 HD2 -0.11 0.09 -0.00 -0.04 7.15 7.08 1awpA1 TYR 74 HE2 -0.21 -0.03 -0.11 -0.04 6.85 6.46 1awpA1 TYR 75 H 0.23 0.23 -0.12 -0.55 8.29 8.08 1awpA1 TYR 75 HA -0.46 0.10 0.55 -0.75 4.56 3.99 1awpA1 TYR 75 HB2 -0.01 -0.02 0.07 -0.04 3.06 3.06 1awpA1 TYR 75 HB3 -0.07 0.13 0.17 -0.04 2.98 3.16 1awpA1 TYR 75 HD2 -0.38 0.05 0.01 -0.04 7.15 6.79 1awpA1 TYR 75 HE2 -0.18 0.04 -0.08 -0.04 6.85 6.58 1awpA1 ILE 76 H -0.61 0.51 0.43 -0.55 8.25 8.03 1awpA1 ILE 76 HA -0.45 0.25 1.03 -0.75 4.18 4.25 1awpA1 ILE 76 HB -0.34 -0.04 0.11 -0.04 1.89 1.57 1awpA1 ILE 76 HG12 -0.68 -0.03 -0.16 -0.04 1.49 0.58 1awpA1 ILE 76 HG13 -0.69 0.04 -0.22 -0.04 1.21 0.30 1awpA1 ILE 76 HG23 -0.24 0.04 -0.13 -0.04 0.93 0.56 1awpA1 ILE 76 HD13 -1.63 -0.02 -0.16 -0.04 0.88 -0.97 1awpA1 GLY 77 H -0.97 0.23 0.29 -0.55 8.43 7.43 1awpA1 GLY 77 HA2 -0.48 0.02 0.41 -0.51 4.01 3.45 1awpA1 GLY 77 HA3 -0.17 0.13 0.54 -0.51 4.01 4.00 1awpA1 ASP 78 H -0.25 0.81 0.41 -0.55 8.40 8.82 1awpA1 ASP 78 HA 0.02 0.10 1.08 -0.75 4.63 5.08 1awpA1 ASP 78 HB2 -0.40 0.01 0.04 -0.04 2.71 2.32 1awpA1 ASP 78 HB3 0.05 0.13 0.08 -0.04 2.70 2.91 1awpA1 VAL 79 H 0.09 0.63 0.28 -0.55 8.24 8.68 1awpA1 VAL 79 HA 0.18 0.09 0.60 -0.75 4.13 4.25 1awpA1 VAL 79 HB 0.10 0.06 0.07 -0.04 2.12 2.31 1awpA1 VAL 79 HG13 0.12 0.03 -0.14 -0.04 0.97 0.93 1awpA1 VAL 79 HG23 0.08 -0.02 -0.27 -0.04 0.95 0.69 1awpA1 HIS 80 H 0.28 0.56 0.31 -0.55 8.41 9.01 1awpA1 HIS 80 HA 0.08 0.14 0.40 -0.75 4.63 4.50 1awpA1 HIS 80 HB2 0.07 0.08 -0.04 -0.04 3.26 3.34 1awpA1 HIS 80 HB3 0.05 -0.16 0.10 -0.04 3.20 3.15 1awpA1 HIS 80 HD2 -0.06 0.04 -0.06 -0.04 6.97 6.84 1awpA1 HIS 80 HE1 -0.06 0.05 0.01 -0.04 7.75 7.70 1awpA1 PRO 81 HA 0.04 0.12 0.42 -0.51 4.44 4.51 1awpA1 PRO 81 HB2 -0.06 -0.01 0.05 -0.04 2.28 2.22 1awpA1 PRO 81 HB3 -0.03 0.07 0.11 -0.04 2.02 2.12 1awpA1 PRO 81 HG2 -0.34 0.04 0.10 -0.04 2.03 1.79 1awpA1 PRO 81 HG3 -0.13 0.10 0.12 -0.04 2.03 2.08 1awpA1 PRO 81 HD2 -1.19 0.04 0.20 -0.04 3.68 2.69 1awpA1 PRO 81 HD3 -0.37 0.22 0.22 -0.04 3.65 3.68 1awpA1 ASN 82 H 0.58 0.07 -0.25 -0.55 8.53 8.39 1awpA1 ASN 82 HA 0.08 0.14 0.40 -0.75 4.76 4.63 1awpA1 ASN 82 HB2 -0.01 -0.07 -0.00 -0.04 2.88 2.76 1awpA1 ASN 82 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 1awpA1 ASN 82 HD21 0.07 0.02 0.00 -0.04 7.03 7.08 1awpA1 ASN 82 HD22 -0.06 -0.02 -0.00 -0.04 7.74 7.62 1awpA1 ASP 83 H 0.16 0.56 -0.40 -0.55 8.40 8.17 1awpA1 ASP 83 HA 0.04 0.16 0.78 -0.75 4.63 4.85 1awpA1 ASP 83 HB2 0.12 0.16 0.08 -0.04 2.71 3.03 1awpA1 ASP 83 HB3 0.07 -0.06 0.13 -0.04 2.70 2.80 1awpA1 LEU 84 H 0.08 0.40 -0.21 -0.55 8.37 8.09 1awpA1 LEU 84 HA 0.06 -0.07 0.63 -0.75 4.35 4.20 1awpA1 LEU 84 HB2 0.06 0.18 0.21 -0.04 1.64 2.05 1awpA1 LEU 84 HB3 0.05 0.11 -0.01 -0.04 1.64 1.75 1awpA1 LEU 84 HG 0.06 -0.03 0.02 -0.04 1.64 1.64 1awpA1 LEU 84 HD13 0.07 -0.03 -0.11 -0.04 0.93 0.83 1awpA1 LEU 84 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 1awpA1 LYS 85 H 0.04 0.00 0.17 -0.55 8.42 8.07 1awpA1 LYS 85 HA 0.03 0.14 0.41 -0.75 4.32 4.14 1awpA1 LYS 85 HB2 0.03 -0.07 0.08 -0.04 1.87 1.87 1awpA1 LYS 85 HB3 0.02 0.00 0.08 -0.04 1.79 1.86 1awpA1 LYS 85 HG2 0.03 0.08 0.01 -0.04 1.46 1.54 1awpA1 LYS 85 HG3 0.03 -0.05 0.07 -0.04 1.46 1.46 1awpA1 LYS 85 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1awpA1 LYS 85 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1awpA1 LYS 85 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1awpA1 LYS 85 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1awpA1 PRO 86 HA 0.02 0.13 0.17 -0.51 4.44 4.25 1awpA1 PRO 86 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 1awpA1 PRO 86 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 1awpA1 PRO 86 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 1awpA1 PRO 86 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 1awpA1 PRO 86 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 1awpA1 PRO 86 HD3 0.02 0.15 0.17 -0.04 3.65 3.96