============================================================================= 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 16.926 41.590 48.603 -99.200 -91.000 TYR 7 0.840 15.920 33.148 51.321 -99.200 -91.000 TRP 22 1.040 18.084 26.523 50.926 -99.200 -91.000 TRP6 22 1.020 17.237 28.417 52.058 -99.200 -91.000 HIS 26 0.900 29.393 34.686 39.869 -99.200 -91.000 TYR 30 0.840 21.386 30.039 42.106 -99.200 -91.000 PHE 35 1.000 22.289 19.764 39.466 -99.200 -91.000 HIS 39 0.900 27.499 18.464 40.021 -99.200 -91.000 PHE 58 1.000 28.621 27.567 38.393 -99.200 -91.000 HIS 63 0.900 30.432 24.231 37.076 -99.200 -91.000 TYR 74 0.840 17.901 23.010 40.199 -99.200 -91.000 TYR 75 0.840 16.723 33.875 42.192 -99.200 -91.000 HIS 80 0.900 19.845 42.113 54.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awpB1 ASP 1 HA 0.01 -0.04 0.23 -0.75 4.63 4.07 1awpB1 ASP 1 HB2 0.00 -0.06 0.06 -0.04 2.71 2.67 1awpB1 ASP 1 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 1awpB1 PRO 2 HA 0.02 0.01 0.46 -0.51 4.44 4.42 1awpB1 PRO 2 HB2 0.06 0.14 0.08 -0.04 2.28 2.53 1awpB1 PRO 2 HB3 0.09 -0.04 0.15 -0.04 2.02 2.19 1awpB1 PRO 2 HG2 0.06 0.01 0.11 -0.04 2.03 2.17 1awpB1 PRO 2 HG3 0.04 0.02 0.10 -0.04 2.03 2.15 1awpB1 PRO 2 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1awpB1 PRO 2 HD3 0.02 0.14 0.18 -0.04 3.65 3.94 1awpB1 ALA 3 H -0.00 0.08 0.19 -0.55 8.40 8.12 1awpB1 ALA 3 HA -0.02 0.21 0.64 -0.75 4.34 4.41 1awpB1 ALA 3 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1awpB1 VAL 4 H -0.05 0.04 -0.23 -0.55 8.24 7.45 1awpB1 VAL 4 HA -0.14 0.23 0.94 -0.75 4.13 4.40 1awpB1 VAL 4 HB -0.44 -0.04 -0.05 -0.04 2.12 1.56 1awpB1 VAL 4 HG13 -0.39 0.04 -0.06 -0.04 0.97 0.52 1awpB1 VAL 4 HG23 -0.07 -0.00 -0.13 -0.04 0.95 0.71 1awpB1 THR 5 H -0.28 0.20 0.17 -0.55 8.28 7.82 1awpB1 THR 5 HA -0.22 0.15 0.82 -0.75 4.39 4.38 1awpB1 THR 5 HB -0.30 0.09 0.23 -0.04 4.32 4.30 1awpB1 THR 5 HG23 -0.63 -0.01 -0.14 -0.04 1.22 0.39 1awpB1 TYR 6 H -0.08 0.18 0.16 -0.55 8.29 8.00 1awpB1 TYR 6 HA -0.12 0.36 0.98 -0.75 4.56 5.02 1awpB1 TYR 6 HB2 -0.04 -0.02 0.07 -0.04 3.06 3.03 1awpB1 TYR 6 HB3 -0.02 -0.09 -0.10 -0.04 2.98 2.74 1awpB1 TYR 6 HD2 -0.08 0.10 -0.22 -0.04 7.15 6.91 1awpB1 TYR 6 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.72 1awpB1 TYR 7 H 0.20 0.66 0.27 -0.55 8.29 8.87 1awpB1 TYR 7 HA 0.13 0.18 0.97 -0.75 4.56 5.08 1awpB1 TYR 7 HB2 0.03 -0.01 -0.09 -0.04 3.06 2.95 1awpB1 TYR 7 HB3 0.17 0.02 -0.09 -0.04 2.98 3.05 1awpB1 TYR 7 HD2 -0.01 -0.05 -0.16 -0.04 7.15 6.89 1awpB1 TYR 7 HE2 -0.10 0.09 -0.22 -0.04 6.85 6.57 1awpB1 ARG 8 H 0.22 0.18 0.17 -0.55 8.46 8.47 1awpB1 ARG 8 HA 0.13 0.10 0.62 -0.75 4.34 4.44 1awpB1 ARG 8 HB2 0.06 -0.14 0.07 -0.04 1.90 1.85 1awpB1 ARG 8 HB3 0.00 0.00 0.14 -0.04 1.80 1.91 1awpB1 ARG 8 HG2 0.06 -0.02 0.06 -0.04 1.67 1.72 1awpB1 ARG 8 HG3 0.02 0.07 0.07 -0.04 1.67 1.79 1awpB1 ARG 8 HD2 -0.41 0.02 -0.02 -0.04 3.22 2.76 1awpB1 ARG 8 HD3 -0.14 0.08 0.01 -0.04 3.22 3.12 1awpB1 LEU 9 H 0.08 0.23 0.18 -0.55 8.37 8.31 1awpB1 LEU 9 HA 0.10 0.10 0.38 -0.75 4.35 4.18 1awpB1 LEU 9 HB2 0.05 0.02 0.11 -0.04 1.64 1.78 1awpB1 LEU 9 HB3 0.05 0.09 0.06 -0.04 1.64 1.79 1awpB1 LEU 9 HG 0.08 -0.04 0.07 -0.04 1.64 1.71 1awpB1 LEU 9 HD13 0.05 0.04 0.05 -0.04 0.93 1.02 1awpB1 LEU 9 HD23 0.08 0.00 -0.08 -0.04 0.89 0.85 1awpB1 GLU 10 H 0.05 0.02 -0.24 -0.55 8.60 7.88 1awpB1 GLU 10 HA 0.02 0.15 0.39 -0.75 4.29 4.10 1awpB1 GLU 10 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 1awpB1 GLU 10 HB3 0.02 -0.10 0.04 -0.04 1.99 1.92 1awpB1 GLU 10 HG2 0.01 0.01 -0.29 -0.04 2.34 2.03 1awpB1 GLU 10 HG3 -0.00 0.05 -0.02 -0.04 2.34 2.32 1awpB1 GLU 11 H 0.08 0.07 -0.35 -0.55 8.60 7.86 1awpB1 GLU 11 HA -0.01 0.11 0.43 -0.75 4.29 4.07 1awpB1 GLU 11 HB2 0.21 0.03 0.14 -0.04 2.09 2.43 1awpB1 GLU 11 HB3 0.22 0.05 -0.07 -0.04 1.99 2.16 1awpB1 GLU 11 HG2 0.09 -0.07 0.01 -0.04 2.34 2.33 1awpB1 GLU 11 HG3 0.20 0.02 0.04 -0.04 2.34 2.57 1awpB1 VAL 12 H 0.13 0.23 -0.22 -0.55 8.24 7.83 1awpB1 VAL 12 HA 0.28 0.02 0.32 -0.75 4.13 4.00 1awpB1 VAL 12 HB 0.11 0.09 0.01 -0.04 2.12 2.29 1awpB1 VAL 12 HG13 0.18 -0.01 -0.35 -0.04 0.97 0.75 1awpB1 VAL 12 HG23 0.20 0.02 -0.17 -0.04 0.95 0.96 1awpB1 ALA 13 H 0.03 0.51 -0.19 -0.55 8.40 8.20 1awpB1 ALA 13 HA -0.00 0.24 0.42 -0.75 4.34 4.25 1awpB1 ALA 13 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1awpB1 LYS 14 H -0.10 0.24 -0.64 -0.55 8.42 7.36 1awpB1 LYS 14 HA -0.10 0.04 0.47 -0.75 4.32 3.98 1awpB1 LYS 14 HB2 -0.22 0.22 0.11 -0.04 1.87 1.95 1awpB1 LYS 14 HB3 -0.18 -0.08 -0.00 -0.04 1.79 1.49 1awpB1 LYS 14 HG2 -0.08 -0.05 0.03 -0.04 1.46 1.32 1awpB1 LYS 14 HG3 -0.07 0.09 0.03 -0.04 1.46 1.47 1awpB1 LYS 14 HD2 -0.10 0.02 0.05 -0.04 1.69 1.62 1awpB1 LYS 14 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.51 1awpB1 LYS 14 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1awpB1 LYS 14 HE3 -0.03 0.03 -0.08 -0.04 2.99 2.87 1awpB1 ARG 15 H -0.31 0.40 -0.12 -0.55 8.46 7.87 1awpB1 ARG 15 HA -0.31 0.05 0.71 -0.75 4.34 4.03 1awpB1 ARG 15 HB2 -0.71 0.05 0.24 -0.04 1.90 1.44 1awpB1 ARG 15 HB3 -0.57 -0.05 0.11 -0.04 1.80 1.26 1awpB1 ARG 15 HG2 -2.26 -0.08 -0.07 -0.04 1.67 -0.77 1awpB1 ARG 15 HG3 -0.74 0.01 -0.02 -0.04 1.67 0.88 1awpB1 ARG 15 HD2 -0.69 -0.07 -0.09 -0.04 3.22 2.32 1awpB1 ARG 15 HD3 -1.71 0.04 0.02 -0.04 3.22 1.53 1awpB1 ASN 16 H -0.11 0.36 -0.09 -0.55 8.53 8.14 1awpB1 ASN 16 HA -0.03 0.13 0.89 -0.75 4.76 4.99 1awpB1 ASN 16 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 1awpB1 ASN 16 HB3 -0.03 0.12 -0.22 -0.04 2.79 2.62 1awpB1 ASN 16 HD21 -0.04 -0.10 0.03 -0.04 7.03 6.88 1awpB1 ASN 16 HD22 -0.03 0.02 0.04 -0.04 7.74 7.74 1awpB1 THR 17 H -0.06 0.32 -0.08 -0.55 8.28 7.91 1awpB1 THR 17 HA -0.02 0.27 0.84 -0.75 4.39 4.72 1awpB1 THR 17 HB -0.03 -0.06 0.14 -0.04 4.32 4.33 1awpB1 THR 17 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.03 1awpB1 ALA 18 H -0.01 0.20 0.10 -0.55 8.40 8.14 1awpB1 ALA 18 HA -0.00 0.09 0.29 -0.75 4.34 3.96 1awpB1 ALA 18 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1awpB1 GLU 19 H -0.02 -0.01 -0.52 -0.55 8.60 7.50 1awpB1 GLU 19 HA -0.00 0.10 0.46 -0.75 4.29 4.09 1awpB1 GLU 19 HB2 -0.03 0.06 -0.12 -0.04 2.09 1.95 1awpB1 GLU 19 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 1awpB1 GLU 19 HG2 -0.03 -0.14 -0.03 -0.04 2.34 2.09 1awpB1 GLU 19 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.31 1awpB1 GLU 20 H -0.04 0.25 -0.26 -0.55 8.60 8.00 1awpB1 GLU 20 HA 0.03 0.05 0.53 -0.75 4.29 4.16 1awpB1 GLU 20 HB2 -0.07 0.01 -0.23 -0.04 2.09 1.75 1awpB1 GLU 20 HB3 -0.20 -0.04 0.12 -0.04 1.99 1.83 1awpB1 GLU 20 HG2 -0.08 -0.02 -0.11 -0.04 2.34 2.09 1awpB1 GLU 20 HG3 0.05 0.04 0.06 -0.04 2.34 2.45 1awpB1 THR 21 H 0.10 0.06 0.01 -0.55 8.28 7.90 1awpB1 THR 21 HA 0.03 0.36 0.90 -0.75 4.39 4.93 1awpB1 THR 21 HB 0.07 -0.16 -0.11 -0.04 4.32 4.08 1awpB1 THR 21 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 1awpB1 TRP 22 H 0.17 0.67 0.40 -0.55 7.97 8.66 1awpB1 TRP 22 HA -0.04 0.29 1.14 -0.75 4.62 5.25 1awpB1 TRP 22 HB2 -0.08 0.13 0.18 -0.04 3.23 3.43 1awpB1 TRP 22 HB3 -0.10 -0.07 0.03 -0.04 3.23 3.05 1awpB1 TRP 22 HD1 -0.05 -0.03 -0.63 -0.04 7.22 6.47 1awpB1 TRP 22 HE1 -0.08 -0.01 -0.09 -0.04 10.20 9.98 1awpB1 TRP 22 HE3 -0.25 -0.06 -0.12 -0.04 7.59 7.12 1awpB1 TRP 22 HZ2 -0.14 0.01 -0.07 -0.04 7.44 7.21 1awpB1 TRP 22 HZ3 -0.59 -0.08 -0.20 -0.04 7.13 6.21 1awpB1 TRP 22 HH2 -0.32 -0.00 -0.09 -0.04 7.19 6.73 1awpB1 MET 23 H 0.10 0.52 0.41 -0.55 8.47 8.95 1awpB1 MET 23 HA 0.08 0.17 0.81 -0.75 4.52 4.82 1awpB1 MET 23 HB2 0.05 0.05 -0.30 -0.04 2.15 1.90 1awpB1 MET 23 HB3 0.03 -0.06 -0.05 -0.04 2.03 1.91 1awpB1 MET 23 HG2 -0.02 -0.05 -0.13 -0.04 2.63 2.39 1awpB1 MET 23 HG3 0.01 0.18 0.11 -0.04 2.56 2.83 1awpB1 MET 23 HE3 -0.00 0.00 -0.15 -0.04 2.10 1.91 1awpB1 VAL 24 H 0.05 0.73 0.39 -0.55 8.24 8.86 1awpB1 VAL 24 HA 0.08 0.41 1.06 -0.75 4.13 4.93 1awpB1 VAL 24 HB 0.04 -0.02 0.01 -0.04 2.12 2.10 1awpB1 VAL 24 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.76 1awpB1 VAL 24 HG23 0.06 0.01 -0.26 -0.04 0.95 0.71 1awpB1 ILE 25 H 0.18 0.71 0.22 -0.55 8.25 8.81 1awpB1 ILE 25 HA -0.12 -0.02 0.78 -0.75 4.18 4.06 1awpB1 ILE 25 HB -0.11 0.07 0.02 -0.04 1.89 1.83 1awpB1 ILE 25 HG12 -0.13 -0.05 -0.84 -0.04 1.49 0.42 1awpB1 ILE 25 HG13 -0.50 0.05 -0.22 -0.04 1.21 0.51 1awpB1 ILE 25 HG23 -0.51 0.01 -0.13 -0.04 0.93 0.26 1awpB1 ILE 25 HD13 -0.52 -0.01 -0.18 -0.04 0.88 0.14 1awpB1 HIS 26 H -0.21 0.07 0.11 -0.55 8.41 7.83 1awpB1 HIS 26 HA 0.03 0.03 0.36 -0.75 4.63 4.29 1awpB1 HIS 26 HB2 0.02 0.14 -0.26 -0.04 3.26 3.12 1awpB1 HIS 26 HB3 0.03 0.06 0.22 -0.04 3.20 3.47 1awpB1 HIS 26 HD2 -0.00 0.03 -0.10 -0.04 6.97 6.85 1awpB1 HIS 26 HE1 0.06 0.03 -0.01 -0.04 7.75 7.79 1awpB1 GLY 27 H 0.06 -0.01 -0.18 -0.55 8.43 7.76 1awpB1 GLY 27 HA2 0.07 -0.03 0.27 -0.51 4.01 3.81 1awpB1 GLY 27 HA3 0.08 0.14 0.40 -0.51 4.01 4.12 1awpB1 ARG 28 H 0.11 0.25 -0.33 -0.55 8.46 7.93 1awpB1 ARG 28 HA 0.01 0.11 1.12 -0.75 4.34 4.82 1awpB1 ARG 28 HB2 0.12 0.06 0.04 -0.04 1.90 2.08 1awpB1 ARG 28 HB3 -0.07 0.07 0.07 -0.04 1.80 1.82 1awpB1 ARG 28 HG2 0.08 0.03 -0.10 -0.04 1.67 1.63 1awpB1 ARG 28 HG3 0.09 0.13 -0.15 -0.04 1.67 1.69 1awpB1 ARG 28 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1awpB1 ARG 28 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 1awpB1 VAL 29 H -0.28 0.89 0.33 -0.55 8.24 8.63 1awpB1 VAL 29 HA -0.15 0.20 0.94 -0.75 4.13 4.37 1awpB1 VAL 29 HB -0.41 -0.03 -0.08 -0.04 2.12 1.57 1awpB1 VAL 29 HG13 -0.57 0.00 -0.21 -0.04 0.97 0.15 1awpB1 VAL 29 HG23 -0.01 -0.02 -0.37 -0.04 0.95 0.51 1awpB1 TYR 30 H -0.04 0.70 0.41 -0.55 8.29 8.81 1awpB1 TYR 30 HA -0.21 0.27 0.98 -0.75 4.56 4.85 1awpB1 TYR 30 HB2 -0.09 -0.04 0.01 -0.04 3.06 2.89 1awpB1 TYR 30 HB3 -0.03 0.03 -0.18 -0.04 2.98 2.76 1awpB1 TYR 30 HD2 -0.01 0.04 -0.25 -0.04 7.15 6.88 1awpB1 TYR 30 HE2 0.01 0.06 -0.15 -0.04 6.85 6.72 1awpB1 ASP 31 H -0.08 0.78 0.23 -0.55 8.40 8.79 1awpB1 ASP 31 HA 0.00 0.21 0.94 -0.75 4.63 5.03 1awpB1 ASP 31 HB2 -0.42 -0.01 0.07 -0.04 2.71 2.31 1awpB1 ASP 31 HB3 -0.04 0.11 0.27 -0.04 2.70 3.00 1awpB1 ILE 32 H 0.07 0.46 0.08 -0.55 8.25 8.31 1awpB1 ILE 32 HA -0.30 0.18 0.72 -0.75 4.18 4.03 1awpB1 ILE 32 HB -0.04 -0.07 0.05 -0.04 1.89 1.79 1awpB1 ILE 32 HG12 0.03 0.10 -0.19 -0.04 1.49 1.38 1awpB1 ILE 32 HG13 0.03 0.00 -0.30 -0.04 1.21 0.90 1awpB1 ILE 32 HG23 -0.17 0.01 -0.21 -0.04 0.93 0.52 1awpB1 ILE 32 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.66 1awpB1 THR 33 H 0.10 0.20 -0.32 -0.55 8.28 7.71 1awpB1 THR 33 HA 0.05 0.05 0.34 -0.75 4.39 4.08 1awpB1 THR 33 HB 0.09 -0.01 0.08 -0.04 4.32 4.45 1awpB1 THR 33 HG23 0.05 0.08 -0.15 -0.04 1.22 1.15 1awpB1 ARG 34 H 0.09 0.17 -0.12 -0.55 8.46 8.05 1awpB1 ARG 34 HA 0.06 0.12 0.47 -0.75 4.34 4.24 1awpB1 ARG 34 HB2 0.18 0.04 -0.06 -0.04 1.90 2.02 1awpB1 ARG 34 HB3 0.10 0.02 0.09 -0.04 1.80 1.97 1awpB1 ARG 34 HG2 0.11 -0.01 0.04 -0.04 1.67 1.77 1awpB1 ARG 34 HG3 0.17 -0.00 0.06 -0.04 1.67 1.85 1awpB1 ARG 34 HD2 0.11 -0.01 0.01 -0.04 3.22 3.30 1awpB1 ARG 34 HD3 0.13 0.03 0.02 -0.04 3.22 3.37 1awpB1 PHE 35 H 0.01 0.24 -0.53 -0.55 8.34 7.50 1awpB1 PHE 35 HA -0.03 0.13 0.58 -0.75 4.62 4.55 1awpB1 PHE 35 HB2 -0.77 0.02 -0.04 -0.04 3.15 2.32 1awpB1 PHE 35 HB3 -0.50 0.09 0.02 -0.04 3.06 2.63 1awpB1 PHE 35 HD2 -0.06 0.04 -0.12 -0.04 7.28 7.10 1awpB1 PHE 35 HE2 0.05 0.03 -0.11 -0.04 7.38 7.31 1awpB1 PHE 35 HZ 0.30 -0.02 -0.04 -0.04 7.32 7.52 1awpB1 LEU 36 H -0.02 0.43 -0.24 -0.55 8.37 7.99 1awpB1 LEU 36 HA -0.14 0.01 0.29 -0.75 4.35 3.76 1awpB1 LEU 36 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 1awpB1 LEU 36 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 1awpB1 LEU 36 HG -0.00 0.18 0.06 -0.04 1.64 1.84 1awpB1 LEU 36 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1awpB1 LEU 36 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.76 1awpB1 SER 37 H -0.08 0.21 -0.32 -0.55 8.46 7.73 1awpB1 SER 37 HA -0.07 0.08 0.55 -0.75 4.49 4.29 1awpB1 SER 37 HB2 -0.03 0.00 0.09 -0.04 3.95 3.97 1awpB1 SER 37 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 1awpB1 GLU 38 H -0.32 0.47 -0.38 -0.55 8.60 7.82 1awpB1 GLU 38 HA -0.10 0.19 0.84 -0.75 4.29 4.47 1awpB1 GLU 38 HB2 -0.10 0.04 0.06 -0.04 2.09 2.04 1awpB1 GLU 38 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 1awpB1 GLU 38 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1awpB1 GLU 38 HG3 -0.00 -0.02 -0.20 -0.04 2.34 2.08 1awpB1 HIS 39 H -0.43 0.25 -0.24 -0.55 8.41 7.45 1awpB1 HIS 39 HA -0.40 0.11 0.51 -0.75 4.63 4.10 1awpB1 HIS 39 HB2 -0.79 0.05 -0.00 -0.04 3.26 2.47 1awpB1 HIS 39 HB3 -0.25 0.08 -0.01 -0.04 3.20 2.97 1awpB1 HIS 39 HD2 0.53 0.04 -0.02 -0.04 6.97 7.47 1awpB1 HIS 39 HE1 0.11 0.05 -0.10 -0.04 7.75 7.76 1awpB1 PRO 40 HA -0.14 0.08 0.37 -0.51 4.44 4.24 1awpB1 PRO 40 HB2 -0.16 -0.01 0.04 -0.04 2.28 2.11 1awpB1 PRO 40 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 1awpB1 PRO 40 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1awpB1 PRO 40 HG3 -0.00 0.08 0.13 -0.04 2.03 2.19 1awpB1 PRO 40 HD2 0.07 0.01 0.22 -0.04 3.68 3.93 1awpB1 PRO 40 HD3 0.05 0.45 0.39 -0.04 3.65 4.50 1awpB1 GLY 41 H -1.32 0.06 -0.40 -0.55 8.43 6.23 1awpB1 GLY 41 HA2 -0.12 0.12 0.55 -0.51 4.01 4.05 1awpB1 GLY 41 HA3 -0.13 -0.02 0.28 -0.51 4.01 3.63 1awpB1 GLY 42 H -0.12 0.66 -0.40 -0.55 8.43 8.03 1awpB1 GLY 42 HA2 -0.00 0.08 0.33 -0.51 4.01 3.91 1awpB1 GLY 42 HA3 0.03 0.03 0.57 -0.51 4.01 4.13 1awpB1 GLU 43 H 0.02 0.11 0.18 -0.55 8.60 8.37 1awpB1 GLU 43 HA 0.02 0.24 0.97 -0.75 4.29 4.77 1awpB1 GLU 43 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 1awpB1 GLU 43 HB3 -0.03 0.38 0.04 -0.04 1.99 2.33 1awpB1 GLU 43 HG2 -0.01 -0.05 0.10 -0.04 2.34 2.35 1awpB1 GLU 43 HG3 -0.00 -0.02 -0.16 -0.04 2.34 2.11 1awpB1 GLU 44 H 0.02 0.12 0.07 -0.55 8.60 8.27 1awpB1 GLU 44 HA 0.01 0.09 0.41 -0.75 4.29 4.05 1awpB1 GLU 44 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 1awpB1 GLU 44 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1awpB1 GLU 44 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1awpB1 GLU 44 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 1awpB1 LEU 45 H 0.05 0.14 -0.28 -0.55 8.37 7.73 1awpB1 LEU 45 HA 0.03 0.08 0.32 -0.75 4.35 4.02 1awpB1 LEU 45 HB2 0.11 0.10 -0.07 -0.04 1.64 1.74 1awpB1 LEU 45 HB3 0.08 0.02 -0.14 -0.04 1.64 1.55 1awpB1 LEU 45 HG 0.05 -0.02 0.01 -0.04 1.64 1.64 1awpB1 LEU 45 HD13 0.09 0.03 -0.01 -0.04 0.93 1.01 1awpB1 LEU 45 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1awpB1 LEU 46 H 0.01 0.10 -0.45 -0.55 8.37 7.48 1awpB1 LEU 46 HA -0.03 0.06 0.36 -0.75 4.35 4.00 1awpB1 LEU 46 HB2 -0.04 0.08 0.13 -0.04 1.64 1.77 1awpB1 LEU 46 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.44 1awpB1 LEU 46 HG -0.21 0.13 0.01 -0.04 1.64 1.53 1awpB1 LEU 46 HD13 -0.17 -0.01 -0.06 -0.04 0.93 0.65 1awpB1 LEU 46 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.45 1awpB1 LEU 47 H -0.00 0.65 0.01 -0.55 8.37 8.48 1awpB1 LEU 47 HA 0.00 0.00 0.28 -0.75 4.35 3.88 1awpB1 LEU 47 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 1awpB1 LEU 47 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1awpB1 LEU 47 HG -0.01 0.07 0.03 -0.04 1.64 1.69 1awpB1 LEU 47 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1awpB1 LEU 47 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1awpB1 GLU 48 H 0.01 0.37 -0.48 -0.55 8.60 7.96 1awpB1 GLU 48 HA 0.01 0.01 0.37 -0.75 4.29 3.92 1awpB1 GLU 48 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1awpB1 GLU 48 HB3 0.02 0.17 0.06 -0.04 1.99 2.19 1awpB1 GLU 48 HG2 0.02 -0.00 -0.22 -0.04 2.34 2.10 1awpB1 GLU 48 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1awpB1 GLN 49 H 0.01 0.42 -0.44 -0.55 8.47 7.92 1awpB1 GLN 49 HA 0.01 0.22 0.89 -0.75 4.36 4.73 1awpB1 GLN 49 HB2 0.01 0.07 0.06 -0.04 2.15 2.25 1awpB1 GLN 49 HB3 0.02 -0.15 0.07 -0.04 2.02 1.91 1awpB1 GLN 49 HG2 0.02 0.06 -0.11 -0.04 2.40 2.33 1awpB1 GLN 49 HG3 0.02 0.02 -0.24 -0.04 2.39 2.15 1awpB1 GLN 49 HE21 0.03 -0.17 0.07 -0.04 6.97 6.85 1awpB1 GLN 49 HE22 0.02 0.06 -0.07 -0.04 7.69 7.66 1awpB1 ALA 50 H 0.01 0.40 -0.24 -0.55 8.40 8.02 1awpB1 ALA 50 HA 0.03 0.04 0.54 -0.75 4.34 4.20 1awpB1 ALA 50 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 1awpB1 GLY 51 H 0.07 0.74 0.39 -0.55 8.43 9.08 1awpB1 GLY 51 HA2 0.05 0.10 0.10 -0.51 4.01 3.75 1awpB1 GLY 51 HA3 0.00 0.13 0.35 -0.51 4.01 3.99 1awpB1 ALA 52 H 0.04 0.30 -0.18 -0.55 8.40 8.01 1awpB1 ALA 52 HA 0.03 0.15 0.83 -0.75 4.34 4.60 1awpB1 ALA 52 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 1awpB1 ASP 53 H 0.02 0.21 0.14 -0.55 8.40 8.23 1awpB1 ASP 53 HA 0.02 0.12 0.84 -0.75 4.63 4.85 1awpB1 ASP 53 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 1awpB1 ASP 53 HB3 0.01 0.04 0.26 -0.04 2.70 2.98 1awpB1 ALA 54 H -0.01 0.58 0.30 -0.55 8.40 8.72 1awpB1 ALA 54 HA 0.01 0.18 0.88 -0.75 4.34 4.66 1awpB1 ALA 54 HB3 0.00 0.05 0.08 -0.04 1.41 1.51 1awpB1 THR 55 H -0.05 0.14 -0.21 -0.55 8.28 7.61 1awpB1 THR 55 HA -0.13 0.09 0.41 -0.75 4.39 4.00 1awpB1 THR 55 HB -0.10 0.05 0.10 -0.04 4.32 4.33 1awpB1 THR 55 HG23 -0.52 0.05 -0.06 -0.04 1.22 0.64 1awpB1 GLU 56 H -0.00 0.15 -0.13 -0.55 8.60 8.08 1awpB1 GLU 56 HA 0.03 0.09 0.40 -0.75 4.29 4.05 1awpB1 GLU 56 HB2 0.02 0.00 0.12 -0.04 2.09 2.18 1awpB1 GLU 56 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 1awpB1 GLU 56 HG2 0.03 -0.00 0.07 -0.04 2.34 2.40 1awpB1 GLU 56 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1awpB1 SER 57 H 0.05 0.13 -0.21 -0.55 8.46 7.88 1awpB1 SER 57 HA 0.07 0.07 0.44 -0.75 4.49 4.31 1awpB1 SER 57 HB2 0.08 0.07 0.09 -0.04 3.95 4.15 1awpB1 SER 57 HB3 0.09 0.04 -0.05 -0.04 3.93 3.97 1awpB1 PHE 58 H 0.19 0.50 -0.12 -0.55 8.34 8.36 1awpB1 PHE 58 HA 0.09 0.04 0.31 -0.75 4.62 4.30 1awpB1 PHE 58 HB2 -0.13 0.03 0.04 -0.04 3.15 3.05 1awpB1 PHE 58 HB3 -0.09 0.04 0.11 -0.04 3.06 3.08 1awpB1 PHE 58 HD2 -0.28 0.02 -0.15 -0.04 7.28 6.83 1awpB1 PHE 58 HE2 -0.21 0.01 -0.11 -0.04 7.38 7.03 1awpB1 PHE 58 HZ -0.11 -0.02 -0.19 -0.04 7.32 6.96 1awpB1 GLU 59 H 0.17 0.40 -0.26 -0.55 8.60 8.36 1awpB1 GLU 59 HA 0.06 0.05 0.64 -0.75 4.29 4.29 1awpB1 GLU 59 HB2 0.10 0.06 0.14 -0.04 2.09 2.35 1awpB1 GLU 59 HB3 0.11 -0.01 0.02 -0.04 1.99 2.06 1awpB1 GLU 59 HG2 0.22 0.08 0.04 -0.04 2.34 2.65 1awpB1 GLU 59 HG3 0.22 -0.04 0.00 -0.04 2.34 2.48 1awpB1 ASP 60 H 0.07 0.57 0.05 -0.55 8.40 8.53 1awpB1 ASP 60 HA 0.03 0.01 0.39 -0.75 4.63 4.30 1awpB1 ASP 60 HB2 0.05 0.03 0.23 -0.04 2.71 2.97 1awpB1 ASP 60 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 1awpB1 LEU 61 H 0.04 0.52 -0.22 -0.55 8.37 8.16 1awpB1 LEU 61 HA -0.04 0.05 0.49 -0.75 4.35 4.10 1awpB1 LEU 61 HB2 -0.01 0.06 -0.06 -0.04 1.64 1.59 1awpB1 LEU 61 HB3 -0.11 -0.03 0.06 -0.04 1.64 1.52 1awpB1 LEU 61 HG 0.04 0.00 0.02 -0.04 1.64 1.66 1awpB1 LEU 61 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 1awpB1 LEU 61 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1awpB1 GLY 62 H -0.03 0.32 -0.89 -0.55 8.43 7.28 1awpB1 GLY 62 HA2 -0.06 0.02 0.39 -0.51 4.01 3.85 1awpB1 GLY 62 HA3 -0.08 -0.01 0.33 -0.51 4.01 3.74 1awpB1 HIS 63 H -0.13 0.17 0.16 -0.55 8.41 8.06 1awpB1 HIS 63 HA -0.17 0.15 0.93 -0.75 4.63 4.79 1awpB1 HIS 63 HB2 -1.02 0.03 0.09 -0.04 3.26 2.32 1awpB1 HIS 63 HB3 -0.36 -0.08 -0.03 -0.04 3.20 2.69 1awpB1 HIS 63 HD2 -0.00 -0.08 -0.01 -0.04 6.97 6.83 1awpB1 HIS 63 HE1 -0.04 -0.03 -0.11 -0.04 7.75 7.53 1awpB1 SER 64 H -0.03 0.12 0.16 -0.55 8.46 8.17 1awpB1 SER 64 HA -0.00 0.21 0.41 -0.75 4.49 4.35 1awpB1 SER 64 HB2 0.00 0.08 0.18 -0.04 3.95 4.17 1awpB1 SER 64 HB3 -0.01 0.14 0.17 -0.04 3.93 4.18 1awpB1 PRO 65 HA 0.05 0.13 0.51 -0.51 4.44 4.61 1awpB1 PRO 65 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1awpB1 PRO 65 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 1awpB1 PRO 65 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1awpB1 PRO 65 HG3 0.02 0.10 0.10 -0.04 2.03 2.20 1awpB1 PRO 65 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 1awpB1 PRO 65 HD3 0.01 0.20 0.23 -0.04 3.65 4.04 1awpB1 ASP 66 H 0.03 0.11 -0.28 -0.55 8.40 7.71 1awpB1 ASP 66 HA 0.03 0.13 0.42 -0.75 4.63 4.46 1awpB1 ASP 66 HB2 0.04 -0.03 0.04 -0.04 2.71 2.71 1awpB1 ASP 66 HB3 0.04 0.07 -0.01 -0.04 2.70 2.75 1awpB1 ALA 67 H 0.07 0.14 -0.30 -0.55 8.40 7.78 1awpB1 ALA 67 HA 0.11 0.09 0.46 -0.75 4.34 4.25 1awpB1 ALA 67 HB3 0.19 0.05 0.04 -0.04 1.41 1.65 1awpB1 ARG 68 H 0.11 0.38 -0.26 -0.55 8.46 8.13 1awpB1 ARG 68 HA 0.14 0.03 0.38 -0.75 4.34 4.13 1awpB1 ARG 68 HB2 0.08 0.10 0.11 -0.04 1.90 2.15 1awpB1 ARG 68 HB3 0.08 -0.01 -0.00 -0.04 1.80 1.83 1awpB1 ARG 68 HG2 0.32 -0.04 -0.04 -0.04 1.67 1.87 1awpB1 ARG 68 HG3 0.24 0.01 -0.08 -0.04 1.67 1.80 1awpB1 ARG 68 HD2 0.08 -0.07 -0.06 -0.04 3.22 3.13 1awpB1 ARG 68 HD3 0.11 -0.03 -0.03 -0.04 3.22 3.23 1awpB1 GLU 69 H 0.04 0.34 -0.31 -0.55 8.60 8.12 1awpB1 GLU 69 HA -0.00 0.05 0.45 -0.75 4.29 4.04 1awpB1 GLU 69 HB2 0.02 0.08 0.17 -0.04 2.09 2.31 1awpB1 GLU 69 HB3 0.00 -0.01 -0.05 -0.04 1.99 1.90 1awpB1 GLU 69 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1awpB1 GLU 69 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 1awpB1 MET 70 H 0.02 0.29 -0.34 -0.55 8.47 7.89 1awpB1 MET 70 HA -0.03 0.02 0.37 -0.75 4.52 4.13 1awpB1 MET 70 HB2 0.04 0.10 0.22 -0.04 2.15 2.46 1awpB1 MET 70 HB3 -0.04 0.01 -0.03 -0.04 2.03 1.94 1awpB1 MET 70 HG2 0.07 -0.03 -0.02 -0.04 2.63 2.61 1awpB1 MET 70 HG3 0.05 -0.02 0.03 -0.04 2.56 2.59 1awpB1 MET 70 HE3 0.09 0.03 -0.05 -0.04 2.10 2.14 1awpB1 LEU 71 H -0.04 0.39 -0.22 -0.55 8.37 7.95 1awpB1 LEU 71 HA -0.08 -0.02 0.29 -0.75 4.35 3.78 1awpB1 LEU 71 HB2 -0.11 0.20 0.10 -0.04 1.64 1.78 1awpB1 LEU 71 HB3 -0.24 0.00 -0.15 -0.04 1.64 1.22 1awpB1 LEU 71 HG -0.31 0.03 -0.04 -0.04 1.64 1.28 1awpB1 LEU 71 HD13 -0.63 -0.01 -0.07 -0.04 0.93 0.17 1awpB1 LEU 71 HD23 -1.06 -0.02 -0.09 -0.04 0.89 -0.31 1awpB1 LYS 72 H -0.02 0.33 -0.43 -0.55 8.42 7.75 1awpB1 LYS 72 HA 0.08 -0.03 0.32 -0.75 4.32 3.94 1awpB1 LYS 72 HB2 -0.03 0.39 0.13 -0.04 1.87 2.31 1awpB1 LYS 72 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.65 1awpB1 LYS 72 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.38 1awpB1 LYS 72 HG3 -0.06 -0.05 0.07 -0.04 1.46 1.38 1awpB1 LYS 72 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 1awpB1 LYS 72 HD3 -0.01 0.15 0.12 -0.04 1.68 1.90 1awpB1 LYS 72 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1awpB1 LYS 72 HE3 -0.03 -0.00 0.05 -0.04 2.99 2.97 1awpB1 GLN 73 H -0.18 0.49 -0.34 -0.55 8.47 7.90 1awpB1 GLN 73 HA -0.13 0.11 0.53 -0.75 4.36 4.12 1awpB1 GLN 73 HB2 -0.34 -0.05 0.14 -0.04 2.15 1.86 1awpB1 GLN 73 HB3 -0.21 -0.04 0.09 -0.04 2.02 1.81 1awpB1 GLN 73 HG2 -0.44 0.62 0.16 -0.04 2.40 2.70 1awpB1 GLN 73 HG3 -1.62 -0.07 -0.13 -0.04 2.39 0.53 1awpB1 GLN 73 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.81 1awpB1 GLN 73 HE22 -0.35 -0.01 -0.04 -0.04 7.69 7.25 1awpB1 TYR 74 H 0.01 0.67 -0.13 -0.55 8.29 8.29 1awpB1 TYR 74 HA 0.02 0.20 0.87 -0.75 4.56 4.90 1awpB1 TYR 74 HB2 0.06 0.03 -0.02 -0.04 3.06 3.08 1awpB1 TYR 74 HB3 0.04 -0.04 -0.10 -0.04 2.98 2.84 1awpB1 TYR 74 HD2 -0.10 0.06 -0.02 -0.04 7.15 7.05 1awpB1 TYR 74 HE2 -0.16 -0.03 -0.13 -0.04 6.85 6.49 1awpB1 TYR 75 H 0.24 0.30 -0.16 -0.55 8.29 8.12 1awpB1 TYR 75 HA -0.43 0.05 0.54 -0.75 4.56 3.97 1awpB1 TYR 75 HB2 -0.02 -0.05 0.08 -0.04 3.06 3.03 1awpB1 TYR 75 HB3 -0.06 0.19 0.18 -0.04 2.98 3.25 1awpB1 TYR 75 HD2 -0.39 0.01 -0.07 -0.04 7.15 6.67 1awpB1 TYR 75 HE2 -0.19 0.01 -0.09 -0.04 6.85 6.54 1awpB1 ILE 76 H -0.81 0.54 0.47 -0.55 8.25 7.89 1awpB1 ILE 76 HA -0.39 0.24 0.99 -0.75 4.18 4.27 1awpB1 ILE 76 HB -0.35 -0.04 0.09 -0.04 1.89 1.54 1awpB1 ILE 76 HG12 -0.75 -0.02 -0.22 -0.04 1.49 0.46 1awpB1 ILE 76 HG13 -0.69 0.02 -0.24 -0.04 1.21 0.26 1awpB1 ILE 76 HG23 -0.28 0.05 -0.10 -0.04 0.93 0.55 1awpB1 ILE 76 HD13 -1.74 -0.03 -0.17 -0.04 0.88 -1.09 1awpB1 GLY 77 H -1.31 0.26 0.33 -0.55 8.43 7.16 1awpB1 GLY 77 HA2 -0.50 0.03 0.42 -0.51 4.01 3.44 1awpB1 GLY 77 HA3 -0.23 0.14 0.52 -0.51 4.01 3.93 1awpB1 ASP 78 H -0.28 0.63 0.36 -0.55 8.40 8.57 1awpB1 ASP 78 HA -0.00 0.11 1.11 -0.75 4.63 5.09 1awpB1 ASP 78 HB2 -0.36 -0.03 0.05 -0.04 2.71 2.32 1awpB1 ASP 78 HB3 0.09 0.14 0.08 -0.04 2.70 2.97 1awpB1 VAL 79 H 0.09 0.57 0.18 -0.55 8.24 8.53 1awpB1 VAL 79 HA 0.16 0.12 0.48 -0.75 4.13 4.13 1awpB1 VAL 79 HB 0.10 0.04 0.02 -0.04 2.12 2.24 1awpB1 VAL 79 HG13 0.11 0.05 -0.19 -0.04 0.97 0.91 1awpB1 VAL 79 HG23 0.07 -0.02 -0.25 -0.04 0.95 0.71 1awpB1 HIS 80 H 0.26 0.55 0.19 -0.55 8.41 8.87 1awpB1 HIS 80 HA 0.09 0.14 0.36 -0.75 4.63 4.46 1awpB1 HIS 80 HB2 0.09 0.01 -0.28 -0.04 3.26 3.03 1awpB1 HIS 80 HB3 0.05 -0.14 0.02 -0.04 3.20 3.09 1awpB1 HIS 80 HD2 -0.00 0.06 -0.07 -0.04 6.97 6.91 1awpB1 HIS 80 HE1 -0.06 0.07 0.00 -0.04 7.75 7.71 1awpB1 PRO 81 HA -0.05 0.10 0.38 -0.51 4.44 4.36 1awpB1 PRO 81 HB2 -0.22 0.00 0.04 -0.04 2.28 2.06 1awpB1 PRO 81 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 1awpB1 PRO 81 HG2 -0.60 0.05 0.08 -0.04 2.03 1.52 1awpB1 PRO 81 HG3 -0.39 0.09 0.09 -0.04 2.03 1.78 1awpB1 PRO 81 HD2 -1.67 0.05 0.18 -0.04 3.68 2.20 1awpB1 PRO 81 HD3 -0.82 0.20 0.19 -0.04 3.65 3.18 1awpB1 ASN 82 H 0.64 0.04 -0.35 -0.55 8.53 8.31 1awpB1 ASN 82 HA 0.09 0.13 0.41 -0.75 4.76 4.63 1awpB1 ASN 82 HB2 0.13 -0.09 0.01 -0.04 2.88 2.89 1awpB1 ASN 82 HB3 0.03 0.03 -0.00 -0.04 2.79 2.81 1awpB1 ASN 82 HD21 0.07 0.02 -0.01 -0.04 7.03 7.06 1awpB1 ASN 82 HD22 0.07 0.07 0.01 -0.04 7.74 7.84 1awpB1 ASP 83 H 0.16 0.49 -0.30 -0.55 8.40 8.20 1awpB1 ASP 83 HA 0.05 0.23 0.86 -0.75 4.63 5.03 1awpB1 ASP 83 HB2 0.11 0.06 0.09 -0.04 2.71 2.93 1awpB1 ASP 83 HB3 0.07 -0.02 0.19 -0.04 2.70 2.90 1awpB1 LEU 84 H 0.06 0.36 -0.32 -0.55 8.37 7.91 1awpB1 LEU 84 HA 0.05 0.01 0.58 -0.75 4.35 4.23 1awpB1 LEU 84 HB2 0.03 0.14 0.05 -0.04 1.64 1.82 1awpB1 LEU 84 HB3 0.04 -0.05 -0.05 -0.04 1.64 1.54 1awpB1 LEU 84 HG 0.05 0.06 -0.22 -0.04 1.64 1.49 1awpB1 LEU 84 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1awpB1 LEU 84 HD23 0.06 0.00 -0.05 -0.04 0.89 0.87 1awpB1 LYS 85 H 0.04 0.09 0.07 -0.55 8.42 8.06 1awpB1 LYS 85 HA 0.03 0.26 0.83 -0.75 4.32 4.69 1awpB1 LYS 85 HB2 0.03 -0.03 0.17 -0.04 1.87 2.00 1awpB1 LYS 85 HB3 0.03 0.04 0.05 -0.04 1.79 1.86 1awpB1 LYS 85 HG2 0.03 0.09 -0.02 -0.04 1.46 1.52 1awpB1 LYS 85 HG3 0.04 -0.08 0.15 -0.04 1.46 1.53 1awpB1 LYS 85 HD2 0.03 -0.07 0.05 -0.04 1.69 1.66 1awpB1 LYS 85 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 1awpB1 LYS 85 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1awpB1 LYS 85 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 1awpB1 PRO 86 HA 0.02 0.06 0.09 -0.51 4.44 4.10 1awpB1 PRO 86 HB2 0.01 0.01 0.04 -0.04 2.28 2.31 1awpB1 PRO 86 HB3 0.01 0.02 0.04 -0.04 2.02 2.06 1awpB1 PRO 86 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1awpB1 PRO 86 HG3 0.01 0.04 -0.00 -0.04 2.03 2.04 1awpB1 PRO 86 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 1awpB1 PRO 86 HD3 0.02 0.52 -0.08 -0.04 3.65 4.07