============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 5.360 -24.536 25.933 -99.200 -91.000 TRP 13 1.040 8.872 -4.392 25.763 -99.200 -91.000 TRP6 13 1.020 10.481 -2.826 25.064 -99.200 -91.000 PHE 14 1.000 8.658 0.792 32.539 -99.200 -91.000 HIS 18 0.900 8.265 13.235 31.106 -99.200 -91.000 PHE 19 1.000 6.894 17.375 31.493 -99.200 -91.000 PHE 21 1.000 -1.228 16.184 25.649 -99.200 -91.000 PHE 28 1.000 10.626 -3.390 35.839 -99.200 -91.000 PHE 31 1.000 11.854 -11.395 31.258 -99.200 -91.000 PHE 47 1.000 2.076 -15.596 32.309 -99.200 -91.000 HIS 66 0.900 13.427 11.021 40.713 -99.200 -91.000 PHE 72 1.000 8.752 7.944 40.402 -99.200 -91.000 PHE 73 1.000 9.081 0.469 40.138 -99.200 -91.000 TYR 78 0.840 8.442 -2.409 49.572 -99.200 -91.000 PHE 83 1.000 -0.051 -12.110 36.610 -99.200 -91.000 TYR 88 0.840 -5.807 -18.496 29.315 -99.200 -91.000 HIS 94 0.900 -9.843 -13.291 35.231 -99.200 -91.000 HIS 100 0.900 6.406 1.191 47.102 -99.200 -91.000 PHE 125 1.000 8.936 -20.491 18.313 -99.200 -91.000 PHE 139 1.000 -0.172 -2.481 41.966 -99.200 -91.000 PHE 145 1.000 7.812 12.184 41.359 -99.200 -91.000 TYR 163 0.840 12.589 -22.036 21.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpeA1 LYS 18 HA 0.06 -0.22 0.29 -0.75 4.32 3.70 3hpeA1 LYS 18 HB2 0.07 -0.14 -0.03 -0.04 1.87 1.73 3hpeA1 LYS 18 HB3 0.10 0.42 0.04 -0.04 1.79 2.31 3hpeA1 LYS 18 HG2 0.02 -0.00 0.08 -0.04 1.46 1.52 3hpeA1 LYS 18 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 3hpeA1 LYS 18 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.55 3hpeA1 LYS 18 HD3 0.05 -0.02 -0.25 -0.04 1.68 1.42 3hpeA1 LYS 18 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3hpeA1 LYS 18 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 3hpeA1 PRO 19 HA 0.12 -0.08 0.52 -0.51 4.44 4.48 3hpeA1 PRO 19 HB2 0.05 0.05 0.07 -0.04 2.28 2.41 3hpeA1 PRO 19 HB3 0.05 -0.04 0.11 -0.04 2.02 2.10 3hpeA1 PRO 19 HG2 -0.02 0.00 0.01 -0.04 2.03 1.98 3hpeA1 PRO 19 HG3 0.01 0.00 0.09 -0.04 2.03 2.08 3hpeA1 PRO 19 HD2 -0.05 0.07 0.11 -0.04 3.68 3.77 3hpeA1 PRO 19 HD3 -0.01 0.14 0.56 -0.04 3.65 4.30 3hpeA1 TYR 20 H 0.22 0.72 0.35 -0.55 8.29 9.02 3hpeA1 TYR 20 HA 0.07 0.27 0.88 -0.75 4.56 5.04 3hpeA1 TYR 20 HB2 0.07 -0.05 -0.14 -0.04 3.06 2.90 3hpeA1 TYR 20 HB3 0.09 -0.07 -0.41 -0.04 2.98 2.55 3hpeA1 TYR 20 HD2 0.04 -0.08 -0.54 -0.04 7.15 6.54 3hpeA1 TYR 20 HE2 -0.01 0.08 -0.18 -0.04 6.85 6.70 3hpeA1 THR 21 H 0.22 0.73 0.29 -0.55 8.28 8.97 3hpeA1 THR 21 HA 0.13 0.18 1.09 -0.75 4.39 5.03 3hpeA1 THR 21 HB 0.07 0.02 0.08 -0.04 4.32 4.44 3hpeA1 THR 21 HG23 0.06 0.02 -0.06 -0.04 1.22 1.19 3hpeA1 ILE 22 H 0.12 0.19 0.16 -0.55 8.25 8.16 3hpeA1 ILE 22 HA 0.19 0.08 0.35 -0.75 4.18 4.04 3hpeA1 ILE 22 HB 0.11 -0.02 0.13 -0.04 1.89 2.07 3hpeA1 ILE 22 HG12 0.18 0.00 -0.16 -0.04 1.49 1.48 3hpeA1 ILE 22 HG13 0.16 -0.01 -0.12 -0.04 1.21 1.19 3hpeA1 ILE 22 HG23 0.24 -0.01 -0.26 -0.04 0.93 0.87 3hpeA1 ILE 22 HD13 0.18 -0.00 -0.17 -0.04 0.88 0.85 3hpeA1 ASP 23 H 0.22 0.64 0.47 -0.55 8.40 9.18 3hpeA1 ASP 23 HA 0.02 0.05 0.81 -0.75 4.63 4.76 3hpeA1 ASP 23 HB2 0.07 0.03 0.13 -0.04 2.71 2.90 3hpeA1 ASP 23 HB3 0.22 0.13 0.20 -0.04 2.70 3.21 3hpeA1 LYS 24 H -0.03 0.21 0.19 -0.55 8.42 8.23 3hpeA1 LYS 24 HA -0.01 0.13 0.36 -0.75 4.32 4.04 3hpeA1 LYS 24 HB2 -0.11 -0.03 0.13 -0.04 1.87 1.82 3hpeA1 LYS 24 HB3 -0.21 0.08 0.17 -0.04 1.79 1.78 3hpeA1 LYS 24 HG2 -0.11 0.06 0.10 -0.04 1.46 1.46 3hpeA1 LYS 24 HG3 -0.20 0.01 0.11 -0.04 1.46 1.34 3hpeA1 LYS 24 HD2 -0.85 0.06 0.08 -0.04 1.69 0.93 3hpeA1 LYS 24 HD3 -0.36 -0.05 -0.09 -0.04 1.68 1.13 3hpeA1 LYS 24 HE2 -0.26 -0.10 -0.05 -0.04 2.99 2.54 3hpeA1 LYS 24 HE3 -0.10 0.01 0.05 -0.04 2.99 2.91 3hpeA1 ALA 25 H -0.01 0.03 -0.17 -0.55 8.40 7.70 3hpeA1 ALA 25 HA -0.01 0.17 0.53 -0.75 4.34 4.28 3hpeA1 ALA 25 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 3hpeA1 ASN 26 H 0.06 0.19 -0.39 -0.55 8.53 7.85 3hpeA1 ASN 26 HA 0.07 0.23 0.89 -0.75 4.76 5.20 3hpeA1 ASN 26 HB2 0.07 -0.03 0.02 -0.04 2.88 2.90 3hpeA1 ASN 26 HB3 0.07 -0.01 0.13 -0.04 2.79 2.94 3hpeA1 ASN 26 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.89 3hpeA1 ASN 26 HD22 0.00 -0.05 -0.09 -0.04 7.74 7.56 3hpeA1 SER 27 H 0.14 0.23 -0.12 -0.55 8.46 8.15 3hpeA1 SER 27 HA 0.17 0.29 1.07 -0.75 4.49 5.27 3hpeA1 SER 27 HB2 0.30 0.00 0.08 -0.04 3.95 4.29 3hpeA1 SER 27 HB3 0.34 -0.03 0.04 -0.04 3.93 4.24 3hpeA1 SER 28 H 0.10 0.74 0.38 -0.55 8.46 9.14 3hpeA1 SER 28 HA -0.00 0.18 0.86 -0.75 4.49 4.78 3hpeA1 SER 28 HB2 -0.40 -0.04 -0.02 -0.04 3.95 3.45 3hpeA1 SER 28 HB3 0.11 0.11 -0.32 -0.04 3.93 3.79 3hpeA1 VAL 29 H -0.40 0.27 0.14 -0.55 8.24 7.70 3hpeA1 VAL 29 HA -0.13 0.19 0.95 -0.75 4.13 4.39 3hpeA1 VAL 29 HB -0.20 -0.02 0.20 -0.04 2.12 2.06 3hpeA1 VAL 29 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 3hpeA1 VAL 29 HG23 -1.10 0.00 -0.19 -0.04 0.95 -0.38 3hpeA1 TRP 30 H 0.25 0.83 0.37 -0.55 7.97 8.87 3hpeA1 TRP 30 HA -0.10 0.26 1.16 -0.75 4.62 5.19 3hpeA1 TRP 30 HB2 -0.05 -0.03 0.07 -0.04 3.23 3.19 3hpeA1 TRP 30 HB3 -0.12 0.06 0.03 -0.04 3.23 3.15 3hpeA1 TRP 30 HD1 -0.05 0.09 -0.23 -0.04 7.22 6.99 3hpeA1 TRP 30 HE1 -0.02 0.02 -0.14 -0.04 10.20 10.01 3hpeA1 TRP 30 HE3 -0.22 0.10 -0.01 -0.04 7.59 7.42 3hpeA1 TRP 30 HZ2 -0.03 0.02 -0.09 -0.04 7.44 7.30 3hpeA1 TRP 30 HZ3 -0.14 -0.03 -0.14 -0.04 7.13 6.77 3hpeA1 TRP 30 HH2 -0.06 -0.00 -0.08 -0.04 7.19 7.00 3hpeA1 PHE 31 H -0.30 0.48 0.37 -0.55 8.34 8.34 3hpeA1 PHE 31 HA 0.12 0.37 0.90 -0.75 4.62 5.26 3hpeA1 PHE 31 HB2 0.07 0.04 0.02 -0.04 3.15 3.24 3hpeA1 PHE 31 HB3 0.12 -0.01 -0.03 -0.04 3.06 3.10 3hpeA1 PHE 31 HD2 0.01 0.03 -0.31 -0.04 7.28 6.97 3hpeA1 PHE 31 HE2 -0.43 0.03 -0.28 -0.04 7.38 6.66 3hpeA1 PHE 31 HZ -0.27 -0.02 -0.15 -0.04 7.32 6.84 3hpeA1 GLU 32 H 0.21 0.61 0.31 -0.55 8.60 9.19 3hpeA1 GLU 32 HA 0.06 0.31 0.83 -0.75 4.29 4.73 3hpeA1 GLU 32 HB2 0.01 -0.00 -0.20 -0.04 2.09 1.86 3hpeA1 GLU 32 HB3 0.05 -0.07 0.08 -0.04 1.99 2.01 3hpeA1 GLU 32 HG2 0.02 -0.04 -0.21 -0.04 2.34 2.07 3hpeA1 GLU 32 HG3 -0.01 0.04 -0.19 -0.04 2.34 2.14 3hpeA1 VAL 33 H 0.10 0.70 0.31 -0.55 8.24 8.81 3hpeA1 VAL 33 HA 0.08 0.19 0.99 -0.75 4.13 4.63 3hpeA1 VAL 33 HB 0.12 0.00 -0.12 -0.04 2.12 2.08 3hpeA1 VAL 33 HG13 0.13 -0.01 -0.06 -0.04 0.97 1.00 3hpeA1 VAL 33 HG23 0.05 0.06 -0.03 -0.04 0.95 0.99 3hpeA1 LYS 34 H 0.04 0.16 0.18 -0.55 8.42 8.25 3hpeA1 LYS 34 HA 0.05 0.20 0.53 -0.75 4.32 4.35 3hpeA1 LYS 34 HB2 -0.00 -0.13 0.12 -0.04 1.87 1.82 3hpeA1 LYS 34 HB3 -0.02 -0.04 -0.25 -0.04 1.79 1.43 3hpeA1 LYS 34 HG2 0.01 -0.06 0.05 -0.04 1.46 1.43 3hpeA1 LYS 34 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 3hpeA1 LYS 34 HD2 0.01 0.27 -0.23 -0.04 1.69 1.69 3hpeA1 LYS 34 HD3 0.03 -0.03 -0.30 -0.04 1.68 1.34 3hpeA1 LYS 34 HE2 0.03 -0.06 -0.09 -0.04 2.99 2.82 3hpeA1 LYS 34 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3hpeA1 HIS 35 H 0.10 1.13 0.37 -0.55 8.41 9.47 3hpeA1 HIS 35 HA -0.11 0.32 0.98 -0.75 4.63 5.07 3hpeA1 HIS 35 HB2 -0.10 0.01 0.03 -0.04 3.26 3.16 3hpeA1 HIS 35 HB3 -0.06 -0.03 0.11 -0.04 3.20 3.16 3hpeA1 HIS 35 HD2 -0.13 -0.04 -0.06 -0.04 6.97 6.70 3hpeA1 HIS 35 HE1 -0.51 -0.04 -0.01 -0.04 7.75 7.15 3hpeA1 PHE 36 H -0.30 0.62 0.14 -0.55 8.34 8.26 3hpeA1 PHE 36 HA -0.16 0.40 0.49 -0.75 4.62 4.60 3hpeA1 PHE 36 HB2 -0.14 0.06 0.00 -0.04 3.15 3.03 3hpeA1 PHE 36 HB3 -0.05 -0.02 0.31 -0.04 3.06 3.26 3hpeA1 PHE 36 HD2 -0.11 0.10 0.12 -0.04 7.28 7.35 3hpeA1 PHE 36 HE2 0.02 -0.03 0.02 -0.04 7.38 7.35 3hpeA1 PHE 36 HZ 0.05 -0.02 0.01 -0.04 7.32 7.31 3hpeA1 LYS 37 H -0.04 0.10 -0.50 -0.55 8.42 7.43 3hpeA1 LYS 37 HA -0.21 -0.01 0.22 -0.75 4.32 3.56 3hpeA1 LYS 37 HB2 -0.73 0.23 0.08 -0.04 1.87 1.41 3hpeA1 LYS 37 HB3 -1.09 -0.03 -0.00 -0.04 1.79 0.62 3hpeA1 LYS 37 HG2 -0.21 -0.03 -0.05 -0.04 1.46 1.12 3hpeA1 LYS 37 HG3 -0.13 0.03 -0.16 -0.04 1.46 1.16 3hpeA1 LYS 37 HD2 -0.15 0.07 -0.06 -0.04 1.69 1.50 3hpeA1 LYS 37 HD3 -0.26 -0.01 -0.04 -0.04 1.68 1.33 3hpeA1 LYS 37 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.82 3hpeA1 LYS 37 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.82 3hpeA1 PHE 38 H 0.07 0.30 -0.52 -0.55 8.34 7.64 3hpeA1 PHE 38 HA 0.04 0.21 0.89 -0.75 4.62 5.00 3hpeA1 PHE 38 HB2 0.05 0.04 0.05 -0.04 3.15 3.26 3hpeA1 PHE 38 HB3 0.04 -0.03 0.05 -0.04 3.06 3.07 3hpeA1 PHE 38 HD2 0.03 0.06 0.02 -0.04 7.28 7.34 3hpeA1 PHE 38 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 3hpeA1 PHE 38 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 3hpeA1 ASN 39 H 0.17 0.40 0.13 -0.55 8.53 8.68 3hpeA1 ASN 39 HA 0.11 0.17 0.96 -0.75 4.76 5.24 3hpeA1 ASN 39 HB2 0.16 -0.01 0.07 -0.04 2.88 3.06 3hpeA1 ASN 39 HB3 0.17 0.03 0.12 -0.04 2.79 3.07 3hpeA1 ASN 39 HD21 0.05 0.01 -0.03 -0.04 7.03 7.02 3hpeA1 ASN 39 HD22 0.12 -0.03 -0.04 -0.04 7.74 7.74 3hpeA1 GLU 40 H 0.05 0.19 0.13 -0.55 8.60 8.43 3hpeA1 GLU 40 HA 0.05 0.14 0.63 -0.75 4.29 4.34 3hpeA1 GLU 40 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 3hpeA1 GLU 40 HB3 0.01 0.01 -0.10 -0.04 1.99 1.86 3hpeA1 GLU 40 HG2 0.02 0.00 -0.09 -0.04 2.34 2.23 3hpeA1 GLU 40 HG3 0.04 0.01 -0.22 -0.04 2.34 2.13 3hpeA1 THR 41 H 0.04 0.76 0.30 -0.55 8.28 8.84 3hpeA1 THR 41 HA -0.02 0.11 0.85 -0.75 4.39 4.57 3hpeA1 THR 41 HB 0.01 0.03 0.12 -0.04 4.32 4.44 3hpeA1 THR 41 HG23 -0.08 0.00 -0.08 -0.04 1.22 1.02 3hpeA1 ARG 42 H -0.05 0.20 0.21 -0.55 8.46 8.27 3hpeA1 ARG 42 HA -0.16 0.32 1.18 -0.75 4.34 4.93 3hpeA1 ARG 42 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 3hpeA1 ARG 42 HB3 0.05 0.04 0.07 -0.04 1.80 1.93 3hpeA1 ARG 42 HG2 -0.06 0.03 -0.08 -0.04 1.67 1.52 3hpeA1 ARG 42 HG3 -0.05 0.01 -0.22 -0.04 1.67 1.37 3hpeA1 ARG 42 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.02 3hpeA1 ARG 42 HD3 -0.23 0.01 -0.05 -0.04 3.22 2.92 3hpeA1 GLY 43 H -0.88 0.57 0.39 -0.55 8.43 7.96 3hpeA1 GLY 43 HA2 -0.32 0.05 0.57 -0.51 4.01 3.80 3hpeA1 GLY 43 HA3 -0.76 0.01 0.49 -0.51 4.01 3.24 3hpeA1 VAL 44 H -0.41 -0.01 0.37 -0.55 8.24 7.63 3hpeA1 VAL 44 HA -0.45 0.38 1.11 -0.75 4.13 4.42 3hpeA1 VAL 44 HB -0.55 0.14 0.05 -0.04 2.12 1.72 3hpeA1 VAL 44 HG13 -1.73 -0.01 -0.18 -0.04 0.97 -0.98 3hpeA1 VAL 44 HG23 -0.35 -0.03 -0.10 -0.04 0.95 0.42 3hpeA1 PHE 45 H 0.02 0.48 0.21 -0.55 8.34 8.50 3hpeA1 PHE 45 HA -0.04 0.17 0.51 -0.75 4.62 4.51 3hpeA1 PHE 45 HB2 -0.03 0.01 0.10 -0.04 3.15 3.19 3hpeA1 PHE 45 HB3 0.00 0.04 -0.04 -0.04 3.06 3.03 3hpeA1 PHE 45 HD2 -0.04 0.04 -0.15 -0.04 7.28 7.09 3hpeA1 PHE 45 HE2 -0.32 0.06 -0.09 -0.04 7.38 7.00 3hpeA1 PHE 45 HZ -0.54 0.03 -0.10 -0.04 7.32 6.66 3hpeA1 ASP 46 H 0.01 0.66 0.02 -0.55 8.40 8.54 3hpeA1 ASP 46 HA -0.01 0.07 0.42 -0.75 4.63 4.37 3hpeA1 ASP 46 HB2 -0.02 0.06 0.15 -0.04 2.71 2.85 3hpeA1 ASP 46 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.66 3hpeA1 SER 47 H 0.13 0.07 -0.30 -0.55 8.46 7.82 3hpeA1 SER 47 HA -0.10 0.22 1.00 -0.75 4.49 4.86 3hpeA1 SER 47 HB2 -0.03 0.05 -0.15 -0.04 3.95 3.78 3hpeA1 SER 47 HB3 0.01 -0.07 0.11 -0.04 3.93 3.95 3hpeA1 PHE 48 H -0.43 0.36 0.21 -0.55 8.34 7.94 3hpeA1 PHE 48 HA -0.04 0.13 0.69 -0.75 4.62 4.64 3hpeA1 PHE 48 HB2 -0.04 0.10 0.19 -0.04 3.15 3.35 3hpeA1 PHE 48 HB3 -0.02 -0.04 -0.01 -0.04 3.06 2.94 3hpeA1 PHE 48 HD2 -0.01 0.05 -0.31 -0.04 7.28 6.97 3hpeA1 PHE 48 HE2 -0.02 0.03 -0.12 -0.04 7.38 7.23 3hpeA1 PHE 48 HZ 0.01 0.03 -0.39 -0.04 7.32 6.93 3hpeA1 ASP 49 H 0.14 0.55 0.41 -0.55 8.40 8.96 3hpeA1 ASP 49 HA -0.03 0.16 0.72 -0.75 4.63 4.73 3hpeA1 ASP 49 HB2 0.00 -0.03 0.02 -0.04 2.71 2.66 3hpeA1 ASP 49 HB3 0.00 0.02 0.02 -0.04 2.70 2.69 3hpeA1 GLY 50 H 0.04 0.28 0.25 -0.55 8.43 8.45 3hpeA1 GLY 50 HA2 -0.02 0.13 0.78 -0.51 4.01 4.39 3hpeA1 GLY 50 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 3hpeA1 LYS 51 H -0.05 0.61 0.33 -0.55 8.42 8.76 3hpeA1 LYS 51 HA 0.06 0.18 0.89 -0.75 4.32 4.70 3hpeA1 LYS 51 HB2 0.02 0.02 -0.04 -0.04 1.87 1.83 3hpeA1 LYS 51 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 3hpeA1 LYS 51 HG2 0.06 -0.02 -0.32 -0.04 1.46 1.15 3hpeA1 LYS 51 HG3 0.05 0.05 -0.01 -0.04 1.46 1.51 3hpeA1 LYS 51 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.60 3hpeA1 LYS 51 HD3 0.04 -0.04 -0.11 -0.04 1.68 1.52 3hpeA1 LYS 51 HE2 0.04 0.01 -0.09 -0.04 2.99 2.91 3hpeA1 LYS 51 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 3hpeA1 ILE 52 H 0.13 0.38 0.20 -0.55 8.25 8.40 3hpeA1 ILE 52 HA 0.19 0.45 0.95 -0.75 4.18 5.02 3hpeA1 ILE 52 HB 0.20 -0.01 -0.04 -0.04 1.89 2.00 3hpeA1 ILE 52 HG12 0.39 0.09 -0.16 -0.04 1.49 1.77 3hpeA1 ILE 52 HG13 0.16 -0.11 -0.55 -0.04 1.21 0.66 3hpeA1 ILE 52 HG23 0.05 -0.00 -0.20 -0.04 0.93 0.74 3hpeA1 ILE 52 HD13 0.17 -0.01 -0.24 -0.04 0.88 0.76 3hpeA1 ASP 53 H 0.12 0.54 0.30 -0.55 8.40 8.81 3hpeA1 ASP 53 HA 0.19 0.08 0.77 -0.75 4.63 4.92 3hpeA1 ASP 53 HB2 0.08 0.03 -0.03 -0.04 2.71 2.76 3hpeA1 ASP 53 HB3 0.07 -0.16 0.14 -0.04 2.70 2.71 3hpeA1 ALA 54 H 0.25 0.35 0.17 -0.55 8.40 8.61 3hpeA1 ALA 54 HA 0.02 0.16 0.86 -0.75 4.34 4.62 3hpeA1 ALA 54 HB3 -0.10 0.01 -0.26 -0.04 1.41 1.03 3hpeA1 ASP 55 H 0.01 0.63 0.17 -0.55 8.40 8.66 3hpeA1 ASP 55 HA 0.07 0.22 0.86 -0.75 4.63 5.03 3hpeA1 ASP 55 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 3hpeA1 ASP 55 HB3 0.02 -0.15 0.21 -0.04 2.70 2.75 3hpeA1 PRO 56 HA -0.01 0.04 0.21 -0.51 4.44 4.16 3hpeA1 PRO 56 HB2 0.03 0.03 -0.09 -0.04 2.28 2.21 3hpeA1 PRO 56 HB3 0.06 -0.02 0.02 -0.04 2.02 2.04 3hpeA1 PRO 56 HG2 0.08 0.05 0.06 -0.04 2.03 2.17 3hpeA1 PRO 56 HG3 0.27 0.08 0.00 -0.04 2.03 2.34 3hpeA1 PRO 56 HD2 0.05 0.03 0.19 -0.04 3.68 3.92 3hpeA1 PRO 56 HD3 0.13 0.43 0.27 -0.04 3.65 4.43 3hpeA1 ASN 57 H 0.02 0.14 -0.12 -0.55 8.53 8.02 3hpeA1 ASN 57 HA -0.00 0.16 0.74 -0.75 4.76 4.90 3hpeA1 ASN 57 HB2 0.01 0.00 0.04 -0.04 2.88 2.90 3hpeA1 ASN 57 HB3 0.01 0.02 0.06 -0.04 2.79 2.83 3hpeA1 ASN 57 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 3hpeA1 ASN 57 HD22 -0.00 0.08 -0.02 -0.04 7.74 7.75 3hpeA1 THR 58 H 0.00 0.17 0.06 -0.55 8.28 7.97 3hpeA1 THR 58 HA 0.01 0.01 0.34 -0.75 4.39 4.00 3hpeA1 THR 58 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 3hpeA1 THR 58 HG23 0.02 0.03 -0.33 -0.04 1.22 0.89 3hpeA1 LYS 59 H 0.00 0.20 -1.07 -0.55 8.42 7.00 3hpeA1 LYS 59 HA -0.03 0.12 0.13 -0.75 4.32 3.79 3hpeA1 LYS 59 HB2 0.02 0.06 -0.12 -0.04 1.87 1.80 3hpeA1 LYS 59 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 3hpeA1 LYS 59 HG2 -0.03 0.19 -0.06 -0.04 1.46 1.52 3hpeA1 LYS 59 HG3 -0.01 -0.15 -0.26 -0.04 1.46 1.01 3hpeA1 LYS 59 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.58 3hpeA1 LYS 59 HD3 -0.03 0.06 -0.03 -0.04 1.68 1.64 3hpeA1 LYS 59 HE2 -0.03 -0.07 0.09 -0.04 2.99 2.95 3hpeA1 LYS 59 HE3 -0.05 -0.09 0.09 -0.04 2.99 2.90 3hpeA1 ALA 60 H 0.02 0.19 -0.24 -0.55 8.40 7.82 3hpeA1 ALA 60 HA 0.11 0.09 0.77 -0.75 4.34 4.55 3hpeA1 ALA 60 HB3 0.07 0.02 -0.00 -0.04 1.41 1.45 3hpeA1 LEU 61 H -0.73 0.15 0.11 -0.55 8.37 7.35 3hpeA1 LEU 61 HA -0.20 0.11 0.80 -0.75 4.35 4.30 3hpeA1 LEU 61 HB2 -1.46 -0.04 0.08 -0.04 1.64 0.18 3hpeA1 LEU 61 HB3 -0.40 0.02 -0.19 -0.04 1.64 1.02 3hpeA1 LEU 61 HG -0.46 -0.00 -0.13 -0.04 1.64 1.00 3hpeA1 LEU 61 HD13 -0.58 -0.01 -0.16 -0.04 0.93 0.14 3hpeA1 LEU 61 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.63 3hpeA1 ASN 62 H -0.02 0.65 0.32 -0.55 8.53 8.94 3hpeA1 ASN 62 HA 0.04 0.16 0.80 -0.75 4.76 5.00 3hpeA1 ASN 62 HB2 0.03 -0.01 -0.12 -0.04 2.88 2.74 3hpeA1 ASN 62 HB3 0.04 -0.02 -0.05 -0.04 2.79 2.72 3hpeA1 ASN 62 HD21 0.04 -0.00 -0.10 -0.04 7.03 6.92 3hpeA1 ASN 62 HD22 0.04 -0.02 -0.13 -0.04 7.74 7.59 3hpeA1 VAL 63 H 0.07 0.30 0.28 -0.55 8.24 8.34 3hpeA1 VAL 63 HA 0.10 0.25 0.79 -0.75 4.13 4.51 3hpeA1 VAL 63 HB 0.09 -0.14 -0.02 -0.04 2.12 2.01 3hpeA1 VAL 63 HG13 0.06 0.02 -0.16 -0.04 0.97 0.85 3hpeA1 VAL 63 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 3hpeA1 PHE 64 H 0.18 0.28 -0.00 -0.55 8.34 8.24 3hpeA1 PHE 64 HA 0.07 0.38 0.73 -0.75 4.62 5.04 3hpeA1 PHE 64 HB2 0.02 0.04 -0.21 -0.04 3.15 2.96 3hpeA1 PHE 64 HB3 0.14 -0.06 0.01 -0.04 3.06 3.11 3hpeA1 PHE 64 HD2 0.20 -0.01 -0.08 -0.04 7.28 7.35 3hpeA1 PHE 64 HE2 -0.15 -0.02 -0.19 -0.04 7.38 6.98 3hpeA1 PHE 64 HZ -0.09 -0.02 -0.20 -0.04 7.32 6.98 3hpeA1 GLU 65 H -0.14 0.47 0.35 -0.55 8.60 8.73 3hpeA1 GLU 65 HA -0.04 0.30 0.90 -0.75 4.29 4.69 3hpeA1 GLU 65 HB2 -0.04 0.00 0.00 -0.04 2.09 2.02 3hpeA1 GLU 65 HB3 -0.04 0.03 0.27 -0.04 1.99 2.21 3hpeA1 GLU 65 HG2 0.01 -0.11 -0.22 -0.04 2.34 1.99 3hpeA1 GLU 65 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 3hpeA1 GLY 66 H -0.02 0.62 0.45 -0.55 8.43 8.94 3hpeA1 GLY 66 HA2 -0.04 0.08 0.73 -0.51 4.01 4.27 3hpeA1 GLY 66 HA3 -0.09 0.04 0.44 -0.51 4.01 3.89 3hpeA1 LYS 67 H 0.03 0.62 0.39 -0.55 8.42 8.91 3hpeA1 LYS 67 HA -0.02 0.32 1.09 -0.75 4.32 4.96 3hpeA1 LYS 67 HB2 0.00 -0.09 0.04 -0.04 1.87 1.78 3hpeA1 LYS 67 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 3hpeA1 LYS 67 HG2 -0.01 0.11 0.05 -0.04 1.46 1.57 3hpeA1 LYS 67 HG3 -0.01 -0.06 -0.32 -0.04 1.46 1.03 3hpeA1 LYS 67 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.50 3hpeA1 LYS 67 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 3hpeA1 LYS 67 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 3hpeA1 LYS 67 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 3hpeA1 ILE 68 H -0.10 0.60 0.35 -0.55 8.25 8.55 3hpeA1 ILE 68 HA 0.01 0.24 1.20 -0.75 4.18 4.87 3hpeA1 ILE 68 HB -0.58 0.02 -0.12 -0.04 1.89 1.18 3hpeA1 ILE 68 HG12 -0.26 0.02 0.01 -0.04 1.49 1.22 3hpeA1 ILE 68 HG13 -0.41 -0.15 0.05 -0.04 1.21 0.66 3hpeA1 ILE 68 HG23 -0.18 0.01 -0.07 -0.04 0.93 0.65 3hpeA1 ILE 68 HD13 -0.92 0.01 -0.10 -0.04 0.88 -0.17 3hpeA1 ASP 69 H 0.01 0.76 0.27 -0.55 8.40 8.89 3hpeA1 ASP 69 HA -0.04 0.24 0.99 -0.75 4.63 5.07 3hpeA1 ASP 69 HB2 0.01 0.05 0.17 -0.04 2.71 2.90 3hpeA1 ASP 69 HB3 0.00 -0.08 0.06 -0.04 2.70 2.65 3hpeA1 ILE 70 H -0.05 0.79 0.37 -0.55 8.25 8.82 3hpeA1 ILE 70 HA -0.09 0.00 0.08 -0.75 4.18 3.41 3hpeA1 ILE 70 HB -0.01 0.12 0.09 -0.04 1.89 2.05 3hpeA1 ILE 70 HG12 -0.10 -0.01 -0.18 -0.04 1.49 1.16 3hpeA1 ILE 70 HG13 0.03 0.21 -0.27 -0.04 1.21 1.14 3hpeA1 ILE 70 HG23 -0.25 -0.01 -0.08 -0.04 0.93 0.54 3hpeA1 ILE 70 HD13 -0.41 -0.03 -0.12 -0.04 0.88 0.28 3hpeA1 LYS 71 H 0.01 0.13 -0.25 -0.55 8.42 7.76 3hpeA1 LYS 71 HA 0.01 0.08 0.39 -0.75 4.32 4.04 3hpeA1 LYS 71 HB2 0.01 0.01 0.12 -0.04 1.87 1.96 3hpeA1 LYS 71 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 3hpeA1 LYS 71 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.40 3hpeA1 LYS 71 HG3 0.01 0.04 -0.23 -0.04 1.46 1.24 3hpeA1 LYS 71 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 3hpeA1 LYS 71 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3hpeA1 LYS 71 HE2 -0.00 -0.00 -0.08 -0.04 2.99 2.86 3hpeA1 LYS 71 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 3hpeA1 SER 72 H 0.08 0.47 -0.38 -0.55 8.46 8.08 3hpeA1 SER 72 HA -0.00 0.20 0.74 -0.75 4.49 4.67 3hpeA1 SER 72 HB2 0.02 -0.05 0.16 -0.04 3.95 4.03 3hpeA1 SER 72 HB3 0.03 0.00 0.06 -0.04 3.93 3.99 3hpeA1 ILE 73 H 0.02 0.36 -0.22 -0.55 8.25 7.86 3hpeA1 ILE 73 HA -0.67 0.10 0.66 -0.75 4.18 3.51 3hpeA1 ILE 73 HB -0.27 0.12 0.16 -0.04 1.89 1.86 3hpeA1 ILE 73 HG12 -0.19 -0.04 -0.16 -0.04 1.49 1.06 3hpeA1 ILE 73 HG13 -0.68 -0.02 0.02 -0.04 1.21 0.49 3hpeA1 ILE 73 HG23 -0.11 -0.01 -0.04 -0.04 0.93 0.73 3hpeA1 ILE 73 HD13 -0.43 -0.01 -0.08 -0.04 0.88 0.33 3hpeA1 ASN 74 H -0.27 0.40 0.39 -0.55 8.53 8.51 3hpeA1 ASN 74 HA -0.11 0.33 1.35 -0.75 4.76 5.57 3hpeA1 ASN 74 HB2 -0.14 0.16 -0.06 -0.04 2.88 2.80 3hpeA1 ASN 74 HB3 -0.21 -0.14 0.20 -0.04 2.79 2.60 3hpeA1 ASN 74 HD21 -0.07 -0.01 -0.00 -0.04 7.03 6.91 3hpeA1 ASN 74 HD22 -0.10 0.05 0.00 -0.04 7.74 7.65 3hpeA1 THR 75 H -0.20 -0.06 0.31 -0.55 8.28 7.79 3hpeA1 THR 75 HA -0.11 0.27 0.59 -0.75 4.39 4.38 3hpeA1 THR 75 HB -0.03 -0.08 -0.69 -0.04 4.32 3.48 3hpeA1 THR 75 HG23 -0.07 -0.00 -0.14 -0.04 1.22 0.97 3hpeA1 ARG 76 H -0.07 0.22 -0.58 -0.55 8.46 7.48 3hpeA1 ARG 76 HA -0.04 -0.03 0.27 -0.75 4.34 3.78 3hpeA1 ARG 76 HB2 -0.04 0.22 -0.14 -0.04 1.90 1.91 3hpeA1 ARG 76 HB3 -0.03 -0.03 0.18 -0.04 1.80 1.89 3hpeA1 ARG 76 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.59 3hpeA1 ARG 76 HG3 -0.05 -0.08 -0.12 -0.04 1.67 1.37 3hpeA1 ARG 76 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 3hpeA1 ARG 76 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 3hpeA1 ASN 77 H -0.04 0.23 -0.11 -0.55 8.53 8.07 3hpeA1 ASN 77 HA -0.03 0.04 0.57 -0.75 4.76 4.58 3hpeA1 ASN 77 HB2 -0.04 0.33 -0.10 -0.04 2.88 3.03 3hpeA1 ASN 77 HB3 -0.05 -0.01 -0.11 -0.04 2.79 2.58 3hpeA1 ASN 77 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 3hpeA1 ASN 77 HD22 -0.03 0.16 0.10 -0.04 7.74 7.93 3hpeA1 LYS 78 H -0.02 0.21 0.14 -0.55 8.42 8.20 3hpeA1 LYS 78 HA -0.02 0.14 0.45 -0.75 4.32 4.13 3hpeA1 LYS 78 HB2 -0.01 0.07 0.13 -0.04 1.87 2.01 3hpeA1 LYS 78 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.90 3hpeA1 LYS 78 HG2 0.00 -0.00 -0.18 -0.04 1.46 1.24 3hpeA1 LYS 78 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.44 3hpeA1 LYS 78 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 3hpeA1 LYS 78 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 3hpeA1 LYS 78 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 3hpeA1 LYS 78 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 3hpeA1 LYS 79 H -0.01 0.11 -0.04 -0.55 8.42 7.93 3hpeA1 LYS 79 HA 0.01 0.08 0.26 -0.75 4.32 3.91 3hpeA1 LYS 79 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 3hpeA1 LYS 79 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 3hpeA1 LYS 79 HG2 -0.00 0.02 -0.34 -0.04 1.46 1.09 3hpeA1 LYS 79 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.41 3hpeA1 LYS 79 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 3hpeA1 LYS 79 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 3hpeA1 LYS 79 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 3hpeA1 LYS 79 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.81 3hpeA1 ARG 80 H -0.02 0.08 -0.26 -0.55 8.46 7.71 3hpeA1 ARG 80 HA 0.02 0.05 0.31 -0.75 4.34 3.96 3hpeA1 ARG 80 HB2 -0.07 -0.02 0.03 -0.04 1.90 1.80 3hpeA1 ARG 80 HB3 -0.06 0.11 0.00 -0.04 1.80 1.80 3hpeA1 ARG 80 HG2 -0.13 0.03 -0.22 -0.04 1.67 1.31 3hpeA1 ARG 80 HG3 -0.15 -0.03 -0.04 -0.04 1.67 1.42 3hpeA1 ARG 80 HD2 -0.18 0.02 -0.08 -0.04 3.22 2.93 3hpeA1 ARG 80 HD3 -0.18 -0.02 -0.04 -0.04 3.22 2.93 3hpeA1 ASP 81 H -0.02 0.40 -0.25 -0.55 8.40 7.98 3hpeA1 ASP 81 HA -0.06 0.02 0.20 -0.75 4.63 4.03 3hpeA1 ASP 81 HB2 -0.03 -0.02 0.16 -0.04 2.71 2.79 3hpeA1 ASP 81 HB3 -0.04 0.06 0.01 -0.04 2.70 2.68 3hpeA1 ASP 82 H 0.02 0.66 0.02 -0.55 8.40 8.55 3hpeA1 ASP 82 HA 0.04 0.03 0.51 -0.75 4.63 4.46 3hpeA1 ASP 82 HB2 0.05 0.09 0.11 -0.04 2.71 2.92 3hpeA1 ASP 82 HB3 0.06 -0.06 -0.03 -0.04 2.70 2.63 3hpeA1 HIS 83 H 0.15 0.57 -0.07 -0.55 8.41 8.51 3hpeA1 HIS 83 HA 0.10 -0.05 0.54 -0.75 4.63 4.46 3hpeA1 HIS 83 HB2 0.04 0.06 0.13 -0.04 3.26 3.45 3hpeA1 HIS 83 HB3 -0.02 0.17 0.10 -0.04 3.20 3.41 3hpeA1 HIS 83 HD2 0.18 -0.07 0.07 -0.04 6.97 7.11 3hpeA1 HIS 83 HE1 0.37 0.00 -0.06 -0.04 7.75 8.02 3hpeA1 LEU 84 H -0.00 0.43 -0.34 -0.55 8.37 7.91 3hpeA1 LEU 84 HA -0.14 0.02 0.52 -0.75 4.35 4.00 3hpeA1 LEU 84 HB2 -0.06 0.18 0.14 -0.04 1.64 1.86 3hpeA1 LEU 84 HB3 0.06 -0.07 0.03 -0.04 1.64 1.62 3hpeA1 LEU 84 HG -0.31 0.19 -0.05 -0.04 1.64 1.43 3hpeA1 LEU 84 HD13 -0.13 -0.02 -0.17 -0.04 0.93 0.57 3hpeA1 LEU 84 HD23 -0.95 -0.02 -0.07 -0.04 0.89 -0.19 3hpeA1 LYS 85 H 0.09 0.40 -0.13 -0.55 8.42 8.23 3hpeA1 LYS 85 HA 0.18 0.05 0.55 -0.75 4.32 4.34 3hpeA1 LYS 85 HB2 0.07 0.08 0.13 -0.04 1.87 2.11 3hpeA1 LYS 85 HB3 0.07 -0.13 0.12 -0.04 1.79 1.82 3hpeA1 LYS 85 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 3hpeA1 LYS 85 HG3 0.02 0.29 0.13 -0.04 1.46 1.87 3hpeA1 LYS 85 HD2 0.03 -0.08 0.05 -0.04 1.69 1.65 3hpeA1 LYS 85 HD3 0.01 -0.03 0.09 -0.04 1.68 1.71 3hpeA1 LYS 85 HE2 -0.02 0.14 -0.01 -0.04 2.99 3.06 3hpeA1 LYS 85 HE3 -0.00 0.11 -0.30 -0.04 2.99 2.75 3hpeA1 THR 86 H 0.16 0.31 -0.29 -0.55 8.28 7.91 3hpeA1 THR 86 HA 0.14 0.03 0.52 -0.75 4.39 4.32 3hpeA1 THR 86 HB 0.22 0.39 0.16 -0.04 4.32 5.05 3hpeA1 THR 86 HG23 0.21 -0.06 -0.01 -0.04 1.22 1.32 3hpeA1 ALA 87 H 0.13 0.15 0.16 -0.55 8.40 8.29 3hpeA1 ALA 87 HA 0.17 0.13 0.49 -0.75 4.34 4.38 3hpeA1 ALA 87 HB3 0.10 0.02 0.09 -0.04 1.41 1.57 3hpeA1 GLU 88 H 0.13 -0.01 -0.34 -0.55 8.60 7.84 3hpeA1 GLU 88 HA -0.01 0.07 0.51 -0.75 4.29 4.11 3hpeA1 GLU 88 HB2 0.15 0.07 -0.01 -0.04 2.09 2.26 3hpeA1 GLU 88 HB3 0.12 -0.00 -0.03 -0.04 1.99 2.04 3hpeA1 GLU 88 HG2 0.10 0.02 0.00 -0.04 2.34 2.42 3hpeA1 GLU 88 HG3 0.16 -0.08 0.01 -0.04 2.34 2.38 3hpeA1 PHE 89 H 0.17 0.26 -0.38 -0.55 8.34 7.83 3hpeA1 PHE 89 HA -0.18 0.06 0.79 -0.75 4.62 4.53 3hpeA1 PHE 89 HB2 -0.06 0.11 0.23 -0.04 3.15 3.40 3hpeA1 PHE 89 HB3 -0.21 0.00 0.14 -0.04 3.06 2.95 3hpeA1 PHE 89 HD2 -0.39 0.07 -0.19 -0.04 7.28 6.73 3hpeA1 PHE 89 HE2 -0.80 -0.00 -0.11 -0.04 7.38 6.42 3hpeA1 PHE 89 HZ -1.42 -0.04 -0.08 -0.04 7.32 5.74 3hpeA1 PHE 90 H 0.39 0.65 0.26 -0.55 8.34 9.09 3hpeA1 PHE 90 HA 0.14 0.09 0.37 -0.75 4.62 4.46 3hpeA1 PHE 90 HB2 0.11 0.16 0.17 -0.04 3.15 3.54 3hpeA1 PHE 90 HB3 0.14 -0.03 -0.07 -0.04 3.06 3.06 3hpeA1 PHE 90 HD2 0.02 0.08 0.02 -0.04 7.28 7.35 3hpeA1 PHE 90 HE2 -0.14 -0.03 -0.07 -0.04 7.38 7.10 3hpeA1 PHE 90 HZ -0.07 -0.03 -0.10 -0.04 7.32 7.08 3hpeA1 ASP 91 H 0.28 0.53 -0.29 -0.55 8.40 8.38 3hpeA1 ASP 91 HA 0.20 -0.08 -0.04 -0.75 4.63 3.96 3hpeA1 ASP 91 HB2 0.36 0.14 -0.12 -0.04 2.71 3.06 3hpeA1 ASP 91 HB3 0.44 0.10 0.26 -0.04 2.70 3.45 3hpeA1 VAL 92 H 0.18 0.62 0.12 -0.55 8.24 8.62 3hpeA1 VAL 92 HA 0.15 0.27 0.04 -0.75 4.13 3.84 3hpeA1 VAL 92 HB 0.09 0.00 0.07 -0.04 2.12 2.24 3hpeA1 VAL 92 HG13 0.06 0.03 -0.01 -0.04 0.97 1.01 3hpeA1 VAL 92 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.92 3hpeA1 VAL 93 H 0.06 0.04 -0.29 -0.55 8.24 7.51 3hpeA1 VAL 93 HA 0.01 0.04 0.35 -0.75 4.13 3.77 3hpeA1 VAL 93 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 3hpeA1 VAL 93 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 3hpeA1 VAL 93 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 3hpeA1 LYS 94 H -0.04 0.25 -0.15 -0.55 8.42 7.92 3hpeA1 LYS 94 HA -0.25 0.07 0.60 -0.75 4.32 3.99 3hpeA1 LYS 94 HB2 -0.19 -0.12 0.08 -0.04 1.87 1.60 3hpeA1 LYS 94 HB3 -0.59 0.12 0.08 -0.04 1.79 1.36 3hpeA1 LYS 94 HG2 -1.02 0.03 0.00 -0.04 1.46 0.43 3hpeA1 LYS 94 HG3 -0.32 -0.04 0.07 -0.04 1.46 1.13 3hpeA1 LYS 94 HD2 -0.16 0.06 0.00 -0.04 1.69 1.55 3hpeA1 LYS 94 HD3 -0.17 -0.01 0.01 -0.04 1.68 1.47 3hpeA1 LYS 94 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 3hpeA1 LYS 94 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.84 3hpeA1 TYR 95 H 0.04 0.50 -0.17 -0.55 8.29 8.12 3hpeA1 TYR 95 HA 0.01 0.13 0.86 -0.75 4.56 4.81 3hpeA1 TYR 95 HB2 0.09 0.12 0.16 -0.04 3.06 3.39 3hpeA1 TYR 95 HB3 0.04 -0.09 0.11 -0.04 2.98 3.00 3hpeA1 TYR 95 HD2 -0.03 0.08 0.01 -0.04 7.15 7.16 3hpeA1 TYR 95 HE2 -0.21 -0.02 -0.04 -0.04 6.85 6.54 3hpeA1 PRO 96 HA 0.05 0.08 0.56 -0.51 4.44 4.62 3hpeA1 PRO 96 HB2 0.01 -0.06 0.02 -0.04 2.28 2.21 3hpeA1 PRO 96 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 3hpeA1 PRO 96 HG2 0.01 -0.03 0.05 -0.04 2.03 2.01 3hpeA1 PRO 96 HG3 -0.00 0.11 0.03 -0.04 2.03 2.12 3hpeA1 PRO 96 HD2 0.04 0.02 0.15 -0.04 3.68 3.85 3hpeA1 PRO 96 HD3 -0.02 0.29 -0.26 -0.04 3.65 3.62 3hpeA1 LYS 97 H 0.07 0.16 -0.22 -0.55 8.42 7.87 3hpeA1 LYS 97 HA -0.03 0.23 1.08 -0.75 4.32 4.85 3hpeA1 LYS 97 HB2 0.02 -0.03 0.02 -0.04 1.87 1.84 3hpeA1 LYS 97 HB3 -0.00 0.07 -0.05 -0.04 1.79 1.77 3hpeA1 LYS 97 HG2 -0.01 0.04 -0.11 -0.04 1.46 1.34 3hpeA1 LYS 97 HG3 0.00 -0.04 -0.15 -0.04 1.46 1.23 3hpeA1 LYS 97 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.56 3hpeA1 LYS 97 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.59 3hpeA1 LYS 97 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.83 3hpeA1 LYS 97 HE3 -0.01 0.03 -0.16 -0.04 2.99 2.81 3hpeA1 GLY 98 H -0.12 0.51 0.40 -0.55 8.43 8.68 3hpeA1 GLY 98 HA2 -0.03 0.31 0.78 -0.51 4.01 4.56 3hpeA1 GLY 98 HA3 -0.14 -0.03 0.44 -0.51 4.01 3.78 3hpeA1 SER 99 H -0.00 0.61 0.36 -0.55 8.46 8.88 3hpeA1 SER 99 HA 0.00 0.22 0.98 -0.75 4.49 4.94 3hpeA1 SER 99 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 3hpeA1 SER 99 HB3 -0.00 0.01 -0.10 -0.04 3.93 3.80 3hpeA1 PHE 100 H 0.08 0.66 0.34 -0.55 8.34 8.87 3hpeA1 PHE 100 HA 0.01 0.36 0.78 -0.75 4.62 5.01 3hpeA1 PHE 100 HB2 -0.02 0.02 -0.08 -0.04 3.15 3.03 3hpeA1 PHE 100 HB3 -0.08 -0.07 -0.01 -0.04 3.06 2.87 3hpeA1 PHE 100 HD2 -0.02 -0.04 -0.34 -0.04 7.28 6.84 3hpeA1 PHE 100 HE2 0.26 0.03 -0.31 -0.04 7.38 7.31 3hpeA1 PHE 100 HZ 0.17 0.06 -0.46 -0.04 7.32 7.05 3hpeA1 LYS 101 H -0.56 0.55 0.23 -0.55 8.42 8.08 3hpeA1 LYS 101 HA -0.16 0.16 1.14 -0.75 4.32 4.71 3hpeA1 LYS 101 HB2 -0.16 -0.03 0.08 -0.04 1.87 1.72 3hpeA1 LYS 101 HB3 -0.09 0.06 0.09 -0.04 1.79 1.80 3hpeA1 LYS 101 HG2 -0.12 -0.01 -0.13 -0.04 1.46 1.16 3hpeA1 LYS 101 HG3 -0.07 0.02 -0.04 -0.04 1.46 1.33 3hpeA1 LYS 101 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 3hpeA1 LYS 101 HD3 -0.06 0.10 -0.08 -0.04 1.68 1.60 3hpeA1 LYS 101 HE2 -0.03 -0.06 -0.16 -0.04 2.99 2.70 3hpeA1 LYS 101 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.85 3hpeA1 MET 102 H 0.06 0.82 0.34 -0.55 8.47 9.15 3hpeA1 MET 102 HA 0.04 0.07 0.65 -0.75 4.52 4.52 3hpeA1 MET 102 HB2 0.64 -0.04 0.04 -0.04 2.15 2.75 3hpeA1 MET 102 HB3 0.28 -0.08 0.12 -0.04 2.03 2.31 3hpeA1 MET 102 HG2 0.20 -0.10 -0.40 -0.04 2.63 2.29 3hpeA1 MET 102 HG3 0.32 0.12 -0.01 -0.04 2.56 2.95 3hpeA1 MET 102 HE3 0.12 -0.02 -0.50 -0.04 2.10 1.65 3hpeA1 THR 103 H 0.08 0.75 0.56 -0.55 8.28 9.13 3hpeA1 THR 103 HA 0.02 0.14 0.71 -0.75 4.39 4.51 3hpeA1 THR 103 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 3hpeA1 THR 103 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.02 3hpeA1 LYS 104 H 0.17 0.32 0.16 -0.55 8.42 8.51 3hpeA1 LYS 104 HA 0.10 0.08 0.60 -0.75 4.32 4.35 3hpeA1 LYS 104 HB2 -0.03 0.12 -0.26 -0.04 1.87 1.66 3hpeA1 LYS 104 HB3 -0.04 -0.10 -0.01 -0.04 1.79 1.60 3hpeA1 LYS 104 HG2 -0.02 -0.02 -0.22 -0.04 1.46 1.16 3hpeA1 LYS 104 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 3hpeA1 LYS 104 HD2 -0.12 0.02 -0.02 -0.04 1.69 1.53 3hpeA1 LYS 104 HD3 -0.40 -0.04 -0.06 -0.04 1.68 1.13 3hpeA1 LYS 104 HE2 -0.13 -0.02 -0.10 -0.04 2.99 2.70 3hpeA1 LYS 104 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.89 3hpeA1 TYR 105 H 0.21 0.24 0.19 -0.55 8.29 8.38 3hpeA1 TYR 105 HA 0.12 0.39 1.09 -0.75 4.56 5.41 3hpeA1 TYR 105 HB2 0.06 0.04 0.03 -0.04 3.06 3.14 3hpeA1 TYR 105 HB3 0.04 0.03 0.15 -0.04 2.98 3.17 3hpeA1 TYR 105 HD2 0.01 0.07 -0.03 -0.04 7.15 7.16 3hpeA1 TYR 105 HE2 -0.05 0.12 -0.13 -0.04 6.85 6.75 3hpeA1 GLU 106 H -0.44 0.51 0.14 -0.55 8.60 8.26 3hpeA1 GLU 106 HA -0.19 0.08 0.66 -0.75 4.29 4.09 3hpeA1 GLU 106 HB2 -0.05 0.01 0.02 -0.04 2.09 2.03 3hpeA1 GLU 106 HB3 -0.03 0.11 0.00 -0.04 1.99 2.03 3hpeA1 GLU 106 HG2 0.14 -0.03 -0.24 -0.04 2.34 2.17 3hpeA1 GLU 106 HG3 0.06 -0.02 0.13 -0.04 2.34 2.47 3hpeA1 ASP 107 H -0.27 0.19 0.12 -0.55 8.40 7.89 3hpeA1 ASP 107 HA -0.13 0.08 0.38 -0.75 4.63 4.21 3hpeA1 ASP 107 HB2 -0.09 0.09 -0.00 -0.04 2.71 2.67 3hpeA1 ASP 107 HB3 -0.06 0.04 0.15 -0.04 2.70 2.78 3hpeA1 GLY 108 H -0.61 0.06 -0.12 -0.55 8.43 7.21 3hpeA1 GLY 108 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 3hpeA1 GLY 108 HA3 -0.08 0.19 0.63 -0.51 4.01 4.24 3hpeA1 LYS 109 H -0.35 0.43 -0.41 -0.55 8.42 7.53 3hpeA1 LYS 109 HA -0.12 0.24 0.96 -0.75 4.32 4.64 3hpeA1 LYS 109 HB2 -0.12 0.12 0.16 -0.04 1.87 2.00 3hpeA1 LYS 109 HB3 -0.43 -0.06 -0.06 -0.04 1.79 1.20 3hpeA1 LYS 109 HG2 -0.13 0.00 -0.07 -0.04 1.46 1.22 3hpeA1 LYS 109 HG3 -0.10 0.08 -0.08 -0.04 1.46 1.32 3hpeA1 LYS 109 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3hpeA1 LYS 109 HD3 -0.13 -0.04 -0.05 -0.04 1.68 1.42 3hpeA1 LYS 109 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3hpeA1 LYS 109 HE3 -0.08 0.00 -0.05 -0.04 2.99 2.82 3hpeA1 ILE 110 H -0.03 0.86 0.30 -0.55 8.25 8.83 3hpeA1 ILE 110 HA 0.28 0.22 1.07 -0.75 4.18 5.00 3hpeA1 ILE 110 HB 0.06 -0.04 0.17 -0.04 1.89 2.04 3hpeA1 ILE 110 HG12 0.16 -0.00 -0.14 -0.04 1.49 1.46 3hpeA1 ILE 110 HG13 0.10 0.05 -0.20 -0.04 1.21 1.12 3hpeA1 ILE 110 HG23 0.39 -0.01 -0.20 -0.04 0.93 1.08 3hpeA1 ILE 110 HD13 -0.52 -0.02 -0.17 -0.04 0.88 0.14 3hpeA1 HIS 111 H 0.33 0.65 0.24 -0.55 8.41 9.09 3hpeA1 HIS 111 HA 0.15 0.18 0.93 -0.75 4.63 5.14 3hpeA1 HIS 111 HB2 0.07 -0.08 0.11 -0.04 3.26 3.33 3hpeA1 HIS 111 HB3 0.07 0.02 0.06 -0.04 3.20 3.30 3hpeA1 HIS 111 HD2 0.03 0.14 -0.18 -0.04 6.97 6.91 3hpeA1 HIS 111 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 3hpeA1 GLY 112 H 0.22 0.71 0.46 -0.55 8.43 9.27 3hpeA1 GLY 112 HA2 -0.09 0.04 0.81 -0.51 4.01 4.26 3hpeA1 GLY 112 HA3 -0.41 0.03 0.15 -0.51 4.01 3.27 3hpeA1 ASP 113 H -0.38 0.53 0.30 -0.55 8.40 8.30 3hpeA1 ASP 113 HA 0.00 0.18 0.76 -0.75 4.63 4.82 3hpeA1 ASP 113 HB2 -0.12 -0.02 0.18 -0.04 2.71 2.71 3hpeA1 ASP 113 HB3 -0.03 0.03 -0.08 -0.04 2.70 2.57 3hpeA1 LEU 114 H 0.15 0.60 0.32 -0.55 8.37 8.90 3hpeA1 LEU 114 HA 0.15 0.26 1.09 -0.75 4.35 5.10 3hpeA1 LEU 114 HB2 0.38 -0.06 -0.04 -0.04 1.64 1.89 3hpeA1 LEU 114 HB3 0.31 0.04 0.11 -0.04 1.64 2.06 3hpeA1 LEU 114 HG -0.07 0.02 -0.31 -0.04 1.64 1.24 3hpeA1 LEU 114 HD13 0.07 0.04 -0.05 -0.04 0.93 0.96 3hpeA1 LEU 114 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 3hpeA1 THR 115 H 0.07 0.69 0.37 -0.55 8.28 8.86 3hpeA1 THR 115 HA 0.18 0.49 1.26 -0.75 4.39 5.57 3hpeA1 THR 115 HB 0.04 -0.12 0.12 -0.04 4.32 4.32 3hpeA1 THR 115 HG23 0.05 -0.00 -0.33 -0.04 1.22 0.89 3hpeA1 LEU 116 H 0.17 0.78 0.31 -0.55 8.37 9.08 3hpeA1 LEU 116 HA 0.02 0.08 0.86 -0.75 4.35 4.56 3hpeA1 LEU 116 HB2 -0.44 0.00 -0.11 -0.04 1.64 1.05 3hpeA1 LEU 116 HB3 -0.13 0.08 -0.09 -0.04 1.64 1.46 3hpeA1 LEU 116 HG -0.02 0.02 -0.05 -0.04 1.64 1.55 3hpeA1 LEU 116 HD13 -0.11 0.00 -0.04 -0.04 0.93 0.74 3hpeA1 LEU 116 HD23 -0.58 -0.01 -0.15 -0.04 0.89 0.10 3hpeA1 HIS 117 H 0.08 0.20 0.18 -0.55 8.41 8.34 3hpeA1 HIS 117 HA -0.47 0.12 0.39 -0.75 4.63 3.92 3hpeA1 HIS 117 HB2 -0.12 -0.13 -0.11 -0.04 3.26 2.86 3hpeA1 HIS 117 HB3 -0.10 0.30 -0.01 -0.04 3.20 3.35 3hpeA1 HIS 117 HD2 -0.11 0.13 0.16 -0.04 6.97 7.10 3hpeA1 HIS 117 HE1 0.10 -0.09 -0.03 -0.04 7.75 7.68 3hpeA1 GLY 118 H -0.20 0.01 -0.34 -0.55 8.43 7.35 3hpeA1 GLY 118 HA2 -0.01 -0.05 0.24 -0.51 4.01 3.68 3hpeA1 GLY 118 HA3 -0.34 0.10 0.43 -0.51 4.01 3.69 3hpeA1 VAL 119 H 0.02 0.56 -0.31 -0.55 8.24 7.95 3hpeA1 VAL 119 HA 0.00 0.11 0.83 -0.75 4.13 4.33 3hpeA1 VAL 119 HB 0.18 0.00 0.11 -0.04 2.12 2.38 3hpeA1 VAL 119 HG13 -0.15 0.03 -0.07 -0.04 0.97 0.74 3hpeA1 VAL 119 HG23 0.02 0.04 -0.11 -0.04 0.95 0.86 3hpeA1 THR 120 H 0.01 0.22 0.18 -0.55 8.28 8.14 3hpeA1 THR 120 HA 0.16 0.44 0.94 -0.75 4.39 5.17 3hpeA1 THR 120 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 3hpeA1 THR 120 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 3hpeA1 LYS 121 H 0.18 0.54 0.33 -0.55 8.42 8.92 3hpeA1 LYS 121 HA -0.04 0.17 0.87 -0.75 4.32 4.57 3hpeA1 LYS 121 HB2 0.08 -0.07 -0.02 -0.04 1.87 1.82 3hpeA1 LYS 121 HB3 -0.06 0.10 0.03 -0.04 1.79 1.82 3hpeA1 LYS 121 HG2 -0.55 -0.02 -0.42 -0.04 1.46 0.44 3hpeA1 LYS 121 HG3 -1.04 -0.07 -0.14 -0.04 1.46 0.17 3hpeA1 LYS 121 HD2 -0.24 -0.07 0.03 -0.04 1.69 1.36 3hpeA1 LYS 121 HD3 -0.16 0.03 0.11 -0.04 1.68 1.63 3hpeA1 LYS 121 HE2 -0.25 0.02 -0.05 -0.04 2.99 2.67 3hpeA1 LYS 121 HE3 -0.37 0.19 0.02 -0.04 2.99 2.78 3hpeA1 PRO 122 HA 0.07 0.19 0.81 -0.51 4.44 5.01 3hpeA1 PRO 122 HB2 0.07 0.02 0.05 -0.04 2.28 2.38 3hpeA1 PRO 122 HB3 0.04 0.00 0.10 -0.04 2.02 2.11 3hpeA1 PRO 122 HG2 0.03 0.02 0.13 -0.04 2.03 2.17 3hpeA1 PRO 122 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 3hpeA1 PRO 122 HD2 -0.01 0.10 0.27 -0.04 3.68 4.00 3hpeA1 PRO 122 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 3hpeA1 VAL 123 H 0.16 0.78 0.53 -0.55 8.24 9.16 3hpeA1 VAL 123 HA 0.12 0.14 0.62 -0.75 4.13 4.26 3hpeA1 VAL 123 HB 0.15 -0.03 0.10 -0.04 2.12 2.30 3hpeA1 VAL 123 HG13 0.23 0.02 -0.21 -0.04 0.97 0.98 3hpeA1 VAL 123 HG23 0.30 -0.01 -0.23 -0.04 0.95 0.97 3hpeA1 VAL 124 H 0.08 0.24 0.18 -0.55 8.24 8.20 3hpeA1 VAL 124 HA 0.03 0.28 1.03 -0.75 4.13 4.72 3hpeA1 VAL 124 HB -0.03 -0.02 0.12 -0.04 2.12 2.14 3hpeA1 VAL 124 HG13 -0.28 0.00 -0.24 -0.04 0.97 0.41 3hpeA1 VAL 124 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 3hpeA1 LEU 125 H 0.04 0.63 0.25 -0.55 8.37 8.74 3hpeA1 LEU 125 HA -0.02 0.22 0.99 -0.75 4.35 4.79 3hpeA1 LEU 125 HB2 -0.07 -0.02 0.03 -0.04 1.64 1.54 3hpeA1 LEU 125 HB3 -0.07 0.00 -0.15 -0.04 1.64 1.38 3hpeA1 LEU 125 HG -0.10 -0.03 -0.25 -0.04 1.64 1.22 3hpeA1 LEU 125 HD13 -0.02 0.03 -0.36 -0.04 0.93 0.54 3hpeA1 LEU 125 HD23 -0.42 -0.01 -0.20 -0.04 0.89 0.22 3hpeA1 GLU 126 H -0.03 0.75 0.41 -0.55 8.60 9.19 3hpeA1 GLU 126 HA -0.05 0.17 0.79 -0.75 4.29 4.45 3hpeA1 GLU 126 HB2 -0.03 -0.02 0.19 -0.04 2.09 2.19 3hpeA1 GLU 126 HB3 -0.03 -0.03 0.25 -0.04 1.99 2.13 3hpeA1 GLU 126 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 3hpeA1 GLU 126 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 3hpeA1 ALA 127 H -0.02 0.70 0.46 -0.55 8.40 9.00 3hpeA1 ALA 127 HA -0.05 0.30 1.30 -0.75 4.34 5.14 3hpeA1 ALA 127 HB3 -0.03 -0.04 -0.08 -0.04 1.41 1.21 3hpeA1 LYS 128 H -0.05 0.64 0.36 -0.55 8.42 8.82 3hpeA1 LYS 128 HA -0.01 0.10 0.81 -0.75 4.32 4.47 3hpeA1 LYS 128 HB2 -0.02 0.04 -0.13 -0.04 1.87 1.72 3hpeA1 LYS 128 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.79 3hpeA1 LYS 128 HG2 -0.03 0.00 -0.33 -0.04 1.46 1.06 3hpeA1 LYS 128 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 3hpeA1 LYS 128 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 3hpeA1 LYS 128 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.56 3hpeA1 LYS 128 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 3hpeA1 LYS 128 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 3hpeA1 ILE 129 H -0.03 0.23 0.17 -0.55 8.25 8.08 3hpeA1 ILE 129 HA -0.09 0.29 1.02 -0.75 4.18 4.65 3hpeA1 ILE 129 HB -0.05 0.02 0.09 -0.04 1.89 1.90 3hpeA1 ILE 129 HG12 -0.07 -0.12 -0.24 -0.04 1.49 1.02 3hpeA1 ILE 129 HG13 -0.12 0.11 -0.13 -0.04 1.21 1.03 3hpeA1 ILE 129 HG23 -0.13 -0.01 -0.26 -0.04 0.93 0.50 3hpeA1 ILE 129 HD13 -0.21 -0.01 -0.15 -0.04 0.88 0.48 3hpeA1 GLN 130 H -0.09 0.64 0.35 -0.55 8.47 8.82 3hpeA1 GLN 130 HA -0.07 0.21 0.86 -0.75 4.36 4.60 3hpeA1 GLN 130 HB2 -0.10 -0.12 0.12 -0.04 2.15 2.02 3hpeA1 GLN 130 HB3 -0.08 0.02 0.01 -0.04 2.02 1.93 3hpeA1 GLN 130 HG2 -0.05 -0.03 -0.33 -0.04 2.40 1.95 3hpeA1 GLN 130 HG3 -0.04 -0.02 -0.05 -0.04 2.39 2.24 3hpeA1 GLN 130 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 3hpeA1 GLN 130 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.53 3hpeA1 ALA 131 H -0.10 0.41 0.12 -0.55 8.40 8.28 3hpeA1 ALA 131 HA -0.19 -0.02 0.53 -0.75 4.34 3.91 3hpeA1 ALA 131 HB3 -0.11 0.03 -0.10 -0.04 1.41 1.19 3hpeA1 PRO 132 HA -0.09 0.11 0.48 -0.51 4.44 4.43 3hpeA1 PRO 132 HB2 -0.04 0.05 -0.04 -0.04 2.28 2.21 3hpeA1 PRO 132 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3hpeA1 PRO 132 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 3hpeA1 PRO 132 HG3 -0.01 -0.01 0.01 -0.04 2.03 1.97 3hpeA1 PRO 132 HD2 -0.04 0.06 0.32 -0.04 3.68 3.97 3hpeA1 PRO 132 HD3 -0.03 0.15 0.19 -0.04 3.65 3.92 3hpeA1 LEU 133 H -0.32 0.68 0.37 -0.55 8.37 8.56 3hpeA1 LEU 133 HA -0.22 0.22 0.90 -0.75 4.35 4.49 3hpeA1 LEU 133 HB2 -1.59 -0.02 -0.16 -0.04 1.64 -0.17 3hpeA1 LEU 133 HB3 -0.82 0.01 -0.07 -0.04 1.64 0.72 3hpeA1 LEU 133 HG -0.43 -0.01 -0.16 -0.04 1.64 1.01 3hpeA1 LEU 133 HD13 -0.16 0.06 -0.16 -0.04 0.93 0.63 3hpeA1 LEU 133 HD23 -0.37 -0.14 -0.51 -0.04 0.89 -0.18 3hpeA1 GLN 134 H -0.02 0.21 0.08 -0.55 8.47 8.20 3hpeA1 GLN 134 HA 0.19 0.26 0.83 -0.75 4.36 4.89 3hpeA1 GLN 134 HB2 0.05 0.00 -0.17 -0.04 2.15 1.99 3hpeA1 GLN 134 HB3 0.07 -0.03 -0.03 -0.04 2.02 1.99 3hpeA1 GLN 134 HG2 0.10 0.03 -0.48 -0.04 2.40 2.01 3hpeA1 GLN 134 HG3 0.11 0.12 -0.37 -0.04 2.39 2.21 3hpeA1 GLN 134 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 3hpeA1 GLN 134 HE22 0.04 -0.04 -0.10 -0.04 7.69 7.55 3hpeA1 ASN 135 H 0.33 0.77 0.08 -0.55 8.53 9.16 3hpeA1 ASN 135 HA 0.15 0.11 0.46 -0.75 4.76 4.73 3hpeA1 ASN 135 HB2 0.05 0.09 0.05 -0.04 2.88 3.03 3hpeA1 ASN 135 HB3 0.19 -0.11 0.16 -0.04 2.79 2.99 3hpeA1 ASN 135 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 3hpeA1 ASN 135 HD22 0.12 0.07 -0.01 -0.04 7.74 7.88 3hpeA1 PRO 136 HA 0.07 0.13 0.27 -0.51 4.44 4.40 3hpeA1 PRO 136 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 3hpeA1 PRO 136 HB3 0.06 0.05 0.11 -0.04 2.02 2.19 3hpeA1 PRO 136 HG2 0.05 -0.01 0.06 -0.04 2.03 2.09 3hpeA1 PRO 136 HG3 0.07 0.06 0.09 -0.04 2.03 2.20 3hpeA1 PRO 136 HD2 0.08 0.00 0.24 -0.04 3.68 3.96 3hpeA1 PRO 136 HD3 0.16 0.37 0.31 -0.04 3.65 4.45 3hpeA1 MET 137 H 0.04 -0.04 -0.49 -0.55 8.47 7.43 3hpeA1 MET 137 HA 0.02 0.20 0.75 -0.75 4.52 4.73 3hpeA1 MET 137 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 3hpeA1 MET 137 HB3 0.00 0.03 0.04 -0.04 2.03 2.06 3hpeA1 MET 137 HG2 -0.00 0.00 -0.00 -0.04 2.63 2.59 3hpeA1 MET 137 HG3 0.01 0.05 0.02 -0.04 2.56 2.60 3hpeA1 MET 137 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 3hpeA1 ASN 138 H 0.03 0.03 0.03 -0.55 8.53 8.08 3hpeA1 ASN 138 HA 0.02 0.20 0.39 -0.75 4.76 4.61 3hpeA1 ASN 138 HB2 0.00 0.06 0.16 -0.04 2.88 3.06 3hpeA1 ASN 138 HB3 -0.01 0.00 0.07 -0.04 2.79 2.81 3hpeA1 ASN 138 HD21 -0.12 0.01 0.01 -0.04 7.03 6.89 3hpeA1 ASN 138 HD22 -0.08 0.03 0.03 -0.04 7.74 7.68 3hpeA1 LYS 139 H 0.06 0.26 -0.55 -0.55 8.42 7.63 3hpeA1 LYS 139 HA 0.08 0.13 0.18 -0.75 4.32 3.95 3hpeA1 LYS 139 HB2 0.04 0.13 0.06 -0.04 1.87 2.06 3hpeA1 LYS 139 HB3 0.05 -0.05 0.14 -0.04 1.79 1.88 3hpeA1 LYS 139 HG2 0.03 0.05 -0.25 -0.04 1.46 1.25 3hpeA1 LYS 139 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.35 3hpeA1 LYS 139 HD2 0.04 -0.06 -0.05 -0.04 1.69 1.59 3hpeA1 LYS 139 HD3 0.05 0.07 -0.16 -0.04 1.68 1.59 3hpeA1 LYS 139 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3hpeA1 LYS 139 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.88 3hpeA1 LYS 140 H 0.14 -0.08 -0.40 -0.55 8.42 7.53 3hpeA1 LYS 140 HA 0.13 0.17 0.57 -0.75 4.32 4.43 3hpeA1 LYS 140 HB2 0.23 -0.12 0.03 -0.04 1.87 1.97 3hpeA1 LYS 140 HB3 0.33 0.10 0.03 -0.04 1.79 2.20 3hpeA1 LYS 140 HG2 0.09 0.04 0.03 -0.04 1.46 1.58 3hpeA1 LYS 140 HG3 0.08 0.09 -0.10 -0.04 1.46 1.49 3hpeA1 LYS 140 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 3hpeA1 LYS 140 HD3 0.01 -0.11 0.00 -0.04 1.68 1.55 3hpeA1 LYS 140 HE2 0.01 0.03 0.01 -0.04 2.99 3.01 3hpeA1 LYS 140 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 3hpeA1 GLU 141 H 0.14 0.16 0.24 -0.55 8.60 8.59 3hpeA1 GLU 141 HA 0.12 0.27 0.73 -0.75 4.29 4.65 3hpeA1 GLU 141 HB2 0.05 0.02 0.14 -0.04 2.09 2.27 3hpeA1 GLU 141 HB3 0.06 -0.03 0.22 -0.04 1.99 2.20 3hpeA1 GLU 141 HG2 0.09 -0.05 -0.28 -0.04 2.34 2.06 3hpeA1 GLU 141 HG3 0.01 0.06 0.12 -0.04 2.34 2.50 3hpeA1 PHE 142 H -0.03 0.67 0.37 -0.55 8.34 8.80 3hpeA1 PHE 142 HA -0.10 0.12 0.83 -0.75 4.62 4.72 3hpeA1 PHE 142 HB2 -0.70 0.04 0.02 -0.04 3.15 2.47 3hpeA1 PHE 142 HB3 -1.53 -0.01 -0.27 -0.04 3.06 1.21 3hpeA1 PHE 142 HD2 -0.17 0.10 -0.22 -0.04 7.28 6.95 3hpeA1 PHE 142 HE2 -0.02 0.03 -0.51 -0.04 7.38 6.84 3hpeA1 PHE 142 HZ -0.01 0.03 -0.16 -0.04 7.32 7.13 3hpeA1 MET 143 H 0.07 0.49 0.34 -0.55 8.47 8.81 3hpeA1 MET 143 HA -0.31 0.18 0.76 -0.75 4.52 4.39 3hpeA1 MET 143 HB2 -0.26 0.08 0.04 -0.04 2.15 1.97 3hpeA1 MET 143 HB3 -0.36 -0.03 -0.17 -0.04 2.03 1.44 3hpeA1 MET 143 HG2 -0.31 -0.09 -0.12 -0.04 2.63 2.06 3hpeA1 MET 143 HG3 -0.22 0.03 -0.54 -0.04 2.56 1.78 3hpeA1 MET 143 HE3 -0.23 -0.00 -0.25 -0.04 2.10 1.58 3hpeA1 VAL 144 H -0.15 0.55 0.31 -0.55 8.24 8.40 3hpeA1 VAL 144 HA 0.06 0.31 1.10 -0.75 4.13 4.85 3hpeA1 VAL 144 HB -0.02 -0.07 0.16 -0.04 2.12 2.15 3hpeA1 VAL 144 HG13 0.04 0.02 -0.11 -0.04 0.97 0.89 3hpeA1 VAL 144 HG23 0.13 -0.01 -0.01 -0.04 0.95 1.01 3hpeA1 LEU 145 H 0.01 0.53 0.18 -0.55 8.37 8.55 3hpeA1 LEU 145 HA -0.08 0.27 0.95 -0.75 4.35 4.74 3hpeA1 LEU 145 HB2 -0.10 -0.03 -0.13 -0.04 1.64 1.33 3hpeA1 LEU 145 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 3hpeA1 LEU 145 HG -0.19 0.06 -0.07 -0.04 1.64 1.40 3hpeA1 LEU 145 HD13 -0.27 -0.01 -0.16 -0.04 0.93 0.44 3hpeA1 LEU 145 HD23 -0.25 0.01 -0.32 -0.04 0.89 0.28 3hpeA1 GLN 146 H -0.05 0.71 0.32 -0.55 8.47 8.90 3hpeA1 GLN 146 HA 0.00 0.31 1.12 -0.75 4.36 5.03 3hpeA1 GLN 146 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.17 3hpeA1 GLN 146 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 3hpeA1 GLN 146 HG2 0.02 -0.01 -0.10 -0.04 2.40 2.26 3hpeA1 GLN 146 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.19 3hpeA1 GLN 146 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 3hpeA1 GLN 146 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 3hpeA1 ALA 147 H -0.01 0.66 0.41 -0.55 8.40 8.91 3hpeA1 ALA 147 HA -0.05 0.39 1.10 -0.75 4.34 5.03 3hpeA1 ALA 147 HB3 -0.09 -0.03 -0.14 -0.04 1.41 1.11 3hpeA1 GLU 148 H -0.03 0.68 0.39 -0.55 8.60 9.09 3hpeA1 GLU 148 HA -0.00 0.40 1.15 -0.75 4.29 5.08 3hpeA1 GLU 148 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.13 3hpeA1 GLU 148 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 3hpeA1 GLU 148 HG2 -0.01 0.04 0.07 -0.04 2.34 2.41 3hpeA1 GLU 148 HG3 -0.01 -0.05 -0.44 -0.04 2.34 1.80 3hpeA1 GLY 149 H 0.01 0.66 0.45 -0.55 8.43 9.01 3hpeA1 GLY 149 HA2 0.01 0.16 0.85 -0.51 4.01 4.51 3hpeA1 GLY 149 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 3hpeA1 LYS 150 H 0.04 0.33 0.29 -0.55 8.42 8.52 3hpeA1 LYS 150 HA 0.05 0.35 0.81 -0.75 4.32 4.77 3hpeA1 LYS 150 HB2 0.04 -0.02 -0.00 -0.04 1.87 1.85 3hpeA1 LYS 150 HB3 0.03 0.02 -0.05 -0.04 1.79 1.76 3hpeA1 LYS 150 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.42 3hpeA1 LYS 150 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 3hpeA1 LYS 150 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 3hpeA1 LYS 150 HD3 0.03 0.00 -0.06 -0.04 1.68 1.61 3hpeA1 LYS 150 HE2 0.04 -0.00 -0.19 -0.04 2.99 2.79 3hpeA1 LYS 150 HE3 0.04 0.03 -0.28 -0.04 2.99 2.75 3hpeA1 ILE 151 H 0.06 0.55 0.37 -0.55 8.25 8.68 3hpeA1 ILE 151 HA 0.13 0.17 0.82 -0.75 4.18 4.55 3hpeA1 ILE 151 HB 0.31 0.05 -0.03 -0.04 1.89 2.19 3hpeA1 ILE 151 HG12 0.02 0.01 -0.13 -0.04 1.49 1.35 3hpeA1 ILE 151 HG13 0.05 -0.07 -0.05 -0.04 1.21 1.10 3hpeA1 ILE 151 HG23 0.12 -0.00 -0.21 -0.04 0.93 0.80 3hpeA1 ILE 151 HD13 -0.20 0.01 -0.22 -0.04 0.88 0.44 3hpeA1 ASN 152 H 0.15 0.20 0.14 -0.55 8.53 8.47 3hpeA1 ASN 152 HA 0.07 0.33 0.94 -0.75 4.76 5.35 3hpeA1 ASN 152 HB2 0.05 0.04 0.07 -0.04 2.88 3.01 3hpeA1 ASN 152 HB3 0.06 -0.04 0.18 -0.04 2.79 2.95 3hpeA1 ASN 152 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 3hpeA1 ASN 152 HD22 0.02 0.04 -0.00 -0.04 7.74 7.76 3hpeA1 ARG 153 H 0.06 0.73 0.23 -0.55 8.46 8.92 3hpeA1 ARG 153 HA 0.08 0.02 0.32 -0.75 4.34 4.00 3hpeA1 ARG 153 HB2 -0.08 0.03 0.05 -0.04 1.90 1.86 3hpeA1 ARG 153 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.76 3hpeA1 ARG 153 HG2 0.03 0.14 0.22 -0.04 1.67 2.02 3hpeA1 ARG 153 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 3hpeA1 ARG 153 HD2 0.05 0.00 -0.07 -0.04 3.22 3.16 3hpeA1 ARG 153 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.08 3hpeA1 LYS 154 H 0.04 0.10 -0.24 -0.55 8.42 7.77 3hpeA1 LYS 154 HA -0.02 0.07 0.30 -0.75 4.32 3.92 3hpeA1 LYS 154 HB2 0.01 -0.05 0.04 -0.04 1.87 1.82 3hpeA1 LYS 154 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 3hpeA1 LYS 154 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.23 3hpeA1 LYS 154 HG3 0.01 0.02 -0.03 -0.04 1.46 1.41 3hpeA1 LYS 154 HD2 0.01 -0.10 0.02 -0.04 1.69 1.57 3hpeA1 LYS 154 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 3hpeA1 LYS 154 HE2 0.01 0.09 -0.09 -0.04 2.99 2.95 3hpeA1 LYS 154 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3hpeA1 ASP 155 H 0.05 0.28 -0.27 -0.55 8.40 7.91 3hpeA1 ASP 155 HA -0.11 0.07 0.48 -0.75 4.63 4.31 3hpeA1 ASP 155 HB2 -0.08 0.17 0.13 -0.04 2.71 2.89 3hpeA1 ASP 155 HB3 -0.38 0.03 0.04 -0.04 2.70 2.35 3hpeA1 PHE 156 H 0.21 0.30 -0.40 -0.55 8.34 7.90 3hpeA1 PHE 156 HA -0.02 0.17 0.71 -0.75 4.62 4.73 3hpeA1 PHE 156 HB2 -0.08 0.05 0.03 -0.04 3.15 3.11 3hpeA1 PHE 156 HB3 -0.03 0.10 0.05 -0.04 3.06 3.14 3hpeA1 PHE 156 HD2 -0.01 0.17 -0.02 -0.04 7.28 7.38 3hpeA1 PHE 156 HE2 0.02 0.05 -0.09 -0.04 7.38 7.32 3hpeA1 PHE 156 HZ 0.05 -0.01 -0.10 -0.04 7.32 7.21 3hpeA1 GLY 157 H -0.01 0.35 -0.49 -0.55 8.43 7.74 3hpeA1 GLY 157 HA2 -0.05 -0.03 0.26 -0.51 4.01 3.68 3hpeA1 GLY 157 HA3 0.01 0.07 0.44 -0.51 4.01 4.02 3hpeA1 ILE 158 H -0.10 0.39 -0.26 -0.55 8.25 7.73 3hpeA1 ILE 158 HA -0.52 0.31 0.75 -0.75 4.18 3.97 3hpeA1 ILE 158 HB -0.22 -0.04 0.04 -0.04 1.89 1.63 3hpeA1 ILE 158 HG12 -0.57 0.11 -0.18 -0.04 1.49 0.80 3hpeA1 ILE 158 HG13 -0.28 0.15 -0.36 -0.04 1.21 0.67 3hpeA1 ILE 158 HG23 -0.45 -0.03 -0.23 -0.04 0.93 0.17 3hpeA1 ILE 158 HD13 -0.40 -0.05 -0.12 -0.04 0.88 0.26 3hpeA1 GLY 159 H -0.32 0.35 0.11 -0.55 8.43 8.03 3hpeA1 GLY 159 HA2 -0.44 0.32 0.44 -0.51 4.01 3.83 3hpeA1 GLY 159 HA3 -0.42 0.04 0.40 -0.51 4.01 3.52 3hpeA1 LYS 160 H -0.13 0.23 -0.07 -0.55 8.42 7.89 3hpeA1 LYS 160 HA -0.05 0.07 0.19 -0.75 4.32 3.78 3hpeA1 LYS 160 HB2 -0.07 0.01 0.05 -0.04 1.87 1.82 3hpeA1 LYS 160 HB3 -0.05 -0.01 -0.03 -0.04 1.79 1.65 3hpeA1 LYS 160 HG2 -0.04 -0.01 0.00 -0.04 1.46 1.37 3hpeA1 LYS 160 HG3 -0.06 0.02 -0.06 -0.04 1.46 1.32 3hpeA1 LYS 160 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.61 3hpeA1 LYS 160 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 3hpeA1 LYS 160 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 3hpeA1 LYS 160 HE3 -0.02 0.03 0.04 -0.04 2.99 2.99 3hpeA1 THR 161 H -0.14 0.08 -0.48 -0.55 8.28 7.18 3hpeA1 THR 161 HA -0.16 0.11 0.42 -0.75 4.39 4.01 3hpeA1 THR 161 HB -0.31 -0.02 0.08 -0.04 4.32 4.03 3hpeA1 THR 161 HG23 -0.12 -0.00 -0.03 -0.04 1.22 1.02 3hpeA1 PHE 162 H 0.01 0.56 -0.25 -0.55 8.34 8.11 3hpeA1 PHE 162 HA 0.00 0.04 0.87 -0.75 4.62 4.78 3hpeA1 PHE 162 HB2 -0.06 0.19 0.16 -0.04 3.15 3.40 3hpeA1 PHE 162 HB3 0.08 -0.05 0.02 -0.04 3.06 3.06 3hpeA1 PHE 162 HD2 -0.24 -0.00 -0.01 -0.04 7.28 6.99 3hpeA1 PHE 162 HE2 -0.16 0.00 -0.06 -0.04 7.38 7.12 3hpeA1 PHE 162 HZ 0.24 -0.03 -0.07 -0.04 7.32 7.42 3hpeA1 SER 163 H 0.08 0.11 0.15 -0.55 8.46 8.25 3hpeA1 SER 163 HA 0.04 0.17 0.51 -0.75 4.49 4.46 3hpeA1 SER 163 HB2 0.02 0.11 0.10 -0.04 3.95 4.14 3hpeA1 SER 163 HB3 0.05 0.04 0.14 -0.04 3.93 4.12 3hpeA1 ASP 164 H 0.03 0.16 0.17 -0.55 8.40 8.21 3hpeA1 ASP 164 HA 0.04 0.38 0.26 -0.75 4.63 4.56 3hpeA1 ASP 164 HB2 0.02 0.05 0.17 -0.04 2.71 2.91 3hpeA1 ASP 164 HB3 0.01 0.01 0.06 -0.04 2.70 2.73 3hpeA1 ALA 165 H 0.04 0.04 -0.37 -0.55 8.40 7.56 3hpeA1 ALA 165 HA -0.01 0.10 0.39 -0.75 4.34 4.07 3hpeA1 ALA 165 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 3hpeA1 VAL 166 H 0.10 0.42 -0.40 -0.55 8.24 7.81 3hpeA1 VAL 166 HA 0.25 0.11 0.90 -0.75 4.13 4.63 3hpeA1 VAL 166 HB 0.22 0.06 0.10 -0.04 2.12 2.46 3hpeA1 VAL 166 HG13 0.18 0.00 -0.05 -0.04 0.97 1.07 3hpeA1 VAL 166 HG23 0.22 -0.02 -0.07 -0.04 0.95 1.04 3hpeA1 VAL 167 H 0.13 0.48 0.03 -0.55 8.24 8.32 3hpeA1 VAL 167 HA 0.05 0.25 0.89 -0.75 4.13 4.57 3hpeA1 VAL 167 HB 0.14 0.03 0.03 -0.04 2.12 2.28 3hpeA1 VAL 167 HG13 0.03 0.04 -0.11 -0.04 0.97 0.90 3hpeA1 VAL 167 HG23 0.05 -0.03 -0.16 -0.04 0.95 0.77 3hpeA1 GLY 168 H 0.03 0.66 0.13 -0.55 8.43 8.71 3hpeA1 GLY 168 HA2 0.02 0.03 0.50 -0.51 4.01 4.04 3hpeA1 GLY 168 HA3 0.02 -0.07 0.43 -0.51 4.01 3.88 3hpeA1 ASP 169 H 0.02 0.06 0.27 -0.55 8.40 8.21 3hpeA1 ASP 169 HA 0.04 0.15 0.59 -0.75 4.63 4.65 3hpeA1 ASP 169 HB2 0.02 -0.02 0.18 -0.04 2.71 2.85 3hpeA1 ASP 169 HB3 0.03 -0.09 0.09 -0.04 2.70 2.69 3hpeA1 GLU 170 H 0.03 0.00 -0.07 -0.55 8.60 8.01 3hpeA1 GLU 170 HA 0.05 0.21 0.63 -0.75 4.29 4.42 3hpeA1 GLU 170 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 3hpeA1 GLU 170 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 3hpeA1 GLU 170 HG2 0.04 0.03 -0.34 -0.04 2.34 2.03 3hpeA1 GLU 170 HG3 0.04 0.02 -0.08 -0.04 2.34 2.27 3hpeA1 VAL 171 H 0.06 0.70 0.41 -0.55 8.24 8.86 3hpeA1 VAL 171 HA 0.08 0.29 1.10 -0.75 4.13 4.84 3hpeA1 VAL 171 HB 0.04 -0.08 0.04 -0.04 2.12 2.08 3hpeA1 VAL 171 HG13 0.09 0.00 -0.23 -0.04 0.97 0.79 3hpeA1 VAL 171 HG23 0.02 0.02 -0.23 -0.04 0.95 0.71 3hpeA1 LYS 172 H 0.09 0.52 0.32 -0.55 8.42 8.80 3hpeA1 LYS 172 HA 0.06 0.23 1.03 -0.75 4.32 4.89 3hpeA1 LYS 172 HB2 0.04 -0.03 0.12 -0.04 1.87 1.95 3hpeA1 LYS 172 HB3 0.06 -0.03 0.19 -0.04 1.79 1.96 3hpeA1 LYS 172 HG2 0.04 -0.01 -0.24 -0.04 1.46 1.21 3hpeA1 LYS 172 HG3 0.02 0.09 0.05 -0.04 1.46 1.58 3hpeA1 LYS 172 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 3hpeA1 LYS 172 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 3hpeA1 LYS 172 HE2 -0.03 -0.02 -0.13 -0.04 2.99 2.77 3hpeA1 LYS 172 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 3hpeA1 ILE 173 H 0.06 0.69 0.34 -0.55 8.25 8.78 3hpeA1 ILE 173 HA 0.16 0.26 0.93 -0.75 4.18 4.77 3hpeA1 ILE 173 HB 0.02 -0.17 0.07 -0.04 1.89 1.77 3hpeA1 ILE 173 HG12 0.03 -0.05 -0.21 -0.04 1.49 1.22 3hpeA1 ILE 173 HG13 0.01 -0.01 -0.16 -0.04 1.21 1.02 3hpeA1 ILE 173 HG23 0.02 0.00 -0.22 -0.04 0.93 0.69 3hpeA1 ILE 173 HD13 0.08 -0.03 -0.42 -0.04 0.88 0.46 3hpeA1 GLU 174 H 0.16 0.64 0.24 -0.55 8.60 9.10 3hpeA1 GLU 174 HA 0.04 0.36 1.04 -0.75 4.29 4.97 3hpeA1 GLU 174 HB2 0.07 -0.06 -0.03 -0.04 2.09 2.03 3hpeA1 GLU 174 HB3 0.01 0.07 0.10 -0.04 1.99 2.13 3hpeA1 GLU 174 HG2 0.01 0.06 -0.25 -0.04 2.34 2.11 3hpeA1 GLU 174 HG3 0.07 -0.05 -0.34 -0.04 2.34 1.98 3hpeA1 LEU 175 H 0.03 0.86 0.38 -0.55 8.37 9.10 3hpeA1 LEU 175 HA 0.03 0.23 1.07 -0.75 4.35 4.93 3hpeA1 LEU 175 HB2 0.03 -0.10 0.08 -0.04 1.64 1.60 3hpeA1 LEU 175 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 3hpeA1 LEU 175 HG -0.01 0.00 -0.19 -0.04 1.64 1.40 3hpeA1 LEU 175 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.74 3hpeA1 LEU 175 HD23 -0.06 0.02 -0.20 -0.04 0.89 0.60 3hpeA1 LYS 176 H 0.08 0.73 0.28 -0.55 8.42 8.96 3hpeA1 LYS 176 HA 0.06 0.16 0.99 -0.75 4.32 4.78 3hpeA1 LYS 176 HB2 0.22 -0.04 0.13 -0.04 1.87 2.15 3hpeA1 LYS 176 HB3 0.11 0.04 0.04 -0.04 1.79 1.93 3hpeA1 LYS 176 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 3hpeA1 LYS 176 HG3 0.09 -0.06 -0.52 -0.04 1.46 0.93 3hpeA1 LYS 176 HD2 0.08 -0.02 -0.11 -0.04 1.69 1.60 3hpeA1 LYS 176 HD3 0.00 0.01 -0.08 -0.04 1.68 1.58 3hpeA1 LYS 176 HE2 -0.10 -0.02 -0.17 -0.04 2.99 2.67 3hpeA1 LYS 176 HE3 -0.30 -0.01 -0.11 -0.04 2.99 2.53 3hpeA1 LEU 177 H 0.06 0.88 0.34 -0.55 8.37 9.11 3hpeA1 LEU 177 HA 0.14 0.11 1.06 -0.75 4.35 4.91 3hpeA1 LEU 177 HB2 0.10 -0.04 0.05 -0.04 1.64 1.71 3hpeA1 LEU 177 HB3 0.15 -0.02 -0.07 -0.04 1.64 1.67 3hpeA1 LEU 177 HG 0.08 -0.01 -0.28 -0.04 1.64 1.40 3hpeA1 LEU 177 HD13 0.25 -0.01 -0.18 -0.04 0.93 0.95 3hpeA1 LEU 177 HD23 0.04 0.01 -0.23 -0.04 0.89 0.68 3hpeA1 GLU 178 H 0.15 0.25 0.16 -0.55 8.60 8.62 3hpeA1 GLU 178 HA 0.16 0.30 0.93 -0.75 4.29 4.93 3hpeA1 GLU 178 HB2 0.15 -0.06 0.11 -0.04 2.09 2.24 3hpeA1 GLU 178 HB3 0.11 -0.02 0.04 -0.04 1.99 2.08 3hpeA1 GLU 178 HG2 0.15 0.03 -0.02 -0.04 2.34 2.46 3hpeA1 GLU 178 HG3 0.12 0.22 -0.10 -0.04 2.34 2.54 3hpeA1 ALA 179 H 0.13 0.72 0.25 -0.55 8.40 8.96 3hpeA1 ALA 179 HA 0.26 0.15 0.95 -0.75 4.34 4.96 3hpeA1 ALA 179 HB3 0.11 -0.01 -0.30 -0.04 1.41 1.17 3hpeA1 TYR 180 H 0.47 0.69 0.31 -0.55 8.29 9.21 3hpeA1 TYR 180 HA 0.30 0.17 1.08 -0.75 4.56 5.35 3hpeA1 TYR 180 HB2 0.08 -0.01 0.20 -0.04 3.06 3.29 3hpeA1 TYR 180 HB3 0.08 0.14 0.07 -0.04 2.98 3.22 3hpeA1 TYR 180 HD2 0.08 0.02 -0.11 -0.04 7.15 7.10 3hpeA1 TYR 180 HE2 -0.10 -0.04 -0.13 -0.04 6.85 6.54 3hpeA1 ALA 181 H 0.11 0.36 0.15 -0.55 8.40 8.47 3hpeA1 ALA 181 HA -0.80 0.18 0.29 -0.75 4.34 3.26 3hpeA1 ALA 181 HB3 -0.21 0.01 0.07 -0.04 1.41 1.24