============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 21 1.040 3.598 0.330 27.957 -99.200 -91.000 TRP6 21 1.020 1.834 1.074 29.344 -99.200 -91.000 PHE 46 1.000 -4.487 16.000 29.842 -99.200 -91.000 PHE 49 1.000 4.319 14.975 32.872 -99.200 -91.000 PHE 52 1.000 0.238 13.167 29.524 -99.200 -91.000 TRP 57 1.040 -0.316 6.171 35.476 -99.200 -91.000 TRP6 57 1.020 0.750 4.418 34.285 -99.200 -91.000 TYR 82 0.840 -4.835 6.873 43.590 -99.200 -91.000 PHE 85 1.000 1.698 0.583 44.752 -99.200 -91.000 TYR 98 0.840 5.487 0.248 36.217 -99.200 -91.000 HIS 101 0.900 13.319 10.120 31.296 -99.200 -91.000 HIS 102 0.900 8.558 15.292 30.648 -99.200 -91.000 TYR 113 0.840 1.174 19.463 29.504 -99.200 -91.000 HIS 126 0.900 12.413 9.246 36.053 -99.200 -91.000 HIS 130 0.900 16.418 12.264 34.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fr2B1 GLU 2 HA 0.00 -0.02 0.17 -0.75 4.29 3.69 1fr2B1 GLU 2 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1fr2B1 GLU 2 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1fr2B1 GLU 2 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.21 1fr2B1 GLU 2 HG3 0.00 0.00 0.05 -0.04 2.34 2.36 1fr2B1 SER 3 H 0.01 0.30 0.12 -0.55 8.46 8.35 1fr2B1 SER 3 HA -0.01 0.16 0.57 -0.75 4.49 4.46 1fr2B1 SER 3 HB2 0.00 0.14 -0.01 -0.04 3.95 4.04 1fr2B1 SER 3 HB3 0.02 -0.01 0.04 -0.04 3.93 3.93 1fr2B1 LYS 4 H -0.04 0.20 0.13 -0.55 8.42 8.16 1fr2B1 LYS 4 HA -0.01 0.16 0.43 -0.75 4.32 4.14 1fr2B1 LYS 4 HB2 -0.05 0.05 0.10 -0.04 1.87 1.93 1fr2B1 LYS 4 HB3 -0.10 -0.03 0.06 -0.04 1.79 1.69 1fr2B1 LYS 4 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.29 1fr2B1 LYS 4 HG3 -0.03 0.02 0.10 -0.04 1.46 1.51 1fr2B1 LYS 4 HD2 -0.05 0.01 0.01 -0.04 1.69 1.62 1fr2B1 LYS 4 HD3 -0.10 0.04 -0.00 -0.04 1.68 1.58 1fr2B1 LYS 4 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 1fr2B1 LYS 4 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.92 1fr2B1 ARG 5 H -0.05 0.05 -0.20 -0.55 8.46 7.70 1fr2B1 ARG 5 HA -0.11 0.19 0.55 -0.75 4.34 4.21 1fr2B1 ARG 5 HB2 0.03 -0.07 0.17 -0.04 1.90 1.99 1fr2B1 ARG 5 HB3 -0.19 0.04 0.09 -0.04 1.80 1.70 1fr2B1 ARG 5 HG2 -0.01 -0.07 -0.02 -0.04 1.67 1.53 1fr2B1 ARG 5 HG3 0.07 -0.01 -0.15 -0.04 1.67 1.55 1fr2B1 ARG 5 HD2 0.02 0.04 -0.01 -0.04 3.22 3.24 1fr2B1 ARG 5 HD3 0.07 0.01 -0.00 -0.04 3.22 3.25 1fr2B1 ASN 6 H 0.04 0.40 -0.54 -0.55 8.53 7.88 1fr2B1 ASN 6 HA 0.13 0.03 0.97 -0.75 4.76 5.14 1fr2B1 ASN 6 HB2 0.05 0.15 0.13 -0.04 2.88 3.16 1fr2B1 ASN 6 HB3 0.07 0.03 0.21 -0.04 2.79 3.05 1fr2B1 ASN 6 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.99 1fr2B1 ASN 6 HD22 0.04 0.02 0.03 -0.04 7.74 7.78 1fr2B1 LYS 7 H 0.09 0.25 -0.24 -0.55 8.42 7.96 1fr2B1 LYS 7 HA 0.08 0.14 0.82 -0.75 4.32 4.62 1fr2B1 LYS 7 HB2 0.05 -0.07 0.10 -0.04 1.87 1.92 1fr2B1 LYS 7 HB3 0.09 0.03 0.11 -0.04 1.79 1.99 1fr2B1 LYS 7 HG2 0.05 -0.02 0.10 -0.04 1.46 1.55 1fr2B1 LYS 7 HG3 0.05 -0.09 0.04 -0.04 1.46 1.42 1fr2B1 LYS 7 HD2 0.10 -0.09 -0.10 -0.04 1.69 1.56 1fr2B1 LYS 7 HD3 0.10 0.21 -0.19 -0.04 1.68 1.76 1fr2B1 LYS 7 HE2 0.04 -0.07 0.04 -0.04 2.99 2.96 1fr2B1 LYS 7 HE3 0.04 -0.10 0.02 -0.04 2.99 2.90 1fr2B1 PRO 8 HA 0.10 0.21 0.45 -0.51 4.44 4.69 1fr2B1 PRO 8 HB2 0.02 -0.06 0.01 -0.04 2.28 2.21 1fr2B1 PRO 8 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 1fr2B1 PRO 8 HG2 0.04 -0.03 0.10 -0.04 2.03 2.09 1fr2B1 PRO 8 HG3 0.06 0.10 0.14 -0.04 2.03 2.30 1fr2B1 PRO 8 HD2 0.06 0.02 0.22 -0.04 3.68 3.94 1fr2B1 PRO 8 HD3 0.07 0.22 0.32 -0.04 3.65 4.22 1fr2B1 GLY 9 H -0.27 0.55 0.32 -0.55 8.43 8.48 1fr2B1 GLY 9 HA2 -0.08 0.05 0.38 -0.51 4.01 3.85 1fr2B1 GLY 9 HA3 -0.20 0.03 0.34 -0.51 4.01 3.66 1fr2B1 LYS 10 H -0.08 0.12 0.12 -0.55 8.42 8.03 1fr2B1 LYS 10 HA -0.10 0.34 1.07 -0.75 4.32 4.88 1fr2B1 LYS 10 HB2 -0.03 -0.08 0.06 -0.04 1.87 1.77 1fr2B1 LYS 10 HB3 -0.02 0.05 -0.08 -0.04 1.79 1.71 1fr2B1 LYS 10 HG2 -0.10 0.07 -0.53 -0.04 1.46 0.86 1fr2B1 LYS 10 HG3 -0.08 -0.11 -0.18 -0.04 1.46 1.05 1fr2B1 LYS 10 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.50 1fr2B1 LYS 10 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.62 1fr2B1 LYS 10 HE2 -0.07 0.09 -0.05 -0.04 2.99 2.92 1fr2B1 LYS 10 HE3 -0.06 -0.08 -0.06 -0.04 2.99 2.76 1fr2B1 ALA 11 H 0.17 0.54 0.25 -0.55 8.40 8.82 1fr2B1 ALA 11 HA 0.09 0.17 0.63 -0.75 4.34 4.48 1fr2B1 ALA 11 HB3 0.33 0.05 0.03 -0.04 1.41 1.79 1fr2B1 THR 12 H 0.05 0.47 0.37 -0.55 8.28 8.62 1fr2B1 THR 12 HA 0.04 0.20 0.88 -0.75 4.39 4.76 1fr2B1 THR 12 HB 0.03 -0.07 0.15 -0.04 4.32 4.38 1fr2B1 THR 12 HG23 0.03 0.07 -0.23 -0.04 1.22 1.05 1fr2B1 GLY 13 H 0.02 0.17 0.14 -0.55 8.43 8.22 1fr2B1 GLY 13 HA2 0.02 0.05 0.38 -0.51 4.01 3.95 1fr2B1 GLY 13 HA3 0.02 -0.09 0.65 -0.51 4.01 4.08 1fr2B1 LYS 14 H 0.01 0.06 0.17 -0.55 8.42 8.11 1fr2B1 LYS 14 HA 0.00 0.22 0.60 -0.75 4.32 4.39 1fr2B1 LYS 14 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 1fr2B1 LYS 14 HB3 -0.00 0.05 0.03 -0.04 1.79 1.83 1fr2B1 LYS 14 HG2 0.00 0.05 -0.08 -0.04 1.46 1.39 1fr2B1 LYS 14 HG3 0.01 -0.12 -0.01 -0.04 1.46 1.29 1fr2B1 LYS 14 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1fr2B1 LYS 14 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 1fr2B1 LYS 14 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1fr2B1 LYS 14 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1fr2B1 GLY 15 H 0.01 -0.12 -0.03 -0.55 8.43 7.75 1fr2B1 GLY 15 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 1fr2B1 GLY 15 HA3 -0.02 0.14 0.34 -0.51 4.01 3.97 1fr2B1 LYS 16 H -0.04 0.49 0.24 -0.55 8.42 8.56 1fr2B1 LYS 16 HA -0.02 0.19 0.85 -0.75 4.32 4.58 1fr2B1 LYS 16 HB2 0.01 -0.02 -0.07 -0.04 1.87 1.75 1fr2B1 LYS 16 HB3 0.00 0.09 0.05 -0.04 1.79 1.89 1fr2B1 LYS 16 HG2 0.01 0.06 -0.06 -0.04 1.46 1.42 1fr2B1 LYS 16 HG3 0.01 -0.10 -0.42 -0.04 1.46 0.91 1fr2B1 LYS 16 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1fr2B1 LYS 16 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1fr2B1 LYS 16 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1fr2B1 LYS 16 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1fr2B1 PRO 17 HA -0.08 -0.05 0.56 -0.51 4.44 4.37 1fr2B1 PRO 17 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 1fr2B1 PRO 17 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1fr2B1 PRO 17 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 1fr2B1 PRO 17 HG3 -0.03 0.03 0.07 -0.04 2.03 2.07 1fr2B1 PRO 17 HD2 -0.01 0.13 0.23 -0.04 3.68 3.98 1fr2B1 PRO 17 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 1fr2B1 VAL 18 H -0.13 0.13 0.29 -0.55 8.24 7.99 1fr2B1 VAL 18 HA -0.00 0.21 0.84 -0.75 4.13 4.43 1fr2B1 VAL 18 HB -0.02 -0.05 0.15 -0.04 2.12 2.16 1fr2B1 VAL 18 HG13 -0.23 0.07 -0.20 -0.04 0.97 0.56 1fr2B1 VAL 18 HG23 -0.56 -0.01 -0.03 -0.04 0.95 0.31 1fr2B1 GLY 19 H 0.07 0.10 0.09 -0.55 8.43 8.14 1fr2B1 GLY 19 HA2 0.01 0.30 0.92 -0.51 4.01 4.72 1fr2B1 GLY 19 HA3 0.04 -0.01 0.40 -0.51 4.01 3.93 1fr2B1 ASP 20 H 0.05 0.19 0.18 -0.55 8.40 8.26 1fr2B1 ASP 20 HA 0.10 0.21 0.46 -0.75 4.63 4.64 1fr2B1 ASP 20 HB2 0.05 -0.03 0.12 -0.04 2.71 2.81 1fr2B1 ASP 20 HB3 0.06 0.06 0.12 -0.04 2.70 2.90 1fr2B1 LYS 21 H 0.09 0.03 -0.28 -0.55 8.42 7.71 1fr2B1 LYS 21 HA 0.08 0.19 0.65 -0.75 4.32 4.49 1fr2B1 LYS 21 HB2 0.07 -0.01 0.02 -0.04 1.87 1.92 1fr2B1 LYS 21 HB3 0.06 0.00 0.12 -0.04 1.79 1.93 1fr2B1 LYS 21 HG2 0.04 0.05 0.01 -0.04 1.46 1.52 1fr2B1 LYS 21 HG3 0.05 -0.04 -0.04 -0.04 1.46 1.38 1fr2B1 LYS 21 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 1fr2B1 LYS 21 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 1fr2B1 LYS 21 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1fr2B1 LYS 21 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1fr2B1 TRP 22 H 0.28 0.42 -0.54 -0.55 7.97 7.59 1fr2B1 TRP 22 HA 0.00 0.02 0.32 -0.75 4.62 4.21 1fr2B1 TRP 22 HB2 -0.00 0.09 0.14 -0.04 3.23 3.41 1fr2B1 TRP 22 HB3 -0.01 0.01 0.12 -0.04 3.23 3.31 1fr2B1 TRP 22 HD1 -0.01 -0.06 0.02 -0.04 7.22 7.13 1fr2B1 TRP 22 HE1 -0.02 0.52 -0.03 -0.04 10.20 10.63 1fr2B1 TRP 22 HE3 0.00 0.03 -0.01 -0.04 7.59 7.57 1fr2B1 TRP 22 HZ2 -0.14 0.02 -0.02 -0.04 7.44 7.26 1fr2B1 TRP 22 HZ3 0.13 0.03 -0.05 -0.04 7.13 7.20 1fr2B1 TRP 22 HH2 -0.12 0.02 -0.06 -0.04 7.19 7.00 1fr2B1 LEU 23 H -0.01 0.21 -0.10 -0.55 8.37 7.92 1fr2B1 LEU 23 HA -0.71 0.11 0.38 -0.75 4.35 3.38 1fr2B1 LEU 23 HB2 -0.21 0.05 0.03 -0.04 1.64 1.47 1fr2B1 LEU 23 HB3 -0.68 0.02 0.00 -0.04 1.64 0.95 1fr2B1 LEU 23 HG -0.49 -0.04 -0.01 -0.04 1.64 1.07 1fr2B1 LEU 23 HD13 -0.37 0.03 -0.05 -0.04 0.93 0.50 1fr2B1 LEU 23 HD23 -1.60 0.01 -0.09 -0.04 0.89 -0.83 1fr2B1 ASP 24 H -0.01 0.10 -0.35 -0.55 8.40 7.59 1fr2B1 ASP 24 HA 0.03 0.05 0.53 -0.75 4.63 4.50 1fr2B1 ASP 24 HB2 0.04 0.13 0.13 -0.04 2.71 2.97 1fr2B1 ASP 24 HB3 0.03 -0.01 0.05 -0.04 2.70 2.72 1fr2B1 ASP 25 H 0.01 0.60 -0.16 -0.55 8.40 8.31 1fr2B1 ASP 25 HA 0.03 -0.01 0.33 -0.75 4.63 4.23 1fr2B1 ASP 25 HB2 0.06 0.31 0.17 -0.04 2.71 3.21 1fr2B1 ASP 25 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 1fr2B1 ALA 26 H -0.08 0.24 -0.57 -0.55 8.40 7.44 1fr2B1 ALA 26 HA -0.02 0.08 0.54 -0.75 4.34 4.18 1fr2B1 ALA 26 HB3 -0.03 0.00 -0.13 -0.04 1.41 1.21 1fr2B1 GLY 27 H 0.02 0.45 -0.49 -0.55 8.43 7.87 1fr2B1 GLY 27 HA2 0.01 -0.04 0.71 -0.51 4.01 4.17 1fr2B1 GLY 27 HA3 0.02 0.00 0.33 -0.51 4.01 3.85 1fr2B1 LYS 28 H 0.01 0.50 -0.37 -0.55 8.42 8.00 1fr2B1 LYS 28 HA 0.01 0.14 0.91 -0.75 4.32 4.62 1fr2B1 LYS 28 HB2 0.02 0.09 0.03 -0.04 1.87 1.96 1fr2B1 LYS 28 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1fr2B1 LYS 28 HG2 0.01 0.04 -0.14 -0.04 1.46 1.33 1fr2B1 LYS 28 HG3 0.01 -0.02 -0.38 -0.04 1.46 1.03 1fr2B1 LYS 28 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.55 1fr2B1 LYS 28 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 1fr2B1 LYS 28 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1fr2B1 LYS 28 HE3 0.02 0.04 -0.10 -0.04 2.99 2.91 1fr2B1 ASP 29 H 0.00 0.10 0.12 -0.55 8.40 8.08 1fr2B1 ASP 29 HA 0.00 0.04 0.35 -0.75 4.63 4.26 1fr2B1 ASP 29 HB2 0.02 0.13 -0.17 -0.04 2.71 2.65 1fr2B1 ASP 29 HB3 0.02 0.00 0.15 -0.04 2.70 2.82 1fr2B1 SER 30 H 0.02 0.10 0.17 -0.55 8.46 8.20 1fr2B1 SER 30 HA 0.00 0.14 0.63 -0.75 4.49 4.52 1fr2B1 SER 30 HB2 0.04 0.00 0.08 -0.04 3.95 4.03 1fr2B1 SER 30 HB3 0.06 0.00 0.10 -0.04 3.93 4.05 1fr2B1 GLY 31 H 0.01 0.49 -0.23 -0.55 8.43 8.15 1fr2B1 GLY 31 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 1fr2B1 GLY 31 HA3 0.03 0.09 0.64 -0.51 4.01 4.26 1fr2B1 ALA 32 H 0.01 0.56 0.26 -0.55 8.40 8.69 1fr2B1 ALA 32 HA 0.11 0.12 0.62 -0.75 4.34 4.43 1fr2B1 ALA 32 HB3 0.05 -0.04 0.01 -0.04 1.41 1.39 1fr2B1 PRO 33 HA 0.11 0.24 0.58 -0.51 4.44 4.86 1fr2B1 PRO 33 HB2 0.06 0.04 -0.02 -0.04 2.28 2.32 1fr2B1 PRO 33 HB3 0.07 0.04 0.05 -0.04 2.02 2.15 1fr2B1 PRO 33 HG2 0.11 -0.02 -0.15 -0.04 2.03 1.92 1fr2B1 PRO 33 HG3 0.07 0.04 -0.03 -0.04 2.03 2.07 1fr2B1 PRO 33 HD2 0.23 0.01 0.17 -0.04 3.68 4.06 1fr2B1 PRO 33 HD3 0.11 0.18 0.15 -0.04 3.65 4.05 1fr2B1 ILE 34 H 0.09 0.30 0.17 -0.55 8.25 8.25 1fr2B1 ILE 34 HA 0.14 0.12 0.67 -0.75 4.18 4.35 1fr2B1 ILE 34 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 1fr2B1 ILE 34 HG12 0.09 0.17 -0.04 -0.04 1.49 1.67 1fr2B1 ILE 34 HG13 0.12 -0.05 0.01 -0.04 1.21 1.25 1fr2B1 ILE 34 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.73 1fr2B1 ILE 34 HD13 0.05 0.00 -0.12 -0.04 0.88 0.78 1fr2B1 PRO 35 HA -0.26 0.30 0.48 -0.51 4.44 4.45 1fr2B1 PRO 35 HB2 -0.41 -0.20 0.07 -0.04 2.28 1.70 1fr2B1 PRO 35 HB3 -0.53 0.02 0.11 -0.04 2.02 1.58 1fr2B1 PRO 35 HG2 -1.54 0.05 0.06 -0.04 2.03 0.56 1fr2B1 PRO 35 HG3 -1.75 0.09 0.05 -0.04 2.03 0.38 1fr2B1 PRO 35 HD2 -0.27 0.05 0.16 -0.04 3.68 3.58 1fr2B1 PRO 35 HD3 0.01 0.32 0.25 -0.04 3.65 4.19 1fr2B1 ASP 36 H -0.12 0.50 0.13 -0.55 8.40 8.37 1fr2B1 ASP 36 HA -0.05 0.34 0.46 -0.75 4.63 4.62 1fr2B1 ASP 36 HB2 -0.04 0.03 -0.05 -0.04 2.71 2.61 1fr2B1 ASP 36 HB3 -0.04 0.08 -0.23 -0.04 2.70 2.46 1fr2B1 ARG 37 H -0.14 0.05 -0.24 -0.55 8.46 7.58 1fr2B1 ARG 37 HA -0.07 0.09 0.31 -0.75 4.34 3.91 1fr2B1 ARG 37 HB2 -0.16 0.00 -0.04 -0.04 1.90 1.66 1fr2B1 ARG 37 HB3 -0.09 0.06 -0.01 -0.04 1.80 1.72 1fr2B1 ARG 37 HG2 -0.08 0.05 0.02 -0.04 1.67 1.61 1fr2B1 ARG 37 HG3 -0.13 -0.11 0.06 -0.04 1.67 1.46 1fr2B1 ARG 37 HD2 -0.12 0.03 0.01 -0.04 3.22 3.10 1fr2B1 ARG 37 HD3 -0.19 0.00 -0.02 -0.04 3.22 2.98 1fr2B1 ILE 38 H -0.17 0.11 -0.34 -0.55 8.25 7.30 1fr2B1 ILE 38 HA -0.10 0.09 0.38 -0.75 4.18 3.80 1fr2B1 ILE 38 HB -0.17 0.12 0.04 -0.04 1.89 1.83 1fr2B1 ILE 38 HG12 -0.30 -0.13 -0.01 -0.04 1.49 1.01 1fr2B1 ILE 38 HG13 -0.29 0.04 -0.01 -0.04 1.21 0.91 1fr2B1 ILE 38 HG23 -0.17 0.01 -0.15 -0.04 0.93 0.58 1fr2B1 ILE 38 HD13 -0.14 0.02 -0.18 -0.04 0.88 0.54 1fr2B1 ALA 39 H -0.07 0.52 -0.20 -0.55 8.40 8.11 1fr2B1 ALA 39 HA 0.03 -0.02 0.28 -0.75 4.34 3.88 1fr2B1 ALA 39 HB3 0.00 0.08 -0.18 -0.04 1.41 1.27 1fr2B1 ASP 40 H -0.03 0.55 -0.26 -0.55 8.40 8.11 1fr2B1 ASP 40 HA -0.00 -0.01 0.35 -0.75 4.63 4.21 1fr2B1 ASP 40 HB2 -0.03 0.18 0.10 -0.04 2.71 2.92 1fr2B1 ASP 40 HB3 -0.02 -0.05 -0.01 -0.04 2.70 2.58 1fr2B1 LYS 41 H -0.02 0.29 -0.44 -0.55 8.42 7.69 1fr2B1 LYS 41 HA -0.00 0.09 0.53 -0.75 4.32 4.19 1fr2B1 LYS 41 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 1fr2B1 LYS 41 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 1fr2B1 LYS 41 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1fr2B1 LYS 41 HG3 -0.03 0.10 0.01 -0.04 1.46 1.50 1fr2B1 LYS 41 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1fr2B1 LYS 41 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1fr2B1 LYS 41 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1fr2B1 LYS 41 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1fr2B1 LEU 42 H 0.04 0.31 -0.16 -0.55 8.37 8.01 1fr2B1 LEU 42 HA 0.14 0.14 0.76 -0.75 4.35 4.64 1fr2B1 LEU 42 HB2 0.14 0.01 -0.01 -0.04 1.64 1.74 1fr2B1 LEU 42 HB3 0.30 -0.10 0.02 -0.04 1.64 1.81 1fr2B1 LEU 42 HG -0.03 0.13 -0.10 -0.04 1.64 1.60 1fr2B1 LEU 42 HD13 -0.32 -0.03 -0.15 -0.04 0.93 0.39 1fr2B1 LEU 42 HD23 0.08 0.03 -0.17 -0.04 0.89 0.79 1fr2B1 ARG 43 H 0.06 0.49 -0.08 -0.55 8.46 8.38 1fr2B1 ARG 43 HA 0.10 -0.01 0.22 -0.75 4.34 3.89 1fr2B1 ARG 43 HB2 0.03 0.12 0.09 -0.04 1.90 2.09 1fr2B1 ARG 43 HB3 0.03 -0.07 -0.06 -0.04 1.80 1.66 1fr2B1 ARG 43 HG2 0.05 -0.16 -0.14 -0.04 1.67 1.38 1fr2B1 ARG 43 HG3 0.04 0.18 -0.08 -0.04 1.67 1.76 1fr2B1 ARG 43 HD2 0.02 -0.09 -0.00 -0.04 3.22 3.10 1fr2B1 ARG 43 HD3 0.02 0.03 -0.07 -0.04 3.22 3.16 1fr2B1 ASP 44 H 0.05 0.67 0.32 -0.55 8.40 8.90 1fr2B1 ASP 44 HA -0.00 -0.06 0.34 -0.75 4.63 4.16 1fr2B1 ASP 44 HB2 -0.00 0.31 -0.11 -0.04 2.71 2.87 1fr2B1 ASP 44 HB3 -0.02 -0.08 0.14 -0.04 2.70 2.71 1fr2B1 LYS 45 H 0.03 0.54 -0.47 -0.55 8.42 7.97 1fr2B1 LYS 45 HA -0.17 0.05 0.80 -0.75 4.32 4.26 1fr2B1 LYS 45 HB2 -0.03 0.10 0.13 -0.04 1.87 2.03 1fr2B1 LYS 45 HB3 -0.58 -0.03 0.00 -0.04 1.79 1.14 1fr2B1 LYS 45 HG2 -0.09 -0.07 0.04 -0.04 1.46 1.30 1fr2B1 LYS 45 HG3 -0.00 0.18 -0.05 -0.04 1.46 1.54 1fr2B1 LYS 45 HD2 0.13 -0.00 0.07 -0.04 1.69 1.84 1fr2B1 LYS 45 HD3 -0.08 -0.08 0.02 -0.04 1.68 1.50 1fr2B1 LYS 45 HE2 -0.03 -0.07 0.03 -0.04 2.99 2.87 1fr2B1 LYS 45 HE3 0.01 0.26 0.09 -0.04 2.99 3.31 1fr2B1 GLU 46 H -0.30 0.15 0.16 -0.55 8.60 8.06 1fr2B1 GLU 46 HA -0.24 0.20 0.91 -0.75 4.29 4.41 1fr2B1 GLU 46 HB2 -0.13 0.01 -0.03 -0.04 2.09 1.89 1fr2B1 GLU 46 HB3 -0.17 -0.03 0.08 -0.04 1.99 1.83 1fr2B1 GLU 46 HG2 -0.11 -0.03 -0.36 -0.04 2.34 1.80 1fr2B1 GLU 46 HG3 -0.13 0.01 -0.20 -0.04 2.34 1.99 1fr2B1 PHE 47 H -0.15 0.74 0.35 -0.55 8.34 8.73 1fr2B1 PHE 47 HA -0.00 0.16 0.90 -0.75 4.62 4.92 1fr2B1 PHE 47 HB2 -0.10 0.05 0.04 -0.04 3.15 3.10 1fr2B1 PHE 47 HB3 0.13 -0.10 0.02 -0.04 3.06 3.07 1fr2B1 PHE 47 HD2 -0.00 -0.01 -0.15 -0.04 7.28 7.08 1fr2B1 PHE 47 HE2 0.07 0.05 -0.02 -0.04 7.38 7.44 1fr2B1 PHE 47 HZ 0.03 0.05 -0.02 -0.04 7.32 7.34 1fr2B1 LYS 48 H 0.16 0.15 0.14 -0.55 8.42 8.32 1fr2B1 LYS 48 HA 0.08 0.11 0.45 -0.75 4.32 4.21 1fr2B1 LYS 48 HB2 0.10 -0.04 0.10 -0.04 1.87 1.99 1fr2B1 LYS 48 HB3 0.08 0.05 0.07 -0.04 1.79 1.95 1fr2B1 LYS 48 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 1fr2B1 LYS 48 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1fr2B1 LYS 48 HD2 0.00 -0.09 -0.36 -0.04 1.69 1.20 1fr2B1 LYS 48 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1fr2B1 LYS 48 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1fr2B1 LYS 48 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1fr2B1 SER 49 H 0.29 0.10 -0.17 -0.55 8.46 8.14 1fr2B1 SER 49 HA 0.30 0.34 0.36 -0.75 4.49 4.74 1fr2B1 SER 49 HB2 0.17 0.04 0.18 -0.04 3.95 4.30 1fr2B1 SER 49 HB3 0.15 0.21 -0.25 -0.04 3.93 4.00 1fr2B1 PHE 50 H 0.29 0.86 0.31 -0.55 8.34 9.25 1fr2B1 PHE 50 HA 0.16 0.09 0.43 -0.75 4.62 4.54 1fr2B1 PHE 50 HB2 -0.15 0.07 0.19 -0.04 3.15 3.23 1fr2B1 PHE 50 HB3 0.04 -0.04 0.11 -0.04 3.06 3.12 1fr2B1 PHE 50 HD2 -0.16 -0.01 -0.08 -0.04 7.28 6.99 1fr2B1 PHE 50 HE2 -0.06 0.08 -0.03 -0.04 7.38 7.32 1fr2B1 PHE 50 HZ -0.08 0.00 -0.11 -0.04 7.32 7.09 1fr2B1 ASP 51 H 0.19 0.14 -0.13 -0.55 8.40 8.06 1fr2B1 ASP 51 HA 0.02 0.11 0.44 -0.75 4.63 4.45 1fr2B1 ASP 51 HB2 0.12 0.02 0.07 -0.04 2.71 2.89 1fr2B1 ASP 51 HB3 0.10 -0.00 -0.00 -0.04 2.70 2.76 1fr2B1 ASP 52 H 0.14 0.10 -0.33 -0.55 8.40 7.76 1fr2B1 ASP 52 HA 0.09 0.13 0.60 -0.75 4.63 4.68 1fr2B1 ASP 52 HB2 0.27 -0.02 0.13 -0.04 2.71 3.05 1fr2B1 ASP 52 HB3 0.28 0.06 0.05 -0.04 2.70 3.05 1fr2B1 PHE 53 H 0.07 0.37 -0.12 -0.55 8.34 8.11 1fr2B1 PHE 53 HA -1.40 0.06 0.49 -0.75 4.62 3.02 1fr2B1 PHE 53 HB2 -0.41 -0.01 0.06 -0.04 3.15 2.75 1fr2B1 PHE 53 HB3 -0.46 0.14 0.18 -0.04 3.06 2.88 1fr2B1 PHE 53 HD2 -0.96 0.03 -0.08 -0.04 7.28 6.23 1fr2B1 PHE 53 HE2 -0.15 0.00 -0.09 -0.04 7.38 7.10 1fr2B1 PHE 53 HZ -0.10 -0.03 -0.10 -0.04 7.32 7.05 1fr2B1 ARG 54 H -0.32 0.50 -0.17 -0.55 8.46 7.93 1fr2B1 ARG 54 HA -0.57 -0.00 0.38 -0.75 4.34 3.39 1fr2B1 ARG 54 HB2 -0.34 0.01 0.10 -0.04 1.90 1.63 1fr2B1 ARG 54 HB3 -0.10 0.15 0.21 -0.04 1.80 2.02 1fr2B1 ARG 54 HG2 0.22 0.06 -0.21 -0.04 1.67 1.70 1fr2B1 ARG 54 HG3 0.11 -0.05 0.01 -0.04 1.67 1.70 1fr2B1 ARG 54 HD2 0.12 -0.04 0.02 -0.04 3.22 3.28 1fr2B1 ARG 54 HD3 0.09 0.01 0.03 -0.04 3.22 3.32 1fr2B1 LYS 55 H -0.07 0.46 -0.07 -0.55 8.42 8.18 1fr2B1 LYS 55 HA 0.14 0.28 0.57 -0.75 4.32 4.56 1fr2B1 LYS 55 HB2 0.08 -0.01 0.18 -0.04 1.87 2.08 1fr2B1 LYS 55 HB3 0.03 0.07 0.18 -0.04 1.79 2.03 1fr2B1 LYS 55 HG2 0.05 -0.04 -0.19 -0.04 1.46 1.24 1fr2B1 LYS 55 HG3 0.10 0.09 0.14 -0.04 1.46 1.75 1fr2B1 LYS 55 HD2 0.10 -0.03 0.03 -0.04 1.69 1.74 1fr2B1 LYS 55 HD3 0.08 -0.05 0.02 -0.04 1.68 1.69 1fr2B1 LYS 55 HE2 0.06 -0.07 -0.00 -0.04 2.99 2.94 1fr2B1 LYS 55 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1fr2B1 ALA 56 H -0.22 0.40 -0.34 -0.55 8.40 7.69 1fr2B1 ALA 56 HA -0.04 0.01 0.39 -0.75 4.34 3.95 1fr2B1 ALA 56 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 1fr2B1 VAL 57 H -0.70 0.56 -0.10 -0.55 8.24 7.45 1fr2B1 VAL 57 HA -0.46 -0.02 0.41 -0.75 4.13 3.31 1fr2B1 VAL 57 HB -1.03 0.19 0.14 -0.04 2.12 1.38 1fr2B1 VAL 57 HG13 -0.89 -0.03 -0.17 -0.04 0.97 -0.17 1fr2B1 VAL 57 HG23 -1.08 0.04 -0.02 -0.04 0.95 -0.15 1fr2B1 TRP 58 H -0.30 0.49 -0.20 -0.55 7.97 7.42 1fr2B1 TRP 58 HA 0.01 -0.05 0.37 -0.75 4.62 4.20 1fr2B1 TRP 58 HB2 -0.02 0.16 -0.13 -0.04 3.23 3.20 1fr2B1 TRP 58 HB3 0.01 0.05 -0.09 -0.04 3.23 3.16 1fr2B1 TRP 58 HD1 -0.03 0.11 -0.23 -0.04 7.22 7.02 1fr2B1 TRP 58 HE1 -0.02 -0.03 -0.07 -0.04 10.20 10.04 1fr2B1 TRP 58 HE3 0.07 -0.02 -0.01 -0.04 7.59 7.58 1fr2B1 TRP 58 HZ2 -0.03 -0.00 -0.17 -0.04 7.44 7.19 1fr2B1 TRP 58 HZ3 -0.03 -0.04 -0.06 -0.04 7.13 6.97 1fr2B1 TRP 58 HH2 -0.43 -0.03 -0.08 -0.04 7.19 6.60 1fr2B1 GLU 59 H 0.06 0.55 -0.10 -0.55 8.60 8.57 1fr2B1 GLU 59 HA 0.07 0.19 0.57 -0.75 4.29 4.36 1fr2B1 GLU 59 HB2 0.01 0.06 0.12 -0.04 2.09 2.23 1fr2B1 GLU 59 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 1fr2B1 GLU 59 HG2 0.03 0.02 -0.04 -0.04 2.34 2.31 1fr2B1 GLU 59 HG3 0.05 0.39 0.11 -0.04 2.34 2.84 1fr2B1 GLU 60 H -0.05 0.59 -0.20 -0.55 8.60 8.39 1fr2B1 GLU 60 HA -0.01 0.03 0.48 -0.75 4.29 4.03 1fr2B1 GLU 60 HB2 -0.11 0.13 0.15 -0.04 2.09 2.22 1fr2B1 GLU 60 HB3 -0.07 -0.12 0.00 -0.04 1.99 1.77 1fr2B1 GLU 60 HG2 -0.05 0.21 0.03 -0.04 2.34 2.49 1fr2B1 GLU 60 HG3 -0.06 -0.03 -0.06 -0.04 2.34 2.16 1fr2B1 VAL 61 H 0.03 0.54 -0.11 -0.55 8.24 8.15 1fr2B1 VAL 61 HA 0.04 -0.08 0.44 -0.75 4.13 3.78 1fr2B1 VAL 61 HB 0.40 0.22 0.15 -0.04 2.12 2.85 1fr2B1 VAL 61 HG13 0.35 -0.04 -0.20 -0.04 0.97 1.05 1fr2B1 VAL 61 HG23 0.25 0.04 0.00 -0.04 0.95 1.20 1fr2B1 SER 62 H 0.11 0.55 -0.31 -0.55 8.46 8.27 1fr2B1 SER 62 HA 0.08 -0.05 0.27 -0.75 4.49 4.03 1fr2B1 SER 62 HB2 0.04 -0.10 -0.06 -0.04 3.95 3.79 1fr2B1 SER 62 HB3 0.08 0.11 -0.20 -0.04 3.93 3.88 1fr2B1 LYS 63 H 0.03 0.33 -0.52 -0.55 8.42 7.70 1fr2B1 LYS 63 HA 0.01 0.08 0.54 -0.75 4.32 4.20 1fr2B1 LYS 63 HB2 -0.00 0.05 0.08 -0.04 1.87 1.96 1fr2B1 LYS 63 HB3 -0.00 -0.10 0.12 -0.04 1.79 1.76 1fr2B1 LYS 63 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.29 1fr2B1 LYS 63 HG3 0.01 0.45 0.06 -0.04 1.46 1.94 1fr2B1 LYS 63 HD2 0.00 -0.07 -0.00 -0.04 1.69 1.57 1fr2B1 LYS 63 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1fr2B1 LYS 63 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 1fr2B1 LYS 63 HE3 -0.00 0.06 -0.12 -0.04 2.99 2.89 1fr2B1 ASP 64 H 0.01 0.44 -0.29 -0.55 8.40 8.01 1fr2B1 ASP 64 HA -0.02 0.17 0.83 -0.75 4.63 4.87 1fr2B1 ASP 64 HB2 -0.04 0.16 0.03 -0.04 2.71 2.81 1fr2B1 ASP 64 HB3 -0.04 -0.03 0.23 -0.04 2.70 2.82 1fr2B1 PRO 65 HA 0.01 0.09 0.37 -0.51 4.44 4.40 1fr2B1 PRO 65 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 1fr2B1 PRO 65 HB3 0.01 0.09 0.08 -0.04 2.02 2.15 1fr2B1 PRO 65 HG2 -0.01 -0.06 0.08 -0.04 2.03 2.00 1fr2B1 PRO 65 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1fr2B1 PRO 65 HD2 -0.01 0.07 0.30 -0.04 3.68 4.00 1fr2B1 PRO 65 HD3 -0.00 0.33 0.16 -0.04 3.65 4.10 1fr2B1 GLU 66 H -0.02 0.12 -0.29 -0.55 8.60 7.87 1fr2B1 GLU 66 HA -0.00 0.08 0.41 -0.75 4.29 4.03 1fr2B1 GLU 66 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 1fr2B1 GLU 66 HB3 -0.05 -0.00 -0.00 -0.04 1.99 1.89 1fr2B1 GLU 66 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 1fr2B1 GLU 66 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.21 1fr2B1 LEU 67 H -0.02 0.33 -0.23 -0.55 8.37 7.91 1fr2B1 LEU 67 HA 0.04 0.13 0.84 -0.75 4.35 4.60 1fr2B1 LEU 67 HB2 -0.00 0.21 0.15 -0.04 1.64 1.95 1fr2B1 LEU 67 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1fr2B1 LEU 67 HG -0.15 -0.10 -0.08 -0.04 1.64 1.27 1fr2B1 LEU 67 HD13 -0.38 -0.00 -0.02 -0.04 0.93 0.48 1fr2B1 LEU 67 HD23 -0.36 0.00 -0.08 -0.04 0.89 0.41 1fr2B1 SER 68 H 0.04 0.63 0.12 -0.55 8.46 8.71 1fr2B1 SER 68 HA 0.11 0.03 0.30 -0.75 4.49 4.17 1fr2B1 SER 68 HB2 0.06 -0.06 0.05 -0.04 3.95 3.95 1fr2B1 SER 68 HB3 0.06 0.30 0.03 -0.04 3.93 4.28 1fr2B1 LYS 69 H 0.04 0.30 -0.48 -0.55 8.42 7.73 1fr2B1 LYS 69 HA 0.03 0.08 0.39 -0.75 4.32 4.06 1fr2B1 LYS 69 HB2 0.03 -0.08 0.10 -0.04 1.87 1.88 1fr2B1 LYS 69 HB3 0.02 0.11 0.11 -0.04 1.79 1.99 1fr2B1 LYS 69 HG2 0.03 0.10 -0.13 -0.04 1.46 1.42 1fr2B1 LYS 69 HG3 0.04 -0.07 -0.21 -0.04 1.46 1.18 1fr2B1 LYS 69 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.58 1fr2B1 LYS 69 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 1fr2B1 LYS 69 HE2 0.01 -0.08 0.03 -0.04 2.99 2.90 1fr2B1 LYS 69 HE3 0.02 0.23 0.09 -0.04 2.99 3.29 1fr2B1 ASN 70 H 0.08 0.35 -0.52 -0.55 8.53 7.90 1fr2B1 ASN 70 HA 0.05 0.12 0.73 -0.75 4.76 4.90 1fr2B1 ASN 70 HB2 0.13 0.12 0.11 -0.04 2.88 3.19 1fr2B1 ASN 70 HB3 0.08 -0.06 0.23 -0.04 2.79 3.00 1fr2B1 ASN 70 HD21 0.07 -0.07 0.05 -0.04 7.03 7.03 1fr2B1 ASN 70 HD22 0.12 0.10 0.11 -0.04 7.74 8.03 1fr2B1 LEU 71 H 0.06 0.56 -0.38 -0.55 8.37 8.07 1fr2B1 LEU 71 HA 0.05 0.05 0.77 -0.75 4.35 4.47 1fr2B1 LEU 71 HB2 0.07 0.18 0.08 -0.04 1.64 1.93 1fr2B1 LEU 71 HB3 0.05 -0.04 -0.16 -0.04 1.64 1.45 1fr2B1 LEU 71 HG 0.04 -0.12 -0.10 -0.04 1.64 1.43 1fr2B1 LEU 71 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 1fr2B1 LEU 71 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 1fr2B1 ASN 72 H 0.04 0.04 0.10 -0.55 8.53 8.16 1fr2B1 ASN 72 HA 0.02 0.27 0.61 -0.75 4.76 4.92 1fr2B1 ASN 72 HB2 0.01 0.07 0.18 -0.04 2.88 3.10 1fr2B1 ASN 72 HB3 0.02 0.05 0.11 -0.04 2.79 2.93 1fr2B1 ASN 72 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1fr2B1 ASN 72 HD22 -0.00 0.09 0.06 -0.04 7.74 7.85 1fr2B1 PRO 73 HA 0.01 0.15 0.45 -0.51 4.44 4.55 1fr2B1 PRO 73 HB2 0.00 -0.02 0.09 -0.04 2.28 2.31 1fr2B1 PRO 73 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1fr2B1 PRO 73 HG2 0.00 0.05 0.10 -0.04 2.03 2.15 1fr2B1 PRO 73 HG3 0.01 0.10 0.10 -0.04 2.03 2.21 1fr2B1 PRO 73 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1fr2B1 PRO 73 HD3 0.01 0.19 0.22 -0.04 3.65 4.04 1fr2B1 SER 74 H 0.00 0.10 -0.17 -0.55 8.46 7.85 1fr2B1 SER 74 HA 0.01 0.13 0.43 -0.75 4.49 4.30 1fr2B1 SER 74 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.92 1fr2B1 SER 74 HB3 -0.04 0.05 0.01 -0.04 3.93 3.92 1fr2B1 ASN 75 H 0.03 0.06 -0.17 -0.55 8.53 7.89 1fr2B1 ASN 75 HA 0.09 0.07 0.64 -0.75 4.76 4.81 1fr2B1 ASN 75 HB2 0.05 -0.11 0.14 -0.04 2.88 2.92 1fr2B1 ASN 75 HB3 0.04 0.10 -0.01 -0.04 2.79 2.88 1fr2B1 ASN 75 HD21 0.14 0.44 0.14 -0.04 7.03 7.71 1fr2B1 ASN 75 HD22 0.08 -0.05 0.09 -0.04 7.74 7.81 1fr2B1 LYS 76 H 0.03 0.60 -0.24 -0.55 8.42 8.25 1fr2B1 LYS 76 HA 0.04 0.06 0.51 -0.75 4.32 4.17 1fr2B1 LYS 76 HB2 0.02 0.09 0.10 -0.04 1.87 2.04 1fr2B1 LYS 76 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 1fr2B1 LYS 76 HG2 0.04 -0.01 0.00 -0.04 1.46 1.46 1fr2B1 LYS 76 HG3 0.03 0.15 -0.20 -0.04 1.46 1.41 1fr2B1 LYS 76 HD2 0.02 -0.11 -0.09 -0.04 1.69 1.47 1fr2B1 LYS 76 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.58 1fr2B1 LYS 76 HE2 0.03 0.08 -0.11 -0.04 2.99 2.95 1fr2B1 LYS 76 HE3 0.03 0.32 0.01 -0.04 2.99 3.31 1fr2B1 SER 77 H 0.02 0.38 -0.24 -0.55 8.46 8.07 1fr2B1 SER 77 HA -0.00 0.03 0.38 -0.75 4.49 4.14 1fr2B1 SER 77 HB2 0.03 0.18 0.18 -0.04 3.95 4.29 1fr2B1 SER 77 HB3 0.01 -0.04 -0.00 -0.04 3.93 3.86 1fr2B1 SER 78 H 0.05 0.32 -0.22 -0.55 8.46 8.07 1fr2B1 SER 78 HA 0.09 -0.01 0.36 -0.75 4.49 4.18 1fr2B1 SER 78 HB2 0.19 -0.03 0.11 -0.04 3.95 4.18 1fr2B1 SER 78 HB3 0.06 0.09 0.10 -0.04 3.93 4.15 1fr2B1 VAL 79 H 0.02 0.48 -0.12 -0.55 8.24 8.07 1fr2B1 VAL 79 HA 0.05 0.23 0.34 -0.75 4.13 4.00 1fr2B1 VAL 79 HB 0.19 0.17 0.08 -0.04 2.12 2.51 1fr2B1 VAL 79 HG13 0.02 -0.01 0.02 -0.04 0.97 0.97 1fr2B1 VAL 79 HG23 0.07 0.05 0.04 -0.04 0.95 1.07 1fr2B1 SER 80 H -0.01 0.45 -0.36 -0.55 8.46 8.00 1fr2B1 SER 80 HA -0.00 0.04 0.45 -0.75 4.49 4.22 1fr2B1 SER 80 HB2 -0.02 -0.08 0.08 -0.04 3.95 3.89 1fr2B1 SER 80 HB3 -0.01 0.08 0.11 -0.04 3.93 4.07 1fr2B1 LYS 81 H -0.20 0.42 -0.35 -0.55 8.42 7.74 1fr2B1 LYS 81 HA -0.21 0.08 0.62 -0.75 4.32 4.06 1fr2B1 LYS 81 HB2 -1.32 0.07 0.09 -0.04 1.87 0.67 1fr2B1 LYS 81 HB3 -0.98 -0.08 0.12 -0.04 1.79 0.82 1fr2B1 LYS 81 HG2 -0.23 0.20 0.04 -0.04 1.46 1.43 1fr2B1 LYS 81 HG3 -0.36 -0.08 0.01 -0.04 1.46 0.99 1fr2B1 LYS 81 HD2 -0.16 -0.05 0.02 -0.04 1.69 1.45 1fr2B1 LYS 81 HD3 -0.14 0.05 -0.06 -0.04 1.68 1.48 1fr2B1 LYS 81 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1fr2B1 LYS 81 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1fr2B1 GLY 82 H -0.05 0.51 -0.54 -0.55 8.43 7.81 1fr2B1 GLY 82 HA2 0.13 0.04 0.26 -0.51 4.01 3.92 1fr2B1 GLY 82 HA3 0.07 0.04 0.66 -0.51 4.01 4.26 1fr2B1 TYR 83 H -0.09 0.34 -0.14 -0.55 8.29 7.84 1fr2B1 TYR 83 HA -0.01 0.06 0.65 -0.75 4.56 4.51 1fr2B1 TYR 83 HB2 -0.05 0.01 -0.07 -0.04 3.06 2.91 1fr2B1 TYR 83 HB3 -0.10 -0.01 -0.01 -0.04 2.98 2.82 1fr2B1 TYR 83 HD2 0.03 -0.00 -0.20 -0.04 7.15 6.94 1fr2B1 TYR 83 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 1fr2B1 SER 84 H -0.15 0.07 0.08 -0.55 8.46 7.91 1fr2B1 SER 84 HA -1.99 0.11 0.52 -0.75 4.49 2.38 1fr2B1 SER 84 HB2 -0.23 -0.01 0.09 -0.04 3.95 3.75 1fr2B1 SER 84 HB3 -0.34 -0.10 0.07 -0.04 3.93 3.52 1fr2B1 PRO 85 HA -0.13 0.04 0.52 -0.51 4.44 4.36 1fr2B1 PRO 85 HB2 -0.03 0.07 0.02 -0.04 2.28 2.30 1fr2B1 PRO 85 HB3 -0.15 0.07 0.09 -0.04 2.02 1.99 1fr2B1 PRO 85 HG2 -0.29 -0.03 -0.01 -0.04 2.03 1.66 1fr2B1 PRO 85 HG3 -0.51 0.05 0.02 -0.04 2.03 1.55 1fr2B1 PRO 85 HD2 -2.23 0.05 0.19 -0.04 3.68 1.65 1fr2B1 PRO 85 HD3 -1.45 0.21 0.17 -0.04 3.65 2.54 1fr2B1 PHE 86 H 0.27 0.04 0.17 -0.55 8.34 8.25 1fr2B1 PHE 86 HA -0.15 0.16 0.69 -0.75 4.62 4.57 1fr2B1 PHE 86 HB2 -0.05 -0.13 0.12 -0.04 3.15 3.05 1fr2B1 PHE 86 HB3 -0.08 0.16 0.04 -0.04 3.06 3.13 1fr2B1 PHE 86 HD2 -0.06 0.00 0.01 -0.04 7.28 7.19 1fr2B1 PHE 86 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 1fr2B1 PHE 86 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 1fr2B1 THR 87 H -0.25 0.56 0.30 -0.55 8.28 8.34 1fr2B1 THR 87 HA -0.20 0.11 0.65 -0.75 4.39 4.19 1fr2B1 THR 87 HB -0.42 -0.03 0.07 -0.04 4.32 3.89 1fr2B1 THR 87 HG23 -1.35 -0.01 -0.17 -0.04 1.22 -0.34 1fr2B1 PRO 88 HA -0.00 0.07 0.46 -0.51 4.44 4.45 1fr2B1 PRO 88 HB2 -0.01 -0.05 0.02 -0.04 2.28 2.19 1fr2B1 PRO 88 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1fr2B1 PRO 88 HG2 0.03 0.06 0.06 -0.04 2.03 2.13 1fr2B1 PRO 88 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 1fr2B1 PRO 88 HD2 -0.04 0.09 0.16 -0.04 3.68 3.86 1fr2B1 PRO 88 HD3 0.06 0.19 0.17 -0.04 3.65 4.02 1fr2B1 LYS 89 H -0.01 0.13 0.17 -0.55 8.42 8.16 1fr2B1 LYS 89 HA -0.02 0.14 0.34 -0.75 4.32 4.03 1fr2B1 LYS 89 HB2 -0.02 0.03 0.15 -0.04 1.87 2.00 1fr2B1 LYS 89 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.83 1fr2B1 LYS 89 HG2 -0.01 0.03 -0.25 -0.04 1.46 1.19 1fr2B1 LYS 89 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 1fr2B1 LYS 89 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1fr2B1 LYS 89 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1fr2B1 LYS 89 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1fr2B1 LYS 89 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1fr2B1 ASN 90 H -0.02 0.04 -0.22 -0.55 8.53 7.79 1fr2B1 ASN 90 HA -0.02 0.12 0.37 -0.75 4.76 4.48 1fr2B1 ASN 90 HB2 -0.01 0.05 0.12 -0.04 2.88 2.99 1fr2B1 ASN 90 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.80 1fr2B1 ASN 90 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 1fr2B1 ASN 90 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1fr2B1 GLN 91 H -0.04 0.49 -0.52 -0.55 8.47 7.85 1fr2B1 GLN 91 HA -0.04 0.17 0.90 -0.75 4.36 4.64 1fr2B1 GLN 91 HB2 -0.10 0.12 0.03 -0.04 2.15 2.16 1fr2B1 GLN 91 HB3 -0.10 -0.15 0.13 -0.04 2.02 1.86 1fr2B1 GLN 91 HG2 -0.02 -0.09 -0.18 -0.04 2.40 2.06 1fr2B1 GLN 91 HG3 -0.02 0.00 0.01 -0.04 2.39 2.33 1fr2B1 GLN 91 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 1fr2B1 GLN 91 HE22 -0.01 -0.07 -0.13 -0.04 7.69 7.44 1fr2B1 GLN 92 H -0.04 0.43 -0.10 -0.55 8.47 8.21 1fr2B1 GLN 92 HA -0.07 0.11 0.72 -0.75 4.36 4.36 1fr2B1 GLN 92 HB2 -0.02 0.02 0.09 -0.04 2.15 2.19 1fr2B1 GLN 92 HB3 -0.02 0.09 0.02 -0.04 2.02 2.06 1fr2B1 GLN 92 HG2 -0.06 0.01 -0.02 -0.04 2.40 2.30 1fr2B1 GLN 92 HG3 -0.05 0.09 -0.12 -0.04 2.39 2.27 1fr2B1 GLN 92 HE21 0.07 -0.12 -0.02 -0.04 6.97 6.86 1fr2B1 GLN 92 HE22 0.06 0.27 -0.01 -0.04 7.69 7.97 1fr2B1 VAL 93 H -0.04 0.59 0.16 -0.55 8.24 8.40 1fr2B1 VAL 93 HA -0.02 0.16 0.83 -0.75 4.13 4.34 1fr2B1 VAL 93 HB -0.02 -0.04 0.12 -0.04 2.12 2.14 1fr2B1 VAL 93 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1fr2B1 VAL 93 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 1fr2B1 GLY 94 H -0.01 0.18 -0.02 -0.55 8.43 8.04 1fr2B1 GLY 94 HA2 -0.01 0.05 0.30 -0.51 4.01 3.83 1fr2B1 GLY 94 HA3 -0.01 -0.00 0.46 -0.51 4.01 3.94 1fr2B1 GLY 95 H -0.01 0.13 0.20 -0.55 8.43 8.20 1fr2B1 GLY 95 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 1fr2B1 GLY 95 HA3 -0.01 0.00 0.34 -0.51 4.01 3.84 1fr2B1 ARG 96 H -0.02 0.52 -0.35 -0.55 8.46 8.06 1fr2B1 ARG 96 HA -0.05 0.08 0.84 -0.75 4.34 4.46 1fr2B1 ARG 96 HB2 -0.03 0.07 0.24 -0.04 1.90 2.14 1fr2B1 ARG 96 HB3 -0.03 0.01 0.08 -0.04 1.80 1.83 1fr2B1 ARG 96 HG2 -0.01 0.02 0.01 -0.04 1.67 1.64 1fr2B1 ARG 96 HG3 -0.02 -0.09 -0.07 -0.04 1.67 1.45 1fr2B1 ARG 96 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1fr2B1 ARG 96 HD3 -0.02 0.03 0.04 -0.04 3.22 3.24 1fr2B1 LYS 97 H -0.10 0.16 0.09 -0.55 8.42 8.01 1fr2B1 LYS 97 HA -0.06 0.16 0.87 -0.75 4.32 4.54 1fr2B1 LYS 97 HB2 0.07 0.02 -0.03 -0.04 1.87 1.89 1fr2B1 LYS 97 HB3 0.24 -0.03 0.06 -0.04 1.79 2.01 1fr2B1 LYS 97 HG2 0.03 0.01 -0.16 -0.04 1.46 1.31 1fr2B1 LYS 97 HG3 0.03 0.04 -0.40 -0.04 1.46 1.09 1fr2B1 LYS 97 HD2 0.12 -0.01 -0.06 -0.04 1.69 1.70 1fr2B1 LYS 97 HD3 0.16 -0.04 -0.04 -0.04 1.68 1.71 1fr2B1 LYS 97 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.87 1fr2B1 LYS 97 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1fr2B1 VAL 98 H -0.22 0.04 0.08 -0.55 8.24 7.59 1fr2B1 VAL 98 HA -0.45 0.16 1.02 -0.75 4.13 4.11 1fr2B1 VAL 98 HB -0.45 0.11 -0.17 -0.04 2.12 1.57 1fr2B1 VAL 98 HG13 -1.01 -0.04 -0.22 -0.04 0.97 -0.35 1fr2B1 VAL 98 HG23 -0.21 0.01 -0.10 -0.04 0.95 0.61 1fr2B1 TYR 99 H -0.20 0.43 0.12 -0.55 8.29 8.10 1fr2B1 TYR 99 HA -0.08 0.09 0.50 -0.75 4.56 4.32 1fr2B1 TYR 99 HB2 -0.28 -0.05 0.06 -0.04 3.06 2.75 1fr2B1 TYR 99 HB3 0.03 0.03 -0.01 -0.04 2.98 2.98 1fr2B1 TYR 99 HD2 -0.26 0.12 -0.21 -0.04 7.15 6.77 1fr2B1 TYR 99 HE2 -0.14 0.11 -0.21 -0.04 6.85 6.57 1fr2B1 GLU 100 H 0.11 0.76 0.33 -0.55 8.60 9.26 1fr2B1 GLU 100 HA 0.16 0.11 0.89 -0.75 4.29 4.69 1fr2B1 GLU 100 HB2 0.05 -0.02 -0.08 -0.04 2.09 2.00 1fr2B1 GLU 100 HB3 0.16 0.04 -0.04 -0.04 1.99 2.12 1fr2B1 GLU 100 HG2 0.08 -0.00 -0.14 -0.04 2.34 2.24 1fr2B1 GLU 100 HG3 0.03 0.15 -0.22 -0.04 2.34 2.25 1fr2B1 LEU 101 H 0.21 0.10 0.15 -0.55 8.37 8.28 1fr2B1 LEU 101 HA 0.09 0.31 0.95 -0.75 4.35 4.95 1fr2B1 LEU 101 HB2 0.38 -0.07 0.10 -0.04 1.64 2.00 1fr2B1 LEU 101 HB3 0.26 0.05 0.01 -0.04 1.64 1.91 1fr2B1 LEU 101 HG 0.18 -0.03 -0.02 -0.04 1.64 1.73 1fr2B1 LEU 101 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.73 1fr2B1 LEU 101 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1fr2B1 HIS 102 H 0.01 0.67 0.38 -0.55 8.41 8.93 1fr2B1 HIS 102 HA -0.02 0.08 0.78 -0.75 4.63 4.71 1fr2B1 HIS 102 HB2 -0.61 -0.01 -0.20 -0.04 3.26 2.40 1fr2B1 HIS 102 HB3 -0.15 0.05 -0.06 -0.04 3.20 3.00 1fr2B1 HIS 102 HD2 -0.02 0.07 -0.26 -0.04 6.97 6.71 1fr2B1 HIS 102 HE1 -0.36 -0.03 -0.09 -0.04 7.75 7.23 1fr2B1 HIS 103 H -0.18 0.11 0.09 -0.55 8.41 7.89 1fr2B1 HIS 103 HA -0.23 0.38 1.09 -0.75 4.63 5.12 1fr2B1 HIS 103 HB2 -0.20 -0.18 0.07 -0.04 3.26 2.91 1fr2B1 HIS 103 HB3 -0.19 0.20 -0.08 -0.04 3.20 3.07 1fr2B1 HIS 103 HD2 -0.21 0.21 -0.05 -0.04 6.97 6.87 1fr2B1 HIS 103 HE1 -1.66 -0.07 -0.06 -0.04 7.75 5.92 1fr2B1 ASP 104 H -0.14 0.57 0.10 -0.55 8.40 8.38 1fr2B1 ASP 104 HA -0.09 0.07 0.20 -0.75 4.63 4.06 1fr2B1 ASP 104 HB2 -0.01 0.07 -0.08 -0.04 2.71 2.65 1fr2B1 ASP 104 HB3 -0.02 -0.11 0.10 -0.04 2.70 2.63 1fr2B1 LYS 105 H -0.03 0.07 -0.00 -0.55 8.42 7.91 1fr2B1 LYS 105 HA -0.01 0.19 0.78 -0.75 4.32 4.52 1fr2B1 LYS 105 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 1fr2B1 LYS 105 HB3 -0.02 -0.11 0.10 -0.04 1.79 1.72 1fr2B1 LYS 105 HG2 -0.03 0.04 -0.31 -0.04 1.46 1.12 1fr2B1 LYS 105 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.42 1fr2B1 LYS 105 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 1fr2B1 LYS 105 HD3 -0.02 -0.09 -0.10 -0.04 1.68 1.43 1fr2B1 LYS 105 HE2 -0.02 0.00 -0.49 -0.04 2.99 2.43 1fr2B1 LYS 105 HE3 -0.01 -0.00 -0.10 -0.04 2.99 2.83 1fr2B1 PRO 106 HA -0.01 0.09 0.37 -0.51 4.44 4.38 1fr2B1 PRO 106 HB2 -0.00 -0.18 0.06 -0.04 2.28 2.12 1fr2B1 PRO 106 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1fr2B1 PRO 106 HG2 0.03 0.04 0.09 -0.04 2.03 2.14 1fr2B1 PRO 106 HG3 0.05 0.17 0.08 -0.04 2.03 2.29 1fr2B1 PRO 106 HD2 -0.00 0.03 0.16 -0.04 3.68 3.83 1fr2B1 PRO 106 HD3 -0.00 0.37 0.27 -0.04 3.65 4.25 1fr2B1 ILE 107 H -0.14 0.19 0.16 -0.55 8.25 7.91 1fr2B1 ILE 107 HA -0.17 0.33 0.48 -0.75 4.18 4.06 1fr2B1 ILE 107 HB -0.22 -0.06 0.09 -0.04 1.89 1.67 1fr2B1 ILE 107 HG12 -0.56 0.15 -0.16 -0.04 1.49 0.88 1fr2B1 ILE 107 HG13 -0.64 0.01 0.00 -0.04 1.21 0.54 1fr2B1 ILE 107 HG23 -0.19 0.00 -0.07 -0.04 0.93 0.63 1fr2B1 ILE 107 HD13 -0.90 -0.01 -0.02 -0.04 0.88 -0.09 1fr2B1 SER 108 H -0.06 0.07 -0.22 -0.55 8.46 7.70 1fr2B1 SER 108 HA -0.05 0.09 0.39 -0.75 4.49 4.17 1fr2B1 SER 108 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 1fr2B1 SER 108 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.93 1fr2B1 GLN 109 H -0.03 0.18 -0.40 -0.55 8.47 7.67 1fr2B1 GLN 109 HA -0.02 0.17 0.70 -0.75 4.36 4.46 1fr2B1 GLN 109 HB2 -0.02 0.06 0.04 -0.04 2.15 2.19 1fr2B1 GLN 109 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 1fr2B1 GLN 109 HG2 -0.01 0.03 -0.00 -0.04 2.40 2.38 1fr2B1 GLN 109 HG3 -0.01 -0.09 -0.10 -0.04 2.39 2.15 1fr2B1 GLN 109 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1fr2B1 GLN 109 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1fr2B1 GLY 110 H -0.05 0.38 -0.59 -0.55 8.43 7.63 1fr2B1 GLY 110 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 1fr2B1 GLY 110 HA3 -0.03 0.09 0.59 -0.51 4.01 4.15 1fr2B1 GLY 111 H -0.06 0.37 -0.15 -0.55 8.43 8.04 1fr2B1 GLY 111 HA2 -0.04 -0.02 0.40 -0.51 4.01 3.84 1fr2B1 GLY 111 HA3 -0.07 0.23 -0.09 -0.51 4.01 3.58 1fr2B1 GLU 112 H -0.04 0.07 0.12 -0.55 8.60 8.20 1fr2B1 GLU 112 HA -0.07 0.10 0.36 -0.75 4.29 3.93 1fr2B1 GLU 112 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.17 1fr2B1 GLU 112 HB3 0.00 -0.17 0.03 -0.04 1.99 1.81 1fr2B1 GLU 112 HG2 -0.01 0.07 0.08 -0.04 2.34 2.44 1fr2B1 GLU 112 HG3 0.00 -0.03 0.04 -0.04 2.34 2.30 1fr2B1 VAL 113 H -0.13 0.16 0.16 -0.55 8.24 7.88 1fr2B1 VAL 113 HA -0.53 0.12 0.40 -0.75 4.13 3.37 1fr2B1 VAL 113 HB -0.36 -0.00 0.07 -0.04 2.12 1.79 1fr2B1 VAL 113 HG13 -0.83 0.01 -0.13 -0.04 0.97 -0.02 1fr2B1 VAL 113 HG23 -0.31 0.04 -0.03 -0.04 0.95 0.61 1fr2B1 TYR 114 H 0.03 0.02 -0.10 -0.55 8.29 7.69 1fr2B1 TYR 114 HA -0.27 0.28 0.69 -0.75 4.56 4.50 1fr2B1 TYR 114 HB2 -0.03 0.06 -0.12 -0.04 3.06 2.93 1fr2B1 TYR 114 HB3 -0.11 -0.03 -0.11 -0.04 2.98 2.68 1fr2B1 TYR 114 HD2 -0.16 -0.01 -0.13 -0.04 7.15 6.81 1fr2B1 TYR 114 HE2 0.11 0.11 -0.33 -0.04 6.85 6.71 1fr2B1 ASP 115 H 0.02 0.07 -0.29 -0.55 8.40 7.65 1fr2B1 ASP 115 HA 0.02 0.10 0.74 -0.75 4.63 4.74 1fr2B1 ASP 115 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 1fr2B1 ASP 115 HB3 0.01 0.03 0.09 -0.04 2.70 2.80 1fr2B1 MET 116 H 0.02 0.92 0.35 -0.55 8.47 9.22 1fr2B1 MET 116 HA 0.03 0.13 0.26 -0.75 4.52 4.18 1fr2B1 MET 116 HB2 0.06 0.01 0.02 -0.04 2.15 2.20 1fr2B1 MET 116 HB3 0.08 -0.04 0.03 -0.04 2.03 2.06 1fr2B1 MET 116 HG2 0.25 -0.01 -0.06 -0.04 2.63 2.77 1fr2B1 MET 116 HG3 0.06 0.13 0.08 -0.04 2.56 2.79 1fr2B1 MET 116 HE3 0.10 0.04 -0.20 -0.04 2.10 2.00 1fr2B1 ASP 117 H 0.02 0.03 -0.25 -0.55 8.40 7.65 1fr2B1 ASP 117 HA 0.02 0.16 0.71 -0.75 4.63 4.77 1fr2B1 ASP 117 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 1fr2B1 ASP 117 HB3 0.01 0.10 0.12 -0.04 2.70 2.89 1fr2B1 ASN 118 H 0.01 0.48 -0.39 -0.55 8.53 8.08 1fr2B1 ASN 118 HA -0.00 0.16 0.89 -0.75 4.76 5.05 1fr2B1 ASN 118 HB2 0.01 -0.13 0.04 -0.04 2.88 2.75 1fr2B1 ASN 118 HB3 0.03 0.24 0.08 -0.04 2.79 3.09 1fr2B1 ASN 118 HD21 -0.01 0.37 -0.00 -0.04 7.03 7.35 1fr2B1 ASN 118 HD22 0.04 0.43 0.01 -0.04 7.74 8.18 1fr2B1 ILE 119 H 0.00 0.27 -0.33 -0.55 8.25 7.64 1fr2B1 ILE 119 HA -0.16 0.34 1.13 -0.75 4.18 4.74 1fr2B1 ILE 119 HB 0.05 -0.05 0.06 -0.04 1.89 1.92 1fr2B1 ILE 119 HG12 -0.24 0.07 -0.20 -0.04 1.49 1.09 1fr2B1 ILE 119 HG13 -0.03 0.04 -0.34 -0.04 1.21 0.85 1fr2B1 ILE 119 HG23 0.07 -0.00 -0.11 -0.04 0.93 0.84 1fr2B1 ILE 119 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 1fr2B1 ARG 120 H -0.03 0.64 0.36 -0.55 8.46 8.88 1fr2B1 ARG 120 HA 0.08 0.24 0.82 -0.75 4.34 4.72 1fr2B1 ARG 120 HB2 0.18 -0.09 -0.07 -0.04 1.90 1.87 1fr2B1 ARG 120 HB3 0.09 0.02 -0.11 -0.04 1.80 1.76 1fr2B1 ARG 120 HG2 0.05 -0.19 -0.59 -0.04 1.67 0.90 1fr2B1 ARG 120 HG3 0.14 0.17 -0.17 -0.04 1.67 1.77 1fr2B1 ARG 120 HD2 0.08 0.09 -0.54 -0.04 3.22 2.81 1fr2B1 ARG 120 HD3 0.07 0.05 -0.21 -0.04 3.22 3.09 1fr2B1 VAL 121 H 0.08 0.73 0.20 -0.55 8.24 8.70 1fr2B1 VAL 121 HA 0.07 0.17 0.92 -0.75 4.13 4.54 1fr2B1 VAL 121 HB -0.17 -0.07 0.08 -0.04 2.12 1.93 1fr2B1 VAL 121 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.67 1fr2B1 VAL 121 HG23 0.10 0.01 -0.16 -0.04 0.95 0.86 1fr2B1 THR 122 H 0.05 0.73 0.35 -0.55 8.28 8.86 1fr2B1 THR 122 HA 0.02 0.34 1.09 -0.75 4.39 5.09 1fr2B1 THR 122 HB -0.03 -0.00 0.00 -0.04 4.32 4.25 1fr2B1 THR 122 HG23 -0.13 0.00 -0.32 -0.04 1.22 0.73 1fr2B1 THR 123 H 0.03 0.43 0.07 -0.55 8.28 8.26 1fr2B1 THR 123 HA -0.17 0.17 0.77 -0.75 4.39 4.40 1fr2B1 THR 123 HB -0.14 0.16 0.12 -0.04 4.32 4.41 1fr2B1 THR 123 HG23 -0.06 0.00 -0.13 -0.04 1.22 0.99 1fr2B1 PRO 124 HA 0.06 0.04 0.39 -0.51 4.44 4.41 1fr2B1 PRO 124 HB2 -0.05 0.07 0.15 -0.04 2.28 2.41 1fr2B1 PRO 124 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1fr2B1 PRO 124 HG2 -0.11 0.07 -0.32 -0.04 2.03 1.63 1fr2B1 PRO 124 HG3 -0.07 0.11 -0.07 -0.04 2.03 1.95 1fr2B1 PRO 124 HD2 -0.18 0.23 0.04 -0.04 3.68 3.74 1fr2B1 PRO 124 HD3 -0.23 0.15 -0.06 -0.04 3.65 3.47 1fr2B1 LYS 125 H -0.04 0.55 -0.10 -0.55 8.42 8.28 1fr2B1 LYS 125 HA -0.01 0.03 0.28 -0.75 4.32 3.87 1fr2B1 LYS 125 HB2 -0.02 0.11 -0.08 -0.04 1.87 1.84 1fr2B1 LYS 125 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 1fr2B1 LYS 125 HG2 -0.01 -0.02 -0.21 -0.04 1.46 1.19 1fr2B1 LYS 125 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1fr2B1 LYS 125 HD2 -0.01 0.16 0.05 -0.04 1.69 1.84 1fr2B1 LYS 125 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1fr2B1 LYS 125 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1fr2B1 LYS 125 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1fr2B1 ARG 126 H 0.00 0.07 -0.26 -0.55 8.46 7.73 1fr2B1 ARG 126 HA 0.00 0.07 0.40 -0.75 4.34 4.06 1fr2B1 ARG 126 HB2 -0.00 0.00 0.05 -0.04 1.90 1.90 1fr2B1 ARG 126 HB3 0.00 0.03 0.11 -0.04 1.80 1.91 1fr2B1 ARG 126 HG2 -0.01 0.05 -0.42 -0.04 1.67 1.25 1fr2B1 ARG 126 HG3 -0.03 0.01 -0.26 -0.04 1.67 1.35 1fr2B1 ARG 126 HD2 -0.01 -0.07 -0.02 -0.04 3.22 3.08 1fr2B1 ARG 126 HD3 -0.00 0.10 -0.25 -0.04 3.22 3.02 1fr2B1 HIS 127 H 0.10 0.57 -0.23 -0.55 8.41 8.31 1fr2B1 HIS 127 HA -0.10 0.06 0.31 -0.75 4.63 4.14 1fr2B1 HIS 127 HB2 0.01 0.08 -0.05 -0.04 3.26 3.27 1fr2B1 HIS 127 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 1fr2B1 HIS 127 HD2 -0.11 0.00 0.00 -0.04 6.97 6.82 1fr2B1 HIS 127 HE1 0.16 0.01 -0.04 -0.04 7.75 7.83 1fr2B1 ILE 128 H 0.05 0.61 -0.07 -0.55 8.25 8.28 1fr2B1 ILE 128 HA -0.04 -0.02 0.42 -0.75 4.18 3.78 1fr2B1 ILE 128 HB -0.00 0.13 0.11 -0.04 1.89 2.08 1fr2B1 ILE 128 HG12 -0.05 -0.06 0.02 -0.04 1.49 1.35 1fr2B1 ILE 128 HG13 -0.02 0.07 0.07 -0.04 1.21 1.29 1fr2B1 ILE 128 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 1fr2B1 ILE 128 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1fr2B1 ASP 129 H 0.01 0.44 -0.27 -0.55 8.40 8.03 1fr2B1 ASP 129 HA 0.00 0.08 0.40 -0.75 4.63 4.36 1fr2B1 ASP 129 HB2 -0.00 0.07 0.16 -0.04 2.71 2.90 1fr2B1 ASP 129 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.59 1fr2B1 ILE 130 H -0.02 0.62 -0.16 -0.55 8.25 8.14 1fr2B1 ILE 130 HA -0.06 -0.00 0.36 -0.75 4.18 3.72 1fr2B1 ILE 130 HB -0.19 0.07 0.14 -0.04 1.89 1.87 1fr2B1 ILE 130 HG12 -0.09 -0.04 0.01 -0.04 1.49 1.33 1fr2B1 ILE 130 HG13 -0.07 0.06 0.02 -0.04 1.21 1.18 1fr2B1 ILE 130 HG23 -0.33 -0.03 -0.18 -0.04 0.93 0.35 1fr2B1 ILE 130 HD13 -0.21 -0.01 -0.23 -0.04 0.88 0.38 1fr2B1 HIS 131 H 0.05 0.44 -0.18 -0.55 8.41 8.17 1fr2B1 HIS 131 HA 0.02 0.03 0.44 -0.75 4.63 4.37 1fr2B1 HIS 131 HB2 -0.08 0.11 0.08 -0.04 3.26 3.33 1fr2B1 HIS 131 HB3 -0.03 -0.09 0.07 -0.04 3.20 3.11 1fr2B1 HIS 131 HD2 -0.27 0.19 -0.01 -0.04 6.97 6.83 1fr2B1 HIS 131 HE1 0.15 -0.08 0.02 -0.04 7.75 7.80 1fr2B1 ARG 132 H 0.03 0.25 -0.82 -0.55 8.46 7.36 1fr2B1 ARG 132 HA 0.01 0.19 0.14 -0.75 4.34 3.92 1fr2B1 ARG 132 HB2 0.02 0.10 0.35 -0.04 1.90 2.32 1fr2B1 ARG 132 HB3 0.01 -0.12 0.06 -0.04 1.80 1.71 1fr2B1 ARG 132 HG2 0.02 0.10 -0.68 -0.04 1.67 1.06 1fr2B1 ARG 132 HG3 0.01 -0.14 -0.08 -0.04 1.67 1.42 1fr2B1 ARG 132 HD2 -0.00 0.30 -0.09 -0.04 3.22 3.39 1fr2B1 ARG 132 HD3 -0.01 0.15 -0.02 -0.04 3.22 3.30