============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 7 0.840 -133.698 -46.800 -76.509 -99.200 -91.000 PHE 37 1.000 -133.080 -33.505 -79.194 -99.200 -91.000 PHE 41 1.000 -138.953 -30.368 -78.987 -99.200 -91.000 TYR 61 0.840 -130.815 -46.958 -87.595 -99.200 -91.000 PHE 66 1.000 -131.222 -36.400 -82.632 -99.200 -91.000 PHE 68 1.000 -136.217 -35.484 -82.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1nI1 ALA 1 HA 0.02 -0.09 0.17 -0.75 4.34 3.69 3i1nI1 ALA 1 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 3i1nI1 LYS 2 H 0.03 0.04 -0.01 -0.55 8.42 7.93 3i1nI1 LYS 2 HA 0.02 0.23 0.93 -0.75 4.32 4.75 3i1nI1 LYS 2 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 3i1nI1 LYS 2 HB3 0.03 -0.15 0.14 -0.04 1.79 1.76 3i1nI1 LYS 2 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.39 3i1nI1 LYS 2 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 3i1nI1 LYS 2 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 3i1nI1 LYS 2 HD3 0.02 0.29 -0.44 -0.04 1.68 1.50 3i1nI1 LYS 2 HE2 0.03 -0.05 -0.19 -0.04 2.99 2.75 3i1nI1 LYS 2 HE3 0.04 -0.06 -0.08 -0.04 2.99 2.85 3i1nI1 LYS 3 H 0.04 0.14 0.01 -0.55 8.42 8.06 3i1nI1 LYS 3 HA 0.07 0.15 0.57 -0.75 4.32 4.36 3i1nI1 LYS 3 HB2 0.03 0.02 -0.30 -0.04 1.87 1.58 3i1nI1 LYS 3 HB3 0.03 -0.08 0.18 -0.04 1.79 1.88 3i1nI1 LYS 3 HG2 0.04 0.12 0.09 -0.04 1.46 1.66 3i1nI1 LYS 3 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 3i1nI1 LYS 3 HD2 0.05 -0.16 0.12 -0.04 1.69 1.66 3i1nI1 LYS 3 HD3 0.10 0.04 -0.02 -0.04 1.68 1.76 3i1nI1 LYS 3 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 3i1nI1 LYS 3 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 3i1nI1 VAL 4 H 0.04 0.15 0.12 -0.55 8.24 8.00 3i1nI1 VAL 4 HA 0.04 0.04 0.52 -0.75 4.13 3.98 3i1nI1 VAL 4 HB -0.03 0.01 0.14 -0.04 2.12 2.19 3i1nI1 VAL 4 HG13 -0.21 0.01 -0.17 -0.04 0.97 0.56 3i1nI1 VAL 4 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 3i1nI1 GLN 5 H -0.35 -0.03 0.20 -0.55 8.47 7.75 3i1nI1 GLN 5 HA -0.15 0.17 0.79 -0.75 4.36 4.42 3i1nI1 GLN 5 HB2 -0.11 0.01 -0.11 -0.04 2.15 1.89 3i1nI1 GLN 5 HB3 -0.09 -0.06 0.11 -0.04 2.02 1.94 3i1nI1 GLN 5 HG2 -0.29 0.11 -0.17 -0.04 2.40 2.01 3i1nI1 GLN 5 HG3 -0.30 0.02 0.07 -0.04 2.39 2.14 3i1nI1 GLN 5 HE21 -2.63 -0.04 -0.13 -0.04 6.97 4.12 3i1nI1 GLN 5 HE22 -1.61 0.06 -0.22 -0.04 7.69 5.88 3i1nI1 ALA 6 H -0.38 0.06 0.13 -0.55 8.40 7.67 3i1nI1 ALA 6 HA -0.30 0.02 0.39 -0.75 4.34 3.70 3i1nI1 ALA 6 HB3 -0.09 -0.02 0.29 -0.04 1.41 1.55 3i1nI1 TYR 7 H -0.23 0.27 0.14 -0.55 8.29 7.93 3i1nI1 TYR 7 HA 0.03 0.06 0.35 -0.75 4.56 4.25 3i1nI1 TYR 7 HB2 0.05 0.17 0.13 -0.04 3.06 3.37 3i1nI1 TYR 7 HB3 0.05 -0.49 0.52 -0.04 2.98 3.03 3i1nI1 TYR 7 HD2 0.02 0.09 -0.14 -0.04 7.15 7.08 3i1nI1 TYR 7 HE2 0.00 0.13 0.00 -0.04 6.85 6.94 3i1nI1 VAL 8 H 0.16 0.30 0.12 -0.55 8.24 8.26 3i1nI1 VAL 8 HA 0.13 0.16 0.56 -0.75 4.13 4.23 3i1nI1 VAL 8 HB 0.04 -0.08 0.13 -0.04 2.12 2.17 3i1nI1 VAL 8 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 3i1nI1 VAL 8 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 3i1nI1 LYS 9 H 0.04 0.24 0.03 -0.55 8.42 8.18 3i1nI1 LYS 9 HA 0.06 0.03 0.50 -0.75 4.32 4.15 3i1nI1 LYS 9 HB2 0.03 -0.00 0.03 -0.04 1.87 1.88 3i1nI1 LYS 9 HB3 0.05 0.11 -0.03 -0.04 1.79 1.88 3i1nI1 LYS 9 HG2 0.04 -0.07 -0.07 -0.04 1.46 1.32 3i1nI1 LYS 9 HG3 0.02 0.03 0.10 -0.04 1.46 1.57 3i1nI1 LYS 9 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 3i1nI1 LYS 9 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 3i1nI1 LYS 9 HE2 0.02 0.04 -0.18 -0.04 2.99 2.83 3i1nI1 LYS 9 HE3 0.03 -0.02 -0.14 -0.04 2.99 2.83 3i1nI1 LEU 10 H -0.01 0.18 -0.03 -0.55 8.37 7.97 3i1nI1 LEU 10 HA -0.03 0.15 0.75 -0.75 4.35 4.46 3i1nI1 LEU 10 HB2 -0.06 0.03 0.02 -0.04 1.64 1.58 3i1nI1 LEU 10 HB3 -0.03 0.08 -0.02 -0.04 1.64 1.63 3i1nI1 LEU 10 HG -0.01 -0.23 -0.26 -0.04 1.64 1.11 3i1nI1 LEU 10 HD13 -0.07 0.01 0.09 -0.04 0.93 0.92 3i1nI1 LEU 10 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 3i1nI1 GLN 11 H -0.04 0.29 0.08 -0.55 8.47 8.25 3i1nI1 GLN 11 HA -0.13 0.14 0.45 -0.75 4.36 4.07 3i1nI1 GLN 11 HB2 -0.13 -0.18 -0.00 -0.04 2.15 1.80 3i1nI1 GLN 11 HB3 -0.23 0.15 -0.01 -0.04 2.02 1.88 3i1nI1 GLN 11 HG2 -0.04 0.31 -0.38 -0.04 2.40 2.25 3i1nI1 GLN 11 HG3 -0.04 -0.19 -0.37 -0.04 2.39 1.74 3i1nI1 GLN 11 HE21 0.01 0.14 -0.38 -0.04 6.97 6.70 3i1nI1 GLN 11 HE22 -0.02 -0.12 -0.52 -0.04 7.69 6.99 3i1nI1 VAL 12 H -0.08 0.09 0.04 -0.55 8.24 7.74 3i1nI1 VAL 12 HA -0.02 0.24 0.94 -0.75 4.13 4.54 3i1nI1 VAL 12 HB -0.02 0.03 0.00 -0.04 2.12 2.10 3i1nI1 VAL 12 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 3i1nI1 VAL 12 HG23 -0.05 -0.06 0.05 -0.04 0.95 0.84 3i1nI1 ALA 13 H -0.02 0.22 0.16 -0.55 8.40 8.21 3i1nI1 ALA 13 HA 0.04 0.21 0.63 -0.75 4.34 4.47 3i1nI1 ALA 13 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 3i1nI1 ALA 14 H 0.10 0.27 -0.22 -0.55 8.40 8.00 3i1nI1 ALA 14 HA 0.34 0.12 0.33 -0.75 4.34 4.38 3i1nI1 ALA 14 HB3 0.22 -0.02 0.07 -0.04 1.41 1.63 3i1nI1 GLY 15 H 0.07 0.03 -0.40 -0.55 8.43 7.59 3i1nI1 GLY 15 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 3i1nI1 GLY 15 HA3 0.04 0.07 0.11 -0.51 4.01 3.72 3i1nI1 MET 16 H 0.04 0.12 -0.37 -0.55 8.47 7.71 3i1nI1 MET 16 HA 0.03 0.20 0.77 -0.75 4.52 4.77 3i1nI1 MET 16 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.21 3i1nI1 MET 16 HB3 -0.00 0.03 0.07 -0.04 2.03 2.09 3i1nI1 MET 16 HG2 0.01 0.07 -0.13 -0.04 2.63 2.54 3i1nI1 MET 16 HG3 0.01 -0.12 -0.12 -0.04 2.56 2.29 3i1nI1 MET 16 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 3i1nI1 ALA 17 H 0.10 0.26 -0.27 -0.55 8.40 7.94 3i1nI1 ALA 17 HA -0.07 -0.02 0.27 -0.75 4.34 3.76 3i1nI1 ALA 17 HB3 0.31 0.02 0.06 -0.04 1.41 1.76 3i1nI1 ASN 18 H -0.29 0.06 0.17 -0.55 8.53 7.92 3i1nI1 ASN 18 HA -0.22 0.02 0.40 -0.75 4.76 4.20 3i1nI1 ASN 18 HB2 0.02 -0.07 -0.12 -0.04 2.88 2.67 3i1nI1 ASN 18 HB3 0.01 0.05 0.10 -0.04 2.79 2.91 3i1nI1 ASN 18 HD21 0.06 0.15 0.12 -0.04 7.03 7.31 3i1nI1 ASN 18 HD22 0.05 -0.04 0.01 -0.04 7.74 7.71 3i1nI1 PRO 19 HA -0.04 0.13 0.63 -0.51 4.44 4.65 3i1nI1 PRO 19 HB2 -0.06 -0.12 0.00 -0.04 2.28 2.06 3i1nI1 PRO 19 HB3 -0.05 0.11 0.09 -0.04 2.02 2.12 3i1nI1 PRO 19 HG2 -0.14 -0.07 -0.03 -0.04 2.03 1.75 3i1nI1 PRO 19 HG3 -0.11 0.00 0.02 -0.04 2.03 1.91 3i1nI1 PRO 19 HD2 -0.23 -0.05 0.18 -0.04 3.68 3.53 3i1nI1 PRO 19 HD3 -0.12 0.61 -0.06 -0.04 3.65 4.05 3i1nI1 SER 20 H -0.04 0.14 0.18 -0.55 8.46 8.19 3i1nI1 SER 20 HA -0.05 0.10 1.02 -0.75 4.49 4.81 3i1nI1 SER 20 HB2 -0.02 0.09 -0.06 -0.04 3.95 3.92 3i1nI1 SER 20 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 3i1nI1 PRO 21 HA -0.02 0.12 0.48 -0.51 4.44 4.51 3i1nI1 PRO 21 HB2 -0.02 0.05 0.05 -0.04 2.28 2.31 3i1nI1 PRO 21 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 3i1nI1 PRO 21 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 3i1nI1 PRO 21 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 3i1nI1 PRO 21 HD2 -0.03 0.03 0.26 -0.04 3.68 3.90 3i1nI1 PRO 21 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 3i1nI1 PRO 22 HA -0.03 0.13 0.46 -0.51 4.44 4.48 3i1nI1 PRO 22 HB2 -0.06 0.02 -0.15 -0.04 2.28 2.05 3i1nI1 PRO 22 HB3 -0.04 0.04 0.02 -0.04 2.02 2.00 3i1nI1 PRO 22 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 3i1nI1 PRO 22 HG3 -0.03 0.06 0.01 -0.04 2.03 2.03 3i1nI1 PRO 22 HD2 -0.05 -0.06 -0.06 -0.04 3.68 3.47 3i1nI1 PRO 22 HD3 -0.03 0.11 0.13 -0.04 3.65 3.82 3i1nI1 VAL 23 H -0.06 0.01 -0.77 -0.55 8.24 6.87 3i1nI1 VAL 23 HA -0.06 0.17 0.65 -0.75 4.13 4.14 3i1nI1 VAL 23 HB -0.12 -0.05 -0.06 -0.04 2.12 1.84 3i1nI1 VAL 23 HG13 -0.11 0.04 -0.23 -0.04 0.97 0.63 3i1nI1 VAL 23 HG23 -0.14 -0.03 -0.14 -0.04 0.95 0.60 3i1nI1 GLY 24 H -0.08 0.26 0.09 -0.55 8.43 8.15 3i1nI1 GLY 24 HA2 -0.04 0.04 0.47 -0.51 4.01 3.96 3i1nI1 GLY 24 HA3 -0.04 0.20 0.50 -0.51 4.01 4.16 3i1nI1 PRO 25 HA -0.03 0.07 0.49 -0.51 4.44 4.46 3i1nI1 PRO 25 HB2 -0.02 0.05 0.04 -0.04 2.28 2.30 3i1nI1 PRO 25 HB3 -0.02 0.00 0.09 -0.04 2.02 2.06 3i1nI1 PRO 25 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 3i1nI1 PRO 25 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.06 3i1nI1 PRO 25 HD2 -0.03 0.32 0.34 -0.04 3.68 4.27 3i1nI1 PRO 25 HD3 -0.03 0.06 0.25 -0.04 3.65 3.89 3i1nI1 ALA 26 H -0.04 0.46 -0.14 -0.55 8.40 8.14 3i1nI1 ALA 26 HA -0.04 0.06 0.32 -0.75 4.34 3.94 3i1nI1 ALA 26 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 3i1nI1 LEU 27 H -0.07 0.20 -0.78 -0.55 8.37 7.18 3i1nI1 LEU 27 HA -0.09 0.10 0.36 -0.75 4.35 3.97 3i1nI1 LEU 27 HB2 -0.27 0.02 0.08 -0.04 1.64 1.43 3i1nI1 LEU 27 HB3 -0.15 -0.13 -0.05 -0.04 1.64 1.27 3i1nI1 LEU 27 HG -0.08 0.40 -0.03 -0.04 1.64 1.89 3i1nI1 LEU 27 HD13 -0.10 -0.03 -0.39 -0.04 0.93 0.37 3i1nI1 LEU 27 HD23 -0.16 -0.11 0.09 -0.04 0.89 0.67 3i1nI1 GLY 28 H -0.05 0.33 -0.59 -0.55 8.43 7.57 3i1nI1 GLY 28 HA2 -0.11 0.02 0.43 -0.51 4.01 3.84 3i1nI1 GLY 28 HA3 -0.09 -0.03 0.20 -0.51 4.01 3.59 3i1nI1 GLN 29 H -0.07 0.23 -0.09 -0.55 8.47 8.00 3i1nI1 GLN 29 HA -0.05 0.13 0.83 -0.75 4.36 4.51 3i1nI1 GLN 29 HB2 -0.04 0.20 -0.02 -0.04 2.15 2.25 3i1nI1 GLN 29 HB3 -0.04 0.00 0.17 -0.04 2.02 2.11 3i1nI1 GLN 29 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 3i1nI1 GLN 29 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.36 3i1nI1 GLN 29 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 3i1nI1 GLN 29 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 3i1nI1 GLN 30 H -0.07 -0.46 0.12 -0.55 8.47 7.51 3i1nI1 GLN 30 HA -0.04 0.12 0.41 -0.75 4.36 4.10 3i1nI1 GLN 30 HB2 -0.06 0.05 0.14 -0.04 2.15 2.24 3i1nI1 GLN 30 HB3 -0.06 0.19 -0.05 -0.04 2.02 2.06 3i1nI1 GLN 30 HG2 -0.09 0.05 -0.37 -0.04 2.40 1.94 3i1nI1 GLN 30 HG3 -0.08 0.01 -0.13 -0.04 2.39 2.15 3i1nI1 GLN 30 HE21 -0.07 0.05 -0.17 -0.04 6.97 6.73 3i1nI1 GLN 30 HE22 -0.06 0.06 -0.17 -0.04 7.69 7.48 3i1nI1 GLY 31 H -0.08 -0.59 0.19 -0.55 8.43 7.40 3i1nI1 GLY 31 HA2 -0.00 0.07 0.28 -0.51 4.01 3.84 3i1nI1 GLY 31 HA3 -0.01 0.23 0.52 -0.51 4.01 4.25 3i1nI1 VAL 32 H -0.15 -0.34 0.04 -0.55 8.24 7.24 3i1nI1 VAL 32 HA -0.45 0.20 0.83 -0.75 4.13 3.96 3i1nI1 VAL 32 HB -0.33 -0.18 0.03 -0.04 2.12 1.60 3i1nI1 VAL 32 HG13 -0.45 0.04 -0.34 -0.04 0.97 0.18 3i1nI1 VAL 32 HG23 -1.37 0.03 -0.20 -0.04 0.95 -0.63 3i1nI1 ASN 33 H 0.17 0.16 0.04 -0.55 8.53 8.35 3i1nI1 ASN 33 HA 0.04 0.18 0.66 -0.75 4.76 4.89 3i1nI1 ASN 33 HB2 0.11 0.14 0.07 -0.04 2.88 3.16 3i1nI1 ASN 33 HB3 0.17 -0.12 0.21 -0.04 2.79 3.01 3i1nI1 ASN 33 HD21 0.05 0.06 -0.01 -0.04 7.03 7.09 3i1nI1 ASN 33 HD22 0.06 0.06 -0.01 -0.04 7.74 7.81 3i1nI1 ILE 34 H 0.03 0.29 0.21 -0.55 8.25 8.23 3i1nI1 ILE 34 HA 0.06 0.12 0.24 -0.75 4.18 3.85 3i1nI1 ILE 34 HB 0.02 -0.06 0.01 -0.04 1.89 1.82 3i1nI1 ILE 34 HG12 0.00 -0.05 0.18 -0.04 1.49 1.59 3i1nI1 ILE 34 HG13 -0.01 -0.04 -0.02 -0.04 1.21 1.10 3i1nI1 ILE 34 HG23 -0.01 0.02 0.01 -0.04 0.93 0.91 3i1nI1 ILE 34 HD13 -0.02 0.13 0.05 -0.04 0.88 0.99 3i1nI1 MET 35 H 0.08 -0.13 -0.72 -0.55 8.47 7.16 3i1nI1 MET 35 HA 0.07 0.29 0.81 -0.75 4.52 4.94 3i1nI1 MET 35 HB2 0.05 -0.03 -0.05 -0.04 2.15 2.08 3i1nI1 MET 35 HB3 0.06 -0.01 -0.07 -0.04 2.03 1.96 3i1nI1 MET 35 HG2 0.04 0.08 0.02 -0.04 2.63 2.73 3i1nI1 MET 35 HG3 0.04 0.00 -0.02 -0.04 2.56 2.53 3i1nI1 MET 35 HE3 0.05 -0.01 -0.15 -0.04 2.10 1.95 3i1nI1 GLU 36 H 0.15 0.13 -0.05 -0.55 8.60 8.28 3i1nI1 GLU 36 HA 0.11 0.15 0.62 -0.75 4.29 4.41 3i1nI1 GLU 36 HB2 0.14 -0.06 0.16 -0.04 2.09 2.29 3i1nI1 GLU 36 HB3 0.22 0.02 0.09 -0.04 1.99 2.29 3i1nI1 GLU 36 HG2 0.07 0.05 0.09 -0.04 2.34 2.50 3i1nI1 GLU 36 HG3 0.07 0.01 0.10 -0.04 2.34 2.48 3i1nI1 PHE 37 H 0.30 0.32 -0.39 -0.55 8.34 8.01 3i1nI1 PHE 37 HA 0.14 0.05 0.56 -0.75 4.62 4.62 3i1nI1 PHE 37 HB2 0.08 0.09 -0.05 -0.04 3.15 3.24 3i1nI1 PHE 37 HB3 -0.02 0.08 -0.00 -0.04 3.06 3.08 3i1nI1 PHE 37 HD2 -0.18 -0.04 0.00 -0.04 7.28 7.02 3i1nI1 PHE 37 HE2 -0.38 0.05 -0.01 -0.04 7.38 7.01 3i1nI1 PHE 37 HZ -0.25 0.03 -0.03 -0.04 7.32 7.03 3i1nI1 CYS 38 H 0.21 0.14 -0.88 -0.55 8.50 7.41 3i1nI1 CYS 38 HA 0.26 0.15 0.80 -0.75 4.58 5.03 3i1nI1 CYS 38 HB2 0.12 0.02 0.08 -0.04 2.97 3.15 3i1nI1 CYS 38 HB3 0.11 0.06 -0.16 -0.04 2.97 2.94 3i1nI1 LYS 39 H 0.21 0.18 -0.04 -0.55 8.42 8.22 3i1nI1 LYS 39 HA 0.11 0.29 0.93 -0.75 4.32 4.89 3i1nI1 LYS 39 HB2 0.08 0.04 0.03 -0.04 1.87 1.98 3i1nI1 LYS 39 HB3 0.07 -0.01 0.24 -0.04 1.79 2.05 3i1nI1 LYS 39 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 3i1nI1 LYS 39 HG3 0.02 0.01 -0.20 -0.04 1.46 1.25 3i1nI1 LYS 39 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3i1nI1 LYS 39 HD3 0.05 0.03 0.08 -0.04 1.68 1.79 3i1nI1 LYS 39 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 3i1nI1 LYS 39 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 3i1nI1 ALA 40 H 0.14 0.22 0.19 -0.55 8.40 8.40 3i1nI1 ALA 40 HA -0.04 0.13 0.43 -0.75 4.34 4.11 3i1nI1 ALA 40 HB3 -0.16 0.03 0.13 -0.04 1.41 1.37 3i1nI1 PHE 41 H 0.66 0.03 -0.30 -0.55 8.34 8.19 3i1nI1 PHE 41 HA 0.39 0.17 0.43 -0.75 4.62 4.86 3i1nI1 PHE 41 HB2 0.64 0.06 0.02 -0.04 3.15 3.84 3i1nI1 PHE 41 HB3 0.34 -0.05 -0.04 -0.04 3.06 3.27 3i1nI1 PHE 41 HD2 0.31 -0.00 -0.05 -0.04 7.28 7.49 3i1nI1 PHE 41 HE2 0.10 0.11 -0.01 -0.04 7.38 7.54 3i1nI1 PHE 41 HZ 0.06 -0.09 0.00 -0.04 7.32 7.25 3i1nI1 ASN 42 H 0.35 0.17 -0.31 -0.55 8.53 8.19 3i1nI1 ASN 42 HA -0.15 -0.09 0.51 -0.75 4.76 4.28 3i1nI1 ASN 42 HB2 0.14 0.23 -0.01 -0.04 2.88 3.19 3i1nI1 ASN 42 HB3 0.06 -0.01 0.13 -0.04 2.79 2.94 3i1nI1 ASN 42 HD21 0.23 -0.01 -0.02 -0.04 7.03 7.19 3i1nI1 ASN 42 HD22 0.17 0.21 0.06 -0.04 7.74 8.14 3i1nI1 ALA 43 H 0.03 0.13 -1.01 -0.55 8.40 7.00 3i1nI1 ALA 43 HA -0.02 0.06 0.57 -0.75 4.34 4.20 3i1nI1 ALA 43 HB3 -0.04 0.09 0.10 -0.04 1.41 1.52 3i1nI1 LYS 44 H -0.12 0.38 -0.18 -0.55 8.42 7.94 3i1nI1 LYS 44 HA -0.08 0.13 0.70 -0.75 4.32 4.32 3i1nI1 LYS 44 HB2 -0.10 0.00 -0.13 -0.04 1.87 1.60 3i1nI1 LYS 44 HB3 -0.12 0.04 0.03 -0.04 1.79 1.70 3i1nI1 LYS 44 HG2 -0.07 -0.02 0.04 -0.04 1.46 1.37 3i1nI1 LYS 44 HG3 -0.07 -0.03 0.14 -0.04 1.46 1.46 3i1nI1 LYS 44 HD2 -0.06 0.04 0.17 -0.04 1.69 1.80 3i1nI1 LYS 44 HD3 -0.06 0.01 0.03 -0.04 1.68 1.61 3i1nI1 LYS 44 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 3i1nI1 LYS 44 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 3i1nI1 THR 45 H -0.22 0.01 0.14 -0.55 8.28 7.66 3i1nI1 THR 45 HA -0.26 0.19 0.75 -0.75 4.39 4.31 3i1nI1 THR 45 HB -0.45 -0.16 0.02 -0.04 4.32 3.69 3i1nI1 THR 45 HG23 -0.17 0.02 -0.15 -0.04 1.22 0.89 3i1nI1 ASP 46 H -0.09 0.18 0.06 -0.55 8.40 8.00 3i1nI1 ASP 46 HA -0.03 0.08 0.36 -0.75 4.63 4.29 3i1nI1 ASP 46 HB2 -0.02 0.14 0.06 -0.04 2.71 2.85 3i1nI1 ASP 46 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 3i1nI1 SER 47 H -0.06 -0.04 -0.63 -0.55 8.46 7.19 3i1nI1 SER 47 HA -0.03 0.03 0.27 -0.75 4.49 4.01 3i1nI1 SER 47 HB2 -0.05 0.08 -0.06 -0.04 3.95 3.88 3i1nI1 SER 47 HB3 -0.06 0.07 -0.09 -0.04 3.93 3.81 3i1nI1 ILE 48 H -0.05 0.16 -0.43 -0.55 8.25 7.37 3i1nI1 ILE 48 HA -0.02 0.13 0.77 -0.75 4.18 4.30 3i1nI1 ILE 48 HB -0.02 -0.04 0.01 -0.04 1.89 1.80 3i1nI1 ILE 48 HG12 -0.06 0.15 0.15 -0.04 1.49 1.69 3i1nI1 ILE 48 HG13 -0.05 -0.12 0.26 -0.04 1.21 1.26 3i1nI1 ILE 48 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3i1nI1 ILE 48 HD13 -0.04 -0.03 0.06 -0.04 0.88 0.84 3i1nI1 GLU 49 H -0.04 0.37 0.18 -0.55 8.60 8.57 3i1nI1 GLU 49 HA -0.01 0.09 0.50 -0.75 4.29 4.12 3i1nI1 GLU 49 HB2 -0.00 0.22 -0.19 -0.04 2.09 2.07 3i1nI1 GLU 49 HB3 -0.00 -0.07 -0.18 -0.04 1.99 1.69 3i1nI1 GLU 49 HG2 0.01 -0.19 0.13 -0.04 2.34 2.25 3i1nI1 GLU 49 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 3i1nI1 LYS 50 H 0.01 0.23 0.12 -0.55 8.42 8.23 3i1nI1 LYS 50 HA 0.04 0.15 0.84 -0.75 4.32 4.59 3i1nI1 LYS 50 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 3i1nI1 LYS 50 HB3 0.06 -0.15 -0.31 -0.04 1.79 1.35 3i1nI1 LYS 50 HG2 0.07 0.12 -0.13 -0.04 1.46 1.48 3i1nI1 LYS 50 HG3 0.05 0.01 -0.31 -0.04 1.46 1.17 3i1nI1 LYS 50 HD2 -0.01 -0.11 -0.52 -0.04 1.69 1.01 3i1nI1 LYS 50 HD3 -0.01 0.00 -0.86 -0.04 1.68 0.77 3i1nI1 LYS 50 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 3i1nI1 LYS 50 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 3i1nI1 GLY 51 H 0.06 0.10 -0.02 -0.55 8.43 8.02 3i1nI1 GLY 51 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 3i1nI1 GLY 51 HA3 0.03 0.22 0.59 -0.51 4.01 4.33 3i1nI1 LEU 52 H 0.03 0.17 -0.02 -0.55 8.37 8.01 3i1nI1 LEU 52 HA 0.03 0.17 0.54 -0.75 4.35 4.34 3i1nI1 LEU 52 HB2 0.03 -0.01 0.07 -0.04 1.64 1.69 3i1nI1 LEU 52 HB3 0.03 0.12 -0.02 -0.04 1.64 1.73 3i1nI1 LEU 52 HG 0.02 0.02 -0.04 -0.04 1.64 1.60 3i1nI1 LEU 52 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 3i1nI1 LEU 52 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3i1nI1 PRO 53 HA 0.05 -0.13 0.26 -0.51 4.44 4.11 3i1nI1 PRO 53 HB2 0.03 -0.06 0.11 -0.04 2.28 2.31 3i1nI1 PRO 53 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 3i1nI1 PRO 53 HG2 0.02 -0.05 0.17 -0.04 2.03 2.12 3i1nI1 PRO 53 HG3 0.02 0.28 0.29 -0.04 2.03 2.58 3i1nI1 PRO 53 HD2 0.03 0.06 0.25 -0.04 3.68 3.97 3i1nI1 PRO 53 HD3 0.02 0.21 0.39 -0.04 3.65 4.24 3i1nI1 ILE 54 H 0.10 0.04 -0.08 -0.55 8.25 7.75 3i1nI1 ILE 54 HA 0.10 0.29 0.84 -0.75 4.18 4.67 3i1nI1 ILE 54 HB 0.32 -0.12 0.06 -0.04 1.89 2.11 3i1nI1 ILE 54 HG12 0.09 0.09 -0.20 -0.04 1.49 1.43 3i1nI1 ILE 54 HG13 0.11 0.18 -0.44 -0.04 1.21 1.02 3i1nI1 ILE 54 HG23 0.24 0.00 -0.18 -0.04 0.93 0.95 3i1nI1 ILE 54 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.78 3i1nI1 PRO 55 HA 0.09 0.08 0.64 -0.51 4.44 4.74 3i1nI1 PRO 55 HB2 0.06 0.04 0.06 -0.04 2.28 2.40 3i1nI1 PRO 55 HB3 0.04 -0.06 -0.02 -0.04 2.02 1.94 3i1nI1 PRO 55 HG2 0.05 0.07 -0.07 -0.04 2.03 2.04 3i1nI1 PRO 55 HG3 0.04 0.02 -0.03 -0.04 2.03 2.01 3i1nI1 PRO 55 HD2 0.07 0.29 0.21 -0.04 3.68 4.22 3i1nI1 PRO 55 HD3 0.05 0.08 -0.14 -0.04 3.65 3.60 3i1nI1 VAL 56 H 0.15 0.26 0.19 -0.55 8.24 8.28 3i1nI1 VAL 56 HA 0.13 0.08 0.62 -0.75 4.13 4.20 3i1nI1 VAL 56 HB 0.28 0.12 -0.41 -0.04 2.12 2.07 3i1nI1 VAL 56 HG13 0.49 0.00 -0.22 -0.04 0.97 1.20 3i1nI1 VAL 56 HG23 0.28 0.15 -0.39 -0.04 0.95 0.95 3i1nI1 VAL 57 H 0.11 0.18 0.15 -0.55 8.24 8.13 3i1nI1 VAL 57 HA 0.11 0.04 0.49 -0.75 4.13 4.02 3i1nI1 VAL 57 HB 0.13 -0.13 0.14 -0.04 2.12 2.23 3i1nI1 VAL 57 HG13 0.10 -0.01 0.15 -0.04 0.97 1.17 3i1nI1 VAL 57 HG23 -0.02 0.05 0.13 -0.04 0.95 1.07 3i1nI1 ILE 58 H 0.33 0.24 0.29 -0.55 8.25 8.56 3i1nI1 ILE 58 HA 0.34 0.16 0.53 -0.75 4.18 4.46 3i1nI1 ILE 58 HB 0.10 -0.11 -0.13 -0.04 1.89 1.72 3i1nI1 ILE 58 HG12 0.19 0.04 -0.52 -0.04 1.49 1.15 3i1nI1 ILE 58 HG13 0.07 -0.11 -0.08 -0.04 1.21 1.05 3i1nI1 ILE 58 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3i1nI1 ILE 58 HD13 0.08 0.04 -0.08 -0.04 0.88 0.88 3i1nI1 THR 59 H 0.22 0.38 0.13 -0.55 8.28 8.46 3i1nI1 THR 59 HA 0.08 0.07 0.44 -0.75 4.39 4.23 3i1nI1 THR 59 HB 0.21 -0.05 0.27 -0.04 4.32 4.71 3i1nI1 THR 59 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.20 3i1nI1 VAL 60 H 0.01 0.31 0.35 -0.55 8.24 8.36 3i1nI1 VAL 60 HA 0.25 0.05 0.87 -0.75 4.13 4.55 3i1nI1 VAL 60 HB 0.01 0.02 0.07 -0.04 2.12 2.19 3i1nI1 VAL 60 HG13 0.10 0.07 -0.05 -0.04 0.97 1.04 3i1nI1 VAL 60 HG23 0.11 0.07 -0.22 -0.04 0.95 0.87 3i1nI1 TYR 61 H 0.42 0.05 0.02 -0.55 8.29 8.23 3i1nI1 TYR 61 HA 0.01 0.27 0.85 -0.75 4.56 4.94 3i1nI1 TYR 61 HB2 0.02 -0.27 0.26 -0.04 3.06 3.03 3i1nI1 TYR 61 HB3 0.01 0.06 0.15 -0.04 2.98 3.15 3i1nI1 TYR 61 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.07 3i1nI1 TYR 61 HE2 0.03 0.07 -0.07 -0.04 6.85 6.84 3i1nI1 ALA 62 H 0.19 0.10 0.15 -0.55 8.40 8.30 3i1nI1 ALA 62 HA 0.07 0.26 0.63 -0.75 4.34 4.55 3i1nI1 ALA 62 HB3 0.05 0.02 0.10 -0.04 1.41 1.55 3i1nI1 ASP 63 H 0.11 0.01 0.02 -0.55 8.40 7.99 3i1nI1 ASP 63 HA 0.01 0.16 0.56 -0.75 4.63 4.60 3i1nI1 ASP 63 HB2 -0.05 -0.01 0.13 -0.04 2.71 2.73 3i1nI1 ASP 63 HB3 -0.05 0.03 0.17 -0.04 2.70 2.81 3i1nI1 ARG 64 H 0.04 0.37 -0.40 -0.55 8.46 7.93 3i1nI1 ARG 64 HA 0.04 0.02 0.31 -0.75 4.34 3.96 3i1nI1 ARG 64 HB2 0.02 -0.00 -0.09 -0.04 1.90 1.79 3i1nI1 ARG 64 HB3 0.03 0.18 0.00 -0.04 1.80 1.96 3i1nI1 ARG 64 HG2 0.03 0.00 0.03 -0.04 1.67 1.69 3i1nI1 ARG 64 HG3 0.05 -0.08 0.11 -0.04 1.67 1.70 3i1nI1 ARG 64 HD2 0.04 0.04 -0.05 -0.04 3.22 3.21 3i1nI1 ARG 64 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 3i1nI1 SER 65 H 0.06 0.11 0.21 -0.55 8.46 8.29 3i1nI1 SER 65 HA 0.18 0.04 0.32 -0.75 4.49 4.27 3i1nI1 SER 65 HB2 0.03 0.06 0.23 -0.04 3.95 4.23 3i1nI1 SER 65 HB3 0.09 -0.05 0.26 -0.04 3.93 4.19 3i1nI1 PHE 66 H -0.01 0.17 0.18 -0.55 8.34 8.13 3i1nI1 PHE 66 HA 0.08 0.13 0.38 -0.75 4.62 4.45 3i1nI1 PHE 66 HB2 0.04 -0.01 -0.24 -0.04 3.15 2.90 3i1nI1 PHE 66 HB3 0.01 0.39 -0.32 -0.04 3.06 3.10 3i1nI1 PHE 66 HD2 -0.05 -0.02 -0.22 -0.04 7.28 6.95 3i1nI1 PHE 66 HE2 -0.83 -0.00 -0.14 -0.04 7.38 6.37 3i1nI1 PHE 66 HZ -1.89 -0.00 -0.09 -0.04 7.32 5.31 3i1nI1 THR 67 H 0.22 0.37 -0.07 -0.55 8.28 8.25 3i1nI1 THR 67 HA -0.10 0.15 0.96 -0.75 4.39 4.65 3i1nI1 THR 67 HB -0.01 0.00 -0.05 -0.04 4.32 4.22 3i1nI1 THR 67 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.05 3i1nI1 PHE 68 H -0.26 0.20 0.01 -0.55 8.34 7.74 3i1nI1 PHE 68 HA 0.08 0.10 0.78 -0.75 4.62 4.82 3i1nI1 PHE 68 HB2 0.13 0.02 -0.12 -0.04 3.15 3.14 3i1nI1 PHE 68 HB3 0.15 0.09 -0.07 -0.04 3.06 3.18 3i1nI1 PHE 68 HD2 -0.21 0.01 -0.15 -0.04 7.28 6.89 3i1nI1 PHE 68 HE2 -0.08 -0.00 -0.01 -0.04 7.38 7.24 3i1nI1 PHE 68 HZ 0.09 -0.42 -0.05 -0.04 7.32 6.89 3i1nI1 VAL 69 H 0.08 0.11 0.03 -0.55 8.24 7.90 3i1nI1 VAL 69 HA -0.09 0.07 0.51 -0.75 4.13 3.87 3i1nI1 VAL 69 HB 0.02 -0.04 0.13 -0.04 2.12 2.20 3i1nI1 VAL 69 HG13 -0.02 0.05 -0.07 -0.04 0.97 0.90 3i1nI1 VAL 69 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 3i1nI1 THR 70 H -0.04 0.11 0.20 -0.55 8.28 8.00 3i1nI1 THR 70 HA 0.10 0.10 0.43 -0.75 4.39 4.26 3i1nI1 THR 70 HB 0.06 0.02 0.03 -0.04 4.32 4.39 3i1nI1 THR 70 HG23 -0.04 -0.00 0.00 -0.04 1.22 1.14 3i1nI1 LYS 71 H 0.06 0.15 0.04 -0.55 8.42 8.12 3i1nI1 LYS 71 HA 0.01 0.09 0.43 -0.75 4.32 4.09 3i1nI1 LYS 71 HB2 0.01 -0.00 0.02 -0.04 1.87 1.86 3i1nI1 LYS 71 HB3 0.01 0.13 0.04 -0.04 1.79 1.92 3i1nI1 LYS 71 HG2 0.03 -0.27 0.19 -0.04 1.46 1.37 3i1nI1 LYS 71 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 3i1nI1 LYS 71 HD2 0.01 0.04 -0.22 -0.04 1.69 1.48 3i1nI1 LYS 71 HD3 0.04 -0.01 -0.17 -0.04 1.68 1.50 3i1nI1 LYS 71 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 3i1nI1 LYS 71 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 3i1nI1 THR 72 H 0.03 0.16 0.17 -0.55 8.28 8.10 3i1nI1 THR 72 HA 0.02 0.28 1.02 -0.75 4.39 4.95 3i1nI1 THR 72 HB 0.02 0.14 0.03 -0.04 4.32 4.46 3i1nI1 THR 72 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 3i1nI1 PRO 73 HA 0.04 0.27 0.81 -0.51 4.44 5.06 3i1nI1 PRO 73 HB2 0.03 -0.02 -0.05 -0.04 2.28 2.20 3i1nI1 PRO 73 HB3 0.04 0.09 -0.07 -0.04 2.02 2.04 3i1nI1 PRO 73 HG2 0.02 -0.02 -0.08 -0.04 2.03 1.91 3i1nI1 PRO 73 HG3 0.02 0.00 -0.01 -0.04 2.03 2.01 3i1nI1 PRO 73 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 3i1nI1 PRO 73 HD3 0.02 0.20 0.21 -0.04 3.65 4.04 3i1nI1 PRO 74 HA 0.02 0.02 0.47 -0.51 4.44 4.43 3i1nI1 PRO 74 HB2 0.01 -0.13 0.02 -0.04 2.28 2.15 3i1nI1 PRO 74 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 3i1nI1 PRO 74 HG2 0.02 -0.02 0.16 -0.04 2.03 2.15 3i1nI1 PRO 74 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 3i1nI1 PRO 74 HD2 0.04 0.61 0.26 -0.04 3.68 4.55 3i1nI1 PRO 74 HD3 0.03 0.10 0.09 -0.04 3.65 3.83 3i1nI1 ALA 75 H 0.01 0.18 0.21 -0.55 8.40 8.25 3i1nI1 ALA 75 HA 0.01 0.15 0.42 -0.75 4.34 4.17 3i1nI1 ALA 75 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3i1nI1 ALA 76 H 0.01 0.06 -0.34 -0.55 8.40 7.58 3i1nI1 ALA 76 HA 0.01 0.27 0.59 -0.75 4.34 4.45 3i1nI1 ALA 76 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 3i1nI1 VAL 77 H 0.01 0.36 -0.42 -0.55 8.24 7.64 3i1nI1 VAL 77 HA 0.01 0.24 0.81 -0.75 4.13 4.43 3i1nI1 VAL 77 HB 0.01 0.00 0.18 -0.04 2.12 2.28 3i1nI1 VAL 77 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 3i1nI1 VAL 77 HG23 0.02 0.16 -0.03 -0.04 0.95 1.06 3i1nI1 LEU 78 H 0.01 0.32 -0.49 -0.55 8.37 7.66 3i1nI1 LEU 78 HA 0.01 0.03 0.67 -0.75 4.35 4.30 3i1nI1 LEU 78 HB2 0.01 0.30 0.11 -0.04 1.64 2.02 3i1nI1 LEU 78 HB3 0.01 -0.03 0.18 -0.04 1.64 1.75 3i1nI1 LEU 78 HG 0.01 0.01 -0.08 -0.04 1.64 1.54 3i1nI1 LEU 78 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 3i1nI1 LEU 78 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3i1nI1 LEU 79 H 0.01 0.19 -1.03 -0.55 8.37 6.99 3i1nI1 LEU 79 HA 0.00 0.10 0.50 -0.75 4.35 4.20 3i1nI1 LEU 79 HB2 0.00 0.17 -0.16 -0.04 1.64 1.61 3i1nI1 LEU 79 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.53 3i1nI1 LEU 79 HG 0.01 -0.13 -0.83 -0.04 1.64 0.64 3i1nI1 LEU 79 HD13 0.00 0.06 -0.03 -0.04 0.93 0.92 3i1nI1 LEU 79 HD23 0.00 0.01 -0.08 -0.04 0.89 0.79 3i1nI1 LYS 80 H 0.01 -0.09 -0.07 -0.55 8.42 7.71 3i1nI1 LYS 80 HA 0.00 0.61 0.61 -0.75 4.32 4.79 3i1nI1 LYS 80 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 3i1nI1 LYS 80 HB3 0.00 -0.01 0.13 -0.04 1.79 1.87 3i1nI1 LYS 80 HG2 0.00 0.33 -0.26 -0.04 1.46 1.49 3i1nI1 LYS 80 HG3 0.01 -0.23 -0.24 -0.04 1.46 0.95 3i1nI1 LYS 80 HD2 0.00 0.12 -0.00 -0.04 1.69 1.77 3i1nI1 LYS 80 HD3 0.00 0.21 -0.03 -0.04 1.68 1.82 3i1nI1 LYS 80 HE2 0.01 -0.10 0.06 -0.04 2.99 2.92 3i1nI1 LYS 80 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 3i1nI1 LYS 81 H 0.01 -0.16 0.11 -0.55 8.42 7.82 3i1nI1 LYS 81 HA 0.01 0.29 0.93 -0.75 4.32 4.79 3i1nI1 LYS 81 HB2 0.01 0.02 -0.02 -0.04 1.87 1.83 3i1nI1 LYS 81 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 3i1nI1 LYS 81 HG2 0.01 0.10 0.07 -0.04 1.46 1.59 3i1nI1 LYS 81 HG3 0.01 -0.16 0.15 -0.04 1.46 1.41 3i1nI1 LYS 81 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 3i1nI1 LYS 81 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 3i1nI1 LYS 81 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 3i1nI1 LYS 81 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3i1nI1 ALA 82 H 0.01 -0.09 -0.13 -0.55 8.40 7.65 3i1nI1 ALA 82 HA 0.00 0.26 0.82 -0.75 4.34 4.68 3i1nI1 ALA 82 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 3i1nI1 ALA 83 H 0.00 0.02 -0.42 -0.55 8.40 7.45 3i1nI1 ALA 83 HA 0.00 0.08 0.37 -0.75 4.34 4.03 3i1nI1 ALA 83 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 3i1nI1 GLY 84 H 0.00 -0.00 -0.53 -0.55 8.43 7.35 3i1nI1 GLY 84 HA2 0.00 0.03 0.17 -0.51 4.01 3.71 3i1nI1 GLY 84 HA3 0.00 0.03 0.48 -0.51 4.01 4.01 3i1nI1 ILE 85 H 0.00 0.09 0.08 -0.55 8.25 7.87 3i1nI1 ILE 85 HA 0.00 -0.03 0.24 -0.75 4.18 3.65 3i1nI1 ILE 85 HB 0.00 -0.29 -0.06 -0.04 1.89 1.50 3i1nI1 ILE 85 HG12 0.00 0.19 0.01 -0.04 1.49 1.65 3i1nI1 ILE 85 HG13 0.00 -0.04 0.08 -0.04 1.21 1.21 3i1nI1 ILE 85 HG23 0.00 0.02 0.07 -0.04 0.93 0.99 3i1nI1 ILE 85 HD13 0.00 0.05 -0.23 -0.04 0.88 0.66 3i1nI1 LYS 86 H 0.00 0.08 0.17 -0.55 8.42 8.12 3i1nI1 LYS 86 HA 0.00 0.18 0.66 -0.75 4.32 4.41 3i1nI1 LYS 86 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.80 3i1nI1 LYS 86 HB3 0.00 0.02 0.16 -0.04 1.79 1.94 3i1nI1 LYS 86 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 3i1nI1 LYS 86 HG3 0.00 0.07 0.09 -0.04 1.46 1.58 3i1nI1 LYS 86 HD2 0.00 -0.13 0.14 -0.04 1.69 1.66 3i1nI1 LYS 86 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 3i1nI1 LYS 86 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3i1nI1 LYS 86 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 3i1nI1 SER 87 H 0.00 -0.10 -0.31 -0.55 8.46 7.51 3i1nI1 SER 87 HA 0.00 0.19 0.73 -0.75 4.49 4.66 3i1nI1 SER 87 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 3i1nI1 SER 87 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 3i1nI1 GLY 88 H 0.00 0.17 -0.08 -0.55 8.43 7.97 3i1nI1 GLY 88 HA2 0.00 0.13 0.21 -0.51 4.01 3.85 3i1nI1 GLY 88 HA3 0.00 0.03 0.40 -0.51 4.01 3.94 3i1nI1 SER 89 H 0.00 0.14 0.09 -0.55 8.46 8.14 3i1nI1 SER 89 HA 0.00 0.33 0.51 -0.75 4.49 4.58 3i1nI1 SER 89 HB2 0.00 -0.13 0.18 -0.04 3.95 3.96 3i1nI1 SER 89 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 3i1nI1 GLY 90 H 0.00 0.08 -0.04 -0.55 8.43 7.93 3i1nI1 GLY 90 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 3i1nI1 GLY 90 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 3i1nI1 LYS 91 H 0.00 0.34 0.16 -0.55 8.42 8.37 3i1nI1 LYS 91 HA 0.00 0.14 0.77 -0.75 4.32 4.47 3i1nI1 LYS 91 HB2 0.00 0.04 0.25 -0.04 1.87 2.11 3i1nI1 LYS 91 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 3i1nI1 LYS 91 HG2 -0.00 -0.08 -0.14 -0.04 1.46 1.21 3i1nI1 LYS 91 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 3i1nI1 LYS 91 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 3i1nI1 LYS 91 HD3 -0.00 0.12 -0.02 -0.04 1.68 1.73 3i1nI1 LYS 91 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 3i1nI1 LYS 91 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3i1nI1 PRO 92 HA 0.00 0.29 0.23 -0.51 4.44 4.45 3i1nI1 PRO 92 HB2 0.00 -0.27 0.14 -0.04 2.28 2.10 3i1nI1 PRO 92 HB3 0.00 0.06 -0.05 -0.04 2.02 1.99 3i1nI1 PRO 92 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 3i1nI1 PRO 92 HG3 0.00 -0.05 -0.09 -0.04 2.03 1.85 3i1nI1 PRO 92 HD2 0.00 0.08 -0.03 -0.04 3.68 3.69 3i1nI1 PRO 92 HD3 0.00 0.42 -0.68 -0.04 3.65 3.34 3i1nI1 ASN 93 H 0.00 0.12 0.00 -0.55 8.53 8.11 3i1nI1 ASN 93 HA 0.00 0.28 0.90 -0.75 4.76 5.19 3i1nI1 ASN 93 HB2 0.00 -0.03 0.14 -0.04 2.88 2.95 3i1nI1 ASN 93 HB3 0.00 0.01 0.16 -0.04 2.79 2.92 3i1nI1 ASN 93 HD21 0.00 0.02 -0.06 -0.04 7.03 6.96 3i1nI1 ASN 93 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.65 3i1nI1 LYS 94 H 0.00 0.36 -0.17 -0.55 8.42 8.06 3i1nI1 LYS 94 HA 0.00 0.15 0.69 -0.75 4.32 4.40 3i1nI1 LYS 94 HB2 0.00 0.05 -0.08 -0.04 1.87 1.80 3i1nI1 LYS 94 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 3i1nI1 LYS 94 HG2 0.00 -0.12 -0.46 -0.04 1.46 0.85 3i1nI1 LYS 94 HG3 0.00 0.00 -0.12 -0.04 1.46 1.30 3i1nI1 LYS 94 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.63 3i1nI1 LYS 94 HD3 0.00 0.11 -0.05 -0.04 1.68 1.70 3i1nI1 LYS 94 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 3i1nI1 LYS 94 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 3i1nI1 ASP 95 H 0.00 0.27 0.28 -0.55 8.40 8.40 3i1nI1 ASP 95 HA 0.00 0.07 0.57 -0.75 4.63 4.52 3i1nI1 ASP 95 HB2 0.00 0.08 0.05 -0.04 2.71 2.80 3i1nI1 ASP 95 HB3 0.00 0.00 -0.03 -0.04 2.70 2.63 3i1nI1 LYS 96 H 0.00 0.13 0.09 -0.55 8.42 8.09 3i1nI1 LYS 96 HA 0.00 0.12 0.44 -0.75 4.32 4.13 3i1nI1 LYS 96 HB2 0.00 -0.04 0.18 -0.04 1.87 1.97 3i1nI1 LYS 96 HB3 0.00 0.08 0.23 -0.04 1.79 2.06 3i1nI1 LYS 96 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 3i1nI1 LYS 96 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 3i1nI1 LYS 96 HD2 0.00 -0.09 -0.09 -0.04 1.69 1.47 3i1nI1 LYS 96 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 3i1nI1 LYS 96 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3i1nI1 LYS 96 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 3i1nI1 VAL 97 H 0.00 0.96 0.30 -0.55 8.24 8.94 3i1nI1 VAL 97 HA 0.00 -0.09 0.27 -0.75 4.13 3.55 3i1nI1 VAL 97 HB 0.00 -0.03 0.21 -0.04 2.12 2.26 3i1nI1 VAL 97 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 3i1nI1 VAL 97 HG23 0.00 0.11 0.31 -0.04 0.95 1.33 3i1nI1 GLY 98 H 0.00 0.24 -0.11 -0.55 8.43 8.02 3i1nI1 GLY 98 HA2 0.00 0.22 0.95 -0.51 4.01 4.67 3i1nI1 GLY 98 HA3 0.00 -0.06 0.21 -0.51 4.01 3.64 3i1nI1 LYS 99 H 0.00 0.24 0.12 -0.55 8.42 8.22 3i1nI1 LYS 99 HA 0.00 -0.15 0.54 -0.75 4.32 3.95 3i1nI1 LYS 99 HB2 0.00 0.22 0.15 -0.04 1.87 2.20 3i1nI1 LYS 99 HB3 0.00 0.09 0.16 -0.04 1.79 2.01 3i1nI1 LYS 99 HG2 0.00 -0.08 -0.14 -0.04 1.46 1.21 3i1nI1 LYS 99 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3i1nI1 LYS 99 HD2 0.00 0.07 -0.06 -0.04 1.69 1.66 3i1nI1 LYS 99 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 3i1nI1 LYS 99 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 3i1nI1 LYS 99 HE3 0.00 0.10 -0.01 -0.04 2.99 3.05 3i1nI1 ILE 100 H 0.00 0.10 -0.10 -0.55 8.25 7.70 3i1nI1 ILE 100 HA 0.00 0.23 0.91 -0.75 4.18 4.57 3i1nI1 ILE 100 HB 0.00 0.05 0.08 -0.04 1.89 1.99 3i1nI1 ILE 100 HG12 0.00 -0.12 -0.15 -0.04 1.49 1.18 3i1nI1 ILE 100 HG13 0.00 0.08 -0.01 -0.04 1.21 1.24 3i1nI1 ILE 100 HG23 0.00 -0.08 0.14 -0.04 0.93 0.95 3i1nI1 ILE 100 HD13 0.00 0.05 -0.15 -0.04 0.88 0.75 3i1nI1 SER 101 H 0.00 0.34 0.21 -0.55 8.46 8.46 3i1nI1 SER 101 HA 0.00 -0.05 0.66 -0.75 4.49 4.34 3i1nI1 SER 101 HB2 0.00 -0.05 0.30 -0.04 3.95 4.16 3i1nI1 SER 101 HB3 0.00 0.15 -0.02 -0.04 3.93 4.02 3i1nI1 ARG 102 H 0.00 0.38 0.22 -0.55 8.46 8.51 3i1nI1 ARG 102 HA 0.00 0.13 0.50 -0.75 4.34 4.21 3i1nI1 ARG 102 HB2 0.00 -0.06 0.10 -0.04 1.90 1.90 3i1nI1 ARG 102 HB3 0.00 0.04 0.21 -0.04 1.80 2.01 3i1nI1 ARG 102 HG2 0.00 0.01 -0.23 -0.04 1.67 1.41 3i1nI1 ARG 102 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 3i1nI1 ARG 102 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 3i1nI1 ARG 102 HD3 0.00 0.10 0.01 -0.04 3.22 3.29 3i1nI1 ALA 103 H 0.00 0.08 0.05 -0.55 8.40 7.99 3i1nI1 ALA 103 HA 0.00 0.06 0.41 -0.75 4.34 4.05 3i1nI1 ALA 103 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 3i1nI1 GLN 104 H 0.00 0.02 -0.23 -0.55 8.47 7.71 3i1nI1 GLN 104 HA 0.00 -0.00 0.65 -0.75 4.36 4.26 3i1nI1 GLN 104 HB2 0.00 -0.06 0.11 -0.04 2.15 2.16 3i1nI1 GLN 104 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 3i1nI1 GLN 104 HG2 0.00 0.02 0.00 -0.04 2.40 2.39 3i1nI1 GLN 104 HG3 0.00 -0.11 0.02 -0.04 2.39 2.27 3i1nI1 GLN 104 HE21 0.00 0.07 0.01 -0.04 6.97 7.01 3i1nI1 GLN 104 HE22 0.00 -0.05 -0.00 -0.04 7.69 7.60 3i1nI1 LEU 105 H 0.00 0.05 0.23 -0.55 8.37 8.10 3i1nI1 LEU 105 HA 0.00 -0.03 0.36 -0.75 4.35 3.93 3i1nI1 LEU 105 HB2 0.00 0.59 0.69 -0.04 1.64 2.88 3i1nI1 LEU 105 HB3 0.00 -0.09 0.16 -0.04 1.64 1.67 3i1nI1 LEU 105 HG 0.00 -0.08 -0.24 -0.04 1.64 1.28 3i1nI1 LEU 105 HD13 0.00 0.04 0.00 -0.04 0.93 0.93 3i1nI1 LEU 105 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 3i1nI1 GLN 106 H 0.00 0.31 -0.04 -0.55 8.47 8.20 3i1nI1 GLN 106 HA 0.00 0.14 0.50 -0.75 4.36 4.25 3i1nI1 GLN 106 HB2 0.00 0.23 0.14 -0.04 2.15 2.47 3i1nI1 GLN 106 HB3 0.00 -0.09 0.22 -0.04 2.02 2.11 3i1nI1 GLN 106 HG2 0.00 -0.03 -0.17 -0.04 2.40 2.16 3i1nI1 GLN 106 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 3i1nI1 GLN 106 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3i1nI1 GLN 106 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.61 3i1nI1 GLU 107 H 0.00 0.15 0.11 -0.55 8.60 8.31 3i1nI1 GLU 107 HA 0.00 0.12 0.47 -0.75 4.29 4.12 3i1nI1 GLU 107 HB2 0.00 -0.01 0.03 -0.04 2.09 2.08 3i1nI1 GLU 107 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 3i1nI1 GLU 107 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 3i1nI1 GLU 107 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 3i1nI1 ILE 108 H 0.00 -0.07 -0.40 -0.55 8.25 7.24 3i1nI1 ILE 108 HA 0.00 0.06 0.32 -0.75 4.18 3.81 3i1nI1 ILE 108 HB 0.00 -0.09 0.08 -0.04 1.89 1.85 3i1nI1 ILE 108 HG12 0.01 0.04 0.07 -0.04 1.49 1.56 3i1nI1 ILE 108 HG13 0.00 -0.12 0.08 -0.04 1.21 1.12 3i1nI1 ILE 108 HG23 0.01 0.04 -0.13 -0.04 0.93 0.80 3i1nI1 ILE 108 HD13 0.00 0.03 0.08 -0.04 0.88 0.95 3i1nI1 ALA 109 H 0.00 0.47 -0.20 -0.55 8.40 8.13 3i1nI1 ALA 109 HA 0.00 0.07 0.63 -0.75 4.34 4.29 3i1nI1 ALA 109 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3i1nI1 GLN 110 H 0.00 0.42 -0.17 -0.55 8.47 8.17 3i1nI1 GLN 110 HA 0.00 0.01 0.32 -0.75 4.36 3.94 3i1nI1 GLN 110 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 3i1nI1 GLN 110 HB3 0.00 -0.04 0.25 -0.04 2.02 2.18 3i1nI1 GLN 110 HG2 0.00 0.05 -0.32 -0.04 2.40 2.08 3i1nI1 GLN 110 HG3 0.00 -0.03 0.02 -0.04 2.39 2.33 3i1nI1 GLN 110 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 3i1nI1 GLN 110 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.63 3i1nI1 THR 111 H 0.00 0.37 -0.50 -0.55 8.28 7.61 3i1nI1 THR 111 HA 0.00 -0.01 0.32 -0.75 4.39 3.95 3i1nI1 THR 111 HB 0.00 -0.05 0.01 -0.04 4.32 4.23 3i1nI1 THR 111 HG23 0.00 0.08 0.01 -0.04 1.22 1.27 3i1nI1 LYS 112 H 0.00 0.29 -0.19 -0.55 8.42 7.98 3i1nI1 LYS 112 HA 0.00 0.02 0.39 -0.75 4.32 3.97 3i1nI1 LYS 112 HB2 0.00 0.15 0.28 -0.04 1.87 2.26 3i1nI1 LYS 112 HB3 0.00 -0.07 0.20 -0.04 1.79 1.88 3i1nI1 LYS 112 HG2 0.01 -0.03 0.08 -0.04 1.46 1.47 3i1nI1 LYS 112 HG3 0.01 0.10 0.19 -0.04 1.46 1.71 3i1nI1 LYS 112 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 3i1nI1 LYS 112 HD3 0.01 0.03 0.13 -0.04 1.68 1.81 3i1nI1 LYS 112 HE2 0.01 -0.10 0.02 -0.04 2.99 2.88 3i1nI1 LYS 112 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 3i1nI1 ALA 113 H 0.00 0.95 0.02 -0.55 8.40 8.82 3i1nI1 ALA 113 HA -0.00 0.06 0.27 -0.75 4.34 3.92 3i1nI1 ALA 113 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 3i1nI1 ALA 114 H 0.00 0.05 -0.62 -0.55 8.40 7.29 3i1nI1 ALA 114 HA -0.00 0.19 0.86 -0.75 4.34 4.63 3i1nI1 ALA 114 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 3i1nI1 ASP 115 H 0.00 0.66 -0.24 -0.55 8.40 8.27 3i1nI1 ASP 115 HA -0.00 0.03 0.60 -0.75 4.63 4.50 3i1nI1 ASP 115 HB2 0.00 0.08 -0.19 -0.04 2.71 2.57 3i1nI1 ASP 115 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 3i1nI1 MET 116 H -0.00 0.28 0.08 -0.55 8.47 8.28 3i1nI1 MET 116 HA 0.00 0.01 0.31 -0.75 4.52 4.09 3i1nI1 MET 116 HB2 0.00 0.04 -0.23 -0.04 2.15 1.92 3i1nI1 MET 116 HB3 0.00 -0.11 -0.04 -0.04 2.03 1.84 3i1nI1 MET 116 HG2 0.00 0.61 0.42 -0.04 2.63 3.63 3i1nI1 MET 116 HG3 0.00 -0.02 0.06 -0.04 2.56 2.56 3i1nI1 MET 116 HE3 0.00 0.03 -0.01 -0.04 2.10 2.09 3i1nI1 THR 117 H 0.00 0.17 0.03 -0.55 8.28 7.94 3i1nI1 THR 117 HA 0.00 0.23 0.94 -0.75 4.39 4.81 3i1nI1 THR 117 HB 0.00 0.00 0.18 -0.04 4.32 4.46 3i1nI1 THR 117 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 3i1nI1 GLY 118 H 0.00 0.33 -0.48 -0.55 8.43 7.74 3i1nI1 GLY 118 HA2 0.00 0.02 0.46 -0.51 4.01 3.98 3i1nI1 GLY 118 HA3 0.00 0.03 0.32 -0.51 4.01 3.84 3i1nI1 ALA 119 H 0.00 0.17 0.08 -0.55 8.40 8.10 3i1nI1 ALA 119 HA 0.00 0.15 0.41 -0.75 4.34 4.14 3i1nI1 ALA 119 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3i1nI1 ASP 120 H 0.00 -0.06 -0.49 -0.55 8.40 7.30 3i1nI1 ASP 120 HA 0.00 0.09 0.52 -0.75 4.63 4.48 3i1nI1 ASP 120 HB2 0.00 0.06 0.06 -0.04 2.71 2.80 3i1nI1 ASP 120 HB3 0.00 -0.10 0.06 -0.04 2.70 2.62 3i1nI1 ILE 121 H 0.00 0.17 0.21 -0.55 8.25 8.08 3i1nI1 ILE 121 HA 0.00 0.24 0.46 -0.75 4.18 4.12 3i1nI1 ILE 121 HB 0.00 -0.04 0.03 -0.04 1.89 1.84 3i1nI1 ILE 121 HG12 0.00 0.12 0.03 -0.04 1.49 1.60 3i1nI1 ILE 121 HG13 0.00 -0.07 0.18 -0.04 1.21 1.28 3i1nI1 ILE 121 HG23 0.00 0.02 0.03 -0.04 0.93 0.94 3i1nI1 ILE 121 HD13 -0.00 0.00 0.03 -0.04 0.88 0.88 3i1nI1 GLU 122 H 0.00 0.01 -0.13 -0.55 8.60 7.94 3i1nI1 GLU 122 HA 0.00 0.24 0.63 -0.75 4.29 4.40 3i1nI1 GLU 122 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 3i1nI1 GLU 122 HB3 0.00 -0.03 0.03 -0.04 1.99 1.94 3i1nI1 GLU 122 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 3i1nI1 GLU 122 HG3 0.00 -0.02 0.01 -0.04 2.34 2.30 3i1nI1 ALA 123 H 0.00 0.13 -0.46 -0.55 8.40 7.53 3i1nI1 ALA 123 HA 0.00 0.19 0.73 -0.75 4.34 4.50 3i1nI1 ALA 123 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 3i1nI1 MET 124 H 0.00 0.39 -0.07 -0.55 8.47 8.25 3i1nI1 MET 124 HA 0.00 0.03 0.37 -0.75 4.52 4.17 3i1nI1 MET 124 HB2 0.00 0.04 0.13 -0.04 2.15 2.28 3i1nI1 MET 124 HB3 0.00 -0.04 0.05 -0.04 2.03 2.00 3i1nI1 MET 124 HG2 0.00 0.08 -0.03 -0.04 2.63 2.64 3i1nI1 MET 124 HG3 0.00 0.30 0.12 -0.04 2.56 2.94 3i1nI1 MET 124 HE3 0.00 -0.01 -0.24 -0.04 2.10 1.81 3i1nI1 THR 125 H 0.00 -0.00 -1.48 -0.55 8.28 6.25 3i1nI1 THR 125 HA 0.00 0.17 0.51 -0.75 4.39 4.31 3i1nI1 THR 125 HB 0.00 0.04 0.05 -0.04 4.32 4.37 3i1nI1 THR 125 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 3i1nI1 ARG 126 H 0.00 0.28 0.05 -0.55 8.46 8.24 3i1nI1 ARG 126 HA 0.00 0.02 0.29 -0.75 4.34 3.90 3i1nI1 ARG 126 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 3i1nI1 ARG 126 HB3 0.00 0.02 0.11 -0.04 1.80 1.89 3i1nI1 ARG 126 HG2 0.00 0.10 0.05 -0.04 1.67 1.78 3i1nI1 ARG 126 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 3i1nI1 ARG 126 HD2 0.00 -0.01 0.08 -0.04 3.22 3.24 3i1nI1 ARG 126 HD3 0.00 -0.04 0.19 -0.04 3.22 3.33 3i1nI1 SER 127 H 0.00 0.11 -1.03 -0.55 8.46 7.00 3i1nI1 SER 127 HA 0.00 0.07 0.48 -0.75 4.49 4.29 3i1nI1 SER 127 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 3i1nI1 SER 127 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 3i1nI1 ILE 128 H 0.00 0.41 0.04 -0.55 8.25 8.15 3i1nI1 ILE 128 HA 0.00 0.01 0.50 -0.75 4.18 3.94 3i1nI1 ILE 128 HB 0.00 0.09 0.07 -0.04 1.89 2.01 3i1nI1 ILE 128 HG12 0.00 0.17 0.21 -0.04 1.49 1.83 3i1nI1 ILE 128 HG13 0.00 0.01 0.11 -0.04 1.21 1.29 3i1nI1 ILE 128 HG23 0.00 -0.02 0.01 -0.04 0.93 0.89 3i1nI1 ILE 128 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 3i1nI1 GLU 129 H 0.00 0.45 -0.31 -0.55 8.60 8.20 3i1nI1 GLU 129 HA 0.00 0.08 0.27 -0.75 4.29 3.89 3i1nI1 GLU 129 HB2 0.00 0.00 0.11 -0.04 2.09 2.17 3i1nI1 GLU 129 HB3 0.00 0.00 -0.13 -0.04 1.99 1.83 3i1nI1 GLU 129 HG2 0.00 0.03 -0.13 -0.04 2.34 2.21 3i1nI1 GLU 129 HG3 0.00 0.09 -0.40 -0.04 2.34 1.99 3i1nI1 GLY 130 H 0.00 0.49 -0.20 -0.55 8.43 8.17 3i1nI1 GLY 130 HA2 0.00 0.03 0.33 -0.51 4.01 3.87 3i1nI1 GLY 130 HA3 0.00 0.09 0.24 -0.51 4.01 3.82 3i1nI1 THR 131 H 0.00 0.31 -0.45 -0.55 8.28 7.60 3i1nI1 THR 131 HA 0.00 -0.01 0.37 -0.75 4.39 4.00 3i1nI1 THR 131 HB 0.00 0.22 0.02 -0.04 4.32 4.53 3i1nI1 THR 131 HG23 0.01 -0.04 -0.20 -0.04 1.22 0.95 3i1nI1 ALA 132 H 0.00 0.53 -0.55 -0.55 8.40 7.84 3i1nI1 ALA 132 HA 0.00 0.10 0.72 -0.75 4.34 4.42 3i1nI1 ALA 132 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 3i1nI1 ARG 133 H 0.00 0.40 -0.40 -0.55 8.46 7.91 3i1nI1 ARG 133 HA 0.00 0.06 0.74 -0.75 4.34 4.39 3i1nI1 ARG 133 HB2 0.00 0.14 -0.14 -0.04 1.90 1.86 3i1nI1 ARG 133 HB3 0.00 0.01 0.09 -0.04 1.80 1.87 3i1nI1 ARG 133 HG2 0.00 -0.09 0.13 -0.04 1.67 1.67 3i1nI1 ARG 133 HG3 0.00 0.30 0.18 -0.04 1.67 2.11 3i1nI1 ARG 133 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3i1nI1 ARG 133 HD3 0.00 -0.02 0.02 -0.04 3.22 3.17 3i1nI1 SER 134 H 0.00 0.14 -0.01 -0.55 8.46 8.04 3i1nI1 SER 134 HA 0.00 0.12 0.52 -0.75 4.49 4.37 3i1nI1 SER 134 HB2 0.00 0.08 0.11 -0.04 3.95 4.10 3i1nI1 SER 134 HB3 0.00 -0.03 0.19 -0.04 3.93 4.05 3i1nI1 MET 135 H 0.00 -0.09 -0.69 -0.55 8.47 7.15 3i1nI1 MET 135 HA 0.00 0.17 0.74 -0.75 4.52 4.68 3i1nI1 MET 135 HB2 0.00 0.04 -0.18 -0.04 2.15 1.97 3i1nI1 MET 135 HB3 0.00 0.02 -0.09 -0.04 2.03 1.92 3i1nI1 MET 135 HG2 0.00 -0.06 -0.32 -0.04 2.63 2.21 3i1nI1 MET 135 HG3 0.00 0.07 -0.24 -0.04 2.56 2.36 3i1nI1 MET 135 HE3 0.00 0.04 -0.09 -0.04 2.10 2.01 3i1nI1 GLY 136 H 0.00 0.16 -0.12 -0.55 8.43 7.92 3i1nI1 GLY 136 HA2 0.00 0.05 0.18 -0.51 4.01 3.74 3i1nI1 GLY 136 HA3 0.00 0.23 0.70 -0.51 4.01 4.43 3i1nI1 LEU 137 H 0.00 -0.15 -0.07 -0.55 8.37 7.61 3i1nI1 LEU 137 HA 0.00 0.11 0.14 -0.75 4.35 3.85 3i1nI1 LEU 137 HB2 0.00 0.25 0.11 -0.04 1.64 1.96 3i1nI1 LEU 137 HB3 0.00 -0.10 -0.16 -0.04 1.64 1.34 3i1nI1 LEU 137 HG 0.00 -0.15 -0.30 -0.04 1.64 1.15 3i1nI1 LEU 137 HD13 0.00 -0.02 -0.21 -0.04 0.93 0.66 3i1nI1 LEU 137 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.65 3i1nI1 VAL 138 H 0.00 0.70 0.30 -0.55 8.24 8.70 3i1nI1 VAL 138 HA 0.00 0.07 0.78 -0.75 4.13 4.23 3i1nI1 VAL 138 HB 0.00 0.04 0.27 -0.04 2.12 2.39 3i1nI1 VAL 138 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.83 3i1nI1 VAL 138 HG23 0.00 0.04 0.05 -0.04 0.95 1.00 3i1nI1 VAL 139 H 0.00 0.15 0.13 -0.55 8.24 7.97 3i1nI1 VAL 139 HA 0.00 0.04 0.20 -0.75 4.13 3.62 3i1nI1 VAL 139 HB 0.00 0.09 -0.05 -0.04 2.12 2.12 3i1nI1 VAL 139 HG13 0.00 -0.01 0.05 -0.04 0.97 0.97 3i1nI1 VAL 139 HG23 0.00 -0.05 -0.31 -0.04 0.95 0.55 3i1nI1 GLU 140 H 0.00 0.47 0.19 -0.55 8.60 8.72 3i1nI1 GLU 140 HA 0.00 0.15 0.92 -0.75 4.29 4.61 3i1nI1 GLU 140 HB2 0.00 0.26 0.30 -0.04 2.09 2.62 3i1nI1 GLU 140 HB3 0.00 -0.10 0.20 -0.04 1.99 2.05 3i1nI1 GLU 140 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 3i1nI1 GLU 140 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 3i1nI1 ASP 141 H 0.00 0.26 -0.16 -0.55 8.40 7.96 3i1nI1 ASP 141 HA 0.00 0.03 0.49 -0.75 4.63 4.40 3i1nI1 ASP 141 HB2 0.00 0.02 -0.07 -0.04 2.71 2.62 3i1nI1 ASP 141 HB3 0.00 0.06 0.04 -0.04 2.70 2.75