============================================================================= 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. PHE 13 1.000 17.170 50.740 41.045 -99.200 -91.000 PHE 37 1.000 -5.174 62.185 37.102 -99.200 -91.000 PHE 55 1.000 14.036 56.402 40.235 -99.200 -91.000 PHE 60 1.000 7.301 66.353 49.211 -99.200 -91.000 PHE 67 1.000 5.913 44.634 38.031 -99.200 -91.000 TYR 100 0.840 21.526 47.289 32.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nncA1 SER 8 HA 0.00 0.09 0.18 -0.75 4.49 4.01 2nncA1 SER 8 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 2nncA1 SER 8 HB3 -0.00 -0.14 0.14 -0.04 3.93 3.89 2nncA1 ALA 9 H -0.01 0.16 0.11 -0.55 8.40 8.11 2nncA1 ALA 9 HA -0.02 0.12 0.55 -0.75 4.34 4.23 2nncA1 ALA 9 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2nncA1 SER 10 H -0.01 0.14 -0.02 -0.55 8.46 8.02 2nncA1 SER 10 HA -0.02 0.07 0.34 -0.75 4.49 4.13 2nncA1 SER 10 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2nncA1 SER 10 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 2nncA1 LYS 11 H -0.01 0.21 -0.37 -0.55 8.42 7.69 2nncA1 LYS 11 HA -0.01 0.03 0.34 -0.75 4.32 3.92 2nncA1 LYS 11 HB2 -0.00 0.15 0.06 -0.04 1.87 2.04 2nncA1 LYS 11 HB3 -0.00 0.06 -0.03 -0.04 1.79 1.78 2nncA1 LYS 11 HG2 -0.00 -0.07 -0.00 -0.04 1.46 1.35 2nncA1 LYS 11 HG3 -0.00 0.07 0.01 -0.04 1.46 1.50 2nncA1 LEU 12 H -0.02 0.43 -0.18 -0.55 8.37 8.06 2nncA1 LEU 12 HA -0.07 0.03 0.41 -0.75 4.35 3.97 2nncA1 LEU 12 HB2 -0.03 0.01 0.11 -0.04 1.64 1.69 2nncA1 LEU 12 HB3 -0.05 0.10 0.15 -0.04 1.64 1.80 2nncA1 LEU 12 HG -0.15 0.01 -0.35 -0.04 1.64 1.11 2nncA1 LEU 12 HD13 -0.24 -0.01 -0.02 -0.04 0.93 0.62 2nncA1 LEU 12 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2nncA1 ASP 13 H -0.05 0.51 -0.30 -0.55 8.40 8.02 2nncA1 ASP 13 HA -0.09 0.01 0.32 -0.75 4.63 4.12 2nncA1 ASP 13 HB2 -0.04 0.08 0.11 -0.04 2.71 2.83 2nncA1 ASP 13 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.58 2nncA1 ASP 14 H -0.03 0.62 -0.07 -0.55 8.40 8.37 2nncA1 ASP 14 HA -0.02 -0.00 0.45 -0.75 4.63 4.31 2nncA1 ASP 14 HB2 -0.02 0.11 0.16 -0.04 2.71 2.93 2nncA1 ASP 14 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.59 2nncA1 ALA 15 H -0.03 0.70 -0.11 -0.55 8.40 8.41 2nncA1 ALA 15 HA 0.04 0.00 0.43 -0.75 4.34 4.05 2nncA1 ALA 15 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 2nncA1 ILE 16 H -0.16 0.60 -0.17 -0.55 8.25 7.97 2nncA1 ILE 16 HA -0.04 -0.01 0.37 -0.75 4.18 3.75 2nncA1 ILE 16 HB -0.13 0.09 0.13 -0.04 1.89 1.94 2nncA1 ILE 16 HG12 -0.74 -0.06 -0.08 -0.04 1.49 0.57 2nncA1 ILE 16 HG13 -0.71 0.13 -0.01 -0.04 1.21 0.58 2nncA1 ILE 16 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 2nncA1 ILE 16 HD13 -0.23 -0.03 -0.16 -0.04 0.88 0.41 2nncA1 ALA 17 H -0.00 0.60 -0.16 -0.55 8.40 8.29 2nncA1 ALA 17 HA 0.07 0.24 0.41 -0.75 4.34 4.31 2nncA1 ALA 17 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2nncA1 ALA 18 H 0.02 0.42 -0.31 -0.55 8.40 7.99 2nncA1 ALA 18 HA 0.00 0.01 0.41 -0.75 4.34 4.01 2nncA1 ALA 18 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 2nncA1 LYS 19 H 0.01 0.34 -0.22 -0.55 8.42 8.00 2nncA1 LYS 19 HA -0.16 0.04 0.60 -0.75 4.32 4.04 2nncA1 LYS 19 HB2 -0.07 -0.03 0.07 -0.04 1.87 1.80 2nncA1 LYS 19 HB3 -0.36 0.13 0.13 -0.04 1.79 1.65 2nncA1 LYS 19 HG2 -0.58 -0.08 -0.08 -0.04 1.46 0.68 2nncA1 LYS 19 HG3 -1.96 0.01 -0.25 -0.04 1.46 -0.79 2nncA1 LYS 19 HD2 -0.29 0.07 0.08 -0.04 1.69 1.51 2nncA1 LYS 19 HD3 -0.23 -0.04 -0.03 -0.04 1.68 1.34 2nncA1 LYS 19 HE2 -0.29 -0.06 -0.12 -0.04 2.99 2.48 2nncA1 LYS 19 HE3 -0.32 0.03 -0.11 -0.04 2.99 2.55 2nncA1 PHE 20 H 0.10 0.54 -0.04 -0.55 8.34 8.38 2nncA1 PHE 20 HA 0.03 0.14 0.47 -0.75 4.62 4.51 2nncA1 PHE 20 HB2 0.01 0.16 -0.04 -0.04 3.15 3.23 2nncA1 PHE 20 HB3 0.02 -0.08 -0.06 -0.04 3.06 2.90 2nncA1 PHE 20 HD2 0.05 0.11 -0.06 -0.04 7.28 7.34 2nncA1 PHE 20 HE2 0.21 -0.05 -0.13 -0.04 7.38 7.37 2nncA1 PHE 20 HZ 0.16 -0.01 -0.18 -0.04 7.32 7.25 2nncA1 GLY 21 H 0.08 0.52 -0.06 -0.55 8.43 8.43 2nncA1 GLY 21 HA2 0.04 0.06 0.34 -0.51 4.01 3.94 2nncA1 GLY 21 HA3 0.06 0.04 0.65 -0.51 4.01 4.24 2nncA1 SER 22 H 0.02 0.12 0.05 -0.55 8.46 8.11 2nncA1 SER 22 HA 0.01 0.13 0.56 -0.75 4.49 4.44 2nncA1 SER 22 HB2 0.00 -0.02 0.19 -0.04 3.95 4.09 2nncA1 SER 22 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 2nncA1 LEU 23 H 0.00 0.34 -0.12 -0.55 8.37 8.04 2nncA1 LEU 23 HA -0.03 0.19 0.84 -0.75 4.35 4.60 2nncA1 LEU 23 HB2 -0.05 -0.03 -0.20 -0.04 1.64 1.32 2nncA1 LEU 23 HB3 -0.06 0.10 -0.14 -0.04 1.64 1.49 2nncA1 LEU 23 HG 0.03 -0.06 -0.42 -0.04 1.64 1.16 2nncA1 LEU 23 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.76 2nncA1 LEU 23 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 2nncA1 PRO 24 HA -0.07 0.04 0.57 -0.51 4.44 4.47 2nncA1 PRO 24 HB2 -0.11 0.00 0.02 -0.04 2.28 2.14 2nncA1 PRO 24 HB3 -0.07 0.01 0.11 -0.04 2.02 2.02 2nncA1 PRO 24 HG2 -0.07 0.02 0.14 -0.04 2.03 2.08 2nncA1 PRO 24 HG3 -0.05 0.02 0.11 -0.04 2.03 2.06 2nncA1 PRO 24 HD2 -0.08 0.26 0.35 -0.04 3.68 4.16 2nncA1 PRO 24 HD3 -0.05 0.14 0.28 -0.04 3.65 3.98 2nncA1 ILE 25 H -0.10 0.14 0.22 -0.55 8.25 7.95 2nncA1 ILE 25 HA -0.21 0.33 0.86 -0.75 4.18 4.41 2nncA1 ILE 25 HB -0.13 0.06 -0.09 -0.04 1.89 1.70 2nncA1 ILE 25 HG12 -0.08 -0.07 -0.28 -0.04 1.49 1.01 2nncA1 ILE 25 HG13 -0.13 0.02 -0.22 -0.04 1.21 0.84 2nncA1 ILE 25 HG23 -0.07 -0.02 -0.01 -0.04 0.93 0.78 2nncA1 ILE 25 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.55 2nncA1 GLN 26 H -0.18 0.51 0.26 -0.55 8.47 8.51 2nncA1 GLN 26 HA -0.06 0.06 0.66 -0.75 4.36 4.26 2nncA1 GLN 26 HB2 -0.04 -0.00 0.12 -0.04 2.15 2.19 2nncA1 GLN 26 HB3 -0.11 0.03 -0.11 -0.04 2.02 1.79 2nncA1 GLN 26 HG2 -0.37 0.18 0.11 -0.04 2.40 2.28 2nncA1 GLN 26 HG3 0.02 0.05 -0.14 -0.04 2.39 2.28 2nncA1 GLN 26 HE21 0.10 -0.04 -0.02 -0.04 6.97 6.98 2nncA1 GLN 26 HE22 0.11 0.07 -0.01 -0.04 7.69 7.82 2nncA1 GLU 27 H -0.01 0.09 0.16 -0.55 8.60 8.30 2nncA1 GLU 27 HA 0.02 0.23 0.74 -0.75 4.29 4.52 2nncA1 GLU 27 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 2nncA1 GLU 27 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 2nncA1 GLU 27 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.33 2nncA1 GLU 27 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 2nncA1 SER 28 H 0.05 0.73 0.39 -0.55 8.46 9.09 2nncA1 SER 28 HA 0.06 0.10 0.80 -0.75 4.49 4.70 2nncA1 SER 28 HB2 0.25 0.14 -0.08 -0.04 3.95 4.21 2nncA1 SER 28 HB3 0.12 0.03 -0.01 -0.04 3.93 4.02 2nncA1 THR 29 H 0.02 0.18 0.13 -0.55 8.28 8.06 2nncA1 THR 29 HA 0.02 0.28 0.94 -0.75 4.39 4.87 2nncA1 THR 29 HB 0.01 0.04 0.18 -0.04 4.32 4.50 2nncA1 THR 29 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 2nncA1 ALA 30 H -0.01 0.04 -0.16 -0.55 8.40 7.72 2nncA1 ALA 30 HA -0.02 0.19 0.61 -0.75 4.34 4.36 2nncA1 ALA 30 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 2nncA1 ILE 31 H 0.01 0.20 -0.71 -0.55 8.25 7.20 2nncA1 ILE 31 HA 0.01 0.24 0.87 -0.75 4.18 4.55 2nncA1 ILE 31 HB 0.03 0.04 -0.02 -0.04 1.89 1.90 2nncA1 ILE 31 HG12 0.02 0.06 -0.16 -0.04 1.49 1.36 2nncA1 ILE 31 HG13 0.02 -0.20 -0.38 -0.04 1.21 0.61 2nncA1 ILE 31 HG23 0.05 0.02 -0.21 -0.04 0.93 0.75 2nncA1 ILE 31 HD13 0.08 -0.02 -0.32 -0.04 0.88 0.59 2nncA1 GLN 32 H 0.02 0.53 0.12 -0.55 8.47 8.59 2nncA1 GLN 32 HA 0.02 0.14 0.79 -0.75 4.36 4.55 2nncA1 GLN 32 HB2 0.02 -0.05 0.02 -0.04 2.15 2.09 2nncA1 GLN 32 HB3 0.01 0.02 -0.07 -0.04 2.02 1.95 2nncA1 GLN 32 HG2 0.01 -0.00 -0.11 -0.04 2.40 2.26 2nncA1 GLN 32 HG3 0.01 0.07 -0.13 -0.04 2.39 2.30 2nncA1 GLN 32 HE21 -0.01 -0.09 -0.23 -0.04 6.97 6.60 2nncA1 GLN 32 HE22 -0.00 0.16 -0.17 -0.04 7.69 7.64 2nncA1 ILE 33 H 0.02 0.22 0.12 -0.55 8.25 8.06 2nncA1 ILE 33 HA 0.03 0.29 1.00 -0.75 4.18 4.75 2nncA1 ILE 33 HB 0.03 -0.03 0.05 -0.04 1.89 1.89 2nncA1 ILE 33 HG12 0.04 0.04 -0.15 -0.04 1.49 1.38 2nncA1 ILE 33 HG13 0.04 -0.06 -0.46 -0.04 1.21 0.69 2nncA1 ILE 33 HG23 0.03 -0.00 -0.28 -0.04 0.93 0.64 2nncA1 ILE 33 HD13 0.05 -0.00 -0.29 -0.04 0.88 0.59 2nncA1 LYS 34 H 0.02 0.78 0.27 -0.55 8.42 8.93 2nncA1 LYS 34 HA 0.02 0.13 0.86 -0.75 4.32 4.57 2nncA1 LYS 34 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 2nncA1 LYS 34 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 2nncA1 LYS 34 HG2 0.01 0.02 -0.09 -0.04 1.46 1.37 2nncA1 LYS 34 HG3 0.01 -0.05 -0.26 -0.04 1.46 1.12 2nncA1 ALA 35 H 0.02 0.39 0.20 -0.55 8.40 8.46 2nncA1 ALA 35 HA 0.02 0.30 0.54 -0.75 4.34 4.44 2nncA1 ALA 35 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 2nncA1 PRO 36 HA 0.01 -0.01 0.54 -0.51 4.44 4.47 2nncA1 PRO 36 HB2 0.01 0.19 -0.02 -0.04 2.28 2.42 2nncA1 PRO 36 HB3 0.01 -0.01 0.14 -0.04 2.02 2.13 2nncA1 PRO 36 HG2 0.02 0.01 -0.08 -0.04 2.03 1.94 2nncA1 PRO 36 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 2nncA1 PRO 36 HD2 0.02 0.12 0.16 -0.04 3.68 3.95 2nncA1 PRO 36 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 2nncA1 GLU 37 H 0.01 0.07 0.23 -0.55 8.60 8.36 2nncA1 GLU 37 HA 0.01 0.17 0.54 -0.75 4.29 4.25 2nncA1 GLU 37 HB2 0.01 0.02 0.19 -0.04 2.09 2.27 2nncA1 GLU 37 HB3 0.01 -0.06 0.17 -0.04 1.99 2.07 2nncA1 GLU 37 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.12 2nncA1 GLU 37 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 2nncA1 ILE 38 H 0.01 0.11 -0.00 -0.55 8.25 7.82 2nncA1 ILE 38 HA 0.01 0.30 0.77 -0.75 4.18 4.50 2nncA1 ILE 38 HB 0.01 -0.01 -0.15 -0.04 1.89 1.69 2nncA1 ILE 38 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2nncA1 ALA 39 H 0.00 0.53 0.20 -0.55 8.40 8.58 2nncA1 ALA 39 HA 0.01 0.09 0.80 -0.75 4.34 4.47 2nncA1 ALA 39 HB3 0.01 0.04 -0.12 -0.04 1.41 1.30 2nncA1 GLU 40 H 0.00 0.15 0.12 -0.55 8.60 8.32 2nncA1 GLU 40 HA -0.01 -0.00 0.65 -0.75 4.29 4.18 2nncA1 GLU 40 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 2nncA1 GLU 40 HB3 -0.01 0.12 0.01 -0.04 1.99 2.06 2nncA1 GLU 40 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 2nncA1 GLU 40 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 2nncA1 ASN 41 H -0.01 0.11 0.13 -0.55 8.53 8.21 2nncA1 ASN 41 HA -0.03 0.18 0.52 -0.75 4.76 4.68 2nncA1 ASN 41 HB2 -0.01 0.22 0.27 -0.04 2.88 3.31 2nncA1 ASN 41 HB3 -0.02 -0.11 0.13 -0.04 2.79 2.76 2nncA1 ASN 41 HD21 -0.01 -0.04 0.08 -0.04 7.03 7.02 2nncA1 ASN 41 HD22 -0.01 -0.09 0.14 -0.04 7.74 7.73 2nncA1 GLY 42 H -0.06 0.71 0.35 -0.55 8.43 8.89 2nncA1 GLY 42 HA2 -0.11 -0.04 0.26 -0.51 4.01 3.61 2nncA1 GLY 42 HA3 -0.08 0.05 0.39 -0.51 4.01 3.87 2nncA1 ALA 43 H -0.06 0.51 -0.27 -0.55 8.40 8.03 2nncA1 ALA 43 HA -0.07 0.01 0.35 -0.75 4.34 3.88 2nncA1 ALA 43 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 2nncA1 PHE 44 H 0.05 0.09 0.17 -0.55 8.34 8.10 2nncA1 PHE 44 HA 0.00 0.13 0.49 -0.75 4.62 4.49 2nncA1 PHE 44 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.17 2nncA1 PHE 44 HB3 -0.00 -0.01 -0.14 -0.04 3.06 2.86 2nncA1 PHE 44 HD2 -0.00 -0.03 -0.19 -0.04 7.28 7.02 2nncA1 PHE 44 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 2nncA1 PHE 44 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nncA1 VAL 45 H 0.17 0.35 0.19 -0.55 8.24 8.40 2nncA1 VAL 45 HA 0.06 0.15 0.80 -0.75 4.13 4.40 2nncA1 VAL 45 HB 0.05 0.14 0.08 -0.04 2.12 2.35 2nncA1 VAL 45 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 2nncA1 VAL 45 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.71 2nncA1 PRO 46 HA 0.02 0.19 0.81 -0.51 4.44 4.95 2nncA1 PRO 46 HB2 0.01 0.02 -0.05 -0.04 2.28 2.22 2nncA1 PRO 46 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2nncA1 PRO 46 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2nncA1 PRO 46 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2nncA1 PRO 46 HD2 0.03 0.08 0.25 -0.04 3.68 4.00 2nncA1 PRO 46 HD3 0.04 0.15 0.18 -0.04 3.65 3.98 2nncA1 VAL 47 H 0.02 0.76 0.45 -0.55 8.24 8.91 2nncA1 VAL 47 HA 0.02 0.35 0.92 -0.75 4.13 4.67 2nncA1 VAL 47 HB 0.02 -0.07 0.04 -0.04 2.12 2.07 2nncA1 VAL 47 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.79 2nncA1 VAL 47 HG23 0.03 0.00 -0.23 -0.04 0.95 0.71 2nncA1 THR 48 H 0.01 0.59 0.31 -0.55 8.28 8.65 2nncA1 THR 48 HA 0.00 0.27 1.01 -0.75 4.39 4.92 2nncA1 THR 48 HB 0.01 0.07 0.07 -0.04 4.32 4.43 2nncA1 THR 48 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 2nncA1 VAL 49 H 0.02 0.81 0.38 -0.55 8.24 8.89 2nncA1 VAL 49 HA 0.03 0.34 0.99 -0.75 4.13 4.73 2nncA1 VAL 49 HB 0.05 0.04 0.05 -0.04 2.12 2.22 2nncA1 VAL 49 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 2nncA1 VAL 49 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.80 2nncA1 ALA 50 H 0.03 0.59 0.34 -0.55 8.40 8.81 2nncA1 ALA 50 HA 0.05 0.28 0.74 -0.75 4.34 4.66 2nncA1 ALA 50 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.35 2nncA1 THR 51 H 0.03 0.52 0.18 -0.55 8.28 8.46 2nncA1 THR 51 HA -0.00 0.10 0.54 -0.75 4.39 4.27 2nncA1 THR 51 HB 0.01 0.04 0.01 -0.04 4.32 4.34 2nncA1 THR 51 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 2nncA1 SER 52 H -0.03 0.49 0.24 -0.55 8.46 8.60 2nncA1 SER 52 HA -0.02 0.21 0.73 -0.75 4.49 4.65 2nncA1 SER 52 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.98 2nncA1 SER 52 HB3 -0.02 0.01 0.00 -0.04 3.93 3.89 2nncA1 ILE 53 H -0.08 0.10 -0.06 -0.55 8.25 7.66 2nncA1 ILE 53 HA -0.13 0.07 0.35 -0.75 4.18 3.72 2nncA1 ILE 53 HB -0.15 0.02 0.05 -0.04 1.89 1.77 2nncA1 ILE 53 HG12 -0.41 0.01 -0.01 -0.04 1.49 1.04 2nncA1 ILE 53 HG13 -0.18 -0.01 0.05 -0.04 1.21 1.03 2nncA1 ILE 53 HG23 -0.31 -0.02 -0.18 -0.04 0.93 0.38 2nncA1 ILE 53 HD13 -0.40 0.00 -0.10 -0.04 0.88 0.34 2nncA1 PRO 54 HA -0.04 0.10 0.32 -0.51 4.44 4.31 2nncA1 PRO 54 HB2 -0.03 -0.03 0.13 -0.04 2.28 2.31 2nncA1 PRO 54 HB3 -0.03 0.05 0.12 -0.04 2.02 2.13 2nncA1 PRO 54 HG2 -0.04 0.01 0.12 -0.04 2.03 2.08 2nncA1 PRO 54 HG3 -0.04 0.11 0.16 -0.04 2.03 2.23 2nncA1 PRO 54 HD2 -0.08 0.03 0.19 -0.04 3.68 3.77 2nncA1 PRO 54 HD3 -0.07 0.19 0.29 -0.04 3.65 4.01 2nncA1 GLY 55 H -0.04 0.10 -0.09 -0.55 8.43 7.85 2nncA1 GLY 55 HA2 -0.01 0.10 0.40 -0.51 4.01 3.98 2nncA1 GLY 55 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.75 2nncA1 ALA 56 H -0.04 0.42 -0.55 -0.55 8.40 7.69 2nncA1 ALA 56 HA 0.01 0.14 0.41 -0.75 4.34 4.14 2nncA1 ALA 56 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.35 2nncA1 THR 57 H 0.03 0.53 0.47 -0.55 8.28 8.76 2nncA1 THR 57 HA -0.04 0.38 0.89 -0.75 4.39 4.86 2nncA1 THR 57 HB 0.01 -0.03 0.22 -0.04 4.32 4.48 2nncA1 THR 57 HG23 0.00 0.03 0.04 -0.04 1.22 1.26 2nncA1 ASN 58 H 0.05 0.25 0.26 -0.55 8.53 8.55 2nncA1 ASN 58 HA 0.02 0.40 0.61 -0.75 4.76 5.04 2nncA1 ASN 58 HB2 0.12 0.11 -0.01 -0.04 2.88 3.06 2nncA1 ASN 58 HB3 0.31 -0.13 0.03 -0.04 2.79 2.96 2nncA1 ASN 58 HD21 0.03 -0.10 -0.26 -0.04 7.03 6.66 2nncA1 ASN 58 HD22 0.05 0.04 -0.23 -0.04 7.74 7.55 2nncA1 ILE 59 H 0.12 0.54 0.21 -0.55 8.25 8.56 2nncA1 ILE 59 HA 0.16 0.27 0.72 -0.75 4.18 4.58 2nncA1 ILE 59 HB 0.09 0.02 -0.02 -0.04 1.89 1.94 2nncA1 ILE 59 HG12 0.11 -0.05 -0.32 -0.04 1.49 1.19 2nncA1 ILE 59 HG13 0.11 0.07 -0.10 -0.04 1.21 1.26 2nncA1 ILE 59 HG23 0.19 0.01 -0.09 -0.04 0.93 0.99 2nncA1 ILE 59 HD13 0.08 -0.01 -0.29 -0.04 0.88 0.62 2nncA1 SER 60 H 0.24 0.73 0.31 -0.55 8.46 9.20 2nncA1 SER 60 HA -0.00 0.21 1.03 -0.75 4.49 4.97 2nncA1 SER 60 HB2 0.45 -0.01 0.08 -0.04 3.95 4.42 2nncA1 SER 60 HB3 -0.33 0.05 0.04 -0.04 3.93 3.65 2nncA1 ILE 61 H -0.23 0.66 0.34 -0.55 8.25 8.48 2nncA1 ILE 61 HA 0.03 0.23 1.02 -0.75 4.18 4.71 2nncA1 ILE 61 HB -0.08 -0.11 0.11 -0.04 1.89 1.77 2nncA1 ILE 61 HG12 0.03 0.04 -0.22 -0.04 1.49 1.30 2nncA1 ILE 61 HG13 -0.00 -0.05 -0.34 -0.04 1.21 0.77 2nncA1 ILE 61 HG23 0.01 0.01 -0.17 -0.04 0.93 0.73 2nncA1 ILE 61 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 2nncA1 PHE 62 H 0.22 0.91 0.47 -0.55 8.34 9.38 2nncA1 PHE 62 HA 0.03 0.25 1.17 -0.75 4.62 5.32 2nncA1 PHE 62 HB2 0.04 -0.04 0.14 -0.04 3.15 3.25 2nncA1 PHE 62 HB3 0.03 -0.00 0.02 -0.04 3.06 3.07 2nncA1 PHE 62 HD2 0.06 0.09 -0.22 -0.04 7.28 7.16 2nncA1 PHE 62 HE2 0.15 0.03 -0.21 -0.04 7.38 7.30 2nncA1 PHE 62 HZ 0.13 0.03 -0.11 -0.04 7.32 7.32 2nncA1 THR 63 H 0.12 0.81 0.25 -0.55 8.28 8.91 2nncA1 THR 63 HA 0.09 0.29 0.86 -0.75 4.39 4.87 2nncA1 THR 63 HB 0.05 -0.09 0.15 -0.04 4.32 4.38 2nncA1 THR 63 HG23 0.04 0.01 -0.10 -0.04 1.22 1.12 2nncA1 PRO 64 HA 0.07 0.10 0.21 -0.51 4.44 4.31 2nncA1 PRO 64 HB2 0.02 0.07 0.01 -0.04 2.28 2.35 2nncA1 PRO 64 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 2nncA1 PRO 64 HG2 0.04 -0.01 0.03 -0.04 2.03 2.05 2nncA1 PRO 64 HG3 0.03 0.02 0.01 -0.04 2.03 2.05 2nncA1 PRO 64 HD2 0.07 0.34 0.19 -0.04 3.68 4.24 2nncA1 PRO 64 HD3 0.12 0.11 -0.13 -0.04 3.65 3.72 2nncA1 ALA 65 H 0.05 0.05 -0.33 -0.55 8.40 7.62 2nncA1 ALA 65 HA 0.03 0.11 0.59 -0.75 4.34 4.32 2nncA1 ALA 65 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 2nncA1 ASN 66 H 0.05 0.50 -0.22 -0.55 8.53 8.32 2nncA1 ASN 66 HA 0.08 0.07 0.47 -0.75 4.76 4.62 2nncA1 ASN 66 HB2 0.06 0.24 -0.02 -0.04 2.88 3.12 2nncA1 ASN 66 HB3 0.08 -0.13 0.07 -0.04 2.79 2.77 2nncA1 ASN 66 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 2nncA1 ASN 66 HD22 0.04 0.05 0.02 -0.04 7.74 7.81 2nncA1 PHE 67 H 0.21 0.08 0.10 -0.55 8.34 8.18 2nncA1 PHE 67 HA 0.01 0.09 0.40 -0.75 4.62 4.37 2nncA1 PHE 67 HB2 0.01 -0.01 0.12 -0.04 3.15 3.23 2nncA1 PHE 67 HB3 0.01 -0.05 0.09 -0.04 3.06 3.07 2nncA1 PHE 67 HD2 0.01 0.00 -0.04 -0.04 7.28 7.20 2nncA1 PHE 67 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 2nncA1 PHE 67 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 2nncA1 SER 68 H 0.12 0.05 -0.24 -0.55 8.46 7.84 2nncA1 SER 68 HA -0.15 0.18 0.80 -0.75 4.49 4.57 2nncA1 SER 68 HB2 0.05 -0.04 0.11 -0.04 3.95 4.03 2nncA1 SER 68 HB3 -0.00 0.11 0.02 -0.04 3.93 4.02 2nncA1 PRO 69 HA 0.07 0.25 0.27 -0.51 4.44 4.51 2nncA1 PRO 69 HB2 0.16 -0.04 -0.10 -0.04 2.28 2.26 2nncA1 PRO 69 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 2nncA1 PRO 69 HG2 0.01 -0.02 0.02 -0.04 2.03 1.99 2nncA1 PRO 69 HG3 -0.02 0.15 -0.02 -0.04 2.03 2.10 2nncA1 PRO 69 HD2 -0.05 0.01 0.14 -0.04 3.68 3.74 2nncA1 PRO 69 HD3 -0.13 0.46 0.02 -0.04 3.65 3.95 2nncA1 MET 70 H 0.02 0.14 -0.22 -0.55 8.47 7.85 2nncA1 MET 70 HA -0.22 0.19 1.18 -0.75 4.52 4.92 2nncA1 MET 70 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.07 2nncA1 MET 70 HB3 -0.09 -0.00 0.02 -0.04 2.03 1.92 2nncA1 MET 70 HG2 -0.36 -0.06 -0.18 -0.04 2.63 1.99 2nncA1 MET 70 HG3 -1.17 0.01 -0.08 -0.04 2.56 1.29 2nncA1 MET 70 HE3 0.12 -0.00 -0.07 -0.04 2.10 2.10 2nncA1 VAL 71 H -0.19 0.71 0.37 -0.55 8.24 8.58 2nncA1 VAL 71 HA -0.04 0.09 0.47 -0.75 4.13 3.89 2nncA1 VAL 71 HB -0.06 0.08 -0.02 -0.04 2.12 2.08 2nncA1 VAL 71 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 2nncA1 VAL 71 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2nncA1 ALA 72 H -0.18 0.29 0.21 -0.55 8.40 8.17 2nncA1 ALA 72 HA -0.07 0.13 0.66 -0.75 4.34 4.31 2nncA1 ALA 72 HB3 -0.06 0.03 -0.15 -0.04 1.41 1.19 2nncA1 SER 73 H -0.03 0.27 0.12 -0.55 8.46 8.28 2nncA1 SER 73 HA -0.00 0.15 0.90 -0.75 4.49 4.78 2nncA1 SER 73 HB2 -0.10 -0.00 -0.19 -0.04 3.95 3.61 2nncA1 SER 73 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 2nncA1 PHE 74 H 0.18 0.67 0.19 -0.55 8.34 8.83 2nncA1 PHE 74 HA -0.01 0.16 0.94 -0.75 4.62 4.96 2nncA1 PHE 74 HB2 -0.00 -0.04 -0.04 -0.04 3.15 3.03 2nncA1 PHE 74 HB3 0.02 -0.06 0.17 -0.04 3.06 3.15 2nncA1 PHE 74 HD2 0.00 -0.02 -0.05 -0.04 7.28 7.17 2nncA1 PHE 74 HE2 0.00 -0.03 0.02 -0.04 7.38 7.33 2nncA1 PHE 74 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 2nncA1 ASP 75 H 0.13 0.18 0.10 -0.55 8.40 8.25 2nncA1 ASP 75 HA -0.04 0.24 0.88 -0.75 4.63 4.96 2nncA1 ASP 75 HB2 0.02 -0.05 0.16 -0.04 2.71 2.80 2nncA1 ASP 75 HB3 -0.02 0.05 0.01 -0.04 2.70 2.69 2nncA1 VAL 76 H -0.14 0.74 0.23 -0.55 8.24 8.52 2nncA1 VAL 76 HA -0.23 0.07 0.81 -0.75 4.13 4.02 2nncA1 VAL 76 HB -0.24 0.13 -0.02 -0.04 2.12 1.95 2nncA1 VAL 76 HG13 -1.01 -0.03 -0.29 -0.04 0.97 -0.41 2nncA1 VAL 76 HG23 -0.23 0.02 -0.31 -0.04 0.95 0.39 2nncA1 LEU 77 H -0.09 0.05 0.15 -0.55 8.37 7.93 2nncA1 LEU 77 HA -0.04 0.09 0.67 -0.75 4.35 4.31 2nncA1 LEU 77 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 2nncA1 LEU 77 HB3 -0.03 0.06 0.13 -0.04 1.64 1.75 2nncA1 LEU 77 HG -0.04 -0.05 0.07 -0.04 1.64 1.58 2nncA1 LEU 77 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2nncA1 LEU 77 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 2nncA1 PRO 78 HA -0.03 0.34 0.44 -0.51 4.44 4.67 2nncA1 PRO 78 HB2 -0.02 -0.03 -0.03 -0.04 2.28 2.16 2nncA1 PRO 78 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 2nncA1 PRO 78 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.02 2nncA1 PRO 78 HG3 -0.01 0.09 0.05 -0.04 2.03 2.12 2nncA1 PRO 78 HD2 -0.02 0.04 0.19 -0.04 3.68 3.86 2nncA1 PRO 78 HD3 -0.02 0.11 0.27 -0.04 3.65 3.97 2nncA1 ARG 79 H -0.03 0.49 0.31 -0.55 8.46 8.68 2nncA1 ARG 79 HA -0.02 0.02 0.41 -0.75 4.34 4.00 2nncA1 MET 80 H -0.04 0.26 -0.21 -0.55 8.47 7.94 2nncA1 MET 80 HA -0.01 0.17 0.74 -0.75 4.52 4.66 2nncA1 MET 80 HB2 -0.07 0.09 -0.03 -0.04 2.15 2.10 2nncA1 MET 80 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.97 2nncA1 MET 80 HG2 -0.02 -0.02 -0.10 -0.04 2.63 2.45 2nncA1 MET 80 HG3 -0.04 0.16 -0.28 -0.04 2.56 2.37 2nncA1 MET 80 HE3 -0.12 0.05 0.05 -0.04 2.10 2.04 2nncA1 LYS 81 H -0.02 0.01 -0.22 -0.55 8.42 7.63 2nncA1 LYS 81 HA -0.01 0.12 0.33 -0.75 4.32 4.01 2nncA1 LYS 81 HB2 0.00 -0.01 -0.24 -0.04 1.87 1.58 2nncA1 LYS 81 HB3 0.01 -0.03 0.13 -0.04 1.79 1.85 2nncA1 LYS 81 HG2 -0.01 0.19 0.13 -0.04 1.46 1.73 2nncA1 LYS 81 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.32 2nncA1 LYS 81 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 2nncA1 LYS 81 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.58 2nncA1 LYS 81 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2nncA1 LYS 81 HE3 -0.02 0.07 0.06 -0.04 2.99 3.06 2nncA1 PRO 82 HA 0.14 0.12 0.32 -0.51 4.44 4.50 2nncA1 PRO 82 HB2 0.25 0.01 -0.15 -0.04 2.28 2.36 2nncA1 PRO 82 HB3 -0.20 0.04 -0.08 -0.04 2.02 1.74 2nncA1 PRO 82 HG2 0.05 -0.05 -0.06 -0.04 2.03 1.92 2nncA1 PRO 82 HG3 -0.06 0.05 -0.16 -0.04 2.03 1.81 2nncA1 PRO 82 HD2 -0.01 0.09 0.09 -0.04 3.68 3.82 2nncA1 PRO 82 HD3 -0.05 0.08 -0.06 -0.04 3.65 3.58 2nncA1 GLU 83 H 0.20 0.24 0.26 -0.55 8.60 8.76 2nncA1 GLU 83 HA 0.08 0.22 0.74 -0.75 4.29 4.58 2nncA1 GLU 83 HB2 0.05 0.03 0.03 -0.04 2.09 2.16 2nncA1 GLU 83 HB3 0.05 -0.05 0.08 -0.04 1.99 2.03 2nncA1 GLU 83 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 2nncA1 GLU 83 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.25 2nncA1 VAL 84 H 0.04 0.71 0.32 -0.55 8.24 8.76 2nncA1 VAL 84 HA -0.11 0.17 0.86 -0.75 4.13 4.30 2nncA1 VAL 84 HB -0.00 -0.06 -0.00 -0.04 2.12 2.02 2nncA1 VAL 84 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.65 2nncA1 VAL 84 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.65 2nncA1 SER 85 H -0.07 0.26 0.17 -0.55 8.46 8.27 2nncA1 SER 85 HA -0.02 0.31 1.08 -0.75 4.49 5.10 2nncA1 SER 85 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.90 2nncA1 SER 85 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.89 2nncA1 LEU 86 H -0.01 0.81 0.40 -0.55 8.37 9.03 2nncA1 LEU 86 HA -0.04 0.10 0.55 -0.75 4.35 4.22 2nncA1 LEU 86 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 2nncA1 LEU 86 HB3 -0.04 0.08 0.11 -0.04 1.64 1.75 2nncA1 LEU 86 HG -0.03 -0.08 -0.45 -0.04 1.64 1.04 2nncA1 LEU 86 HD13 0.00 0.02 -0.18 -0.04 0.93 0.73 2nncA1 LEU 86 HD23 -0.03 0.00 -0.15 -0.04 0.89 0.68 2nncA1 ARG 87 H -0.02 0.19 0.17 -0.55 8.46 8.24 2nncA1 ARG 87 HA 0.05 0.34 0.92 -0.75 4.34 4.90 2nncA1 ARG 87 HB2 -0.13 -0.01 0.11 -0.04 1.90 1.82 2nncA1 ARG 87 HB3 0.00 -0.03 -0.09 -0.04 1.80 1.64 2nncA1 ARG 87 HG2 -0.06 -0.07 -0.19 -0.04 1.67 1.31 2nncA1 ARG 87 HG3 -0.14 0.00 -0.06 -0.04 1.67 1.43 2nncA1 ARG 87 HD2 0.01 0.08 -0.20 -0.04 3.22 3.06 2nncA1 ARG 87 HD3 -0.03 -0.01 -0.14 -0.04 3.22 3.00 2nncA1 MET 88 H 0.12 0.63 0.28 -0.55 8.47 8.96 2nncA1 MET 88 HA 0.14 0.16 0.96 -0.75 4.52 5.02 2nncA1 MET 88 HB2 0.06 0.02 -0.01 -0.04 2.15 2.17 2nncA1 MET 88 HB3 0.05 0.06 -0.09 -0.04 2.03 2.01 2nncA1 MET 88 HG2 0.05 0.06 -0.32 -0.04 2.63 2.37 2nncA1 MET 88 HG3 0.04 0.00 -0.31 -0.04 2.56 2.26 2nncA1 MET 88 HE3 0.03 0.00 -0.10 -0.04 2.10 1.99 2nncA1 ARG 89 H 0.07 0.15 0.13 -0.55 8.46 8.25 2nncA1 ARG 89 HA -0.22 0.29 0.56 -0.75 4.34 4.22 2nncA1 ARG 89 HB2 -0.29 -0.03 0.06 -0.04 1.90 1.60 2nncA1 ARG 89 HB3 -0.12 -0.05 0.02 -0.04 1.80 1.60 2nncA1 ARG 89 HG2 -0.23 -0.07 -0.23 -0.04 1.67 1.11 2nncA1 ARG 89 HG3 -0.50 0.17 -0.36 -0.04 1.67 0.94 2nncA1 ARG 89 HD2 -0.49 -0.06 -0.04 -0.04 3.22 2.59 2nncA1 ARG 89 HD3 -0.25 -0.05 -0.04 -0.04 3.22 2.84 2nncA1 MET 90 H -0.08 0.58 0.11 -0.55 8.47 8.53 2nncA1 MET 90 HA -0.01 0.09 0.67 -0.75 4.52 4.51 2nncA1 MET 90 HB2 -0.02 0.07 0.08 -0.04 2.15 2.23 2nncA1 MET 90 HB3 -0.01 -0.02 -0.22 -0.04 2.03 1.74 2nncA1 MET 90 HG2 0.01 0.11 -0.11 -0.04 2.63 2.60 2nncA1 MET 90 HG3 0.01 -0.02 -0.16 -0.04 2.56 2.35 2nncA1 MET 90 HE3 0.01 -0.00 -0.14 -0.04 2.10 1.93 2nncA1 ALA 91 H -0.02 0.19 0.07 -0.55 8.40 8.10 2nncA1 ALA 91 HA -0.03 0.06 0.67 -0.75 4.34 4.28 2nncA1 ALA 91 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2nncA1 LYS 92 H -0.00 0.20 0.07 -0.55 8.42 8.13 2nncA1 LYS 92 HA -0.00 0.16 0.65 -0.75 4.32 4.38 2nncA1 LYS 92 HB2 0.01 0.08 -0.12 -0.04 1.87 1.79 2nncA1 LYS 92 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 2nncA1 LYS 92 HG2 -0.01 0.18 -0.70 -0.04 1.46 0.89 2nncA1 LYS 92 HG3 0.00 -0.05 -0.22 -0.04 1.46 1.15 2nncA1 LYS 92 HD2 0.00 0.01 -0.06 -0.04 1.69 1.61 2nncA1 LYS 92 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 2nncA1 THR 93 H 0.00 0.11 0.16 -0.55 8.28 8.00 2nncA1 THR 93 HA 0.01 0.33 0.55 -0.75 4.39 4.53 2nncA1 THR 93 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 2nncA1 THR 93 HG23 0.01 0.01 -0.17 -0.04 1.22 1.02 2nncA1 GLU 94 H 0.01 0.50 0.37 -0.55 8.60 8.94 2nncA1 GLU 94 HA 0.02 0.11 0.85 -0.75 4.29 4.51 2nncA1 GLU 94 HB2 0.03 -0.09 0.07 -0.04 2.09 2.05 2nncA1 GLU 94 HB3 0.02 0.09 -0.19 -0.04 1.99 1.87 2nncA1 GLU 94 HG2 0.02 0.10 0.04 -0.04 2.34 2.45 2nncA1 GLU 94 HG3 0.03 -0.04 -0.43 -0.04 2.34 1.85 2nncA1 ASN 95 H 0.03 0.13 0.16 -0.55 8.53 8.30 2nncA1 ASN 95 HA 0.03 0.20 0.87 -0.75 4.76 5.11 2nncA1 ASN 95 HB2 0.03 -0.05 0.07 -0.04 2.88 2.89 2nncA1 ASN 95 HB3 0.03 0.07 -0.15 -0.04 2.79 2.70 2nncA1 ASN 95 HD21 0.01 0.01 -0.11 -0.04 7.03 6.91 2nncA1 ASN 95 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.65 2nncA1 LEU 96 H 0.04 0.88 0.39 -0.55 8.37 9.13 2nncA1 LEU 96 HA 0.06 0.20 0.90 -0.75 4.35 4.76 2nncA1 LEU 96 HB2 0.04 -0.03 0.19 -0.04 1.64 1.80 2nncA1 LEU 96 HB3 0.05 -0.00 -0.02 -0.04 1.64 1.62 2nncA1 LEU 96 HG 0.03 0.02 -0.03 -0.04 1.64 1.62 2nncA1 LEU 96 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 2nncA1 LEU 96 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 2nncA1 VAL 97 H 0.13 0.80 0.32 -0.55 8.24 8.93 2nncA1 VAL 97 HA 0.09 0.22 1.15 -0.75 4.13 4.83 2nncA1 VAL 97 HB 0.17 -0.03 0.11 -0.04 2.12 2.33 2nncA1 VAL 97 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.81 2nncA1 VAL 97 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 2nncA1 VAL 98 H 0.10 0.80 0.38 -0.55 8.24 8.97 2nncA1 VAL 98 HA 0.21 0.31 1.19 -0.75 4.13 5.08 2nncA1 VAL 98 HB 0.08 -0.05 0.06 -0.04 2.12 2.17 2nncA1 VAL 98 HG13 0.10 0.02 -0.18 -0.04 0.97 0.86 2nncA1 VAL 98 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.78 2nncA1 VAL 99 H 0.29 0.60 0.33 -0.55 8.24 8.91 2nncA1 VAL 99 HA 0.07 0.40 1.13 -0.75 4.13 4.98 2nncA1 VAL 99 HB 0.48 -0.05 0.04 -0.04 2.12 2.55 2nncA1 VAL 99 HG13 -0.38 0.00 -0.18 -0.04 0.97 0.37 2nncA1 VAL 99 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.70 2nncA1 VAL 100 H 0.06 0.63 0.37 -0.55 8.24 8.74 2nncA1 VAL 100 HA 0.10 0.34 1.08 -0.75 4.13 4.90 2nncA1 VAL 100 HB 0.09 -0.09 0.11 -0.04 2.12 2.19 2nncA1 VAL 100 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 2nncA1 VAL 100 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.87 2nncA1 GLN 101 H 0.10 0.35 0.21 -0.55 8.47 8.59 2nncA1 GLN 101 HA -0.03 0.35 1.03 -0.75 4.36 4.94 2nncA1 GLN 101 HB2 -0.05 0.02 0.00 -0.04 2.15 2.08 2nncA1 GLN 101 HB3 0.19 -0.08 0.12 -0.04 2.02 2.22 2nncA1 GLN 101 HG2 0.08 -0.13 -0.20 -0.04 2.40 2.11 2nncA1 GLN 101 HG3 0.03 0.10 -0.11 -0.04 2.39 2.37 2nncA1 GLN 101 HE21 0.10 -0.02 -0.02 -0.04 6.97 6.98 2nncA1 GLN 101 HE22 0.05 0.31 0.07 -0.04 7.69 8.08 2nncA1 ALA 102 H 0.16 0.60 0.05 -0.55 8.40 8.67 2nncA1 ALA 102 HA 0.05 0.23 0.59 -0.75 4.34 4.46 2nncA1 ALA 102 HB3 0.07 -0.03 -0.20 -0.04 1.41 1.21 2nncA1 GLY 103 H 0.04 0.25 0.09 -0.55 8.43 8.26 2nncA1 GLY 103 HA2 0.03 0.06 0.35 -0.51 4.01 3.93 2nncA1 GLY 103 HA3 0.04 0.04 0.74 -0.51 4.01 4.32 2nncA1 GLY 104 H 0.02 0.12 0.12 -0.55 8.43 8.14 2nncA1 GLY 104 HA2 0.01 0.22 0.72 -0.51 4.01 4.45 2nncA1 GLY 104 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.86 2nncA1 LYS 105 H 0.01 0.22 -0.46 -0.55 8.42 7.63 2nncA1 LYS 105 HA -0.16 0.25 0.94 -0.75 4.32 4.59 2nncA1 LYS 105 HB2 0.01 0.06 0.05 -0.04 1.87 1.94 2nncA1 LYS 105 HB3 -0.60 0.05 -0.08 -0.04 1.79 1.12 2nncA1 LEU 106 H -0.31 0.83 0.29 -0.55 8.37 8.63 2nncA1 LEU 106 HA -0.26 0.24 1.01 -0.75 4.35 4.59 2nncA1 LEU 106 HB2 -0.24 0.05 -0.06 -0.04 1.64 1.35 2nncA1 LEU 106 HB3 -0.33 -0.06 -0.08 -0.04 1.64 1.14 2nncA1 LEU 106 HG -0.20 -0.02 -0.34 -0.04 1.64 1.04 2nncA1 LEU 106 HD13 -0.23 0.01 -0.20 -0.04 0.93 0.47 2nncA1 LEU 106 HD23 -0.63 0.02 -0.20 -0.04 0.89 0.04 2nncA1 TYR 107 H -0.01 0.67 0.37 -0.55 8.29 8.76 2nncA1 TYR 107 HA -0.05 0.31 1.00 -0.75 4.56 5.06 2nncA1 TYR 107 HB2 -0.04 -0.04 0.11 -0.04 3.06 3.05 2nncA1 TYR 107 HB3 -0.03 -0.06 -0.01 -0.04 2.98 2.85 2nncA1 TYR 107 HD2 -0.04 0.10 -0.13 -0.04 7.15 7.03 2nncA1 TYR 107 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 2nncA1 ARG 108 H 0.05 0.51 0.37 -0.55 8.46 8.83 2nncA1 ARG 108 HA 0.05 0.42 1.27 -0.75 4.34 5.33 2nncA1 ARG 108 HB2 -0.03 -0.02 -0.19 -0.04 1.90 1.62 2nncA1 ARG 108 HB3 -0.01 -0.09 -0.10 -0.04 1.80 1.55 2nncA1 ARG 108 HG2 0.01 -0.08 -0.39 -0.04 1.67 1.17 2nncA1 ARG 108 HG3 0.03 0.15 -0.03 -0.04 1.67 1.78 2nncA1 ARG 108 HD2 -0.02 -0.03 -0.15 -0.04 3.22 2.98 2nncA1 ARG 108 HD3 -0.05 0.02 -0.16 -0.04 3.22 2.98 2nncA1 ALA 109 H 0.06 0.72 0.44 -0.55 8.40 9.07 2nncA1 ALA 109 HA 0.03 0.07 0.85 -0.75 4.34 4.54 2nncA1 ALA 109 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2nncA1 VAL 110 H 0.03 0.25 0.24 -0.55 8.24 8.21 2nncA1 VAL 110 HA 0.04 0.35 1.11 -0.75 4.13 4.88 2nncA1 VAL 110 HB 0.02 -0.03 0.08 -0.04 2.12 2.14 2nncA1 VAL 110 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.79 2nncA1 VAL 110 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 2nncA1 ARG 111 H 0.04 0.74 0.35 -0.55 8.46 9.03 2nncA1 ARG 111 HA 0.02 0.08 0.77 -0.75 4.34 4.46 2nncA1 ARG 111 HB2 0.03 0.03 -0.10 -0.04 1.90 1.82 2nncA1 ARG 111 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 2nncA1 ARG 111 HG2 0.02 0.10 -0.33 -0.04 1.67 1.42 2nncA1 ARG 111 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2nncA1 ARG 111 HD2 0.02 0.12 -0.04 -0.04 3.22 3.28 2nncA1 ARG 111 HD3 0.02 -0.07 -0.26 -0.04 3.22 2.87 2nncA1 GLU 112 H 0.02 0.14 0.15 -0.55 8.60 8.36 2nncA1 GLU 112 HA 0.02 0.18 0.79 -0.75 4.29 4.53 2nncA1 GLU 112 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 2nncA1 GLU 112 HB3 0.01 -0.02 0.10 -0.04 1.99 2.05 2nncA1 GLU 112 HG2 0.01 -0.01 -0.48 -0.04 2.34 1.82 2nncA1 GLU 112 HG3 0.01 0.06 -0.17 -0.04 2.34 2.20 2nncA1 VAL 113 H 0.02 0.67 0.35 -0.55 8.24 8.73 2nncA1 VAL 113 HA 0.01 0.33 0.97 -0.75 4.13 4.69 2nncA1 VAL 113 HB 0.02 -0.10 0.07 -0.04 2.12 2.06 2nncA1 VAL 113 HG13 0.01 0.07 -0.29 -0.04 0.97 0.73 2nncA1 VAL 113 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 2nncA1 LYS 114 H 0.01 0.60 0.21 -0.55 8.42 8.69 2nncA1 LYS 114 HA 0.01 -0.04 0.61 -0.75 4.32 4.14 2nncA1 LYS 114 HB2 0.01 0.07 0.21 -0.04 1.87 2.12 2nncA1 LYS 114 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 2nncA1 LYS 114 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2nncA1 LYS 114 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 2nncA1 LYS 114 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2nncA1 LYS 114 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2nncA1 LYS 114 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2nncA1 LYS 114 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 2nncA1 VAL 115 H 0.00 0.12 0.21 -0.55 8.24 8.02 2nncA1 VAL 115 HA -0.00 0.33 0.91 -0.75 4.13 4.62 2nncA1 VAL 115 HB -0.00 -0.23 -0.06 -0.04 2.12 1.78 2nncA1 VAL 115 HG13 -0.01 0.12 -0.34 -0.04 0.97 0.70 2nncA1 VAL 115 HG23 -0.00 0.02 -0.60 -0.04 0.95 0.32 2nncA1 THR 116 H -0.00 0.56 0.25 -0.55 8.28 8.54 2nncA1 THR 116 HA -0.00 0.10 0.70 -0.75 4.39 4.43 2nncA1 THR 116 HB -0.00 0.02 0.12 -0.04 4.32 4.41 2nncA1 THR 116 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 2nncA1 ILE 117 H -0.00 0.16 0.09 -0.55 8.25 7.94 2nncA1 ILE 117 HA -0.01 0.18 0.46 -0.75 4.18 4.06 2nncA1 ILE 117 HB -0.00 -0.02 0.01 -0.04 1.89 1.84 2nncA1 ILE 117 HG23 -0.00 0.00 0.06 -0.04 0.93 0.95