============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 8 1.000 -31.925 -12.687 105.172 -99.200 -91.000 TYR 17 0.840 -21.384 -8.502 91.164 -99.200 -91.000 PHE 21 1.000 -18.028 -11.985 87.591 -99.200 -91.000 TRP 34 1.040 -13.891 -9.171 86.167 -99.200 -91.000 TRP6 34 1.020 -13.112 -9.518 83.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnnD1 ARG 8 HA -0.00 -0.01 0.20 -0.75 4.34 3.78 2nnnD1 LEU 9 H -0.03 0.17 0.12 -0.55 8.37 8.08 2nnnD1 LEU 9 HA -0.02 0.08 0.51 -0.75 4.35 4.17 2nnnD1 LEU 9 HB2 -0.14 0.04 0.14 -0.04 1.64 1.64 2nnnD1 LEU 9 HB3 -0.17 0.00 0.12 -0.04 1.64 1.55 2nnnD1 LEU 9 HG -0.88 0.02 -0.13 -0.04 1.64 0.60 2nnnD1 LEU 9 HD13 -0.18 -0.01 0.09 -0.04 0.93 0.80 2nnnD1 LEU 9 HD23 -0.53 0.01 0.01 -0.04 0.89 0.34 2nnnD1 ASP 10 H 0.08 0.07 -0.26 -0.55 8.40 7.75 2nnnD1 ASP 10 HA 0.45 0.08 0.27 -0.75 4.63 4.68 2nnnD1 ASP 10 HB2 0.09 0.03 -0.04 -0.04 2.71 2.75 2nnnD1 ASP 10 HB3 0.12 0.06 0.06 -0.04 2.70 2.89 2nnnD1 ASP 11 H 0.08 0.33 -0.59 -0.55 8.40 7.67 2nnnD1 ASP 11 HA 0.05 0.18 0.82 -0.75 4.63 4.93 2nnnD1 ASP 11 HB2 0.03 0.18 0.04 -0.04 2.71 2.92 2nnnD1 ASP 11 HB3 0.03 -0.04 0.10 -0.04 2.70 2.75 2nnnD1 GLN 12 H 0.11 0.43 -0.14 -0.55 8.47 8.34 2nnnD1 GLN 12 HA 0.05 0.08 0.57 -0.75 4.36 4.31 2nnnD1 GLN 12 HB2 0.13 -0.06 0.20 -0.04 2.15 2.38 2nnnD1 GLN 12 HB3 0.06 -0.10 0.10 -0.04 2.02 2.04 2nnnD1 GLN 12 HG2 0.04 0.13 0.19 -0.04 2.40 2.72 2nnnD1 GLN 12 HG3 0.02 -0.07 0.14 -0.04 2.39 2.44 2nnnD1 GLN 12 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2nnnD1 GLN 12 HE22 0.01 0.19 -0.10 -0.04 7.69 7.75 2nnnD1 ILE 13 H 0.04 0.19 0.21 -0.55 8.25 8.13 2nnnD1 ILE 13 HA 0.03 0.12 0.34 -0.75 4.18 3.91 2nnnD1 ILE 13 HB 0.02 0.08 0.14 -0.04 1.89 2.09 2nnnD1 ILE 13 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 2nnnD1 ILE 13 HG13 0.01 -0.03 0.08 -0.04 1.21 1.23 2nnnD1 ILE 13 HG23 0.02 0.01 0.07 -0.04 0.93 0.98 2nnnD1 ILE 13 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2nnnD1 GLY 14 H 0.05 0.09 -0.08 -0.55 8.43 7.95 2nnnD1 GLY 14 HA2 0.04 0.11 0.45 -0.51 4.01 4.10 2nnnD1 GLY 14 HA3 0.06 0.06 0.30 -0.51 4.01 3.92 2nnnD1 PHE 15 H 0.20 0.12 -0.15 -0.55 8.34 7.95 2nnnD1 PHE 15 HA 0.00 0.02 0.45 -0.75 4.62 4.34 2nnnD1 PHE 15 HB2 0.00 -0.07 0.11 -0.04 3.15 3.15 2nnnD1 PHE 15 HB3 0.00 0.26 0.10 -0.04 3.06 3.38 2nnnD1 PHE 15 HD2 0.00 0.04 -0.11 -0.04 7.28 7.17 2nnnD1 PHE 15 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2nnnD1 PHE 15 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 2nnnD1 ILE 16 H 0.05 0.48 -0.21 -0.55 8.25 8.03 2nnnD1 ILE 16 HA -0.21 0.03 0.43 -0.75 4.18 3.67 2nnnD1 ILE 16 HB -0.01 0.04 0.09 -0.04 1.89 1.97 2nnnD1 ILE 16 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 2nnnD1 ILE 16 HG13 0.01 0.03 -0.12 -0.04 1.21 1.09 2nnnD1 ILE 16 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2nnnD1 ILE 16 HD13 0.02 -0.00 -0.23 -0.04 0.88 0.62 2nnnD1 LEU 17 H -0.01 0.64 -0.07 -0.55 8.37 8.39 2nnnD1 LEU 17 HA -0.03 0.02 0.47 -0.75 4.35 4.06 2nnnD1 LEU 17 HB2 0.01 0.08 0.24 -0.04 1.64 1.93 2nnnD1 LEU 17 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.56 2nnnD1 LEU 17 HG -0.01 0.02 0.05 -0.04 1.64 1.66 2nnnD1 LEU 17 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 2nnnD1 LEU 17 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2nnnD1 ARG 18 H -0.00 0.59 -0.05 -0.55 8.46 8.45 2nnnD1 ARG 18 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2nnnD1 ARG 18 HB2 0.05 0.01 0.12 -0.04 1.90 2.05 2nnnD1 ARG 18 HB3 0.05 0.08 0.16 -0.04 1.80 2.05 2nnnD1 ARG 18 HG2 0.03 -0.00 -0.22 -0.04 1.67 1.44 2nnnD1 ARG 18 HG3 0.03 -0.04 0.06 -0.04 1.67 1.68 2nnnD1 ARG 18 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.21 2nnnD1 ARG 18 HD3 0.06 -0.01 0.00 -0.04 3.22 3.24 2nnnD1 GLN 19 H -0.16 0.49 -0.19 -0.55 8.47 8.07 2nnnD1 GLN 19 HA -0.08 -0.01 0.50 -0.75 4.36 4.01 2nnnD1 GLN 19 HB2 -0.28 0.17 0.18 -0.04 2.15 2.18 2nnnD1 GLN 19 HB3 -0.18 -0.03 -0.01 -0.04 2.02 1.76 2nnnD1 GLN 19 HG2 -0.23 -0.06 0.04 -0.04 2.40 2.10 2nnnD1 GLN 19 HG3 -0.60 0.07 0.08 -0.04 2.39 1.90 2nnnD1 GLN 19 HE21 -0.20 -0.02 -0.02 -0.04 6.97 6.70 2nnnD1 GLN 19 HE22 -0.16 -0.02 -0.00 -0.04 7.69 7.46 2nnnD1 ALA 20 H -0.07 0.60 -0.04 -0.55 8.40 8.35 2nnnD1 ALA 20 HA -0.01 0.02 0.50 -0.75 4.34 4.10 2nnnD1 ALA 20 HB3 -0.02 0.02 0.12 -0.04 1.41 1.50 2nnnD1 ASN 21 H -0.01 0.68 -0.11 -0.55 8.53 8.55 2nnnD1 ASN 21 HA 0.05 0.01 0.56 -0.75 4.76 4.63 2nnnD1 ASN 21 HB2 0.00 0.16 0.21 -0.04 2.88 3.21 2nnnD1 ASN 21 HB3 0.02 -0.07 0.00 -0.04 2.79 2.70 2nnnD1 ASN 21 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.92 2nnnD1 ASN 21 HD22 -0.01 0.25 -0.01 -0.04 7.74 7.93 2nnnD1 GLN 22 H 0.01 0.67 0.02 -0.55 8.47 8.63 2nnnD1 GLN 22 HA 0.03 -0.04 0.51 -0.75 4.36 4.11 2nnnD1 GLN 22 HB2 -0.01 0.09 0.22 -0.04 2.15 2.41 2nnnD1 GLN 22 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 2nnnD1 GLN 22 HG2 0.02 -0.07 0.06 -0.04 2.40 2.37 2nnnD1 GLN 22 HG3 0.02 0.15 0.09 -0.04 2.39 2.61 2nnnD1 GLN 22 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 2nnnD1 GLN 22 HE22 0.01 0.02 0.00 -0.04 7.69 7.69 2nnnD1 ARG 23 H 0.02 0.63 -0.15 -0.55 8.46 8.41 2nnnD1 ARG 23 HA 0.01 -0.02 0.50 -0.75 4.34 4.07 2nnnD1 ARG 23 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.93 2nnnD1 ARG 23 HB3 0.02 0.15 0.21 -0.04 1.80 2.14 2nnnD1 ARG 23 HG2 0.03 0.04 -0.16 -0.04 1.67 1.53 2nnnD1 ARG 23 HG3 -0.00 -0.08 0.05 -0.04 1.67 1.59 2nnnD1 ARG 23 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 2nnnD1 ARG 23 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 2nnnD1 TYR 24 H 0.14 0.53 -0.10 -0.55 8.29 8.32 2nnnD1 TYR 24 HA 0.03 0.03 0.53 -0.75 4.56 4.39 2nnnD1 TYR 24 HB2 0.01 0.07 0.13 -0.04 3.06 3.23 2nnnD1 TYR 24 HB3 -0.00 0.05 0.19 -0.04 2.98 3.18 2nnnD1 TYR 24 HD2 -0.00 0.02 -0.13 -0.04 7.15 7.00 2nnnD1 TYR 24 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.64 2nnnD1 ALA 25 H 0.14 0.70 0.06 -0.55 8.40 8.76 2nnnD1 ALA 25 HA 0.05 -0.05 0.54 -0.75 4.34 4.13 2nnnD1 ALA 25 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 2nnnD1 ALA 26 H 0.00 0.50 -0.26 -0.55 8.40 8.10 2nnnD1 ALA 26 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 2nnnD1 ALA 26 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2nnnD1 LEU 27 H -0.08 0.63 0.03 -0.55 8.37 8.41 2nnnD1 LEU 27 HA -0.09 0.02 0.56 -0.75 4.35 4.09 2nnnD1 LEU 27 HB2 -0.21 0.09 0.17 -0.04 1.64 1.65 2nnnD1 LEU 27 HB3 -0.13 -0.05 0.05 -0.04 1.64 1.47 2nnnD1 LEU 27 HG -0.05 0.07 0.08 -0.04 1.64 1.70 2nnnD1 LEU 27 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 2nnnD1 LEU 27 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.77 2nnnD1 PHE 28 H -0.16 0.66 -0.15 -0.55 8.34 8.13 2nnnD1 PHE 28 HA -0.29 0.01 0.45 -0.75 4.62 4.03 2nnnD1 PHE 28 HB2 -0.59 0.09 0.11 -0.04 3.15 2.72 2nnnD1 PHE 28 HB3 -0.18 0.08 0.18 -0.04 3.06 3.10 2nnnD1 PHE 28 HD2 -0.13 0.05 -0.12 -0.04 7.28 7.03 2nnnD1 PHE 28 HE2 -0.19 0.15 -0.21 -0.04 7.38 7.09 2nnnD1 PHE 28 HZ -0.42 -0.03 -0.13 -0.04 7.32 6.69 2nnnD1 ALA 29 H 0.05 0.60 -0.02 -0.55 8.40 8.49 2nnnD1 ALA 29 HA 0.02 -0.01 0.39 -0.75 4.34 3.98 2nnnD1 ALA 29 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 2nnnD1 ASN 30 H -0.07 0.45 -0.23 -0.55 8.53 8.12 2nnnD1 ASN 30 HA -0.07 0.03 0.58 -0.75 4.76 4.55 2nnnD1 ASN 30 HB2 -0.08 0.14 0.17 -0.04 2.88 3.07 2nnnD1 ASN 30 HB3 -0.07 -0.05 0.00 -0.04 2.79 2.63 2nnnD1 ASN 30 HD21 -0.03 -0.13 0.02 -0.04 7.03 6.85 2nnnD1 ASN 30 HD22 -0.04 0.77 0.18 -0.04 7.74 8.61 2nnnD1 GLY 31 H -0.21 0.39 -0.20 -0.55 8.43 7.88 2nnnD1 GLY 31 HA2 -0.15 0.12 0.71 -0.51 4.01 4.18 2nnnD1 GLY 31 HA3 -0.20 0.03 0.28 -0.51 4.01 3.60 2nnnD1 ILE 32 H -0.38 0.41 -0.03 -0.55 8.25 7.71 2nnnD1 ILE 32 HA -0.56 0.06 0.34 -0.75 4.18 3.27 2nnnD1 ILE 32 HB -1.45 0.11 0.09 -0.04 1.89 0.61 2nnnD1 ILE 32 HG12 -0.72 -0.00 -0.07 -0.04 1.49 0.66 2nnnD1 ILE 32 HG13 -0.54 -0.10 -0.07 -0.04 1.21 0.46 2nnnD1 ILE 32 HG23 -0.26 -0.01 0.02 -0.04 0.93 0.63 2nnnD1 ILE 32 HD13 -1.37 0.00 0.00 -0.04 0.88 -0.52 2nnnD1 GLY 33 H -0.19 0.18 -0.07 -0.55 8.43 7.80 2nnnD1 GLY 33 HA2 -0.10 0.04 0.27 -0.51 4.01 3.71 2nnnD1 GLY 33 HA3 -0.12 0.19 0.39 -0.51 4.01 3.96 2nnnD1 ASN 34 H -0.14 0.01 -0.36 -0.55 8.53 7.49 2nnnD1 ASN 34 HA -0.02 0.29 0.94 -0.75 4.76 5.22 2nnnD1 ASN 34 HB2 0.04 0.00 0.10 -0.04 2.88 2.99 2nnnD1 ASN 34 HB3 -0.02 0.11 -0.12 -0.04 2.79 2.71 2nnnD1 ASN 34 HD21 -0.10 -0.03 -0.07 -0.04 7.03 6.78 2nnnD1 ASN 34 HD22 0.06 0.10 -0.05 -0.04 7.74 7.80 2nnnD1 GLY 35 H -0.04 0.06 -0.05 -0.55 8.43 7.85 2nnnD1 GLY 35 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 2nnnD1 GLY 35 HA3 0.02 0.13 0.31 -0.51 4.01 3.96 2nnnD1 LEU 36 H 0.08 0.01 -0.56 -0.55 8.37 7.35 2nnnD1 LEU 36 HA 0.13 0.06 0.50 -0.75 4.35 4.28 2nnnD1 LEU 36 HB2 0.29 -0.02 -0.07 -0.04 1.64 1.80 2nnnD1 LEU 36 HB3 0.30 -0.04 -0.09 -0.04 1.64 1.77 2nnnD1 LEU 36 HG 0.16 0.11 -0.13 -0.04 1.64 1.74 2nnnD1 LEU 36 HD13 0.35 0.00 -0.16 -0.04 0.93 1.08 2nnnD1 LEU 36 HD23 0.12 -0.00 -0.11 -0.04 0.89 0.85 2nnnD1 THR 37 H 0.12 0.07 0.16 -0.55 8.28 8.08 2nnnD1 THR 37 HA 0.11 0.23 0.60 -0.75 4.39 4.58 2nnnD1 THR 37 HB 0.01 0.03 0.14 -0.04 4.32 4.46 2nnnD1 THR 37 HG23 0.05 0.05 0.06 -0.04 1.22 1.34 2nnnD1 PRO 38 HA -0.88 0.11 0.44 -0.51 4.44 3.61 2nnnD1 PRO 38 HB2 -0.14 0.03 0.03 -0.04 2.28 2.15 2nnnD1 PRO 38 HB3 -0.28 0.09 0.06 -0.04 2.02 1.85 2nnnD1 PRO 38 HG2 -0.09 0.05 0.10 -0.04 2.03 2.05 2nnnD1 PRO 38 HG3 -0.56 0.11 0.08 -0.04 2.03 1.61 2nnnD1 PRO 38 HD2 -0.07 0.07 0.23 -0.04 3.68 3.86 2nnnD1 PRO 38 HD3 -0.08 0.23 0.20 -0.04 3.65 3.95 2nnnD1 THR 39 H -0.04 0.11 -0.21 -0.55 8.28 7.59 2nnnD1 THR 39 HA -0.00 0.18 0.42 -0.75 4.39 4.23 2nnnD1 THR 39 HB -0.00 0.06 -0.03 -0.04 4.32 4.31 2nnnD1 THR 39 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.19 2nnnD1 GLN 40 H 0.05 0.03 -0.18 -0.55 8.47 7.82 2nnnD1 GLN 40 HA 0.06 0.07 0.48 -0.75 4.36 4.20 2nnnD1 GLN 40 HB2 0.13 0.01 0.15 -0.04 2.15 2.40 2nnnD1 GLN 40 HB3 0.13 0.07 -0.03 -0.04 2.02 2.14 2nnnD1 GLN 40 HG2 0.05 0.08 0.06 -0.04 2.40 2.56 2nnnD1 GLN 40 HG3 0.05 -0.06 0.05 -0.04 2.39 2.39 2nnnD1 GLN 40 HE21 0.04 0.08 0.01 -0.04 6.97 7.07 2nnnD1 GLN 40 HE22 0.04 -0.01 0.02 -0.04 7.69 7.69 2nnnD1 TRP 41 H 0.30 0.53 -0.28 -0.55 7.97 7.97 2nnnD1 TRP 41 HA 0.09 0.02 0.37 -0.75 4.62 4.35 2nnnD1 TRP 41 HB2 0.36 0.00 -0.06 -0.04 3.23 3.49 2nnnD1 TRP 41 HB3 0.06 0.13 0.07 -0.04 3.23 3.45 2nnnD1 TRP 41 HD1 0.19 0.04 -0.13 -0.04 7.22 7.28 2nnnD1 TRP 41 HE1 0.16 0.01 -0.07 -0.04 10.20 10.25 2nnnD1 TRP 41 HE3 0.12 -0.04 -0.08 -0.04 7.59 7.54 2nnnD1 TRP 41 HZ2 0.06 -0.01 -0.13 -0.04 7.44 7.32 2nnnD1 TRP 41 HZ3 0.04 0.08 -0.16 -0.04 7.13 7.05 2nnnD1 TRP 41 HH2 0.03 0.13 -0.05 -0.04 7.19 7.26 2nnnD1 ALA 42 H 0.12 0.56 -0.11 -0.55 8.40 8.42 2nnnD1 ALA 42 HA -0.09 0.01 0.40 -0.75 4.34 3.91 2nnnD1 ALA 42 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2nnnD1 ALA 43 H -0.02 0.53 -0.20 -0.55 8.40 8.15 2nnnD1 ALA 43 HA -0.06 0.06 0.39 -0.75 4.34 3.98 2nnnD1 ALA 43 HB3 -0.02 0.02 0.01 -0.04 1.41 1.39 2nnnD1 LEU 44 H -0.12 0.40 -0.28 -0.55 8.37 7.83 2nnnD1 LEU 44 HA -0.12 -0.02 0.32 -0.75 4.35 3.77 2nnnD1 LEU 44 HB2 -0.08 0.11 0.11 -0.04 1.64 1.74 2nnnD1 LEU 44 HB3 -0.45 0.10 0.09 -0.04 1.64 1.33 2nnnD1 LEU 44 HG -0.16 -0.01 -0.06 -0.04 1.64 1.36 2nnnD1 LEU 44 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2nnnD1 LEU 44 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 2nnnD1 VAL 45 H -0.53 0.72 -0.03 -0.55 8.24 7.85 2nnnD1 VAL 45 HA -0.39 -0.01 0.44 -0.75 4.13 3.42 2nnnD1 VAL 45 HB -0.31 0.12 0.13 -0.04 2.12 2.02 2nnnD1 VAL 45 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.67 2nnnD1 VAL 45 HG23 -1.05 0.06 -0.00 -0.04 0.95 -0.08 2nnnD1 ARG 46 H -0.16 0.60 -0.22 -0.55 8.46 8.13 2nnnD1 ARG 46 HA -0.08 0.01 0.35 -0.75 4.34 3.87 2nnnD1 ARG 46 HB2 -0.07 0.09 0.06 -0.04 1.90 1.93 2nnnD1 ARG 46 HB3 -0.07 0.05 0.09 -0.04 1.80 1.83 2nnnD1 ARG 46 HG2 -0.04 0.02 -0.12 -0.04 1.67 1.49 2nnnD1 ARG 46 HG3 -0.04 -0.05 -0.20 -0.04 1.67 1.34 2nnnD1 ARG 46 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.08 2nnnD1 ARG 46 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.13 2nnnD1 LEU 47 H -0.09 0.59 -0.09 -0.55 8.37 8.24 2nnnD1 LEU 47 HA -0.05 0.12 0.47 -0.75 4.35 4.13 2nnnD1 LEU 47 HB2 -0.07 0.10 0.07 -0.04 1.64 1.70 2nnnD1 LEU 47 HB3 -0.04 -0.16 -0.07 -0.04 1.64 1.33 2nnnD1 LEU 47 HG -0.05 0.17 -0.02 -0.04 1.64 1.70 2nnnD1 LEU 47 HD13 -0.03 -0.06 -0.28 -0.04 0.93 0.52 2nnnD1 LEU 47 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.70 2nnnD1 GLY 48 H -0.11 0.49 -0.28 -0.55 8.43 7.98 2nnnD1 GLY 48 HA2 -0.06 -0.06 0.43 -0.51 4.01 3.81 2nnnD1 GLY 48 HA3 -0.09 0.05 0.30 -0.51 4.01 3.76 2nnnD1 GLU 49 H -0.07 0.32 -0.32 -0.55 8.60 7.98 2nnnD1 GLU 49 HA -0.03 0.04 0.60 -0.75 4.29 4.14 2nnnD1 GLU 49 HB2 -0.04 0.12 0.14 -0.04 2.09 2.26 2nnnD1 GLU 49 HB3 -0.03 -0.08 0.03 -0.04 1.99 1.87 2nnnD1 GLU 49 HG2 -0.04 -0.07 -0.02 -0.04 2.34 2.18 2nnnD1 GLU 49 HG3 -0.07 0.24 0.01 -0.04 2.34 2.48 2nnnD1 THR 50 H -0.04 0.46 0.03 -0.55 8.28 8.18 2nnnD1 THR 50 HA -0.02 0.11 0.70 -0.75 4.39 4.42 2nnnD1 THR 50 HB -0.02 -0.08 0.05 -0.04 4.32 4.22 2nnnD1 THR 50 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.10 2nnnD1 GLY 51 H -0.03 0.32 -0.14 -0.55 8.43 8.03 2nnnD1 GLY 51 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.77 2nnnD1 GLY 51 HA3 -0.02 0.04 0.56 -0.51 4.01 4.08 2nnnD1 PRO 52 HA -0.01 0.23 0.38 -0.51 4.44 4.53 2nnnD1 PRO 52 HB2 -0.01 -0.03 -0.08 -0.04 2.28 2.11 2nnnD1 PRO 52 HB3 -0.01 -0.02 -0.06 -0.04 2.02 1.89 2nnnD1 PRO 52 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2nnnD1 PRO 52 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 2nnnD1 PRO 52 HD2 -0.01 0.13 0.24 -0.04 3.68 4.00 2nnnD1 PRO 52 HD3 -0.01 0.06 0.15 -0.04 3.65 3.81 2nnnD1 CYS 53 H -0.01 0.42 0.30 -0.55 8.50 8.66 2nnnD1 CYS 53 HA -0.01 0.14 0.81 -0.75 4.58 4.76 2nnnD1 CYS 53 HB2 -0.02 0.32 -0.31 -0.04 2.97 2.92 2nnnD1 CYS 53 HB3 -0.02 -0.12 -0.05 -0.04 2.97 2.74 2nnnD1 PRO 54 HA -0.01 0.28 0.70 -0.51 4.44 4.90 2nnnD1 PRO 54 HB2 -0.01 -0.21 0.11 -0.04 2.28 2.12 2nnnD1 PRO 54 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 2nnnD1 PRO 54 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2nnnD1 PRO 54 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 2nnnD1 PRO 54 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 2nnnD1 PRO 54 HD3 -0.01 0.24 0.20 -0.04 3.65 4.04 2nnnD1 GLN 55 H -0.01 0.23 0.23 -0.55 8.47 8.37 2nnnD1 GLN 55 HA -0.01 0.16 0.25 -0.75 4.36 4.00 2nnnD1 GLN 55 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 2nnnD1 GLN 55 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 2nnnD1 GLN 55 HG2 -0.01 -0.04 -0.26 -0.04 2.40 2.06 2nnnD1 GLN 55 HG3 -0.01 0.05 -0.05 -0.04 2.39 2.34 2nnnD1 GLN 55 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 2nnnD1 GLN 55 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 2nnnD1 ASN 56 H -0.01 0.09 -0.13 -0.55 8.53 7.94 2nnnD1 ASN 56 HA -0.01 0.09 0.42 -0.75 4.76 4.51 2nnnD1 ASN 56 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.89 2nnnD1 ASN 56 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.77 2nnnD1 ASN 56 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 2nnnD1 ASN 56 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2nnnD1 GLN 57 H -0.01 0.06 -0.21 -0.55 8.47 7.77 2nnnD1 GLN 57 HA -0.01 0.05 0.51 -0.75 4.36 4.16 2nnnD1 GLN 57 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.14 2nnnD1 GLN 57 HB3 -0.01 0.21 0.13 -0.04 2.02 2.31 2nnnD1 GLN 57 HG2 -0.01 0.06 -0.05 -0.04 2.40 2.36 2nnnD1 GLN 57 HG3 -0.01 0.01 -0.25 -0.04 2.39 2.09 2nnnD1 GLN 57 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 2nnnD1 GLN 57 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 2nnnD1 LEU 58 H -0.01 0.53 -0.24 -0.55 8.37 8.10 2nnnD1 LEU 58 HA -0.02 0.08 0.31 -0.75 4.35 3.96 2nnnD1 LEU 58 HB2 -0.02 0.04 -0.07 -0.04 1.64 1.55 2nnnD1 LEU 58 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 2nnnD1 LEU 58 HG -0.02 -0.02 -0.28 -0.04 1.64 1.28 2nnnD1 LEU 58 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.82 2nnnD1 LEU 58 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2nnnD1 GLY 59 H -0.01 0.40 -0.23 -0.55 8.43 8.04 2nnnD1 GLY 59 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2nnnD1 GLY 59 HA3 -0.01 -0.00 0.21 -0.51 4.01 3.70 2nnnD1 ARG 60 H -0.01 0.53 -0.09 -0.55 8.46 8.34 2nnnD1 ARG 60 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 2nnnD1 ARG 60 HB2 -0.01 0.08 0.19 -0.04 1.90 2.12 2nnnD1 ARG 60 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.77 2nnnD1 ARG 60 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 2nnnD1 ARG 60 HG3 -0.01 0.07 0.05 -0.04 1.67 1.73 2nnnD1 ARG 60 HD2 -0.01 0.03 0.00 -0.04 3.22 3.21 2nnnD1 ARG 60 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2nnnD1 LEU 61 H -0.02 0.55 -0.23 -0.55 8.37 8.12 2nnnD1 LEU 61 HA -0.02 0.04 0.45 -0.75 4.35 4.07 2nnnD1 LEU 61 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 2nnnD1 LEU 61 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 2nnnD1 LEU 61 HG -0.02 0.07 0.00 -0.04 1.64 1.65 2nnnD1 LEU 61 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2nnnD1 LEU 61 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2nnnD1 THR 62 H -0.02 0.29 -0.63 -0.55 8.28 7.37 2nnnD1 THR 62 HA -0.03 0.17 0.85 -0.75 4.39 4.63 2nnnD1 THR 62 HB -0.02 -0.11 0.09 -0.04 4.32 4.24 2nnnD1 THR 62 HG23 -0.04 -0.01 -0.24 -0.04 1.22 0.89 2nnnD1 ALA 63 H -0.02 0.31 -0.27 -0.55 8.40 7.87 2nnnD1 ALA 63 HA -0.01 0.04 0.23 -0.75 4.34 3.85 2nnnD1 ALA 63 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 2nnnD1 ASP 65 HA -0.01 0.05 0.18 -0.75 4.63 4.09 2nnnD1 ASP 65 HB2 -0.00 -0.07 0.12 -0.04 2.71 2.72 2nnnD1 ASP 65 HB3 -0.00 0.13 0.06 -0.04 2.70 2.85 2nnnD1 ALA 66 H -0.00 0.17 0.10 -0.55 8.40 8.13 2nnnD1 ALA 66 HA -0.00 0.04 0.36 -0.75 4.34 3.98 2nnnD1 ALA 66 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2nnnD1 ALA 67 H -0.00 0.10 -0.14 -0.55 8.40 7.82 2nnnD1 ALA 67 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2nnnD1 ALA 67 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2nnnD1 THR 68 H -0.00 0.15 -0.22 -0.55 8.28 7.66 2nnnD1 THR 68 HA 0.00 0.02 0.32 -0.75 4.39 3.97 2nnnD1 THR 68 HB -0.00 0.24 -0.00 -0.04 4.32 4.51 2nnnD1 THR 68 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2nnnD1 ILE 69 H -0.00 0.65 -0.11 -0.55 8.25 8.24 2nnnD1 ILE 69 HA -0.00 0.05 0.37 -0.75 4.18 3.85 2nnnD1 ILE 69 HB -0.01 0.09 0.02 -0.04 1.89 1.95 2nnnD1 ILE 69 HG12 -0.01 0.05 -0.11 -0.04 1.49 1.38 2nnnD1 ILE 69 HG13 -0.01 -0.09 -0.12 -0.04 1.21 0.95 2nnnD1 ILE 69 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.83 2nnnD1 ILE 69 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 2nnnD1 LYS 70 H -0.00 0.45 -0.21 -0.55 8.42 8.11 2nnnD1 LYS 70 HA 0.00 -0.03 0.42 -0.75 4.32 3.96 2nnnD1 LYS 70 HB2 -0.00 0.05 0.14 -0.04 1.87 2.02 2nnnD1 LYS 70 HB3 0.00 0.22 0.18 -0.04 1.79 2.15 2nnnD1 LYS 70 HG2 0.00 -0.01 -0.18 -0.04 1.46 1.23 2nnnD1 LYS 70 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 2nnnD1 LYS 70 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2nnnD1 LYS 70 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 2nnnD1 LYS 70 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2nnnD1 LYS 70 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2nnnD1 GLY 71 H 0.00 0.44 -0.22 -0.55 8.43 8.11 2nnnD1 GLY 71 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2nnnD1 GLY 71 HA3 0.01 0.09 0.30 -0.51 4.01 3.89 2nnnD1 VAL 72 H 0.01 0.49 -0.10 -0.55 8.24 8.09 2nnnD1 VAL 72 HA 0.02 0.02 0.47 -0.75 4.13 3.89 2nnnD1 VAL 72 HB 0.02 -0.11 -0.00 -0.04 2.12 1.99 2nnnD1 VAL 72 HG13 0.01 0.03 0.00 -0.04 0.97 0.97 2nnnD1 VAL 72 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 2nnnD1 VAL 73 H 0.00 0.70 -0.10 -0.55 8.24 8.29 2nnnD1 VAL 73 HA 0.00 0.02 0.48 -0.75 4.13 3.88 2nnnD1 VAL 73 HB 0.00 0.08 0.12 -0.04 2.12 2.29 2nnnD1 VAL 73 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 2nnnD1 VAL 73 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.91 2nnnD1 GLU 74 H 0.01 0.64 -0.17 -0.55 8.60 8.53 2nnnD1 GLU 74 HA 0.01 -0.01 0.47 -0.75 4.29 4.00 2nnnD1 GLU 74 HB2 0.01 0.20 0.19 -0.04 2.09 2.45 2nnnD1 GLU 74 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 2nnnD1 GLU 74 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 2nnnD1 GLU 74 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 2nnnD1 ARG 75 H 0.02 0.45 -0.12 -0.55 8.46 8.25 2nnnD1 ARG 75 HA 0.02 0.06 0.60 -0.75 4.34 4.26 2nnnD1 ARG 75 HB2 0.03 0.05 0.20 -0.04 1.90 2.14 2nnnD1 ARG 75 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.74 2nnnD1 ARG 75 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 2nnnD1 ARG 75 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 2nnnD1 ARG 75 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.12 2nnnD1 ARG 75 HD3 0.02 0.10 0.02 -0.04 3.22 3.31 2nnnD1 LEU 76 H 0.02 0.62 -0.13 -0.55 8.37 8.33 2nnnD1 LEU 76 HA 0.04 0.04 0.39 -0.75 4.35 4.06 2nnnD1 LEU 76 HB2 0.02 0.16 0.24 -0.04 1.64 2.02 2nnnD1 LEU 76 HB3 0.01 -0.08 -0.10 -0.04 1.64 1.43 2nnnD1 LEU 76 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 2nnnD1 LEU 76 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 2nnnD1 LEU 76 HD23 0.01 0.04 -0.10 -0.04 0.89 0.79 2nnnD1 ASP 77 H 0.01 0.69 -0.10 -0.55 8.40 8.46 2nnnD1 ASP 77 HA 0.01 -0.04 0.52 -0.75 4.63 4.36 2nnnD1 ASP 77 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 2nnnD1 ASP 77 HB3 0.01 0.10 0.16 -0.04 2.70 2.93 2nnnD1 LYS 78 H 0.01 0.58 -0.12 -0.55 8.42 8.34 2nnnD1 LYS 78 HA 0.01 -0.02 0.43 -0.75 4.32 3.99 2nnnD1 LYS 78 HB2 0.01 0.02 0.19 -0.04 1.87 2.05 2nnnD1 LYS 78 HB3 0.02 0.18 0.22 -0.04 1.79 2.17 2nnnD1 LYS 78 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 2nnnD1 LYS 78 HG3 0.01 -0.06 0.04 -0.04 1.46 1.41 2nnnD1 LYS 78 HD2 0.02 0.07 -0.28 -0.04 1.69 1.46 2nnnD1 LYS 78 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 2nnnD1 LYS 78 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 2nnnD1 LYS 78 HE3 0.02 0.06 0.11 -0.04 2.99 3.14 2nnnD1 ARG 79 H 0.02 0.23 -0.66 -0.55 8.46 7.50 2nnnD1 ARG 79 HA 0.02 0.11 0.63 -0.75 4.34 4.35 2nnnD1 ARG 79 HB2 0.04 0.04 0.10 -0.04 1.90 2.04 2nnnD1 ARG 79 HB3 0.04 -0.04 0.11 -0.04 1.80 1.87 2nnnD1 ARG 79 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.60 2nnnD1 ARG 79 HG3 0.03 0.16 -0.02 -0.04 1.67 1.80 2nnnD1 ARG 79 HD2 0.05 -0.05 -0.08 -0.04 3.22 3.10 2nnnD1 ARG 79 HD3 0.05 -0.06 -0.11 -0.04 3.22 3.06 2nnnD1 GLY 80 H 0.02 0.57 -0.23 -0.55 8.43 8.24 2nnnD1 GLY 80 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 2nnnD1 GLY 80 HA3 0.02 0.05 0.56 -0.51 4.01 4.13 2nnnD1 LEU 81 H 0.02 0.58 0.08 -0.55 8.37 8.51 2nnnD1 LEU 81 HA 0.02 0.00 0.41 -0.75 4.35 4.02 2nnnD1 LEU 81 HB2 0.03 0.05 0.00 -0.04 1.64 1.69 2nnnD1 LEU 81 HB3 0.03 -0.08 0.08 -0.04 1.64 1.62 2nnnD1 LEU 81 HG 0.04 0.09 -0.27 -0.04 1.64 1.46 2nnnD1 LEU 81 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.92 2nnnD1 LEU 81 HD23 0.04 -0.01 -0.25 -0.04 0.89 0.63 2nnnD1 ILE 82 H 0.01 0.21 -0.05 -0.55 8.25 7.87 2nnnD1 ILE 82 HA -0.00 0.14 1.07 -0.75 4.18 4.62 2nnnD1 ILE 82 HB -0.01 0.09 0.03 -0.04 1.89 1.96 2nnnD1 ILE 82 HG12 0.00 0.05 -0.07 -0.04 1.49 1.43 2nnnD1 ILE 82 HG13 0.01 -0.09 -0.14 -0.04 1.21 0.94 2nnnD1 ILE 82 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.63 2nnnD1 ILE 82 HD13 0.00 -0.01 -0.34 -0.04 0.88 0.49 2nnnD1 GLN 83 H -0.00 0.84 0.20 -0.55 8.47 8.97 2nnnD1 GLN 83 HA 0.00 0.12 0.72 -0.75 4.36 4.44 2nnnD1 GLN 83 HB2 -0.00 0.05 0.05 -0.04 2.15 2.21 2nnnD1 GLN 83 HB3 -0.00 -0.02 -0.13 -0.04 2.02 1.83 2nnnD1 GLN 83 HG2 -0.01 -0.02 -0.22 -0.04 2.40 2.12 2nnnD1 GLN 83 HG3 -0.00 0.01 -0.24 -0.04 2.39 2.11 2nnnD1 GLN 83 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 2nnnD1 GLN 83 HE22 -0.01 -0.05 -0.12 -0.04 7.69 7.48 2nnnD1 ARG 84 H -0.00 0.17 0.15 -0.55 8.46 8.23 2nnnD1 ARG 84 HA -0.00 0.41 1.07 -0.75 4.34 5.07 2nnnD1 ARG 84 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 2nnnD1 ARG 84 HB3 -0.00 -0.02 0.00 -0.04 1.80 1.74 2nnnD1 ARG 84 HG2 -0.00 -0.00 -0.10 -0.04 1.67 1.53 2nnnD1 ARG 84 HG3 -0.00 -0.06 -0.23 -0.04 1.67 1.35 2nnnD1 ARG 84 HD2 0.00 0.02 -0.04 -0.04 3.22 3.15 2nnnD1 ARG 84 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2nnnD1 SER 85 H -0.00 0.59 0.30 -0.55 8.46 8.80 2nnnD1 SER 85 HA -0.00 0.08 0.59 -0.75 4.49 4.41 2nnnD1 SER 85 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 2nnnD1 SER 85 HB3 -0.00 0.05 -0.23 -0.04 3.93 3.71 2nnnD1 ALA 86 H -0.00 0.12 0.11 -0.55 8.40 8.08 2nnnD1 ALA 86 HA -0.00 0.11 0.38 -0.75 4.34 4.07 2nnnD1 ALA 86 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2nnnD1 ASP 87 H -0.00 0.64 0.27 -0.55 8.40 8.76 2nnnD1 ASP 87 HA -0.00 0.11 0.49 -0.75 4.63 4.47 2nnnD1 ASP 87 HB2 -0.00 -0.01 -0.18 -0.04 2.71 2.47 2nnnD1 ASP 87 HB3 -0.00 0.28 0.11 -0.04 2.70 3.05 2nnnD1 PRO 88 HA -0.00 0.11 0.40 -0.51 4.44 4.43 2nnnD1 PRO 88 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.21 2nnnD1 PRO 88 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2nnnD1 PRO 88 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 2nnnD1 PRO 88 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 2nnnD1 PRO 88 HD2 -0.00 0.02 0.19 -0.04 3.68 3.85 2nnnD1 PRO 88 HD3 -0.00 0.32 0.24 -0.04 3.65 4.16 2nnnD1 ASP 89 H -0.00 0.04 -0.33 -0.55 8.40 7.56 2nnnD1 ASP 89 HA -0.00 0.22 0.80 -0.75 4.63 4.89 2nnnD1 ASP 89 HB2 -0.00 -0.02 -0.04 -0.04 2.71 2.60 2nnnD1 ASP 89 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 2nnnD1 ASP 90 H -0.00 0.12 -0.29 -0.55 8.40 7.68 2nnnD1 ASP 90 HA -0.00 0.13 0.51 -0.75 4.63 4.52 2nnnD1 ASP 90 HB2 -0.00 0.11 -0.04 -0.04 2.71 2.73 2nnnD1 ASP 90 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.74 2nnnD1 GLY 91 H -0.00 0.18 -0.01 -0.55 8.43 8.05 2nnnD1 GLY 91 HA2 -0.00 0.21 0.28 -0.51 4.01 3.99 2nnnD1 GLY 91 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 2nnnD1 ARG 92 H -0.00 0.01 -0.42 -0.55 8.46 7.50 2nnnD1 ARG 92 HA -0.00 0.12 0.47 -0.75 4.34 4.17 2nnnD1 ARG 92 HB2 -0.00 -0.00 -0.04 -0.04 1.90 1.81 2nnnD1 ARG 92 HB3 -0.00 0.01 0.10 -0.04 1.80 1.86 2nnnD1 ARG 92 HG2 -0.00 0.03 0.00 -0.04 1.67 1.66 2nnnD1 ARG 92 HG3 -0.00 -0.07 -0.03 -0.04 1.67 1.54 2nnnD1 ARG 92 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2nnnD1 ARG 92 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2nnnD1 ARG 93 H -0.00 0.48 -0.13 -0.55 8.46 8.26 2nnnD1 ARG 93 HA -0.00 0.18 0.94 -0.75 4.34 4.71 2nnnD1 ARG 93 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.92 2nnnD1 ARG 93 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.67 2nnnD1 ARG 93 HG2 -0.00 0.20 0.08 -0.04 1.67 1.91 2nnnD1 ARG 93 HG3 -0.00 0.05 -0.19 -0.04 1.67 1.48 2nnnD1 ARG 93 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2nnnD1 ARG 93 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2nnnD1 LEU 94 H -0.00 0.09 0.19 -0.55 8.37 8.10 2nnnD1 LEU 94 HA -0.00 0.21 0.91 -0.75 4.35 4.71 2nnnD1 LEU 94 HB2 -0.00 -0.09 0.07 -0.04 1.64 1.58 2nnnD1 LEU 94 HB3 -0.00 0.08 -0.10 -0.04 1.64 1.58 2nnnD1 LEU 94 HG -0.00 -0.00 -0.11 -0.04 1.64 1.48 2nnnD1 LEU 94 HD13 -0.00 0.01 -0.34 -0.04 0.93 0.56 2nnnD1 LEU 94 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 2nnnD1 LEU 95 H -0.00 0.85 0.27 -0.55 8.37 8.93 2nnnD1 LEU 95 HA -0.01 0.06 0.58 -0.75 4.35 4.22 2nnnD1 LEU 95 HB2 -0.01 0.17 0.02 -0.04 1.64 1.78 2nnnD1 LEU 95 HB3 -0.01 0.01 -0.19 -0.04 1.64 1.41 2nnnD1 LEU 95 HG -0.01 0.08 -0.32 -0.04 1.64 1.34 2nnnD1 LEU 95 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 2nnnD1 LEU 95 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 2nnnD1 VAL 96 H -0.01 0.73 0.21 -0.55 8.24 8.62 2nnnD1 VAL 96 HA -0.01 0.22 0.96 -0.75 4.13 4.55 2nnnD1 VAL 96 HB -0.01 0.10 0.10 -0.04 2.12 2.27 2nnnD1 VAL 96 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.76 2nnnD1 VAL 96 HG23 -0.01 -0.04 -0.05 -0.04 0.95 0.81 2nnnD1 SER 97 H -0.01 0.56 0.34 -0.55 8.46 8.80 2nnnD1 SER 97 HA -0.02 0.15 0.69 -0.75 4.49 4.56 2nnnD1 SER 97 HB2 -0.01 -0.04 -0.25 -0.04 3.95 3.62 2nnnD1 SER 97 HB3 -0.01 -0.03 -0.13 -0.04 3.93 3.72 2nnnD1 LEU 98 H -0.02 0.18 0.05 -0.55 8.37 8.04 2nnnD1 LEU 98 HA -0.02 0.16 0.82 -0.75 4.35 4.55 2nnnD1 LEU 98 HB2 -0.03 0.00 0.07 -0.04 1.64 1.65 2nnnD1 LEU 98 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.55 2nnnD1 LEU 98 HG -0.03 -0.08 -0.25 -0.04 1.64 1.24 2nnnD1 LEU 98 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 2nnnD1 LEU 98 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 2nnnD1 SER 99 H -0.00 0.50 0.01 -0.55 8.46 8.42 2nnnD1 SER 99 HA -0.00 0.17 0.54 -0.75 4.49 4.45 2nnnD1 SER 99 HB2 0.01 -0.06 0.02 -0.04 3.95 3.88 2nnnD1 SER 99 HB3 0.01 -0.18 0.07 -0.04 3.93 3.78 2nnnD1 PRO 100 HA 0.00 0.11 0.53 -0.51 4.44 4.57 2nnnD1 PRO 100 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2nnnD1 PRO 100 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 2nnnD1 PRO 100 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2nnnD1 PRO 100 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2nnnD1 PRO 100 HD2 0.00 0.11 0.21 -0.04 3.68 3.97 2nnnD1 PRO 100 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 2nnnD1 ALA 101 H 0.01 0.19 -0.17 -0.55 8.40 7.88 2nnnD1 ALA 101 HA 0.02 0.07 0.41 -0.75 4.34 4.09 2nnnD1 ALA 101 HB3 0.02 0.09 0.05 -0.04 1.41 1.53 2nnnD1 GLY 102 H 0.01 0.08 -0.25 -0.55 8.43 7.72 2nnnD1 GLY 102 HA2 0.03 0.04 0.55 -0.51 4.01 4.12 2nnnD1 GLY 102 HA3 0.01 0.30 0.46 -0.51 4.01 4.26 2nnnD1 ARG 103 H 0.00 0.66 -0.07 -0.55 8.46 8.50 2nnnD1 ARG 103 HA -0.01 0.05 0.47 -0.75 4.34 4.09 2nnnD1 ARG 103 HB2 -0.01 0.01 0.05 -0.04 1.90 1.91 2nnnD1 ARG 103 HB3 0.00 0.10 0.14 -0.04 1.80 2.00 2nnnD1 ARG 103 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 2nnnD1 ARG 103 HG3 0.01 -0.02 -0.24 -0.04 1.67 1.37 2nnnD1 ARG 103 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 2nnnD1 ARG 103 HD3 -0.01 -0.03 0.09 -0.04 3.22 3.23 2nnnD1 ALA 104 H 0.02 0.43 -0.29 -0.55 8.40 8.01 2nnnD1 ALA 104 HA 0.03 0.02 0.53 -0.75 4.34 4.17 2nnnD1 ALA 104 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2nnnD1 GLU 105 H 0.05 0.53 -0.09 -0.55 8.60 8.55 2nnnD1 GLU 105 HA 0.10 0.04 0.48 -0.75 4.29 4.16 2nnnD1 GLU 105 HB2 0.09 0.13 0.20 -0.04 2.09 2.46 2nnnD1 GLU 105 HB3 0.18 -0.02 -0.06 -0.04 1.99 2.04 2nnnD1 GLU 105 HG2 0.10 -0.03 0.05 -0.04 2.34 2.41 2nnnD1 GLU 105 HG3 0.07 0.00 0.04 -0.04 2.34 2.40 2nnnD1 LEU 106 H 0.07 0.55 -0.22 -0.55 8.37 8.22 2nnnD1 LEU 106 HA 0.10 -0.00 0.38 -0.75 4.35 4.07 2nnnD1 LEU 106 HB2 -0.12 0.03 0.05 -0.04 1.64 1.56 2nnnD1 LEU 106 HB3 -0.02 0.11 0.18 -0.04 1.64 1.87 2nnnD1 LEU 106 HG -0.06 -0.01 -0.19 -0.04 1.64 1.35 2nnnD1 LEU 106 HD13 -0.48 -0.03 -0.08 -0.04 0.93 0.30 2nnnD1 LEU 106 HD23 -0.12 0.03 0.00 -0.04 0.89 0.77 2nnnD1 GLU 107 H 0.06 0.55 -0.11 -0.55 8.60 8.55 2nnnD1 GLU 107 HA 0.08 -0.01 0.39 -0.75 4.29 4.00 2nnnD1 GLU 107 HB2 0.04 0.08 0.20 -0.04 2.09 2.38 2nnnD1 GLU 107 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 2nnnD1 GLU 107 HG2 0.02 0.25 0.14 -0.04 2.34 2.71 2nnnD1 GLU 107 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 2nnnD1 ALA 108 H 0.09 0.66 -0.14 -0.55 8.40 8.47 2nnnD1 ALA 108 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 2nnnD1 ALA 108 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 2nnnD1 GLY 109 H 0.23 0.42 -0.44 -0.55 8.43 8.09 2nnnD1 GLY 109 HA2 -0.08 0.13 0.74 -0.51 4.01 4.30 2nnnD1 GLY 109 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 2nnnD1 LEU 110 H 0.21 0.42 -0.08 -0.55 8.37 8.37 2nnnD1 LEU 110 HA 0.42 0.02 0.29 -0.75 4.35 4.33 2nnnD1 LEU 110 HB2 0.12 0.07 0.17 -0.04 1.64 1.97 2nnnD1 LEU 110 HB3 0.14 -0.06 -0.00 -0.04 1.64 1.68 2nnnD1 LEU 110 HG 0.20 0.34 0.05 -0.04 1.64 2.19 2nnnD1 LEU 110 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 2nnnD1 LEU 110 HD23 0.22 -0.03 -0.01 -0.04 0.89 1.03 2nnnD1 ALA 111 H 0.04 0.22 -0.12 -0.55 8.40 8.00 2nnnD1 ALA 111 HA 0.02 0.03 0.43 -0.75 4.34 4.08 2nnnD1 ALA 111 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2nnnD1 ALA 112 H -0.08 0.19 -0.18 -0.55 8.40 7.78 2nnnD1 ALA 112 HA -0.12 0.02 0.47 -0.75 4.34 3.95 2nnnD1 ALA 112 HB3 -0.23 0.10 0.16 -0.04 1.41 1.40 2nnnD1 ALA 113 H -0.20 0.54 -0.12 -0.55 8.40 8.08 2nnnD1 ALA 113 HA -0.24 -0.01 0.44 -0.75 4.34 3.78 2nnnD1 ALA 113 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2nnnD1 ARG 114 H 0.05 0.66 0.01 -0.55 8.46 8.63 2nnnD1 ARG 114 HA 0.08 0.00 0.52 -0.75 4.34 4.19 2nnnD1 ARG 114 HB2 0.03 0.15 0.21 -0.04 1.90 2.25 2nnnD1 ARG 114 HB3 0.03 -0.05 -0.03 -0.04 1.80 1.72 2nnnD1 ARG 114 HG2 0.07 -0.04 0.05 -0.04 1.67 1.70 2nnnD1 ARG 114 HG3 0.09 0.07 0.06 -0.04 1.67 1.85 2nnnD1 ARG 114 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.19 2nnnD1 ARG 114 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 2nnnD1 GLU 115 H -0.03 0.55 -0.22 -0.55 8.60 8.35 2nnnD1 GLU 115 HA -0.01 -0.03 0.40 -0.75 4.29 3.90 2nnnD1 GLU 115 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 2nnnD1 GLU 115 HB3 -0.07 0.23 0.20 -0.04 1.99 2.31 2nnnD1 GLU 115 HG2 -0.05 0.00 0.00 -0.04 2.34 2.25 2nnnD1 GLU 115 HG3 -0.06 -0.00 -0.19 -0.04 2.34 2.05 2nnnD1 ILE 116 H -0.08 0.55 -0.09 -0.55 8.25 8.08 2nnnD1 ILE 116 HA -0.09 0.01 0.44 -0.75 4.18 3.79 2nnnD1 ILE 116 HB -0.09 0.12 0.17 -0.04 1.89 2.05 2nnnD1 ILE 116 HG12 -0.25 0.08 -0.10 -0.04 1.49 1.18 2nnnD1 ILE 116 HG13 -0.21 0.06 0.00 -0.04 1.21 1.02 2nnnD1 ILE 116 HG23 -0.18 -0.04 -0.19 -0.04 0.93 0.47 2nnnD1 ILE 116 HD13 -0.61 -0.06 -0.24 -0.04 0.88 -0.07 2nnnD1 ASN 117 H 0.08 0.57 -0.16 -0.55 8.53 8.48 2nnnD1 ASN 117 HA 0.23 -0.01 0.44 -0.75 4.76 4.66 2nnnD1 ASN 117 HB2 0.10 0.15 0.16 -0.04 2.88 3.25 2nnnD1 ASN 117 HB3 0.11 -0.06 0.02 -0.04 2.79 2.82 2nnnD1 ASN 117 HD21 0.23 -0.05 -0.05 -0.04 7.03 7.12 2nnnD1 ASN 117 HD22 0.15 -0.02 -0.03 -0.04 7.74 7.79 2nnnD1 ARG 118 H 0.04 0.46 -0.21 -0.55 8.46 8.20 2nnnD1 ARG 118 HA 0.03 0.02 0.54 -0.75 4.34 4.18 2nnnD1 ARG 118 HB2 0.01 0.12 0.18 -0.04 1.90 2.16 2nnnD1 ARG 118 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.67 2nnnD1 ARG 118 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 2nnnD1 ARG 118 HG3 0.03 0.12 -0.01 -0.04 1.67 1.77 2nnnD1 ARG 118 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2nnnD1 ARG 118 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.11 2nnnD1 GLN 119 H 0.00 0.65 -0.03 -0.55 8.47 8.55 2nnnD1 GLN 119 HA -0.00 -0.00 0.53 -0.75 4.36 4.14 2nnnD1 GLN 119 HB2 -0.03 0.16 0.22 -0.04 2.15 2.45 2nnnD1 GLN 119 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.90 2nnnD1 GLN 119 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.31 2nnnD1 GLN 119 HG3 -0.02 0.11 0.09 -0.04 2.39 2.53 2nnnD1 GLN 119 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.84 2nnnD1 GLN 119 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.56 2nnnD1 ALA 120 H 0.05 0.58 -0.11 -0.55 8.40 8.37 2nnnD1 ALA 120 HA 0.06 -0.00 0.39 -0.75 4.34 4.03 2nnnD1 ALA 120 HB3 0.20 0.02 0.09 -0.04 1.41 1.68 2nnnD1 LEU 121 H 0.05 0.35 -0.37 -0.55 8.37 7.85 2nnnD1 LEU 121 HA 0.03 0.05 0.51 -0.75 4.35 4.19 2nnnD1 LEU 121 HB2 0.04 0.16 0.13 -0.04 1.64 1.92 2nnnD1 LEU 121 HB3 0.02 -0.09 0.10 -0.04 1.64 1.63 2nnnD1 LEU 121 HG 0.05 -0.01 -0.06 -0.04 1.64 1.57 2nnnD1 LEU 121 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2nnnD1 LEU 121 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 2nnnD1 ALA 122 H 0.02 0.35 -0.52 -0.55 8.40 7.70 2nnnD1 ALA 122 HA 0.01 0.02 0.27 -0.75 4.34 3.89 2nnnD1 ALA 122 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2nnnD1 PRO 123 HA 0.00 0.04 0.58 -0.51 4.44 4.56 2nnnD1 PRO 123 HB2 0.00 -0.00 -0.06 -0.04 2.28 2.17 2nnnD1 PRO 123 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 2nnnD1 PRO 123 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 2nnnD1 PRO 123 HG3 0.00 -0.02 0.02 -0.04 2.03 2.00 2nnnD1 PRO 123 HD2 0.01 0.16 -0.23 -0.04 3.68 3.58 2nnnD1 PRO 123 HD3 0.01 0.20 -0.01 -0.04 3.65 3.81 2nnnD1 LEU 124 H 0.01 0.64 -0.35 -0.55 8.37 8.13 2nnnD1 LEU 124 HA 0.00 0.04 0.89 -0.75 4.35 4.53 2nnnD1 LEU 124 HB2 0.01 0.25 0.09 -0.04 1.64 1.95 2nnnD1 LEU 124 HB3 0.01 -0.09 -0.11 -0.04 1.64 1.40 2nnnD1 LEU 124 HG 0.00 -0.11 -0.11 -0.04 1.64 1.39 2nnnD1 LEU 124 HD13 0.00 -0.00 -0.19 -0.04 0.93 0.70 2nnnD1 LEU 124 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2nnnD1 SER 125 H 0.00 0.05 0.16 -0.55 8.46 8.13 2nnnD1 SER 125 HA 0.00 0.22 0.59 -0.75 4.49 4.55 2nnnD1 SER 125 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 2nnnD1 SER 125 HB3 0.00 0.14 0.14 -0.04 3.93 4.17 2nnnD1 LEU 126 H 0.01 0.19 0.17 -0.55 8.37 8.19 2nnnD1 LEU 126 HA 0.01 0.17 0.32 -0.75 4.35 4.09 2nnnD1 LEU 126 HB2 0.01 -0.06 0.12 -0.04 1.64 1.66 2nnnD1 LEU 126 HB3 0.01 0.05 0.05 -0.04 1.64 1.70 2nnnD1 LEU 126 HG 0.01 -0.01 0.14 -0.04 1.64 1.74 2nnnD1 LEU 126 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2nnnD1 LEU 126 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 2nnnD1 GLN 127 H 0.00 0.04 -0.24 -0.55 8.47 7.73 2nnnD1 GLN 127 HA 0.00 0.16 0.58 -0.75 4.36 4.35 2nnnD1 GLN 127 HB2 0.00 0.05 -0.02 -0.04 2.15 2.14 2nnnD1 GLN 127 HB3 0.00 0.06 0.05 -0.04 2.02 2.10 2nnnD1 GLN 127 HG2 0.00 -0.13 0.04 -0.04 2.40 2.28 2nnnD1 GLN 127 HG3 0.00 0.08 0.00 -0.04 2.39 2.43 2nnnD1 GLN 127 HE21 0.00 0.06 0.05 -0.04 6.97 7.05 2nnnD1 GLN 127 HE22 0.00 0.00 0.04 -0.04 7.69 7.70 2nnnD1 GLU 128 H 0.00 0.05 -0.09 -0.55 8.60 8.01 2nnnD1 GLU 128 HA 0.00 0.05 0.54 -0.75 4.29 4.13 2nnnD1 GLU 128 HB2 0.00 0.02 0.18 -0.04 2.09 2.26 2nnnD1 GLU 128 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 2nnnD1 GLU 128 HG2 0.00 0.04 0.08 -0.04 2.34 2.42 2nnnD1 GLU 128 HG3 0.00 -0.07 0.09 -0.04 2.34 2.32 2nnnD1 GLN 129 H 0.01 0.59 -0.30 -0.55 8.47 8.22 2nnnD1 GLN 129 HA 0.01 0.04 0.46 -0.75 4.36 4.12 2nnnD1 GLN 129 HB2 0.01 0.16 0.03 -0.04 2.15 2.30 2nnnD1 GLN 129 HB3 0.01 -0.02 -0.04 -0.04 2.02 1.93 2nnnD1 GLN 129 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 2nnnD1 GLN 129 HG3 0.01 0.04 -0.21 -0.04 2.39 2.18 2nnnD1 GLN 129 HE21 0.01 -0.12 -0.13 -0.04 6.97 6.70 2nnnD1 GLN 129 HE22 0.01 0.57 -0.10 -0.04 7.69 8.13 2nnnD1 GLU 130 H 0.01 0.23 -0.28 -0.55 8.60 8.01 2nnnD1 GLU 130 HA 0.01 0.05 0.53 -0.75 4.29 4.12 2nnnD1 GLU 130 HB2 0.00 0.09 0.24 -0.04 2.09 2.39 2nnnD1 GLU 130 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 2nnnD1 GLU 130 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2nnnD1 GLU 130 HG3 0.01 0.23 0.13 -0.04 2.34 2.66 2nnnD1 THR 131 H 0.00 0.54 -0.03 -0.55 8.28 8.25 2nnnD1 THR 131 HA 0.00 0.03 0.45 -0.75 4.39 4.12 2nnnD1 THR 131 HB 0.00 0.09 0.17 -0.04 4.32 4.54 2nnnD1 THR 131 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2nnnD1 LEU 132 H 0.00 0.65 -0.10 -0.55 8.37 8.38 2nnnD1 LEU 132 HA -0.00 -0.01 0.33 -0.75 4.35 3.92 2nnnD1 LEU 132 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 2nnnD1 LEU 132 HB3 0.00 0.08 0.17 -0.04 1.64 1.85 2nnnD1 LEU 132 HG -0.00 -0.01 -0.34 -0.04 1.64 1.25 2nnnD1 LEU 132 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2nnnD1 LEU 132 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2nnnD1 ARG 133 H 0.00 0.62 -0.11 -0.55 8.46 8.42 2nnnD1 ARG 133 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 2nnnD1 ARG 133 HB2 0.00 0.32 0.20 -0.04 1.90 2.39 2nnnD1 ARG 133 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 2nnnD1 ARG 133 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 2nnnD1 ARG 133 HG3 0.00 -0.01 0.03 -0.04 1.67 1.64 2nnnD1 ARG 133 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 2nnnD1 ARG 133 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2nnnD1 GLY 134 H 0.00 0.47 -0.21 -0.55 8.43 8.14 2nnnD1 GLY 134 HA2 -0.00 0.01 0.41 -0.51 4.01 3.92 2nnnD1 GLY 134 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 2nnnD1 LEU 135 H -0.00 0.51 -0.14 -0.55 8.37 8.19 2nnnD1 LEU 135 HA -0.00 0.02 0.50 -0.75 4.35 4.11 2nnnD1 LEU 135 HB2 -0.00 0.15 0.19 -0.04 1.64 1.93 2nnnD1 LEU 135 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 2nnnD1 LEU 135 HG -0.00 -0.05 0.02 -0.04 1.64 1.58 2nnnD1 LEU 135 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.93 2nnnD1 LEU 135 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 2nnnD1 LEU 136 H -0.01 0.76 0.01 -0.55 8.37 8.59 2nnnD1 LEU 136 HA -0.01 0.02 0.49 -0.75 4.35 4.09 2nnnD1 LEU 136 HB2 -0.01 0.18 0.11 -0.04 1.64 1.87 2nnnD1 LEU 136 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.47 2nnnD1 LEU 136 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 2nnnD1 LEU 136 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2nnnD1 LEU 136 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2nnnD1 ALA 137 H -0.01 0.44 -0.30 -0.55 8.40 7.99 2nnnD1 ALA 137 HA -0.01 0.02 0.41 -0.75 4.34 4.01 2nnnD1 ALA 137 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 2nnnD1 ARG 138 H -0.01 0.36 -0.54 -0.55 8.46 7.72 2nnnD1 ARG 138 HA -0.00 0.10 0.73 -0.75 4.34 4.42 2nnnD1 ARG 138 HB2 -0.00 0.05 0.05 -0.04 1.90 1.95 2nnnD1 ARG 138 HB3 -0.00 -0.08 0.15 -0.04 1.80 1.82 2nnnD1 ARG 138 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.57 2nnnD1 ARG 138 HG3 -0.00 0.11 0.18 -0.04 1.67 1.92 2nnnD1 ARG 138 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 2nnnD1 ARG 138 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2nnnD1 LEU 139 H -0.01 0.52 -0.41 -0.55 8.37 7.92 2nnnD1 LEU 139 HA -0.00 0.15 0.88 -0.75 4.35 4.62 2nnnD1 LEU 139 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 2nnnD1 LEU 139 HB3 -0.00 -0.08 0.19 -0.04 1.64 1.70 2nnnD1 LEU 139 HG -0.00 0.19 -0.08 -0.04 1.64 1.70 2nnnD1 LEU 139 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 2nnnD1 LEU 139 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2nnnD1 ILE 140 H -0.01 0.21 -0.32 -0.55 8.25 7.59 2nnnD1 ILE 140 HA -0.01 0.19 0.70 -0.75 4.18 4.31 2nnnD1 ILE 140 HB -0.02 -0.02 0.04 -0.04 1.89 1.85 2nnnD1 ILE 140 HG12 -0.01 0.16 0.07 -0.04 1.49 1.67 2nnnD1 ILE 140 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.17 2nnnD1 ILE 140 HG23 -0.02 0.07 -0.10 -0.04 0.93 0.83 2nnnD1 ILE 140 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.83