============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 5 0.840 13.373 13.375 22.525 -99.200 -91.000 PHE 9 1.000 8.035 13.486 18.933 -99.200 -91.000 PHE 20 1.000 8.247 0.370 20.645 -99.200 -91.000 PHE 23 1.000 13.228 1.918 31.440 -99.200 -91.000 PHE 55 1.000 16.707 3.598 41.738 -99.200 -91.000 PHE 83 1.000 26.022 10.078 33.031 -99.200 -91.000 TYR 103 0.840 12.260 6.374 40.135 -99.200 -91.000 TYR 108 0.840 18.236 15.960 44.869 -99.200 -91.000 PHE 115 1.000 22.249 12.365 35.843 -99.200 -91.000 TYR 116 0.840 19.921 17.613 34.456 -99.200 -91.000 PHE 140 1.000 16.059 17.657 40.201 -99.200 -91.000 PHE 147 1.000 25.828 21.441 32.372 -99.200 -91.000 PHE 153 1.000 8.931 18.953 34.079 -99.200 -91.000 TYR 174 0.840 9.434 11.846 25.828 -99.200 -91.000 TYR 176 0.840 6.035 8.188 30.898 -99.200 -91.000 HIS 187 0.900 -10.136 10.722 22.106 -99.200 -91.000 PHE 196 1.000 -3.093 24.442 30.389 -99.200 -91.000 PHE 205 1.000 1.493 2.529 34.728 -99.200 -91.000 HIS 237 0.900 13.780 -15.586 25.389 -99.200 -91.000 PHE 251 1.000 7.365 -5.878 22.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3navA1 ALA 0 HA 0.02 -0.08 0.16 -0.75 4.34 3.69 3navA1 ALA 0 HB3 0.01 -0.03 0.04 -0.04 1.41 1.40 3navA1 MET 1 H 0.02 0.04 0.09 -0.55 8.47 8.07 3navA1 MET 1 HA 0.04 -0.00 0.26 -0.75 4.52 4.06 3navA1 MET 1 HB2 0.02 -0.01 0.13 -0.04 2.15 2.24 3navA1 MET 1 HB3 0.03 0.06 -0.02 -0.04 2.03 2.05 3navA1 MET 1 HG2 0.05 -0.01 0.01 -0.04 2.63 2.64 3navA1 MET 1 HG3 0.03 -0.01 0.03 -0.04 2.56 2.57 3navA1 MET 1 HE3 0.06 0.02 -0.08 -0.04 2.10 2.06 3navA1 ASN 2 H 0.06 0.05 0.23 -0.55 8.53 8.32 3navA1 ASN 2 HA 0.03 0.28 0.75 -0.75 4.76 5.07 3navA1 ASN 2 HB2 0.09 0.07 0.24 -0.04 2.88 3.24 3navA1 ASN 2 HB3 0.07 0.15 0.19 -0.04 2.79 3.16 3navA1 ASN 2 HD21 0.14 -0.08 0.09 -0.04 7.03 7.14 3navA1 ASN 2 HD22 0.10 0.16 0.09 -0.04 7.74 8.05 3navA1 ARG 3 H -0.01 0.23 0.20 -0.55 8.46 8.32 3navA1 ARG 3 HA -0.08 0.15 0.23 -0.75 4.34 3.88 3navA1 ARG 3 HB2 -0.23 -0.08 0.18 -0.04 1.90 1.72 3navA1 ARG 3 HB3 -0.27 0.10 0.07 -0.04 1.80 1.66 3navA1 ARG 3 HG2 -0.08 0.02 0.04 -0.04 1.67 1.62 3navA1 ARG 3 HG3 -0.06 -0.01 0.08 -0.04 1.67 1.64 3navA1 ARG 3 HD2 -0.11 -0.10 -0.04 -0.04 3.22 2.94 3navA1 ARG 3 HD3 -0.13 0.15 -0.32 -0.04 3.22 2.88 3navA1 TYR 4 H 0.09 0.04 -0.18 -0.55 8.29 7.68 3navA1 TYR 4 HA -0.31 0.16 0.44 -0.75 4.56 4.09 3navA1 TYR 4 HB2 0.08 -0.07 0.09 -0.04 3.06 3.11 3navA1 TYR 4 HB3 0.04 0.17 -0.03 -0.04 2.98 3.12 3navA1 TYR 4 HD2 -0.03 0.02 -0.08 -0.04 7.15 7.02 3navA1 TYR 4 HE2 0.11 0.01 -0.23 -0.04 6.85 6.71 3navA1 GLN 5 H 0.13 0.04 -0.21 -0.55 8.47 7.89 3navA1 GLN 5 HA 0.22 0.09 0.34 -0.75 4.36 4.26 3navA1 GLN 5 HB2 0.08 0.04 0.15 -0.04 2.15 2.37 3navA1 GLN 5 HB3 0.10 0.03 0.04 -0.04 2.02 2.15 3navA1 GLN 5 HG2 0.14 0.08 0.07 -0.04 2.40 2.65 3navA1 GLN 5 HG3 0.15 -0.10 0.11 -0.04 2.39 2.50 3navA1 GLN 5 HE21 0.06 0.06 0.02 -0.04 6.97 7.08 3navA1 GLN 5 HE22 0.08 0.04 0.03 -0.04 7.69 7.80 3navA1 ALA 6 H 0.01 0.46 -0.21 -0.55 8.40 8.11 3navA1 ALA 6 HA 0.02 -0.00 0.41 -0.75 4.34 4.01 3navA1 ALA 6 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3navA1 LEU 7 H -0.13 0.52 -0.14 -0.55 8.37 8.06 3navA1 LEU 7 HA -0.09 0.01 0.37 -0.75 4.35 3.89 3navA1 LEU 7 HB2 -0.24 0.13 0.20 -0.04 1.64 1.68 3navA1 LEU 7 HB3 -0.53 0.04 0.22 -0.04 1.64 1.33 3navA1 LEU 7 HG -0.17 -0.05 -0.25 -0.04 1.64 1.13 3navA1 LEU 7 HD13 -0.08 0.00 0.06 -0.04 0.93 0.88 3navA1 LEU 7 HD23 -0.27 -0.02 -0.11 -0.04 0.89 0.46 3navA1 PHE 8 H -0.19 0.67 -0.09 -0.55 8.34 8.18 3navA1 PHE 8 HA 0.04 0.02 0.27 -0.75 4.62 4.20 3navA1 PHE 8 HB2 0.07 0.07 0.14 -0.04 3.15 3.38 3navA1 PHE 8 HB3 0.05 -0.04 0.08 -0.04 3.06 3.11 3navA1 PHE 8 HD2 0.08 0.00 -0.05 -0.04 7.28 7.27 3navA1 PHE 8 HE2 0.09 0.11 -0.10 -0.04 7.38 7.45 3navA1 PHE 8 HZ 0.06 -0.09 -0.20 -0.04 7.32 7.05 3navA1 GLN 9 H 0.12 0.46 -0.21 -0.55 8.47 8.29 3navA1 GLN 9 HA 0.09 0.02 0.45 -0.75 4.36 4.16 3navA1 GLN 9 HB2 0.08 0.00 0.13 -0.04 2.15 2.32 3navA1 GLN 9 HB3 0.06 0.09 0.19 -0.04 2.02 2.31 3navA1 GLN 9 HG2 0.04 -0.01 -0.10 -0.04 2.40 2.29 3navA1 GLN 9 HG3 0.05 -0.04 0.06 -0.04 2.39 2.42 3navA1 GLN 9 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.89 3navA1 GLN 9 HE22 0.03 0.08 -0.01 -0.04 7.69 7.75 3navA1 ARG 10 H 0.04 0.60 -0.09 -0.55 8.46 8.46 3navA1 ARG 10 HA 0.02 -0.03 0.37 -0.75 4.34 3.95 3navA1 ARG 10 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 3navA1 ARG 10 HB3 0.00 0.14 0.17 -0.04 1.80 2.08 3navA1 ARG 10 HG2 0.01 0.03 -0.17 -0.04 1.67 1.49 3navA1 ARG 10 HG3 0.01 -0.07 0.03 -0.04 1.67 1.60 3navA1 ARG 10 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 3navA1 ARG 10 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3navA1 LEU 11 H 0.06 0.66 -0.02 -0.55 8.37 8.52 3navA1 LEU 11 HA 0.04 0.00 0.46 -0.75 4.35 4.10 3navA1 LEU 11 HB2 0.14 0.02 0.11 -0.04 1.64 1.86 3navA1 LEU 11 HB3 0.08 0.20 -0.12 -0.04 1.64 1.77 3navA1 LEU 11 HG 0.03 0.09 0.03 -0.04 1.64 1.74 3navA1 LEU 11 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.74 3navA1 LEU 11 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 3navA1 SER 12 H 0.09 0.58 0.01 -0.55 8.46 8.59 3navA1 SER 12 HA 0.04 0.06 0.56 -0.75 4.49 4.40 3navA1 SER 12 HB2 0.05 0.01 0.17 -0.04 3.95 4.15 3navA1 SER 12 HB3 0.06 0.10 0.20 -0.04 3.93 4.25 3navA1 ALA 13 H 0.04 0.54 -0.17 -0.55 8.40 8.27 3navA1 ALA 13 HA 0.02 -0.02 0.49 -0.75 4.34 4.08 3navA1 ALA 13 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 3navA1 ALA 14 H 0.03 0.37 -0.45 -0.55 8.40 7.81 3navA1 ALA 14 HA 0.01 0.04 0.75 -0.75 4.34 4.39 3navA1 ALA 14 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 3navA1 GLN 15 H 0.02 0.43 -0.38 -0.55 8.47 8.00 3navA1 GLN 15 HA 0.02 0.03 0.37 -0.75 4.36 4.03 3navA1 GLN 15 HB2 0.01 0.05 -0.09 -0.04 2.15 2.07 3navA1 GLN 15 HB3 0.01 0.00 0.26 -0.04 2.02 2.25 3navA1 GLN 15 HG2 0.01 0.06 0.08 -0.04 2.40 2.52 3navA1 GLN 15 HG3 0.01 0.00 -0.08 -0.04 2.39 2.28 3navA1 GLN 15 HE21 0.01 -0.09 0.02 -0.04 6.97 6.86 3navA1 GLN 15 HE22 0.01 0.03 0.03 -0.04 7.69 7.71 3navA1 GLN 16 H 0.03 0.52 -0.04 -0.55 8.47 8.43 3navA1 GLN 16 HA 0.02 0.27 0.88 -0.75 4.36 4.77 3navA1 GLN 16 HB2 0.04 -0.10 -0.07 -0.04 2.15 1.97 3navA1 GLN 16 HB3 0.03 0.10 -0.00 -0.04 2.02 2.11 3navA1 GLN 16 HG2 0.01 -0.06 -0.10 -0.04 2.40 2.21 3navA1 GLN 16 HG3 0.02 0.10 -0.52 -0.04 2.39 1.95 3navA1 GLN 16 HE21 0.01 -0.08 -0.02 -0.04 6.97 6.84 3navA1 GLN 16 HE22 0.01 0.07 -0.02 -0.04 7.69 7.71 3navA1 GLY 17 H 0.02 0.42 0.22 -0.55 8.43 8.55 3navA1 GLY 17 HA2 0.06 0.23 0.92 -0.51 4.01 4.71 3navA1 GLY 17 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 3navA1 ALA 18 H 0.09 0.48 0.47 -0.55 8.40 8.90 3navA1 ALA 18 HA 0.09 0.16 0.68 -0.75 4.34 4.52 3navA1 ALA 18 HB3 0.18 -0.02 -0.06 -0.04 1.41 1.46 3navA1 PHE 19 H 0.14 0.24 0.24 -0.55 8.34 8.40 3navA1 PHE 19 HA -0.03 0.22 0.98 -0.75 4.62 5.04 3navA1 PHE 19 HB2 -0.05 0.09 -0.10 -0.04 3.15 3.05 3navA1 PHE 19 HB3 -0.04 0.07 0.11 -0.04 3.06 3.16 3navA1 PHE 19 HD2 -0.06 0.07 -0.12 -0.04 7.28 7.14 3navA1 PHE 19 HE2 -0.05 -0.05 -0.16 -0.04 7.38 7.07 3navA1 PHE 19 HZ -0.04 -0.09 -0.14 -0.04 7.32 7.02 3navA1 VAL 20 H -0.49 0.52 0.21 -0.55 8.24 7.93 3navA1 VAL 20 HA -0.34 0.34 0.94 -0.75 4.13 4.32 3navA1 VAL 20 HB -0.19 -0.08 -0.01 -0.04 2.12 1.79 3navA1 VAL 20 HG13 -0.05 0.00 -0.46 -0.04 0.97 0.42 3navA1 VAL 20 HG23 -0.09 -0.00 -0.37 -0.04 0.95 0.44 3navA1 PRO 21 HA -0.16 0.05 0.94 -0.51 4.44 4.76 3navA1 PRO 21 HB2 0.04 0.02 -0.02 -0.04 2.28 2.27 3navA1 PRO 21 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 3navA1 PRO 21 HG2 -0.07 -0.00 0.08 -0.04 2.03 2.00 3navA1 PRO 21 HG3 -0.02 0.07 0.03 -0.04 2.03 2.07 3navA1 PRO 21 HD2 -0.21 0.50 0.39 -0.04 3.68 4.31 3navA1 PRO 21 HD3 -0.57 0.14 0.01 -0.04 3.65 3.19 3navA1 PHE 22 H 0.18 0.44 0.39 -0.55 8.34 8.80 3navA1 PHE 22 HA 0.01 0.52 1.08 -0.75 4.62 5.47 3navA1 PHE 22 HB2 0.05 -0.01 -0.13 -0.04 3.15 3.02 3navA1 PHE 22 HB3 0.04 -0.04 0.17 -0.04 3.06 3.19 3navA1 PHE 22 HD2 0.05 -0.02 -0.33 -0.04 7.28 6.94 3navA1 PHE 22 HE2 0.04 -0.05 -0.26 -0.04 7.38 7.07 3navA1 PHE 22 HZ 0.04 -0.06 -0.15 -0.04 7.32 7.11 3navA1 VAL 23 H -0.64 0.56 0.35 -0.55 8.24 7.97 3navA1 VAL 23 HA -0.27 0.02 0.51 -0.75 4.13 3.64 3navA1 VAL 23 HB -0.14 0.04 0.08 -0.04 2.12 2.06 3navA1 VAL 23 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 3navA1 VAL 23 HG23 -0.17 0.01 -0.14 -0.04 0.95 0.61 3navA1 THR 24 H -0.18 0.12 0.10 -0.55 8.28 7.78 3navA1 THR 24 HA -0.21 0.08 0.80 -0.75 4.39 4.31 3navA1 THR 24 HB -0.04 -0.04 0.01 -0.04 4.32 4.21 3navA1 THR 24 HG23 -0.03 0.03 -0.40 -0.04 1.22 0.78 3navA1 ILE 25 H -0.10 0.81 0.29 -0.55 8.25 8.70 3navA1 ILE 25 HA -0.09 0.06 0.36 -0.75 4.18 3.76 3navA1 ILE 25 HB -0.07 -0.02 0.12 -0.04 1.89 1.88 3navA1 ILE 25 HG12 -0.09 0.04 -0.08 -0.04 1.49 1.31 3navA1 ILE 25 HG13 -0.12 -0.02 -0.00 -0.04 1.21 1.03 3navA1 ILE 25 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.74 3navA1 ILE 25 HD13 -0.10 0.01 -0.17 -0.04 0.88 0.58 3navA1 GLY 26 H -0.05 0.16 0.09 -0.55 8.43 8.08 3navA1 GLY 26 HA2 -0.03 -0.05 0.05 -0.51 4.01 3.47 3navA1 GLY 26 HA3 -0.03 0.16 0.54 -0.51 4.01 4.17 3navA1 ASP 27 H -0.05 0.37 -0.28 -0.55 8.40 7.90 3navA1 ASP 27 HA -0.02 0.16 0.57 -0.75 4.63 4.58 3navA1 ASP 27 HB2 -0.03 0.02 -0.08 -0.04 2.71 2.57 3navA1 ASP 27 HB3 -0.04 0.12 0.10 -0.04 2.70 2.84 3navA1 PRO 28 HA -0.02 0.01 0.29 -0.51 4.44 4.21 3navA1 PRO 28 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 3navA1 PRO 28 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 3navA1 PRO 28 HG2 -0.00 -0.03 0.02 -0.04 2.03 1.98 3navA1 PRO 28 HG3 -0.00 0.09 0.02 -0.04 2.03 2.11 3navA1 PRO 28 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 3navA1 PRO 28 HD3 -0.01 0.14 0.01 -0.04 3.65 3.75 3navA1 ASN 29 H -0.01 0.18 -0.14 -0.55 8.53 8.00 3navA1 ASN 29 HA -0.01 0.35 0.37 -0.75 4.76 4.71 3navA1 ASN 29 HB2 -0.01 0.02 0.18 -0.04 2.88 3.02 3navA1 ASN 29 HB3 -0.01 0.22 0.14 -0.04 2.79 3.10 3navA1 ASN 29 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.92 3navA1 ASN 29 HD22 -0.01 0.15 -0.18 -0.04 7.74 7.66 3navA1 PRO 30 HA -0.02 0.01 0.38 -0.51 4.44 4.31 3navA1 PRO 30 HB2 -0.01 -0.00 0.14 -0.04 2.28 2.36 3navA1 PRO 30 HB3 -0.01 0.06 0.07 -0.04 2.02 2.11 3navA1 PRO 30 HG2 -0.01 0.12 0.10 -0.04 2.03 2.21 3navA1 PRO 30 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 3navA1 PRO 30 HD2 -0.01 0.17 0.25 -0.04 3.68 4.06 3navA1 PRO 30 HD3 -0.01 0.28 0.14 -0.04 3.65 4.02 3navA1 GLU 31 H -0.01 0.18 -0.10 -0.55 8.60 8.13 3navA1 GLU 31 HA -0.01 0.13 0.28 -0.75 4.29 3.94 3navA1 GLU 31 HB2 -0.01 0.00 0.03 -0.04 2.09 2.08 3navA1 GLU 31 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 3navA1 GLU 31 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 3navA1 GLU 31 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.31 3navA1 GLN 32 H -0.01 0.09 -0.26 -0.55 8.47 7.74 3navA1 GLN 32 HA -0.01 0.10 0.53 -0.75 4.36 4.23 3navA1 GLN 32 HB2 -0.01 0.00 0.05 -0.04 2.15 2.16 3navA1 GLN 32 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.98 3navA1 GLN 32 HG2 -0.00 0.04 0.02 -0.04 2.40 2.42 3navA1 GLN 32 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.29 3navA1 GLN 32 HE21 -0.00 0.11 0.05 -0.04 6.97 7.08 3navA1 GLN 32 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 3navA1 SER 33 H -0.02 0.55 -0.24 -0.55 8.46 8.21 3navA1 SER 33 HA -0.03 0.13 0.44 -0.75 4.49 4.28 3navA1 SER 33 HB2 -0.03 0.01 -0.18 -0.04 3.95 3.71 3navA1 SER 33 HB3 -0.03 0.10 0.10 -0.04 3.93 4.07 3navA1 LEU 34 H -0.02 0.53 -0.20 -0.55 8.37 8.14 3navA1 LEU 34 HA -0.02 0.03 0.36 -0.75 4.35 3.97 3navA1 LEU 34 HB2 -0.01 0.00 0.11 -0.04 1.64 1.70 3navA1 LEU 34 HB3 -0.01 0.13 0.14 -0.04 1.64 1.86 3navA1 LEU 34 HG -0.01 0.00 -0.12 -0.04 1.64 1.47 3navA1 LEU 34 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 3navA1 LEU 34 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 3navA1 ALA 35 H -0.01 0.35 -0.19 -0.55 8.40 8.00 3navA1 ALA 35 HA -0.01 0.05 0.36 -0.75 4.34 3.99 3navA1 ALA 35 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 3navA1 ILE 36 H -0.01 0.66 -0.11 -0.55 8.25 8.25 3navA1 ILE 36 HA 0.00 -0.02 0.39 -0.75 4.18 3.80 3navA1 ILE 36 HB -0.02 0.12 0.21 -0.04 1.89 2.16 3navA1 ILE 36 HG12 0.00 -0.08 -0.01 -0.04 1.49 1.37 3navA1 ILE 36 HG13 -0.01 0.13 0.08 -0.04 1.21 1.38 3navA1 ILE 36 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3navA1 ILE 36 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.79 3navA1 MET 37 H -0.02 0.61 -0.15 -0.55 8.47 8.36 3navA1 MET 37 HA -0.02 -0.01 0.23 -0.75 4.52 3.96 3navA1 MET 37 HB2 -0.03 0.09 0.15 -0.04 2.15 2.32 3navA1 MET 37 HB3 -0.03 0.02 -0.00 -0.04 2.03 1.98 3navA1 MET 37 HG2 -0.06 -0.04 -0.05 -0.04 2.63 2.44 3navA1 MET 37 HG3 -0.05 0.06 0.01 -0.04 2.56 2.54 3navA1 MET 37 HE3 -0.04 -0.00 -0.20 -0.04 2.10 1.82 3navA1 GLN 38 H -0.01 0.51 -0.14 -0.55 8.47 8.28 3navA1 GLN 38 HA -0.01 0.06 0.35 -0.75 4.36 4.01 3navA1 GLN 38 HB2 -0.01 0.07 0.11 -0.04 2.15 2.28 3navA1 GLN 38 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 3navA1 GLN 38 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 3navA1 GLN 38 HG3 -0.00 -0.04 -0.08 -0.04 2.39 2.22 3navA1 GLN 38 HE21 -0.01 0.08 -0.02 -0.04 6.97 6.98 3navA1 GLN 38 HE22 -0.01 -0.07 0.04 -0.04 7.69 7.61 3navA1 THR 39 H -0.00 0.52 -0.28 -0.55 8.28 7.98 3navA1 THR 39 HA 0.01 0.00 0.42 -0.75 4.39 4.07 3navA1 THR 39 HB 0.01 0.13 0.17 -0.04 4.32 4.58 3navA1 THR 39 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 3navA1 LEU 40 H 0.01 0.52 -0.17 -0.55 8.37 8.18 3navA1 LEU 40 HA 0.05 0.01 0.37 -0.75 4.35 4.03 3navA1 LEU 40 HB2 0.00 0.17 0.12 -0.04 1.64 1.89 3navA1 LEU 40 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.58 3navA1 LEU 40 HG 0.03 0.15 -0.01 -0.04 1.64 1.77 3navA1 LEU 40 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 3navA1 LEU 40 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 3navA1 ILE 41 H 0.00 0.42 -0.16 -0.55 8.25 7.96 3navA1 ILE 41 HA -0.00 0.14 0.44 -0.75 4.18 4.00 3navA1 ILE 41 HB -0.01 0.05 0.16 -0.04 1.89 2.05 3navA1 ILE 41 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.41 3navA1 ILE 41 HG13 -0.02 0.06 0.02 -0.04 1.21 1.23 3navA1 ILE 41 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.74 3navA1 ILE 41 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.72 3navA1 ASP 42 H 0.00 0.51 -0.15 -0.55 8.40 8.22 3navA1 ASP 42 HA 0.00 0.04 0.30 -0.75 4.63 4.21 3navA1 ASP 42 HB2 0.01 0.04 0.16 -0.04 2.71 2.87 3navA1 ASP 42 HB3 0.00 -0.08 -0.01 -0.04 2.70 2.57 3navA1 ALA 43 H 0.02 0.44 -0.32 -0.55 8.40 7.99 3navA1 ALA 43 HA 0.01 0.06 0.61 -0.75 4.34 4.26 3navA1 ALA 43 HB3 0.03 -0.02 0.16 -0.04 1.41 1.54 3navA1 GLY 44 H 0.02 0.40 -0.51 -0.55 8.43 7.80 3navA1 GLY 44 HA2 0.02 0.03 0.19 -0.51 4.01 3.74 3navA1 GLY 44 HA3 0.03 0.09 0.76 -0.51 4.01 4.38 3navA1 ALA 45 H 0.05 0.50 0.11 -0.55 8.40 8.52 3navA1 ALA 45 HA 0.12 0.00 0.66 -0.75 4.34 4.36 3navA1 ALA 45 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 3navA1 ASP 46 H 0.02 0.37 0.40 -0.55 8.40 8.64 3navA1 ASP 46 HA -0.02 0.10 0.52 -0.75 4.63 4.49 3navA1 ASP 46 HB2 0.01 -0.06 0.20 -0.04 2.71 2.81 3navA1 ASP 46 HB3 -0.02 -0.03 0.08 -0.04 2.70 2.69 3navA1 ALA 47 H -0.07 0.26 0.12 -0.55 8.40 8.17 3navA1 ALA 47 HA -0.06 0.25 0.49 -0.75 4.34 4.27 3navA1 ALA 47 HB3 -0.00 -0.02 -0.12 -0.04 1.41 1.22 3navA1 LEU 48 H -0.01 0.57 0.25 -0.55 8.37 8.63 3navA1 LEU 48 HA -0.04 0.22 0.94 -0.75 4.35 4.72 3navA1 LEU 48 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.68 3navA1 LEU 48 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.46 3navA1 LEU 48 HG -0.03 0.06 -0.20 -0.04 1.64 1.44 3navA1 LEU 48 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 3navA1 LEU 48 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 3navA1 GLU 49 H 0.02 0.66 0.23 -0.55 8.60 8.96 3navA1 GLU 49 HA 0.15 0.25 0.86 -0.75 4.29 4.79 3navA1 GLU 49 HB2 0.17 0.03 -0.20 -0.04 2.09 2.04 3navA1 GLU 49 HB3 0.30 -0.07 -0.09 -0.04 1.99 2.10 3navA1 GLU 49 HG2 0.34 -0.06 -0.23 -0.04 2.34 2.35 3navA1 GLU 49 HG3 0.43 -0.06 -0.29 -0.04 2.34 2.38 3navA1 LEU 50 H 0.10 0.50 0.29 -0.55 8.37 8.70 3navA1 LEU 50 HA -0.36 0.31 1.04 -0.75 4.35 4.58 3navA1 LEU 50 HB2 -0.03 0.03 0.00 -0.04 1.64 1.60 3navA1 LEU 50 HB3 -0.11 -0.03 -0.06 -0.04 1.64 1.40 3navA1 LEU 50 HG -0.04 -0.03 -0.41 -0.04 1.64 1.12 3navA1 LEU 50 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 3navA1 LEU 50 HD23 -0.13 0.02 -0.17 -0.04 0.89 0.57 3navA1 GLY 51 H -0.30 0.43 0.45 -0.55 8.43 8.46 3navA1 GLY 51 HA2 0.21 0.31 0.92 -0.51 4.01 4.94 3navA1 GLY 51 HA3 0.32 -0.04 0.30 -0.51 4.01 4.08 3navA1 MET 52 H 0.15 0.18 0.21 -0.55 8.47 8.46 3navA1 MET 52 HA 0.01 0.23 0.95 -0.75 4.52 4.95 3navA1 MET 52 HB2 0.11 -0.10 0.07 -0.04 2.15 2.20 3navA1 MET 52 HB3 0.06 0.10 -0.01 -0.04 2.03 2.13 3navA1 MET 52 HG2 -0.09 0.05 -0.08 -0.04 2.63 2.47 3navA1 MET 52 HG3 -0.01 -0.01 -0.12 -0.04 2.56 2.38 3navA1 MET 52 HE3 -0.88 0.02 -0.12 -0.04 2.10 1.08 3navA1 PRO 53 HA -0.11 -0.00 0.44 -0.51 4.44 4.25 3navA1 PRO 53 HB2 -0.03 0.08 -0.14 -0.04 2.28 2.14 3navA1 PRO 53 HB3 -0.05 -0.00 0.01 -0.04 2.02 1.94 3navA1 PRO 53 HG2 0.02 0.05 -0.09 -0.04 2.03 1.96 3navA1 PRO 53 HG3 -0.01 0.12 -0.07 -0.04 2.03 2.02 3navA1 PRO 53 HD2 0.00 0.03 0.13 -0.04 3.68 3.81 3navA1 PRO 53 HD3 -0.01 0.30 0.13 -0.04 3.65 4.03 3navA1 PHE 54 H -0.46 0.27 0.20 -0.55 8.34 7.79 3navA1 PHE 54 HA -0.01 0.12 0.39 -0.75 4.62 4.38 3navA1 PHE 54 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 3navA1 PHE 54 HB3 0.00 0.14 -0.07 -0.04 3.06 3.08 3navA1 PHE 54 HD2 -0.03 0.21 -0.34 -0.04 7.28 7.08 3navA1 PHE 54 HE2 -0.12 -0.00 -0.07 -0.04 7.38 7.15 3navA1 PHE 54 HZ -0.94 -0.02 -0.06 -0.04 7.32 6.27 3navA1 SER 55 H 0.17 0.18 0.13 -0.55 8.46 8.39 3navA1 SER 55 HA -0.04 0.10 0.67 -0.75 4.49 4.47 3navA1 SER 55 HB2 0.02 0.00 0.04 -0.04 3.95 3.97 3navA1 SER 55 HB3 0.03 0.06 0.04 -0.04 3.93 4.01 3navA1 ASP 56 H -0.04 0.15 0.03 -0.55 8.40 8.00 3navA1 ASP 56 HA 0.06 0.15 0.54 -0.75 4.63 4.63 3navA1 ASP 56 HB2 0.15 0.09 -0.29 -0.04 2.71 2.62 3navA1 ASP 56 HB3 -0.06 -0.01 0.04 -0.04 2.70 2.63 3navA1 PRO 57 HA -0.01 0.06 0.23 -0.51 4.44 4.21 3navA1 PRO 57 HB2 0.00 0.07 0.03 -0.04 2.28 2.33 3navA1 PRO 57 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 3navA1 PRO 57 HG2 0.01 0.10 0.04 -0.04 2.03 2.14 3navA1 PRO 57 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 3navA1 PRO 57 HD2 0.02 0.12 0.07 -0.04 3.68 3.85 3navA1 PRO 57 HD3 0.02 0.13 -0.13 -0.04 3.65 3.64 3navA1 LEU 58 H 0.01 0.10 -0.18 -0.55 8.37 7.75 3navA1 LEU 58 HA 0.00 0.10 0.45 -0.75 4.35 4.15 3navA1 LEU 58 HB2 0.01 -0.03 -0.00 -0.04 1.64 1.58 3navA1 LEU 58 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 3navA1 LEU 58 HG 0.01 -0.07 0.04 -0.04 1.64 1.58 3navA1 LEU 58 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3navA1 LEU 58 HD23 0.00 0.01 0.01 -0.04 0.89 0.88 3navA1 ALA 59 H -0.01 0.45 -0.30 -0.55 8.40 8.00 3navA1 ALA 59 HA -0.00 0.21 0.75 -0.75 4.34 4.54 3navA1 ALA 59 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 3navA1 ASP 60 H -0.02 0.42 -0.25 -0.55 8.40 8.00 3navA1 ASP 60 HA -0.04 -0.10 0.43 -0.75 4.63 4.17 3navA1 ASP 60 HB2 -0.02 0.11 0.09 -0.04 2.71 2.86 3navA1 ASP 60 HB3 -0.02 -0.03 -0.02 -0.04 2.70 2.59 3navA1 GLY 61 H -0.03 0.03 0.06 -0.55 8.43 7.95 3navA1 GLY 61 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 3navA1 GLY 61 HA3 -0.01 0.22 0.77 -0.51 4.01 4.48 3navA1 PRO 62 HA -0.02 0.16 0.46 -0.51 4.44 4.54 3navA1 PRO 62 HB2 -0.03 -0.19 0.05 -0.04 2.28 2.07 3navA1 PRO 62 HB3 -0.02 0.05 0.14 -0.04 2.02 2.14 3navA1 PRO 62 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 3navA1 PRO 62 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 3navA1 PRO 62 HD2 -0.03 0.16 0.10 -0.04 3.68 3.86 3navA1 PRO 62 HD3 -0.01 0.32 -0.22 -0.04 3.65 3.70 3navA1 THR 63 H -0.03 0.17 0.17 -0.55 8.28 8.04 3navA1 THR 63 HA -0.02 0.16 0.39 -0.75 4.39 4.17 3navA1 THR 63 HB -0.02 -0.11 0.15 -0.04 4.32 4.30 3navA1 THR 63 HG23 -0.00 0.05 -0.15 -0.04 1.22 1.08 3navA1 ILE 64 H -0.02 0.11 -0.11 -0.55 8.25 7.68 3navA1 ILE 64 HA 0.05 0.11 0.37 -0.75 4.18 3.97 3navA1 ILE 64 HB -0.03 0.01 0.04 -0.04 1.89 1.86 3navA1 ILE 64 HG12 0.22 0.08 -0.10 -0.04 1.49 1.64 3navA1 ILE 64 HG13 0.01 -0.11 -0.03 -0.04 1.21 1.04 3navA1 ILE 64 HG23 0.06 0.02 -0.19 -0.04 0.93 0.79 3navA1 ILE 64 HD13 -0.27 0.01 -0.06 -0.04 0.88 0.52 3navA1 GLN 65 H -0.05 0.13 -0.24 -0.55 8.47 7.76 3navA1 GLN 65 HA -0.15 0.00 0.38 -0.75 4.36 3.84 3navA1 GLN 65 HB2 -0.06 0.14 0.04 -0.04 2.15 2.24 3navA1 GLN 65 HB3 -0.08 0.00 -0.05 -0.04 2.02 1.85 3navA1 GLN 65 HG2 -0.06 0.41 0.02 -0.04 2.40 2.73 3navA1 GLN 65 HG3 -0.13 0.00 -0.04 -0.04 2.39 2.17 3navA1 GLN 65 HE21 -0.09 -0.02 -0.07 -0.04 6.97 6.75 3navA1 GLN 65 HE22 -0.20 0.04 -0.08 -0.04 7.69 7.40 3navA1 GLY 66 H -0.04 0.41 -0.40 -0.55 8.43 7.85 3navA1 GLY 66 HA2 -0.04 0.03 0.44 -0.51 4.01 3.93 3navA1 GLY 66 HA3 -0.03 0.13 0.26 -0.51 4.01 3.86 3navA1 ALA 67 H -0.02 0.42 -0.07 -0.55 8.40 8.18 3navA1 ALA 67 HA -0.02 0.03 0.42 -0.75 4.34 4.02 3navA1 ALA 67 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3navA1 ASN 68 H -0.07 0.42 -0.20 -0.55 8.53 8.14 3navA1 ASN 68 HA -0.09 0.01 0.36 -0.75 4.76 4.29 3navA1 ASN 68 HB2 -0.19 0.06 0.18 -0.04 2.88 2.89 3navA1 ASN 68 HB3 -0.24 0.07 0.05 -0.04 2.79 2.62 3navA1 ASN 68 HD21 -0.50 -0.00 -0.08 -0.04 7.03 6.40 3navA1 ASN 68 HD22 -0.62 0.06 0.00 -0.04 7.74 7.14 3navA1 LEU 69 H -0.07 0.52 -0.18 -0.55 8.37 8.09 3navA1 LEU 69 HA -0.04 -0.01 0.44 -0.75 4.35 3.98 3navA1 LEU 69 HB2 -0.04 0.16 0.19 -0.04 1.64 1.91 3navA1 LEU 69 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 3navA1 LEU 69 HG -0.06 0.08 0.04 -0.04 1.64 1.66 3navA1 LEU 69 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.82 3navA1 LEU 69 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 3navA1 ARG 70 H -0.03 0.43 -0.13 -0.55 8.46 8.17 3navA1 ARG 70 HA -0.02 0.02 0.42 -0.75 4.34 4.01 3navA1 ARG 70 HB2 -0.02 0.03 0.17 -0.04 1.90 2.03 3navA1 ARG 70 HB3 -0.02 0.03 0.07 -0.04 1.80 1.84 3navA1 ARG 70 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 3navA1 ARG 70 HG3 -0.02 0.18 0.05 -0.04 1.67 1.83 3navA1 ARG 70 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 3navA1 ARG 70 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 3navA1 ALA 71 H -0.03 0.54 -0.15 -0.55 8.40 8.21 3navA1 ALA 71 HA -0.02 0.25 0.27 -0.75 4.34 4.09 3navA1 ALA 71 HB3 -0.03 -0.03 -0.20 -0.04 1.41 1.12 3navA1 LEU 72 H -0.03 0.52 -0.24 -0.55 8.37 8.07 3navA1 LEU 72 HA -0.00 0.06 0.49 -0.75 4.35 4.14 3navA1 LEU 72 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 3navA1 LEU 72 HB3 -0.00 -0.06 0.00 -0.04 1.64 1.54 3navA1 LEU 72 HG -0.03 0.14 -0.08 -0.04 1.64 1.63 3navA1 LEU 72 HD13 -0.01 -0.08 -0.31 -0.04 0.93 0.50 3navA1 LEU 72 HD23 0.02 0.02 -0.13 -0.04 0.89 0.77 3navA1 ALA 73 H -0.02 0.68 -0.03 -0.55 8.40 8.49 3navA1 ALA 73 HA -0.01 -0.03 0.40 -0.75 4.34 3.95 3navA1 ALA 73 HB3 -0.01 0.01 0.15 -0.04 1.41 1.51 3navA1 ALA 74 H -0.01 0.34 -0.52 -0.55 8.40 7.67 3navA1 ALA 74 HA -0.00 0.04 0.65 -0.75 4.34 4.27 3navA1 ALA 74 HB3 -0.01 0.02 0.22 -0.04 1.41 1.60 3navA1 LYS 75 H -0.00 0.63 -0.51 -0.55 8.42 7.99 3navA1 LYS 75 HA 0.00 0.06 0.33 -0.75 4.32 3.96 3navA1 LYS 75 HB2 0.00 0.07 0.07 -0.04 1.87 1.97 3navA1 LYS 75 HB3 0.01 -0.11 0.16 -0.04 1.79 1.81 3navA1 LYS 75 HG2 0.00 0.13 -0.24 -0.04 1.46 1.31 3navA1 LYS 75 HG3 0.00 -0.07 -0.05 -0.04 1.46 1.30 3navA1 LYS 75 HD2 0.01 -0.10 0.02 -0.04 1.69 1.58 3navA1 LYS 75 HD3 0.01 0.10 0.06 -0.04 1.68 1.81 3navA1 LYS 75 HE2 0.00 0.13 0.04 -0.04 2.99 3.12 3navA1 LYS 75 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 3navA1 THR 76 H -0.00 0.57 -0.04 -0.55 8.28 8.26 3navA1 THR 76 HA -0.00 -0.01 0.64 -0.75 4.39 4.27 3navA1 THR 76 HB -0.01 -0.06 -0.11 -0.04 4.32 4.11 3navA1 THR 76 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.02 3navA1 THR 77 H 0.01 0.07 0.24 -0.55 8.28 8.04 3navA1 THR 77 HA 0.03 0.28 0.84 -0.75 4.39 4.79 3navA1 THR 77 HB 0.04 -0.00 0.14 -0.04 4.32 4.45 3navA1 THR 77 HG23 0.02 0.09 -0.12 -0.04 1.22 1.17 3navA1 PRO 78 HA -0.05 0.10 0.50 -0.51 4.44 4.48 3navA1 PRO 78 HB2 0.16 0.05 0.07 -0.04 2.28 2.51 3navA1 PRO 78 HB3 0.11 0.07 0.07 -0.04 2.02 2.23 3navA1 PRO 78 HG2 0.11 0.07 0.08 -0.04 2.03 2.25 3navA1 PRO 78 HG3 0.08 0.07 0.05 -0.04 2.03 2.19 3navA1 PRO 78 HD2 0.07 0.09 0.21 -0.04 3.68 4.02 3navA1 PRO 78 HD3 0.06 0.21 0.22 -0.04 3.65 4.09 3navA1 ASP 79 H 0.08 0.16 -0.11 -0.55 8.40 7.99 3navA1 ASP 79 HA 0.18 0.12 0.34 -0.75 4.63 4.52 3navA1 ASP 79 HB2 0.05 -0.05 0.08 -0.04 2.71 2.75 3navA1 ASP 79 HB3 0.05 0.07 -0.05 -0.04 2.70 2.73 3navA1 ILE 80 H 0.03 0.04 -0.27 -0.55 8.25 7.50 3navA1 ILE 80 HA 0.02 0.08 0.44 -0.75 4.18 3.96 3navA1 ILE 80 HB 0.00 -0.06 0.21 -0.04 1.89 2.00 3navA1 ILE 80 HG12 0.01 0.02 0.06 -0.04 1.49 1.54 3navA1 ILE 80 HG13 0.02 -0.08 0.06 -0.04 1.21 1.17 3navA1 ILE 80 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 3navA1 ILE 80 HD13 0.01 0.04 0.11 -0.04 0.88 1.00 3navA1 CYS 81 H -0.04 0.37 -0.24 -0.55 8.50 8.04 3navA1 CYS 81 HA -0.08 -0.03 0.27 -0.75 4.58 3.98 3navA1 CYS 81 HB2 -0.26 0.11 0.19 -0.04 2.97 2.96 3navA1 CYS 81 HB3 -0.23 -0.02 -0.03 -0.04 2.97 2.66 3navA1 PHE 82 H -0.09 0.61 -0.03 -0.55 8.34 8.28 3navA1 PHE 82 HA -0.07 0.03 0.39 -0.75 4.62 4.22 3navA1 PHE 82 HB2 -0.07 0.05 0.10 -0.04 3.15 3.19 3navA1 PHE 82 HB3 -0.09 0.04 -0.03 -0.04 3.06 2.95 3navA1 PHE 82 HD2 -0.12 -0.00 -0.14 -0.04 7.28 6.97 3navA1 PHE 82 HE2 -0.33 -0.02 -0.14 -0.04 7.38 6.84 3navA1 PHE 82 HZ -1.76 0.00 -0.07 -0.04 7.32 5.45 3navA1 GLU 83 H 0.08 0.43 -0.23 -0.55 8.60 8.33 3navA1 GLU 83 HA 0.04 0.05 0.37 -0.75 4.29 3.99 3navA1 GLU 83 HB2 0.02 0.05 0.16 -0.04 2.09 2.29 3navA1 GLU 83 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3navA1 GLU 83 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 3navA1 GLU 83 HG3 0.04 0.17 0.06 -0.04 2.34 2.57 3navA1 LEU 84 H 0.00 0.55 -0.05 -0.55 8.37 8.32 3navA1 LEU 84 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 3navA1 LEU 84 HB2 -0.03 0.13 0.15 -0.04 1.64 1.84 3navA1 LEU 84 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.53 3navA1 LEU 84 HG -0.01 0.14 0.05 -0.04 1.64 1.78 3navA1 LEU 84 HD13 -0.03 -0.05 -0.03 -0.04 0.93 0.78 3navA1 LEU 84 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 3navA1 ILE 85 H -0.00 0.53 -0.14 -0.55 8.25 8.09 3navA1 ILE 85 HA -0.01 -0.03 0.35 -0.75 4.18 3.73 3navA1 ILE 85 HB 0.05 0.05 0.08 -0.04 1.89 2.02 3navA1 ILE 85 HG12 -0.03 -0.03 -0.10 -0.04 1.49 1.28 3navA1 ILE 85 HG13 -0.06 0.01 -0.03 -0.04 1.21 1.09 3navA1 ILE 85 HG23 0.02 0.05 -0.26 -0.04 0.93 0.70 3navA1 ILE 85 HD13 -0.15 -0.04 -0.23 -0.04 0.88 0.41 3navA1 ALA 86 H 0.04 0.52 -0.07 -0.55 8.40 8.34 3navA1 ALA 86 HA 0.01 0.27 0.60 -0.75 4.34 4.46 3navA1 ALA 86 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 3navA1 GLN 87 H 0.00 0.39 -0.24 -0.55 8.47 8.08 3navA1 GLN 87 HA -0.00 0.02 0.39 -0.75 4.36 4.02 3navA1 GLN 87 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 3navA1 GLN 87 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.93 3navA1 GLN 87 HG2 -0.00 -0.04 -0.00 -0.04 2.40 2.32 3navA1 GLN 87 HG3 0.00 0.26 0.03 -0.04 2.39 2.63 3navA1 GLN 87 HE21 -0.00 -0.09 -0.08 -0.04 6.97 6.76 3navA1 GLN 87 HE22 0.00 0.03 -0.24 -0.04 7.69 7.45 3navA1 ILE 88 H -0.01 0.44 -0.05 -0.55 8.25 8.08 3navA1 ILE 88 HA -0.01 -0.02 0.49 -0.75 4.18 3.88 3navA1 ILE 88 HB -0.01 0.13 0.15 -0.04 1.89 2.11 3navA1 ILE 88 HG12 -0.02 0.08 0.07 -0.04 1.49 1.58 3navA1 ILE 88 HG13 -0.02 -0.08 -0.02 -0.04 1.21 1.04 3navA1 ILE 88 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 3navA1 ILE 88 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.80 3navA1 ARG 89 H -0.01 0.64 -0.09 -0.55 8.46 8.46 3navA1 ARG 89 HA -0.02 0.14 0.42 -0.75 4.34 4.13 3navA1 ARG 89 HB2 -0.00 0.00 0.10 -0.04 1.90 1.96 3navA1 ARG 89 HB3 -0.00 0.09 0.19 -0.04 1.80 2.04 3navA1 ARG 89 HG2 -0.00 0.01 -0.05 -0.04 1.67 1.59 3navA1 ARG 89 HG3 -0.01 -0.07 -0.39 -0.04 1.67 1.16 3navA1 ARG 89 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.10 3navA1 ARG 89 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.16 3navA1 ALA 90 H -0.01 0.56 -0.14 -0.55 8.40 8.26 3navA1 ALA 90 HA -0.01 0.03 0.46 -0.75 4.34 4.06 3navA1 ALA 90 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 3navA1 ARG 91 H -0.01 0.35 -0.31 -0.55 8.46 7.93 3navA1 ARG 91 HA -0.01 0.02 0.50 -0.75 4.34 4.10 3navA1 ASN 92 H -0.01 0.46 -0.25 -0.55 8.53 8.18 3navA1 ASN 92 HA -0.02 0.08 0.83 -0.75 4.76 4.90 3navA1 ASN 92 HB2 -0.02 0.15 0.19 -0.04 2.88 3.16 3navA1 ASN 92 HB3 -0.02 -0.12 0.13 -0.04 2.79 2.73 3navA1 ASN 92 HD21 -0.01 -0.12 -0.06 -0.04 7.03 6.80 3navA1 ASN 92 HD22 -0.01 0.41 0.12 -0.04 7.74 8.22 3navA1 PRO 93 HA -0.02 0.25 0.31 -0.51 4.44 4.47 3navA1 PRO 93 HB2 -0.02 -0.04 -0.05 -0.04 2.28 2.13 3navA1 PRO 93 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3navA1 PRO 93 HG2 -0.01 -0.06 0.02 -0.04 2.03 1.94 3navA1 PRO 93 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 3navA1 PRO 93 HD2 -0.01 0.10 0.01 -0.04 3.68 3.73 3navA1 PRO 93 HD3 -0.01 0.27 -0.30 -0.04 3.65 3.57 3navA1 GLU 94 H -0.03 0.02 -0.29 -0.55 8.60 7.76 3navA1 GLU 94 HA -0.04 0.12 0.67 -0.75 4.29 4.28 3navA1 GLU 94 HB2 -0.04 0.03 -0.05 -0.04 2.09 1.99 3navA1 GLU 94 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 3navA1 GLU 94 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 3navA1 GLU 94 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.25 3navA1 THR 95 H -0.05 0.20 -0.14 -0.55 8.28 7.75 3navA1 THR 95 HA -0.08 0.13 0.32 -0.75 4.39 4.01 3navA1 THR 95 HB -0.04 0.03 0.07 -0.04 4.32 4.33 3navA1 THR 95 HG23 -0.05 0.05 -0.19 -0.04 1.22 1.00 3navA1 PRO 96 HA -0.24 0.05 0.59 -0.51 4.44 4.33 3navA1 PRO 96 HB2 -0.43 -0.08 -0.01 -0.04 2.28 1.72 3navA1 PRO 96 HB3 -1.11 -0.11 -0.01 -0.04 2.02 0.75 3navA1 PRO 96 HG2 -0.36 0.01 0.02 -0.04 2.03 1.66 3navA1 PRO 96 HG3 -0.37 0.03 0.00 -0.04 2.03 1.65 3navA1 PRO 96 HD2 -0.15 0.33 0.41 -0.04 3.68 4.23 3navA1 PRO 96 HD3 -0.15 0.29 0.34 -0.04 3.65 4.09 3navA1 ILE 97 H -0.07 0.17 0.23 -0.55 8.25 8.03 3navA1 ILE 97 HA 0.02 0.14 0.88 -0.75 4.18 4.47 3navA1 ILE 97 HB 0.01 0.06 0.20 -0.04 1.89 2.12 3navA1 ILE 97 HG12 -0.02 -0.08 -0.10 -0.04 1.49 1.26 3navA1 ILE 97 HG13 -0.03 0.25 -0.38 -0.04 1.21 1.01 3navA1 ILE 97 HG23 0.02 -0.04 -0.18 -0.04 0.93 0.70 3navA1 ILE 97 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.73 3navA1 GLY 98 H 0.14 0.72 0.29 -0.55 8.43 9.04 3navA1 GLY 98 HA2 0.19 0.13 1.08 -0.51 4.01 4.90 3navA1 GLY 98 HA3 0.27 -0.00 0.29 -0.51 4.01 4.06 3navA1 LEU 99 H 0.10 0.78 0.35 -0.55 8.37 9.05 3navA1 LEU 99 HA 0.10 0.25 1.15 -0.75 4.35 5.08 3navA1 LEU 99 HB2 0.10 -0.03 0.15 -0.04 1.64 1.82 3navA1 LEU 99 HB3 0.10 -0.06 -0.08 -0.04 1.64 1.55 3navA1 LEU 99 HG 0.06 0.05 -0.16 -0.04 1.64 1.54 3navA1 LEU 99 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 3navA1 LEU 99 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 3navA1 LEU 100 H 0.18 0.65 0.18 -0.55 8.37 8.84 3navA1 LEU 100 HA 0.02 0.17 0.91 -0.75 4.35 4.70 3navA1 LEU 100 HB2 0.22 0.02 -0.11 -0.04 1.64 1.72 3navA1 LEU 100 HB3 0.33 -0.05 0.03 -0.04 1.64 1.91 3navA1 LEU 100 HG -0.09 0.06 -0.07 -0.04 1.64 1.50 3navA1 LEU 100 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.63 3navA1 LEU 100 HD23 -0.01 -0.02 -0.30 -0.04 0.89 0.52 3navA1 MET 101 H -0.08 0.85 0.31 -0.55 8.47 9.01 3navA1 MET 101 HA 0.10 0.10 0.92 -0.75 4.52 4.89 3navA1 MET 101 HB2 -0.19 0.01 -0.08 -0.04 2.15 1.85 3navA1 MET 101 HB3 -0.19 0.05 -0.06 -0.04 2.03 1.79 3navA1 MET 101 HG2 0.02 0.00 -0.30 -0.04 2.63 2.32 3navA1 MET 101 HG3 -0.14 0.04 -0.15 -0.04 2.56 2.27 3navA1 MET 101 HE3 -0.07 -0.01 -0.05 -0.04 2.10 1.93 3navA1 TYR 102 H 0.25 0.19 0.18 -0.55 8.29 8.36 3navA1 TYR 102 HA -0.13 0.06 0.87 -0.75 4.56 4.60 3navA1 TYR 102 HB2 -0.34 0.06 0.13 -0.04 3.06 2.87 3navA1 TYR 102 HB3 -0.29 -0.06 0.08 -0.04 2.98 2.67 3navA1 TYR 102 HD2 0.09 0.00 -0.06 -0.04 7.15 7.14 3navA1 TYR 102 HE2 0.04 0.04 -0.10 -0.04 6.85 6.79 3navA1 ALA 103 H -0.08 0.17 0.06 -0.55 8.40 8.00 3navA1 ALA 103 HA -0.19 0.11 0.25 -0.75 4.34 3.76 3navA1 ALA 103 HB3 0.03 0.04 -0.00 -0.04 1.41 1.44 3navA1 ASN 104 H -0.07 0.07 -0.28 -0.55 8.53 7.70 3navA1 ASN 104 HA 0.08 0.09 0.33 -0.75 4.76 4.52 3navA1 ASN 104 HB2 -0.11 0.09 -0.00 -0.04 2.88 2.81 3navA1 ASN 104 HB3 -0.11 0.04 0.07 -0.04 2.79 2.74 3navA1 ASN 104 HD21 -2.02 0.02 -0.05 -0.04 7.03 4.94 3navA1 ASN 104 HD22 -0.44 0.07 -0.01 -0.04 7.74 7.31 3navA1 LEU 105 H -0.14 0.17 -0.15 -0.55 8.37 7.71 3navA1 LEU 105 HA 0.02 0.09 0.41 -0.75 4.35 4.11 3navA1 LEU 105 HB2 -0.06 0.03 0.02 -0.04 1.64 1.60 3navA1 LEU 105 HB3 0.07 0.04 0.02 -0.04 1.64 1.73 3navA1 LEU 105 HG -0.08 -0.11 -0.01 -0.04 1.64 1.40 3navA1 LEU 105 HD13 0.15 0.05 -0.11 -0.04 0.93 0.99 3navA1 LEU 105 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 3navA1 VAL 106 H -0.18 0.22 -0.37 -0.55 8.24 7.35 3navA1 VAL 106 HA -0.50 0.11 0.47 -0.75 4.13 3.45 3navA1 VAL 106 HB -0.21 0.02 0.04 -0.04 2.12 1.94 3navA1 VAL 106 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 3navA1 VAL 106 HG23 -1.08 0.01 -0.13 -0.04 0.95 -0.28 3navA1 TYR 107 H 0.09 0.57 -0.07 -0.55 8.29 8.32 3navA1 TYR 107 HA 0.04 -0.01 0.48 -0.75 4.56 4.31 3navA1 TYR 107 HB2 0.02 0.11 0.06 -0.04 3.06 3.21 3navA1 TYR 107 HB3 0.02 -0.02 -0.03 -0.04 2.98 2.92 3navA1 TYR 107 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.01 3navA1 TYR 107 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 3navA1 ALA 108 H 0.10 0.21 -0.42 -0.55 8.40 7.75 3navA1 ALA 108 HA 0.09 0.01 -0.01 -0.75 4.34 3.67 3navA1 ALA 108 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 3navA1 ARG 109 H 0.12 0.21 -0.32 -0.55 8.46 7.92 3navA1 ARG 109 HA 0.07 0.16 0.79 -0.75 4.34 4.60 3navA1 ARG 109 HB2 0.12 0.03 0.02 -0.04 1.90 2.04 3navA1 ARG 109 HB3 0.06 -0.01 0.17 -0.04 1.80 1.98 3navA1 ARG 109 HG2 0.06 0.07 -0.05 -0.04 1.67 1.72 3navA1 ARG 109 HG3 0.09 -0.06 -0.18 -0.04 1.67 1.47 3navA1 ARG 109 HD2 0.05 0.02 0.01 -0.04 3.22 3.25 3navA1 ARG 109 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 3navA1 GLY 110 H 0.11 0.48 -0.39 -0.55 8.43 8.08 3navA1 GLY 110 HA2 0.09 0.01 0.39 -0.51 4.01 4.00 3navA1 GLY 110 HA3 0.07 0.08 0.57 -0.51 4.01 4.22 3navA1 ILE 111 H 0.05 0.13 0.16 -0.55 8.25 8.04 3navA1 ILE 111 HA 0.09 0.25 0.29 -0.75 4.18 4.05 3navA1 ILE 111 HB -0.09 -0.03 0.13 -0.04 1.89 1.86 3navA1 ILE 111 HG12 -0.39 0.01 -0.15 -0.04 1.49 0.92 3navA1 ILE 111 HG13 -0.09 -0.03 0.04 -0.04 1.21 1.09 3navA1 ILE 111 HG23 -0.11 0.01 -0.20 -0.04 0.93 0.59 3navA1 ILE 111 HD13 -0.73 -0.00 -0.07 -0.04 0.88 0.04 3navA1 ASP 112 H 0.08 0.07 -0.02 -0.55 8.40 7.98 3navA1 ASP 112 HA 0.23 0.11 0.33 -0.75 4.63 4.54 3navA1 ASP 112 HB2 0.09 -0.06 0.10 -0.04 2.71 2.80 3navA1 ASP 112 HB3 0.18 0.09 -0.03 -0.04 2.70 2.90 3navA1 ASP 113 H 0.08 0.05 -0.40 -0.55 8.40 7.58 3navA1 ASP 113 HA -0.07 0.04 0.33 -0.75 4.63 4.17 3navA1 ASP 113 HB2 0.02 -0.05 0.13 -0.04 2.71 2.77 3navA1 ASP 113 HB3 0.06 0.27 0.01 -0.04 2.70 3.00 3navA1 PHE 114 H 0.19 0.53 -0.19 -0.55 8.34 8.32 3navA1 PHE 114 HA -0.06 -0.01 0.46 -0.75 4.62 4.26 3navA1 PHE 114 HB2 0.03 0.12 0.13 -0.04 3.15 3.39 3navA1 PHE 114 HB3 0.00 0.13 0.14 -0.04 3.06 3.29 3navA1 PHE 114 HD2 -0.27 0.07 -0.19 -0.04 7.28 6.85 3navA1 PHE 114 HE2 -0.10 -0.01 -0.14 -0.04 7.38 7.08 3navA1 PHE 114 HZ -0.08 -0.02 -0.13 -0.04 7.32 7.05 3navA1 TYR 115 H 0.32 0.45 -0.11 -0.55 8.29 8.39 3navA1 TYR 115 HA -0.04 0.02 0.47 -0.75 4.56 4.26 3navA1 TYR 115 HB2 0.06 0.03 0.03 -0.04 3.06 3.15 3navA1 TYR 115 HB3 0.16 0.11 -0.13 -0.04 2.98 3.07 3navA1 TYR 115 HD2 0.17 0.22 -0.05 -0.04 7.15 7.45 3navA1 TYR 115 HE2 0.17 -0.04 -0.08 -0.04 6.85 6.85 3navA1 GLN 116 H -0.66 0.46 -0.19 -0.55 8.47 7.53 3navA1 GLN 116 HA -1.23 0.09 0.58 -0.75 4.36 3.05 3navA1 GLN 116 HB2 -0.80 0.04 0.11 -0.04 2.15 1.46 3navA1 GLN 116 HB3 -0.40 0.09 0.13 -0.04 2.02 1.80 3navA1 GLN 116 HG2 -0.21 -0.02 -0.18 -0.04 2.40 1.95 3navA1 GLN 116 HG3 -0.10 0.02 0.03 -0.04 2.39 2.30 3navA1 GLN 116 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.86 3navA1 GLN 116 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.58 3navA1 ARG 117 H -0.51 0.54 -0.10 -0.55 8.46 7.84 3navA1 ARG 117 HA -0.52 0.01 0.50 -0.75 4.34 3.57 3navA1 ARG 117 HB2 -1.17 0.16 0.18 -0.04 1.90 1.03 3navA1 ARG 117 HB3 -2.16 -0.08 0.00 -0.04 1.80 -0.48 3navA1 ARG 117 HG2 -0.48 -0.05 0.02 -0.04 1.67 1.11 3navA1 ARG 117 HG3 -0.40 0.12 0.06 -0.04 1.67 1.41 3navA1 ARG 117 HD2 -0.33 0.01 -0.07 -0.04 3.22 2.79 3navA1 ARG 117 HD3 -0.44 -0.08 -0.05 -0.04 3.22 2.61 3navA1 CYS 118 H -0.49 0.47 -0.22 -0.55 8.50 7.71 3navA1 CYS 118 HA -0.03 -0.05 0.38 -0.75 4.58 4.12 3navA1 CYS 118 HB2 -0.09 0.19 0.10 -0.04 2.97 3.13 3navA1 CYS 118 HB3 0.00 0.01 -0.09 -0.04 2.97 2.85 3navA1 GLN 119 H -0.16 0.41 -0.22 -0.55 8.47 7.95 3navA1 GLN 119 HA 0.03 0.14 0.43 -0.75 4.36 4.19 3navA1 GLN 119 HB2 0.15 0.21 0.19 -0.04 2.15 2.66 3navA1 GLN 119 HB3 0.03 -0.02 0.22 -0.04 2.02 2.21 3navA1 GLN 119 HG2 0.05 -0.07 -0.16 -0.04 2.40 2.18 3navA1 GLN 119 HG3 0.07 0.03 0.07 -0.04 2.39 2.52 3navA1 GLN 119 HE21 0.09 -0.06 -0.06 -0.04 6.97 6.89 3navA1 GLN 119 HE22 0.09 0.06 -0.03 -0.04 7.69 7.77 3navA1 LYS 120 H -0.16 0.47 -0.08 -0.55 8.42 8.10 3navA1 LYS 120 HA -0.05 0.01 0.36 -0.75 4.32 3.89 3navA1 LYS 120 HB2 -0.14 -0.00 0.12 -0.04 1.87 1.81 3navA1 LYS 120 HB3 -0.20 0.05 0.11 -0.04 1.79 1.70 3navA1 LYS 120 HG2 -0.07 0.02 -0.13 -0.04 1.46 1.24 3navA1 LYS 120 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.40 3navA1 LYS 120 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 3navA1 LYS 120 HD3 -0.14 -0.03 -0.02 -0.04 1.68 1.45 3navA1 LYS 120 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 3navA1 LYS 120 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.87 3navA1 ALA 121 H -0.11 0.46 -0.29 -0.55 8.40 7.92 3navA1 ALA 121 HA -0.00 0.05 0.57 -0.75 4.34 4.21 3navA1 ALA 121 HB3 0.10 -0.06 0.05 -0.04 1.41 1.46 3navA1 GLY 122 H -0.01 0.36 -0.32 -0.55 8.43 7.91 3navA1 GLY 122 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 3navA1 GLY 122 HA3 0.00 0.07 0.50 -0.51 4.01 4.07 3navA1 VAL 123 H 0.03 0.39 0.00 -0.55 8.24 8.11 3navA1 VAL 123 HA 0.04 0.01 0.55 -0.75 4.13 3.98 3navA1 VAL 123 HB 0.05 0.00 0.02 -0.04 2.12 2.15 3navA1 VAL 123 HG13 0.08 -0.05 -0.18 -0.04 0.97 0.79 3navA1 VAL 123 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.85 3navA1 ASP 124 H 0.07 0.49 0.43 -0.55 8.40 8.84 3navA1 ASP 124 HA 0.08 0.28 1.03 -0.75 4.63 5.27 3navA1 ASP 124 HB2 0.10 0.01 0.13 -0.04 2.71 2.91 3navA1 ASP 124 HB3 0.14 -0.14 0.08 -0.04 2.70 2.74 3navA1 SER 125 H 0.17 0.32 0.34 -0.55 8.46 8.74 3navA1 SER 125 HA 0.11 0.28 0.95 -0.75 4.49 5.08 3navA1 SER 125 HB2 -0.08 0.14 0.01 -0.04 3.95 3.98 3navA1 SER 125 HB3 0.19 -0.02 -0.22 -0.04 3.93 3.84 3navA1 VAL 126 H 0.04 0.61 0.23 -0.55 8.24 8.57 3navA1 VAL 126 HA 0.04 0.19 0.96 -0.75 4.13 4.56 3navA1 VAL 126 HB 0.19 0.02 -0.01 -0.04 2.12 2.28 3navA1 VAL 126 HG13 -0.05 -0.04 -0.29 -0.04 0.97 0.55 3navA1 VAL 126 HG23 0.04 0.00 -0.25 -0.04 0.95 0.70 3navA1 LEU 127 H -0.04 0.70 0.33 -0.55 8.37 8.81 3navA1 LEU 127 HA -0.25 0.33 1.00 -0.75 4.35 4.67 3navA1 LEU 127 HB2 -0.14 0.04 -0.04 -0.04 1.64 1.46 3navA1 LEU 127 HB3 -0.04 0.05 0.16 -0.04 1.64 1.77 3navA1 LEU 127 HG -0.16 -0.15 -0.11 -0.04 1.64 1.18 3navA1 LEU 127 HD13 -0.24 0.02 -0.34 -0.04 0.93 0.33 3navA1 LEU 127 HD23 -0.10 -0.01 -0.22 -0.04 0.89 0.53 3navA1 ILE 128 H -0.32 0.32 0.13 -0.55 8.25 7.84 3navA1 ILE 128 HA -0.31 0.20 0.87 -0.75 4.18 4.19 3navA1 ILE 128 HB -0.46 0.08 0.15 -0.04 1.89 1.62 3navA1 ILE 128 HG12 -0.22 0.04 -0.23 -0.04 1.49 1.04 3navA1 ILE 128 HG13 -0.50 0.02 -0.07 -0.04 1.21 0.63 3navA1 ILE 128 HG23 -0.70 -0.06 -0.16 -0.04 0.93 -0.03 3navA1 ILE 128 HD13 -0.25 0.00 -0.19 -0.04 0.88 0.40 3navA1 ALA 129 H -0.45 0.70 0.34 -0.55 8.40 8.44 3navA1 ALA 129 HA -0.34 0.06 -0.08 -0.75 4.34 3.23 3navA1 ALA 129 HB3 -0.91 -0.02 -0.01 -0.04 1.41 0.42 3navA1 ASP 130 H -0.34 -0.03 -0.26 -0.55 8.40 7.23 3navA1 ASP 130 HA -0.12 0.29 0.85 -0.75 4.63 4.89 3navA1 ASP 130 HB2 0.02 0.06 0.17 -0.04 2.71 2.91 3navA1 ASP 130 HB3 -0.04 0.02 -0.08 -0.04 2.70 2.56 3navA1 VAL 131 H -0.17 0.46 -0.11 -0.55 8.24 7.88 3navA1 VAL 131 HA -0.03 0.16 0.80 -0.75 4.13 4.31 3navA1 VAL 131 HB -0.31 0.01 0.03 -0.04 2.12 1.82 3navA1 VAL 131 HG13 0.03 0.05 -0.25 -0.04 0.97 0.75 3navA1 VAL 131 HG23 -0.25 -0.05 -0.18 -0.04 0.95 0.43 3navA1 PRO 132 HA 0.00 0.21 0.60 -0.51 4.44 4.75 3navA1 PRO 132 HB2 -0.02 -0.13 0.02 -0.04 2.28 2.11 3navA1 PRO 132 HB3 -0.02 0.10 0.10 -0.04 2.02 2.15 3navA1 PRO 132 HG2 0.01 0.01 0.00 -0.04 2.03 2.02 3navA1 PRO 132 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 3navA1 PRO 132 HD2 0.03 0.09 0.14 -0.04 3.68 3.90 3navA1 PRO 132 HD3 0.00 0.21 0.15 -0.04 3.65 3.97 3navA1 THR 133 H -0.06 0.19 0.19 -0.55 8.28 8.05 3navA1 THR 133 HA -0.07 0.14 0.24 -0.75 4.39 3.95 3navA1 THR 133 HB -0.37 0.06 0.04 -0.04 4.32 4.02 3navA1 THR 133 HG23 -0.61 0.05 0.08 -0.04 1.22 0.71 3navA1 ASN 134 H -0.04 0.04 -0.28 -0.55 8.53 7.71 3navA1 ASN 134 HA -0.02 0.17 0.42 -0.75 4.76 4.58 3navA1 ASN 134 HB2 -0.02 0.06 0.12 -0.04 2.88 3.00 3navA1 ASN 134 HB3 -0.04 -0.04 0.04 -0.04 2.79 2.71 3navA1 ASN 134 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 3navA1 ASN 134 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 3navA1 GLU 135 H 0.04 0.54 -0.51 -0.55 8.60 8.13 3navA1 GLU 135 HA 0.07 0.17 0.81 -0.75 4.29 4.58 3navA1 GLU 135 HB2 0.08 0.05 0.02 -0.04 2.09 2.20 3navA1 GLU 135 HB3 0.11 -0.02 0.16 -0.04 1.99 2.20 3navA1 GLU 135 HG2 0.04 0.10 -0.15 -0.04 2.34 2.28 3navA1 GLU 135 HG3 0.03 -0.13 -0.25 -0.04 2.34 1.95 3navA1 SER 136 H 0.10 0.46 -0.14 -0.55 8.46 8.33 3navA1 SER 136 HA 0.33 0.10 0.39 -0.75 4.49 4.55 3navA1 SER 136 HB2 0.34 -0.06 0.07 -0.04 3.95 4.27 3navA1 SER 136 HB3 0.27 0.06 -0.08 -0.04 3.93 4.14 3navA1 GLN 137 H 0.10 0.13 -0.33 -0.55 8.47 7.83 3navA1 GLN 137 HA 0.07 0.08 0.23 -0.75 4.36 3.98 3navA1 GLN 137 HB2 0.04 0.03 0.03 -0.04 2.15 2.21 3navA1 GLN 137 HB3 0.02 0.01 -0.04 -0.04 2.02 1.96 3navA1 GLN 137 HG2 0.02 0.02 -0.00 -0.04 2.40 2.40 3navA1 GLN 137 HG3 0.03 0.03 0.01 -0.04 2.39 2.42 3navA1 GLN 137 HE21 0.02 0.23 0.00 -0.04 6.97 7.18 3navA1 GLN 137 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 3navA1 PRO 138 HA -0.10 0.10 0.45 -0.51 4.44 4.38 3navA1 PRO 138 HB2 -0.34 -0.01 -0.01 -0.04 2.28 1.88 3navA1 PRO 138 HB3 -0.11 0.04 0.07 -0.04 2.02 1.98 3navA1 PRO 138 HG2 -0.37 0.02 0.01 -0.04 2.03 1.65 3navA1 PRO 138 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 3navA1 PRO 138 HD2 0.10 0.18 -0.19 -0.04 3.68 3.73 3navA1 PRO 138 HD3 0.01 0.11 0.02 -0.04 3.65 3.76 3navA1 PHE 139 H -0.00 0.28 -0.23 -0.55 8.34 7.83 3navA1 PHE 139 HA -0.14 0.02 0.53 -0.75 4.62 4.27 3navA1 PHE 139 HB2 -0.02 0.20 0.15 -0.04 3.15 3.44 3navA1 PHE 139 HB3 -0.01 0.01 -0.01 -0.04 3.06 3.01 3navA1 PHE 139 HD2 0.03 0.06 -0.00 -0.04 7.28 7.33 3navA1 PHE 139 HE2 -0.21 0.02 -0.06 -0.04 7.38 7.09 3navA1 PHE 139 HZ -0.84 -0.03 -0.06 -0.04 7.32 6.35 3navA1 VAL 140 H 0.11 0.52 -0.04 -0.55 8.24 8.28 3navA1 VAL 140 HA -0.01 0.10 0.39 -0.75 4.13 3.85 3navA1 VAL 140 HB 0.07 0.01 0.07 -0.04 2.12 2.23 3navA1 VAL 140 HG13 0.06 0.03 -0.05 -0.04 0.97 0.97 3navA1 VAL 140 HG23 0.23 0.03 -0.04 -0.04 0.95 1.12 3navA1 ALA 141 H -0.05 0.46 -0.12 -0.55 8.40 8.14 3navA1 ALA 141 HA -0.05 0.07 0.36 -0.75 4.34 3.97 3navA1 ALA 141 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 3navA1 ALA 142 H -0.18 0.36 -0.27 -0.55 8.40 7.77 3navA1 ALA 142 HA -0.01 0.01 0.50 -0.75 4.34 4.08 3navA1 ALA 142 HB3 -0.27 0.02 0.05 -0.04 1.41 1.17 3navA1 ALA 143 H -0.47 0.55 -0.07 -0.55 8.40 7.86 3navA1 ALA 143 HA 0.04 -0.05 0.35 -0.75 4.34 3.93 3navA1 ALA 143 HB3 -0.04 0.09 0.05 -0.04 1.41 1.47 3navA1 GLU 144 H -0.06 0.64 -0.15 -0.55 8.60 8.48 3navA1 GLU 144 HA 0.00 0.08 0.39 -0.75 4.29 4.01 3navA1 GLU 144 HB2 -0.04 0.04 0.18 -0.04 2.09 2.23 3navA1 GLU 144 HB3 -0.03 -0.06 -0.00 -0.04 1.99 1.86 3navA1 GLU 144 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3navA1 GLU 144 HG3 0.00 0.07 0.07 -0.04 2.34 2.45 3navA1 LYS 145 H -0.11 0.46 -0.08 -0.55 8.42 8.14 3navA1 LYS 145 HA -0.20 -0.01 0.47 -0.75 4.32 3.82 3navA1 LYS 145 HB2 -0.20 -0.00 0.17 -0.04 1.87 1.79 3navA1 LYS 145 HB3 -0.33 0.13 0.21 -0.04 1.79 1.75 3navA1 LYS 145 HG2 -1.29 0.00 -0.10 -0.04 1.46 0.03 3navA1 LYS 145 HG3 -0.44 -0.01 0.06 -0.04 1.46 1.03 3navA1 LYS 145 HD2 -0.20 -0.04 0.00 -0.04 1.69 1.41 3navA1 LYS 145 HD3 -0.16 -0.00 0.01 -0.04 1.68 1.49 3navA1 LYS 145 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 3navA1 LYS 145 HE3 -0.12 0.02 -0.01 -0.04 2.99 2.84 3navA1 PHE 146 H 0.03 0.41 -0.31 -0.55 8.34 7.93 3navA1 PHE 146 HA 0.02 0.11 0.64 -0.75 4.62 4.64 3navA1 PHE 146 HB2 0.13 0.03 -0.00 -0.04 3.15 3.26 3navA1 PHE 146 HB3 0.07 0.03 0.11 -0.04 3.06 3.22 3navA1 PHE 146 HD2 0.04 0.16 -0.02 -0.04 7.28 7.42 3navA1 PHE 146 HE2 0.02 -0.08 0.01 -0.04 7.38 7.28 3navA1 PHE 146 HZ 0.01 -0.08 -0.04 -0.04 7.32 7.17 3navA1 GLY 147 H 0.04 0.34 -0.36 -0.55 8.43 7.91 3navA1 GLY 147 HA2 0.05 0.02 0.30 -0.51 4.01 3.86 3navA1 GLY 147 HA3 0.07 -0.00 0.41 -0.51 4.01 3.98 3navA1 ILE 148 H 0.15 0.58 -0.06 -0.55 8.25 8.37 3navA1 ILE 148 HA 0.14 0.25 0.60 -0.75 4.18 4.42 3navA1 ILE 148 HB 0.32 -0.14 0.00 -0.04 1.89 2.03 3navA1 ILE 148 HG12 0.29 0.07 -0.28 -0.04 1.49 1.53 3navA1 ILE 148 HG13 0.36 -0.16 -0.12 -0.04 1.21 1.25 3navA1 ILE 148 HG23 0.22 -0.02 -0.39 -0.04 0.93 0.69 3navA1 ILE 148 HD13 0.13 -0.01 -0.30 -0.04 0.88 0.66 3navA1 GLN 149 H 0.12 0.71 0.37 -0.55 8.47 9.12 3navA1 GLN 149 HA 0.06 0.16 0.56 -0.75 4.36 4.38 3navA1 GLN 149 HB2 0.10 -0.02 0.12 -0.04 2.15 2.31 3navA1 GLN 149 HB3 -0.01 0.06 -0.24 -0.04 2.02 1.79 3navA1 GLN 149 HG2 0.12 -0.16 -0.07 -0.04 2.40 2.25 3navA1 GLN 149 HG3 0.09 0.09 -0.01 -0.04 2.39 2.53 3navA1 GLN 149 HE21 0.10 0.03 0.20 -0.04 6.97 7.25 3navA1 GLN 149 HE22 0.10 0.06 0.01 -0.04 7.69 7.82 3navA1 PRO 150 HA -0.12 0.14 0.90 -0.51 4.44 4.85 3navA1 PRO 150 HB2 -0.09 0.01 -0.01 -0.04 2.28 2.15 3navA1 PRO 150 HB3 -0.20 -0.09 0.04 -0.04 2.02 1.73 3navA1 PRO 150 HG2 0.06 0.15 0.12 -0.04 2.03 2.33 3navA1 PRO 150 HG3 0.01 -0.03 0.06 -0.04 2.03 2.03 3navA1 PRO 150 HD2 0.04 0.15 0.31 -0.04 3.68 4.13 3navA1 PRO 150 HD3 0.04 0.35 0.36 -0.04 3.65 4.37 3navA1 ILE 151 H -0.33 0.49 0.30 -0.55 8.25 8.16 3navA1 ILE 151 HA -0.28 0.34 0.88 -0.75 4.18 4.37 3navA1 ILE 151 HB -0.26 -0.14 -0.07 -0.04 1.89 1.38 3navA1 ILE 151 HG12 -0.26 0.05 -0.22 -0.04 1.49 1.02 3navA1 ILE 151 HG13 -0.43 -0.09 -0.22 -0.04 1.21 0.42 3navA1 ILE 151 HG23 -0.27 -0.01 -0.29 -0.04 0.93 0.32 3navA1 ILE 151 HD13 -0.83 0.10 -0.11 -0.04 0.88 0.00 3navA1 PHE 152 H 0.05 0.33 0.22 -0.55 8.34 8.40 3navA1 PHE 152 HA -0.08 0.13 1.01 -0.75 4.62 4.92 3navA1 PHE 152 HB2 -0.04 0.06 0.06 -0.04 3.15 3.19 3navA1 PHE 152 HB3 -0.05 0.03 0.02 -0.04 3.06 3.02 3navA1 PHE 152 HD2 -0.06 0.06 -0.01 -0.04 7.28 7.23 3navA1 PHE 152 HE2 -0.03 0.04 -0.22 -0.04 7.38 7.13 3navA1 PHE 152 HZ -0.00 -0.02 -0.10 -0.04 7.32 7.15 3navA1 ILE 153 H 0.08 0.13 0.15 -0.55 8.25 8.06 3navA1 ILE 153 HA 0.15 0.33 0.90 -0.75 4.18 4.81 3navA1 ILE 153 HB -0.04 -0.03 0.11 -0.04 1.89 1.89 3navA1 ILE 153 HG12 -0.48 0.02 -0.09 -0.04 1.49 0.89 3navA1 ILE 153 HG13 -0.21 -0.03 -0.10 -0.04 1.21 0.83 3navA1 ILE 153 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 3navA1 ILE 153 HD13 -0.28 0.00 -0.04 -0.04 0.88 0.53 3navA1 ALA 154 H 0.12 0.69 0.21 -0.55 8.40 8.88 3navA1 ALA 154 HA -0.01 0.13 0.92 -0.75 4.34 4.64 3navA1 ALA 154 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 3navA1 PRO 155 HA -0.01 0.30 0.75 -0.51 4.44 4.97 3navA1 PRO 155 HB2 -0.04 -0.10 0.01 -0.04 2.28 2.11 3navA1 PRO 155 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 3navA1 PRO 155 HG2 -0.04 -0.02 -0.04 -0.04 2.03 1.89 3navA1 PRO 155 HG3 -0.04 0.04 -0.00 -0.04 2.03 2.00 3navA1 PRO 155 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 3navA1 PRO 155 HD3 -0.01 0.18 -0.24 -0.04 3.65 3.54 3navA1 PRO 156 HA -0.01 0.15 0.34 -0.51 4.44 4.41 3navA1 PRO 156 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 3navA1 PRO 156 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 3navA1 PRO 156 HG2 -0.04 -0.04 0.12 -0.04 2.03 2.03 3navA1 PRO 156 HG3 -0.02 0.12 0.21 -0.04 2.03 2.30 3navA1 PRO 156 HD2 -0.04 0.01 0.20 -0.04 3.68 3.80 3navA1 PRO 156 HD3 -0.04 0.25 0.34 -0.04 3.65 4.16 3navA1 THR 157 H -0.03 0.05 -0.22 -0.55 8.28 7.53 3navA1 THR 157 HA -0.02 0.16 0.41 -0.75 4.39 4.18 3navA1 THR 157 HB -0.02 -0.01 0.12 -0.04 4.32 4.36 3navA1 THR 157 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 3navA1 ALA 158 H -0.04 0.47 -0.62 -0.55 8.40 7.66 3navA1 ALA 158 HA -0.06 -0.13 0.14 -0.75 4.34 3.54 3navA1 ALA 158 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 3navA1 SER 159 H -0.07 -0.01 0.21 -0.55 8.46 8.05 3navA1 SER 159 HA -0.05 0.21 0.60 -0.75 4.49 4.49 3navA1 SER 159 HB2 -0.04 0.01 0.18 -0.04 3.95 4.06 3navA1 SER 159 HB3 -0.04 0.13 0.18 -0.04 3.93 4.15 3navA1 ASP 160 H -0.03 0.20 0.17 -0.55 8.40 8.20 3navA1 ASP 160 HA -0.27 0.17 0.46 -0.75 4.63 4.23 3navA1 ASP 160 HB2 0.04 -0.07 0.12 -0.04 2.71 2.76 3navA1 ASP 160 HB3 0.17 0.07 -0.02 -0.04 2.70 2.88 3navA1 GLU 161 H -0.04 0.07 -0.13 -0.55 8.60 7.95 3navA1 GLU 161 HA -0.02 0.18 0.44 -0.75 4.29 4.14 3navA1 GLU 161 HB2 -0.04 0.03 0.03 -0.04 2.09 2.07 3navA1 GLU 161 HB3 -0.01 0.08 0.06 -0.04 1.99 2.08 3navA1 GLU 161 HG2 -0.04 -0.09 0.05 -0.04 2.34 2.23 3navA1 GLU 161 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 3navA1 THR 162 H -0.11 0.00 -0.26 -0.55 8.28 7.36 3navA1 THR 162 HA -0.15 -0.00 0.51 -0.75 4.39 3.99 3navA1 THR 162 HB -0.13 0.12 0.16 -0.04 4.32 4.43 3navA1 THR 162 HG23 -0.13 0.01 -0.04 -0.04 1.22 1.02 3navA1 LEU 163 H -0.30 0.53 -0.11 -0.55 8.37 7.94 3navA1 LEU 163 HA -0.25 0.03 0.30 -0.75 4.35 3.67 3navA1 LEU 163 HB2 -1.25 0.02 0.01 -0.04 1.64 0.38 3navA1 LEU 163 HB3 -0.64 0.05 -0.03 -0.04 1.64 0.98 3navA1 LEU 163 HG -0.33 0.09 -0.16 -0.04 1.64 1.20 3navA1 LEU 163 HD13 -0.37 0.01 -0.16 -0.04 0.93 0.37 3navA1 LEU 163 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 3navA1 ARG 164 H -0.21 0.59 -0.15 -0.55 8.46 8.14 3navA1 ARG 164 HA 0.14 0.15 0.60 -0.75 4.34 4.48 3navA1 ARG 164 HB2 0.00 0.02 0.19 -0.04 1.90 2.08 3navA1 ARG 164 HB3 0.02 -0.03 -0.07 -0.04 1.80 1.68 3navA1 ARG 164 HG2 0.17 0.05 0.05 -0.04 1.67 1.90 3navA1 ARG 164 HG3 0.38 0.02 0.05 -0.04 1.67 2.08 3navA1 ARG 164 HD2 0.06 -0.07 -0.02 -0.04 3.22 3.15 3navA1 ARG 164 HD3 0.07 0.01 -0.02 -0.04 3.22 3.24 3navA1 ALA 165 H -0.13 0.44 -0.15 -0.55 8.40 8.03 3navA1 ALA 165 HA -0.11 0.02 0.43 -0.75 4.34 3.93 3navA1 ALA 165 HB3 -0.25 0.01 0.12 -0.04 1.41 1.25 3navA1 VAL 166 H -0.22 0.45 -0.14 -0.55 8.24 7.78 3navA1 VAL 166 HA -0.24 -0.07 0.34 -0.75 4.13 3.41 3navA1 VAL 166 HB -0.11 0.13 0.13 -0.04 2.12 2.23 3navA1 VAL 166 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 3navA1 VAL 166 HG23 -0.17 0.00 -0.04 -0.04 0.95 0.70 3navA1 ALA 167 H -0.03 0.43 -0.23 -0.55 8.40 8.03 3navA1 ALA 167 HA 0.04 0.05 0.30 -0.75 4.34 3.98 3navA1 ALA 167 HB3 0.09 -0.02 -0.08 -0.04 1.41 1.36 3navA1 GLN 168 H -0.00 0.55 -0.04 -0.55 8.47 8.43 3navA1 GLN 168 HA 0.03 0.09 0.62 -0.75 4.36 4.35 3navA1 GLN 168 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 3navA1 GLN 168 HB3 -0.01 -0.08 0.11 -0.04 2.02 2.00 3navA1 GLN 168 HG2 0.02 0.02 -0.15 -0.04 2.40 2.24 3navA1 GLN 168 HG3 0.02 -0.00 0.04 -0.04 2.39 2.40 3navA1 GLN 168 HE21 0.00 -0.08 -0.03 -0.04 6.97 6.83 3navA1 GLN 168 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 3navA1 LEU 169 H -0.00 0.68 0.03 -0.55 8.37 8.53 3navA1 LEU 169 HA 0.08 0.07 0.60 -0.75 4.35 4.35 3navA1 LEU 169 HB2 0.06 0.04 0.02 -0.04 1.64 1.71 3navA1 LEU 169 HB3 0.22 -0.12 -0.01 -0.04 1.64 1.69 3navA1 LEU 169 HG -0.03 0.02 0.04 -0.04 1.64 1.64 3navA1 LEU 169 HD13 -0.03 -0.06 -0.03 -0.04 0.93 0.76 3navA1 LEU 169 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77 3navA1 GLY 170 H 0.13 0.47 0.14 -0.55 8.43 8.62 3navA1 GLY 170 HA2 0.22 0.02 0.53 -0.51 4.01 4.27 3navA1 GLY 170 HA3 0.24 -0.06 0.40 -0.51 4.01 4.08 3navA1 LYS 171 H 0.01 0.48 0.37 -0.55 8.42 8.72 3navA1 LYS 171 HA 0.05 0.17 0.50 -0.75 4.32 4.29 3navA1 LYS 171 HB2 0.04 -0.07 0.13 -0.04 1.87 1.93 3navA1 LYS 171 HB3 0.06 -0.13 0.15 -0.04 1.79 1.83 3navA1 LYS 171 HG2 0.06 -0.00 0.09 -0.04 1.46 1.56 3navA1 LYS 171 HG3 0.06 0.20 -0.32 -0.04 1.46 1.36 3navA1 LYS 171 HD2 0.05 0.00 -0.04 -0.04 1.69 1.66 3navA1 LYS 171 HD3 0.06 -0.08 0.01 -0.04 1.68 1.62 3navA1 LYS 171 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 3navA1 LYS 171 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.96 3navA1 GLY 172 H 0.08 0.16 0.03 -0.55 8.43 8.16 3navA1 GLY 172 HA2 0.13 -0.12 0.32 -0.51 4.01 3.82 3navA1 GLY 172 HA3 -0.22 0.08 0.14 -0.51 4.01 3.50 3navA1 TYR 173 H -0.35 0.49 0.26 -0.55 8.29 8.14 3navA1 TYR 173 HA 0.00 0.19 0.28 -0.75 4.56 4.28 3navA1 TYR 173 HB2 0.01 0.08 -0.06 -0.04 3.06 3.04 3navA1 TYR 173 HB3 0.16 0.05 -0.25 -0.04 2.98 2.90 3navA1 TYR 173 HD2 -0.35 0.05 -0.50 -0.04 7.15 6.31 3navA1 TYR 173 HE2 0.05 -0.05 -0.28 -0.04 6.85 6.53 3navA1 THR 174 H 0.15 0.81 0.05 -0.55 8.28 8.74 3navA1 THR 174 HA 0.09 0.15 0.93 -0.75 4.39 4.80 3navA1 THR 174 HB 0.07 -0.07 -0.11 -0.04 4.32 4.16 3navA1 THR 174 HG23 0.08 -0.03 -0.18 -0.04 1.22 1.06 3navA1 TYR 175 H 0.24 0.72 0.20 -0.55 8.29 8.89 3navA1 TYR 175 HA 0.18 0.19 0.65 -0.75 4.56 4.83 3navA1 TYR 175 HB2 0.18 0.03 -0.15 -0.04 3.06 3.07 3navA1 TYR 175 HB3 0.07 -0.07 0.00 -0.04 2.98 2.94 3navA1 TYR 175 HD2 0.13 -0.03 -0.45 -0.04 7.15 6.76 3navA1 TYR 175 HE2 0.09 -0.07 -0.22 -0.04 6.85 6.61 3navA1 LEU 176 H -0.05 0.80 0.27 -0.55 8.37 8.85 3navA1 LEU 176 HA 0.10 0.21 0.65 -0.75 4.35 4.55 3navA1 LEU 176 HB2 0.01 0.06 -0.08 -0.04 1.64 1.59 3navA1 LEU 176 HB3 -0.02 -0.12 0.04 -0.04 1.64 1.50 3navA1 LEU 176 HG 0.01 -0.07 -0.15 -0.04 1.64 1.39 3navA1 LEU 176 HD13 0.02 0.07 -0.03 -0.04 0.93 0.95 3navA1 LEU 176 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 3navA1 LEU 177 H 0.14 0.41 0.10 -0.55 8.37 8.48 3navA1 LEU 177 HA 0.25 -0.04 0.72 -0.75 4.35 4.54 3navA1 LEU 177 HB2 0.32 0.02 -0.09 -0.04 1.64 1.85 3navA1 LEU 177 HB3 0.10 0.03 0.03 -0.04 1.64 1.76 3navA1 LEU 177 HG -0.22 -0.02 -0.20 -0.04 1.64 1.17 3navA1 LEU 177 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 3navA1 LEU 177 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.70 3navA1 SER 178 H 0.11 0.19 0.15 -0.55 8.46 8.37 3navA1 SER 178 HA -0.01 0.13 0.81 -0.75 4.49 4.66 3navA1 SER 178 HB2 0.02 0.05 -0.03 -0.04 3.95 3.96 3navA1 SER 178 HB3 0.05 -0.02 0.14 -0.04 3.93 4.07 3navA1 ARG 179 H -0.10 0.18 -0.03 -0.55 8.46 7.96 3navA1 ARG 179 HA 0.01 0.13 0.70 -0.75 4.34 4.43 3navA1 ARG 179 HB2 -0.13 0.02 0.16 -0.04 1.90 1.91 3navA1 ARG 179 HB3 -0.13 0.02 0.13 -0.04 1.80 1.78 3navA1 ARG 179 HG2 -1.22 -0.02 -0.11 -0.04 1.67 0.28 3navA1 ARG 179 HG3 -0.39 -0.01 -0.07 -0.04 1.67 1.17 3navA1 ARG 179 HD2 -0.37 -0.00 -0.03 -0.04 3.22 2.78 3navA1 ARG 179 HD3 -0.21 0.02 0.01 -0.04 3.22 3.01 3navA1 ALA 180 H 0.08 0.50 -0.46 -0.55 8.40 7.97 3navA1 ALA 180 HA 0.06 0.07 0.20 -0.75 4.34 3.92 3navA1 ALA 180 HB3 0.02 0.08 0.00 -0.04 1.41 1.47 3navA1 ALA 189 HA 0.01 0.00 0.31 -0.75 4.34 3.91 3navA1 ALA 189 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 3navA1 ASN 190 H 0.00 0.20 0.14 -0.55 8.53 8.32 3navA1 ASN 190 HA 0.07 0.10 0.68 -0.75 4.76 4.85 3navA1 ASN 190 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 3navA1 ASN 190 HB3 0.13 0.02 0.03 -0.04 2.79 2.93 3navA1 ASN 190 HD21 0.07 0.01 -0.02 -0.04 7.03 7.05 3navA1 ASN 190 HD22 0.14 0.05 -0.00 -0.04 7.74 7.89 3navA1 MET 191 H -0.00 0.19 -0.14 -0.55 8.47 7.97 3navA1 MET 191 HA -0.01 0.05 0.28 -0.75 4.52 4.09 3navA1 PRO 192 HA 0.03 0.06 0.44 -0.51 4.44 4.47 3navA1 PRO 192 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 3navA1 PRO 192 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 3navA1 PRO 192 HG2 0.01 0.09 -0.05 -0.04 2.03 2.04 3navA1 PRO 192 HG3 0.01 0.02 -0.00 -0.04 2.03 2.02 3navA1 PRO 192 HD2 0.03 0.29 -0.33 -0.04 3.68 3.62 3navA1 PRO 192 HD3 0.01 0.07 0.00 -0.04 3.65 3.69 3navA1 VAL 193 H 0.06 0.26 -0.20 -0.55 8.24 7.81 3navA1 VAL 193 HA 0.02 0.02 0.50 -0.75 4.13 3.92 3navA1 VAL 193 HB 0.09 0.15 0.21 -0.04 2.12 2.52 3navA1 VAL 193 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.78 3navA1 VAL 193 HG23 0.03 -0.01 0.06 -0.04 0.95 0.98 3navA1 HIS 194 H 0.24 0.49 0.03 -0.55 8.41 8.63 3navA1 HIS 194 HA 0.00 0.14 0.53 -0.75 4.63 4.55 3navA1 HIS 194 HB2 0.01 0.00 0.13 -0.04 3.26 3.36 3navA1 HIS 194 HB3 0.01 -0.02 -0.04 -0.04 3.20 3.11 3navA1 HIS 194 HD2 0.00 0.06 0.02 -0.04 6.97 7.01 3navA1 HIS 194 HE1 0.00 0.05 0.02 -0.04 7.75 7.77 3navA1 ALA 195 H 0.10 0.70 -0.10 -0.55 8.40 8.56 3navA1 ALA 195 HA 0.06 0.01 0.44 -0.75 4.34 4.09 3navA1 ALA 195 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3navA1 LEU 196 H 0.03 0.43 -0.21 -0.55 8.37 8.07 3navA1 LEU 196 HA 0.02 0.01 0.27 -0.75 4.35 3.89 3navA1 LEU 196 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 3navA1 LEU 196 HB3 0.00 0.06 0.16 -0.04 1.64 1.82 3navA1 LEU 196 HG -0.00 -0.01 -0.16 -0.04 1.64 1.42 3navA1 LEU 196 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.84 3navA1 LEU 196 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.64 3navA1 LEU 197 H -0.01 0.58 -0.04 -0.55 8.37 8.36 3navA1 LEU 197 HA -0.01 -0.01 0.37 -0.75 4.35 3.94 3navA1 LEU 197 HB2 -0.07 0.10 0.14 -0.04 1.64 1.77 3navA1 LEU 197 HB3 -0.05 0.05 -0.04 -0.04 1.64 1.55 3navA1 LEU 197 HG -0.05 0.05 0.04 -0.04 1.64 1.64 3navA1 LEU 197 HD13 -0.14 -0.01 -0.24 -0.04 0.93 0.49 3navA1 LEU 197 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.71 3navA1 GLU 198 H 0.02 0.46 -0.28 -0.55 8.60 8.25 3navA1 GLU 198 HA 0.02 0.04 0.41 -0.75 4.29 4.01 3navA1 GLU 198 HB2 0.04 0.09 0.17 -0.04 2.09 2.35 3navA1 GLU 198 HB3 0.03 -0.08 0.05 -0.04 1.99 1.95 3navA1 GLU 198 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 3navA1 GLU 198 HG3 0.04 0.32 0.14 -0.04 2.34 2.79 3navA1 ARG 199 H 0.05 0.59 -0.07 -0.55 8.46 8.48 3navA1 ARG 199 HA 0.15 -0.04 0.46 -0.75 4.34 4.15 3navA1 ARG 199 HB2 0.07 0.22 0.16 -0.04 1.90 2.31 3navA1 ARG 199 HB3 0.05 0.09 0.13 -0.04 1.80 2.03 3navA1 ARG 199 HG2 0.09 -0.04 -0.08 -0.04 1.67 1.60 3navA1 ARG 199 HG3 0.23 -0.06 0.04 -0.04 1.67 1.84 3navA1 ARG 199 HD2 0.07 -0.03 -0.03 -0.04 3.22 3.19 3navA1 ARG 199 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 3navA1 LEU 200 H 0.05 0.74 -0.10 -0.55 8.37 8.51 3navA1 LEU 200 HA 0.08 -0.04 0.28 -0.75 4.35 3.91 3navA1 LEU 200 HB2 0.02 0.15 0.12 -0.04 1.64 1.89 3navA1 LEU 200 HB3 0.03 0.03 -0.09 -0.04 1.64 1.56 3navA1 LEU 200 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 3navA1 LEU 200 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 3navA1 LEU 200 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 3navA1 GLN 201 H 0.05 0.49 -0.21 -0.55 8.47 8.26 3navA1 GLN 201 HA 0.04 0.09 0.50 -0.75 4.36 4.23 3navA1 GLN 201 HB2 0.02 0.11 0.12 -0.04 2.15 2.36 3navA1 GLN 201 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 3navA1 GLN 201 HG2 0.00 -0.01 0.00 -0.04 2.40 2.35 3navA1 GLN 201 HG3 0.00 0.16 0.06 -0.04 2.39 2.57 3navA1 GLN 201 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 3navA1 GLN 201 HE22 -0.02 0.03 -0.12 -0.04 7.69 7.55 3navA1 GLN 202 H 0.08 0.40 -0.19 -0.55 8.47 8.21 3navA1 GLN 202 HA -0.02 0.03 0.47 -0.75 4.36 4.08 3navA1 GLN 202 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.21 3navA1 GLN 202 HB3 0.03 0.07 0.18 -0.04 2.02 2.26 3navA1 GLN 202 HG2 -0.11 -0.08 -0.01 -0.04 2.40 2.16 3navA1 GLN 202 HG3 -0.30 -0.00 -0.18 -0.04 2.39 1.86 3navA1 GLN 202 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.88 3navA1 GLN 202 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 3navA1 PHE 203 H 0.28 0.54 -0.11 -0.55 8.34 8.50 3navA1 PHE 203 HA -0.01 0.02 0.57 -0.75 4.62 4.45 3navA1 PHE 203 HB2 -0.01 0.08 0.04 -0.04 3.15 3.23 3navA1 PHE 203 HB3 -0.01 0.02 -0.04 -0.04 3.06 2.99 3navA1 PHE 203 HD2 -0.01 0.21 -0.05 -0.04 7.28 7.38 3navA1 PHE 203 HE2 -0.01 -0.04 -0.02 -0.04 7.38 7.26 3navA1 PHE 203 HZ -0.01 -0.12 0.00 -0.04 7.32 7.15 3navA1 ASP 204 H 0.08 0.25 -0.76 -0.55 8.40 7.42 3navA1 ASP 204 HA 0.04 0.06 0.31 -0.75 4.63 4.30 3navA1 ASP 204 HB2 0.02 -0.06 -0.17 -0.04 2.71 2.47 3navA1 ASP 204 HB3 0.05 0.17 0.27 -0.04 2.70 3.15 3navA1 ALA 205 H 0.09 0.49 -0.05 -0.55 8.40 8.37 3navA1 ALA 205 HA 0.05 0.16 0.52 -0.75 4.34 4.32 3navA1 ALA 205 HB3 0.04 -0.05 -0.06 -0.04 1.41 1.29 3navA1 PRO 206 HA 0.05 0.10 0.25 -0.51 4.44 4.33 3navA1 PRO 206 HB2 0.05 -0.16 -0.60 -0.04 2.28 1.54 3navA1 PRO 206 HB3 0.07 -0.05 -0.49 -0.04 2.02 1.50 3navA1 PRO 206 HG2 0.04 0.04 -0.44 -0.04 2.03 1.63 3navA1 PRO 206 HG3 0.05 0.16 -0.40 -0.04 2.03 1.81 3navA1 PRO 206 HD2 0.05 -0.06 -0.10 -0.04 3.68 3.53 3navA1 PRO 206 HD3 0.05 0.30 -0.03 -0.04 3.65 3.93 3navA1 PRO 207 HA -0.11 0.07 0.38 -0.51 4.44 4.27 3navA1 PRO 207 HB2 -0.71 -0.01 -0.02 -0.04 2.28 1.49 3navA1 PRO 207 HB3 -0.43 0.05 0.11 -0.04 2.02 1.70 3navA1 PRO 207 HG2 -0.12 0.05 0.06 -0.04 2.03 1.98 3navA1 PRO 207 HG3 -0.10 0.06 0.07 -0.04 2.03 2.02 3navA1 PRO 207 HD2 0.09 0.16 0.07 -0.04 3.68 3.96 3navA1 PRO 207 HD3 0.03 0.18 0.11 -0.04 3.65 3.93 3navA1 ALA 208 H -0.11 0.14 0.21 -0.55 8.40 8.09 3navA1 ALA 208 HA 0.01 0.22 0.69 -0.75 4.34 4.50 3navA1 ALA 208 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 3navA1 LEU 209 H -0.00 0.66 0.27 -0.55 8.37 8.75 3navA1 LEU 209 HA -0.12 0.28 0.56 -0.75 4.35 4.33 3navA1 LEU 209 HB2 -0.31 -0.06 -0.07 -0.04 1.64 1.16 3navA1 LEU 209 HB3 -0.25 -0.03 -0.34 -0.04 1.64 0.97 3navA1 LEU 209 HG -0.22 0.03 -0.36 -0.04 1.64 1.05 3navA1 LEU 209 HD13 -0.85 -0.00 -0.30 -0.04 0.93 -0.27 3navA1 LEU 209 HD23 -0.04 0.04 -0.30 -0.04 0.89 0.54 3navA1 LEU 210 H -0.09 0.53 0.25 -0.55 8.37 8.51 3navA1 LEU 210 HA -0.09 0.17 0.77 -0.75 4.35 4.45 3navA1 LEU 210 HB2 -0.03 0.05 0.25 -0.04 1.64 1.86 3navA1 LEU 210 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 3navA1 LEU 210 HG -0.04 0.05 0.07 -0.04 1.64 1.67 3navA1 LEU 210 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 3navA1 LEU 210 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 3navA1 GLY 211 H -0.14 0.53 0.39 -0.55 8.43 8.66 3navA1 GLY 211 HA2 -0.23 0.24 0.80 -0.51 4.01 4.30 3navA1 GLY 211 HA3 -0.88 0.00 0.16 -0.51 4.01 2.78 3navA1 PHE 212 H 0.17 0.16 0.20 -0.55 8.34 8.32 3navA1 PHE 212 HA 0.09 0.14 1.01 -0.75 4.62 5.12 3navA1 PHE 212 HB2 0.13 -0.09 0.02 -0.04 3.15 3.17 3navA1 PHE 212 HB3 0.06 0.29 0.05 -0.04 3.06 3.42 3navA1 PHE 212 HD2 0.07 0.05 -0.15 -0.04 7.28 7.21 3navA1 PHE 212 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 3navA1 PHE 212 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 3navA1 GLY 213 H -0.60 0.08 0.19 -0.55 8.43 7.55 3navA1 GLY 213 HA2 -0.19 -0.05 0.32 -0.51 4.01 3.57 3navA1 GLY 213 HA3 -0.02 0.11 0.47 -0.51 4.01 4.06 3navA1 ILE 214 H -0.01 0.10 -0.34 -0.55 8.25 7.45 3navA1 ILE 214 HA 0.05 0.11 0.59 -0.75 4.18 4.18 3navA1 ILE 214 HB 0.07 0.10 0.08 -0.04 1.89 2.09 3navA1 ILE 214 HG12 0.04 -0.08 -0.37 -0.04 1.49 1.04 3navA1 ILE 214 HG13 0.02 0.22 -0.13 -0.04 1.21 1.28 3navA1 ILE 214 HG23 0.09 -0.01 -0.30 -0.04 0.93 0.67 3navA1 ILE 214 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.72 3navA1 SER 215 H 0.07 0.11 0.20 -0.55 8.46 8.30 3navA1 SER 215 HA 0.23 0.14 0.74 -0.75 4.49 4.85 3navA1 SER 215 HB2 0.05 0.01 0.05 -0.04 3.95 4.02 3navA1 SER 215 HB3 0.04 -0.08 -0.22 -0.04 3.93 3.62 3navA1 GLU 216 H 0.07 0.01 0.17 -0.55 8.60 8.30 3navA1 GLU 216 HA 0.12 0.39 1.08 -0.75 4.29 5.13 3navA1 GLU 216 HB2 0.03 -0.15 0.05 -0.04 2.09 1.98 3navA1 GLU 216 HB3 0.04 0.06 0.08 -0.04 1.99 2.12 3navA1 GLU 216 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.26 3navA1 GLU 216 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 3navA1 PRO 217 HA -0.15 0.13 0.39 -0.51 4.44 4.30 3navA1 PRO 217 HB2 -0.05 -0.02 0.06 -0.04 2.28 2.23 3navA1 PRO 217 HB3 -0.12 0.24 0.02 -0.04 2.02 2.11 3navA1 PRO 217 HG2 -0.06 0.07 0.02 -0.04 2.03 2.01 3navA1 PRO 217 HG3 -0.20 0.08 -0.17 -0.04 2.03 1.70 3navA1 PRO 217 HD2 0.02 0.07 0.21 -0.04 3.68 3.95 3navA1 PRO 217 HD3 0.05 0.23 0.18 -0.04 3.65 4.06 3navA1 ALA 218 H -0.01 0.10 -0.19 -0.55 8.40 7.75 3navA1 ALA 218 HA -0.01 0.13 0.37 -0.75 4.34 4.07 3navA1 ALA 218 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3navA1 GLN 219 H 0.01 0.24 -0.30 -0.55 8.47 7.87 3navA1 GLN 219 HA 0.02 0.06 0.41 -0.75 4.36 4.09 3navA1 GLN 219 HB2 0.03 0.04 0.13 -0.04 2.15 2.31 3navA1 GLN 219 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 3navA1 GLN 219 HG2 0.03 0.06 0.04 -0.04 2.40 2.48 3navA1 GLN 219 HG3 0.03 -0.07 0.06 -0.04 2.39 2.36 3navA1 GLN 219 HE21 0.05 0.51 0.20 -0.04 6.97 7.69 3navA1 GLN 219 HE22 0.05 0.00 0.04 -0.04 7.69 7.74 3navA1 VAL 220 H -0.02 0.28 -0.15 -0.55 8.24 7.80 3navA1 VAL 220 HA 0.01 -0.01 0.43 -0.75 4.13 3.81 3navA1 VAL 220 HB -0.08 0.17 0.12 -0.04 2.12 2.29 3navA1 VAL 220 HG13 -0.01 0.07 -0.30 -0.04 0.97 0.69 3navA1 VAL 220 HG23 -0.05 -0.03 -0.10 -0.04 0.95 0.74 3navA1 LYS 221 H -0.03 0.39 -0.02 -0.55 8.42 8.21 3navA1 LYS 221 HA -0.01 0.26 0.50 -0.75 4.32 4.32 3navA1 LYS 221 HB2 -0.02 0.07 0.18 -0.04 1.87 2.05 3navA1 LYS 221 HB3 -0.01 -0.08 0.15 -0.04 1.79 1.81 3navA1 LYS 221 HG2 -0.00 -0.09 -0.16 -0.04 1.46 1.17 3navA1 LYS 221 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 3navA1 LYS 221 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.55 3navA1 LYS 221 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.56 3navA1 LYS 221 HE2 -0.02 0.06 0.08 -0.04 2.99 3.07 3navA1 LYS 221 HE3 -0.01 -0.10 0.03 -0.04 2.99 2.86 3navA1 GLN 222 H 0.00 0.61 -0.13 -0.55 8.47 8.41 3navA1 GLN 222 HA 0.01 0.00 0.40 -0.75 4.36 4.02 3navA1 GLN 222 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 3navA1 GLN 222 HB3 0.02 -0.07 -0.00 -0.04 2.02 1.92 3navA1 GLN 222 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 3navA1 GLN 222 HG3 0.01 0.05 0.07 -0.04 2.39 2.47 3navA1 GLN 222 HE21 0.02 -0.08 -0.08 -0.04 6.97 6.78 3navA1 GLN 222 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 3navA1 ALA 223 H -0.00 0.50 -0.24 -0.55 8.40 8.12 3navA1 ALA 223 HA -0.02 -0.07 0.41 -0.75 4.34 3.92 3navA1 ALA 223 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3navA1 ILE 224 H -0.01 0.48 -0.20 -0.55 8.25 7.97 3navA1 ILE 224 HA -0.03 0.23 0.42 -0.75 4.18 4.05 3navA1 ILE 224 HB -0.01 0.11 0.13 -0.04 1.89 2.08 3navA1 ILE 224 HG12 -0.00 0.03 -0.17 -0.04 1.49 1.31 3navA1 ILE 224 HG13 -0.00 -0.03 -0.05 -0.04 1.21 1.09 3navA1 ILE 224 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.75 3navA1 ILE 224 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 3navA1 GLU 225 H -0.01 0.50 -0.10 -0.55 8.60 8.45 3navA1 GLU 225 HA -0.00 0.07 0.40 -0.75 4.29 4.00 3navA1 GLU 225 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 3navA1 GLU 225 HB3 0.02 -0.09 0.01 -0.04 1.99 1.90 3navA1 GLU 225 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 3navA1 GLU 225 HG3 0.00 0.12 0.00 -0.04 2.34 2.43 3navA1 ALA 226 H -0.03 0.49 -0.15 -0.55 8.40 8.16 3navA1 ALA 226 HA -0.14 -0.02 0.42 -0.75 4.34 3.84 3navA1 ALA 226 HB3 -0.16 -0.02 0.09 -0.04 1.41 1.27 3navA1 GLY 227 H -0.07 0.30 -0.60 -0.55 8.43 7.52 3navA1 GLY 227 HA2 -0.05 0.10 0.23 -0.51 4.01 3.78 3navA1 GLY 227 HA3 -0.09 0.06 0.78 -0.51 4.01 4.25 3navA1 ALA 228 H -0.07 0.35 0.08 -0.55 8.40 8.21 3navA1 ALA 228 HA -0.08 -0.02 0.60 -0.75 4.34 4.08 3navA1 ALA 228 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.33 3navA1 ALA 229 H -0.13 0.40 0.35 -0.55 8.40 8.47 3navA1 ALA 229 HA -0.11 0.17 0.61 -0.75 4.34 4.25 3navA1 ALA 229 HB3 -0.42 0.01 0.07 -0.04 1.41 1.02 3navA1 GLY 230 H -0.07 0.20 -0.05 -0.55 8.43 7.97 3navA1 GLY 230 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 3navA1 GLY 230 HA3 0.03 0.07 0.47 -0.51 4.01 4.06 3navA1 ALA 231 H 0.04 0.66 0.30 -0.55 8.40 8.85 3navA1 ALA 231 HA -0.06 0.13 0.85 -0.75 4.34 4.50 3navA1 ALA 231 HB3 0.05 0.00 -0.00 -0.04 1.41 1.42 3navA1 ILE 232 H -0.09 0.64 0.25 -0.55 8.25 8.49 3navA1 ILE 232 HA -0.14 0.36 1.01 -0.75 4.18 4.65 3navA1 ILE 232 HB -0.18 -0.08 -0.01 -0.04 1.89 1.58 3navA1 ILE 232 HG12 -0.16 0.07 -0.20 -0.04 1.49 1.15 3navA1 ILE 232 HG13 -0.24 -0.06 -0.45 -0.04 1.21 0.42 3navA1 ILE 232 HG23 0.05 -0.01 -0.32 -0.04 0.93 0.61 3navA1 ILE 232 HD13 -0.25 -0.01 -0.25 -0.04 0.88 0.33 3navA1 SER 233 H -0.02 0.56 0.23 -0.55 8.46 8.69 3navA1 SER 233 HA 0.10 0.11 0.90 -0.75 4.49 4.85 3navA1 SER 233 HB2 0.36 0.04 -0.16 -0.04 3.95 4.16 3navA1 SER 233 HB3 0.34 0.01 0.13 -0.04 3.93 4.38 3navA1 GLY 234 H 0.02 0.17 0.13 -0.55 8.43 8.20 3navA1 GLY 234 HA2 0.15 0.19 0.71 -0.51 4.01 4.54 3navA1 GLY 234 HA3 -0.08 -0.03 0.43 -0.51 4.01 3.82 3navA1 SER 235 H -0.05 0.13 0.15 -0.55 8.46 8.15 3navA1 SER 235 HA 0.02 -0.00 0.24 -0.75 4.49 4.00 3navA1 SER 235 HB2 -0.06 0.02 0.10 -0.04 3.95 3.97 3navA1 SER 235 HB3 -0.04 0.07 -0.08 -0.04 3.93 3.85 3navA1 ALA 236 H 0.05 0.13 -0.39 -0.55 8.40 7.64 3navA1 ALA 236 HA -0.10 0.04 0.26 -0.75 4.34 3.79 3navA1 ALA 236 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 3navA1 VAL 237 H 0.14 0.29 -0.17 -0.55 8.24 7.95 3navA1 VAL 237 HA 0.04 0.11 0.61 -0.75 4.13 4.14 3navA1 VAL 237 HB 0.16 0.27 0.21 -0.04 2.12 2.71 3navA1 VAL 237 HG13 0.13 -0.01 -0.06 -0.04 0.97 0.98 3navA1 VAL 237 HG23 0.41 -0.02 0.05 -0.04 0.95 1.34 3navA1 VAL 238 H 0.09 0.32 -0.08 -0.55 8.24 8.02 3navA1 VAL 238 HA 0.03 0.08 0.42 -0.75 4.13 3.90 3navA1 VAL 238 HB 0.07 -0.03 -0.00 -0.04 2.12 2.12 3navA1 VAL 238 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 3navA1 VAL 238 HG23 0.18 0.04 -0.01 -0.04 0.95 1.13 3navA1 LYS 239 H -0.02 0.66 -0.12 -0.55 8.42 8.39 3navA1 LYS 239 HA -0.03 -0.04 0.40 -0.75 4.32 3.89 3navA1 LYS 239 HB2 -0.05 0.01 0.09 -0.04 1.87 1.88 3navA1 LYS 239 HB3 -0.10 0.18 0.06 -0.04 1.79 1.89 3navA1 LYS 239 HG2 -0.07 -0.00 -0.02 -0.04 1.46 1.33 3navA1 LYS 239 HG3 -0.07 0.02 -0.08 -0.04 1.46 1.28 3navA1 LYS 239 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.64 3navA1 LYS 239 HD3 -0.04 -0.08 0.03 -0.04 1.68 1.55 3navA1 LYS 239 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 3navA1 LYS 239 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.92 3navA1 ILE 240 H -0.06 0.40 -0.47 -0.55 8.25 7.57 3navA1 ILE 240 HA 0.00 0.01 0.28 -0.75 4.18 3.71 3navA1 ILE 240 HB -0.00 0.20 0.16 -0.04 1.89 2.21 3navA1 ILE 240 HG12 -0.10 -0.06 0.00 -0.04 1.49 1.29 3navA1 ILE 240 HG13 -0.23 0.13 0.10 -0.04 1.21 1.17 3navA1 ILE 240 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.79 3navA1 ILE 240 HD13 -0.25 -0.00 -0.03 -0.04 0.88 0.55 3navA1 ILE 241 H 0.01 0.35 -0.13 -0.55 8.25 7.94 3navA1 ILE 241 HA 0.05 0.02 0.34 -0.75 4.18 3.83 3navA1 ILE 241 HB 0.01 0.11 0.13 -0.04 1.89 2.10 3navA1 ILE 241 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 3navA1 ILE 241 HG13 0.02 0.07 0.07 -0.04 1.21 1.33 3navA1 ILE 241 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 3navA1 ILE 241 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 3navA1 GLU 242 H -0.01 0.43 -0.21 -0.55 8.60 8.27 3navA1 GLU 242 HA -0.02 -0.00 0.29 -0.75 4.29 3.81 3navA1 GLU 242 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 3navA1 GLU 242 HB3 -0.04 0.11 0.10 -0.04 1.99 2.12 3navA1 GLU 242 HG2 -0.04 0.02 -0.12 -0.04 2.34 2.16 3navA1 GLU 242 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 3navA1 THR 243 H -0.07 0.53 -0.23 -0.55 8.28 7.97 3navA1 THR 243 HA -0.16 -0.01 0.37 -0.75 4.39 3.85 3navA1 THR 243 HB -0.25 0.13 0.12 -0.04 4.32 4.28 3navA1 THR 243 HG23 -0.52 -0.03 -0.07 -0.04 1.22 0.56 3navA1 HIS 244 H 0.00 0.48 -0.28 -0.55 8.41 8.07 3navA1 HIS 244 HA -0.01 0.09 0.81 -0.75 4.63 4.76 3navA1 HIS 244 HB2 -0.01 0.13 0.06 -0.04 3.26 3.40 3navA1 HIS 244 HB3 -0.01 -0.09 0.11 -0.04 3.20 3.17 3navA1 HIS 244 HD2 -0.02 0.18 0.01 -0.04 6.97 7.09 3navA1 HIS 244 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 3navA1 LEU 245 H -0.01 0.37 -0.31 -0.55 8.37 7.88 3navA1 LEU 245 HA 0.02 0.07 0.42 -0.75 4.35 4.11 3navA1 LEU 245 HB2 -0.01 0.00 0.07 -0.04 1.64 1.66 3navA1 LEU 245 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.50 3navA1 LEU 245 HG -0.01 0.14 0.11 -0.04 1.64 1.85 3navA1 LEU 245 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 3navA1 LEU 245 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 3navA1 ASP 246 H 0.02 0.11 -0.30 -0.55 8.40 7.68 3navA1 ASP 246 HA 0.01 0.08 0.37 -0.75 4.63 4.33 3navA1 ASP 246 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 3navA1 ASP 246 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 3navA1 ASN 247 H 0.05 0.52 -0.62 -0.55 8.53 7.94 3navA1 ASN 247 HA 0.02 0.21 0.96 -0.75 4.76 5.19 3navA1 ASN 247 HB2 0.04 0.07 -0.25 -0.04 2.88 2.70 3navA1 ASN 247 HB3 0.07 0.01 0.10 -0.04 2.79 2.93 3navA1 ASN 247 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 3navA1 ASN 247 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 3navA1 PRO 248 HA 0.01 0.12 0.39 -0.51 4.44 4.45 3navA1 PRO 248 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 3navA1 PRO 248 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 3navA1 PRO 248 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 3navA1 PRO 248 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 3navA1 PRO 248 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 3navA1 PRO 248 HD3 0.01 0.31 -0.15 -0.04 3.65 3.78 3navA1 ALA 249 H -0.01 0.15 -0.17 -0.55 8.40 7.82 3navA1 ALA 249 HA -0.02 0.10 0.45 -0.75 4.34 4.12 3navA1 ALA 249 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3navA1 LYS 250 H -0.04 0.20 -0.20 -0.55 8.42 7.82 3navA1 LYS 250 HA -0.10 0.08 0.69 -0.75 4.32 4.24 3navA1 LYS 250 HB2 -0.07 -0.03 0.09 -0.04 1.87 1.82 3navA1 LYS 250 HB3 -0.25 0.09 -0.02 -0.04 1.79 1.57 3navA1 LYS 250 HG2 -0.22 -0.06 0.11 -0.04 1.46 1.25 3navA1 LYS 250 HG3 -0.09 0.00 0.02 -0.04 1.46 1.36 3navA1 LYS 250 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 3navA1 LYS 250 HD3 -0.20 0.03 -0.03 -0.04 1.68 1.43 3navA1 LYS 250 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.81 3navA1 LYS 250 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 3navA1 GLN 251 H -0.04 0.49 -0.08 -0.55 8.47 8.29 3navA1 GLN 251 HA -0.04 0.06 0.48 -0.75 4.36 4.11 3navA1 GLN 251 HB2 0.00 0.23 0.18 -0.04 2.15 2.52 3navA1 GLN 251 HB3 0.01 -0.05 -0.08 -0.04 2.02 1.86 3navA1 GLN 251 HG2 0.07 -0.04 -0.01 -0.04 2.40 2.38 3navA1 GLN 251 HG3 0.08 0.21 -0.02 -0.04 2.39 2.62 3navA1 GLN 251 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.86 3navA1 GLN 251 HE22 0.05 0.27 -0.26 -0.04 7.69 7.70 3navA1 LEU 252 H -0.03 0.36 -0.24 -0.55 8.37 7.91 3navA1 LEU 252 HA -0.00 0.05 0.26 -0.75 4.35 3.91 3navA1 LEU 252 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 3navA1 LEU 252 HB3 -0.00 0.01 0.01 -0.04 1.64 1.61 3navA1 LEU 252 HG -0.01 0.21 0.09 -0.04 1.64 1.89 3navA1 LEU 252 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3navA1 LEU 252 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.68 3navA1 THR 253 H -0.05 0.37 -0.07 -0.55 8.28 7.98 3navA1 THR 253 HA -0.01 0.06 0.38 -0.75 4.39 4.06 3navA1 THR 253 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 3navA1 THR 253 HG23 -0.03 0.09 0.09 -0.04 1.22 1.33 3navA1 GLU 254 H -0.10 0.59 -0.21 -0.55 8.60 8.33 3navA1 GLU 254 HA -0.01 0.00 0.51 -0.75 4.29 4.04 3navA1 GLU 254 HB2 -0.14 0.15 0.16 -0.04 2.09 2.22 3navA1 GLU 254 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.92 3navA1 GLU 254 HG2 -0.24 0.04 0.07 -0.04 2.34 2.17 3navA1 GLU 254 HG3 -0.43 -0.03 0.00 -0.04 2.34 1.85 3navA1 LEU 255 H 0.01 0.72 -0.05 -0.55 8.37 8.50 3navA1 LEU 255 HA 0.14 -0.04 0.51 -0.75 4.35 4.21 3navA1 LEU 255 HB2 0.04 0.11 0.11 -0.04 1.64 1.85 3navA1 LEU 255 HB3 0.08 -0.03 -0.04 -0.04 1.64 1.61 3navA1 LEU 255 HG 0.04 0.03 0.03 -0.04 1.64 1.70 3navA1 LEU 255 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.78 3navA1 LEU 255 HD23 0.08 -0.02 0.03 -0.04 0.89 0.95 3navA1 ALA 256 H 0.03 0.64 -0.16 -0.55 8.40 8.36 3navA1 ALA 256 HA 0.04 0.09 0.48 -0.75 4.34 4.20 3navA1 ALA 256 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3navA1 ASN 257 H 0.04 0.57 -0.09 -0.55 8.53 8.51 3navA1 ASN 257 HA 0.02 0.03 0.37 -0.75 4.76 4.42 3navA1 ASN 257 HB2 0.05 0.06 0.21 -0.04 2.88 3.16 3navA1 ASN 257 HB3 0.04 -0.07 0.04 -0.04 2.79 2.76 3navA1 ASN 257 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.91 3navA1 ASN 257 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 3navA1 PHE 258 H 0.18 0.65 -0.08 -0.55 8.34 8.55 3navA1 PHE 258 HA -0.03 -0.02 0.42 -0.75 4.62 4.24 3navA1 PHE 258 HB2 0.01 -0.01 0.11 -0.04 3.15 3.21 3navA1 PHE 258 HB3 0.03 0.10 0.14 -0.04 3.06 3.28 3navA1 PHE 258 HD2 0.04 0.02 -0.03 -0.04 7.28 7.26 3navA1 PHE 258 HE2 0.07 0.02 -0.06 -0.04 7.38 7.37 3navA1 PHE 258 HZ 0.04 -0.06 -0.10 -0.04 7.32 7.16 3navA1 THR 259 H 0.09 0.55 -0.23 -0.55 8.28 8.14 3navA1 THR 259 HA -0.18 -0.07 0.34 -0.75 4.39 3.73 3navA1 THR 259 HB 0.06 0.16 0.15 -0.04 4.32 4.65 3navA1 THR 259 HG23 0.18 0.04 -0.23 -0.04 1.22 1.17 3navA1 GLN 260 H -0.04 0.57 -0.11 -0.55 8.47 8.34 3navA1 GLN 260 HA -0.06 0.17 0.47 -0.75 4.36 4.19 3navA1 GLN 260 HB2 -0.03 0.06 0.21 -0.04 2.15 2.34 3navA1 GLN 260 HB3 -0.04 -0.10 0.03 -0.04 2.02 1.88 3navA1 GLN 260 HG2 -0.02 0.01 0.10 -0.04 2.40 2.45 3navA1 GLN 260 HG3 -0.01 0.14 0.16 -0.04 2.39 2.64 3navA1 GLN 260 HE21 -0.00 -0.10 -0.04 -0.04 6.97 6.79 3navA1 GLN 260 HE22 0.00 0.08 0.03 -0.04 7.69 7.76 3navA1 ALA 261 H -0.13 0.53 -0.12 -0.55 8.40 8.14 3navA1 ALA 261 HA -0.11 0.02 0.46 -0.75 4.34 3.96 3navA1 ALA 261 HB3 -0.10 -0.00 0.12 -0.04 1.41 1.37 3navA1 MET 262 H -0.58 0.69 -0.06 -0.55 8.47 7.98 3navA1 MET 262 HA -0.46 -0.09 0.45 -0.75 4.52 3.66 3navA1 MET 262 HB2 -1.69 0.14 0.04 -0.04 2.15 0.59 3navA1 MET 262 HB3 -1.49 -0.08 -0.07 -0.04 2.03 0.35 3navA1 MET 262 HG2 -1.36 0.25 0.04 -0.04 2.63 1.52 3navA1 MET 262 HG3 -1.42 -0.07 -0.14 -0.04 2.56 0.88 3navA1 MET 262 HE3 0.01 -0.04 -0.42 -0.04 2.10 1.60 3navA1 LYS 263 H -0.33 0.64 -0.20 -0.55 8.42 7.98 3navA1 LYS 263 HA -0.09 0.00 0.42 -0.75 4.32 3.90 3navA1 LYS 263 HB2 0.02 0.00 0.03 -0.04 1.87 1.89 3navA1 LYS 263 HB3 -0.07 0.09 0.16 -0.04 1.79 1.93 3navA1 LYS 263 HG2 0.01 0.07 0.06 -0.04 1.46 1.56 3navA1 LYS 263 HG3 -0.01 -0.06 -0.20 -0.04 1.46 1.15 3navA1 LYS 263 HD2 0.04 -0.11 0.15 -0.04 1.69 1.73 3navA1 LYS 263 HD3 0.08 0.09 0.14 -0.04 1.68 1.96 3navA1 LYS 263 HE2 0.03 0.03 0.03 -0.04 2.99 3.03 3navA1 LYS 263 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3navA1 LYS 264 H -0.13 0.58 -0.11 -0.55 8.42 8.20 3navA1 LYS 264 HA -0.05 0.04 0.49 -0.75 4.32 4.05 3navA1 LYS 264 HB2 -0.06 0.06 0.16 -0.04 1.87 1.99 3navA1 LYS 264 HB3 -0.08 0.08 0.17 -0.04 1.79 1.91 3navA1 LYS 264 HG2 -0.04 -0.03 -0.13 -0.04 1.46 1.22 3navA1 LYS 264 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 3navA1 LYS 264 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 3navA1 LYS 264 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.58 3navA1 LYS 264 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3navA1 LYS 264 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 3navA1 ALA 265 H -0.13 0.35 -0.34 -0.55 8.40 7.73 3navA1 ALA 265 HA -0.05 0.04 0.45 -0.75 4.34 4.02 3navA1 ALA 265 HB3 -0.09 -0.04 0.10 -0.04 1.41 1.33 3navA1 THR 266 H -0.05 0.44 -0.58 -0.55 8.28 7.54 3navA1 THR 266 HA -0.01 0.03 0.65 -0.75 4.39 4.31 3navA1 THR 266 HB 0.03 -0.18 0.01 -0.04 4.32 4.14 3navA1 THR 266 HG23 0.03 -0.03 -0.23 -0.04 1.22 0.95 3navA1 LYS 267 H -0.02 0.35 -0.28 -0.55 8.42 7.92 3navA1 LYS 267 HA 0.00 0.25 0.78 -0.75 4.32 4.59 3navA1 LYS 267 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 3navA1 LYS 267 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.80 3navA1 LYS 267 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.43 3navA1 LYS 267 HG3 -0.01 0.08 -0.00 -0.04 1.46 1.48 3navA1 LYS 267 HD2 -0.02 -0.04 0.11 -0.04 1.69 1.70 3navA1 LYS 267 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.60 3navA1 LYS 267 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3navA1 LYS 267 HE3 -0.01 0.08 -0.05 -0.04 2.99 2.97 3navA1 ILE 268 H 0.00 0.40 0.20 -0.55 8.25 8.31 3navA1 ILE 268 HA 0.00 0.05 0.24 -0.75 4.18 3.71 3navA1 ILE 268 HB -0.00 0.05 0.17 -0.04 1.89 2.07 3navA1 ILE 268 HG12 -0.01 -0.05 -0.35 -0.04 1.49 1.04 3navA1 ILE 268 HG13 -0.01 0.15 -0.28 -0.04 1.21 1.04 3navA1 ILE 268 HG23 -0.00 -0.02 0.04 -0.04 0.93 0.91 3navA1 ILE 268 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.78