============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 10 0.900 2.553 24.873 -47.675 -99.200 -91.000 TYR 18 0.840 -11.754 13.441 -56.370 -99.200 -91.000 TRP 26 1.040 -10.458 18.457 -48.499 -99.200 -91.000 TRP6 26 1.020 -11.314 16.658 -47.232 -99.200 -91.000 PHE 31 1.000 -9.165 22.849 -34.936 -99.200 -91.000 HIS 32 0.900 -13.926 22.226 -36.432 -99.200 -91.000 TYR 36 0.840 -5.264 21.187 -38.843 -99.200 -91.000 TYR 50 0.840 -7.239 2.689 -37.819 -99.200 -91.000 PHE 53 1.000 -7.633 13.309 -45.645 -99.200 -91.000 PHE 59 1.000 -19.323 0.156 -44.245 -99.200 -91.000 TRP 60 1.040 -14.714 4.053 -45.941 -99.200 -91.000 TRP6 60 1.020 -15.369 4.286 -48.195 -99.200 -91.000 PHE 66 1.000 -15.228 -4.946 -39.467 -99.200 -91.000 TYR 103 0.840 -15.746 8.847 -43.769 -99.200 -91.000 TRP 104 1.040 -13.746 13.348 -43.926 -99.200 -91.000 TRP6 104 1.020 -13.833 12.571 -46.160 -99.200 -91.000 TYR 107 0.840 -18.649 20.279 -46.376 -99.200 -91.000 TRP 118 1.040 -11.732 27.064 -41.399 -99.200 -91.000 TRP6 118 1.020 -10.929 25.925 -39.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nheA1 THR 1 HA 0.02 -0.04 0.18 -0.75 4.39 3.79 1nheA1 THR 1 HB 0.02 -0.06 0.05 -0.04 4.32 4.29 1nheA1 THR 1 HG23 0.02 0.00 -0.21 -0.04 1.22 0.98 1nheA1 GLU 2 H 0.03 0.10 0.07 -0.55 8.60 8.25 1nheA1 GLU 2 HA 0.05 0.09 0.54 -0.75 4.29 4.22 1nheA1 GLU 2 HB2 0.04 -0.08 0.20 -0.04 2.09 2.21 1nheA1 GLU 2 HB3 0.06 0.12 0.04 -0.04 1.99 2.17 1nheA1 GLU 2 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 1nheA1 GLU 2 HG3 0.03 -0.05 0.02 -0.04 2.34 2.29 1nheA1 LEU 3 H 0.07 0.58 0.37 -0.55 8.37 8.85 1nheA1 LEU 3 HA 0.00 0.05 0.56 -0.75 4.35 4.21 1nheA1 LEU 3 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 1nheA1 LEU 3 HB3 -0.07 -0.24 0.20 -0.04 1.64 1.49 1nheA1 LEU 3 HG 0.01 0.21 0.17 -0.04 1.64 1.99 1nheA1 LEU 3 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.80 1nheA1 LEU 3 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 1nheA1 THR 4 H -0.12 0.05 0.23 -0.55 8.28 7.89 1nheA1 THR 4 HA 0.02 0.34 0.87 -0.75 4.39 4.87 1nheA1 THR 4 HB -0.04 -0.05 0.12 -0.04 4.32 4.31 1nheA1 THR 4 HG23 0.02 0.06 -0.14 -0.04 1.22 1.11 1nheA1 LYS 5 H -0.07 0.26 0.14 -0.55 8.42 8.18 1nheA1 LYS 5 HA -0.59 0.10 0.33 -0.75 4.32 3.41 1nheA1 LYS 5 HB2 0.15 0.08 0.14 -0.04 1.87 2.19 1nheA1 LYS 5 HB3 -0.02 -0.07 0.14 -0.04 1.79 1.80 1nheA1 LYS 5 HG2 0.03 -0.07 -0.25 -0.04 1.46 1.12 1nheA1 LYS 5 HG3 0.20 -0.02 0.03 -0.04 1.46 1.62 1nheA1 LYS 5 HD2 0.19 0.33 -0.20 -0.04 1.69 1.97 1nheA1 LYS 5 HD3 0.20 -0.03 -0.02 -0.04 1.68 1.79 1nheA1 LYS 5 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 1nheA1 LYS 5 HE3 -0.00 -0.17 -0.08 -0.04 2.99 2.69 1nheA1 CYS 6 H -0.13 0.12 -0.11 -0.55 8.50 7.83 1nheA1 CYS 6 HA -0.23 0.09 0.41 -0.75 4.58 4.10 1nheA1 CYS 6 HB2 -0.15 -0.02 0.06 -0.04 2.97 2.81 1nheA1 CYS 6 HB3 -0.35 0.10 -0.06 -0.04 2.97 2.63 1nheA1 LYS 7 H -0.17 0.07 -0.18 -0.55 8.42 7.59 1nheA1 LYS 7 HA -0.06 0.09 0.45 -0.75 4.32 4.04 1nheA1 LYS 7 HB2 -0.11 -0.16 0.24 -0.04 1.87 1.79 1nheA1 LYS 7 HB3 -0.05 0.06 0.06 -0.04 1.79 1.81 1nheA1 LYS 7 HG2 -0.02 0.06 0.06 -0.04 1.46 1.52 1nheA1 LYS 7 HG3 -0.06 -0.04 0.06 -0.04 1.46 1.37 1nheA1 LYS 7 HD2 -0.04 -0.06 0.07 -0.04 1.69 1.63 1nheA1 LYS 7 HD3 -0.03 0.04 0.07 -0.04 1.68 1.72 1nheA1 LYS 7 HE2 -0.00 0.09 0.00 -0.04 2.99 3.04 1nheA1 LYS 7 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1nheA1 VAL 8 H -0.25 0.66 -0.07 -0.55 8.24 8.02 1nheA1 VAL 8 HA -0.13 -0.00 0.36 -0.75 4.13 3.61 1nheA1 VAL 8 HB -0.40 0.21 0.15 -0.04 2.12 2.04 1nheA1 VAL 8 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.60 1nheA1 VAL 8 HG23 -0.37 -0.01 -0.04 -0.04 0.95 0.49 1nheA1 SER 9 H -0.14 0.56 -0.06 -0.55 8.46 8.27 1nheA1 SER 9 HA -0.00 0.00 0.42 -0.75 4.49 4.16 1nheA1 SER 9 HB2 -0.10 0.06 0.10 -0.04 3.95 3.97 1nheA1 SER 9 HB3 0.03 -0.07 0.11 -0.04 3.93 3.96 1nheA1 HIS 10 H -0.02 0.41 -0.40 -0.55 8.41 7.85 1nheA1 HIS 10 HA -0.02 0.08 0.76 -0.75 4.63 4.70 1nheA1 HIS 10 HB2 -0.03 0.09 0.26 -0.04 3.26 3.54 1nheA1 HIS 10 HB3 -0.02 -0.06 0.05 -0.04 3.20 3.13 1nheA1 HIS 10 HD2 -0.02 -0.05 -0.04 -0.04 6.97 6.81 1nheA1 HIS 10 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 1nheA1 ALA 11 H 0.03 0.63 0.10 -0.55 8.40 8.62 1nheA1 ALA 11 HA 0.01 0.07 0.53 -0.75 4.34 4.20 1nheA1 ALA 11 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.46 1nheA1 ILE 12 H -0.01 0.26 -0.52 -0.55 8.25 7.43 1nheA1 ILE 12 HA -0.06 0.12 0.76 -0.75 4.18 4.26 1nheA1 ILE 12 HB -0.05 0.17 0.06 -0.04 1.89 2.03 1nheA1 ILE 12 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 1nheA1 ILE 12 HG13 -0.19 -0.05 -0.09 -0.04 1.21 0.83 1nheA1 ILE 12 HG23 -0.19 -0.04 -0.06 -0.04 0.93 0.60 1nheA1 ILE 12 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 1nheA1 LYS 13 H 0.01 0.33 -0.30 -0.55 8.42 7.90 1nheA1 LYS 13 HA 0.03 0.02 0.35 -0.75 4.32 3.97 1nheA1 LYS 13 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.90 1nheA1 LYS 13 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1nheA1 LYS 13 HG2 0.04 0.23 0.24 -0.04 1.46 1.93 1nheA1 LYS 13 HG3 -0.00 -0.04 0.12 -0.04 1.46 1.50 1nheA1 LYS 13 HD2 0.04 -0.06 0.09 -0.04 1.69 1.72 1nheA1 LYS 13 HD3 0.05 -0.08 0.15 -0.04 1.68 1.77 1nheA1 LYS 13 HE2 0.19 0.29 0.15 -0.04 2.99 3.57 1nheA1 LYS 13 HE3 0.10 -0.06 0.08 -0.04 2.99 3.06 1nheA1 ASP 14 H -0.02 0.10 -0.39 -0.55 8.40 7.55 1nheA1 ASP 14 HA -0.00 0.09 0.38 -0.75 4.63 4.34 1nheA1 ASP 14 HB2 -0.05 0.00 -0.01 -0.04 2.71 2.61 1nheA1 ASP 14 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 1nheA1 ILE 15 H -0.06 0.65 -0.22 -0.55 8.25 8.08 1nheA1 ILE 15 HA -0.07 0.17 0.80 -0.75 4.18 4.32 1nheA1 ILE 15 HB -0.23 -0.06 0.00 -0.04 1.89 1.56 1nheA1 ILE 15 HG12 -0.03 -0.00 0.05 -0.04 1.49 1.47 1nheA1 ILE 15 HG13 -0.28 0.02 0.05 -0.04 1.21 0.96 1nheA1 ILE 15 HG23 -0.35 0.05 -0.19 -0.04 0.93 0.40 1nheA1 ILE 15 HD13 -0.66 -0.02 -0.06 -0.04 0.88 0.10 1nheA1 ASP 16 H 0.04 0.37 -0.12 -0.55 8.40 8.15 1nheA1 ASP 16 HA 0.19 -0.04 0.30 -0.75 4.63 4.33 1nheA1 ASP 16 HB2 0.08 -0.01 0.14 -0.04 2.71 2.88 1nheA1 ASP 16 HB3 0.07 0.14 0.19 -0.04 2.70 3.05 1nheA1 GLY 17 H 0.16 0.58 0.33 -0.55 8.43 8.95 1nheA1 GLY 17 HA2 0.07 -0.06 0.19 -0.51 4.01 3.69 1nheA1 GLY 17 HA3 0.08 0.08 0.56 -0.51 4.01 4.22 1nheA1 TYR 18 H 0.24 0.36 -0.63 -0.55 8.29 7.71 1nheA1 TYR 18 HA 0.03 -0.06 0.35 -0.75 4.56 4.13 1nheA1 TYR 18 HB2 0.04 0.08 0.05 -0.04 3.06 3.18 1nheA1 TYR 18 HB3 0.09 0.06 0.09 -0.04 2.98 3.17 1nheA1 TYR 18 HD2 0.04 -0.01 -0.12 -0.04 7.15 7.02 1nheA1 TYR 18 HE2 0.02 -0.02 0.02 -0.04 6.85 6.83 1nheA1 GLN 19 H -0.39 0.11 0.21 -0.55 8.47 7.86 1nheA1 GLN 19 HA -0.16 0.03 0.36 -0.75 4.36 3.84 1nheA1 GLN 19 HB2 0.06 -0.05 -0.30 -0.04 2.15 1.82 1nheA1 GLN 19 HB3 0.08 0.06 0.18 -0.04 2.02 2.29 1nheA1 GLN 19 HG2 0.07 -0.02 -0.03 -0.04 2.40 2.37 1nheA1 GLN 19 HG3 -0.02 -0.03 0.14 -0.04 2.39 2.45 1nheA1 GLN 19 HE21 -0.05 0.02 0.01 -0.04 6.97 6.92 1nheA1 GLN 19 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 1nheA1 GLY 20 H -0.03 0.44 -0.09 -0.55 8.43 8.20 1nheA1 GLY 20 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.78 1nheA1 GLY 20 HA3 -0.03 0.03 0.38 -0.51 4.01 3.88 1nheA1 ILE 21 H 0.00 0.42 -0.68 -0.55 8.25 7.44 1nheA1 ILE 21 HA -0.14 0.01 0.56 -0.75 4.18 3.85 1nheA1 ILE 21 HB 0.02 0.09 -0.02 -0.04 1.89 1.94 1nheA1 ILE 21 HG12 -0.11 0.21 -0.06 -0.04 1.49 1.49 1nheA1 ILE 21 HG13 -0.41 -0.07 -0.01 -0.04 1.21 0.68 1nheA1 ILE 21 HG23 -1.13 0.02 -0.10 -0.04 0.93 -0.32 1nheA1 ILE 21 HD13 -0.42 -0.03 -0.09 -0.04 0.88 0.31 1nheA1 SER 22 H -0.05 0.09 0.20 -0.55 8.46 8.15 1nheA1 SER 22 HA 0.09 0.16 0.71 -0.75 4.49 4.69 1nheA1 SER 22 HB2 0.06 -0.02 0.18 -0.04 3.95 4.14 1nheA1 SER 22 HB3 0.04 0.19 0.11 -0.04 3.93 4.23 1nheA1 LEU 23 H 0.12 0.23 0.15 -0.55 8.37 8.33 1nheA1 LEU 23 HA 0.29 0.16 0.51 -0.75 4.35 4.56 1nheA1 LEU 23 HB2 0.11 0.01 0.10 -0.04 1.64 1.81 1nheA1 LEU 23 HB3 0.12 0.04 0.08 -0.04 1.64 1.84 1nheA1 LEU 23 HG 0.11 -0.02 0.04 -0.04 1.64 1.73 1nheA1 LEU 23 HD13 0.07 0.02 0.06 -0.04 0.93 1.04 1nheA1 LEU 23 HD23 0.10 0.03 -0.16 -0.04 0.89 0.81 1nheA1 LEU 24 H 0.09 0.03 -0.21 -0.55 8.37 7.73 1nheA1 LEU 24 HA 0.18 0.22 0.38 -0.75 4.35 4.38 1nheA1 LEU 24 HB2 0.08 -0.09 0.06 -0.04 1.64 1.64 1nheA1 LEU 24 HB3 0.18 0.12 -0.06 -0.04 1.64 1.84 1nheA1 LEU 24 HG 0.09 -0.08 -0.01 -0.04 1.64 1.60 1nheA1 LEU 24 HD13 0.08 0.00 -0.14 -0.04 0.93 0.83 1nheA1 LEU 24 HD23 0.13 0.06 -0.14 -0.04 0.89 0.90 1nheA1 GLU 25 H 0.00 0.01 -0.15 -0.55 8.60 7.92 1nheA1 GLU 25 HA -0.16 0.16 0.34 -0.75 4.29 3.87 1nheA1 GLU 25 HB2 -0.20 0.00 0.09 -0.04 2.09 1.95 1nheA1 GLU 25 HB3 -0.09 0.08 0.03 -0.04 1.99 1.98 1nheA1 GLU 25 HG2 0.02 0.23 0.05 -0.04 2.34 2.59 1nheA1 GLU 25 HG3 0.00 -0.15 0.05 -0.04 2.34 2.21 1nheA1 TRP 26 H 0.08 0.16 -0.53 -0.55 7.97 7.13 1nheA1 TRP 26 HA -0.16 0.09 0.46 -0.75 4.62 4.25 1nheA1 TRP 26 HB2 -0.05 -0.01 0.08 -0.04 3.23 3.21 1nheA1 TRP 26 HB3 -0.07 0.00 -0.12 -0.04 3.23 3.00 1nheA1 TRP 26 HD1 -0.04 -0.01 -0.35 -0.04 7.22 6.78 1nheA1 TRP 26 HE1 -0.10 0.13 -0.14 -0.04 10.20 10.06 1nheA1 TRP 26 HE3 -0.27 -0.09 0.02 -0.04 7.59 7.21 1nheA1 TRP 26 HZ2 -0.47 0.03 -0.09 -0.04 7.44 6.87 1nheA1 TRP 26 HZ3 -1.08 0.02 -0.07 -0.04 7.13 5.96 1nheA1 TRP 26 HH2 -2.69 0.01 -0.06 -0.04 7.19 4.40 1nheA1 ALA 27 H 0.14 0.48 -0.16 -0.55 8.40 8.32 1nheA1 ALA 27 HA 0.24 -0.03 0.35 -0.75 4.34 4.15 1nheA1 ALA 27 HB3 0.27 0.03 0.14 -0.04 1.41 1.80 1nheA1 CYS 28 H -0.46 0.44 -0.31 -0.55 8.50 7.63 1nheA1 CYS 28 HA -2.89 0.04 0.37 -0.75 4.58 1.34 1nheA1 CYS 28 HB2 -2.28 0.01 0.06 -0.04 2.97 0.72 1nheA1 CYS 28 HB3 -0.66 0.05 0.09 -0.04 2.97 2.41 1nheA1 VAL 29 H -0.25 0.54 -0.20 -0.55 8.24 7.79 1nheA1 VAL 29 HA -0.02 0.00 0.28 -0.75 4.13 3.64 1nheA1 VAL 29 HB -0.11 0.06 0.18 -0.04 2.12 2.21 1nheA1 VAL 29 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.68 1nheA1 VAL 29 HG23 -0.17 0.03 0.01 -0.04 0.95 0.78 1nheA1 LEU 30 H 0.07 0.88 -0.08 -0.55 8.37 8.69 1nheA1 LEU 30 HA 0.03 0.08 0.42 -0.75 4.35 4.13 1nheA1 LEU 30 HB2 0.24 0.04 0.07 -0.04 1.64 1.94 1nheA1 LEU 30 HB3 0.06 -0.10 -0.00 -0.04 1.64 1.56 1nheA1 LEU 30 HG 0.22 0.26 0.02 -0.04 1.64 2.10 1nheA1 LEU 30 HD13 -0.44 -0.04 -0.15 -0.04 0.93 0.26 1nheA1 LEU 30 HD23 -0.30 0.02 -0.15 -0.04 0.89 0.42 1nheA1 PHE 31 H -0.09 0.67 -0.20 -0.55 8.34 8.16 1nheA1 PHE 31 HA -1.01 -0.12 0.29 -0.75 4.62 3.02 1nheA1 PHE 31 HB2 -0.36 -0.02 0.09 -0.04 3.15 2.82 1nheA1 PHE 31 HB3 -0.49 0.19 0.13 -0.04 3.06 2.85 1nheA1 PHE 31 HD2 -0.80 0.01 -0.11 -0.04 7.28 6.34 1nheA1 PHE 31 HE2 -0.10 0.00 -0.04 -0.04 7.38 7.21 1nheA1 PHE 31 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.20 1nheA1 HIS 32 H -0.12 0.44 -0.25 -0.55 8.41 7.93 1nheA1 HIS 32 HA -0.30 0.10 0.59 -0.75 4.63 4.26 1nheA1 HIS 32 HB2 -0.02 0.04 0.04 -0.04 3.26 3.28 1nheA1 HIS 32 HB3 -0.02 -0.04 0.02 -0.04 3.20 3.12 1nheA1 HIS 32 HD2 0.13 -0.01 -0.01 -0.04 6.97 7.03 1nheA1 HIS 32 HE1 0.56 0.00 -0.02 -0.04 7.75 8.25 1nheA1 THR 33 H -0.03 0.37 -0.22 -0.55 8.28 7.85 1nheA1 THR 33 HA 0.06 0.04 0.56 -0.75 4.39 4.30 1nheA1 THR 33 HB 0.13 -0.02 0.14 -0.04 4.32 4.53 1nheA1 THR 33 HG23 0.29 0.00 -0.30 -0.04 1.22 1.17 1nheA1 SER 34 H -0.12 0.70 0.19 -0.55 8.46 8.68 1nheA1 SER 34 HA -0.06 0.28 1.02 -0.75 4.49 4.98 1nheA1 SER 34 HB2 -0.01 -0.04 -0.00 -0.04 3.95 3.86 1nheA1 SER 34 HB3 0.02 0.20 -0.15 -0.04 3.93 3.95 1nheA1 GLY 35 H -0.38 0.40 0.17 -0.55 8.43 8.07 1nheA1 GLY 35 HA2 -0.68 0.16 0.38 -0.51 4.01 3.36 1nheA1 GLY 35 HA3 -0.26 0.10 0.56 -0.51 4.01 3.90 1nheA1 TYR 36 H -0.13 0.10 -0.27 -0.55 8.29 7.44 1nheA1 TYR 36 HA -0.06 -0.01 0.12 -0.75 4.56 3.87 1nheA1 TYR 36 HB2 0.03 0.43 0.12 -0.04 3.06 3.60 1nheA1 TYR 36 HB3 0.00 -0.17 -0.02 -0.04 2.98 2.75 1nheA1 TYR 36 HD2 0.07 0.09 -0.18 -0.04 7.15 7.09 1nheA1 TYR 36 HE2 0.15 0.00 -0.01 -0.04 6.85 6.95 1nheA1 ASP 37 H 0.01 0.29 -0.56 -0.55 8.40 7.59 1nheA1 ASP 37 HA 0.05 0.27 0.92 -0.75 4.63 5.12 1nheA1 ASP 37 HB2 0.01 0.08 -0.12 -0.04 2.71 2.64 1nheA1 ASP 37 HB3 -0.00 0.10 0.10 -0.04 2.70 2.85 1nheA1 THR 38 H 0.03 0.51 0.14 -0.55 8.28 8.42 1nheA1 THR 38 HA 0.04 -0.21 0.31 -0.75 4.39 3.77 1nheA1 THR 38 HB 0.04 0.17 0.08 -0.04 4.32 4.57 1nheA1 THR 38 HG23 0.01 -0.01 0.07 -0.04 1.22 1.26 1nheA1 GLN 39 H 0.03 0.08 -0.63 -0.55 8.47 7.40 1nheA1 GLN 39 HA 0.06 0.21 1.03 -0.75 4.36 4.91 1nheA1 GLN 39 HB2 0.02 -0.04 -0.03 -0.04 2.15 2.07 1nheA1 GLN 39 HB3 0.04 -0.08 0.16 -0.04 2.02 2.10 1nheA1 GLN 39 HG2 0.04 0.31 -0.08 -0.04 2.40 2.63 1nheA1 GLN 39 HG3 0.03 0.20 -0.11 -0.04 2.39 2.47 1nheA1 GLN 39 HE21 0.02 -0.10 0.00 -0.04 6.97 6.85 1nheA1 GLN 39 HE22 0.03 0.13 0.03 -0.04 7.69 7.84 1nheA1 ALA 40 H 0.03 0.64 -0.15 -0.55 8.40 8.38 1nheA1 ALA 40 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1nheA1 ALA 40 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1nheA1 VAL 41 H -0.05 0.19 0.12 -0.55 8.24 7.95 1nheA1 VAL 41 HA -0.22 0.30 0.85 -0.75 4.13 4.30 1nheA1 VAL 41 HB -0.07 -0.01 0.14 -0.04 2.12 2.14 1nheA1 VAL 41 HG13 -0.23 -0.04 -0.15 -0.04 0.97 0.50 1nheA1 VAL 41 HG23 -0.07 0.05 -0.22 -0.04 0.95 0.67 1nheA1 VAL 42 H -0.16 0.40 0.17 -0.55 8.24 8.10 1nheA1 VAL 42 HA -0.08 0.21 1.13 -0.75 4.13 4.64 1nheA1 VAL 42 HB -0.06 -0.06 0.07 -0.04 2.12 2.03 1nheA1 VAL 42 HG13 -0.05 0.05 -0.12 -0.04 0.97 0.81 1nheA1 VAL 42 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.74 1nheA1 ASN 43 H -0.07 0.19 0.19 -0.55 8.53 8.30 1nheA1 ASN 43 HA -0.09 0.05 0.76 -0.75 4.76 4.73 1nheA1 ASN 43 HB2 -0.05 0.02 0.16 -0.04 2.88 2.96 1nheA1 ASN 43 HB3 -0.05 0.05 -0.03 -0.04 2.79 2.72 1nheA1 ASN 43 HD21 -0.05 -0.03 -0.09 -0.04 7.03 6.83 1nheA1 ASN 43 HD22 -0.06 0.05 -0.05 -0.04 7.74 7.64 1nheA1 ASP 44 H -0.07 0.41 0.22 -0.55 8.40 8.42 1nheA1 ASP 44 HA -0.05 0.23 0.83 -0.75 4.63 4.89 1nheA1 ASP 44 HB2 -0.06 0.03 -0.02 -0.04 2.71 2.63 1nheA1 ASP 44 HB3 -0.06 -0.33 0.19 -0.04 2.70 2.46 1nheA1 ASN 45 H -0.07 0.15 0.04 -0.55 8.53 8.10 1nheA1 ASN 45 HA -0.04 0.17 0.77 -0.75 4.76 4.90 1nheA1 ASN 45 HB2 -0.04 -0.02 0.14 -0.04 2.88 2.92 1nheA1 ASN 45 HB3 -0.03 0.03 0.08 -0.04 2.79 2.82 1nheA1 ASN 45 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.94 1nheA1 ASN 45 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.59 1nheA1 GLY 46 H -0.06 0.20 0.04 -0.55 8.43 8.07 1nheA1 GLY 46 HA2 -0.08 0.04 0.32 -0.51 4.01 3.78 1nheA1 GLY 46 HA3 -0.09 0.14 0.45 -0.51 4.01 3.99 1nheA1 SER 47 H -0.12 0.08 -0.26 -0.55 8.46 7.61 1nheA1 SER 47 HA -0.28 0.16 0.63 -0.75 4.49 4.24 1nheA1 SER 47 HB2 -0.22 -0.18 0.10 -0.04 3.95 3.61 1nheA1 SER 47 HB3 -0.31 0.18 -0.17 -0.04 3.93 3.59 1nheA1 THR 48 H -0.04 0.11 0.19 -0.55 8.28 7.99 1nheA1 THR 48 HA -0.11 0.29 0.97 -0.75 4.39 4.78 1nheA1 THR 48 HB 0.04 -0.09 -0.01 -0.04 4.32 4.22 1nheA1 THR 48 HG23 -0.45 0.05 -0.23 -0.04 1.22 0.55 1nheA1 GLU 49 H -0.16 0.60 0.22 -0.55 8.60 8.72 1nheA1 GLU 49 HA 0.13 0.21 0.69 -0.75 4.29 4.57 1nheA1 GLU 49 HB2 -0.02 0.02 -0.02 -0.04 2.09 2.03 1nheA1 GLU 49 HB3 0.07 0.14 -0.32 -0.04 1.99 1.84 1nheA1 GLU 49 HG2 0.02 -0.17 -0.40 -0.04 2.34 1.74 1nheA1 GLU 49 HG3 -0.04 0.10 -0.10 -0.04 2.34 2.26 1nheA1 TYR 50 H 0.30 0.58 0.11 -0.55 8.29 8.73 1nheA1 TYR 50 HA 0.06 0.39 1.29 -0.75 4.56 5.54 1nheA1 TYR 50 HB2 0.08 -0.05 0.03 -0.04 3.06 3.08 1nheA1 TYR 50 HB3 0.06 0.10 -0.18 -0.04 2.98 2.92 1nheA1 TYR 50 HD2 0.05 0.16 -0.17 -0.04 7.15 7.15 1nheA1 TYR 50 HE2 0.02 -0.03 -0.13 -0.04 6.85 6.67 1nheA1 GLY 51 H 0.12 0.62 0.15 -0.55 8.43 8.77 1nheA1 GLY 51 HA2 0.10 0.25 0.26 -0.51 4.01 4.11 1nheA1 GLY 51 HA3 0.16 0.14 0.55 -0.51 4.01 4.34 1nheA1 LEU 52 H 0.08 0.24 0.13 -0.55 8.37 8.27 1nheA1 LEU 52 HA -0.01 0.03 0.15 -0.75 4.35 3.77 1nheA1 LEU 52 HB2 -0.04 0.03 -0.02 -0.04 1.64 1.57 1nheA1 LEU 52 HB3 -0.10 -0.02 0.04 -0.04 1.64 1.51 1nheA1 LEU 52 HG -0.54 0.03 -0.26 -0.04 1.64 0.82 1nheA1 LEU 52 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 1nheA1 LEU 52 HD23 -0.30 0.00 -0.10 -0.04 0.89 0.45 1nheA1 PHE 53 H 0.30 0.10 -0.26 -0.55 8.34 7.93 1nheA1 PHE 53 HA 0.34 0.14 0.52 -0.75 4.62 4.87 1nheA1 PHE 53 HB2 0.18 -0.01 -0.05 -0.04 3.15 3.23 1nheA1 PHE 53 HB3 0.57 0.01 -0.06 -0.04 3.06 3.54 1nheA1 PHE 53 HD2 -0.08 -0.00 -0.08 -0.04 7.28 7.08 1nheA1 PHE 53 HE2 -1.17 -0.01 -0.14 -0.04 7.38 6.01 1nheA1 PHE 53 HZ -0.65 -0.00 -0.10 -0.04 7.32 6.53 1nheA1 GLN 54 H 0.24 0.32 -0.65 -0.55 8.47 7.83 1nheA1 GLN 54 HA 0.16 -0.03 -0.12 -0.75 4.36 3.61 1nheA1 GLN 54 HB2 0.20 0.12 -0.27 -0.04 2.15 2.16 1nheA1 GLN 54 HB3 0.08 -0.12 0.01 -0.04 2.02 1.95 1nheA1 GLN 54 HG2 0.10 0.07 -0.44 -0.04 2.40 2.10 1nheA1 GLN 54 HG3 0.06 0.16 -0.17 -0.04 2.39 2.40 1nheA1 GLN 54 HE21 0.00 0.02 -0.47 -0.04 6.97 6.48 1nheA1 GLN 54 HE22 0.07 0.89 -0.22 -0.04 7.69 8.40 1nheA1 ILE 55 H 0.25 0.44 0.01 -0.55 8.25 8.39 1nheA1 ILE 55 HA 0.06 0.11 0.53 -0.75 4.18 4.12 1nheA1 ILE 55 HB 0.16 0.02 0.07 -0.04 1.89 2.10 1nheA1 ILE 55 HG12 -0.12 0.05 -0.13 -0.04 1.49 1.25 1nheA1 ILE 55 HG13 0.23 -0.05 -0.22 -0.04 1.21 1.13 1nheA1 ILE 55 HG23 0.09 -0.00 -0.20 -0.04 0.93 0.77 1nheA1 ILE 55 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.77 1nheA1 SER 56 H 0.36 0.16 0.19 -0.55 8.46 8.63 1nheA1 SER 56 HA 0.22 0.35 0.73 -0.75 4.49 5.03 1nheA1 SER 56 HB2 0.26 0.19 0.08 -0.04 3.95 4.45 1nheA1 SER 56 HB3 0.48 -0.07 0.15 -0.04 3.93 4.46 1nheA1 ASP 57 H 0.15 0.49 0.35 -0.55 8.40 8.85 1nheA1 ASP 57 HA 0.12 0.07 0.66 -0.75 4.63 4.73 1nheA1 ASP 57 HB2 0.11 0.01 0.16 -0.04 2.71 2.95 1nheA1 ASP 57 HB3 0.25 0.04 0.08 -0.04 2.70 3.02 1nheA1 ARG 58 H -0.08 0.01 -0.18 -0.55 8.46 7.66 1nheA1 ARG 58 HA -0.52 0.15 0.52 -0.75 4.34 3.74 1nheA1 ARG 58 HB2 -0.40 -0.04 0.11 -0.04 1.90 1.53 1nheA1 ARG 58 HB3 -0.51 -0.03 0.07 -0.04 1.80 1.29 1nheA1 ARG 58 HG2 -1.65 0.02 -0.08 -0.04 1.67 -0.08 1nheA1 ARG 58 HG3 -0.57 0.05 0.09 -0.04 1.67 1.19 1nheA1 ARG 58 HD2 -0.30 -0.05 -0.00 -0.04 3.22 2.83 1nheA1 ARG 58 HD3 -0.42 0.03 -0.01 -0.04 3.22 2.78 1nheA1 PHE 59 H -0.12 -0.08 -0.14 -0.55 8.34 7.45 1nheA1 PHE 59 HA -0.22 0.16 0.93 -0.75 4.62 4.74 1nheA1 PHE 59 HB2 -1.30 0.01 -0.03 -0.04 3.15 1.78 1nheA1 PHE 59 HB3 -0.89 0.04 0.04 -0.04 3.06 2.21 1nheA1 PHE 59 HD2 -0.08 -0.01 0.01 -0.04 7.28 7.16 1nheA1 PHE 59 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1nheA1 PHE 59 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 1nheA1 TRP 60 H 0.08 0.16 0.10 -0.55 7.97 7.76 1nheA1 TRP 60 HA 0.04 0.12 0.97 -0.75 4.62 5.00 1nheA1 TRP 60 HB2 -0.00 0.18 0.08 -0.04 3.23 3.45 1nheA1 TRP 60 HB3 -0.05 0.01 0.02 -0.04 3.23 3.18 1nheA1 TRP 60 HD1 0.07 -0.08 0.14 -0.04 7.22 7.31 1nheA1 TRP 60 HE1 0.16 0.06 0.00 -0.04 10.20 10.39 1nheA1 TRP 60 HE3 -0.05 -0.04 -0.07 -0.04 7.59 7.38 1nheA1 TRP 60 HZ2 -0.07 0.05 -0.04 -0.04 7.44 7.35 1nheA1 TRP 60 HZ3 -0.05 0.07 -0.18 -0.04 7.13 6.93 1nheA1 TRP 60 HH2 -0.07 0.06 -0.07 -0.04 7.19 7.07 1nheA1 CYS 61 H 0.15 0.23 0.14 -0.55 8.50 8.47 1nheA1 CYS 61 HA 0.06 0.12 0.69 -0.75 4.58 4.70 1nheA1 CYS 61 HB2 -0.03 0.08 -0.14 -0.04 2.97 2.84 1nheA1 CYS 61 HB3 0.06 0.06 -0.26 -0.04 2.97 2.79 1nheA1 LYS 62 H 0.00 0.64 0.27 -0.55 8.42 8.78 1nheA1 LYS 62 HA 0.04 0.23 0.74 -0.75 4.32 4.57 1nheA1 LYS 62 HB2 -0.00 0.09 -0.00 -0.04 1.87 1.92 1nheA1 LYS 62 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 1nheA1 LYS 62 HG2 -0.00 -0.07 -0.32 -0.04 1.46 1.03 1nheA1 LYS 62 HG3 -0.01 0.11 -0.03 -0.04 1.46 1.49 1nheA1 LYS 62 HD2 -0.01 0.07 -0.09 -0.04 1.69 1.62 1nheA1 LYS 62 HD3 -0.01 -0.10 -0.12 -0.04 1.68 1.41 1nheA1 LYS 62 HE2 -0.01 -0.04 -0.11 -0.04 2.99 2.79 1nheA1 LYS 62 HE3 -0.02 0.12 -0.03 -0.04 2.99 3.01 1nheA1 SER 63 H 0.07 0.39 0.20 -0.55 8.46 8.58 1nheA1 SER 63 HA -0.05 0.11 0.95 -0.75 4.49 4.75 1nheA1 SER 63 HB2 0.06 0.02 0.10 -0.04 3.95 4.08 1nheA1 SER 63 HB3 0.01 0.07 -0.04 -0.04 3.93 3.92 1nheA1 SER 64 H 0.03 0.16 0.12 -0.55 8.46 8.22 1nheA1 SER 64 HA 0.02 0.13 0.32 -0.75 4.49 4.21 1nheA1 SER 64 HB2 0.04 -0.01 0.06 -0.04 3.95 4.00 1nheA1 SER 64 HB3 0.03 0.08 0.07 -0.04 3.93 4.07 1nheA1 GLU 65 H 0.09 -0.08 -0.42 -0.55 8.60 7.65 1nheA1 GLU 65 HA 0.07 0.23 0.73 -0.75 4.29 4.57 1nheA1 GLU 65 HB2 0.10 -0.04 -0.05 -0.04 2.09 2.05 1nheA1 GLU 65 HB3 0.08 0.06 0.05 -0.04 1.99 2.14 1nheA1 GLU 65 HG2 0.05 0.07 -0.04 -0.04 2.34 2.37 1nheA1 GLU 65 HG3 0.06 -0.07 -0.17 -0.04 2.34 2.13 1nheA1 PHE 66 H 0.17 0.10 -0.25 -0.55 8.34 7.81 1nheA1 PHE 66 HA -0.01 0.26 0.94 -0.75 4.62 5.05 1nheA1 PHE 66 HB2 -0.00 -0.10 -0.02 -0.04 3.15 2.99 1nheA1 PHE 66 HB3 -0.02 0.01 0.34 -0.04 3.06 3.35 1nheA1 PHE 66 HD2 -0.05 0.17 0.16 -0.04 7.28 7.52 1nheA1 PHE 66 HE2 -0.11 0.14 0.13 -0.04 7.38 7.50 1nheA1 PHE 66 HZ -0.09 0.02 0.05 -0.04 7.32 7.25 1nheA1 PRO 67 HA -0.04 0.07 0.46 -0.51 4.44 4.42 1nheA1 PRO 67 HB2 -0.06 0.03 -0.01 -0.04 2.28 2.20 1nheA1 PRO 67 HB3 -0.03 0.01 0.10 -0.04 2.02 2.05 1nheA1 PRO 67 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 1nheA1 PRO 67 HG3 0.01 0.05 -0.07 -0.04 2.03 1.97 1nheA1 PRO 67 HD2 -0.03 0.14 -0.05 -0.04 3.68 3.69 1nheA1 PRO 67 HD3 0.05 -0.03 -1.00 -0.04 3.65 2.64 1nheA1 GLU 68 H -0.41 -0.02 -0.60 -0.55 8.60 7.03 1nheA1 GLU 68 HA -0.16 0.26 0.90 -0.75 4.29 4.54 1nheA1 GLU 68 HB2 -0.21 0.01 0.08 -0.04 2.09 1.92 1nheA1 GLU 68 HB3 -0.22 -0.01 -0.06 -0.04 1.99 1.66 1nheA1 GLU 68 HG2 -0.88 0.04 -0.23 -0.04 2.34 1.23 1nheA1 GLU 68 HG3 -0.39 0.00 -0.05 -0.04 2.34 1.86 1nheA1 SER 69 H -0.29 0.22 -0.04 -0.55 8.46 7.81 1nheA1 SER 69 HA -0.03 0.09 0.44 -0.75 4.49 4.23 1nheA1 SER 69 HB2 0.50 0.14 0.26 -0.04 3.95 4.81 1nheA1 SER 69 HB3 0.08 -0.00 0.16 -0.04 3.93 4.12 1nheA1 GLU 70 H 0.04 0.16 0.22 -0.55 8.60 8.47 1nheA1 GLU 70 HA -0.04 0.12 0.35 -0.75 4.29 3.96 1nheA1 GLU 70 HB2 -0.05 -0.04 0.16 -0.04 2.09 2.12 1nheA1 GLU 70 HB3 -0.08 0.01 0.03 -0.04 1.99 1.91 1nheA1 GLU 70 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.28 1nheA1 GLU 70 HG3 -0.03 0.04 0.08 -0.04 2.34 2.39 1nheA1 ASN 71 H 0.00 -0.07 -0.90 -0.55 8.53 7.01 1nheA1 ASN 71 HA 0.03 -0.15 -0.39 -0.75 4.76 3.50 1nheA1 ASN 71 HB2 0.00 0.06 -0.33 -0.04 2.88 2.57 1nheA1 ASN 71 HB3 -0.01 0.24 -0.30 -0.04 2.79 2.68 1nheA1 ASN 71 HD21 0.01 -0.13 -0.09 -0.04 7.03 6.77 1nheA1 ASN 71 HD22 -0.00 0.15 -0.06 -0.04 7.74 7.79 1nheA1 ILE 72 H -0.10 0.60 -0.07 -0.55 8.25 8.14 1nheA1 ILE 72 HA -0.02 0.12 0.26 -0.75 4.18 3.78 1nheA1 ILE 72 HB -0.01 -0.09 0.06 -0.04 1.89 1.80 1nheA1 ILE 72 HG12 -0.20 0.01 0.00 -0.04 1.49 1.25 1nheA1 ILE 72 HG13 -0.31 0.13 0.05 -0.04 1.21 1.03 1nheA1 ILE 72 HG23 0.11 -0.00 -0.07 -0.04 0.93 0.92 1nheA1 ILE 72 HD13 -1.03 -0.04 -0.06 -0.04 0.88 -0.28 1nheA1 CYS 73 H 0.17 0.42 -0.14 -0.55 8.50 8.40 1nheA1 CYS 73 HA 0.10 0.13 0.58 -0.75 4.58 4.64 1nheA1 CYS 73 HB2 0.14 0.27 0.12 -0.04 2.97 3.46 1nheA1 CYS 73 HB3 0.06 -0.06 0.01 -0.04 2.97 2.93 1nheA1 GLY 74 H 0.04 0.48 -0.39 -0.55 8.43 8.02 1nheA1 GLY 74 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 1nheA1 GLY 74 HA3 0.01 0.05 0.39 -0.51 4.01 3.96 1nheA1 ILE 75 H 0.02 0.13 -0.00 -0.55 8.25 7.85 1nheA1 ILE 75 HA -0.00 0.19 0.70 -0.75 4.18 4.31 1nheA1 ILE 75 HB -0.01 -0.05 -0.01 -0.04 1.89 1.78 1nheA1 ILE 75 HG12 0.03 -0.03 -0.19 -0.04 1.49 1.26 1nheA1 ILE 75 HG13 -0.01 -0.07 -0.68 -0.04 1.21 0.41 1nheA1 ILE 75 HG23 0.01 0.08 -0.36 -0.04 0.93 0.61 1nheA1 ILE 75 HD13 0.01 0.01 -0.23 -0.04 0.88 0.63 1nheA1 SER 76 H -0.02 0.18 0.11 -0.55 8.46 8.18 1nheA1 SER 76 HA -0.04 0.27 0.68 -0.75 4.49 4.65 1nheA1 SER 76 HB2 -0.02 0.10 0.10 -0.04 3.95 4.08 1nheA1 SER 76 HB3 -0.03 -0.05 0.15 -0.04 3.93 3.96 1nheA1 CYS 77 H -0.15 0.76 0.19 -0.55 8.50 8.75 1nheA1 CYS 77 HA -0.23 0.08 0.20 -0.75 4.58 3.89 1nheA1 CYS 77 HB2 -0.69 -0.07 0.01 -0.04 2.97 2.17 1nheA1 CYS 77 HB3 -1.82 0.05 -0.11 -0.04 2.97 1.05 1nheA1 ASP 78 H -0.16 0.09 -0.26 -0.55 8.40 7.52 1nheA1 ASP 78 HA -0.02 0.11 0.30 -0.75 4.63 4.27 1nheA1 ASP 78 HB2 -0.02 -0.00 -0.02 -0.04 2.71 2.62 1nheA1 ASP 78 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 1nheA1 LYS 79 H -0.04 0.43 -0.38 -0.55 8.42 7.87 1nheA1 LYS 79 HA 0.01 0.04 0.46 -0.75 4.32 4.08 1nheA1 LYS 79 HB2 -0.02 0.17 0.10 -0.04 1.87 2.08 1nheA1 LYS 79 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 1nheA1 LYS 79 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1nheA1 LYS 79 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1nheA1 LYS 79 HD2 -0.01 -0.10 -0.07 -0.04 1.69 1.47 1nheA1 LYS 79 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1nheA1 LYS 79 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1nheA1 LYS 79 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1nheA1 LEU 80 H -0.01 0.61 -0.54 -0.55 8.37 7.88 1nheA1 LEU 80 HA 0.06 0.07 0.72 -0.75 4.35 4.45 1nheA1 LEU 80 HB2 0.07 0.25 0.03 -0.04 1.64 1.95 1nheA1 LEU 80 HB3 0.14 -0.05 -0.00 -0.04 1.64 1.69 1nheA1 LEU 80 HG 0.01 -0.03 -0.24 -0.04 1.64 1.33 1nheA1 LEU 80 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1nheA1 LEU 80 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 1nheA1 LEU 81 H 0.06 0.37 -0.22 -0.55 8.37 8.03 1nheA1 LEU 81 HA 0.10 0.48 1.04 -0.75 4.35 5.21 1nheA1 LEU 81 HB2 0.08 0.06 0.12 -0.04 1.64 1.86 1nheA1 LEU 81 HB3 0.09 -0.01 0.20 -0.04 1.64 1.87 1nheA1 LEU 81 HG 0.24 -0.07 -0.14 -0.04 1.64 1.63 1nheA1 LEU 81 HD13 0.24 -0.03 -0.03 -0.04 0.93 1.07 1nheA1 LEU 81 HD23 0.19 0.06 -0.08 -0.04 0.89 1.02 1nheA1 ASP 82 H 0.04 0.06 -0.25 -0.55 8.40 7.70 1nheA1 ASP 82 HA 0.03 0.20 0.69 -0.75 4.63 4.80 1nheA1 ASP 82 HB2 0.02 -0.15 0.21 -0.04 2.71 2.74 1nheA1 ASP 82 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 1nheA1 ASP 83 H 0.02 0.10 0.11 -0.55 8.40 8.08 1nheA1 ASP 83 HA 0.02 0.29 0.86 -0.75 4.63 5.04 1nheA1 ASP 83 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 1nheA1 ASP 83 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 1nheA1 GLU 84 H 0.02 0.13 -0.15 -0.55 8.60 8.05 1nheA1 GLU 84 HA 0.01 0.13 0.84 -0.75 4.29 4.52 1nheA1 GLU 84 HB2 0.01 0.02 0.17 -0.04 2.09 2.24 1nheA1 GLU 84 HB3 0.00 -0.07 0.06 -0.04 1.99 1.95 1nheA1 GLU 84 HG2 0.00 0.04 0.08 -0.04 2.34 2.42 1nheA1 GLU 84 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1nheA1 LEU 85 H 0.01 0.24 0.12 -0.55 8.37 8.20 1nheA1 LEU 85 HA 0.05 0.19 0.67 -0.75 4.35 4.50 1nheA1 LEU 85 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1nheA1 LEU 85 HB3 0.05 0.01 0.00 -0.04 1.64 1.66 1nheA1 LEU 85 HG 0.05 -0.04 -0.04 -0.04 1.64 1.58 1nheA1 LEU 85 HD13 0.03 0.07 -0.38 -0.04 0.93 0.60 1nheA1 LEU 85 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 1nheA1 ASP 86 H -0.00 0.12 -0.05 -0.55 8.40 7.92 1nheA1 ASP 86 HA -0.03 0.11 0.36 -0.75 4.63 4.31 1nheA1 ASP 86 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.70 1nheA1 ASP 86 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 1nheA1 ASP 87 H -0.01 0.17 -0.22 -0.55 8.40 7.79 1nheA1 ASP 87 HA -0.04 0.12 0.53 -0.75 4.63 4.48 1nheA1 ASP 87 HB2 -0.01 0.05 -0.00 -0.04 2.71 2.71 1nheA1 ASP 87 HB3 -0.01 0.02 0.05 -0.04 2.70 2.71 1nheA1 ASP 88 H 0.01 0.19 -0.28 -0.55 8.40 7.77 1nheA1 ASP 88 HA -0.01 0.06 0.44 -0.75 4.63 4.36 1nheA1 ASP 88 HB2 0.17 0.10 0.10 -0.04 2.71 3.04 1nheA1 ASP 88 HB3 0.28 -0.07 0.06 -0.04 2.70 2.93 1nheA1 ILE 89 H -0.07 0.66 -0.08 -0.55 8.25 8.21 1nheA1 ILE 89 HA -0.53 0.04 0.43 -0.75 4.18 3.37 1nheA1 ILE 89 HB -0.11 0.13 0.11 -0.04 1.89 1.97 1nheA1 ILE 89 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 1nheA1 ILE 89 HG13 0.01 0.14 -0.07 -0.04 1.21 1.25 1nheA1 ILE 89 HG23 -0.22 -0.01 -0.18 -0.04 0.93 0.48 1nheA1 ILE 89 HD13 -0.05 0.00 -0.03 -0.04 0.88 0.76 1nheA1 ALA 90 H -0.13 0.46 -0.14 -0.55 8.40 8.04 1nheA1 ALA 90 HA -0.17 0.05 0.37 -0.75 4.34 3.83 1nheA1 ALA 90 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 1nheA1 CYS 91 H -0.15 0.40 -0.35 -0.55 8.50 7.85 1nheA1 CYS 91 HA -0.07 0.10 0.47 -0.75 4.58 4.32 1nheA1 CYS 91 HB2 -0.04 0.10 0.08 -0.04 2.97 3.07 1nheA1 CYS 91 HB3 -0.12 0.07 0.10 -0.04 2.97 2.99 1nheA1 ALA 92 H -0.38 0.48 -0.25 -0.55 8.40 7.70 1nheA1 ALA 92 HA -0.15 -0.01 0.36 -0.75 4.34 3.78 1nheA1 ALA 92 HB3 -0.90 0.04 0.09 -0.04 1.41 0.60 1nheA1 LYS 93 H -0.32 0.56 -0.30 -0.55 8.42 7.81 1nheA1 LYS 93 HA -0.37 -0.02 0.32 -0.75 4.32 3.50 1nheA1 LYS 93 HB2 -0.30 0.19 0.16 -0.04 1.87 1.89 1nheA1 LYS 93 HB3 -0.48 -0.05 -0.00 -0.04 1.79 1.22 1nheA1 LYS 93 HG2 -1.06 -0.05 0.04 -0.04 1.46 0.35 1nheA1 LYS 93 HG3 -0.44 0.10 0.03 -0.04 1.46 1.10 1nheA1 LYS 93 HD2 -0.27 -0.03 -0.06 -0.04 1.69 1.29 1nheA1 LYS 93 HD3 -0.40 -0.02 0.00 -0.04 1.68 1.22 1nheA1 LYS 93 HE2 -0.41 -0.05 0.03 -0.04 2.99 2.53 1nheA1 LYS 93 HE3 -0.25 0.01 -0.03 -0.04 2.99 2.69 1nheA1 LYS 94 H -0.13 0.34 -0.47 -0.55 8.42 7.61 1nheA1 LYS 94 HA 0.04 0.04 0.53 -0.75 4.32 4.18 1nheA1 LYS 94 HB2 -0.00 0.11 0.16 -0.04 1.87 2.10 1nheA1 LYS 94 HB3 0.15 -0.06 -0.07 -0.04 1.79 1.77 1nheA1 LYS 94 HG2 0.06 -0.05 0.02 -0.04 1.46 1.46 1nheA1 LYS 94 HG3 0.00 0.06 0.02 -0.04 1.46 1.50 1nheA1 LYS 94 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 1nheA1 LYS 94 HD3 0.12 0.01 -0.06 -0.04 1.68 1.71 1nheA1 LYS 94 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.93 1nheA1 LYS 94 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1nheA1 ILE 95 H -0.28 0.53 -0.06 -0.55 8.25 7.88 1nheA1 ILE 95 HA -0.77 -0.01 0.41 -0.75 4.18 3.06 1nheA1 ILE 95 HB -0.29 0.16 0.16 -0.04 1.89 1.88 1nheA1 ILE 95 HG12 -3.05 -0.07 0.01 -0.04 1.49 -1.66 1nheA1 ILE 95 HG13 -0.95 0.23 0.04 -0.04 1.21 0.49 1nheA1 ILE 95 HG23 -1.14 -0.01 -0.12 -0.04 0.93 -0.39 1nheA1 ILE 95 HD13 -1.58 -0.03 -0.04 -0.04 0.88 -0.82 1nheA1 LEU 96 H 0.11 0.60 -0.22 -0.55 8.37 8.31 1nheA1 LEU 96 HA 0.24 -0.08 0.27 -0.75 4.35 4.03 1nheA1 LEU 96 HB2 0.36 0.13 0.09 -0.04 1.64 2.18 1nheA1 LEU 96 HB3 0.29 -0.03 -0.06 -0.04 1.64 1.80 1nheA1 LEU 96 HG 0.35 0.08 -0.08 -0.04 1.64 1.95 1nheA1 LEU 96 HD13 0.39 0.01 -0.12 -0.04 0.93 1.17 1nheA1 LEU 96 HD23 0.19 -0.02 -0.11 -0.04 0.89 0.91 1nheA1 ALA 97 H 0.21 0.44 -0.13 -0.55 8.40 8.38 1nheA1 ALA 97 HA 0.09 -0.00 0.39 -0.75 4.34 4.06 1nheA1 ALA 97 HB3 0.17 0.01 0.11 -0.04 1.41 1.65 1nheA1 ILE 98 H 0.11 0.46 -0.19 -0.55 8.25 8.07 1nheA1 ILE 98 HA 0.09 0.10 0.69 -0.75 4.18 4.31 1nheA1 ILE 98 HB 0.28 0.06 0.11 -0.04 1.89 2.30 1nheA1 ILE 98 HG12 0.11 -0.03 -0.01 -0.04 1.49 1.52 1nheA1 ILE 98 HG13 0.13 -0.03 -0.02 -0.04 1.21 1.25 1nheA1 ILE 98 HG23 0.20 -0.02 -0.14 -0.04 0.93 0.92 1nheA1 ILE 98 HD13 0.22 -0.02 -0.04 -0.04 0.88 1.00 1nheA1 LYS 99 H 0.09 0.60 0.13 -0.55 8.42 8.68 1nheA1 LYS 99 HA 0.10 0.18 1.00 -0.75 4.32 4.85 1nheA1 LYS 99 HB2 0.25 -0.07 -0.03 -0.04 1.87 1.98 1nheA1 LYS 99 HB3 0.06 0.05 0.11 -0.04 1.79 1.97 1nheA1 LYS 99 HG2 0.14 0.01 -0.11 -0.04 1.46 1.46 1nheA1 LYS 99 HG3 0.13 -0.01 0.07 -0.04 1.46 1.62 1nheA1 LYS 99 HD2 0.34 -0.03 -0.01 -0.04 1.69 1.95 1nheA1 LYS 99 HD3 0.32 -0.04 -0.00 -0.04 1.68 1.91 1nheA1 LYS 99 HE2 0.28 -0.04 0.01 -0.04 2.99 3.20 1nheA1 LYS 99 HE3 0.16 0.03 -0.08 -0.04 2.99 3.07 1nheA1 GLY 100 H 0.10 0.33 0.20 -0.55 8.43 8.51 1nheA1 GLY 100 HA2 0.10 0.15 0.49 -0.51 4.01 4.24 1nheA1 GLY 100 HA3 0.08 0.10 0.63 -0.51 4.01 4.31 1nheA1 ILE 101 H 0.02 0.22 0.15 -0.55 8.25 8.09 1nheA1 ILE 101 HA 0.30 0.03 0.26 -0.75 4.18 4.01 1nheA1 ILE 101 HB -0.32 0.07 0.14 -0.04 1.89 1.74 1nheA1 ILE 101 HG12 -1.72 0.02 -0.01 -0.04 1.49 -0.26 1nheA1 ILE 101 HG13 -0.69 -0.02 0.09 -0.04 1.21 0.55 1nheA1 ILE 101 HG23 -0.32 0.01 -0.13 -0.04 0.93 0.45 1nheA1 ILE 101 HD13 -0.93 0.00 0.02 -0.04 0.88 -0.07 1nheA1 ASP 102 H 0.11 0.18 -0.62 -0.55 8.40 7.52 1nheA1 ASP 102 HA 0.16 0.14 0.44 -0.75 4.63 4.62 1nheA1 ASP 102 HB2 0.09 0.09 -0.02 -0.04 2.71 2.83 1nheA1 ASP 102 HB3 0.08 0.01 0.06 -0.04 2.70 2.81 1nheA1 TYR 103 H 0.27 0.37 -0.46 -0.55 8.29 7.91 1nheA1 TYR 103 HA -0.09 0.05 0.45 -0.75 4.56 4.21 1nheA1 TYR 103 HB2 -0.31 0.04 0.01 -0.04 3.06 2.76 1nheA1 TYR 103 HB3 -0.69 -0.01 -0.01 -0.04 2.98 2.23 1nheA1 TYR 103 HD2 -1.73 0.01 -0.08 -0.04 7.15 5.30 1nheA1 TYR 103 HE2 -0.37 0.07 -0.02 -0.04 6.85 6.49 1nheA1 TRP 104 H 0.51 0.24 -0.21 -0.55 7.97 7.97 1nheA1 TRP 104 HA -0.08 0.12 0.55 -0.75 4.62 4.46 1nheA1 TRP 104 HB2 0.02 0.17 0.24 -0.04 3.23 3.62 1nheA1 TRP 104 HB3 0.08 -0.10 0.08 -0.04 3.23 3.25 1nheA1 TRP 104 HD1 0.24 0.02 -0.05 -0.04 7.22 7.40 1nheA1 TRP 104 HE1 0.53 0.14 0.03 -0.04 10.20 10.86 1nheA1 TRP 104 HE3 0.11 0.08 0.01 -0.04 7.59 7.75 1nheA1 TRP 104 HZ2 -0.04 -0.05 -0.05 -0.04 7.44 7.26 1nheA1 TRP 104 HZ3 0.07 -0.01 -0.26 -0.04 7.13 6.89 1nheA1 TRP 104 HH2 -0.14 0.06 0.01 -0.04 7.19 7.08 1nheA1 LYS 105 H -0.06 0.35 0.13 -0.55 8.42 8.29 1nheA1 LYS 105 HA 0.07 0.07 0.27 -0.75 4.32 3.98 1nheA1 LYS 105 HB2 -0.02 0.01 0.07 -0.04 1.87 1.88 1nheA1 LYS 105 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.82 1nheA1 LYS 105 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 1nheA1 LYS 105 HG3 -0.11 0.22 0.06 -0.04 1.46 1.59 1nheA1 LYS 105 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.60 1nheA1 LYS 105 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.62 1nheA1 LYS 105 HE2 -0.17 0.08 0.08 -0.04 2.99 2.94 1nheA1 LYS 105 HE3 -0.07 -0.02 0.04 -0.04 2.99 2.90 1nheA1 ALA 106 H 0.15 0.09 -0.52 -0.55 8.40 7.57 1nheA1 ALA 106 HA -0.00 0.12 0.49 -0.75 4.34 4.20 1nheA1 ALA 106 HB3 0.07 0.02 -0.04 -0.04 1.41 1.42 1nheA1 TYR 107 H 0.21 0.55 -0.18 -0.55 8.29 8.32 1nheA1 TYR 107 HA -0.10 -0.01 0.22 -0.75 4.56 3.91 1nheA1 TYR 107 HB2 -0.03 0.07 0.14 -0.04 3.06 3.20 1nheA1 TYR 107 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 1nheA1 TYR 107 HD2 -0.14 -0.02 -0.10 -0.04 7.15 6.85 1nheA1 TYR 107 HE2 -0.15 -0.04 -0.06 -0.04 6.85 6.55 1nheA1 LYS 108 H 0.09 0.16 -0.12 -0.55 8.42 8.00 1nheA1 LYS 108 HA -0.27 0.03 0.35 -0.75 4.32 3.67 1nheA1 LYS 108 HB2 0.03 0.03 0.08 -0.04 1.87 1.97 1nheA1 LYS 108 HB3 -0.03 0.03 -0.06 -0.04 1.79 1.69 1nheA1 LYS 108 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1nheA1 LYS 108 HG3 0.09 -0.03 -0.02 -0.04 1.46 1.45 1nheA1 LYS 108 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1nheA1 LYS 108 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1nheA1 LYS 108 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 1nheA1 LYS 108 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 1nheA1 PRO 109 HA -0.07 0.08 0.52 -0.51 4.44 4.46 1nheA1 PRO 109 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.18 1nheA1 PRO 109 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.99 1nheA1 PRO 109 HG2 -0.06 0.05 0.06 -0.04 2.03 2.04 1nheA1 PRO 109 HG3 -0.03 0.04 0.06 -0.04 2.03 2.07 1nheA1 PRO 109 HD2 -0.01 0.07 -0.19 -0.04 3.68 3.51 1nheA1 PRO 109 HD3 -0.02 0.04 0.06 -0.04 3.65 3.70 1nheA1 MET 110 H -0.13 0.59 -0.14 -0.55 8.47 8.25 1nheA1 MET 110 HA -0.09 0.17 0.92 -0.75 4.52 4.77 1nheA1 MET 110 HB2 -0.25 0.04 -0.09 -0.04 2.15 1.81 1nheA1 MET 110 HB3 -0.41 -0.06 0.06 -0.04 2.03 1.58 1nheA1 MET 110 HG2 -0.21 0.08 0.06 -0.04 2.63 2.52 1nheA1 MET 110 HG3 -0.76 -0.04 -0.01 -0.04 2.56 1.71 1nheA1 MET 110 HE3 -0.15 -0.00 -0.00 -0.04 2.10 1.91 1nheA1 CYS 111 H -0.21 0.55 0.01 -0.55 8.50 8.29 1nheA1 CYS 111 HA -0.07 0.27 1.02 -0.75 4.58 5.04 1nheA1 CYS 111 HB2 -0.29 0.07 0.12 -0.04 2.97 2.83 1nheA1 CYS 111 HB3 -0.21 -0.14 0.15 -0.04 2.97 2.73 1nheA1 SER 112 H -0.15 0.21 -0.20 -0.55 8.46 7.77 1nheA1 SER 112 HA -0.24 0.10 0.63 -0.75 4.49 4.23 1nheA1 SER 112 HB2 -0.11 0.04 0.03 -0.04 3.95 3.88 1nheA1 SER 112 HB3 -0.11 -0.09 0.09 -0.04 3.93 3.78 1nheA1 GLU 113 H -0.02 0.31 -0.17 -0.55 8.60 8.18 1nheA1 GLU 113 HA 0.00 0.10 0.67 -0.75 4.29 4.31 1nheA1 GLU 113 HB2 0.01 -0.10 0.09 -0.04 2.09 2.05 1nheA1 GLU 113 HB3 -0.01 0.07 -0.21 -0.04 1.99 1.80 1nheA1 GLU 113 HG2 -0.00 0.02 -0.10 -0.04 2.34 2.22 1nheA1 GLU 113 HG3 0.03 0.04 -0.35 -0.04 2.34 2.02 1nheA1 LYS 114 H 0.03 0.12 0.10 -0.55 8.42 8.12 1nheA1 LYS 114 HA 0.04 -0.08 0.38 -0.75 4.32 3.90 1nheA1 LYS 114 HB2 0.08 0.23 -0.02 -0.04 1.87 2.12 1nheA1 LYS 114 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1nheA1 LYS 114 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1nheA1 LYS 114 HG3 0.02 -0.06 -0.16 -0.04 1.46 1.22 1nheA1 LYS 114 HD2 0.02 0.07 -0.06 -0.04 1.69 1.68 1nheA1 LYS 114 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1nheA1 LYS 114 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1nheA1 LYS 114 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1nheA1 LEU 115 H 0.09 0.05 -0.01 -0.55 8.37 7.96 1nheA1 LEU 115 HA 0.50 0.30 0.63 -0.75 4.35 5.02 1nheA1 LEU 115 HB2 0.10 -0.02 -0.05 -0.04 1.64 1.63 1nheA1 LEU 115 HB3 0.16 -0.09 -0.07 -0.04 1.64 1.60 1nheA1 LEU 115 HG 0.07 -0.10 -0.40 -0.04 1.64 1.17 1nheA1 LEU 115 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 1nheA1 LEU 115 HD23 0.05 0.12 -0.24 -0.04 0.89 0.78 1nheA1 GLU 116 H 0.06 0.02 0.01 -0.55 8.60 8.14 1nheA1 GLU 116 HA 0.05 0.05 0.28 -0.75 4.29 3.92 1nheA1 GLU 116 HB2 0.02 -0.03 0.12 -0.04 2.09 2.17 1nheA1 GLU 116 HB3 -0.01 0.02 0.04 -0.04 1.99 1.99 1nheA1 GLU 116 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 1nheA1 GLU 116 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.23 1nheA1 GLN 117 H -0.07 0.07 -0.46 -0.55 8.47 7.46 1nheA1 GLN 117 HA -0.14 0.05 0.27 -0.75 4.36 3.78 1nheA1 GLN 117 HB2 -0.36 0.01 0.06 -0.04 2.15 1.81 1nheA1 GLN 117 HB3 -0.22 -0.06 0.03 -0.04 2.02 1.72 1nheA1 GLN 117 HG2 -0.45 0.08 -0.09 -0.04 2.40 1.90 1nheA1 GLN 117 HG3 -1.34 0.03 -0.30 -0.04 2.39 0.73 1nheA1 GLN 117 HE21 -0.11 -0.04 0.02 -0.04 6.97 6.81 1nheA1 GLN 117 HE22 -0.06 0.36 0.11 -0.04 7.69 8.05 1nheA1 TRP 118 H 0.11 0.51 -0.36 -0.55 7.97 7.69 1nheA1 TRP 118 HA 0.00 0.12 0.53 -0.75 4.62 4.52 1nheA1 TRP 118 HB2 0.04 -0.01 0.10 -0.04 3.23 3.31 1nheA1 TRP 118 HB3 0.06 -0.09 0.17 -0.04 3.23 3.33 1nheA1 TRP 118 HD1 0.02 -0.07 0.13 -0.04 7.22 7.25 1nheA1 TRP 118 HE1 0.04 0.19 0.06 -0.04 10.20 10.45 1nheA1 TRP 118 HE3 0.06 -0.06 -0.14 -0.04 7.59 7.41 1nheA1 TRP 118 HZ2 0.21 0.07 -0.00 -0.04 7.44 7.67 1nheA1 TRP 118 HZ3 -0.29 -0.04 -0.05 -0.04 7.13 6.70 1nheA1 TRP 118 HH2 -0.37 0.00 -0.02 -0.04 7.19 6.76 1nheA1 ARG 119 H 0.08 0.39 -0.26 -0.55 8.46 8.12 1nheA1 ARG 119 HA 0.11 -0.01 0.47 -0.75 4.34 4.16 1nheA1 ARG 119 HB2 0.07 -0.05 0.06 -0.04 1.90 1.93 1nheA1 ARG 119 HB3 0.03 0.06 -0.00 -0.04 1.80 1.85 1nheA1 ARG 119 HG2 0.03 0.15 -0.40 -0.04 1.67 1.41 1nheA1 ARG 119 HG3 0.05 -0.12 0.07 -0.04 1.67 1.63 1nheA1 ARG 119 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 1nheA1 ARG 119 HD3 0.03 0.04 -0.04 -0.04 3.22 3.21 1nheA1 CYS 120 H 0.04 0.11 0.14 -0.55 8.50 8.24 1nheA1 CYS 120 HA -0.02 0.09 0.70 -0.75 4.58 4.60 1nheA1 CYS 120 HB2 -0.07 -0.02 0.03 -0.04 2.97 2.87 1nheA1 CYS 120 HB3 -0.03 0.03 0.20 -0.04 2.97 3.13 1nheA1 GLU 121 H -0.02 0.19 0.07 -0.55 8.60 8.29 1nheA1 GLU 121 HA 0.00 0.15 0.57 -0.75 4.29 4.25 1nheA1 GLU 121 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 1nheA1 GLU 121 HB3 -0.01 -0.00 0.17 -0.04 1.99 2.11 1nheA1 GLU 121 HG2 -0.02 0.12 -0.02 -0.04 2.34 2.38 1nheA1 GLU 121 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.27 1nheA1 LYS 122 H 0.00 0.35 -0.64 -0.55 8.42 7.58 1nheA1 LYS 122 HA 0.02 0.17 0.69 -0.75 4.32 4.45 1nheA1 LYS 122 HB2 -0.03 -0.17 -0.15 -0.04 1.87 1.48 1nheA1 LYS 122 HB3 0.02 0.16 -0.10 -0.04 1.79 1.83 1nheA1 LYS 122 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1nheA1 LYS 122 HG3 -0.00 0.17 -0.06 -0.04 1.46 1.53 1nheA1 LYS 122 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1nheA1 LYS 122 HD3 -0.03 -0.08 -0.09 -0.04 1.68 1.43 1nheA1 LYS 122 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1nheA1 LYS 122 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1nheA1 PRO 123 HA 0.07 0.15 0.34 -0.51 4.44 4.50 1nheA1 PRO 123 HB2 0.03 0.02 0.07 -0.04 2.28 2.36 1nheA1 PRO 123 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 1nheA1 PRO 123 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 1nheA1 PRO 123 HG3 0.03 0.06 -0.04 -0.04 2.03 2.04 1nheA1 PRO 123 HD2 0.03 0.10 0.14 -0.04 3.68 3.92 1nheA1 PRO 123 HD3 0.02 0.17 0.09 -0.04 3.65 3.89