============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 24 0.840 -6.795 69.967 21.200 -99.200 -91.000 HIS 28 0.900 -0.866 74.085 10.433 -99.200 -91.000 PHE 35 1.000 8.199 83.500 4.127 -99.200 -91.000 TYR 52 0.840 16.395 85.382 0.635 -99.200 -91.000 PHE 81 1.000 0.211 81.537 19.350 -99.200 -91.000 PHE 86 1.000 8.564 83.423 13.605 -99.200 -91.000 TYR 103 0.840 0.112 90.565 18.953 -99.200 -91.000 TYR 109 0.840 3.443 71.872 27.208 -99.200 -91.000 TYR 137 0.840 -3.055 62.581 0.199 -99.200 -91.000 HIS 138 0.900 6.690 59.096 1.573 -99.200 -91.000 PHE 141 1.000 7.893 56.282 4.571 -99.200 -91.000 TYR 158 0.840 1.633 71.007 -5.082 -99.200 -91.000 PHE 185 1.000 14.853 81.704 23.045 -99.200 -91.000 TYR 186 0.840 11.442 78.386 21.972 -99.200 -91.000 TYR 191 0.840 8.217 78.137 26.738 -99.200 -91.000 TYR 205 0.840 -3.270 64.454 17.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oriA1 MET 1 HA -0.18 -0.11 0.20 -0.75 4.52 3.68 2oriA1 MET 1 HB2 -0.14 0.19 0.12 -0.04 2.15 2.27 2oriA1 MET 1 HB3 -0.13 -0.02 0.15 -0.04 2.03 1.98 2oriA1 MET 1 HG2 -0.20 -0.10 -0.18 -0.04 2.63 2.11 2oriA1 MET 1 HG3 -0.21 0.00 -0.05 -0.04 2.56 2.27 2oriA1 MET 1 HE3 -0.70 0.03 0.06 -0.04 2.10 1.44 2oriA1 ASN 2 H -0.28 0.14 0.13 -0.55 8.53 7.98 2oriA1 ASN 2 HA -1.18 0.05 0.89 -0.75 4.76 3.77 2oriA1 ASN 2 HB2 -0.30 -0.06 0.24 -0.04 2.88 2.73 2oriA1 ASN 2 HB3 -0.53 -0.04 -0.08 -0.04 2.79 2.10 2oriA1 ASN 2 HD21 -0.02 0.00 -0.12 -0.04 7.03 6.85 2oriA1 ASN 2 HD22 -0.06 0.41 -0.34 -0.04 7.74 7.71 2oriA1 LEU 3 H -0.50 0.70 0.38 -0.55 8.37 8.40 2oriA1 LEU 3 HA -0.10 0.26 1.25 -0.75 4.35 5.00 2oriA1 LEU 3 HB2 -0.08 -0.03 0.07 -0.04 1.64 1.56 2oriA1 LEU 3 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.51 2oriA1 LEU 3 HG -0.19 0.05 -0.45 -0.04 1.64 1.01 2oriA1 LEU 3 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.63 2oriA1 LEU 3 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 2oriA1 VAL 4 H 0.00 0.55 0.41 -0.55 8.24 8.65 2oriA1 VAL 4 HA 0.11 0.17 1.03 -0.75 4.13 4.69 2oriA1 VAL 4 HB -0.06 -0.05 0.18 -0.04 2.12 2.16 2oriA1 VAL 4 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.73 2oriA1 VAL 4 HG23 0.12 0.01 -0.09 -0.04 0.95 0.95 2oriA1 LEU 5 H 0.08 0.63 0.29 -0.55 8.37 8.82 2oriA1 LEU 5 HA 0.02 0.25 0.96 -0.75 4.35 4.83 2oriA1 LEU 5 HB2 0.05 0.20 0.22 -0.04 1.64 2.07 2oriA1 LEU 5 HB3 0.06 -0.20 0.05 -0.04 1.64 1.51 2oriA1 LEU 5 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 2oriA1 LEU 5 HD13 0.00 0.04 -0.12 -0.04 0.93 0.81 2oriA1 LEU 5 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.77 2oriA1 MET 6 H 0.03 0.81 0.36 -0.55 8.47 9.12 2oriA1 MET 6 HA 0.05 0.07 0.80 -0.75 4.52 4.69 2oriA1 MET 6 HB2 0.05 -0.03 0.04 -0.04 2.15 2.17 2oriA1 MET 6 HB3 0.05 0.07 -0.25 -0.04 2.03 1.86 2oriA1 MET 6 HG2 0.03 0.09 -0.30 -0.04 2.63 2.41 2oriA1 MET 6 HG3 0.04 -0.09 -0.30 -0.04 2.56 2.18 2oriA1 MET 6 HE3 0.06 -0.01 -0.13 -0.04 2.10 1.98 2oriA1 GLY 7 H 0.04 0.29 0.15 -0.55 8.43 8.37 2oriA1 GLY 7 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 2oriA1 GLY 7 HA3 0.03 0.13 0.54 -0.51 4.01 4.20 2oriA1 LEU 8 H 0.02 0.15 0.16 -0.55 8.37 8.16 2oriA1 LEU 8 HA 0.03 0.13 0.47 -0.75 4.35 4.23 2oriA1 LEU 8 HB2 0.02 -0.00 0.06 -0.04 1.64 1.68 2oriA1 LEU 8 HB3 0.02 0.10 0.09 -0.04 1.64 1.81 2oriA1 LEU 8 HG 0.02 -0.06 0.09 -0.04 1.64 1.65 2oriA1 LEU 8 HD13 0.02 0.04 0.08 -0.04 0.93 1.02 2oriA1 LEU 8 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2oriA1 PRO 9 HA 0.04 -0.06 0.44 -0.51 4.44 4.35 2oriA1 PRO 9 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 2oriA1 PRO 9 HB3 0.04 0.05 0.04 -0.04 2.02 2.11 2oriA1 PRO 9 HG2 0.03 0.11 -0.18 -0.04 2.03 1.96 2oriA1 PRO 9 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2oriA1 PRO 9 HD2 0.03 0.09 0.18 -0.04 3.68 3.93 2oriA1 PRO 9 HD3 0.03 0.14 0.22 -0.04 3.65 4.00 2oriA1 GLY 10 H 0.05 0.05 0.17 -0.55 8.43 8.15 2oriA1 GLY 10 HA2 0.05 -0.02 0.29 -0.51 4.01 3.82 2oriA1 GLY 10 HA3 0.05 0.19 0.50 -0.51 4.01 4.25 2oriA1 ALA 11 H 0.03 0.58 -0.20 -0.55 8.40 8.26 2oriA1 ALA 11 HA 0.01 0.10 0.25 -0.75 4.34 3.95 2oriA1 ALA 11 HB3 0.02 -0.01 0.00 -0.04 1.41 1.37 2oriA1 GLY 12 H 0.03 -0.14 -0.31 -0.55 8.43 7.46 2oriA1 GLY 12 HA2 0.02 -0.00 0.17 -0.51 4.01 3.69 2oriA1 GLY 12 HA3 0.01 0.36 0.90 -0.51 4.01 4.77 2oriA1 LYS 13 H 0.04 0.03 0.01 -0.55 8.42 7.95 2oriA1 LYS 13 HA 0.04 0.18 0.31 -0.75 4.32 4.11 2oriA1 LYS 13 HB2 0.08 -0.09 0.03 -0.04 1.87 1.85 2oriA1 LYS 13 HB3 0.10 0.08 -0.10 -0.04 1.79 1.82 2oriA1 LYS 13 HG2 0.05 0.10 -0.23 -0.04 1.46 1.34 2oriA1 LYS 13 HG3 0.05 -0.05 -0.14 -0.04 1.46 1.28 2oriA1 LYS 13 HD2 0.08 0.01 -0.11 -0.04 1.69 1.63 2oriA1 LYS 13 HD3 0.06 -0.02 -0.24 -0.04 1.68 1.44 2oriA1 LYS 13 HE2 0.07 -0.09 -0.08 -0.04 2.99 2.86 2oriA1 LYS 13 HE3 0.08 -0.03 -0.06 -0.04 2.99 2.94 2oriA1 GLY 14 H 0.07 0.05 -0.10 -0.55 8.43 7.90 2oriA1 GLY 14 HA2 0.24 0.13 0.38 -0.51 4.01 4.25 2oriA1 GLY 14 HA3 0.08 0.08 0.24 -0.51 4.01 3.90 2oriA1 THR 15 H 0.03 -0.00 -0.38 -0.55 8.28 7.38 2oriA1 THR 15 HA -0.02 0.08 0.36 -0.75 4.39 4.05 2oriA1 THR 15 HB 0.00 0.09 0.09 -0.04 4.32 4.46 2oriA1 THR 15 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 2oriA1 GLN 16 H 0.01 0.55 -0.08 -0.55 8.47 8.41 2oriA1 GLN 16 HA -0.02 0.06 0.48 -0.75 4.36 4.12 2oriA1 GLN 16 HB2 0.03 0.04 0.07 -0.04 2.15 2.25 2oriA1 GLN 16 HB3 0.09 0.01 -0.03 -0.04 2.02 2.05 2oriA1 GLN 16 HG2 0.03 0.07 0.06 -0.04 2.40 2.51 2oriA1 GLN 16 HG3 0.04 0.00 -0.08 -0.04 2.39 2.32 2oriA1 GLN 16 HE21 0.08 0.20 0.08 -0.04 6.97 7.29 2oriA1 GLN 16 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 2oriA1 GLY 17 H -0.02 0.51 -0.25 -0.55 8.43 8.12 2oriA1 GLY 17 HA2 -0.17 0.05 0.29 -0.51 4.01 3.67 2oriA1 GLY 17 HA3 -0.35 0.07 0.25 -0.51 4.01 3.47 2oriA1 GLU 18 H -0.01 0.53 -0.19 -0.55 8.60 8.38 2oriA1 GLU 18 HA 0.03 0.02 0.38 -0.75 4.29 3.97 2oriA1 GLU 18 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 2oriA1 GLU 18 HB3 -0.06 0.12 0.09 -0.04 1.99 2.09 2oriA1 GLU 18 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.16 2oriA1 GLU 18 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 2oriA1 ARG 19 H -0.16 0.30 -0.38 -0.55 8.46 7.66 2oriA1 ARG 19 HA -0.28 0.01 0.43 -0.75 4.34 3.75 2oriA1 ARG 19 HB2 -0.71 0.20 0.16 -0.04 1.90 1.50 2oriA1 ARG 19 HB3 -1.55 -0.04 0.03 -0.04 1.80 0.19 2oriA1 ARG 19 HG2 -0.25 0.27 0.14 -0.04 1.67 1.79 2oriA1 ARG 19 HG3 -0.46 -0.08 0.03 -0.04 1.67 1.12 2oriA1 ARG 19 HD2 -0.38 -0.00 0.00 -0.04 3.22 2.80 2oriA1 ARG 19 HD3 -0.22 -0.02 -0.05 -0.04 3.22 2.89 2oriA1 ILE 20 H -0.05 0.47 -0.06 -0.55 8.25 8.06 2oriA1 ILE 20 HA 0.34 0.03 0.37 -0.75 4.18 4.16 2oriA1 ILE 20 HB -0.01 0.08 0.12 -0.04 1.89 2.04 2oriA1 ILE 20 HG12 0.22 0.02 -0.07 -0.04 1.49 1.63 2oriA1 ILE 20 HG13 0.26 0.04 -0.02 -0.04 1.21 1.46 2oriA1 ILE 20 HG23 0.08 0.01 -0.26 -0.04 0.93 0.71 2oriA1 ILE 20 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2oriA1 VAL 21 H -0.03 0.61 -0.13 -0.55 8.24 8.14 2oriA1 VAL 21 HA 0.05 0.05 0.38 -0.75 4.13 3.86 2oriA1 VAL 21 HB 0.04 -0.02 -0.00 -0.04 2.12 2.10 2oriA1 VAL 21 HG13 0.02 0.08 -0.04 -0.04 0.97 0.99 2oriA1 VAL 21 HG23 0.02 0.04 0.10 -0.04 0.95 1.07 2oriA1 GLU 22 H -0.03 0.33 -0.36 -0.55 8.60 8.00 2oriA1 GLU 22 HA -0.03 0.06 0.51 -0.75 4.29 4.08 2oriA1 GLU 22 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 2oriA1 GLU 22 HB3 -0.08 0.09 0.18 -0.04 1.99 2.14 2oriA1 GLU 22 HG2 -0.06 0.05 -0.32 -0.04 2.34 1.96 2oriA1 GLU 22 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.24 2oriA1 ASP 23 H -0.06 0.45 0.02 -0.55 8.40 8.27 2oriA1 ASP 23 HA -0.21 0.03 0.48 -0.75 4.63 4.17 2oriA1 ASP 23 HB2 -0.14 0.05 0.13 -0.04 2.71 2.71 2oriA1 ASP 23 HB3 -0.88 0.00 -0.00 -0.04 2.70 1.78 2oriA1 TYR 24 H 0.04 0.44 -0.16 -0.55 8.29 8.05 2oriA1 TYR 24 HA 0.01 0.25 1.04 -0.75 4.56 5.10 2oriA1 TYR 24 HB2 0.00 0.00 -0.00 -0.04 3.06 3.02 2oriA1 TYR 24 HB3 -0.01 0.05 0.03 -0.04 2.98 3.01 2oriA1 TYR 24 HD2 0.03 0.07 0.01 -0.04 7.15 7.22 2oriA1 TYR 24 HE2 0.04 -0.06 -0.07 -0.04 6.85 6.73 2oriA1 GLY 25 H 0.05 0.35 -0.04 -0.55 8.43 8.24 2oriA1 GLY 25 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 2oriA1 GLY 25 HA3 0.03 0.01 0.36 -0.51 4.01 3.91 2oriA1 ILE 26 H 0.08 -0.01 -0.31 -0.55 8.25 7.46 2oriA1 ILE 26 HA 0.05 0.23 0.56 -0.75 4.18 4.26 2oriA1 ILE 26 HB 0.03 0.01 -0.34 -0.04 1.89 1.55 2oriA1 ILE 26 HG12 0.07 -0.07 -0.19 -0.04 1.49 1.26 2oriA1 ILE 26 HG13 0.03 -0.10 -0.35 -0.04 1.21 0.75 2oriA1 ILE 26 HG23 0.01 0.06 -0.25 -0.04 0.93 0.70 2oriA1 ILE 26 HD13 -0.06 0.02 -0.27 -0.04 0.88 0.52 2oriA1 PRO 27 HA 0.07 0.01 0.42 -0.51 4.44 4.43 2oriA1 PRO 27 HB2 0.08 -0.07 -0.08 -0.04 2.28 2.16 2oriA1 PRO 27 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 2oriA1 PRO 27 HG2 0.05 -0.01 -0.21 -0.04 2.03 1.83 2oriA1 PRO 27 HG3 0.04 0.03 0.04 -0.04 2.03 2.09 2oriA1 PRO 27 HD2 0.11 0.17 0.33 -0.04 3.68 4.25 2oriA1 PRO 27 HD3 0.06 0.27 0.30 -0.04 3.65 4.24 2oriA1 HIS 28 H 0.15 0.14 0.13 -0.55 8.41 8.29 2oriA1 HIS 28 HA 0.05 0.20 0.75 -0.75 4.63 4.88 2oriA1 HIS 28 HB2 0.03 0.09 0.03 -0.04 3.26 3.37 2oriA1 HIS 28 HB3 0.02 -0.05 0.16 -0.04 3.20 3.28 2oriA1 HIS 28 HD2 0.04 0.16 -0.28 -0.04 6.97 6.85 2oriA1 HIS 28 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 2oriA1 ILE 29 H 0.23 0.95 0.24 -0.55 8.25 9.12 2oriA1 ILE 29 HA -0.00 0.12 0.86 -0.75 4.18 4.40 2oriA1 ILE 29 HB 0.06 0.03 0.11 -0.04 1.89 2.05 2oriA1 ILE 29 HG12 -0.02 0.00 -0.21 -0.04 1.49 1.22 2oriA1 ILE 29 HG13 0.07 0.01 -0.46 -0.04 1.21 0.80 2oriA1 ILE 29 HG23 -0.10 -0.03 -0.16 -0.04 0.93 0.60 2oriA1 ILE 29 HD13 -0.06 0.02 -0.17 -0.04 0.88 0.63 2oriA1 SER 30 H -0.09 0.27 0.07 -0.55 8.46 8.16 2oriA1 SER 30 HA 0.04 0.38 1.08 -0.75 4.49 5.23 2oriA1 SER 30 HB2 -0.13 0.09 -0.03 -0.04 3.95 3.84 2oriA1 SER 30 HB3 -0.17 0.06 0.13 -0.04 3.93 3.91 2oriA1 THR 31 H 0.03 0.44 0.15 -0.55 8.28 8.35 2oriA1 THR 31 HA -0.27 0.09 0.34 -0.75 4.39 3.80 2oriA1 THR 31 HB -0.01 -0.01 -0.04 -0.04 4.32 4.21 2oriA1 THR 31 HG23 -0.11 0.02 -0.05 -0.04 1.22 1.04 2oriA1 GLY 32 H 0.07 0.17 -0.11 -0.55 8.43 8.00 2oriA1 GLY 32 HA2 0.28 0.09 0.40 -0.51 4.01 4.27 2oriA1 GLY 32 HA3 0.12 0.07 0.25 -0.51 4.01 3.94 2oriA1 ASP 33 H -0.01 0.10 -0.25 -0.55 8.40 7.69 2oriA1 ASP 33 HA 0.02 0.05 0.40 -0.75 4.63 4.35 2oriA1 ASP 33 HB2 -0.08 0.10 0.11 -0.04 2.71 2.80 2oriA1 ASP 33 HB3 -0.05 0.07 -0.02 -0.04 2.70 2.66 2oriA1 MET 34 H -0.11 0.51 -0.18 -0.55 8.47 8.14 2oriA1 MET 34 HA -0.08 0.06 0.43 -0.75 4.52 4.17 2oriA1 MET 34 HB2 -0.38 0.07 0.17 -0.04 2.15 1.98 2oriA1 MET 34 HB3 -0.26 -0.03 -0.01 -0.04 2.03 1.69 2oriA1 MET 34 HG2 -0.12 0.01 0.00 -0.04 2.63 2.48 2oriA1 MET 34 HG3 -0.13 0.08 0.03 -0.04 2.56 2.49 2oriA1 MET 34 HE3 -0.16 0.03 -0.09 -0.04 2.10 1.83 2oriA1 PHE 35 H -0.15 0.65 -0.07 -0.55 8.34 8.22 2oriA1 PHE 35 HA 0.01 -0.01 0.33 -0.75 4.62 4.20 2oriA1 PHE 35 HB2 0.03 0.09 0.13 -0.04 3.15 3.36 2oriA1 PHE 35 HB3 0.04 -0.04 -0.04 -0.04 3.06 2.97 2oriA1 PHE 35 HD2 0.03 -0.04 -0.10 -0.04 7.28 7.12 2oriA1 PHE 35 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.25 2oriA1 PHE 35 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.19 2oriA1 ARG 36 H 0.13 0.61 -0.16 -0.55 8.46 8.50 2oriA1 ARG 36 HA 0.09 0.01 0.48 -0.75 4.34 4.17 2oriA1 ARG 36 HB2 0.07 0.08 0.15 -0.04 1.90 2.16 2oriA1 ARG 36 HB3 0.07 -0.01 -0.00 -0.04 1.80 1.81 2oriA1 ARG 36 HG2 0.09 -0.03 0.00 -0.04 1.67 1.68 2oriA1 ARG 36 HG3 0.12 0.07 0.02 -0.04 1.67 1.84 2oriA1 ARG 36 HD2 0.11 0.00 -0.03 -0.04 3.22 3.25 2oriA1 ARG 36 HD3 0.10 -0.07 -0.05 -0.04 3.22 3.16 2oriA1 ALA 37 H 0.04 0.70 -0.13 -0.55 8.40 8.46 2oriA1 ALA 37 HA 0.02 0.04 0.42 -0.75 4.34 4.06 2oriA1 ALA 37 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2oriA1 ALA 38 H 0.05 0.51 -0.23 -0.55 8.40 8.19 2oriA1 ALA 38 HA 0.03 0.02 0.44 -0.75 4.34 4.08 2oriA1 ALA 38 HB3 0.09 -0.01 0.07 -0.04 1.41 1.53 2oriA1 MET 39 H 0.07 0.57 -0.12 -0.55 8.47 8.44 2oriA1 MET 39 HA 0.04 -0.06 0.35 -0.75 4.52 4.10 2oriA1 MET 39 HB2 0.05 0.12 0.18 -0.04 2.15 2.45 2oriA1 MET 39 HB3 0.03 -0.02 -0.00 -0.04 2.03 1.99 2oriA1 MET 39 HG2 0.04 0.07 0.04 -0.04 2.63 2.73 2oriA1 MET 39 HG3 0.08 0.08 0.09 -0.04 2.56 2.78 2oriA1 MET 39 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 2oriA1 LYS 40 H 0.02 0.42 -0.34 -0.55 8.42 7.97 2oriA1 LYS 40 HA -0.00 0.05 0.48 -0.75 4.32 4.09 2oriA1 LYS 40 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.92 2oriA1 LYS 40 HB3 0.00 0.14 0.18 -0.04 1.79 2.08 2oriA1 LYS 40 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 2oriA1 LYS 40 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2oriA1 LYS 40 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2oriA1 LYS 40 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2oriA1 LYS 40 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2oriA1 LYS 40 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2oriA1 GLU 41 H 0.01 0.42 -0.04 -0.55 8.60 8.45 2oriA1 GLU 41 HA 0.00 0.10 0.52 -0.75 4.29 4.16 2oriA1 GLU 41 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 2oriA1 GLU 41 HB3 0.01 -0.03 0.11 -0.04 1.99 2.03 2oriA1 GLU 41 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 2oriA1 GLU 41 HG3 0.00 0.14 0.09 -0.04 2.34 2.53 2oriA1 GLU 42 H 0.01 0.13 -0.82 -0.55 8.60 7.38 2oriA1 GLU 42 HA 0.02 -0.00 0.28 -0.75 4.29 3.83 2oriA1 GLU 42 HB2 0.00 0.12 -0.35 -0.04 2.09 1.83 2oriA1 GLU 42 HB3 0.01 -0.10 0.20 -0.04 1.99 2.06 2oriA1 GLU 42 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 2oriA1 GLU 42 HG3 0.00 0.21 -0.07 -0.04 2.34 2.43 2oriA1 THR 43 H 0.02 0.26 -0.07 -0.55 8.28 7.95 2oriA1 THR 43 HA 0.02 0.23 0.52 -0.75 4.39 4.40 2oriA1 THR 43 HB 0.02 0.00 0.15 -0.04 4.32 4.46 2oriA1 THR 43 HG23 0.01 0.04 -0.01 -0.04 1.22 1.23 2oriA1 PRO 44 HA 0.02 0.13 0.44 -0.51 4.44 4.52 2oriA1 PRO 44 HB2 0.02 -0.00 0.03 -0.04 2.28 2.29 2oriA1 PRO 44 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2oriA1 PRO 44 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 2oriA1 PRO 44 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 2oriA1 PRO 44 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2oriA1 PRO 44 HD3 0.01 0.23 0.24 -0.04 3.65 4.09 2oriA1 LEU 45 H 0.04 0.16 -0.21 -0.55 8.37 7.81 2oriA1 LEU 45 HA 0.07 0.08 0.40 -0.75 4.35 4.15 2oriA1 LEU 45 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 2oriA1 LEU 45 HB3 0.07 -0.03 0.04 -0.04 1.64 1.68 2oriA1 LEU 45 HG 0.22 -0.00 -0.35 -0.04 1.64 1.47 2oriA1 LEU 45 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.07 2oriA1 LEU 45 HD23 0.06 0.02 -0.07 -0.04 0.89 0.86 2oriA1 GLY 46 H 0.06 0.08 -0.36 -0.55 8.43 7.66 2oriA1 GLY 46 HA2 0.11 0.04 0.22 -0.51 4.01 3.87 2oriA1 GLY 46 HA3 0.06 0.17 -0.24 -0.51 4.01 3.50 2oriA1 LEU 47 H 0.03 0.49 -0.27 -0.55 8.37 8.08 2oriA1 LEU 47 HA 0.01 0.05 0.42 -0.75 4.35 4.08 2oriA1 LEU 47 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 2oriA1 LEU 47 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2oriA1 LEU 47 HG 0.02 0.27 -0.13 -0.04 1.64 1.76 2oriA1 LEU 47 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2oriA1 LEU 47 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2oriA1 GLU 48 H 0.04 0.47 -0.22 -0.55 8.60 8.35 2oriA1 GLU 48 HA 0.04 0.04 0.45 -0.75 4.29 4.07 2oriA1 GLU 48 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 2oriA1 GLU 48 HB3 0.06 0.07 0.18 -0.04 1.99 2.26 2oriA1 GLU 48 HG2 0.11 -0.05 -0.18 -0.04 2.34 2.19 2oriA1 GLU 48 HG3 0.13 -0.01 0.05 -0.04 2.34 2.47 2oriA1 ALA 49 H 0.04 0.66 -0.07 -0.55 8.40 8.48 2oriA1 ALA 49 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2oriA1 ALA 49 HB3 -0.26 0.01 0.06 -0.04 1.41 1.18 2oriA1 LYS 50 H 0.01 0.49 -0.33 -0.55 8.42 8.04 2oriA1 LYS 50 HA -0.00 -0.07 0.29 -0.75 4.32 3.79 2oriA1 LYS 50 HB2 0.01 0.12 0.12 -0.04 1.87 2.09 2oriA1 LYS 50 HB3 -0.01 0.19 0.13 -0.04 1.79 2.06 2oriA1 LYS 50 HG2 -0.02 -0.02 -0.28 -0.04 1.46 1.10 2oriA1 LYS 50 HG3 -0.00 -0.08 -0.00 -0.04 1.46 1.33 2oriA1 LYS 50 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2oriA1 LYS 50 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 2oriA1 LYS 50 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2oriA1 LYS 50 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2oriA1 SER 51 H -0.07 0.37 -0.20 -0.55 8.46 8.02 2oriA1 SER 51 HA -0.12 0.03 0.36 -0.75 4.49 4.01 2oriA1 SER 51 HB2 -0.46 0.07 0.10 -0.04 3.95 3.61 2oriA1 SER 51 HB3 -0.33 -0.03 0.02 -0.04 3.93 3.56 2oriA1 TYR 52 H -0.06 0.28 -0.25 -0.55 8.29 7.71 2oriA1 TYR 52 HA -0.04 0.03 0.37 -0.75 4.56 4.17 2oriA1 TYR 52 HB2 -0.14 0.06 0.01 -0.04 3.06 2.95 2oriA1 TYR 52 HB3 -0.08 0.05 -0.48 -0.04 2.98 2.44 2oriA1 TYR 52 HD2 -0.08 0.06 0.01 -0.04 7.15 7.10 2oriA1 TYR 52 HE2 -0.04 0.00 0.00 -0.04 6.85 6.78 2oriA1 ILE 53 H 0.03 0.51 -0.01 -0.55 8.25 8.23 2oriA1 ILE 53 HA 0.03 0.08 0.38 -0.75 4.18 3.91 2oriA1 ILE 53 HB 0.01 0.06 0.05 -0.04 1.89 1.97 2oriA1 ILE 53 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.38 2oriA1 ILE 53 HG13 -0.12 0.11 0.03 -0.04 1.21 1.18 2oriA1 ILE 53 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 2oriA1 ILE 53 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 2oriA1 ASP 54 H -0.01 0.73 -0.09 -0.55 8.40 8.48 2oriA1 ASP 54 HA 0.01 -0.03 0.37 -0.75 4.63 4.23 2oriA1 ASP 54 HB2 -0.02 0.14 0.05 -0.04 2.71 2.84 2oriA1 ASP 54 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.60 2oriA1 LYS 55 H -0.01 0.31 -0.45 -0.55 8.42 7.72 2oriA1 LYS 55 HA -0.00 0.09 0.70 -0.75 4.32 4.36 2oriA1 LYS 55 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 2oriA1 LYS 55 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.79 2oriA1 LYS 55 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.32 2oriA1 LYS 55 HG3 -0.06 0.24 0.08 -0.04 1.46 1.68 2oriA1 LYS 55 HD2 -0.10 -0.01 -0.01 -0.04 1.69 1.53 2oriA1 LYS 55 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.55 2oriA1 LYS 55 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2oriA1 LYS 55 HE3 -0.12 0.03 0.01 -0.04 2.99 2.88 2oriA1 GLY 56 H 0.02 0.32 -0.28 -0.55 8.43 7.95 2oriA1 GLY 56 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 2oriA1 GLY 56 HA3 0.03 0.08 0.60 -0.51 4.01 4.20 2oriA1 GLU 57 H 0.05 0.34 -0.10 -0.55 8.60 8.35 2oriA1 GLU 57 HA 0.04 0.12 0.67 -0.75 4.29 4.36 2oriA1 GLU 57 HB2 0.17 -0.02 -0.02 -0.04 2.09 2.18 2oriA1 GLU 57 HB3 0.11 -0.05 0.08 -0.04 1.99 2.08 2oriA1 GLU 57 HG2 0.04 0.01 -0.08 -0.04 2.34 2.27 2oriA1 GLU 57 HG3 0.03 0.03 -0.20 -0.04 2.34 2.16 2oriA1 LEU 58 H 0.03 0.09 0.10 -0.55 8.37 8.04 2oriA1 LEU 58 HA -0.01 0.09 0.54 -0.75 4.35 4.22 2oriA1 LEU 58 HB2 -0.03 -0.05 0.05 -0.04 1.64 1.57 2oriA1 LEU 58 HB3 -0.03 0.07 -0.02 -0.04 1.64 1.61 2oriA1 LEU 58 HG 0.01 0.00 0.02 -0.04 1.64 1.63 2oriA1 LEU 58 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2oriA1 LEU 58 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2oriA1 VAL 59 H -0.13 0.08 0.11 -0.55 8.24 7.75 2oriA1 VAL 59 HA -0.78 0.11 0.49 -0.75 4.13 3.19 2oriA1 VAL 59 HB -0.29 -0.06 0.05 -0.04 2.12 1.78 2oriA1 VAL 59 HG13 -0.36 0.02 -0.04 -0.04 0.97 0.55 2oriA1 VAL 59 HG23 -0.76 0.02 0.06 -0.04 0.95 0.24 2oriA1 PRO 60 HA -0.16 0.07 0.39 -0.51 4.44 4.23 2oriA1 PRO 60 HB2 -0.13 -0.11 0.04 -0.04 2.28 2.04 2oriA1 PRO 60 HB3 -0.10 0.02 0.10 -0.04 2.02 2.00 2oriA1 PRO 60 HG2 -0.23 0.07 0.07 -0.04 2.03 1.90 2oriA1 PRO 60 HG3 -0.36 0.12 0.08 -0.04 2.03 1.82 2oriA1 PRO 60 HD2 -0.55 0.06 0.16 -0.04 3.68 3.30 2oriA1 PRO 60 HD3 -1.90 0.22 0.23 -0.04 3.65 2.16 2oriA1 ASP 61 H -0.05 0.17 0.15 -0.55 8.40 8.12 2oriA1 ASP 61 HA 0.04 0.10 0.36 -0.75 4.63 4.37 2oriA1 ASP 61 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 2oriA1 ASP 61 HB3 0.01 0.04 -0.07 -0.04 2.70 2.64 2oriA1 GLU 62 H -0.00 0.11 -0.11 -0.55 8.60 8.04 2oriA1 GLU 62 HA 0.03 0.10 0.31 -0.75 4.29 3.97 2oriA1 GLU 62 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 2oriA1 GLU 62 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 2oriA1 GLU 62 HG2 0.01 0.02 -0.21 -0.04 2.34 2.13 2oriA1 GLU 62 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 2oriA1 VAL 63 H 0.02 0.12 -0.16 -0.55 8.24 7.66 2oriA1 VAL 63 HA 0.04 0.10 0.41 -0.75 4.13 3.93 2oriA1 VAL 63 HB 0.03 0.00 0.05 -0.04 2.12 2.16 2oriA1 VAL 63 HG13 0.04 0.03 -0.10 -0.04 0.97 0.90 2oriA1 VAL 63 HG23 0.09 0.01 -0.03 -0.04 0.95 0.98 2oriA1 THR 64 H 0.10 0.33 -0.32 -0.55 8.28 7.84 2oriA1 THR 64 HA 0.21 0.02 0.35 -0.75 4.39 4.22 2oriA1 THR 64 HB 0.23 0.01 0.07 -0.04 4.32 4.59 2oriA1 THR 64 HG23 0.36 -0.02 -0.10 -0.04 1.22 1.42 2oriA1 ILE 65 H 0.13 0.72 -0.01 -0.55 8.25 8.54 2oriA1 ILE 65 HA 0.10 -0.01 0.38 -0.75 4.18 3.91 2oriA1 ILE 65 HB 0.07 0.12 0.11 -0.04 1.89 2.15 2oriA1 ILE 65 HG12 0.31 -0.03 0.05 -0.04 1.49 1.78 2oriA1 ILE 65 HG13 0.19 0.06 0.10 -0.04 1.21 1.52 2oriA1 ILE 65 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 2oriA1 ILE 65 HD13 0.05 -0.04 -0.13 -0.04 0.88 0.72 2oriA1 GLY 66 H 0.03 0.46 -0.27 -0.55 8.43 8.10 2oriA1 GLY 66 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 2oriA1 GLY 66 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 2oriA1 ILE 67 H -0.04 0.46 -0.11 -0.55 8.25 8.01 2oriA1 ILE 67 HA -0.07 0.06 0.45 -0.75 4.18 3.88 2oriA1 ILE 67 HB -0.13 -0.03 0.05 -0.04 1.89 1.73 2oriA1 ILE 67 HG12 -0.12 0.13 0.16 -0.04 1.49 1.62 2oriA1 ILE 67 HG13 -0.25 0.04 -0.14 -0.04 1.21 0.81 2oriA1 ILE 67 HG23 -0.01 0.04 0.02 -0.04 0.93 0.93 2oriA1 ILE 67 HD13 -0.50 -0.04 -0.06 -0.04 0.88 0.25 2oriA1 VAL 68 H -0.22 0.42 -0.25 -0.55 8.24 7.65 2oriA1 VAL 68 HA -0.29 0.02 0.42 -0.75 4.13 3.53 2oriA1 VAL 68 HB -0.65 0.08 0.12 -0.04 2.12 1.63 2oriA1 VAL 68 HG13 -0.60 0.00 -0.16 -0.04 0.97 0.17 2oriA1 VAL 68 HG23 -0.98 -0.00 -0.04 -0.04 0.95 -0.11 2oriA1 LYS 69 H -0.12 0.62 -0.05 -0.55 8.42 8.31 2oriA1 LYS 69 HA 0.01 0.04 0.30 -0.75 4.32 3.92 2oriA1 LYS 69 HB2 -0.04 -0.04 0.06 -0.04 1.87 1.81 2oriA1 LYS 69 HB3 -0.03 0.08 0.10 -0.04 1.79 1.91 2oriA1 LYS 69 HG2 0.02 0.03 -0.28 -0.04 1.46 1.18 2oriA1 LYS 69 HG3 -0.11 0.01 -0.01 -0.04 1.46 1.31 2oriA1 LYS 69 HD2 -0.06 -0.05 -0.05 -0.04 1.69 1.49 2oriA1 LYS 69 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 2oriA1 LYS 69 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.83 2oriA1 LYS 69 HE3 -0.19 0.04 -0.05 -0.04 2.99 2.75 2oriA1 GLU 70 H -0.04 0.34 -0.29 -0.55 8.60 8.07 2oriA1 GLU 70 HA 0.04 0.08 0.40 -0.75 4.29 4.05 2oriA1 GLU 70 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2oriA1 GLU 70 HB3 -0.04 0.05 0.11 -0.04 1.99 2.07 2oriA1 GLU 70 HG2 -0.03 0.01 -0.26 -0.04 2.34 2.02 2oriA1 GLU 70 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.29 2oriA1 ARG 71 H -0.09 0.41 -0.18 -0.55 8.46 8.05 2oriA1 ARG 71 HA -0.08 -0.02 0.37 -0.75 4.34 3.86 2oriA1 ARG 71 HB2 -0.12 0.01 0.13 -0.04 1.90 1.87 2oriA1 ARG 71 HB3 -0.16 0.09 0.17 -0.04 1.80 1.86 2oriA1 ARG 71 HG2 -0.11 -0.10 -0.08 -0.04 1.67 1.34 2oriA1 ARG 71 HG3 -0.11 0.07 -0.26 -0.04 1.67 1.33 2oriA1 ARG 71 HD2 -0.07 0.00 0.06 -0.04 3.22 3.18 2oriA1 ARG 71 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.04 2oriA1 LEU 72 H -0.12 0.60 -0.16 -0.55 8.37 8.15 2oriA1 LEU 72 HA -0.25 0.03 0.34 -0.75 4.35 3.71 2oriA1 LEU 72 HB2 0.02 0.06 0.01 -0.04 1.64 1.70 2oriA1 LEU 72 HB3 -0.25 0.04 0.01 -0.04 1.64 1.39 2oriA1 LEU 72 HG -0.27 -0.02 -0.00 -0.04 1.64 1.31 2oriA1 LEU 72 HD13 -0.23 -0.03 -0.13 -0.04 0.93 0.50 2oriA1 LEU 72 HD23 -0.87 0.00 -0.07 -0.04 0.89 -0.09 2oriA1 GLY 73 H -0.13 0.29 -0.65 -0.55 8.43 7.39 2oriA1 GLY 73 HA2 -0.90 0.14 0.58 -0.51 4.01 3.32 2oriA1 GLY 73 HA3 -0.20 -0.05 0.27 -0.51 4.01 3.53 2oriA1 LYS 74 H -0.14 0.39 -0.24 -0.55 8.42 7.87 2oriA1 LYS 74 HA -0.07 -0.00 0.44 -0.75 4.32 3.93 2oriA1 LYS 74 HB2 -0.07 0.13 0.11 -0.04 1.87 2.00 2oriA1 LYS 74 HB3 -0.05 -0.20 0.11 -0.04 1.79 1.62 2oriA1 LYS 74 HG2 -0.07 0.20 0.14 -0.04 1.46 1.69 2oriA1 LYS 74 HG3 -0.05 -0.07 0.09 -0.04 1.46 1.39 2oriA1 LYS 74 HD2 -0.03 -0.07 0.06 -0.04 1.69 1.60 2oriA1 LYS 74 HD3 -0.04 0.02 0.02 -0.04 1.68 1.65 2oriA1 LYS 74 HE2 -0.04 0.06 -0.06 -0.04 2.99 2.91 2oriA1 LYS 74 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.86 2oriA1 ASP 75 H -0.04 0.09 0.19 -0.55 8.40 8.09 2oriA1 ASP 75 HA -0.04 0.19 0.43 -0.75 4.63 4.46 2oriA1 ASP 75 HB2 -0.02 -0.05 0.13 -0.04 2.71 2.72 2oriA1 ASP 75 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 2oriA1 ASP 76 H -0.03 0.02 -0.23 -0.55 8.40 7.62 2oriA1 ASP 76 HA -0.00 0.11 0.48 -0.75 4.63 4.46 2oriA1 ASP 76 HB2 0.01 0.07 0.15 -0.04 2.71 2.89 2oriA1 ASP 76 HB3 -0.01 -0.07 0.09 -0.04 2.70 2.68 2oriA1 CYS 77 H -0.03 0.40 -0.60 -0.55 8.50 7.72 2oriA1 CYS 77 HA 0.07 0.34 0.83 -0.75 4.58 5.07 2oriA1 CYS 77 HB2 -0.08 0.26 -0.02 -0.04 2.97 3.09 2oriA1 CYS 77 HB3 0.09 -0.03 0.09 -0.04 2.97 3.08 2oriA1 GLU 78 H -0.00 0.34 -0.26 -0.55 8.60 8.13 2oriA1 GLU 78 HA -0.00 0.08 0.37 -0.75 4.29 3.98 2oriA1 GLU 78 HB2 -0.01 0.09 0.20 -0.04 2.09 2.33 2oriA1 GLU 78 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 2oriA1 GLU 78 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 2oriA1 GLU 78 HG3 -0.00 0.02 -0.09 -0.04 2.34 2.23 2oriA1 ARG 79 H 0.02 0.12 -0.21 -0.55 8.46 7.83 2oriA1 ARG 79 HA -0.00 0.16 0.80 -0.75 4.34 4.55 2oriA1 ARG 79 HB2 0.01 0.03 0.03 -0.04 1.90 1.94 2oriA1 ARG 79 HB3 0.00 0.04 0.10 -0.04 1.80 1.90 2oriA1 ARG 79 HG2 0.01 -0.02 0.02 -0.04 1.67 1.63 2oriA1 ARG 79 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 2oriA1 ARG 79 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.09 2oriA1 ARG 79 HD3 0.00 -0.10 -0.16 -0.04 3.22 2.92 2oriA1 GLY 80 H 0.04 0.24 -0.32 -0.55 8.43 7.85 2oriA1 GLY 80 HA2 -0.15 -0.03 0.15 -0.51 4.01 3.48 2oriA1 GLY 80 HA3 -0.13 0.36 0.71 -0.51 4.01 4.44 2oriA1 PHE 81 H -0.56 0.49 0.44 -0.55 8.34 8.16 2oriA1 PHE 81 HA 0.00 0.11 0.63 -0.75 4.62 4.61 2oriA1 PHE 81 HB2 -0.00 -0.12 0.00 -0.04 3.15 2.99 2oriA1 PHE 81 HB3 -0.02 0.15 -0.10 -0.04 3.06 3.05 2oriA1 PHE 81 HD2 -0.00 0.05 -0.28 -0.04 7.28 7.01 2oriA1 PHE 81 HE2 0.02 0.05 -0.09 -0.04 7.38 7.32 2oriA1 PHE 81 HZ 0.02 0.06 -0.11 -0.04 7.32 7.26 2oriA1 LEU 82 H 0.21 0.57 0.18 -0.55 8.37 8.78 2oriA1 LEU 82 HA 0.06 0.19 0.96 -0.75 4.35 4.81 2oriA1 LEU 82 HB2 -0.01 0.07 -0.17 -0.04 1.64 1.48 2oriA1 LEU 82 HB3 0.03 -0.02 0.15 -0.04 1.64 1.76 2oriA1 LEU 82 HG -0.07 -0.11 -0.27 -0.04 1.64 1.15 2oriA1 LEU 82 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.75 2oriA1 LEU 82 HD23 -0.26 -0.03 -0.08 -0.04 0.89 0.48 2oriA1 LEU 83 H 0.27 0.79 0.31 -0.55 8.37 9.19 2oriA1 LEU 83 HA 0.16 0.11 0.77 -0.75 4.35 4.63 2oriA1 LEU 83 HB2 0.25 0.10 0.35 -0.04 1.64 2.30 2oriA1 LEU 83 HB3 0.23 0.13 0.16 -0.04 1.64 2.11 2oriA1 LEU 83 HG 0.15 0.04 -0.02 -0.04 1.64 1.77 2oriA1 LEU 83 HD13 0.23 0.01 -0.06 -0.04 0.93 1.07 2oriA1 LEU 83 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.80 2oriA1 ASP 84 H 0.15 0.51 0.37 -0.55 8.40 8.88 2oriA1 ASP 84 HA 0.13 0.18 0.94 -0.75 4.63 5.12 2oriA1 ASP 84 HB2 0.29 0.13 -0.25 -0.04 2.71 2.83 2oriA1 ASP 84 HB3 0.22 -0.01 -0.05 -0.04 2.70 2.82 2oriA1 GLY 85 H 0.11 0.56 0.21 -0.55 8.43 8.76 2oriA1 GLY 85 HA2 0.09 0.05 0.35 -0.51 4.01 4.00 2oriA1 GLY 85 HA3 0.12 -0.02 0.67 -0.51 4.01 4.26 2oriA1 PHE 86 H 0.21 0.27 -0.27 -0.55 8.34 7.99 2oriA1 PHE 86 HA 0.05 -0.04 0.45 -0.75 4.62 4.32 2oriA1 PHE 86 HB2 0.02 -0.02 -0.14 -0.04 3.15 2.97 2oriA1 PHE 86 HB3 0.02 0.03 -0.05 -0.04 3.06 3.02 2oriA1 PHE 86 HD2 0.03 0.04 -0.30 -0.04 7.28 7.00 2oriA1 PHE 86 HE2 0.02 0.00 -0.14 -0.04 7.38 7.22 2oriA1 PHE 86 HZ -0.00 0.02 -0.02 -0.04 7.32 7.29 2oriA1 PRO 87 HA -1.19 0.02 0.28 -0.51 4.44 3.05 2oriA1 PRO 87 HB2 -0.39 -0.07 -0.03 -0.04 2.28 1.75 2oriA1 PRO 87 HB3 -0.69 0.11 -0.26 -0.04 2.02 1.14 2oriA1 PRO 87 HG2 0.05 0.02 -0.11 -0.04 2.03 1.94 2oriA1 PRO 87 HG3 0.10 0.08 -0.01 -0.04 2.03 2.16 2oriA1 PRO 87 HD2 0.10 0.14 0.15 -0.04 3.68 4.03 2oriA1 PRO 87 HD3 0.13 0.17 0.18 -0.04 3.65 4.09 2oriA1 ARG 88 H -0.28 0.04 0.11 -0.55 8.46 7.78 2oriA1 ARG 88 HA -0.05 0.22 0.49 -0.75 4.34 4.24 2oriA1 ARG 88 HB2 -0.00 0.01 0.18 -0.04 1.90 2.05 2oriA1 ARG 88 HB3 0.00 0.11 -0.11 -0.04 1.80 1.76 2oriA1 ARG 88 HG2 -0.02 -0.11 -0.01 -0.04 1.67 1.49 2oriA1 ARG 88 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.61 2oriA1 ARG 88 HD2 0.08 0.58 0.08 -0.04 3.22 3.93 2oriA1 ARG 88 HD3 0.10 -0.08 0.03 -0.04 3.22 3.23 2oriA1 THR 89 H -0.21 0.15 0.16 -0.55 8.28 7.83 2oriA1 THR 89 HA -0.09 0.28 0.63 -0.75 4.39 4.46 2oriA1 THR 89 HB -0.08 0.03 0.16 -0.04 4.32 4.39 2oriA1 THR 89 HG23 -0.06 0.05 -0.14 -0.04 1.22 1.03 2oriA1 VAL 90 H -0.12 0.28 0.13 -0.55 8.24 7.98 2oriA1 VAL 90 HA -0.42 0.14 0.41 -0.75 4.13 3.50 2oriA1 VAL 90 HB -0.10 -0.02 0.13 -0.04 2.12 2.09 2oriA1 VAL 90 HG13 -0.11 0.03 -0.11 -0.04 0.97 0.74 2oriA1 VAL 90 HG23 -0.10 0.05 -0.06 -0.04 0.95 0.80 2oriA1 ALA 91 H -0.12 0.10 -0.13 -0.55 8.40 7.71 2oriA1 ALA 91 HA -0.08 0.15 0.37 -0.75 4.34 4.02 2oriA1 ALA 91 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2oriA1 GLN 92 H -0.17 0.05 -0.31 -0.55 8.47 7.49 2oriA1 GLN 92 HA -0.07 0.10 0.44 -0.75 4.36 4.07 2oriA1 GLN 92 HB2 -0.37 -0.06 0.20 -0.04 2.15 1.89 2oriA1 GLN 92 HB3 -0.89 0.05 0.03 -0.04 2.02 1.18 2oriA1 GLN 92 HG2 0.02 0.08 0.04 -0.04 2.40 2.49 2oriA1 GLN 92 HG3 -0.09 -0.07 0.03 -0.04 2.39 2.22 2oriA1 GLN 92 HE21 0.05 0.10 -0.05 -0.04 6.97 7.03 2oriA1 GLN 92 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 2oriA1 ALA 93 H -0.34 0.39 -0.15 -0.55 8.40 7.76 2oriA1 ALA 93 HA -0.15 0.07 0.42 -0.75 4.34 3.92 2oriA1 ALA 93 HB3 -0.92 0.04 0.07 -0.04 1.41 0.56 2oriA1 GLU 94 H -0.27 0.54 -0.10 -0.55 8.60 8.22 2oriA1 GLU 94 HA 0.13 0.09 0.46 -0.75 4.29 4.21 2oriA1 GLU 94 HB2 -0.03 0.03 0.12 -0.04 2.09 2.17 2oriA1 GLU 94 HB3 0.05 -0.00 0.03 -0.04 1.99 2.03 2oriA1 GLU 94 HG2 0.27 0.02 0.01 -0.04 2.34 2.61 2oriA1 GLU 94 HG3 -0.18 0.15 0.06 -0.04 2.34 2.33 2oriA1 ALA 95 H -0.03 0.40 -0.22 -0.55 8.40 8.01 2oriA1 ALA 95 HA 0.03 0.04 0.44 -0.75 4.34 4.10 2oriA1 ALA 95 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 2oriA1 LEU 96 H 0.09 0.50 -0.19 -0.55 8.37 8.23 2oriA1 LEU 96 HA 0.16 -0.01 0.34 -0.75 4.35 4.09 2oriA1 LEU 96 HB2 0.34 -0.03 0.08 -0.04 1.64 1.99 2oriA1 LEU 96 HB3 0.19 0.14 0.11 -0.04 1.64 2.04 2oriA1 LEU 96 HG 0.22 0.03 -0.18 -0.04 1.64 1.68 2oriA1 LEU 96 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 2oriA1 LEU 96 HD23 0.33 -0.01 -0.07 -0.04 0.89 1.10 2oriA1 GLU 97 H 0.14 0.39 -0.32 -0.55 8.60 8.26 2oriA1 GLU 97 HA 0.18 0.03 0.36 -0.75 4.29 4.10 2oriA1 GLU 97 HB2 0.14 0.23 0.21 -0.04 2.09 2.63 2oriA1 GLU 97 HB3 0.13 -0.02 -0.01 -0.04 1.99 2.05 2oriA1 GLU 97 HG2 0.35 0.18 0.08 -0.04 2.34 2.90 2oriA1 GLU 97 HG3 0.30 -0.05 0.02 -0.04 2.34 2.57 2oriA1 GLU 98 H 0.06 0.36 -0.20 -0.55 8.60 8.28 2oriA1 GLU 98 HA 0.02 0.03 0.37 -0.75 4.29 3.96 2oriA1 GLU 98 HB2 0.01 0.09 0.14 -0.04 2.09 2.28 2oriA1 GLU 98 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2oriA1 GLU 98 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 2oriA1 GLU 98 HG3 0.04 0.19 0.11 -0.04 2.34 2.64 2oriA1 ILE 99 H 0.01 0.52 -0.06 -0.55 8.25 8.17 2oriA1 ILE 99 HA -0.20 0.00 0.37 -0.75 4.18 3.61 2oriA1 ILE 99 HB 0.02 0.06 0.12 -0.04 1.89 2.05 2oriA1 ILE 99 HG12 -0.09 -0.03 0.00 -0.04 1.49 1.33 2oriA1 ILE 99 HG13 -0.01 0.14 0.05 -0.04 1.21 1.35 2oriA1 ILE 99 HG23 -0.09 0.00 -0.15 -0.04 0.93 0.65 2oriA1 ILE 99 HD13 0.02 -0.05 -0.11 -0.04 0.88 0.70 2oriA1 LEU 100 H 0.07 0.71 -0.15 -0.55 8.37 8.45 2oriA1 LEU 100 HA 0.17 0.08 0.41 -0.75 4.35 4.25 2oriA1 LEU 100 HB2 0.13 0.04 0.00 -0.04 1.64 1.78 2oriA1 LEU 100 HB3 0.16 0.11 -0.29 -0.04 1.64 1.58 2oriA1 LEU 100 HG 0.13 0.05 0.01 -0.04 1.64 1.78 2oriA1 LEU 100 HD13 0.26 0.01 -0.06 -0.04 0.93 1.10 2oriA1 LEU 100 HD23 0.09 0.03 -0.08 -0.04 0.89 0.89 2oriA1 GLU 101 H 0.04 0.46 -0.23 -0.55 8.60 8.32 2oriA1 GLU 101 HA 0.05 0.04 0.48 -0.75 4.29 4.10 2oriA1 GLU 101 HB2 0.05 0.02 0.10 -0.04 2.09 2.21 2oriA1 GLU 101 HB3 0.02 0.10 0.18 -0.04 1.99 2.24 2oriA1 GLU 101 HG2 0.01 0.01 -0.17 -0.04 2.34 2.15 2oriA1 GLU 101 HG3 0.03 -0.01 0.04 -0.04 2.34 2.35 2oriA1 GLU 102 H -0.06 0.49 -0.18 -0.55 8.60 8.31 2oriA1 GLU 102 HA -0.03 0.02 0.48 -0.75 4.29 4.00 2oriA1 GLU 102 HB2 -0.11 -0.06 0.08 -0.04 2.09 1.97 2oriA1 GLU 102 HB3 -0.29 0.15 0.15 -0.04 1.99 1.96 2oriA1 GLU 102 HG2 -0.18 -0.09 -0.02 -0.04 2.34 2.01 2oriA1 GLU 102 HG3 -0.20 0.05 -0.15 -0.04 2.34 2.00 2oriA1 TYR 103 H 0.03 0.27 -0.25 -0.55 8.29 7.78 2oriA1 TYR 103 HA 0.01 0.09 0.61 -0.75 4.56 4.52 2oriA1 TYR 103 HB2 0.01 -0.04 0.05 -0.04 3.06 3.05 2oriA1 TYR 103 HB3 0.02 0.05 0.03 -0.04 2.98 3.04 2oriA1 TYR 103 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.94 2oriA1 TYR 103 HE2 -0.06 -0.06 -0.08 -0.04 6.85 6.62 2oriA1 GLY 104 H 0.10 0.13 -0.59 -0.55 8.43 7.52 2oriA1 GLY 104 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 2oriA1 GLY 104 HA3 0.07 -0.01 0.37 -0.51 4.01 3.93 2oriA1 LYS 105 H 0.15 0.35 -0.19 -0.55 8.42 8.17 2oriA1 LYS 105 HA 0.08 0.23 0.83 -0.75 4.32 4.70 2oriA1 LYS 105 HB2 0.25 -0.13 0.06 -0.04 1.87 2.01 2oriA1 LYS 105 HB3 0.30 -0.02 0.03 -0.04 1.79 2.05 2oriA1 LYS 105 HG2 0.09 0.09 -0.15 -0.04 1.46 1.44 2oriA1 LYS 105 HG3 0.12 0.14 -0.38 -0.04 1.46 1.30 2oriA1 LYS 105 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.58 2oriA1 LYS 105 HD3 0.22 -0.01 -0.06 -0.04 1.68 1.78 2oriA1 LYS 105 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2oriA1 LYS 105 HE3 0.00 0.08 -0.17 -0.04 2.99 2.86 2oriA1 PRO 106 HA 0.08 -0.05 0.39 -0.51 4.44 4.35 2oriA1 PRO 106 HB2 -0.04 0.09 -0.07 -0.04 2.28 2.21 2oriA1 PRO 106 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.96 2oriA1 PRO 106 HG2 -0.05 0.06 -0.05 -0.04 2.03 1.95 2oriA1 PRO 106 HG3 -0.01 -0.00 -0.03 -0.04 2.03 1.95 2oriA1 PRO 106 HD2 0.02 0.23 -0.04 -0.04 3.68 3.85 2oriA1 PRO 106 HD3 0.04 0.05 -0.24 -0.04 3.65 3.46 2oriA1 ILE 107 H -0.02 -0.00 0.07 -0.55 8.25 7.76 2oriA1 ILE 107 HA -0.14 0.08 0.36 -0.75 4.18 3.73 2oriA1 ILE 107 HB -0.35 -0.05 -0.00 -0.04 1.89 1.45 2oriA1 ILE 107 HG12 0.16 0.05 -0.12 -0.04 1.49 1.54 2oriA1 ILE 107 HG13 0.16 -0.01 0.01 -0.04 1.21 1.32 2oriA1 ILE 107 HG23 -0.23 -0.00 -0.36 -0.04 0.93 0.29 2oriA1 ILE 107 HD13 0.26 -0.03 -0.09 -0.04 0.88 0.98 2oriA1 ASP 108 H -0.28 0.61 0.40 -0.55 8.40 8.58 2oriA1 ASP 108 HA -0.42 0.11 0.70 -0.75 4.63 4.26 2oriA1 ASP 108 HB2 -0.24 0.03 0.22 -0.04 2.71 2.68 2oriA1 ASP 108 HB3 -0.41 0.00 0.04 -0.04 2.70 2.29 2oriA1 TYR 109 H -0.13 0.32 0.28 -0.55 8.29 8.21 2oriA1 TYR 109 HA 0.02 0.35 0.82 -0.75 4.56 4.99 2oriA1 TYR 109 HB2 -0.09 -0.07 -0.05 -0.04 3.06 2.82 2oriA1 TYR 109 HB3 -0.03 -0.06 -0.13 -0.04 2.98 2.71 2oriA1 TYR 109 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.04 2oriA1 TYR 109 HE2 -0.03 0.10 -0.01 -0.04 6.85 6.88 2oriA1 VAL 110 H 0.24 0.73 0.26 -0.55 8.24 8.92 2oriA1 VAL 110 HA -0.04 0.13 0.89 -0.75 4.13 4.36 2oriA1 VAL 110 HB -0.03 -0.03 0.10 -0.04 2.12 2.11 2oriA1 VAL 110 HG13 -0.12 -0.03 -0.24 -0.04 0.97 0.53 2oriA1 VAL 110 HG23 -0.69 0.00 -0.16 -0.04 0.95 0.06 2oriA1 ILE 111 H 0.01 0.78 0.28 -0.55 8.25 8.77 2oriA1 ILE 111 HA -0.02 0.29 0.94 -0.75 4.18 4.63 2oriA1 ILE 111 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 2oriA1 ILE 111 HG12 -0.11 0.06 -0.11 -0.04 1.49 1.29 2oriA1 ILE 111 HG13 -0.01 -0.02 -0.21 -0.04 1.21 0.93 2oriA1 ILE 111 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 2oriA1 ILE 111 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 2oriA1 ASN 112 H 0.00 0.75 0.33 -0.55 8.53 9.06 2oriA1 ASN 112 HA 0.02 0.16 0.74 -0.75 4.76 4.93 2oriA1 ASN 112 HB2 0.04 0.01 -0.08 -0.04 2.88 2.81 2oriA1 ASN 112 HB3 0.02 -0.01 0.13 -0.04 2.79 2.88 2oriA1 ASN 112 HD21 0.02 -0.05 -0.16 -0.04 7.03 6.80 2oriA1 ASN 112 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 2oriA1 ILE 113 H 0.02 0.70 0.31 -0.55 8.25 8.73 2oriA1 ILE 113 HA -0.00 0.17 0.65 -0.75 4.18 4.25 2oriA1 ILE 113 HB 0.02 -0.12 0.08 -0.04 1.89 1.82 2oriA1 ILE 113 HG12 0.01 0.05 -0.18 -0.04 1.49 1.33 2oriA1 ILE 113 HG13 0.01 0.10 -0.10 -0.04 1.21 1.18 2oriA1 ILE 113 HG23 0.00 0.00 -0.18 -0.04 0.93 0.71 2oriA1 ILE 113 HD13 0.02 -0.03 -0.23 -0.04 0.88 0.60 2oriA1 GLU 114 H -0.00 0.71 0.34 -0.55 8.60 9.09 2oriA1 GLU 114 HA 0.00 0.02 0.60 -0.75 4.29 4.16 2oriA1 GLU 114 HB2 -0.01 0.04 0.13 -0.04 2.09 2.22 2oriA1 GLU 114 HB3 -0.00 -0.04 -0.08 -0.04 1.99 1.83 2oriA1 GLU 114 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 2oriA1 GLU 114 HG3 0.00 0.09 -0.05 -0.04 2.34 2.34 2oriA1 VAL 115 H 0.00 0.27 0.21 -0.55 8.24 8.17 2oriA1 VAL 115 HA -0.02 0.10 0.78 -0.75 4.13 4.23 2oriA1 VAL 115 HB -0.00 -0.05 -0.03 -0.04 2.12 2.00 2oriA1 VAL 115 HG13 -0.02 0.04 -0.19 -0.04 0.97 0.75 2oriA1 VAL 115 HG23 -0.02 0.03 -0.36 -0.04 0.95 0.55 2oriA1 ASP 116 H -0.01 0.17 0.09 -0.55 8.40 8.10 2oriA1 ASP 116 HA 0.00 0.07 0.44 -0.75 4.63 4.39 2oriA1 ASP 116 HB2 -0.01 0.09 0.13 -0.04 2.71 2.89 2oriA1 ASP 116 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.76 2oriA1 LYS 117 H 0.01 0.19 0.23 -0.55 8.42 8.29 2oriA1 LYS 117 HA 0.02 0.12 0.36 -0.75 4.32 4.06 2oriA1 LYS 117 HB2 0.02 0.04 0.12 -0.04 1.87 2.00 2oriA1 LYS 117 HB3 0.01 0.05 0.19 -0.04 1.79 2.00 2oriA1 LYS 117 HG2 0.01 -0.06 0.10 -0.04 1.46 1.47 2oriA1 LYS 117 HG3 0.01 0.03 -0.19 -0.04 1.46 1.27 2oriA1 LYS 117 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2oriA1 LYS 117 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2oriA1 LYS 117 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 2oriA1 LYS 117 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 2oriA1 ASP 118 H 0.01 0.05 -0.37 -0.55 8.40 7.54 2oriA1 ASP 118 HA 0.02 0.11 0.42 -0.75 4.63 4.42 2oriA1 ASP 118 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.67 2oriA1 ASP 118 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 2oriA1 VAL 119 H 0.01 0.47 -0.31 -0.55 8.24 7.86 2oriA1 VAL 119 HA 0.04 0.21 0.92 -0.75 4.13 4.55 2oriA1 VAL 119 HB 0.01 0.00 0.10 -0.04 2.12 2.19 2oriA1 VAL 119 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2oriA1 VAL 119 HG23 -0.02 0.10 -0.12 -0.04 0.95 0.87 2oriA1 LEU 120 H 0.03 0.36 -0.19 -0.55 8.37 8.03 2oriA1 LEU 120 HA 0.05 0.10 0.41 -0.75 4.35 4.16 2oriA1 LEU 120 HB2 0.03 0.08 0.10 -0.04 1.64 1.81 2oriA1 LEU 120 HB3 0.04 0.18 0.03 -0.04 1.64 1.85 2oriA1 LEU 120 HG 0.02 0.03 -0.15 -0.04 1.64 1.50 2oriA1 LEU 120 HD13 0.02 0.03 -0.13 -0.04 0.93 0.82 2oriA1 LEU 120 HD23 0.02 -0.01 -0.32 -0.04 0.89 0.54 2oriA1 MET 121 H 0.05 0.21 -0.14 -0.55 8.47 8.04 2oriA1 MET 121 HA 0.05 0.07 0.36 -0.75 4.52 4.25 2oriA1 MET 121 HB2 0.04 0.05 0.06 -0.04 2.15 2.25 2oriA1 MET 121 HB3 0.05 0.02 0.03 -0.04 2.03 2.09 2oriA1 MET 121 HG2 0.03 0.04 -0.04 -0.04 2.63 2.62 2oriA1 MET 121 HG3 0.04 0.00 -0.26 -0.04 2.56 2.30 2oriA1 MET 121 HE3 0.02 0.05 0.04 -0.04 2.10 2.17 2oriA1 GLU 122 H 0.09 0.15 -0.35 -0.55 8.60 7.94 2oriA1 GLU 122 HA 0.10 0.05 0.40 -0.75 4.29 4.09 2oriA1 GLU 122 HB2 0.10 -0.00 0.05 -0.04 2.09 2.20 2oriA1 GLU 122 HB3 0.16 0.18 0.06 -0.04 1.99 2.35 2oriA1 GLU 122 HG2 0.19 0.02 -0.04 -0.04 2.34 2.47 2oriA1 GLU 122 HG3 0.26 0.00 -0.27 -0.04 2.34 2.29 2oriA1 ARG 123 H 0.16 0.29 -0.20 -0.55 8.46 8.15 2oriA1 ARG 123 HA 0.38 -0.00 0.37 -0.75 4.34 4.34 2oriA1 ARG 123 HB2 0.10 0.07 0.13 -0.04 1.90 2.17 2oriA1 ARG 123 HB3 0.14 -0.01 0.03 -0.04 1.80 1.92 2oriA1 ARG 123 HG2 0.09 -0.08 -0.01 -0.04 1.67 1.63 2oriA1 ARG 123 HG3 0.05 0.15 -0.02 -0.04 1.67 1.81 2oriA1 ARG 123 HD2 0.01 0.08 -0.09 -0.04 3.22 3.18 2oriA1 ARG 123 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2oriA1 LEU 124 H 0.11 0.43 -0.29 -0.55 8.37 8.08 2oriA1 LEU 124 HA 0.08 0.07 0.67 -0.75 4.35 4.42 2oriA1 LEU 124 HB2 0.06 0.07 0.10 -0.04 1.64 1.82 2oriA1 LEU 124 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 2oriA1 LEU 124 HG 0.07 0.09 -0.08 -0.04 1.64 1.68 2oriA1 LEU 124 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.65 2oriA1 LEU 124 HD23 0.06 -0.04 -0.08 -0.04 0.89 0.79 2oriA1 THR 125 H 0.06 0.61 0.10 -0.55 8.28 8.51 2oriA1 THR 125 HA 0.01 0.26 0.54 -0.75 4.39 4.44 2oriA1 THR 125 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 2oriA1 THR 125 HG23 0.03 0.03 0.01 -0.04 1.22 1.24 2oriA1 GLY 126 H 0.01 0.29 -0.44 -0.55 8.43 7.73 2oriA1 GLY 126 HA2 -0.21 0.15 0.72 -0.51 4.01 4.15 2oriA1 GLY 126 HA3 -0.51 -0.07 0.31 -0.51 4.01 3.23 2oriA1 ARG 127 H -0.06 0.33 -0.38 -0.55 8.46 7.79 2oriA1 ARG 127 HA -0.07 0.15 0.76 -0.75 4.34 4.42 2oriA1 ARG 127 HB2 0.07 0.10 0.22 -0.04 1.90 2.25 2oriA1 ARG 127 HB3 0.00 0.11 0.24 -0.04 1.80 2.11 2oriA1 ARG 127 HG2 -0.05 -0.10 -0.31 -0.04 1.67 1.16 2oriA1 ARG 127 HG3 0.00 0.12 0.05 -0.04 1.67 1.80 2oriA1 ARG 127 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.05 2oriA1 ARG 127 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 2oriA1 ARG 128 H -0.00 0.54 0.31 -0.55 8.46 8.76 2oriA1 ARG 128 HA -0.11 0.34 0.91 -0.75 4.34 4.72 2oriA1 ARG 128 HB2 -0.00 -0.09 -0.03 -0.04 1.90 1.74 2oriA1 ARG 128 HB3 -0.05 -0.05 -0.05 -0.04 1.80 1.61 2oriA1 ARG 128 HG2 -0.09 0.05 -0.43 -0.04 1.67 1.16 2oriA1 ARG 128 HG3 -0.06 -0.07 -0.13 -0.04 1.67 1.37 2oriA1 ARG 128 HD2 -0.04 -0.08 -0.25 -0.04 3.22 2.80 2oriA1 ARG 128 HD3 -0.06 0.27 -0.02 -0.04 3.22 3.37 2oriA1 ILE 129 H -0.36 0.74 0.33 -0.55 8.25 8.41 2oriA1 ILE 129 HA -0.05 0.26 1.03 -0.75 4.18 4.66 2oriA1 ILE 129 HB -1.15 -0.04 -0.07 -0.04 1.89 0.59 2oriA1 ILE 129 HG12 -0.12 0.04 -0.18 -0.04 1.49 1.19 2oriA1 ILE 129 HG13 -0.22 -0.05 -0.39 -0.04 1.21 0.50 2oriA1 ILE 129 HG23 -0.07 0.07 -0.24 -0.04 0.93 0.64 2oriA1 ILE 129 HD13 -0.13 -0.02 -0.09 -0.04 0.88 0.59 2oriA1 CYS 130 H 0.06 0.59 0.12 -0.55 8.50 8.72 2oriA1 CYS 130 HA 0.12 0.21 0.50 -0.75 4.58 4.65 2oriA1 CYS 130 HB2 0.22 0.09 0.05 -0.04 2.97 3.30 2oriA1 CYS 130 HB3 0.11 -0.13 0.20 -0.04 2.97 3.11 2oriA1 SER 131 H 0.20 0.77 0.28 -0.55 8.46 9.17 2oriA1 SER 131 HA 0.33 0.08 0.37 -0.75 4.49 4.50 2oriA1 SER 131 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 2oriA1 SER 131 HB3 0.20 0.05 0.07 -0.04 3.93 4.21 2oriA1 VAL 132 H 0.10 -0.14 -0.41 -0.55 8.24 7.24 2oriA1 VAL 132 HA 0.04 0.29 0.83 -0.75 4.13 4.54 2oriA1 VAL 132 HB 0.05 -0.19 0.07 -0.04 2.12 2.01 2oriA1 VAL 132 HG13 0.03 0.04 -0.15 -0.04 0.97 0.85 2oriA1 VAL 132 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 2oriA1 CYS 133 H 0.07 -0.12 0.02 -0.55 8.50 7.92 2oriA1 CYS 133 HA 0.03 0.36 0.97 -0.75 4.58 5.19 2oriA1 CYS 133 HB2 0.03 0.11 0.10 -0.04 2.97 3.16 2oriA1 CYS 133 HB3 0.04 0.01 -0.03 -0.04 2.97 2.95 2oriA1 GLY 134 H 0.08 0.21 0.02 -0.55 8.43 8.19 2oriA1 GLY 134 HA2 0.07 0.12 0.29 -0.51 4.01 3.98 2oriA1 GLY 134 HA3 0.04 0.13 0.41 -0.51 4.01 4.08 2oriA1 THR 135 H 0.01 -0.06 -0.30 -0.55 8.28 7.39 2oriA1 THR 135 HA -0.06 0.11 0.41 -0.75 4.39 4.09 2oriA1 THR 135 HB -0.05 0.04 0.04 -0.04 4.32 4.31 2oriA1 THR 135 HG23 -0.15 -0.03 -0.14 -0.04 1.22 0.85 2oriA1 THR 136 H -0.16 0.12 0.18 -0.55 8.28 7.87 2oriA1 THR 136 HA -0.09 0.26 1.24 -0.75 4.39 5.05 2oriA1 THR 136 HB -0.03 0.11 0.09 -0.04 4.32 4.45 2oriA1 THR 136 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 2oriA1 TYR 137 H 0.08 0.72 0.44 -0.55 8.29 8.98 2oriA1 TYR 137 HA 0.04 0.21 0.84 -0.75 4.56 4.89 2oriA1 TYR 137 HB2 -0.03 -0.03 0.00 -0.04 3.06 2.96 2oriA1 TYR 137 HB3 0.01 0.13 0.10 -0.04 2.98 3.17 2oriA1 TYR 137 HD2 -0.01 0.16 -0.21 -0.04 7.15 7.05 2oriA1 TYR 137 HE2 -0.00 -0.05 -0.10 -0.04 6.85 6.66 2oriA1 HIS 138 H 0.24 0.66 -0.02 -0.55 8.41 8.75 2oriA1 HIS 138 HA 0.04 0.34 0.82 -0.75 4.63 5.08 2oriA1 HIS 138 HB2 0.13 0.10 -0.18 -0.04 3.26 3.27 2oriA1 HIS 138 HB3 0.14 -0.24 0.02 -0.04 3.20 3.08 2oriA1 HIS 138 HD2 0.13 0.26 0.04 -0.04 6.97 7.35 2oriA1 HIS 138 HE1 -0.52 0.05 -0.02 -0.04 7.75 7.22 2oriA1 LEU 139 H -0.42 0.70 0.20 -0.55 8.37 8.30 2oriA1 LEU 139 HA -0.06 0.05 0.32 -0.75 4.35 3.90 2oriA1 LEU 139 HB2 -0.22 -0.06 0.11 -0.04 1.64 1.44 2oriA1 LEU 139 HB3 -0.10 0.01 0.06 -0.04 1.64 1.57 2oriA1 LEU 139 HG -0.20 0.29 0.11 -0.04 1.64 1.80 2oriA1 LEU 139 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 2oriA1 LEU 139 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 2oriA1 VAL 140 H 0.27 -0.09 -0.39 -0.55 8.24 7.48 2oriA1 VAL 140 HA -0.05 0.29 0.96 -0.75 4.13 4.58 2oriA1 VAL 140 HB -0.77 -0.09 0.04 -0.04 2.12 1.25 2oriA1 VAL 140 HG13 -0.16 0.01 -0.13 -0.04 0.97 0.65 2oriA1 VAL 140 HG23 -0.13 0.00 -0.09 -0.04 0.95 0.69 2oriA1 PHE 141 H -0.10 -0.04 -0.03 -0.55 8.34 7.61 2oriA1 PHE 141 HA 0.00 0.18 0.57 -0.75 4.62 4.63 2oriA1 PHE 141 HB2 -0.21 -0.01 -0.02 -0.04 3.15 2.88 2oriA1 PHE 141 HB3 -0.10 0.00 0.06 -0.04 3.06 2.99 2oriA1 PHE 141 HD2 -0.55 0.05 -0.07 -0.04 7.28 6.67 2oriA1 PHE 141 HE2 -0.17 0.01 -0.11 -0.04 7.38 7.07 2oriA1 PHE 141 HZ -0.07 -0.00 -0.06 -0.04 7.32 7.15 2oriA1 ASN 142 H 0.22 0.31 -0.23 -0.55 8.53 8.29 2oriA1 ASN 142 HA 0.13 0.14 0.50 -0.75 4.76 4.77 2oriA1 ASN 142 HB2 0.12 0.08 -0.20 -0.04 2.88 2.85 2oriA1 ASN 142 HB3 0.17 -0.15 0.06 -0.04 2.79 2.83 2oriA1 ASN 142 HD21 -0.08 0.02 0.08 -0.04 7.03 7.01 2oriA1 ASN 142 HD22 -0.00 -0.04 0.04 -0.04 7.74 7.70 2oriA1 PRO 143 HA 0.09 0.01 0.48 -0.51 4.44 4.51 2oriA1 PRO 143 HB2 0.00 0.13 -0.01 -0.04 2.28 2.36 2oriA1 PRO 143 HB3 0.02 0.16 0.01 -0.04 2.02 2.17 2oriA1 PRO 143 HG2 0.04 0.00 -0.04 -0.04 2.03 1.99 2oriA1 PRO 143 HG3 0.03 0.07 -0.01 -0.04 2.03 2.08 2oriA1 PRO 143 HD2 0.09 0.05 -0.03 -0.04 3.68 3.75 2oriA1 PRO 143 HD3 0.09 0.14 -0.30 -0.04 3.65 3.54 2oriA1 PRO 144 HA -0.16 -0.02 0.48 -0.51 4.44 4.23 2oriA1 PRO 144 HB2 -0.31 0.27 0.05 -0.04 2.28 2.24 2oriA1 PRO 144 HB3 -0.97 -0.08 0.06 -0.04 2.02 0.99 2oriA1 PRO 144 HG2 -0.15 0.03 -0.22 -0.04 2.03 1.65 2oriA1 PRO 144 HG3 -0.26 -0.11 -0.00 -0.04 2.03 1.62 2oriA1 PRO 144 HD2 -0.07 0.11 0.11 -0.04 3.68 3.79 2oriA1 PRO 144 HD3 -0.16 0.07 0.06 -0.04 3.65 3.58 2oriA1 LYS 145 H -0.05 0.04 0.12 -0.55 8.42 7.97 2oriA1 LYS 145 HA -0.01 0.12 0.43 -0.75 4.32 4.10 2oriA1 LYS 145 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.86 2oriA1 LYS 145 HB3 -0.01 0.02 0.00 -0.04 1.79 1.77 2oriA1 LYS 145 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 2oriA1 LYS 145 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 2oriA1 LYS 145 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2oriA1 LYS 145 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2oriA1 LYS 145 HE2 0.03 -0.06 0.04 -0.04 2.99 2.96 2oriA1 LYS 145 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 2oriA1 THR 146 H -0.07 0.08 -0.15 -0.55 8.28 7.59 2oriA1 THR 146 HA -0.04 0.24 0.84 -0.75 4.39 4.67 2oriA1 THR 146 HB -0.05 -0.06 -0.00 -0.04 4.32 4.17 2oriA1 THR 146 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.06 2oriA1 PRO 147 HA -0.08 -0.00 0.42 -0.51 4.44 4.27 2oriA1 PRO 147 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 2oriA1 PRO 147 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 2oriA1 PRO 147 HG2 -0.03 0.00 0.08 -0.04 2.03 2.05 2oriA1 PRO 147 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2oriA1 PRO 147 HD2 -0.03 0.08 0.22 -0.04 3.68 3.91 2oriA1 PRO 147 HD3 -0.04 0.23 0.04 -0.04 3.65 3.85 2oriA1 GLY 148 H -0.09 0.11 0.14 -0.55 8.43 8.04 2oriA1 GLY 148 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.78 2oriA1 GLY 148 HA3 -0.04 0.14 0.44 -0.51 4.01 4.04 2oriA1 ILE 149 H -0.11 0.49 -0.38 -0.55 8.25 7.70 2oriA1 ILE 149 HA -0.05 0.29 0.98 -0.75 4.18 4.64 2oriA1 ILE 149 HB -0.03 -0.02 -0.13 -0.04 1.89 1.67 2oriA1 ILE 149 HG12 -0.05 0.09 -0.23 -0.04 1.49 1.25 2oriA1 ILE 149 HG13 -0.07 -0.09 -0.27 -0.04 1.21 0.74 2oriA1 ILE 149 HG23 -0.02 0.00 -0.26 -0.04 0.93 0.60 2oriA1 ILE 149 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.70 2oriA1 CYS 150 H -0.03 0.54 0.01 -0.55 8.50 8.48 2oriA1 CYS 150 HA -0.17 0.09 0.48 -0.75 4.58 4.23 2oriA1 CYS 150 HB2 0.09 0.09 0.03 -0.04 2.97 3.14 2oriA1 CYS 150 HB3 0.05 -0.21 0.13 -0.04 2.97 2.90 2oriA1 ASP 151 H 0.07 0.18 0.18 -0.55 8.40 8.28 2oriA1 ASP 151 HA 0.01 0.11 0.37 -0.75 4.63 4.37 2oriA1 ASP 151 HB2 0.18 -0.05 0.11 -0.04 2.71 2.91 2oriA1 ASP 151 HB3 0.07 0.09 -0.00 -0.04 2.70 2.82 2oriA1 LYS 152 H 0.12 -0.06 -0.19 -0.55 8.42 7.73 2oriA1 LYS 152 HA 0.04 0.21 0.53 -0.75 4.32 4.35 2oriA1 LYS 152 HB2 0.07 -0.16 0.08 -0.04 1.87 1.81 2oriA1 LYS 152 HB3 0.04 0.10 -0.03 -0.04 1.79 1.86 2oriA1 LYS 152 HG2 0.04 0.10 -0.01 -0.04 1.46 1.54 2oriA1 LYS 152 HG3 0.09 -0.10 0.01 -0.04 1.46 1.41 2oriA1 LYS 152 HD2 0.04 -0.11 -0.00 -0.04 1.69 1.58 2oriA1 LYS 152 HD3 0.02 0.08 -0.02 -0.04 1.68 1.72 2oriA1 LYS 152 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.99 2oriA1 LYS 152 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 2oriA1 ASP 153 H 0.05 -0.11 -0.05 -0.55 8.40 7.74 2oriA1 ASP 153 HA 0.02 0.34 0.91 -0.75 4.63 5.15 2oriA1 ASP 153 HB2 0.03 0.07 0.10 -0.04 2.71 2.86 2oriA1 ASP 153 HB3 0.03 0.10 -0.08 -0.04 2.70 2.71 2oriA1 GLY 154 H 0.02 0.33 -0.08 -0.55 8.43 8.15 2oriA1 GLY 154 HA2 -0.00 0.12 0.28 -0.51 4.01 3.91 2oriA1 GLY 154 HA3 0.01 0.14 0.40 -0.51 4.01 4.05 2oriA1 GLY 155 H 0.03 -0.12 -0.40 -0.55 8.43 7.40 2oriA1 GLY 155 HA2 0.02 0.15 0.39 -0.51 4.01 4.07 2oriA1 GLY 155 HA3 0.04 -0.10 0.27 -0.51 4.01 3.71 2oriA1 GLU 156 H 0.03 0.11 0.20 -0.55 8.60 8.40 2oriA1 GLU 156 HA 0.01 0.31 0.67 -0.75 4.29 4.53 2oriA1 GLU 156 HB2 0.05 -0.09 0.13 -0.04 2.09 2.13 2oriA1 GLU 156 HB3 0.04 0.14 0.11 -0.04 1.99 2.23 2oriA1 GLU 156 HG2 0.01 0.09 0.09 -0.04 2.34 2.48 2oriA1 GLU 156 HG3 0.02 -0.07 0.13 -0.04 2.34 2.38 2oriA1 LEU 157 H 0.01 0.64 0.29 -0.55 8.37 8.77 2oriA1 LEU 157 HA 0.07 0.16 0.71 -0.75 4.35 4.53 2oriA1 LEU 157 HB2 -0.03 -0.02 -0.05 -0.04 1.64 1.49 2oriA1 LEU 157 HB3 -0.03 -0.04 -0.15 -0.04 1.64 1.39 2oriA1 LEU 157 HG -0.10 0.06 -0.73 -0.04 1.64 0.83 2oriA1 LEU 157 HD13 -0.29 -0.00 -0.25 -0.04 0.93 0.35 2oriA1 LEU 157 HD23 0.03 -0.04 -0.49 -0.04 0.89 0.35 2oriA1 TYR 158 H -0.13 0.53 0.35 -0.55 8.29 8.49 2oriA1 TYR 158 HA 0.00 0.20 0.78 -0.75 4.56 4.78 2oriA1 TYR 158 HB2 0.01 -0.00 0.08 -0.04 3.06 3.10 2oriA1 TYR 158 HB3 0.01 0.05 -0.19 -0.04 2.98 2.80 2oriA1 TYR 158 HD2 0.02 0.09 -0.37 -0.04 7.15 6.84 2oriA1 TYR 158 HE2 0.02 -0.03 -0.32 -0.04 6.85 6.49 2oriA1 GLN 159 H 0.20 0.22 0.13 -0.55 8.47 8.47 2oriA1 GLN 159 HA -0.07 0.23 0.96 -0.75 4.36 4.73 2oriA1 GLN 159 HB2 0.01 0.02 0.03 -0.04 2.15 2.16 2oriA1 GLN 159 HB3 0.05 -0.06 0.12 -0.04 2.02 2.10 2oriA1 GLN 159 HG2 0.03 0.06 -0.17 -0.04 2.40 2.28 2oriA1 GLN 159 HG3 -0.01 0.16 0.11 -0.04 2.39 2.61 2oriA1 GLN 159 HE21 -0.00 -0.11 0.11 -0.04 6.97 6.92 2oriA1 GLN 159 HE22 0.00 0.15 0.10 -0.04 7.69 7.90 2oriA1 ARG 160 H -0.03 0.17 0.05 -0.55 8.46 8.10 2oriA1 ARG 160 HA 0.32 0.05 0.38 -0.75 4.34 4.33 2oriA1 ARG 160 HB2 0.03 0.07 0.08 -0.04 1.90 2.03 2oriA1 ARG 160 HB3 0.07 -0.09 -0.04 -0.04 1.80 1.70 2oriA1 ARG 160 HG2 0.13 -0.06 0.01 -0.04 1.67 1.71 2oriA1 ARG 160 HG3 0.26 0.06 -0.01 -0.04 1.67 1.94 2oriA1 ARG 160 HD2 0.10 0.02 -0.06 -0.04 3.22 3.24 2oriA1 ARG 160 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 2oriA1 ALA 161 H 0.11 0.14 0.16 -0.55 8.40 8.26 2oriA1 ALA 161 HA 0.06 0.15 0.36 -0.75 4.34 4.15 2oriA1 ALA 161 HB3 0.04 0.02 0.10 -0.04 1.41 1.52 2oriA1 ASP 162 H 0.06 0.03 -0.29 -0.55 8.40 7.64 2oriA1 ASP 162 HA 0.03 0.18 0.57 -0.75 4.63 4.66 2oriA1 ASP 162 HB2 0.04 0.04 0.09 -0.04 2.71 2.83 2oriA1 ASP 162 HB3 0.04 0.08 0.00 -0.04 2.70 2.79 2oriA1 ASP 163 H 0.04 0.52 -0.54 -0.55 8.40 7.87 2oriA1 ASP 163 HA 0.03 0.07 0.54 -0.75 4.63 4.52 2oriA1 ASP 163 HB2 0.02 0.16 0.08 -0.04 2.71 2.93 2oriA1 ASP 163 HB3 0.02 0.14 0.07 -0.04 2.70 2.89 2oriA1 ASN 164 H 0.03 0.21 -0.70 -0.55 8.53 7.53 2oriA1 ASN 164 HA 0.02 0.21 0.82 -0.75 4.76 5.06 2oriA1 ASN 164 HB2 0.01 -0.06 0.11 -0.04 2.88 2.90 2oriA1 ASN 164 HB3 0.02 0.17 0.02 -0.04 2.79 2.95 2oriA1 ASN 164 HD21 0.02 0.02 0.10 -0.04 7.03 7.13 2oriA1 ASN 164 HD22 0.02 0.57 0.21 -0.04 7.74 8.50 2oriA1 GLU 165 H 0.01 0.22 0.14 -0.55 8.60 8.43 2oriA1 GLU 165 HA 0.02 0.05 0.33 -0.75 4.29 3.93 2oriA1 GLU 165 HB2 0.01 0.06 0.14 -0.04 2.09 2.27 2oriA1 GLU 165 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 2oriA1 GLU 165 HG2 0.01 0.02 -0.32 -0.04 2.34 2.01 2oriA1 GLU 165 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 2oriA1 GLU 166 H 0.01 0.10 -0.15 -0.55 8.60 8.01 2oriA1 GLU 166 HA 0.01 0.08 0.45 -0.75 4.29 4.07 2oriA1 GLU 166 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 2oriA1 GLU 166 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 2oriA1 GLU 166 HG2 0.01 0.06 -0.17 -0.04 2.34 2.20 2oriA1 GLU 166 HG3 0.01 -0.02 0.07 -0.04 2.34 2.35 2oriA1 THR 167 H 0.02 0.12 -0.08 -0.55 8.28 7.78 2oriA1 THR 167 HA 0.02 0.15 0.43 -0.75 4.39 4.23 2oriA1 THR 167 HB 0.02 0.10 0.15 -0.04 4.32 4.55 2oriA1 THR 167 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.98 2oriA1 VAL 168 H 0.02 0.63 -0.05 -0.55 8.24 8.29 2oriA1 VAL 168 HA 0.03 0.03 0.46 -0.75 4.13 3.90 2oriA1 VAL 168 HB 0.03 0.05 0.00 -0.04 2.12 2.16 2oriA1 VAL 168 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.77 2oriA1 VAL 168 HG23 0.03 0.04 -0.12 -0.04 0.95 0.87 2oriA1 SER 169 H 0.02 0.56 -0.15 -0.55 8.46 8.34 2oriA1 SER 169 HA 0.02 -0.04 0.42 -0.75 4.49 4.14 2oriA1 SER 169 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 2oriA1 SER 169 HB3 0.02 0.16 0.16 -0.04 3.93 4.23 2oriA1 LYS 170 H 0.02 0.41 -0.20 -0.55 8.42 8.09 2oriA1 LYS 170 HA 0.02 -0.04 0.51 -0.75 4.32 4.05 2oriA1 LYS 170 HB2 0.01 -0.00 0.19 -0.04 1.87 2.03 2oriA1 LYS 170 HB3 0.02 0.18 0.25 -0.04 1.79 2.19 2oriA1 LYS 170 HG2 0.02 0.18 0.03 -0.04 1.46 1.64 2oriA1 LYS 170 HG3 0.02 0.02 -0.23 -0.04 1.46 1.23 2oriA1 LYS 170 HD2 0.02 -0.13 0.14 -0.04 1.69 1.68 2oriA1 LYS 170 HD3 0.01 -0.01 0.06 -0.04 1.68 1.71 2oriA1 LYS 170 HE2 0.02 0.05 -0.02 -0.04 2.99 2.99 2oriA1 LYS 170 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 2oriA1 ARG 171 H 0.03 0.60 -0.03 -0.55 8.46 8.51 2oriA1 ARG 171 HA 0.03 0.17 0.57 -0.75 4.34 4.35 2oriA1 ARG 171 HB2 0.03 0.09 0.26 -0.04 1.90 2.24 2oriA1 ARG 171 HB3 0.04 -0.15 0.08 -0.04 1.80 1.73 2oriA1 ARG 171 HG2 0.04 -0.05 0.10 -0.04 1.67 1.72 2oriA1 ARG 171 HG3 0.03 0.15 0.20 -0.04 1.67 2.01 2oriA1 ARG 171 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2oriA1 ARG 171 HD3 0.04 0.05 -0.16 -0.04 3.22 3.10 2oriA1 LEU 172 H 0.03 0.65 -0.07 -0.55 8.37 8.43 2oriA1 LEU 172 HA 0.02 -0.04 0.52 -0.75 4.35 4.10 2oriA1 LEU 172 HB2 0.02 0.14 0.20 -0.04 1.64 1.96 2oriA1 LEU 172 HB3 0.02 -0.09 0.08 -0.04 1.64 1.61 2oriA1 LEU 172 HG 0.03 0.21 0.05 -0.04 1.64 1.89 2oriA1 LEU 172 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.85 2oriA1 LEU 172 HD23 0.03 -0.02 0.04 -0.04 0.89 0.90 2oriA1 GLU 173 H 0.02 0.61 -0.08 -0.55 8.60 8.61 2oriA1 GLU 173 HA 0.01 -0.05 0.41 -0.75 4.29 3.91 2oriA1 GLU 173 HB2 0.01 0.05 0.19 -0.04 2.09 2.31 2oriA1 GLU 173 HB3 0.02 0.16 0.30 -0.04 1.99 2.42 2oriA1 GLU 173 HG2 0.01 -0.02 -0.20 -0.04 2.34 2.09 2oriA1 GLU 173 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 2oriA1 VAL 174 H 0.02 0.80 0.07 -0.55 8.24 8.58 2oriA1 VAL 174 HA 0.01 -0.03 0.43 -0.75 4.13 3.79 2oriA1 VAL 174 HB 0.02 0.17 0.23 -0.04 2.12 2.49 2oriA1 VAL 174 HG13 0.01 -0.06 -0.05 -0.04 0.97 0.84 2oriA1 VAL 174 HG23 0.02 0.02 0.11 -0.04 0.95 1.06 2oriA1 ASN 175 H 0.02 0.61 -0.11 -0.55 8.53 8.50 2oriA1 ASN 175 HA 0.01 0.06 0.67 -0.75 4.76 4.75 2oriA1 ASN 175 HB2 0.02 0.14 0.22 -0.04 2.88 3.23 2oriA1 ASN 175 HB3 0.02 -0.11 0.10 -0.04 2.79 2.76 2oriA1 ASN 175 HD21 0.04 -0.07 0.05 -0.04 7.03 7.00 2oriA1 ASN 175 HD22 0.03 0.50 0.22 -0.04 7.74 8.44 2oriA1 MET 176 H 0.02 0.83 0.04 -0.55 8.47 8.80 2oriA1 MET 176 HA 0.01 -0.05 0.55 -0.75 4.52 4.27 2oriA1 MET 176 HB2 0.01 0.19 0.23 -0.04 2.15 2.55 2oriA1 MET 176 HB3 0.01 -0.08 0.06 -0.04 2.03 1.98 2oriA1 MET 176 HG2 0.01 -0.11 0.13 -0.04 2.63 2.62 2oriA1 MET 176 HG3 0.02 0.17 0.17 -0.04 2.56 2.87 2oriA1 MET 176 HE3 0.01 0.03 -0.14 -0.04 2.10 1.97 2oriA1 LYS 177 H 0.01 0.49 -0.15 -0.55 8.42 8.21 2oriA1 LYS 177 HA 0.00 0.05 0.44 -0.75 4.32 4.06 2oriA1 LYS 177 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 2oriA1 LYS 177 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 2oriA1 LYS 177 HG2 0.00 0.23 0.15 -0.04 1.46 1.81 2oriA1 LYS 177 HG3 -0.00 -0.05 -0.08 -0.04 1.46 1.30 2oriA1 LYS 177 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 2oriA1 LYS 177 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2oriA1 LYS 177 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2oriA1 LYS 177 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2oriA1 GLN 178 H 0.00 0.31 -0.49 -0.55 8.47 7.75 2oriA1 GLN 178 HA -0.01 0.06 0.73 -0.75 4.36 4.37 2oriA1 GLN 178 HB2 -0.01 0.12 0.16 -0.04 2.15 2.38 2oriA1 GLN 178 HB3 -0.03 -0.08 0.11 -0.04 2.02 1.98 2oriA1 GLN 178 HG2 -0.01 0.23 0.13 -0.04 2.40 2.71 2oriA1 GLN 178 HG3 -0.02 0.03 0.15 -0.04 2.39 2.51 2oriA1 GLN 178 HE21 -0.02 -0.07 0.03 -0.04 6.97 6.87 2oriA1 GLN 178 HE22 -0.01 0.10 0.01 -0.04 7.69 7.74 2oriA1 THR 179 H 0.01 0.41 -0.14 -0.55 8.28 8.00 2oriA1 THR 179 HA 0.02 0.00 0.35 -0.75 4.39 4.00 2oriA1 THR 179 HB 0.01 0.12 0.23 -0.04 4.32 4.65 2oriA1 THR 179 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.05 2oriA1 GLN 180 H 0.01 0.26 -0.03 -0.55 8.47 8.16 2oriA1 GLN 180 HA 0.02 0.02 0.33 -0.75 4.36 3.98 2oriA1 GLN 180 HB2 0.01 0.02 0.11 -0.04 2.15 2.24 2oriA1 GLN 180 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 2oriA1 GLN 180 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 2oriA1 GLN 180 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 2oriA1 GLN 180 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 2oriA1 GLN 180 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 2oriA1 PRO 181 HA 0.02 0.07 0.48 -0.51 4.44 4.49 2oriA1 PRO 181 HB2 -0.02 -0.07 -0.01 -0.04 2.28 2.14 2oriA1 PRO 181 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2oriA1 PRO 181 HG2 -0.02 0.33 0.04 -0.04 2.03 2.34 2oriA1 PRO 181 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2oriA1 PRO 181 HD2 0.00 -0.05 -0.40 -0.04 3.68 3.19 2oriA1 PRO 181 HD3 0.00 0.13 0.02 -0.04 3.65 3.75 2oriA1 LEU 182 H 0.01 0.48 -0.30 -0.55 8.37 8.01 2oriA1 LEU 182 HA -0.06 -0.02 0.39 -0.75 4.35 3.91 2oriA1 LEU 182 HB2 0.04 0.20 0.09 -0.04 1.64 1.94 2oriA1 LEU 182 HB3 0.12 -0.02 -0.15 -0.04 1.64 1.55 2oriA1 LEU 182 HG -0.05 0.05 -0.21 -0.04 1.64 1.39 2oriA1 LEU 182 HD13 0.01 -0.04 -0.24 -0.04 0.93 0.62 2oriA1 LEU 182 HD23 -0.12 -0.05 -0.32 -0.04 0.89 0.36 2oriA1 LEU 183 H 0.06 0.56 -0.05 -0.55 8.37 8.40 2oriA1 LEU 183 HA 0.14 0.02 0.35 -0.75 4.35 4.11 2oriA1 LEU 183 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 2oriA1 LEU 183 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.61 2oriA1 LEU 183 HG 0.05 0.24 -0.01 -0.04 1.64 1.88 2oriA1 LEU 183 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.79 2oriA1 LEU 183 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 2oriA1 ASP 184 H 0.04 0.68 -0.09 -0.55 8.40 8.48 2oriA1 ASP 184 HA 0.01 0.03 0.37 -0.75 4.63 4.28 2oriA1 ASP 184 HB2 0.03 0.06 0.13 -0.04 2.71 2.89 2oriA1 ASP 184 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.64 2oriA1 PHE 185 H 0.10 0.50 -0.26 -0.55 8.34 8.13 2oriA1 PHE 185 HA -0.15 0.01 0.39 -0.75 4.62 4.12 2oriA1 PHE 185 HB2 -0.19 0.03 0.15 -0.04 3.15 3.10 2oriA1 PHE 185 HB3 -0.36 0.11 0.19 -0.04 3.06 2.96 2oriA1 PHE 185 HD2 -0.91 0.02 -0.15 -0.04 7.28 6.20 2oriA1 PHE 185 HE2 -0.23 0.02 -0.08 -0.04 7.38 7.05 2oriA1 PHE 185 HZ -0.08 0.04 -0.17 -0.04 7.32 7.08 2oriA1 TYR 186 H 0.14 0.55 -0.14 -0.55 8.29 8.29 2oriA1 TYR 186 HA -0.21 0.09 0.58 -0.75 4.56 4.27 2oriA1 TYR 186 HB2 0.06 0.08 0.06 -0.04 3.06 3.22 2oriA1 TYR 186 HB3 -0.04 -0.04 -0.06 -0.04 2.98 2.80 2oriA1 TYR 186 HD2 0.03 0.03 -0.09 -0.04 7.15 7.09 2oriA1 TYR 186 HE2 0.24 -0.01 -0.09 -0.04 6.85 6.95 2oriA1 SER 187 H 0.03 0.62 -0.12 -0.55 8.46 8.44 2oriA1 SER 187 HA -0.01 -0.01 0.48 -0.75 4.49 4.20 2oriA1 SER 187 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 2oriA1 SER 187 HB3 -0.01 0.05 0.12 -0.04 3.93 4.05 2oriA1 GLU 188 H -0.12 0.44 -0.31 -0.55 8.60 8.06 2oriA1 GLU 188 HA -0.10 0.01 0.38 -0.75 4.29 3.83 2oriA1 GLU 188 HB2 -0.14 0.10 0.14 -0.04 2.09 2.15 2oriA1 GLU 188 HB3 -0.30 0.15 0.14 -0.04 1.99 1.94 2oriA1 GLU 188 HG2 -0.10 -0.04 0.04 -0.04 2.34 2.20 2oriA1 GLU 188 HG3 -0.14 -0.08 -0.00 -0.04 2.34 2.08 2oriA1 LYS 189 H -0.31 0.25 -0.14 -0.55 8.42 7.67 2oriA1 LYS 189 HA -0.20 0.02 0.41 -0.75 4.32 3.79 2oriA1 LYS 189 HB2 -0.62 -0.00 0.12 -0.04 1.87 1.32 2oriA1 LYS 189 HB3 -0.55 0.02 0.01 -0.04 1.79 1.23 2oriA1 LYS 189 HG2 -0.66 0.19 0.10 -0.04 1.46 1.05 2oriA1 LYS 189 HG3 -0.17 -0.08 -0.02 -0.04 1.46 1.15 2oriA1 LYS 189 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 2oriA1 LYS 189 HD3 -0.23 0.01 0.00 -0.04 1.68 1.43 2oriA1 LYS 189 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 2oriA1 LYS 189 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2oriA1 GLY 190 H -0.20 0.22 -0.56 -0.55 8.43 7.34 2oriA1 GLY 190 HA2 -0.04 0.06 0.29 -0.51 4.01 3.81 2oriA1 GLY 190 HA3 -0.02 0.15 0.68 -0.51 4.01 4.30 2oriA1 TYR 191 H -0.49 0.15 -0.07 -0.55 8.29 7.34 2oriA1 TYR 191 HA 0.11 0.28 0.94 -0.75 4.56 5.13 2oriA1 TYR 191 HB2 -0.01 0.09 0.19 -0.04 3.06 3.29 2oriA1 TYR 191 HB3 -0.05 0.11 -0.08 -0.04 2.98 2.92 2oriA1 TYR 191 HD2 -0.01 -0.04 -0.26 -0.04 7.15 6.80 2oriA1 TYR 191 HE2 0.02 -0.06 -0.12 -0.04 6.85 6.65 2oriA1 LEU 192 H 0.04 0.15 -0.07 -0.55 8.37 7.95 2oriA1 LEU 192 HA 0.11 0.15 0.73 -0.75 4.35 4.59 2oriA1 LEU 192 HB2 0.11 -0.10 -0.20 -0.04 1.64 1.41 2oriA1 LEU 192 HB3 0.05 0.01 -0.04 -0.04 1.64 1.61 2oriA1 LEU 192 HG 0.05 -0.01 -0.39 -0.04 1.64 1.24 2oriA1 LEU 192 HD13 0.08 0.03 -0.07 -0.04 0.93 0.93 2oriA1 LEU 192 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 2oriA1 VAL 193 H 0.04 0.69 0.37 -0.55 8.24 8.79 2oriA1 VAL 193 HA -0.01 0.14 0.84 -0.75 4.13 4.34 2oriA1 VAL 193 HB -0.14 -0.03 0.05 -0.04 2.12 1.95 2oriA1 VAL 193 HG13 -0.13 0.00 -0.11 -0.04 0.97 0.69 2oriA1 VAL 193 HG23 -0.12 0.04 -0.27 -0.04 0.95 0.56 2oriA1 ASN 194 H -0.02 0.19 0.13 -0.55 8.53 8.28 2oriA1 ASN 194 HA -0.01 0.16 0.93 -0.75 4.76 5.09 2oriA1 ASN 194 HB2 -0.01 0.02 0.09 -0.04 2.88 2.93 2oriA1 ASN 194 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.70 2oriA1 ASN 194 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 2oriA1 ASN 194 HD22 0.00 0.04 -0.01 -0.04 7.74 7.72 2oriA1 VAL 195 H -0.02 0.66 0.36 -0.55 8.24 8.70 2oriA1 VAL 195 HA -0.04 0.18 0.91 -0.75 4.13 4.43 2oriA1 VAL 195 HB -0.03 -0.02 -0.05 -0.04 2.12 1.98 2oriA1 VAL 195 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.62 2oriA1 VAL 195 HG23 -0.07 0.02 -0.31 -0.04 0.95 0.55 2oriA1 ASN 196 H -0.03 0.21 0.11 -0.55 8.53 8.28 2oriA1 ASN 196 HA -0.02 0.06 0.60 -0.75 4.76 4.65 2oriA1 ASN 196 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 2oriA1 ASN 196 HB3 -0.02 0.04 0.17 -0.04 2.79 2.93 2oriA1 ASN 196 HD21 -0.02 0.05 -0.08 -0.04 7.03 6.94 2oriA1 ASN 196 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 2oriA1 GLY 197 H -0.02 0.60 0.33 -0.55 8.43 8.79 2oriA1 GLY 197 HA2 -0.02 0.13 0.60 -0.51 4.01 4.20 2oriA1 GLY 197 HA3 -0.02 0.04 0.23 -0.51 4.01 3.75 2oriA1 GLN 198 H -0.04 0.07 -0.26 -0.55 8.47 7.70 2oriA1 GLN 198 HA -0.09 0.22 0.77 -0.75 4.36 4.51 2oriA1 GLN 198 HB2 -0.04 -0.01 0.16 -0.04 2.15 2.21 2oriA1 GLN 198 HB3 -0.06 0.02 0.20 -0.04 2.02 2.13 2oriA1 GLN 198 HG2 -0.07 0.09 0.01 -0.04 2.40 2.39 2oriA1 GLN 198 HG3 -0.04 0.02 0.07 -0.04 2.39 2.40 2oriA1 GLN 198 HE21 -0.03 -0.02 0.04 -0.04 6.97 6.93 2oriA1 GLN 198 HE22 -0.05 0.09 0.03 -0.04 7.69 7.72 2oriA1 ARG 199 H -0.06 0.42 -0.41 -0.55 8.46 7.86 2oriA1 ARG 199 HA -0.05 0.13 0.63 -0.75 4.34 4.30 2oriA1 ARG 199 HB2 -0.03 0.07 -0.15 -0.04 1.90 1.74 2oriA1 ARG 199 HB3 -0.03 -0.10 0.07 -0.04 1.80 1.70 2oriA1 ARG 199 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 2oriA1 ARG 199 HG3 -0.03 -0.03 -0.45 -0.04 1.67 1.11 2oriA1 ARG 199 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2oriA1 ARG 199 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.09 2oriA1 ASP 200 H -0.03 0.12 0.12 -0.55 8.40 8.06 2oriA1 ASP 200 HA -0.04 0.15 0.43 -0.75 4.63 4.41 2oriA1 ASP 200 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.74 2oriA1 ASP 200 HB3 -0.00 -0.03 0.11 -0.04 2.70 2.74 2oriA1 ILE 201 H -0.01 0.21 0.20 -0.55 8.25 8.10 2oriA1 ILE 201 HA -0.00 0.14 0.36 -0.75 4.18 3.92 2oriA1 ILE 201 HB 0.00 -0.01 0.15 -0.04 1.89 1.99 2oriA1 ILE 201 HG12 -0.01 0.01 0.06 -0.04 1.49 1.51 2oriA1 ILE 201 HG13 -0.01 -0.00 0.14 -0.04 1.21 1.30 2oriA1 ILE 201 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 2oriA1 ILE 201 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 2oriA1 GLN 202 H 0.02 0.11 -0.13 -0.55 8.47 7.92 2oriA1 GLN 202 HA 0.10 0.13 0.48 -0.75 4.36 4.32 2oriA1 GLN 202 HB2 0.03 -0.02 0.03 -0.04 2.15 2.15 2oriA1 GLN 202 HB3 0.06 0.06 0.00 -0.04 2.02 2.10 2oriA1 GLN 202 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 2oriA1 GLN 202 HG3 0.03 0.07 0.01 -0.04 2.39 2.45 2oriA1 GLN 202 HE21 0.03 0.05 -0.02 -0.04 6.97 6.99 2oriA1 GLN 202 HE22 0.09 0.02 0.00 -0.04 7.69 7.77 2oriA1 ASP 203 H 0.02 0.14 -0.33 -0.55 8.40 7.68 2oriA1 ASP 203 HA 0.01 0.10 0.48 -0.75 4.63 4.46 2oriA1 ASP 203 HB2 -0.01 0.07 0.06 -0.04 2.71 2.80 2oriA1 ASP 203 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 2oriA1 VAL 204 H 0.02 0.44 -0.24 -0.55 8.24 7.91 2oriA1 VAL 204 HA -0.00 0.10 0.39 -0.75 4.13 3.86 2oriA1 VAL 204 HB 0.03 0.10 0.11 -0.04 2.12 2.32 2oriA1 VAL 204 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2oriA1 VAL 204 HG23 -0.02 0.11 -0.07 -0.04 0.95 0.93 2oriA1 TYR 205 H 0.15 0.49 -0.11 -0.55 8.29 8.27 2oriA1 TYR 205 HA -0.01 0.00 0.32 -0.75 4.56 4.12 2oriA1 TYR 205 HB2 -0.01 0.03 0.11 -0.04 3.06 3.15 2oriA1 TYR 205 HB3 -0.01 0.06 0.10 -0.04 2.98 3.10 2oriA1 TYR 205 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 2oriA1 TYR 205 HE2 0.03 0.04 -0.09 -0.04 6.85 6.78 2oriA1 ALA 206 H 0.01 0.42 -0.38 -0.55 8.40 7.91 2oriA1 ALA 206 HA -0.17 0.02 0.37 -0.75 4.34 3.81 2oriA1 ALA 206 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 2oriA1 ASP 207 H -0.07 0.37 -0.23 -0.55 8.40 7.92 2oriA1 ASP 207 HA -0.09 0.04 0.44 -0.75 4.63 4.27 2oriA1 ASP 207 HB2 -0.06 0.17 0.15 -0.04 2.71 2.93 2oriA1 ASP 207 HB3 -0.07 -0.03 0.02 -0.04 2.70 2.58 2oriA1 VAL 208 H -0.13 0.35 -0.19 -0.55 8.24 7.72 2oriA1 VAL 208 HA -0.13 0.03 0.35 -0.75 4.13 3.63 2oriA1 VAL 208 HB -0.15 0.07 0.13 -0.04 2.12 2.12 2oriA1 VAL 208 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 2oriA1 VAL 208 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 2oriA1 LYS 209 H -0.50 0.79 -0.05 -0.55 8.42 8.11 2oriA1 LYS 209 HA -0.18 0.03 0.35 -0.75 4.32 3.77 2oriA1 LYS 209 HB2 -0.92 -0.01 0.06 -0.04 1.87 0.95 2oriA1 LYS 209 HB3 -0.30 0.09 0.07 -0.04 1.79 1.60 2oriA1 LYS 209 HG2 -0.03 -0.00 -0.11 -0.04 1.46 1.28 2oriA1 LYS 209 HG3 0.09 0.01 0.02 -0.04 1.46 1.53 2oriA1 LYS 209 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.53 2oriA1 LYS 209 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 2oriA1 LYS 209 HE2 0.05 0.03 -0.03 -0.04 2.99 3.00 2oriA1 LYS 209 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 2oriA1 ASP 210 H -0.16 0.38 -0.42 -0.55 8.40 7.66 2oriA1 ASP 210 HA -0.07 -0.02 0.40 -0.75 4.63 4.19 2oriA1 ASP 210 HB2 -0.10 0.21 0.17 -0.04 2.71 2.95 2oriA1 ASP 210 HB3 -0.08 -0.05 -0.02 -0.04 2.70 2.51 2oriA1 LEU 211 H -0.15 0.39 -0.35 -0.55 8.37 7.71 2oriA1 LEU 211 HA -0.15 0.06 0.53 -0.75 4.35 4.03 2oriA1 LEU 211 HB2 -0.25 0.12 0.01 -0.04 1.64 1.48 2oriA1 LEU 211 HB3 -0.60 -0.04 0.03 -0.04 1.64 0.99 2oriA1 LEU 211 HG -0.19 0.23 0.08 -0.04 1.64 1.72 2oriA1 LEU 211 HD13 -0.29 -0.04 -0.08 -0.04 0.93 0.47 2oriA1 LEU 211 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.50 2oriA1 LEU 212 H -0.11 0.26 -0.38 -0.55 8.37 7.59 2oriA1 LEU 212 HA -0.09 0.15 0.55 -0.75 4.35 4.21 2oriA1 LEU 212 HB2 -0.17 0.07 0.11 -0.04 1.64 1.61 2oriA1 LEU 212 HB3 -0.58 -0.02 0.03 -0.04 1.64 1.03 2oriA1 LEU 212 HG -0.38 0.01 -0.05 -0.04 1.64 1.18 2oriA1 LEU 212 HD13 -0.12 0.08 -0.24 -0.04 0.93 0.61 2oriA1 LEU 212 HD23 -0.17 -0.03 -0.14 -0.04 0.89 0.50 2oriA1 GLY 213 H -0.03 0.19 -0.25 -0.55 8.43 7.80 2oriA1 GLY 213 HA2 0.03 0.04 0.50 -0.51 4.01 4.06 2oriA1 GLY 213 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 2oriA1 GLY 214 H 0.01 0.13 0.12 -0.55 8.43 8.15 2oriA1 GLY 214 HA2 -0.00 -0.06 0.32 -0.51 4.01 3.75 2oriA1 GLY 214 HA3 0.00 0.14 0.57 -0.51 4.01 4.21 2oriA1 LEU 215 H -0.04 0.31 -0.27 -0.55 8.37 7.82 2oriA1 LEU 215 HA -0.06 0.11 0.87 -0.75 4.35 4.52 2oriA1 LEU 215 HB2 -0.12 0.10 0.18 -0.04 1.64 1.76 2oriA1 LEU 215 HB3 -0.12 0.00 0.12 -0.04 1.64 1.61 2oriA1 LEU 215 HG -0.01 0.12 -0.23 -0.04 1.64 1.48 2oriA1 LEU 215 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 2oriA1 LEU 215 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 2oriA1 LYS 216 H -0.03 0.16 -0.17 -0.55 8.42 7.81 2oriA1 LYS 216 HA -0.01 -0.03 0.16 -0.75 4.32 3.68 2oriA1 LYS 216 HB2 -0.04 -0.02 -0.07 -0.04 1.87 1.70 2oriA1 LYS 216 HB3 -0.04 0.31 -0.08 -0.04 1.79 1.95 2oriA1 LYS 216 HG2 -0.00 -0.04 0.08 -0.04 1.46 1.46 2oriA1 LYS 216 HG3 -0.01 -0.10 0.05 -0.04 1.46 1.36 2oriA1 LYS 216 HD2 -0.02 0.22 0.08 -0.04 1.69 1.93 2oriA1 LYS 216 HD3 -0.01 -0.10 0.05 -0.04 1.68 1.58 2oriA1 LYS 216 HE2 -0.02 -0.12 0.02 -0.04 2.99 2.83 2oriA1 LYS 216 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93