============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 7 1.000 12.453 29.788 45.195 -99.200 -91.000 PHE 13 1.000 7.976 44.424 37.592 -99.200 -91.000 PHE 23 1.000 14.703 28.251 49.722 -99.200 -91.000 HIS 25 0.900 13.819 36.828 56.479 -99.200 -91.000 PHE 36 1.000 19.477 25.733 50.653 -99.200 -91.000 PHE 42 1.000 17.821 32.525 36.525 -99.200 -91.000 TYR 47 0.840 6.597 43.502 28.912 -99.200 -91.000 HIS 48 0.900 8.211 43.425 34.048 -99.200 -91.000 HIS 55 0.900 4.626 49.907 43.293 -99.200 -91.000 HIS 64 0.900 5.658 40.562 55.988 -99.200 -91.000 HIS 70 0.900 16.163 39.115 40.625 -99.200 -91.000 HIS 79 0.900 19.603 30.043 33.966 -99.200 -91.000 PHE 80 1.000 15.088 23.982 32.289 -99.200 -91.000 TYR 83 0.840 19.962 27.818 39.232 -99.200 -91.000 TYR 85 0.840 15.213 20.604 45.108 -99.200 -91.000 PHE 112 1.000 8.508 27.809 47.451 -99.200 -91.000 TRP 115 1.040 8.755 20.918 49.116 -99.200 -91.000 TRP6 115 1.020 9.482 21.506 46.942 -99.200 -91.000 TRP 130 1.040 0.629 43.414 36.059 -99.200 -91.000 TRP6 130 1.020 2.091 45.214 36.500 -99.200 -91.000 TYR 131 0.840 -3.095 42.589 34.391 -99.200 -91.000 PHE 137 1.000 2.325 42.617 44.260 -99.200 -91.000 TYR 139 0.840 -3.099 33.655 50.306 -99.200 -91.000 PHE 141 1.000 6.716 38.041 53.494 -99.200 -91.000 TYR 146 0.840 2.523 26.197 55.370 -99.200 -91.000 PHE 147 1.000 3.284 26.819 49.430 -99.200 -91.000 PHE 151 1.000 13.551 23.194 48.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2aA1 PRO 5 HA -0.01 -0.16 0.23 -0.51 4.44 3.99 1d2aA1 PRO 5 HB2 -0.01 0.09 -0.01 -0.04 2.28 2.31 1d2aA1 PRO 5 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.95 1d2aA1 PRO 5 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 1d2aA1 PRO 5 HG3 -0.01 -0.06 0.04 -0.04 2.03 1.97 1d2aA1 PRO 5 HD2 -0.01 0.04 0.05 -0.04 3.68 3.71 1d2aA1 PRO 5 HD3 -0.01 -0.05 0.03 -0.04 3.65 3.58 1d2aA1 LYS 6 H -0.01 -0.01 0.04 -0.55 8.42 7.89 1d2aA1 LYS 6 HA -0.09 0.34 0.33 -0.75 4.32 4.15 1d2aA1 LYS 6 HB2 0.01 -0.12 -0.09 -0.04 1.87 1.63 1d2aA1 LYS 6 HB3 0.01 -0.13 -0.36 -0.04 1.79 1.28 1d2aA1 LYS 6 HG2 -0.01 0.25 -0.16 -0.04 1.46 1.51 1d2aA1 LYS 6 HG3 -0.00 -0.12 0.03 -0.04 1.46 1.32 1d2aA1 LYS 6 HD2 0.02 -0.13 -0.10 -0.04 1.69 1.44 1d2aA1 LYS 6 HD3 0.05 0.24 -0.34 -0.04 1.68 1.58 1d2aA1 LYS 6 HE2 0.02 0.19 0.05 -0.04 2.99 3.21 1d2aA1 LYS 6 HE3 0.01 -0.12 0.00 -0.04 2.99 2.85 1d2aA1 ILE 7 H -0.19 0.49 0.48 -0.55 8.25 8.49 1d2aA1 ILE 7 HA 0.06 0.23 1.07 -0.75 4.18 4.79 1d2aA1 ILE 7 HB 0.28 -0.09 0.09 -0.04 1.89 2.13 1d2aA1 ILE 7 HG12 -0.58 0.16 0.11 -0.04 1.49 1.13 1d2aA1 ILE 7 HG13 0.16 -0.12 -0.20 -0.04 1.21 1.01 1d2aA1 ILE 7 HG23 0.06 0.06 -0.03 -0.04 0.93 0.98 1d2aA1 ILE 7 HD13 0.15 0.01 -0.10 -0.04 0.88 0.90 1d2aA1 SER 8 H 0.15 0.18 0.27 -0.55 8.46 8.51 1d2aA1 SER 8 HA 0.24 0.34 1.08 -0.75 4.49 5.39 1d2aA1 SER 8 HB2 0.01 0.04 0.28 -0.04 3.95 4.23 1d2aA1 SER 8 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1d2aA1 VAL 9 H 0.22 0.75 0.41 -0.55 8.24 9.07 1d2aA1 VAL 9 HA 0.00 0.24 1.08 -0.75 4.13 4.70 1d2aA1 VAL 9 HB -0.33 -0.02 0.09 -0.04 2.12 1.83 1d2aA1 VAL 9 HG13 -1.33 -0.02 -0.20 -0.04 0.97 -0.62 1d2aA1 VAL 9 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.65 1d2aA1 ALA 10 H -0.41 0.67 0.30 -0.55 8.40 8.42 1d2aA1 ALA 10 HA -0.45 0.24 0.90 -0.75 4.34 4.28 1d2aA1 ALA 10 HB3 -0.99 -0.01 -0.10 -0.04 1.41 0.26 1d2aA1 PHE 11 H -0.19 0.71 0.37 -0.55 8.34 8.67 1d2aA1 PHE 11 HA -0.27 0.24 0.88 -0.75 4.62 4.72 1d2aA1 PHE 11 HB2 -0.27 0.03 0.23 -0.04 3.15 3.10 1d2aA1 PHE 11 HB3 -0.24 -0.12 0.07 -0.04 3.06 2.73 1d2aA1 PHE 11 HD2 -0.49 0.05 -0.07 -0.04 7.28 6.73 1d2aA1 PHE 11 HE2 -1.47 0.03 -0.10 -0.04 7.38 5.79 1d2aA1 PHE 11 HZ -1.89 0.06 -0.09 -0.04 7.32 5.35 1d2aA1 ILE 12 H -0.01 0.64 0.15 -0.55 8.25 8.48 1d2aA1 ILE 12 HA 0.05 0.33 1.06 -0.75 4.18 4.87 1d2aA1 ILE 12 HB -0.02 0.02 -0.10 -0.04 1.89 1.74 1d2aA1 ILE 12 HG12 0.18 -0.06 -0.27 -0.04 1.49 1.31 1d2aA1 ILE 12 HG13 -0.08 -0.04 -0.80 -0.04 1.21 0.25 1d2aA1 ILE 12 HG23 0.07 -0.00 -0.40 -0.04 0.93 0.55 1d2aA1 ILE 12 HD13 -0.22 0.02 -0.21 -0.04 0.88 0.43 1d2aA1 ALA 13 H 0.07 0.36 0.23 -0.55 8.40 8.50 1d2aA1 ALA 13 HA 0.06 0.20 0.99 -0.75 4.34 4.84 1d2aA1 ALA 13 HB3 0.06 -0.04 0.20 -0.04 1.41 1.59 1d2aA1 LEU 14 H 0.06 0.01 0.26 -0.55 8.37 8.16 1d2aA1 LEU 14 HA 0.06 0.22 0.95 -0.75 4.35 4.83 1d2aA1 LEU 14 HB2 0.05 0.06 0.10 -0.04 1.64 1.80 1d2aA1 LEU 14 HB3 0.04 -0.13 0.26 -0.04 1.64 1.77 1d2aA1 LEU 14 HG 0.02 0.01 -0.24 -0.04 1.64 1.39 1d2aA1 LEU 14 HD13 0.03 0.03 0.02 -0.04 0.93 0.96 1d2aA1 LEU 14 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 1d2aA1 GLY 15 H 0.08 -0.02 0.21 -0.55 8.43 8.15 1d2aA1 GLY 15 HA2 0.15 0.25 0.62 -0.51 4.01 4.53 1d2aA1 GLY 15 HA3 0.16 0.06 0.31 -0.51 4.01 4.03 1d2aA1 ASN 16 H 0.11 -0.10 -0.19 -0.55 8.53 7.80 1d2aA1 ASN 16 HA 0.08 -0.06 0.10 -0.75 4.76 4.12 1d2aA1 ASN 16 HB2 0.15 0.01 -0.48 -0.04 2.88 2.51 1d2aA1 ASN 16 HB3 0.18 0.17 -0.01 -0.04 2.79 3.09 1d2aA1 ASN 16 HD21 -0.11 0.11 -0.39 -0.04 7.03 6.59 1d2aA1 ASN 16 HD22 0.01 -0.21 -0.25 -0.04 7.74 7.25 1d2aA1 PHE 17 H 0.15 -0.35 -0.24 -0.55 8.34 7.34 1d2aA1 PHE 17 HA -0.06 0.41 0.85 -0.75 4.62 5.08 1d2aA1 PHE 17 HB2 -0.51 0.20 -0.27 -0.04 3.15 2.53 1d2aA1 PHE 17 HB3 -0.28 -0.19 -0.03 -0.04 3.06 2.52 1d2aA1 PHE 17 HD2 -0.19 0.04 -0.07 -0.04 7.28 7.02 1d2aA1 PHE 17 HE2 0.18 0.14 -0.03 -0.04 7.38 7.63 1d2aA1 PHE 17 HZ 0.13 0.04 -0.04 -0.04 7.32 7.41 1d2aA1 CYS 18 H 0.12 -0.21 0.09 -0.55 8.50 7.95 1d2aA1 CYS 18 HA 0.08 0.30 0.99 -0.75 4.58 5.20 1d2aA1 CYS 18 HB2 0.10 -0.20 0.24 -0.04 2.97 3.07 1d2aA1 CYS 18 HB3 0.01 0.13 0.03 -0.04 2.97 3.10 1d2aA1 ARG 19 H 0.03 -0.03 0.17 -0.55 8.46 8.07 1d2aA1 ARG 19 HA -0.02 0.25 0.46 -0.75 4.34 4.28 1d2aA1 ARG 19 HB2 0.02 -0.16 0.10 -0.04 1.90 1.83 1d2aA1 ARG 19 HB3 0.00 0.14 -0.04 -0.04 1.80 1.86 1d2aA1 ARG 19 HG2 -0.04 0.17 -0.06 -0.04 1.67 1.70 1d2aA1 ARG 19 HG3 -0.04 -0.16 0.06 -0.04 1.67 1.49 1d2aA1 ARG 19 HD2 0.04 0.12 -0.11 -0.04 3.22 3.23 1d2aA1 ARG 19 HD3 0.01 0.16 -0.62 -0.04 3.22 2.73 1d2aA1 SER 20 H -0.00 -0.13 -0.03 -0.55 8.46 7.75 1d2aA1 SER 20 HA -0.07 0.15 0.33 -0.75 4.49 4.15 1d2aA1 SER 20 HB2 -0.03 0.29 -0.08 -0.04 3.95 4.09 1d2aA1 SER 20 HB3 0.02 -0.11 -0.06 -0.04 3.93 3.74 1d2aA1 PRO 21 HA -0.41 0.15 0.36 -0.51 4.44 4.03 1d2aA1 PRO 21 HB2 -0.13 0.09 -0.26 -0.04 2.28 1.95 1d2aA1 PRO 21 HB3 -0.30 0.12 -0.14 -0.04 2.02 1.66 1d2aA1 PRO 21 HG2 -0.04 0.13 -0.56 -0.04 2.03 1.52 1d2aA1 PRO 21 HG3 -0.09 0.19 -0.41 -0.04 2.03 1.68 1d2aA1 PRO 21 HD2 -0.05 0.12 -0.89 -0.04 3.68 2.82 1d2aA1 PRO 21 HD3 -0.03 -0.23 -0.30 -0.04 3.65 3.04 1d2aA1 MET 22 H -0.10 0.16 -0.48 -0.55 8.47 7.50 1d2aA1 MET 22 HA -0.07 0.12 0.38 -0.75 4.52 4.19 1d2aA1 MET 22 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 1d2aA1 MET 22 HB3 -0.06 0.02 0.11 -0.04 2.03 2.06 1d2aA1 MET 22 HG2 -0.11 0.00 -0.26 -0.04 2.63 2.22 1d2aA1 MET 22 HG3 0.05 0.06 -0.02 -0.04 2.56 2.61 1d2aA1 MET 22 HE3 0.23 0.02 -0.02 -0.04 2.10 2.28 1d2aA1 ALA 23 H -0.21 0.50 -0.13 -0.55 8.40 8.00 1d2aA1 ALA 23 HA -0.36 0.04 0.37 -0.75 4.34 3.63 1d2aA1 ALA 23 HB3 -0.71 0.01 0.05 -0.04 1.41 0.71 1d2aA1 GLU 24 H -0.30 0.43 -0.25 -0.55 8.60 7.93 1d2aA1 GLU 24 HA -0.06 0.06 0.33 -0.75 4.29 3.86 1d2aA1 GLU 24 HB2 -0.07 -0.00 -0.17 -0.04 2.09 1.80 1d2aA1 GLU 24 HB3 -0.22 0.03 0.05 -0.04 1.99 1.81 1d2aA1 GLU 24 HG2 -0.04 0.03 -0.40 -0.04 2.34 1.89 1d2aA1 GLU 24 HG3 -0.01 0.03 -0.32 -0.04 2.34 2.00 1d2aA1 ALA 25 H -0.16 0.39 -0.30 -0.55 8.40 7.79 1d2aA1 ALA 25 HA -0.05 0.07 0.41 -0.75 4.34 4.02 1d2aA1 ALA 25 HB3 -0.06 0.05 0.06 -0.04 1.41 1.42 1d2aA1 ILE 26 H -0.17 0.61 -0.07 -0.55 8.25 8.08 1d2aA1 ILE 26 HA -0.12 0.06 0.39 -0.75 4.18 3.76 1d2aA1 ILE 26 HB -0.27 0.01 0.05 -0.04 1.89 1.64 1d2aA1 ILE 26 HG12 -0.60 0.02 -0.02 -0.04 1.49 0.85 1d2aA1 ILE 26 HG13 -0.24 0.04 0.01 -0.04 1.21 0.98 1d2aA1 ILE 26 HG23 -0.31 -0.01 -0.27 -0.04 0.93 0.30 1d2aA1 ILE 26 HD13 -0.84 -0.03 -0.07 -0.04 0.88 -0.09 1d2aA1 PHE 27 H -0.10 0.59 -0.20 -0.55 8.34 8.08 1d2aA1 PHE 27 HA -0.15 0.01 0.39 -0.75 4.62 4.11 1d2aA1 PHE 27 HB2 -0.38 0.05 0.10 -0.04 3.15 2.88 1d2aA1 PHE 27 HB3 -0.12 0.08 0.08 -0.04 3.06 3.05 1d2aA1 PHE 27 HD2 -0.10 -0.01 -0.07 -0.04 7.28 7.06 1d2aA1 PHE 27 HE2 -0.55 0.05 -0.05 -0.04 7.38 6.78 1d2aA1 PHE 27 HZ -0.41 0.05 -0.12 -0.04 7.32 6.80 1d2aA1 LYS 28 H -0.00 0.54 -0.21 -0.55 8.42 8.19 1d2aA1 LYS 28 HA -0.20 0.01 0.39 -0.75 4.32 3.77 1d2aA1 LYS 28 HB2 -0.02 0.16 0.18 -0.04 1.87 2.14 1d2aA1 LYS 28 HB3 -0.04 -0.05 0.00 -0.04 1.79 1.66 1d2aA1 LYS 28 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.39 1d2aA1 LYS 28 HG3 0.03 0.14 0.09 -0.04 1.46 1.68 1d2aA1 LYS 28 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1d2aA1 LYS 28 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1d2aA1 LYS 28 HE2 0.02 -0.05 0.06 -0.04 2.99 2.99 1d2aA1 LYS 28 HE3 0.03 0.03 0.09 -0.04 2.99 3.10 1d2aA1 HIS 29 H 0.02 0.46 -0.26 -0.55 8.41 8.09 1d2aA1 HIS 29 HA -0.08 -0.01 0.48 -0.75 4.63 4.27 1d2aA1 HIS 29 HB2 -0.05 0.02 0.17 -0.04 3.26 3.37 1d2aA1 HIS 29 HB3 -0.09 0.13 0.22 -0.04 3.20 3.42 1d2aA1 HIS 29 HD2 -0.01 -0.09 0.15 -0.04 6.97 6.97 1d2aA1 HIS 29 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.71 1d2aA1 GLU 30 H -0.13 0.55 -0.12 -0.55 8.60 8.35 1d2aA1 GLU 30 HA -0.17 0.04 0.48 -0.75 4.29 3.89 1d2aA1 GLU 30 HB2 -0.28 0.08 0.09 -0.04 2.09 1.93 1d2aA1 GLU 30 HB3 -0.17 -0.03 -0.05 -0.04 1.99 1.70 1d2aA1 GLU 30 HG2 -0.05 0.19 0.04 -0.04 2.34 2.48 1d2aA1 GLU 30 HG3 -0.10 -0.05 0.00 -0.04 2.34 2.15 1d2aA1 VAL 31 H -0.43 0.61 -0.14 -0.55 8.24 7.73 1d2aA1 VAL 31 HA -0.30 0.04 0.36 -0.75 4.13 3.47 1d2aA1 VAL 31 HB -0.42 0.13 0.16 -0.04 2.12 1.96 1d2aA1 VAL 31 HG13 -0.18 -0.02 -0.31 -0.04 0.97 0.42 1d2aA1 VAL 31 HG23 -1.25 0.04 -0.06 -0.04 0.95 -0.36 1d2aA1 GLU 32 H -0.20 0.64 -0.13 -0.55 8.60 8.37 1d2aA1 GLU 32 HA -0.09 -0.08 0.42 -0.75 4.29 3.78 1d2aA1 GLU 32 HB2 -0.18 0.12 0.21 -0.04 2.09 2.20 1d2aA1 GLU 32 HB3 -0.11 -0.03 0.04 -0.04 1.99 1.84 1d2aA1 GLU 32 HG2 -0.06 -0.07 0.05 -0.04 2.34 2.21 1d2aA1 GLU 32 HG3 -0.10 0.11 0.11 -0.04 2.34 2.42 1d2aA1 LYS 33 H -0.26 0.65 -0.03 -0.55 8.42 8.23 1d2aA1 LYS 33 HA -0.14 -0.00 0.40 -0.75 4.32 3.83 1d2aA1 LYS 33 HB2 -0.19 0.03 0.16 -0.04 1.87 1.83 1d2aA1 LYS 33 HB3 -0.13 -0.06 0.05 -0.04 1.79 1.62 1d2aA1 LYS 33 HG2 -0.61 0.25 0.19 -0.04 1.46 1.25 1d2aA1 LYS 33 HG3 -0.40 -0.07 0.02 -0.04 1.46 0.97 1d2aA1 LYS 33 HD2 -0.11 -0.03 0.04 -0.04 1.69 1.54 1d2aA1 LYS 33 HD3 -0.15 -0.02 0.07 -0.04 1.68 1.54 1d2aA1 LYS 33 HE2 -0.18 -0.05 0.02 -0.04 2.99 2.75 1d2aA1 LYS 33 HE3 -0.63 0.04 0.05 -0.04 2.99 2.41 1d2aA1 ALA 34 H -0.13 0.52 -0.41 -0.55 8.40 7.84 1d2aA1 ALA 34 HA -0.05 0.05 0.59 -0.75 4.34 4.17 1d2aA1 ALA 34 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 1d2aA1 ASN 35 H -0.07 0.51 -0.46 -0.55 8.53 7.97 1d2aA1 ASN 35 HA -0.03 -0.02 0.37 -0.75 4.76 4.33 1d2aA1 ASN 35 HB2 -0.02 0.22 0.09 -0.04 2.88 3.13 1d2aA1 ASN 35 HB3 -0.01 -0.12 0.23 -0.04 2.79 2.85 1d2aA1 ASN 35 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1d2aA1 ASN 35 HD22 -0.02 0.02 -0.15 -0.04 7.74 7.55 1d2aA1 LEU 36 H -0.02 0.58 -0.04 -0.55 8.37 8.35 1d2aA1 LEU 36 HA 0.05 0.21 0.89 -0.75 4.35 4.74 1d2aA1 LEU 36 HB2 0.09 0.02 0.02 -0.04 1.64 1.73 1d2aA1 LEU 36 HB3 0.17 -0.07 0.14 -0.04 1.64 1.84 1d2aA1 LEU 36 HG 0.01 0.21 -0.39 -0.04 1.64 1.43 1d2aA1 LEU 36 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1d2aA1 LEU 36 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 1d2aA1 GLU 37 H 0.02 0.18 -0.17 -0.55 8.60 8.08 1d2aA1 GLU 37 HA 0.11 0.06 0.29 -0.75 4.29 4.00 1d2aA1 GLU 37 HB2 0.02 0.00 -0.00 -0.04 2.09 2.07 1d2aA1 GLU 37 HB3 0.04 0.06 0.01 -0.04 1.99 2.05 1d2aA1 GLU 37 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.26 1d2aA1 GLU 37 HG3 -0.03 -0.03 -0.08 -0.04 2.34 2.16 1d2aA1 ASN 38 H 0.06 0.08 -0.50 -0.55 8.53 7.63 1d2aA1 ASN 38 HA 0.05 0.11 0.44 -0.75 4.76 4.60 1d2aA1 ASN 38 HB2 0.02 0.01 0.01 -0.04 2.88 2.88 1d2aA1 ASN 38 HB3 0.02 -0.03 0.04 -0.04 2.79 2.79 1d2aA1 ASN 38 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 1d2aA1 ASN 38 HD22 0.01 -0.00 -0.14 -0.04 7.74 7.57 1d2aA1 ARG 39 H 0.10 0.48 -0.22 -0.55 8.46 8.26 1d2aA1 ARG 39 HA -0.08 0.10 0.55 -0.75 4.34 4.16 1d2aA1 ARG 39 HB2 -0.21 0.07 0.04 -0.04 1.90 1.77 1d2aA1 ARG 39 HB3 -0.28 0.00 0.10 -0.04 1.80 1.58 1d2aA1 ARG 39 HG2 0.02 -0.08 0.04 -0.04 1.67 1.60 1d2aA1 ARG 39 HG3 -0.01 0.00 0.04 -0.04 1.67 1.67 1d2aA1 ARG 39 HD2 -0.03 -0.03 -0.12 -0.04 3.22 3.00 1d2aA1 ARG 39 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1d2aA1 PHE 40 H 0.22 0.34 -0.36 -0.55 8.34 7.98 1d2aA1 PHE 40 HA 0.08 0.07 1.18 -0.75 4.62 5.19 1d2aA1 PHE 40 HB2 0.04 0.03 -0.00 -0.04 3.15 3.18 1d2aA1 PHE 40 HB3 0.09 -0.02 -0.17 -0.04 3.06 2.92 1d2aA1 PHE 40 HD2 0.09 0.10 -0.12 -0.04 7.28 7.32 1d2aA1 PHE 40 HE2 0.17 -0.02 -0.13 -0.04 7.38 7.35 1d2aA1 PHE 40 HZ 0.34 -0.01 -0.13 -0.04 7.32 7.48 1d2aA1 ASN 41 H 0.18 0.54 0.09 -0.55 8.53 8.80 1d2aA1 ASN 41 HA 0.08 0.17 0.74 -0.75 4.76 5.00 1d2aA1 ASN 41 HB2 0.04 0.02 -0.09 -0.04 2.88 2.81 1d2aA1 ASN 41 HB3 0.06 -0.09 -0.02 -0.04 2.79 2.70 1d2aA1 ASN 41 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 1d2aA1 ASN 41 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 1d2aA1 LYS 42 H 0.11 0.09 0.17 -0.55 8.42 8.24 1d2aA1 LYS 42 HA 0.11 0.28 1.05 -0.75 4.32 5.01 1d2aA1 LYS 42 HB2 0.19 -0.05 -0.09 -0.04 1.87 1.88 1d2aA1 LYS 42 HB3 0.12 0.02 0.00 -0.04 1.79 1.89 1d2aA1 LYS 42 HG2 0.02 0.04 -0.19 -0.04 1.46 1.29 1d2aA1 LYS 42 HG3 -0.05 -0.00 0.02 -0.04 1.46 1.38 1d2aA1 LYS 42 HD2 -0.00 -0.03 -0.09 -0.04 1.69 1.53 1d2aA1 LYS 42 HD3 -0.03 0.02 -0.07 -0.04 1.68 1.56 1d2aA1 LYS 42 HE2 -0.81 -0.06 -0.15 -0.04 2.99 1.92 1d2aA1 LYS 42 HE3 -0.23 -0.03 -0.07 -0.04 2.99 2.62 1d2aA1 ILE 43 H 0.11 0.30 0.10 -0.55 8.25 8.21 1d2aA1 ILE 43 HA 0.07 0.24 0.92 -0.75 4.18 4.66 1d2aA1 ILE 43 HB 0.06 -0.00 0.14 -0.04 1.89 2.05 1d2aA1 ILE 43 HG12 0.11 -0.01 -0.03 -0.04 1.49 1.52 1d2aA1 ILE 43 HG13 0.14 -0.01 -0.53 -0.04 1.21 0.77 1d2aA1 ILE 43 HG23 0.17 -0.02 -0.07 -0.04 0.93 0.96 1d2aA1 ILE 43 HD13 -0.25 0.01 -0.12 -0.04 0.88 0.48 1d2aA1 ASP 44 H -0.06 0.67 0.38 -0.55 8.40 8.84 1d2aA1 ASP 44 HA -0.08 0.21 0.89 -0.75 4.63 4.89 1d2aA1 ASP 44 HB2 -0.09 -0.02 -0.05 -0.04 2.71 2.51 1d2aA1 ASP 44 HB3 -0.48 -0.03 0.10 -0.04 2.70 2.25 1d2aA1 SER 45 H -0.43 0.32 0.20 -0.55 8.46 8.01 1d2aA1 SER 45 HA -0.20 0.27 0.84 -0.75 4.49 4.64 1d2aA1 SER 45 HB2 -0.15 -0.09 -0.05 -0.04 3.95 3.62 1d2aA1 SER 45 HB3 -0.19 0.03 -0.15 -0.04 3.93 3.58 1d2aA1 PHE 46 H 0.01 0.53 0.36 -0.55 8.34 8.69 1d2aA1 PHE 46 HA 0.06 0.30 0.76 -0.75 4.62 4.99 1d2aA1 PHE 46 HB2 -0.09 -0.08 -0.14 -0.04 3.15 2.80 1d2aA1 PHE 46 HB3 0.01 0.01 -0.08 -0.04 3.06 2.96 1d2aA1 PHE 46 HD2 -0.18 -0.01 -0.39 -0.04 7.28 6.67 1d2aA1 PHE 46 HE2 -0.38 0.02 -0.16 -0.04 7.38 6.82 1d2aA1 PHE 46 HZ -0.20 0.03 -0.12 -0.04 7.32 6.99 1d2aA1 GLY 47 H 0.24 0.62 0.38 -0.55 8.43 9.12 1d2aA1 GLY 47 HA2 0.11 -0.06 0.65 -0.51 4.01 4.20 1d2aA1 GLY 47 HA3 0.13 0.02 0.01 -0.51 4.01 3.66 1d2aA1 THR 48 H 0.08 0.40 0.44 -0.55 8.28 8.66 1d2aA1 THR 48 HA 0.08 0.07 0.59 -0.75 4.39 4.39 1d2aA1 THR 48 HB 0.06 0.05 0.07 -0.04 4.32 4.46 1d2aA1 THR 48 HG23 0.08 0.02 -0.02 -0.04 1.22 1.26 1d2aA1 SER 49 H 0.08 0.34 0.08 -0.55 8.46 8.41 1d2aA1 SER 49 HA 0.06 0.22 0.73 -0.75 4.49 4.74 1d2aA1 SER 49 HB2 0.04 0.06 0.09 -0.04 3.95 4.10 1d2aA1 SER 49 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 1d2aA1 ASN 50 H 0.06 0.19 0.13 -0.55 8.53 8.36 1d2aA1 ASN 50 HA 0.06 0.18 0.71 -0.75 4.76 4.95 1d2aA1 ASN 50 HB2 0.01 0.04 0.14 -0.04 2.88 3.04 1d2aA1 ASN 50 HB3 0.03 0.07 0.05 -0.04 2.79 2.90 1d2aA1 ASN 50 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1d2aA1 ASN 50 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 1d2aA1 TYR 51 H 0.11 0.00 -0.22 -0.55 8.29 7.63 1d2aA1 TYR 51 HA -0.18 0.15 0.32 -0.75 4.56 4.10 1d2aA1 TYR 51 HB2 -0.16 -0.07 0.08 -0.04 3.06 2.88 1d2aA1 TYR 51 HB3 -0.34 -0.04 -0.02 -0.04 2.98 2.54 1d2aA1 TYR 51 HD2 -0.64 -0.03 -0.05 -0.04 7.15 6.39 1d2aA1 TYR 51 HE2 -0.26 0.02 -0.00 -0.04 6.85 6.57 1d2aA1 HIS 52 H 0.06 0.08 -0.36 -0.55 8.41 7.65 1d2aA1 HIS 52 HA -0.20 0.31 0.97 -0.75 4.63 4.96 1d2aA1 HIS 52 HB2 0.03 0.20 -0.05 -0.04 3.26 3.41 1d2aA1 HIS 52 HB3 0.02 0.03 0.09 -0.04 3.20 3.31 1d2aA1 HIS 52 HD2 -0.12 -0.13 -0.07 -0.04 6.97 6.61 1d2aA1 HIS 52 HE1 -0.98 0.02 -0.05 -0.04 7.75 6.71 1d2aA1 VAL 53 H -0.01 0.28 -0.31 -0.55 8.24 7.65 1d2aA1 VAL 53 HA 0.06 0.00 0.07 -0.75 4.13 3.51 1d2aA1 VAL 53 HB -0.01 0.13 0.10 -0.04 2.12 2.30 1d2aA1 VAL 53 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 1d2aA1 VAL 53 HG23 0.06 -0.04 -0.04 -0.04 0.95 0.89 1d2aA1 GLY 54 H 0.01 0.69 0.25 -0.55 8.43 8.83 1d2aA1 GLY 54 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.85 1d2aA1 GLY 54 HA3 0.00 0.09 0.53 -0.51 4.01 4.12 1d2aA1 GLU 55 H 0.08 0.53 -0.20 -0.55 8.60 8.47 1d2aA1 GLU 55 HA 0.08 0.17 0.98 -0.75 4.29 4.76 1d2aA1 GLU 55 HB2 0.26 0.03 0.11 -0.04 2.09 2.45 1d2aA1 GLU 55 HB3 0.27 0.02 0.09 -0.04 1.99 2.33 1d2aA1 GLU 55 HG2 0.06 -0.03 -0.05 -0.04 2.34 2.28 1d2aA1 GLU 55 HG3 0.03 0.12 -0.25 -0.04 2.34 2.20 1d2aA1 SER 56 H 0.10 0.08 0.23 -0.55 8.46 8.32 1d2aA1 SER 56 HA 0.06 0.40 0.65 -0.75 4.49 4.85 1d2aA1 SER 56 HB2 0.06 -0.07 0.18 -0.04 3.95 4.08 1d2aA1 SER 56 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 1d2aA1 PRO 57 HA -0.35 0.07 0.47 -0.51 4.44 4.12 1d2aA1 PRO 57 HB2 -0.13 -0.01 -0.08 -0.04 2.28 2.02 1d2aA1 PRO 57 HB3 -0.14 0.02 0.04 -0.04 2.02 1.90 1d2aA1 PRO 57 HG2 -0.01 0.01 -0.09 -0.04 2.03 1.90 1d2aA1 PRO 57 HG3 0.08 0.03 -0.08 -0.04 2.03 2.03 1d2aA1 PRO 57 HD2 -0.00 0.07 0.12 -0.04 3.68 3.84 1d2aA1 PRO 57 HD3 0.07 0.35 0.26 -0.04 3.65 4.29 1d2aA1 ASP 58 H -0.99 0.43 0.23 -0.55 8.40 7.53 1d2aA1 ASP 58 HA -0.46 0.10 0.43 -0.75 4.63 3.94 1d2aA1 ASP 58 HB2 -0.52 0.03 0.04 -0.04 2.71 2.22 1d2aA1 ASP 58 HB3 -0.16 -0.14 0.13 -0.04 2.70 2.49 1d2aA1 HIS 59 H 0.19 0.20 0.21 -0.55 8.41 8.46 1d2aA1 HIS 59 HA -0.11 0.17 0.39 -0.75 4.63 4.32 1d2aA1 HIS 59 HB2 -0.07 0.06 0.11 -0.04 3.26 3.32 1d2aA1 HIS 59 HB3 -0.03 0.09 0.17 -0.04 3.20 3.38 1d2aA1 HIS 59 HD2 -0.09 0.03 -0.10 -0.04 6.97 6.77 1d2aA1 HIS 59 HE1 -0.06 0.05 0.02 -0.04 7.75 7.71 1d2aA1 ARG 60 H -0.85 0.05 -0.34 -0.55 8.46 6.77 1d2aA1 ARG 60 HA -0.57 0.14 0.48 -0.75 4.34 3.64 1d2aA1 ARG 60 HB2 -1.84 -0.03 -0.02 -0.04 1.90 -0.03 1d2aA1 ARG 60 HB3 -1.38 -0.01 -0.01 -0.04 1.80 0.35 1d2aA1 ARG 60 HG2 -0.58 0.03 -0.00 -0.04 1.67 1.07 1d2aA1 ARG 60 HG3 -1.52 -0.03 -0.03 -0.04 1.67 0.05 1d2aA1 ARG 60 HD2 -0.39 -0.05 -0.14 -0.04 3.22 2.61 1d2aA1 ARG 60 HD3 -0.27 0.08 -0.02 -0.04 3.22 2.97 1d2aA1 THR 61 H -0.39 0.20 -0.23 -0.55 8.28 7.31 1d2aA1 THR 61 HA 0.09 0.04 0.42 -0.75 4.39 4.19 1d2aA1 THR 61 HB -0.09 0.15 0.13 -0.04 4.32 4.46 1d2aA1 THR 61 HG23 -0.01 0.01 -0.21 -0.04 1.22 0.96 1d2aA1 VAL 62 H -0.15 0.42 -0.25 -0.55 8.24 7.72 1d2aA1 VAL 62 HA -0.04 0.07 0.35 -0.75 4.13 3.75 1d2aA1 VAL 62 HB -0.06 0.05 0.11 -0.04 2.12 2.17 1d2aA1 VAL 62 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 1d2aA1 VAL 62 HG23 -0.06 0.04 -0.13 -0.04 0.95 0.75 1d2aA1 SER 63 H -0.13 0.53 -0.13 -0.55 8.46 8.19 1d2aA1 SER 63 HA -0.07 0.06 0.41 -0.75 4.49 4.14 1d2aA1 SER 63 HB2 -0.17 -0.01 0.21 -0.04 3.95 3.93 1d2aA1 SER 63 HB3 -0.10 -0.02 -0.02 -0.04 3.93 3.75 1d2aA1 ILE 64 H -0.10 0.49 -0.19 -0.55 8.25 7.90 1d2aA1 ILE 64 HA -0.09 0.02 0.33 -0.75 4.18 3.69 1d2aA1 ILE 64 HB 0.06 0.06 0.08 -0.04 1.89 2.05 1d2aA1 ILE 64 HG12 -0.06 0.26 0.09 -0.04 1.49 1.74 1d2aA1 ILE 64 HG13 0.13 -0.17 -0.21 -0.04 1.21 0.92 1d2aA1 ILE 64 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.69 1d2aA1 ILE 64 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.77 1d2aA1 CYS 65 H 0.01 0.43 -0.29 -0.55 8.50 8.09 1d2aA1 CYS 65 HA 0.14 0.02 0.42 -0.75 4.58 4.41 1d2aA1 CYS 65 HB2 0.01 0.08 0.15 -0.04 2.97 3.17 1d2aA1 CYS 65 HB3 0.02 0.23 -0.08 -0.04 2.97 3.11 1d2aA1 LYS 66 H -0.04 0.63 -0.00 -0.55 8.42 8.46 1d2aA1 LYS 66 HA -0.03 0.03 0.38 -0.75 4.32 3.94 1d2aA1 LYS 66 HB2 -0.05 0.08 0.20 -0.04 1.87 2.05 1d2aA1 LYS 66 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.64 1d2aA1 LYS 66 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 1d2aA1 LYS 66 HG3 -0.03 0.10 0.05 -0.04 1.46 1.54 1d2aA1 LYS 66 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1d2aA1 LYS 66 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 1d2aA1 LYS 66 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1d2aA1 LYS 66 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1d2aA1 GLN 67 H -0.11 0.63 -0.22 -0.55 8.47 8.22 1d2aA1 GLN 67 HA -0.15 -0.00 0.40 -0.75 4.36 3.85 1d2aA1 GLN 67 HB2 -0.25 0.11 0.10 -0.04 2.15 2.07 1d2aA1 GLN 67 HB3 -0.33 -0.06 0.06 -0.04 2.02 1.64 1d2aA1 GLN 67 HG2 -0.13 -0.05 0.03 -0.04 2.40 2.21 1d2aA1 GLN 67 HG3 -0.12 0.15 0.05 -0.04 2.39 2.42 1d2aA1 GLN 67 HE21 -0.08 -0.09 -0.07 -0.04 6.97 6.68 1d2aA1 GLN 67 HE22 -0.09 0.01 -0.06 -0.04 7.69 7.51 1d2aA1 HIS 68 H -0.11 0.41 -0.59 -0.55 8.41 7.57 1d2aA1 HIS 68 HA -0.16 0.14 0.83 -0.75 4.63 4.69 1d2aA1 HIS 68 HB2 -0.47 0.08 0.12 -0.04 3.26 2.95 1d2aA1 HIS 68 HB3 -0.10 -0.05 0.13 -0.04 3.20 3.13 1d2aA1 HIS 68 HD2 -0.13 0.01 0.00 -0.04 6.97 6.80 1d2aA1 HIS 68 HE1 -0.47 -0.11 -0.02 -0.04 7.75 7.10 1d2aA1 GLY 69 H -0.06 0.49 -0.26 -0.55 8.43 8.06 1d2aA1 GLY 69 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.78 1d2aA1 GLY 69 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 1d2aA1 VAL 70 H -0.04 0.57 -0.21 -0.55 8.24 8.01 1d2aA1 VAL 70 HA -0.25 0.15 0.82 -0.75 4.13 4.09 1d2aA1 VAL 70 HB 0.04 -0.09 0.03 -0.04 2.12 2.06 1d2aA1 VAL 70 HG13 -0.06 -0.00 -0.33 -0.04 0.97 0.54 1d2aA1 VAL 70 HG23 -0.41 0.03 -0.14 -0.04 0.95 0.39 1d2aA1 LYS 71 H 0.05 0.17 0.07 -0.55 8.42 8.16 1d2aA1 LYS 71 HA 0.01 0.05 0.43 -0.75 4.32 4.06 1d2aA1 LYS 71 HB2 0.04 0.01 0.10 -0.04 1.87 1.99 1d2aA1 LYS 71 HB3 0.02 -0.01 -0.11 -0.04 1.79 1.65 1d2aA1 LYS 71 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1d2aA1 LYS 71 HG3 0.03 0.04 -0.05 -0.04 1.46 1.44 1d2aA1 LYS 71 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1d2aA1 LYS 71 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 1d2aA1 LYS 71 HE2 0.04 0.05 -0.00 -0.04 2.99 3.04 1d2aA1 LYS 71 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1d2aA1 ILE 72 H 0.00 0.24 0.14 -0.55 8.25 8.08 1d2aA1 ILE 72 HA -0.00 0.13 0.69 -0.75 4.18 4.24 1d2aA1 ILE 72 HB -0.02 0.08 -0.20 -0.04 1.89 1.71 1d2aA1 ILE 72 HG12 -0.01 -0.04 -0.31 -0.04 1.49 1.10 1d2aA1 ILE 72 HG13 -0.02 -0.01 -0.12 -0.04 1.21 1.02 1d2aA1 ILE 72 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.89 1d2aA1 ILE 72 HD13 -0.05 -0.02 -0.26 -0.04 0.88 0.51 1d2aA1 ASN 73 H 0.03 0.27 0.01 -0.55 8.53 8.29 1d2aA1 ASN 73 HA 0.03 0.09 0.62 -0.75 4.76 4.74 1d2aA1 ASN 73 HB2 0.02 0.03 -0.22 -0.04 2.88 2.66 1d2aA1 ASN 73 HB3 0.02 0.01 0.06 -0.04 2.79 2.84 1d2aA1 ASN 73 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1d2aA1 ASN 73 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 1d2aA1 HIS 74 H 0.07 0.27 0.15 -0.55 8.41 8.35 1d2aA1 HIS 74 HA -0.02 0.15 0.72 -0.75 4.63 4.72 1d2aA1 HIS 74 HB2 -0.04 0.06 -0.39 -0.04 3.26 2.85 1d2aA1 HIS 74 HB3 -0.03 -0.06 -0.12 -0.04 3.20 2.94 1d2aA1 HIS 74 HD2 -0.01 0.01 -0.35 -0.04 6.97 6.57 1d2aA1 HIS 74 HE1 -0.26 0.11 0.10 -0.04 7.75 7.66 1d2aA1 LYS 75 H -0.69 0.24 0.12 -0.55 8.42 7.54 1d2aA1 LYS 75 HA -0.07 0.29 0.53 -0.75 4.32 4.31 1d2aA1 LYS 75 HB2 -0.15 -0.03 0.04 -0.04 1.87 1.69 1d2aA1 LYS 75 HB3 -0.07 -0.02 -0.07 -0.04 1.79 1.59 1d2aA1 LYS 75 HG2 -0.06 -0.07 -0.26 -0.04 1.46 1.03 1d2aA1 LYS 75 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 1d2aA1 LYS 75 HD2 0.00 0.21 -0.17 -0.04 1.69 1.69 1d2aA1 LYS 75 HD3 -0.01 0.26 -0.05 -0.04 1.68 1.84 1d2aA1 LYS 75 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1d2aA1 LYS 75 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1d2aA1 GLY 76 H 0.04 0.63 0.16 -0.55 8.43 8.71 1d2aA1 GLY 76 HA2 0.14 0.03 0.36 -0.51 4.01 4.03 1d2aA1 GLY 76 HA3 0.12 0.16 0.21 -0.51 4.01 4.00 1d2aA1 LYS 77 H 0.14 0.18 0.22 -0.55 8.42 8.41 1d2aA1 LYS 77 HA 0.11 0.09 0.79 -0.75 4.32 4.55 1d2aA1 LYS 77 HB2 -0.01 0.16 -0.12 -0.04 1.87 1.86 1d2aA1 LYS 77 HB3 0.16 -0.00 0.05 -0.04 1.79 1.96 1d2aA1 LYS 77 HG2 0.31 0.06 0.04 -0.04 1.46 1.83 1d2aA1 LYS 77 HG3 0.13 0.01 0.13 -0.04 1.46 1.68 1d2aA1 LYS 77 HD2 0.09 0.03 -0.00 -0.04 1.69 1.76 1d2aA1 LYS 77 HD3 0.40 -0.03 -0.03 -0.04 1.68 1.98 1d2aA1 LYS 77 HE2 0.29 -0.02 -0.02 -0.04 2.99 3.20 1d2aA1 LYS 77 HE3 0.16 -0.01 0.02 -0.04 2.99 3.11 1d2aA1 GLN 78 H 0.17 0.17 0.16 -0.55 8.47 8.42 1d2aA1 GLN 78 HA 0.19 0.17 0.89 -0.75 4.36 4.86 1d2aA1 GLN 78 HB2 0.09 -0.08 -0.06 -0.04 2.15 2.06 1d2aA1 GLN 78 HB3 0.09 -0.03 0.08 -0.04 2.02 2.13 1d2aA1 GLN 78 HG2 0.07 0.25 -0.12 -0.04 2.40 2.56 1d2aA1 GLN 78 HG3 0.09 0.09 -0.16 -0.04 2.39 2.37 1d2aA1 GLN 78 HE21 0.04 -0.14 0.01 -0.04 6.97 6.84 1d2aA1 GLN 78 HE22 0.06 0.74 0.09 -0.04 7.69 8.53 1d2aA1 ILE 79 H 0.12 0.49 0.22 -0.55 8.25 8.53 1d2aA1 ILE 79 HA -0.17 -0.01 0.32 -0.75 4.18 3.56 1d2aA1 ILE 79 HB 0.03 -0.07 -0.08 -0.04 1.89 1.73 1d2aA1 ILE 79 HG12 0.01 0.08 -0.19 -0.04 1.49 1.34 1d2aA1 ILE 79 HG13 -0.18 -0.05 -0.01 -0.04 1.21 0.93 1d2aA1 ILE 79 HG23 0.08 0.02 -0.10 -0.04 0.93 0.89 1d2aA1 ILE 79 HD13 -0.15 -0.00 -0.14 -0.04 0.88 0.55 1d2aA1 LYS 80 H -0.08 0.17 0.19 -0.55 8.42 8.15 1d2aA1 LYS 80 HA -0.11 0.24 0.80 -0.75 4.32 4.49 1d2aA1 LYS 80 HB2 -1.21 -0.07 0.05 -0.04 1.87 0.61 1d2aA1 LYS 80 HB3 -0.30 -0.08 0.07 -0.04 1.79 1.44 1d2aA1 LYS 80 HG2 -0.10 0.07 -0.00 -0.04 1.46 1.38 1d2aA1 LYS 80 HG3 -0.12 0.16 -0.22 -0.04 1.46 1.24 1d2aA1 LYS 80 HD2 -0.17 -0.01 -0.03 -0.04 1.69 1.44 1d2aA1 LYS 80 HD3 -0.15 -0.04 -0.00 -0.04 1.68 1.45 1d2aA1 LYS 80 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1d2aA1 LYS 80 HE3 0.05 0.05 -0.02 -0.04 2.99 3.03 1d2aA1 THR 81 H -0.04 0.23 0.13 -0.55 8.28 8.06 1d2aA1 THR 81 HA 0.26 0.14 0.34 -0.75 4.39 4.38 1d2aA1 THR 81 HB 0.02 0.05 -0.03 -0.04 4.32 4.32 1d2aA1 THR 81 HG23 -0.01 0.04 0.06 -0.04 1.22 1.26 1d2aA1 LYS 82 H -0.10 0.08 -0.22 -0.55 8.42 7.62 1d2aA1 LYS 82 HA 0.03 0.14 0.39 -0.75 4.32 4.13 1d2aA1 LYS 82 HB2 -0.03 0.06 0.02 -0.04 1.87 1.88 1d2aA1 LYS 82 HB3 -0.05 0.04 0.06 -0.04 1.79 1.80 1d2aA1 LYS 82 HG2 -0.29 -0.15 -0.05 -0.04 1.46 0.93 1d2aA1 LYS 82 HG3 -0.20 0.04 -0.24 -0.04 1.46 1.02 1d2aA1 LYS 82 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.60 1d2aA1 LYS 82 HD3 -0.11 0.01 -0.03 -0.04 1.68 1.50 1d2aA1 LYS 82 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 1d2aA1 LYS 82 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1d2aA1 HIS 83 H -0.23 0.41 -0.44 -0.55 8.41 7.60 1d2aA1 HIS 83 HA 0.05 0.03 0.36 -0.75 4.63 4.33 1d2aA1 HIS 83 HB2 -0.37 0.21 0.10 -0.04 3.26 3.17 1d2aA1 HIS 83 HB3 -0.29 -0.01 -0.00 -0.04 3.20 2.84 1d2aA1 HIS 83 HD2 0.06 0.03 -0.10 -0.04 6.97 6.92 1d2aA1 HIS 83 HE1 -0.52 0.22 -0.07 -0.04 7.75 7.34 1d2aA1 PHE 84 H 0.24 0.44 -0.40 -0.55 8.34 8.07 1d2aA1 PHE 84 HA 0.08 0.08 0.41 -0.75 4.62 4.43 1d2aA1 PHE 84 HB2 0.01 0.16 0.11 -0.04 3.15 3.38 1d2aA1 PHE 84 HB3 0.02 0.03 0.06 -0.04 3.06 3.13 1d2aA1 PHE 84 HD2 0.00 0.14 0.03 -0.04 7.28 7.41 1d2aA1 PHE 84 HE2 0.00 -0.04 -0.14 -0.04 7.38 7.16 1d2aA1 PHE 84 HZ 0.01 -0.07 -0.05 -0.04 7.32 7.16 1d2aA1 ASP 85 H 0.12 0.44 -0.25 -0.55 8.40 8.16 1d2aA1 ASP 85 HA 0.06 0.07 0.92 -0.75 4.63 4.92 1d2aA1 ASP 85 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 1d2aA1 ASP 85 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 1d2aA1 GLU 86 H 0.06 0.09 -0.16 -0.55 8.60 8.05 1d2aA1 GLU 86 HA -0.10 0.10 0.51 -0.75 4.29 4.05 1d2aA1 GLU 86 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 1d2aA1 GLU 86 HB3 -0.29 0.01 0.00 -0.04 1.99 1.67 1d2aA1 GLU 86 HG2 -0.49 -0.04 -0.11 -0.04 2.34 1.66 1d2aA1 GLU 86 HG3 -0.18 0.04 0.02 -0.04 2.34 2.18 1d2aA1 TYR 87 H 0.14 0.39 -0.07 -0.55 8.29 8.19 1d2aA1 TYR 87 HA 0.02 0.11 0.82 -0.75 4.56 4.76 1d2aA1 TYR 87 HB2 -0.07 0.03 -0.11 -0.04 3.06 2.86 1d2aA1 TYR 87 HB3 -0.03 0.09 -0.16 -0.04 2.98 2.84 1d2aA1 TYR 87 HD2 -0.04 0.14 -0.26 -0.04 7.15 6.94 1d2aA1 TYR 87 HE2 -0.11 -0.04 -0.20 -0.04 6.85 6.46 1d2aA1 ASP 88 H 0.15 0.29 0.30 -0.55 8.40 8.59 1d2aA1 ASP 88 HA -0.04 0.16 0.50 -0.75 4.63 4.49 1d2aA1 ASP 88 HB2 0.19 0.02 0.20 -0.04 2.71 3.08 1d2aA1 ASP 88 HB3 -0.16 0.05 0.09 -0.04 2.70 2.63 1d2aA1 TYR 89 H 0.24 0.37 0.19 -0.55 8.29 8.53 1d2aA1 TYR 89 HA 0.09 0.29 0.94 -0.75 4.56 5.12 1d2aA1 TYR 89 HB2 -0.06 -0.10 0.11 -0.04 3.06 2.97 1d2aA1 TYR 89 HB3 0.05 -0.02 -0.05 -0.04 2.98 2.92 1d2aA1 TYR 89 HD2 0.34 -0.02 -0.07 -0.04 7.15 7.36 1d2aA1 TYR 89 HE2 0.28 0.02 -0.05 -0.04 6.85 7.05 1d2aA1 ILE 90 H 0.08 0.69 0.04 -0.55 8.25 8.52 1d2aA1 ILE 90 HA -0.22 0.20 0.86 -0.75 4.18 4.27 1d2aA1 ILE 90 HB -0.04 0.03 -0.07 -0.04 1.89 1.77 1d2aA1 ILE 90 HG12 -0.33 -0.05 -0.10 -0.04 1.49 0.98 1d2aA1 ILE 90 HG13 -0.09 0.04 -0.45 -0.04 1.21 0.67 1d2aA1 ILE 90 HG23 -0.15 -0.04 -0.20 -0.04 0.93 0.50 1d2aA1 ILE 90 HD13 -0.59 0.02 -0.28 -0.04 0.88 -0.01 1d2aA1 ILE 91 H -0.32 0.71 0.29 -0.55 8.25 8.39 1d2aA1 ILE 91 HA 0.05 0.34 1.05 -0.75 4.18 4.86 1d2aA1 ILE 91 HB -0.64 -0.06 0.10 -0.04 1.89 1.25 1d2aA1 ILE 91 HG12 0.18 0.08 -0.21 -0.04 1.49 1.50 1d2aA1 ILE 91 HG13 -0.23 -0.07 -0.33 -0.04 1.21 0.54 1d2aA1 ILE 91 HG23 -0.08 0.00 -0.21 -0.04 0.93 0.61 1d2aA1 ILE 91 HD13 -0.89 0.01 -0.12 -0.04 0.88 -0.17 1d2aA1 GLY 92 H 0.09 0.68 0.39 -0.55 8.43 9.04 1d2aA1 GLY 92 HA2 0.06 0.33 0.78 -0.51 4.01 4.67 1d2aA1 GLY 92 HA3 0.08 -0.03 0.35 -0.51 4.01 3.90 1d2aA1 MET 93 H 0.09 0.02 0.28 -0.55 8.47 8.31 1d2aA1 MET 93 HA 0.18 0.19 0.82 -0.75 4.52 4.95 1d2aA1 MET 93 HB2 0.08 -0.16 0.22 -0.04 2.15 2.25 1d2aA1 MET 93 HB3 0.10 0.18 0.12 -0.04 2.03 2.39 1d2aA1 MET 93 HG2 0.08 0.04 -0.08 -0.04 2.63 2.62 1d2aA1 MET 93 HG3 0.05 -0.21 -0.04 -0.04 2.56 2.32 1d2aA1 MET 93 HE3 0.13 0.07 -0.26 -0.04 2.10 2.00 1d2aA1 ASP 94 H 0.08 -0.01 0.25 -0.55 8.40 8.17 1d2aA1 ASP 94 HA 0.08 0.30 0.89 -0.75 4.63 5.15 1d2aA1 ASP 94 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 1d2aA1 ASP 94 HB3 0.08 0.22 -0.12 -0.04 2.70 2.84 1d2aA1 GLU 95 H 0.05 0.24 0.15 -0.55 8.60 8.50 1d2aA1 GLU 95 HA 0.04 0.13 0.43 -0.75 4.29 4.13 1d2aA1 GLU 95 HB2 0.04 -0.00 0.11 -0.04 2.09 2.19 1d2aA1 GLU 95 HB3 0.03 0.11 0.04 -0.04 1.99 2.13 1d2aA1 GLU 95 HG2 0.04 -0.11 0.07 -0.04 2.34 2.30 1d2aA1 GLU 95 HG3 0.03 0.07 0.05 -0.04 2.34 2.45 1d2aA1 SER 96 H 0.05 0.07 -0.13 -0.55 8.46 7.90 1d2aA1 SER 96 HA 0.04 0.18 0.47 -0.75 4.49 4.43 1d2aA1 SER 96 HB2 0.04 0.11 0.08 -0.04 3.95 4.13 1d2aA1 SER 96 HB3 0.04 0.05 0.10 -0.04 3.93 4.07 1d2aA1 ASN 97 H 0.06 0.09 -0.32 -0.55 8.53 7.81 1d2aA1 ASN 97 HA 0.06 0.06 0.39 -0.75 4.76 4.52 1d2aA1 ASN 97 HB2 0.07 0.25 0.26 -0.04 2.88 3.41 1d2aA1 ASN 97 HB3 0.06 0.20 0.14 -0.04 2.79 3.16 1d2aA1 ASN 97 HD21 0.06 -0.14 0.09 -0.04 7.03 7.00 1d2aA1 ASN 97 HD22 0.06 0.17 -0.06 -0.04 7.74 7.87 1d2aA1 ILE 98 H 0.06 0.23 -0.12 -0.55 8.25 7.87 1d2aA1 ILE 98 HA 0.07 0.07 0.33 -0.75 4.18 3.89 1d2aA1 ILE 98 HB 0.04 0.09 0.10 -0.04 1.89 2.08 1d2aA1 ILE 98 HG12 0.06 0.02 -0.06 -0.04 1.49 1.47 1d2aA1 ILE 98 HG13 0.05 0.01 -0.12 -0.04 1.21 1.11 1d2aA1 ILE 98 HG23 0.04 0.03 -0.15 -0.04 0.93 0.81 1d2aA1 ILE 98 HD13 0.07 0.01 -0.29 -0.04 0.88 0.63 1d2aA1 ASN 99 H 0.04 0.45 -0.14 -0.55 8.53 8.33 1d2aA1 ASN 99 HA 0.02 0.08 0.38 -0.75 4.76 4.48 1d2aA1 ASN 99 HB2 0.02 -0.00 0.10 -0.04 2.88 2.96 1d2aA1 ASN 99 HB3 0.03 0.01 0.17 -0.04 2.79 2.95 1d2aA1 ASN 99 HD21 0.02 0.02 -0.09 -0.04 7.03 6.94 1d2aA1 ASN 99 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.64 1d2aA1 ASN 100 H 0.04 0.38 -0.19 -0.55 8.53 8.22 1d2aA1 ASN 100 HA 0.03 0.07 0.41 -0.75 4.76 4.51 1d2aA1 ASN 100 HB2 0.05 0.05 0.18 -0.04 2.88 3.12 1d2aA1 ASN 100 HB3 0.05 -0.01 -0.01 -0.04 2.79 2.78 1d2aA1 ASN 100 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1d2aA1 ASN 100 HD22 0.04 -0.11 -0.02 -0.04 7.74 7.62 1d2aA1 LEU 101 H 0.08 0.57 -0.06 -0.55 8.37 8.41 1d2aA1 LEU 101 HA 0.20 0.01 0.43 -0.75 4.35 4.24 1d2aA1 LEU 101 HB2 0.11 0.05 0.11 -0.04 1.64 1.86 1d2aA1 LEU 101 HB3 0.24 0.02 -0.04 -0.04 1.64 1.82 1d2aA1 LEU 101 HG 0.10 0.01 0.02 -0.04 1.64 1.72 1d2aA1 LEU 101 HD13 0.06 -0.01 -0.19 -0.04 0.93 0.75 1d2aA1 LEU 101 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 1d2aA1 LYS 102 H 0.05 0.64 -0.15 -0.55 8.42 8.41 1d2aA1 LYS 102 HA 0.01 0.05 0.43 -0.75 4.32 4.05 1d2aA1 LYS 102 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 1d2aA1 LYS 102 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1d2aA1 LYS 102 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 1d2aA1 LYS 102 HG3 0.04 0.02 -0.02 -0.04 1.46 1.46 1d2aA1 LYS 102 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1d2aA1 LYS 102 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1d2aA1 LYS 102 HE2 0.01 0.06 -0.00 -0.04 2.99 3.02 1d2aA1 LYS 102 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.87 1d2aA1 LYS 103 H 0.01 0.28 -0.35 -0.55 8.42 7.80 1d2aA1 LYS 103 HA -0.03 0.09 0.57 -0.75 4.32 4.20 1d2aA1 LYS 103 HB2 0.01 0.07 0.17 -0.04 1.87 2.07 1d2aA1 LYS 103 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1d2aA1 LYS 103 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 1d2aA1 LYS 103 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 1d2aA1 LYS 103 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 1d2aA1 LYS 103 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1d2aA1 LYS 103 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.87 1d2aA1 LYS 103 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1d2aA1 ILE 104 H -0.03 0.20 -0.31 -0.55 8.25 7.56 1d2aA1 ILE 104 HA -0.08 0.08 0.66 -0.75 4.18 4.09 1d2aA1 ILE 104 HB 0.07 0.03 0.11 -0.04 1.89 2.06 1d2aA1 ILE 104 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.39 1d2aA1 ILE 104 HG13 0.03 0.24 0.02 -0.04 1.21 1.45 1d2aA1 ILE 104 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 1d2aA1 ILE 104 HD13 0.10 -0.06 -0.09 -0.04 0.88 0.79 1d2aA1 GLN 105 H -0.30 0.49 -0.01 -0.55 8.47 8.11 1d2aA1 GLN 105 HA -1.49 -0.02 0.31 -0.75 4.36 2.41 1d2aA1 GLN 105 HB2 -0.45 -0.06 0.08 -0.04 2.15 1.68 1d2aA1 GLN 105 HB3 -0.22 0.02 0.12 -0.04 2.02 1.91 1d2aA1 GLN 105 HG2 -0.16 -0.04 -0.35 -0.04 2.40 1.81 1d2aA1 GLN 105 HG3 -0.37 0.04 -0.07 -0.04 2.39 1.95 1d2aA1 GLN 105 HE21 0.17 0.52 0.00 -0.04 6.97 7.62 1d2aA1 GLN 105 HE22 0.15 -0.06 -0.07 -0.04 7.69 7.67 1d2aA1 PRO 106 HA -0.13 0.03 0.52 -0.51 4.44 4.35 1d2aA1 PRO 106 HB2 -0.07 0.01 0.01 -0.04 2.28 2.19 1d2aA1 PRO 106 HB3 -0.08 -0.00 0.09 -0.04 2.02 1.99 1d2aA1 PRO 106 HG2 -0.06 -0.01 0.08 -0.04 2.03 2.00 1d2aA1 PRO 106 HG3 -0.14 0.05 0.12 -0.04 2.03 2.02 1d2aA1 PRO 106 HD2 -0.40 0.02 0.20 -0.04 3.68 3.46 1d2aA1 PRO 106 HD3 -0.82 0.11 0.20 -0.04 3.65 3.10 1d2aA1 GLU 107 H -0.07 0.07 0.19 -0.55 8.60 8.24 1d2aA1 GLU 107 HA -0.05 0.07 0.39 -0.75 4.29 3.94 1d2aA1 GLU 107 HB2 -0.04 -0.04 0.15 -0.04 2.09 2.12 1d2aA1 GLU 107 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 1d2aA1 GLU 107 HG2 -0.05 0.07 0.10 -0.04 2.34 2.42 1d2aA1 GLU 107 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 1d2aA1 GLY 108 H -0.02 0.14 0.17 -0.55 8.43 8.17 1d2aA1 GLY 108 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 1d2aA1 GLY 108 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 1d2aA1 SER 109 H -0.01 0.38 -0.29 -0.55 8.46 8.00 1d2aA1 SER 109 HA 0.03 0.01 0.52 -0.75 4.49 4.29 1d2aA1 SER 109 HB2 0.15 0.00 -0.19 -0.04 3.95 3.87 1d2aA1 SER 109 HB3 0.04 -0.07 -0.03 -0.04 3.93 3.83 1d2aA1 LYS 110 H 0.05 0.04 0.20 -0.55 8.42 8.15 1d2aA1 LYS 110 HA 0.01 0.06 0.33 -0.75 4.32 3.97 1d2aA1 LYS 110 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1d2aA1 LYS 110 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 1d2aA1 LYS 110 HG2 0.03 -0.05 -0.05 -0.04 1.46 1.35 1d2aA1 LYS 110 HG3 0.02 0.18 -0.45 -0.04 1.46 1.17 1d2aA1 LYS 110 HD2 -0.02 -0.06 -0.15 -0.04 1.69 1.42 1d2aA1 LYS 110 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.53 1d2aA1 LYS 110 HE2 -0.01 0.26 -0.52 -0.04 2.99 2.68 1d2aA1 LYS 110 HE3 -0.00 -0.18 -0.65 -0.04 2.99 2.11 1d2aA1 ALA 111 H 0.11 0.59 0.03 -0.55 8.40 8.59 1d2aA1 ALA 111 HA 0.02 0.14 0.26 -0.75 4.34 4.00 1d2aA1 ALA 111 HB3 0.14 -0.08 -0.05 -0.04 1.41 1.38 1d2aA1 LYS 112 H -0.05 0.52 0.14 -0.55 8.42 8.48 1d2aA1 LYS 112 HA 0.03 0.11 0.80 -0.75 4.32 4.50 1d2aA1 LYS 112 HB2 -0.10 0.09 0.16 -0.04 1.87 1.98 1d2aA1 LYS 112 HB3 -0.19 0.09 0.36 -0.04 1.79 2.00 1d2aA1 LYS 112 HG2 0.16 -0.12 -0.12 -0.04 1.46 1.34 1d2aA1 LYS 112 HG3 0.04 0.02 -0.06 -0.04 1.46 1.42 1d2aA1 LYS 112 HD2 0.06 -0.06 -0.02 -0.04 1.69 1.63 1d2aA1 LYS 112 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 1d2aA1 LYS 112 HE2 -0.18 -0.05 0.02 -0.04 2.99 2.74 1d2aA1 LYS 112 HE3 0.12 -0.02 -0.00 -0.04 2.99 3.05 1d2aA1 VAL 113 H 0.08 0.23 0.09 -0.55 8.24 8.10 1d2aA1 VAL 113 HA 0.10 0.26 0.73 -0.75 4.13 4.47 1d2aA1 VAL 113 HB 0.10 0.02 0.12 -0.04 2.12 2.32 1d2aA1 VAL 113 HG13 0.09 -0.04 -0.16 -0.04 0.97 0.83 1d2aA1 VAL 113 HG23 0.24 0.02 -0.11 -0.04 0.95 1.06 1d2aA1 CYS 114 H 0.12 0.55 0.42 -0.55 8.50 9.04 1d2aA1 CYS 114 HA 0.06 0.08 0.56 -0.75 4.58 4.53 1d2aA1 CYS 114 HB2 0.02 0.03 0.00 -0.04 2.97 2.98 1d2aA1 CYS 114 HB3 0.01 0.12 0.01 -0.04 2.97 3.07 1d2aA1 LEU 115 H 0.03 0.21 0.13 -0.55 8.37 8.20 1d2aA1 LEU 115 HA 0.13 0.06 0.59 -0.75 4.35 4.38 1d2aA1 LEU 115 HB2 0.04 0.04 0.04 -0.04 1.64 1.71 1d2aA1 LEU 115 HB3 0.01 0.00 -0.02 -0.04 1.64 1.60 1d2aA1 LEU 115 HG 0.07 -0.02 -0.09 -0.04 1.64 1.57 1d2aA1 LEU 115 HD13 0.08 -0.03 -0.43 -0.04 0.93 0.51 1d2aA1 LEU 115 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 1d2aA1 PHE 116 H 0.32 0.57 0.27 -0.55 8.34 8.94 1d2aA1 PHE 116 HA 0.45 0.14 0.40 -0.75 4.62 4.86 1d2aA1 PHE 116 HB2 0.21 0.10 0.13 -0.04 3.15 3.55 1d2aA1 PHE 116 HB3 0.24 -0.02 0.07 -0.04 3.06 3.30 1d2aA1 PHE 116 HD2 0.21 -0.04 0.02 -0.04 7.28 7.43 1d2aA1 PHE 116 HE2 -0.26 0.04 -0.07 -0.04 7.38 7.04 1d2aA1 PHE 116 HZ -0.02 0.05 -0.11 -0.04 7.32 7.19 1d2aA1 GLY 117 H 0.02 0.08 -0.12 -0.55 8.43 7.87 1d2aA1 GLY 117 HA2 -1.78 0.08 0.35 -0.51 4.01 2.15 1d2aA1 GLY 117 HA3 -0.32 0.19 0.35 -0.51 4.01 3.71 1d2aA1 ASP 118 H -0.03 0.44 -0.90 -0.55 8.40 7.36 1d2aA1 ASP 118 HA -0.19 0.01 0.43 -0.75 4.63 4.13 1d2aA1 ASP 118 HB2 -0.44 0.26 0.07 -0.04 2.71 2.56 1d2aA1 ASP 118 HB3 -0.61 0.05 0.01 -0.04 2.70 2.11 1d2aA1 TRP 119 H 0.06 0.44 -0.31 -0.55 7.97 7.61 1d2aA1 TRP 119 HA -0.00 0.22 0.65 -0.75 4.62 4.73 1d2aA1 TRP 119 HB2 -0.00 0.11 0.12 -0.04 3.23 3.42 1d2aA1 TRP 119 HB3 0.08 -0.07 0.10 -0.04 3.23 3.30 1d2aA1 TRP 119 HD1 0.02 0.04 -0.14 -0.04 7.22 7.10 1d2aA1 TRP 119 HE1 -0.15 0.04 -0.07 -0.04 10.20 9.98 1d2aA1 TRP 119 HE3 0.30 0.18 0.11 -0.04 7.59 8.14 1d2aA1 TRP 119 HZ2 -0.02 0.05 -0.07 -0.04 7.44 7.37 1d2aA1 TRP 119 HZ3 0.22 -0.09 -0.21 -0.04 7.13 7.02 1d2aA1 TRP 119 HH2 0.34 0.01 -0.11 -0.04 7.19 7.38 1d2aA1 ASN 120 H -0.13 0.38 -0.58 -0.55 8.53 7.65 1d2aA1 ASN 120 HA 0.50 0.02 0.45 -0.75 4.76 4.98 1d2aA1 ASN 120 HB2 -0.12 0.06 0.12 -0.04 2.88 2.90 1d2aA1 ASN 120 HB3 0.04 0.05 0.00 -0.04 2.79 2.84 1d2aA1 ASN 120 HD21 0.13 0.29 0.00 -0.04 7.03 7.41 1d2aA1 ASN 120 HD22 0.12 -0.06 -0.05 -0.04 7.74 7.71 1d2aA1 THR 121 H 0.38 0.01 0.17 -0.55 8.28 8.30 1d2aA1 THR 121 HA 0.13 0.30 0.68 -0.75 4.39 4.75 1d2aA1 THR 121 HB 0.14 0.07 0.06 -0.04 4.32 4.55 1d2aA1 THR 121 HG23 0.21 0.04 -0.01 -0.04 1.22 1.42 1d2aA1 ASN 122 H 0.13 -0.02 -0.00 -0.55 8.53 8.08 1d2aA1 ASN 122 HA 0.05 -0.03 0.30 -0.75 4.76 4.33 1d2aA1 ASN 122 HB2 0.04 0.34 0.07 -0.04 2.88 3.29 1d2aA1 ASN 122 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 1d2aA1 ASN 122 HD21 0.01 0.04 -0.15 -0.04 7.03 6.88 1d2aA1 ASN 122 HD22 0.02 0.11 -0.24 -0.04 7.74 7.59 1d2aA1 ASP 123 H 0.06 -0.05 -0.16 -0.55 8.40 7.71 1d2aA1 ASP 123 HA 0.04 0.28 0.67 -0.75 4.63 4.87 1d2aA1 ASP 123 HB2 0.06 0.08 0.12 -0.04 2.71 2.92 1d2aA1 ASP 123 HB3 0.09 0.08 -0.05 -0.04 2.70 2.79 1d2aA1 GLY 124 H 0.01 0.01 -0.34 -0.55 8.43 7.57 1d2aA1 GLY 124 HA2 0.00 0.01 0.19 -0.51 4.01 3.71 1d2aA1 GLY 124 HA3 0.00 0.22 0.53 -0.51 4.01 4.25 1d2aA1 THR 125 H -0.08 -0.01 -0.40 -0.55 8.28 7.24 1d2aA1 THR 125 HA -0.07 0.12 0.34 -0.75 4.39 4.03 1d2aA1 THR 125 HB -0.58 -0.10 0.05 -0.04 4.32 3.64 1d2aA1 THR 125 HG23 -0.16 0.02 -0.08 -0.04 1.22 0.96 1d2aA1 VAL 126 H -0.24 0.04 -0.08 -0.55 8.24 7.41 1d2aA1 VAL 126 HA -0.00 0.22 0.71 -0.75 4.13 4.30 1d2aA1 VAL 126 HB -0.34 0.06 0.01 -0.04 2.12 1.82 1d2aA1 VAL 126 HG13 -0.41 0.02 -0.25 -0.04 0.97 0.28 1d2aA1 VAL 126 HG23 -0.66 -0.03 -0.12 -0.04 0.95 0.10 1d2aA1 GLN 127 H 0.22 0.14 0.10 -0.55 8.47 8.39 1d2aA1 GLN 127 HA 0.10 0.10 0.60 -0.75 4.36 4.41 1d2aA1 GLN 127 HB2 0.27 0.03 0.11 -0.04 2.15 2.52 1d2aA1 GLN 127 HB3 0.14 -0.09 0.04 -0.04 2.02 2.07 1d2aA1 GLN 127 HG2 0.07 -0.01 0.04 -0.04 2.40 2.46 1d2aA1 GLN 127 HG3 0.09 0.04 -0.06 -0.04 2.39 2.42 1d2aA1 GLN 127 HE21 -0.07 0.01 -0.00 -0.04 6.97 6.86 1d2aA1 GLN 127 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 1d2aA1 THR 128 H 0.11 0.12 0.15 -0.55 8.28 8.12 1d2aA1 THR 128 HA 0.24 0.13 0.43 -0.75 4.39 4.43 1d2aA1 THR 128 HB 0.06 -0.06 0.14 -0.04 4.32 4.42 1d2aA1 THR 128 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.97 1d2aA1 ILE 129 H 0.12 0.05 -0.03 -0.55 8.25 7.85 1d2aA1 ILE 129 HA 0.12 0.14 0.67 -0.75 4.18 4.35 1d2aA1 ILE 129 HB 0.09 0.02 0.09 -0.04 1.89 2.04 1d2aA1 ILE 129 HG12 0.06 -0.01 0.03 -0.04 1.49 1.53 1d2aA1 ILE 129 HG13 0.05 0.03 0.03 -0.04 1.21 1.29 1d2aA1 ILE 129 HG23 0.08 -0.04 -0.18 -0.04 0.93 0.75 1d2aA1 ILE 129 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 1d2aA1 ILE 130 H 0.15 0.52 0.25 -0.55 8.25 8.62 1d2aA1 ILE 130 HA 0.11 0.17 0.74 -0.75 4.18 4.45 1d2aA1 ILE 130 HB 0.15 -0.11 0.26 -0.04 1.89 2.14 1d2aA1 ILE 130 HG12 0.15 0.07 -0.07 -0.04 1.49 1.59 1d2aA1 ILE 130 HG13 0.33 0.09 -0.03 -0.04 1.21 1.56 1d2aA1 ILE 130 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 1d2aA1 ILE 130 HD13 0.38 0.00 -0.02 -0.04 0.88 1.20 1d2aA1 GLU 131 H 0.10 0.29 -0.01 -0.55 8.60 8.44 1d2aA1 GLU 131 HA 0.06 -0.05 0.42 -0.75 4.29 3.98 1d2aA1 GLU 131 HB2 0.06 0.04 0.00 -0.04 2.09 2.15 1d2aA1 GLU 131 HB3 0.05 0.06 -0.06 -0.04 1.99 2.00 1d2aA1 GLU 131 HG2 0.06 -0.07 -0.05 -0.04 2.34 2.24 1d2aA1 GLU 131 HG3 0.09 0.10 -0.07 -0.04 2.34 2.41 1d2aA1 ASP 132 H 0.06 0.10 0.16 -0.55 8.40 8.17 1d2aA1 ASP 132 HA 0.01 0.00 0.48 -0.75 4.63 4.37 1d2aA1 ASP 132 HB2 0.08 -0.02 0.20 -0.04 2.71 2.93 1d2aA1 ASP 132 HB3 0.11 0.08 0.20 -0.04 2.70 3.05 1d2aA1 PRO 133 HA -0.12 0.16 0.51 -0.51 4.44 4.47 1d2aA1 PRO 133 HB2 -1.42 0.02 -0.13 -0.04 2.28 0.70 1d2aA1 PRO 133 HB3 -0.50 0.15 -0.19 -0.04 2.02 1.44 1d2aA1 PRO 133 HG2 -0.82 -0.02 -0.08 -0.04 2.03 1.08 1d2aA1 PRO 133 HG3 -0.76 0.09 -0.06 -0.04 2.03 1.25 1d2aA1 PRO 133 HD2 -0.08 -0.13 0.26 -0.04 3.68 3.69 1d2aA1 PRO 133 HD3 -0.15 0.41 0.27 -0.04 3.65 4.14 1d2aA1 TRP 134 H 0.15 0.00 -0.18 -0.55 7.97 7.40 1d2aA1 TRP 134 HA 0.14 0.06 0.29 -0.75 4.62 4.36 1d2aA1 TRP 134 HB2 0.01 -0.11 0.08 -0.04 3.23 3.18 1d2aA1 TRP 134 HB3 -0.13 -0.05 0.06 -0.04 3.23 3.07 1d2aA1 TRP 134 HD1 -1.59 -0.03 -0.11 -0.04 7.22 5.46 1d2aA1 TRP 134 HE1 -0.69 0.06 -0.07 -0.04 10.20 9.45 1d2aA1 TRP 134 HE3 0.28 -0.12 0.01 -0.04 7.59 7.71 1d2aA1 TRP 134 HZ2 0.03 0.06 -0.02 -0.04 7.44 7.47 1d2aA1 TRP 134 HZ3 0.45 -0.03 0.01 -0.04 7.13 7.51 1d2aA1 TRP 134 HH2 0.16 0.05 -0.00 -0.04 7.19 7.36 1d2aA1 TYR 135 H 0.11 0.05 -0.20 -0.55 8.29 7.69 1d2aA1 TYR 135 HA -0.40 0.17 0.57 -0.75 4.56 4.15 1d2aA1 TYR 135 HB2 0.06 -0.05 0.03 -0.04 3.06 3.06 1d2aA1 TYR 135 HB3 -0.00 0.06 0.10 -0.04 2.98 3.10 1d2aA1 TYR 135 HD2 0.10 0.02 0.02 -0.04 7.15 7.25 1d2aA1 TYR 135 HE2 0.26 0.01 -0.01 -0.04 6.85 7.06 1d2aA1 GLY 136 H -0.01 0.30 -0.54 -0.55 8.43 7.64 1d2aA1 GLY 136 HA2 0.03 0.16 0.66 -0.51 4.01 4.35 1d2aA1 GLY 136 HA3 0.02 -0.11 0.37 -0.51 4.01 3.79 1d2aA1 ASP 137 H 0.05 0.03 0.19 -0.55 8.40 8.13 1d2aA1 ASP 137 HA 0.04 0.35 0.95 -0.75 4.63 5.21 1d2aA1 ASP 137 HB2 0.02 -0.09 0.20 -0.04 2.71 2.80 1d2aA1 ASP 137 HB3 0.01 0.17 0.04 -0.04 2.70 2.88 1d2aA1 ILE 138 H 0.02 0.28 0.17 -0.55 8.25 8.16 1d2aA1 ILE 138 HA 0.13 0.04 0.36 -0.75 4.18 3.95 1d2aA1 ILE 138 HB -0.08 0.05 0.15 -0.04 1.89 1.97 1d2aA1 ILE 138 HG12 -0.04 0.07 0.01 -0.04 1.49 1.49 1d2aA1 ILE 138 HG13 -0.07 -0.09 0.16 -0.04 1.21 1.17 1d2aA1 ILE 138 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.88 1d2aA1 ILE 138 HD13 -0.18 0.02 0.04 -0.04 0.88 0.72 1d2aA1 GLN 139 H 0.06 0.09 -0.39 -0.55 8.47 7.69 1d2aA1 GLN 139 HA 0.07 0.15 0.47 -0.75 4.36 4.29 1d2aA1 GLN 139 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1d2aA1 GLN 139 HB3 0.03 0.05 -0.06 -0.04 2.02 2.00 1d2aA1 GLN 139 HG2 0.01 0.05 0.02 -0.04 2.40 2.43 1d2aA1 GLN 139 HG3 0.02 0.05 0.03 -0.04 2.39 2.45 1d2aA1 GLN 139 HE21 0.04 0.06 -0.00 -0.04 6.97 7.03 1d2aA1 GLN 139 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 1d2aA1 ASP 140 H 0.11 0.49 -0.15 -0.55 8.40 8.31 1d2aA1 ASP 140 HA 0.06 0.13 0.55 -0.75 4.63 4.62 1d2aA1 ASP 140 HB2 -0.02 0.16 0.16 -0.04 2.71 2.97 1d2aA1 ASP 140 HB3 -0.06 -0.00 0.04 -0.04 2.70 2.63 1d2aA1 PHE 141 H 0.32 0.23 -0.20 -0.55 8.34 8.13 1d2aA1 PHE 141 HA 0.04 -0.00 0.38 -0.75 4.62 4.28 1d2aA1 PHE 141 HB2 -0.02 0.16 0.12 -0.04 3.15 3.37 1d2aA1 PHE 141 HB3 -0.01 0.07 -0.09 -0.04 3.06 2.99 1d2aA1 PHE 141 HD2 -0.04 0.11 -0.17 -0.04 7.28 7.14 1d2aA1 PHE 141 HE2 -0.06 0.09 -0.18 -0.04 7.38 7.19 1d2aA1 PHE 141 HZ 0.07 0.00 -0.18 -0.04 7.32 7.17 1d2aA1 GLU 142 H 0.18 0.49 -0.10 -0.55 8.60 8.62 1d2aA1 GLU 142 HA 0.13 0.07 0.38 -0.75 4.29 4.11 1d2aA1 GLU 142 HB2 0.08 0.04 0.12 -0.04 2.09 2.28 1d2aA1 GLU 142 HB3 0.11 0.05 0.17 -0.04 1.99 2.28 1d2aA1 GLU 142 HG2 0.06 0.00 -0.01 -0.04 2.34 2.35 1d2aA1 GLU 142 HG3 0.11 0.00 -0.18 -0.04 2.34 2.22 1d2aA1 TYR 143 H 0.20 0.43 -0.27 -0.55 8.29 8.10 1d2aA1 TYR 143 HA 0.01 0.07 0.46 -0.75 4.56 4.35 1d2aA1 TYR 143 HB2 0.00 0.07 0.15 -0.04 3.06 3.24 1d2aA1 TYR 143 HB3 -0.01 0.04 0.12 -0.04 2.98 3.09 1d2aA1 TYR 143 HD2 -0.02 0.01 0.00 -0.04 7.15 7.10 1d2aA1 TYR 143 HE2 -0.03 0.06 0.05 -0.04 6.85 6.89 1d2aA1 ASN 144 H 0.07 0.43 -0.27 -0.55 8.53 8.21 1d2aA1 ASN 144 HA -0.10 -0.02 0.41 -0.75 4.76 4.29 1d2aA1 ASN 144 HB2 0.00 0.17 0.18 -0.04 2.88 3.19 1d2aA1 ASN 144 HB3 -0.04 -0.09 -0.03 -0.04 2.79 2.58 1d2aA1 ASN 144 HD21 0.00 0.22 0.01 -0.04 7.03 7.22 1d2aA1 ASN 144 HD22 0.02 -0.05 0.00 -0.04 7.74 7.67 1d2aA1 PHE 145 H 0.13 0.54 -0.21 -0.55 8.34 8.24 1d2aA1 PHE 145 HA -0.14 -0.04 0.32 -0.75 4.62 4.01 1d2aA1 PHE 145 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 1d2aA1 PHE 145 HB3 -0.14 0.21 0.15 -0.04 3.06 3.24 1d2aA1 PHE 145 HD2 -0.27 -0.03 -0.22 -0.04 7.28 6.71 1d2aA1 PHE 145 HE2 -0.35 0.01 -0.06 -0.04 7.38 6.94 1d2aA1 PHE 145 HZ -0.28 0.10 -0.03 -0.04 7.32 7.06 1d2aA1 LYS 146 H -0.01 0.44 -0.16 -0.55 8.42 8.15 1d2aA1 LYS 146 HA -0.09 0.04 0.38 -0.75 4.32 3.90 1d2aA1 LYS 146 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1d2aA1 LYS 146 HB3 -0.31 0.10 0.19 -0.04 1.79 1.72 1d2aA1 LYS 146 HG2 -0.27 -0.04 -0.24 -0.04 1.46 0.88 1d2aA1 LYS 146 HG3 -0.08 -0.01 0.02 -0.04 1.46 1.36 1d2aA1 LYS 146 HD2 0.03 -0.03 0.02 -0.04 1.69 1.68 1d2aA1 LYS 146 HD3 -0.12 -0.02 0.03 -0.04 1.68 1.52 1d2aA1 LYS 146 HE2 0.02 0.12 0.05 -0.04 2.99 3.14 1d2aA1 LYS 146 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.81 1d2aA1 GLN 147 H -0.46 0.52 -0.14 -0.55 8.47 7.84 1d2aA1 GLN 147 HA -0.72 0.02 0.41 -0.75 4.36 3.31 1d2aA1 GLN 147 HB2 -0.32 0.01 0.13 -0.04 2.15 1.92 1d2aA1 GLN 147 HB3 -0.54 -0.01 -0.05 -0.04 2.02 1.38 1d2aA1 GLN 147 HG2 -0.61 -0.07 0.04 -0.04 2.40 1.72 1d2aA1 GLN 147 HG3 -0.96 0.30 0.11 -0.04 2.39 1.80 1d2aA1 GLN 147 HE21 0.17 0.40 -0.15 -0.04 6.97 7.35 1d2aA1 GLN 147 HE22 0.07 0.37 -0.11 -0.04 7.69 7.98 1d2aA1 ILE 148 H -0.32 0.72 -0.01 -0.55 8.25 8.08 1d2aA1 ILE 148 HA -0.25 -0.03 0.38 -0.75 4.18 3.52 1d2aA1 ILE 148 HB -0.30 0.14 0.07 -0.04 1.89 1.76 1d2aA1 ILE 148 HG12 0.12 -0.06 -0.00 -0.04 1.49 1.51 1d2aA1 ILE 148 HG13 -0.04 -0.02 0.03 -0.04 1.21 1.14 1d2aA1 ILE 148 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.59 1d2aA1 ILE 148 HD13 -0.09 -0.04 -0.15 -0.04 0.88 0.56 1d2aA1 THR 149 H -0.43 0.64 -0.17 -0.55 8.28 7.77 1d2aA1 THR 149 HA -0.26 0.02 0.39 -0.75 4.39 3.79 1d2aA1 THR 149 HB -0.25 0.10 0.12 -0.04 4.32 4.25 1d2aA1 THR 149 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.95 1d2aA1 TYR 150 H -0.24 0.50 -0.18 -0.55 8.29 7.82 1d2aA1 TYR 150 HA -0.15 0.03 0.38 -0.75 4.56 4.06 1d2aA1 TYR 150 HB2 -0.30 0.10 0.12 -0.04 3.06 2.94 1d2aA1 TYR 150 HB3 -0.67 0.08 0.14 -0.04 2.98 2.49 1d2aA1 TYR 150 HD2 -0.01 0.05 -0.14 -0.04 7.15 7.02 1d2aA1 TYR 150 HE2 0.09 -0.07 0.02 -0.04 6.85 6.86 1d2aA1 PHE 151 H -0.53 0.61 -0.09 -0.55 8.34 7.78 1d2aA1 PHE 151 HA -0.11 0.08 0.36 -0.75 4.62 4.19 1d2aA1 PHE 151 HB2 -1.59 0.01 0.01 -0.04 3.15 1.53 1d2aA1 PHE 151 HB3 -0.87 0.04 -0.02 -0.04 3.06 2.16 1d2aA1 PHE 151 HD2 -0.10 -0.02 -0.27 -0.04 7.28 6.85 1d2aA1 PHE 151 HE2 0.05 -0.08 -0.12 -0.04 7.38 7.19 1d2aA1 PHE 151 HZ -0.01 0.15 -0.13 -0.04 7.32 7.29 1d2aA1 SER 152 H -0.18 0.54 -0.33 -0.55 8.46 7.95 1d2aA1 SER 152 HA 0.44 -0.03 0.39 -0.75 4.49 4.53 1d2aA1 SER 152 HB2 -0.05 0.19 0.20 -0.04 3.95 4.26 1d2aA1 SER 152 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.84 1d2aA1 LYS 153 H -0.09 0.52 -0.11 -0.55 8.42 8.19 1d2aA1 LYS 153 HA -0.04 0.02 0.36 -0.75 4.32 3.91 1d2aA1 LYS 153 HB2 -0.19 0.10 0.13 -0.04 1.87 1.87 1d2aA1 LYS 153 HB3 -0.10 -0.03 0.00 -0.04 1.79 1.62 1d2aA1 LYS 153 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 1d2aA1 LYS 153 HG3 -0.10 0.14 0.09 -0.04 1.46 1.55 1d2aA1 LYS 153 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.49 1d2aA1 LYS 153 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 1d2aA1 LYS 153 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.83 1d2aA1 LYS 153 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.84 1d2aA1 GLN 154 H -0.10 0.48 -0.15 -0.55 8.47 8.15 1d2aA1 GLN 154 HA -0.00 0.00 0.40 -0.75 4.36 4.01 1d2aA1 GLN 154 HB2 0.18 0.01 0.18 -0.04 2.15 2.48 1d2aA1 GLN 154 HB3 0.25 0.02 0.06 -0.04 2.02 2.31 1d2aA1 GLN 154 HG2 -0.43 0.14 0.07 -0.04 2.40 2.13 1d2aA1 GLN 154 HG3 0.12 0.06 0.05 -0.04 2.39 2.58 1d2aA1 GLN 154 HE21 -0.11 -0.02 -0.02 -0.04 6.97 6.78 1d2aA1 GLN 154 HE22 -0.63 -0.01 -0.01 -0.04 7.69 7.00 1d2aA1 PHE 155 H 0.07 0.67 -0.15 -0.55 8.34 8.38 1d2aA1 PHE 155 HA -0.71 -0.02 0.41 -0.75 4.62 3.55 1d2aA1 PHE 155 HB2 -0.70 0.01 0.12 -0.04 3.15 2.54 1d2aA1 PHE 155 HB3 0.01 0.16 0.19 -0.04 3.06 3.37 1d2aA1 PHE 155 HD2 -1.26 0.03 -0.25 -0.04 7.28 5.76 1d2aA1 PHE 155 HE2 -0.53 0.01 -0.12 -0.04 7.38 6.70 1d2aA1 PHE 155 HZ -1.11 0.01 -0.11 -0.04 7.32 6.07 1d2aA1 LEU 156 H 0.21 0.58 -0.08 -0.55 8.37 8.52 1d2aA1 LEU 156 HA 0.26 -0.02 0.33 -0.75 4.35 4.17 1d2aA1 LEU 156 HB2 0.03 0.10 0.10 -0.04 1.64 1.84 1d2aA1 LEU 156 HB3 0.06 -0.02 0.01 -0.04 1.64 1.65 1d2aA1 LEU 156 HG 0.05 0.17 0.02 -0.04 1.64 1.84 1d2aA1 LEU 156 HD13 -0.20 -0.03 -0.22 -0.04 0.93 0.45 1d2aA1 LEU 156 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 1d2aA1 LYS 157 H 0.03 0.41 -0.39 -0.55 8.42 7.92 1d2aA1 LYS 157 HA 0.02 0.02 0.46 -0.75 4.32 4.06 1d2aA1 LYS 157 HB2 0.00 -0.04 0.08 -0.04 1.87 1.86 1d2aA1 LYS 157 HB3 0.02 0.12 0.21 -0.04 1.79 2.10 1d2aA1 LYS 157 HG2 0.04 0.01 -0.17 -0.04 1.46 1.30 1d2aA1 LYS 157 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 1d2aA1 LYS 157 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.59 1d2aA1 LYS 157 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1d2aA1 LYS 157 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1d2aA1 LYS 157 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1d2aA1 LYS 158 H 0.02 0.48 -0.03 -0.55 8.42 8.34 1d2aA1 LYS 158 HA 0.05 0.16 0.89 -0.75 4.32 4.66 1d2aA1 LYS 158 HB2 0.29 -0.02 0.08 -0.04 1.87 2.17 1d2aA1 LYS 158 HB3 0.15 -0.06 0.04 -0.04 1.79 1.88 1d2aA1 LYS 158 HG2 0.11 -0.05 -0.08 -0.04 1.46 1.39 1d2aA1 LYS 158 HG3 0.16 0.37 0.10 -0.04 1.46 2.05 1d2aA1 LYS 158 HD2 0.33 -0.03 -0.04 -0.04 1.69 1.91 1d2aA1 LYS 158 HD3 0.14 -0.05 -0.03 -0.04 1.68 1.69 1d2aA1 LYS 158 HE2 0.22 -0.04 0.00 -0.04 2.99 3.13 1d2aA1 LYS 158 HE3 0.65 -0.07 -0.09 -0.04 2.99 3.44 1d2aA1 GLU 159 H -0.23 0.71 0.13 -0.55 8.60 8.67 1d2aA1 GLU 159 HA -0.04 0.11 0.59 -0.75 4.29 4.20 1d2aA1 GLU 159 HB2 -0.83 0.05 -0.02 -0.04 2.09 1.25 1d2aA1 GLU 159 HB3 -0.37 -0.03 0.02 -0.04 1.99 1.57 1d2aA1 GLU 159 HG2 -1.02 0.04 0.10 -0.04 2.34 1.42 1d2aA1 GLU 159 HG3 -2.04 -0.08 -0.02 -0.04 2.34 0.15 1d2aA1 LEU 160 H -0.04 0.26 -0.29 -0.55 8.37 7.76 1d2aA1 LEU 160 HA -0.03 0.15 0.46 -0.75 4.35 4.18 1d2aA1 LEU 160 HB2 0.02 0.21 0.10 -0.04 1.64 1.92 1d2aA1 LEU 160 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 1d2aA1 LEU 160 HG 0.11 -0.00 0.01 -0.04 1.64 1.72 1d2aA1 LEU 160 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 1d2aA1 LEU 160 HD23 -0.11 -0.00 -0.17 -0.04 0.89 0.56