============================================================================= 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. TRP 15 1.040 -3.815 31.133 120.015 -99.200 -91.000 TRP6 15 1.020 -4.271 32.693 118.302 -99.200 -91.000 PHE 19 1.000 0.164 31.914 116.873 -99.200 -91.000 PHE 36 1.000 -4.287 44.132 112.104 -99.200 -91.000 PHE 39 1.000 -10.471 44.885 110.918 -99.200 -91.000 PHE 40 1.000 -6.456 46.507 107.308 -99.200 -91.000 PHE 50 1.000 -6.355 49.084 112.514 -99.200 -91.000 PHE 61 1.000 -0.468 46.752 110.079 -99.200 -91.000 HIS 91 0.900 -6.492 46.683 130.537 -99.200 -91.000 HIS 96 0.900 -9.894 47.740 121.214 -99.200 -91.000 HIS 109 0.900 -16.863 42.615 109.429 -99.200 -91.000 HIS 126 0.900 -15.434 22.334 116.694 -99.200 -91.000 TRP 130 1.040 -10.757 27.861 116.462 -99.200 -91.000 TRP6 130 1.020 -9.178 29.475 117.150 -99.200 -91.000 TYR 132 0.840 -20.982 27.213 118.687 -99.200 -91.000 TYR 136 0.840 -16.527 35.122 126.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2mD1 GLU 1 HA -0.10 -0.08 0.17 -0.75 4.29 3.53 2d2mD1 GLU 1 HB2 -0.13 0.00 -0.05 -0.04 2.09 1.88 2d2mD1 GLU 1 HB3 -0.08 0.02 0.04 -0.04 1.99 1.93 2d2mD1 GLU 1 HG2 -0.08 0.05 0.06 -0.04 2.34 2.32 2d2mD1 GLU 1 HG3 -0.11 -0.36 0.13 -0.04 2.34 1.95 2d2mD1 CYS 2 H -0.14 0.15 0.02 -0.55 8.50 7.98 2d2mD1 CYS 2 HA -0.30 -0.04 0.40 -0.75 4.58 3.90 2d2mD1 CYS 2 HB2 -0.13 0.03 0.19 -0.04 2.97 3.01 2d2mD1 CYS 2 HB3 -0.11 0.05 0.08 -0.04 2.97 2.96 2d2mD1 CYS 3 H -0.18 0.10 0.30 -0.55 8.50 8.17 2d2mD1 CYS 3 HA -0.01 -0.13 0.35 -0.75 4.58 4.03 2d2mD1 CYS 3 HB2 0.02 0.04 -0.54 -0.04 2.97 2.45 2d2mD1 CYS 3 HB3 -0.13 0.29 0.06 -0.04 2.97 3.15 2d2mD1 SER 4 H -0.07 0.02 0.09 -0.55 8.46 7.95 2d2mD1 SER 4 HA -0.10 0.32 0.61 -0.75 4.49 4.57 2d2mD1 SER 4 HB2 -0.07 -0.02 0.13 -0.04 3.95 3.95 2d2mD1 SER 4 HB3 -0.08 0.23 0.01 -0.04 3.93 4.05 2d2mD1 ARG 5 H -0.07 0.23 0.14 -0.55 8.46 8.21 2d2mD1 ARG 5 HA -0.06 0.13 0.33 -0.75 4.34 3.99 2d2mD1 ARG 5 HB2 -0.05 0.08 0.17 -0.04 1.90 2.07 2d2mD1 ARG 5 HB3 -0.04 -0.07 0.13 -0.04 1.80 1.77 2d2mD1 ARG 5 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 2d2mD1 ARG 5 HG3 -0.04 -0.02 -0.21 -0.04 1.67 1.36 2d2mD1 ARG 5 HD2 -0.04 0.01 0.11 -0.04 3.22 3.25 2d2mD1 ARG 5 HD3 -0.03 0.04 0.06 -0.04 3.22 3.25 2d2mD1 GLY 6 H -0.05 0.07 -0.24 -0.55 8.43 7.67 2d2mD1 GLY 6 HA2 -0.05 0.10 0.41 -0.51 4.01 3.97 2d2mD1 GLY 6 HA3 -0.05 0.05 0.26 -0.51 4.01 3.77 2d2mD1 ASP 7 H -0.07 0.07 -0.09 -0.55 8.40 7.76 2d2mD1 ASP 7 HA -0.16 -0.00 0.40 -0.75 4.63 4.11 2d2mD1 ASP 7 HB2 -0.06 0.09 0.16 -0.04 2.71 2.86 2d2mD1 ASP 7 HB3 -0.05 0.03 0.09 -0.04 2.70 2.73 2d2mD1 ALA 8 H -0.10 0.56 -0.23 -0.55 8.40 8.08 2d2mD1 ALA 8 HA -0.17 -0.03 0.27 -0.75 4.34 3.65 2d2mD1 ALA 8 HB3 -0.09 0.04 -0.16 -0.04 1.41 1.16 2d2mD1 GLU 9 H -0.08 0.58 -0.21 -0.55 8.60 8.35 2d2mD1 GLU 9 HA -0.05 -0.02 0.33 -0.75 4.29 3.80 2d2mD1 GLU 9 HB2 -0.05 0.09 0.23 -0.04 2.09 2.32 2d2mD1 GLU 9 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 2d2mD1 GLU 9 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 2d2mD1 GLU 9 HG3 -0.04 0.25 0.13 -0.04 2.34 2.63 2d2mD1 VAL 10 H -0.10 0.66 -0.10 -0.55 8.24 8.15 2d2mD1 VAL 10 HA -0.01 0.02 0.48 -0.75 4.13 3.87 2d2mD1 VAL 10 HB -0.16 0.16 0.23 -0.04 2.12 2.31 2d2mD1 VAL 10 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 2d2mD1 VAL 10 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.91 2d2mD1 VAL 11 H -0.26 0.71 0.02 -0.55 8.24 8.16 2d2mD1 VAL 11 HA -0.83 -0.06 0.38 -0.75 4.13 2.86 2d2mD1 VAL 11 HB -0.42 0.13 0.18 -0.04 2.12 1.97 2d2mD1 VAL 11 HG13 -1.28 -0.01 -0.16 -0.04 0.97 -0.52 2d2mD1 VAL 11 HG23 -0.68 0.01 -0.16 -0.04 0.95 0.08 2d2mD1 ILE 12 H -0.18 0.86 0.03 -0.55 8.25 8.41 2d2mD1 ILE 12 HA 0.02 -0.04 0.23 -0.75 4.18 3.63 2d2mD1 ILE 12 HB -0.02 0.11 0.01 -0.04 1.89 1.94 2d2mD1 ILE 12 HG12 -0.10 0.04 -0.18 -0.04 1.49 1.21 2d2mD1 ILE 12 HG13 -0.13 0.10 0.02 -0.04 1.21 1.16 2d2mD1 ILE 12 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.87 2d2mD1 ILE 12 HD13 -0.05 -0.05 -0.10 -0.04 0.88 0.64 2d2mD1 SER 13 H 0.01 0.31 -0.70 -0.55 8.46 7.52 2d2mD1 SER 13 HA 0.09 0.04 0.49 -0.75 4.49 4.35 2d2mD1 SER 13 HB2 0.03 0.13 0.15 -0.04 3.95 4.22 2d2mD1 SER 13 HB3 0.06 0.05 0.30 -0.04 3.93 4.29 2d2mD1 GLU 14 H 0.16 0.88 0.22 -0.55 8.60 9.32 2d2mD1 GLU 14 HA 0.20 0.01 0.36 -0.75 4.29 4.10 2d2mD1 GLU 14 HB2 0.56 0.09 0.17 -0.04 2.09 2.86 2d2mD1 GLU 14 HB3 0.54 -0.04 0.01 -0.04 1.99 2.46 2d2mD1 GLU 14 HG2 0.21 -0.01 -0.02 -0.04 2.34 2.47 2d2mD1 GLU 14 HG3 0.19 0.04 0.06 -0.04 2.34 2.59 2d2mD1 TRP 15 H 0.48 0.83 -0.28 -0.55 7.97 8.45 2d2mD1 TRP 15 HA 0.46 0.03 0.51 -0.75 4.62 4.87 2d2mD1 TRP 15 HB2 0.43 -0.04 -0.02 -0.04 3.23 3.55 2d2mD1 TRP 15 HB3 0.15 0.08 0.03 -0.04 3.23 3.44 2d2mD1 TRP 15 HD1 0.15 0.08 -0.16 -0.04 7.22 7.24 2d2mD1 TRP 15 HE1 -0.01 -0.00 -0.03 -0.04 10.20 10.12 2d2mD1 TRP 15 HE3 0.75 -0.01 -0.04 -0.04 7.59 8.25 2d2mD1 TRP 15 HZ2 -0.05 0.05 -0.02 -0.04 7.44 7.38 2d2mD1 TRP 15 HZ3 0.21 0.01 -0.06 -0.04 7.13 7.25 2d2mD1 TRP 15 HH2 0.21 -0.01 -0.03 -0.04 7.19 7.32 2d2mD1 ASP 16 H 0.36 0.56 -0.13 -0.55 8.40 8.65 2d2mD1 ASP 16 HA 0.16 0.04 0.44 -0.75 4.63 4.52 2d2mD1 ASP 16 HB2 0.15 0.15 0.20 -0.04 2.71 3.17 2d2mD1 ASP 16 HB3 0.12 -0.07 0.15 -0.04 2.70 2.86 2d2mD1 GLN 17 H 0.13 0.01 -1.35 -0.55 8.47 6.71 2d2mD1 GLN 17 HA 0.02 0.04 0.53 -0.75 4.36 4.19 2d2mD1 GLN 17 HB2 0.10 0.11 0.00 -0.04 2.15 2.33 2d2mD1 GLN 17 HB3 0.06 0.17 0.09 -0.04 2.02 2.30 2d2mD1 GLN 17 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 2d2mD1 GLN 17 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 2d2mD1 GLN 17 HE21 0.08 -0.05 -0.08 -0.04 6.97 6.88 2d2mD1 GLN 17 HE22 0.09 0.06 -0.27 -0.04 7.69 7.52 2d2mD1 VAL 18 H -0.11 0.40 0.02 -0.55 8.24 8.00 2d2mD1 VAL 18 HA -0.30 0.05 0.45 -0.75 4.13 3.58 2d2mD1 VAL 18 HB -0.74 0.11 0.19 -0.04 2.12 1.63 2d2mD1 VAL 18 HG13 -0.97 -0.03 -0.05 -0.04 0.97 -0.13 2d2mD1 VAL 18 HG23 -0.22 0.04 0.09 -0.04 0.95 0.82 2d2mD1 PHE 19 H -0.20 0.38 -0.49 -0.55 8.34 7.48 2d2mD1 PHE 19 HA -0.17 -0.02 0.80 -0.75 4.62 4.48 2d2mD1 PHE 19 HB2 -0.33 0.09 0.17 -0.04 3.15 3.04 2d2mD1 PHE 19 HB3 -0.16 -0.07 0.16 -0.04 3.06 2.95 2d2mD1 PHE 19 HD2 -0.98 0.03 -0.04 -0.04 7.28 6.25 2d2mD1 PHE 19 HE2 -1.31 -0.07 -0.05 -0.04 7.38 5.91 2d2mD1 PHE 19 HZ -0.27 -0.02 -0.03 -0.04 7.32 6.96 2d2mD1 ASN 20 H -0.05 0.13 -0.31 -0.55 8.53 7.75 2d2mD1 ASN 20 HA 0.03 0.39 0.69 -0.75 4.76 5.12 2d2mD1 ASN 20 HB2 0.00 -0.14 0.20 -0.04 2.88 2.91 2d2mD1 ASN 20 HB3 -0.01 0.22 0.13 -0.04 2.79 3.08 2d2mD1 ASN 20 HD21 -0.02 0.02 -0.18 -0.04 7.03 6.81 2d2mD1 ASN 20 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.62 2d2mD1 ALA 21 H 0.01 0.20 0.08 -0.55 8.40 8.14 2d2mD1 ALA 21 HA 0.02 0.18 0.66 -0.75 4.34 4.45 2d2mD1 ALA 21 HB3 0.01 0.01 0.16 -0.04 1.41 1.56 2d2mD1 ALA 22 H 0.01 0.23 -0.27 -0.55 8.40 7.82 2d2mD1 ALA 22 HA -0.00 0.08 0.33 -0.75 4.34 3.99 2d2mD1 ALA 22 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.38 2d2mD1 MET 23 H -0.01 0.00 -0.07 -0.55 8.47 7.85 2d2mD1 MET 23 HA -0.02 0.17 0.72 -0.75 4.52 4.64 2d2mD1 MET 23 HB2 -0.08 -0.02 0.17 -0.04 2.15 2.18 2d2mD1 MET 23 HB3 -0.09 -0.02 0.05 -0.04 2.03 1.92 2d2mD1 MET 23 HG2 -0.06 -0.09 -0.05 -0.04 2.63 2.40 2d2mD1 MET 23 HG3 -0.12 0.14 0.03 -0.04 2.56 2.57 2d2mD1 MET 23 HE3 -0.07 -0.00 0.00 -0.04 2.10 1.99 2d2mD1 ALA 24 H 0.06 0.12 0.04 -0.55 8.40 8.08 2d2mD1 ALA 24 HA 0.23 -0.11 0.38 -0.75 4.34 4.08 2d2mD1 ALA 24 HB3 0.11 0.04 0.04 -0.04 1.41 1.55 2d2mD1 GLY 25 H 0.03 -0.01 0.18 -0.55 8.43 8.08 2d2mD1 GLY 25 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 2d2mD1 GLY 25 HA3 0.01 0.17 0.56 -0.51 4.01 4.24 2d2mD1 SER 26 H 0.04 -0.18 0.05 -0.55 8.46 7.82 2d2mD1 SER 26 HA 0.01 0.15 0.67 -0.75 4.49 4.56 2d2mD1 SER 26 HB2 0.01 0.12 0.07 -0.04 3.95 4.12 2d2mD1 SER 26 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 2d2mD1 SER 27 H 0.04 0.33 0.10 -0.55 8.46 8.38 2d2mD1 SER 27 HA 0.02 0.19 1.00 -0.75 4.49 4.95 2d2mD1 SER 27 HB2 0.00 0.13 0.14 -0.04 3.95 4.18 2d2mD1 SER 27 HB3 0.01 -0.17 0.25 -0.04 3.93 3.98 2d2mD1 GLU 28 H 0.06 0.23 0.00 -0.55 8.60 8.34 2d2mD1 GLU 28 HA 0.27 0.17 0.46 -0.75 4.29 4.43 2d2mD1 GLU 28 HB2 0.02 0.01 0.07 -0.04 2.09 2.14 2d2mD1 GLU 28 HB3 0.03 0.07 0.02 -0.04 1.99 2.06 2d2mD1 GLU 28 HG2 -0.19 0.09 0.02 -0.04 2.34 2.22 2d2mD1 GLU 28 HG3 -0.18 0.09 0.04 -0.04 2.34 2.24 2d2mD1 SER 29 H 0.03 0.04 -0.36 -0.55 8.46 7.63 2d2mD1 SER 29 HA 0.01 0.11 0.43 -0.75 4.49 4.28 2d2mD1 SER 29 HB2 -0.00 0.09 -0.02 -0.04 3.95 3.98 2d2mD1 SER 29 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 2d2mD1 ALA 30 H 0.02 0.10 -0.08 -0.55 8.40 7.89 2d2mD1 ALA 30 HA 0.02 0.05 0.35 -0.75 4.34 4.01 2d2mD1 ALA 30 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 2d2mD1 VAL 31 H 0.03 0.31 -0.38 -0.55 8.24 7.64 2d2mD1 VAL 31 HA -0.02 0.09 0.42 -0.75 4.13 3.87 2d2mD1 VAL 31 HB 0.12 0.04 0.08 -0.04 2.12 2.31 2d2mD1 VAL 31 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 2d2mD1 VAL 31 HG23 -0.13 0.07 0.02 -0.04 0.95 0.87 2d2mD1 GLY 32 H 0.08 0.51 -0.18 -0.55 8.43 8.29 2d2mD1 GLY 32 HA2 0.11 -0.01 0.36 -0.51 4.01 3.96 2d2mD1 GLY 32 HA3 0.09 0.03 0.36 -0.51 4.01 3.98 2d2mD1 VAL 33 H 0.07 0.84 0.01 -0.55 8.24 8.60 2d2mD1 VAL 33 HA 0.22 -0.00 0.45 -0.75 4.13 4.05 2d2mD1 VAL 33 HB 0.17 -0.07 0.02 -0.04 2.12 2.20 2d2mD1 VAL 33 HG13 0.06 0.03 0.02 -0.04 0.97 1.04 2d2mD1 VAL 33 HG23 0.07 0.06 0.02 -0.04 0.95 1.06 2d2mD1 ALA 34 H 0.06 0.42 -0.27 -0.55 8.40 8.07 2d2mD1 ALA 34 HA 0.05 -0.05 0.32 -0.75 4.34 3.91 2d2mD1 ALA 34 HB3 0.01 0.09 0.14 -0.04 1.41 1.60 2d2mD1 ILE 35 H 0.05 0.42 -0.43 -0.55 8.25 7.74 2d2mD1 ILE 35 HA -0.03 0.04 0.34 -0.75 4.18 3.77 2d2mD1 ILE 35 HB -0.08 0.27 0.24 -0.04 1.89 2.28 2d2mD1 ILE 35 HG12 0.04 0.39 0.02 -0.04 1.49 1.89 2d2mD1 ILE 35 HG13 0.07 -0.09 -0.04 -0.04 1.21 1.10 2d2mD1 ILE 35 HG23 -0.26 -0.04 -0.18 -0.04 0.93 0.40 2d2mD1 ILE 35 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 2d2mD1 PHE 36 H 0.11 0.52 0.07 -0.55 8.34 8.48 2d2mD1 PHE 36 HA -0.28 -0.03 0.37 -0.75 4.62 3.93 2d2mD1 PHE 36 HB2 0.01 0.08 0.24 -0.04 3.15 3.44 2d2mD1 PHE 36 HB3 -0.49 -0.06 -0.02 -0.04 3.06 2.46 2d2mD1 PHE 36 HD2 -0.46 0.09 -0.00 -0.04 7.28 6.87 2d2mD1 PHE 36 HE2 -0.42 -0.00 -0.00 -0.04 7.38 6.91 2d2mD1 PHE 36 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 2d2mD1 ASP 37 H 0.13 0.80 -0.03 -0.55 8.40 8.75 2d2mD1 ASP 37 HA 0.26 -0.04 0.37 -0.75 4.63 4.46 2d2mD1 ASP 37 HB2 0.08 0.12 0.07 -0.04 2.71 2.95 2d2mD1 ASP 37 HB3 0.11 -0.02 -0.00 -0.04 2.70 2.74 2d2mD1 ALA 38 H 0.03 0.55 -0.28 -0.55 8.40 8.16 2d2mD1 ALA 38 HA 0.03 -0.03 0.42 -0.75 4.34 4.01 2d2mD1 ALA 38 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 2d2mD1 PHE 39 H 0.01 0.44 -0.20 -0.55 8.34 8.04 2d2mD1 PHE 39 HA -0.06 -0.01 0.41 -0.75 4.62 4.21 2d2mD1 PHE 39 HB2 -0.33 -0.02 0.03 -0.04 3.15 2.80 2d2mD1 PHE 39 HB3 -0.54 0.14 0.29 -0.04 3.06 2.91 2d2mD1 PHE 39 HD2 -0.29 0.00 -0.16 -0.04 7.28 6.79 2d2mD1 PHE 39 HE2 0.36 0.03 -0.10 -0.04 7.38 7.63 2d2mD1 PHE 39 HZ 0.26 0.00 -0.09 -0.04 7.32 7.45 2d2mD1 PHE 40 H -0.32 0.67 0.09 -0.55 8.34 8.22 2d2mD1 PHE 40 HA -0.39 -0.02 0.21 -0.75 4.62 3.67 2d2mD1 PHE 40 HB2 0.00 0.08 0.09 -0.04 3.15 3.29 2d2mD1 PHE 40 HB3 -0.05 0.03 -0.03 -0.04 3.06 2.96 2d2mD1 PHE 40 HD2 0.02 0.00 -0.14 -0.04 7.28 7.12 2d2mD1 PHE 40 HE2 -0.00 -0.04 -0.13 -0.04 7.38 7.17 2d2mD1 PHE 40 HZ -0.40 -0.03 -0.03 -0.04 7.32 6.82 2d2mD1 ALA 41 H 0.07 0.48 -0.37 -0.55 8.40 8.04 2d2mD1 ALA 41 HA 0.01 -0.01 0.35 -0.75 4.34 3.94 2d2mD1 ALA 41 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 2d2mD1 SER 42 H -0.03 0.45 -0.02 -0.55 8.46 8.31 2d2mD1 SER 42 HA -0.01 0.04 0.52 -0.75 4.49 4.28 2d2mD1 SER 42 HB2 0.32 -0.07 0.04 -0.04 3.95 4.20 2d2mD1 SER 42 HB3 0.10 -0.03 0.13 -0.04 3.93 4.09 2d2mD1 SER 43 H -0.44 0.51 0.11 -0.55 8.46 8.09 2d2mD1 SER 43 HA -1.38 0.01 0.38 -0.75 4.49 2.75 2d2mD1 SER 43 HB2 -0.37 -0.08 0.08 -0.04 3.95 3.53 2d2mD1 SER 43 HB3 -0.66 -0.02 0.07 -0.04 3.93 3.28 2d2mD1 GLY 44 H -0.26 0.51 -0.50 -0.55 8.43 7.62 2d2mD1 GLY 44 HA2 -0.09 0.11 0.32 -0.51 4.01 3.83 2d2mD1 GLY 44 HA3 -0.11 0.01 0.46 -0.51 4.01 3.86 2d2mD1 VAL 45 H -0.25 -0.10 -0.99 -0.55 8.24 6.35 2d2mD1 VAL 45 HA 0.01 0.01 0.23 -0.75 4.13 3.63 2d2mD1 VAL 45 HB -0.05 -0.06 -0.16 -0.04 2.12 1.80 2d2mD1 VAL 45 HG13 0.39 0.02 -0.16 -0.04 0.97 1.18 2d2mD1 VAL 45 HG23 0.08 -0.00 -0.04 -0.04 0.95 0.95 2d2mD1 SER 46 H 0.07 0.10 0.09 -0.55 8.46 8.18 2d2mD1 SER 46 HA -0.09 0.24 0.64 -0.75 4.49 4.53 2d2mD1 SER 46 HB2 -0.03 -0.07 -0.00 -0.04 3.95 3.80 2d2mD1 SER 46 HB3 -0.01 0.07 0.08 -0.04 3.93 4.02 2d2mD1 PRO 47 HA -0.34 0.04 0.30 -0.51 4.44 3.93 2d2mD1 PRO 47 HB2 -0.65 0.03 -0.15 -0.04 2.28 1.47 2d2mD1 PRO 47 HB3 -2.28 0.03 0.04 -0.04 2.02 -0.23 2d2mD1 PRO 47 HG2 -0.32 0.02 0.01 -0.04 2.03 1.70 2d2mD1 PRO 47 HG3 -0.48 0.05 0.05 -0.04 2.03 1.61 2d2mD1 PRO 47 HD2 -0.24 0.09 0.24 -0.04 3.68 3.73 2d2mD1 PRO 47 HD3 -0.57 0.30 0.20 -0.04 3.65 3.53 2d2mD1 SER 48 H -0.11 0.10 -0.53 -0.55 8.46 7.37 2d2mD1 SER 48 HA -0.04 0.06 0.44 -0.75 4.49 4.18 2d2mD1 SER 48 HB2 -0.07 0.01 0.07 -0.04 3.95 3.91 2d2mD1 SER 48 HB3 -0.04 0.00 0.04 -0.04 3.93 3.90 2d2mD1 MET 49 H 0.25 0.26 -0.85 -0.55 8.47 7.58 2d2mD1 MET 49 HA 0.01 0.17 0.85 -0.75 4.52 4.79 2d2mD1 MET 49 HB2 0.05 -0.03 -0.11 -0.04 2.15 2.01 2d2mD1 MET 49 HB3 0.11 0.05 -0.04 -0.04 2.03 2.11 2d2mD1 MET 49 HG2 -0.27 -0.03 -0.03 -0.04 2.63 2.26 2d2mD1 MET 49 HG3 -0.07 0.01 0.06 -0.04 2.56 2.52 2d2mD1 MET 49 HE3 0.05 -0.01 0.06 -0.04 2.10 2.15 2d2mD1 PHE 50 H 0.47 0.20 0.15 -0.55 8.34 8.61 2d2mD1 PHE 50 HA 0.10 0.25 0.79 -0.75 4.62 5.02 2d2mD1 PHE 50 HB2 0.13 -0.08 0.04 -0.04 3.15 3.19 2d2mD1 PHE 50 HB3 0.21 0.05 0.09 -0.04 3.06 3.37 2d2mD1 PHE 50 HD2 0.24 -0.03 -0.01 -0.04 7.28 7.45 2d2mD1 PHE 50 HE2 0.44 0.03 -0.15 -0.04 7.38 7.65 2d2mD1 PHE 50 HZ 0.56 -0.01 -0.12 -0.04 7.32 7.70 2d2mD1 PRO 51 HA 0.09 0.03 0.37 -0.51 4.44 4.42 2d2mD1 PRO 51 HB2 0.16 -0.00 -0.18 -0.04 2.28 2.22 2d2mD1 PRO 51 HB3 0.09 0.01 -0.05 -0.04 2.02 2.04 2d2mD1 PRO 51 HG2 0.11 0.06 0.04 -0.04 2.03 2.19 2d2mD1 PRO 51 HG3 0.08 0.09 0.05 -0.04 2.03 2.20 2d2mD1 PRO 51 HD2 0.33 0.08 0.16 -0.04 3.68 4.20 2d2mD1 PRO 51 HD3 0.16 0.22 0.18 -0.04 3.65 4.17 2d2mD1 GLY 52 H 0.06 0.17 0.15 -0.55 8.43 8.26 2d2mD1 GLY 52 HA2 0.03 0.02 0.30 -0.51 4.01 3.84 2d2mD1 GLY 52 HA3 0.07 -0.06 0.39 -0.51 4.01 3.91 2d2mD1 GLY 53 H 0.04 0.67 -0.28 -0.55 8.43 8.32 2d2mD1 GLY 53 HA2 -0.01 0.15 0.40 -0.51 4.01 4.04 2d2mD1 GLY 53 HA3 -0.06 -0.09 0.24 -0.51 4.01 3.60 2d2mD1 GLY 54 H -0.62 0.13 -0.26 -0.55 8.43 7.13 2d2mD1 GLY 54 HA2 -1.85 -0.03 0.21 -0.51 4.01 1.83 2d2mD1 GLY 54 HA3 -0.54 0.02 0.60 -0.51 4.01 3.57 2d2mD1 ASP 55 H -0.21 0.15 0.13 -0.55 8.40 7.92 2d2mD1 ASP 55 HA -0.04 -0.02 0.37 -0.75 4.63 4.19 2d2mD1 ASP 55 HB2 -0.06 0.12 -0.07 -0.04 2.71 2.66 2d2mD1 ASP 55 HB3 -0.02 0.18 -0.04 -0.04 2.70 2.77 2d2mD1 SER 56 H 0.06 0.12 -0.01 -0.55 8.46 8.08 2d2mD1 SER 56 HA 0.36 0.07 0.21 -0.75 4.49 4.38 2d2mD1 SER 56 HB2 0.11 0.02 0.01 -0.04 3.95 4.05 2d2mD1 SER 56 HB3 0.15 0.01 0.07 -0.04 3.93 4.11 2d2mD1 ASN 57 H 0.07 -0.00 -0.67 -0.55 8.53 7.37 2d2mD1 ASN 57 HA 0.06 0.20 0.82 -0.75 4.76 5.09 2d2mD1 ASN 57 HB2 0.03 0.01 0.16 -0.04 2.88 3.04 2d2mD1 ASN 57 HB3 0.04 -0.01 -0.03 -0.04 2.79 2.74 2d2mD1 ASN 57 HD21 0.02 0.02 -0.03 -0.04 7.03 6.99 2d2mD1 ASN 57 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.68 2d2mD1 ASN 58 H 0.14 0.65 -0.20 -0.55 8.53 8.57 2d2mD1 ASN 58 HA 0.05 0.18 0.86 -0.75 4.76 5.10 2d2mD1 ASN 58 HB2 0.05 0.04 0.11 -0.04 2.88 3.05 2d2mD1 ASN 58 HB3 0.16 0.18 0.25 -0.04 2.79 3.34 2d2mD1 ASN 58 HD21 0.03 -0.06 0.05 -0.04 7.03 7.01 2d2mD1 ASN 58 HD22 0.02 0.13 0.05 -0.04 7.74 7.90 2d2mD1 PRO 59 HA 0.02 0.05 0.35 -0.51 4.44 4.35 2d2mD1 PRO 59 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 2d2mD1 PRO 59 HB3 0.02 0.05 0.08 -0.04 2.02 2.12 2d2mD1 PRO 59 HG2 0.02 0.06 0.10 -0.04 2.03 2.16 2d2mD1 PRO 59 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2d2mD1 PRO 59 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 2d2mD1 PRO 59 HD3 0.03 0.40 0.31 -0.04 3.65 4.35 2d2mD1 GLU 60 H 0.05 0.11 -0.32 -0.55 8.60 7.90 2d2mD1 GLU 60 HA 0.04 0.09 0.42 -0.75 4.29 4.09 2d2mD1 GLU 60 HB2 0.07 -0.02 -0.02 -0.04 2.09 2.08 2d2mD1 GLU 60 HB3 0.08 -0.01 -0.23 -0.04 1.99 1.79 2d2mD1 GLU 60 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 2d2mD1 GLU 60 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 2d2mD1 PHE 61 H 0.19 0.11 -0.17 -0.55 8.34 7.92 2d2mD1 PHE 61 HA -0.03 0.05 0.35 -0.75 4.62 4.24 2d2mD1 PHE 61 HB2 -0.02 0.14 0.15 -0.04 3.15 3.38 2d2mD1 PHE 61 HB3 -0.04 0.08 0.10 -0.04 3.06 3.17 2d2mD1 PHE 61 HD2 -0.10 0.07 -0.19 -0.04 7.28 7.02 2d2mD1 PHE 61 HE2 -0.63 -0.04 -0.09 -0.04 7.38 6.58 2d2mD1 PHE 61 HZ -0.73 -0.02 -0.03 -0.04 7.32 6.49 2d2mD1 LEU 62 H 0.02 0.62 -0.33 -0.55 8.37 8.13 2d2mD1 LEU 62 HA -0.29 -0.01 0.43 -0.75 4.35 3.73 2d2mD1 LEU 62 HB2 -0.02 0.11 0.09 -0.04 1.64 1.78 2d2mD1 LEU 62 HB3 -0.05 -0.08 -0.02 -0.04 1.64 1.44 2d2mD1 LEU 62 HG 0.03 0.15 -0.14 -0.04 1.64 1.64 2d2mD1 LEU 62 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2d2mD1 LEU 62 HD23 -0.05 0.03 0.03 -0.04 0.89 0.86 2d2mD1 ALA 63 H -0.03 0.55 0.00 -0.55 8.40 8.37 2d2mD1 ALA 63 HA -0.03 -0.06 0.34 -0.75 4.34 3.84 2d2mD1 ALA 63 HB3 0.00 0.05 0.14 -0.04 1.41 1.55 2d2mD1 GLN 64 H -0.06 0.51 -0.50 -0.55 8.47 7.87 2d2mD1 GLN 64 HA 0.02 -0.02 0.37 -0.75 4.36 3.98 2d2mD1 GLN 64 HB2 0.08 -0.03 0.07 -0.04 2.15 2.23 2d2mD1 GLN 64 HB3 -0.10 0.25 0.24 -0.04 2.02 2.37 2d2mD1 GLN 64 HG2 0.32 -0.05 0.03 -0.04 2.40 2.65 2d2mD1 GLN 64 HG3 0.05 -0.01 -0.23 -0.04 2.39 2.16 2d2mD1 GLN 64 HE21 0.19 0.02 -0.04 -0.04 6.97 7.11 2d2mD1 GLN 64 HE22 0.39 -0.02 -0.08 -0.04 7.69 7.94 2d2mD1 VAL 65 H -0.46 0.83 0.13 -0.55 8.24 8.19 2d2mD1 VAL 65 HA -0.01 -0.03 0.39 -0.75 4.13 3.73 2d2mD1 VAL 65 HB -0.27 0.03 0.19 -0.04 2.12 2.04 2d2mD1 VAL 65 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 2d2mD1 VAL 65 HG23 -1.35 0.15 0.03 -0.04 0.95 -0.26 2d2mD1 SER 66 H -0.09 0.73 -0.12 -0.55 8.46 8.44 2d2mD1 SER 66 HA 0.00 -0.09 0.31 -0.75 4.49 3.96 2d2mD1 SER 66 HB2 -0.03 -0.06 0.01 -0.04 3.95 3.84 2d2mD1 SER 66 HB3 -0.02 0.25 0.15 -0.04 3.93 4.27 2d2mD1 ARG 67 H 0.01 0.70 -0.08 -0.55 8.46 8.53 2d2mD1 ARG 67 HA 0.03 -0.05 0.40 -0.75 4.34 3.96 2d2mD1 ARG 67 HB2 0.04 0.17 0.17 -0.04 1.90 2.23 2d2mD1 ARG 67 HB3 0.04 -0.06 0.08 -0.04 1.80 1.82 2d2mD1 ARG 67 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 2d2mD1 ARG 67 HG3 0.01 0.21 0.10 -0.04 1.67 1.95 2d2mD1 ARG 67 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 2d2mD1 ARG 67 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 2d2mD1 VAL 68 H 0.09 0.50 -0.36 -0.55 8.24 7.92 2d2mD1 VAL 68 HA 0.10 0.04 0.52 -0.75 4.13 4.04 2d2mD1 VAL 68 HB 0.19 0.05 0.18 -0.04 2.12 2.50 2d2mD1 VAL 68 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 2d2mD1 VAL 68 HG23 0.38 0.13 0.02 -0.04 0.95 1.44 2d2mD1 VAL 69 H 0.09 0.64 0.14 -0.55 8.24 8.56 2d2mD1 VAL 69 HA 0.16 0.00 0.39 -0.75 4.13 3.93 2d2mD1 VAL 69 HB 0.07 0.09 0.14 -0.04 2.12 2.38 2d2mD1 VAL 69 HG13 0.14 -0.03 -0.12 -0.04 0.97 0.92 2d2mD1 VAL 69 HG23 0.16 0.03 0.05 -0.04 0.95 1.15 2d2mD1 SER 70 H 0.05 0.62 -0.28 -0.55 8.46 8.30 2d2mD1 SER 70 HA 0.03 -0.02 0.38 -0.75 4.49 4.12 2d2mD1 SER 70 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 2d2mD1 SER 70 HB3 0.02 0.13 0.13 -0.04 3.93 4.17 2d2mD1 GLY 71 H 0.03 0.58 -0.06 -0.55 8.43 8.43 2d2mD1 GLY 71 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 2d2mD1 GLY 71 HA3 0.02 0.11 0.35 -0.51 4.01 3.98 2d2mD1 ALA 72 H -0.01 0.62 -0.22 -0.55 8.40 8.25 2d2mD1 ALA 72 HA -0.14 -0.04 0.34 -0.75 4.34 3.75 2d2mD1 ALA 72 HB3 -0.10 0.03 0.07 -0.04 1.41 1.37 2d2mD1 ASP 73 H -0.00 0.60 -0.17 -0.55 8.40 8.27 2d2mD1 ASP 73 HA -0.37 -0.07 0.42 -0.75 4.63 3.85 2d2mD1 ASP 73 HB2 0.37 -0.01 0.11 -0.04 2.71 3.14 2d2mD1 ASP 73 HB3 0.07 0.13 0.20 -0.04 2.70 3.06 2d2mD1 ILE 74 H -0.04 0.67 -0.06 -0.55 8.25 8.27 2d2mD1 ILE 74 HA -0.03 -0.01 0.34 -0.75 4.18 3.72 2d2mD1 ILE 74 HB -0.04 0.12 0.12 -0.04 1.89 2.05 2d2mD1 ILE 74 HG12 -0.02 -0.06 -0.02 -0.04 1.49 1.35 2d2mD1 ILE 74 HG13 -0.01 0.28 -0.04 -0.04 1.21 1.39 2d2mD1 ILE 74 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2d2mD1 ILE 74 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.72 2d2mD1 ALA 75 H -0.11 0.57 -0.15 -0.55 8.40 8.17 2d2mD1 ALA 75 HA -0.09 0.02 0.35 -0.75 4.34 3.88 2d2mD1 ALA 75 HB3 -0.13 0.01 0.02 -0.04 1.41 1.27 2d2mD1 ILE 76 H -0.27 0.72 -0.02 -0.55 8.25 8.13 2d2mD1 ILE 76 HA -0.24 -0.04 0.37 -0.75 4.18 3.51 2d2mD1 ILE 76 HB -0.65 0.10 0.17 -0.04 1.89 1.47 2d2mD1 ILE 76 HG12 -0.43 -0.12 -0.01 -0.04 1.49 0.90 2d2mD1 ILE 76 HG13 -0.47 0.23 0.10 -0.04 1.21 1.02 2d2mD1 ILE 76 HG23 -0.41 -0.03 -0.23 -0.04 0.93 0.22 2d2mD1 ILE 76 HD13 -1.31 -0.03 -0.12 -0.04 0.88 -0.62 2d2mD1 ASN 77 H -0.15 0.65 -0.08 -0.55 8.53 8.40 2d2mD1 ASN 77 HA -0.04 -0.04 0.36 -0.75 4.76 4.28 2d2mD1 ASN 77 HB2 -0.02 0.29 0.13 -0.04 2.88 3.24 2d2mD1 ASN 77 HB3 -0.00 -0.05 0.11 -0.04 2.79 2.81 2d2mD1 ASN 77 HD21 0.26 -0.03 0.02 -0.04 7.03 7.24 2d2mD1 ASN 77 HD22 0.11 0.16 0.04 -0.04 7.74 8.01 2d2mD1 SER 78 H -0.08 0.43 -1.12 -0.55 8.46 7.15 2d2mD1 SER 78 HA -0.03 0.07 0.91 -0.75 4.49 4.68 2d2mD1 SER 78 HB2 -0.03 0.07 -0.09 -0.04 3.95 3.85 2d2mD1 SER 78 HB3 -0.04 0.14 0.06 -0.04 3.93 4.05 2d2mD1 LEU 79 H -0.06 0.59 0.11 -0.55 8.37 8.47 2d2mD1 LEU 79 HA 0.05 0.09 0.38 -0.75 4.35 4.12 2d2mD1 LEU 79 HB2 -0.08 -0.02 0.09 -0.04 1.64 1.58 2d2mD1 LEU 79 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.52 2d2mD1 LEU 79 HG -0.09 0.25 0.22 -0.04 1.64 1.98 2d2mD1 LEU 79 HD13 -0.18 -0.04 0.02 -0.04 0.93 0.69 2d2mD1 LEU 79 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.89 2d2mD1 THR 80 H -0.04 0.12 -0.36 -0.55 8.28 7.46 2d2mD1 THR 80 HA -0.04 0.04 0.37 -0.75 4.39 4.00 2d2mD1 THR 80 HB -0.03 -0.02 -0.04 -0.04 4.32 4.20 2d2mD1 THR 80 HG23 -0.04 0.00 -0.04 -0.04 1.22 1.10 2d2mD1 ASN 81 H -0.02 0.24 -0.34 -0.55 8.53 7.87 2d2mD1 ASN 81 HA -0.02 0.10 0.83 -0.75 4.76 4.92 2d2mD1 ASN 81 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 2d2mD1 ASN 81 HB3 -0.01 0.08 0.17 -0.04 2.79 2.99 2d2mD1 ASN 81 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.98 2d2mD1 ASN 81 HD22 -0.01 0.06 0.01 -0.04 7.74 7.75 2d2mD1 ARG 82 H -0.02 0.21 0.07 -0.55 8.46 8.16 2d2mD1 ARG 82 HA 0.03 0.17 0.35 -0.75 4.34 4.14 2d2mD1 ARG 82 HB2 -0.05 0.10 0.14 -0.04 1.90 2.05 2d2mD1 ARG 82 HB3 -0.02 -0.13 0.18 -0.04 1.80 1.79 2d2mD1 ARG 82 HG2 -0.06 0.02 0.01 -0.04 1.67 1.60 2d2mD1 ARG 82 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.46 2d2mD1 ARG 82 HD2 -0.24 0.01 0.01 -0.04 3.22 2.96 2d2mD1 ARG 82 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2d2mD1 ALA 83 H -0.00 0.12 0.02 -0.55 8.40 7.99 2d2mD1 ALA 83 HA 0.01 0.06 0.36 -0.75 4.34 4.02 2d2mD1 ALA 83 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2d2mD1 THR 84 H 0.00 0.11 -0.26 -0.55 8.28 7.59 2d2mD1 THR 84 HA -0.00 0.06 0.51 -0.75 4.39 4.21 2d2mD1 THR 84 HB -0.01 0.00 0.09 -0.04 4.32 4.36 2d2mD1 THR 84 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 2d2mD1 CYS 85 H 0.03 0.46 -0.13 -0.55 8.50 8.30 2d2mD1 CYS 85 HA -0.01 0.02 0.45 -0.75 4.58 4.28 2d2mD1 CYS 85 HB2 0.05 0.39 0.13 -0.04 2.97 3.51 2d2mD1 CYS 85 HB3 0.15 0.00 0.16 -0.04 2.97 3.24 2d2mD1 ASP 86 H 0.06 0.54 -0.06 -0.55 8.40 8.40 2d2mD1 ASP 86 HA 0.00 0.01 0.35 -0.75 4.63 4.24 2d2mD1 ASP 86 HB2 0.03 0.15 0.12 -0.04 2.71 2.98 2d2mD1 ASP 86 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 2d2mD1 SER 87 H 0.01 0.29 -0.28 -0.55 8.46 7.94 2d2mD1 SER 87 HA 0.02 0.00 0.39 -0.75 4.49 4.14 2d2mD1 SER 87 HB2 0.01 0.01 0.14 -0.04 3.95 4.06 2d2mD1 SER 87 HB3 -0.00 0.16 0.19 -0.04 3.93 4.23 2d2mD1 LEU 88 H -0.01 0.56 -0.02 -0.55 8.37 8.35 2d2mD1 LEU 88 HA -0.02 -0.04 0.33 -0.75 4.35 3.87 2d2mD1 LEU 88 HB2 -0.04 0.16 0.19 -0.04 1.64 1.90 2d2mD1 LEU 88 HB3 -0.04 -0.06 -0.07 -0.04 1.64 1.43 2d2mD1 LEU 88 HG -0.04 0.06 0.07 -0.04 1.64 1.69 2d2mD1 LEU 88 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 2d2mD1 LEU 88 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 2d2mD1 LEU 89 H -0.05 0.66 -0.25 -0.55 8.37 8.19 2d2mD1 LEU 89 HA -0.05 -0.02 0.43 -0.75 4.35 3.95 2d2mD1 LEU 89 HB2 -0.11 0.13 0.15 -0.04 1.64 1.77 2d2mD1 LEU 89 HB3 -0.14 -0.15 -0.08 -0.04 1.64 1.24 2d2mD1 LEU 89 HG -0.17 0.16 0.00 -0.04 1.64 1.59 2d2mD1 LEU 89 HD13 -0.56 -0.04 -0.11 -0.04 0.93 0.19 2d2mD1 LEU 89 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.66 2d2mD1 SER 90 H -0.00 0.73 0.06 -0.55 8.46 8.70 2d2mD1 SER 90 HA -0.00 0.08 0.45 -0.75 4.49 4.26 2d2mD1 SER 90 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2d2mD1 SER 90 HB3 0.03 0.09 0.20 -0.04 3.93 4.21 2d2mD1 HIS 91 H 0.12 0.59 -0.19 -0.55 8.41 8.38 2d2mD1 HIS 91 HA 0.00 -0.03 0.39 -0.75 4.63 4.24 2d2mD1 HIS 91 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.28 2d2mD1 HIS 91 HB3 -0.00 0.22 0.12 -0.04 3.20 3.49 2d2mD1 HIS 91 HD2 0.01 0.02 -0.19 -0.04 6.97 6.77 2d2mD1 HIS 91 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2d2mD1 LEU 92 H 0.11 0.42 -0.19 -0.55 8.37 8.15 2d2mD1 LEU 92 HA 0.13 -0.04 0.42 -0.75 4.35 4.11 2d2mD1 LEU 92 HB2 0.01 0.23 0.21 -0.04 1.64 2.04 2d2mD1 LEU 92 HB3 0.04 -0.09 0.01 -0.04 1.64 1.57 2d2mD1 LEU 92 HG 0.08 0.19 0.10 -0.04 1.64 1.97 2d2mD1 LEU 92 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.76 2d2mD1 LEU 92 HD23 0.12 -0.03 0.01 -0.04 0.89 0.95 2d2mD1 ASN 93 H 0.01 0.68 -0.05 -0.55 8.53 8.63 2d2mD1 ASN 93 HA 0.01 0.27 0.56 -0.75 4.76 4.84 2d2mD1 ASN 93 HB2 -0.02 0.27 0.31 -0.04 2.88 3.39 2d2mD1 ASN 93 HB3 -0.00 0.11 0.35 -0.04 2.79 3.21 2d2mD1 ASN 93 HD21 -0.00 0.11 0.04 -0.04 7.03 7.14 2d2mD1 ASN 93 HD22 -0.01 -0.10 0.08 -0.04 7.74 7.68 2d2mD1 ALA 94 H -0.02 0.69 0.02 -0.55 8.40 8.55 2d2mD1 ALA 94 HA -0.02 -0.04 0.38 -0.75 4.34 3.90 2d2mD1 ALA 94 HB3 -0.09 0.02 0.11 -0.04 1.41 1.41 2d2mD1 GLN 95 H -0.08 0.50 -0.22 -0.55 8.47 8.13 2d2mD1 GLN 95 HA -0.10 -0.04 0.39 -0.75 4.36 3.86 2d2mD1 GLN 95 HB2 0.00 0.18 0.17 -0.04 2.15 2.46 2d2mD1 GLN 95 HB3 -0.15 -0.09 0.02 -0.04 2.02 1.77 2d2mD1 GLN 95 HG2 -0.15 -0.09 0.04 -0.04 2.40 2.16 2d2mD1 GLN 95 HG3 -0.29 0.30 0.11 -0.04 2.39 2.46 2d2mD1 GLN 95 HE21 0.11 -0.05 -0.02 -0.04 6.97 6.97 2d2mD1 GLN 95 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2d2mD1 HIS 96 H 0.18 0.63 -0.11 -0.55 8.41 8.56 2d2mD1 HIS 96 HA -0.02 0.05 0.60 -0.75 4.63 4.51 2d2mD1 HIS 96 HB2 -0.01 0.22 0.12 -0.04 3.26 3.54 2d2mD1 HIS 96 HB3 -0.00 -0.12 0.01 -0.04 3.20 3.04 2d2mD1 HIS 96 HD2 0.01 -0.06 -0.06 -0.04 6.97 6.82 2d2mD1 HIS 96 HE1 0.01 -0.06 -0.04 -0.04 7.75 7.62 2d2mD1 ARG 97 H 0.05 0.64 0.02 -0.55 8.46 8.61 2d2mD1 ARG 97 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 2d2mD1 ARG 97 HB2 -0.00 0.15 0.16 -0.04 1.90 2.17 2d2mD1 ARG 97 HB3 0.00 -0.09 -0.00 -0.04 1.80 1.67 2d2mD1 ARG 97 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.58 2d2mD1 ARG 97 HG3 0.02 0.18 -0.12 -0.04 1.67 1.70 2d2mD1 ARG 97 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.09 2d2mD1 ARG 97 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 2d2mD1 ALA 98 H -0.02 0.42 -0.45 -0.55 8.40 7.80 2d2mD1 ALA 98 HA -0.02 0.02 0.44 -0.75 4.34 4.03 2d2mD1 ALA 98 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2d2mD1 ILE 99 H -0.01 0.54 -0.86 -0.55 8.25 7.38 2d2mD1 ILE 99 HA -0.04 0.09 0.86 -0.75 4.18 4.34 2d2mD1 ILE 99 HB -0.04 0.04 0.15 -0.04 1.89 2.01 2d2mD1 ILE 99 HG12 -0.09 0.00 -0.11 -0.04 1.49 1.25 2d2mD1 ILE 99 HG13 -0.10 0.13 -0.42 -0.04 1.21 0.78 2d2mD1 ILE 99 HG23 -0.08 -0.03 -0.18 -0.04 0.93 0.60 2d2mD1 ILE 99 HD13 -0.25 -0.05 -0.07 -0.04 0.88 0.46 2d2mD1 SER 100 H -0.02 0.15 0.02 -0.55 8.46 8.06 2d2mD1 SER 100 HA 0.00 0.01 0.45 -0.75 4.49 4.20 2d2mD1 SER 100 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2d2mD1 SER 100 HB3 -0.00 0.02 0.13 -0.04 3.93 4.03 2d2mD1 GLY 101 H 0.02 -0.01 0.37 -0.55 8.43 8.26 2d2mD1 GLY 101 HA2 0.03 -0.05 0.28 -0.51 4.01 3.75 2d2mD1 GLY 101 HA3 0.01 0.20 0.80 -0.51 4.01 4.50 2d2mD1 VAL 102 H 0.04 0.14 0.24 -0.55 8.24 8.11 2d2mD1 VAL 102 HA 0.11 0.14 0.99 -0.75 4.13 4.62 2d2mD1 VAL 102 HB 0.09 0.13 0.18 -0.04 2.12 2.48 2d2mD1 VAL 102 HG13 0.12 -0.03 -0.17 -0.04 0.97 0.84 2d2mD1 VAL 102 HG23 0.11 0.04 -0.10 -0.04 0.95 0.96 2d2mD1 THR 103 H 0.10 0.21 0.11 -0.55 8.28 8.16 2d2mD1 THR 103 HA 0.05 0.17 0.88 -0.75 4.39 4.74 2d2mD1 THR 103 HB 0.06 -0.00 0.08 -0.04 4.32 4.42 2d2mD1 THR 103 HG23 0.06 0.05 -0.09 -0.04 1.22 1.20 2d2mD1 GLY 104 H 0.04 0.24 0.21 -0.55 8.43 8.38 2d2mD1 GLY 104 HA2 0.02 0.07 0.46 -0.51 4.01 4.05 2d2mD1 GLY 104 HA3 0.03 0.23 0.40 -0.51 4.01 4.16 2d2mD1 ALA 105 H 0.06 0.09 -0.29 -0.55 8.40 7.72 2d2mD1 ALA 105 HA 0.05 0.09 0.36 -0.75 4.34 4.08 2d2mD1 ALA 105 HB3 0.08 0.02 0.04 -0.04 1.41 1.52 2d2mD1 ALA 106 H 0.13 0.58 -0.37 -0.55 8.40 8.19 2d2mD1 ALA 106 HA 0.38 0.14 0.75 -0.75 4.34 4.86 2d2mD1 ALA 106 HB3 0.24 0.02 0.11 -0.04 1.41 1.74 2d2mD1 VAL 107 H 0.10 0.45 0.06 -0.55 8.24 8.30 2d2mD1 VAL 107 HA 0.02 0.03 0.35 -0.75 4.13 3.77 2d2mD1 VAL 107 HB -0.00 0.16 0.19 -0.04 2.12 2.42 2d2mD1 VAL 107 HG13 -0.11 -0.04 -0.03 -0.04 0.97 0.75 2d2mD1 VAL 107 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.84 2d2mD1 THR 108 H 0.05 0.45 -0.24 -0.55 8.28 7.99 2d2mD1 THR 108 HA 0.01 0.03 0.36 -0.75 4.39 4.04 2d2mD1 THR 108 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 2d2mD1 THR 108 HG23 0.01 0.08 0.00 -0.04 1.22 1.27 2d2mD1 HIS 109 H 0.19 0.22 -0.46 -0.55 8.41 7.82 2d2mD1 HIS 109 HA 0.09 0.02 0.40 -0.75 4.63 4.39 2d2mD1 HIS 109 HB2 0.23 0.14 0.33 -0.04 3.26 3.92 2d2mD1 HIS 109 HB3 0.24 -0.07 0.02 -0.04 3.20 3.35 2d2mD1 HIS 109 HD2 0.06 0.13 0.07 -0.04 6.97 7.18 2d2mD1 HIS 109 HE1 0.01 0.03 -0.14 -0.04 7.75 7.60 2d2mD1 LEU 110 H 0.26 0.61 -0.07 -0.55 8.37 8.62 2d2mD1 LEU 110 HA 0.02 0.01 0.41 -0.75 4.35 4.04 2d2mD1 LEU 110 HB2 -0.41 0.02 0.08 -0.04 1.64 1.28 2d2mD1 LEU 110 HB3 -0.15 0.15 0.09 -0.04 1.64 1.69 2d2mD1 LEU 110 HG -0.42 0.02 -0.05 -0.04 1.64 1.14 2d2mD1 LEU 110 HD13 -0.28 -0.02 -0.12 -0.04 0.93 0.46 2d2mD1 LEU 110 HD23 -1.47 -0.01 -0.03 -0.04 0.89 -0.66 2d2mD1 SER 111 H 0.02 0.54 -0.16 -0.55 8.46 8.30 2d2mD1 SER 111 HA -0.02 -0.01 0.44 -0.75 4.49 4.15 2d2mD1 SER 111 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2d2mD1 SER 111 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 2d2mD1 GLN 112 H 0.05 0.84 -0.10 -0.55 8.47 8.72 2d2mD1 GLN 112 HA 0.05 -0.05 0.44 -0.75 4.36 4.04 2d2mD1 GLN 112 HB2 0.04 0.15 0.10 -0.04 2.15 2.40 2d2mD1 GLN 112 HB3 0.02 -0.08 0.05 -0.04 2.02 1.98 2d2mD1 GLN 112 HG2 0.03 -0.10 -0.02 -0.04 2.40 2.26 2d2mD1 GLN 112 HG3 0.00 0.31 0.05 -0.04 2.39 2.71 2d2mD1 GLN 112 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.86 2d2mD1 GLN 112 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 2d2mD1 ALA 113 H 0.06 0.35 -0.50 -0.55 8.40 7.76 2d2mD1 ALA 113 HA 0.03 0.03 0.40 -0.75 4.34 4.04 2d2mD1 ALA 113 HB3 0.03 0.09 0.06 -0.04 1.41 1.55 2d2mD1 ILE 114 H 0.01 0.43 -0.21 -0.55 8.25 7.93 2d2mD1 ILE 114 HA 0.05 0.02 0.35 -0.75 4.18 3.85 2d2mD1 ILE 114 HB 0.10 0.11 0.15 -0.04 1.89 2.21 2d2mD1 ILE 114 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 2d2mD1 ILE 114 HG13 -0.03 0.31 0.14 -0.04 1.21 1.59 2d2mD1 ILE 114 HG23 0.28 -0.02 -0.12 -0.04 0.93 1.03 2d2mD1 ILE 114 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.77 2d2mD1 SER 115 H 0.05 0.41 -0.16 -0.55 8.46 8.21 2d2mD1 SER 115 HA -0.39 -0.03 0.30 -0.75 4.49 3.61 2d2mD1 SER 115 HB2 0.03 0.16 0.10 -0.04 3.95 4.20 2d2mD1 SER 115 HB3 0.02 -0.08 -0.07 -0.04 3.93 3.77 2d2mD1 SER 116 H -0.04 0.61 -0.18 -0.55 8.46 8.30 2d2mD1 SER 116 HA -0.09 -0.03 0.34 -0.75 4.49 3.95 2d2mD1 SER 116 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 2d2mD1 SER 116 HB3 -0.02 0.13 0.16 -0.04 3.93 4.15 2d2mD1 VAL 117 H -0.07 0.66 -0.13 -0.55 8.24 8.14 2d2mD1 VAL 117 HA -0.08 0.00 0.42 -0.75 4.13 3.72 2d2mD1 VAL 117 HB -0.04 0.07 0.09 -0.04 2.12 2.20 2d2mD1 VAL 117 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.78 2d2mD1 VAL 117 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.89 2d2mD1 VAL 118 H -0.22 0.68 -0.15 -0.55 8.24 8.00 2d2mD1 VAL 118 HA -0.26 -0.04 0.37 -0.75 4.13 3.45 2d2mD1 VAL 118 HB -0.90 0.17 0.18 -0.04 2.12 1.53 2d2mD1 VAL 118 HG13 -0.69 -0.03 -0.16 -0.04 0.97 0.05 2d2mD1 VAL 118 HG23 -0.28 0.03 -0.01 -0.04 0.95 0.65 2d2mD1 ALA 119 H -0.31 0.57 -0.17 -0.55 8.40 7.95 2d2mD1 ALA 119 HA -0.19 0.13 0.32 -0.75 4.34 3.84 2d2mD1 ALA 119 HB3 -0.15 0.00 0.04 -0.04 1.41 1.26 2d2mD1 GLN 120 H -0.12 0.45 -0.17 -0.55 8.47 8.07 2d2mD1 GLN 120 HA -0.07 -0.02 0.35 -0.75 4.36 3.87 2d2mD1 GLN 120 HB2 -0.08 0.10 0.20 -0.04 2.15 2.32 2d2mD1 GLN 120 HB3 -0.06 -0.06 -0.02 -0.04 2.02 1.84 2d2mD1 GLN 120 HG2 -0.05 -0.05 0.02 -0.04 2.40 2.28 2d2mD1 GLN 120 HG3 -0.06 0.12 0.03 -0.04 2.39 2.44 2d2mD1 GLN 120 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.82 2d2mD1 GLN 120 HE22 -0.04 0.02 -0.18 -0.04 7.69 7.45 2d2mD1 VAL 121 H -0.13 0.55 -0.13 -0.55 8.24 7.98 2d2mD1 VAL 121 HA -0.10 0.00 0.47 -0.75 4.13 3.75 2d2mD1 VAL 121 HB -0.20 0.06 0.14 -0.04 2.12 2.08 2d2mD1 VAL 121 HG13 -0.19 -0.03 -0.03 -0.04 0.97 0.68 2d2mD1 VAL 121 HG23 -0.13 0.01 0.03 -0.04 0.95 0.81 2d2mD1 LEU 122 H -0.15 0.92 -0.02 -0.55 8.37 8.57 2d2mD1 LEU 122 HA -0.07 0.13 0.87 -0.75 4.35 4.53 2d2mD1 LEU 122 HB2 -0.10 0.00 0.01 -0.04 1.64 1.51 2d2mD1 LEU 122 HB3 -0.11 0.10 0.17 -0.04 1.64 1.75 2d2mD1 LEU 122 HG 0.00 -0.32 -0.05 -0.04 1.64 1.23 2d2mD1 LEU 122 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.89 2d2mD1 LEU 122 HD23 0.09 0.01 0.02 -0.04 0.89 0.97 2d2mD1 PRO 123 HA -0.05 0.22 0.43 -0.51 4.44 4.52 2d2mD1 PRO 123 HB2 -0.03 -0.08 0.04 -0.04 2.28 2.17 2d2mD1 PRO 123 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 2d2mD1 PRO 123 HG2 -0.04 -0.04 0.07 -0.04 2.03 1.98 2d2mD1 PRO 123 HG3 -0.05 0.18 0.05 -0.04 2.03 2.17 2d2mD1 PRO 123 HD2 -0.04 -0.03 0.19 -0.04 3.68 3.75 2d2mD1 PRO 123 HD3 -0.06 0.50 -0.34 -0.04 3.65 3.70 2d2mD1 SER 124 H -0.01 0.06 -0.38 -0.55 8.46 7.59 2d2mD1 SER 124 HA 0.01 0.06 0.36 -0.75 4.49 4.16 2d2mD1 SER 124 HB2 0.05 -0.01 -0.08 -0.04 3.95 3.86 2d2mD1 SER 124 HB3 0.04 -0.03 0.02 -0.04 3.93 3.92 2d2mD1 ALA 125 H -0.00 0.53 -0.29 -0.55 8.40 8.09 2d2mD1 ALA 125 HA 0.19 -0.14 0.28 -0.75 4.34 3.92 2d2mD1 ALA 125 HB3 -0.19 0.04 -0.04 -0.04 1.41 1.17 2d2mD1 HIS 126 H 0.48 0.10 0.07 -0.55 8.41 8.51 2d2mD1 HIS 126 HA 0.10 0.23 0.64 -0.75 4.63 4.84 2d2mD1 HIS 126 HB2 0.13 0.15 0.16 -0.04 3.26 3.65 2d2mD1 HIS 126 HB3 0.20 -0.08 0.25 -0.04 3.20 3.52 2d2mD1 HIS 126 HD2 0.04 0.10 0.05 -0.04 6.97 7.12 2d2mD1 HIS 126 HE1 -0.03 0.07 0.03 -0.04 7.75 7.77 2d2mD1 ILE 127 H 0.02 0.74 0.07 -0.55 8.25 8.53 2d2mD1 ILE 127 HA 0.15 -0.02 0.17 -0.75 4.18 3.72 2d2mD1 ILE 127 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 2d2mD1 ILE 127 HG12 -0.08 0.03 0.07 -0.04 1.49 1.48 2d2mD1 ILE 127 HG13 -0.06 -0.04 -0.25 -0.04 1.21 0.82 2d2mD1 ILE 127 HG23 -0.06 0.11 0.01 -0.04 0.93 0.94 2d2mD1 ILE 127 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.80 2d2mD1 ASP 128 H -0.00 0.03 -0.68 -0.55 8.40 7.20 2d2mD1 ASP 128 HA -0.19 0.19 0.66 -0.75 4.63 4.53 2d2mD1 ASP 128 HB2 -0.20 0.00 0.07 -0.04 2.71 2.55 2d2mD1 ASP 128 HB3 0.06 -0.00 -0.01 -0.04 2.70 2.71 2d2mD1 ALA 129 H 0.87 0.20 0.12 -0.55 8.40 9.04 2d2mD1 ALA 129 HA 0.03 0.05 0.48 -0.75 4.34 4.14 2d2mD1 ALA 129 HB3 -0.31 0.02 0.14 -0.04 1.41 1.22 2d2mD1 TRP 130 H 0.39 0.54 -0.10 -0.55 7.97 8.25 2d2mD1 TRP 130 HA 0.04 0.03 0.34 -0.75 4.62 4.28 2d2mD1 TRP 130 HB2 0.04 0.03 -0.07 -0.04 3.23 3.19 2d2mD1 TRP 130 HB3 0.04 0.03 -0.11 -0.04 3.23 3.15 2d2mD1 TRP 130 HD1 0.11 -0.00 -0.28 -0.04 7.22 7.00 2d2mD1 TRP 130 HE1 0.11 -0.02 -0.05 -0.04 10.20 10.19 2d2mD1 TRP 130 HE3 0.05 -0.04 -0.06 -0.04 7.59 7.50 2d2mD1 TRP 130 HZ2 0.28 0.01 -0.24 -0.04 7.44 7.45 2d2mD1 TRP 130 HZ3 0.05 0.02 -0.10 -0.04 7.13 7.05 2d2mD1 TRP 130 HH2 0.92 0.01 -0.07 -0.04 7.19 8.01 2d2mD1 GLU 131 H 0.17 0.34 -0.33 -0.55 8.60 8.23 2d2mD1 GLU 131 HA 0.15 0.02 0.32 -0.75 4.29 4.03 2d2mD1 GLU 131 HB2 -0.01 0.12 0.09 -0.04 2.09 2.25 2d2mD1 GLU 131 HB3 0.07 -0.01 0.00 -0.04 1.99 2.01 2d2mD1 GLU 131 HG2 0.08 0.12 0.11 -0.04 2.34 2.61 2d2mD1 GLU 131 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 2d2mD1 TYR 132 H 0.06 0.36 -0.35 -0.55 8.29 7.82 2d2mD1 TYR 132 HA 0.04 0.04 0.38 -0.75 4.56 4.26 2d2mD1 TYR 132 HB2 0.01 0.12 0.29 -0.04 3.06 3.44 2d2mD1 TYR 132 HB3 -0.01 -0.18 0.11 -0.04 2.98 2.86 2d2mD1 TYR 132 HD2 0.02 -0.06 0.00 -0.04 7.15 7.07 2d2mD1 TYR 132 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 2d2mD1 CYS 133 H 0.11 0.54 -0.16 -0.55 8.50 8.44 2d2mD1 CYS 133 HA 0.09 0.13 0.68 -0.75 4.58 4.73 2d2mD1 CYS 133 HB2 -0.11 0.07 0.13 -0.04 2.97 3.03 2d2mD1 CYS 133 HB3 -0.05 -0.01 -0.02 -0.04 2.97 2.85 2d2mD1 MET 134 H 0.11 0.99 0.18 -0.55 8.47 9.20 2d2mD1 MET 134 HA 0.03 -0.01 0.39 -0.75 4.52 4.17 2d2mD1 MET 134 HB2 0.15 0.04 -0.03 -0.04 2.15 2.27 2d2mD1 MET 134 HB3 0.09 -0.01 -0.03 -0.04 2.03 2.04 2d2mD1 MET 134 HG2 0.33 0.10 0.05 -0.04 2.63 3.08 2d2mD1 MET 134 HG3 0.36 -0.05 -0.03 -0.04 2.56 2.80 2d2mD1 MET 134 HE3 0.08 -0.02 0.04 -0.04 2.10 2.17 2d2mD1 ALA 135 H 0.11 0.29 -0.86 -0.55 8.40 7.39 2d2mD1 ALA 135 HA 0.05 0.02 0.41 -0.75 4.34 4.07 2d2mD1 ALA 135 HB3 0.10 0.08 0.04 -0.04 1.41 1.60 2d2mD1 TYR 136 H 0.17 0.29 -0.09 -0.55 8.29 8.11 2d2mD1 TYR 136 HA -0.02 0.02 0.41 -0.75 4.56 4.23 2d2mD1 TYR 136 HB2 -0.03 0.06 0.16 -0.04 3.06 3.21 2d2mD1 TYR 136 HB3 -0.03 0.17 0.27 -0.04 2.98 3.35 2d2mD1 TYR 136 HD2 -0.04 -0.02 0.02 -0.04 7.15 7.07 2d2mD1 TYR 136 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 2d2mD1 ILE 137 H -0.03 0.54 -0.09 -0.55 8.25 8.12 2d2mD1 ILE 137 HA -0.40 0.04 0.36 -0.75 4.18 3.42 2d2mD1 ILE 137 HB -0.09 0.05 0.04 -0.04 1.89 1.86 2d2mD1 ILE 137 HG12 -0.21 0.01 -0.08 -0.04 1.49 1.17 2d2mD1 ILE 137 HG13 -0.07 0.11 -0.03 -0.04 1.21 1.18 2d2mD1 ILE 137 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.63 2d2mD1 ILE 137 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.56 2d2mD1 ALA 138 H -0.04 0.44 -0.48 -0.55 8.40 7.78 2d2mD1 ALA 138 HA -0.07 -0.01 0.35 -0.75 4.34 3.85 2d2mD1 ALA 138 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2d2mD1 ALA 139 H -0.06 0.37 -0.49 -0.55 8.40 7.67 2d2mD1 ALA 139 HA -0.02 0.04 0.49 -0.75 4.34 4.09 2d2mD1 ALA 139 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 2d2mD1 GLY 140 H -0.18 0.41 -0.06 -0.55 8.43 8.06 2d2mD1 GLY 140 HA2 -0.08 0.03 0.36 -0.51 4.01 3.81 2d2mD1 GLY 140 HA3 -0.17 0.01 0.27 -0.51 4.01 3.60 2d2mD1 ILE 141 H -0.12 0.38 -0.22 -0.55 8.25 7.74 2d2mD1 ILE 141 HA -0.09 0.13 0.45 -0.75 4.18 3.92 2d2mD1 ILE 141 HB -0.16 -0.03 0.06 -0.04 1.89 1.72 2d2mD1 ILE 141 HG12 -0.11 -0.02 -0.01 -0.04 1.49 1.32 2d2mD1 ILE 141 HG13 -0.14 0.14 0.08 -0.04 1.21 1.26 2d2mD1 ILE 141 HG23 -0.39 -0.01 -0.21 -0.04 0.93 0.28 2d2mD1 ILE 141 HD13 -0.13 -0.03 -0.08 -0.04 0.88 0.60 2d2mD1 GLY 142 H -0.08 0.36 -0.18 -0.55 8.43 7.99 2d2mD1 GLY 142 HA2 -0.04 0.13 0.48 -0.51 4.01 4.07 2d2mD1 GLY 142 HA3 -0.03 -0.07 0.35 -0.51 4.01 3.75 2d2mD1 ALA 143 H -0.03 0.23 -0.95 -0.55 8.40 7.09 2d2mD1 ALA 143 HA -0.01 -0.05 0.44 -0.75 4.34 3.96 2d2mD1 ALA 143 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2d2mD1 GLY 144 H 0.00 0.11 0.25 -0.55 8.43 8.24 2d2mD1 GLY 144 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 2d2mD1 GLY 144 HA3 0.01 0.08 0.47 -0.51 4.01 4.06 2d2mD1 LEU 145 H 0.01 0.42 -0.60 -0.55 8.37 7.66 2d2mD1 LEU 145 HA 0.02 0.21 0.44 -0.75 4.35 4.27 2d2mD1 LEU 145 HB2 0.02 -0.09 0.03 -0.04 1.64 1.56 2d2mD1 LEU 145 HB3 0.04 0.30 0.12 -0.04 1.64 2.05 2d2mD1 LEU 145 HG 0.01 0.09 -0.26 -0.04 1.64 1.44 2d2mD1 LEU 145 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 2d2mD1 LEU 145 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78