============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 18.878 25.451 61.158 -99.200 -91.000 TRP 9 1.040 23.252 33.252 49.986 -99.200 -91.000 TRP6 9 1.020 23.027 31.640 48.260 -99.200 -91.000 TRP 15 1.040 27.852 25.257 46.456 -99.200 -91.000 TRP6 15 1.020 26.280 26.957 46.940 -99.200 -91.000 TYR 18 0.840 37.486 17.106 50.286 -99.200 -91.000 TRP 33 1.040 33.113 40.299 56.967 -99.200 -91.000 TRP6 33 1.020 31.996 38.768 55.582 -99.200 -91.000 TYR 46 0.840 29.626 20.741 61.162 -99.200 -91.000 PHE 50 1.000 21.815 25.656 54.552 -99.200 -91.000 PHE 60 1.000 37.369 19.103 61.884 -99.200 -91.000 TYR 62 0.840 34.683 23.087 57.587 -99.200 -91.000 TYR 63 0.840 31.639 16.845 52.899 -99.200 -91.000 TYR 73 0.840 14.165 27.027 40.146 -99.200 -91.000 PHE 79 1.000 15.338 39.518 44.858 -99.200 -91.000 TYR 84 0.840 11.858 42.397 39.768 -99.200 -91.000 PHE 88 1.000 13.733 34.410 34.575 -99.200 -91.000 PHE 95 1.000 18.658 42.414 35.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d45A1 THR 5 HA -0.00 -0.06 0.21 -0.75 4.39 3.78 2d45A1 THR 5 HB 0.02 -0.04 0.01 -0.04 4.32 4.27 2d45A1 THR 5 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.04 2d45A1 TYR 6 H 0.19 0.15 0.11 -0.55 8.29 8.19 2d45A1 TYR 6 HA 0.07 0.10 0.81 -0.75 4.56 4.79 2d45A1 TYR 6 HB2 0.15 0.02 0.16 -0.04 3.06 3.35 2d45A1 TYR 6 HB3 0.28 0.00 -0.04 -0.04 2.98 3.19 2d45A1 TYR 6 HD2 0.04 0.01 0.08 -0.04 7.15 7.24 2d45A1 TYR 6 HE2 0.01 -0.01 0.00 -0.04 6.85 6.80 2d45A1 GLU 7 H 0.19 0.15 0.15 -0.55 8.60 8.54 2d45A1 GLU 7 HA 0.19 0.21 0.81 -0.75 4.29 4.75 2d45A1 GLU 7 HB2 0.09 -0.04 -0.05 -0.04 2.09 2.05 2d45A1 GLU 7 HB3 0.13 -0.03 0.02 -0.04 1.99 2.07 2d45A1 GLU 7 HG2 0.14 0.08 -0.25 -0.04 2.34 2.26 2d45A1 GLU 7 HG3 0.11 0.07 -0.25 -0.04 2.34 2.24 2d45A1 ILE 8 H 0.03 0.21 0.07 -0.55 8.25 8.01 2d45A1 ILE 8 HA -0.46 0.12 0.88 -0.75 4.18 3.97 2d45A1 ILE 8 HB -0.85 0.06 -0.08 -0.04 1.89 0.98 2d45A1 ILE 8 HG12 -1.33 -0.02 -0.30 -0.04 1.49 -0.21 2d45A1 ILE 8 HG13 -0.76 -0.03 -0.10 -0.04 1.21 0.27 2d45A1 ILE 8 HG23 -0.20 0.00 0.06 -0.04 0.93 0.75 2d45A1 ILE 8 HD13 -1.21 0.02 -0.14 -0.04 0.88 -0.49 2d45A1 SER 9 H -0.17 0.19 0.12 -0.55 8.46 8.05 2d45A1 SER 9 HA 0.12 0.14 0.50 -0.75 4.49 4.49 2d45A1 SER 9 HB2 -0.02 0.14 0.10 -0.04 3.95 4.12 2d45A1 SER 9 HB3 -0.08 0.02 0.17 -0.04 3.93 4.00 2d45A1 SER 10 H 0.19 0.21 0.18 -0.55 8.46 8.49 2d45A1 SER 10 HA 0.48 0.13 0.32 -0.75 4.49 4.67 2d45A1 SER 10 HB2 0.10 0.08 0.02 -0.04 3.95 4.11 2d45A1 SER 10 HB3 0.10 0.07 0.13 -0.04 3.93 4.18 2d45A1 ALA 11 H 0.10 0.00 -0.35 -0.55 8.40 7.61 2d45A1 ALA 11 HA 0.32 0.15 0.46 -0.75 4.34 4.52 2d45A1 ALA 11 HB3 -0.11 0.00 0.02 -0.04 1.41 1.28 2d45A1 GLU 12 H 0.01 -0.01 -0.25 -0.55 8.60 7.81 2d45A1 GLU 12 HA -0.08 0.02 0.35 -0.75 4.29 3.83 2d45A1 GLU 12 HB2 -0.19 0.10 0.18 -0.04 2.09 2.14 2d45A1 GLU 12 HB3 -0.33 0.03 -0.03 -0.04 1.99 1.62 2d45A1 GLU 12 HG2 -0.22 0.16 0.09 -0.04 2.34 2.33 2d45A1 GLU 12 HG3 -0.16 -0.09 0.04 -0.04 2.34 2.09 2d45A1 TRP 13 H 0.21 0.54 -0.18 -0.55 7.97 7.99 2d45A1 TRP 13 HA -0.02 -0.02 0.20 -0.75 4.62 4.02 2d45A1 TRP 13 HB2 0.04 0.13 0.00 -0.04 3.23 3.37 2d45A1 TRP 13 HB3 0.07 0.03 -0.10 -0.04 3.23 3.19 2d45A1 TRP 13 HD1 0.01 -0.16 -0.68 -0.04 7.22 6.35 2d45A1 TRP 13 HE1 0.04 0.11 -0.00 -0.04 10.20 10.30 2d45A1 TRP 13 HE3 0.27 0.09 0.01 -0.04 7.59 7.91 2d45A1 TRP 13 HZ2 0.14 -0.01 -0.02 -0.04 7.44 7.51 2d45A1 TRP 13 HZ3 0.53 -0.02 -0.03 -0.04 7.13 7.57 2d45A1 TRP 13 HH2 0.23 -0.05 -0.14 -0.04 7.19 7.19 2d45A1 GLU 14 H 0.26 0.23 -0.79 -0.55 8.60 7.75 2d45A1 GLU 14 HA 0.17 0.01 0.31 -0.75 4.29 4.03 2d45A1 GLU 14 HB2 0.31 0.36 0.13 -0.04 2.09 2.84 2d45A1 GLU 14 HB3 0.19 -0.07 -0.11 -0.04 1.99 1.96 2d45A1 GLU 14 HG2 0.23 0.01 0.05 -0.04 2.34 2.59 2d45A1 GLU 14 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 2d45A1 VAL 15 H 0.05 0.34 -0.11 -0.55 8.24 7.98 2d45A1 VAL 15 HA -0.01 -0.01 0.16 -0.75 4.13 3.52 2d45A1 VAL 15 HB -0.13 0.28 0.10 -0.04 2.12 2.33 2d45A1 VAL 15 HG13 -0.20 -0.03 -0.07 -0.04 0.97 0.64 2d45A1 VAL 15 HG23 -0.03 -0.04 -0.11 -0.04 0.95 0.73 2d45A1 ASN 17 HA 0.61 -0.17 0.34 -0.75 4.76 4.78 2d45A1 ASN 17 HB2 0.21 0.19 -0.04 -0.04 2.88 3.20 2d45A1 ASN 17 HB3 0.27 -0.06 -0.01 -0.04 2.79 2.94 2d45A1 ASN 17 HD21 0.69 -0.07 0.02 -0.04 7.03 7.63 2d45A1 ASN 17 HD22 0.71 -0.08 0.07 -0.04 7.74 8.40 2d45A1 ILE 18 H 0.04 0.55 -0.69 -0.55 8.25 7.60 2d45A1 ILE 18 HA 0.08 0.00 0.36 -0.75 4.18 3.87 2d45A1 ILE 18 HB 0.01 0.01 0.12 -0.04 1.89 1.98 2d45A1 ILE 18 HG12 0.05 0.62 0.10 -0.04 1.49 2.22 2d45A1 ILE 18 HG13 0.04 -0.19 -0.15 -0.04 1.21 0.88 2d45A1 ILE 18 HG23 0.04 -0.03 -0.02 -0.04 0.93 0.88 2d45A1 ILE 18 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 2d45A1 ILE 19 H -0.07 0.36 -0.09 -0.55 8.25 7.90 2d45A1 ILE 19 HA 0.05 0.10 0.30 -0.75 4.18 3.89 2d45A1 ILE 19 HB -0.28 -0.05 -0.16 -0.04 1.89 1.36 2d45A1 ILE 19 HG12 -0.01 0.01 -0.23 -0.04 1.49 1.22 2d45A1 ILE 19 HG13 -0.09 0.07 -0.13 -0.04 1.21 1.02 2d45A1 ILE 19 HG23 -0.01 0.00 -0.40 -0.04 0.93 0.48 2d45A1 ILE 19 HD13 -0.15 -0.04 -0.24 -0.04 0.88 0.41 2d45A1 TRP 20 H -0.01 0.07 -0.33 -0.55 7.97 7.15 2d45A1 TRP 20 HA 0.09 -0.05 0.17 -0.75 4.62 4.07 2d45A1 TRP 20 HB2 0.10 0.16 0.12 -0.04 3.23 3.56 2d45A1 TRP 20 HB3 0.09 -0.06 0.14 -0.04 3.23 3.36 2d45A1 TRP 20 HD1 0.09 0.03 0.03 -0.04 7.22 7.32 2d45A1 TRP 20 HE1 0.07 0.18 0.05 -0.04 10.20 10.46 2d45A1 TRP 20 HE3 0.18 0.11 0.08 -0.04 7.59 7.91 2d45A1 TRP 20 HZ2 0.04 0.01 -0.14 -0.04 7.44 7.31 2d45A1 TRP 20 HZ3 0.48 0.02 0.00 -0.04 7.13 7.59 2d45A1 TRP 20 HH2 -0.13 -0.03 -0.06 -0.04 7.19 6.92 2d45A1 LYS 22 HA 0.10 -0.16 0.34 -0.75 4.32 3.85 2d45A1 LYS 22 HB2 0.11 0.08 0.17 -0.04 1.87 2.18 2d45A1 LYS 22 HB3 0.10 -0.15 0.24 -0.04 1.79 1.94 2d45A1 LYS 22 HG2 0.08 -0.13 0.12 -0.04 1.46 1.49 2d45A1 LYS 22 HG3 0.10 0.12 0.18 -0.04 1.46 1.82 2d45A1 LYS 22 HD2 0.07 -0.02 0.11 -0.04 1.69 1.80 2d45A1 LYS 22 HD3 0.07 -0.00 0.08 -0.04 1.68 1.79 2d45A1 LYS 22 HE2 0.06 -0.04 0.07 -0.04 2.99 3.03 2d45A1 LYS 22 HE3 0.05 0.00 0.06 -0.04 2.99 3.07 2d45A1 LYS 23 H 0.18 0.36 -0.94 -0.55 8.42 7.47 2d45A1 LYS 23 HA 0.21 -0.09 0.32 -0.75 4.32 4.01 2d45A1 LYS 23 HB2 0.10 0.05 0.12 -0.04 1.87 2.09 2d45A1 LYS 23 HB3 0.10 -0.10 0.01 -0.04 1.79 1.77 2d45A1 LYS 23 HG2 0.09 0.06 -0.07 -0.04 1.46 1.50 2d45A1 LYS 23 HG3 0.04 -0.07 -0.02 -0.04 1.46 1.37 2d45A1 LYS 23 HD2 0.08 -0.07 0.03 -0.04 1.69 1.69 2d45A1 LYS 23 HD3 0.14 0.07 0.09 -0.04 1.68 1.94 2d45A1 LYS 23 HE2 0.06 -0.07 0.04 -0.04 2.99 2.98 2d45A1 LYS 23 HE3 0.07 0.07 0.06 -0.04 2.99 3.15 2d45A1 TYR 24 H 0.24 0.79 0.66 -0.55 8.29 9.43 2d45A1 TYR 24 HA 0.15 0.14 0.69 -0.75 4.56 4.78 2d45A1 TYR 24 HB2 0.06 0.02 0.15 -0.04 3.06 3.25 2d45A1 TYR 24 HB3 0.07 -0.08 -0.09 -0.04 2.98 2.84 2d45A1 TYR 24 HD2 0.07 0.03 -0.09 -0.04 7.15 7.12 2d45A1 TYR 24 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.66 2d45A1 ALA 25 H 0.03 0.17 0.19 -0.55 8.40 8.25 2d45A1 ALA 25 HA 0.11 -0.01 0.39 -0.75 4.34 4.07 2d45A1 ALA 25 HB3 0.09 0.09 -0.08 -0.04 1.41 1.47 2d45A1 SER 26 H 0.08 0.14 0.12 -0.55 8.46 8.25 2d45A1 SER 26 HA 0.12 0.29 0.91 -0.75 4.49 5.05 2d45A1 SER 26 HB2 0.05 0.06 0.19 -0.04 3.95 4.22 2d45A1 SER 26 HB3 0.05 0.10 0.10 -0.04 3.93 4.13 2d45A1 ALA 27 H 0.14 0.21 0.16 -0.55 8.40 8.36 2d45A1 ALA 27 HA 0.08 0.12 0.35 -0.75 4.34 4.14 2d45A1 ALA 27 HB3 0.04 -0.01 0.18 -0.04 1.41 1.59 2d45A1 ASN 28 H 0.03 0.12 0.05 -0.55 8.53 8.19 2d45A1 ASN 28 HA 0.02 0.05 0.38 -0.75 4.76 4.47 2d45A1 ASN 28 HB2 0.02 -0.03 0.10 -0.04 2.88 2.92 2d45A1 ASN 28 HB3 0.02 0.09 -0.07 -0.04 2.79 2.79 2d45A1 ASN 28 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 2d45A1 ASN 28 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2d45A1 ASN 29 H 0.04 -0.06 -0.43 -0.55 8.53 7.54 2d45A1 ASN 29 HA 0.04 0.07 0.33 -0.75 4.76 4.44 2d45A1 ASN 29 HB2 0.06 -0.22 0.13 -0.04 2.88 2.81 2d45A1 ASN 29 HB3 0.06 0.16 -0.01 -0.04 2.79 2.96 2d45A1 ASN 29 HD21 0.07 0.08 0.03 -0.04 7.03 7.16 2d45A1 ASN 29 HD22 0.08 -0.13 0.07 -0.04 7.74 7.71 2d45A1 ILE 30 H 0.04 0.52 -0.38 -0.55 8.25 7.88 2d45A1 ILE 30 HA 0.03 0.17 0.50 -0.75 4.18 4.13 2d45A1 ILE 30 HB 0.01 0.16 0.16 -0.04 1.89 2.17 2d45A1 ILE 30 HG12 0.02 0.09 -0.15 -0.04 1.49 1.41 2d45A1 ILE 30 HG13 0.04 0.02 -0.16 -0.04 1.21 1.06 2d45A1 ILE 30 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.60 2d45A1 ILE 30 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.59 2d45A1 ILE 31 H 0.02 0.29 0.07 -0.55 8.25 8.08 2d45A1 ILE 31 HA 0.04 -0.03 0.33 -0.75 4.18 3.78 2d45A1 ILE 31 HB 0.02 0.06 0.22 -0.04 1.89 2.16 2d45A1 ILE 31 HG12 0.04 -0.07 0.05 -0.04 1.49 1.47 2d45A1 ILE 31 HG13 0.02 0.14 0.07 -0.04 1.21 1.39 2d45A1 ILE 31 HG23 0.03 0.00 -0.16 -0.04 0.93 0.76 2d45A1 ILE 31 HD13 0.01 -0.02 0.07 -0.04 0.88 0.90 2d45A1 GLU 32 H 0.02 0.56 -0.14 -0.55 8.60 8.50 2d45A1 GLU 32 HA 0.01 -0.00 0.38 -0.75 4.29 3.93 2d45A1 GLU 32 HB2 0.02 0.11 0.02 -0.04 2.09 2.20 2d45A1 GLU 32 HB3 0.02 0.02 -0.05 -0.04 1.99 1.93 2d45A1 GLU 32 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 2d45A1 GLU 32 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 2d45A1 GLU 33 H 0.02 0.28 -0.34 -0.55 8.60 8.02 2d45A1 GLU 33 HA 0.01 0.04 0.48 -0.75 4.29 4.07 2d45A1 GLU 33 HB2 0.03 0.11 0.19 -0.04 2.09 2.39 2d45A1 GLU 33 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 2d45A1 GLU 33 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 2d45A1 GLU 33 HG3 0.04 0.03 0.08 -0.04 2.34 2.45 2d45A1 ILE 34 H 0.02 0.32 -0.23 -0.55 8.25 7.80 2d45A1 ILE 34 HA -0.02 0.16 0.75 -0.75 4.18 4.32 2d45A1 ILE 34 HB 0.04 -0.03 0.06 -0.04 1.89 1.91 2d45A1 ILE 34 HG12 0.03 0.08 -0.13 -0.04 1.49 1.43 2d45A1 ILE 34 HG13 0.04 0.07 -0.23 -0.04 1.21 1.05 2d45A1 ILE 34 HG23 0.00 -0.04 -0.23 -0.04 0.93 0.62 2d45A1 ILE 34 HD13 0.13 -0.05 -0.22 -0.04 0.88 0.70 2d45A1 GLN 35 H 0.00 0.81 0.14 -0.55 8.47 8.88 2d45A1 GLN 35 HA -0.06 0.10 0.37 -0.75 4.36 4.01 2d45A1 GLN 35 HB2 0.00 0.10 0.12 -0.04 2.15 2.33 2d45A1 GLN 35 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.07 2d45A1 GLN 35 HG2 0.01 -0.02 0.05 -0.04 2.40 2.39 2d45A1 GLN 35 HG3 0.03 -0.07 0.00 -0.04 2.39 2.32 2d45A1 GLN 35 HE21 0.02 -0.09 0.04 -0.04 6.97 6.91 2d45A1 GLN 35 HE22 0.03 0.13 0.07 -0.04 7.69 7.88 2d45A1 GLN 37 HA -0.07 -0.11 0.25 -0.75 4.36 3.68 2d45A1 GLN 37 HB2 -0.04 -0.00 0.11 -0.04 2.15 2.18 2d45A1 GLN 37 HB3 -0.07 0.05 0.07 -0.04 2.02 2.04 2d45A1 GLN 37 HG2 -0.09 -0.06 -0.02 -0.04 2.40 2.19 2d45A1 GLN 37 HG3 -0.05 -0.05 0.10 -0.04 2.39 2.34 2d45A1 GLN 37 HE21 0.02 0.00 -0.00 -0.04 6.97 6.94 2d45A1 GLN 37 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 2d45A1 LYS 38 H -0.17 0.67 0.43 -0.55 8.42 8.79 2d45A1 LYS 38 HA -0.34 0.09 0.68 -0.75 4.32 4.00 2d45A1 LYS 38 HB2 -0.49 0.05 -0.08 -0.04 1.87 1.31 2d45A1 LYS 38 HB3 -1.20 -0.19 0.00 -0.04 1.79 0.36 2d45A1 LYS 38 HG2 -0.28 0.20 -0.39 -0.04 1.46 0.94 2d45A1 LYS 38 HG3 -0.50 -0.05 -0.09 -0.04 1.46 0.78 2d45A1 LYS 38 HD2 -0.84 -0.12 0.02 -0.04 1.69 0.70 2d45A1 LYS 38 HD3 -0.36 0.06 0.12 -0.04 1.68 1.47 2d45A1 LYS 38 HE2 -0.11 0.07 0.01 -0.04 2.99 2.92 2d45A1 LYS 38 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.83 2d45A1 ASP 39 H -0.63 0.15 -0.01 -0.55 8.40 7.36 2d45A1 ASP 39 HA -0.14 0.21 0.92 -0.75 4.63 4.87 2d45A1 ASP 39 HB2 -0.10 0.10 -0.09 -0.04 2.71 2.58 2d45A1 ASP 39 HB3 -0.15 -0.02 0.07 -0.04 2.70 2.55 2d45A1 TRP 40 H -0.00 0.27 -0.02 -0.55 7.97 7.68 2d45A1 TRP 40 HA -0.01 0.24 0.95 -0.75 4.62 5.04 2d45A1 TRP 40 HB2 -0.01 0.03 -0.11 -0.04 3.23 3.09 2d45A1 TRP 40 HB3 -0.02 -0.13 0.06 -0.04 3.23 3.10 2d45A1 TRP 40 HD1 -0.01 0.09 0.08 -0.04 7.22 7.34 2d45A1 TRP 40 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.15 2d45A1 TRP 40 HE3 -0.02 -0.04 -0.15 -0.04 7.59 7.34 2d45A1 TRP 40 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 2d45A1 TRP 40 HZ3 -0.01 0.07 -0.07 -0.04 7.13 7.07 2d45A1 TRP 40 HH2 0.01 0.09 0.05 -0.04 7.19 7.30 2d45A1 SER 41 H 0.19 0.11 0.17 -0.55 8.46 8.39 2d45A1 SER 41 HA 0.08 0.29 0.61 -0.75 4.49 4.72 2d45A1 SER 41 HB2 0.05 0.16 0.14 -0.04 3.95 4.26 2d45A1 SER 41 HB3 0.04 -0.13 0.20 -0.04 3.93 3.99 2d45A1 PRO 42 HA 0.05 0.11 0.43 -0.51 4.44 4.51 2d45A1 PRO 42 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 2d45A1 PRO 42 HB3 0.02 0.04 0.14 -0.04 2.02 2.17 2d45A1 PRO 42 HG2 0.02 0.08 0.09 -0.04 2.03 2.18 2d45A1 PRO 42 HG3 0.03 0.13 0.09 -0.04 2.03 2.24 2d45A1 PRO 42 HD2 0.03 0.09 0.23 -0.04 3.68 3.98 2d45A1 PRO 42 HD3 0.04 0.25 0.28 -0.04 3.65 4.19 2d45A1 LYS 43 H 0.02 0.00 -0.62 -0.55 8.42 7.27 2d45A1 LYS 43 HA -0.02 0.17 0.68 -0.75 4.32 4.39 2d45A1 LYS 43 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.83 2d45A1 LYS 43 HB3 -0.03 0.06 -0.05 -0.04 1.79 1.73 2d45A1 LYS 43 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 2d45A1 LYS 43 HG3 -0.01 0.06 -0.01 -0.04 1.46 1.45 2d45A1 LYS 43 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2d45A1 LYS 43 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2d45A1 LYS 43 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 2d45A1 LYS 43 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 2d45A1 THR 44 H 0.00 0.06 -0.09 -0.55 8.28 7.71 2d45A1 THR 44 HA -0.12 0.10 0.41 -0.75 4.39 4.03 2d45A1 THR 44 HB 0.01 0.04 0.17 -0.04 4.32 4.50 2d45A1 THR 44 HG23 -0.54 0.03 -0.10 -0.04 1.22 0.56 2d45A1 ILE 45 H 0.04 0.50 -0.22 -0.55 8.25 8.02 2d45A1 ILE 45 HA 0.00 0.11 0.35 -0.75 4.18 3.88 2d45A1 ILE 45 HB 0.05 -0.01 0.03 -0.04 1.89 1.92 2d45A1 ILE 45 HG12 0.44 -0.00 -0.13 -0.04 1.49 1.76 2d45A1 ILE 45 HG13 0.20 0.27 -0.12 -0.04 1.21 1.52 2d45A1 ILE 45 HG23 0.07 0.01 -0.20 -0.04 0.93 0.76 2d45A1 ILE 45 HD13 0.13 0.01 -0.13 -0.04 0.88 0.84 2d45A1 ARG 46 H -0.03 0.34 -0.25 -0.55 8.46 7.97 2d45A1 ARG 46 HA -0.08 0.02 0.32 -0.75 4.34 3.83 2d45A1 ARG 46 HB2 -0.04 0.15 0.21 -0.04 1.90 2.18 2d45A1 ARG 46 HB3 -0.06 0.00 -0.01 -0.04 1.80 1.69 2d45A1 ARG 46 HG2 -0.05 -0.06 0.08 -0.04 1.67 1.59 2d45A1 ARG 46 HG3 -0.03 0.05 0.08 -0.04 1.67 1.73 2d45A1 ARG 46 HD2 -0.04 0.05 0.04 -0.04 3.22 3.23 2d45A1 ARG 46 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 2d45A1 THR 47 H -0.09 0.42 -0.46 -0.55 8.28 7.60 2d45A1 THR 47 HA -0.09 -0.00 0.42 -0.75 4.39 3.96 2d45A1 THR 47 HB -0.14 0.21 0.11 -0.04 4.32 4.46 2d45A1 THR 47 HG23 -0.11 -0.02 -0.09 -0.04 1.22 0.97 2d45A1 LEU 48 H -0.15 0.49 -0.19 -0.55 8.37 7.98 2d45A1 LEU 48 HA -0.17 -0.04 0.41 -0.75 4.35 3.79 2d45A1 LEU 48 HB2 -0.14 0.23 0.18 -0.04 1.64 1.88 2d45A1 LEU 48 HB3 -0.14 -0.05 0.01 -0.04 1.64 1.41 2d45A1 LEU 48 HG -0.39 0.13 0.01 -0.04 1.64 1.36 2d45A1 LEU 48 HD13 -0.29 -0.03 -0.24 -0.04 0.93 0.33 2d45A1 LEU 48 HD23 -0.25 -0.04 -0.05 -0.04 0.89 0.51 2d45A1 ILE 49 H -0.15 0.30 -0.49 -0.55 8.25 7.36 2d45A1 ILE 49 HA -0.23 0.09 0.48 -0.75 4.18 3.76 2d45A1 ILE 49 HB -0.27 0.06 0.13 -0.04 1.89 1.77 2d45A1 ILE 49 HG12 -0.20 0.02 -0.12 -0.04 1.49 1.15 2d45A1 ILE 49 HG13 -0.15 0.06 -0.12 -0.04 1.21 0.96 2d45A1 ILE 49 HG23 -0.73 -0.01 -0.15 -0.04 0.93 -0.01 2d45A1 ILE 49 HD13 -0.21 -0.01 -0.07 -0.04 0.88 0.55 2d45A1 THR 50 H -0.13 0.68 0.15 -0.55 8.28 8.43 2d45A1 THR 50 HA -0.00 0.00 0.38 -0.75 4.39 4.02 2d45A1 THR 50 HB -0.06 0.05 0.15 -0.04 4.32 4.43 2d45A1 THR 50 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 2d45A1 ARG 51 H -0.10 0.71 -0.20 -0.55 8.46 8.32 2d45A1 ARG 51 HA -0.09 -0.01 0.40 -0.75 4.34 3.89 2d45A1 ARG 51 HB2 -0.16 0.10 0.10 -0.04 1.90 1.90 2d45A1 ARG 51 HB3 -0.15 -0.05 0.01 -0.04 1.80 1.57 2d45A1 ARG 51 HG2 -0.09 0.01 0.12 -0.04 1.67 1.66 2d45A1 ARG 51 HG3 -0.13 -0.07 -0.10 -0.04 1.67 1.33 2d45A1 ARG 51 HD2 -0.09 -0.01 0.04 -0.04 3.22 3.12 2d45A1 ARG 51 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.09 2d45A1 LEU 52 H -0.18 0.43 -0.24 -0.55 8.37 7.84 2d45A1 LEU 52 HA -0.28 0.01 0.43 -0.75 4.35 3.76 2d45A1 LEU 52 HB2 -0.21 0.14 0.10 -0.04 1.64 1.62 2d45A1 LEU 52 HB3 -0.21 -0.12 -0.00 -0.04 1.64 1.27 2d45A1 LEU 52 HG -0.29 0.14 0.10 -0.04 1.64 1.55 2d45A1 LEU 52 HD13 -0.33 -0.01 -0.08 -0.04 0.93 0.47 2d45A1 LEU 52 HD23 -0.60 -0.03 -0.03 -0.04 0.89 0.18 2d45A1 TYR 53 H -0.00 0.53 -0.36 -0.55 8.29 7.90 2d45A1 TYR 53 HA -0.07 0.02 0.43 -0.75 4.56 4.19 2d45A1 TYR 53 HB2 -0.06 -0.08 -0.04 -0.04 3.06 2.85 2d45A1 TYR 53 HB3 -0.05 0.14 0.21 -0.04 2.98 3.23 2d45A1 TYR 53 HD2 0.03 0.00 -0.16 -0.04 7.15 6.99 2d45A1 TYR 53 HE2 -0.01 -0.11 0.02 -0.04 6.85 6.71 2d45A1 LYS 54 H -0.01 0.65 0.03 -0.55 8.42 8.54 2d45A1 LYS 54 HA -0.18 0.05 0.47 -0.75 4.32 3.91 2d45A1 LYS 54 HB2 -0.11 0.05 0.11 -0.04 1.87 1.88 2d45A1 LYS 54 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.72 2d45A1 LYS 54 HG2 0.11 -0.08 -0.00 -0.04 1.46 1.45 2d45A1 LYS 54 HG3 0.04 0.48 0.06 -0.04 1.46 2.00 2d45A1 LYS 54 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.58 2d45A1 LYS 54 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2d45A1 LYS 54 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.92 2d45A1 LYS 54 HE3 -0.00 -0.08 -0.16 -0.04 2.99 2.71 2d45A1 LYS 55 H -0.25 0.54 0.03 -0.55 8.42 8.19 2d45A1 LYS 55 HA -1.34 -0.00 0.37 -0.75 4.32 2.59 2d45A1 LYS 55 HB2 -0.17 -0.05 0.01 -0.04 1.87 1.62 2d45A1 LYS 55 HB3 -0.14 -0.02 -0.03 -0.04 1.79 1.56 2d45A1 LYS 55 HG2 -0.66 -0.04 0.04 -0.04 1.46 0.76 2d45A1 LYS 55 HG3 -0.33 0.30 0.07 -0.04 1.46 1.46 2d45A1 LYS 55 HD2 -0.44 -0.10 -0.04 -0.04 1.69 1.06 2d45A1 LYS 55 HD3 -0.31 0.08 -0.01 -0.04 1.68 1.40 2d45A1 LYS 55 HE2 -0.08 -0.00 0.03 -0.04 2.99 2.90 2d45A1 LYS 55 HE3 -0.17 -0.07 -0.01 -0.04 2.99 2.70 2d45A1 GLY 56 H -0.12 0.07 -0.98 -0.55 8.43 6.86 2d45A1 GLY 56 HA2 -0.20 0.21 0.31 -0.51 4.01 3.82 2d45A1 GLY 56 HA3 -0.14 0.08 0.49 -0.51 4.01 3.93 2d45A1 PHE 57 H 0.12 0.54 0.25 -0.55 8.34 8.69 2d45A1 PHE 57 HA -0.08 0.16 0.86 -0.75 4.62 4.80 2d45A1 PHE 57 HB2 -0.22 0.02 0.05 -0.04 3.15 2.95 2d45A1 PHE 57 HB3 -0.20 -0.09 0.03 -0.04 3.06 2.76 2d45A1 PHE 57 HD2 -0.18 -0.07 -0.38 -0.04 7.28 6.61 2d45A1 PHE 57 HE2 -0.10 -0.00 -0.18 -0.04 7.38 7.05 2d45A1 PHE 57 HZ 0.01 0.17 -0.31 -0.04 7.32 7.15 2d45A1 ILE 58 H -0.02 0.20 0.17 -0.55 8.25 8.05 2d45A1 ILE 58 HA -0.05 0.22 0.83 -0.75 4.18 4.42 2d45A1 ILE 58 HB -0.05 0.05 0.00 -0.04 1.89 1.85 2d45A1 ILE 58 HG12 -0.06 -0.07 -0.31 -0.04 1.49 1.01 2d45A1 ILE 58 HG13 0.06 0.01 -0.34 -0.04 1.21 0.90 2d45A1 ILE 58 HG23 -0.13 -0.06 -0.40 -0.04 0.93 0.30 2d45A1 ILE 58 HD13 -0.19 0.01 -0.21 -0.04 0.88 0.44 2d45A1 ASP 59 H -0.41 0.52 0.33 -0.55 8.40 8.30 2d45A1 ASP 59 HA 0.13 0.14 0.77 -0.75 4.63 4.92 2d45A1 ASP 59 HB2 -0.22 0.03 -0.21 -0.04 2.71 2.27 2d45A1 ASP 59 HB3 -0.78 0.08 0.01 -0.04 2.70 1.97 2d45A1 ARG 60 H -0.01 0.13 0.17 -0.55 8.46 8.21 2d45A1 ARG 60 HA -0.54 0.24 0.78 -0.75 4.34 4.06 2d45A1 ARG 60 HB2 -0.93 -0.18 0.06 -0.04 1.90 0.81 2d45A1 ARG 60 HB3 -0.52 -0.00 -0.04 -0.04 1.80 1.20 2d45A1 ARG 60 HG2 0.02 0.01 0.09 -0.04 1.67 1.75 2d45A1 ARG 60 HG3 -0.32 0.02 -0.10 -0.04 1.67 1.23 2d45A1 ARG 60 HD2 -0.17 0.05 -0.02 -0.04 3.22 3.04 2d45A1 ARG 60 HD3 -0.58 -0.04 -0.04 -0.04 3.22 2.52 2d45A1 LYS 61 H -0.55 -0.12 0.06 -0.55 8.42 7.26 2d45A1 LYS 61 HA -0.17 0.06 0.46 -0.75 4.32 3.92 2d45A1 LYS 61 HB2 0.21 0.22 -0.22 -0.04 1.87 2.04 2d45A1 LYS 61 HB3 -0.17 -0.04 0.11 -0.04 1.79 1.64 2d45A1 LYS 61 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 2d45A1 LYS 61 HG3 0.09 0.01 -0.05 -0.04 1.46 1.47 2d45A1 LYS 61 HD2 -0.06 -0.13 -0.77 -0.04 1.69 0.69 2d45A1 LYS 61 HD3 -0.04 -0.01 -0.24 -0.04 1.68 1.35 2d45A1 LYS 61 HE2 0.02 0.10 -0.17 -0.04 2.99 2.91 2d45A1 LYS 61 HE3 0.04 0.00 -0.08 -0.04 2.99 2.91 2d45A1 LYS 62 H -0.30 0.20 0.02 -0.55 8.42 7.77 2d45A1 LYS 62 HA -0.09 0.02 0.14 -0.75 4.32 3.63 2d45A1 LYS 62 HB2 -0.16 -0.06 -0.02 -0.04 1.87 1.59 2d45A1 LYS 62 HB3 -0.08 0.05 0.10 -0.04 1.79 1.83 2d45A1 LYS 62 HG2 0.04 0.04 -0.14 -0.04 1.46 1.37 2d45A1 LYS 62 HG3 0.04 0.08 -0.55 -0.04 1.46 0.98 2d45A1 LYS 62 HD2 0.13 0.05 -0.78 -0.04 1.69 1.05 2d45A1 LYS 62 HD3 0.39 -0.17 -0.54 -0.04 1.68 1.32 2d45A1 LYS 62 HE2 0.47 -0.04 -0.10 -0.04 2.99 3.27 2d45A1 LYS 62 HE3 0.13 0.04 -0.09 -0.04 2.99 3.03 2d45A1 ASP 63 H -0.09 0.40 0.42 -0.55 8.40 8.59 2d45A1 ASP 63 HA 0.02 0.06 0.30 -0.75 4.63 4.26 2d45A1 ASP 63 HB2 -0.02 0.06 0.11 -0.04 2.71 2.82 2d45A1 ASP 63 HB3 0.01 -0.13 0.15 -0.04 2.70 2.69 2d45A1 ASN 64 H 0.02 0.10 0.04 -0.55 8.53 8.14 2d45A1 ASN 64 HA 0.03 0.21 0.70 -0.75 4.76 4.95 2d45A1 ASN 64 HB2 0.04 0.07 0.09 -0.04 2.88 3.03 2d45A1 ASN 64 HB3 0.03 -0.22 0.26 -0.04 2.79 2.81 2d45A1 ASN 64 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 2d45A1 ASN 64 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 2d45A1 LYS 65 H 0.03 0.02 0.21 -0.55 8.42 8.13 2d45A1 LYS 65 HA 0.03 0.24 0.64 -0.75 4.32 4.48 2d45A1 LYS 65 HB2 0.02 0.00 -0.13 -0.04 1.87 1.71 2d45A1 LYS 65 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2d45A1 LYS 65 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2d45A1 LYS 65 HG3 0.01 -0.04 0.11 -0.04 1.46 1.51 2d45A1 LYS 65 HD2 0.03 0.05 0.15 -0.04 1.69 1.88 2d45A1 LYS 65 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 2d45A1 LYS 65 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 2d45A1 LYS 65 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2d45A1 ILE 66 H 0.04 -0.06 0.16 -0.55 8.25 7.84 2d45A1 ILE 66 HA 0.05 0.25 0.97 -0.75 4.18 4.70 2d45A1 ILE 66 HB 0.02 0.01 0.12 -0.04 1.89 2.00 2d45A1 ILE 66 HG12 0.03 -0.17 0.12 -0.04 1.49 1.42 2d45A1 ILE 66 HG13 0.02 0.03 -0.13 -0.04 1.21 1.09 2d45A1 ILE 66 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 2d45A1 ILE 66 HD13 0.03 0.02 0.02 -0.04 0.88 0.90 2d45A1 PHE 67 H 0.17 0.11 0.15 -0.55 8.34 8.22 2d45A1 PHE 67 HA -0.24 0.06 0.30 -0.75 4.62 3.99 2d45A1 PHE 67 HB2 -0.27 -0.06 0.12 -0.04 3.15 2.90 2d45A1 PHE 67 HB3 -0.76 0.06 -0.05 -0.04 3.06 2.27 2d45A1 PHE 67 HD2 -0.24 -0.07 -0.14 -0.04 7.28 6.79 2d45A1 PHE 67 HE2 -0.14 0.06 -0.05 -0.04 7.38 7.20 2d45A1 PHE 67 HZ -0.09 0.05 -0.03 -0.04 7.32 7.21 2d45A1 GLN 68 H -0.37 0.24 0.22 -0.55 8.47 8.01 2d45A1 GLN 68 HA -0.17 0.14 0.63 -0.75 4.36 4.21 2d45A1 GLN 68 HB2 -0.55 0.09 0.21 -0.04 2.15 1.86 2d45A1 GLN 68 HB3 -0.61 0.01 0.05 -0.04 2.02 1.43 2d45A1 GLN 68 HG2 -0.09 0.06 -0.61 -0.04 2.40 1.71 2d45A1 GLN 68 HG3 -0.12 -0.08 0.05 -0.04 2.39 2.20 2d45A1 GLN 68 HE21 0.21 0.04 -0.05 -0.04 6.97 7.13 2d45A1 GLN 68 HE22 0.05 0.05 -0.03 -0.04 7.69 7.72 2d45A1 TYR 69 H 0.07 0.80 0.31 -0.55 8.29 8.92 2d45A1 TYR 69 HA -0.21 0.41 1.18 -0.75 4.56 5.18 2d45A1 TYR 69 HB2 -0.07 0.01 -0.01 -0.04 3.06 2.96 2d45A1 TYR 69 HB3 -0.12 0.03 -0.01 -0.04 2.98 2.85 2d45A1 TYR 69 HD2 -0.05 0.16 -0.22 -0.04 7.15 7.01 2d45A1 TYR 69 HE2 -0.12 -0.07 -0.13 -0.04 6.85 6.49 2d45A1 TYR 70 H -0.38 0.45 0.36 -0.55 8.29 8.18 2d45A1 TYR 70 HA 0.11 0.33 0.87 -0.75 4.56 5.12 2d45A1 TYR 70 HB2 0.16 0.06 0.08 -0.04 3.06 3.32 2d45A1 TYR 70 HB3 0.21 -0.01 -0.07 -0.04 2.98 3.08 2d45A1 TYR 70 HD2 -0.02 0.23 -0.22 -0.04 7.15 7.10 2d45A1 TYR 70 HE2 -0.01 0.04 -0.15 -0.04 6.85 6.69 2d45A1 SER 71 H 0.24 0.22 0.10 -0.55 8.46 8.47 2d45A1 SER 71 HA 0.00 0.05 0.43 -0.75 4.49 4.22 2d45A1 SER 71 HB2 0.06 -0.03 0.04 -0.04 3.95 3.97 2d45A1 SER 71 HB3 0.36 -0.00 0.01 -0.04 3.93 4.25 2d45A1 LEU 72 H 0.10 0.32 0.41 -0.55 8.37 8.66 2d45A1 LEU 72 HA 0.16 0.13 0.75 -0.75 4.35 4.64 2d45A1 LEU 72 HB2 -0.02 0.12 -0.21 -0.04 1.64 1.48 2d45A1 LEU 72 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.48 2d45A1 LEU 72 HG -0.03 -0.11 -0.52 -0.04 1.64 0.94 2d45A1 LEU 72 HD13 -0.05 -0.00 -0.28 -0.04 0.93 0.55 2d45A1 LEU 72 HD23 0.20 0.04 -0.05 -0.04 0.89 1.03 2d45A1 VAL 73 H 0.15 0.08 0.25 -0.55 8.24 8.17 2d45A1 VAL 73 HA 0.08 0.20 0.84 -0.75 4.13 4.49 2d45A1 VAL 73 HB 0.13 -0.01 -0.01 -0.04 2.12 2.19 2d45A1 VAL 73 HG13 -0.11 0.03 -0.01 -0.04 0.97 0.84 2d45A1 VAL 73 HG23 0.28 0.00 0.02 -0.04 0.95 1.21 2d45A1 GLU 74 H 0.08 0.15 0.13 -0.55 8.60 8.42 2d45A1 GLU 74 HA 0.07 0.13 0.46 -0.75 4.29 4.19 2d45A1 GLU 74 HB2 0.03 0.09 0.16 -0.04 2.09 2.33 2d45A1 GLU 74 HB3 0.00 -0.20 0.06 -0.04 1.99 1.80 2d45A1 GLU 74 HG2 0.02 0.10 0.02 -0.04 2.34 2.44 2d45A1 GLU 74 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2d45A1 GLU 75 H -0.28 0.23 0.20 -0.55 8.60 8.20 2d45A1 GLU 75 HA -1.32 0.12 0.34 -0.75 4.29 2.67 2d45A1 GLU 75 HB2 -1.42 0.12 0.22 -0.04 2.09 0.97 2d45A1 GLU 75 HB3 -0.55 -0.17 0.26 -0.04 1.99 1.48 2d45A1 GLU 75 HG2 -0.71 -0.06 -0.10 -0.04 2.34 1.43 2d45A1 GLU 75 HG3 -2.47 0.06 0.05 -0.04 2.34 -0.06 2d45A1 SER 76 H -0.26 0.19 0.07 -0.55 8.46 7.92 2d45A1 SER 76 HA -0.09 0.02 0.44 -0.75 4.49 4.10 2d45A1 SER 76 HB2 -0.07 0.04 0.07 -0.04 3.95 3.96 2d45A1 SER 76 HB3 -0.11 0.06 0.14 -0.04 3.93 3.99 2d45A1 ASP 77 H -0.05 0.04 -0.51 -0.55 8.40 7.33 2d45A1 ASP 77 HA 0.05 0.04 0.40 -0.75 4.63 4.36 2d45A1 ASP 77 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 2d45A1 ASP 77 HB3 0.06 0.05 -0.01 -0.04 2.70 2.76 2d45A1 ILE 78 H 0.04 0.63 -0.07 -0.55 8.25 8.31 2d45A1 ILE 78 HA 0.18 0.09 0.62 -0.75 4.18 4.31 2d45A1 ILE 78 HB 0.20 0.09 0.04 -0.04 1.89 2.18 2d45A1 ILE 78 HG12 0.34 -0.05 -0.04 -0.04 1.49 1.70 2d45A1 ILE 78 HG13 0.21 0.00 0.02 -0.04 1.21 1.41 2d45A1 ILE 78 HG23 0.41 0.03 -0.13 -0.04 0.93 1.20 2d45A1 ILE 78 HD13 0.32 -0.00 -0.06 -0.04 0.88 1.10 2d45A1 LYS 79 H 0.10 0.56 0.11 -0.55 8.42 8.63 2d45A1 LYS 79 HA 0.31 0.05 0.47 -0.75 4.32 4.40 2d45A1 LYS 79 HB2 0.04 -0.02 0.13 -0.04 1.87 1.98 2d45A1 LYS 79 HB3 0.05 -0.01 0.02 -0.04 1.79 1.82 2d45A1 LYS 79 HG2 0.31 0.02 0.02 -0.04 1.46 1.76 2d45A1 LYS 79 HG3 0.08 0.06 -0.01 -0.04 1.46 1.56 2d45A1 LYS 79 HD2 -0.13 -0.08 -0.11 -0.04 1.69 1.33 2d45A1 LYS 79 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2d45A1 LYS 79 HE2 0.39 0.05 -0.01 -0.04 2.99 3.38 2d45A1 LYS 79 HE3 -0.18 -0.01 -0.01 -0.04 2.99 2.74 2d45A1 TYR 80 H 0.18 0.55 -0.03 -0.55 8.29 8.44 2d45A1 TYR 80 HA 0.02 -0.02 0.35 -0.75 4.56 4.15 2d45A1 TYR 80 HB2 -0.02 -0.03 0.13 -0.04 3.06 3.10 2d45A1 TYR 80 HB3 0.01 0.20 0.14 -0.04 2.98 3.29 2d45A1 TYR 80 HD2 -0.02 0.04 0.01 -0.04 7.15 7.14 2d45A1 TYR 80 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 2d45A1 LYS 81 H 0.18 0.25 -0.53 -0.55 8.42 7.77 2d45A1 LYS 81 HA -0.21 -0.02 0.33 -0.75 4.32 3.67 2d45A1 LYS 81 HB2 0.10 0.08 0.18 -0.04 1.87 2.19 2d45A1 LYS 81 HB3 0.15 0.16 0.21 -0.04 1.79 2.26 2d45A1 LYS 81 HG2 0.10 -0.02 -0.25 -0.04 1.46 1.24 2d45A1 LYS 81 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 2d45A1 LYS 81 HD2 0.10 0.00 0.01 -0.04 1.69 1.76 2d45A1 LYS 81 HD3 0.14 -0.00 -0.00 -0.04 1.68 1.77 2d45A1 LYS 81 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 2d45A1 LYS 81 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.99 2d45A1 THR 82 H 0.17 0.52 -0.11 -0.55 8.28 8.31 2d45A1 THR 82 HA 0.15 0.09 0.76 -0.75 4.39 4.64 2d45A1 THR 82 HB 0.20 0.04 0.18 -0.04 4.32 4.70 2d45A1 THR 82 HG23 0.19 -0.02 -0.02 -0.04 1.22 1.33 2d45A1 SER 83 H 0.06 0.73 0.07 -0.55 8.46 8.77 2d45A1 SER 83 HA 0.13 -0.01 0.45 -0.75 4.49 4.30 2d45A1 SER 83 HB2 0.08 0.08 0.13 -0.04 3.95 4.20 2d45A1 SER 83 HB3 0.14 -0.07 0.05 -0.04 3.93 4.01 2d45A1 LYS 84 H -0.07 0.63 -0.11 -0.55 8.42 8.31 2d45A1 LYS 84 HA -0.01 -0.08 0.36 -0.75 4.32 3.84 2d45A1 LYS 84 HB2 -0.45 0.17 0.13 -0.04 1.87 1.67 2d45A1 LYS 84 HB3 -0.19 0.15 0.00 -0.04 1.79 1.71 2d45A1 LYS 84 HG2 -0.26 0.01 -0.02 -0.04 1.46 1.14 2d45A1 LYS 84 HG3 -0.10 -0.02 -0.01 -0.04 1.46 1.29 2d45A1 LYS 84 HD2 -0.08 -0.08 0.04 -0.04 1.69 1.53 2d45A1 LYS 84 HD3 -0.37 0.02 0.01 -0.04 1.68 1.30 2d45A1 LYS 84 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2d45A1 LYS 84 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 2d45A1 ASN 85 H 0.05 0.26 -0.54 -0.55 8.53 7.75 2d45A1 ASN 85 HA 0.04 0.03 0.50 -0.75 4.76 4.58 2d45A1 ASN 85 HB2 0.07 0.05 0.15 -0.04 2.88 3.11 2d45A1 ASN 85 HB3 0.12 0.13 0.23 -0.04 2.79 3.24 2d45A1 ASN 85 HD21 0.11 -0.05 -0.07 -0.04 7.03 6.98 2d45A1 ASN 85 HD22 0.15 0.01 -0.03 -0.04 7.74 7.83 2d45A1 PHE 86 H 0.22 0.64 -0.01 -0.55 8.34 8.64 2d45A1 PHE 86 HA 0.04 0.02 0.44 -0.75 4.62 4.37 2d45A1 PHE 86 HB2 0.02 0.00 0.12 -0.04 3.15 3.25 2d45A1 PHE 86 HB3 0.03 0.08 0.31 -0.04 3.06 3.44 2d45A1 PHE 86 HD2 0.05 -0.01 0.03 -0.04 7.28 7.31 2d45A1 PHE 86 HE2 0.10 -0.00 -0.04 -0.04 7.38 7.40 2d45A1 PHE 86 HZ 0.09 0.01 -0.04 -0.04 7.32 7.33 2d45A1 ILE 87 H 0.22 0.40 0.12 -0.55 8.25 8.43 2d45A1 ILE 87 HA -0.28 -0.11 0.39 -0.75 4.18 3.43 2d45A1 ILE 87 HB 0.07 0.11 0.05 -0.04 1.89 2.07 2d45A1 ILE 87 HG12 0.10 -0.04 0.02 -0.04 1.49 1.53 2d45A1 ILE 87 HG13 0.42 0.02 0.12 -0.04 1.21 1.74 2d45A1 ILE 87 HG23 0.01 -0.01 -0.31 -0.04 0.93 0.58 2d45A1 ILE 87 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.88 2d45A1 ASN 88 H -0.01 0.30 -0.48 -0.55 8.53 7.80 2d45A1 ASN 88 HA -0.01 -0.04 0.27 -0.75 4.76 4.24 2d45A1 ASN 88 HB2 0.00 0.22 0.09 -0.04 2.88 3.15 2d45A1 ASN 88 HB3 -0.00 -0.06 -0.05 -0.04 2.79 2.63 2d45A1 ASN 88 HD21 0.00 -0.10 0.03 -0.04 7.03 6.92 2d45A1 ASN 88 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 2d45A1 LYS 89 H -0.08 0.54 -0.21 -0.55 8.42 8.13 2d45A1 LYS 89 HA -0.03 0.01 0.54 -0.75 4.32 4.08 2d45A1 LYS 89 HB2 -0.00 -0.10 0.10 -0.04 1.87 1.83 2d45A1 LYS 89 HB3 -0.00 0.15 0.20 -0.04 1.79 2.10 2d45A1 LYS 89 HG2 -0.11 0.05 -0.20 -0.04 1.46 1.16 2d45A1 LYS 89 HG3 -0.02 -0.08 -0.11 -0.04 1.46 1.22 2d45A1 LYS 89 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.65 2d45A1 LYS 89 HD3 0.10 0.03 0.03 -0.04 1.68 1.80 2d45A1 LYS 89 HE2 0.12 0.00 -0.07 -0.04 2.99 3.01 2d45A1 LYS 89 HE3 0.11 -0.03 -0.04 -0.04 2.99 2.98 2d45A1 VAL 90 H -0.29 0.42 -0.09 -0.55 8.24 7.74 2d45A1 VAL 90 HA -0.19 0.06 0.52 -0.75 4.13 3.77 2d45A1 VAL 90 HB -0.53 -0.09 0.13 -0.04 2.12 1.59 2d45A1 VAL 90 HG13 -0.55 -0.01 -0.18 -0.04 0.97 0.18 2d45A1 VAL 90 HG23 -0.51 -0.00 -0.08 -0.04 0.95 0.32 2d45A1 TYR 91 H 0.04 0.09 0.10 -0.55 8.29 7.97 2d45A1 TYR 91 HA -0.06 0.01 0.51 -0.75 4.56 4.26 2d45A1 TYR 91 HB2 -0.08 0.01 -0.07 -0.04 3.06 2.88 2d45A1 TYR 91 HB3 -0.04 -0.10 -0.25 -0.04 2.98 2.54 2d45A1 TYR 91 HD2 -0.11 -0.01 -0.07 -0.04 7.15 6.92 2d45A1 TYR 91 HE2 0.07 0.03 -0.01 -0.04 6.85 6.89 2d45A1 LYS 92 H 0.04 0.11 0.16 -0.55 8.42 8.17 2d45A1 LYS 92 HA 0.01 0.22 0.32 -0.75 4.32 4.11 2d45A1 LYS 92 HB2 0.02 -0.08 0.13 -0.04 1.87 1.90 2d45A1 LYS 92 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2d45A1 LYS 92 HG2 -0.01 0.09 0.07 -0.04 1.46 1.57 2d45A1 LYS 92 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 2d45A1 LYS 92 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2d45A1 LYS 92 HD3 0.00 -0.06 0.04 -0.04 1.68 1.63 2d45A1 LYS 92 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2d45A1 LYS 92 HE3 -0.02 0.13 -0.10 -0.04 2.99 2.96 2d45A1 GLY 93 H 0.08 0.03 -0.24 -0.55 8.43 7.75 2d45A1 GLY 93 HA2 0.03 0.18 0.57 -0.51 4.01 4.28 2d45A1 GLY 93 HA3 0.03 -0.07 0.34 -0.51 4.01 3.80 2d45A1 GLY 94 H 0.03 0.41 -0.37 -0.55 8.43 7.95 2d45A1 GLY 94 HA2 0.04 0.12 0.22 -0.51 4.01 3.88 2d45A1 GLY 94 HA3 0.04 -0.01 0.25 -0.51 4.01 3.78 2d45A1 PHE 95 H 0.17 0.16 0.12 -0.55 8.34 8.23 2d45A1 PHE 95 HA -0.13 0.05 0.33 -0.75 4.62 4.12 2d45A1 PHE 95 HB2 -0.03 0.05 0.14 -0.04 3.15 3.27 2d45A1 PHE 95 HB3 -0.04 -0.04 0.13 -0.04 3.06 3.07 2d45A1 PHE 95 HD2 -0.05 -0.01 -0.06 -0.04 7.28 7.13 2d45A1 PHE 95 HE2 -0.06 0.02 -0.03 -0.04 7.38 7.28 2d45A1 PHE 95 HZ -0.07 0.03 -0.02 -0.04 7.32 7.22 2d45A1 ASN 96 H 0.12 0.12 -0.10 -0.55 8.53 8.13 2d45A1 ASN 96 HA -0.11 0.03 0.47 -0.75 4.76 4.39 2d45A1 ASN 96 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 2d45A1 ASN 96 HB3 -0.01 0.03 0.01 -0.04 2.79 2.77 2d45A1 ASN 96 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 2d45A1 ASN 96 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 2d45A1 SER 97 H -0.04 0.42 0.01 -0.55 8.46 8.31 2d45A1 SER 97 HA -0.02 -0.03 0.30 -0.75 4.49 3.98 2d45A1 SER 97 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2d45A1 SER 97 HB3 -0.01 0.24 -0.15 -0.04 3.93 3.97 2d45A1 LEU 98 H -0.37 0.27 -1.06 -0.55 8.37 6.66 2d45A1 LEU 98 HA -0.83 0.06 0.58 -0.75 4.35 3.40 2d45A1 LEU 98 HB2 -1.12 -0.03 -0.02 -0.04 1.64 0.43 2d45A1 LEU 98 HB3 -0.64 0.29 0.20 -0.04 1.64 1.45 2d45A1 LEU 98 HG -0.47 -0.02 -0.03 -0.04 1.64 1.08 2d45A1 LEU 98 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.63 2d45A1 LEU 98 HD23 -0.63 -0.03 -0.42 -0.04 0.89 -0.23 2d45A1 VAL 99 H -0.49 0.51 0.31 -0.55 8.24 8.03 2d45A1 VAL 99 HA -0.43 0.00 0.41 -0.75 4.13 3.35 2d45A1 VAL 99 HB -0.20 -0.00 0.10 -0.04 2.12 1.97 2d45A1 VAL 99 HG13 -0.21 -0.02 0.01 -0.04 0.97 0.71 2d45A1 VAL 99 HG23 -0.69 0.08 0.13 -0.04 0.95 0.44 2d45A1 LEU 100 H -0.12 0.62 -0.22 -0.55 8.37 8.10 2d45A1 LEU 100 HA -0.01 -0.01 0.36 -0.75 4.35 3.94 2d45A1 LEU 100 HB2 -0.03 -0.04 -0.04 -0.04 1.64 1.49 2d45A1 LEU 100 HB3 -0.02 0.12 -0.09 -0.04 1.64 1.60 2d45A1 LEU 100 HG 0.02 0.03 -0.10 -0.04 1.64 1.55 2d45A1 LEU 100 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2d45A1 LEU 100 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2d45A1 ASN 101 H 0.02 0.59 -0.73 -0.55 8.53 7.86 2d45A1 ASN 101 HA 0.10 0.06 0.68 -0.75 4.76 4.84 2d45A1 ASN 101 HB2 0.24 0.11 0.16 -0.04 2.88 3.35 2d45A1 ASN 101 HB3 0.30 0.11 0.13 -0.04 2.79 3.29 2d45A1 ASN 101 HD21 0.06 -0.02 0.03 -0.04 7.03 7.07 2d45A1 ASN 101 HD22 0.10 0.01 0.05 -0.04 7.74 7.85 2d45A1 PHE 102 H 0.24 0.49 -0.09 -0.55 8.34 8.43 2d45A1 PHE 102 HA 0.00 0.14 0.60 -0.75 4.62 4.61 2d45A1 PHE 102 HB2 -0.06 0.15 0.19 -0.04 3.15 3.39 2d45A1 PHE 102 HB3 -0.03 -0.07 -0.14 -0.04 3.06 2.79 2d45A1 PHE 102 HD2 -0.02 0.02 -0.11 -0.04 7.28 7.12 2d45A1 PHE 102 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.31 2d45A1 PHE 102 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2d45A1 VAL 103 H 0.12 0.40 -0.05 -0.55 8.24 8.16 2d45A1 VAL 103 HA 0.05 -0.01 0.53 -0.75 4.13 3.95 2d45A1 VAL 103 HB 0.03 0.09 0.03 -0.04 2.12 2.23 2d45A1 VAL 103 HG13 0.02 -0.00 0.00 -0.04 0.97 0.95 2d45A1 VAL 103 HG23 0.05 0.06 0.00 -0.04 0.95 1.02 2d45A1 GLU 104 H 0.05 0.26 -0.33 -0.55 8.60 8.04 2d45A1 GLU 104 HA 0.02 0.03 0.40 -0.75 4.29 3.99 2d45A1 GLU 104 HB2 0.04 0.23 0.21 -0.04 2.09 2.52 2d45A1 GLU 104 HB3 0.04 0.09 0.03 -0.04 1.99 2.11 2d45A1 GLU 104 HG2 0.03 -0.01 0.01 -0.04 2.34 2.32 2d45A1 GLU 104 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 2d45A1 LYS 105 H 0.01 0.17 -0.70 -0.55 8.42 7.35 2d45A1 LYS 105 HA -0.01 0.15 0.70 -0.75 4.32 4.41 2d45A1 LYS 105 HB2 -0.08 0.05 0.11 -0.04 1.87 1.91 2d45A1 LYS 105 HB3 -0.06 -0.03 0.17 -0.04 1.79 1.82 2d45A1 LYS 105 HG2 -0.00 0.04 -0.05 -0.04 1.46 1.40 2d45A1 LYS 105 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 2d45A1 LYS 105 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 2d45A1 LYS 105 HD3 -0.01 0.08 -0.12 -0.04 1.68 1.60 2d45A1 LYS 105 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 2d45A1 LYS 105 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2d45A1 GLU 106 H 0.00 0.44 -0.78 -0.55 8.60 7.71 2d45A1 GLU 106 HA 0.01 -0.03 0.40 -0.75 4.29 3.91 2d45A1 GLU 106 HB2 -0.01 0.01 -0.10 -0.04 2.09 1.96 2d45A1 GLU 106 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.08 2d45A1 GLU 106 HG2 0.01 -0.01 0.10 -0.04 2.34 2.39 2d45A1 GLU 106 HG3 0.00 0.13 -0.00 -0.04 2.34 2.42 2d45A1 ASP 107 H -0.02 0.65 -0.17 -0.55 8.40 8.31 2d45A1 ASP 107 HA -0.05 0.15 0.68 -0.75 4.63 4.65 2d45A1 ASP 107 HB2 -0.22 0.09 0.10 -0.04 2.71 2.64 2d45A1 ASP 107 HB3 -0.18 -0.06 0.05 -0.04 2.70 2.47 2d45A1 LEU 108 H 0.02 0.10 -0.68 -0.55 8.37 7.26 2d45A1 LEU 108 HA 0.04 0.18 1.01 -0.75 4.35 4.82 2d45A1 LEU 108 HB2 0.04 -0.00 -0.03 -0.04 1.64 1.61 2d45A1 LEU 108 HB3 0.04 -0.05 -0.18 -0.04 1.64 1.41 2d45A1 LEU 108 HG 0.14 -0.00 -0.39 -0.04 1.64 1.34 2d45A1 LEU 108 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 2d45A1 LEU 108 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 2d45A1 SER 109 H 0.02 0.17 0.16 -0.55 8.46 8.26 2d45A1 SER 109 HA 0.01 0.25 0.79 -0.75 4.49 4.78 2d45A1 SER 109 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 2d45A1 SER 109 HB3 0.01 0.16 0.05 -0.04 3.93 4.11 2d45A1 GLN 110 H 0.01 0.27 0.16 -0.55 8.47 8.36 2d45A1 GLN 110 HA 0.01 0.07 0.32 -0.75 4.36 4.00 2d45A1 GLN 110 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 2d45A1 GLN 110 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2d45A1 GLN 110 HG2 0.01 0.04 -0.01 -0.04 2.40 2.39 2d45A1 GLN 110 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.30 2d45A1 GLN 110 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 2d45A1 GLN 110 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2d45A1 ASP 111 H 0.01 0.05 -0.40 -0.55 8.40 7.51 2d45A1 ASP 111 HA 0.01 0.12 0.45 -0.75 4.63 4.45 2d45A1 ASP 111 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 2d45A1 ASP 111 HB3 0.01 0.07 -0.05 -0.04 2.70 2.68 2d45A1 GLU 112 H 0.01 0.31 -0.12 -0.55 8.60 8.25 2d45A1 GLU 112 HA 0.02 0.13 0.62 -0.75 4.29 4.30 2d45A1 GLU 112 HB2 0.03 -0.03 0.20 -0.04 2.09 2.25 2d45A1 GLU 112 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 2d45A1 GLU 112 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 2d45A1 GLU 112 HG3 0.02 -0.12 0.03 -0.04 2.34 2.22 2d45A1 ILE 113 H 0.02 0.56 0.00 -0.55 8.25 8.28 2d45A1 ILE 113 HA 0.02 0.02 0.26 -0.75 4.18 3.73 2d45A1 ILE 113 HB 0.01 0.00 -0.05 -0.04 1.89 1.82 2d45A1 ILE 113 HG12 0.02 0.00 -0.07 -0.04 1.49 1.40 2d45A1 ILE 113 HG13 0.02 -0.03 -0.28 -0.04 1.21 0.88 2d45A1 ILE 113 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2d45A1 ILE 113 HD13 0.02 0.01 -0.13 -0.04 0.88 0.73 2d45A1 GLU 114 H 0.01 0.26 -0.74 -0.55 8.60 7.58 2d45A1 GLU 114 HA 0.01 0.01 0.39 -0.75 4.29 3.95 2d45A1 GLU 114 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 2d45A1 GLU 114 HB3 0.01 0.14 0.09 -0.04 1.99 2.19 2d45A1 GLU 114 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 2d45A1 GLU 114 HG3 0.01 -0.02 -0.18 -0.04 2.34 2.11 2d45A1 GLU 115 H 0.01 0.29 -0.08 -0.55 8.60 8.27 2d45A1 GLU 115 HA 0.01 -0.01 0.27 -0.75 4.29 3.81 2d45A1 GLU 115 HB2 0.01 0.04 0.18 -0.04 2.09 2.27 2d45A1 GLU 115 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 2d45A1 GLU 115 HG2 0.01 0.00 -0.18 -0.04 2.34 2.13 2d45A1 GLU 115 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 2d45A1 LEU 116 H 0.01 0.33 -0.43 -0.55 8.37 7.73 2d45A1 LEU 116 HA 0.01 0.02 0.27 -0.75 4.35 3.90 2d45A1 LEU 116 HB2 0.01 0.11 0.06 -0.04 1.64 1.78 2d45A1 LEU 116 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 2d45A1 LEU 116 HG 0.01 0.13 -0.04 -0.04 1.64 1.71 2d45A1 LEU 116 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 2d45A1 LEU 116 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2d45A1 ARG 117 H 0.01 0.42 -0.07 -0.55 8.46 8.26 2d45A1 ARG 117 HA 0.01 0.02 0.40 -0.75 4.34 4.02 2d45A1 ARG 117 HB2 0.00 0.18 0.19 -0.04 1.90 2.24 2d45A1 ARG 117 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 2d45A1 ARG 117 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 2d45A1 ARG 117 HG3 0.01 0.07 0.10 -0.04 1.67 1.80 2d45A1 ARG 117 HD2 0.00 0.01 0.02 -0.04 3.22 3.22 2d45A1 ARG 117 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2d45A1 ASN 118 H 0.00 0.35 -0.19 -0.55 8.53 8.15 2d45A1 ASN 118 HA 0.00 -0.00 0.39 -0.75 4.76 4.39 2d45A1 ASN 118 HB2 0.00 0.10 0.07 -0.04 2.88 3.01 2d45A1 ASN 118 HB3 0.00 -0.04 0.17 -0.04 2.79 2.88 2d45A1 ASN 118 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.92 2d45A1 ASN 118 HD22 0.00 0.05 -0.09 -0.04 7.74 7.66 2d45A1 ILE 119 H 0.00 0.40 -1.12 -0.55 8.25 6.99 2d45A1 ILE 119 HA -0.00 0.10 0.86 -0.75 4.18 4.37 2d45A1 ILE 119 HB 0.01 0.15 0.19 -0.04 1.89 2.19 2d45A1 ILE 119 HG12 0.00 0.19 -0.26 -0.04 1.49 1.39 2d45A1 ILE 119 HG13 0.01 -0.11 -0.15 -0.04 1.21 0.91 2d45A1 ILE 119 HG23 0.00 -0.04 -0.09 -0.04 0.93 0.77 2d45A1 ILE 119 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 2d45A1 LEU 120 H 0.00 0.45 0.19 -0.55 8.37 8.46 2d45A1 LEU 120 HA -0.00 0.08 0.69 -0.75 4.35 4.37 2d45A1 LEU 120 HB2 0.00 0.04 0.20 -0.04 1.64 1.85 2d45A1 LEU 120 HB3 0.01 -0.07 0.20 -0.04 1.64 1.74 2d45A1 LEU 120 HG 0.01 0.35 -0.05 -0.04 1.64 1.91 2d45A1 LEU 120 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 2d45A1 LEU 120 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 2d45A1 ASN 121 H -0.01 0.02 -0.93 -0.55 8.53 7.07 2d45A1 ASN 121 HA -0.01 0.16 0.54 -0.75 4.76 4.70 2d45A1 ASN 121 HB2 -0.00 0.02 -0.05 -0.04 2.88 2.80 2d45A1 ASN 121 HB3 -0.00 -0.04 -0.00 -0.04 2.79 2.71 2d45A1 ASN 121 HD21 -0.00 -0.08 -0.15 -0.04 7.03 6.76 2d45A1 ASN 121 HD22 -0.00 0.11 -0.05 -0.04 7.74 7.75