============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 9 1.000 -18.661 -22.293 25.735 -99.200 -91.000 HIS 16 0.900 -12.400 -25.833 30.653 -99.200 -91.000 PHE 27 1.000 -10.409 -26.921 26.789 -99.200 -91.000 PHE 31 1.000 -12.592 -28.052 21.463 -99.200 -91.000 PHE 39 1.000 -1.475 -23.137 19.621 -99.200 -91.000 PHE 44 1.000 -2.885 -29.409 16.554 -99.200 -91.000 PHE 50 1.000 -5.483 -27.074 20.724 -99.200 -91.000 TRP 54 1.040 -2.936 -25.806 26.295 -99.200 -91.000 TRP6 54 1.020 -2.694 -23.732 25.180 -99.200 -91.000 HIS 63 0.900 -4.878 -17.842 27.134 -99.200 -91.000 TYR 70 0.840 -22.924 -12.918 20.311 -99.200 -91.000 HIS 71 0.900 -21.839 -10.416 13.425 -99.200 -91.000 PHE 89 1.000 2.951 -17.664 26.408 -99.200 -91.000 TRP 91 1.040 1.531 -15.081 35.836 -99.200 -91.000 TRP6 91 1.020 1.287 -17.072 34.575 -99.200 -91.000 TYR 94 0.840 -0.765 -9.017 30.085 -99.200 -91.000 PHE 95 1.000 4.479 -13.224 24.265 -99.200 -91.000 PHE 108 1.000 -26.446 -17.331 22.875 -99.200 -91.000 PHE 112 1.000 -22.144 -24.080 28.749 -99.200 -91.000 PHE 119 1.000 -9.394 -23.374 20.092 -99.200 -91.000 TYR 121 0.840 -4.710 -19.465 21.121 -99.200 -91.000 TYR 125 0.840 -0.559 -7.665 20.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1of5B1 ASN 14 HA 0.00 0.04 0.20 -0.75 4.76 4.24 1of5B1 ASN 14 HB2 -0.06 0.06 0.02 -0.04 2.88 2.86 1of5B1 ASN 14 HB3 -0.02 0.07 0.07 -0.04 2.79 2.86 1of5B1 ASN 14 HD21 -0.03 0.03 0.05 -0.04 7.03 7.03 1of5B1 ASN 14 HD22 -0.02 0.05 0.05 -0.04 7.74 7.77 1of5B1 GLN 15 H -0.11 0.18 0.09 -0.55 8.47 8.08 1of5B1 GLN 15 HA -0.34 0.07 0.36 -0.75 4.36 3.70 1of5B1 GLN 15 HB2 -0.17 -0.01 0.11 -0.04 2.15 2.04 1of5B1 GLN 15 HB3 -0.56 0.01 -0.05 -0.04 2.02 1.38 1of5B1 GLN 15 HG2 -1.37 0.03 0.05 -0.04 2.40 1.07 1of5B1 GLN 15 HG3 -0.40 0.00 0.07 -0.04 2.39 2.03 1of5B1 GLN 15 HE21 -0.13 0.00 -0.00 -0.04 6.97 6.80 1of5B1 GLN 15 HE22 -0.21 0.02 0.01 -0.04 7.69 7.46 1of5B1 ALA 16 H 0.08 0.13 -0.35 -0.55 8.40 7.71 1of5B1 ALA 16 HA 0.42 0.03 0.29 -0.75 4.34 4.32 1of5B1 ALA 16 HB3 0.11 0.01 0.06 -0.04 1.41 1.55 1of5B1 GLN 17 H 0.08 0.18 -0.11 -0.55 8.47 8.08 1of5B1 GLN 17 HA 0.08 -0.03 0.29 -0.75 4.36 3.94 1of5B1 GLN 17 HB2 0.06 0.14 0.13 -0.04 2.15 2.44 1of5B1 GLN 17 HB3 0.07 0.03 -0.07 -0.04 2.02 2.01 1of5B1 GLN 17 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.39 1of5B1 GLN 17 HG3 0.05 -0.03 0.04 -0.04 2.39 2.41 1of5B1 GLN 17 HE21 0.03 0.00 0.00 -0.04 6.97 6.96 1of5B1 GLN 17 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1of5B1 ILE 18 H 0.12 0.35 -0.18 -0.55 8.25 7.98 1of5B1 ILE 18 HA 0.14 -0.01 0.31 -0.75 4.18 3.87 1of5B1 ILE 18 HB 0.53 0.09 0.09 -0.04 1.89 2.56 1of5B1 ILE 18 HG12 0.10 0.19 0.02 -0.04 1.49 1.76 1of5B1 ILE 18 HG13 0.17 -0.03 0.02 -0.04 1.21 1.33 1of5B1 ILE 18 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.99 1of5B1 ILE 18 HD13 0.10 -0.02 0.00 -0.04 0.88 0.93 1of5B1 THR 19 H 0.16 0.58 -0.21 -0.55 8.28 8.26 1of5B1 THR 19 HA -0.08 -0.01 0.41 -0.75 4.39 3.96 1of5B1 THR 19 HB -0.07 0.10 0.20 -0.04 4.32 4.51 1of5B1 THR 19 HG23 -0.23 -0.03 -0.19 -0.04 1.22 0.74 1of5B1 ALA 20 H 0.06 0.38 0.06 -0.55 8.40 8.36 1of5B1 ALA 20 HA 0.03 -0.04 0.31 -0.75 4.34 3.88 1of5B1 ALA 20 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 1of5B1 THR 21 H 0.08 0.57 -0.70 -0.55 8.28 7.68 1of5B1 THR 21 HA 0.06 0.02 0.53 -0.75 4.39 4.25 1of5B1 THR 21 HB 0.13 0.22 0.08 -0.04 4.32 4.71 1of5B1 THR 21 HG23 0.13 -0.02 -0.15 -0.04 1.22 1.13 1of5B1 PHE 22 H 0.19 0.59 0.20 -0.55 8.34 8.77 1of5B1 PHE 22 HA 0.03 -0.02 0.44 -0.75 4.62 4.31 1of5B1 PHE 22 HB2 -0.16 0.09 0.17 -0.04 3.15 3.21 1of5B1 PHE 22 HB3 -0.18 0.05 0.18 -0.04 3.06 3.07 1of5B1 PHE 22 HD2 -0.19 -0.01 -0.03 -0.04 7.28 7.00 1of5B1 PHE 22 HE2 -0.25 0.00 -0.04 -0.04 7.38 7.05 1of5B1 PHE 22 HZ -0.31 0.02 0.02 -0.04 7.32 7.01 1of5B1 THR 23 H 0.03 0.75 -0.23 -0.55 8.28 8.28 1of5B1 THR 23 HA -0.19 -0.01 0.28 -0.75 4.39 3.72 1of5B1 THR 23 HB -0.02 0.26 0.05 -0.04 4.32 4.56 1of5B1 THR 23 HG23 -0.05 -0.02 -0.11 -0.04 1.22 0.99 1of5B1 LYS 24 H -0.02 0.41 -0.35 -0.55 8.42 7.90 1of5B1 LYS 24 HA -0.04 -0.05 0.39 -0.75 4.32 3.87 1of5B1 LYS 24 HB2 0.02 0.26 0.26 -0.04 1.87 2.36 1of5B1 LYS 24 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 1of5B1 LYS 24 HG2 -0.01 -0.12 0.06 -0.04 1.46 1.35 1of5B1 LYS 24 HG3 0.00 0.39 0.22 -0.04 1.46 2.03 1of5B1 LYS 24 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1of5B1 LYS 24 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1of5B1 LYS 24 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 1of5B1 LYS 24 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1of5B1 LYS 25 H -0.01 0.57 0.01 -0.55 8.42 8.44 1of5B1 LYS 25 HA 0.03 -0.01 0.37 -0.75 4.32 3.95 1of5B1 LYS 25 HB2 -0.07 0.17 0.23 -0.04 1.87 2.16 1of5B1 LYS 25 HB3 0.14 -0.03 -0.01 -0.04 1.79 1.85 1of5B1 LYS 25 HG2 0.41 -0.04 -0.01 -0.04 1.46 1.78 1of5B1 LYS 25 HG3 0.23 -0.03 0.01 -0.04 1.46 1.63 1of5B1 LYS 25 HD2 0.08 0.41 0.10 -0.04 1.69 2.25 1of5B1 LYS 25 HD3 0.15 -0.08 -0.17 -0.04 1.68 1.54 1of5B1 LYS 25 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.98 1of5B1 LYS 25 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1of5B1 ILE 26 H -0.30 0.69 -0.21 -0.55 8.25 7.88 1of5B1 ILE 26 HA -0.22 -0.01 0.38 -0.75 4.18 3.57 1of5B1 ILE 26 HB -0.24 0.26 0.17 -0.04 1.89 2.04 1of5B1 ILE 26 HG12 -0.42 -0.04 0.02 -0.04 1.49 1.00 1of5B1 ILE 26 HG13 -1.04 0.16 0.04 -0.04 1.21 0.33 1of5B1 ILE 26 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 1of5B1 ILE 26 HD13 -0.48 -0.03 -0.06 -0.04 0.88 0.26 1of5B1 LEU 27 H -0.12 0.49 -0.06 -0.55 8.37 8.14 1of5B1 LEU 27 HA -0.19 -0.03 0.34 -0.75 4.35 3.71 1of5B1 LEU 27 HB2 -0.06 0.14 0.13 -0.04 1.64 1.81 1of5B1 LEU 27 HB3 -0.03 -0.06 -0.04 -0.04 1.64 1.46 1of5B1 LEU 27 HG -0.10 0.17 -0.01 -0.04 1.64 1.66 1of5B1 LEU 27 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.67 1of5B1 LEU 27 HD23 -0.23 -0.03 -0.10 -0.04 0.89 0.50 1of5B1 ALA 28 H -0.07 0.68 -0.31 -0.55 8.40 8.15 1of5B1 ALA 28 HA -0.05 -0.03 0.39 -0.75 4.34 3.89 1of5B1 ALA 28 HB3 -0.09 0.06 0.12 -0.04 1.41 1.45 1of5B1 HIS 29 H -0.12 0.47 -0.08 -0.55 8.41 8.14 1of5B1 HIS 29 HA -0.33 0.00 0.44 -0.75 4.63 3.99 1of5B1 HIS 29 HB2 -1.41 0.15 0.21 -0.04 3.26 2.17 1of5B1 HIS 29 HB3 -1.86 -0.03 0.00 -0.04 3.20 1.28 1of5B1 HIS 29 HD2 -0.24 -0.00 -0.00 -0.04 6.97 6.68 1of5B1 HIS 29 HE1 -0.02 -0.06 -0.07 -0.04 7.75 7.56 1of5B1 LEU 30 H -0.29 0.39 -0.08 -0.55 8.37 7.85 1of5B1 LEU 30 HA -0.34 0.01 0.31 -0.75 4.35 3.58 1of5B1 LEU 30 HB2 -0.17 0.08 0.02 -0.04 1.64 1.54 1of5B1 LEU 30 HB3 -0.30 -0.04 0.01 -0.04 1.64 1.26 1of5B1 LEU 30 HG -0.21 0.13 0.02 -0.04 1.64 1.54 1of5B1 LEU 30 HD13 -0.23 -0.04 -0.10 -0.04 0.93 0.52 1of5B1 LEU 30 HD23 -1.03 -0.01 -0.05 -0.04 0.89 -0.24 1of5B1 ASP 31 H 0.01 0.27 -0.74 -0.55 8.40 7.40 1of5B1 ASP 31 HA 0.22 0.06 0.69 -0.75 4.63 4.84 1of5B1 ASP 31 HB2 0.04 0.15 0.15 -0.04 2.71 3.00 1of5B1 ASP 31 HB3 0.08 -0.04 0.11 -0.04 2.70 2.81 1of5B1 ASP 32 H -0.02 0.36 0.01 -0.55 8.40 8.20 1of5B1 ASP 32 HA 0.02 0.01 0.62 -0.75 4.63 4.54 1of5B1 ASP 32 HB2 -0.13 0.03 0.13 -0.04 2.71 2.70 1of5B1 ASP 32 HB3 -0.10 0.08 0.22 -0.04 2.70 2.85 1of5B1 PRO 33 HA 0.08 0.19 0.42 -0.51 4.44 4.63 1of5B1 PRO 33 HB2 0.03 -0.09 0.01 -0.04 2.28 2.19 1of5B1 PRO 33 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1of5B1 PRO 33 HG2 0.06 -0.05 0.13 -0.04 2.03 2.12 1of5B1 PRO 33 HG3 0.10 0.15 0.11 -0.04 2.03 2.35 1of5B1 PRO 33 HD2 0.04 -0.08 0.27 -0.04 3.68 3.87 1of5B1 PRO 33 HD3 0.07 0.42 0.54 -0.04 3.65 4.64 1of5B1 ASP 34 H 0.02 0.09 -0.10 -0.55 8.40 7.86 1of5B1 ASP 34 HA 0.01 0.01 0.42 -0.75 4.63 4.32 1of5B1 ASP 34 HB2 0.00 0.04 0.12 -0.04 2.71 2.84 1of5B1 ASP 34 HB3 -0.00 0.06 0.13 -0.04 2.70 2.85 1of5B1 SER 35 H 0.02 0.14 0.26 -0.55 8.46 8.32 1of5B1 SER 35 HA 0.04 0.17 0.37 -0.75 4.49 4.32 1of5B1 SER 35 HB2 0.01 -0.05 0.20 -0.04 3.95 4.07 1of5B1 SER 35 HB3 0.02 0.13 0.17 -0.04 3.93 4.20 1of5B1 ASN 36 H 0.02 0.05 -1.46 -0.55 8.53 6.60 1of5B1 ASN 36 HA 0.02 0.14 0.67 -0.75 4.76 4.84 1of5B1 ASN 36 HB2 0.01 -0.01 -0.13 -0.04 2.88 2.71 1of5B1 ASN 36 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 1of5B1 ASN 36 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1of5B1 ASN 36 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1of5B1 LEU 38 HA 0.20 0.04 0.26 -0.75 4.35 4.10 1of5B1 LEU 38 HB2 0.07 0.11 -0.09 -0.04 1.64 1.68 1of5B1 LEU 38 HB3 0.05 -0.02 -0.28 -0.04 1.64 1.36 1of5B1 LEU 38 HG 0.02 -0.10 -0.28 -0.04 1.64 1.24 1of5B1 LEU 38 HD13 0.07 0.02 -0.04 -0.04 0.93 0.93 1of5B1 LEU 38 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 1of5B1 ALA 39 H 0.06 0.29 -0.25 -0.55 8.40 7.95 1of5B1 ALA 39 HA 0.03 0.06 0.44 -0.75 4.34 4.11 1of5B1 ALA 39 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1of5B1 GLN 40 H 0.10 0.26 0.01 -0.55 8.47 8.29 1of5B1 GLN 40 HA 0.09 0.09 0.49 -0.75 4.36 4.27 1of5B1 GLN 40 HB2 0.12 0.00 0.06 -0.04 2.15 2.29 1of5B1 GLN 40 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 1of5B1 GLN 40 HG2 0.26 0.04 -0.24 -0.04 2.40 2.42 1of5B1 GLN 40 HG3 0.14 0.00 -0.05 -0.04 2.39 2.45 1of5B1 GLN 40 HE21 0.05 0.28 0.09 -0.04 6.97 7.35 1of5B1 GLN 40 HE22 0.06 -0.07 -0.00 -0.04 7.69 7.63 1of5B1 PHE 41 H 0.25 0.19 -0.58 -0.55 8.34 7.65 1of5B1 PHE 41 HA -0.25 0.06 0.42 -0.75 4.62 4.10 1of5B1 PHE 41 HB2 0.18 0.04 0.07 -0.04 3.15 3.41 1of5B1 PHE 41 HB3 -0.03 0.24 0.13 -0.04 3.06 3.35 1of5B1 PHE 41 HD2 -0.25 0.02 0.04 -0.04 7.28 7.05 1of5B1 PHE 41 HE2 -0.32 -0.01 -0.05 -0.04 7.38 6.97 1of5B1 PHE 41 HZ -0.19 -0.01 -0.04 -0.04 7.32 7.04 1of5B1 VAL 42 H 0.03 0.47 -0.11 -0.55 8.24 8.08 1of5B1 VAL 42 HA -0.29 -0.01 0.33 -0.75 4.13 3.41 1of5B1 VAL 42 HB -0.05 0.10 -0.01 -0.04 2.12 2.12 1of5B1 VAL 42 HG13 -0.22 -0.03 -0.06 -0.04 0.97 0.62 1of5B1 VAL 42 HG23 -0.11 0.07 0.09 -0.04 0.95 0.97 1of5B1 GLN 43 H 0.08 0.17 -0.87 -0.55 8.47 7.30 1of5B1 GLN 43 HA 0.05 0.10 0.47 -0.75 4.36 4.23 1of5B1 GLN 43 HB2 0.06 0.02 0.11 -0.04 2.15 2.29 1of5B1 GLN 43 HB3 0.09 0.29 0.10 -0.04 2.02 2.45 1of5B1 GLN 43 HG2 0.06 -0.08 0.05 -0.04 2.40 2.39 1of5B1 GLN 43 HG3 0.04 -0.00 0.09 -0.04 2.39 2.48 1of5B1 GLN 43 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1of5B1 GLN 43 HE22 0.06 -0.03 -0.03 -0.04 7.69 7.65 1of5B1 LEU 44 H 0.15 0.60 -0.37 -0.55 8.37 8.19 1of5B1 LEU 44 HA 0.05 0.12 0.73 -0.75 4.35 4.49 1of5B1 LEU 44 HB2 -0.03 0.15 0.13 -0.04 1.64 1.84 1of5B1 LEU 44 HB3 -0.08 -0.15 0.16 -0.04 1.64 1.53 1of5B1 LEU 44 HG 0.13 0.14 0.15 -0.04 1.64 2.02 1of5B1 LEU 44 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1of5B1 LEU 44 HD23 0.28 -0.00 0.04 -0.04 0.89 1.17 1of5B1 PHE 45 H 0.29 0.42 -0.25 -0.55 8.34 8.24 1of5B1 PHE 45 HA -0.07 0.20 0.97 -0.75 4.62 4.97 1of5B1 PHE 45 HB2 -0.14 0.06 0.15 -0.04 3.15 3.17 1of5B1 PHE 45 HB3 -0.11 0.03 0.08 -0.04 3.06 3.02 1of5B1 PHE 45 HD2 -0.24 0.03 -0.03 -0.04 7.28 7.00 1of5B1 PHE 45 HE2 -0.79 0.02 -0.10 -0.04 7.38 6.47 1of5B1 PHE 45 HZ -0.91 0.01 -0.07 -0.04 7.32 6.31 1of5B1 ASN 46 H 0.04 0.23 0.05 -0.55 8.53 8.30 1of5B1 ASN 46 HA 0.03 0.16 0.54 -0.75 4.76 4.74 1of5B1 ASN 46 HB2 0.01 0.01 0.13 -0.04 2.88 2.99 1of5B1 ASN 46 HB3 -0.00 0.14 0.02 -0.04 2.79 2.91 1of5B1 ASN 46 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 1of5B1 ASN 46 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1of5B1 PRO 47 HA 0.01 0.07 0.52 -0.51 4.44 4.52 1of5B1 PRO 47 HB2 0.01 0.02 0.19 -0.04 2.28 2.45 1of5B1 PRO 47 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 1of5B1 PRO 47 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1of5B1 PRO 47 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1of5B1 PRO 47 HD2 0.01 0.12 0.17 -0.04 3.68 3.93 1of5B1 PRO 47 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 1of5B1 ASN 48 H 0.03 0.37 -0.61 -0.55 8.53 7.77 1of5B1 ASN 48 HA 0.02 0.01 0.49 -0.75 4.76 4.52 1of5B1 ASN 48 HB2 0.01 0.19 -0.07 -0.04 2.88 2.98 1of5B1 ASN 48 HB3 0.01 -0.05 -0.05 -0.04 2.79 2.66 1of5B1 ASN 48 HD21 0.01 -0.04 0.01 -0.04 7.03 6.98 1of5B1 ASN 48 HD22 0.01 0.02 0.12 -0.04 7.74 7.84 1of5B1 CYS 50 H 0.03 0.20 0.19 -0.55 8.50 8.37 1of5B1 CYS 50 HA 0.05 0.35 1.29 -0.75 4.58 5.51 1of5B1 CYS 50 HB2 0.04 0.11 0.05 -0.04 2.97 3.12 1of5B1 CYS 50 HB3 0.07 -0.12 -0.03 -0.04 2.97 2.85 1of5B1 ARG 51 H 0.08 0.29 0.02 -0.55 8.46 8.29 1of5B1 ARG 51 HA 0.05 0.04 0.61 -0.75 4.34 4.29 1of5B1 ARG 51 HB2 0.04 0.17 0.08 -0.04 1.90 2.16 1of5B1 ARG 51 HB3 0.05 -0.10 0.07 -0.04 1.80 1.78 1of5B1 ARG 51 HG2 0.03 -0.07 0.04 -0.04 1.67 1.64 1of5B1 ARG 51 HG3 0.03 0.21 0.24 -0.04 1.67 2.12 1of5B1 ARG 51 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.11 1of5B1 ARG 51 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.13 1of5B1 ILE 52 H 0.09 0.30 0.17 -0.55 8.25 8.26 1of5B1 ILE 52 HA 0.15 0.18 0.98 -0.75 4.18 4.74 1of5B1 ILE 52 HB 0.03 0.12 0.06 -0.04 1.89 2.05 1of5B1 ILE 52 HG12 0.09 0.05 -0.12 -0.04 1.49 1.48 1of5B1 ILE 52 HG13 0.07 -0.17 -0.62 -0.04 1.21 0.44 1of5B1 ILE 52 HG23 -0.33 0.01 -0.21 -0.04 0.93 0.35 1of5B1 ILE 52 HD13 -0.29 -0.01 -0.25 -0.04 0.88 0.28 1of5B1 ILE 53 H 0.14 0.80 0.41 -0.55 8.25 9.06 1of5B1 ILE 53 HA 0.21 0.28 0.75 -0.75 4.18 4.68 1of5B1 ILE 53 HB 0.08 -0.07 0.06 -0.04 1.89 1.93 1of5B1 ILE 53 HG12 0.09 0.07 -0.22 -0.04 1.49 1.39 1of5B1 ILE 53 HG13 0.08 -0.08 -0.37 -0.04 1.21 0.80 1of5B1 ILE 53 HG23 0.09 -0.01 -0.35 -0.04 0.93 0.62 1of5B1 ILE 53 HD13 0.04 0.00 -0.13 -0.04 0.88 0.76 1of5B1 PHE 54 H 0.37 0.58 0.15 -0.55 8.34 8.89 1of5B1 PHE 54 HA 0.22 0.29 1.01 -0.75 4.62 5.39 1of5B1 PHE 54 HB2 -0.04 0.00 -0.08 -0.04 3.15 2.99 1of5B1 PHE 54 HB3 0.35 0.05 0.14 -0.04 3.06 3.56 1of5B1 PHE 54 HD2 0.23 -0.00 -0.00 -0.04 7.28 7.46 1of5B1 PHE 54 HE2 0.09 0.00 -0.09 -0.04 7.38 7.34 1of5B1 PHE 54 HZ 0.31 0.02 -0.07 -0.04 7.32 7.54 1of5B1 ASN 55 H -0.07 0.69 0.34 -0.55 8.53 8.94 1of5B1 ASN 55 HA -0.12 -0.04 0.44 -0.75 4.76 4.28 1of5B1 ASN 55 HB2 -0.62 0.14 -0.39 -0.04 2.88 1.98 1of5B1 ASN 55 HB3 -0.17 0.02 0.22 -0.04 2.79 2.83 1of5B1 ASN 55 HD21 -0.09 -0.00 -0.04 -0.04 7.03 6.85 1of5B1 ASN 55 HD22 -0.40 0.06 -0.06 -0.04 7.74 7.30 1of5B1 ALA 56 H 0.03 0.01 -0.42 -0.55 8.40 7.47 1of5B1 ALA 56 HA 0.04 -0.04 0.18 -0.75 4.34 3.77 1of5B1 ALA 56 HB3 0.02 0.06 0.20 -0.04 1.41 1.65 1of5B1 THR 57 H 0.16 0.40 -0.30 -0.55 8.28 7.99 1of5B1 THR 57 HA 0.06 0.27 0.92 -0.75 4.39 4.89 1of5B1 THR 57 HB 0.49 0.04 0.19 -0.04 4.32 4.99 1of5B1 THR 57 HG23 -0.14 0.03 -0.10 -0.04 1.22 0.97 1of5B1 PRO 58 HA 0.15 0.32 0.73 -0.51 4.44 5.14 1of5B1 PRO 58 HB2 -0.03 -0.03 -0.01 -0.04 2.28 2.16 1of5B1 PRO 58 HB3 0.03 0.01 0.09 -0.04 2.02 2.10 1of5B1 PRO 58 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1of5B1 PRO 58 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 1of5B1 PRO 58 HD2 -0.06 0.06 0.23 -0.04 3.68 3.87 1of5B1 PRO 58 HD3 0.01 0.38 0.41 -0.04 3.65 4.41 1of5B1 PHE 59 H 0.18 0.49 0.27 -0.55 8.34 8.73 1of5B1 PHE 59 HA 0.03 0.06 0.61 -0.75 4.62 4.57 1of5B1 PHE 59 HB2 -0.06 0.01 -0.05 -0.04 3.15 3.01 1of5B1 PHE 59 HB3 0.02 -0.06 -0.07 -0.04 3.06 2.91 1of5B1 PHE 59 HD2 0.09 -0.04 -0.27 -0.04 7.28 7.02 1of5B1 PHE 59 HE2 0.22 0.02 -0.09 -0.04 7.38 7.49 1of5B1 PHE 59 HZ 0.23 0.01 -0.05 -0.04 7.32 7.47 1of5B1 ALA 60 H 0.07 0.15 0.11 -0.55 8.40 8.18 1of5B1 ALA 60 HA 0.05 0.18 0.58 -0.75 4.34 4.40 1of5B1 ALA 60 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 1of5B1 GLN 61 H 0.09 0.07 -0.02 -0.55 8.47 8.06 1of5B1 GLN 61 HA -0.02 0.28 0.97 -0.75 4.36 4.84 1of5B1 GLN 61 HB2 0.03 -0.12 0.14 -0.04 2.15 2.16 1of5B1 GLN 61 HB3 -0.03 -0.02 0.06 -0.04 2.02 2.00 1of5B1 GLN 61 HG2 0.00 0.15 -0.15 -0.04 2.40 2.36 1of5B1 GLN 61 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.25 1of5B1 GLN 61 HE21 0.00 0.06 -0.00 -0.04 6.97 6.99 1of5B1 GLN 61 HE22 0.01 -0.02 0.00 -0.04 7.69 7.65 1of5B1 ALA 62 H -0.16 0.33 0.10 -0.55 8.40 8.13 1of5B1 ALA 62 HA -0.45 0.09 0.29 -0.75 4.34 3.51 1of5B1 ALA 62 HB3 -0.96 0.06 0.07 -0.04 1.41 0.54 1of5B1 THR 63 H -0.15 0.02 -0.38 -0.55 8.28 7.23 1of5B1 THR 63 HA -0.17 0.14 0.32 -0.75 4.39 3.92 1of5B1 THR 63 HB -0.05 -0.14 0.06 -0.04 4.32 4.15 1of5B1 THR 63 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.05 1of5B1 VAL 64 H -0.00 0.04 -0.10 -0.55 8.24 7.63 1of5B1 VAL 64 HA 0.03 0.07 0.32 -0.75 4.13 3.80 1of5B1 VAL 64 HB 0.25 0.02 0.13 -0.04 2.12 2.47 1of5B1 VAL 64 HG13 0.23 0.02 -0.07 -0.04 0.97 1.11 1of5B1 VAL 64 HG23 0.05 -0.02 0.08 -0.04 0.95 1.02 1of5B1 PHE 65 H 0.07 0.38 -0.30 -0.55 8.34 7.93 1of5B1 PHE 65 HA -0.83 0.04 0.33 -0.75 4.62 3.40 1of5B1 PHE 65 HB2 -0.79 -0.02 -0.02 -0.04 3.15 2.28 1of5B1 PHE 65 HB3 -0.54 0.04 0.09 -0.04 3.06 2.61 1of5B1 PHE 65 HD2 -1.13 0.00 -0.05 -0.04 7.28 6.06 1of5B1 PHE 65 HE2 -0.96 0.01 -0.09 -0.04 7.38 6.29 1of5B1 PHE 65 HZ -0.62 0.01 -0.09 -0.04 7.32 6.58 1of5B1 LEU 66 H -0.41 0.77 0.04 -0.55 8.37 8.23 1of5B1 LEU 66 HA -0.81 -0.01 0.38 -0.75 4.35 3.16 1of5B1 LEU 66 HB2 -0.33 0.06 0.13 -0.04 1.64 1.46 1of5B1 LEU 66 HB3 -0.26 -0.01 0.02 -0.04 1.64 1.35 1of5B1 LEU 66 HG -0.68 0.12 0.09 -0.04 1.64 1.13 1of5B1 LEU 66 HD13 -0.78 -0.01 -0.10 -0.04 0.93 -0.00 1of5B1 LEU 66 HD23 -0.83 -0.01 -0.03 -0.04 0.89 -0.02 1of5B1 GLN 67 H -0.18 0.63 -0.39 -0.55 8.47 7.99 1of5B1 GLN 67 HA -0.07 -0.00 0.39 -0.75 4.36 3.92 1of5B1 GLN 67 HB2 -0.05 -0.03 0.02 -0.04 2.15 2.05 1of5B1 GLN 67 HB3 -0.03 0.21 0.20 -0.04 2.02 2.36 1of5B1 GLN 67 HG2 -0.01 -0.08 -0.03 -0.04 2.40 2.24 1of5B1 GLN 67 HG3 -0.02 0.02 -0.17 -0.04 2.39 2.18 1of5B1 GLN 67 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1of5B1 GLN 67 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.56 1of5B1 MET 68 H -0.09 0.64 0.06 -0.55 8.47 8.53 1of5B1 MET 68 HA -0.01 -0.03 0.35 -0.75 4.52 4.08 1of5B1 MET 68 HB2 0.16 -0.03 0.14 -0.04 2.15 2.38 1of5B1 MET 68 HB3 -0.16 0.19 0.22 -0.04 2.03 2.24 1of5B1 MET 68 HG2 0.11 -0.03 0.03 -0.04 2.63 2.70 1of5B1 MET 68 HG3 0.37 -0.04 -0.01 -0.04 2.56 2.84 1of5B1 MET 68 HE3 -0.34 0.00 -0.08 -0.04 2.10 1.64 1of5B1 TRP 69 H -0.30 0.55 -0.20 -0.55 7.97 7.47 1of5B1 TRP 69 HA -0.34 -0.09 0.45 -0.75 4.62 3.89 1of5B1 TRP 69 HB2 -1.08 -0.07 0.03 -0.04 3.23 2.07 1of5B1 TRP 69 HB3 -0.57 0.09 0.21 -0.04 3.23 2.92 1of5B1 TRP 69 HD1 -0.13 0.04 -0.19 -0.04 7.22 6.89 1of5B1 TRP 69 HE1 -0.02 0.34 -0.01 -0.04 10.20 10.47 1of5B1 TRP 69 HE3 -0.79 -0.04 -0.05 -0.04 7.59 6.67 1of5B1 TRP 69 HZ2 0.12 0.15 -0.04 -0.04 7.44 7.63 1of5B1 TRP 69 HZ3 -0.25 -0.08 -0.07 -0.04 7.13 6.69 1of5B1 TRP 69 HH2 0.22 -0.07 -0.09 -0.04 7.19 7.21 1of5B1 GLN 70 H 0.08 0.62 0.11 -0.55 8.47 8.73 1of5B1 GLN 70 HA 0.05 0.07 0.34 -0.75 4.36 4.06 1of5B1 GLN 70 HB2 0.10 -0.03 0.11 -0.04 2.15 2.30 1of5B1 GLN 70 HB3 0.01 0.04 0.16 -0.04 2.02 2.18 1of5B1 GLN 70 HG2 0.01 -0.10 -0.01 -0.04 2.40 2.26 1of5B1 GLN 70 HG3 0.00 0.02 -0.17 -0.04 2.39 2.20 1of5B1 GLN 70 HE21 0.03 0.47 0.17 -0.04 6.97 7.59 1of5B1 GLN 70 HE22 0.01 -0.07 0.08 -0.04 7.69 7.66 1of5B1 ASN 71 H -0.06 0.44 -0.46 -0.55 8.53 7.89 1of5B1 ASN 71 HA -0.04 0.05 0.63 -0.75 4.76 4.64 1of5B1 ASN 71 HB2 -0.03 -0.03 0.05 -0.04 2.88 2.83 1of5B1 ASN 71 HB3 -0.04 -0.01 0.02 -0.04 2.79 2.73 1of5B1 ASN 71 HD21 -0.01 -0.08 -0.02 -0.04 7.03 6.88 1of5B1 ASN 71 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.57 1of5B1 GLN 72 H -0.14 0.54 0.08 -0.55 8.47 8.41 1of5B1 GLN 72 HA -0.07 0.15 1.15 -0.75 4.36 4.83 1of5B1 GLN 72 HB2 -0.06 0.07 0.14 -0.04 2.15 2.26 1of5B1 GLN 72 HB3 -0.03 -0.13 0.01 -0.04 2.02 1.83 1of5B1 GLN 72 HG2 -0.02 -0.03 -0.15 -0.04 2.40 2.17 1of5B1 GLN 72 HG3 0.02 -0.12 -0.01 -0.04 2.39 2.24 1of5B1 GLN 72 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.88 1of5B1 GLN 72 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.60 1of5B1 VAL 73 H -0.39 0.21 0.32 -0.55 8.24 7.83 1of5B1 VAL 73 HA -0.28 -0.10 0.39 -0.75 4.13 3.40 1of5B1 VAL 73 HB -1.67 0.16 0.04 -0.04 2.12 0.62 1of5B1 VAL 73 HG13 -0.96 0.02 0.04 -0.04 0.97 0.03 1of5B1 VAL 73 HG23 -0.85 -0.04 0.07 -0.04 0.95 0.09 1of5B1 VAL 74 H -0.13 -0.04 0.11 -0.55 8.24 7.63 1of5B1 VAL 74 HA -0.07 0.20 0.69 -0.75 4.13 4.20 1of5B1 VAL 74 HB 0.04 -0.08 0.10 -0.04 2.12 2.15 1of5B1 VAL 74 HG13 0.38 0.05 -0.01 -0.04 0.97 1.35 1of5B1 VAL 74 HG23 0.04 -0.06 0.13 -0.04 0.95 1.01 1of5B1 GLN 75 H 0.06 0.08 0.20 -0.55 8.47 8.27 1of5B1 GLN 75 HA 0.11 0.10 0.53 -0.75 4.36 4.35 1of5B1 GLN 75 HB2 0.11 0.09 0.16 -0.04 2.15 2.46 1of5B1 GLN 75 HB3 0.21 0.02 0.07 -0.04 2.02 2.27 1of5B1 GLN 75 HG2 0.03 0.03 0.07 -0.04 2.40 2.49 1of5B1 GLN 75 HG3 0.00 -0.05 0.14 -0.04 2.39 2.44 1of5B1 GLN 75 HE21 -0.11 -0.04 0.04 -0.04 6.97 6.82 1of5B1 GLN 75 HE22 -0.06 -0.00 0.07 -0.04 7.69 7.66 1of5B1 THR 76 H 0.19 0.25 0.26 -0.55 8.28 8.43 1of5B1 THR 76 HA -0.24 0.39 1.12 -0.75 4.39 4.90 1of5B1 THR 76 HB -0.35 -0.16 0.01 -0.04 4.32 3.78 1of5B1 THR 76 HG23 0.04 0.05 -0.18 -0.04 1.22 1.08 1of5B1 GLN 77 H -0.60 0.21 0.16 -0.55 8.47 7.70 1of5B1 GLN 77 HA -0.29 0.15 0.75 -0.75 4.36 4.21 1of5B1 GLN 77 HB2 -1.70 0.10 -0.19 -0.04 2.15 0.32 1of5B1 GLN 77 HB3 -1.03 -0.14 0.12 -0.04 2.02 0.93 1of5B1 GLN 77 HG2 -0.36 -0.04 -0.18 -0.04 2.40 1.78 1of5B1 GLN 77 HG3 -0.36 0.05 -0.02 -0.04 2.39 2.02 1of5B1 GLN 77 HE21 -0.53 -0.01 -0.05 -0.04 6.97 6.34 1of5B1 GLN 77 HE22 -0.52 0.06 -0.05 -0.04 7.69 7.13 1of5B1 HIS 78 H -0.00 0.21 0.08 -0.55 8.41 8.15 1of5B1 HIS 78 HA -0.10 0.35 1.05 -0.75 4.63 5.17 1of5B1 HIS 78 HB2 -0.03 0.04 0.04 -0.04 3.26 3.27 1of5B1 HIS 78 HB3 -0.03 -0.06 -0.05 -0.04 3.20 3.02 1of5B1 HIS 78 HD2 0.07 -0.03 -0.14 -0.04 6.97 6.83 1of5B1 HIS 78 HE1 0.42 0.10 -0.16 -0.04 7.75 8.06 1of5B1 ALA 79 H -0.04 0.27 0.26 -0.55 8.40 8.35 1of5B1 ALA 79 HA -0.03 0.11 0.90 -0.75 4.34 4.57 1of5B1 ALA 79 HB3 -0.14 0.02 -0.02 -0.04 1.41 1.23 1of5B1 LEU 80 H -0.02 0.11 0.12 -0.55 8.37 8.04 1of5B1 LEU 80 HA -0.03 0.14 0.53 -0.75 4.35 4.24 1of5B1 LEU 80 HB2 -0.01 0.01 0.15 -0.04 1.64 1.76 1of5B1 LEU 80 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.61 1of5B1 LEU 80 HG -0.01 -0.16 0.00 -0.04 1.64 1.44 1of5B1 LEU 80 HD13 -0.02 0.03 0.02 -0.04 0.93 0.92 1of5B1 LEU 80 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1of5B1 THR 81 H -0.02 0.40 0.40 -0.55 8.28 8.51 1of5B1 THR 81 HA -0.02 0.09 0.58 -0.75 4.39 4.29 1of5B1 THR 81 HB -0.01 -0.06 0.15 -0.04 4.32 4.35 1of5B1 THR 81 HG23 -0.07 0.09 -0.26 -0.04 1.22 0.94 1of5B1 GLY 82 H -0.01 0.06 0.11 -0.55 8.43 8.05 1of5B1 GLY 82 HA2 0.00 -0.01 0.40 -0.51 4.01 3.90 1of5B1 GLY 82 HA3 -0.00 0.16 0.62 -0.51 4.01 4.28 1of5B1 VAL 83 H 0.02 0.19 0.09 -0.55 8.24 7.99 1of5B1 VAL 83 HA 0.01 0.24 0.86 -0.75 4.13 4.49 1of5B1 VAL 83 HB 0.06 -0.03 0.17 -0.04 2.12 2.27 1of5B1 VAL 83 HG13 0.05 0.00 -0.11 -0.04 0.97 0.87 1of5B1 VAL 83 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.71 1of5B1 ASP 84 H 0.01 0.53 0.24 -0.55 8.40 8.62 1of5B1 ASP 84 HA 0.02 0.20 0.95 -0.75 4.63 5.04 1of5B1 ASP 84 HB2 -0.04 0.09 0.17 -0.04 2.71 2.88 1of5B1 ASP 84 HB3 -0.12 0.00 0.05 -0.04 2.70 2.60 1of5B1 TYR 85 H -0.15 0.28 0.25 -0.55 8.29 8.12 1of5B1 TYR 85 HA -0.11 0.31 0.69 -0.75 4.56 4.70 1of5B1 TYR 85 HB2 0.01 0.03 -0.03 -0.04 3.06 3.03 1of5B1 TYR 85 HB3 0.00 0.10 -0.30 -0.04 2.98 2.74 1of5B1 TYR 85 HD2 0.09 0.01 -0.37 -0.04 7.15 6.84 1of5B1 TYR 85 HE2 0.16 -0.03 -0.11 -0.04 6.85 6.83 1of5B1 HIS 86 H 0.20 0.50 0.38 -0.55 8.41 8.95 1of5B1 HIS 86 HA -0.04 0.15 0.87 -0.75 4.63 4.85 1of5B1 HIS 86 HB2 0.04 -0.02 0.09 -0.04 3.26 3.33 1of5B1 HIS 86 HB3 0.02 0.06 -0.04 -0.04 3.20 3.19 1of5B1 HIS 86 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.89 1of5B1 HIS 86 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65 1of5B1 ALA 87 H 0.17 0.23 0.15 -0.55 8.40 8.40 1of5B1 ALA 87 HA 0.18 0.11 0.95 -0.75 4.34 4.83 1of5B1 ALA 87 HB3 0.22 0.01 0.06 -0.04 1.41 1.65 1of5B1 ILE 88 H 0.08 0.37 0.30 -0.55 8.25 8.45 1of5B1 ILE 88 HA 0.04 0.20 0.82 -0.75 4.18 4.49 1of5B1 ILE 88 HB 0.04 -0.02 0.12 -0.04 1.89 2.00 1of5B1 ILE 88 HG12 0.07 0.03 -0.10 -0.04 1.49 1.45 1of5B1 ILE 88 HG13 0.09 -0.01 -0.10 -0.04 1.21 1.15 1of5B1 ILE 88 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1of5B1 ILE 88 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 1of5B1 PRO 89 HA 0.02 -0.02 0.47 -0.51 4.44 4.40 1of5B1 PRO 89 HB2 0.01 0.02 0.20 -0.04 2.28 2.47 1of5B1 PRO 89 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1of5B1 PRO 89 HG2 -0.00 0.04 0.14 -0.04 2.03 2.17 1of5B1 PRO 89 HG3 0.01 0.05 0.12 -0.04 2.03 2.16 1of5B1 PRO 89 HD2 0.01 0.06 0.34 -0.04 3.68 4.06 1of5B1 PRO 89 HD3 0.03 0.78 0.51 -0.04 3.65 4.93 1of5B1 GLY 90 H 0.02 0.14 0.16 -0.55 8.43 8.21 1of5B1 GLY 90 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1of5B1 GLY 90 HA3 0.01 0.21 0.78 -0.51 4.01 4.50 1of5B1 SER 91 H 0.02 0.19 -0.73 -0.55 8.46 7.40 1of5B1 SER 91 HA 0.01 0.07 0.30 -0.75 4.49 4.12 1of5B1 SER 91 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 1of5B1 SER 91 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.86 1of5B1 GLY 92 H 0.02 0.17 -0.04 -0.55 8.43 8.03 1of5B1 GLY 92 HA2 0.02 -0.06 0.28 -0.51 4.01 3.74 1of5B1 GLY 92 HA3 0.01 0.21 0.68 -0.51 4.01 4.39 1of5B1 THR 93 H 0.02 0.24 0.12 -0.55 8.28 8.11 1of5B1 THR 93 HA -0.03 -0.02 0.84 -0.75 4.39 4.42 1of5B1 THR 93 HB -0.03 0.14 0.12 -0.04 4.32 4.51 1of5B1 THR 93 HG23 -0.03 -0.02 -0.30 -0.04 1.22 0.83 1of5B1 LEU 94 H -0.04 0.85 0.46 -0.55 8.37 9.09 1of5B1 LEU 94 HA 0.09 0.05 1.11 -0.75 4.35 4.85 1of5B1 LEU 94 HB2 0.19 0.06 -0.03 -0.04 1.64 1.83 1of5B1 LEU 94 HB3 0.08 -0.07 -0.16 -0.04 1.64 1.45 1of5B1 LEU 94 HG -0.12 -0.02 -0.03 -0.04 1.64 1.42 1of5B1 LEU 94 HD13 -0.18 -0.00 -0.29 -0.04 0.93 0.42 1of5B1 LEU 94 HD23 -0.41 -0.01 -0.23 -0.04 0.89 0.20 1of5B1 ILE 95 H 0.13 0.57 0.44 -0.55 8.25 8.83 1of5B1 ILE 95 HA 0.00 0.42 1.30 -0.75 4.18 5.15 1of5B1 ILE 95 HB 0.03 -0.02 -0.05 -0.04 1.89 1.81 1of5B1 ILE 95 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.31 1of5B1 ILE 95 HG13 -0.01 0.05 -0.02 -0.04 1.21 1.19 1of5B1 ILE 95 HG23 0.04 -0.00 0.07 -0.04 0.93 1.00 1of5B1 ILE 95 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1of5B1 CYS 96 H -0.01 0.62 0.44 -0.55 8.50 9.00 1of5B1 CYS 96 HA 0.07 0.30 1.20 -0.75 4.58 5.39 1of5B1 CYS 96 HB2 -0.03 -0.05 0.12 -0.04 2.97 2.97 1of5B1 CYS 96 HB3 0.00 0.06 0.03 -0.04 2.97 3.03 1of5B1 ASN 97 H -0.01 0.59 0.18 -0.55 8.53 8.75 1of5B1 ASN 97 HA -0.05 0.17 0.93 -0.75 4.76 5.05 1of5B1 ASN 97 HB2 -0.07 -0.02 -0.04 -0.04 2.88 2.71 1of5B1 ASN 97 HB3 -0.05 -0.12 0.21 -0.04 2.79 2.78 1of5B1 ASN 97 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.92 1of5B1 ASN 97 HD22 -0.04 -0.06 -0.02 -0.04 7.74 7.57 1of5B1 VAL 98 H -0.07 0.96 0.30 -0.55 8.24 8.88 1of5B1 VAL 98 HA -0.03 0.23 1.03 -0.75 4.13 4.60 1of5B1 VAL 98 HB -0.09 0.15 0.13 -0.04 2.12 2.28 1of5B1 VAL 98 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.75 1of5B1 VAL 98 HG23 -0.04 -0.04 -0.08 -0.04 0.95 0.75 1of5B1 ASN 99 H -0.04 0.45 0.37 -0.55 8.53 8.76 1of5B1 ASN 99 HA -0.06 0.28 0.97 -0.75 4.76 5.19 1of5B1 ASN 99 HB2 -0.02 -0.06 -0.05 -0.04 2.88 2.71 1of5B1 ASN 99 HB3 -0.01 0.05 0.01 -0.04 2.79 2.80 1of5B1 ASN 99 HD21 -0.02 -0.02 -0.25 -0.04 7.03 6.69 1of5B1 ASN 99 HD22 -0.02 -0.01 -0.23 -0.04 7.74 7.44 1of5B1 CYS 100 H -0.07 0.65 0.39 -0.55 8.50 8.92 1of5B1 CYS 100 HA -0.05 0.37 0.89 -0.75 4.58 5.03 1of5B1 CYS 100 HB2 0.02 -0.04 -0.11 -0.04 2.97 2.80 1of5B1 CYS 100 HB3 0.05 -0.03 0.12 -0.04 2.97 3.07 1of5B1 LYS 101 H -0.13 0.27 0.39 -0.55 8.42 8.40 1of5B1 LYS 101 HA -0.12 0.60 1.04 -0.75 4.32 5.08 1of5B1 LYS 101 HB2 -0.58 -0.01 0.08 -0.04 1.87 1.32 1of5B1 LYS 101 HB3 -0.49 -0.06 0.09 -0.04 1.79 1.29 1of5B1 LYS 101 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1of5B1 LYS 101 HG3 -0.11 -0.04 -0.27 -0.04 1.46 1.00 1of5B1 LYS 101 HD2 -0.20 -0.02 -0.06 -0.04 1.69 1.36 1of5B1 LYS 101 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1of5B1 LYS 101 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.75 1of5B1 LYS 101 HE3 -0.15 0.04 -0.06 -0.04 2.99 2.77 1of5B1 VAL 102 H 0.12 -0.00 0.44 -0.55 8.24 8.25 1of5B1 VAL 102 HA -0.23 0.48 0.98 -0.75 4.13 4.61 1of5B1 VAL 102 HB -0.24 -0.02 -0.13 -0.04 2.12 1.68 1of5B1 VAL 102 HG13 -0.88 0.01 -0.07 -0.04 0.97 -0.01 1of5B1 VAL 102 HG23 0.05 0.03 -0.43 -0.04 0.95 0.56 1of5B1 ARG 103 H -0.39 0.29 0.34 -0.55 8.46 8.15 1of5B1 ARG 103 HA 0.28 0.37 0.90 -0.75 4.34 5.13 1of5B1 ARG 103 HB2 -0.61 -0.01 -0.03 -0.04 1.90 1.21 1of5B1 ARG 103 HB3 0.12 -0.07 0.10 -0.04 1.80 1.91 1of5B1 ARG 103 HG2 0.04 0.10 -0.24 -0.04 1.67 1.53 1of5B1 ARG 103 HG3 0.06 -0.00 -0.08 -0.04 1.67 1.60 1of5B1 ARG 103 HD2 -0.24 -0.06 -0.10 -0.04 3.22 2.79 1of5B1 ARG 103 HD3 -0.65 -0.02 -0.06 -0.04 3.22 2.44 1of5B1 PHE 104 H 0.49 -0.10 0.22 -0.55 8.34 8.40 1of5B1 PHE 104 HA 0.29 0.58 1.22 -0.75 4.62 5.95 1of5B1 PHE 104 HB2 0.06 -0.08 0.06 -0.04 3.15 3.15 1of5B1 PHE 104 HB3 0.04 0.03 0.06 -0.04 3.06 3.15 1of5B1 PHE 104 HD2 -0.10 -0.01 -0.13 -0.04 7.28 7.00 1of5B1 PHE 104 HE2 -0.46 -0.00 -0.15 -0.04 7.38 6.73 1of5B1 PHE 104 HZ -0.15 -0.04 -0.14 -0.04 7.32 6.95 1of5B1 ASP 105 H 0.47 -0.30 0.21 -0.55 8.40 8.23 1of5B1 ASP 105 HA -0.10 0.22 0.39 -0.75 4.63 4.38 1of5B1 ASP 105 HB2 0.11 -0.08 -0.04 -0.04 2.71 2.67 1of5B1 ASP 105 HB3 -0.00 0.02 0.13 -0.04 2.70 2.80 1of5B1 TRP 141 HA 0.04 -0.30 0.40 -0.75 4.62 4.00 1of5B1 TRP 141 HB2 -0.01 0.01 0.10 -0.04 3.23 3.28 1of5B1 TRP 141 HB3 -0.01 0.07 -0.02 -0.04 3.23 3.23 1of5B1 TRP 141 HD1 0.00 -0.02 -0.02 -0.04 7.22 7.15 1of5B1 TRP 141 HE1 0.01 -0.00 -0.06 -0.04 10.20 10.11 1of5B1 TRP 141 HE3 0.02 -0.34 -0.35 -0.04 7.59 6.89 1of5B1 TRP 141 HZ2 0.00 0.01 -0.10 -0.04 7.44 7.32 1of5B1 TRP 141 HZ3 -0.04 0.34 -0.62 -0.04 7.13 6.77 1of5B1 TRP 141 HH2 -0.02 0.10 -0.30 -0.04 7.19 6.94 1of5B1 GLY 142 H 0.40 -0.33 0.25 -0.55 8.43 8.21 1of5B1 GLY 142 HA2 0.14 0.22 0.74 -0.51 4.01 4.61 1of5B1 GLY 142 HA3 0.23 -0.02 0.45 -0.51 4.01 4.16 1of5B1 PRO 143 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1of5B1 PRO 143 HB2 -0.10 0.05 0.04 -0.04 2.28 2.23 1of5B1 PRO 143 HB3 -0.04 -0.02 0.19 -0.04 2.02 2.10 1of5B1 PRO 143 HG2 0.02 0.05 0.10 -0.04 2.03 2.17 1of5B1 PRO 143 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 1of5B1 PRO 143 HD2 0.23 0.08 0.20 -0.04 3.68 4.16 1of5B1 PRO 143 HD3 0.11 0.12 0.24 -0.04 3.65 4.09 1of5B1 TYR 144 H 0.09 0.07 0.19 -0.55 8.29 8.09 1of5B1 TYR 144 HA 0.19 0.40 0.87 -0.75 4.56 5.27 1of5B1 TYR 144 HB2 0.06 -0.07 0.12 -0.04 3.06 3.13 1of5B1 TYR 144 HB3 0.10 0.00 -0.04 -0.04 2.98 2.99 1of5B1 TYR 144 HD2 0.03 0.05 -0.16 -0.04 7.15 7.03 1of5B1 TYR 144 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.63 1of5B1 PHE 145 H 0.49 0.18 0.45 -0.55 8.34 8.91 1of5B1 PHE 145 HA 0.04 0.14 1.00 -0.75 4.62 5.05 1of5B1 PHE 145 HB2 0.19 -0.05 0.06 -0.04 3.15 3.30 1of5B1 PHE 145 HB3 0.02 0.13 0.14 -0.04 3.06 3.31 1of5B1 PHE 145 HD2 0.18 0.17 -0.05 -0.04 7.28 7.54 1of5B1 PHE 145 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.37 1of5B1 PHE 145 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.22 1of5B1 GLY 146 H -0.72 0.80 0.30 -0.55 8.43 8.27 1of5B1 GLY 146 HA2 -0.56 0.32 1.02 -0.51 4.01 4.29 1of5B1 GLY 146 HA3 -1.98 -0.06 0.40 -0.51 4.01 1.86 1of5B1 ILE 147 H -0.18 0.84 0.35 -0.55 8.25 8.71 1of5B1 ILE 147 HA -0.19 0.13 1.06 -0.75 4.18 4.43 1of5B1 ILE 147 HB -0.08 -0.01 -0.15 -0.04 1.89 1.62 1of5B1 ILE 147 HG12 0.04 0.02 -0.23 -0.04 1.49 1.29 1of5B1 ILE 147 HG13 -0.31 -0.03 -0.25 -0.04 1.21 0.58 1of5B1 ILE 147 HG23 -0.48 -0.01 -0.40 -0.04 0.93 0.00 1of5B1 ILE 147 HD13 0.07 0.07 -0.53 -0.04 0.88 0.44 1of5B1 SER 148 H -0.20 0.79 0.38 -0.55 8.46 8.89 1of5B1 SER 148 HA -0.11 0.26 1.00 -0.75 4.49 4.89 1of5B1 SER 148 HB2 -0.06 -0.04 0.04 -0.04 3.95 3.85 1of5B1 SER 148 HB3 -0.09 -0.01 0.13 -0.04 3.93 3.92 1of5B1 LEU 149 H -0.12 0.72 0.24 -0.55 8.37 8.66 1of5B1 LEU 149 HA -0.20 0.44 1.16 -0.75 4.35 5.01 1of5B1 LEU 149 HB2 -0.29 -0.02 -0.23 -0.04 1.64 1.07 1of5B1 LEU 149 HB3 -0.16 -0.08 -0.07 -0.04 1.64 1.28 1of5B1 LEU 149 HG -0.20 -0.06 -0.51 -0.04 1.64 0.83 1of5B1 LEU 149 HD13 -0.53 0.05 -0.19 -0.04 0.93 0.23 1of5B1 LEU 149 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.56 1of5B1 GLN 150 H -0.14 0.54 0.36 -0.55 8.47 8.69 1of5B1 GLN 150 HA -0.08 0.46 1.10 -0.75 4.36 5.09 1of5B1 GLN 150 HB2 -0.06 -0.08 0.14 -0.04 2.15 2.11 1of5B1 GLN 150 HB3 -0.05 -0.00 0.07 -0.04 2.02 2.00 1of5B1 GLN 150 HG2 -0.04 -0.02 -0.02 -0.04 2.40 2.29 1of5B1 GLN 150 HG3 -0.05 0.03 0.02 -0.04 2.39 2.35 1of5B1 GLN 150 HE21 -0.07 0.00 -0.18 -0.04 6.97 6.68 1of5B1 GLN 150 HE22 -0.06 0.01 -0.12 -0.04 7.69 7.48 1of5B1 LEU 151 H -0.05 0.41 0.38 -0.55 8.37 8.56 1of5B1 LEU 151 HA -0.04 0.32 0.76 -0.75 4.35 4.64 1of5B1 LEU 151 HB2 -0.05 -0.13 0.06 -0.04 1.64 1.48 1of5B1 LEU 151 HB3 -0.04 0.08 0.03 -0.04 1.64 1.67 1of5B1 LEU 151 HG -0.13 -0.05 -0.53 -0.04 1.64 0.89 1of5B1 LEU 151 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1of5B1 LEU 151 HD23 -0.05 0.03 0.04 -0.04 0.89 0.86 1of5B1 ILE 152 H -0.01 0.26 0.38 -0.55 8.25 8.34 1of5B1 ILE 152 HA -0.02 0.31 1.15 -0.75 4.18 4.87 1of5B1 ILE 152 HB -0.01 -0.12 0.17 -0.04 1.89 1.89 1of5B1 ILE 152 HG12 -0.00 0.05 -0.06 -0.04 1.49 1.44 1of5B1 ILE 152 HG13 -0.00 -0.11 -0.10 -0.04 1.21 0.96 1of5B1 ILE 152 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.84 1of5B1 ILE 152 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 1of5B1 ILE 153 H -0.06 0.68 0.39 -0.55 8.25 8.72 1of5B1 ILE 153 HA -0.10 0.59 1.20 -0.75 4.18 5.12 1of5B1 ILE 153 HB -0.18 -0.08 -0.06 -0.04 1.89 1.53 1of5B1 ILE 153 HG12 -0.00 0.08 -0.20 -0.04 1.49 1.33 1of5B1 ILE 153 HG13 -0.05 -0.20 -0.73 -0.04 1.21 0.19 1of5B1 ILE 153 HG23 -0.23 0.04 -0.03 -0.04 0.93 0.67 1of5B1 ILE 153 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.70 1of5B1 ASP 154 H -0.16 0.32 0.31 -0.55 8.40 8.32 1of5B1 ASP 154 HA -0.09 0.15 0.76 -0.75 4.63 4.70 1of5B1 ASP 154 HB2 -0.14 -0.01 0.13 -0.04 2.71 2.65 1of5B1 ASP 154 HB3 -0.08 -0.06 0.14 -0.04 2.70 2.66 1of5B1 ASP 155 H -0.06 0.53 0.25 -0.55 8.40 8.58 1of5B1 ASP 155 HA -0.09 0.03 0.33 -0.75 4.63 4.15 1of5B1 ASP 155 HB2 0.01 0.05 0.13 -0.04 2.71 2.85 1of5B1 ASP 155 HB3 0.07 -0.00 -0.08 -0.04 2.70 2.65 1of5B1 ARG 156 H -0.05 0.16 -0.12 -0.55 8.46 7.90 1of5B1 ARG 156 HA -0.00 0.02 0.28 -0.75 4.34 3.88 1of5B1 ARG 156 HB2 -0.07 0.18 -0.13 -0.04 1.90 1.84 1of5B1 ARG 156 HB3 -0.02 0.01 0.03 -0.04 1.80 1.79 1of5B1 ARG 156 HG2 -0.03 -0.05 0.09 -0.04 1.67 1.64 1of5B1 ARG 156 HG3 -0.07 -0.04 -0.01 -0.04 1.67 1.51 1of5B1 ARG 156 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 1of5B1 ARG 156 HD3 -0.03 0.03 0.03 -0.04 3.22 3.21 1of5B1 ILE 157 H -0.26 0.30 -0.60 -0.55 8.25 7.14 1of5B1 ILE 157 HA -0.15 0.18 0.25 -0.75 4.18 3.71 1of5B1 ILE 157 HB -0.94 -0.06 -0.06 -0.04 1.89 0.78 1of5B1 ILE 157 HG12 -0.67 -0.01 -0.04 -0.04 1.49 0.74 1of5B1 ILE 157 HG13 -0.58 0.04 0.11 -0.04 1.21 0.74 1of5B1 ILE 157 HG23 -0.77 0.01 0.03 -0.04 0.93 0.16 1of5B1 ILE 157 HD13 -1.02 -0.03 -0.25 -0.04 0.88 -0.45 1of5B1 PHE 158 H -0.18 0.87 0.07 -0.55 8.34 8.55 1of5B1 PHE 158 HA -0.04 0.00 0.40 -0.75 4.62 4.23 1of5B1 PHE 158 HB2 -0.04 0.13 0.07 -0.04 3.15 3.27 1of5B1 PHE 158 HB3 -0.02 -0.05 -0.01 -0.04 3.06 2.94 1of5B1 PHE 158 HD2 -0.04 -0.00 0.02 -0.04 7.28 7.21 1of5B1 PHE 158 HE2 -0.06 0.07 -0.01 -0.04 7.38 7.33 1of5B1 PHE 158 HZ -0.37 -0.01 -0.12 -0.04 7.32 6.77 1of5B1 ARG 159 H 0.08 0.34 -0.63 -0.55 8.46 7.69 1of5B1 ARG 159 HA 0.07 0.10 0.68 -0.75 4.34 4.44 1of5B1 ARG 159 HB2 0.06 -0.09 -0.02 -0.04 1.90 1.81 1of5B1 ARG 159 HB3 0.04 0.07 0.14 -0.04 1.80 2.01 1of5B1 ARG 159 HG2 0.02 -0.04 0.05 -0.04 1.67 1.66 1of5B1 ARG 159 HG3 0.03 0.02 0.15 -0.04 1.67 1.83 1of5B1 ARG 159 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.16 1of5B1 ARG 159 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1of5B1 ASN 160 H 0.13 0.37 -0.64 -0.55 8.53 7.84 1of5B1 ASN 160 HA 0.22 0.11 0.28 -0.75 4.76 4.61 1of5B1 ASN 160 HB2 0.02 -0.04 -0.18 -0.04 2.88 2.64 1of5B1 ASN 160 HB3 -0.01 0.07 -0.02 -0.04 2.79 2.80 1of5B1 ASN 160 HD21 -0.30 -0.04 0.06 -0.04 7.03 6.71 1of5B1 ASN 160 HD22 -0.18 -0.01 0.28 -0.04 7.74 7.79 1of5B1 ASP 161 H 0.08 0.54 -0.48 -0.55 8.40 7.99 1of5B1 ASP 161 HA 0.08 0.07 0.71 -0.75 4.63 4.74 1of5B1 ASP 161 HB2 0.03 0.09 -0.02 -0.04 2.71 2.76 1of5B1 ASP 161 HB3 0.00 -0.16 -0.17 -0.04 2.70 2.34 1of5B1 PHE 162 H 0.21 0.16 0.12 -0.55 8.34 8.27 1of5B1 PHE 162 HA -0.21 0.20 0.83 -0.75 4.62 4.69 1of5B1 PHE 162 HB2 -0.03 0.02 0.02 -0.04 3.15 3.13 1of5B1 PHE 162 HB3 0.00 -0.00 0.05 -0.04 3.06 3.07 1of5B1 PHE 162 HD2 -0.01 -0.12 -0.66 -0.04 7.28 6.45 1of5B1 PHE 162 HE2 0.02 0.04 -0.07 -0.04 7.38 7.33 1of5B1 PHE 162 HZ -0.06 -0.00 -0.04 -0.04 7.32 7.18 1of5B1 ASN 163 H 0.07 0.01 -0.07 -0.55 8.53 8.00 1of5B1 ASN 163 HA 0.06 0.16 0.51 -0.75 4.76 4.75 1of5B1 ASN 163 HB2 0.03 -0.06 0.12 -0.04 2.88 2.93 1of5B1 ASN 163 HB3 0.03 0.07 -0.00 -0.04 2.79 2.84 1of5B1 ASN 163 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1of5B1 ASN 163 HD22 0.03 -0.01 0.04 -0.04 7.74 7.75 1of5B1 GLY 164 H 0.03 0.63 0.50 -0.55 8.43 9.05 1of5B1 GLY 164 HA2 -0.01 -0.10 -0.69 -0.51 4.01 2.71 1of5B1 GLY 164 HA3 0.01 -0.02 0.03 -0.51 4.01 3.52 1of5B1 VAL 165 H -0.10 0.40 0.16 -0.55 8.24 8.16 1of5B1 VAL 165 HA -0.10 0.19 0.91 -0.75 4.13 4.37 1of5B1 VAL 165 HB -0.24 -0.30 0.19 -0.04 2.12 1.73 1of5B1 VAL 165 HG13 -0.18 0.03 -0.28 -0.04 0.97 0.50 1of5B1 VAL 165 HG23 -0.30 0.05 -0.01 -0.04 0.95 0.65 1of5B1 ILE 166 H -0.22 0.70 0.37 -0.55 8.25 8.55 1of5B1 ILE 166 HA -0.15 0.21 0.98 -0.75 4.18 4.47 1of5B1 ILE 166 HB -1.20 -0.03 0.09 -0.04 1.89 0.71 1of5B1 ILE 166 HG12 -0.15 -0.02 -0.02 -0.04 1.49 1.26 1of5B1 ILE 166 HG13 -0.23 0.04 0.10 -0.04 1.21 1.08 1of5B1 ILE 166 HG23 -0.29 -0.02 -0.05 -0.04 0.93 0.53 1of5B1 ILE 166 HD13 -0.62 -0.01 -0.04 -0.04 0.88 0.17 1of5B1 SER 167 H -0.05 0.48 0.41 -0.55 8.46 8.75 1of5B1 SER 167 HA 0.02 0.17 0.91 -0.75 4.49 4.84 1of5B1 SER 167 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1of5B1 SER 167 HB3 -0.00 0.07 0.03 -0.04 3.93 3.98 1of5B1 GLY 168 H -0.00 0.19 0.38 -0.55 8.43 8.45 1of5B1 GLY 168 HA2 0.06 0.33 1.02 -0.51 4.01 4.91 1of5B1 GLY 168 HA3 0.02 -0.09 0.40 -0.51 4.01 3.84 1of5B1 PHE 169 H 0.14 0.41 0.17 -0.55 8.34 8.50 1of5B1 PHE 169 HA -0.01 0.24 0.94 -0.75 4.62 5.04 1of5B1 PHE 169 HB2 0.08 0.00 -0.19 -0.04 3.15 3.00 1of5B1 PHE 169 HB3 -0.06 -0.10 0.29 -0.04 3.06 3.14 1of5B1 PHE 169 HD2 -0.19 0.00 0.01 -0.04 7.28 7.06 1of5B1 PHE 169 HE2 -0.15 0.00 -0.07 -0.04 7.38 7.12 1of5B1 PHE 169 HZ -0.08 0.02 -0.09 -0.04 7.32 7.13 1of5B1 ASN 170 H -0.16 0.66 0.17 -0.55 8.53 8.66 1of5B1 ASN 170 HA 0.00 0.16 1.07 -0.75 4.76 5.24 1of5B1 ASN 170 HB2 -0.02 -0.03 0.00 -0.04 2.88 2.80 1of5B1 ASN 170 HB3 -0.06 -0.10 0.24 -0.04 2.79 2.82 1of5B1 ASN 170 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.90 1of5B1 ASN 170 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.61 1of5B1 TYR 171 H 0.07 0.73 0.24 -0.55 8.29 8.78 1of5B1 TYR 171 HA -0.16 0.21 0.95 -0.75 4.56 4.81 1of5B1 TYR 171 HB2 -0.46 -0.00 -0.01 -0.04 3.06 2.54 1of5B1 TYR 171 HB3 0.30 0.00 0.28 -0.04 2.98 3.52 1of5B1 TYR 171 HD2 -0.00 -0.08 -0.22 -0.04 7.15 6.81 1of5B1 TYR 171 HE2 0.24 0.00 -0.15 -0.04 6.85 6.90 1of5B1 ASN 172 H -0.27 0.76 0.32 -0.55 8.53 8.79 1of5B1 ASN 172 HA -0.04 0.01 0.94 -0.75 4.76 4.92 1of5B1 ASN 172 HB2 -0.07 0.03 -0.03 -0.04 2.88 2.78 1of5B1 ASN 172 HB3 -0.04 0.12 -0.11 -0.04 2.79 2.72 1of5B1 ASN 172 HD21 0.01 -0.04 -0.25 -0.04 7.03 6.71 1of5B1 ASN 172 HD22 -0.03 0.06 -0.28 -0.04 7.74 7.44 1of5B1 MET 173 H -0.05 0.13 0.16 -0.55 8.47 8.17 1of5B1 MET 173 HA -0.08 0.15 0.77 -0.75 4.52 4.61 1of5B1 MET 173 HB2 0.07 -0.01 0.07 -0.04 2.15 2.23 1of5B1 MET 173 HB3 0.02 -0.02 0.16 -0.04 2.03 2.14 1of5B1 MET 173 HG2 0.06 -0.05 -0.31 -0.04 2.63 2.30 1of5B1 MET 173 HG3 0.09 0.10 0.02 -0.04 2.56 2.73 1of5B1 MET 173 HE3 -0.08 -0.00 -0.07 -0.04 2.10 1.90 1of5B1 VAL 174 H -0.11 0.44 0.31 -0.55 8.24 8.33 1of5B1 VAL 174 HA 0.02 0.16 0.81 -0.75 4.13 4.37 1of5B1 VAL 174 HB 0.10 -0.02 -0.01 -0.04 2.12 2.15 1of5B1 VAL 174 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 1of5B1 VAL 174 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 1of5B1 TYR 175 H -0.20 0.34 0.29 -0.55 8.29 8.17 1of5B1 TYR 175 HA 0.04 0.19 0.62 -0.75 4.56 4.65 1of5B1 TYR 175 HB2 0.00 0.04 0.15 -0.04 3.06 3.21 1of5B1 TYR 175 HB3 0.01 0.08 -0.20 -0.04 2.98 2.83 1of5B1 TYR 175 HD2 -0.01 0.07 -0.26 -0.04 7.15 6.91 1of5B1 TYR 175 HE2 0.00 0.05 -0.15 -0.04 6.85 6.71 1of5B1 LYS 176 H 0.18 0.25 0.18 -0.55 8.42 8.47 1of5B1 LYS 176 HA -0.21 0.15 0.87 -0.75 4.32 4.37 1of5B1 LYS 176 HB2 -0.21 0.10 0.08 -0.04 1.87 1.79 1of5B1 LYS 176 HB3 0.28 0.03 0.01 -0.04 1.79 2.07 1of5B1 LYS 176 HG2 0.12 -0.09 -0.15 -0.04 1.46 1.30 1of5B1 LYS 176 HG3 0.05 0.04 -0.06 -0.04 1.46 1.45 1of5B1 LYS 176 HD2 0.13 0.04 -0.04 -0.04 1.69 1.77 1of5B1 LYS 176 HD3 0.23 0.00 -0.08 -0.04 1.68 1.79 1of5B1 LYS 176 HE2 0.07 0.00 -0.04 -0.04 2.99 2.99 1of5B1 LYS 176 HE3 0.08 -0.00 -0.07 -0.04 2.99 2.96 1of5B1 PRO 177 HA -0.09 -0.05 0.46 -0.51 4.44 4.25 1of5B1 PRO 177 HB2 -0.15 0.03 0.15 -0.04 2.28 2.27 1of5B1 PRO 177 HB3 -0.11 0.01 0.10 -0.04 2.02 1.98 1of5B1 PRO 177 HG2 -0.46 0.03 0.05 -0.04 2.03 1.60 1of5B1 PRO 177 HG3 -0.39 0.03 0.06 -0.04 2.03 1.69 1of5B1 PRO 177 HD2 -0.91 0.09 0.15 -0.04 3.68 2.97 1of5B1 PRO 177 HD3 -1.70 0.19 0.13 -0.04 3.65 2.22 1of5B1 GLU 178 H -0.03 0.08 0.14 -0.55 8.60 8.24 1of5B1 GLU 178 HA -0.03 0.03 0.24 -0.75 4.29 3.78 1of5B1 GLU 178 HB2 -0.02 0.07 0.02 -0.04 2.09 2.12 1of5B1 GLU 178 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 1of5B1 GLU 178 HG2 -0.03 -0.10 -0.13 -0.04 2.34 2.04 1of5B1 GLU 178 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.28