============================================================================= 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. TRP 10 1.040 7.530 37.617 21.065 -99.200 -91.000 TRP6 10 1.020 8.607 35.958 19.762 -99.200 -91.000 PHE 18 1.000 18.576 35.406 28.075 -99.200 -91.000 TYR 24 0.840 26.651 20.089 15.298 -99.200 -91.000 PHE 32 1.000 15.242 25.767 37.361 -99.200 -91.000 PHE 44 1.000 24.680 25.732 24.816 -99.200 -91.000 TYR 46 0.840 29.132 27.241 19.765 -99.200 -91.000 TYR 47 0.840 31.893 26.412 17.105 -99.200 -91.000 HIS 54 0.900 23.078 27.646 35.298 -99.200 -91.000 TYR 55 0.840 20.968 31.992 28.953 -99.200 -91.000 HIS 63 0.900 7.787 23.591 35.805 -99.200 -91.000 TYR 72 0.840 15.852 17.841 15.366 -99.200 -91.000 TYR 83 0.840 5.318 38.555 39.739 -99.200 -91.000 HIS 84 0.900 3.234 41.728 42.656 -99.200 -91.000 PHE 94 1.000 10.649 26.827 25.090 -99.200 -91.000 TYR 101 0.840 8.287 18.859 26.860 -99.200 -91.000 PHE 104 1.000 6.399 23.896 31.826 -99.200 -91.000 PHE 112 1.000 5.866 34.653 23.620 -99.200 -91.000 PHE 124 1.000 15.996 28.641 24.080 -99.200 -91.000 PHE 125 1.000 17.089 36.874 20.739 -99.200 -91.000 PHE 131 1.000 10.680 37.851 39.411 -99.200 -91.000 TYR 138 0.840 20.862 33.022 18.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bmyA1 MET 1 HA 0.07 -0.01 0.09 -0.75 4.52 3.91 2bmyA1 MET 1 HB2 -0.03 0.02 0.05 -0.04 2.15 2.15 2bmyA1 MET 1 HB3 -0.02 -0.04 0.16 -0.04 2.03 2.09 2bmyA1 MET 1 HG2 -0.10 0.02 -0.04 -0.04 2.63 2.47 2bmyA1 MET 1 HG3 0.04 -0.05 -0.07 -0.04 2.56 2.45 2bmyA1 MET 1 HE3 0.15 -0.01 -0.01 -0.04 2.10 2.19 2bmyA1 ASN 2 H 0.05 0.19 0.04 -0.55 8.53 8.25 2bmyA1 ASN 2 HA 0.02 0.03 0.46 -0.75 4.76 4.52 2bmyA1 ASN 2 HB2 0.05 -0.00 0.19 -0.04 2.88 3.08 2bmyA1 ASN 2 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 2bmyA1 ASN 2 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 2bmyA1 ASN 2 HD22 0.04 -0.01 0.04 -0.04 7.74 7.77 2bmyA1 GLY 3 H 0.01 0.26 0.35 -0.55 8.43 8.50 2bmyA1 GLY 3 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 2bmyA1 GLY 3 HA3 0.02 0.05 0.49 -0.51 4.01 4.06 2bmyA1 ALA 4 H 0.01 0.37 -0.32 -0.55 8.40 7.91 2bmyA1 ALA 4 HA 0.06 0.15 0.53 -0.75 4.34 4.34 2bmyA1 ALA 4 HB3 0.10 -0.01 -0.09 -0.04 1.41 1.37 2bmyA1 ILE 5 H 0.04 0.24 0.15 -0.55 8.25 8.13 2bmyA1 ILE 5 HA -0.07 0.19 0.88 -0.75 4.18 4.43 2bmyA1 ILE 5 HB 0.01 0.04 0.17 -0.04 1.89 2.06 2bmyA1 ILE 5 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.38 2bmyA1 ILE 5 HG13 -0.00 0.08 -0.36 -0.04 1.21 0.88 2bmyA1 ILE 5 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2bmyA1 ILE 5 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 2bmyA1 LYS 6 H -0.19 0.27 0.01 -0.55 8.42 7.95 2bmyA1 LYS 6 HA -0.27 0.29 1.00 -0.75 4.32 4.58 2bmyA1 LYS 6 HB2 -0.47 0.01 0.05 -0.04 1.87 1.42 2bmyA1 LYS 6 HB3 -0.85 0.03 -0.15 -0.04 1.79 0.77 2bmyA1 LYS 6 HG2 -1.78 -0.01 -0.23 -0.04 1.46 -0.60 2bmyA1 LYS 6 HG3 -0.69 -0.09 -0.37 -0.04 1.46 0.26 2bmyA1 LYS 6 HD2 -0.60 -0.01 -0.13 -0.04 1.69 0.91 2bmyA1 LYS 6 HD3 -0.52 0.03 -0.10 -0.04 1.68 1.06 2bmyA1 LYS 6 HE2 -1.79 0.03 -0.17 -0.04 2.99 1.01 2bmyA1 LYS 6 HE3 -1.22 -0.05 -0.16 -0.04 2.99 1.52 2bmyA1 VAL 7 H 0.03 0.64 0.26 -0.55 8.24 8.62 2bmyA1 VAL 7 HA -0.11 0.22 1.03 -0.75 4.13 4.52 2bmyA1 VAL 7 HB 0.02 -0.00 -0.09 -0.04 2.12 2.00 2bmyA1 VAL 7 HG13 0.17 0.02 -0.10 -0.04 0.97 1.01 2bmyA1 VAL 7 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 2bmyA1 GLY 8 H -0.44 0.17 0.13 -0.55 8.43 7.74 2bmyA1 GLY 8 HA2 -1.91 0.06 0.24 -0.51 4.01 1.88 2bmyA1 GLY 8 HA3 -1.41 0.05 0.70 -0.51 4.01 2.84 2bmyA1 ALA 9 H -0.79 0.13 0.12 -0.55 8.40 7.31 2bmyA1 ALA 9 HA -0.39 -0.02 0.01 -0.75 4.34 3.19 2bmyA1 ALA 9 HB3 -0.14 0.03 0.11 -0.04 1.41 1.37 2bmyA1 TRP 10 H -0.13 0.54 0.22 -0.55 7.97 8.06 2bmyA1 TRP 10 HA -0.24 0.17 0.84 -0.75 4.62 4.64 2bmyA1 TRP 10 HB2 -0.80 0.10 0.22 -0.04 3.23 2.70 2bmyA1 TRP 10 HB3 -0.84 0.02 -0.03 -0.04 3.23 2.34 2bmyA1 TRP 10 HD1 -0.25 0.05 0.00 -0.04 7.22 6.97 2bmyA1 TRP 10 HE1 -0.09 0.03 -0.01 -0.04 10.20 10.09 2bmyA1 TRP 10 HE3 -0.42 0.18 0.12 -0.04 7.59 7.44 2bmyA1 TRP 10 HZ2 -0.03 0.05 -0.03 -0.04 7.44 7.39 2bmyA1 TRP 10 HZ3 -0.08 0.02 -0.10 -0.04 7.13 6.92 2bmyA1 TRP 10 HH2 -0.02 0.02 -0.13 -0.04 7.19 7.03 2bmyA1 GLY 11 H 0.05 0.28 0.15 -0.55 8.43 8.36 2bmyA1 GLY 11 HA2 0.09 -0.06 0.25 -0.51 4.01 3.77 2bmyA1 GLY 11 HA3 0.06 0.37 1.04 -0.51 4.01 4.98 2bmyA1 GLY 12 H 0.06 0.50 0.02 -0.55 8.43 8.45 2bmyA1 GLY 12 HA2 0.03 0.15 0.83 -0.51 4.01 4.52 2bmyA1 GLY 12 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 2bmyA1 ASN 13 H 0.03 0.10 0.13 -0.55 8.53 8.23 2bmyA1 ASN 13 HA 0.02 0.20 0.50 -0.75 4.76 4.72 2bmyA1 ASN 13 HB2 0.02 -0.03 0.06 -0.04 2.88 2.89 2bmyA1 ASN 13 HB3 0.01 0.03 0.14 -0.04 2.79 2.93 2bmyA1 ASN 13 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 2bmyA1 ASN 13 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 2bmyA1 GLY 14 H 0.06 -0.00 -0.39 -0.55 8.43 7.55 2bmyA1 GLY 14 HA2 0.05 0.18 0.63 -0.51 4.01 4.37 2bmyA1 GLY 14 HA3 0.07 -0.06 0.27 -0.51 4.01 3.77 2bmyA1 GLY 15 H 0.06 0.04 0.13 -0.55 8.43 8.12 2bmyA1 GLY 15 HA2 0.07 -0.04 0.35 -0.51 4.01 3.88 2bmyA1 GLY 15 HA3 0.09 0.05 0.29 -0.51 4.01 3.93 2bmyA1 SER 16 H 0.10 0.99 0.48 -0.55 8.46 9.48 2bmyA1 SER 16 HA 0.07 0.17 1.03 -0.75 4.49 5.01 2bmyA1 SER 16 HB2 0.09 0.02 0.18 -0.04 3.95 4.20 2bmyA1 SER 16 HB3 0.09 0.09 0.08 -0.04 3.93 4.14 2bmyA1 ALA 17 H 0.06 0.11 0.18 -0.55 8.40 8.21 2bmyA1 ALA 17 HA 0.04 0.21 0.67 -0.75 4.34 4.51 2bmyA1 ALA 17 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 2bmyA1 PHE 18 H -0.15 1.02 0.51 -0.55 8.34 9.17 2bmyA1 PHE 18 HA 0.06 0.16 0.76 -0.75 4.62 4.85 2bmyA1 PHE 18 HB2 0.10 -0.00 0.02 -0.04 3.15 3.23 2bmyA1 PHE 18 HB3 0.09 0.07 -0.13 -0.04 3.06 3.05 2bmyA1 PHE 18 HD2 -0.43 0.01 -0.42 -0.04 7.28 6.40 2bmyA1 PHE 18 HE2 -0.29 0.09 -0.26 -0.04 7.38 6.87 2bmyA1 PHE 18 HZ -0.08 0.05 -0.17 -0.04 7.32 7.07 2bmyA1 ASP 19 H 0.22 0.27 0.01 -0.55 8.40 8.36 2bmyA1 ASP 19 HA 0.06 0.05 0.87 -0.75 4.63 4.86 2bmyA1 ASP 19 HB2 0.01 0.04 -0.22 -0.04 2.71 2.51 2bmyA1 ASP 19 HB3 0.06 0.04 0.07 -0.04 2.70 2.82 2bmyA1 MET 20 H 0.14 0.37 0.11 -0.55 8.47 8.55 2bmyA1 MET 20 HA 0.24 0.03 0.42 -0.75 4.52 4.46 2bmyA1 MET 20 HB2 0.24 -0.10 0.04 -0.04 2.15 2.29 2bmyA1 MET 20 HB3 0.07 -0.07 0.22 -0.04 2.03 2.20 2bmyA1 MET 20 HG2 -0.44 0.19 -0.17 -0.04 2.63 2.16 2bmyA1 MET 20 HG3 0.05 -0.06 0.00 -0.04 2.56 2.52 2bmyA1 MET 20 HE3 -1.05 0.02 -0.09 -0.04 2.10 0.94 2bmyA1 GLY 21 H -0.00 0.05 -0.11 -0.55 8.43 7.83 2bmyA1 GLY 21 HA2 -0.36 -0.01 0.24 -0.51 4.01 3.36 2bmyA1 GLY 21 HA3 -0.29 0.20 0.59 -0.51 4.01 4.00 2bmyA1 PRO 22 HA -0.54 0.04 0.45 -0.51 4.44 3.89 2bmyA1 PRO 22 HB2 -0.10 0.13 -0.08 -0.04 2.28 2.20 2bmyA1 PRO 22 HB3 -0.32 -0.05 -0.03 -0.04 2.02 1.58 2bmyA1 PRO 22 HG2 -0.05 0.04 0.01 -0.04 2.03 1.99 2bmyA1 PRO 22 HG3 -0.06 0.04 -0.01 -0.04 2.03 1.95 2bmyA1 PRO 22 HD2 -0.28 0.12 0.17 -0.04 3.68 3.64 2bmyA1 PRO 22 HD3 -0.77 0.06 0.05 -0.04 3.65 2.95 2bmyA1 ALA 23 H -0.16 0.51 0.23 -0.55 8.40 8.42 2bmyA1 ALA 23 HA 0.18 0.16 0.83 -0.75 4.34 4.75 2bmyA1 ALA 23 HB3 -0.09 0.00 -0.02 -0.04 1.41 1.26 2bmyA1 TYR 24 H 0.44 0.57 0.42 -0.55 8.29 9.17 2bmyA1 TYR 24 HA 0.12 0.11 0.59 -0.75 4.56 4.62 2bmyA1 TYR 24 HB2 0.13 -0.15 0.13 -0.04 3.06 3.12 2bmyA1 TYR 24 HB3 0.14 0.05 -0.01 -0.04 2.98 3.12 2bmyA1 TYR 24 HD2 0.09 0.01 -0.08 -0.04 7.15 7.13 2bmyA1 TYR 24 HE2 0.05 0.01 -0.01 -0.04 6.85 6.85 2bmyA1 ARG 25 H 0.27 0.20 0.05 -0.55 8.46 8.43 2bmyA1 ARG 25 HA 0.07 0.12 0.47 -0.75 4.34 4.25 2bmyA1 ARG 25 HB2 0.23 -0.12 -0.08 -0.04 1.90 1.89 2bmyA1 ARG 25 HB3 0.12 0.05 -0.09 -0.04 1.80 1.83 2bmyA1 ARG 25 HG2 -0.11 0.27 -0.05 -0.04 1.67 1.73 2bmyA1 ARG 25 HG3 0.11 -0.07 -0.03 -0.04 1.67 1.64 2bmyA1 ARG 25 HD2 0.07 0.00 0.05 -0.04 3.22 3.31 2bmyA1 ARG 25 HD3 0.07 0.02 0.20 -0.04 3.22 3.46 2bmyA1 ILE 26 H 0.09 0.23 0.11 -0.55 8.25 8.13 2bmyA1 ILE 26 HA 0.20 0.01 0.72 -0.75 4.18 4.36 2bmyA1 ILE 26 HB 0.07 0.03 0.14 -0.04 1.89 2.09 2bmyA1 ILE 26 HG12 0.08 -0.02 -0.09 -0.04 1.49 1.42 2bmyA1 ILE 26 HG13 0.04 0.03 -0.06 -0.04 1.21 1.18 2bmyA1 ILE 26 HG23 0.10 0.00 -0.25 -0.04 0.93 0.75 2bmyA1 ILE 26 HD13 0.04 0.01 -0.29 -0.04 0.88 0.60 2bmyA1 ILE 27 H 0.14 0.45 0.55 -0.55 8.25 8.84 2bmyA1 ILE 27 HA 0.03 0.16 0.69 -0.75 4.18 4.31 2bmyA1 ILE 27 HB 0.05 0.12 0.08 -0.04 1.89 2.09 2bmyA1 ILE 27 HG12 0.05 0.01 -0.08 -0.04 1.49 1.43 2bmyA1 ILE 27 HG13 0.10 -0.01 -0.01 -0.04 1.21 1.25 2bmyA1 ILE 27 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.82 2bmyA1 ILE 27 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 2bmyA1 SER 28 H 0.06 0.41 0.32 -0.55 8.46 8.69 2bmyA1 SER 28 HA -0.04 0.18 0.66 -0.75 4.49 4.53 2bmyA1 SER 28 HB2 -0.04 0.03 -0.01 -0.04 3.95 3.89 2bmyA1 SER 28 HB3 -0.02 0.09 -0.09 -0.04 3.93 3.88 2bmyA1 VAL 29 H -0.12 0.57 0.36 -0.55 8.24 8.51 2bmyA1 VAL 29 HA -0.08 0.26 1.05 -0.75 4.13 4.60 2bmyA1 VAL 29 HB -0.30 -0.03 0.11 -0.04 2.12 1.86 2bmyA1 VAL 29 HG13 -0.37 0.00 -0.18 -0.04 0.97 0.38 2bmyA1 VAL 29 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.65 2bmyA1 LYS 30 H -0.04 0.63 0.31 -0.55 8.42 8.76 2bmyA1 LYS 30 HA -0.11 0.34 1.15 -0.75 4.32 4.94 2bmyA1 LYS 30 HB2 -0.02 -0.02 -0.11 -0.04 1.87 1.67 2bmyA1 LYS 30 HB3 0.14 -0.04 0.14 -0.04 1.79 1.99 2bmyA1 LYS 30 HG2 -0.56 -0.04 -0.31 -0.04 1.46 0.50 2bmyA1 LYS 30 HG3 -0.22 -0.05 -0.33 -0.04 1.46 0.83 2bmyA1 LYS 30 HD2 0.25 0.02 -0.12 -0.04 1.69 1.81 2bmyA1 LYS 30 HD3 -0.25 0.00 -0.14 -0.04 1.68 1.26 2bmyA1 LYS 30 HE2 -0.04 -0.02 -0.13 -0.04 2.99 2.76 2bmyA1 LYS 30 HE3 0.03 -0.00 -0.13 -0.04 2.99 2.84 2bmyA1 ILE 31 H -0.08 0.82 0.37 -0.55 8.25 8.80 2bmyA1 ILE 31 HA 0.15 0.17 0.99 -0.75 4.18 4.74 2bmyA1 ILE 31 HB 0.12 -0.02 0.15 -0.04 1.89 2.10 2bmyA1 ILE 31 HG12 0.48 0.02 -0.11 -0.04 1.49 1.84 2bmyA1 ILE 31 HG13 0.21 -0.02 -0.15 -0.04 1.21 1.20 2bmyA1 ILE 31 HG23 0.26 0.01 -0.13 -0.04 0.93 1.02 2bmyA1 ILE 31 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.87 2bmyA1 PHE 32 H 0.36 0.55 0.30 -0.55 8.34 9.01 2bmyA1 PHE 32 HA -0.04 0.45 0.60 -0.75 4.62 4.88 2bmyA1 PHE 32 HB2 0.02 -0.09 0.10 -0.04 3.15 3.13 2bmyA1 PHE 32 HB3 -0.00 0.20 -0.12 -0.04 3.06 3.10 2bmyA1 PHE 32 HD2 -0.03 0.21 -0.22 -0.04 7.28 7.19 2bmyA1 PHE 32 HE2 -0.04 -0.03 -0.09 -0.04 7.38 7.18 2bmyA1 PHE 32 HZ -0.03 -0.04 -0.10 -0.04 7.32 7.11 2bmyA1 SER 33 H 0.09 0.61 0.33 -0.55 8.46 8.94 2bmyA1 SER 33 HA 0.15 0.09 1.13 -0.75 4.49 5.10 2bmyA1 SER 33 HB2 0.14 0.04 -0.12 -0.04 3.95 3.97 2bmyA1 SER 33 HB3 0.19 0.02 -0.33 -0.04 3.93 3.77 2bmyA1 GLY 34 H 0.08 0.68 0.13 -0.55 8.43 8.77 2bmyA1 GLY 34 HA2 0.09 0.17 0.66 -0.51 4.01 4.41 2bmyA1 GLY 34 HA3 0.09 -0.08 0.41 -0.51 4.01 3.92 2bmyA1 ASP 35 H 0.05 0.13 0.17 -0.55 8.40 8.20 2bmyA1 ASP 35 HA 0.04 0.15 0.56 -0.75 4.63 4.63 2bmyA1 ASP 35 HB2 -0.04 -0.03 0.10 -0.04 2.71 2.70 2bmyA1 ASP 35 HB3 0.19 0.04 0.03 -0.04 2.70 2.92 2bmyA1 VAL 36 H -0.17 -0.02 -0.06 -0.55 8.24 7.45 2bmyA1 VAL 36 HA -0.14 0.31 0.95 -0.75 4.13 4.50 2bmyA1 VAL 36 HB -0.30 0.24 0.06 -0.04 2.12 2.09 2bmyA1 VAL 36 HG13 -0.90 -0.02 -0.24 -0.04 0.97 -0.23 2bmyA1 VAL 36 HG23 -0.65 -0.02 -0.26 -0.04 0.95 -0.03 2bmyA1 VAL 37 H -0.04 0.85 0.30 -0.55 8.24 8.81 2bmyA1 VAL 37 HA 0.12 0.12 0.74 -0.75 4.13 4.35 2bmyA1 VAL 37 HB 0.10 0.02 0.16 -0.04 2.12 2.35 2bmyA1 VAL 37 HG13 0.16 -0.02 -0.18 -0.04 0.97 0.89 2bmyA1 VAL 37 HG23 0.09 0.02 -0.29 -0.04 0.95 0.73 2bmyA1 ASP 38 H 0.17 0.74 0.36 -0.55 8.40 9.12 2bmyA1 ASP 38 HA 0.30 -0.04 0.61 -0.75 4.63 4.75 2bmyA1 ASP 38 HB2 0.18 0.25 -0.17 -0.04 2.71 2.94 2bmyA1 ASP 38 HB3 0.09 -0.02 -0.31 -0.04 2.70 2.41 2bmyA1 GLY 39 H 0.17 0.42 0.26 -0.55 8.43 8.74 2bmyA1 GLY 39 HA2 0.06 -0.06 0.56 -0.51 4.01 4.07 2bmyA1 GLY 39 HA3 -0.00 0.33 0.48 -0.51 4.01 4.31 2bmyA1 VAL 40 H 0.01 0.68 0.29 -0.55 8.24 8.67 2bmyA1 VAL 40 HA 0.16 0.28 1.04 -0.75 4.13 4.85 2bmyA1 VAL 40 HB 0.02 -0.07 -0.05 -0.04 2.12 1.98 2bmyA1 VAL 40 HG13 -0.12 0.00 -0.21 -0.04 0.97 0.60 2bmyA1 VAL 40 HG23 0.12 -0.01 -0.28 -0.04 0.95 0.73 2bmyA1 ASP 41 H 0.09 0.55 0.34 -0.55 8.40 8.83 2bmyA1 ASP 41 HA -0.22 0.29 1.19 -0.75 4.63 5.13 2bmyA1 ASP 41 HB2 0.14 -0.05 0.14 -0.04 2.71 2.90 2bmyA1 ASP 41 HB3 -0.14 0.03 -0.02 -0.04 2.70 2.53 2bmyA1 VAL 42 H -0.16 0.55 0.32 -0.55 8.24 8.40 2bmyA1 VAL 42 HA 0.03 0.28 1.20 -0.75 4.13 4.88 2bmyA1 VAL 42 HB 0.24 -0.06 0.09 -0.04 2.12 2.35 2bmyA1 VAL 42 HG13 0.28 0.00 -0.16 -0.04 0.97 1.05 2bmyA1 VAL 42 HG23 -0.02 0.00 -0.25 -0.04 0.95 0.64 2bmyA1 THR 43 H 0.09 0.62 0.36 -0.55 8.28 8.80 2bmyA1 THR 43 HA -0.04 0.36 1.22 -0.75 4.39 5.18 2bmyA1 THR 43 HB 0.01 -0.05 0.20 -0.04 4.32 4.44 2bmyA1 THR 43 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 2bmyA1 PHE 44 H -0.37 0.63 0.36 -0.55 8.34 8.41 2bmyA1 PHE 44 HA 0.05 0.02 1.08 -0.75 4.62 5.01 2bmyA1 PHE 44 HB2 0.09 -0.00 0.05 -0.04 3.15 3.25 2bmyA1 PHE 44 HB3 0.07 -0.05 -0.13 -0.04 3.06 2.91 2bmyA1 PHE 44 HD2 0.07 -0.06 -0.41 -0.04 7.28 6.83 2bmyA1 PHE 44 HE2 -0.07 -0.00 -0.14 -0.04 7.38 7.12 2bmyA1 PHE 44 HZ -0.04 0.05 -0.11 -0.04 7.32 7.17 2bmyA1 THR 45 H 0.32 0.57 0.35 -0.55 8.28 8.97 2bmyA1 THR 45 HA 0.06 0.24 0.83 -0.75 4.39 4.77 2bmyA1 THR 45 HB 0.25 -0.07 0.11 -0.04 4.32 4.58 2bmyA1 THR 45 HG23 0.10 -0.01 -0.24 -0.04 1.22 1.03 2bmyA1 TYR 46 H 0.16 0.78 0.11 -0.55 8.29 8.78 2bmyA1 TYR 46 HA 0.18 -0.03 0.83 -0.75 4.56 4.79 2bmyA1 TYR 46 HB2 0.37 -0.00 -0.17 -0.04 3.06 3.22 2bmyA1 TYR 46 HB3 0.07 0.06 0.05 -0.04 2.98 3.13 2bmyA1 TYR 46 HD2 -0.07 -0.08 0.01 -0.04 7.15 6.97 2bmyA1 TYR 46 HE2 -0.34 -0.00 -0.04 -0.04 6.85 6.42 2bmyA1 TYR 47 H -0.02 0.15 0.10 -0.55 8.29 7.98 2bmyA1 TYR 47 HA -0.29 0.04 0.34 -0.75 4.56 3.90 2bmyA1 TYR 47 HB2 -0.22 0.15 -0.14 -0.04 3.06 2.82 2bmyA1 TYR 47 HB3 -0.17 0.01 0.24 -0.04 2.98 3.02 2bmyA1 TYR 47 HD2 -0.30 -0.04 0.06 -0.04 7.15 6.84 2bmyA1 TYR 47 HE2 -0.11 0.01 -0.00 -0.04 6.85 6.71 2bmyA1 GLY 48 H -0.05 0.02 -0.30 -0.55 8.43 7.55 2bmyA1 GLY 48 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.72 2bmyA1 GLY 48 HA3 -0.03 0.17 0.56 -0.51 4.01 4.19 2bmyA1 LYS 49 H 0.04 0.42 -0.39 -0.55 8.42 7.94 2bmyA1 LYS 49 HA -0.00 0.12 0.83 -0.75 4.32 4.52 2bmyA1 LYS 49 HB2 0.04 0.06 0.07 -0.04 1.87 2.00 2bmyA1 LYS 49 HB3 -0.00 0.08 0.01 -0.04 1.79 1.84 2bmyA1 LYS 49 HG2 0.01 -0.01 0.02 -0.04 1.46 1.45 2bmyA1 LYS 49 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 2bmyA1 LYS 49 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 2bmyA1 LYS 49 HD3 0.01 -0.15 -0.05 -0.04 1.68 1.45 2bmyA1 LYS 49 HE2 0.08 0.06 0.08 -0.04 2.99 3.17 2bmyA1 LYS 49 HE3 0.05 -0.06 0.04 -0.04 2.99 2.98 2bmyA1 THR 50 H -0.03 0.11 0.21 -0.55 8.28 8.02 2bmyA1 THR 50 HA -0.09 0.20 0.81 -0.75 4.39 4.55 2bmyA1 THR 50 HB -0.05 -0.04 0.15 -0.04 4.32 4.34 2bmyA1 THR 50 HG23 -0.08 0.01 -0.08 -0.04 1.22 1.03 2bmyA1 GLU 51 H -0.44 0.65 0.44 -0.55 8.60 8.70 2bmyA1 GLU 51 HA -0.21 0.16 0.84 -0.75 4.29 4.32 2bmyA1 GLU 51 HB2 -1.14 -0.05 -0.05 -0.04 2.09 0.82 2bmyA1 GLU 51 HB3 -0.30 -0.01 0.05 -0.04 1.99 1.69 2bmyA1 GLU 51 HG2 -0.18 0.02 -0.61 -0.04 2.34 1.53 2bmyA1 GLU 51 HG3 -0.12 0.00 -0.12 -0.04 2.34 2.07 2bmyA1 THR 52 H -0.18 0.27 0.18 -0.55 8.28 7.99 2bmyA1 THR 52 HA -0.16 0.40 1.14 -0.75 4.39 5.01 2bmyA1 THR 52 HB -0.11 -0.04 0.08 -0.04 4.32 4.21 2bmyA1 THR 52 HG23 -0.34 -0.01 -0.24 -0.04 1.22 0.59 2bmyA1 ARG 53 H -0.07 0.55 0.36 -0.55 8.46 8.74 2bmyA1 ARG 53 HA -0.23 0.20 0.98 -0.75 4.34 4.53 2bmyA1 ARG 53 HB2 -0.10 -0.05 0.08 -0.04 1.90 1.79 2bmyA1 ARG 53 HB3 -0.71 0.01 -0.00 -0.04 1.80 1.06 2bmyA1 ARG 53 HG2 0.38 -0.04 -0.19 -0.04 1.67 1.77 2bmyA1 ARG 53 HG3 0.34 0.04 -0.03 -0.04 1.67 1.98 2bmyA1 ARG 53 HD2 0.13 0.04 -0.02 -0.04 3.22 3.33 2bmyA1 ARG 53 HD3 -0.02 -0.01 0.08 -0.04 3.22 3.23 2bmyA1 HIS 54 H -0.38 0.23 0.13 -0.55 8.41 7.84 2bmyA1 HIS 54 HA -0.34 0.16 0.94 -0.75 4.63 4.63 2bmyA1 HIS 54 HB2 -0.21 -0.02 0.10 -0.04 3.26 3.10 2bmyA1 HIS 54 HB3 -0.23 0.07 -0.10 -0.04 3.20 2.91 2bmyA1 HIS 54 HD2 -0.13 0.02 -0.07 -0.04 6.97 6.74 2bmyA1 HIS 54 HE1 -0.09 -0.01 -0.12 -0.04 7.75 7.49 2bmyA1 TYR 55 H -0.26 0.82 0.31 -0.55 8.29 8.60 2bmyA1 TYR 55 HA -0.34 0.21 0.97 -0.75 4.56 4.64 2bmyA1 TYR 55 HB2 -0.44 0.02 0.05 -0.04 3.06 2.64 2bmyA1 TYR 55 HB3 -1.43 -0.02 -0.06 -0.04 2.98 1.43 2bmyA1 TYR 55 HD2 -0.32 0.07 -0.15 -0.04 7.15 6.71 2bmyA1 TYR 55 HE2 0.10 0.02 -0.14 -0.04 6.85 6.79 2bmyA1 GLY 56 H -0.12 0.12 0.13 -0.55 8.43 8.00 2bmyA1 GLY 56 HA2 0.03 -0.05 0.31 -0.51 4.01 3.79 2bmyA1 GLY 56 HA3 0.01 0.07 0.80 -0.51 4.01 4.39 2bmyA1 GLY 57 H 0.00 0.65 0.03 -0.55 8.43 8.56 2bmyA1 GLY 57 HA2 -0.09 0.22 0.79 -0.51 4.01 4.42 2bmyA1 GLY 57 HA3 -0.12 0.29 0.22 -0.51 4.01 3.88 2bmyA1 SER 58 H -0.12 0.10 0.13 -0.55 8.46 8.01 2bmyA1 SER 58 HA -0.22 0.22 0.66 -0.75 4.49 4.40 2bmyA1 SER 58 HB2 -0.14 0.01 0.05 -0.04 3.95 3.83 2bmyA1 SER 58 HB3 -0.15 0.02 -0.00 -0.04 3.93 3.75 2bmyA1 GLY 59 H -0.07 -0.00 -0.10 -0.55 8.43 7.72 2bmyA1 GLY 59 HA2 -0.00 0.12 0.36 -0.51 4.01 3.98 2bmyA1 GLY 59 HA3 0.03 -0.08 0.32 -0.51 4.01 3.76 2bmyA1 GLY 60 H 0.10 0.01 0.02 -0.55 8.43 8.00 2bmyA1 GLY 60 HA2 0.12 0.02 0.14 -0.51 4.01 3.78 2bmyA1 GLY 60 HA3 0.19 0.02 -0.01 -0.51 4.01 3.70 2bmyA1 THR 61 H 0.05 0.68 0.34 -0.55 8.28 8.80 2bmyA1 THR 61 HA -0.05 0.15 0.71 -0.75 4.39 4.44 2bmyA1 THR 61 HB -0.17 -0.02 0.16 -0.04 4.32 4.25 2bmyA1 THR 61 HG23 -0.21 0.03 0.03 -0.04 1.22 1.03 2bmyA1 PRO 62 HA -1.34 0.08 0.37 -0.51 4.44 3.04 2bmyA1 PRO 62 HB2 -0.50 -0.03 -0.09 -0.04 2.28 1.62 2bmyA1 PRO 62 HB3 -0.89 0.05 0.00 -0.04 2.02 1.14 2bmyA1 PRO 62 HG2 -0.30 0.01 0.13 -0.04 2.03 1.83 2bmyA1 PRO 62 HG3 -0.15 0.03 0.06 -0.04 2.03 1.93 2bmyA1 PRO 62 HD2 -0.20 0.05 0.25 -0.04 3.68 3.74 2bmyA1 PRO 62 HD3 -0.07 0.22 0.22 -0.04 3.65 3.97 2bmyA1 HIS 63 H -0.58 0.26 0.05 -0.55 8.41 7.60 2bmyA1 HIS 63 HA -0.36 0.10 0.80 -0.75 4.63 4.42 2bmyA1 HIS 63 HB2 -0.76 0.02 0.33 -0.04 3.26 2.81 2bmyA1 HIS 63 HB3 -1.27 -0.06 0.08 -0.04 3.20 1.91 2bmyA1 HIS 63 HD2 -0.36 -0.02 0.06 -0.04 6.97 6.61 2bmyA1 HIS 63 HE1 -0.07 -0.06 -0.02 -0.04 7.75 7.55 2bmyA1 GLU 64 H -0.11 0.20 0.10 -0.55 8.60 8.23 2bmyA1 GLU 64 HA -0.11 0.30 1.27 -0.75 4.29 4.98 2bmyA1 GLU 64 HB2 -0.12 -0.03 -0.10 -0.04 2.09 1.80 2bmyA1 GLU 64 HB3 -0.06 -0.00 0.03 -0.04 1.99 1.92 2bmyA1 GLU 64 HG2 -0.05 -0.03 -0.48 -0.04 2.34 1.74 2bmyA1 GLU 64 HG3 -0.06 0.01 -0.25 -0.04 2.34 2.00 2bmyA1 ILE 65 H -0.14 0.94 0.39 -0.55 8.25 8.89 2bmyA1 ILE 65 HA -0.33 0.14 0.85 -0.75 4.18 4.09 2bmyA1 ILE 65 HB -0.33 -0.07 0.24 -0.04 1.89 1.68 2bmyA1 ILE 65 HG12 -1.56 0.03 -0.10 -0.04 1.49 -0.19 2bmyA1 ILE 65 HG13 -0.21 0.01 -0.20 -0.04 1.21 0.77 2bmyA1 ILE 65 HG23 -0.72 -0.00 -0.22 -0.04 0.93 -0.05 2bmyA1 ILE 65 HD13 -0.14 -0.01 -0.09 -0.04 0.88 0.59 2bmyA1 VAL 66 H -0.01 0.22 0.07 -0.55 8.24 7.98 2bmyA1 VAL 66 HA -0.04 0.22 1.02 -0.75 4.13 4.57 2bmyA1 VAL 66 HB 0.02 -0.03 0.11 -0.04 2.12 2.18 2bmyA1 VAL 66 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 2bmyA1 VAL 66 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.76 2bmyA1 LEU 67 H -0.03 0.52 0.15 -0.55 8.37 8.46 2bmyA1 LEU 67 HA -0.02 -0.02 0.60 -0.75 4.35 4.15 2bmyA1 LEU 67 HB2 -0.04 0.14 0.17 -0.04 1.64 1.87 2bmyA1 LEU 67 HB3 -0.10 0.17 -0.02 -0.04 1.64 1.65 2bmyA1 LEU 67 HG -0.06 -0.07 -0.22 -0.04 1.64 1.25 2bmyA1 LEU 67 HD13 -0.00 0.04 -0.09 -0.04 0.93 0.83 2bmyA1 LEU 67 HD23 -0.02 -0.02 -0.31 -0.04 0.89 0.50 2bmyA1 GLN 68 H -0.01 0.10 0.17 -0.55 8.47 8.18 2bmyA1 GLN 68 HA -0.02 0.07 0.49 -0.75 4.36 4.14 2bmyA1 GLN 68 HB2 0.00 0.02 0.10 -0.04 2.15 2.22 2bmyA1 GLN 68 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.00 2bmyA1 GLN 68 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.39 2bmyA1 GLN 68 HG3 -0.01 0.13 0.03 -0.04 2.39 2.50 2bmyA1 GLN 68 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 2bmyA1 GLN 68 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 2bmyA1 GLU 69 H -0.03 0.08 0.16 -0.55 8.60 8.26 2bmyA1 GLU 69 HA -0.09 0.08 0.42 -0.75 4.29 3.95 2bmyA1 GLU 69 HB2 -0.01 0.01 0.16 -0.04 2.09 2.20 2bmyA1 GLU 69 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.04 2bmyA1 GLU 69 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 2bmyA1 GLU 69 HG3 -0.00 0.03 -0.13 -0.04 2.34 2.20 2bmyA1 GLY 70 H -0.24 0.17 0.17 -0.55 8.43 7.99 2bmyA1 GLY 70 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 2bmyA1 GLY 70 HA3 -0.02 0.14 0.68 -0.51 4.01 4.30 2bmyA1 GLU 71 H -0.28 0.52 -0.22 -0.55 8.60 8.07 2bmyA1 GLU 71 HA -0.07 0.07 0.72 -0.75 4.29 4.26 2bmyA1 GLU 71 HB2 -0.04 -0.00 -0.06 -0.04 2.09 1.95 2bmyA1 GLU 71 HB3 -0.11 0.23 0.09 -0.04 1.99 2.15 2bmyA1 GLU 71 HG2 -0.01 0.01 -0.21 -0.04 2.34 2.09 2bmyA1 GLU 71 HG3 0.04 -0.11 0.01 -0.04 2.34 2.24 2bmyA1 TYR 72 H 0.12 0.09 0.25 -0.55 8.29 8.19 2bmyA1 TYR 72 HA 0.03 0.22 0.87 -0.75 4.56 4.93 2bmyA1 TYR 72 HB2 0.03 0.01 -0.05 -0.04 3.06 3.01 2bmyA1 TYR 72 HB3 0.02 0.03 0.07 -0.04 2.98 3.07 2bmyA1 TYR 72 HD2 0.01 0.01 -0.06 -0.04 7.15 7.06 2bmyA1 TYR 72 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.79 2bmyA1 LEU 73 H 0.16 0.23 0.21 -0.55 8.37 8.42 2bmyA1 LEU 73 HA 0.14 0.19 0.79 -0.75 4.35 4.72 2bmyA1 LEU 73 HB2 0.10 0.03 0.30 -0.04 1.64 2.03 2bmyA1 LEU 73 HB3 0.19 0.01 0.13 -0.04 1.64 1.93 2bmyA1 LEU 73 HG 0.03 -0.01 -0.02 -0.04 1.64 1.59 2bmyA1 LEU 73 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2bmyA1 LEU 73 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2bmyA1 VAL 74 H 0.14 0.55 0.37 -0.55 8.24 8.75 2bmyA1 VAL 74 HA 0.09 0.20 1.06 -0.75 4.13 4.73 2bmyA1 VAL 74 HB 0.06 0.16 0.22 -0.04 2.12 2.52 2bmyA1 VAL 74 HG13 0.10 0.05 -0.15 -0.04 0.97 0.93 2bmyA1 VAL 74 HG23 0.09 -0.04 -0.26 -0.04 0.95 0.70 2bmyA1 GLY 75 H 0.17 0.19 0.02 -0.55 8.43 8.26 2bmyA1 GLY 75 HA2 0.05 0.37 0.49 -0.51 4.01 4.42 2bmyA1 GLY 75 HA3 0.05 0.02 0.42 -0.51 4.01 3.99 2bmyA1 MET 76 H -0.05 0.29 0.05 -0.55 8.47 8.22 2bmyA1 MET 76 HA -0.31 0.25 0.77 -0.75 4.52 4.47 2bmyA1 MET 76 HB2 0.04 0.03 -0.08 -0.04 2.15 2.10 2bmyA1 MET 76 HB3 0.01 -0.05 0.02 -0.04 2.03 1.97 2bmyA1 MET 76 HG2 -0.11 -0.05 -0.32 -0.04 2.63 2.11 2bmyA1 MET 76 HG3 -0.92 0.22 0.10 -0.04 2.56 1.92 2bmyA1 MET 76 HE3 0.23 -0.02 -0.19 -0.04 2.10 2.09 2bmyA1 ALA 77 H -0.39 0.36 0.12 -0.55 8.40 7.94 2bmyA1 ALA 77 HA -0.80 0.18 0.82 -0.75 4.34 3.79 2bmyA1 ALA 77 HB3 -0.35 0.01 0.03 -0.04 1.41 1.06 2bmyA1 GLY 78 H -1.29 0.56 0.29 -0.55 8.43 7.45 2bmyA1 GLY 78 HA2 -0.41 -0.02 0.15 -0.51 4.01 3.22 2bmyA1 GLY 78 HA3 -0.51 0.19 0.37 -0.51 4.01 3.54 2bmyA1 GLU 79 H -0.11 0.49 0.22 -0.55 8.60 8.66 2bmyA1 GLU 79 HA -0.04 0.21 0.72 -0.75 4.29 4.42 2bmyA1 GLU 79 HB2 -0.06 0.01 -0.07 -0.04 2.09 1.93 2bmyA1 GLU 79 HB3 -0.04 -0.04 -0.28 -0.04 1.99 1.59 2bmyA1 GLU 79 HG2 -0.16 0.18 -0.16 -0.04 2.34 2.15 2bmyA1 GLU 79 HG3 -0.17 -0.09 -0.50 -0.04 2.34 1.55 2bmyA1 VAL 80 H 0.11 0.78 0.13 -0.55 8.24 8.71 2bmyA1 VAL 80 HA 0.11 0.15 0.72 -0.75 4.13 4.36 2bmyA1 VAL 80 HB 0.12 0.06 0.19 -0.04 2.12 2.45 2bmyA1 VAL 80 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 2bmyA1 VAL 80 HG23 0.22 0.01 -0.14 -0.04 0.95 0.99 2bmyA1 ALA 81 H 0.04 0.77 0.36 -0.55 8.40 9.03 2bmyA1 ALA 81 HA 0.03 0.06 0.91 -0.75 4.34 4.59 2bmyA1 ALA 81 HB3 0.01 0.02 -0.29 -0.04 1.41 1.11 2bmyA1 ASN 82 H 0.02 0.15 0.16 -0.55 8.53 8.31 2bmyA1 ASN 82 HA 0.04 0.08 0.30 -0.75 4.76 4.43 2bmyA1 ASN 82 HB2 0.02 0.03 0.01 -0.04 2.88 2.90 2bmyA1 ASN 82 HB3 -0.00 0.03 0.10 -0.04 2.79 2.88 2bmyA1 ASN 82 HD21 0.02 0.01 -0.20 -0.04 7.03 6.81 2bmyA1 ASN 82 HD22 0.02 0.05 -0.16 -0.04 7.74 7.61 2bmyA1 TYR 83 H 0.09 0.58 0.09 -0.55 8.29 8.50 2bmyA1 TYR 83 HA -0.22 0.15 0.80 -0.75 4.56 4.54 2bmyA1 TYR 83 HB2 -0.15 0.07 -0.20 -0.04 3.06 2.74 2bmyA1 TYR 83 HB3 -0.16 0.05 0.12 -0.04 2.98 2.94 2bmyA1 TYR 83 HD2 -0.25 0.03 -0.05 -0.04 7.15 6.85 2bmyA1 TYR 83 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.67 2bmyA1 HIS 84 H -0.45 0.20 -0.01 -0.55 8.41 7.61 2bmyA1 HIS 84 HA -0.12 0.05 0.31 -0.75 4.63 4.12 2bmyA1 HIS 84 HB2 -0.28 0.16 -0.02 -0.04 3.26 3.08 2bmyA1 HIS 84 HB3 -0.13 0.02 0.19 -0.04 3.20 3.24 2bmyA1 HIS 84 HD2 -1.54 0.01 -0.14 -0.04 6.97 5.25 2bmyA1 HIS 84 HE1 -0.13 0.03 0.01 -0.04 7.75 7.61 2bmyA1 GLY 85 H -0.00 0.04 -0.19 -0.55 8.43 7.73 2bmyA1 GLY 85 HA2 0.03 0.00 0.26 -0.51 4.01 3.80 2bmyA1 GLY 85 HA3 0.05 0.21 0.60 -0.51 4.01 4.36 2bmyA1 ALA 86 H 0.09 0.26 -0.46 -0.55 8.40 7.74 2bmyA1 ALA 86 HA 0.08 0.19 0.98 -0.75 4.34 4.84 2bmyA1 ALA 86 HB3 0.16 0.04 -0.10 -0.04 1.41 1.47 2bmyA1 VAL 87 H 0.07 0.15 0.09 -0.55 8.24 7.99 2bmyA1 VAL 87 HA 0.05 0.16 0.44 -0.75 4.13 4.03 2bmyA1 VAL 87 HB 0.05 -0.13 0.16 -0.04 2.12 2.16 2bmyA1 VAL 87 HG13 0.05 0.02 -0.32 -0.04 0.97 0.68 2bmyA1 VAL 87 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 2bmyA1 VAL 88 H 0.05 0.81 0.43 -0.55 8.24 8.97 2bmyA1 VAL 88 HA 0.08 0.22 0.91 -0.75 4.13 4.59 2bmyA1 VAL 88 HB 0.09 0.08 -0.19 -0.04 2.12 2.06 2bmyA1 VAL 88 HG13 0.14 -0.00 -0.55 -0.04 0.97 0.52 2bmyA1 VAL 88 HG23 -0.16 0.01 -0.29 -0.04 0.95 0.48 2bmyA1 LEU 89 H 0.08 0.78 0.34 -0.55 8.37 9.02 2bmyA1 LEU 89 HA 0.07 0.17 0.93 -0.75 4.35 4.77 2bmyA1 LEU 89 HB2 0.11 0.03 0.21 -0.04 1.64 1.95 2bmyA1 LEU 89 HB3 0.10 0.03 0.02 -0.04 1.64 1.74 2bmyA1 LEU 89 HG 0.20 -0.01 -0.07 -0.04 1.64 1.71 2bmyA1 LEU 89 HD13 0.12 0.03 -0.16 -0.04 0.93 0.88 2bmyA1 LEU 89 HD23 0.21 -0.00 -0.05 -0.04 0.89 1.01 2bmyA1 GLY 90 H 0.00 0.42 0.35 -0.55 8.43 8.66 2bmyA1 GLY 90 HA2 -0.11 -0.10 0.69 -0.51 4.01 3.98 2bmyA1 GLY 90 HA3 -0.05 0.19 0.35 -0.51 4.01 3.98 2bmyA1 LYS 91 H -0.02 0.24 0.12 -0.55 8.42 8.21 2bmyA1 LYS 91 HA -0.03 0.40 0.55 -0.75 4.32 4.49 2bmyA1 LYS 91 HB2 -0.12 -0.15 -0.12 -0.04 1.87 1.44 2bmyA1 LYS 91 HB3 -0.13 -0.03 -0.16 -0.04 1.79 1.43 2bmyA1 LYS 91 HG2 -0.05 0.15 -0.50 -0.04 1.46 1.01 2bmyA1 LYS 91 HG3 -0.05 0.19 -0.68 -0.04 1.46 0.87 2bmyA1 LYS 91 HD2 -0.09 -0.09 -0.26 -0.04 1.69 1.21 2bmyA1 LYS 91 HD3 -0.10 0.01 -0.26 -0.04 1.68 1.30 2bmyA1 LYS 91 HE2 -0.04 0.12 -0.41 -0.04 2.99 2.62 2bmyA1 LYS 91 HE3 -0.04 -0.07 -0.67 -0.04 2.99 2.17 2bmyA1 LEU 92 H -0.07 0.22 0.21 -0.55 8.37 8.19 2bmyA1 LEU 92 HA -0.20 0.16 0.80 -0.75 4.35 4.36 2bmyA1 LEU 92 HB2 0.06 0.07 -0.16 -0.04 1.64 1.56 2bmyA1 LEU 92 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.68 2bmyA1 LEU 92 HG -0.08 0.04 -0.28 -0.04 1.64 1.28 2bmyA1 LEU 92 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.80 2bmyA1 LEU 92 HD23 0.28 -0.02 -0.13 -0.04 0.89 0.98 2bmyA1 GLY 93 H -0.38 0.76 0.45 -0.55 8.43 8.71 2bmyA1 GLY 93 HA2 -0.17 0.12 0.86 -0.51 4.01 4.31 2bmyA1 GLY 93 HA3 -0.28 0.07 0.40 -0.51 4.01 3.70 2bmyA1 PHE 94 H 0.14 0.59 0.34 -0.55 8.34 8.85 2bmyA1 PHE 94 HA 0.05 0.23 0.85 -0.75 4.62 5.00 2bmyA1 PHE 94 HB2 0.08 -0.07 -0.01 -0.04 3.15 3.11 2bmyA1 PHE 94 HB3 0.10 0.04 0.08 -0.04 3.06 3.24 2bmyA1 PHE 94 HD2 0.14 0.01 -0.10 -0.04 7.28 7.29 2bmyA1 PHE 94 HE2 0.29 -0.02 -0.12 -0.04 7.38 7.49 2bmyA1 PHE 94 HZ 0.20 -0.03 -0.11 -0.04 7.32 7.34 2bmyA1 SER 95 H 0.22 0.49 0.27 -0.55 8.46 8.90 2bmyA1 SER 95 HA 0.19 0.15 1.10 -0.75 4.49 5.17 2bmyA1 SER 95 HB2 0.08 -0.03 -0.12 -0.04 3.95 3.84 2bmyA1 SER 95 HB3 0.07 0.11 -0.01 -0.04 3.93 4.05 2bmyA1 THR 96 H 0.17 0.76 0.39 -0.55 8.28 9.06 2bmyA1 THR 96 HA 0.14 0.30 1.17 -0.75 4.39 5.25 2bmyA1 THR 96 HB 0.12 -0.00 0.15 -0.04 4.32 4.54 2bmyA1 THR 96 HG23 0.20 0.01 -0.20 -0.04 1.22 1.19 2bmyA1 ASN 97 H 0.12 0.27 0.28 -0.55 8.53 8.66 2bmyA1 ASN 97 HA 0.07 0.14 0.47 -0.75 4.76 4.68 2bmyA1 ASN 97 HB2 0.09 0.04 0.26 -0.04 2.88 3.22 2bmyA1 ASN 97 HB3 0.11 0.06 0.17 -0.04 2.79 3.09 2bmyA1 ASN 97 HD21 0.07 0.06 0.09 -0.04 7.03 7.21 2bmyA1 ASN 97 HD22 0.07 0.04 -0.23 -0.04 7.74 7.58 2bmyA1 LYS 98 H 0.08 -0.01 -1.10 -0.55 8.42 6.84 2bmyA1 LYS 98 HA 0.04 0.19 0.78 -0.75 4.32 4.57 2bmyA1 LYS 98 HB2 0.05 -0.05 -0.25 -0.04 1.87 1.58 2bmyA1 LYS 98 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.75 2bmyA1 LYS 98 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 2bmyA1 LYS 98 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 2bmyA1 LYS 98 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2bmyA1 LYS 98 HD3 0.03 0.12 0.15 -0.04 1.68 1.94 2bmyA1 LYS 98 HE2 0.04 -0.05 -0.19 -0.04 2.99 2.75 2bmyA1 LYS 98 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 2bmyA1 LYS 99 H 0.09 0.02 0.14 -0.55 8.42 8.12 2bmyA1 LYS 99 HA -0.02 0.19 0.81 -0.75 4.32 4.54 2bmyA1 LYS 99 HB2 -0.05 0.08 -0.11 -0.04 1.87 1.74 2bmyA1 LYS 99 HB3 -0.04 -0.07 -0.03 -0.04 1.79 1.61 2bmyA1 LYS 99 HG2 -0.39 0.18 -0.20 -0.04 1.46 1.00 2bmyA1 LYS 99 HG3 -0.16 -0.04 0.15 -0.04 1.46 1.37 2bmyA1 LYS 99 HD2 -0.14 -0.02 0.00 -0.04 1.69 1.49 2bmyA1 LYS 99 HD3 -0.38 -0.06 -0.05 -0.04 1.68 1.16 2bmyA1 LYS 99 HE2 -0.48 0.13 0.06 -0.04 2.99 2.66 2bmyA1 LYS 99 HE3 -0.19 -0.01 0.07 -0.04 2.99 2.82 2bmyA1 ALA 100 H -0.09 0.20 0.19 -0.55 8.40 8.16 2bmyA1 ALA 100 HA 0.08 0.10 1.04 -0.75 4.34 4.80 2bmyA1 ALA 100 HB3 -0.04 0.02 0.06 -0.04 1.41 1.42 2bmyA1 TYR 101 H 0.24 1.04 0.47 -0.55 8.29 9.48 2bmyA1 TYR 101 HA 0.03 0.09 0.88 -0.75 4.56 4.81 2bmyA1 TYR 101 HB2 0.21 -0.04 0.12 -0.04 3.06 3.30 2bmyA1 TYR 101 HB3 0.34 -0.01 -0.02 -0.04 2.98 3.25 2bmyA1 TYR 101 HD2 0.17 0.04 -0.13 -0.04 7.15 7.19 2bmyA1 TYR 101 HE2 0.06 0.02 -0.04 -0.04 6.85 6.85 2bmyA1 GLY 102 H -0.21 0.12 0.12 -0.55 8.43 7.91 2bmyA1 GLY 102 HA2 -1.64 0.15 0.16 -0.51 4.01 2.17 2bmyA1 GLY 102 HA3 -1.44 0.01 0.51 -0.51 4.01 2.59 2bmyA1 PRO 103 HA -0.54 0.21 0.24 -0.51 4.44 3.84 2bmyA1 PRO 103 HB2 -0.21 -0.05 -0.18 -0.04 2.28 1.81 2bmyA1 PRO 103 HB3 -0.27 0.01 -0.17 -0.04 2.02 1.56 2bmyA1 PRO 103 HG2 -0.18 0.07 -0.09 -0.04 2.03 1.79 2bmyA1 PRO 103 HG3 -0.18 0.01 -0.07 -0.04 2.03 1.74 2bmyA1 PRO 103 HD2 -0.19 0.12 0.23 -0.04 3.68 3.80 2bmyA1 PRO 103 HD3 -0.22 0.05 0.11 -0.04 3.65 3.56 2bmyA1 PHE 104 H -0.19 0.43 0.27 -0.55 8.34 8.30 2bmyA1 PHE 104 HA -0.16 0.15 0.86 -0.75 4.62 4.72 2bmyA1 PHE 104 HB2 -0.03 0.01 0.13 -0.04 3.15 3.22 2bmyA1 PHE 104 HB3 -0.18 0.02 -0.01 -0.04 3.06 2.85 2bmyA1 PHE 104 HD2 -0.21 0.07 -0.01 -0.04 7.28 7.09 2bmyA1 PHE 104 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 2bmyA1 PHE 104 HZ 0.15 -0.03 0.00 -0.04 7.32 7.40 2bmyA1 GLY 105 H 0.08 0.19 0.11 -0.55 8.43 8.26 2bmyA1 GLY 105 HA2 0.05 -0.01 0.14 -0.51 4.01 3.68 2bmyA1 GLY 105 HA3 0.02 0.33 0.75 -0.51 4.01 4.60 2bmyA1 ASN 106 H -0.01 0.48 0.17 -0.55 8.53 8.63 2bmyA1 ASN 106 HA -0.00 0.18 0.96 -0.75 4.76 5.15 2bmyA1 ASN 106 HB2 0.03 -0.04 0.16 -0.04 2.88 2.99 2bmyA1 ASN 106 HB3 0.02 -0.07 0.19 -0.04 2.79 2.89 2bmyA1 ASN 106 HD21 0.06 -0.06 -0.08 -0.04 7.03 6.90 2bmyA1 ASN 106 HD22 0.05 0.03 -0.10 -0.04 7.74 7.68 2bmyA1 THR 107 H -0.03 0.35 0.32 -0.55 8.28 8.37 2bmyA1 THR 107 HA 0.01 0.10 0.92 -0.75 4.39 4.66 2bmyA1 THR 107 HB -0.05 -0.13 0.14 -0.04 4.32 4.25 2bmyA1 THR 107 HG23 0.05 0.03 -0.06 -0.04 1.22 1.21 2bmyA1 GLY 108 H -0.01 0.13 0.13 -0.55 8.43 8.14 2bmyA1 GLY 108 HA2 -0.03 0.11 0.53 -0.51 4.01 4.11 2bmyA1 GLY 108 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 2bmyA1 GLY 109 H -0.03 0.25 0.05 -0.55 8.43 8.16 2bmyA1 GLY 109 HA2 0.00 0.05 0.44 -0.51 4.01 3.99 2bmyA1 GLY 109 HA3 0.01 0.14 0.13 -0.51 4.01 3.77 2bmyA1 THR 110 H 0.03 0.39 0.30 -0.55 8.28 8.45 2bmyA1 THR 110 HA 0.01 0.08 0.55 -0.75 4.39 4.28 2bmyA1 THR 110 HB 0.05 0.07 0.12 -0.04 4.32 4.52 2bmyA1 THR 110 HG23 0.03 -0.01 0.13 -0.04 1.22 1.33 2bmyA1 PRO 111 HA -0.09 0.15 0.77 -0.51 4.44 4.75 2bmyA1 PRO 111 HB2 -0.13 0.02 0.09 -0.04 2.28 2.22 2bmyA1 PRO 111 HB3 -0.11 0.02 0.15 -0.04 2.02 2.04 2bmyA1 PRO 111 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.04 2bmyA1 PRO 111 HG3 -0.05 0.02 0.10 -0.04 2.03 2.06 2bmyA1 PRO 111 HD2 -0.00 0.01 0.31 -0.04 3.68 3.95 2bmyA1 PRO 111 HD3 -0.03 0.31 0.38 -0.04 3.65 4.28 2bmyA1 PHE 112 H -0.42 0.54 0.39 -0.55 8.34 8.30 2bmyA1 PHE 112 HA -0.20 0.12 0.57 -0.75 4.62 4.36 2bmyA1 PHE 112 HB2 -0.74 -0.00 0.11 -0.04 3.15 2.48 2bmyA1 PHE 112 HB3 -0.26 0.08 -0.18 -0.04 3.06 2.65 2bmyA1 PHE 112 HD2 -0.71 0.04 -0.31 -0.04 7.28 6.25 2bmyA1 PHE 112 HE2 -0.39 0.06 -0.28 -0.04 7.38 6.72 2bmyA1 PHE 112 HZ -0.21 0.03 -0.22 -0.04 7.32 6.89 2bmyA1 SER 113 H -0.11 0.31 0.21 -0.55 8.46 8.32 2bmyA1 SER 113 HA -0.35 0.12 0.73 -0.75 4.49 4.24 2bmyA1 SER 113 HB2 -0.13 0.00 -0.03 -0.04 3.95 3.75 2bmyA1 SER 113 HB3 -0.22 0.05 0.05 -0.04 3.93 3.77 2bmyA1 LEU 114 H -0.15 0.25 0.03 -0.55 8.37 7.95 2bmyA1 LEU 114 HA 0.01 0.23 0.88 -0.75 4.35 4.71 2bmyA1 LEU 114 HB2 -0.17 -0.00 -0.13 -0.04 1.64 1.30 2bmyA1 LEU 114 HB3 -0.03 -0.06 0.20 -0.04 1.64 1.71 2bmyA1 LEU 114 HG 0.10 0.00 -0.17 -0.04 1.64 1.53 2bmyA1 LEU 114 HD13 0.26 0.02 -0.04 -0.04 0.93 1.13 2bmyA1 LEU 114 HD23 0.26 -0.02 -0.11 -0.04 0.89 0.99 2bmyA1 PRO 115 HA 0.00 0.07 0.62 -0.51 4.44 4.63 2bmyA1 PRO 115 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 2bmyA1 PRO 115 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 2bmyA1 PRO 115 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2bmyA1 PRO 115 HG3 -0.01 0.04 0.01 -0.04 2.03 2.02 2bmyA1 PRO 115 HD2 -0.00 0.19 -0.02 -0.04 3.68 3.81 2bmyA1 PRO 115 HD3 -0.05 0.03 -0.14 -0.04 3.65 3.45 2bmyA1 ILE 116 H 0.03 0.55 0.17 -0.55 8.25 8.46 2bmyA1 ILE 116 HA 0.04 0.11 0.84 -0.75 4.18 4.41 2bmyA1 ILE 116 HB 0.05 0.07 0.01 -0.04 1.89 1.98 2bmyA1 ILE 116 HG12 0.06 0.01 -0.30 -0.04 1.49 1.22 2bmyA1 ILE 116 HG13 0.06 0.10 -0.40 -0.04 1.21 0.94 2bmyA1 ILE 116 HG23 0.03 -0.02 -0.56 -0.04 0.93 0.34 2bmyA1 ILE 116 HD13 0.08 -0.03 -0.27 -0.04 0.88 0.62 2bmyA1 ALA 117 H 0.02 0.20 -0.02 -0.55 8.40 8.05 2bmyA1 ALA 117 HA 0.02 0.06 0.37 -0.75 4.34 4.03 2bmyA1 ALA 117 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2bmyA1 ALA 118 H 0.01 0.11 -0.26 -0.55 8.40 7.73 2bmyA1 ALA 118 HA -0.00 0.14 0.67 -0.75 4.34 4.40 2bmyA1 ALA 118 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.33 2bmyA1 GLY 119 H -0.02 0.20 0.13 -0.55 8.43 8.19 2bmyA1 GLY 119 HA2 -0.04 0.20 0.47 -0.51 4.01 4.13 2bmyA1 GLY 119 HA3 -0.01 0.09 0.86 -0.51 4.01 4.44 2bmyA1 LYS 120 H -0.01 0.46 0.41 -0.55 8.42 8.72 2bmyA1 LYS 120 HA 0.04 0.19 0.78 -0.75 4.32 4.59 2bmyA1 LYS 120 HB2 0.07 -0.03 0.12 -0.04 1.87 1.99 2bmyA1 LYS 120 HB3 -0.07 0.02 -0.26 -0.04 1.79 1.44 2bmyA1 LYS 120 HG2 -0.08 -0.00 -0.05 -0.04 1.46 1.29 2bmyA1 LYS 120 HG3 -0.00 0.09 -0.45 -0.04 1.46 1.05 2bmyA1 LYS 120 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.64 2bmyA1 LYS 120 HD3 -0.49 -0.00 -0.10 -0.04 1.68 1.04 2bmyA1 LYS 120 HE2 -0.12 -0.09 -0.13 -0.04 2.99 2.61 2bmyA1 LYS 120 HE3 -0.02 0.03 -0.10 -0.04 2.99 2.86 2bmyA1 ILE 121 H 0.07 0.61 0.37 -0.55 8.25 8.75 2bmyA1 ILE 121 HA 0.01 0.22 0.78 -0.75 4.18 4.43 2bmyA1 ILE 121 HB 0.05 -0.06 0.20 -0.04 1.89 2.03 2bmyA1 ILE 121 HG12 0.08 0.02 -0.03 -0.04 1.49 1.51 2bmyA1 ILE 121 HG13 0.10 0.02 -0.06 -0.04 1.21 1.23 2bmyA1 ILE 121 HG23 -0.30 -0.02 -0.01 -0.04 0.93 0.56 2bmyA1 ILE 121 HD13 0.30 -0.02 -0.11 -0.04 0.88 1.01 2bmyA1 SER 122 H -0.03 0.60 0.40 -0.55 8.46 8.89 2bmyA1 SER 122 HA -0.03 0.18 0.95 -0.75 4.49 4.83 2bmyA1 SER 122 HB2 -0.03 0.06 0.07 -0.04 3.95 4.00 2bmyA1 SER 122 HB3 -0.01 0.03 -0.18 -0.04 3.93 3.73 2bmyA1 GLY 123 H -0.17 0.19 0.33 -0.55 8.43 8.24 2bmyA1 GLY 123 HA2 -0.24 0.13 0.49 -0.51 4.01 3.89 2bmyA1 GLY 123 HA3 -0.29 0.14 0.30 -0.51 4.01 3.65 2bmyA1 PHE 124 H 0.13 0.27 0.18 -0.55 8.34 8.37 2bmyA1 PHE 124 HA 0.21 0.34 1.02 -0.75 4.62 5.44 2bmyA1 PHE 124 HB2 0.14 -0.06 -0.03 -0.04 3.15 3.16 2bmyA1 PHE 124 HB3 0.18 0.04 0.10 -0.04 3.06 3.34 2bmyA1 PHE 124 HD2 0.13 0.05 -0.07 -0.04 7.28 7.35 2bmyA1 PHE 124 HE2 0.25 0.00 -0.13 -0.04 7.38 7.46 2bmyA1 PHE 124 HZ -0.24 -0.01 -0.11 -0.04 7.32 6.92 2bmyA1 PHE 125 H -0.02 0.54 0.32 -0.55 8.34 8.62 2bmyA1 PHE 125 HA -0.51 0.01 0.38 -0.75 4.62 3.75 2bmyA1 PHE 125 HB2 -0.24 0.15 0.26 -0.04 3.15 3.28 2bmyA1 PHE 125 HB3 0.03 0.04 -0.15 -0.04 3.06 2.94 2bmyA1 PHE 125 HD2 -0.22 -0.01 -0.41 -0.04 7.28 6.61 2bmyA1 PHE 125 HE2 -0.27 0.12 -0.27 -0.04 7.38 6.92 2bmyA1 PHE 125 HZ -0.30 0.13 -0.66 -0.04 7.32 6.45 2bmyA1 GLY 126 H -0.84 0.80 0.37 -0.55 8.43 8.21 2bmyA1 GLY 126 HA2 -0.39 -0.02 0.13 -0.51 4.01 3.22 2bmyA1 GLY 126 HA3 -0.61 0.32 0.75 -0.51 4.01 3.96 2bmyA1 ARG 127 H 0.05 0.50 0.32 -0.55 8.46 8.77 2bmyA1 ARG 127 HA 0.20 0.33 0.99 -0.75 4.34 5.10 2bmyA1 ARG 127 HB2 0.08 -0.09 0.02 -0.04 1.90 1.87 2bmyA1 ARG 127 HB3 0.10 0.16 -0.20 -0.04 1.80 1.82 2bmyA1 ARG 127 HG2 0.02 -0.02 -0.31 -0.04 1.67 1.32 2bmyA1 ARG 127 HG3 -0.03 -0.18 -0.48 -0.04 1.67 0.94 2bmyA1 ARG 127 HD2 -0.00 -0.07 -0.17 -0.04 3.22 2.93 2bmyA1 ARG 127 HD3 0.03 0.21 -0.11 -0.04 3.22 3.31 2bmyA1 GLY 128 H 0.26 0.85 0.42 -0.55 8.43 9.41 2bmyA1 GLY 128 HA2 0.17 0.12 1.14 -0.51 4.01 4.92 2bmyA1 GLY 128 HA3 0.13 -0.03 0.45 -0.51 4.01 4.04 2bmyA1 GLY 129 H 0.07 0.54 0.08 -0.55 8.43 8.58 2bmyA1 GLY 129 HA2 0.03 0.13 0.60 -0.51 4.01 4.26 2bmyA1 GLY 129 HA3 0.06 -0.10 0.43 -0.51 4.01 3.89 2bmyA1 LYS 130 H -0.04 0.11 0.16 -0.55 8.42 8.10 2bmyA1 LYS 130 HA -0.26 0.10 0.57 -0.75 4.32 3.97 2bmyA1 LYS 130 HB2 -0.20 0.01 0.13 -0.04 1.87 1.77 2bmyA1 LYS 130 HB3 -0.68 -0.00 0.05 -0.04 1.79 1.12 2bmyA1 LYS 130 HG2 -1.04 -0.03 0.01 -0.04 1.46 0.36 2bmyA1 LYS 130 HG3 -0.33 0.01 0.10 -0.04 1.46 1.20 2bmyA1 LYS 130 HD2 -0.09 0.02 0.02 -0.04 1.69 1.60 2bmyA1 LYS 130 HD3 -0.16 0.01 -0.02 -0.04 1.68 1.47 2bmyA1 LYS 130 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 2bmyA1 LYS 130 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 2bmyA1 PHE 131 H 0.06 -0.04 -0.08 -0.55 8.34 7.73 2bmyA1 PHE 131 HA 0.03 0.35 0.90 -0.75 4.62 5.14 2bmyA1 PHE 131 HB2 0.03 -0.03 -0.12 -0.04 3.15 2.99 2bmyA1 PHE 131 HB3 -0.00 0.25 0.17 -0.04 3.06 3.44 2bmyA1 PHE 131 HD2 0.04 -0.02 -0.13 -0.04 7.28 7.13 2bmyA1 PHE 131 HE2 0.13 -0.00 -0.07 -0.04 7.38 7.40 2bmyA1 PHE 131 HZ 0.25 0.02 -0.06 -0.04 7.32 7.48 2bmyA1 LEU 132 H 0.23 0.63 0.18 -0.55 8.37 8.87 2bmyA1 LEU 132 HA 0.16 0.08 0.77 -0.75 4.35 4.61 2bmyA1 LEU 132 HB2 0.14 0.00 -0.28 -0.04 1.64 1.46 2bmyA1 LEU 132 HB3 0.14 0.01 0.13 -0.04 1.64 1.88 2bmyA1 LEU 132 HG 0.19 -0.00 -0.27 -0.04 1.64 1.51 2bmyA1 LEU 132 HD13 0.18 0.01 -0.14 -0.04 0.93 0.94 2bmyA1 LEU 132 HD23 0.17 -0.01 -0.19 -0.04 0.89 0.82 2bmyA1 ASP 133 H 0.17 0.31 0.21 -0.55 8.40 8.54 2bmyA1 ASP 133 HA 0.12 -0.02 0.57 -0.75 4.63 4.55 2bmyA1 ASP 133 HB2 0.13 0.08 -0.05 -0.04 2.71 2.83 2bmyA1 ASP 133 HB3 0.09 0.12 -0.08 -0.04 2.70 2.78 2bmyA1 ALA 134 H 0.15 0.44 0.23 -0.55 8.40 8.67 2bmyA1 ALA 134 HA 0.07 0.41 0.86 -0.75 4.34 4.92 2bmyA1 ALA 134 HB3 -0.02 -0.03 -0.31 -0.04 1.41 1.01 2bmyA1 ILE 135 H 0.03 0.57 0.31 -0.55 8.25 8.61 2bmyA1 ILE 135 HA -0.08 0.28 1.05 -0.75 4.18 4.67 2bmyA1 ILE 135 HB 0.21 -0.01 -0.15 -0.04 1.89 1.89 2bmyA1 ILE 135 HG12 0.28 0.12 0.02 -0.04 1.49 1.87 2bmyA1 ILE 135 HG13 0.31 0.00 0.13 -0.04 1.21 1.61 2bmyA1 ILE 135 HG23 0.19 0.00 -0.05 -0.04 0.93 1.04 2bmyA1 ILE 135 HD13 0.30 -0.02 -0.08 -0.04 0.88 1.04 2bmyA1 GLY 136 H -0.50 0.72 0.44 -0.55 8.43 8.54 2bmyA1 GLY 136 HA2 -0.19 0.08 0.84 -0.51 4.01 4.23 2bmyA1 GLY 136 HA3 -1.44 0.05 0.22 -0.51 4.01 2.33 2bmyA1 VAL 137 H 0.02 0.62 0.27 -0.55 8.24 8.61 2bmyA1 VAL 137 HA 0.09 0.18 0.97 -0.75 4.13 4.61 2bmyA1 VAL 137 HB -0.01 0.05 0.14 -0.04 2.12 2.25 2bmyA1 VAL 137 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.83 2bmyA1 VAL 137 HG23 0.19 -0.02 -0.10 -0.04 0.95 0.98 2bmyA1 TYR 138 H 0.18 0.31 0.17 -0.55 8.29 8.41 2bmyA1 TYR 138 HA 0.02 0.33 0.89 -0.75 4.56 5.04 2bmyA1 TYR 138 HB2 -0.08 -0.20 0.04 -0.04 3.06 2.79 2bmyA1 TYR 138 HB3 -0.04 0.12 -0.06 -0.04 2.98 2.96 2bmyA1 TYR 138 HD2 0.00 -0.03 -0.31 -0.04 7.15 6.76 2bmyA1 TYR 138 HE2 -0.04 0.05 -0.16 -0.04 6.85 6.66 2bmyA1 LEU 139 H 0.06 0.60 0.39 -0.55 8.37 8.88 2bmyA1 LEU 139 HA 0.04 0.34 1.18 -0.75 4.35 5.16 2bmyA1 LEU 139 HB2 0.03 -0.03 0.04 -0.04 1.64 1.64 2bmyA1 LEU 139 HB3 0.03 0.02 0.09 -0.04 1.64 1.73 2bmyA1 LEU 139 HG 0.06 -0.03 -0.28 -0.04 1.64 1.35 2bmyA1 LEU 139 HD13 0.06 -0.00 -0.12 -0.04 0.93 0.83 2bmyA1 LEU 139 HD23 0.07 0.04 -0.25 -0.04 0.89 0.71 2bmyA1 GLU 140 H 0.01 0.45 0.37 -0.55 8.60 8.88 2bmyA1 GLU 140 HA 0.01 0.12 0.44 -0.75 4.29 4.10 2bmyA1 GLU 140 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 2bmyA1 GLU 140 HB3 0.02 0.12 -0.13 -0.04 1.99 1.95 2bmyA1 GLU 140 HG2 -0.02 0.01 -0.19 -0.04 2.34 2.10 2bmyA1 GLU 140 HG3 -0.05 -0.10 -0.28 -0.04 2.34 1.87 2bmyA1 PRO 141 HA -0.03 0.09 0.19 -0.51 4.44 4.18 2bmyA1 PRO 141 HB2 -0.04 0.04 0.06 -0.04 2.28 2.30 2bmyA1 PRO 141 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 2bmyA1 PRO 141 HG2 -0.01 0.06 0.06 -0.04 2.03 2.09 2bmyA1 PRO 141 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 2bmyA1 PRO 141 HD2 -0.02 0.14 0.15 -0.04 3.68 3.91 2bmyA1 PRO 141 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93