============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 14 0.840 4.532 -4.872 -1.022 -99.200 -91.000 PHE 21 1.000 -3.207 -12.605 -5.337 -99.200 -91.000 TRP 22 1.040 -2.529 -8.212 -7.928 -99.200 -91.000 TRP6 22 1.020 -4.877 -8.381 -7.780 -99.200 -91.000 TYR 42 0.840 10.201 -1.751 0.906 -99.200 -91.000 TYR 54 0.840 -6.487 -1.823 7.261 -99.200 -91.000 TRP 63 1.040 -5.099 4.466 7.752 -99.200 -91.000 TRP6 63 1.020 -3.852 2.989 6.399 -99.200 -91.000 HIS 71 0.900 10.986 13.112 3.811 -99.200 -91.000 TYR 72 0.840 3.006 10.109 -0.070 -99.200 -91.000 HIS 85 0.900 -3.837 3.790 -4.769 -99.200 -91.000 TYR 86 0.840 -3.243 -2.736 3.497 -99.200 -91.000 TYR 91 0.840 -9.678 -7.883 -0.208 -99.200 -91.000 TYR 93 0.840 1.333 -8.879 -1.462 -99.200 -91.000 PHE 96 1.000 -2.513 -16.037 -2.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqeA8 GLY 72 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 2yqeA8 GLY 72 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 2yqeA8 SER 73 H 0.00 0.25 0.11 -0.55 8.46 8.28 2yqeA8 SER 73 HA 0.00 0.07 0.48 -0.75 4.49 4.29 2yqeA8 SER 73 HB2 0.00 -0.12 0.10 -0.04 3.95 3.88 2yqeA8 SER 73 HB3 0.00 0.20 -0.29 -0.04 3.93 3.80 2yqeA8 SER 74 H 0.00 0.10 0.13 -0.55 8.46 8.14 2yqeA8 SER 74 HA 0.00 0.17 0.60 -0.75 4.49 4.51 2yqeA8 SER 74 HB2 0.00 0.05 -0.04 -0.04 3.95 3.92 2yqeA8 SER 74 HB3 0.00 0.03 0.06 -0.04 3.93 3.99 2yqeA8 GLY 75 H 0.00 -0.02 0.02 -0.55 8.43 7.89 2yqeA8 GLY 75 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 2yqeA8 GLY 75 HA3 -0.00 0.16 0.37 -0.51 4.01 4.03 2yqeA8 SER 76 H -0.00 0.04 0.06 -0.55 8.46 8.01 2yqeA8 SER 76 HA -0.00 0.01 0.30 -0.75 4.49 4.04 2yqeA8 SER 76 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 2yqeA8 SER 76 HB3 -0.00 0.01 0.13 -0.04 3.93 4.02 2yqeA8 SER 77 H -0.00 0.13 0.23 -0.55 8.46 8.27 2yqeA8 SER 77 HA -0.00 0.11 0.95 -0.75 4.49 4.78 2yqeA8 SER 77 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 2yqeA8 SER 77 HB3 -0.01 -0.08 -0.10 -0.04 3.93 3.70 2yqeA8 GLY 78 H -0.01 0.15 0.06 -0.55 8.43 8.09 2yqeA8 GLY 78 HA2 -0.01 0.12 0.48 -0.51 4.01 4.09 2yqeA8 GLY 78 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.86 2yqeA8 THR 79 H -0.01 0.15 0.12 -0.55 8.28 7.98 2yqeA8 THR 79 HA -0.03 0.08 0.78 -0.75 4.39 4.46 2yqeA8 THR 79 HB -0.02 0.04 0.03 -0.04 4.32 4.33 2yqeA8 THR 79 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 2yqeA8 ARG 80 H -0.06 0.00 0.13 -0.55 8.46 7.98 2yqeA8 ARG 80 HA -0.03 0.28 0.89 -0.75 4.34 4.73 2yqeA8 ARG 80 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.87 2yqeA8 ARG 80 HB3 -0.02 0.06 -0.01 -0.04 1.80 1.78 2yqeA8 ARG 80 HG2 -0.02 -0.02 -0.61 -0.04 1.67 0.98 2yqeA8 ARG 80 HG3 -0.01 0.08 -0.13 -0.04 1.67 1.57 2yqeA8 ARG 80 HD2 -0.01 0.00 0.06 -0.04 3.22 3.23 2yqeA8 ARG 80 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 2yqeA8 VAL 81 H -0.09 0.16 0.20 -0.55 8.24 7.96 2yqeA8 VAL 81 HA -0.07 0.20 0.66 -0.75 4.13 4.16 2yqeA8 VAL 81 HB -0.22 -0.03 0.16 -0.04 2.12 1.99 2yqeA8 VAL 81 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.82 2yqeA8 VAL 81 HG23 -0.02 0.04 0.05 -0.04 0.95 0.98 2yqeA8 LYS 82 H -0.33 0.10 0.09 -0.55 8.42 7.72 2yqeA8 LYS 82 HA -0.77 0.04 0.30 -0.75 4.32 3.14 2yqeA8 LYS 82 HB2 -0.15 -0.07 0.07 -0.04 1.87 1.68 2yqeA8 LYS 82 HB3 -0.09 0.07 -0.04 -0.04 1.79 1.68 2yqeA8 LYS 82 HG2 0.01 -0.06 0.06 -0.04 1.46 1.44 2yqeA8 LYS 82 HG3 -0.44 0.00 0.09 -0.04 1.46 1.07 2yqeA8 LYS 82 HD2 -0.01 0.04 0.05 -0.04 1.69 1.73 2yqeA8 LYS 82 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 2yqeA8 LYS 82 HE2 0.07 0.07 0.01 -0.04 2.99 3.10 2yqeA8 LYS 82 HE3 0.23 -0.11 0.03 -0.04 2.99 3.10 2yqeA8 LEU 83 H -0.10 -0.01 -1.17 -0.55 8.37 6.55 2yqeA8 LEU 83 HA -0.01 0.05 0.40 -0.75 4.35 4.04 2yqeA8 LEU 83 HB2 -0.03 0.23 -0.01 -0.04 1.64 1.79 2yqeA8 LEU 83 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.55 2yqeA8 LEU 83 HG -0.03 -0.16 -0.20 -0.04 1.64 1.21 2yqeA8 LEU 83 HD13 -0.01 0.05 -0.07 -0.04 0.93 0.85 2yqeA8 LEU 83 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2yqeA8 ASN 84 H -0.03 0.32 0.06 -0.55 8.53 8.34 2yqeA8 ASN 84 HA 0.02 0.04 0.33 -0.75 4.76 4.40 2yqeA8 ASN 84 HB2 0.01 0.03 0.20 -0.04 2.88 3.08 2yqeA8 ASN 84 HB3 0.04 -0.06 0.16 -0.04 2.79 2.90 2yqeA8 ASN 84 HD21 0.06 -0.02 0.01 -0.04 7.03 7.03 2yqeA8 ASN 84 HD22 0.06 0.04 -0.03 -0.04 7.74 7.76 2yqeA8 TYR 85 H 0.14 0.21 -0.19 -0.55 8.29 7.90 2yqeA8 TYR 85 HA 0.10 0.04 0.32 -0.75 4.56 4.26 2yqeA8 TYR 85 HB2 0.16 -0.02 0.06 -0.04 3.06 3.22 2yqeA8 TYR 85 HB3 0.07 0.06 0.00 -0.04 2.98 3.07 2yqeA8 TYR 85 HD2 0.14 0.00 -0.12 -0.04 7.15 7.13 2yqeA8 TYR 85 HE2 0.15 -0.01 -0.06 -0.04 6.85 6.88 2yqeA8 LEU 86 H 0.13 0.28 -0.41 -0.55 8.37 7.83 2yqeA8 LEU 86 HA 0.03 -0.01 0.44 -0.75 4.35 4.05 2yqeA8 LEU 86 HB2 0.03 0.07 0.25 -0.04 1.64 1.95 2yqeA8 LEU 86 HB3 0.04 -0.03 0.05 -0.04 1.64 1.65 2yqeA8 LEU 86 HG 0.10 0.19 0.17 -0.04 1.64 2.06 2yqeA8 LEU 86 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.87 2yqeA8 LEU 86 HD23 0.10 -0.03 -0.01 -0.04 0.89 0.91 2yqeA8 ASP 87 H 0.02 0.56 0.13 -0.55 8.40 8.57 2yqeA8 ASP 87 HA 0.02 -0.03 0.34 -0.75 4.63 4.21 2yqeA8 ASP 87 HB2 0.02 0.08 0.06 -0.04 2.71 2.83 2yqeA8 ASP 87 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 2yqeA8 GLN 88 H -0.01 0.44 -0.89 -0.55 8.47 7.46 2yqeA8 GLN 88 HA 0.06 0.07 0.56 -0.75 4.36 4.29 2yqeA8 GLN 88 HB2 -0.06 0.13 0.16 -0.04 2.15 2.35 2yqeA8 GLN 88 HB3 0.18 -0.00 0.00 -0.04 2.02 2.16 2yqeA8 GLN 88 HG2 0.04 0.01 -0.11 -0.04 2.40 2.30 2yqeA8 GLN 88 HG3 0.07 -0.09 -0.14 -0.04 2.39 2.19 2yqeA8 GLN 88 HE21 0.04 -0.01 -0.11 -0.04 6.97 6.85 2yqeA8 GLN 88 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 2yqeA8 ILE 89 H -0.41 0.63 0.26 -0.55 8.25 8.17 2yqeA8 ILE 89 HA -0.28 0.03 0.40 -0.75 4.18 3.57 2yqeA8 ILE 89 HB -1.47 0.00 0.17 -0.04 1.89 0.56 2yqeA8 ILE 89 HG12 0.35 -0.02 -0.06 -0.04 1.49 1.71 2yqeA8 ILE 89 HG13 -0.09 -0.01 0.14 -0.04 1.21 1.21 2yqeA8 ILE 89 HG23 -0.12 0.05 0.06 -0.04 0.93 0.88 2yqeA8 ILE 89 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.76 2yqeA8 ALA 90 H -0.00 0.72 -0.39 -0.55 8.40 8.18 2yqeA8 ALA 90 HA 0.21 0.00 0.54 -0.75 4.34 4.34 2yqeA8 ALA 90 HB3 0.05 0.01 0.00 -0.04 1.41 1.43 2yqeA8 LYS 91 H 0.07 0.44 -0.12 -0.55 8.42 8.25 2yqeA8 LYS 91 HA 0.06 -0.04 0.36 -0.75 4.32 3.93 2yqeA8 LYS 91 HB2 0.06 0.10 0.27 -0.04 1.87 2.26 2yqeA8 LYS 91 HB3 0.10 0.11 0.22 -0.04 1.79 2.18 2yqeA8 LYS 91 HG2 0.09 -0.00 -0.04 -0.04 1.46 1.47 2yqeA8 LYS 91 HG3 0.05 -0.06 0.11 -0.04 1.46 1.52 2yqeA8 LYS 91 HD2 0.05 -0.05 0.02 -0.04 1.69 1.66 2yqeA8 LYS 91 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 2yqeA8 LYS 91 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.94 2yqeA8 LYS 91 HE3 0.10 0.07 -0.04 -0.04 2.99 3.08 2yqeA8 PHE 92 H 0.17 0.20 -0.93 -0.55 8.34 7.23 2yqeA8 PHE 92 HA -0.08 0.12 0.68 -0.75 4.62 4.58 2yqeA8 PHE 92 HB2 0.11 -0.01 0.00 -0.04 3.15 3.21 2yqeA8 PHE 92 HB3 -0.11 0.11 0.09 -0.04 3.06 3.10 2yqeA8 PHE 92 HD2 -0.93 0.03 0.02 -0.04 7.28 6.36 2yqeA8 PHE 92 HE2 -1.27 -0.04 -0.09 -0.04 7.38 5.94 2yqeA8 PHE 92 HZ -0.75 -0.02 -0.09 -0.04 7.32 6.42 2yqeA8 TRP 93 H -0.01 0.35 0.09 -0.55 7.97 7.86 2yqeA8 TRP 93 HA -0.65 -0.01 0.53 -0.75 4.62 3.73 2yqeA8 TRP 93 HB2 -0.12 -0.06 0.22 -0.04 3.23 3.23 2yqeA8 TRP 93 HB3 -0.16 0.27 -0.12 -0.04 3.23 3.18 2yqeA8 TRP 93 HD1 -0.04 -0.01 -0.05 -0.04 7.22 7.08 2yqeA8 TRP 93 HE1 0.05 -0.04 0.07 -0.04 10.20 10.24 2yqeA8 TRP 93 HE3 -0.31 -0.03 0.08 -0.04 7.59 7.28 2yqeA8 TRP 93 HZ2 0.08 0.05 0.19 -0.04 7.44 7.72 2yqeA8 TRP 93 HZ3 -0.14 -0.02 0.03 -0.04 7.13 6.96 2yqeA8 TRP 93 HH2 -0.00 0.03 0.07 -0.04 7.19 7.25 2yqeA8 GLU 94 H 0.09 0.64 0.07 -0.55 8.60 8.86 2yqeA8 GLU 94 HA 0.02 0.01 0.13 -0.75 4.29 3.70 2yqeA8 GLU 94 HB2 0.01 -0.04 -0.02 -0.04 2.09 2.00 2yqeA8 GLU 94 HB3 0.03 -0.07 0.02 -0.04 1.99 1.94 2yqeA8 GLU 94 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 2yqeA8 GLU 94 HG3 -0.00 0.09 -0.31 -0.04 2.34 2.08 2yqeA8 ILE 95 H -0.09 0.12 -1.03 -0.55 8.25 6.70 2yqeA8 ILE 95 HA -0.04 0.05 0.50 -0.75 4.18 3.93 2yqeA8 ILE 95 HB -0.17 0.18 0.14 -0.04 1.89 2.01 2yqeA8 ILE 95 HG12 -0.01 -0.09 -0.00 -0.04 1.49 1.35 2yqeA8 ILE 95 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.15 2yqeA8 ILE 95 HG23 -0.06 -0.03 -0.07 -0.04 0.93 0.73 2yqeA8 ILE 95 HD13 0.05 -0.03 0.09 -0.04 0.88 0.95 2yqeA8 GLN 96 H -0.32 0.39 0.12 -0.55 8.47 8.11 2yqeA8 GLN 96 HA -0.15 -0.02 0.38 -0.75 4.36 3.81 2yqeA8 GLN 96 HB2 -0.06 0.06 0.21 -0.04 2.15 2.31 2yqeA8 GLN 96 HB3 -0.08 -0.08 0.11 -0.04 2.02 1.93 2yqeA8 GLN 96 HG2 -1.17 0.30 0.18 -0.04 2.40 1.68 2yqeA8 GLN 96 HG3 -0.94 -0.08 0.05 -0.04 2.39 1.38 2yqeA8 GLN 96 HE21 -0.43 0.11 0.07 -0.04 6.97 6.68 2yqeA8 GLN 96 HE22 -0.21 -0.04 0.00 -0.04 7.69 7.40 2yqeA8 GLY 97 H -0.03 0.43 -0.69 -0.55 8.43 7.59 2yqeA8 GLY 97 HA2 -0.02 0.05 0.24 -0.51 4.01 3.77 2yqeA8 GLY 97 HA3 -0.01 0.11 0.82 -0.51 4.01 4.42 2yqeA8 SER 98 H 0.05 0.13 -0.09 -0.55 8.46 8.00 2yqeA8 SER 98 HA -0.05 0.10 0.78 -0.75 4.49 4.57 2yqeA8 SER 98 HB2 -0.09 -0.00 0.05 -0.04 3.95 3.87 2yqeA8 SER 98 HB3 -0.22 0.03 0.02 -0.04 3.93 3.72 2yqeA8 SER 99 H -0.09 0.07 0.08 -0.55 8.46 7.98 2yqeA8 SER 99 HA -0.02 0.12 0.41 -0.75 4.49 4.25 2yqeA8 SER 99 HB2 -0.08 -0.01 0.00 -0.04 3.95 3.82 2yqeA8 SER 99 HB3 -0.05 -0.04 0.08 -0.04 3.93 3.88 2yqeA8 LEU 100 H -0.03 0.12 0.11 -0.55 8.37 8.02 2yqeA8 LEU 100 HA -0.26 0.16 0.72 -0.75 4.35 4.21 2yqeA8 LEU 100 HB2 0.10 0.02 0.07 -0.04 1.64 1.78 2yqeA8 LEU 100 HB3 0.00 -0.03 0.16 -0.04 1.64 1.73 2yqeA8 LEU 100 HG -0.02 0.00 -0.39 -0.04 1.64 1.19 2yqeA8 LEU 100 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 2yqeA8 LEU 100 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2yqeA8 LYS 101 H -0.28 0.25 0.17 -0.55 8.42 8.01 2yqeA8 LYS 101 HA -0.09 0.16 0.91 -0.75 4.32 4.55 2yqeA8 LYS 101 HB2 -0.16 0.03 -0.12 -0.04 1.87 1.58 2yqeA8 LYS 101 HB3 -0.17 0.00 -0.02 -0.04 1.79 1.56 2yqeA8 LYS 101 HG2 -0.08 0.01 -0.16 -0.04 1.46 1.19 2yqeA8 LYS 101 HG3 -0.08 0.01 0.01 -0.04 1.46 1.37 2yqeA8 LYS 101 HD2 -0.08 0.01 -0.07 -0.04 1.69 1.51 2yqeA8 LYS 101 HD3 -0.10 0.00 -0.07 -0.04 1.68 1.46 2yqeA8 LYS 101 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2yqeA8 LYS 101 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.87 2yqeA8 ILE 102 H -0.06 0.19 0.12 -0.55 8.25 7.95 2yqeA8 ILE 102 HA -0.08 0.21 1.00 -0.75 4.18 4.56 2yqeA8 ILE 102 HB -0.02 -0.02 0.15 -0.04 1.89 1.95 2yqeA8 ILE 102 HG12 -0.02 -0.04 -0.29 -0.04 1.49 1.10 2yqeA8 ILE 102 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.12 2yqeA8 ILE 102 HG23 -0.01 -0.01 0.08 -0.04 0.93 0.95 2yqeA8 ILE 102 HD13 0.02 0.02 -0.11 -0.04 0.88 0.76 2yqeA8 PRO 103 HA -0.04 0.09 0.41 -0.51 4.44 4.39 2yqeA8 PRO 103 HB2 0.05 0.04 -0.05 -0.04 2.28 2.28 2yqeA8 PRO 103 HB3 -0.11 0.05 0.08 -0.04 2.02 2.01 2yqeA8 PRO 103 HG2 -0.46 -0.03 0.01 -0.04 2.03 1.51 2yqeA8 PRO 103 HG3 -1.40 0.05 0.06 -0.04 2.03 0.71 2yqeA8 PRO 103 HD2 -0.17 0.06 0.27 -0.04 3.68 3.80 2yqeA8 PRO 103 HD3 -0.23 0.25 0.15 -0.04 3.65 3.77 2yqeA8 ASN 104 H 0.04 0.16 0.14 -0.55 8.53 8.33 2yqeA8 ASN 104 HA 0.04 0.18 0.89 -0.75 4.76 5.12 2yqeA8 ASN 104 HB2 0.03 -0.03 0.06 -0.04 2.88 2.90 2yqeA8 ASN 104 HB3 0.03 -0.00 -0.15 -0.04 2.79 2.63 2yqeA8 ASN 104 HD21 0.02 -0.02 -0.18 -0.04 7.03 6.81 2yqeA8 ASN 104 HD22 0.01 0.03 -0.09 -0.04 7.74 7.64 2yqeA8 VAL 105 H 0.08 0.66 0.15 -0.55 8.24 8.58 2yqeA8 VAL 105 HA 0.04 0.10 0.94 -0.75 4.13 4.45 2yqeA8 VAL 105 HB 0.14 0.05 -0.01 -0.04 2.12 2.25 2yqeA8 VAL 105 HG13 -0.18 -0.01 -0.12 -0.04 0.97 0.62 2yqeA8 VAL 105 HG23 0.11 -0.00 -0.22 -0.04 0.95 0.79 2yqeA8 GLU 106 H 0.01 0.13 0.11 -0.55 8.60 8.31 2yqeA8 GLU 106 HA 0.03 0.01 0.33 -0.75 4.29 3.91 2yqeA8 GLU 106 HB2 0.21 0.24 -0.10 -0.04 2.09 2.40 2yqeA8 GLU 106 HB3 0.12 0.05 0.19 -0.04 1.99 2.31 2yqeA8 GLU 106 HG2 -0.11 -0.07 -0.15 -0.04 2.34 1.97 2yqeA8 GLU 106 HG3 0.14 0.07 0.02 -0.04 2.34 2.53 2yqeA8 ARG 107 H 0.03 0.03 -0.15 -0.55 8.46 7.82 2yqeA8 ARG 107 HA 0.03 -0.02 0.19 -0.75 4.34 3.78 2yqeA8 ARG 107 HB2 0.02 -0.00 0.15 -0.04 1.90 2.03 2yqeA8 ARG 107 HB3 0.02 -0.06 -0.05 -0.04 1.80 1.67 2yqeA8 ARG 107 HG2 0.04 -0.07 -0.50 -0.04 1.67 1.09 2yqeA8 ARG 107 HG3 0.04 0.16 0.05 -0.04 1.67 1.88 2yqeA8 ARG 107 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 2yqeA8 ARG 107 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 2yqeA8 LYS 108 H 0.06 0.10 -0.75 -0.55 8.42 7.28 2yqeA8 LYS 108 HA 0.04 0.01 0.55 -0.75 4.32 4.17 2yqeA8 LYS 108 HB2 0.06 0.13 -0.14 -0.04 1.87 1.87 2yqeA8 LYS 108 HB3 0.10 0.12 -0.02 -0.04 1.79 1.95 2yqeA8 LYS 108 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 2yqeA8 LYS 108 HG3 0.04 -0.12 0.11 -0.04 1.46 1.45 2yqeA8 LYS 108 HD2 0.03 0.09 0.09 -0.04 1.69 1.86 2yqeA8 LYS 108 HD3 0.02 -0.03 0.06 -0.04 1.68 1.68 2yqeA8 LYS 108 HE2 0.02 -0.05 0.08 -0.04 2.99 3.00 2yqeA8 LYS 108 HE3 0.03 -0.13 0.18 -0.04 2.99 3.02 2yqeA8 ILE 109 H 0.04 0.11 0.12 -0.55 8.25 7.96 2yqeA8 ILE 109 HA 0.04 0.08 0.44 -0.75 4.18 3.99 2yqeA8 ILE 109 HB 0.02 0.02 0.10 -0.04 1.89 1.99 2yqeA8 ILE 109 HG12 0.04 0.02 -0.28 -0.04 1.49 1.23 2yqeA8 ILE 109 HG13 0.02 0.02 0.09 -0.04 1.21 1.31 2yqeA8 ILE 109 HG23 0.03 -0.00 -0.03 -0.04 0.93 0.88 2yqeA8 ILE 109 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 2yqeA8 LEU 110 H 0.04 0.29 0.22 -0.55 8.37 8.39 2yqeA8 LEU 110 HA 0.15 0.18 0.76 -0.75 4.35 4.69 2yqeA8 LEU 110 HB2 0.08 0.05 -0.00 -0.04 1.64 1.73 2yqeA8 LEU 110 HB3 0.03 -0.02 0.12 -0.04 1.64 1.72 2yqeA8 LEU 110 HG 0.23 0.05 -0.06 -0.04 1.64 1.81 2yqeA8 LEU 110 HD13 0.17 0.00 -0.12 -0.04 0.93 0.94 2yqeA8 LEU 110 HD23 0.13 -0.02 -0.41 -0.04 0.89 0.54 2yqeA8 ASP 111 H 0.09 0.29 0.09 -0.55 8.40 8.33 2yqeA8 ASP 111 HA 0.06 0.14 0.56 -0.75 4.63 4.64 2yqeA8 ASP 111 HB2 0.02 0.19 0.13 -0.04 2.71 3.01 2yqeA8 ASP 111 HB3 0.01 -0.02 0.26 -0.04 2.70 2.91 2yqeA8 LEU 112 H 0.06 0.66 0.01 -0.55 8.37 8.55 2yqeA8 LEU 112 HA 0.06 0.02 0.24 -0.75 4.35 3.92 2yqeA8 LEU 112 HB2 0.18 0.02 0.05 -0.04 1.64 1.85 2yqeA8 LEU 112 HB3 0.09 0.09 0.08 -0.04 1.64 1.86 2yqeA8 LEU 112 HG 0.14 -0.01 -0.29 -0.04 1.64 1.44 2yqeA8 LEU 112 HD13 0.26 0.02 -0.06 -0.04 0.93 1.11 2yqeA8 LEU 112 HD23 0.10 -0.00 0.08 -0.04 0.89 1.03 2yqeA8 TYR 113 H 0.01 0.02 -0.63 -0.55 8.29 7.14 2yqeA8 TYR 113 HA -1.04 0.09 0.40 -0.75 4.56 3.26 2yqeA8 TYR 113 HB2 -0.12 0.07 0.08 -0.04 3.06 3.05 2yqeA8 TYR 113 HB3 -0.10 -0.04 0.09 -0.04 2.98 2.89 2yqeA8 TYR 113 HD2 -0.06 0.00 -0.01 -0.04 7.15 7.04 2yqeA8 TYR 113 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 2yqeA8 SER 114 H -0.17 0.11 -0.04 -0.55 8.46 7.81 2yqeA8 SER 114 HA -0.68 0.05 0.36 -0.75 4.49 3.46 2yqeA8 SER 114 HB2 -0.10 0.03 0.19 -0.04 3.95 4.02 2yqeA8 SER 114 HB3 -0.13 0.08 -0.05 -0.04 3.93 3.79 2yqeA8 LEU 115 H -0.05 0.37 -0.09 -0.55 8.37 8.06 2yqeA8 LEU 115 HA 0.09 0.07 0.24 -0.75 4.35 3.99 2yqeA8 LEU 115 HB2 0.17 0.02 -0.02 -0.04 1.64 1.76 2yqeA8 LEU 115 HB3 0.11 -0.00 -0.00 -0.04 1.64 1.70 2yqeA8 LEU 115 HG 0.35 0.04 -0.39 -0.04 1.64 1.60 2yqeA8 LEU 115 HD13 0.39 -0.01 -0.14 -0.04 0.93 1.14 2yqeA8 LEU 115 HD23 0.31 -0.01 -0.11 -0.04 0.89 1.04 2yqeA8 SER 116 H 0.03 0.36 -0.22 -0.55 8.46 8.08 2yqeA8 SER 116 HA 0.34 -0.03 0.35 -0.75 4.49 4.40 2yqeA8 SER 116 HB2 0.26 0.02 0.14 -0.04 3.95 4.33 2yqeA8 SER 116 HB3 -0.05 0.08 0.19 -0.04 3.93 4.11 2yqeA8 LYS 117 H -0.12 0.48 -0.00 -0.55 8.42 8.23 2yqeA8 LYS 117 HA 0.04 -0.05 0.35 -0.75 4.32 3.90 2yqeA8 LYS 117 HB2 -0.37 0.16 0.21 -0.04 1.87 1.84 2yqeA8 LYS 117 HB3 -0.13 -0.04 -0.02 -0.04 1.79 1.56 2yqeA8 LYS 117 HG2 0.01 0.02 0.11 -0.04 1.46 1.55 2yqeA8 LYS 117 HG3 -0.17 -0.09 -0.02 -0.04 1.46 1.15 2yqeA8 LYS 117 HD2 0.11 -0.00 0.01 -0.04 1.69 1.76 2yqeA8 LYS 117 HD3 0.07 -0.02 0.08 -0.04 1.68 1.76 2yqeA8 LYS 117 HE2 0.16 0.02 -0.00 -0.04 2.99 3.13 2yqeA8 LYS 117 HE3 0.24 -0.00 0.01 -0.04 2.99 3.20 2yqeA8 ILE 118 H -0.07 0.76 -0.43 -0.55 8.25 7.97 2yqeA8 ILE 118 HA -0.04 -0.02 0.42 -0.75 4.18 3.79 2yqeA8 ILE 118 HB -0.01 0.24 0.12 -0.04 1.89 2.21 2yqeA8 ILE 118 HG12 -0.05 -0.04 -0.03 -0.04 1.49 1.33 2yqeA8 ILE 118 HG13 -0.10 0.06 -0.04 -0.04 1.21 1.09 2yqeA8 ILE 118 HG23 -0.04 -0.05 -0.09 -0.04 0.93 0.71 2yqeA8 ILE 118 HD13 -0.02 -0.04 -0.16 -0.04 0.88 0.61 2yqeA8 VAL 119 H 0.04 0.61 0.08 -0.55 8.24 8.42 2yqeA8 VAL 119 HA -0.15 -0.02 0.36 -0.75 4.13 3.57 2yqeA8 VAL 119 HB 0.19 0.05 0.17 -0.04 2.12 2.49 2yqeA8 VAL 119 HG13 -0.07 0.01 -0.29 -0.04 0.97 0.58 2yqeA8 VAL 119 HG23 0.05 0.00 -0.07 -0.04 0.95 0.89 2yqeA8 ILE 120 H 0.09 0.52 -0.08 -0.55 8.25 8.23 2yqeA8 ILE 120 HA 0.05 -0.14 0.43 -0.75 4.18 3.76 2yqeA8 ILE 120 HB 0.07 0.09 0.05 -0.04 1.89 2.06 2yqeA8 ILE 120 HG12 0.12 -0.05 -0.00 -0.04 1.49 1.53 2yqeA8 ILE 120 HG13 0.18 -0.01 -0.02 -0.04 1.21 1.32 2yqeA8 ILE 120 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 2yqeA8 ILE 120 HD13 0.14 0.01 -0.07 -0.04 0.88 0.92 2yqeA8 GLU 121 H 0.01 0.58 -0.16 -0.55 8.60 8.49 2yqeA8 GLU 121 HA 0.00 -0.01 0.36 -0.75 4.29 3.89 2yqeA8 GLU 121 HB2 -0.02 0.11 0.25 -0.04 2.09 2.38 2yqeA8 GLU 121 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 2yqeA8 GLU 121 HG2 0.01 -0.07 0.08 -0.04 2.34 2.33 2yqeA8 GLU 121 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 2yqeA8 GLU 122 H -0.04 0.65 -0.10 -0.55 8.60 8.56 2yqeA8 GLU 122 HA -0.05 -0.03 0.37 -0.75 4.29 3.83 2yqeA8 GLU 122 HB2 -0.11 0.14 0.19 -0.04 2.09 2.27 2yqeA8 GLU 122 HB3 -0.11 -0.10 -0.02 -0.04 1.99 1.71 2yqeA8 GLU 122 HG2 -0.07 -0.06 0.03 -0.04 2.34 2.20 2yqeA8 GLU 122 HG3 -0.07 0.10 0.11 -0.04 2.34 2.44 2yqeA8 GLY 123 H -0.05 0.26 -0.21 -0.55 8.43 7.89 2yqeA8 GLY 123 HA2 -0.02 0.09 0.26 -0.51 4.01 3.83 2yqeA8 GLY 123 HA3 -0.05 0.03 0.66 -0.51 4.01 4.14 2yqeA8 GLY 124 H -0.02 0.31 0.28 -0.55 8.43 8.46 2yqeA8 GLY 124 HA2 0.05 0.03 0.32 -0.51 4.01 3.89 2yqeA8 GLY 124 HA3 0.02 0.09 0.65 -0.51 4.01 4.27 2yqeA8 TYR 125 H 0.16 0.18 0.13 -0.55 8.29 8.20 2yqeA8 TYR 125 HA -0.23 0.14 0.54 -0.75 4.56 4.25 2yqeA8 TYR 125 HB2 -0.18 0.04 0.02 -0.04 3.06 2.89 2yqeA8 TYR 125 HB3 0.02 0.02 0.10 -0.04 2.98 3.08 2yqeA8 TYR 125 HD2 -0.42 -0.00 -0.31 -0.04 7.15 6.37 2yqeA8 TYR 125 HE2 0.10 0.03 -0.05 -0.04 6.85 6.89 2yqeA8 GLU 126 H 0.18 0.08 0.04 -0.55 8.60 8.35 2yqeA8 GLU 126 HA 0.14 0.11 0.40 -0.75 4.29 4.19 2yqeA8 GLU 126 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 2yqeA8 GLU 126 HB3 0.05 0.07 -0.00 -0.04 1.99 2.07 2yqeA8 GLU 126 HG2 0.17 0.04 0.03 -0.04 2.34 2.54 2yqeA8 GLU 126 HG3 0.17 -0.06 0.06 -0.04 2.34 2.47 2yqeA8 ALA 127 H -0.04 0.12 -0.33 -0.55 8.40 7.60 2yqeA8 ALA 127 HA -0.07 0.09 0.43 -0.75 4.34 4.03 2yqeA8 ALA 127 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 2yqeA8 ILE 128 H -0.22 0.42 -0.26 -0.55 8.25 7.64 2yqeA8 ILE 128 HA -0.28 0.05 0.23 -0.75 4.18 3.42 2yqeA8 ILE 128 HB -0.59 -0.14 -0.02 -0.04 1.89 1.10 2yqeA8 ILE 128 HG12 -0.59 0.02 0.04 -0.04 1.49 0.92 2yqeA8 ILE 128 HG13 -0.61 0.02 0.02 -0.04 1.21 0.60 2yqeA8 ILE 128 HG23 -0.24 0.04 0.03 -0.04 0.93 0.72 2yqeA8 ILE 128 HD13 -1.88 -0.04 -0.33 -0.04 0.88 -1.41 2yqeA8 CYS 129 H -0.43 0.31 -0.83 -0.55 8.50 7.01 2yqeA8 CYS 129 HA -0.47 -0.08 0.45 -0.75 4.58 3.72 2yqeA8 CYS 129 HB2 -0.26 0.15 0.15 -0.04 2.97 2.97 2yqeA8 CYS 129 HB3 -0.06 -0.03 -0.02 -0.04 2.97 2.82 2yqeA8 LYS 130 H -0.13 0.48 -0.03 -0.55 8.42 8.18 2yqeA8 LYS 130 HA -0.03 0.02 0.45 -0.75 4.32 4.01 2yqeA8 LYS 130 HB2 -0.06 0.13 0.26 -0.04 1.87 2.16 2yqeA8 LYS 130 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 2yqeA8 LYS 130 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 2yqeA8 LYS 130 HG3 -0.02 0.07 0.13 -0.04 1.46 1.60 2yqeA8 LYS 130 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 2yqeA8 LYS 130 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2yqeA8 LYS 130 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2yqeA8 LYS 130 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2yqeA8 ASP 131 H -0.13 0.51 -0.26 -0.55 8.40 7.97 2yqeA8 ASP 131 HA -0.05 0.14 0.55 -0.75 4.63 4.51 2yqeA8 ASP 131 HB2 -0.12 0.03 -0.02 -0.04 2.71 2.56 2yqeA8 ASP 131 HB3 -0.08 -0.04 0.10 -0.04 2.70 2.64 2yqeA8 ARG 132 H -0.08 0.40 -0.96 -0.55 8.46 7.28 2yqeA8 ARG 132 HA 0.01 0.02 0.36 -0.75 4.34 3.98 2yqeA8 ARG 132 HB2 -0.00 0.08 -0.23 -0.04 1.90 1.71 2yqeA8 ARG 132 HB3 0.05 -0.14 0.21 -0.04 1.80 1.88 2yqeA8 ARG 132 HG2 0.08 -0.05 0.08 -0.04 1.67 1.74 2yqeA8 ARG 132 HG3 0.02 0.18 0.01 -0.04 1.67 1.83 2yqeA8 ARG 132 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 2yqeA8 ARG 132 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 2yqeA8 ARG 133 H -0.28 0.77 -0.23 -0.55 8.46 8.17 2yqeA8 ARG 133 HA -0.09 0.13 0.49 -0.75 4.34 4.12 2yqeA8 ARG 133 HB2 -0.38 0.02 0.05 -0.04 1.90 1.54 2yqeA8 ARG 133 HB3 -0.18 -0.08 0.03 -0.04 1.80 1.52 2yqeA8 ARG 133 HG2 -0.15 0.12 -0.10 -0.04 1.67 1.49 2yqeA8 ARG 133 HG3 -0.18 -0.03 -0.02 -0.04 1.67 1.40 2yqeA8 ARG 133 HD2 -0.09 0.04 -0.01 -0.04 3.22 3.11 2yqeA8 ARG 133 HD3 -0.09 -0.07 0.01 -0.04 3.22 3.03 2yqeA8 TRP 134 H -0.31 0.22 -0.32 -0.55 7.97 7.02 2yqeA8 TRP 134 HA -0.04 0.04 0.25 -0.75 4.62 4.11 2yqeA8 TRP 134 HB2 -0.05 0.04 -0.04 -0.04 3.23 3.14 2yqeA8 TRP 134 HB3 -0.03 -0.04 -0.02 -0.04 3.23 3.09 2yqeA8 TRP 134 HD1 -0.10 0.06 0.01 -0.04 7.22 7.15 2yqeA8 TRP 134 HE1 -0.28 0.05 0.00 -0.04 10.20 9.93 2yqeA8 TRP 134 HE3 -0.02 -0.05 -0.02 -0.04 7.59 7.45 2yqeA8 TRP 134 HZ2 -0.72 0.05 -0.02 -0.04 7.44 6.71 2yqeA8 TRP 134 HZ3 0.03 -0.01 -0.15 -0.04 7.13 6.96 2yqeA8 TRP 134 HH2 -0.25 0.01 -0.08 -0.04 7.19 6.83 2yqeA8 ALA 135 H 0.14 0.30 -0.58 -0.55 8.40 7.71 2yqeA8 ALA 135 HA 0.10 -0.05 0.41 -0.75 4.34 4.05 2yqeA8 ALA 135 HB3 0.05 0.06 0.08 -0.04 1.41 1.56 2yqeA8 ARG 136 H 0.03 0.30 0.03 -0.55 8.46 8.27 2yqeA8 ARG 136 HA 0.02 0.05 0.47 -0.75 4.34 4.13 2yqeA8 ARG 136 HB2 -0.02 0.08 0.18 -0.04 1.90 2.09 2yqeA8 ARG 136 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.74 2yqeA8 ARG 136 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 2yqeA8 ARG 136 HG3 -0.02 0.05 0.05 -0.04 1.67 1.71 2yqeA8 ARG 136 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2yqeA8 ARG 136 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 2yqeA8 VAL 137 H 0.03 0.65 -0.19 -0.55 8.24 8.18 2yqeA8 VAL 137 HA 0.03 0.06 0.29 -0.75 4.13 3.75 2yqeA8 VAL 137 HB 0.19 0.05 -0.02 -0.04 2.12 2.30 2yqeA8 VAL 137 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.95 2yqeA8 VAL 137 HG23 -0.17 -0.01 -0.21 -0.04 0.95 0.51 2yqeA8 ALA 138 H 0.17 0.51 -0.34 -0.55 8.40 8.19 2yqeA8 ALA 138 HA 0.35 0.03 0.43 -0.75 4.34 4.39 2yqeA8 ALA 138 HB3 0.17 0.04 0.02 -0.04 1.41 1.60 2yqeA8 GLN 139 H 0.11 0.49 -0.04 -0.55 8.47 8.48 2yqeA8 GLN 139 HA 0.09 0.00 0.40 -0.75 4.36 4.09 2yqeA8 GLN 139 HB2 0.02 0.07 0.11 -0.04 2.15 2.31 2yqeA8 GLN 139 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.06 2yqeA8 GLN 139 HG2 0.07 0.07 0.14 -0.04 2.40 2.64 2yqeA8 GLN 139 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.33 2yqeA8 GLN 139 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2yqeA8 GLN 139 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 2yqeA8 ARG 140 H 0.06 0.43 -0.51 -0.55 8.46 7.89 2yqeA8 ARG 140 HA 0.02 0.03 0.39 -0.75 4.34 4.04 2yqeA8 ARG 140 HB2 0.03 0.21 0.08 -0.04 1.90 2.18 2yqeA8 ARG 140 HB3 0.01 -0.07 -0.03 -0.04 1.80 1.67 2yqeA8 ARG 140 HG2 0.01 0.09 0.01 -0.04 1.67 1.74 2yqeA8 ARG 140 HG3 0.00 -0.09 -0.12 -0.04 1.67 1.41 2yqeA8 ARG 140 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.11 2yqeA8 ARG 140 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2yqeA8 LEU 141 H 0.02 0.35 -0.38 -0.55 8.37 7.81 2yqeA8 LEU 141 HA -0.06 0.07 0.51 -0.75 4.35 4.12 2yqeA8 LEU 141 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.59 2yqeA8 LEU 141 HB3 -0.60 0.08 0.02 -0.04 1.64 1.09 2yqeA8 LEU 141 HG -0.32 0.08 0.14 -0.04 1.64 1.49 2yqeA8 LEU 141 HD13 -0.07 -0.02 0.05 -0.04 0.93 0.84 2yqeA8 LEU 141 HD23 -0.17 -0.04 0.04 -0.04 0.89 0.68 2yqeA8 HIS 142 H 0.04 0.34 -0.93 -0.55 8.41 7.31 2yqeA8 HIS 142 HA -0.02 0.09 0.31 -0.75 4.63 4.25 2yqeA8 HIS 142 HB2 -0.10 0.12 -0.32 -0.04 3.26 2.92 2yqeA8 HIS 142 HB3 -0.05 -0.06 0.25 -0.04 3.20 3.30 2yqeA8 HIS 142 HD2 -0.04 0.18 -0.03 -0.04 6.97 7.04 2yqeA8 HIS 142 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66 2yqeA8 TYR 143 H 0.08 0.10 -0.06 -0.55 8.29 7.86 2yqeA8 TYR 143 HA 0.05 0.19 0.61 -0.75 4.56 4.65 2yqeA8 TYR 143 HB2 0.04 0.05 -0.24 -0.04 3.06 2.87 2yqeA8 TYR 143 HB3 0.03 -0.01 -0.14 -0.04 2.98 2.82 2yqeA8 TYR 143 HD2 0.05 0.05 0.01 -0.04 7.15 7.22 2yqeA8 TYR 143 HE2 0.06 0.01 -0.08 -0.04 6.85 6.80 2yqeA8 PRO 144 HA 0.06 0.16 0.41 -0.51 4.44 4.57 2yqeA8 PRO 144 HB2 0.04 -0.05 -0.04 -0.04 2.28 2.18 2yqeA8 PRO 144 HB3 0.06 0.08 0.07 -0.04 2.02 2.19 2yqeA8 PRO 144 HG2 0.03 -0.08 0.11 -0.04 2.03 2.05 2yqeA8 PRO 144 HG3 0.07 0.04 0.08 -0.04 2.03 2.18 2yqeA8 PRO 144 HD2 0.27 0.02 0.14 -0.04 3.68 4.07 2yqeA8 PRO 144 HD3 0.27 0.24 0.17 -0.04 3.65 4.29 2yqeA8 PRO 145 HA 0.03 0.01 0.41 -0.51 4.44 4.38 2yqeA8 PRO 145 HB2 0.01 0.01 0.13 -0.04 2.28 2.38 2yqeA8 PRO 145 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2yqeA8 PRO 145 HG2 0.01 -0.00 0.17 -0.04 2.03 2.17 2yqeA8 PRO 145 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 2yqeA8 PRO 145 HD2 0.03 0.04 0.20 -0.04 3.68 3.90 2yqeA8 PRO 145 HD3 0.03 0.35 0.28 -0.04 3.65 4.26 2yqeA8 GLY 146 H 0.01 0.26 0.15 -0.55 8.43 8.31 2yqeA8 GLY 146 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2yqeA8 GLY 146 HA3 0.00 0.06 0.45 -0.51 4.01 4.01 2yqeA8 LYS 147 H -0.01 0.15 0.03 -0.55 8.42 8.04 2yqeA8 LYS 147 HA -0.02 0.03 0.36 -0.75 4.32 3.94 2yqeA8 LYS 147 HB2 -0.02 0.04 0.11 -0.04 1.87 1.96 2yqeA8 LYS 147 HB3 -0.05 0.00 -0.06 -0.04 1.79 1.65 2yqeA8 LYS 147 HG2 -0.04 -0.10 0.06 -0.04 1.46 1.34 2yqeA8 LYS 147 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 2yqeA8 LYS 147 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 2yqeA8 LYS 147 HD3 -0.06 0.01 -0.13 -0.04 1.68 1.46 2yqeA8 LYS 147 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 2yqeA8 LYS 147 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2yqeA8 ASN 148 H -0.04 0.14 0.15 -0.55 8.53 8.23 2yqeA8 ASN 148 HA -0.04 0.10 0.49 -0.75 4.76 4.55 2yqeA8 ASN 148 HB2 -0.05 0.01 0.24 -0.04 2.88 3.04 2yqeA8 ASN 148 HB3 -0.06 -0.07 0.11 -0.04 2.79 2.73 2yqeA8 ASN 148 HD21 -0.03 -0.06 0.04 -0.04 7.03 6.94 2yqeA8 ASN 148 HD22 -0.02 0.06 0.03 -0.04 7.74 7.77 2yqeA8 ILE 149 H -0.05 0.49 0.35 -0.55 8.25 8.49 2yqeA8 ILE 149 HA -0.15 0.10 0.55 -0.75 4.18 3.93 2yqeA8 ILE 149 HB -0.06 -0.02 0.09 -0.04 1.89 1.86 2yqeA8 ILE 149 HG12 -0.23 -0.07 -0.09 -0.04 1.49 1.06 2yqeA8 ILE 149 HG13 -0.09 0.27 -0.09 -0.04 1.21 1.26 2yqeA8 ILE 149 HG23 -0.34 -0.00 -0.14 -0.04 0.93 0.41 2yqeA8 ILE 149 HD13 -0.06 0.07 -0.07 -0.04 0.88 0.78 2yqeA8 GLY 150 H -0.02 0.17 0.04 -0.55 8.43 8.07 2yqeA8 GLY 150 HA2 0.03 0.10 0.23 -0.51 4.01 3.86 2yqeA8 GLY 150 HA3 0.00 0.06 0.19 -0.51 4.01 3.75 2yqeA8 SER 151 H -0.12 0.06 -0.46 -0.55 8.46 7.39 2yqeA8 SER 151 HA -0.28 0.06 0.32 -0.75 4.49 3.83 2yqeA8 SER 151 HB2 -0.11 -0.01 0.03 -0.04 3.95 3.82 2yqeA8 SER 151 HB3 -0.12 0.03 0.03 -0.04 3.93 3.83 2yqeA8 LEU 152 H -0.15 0.23 -0.12 -0.55 8.37 7.78 2yqeA8 LEU 152 HA -0.22 -0.00 0.34 -0.75 4.35 3.71 2yqeA8 LEU 152 HB2 -0.15 0.10 0.20 -0.04 1.64 1.76 2yqeA8 LEU 152 HB3 -0.15 0.02 0.12 -0.04 1.64 1.59 2yqeA8 LEU 152 HG -0.25 -0.01 0.05 -0.04 1.64 1.39 2yqeA8 LEU 152 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 2yqeA8 LEU 152 HD23 -0.25 -0.00 -0.22 -0.04 0.89 0.38 2yqeA8 LEU 153 H -0.16 0.53 -0.28 -0.55 8.37 7.92 2yqeA8 LEU 153 HA 0.05 -0.04 0.30 -0.75 4.35 3.90 2yqeA8 LEU 153 HB2 -0.21 0.07 0.09 -0.04 1.64 1.55 2yqeA8 LEU 153 HB3 0.13 -0.05 -0.06 -0.04 1.64 1.62 2yqeA8 LEU 153 HG -0.06 0.25 -0.19 -0.04 1.64 1.60 2yqeA8 LEU 153 HD13 0.22 -0.01 -0.13 -0.04 0.93 0.96 2yqeA8 LEU 153 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2yqeA8 ARG 154 H -0.77 0.51 0.01 -0.55 8.46 7.66 2yqeA8 ARG 154 HA -0.96 -0.06 0.32 -0.75 4.34 2.90 2yqeA8 ARG 154 HB2 -1.46 0.06 0.15 -0.04 1.90 0.60 2yqeA8 ARG 154 HB3 -0.49 0.07 0.07 -0.04 1.80 1.41 2yqeA8 ARG 154 HG2 -0.09 -0.00 -0.05 -0.04 1.67 1.49 2yqeA8 ARG 154 HG3 -0.57 -0.05 0.05 -0.04 1.67 1.06 2yqeA8 ARG 154 HD2 0.13 -0.00 -0.01 -0.04 3.22 3.30 2yqeA8 ARG 154 HD3 -0.69 -0.02 -0.02 -0.04 3.22 2.45 2yqeA8 SER 155 H -0.23 0.58 -0.40 -0.55 8.46 7.87 2yqeA8 SER 155 HA -0.01 0.01 0.39 -0.75 4.49 4.13 2yqeA8 SER 155 HB2 -0.14 0.03 0.05 -0.04 3.95 3.85 2yqeA8 SER 155 HB3 -0.19 -0.01 0.19 -0.04 3.93 3.88 2yqeA8 HIS 156 H -0.09 0.61 0.17 -0.55 8.41 8.56 2yqeA8 HIS 156 HA 0.07 -0.01 0.38 -0.75 4.63 4.32 2yqeA8 HIS 156 HB2 0.06 0.14 0.15 -0.04 3.26 3.58 2yqeA8 HIS 156 HB3 0.10 -0.07 0.00 -0.04 3.20 3.20 2yqeA8 HIS 156 HD2 0.03 -0.01 0.06 -0.04 6.97 7.00 2yqeA8 HIS 156 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 2yqeA8 TYR 157 H 0.29 0.62 -0.63 -0.55 8.29 8.02 2yqeA8 TYR 157 HA 0.26 -0.07 0.53 -0.75 4.56 4.53 2yqeA8 TYR 157 HB2 0.30 -0.05 -0.03 -0.04 3.06 3.24 2yqeA8 TYR 157 HB3 0.25 0.23 0.13 -0.04 2.98 3.55 2yqeA8 TYR 157 HD2 0.28 0.04 -0.37 -0.04 7.15 7.06 2yqeA8 TYR 157 HE2 0.13 -0.01 -0.10 -0.04 6.85 6.83 2yqeA8 GLU 158 H 0.38 0.73 0.21 -0.55 8.60 9.36 2yqeA8 GLU 158 HA 0.34 -0.01 0.38 -0.75 4.29 4.24 2yqeA8 GLU 158 HB2 0.12 0.07 0.14 -0.04 2.09 2.38 2yqeA8 GLU 158 HB3 0.04 -0.03 0.12 -0.04 1.99 2.07 2yqeA8 GLU 158 HG2 0.06 -0.07 0.02 -0.04 2.34 2.31 2yqeA8 GLU 158 HG3 0.25 0.15 0.10 -0.04 2.34 2.80 2yqeA8 ARG 159 H 0.24 0.31 -0.76 -0.55 8.46 7.70 2yqeA8 ARG 159 HA 0.23 0.13 0.72 -0.75 4.34 4.67 2yqeA8 ARG 159 HB2 0.20 0.01 -0.04 -0.04 1.90 2.02 2yqeA8 ARG 159 HB3 0.16 -0.02 -0.06 -0.04 1.80 1.84 2yqeA8 ARG 159 HG2 0.10 0.01 -0.16 -0.04 1.67 1.58 2yqeA8 ARG 159 HG3 0.09 -0.09 -0.17 -0.04 1.67 1.45 2yqeA8 ARG 159 HD2 0.12 0.05 0.03 -0.04 3.22 3.38 2yqeA8 ARG 159 HD3 0.07 -0.02 -0.04 -0.04 3.22 3.19 2yqeA8 ILE 160 H 0.23 0.60 0.20 -0.55 8.25 8.73 2yqeA8 ILE 160 HA 0.43 0.20 0.96 -0.75 4.18 5.01 2yqeA8 ILE 160 HB 0.16 0.04 0.23 -0.04 1.89 2.28 2yqeA8 ILE 160 HG12 -0.04 0.03 0.02 -0.04 1.49 1.46 2yqeA8 ILE 160 HG13 0.11 -0.08 -0.03 -0.04 1.21 1.17 2yqeA8 ILE 160 HG23 0.27 -0.02 0.03 -0.04 0.93 1.17 2yqeA8 ILE 160 HD13 -0.08 -0.00 0.08 -0.04 0.88 0.84 2yqeA8 ILE 161 H 0.15 0.28 0.42 -0.55 8.25 8.55 2yqeA8 ILE 161 HA 0.16 0.01 0.53 -0.75 4.18 4.12 2yqeA8 ILE 161 HB -0.89 0.01 0.18 -0.04 1.89 1.15 2yqeA8 ILE 161 HG12 0.19 -0.00 0.04 -0.04 1.49 1.68 2yqeA8 ILE 161 HG13 0.12 0.09 0.14 -0.04 1.21 1.52 2yqeA8 ILE 161 HG23 -0.61 -0.03 0.09 -0.04 0.93 0.34 2yqeA8 ILE 161 HD13 0.23 -0.01 -0.00 -0.04 0.88 1.06 2yqeA8 TYR 162 H 0.24 0.07 -0.77 -0.55 8.29 7.28 2yqeA8 TYR 162 HA 0.04 -0.01 0.44 -0.75 4.56 4.27 2yqeA8 TYR 162 HB2 0.11 -0.10 0.13 -0.04 3.06 3.16 2yqeA8 TYR 162 HB3 0.14 0.10 -0.31 -0.04 2.98 2.87 2yqeA8 TYR 162 HD2 0.08 0.01 -0.02 -0.04 7.15 7.18 2yqeA8 TYR 162 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 2yqeA8 PRO 163 HA -0.64 0.09 0.38 -0.51 4.44 3.75 2yqeA8 PRO 163 HB2 -0.23 0.05 -0.05 -0.04 2.28 2.01 2yqeA8 PRO 163 HB3 -0.42 0.04 0.07 -0.04 2.02 1.67 2yqeA8 PRO 163 HG2 0.18 0.07 0.15 -0.04 2.03 2.39 2yqeA8 PRO 163 HG3 0.32 0.10 0.12 -0.04 2.03 2.52 2yqeA8 PRO 163 HD2 0.21 -0.02 -0.38 -0.04 3.68 3.45 2yqeA8 PRO 163 HD3 -0.03 0.23 -0.01 -0.04 3.65 3.81 2yqeA8 TYR 164 H 0.01 0.39 -0.12 -0.55 8.29 8.02 2yqeA8 TYR 164 HA -0.72 0.07 0.34 -0.75 4.56 3.49 2yqeA8 TYR 164 HB2 -0.05 0.05 0.14 -0.04 3.06 3.16 2yqeA8 TYR 164 HB3 -0.05 0.01 0.12 -0.04 2.98 3.02 2yqeA8 TYR 164 HD2 -0.13 0.02 -0.00 -0.04 7.15 7.00 2yqeA8 TYR 164 HE2 -0.25 -0.03 -0.11 -0.04 6.85 6.43 2yqeA8 GLU 165 H -0.13 0.24 -0.59 -0.55 8.60 7.57 2yqeA8 GLU 165 HA -0.47 0.07 0.42 -0.75 4.29 3.56 2yqeA8 GLU 165 HB2 -0.04 0.24 0.21 -0.04 2.09 2.46 2yqeA8 GLU 165 HB3 -0.04 -0.07 -0.04 -0.04 1.99 1.81 2yqeA8 GLU 165 HG2 -0.10 -0.09 -0.01 -0.04 2.34 2.10 2yqeA8 GLU 165 HG3 -0.08 0.01 0.07 -0.04 2.34 2.29 2yqeA8 MET 166 H -0.05 0.46 0.06 -0.55 8.47 8.39 2yqeA8 MET 166 HA -0.04 -0.03 0.30 -0.75 4.52 4.01 2yqeA8 MET 166 HB2 0.06 -0.04 0.08 -0.04 2.15 2.21 2yqeA8 MET 166 HB3 0.14 -0.01 0.16 -0.04 2.03 2.27 2yqeA8 MET 166 HG2 -0.15 -0.09 -0.07 -0.04 2.63 2.28 2yqeA8 MET 166 HG3 -0.22 0.02 0.19 -0.04 2.56 2.52 2yqeA8 MET 166 HE3 -0.05 -0.03 -0.04 -0.04 2.10 1.94 2yqeA8 PHE 167 H -0.21 0.26 -0.91 -0.55 8.34 6.93 2yqeA8 PHE 167 HA -0.26 0.03 0.53 -0.75 4.62 4.16 2yqeA8 PHE 167 HB2 -0.65 -0.06 0.04 -0.04 3.15 2.44 2yqeA8 PHE 167 HB3 -0.90 0.08 0.10 -0.04 3.06 2.30 2yqeA8 PHE 167 HD2 -0.62 0.01 0.00 -0.04 7.28 6.63 2yqeA8 PHE 167 HE2 -0.07 -0.03 -0.04 -0.04 7.38 7.20 2yqeA8 PHE 167 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2yqeA8 GLN 168 H -0.46 0.43 -0.02 -0.55 8.47 7.86 2yqeA8 GLN 168 HA -0.63 0.08 0.65 -0.75 4.36 3.71 2yqeA8 GLN 168 HB2 -0.59 0.23 0.23 -0.04 2.15 1.98 2yqeA8 GLN 168 HB3 -0.37 -0.12 0.25 -0.04 2.02 1.74 2yqeA8 GLN 168 HG2 -0.54 0.00 -0.00 -0.04 2.40 1.82 2yqeA8 GLN 168 HG3 -0.44 0.02 -0.03 -0.04 2.39 1.90 2yqeA8 GLN 168 HE21 -0.17 0.02 -0.02 -0.04 6.97 6.77 2yqeA8 GLN 168 HE22 -0.04 -0.05 -0.02 -0.04 7.69 7.54 2yqeA8 SER 169 H -0.27 0.45 -0.86 -0.55 8.46 7.23 2yqeA8 SER 169 HA -0.14 -0.03 0.72 -0.75 4.49 4.28 2yqeA8 SER 169 HB2 -0.11 0.09 -0.27 -0.04 3.95 3.61 2yqeA8 SER 169 HB3 -0.07 -0.12 -0.11 -0.04 3.93 3.59 2yqeA8 GLY 170 H -0.08 0.03 0.09 -0.55 8.43 7.92 2yqeA8 GLY 170 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.74 2yqeA8 GLY 170 HA3 -0.06 0.23 0.84 -0.51 4.01 4.52 2yqeA8 ALA 171 H -0.07 -0.04 0.01 -0.55 8.40 7.75 2yqeA8 ALA 171 HA -0.08 0.20 0.23 -0.75 4.34 3.93 2yqeA8 ALA 171 HB3 -0.07 0.02 0.04 -0.04 1.41 1.35