============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 10 1.000 108.536 2.913 6.539 -99.200 -91.000 PHE 17 1.000 114.576 9.604 2.850 -99.200 -91.000 HIS 20 0.900 106.227 11.663 6.881 -99.200 -91.000 PHE 23 1.000 92.402 6.427 6.191 -99.200 -91.000 PHE 31 1.000 101.924 4.108 -3.300 -99.200 -91.000 TYR 34 0.840 109.876 -1.530 8.942 -99.200 -91.000 TYR 44 0.840 110.916 -8.519 -6.030 -99.200 -91.000 TYR 51 0.840 99.107 -1.534 -7.159 -99.200 -91.000 PHE 55 1.000 114.006 -0.177 -7.462 -99.200 -91.000 HIS 59 0.900 116.874 -1.857 -0.909 -99.200 -91.000 TYR 62 0.840 117.444 -0.006 11.893 -99.200 -91.000 HIS 64 0.900 110.187 -7.049 11.151 -99.200 -91.000 PHE 68 1.000 111.487 3.045 -1.811 -99.200 -91.000 PHE 69 1.000 104.663 -0.764 -3.528 -99.200 -91.000 HIS 73 0.900 97.431 2.859 -11.022 -99.200 -91.000 HIS 75 0.900 99.032 3.707 -7.854 -99.200 -91.000 TYR 83 0.840 98.637 -5.999 -2.457 -99.200 -91.000 PHE 90 1.000 100.467 -12.312 6.002 -99.200 -91.000 PHE 92 1.000 106.215 -5.761 11.079 -99.200 -91.000 TYR 102 0.840 118.732 8.650 -6.420 -99.200 -91.000 TYR 105 0.840 117.782 1.753 -4.194 -99.200 -91.000 PHE 113 1.000 117.525 2.238 6.882 -99.200 -91.000 HIS 127 0.900 116.587 8.056 -15.128 -99.200 -91.000 PHE 129 1.000 113.617 6.419 -9.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tbdA11 GLY 1 HA2 -0.00 -0.03 0.10 -0.51 4.01 3.57 2tbdA11 GLY 1 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.64 2tbdA11 SER 2 H -0.00 0.27 0.09 -0.55 8.46 8.27 2tbdA11 SER 2 HA -0.01 0.17 0.94 -0.75 4.49 4.84 2tbdA11 SER 2 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 2tbdA11 SER 2 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2tbdA11 LYS 3 H -0.01 0.21 0.03 -0.55 8.42 8.10 2tbdA11 LYS 3 HA -0.01 0.18 0.60 -0.75 4.32 4.33 2tbdA11 LYS 3 HB2 -0.02 -0.03 0.17 -0.04 1.87 1.96 2tbdA11 LYS 3 HB3 -0.01 0.02 0.07 -0.04 1.79 1.82 2tbdA11 LYS 3 HG2 -0.01 0.02 -0.20 -0.04 1.46 1.24 2tbdA11 LYS 3 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 2tbdA11 LYS 3 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2tbdA11 LYS 3 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2tbdA11 LYS 3 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2tbdA11 LYS 3 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2tbdA11 VAL 4 H -0.01 0.37 -0.46 -0.55 8.24 7.59 2tbdA11 VAL 4 HA -0.04 -0.02 0.26 -0.75 4.13 3.58 2tbdA11 VAL 4 HB -0.01 0.01 0.14 -0.04 2.12 2.22 2tbdA11 VAL 4 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.75 2tbdA11 VAL 4 HG23 -0.02 0.02 0.04 -0.04 0.95 0.96 2tbdA11 GLU 5 H -0.04 0.07 0.20 -0.55 8.60 8.28 2tbdA11 GLU 5 HA -0.04 0.08 0.65 -0.75 4.29 4.23 2tbdA11 GLU 5 HB2 -0.05 -0.01 0.18 -0.04 2.09 2.18 2tbdA11 GLU 5 HB3 -0.06 -0.04 -0.00 -0.04 1.99 1.85 2tbdA11 GLU 5 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 2tbdA11 GLU 5 HG3 -0.03 0.06 -0.00 -0.04 2.34 2.32 2tbdA11 ASP 6 H -0.05 0.20 0.12 -0.55 8.40 8.13 2tbdA11 ASP 6 HA -0.12 0.02 0.28 -0.75 4.63 4.07 2tbdA11 ASP 6 HB2 -0.06 0.03 0.11 -0.04 2.71 2.74 2tbdA11 ASP 6 HB3 -0.06 -0.03 0.15 -0.04 2.70 2.72 2tbdA11 PRO 7 HA -0.00 0.06 0.53 -0.51 4.44 4.52 2tbdA11 PRO 7 HB2 0.27 0.05 0.07 -0.04 2.28 2.62 2tbdA11 PRO 7 HB3 0.19 0.01 0.12 -0.04 2.02 2.29 2tbdA11 PRO 7 HG2 -0.36 -0.03 0.06 -0.04 2.03 1.67 2tbdA11 PRO 7 HG3 0.13 -0.11 0.03 -0.04 2.03 2.05 2tbdA11 PRO 7 HD2 -0.31 0.02 0.13 -0.04 3.68 3.48 2tbdA11 PRO 7 HD3 -0.10 0.24 0.09 -0.04 3.65 3.84 2tbdA11 LYS 8 H 0.00 0.23 0.19 -0.55 8.42 8.29 2tbdA11 LYS 8 HA -0.02 0.14 0.63 -0.75 4.32 4.33 2tbdA11 LYS 8 HB2 0.03 -0.01 0.15 -0.04 1.87 2.00 2tbdA11 LYS 8 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2tbdA11 LYS 8 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 2tbdA11 LYS 8 HG3 0.05 0.01 -0.16 -0.04 1.46 1.32 2tbdA11 LYS 8 HD2 0.06 -0.03 -0.10 -0.04 1.69 1.58 2tbdA11 LYS 8 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 2tbdA11 LYS 8 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2tbdA11 LYS 8 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2tbdA11 ASP 9 H 0.15 0.12 -0.30 -0.55 8.40 7.82 2tbdA11 ASP 9 HA 0.31 0.09 0.37 -0.75 4.63 4.65 2tbdA11 ASP 9 HB2 0.24 -0.11 0.14 -0.04 2.71 2.93 2tbdA11 ASP 9 HB3 0.15 0.18 -0.14 -0.04 2.70 2.85 2tbdA11 PHE 10 H 0.56 0.07 0.09 -0.55 8.34 8.51 2tbdA11 PHE 10 HA 0.00 0.09 0.44 -0.75 4.62 4.40 2tbdA11 PHE 10 HB2 0.12 -0.07 0.04 -0.04 3.15 3.20 2tbdA11 PHE 10 HB3 0.06 0.07 -0.05 -0.04 3.06 3.11 2tbdA11 PHE 10 HD2 0.09 -0.06 -0.01 -0.04 7.28 7.26 2tbdA11 PHE 10 HE2 0.12 0.16 0.01 -0.04 7.38 7.63 2tbdA11 PHE 10 HZ 0.23 0.25 -0.08 -0.04 7.32 7.67 2tbdA11 PRO 11 HA 0.03 0.15 0.48 -0.51 4.44 4.59 2tbdA11 PRO 11 HB2 0.26 -0.10 0.03 -0.04 2.28 2.42 2tbdA11 PRO 11 HB3 0.03 0.11 0.09 -0.04 2.02 2.21 2tbdA11 PRO 11 HG2 0.44 -0.02 0.06 -0.04 2.03 2.47 2tbdA11 PRO 11 HG3 0.47 0.10 0.04 -0.04 2.03 2.61 2tbdA11 PRO 11 HD2 0.27 0.10 0.15 -0.04 3.68 4.17 2tbdA11 PRO 11 HD3 -0.31 0.18 0.18 -0.04 3.65 3.66 2tbdA11 SER 12 H 0.03 0.22 0.16 -0.55 8.46 8.32 2tbdA11 SER 12 HA 0.06 0.10 0.34 -0.75 4.49 4.24 2tbdA11 SER 12 HB2 0.01 0.07 -0.05 -0.04 3.95 3.93 2tbdA11 SER 12 HB3 0.02 0.06 0.09 -0.04 3.93 4.05 2tbdA11 GLU 13 H 0.11 0.04 -0.32 -0.55 8.60 7.89 2tbdA11 GLU 13 HA 0.04 0.10 0.38 -0.75 4.29 4.06 2tbdA11 GLU 13 HB2 0.13 -0.04 0.08 -0.04 2.09 2.22 2tbdA11 GLU 13 HB3 0.43 0.03 -0.03 -0.04 1.99 2.38 2tbdA11 GLU 13 HG2 0.25 0.14 0.00 -0.04 2.34 2.68 2tbdA11 GLU 13 HG3 0.13 0.00 0.06 -0.04 2.34 2.49 2tbdA11 LEU 14 H 0.23 0.19 -0.39 -0.55 8.37 7.85 2tbdA11 LEU 14 HA 0.27 0.19 0.65 -0.75 4.35 4.71 2tbdA11 LEU 14 HB2 0.25 0.01 0.06 -0.04 1.64 1.91 2tbdA11 LEU 14 HB3 0.24 -0.03 0.03 -0.04 1.64 1.84 2tbdA11 LEU 14 HG -0.22 -0.02 -0.16 -0.04 1.64 1.19 2tbdA11 LEU 14 HD13 -0.73 0.00 -0.04 -0.04 0.93 0.12 2tbdA11 LEU 14 HD23 -0.11 0.03 -0.05 -0.04 0.89 0.72 2tbdA11 LEU 15 H 0.11 0.28 -0.40 -0.55 8.37 7.82 2tbdA11 LEU 15 HA 0.21 -0.00 0.35 -0.75 4.35 4.15 2tbdA11 LEU 15 HB2 0.06 0.12 0.08 -0.04 1.64 1.86 2tbdA11 LEU 15 HB3 0.09 -0.04 0.04 -0.04 1.64 1.69 2tbdA11 LEU 15 HG 0.19 0.21 -0.35 -0.04 1.64 1.66 2tbdA11 LEU 15 HD13 0.09 -0.03 -0.27 -0.04 0.93 0.68 2tbdA11 LEU 15 HD23 0.22 -0.03 -0.09 -0.04 0.89 0.95 2tbdA11 SER 16 H -0.18 0.19 -0.84 -0.55 8.46 7.08 2tbdA11 SER 16 HA -0.11 0.05 0.36 -0.75 4.49 4.04 2tbdA11 SER 16 HB2 -0.91 -0.00 -0.09 -0.04 3.95 2.90 2tbdA11 SER 16 HB3 -0.27 -0.04 0.08 -0.04 3.93 3.65 2tbdA11 PHE 17 H 0.20 0.27 -0.74 -0.55 8.34 7.52 2tbdA11 PHE 17 HA 0.05 0.12 0.50 -0.75 4.62 4.54 2tbdA11 PHE 17 HB2 0.02 -0.14 0.10 -0.04 3.15 3.08 2tbdA11 PHE 17 HB3 0.03 0.13 -0.05 -0.04 3.06 3.14 2tbdA11 PHE 17 HD2 0.01 0.10 -0.06 -0.04 7.28 7.29 2tbdA11 PHE 17 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.25 2tbdA11 PHE 17 HZ -0.09 0.07 -0.05 -0.04 7.32 7.20 2tbdA11 LEU 18 H 0.21 0.30 0.02 -0.55 8.37 8.35 2tbdA11 LEU 18 HA -0.18 0.10 0.93 -0.75 4.35 4.44 2tbdA11 LEU 18 HB2 -0.02 0.05 -0.03 -0.04 1.64 1.60 2tbdA11 LEU 18 HB3 -0.64 -0.15 0.06 -0.04 1.64 0.87 2tbdA11 LEU 18 HG -0.02 0.25 -0.14 -0.04 1.64 1.69 2tbdA11 LEU 18 HD13 -0.51 -0.02 -0.08 -0.04 0.93 0.28 2tbdA11 LEU 18 HD23 -0.41 -0.04 0.20 -0.04 0.89 0.59 2tbdA11 SER 19 H -0.42 0.25 0.05 -0.55 8.46 7.80 2tbdA11 SER 19 HA -0.21 0.13 0.56 -0.75 4.49 4.22 2tbdA11 SER 19 HB2 -0.20 0.02 -0.06 -0.04 3.95 3.67 2tbdA11 SER 19 HB3 -0.12 0.14 -0.06 -0.04 3.93 3.86 2tbdA11 HIS 20 H -0.36 -0.04 0.02 -0.55 8.41 7.49 2tbdA11 HIS 20 HA 0.01 -0.06 0.37 -0.75 4.63 4.19 2tbdA11 HIS 20 HB2 0.01 0.23 0.24 -0.04 3.26 3.71 2tbdA11 HIS 20 HB3 0.02 -0.06 0.04 -0.04 3.20 3.16 2tbdA11 HIS 20 HD2 0.00 -0.02 -0.06 -0.04 6.97 6.85 2tbdA11 HIS 20 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.64 2tbdA11 ALA 21 H 0.13 0.07 0.08 -0.55 8.40 8.13 2tbdA11 ALA 21 HA 0.11 -0.00 0.39 -0.75 4.34 4.08 2tbdA11 ALA 21 HB3 0.10 0.02 -0.03 -0.04 1.41 1.46 2tbdA11 VAL 22 H 0.15 0.10 0.15 -0.55 8.24 8.09 2tbdA11 VAL 22 HA -0.04 0.21 0.79 -0.75 4.13 4.34 2tbdA11 VAL 22 HB -0.11 0.01 0.02 -0.04 2.12 1.99 2tbdA11 VAL 22 HG13 -0.21 0.03 0.02 -0.04 0.97 0.77 2tbdA11 VAL 22 HG23 0.08 0.01 -0.08 -0.04 0.95 0.92 2tbdA11 PHE 23 H 0.28 -0.01 0.03 -0.55 8.34 8.09 2tbdA11 PHE 23 HA 0.05 0.19 0.81 -0.75 4.62 4.91 2tbdA11 PHE 23 HB2 0.03 -0.03 0.11 -0.04 3.15 3.23 2tbdA11 PHE 23 HB3 0.03 0.05 0.17 -0.04 3.06 3.27 2tbdA11 PHE 23 HD2 0.04 -0.05 0.01 -0.04 7.28 7.23 2tbdA11 PHE 23 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 2tbdA11 PHE 23 HZ 0.03 0.04 -0.03 -0.04 7.32 7.31 2tbdA11 SER 24 H 0.05 0.13 -0.60 -0.55 8.46 7.50 2tbdA11 SER 24 HA 0.08 0.05 0.35 -0.75 4.49 4.21 2tbdA11 SER 24 HB2 0.02 -0.06 0.02 -0.04 3.95 3.89 2tbdA11 SER 24 HB3 0.04 0.23 0.05 -0.04 3.93 4.22 2tbdA11 ASN 25 H 0.05 0.14 0.12 -0.55 8.53 8.29 2tbdA11 ASN 25 HA 0.05 0.18 0.67 -0.75 4.76 4.91 2tbdA11 ASN 25 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 2tbdA11 ASN 25 HB3 0.03 -0.01 0.16 -0.04 2.79 2.93 2tbdA11 ASN 25 HD21 0.02 -0.01 0.05 -0.04 7.03 7.06 2tbdA11 ASN 25 HD22 0.02 -0.01 0.24 -0.04 7.74 7.95 2tbdA11 ARG 26 H 0.02 0.12 -0.68 -0.55 8.46 7.36 2tbdA11 ARG 26 HA -0.01 0.24 0.89 -0.75 4.34 4.70 2tbdA11 ARG 26 HB2 -0.01 -0.04 -0.07 -0.04 1.90 1.73 2tbdA11 ARG 26 HB3 -0.05 -0.03 -0.11 -0.04 1.80 1.57 2tbdA11 ARG 26 HG2 -0.05 -0.01 -0.01 -0.04 1.67 1.56 2tbdA11 ARG 26 HG3 -0.02 0.08 0.07 -0.04 1.67 1.76 2tbdA11 ARG 26 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 2tbdA11 ARG 26 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.18 2tbdA11 THR 27 H -0.05 0.21 0.03 -0.55 8.28 7.92 2tbdA11 THR 27 HA -0.03 0.19 0.87 -0.75 4.39 4.66 2tbdA11 THR 27 HB -0.07 -0.02 -0.06 -0.04 4.32 4.13 2tbdA11 THR 27 HG23 0.00 0.03 -0.28 -0.04 1.22 0.93 2tbdA11 LEU 28 H -0.16 0.16 0.06 -0.55 8.37 7.89 2tbdA11 LEU 28 HA -0.25 0.16 0.90 -0.75 4.35 4.41 2tbdA11 LEU 28 HB2 -0.62 0.01 0.21 -0.04 1.64 1.19 2tbdA11 LEU 28 HB3 -0.35 0.12 0.18 -0.04 1.64 1.55 2tbdA11 LEU 28 HG -0.16 -0.14 -0.25 -0.04 1.64 1.05 2tbdA11 LEU 28 HD13 -0.19 -0.02 0.02 -0.04 0.93 0.70 2tbdA11 LEU 28 HD23 -0.16 0.05 -0.03 -0.04 0.89 0.71 2tbdA11 ALA 29 H -0.30 0.19 0.19 -0.55 8.40 7.93 2tbdA11 ALA 29 HA -0.36 0.11 0.63 -0.75 4.34 3.96 2tbdA11 ALA 29 HB3 -0.23 0.11 0.19 -0.04 1.41 1.44 2tbdA11 CYS 30 H -0.85 0.09 -0.68 -0.55 8.50 6.52 2tbdA11 CYS 30 HA -0.37 0.21 0.94 -0.75 4.58 4.62 2tbdA11 CYS 30 HB2 -0.28 0.03 -0.07 -0.04 2.97 2.60 2tbdA11 CYS 30 HB3 -0.38 0.00 0.01 -0.04 2.97 2.56 2tbdA11 PHE 31 H -0.53 0.59 0.25 -0.55 8.34 8.10 2tbdA11 PHE 31 HA -0.18 -0.04 0.78 -0.75 4.62 4.42 2tbdA11 PHE 31 HB2 -0.52 0.01 -0.07 -0.04 3.15 2.53 2tbdA11 PHE 31 HB3 -0.01 0.13 -0.12 -0.04 3.06 3.02 2tbdA11 PHE 31 HD2 -0.41 0.03 -0.26 -0.04 7.28 6.60 2tbdA11 PHE 31 HE2 -0.08 -0.06 -0.27 -0.04 7.38 6.93 2tbdA11 PHE 31 HZ -0.07 0.08 -0.00 -0.04 7.32 7.28 2tbdA11 ALA 32 H 0.16 0.50 0.08 -0.55 8.40 8.60 2tbdA11 ALA 32 HA 0.63 0.11 0.92 -0.75 4.34 5.24 2tbdA11 ALA 32 HB3 0.48 -0.00 0.00 -0.04 1.41 1.85 2tbdA11 ILE 33 H 0.52 0.49 0.05 -0.55 8.25 8.75 2tbdA11 ILE 33 HA 0.31 -0.03 0.66 -0.75 4.18 4.37 2tbdA11 ILE 33 HB 0.14 0.13 0.23 -0.04 1.89 2.34 2tbdA11 ILE 33 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.33 2tbdA11 ILE 33 HG13 0.39 -0.04 -0.14 -0.04 1.21 1.38 2tbdA11 ILE 33 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.66 2tbdA11 ILE 33 HD13 -0.70 0.04 0.00 -0.04 0.88 0.18 2tbdA11 TYR 34 H 0.34 0.36 -0.06 -0.55 8.29 8.38 2tbdA11 TYR 34 HA 0.00 0.22 1.01 -0.75 4.56 5.04 2tbdA11 TYR 34 HB2 -1.03 -0.01 -0.08 -0.04 3.06 1.90 2tbdA11 TYR 34 HB3 -0.40 0.20 0.19 -0.04 2.98 2.92 2tbdA11 TYR 34 HD2 -0.20 0.10 -0.19 -0.04 7.15 6.82 2tbdA11 TYR 34 HE2 0.11 -0.01 -0.16 -0.04 6.85 6.75 2tbdA11 THR 35 H 0.06 0.57 0.23 -0.55 8.28 8.60 2tbdA11 THR 35 HA -0.90 0.10 0.47 -0.75 4.39 3.31 2tbdA11 THR 35 HB -0.83 0.03 0.13 -0.04 4.32 3.61 2tbdA11 THR 35 HG23 -0.15 0.02 -0.46 -0.04 1.22 0.58 2tbdA11 THR 36 H -1.11 0.22 0.12 -0.55 8.28 6.96 2tbdA11 THR 36 HA 0.17 0.07 0.47 -0.75 4.39 4.34 2tbdA11 THR 36 HB 0.06 -0.03 0.09 -0.04 4.32 4.40 2tbdA11 THR 36 HG23 -0.05 0.05 0.12 -0.04 1.22 1.30 2tbdA11 LYS 37 H 0.18 0.22 0.25 -0.55 8.42 8.51 2tbdA11 LYS 37 HA 0.06 0.10 0.46 -0.75 4.32 4.19 2tbdA11 LYS 37 HB2 0.04 0.07 -0.03 -0.04 1.87 1.90 2tbdA11 LYS 37 HB3 0.09 0.07 0.04 -0.04 1.79 1.95 2tbdA11 LYS 37 HG2 0.10 -0.10 0.20 -0.04 1.46 1.63 2tbdA11 LYS 37 HG3 0.04 0.04 0.02 -0.04 1.46 1.52 2tbdA11 LYS 37 HD2 0.03 0.05 -0.03 -0.04 1.69 1.69 2tbdA11 LYS 37 HD3 0.06 0.05 -0.04 -0.04 1.68 1.70 2tbdA11 LYS 37 HE2 0.10 -0.01 0.05 -0.04 2.99 3.09 2tbdA11 LYS 37 HE3 0.05 0.01 0.02 -0.04 2.99 3.02 2tbdA11 GLU 38 H 0.04 0.12 -0.08 -0.55 8.60 8.14 2tbdA11 GLU 38 HA -0.02 0.07 0.29 -0.75 4.29 3.87 2tbdA11 GLU 38 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.00 2tbdA11 GLU 38 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 2tbdA11 GLU 38 HG2 0.03 -0.10 0.08 -0.04 2.34 2.30 2tbdA11 GLU 38 HG3 0.03 0.05 0.03 -0.04 2.34 2.40 2tbdA11 LYS 39 H -0.02 0.09 -1.00 -0.55 8.42 6.94 2tbdA11 LYS 39 HA -0.04 0.09 0.46 -0.75 4.32 4.07 2tbdA11 LYS 39 HB2 -0.11 -0.04 0.02 -0.04 1.87 1.70 2tbdA11 LYS 39 HB3 -0.10 -0.01 -0.06 -0.04 1.79 1.58 2tbdA11 LYS 39 HG2 0.09 0.07 0.01 -0.04 1.46 1.58 2tbdA11 LYS 39 HG3 0.26 -0.04 -0.00 -0.04 1.46 1.63 2tbdA11 LYS 39 HD2 0.16 -0.13 -0.01 -0.04 1.69 1.67 2tbdA11 LYS 39 HD3 -0.29 -0.18 0.05 -0.04 1.68 1.21 2tbdA11 LYS 39 HE2 -0.41 -0.08 0.19 -0.04 2.99 2.65 2tbdA11 LYS 39 HE3 -0.11 0.18 0.14 -0.04 2.99 3.16 2tbdA11 ALA 40 H -0.02 0.42 0.04 -0.55 8.40 8.29 2tbdA11 ALA 40 HA -0.01 0.01 0.29 -0.75 4.34 3.87 2tbdA11 ALA 40 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 2tbdA11 ALA 41 H -0.01 0.53 -0.44 -0.55 8.40 7.93 2tbdA11 ALA 41 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 2tbdA11 ALA 41 HB3 -0.03 0.05 0.00 -0.04 1.41 1.39 2tbdA11 LEU 42 H -0.04 0.45 -0.20 -0.55 8.37 8.03 2tbdA11 LEU 42 HA -0.01 0.01 0.44 -0.75 4.35 4.03 2tbdA11 LEU 42 HB2 -0.09 0.17 0.19 -0.04 1.64 1.86 2tbdA11 LEU 42 HB3 -0.06 -0.04 -0.01 -0.04 1.64 1.48 2tbdA11 LEU 42 HG -0.07 -0.05 0.02 -0.04 1.64 1.50 2tbdA11 LEU 42 HD13 -0.17 0.07 0.07 -0.04 0.93 0.86 2tbdA11 LEU 42 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 2tbdA11 LEU 43 H -0.02 0.46 -0.31 -0.55 8.37 7.96 2tbdA11 LEU 43 HA -0.03 -0.01 0.50 -0.75 4.35 4.06 2tbdA11 LEU 43 HB2 -0.08 0.04 0.10 -0.04 1.64 1.66 2tbdA11 LEU 43 HB3 -0.22 -0.05 0.05 -0.04 1.64 1.37 2tbdA11 LEU 43 HG -0.21 -0.04 -0.09 -0.04 1.64 1.26 2tbdA11 LEU 43 HD13 -0.47 -0.00 -0.05 -0.04 0.93 0.37 2tbdA11 LEU 43 HD23 -0.07 0.11 -0.19 -0.04 0.89 0.70 2tbdA11 TYR 44 H 0.11 0.44 -0.50 -0.55 8.29 7.79 2tbdA11 TYR 44 HA -0.04 0.05 0.44 -0.75 4.56 4.26 2tbdA11 TYR 44 HB2 -0.03 0.07 0.07 -0.04 3.06 3.13 2tbdA11 TYR 44 HB3 -0.02 -0.06 0.18 -0.04 2.98 3.04 2tbdA11 TYR 44 HD2 -0.02 -0.01 -0.17 -0.04 7.15 6.91 2tbdA11 TYR 44 HE2 -0.04 0.05 -0.22 -0.04 6.85 6.60 2tbdA11 LYS 45 H 0.17 0.35 0.06 -0.55 8.42 8.44 2tbdA11 LYS 45 HA 0.03 0.04 0.36 -0.75 4.32 3.99 2tbdA11 LYS 45 HB2 0.08 0.02 0.14 -0.04 1.87 2.06 2tbdA11 LYS 45 HB3 0.03 0.04 -0.03 -0.04 1.79 1.79 2tbdA11 LYS 45 HG2 0.06 -0.01 0.08 -0.04 1.46 1.55 2tbdA11 LYS 45 HG3 0.05 -0.00 0.04 -0.04 1.46 1.51 2tbdA11 LYS 45 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2tbdA11 LYS 45 HD3 0.01 -0.02 0.09 -0.04 1.68 1.72 2tbdA11 LYS 45 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 2tbdA11 LYS 45 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2tbdA11 LYS 46 H 0.03 0.06 -1.13 -0.55 8.42 6.82 2tbdA11 LYS 46 HA 0.01 0.12 0.62 -0.75 4.32 4.31 2tbdA11 LYS 46 HB2 0.07 0.01 0.25 -0.04 1.87 2.17 2tbdA11 LYS 46 HB3 0.19 -0.05 -0.02 -0.04 1.79 1.86 2tbdA11 LYS 46 HG2 0.03 -0.07 -0.04 -0.04 1.46 1.35 2tbdA11 LYS 46 HG3 0.03 0.03 0.02 -0.04 1.46 1.49 2tbdA11 LYS 46 HD2 0.04 0.01 -0.17 -0.04 1.69 1.53 2tbdA11 LYS 46 HD3 0.18 -0.07 -0.09 -0.04 1.68 1.66 2tbdA11 LYS 46 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.90 2tbdA11 LYS 46 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2tbdA11 ILE 47 H 0.04 0.31 0.05 -0.55 8.25 8.10 2tbdA11 ILE 47 HA 0.22 -0.03 0.27 -0.75 4.18 3.89 2tbdA11 ILE 47 HB -0.16 0.23 0.12 -0.04 1.89 2.05 2tbdA11 ILE 47 HG12 0.09 -0.09 0.10 -0.04 1.49 1.56 2tbdA11 ILE 47 HG13 -0.50 0.01 0.07 -0.04 1.21 0.75 2tbdA11 ILE 47 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.83 2tbdA11 ILE 47 HD13 -0.40 -0.01 -0.04 -0.04 0.88 0.39 2tbdA11 MET 48 H -0.05 0.30 -0.95 -0.55 8.47 7.22 2tbdA11 MET 48 HA -0.05 -0.04 0.32 -0.75 4.52 3.99 2tbdA11 MET 48 HB2 -0.06 0.14 -0.03 -0.04 2.15 2.16 2tbdA11 MET 48 HB3 -0.04 -0.03 0.04 -0.04 2.03 1.96 2tbdA11 MET 48 HG2 -0.13 -0.04 -0.07 -0.04 2.63 2.35 2tbdA11 MET 48 HG3 -0.11 -0.03 -0.03 -0.04 2.56 2.35 2tbdA11 MET 48 HE3 -1.42 -0.04 -0.11 -0.04 2.10 0.49 2tbdA11 GLU 49 H -0.02 0.31 -0.00 -0.55 8.60 8.34 2tbdA11 GLU 49 HA -0.03 0.05 0.52 -0.75 4.29 4.08 2tbdA11 GLU 49 HB2 -0.03 0.07 0.14 -0.04 2.09 2.22 2tbdA11 GLU 49 HB3 -0.05 0.00 0.10 -0.04 1.99 2.00 2tbdA11 GLU 49 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.32 2tbdA11 GLU 49 HG3 -0.03 0.00 0.08 -0.04 2.34 2.36 2tbdA11 LYS 50 H -0.00 0.24 -0.97 -0.55 8.42 7.12 2tbdA11 LYS 50 HA -0.21 0.11 0.63 -0.75 4.32 4.09 2tbdA11 LYS 50 HB2 -0.10 0.04 -0.16 -0.04 1.87 1.61 2tbdA11 LYS 50 HB3 0.13 -0.03 -0.05 -0.04 1.79 1.80 2tbdA11 LYS 50 HG2 -0.13 -0.04 -0.13 -0.04 1.46 1.12 2tbdA11 LYS 50 HG3 -0.47 0.01 0.08 -0.04 1.46 1.04 2tbdA11 LYS 50 HD2 -0.60 -0.04 -0.07 -0.04 1.69 0.94 2tbdA11 LYS 50 HD3 -0.32 0.01 -0.06 -0.04 1.68 1.27 2tbdA11 LYS 50 HE2 -0.19 -0.02 -0.26 -0.04 2.99 2.48 2tbdA11 LYS 50 HE3 -1.27 -0.02 -0.13 -0.04 2.99 1.53 2tbdA11 TYR 51 H 0.11 0.50 0.01 -0.55 8.29 8.36 2tbdA11 TYR 51 HA 0.01 0.13 0.71 -0.75 4.56 4.66 2tbdA11 TYR 51 HB2 0.12 0.06 0.02 -0.04 3.06 3.22 2tbdA11 TYR 51 HB3 0.12 -0.03 0.13 -0.04 2.98 3.16 2tbdA11 TYR 51 HD2 -0.10 -0.03 -0.16 -0.04 7.15 6.81 2tbdA11 TYR 51 HE2 -0.24 -0.06 -0.12 -0.04 6.85 6.40 2tbdA11 SER 52 H 0.04 0.18 0.06 -0.55 8.46 8.19 2tbdA11 SER 52 HA 0.04 0.04 0.37 -0.75 4.49 4.19 2tbdA11 SER 52 HB2 0.07 -0.00 0.22 -0.04 3.95 4.20 2tbdA11 SER 52 HB3 0.03 -0.03 0.08 -0.04 3.93 3.97 2tbdA11 VAL 53 H 0.11 0.18 -0.17 -0.55 8.24 7.80 2tbdA11 VAL 53 HA 0.15 0.40 0.32 -0.75 4.13 4.26 2tbdA11 VAL 53 HB 0.05 -0.17 -0.15 -0.04 2.12 1.81 2tbdA11 VAL 53 HG13 0.16 0.01 -0.15 -0.04 0.97 0.95 2tbdA11 VAL 53 HG23 -0.04 0.00 -0.05 -0.04 0.95 0.81 2tbdA11 THR 54 H 0.09 0.15 -0.14 -0.55 8.28 7.83 2tbdA11 THR 54 HA 0.08 0.17 0.54 -0.75 4.39 4.43 2tbdA11 THR 54 HB 0.06 -0.12 0.02 -0.04 4.32 4.24 2tbdA11 THR 54 HG23 -0.00 -0.04 0.25 -0.04 1.22 1.38 2tbdA11 PHE 55 H 0.11 0.02 -0.69 -0.55 8.34 7.22 2tbdA11 PHE 55 HA 0.06 -0.02 0.17 -0.75 4.62 4.08 2tbdA11 PHE 55 HB2 0.08 0.21 0.18 -0.04 3.15 3.58 2tbdA11 PHE 55 HB3 0.11 -0.08 -0.44 -0.04 3.06 2.61 2tbdA11 PHE 55 HD2 0.05 -0.04 -0.14 -0.04 7.28 7.12 2tbdA11 PHE 55 HE2 0.20 0.00 -0.11 -0.04 7.38 7.42 2tbdA11 PHE 55 HZ 0.34 0.09 -0.09 -0.04 7.32 7.62 2tbdA11 ILE 56 H -0.44 0.05 0.08 -0.55 8.25 7.40 2tbdA11 ILE 56 HA -0.35 0.56 1.08 -0.75 4.18 4.71 2tbdA11 ILE 56 HB -0.13 0.02 -0.10 -0.04 1.89 1.63 2tbdA11 ILE 56 HG12 0.12 -0.09 -0.44 -0.04 1.49 1.04 2tbdA11 ILE 56 HG13 0.04 0.12 -0.26 -0.04 1.21 1.07 2tbdA11 ILE 56 HG23 -0.58 -0.03 0.01 -0.04 0.93 0.28 2tbdA11 ILE 56 HD13 -0.50 -0.01 -0.12 -0.04 0.88 0.20 2tbdA11 SER 57 H -0.14 0.56 0.26 -0.55 8.46 8.59 2tbdA11 SER 57 HA 0.05 0.23 1.20 -0.75 4.49 5.21 2tbdA11 SER 57 HB2 0.37 -0.16 -0.02 -0.04 3.95 4.10 2tbdA11 SER 57 HB3 0.81 -0.02 0.16 -0.04 3.93 4.84 2tbdA11 ARG 58 H -0.05 0.33 0.15 -0.55 8.46 8.33 2tbdA11 ARG 58 HA 0.11 0.13 0.63 -0.75 4.34 4.45 2tbdA11 ARG 58 HB2 -0.10 -0.08 0.18 -0.04 1.90 1.85 2tbdA11 ARG 58 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.72 2tbdA11 ARG 58 HG2 0.16 -0.01 -0.22 -0.04 1.67 1.56 2tbdA11 ARG 58 HG3 -0.34 0.01 -0.04 -0.04 1.67 1.26 2tbdA11 ARG 58 HD2 -0.04 -0.04 -0.21 -0.04 3.22 2.89 2tbdA11 ARG 58 HD3 0.14 0.08 -0.32 -0.04 3.22 3.08 2tbdA11 HIS 59 H 0.21 0.41 0.26 -0.55 8.41 8.75 2tbdA11 HIS 59 HA 0.02 0.01 0.85 -0.75 4.63 4.76 2tbdA11 HIS 59 HB2 -0.03 -0.11 0.13 -0.04 3.26 3.22 2tbdA11 HIS 59 HB3 -0.03 0.49 0.27 -0.04 3.20 3.88 2tbdA11 HIS 59 HD2 0.14 0.25 0.11 -0.04 6.97 7.42 2tbdA11 HIS 59 HE1 -0.13 0.00 -0.10 -0.04 7.75 7.48 2tbdA11 ASN 60 H 0.14 0.66 0.03 -0.55 8.53 8.81 2tbdA11 ASN 60 HA 0.10 0.13 1.01 -0.75 4.76 5.25 2tbdA11 ASN 60 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 2tbdA11 ASN 60 HB3 0.02 0.01 -0.03 -0.04 2.79 2.75 2tbdA11 ASN 60 HD21 0.03 -0.02 -0.16 -0.04 7.03 6.84 2tbdA11 ASN 60 HD22 0.01 0.01 -0.22 -0.04 7.74 7.50 2tbdA11 SER 61 H 0.10 0.42 0.16 -0.55 8.46 8.60 2tbdA11 SER 61 HA 0.05 0.30 0.95 -0.75 4.49 5.04 2tbdA11 SER 61 HB2 0.32 -0.09 0.12 -0.04 3.95 4.25 2tbdA11 SER 61 HB3 0.30 0.09 -0.03 -0.04 3.93 4.24 2tbdA11 TYR 62 H 0.21 -0.14 0.19 -0.55 8.29 8.00 2tbdA11 TYR 62 HA -0.06 0.31 0.94 -0.75 4.56 4.99 2tbdA11 TYR 62 HB2 -0.02 -0.09 0.12 -0.04 3.06 3.03 2tbdA11 TYR 62 HB3 -0.06 0.04 0.05 -0.04 2.98 2.97 2tbdA11 TYR 62 HD2 -0.05 -0.05 -0.03 -0.04 7.15 6.98 2tbdA11 TYR 62 HE2 -0.11 -0.01 -0.02 -0.04 6.85 6.67 2tbdA11 ASN 63 H 0.13 -0.07 0.23 -0.55 8.53 8.27 2tbdA11 ASN 63 HA -0.11 0.27 0.90 -0.75 4.76 5.07 2tbdA11 ASN 63 HB2 -0.73 0.02 -0.03 -0.04 2.88 2.09 2tbdA11 ASN 63 HB3 -0.29 0.00 0.08 -0.04 2.79 2.55 2tbdA11 ASN 63 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 2tbdA11 ASN 63 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 2tbdA11 HIS 64 H 0.15 -0.17 0.15 -0.55 8.41 8.00 2tbdA11 HIS 64 HA 0.15 0.08 0.72 -0.75 4.63 4.83 2tbdA11 HIS 64 HB2 0.38 0.03 -0.16 -0.04 3.26 3.48 2tbdA11 HIS 64 HB3 0.18 0.14 -0.45 -0.04 3.20 3.03 2tbdA11 HIS 64 HD2 -0.08 0.06 -0.15 -0.04 6.97 6.75 2tbdA11 HIS 64 HE1 0.12 0.02 0.00 -0.04 7.75 7.85 2tbdA11 ASN 65 H 0.30 0.48 0.16 -0.55 8.53 8.92 2tbdA11 ASN 65 HA 0.19 0.15 1.02 -0.75 4.76 5.37 2tbdA11 ASN 65 HB2 0.12 -0.14 0.05 -0.04 2.88 2.87 2tbdA11 ASN 65 HB3 0.12 0.07 0.06 -0.04 2.79 2.99 2tbdA11 ASN 65 HD21 0.04 -0.07 -0.08 -0.04 7.03 6.88 2tbdA11 ASN 65 HD22 0.04 0.02 -0.14 -0.04 7.74 7.62 2tbdA11 ILE 66 H 0.18 0.39 0.02 -0.55 8.25 8.29 2tbdA11 ILE 66 HA 0.25 0.31 1.02 -0.75 4.18 5.00 2tbdA11 ILE 66 HB 0.06 0.01 0.09 -0.04 1.89 2.00 2tbdA11 ILE 66 HG12 -0.16 0.04 -0.11 -0.04 1.49 1.21 2tbdA11 ILE 66 HG13 -0.01 0.05 -0.14 -0.04 1.21 1.06 2tbdA11 ILE 66 HG23 0.10 0.01 -0.19 -0.04 0.93 0.81 2tbdA11 ILE 66 HD13 -0.05 -0.03 -0.48 -0.04 0.88 0.28 2tbdA11 LEU 67 H 0.20 0.43 0.14 -0.55 8.37 8.60 2tbdA11 LEU 67 HA 0.22 0.09 0.51 -0.75 4.35 4.41 2tbdA11 LEU 67 HB2 0.09 -0.10 0.07 -0.04 1.64 1.66 2tbdA11 LEU 67 HB3 0.08 -0.04 0.20 -0.04 1.64 1.84 2tbdA11 LEU 67 HG 0.14 0.08 -0.32 -0.04 1.64 1.49 2tbdA11 LEU 67 HD13 0.18 -0.02 -0.19 -0.04 0.93 0.85 2tbdA11 LEU 67 HD23 -0.22 0.02 -0.13 -0.04 0.89 0.52 2tbdA11 PHE 68 H 0.44 0.69 0.37 -0.55 8.34 9.30 2tbdA11 PHE 68 HA 0.27 0.02 0.63 -0.75 4.62 4.79 2tbdA11 PHE 68 HB2 0.27 0.15 0.19 -0.04 3.15 3.72 2tbdA11 PHE 68 HB3 0.28 -0.15 0.17 -0.04 3.06 3.33 2tbdA11 PHE 68 HD2 0.32 -0.06 -0.04 -0.04 7.28 7.46 2tbdA11 PHE 68 HE2 0.02 -0.02 -0.16 -0.04 7.38 7.17 2tbdA11 PHE 68 HZ -0.11 0.06 0.01 -0.04 7.32 7.24 2tbdA11 PHE 69 H 0.14 0.51 0.40 -0.55 8.34 8.83 2tbdA11 PHE 69 HA -0.14 0.30 1.12 -0.75 4.62 5.14 2tbdA11 PHE 69 HB2 -0.07 0.02 0.04 -0.04 3.15 3.10 2tbdA11 PHE 69 HB3 -0.05 -0.04 -0.22 -0.04 3.06 2.71 2tbdA11 PHE 69 HD2 -0.02 0.09 0.05 -0.04 7.28 7.37 2tbdA11 PHE 69 HE2 -0.27 -0.06 -0.17 -0.04 7.38 6.84 2tbdA11 PHE 69 HZ -0.40 -0.04 -0.13 -0.04 7.32 6.71 2tbdA11 LEU 70 H 0.02 0.37 0.27 -0.55 8.37 8.49 2tbdA11 LEU 70 HA -0.23 0.11 0.93 -0.75 4.35 4.40 2tbdA11 LEU 70 HB2 0.13 0.02 0.04 -0.04 1.64 1.79 2tbdA11 LEU 70 HB3 0.02 0.02 0.08 -0.04 1.64 1.72 2tbdA11 LEU 70 HG -0.13 0.12 0.17 -0.04 1.64 1.76 2tbdA11 LEU 70 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 2tbdA11 LEU 70 HD23 -0.05 0.01 0.01 -0.04 0.89 0.81 2tbdA11 THR 71 H -0.02 0.41 0.40 -0.55 8.28 8.53 2tbdA11 THR 71 HA 0.20 0.22 0.72 -0.75 4.39 4.77 2tbdA11 THR 71 HB 0.62 0.01 -0.02 -0.04 4.32 4.89 2tbdA11 THR 71 HG23 0.03 0.02 -0.29 -0.04 1.22 0.93 2tbdA11 PRO 72 HA 0.06 0.04 0.53 -0.51 4.44 4.57 2tbdA11 PRO 72 HB2 0.14 -0.09 0.18 -0.04 2.28 2.47 2tbdA11 PRO 72 HB3 0.09 0.05 0.13 -0.04 2.02 2.25 2tbdA11 PRO 72 HG2 0.28 -0.14 0.10 -0.04 2.03 2.24 2tbdA11 PRO 72 HG3 0.13 0.10 0.05 -0.04 2.03 2.27 2tbdA11 PRO 72 HD2 0.40 0.02 0.20 -0.04 3.68 4.27 2tbdA11 PRO 72 HD3 0.20 0.34 0.15 -0.04 3.65 4.30 2tbdA11 HIS 73 H 0.39 0.07 0.10 -0.55 8.41 8.42 2tbdA11 HIS 73 HA 0.06 0.01 0.33 -0.75 4.63 4.27 2tbdA11 HIS 73 HB2 0.10 -0.05 0.16 -0.04 3.26 3.43 2tbdA11 HIS 73 HB3 0.09 -0.01 0.14 -0.04 3.20 3.38 2tbdA11 HIS 73 HD2 0.19 -0.00 0.01 -0.04 6.97 7.11 2tbdA11 HIS 73 HE1 -0.18 0.02 -0.11 -0.04 7.75 7.43 2tbdA11 ARG 74 H 0.05 0.05 0.15 -0.55 8.46 8.15 2tbdA11 ARG 74 HA -0.57 0.21 0.70 -0.75 4.34 3.93 2tbdA11 ARG 74 HB2 -0.05 -0.05 0.06 -0.04 1.90 1.81 2tbdA11 ARG 74 HB3 -0.14 -0.01 -0.06 -0.04 1.80 1.55 2tbdA11 ARG 74 HG2 -0.11 0.08 -0.18 -0.04 1.67 1.41 2tbdA11 ARG 74 HG3 -0.06 -0.04 0.01 -0.04 1.67 1.55 2tbdA11 ARG 74 HD2 -0.10 -0.02 0.05 -0.04 3.22 3.11 2tbdA11 ARG 74 HD3 -0.19 0.02 -0.03 -0.04 3.22 2.98 2tbdA11 HIS 75 H -0.49 0.28 -0.07 -0.55 8.41 7.59 2tbdA11 HIS 75 HA 0.03 0.10 0.66 -0.75 4.63 4.66 2tbdA11 HIS 75 HB2 0.03 -0.05 -0.19 -0.04 3.26 3.01 2tbdA11 HIS 75 HB3 0.09 0.02 -0.02 -0.04 3.20 3.25 2tbdA11 HIS 75 HD2 -0.25 -0.04 -0.17 -0.04 6.97 6.46 2tbdA11 HIS 75 HE1 -0.48 0.03 -0.46 -0.04 7.75 6.80 2tbdA11 ARG 76 H 0.14 0.13 0.15 -0.55 8.46 8.33 2tbdA11 ARG 76 HA 0.08 0.25 0.71 -0.75 4.34 4.63 2tbdA11 ARG 76 HB2 0.08 -0.06 0.21 -0.04 1.90 2.09 2tbdA11 ARG 76 HB3 0.06 -0.01 0.12 -0.04 1.80 1.93 2tbdA11 ARG 76 HG2 0.05 0.07 -0.05 -0.04 1.67 1.70 2tbdA11 ARG 76 HG3 0.06 0.00 0.02 -0.04 1.67 1.72 2tbdA11 ARG 76 HD2 0.07 -0.03 0.04 -0.04 3.22 3.25 2tbdA11 ARG 76 HD3 0.05 0.10 -0.05 -0.04 3.22 3.27 2tbdA11 VAL 77 H 0.10 0.30 0.26 -0.55 8.24 8.35 2tbdA11 VAL 77 HA 0.37 0.06 0.29 -0.75 4.13 4.11 2tbdA11 VAL 77 HB 0.04 0.03 0.14 -0.04 2.12 2.28 2tbdA11 VAL 77 HG13 0.04 0.03 0.03 -0.04 0.97 1.03 2tbdA11 VAL 77 HG23 0.09 0.01 0.13 -0.04 0.95 1.14 2tbdA11 SER 78 H 0.01 -0.02 -0.65 -0.55 8.46 7.25 2tbdA11 SER 78 HA -0.25 0.16 0.48 -0.75 4.49 4.13 2tbdA11 SER 78 HB2 -0.07 0.02 -0.03 -0.04 3.95 3.83 2tbdA11 SER 78 HB3 -0.26 0.07 0.10 -0.04 3.93 3.80 2tbdA11 ALA 79 H 0.04 0.20 -0.05 -0.55 8.40 8.03 2tbdA11 ALA 79 HA 0.04 0.09 0.46 -0.75 4.34 4.18 2tbdA11 ALA 79 HB3 0.09 0.00 0.11 -0.04 1.41 1.58 2tbdA11 ILE 80 H -0.00 0.39 -0.10 -0.55 8.25 7.98 2tbdA11 ILE 80 HA -0.08 0.05 0.28 -0.75 4.18 3.68 2tbdA11 ILE 80 HB -0.44 0.02 -0.11 -0.04 1.89 1.32 2tbdA11 ILE 80 HG12 -0.17 -0.10 -0.10 -0.04 1.49 1.08 2tbdA11 ILE 80 HG13 -0.95 0.08 -0.19 -0.04 1.21 0.11 2tbdA11 ILE 80 HG23 -0.68 0.00 -0.18 -0.04 0.93 0.03 2tbdA11 ILE 80 HD13 -1.05 0.02 -0.12 -0.04 0.88 -0.31 2tbdA11 ASN 81 H -0.03 0.21 -0.91 -0.55 8.53 7.25 2tbdA11 ASN 81 HA -0.03 -0.02 0.39 -0.75 4.76 4.35 2tbdA11 ASN 81 HB2 -0.04 0.03 0.14 -0.04 2.88 2.97 2tbdA11 ASN 81 HB3 -0.10 0.06 0.25 -0.04 2.79 2.96 2tbdA11 ASN 81 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.93 2tbdA11 ASN 81 HD22 -0.01 0.05 0.05 -0.04 7.74 7.79 2tbdA11 ASN 82 H -0.00 0.46 -0.21 -0.55 8.53 8.24 2tbdA11 ASN 82 HA 0.02 0.01 0.42 -0.75 4.76 4.45 2tbdA11 ASN 82 HB2 0.04 0.15 0.28 -0.04 2.88 3.31 2tbdA11 ASN 82 HB3 0.06 -0.04 -0.03 -0.04 2.79 2.74 2tbdA11 ASN 82 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 2tbdA11 ASN 82 HD22 0.05 -0.03 -0.00 -0.04 7.74 7.72 2tbdA11 TYR 83 H 0.12 0.34 -0.40 -0.55 8.29 7.81 2tbdA11 TYR 83 HA -0.00 0.07 0.46 -0.75 4.56 4.34 2tbdA11 TYR 83 HB2 0.04 0.01 0.02 -0.04 3.06 3.09 2tbdA11 TYR 83 HB3 -0.04 0.10 0.12 -0.04 2.98 3.12 2tbdA11 TYR 83 HD2 0.00 0.00 -0.03 -0.04 7.15 7.08 2tbdA11 TYR 83 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 2tbdA11 ALA 84 H -0.16 0.48 -0.02 -0.55 8.40 8.14 2tbdA11 ALA 84 HA -0.53 0.01 0.30 -0.75 4.34 3.36 2tbdA11 ALA 84 HB3 -0.20 0.00 0.04 -0.04 1.41 1.21 2tbdA11 GLN 85 H -0.06 0.30 -0.83 -0.55 8.47 7.34 2tbdA11 GLN 85 HA -0.08 0.03 0.42 -0.75 4.36 3.97 2tbdA11 GLN 85 HB2 -0.01 0.18 0.18 -0.04 2.15 2.46 2tbdA11 GLN 85 HB3 -0.01 -0.07 -0.06 -0.04 2.02 1.84 2tbdA11 GLN 85 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.29 2tbdA11 GLN 85 HG3 -0.01 -0.07 -0.05 -0.04 2.39 2.21 2tbdA11 GLN 85 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 2tbdA11 GLN 85 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 2tbdA11 LYS 86 H 0.02 0.47 -0.16 -0.55 8.42 8.20 2tbdA11 LYS 86 HA 0.01 -0.01 0.38 -0.75 4.32 3.94 2tbdA11 LYS 86 HB2 0.14 0.19 0.24 -0.04 1.87 2.40 2tbdA11 LYS 86 HB3 0.12 -0.07 0.01 -0.04 1.79 1.80 2tbdA11 LYS 86 HG2 0.06 -0.05 0.05 -0.04 1.46 1.48 2tbdA11 LYS 86 HG3 0.04 -0.05 0.10 -0.04 1.46 1.51 2tbdA11 LYS 86 HD2 0.04 -0.09 0.02 -0.04 1.69 1.62 2tbdA11 LYS 86 HD3 0.05 0.24 0.15 -0.04 1.68 2.09 2tbdA11 LYS 86 HE2 0.08 0.08 -0.12 -0.04 2.99 2.99 2tbdA11 LYS 86 HE3 0.05 -0.07 -0.01 -0.04 2.99 2.93 2tbdA11 LEU 87 H -0.05 0.25 -1.08 -0.55 8.37 6.94 2tbdA11 LEU 87 HA 0.31 0.07 0.63 -0.75 4.35 4.60 2tbdA11 LEU 87 HB2 -0.06 0.16 0.10 -0.04 1.64 1.80 2tbdA11 LEU 87 HB3 0.34 -0.10 0.11 -0.04 1.64 1.95 2tbdA11 LEU 87 HG 0.07 0.01 -0.23 -0.04 1.64 1.44 2tbdA11 LEU 87 HD13 -0.55 0.01 -0.15 -0.04 0.93 0.20 2tbdA11 LEU 87 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.88 2tbdA11 CYS 88 H -0.24 0.34 -0.63 -0.55 8.50 7.42 2tbdA11 CYS 88 HA -0.70 0.23 0.88 -0.75 4.58 4.24 2tbdA11 CYS 88 HB2 -0.21 0.10 -0.01 -0.04 2.97 2.81 2tbdA11 CYS 88 HB3 -0.19 -0.02 0.08 -0.04 2.97 2.80 2tbdA11 THR 89 H -0.88 0.17 -0.17 -0.55 8.28 6.84 2tbdA11 THR 89 HA -0.14 0.18 0.68 -0.75 4.39 4.35 2tbdA11 THR 89 HB 0.10 -0.01 0.20 -0.04 4.32 4.57 2tbdA11 THR 89 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 2tbdA11 PHE 90 H -0.88 0.09 -0.67 -0.55 8.34 6.33 2tbdA11 PHE 90 HA -0.01 0.15 0.67 -0.75 4.62 4.67 2tbdA11 PHE 90 HB2 -0.04 -0.04 -0.11 -0.04 3.15 2.92 2tbdA11 PHE 90 HB3 -0.02 0.06 -0.01 -0.04 3.06 3.04 2tbdA11 PHE 90 HD2 -0.06 0.09 -0.39 -0.04 7.28 6.87 2tbdA11 PHE 90 HE2 -0.08 0.05 -0.03 -0.04 7.38 7.28 2tbdA11 PHE 90 HZ -0.07 -0.04 0.00 -0.04 7.32 7.18 2tbdA11 SER 91 H -0.49 0.11 0.07 -0.55 8.46 7.61 2tbdA11 SER 91 HA 0.01 0.18 0.73 -0.75 4.49 4.66 2tbdA11 SER 91 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 2tbdA11 SER 91 HB3 -0.01 -0.17 0.23 -0.04 3.93 3.93 2tbdA11 PHE 92 H 0.21 0.02 0.17 -0.55 8.34 8.19 2tbdA11 PHE 92 HA -0.13 0.17 0.52 -0.75 4.62 4.42 2tbdA11 PHE 92 HB2 -0.11 0.05 0.14 -0.04 3.15 3.18 2tbdA11 PHE 92 HB3 -0.11 -0.01 0.13 -0.04 3.06 3.04 2tbdA11 PHE 92 HD2 -0.22 0.01 -0.01 -0.04 7.28 7.02 2tbdA11 PHE 92 HE2 -1.28 0.07 -0.04 -0.04 7.38 6.09 2tbdA11 PHE 92 HZ -1.06 -0.06 -0.18 -0.04 7.32 5.97 2tbdA11 LEU 93 H 0.06 0.21 0.14 -0.55 8.37 8.23 2tbdA11 LEU 93 HA -0.58 -0.02 0.63 -0.75 4.35 3.62 2tbdA11 LEU 93 HB2 -0.31 0.22 -0.16 -0.04 1.64 1.35 2tbdA11 LEU 93 HB3 -0.15 -0.02 0.04 -0.04 1.64 1.47 2tbdA11 LEU 93 HG -0.14 -0.19 -0.14 -0.04 1.64 1.13 2tbdA11 LEU 93 HD13 -0.20 -0.02 -0.00 -0.04 0.93 0.66 2tbdA11 LEU 93 HD23 -0.09 -0.05 -0.35 -0.04 0.89 0.36 2tbdA11 ILE 94 H -0.17 0.37 0.10 -0.55 8.25 8.00 2tbdA11 ILE 94 HA 0.15 0.22 0.89 -0.75 4.18 4.68 2tbdA11 ILE 94 HB 0.06 0.25 0.20 -0.04 1.89 2.35 2tbdA11 ILE 94 HG12 0.20 0.06 -0.26 -0.04 1.49 1.45 2tbdA11 ILE 94 HG13 0.26 -0.08 -0.55 -0.04 1.21 0.80 2tbdA11 ILE 94 HG23 0.47 -0.03 -0.03 -0.04 0.93 1.30 2tbdA11 ILE 94 HD13 -0.02 -0.05 -0.20 -0.04 0.88 0.57 2tbdA11 CYS 95 H 0.06 0.20 -0.19 -0.55 8.50 8.02 2tbdA11 CYS 95 HA 0.27 -0.04 0.75 -0.75 4.58 4.80 2tbdA11 CYS 95 HB2 -0.00 -0.03 0.01 -0.04 2.97 2.91 2tbdA11 CYS 95 HB3 0.01 0.04 0.03 -0.04 2.97 3.01 2tbdA11 LYS 96 H 0.29 0.48 0.25 -0.55 8.42 8.87 2tbdA11 LYS 96 HA 0.10 0.16 0.75 -0.75 4.32 4.57 2tbdA11 LYS 96 HB2 -0.12 0.06 0.06 -0.04 1.87 1.84 2tbdA11 LYS 96 HB3 -0.08 -0.14 0.13 -0.04 1.79 1.67 2tbdA11 LYS 96 HG2 0.10 0.20 -0.07 -0.04 1.46 1.66 2tbdA11 LYS 96 HG3 0.24 0.03 -0.42 -0.04 1.46 1.27 2tbdA11 LYS 96 HD2 0.13 -0.02 -0.04 -0.04 1.69 1.72 2tbdA11 LYS 96 HD3 -0.02 -0.14 -0.00 -0.04 1.68 1.48 2tbdA11 LYS 96 HE2 0.06 0.05 -0.30 -0.04 2.99 2.76 2tbdA11 LYS 96 HE3 0.07 0.11 -0.14 -0.04 2.99 2.99 2tbdA11 GLY 97 H 0.01 0.12 0.16 -0.55 8.43 8.18 2tbdA11 GLY 97 HA2 -0.02 0.16 0.62 -0.51 4.01 4.26 2tbdA11 GLY 97 HA3 -0.15 0.01 0.44 -0.51 4.01 3.80 2tbdA11 VAL 98 H -0.44 0.46 0.26 -0.55 8.24 7.97 2tbdA11 VAL 98 HA -0.18 0.04 0.79 -0.75 4.13 4.03 2tbdA11 VAL 98 HB -0.26 0.02 -0.35 -0.04 2.12 1.48 2tbdA11 VAL 98 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.60 2tbdA11 VAL 98 HG23 0.07 0.03 -0.47 -0.04 0.95 0.53 2tbdA11 ASN 99 H -0.13 0.18 -0.14 -0.55 8.53 7.89 2tbdA11 ASN 99 HA -0.11 0.15 0.66 -0.75 4.76 4.71 2tbdA11 ASN 99 HB2 -0.05 0.11 -0.22 -0.04 2.88 2.67 2tbdA11 ASN 99 HB3 0.01 0.01 -0.10 -0.04 2.79 2.67 2tbdA11 ASN 99 HD21 0.02 0.23 0.08 -0.04 7.03 7.32 2tbdA11 ASN 99 HD22 0.00 -0.05 0.04 -0.04 7.74 7.69 2tbdA11 LYS 100 H -0.08 0.10 -0.17 -0.55 8.42 7.72 2tbdA11 LYS 100 HA 0.01 0.17 0.77 -0.75 4.32 4.52 2tbdA11 LYS 100 HB2 0.07 0.03 -0.08 -0.04 1.87 1.86 2tbdA11 LYS 100 HB3 -0.12 -0.16 0.10 -0.04 1.79 1.57 2tbdA11 LYS 100 HG2 0.13 -0.04 -0.02 -0.04 1.46 1.50 2tbdA11 LYS 100 HG3 0.07 0.06 0.10 -0.04 1.46 1.65 2tbdA11 LYS 100 HD2 0.09 0.06 -0.15 -0.04 1.69 1.65 2tbdA11 LYS 100 HD3 0.21 0.03 -0.04 -0.04 1.68 1.83 2tbdA11 LYS 100 HE2 0.08 -0.02 0.00 -0.04 2.99 3.01 2tbdA11 LYS 100 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 2tbdA11 GLU 101 H 0.07 0.24 -0.02 -0.55 8.60 8.33 2tbdA11 GLU 101 HA 0.25 0.13 0.43 -0.75 4.29 4.35 2tbdA11 GLU 101 HB2 0.47 -0.11 0.19 -0.04 2.09 2.61 2tbdA11 GLU 101 HB3 0.27 0.07 -0.00 -0.04 1.99 2.29 2tbdA11 GLU 101 HG2 -0.12 0.07 -0.04 -0.04 2.34 2.21 2tbdA11 GLU 101 HG3 -0.08 -0.05 -0.18 -0.04 2.34 1.98 2tbdA11 TYR 102 H 0.60 0.20 0.06 -0.55 8.29 8.60 2tbdA11 TYR 102 HA -0.38 -0.01 0.27 -0.75 4.56 3.69 2tbdA11 TYR 102 HB2 -0.12 0.15 0.08 -0.04 3.06 3.14 2tbdA11 TYR 102 HB3 0.13 -0.05 0.01 -0.04 2.98 3.02 2tbdA11 TYR 102 HD2 -0.18 -0.03 -0.67 -0.04 7.15 6.23 2tbdA11 TYR 102 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 2tbdA11 LEU 103 H 0.16 -0.11 -1.08 -0.55 8.37 6.79 2tbdA11 LEU 103 HA 0.17 0.09 0.41 -0.75 4.35 4.27 2tbdA11 LEU 103 HB2 0.06 -0.11 -0.05 -0.04 1.64 1.50 2tbdA11 LEU 103 HB3 -0.32 0.07 0.03 -0.04 1.64 1.38 2tbdA11 LEU 103 HG 0.31 0.03 -0.04 -0.04 1.64 1.91 2tbdA11 LEU 103 HD13 0.46 0.00 -0.06 -0.04 0.93 1.29 2tbdA11 LEU 103 HD23 0.27 -0.01 -0.10 -0.04 0.89 1.01 2tbdA11 MET 104 H -0.66 0.35 0.07 -0.55 8.47 7.69 2tbdA11 MET 104 HA -1.17 0.01 0.35 -0.75 4.52 2.95 2tbdA11 MET 104 HB2 -0.68 0.11 0.27 -0.04 2.15 1.81 2tbdA11 MET 104 HB3 -0.52 -0.03 0.11 -0.04 2.03 1.55 2tbdA11 MET 104 HG2 -0.82 -0.05 -0.07 -0.04 2.63 1.64 2tbdA11 MET 104 HG3 -0.54 -0.01 0.05 -0.04 2.56 2.02 2tbdA11 MET 104 HE3 0.02 -0.03 -0.02 -0.04 2.10 2.02 2tbdA11 TYR 105 H -0.14 0.43 -0.52 -0.55 8.29 7.52 2tbdA11 TYR 105 HA -0.58 0.02 0.36 -0.75 4.56 3.61 2tbdA11 TYR 105 HB2 0.15 -0.06 -0.05 -0.04 3.06 3.05 2tbdA11 TYR 105 HB3 -0.32 0.09 -0.01 -0.04 2.98 2.70 2tbdA11 TYR 105 HD2 0.01 0.07 -0.13 -0.04 7.15 7.05 2tbdA11 TYR 105 HE2 0.34 0.06 -0.02 -0.04 6.85 7.19 2tbdA11 SER 106 H -0.20 0.49 -0.06 -0.55 8.46 8.15 2tbdA11 SER 106 HA -0.18 -0.00 0.44 -0.75 4.49 3.99 2tbdA11 SER 106 HB2 -0.17 0.24 0.34 -0.04 3.95 4.32 2tbdA11 SER 106 HB3 0.01 -0.05 0.06 -0.04 3.93 3.90 2tbdA11 ALA 107 H -0.02 0.48 -0.07 -0.55 8.40 8.25 2tbdA11 ALA 107 HA 0.06 0.00 0.39 -0.75 4.34 4.04 2tbdA11 ALA 107 HB3 0.27 -0.01 0.01 -0.04 1.41 1.64 2tbdA11 LEU 108 H -0.36 0.20 -0.91 -0.55 8.37 6.76 2tbdA11 LEU 108 HA -0.46 -0.01 0.62 -0.75 4.35 3.74 2tbdA11 LEU 108 HB2 -0.80 0.08 0.28 -0.04 1.64 1.15 2tbdA11 LEU 108 HB3 -0.85 -0.10 0.03 -0.04 1.64 0.68 2tbdA11 LEU 108 HG -0.68 0.16 -0.02 -0.04 1.64 1.06 2tbdA11 LEU 108 HD13 -0.74 -0.07 -0.10 -0.04 0.93 -0.02 2tbdA11 LEU 108 HD23 -1.03 -0.02 -0.01 -0.04 0.89 -0.21 2tbdA11 THR 109 H -0.38 0.42 0.00 -0.55 8.28 7.77 2tbdA11 THR 109 HA -0.14 0.02 0.47 -0.75 4.39 3.98 2tbdA11 THR 109 HB -0.09 -0.11 0.07 -0.04 4.32 4.14 2tbdA11 THR 109 HG23 -0.66 0.03 -0.01 -0.04 1.22 0.54 2tbdA11 ARG 110 H -0.05 0.24 -0.20 -0.55 8.46 7.90 2tbdA11 ARG 110 HA -0.01 -0.03 0.64 -0.75 4.34 4.19 2tbdA11 ARG 110 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 2tbdA11 ARG 110 HB3 0.04 0.10 0.02 -0.04 1.80 1.92 2tbdA11 ARG 110 HG2 0.01 -0.00 0.05 -0.04 1.67 1.68 2tbdA11 ARG 110 HG3 0.00 -0.03 0.07 -0.04 1.67 1.67 2tbdA11 ARG 110 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 2tbdA11 ARG 110 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 2tbdA11 ASP 111 H -0.02 -0.00 0.13 -0.55 8.40 7.97 2tbdA11 ASP 111 HA -0.10 0.06 0.13 -0.75 4.63 3.97 2tbdA11 ASP 111 HB2 -0.04 -0.04 0.07 -0.04 2.71 2.65 2tbdA11 ASP 111 HB3 -0.09 -0.01 0.05 -0.04 2.70 2.60 2tbdA11 PRO 112 HA -0.20 0.01 0.31 -0.51 4.44 4.05 2tbdA11 PRO 112 HB2 -0.59 0.10 0.14 -0.04 2.28 1.89 2tbdA11 PRO 112 HB3 -0.22 -0.03 0.13 -0.04 2.02 1.87 2tbdA11 PRO 112 HG2 -0.72 -0.00 0.03 -0.04 2.03 1.29 2tbdA11 PRO 112 HG3 -0.13 -0.04 0.08 -0.04 2.03 1.91 2tbdA11 PRO 112 HD2 -0.46 0.12 0.24 -0.04 3.68 3.54 2tbdA11 PRO 112 HD3 -0.15 0.05 0.26 -0.04 3.65 3.78 2tbdA11 PHE 113 H -0.21 0.40 -0.03 -0.55 8.34 7.94 2tbdA11 PHE 113 HA -0.20 0.11 0.83 -0.75 4.62 4.61 2tbdA11 PHE 113 HB2 -0.13 0.30 0.21 -0.04 3.15 3.48 2tbdA11 PHE 113 HB3 -0.16 0.04 0.29 -0.04 3.06 3.18 2tbdA11 PHE 113 HD2 -0.11 0.32 0.13 -0.04 7.28 7.57 2tbdA11 PHE 113 HE2 0.03 -0.13 -0.07 -0.04 7.38 7.17 2tbdA11 PHE 113 HZ 0.16 -0.22 -0.04 -0.04 7.32 7.18 2tbdA11 SER 114 H 0.00 0.20 0.28 -0.55 8.46 8.40 2tbdA11 SER 114 HA 0.01 0.19 0.61 -0.75 4.49 4.55 2tbdA11 SER 114 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 2tbdA11 SER 114 HB3 0.01 -0.07 0.04 -0.04 3.93 3.86 2tbdA11 VAL 115 H 0.03 0.17 0.22 -0.55 8.24 8.11 2tbdA11 VAL 115 HA 0.10 0.09 0.94 -0.75 4.13 4.52 2tbdA11 VAL 115 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 2tbdA11 VAL 115 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.65 2tbdA11 VAL 115 HG23 0.16 0.09 -0.26 -0.04 0.95 0.89 2tbdA11 ILE 116 H -0.24 0.23 0.16 -0.55 8.25 7.85 2tbdA11 ILE 116 HA -0.05 0.16 0.97 -0.75 4.18 4.51 2tbdA11 ILE 116 HB -0.11 -0.04 0.27 -0.04 1.89 1.97 2tbdA11 ILE 116 HG12 -0.02 0.01 -0.39 -0.04 1.49 1.05 2tbdA11 ILE 116 HG13 -0.05 -0.10 -0.18 -0.04 1.21 0.84 2tbdA11 ILE 116 HG23 -0.05 -0.03 -0.05 -0.04 0.93 0.76 2tbdA11 ILE 116 HD13 0.00 -0.04 -0.40 -0.04 0.88 0.41 2tbdA11 GLU 117 H -0.17 0.34 0.34 -0.55 8.60 8.57 2tbdA11 GLU 117 HA -0.05 0.23 0.82 -0.75 4.29 4.54 2tbdA11 GLU 117 HB2 -0.16 0.03 -0.14 -0.04 2.09 1.78 2tbdA11 GLU 117 HB3 -0.33 -0.08 0.03 -0.04 1.99 1.57 2tbdA11 GLU 117 HG2 -0.15 0.05 0.10 -0.04 2.34 2.30 2tbdA11 GLU 117 HG3 -0.06 0.06 0.21 -0.04 2.34 2.51 2tbdA11 GLU 118 H 0.04 0.32 0.25 -0.55 8.60 8.66 2tbdA11 GLU 118 HA 0.14 0.40 0.76 -0.75 4.29 4.84 2tbdA11 GLU 118 HB2 0.47 -0.24 0.04 -0.04 2.09 2.31 2tbdA11 GLU 118 HB3 0.24 0.08 0.05 -0.04 1.99 2.33 2tbdA11 GLU 118 HG2 0.22 0.06 -0.33 -0.04 2.34 2.24 2tbdA11 GLU 118 HG3 0.12 -0.09 -0.21 -0.04 2.34 2.12 2tbdA11 SER 119 H 0.11 0.01 0.16 -0.55 8.46 8.19 2tbdA11 SER 119 HA 0.16 0.23 0.89 -0.75 4.49 5.03 2tbdA11 SER 119 HB2 0.05 -0.26 0.13 -0.04 3.95 3.83 2tbdA11 SER 119 HB3 0.13 0.06 -0.03 -0.04 3.93 4.05 2tbdA11 LEU 120 H 0.56 -0.14 0.05 -0.55 8.37 8.29 2tbdA11 LEU 120 HA 0.17 0.24 0.55 -0.75 4.35 4.56 2tbdA11 LEU 120 HB2 0.10 -0.13 0.07 -0.04 1.64 1.64 2tbdA11 LEU 120 HB3 -0.11 -0.13 0.06 -0.04 1.64 1.42 2tbdA11 LEU 120 HG 0.32 -0.05 -0.11 -0.04 1.64 1.76 2tbdA11 LEU 120 HD13 -1.07 -0.01 -0.20 -0.04 0.93 -0.39 2tbdA11 LEU 120 HD23 0.03 -0.04 0.14 -0.04 0.89 0.98 2tbdA11 PRO 121 HA 0.07 0.15 0.42 -0.51 4.44 4.56 2tbdA11 PRO 121 HB2 0.04 0.03 0.23 -0.04 2.28 2.53 2tbdA11 PRO 121 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 2tbdA11 PRO 121 HG2 0.04 0.03 0.03 -0.04 2.03 2.10 2tbdA11 PRO 121 HG3 0.06 0.01 0.07 -0.04 2.03 2.12 2tbdA11 PRO 121 HD2 0.03 0.14 0.16 -0.04 3.68 3.97 2tbdA11 PRO 121 HD3 0.08 0.19 0.27 -0.04 3.65 4.15 2tbdA11 GLY 122 H 0.07 0.29 -0.85 -0.55 8.43 7.39 2tbdA11 GLY 122 HA2 0.07 0.02 0.23 -0.51 4.01 3.82 2tbdA11 GLY 122 HA3 0.02 0.15 0.49 -0.51 4.01 4.16 2tbdA11 GLY 123 H -0.13 0.06 -0.16 -0.55 8.43 7.66 2tbdA11 GLY 123 HA2 -0.68 -0.07 0.18 -0.51 4.01 2.93 2tbdA11 GLY 123 HA3 -0.62 0.26 0.83 -0.51 4.01 3.97 2tbdA11 LEU 124 H -1.64 0.14 0.06 -0.55 8.37 6.38 2tbdA11 LEU 124 HA -1.10 0.08 0.59 -0.75 4.35 3.16 2tbdA11 LEU 124 HB2 -1.06 0.06 0.06 -0.04 1.64 0.66 2tbdA11 LEU 124 HB3 -2.52 0.03 0.05 -0.04 1.64 -0.84 2tbdA11 LEU 124 HG -1.40 -0.02 -0.04 -0.04 1.64 0.14 2tbdA11 LEU 124 HD13 -0.09 -0.01 -0.34 -0.04 0.93 0.46 2tbdA11 LEU 124 HD23 -1.36 0.01 -0.20 -0.04 0.89 -0.71 2tbdA11 LYS 125 H -0.11 0.16 -0.00 -0.55 8.42 7.92 2tbdA11 LYS 125 HA 0.32 0.21 0.78 -0.75 4.32 4.88 2tbdA11 LYS 125 HB2 0.33 0.06 -0.05 -0.04 1.87 2.16 2tbdA11 LYS 125 HB3 0.30 -0.12 0.01 -0.04 1.79 1.93 2tbdA11 LYS 125 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.41 2tbdA11 LYS 125 HG3 0.11 0.06 -0.00 -0.04 1.46 1.59 2tbdA11 LYS 125 HD2 0.08 -0.01 -0.12 -0.04 1.69 1.61 2tbdA11 LYS 125 HD3 0.03 0.02 -0.17 -0.04 1.68 1.51 2tbdA11 LYS 125 HE2 -0.07 0.24 -1.13 -0.04 2.99 2.00 2tbdA11 LYS 125 HE3 -0.02 -0.08 -0.40 -0.04 2.99 2.45 2tbdA11 GLU 126 H 0.05 0.08 0.08 -0.55 8.60 8.27 2tbdA11 GLU 126 HA -0.34 0.04 0.40 -0.75 4.29 3.64 2tbdA11 GLU 126 HB2 -0.02 -0.10 0.20 -0.04 2.09 2.13 2tbdA11 GLU 126 HB3 -0.05 0.02 0.04 -0.04 1.99 1.96 2tbdA11 GLU 126 HG2 -0.14 0.02 0.04 -0.04 2.34 2.22 2tbdA11 GLU 126 HG3 -0.13 -0.02 0.07 -0.04 2.34 2.22 2tbdA11 HIS 127 H 0.24 -0.03 -0.02 -0.55 8.41 8.06 2tbdA11 HIS 127 HA -0.02 0.04 0.34 -0.75 4.63 4.23 2tbdA11 HIS 127 HB2 -0.02 -0.07 0.19 -0.04 3.26 3.32 2tbdA11 HIS 127 HB3 -0.00 -0.03 0.13 -0.04 3.20 3.26 2tbdA11 HIS 127 HD2 0.00 -0.04 -0.01 -0.04 6.97 6.88 2tbdA11 HIS 127 HE1 0.09 -0.11 -0.04 -0.04 7.75 7.65 2tbdA11 ASP 128 H -0.31 0.02 0.10 -0.55 8.40 7.67 2tbdA11 ASP 128 HA -0.79 0.12 0.55 -0.75 4.63 3.77 2tbdA11 ASP 128 HB2 -0.45 0.06 0.16 -0.04 2.71 2.43 2tbdA11 ASP 128 HB3 -0.37 0.00 0.13 -0.04 2.70 2.42 2tbdA11 PHE 129 H -0.88 0.15 0.19 -0.55 8.34 7.24 2tbdA11 PHE 129 HA -0.22 0.17 0.95 -0.75 4.62 4.77 2tbdA11 PHE 129 HB2 -0.14 0.08 -0.05 -0.04 3.15 2.99 2tbdA11 PHE 129 HB3 -0.29 0.06 0.08 -0.04 3.06 2.86 2tbdA11 PHE 129 HD2 -0.14 0.15 -0.52 -0.04 7.28 6.74 2tbdA11 PHE 129 HE2 -0.01 0.29 0.04 -0.04 7.38 7.65 2tbdA11 PHE 129 HZ 0.08 -0.25 0.12 -0.04 7.32 7.23 2tbdA11 ASN 130 H 0.08 0.20 0.21 -0.55 8.53 8.47 2tbdA11 ASN 130 HA 0.08 0.27 0.68 -0.75 4.76 5.03 2tbdA11 ASN 130 HB2 0.02 -0.15 -0.24 -0.04 2.88 2.47 2tbdA11 ASN 130 HB3 0.05 0.15 -0.02 -0.04 2.79 2.92 2tbdA11 ASN 130 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 2tbdA11 ASN 130 HD22 0.01 -0.05 0.04 -0.04 7.74 7.70 2tbdA11 PRO 131 HA 0.11 0.08 0.44 -0.51 4.44 4.55 2tbdA11 PRO 131 HB2 0.06 0.08 0.03 -0.04 2.28 2.42 2tbdA11 PRO 131 HB3 0.09 -0.01 0.03 -0.04 2.02 2.09 2tbdA11 PRO 131 HG2 0.05 0.07 -0.01 -0.04 2.03 2.09 2tbdA11 PRO 131 HG3 0.06 0.09 0.02 -0.04 2.03 2.16 2tbdA11 PRO 131 HD2 0.05 0.07 0.18 -0.04 3.68 3.94 2tbdA11 PRO 131 HD3 0.08 0.21 0.19 -0.04 3.65 4.09 2tbdA11 GLU 132 H 0.07 0.12 0.15 -0.55 8.60 8.40 2tbdA11 GLU 132 HA 0.05 -0.02 0.40 -0.75 4.29 3.97 2tbdA11 GLU 132 HB2 0.04 0.09 0.07 -0.04 2.09 2.25 2tbdA11 GLU 132 HB3 0.04 -0.11 0.09 -0.04 1.99 1.97 2tbdA11 GLU 132 HG2 0.05 -0.00 0.08 -0.04 2.34 2.42 2tbdA11 GLU 132 HG3 0.06 -0.00 0.15 -0.04 2.34 2.51 2tbdA11 SER 133 H 0.04 0.06 0.19 -0.55 8.46 8.20 2tbdA11 SER 133 HA 0.03 0.21 0.64 -0.75 4.49 4.62 2tbdA11 SER 133 HB2 0.03 -0.07 0.09 -0.04 3.95 3.96 2tbdA11 SER 133 HB3 0.03 -0.01 0.08 -0.04 3.93 3.98 2tbdA11 SER 134 H 0.03 -0.06 -0.21 -0.55 8.46 7.68 2tbdA11 SER 134 HA 0.02 0.23 0.47 -0.75 4.49 4.46 2tbdA11 SER 134 HB2 0.02 0.07 -0.24 -0.04 3.95 3.76 2tbdA11 SER 134 HB3 0.02 -0.03 -0.01 -0.04 3.93 3.87