============================================================================= 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 1.000 108.467 2.501 5.964 -99.200 -91.000 PHE 17 1.000 114.617 9.834 2.568 -99.200 -91.000 HIS 20 0.900 105.569 10.967 8.508 -99.200 -91.000 PHE 23 1.000 91.898 6.317 6.181 -99.200 -91.000 PHE 31 1.000 102.004 4.209 -3.540 -99.200 -91.000 TYR 34 0.840 109.388 -1.351 9.315 -99.200 -91.000 TYR 44 0.840 110.765 -7.822 -5.550 -99.200 -91.000 TYR 51 0.840 99.150 -1.255 -7.207 -99.200 -91.000 PHE 55 1.000 114.032 -0.011 -7.365 -99.200 -91.000 HIS 59 0.900 117.134 -2.009 -0.981 -99.200 -91.000 TYR 62 0.840 118.587 0.484 12.162 -99.200 -91.000 HIS 64 0.900 110.249 -6.543 11.421 -99.200 -91.000 PHE 68 1.000 111.315 2.927 -1.889 -99.200 -91.000 PHE 69 1.000 104.689 -0.699 -3.684 -99.200 -91.000 HIS 73 0.900 97.343 3.109 -11.092 -99.200 -91.000 HIS 75 0.900 99.044 3.824 -7.958 -99.200 -91.000 TYR 83 0.840 99.223 -5.328 -3.208 -99.200 -91.000 PHE 90 1.000 100.595 -12.700 5.951 -99.200 -91.000 PHE 92 1.000 106.088 -5.903 11.203 -99.200 -91.000 TYR 102 0.840 118.620 9.407 -6.224 -99.200 -91.000 TYR 105 0.840 117.924 1.722 -4.358 -99.200 -91.000 PHE 113 1.000 117.974 2.035 6.912 -99.200 -91.000 HIS 127 0.900 117.563 3.944 -15.187 -99.200 -91.000 PHE 129 1.000 113.266 7.317 -8.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tbdA8 GLY 1 HA2 -0.01 -0.05 0.21 -0.51 4.01 3.65 2tbdA8 GLY 1 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.59 2tbdA8 SER 2 H -0.00 0.34 0.13 -0.55 8.46 8.37 2tbdA8 SER 2 HA -0.00 0.07 0.74 -0.75 4.49 4.54 2tbdA8 SER 2 HB2 0.00 -0.06 0.02 -0.04 3.95 3.87 2tbdA8 SER 2 HB3 -0.00 0.04 -0.11 -0.04 3.93 3.83 2tbdA8 LYS 3 H -0.00 0.06 0.06 -0.55 8.42 7.99 2tbdA8 LYS 3 HA 0.00 -0.09 0.41 -0.75 4.32 3.90 2tbdA8 LYS 3 HB2 0.00 0.04 -0.50 -0.04 1.87 1.37 2tbdA8 LYS 3 HB3 0.00 0.13 0.04 -0.04 1.79 1.92 2tbdA8 LYS 3 HG2 0.01 -0.05 0.07 -0.04 1.46 1.44 2tbdA8 LYS 3 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2tbdA8 LYS 3 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 2tbdA8 LYS 3 HD3 0.02 0.00 0.06 -0.04 1.68 1.72 2tbdA8 LYS 3 HE2 0.02 -0.02 0.05 -0.04 2.99 2.99 2tbdA8 LYS 3 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 2tbdA8 VAL 4 H -0.00 0.02 0.11 -0.55 8.24 7.82 2tbdA8 VAL 4 HA -0.02 -0.04 0.31 -0.75 4.13 3.63 2tbdA8 VAL 4 HB -0.02 -0.04 0.11 -0.04 2.12 2.14 2tbdA8 VAL 4 HG13 -0.09 -0.00 0.02 -0.04 0.97 0.85 2tbdA8 VAL 4 HG23 -0.02 0.00 0.10 -0.04 0.95 0.99 2tbdA8 GLU 5 H -0.03 -0.01 0.14 -0.55 8.60 8.15 2tbdA8 GLU 5 HA -0.02 0.16 0.51 -0.75 4.29 4.18 2tbdA8 GLU 5 HB2 -0.03 0.01 0.05 -0.04 2.09 2.07 2tbdA8 GLU 5 HB3 -0.02 0.06 0.09 -0.04 1.99 2.08 2tbdA8 GLU 5 HG2 -0.04 -0.10 0.06 -0.04 2.34 2.22 2tbdA8 GLU 5 HG3 -0.04 -0.01 -0.32 -0.04 2.34 1.93 2tbdA8 ASP 6 H -0.03 0.12 0.13 -0.55 8.40 8.07 2tbdA8 ASP 6 HA -0.08 0.14 0.59 -0.75 4.63 4.52 2tbdA8 ASP 6 HB2 -0.04 0.00 0.13 -0.04 2.71 2.77 2tbdA8 ASP 6 HB3 -0.07 -0.03 0.03 -0.04 2.70 2.59 2tbdA8 PRO 7 HA 0.01 0.04 0.46 -0.51 4.44 4.44 2tbdA8 PRO 7 HB2 0.39 0.11 -0.01 -0.04 2.28 2.72 2tbdA8 PRO 7 HB3 0.14 -0.02 0.05 -0.04 2.02 2.15 2tbdA8 PRO 7 HG2 -0.22 0.00 0.03 -0.04 2.03 1.80 2tbdA8 PRO 7 HG3 0.02 -0.06 0.01 -0.04 2.03 1.95 2tbdA8 PRO 7 HD2 -0.25 0.05 0.19 -0.04 3.68 3.62 2tbdA8 PRO 7 HD3 -0.09 0.45 0.31 -0.04 3.65 4.28 2tbdA8 LYS 8 H 0.02 0.16 0.17 -0.55 8.42 8.22 2tbdA8 LYS 8 HA 0.01 0.16 0.63 -0.75 4.32 4.36 2tbdA8 LYS 8 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 2tbdA8 LYS 8 HB3 0.04 -0.01 0.02 -0.04 1.79 1.79 2tbdA8 LYS 8 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 2tbdA8 LYS 8 HG3 0.04 -0.00 0.13 -0.04 1.46 1.58 2tbdA8 LYS 8 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2tbdA8 LYS 8 HD3 -0.02 0.03 -0.18 -0.04 1.68 1.46 2tbdA8 LYS 8 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2tbdA8 LYS 8 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2tbdA8 ASP 9 H 0.17 0.10 -0.25 -0.55 8.40 7.88 2tbdA8 ASP 9 HA 0.30 0.09 0.32 -0.75 4.63 4.59 2tbdA8 ASP 9 HB2 0.10 -0.09 -0.36 -0.04 2.71 2.32 2tbdA8 ASP 9 HB3 0.18 -0.04 0.04 -0.04 2.70 2.84 2tbdA8 PHE 10 H 0.44 0.09 0.04 -0.55 8.34 8.37 2tbdA8 PHE 10 HA -0.64 0.04 0.32 -0.75 4.62 3.59 2tbdA8 PHE 10 HB2 0.02 -0.04 -0.01 -0.04 3.15 3.08 2tbdA8 PHE 10 HB3 -0.08 0.09 -0.09 -0.04 3.06 2.94 2tbdA8 PHE 10 HD2 0.05 -0.03 -0.04 -0.04 7.28 7.22 2tbdA8 PHE 10 HE2 0.15 0.02 -0.08 -0.04 7.38 7.42 2tbdA8 PHE 10 HZ 0.24 0.09 -0.50 -0.04 7.32 7.11 2tbdA8 PRO 11 HA -0.08 0.14 0.47 -0.51 4.44 4.46 2tbdA8 PRO 11 HB2 0.27 -0.07 -0.02 -0.04 2.28 2.42 2tbdA8 PRO 11 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2tbdA8 PRO 11 HG2 0.33 0.05 -0.05 -0.04 2.03 2.32 2tbdA8 PRO 11 HG3 0.32 0.03 -0.00 -0.04 2.03 2.33 2tbdA8 PRO 11 HD2 0.30 0.11 0.09 -0.04 3.68 4.14 2tbdA8 PRO 11 HD3 -0.59 0.15 0.12 -0.04 3.65 3.29 2tbdA8 SER 12 H -0.07 0.22 0.14 -0.55 8.46 8.20 2tbdA8 SER 12 HA -0.04 0.10 0.39 -0.75 4.49 4.19 2tbdA8 SER 12 HB2 -0.05 0.05 0.05 -0.04 3.95 3.96 2tbdA8 SER 12 HB3 -0.06 0.06 0.10 -0.04 3.93 3.99 2tbdA8 GLU 13 H 0.08 0.05 -0.39 -0.55 8.60 7.80 2tbdA8 GLU 13 HA 0.01 0.11 0.40 -0.75 4.29 4.05 2tbdA8 GLU 13 HB2 0.40 0.06 -0.07 -0.04 2.09 2.44 2tbdA8 GLU 13 HB3 0.27 0.12 0.13 -0.04 1.99 2.46 2tbdA8 GLU 13 HG2 0.10 -0.15 0.00 -0.04 2.34 2.25 2tbdA8 GLU 13 HG3 0.42 -0.02 -0.01 -0.04 2.34 2.69 2tbdA8 LEU 14 H -0.04 0.30 -0.79 -0.55 8.37 7.30 2tbdA8 LEU 14 HA -0.30 0.20 0.78 -0.75 4.35 4.27 2tbdA8 LEU 14 HB2 0.04 0.04 -0.09 -0.04 1.64 1.59 2tbdA8 LEU 14 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 2tbdA8 LEU 14 HG -0.34 0.26 -0.41 -0.04 1.64 1.11 2tbdA8 LEU 14 HD13 -0.43 -0.01 -0.22 -0.04 0.93 0.23 2tbdA8 LEU 14 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 2tbdA8 LEU 15 H -0.16 0.31 -0.15 -0.55 8.37 7.83 2tbdA8 LEU 15 HA -0.08 0.08 0.45 -0.75 4.35 4.05 2tbdA8 LEU 15 HB2 -0.08 0.09 0.08 -0.04 1.64 1.70 2tbdA8 LEU 15 HB3 0.00 -0.00 0.11 -0.04 1.64 1.71 2tbdA8 LEU 15 HG -0.00 0.23 -0.22 -0.04 1.64 1.61 2tbdA8 LEU 15 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.72 2tbdA8 LEU 15 HD23 0.13 -0.01 -0.19 -0.04 0.89 0.77 2tbdA8 SER 16 H -0.67 0.07 -0.78 -0.55 8.46 6.53 2tbdA8 SER 16 HA -0.24 0.14 0.53 -0.75 4.49 4.16 2tbdA8 SER 16 HB2 -0.29 0.00 0.01 -0.04 3.95 3.63 2tbdA8 SER 16 HB3 -0.37 0.04 -0.02 -0.04 3.93 3.54 2tbdA8 PHE 17 H -0.96 0.25 -0.36 -0.55 8.34 6.71 2tbdA8 PHE 17 HA -0.10 0.22 0.77 -0.75 4.62 4.75 2tbdA8 PHE 17 HB2 -0.11 -0.12 0.28 -0.04 3.15 3.16 2tbdA8 PHE 17 HB3 -0.08 0.04 0.04 -0.04 3.06 3.02 2tbdA8 PHE 17 HD2 -0.10 0.05 -0.10 -0.04 7.28 7.09 2tbdA8 PHE 17 HE2 -0.14 0.05 -0.02 -0.04 7.38 7.22 2tbdA8 PHE 17 HZ -0.16 0.14 0.00 -0.04 7.32 7.27 2tbdA8 LEU 18 H -0.17 0.34 -0.23 -0.55 8.37 7.76 2tbdA8 LEU 18 HA -0.17 0.09 0.98 -0.75 4.35 4.49 2tbdA8 LEU 18 HB2 -0.18 0.06 -0.04 -0.04 1.64 1.43 2tbdA8 LEU 18 HB3 -0.28 -0.01 -0.14 -0.04 1.64 1.18 2tbdA8 LEU 18 HG -0.34 0.14 0.11 -0.04 1.64 1.51 2tbdA8 LEU 18 HD13 -0.25 0.03 -0.09 -0.04 0.93 0.58 2tbdA8 LEU 18 HD23 -0.72 -0.01 -0.10 -0.04 0.89 0.01 2tbdA8 SER 19 H -0.24 0.33 0.06 -0.55 8.46 8.07 2tbdA8 SER 19 HA -0.31 0.15 0.71 -0.75 4.49 4.28 2tbdA8 SER 19 HB2 -0.14 0.03 -0.07 -0.04 3.95 3.72 2tbdA8 SER 19 HB3 -0.17 -0.03 -0.09 -0.04 3.93 3.60 2tbdA8 HIS 20 H -0.36 0.22 0.07 -0.55 8.41 7.81 2tbdA8 HIS 20 HA 0.02 0.13 0.69 -0.75 4.63 4.72 2tbdA8 HIS 20 HB2 0.01 -0.00 0.24 -0.04 3.26 3.46 2tbdA8 HIS 20 HB3 0.02 0.02 0.07 -0.04 3.20 3.27 2tbdA8 HIS 20 HD2 0.00 0.01 -0.17 -0.04 6.97 6.77 2tbdA8 HIS 20 HE1 -0.06 0.09 0.04 -0.04 7.75 7.78 2tbdA8 ALA 21 H 0.05 0.37 -0.03 -0.55 8.40 8.24 2tbdA8 ALA 21 HA 0.10 0.06 0.49 -0.75 4.34 4.24 2tbdA8 ALA 21 HB3 0.04 -0.02 -0.16 -0.04 1.41 1.23 2tbdA8 VAL 22 H 0.14 0.18 0.11 -0.55 8.24 8.12 2tbdA8 VAL 22 HA -0.07 0.20 0.77 -0.75 4.13 4.27 2tbdA8 VAL 22 HB 0.09 0.04 -0.00 -0.04 2.12 2.20 2tbdA8 VAL 22 HG13 -0.17 0.02 0.06 -0.04 0.97 0.84 2tbdA8 VAL 22 HG23 0.12 0.02 -0.06 -0.04 0.95 0.99 2tbdA8 PHE 23 H 0.20 0.00 -0.06 -0.55 8.34 7.93 2tbdA8 PHE 23 HA 0.04 0.22 0.85 -0.75 4.62 4.98 2tbdA8 PHE 23 HB2 0.03 -0.03 0.13 -0.04 3.15 3.24 2tbdA8 PHE 23 HB3 0.03 0.05 0.17 -0.04 3.06 3.27 2tbdA8 PHE 23 HD2 0.04 -0.06 -0.06 -0.04 7.28 7.16 2tbdA8 PHE 23 HE2 0.04 0.01 -0.03 -0.04 7.38 7.35 2tbdA8 PHE 23 HZ 0.04 0.03 -0.03 -0.04 7.32 7.32 2tbdA8 SER 24 H 0.04 0.09 -0.25 -0.55 8.46 7.79 2tbdA8 SER 24 HA 0.07 0.23 0.71 -0.75 4.49 4.75 2tbdA8 SER 24 HB2 0.02 -0.06 0.13 -0.04 3.95 4.01 2tbdA8 SER 24 HB3 0.04 0.03 -0.01 -0.04 3.93 3.95 2tbdA8 ASN 25 H 0.03 0.16 0.10 -0.55 8.53 8.27 2tbdA8 ASN 25 HA 0.04 0.23 0.78 -0.75 4.76 5.05 2tbdA8 ASN 25 HB2 0.02 0.00 0.08 -0.04 2.88 2.95 2tbdA8 ASN 25 HB3 0.03 0.04 0.14 -0.04 2.79 2.95 2tbdA8 ASN 25 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 2tbdA8 ASN 25 HD22 0.03 0.05 0.01 -0.04 7.74 7.79 2tbdA8 ARG 26 H 0.01 0.01 -0.29 -0.55 8.46 7.63 2tbdA8 ARG 26 HA -0.01 0.24 0.90 -0.75 4.34 4.71 2tbdA8 ARG 26 HB2 -0.02 -0.01 -0.04 -0.04 1.90 1.79 2tbdA8 ARG 26 HB3 -0.03 -0.06 -0.01 -0.04 1.80 1.66 2tbdA8 ARG 26 HG2 -0.06 0.05 -0.25 -0.04 1.67 1.36 2tbdA8 ARG 26 HG3 -0.04 0.05 0.05 -0.04 1.67 1.68 2tbdA8 ARG 26 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.11 2tbdA8 ARG 26 HD3 -0.06 -0.05 -0.08 -0.04 3.22 2.99 2tbdA8 THR 27 H -0.03 0.22 0.10 -0.55 8.28 8.02 2tbdA8 THR 27 HA 0.00 0.10 0.88 -0.75 4.39 4.61 2tbdA8 THR 27 HB -0.04 0.02 -0.25 -0.04 4.32 4.01 2tbdA8 THR 27 HG23 0.03 -0.01 -0.29 -0.04 1.22 0.91 2tbdA8 LEU 28 H -0.05 0.23 0.31 -0.55 8.37 8.31 2tbdA8 LEU 28 HA -0.23 0.21 0.93 -0.75 4.35 4.51 2tbdA8 LEU 28 HB2 -0.65 -0.01 0.10 -0.04 1.64 1.04 2tbdA8 LEU 28 HB3 -0.47 0.05 0.25 -0.04 1.64 1.42 2tbdA8 LEU 28 HG -0.14 -0.11 -0.26 -0.04 1.64 1.09 2tbdA8 LEU 28 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 2tbdA8 LEU 28 HD23 -0.17 0.03 -0.06 -0.04 0.89 0.64 2tbdA8 ALA 29 H -0.38 0.14 0.22 -0.55 8.40 7.84 2tbdA8 ALA 29 HA -0.33 0.20 0.86 -0.75 4.34 4.31 2tbdA8 ALA 29 HB3 -0.18 0.09 0.08 -0.04 1.41 1.36 2tbdA8 CYS 30 H -0.94 0.08 0.06 -0.55 8.50 7.15 2tbdA8 CYS 30 HA -0.38 0.22 0.97 -0.75 4.58 4.64 2tbdA8 CYS 30 HB2 -0.28 0.04 -0.04 -0.04 2.97 2.65 2tbdA8 CYS 30 HB3 -0.42 0.05 0.08 -0.04 2.97 2.63 2tbdA8 PHE 31 H -0.58 0.60 0.27 -0.55 8.34 8.08 2tbdA8 PHE 31 HA -0.18 -0.03 0.89 -0.75 4.62 4.54 2tbdA8 PHE 31 HB2 -0.63 0.05 -0.10 -0.04 3.15 2.42 2tbdA8 PHE 31 HB3 -0.05 0.14 0.01 -0.04 3.06 3.12 2tbdA8 PHE 31 HD2 -0.41 0.08 -0.21 -0.04 7.28 6.70 2tbdA8 PHE 31 HE2 -0.08 0.01 -0.38 -0.04 7.38 6.88 2tbdA8 PHE 31 HZ -0.14 0.36 -0.18 -0.04 7.32 7.32 2tbdA8 ALA 32 H 0.23 0.58 0.19 -0.55 8.40 8.86 2tbdA8 ALA 32 HA 0.67 0.17 0.91 -0.75 4.34 5.33 2tbdA8 ALA 32 HB3 0.40 -0.02 -0.12 -0.04 1.41 1.64 2tbdA8 ILE 33 H 0.51 0.53 0.01 -0.55 8.25 8.74 2tbdA8 ILE 33 HA 0.38 0.04 0.82 -0.75 4.18 4.67 2tbdA8 ILE 33 HB 0.19 0.07 0.22 -0.04 1.89 2.33 2tbdA8 ILE 33 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.48 2tbdA8 ILE 33 HG13 0.36 -0.03 -0.21 -0.04 1.21 1.29 2tbdA8 ILE 33 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.74 2tbdA8 ILE 33 HD13 -0.33 0.07 -0.04 -0.04 0.88 0.54 2tbdA8 TYR 34 H 0.28 0.46 0.07 -0.55 8.29 8.54 2tbdA8 TYR 34 HA -0.14 0.23 0.97 -0.75 4.56 4.88 2tbdA8 TYR 34 HB2 -2.36 -0.06 -0.06 -0.04 3.06 0.54 2tbdA8 TYR 34 HB3 -0.61 0.28 0.22 -0.04 2.98 2.83 2tbdA8 TYR 34 HD2 -0.12 0.06 -0.24 -0.04 7.15 6.81 2tbdA8 TYR 34 HE2 0.09 -0.07 -0.19 -0.04 6.85 6.64 2tbdA8 THR 35 H -0.01 0.57 0.23 -0.55 8.28 8.52 2tbdA8 THR 35 HA -0.82 0.12 0.53 -0.75 4.39 3.47 2tbdA8 THR 35 HB -0.78 0.14 0.14 -0.04 4.32 3.78 2tbdA8 THR 35 HG23 -0.10 -0.01 -0.48 -0.04 1.22 0.59 2tbdA8 THR 36 H -1.14 0.21 0.12 -0.55 8.28 6.92 2tbdA8 THR 36 HA 0.07 0.09 0.44 -0.75 4.39 4.25 2tbdA8 THR 36 HB 0.02 -0.04 0.13 -0.04 4.32 4.40 2tbdA8 THR 36 HG23 -0.10 0.06 0.12 -0.04 1.22 1.25 2tbdA8 LYS 37 H 0.13 0.22 0.22 -0.55 8.42 8.44 2tbdA8 LYS 37 HA 0.08 0.10 0.41 -0.75 4.32 4.16 2tbdA8 LYS 37 HB2 0.06 0.08 -0.01 -0.04 1.87 1.96 2tbdA8 LYS 37 HB3 0.09 0.06 0.09 -0.04 1.79 1.99 2tbdA8 LYS 37 HG2 0.07 -0.16 0.15 -0.04 1.46 1.47 2tbdA8 LYS 37 HG3 0.04 0.08 -0.17 -0.04 1.46 1.36 2tbdA8 LYS 37 HD2 0.06 0.05 -0.01 -0.04 1.69 1.74 2tbdA8 LYS 37 HD3 0.04 0.02 0.00 -0.04 1.68 1.71 2tbdA8 LYS 37 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.86 2tbdA8 LYS 37 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 2tbdA8 GLU 38 H 0.03 0.10 -0.11 -0.55 8.60 8.06 2tbdA8 GLU 38 HA -0.01 0.09 0.29 -0.75 4.29 3.90 2tbdA8 GLU 38 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 2tbdA8 GLU 38 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 2tbdA8 GLU 38 HG2 -0.11 0.02 -0.21 -0.04 2.34 2.00 2tbdA8 GLU 38 HG3 -0.06 0.01 0.05 -0.04 2.34 2.30 2tbdA8 LYS 39 H -0.04 0.11 -0.72 -0.55 8.42 7.21 2tbdA8 LYS 39 HA -0.03 0.09 0.51 -0.75 4.32 4.13 2tbdA8 LYS 39 HB2 -0.12 -0.02 0.03 -0.04 1.87 1.72 2tbdA8 LYS 39 HB3 -0.05 -0.00 -0.06 -0.04 1.79 1.64 2tbdA8 LYS 39 HG2 0.19 0.05 0.06 -0.04 1.46 1.71 2tbdA8 LYS 39 HG3 0.21 -0.06 -0.01 -0.04 1.46 1.56 2tbdA8 LYS 39 HD2 -0.30 -0.13 0.08 -0.04 1.69 1.29 2tbdA8 LYS 39 HD3 -0.05 0.21 0.09 -0.04 1.68 1.89 2tbdA8 LYS 39 HE2 -0.29 0.18 -0.03 -0.04 2.99 2.81 2tbdA8 LYS 39 HE3 0.21 -0.09 -0.01 -0.04 2.99 3.06 2tbdA8 ALA 40 H 0.00 0.44 -0.02 -0.55 8.40 8.27 2tbdA8 ALA 40 HA 0.06 -0.04 0.28 -0.75 4.34 3.89 2tbdA8 ALA 40 HB3 0.11 0.01 -0.01 -0.04 1.41 1.48 2tbdA8 ALA 41 H 0.04 0.42 -0.74 -0.55 8.40 7.57 2tbdA8 ALA 41 HA 0.08 0.01 0.34 -0.75 4.34 4.02 2tbdA8 ALA 41 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 2tbdA8 LEU 42 H -0.00 0.39 -0.03 -0.55 8.37 8.18 2tbdA8 LEU 42 HA -0.00 0.04 0.46 -0.75 4.35 4.10 2tbdA8 LEU 42 HB2 -0.04 0.05 0.26 -0.04 1.64 1.87 2tbdA8 LEU 42 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 2tbdA8 LEU 42 HG -0.08 -0.01 0.05 -0.04 1.64 1.56 2tbdA8 LEU 42 HD13 -0.26 -0.00 0.03 -0.04 0.93 0.65 2tbdA8 LEU 42 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 2tbdA8 LEU 43 H 0.04 0.44 0.01 -0.55 8.37 8.31 2tbdA8 LEU 43 HA 0.11 -0.04 0.30 -0.75 4.35 3.97 2tbdA8 LEU 43 HB2 -0.01 0.07 -0.06 -0.04 1.64 1.60 2tbdA8 LEU 43 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.53 2tbdA8 LEU 43 HG 0.05 0.15 -0.15 -0.04 1.64 1.65 2tbdA8 LEU 43 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 2tbdA8 LEU 43 HD23 0.13 0.00 0.01 -0.04 0.89 0.99 2tbdA8 TYR 44 H 0.14 0.33 -1.01 -0.55 8.29 7.20 2tbdA8 TYR 44 HA -0.04 -0.02 0.38 -0.75 4.56 4.13 2tbdA8 TYR 44 HB2 0.01 0.29 0.14 -0.04 3.06 3.46 2tbdA8 TYR 44 HB3 -0.00 0.09 0.17 -0.04 2.98 3.20 2tbdA8 TYR 44 HD2 0.02 -0.04 -0.23 -0.04 7.15 6.85 2tbdA8 TYR 44 HE2 0.02 0.03 -0.02 -0.04 6.85 6.83 2tbdA8 LYS 45 H 0.14 0.47 0.10 -0.55 8.42 8.57 2tbdA8 LYS 45 HA 0.12 0.03 0.46 -0.75 4.32 4.17 2tbdA8 LYS 45 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 2tbdA8 LYS 45 HB3 0.02 -0.00 0.01 -0.04 1.79 1.78 2tbdA8 LYS 45 HG2 0.01 -0.02 0.06 -0.04 1.46 1.46 2tbdA8 LYS 45 HG3 0.02 -0.01 0.11 -0.04 1.46 1.55 2tbdA8 LYS 45 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2tbdA8 LYS 45 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 2tbdA8 LYS 45 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 2tbdA8 LYS 45 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 2tbdA8 LYS 46 H 0.09 0.34 -0.71 -0.55 8.42 7.59 2tbdA8 LYS 46 HA 0.09 0.13 0.61 -0.75 4.32 4.40 2tbdA8 LYS 46 HB2 0.22 -0.06 0.10 -0.04 1.87 2.09 2tbdA8 LYS 46 HB3 0.20 -0.02 -0.05 -0.04 1.79 1.88 2tbdA8 LYS 46 HG2 0.06 0.19 -0.24 -0.04 1.46 1.43 2tbdA8 LYS 46 HG3 0.07 -0.10 -0.35 -0.04 1.46 1.04 2tbdA8 LYS 46 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 2tbdA8 LYS 46 HD3 0.00 -0.01 -0.12 -0.04 1.68 1.51 2tbdA8 LYS 46 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2tbdA8 LYS 46 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.82 2tbdA8 ILE 47 H 0.02 0.56 0.13 -0.55 8.25 8.41 2tbdA8 ILE 47 HA 0.08 -0.01 0.44 -0.75 4.18 3.94 2tbdA8 ILE 47 HB -0.46 0.23 0.12 -0.04 1.89 1.74 2tbdA8 ILE 47 HG12 -1.35 -0.03 -0.02 -0.04 1.49 0.04 2tbdA8 ILE 47 HG13 -1.16 0.02 0.03 -0.04 1.21 0.06 2tbdA8 ILE 47 HG23 -0.21 -0.02 -0.15 -0.04 0.93 0.51 2tbdA8 ILE 47 HD13 -1.66 -0.00 -0.07 -0.04 0.88 -0.89 2tbdA8 MET 48 H 0.05 0.40 -0.44 -0.55 8.47 7.93 2tbdA8 MET 48 HA 0.07 -0.04 0.33 -0.75 4.52 4.13 2tbdA8 MET 48 HB2 0.20 0.35 0.18 -0.04 2.15 2.84 2tbdA8 MET 48 HB3 0.10 0.06 -0.06 -0.04 2.03 2.09 2tbdA8 MET 48 HG2 0.09 -0.01 -0.07 -0.04 2.63 2.60 2tbdA8 MET 48 HG3 0.10 -0.04 0.10 -0.04 2.56 2.68 2tbdA8 MET 48 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.07 2tbdA8 GLU 49 H 0.07 0.29 -0.68 -0.55 8.60 7.73 2tbdA8 GLU 49 HA 0.04 0.17 0.96 -0.75 4.29 4.71 2tbdA8 GLU 49 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 2tbdA8 GLU 49 HB3 0.04 0.01 -0.08 -0.04 1.99 1.91 2tbdA8 GLU 49 HG2 0.05 0.20 0.03 -0.04 2.34 2.58 2tbdA8 GLU 49 HG3 0.02 -0.04 -0.26 -0.04 2.34 2.01 2tbdA8 LYS 50 H 0.08 0.16 0.04 -0.55 8.42 8.14 2tbdA8 LYS 50 HA -0.09 0.12 0.59 -0.75 4.32 4.19 2tbdA8 LYS 50 HB2 0.17 0.07 0.05 -0.04 1.87 2.12 2tbdA8 LYS 50 HB3 0.24 -0.07 0.08 -0.04 1.79 2.01 2tbdA8 LYS 50 HG2 0.31 -0.05 -0.06 -0.04 1.46 1.62 2tbdA8 LYS 50 HG3 -0.49 0.02 0.11 -0.04 1.46 1.06 2tbdA8 LYS 50 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 2tbdA8 LYS 50 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 2tbdA8 LYS 50 HE2 0.27 0.00 -0.08 -0.04 2.99 3.15 2tbdA8 LYS 50 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 2tbdA8 TYR 51 H 0.12 0.36 -0.10 -0.55 8.29 8.13 2tbdA8 TYR 51 HA 0.03 0.19 0.74 -0.75 4.56 4.76 2tbdA8 TYR 51 HB2 0.03 0.00 -0.05 -0.04 3.06 3.01 2tbdA8 TYR 51 HB3 0.10 0.00 0.08 -0.04 2.98 3.12 2tbdA8 TYR 51 HD2 -0.28 -0.04 -0.13 -0.04 7.15 6.66 2tbdA8 TYR 51 HE2 -0.30 -0.04 -0.11 -0.04 6.85 6.36 2tbdA8 SER 52 H 0.08 0.05 -0.28 -0.55 8.46 7.76 2tbdA8 SER 52 HA 0.08 0.17 0.34 -0.75 4.49 4.32 2tbdA8 SER 52 HB2 0.09 0.00 0.17 -0.04 3.95 4.18 2tbdA8 SER 52 HB3 0.06 -0.01 0.08 -0.04 3.93 4.02 2tbdA8 VAL 53 H 0.14 0.02 -0.38 -0.55 8.24 7.48 2tbdA8 VAL 53 HA 0.17 0.36 0.14 -0.75 4.13 4.04 2tbdA8 VAL 53 HB 0.08 -0.31 -0.20 -0.04 2.12 1.65 2tbdA8 VAL 53 HG13 0.23 0.07 -0.12 -0.04 0.97 1.10 2tbdA8 VAL 53 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 2tbdA8 THR 54 H 0.09 0.07 -0.17 -0.55 8.28 7.72 2tbdA8 THR 54 HA 0.07 0.21 0.52 -0.75 4.39 4.43 2tbdA8 THR 54 HB 0.03 -0.12 0.02 -0.04 4.32 4.21 2tbdA8 THR 54 HG23 -0.04 -0.00 0.10 -0.04 1.22 1.24 2tbdA8 PHE 55 H 0.09 -0.05 -0.62 -0.55 8.34 7.21 2tbdA8 PHE 55 HA 0.01 0.07 0.25 -0.75 4.62 4.21 2tbdA8 PHE 55 HB2 -0.11 0.30 0.09 -0.04 3.15 3.39 2tbdA8 PHE 55 HB3 -0.10 -0.13 -0.20 -0.04 3.06 2.59 2tbdA8 PHE 55 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 2tbdA8 PHE 55 HE2 0.20 -0.01 -0.10 -0.04 7.38 7.43 2tbdA8 PHE 55 HZ 0.31 0.07 -0.08 -0.04 7.32 7.57 2tbdA8 ILE 56 H -0.19 0.21 0.03 -0.55 8.25 7.76 2tbdA8 ILE 56 HA -0.34 0.38 1.20 -0.75 4.18 4.66 2tbdA8 ILE 56 HB -0.15 -0.06 0.06 -0.04 1.89 1.70 2tbdA8 ILE 56 HG12 -2.36 -0.07 -0.04 -0.04 1.49 -1.02 2tbdA8 ILE 56 HG13 -0.67 0.28 -0.07 -0.04 1.21 0.71 2tbdA8 ILE 56 HG23 -0.03 -0.00 0.15 -0.04 0.93 1.01 2tbdA8 ILE 56 HD13 -0.28 0.03 0.03 -0.04 0.88 0.63 2tbdA8 SER 57 H -0.47 0.29 0.14 -0.55 8.46 7.87 2tbdA8 SER 57 HA 0.03 0.20 1.13 -0.75 4.49 5.09 2tbdA8 SER 57 HB2 0.75 0.02 -0.02 -0.04 3.95 4.66 2tbdA8 SER 57 HB3 0.31 -0.07 0.02 -0.04 3.93 4.15 2tbdA8 ARG 58 H 0.23 0.39 0.24 -0.55 8.46 8.77 2tbdA8 ARG 58 HA 0.27 0.21 0.91 -0.75 4.34 4.98 2tbdA8 ARG 58 HB2 0.35 0.09 -0.12 -0.04 1.90 2.18 2tbdA8 ARG 58 HB3 0.25 -0.03 0.20 -0.04 1.80 2.17 2tbdA8 ARG 58 HG2 0.16 0.04 -0.35 -0.04 1.67 1.48 2tbdA8 ARG 58 HG3 0.18 -0.05 -0.14 -0.04 1.67 1.62 2tbdA8 ARG 58 HD2 0.10 -0.03 -0.11 -0.04 3.22 3.14 2tbdA8 ARG 58 HD3 0.11 -0.03 -0.15 -0.04 3.22 3.10 2tbdA8 HIS 59 H 0.39 0.37 0.18 -0.55 8.41 8.80 2tbdA8 HIS 59 HA 0.11 0.04 0.93 -0.75 4.63 4.94 2tbdA8 HIS 59 HB2 0.10 -0.09 0.01 -0.04 3.26 3.24 2tbdA8 HIS 59 HB3 0.09 0.59 0.21 -0.04 3.20 4.04 2tbdA8 HIS 59 HD2 0.19 -0.11 -0.40 -0.04 6.97 6.60 2tbdA8 HIS 59 HE1 -0.15 0.06 -0.10 -0.04 7.75 7.52 2tbdA8 ASN 60 H 0.18 0.62 -0.06 -0.55 8.53 8.73 2tbdA8 ASN 60 HA 0.14 0.08 0.98 -0.75 4.76 5.21 2tbdA8 ASN 60 HB2 0.00 0.02 0.06 -0.04 2.88 2.92 2tbdA8 ASN 60 HB3 0.03 0.03 -0.10 -0.04 2.79 2.71 2tbdA8 ASN 60 HD21 0.04 -0.00 -0.16 -0.04 7.03 6.86 2tbdA8 ASN 60 HD22 0.03 0.02 -0.21 -0.04 7.74 7.55 2tbdA8 SER 61 H 0.15 0.34 0.15 -0.55 8.46 8.56 2tbdA8 SER 61 HA -0.26 0.22 0.65 -0.75 4.49 4.35 2tbdA8 SER 61 HB2 0.48 0.05 -0.03 -0.04 3.95 4.41 2tbdA8 SER 61 HB3 0.20 -0.03 0.05 -0.04 3.93 4.10 2tbdA8 TYR 62 H 0.12 -0.10 0.10 -0.55 8.29 7.86 2tbdA8 TYR 62 HA -0.19 0.33 0.92 -0.75 4.56 4.87 2tbdA8 TYR 62 HB2 -0.11 -0.13 0.11 -0.04 3.06 2.89 2tbdA8 TYR 62 HB3 -0.11 0.05 -0.01 -0.04 2.98 2.87 2tbdA8 TYR 62 HD2 -0.28 -0.08 -0.17 -0.04 7.15 6.58 2tbdA8 TYR 62 HE2 -0.26 0.01 -0.03 -0.04 6.85 6.53 2tbdA8 ASN 63 H 0.09 0.00 0.17 -0.55 8.53 8.25 2tbdA8 ASN 63 HA -0.13 0.23 0.83 -0.75 4.76 4.94 2tbdA8 ASN 63 HB2 -0.40 -0.04 0.05 -0.04 2.88 2.45 2tbdA8 ASN 63 HB3 -0.43 0.06 0.10 -0.04 2.79 2.48 2tbdA8 ASN 63 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.86 2tbdA8 ASN 63 HD22 -0.06 0.04 -0.03 -0.04 7.74 7.65 2tbdA8 HIS 64 H 0.16 -0.13 0.02 -0.55 8.41 7.91 2tbdA8 HIS 64 HA 0.13 0.15 0.72 -0.75 4.63 4.87 2tbdA8 HIS 64 HB2 0.25 0.02 -0.17 -0.04 3.26 3.32 2tbdA8 HIS 64 HB3 0.12 0.14 -0.36 -0.04 3.20 3.06 2tbdA8 HIS 64 HD2 -0.19 0.04 -0.18 -0.04 6.97 6.59 2tbdA8 HIS 64 HE1 0.12 0.03 -0.00 -0.04 7.75 7.85 2tbdA8 ASN 65 H 0.27 0.47 0.15 -0.55 8.53 8.87 2tbdA8 ASN 65 HA 0.22 0.03 1.08 -0.75 4.76 5.34 2tbdA8 ASN 65 HB2 0.14 -0.10 0.02 -0.04 2.88 2.89 2tbdA8 ASN 65 HB3 0.17 0.10 0.09 -0.04 2.79 3.11 2tbdA8 ASN 65 HD21 0.14 -0.23 -0.21 -0.04 7.03 6.69 2tbdA8 ASN 65 HD22 0.09 0.08 -0.20 -0.04 7.74 7.66 2tbdA8 ILE 66 H 0.24 0.42 0.12 -0.55 8.25 8.47 2tbdA8 ILE 66 HA 0.25 0.46 1.12 -0.75 4.18 5.25 2tbdA8 ILE 66 HB 0.17 -0.03 0.04 -0.04 1.89 2.02 2tbdA8 ILE 66 HG12 0.32 -0.00 -0.18 -0.04 1.49 1.59 2tbdA8 ILE 66 HG13 0.15 0.10 -0.16 -0.04 1.21 1.25 2tbdA8 ILE 66 HG23 0.17 -0.00 -0.28 -0.04 0.93 0.77 2tbdA8 ILE 66 HD13 0.22 -0.01 -0.25 -0.04 0.88 0.80 2tbdA8 LEU 67 H 0.21 0.43 0.20 -0.55 8.37 8.67 2tbdA8 LEU 67 HA 0.17 0.24 0.85 -0.75 4.35 4.85 2tbdA8 LEU 67 HB2 0.10 -0.09 0.15 -0.04 1.64 1.76 2tbdA8 LEU 67 HB3 0.10 -0.11 0.23 -0.04 1.64 1.82 2tbdA8 LEU 67 HG -0.05 0.18 -0.28 -0.04 1.64 1.44 2tbdA8 LEU 67 HD13 -0.11 0.02 -0.06 -0.04 0.93 0.74 2tbdA8 LEU 67 HD23 -0.21 -0.03 -0.36 -0.04 0.89 0.25 2tbdA8 PHE 68 H 0.32 0.43 0.36 -0.55 8.34 8.90 2tbdA8 PHE 68 HA 0.20 0.03 0.67 -0.75 4.62 4.77 2tbdA8 PHE 68 HB2 0.13 0.06 0.11 -0.04 3.15 3.41 2tbdA8 PHE 68 HB3 0.05 -0.11 0.05 -0.04 3.06 3.00 2tbdA8 PHE 68 HD2 0.28 -0.00 0.02 -0.04 7.28 7.54 2tbdA8 PHE 68 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.20 2tbdA8 PHE 68 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.13 2tbdA8 PHE 69 H -0.28 0.43 0.34 -0.55 8.34 8.28 2tbdA8 PHE 69 HA -0.25 0.26 0.77 -0.75 4.62 4.65 2tbdA8 PHE 69 HB2 -0.16 -0.02 0.01 -0.04 3.15 2.94 2tbdA8 PHE 69 HB3 -0.20 0.12 -0.27 -0.04 3.06 2.67 2tbdA8 PHE 69 HD2 -0.08 0.14 -0.13 -0.04 7.28 7.17 2tbdA8 PHE 69 HE2 -0.38 -0.05 -0.23 -0.04 7.38 6.68 2tbdA8 PHE 69 HZ -0.45 -0.05 -0.17 -0.04 7.32 6.61 2tbdA8 LEU 70 H -0.03 0.13 0.10 -0.55 8.37 8.03 2tbdA8 LEU 70 HA -0.21 0.10 0.88 -0.75 4.35 4.36 2tbdA8 LEU 70 HB2 0.05 -0.20 0.09 -0.04 1.64 1.55 2tbdA8 LEU 70 HB3 0.02 0.12 0.23 -0.04 1.64 1.97 2tbdA8 LEU 70 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 2tbdA8 LEU 70 HD13 0.17 0.00 -0.10 -0.04 0.93 0.96 2tbdA8 LEU 70 HD23 -0.11 -0.01 0.05 -0.04 0.89 0.77 2tbdA8 THR 71 H 0.04 0.36 0.37 -0.55 8.28 8.51 2tbdA8 THR 71 HA 0.24 0.20 0.56 -0.75 4.39 4.63 2tbdA8 THR 71 HB 0.68 0.03 -0.04 -0.04 4.32 4.94 2tbdA8 THR 71 HG23 0.13 -0.01 -0.21 -0.04 1.22 1.08 2tbdA8 PRO 72 HA 0.11 0.06 0.52 -0.51 4.44 4.62 2tbdA8 PRO 72 HB2 0.16 -0.06 0.14 -0.04 2.28 2.49 2tbdA8 PRO 72 HB3 0.12 0.05 0.11 -0.04 2.02 2.25 2tbdA8 PRO 72 HG2 0.29 -0.13 0.11 -0.04 2.03 2.25 2tbdA8 PRO 72 HG3 0.15 0.10 0.03 -0.04 2.03 2.27 2tbdA8 PRO 72 HD2 0.42 0.02 0.19 -0.04 3.68 4.27 2tbdA8 PRO 72 HD3 0.22 0.36 0.12 -0.04 3.65 4.31 2tbdA8 HIS 73 H 0.43 0.07 0.09 -0.55 8.41 8.45 2tbdA8 HIS 73 HA 0.09 0.03 0.34 -0.75 4.63 4.33 2tbdA8 HIS 73 HB2 0.12 -0.04 0.16 -0.04 3.26 3.45 2tbdA8 HIS 73 HB3 0.12 -0.01 0.13 -0.04 3.20 3.39 2tbdA8 HIS 73 HD2 0.20 0.00 0.02 -0.04 6.97 7.14 2tbdA8 HIS 73 HE1 -0.23 0.00 -0.10 -0.04 7.75 7.37 2tbdA8 ARG 74 H 0.07 0.05 0.13 -0.55 8.46 8.16 2tbdA8 ARG 74 HA -0.54 0.24 0.67 -0.75 4.34 3.95 2tbdA8 ARG 74 HB2 -0.03 -0.06 0.03 -0.04 1.90 1.79 2tbdA8 ARG 74 HB3 -0.13 0.01 -0.12 -0.04 1.80 1.51 2tbdA8 ARG 74 HG2 -0.06 -0.01 -0.17 -0.04 1.67 1.39 2tbdA8 ARG 74 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.53 2tbdA8 ARG 74 HD2 -0.11 0.02 -0.04 -0.04 3.22 3.06 2tbdA8 ARG 74 HD3 -0.21 0.01 -0.23 -0.04 3.22 2.75 2tbdA8 HIS 75 H -0.49 0.60 0.13 -0.55 8.41 8.11 2tbdA8 HIS 75 HA 0.03 0.13 0.75 -0.75 4.63 4.79 2tbdA8 HIS 75 HB2 0.02 -0.07 -0.15 -0.04 3.26 3.01 2tbdA8 HIS 75 HB3 0.11 0.01 0.02 -0.04 3.20 3.30 2tbdA8 HIS 75 HD2 -0.40 -0.10 -0.18 -0.04 6.97 6.25 2tbdA8 HIS 75 HE1 -0.37 0.03 -0.42 -0.04 7.75 6.95 2tbdA8 ARG 76 H 0.15 0.16 0.17 -0.55 8.46 8.39 2tbdA8 ARG 76 HA 0.08 0.23 0.79 -0.75 4.34 4.68 2tbdA8 ARG 76 HB2 0.07 0.08 0.14 -0.04 1.90 2.15 2tbdA8 ARG 76 HB3 0.05 -0.22 0.12 -0.04 1.80 1.71 2tbdA8 ARG 76 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 2tbdA8 ARG 76 HG3 0.04 0.19 -0.06 -0.04 1.67 1.80 2tbdA8 ARG 76 HD2 0.05 -0.04 0.00 -0.04 3.22 3.20 2tbdA8 ARG 76 HD3 0.05 0.19 -0.00 -0.04 3.22 3.42 2tbdA8 VAL 77 H 0.09 0.31 0.25 -0.55 8.24 8.34 2tbdA8 VAL 77 HA 0.32 0.05 0.30 -0.75 4.13 4.04 2tbdA8 VAL 77 HB 0.04 0.02 0.16 -0.04 2.12 2.30 2tbdA8 VAL 77 HG13 0.07 -0.02 0.09 -0.04 0.97 1.07 2tbdA8 VAL 77 HG23 0.10 -0.00 0.11 -0.04 0.95 1.12 2tbdA8 SER 78 H -0.01 -0.05 -0.66 -0.55 8.46 7.20 2tbdA8 SER 78 HA -0.21 0.16 0.56 -0.75 4.49 4.23 2tbdA8 SER 78 HB2 -0.27 0.01 0.07 -0.04 3.95 3.73 2tbdA8 SER 78 HB3 -0.32 0.24 0.22 -0.04 3.93 4.03 2tbdA8 ALA 79 H 0.03 0.15 -0.07 -0.55 8.40 7.96 2tbdA8 ALA 79 HA 0.04 0.11 0.45 -0.75 4.34 4.19 2tbdA8 ALA 79 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 2tbdA8 ILE 80 H -0.01 0.35 -0.06 -0.55 8.25 7.98 2tbdA8 ILE 80 HA -0.11 0.05 0.27 -0.75 4.18 3.64 2tbdA8 ILE 80 HB -0.42 -0.01 -0.09 -0.04 1.89 1.33 2tbdA8 ILE 80 HG12 -0.22 -0.08 -0.07 -0.04 1.49 1.08 2tbdA8 ILE 80 HG13 -1.30 0.04 -0.21 -0.04 1.21 -0.30 2tbdA8 ILE 80 HG23 -0.61 0.00 -0.18 -0.04 0.93 0.10 2tbdA8 ILE 80 HD13 -1.17 0.02 -0.13 -0.04 0.88 -0.44 2tbdA8 ASN 81 H -0.00 0.27 -0.72 -0.55 8.53 7.53 2tbdA8 ASN 81 HA 0.07 -0.06 0.28 -0.75 4.76 4.30 2tbdA8 ASN 81 HB2 0.03 0.03 0.16 -0.04 2.88 3.06 2tbdA8 ASN 81 HB3 -0.04 0.09 0.25 -0.04 2.79 3.05 2tbdA8 ASN 81 HD21 -0.02 0.09 -0.17 -0.04 7.03 6.89 2tbdA8 ASN 81 HD22 0.03 -0.04 -0.10 -0.04 7.74 7.59 2tbdA8 ASN 82 H 0.02 0.49 -0.24 -0.55 8.53 8.26 2tbdA8 ASN 82 HA 0.03 -0.01 0.39 -0.75 4.76 4.42 2tbdA8 ASN 82 HB2 0.02 0.04 0.16 -0.04 2.88 3.07 2tbdA8 ASN 82 HB3 0.05 0.10 0.14 -0.04 2.79 3.04 2tbdA8 ASN 82 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 2tbdA8 ASN 82 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.67 2tbdA8 TYR 83 H 0.14 0.41 -0.40 -0.55 8.29 7.89 2tbdA8 TYR 83 HA 0.01 0.02 0.33 -0.75 4.56 4.17 2tbdA8 TYR 83 HB2 0.04 -0.03 0.07 -0.04 3.06 3.10 2tbdA8 TYR 83 HB3 -0.07 0.18 0.20 -0.04 2.98 3.25 2tbdA8 TYR 83 HD2 0.10 0.03 -0.38 -0.04 7.15 6.86 2tbdA8 TYR 83 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 2tbdA8 ALA 84 H 0.23 0.44 -0.05 -0.55 8.40 8.46 2tbdA8 ALA 84 HA 0.21 0.01 0.36 -0.75 4.34 4.16 2tbdA8 ALA 84 HB3 0.10 -0.00 0.01 -0.04 1.41 1.47 2tbdA8 GLN 85 H 0.07 0.39 -0.63 -0.55 8.47 7.75 2tbdA8 GLN 85 HA -0.01 0.00 0.38 -0.75 4.36 3.98 2tbdA8 GLN 85 HB2 0.04 0.23 0.09 -0.04 2.15 2.46 2tbdA8 GLN 85 HB3 0.01 0.04 0.03 -0.04 2.02 2.07 2tbdA8 GLN 85 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 2tbdA8 GLN 85 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.37 2tbdA8 GLN 85 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 2tbdA8 GLN 85 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 2tbdA8 LYS 86 H -0.02 0.55 -0.33 -0.55 8.42 8.06 2tbdA8 LYS 86 HA -0.05 0.03 0.51 -0.75 4.32 4.05 2tbdA8 LYS 86 HB2 -0.14 0.25 0.19 -0.04 1.87 2.13 2tbdA8 LYS 86 HB3 -0.09 -0.10 0.04 -0.04 1.79 1.60 2tbdA8 LYS 86 HG2 -0.05 -0.07 0.05 -0.04 1.46 1.35 2tbdA8 LYS 86 HG3 -0.04 0.07 0.00 -0.04 1.46 1.45 2tbdA8 LYS 86 HD2 -0.07 -0.00 -0.10 -0.04 1.69 1.48 2tbdA8 LYS 86 HD3 -0.13 -0.03 -0.01 -0.04 1.68 1.47 2tbdA8 LYS 86 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2tbdA8 LYS 86 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.84 2tbdA8 LEU 87 H -0.02 0.32 -0.60 -0.55 8.37 7.53 2tbdA8 LEU 87 HA 0.19 0.13 0.78 -0.75 4.35 4.69 2tbdA8 LEU 87 HB2 0.13 0.06 0.16 -0.04 1.64 1.94 2tbdA8 LEU 87 HB3 0.37 -0.08 0.14 -0.04 1.64 2.02 2tbdA8 LEU 87 HG -0.00 0.04 -0.28 -0.04 1.64 1.36 2tbdA8 LEU 87 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 2tbdA8 LEU 87 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2tbdA8 CYS 88 H -0.25 0.33 -0.55 -0.55 8.50 7.48 2tbdA8 CYS 88 HA -0.72 0.16 0.83 -0.75 4.58 4.10 2tbdA8 CYS 88 HB2 -0.17 0.03 -0.10 -0.04 2.97 2.68 2tbdA8 CYS 88 HB3 -0.19 0.09 0.06 -0.04 2.97 2.90 2tbdA8 THR 89 H -1.05 0.15 -0.19 -0.55 8.28 6.63 2tbdA8 THR 89 HA -0.24 0.20 0.70 -0.75 4.39 4.30 2tbdA8 THR 89 HB 0.01 -0.00 0.22 -0.04 4.32 4.51 2tbdA8 THR 89 HG23 -0.07 0.00 -0.01 -0.04 1.22 1.09 2tbdA8 PHE 90 H -0.86 0.14 -0.65 -0.55 8.34 6.41 2tbdA8 PHE 90 HA -0.02 0.14 0.60 -0.75 4.62 4.58 2tbdA8 PHE 90 HB2 -0.04 -0.04 -0.11 -0.04 3.15 2.92 2tbdA8 PHE 90 HB3 -0.03 0.07 -0.00 -0.04 3.06 3.06 2tbdA8 PHE 90 HD2 -0.06 0.10 -0.29 -0.04 7.28 6.99 2tbdA8 PHE 90 HE2 -0.07 0.05 -0.04 -0.04 7.38 7.28 2tbdA8 PHE 90 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.15 2tbdA8 SER 91 H -0.35 0.07 0.05 -0.55 8.46 7.68 2tbdA8 SER 91 HA 0.03 0.20 0.75 -0.75 4.49 4.71 2tbdA8 SER 91 HB2 0.14 -0.06 -0.10 -0.04 3.95 3.89 2tbdA8 SER 91 HB3 -0.13 0.03 0.15 -0.04 3.93 3.94 2tbdA8 PHE 92 H 0.11 0.03 0.17 -0.55 8.34 8.10 2tbdA8 PHE 92 HA -0.10 0.18 0.56 -0.75 4.62 4.50 2tbdA8 PHE 92 HB2 -0.08 0.07 0.14 -0.04 3.15 3.23 2tbdA8 PHE 92 HB3 -0.08 -0.01 0.14 -0.04 3.06 3.07 2tbdA8 PHE 92 HD2 -0.20 0.02 -0.05 -0.04 7.28 7.02 2tbdA8 PHE 92 HE2 -1.22 0.10 -0.06 -0.04 7.38 6.16 2tbdA8 PHE 92 HZ -1.15 -0.05 -0.22 -0.04 7.32 5.86 2tbdA8 LEU 93 H 0.17 0.25 0.18 -0.55 8.37 8.42 2tbdA8 LEU 93 HA -0.49 -0.02 0.60 -0.75 4.35 3.69 2tbdA8 LEU 93 HB2 -0.22 0.16 -0.16 -0.04 1.64 1.39 2tbdA8 LEU 93 HB3 -0.08 0.00 -0.01 -0.04 1.64 1.51 2tbdA8 LEU 93 HG -0.05 -0.16 -0.13 -0.04 1.64 1.26 2tbdA8 LEU 93 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.74 2tbdA8 LEU 93 HD23 0.02 -0.01 -0.43 -0.04 0.89 0.42 2tbdA8 ILE 94 H -0.06 0.27 0.01 -0.55 8.25 7.92 2tbdA8 ILE 94 HA 0.17 0.19 0.81 -0.75 4.18 4.60 2tbdA8 ILE 94 HB 0.16 0.19 0.17 -0.04 1.89 2.36 2tbdA8 ILE 94 HG12 0.20 0.07 -0.16 -0.04 1.49 1.56 2tbdA8 ILE 94 HG13 0.28 -0.00 -0.81 -0.04 1.21 0.63 2tbdA8 ILE 94 HG23 0.39 -0.01 -0.09 -0.04 0.93 1.17 2tbdA8 ILE 94 HD13 -0.02 -0.02 -0.24 -0.04 0.88 0.55 2tbdA8 CYS 95 H 0.15 0.21 -0.04 -0.55 8.50 8.27 2tbdA8 CYS 95 HA 0.35 -0.02 0.85 -0.75 4.58 5.00 2tbdA8 CYS 95 HB2 0.15 -0.05 0.02 -0.04 2.97 3.05 2tbdA8 CYS 95 HB3 0.14 0.06 0.09 -0.04 2.97 3.22 2tbdA8 LYS 96 H 0.42 0.56 0.37 -0.55 8.42 9.21 2tbdA8 LYS 96 HA 0.17 0.14 0.82 -0.75 4.32 4.70 2tbdA8 LYS 96 HB2 0.00 0.01 0.05 -0.04 1.87 1.88 2tbdA8 LYS 96 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 2tbdA8 LYS 96 HG2 0.34 0.09 -0.86 -0.04 1.46 0.98 2tbdA8 LYS 96 HG3 0.39 -0.07 -0.13 -0.04 1.46 1.61 2tbdA8 LYS 96 HD2 0.14 0.00 0.06 -0.04 1.69 1.85 2tbdA8 LYS 96 HD3 0.15 0.05 0.09 -0.04 1.68 1.93 2tbdA8 LYS 96 HE2 0.17 -0.00 -0.02 -0.04 2.99 3.09 2tbdA8 LYS 96 HE3 0.25 0.01 -0.06 -0.04 2.99 3.15 2tbdA8 GLY 97 H 0.05 0.17 0.24 -0.55 8.43 8.34 2tbdA8 GLY 97 HA2 0.08 0.11 0.80 -0.51 4.01 4.49 2tbdA8 GLY 97 HA3 -0.05 0.00 0.43 -0.51 4.01 3.87 2tbdA8 VAL 98 H -0.43 0.60 0.38 -0.55 8.24 8.24 2tbdA8 VAL 98 HA -0.15 0.11 0.94 -0.75 4.13 4.28 2tbdA8 VAL 98 HB -0.20 -0.01 -0.28 -0.04 2.12 1.59 2tbdA8 VAL 98 HG13 0.05 0.02 -0.22 -0.04 0.97 0.78 2tbdA8 VAL 98 HG23 0.12 0.04 -0.38 -0.04 0.95 0.70 2tbdA8 ASN 99 H -0.11 0.27 0.04 -0.55 8.53 8.18 2tbdA8 ASN 99 HA -0.18 0.17 0.75 -0.75 4.76 4.75 2tbdA8 ASN 99 HB2 -0.09 0.00 -0.06 -0.04 2.88 2.69 2tbdA8 ASN 99 HB3 -0.09 0.04 -0.07 -0.04 2.79 2.62 2tbdA8 ASN 99 HD21 -0.13 0.04 -0.25 -0.04 7.03 6.65 2tbdA8 ASN 99 HD22 -0.11 -0.01 -0.12 -0.04 7.74 7.47 2tbdA8 LYS 100 H -0.08 0.18 0.00 -0.55 8.42 7.96 2tbdA8 LYS 100 HA -0.23 0.20 0.89 -0.75 4.32 4.43 2tbdA8 LYS 100 HB2 -0.06 0.04 0.04 -0.04 1.87 1.85 2tbdA8 LYS 100 HB3 -0.21 -0.16 0.07 -0.04 1.79 1.45 2tbdA8 LYS 100 HG2 -0.16 -0.07 0.02 -0.04 1.46 1.21 2tbdA8 LYS 100 HG3 -0.14 0.17 0.00 -0.04 1.46 1.45 2tbdA8 LYS 100 HD2 -0.04 0.02 -0.06 -0.04 1.69 1.57 2tbdA8 LYS 100 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 2tbdA8 LYS 100 HE2 -0.09 -0.02 0.00 -0.04 2.99 2.84 2tbdA8 LYS 100 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 2tbdA8 GLU 101 H -0.41 0.26 -0.02 -0.55 8.60 7.88 2tbdA8 GLU 101 HA 0.07 0.09 0.35 -0.75 4.29 4.04 2tbdA8 GLU 101 HB2 -0.38 0.07 0.07 -0.04 2.09 1.80 2tbdA8 GLU 101 HB3 -0.83 -0.02 0.03 -0.04 1.99 1.13 2tbdA8 GLU 101 HG2 -1.00 -0.00 -0.05 -0.04 2.34 1.25 2tbdA8 GLU 101 HG3 -0.34 0.07 -0.07 -0.04 2.34 1.96 2tbdA8 TYR 102 H -1.10 0.10 -0.06 -0.55 8.29 6.68 2tbdA8 TYR 102 HA -0.02 0.06 0.24 -0.75 4.56 4.08 2tbdA8 TYR 102 HB2 -0.50 -0.01 0.06 -0.04 3.06 2.56 2tbdA8 TYR 102 HB3 -0.33 -0.06 -0.00 -0.04 2.98 2.56 2tbdA8 TYR 102 HD2 0.08 -0.04 -0.18 -0.04 7.15 6.97 2tbdA8 TYR 102 HE2 0.01 0.05 -0.09 -0.04 6.85 6.79 2tbdA8 LEU 103 H -0.23 -0.00 -0.43 -0.55 8.37 7.16 2tbdA8 LEU 103 HA -0.41 0.06 0.32 -0.75 4.35 3.57 2tbdA8 LEU 103 HB2 -0.43 -0.08 0.07 -0.04 1.64 1.17 2tbdA8 LEU 103 HB3 -2.11 0.05 -0.01 -0.04 1.64 -0.46 2tbdA8 LEU 103 HG 0.09 0.03 -0.04 -0.04 1.64 1.68 2tbdA8 LEU 103 HD13 -0.15 0.01 -0.01 -0.04 0.93 0.74 2tbdA8 LEU 103 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2tbdA8 MET 104 H -0.68 0.38 -0.04 -0.55 8.47 7.58 2tbdA8 MET 104 HA -0.39 0.02 0.39 -0.75 4.52 3.79 2tbdA8 MET 104 HB2 -0.06 0.04 0.14 -0.04 2.15 2.22 2tbdA8 MET 104 HB3 0.06 -0.01 0.21 -0.04 2.03 2.25 2tbdA8 MET 104 HG2 -1.73 -0.04 -0.14 -0.04 2.63 0.67 2tbdA8 MET 104 HG3 -0.46 0.00 -0.20 -0.04 2.56 1.86 2tbdA8 MET 104 HE3 -0.03 -0.00 -0.15 -0.04 2.10 1.88 2tbdA8 TYR 105 H 0.13 0.43 -0.03 -0.55 8.29 8.26 2tbdA8 TYR 105 HA -0.26 -0.03 0.29 -0.75 4.56 3.80 2tbdA8 TYR 105 HB2 0.34 -0.08 0.01 -0.04 3.06 3.29 2tbdA8 TYR 105 HB3 -0.10 0.11 -0.02 -0.04 2.98 2.93 2tbdA8 TYR 105 HD2 0.14 0.01 -0.11 -0.04 7.15 7.15 2tbdA8 TYR 105 HE2 0.44 0.03 -0.00 -0.04 6.85 7.27 2tbdA8 SER 106 H -0.30 0.36 -0.91 -0.55 8.46 7.06 2tbdA8 SER 106 HA -0.22 -0.01 0.54 -0.75 4.49 4.05 2tbdA8 SER 106 HB2 -0.27 -0.11 0.09 -0.04 3.95 3.62 2tbdA8 SER 106 HB3 -0.39 0.17 0.27 -0.04 3.93 3.94 2tbdA8 ALA 107 H -0.26 0.53 0.27 -0.55 8.40 8.39 2tbdA8 ALA 107 HA -0.13 0.05 0.49 -0.75 4.34 4.00 2tbdA8 ALA 107 HB3 -0.06 -0.04 0.15 -0.04 1.41 1.43 2tbdA8 LEU 108 H -0.36 0.23 -0.87 -0.55 8.37 6.83 2tbdA8 LEU 108 HA -0.28 0.06 0.57 -0.75 4.35 3.94 2tbdA8 LEU 108 HB2 -0.60 0.02 0.03 -0.04 1.64 1.05 2tbdA8 LEU 108 HB3 -0.62 -0.04 -0.12 -0.04 1.64 0.82 2tbdA8 LEU 108 HG -0.43 0.02 -0.29 -0.04 1.64 0.90 2tbdA8 LEU 108 HD13 -0.64 -0.05 -0.15 -0.04 0.93 0.05 2tbdA8 LEU 108 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 2tbdA8 THR 109 H -0.36 0.43 0.05 -0.55 8.28 7.85 2tbdA8 THR 109 HA 0.02 0.07 0.46 -0.75 4.39 4.19 2tbdA8 THR 109 HB -0.04 -0.08 0.09 -0.04 4.32 4.24 2tbdA8 THR 109 HG23 -0.62 0.07 0.05 -0.04 1.22 0.68 2tbdA8 ARG 110 H -0.08 0.29 -0.24 -0.55 8.46 7.88 2tbdA8 ARG 110 HA 0.02 -0.05 0.66 -0.75 4.34 4.23 2tbdA8 ARG 110 HB2 -0.04 0.25 0.20 -0.04 1.90 2.27 2tbdA8 ARG 110 HB3 0.04 0.07 0.04 -0.04 1.80 1.90 2tbdA8 ARG 110 HG2 0.00 -0.04 0.01 -0.04 1.67 1.61 2tbdA8 ARG 110 HG3 0.00 -0.07 0.01 -0.04 1.67 1.57 2tbdA8 ARG 110 HD2 0.03 -0.07 0.01 -0.04 3.22 3.14 2tbdA8 ARG 110 HD3 0.04 0.14 0.00 -0.04 3.22 3.36 2tbdA8 ASP 111 H 0.05 0.04 0.15 -0.55 8.40 8.09 2tbdA8 ASP 111 HA 0.05 0.05 0.14 -0.75 4.63 4.12 2tbdA8 ASP 111 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 2tbdA8 ASP 111 HB3 0.02 -0.00 -0.02 -0.04 2.70 2.65 2tbdA8 PRO 112 HA -0.07 0.01 0.30 -0.51 4.44 4.17 2tbdA8 PRO 112 HB2 -0.49 0.07 0.16 -0.04 2.28 1.98 2tbdA8 PRO 112 HB3 -0.14 -0.03 0.13 -0.04 2.02 1.94 2tbdA8 PRO 112 HG2 -0.40 0.01 0.03 -0.04 2.03 1.64 2tbdA8 PRO 112 HG3 0.04 -0.03 0.09 -0.04 2.03 2.08 2tbdA8 PRO 112 HD2 0.33 0.12 0.25 -0.04 3.68 4.34 2tbdA8 PRO 112 HD3 0.13 0.05 0.27 -0.04 3.65 4.07 2tbdA8 PHE 113 H 0.32 0.40 -0.13 -0.55 8.34 8.38 2tbdA8 PHE 113 HA -0.07 0.17 0.80 -0.75 4.62 4.77 2tbdA8 PHE 113 HB2 -0.02 0.17 0.01 -0.04 3.15 3.27 2tbdA8 PHE 113 HB3 -0.01 -0.04 0.19 -0.04 3.06 3.16 2tbdA8 PHE 113 HD2 0.03 0.05 -0.07 -0.04 7.28 7.24 2tbdA8 PHE 113 HE2 0.14 -0.13 -0.04 -0.04 7.38 7.30 2tbdA8 PHE 113 HZ 0.16 -0.28 -0.11 -0.04 7.32 7.05 2tbdA8 SER 114 H -0.02 0.31 0.36 -0.55 8.46 8.57 2tbdA8 SER 114 HA 0.04 0.14 0.61 -0.75 4.49 4.52 2tbdA8 SER 114 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2tbdA8 SER 114 HB3 0.00 -0.08 0.21 -0.04 3.93 4.03 2tbdA8 VAL 115 H 0.01 0.18 0.22 -0.55 8.24 8.10 2tbdA8 VAL 115 HA -0.17 0.06 0.94 -0.75 4.13 4.20 2tbdA8 VAL 115 HB -0.04 0.01 -0.01 -0.04 2.12 2.04 2tbdA8 VAL 115 HG13 -0.43 -0.02 -0.11 -0.04 0.97 0.37 2tbdA8 VAL 115 HG23 0.11 0.05 -0.35 -0.04 0.95 0.72 2tbdA8 ILE 116 H -0.24 0.23 0.24 -0.55 8.25 7.93 2tbdA8 ILE 116 HA -0.01 0.18 0.97 -0.75 4.18 4.56 2tbdA8 ILE 116 HB 0.04 0.14 0.21 -0.04 1.89 2.25 2tbdA8 ILE 116 HG12 0.02 0.07 -0.28 -0.04 1.49 1.27 2tbdA8 ILE 116 HG13 0.04 -0.14 -0.47 -0.04 1.21 0.60 2tbdA8 ILE 116 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2tbdA8 ILE 116 HD13 0.07 -0.01 -0.25 -0.04 0.88 0.65 2tbdA8 GLU 117 H 0.02 0.36 0.32 -0.55 8.60 8.76 2tbdA8 GLU 117 HA 0.05 0.12 0.65 -0.75 4.29 4.35 2tbdA8 GLU 117 HB2 0.00 -0.00 -0.32 -0.04 2.09 1.73 2tbdA8 GLU 117 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2tbdA8 GLU 117 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2tbdA8 GLU 117 HG3 0.01 0.07 0.13 -0.04 2.34 2.50 2tbdA8 GLU 118 H 0.14 0.27 0.18 -0.55 8.60 8.64 2tbdA8 GLU 118 HA 0.27 0.23 1.05 -0.75 4.29 5.08 2tbdA8 GLU 118 HB2 0.35 0.23 0.05 -0.04 2.09 2.68 2tbdA8 GLU 118 HB3 0.48 -0.07 0.04 -0.04 1.99 2.41 2tbdA8 GLU 118 HG2 0.61 0.03 -0.13 -0.04 2.34 2.81 2tbdA8 GLU 118 HG3 0.17 -0.08 -0.72 -0.04 2.34 1.67 2tbdA8 SER 119 H 0.16 0.26 0.08 -0.55 8.46 8.41 2tbdA8 SER 119 HA 0.17 0.11 0.45 -0.75 4.49 4.47 2tbdA8 SER 119 HB2 0.16 0.06 0.13 -0.04 3.95 4.25 2tbdA8 SER 119 HB3 0.21 0.07 0.16 -0.04 3.93 4.33 2tbdA8 LEU 120 H 0.34 -0.08 -0.50 -0.55 8.37 7.58 2tbdA8 LEU 120 HA 0.14 0.30 0.91 -0.75 4.35 4.94 2tbdA8 LEU 120 HB2 0.27 -0.18 -0.01 -0.04 1.64 1.67 2tbdA8 LEU 120 HB3 0.10 0.10 -0.02 -0.04 1.64 1.78 2tbdA8 LEU 120 HG 0.30 -0.14 -0.37 -0.04 1.64 1.39 2tbdA8 LEU 120 HD13 0.03 0.04 -0.10 -0.04 0.93 0.86 2tbdA8 LEU 120 HD23 0.12 0.04 0.00 -0.04 0.89 1.01 2tbdA8 PRO 121 HA 0.09 0.11 0.44 -0.51 4.44 4.58 2tbdA8 PRO 121 HB2 0.04 0.02 0.22 -0.04 2.28 2.52 2tbdA8 PRO 121 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 2tbdA8 PRO 121 HG2 0.02 0.02 0.11 -0.04 2.03 2.13 2tbdA8 PRO 121 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 2tbdA8 PRO 121 HD2 0.06 0.11 0.14 -0.04 3.68 3.95 2tbdA8 PRO 121 HD3 0.07 0.24 0.21 -0.04 3.65 4.13 2tbdA8 GLY 122 H 0.15 0.46 -0.04 -0.55 8.43 8.45 2tbdA8 GLY 122 HA2 0.13 0.00 0.30 -0.51 4.01 3.94 2tbdA8 GLY 122 HA3 0.08 0.20 0.72 -0.51 4.01 4.50 2tbdA8 GLY 123 H 0.02 0.16 -0.31 -0.55 8.43 7.75 2tbdA8 GLY 123 HA2 -0.48 -0.06 0.18 -0.51 4.01 3.14 2tbdA8 GLY 123 HA3 -0.59 0.21 0.84 -0.51 4.01 3.96 2tbdA8 LEU 124 H -0.87 0.10 0.05 -0.55 8.37 7.11 2tbdA8 LEU 124 HA -0.58 0.27 0.74 -0.75 4.35 4.04 2tbdA8 LEU 124 HB2 -0.68 -0.03 -0.03 -0.04 1.64 0.86 2tbdA8 LEU 124 HB3 -1.13 -0.00 0.07 -0.04 1.64 0.54 2tbdA8 LEU 124 HG -1.61 -0.05 -0.34 -0.04 1.64 -0.40 2tbdA8 LEU 124 HD13 -0.56 -0.01 -0.08 -0.04 0.93 0.24 2tbdA8 LEU 124 HD23 -0.46 0.04 -0.11 -0.04 0.89 0.31 2tbdA8 LYS 125 H -0.72 0.14 -0.00 -0.55 8.42 7.28 2tbdA8 LYS 125 HA 0.07 0.10 0.29 -0.75 4.32 4.03 2tbdA8 LYS 125 HB2 0.07 0.34 -0.40 -0.04 1.87 1.84 2tbdA8 LYS 125 HB3 0.14 -0.15 0.03 -0.04 1.79 1.77 2tbdA8 LYS 125 HG2 0.08 0.08 0.03 -0.04 1.46 1.60 2tbdA8 LYS 125 HG3 0.03 -0.11 0.11 -0.04 1.46 1.45 2tbdA8 LYS 125 HD2 0.24 0.20 0.16 -0.04 1.69 2.25 2tbdA8 LYS 125 HD3 0.17 0.03 0.02 -0.04 1.68 1.86 2tbdA8 LYS 125 HE2 -0.06 -0.03 -0.06 -0.04 2.99 2.79 2tbdA8 LYS 125 HE3 -0.02 -0.08 -0.07 -0.04 2.99 2.78 2tbdA8 GLU 126 H 0.02 0.23 0.10 -0.55 8.60 8.41 2tbdA8 GLU 126 HA -0.08 0.11 0.48 -0.75 4.29 4.05 2tbdA8 GLU 126 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 2tbdA8 GLU 126 HB3 -0.03 0.01 0.09 -0.04 1.99 2.03 2tbdA8 GLU 126 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 2tbdA8 GLU 126 HG3 0.09 -0.11 0.03 -0.04 2.34 2.32 2tbdA8 HIS 127 H 0.02 0.00 -0.27 -0.55 8.41 7.63 2tbdA8 HIS 127 HA -0.08 0.22 0.58 -0.75 4.63 4.60 2tbdA8 HIS 127 HB2 -0.07 0.07 0.16 -0.04 3.26 3.38 2tbdA8 HIS 127 HB3 -0.06 -0.03 0.04 -0.04 3.20 3.10 2tbdA8 HIS 127 HD2 -0.09 0.06 0.03 -0.04 6.97 6.92 2tbdA8 HIS 127 HE1 -0.12 0.08 -0.29 -0.04 7.75 7.38 2tbdA8 ASP 128 H -0.35 0.18 -0.97 -0.55 8.40 6.71 2tbdA8 ASP 128 HA -0.35 0.22 0.72 -0.75 4.63 4.47 2tbdA8 ASP 128 HB2 -1.01 -0.39 -0.11 -0.04 2.71 1.16 2tbdA8 ASP 128 HB3 -1.42 -0.05 0.04 -0.04 2.70 1.23 2tbdA8 PHE 129 H -0.70 0.14 0.12 -0.55 8.34 7.35 2tbdA8 PHE 129 HA -0.11 0.15 0.53 -0.75 4.62 4.44 2tbdA8 PHE 129 HB2 -0.14 0.08 0.11 -0.04 3.15 3.15 2tbdA8 PHE 129 HB3 -0.11 -0.07 0.19 -0.04 3.06 3.03 2tbdA8 PHE 129 HD2 -0.08 0.12 -0.02 -0.04 7.28 7.27 2tbdA8 PHE 129 HE2 -0.04 0.07 -0.07 -0.04 7.38 7.29 2tbdA8 PHE 129 HZ -0.17 0.05 -0.14 -0.04 7.32 7.03 2tbdA8 ASN 130 H 0.10 0.04 0.03 -0.55 8.53 8.16 2tbdA8 ASN 130 HA -0.02 0.24 0.63 -0.75 4.76 4.86 2tbdA8 ASN 130 HB2 -0.02 -0.01 -0.00 -0.04 2.88 2.81 2tbdA8 ASN 130 HB3 -0.01 0.18 -0.06 -0.04 2.79 2.86 2tbdA8 ASN 130 HD21 -0.03 -0.05 0.08 -0.04 7.03 6.99 2tbdA8 ASN 130 HD22 -0.04 -0.01 0.06 -0.04 7.74 7.71 2tbdA8 PRO 131 HA -0.08 0.03 0.49 -0.51 4.44 4.37 2tbdA8 PRO 131 HB2 -0.07 0.06 0.21 -0.04 2.28 2.45 2tbdA8 PRO 131 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.93 2tbdA8 PRO 131 HG2 -0.05 0.08 0.11 -0.04 2.03 2.13 2tbdA8 PRO 131 HG3 -0.07 -0.01 0.05 -0.04 2.03 1.95 2tbdA8 PRO 131 HD2 -0.04 0.21 0.10 -0.04 3.68 3.91 2tbdA8 PRO 131 HD3 -0.04 0.11 -0.04 -0.04 3.65 3.64 2tbdA8 GLU 132 H -0.04 0.39 0.07 -0.55 8.60 8.48 2tbdA8 GLU 132 HA -0.03 0.11 0.48 -0.75 4.29 4.09 2tbdA8 GLU 132 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.17 2tbdA8 GLU 132 HB3 -0.03 0.13 -0.15 -0.04 1.99 1.90 2tbdA8 GLU 132 HG2 -0.02 -0.02 -0.28 -0.04 2.34 1.98 2tbdA8 GLU 132 HG3 -0.03 0.04 -0.20 -0.04 2.34 2.11 2tbdA8 SER 133 H -0.04 0.04 0.11 -0.55 8.46 8.03 2tbdA8 SER 133 HA -0.03 0.14 0.60 -0.75 4.49 4.44 2tbdA8 SER 133 HB2 -0.05 0.01 0.14 -0.04 3.95 4.01 2tbdA8 SER 133 HB3 -0.04 0.03 0.06 -0.04 3.93 3.94 2tbdA8 SER 134 H -0.03 0.07 0.08 -0.55 8.46 8.03 2tbdA8 SER 134 HA -0.02 0.20 0.50 -0.75 4.49 4.41 2tbdA8 SER 134 HB2 -0.02 0.03 -0.24 -0.04 3.95 3.69 2tbdA8 SER 134 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91