============================================================================= 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 1.000 108.479 2.762 6.645 -99.200 -91.000 PHE 17 1.000 114.736 9.691 2.708 -99.200 -91.000 HIS 20 0.900 106.177 11.100 7.249 -99.200 -91.000 PHE 23 1.000 91.836 7.190 6.091 -99.200 -91.000 PHE 31 1.000 102.138 4.093 -3.366 -99.200 -91.000 TYR 34 0.840 109.735 -1.774 9.087 -99.200 -91.000 TYR 44 0.840 110.469 -8.096 -5.898 -99.200 -91.000 TYR 51 0.840 99.133 -1.618 -7.093 -99.200 -91.000 PHE 55 1.000 114.132 -0.328 -7.243 -99.200 -91.000 HIS 59 0.900 116.603 -1.748 -0.529 -99.200 -91.000 TYR 62 0.840 116.920 -0.303 11.725 -99.200 -91.000 HIS 64 0.900 110.100 -7.302 11.579 -99.200 -91.000 PHE 68 1.000 111.565 2.760 -1.853 -99.200 -91.000 PHE 69 1.000 104.740 -0.818 -3.492 -99.200 -91.000 HIS 73 0.900 98.280 2.134 -11.070 -99.200 -91.000 HIS 75 0.900 99.169 3.693 -7.955 -99.200 -91.000 TYR 83 0.840 99.399 -5.482 -2.833 -99.200 -91.000 PHE 90 1.000 100.381 -12.597 5.785 -99.200 -91.000 PHE 92 1.000 106.338 -6.129 11.234 -99.200 -91.000 TYR 102 0.840 118.458 9.107 -7.253 -99.200 -91.000 TYR 105 0.840 117.266 1.686 -4.126 -99.200 -91.000 PHE 113 1.000 117.742 1.992 6.916 -99.200 -91.000 HIS 127 0.900 115.536 5.518 -17.089 -99.200 -91.000 PHE 129 1.000 113.168 7.330 -9.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tbdA1 GLY 1 HA2 0.00 0.00 0.16 -0.51 4.01 3.66 2tbdA1 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2tbdA1 SER 2 H 0.00 0.14 0.08 -0.55 8.46 8.14 2tbdA1 SER 2 HA 0.00 0.09 0.47 -0.75 4.49 4.30 2tbdA1 SER 2 HB2 0.00 -0.07 -0.21 -0.04 3.95 3.64 2tbdA1 SER 2 HB3 0.00 -0.04 -0.08 -0.04 3.93 3.77 2tbdA1 LYS 3 H 0.01 0.03 0.13 -0.55 8.42 8.04 2tbdA1 LYS 3 HA 0.01 -0.03 0.40 -0.75 4.32 3.95 2tbdA1 LYS 3 HB2 0.01 0.07 0.03 -0.04 1.87 1.94 2tbdA1 LYS 3 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 2tbdA1 LYS 3 HG2 0.00 -0.07 0.10 -0.04 1.46 1.45 2tbdA1 LYS 3 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 2tbdA1 LYS 3 HD2 0.01 -0.06 0.11 -0.04 1.69 1.70 2tbdA1 LYS 3 HD3 0.01 0.09 0.06 -0.04 1.68 1.79 2tbdA1 LYS 3 HE2 0.01 -0.00 0.04 -0.04 2.99 2.99 2tbdA1 LYS 3 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2tbdA1 VAL 4 H 0.01 0.02 0.21 -0.55 8.24 7.93 2tbdA1 VAL 4 HA -0.00 0.02 0.37 -0.75 4.13 3.76 2tbdA1 VAL 4 HB 0.00 0.01 0.17 -0.04 2.12 2.26 2tbdA1 VAL 4 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2tbdA1 VAL 4 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 2tbdA1 GLU 5 H -0.01 0.05 0.15 -0.55 8.60 8.25 2tbdA1 GLU 5 HA -0.01 0.08 0.52 -0.75 4.29 4.12 2tbdA1 GLU 5 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 2tbdA1 GLU 5 HB3 0.00 -0.00 -0.08 -0.04 1.99 1.87 2tbdA1 GLU 5 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 2tbdA1 GLU 5 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 2tbdA1 ASP 6 H -0.03 0.11 0.17 -0.55 8.40 8.10 2tbdA1 ASP 6 HA -0.10 0.10 0.56 -0.75 4.63 4.43 2tbdA1 ASP 6 HB2 -0.08 0.01 0.06 -0.04 2.71 2.66 2tbdA1 ASP 6 HB3 -0.07 -0.03 0.09 -0.04 2.70 2.65 2tbdA1 PRO 7 HA 0.04 0.06 0.48 -0.51 4.44 4.51 2tbdA1 PRO 7 HB2 0.17 0.11 0.01 -0.04 2.28 2.53 2tbdA1 PRO 7 HB3 0.22 0.01 0.08 -0.04 2.02 2.29 2tbdA1 PRO 7 HG2 -0.72 0.03 0.05 -0.04 2.03 1.34 2tbdA1 PRO 7 HG3 0.18 -0.07 0.05 -0.04 2.03 2.15 2tbdA1 PRO 7 HD2 -0.70 0.06 0.18 -0.04 3.68 3.18 2tbdA1 PRO 7 HD3 -0.11 0.23 0.24 -0.04 3.65 3.97 2tbdA1 LYS 8 H 0.06 0.16 0.15 -0.55 8.42 8.23 2tbdA1 LYS 8 HA 0.03 0.18 0.70 -0.75 4.32 4.48 2tbdA1 LYS 8 HB2 0.05 0.00 0.14 -0.04 1.87 2.03 2tbdA1 LYS 8 HB3 0.03 0.04 0.04 -0.04 1.79 1.85 2tbdA1 LYS 8 HG2 0.09 -0.05 -0.07 -0.04 1.46 1.39 2tbdA1 LYS 8 HG3 0.08 -0.01 -0.14 -0.04 1.46 1.35 2tbdA1 LYS 8 HD2 0.04 0.04 0.02 -0.04 1.69 1.74 2tbdA1 LYS 8 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.65 2tbdA1 LYS 8 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 2tbdA1 LYS 8 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 2tbdA1 ASP 9 H 0.19 0.10 -0.20 -0.55 8.40 7.94 2tbdA1 ASP 9 HA 0.37 0.10 0.28 -0.75 4.63 4.62 2tbdA1 ASP 9 HB2 0.17 -0.03 -0.54 -0.04 2.71 2.27 2tbdA1 ASP 9 HB3 0.26 0.05 0.03 -0.04 2.70 3.00 2tbdA1 PHE 10 H 0.59 0.11 0.08 -0.55 8.34 8.56 2tbdA1 PHE 10 HA 0.09 0.14 0.57 -0.75 4.62 4.67 2tbdA1 PHE 10 HB2 0.14 -0.05 -0.01 -0.04 3.15 3.20 2tbdA1 PHE 10 HB3 0.07 0.05 -0.10 -0.04 3.06 3.04 2tbdA1 PHE 10 HD2 0.11 -0.09 -0.10 -0.04 7.28 7.16 2tbdA1 PHE 10 HE2 0.16 0.15 -0.08 -0.04 7.38 7.57 2tbdA1 PHE 10 HZ 0.21 0.25 -0.12 -0.04 7.32 7.62 2tbdA1 PRO 11 HA 0.19 0.13 0.46 -0.51 4.44 4.72 2tbdA1 PRO 11 HB2 0.34 -0.08 0.03 -0.04 2.28 2.53 2tbdA1 PRO 11 HB3 0.43 0.10 0.09 -0.04 2.02 2.60 2tbdA1 PRO 11 HG2 0.32 -0.02 0.08 -0.04 2.03 2.36 2tbdA1 PRO 11 HG3 0.08 0.08 0.07 -0.04 2.03 2.22 2tbdA1 PRO 11 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 2tbdA1 PRO 11 HD3 -0.30 0.22 0.21 -0.04 3.65 3.74 2tbdA1 SER 12 H 0.12 0.21 0.13 -0.55 8.46 8.37 2tbdA1 SER 12 HA 0.09 0.07 0.26 -0.75 4.49 4.16 2tbdA1 SER 12 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 2tbdA1 SER 12 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 2tbdA1 GLU 13 H 0.17 -0.05 -0.82 -0.55 8.60 7.35 2tbdA1 GLU 13 HA 0.08 0.08 0.33 -0.75 4.29 4.02 2tbdA1 GLU 13 HB2 0.43 -0.10 0.03 -0.04 2.09 2.42 2tbdA1 GLU 13 HB3 0.55 0.12 -0.07 -0.04 1.99 2.54 2tbdA1 GLU 13 HG2 0.04 0.12 0.03 -0.04 2.34 2.48 2tbdA1 GLU 13 HG3 0.05 -0.04 0.01 -0.04 2.34 2.32 2tbdA1 LEU 14 H 0.23 0.31 -0.10 -0.55 8.37 8.26 2tbdA1 LEU 14 HA 0.31 0.16 0.62 -0.75 4.35 4.68 2tbdA1 LEU 14 HB2 0.29 0.00 -0.02 -0.04 1.64 1.87 2tbdA1 LEU 14 HB3 0.31 -0.02 0.08 -0.04 1.64 1.97 2tbdA1 LEU 14 HG -0.29 0.00 -0.07 -0.04 1.64 1.24 2tbdA1 LEU 14 HD13 0.15 0.03 -0.29 -0.04 0.93 0.78 2tbdA1 LEU 14 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 2tbdA1 LEU 15 H 0.10 0.36 -0.81 -0.55 8.37 7.48 2tbdA1 LEU 15 HA 0.24 0.02 0.36 -0.75 4.35 4.21 2tbdA1 LEU 15 HB2 0.06 0.15 0.05 -0.04 1.64 1.86 2tbdA1 LEU 15 HB3 0.07 -0.03 0.06 -0.04 1.64 1.69 2tbdA1 LEU 15 HG 0.18 0.19 -0.74 -0.04 1.64 1.24 2tbdA1 LEU 15 HD13 0.10 0.02 -0.14 -0.04 0.93 0.87 2tbdA1 LEU 15 HD23 0.27 -0.01 -0.25 -0.04 0.89 0.86 2tbdA1 SER 16 H -0.23 0.16 -0.78 -0.55 8.46 7.07 2tbdA1 SER 16 HA -0.11 0.11 0.58 -0.75 4.49 4.31 2tbdA1 SER 16 HB2 -0.48 0.17 0.07 -0.04 3.95 3.67 2tbdA1 SER 16 HB3 -0.69 -0.03 -0.07 -0.04 3.93 3.11 2tbdA1 PHE 17 H 0.06 0.26 -0.38 -0.55 8.34 7.73 2tbdA1 PHE 17 HA 0.03 0.16 0.65 -0.75 4.62 4.70 2tbdA1 PHE 17 HB2 -0.01 -0.14 0.18 -0.04 3.15 3.14 2tbdA1 PHE 17 HB3 0.01 0.11 -0.03 -0.04 3.06 3.11 2tbdA1 PHE 17 HD2 0.00 0.08 -0.05 -0.04 7.28 7.27 2tbdA1 PHE 17 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.32 2tbdA1 PHE 17 HZ -0.04 0.06 0.02 -0.04 7.32 7.32 2tbdA1 LEU 18 H 0.20 0.27 -0.05 -0.55 8.37 8.24 2tbdA1 LEU 18 HA -0.12 0.11 0.86 -0.75 4.35 4.45 2tbdA1 LEU 18 HB2 -0.05 0.05 -0.08 -0.04 1.64 1.52 2tbdA1 LEU 18 HB3 -0.72 -0.20 0.09 -0.04 1.64 0.77 2tbdA1 LEU 18 HG 0.12 0.21 -0.16 -0.04 1.64 1.78 2tbdA1 LEU 18 HD13 -0.23 -0.03 -0.12 -0.04 0.93 0.51 2tbdA1 LEU 18 HD23 -0.22 -0.01 0.20 -0.04 0.89 0.81 2tbdA1 SER 19 H -0.51 0.22 0.09 -0.55 8.46 7.71 2tbdA1 SER 19 HA -0.14 0.22 0.84 -0.75 4.49 4.66 2tbdA1 SER 19 HB2 -0.21 -0.04 -0.24 -0.04 3.95 3.43 2tbdA1 SER 19 HB3 -0.21 -0.10 0.04 -0.04 3.93 3.62 2tbdA1 HIS 20 H -0.39 0.03 0.08 -0.55 8.41 7.59 2tbdA1 HIS 20 HA -0.02 0.03 0.36 -0.75 4.63 4.25 2tbdA1 HIS 20 HB2 0.00 0.04 0.46 -0.04 3.26 3.72 2tbdA1 HIS 20 HB3 0.01 -0.01 0.04 -0.04 3.20 3.20 2tbdA1 HIS 20 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.84 2tbdA1 HIS 20 HE1 0.01 0.01 -0.21 -0.04 7.75 7.52 2tbdA1 ALA 21 H 0.15 0.50 0.03 -0.55 8.40 8.52 2tbdA1 ALA 21 HA 0.09 -0.01 0.36 -0.75 4.34 4.03 2tbdA1 ALA 21 HB3 0.07 -0.00 0.05 -0.04 1.41 1.49 2tbdA1 VAL 22 H 0.13 0.10 0.23 -0.55 8.24 8.15 2tbdA1 VAL 22 HA 0.13 0.16 0.77 -0.75 4.13 4.43 2tbdA1 VAL 22 HB 0.27 -0.00 0.02 -0.04 2.12 2.37 2tbdA1 VAL 22 HG13 0.18 0.01 0.03 -0.04 0.97 1.14 2tbdA1 VAL 22 HG23 0.10 0.05 0.06 -0.04 0.95 1.11 2tbdA1 PHE 23 H 0.27 -0.00 0.03 -0.55 8.34 8.09 2tbdA1 PHE 23 HA 0.03 0.23 0.85 -0.75 4.62 4.98 2tbdA1 PHE 23 HB2 0.03 -0.06 0.10 -0.04 3.15 3.17 2tbdA1 PHE 23 HB3 0.02 0.04 0.21 -0.04 3.06 3.29 2tbdA1 PHE 23 HD2 0.03 -0.08 -0.33 -0.04 7.28 6.86 2tbdA1 PHE 23 HE2 0.03 0.02 -0.03 -0.04 7.38 7.35 2tbdA1 PHE 23 HZ 0.02 0.02 -0.02 -0.04 7.32 7.31 2tbdA1 SER 24 H 0.10 0.06 -0.55 -0.55 8.46 7.53 2tbdA1 SER 24 HA 0.06 0.12 0.37 -0.75 4.49 4.29 2tbdA1 SER 24 HB2 0.03 0.09 -0.03 -0.04 3.95 3.99 2tbdA1 SER 24 HB3 0.01 -0.21 0.13 -0.04 3.93 3.83 2tbdA1 ASN 25 H 0.01 0.11 0.12 -0.55 8.53 8.23 2tbdA1 ASN 25 HA -0.01 0.24 0.82 -0.75 4.76 5.06 2tbdA1 ASN 25 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 2tbdA1 ASN 25 HB3 0.00 0.02 0.16 -0.04 2.79 2.93 2tbdA1 ASN 25 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 2tbdA1 ASN 25 HD22 0.02 0.02 -0.07 -0.04 7.74 7.67 2tbdA1 ARG 26 H -0.01 -0.01 -0.06 -0.55 8.46 7.83 2tbdA1 ARG 26 HA -0.02 0.20 0.77 -0.75 4.34 4.54 2tbdA1 ARG 26 HB2 -0.03 -0.09 0.09 -0.04 1.90 1.83 2tbdA1 ARG 26 HB3 -0.05 0.05 -0.14 -0.04 1.80 1.62 2tbdA1 ARG 26 HG2 -0.02 0.07 0.01 -0.04 1.67 1.69 2tbdA1 ARG 26 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.57 2tbdA1 ARG 26 HD2 -0.05 0.03 -0.06 -0.04 3.22 3.10 2tbdA1 ARG 26 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 2tbdA1 THR 27 H -0.04 0.20 0.09 -0.55 8.28 7.98 2tbdA1 THR 27 HA -0.03 0.05 0.60 -0.75 4.39 4.26 2tbdA1 THR 27 HB -0.05 -0.01 -0.16 -0.04 4.32 4.05 2tbdA1 THR 27 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 2tbdA1 LEU 28 H -0.10 0.20 0.20 -0.55 8.37 8.13 2tbdA1 LEU 28 HA -0.23 0.17 0.88 -0.75 4.35 4.41 2tbdA1 LEU 28 HB2 -0.68 0.00 0.10 -0.04 1.64 1.02 2tbdA1 LEU 28 HB3 -0.50 0.10 0.18 -0.04 1.64 1.38 2tbdA1 LEU 28 HG -0.16 -0.06 -0.27 -0.04 1.64 1.11 2tbdA1 LEU 28 HD13 -0.23 -0.04 -0.02 -0.04 0.93 0.61 2tbdA1 LEU 28 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.58 2tbdA1 ALA 29 H -0.30 0.15 0.24 -0.55 8.40 7.95 2tbdA1 ALA 29 HA -0.24 0.19 0.86 -0.75 4.34 4.41 2tbdA1 ALA 29 HB3 -0.16 0.09 0.13 -0.04 1.41 1.43 2tbdA1 CYS 30 H -0.65 0.05 0.04 -0.55 8.50 7.39 2tbdA1 CYS 30 HA -0.32 0.18 1.04 -0.75 4.58 4.72 2tbdA1 CYS 30 HB2 -0.27 0.01 -0.02 -0.04 2.97 2.65 2tbdA1 CYS 30 HB3 -0.38 0.09 0.09 -0.04 2.97 2.73 2tbdA1 PHE 31 H -0.59 0.55 0.27 -0.55 8.34 8.01 2tbdA1 PHE 31 HA -0.32 -0.04 0.89 -0.75 4.62 4.39 2tbdA1 PHE 31 HB2 -1.11 0.05 -0.03 -0.04 3.15 2.02 2tbdA1 PHE 31 HB3 -0.15 0.17 0.09 -0.04 3.06 3.12 2tbdA1 PHE 31 HD2 -0.42 0.05 -0.25 -0.04 7.28 6.62 2tbdA1 PHE 31 HE2 -0.11 -0.02 -0.37 -0.04 7.38 6.84 2tbdA1 PHE 31 HZ -0.04 0.36 -0.03 -0.04 7.32 7.57 2tbdA1 ALA 32 H 0.06 0.49 0.01 -0.55 8.40 8.42 2tbdA1 ALA 32 HA 0.29 0.13 0.92 -0.75 4.34 4.92 2tbdA1 ALA 32 HB3 0.52 -0.01 -0.09 -0.04 1.41 1.79 2tbdA1 ILE 33 H 0.43 0.53 0.11 -0.55 8.25 8.77 2tbdA1 ILE 33 HA 0.33 -0.05 0.67 -0.75 4.18 4.38 2tbdA1 ILE 33 HB 0.15 0.14 0.19 -0.04 1.89 2.33 2tbdA1 ILE 33 HG12 0.07 -0.03 -0.01 -0.04 1.49 1.48 2tbdA1 ILE 33 HG13 0.36 -0.03 -0.08 -0.04 1.21 1.42 2tbdA1 ILE 33 HG23 0.08 -0.04 -0.16 -0.04 0.93 0.76 2tbdA1 ILE 33 HD13 -0.56 0.02 -0.05 -0.04 0.88 0.26 2tbdA1 TYR 34 H 0.33 0.25 -0.08 -0.55 8.29 8.25 2tbdA1 TYR 34 HA -0.01 0.17 1.00 -0.75 4.56 4.97 2tbdA1 TYR 34 HB2 -0.83 -0.02 -0.12 -0.04 3.06 2.05 2tbdA1 TYR 34 HB3 -0.08 0.29 0.20 -0.04 2.98 3.34 2tbdA1 TYR 34 HD2 -0.22 0.11 -0.17 -0.04 7.15 6.83 2tbdA1 TYR 34 HE2 0.04 0.03 -0.12 -0.04 6.85 6.76 2tbdA1 THR 35 H 0.18 0.52 0.24 -0.55 8.28 8.67 2tbdA1 THR 35 HA -0.77 0.11 0.51 -0.75 4.39 3.50 2tbdA1 THR 35 HB -0.71 0.11 0.19 -0.04 4.32 3.86 2tbdA1 THR 35 HG23 -0.06 0.01 -0.44 -0.04 1.22 0.69 2tbdA1 THR 36 H -1.08 0.24 0.15 -0.55 8.28 7.04 2tbdA1 THR 36 HA 0.12 0.06 0.45 -0.75 4.39 4.27 2tbdA1 THR 36 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 2tbdA1 THR 36 HG23 -0.12 0.05 0.13 -0.04 1.22 1.24 2tbdA1 LYS 37 H 0.17 0.22 0.26 -0.55 8.42 8.52 2tbdA1 LYS 37 HA 0.09 0.11 0.51 -0.75 4.32 4.27 2tbdA1 LYS 37 HB2 0.06 0.07 0.01 -0.04 1.87 1.97 2tbdA1 LYS 37 HB3 0.11 0.08 0.12 -0.04 1.79 2.05 2tbdA1 LYS 37 HG2 0.10 -0.18 0.25 -0.04 1.46 1.60 2tbdA1 LYS 37 HG3 0.05 0.07 0.04 -0.04 1.46 1.58 2tbdA1 LYS 37 HD2 0.07 0.06 0.02 -0.04 1.69 1.79 2tbdA1 LYS 37 HD3 0.11 0.06 0.09 -0.04 1.68 1.90 2tbdA1 LYS 37 HE2 0.06 0.06 0.04 -0.04 2.99 3.11 2tbdA1 LYS 37 HE3 0.06 -0.05 0.05 -0.04 2.99 3.00 2tbdA1 GLU 38 H 0.05 0.13 -0.01 -0.55 8.60 8.23 2tbdA1 GLU 38 HA -0.00 0.08 0.31 -0.75 4.29 3.92 2tbdA1 GLU 38 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2tbdA1 GLU 38 HB3 -0.04 0.08 -0.01 -0.04 1.99 1.98 2tbdA1 GLU 38 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 2tbdA1 GLU 38 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 2tbdA1 LYS 39 H 0.00 0.03 -0.98 -0.55 8.42 6.93 2tbdA1 LYS 39 HA 0.03 0.12 0.47 -0.75 4.32 4.18 2tbdA1 LYS 39 HB2 -0.08 0.11 -0.02 -0.04 1.87 1.84 2tbdA1 LYS 39 HB3 -0.02 0.01 -0.09 -0.04 1.79 1.65 2tbdA1 LYS 39 HG2 0.35 0.01 -0.06 -0.04 1.46 1.72 2tbdA1 LYS 39 HG3 0.02 -0.08 -0.06 -0.04 1.46 1.29 2tbdA1 LYS 39 HD2 -0.11 -0.12 0.02 -0.04 1.69 1.44 2tbdA1 LYS 39 HD3 0.18 0.33 0.10 -0.04 1.68 2.24 2tbdA1 LYS 39 HE2 -0.46 -0.13 0.03 -0.04 2.99 2.39 2tbdA1 LYS 39 HE3 -0.36 0.06 -0.02 -0.04 2.99 2.62 2tbdA1 ALA 40 H 0.03 0.45 0.01 -0.55 8.40 8.34 2tbdA1 ALA 40 HA 0.04 0.00 0.32 -0.75 4.34 3.95 2tbdA1 ALA 40 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 2tbdA1 ALA 41 H 0.03 0.48 -0.45 -0.55 8.40 7.92 2tbdA1 ALA 41 HA 0.04 0.01 0.39 -0.75 4.34 4.03 2tbdA1 ALA 41 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.39 2tbdA1 LEU 42 H -0.00 0.39 -0.29 -0.55 8.37 7.92 2tbdA1 LEU 42 HA -0.02 0.05 0.48 -0.75 4.35 4.09 2tbdA1 LEU 42 HB2 -0.07 0.14 0.26 -0.04 1.64 1.93 2tbdA1 LEU 42 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.49 2tbdA1 LEU 42 HG -0.11 -0.03 0.02 -0.04 1.64 1.49 2tbdA1 LEU 42 HD13 -0.37 -0.00 -0.01 -0.04 0.93 0.51 2tbdA1 LEU 42 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.73 2tbdA1 LEU 43 H 0.04 0.50 -0.18 -0.55 8.37 8.18 2tbdA1 LEU 43 HA 0.12 0.06 0.58 -0.75 4.35 4.36 2tbdA1 LEU 43 HB2 -0.09 0.05 -0.04 -0.04 1.64 1.53 2tbdA1 LEU 43 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.55 2tbdA1 LEU 43 HG 0.04 0.29 -0.08 -0.04 1.64 1.84 2tbdA1 LEU 43 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 2tbdA1 LEU 43 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 2tbdA1 TYR 44 H 0.11 0.35 -0.40 -0.55 8.29 7.81 2tbdA1 TYR 44 HA -0.08 0.04 0.43 -0.75 4.56 4.20 2tbdA1 TYR 44 HB2 -0.04 0.17 0.09 -0.04 3.06 3.25 2tbdA1 TYR 44 HB3 -0.03 0.04 0.11 -0.04 2.98 3.06 2tbdA1 TYR 44 HD2 -0.03 0.00 -0.33 -0.04 7.15 6.75 2tbdA1 TYR 44 HE2 -0.06 -0.00 -0.18 -0.04 6.85 6.56 2tbdA1 LYS 45 H 0.15 0.41 -0.09 -0.55 8.42 8.33 2tbdA1 LYS 45 HA 0.14 0.07 0.40 -0.75 4.32 4.19 2tbdA1 LYS 45 HB2 0.04 0.10 0.09 -0.04 1.87 2.05 2tbdA1 LYS 45 HB3 0.03 0.00 0.03 -0.04 1.79 1.81 2tbdA1 LYS 45 HG2 0.04 0.00 0.02 -0.04 1.46 1.48 2tbdA1 LYS 45 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2tbdA1 LYS 45 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 2tbdA1 LYS 45 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2tbdA1 LYS 45 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2tbdA1 LYS 45 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2tbdA1 LYS 46 H 0.07 0.06 -0.86 -0.55 8.42 7.13 2tbdA1 LYS 46 HA 0.05 0.16 0.65 -0.75 4.32 4.42 2tbdA1 LYS 46 HB2 0.17 -0.06 0.23 -0.04 1.87 2.16 2tbdA1 LYS 46 HB3 0.18 -0.04 -0.01 -0.04 1.79 1.89 2tbdA1 LYS 46 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.36 2tbdA1 LYS 46 HG3 0.03 0.11 0.02 -0.04 1.46 1.57 2tbdA1 LYS 46 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.55 2tbdA1 LYS 46 HD3 0.03 -0.08 -0.10 -0.04 1.68 1.50 2tbdA1 LYS 46 HE2 -0.14 -0.00 -0.08 -0.04 2.99 2.73 2tbdA1 LYS 46 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 2tbdA1 ILE 47 H 0.04 0.45 0.11 -0.55 8.25 8.31 2tbdA1 ILE 47 HA 0.11 -0.03 0.41 -0.75 4.18 3.91 2tbdA1 ILE 47 HB -0.40 0.24 0.13 -0.04 1.89 1.82 2tbdA1 ILE 47 HG12 -0.96 -0.04 0.01 -0.04 1.49 0.46 2tbdA1 ILE 47 HG13 -0.81 0.04 0.08 -0.04 1.21 0.48 2tbdA1 ILE 47 HG23 -0.15 -0.03 -0.13 -0.04 0.93 0.58 2tbdA1 ILE 47 HD13 -1.65 -0.00 -0.06 -0.04 0.88 -0.87 2tbdA1 MET 48 H -0.04 0.36 -0.56 -0.55 8.47 7.69 2tbdA1 MET 48 HA -0.05 -0.06 0.29 -0.75 4.52 3.95 2tbdA1 MET 48 HB2 0.05 0.25 0.13 -0.04 2.15 2.54 2tbdA1 MET 48 HB3 0.05 0.07 -0.11 -0.04 2.03 2.00 2tbdA1 MET 48 HG2 0.07 -0.01 -0.06 -0.04 2.63 2.59 2tbdA1 MET 48 HG3 0.03 -0.02 -0.05 -0.04 2.56 2.48 2tbdA1 MET 48 HE3 0.26 -0.00 -0.04 -0.04 2.10 2.27 2tbdA1 GLU 49 H 0.02 0.38 -0.75 -0.55 8.60 7.71 2tbdA1 GLU 49 HA 0.01 0.16 0.95 -0.75 4.29 4.66 2tbdA1 GLU 49 HB2 0.01 0.05 -0.05 -0.04 2.09 2.06 2tbdA1 GLU 49 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.89 2tbdA1 GLU 49 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.29 2tbdA1 GLU 49 HG3 -0.00 0.02 0.12 -0.04 2.34 2.45 2tbdA1 LYS 50 H 0.03 0.18 0.12 -0.55 8.42 8.19 2tbdA1 LYS 50 HA -0.17 0.12 0.57 -0.75 4.32 4.08 2tbdA1 LYS 50 HB2 0.08 0.05 0.01 -0.04 1.87 1.97 2tbdA1 LYS 50 HB3 0.10 -0.05 0.03 -0.04 1.79 1.82 2tbdA1 LYS 50 HG2 -0.82 -0.00 -0.02 -0.04 1.46 0.58 2tbdA1 LYS 50 HG3 -0.19 0.02 0.05 -0.04 1.46 1.30 2tbdA1 LYS 50 HD2 0.70 -0.04 -0.07 -0.04 1.69 2.24 2tbdA1 LYS 50 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.65 2tbdA1 LYS 50 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2tbdA1 LYS 50 HE3 0.28 -0.01 -0.12 -0.04 2.99 3.10 2tbdA1 TYR 51 H 0.11 0.41 -0.05 -0.55 8.29 8.22 2tbdA1 TYR 51 HA 0.17 0.20 0.75 -0.75 4.56 4.92 2tbdA1 TYR 51 HB2 0.01 -0.00 -0.05 -0.04 3.06 2.97 2tbdA1 TYR 51 HB3 0.04 -0.00 0.08 -0.04 2.98 3.06 2tbdA1 TYR 51 HD2 -0.32 -0.02 -0.11 -0.04 7.15 6.66 2tbdA1 TYR 51 HE2 -0.20 -0.04 -0.12 -0.04 6.85 6.45 2tbdA1 SER 52 H 0.06 0.10 -0.36 -0.55 8.46 7.71 2tbdA1 SER 52 HA 0.05 0.20 0.29 -0.75 4.49 4.27 2tbdA1 SER 52 HB2 0.09 -0.06 -0.44 -0.04 3.95 3.50 2tbdA1 SER 52 HB3 0.07 -0.02 0.17 -0.04 3.93 4.12 2tbdA1 VAL 53 H 0.08 0.04 -0.40 -0.55 8.24 7.42 2tbdA1 VAL 53 HA 0.11 0.42 0.22 -0.75 4.13 4.12 2tbdA1 VAL 53 HB -0.01 -0.14 -0.16 -0.04 2.12 1.76 2tbdA1 VAL 53 HG13 0.01 0.05 -0.23 -0.04 0.97 0.76 2tbdA1 VAL 53 HG23 -0.08 -0.02 -0.08 -0.04 0.95 0.73 2tbdA1 THR 54 H 0.07 0.13 -0.34 -0.55 8.28 7.59 2tbdA1 THR 54 HA 0.06 0.16 0.38 -0.75 4.39 4.24 2tbdA1 THR 54 HB 0.13 -0.10 -0.05 -0.04 4.32 4.25 2tbdA1 THR 54 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 2tbdA1 PHE 55 H 0.08 -0.05 -0.69 -0.55 8.34 7.12 2tbdA1 PHE 55 HA 0.01 0.06 0.29 -0.75 4.62 4.23 2tbdA1 PHE 55 HB2 0.01 0.31 0.17 -0.04 3.15 3.61 2tbdA1 PHE 55 HB3 0.03 -0.17 -0.29 -0.04 3.06 2.59 2tbdA1 PHE 55 HD2 0.00 0.00 -0.16 -0.04 7.28 7.09 2tbdA1 PHE 55 HE2 0.10 0.02 -0.14 -0.04 7.38 7.32 2tbdA1 PHE 55 HZ -0.06 0.09 -0.11 -0.04 7.32 7.20 2tbdA1 ILE 56 H -0.50 0.14 0.12 -0.55 8.25 7.47 2tbdA1 ILE 56 HA -0.42 0.43 1.04 -0.75 4.18 4.48 2tbdA1 ILE 56 HB -0.36 -0.04 -0.02 -0.04 1.89 1.43 2tbdA1 ILE 56 HG12 -0.69 -0.11 -0.35 -0.04 1.49 0.30 2tbdA1 ILE 56 HG13 -0.27 0.33 -0.01 -0.04 1.21 1.22 2tbdA1 ILE 56 HG23 -0.89 -0.02 0.09 -0.04 0.93 0.07 2tbdA1 ILE 56 HD13 -1.01 -0.01 -0.06 -0.04 0.88 -0.24 2tbdA1 SER 57 H -0.12 0.40 0.24 -0.55 8.46 8.44 2tbdA1 SER 57 HA 0.03 0.19 1.09 -0.75 4.49 5.05 2tbdA1 SER 57 HB2 0.09 -0.13 -0.08 -0.04 3.95 3.79 2tbdA1 SER 57 HB3 0.68 -0.06 0.11 -0.04 3.93 4.61 2tbdA1 ARG 58 H 0.03 0.30 0.16 -0.55 8.46 8.40 2tbdA1 ARG 58 HA 0.12 0.12 0.72 -0.75 4.34 4.55 2tbdA1 ARG 58 HB2 0.01 -0.05 0.16 -0.04 1.90 1.98 2tbdA1 ARG 58 HB3 0.05 0.03 -0.02 -0.04 1.80 1.81 2tbdA1 ARG 58 HG2 0.17 -0.00 -0.13 -0.04 1.67 1.67 2tbdA1 ARG 58 HG3 0.26 0.02 -0.13 -0.04 1.67 1.78 2tbdA1 ARG 58 HD2 0.08 -0.05 -0.17 -0.04 3.22 3.04 2tbdA1 ARG 58 HD3 0.08 0.04 -0.33 -0.04 3.22 2.97 2tbdA1 HIS 59 H 0.19 0.40 0.29 -0.55 8.41 8.75 2tbdA1 HIS 59 HA 0.05 0.03 0.96 -0.75 4.63 4.92 2tbdA1 HIS 59 HB2 -0.06 -0.10 0.12 -0.04 3.26 3.18 2tbdA1 HIS 59 HB3 -0.02 0.36 0.16 -0.04 3.20 3.66 2tbdA1 HIS 59 HD2 0.13 0.18 0.13 -0.04 6.97 7.37 2tbdA1 HIS 59 HE1 0.02 -0.01 -0.11 -0.04 7.75 7.60 2tbdA1 ASN 60 H 0.16 0.58 0.10 -0.55 8.53 8.82 2tbdA1 ASN 60 HA 0.08 0.09 0.92 -0.75 4.76 5.10 2tbdA1 ASN 60 HB2 0.08 -0.02 -0.01 -0.04 2.88 2.90 2tbdA1 ASN 60 HB3 0.08 0.09 -0.10 -0.04 2.79 2.81 2tbdA1 ASN 60 HD21 0.06 -0.06 -0.15 -0.04 7.03 6.84 2tbdA1 ASN 60 HD22 0.07 0.03 -0.10 -0.04 7.74 7.70 2tbdA1 SER 61 H 0.01 0.36 0.12 -0.55 8.46 8.41 2tbdA1 SER 61 HA 0.22 0.28 0.93 -0.75 4.49 5.17 2tbdA1 SER 61 HB2 -1.14 -0.10 0.17 -0.04 3.95 2.84 2tbdA1 SER 61 HB3 -0.33 0.06 0.00 -0.04 3.93 3.62 2tbdA1 TYR 62 H -0.39 -0.09 0.19 -0.55 8.29 7.45 2tbdA1 TYR 62 HA -0.00 0.29 0.95 -0.75 4.56 5.05 2tbdA1 TYR 62 HB2 -0.00 -0.03 0.03 -0.04 3.06 3.02 2tbdA1 TYR 62 HB3 -0.02 0.06 0.08 -0.04 2.98 3.05 2tbdA1 TYR 62 HD2 -0.01 0.23 -0.31 -0.04 7.15 7.02 2tbdA1 TYR 62 HE2 -0.20 0.04 -0.05 -0.04 6.85 6.61 2tbdA1 ASN 63 H -0.02 -0.14 0.23 -0.55 8.53 8.06 2tbdA1 ASN 63 HA -0.10 0.27 0.98 -0.75 4.76 5.16 2tbdA1 ASN 63 HB2 -0.56 -0.06 0.08 -0.04 2.88 2.30 2tbdA1 ASN 63 HB3 -0.36 0.04 0.06 -0.04 2.79 2.49 2tbdA1 ASN 63 HD21 0.04 -0.02 -0.05 -0.04 7.03 6.96 2tbdA1 ASN 63 HD22 -0.05 0.00 -0.03 -0.04 7.74 7.63 2tbdA1 HIS 64 H 0.04 -0.07 0.15 -0.55 8.41 8.00 2tbdA1 HIS 64 HA 0.15 0.18 0.91 -0.75 4.63 5.12 2tbdA1 HIS 64 HB2 0.46 0.05 -0.13 -0.04 3.26 3.61 2tbdA1 HIS 64 HB3 0.26 0.05 -0.21 -0.04 3.20 3.26 2tbdA1 HIS 64 HD2 0.21 -0.04 0.03 -0.04 6.97 7.12 2tbdA1 HIS 64 HE1 -0.55 0.06 0.01 -0.04 7.75 7.23 2tbdA1 ASN 65 H 0.30 0.30 0.14 -0.55 8.53 8.72 2tbdA1 ASN 65 HA 0.12 0.18 1.03 -0.75 4.76 5.34 2tbdA1 ASN 65 HB2 0.13 -0.08 0.03 -0.04 2.88 2.92 2tbdA1 ASN 65 HB3 0.11 0.19 0.11 -0.04 2.79 3.16 2tbdA1 ASN 65 HD21 0.07 0.03 -0.06 -0.04 7.03 7.03 2tbdA1 ASN 65 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.74 2tbdA1 ILE 66 H 0.11 0.42 0.15 -0.55 8.25 8.38 2tbdA1 ILE 66 HA 0.19 0.22 1.12 -0.75 4.18 4.96 2tbdA1 ILE 66 HB -0.06 -0.03 0.13 -0.04 1.89 1.90 2tbdA1 ILE 66 HG12 -0.55 0.00 -0.10 -0.04 1.49 0.80 2tbdA1 ILE 66 HG13 -0.38 0.04 -0.08 -0.04 1.21 0.75 2tbdA1 ILE 66 HG23 0.14 0.03 -0.24 -0.04 0.93 0.82 2tbdA1 ILE 66 HD13 -0.28 0.00 -0.37 -0.04 0.88 0.19 2tbdA1 LEU 67 H 0.19 0.21 0.07 -0.55 8.37 8.30 2tbdA1 LEU 67 HA 0.20 0.11 0.63 -0.75 4.35 4.53 2tbdA1 LEU 67 HB2 0.11 -0.09 0.07 -0.04 1.64 1.68 2tbdA1 LEU 67 HB3 0.09 -0.06 0.17 -0.04 1.64 1.79 2tbdA1 LEU 67 HG 0.04 0.17 -0.38 -0.04 1.64 1.43 2tbdA1 LEU 67 HD13 0.13 -0.03 -0.14 -0.04 0.93 0.85 2tbdA1 LEU 67 HD23 -0.25 -0.02 -0.19 -0.04 0.89 0.40 2tbdA1 PHE 68 H 0.42 0.64 0.46 -0.55 8.34 9.30 2tbdA1 PHE 68 HA 0.20 0.04 0.69 -0.75 4.62 4.80 2tbdA1 PHE 68 HB2 0.34 0.15 0.24 -0.04 3.15 3.84 2tbdA1 PHE 68 HB3 0.26 -0.14 0.11 -0.04 3.06 3.25 2tbdA1 PHE 68 HD2 0.30 -0.04 -0.02 -0.04 7.28 7.48 2tbdA1 PHE 68 HE2 -0.05 -0.03 -0.09 -0.04 7.38 7.17 2tbdA1 PHE 68 HZ -0.19 -0.01 -0.04 -0.04 7.32 7.04 2tbdA1 PHE 69 H -0.46 0.48 0.33 -0.55 8.34 8.13 2tbdA1 PHE 69 HA -0.24 0.32 0.80 -0.75 4.62 4.75 2tbdA1 PHE 69 HB2 -0.26 -0.02 0.02 -0.04 3.15 2.85 2tbdA1 PHE 69 HB3 -0.23 0.05 -0.37 -0.04 3.06 2.46 2tbdA1 PHE 69 HD2 -0.20 0.10 -0.12 -0.04 7.28 7.02 2tbdA1 PHE 69 HE2 -0.49 -0.04 -0.16 -0.04 7.38 6.65 2tbdA1 PHE 69 HZ -0.64 -0.03 -0.12 -0.04 7.32 6.49 2tbdA1 LEU 70 H -0.05 0.28 0.21 -0.55 8.37 8.26 2tbdA1 LEU 70 HA -0.28 0.08 0.90 -0.75 4.35 4.30 2tbdA1 LEU 70 HB2 0.08 -0.00 0.09 -0.04 1.64 1.77 2tbdA1 LEU 70 HB3 0.05 0.03 0.12 -0.04 1.64 1.80 2tbdA1 LEU 70 HG -0.11 0.16 0.16 -0.04 1.64 1.81 2tbdA1 LEU 70 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.59 2tbdA1 LEU 70 HD23 0.22 0.01 -0.04 -0.04 0.89 1.04 2tbdA1 THR 71 H 0.01 0.36 0.35 -0.55 8.28 8.44 2tbdA1 THR 71 HA 0.14 0.18 0.54 -0.75 4.39 4.50 2tbdA1 THR 71 HB 0.32 0.02 -0.07 -0.04 4.32 4.54 2tbdA1 THR 71 HG23 -0.09 -0.03 -0.19 -0.04 1.22 0.88 2tbdA1 PRO 72 HA 0.07 0.04 0.53 -0.51 4.44 4.58 2tbdA1 PRO 72 HB2 0.16 -0.04 0.12 -0.04 2.28 2.48 2tbdA1 PRO 72 HB3 0.10 0.03 0.10 -0.04 2.02 2.21 2tbdA1 PRO 72 HG2 0.39 -0.13 0.08 -0.04 2.03 2.34 2tbdA1 PRO 72 HG3 0.16 0.10 0.04 -0.04 2.03 2.28 2tbdA1 PRO 72 HD2 0.33 0.07 0.19 -0.04 3.68 4.23 2tbdA1 PRO 72 HD3 0.17 0.28 0.12 -0.04 3.65 4.18 2tbdA1 HIS 73 H 0.49 0.07 0.08 -0.55 8.41 8.50 2tbdA1 HIS 73 HA 0.07 0.00 0.31 -0.75 4.63 4.27 2tbdA1 HIS 73 HB2 0.16 -0.02 0.13 -0.04 3.26 3.49 2tbdA1 HIS 73 HB3 0.10 -0.01 0.12 -0.04 3.20 3.37 2tbdA1 HIS 73 HD2 0.18 -0.01 0.04 -0.04 6.97 7.13 2tbdA1 HIS 73 HE1 -0.16 -0.05 -0.12 -0.04 7.75 7.38 2tbdA1 ARG 74 H 0.12 0.05 0.14 -0.55 8.46 8.21 2tbdA1 ARG 74 HA -0.52 0.25 0.70 -0.75 4.34 4.01 2tbdA1 ARG 74 HB2 -0.01 -0.06 0.04 -0.04 1.90 1.83 2tbdA1 ARG 74 HB3 -0.11 -0.04 -0.09 -0.04 1.80 1.52 2tbdA1 ARG 74 HG2 -0.10 0.18 -0.24 -0.04 1.67 1.48 2tbdA1 ARG 74 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.55 2tbdA1 ARG 74 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.07 2tbdA1 ARG 74 HD3 -0.10 0.06 -0.07 -0.04 3.22 3.07 2tbdA1 HIS 75 H -0.43 0.42 0.00 -0.55 8.41 7.86 2tbdA1 HIS 75 HA 0.09 0.06 0.64 -0.75 4.63 4.66 2tbdA1 HIS 75 HB2 0.04 -0.06 -0.16 -0.04 3.26 3.04 2tbdA1 HIS 75 HB3 0.14 0.01 -0.00 -0.04 3.20 3.30 2tbdA1 HIS 75 HD2 -0.34 -0.06 -0.16 -0.04 6.97 6.36 2tbdA1 HIS 75 HE1 -1.85 -0.04 -0.52 -0.04 7.75 5.29 2tbdA1 ARG 76 H 0.13 0.15 0.14 -0.55 8.46 8.32 2tbdA1 ARG 76 HA 0.06 0.17 0.63 -0.75 4.34 4.45 2tbdA1 ARG 76 HB2 0.03 0.08 0.11 -0.04 1.90 2.07 2tbdA1 ARG 76 HB3 0.01 -0.19 0.06 -0.04 1.80 1.64 2tbdA1 ARG 76 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.54 2tbdA1 ARG 76 HG3 0.00 0.23 -0.10 -0.04 1.67 1.77 2tbdA1 ARG 76 HD2 -0.02 0.00 -0.21 -0.04 3.22 2.96 2tbdA1 ARG 76 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.07 2tbdA1 VAL 77 H 0.08 0.26 0.20 -0.55 8.24 8.23 2tbdA1 VAL 77 HA 0.39 0.07 0.29 -0.75 4.13 4.13 2tbdA1 VAL 77 HB 0.06 0.04 0.11 -0.04 2.12 2.29 2tbdA1 VAL 77 HG13 0.12 0.02 -0.07 -0.04 0.97 0.99 2tbdA1 VAL 77 HG23 0.04 -0.00 0.04 -0.04 0.95 0.98 2tbdA1 SER 78 H 0.02 -0.03 -0.65 -0.55 8.46 7.26 2tbdA1 SER 78 HA 0.00 0.15 0.47 -0.75 4.49 4.36 2tbdA1 SER 78 HB2 -0.35 0.14 0.11 -0.04 3.95 3.81 2tbdA1 SER 78 HB3 -0.12 -0.09 0.06 -0.04 3.93 3.73 2tbdA1 ALA 79 H 0.04 0.19 -0.16 -0.55 8.40 7.93 2tbdA1 ALA 79 HA 0.04 0.11 0.47 -0.75 4.34 4.20 2tbdA1 ALA 79 HB3 0.09 0.00 0.09 -0.04 1.41 1.54 2tbdA1 ILE 80 H 0.02 0.39 -0.09 -0.55 8.25 8.03 2tbdA1 ILE 80 HA -0.12 0.05 0.27 -0.75 4.18 3.63 2tbdA1 ILE 80 HB -0.26 0.01 -0.09 -0.04 1.89 1.52 2tbdA1 ILE 80 HG12 -0.22 -0.06 -0.10 -0.04 1.49 1.07 2tbdA1 ILE 80 HG13 -1.63 0.08 -0.18 -0.04 1.21 -0.57 2tbdA1 ILE 80 HG23 -0.55 -0.00 -0.14 -0.04 0.93 0.19 2tbdA1 ILE 80 HD13 -1.11 0.01 -0.12 -0.04 0.88 -0.38 2tbdA1 ASN 81 H 0.05 0.25 -0.87 -0.55 8.53 7.42 2tbdA1 ASN 81 HA 0.09 -0.05 0.30 -0.75 4.76 4.34 2tbdA1 ASN 81 HB2 0.11 0.10 0.13 -0.04 2.88 3.18 2tbdA1 ASN 81 HB3 0.08 0.15 0.17 -0.04 2.79 3.15 2tbdA1 ASN 81 HD21 0.14 0.04 -0.03 -0.04 7.03 7.14 2tbdA1 ASN 81 HD22 0.12 -0.04 -0.08 -0.04 7.74 7.71 2tbdA1 ASN 82 H 0.06 0.47 -0.23 -0.55 8.53 8.28 2tbdA1 ASN 82 HA 0.05 -0.01 0.36 -0.75 4.76 4.40 2tbdA1 ASN 82 HB2 0.04 0.08 0.20 -0.04 2.88 3.16 2tbdA1 ASN 82 HB3 0.05 0.03 0.01 -0.04 2.79 2.84 2tbdA1 ASN 82 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.00 2tbdA1 ASN 82 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.69 2tbdA1 TYR 83 H 0.15 0.32 -0.65 -0.55 8.29 7.55 2tbdA1 TYR 83 HA 0.00 0.04 0.40 -0.75 4.56 4.25 2tbdA1 TYR 83 HB2 0.03 -0.02 0.06 -0.04 3.06 3.08 2tbdA1 TYR 83 HB3 -0.09 0.19 0.21 -0.04 2.98 3.25 2tbdA1 TYR 83 HD2 0.07 0.04 -0.36 -0.04 7.15 6.86 2tbdA1 TYR 83 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 2tbdA1 ALA 84 H 0.22 0.43 0.03 -0.55 8.40 8.54 2tbdA1 ALA 84 HA 0.20 0.00 0.28 -0.75 4.34 4.07 2tbdA1 ALA 84 HB3 0.08 -0.00 0.02 -0.04 1.41 1.47 2tbdA1 GLN 85 H 0.06 0.36 -0.85 -0.55 8.47 7.48 2tbdA1 GLN 85 HA -0.02 0.03 0.43 -0.75 4.36 4.04 2tbdA1 GLN 85 HB2 0.03 0.09 0.11 -0.04 2.15 2.33 2tbdA1 GLN 85 HB3 0.00 -0.05 -0.05 -0.04 2.02 1.88 2tbdA1 GLN 85 HG2 0.05 0.01 -0.08 -0.04 2.40 2.34 2tbdA1 GLN 85 HG3 0.05 -0.06 -0.11 -0.04 2.39 2.23 2tbdA1 GLN 85 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 2tbdA1 GLN 85 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2tbdA1 LYS 86 H -0.04 0.58 -0.06 -0.55 8.42 8.34 2tbdA1 LYS 86 HA -0.05 -0.02 0.38 -0.75 4.32 3.88 2tbdA1 LYS 86 HB2 -0.19 0.17 0.17 -0.04 1.87 1.98 2tbdA1 LYS 86 HB3 -0.10 -0.09 0.07 -0.04 1.79 1.63 2tbdA1 LYS 86 HG2 -0.04 0.02 0.10 -0.04 1.46 1.50 2tbdA1 LYS 86 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.34 2tbdA1 LYS 86 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 2tbdA1 LYS 86 HD3 -0.05 -0.02 0.07 -0.04 1.68 1.64 2tbdA1 LYS 86 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2tbdA1 LYS 86 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2tbdA1 LEU 87 H -0.04 0.23 -1.10 -0.55 8.37 6.92 2tbdA1 LEU 87 HA 0.29 0.12 0.77 -0.75 4.35 4.79 2tbdA1 LEU 87 HB2 0.11 0.04 0.09 -0.04 1.64 1.84 2tbdA1 LEU 87 HB3 0.38 -0.08 0.07 -0.04 1.64 1.98 2tbdA1 LEU 87 HG -0.07 -0.03 -0.47 -0.04 1.64 1.03 2tbdA1 LEU 87 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.64 2tbdA1 LEU 87 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 2tbdA1 CYS 88 H -0.24 0.36 -0.43 -0.55 8.50 7.65 2tbdA1 CYS 88 HA -0.59 0.17 0.84 -0.75 4.58 4.24 2tbdA1 CYS 88 HB2 -0.20 -0.06 0.19 -0.04 2.97 2.86 2tbdA1 CYS 88 HB3 -0.16 0.06 0.00 -0.04 2.97 2.83 2tbdA1 THR 89 H -1.47 0.17 -0.21 -0.55 8.28 6.21 2tbdA1 THR 89 HA -0.22 0.24 0.89 -0.75 4.39 4.54 2tbdA1 THR 89 HB -0.04 0.00 0.15 -0.04 4.32 4.40 2tbdA1 THR 89 HG23 -0.09 0.03 -0.19 -0.04 1.22 0.93 2tbdA1 PHE 90 H -1.00 0.12 -0.16 -0.55 8.34 6.75 2tbdA1 PHE 90 HA -0.02 0.17 0.61 -0.75 4.62 4.62 2tbdA1 PHE 90 HB2 -0.04 -0.04 0.10 -0.04 3.15 3.13 2tbdA1 PHE 90 HB3 -0.03 0.08 0.02 -0.04 3.06 3.09 2tbdA1 PHE 90 HD2 -0.06 0.05 -0.32 -0.04 7.28 6.92 2tbdA1 PHE 90 HE2 -0.07 0.07 -0.05 -0.04 7.38 7.29 2tbdA1 PHE 90 HZ -0.07 -0.01 -0.01 -0.04 7.32 7.19 2tbdA1 SER 91 H -0.26 0.18 0.02 -0.55 8.46 7.86 2tbdA1 SER 91 HA 0.01 0.03 0.30 -0.75 4.49 4.07 2tbdA1 SER 91 HB2 0.05 0.01 -0.48 -0.04 3.95 3.48 2tbdA1 SER 91 HB3 -0.20 -0.01 0.12 -0.04 3.93 3.80 2tbdA1 PHE 92 H 0.18 0.04 0.17 -0.55 8.34 8.17 2tbdA1 PHE 92 HA -0.11 0.14 0.52 -0.75 4.62 4.42 2tbdA1 PHE 92 HB2 -0.10 0.08 0.13 -0.04 3.15 3.22 2tbdA1 PHE 92 HB3 -0.10 -0.02 0.14 -0.04 3.06 3.04 2tbdA1 PHE 92 HD2 -0.24 0.04 -0.05 -0.04 7.28 6.99 2tbdA1 PHE 92 HE2 -1.41 0.07 -0.06 -0.04 7.38 5.94 2tbdA1 PHE 92 HZ -0.69 -0.04 -0.24 -0.04 7.32 6.32 2tbdA1 LEU 93 H 0.06 0.23 0.19 -0.55 8.37 8.30 2tbdA1 LEU 93 HA -0.44 0.03 0.77 -0.75 4.35 3.95 2tbdA1 LEU 93 HB2 -0.23 0.13 -0.15 -0.04 1.64 1.35 2tbdA1 LEU 93 HB3 -0.09 -0.01 0.09 -0.04 1.64 1.59 2tbdA1 LEU 93 HG -0.06 -0.18 -0.06 -0.04 1.64 1.30 2tbdA1 LEU 93 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 2tbdA1 LEU 93 HD23 0.00 -0.04 -0.27 -0.04 0.89 0.54 2tbdA1 ILE 94 H -0.09 0.28 0.07 -0.55 8.25 7.96 2tbdA1 ILE 94 HA 0.17 0.20 0.85 -0.75 4.18 4.65 2tbdA1 ILE 94 HB 0.04 0.16 0.22 -0.04 1.89 2.27 2tbdA1 ILE 94 HG12 0.17 0.07 -0.24 -0.04 1.49 1.45 2tbdA1 ILE 94 HG13 0.29 -0.24 -0.74 -0.04 1.21 0.48 2tbdA1 ILE 94 HG23 0.45 0.00 -0.14 -0.04 0.93 1.20 2tbdA1 ILE 94 HD13 -0.29 -0.04 -0.21 -0.04 0.88 0.30 2tbdA1 CYS 95 H 0.13 0.19 -0.07 -0.55 8.50 8.20 2tbdA1 CYS 95 HA 0.29 -0.08 0.74 -0.75 4.58 4.78 2tbdA1 CYS 95 HB2 0.12 -0.03 0.05 -0.04 2.97 3.06 2tbdA1 CYS 95 HB3 0.12 0.05 0.06 -0.04 2.97 3.16 2tbdA1 LYS 96 H 0.25 0.39 0.20 -0.55 8.42 8.70 2tbdA1 LYS 96 HA 0.04 0.18 0.77 -0.75 4.32 4.55 2tbdA1 LYS 96 HB2 -0.44 0.10 -0.05 -0.04 1.87 1.44 2tbdA1 LYS 96 HB3 -0.43 0.03 0.13 -0.04 1.79 1.48 2tbdA1 LYS 96 HG2 -0.20 -0.21 0.15 -0.04 1.46 1.16 2tbdA1 LYS 96 HG3 -0.01 0.20 0.12 -0.04 1.46 1.72 2tbdA1 LYS 96 HD2 0.06 0.03 0.00 -0.04 1.69 1.74 2tbdA1 LYS 96 HD3 -0.10 0.07 -0.12 -0.04 1.68 1.49 2tbdA1 LYS 96 HE2 -0.25 -0.08 0.00 -0.04 2.99 2.62 2tbdA1 LYS 96 HE3 -0.85 0.02 0.02 -0.04 2.99 2.14 2tbdA1 GLY 97 H -0.13 0.05 0.19 -0.55 8.43 7.99 2tbdA1 GLY 97 HA2 -0.16 0.20 0.98 -0.51 4.01 4.51 2tbdA1 GLY 97 HA3 -0.22 0.02 0.37 -0.51 4.01 3.68 2tbdA1 VAL 98 H -0.50 0.53 0.25 -0.55 8.24 7.96 2tbdA1 VAL 98 HA -0.21 0.03 0.69 -0.75 4.13 3.88 2tbdA1 VAL 98 HB -0.32 0.01 -0.34 -0.04 2.12 1.42 2tbdA1 VAL 98 HG13 -0.10 -0.02 -0.37 -0.04 0.97 0.44 2tbdA1 VAL 98 HG23 -0.02 0.06 -0.31 -0.04 0.95 0.65 2tbdA1 ASN 99 H -0.13 0.17 -0.10 -0.55 8.53 7.92 2tbdA1 ASN 99 HA -0.16 0.16 0.73 -0.75 4.76 4.73 2tbdA1 ASN 99 HB2 -0.04 0.03 -0.01 -0.04 2.88 2.82 2tbdA1 ASN 99 HB3 -0.06 0.03 0.01 -0.04 2.79 2.74 2tbdA1 ASN 99 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 2tbdA1 ASN 99 HD22 -0.04 -0.03 0.00 -0.04 7.74 7.63 2tbdA1 LYS 100 H -0.09 0.11 -0.07 -0.55 8.42 7.81 2tbdA1 LYS 100 HA -0.08 0.22 0.88 -0.75 4.32 4.60 2tbdA1 LYS 100 HB2 -0.06 -0.04 0.19 -0.04 1.87 1.91 2tbdA1 LYS 100 HB3 0.00 0.03 0.04 -0.04 1.79 1.83 2tbdA1 LYS 100 HG2 0.00 0.02 -0.32 -0.04 1.46 1.13 2tbdA1 LYS 100 HG3 0.07 -0.01 0.00 -0.04 1.46 1.48 2tbdA1 LYS 100 HD2 0.11 0.07 0.01 -0.04 1.69 1.84 2tbdA1 LYS 100 HD3 0.12 -0.02 -0.00 -0.04 1.68 1.74 2tbdA1 LYS 100 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 2tbdA1 LYS 100 HE3 0.04 0.02 -0.03 -0.04 2.99 2.97 2tbdA1 GLU 101 H -0.19 0.29 -0.07 -0.55 8.60 8.09 2tbdA1 GLU 101 HA -0.11 0.07 0.28 -0.75 4.29 3.77 2tbdA1 GLU 101 HB2 -0.70 0.02 -0.02 -0.04 2.09 1.35 2tbdA1 GLU 101 HB3 -0.33 0.07 0.03 -0.04 1.99 1.72 2tbdA1 GLU 101 HG2 -0.34 -0.14 0.20 -0.04 2.34 2.02 2tbdA1 GLU 101 HG3 -1.13 0.04 0.09 -0.04 2.34 1.30 2tbdA1 TYR 102 H -0.46 0.11 0.00 -0.55 8.29 7.39 2tbdA1 TYR 102 HA -0.25 0.00 0.29 -0.75 4.56 3.85 2tbdA1 TYR 102 HB2 -0.15 -0.01 0.13 -0.04 3.06 2.99 2tbdA1 TYR 102 HB3 -0.07 -0.04 0.06 -0.04 2.98 2.89 2tbdA1 TYR 102 HD2 0.21 -0.03 -0.09 -0.04 7.15 7.19 2tbdA1 TYR 102 HE2 0.10 0.03 -0.03 -0.04 6.85 6.91 2tbdA1 LEU 103 H 0.07 0.04 -0.27 -0.55 8.37 7.67 2tbdA1 LEU 103 HA 0.08 0.04 0.34 -0.75 4.35 4.06 2tbdA1 LEU 103 HB2 0.05 -0.07 0.07 -0.04 1.64 1.65 2tbdA1 LEU 103 HB3 -0.02 0.07 0.01 -0.04 1.64 1.66 2tbdA1 LEU 103 HG 0.26 0.04 -0.00 -0.04 1.64 1.90 2tbdA1 LEU 103 HD13 0.42 0.00 -0.00 -0.04 0.93 1.31 2tbdA1 LEU 103 HD23 0.19 -0.01 -0.01 -0.04 0.89 1.02 2tbdA1 MET 104 H -0.57 0.42 -0.08 -0.55 8.47 7.70 2tbdA1 MET 104 HA -1.76 0.00 0.40 -0.75 4.52 2.41 2tbdA1 MET 104 HB2 -0.50 0.07 0.20 -0.04 2.15 1.88 2tbdA1 MET 104 HB3 -0.07 -0.04 0.26 -0.04 2.03 2.14 2tbdA1 MET 104 HG2 0.17 -0.05 -0.05 -0.04 2.63 2.66 2tbdA1 MET 104 HG3 -0.80 -0.01 -0.22 -0.04 2.56 1.49 2tbdA1 MET 104 HE3 -0.09 -0.01 -0.09 -0.04 2.10 1.87 2tbdA1 TYR 105 H -0.26 0.30 0.04 -0.55 8.29 7.83 2tbdA1 TYR 105 HA -0.87 -0.01 0.32 -0.75 4.56 3.24 2tbdA1 TYR 105 HB2 -0.12 -0.06 0.08 -0.04 3.06 2.92 2tbdA1 TYR 105 HB3 -0.26 0.08 0.01 -0.04 2.98 2.76 2tbdA1 TYR 105 HD2 -0.06 0.06 -0.12 -0.04 7.15 7.00 2tbdA1 TYR 105 HE2 0.38 0.09 -0.07 -0.04 6.85 7.21 2tbdA1 SER 106 H -0.27 0.39 -0.91 -0.55 8.46 7.13 2tbdA1 SER 106 HA -0.23 -0.05 0.47 -0.75 4.49 3.92 2tbdA1 SER 106 HB2 -0.07 -0.12 0.06 -0.04 3.95 3.78 2tbdA1 SER 106 HB3 -0.15 0.18 0.16 -0.04 3.93 4.08 2tbdA1 ALA 107 H -0.04 0.60 0.25 -0.55 8.40 8.66 2tbdA1 ALA 107 HA 0.07 0.03 0.46 -0.75 4.34 4.15 2tbdA1 ALA 107 HB3 0.35 -0.02 0.08 -0.04 1.41 1.77 2tbdA1 LEU 108 H -0.35 0.31 -0.59 -0.55 8.37 7.19 2tbdA1 LEU 108 HA -0.31 0.01 0.44 -0.75 4.35 3.73 2tbdA1 LEU 108 HB2 -0.91 0.02 0.06 -0.04 1.64 0.77 2tbdA1 LEU 108 HB3 -1.05 -0.05 -0.05 -0.04 1.64 0.45 2tbdA1 LEU 108 HG -0.57 0.06 -0.17 -0.04 1.64 0.92 2tbdA1 LEU 108 HD13 -0.79 -0.04 -0.09 -0.04 0.93 -0.03 2tbdA1 LEU 108 HD23 -0.95 -0.01 -0.08 -0.04 0.89 -0.19 2tbdA1 THR 109 H -0.48 0.39 -0.15 -0.55 8.28 7.49 2tbdA1 THR 109 HA -0.09 0.00 0.41 -0.75 4.39 3.95 2tbdA1 THR 109 HB -0.10 -0.10 0.02 -0.04 4.32 4.10 2tbdA1 THR 109 HG23 -0.95 -0.02 -0.01 -0.04 1.22 0.20 2tbdA1 ARG 110 H -0.08 0.29 -0.16 -0.55 8.46 7.96 2tbdA1 ARG 110 HA 0.00 -0.01 0.70 -0.75 4.34 4.27 2tbdA1 ARG 110 HB2 -0.01 0.03 0.11 -0.04 1.90 2.00 2tbdA1 ARG 110 HB3 0.02 0.10 0.04 -0.04 1.80 1.91 2tbdA1 ARG 110 HG2 0.00 -0.05 0.08 -0.04 1.67 1.66 2tbdA1 ARG 110 HG3 0.00 -0.03 0.04 -0.04 1.67 1.65 2tbdA1 ARG 110 HD2 0.02 0.01 -0.01 -0.04 3.22 3.21 2tbdA1 ARG 110 HD3 0.01 -0.05 0.00 -0.04 3.22 3.15 2tbdA1 ASP 111 H -0.00 -0.00 0.14 -0.55 8.40 7.98 2tbdA1 ASP 111 HA -0.05 0.02 0.21 -0.75 4.63 4.06 2tbdA1 ASP 111 HB2 -0.04 -0.03 0.03 -0.04 2.71 2.63 2tbdA1 ASP 111 HB3 -0.07 -0.02 0.08 -0.04 2.70 2.65 2tbdA1 PRO 112 HA -0.13 0.01 0.31 -0.51 4.44 4.11 2tbdA1 PRO 112 HB2 -0.27 0.04 0.16 -0.04 2.28 2.17 2tbdA1 PRO 112 HB3 -0.19 -0.02 0.12 -0.04 2.02 1.89 2tbdA1 PRO 112 HG2 -0.67 -0.02 0.02 -0.04 2.03 1.32 2tbdA1 PRO 112 HG3 -0.27 -0.03 0.07 -0.04 2.03 1.76 2tbdA1 PRO 112 HD2 -0.46 0.14 0.22 -0.04 3.68 3.55 2tbdA1 PRO 112 HD3 -0.17 0.06 0.27 -0.04 3.65 3.77 2tbdA1 PHE 113 H -0.09 0.47 -0.08 -0.55 8.34 8.09 2tbdA1 PHE 113 HA 0.01 0.16 1.00 -0.75 4.62 5.04 2tbdA1 PHE 113 HB2 -0.09 0.28 0.17 -0.04 3.15 3.47 2tbdA1 PHE 113 HB3 -0.10 -0.04 0.13 -0.04 3.06 3.02 2tbdA1 PHE 113 HD2 -0.08 0.36 0.02 -0.04 7.28 7.53 2tbdA1 PHE 113 HE2 -0.23 -0.11 -0.09 -0.04 7.38 6.92 2tbdA1 PHE 113 HZ 0.15 -0.18 -0.04 -0.04 7.32 7.21 2tbdA1 SER 114 H 0.15 0.32 0.28 -0.55 8.46 8.67 2tbdA1 SER 114 HA 0.08 0.19 0.65 -0.75 4.49 4.65 2tbdA1 SER 114 HB2 0.07 -0.00 0.02 -0.04 3.95 4.00 2tbdA1 SER 114 HB3 0.05 -0.01 0.09 -0.04 3.93 4.02 2tbdA1 VAL 115 H 0.08 0.16 0.19 -0.55 8.24 8.13 2tbdA1 VAL 115 HA 0.11 0.11 0.97 -0.75 4.13 4.57 2tbdA1 VAL 115 HB 0.08 -0.01 0.06 -0.04 2.12 2.22 2tbdA1 VAL 115 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.78 2tbdA1 VAL 115 HG23 0.18 0.04 -0.12 -0.04 0.95 1.02 2tbdA1 ILE 116 H -0.14 0.36 0.29 -0.55 8.25 8.21 2tbdA1 ILE 116 HA 0.00 0.15 0.89 -0.75 4.18 4.47 2tbdA1 ILE 116 HB -0.03 0.00 0.22 -0.04 1.89 2.03 2tbdA1 ILE 116 HG12 0.03 -0.01 -0.34 -0.04 1.49 1.13 2tbdA1 ILE 116 HG13 0.00 0.01 -0.10 -0.04 1.21 1.08 2tbdA1 ILE 116 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.79 2tbdA1 ILE 116 HD13 0.04 -0.01 -0.39 -0.04 0.88 0.49 2tbdA1 GLU 117 H -0.08 0.33 0.34 -0.55 8.60 8.64 2tbdA1 GLU 117 HA -0.00 0.22 0.65 -0.75 4.29 4.40 2tbdA1 GLU 117 HB2 -0.07 -0.07 -0.17 -0.04 2.09 1.74 2tbdA1 GLU 117 HB3 -0.11 -0.02 -0.01 -0.04 1.99 1.81 2tbdA1 GLU 117 HG2 -0.09 -0.02 0.03 -0.04 2.34 2.22 2tbdA1 GLU 117 HG3 -0.02 0.05 0.20 -0.04 2.34 2.52 2tbdA1 GLU 118 H 0.03 0.32 0.19 -0.55 8.60 8.59 2tbdA1 GLU 118 HA 0.09 0.27 0.73 -0.75 4.29 4.63 2tbdA1 GLU 118 HB2 0.33 -0.14 -0.00 -0.04 2.09 2.24 2tbdA1 GLU 118 HB3 0.18 0.05 0.12 -0.04 1.99 2.30 2tbdA1 GLU 118 HG2 0.12 -0.05 -0.13 -0.04 2.34 2.24 2tbdA1 GLU 118 HG3 0.24 0.13 -0.13 -0.04 2.34 2.54 2tbdA1 SER 119 H 0.04 0.28 0.26 -0.55 8.46 8.50 2tbdA1 SER 119 HA 0.11 0.11 0.57 -0.75 4.49 4.53 2tbdA1 SER 119 HB2 0.10 0.07 0.03 -0.04 3.95 4.10 2tbdA1 SER 119 HB3 0.16 0.01 0.12 -0.04 3.93 4.18 2tbdA1 LEU 120 H 0.30 -0.10 -0.11 -0.55 8.37 7.91 2tbdA1 LEU 120 HA 0.14 0.19 0.59 -0.75 4.35 4.51 2tbdA1 LEU 120 HB2 0.51 -0.22 -0.01 -0.04 1.64 1.88 2tbdA1 LEU 120 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.64 2tbdA1 LEU 120 HG 0.24 0.03 0.06 -0.04 1.64 1.93 2tbdA1 LEU 120 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 2tbdA1 LEU 120 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.95 2tbdA1 PRO 121 HA 0.08 0.13 0.41 -0.51 4.44 4.56 2tbdA1 PRO 121 HB2 0.06 0.01 0.04 -0.04 2.28 2.35 2tbdA1 PRO 121 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 2tbdA1 PRO 121 HG2 0.06 0.04 -0.01 -0.04 2.03 2.08 2tbdA1 PRO 121 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 2tbdA1 PRO 121 HD2 0.07 0.15 0.16 -0.04 3.68 4.02 2tbdA1 PRO 121 HD3 0.08 0.21 0.24 -0.04 3.65 4.14 2tbdA1 GLY 122 H 0.08 0.10 -0.57 -0.55 8.43 7.49 2tbdA1 GLY 122 HA2 0.09 0.13 0.44 -0.51 4.01 4.16 2tbdA1 GLY 122 HA3 0.06 0.00 0.21 -0.51 4.01 3.77 2tbdA1 GLY 123 H 0.15 0.19 -0.23 -0.55 8.43 8.00 2tbdA1 GLY 123 HA2 -0.00 0.00 0.18 -0.51 4.01 3.68 2tbdA1 GLY 123 HA3 -0.29 0.10 0.34 -0.51 4.01 3.64 2tbdA1 LEU 124 H -2.17 0.11 0.02 -0.55 8.37 5.78 2tbdA1 LEU 124 HA -1.41 0.04 0.26 -0.75 4.35 2.49 2tbdA1 LEU 124 HB2 -0.64 0.07 0.12 -0.04 1.64 1.15 2tbdA1 LEU 124 HB3 0.16 -0.10 0.12 -0.04 1.64 1.78 2tbdA1 LEU 124 HG -0.46 0.02 -0.04 -0.04 1.64 1.13 2tbdA1 LEU 124 HD13 -0.43 0.01 -0.17 -0.04 0.93 0.30 2tbdA1 LEU 124 HD23 0.23 0.02 -0.08 -0.04 0.89 1.02 2tbdA1 LYS 125 H 0.15 0.05 0.00 -0.55 8.42 8.07 2tbdA1 LYS 125 HA 0.26 -0.02 0.25 -0.75 4.32 4.06 2tbdA1 LYS 125 HB2 -0.03 0.30 -0.60 -0.04 1.87 1.50 2tbdA1 LYS 125 HB3 0.09 -0.05 0.09 -0.04 1.79 1.88 2tbdA1 LYS 125 HG2 0.06 0.03 -0.10 -0.04 1.46 1.41 2tbdA1 LYS 125 HG3 0.15 -0.07 -0.02 -0.04 1.46 1.49 2tbdA1 LYS 125 HD2 -0.15 -0.22 -0.59 -0.04 1.69 0.69 2tbdA1 LYS 125 HD3 0.01 0.15 -0.06 -0.04 1.68 1.73 2tbdA1 LYS 125 HE2 0.28 0.02 -0.02 -0.04 2.99 3.23 2tbdA1 LYS 125 HE3 0.32 -0.09 0.07 -0.04 2.99 3.25 2tbdA1 GLU 126 H 0.04 -0.19 -0.75 -0.55 8.60 7.15 2tbdA1 GLU 126 HA -0.39 0.15 0.39 -0.75 4.29 3.70 2tbdA1 GLU 126 HB2 0.05 -0.10 -0.04 -0.04 2.09 1.96 2tbdA1 GLU 126 HB3 -0.53 -0.10 -0.15 -0.04 1.99 1.16 2tbdA1 GLU 126 HG2 -0.14 0.12 0.06 -0.04 2.34 2.34 2tbdA1 GLU 126 HG3 0.03 0.04 -0.00 -0.04 2.34 2.37 2tbdA1 HIS 127 H -0.66 0.20 0.09 -0.55 8.41 7.49 2tbdA1 HIS 127 HA -0.28 0.13 0.64 -0.75 4.63 4.36 2tbdA1 HIS 127 HB2 -0.10 0.01 0.24 -0.04 3.26 3.37 2tbdA1 HIS 127 HB3 -0.11 0.00 0.15 -0.04 3.20 3.20 2tbdA1 HIS 127 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.91 2tbdA1 HIS 127 HE1 -0.06 0.12 0.05 -0.04 7.75 7.81 2tbdA1 ASP 128 H -0.59 0.24 -0.41 -0.55 8.40 7.08 2tbdA1 ASP 128 HA -0.05 0.15 0.51 -0.75 4.63 4.49 2tbdA1 ASP 128 HB2 -0.11 -0.11 -0.30 -0.04 2.71 2.15 2tbdA1 ASP 128 HB3 0.01 0.00 0.12 -0.04 2.70 2.79 2tbdA1 PHE 129 H -0.25 0.05 0.06 -0.55 8.34 7.65 2tbdA1 PHE 129 HA -0.01 0.11 0.60 -0.75 4.62 4.57 2tbdA1 PHE 129 HB2 0.00 0.09 0.06 -0.04 3.15 3.26 2tbdA1 PHE 129 HB3 0.03 -0.16 0.24 -0.04 3.06 3.12 2tbdA1 PHE 129 HD2 0.13 0.11 -0.13 -0.04 7.28 7.35 2tbdA1 PHE 129 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 2tbdA1 PHE 129 HZ -0.13 -0.07 -0.07 -0.04 7.32 7.01 2tbdA1 ASN 130 H 0.16 0.04 0.20 -0.55 8.53 8.38 2tbdA1 ASN 130 HA 0.04 0.24 0.92 -0.75 4.76 5.21 2tbdA1 ASN 130 HB2 0.02 -0.12 0.10 -0.04 2.88 2.85 2tbdA1 ASN 130 HB3 0.01 0.14 0.02 -0.04 2.79 2.92 2tbdA1 ASN 130 HD21 0.04 -0.10 -0.32 -0.04 7.03 6.61 2tbdA1 ASN 130 HD22 0.01 0.00 -0.04 -0.04 7.74 7.66 2tbdA1 PRO 131 HA -0.02 0.09 0.47 -0.51 4.44 4.46 2tbdA1 PRO 131 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 2tbdA1 PRO 131 HB3 -0.02 0.04 0.07 -0.04 2.02 2.06 2tbdA1 PRO 131 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 2tbdA1 PRO 131 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 2tbdA1 PRO 131 HD2 0.00 0.10 0.22 -0.04 3.68 3.97 2tbdA1 PRO 131 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 2tbdA1 GLU 132 H -0.02 0.21 0.12 -0.55 8.60 8.36 2tbdA1 GLU 132 HA 0.00 0.01 0.38 -0.75 4.29 3.92 2tbdA1 GLU 132 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 2tbdA1 GLU 132 HB3 0.01 0.27 -0.09 -0.04 1.99 2.14 2tbdA1 GLU 132 HG2 0.01 -0.04 -0.17 -0.04 2.34 2.10 2tbdA1 GLU 132 HG3 0.03 0.03 -0.17 -0.04 2.34 2.19 2tbdA1 SER 133 H 0.01 0.11 0.10 -0.55 8.46 8.14 2tbdA1 SER 133 HA 0.00 -0.01 0.38 -0.75 4.49 4.11 2tbdA1 SER 133 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2tbdA1 SER 133 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2tbdA1 SER 134 H 0.00 0.15 0.16 -0.55 8.46 8.23 2tbdA1 SER 134 HA 0.03 0.20 0.59 -0.75 4.49 4.55 2tbdA1 SER 134 HB2 0.00 0.15 -0.08 -0.04 3.95 3.98 2tbdA1 SER 134 HB3 0.01 -0.03 0.07 -0.04 3.93 3.95