============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 16 1.000 7.715 1.792 -19.218 -99.200 -91.000 TYR 21 0.840 15.346 -6.617 -24.490 -99.200 -91.000 PHE 22 1.000 8.924 -3.018 -20.382 -99.200 -91.000 PHE 39 1.000 10.938 -11.240 -25.666 -99.200 -91.000 TYR 66 0.840 6.398 11.065 -14.376 -99.200 -91.000 PHE 69 1.000 5.175 1.274 -14.698 -99.200 -91.000 TYR 76 0.840 16.810 7.893 -11.495 -99.200 -91.000 HIS 77 0.900 16.307 11.695 -21.104 -99.200 -91.000 PHE 90 1.000 20.105 3.637 -11.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qtdA1 ILE 2 HA 0.01 -0.05 0.21 -0.75 4.18 3.60 2qtdA1 ILE 2 HB 0.04 0.02 -0.03 -0.04 1.89 1.87 2qtdA1 ILE 2 HG12 0.01 0.04 -0.00 -0.04 1.49 1.49 2qtdA1 ILE 2 HG13 0.06 -0.13 -0.20 -0.04 1.21 0.90 2qtdA1 ILE 2 HG23 -0.07 0.03 0.03 -0.04 0.93 0.88 2qtdA1 ILE 2 HD13 0.14 0.02 -0.13 -0.04 0.88 0.88 2qtdA1 ASN 3 H 0.03 0.21 0.04 -0.55 8.53 8.27 2qtdA1 ASN 3 HA 0.03 0.00 0.63 -0.75 4.76 4.66 2qtdA1 ASN 3 HB2 0.02 0.03 0.15 -0.04 2.88 3.03 2qtdA1 ASN 3 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 2qtdA1 ASN 3 HD21 0.01 -0.03 0.07 -0.04 7.03 7.04 2qtdA1 ASN 3 HD22 0.01 0.05 0.22 -0.04 7.74 7.98 2qtdA1 LYS 5 HA -0.01 0.06 0.46 -0.75 4.32 4.07 2qtdA1 LYS 5 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 2qtdA1 LYS 5 HB3 0.01 -0.03 0.15 -0.04 1.79 1.88 2qtdA1 LYS 5 HG2 -0.01 -0.07 -0.27 -0.04 1.46 1.07 2qtdA1 LYS 5 HG3 -0.01 -0.06 -0.17 -0.04 1.46 1.18 2qtdA1 LYS 5 HD2 0.00 0.08 -0.31 -0.04 1.69 1.42 2qtdA1 LYS 5 HD3 -0.00 -0.10 -0.17 -0.04 1.68 1.37 2qtdA1 LYS 5 HE2 0.00 -0.11 -0.08 -0.04 2.99 2.75 2qtdA1 LYS 5 HE3 0.01 0.06 -0.05 -0.04 2.99 2.97 2qtdA1 VAL 6 H -0.07 0.62 0.35 -0.55 8.24 8.59 2qtdA1 VAL 6 HA -0.11 0.28 1.04 -0.75 4.13 4.58 2qtdA1 VAL 6 HB -0.26 -0.10 0.07 -0.04 2.12 1.79 2qtdA1 VAL 6 HG13 -0.42 -0.01 -0.29 -0.04 0.97 0.21 2qtdA1 VAL 6 HG23 -0.48 0.02 -0.19 -0.04 0.95 0.25 2qtdA1 ALA 7 H -0.06 0.66 0.38 -0.55 8.40 8.83 2qtdA1 ALA 7 HA -0.02 0.31 1.05 -0.75 4.34 4.93 2qtdA1 ALA 7 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 2qtdA1 ILE 8 H 0.01 0.62 0.34 -0.55 8.25 8.68 2qtdA1 ILE 8 HA 0.00 0.30 1.08 -0.75 4.18 4.81 2qtdA1 ILE 8 HB -0.06 -0.06 0.13 -0.04 1.89 1.87 2qtdA1 ILE 8 HG12 -0.09 0.02 -0.23 -0.04 1.49 1.15 2qtdA1 ILE 8 HG13 -0.07 0.09 -0.21 -0.04 1.21 0.98 2qtdA1 ILE 8 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 2qtdA1 ILE 8 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.66 2qtdA1 SER 9 H 0.03 0.48 0.28 -0.55 8.46 8.70 2qtdA1 SER 9 HA -0.13 0.19 0.45 -0.75 4.49 4.25 2qtdA1 SER 9 HB2 -0.09 0.08 0.12 -0.04 3.95 4.02 2qtdA1 SER 9 HB3 0.12 0.01 0.12 -0.04 3.93 4.14 2qtdA1 ASP 11 HA -0.05 -0.19 0.34 -0.75 4.63 3.97 2qtdA1 ASP 11 HB2 -0.04 0.17 0.02 -0.04 2.71 2.82 2qtdA1 ASP 11 HB3 -0.01 -0.12 0.13 -0.04 2.70 2.66 2qtdA1 VAL 12 H 0.06 0.09 0.15 -0.55 8.24 7.99 2qtdA1 VAL 12 HA 0.22 0.09 0.31 -0.75 4.13 4.00 2qtdA1 VAL 12 HB 0.06 0.04 0.09 -0.04 2.12 2.28 2qtdA1 VAL 12 HG13 0.10 -0.00 0.07 -0.04 0.97 1.09 2qtdA1 VAL 12 HG23 0.03 0.00 0.02 -0.04 0.95 0.97 2qtdA1 ASP 13 H 0.02 -0.01 -0.23 -0.55 8.40 7.64 2qtdA1 ASP 13 HA 0.03 0.19 0.65 -0.75 4.63 4.75 2qtdA1 ASP 13 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 2qtdA1 ASP 13 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.65 2qtdA1 LYS 14 H -0.01 0.42 -0.17 -0.55 8.42 8.10 2qtdA1 LYS 14 HA -0.02 0.08 0.68 -0.75 4.32 4.31 2qtdA1 LYS 14 HB2 -0.02 0.03 0.11 -0.04 1.87 1.94 2qtdA1 LYS 14 HB3 -0.01 0.08 -0.25 -0.04 1.79 1.57 2qtdA1 LYS 14 HG2 -0.01 -0.20 -0.27 -0.04 1.46 0.95 2qtdA1 LYS 14 HG3 -0.02 0.07 -0.31 -0.04 1.46 1.16 2qtdA1 LYS 14 HD2 -0.01 0.07 -0.07 -0.04 1.69 1.63 2qtdA1 LYS 14 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 2qtdA1 LYS 14 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.85 2qtdA1 LYS 14 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.81 2qtdA1 ILE 15 H -0.04 0.44 0.23 -0.55 8.25 8.34 2qtdA1 ILE 15 HA -0.09 0.17 0.66 -0.75 4.18 4.16 2qtdA1 ILE 15 HB -0.04 -0.02 0.05 -0.04 1.89 1.84 2qtdA1 ILE 15 HG12 -0.06 0.02 -0.07 -0.04 1.49 1.33 2qtdA1 ILE 15 HG13 -0.04 -0.01 -0.17 -0.04 1.21 0.95 2qtdA1 ILE 15 HG23 -0.05 0.07 -0.08 -0.04 0.93 0.82 2qtdA1 ILE 15 HD13 -0.04 -0.00 -0.29 -0.04 0.88 0.51 2qtdA1 SER 16 H -0.10 0.44 0.30 -0.55 8.46 8.56 2qtdA1 SER 16 HA -0.05 0.10 0.33 -0.75 4.49 4.11 2qtdA1 SER 16 HB2 -0.06 -0.18 -0.05 -0.04 3.95 3.62 2qtdA1 SER 16 HB3 -0.12 0.12 -0.29 -0.04 3.93 3.60 2qtdA1 ASN 17 H -0.02 0.12 0.09 -0.55 8.53 8.18 2qtdA1 ASN 17 HA 0.00 0.00 0.36 -0.75 4.76 4.37 2qtdA1 ASN 17 HB2 0.00 0.00 0.09 -0.04 2.88 2.93 2qtdA1 ASN 17 HB3 0.00 -0.06 0.07 -0.04 2.79 2.76 2qtdA1 ASN 17 HD21 0.02 0.02 -0.09 -0.04 7.03 6.94 2qtdA1 ASN 17 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 2qtdA1 SER 18 H 0.00 0.17 -0.12 -0.55 8.46 7.96 2qtdA1 SER 18 HA 0.08 0.16 0.62 -0.75 4.49 4.59 2qtdA1 SER 18 HB2 0.10 0.01 -0.01 -0.04 3.95 4.00 2qtdA1 SER 18 HB3 0.05 0.16 -0.26 -0.04 3.93 3.84 2qtdA1 PHE 19 H 0.24 0.69 0.33 -0.55 8.34 9.04 2qtdA1 PHE 19 HA 0.07 0.10 0.58 -0.75 4.62 4.62 2qtdA1 PHE 19 HB2 0.03 0.10 0.18 -0.04 3.15 3.43 2qtdA1 PHE 19 HB3 0.06 -0.16 0.19 -0.04 3.06 3.11 2qtdA1 PHE 19 HD2 0.04 -0.04 -0.10 -0.04 7.28 7.14 2qtdA1 PHE 19 HE2 -0.19 0.03 -0.08 -0.04 7.38 7.10 2qtdA1 PHE 19 HZ -0.95 0.04 -0.07 -0.04 7.32 6.30 2qtdA1 GLU 20 H 0.17 -0.01 -0.17 -0.55 8.60 8.04 2qtdA1 GLU 20 HA 0.09 0.19 0.37 -0.75 4.29 4.18 2qtdA1 GLU 20 HB2 0.09 -0.04 0.02 -0.04 2.09 2.13 2qtdA1 GLU 20 HB3 0.09 0.10 -0.01 -0.04 1.99 2.13 2qtdA1 GLU 20 HG2 0.14 0.03 0.01 -0.04 2.34 2.49 2qtdA1 GLU 20 HG3 0.25 0.09 -0.03 -0.04 2.34 2.61 2qtdA1 ASP 21 H 0.01 -0.07 -0.26 -0.55 8.40 7.54 2qtdA1 ASP 21 HA -0.02 0.22 0.47 -0.75 4.63 4.55 2qtdA1 ASP 21 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 2qtdA1 ASP 21 HB3 0.01 -0.09 0.01 -0.04 2.70 2.59 2qtdA1 CYS 22 H -0.15 0.15 -0.45 -0.55 8.50 7.50 2qtdA1 CYS 22 HA -0.14 -0.04 0.25 -0.75 4.58 3.90 2qtdA1 CYS 22 HB2 -0.34 0.03 0.23 -0.04 2.97 2.85 2qtdA1 CYS 22 HB3 -0.22 0.02 0.13 -0.04 2.97 2.85 2qtdA1 LYS 23 H -0.12 0.12 0.25 -0.55 8.42 8.12 2qtdA1 LYS 23 HA -0.00 0.17 0.83 -0.75 4.32 4.56 2qtdA1 LYS 23 HB2 0.05 -0.01 0.19 -0.04 1.87 2.06 2qtdA1 LYS 23 HB3 0.14 0.00 0.16 -0.04 1.79 2.06 2qtdA1 LYS 23 HG2 0.19 -0.02 0.01 -0.04 1.46 1.60 2qtdA1 LYS 23 HG3 0.39 -0.01 -0.17 -0.04 1.46 1.63 2qtdA1 LYS 23 HD2 0.04 0.05 0.16 -0.04 1.69 1.90 2qtdA1 LYS 23 HD3 0.02 0.00 0.07 -0.04 1.68 1.74 2qtdA1 LYS 23 HE2 -0.05 0.01 0.01 -0.04 2.99 2.91 2qtdA1 LYS 23 HE3 -0.16 -0.06 0.02 -0.04 2.99 2.75 2qtdA1 TYR 24 H -0.31 0.25 0.16 -0.55 8.29 7.84 2qtdA1 TYR 24 HA -0.31 0.06 0.70 -0.75 4.56 4.25 2qtdA1 TYR 24 HB2 -0.33 0.05 -0.20 -0.04 3.06 2.54 2qtdA1 TYR 24 HB3 -0.09 -0.01 -0.30 -0.04 2.98 2.55 2qtdA1 TYR 24 HD2 -0.07 0.00 -0.34 -0.04 7.15 6.70 2qtdA1 TYR 24 HE2 -0.05 0.01 -0.19 -0.04 6.85 6.57 2qtdA1 PHE 25 H -0.09 0.70 0.25 -0.55 8.34 8.65 2qtdA1 PHE 25 HA -0.19 0.25 0.82 -0.75 4.62 4.74 2qtdA1 PHE 25 HB2 -0.06 -0.04 0.13 -0.04 3.15 3.14 2qtdA1 PHE 25 HB3 -0.09 0.00 -0.02 -0.04 3.06 2.91 2qtdA1 PHE 25 HD2 -0.17 0.02 -0.13 -0.04 7.28 6.95 2qtdA1 PHE 25 HE2 -0.75 -0.01 -0.13 -0.04 7.38 6.45 2qtdA1 PHE 25 HZ -0.51 0.02 -0.07 -0.04 7.32 6.72 2qtdA1 LEU 26 H -0.05 0.67 0.31 -0.55 8.37 8.75 2qtdA1 LEU 26 HA 0.14 0.23 0.92 -0.75 4.35 4.89 2qtdA1 LEU 26 HB2 0.11 0.02 0.06 -0.04 1.64 1.79 2qtdA1 LEU 26 HB3 -0.02 -0.03 0.20 -0.04 1.64 1.76 2qtdA1 LEU 26 HG 0.02 -0.01 -0.30 -0.04 1.64 1.32 2qtdA1 LEU 26 HD13 0.09 0.02 -0.07 -0.04 0.93 0.93 2qtdA1 LEU 26 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 2qtdA1 ILE 27 H 0.04 0.75 0.29 -0.55 8.25 8.78 2qtdA1 ILE 27 HA -0.00 0.24 0.87 -0.75 4.18 4.53 2qtdA1 ILE 27 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 2qtdA1 ILE 27 HG12 0.04 0.06 -0.13 -0.04 1.49 1.42 2qtdA1 ILE 27 HG13 0.01 0.02 -0.11 -0.04 1.21 1.09 2qtdA1 ILE 27 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.70 2qtdA1 ILE 27 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.61 2qtdA1 VAL 28 H -0.04 0.80 0.37 -0.55 8.24 8.83 2qtdA1 VAL 28 HA -0.01 0.00 1.20 -0.75 4.13 4.56 2qtdA1 VAL 28 HB -0.02 0.00 -0.00 -0.04 2.12 2.05 2qtdA1 VAL 28 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 2qtdA1 VAL 28 HG23 -0.09 0.03 0.04 -0.04 0.95 0.89 2qtdA1 ARG 29 H -0.01 0.54 0.27 -0.55 8.46 8.71 2qtdA1 ARG 29 HA -0.00 0.20 0.89 -0.75 4.34 4.68 2qtdA1 ARG 29 HB2 0.00 0.07 0.01 -0.04 1.90 1.94 2qtdA1 ARG 29 HB3 0.00 -0.10 0.15 -0.04 1.80 1.82 2qtdA1 ARG 29 HG2 0.00 0.01 -0.09 -0.04 1.67 1.56 2qtdA1 ARG 29 HG3 0.01 -0.08 -0.36 -0.04 1.67 1.19 2qtdA1 ARG 29 HD2 0.01 -0.01 -0.13 -0.04 3.22 3.05 2qtdA1 ARG 29 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 2qtdA1 ILE 30 H 0.02 0.31 0.18 -0.55 8.25 8.21 2qtdA1 ILE 30 HA 0.02 0.21 0.77 -0.75 4.18 4.43 2qtdA1 ILE 30 HB 0.07 0.01 -0.01 -0.04 1.89 1.92 2qtdA1 ILE 30 HG12 0.04 -0.01 -0.25 -0.04 1.49 1.22 2qtdA1 ILE 30 HG13 0.00 -0.12 -0.43 -0.04 1.21 0.62 2qtdA1 ILE 30 HG23 0.06 0.03 -0.37 -0.04 0.93 0.61 2qtdA1 ILE 30 HD13 0.05 0.01 -0.13 -0.04 0.88 0.77 2qtdA1 ASP 31 H 0.02 0.95 0.32 -0.55 8.40 9.14 2qtdA1 ASP 31 HA 0.02 0.11 0.98 -0.75 4.63 4.98 2qtdA1 ASP 31 HB2 0.01 -0.06 -0.21 -0.04 2.71 2.41 2qtdA1 ASP 31 HB3 0.01 0.04 -0.04 -0.04 2.70 2.66 2qtdA1 ASP 32 H 0.01 0.13 0.15 -0.55 8.40 8.15 2qtdA1 ASP 32 HA 0.01 0.07 0.32 -0.75 4.63 4.27 2qtdA1 ASP 32 HB2 0.01 0.06 -0.10 -0.04 2.71 2.64 2qtdA1 ASP 32 HB3 0.00 0.02 0.20 -0.04 2.70 2.88 2qtdA1 ASN 33 H 0.02 0.45 -0.17 -0.55 8.53 8.28 2qtdA1 ASN 33 HA 0.02 0.00 0.18 -0.75 4.76 4.21 2qtdA1 ASN 33 HB2 0.00 0.11 -0.09 -0.04 2.88 2.87 2qtdA1 ASN 33 HB3 0.00 -0.06 0.16 -0.04 2.79 2.85 2qtdA1 ASN 33 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 2qtdA1 ASN 33 HD22 -0.00 -0.03 -0.13 -0.04 7.74 7.54 2qtdA1 GLU 34 H 0.02 0.51 -0.30 -0.55 8.60 8.28 2qtdA1 GLU 34 HA 0.01 0.09 0.86 -0.75 4.29 4.50 2qtdA1 GLU 34 HB2 0.01 0.06 -0.08 -0.04 2.09 2.04 2qtdA1 GLU 34 HB3 0.01 0.08 0.00 -0.04 1.99 2.04 2qtdA1 GLU 34 HG2 0.01 0.19 -0.22 -0.04 2.34 2.28 2qtdA1 GLU 34 HG3 0.01 -0.10 0.08 -0.04 2.34 2.28 2qtdA1 VAL 35 H 0.01 0.11 0.10 -0.55 8.24 7.91 2qtdA1 VAL 35 HA 0.01 0.11 0.73 -0.75 4.13 4.23 2qtdA1 VAL 35 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 2qtdA1 VAL 35 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 2qtdA1 VAL 35 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.87 2qtdA1 LYS 36 H 0.01 0.77 0.48 -0.55 8.42 9.11 2qtdA1 LYS 36 HA 0.00 0.18 0.87 -0.75 4.32 4.62 2qtdA1 LYS 36 HB2 0.00 -0.02 0.02 -0.04 1.87 1.84 2qtdA1 LYS 36 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 2qtdA1 LYS 36 HG2 0.01 0.07 -0.05 -0.04 1.46 1.45 2qtdA1 LYS 36 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 2qtdA1 LYS 36 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2qtdA1 LYS 36 HD3 0.01 0.07 -0.32 -0.04 1.68 1.40 2qtdA1 LYS 36 HE2 0.01 0.19 -0.10 -0.04 2.99 3.05 2qtdA1 LYS 36 HE3 0.01 -0.07 -0.08 -0.04 2.99 2.81 2qtdA1 SER 37 H -0.00 0.25 0.32 -0.55 8.46 8.49 2qtdA1 SER 37 HA -0.00 0.15 0.53 -0.75 4.49 4.41 2qtdA1 SER 37 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2qtdA1 SER 37 HB3 -0.00 0.12 -0.21 -0.04 3.93 3.80 2qtdA1 THR 38 H -0.01 0.30 0.24 -0.55 8.28 8.26 2qtdA1 THR 38 HA -0.00 0.39 1.03 -0.75 4.39 5.06 2qtdA1 THR 38 HB 0.00 -0.03 0.01 -0.04 4.32 4.27 2qtdA1 THR 38 HG23 0.00 -0.01 -0.25 -0.04 1.22 0.92 2qtdA1 LYS 39 H 0.00 0.34 0.29 -0.55 8.42 8.50 2qtdA1 LYS 39 HA -0.04 0.09 0.68 -0.75 4.32 4.30 2qtdA1 LYS 39 HB2 -0.01 0.09 -0.21 -0.04 1.87 1.70 2qtdA1 LYS 39 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 2qtdA1 LYS 39 HG2 -0.03 0.02 -0.25 -0.04 1.46 1.16 2qtdA1 LYS 39 HG3 -0.03 -0.02 0.10 -0.04 1.46 1.47 2qtdA1 LYS 39 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2qtdA1 LYS 39 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2qtdA1 LYS 39 HE2 -0.00 0.00 -0.10 -0.04 2.99 2.85 2qtdA1 LYS 39 HE3 0.00 -0.04 -0.13 -0.04 2.99 2.78 2qtdA1 VAL 40 H -0.11 0.18 0.16 -0.55 8.24 7.92 2qtdA1 VAL 40 HA -0.04 0.26 0.94 -0.75 4.13 4.54 2qtdA1 VAL 40 HB -0.36 -0.01 0.15 -0.04 2.12 1.86 2qtdA1 VAL 40 HG13 -1.00 -0.02 -0.22 -0.04 0.97 -0.31 2qtdA1 VAL 40 HG23 -0.34 0.00 -0.07 -0.04 0.95 0.51 2qtdA1 ILE 41 H 0.03 0.74 0.29 -0.55 8.25 8.76 2qtdA1 ILE 41 HA -0.06 0.13 0.82 -0.75 4.18 4.31 2qtdA1 ILE 41 HB 0.20 -0.02 0.14 -0.04 1.89 2.18 2qtdA1 ILE 41 HG12 0.02 0.05 -0.07 -0.04 1.49 1.46 2qtdA1 ILE 41 HG13 0.03 0.00 -0.32 -0.04 1.21 0.88 2qtdA1 ILE 41 HG23 0.15 0.01 -0.06 -0.04 0.93 1.00 2qtdA1 ILE 41 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2qtdA1 PHE 42 H -0.05 0.13 0.07 -0.55 8.34 7.94 2qtdA1 PHE 42 HA 0.02 0.15 0.62 -0.75 4.62 4.66 2qtdA1 PHE 42 HB2 0.01 -0.08 0.14 -0.04 3.15 3.18 2qtdA1 PHE 42 HB3 -0.01 0.07 0.07 -0.04 3.06 3.15 2qtdA1 PHE 42 HD2 -0.00 0.10 0.01 -0.04 7.28 7.34 2qtdA1 PHE 42 HE2 -0.09 0.01 -0.05 -0.04 7.38 7.22 2qtdA1 PHE 42 HZ -0.13 0.02 -0.03 -0.04 7.32 7.14 2qtdA1 ASN 43 H 0.05 0.68 0.19 -0.55 8.53 8.90 2qtdA1 ASN 43 HA 0.05 0.04 0.55 -0.75 4.76 4.65 2qtdA1 ASN 43 HB2 -0.69 -0.13 -0.24 -0.04 2.88 1.78 2qtdA1 ASN 43 HB3 -0.18 0.23 0.01 -0.04 2.79 2.81 2qtdA1 ASN 43 HD21 -0.11 0.14 0.01 -0.04 7.03 7.03 2qtdA1 ASN 43 HD22 -0.22 0.33 -0.12 -0.04 7.74 7.69 2qtdA1 ASP 44 H 0.12 0.24 -0.27 -0.55 8.40 7.95 2qtdA1 ASP 44 HA 0.04 0.29 0.74 -0.75 4.63 4.95 2qtdA1 ASP 44 HB2 0.03 -0.06 0.18 -0.04 2.71 2.83 2qtdA1 ASP 44 HB3 0.03 0.13 -0.03 -0.04 2.70 2.78 2qtdA1 GLU 45 H 0.04 0.20 0.14 -0.55 8.60 8.44 2qtdA1 GLU 45 HA 0.06 0.12 0.40 -0.75 4.29 4.12 2qtdA1 SER 46 H 0.06 0.08 -0.12 -0.55 8.46 7.93 2qtdA1 SER 46 HA 0.05 0.13 0.43 -0.75 4.49 4.35 2qtdA1 SER 46 HB2 0.04 0.06 0.08 -0.04 3.95 4.09 2qtdA1 SER 46 HB3 0.06 -0.04 0.09 -0.04 3.93 4.00 2qtdA1 GLY 47 H 0.11 0.01 -0.19 -0.55 8.43 7.82 2qtdA1 GLY 47 HA2 0.12 -0.03 0.43 -0.51 4.01 4.03 2qtdA1 GLY 47 HA3 0.18 0.49 0.40 -0.51 4.01 4.57 2qtdA1 LYS 48 H 0.14 0.51 -0.25 -0.55 8.42 8.26 2qtdA1 LYS 48 HA 0.17 0.03 0.45 -0.75 4.32 4.21 2qtdA1 LYS 48 HB2 0.11 0.15 0.11 -0.04 1.87 2.20 2qtdA1 LYS 48 HB3 0.14 -0.03 0.00 -0.04 1.79 1.86 2qtdA1 LYS 48 HG2 0.21 -0.03 -0.04 -0.04 1.46 1.56 2qtdA1 LYS 48 HG3 0.16 0.10 -0.10 -0.04 1.46 1.58 2qtdA1 LYS 48 HD2 0.09 -0.04 -0.14 -0.04 1.69 1.56 2qtdA1 LYS 48 HD3 0.12 -0.04 -0.05 -0.04 1.68 1.67 2qtdA1 LYS 48 HE2 0.08 -0.04 -0.06 -0.04 2.99 2.92 2qtdA1 LYS 48 HE3 0.12 -0.01 -0.06 -0.04 2.99 3.00 2qtdA1 LYS 49 H 0.08 0.32 -0.20 -0.55 8.42 8.05 2qtdA1 LYS 49 HA 0.04 0.09 0.57 -0.75 4.32 4.28 2qtdA1 LYS 49 HB2 0.04 0.12 0.19 -0.04 1.87 2.18 2qtdA1 LYS 49 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 2qtdA1 LYS 49 HG2 0.03 -0.00 0.03 -0.04 1.46 1.47 2qtdA1 LYS 49 HG3 0.05 0.09 0.08 -0.04 1.46 1.63 2qtdA1 LYS 49 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 2qtdA1 LYS 49 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 2qtdA1 SER 50 H 0.06 0.50 -0.03 -0.55 8.46 8.45 2qtdA1 SER 50 HA 0.03 0.00 0.33 -0.75 4.49 4.10 2qtdA1 SER 50 HB2 0.07 0.00 0.15 -0.04 3.95 4.13 2qtdA1 SER 50 HB3 0.04 0.00 -0.03 -0.04 3.93 3.90 2qtdA1 ILE 51 H 0.03 0.60 -0.19 -0.55 8.25 8.13 2qtdA1 ILE 51 HA -0.05 0.00 0.39 -0.75 4.18 3.77 2qtdA1 ILE 51 HB -0.30 0.00 0.07 -0.04 1.89 1.62 2qtdA1 ILE 51 HG12 -0.21 0.00 -0.05 -0.04 1.49 1.19 2qtdA1 ILE 51 HG13 -0.37 0.00 -0.01 -0.04 1.21 0.79 2qtdA1 ILE 51 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 2qtdA1 ILE 51 HD13 -1.61 -0.01 -0.07 -0.04 0.88 -0.85 2qtdA1 VAL 52 H 0.07 0.30 -0.35 -0.55 8.24 7.70 2qtdA1 VAL 52 HA 0.12 0.07 0.44 -0.75 4.13 4.00 2qtdA1 VAL 52 HB 0.01 0.16 0.14 -0.04 2.12 2.39 2qtdA1 VAL 52 HG13 -0.06 0.00 -0.07 -0.04 0.97 0.80 2qtdA1 VAL 52 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 2qtdA1 LYS 53 H 0.02 0.23 -0.18 -0.55 8.42 7.94 2qtdA1 LYS 53 HA 0.01 0.07 0.38 -0.75 4.32 4.03 2qtdA1 LYS 53 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 2qtdA1 LYS 53 HB3 0.01 -0.00 0.02 -0.04 1.79 1.78 2qtdA1 LYS 53 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 2qtdA1 LYS 53 HG3 0.02 0.12 0.00 -0.04 1.46 1.55 2qtdA1 GLU 54 H 0.02 0.25 -0.39 -0.55 8.60 7.93 2qtdA1 GLU 54 HA 0.01 0.03 0.40 -0.75 4.29 3.98 2qtdA1 GLU 54 HB2 0.00 0.15 0.05 -0.04 2.09 2.25 2qtdA1 GLU 54 HB3 0.00 -0.04 -0.11 -0.04 1.99 1.81 2qtdA1 GLU 54 HG2 0.01 0.14 -0.03 -0.04 2.34 2.42 2qtdA1 GLU 54 HG3 -0.00 -0.10 -0.07 -0.04 2.34 2.13 2qtdA1 ASN 55 H 0.03 0.29 -0.36 -0.55 8.53 7.94 2qtdA1 ASN 55 HA 0.02 0.04 0.29 -0.75 4.76 4.36 2qtdA1 ASN 55 HB2 0.01 0.02 -0.19 -0.04 2.88 2.68 2qtdA1 ASN 55 HB3 0.01 0.09 0.04 -0.04 2.79 2.90 2qtdA1 ASN 55 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 2qtdA1 ASN 55 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 2qtdA1 VAL 56 H 0.03 -0.01 -0.11 -0.55 8.24 7.60 2qtdA1 VAL 56 HA 0.01 0.11 0.31 -0.75 4.13 3.81 2qtdA1 VAL 56 HB -0.01 0.08 -0.03 -0.04 2.12 2.11 2qtdA1 VAL 56 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.72 2qtdA1 VAL 56 HG23 0.00 -0.03 -0.15 -0.04 0.95 0.73 2qtdA1 ASN 57 H 0.02 0.63 0.38 -0.55 8.53 9.02 2qtdA1 ASN 57 HA 0.05 0.16 0.86 -0.75 4.76 5.08 2qtdA1 ASN 57 HB2 0.08 0.07 0.10 -0.04 2.88 3.09 2qtdA1 ASN 57 HB3 0.09 -0.09 0.11 -0.04 2.79 2.86 2qtdA1 ASN 57 HD21 0.03 -0.07 0.34 -0.04 7.03 7.28 2qtdA1 ASN 57 HD22 0.03 0.34 0.44 -0.04 7.74 8.51 2qtdA1 ALA 58 H 0.02 0.28 0.22 -0.55 8.40 8.37 2qtdA1 ALA 58 HA 0.13 0.32 0.88 -0.75 4.34 4.92 2qtdA1 ALA 58 HB3 0.21 0.00 -0.12 -0.04 1.41 1.47 2qtdA1 ILE 59 H 0.08 0.57 0.37 -0.55 8.25 8.73 2qtdA1 ILE 59 HA -0.02 0.25 0.94 -0.75 4.18 4.60 2qtdA1 ILE 59 HB -0.09 -0.02 0.03 -0.04 1.89 1.77 2qtdA1 ILE 59 HG12 -0.09 -0.01 -0.00 -0.04 1.49 1.34 2qtdA1 ILE 59 HG13 -0.11 0.02 -0.33 -0.04 1.21 0.75 2qtdA1 ILE 59 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 2qtdA1 ILE 59 HD13 -0.70 -0.01 -0.14 -0.04 0.88 -0.00 2qtdA1 ILE 60 H 0.00 0.71 0.34 -0.55 8.25 8.75 2qtdA1 ILE 60 HA 0.10 0.30 0.83 -0.75 4.18 4.66 2qtdA1 ILE 60 HB -0.04 -0.07 0.09 -0.04 1.89 1.82 2qtdA1 ILE 60 HG12 0.07 0.06 -0.14 -0.04 1.49 1.44 2qtdA1 ILE 60 HG13 -0.16 -0.04 -0.38 -0.04 1.21 0.59 2qtdA1 ILE 60 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.69 2qtdA1 ILE 60 HD13 -0.20 -0.01 -0.18 -0.04 0.88 0.45 2qtdA1 CYS 61 H 0.06 0.72 0.30 -0.55 8.50 9.03 2qtdA1 CYS 61 HA 0.03 0.09 0.45 -0.75 4.58 4.39 2qtdA1 CYS 61 HB2 0.14 -0.12 0.11 -0.04 2.97 3.05 2qtdA1 CYS 61 HB3 0.20 0.06 -0.07 -0.04 2.97 3.12 2qtdA1 LYS 62 H 0.01 0.13 0.08 -0.55 8.42 8.09 2qtdA1 LYS 62 HA -0.28 0.16 0.90 -0.75 4.32 4.36 2qtdA1 LYS 62 HB2 0.01 0.08 0.04 -0.04 1.87 1.95 2qtdA1 LYS 62 HB3 0.02 0.00 0.01 -0.04 1.79 1.79 2qtdA1 LYS 62 HG2 -0.16 0.05 -0.08 -0.04 1.46 1.22 2qtdA1 LYS 62 HG3 -0.07 -0.02 -0.12 -0.04 1.46 1.21 2qtdA1 LYS 62 HD2 -0.02 0.00 -0.16 -0.04 1.69 1.47 2qtdA1 LYS 62 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 2qtdA1 LYS 62 HE2 -0.05 0.07 -0.27 -0.04 2.99 2.70 2qtdA1 LYS 62 HE3 -0.04 0.07 -0.27 -0.04 2.99 2.71 2qtdA1 ASN 63 H 0.08 0.03 0.19 -0.55 8.53 8.28 2qtdA1 ASN 63 HA 0.10 0.25 0.62 -0.75 4.76 4.98 2qtdA1 ASN 63 HB2 0.07 -0.01 0.19 -0.04 2.88 3.09 2qtdA1 ASN 63 HB3 0.06 -0.05 0.04 -0.04 2.79 2.81 2qtdA1 ASN 63 HD21 0.06 -0.02 -0.03 -0.04 7.03 7.00 2qtdA1 ASN 63 HD22 0.05 0.37 0.05 -0.04 7.74 8.18 2qtdA1 ILE 64 H 0.05 0.50 0.19 -0.55 8.25 8.44 2qtdA1 ILE 64 HA 0.13 -0.10 0.70 -0.75 4.18 4.17 2qtdA1 ILE 64 HB 0.01 0.05 -0.24 -0.04 1.89 1.67 2qtdA1 ILE 64 HG12 -0.01 0.04 -0.11 -0.04 1.49 1.37 2qtdA1 ILE 64 HG13 -0.16 -0.12 0.05 -0.04 1.21 0.94 2qtdA1 ILE 64 HG23 0.09 0.04 -0.20 -0.04 0.93 0.81 2qtdA1 ILE 64 HD13 -0.44 0.05 -0.21 -0.04 0.88 0.24 2qtdA1 SER 65 H 0.12 0.07 0.14 -0.55 8.46 8.24 2qtdA1 SER 65 HA 0.06 0.21 0.58 -0.75 4.49 4.58 2qtdA1 SER 65 HB2 0.07 0.05 0.14 -0.04 3.95 4.18 2qtdA1 SER 65 HB3 0.10 0.07 0.12 -0.04 3.93 4.18 2qtdA1 GLU 66 H 0.04 0.21 0.19 -0.55 8.60 8.49 2qtdA1 GLU 66 HA 0.07 0.14 0.45 -0.75 4.29 4.19 2qtdA1 GLU 66 HB2 0.03 -0.04 0.17 -0.04 2.09 2.21 2qtdA1 GLU 66 HB3 0.04 0.09 0.05 -0.04 1.99 2.13 2qtdA1 GLU 66 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 2qtdA1 GLU 66 HG3 0.01 -0.04 0.13 -0.04 2.34 2.39 2qtdA1 GLU 67 H 0.07 0.05 -0.11 -0.55 8.60 8.06 2qtdA1 GLU 67 HA 0.05 0.15 0.39 -0.75 4.29 4.12 2qtdA1 ASN 68 H 0.11 -0.03 -0.20 -0.55 8.53 7.87 2qtdA1 ASN 68 HA 0.17 0.12 0.43 -0.75 4.76 4.73 2qtdA1 ASN 68 HB2 0.11 -0.17 0.10 -0.04 2.88 2.87 2qtdA1 ASN 68 HB3 -0.05 0.08 -0.03 -0.04 2.79 2.75 2qtdA1 ASN 68 HD21 0.33 0.09 -0.04 -0.04 7.03 7.38 2qtdA1 ASN 68 HD22 0.35 -0.17 0.00 -0.04 7.74 7.89 2qtdA1 TYR 69 H 0.16 0.65 -0.19 -0.55 8.29 8.35 2qtdA1 TYR 69 HA -0.03 0.02 0.39 -0.75 4.56 4.18 2qtdA1 TYR 69 HB2 -0.03 -0.05 -0.08 -0.04 3.06 2.86 2qtdA1 TYR 69 HB3 -0.01 0.06 0.05 -0.04 2.98 3.04 2qtdA1 TYR 69 HD2 -0.04 -0.04 -0.20 -0.04 7.15 6.83 2qtdA1 TYR 69 HE2 -0.04 0.07 -0.14 -0.04 6.85 6.70 2qtdA1 LYS 70 H 0.12 0.59 -0.12 -0.55 8.42 8.46 2qtdA1 LYS 70 HA -0.01 0.04 0.38 -0.75 4.32 3.98 2qtdA1 LYS 70 HB2 0.06 0.02 0.12 -0.04 1.87 2.03 2qtdA1 LYS 70 HB3 0.02 0.04 0.16 -0.04 1.79 1.96 2qtdA1 LYS 71 H -0.03 0.45 -0.14 -0.55 8.42 8.15 2qtdA1 LYS 71 HA -0.15 0.03 0.35 -0.75 4.32 3.80 2qtdA1 LYS 71 HB2 -0.13 -0.04 0.09 -0.04 1.87 1.75 2qtdA1 LYS 71 HB3 -0.14 -0.01 0.20 -0.04 1.79 1.80 2qtdA1 LYS 71 HG2 -1.10 0.02 -0.17 -0.04 1.46 0.16 2qtdA1 LYS 71 HG3 -0.39 0.01 -0.04 -0.04 1.46 0.99 2qtdA1 LYS 71 HD2 -0.17 -0.01 -0.02 -0.04 1.69 1.44 2qtdA1 LYS 71 HD3 -0.17 -0.07 -0.03 -0.04 1.68 1.36 2qtdA1 LYS 71 HE2 -0.59 -0.01 -0.04 -0.04 2.99 2.31 2qtdA1 LYS 71 HE3 -0.43 0.04 -0.04 -0.04 2.99 2.51 2qtdA1 PHE 72 H 0.01 0.58 0.00 -0.55 8.34 8.38 2qtdA1 PHE 72 HA -0.12 0.07 0.41 -0.75 4.62 4.23 2qtdA1 PHE 72 HB2 -0.26 0.06 0.04 -0.04 3.15 2.95 2qtdA1 PHE 72 HB3 -0.18 -0.02 -0.05 -0.04 3.06 2.77 2qtdA1 PHE 72 HD2 -0.15 0.12 0.01 -0.04 7.28 7.22 2qtdA1 PHE 72 HE2 0.04 -0.04 -0.10 -0.04 7.38 7.24 2qtdA1 PHE 72 HZ 0.07 0.00 -0.06 -0.04 7.32 7.30 2qtdA1 SER 73 H -0.26 0.59 -0.11 -0.55 8.46 8.14 2qtdA1 SER 73 HA -0.21 0.30 0.40 -0.75 4.49 4.23 2qtdA1 SER 73 HB2 -0.43 -0.02 0.11 -0.04 3.95 3.56 2qtdA1 SER 73 HB3 -1.12 -0.12 0.09 -0.04 3.93 2.74 2qtdA1 LYS 74 H -0.13 0.25 -0.43 -0.55 8.42 7.57 2qtdA1 LYS 74 HA -0.07 0.01 0.47 -0.75 4.32 3.97 2qtdA1 LYS 74 HB2 -0.09 0.10 0.07 -0.04 1.87 1.91 2qtdA1 LYS 74 HB3 -0.06 -0.06 -0.03 -0.04 1.79 1.60 2qtdA1 LYS 74 HG2 -0.06 -0.08 0.06 -0.04 1.46 1.34 2qtdA1 LYS 74 HG3 -0.09 0.26 0.11 -0.04 1.46 1.70 2qtdA1 LYS 74 HD2 -0.09 0.03 0.06 -0.04 1.69 1.65 2qtdA1 LYS 74 HD3 -0.06 -0.06 0.02 -0.04 1.68 1.54 2qtdA1 LYS 74 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 2qtdA1 LYS 74 HE3 -0.07 0.00 -0.04 -0.04 2.99 2.84 2qtdA1 LYS 75 H -0.06 0.26 -0.15 -0.55 8.42 7.92 2qtdA1 LYS 75 HA -0.02 0.14 0.84 -0.75 4.32 4.53 2qtdA1 LYS 75 HB2 -0.04 -0.08 -0.01 -0.04 1.87 1.69 2qtdA1 LYS 75 HB3 -0.00 0.04 0.03 -0.04 1.79 1.81 2qtdA1 LYS 75 HG2 0.00 0.01 -0.02 -0.04 1.46 1.40 2qtdA1 LYS 75 HG3 -0.00 0.02 0.09 -0.04 1.46 1.53 2qtdA1 ILE 76 H -0.03 0.43 0.17 -0.55 8.25 8.27 2qtdA1 ILE 76 HA 0.03 0.22 0.42 -0.75 4.18 4.09 2qtdA1 ILE 76 HB 0.04 -0.01 -0.09 -0.04 1.89 1.79 2qtdA1 ILE 76 HG12 0.06 0.28 -0.25 -0.04 1.49 1.53 2qtdA1 ILE 76 HG13 0.07 -0.07 -0.08 -0.04 1.21 1.08 2qtdA1 ILE 76 HG23 0.01 -0.01 -0.44 -0.04 0.93 0.45 2qtdA1 ILE 76 HD13 0.24 -0.06 -0.12 -0.04 0.88 0.90 2qtdA1 GLU 77 H 0.05 0.42 0.26 -0.55 8.60 8.79 2qtdA1 GLU 77 HA -0.10 0.13 0.82 -0.75 4.29 4.40 2qtdA1 GLU 77 HB2 0.21 0.03 0.18 -0.04 2.09 2.47 2qtdA1 GLU 77 HB3 -0.18 -0.04 0.01 -0.04 1.99 1.74 2qtdA1 GLU 77 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 2qtdA1 GLU 77 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 2qtdA1 ILE 78 H -0.20 0.27 0.15 -0.55 8.25 7.92 2qtdA1 ILE 78 HA -0.02 0.10 0.81 -0.75 4.18 4.32 2qtdA1 ILE 78 HB 0.06 0.03 0.06 -0.04 1.89 2.00 2qtdA1 ILE 78 HG12 -0.13 -0.02 -0.31 -0.04 1.49 0.99 2qtdA1 ILE 78 HG13 -0.13 0.15 -0.37 -0.04 1.21 0.82 2qtdA1 ILE 78 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.65 2qtdA1 ILE 78 HD13 -0.20 -0.03 -0.15 -0.04 0.88 0.46 2qtdA1 TYR 79 H 0.18 0.78 0.39 -0.55 8.29 9.09 2qtdA1 TYR 79 HA 0.11 0.20 0.96 -0.75 4.56 5.08 2qtdA1 TYR 79 HB2 0.14 -0.00 0.05 -0.04 3.06 3.20 2qtdA1 TYR 79 HB3 0.15 -0.00 -0.13 -0.04 2.98 2.96 2qtdA1 TYR 79 HD2 0.14 0.05 -0.40 -0.04 7.15 6.90 2qtdA1 TYR 79 HE2 0.12 0.06 -0.14 -0.04 6.85 6.86 2qtdA1 HIS 80 H 0.28 0.64 0.26 -0.55 8.41 9.04 2qtdA1 HIS 80 HA 0.07 0.28 0.80 -0.75 4.63 5.03 2qtdA1 HIS 80 HB2 0.04 -0.05 0.03 -0.04 3.26 3.24 2qtdA1 HIS 80 HB3 0.07 -0.10 0.16 -0.04 3.20 3.28 2qtdA1 HIS 80 HD2 0.03 -0.03 0.04 -0.04 6.97 6.97 2qtdA1 HIS 80 HE1 0.02 -0.12 0.07 -0.04 7.75 7.68 2qtdA1 ALA 81 H -0.24 0.53 0.19 -0.55 8.40 8.34 2qtdA1 ALA 81 HA -0.04 0.02 0.53 -0.75 4.34 4.09 2qtdA1 ALA 81 HB3 -0.11 -0.01 -0.15 -0.04 1.41 1.10 2qtdA1 GLU 82 H -0.02 0.13 0.06 -0.55 8.60 8.23 2qtdA1 GLU 82 HA 0.01 0.12 0.83 -0.75 4.29 4.49 2qtdA1 GLU 82 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 2qtdA1 GLU 82 HB3 0.04 -0.00 0.03 -0.04 1.99 2.01 2qtdA1 GLU 82 HG2 0.12 0.04 -0.09 -0.04 2.34 2.37 2qtdA1 GLU 82 HG3 0.07 0.08 -0.22 -0.04 2.34 2.23 2qtdA1 GLY 83 H -0.00 0.17 0.04 -0.55 8.43 8.09 2qtdA1 GLY 83 HA2 -0.00 0.07 0.31 -0.51 4.01 3.88 2qtdA1 GLY 83 HA3 -0.00 0.04 0.59 -0.51 4.01 4.13 2qtdA1 ASP 84 H -0.01 0.12 0.16 -0.55 8.40 8.13 2qtdA1 ASP 84 HA -0.02 0.20 0.31 -0.75 4.63 4.36 2qtdA1 ASP 84 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.76 2qtdA1 ASP 84 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 2qtdA1 ASP 85 H -0.01 0.17 -0.09 -0.55 8.40 7.92 2qtdA1 ASP 85 HA -0.01 0.15 0.48 -0.75 4.63 4.49 2qtdA1 ASP 85 HB2 -0.00 0.07 0.08 -0.04 2.71 2.81 2qtdA1 ASP 85 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 2qtdA1 VAL 86 H -0.01 0.27 0.21 -0.55 8.24 8.16 2qtdA1 VAL 86 HA -0.02 0.11 0.34 -0.75 4.13 3.80 2qtdA1 VAL 86 HB -0.03 0.09 0.03 -0.04 2.12 2.18 2qtdA1 VAL 86 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 2qtdA1 VAL 86 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2qtdA1 ASP 87 H -0.00 0.11 -0.10 -0.55 8.40 7.86 2qtdA1 ASP 87 HA 0.00 0.12 0.38 -0.75 4.63 4.38 2qtdA1 ASP 87 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 2qtdA1 ASP 87 HB3 0.01 0.07 -0.00 -0.04 2.70 2.73 2qtdA1 LYS 88 H 0.00 0.04 -0.21 -0.55 8.42 7.71 2qtdA1 LYS 88 HA 0.01 0.08 0.44 -0.75 4.32 4.09 2qtdA1 LYS 88 HB2 0.00 -0.03 0.09 -0.04 1.87 1.90 2qtdA1 LYS 88 HB3 0.00 0.11 0.09 -0.04 1.79 1.95 2qtdA1 ASN 89 H 0.00 0.46 -0.23 -0.55 8.53 8.21 2qtdA1 ASN 89 HA 0.03 0.05 0.50 -0.75 4.76 4.58 2qtdA1 ASN 89 HB2 -0.01 0.07 0.06 -0.04 2.88 2.96 2qtdA1 ASN 89 HB3 0.00 -0.01 -0.08 -0.04 2.79 2.66 2qtdA1 ASN 89 HD21 -0.01 0.30 -0.24 -0.04 7.03 7.03 2qtdA1 ASN 89 HD22 -0.01 0.42 -0.08 -0.04 7.74 8.03 2qtdA1 ILE 90 H 0.01 0.56 -0.11 -0.55 8.25 8.16 2qtdA1 ILE 90 HA 0.03 0.05 0.47 -0.75 4.18 3.97 2qtdA1 ILE 90 HB 0.01 0.08 0.15 -0.04 1.89 2.09 2qtdA1 ILE 90 HG12 -0.06 -0.02 -0.03 -0.04 1.49 1.34 2qtdA1 ILE 90 HG13 -0.03 0.05 0.02 -0.04 1.21 1.21 2qtdA1 ILE 90 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.76 2qtdA1 ILE 90 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.69 2qtdA1 SER 91 H 0.03 0.55 -0.13 -0.55 8.46 8.36 2qtdA1 SER 91 HA 0.03 0.00 0.43 -0.75 4.49 4.20 2qtdA1 SER 91 HB2 0.02 0.00 0.16 -0.04 3.95 4.08 2qtdA1 SER 91 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 2qtdA1 LEU 92 H 0.03 0.60 -0.08 -0.55 8.37 8.37 2qtdA1 LEU 92 HA 0.00 0.05 0.42 -0.75 4.35 4.06 2qtdA1 LEU 92 HB2 0.04 0.06 0.10 -0.04 1.64 1.80 2qtdA1 LEU 92 HB3 0.02 -0.04 -0.12 -0.04 1.64 1.46 2qtdA1 LEU 92 HG 0.02 0.10 0.03 -0.04 1.64 1.74 2qtdA1 LEU 92 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2qtdA1 LEU 92 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2qtdA1 PHE 93 H 0.14 0.54 -0.29 -0.55 8.34 8.18 2qtdA1 PHE 93 HA -0.16 -0.05 0.35 -0.75 4.62 4.01 2qtdA1 PHE 93 HB2 -0.10 -0.01 0.05 -0.04 3.15 3.04 2qtdA1 PHE 93 HB3 -0.08 0.12 0.17 -0.04 3.06 3.23 2qtdA1 PHE 93 HD2 -0.27 -0.01 -0.16 -0.04 7.28 6.80 2qtdA1 PHE 93 HE2 -0.37 0.00 -0.16 -0.04 7.38 6.82 2qtdA1 PHE 93 HZ -0.08 0.05 -0.15 -0.04 7.32 7.09 2qtdA1 ILE 94 H 0.11 0.51 -0.09 -0.55 8.25 8.23 2qtdA1 ILE 94 HA -0.11 0.02 0.32 -0.75 4.18 3.66 2qtdA1 ILE 94 HB 0.03 0.04 0.16 -0.04 1.89 2.07 2qtdA1 ILE 94 HG12 0.12 -0.04 -0.07 -0.04 1.49 1.46 2qtdA1 ILE 94 HG13 0.20 0.06 0.02 -0.04 1.21 1.45 2qtdA1 ILE 94 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.84 2qtdA1 ILE 94 HD13 0.05 0.01 -0.19 -0.04 0.88 0.70 2qtdA1 GLU 95 H -0.05 0.42 -0.27 -0.55 8.60 8.16 2qtdA1 GLU 95 HA -0.05 0.06 0.40 -0.75 4.29 3.93 2qtdA1 GLU 95 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 2qtdA1 GLU 95 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.95 2qtdA1 GLU 95 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.28 2qtdA1 GLU 95 HG3 -0.01 0.06 0.04 -0.04 2.34 2.38 2qtdA1 GLY 96 H -0.21 0.42 -0.50 -0.55 8.43 7.60 2qtdA1 GLY 96 HA2 -0.23 0.04 0.28 -0.51 4.01 3.60 2qtdA1 GLY 96 HA3 -0.11 0.07 0.55 -0.51 4.01 4.01 2qtdA1 GLU 97 H -0.08 0.54 0.02 -0.55 8.60 8.54 2qtdA1 GLU 97 HA -0.01 0.18 0.47 -0.75 4.29 4.17 2qtdA1 GLU 97 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 2qtdA1 GLU 97 HB3 0.00 -0.07 0.08 -0.04 1.99 1.96 2qtdA1 GLU 97 HG2 -0.01 0.05 -0.20 -0.04 2.34 2.14 2qtdA1 GLU 97 HG3 -0.03 0.07 -0.33 -0.04 2.34 2.02 2qtdA1 LEU 98 H -0.04 0.15 -0.15 -0.55 8.37 7.77 2qtdA1 LEU 98 HA 0.10 0.09 0.73 -0.75 4.35 4.51 2qtdA1 LEU 98 HB2 0.04 0.00 -0.07 -0.04 1.64 1.57 2qtdA1 LEU 98 HB3 0.22 0.08 -0.07 -0.04 1.64 1.84 2qtdA1 LEU 98 HG 0.06 -0.08 -0.31 -0.04 1.64 1.26 2qtdA1 LEU 98 HD13 0.15 0.00 -0.16 -0.04 0.93 0.89 2qtdA1 LEU 98 HD23 0.07 0.07 -0.05 -0.04 0.89 0.93 2qtdA1 SER 99 H 0.16 0.14 0.17 -0.55 8.46 8.39 2qtdA1 SER 99 HA 0.13 0.00 0.60 -0.75 4.49 4.47 2qtdA1 SER 99 HB2 0.11 0.00 0.11 -0.04 3.95 4.14 2qtdA1 SER 99 HB3 0.06 0.00 0.02 -0.04 3.93 3.96 2qtdA1 LYS 100 H 0.07 0.19 0.16 -0.55 8.42 8.29 2qtdA1 LYS 100 HA -0.28 0.18 0.73 -0.75 4.32 4.19 2qtdA1 LYS 100 HB2 -0.09 0.03 0.05 -0.04 1.87 1.81 2qtdA1 LYS 100 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.77 2qtdA1 LYS 100 HG2 -0.12 0.13 -0.11 -0.04 1.46 1.31 2qtdA1 LYS 100 HG3 -0.50 -0.03 0.00 -0.04 1.46 0.89 2qtdA1 LYS 100 HD2 -0.07 -0.00 -0.01 -0.04 1.69 1.56 2qtdA1 LYS 100 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.55 2qtdA1 LYS 100 HE2 -0.06 0.06 0.02 -0.04 2.99 2.96 2qtdA1 LYS 100 HE3 -0.14 -0.09 0.05 -0.04 2.99 2.77 2qtdA1 ILE 101 H -0.06 0.77 0.34 -0.55 8.25 8.75 2qtdA1 ILE 101 HA -0.03 -0.01 0.48 -0.75 4.18 3.87 2qtdA1 ILE 101 HB 0.11 0.03 -0.02 -0.04 1.89 1.97 2qtdA1 ILE 101 HG12 0.04 0.02 -0.11 -0.04 1.49 1.39 2qtdA1 ILE 101 HG13 0.09 -0.00 -0.21 -0.04 1.21 1.06 2qtdA1 ILE 101 HG23 -0.16 -0.00 -0.34 -0.04 0.93 0.38 2qtdA1 ILE 101 HD13 0.13 -0.01 -0.33 -0.04 0.88 0.63 2qtdA1 SER 102 H -0.07 0.08 0.21 -0.55 8.46 8.13 2qtdA1 SER 102 HA 0.07 0.24 0.91 -0.75 4.49 4.95 2qtdA1 SER 102 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.88 2qtdA1 SER 102 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 2qtdA1 ASN 103 H -0.19 0.20 0.15 -0.55 8.53 8.14 2qtdA1 ASN 103 HA -0.47 0.19 0.41 -0.75 4.76 4.14 2qtdA1 ASN 103 HB2 -0.13 -0.04 0.02 -0.04 2.88 2.70 2qtdA1 ASN 103 HB3 -0.15 -0.04 -0.02 -0.04 2.79 2.55 2qtdA1 ASN 103 HD21 -0.04 0.01 0.05 -0.04 7.03 7.00 2qtdA1 ASN 103 HD22 -0.11 -0.06 0.11 -0.04 7.74 7.64 2qtdA1 PRO 104 HA -0.16 0.14 0.32 -0.51 4.44 4.23 2qtdA1 PRO 104 HB2 -0.06 0.10 0.06 -0.04 2.28 2.34 2qtdA1 PRO 104 HB3 -0.12 0.00 -0.12 -0.04 2.02 1.73 2qtdA1 PRO 104 HG2 -0.09 -0.01 0.00 -0.04 2.03 1.89 2qtdA1 PRO 104 HG3 -0.09 0.01 -0.15 -0.04 2.03 1.75 2qtdA1 PRO 104 HD2 -0.25 0.13 0.10 -0.04 3.68 3.62 2qtdA1 PRO 104 HD3 -0.81 0.19 -0.01 -0.04 3.65 2.98