============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 26 0.840 -16.864 10.388 0.808 -99.200 -91.000 PHE 38 1.000 5.733 5.082 -0.171 -99.200 -91.000 TYR 56 0.840 -15.056 -1.104 2.499 -99.200 -91.000 PHE 78 1.000 2.536 -1.779 -4.186 -99.200 -91.000 HIS 95 0.900 -6.322 -15.350 -7.307 -99.200 -91.000 PHE 100 1.000 -0.386 -5.139 -6.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t6rA2 MET 1 HA 0.00 -0.05 0.21 -0.75 4.52 3.93 1t6rA2 MET 1 HB2 0.02 -0.07 -0.01 -0.04 2.15 2.05 1t6rA2 MET 1 HB3 0.02 -0.00 0.05 -0.04 2.03 2.06 1t6rA2 MET 1 HG2 0.02 0.02 0.05 -0.04 2.63 2.69 1t6rA2 MET 1 HG3 0.03 -0.03 -0.13 -0.04 2.56 2.40 1t6rA2 MET 1 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1t6rA2 ASN 2 H -0.00 0.26 0.11 -0.55 8.53 8.36 1t6rA2 ASN 2 HA 0.01 -0.01 0.23 -0.75 4.76 4.25 1t6rA2 ASN 2 HB2 0.00 0.08 -0.12 -0.04 2.88 2.81 1t6rA2 ASN 2 HB3 -0.00 -0.01 -0.07 -0.04 2.79 2.67 1t6rA2 ASN 2 HD21 -0.00 0.03 -0.10 -0.04 7.03 6.91 1t6rA2 ASN 2 HD22 0.00 -0.00 0.05 -0.04 7.74 7.75 1t6rA2 ASN 3 H 0.00 0.13 0.06 -0.55 8.53 8.18 1t6rA2 ASN 3 HA -0.02 0.18 0.68 -0.75 4.76 4.85 1t6rA2 ASN 3 HB2 -0.03 0.06 -0.16 -0.04 2.88 2.70 1t6rA2 ASN 3 HB3 -0.01 -0.14 0.12 -0.04 2.79 2.72 1t6rA2 ASN 3 HD21 -0.01 -0.08 -0.11 -0.04 7.03 6.78 1t6rA2 ASN 3 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.61 1t6rA2 LEU 4 H 0.01 0.00 0.20 -0.55 8.37 8.03 1t6rA2 LEU 4 HA 0.00 0.26 0.73 -0.75 4.35 4.59 1t6rA2 LEU 4 HB2 0.02 -0.10 0.21 -0.04 1.64 1.72 1t6rA2 LEU 4 HB3 0.02 -0.07 0.18 -0.04 1.64 1.73 1t6rA2 LEU 4 HG 0.00 0.19 0.08 -0.04 1.64 1.87 1t6rA2 LEU 4 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 1t6rA2 LEU 4 HD23 0.01 -0.02 -0.24 -0.04 0.89 0.60 1t6rA2 LYS 5 H -0.01 0.69 0.47 -0.55 8.42 9.03 1t6rA2 LYS 5 HA -0.01 0.12 0.65 -0.75 4.32 4.33 1t6rA2 LYS 5 HB2 -0.01 0.05 -0.03 -0.04 1.87 1.84 1t6rA2 LYS 5 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 1t6rA2 LYS 5 HG2 -0.01 0.11 -0.01 -0.04 1.46 1.51 1t6rA2 LYS 5 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 1t6rA2 LYS 5 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1t6rA2 LYS 5 HD3 -0.02 -0.09 0.17 -0.04 1.68 1.70 1t6rA2 LYS 5 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 1t6rA2 LYS 5 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 1t6rA2 LEU 6 H -0.03 0.31 0.14 -0.55 8.37 8.24 1t6rA2 LEU 6 HA -0.07 0.23 0.69 -0.75 4.35 4.45 1t6rA2 LEU 6 HB2 -0.06 0.01 0.00 -0.04 1.64 1.55 1t6rA2 LEU 6 HB3 -0.13 0.00 -0.17 -0.04 1.64 1.30 1t6rA2 LEU 6 HG -0.04 0.03 -0.50 -0.04 1.64 1.09 1t6rA2 LEU 6 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.70 1t6rA2 LEU 6 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 1t6rA2 ASP 7 H -0.08 0.54 0.04 -0.55 8.40 8.35 1t6rA2 ASP 7 HA -0.06 0.21 0.95 -0.75 4.63 4.98 1t6rA2 ASP 7 HB2 -0.04 0.03 0.05 -0.04 2.71 2.71 1t6rA2 ASP 7 HB3 -0.04 -0.07 0.21 -0.04 2.70 2.75 1t6rA2 ILE 8 H -0.10 0.24 -0.03 -0.55 8.25 7.82 1t6rA2 ILE 8 HA -0.22 0.09 0.72 -0.75 4.18 4.02 1t6rA2 ILE 8 HB -0.06 0.02 0.11 -0.04 1.89 1.91 1t6rA2 ILE 8 HG12 -0.69 -0.01 -0.10 -0.04 1.49 0.65 1t6rA2 ILE 8 HG13 -0.22 -0.08 -0.19 -0.04 1.21 0.68 1t6rA2 ILE 8 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.73 1t6rA2 ILE 8 HD13 -0.03 0.02 -0.04 -0.04 0.88 0.78 1t6rA2 VAL 9 H -0.06 0.78 0.47 -0.55 8.24 8.88 1t6rA2 VAL 9 HA -0.00 0.07 0.80 -0.75 4.13 4.24 1t6rA2 VAL 9 HB -0.02 0.05 0.11 -0.04 2.12 2.22 1t6rA2 VAL 9 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1t6rA2 VAL 9 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.64 1t6rA2 GLU 10 H 0.02 0.06 0.03 -0.55 8.60 8.16 1t6rA2 GLU 10 HA 0.04 0.35 0.92 -0.75 4.29 4.85 1t6rA2 GLU 10 HB2 0.03 -0.12 0.16 -0.04 2.09 2.13 1t6rA2 GLU 10 HB3 0.04 0.16 0.13 -0.04 1.99 2.28 1t6rA2 GLU 10 HG2 0.08 0.01 -0.04 -0.04 2.34 2.35 1t6rA2 GLU 10 HG3 0.09 0.05 -0.42 -0.04 2.34 2.02 1t6rA2 GLN 11 H 0.02 0.07 0.08 -0.55 8.47 8.10 1t6rA2 GLN 11 HA 0.02 0.08 0.22 -0.75 4.36 3.93 1t6rA2 GLN 11 HB2 0.01 0.13 0.04 -0.04 2.15 2.29 1t6rA2 GLN 11 HB3 0.01 -0.10 0.20 -0.04 2.02 2.08 1t6rA2 GLN 11 HG2 0.01 0.04 0.06 -0.04 2.40 2.46 1t6rA2 GLN 11 HG3 0.01 -0.05 0.01 -0.04 2.39 2.33 1t6rA2 GLN 11 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1t6rA2 GLN 11 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1t6rA2 ASP 12 H 0.01 0.07 0.10 -0.55 8.40 8.04 1t6rA2 ASP 12 HA 0.01 0.02 0.35 -0.75 4.63 4.26 1t6rA2 ASP 12 HB2 0.01 -0.02 0.20 -0.04 2.71 2.86 1t6rA2 ASP 12 HB3 0.01 0.03 0.15 -0.04 2.70 2.86 1t6rA2 ASP 13 H 0.02 -0.06 0.30 -0.55 8.40 8.11 1t6rA2 ASP 13 HA 0.02 0.12 0.30 -0.75 4.63 4.32 1t6rA2 ASP 13 HB2 0.02 -0.01 0.18 -0.04 2.71 2.85 1t6rA2 ASP 13 HB3 0.01 0.07 -0.01 -0.04 2.70 2.74 1t6rA2 LYS 14 H 0.03 0.05 0.19 -0.55 8.42 8.12 1t6rA2 LYS 14 HA 0.04 0.15 0.62 -0.75 4.32 4.38 1t6rA2 LYS 14 HB2 0.03 -0.07 0.08 -0.04 1.87 1.86 1t6rA2 LYS 14 HB3 0.03 0.00 -0.07 -0.04 1.79 1.72 1t6rA2 LYS 14 HG2 0.05 0.08 -0.15 -0.04 1.46 1.41 1t6rA2 LYS 14 HG3 0.04 0.08 -0.04 -0.04 1.46 1.50 1t6rA2 LYS 14 HD2 0.03 -0.08 -0.05 -0.04 1.69 1.54 1t6rA2 LYS 14 HD3 0.03 -0.06 -0.08 -0.04 1.68 1.53 1t6rA2 LYS 14 HE2 0.02 0.09 0.07 -0.04 2.99 3.13 1t6rA2 LYS 14 HE3 0.03 0.26 -0.04 -0.04 2.99 3.19 1t6rA2 ALA 15 H 0.07 0.30 0.20 -0.55 8.40 8.43 1t6rA2 ALA 15 HA 0.09 0.26 0.75 -0.75 4.34 4.68 1t6rA2 ALA 15 HB3 0.21 0.04 0.13 -0.04 1.41 1.75 1t6rA2 ILE 16 H 0.05 0.84 0.31 -0.55 8.25 8.90 1t6rA2 ILE 16 HA 0.05 0.27 0.97 -0.75 4.18 4.72 1t6rA2 ILE 16 HB 0.00 0.01 0.07 -0.04 1.89 1.93 1t6rA2 ILE 16 HG12 0.03 0.01 -0.14 -0.04 1.49 1.36 1t6rA2 ILE 16 HG13 0.04 -0.04 -0.44 -0.04 1.21 0.72 1t6rA2 ILE 16 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.81 1t6rA2 ILE 16 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 1t6rA2 VAL 17 H -0.04 0.49 0.29 -0.55 8.24 8.43 1t6rA2 VAL 17 HA -0.20 0.34 0.93 -0.75 4.13 4.44 1t6rA2 VAL 17 HB -0.85 0.05 -0.12 -0.04 2.12 1.16 1t6rA2 VAL 17 HG13 -0.39 -0.01 -0.01 -0.04 0.97 0.51 1t6rA2 VAL 17 HG23 -0.39 -0.03 -0.30 -0.04 0.95 0.19 1t6rA2 ARG 18 H -0.09 0.71 0.17 -0.55 8.46 8.69 1t6rA2 ARG 18 HA -0.03 0.07 0.75 -0.75 4.34 4.37 1t6rA2 ARG 18 HB2 -0.04 -0.03 0.24 -0.04 1.90 2.02 1t6rA2 ARG 18 HB3 -0.03 0.07 0.05 -0.04 1.80 1.85 1t6rA2 ARG 18 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.57 1t6rA2 ARG 18 HG3 -0.03 0.05 -0.00 -0.04 1.67 1.64 1t6rA2 ARG 18 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.15 1t6rA2 ARG 18 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1t6rA2 VAL 19 H -0.03 0.55 0.39 -0.55 8.24 8.60 1t6rA2 VAL 19 HA -0.04 0.13 0.76 -0.75 4.13 4.23 1t6rA2 VAL 19 HB 0.00 -0.03 0.19 -0.04 2.12 2.24 1t6rA2 VAL 19 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1t6rA2 VAL 19 HG23 -0.01 0.02 0.02 -0.04 0.95 0.95 1t6rA2 GLN 20 H -0.01 0.64 0.23 -0.55 8.47 8.78 1t6rA2 GLN 20 HA -0.00 0.04 0.69 -0.75 4.36 4.33 1t6rA2 GLN 20 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.09 1t6rA2 GLN 20 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 1t6rA2 GLN 20 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.30 1t6rA2 GLN 20 HG3 -0.02 0.10 -0.63 -0.04 2.39 1.80 1t6rA2 GLN 20 HE21 -0.03 0.12 -0.23 -0.04 6.97 6.79 1t6rA2 GLN 20 HE22 -0.02 0.00 -0.15 -0.04 7.69 7.48 1t6rA2 GLY 21 H 0.01 0.24 0.07 -0.55 8.43 8.21 1t6rA2 GLY 21 HA2 0.01 0.06 0.30 -0.51 4.01 3.88 1t6rA2 GLY 21 HA3 0.01 0.11 0.69 -0.51 4.01 4.32 1t6rA2 ASP 22 H 0.03 0.15 0.17 -0.55 8.40 8.21 1t6rA2 ASP 22 HA 0.08 0.12 0.82 -0.75 4.63 4.90 1t6rA2 ASP 22 HB2 0.05 0.02 0.06 -0.04 2.71 2.79 1t6rA2 ASP 22 HB3 0.16 -0.02 0.15 -0.04 2.70 2.95 1t6rA2 ILE 23 H 0.22 0.56 0.19 -0.55 8.25 8.67 1t6rA2 ILE 23 HA 0.10 0.06 0.95 -0.75 4.18 4.54 1t6rA2 ILE 23 HB 0.05 0.08 0.30 -0.04 1.89 2.28 1t6rA2 ILE 23 HG12 0.05 0.06 -0.24 -0.04 1.49 1.32 1t6rA2 ILE 23 HG13 0.06 -0.07 -0.56 -0.04 1.21 0.60 1t6rA2 ILE 23 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.87 1t6rA2 ILE 23 HD13 0.03 0.03 -0.08 -0.04 0.88 0.82 1t6rA2 ASP 24 H 0.14 0.06 0.19 -0.55 8.40 8.25 1t6rA2 ASP 24 HA 0.20 0.13 0.65 -0.75 4.63 4.86 1t6rA2 ASP 24 HB2 0.19 0.08 0.19 -0.04 2.71 3.13 1t6rA2 ASP 24 HB3 0.24 0.13 -0.10 -0.04 2.70 2.93 1t6rA2 ALA 25 H 0.10 0.27 0.15 -0.55 8.40 8.38 1t6rA2 ALA 25 HA 0.02 0.08 0.49 -0.75 4.34 4.18 1t6rA2 ALA 25 HB3 -0.03 0.06 0.11 -0.04 1.41 1.51 1t6rA2 TYR 26 H 0.20 -0.12 -0.38 -0.55 8.29 7.44 1t6rA2 TYR 26 HA 0.01 0.26 0.74 -0.75 4.56 4.82 1t6rA2 TYR 26 HB2 0.01 -0.12 0.06 -0.04 3.06 2.97 1t6rA2 TYR 26 HB3 0.01 0.07 -0.06 -0.04 2.98 2.95 1t6rA2 TYR 26 HD2 0.00 -0.04 0.01 -0.04 7.15 7.08 1t6rA2 TYR 26 HE2 -0.00 0.04 -0.01 -0.04 6.85 6.84 1t6rA2 ASN 27 H 0.14 -0.08 -0.11 -0.55 8.53 7.94 1t6rA2 ASN 27 HA 0.08 0.24 0.47 -0.75 4.76 4.80 1t6rA2 ASN 27 HB2 0.10 -0.41 0.23 -0.04 2.88 2.76 1t6rA2 ASN 27 HB3 0.06 0.15 0.10 -0.04 2.79 3.06 1t6rA2 ASN 27 HD21 0.07 -0.16 -0.21 -0.04 7.03 6.69 1t6rA2 ASN 27 HD22 0.02 0.04 -0.03 -0.04 7.74 7.72 1t6rA2 SER 28 H 0.07 0.58 0.28 -0.55 8.46 8.84 1t6rA2 SER 28 HA 0.03 0.07 0.47 -0.75 4.49 4.30 1t6rA2 SER 28 HB2 0.02 0.15 -0.23 -0.04 3.95 3.86 1t6rA2 SER 28 HB3 0.04 -0.12 -0.10 -0.04 3.93 3.71 1t6rA2 SER 29 H 0.03 0.07 -0.37 -0.55 8.46 7.64 1t6rA2 SER 29 HA 0.00 0.07 0.35 -0.75 4.49 4.17 1t6rA2 SER 29 HB2 0.02 -0.06 -0.46 -0.04 3.95 3.41 1t6rA2 SER 29 HB3 0.00 0.08 -0.05 -0.04 3.93 3.93 1t6rA2 GLU 30 H 0.03 0.27 -0.33 -0.55 8.60 8.02 1t6rA2 GLU 30 HA 0.01 0.14 0.65 -0.75 4.29 4.33 1t6rA2 GLU 30 HB2 0.03 -0.00 0.19 -0.04 2.09 2.27 1t6rA2 GLU 30 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 1t6rA2 GLU 30 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.18 1t6rA2 GLU 30 HG3 0.04 0.01 0.03 -0.04 2.34 2.37 1t6rA2 LEU 31 H 0.02 0.71 0.21 -0.55 8.37 8.77 1t6rA2 LEU 31 HA 0.01 0.03 0.46 -0.75 4.35 4.10 1t6rA2 LEU 31 HB2 0.02 0.00 0.05 -0.04 1.64 1.67 1t6rA2 LEU 31 HB3 0.02 -0.02 0.03 -0.04 1.64 1.64 1t6rA2 LEU 31 HG 0.01 0.01 0.02 -0.04 1.64 1.64 1t6rA2 LEU 31 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1t6rA2 LEU 31 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1t6rA2 LYS 32 H 0.01 0.49 -0.44 -0.55 8.42 7.93 1t6rA2 LYS 32 HA -0.03 0.04 0.56 -0.75 4.32 4.14 1t6rA2 LYS 32 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.86 1t6rA2 LYS 32 HB3 -0.01 0.10 0.07 -0.04 1.79 1.92 1t6rA2 LYS 32 HG2 -0.03 -0.05 -0.19 -0.04 1.46 1.15 1t6rA2 LYS 32 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.34 1t6rA2 LYS 32 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.56 1t6rA2 LYS 32 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 1t6rA2 LYS 32 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1t6rA2 LYS 32 HE3 -0.02 -0.03 -0.17 -0.04 2.99 2.74 1t6rA2 GLU 33 H -0.00 0.29 -0.06 -0.55 8.60 8.29 1t6rA2 GLU 33 HA -0.01 0.04 0.20 -0.75 4.29 3.77 1t6rA2 GLU 33 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 1t6rA2 GLU 33 HB3 -0.00 0.04 0.15 -0.04 1.99 2.14 1t6rA2 GLU 33 HG2 0.00 0.04 0.23 -0.04 2.34 2.57 1t6rA2 GLU 33 HG3 0.00 0.00 -0.16 -0.04 2.34 2.14 1t6rA2 GLN 34 H 0.01 0.39 -0.50 -0.55 8.47 7.82 1t6rA2 GLN 34 HA 0.02 0.11 0.61 -0.75 4.36 4.35 1t6rA2 GLN 34 HB2 0.01 0.03 0.01 -0.04 2.15 2.15 1t6rA2 GLN 34 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 1t6rA2 GLN 34 HG2 0.01 0.01 -0.05 -0.04 2.40 2.33 1t6rA2 GLN 34 HG3 0.01 0.10 -0.03 -0.04 2.39 2.43 1t6rA2 GLN 34 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.88 1t6rA2 GLN 34 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1t6rA2 LEU 35 H 0.02 0.39 -0.11 -0.55 8.37 8.12 1t6rA2 LEU 35 HA 0.21 -0.01 0.51 -0.75 4.35 4.31 1t6rA2 LEU 35 HB2 -0.02 0.25 0.30 -0.04 1.64 2.12 1t6rA2 LEU 35 HB3 -0.08 -0.03 -0.06 -0.04 1.64 1.44 1t6rA2 LEU 35 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 1t6rA2 LEU 35 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.94 1t6rA2 LEU 35 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1t6rA2 ARG 36 H -0.02 0.67 -0.09 -0.55 8.46 8.47 1t6rA2 ARG 36 HA -0.08 0.04 0.35 -0.75 4.34 3.89 1t6rA2 ARG 36 HB2 -0.04 0.06 -0.01 -0.04 1.90 1.86 1t6rA2 ARG 36 HB3 -0.02 0.11 -0.01 -0.04 1.80 1.83 1t6rA2 ARG 36 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.50 1t6rA2 ARG 36 HG3 -0.03 -0.04 -0.07 -0.04 1.67 1.49 1t6rA2 ARG 36 HD2 -0.03 0.04 -0.18 -0.04 3.22 3.01 1t6rA2 ARG 36 HD3 -0.05 0.02 0.01 -0.04 3.22 3.16 1t6rA2 ASN 37 H 0.01 0.20 -0.55 -0.55 8.53 7.64 1t6rA2 ASN 37 HA -0.00 0.08 0.58 -0.75 4.76 4.67 1t6rA2 ASN 37 HB2 0.02 0.15 0.25 -0.04 2.88 3.26 1t6rA2 ASN 37 HB3 0.05 -0.00 0.11 -0.04 2.79 2.90 1t6rA2 ASN 37 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 1t6rA2 ASN 37 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1t6rA2 PHE 38 H 0.15 0.72 0.07 -0.55 8.34 8.73 1t6rA2 PHE 38 HA -0.02 -0.03 0.24 -0.75 4.62 4.05 1t6rA2 PHE 38 HB2 -0.03 -0.04 0.07 -0.04 3.15 3.10 1t6rA2 PHE 38 HB3 -0.05 0.05 0.24 -0.04 3.06 3.25 1t6rA2 PHE 38 HD2 -0.04 -0.03 -0.04 -0.04 7.28 7.13 1t6rA2 PHE 38 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 1t6rA2 PHE 38 HZ 0.03 -0.02 -0.20 -0.04 7.32 7.08 1t6rA2 ILE 39 H -0.19 0.58 -0.26 -0.55 8.25 7.83 1t6rA2 ILE 39 HA -0.61 0.05 0.36 -0.75 4.18 3.23 1t6rA2 ILE 39 HB -0.25 0.06 -0.02 -0.04 1.89 1.64 1t6rA2 ILE 39 HG12 -0.88 -0.04 -0.13 -0.04 1.49 0.40 1t6rA2 ILE 39 HG13 -0.41 0.06 -0.02 -0.04 1.21 0.79 1t6rA2 ILE 39 HG23 -0.21 0.01 -0.23 -0.04 0.93 0.45 1t6rA2 ILE 39 HD13 -0.42 0.00 -0.07 -0.04 0.88 0.35 1t6rA2 SER 40 H -0.10 0.41 -0.33 -0.55 8.46 7.90 1t6rA2 SER 40 HA -0.07 0.09 0.66 -0.75 4.49 4.42 1t6rA2 SER 40 HB2 -0.05 0.00 0.14 -0.04 3.95 4.00 1t6rA2 SER 40 HB3 -0.03 0.07 0.13 -0.04 3.93 4.06 1t6rA2 THR 41 H -0.03 0.23 -0.22 -0.55 8.28 7.71 1t6rA2 THR 41 HA 0.00 0.09 0.28 -0.75 4.39 4.00 1t6rA2 THR 41 HB 0.09 -0.05 -0.05 -0.04 4.32 4.27 1t6rA2 THR 41 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.16 1t6rA2 THR 42 H -0.11 0.43 -0.15 -0.55 8.28 7.90 1t6rA2 THR 42 HA 0.05 -0.07 0.26 -0.75 4.39 3.88 1t6rA2 THR 42 HB -0.01 -0.03 -0.01 -0.04 4.32 4.23 1t6rA2 THR 42 HG23 -0.41 0.05 0.01 -0.04 1.22 0.82 1t6rA2 SER 43 H 0.02 0.13 0.20 -0.55 8.46 8.26 1t6rA2 SER 43 HA -0.01 0.14 0.35 -0.75 4.49 4.22 1t6rA2 SER 43 HB2 0.02 -0.07 0.05 -0.04 3.95 3.90 1t6rA2 SER 43 HB3 0.01 -0.02 0.13 -0.04 3.93 4.00 1t6rA2 LYS 44 H 0.01 0.05 -0.70 -0.55 8.42 7.23 1t6rA2 LYS 44 HA 0.02 0.06 0.66 -0.75 4.32 4.31 1t6rA2 LYS 44 HB2 0.05 0.05 0.01 -0.04 1.87 1.94 1t6rA2 LYS 44 HB3 0.04 0.21 -0.01 -0.04 1.79 1.99 1t6rA2 LYS 44 HG2 0.06 -0.14 -0.07 -0.04 1.46 1.27 1t6rA2 LYS 44 HG3 0.06 0.14 -0.28 -0.04 1.46 1.34 1t6rA2 LYS 44 HD2 0.02 0.00 -0.45 -0.04 1.69 1.23 1t6rA2 LYS 44 HD3 0.03 -0.13 -0.12 -0.04 1.68 1.42 1t6rA2 LYS 44 HE2 0.03 0.31 -0.18 -0.04 2.99 3.11 1t6rA2 LYS 44 HE3 0.02 -0.06 -0.16 -0.04 2.99 2.75 1t6rA2 LYS 45 H 0.01 0.15 0.16 -0.55 8.42 8.19 1t6rA2 LYS 45 HA -0.01 0.22 0.61 -0.75 4.32 4.39 1t6rA2 LYS 45 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1t6rA2 LYS 45 HB3 0.01 -0.05 0.15 -0.04 1.79 1.85 1t6rA2 LYS 45 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 1t6rA2 LYS 45 HG3 -0.00 0.21 0.15 -0.04 1.46 1.77 1t6rA2 LYS 45 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 1t6rA2 LYS 45 HD3 -0.01 0.03 -0.30 -0.04 1.68 1.37 1t6rA2 LYS 45 HE2 0.01 -0.09 0.10 -0.04 2.99 2.96 1t6rA2 LYS 45 HE3 0.00 -0.06 0.05 -0.04 2.99 2.94 1t6rA2 LYS 46 H 0.03 0.11 -0.35 -0.55 8.42 7.65 1t6rA2 LYS 46 HA 0.04 0.20 0.85 -0.75 4.32 4.65 1t6rA2 LYS 46 HB2 0.04 0.01 -0.01 -0.04 1.87 1.86 1t6rA2 LYS 46 HB3 0.03 0.04 0.00 -0.04 1.79 1.82 1t6rA2 LYS 46 HG2 0.04 -0.02 0.22 -0.04 1.46 1.66 1t6rA2 LYS 46 HG3 0.03 -0.07 -0.07 -0.04 1.46 1.31 1t6rA2 LYS 46 HD2 0.02 -0.17 0.03 -0.04 1.69 1.53 1t6rA2 LYS 46 HD3 0.02 0.19 0.01 -0.04 1.68 1.87 1t6rA2 LYS 46 HE2 0.02 0.05 -0.07 -0.04 2.99 2.95 1t6rA2 LYS 46 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 1t6rA2 ILE 47 H 0.08 0.60 0.29 -0.55 8.25 8.67 1t6rA2 ILE 47 HA 0.18 0.14 0.85 -0.75 4.18 4.60 1t6rA2 ILE 47 HB 0.13 0.13 0.09 -0.04 1.89 2.19 1t6rA2 ILE 47 HG12 -0.26 -0.03 -0.16 -0.04 1.49 1.00 1t6rA2 ILE 47 HG13 -0.11 -0.05 -0.11 -0.04 1.21 0.90 1t6rA2 ILE 47 HG23 0.33 -0.04 -0.18 -0.04 0.93 1.00 1t6rA2 ILE 47 HD13 -0.04 0.06 -0.49 -0.04 0.88 0.38 1t6rA2 VAL 48 H 0.18 0.65 0.21 -0.55 8.24 8.74 1t6rA2 VAL 48 HA 0.09 0.15 0.63 -0.75 4.13 4.25 1t6rA2 VAL 48 HB 0.07 0.04 0.17 -0.04 2.12 2.36 1t6rA2 VAL 48 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.70 1t6rA2 VAL 48 HG23 0.05 0.03 -0.30 -0.04 0.95 0.70 1t6rA2 LEU 49 H 0.15 0.77 0.23 -0.55 8.37 8.97 1t6rA2 LEU 49 HA 0.10 0.08 0.75 -0.75 4.35 4.52 1t6rA2 LEU 49 HB2 0.39 0.15 0.12 -0.04 1.64 2.25 1t6rA2 LEU 49 HB3 0.19 -0.11 0.25 -0.04 1.64 1.93 1t6rA2 LEU 49 HG 0.09 -0.04 -0.09 -0.04 1.64 1.56 1t6rA2 LEU 49 HD13 0.06 0.03 0.01 -0.04 0.93 1.00 1t6rA2 LEU 49 HD23 0.18 -0.00 -0.04 -0.04 0.89 0.98 1t6rA2 ASP 50 H 0.01 0.52 0.35 -0.55 8.40 8.73 1t6rA2 ASP 50 HA 0.02 -0.00 0.41 -0.75 4.63 4.31 1t6rA2 ASP 50 HB2 0.00 0.05 -0.03 -0.04 2.71 2.69 1t6rA2 ASP 50 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 1t6rA2 LEU 51 H 0.02 0.64 0.22 -0.55 8.37 8.71 1t6rA2 LEU 51 HA 0.02 0.05 0.68 -0.75 4.35 4.34 1t6rA2 LEU 51 HB2 0.02 0.13 -0.01 -0.04 1.64 1.74 1t6rA2 LEU 51 HB3 0.03 -0.13 0.18 -0.04 1.64 1.68 1t6rA2 LEU 51 HG 0.04 0.19 -0.05 -0.04 1.64 1.79 1t6rA2 LEU 51 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1t6rA2 LEU 51 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 1t6rA2 SER 52 H 0.01 0.08 -0.19 -0.55 8.46 7.82 1t6rA2 SER 52 HA 0.01 0.19 0.36 -0.75 4.49 4.29 1t6rA2 SER 52 HB2 0.00 -0.07 0.11 -0.04 3.95 3.96 1t6rA2 SER 52 HB3 0.00 0.03 0.02 -0.04 3.93 3.95 1t6rA2 SER 53 H 0.01 0.02 -0.43 -0.55 8.46 7.51 1t6rA2 SER 53 HA 0.01 0.13 0.70 -0.75 4.49 4.58 1t6rA2 SER 53 HB2 0.00 0.09 0.12 -0.04 3.95 4.11 1t6rA2 SER 53 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 1t6rA2 VAL 54 H 0.02 0.05 -0.06 -0.55 8.24 7.70 1t6rA2 VAL 54 HA 0.04 0.16 0.33 -0.75 4.13 3.91 1t6rA2 VAL 54 HB 0.03 0.04 0.20 -0.04 2.12 2.34 1t6rA2 VAL 54 HG13 0.05 -0.07 -0.03 -0.04 0.97 0.88 1t6rA2 VAL 54 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 1t6rA2 SER 55 H 0.06 0.09 0.29 -0.55 8.46 8.35 1t6rA2 SER 55 HA 0.05 0.11 0.79 -0.75 4.49 4.68 1t6rA2 SER 55 HB2 0.07 -0.06 0.11 -0.04 3.95 4.02 1t6rA2 SER 55 HB3 0.06 -0.02 0.16 -0.04 3.93 4.08 1t6rA2 TYR 56 H 0.14 0.10 0.12 -0.55 8.29 8.10 1t6rA2 TYR 56 HA 0.01 0.17 0.78 -0.75 4.56 4.76 1t6rA2 TYR 56 HB2 0.01 0.17 -0.24 -0.04 3.06 2.96 1t6rA2 TYR 56 HB3 0.01 -0.12 -0.00 -0.04 2.98 2.82 1t6rA2 TYR 56 HD2 0.02 -0.05 -0.19 -0.04 7.15 6.88 1t6rA2 TYR 56 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 1t6rA2 MET 57 H -0.63 0.30 0.11 -0.55 8.47 7.70 1t6rA2 MET 57 HA -0.13 0.19 0.83 -0.75 4.52 4.65 1t6rA2 MET 57 HB2 -0.06 0.03 -0.06 -0.04 2.15 2.03 1t6rA2 MET 57 HB3 -0.13 0.02 0.06 -0.04 2.03 1.94 1t6rA2 MET 57 HG2 -0.07 0.08 -0.20 -0.04 2.63 2.40 1t6rA2 MET 57 HG3 -0.03 -0.11 0.01 -0.04 2.56 2.39 1t6rA2 MET 57 HE3 0.03 -0.00 -0.10 -0.04 2.10 2.00 1t6rA2 ASP 58 H -0.10 0.54 0.23 -0.55 8.40 8.54 1t6rA2 ASP 58 HA -0.19 0.29 0.66 -0.75 4.63 4.63 1t6rA2 ASP 58 HB2 0.25 0.04 0.23 -0.04 2.71 3.20 1t6rA2 ASP 58 HB3 0.07 -0.18 0.09 -0.04 2.70 2.64 1t6rA2 ALA 60 H 0.02 0.16 0.09 -0.55 8.40 8.12 1t6rA2 ALA 60 HA 0.02 0.06 0.28 -0.75 4.34 3.94 1t6rA2 ALA 60 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 1t6rA2 GLY 61 H 0.01 0.23 -1.53 -0.55 8.43 6.60 1t6rA2 GLY 61 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1t6rA2 GLY 61 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 1t6rA2 LEU 62 H 0.01 0.42 0.09 -0.55 8.37 8.34 1t6rA2 LEU 62 HA 0.07 0.09 0.32 -0.75 4.35 4.08 1t6rA2 LEU 62 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 1t6rA2 LEU 62 HB3 0.04 0.08 -0.08 -0.04 1.64 1.64 1t6rA2 LEU 62 HG -0.02 -0.01 -0.04 -0.04 1.64 1.53 1t6rA2 LEU 62 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1t6rA2 LEU 62 HD23 0.04 0.04 -0.08 -0.04 0.89 0.85 1t6rA2 GLY 63 H 0.04 0.08 -0.25 -0.55 8.43 7.75 1t6rA2 GLY 63 HA2 0.08 0.10 0.27 -0.51 4.01 3.95 1t6rA2 GLY 63 HA3 0.04 0.08 0.21 -0.51 4.01 3.83 1t6rA2 THR 64 H 0.03 0.24 -0.55 -0.55 8.28 7.45 1t6rA2 THR 64 HA -0.01 0.04 0.50 -0.75 4.39 4.17 1t6rA2 THR 64 HB 0.01 0.15 0.18 -0.04 4.32 4.62 1t6rA2 THR 64 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.03 1t6rA2 LEU 65 H 0.04 0.42 -0.13 -0.55 8.37 8.15 1t6rA2 LEU 65 HA -0.15 0.01 0.29 -0.75 4.35 3.74 1t6rA2 LEU 65 HB2 0.24 0.14 0.09 -0.04 1.64 2.08 1t6rA2 LEU 65 HB3 -0.25 0.01 0.02 -0.04 1.64 1.37 1t6rA2 LEU 65 HG 0.09 0.09 0.07 -0.04 1.64 1.85 1t6rA2 LEU 65 HD13 0.21 -0.01 -0.05 -0.04 0.93 1.04 1t6rA2 LEU 65 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.89 1t6rA2 VAL 66 H 0.12 0.23 -0.44 -0.55 8.24 7.60 1t6rA2 VAL 66 HA 0.34 0.07 0.48 -0.75 4.13 4.26 1t6rA2 VAL 66 HB 0.12 0.12 0.13 -0.04 2.12 2.45 1t6rA2 VAL 66 HG13 0.15 0.00 -0.01 -0.04 0.97 1.06 1t6rA2 VAL 66 HG23 0.28 0.02 -0.02 -0.04 0.95 1.19 1t6rA2 VAL 67 H -0.01 0.40 -0.17 -0.55 8.24 7.92 1t6rA2 VAL 67 HA -0.02 0.03 0.55 -0.75 4.13 3.94 1t6rA2 VAL 67 HB -0.05 0.13 0.25 -0.04 2.12 2.40 1t6rA2 VAL 67 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1t6rA2 VAL 67 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1t6rA2 ILE 68 H -0.18 0.61 -0.01 -0.55 8.25 8.12 1t6rA2 ILE 68 HA -0.30 0.01 0.18 -0.75 4.18 3.32 1t6rA2 ILE 68 HB -0.73 0.13 0.11 -0.04 1.89 1.36 1t6rA2 ILE 68 HG12 -0.19 -0.01 -0.33 -0.04 1.49 0.92 1t6rA2 ILE 68 HG13 -0.22 -0.04 -0.08 -0.04 1.21 0.83 1t6rA2 ILE 68 HG23 -1.05 -0.00 -0.12 -0.04 0.93 -0.28 1t6rA2 ILE 68 HD13 -0.12 -0.01 -0.03 -0.04 0.88 0.67 1t6rA2 LEU 69 H -0.27 0.48 -0.34 -0.55 8.37 7.69 1t6rA2 LEU 69 HA 0.12 0.03 0.48 -0.75 4.35 4.22 1t6rA2 LEU 69 HB2 0.16 0.02 0.09 -0.04 1.64 1.86 1t6rA2 LEU 69 HB3 0.21 0.13 0.15 -0.04 1.64 2.08 1t6rA2 LEU 69 HG 0.54 -0.04 -0.05 -0.04 1.64 2.05 1t6rA2 LEU 69 HD13 0.16 -0.01 -0.22 -0.04 0.93 0.82 1t6rA2 LEU 69 HD23 0.31 0.01 0.05 -0.04 0.89 1.21 1t6rA2 LYS 70 H 0.01 0.45 -0.05 -0.55 8.42 8.27 1t6rA2 LYS 70 HA 0.03 -0.00 0.51 -0.75 4.32 4.10 1t6rA2 LYS 70 HB2 -0.00 0.13 0.26 -0.04 1.87 2.21 1t6rA2 LYS 70 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1t6rA2 LYS 70 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 1t6rA2 LYS 70 HG3 0.02 -0.02 0.10 -0.04 1.46 1.52 1t6rA2 LYS 70 HD2 0.05 -0.04 0.03 -0.04 1.69 1.69 1t6rA2 LYS 70 HD3 0.08 -0.01 0.08 -0.04 1.68 1.78 1t6rA2 LYS 70 HE2 0.09 -0.05 0.01 -0.04 2.99 2.99 1t6rA2 LYS 70 HE3 0.04 0.10 0.00 -0.04 2.99 3.09 1t6rA2 ASP 71 H -0.10 0.47 -0.41 -0.55 8.40 7.82 1t6rA2 ASP 71 HA -0.06 -0.01 0.33 -0.75 4.63 4.13 1t6rA2 ASP 71 HB2 -0.15 0.01 0.03 -0.04 2.71 2.55 1t6rA2 ASP 71 HB3 -0.17 0.05 -0.05 -0.04 2.70 2.49 1t6rA2 ALA 72 H -0.13 0.47 -0.02 -0.55 8.40 8.18 1t6rA2 ALA 72 HA -0.08 0.03 0.42 -0.75 4.34 3.96 1t6rA2 ALA 72 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1t6rA2 LYS 73 H 0.01 0.56 -0.08 -0.55 8.42 8.36 1t6rA2 LYS 73 HA 0.02 0.04 0.45 -0.75 4.32 4.07 1t6rA2 LYS 73 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 1t6rA2 LYS 73 HB3 0.02 -0.05 0.09 -0.04 1.79 1.82 1t6rA2 LYS 73 HG2 0.07 0.17 0.05 -0.04 1.46 1.71 1t6rA2 LYS 73 HG3 0.06 -0.07 0.02 -0.04 1.46 1.42 1t6rA2 LYS 73 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 1t6rA2 LYS 73 HD3 0.06 0.10 -0.06 -0.04 1.68 1.75 1t6rA2 LYS 73 HE2 0.11 0.00 0.06 -0.04 2.99 3.12 1t6rA2 LYS 73 HE3 0.10 -0.04 0.01 -0.04 2.99 3.02 1t6rA2 ILE 74 H -0.02 0.56 -0.09 -0.55 8.25 8.16 1t6rA2 ILE 74 HA -0.01 -0.03 0.54 -0.75 4.18 3.93 1t6rA2 ILE 74 HB -0.04 0.11 0.23 -0.04 1.89 2.15 1t6rA2 ILE 74 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 1t6rA2 ILE 74 HG13 -0.01 0.07 0.08 -0.04 1.21 1.31 1t6rA2 ILE 74 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1t6rA2 ILE 74 HD13 -0.02 -0.05 -0.11 -0.04 0.88 0.66 1t6rA2 ASN 75 H -0.04 0.67 -0.05 -0.55 8.53 8.56 1t6rA2 ASN 75 HA -0.03 -0.03 0.27 -0.75 4.76 4.21 1t6rA2 ASN 75 HB2 -0.07 0.07 0.05 -0.04 2.88 2.89 1t6rA2 ASN 75 HB3 -0.06 0.04 0.04 -0.04 2.79 2.76 1t6rA2 ASN 75 HD21 -0.07 0.43 0.04 -0.04 7.03 7.39 1t6rA2 ASN 75 HD22 -0.07 -0.13 -0.11 -0.04 7.74 7.39 1t6rA2 GLY 76 H -0.02 0.12 -0.89 -0.55 8.43 7.09 1t6rA2 GLY 76 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.81 1t6rA2 GLY 76 HA3 -0.01 -0.05 0.42 -0.51 4.01 3.86 1t6rA2 LYS 77 H -0.01 0.60 0.09 -0.55 8.42 8.56 1t6rA2 LYS 77 HA 0.00 0.10 0.65 -0.75 4.32 4.31 1t6rA2 LYS 77 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 1t6rA2 LYS 77 HB3 -0.03 0.17 -0.22 -0.04 1.79 1.67 1t6rA2 LYS 77 HG2 -0.05 -0.09 -0.07 -0.04 1.46 1.21 1t6rA2 LYS 77 HG3 -0.09 -0.10 -0.20 -0.04 1.46 1.03 1t6rA2 LYS 77 HD2 -0.06 0.04 -0.43 -0.04 1.69 1.20 1t6rA2 LYS 77 HD3 -0.12 -0.02 -0.08 -0.04 1.68 1.42 1t6rA2 LYS 77 HE2 -0.14 -0.11 -0.01 -0.04 2.99 2.69 1t6rA2 LYS 77 HE3 -0.06 -0.03 -0.12 -0.04 2.99 2.74 1t6rA2 GLU 78 H 0.02 0.73 0.22 -0.55 8.60 9.03 1t6rA2 GLU 78 HA 0.06 0.08 0.58 -0.75 4.29 4.26 1t6rA2 GLU 78 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 1t6rA2 GLU 78 HB3 0.04 -0.10 0.31 -0.04 1.99 2.20 1t6rA2 GLU 78 HG2 0.03 0.02 -0.11 -0.04 2.34 2.23 1t6rA2 GLU 78 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 1t6rA2 PHE 79 H 0.18 0.24 0.18 -0.55 8.34 8.39 1t6rA2 PHE 79 HA -0.00 0.07 0.83 -0.75 4.62 4.76 1t6rA2 PHE 79 HB2 -0.07 0.02 0.01 -0.04 3.15 3.06 1t6rA2 PHE 79 HB3 -0.03 0.01 0.16 -0.04 3.06 3.17 1t6rA2 PHE 79 HD2 -0.09 0.02 -0.04 -0.04 7.28 7.13 1t6rA2 PHE 79 HE2 -0.82 0.01 -0.07 -0.04 7.38 6.46 1t6rA2 PHE 79 HZ -0.42 -0.12 -0.06 -0.04 7.32 6.67 1t6rA2 ILE 80 H 0.09 0.55 0.33 -0.55 8.25 8.67 1t6rA2 ILE 80 HA -0.26 0.50 0.78 -0.75 4.18 4.44 1t6rA2 ILE 80 HB 0.01 0.14 0.08 -0.04 1.89 2.08 1t6rA2 ILE 80 HG12 -0.03 -0.01 -0.19 -0.04 1.49 1.22 1t6rA2 ILE 80 HG13 -0.02 0.00 -0.83 -0.04 1.21 0.32 1t6rA2 ILE 80 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1t6rA2 ILE 80 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.74 1t6rA2 LEU 81 H -0.10 0.30 0.10 -0.55 8.37 8.13 1t6rA2 LEU 81 HA 0.04 0.11 0.99 -0.75 4.35 4.73 1t6rA2 LEU 81 HB2 0.00 -0.07 -0.14 -0.04 1.64 1.40 1t6rA2 LEU 81 HB3 0.04 -0.02 0.12 -0.04 1.64 1.74 1t6rA2 LEU 81 HG -0.23 0.11 -0.20 -0.04 1.64 1.28 1t6rA2 LEU 81 HD13 0.13 0.03 -0.11 -0.04 0.93 0.95 1t6rA2 LEU 81 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.87 1t6rA2 SER 82 H 0.03 0.58 0.31 -0.55 8.46 8.83 1t6rA2 SER 82 HA 0.01 0.25 0.82 -0.75 4.49 4.81 1t6rA2 SER 82 HB2 0.02 0.10 -0.58 -0.04 3.95 3.44 1t6rA2 SER 82 HB3 0.03 -0.01 -0.51 -0.04 3.93 3.40 1t6rA2 SER 83 H 0.01 0.40 0.14 -0.55 8.46 8.47 1t6rA2 SER 83 HA 0.01 0.20 0.35 -0.75 4.49 4.30 1t6rA2 SER 83 HB2 0.01 -0.23 -0.07 -0.04 3.95 3.63 1t6rA2 SER 83 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 1t6rA2 LEU 84 H 0.01 0.06 -0.14 -0.55 8.37 7.76 1t6rA2 LEU 84 HA 0.01 -0.03 0.27 -0.75 4.35 3.86 1t6rA2 LEU 84 HB2 0.00 0.01 0.09 -0.04 1.64 1.71 1t6rA2 LEU 84 HB3 0.00 -0.04 0.02 -0.04 1.64 1.59 1t6rA2 LEU 84 HG 0.01 -0.00 -0.30 -0.04 1.64 1.30 1t6rA2 LEU 84 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.74 1t6rA2 LEU 84 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 1t6rA2 LYS 85 H 0.01 0.16 0.27 -0.55 8.42 8.31 1t6rA2 LYS 85 HA 0.01 0.15 0.58 -0.75 4.32 4.30 1t6rA2 LYS 85 HB2 0.02 0.14 0.22 -0.04 1.87 2.21 1t6rA2 LYS 85 HB3 0.02 -0.18 0.14 -0.04 1.79 1.73 1t6rA2 LYS 85 HG2 0.01 -0.04 0.04 -0.04 1.46 1.44 1t6rA2 LYS 85 HG3 0.01 0.17 -0.06 -0.04 1.46 1.54 1t6rA2 LYS 85 HD2 0.02 0.02 -0.19 -0.04 1.69 1.50 1t6rA2 LYS 85 HD3 0.02 -0.13 0.03 -0.04 1.68 1.56 1t6rA2 LYS 85 HE2 0.01 0.14 -0.34 -0.04 2.99 2.77 1t6rA2 LYS 85 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.86 1t6rA2 GLU 86 H 0.01 0.21 0.14 -0.55 8.60 8.42 1t6rA2 GLU 86 HA 0.00 0.11 0.08 -0.75 4.29 3.73 1t6rA2 GLU 86 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 1t6rA2 GLU 86 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 1t6rA2 GLU 86 HG2 0.01 0.04 0.05 -0.04 2.34 2.41 1t6rA2 GLU 86 HG3 0.02 -0.10 0.08 -0.04 2.34 2.29 1t6rA2 SER 87 H 0.01 0.08 -0.17 -0.55 8.46 7.85 1t6rA2 SER 87 HA -0.00 0.14 0.63 -0.75 4.49 4.50 1t6rA2 SER 87 HB2 0.03 0.10 0.17 -0.04 3.95 4.21 1t6rA2 SER 87 HB3 0.01 -0.11 -0.01 -0.04 3.93 3.78 1t6rA2 ILE 88 H 0.00 0.13 -0.18 -0.55 8.25 7.65 1t6rA2 ILE 88 HA -0.03 -0.01 0.12 -0.75 4.18 3.51 1t6rA2 ILE 88 HB 0.01 0.00 0.11 -0.04 1.89 1.97 1t6rA2 ILE 88 HG12 0.02 0.30 -0.16 -0.04 1.49 1.61 1t6rA2 ILE 88 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 1t6rA2 ILE 88 HG23 0.02 0.01 -0.12 -0.04 0.93 0.79 1t6rA2 ILE 88 HD13 -0.03 -0.01 -0.38 -0.04 0.88 0.41 1t6rA2 SER 89 H 0.00 0.57 -0.18 -0.55 8.46 8.30 1t6rA2 SER 89 HA -0.00 -0.04 0.27 -0.75 4.49 3.96 1t6rA2 SER 89 HB2 0.00 0.11 -0.19 -0.04 3.95 3.82 1t6rA2 SER 89 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.84 1t6rA2 ARG 90 H -0.01 0.38 -0.23 -0.55 8.46 8.04 1t6rA2 ARG 90 HA -0.03 -0.00 0.28 -0.75 4.34 3.84 1t6rA2 ARG 90 HB2 -0.01 0.25 0.21 -0.04 1.90 2.31 1t6rA2 ARG 90 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.74 1t6rA2 ARG 90 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.65 1t6rA2 ARG 90 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1t6rA2 ARG 90 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1t6rA2 ARG 90 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 1t6rA2 ILE 91 H -0.03 0.51 -0.33 -0.55 8.25 7.85 1t6rA2 ILE 91 HA -0.06 -0.01 0.40 -0.75 4.18 3.76 1t6rA2 ILE 91 HB -0.04 0.12 0.09 -0.04 1.89 2.02 1t6rA2 ILE 91 HG12 -0.07 -0.03 0.03 -0.04 1.49 1.38 1t6rA2 ILE 91 HG13 -0.05 0.16 -0.01 -0.04 1.21 1.27 1t6rA2 ILE 91 HG23 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1t6rA2 ILE 91 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 1t6rA2 LEU 92 H -0.03 0.62 -0.06 -0.55 8.37 8.35 1t6rA2 LEU 92 HA -0.02 -0.01 0.46 -0.75 4.35 4.02 1t6rA2 LEU 92 HB2 -0.02 0.23 0.11 -0.04 1.64 1.92 1t6rA2 LEU 92 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.45 1t6rA2 LEU 92 HG 0.04 -0.00 -0.10 -0.04 1.64 1.54 1t6rA2 LEU 92 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.94 1t6rA2 LEU 92 HD23 0.02 -0.04 -0.21 -0.04 0.89 0.63 1t6rA2 LYS 93 H -0.06 0.44 -0.14 -0.55 8.42 8.11 1t6rA2 LYS 93 HA -0.12 -0.07 0.54 -0.75 4.32 3.91 1t6rA2 LYS 93 HB2 -0.06 0.13 0.07 -0.04 1.87 1.97 1t6rA2 LYS 93 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.79 1t6rA2 LYS 93 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.39 1t6rA2 LYS 93 HG3 -0.03 -0.09 -0.06 -0.04 1.46 1.23 1t6rA2 LYS 93 HD2 -0.03 0.15 -0.10 -0.04 1.69 1.67 1t6rA2 LYS 93 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 1t6rA2 LYS 93 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.86 1t6rA2 LYS 93 HE3 -0.01 -0.16 -0.25 -0.04 2.99 2.53 1t6rA2 LEU 94 H -0.13 0.28 -0.34 -0.55 8.37 7.63 1t6rA2 LEU 94 HA -0.21 0.06 0.49 -0.75 4.35 3.93 1t6rA2 LEU 94 HB2 -0.09 0.12 0.28 -0.04 1.64 1.90 1t6rA2 LEU 94 HB3 -0.09 -0.04 0.06 -0.04 1.64 1.53 1t6rA2 LEU 94 HG -0.06 -0.01 0.04 -0.04 1.64 1.58 1t6rA2 LEU 94 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1t6rA2 LEU 94 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 1t6rA2 THR 95 H -0.15 0.31 0.02 -0.55 8.28 7.91 1t6rA2 THR 95 HA -0.08 0.11 0.43 -0.75 4.39 4.09 1t6rA2 THR 95 HB -0.04 0.01 0.09 -0.04 4.32 4.34 1t6rA2 THR 95 HG23 -0.02 -0.02 -0.00 -0.04 1.22 1.14 1t6rA2 HIS 96 H -0.61 0.25 -1.11 -0.55 8.41 6.40 1t6rA2 HIS 96 HA -0.07 0.00 0.27 -0.75 4.63 4.07 1t6rA2 HIS 96 HB2 -0.06 0.09 -0.00 -0.04 3.26 3.25 1t6rA2 HIS 96 HB3 -0.06 -0.07 0.15 -0.04 3.20 3.18 1t6rA2 HIS 96 HD2 -0.04 -0.10 0.07 -0.04 6.97 6.86 1t6rA2 HIS 96 HE1 -0.02 -0.07 0.07 -0.04 7.75 7.69 1t6rA2 LEU 97 H -0.16 0.46 -0.21 -0.55 8.37 7.91 1t6rA2 LEU 97 HA -0.46 0.13 0.50 -0.75 4.35 3.77 1t6rA2 LEU 97 HB2 -0.15 0.03 0.07 -0.04 1.64 1.55 1t6rA2 LEU 97 HB3 -0.81 -0.03 0.04 -0.04 1.64 0.80 1t6rA2 LEU 97 HG -0.12 -0.00 -0.13 -0.04 1.64 1.35 1t6rA2 LEU 97 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.01 1t6rA2 LEU 97 HD23 -0.24 0.03 -0.05 -0.04 0.89 0.58 1t6rA2 ASP 98 H -0.12 0.16 -0.40 -0.55 8.40 7.50 1t6rA2 ASP 98 HA -0.09 0.31 0.14 -0.75 4.63 4.25 1t6rA2 ASP 98 HB2 -0.04 0.02 -0.07 -0.04 2.71 2.58 1t6rA2 ASP 98 HB3 -0.05 -0.08 -0.19 -0.04 2.70 2.33 1t6rA2 LYS 99 H -0.11 0.18 -0.69 -0.55 8.42 7.24 1t6rA2 LYS 99 HA -0.05 0.15 0.75 -0.75 4.32 4.42 1t6rA2 LYS 99 HB2 -0.04 0.02 0.08 -0.04 1.87 1.88 1t6rA2 LYS 99 HB3 -0.03 -0.03 -0.03 -0.04 1.79 1.65 1t6rA2 LYS 99 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.32 1t6rA2 LYS 99 HG3 -0.08 0.10 -0.07 -0.04 1.46 1.37 1t6rA2 LYS 99 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 1t6rA2 LYS 99 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.54 1t6rA2 LYS 99 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 1t6rA2 LYS 99 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 1t6rA2 ILE 100 H -0.26 0.35 -0.13 -0.55 8.25 7.67 1t6rA2 ILE 100 HA -0.08 0.15 0.75 -0.75 4.18 4.25 1t6rA2 ILE 100 HB -0.74 -0.02 0.27 -0.04 1.89 1.36 1t6rA2 ILE 100 HG12 -0.09 0.01 -0.00 -0.04 1.49 1.37 1t6rA2 ILE 100 HG13 -0.16 -0.01 -0.01 -0.04 1.21 0.99 1t6rA2 ILE 100 HG23 0.02 -0.00 -0.01 -0.04 0.93 0.90 1t6rA2 ILE 100 HD13 -0.15 -0.01 -0.01 -0.04 0.88 0.67 1t6rA2 PHE 101 H -0.55 0.46 0.20 -0.55 8.34 7.90 1t6rA2 PHE 101 HA -0.25 0.29 0.67 -0.75 4.62 4.58 1t6rA2 PHE 101 HB2 -0.37 -0.01 -0.01 -0.04 3.15 2.72 1t6rA2 PHE 101 HB3 -1.11 0.01 -0.01 -0.04 3.06 1.91 1t6rA2 PHE 101 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.11 1t6rA2 PHE 101 HE2 0.10 -0.03 -0.06 -0.04 7.38 7.35 1t6rA2 PHE 101 HZ 0.10 -0.07 -0.26 -0.04 7.32 7.05 1t6rA2 LYS 102 H -0.06 0.04 -0.96 -0.55 8.42 6.88 1t6rA2 LYS 102 HA -0.04 0.15 0.16 -0.75 4.32 3.84 1t6rA2 LYS 102 HB2 -0.03 0.05 -0.21 -0.04 1.87 1.64 1t6rA2 LYS 102 HB3 -0.04 0.04 0.11 -0.04 1.79 1.85 1t6rA2 LYS 102 HG2 -0.02 -0.08 0.19 -0.04 1.46 1.51 1t6rA2 LYS 102 HG3 -0.02 0.02 0.08 -0.04 1.46 1.50 1t6rA2 LYS 102 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.65 1t6rA2 LYS 102 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1t6rA2 LYS 102 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 1t6rA2 LYS 102 HE3 -0.01 -0.08 -0.07 -0.04 2.99 2.78 1t6rA2 ILE 103 H -0.02 0.32 0.23 -0.55 8.25 8.23 1t6rA2 ILE 103 HA -0.03 0.06 0.17 -0.75 4.18 3.63 1t6rA2 ILE 103 HB -0.02 0.14 -0.08 -0.04 1.89 1.89 1t6rA2 ILE 103 HG12 0.00 -0.14 -0.14 -0.04 1.49 1.17 1t6rA2 ILE 103 HG13 -0.01 0.11 0.05 -0.04 1.21 1.32 1t6rA2 ILE 103 HG23 -0.01 -0.04 -0.18 -0.04 0.93 0.65 1t6rA2 ILE 103 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 1t6rA2 THR 104 H -0.00 0.52 0.19 -0.55 8.28 8.44 1t6rA2 THR 104 HA -0.00 0.11 0.80 -0.75 4.39 4.54 1t6rA2 THR 104 HB 0.00 -0.01 -0.10 -0.04 4.32 4.16 1t6rA2 THR 104 HG23 -0.00 0.04 -0.46 -0.04 1.22 0.76 1t6rA2 ASP 105 H 0.00 0.26 0.12 -0.55 8.40 8.23 1t6rA2 ASP 105 HA 0.00 -0.12 0.49 -0.75 4.63 4.25 1t6rA2 ASP 105 HB2 0.00 0.06 0.15 -0.04 2.71 2.87 1t6rA2 ASP 105 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 1t6rA2 THR 106 H 0.00 0.09 -0.24 -0.55 8.28 7.58 1t6rA2 THR 106 HA 0.01 0.19 0.77 -0.75 4.39 4.60 1t6rA2 THR 106 HB 0.00 -0.02 0.04 -0.04 4.32 4.31 1t6rA2 THR 106 HG23 0.00 0.02 -0.24 -0.04 1.22 0.97 1t6rA2 VAL 107 H 0.01 0.23 0.12 -0.55 8.24 8.05 1t6rA2 VAL 107 HA 0.01 0.15 0.27 -0.75 4.13 3.81 1t6rA2 VAL 107 HB 0.01 0.01 0.10 -0.04 2.12 2.19 1t6rA2 VAL 107 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 1t6rA2 VAL 107 HG23 0.02 0.03 -0.01 -0.04 0.95 0.94 1t6rA2 GLU 108 H 0.01 0.03 -0.25 -0.55 8.60 7.84 1t6rA2 GLU 108 HA 0.01 0.15 0.43 -0.75 4.29 4.13 1t6rA2 GLU 108 HB2 0.00 -0.05 -0.02 -0.04 2.09 1.98 1t6rA2 GLU 108 HB3 0.00 0.08 0.04 -0.04 1.99 2.07 1t6rA2 GLU 108 HG2 0.01 0.07 -0.01 -0.04 2.34 2.36 1t6rA2 GLU 108 HG3 0.01 -0.10 0.00 -0.04 2.34 2.21 1t6rA2 GLU 109 H 0.01 0.29 -0.49 -0.55 8.60 7.86 1t6rA2 GLU 109 HA 0.00 0.17 0.67 -0.75 4.29 4.38 1t6rA2 GLU 109 HB2 0.00 -0.09 0.13 -0.04 2.09 2.09 1t6rA2 GLU 109 HB3 0.00 0.08 0.16 -0.04 1.99 2.19 1t6rA2 GLU 109 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1t6rA2 GLU 109 HG3 0.00 -0.13 0.06 -0.04 2.34 2.23 1t6rA2 ALA 110 H 0.01 0.25 -0.54 -0.55 8.40 7.57 1t6rA2 ALA 110 HA 0.01 0.20 0.51 -0.75 4.34 4.31 1t6rA2 ALA 110 HB3 0.02 0.02 -0.06 -0.04 1.41 1.34