============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 17 0.900 3.365 -8.336 -0.799 -99.200 -91.000 TYR 29 0.840 -8.051 -14.199 1.019 -99.200 -91.000 TYR 30 0.840 -2.543 -7.881 0.699 -99.200 -91.000 TRP 38 1.040 -9.351 -1.613 -7.712 -99.200 -91.000 TRP6 38 1.020 -9.548 0.706 -7.129 -99.200 -91.000 TRP 44 1.040 -9.586 -6.022 4.149 -99.200 -91.000 TRP6 44 1.020 -10.050 -8.361 4.386 -99.200 -91.000 TYR 47 0.840 -10.741 3.345 2.003 -99.200 -91.000 TRP 53 1.040 5.104 3.934 0.281 -99.200 -91.000 TRP6 53 1.020 3.613 2.495 -0.915 -99.200 -91.000 PHE 56 1.000 6.212 5.055 -4.374 -99.200 -91.000 PHE 74 1.000 -2.835 1.706 -0.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab7A15 LYS 1 HA 0.01 -0.09 0.22 -0.75 4.32 3.71 1ab7A15 LYS 1 HB2 0.01 0.01 0.05 -0.04 1.87 1.89 1ab7A15 LYS 1 HB3 0.01 -0.03 -0.06 -0.04 1.79 1.67 1ab7A15 LYS 1 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.42 1ab7A15 LYS 1 HG3 -0.02 0.01 0.04 -0.04 1.46 1.46 1ab7A15 LYS 1 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.64 1ab7A15 LYS 1 HD3 -0.01 0.17 0.05 -0.04 1.68 1.85 1ab7A15 LYS 1 HE2 -0.02 0.07 0.01 -0.04 2.99 3.02 1ab7A15 LYS 1 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 1ab7A15 LYS 2 H 0.02 0.15 0.11 -0.55 8.42 8.14 1ab7A15 LYS 2 HA 0.05 -0.08 1.21 -0.75 4.32 4.74 1ab7A15 LYS 2 HB2 0.02 -0.00 0.15 -0.04 1.87 2.00 1ab7A15 LYS 2 HB3 0.02 0.02 0.05 -0.04 1.79 1.85 1ab7A15 LYS 2 HG2 0.01 -0.02 0.07 -0.04 1.46 1.48 1ab7A15 LYS 2 HG3 0.00 -0.02 0.26 -0.04 1.46 1.66 1ab7A15 LYS 2 HD2 -0.01 -0.09 -0.11 -0.04 1.69 1.44 1ab7A15 LYS 2 HD3 -0.01 0.25 -0.43 -0.04 1.68 1.45 1ab7A15 LYS 2 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1ab7A15 LYS 2 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1ab7A15 ALA 3 H 0.05 0.13 0.16 -0.55 8.40 8.19 1ab7A15 ALA 3 HA -0.03 0.13 0.64 -0.75 4.34 4.33 1ab7A15 ALA 3 HB3 -0.03 -0.03 -0.02 -0.04 1.41 1.28 1ab7A15 VAL 4 H -0.13 0.22 0.17 -0.55 8.24 7.95 1ab7A15 VAL 4 HA -0.14 0.29 0.88 -0.75 4.13 4.40 1ab7A15 VAL 4 HB -0.07 -0.02 0.10 -0.04 2.12 2.09 1ab7A15 VAL 4 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1ab7A15 VAL 4 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.64 1ab7A15 ILE 5 H -0.28 0.54 0.24 -0.55 8.25 8.20 1ab7A15 ILE 5 HA -0.31 0.20 0.98 -0.75 4.18 4.30 1ab7A15 ILE 5 HB -2.07 -0.10 0.09 -0.04 1.89 -0.23 1ab7A15 ILE 5 HG12 -0.87 0.07 -0.24 -0.04 1.49 0.40 1ab7A15 ILE 5 HG13 -0.81 -0.06 -0.61 -0.04 1.21 -0.31 1ab7A15 ILE 5 HG23 -0.44 -0.01 -0.10 -0.04 0.93 0.34 1ab7A15 ILE 5 HD13 -2.80 0.01 -0.17 -0.04 0.88 -2.13 1ab7A15 ASN 6 H -0.05 0.29 0.11 -0.55 8.53 8.33 1ab7A15 ASN 6 HA 0.11 0.07 1.05 -0.75 4.76 5.23 1ab7A15 ASN 6 HB2 0.02 -0.04 0.12 -0.04 2.88 2.94 1ab7A15 ASN 6 HB3 0.04 0.07 0.09 -0.04 2.79 2.94 1ab7A15 ASN 6 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 1ab7A15 ASN 6 HD22 -0.02 0.12 -0.08 -0.04 7.74 7.71 1ab7A15 GLY 7 H 0.15 0.14 0.13 -0.55 8.43 8.29 1ab7A15 GLY 7 HA2 0.09 0.05 0.42 -0.51 4.01 4.06 1ab7A15 GLY 7 HA3 0.08 0.19 0.15 -0.51 4.01 3.91 1ab7A15 GLU 8 H 0.05 -0.06 -0.61 -0.55 8.60 7.44 1ab7A15 GLU 8 HA 0.02 0.16 0.40 -0.75 4.29 4.12 1ab7A15 GLU 8 HB2 0.03 -0.07 0.04 -0.04 2.09 2.04 1ab7A15 GLU 8 HB3 0.02 0.03 -0.07 -0.04 1.99 1.93 1ab7A15 GLU 8 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1ab7A15 GLU 8 HG3 0.01 0.06 0.12 -0.04 2.34 2.49 1ab7A15 GLN 9 H 0.03 0.17 -0.40 -0.55 8.47 7.72 1ab7A15 GLN 9 HA 0.01 0.26 0.81 -0.75 4.36 4.69 1ab7A15 GLN 9 HB2 0.01 0.04 -0.06 -0.04 2.15 2.10 1ab7A15 GLN 9 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 1ab7A15 GLN 9 HG2 0.01 -0.10 -0.18 -0.04 2.40 2.08 1ab7A15 GLN 9 HG3 0.01 0.04 0.09 -0.04 2.39 2.48 1ab7A15 GLN 9 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1ab7A15 GLN 9 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 1ab7A15 ILE 10 H 0.04 0.11 -0.03 -0.55 8.25 7.82 1ab7A15 ILE 10 HA 0.03 -0.11 0.47 -0.75 4.18 3.82 1ab7A15 ILE 10 HB 0.07 0.07 0.17 -0.04 1.89 2.17 1ab7A15 ILE 10 HG12 0.05 0.34 0.02 -0.04 1.49 1.86 1ab7A15 ILE 10 HG13 0.13 -0.04 -0.14 -0.04 1.21 1.12 1ab7A15 ILE 10 HG23 0.08 -0.04 -0.07 -0.04 0.93 0.86 1ab7A15 ILE 10 HD13 0.04 -0.03 -0.26 -0.04 0.88 0.59 1ab7A15 ARG 11 H 0.01 0.10 0.26 -0.55 8.46 8.29 1ab7A15 ARG 11 HA 0.01 0.19 0.42 -0.75 4.34 4.20 1ab7A15 ARG 11 HB2 -0.01 -0.07 0.04 -0.04 1.90 1.82 1ab7A15 ARG 11 HB3 -0.00 0.10 0.08 -0.04 1.80 1.94 1ab7A15 ARG 11 HG2 0.00 0.22 0.11 -0.04 1.67 1.97 1ab7A15 ARG 11 HG3 0.00 -0.24 0.18 -0.04 1.67 1.57 1ab7A15 ARG 11 HD2 -0.00 0.03 0.03 -0.04 3.22 3.23 1ab7A15 ARG 11 HD3 -0.00 0.07 0.04 -0.04 3.22 3.29 1ab7A15 SER 12 H 0.00 -0.24 -0.05 -0.55 8.46 7.63 1ab7A15 SER 12 HA 0.01 0.18 0.28 -0.75 4.49 4.21 1ab7A15 SER 12 HB2 -0.01 0.10 0.23 -0.04 3.95 4.23 1ab7A15 SER 12 HB3 -0.01 0.34 0.02 -0.04 3.93 4.24 1ab7A15 ILE 13 H 0.05 0.16 0.01 -0.55 8.25 7.92 1ab7A15 ILE 13 HA 0.14 -0.02 0.40 -0.75 4.18 3.95 1ab7A15 ILE 13 HB 0.05 0.04 -0.38 -0.04 1.89 1.55 1ab7A15 ILE 13 HG12 0.19 0.07 0.02 -0.04 1.49 1.72 1ab7A15 ILE 13 HG13 0.46 -0.00 0.06 -0.04 1.21 1.69 1ab7A15 ILE 13 HG23 -0.12 -0.01 0.04 -0.04 0.93 0.80 1ab7A15 ILE 13 HD13 0.18 -0.05 -0.01 -0.04 0.88 0.96 1ab7A15 SER 14 H -0.06 0.32 -0.79 -0.55 8.46 7.38 1ab7A15 SER 14 HA -0.26 0.16 0.38 -0.75 4.49 4.02 1ab7A15 SER 14 HB2 -0.07 0.11 0.04 -0.04 3.95 4.00 1ab7A15 SER 14 HB3 -0.08 0.13 0.08 -0.04 3.93 4.01 1ab7A15 ASP 15 H 0.00 -0.13 -0.22 -0.55 8.40 7.50 1ab7A15 ASP 15 HA 0.02 0.26 0.54 -0.75 4.63 4.69 1ab7A15 ASP 15 HB2 0.02 -0.40 0.25 -0.04 2.71 2.54 1ab7A15 ASP 15 HB3 0.02 0.03 -0.14 -0.04 2.70 2.57 1ab7A15 LEU 16 H 0.09 -0.09 -0.39 -0.55 8.37 7.44 1ab7A15 LEU 16 HA 0.06 0.06 0.41 -0.75 4.35 4.14 1ab7A15 LEU 16 HB2 0.18 -0.13 0.13 -0.04 1.64 1.78 1ab7A15 LEU 16 HB3 0.35 0.17 0.18 -0.04 1.64 2.30 1ab7A15 LEU 16 HG 0.23 0.09 -0.10 -0.04 1.64 1.81 1ab7A15 LEU 16 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.82 1ab7A15 LEU 16 HD23 0.47 -0.01 -0.04 -0.04 0.89 1.27 1ab7A15 HIS 17 H 0.42 0.58 -0.09 -0.55 8.41 8.77 1ab7A15 HIS 17 HA 0.27 -0.00 0.31 -0.75 4.63 4.45 1ab7A15 HIS 17 HB2 0.07 0.16 0.03 -0.04 3.26 3.48 1ab7A15 HIS 17 HB3 0.16 0.08 -0.02 -0.04 3.20 3.37 1ab7A15 HIS 17 HD2 -0.10 0.14 -0.01 -0.04 6.97 6.95 1ab7A15 HIS 17 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.69 1ab7A15 GLN 18 H 0.13 0.13 -0.80 -0.55 8.47 7.38 1ab7A15 GLN 18 HA 0.06 0.15 0.53 -0.75 4.36 4.35 1ab7A15 GLN 18 HB2 0.03 0.08 0.10 -0.04 2.15 2.32 1ab7A15 GLN 18 HB3 0.02 0.02 0.05 -0.04 2.02 2.08 1ab7A15 GLN 18 HG2 0.06 -0.01 -0.06 -0.04 2.40 2.35 1ab7A15 GLN 18 HG3 0.04 0.25 0.20 -0.04 2.39 2.83 1ab7A15 GLN 18 HE21 0.02 0.02 -0.02 -0.04 6.97 6.94 1ab7A15 GLN 18 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1ab7A15 THR 19 H 0.03 0.40 -0.06 -0.55 8.28 8.10 1ab7A15 THR 19 HA -0.04 0.13 0.59 -0.75 4.39 4.31 1ab7A15 THR 19 HB -0.08 -0.00 0.27 -0.04 4.32 4.46 1ab7A15 THR 19 HG23 -0.21 -0.04 0.04 -0.04 1.22 0.97 1ab7A15 LEU 20 H -0.00 0.54 -0.06 -0.55 8.37 8.30 1ab7A15 LEU 20 HA -0.03 0.07 0.58 -0.75 4.35 4.22 1ab7A15 LEU 20 HB2 0.01 0.08 -0.04 -0.04 1.64 1.65 1ab7A15 LEU 20 HB3 0.12 0.01 0.02 -0.04 1.64 1.75 1ab7A15 LEU 20 HG 0.02 0.38 0.08 -0.04 1.64 2.08 1ab7A15 LEU 20 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.98 1ab7A15 LEU 20 HD23 -0.29 -0.02 -0.17 -0.04 0.89 0.37 1ab7A15 LYS 21 H -0.03 0.29 -0.32 -0.55 8.42 7.81 1ab7A15 LYS 21 HA -0.33 -0.10 0.51 -0.75 4.32 3.65 1ab7A15 LYS 21 HB2 -0.07 -0.03 0.12 -0.04 1.87 1.85 1ab7A15 LYS 21 HB3 0.01 0.00 0.24 -0.04 1.79 2.00 1ab7A15 LYS 21 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.27 1ab7A15 LYS 21 HG3 -0.10 -0.04 0.17 -0.04 1.46 1.45 1ab7A15 LYS 21 HD2 -0.12 0.06 -0.22 -0.04 1.69 1.37 1ab7A15 LYS 21 HD3 0.11 -0.10 -0.06 -0.04 1.68 1.59 1ab7A15 LYS 21 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1ab7A15 LYS 21 HE3 -0.03 0.07 -0.25 -0.04 2.99 2.75 1ab7A15 LYS 22 H -0.04 0.08 -0.69 -0.55 8.42 7.21 1ab7A15 LYS 22 HA -0.01 0.13 0.64 -0.75 4.32 4.32 1ab7A15 LYS 22 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 1ab7A15 LYS 22 HB3 -0.02 0.02 0.31 -0.04 1.79 2.05 1ab7A15 LYS 22 HG2 -0.02 -0.08 -0.00 -0.04 1.46 1.32 1ab7A15 LYS 22 HG3 -0.02 0.03 -0.39 -0.04 1.46 1.05 1ab7A15 LYS 22 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1ab7A15 LYS 22 HD3 -0.01 0.03 0.11 -0.04 1.68 1.77 1ab7A15 LYS 22 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1ab7A15 LYS 22 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1ab7A15 GLU 23 H -0.03 0.36 -0.05 -0.55 8.60 8.33 1ab7A15 GLU 23 HA -0.01 0.14 0.56 -0.75 4.29 4.23 1ab7A15 GLU 23 HB2 -0.01 -0.08 0.17 -0.04 2.09 2.14 1ab7A15 GLU 23 HB3 0.00 0.02 -0.04 -0.04 1.99 1.93 1ab7A15 GLU 23 HG2 -0.05 0.11 0.22 -0.04 2.34 2.58 1ab7A15 GLU 23 HG3 -0.07 -0.36 0.23 -0.04 2.34 2.09 1ab7A15 LEU 24 H -0.01 0.25 -0.02 -0.55 8.37 8.04 1ab7A15 LEU 24 HA 0.06 0.06 0.46 -0.75 4.35 4.18 1ab7A15 LEU 24 HB2 -0.13 0.06 -0.03 -0.04 1.64 1.49 1ab7A15 LEU 24 HB3 0.03 -0.07 -0.04 -0.04 1.64 1.52 1ab7A15 LEU 24 HG 0.06 -0.09 0.19 -0.04 1.64 1.75 1ab7A15 LEU 24 HD13 0.08 -0.05 -0.04 -0.04 0.93 0.88 1ab7A15 LEU 24 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 1ab7A15 ALA 25 H -0.01 -0.03 -0.68 -0.55 8.40 7.13 1ab7A15 ALA 25 HA 0.05 0.20 0.29 -0.75 4.34 4.12 1ab7A15 ALA 25 HB3 0.12 -0.02 -0.08 -0.04 1.41 1.39 1ab7A15 LEU 26 H -0.19 -0.01 0.11 -0.55 8.37 7.74 1ab7A15 LEU 26 HA -0.90 0.16 0.49 -0.75 4.35 3.34 1ab7A15 LEU 26 HB2 -0.79 0.01 -0.02 -0.04 1.64 0.79 1ab7A15 LEU 26 HB3 -1.02 -0.07 0.02 -0.04 1.64 0.53 1ab7A15 LEU 26 HG -0.54 -0.00 -0.11 -0.04 1.64 0.94 1ab7A15 LEU 26 HD13 -2.02 -0.04 -0.22 -0.04 0.93 -1.39 1ab7A15 LEU 26 HD23 -0.93 0.03 -0.29 -0.04 0.89 -0.34 1ab7A15 PRO 27 HA -0.09 0.19 0.40 -0.51 4.44 4.43 1ab7A15 PRO 27 HB2 -0.97 -0.22 0.15 -0.04 2.28 1.20 1ab7A15 PRO 27 HB3 -0.08 0.13 0.11 -0.04 2.02 2.14 1ab7A15 PRO 27 HG2 -1.21 -0.10 -0.07 -0.04 2.03 0.61 1ab7A15 PRO 27 HG3 -0.53 0.14 0.03 -0.04 2.03 1.62 1ab7A15 PRO 27 HD2 -0.88 -0.00 0.10 -0.04 3.68 2.85 1ab7A15 PRO 27 HD3 -2.47 0.28 0.16 -0.04 3.65 1.58 1ab7A15 GLU 28 H -0.30 0.12 0.14 -0.55 8.60 8.02 1ab7A15 GLU 28 HA -0.06 0.19 0.56 -0.75 4.29 4.23 1ab7A15 GLU 28 HB2 -0.03 0.05 0.10 -0.04 2.09 2.16 1ab7A15 GLU 28 HB3 -0.05 -0.07 0.16 -0.04 1.99 1.99 1ab7A15 GLU 28 HG2 0.01 0.03 -0.18 -0.04 2.34 2.16 1ab7A15 GLU 28 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1ab7A15 TYR 29 H -0.42 0.06 0.04 -0.55 8.29 7.42 1ab7A15 TYR 29 HA 0.00 0.09 0.37 -0.75 4.56 4.27 1ab7A15 TYR 29 HB2 -0.00 0.01 0.05 -0.04 3.06 3.08 1ab7A15 TYR 29 HB3 0.01 -0.00 0.09 -0.04 2.98 3.03 1ab7A15 TYR 29 HD2 0.00 0.00 -0.37 -0.04 7.15 6.74 1ab7A15 TYR 29 HE2 -0.01 0.04 -0.06 -0.04 6.85 6.79 1ab7A15 TYR 30 H -0.32 -0.07 -1.19 -0.55 8.29 6.17 1ab7A15 TYR 30 HA -0.07 -0.05 0.17 -0.75 4.56 3.85 1ab7A15 TYR 30 HB2 -0.43 -0.02 -0.09 -0.04 3.06 2.49 1ab7A15 TYR 30 HB3 -0.21 0.26 -0.18 -0.04 2.98 2.81 1ab7A15 TYR 30 HD2 -0.15 0.04 -0.14 -0.04 7.15 6.86 1ab7A15 TYR 30 HE2 -0.10 -0.07 -0.08 -0.04 6.85 6.56 1ab7A15 GLY 31 H -0.35 0.11 0.09 -0.55 8.43 7.73 1ab7A15 GLY 31 HA2 -0.45 0.27 0.93 -0.51 4.01 4.24 1ab7A15 GLY 31 HA3 -0.26 -0.06 0.34 -0.51 4.01 3.52 1ab7A15 GLU 32 H -0.54 0.25 0.09 -0.55 8.60 7.85 1ab7A15 GLU 32 HA -0.29 0.17 0.58 -0.75 4.29 4.00 1ab7A15 GLU 32 HB2 -2.44 0.04 0.07 -0.04 2.09 -0.28 1ab7A15 GLU 32 HB3 -0.74 0.00 0.08 -0.04 1.99 1.29 1ab7A15 GLU 32 HG2 -0.03 0.06 0.11 -0.04 2.34 2.44 1ab7A15 GLU 32 HG3 -0.21 -0.05 -0.08 -0.04 2.34 1.96 1ab7A15 ASN 33 H -0.16 -0.02 -0.75 -0.55 8.53 7.05 1ab7A15 ASN 33 HA 0.02 0.25 0.68 -0.75 4.76 4.96 1ab7A15 ASN 33 HB2 0.02 -0.13 0.17 -0.04 2.88 2.89 1ab7A15 ASN 33 HB3 0.00 0.14 0.07 -0.04 2.79 2.96 1ab7A15 ASN 33 HD21 -0.04 0.11 0.02 -0.04 7.03 7.08 1ab7A15 ASN 33 HD22 -0.02 0.10 0.01 -0.04 7.74 7.80 1ab7A15 LEU 34 H 0.04 0.21 0.11 -0.55 8.37 8.19 1ab7A15 LEU 34 HA 0.13 0.12 0.46 -0.75 4.35 4.30 1ab7A15 LEU 34 HB2 -0.00 0.07 -0.05 -0.04 1.64 1.62 1ab7A15 LEU 34 HB3 -0.02 0.08 0.06 -0.04 1.64 1.71 1ab7A15 LEU 34 HG 0.02 -0.04 0.10 -0.04 1.64 1.68 1ab7A15 LEU 34 HD13 -0.02 0.03 0.01 -0.04 0.93 0.91 1ab7A15 LEU 34 HD23 0.07 0.01 -0.13 -0.04 0.89 0.80 1ab7A15 ASP 35 H 0.06 -0.05 -0.29 -0.55 8.40 7.58 1ab7A15 ASP 35 HA 0.17 0.25 0.56 -0.75 4.63 4.85 1ab7A15 ASP 35 HB2 0.06 0.10 -0.08 -0.04 2.71 2.74 1ab7A15 ASP 35 HB3 0.06 0.10 0.02 -0.04 2.70 2.85 1ab7A15 ALA 36 H 0.04 0.00 -0.05 -0.55 8.40 7.85 1ab7A15 ALA 36 HA 0.07 0.19 0.39 -0.75 4.34 4.23 1ab7A15 ALA 36 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 1ab7A15 LEU 37 H 0.09 0.13 -0.18 -0.55 8.37 7.88 1ab7A15 LEU 37 HA 0.21 0.06 0.36 -0.75 4.35 4.23 1ab7A15 LEU 37 HB2 0.23 0.04 0.11 -0.04 1.64 1.97 1ab7A15 LEU 37 HB3 0.19 0.16 0.07 -0.04 1.64 2.02 1ab7A15 LEU 37 HG 0.06 -0.07 -0.11 -0.04 1.64 1.48 1ab7A15 LEU 37 HD13 0.39 -0.01 -0.02 -0.04 0.93 1.24 1ab7A15 LEU 37 HD23 0.25 -0.02 -0.10 -0.04 0.89 0.97 1ab7A15 TRP 38 H 0.29 0.14 -0.48 -0.55 7.97 7.37 1ab7A15 TRP 38 HA -0.01 -0.04 0.28 -0.75 4.62 4.09 1ab7A15 TRP 38 HB2 0.02 -0.11 0.14 -0.04 3.23 3.24 1ab7A15 TRP 38 HB3 0.02 0.21 0.13 -0.04 3.23 3.55 1ab7A15 TRP 38 HD1 0.02 0.01 -0.07 -0.04 7.22 7.14 1ab7A15 TRP 38 HE1 0.02 -0.00 -0.04 -0.04 10.20 10.13 1ab7A15 TRP 38 HE3 -0.01 -0.10 -0.07 -0.04 7.59 7.38 1ab7A15 TRP 38 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 1ab7A15 TRP 38 HZ3 -0.02 -0.00 -0.70 -0.04 7.13 6.37 1ab7A15 TRP 38 HH2 -0.01 0.11 -0.00 -0.04 7.19 7.25 1ab7A15 ASP 39 H 0.16 0.24 -0.68 -0.55 8.40 7.56 1ab7A15 ASP 39 HA -0.16 0.05 0.27 -0.75 4.63 4.04 1ab7A15 ASP 39 HB2 0.07 0.05 0.24 -0.04 2.71 3.03 1ab7A15 ASP 39 HB3 0.04 -0.03 -0.09 -0.04 2.70 2.59 1ab7A15 ALA 40 H 0.00 0.24 -0.62 -0.55 8.40 7.47 1ab7A15 ALA 40 HA 0.15 0.18 0.28 -0.75 4.34 4.20 1ab7A15 ALA 40 HB3 -0.25 -0.03 0.02 -0.04 1.41 1.11 1ab7A15 LEU 41 H -0.07 0.45 0.07 -0.55 8.37 8.27 1ab7A15 LEU 41 HA 0.04 -0.06 0.35 -0.75 4.35 3.92 1ab7A15 LEU 41 HB2 -0.10 0.06 0.03 -0.04 1.64 1.58 1ab7A15 LEU 41 HB3 -0.05 -0.00 -0.08 -0.04 1.64 1.47 1ab7A15 LEU 41 HG -0.33 -0.02 0.02 -0.04 1.64 1.28 1ab7A15 LEU 41 HD13 -0.92 -0.01 -0.17 -0.04 0.93 -0.21 1ab7A15 LEU 41 HD23 -0.46 -0.01 -0.04 -0.04 0.89 0.34 1ab7A15 THR 42 H -0.36 0.41 -0.41 -0.55 8.28 7.37 1ab7A15 THR 42 HA -0.20 0.01 0.54 -0.75 4.39 3.98 1ab7A15 THR 42 HB -0.75 -0.07 0.13 -0.04 4.32 3.59 1ab7A15 THR 42 HG23 -2.44 -0.01 0.01 -0.04 1.22 -1.25 1ab7A15 GLY 43 H -0.03 0.26 -0.44 -0.55 8.43 7.67 1ab7A15 GLY 43 HA2 -0.03 -0.10 0.27 -0.51 4.01 3.64 1ab7A15 GLY 43 HA3 -0.03 0.14 0.81 -0.51 4.01 4.42 1ab7A15 TRP 44 H 0.01 0.01 0.20 -0.55 7.97 7.63 1ab7A15 TRP 44 HA -0.10 0.02 0.50 -0.75 4.62 4.29 1ab7A15 TRP 44 HB2 -0.06 0.18 -0.03 -0.04 3.23 3.28 1ab7A15 TRP 44 HB3 -0.10 -0.29 -0.13 -0.04 3.23 2.66 1ab7A15 TRP 44 HD1 -0.14 -0.04 -0.75 -0.04 7.22 6.25 1ab7A15 TRP 44 HE1 -0.12 0.34 -0.45 -0.04 10.20 9.93 1ab7A15 TRP 44 HE3 0.02 0.09 0.03 -0.04 7.59 7.69 1ab7A15 TRP 44 HZ2 -0.09 0.31 0.09 -0.04 7.44 7.71 1ab7A15 TRP 44 HZ3 0.09 -0.06 0.01 -0.04 7.13 7.13 1ab7A15 TRP 44 HH2 -0.05 -0.10 0.00 -0.04 7.19 7.00 1ab7A15 VAL 45 H 0.06 0.18 -0.05 -0.55 8.24 7.88 1ab7A15 VAL 45 HA 0.03 0.20 0.48 -0.75 4.13 4.10 1ab7A15 VAL 45 HB -0.16 -0.02 0.10 -0.04 2.12 2.00 1ab7A15 VAL 45 HG13 -0.52 -0.04 -0.22 -0.04 0.97 0.15 1ab7A15 VAL 45 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 1ab7A15 GLU 46 H -0.23 0.16 0.13 -0.55 8.60 8.11 1ab7A15 GLU 46 HA -0.33 0.12 0.89 -0.75 4.29 4.22 1ab7A15 GLU 46 HB2 -0.13 -0.02 0.14 -0.04 2.09 2.03 1ab7A15 GLU 46 HB3 -0.11 0.10 -0.03 -0.04 1.99 1.91 1ab7A15 GLU 46 HG2 -0.11 -0.03 0.00 -0.04 2.34 2.16 1ab7A15 GLU 46 HG3 -0.16 0.01 0.04 -0.04 2.34 2.19 1ab7A15 TYR 47 H -0.21 0.14 0.12 -0.55 8.29 7.78 1ab7A15 TYR 47 HA 0.01 0.15 0.52 -0.75 4.56 4.48 1ab7A15 TYR 47 HB2 -0.01 0.04 0.07 -0.04 3.06 3.11 1ab7A15 TYR 47 HB3 0.01 0.01 0.15 -0.04 2.98 3.11 1ab7A15 TYR 47 HD2 -0.00 0.06 -0.09 -0.04 7.15 7.08 1ab7A15 TYR 47 HE2 -0.05 0.06 -0.03 -0.04 6.85 6.79 1ab7A15 PRO 48 HA 0.19 0.06 0.52 -0.51 4.44 4.71 1ab7A15 PRO 48 HB2 0.07 0.03 0.01 -0.04 2.28 2.35 1ab7A15 PRO 48 HB3 0.06 -0.02 0.18 -0.04 2.02 2.20 1ab7A15 PRO 48 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 1ab7A15 PRO 48 HG3 0.04 -0.02 0.11 -0.04 2.03 2.12 1ab7A15 PRO 48 HD2 0.05 0.10 0.25 -0.04 3.68 4.04 1ab7A15 PRO 48 HD3 0.06 0.04 0.28 -0.04 3.65 3.99 1ab7A15 LEU 49 H 0.27 0.27 0.27 -0.55 8.37 8.63 1ab7A15 LEU 49 HA 0.15 0.72 1.08 -0.75 4.35 5.54 1ab7A15 LEU 49 HB2 0.27 0.25 0.03 -0.04 1.64 2.16 1ab7A15 LEU 49 HB3 0.51 -0.17 0.04 -0.04 1.64 1.98 1ab7A15 LEU 49 HG 0.24 -0.16 -0.37 -0.04 1.64 1.32 1ab7A15 LEU 49 HD13 0.15 -0.04 -0.05 -0.04 0.93 0.95 1ab7A15 LEU 49 HD23 0.52 -0.04 -0.12 -0.04 0.89 1.22 1ab7A15 VAL 50 H 0.11 0.47 0.44 -0.55 8.24 8.71 1ab7A15 VAL 50 HA 0.09 0.09 1.08 -0.75 4.13 4.63 1ab7A15 VAL 50 HB 0.05 0.07 0.16 -0.04 2.12 2.36 1ab7A15 VAL 50 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 1ab7A15 VAL 50 HG23 0.05 0.04 -0.05 -0.04 0.95 0.94 1ab7A15 LEU 51 H 0.12 0.28 -0.03 -0.55 8.37 8.19 1ab7A15 LEU 51 HA -0.08 0.08 0.48 -0.75 4.35 4.08 1ab7A15 LEU 51 HB2 0.15 0.03 -0.05 -0.04 1.64 1.73 1ab7A15 LEU 51 HB3 0.08 -0.04 0.14 -0.04 1.64 1.78 1ab7A15 LEU 51 HG -0.19 -0.09 -0.14 -0.04 1.64 1.17 1ab7A15 LEU 51 HD13 -1.30 0.01 -0.15 -0.04 0.93 -0.55 1ab7A15 LEU 51 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 1ab7A15 GLU 52 H -0.02 0.89 0.04 -0.55 8.60 8.96 1ab7A15 GLU 52 HA 0.05 -0.02 0.45 -0.75 4.29 4.01 1ab7A15 GLU 52 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 1ab7A15 GLU 52 HB3 -0.02 0.20 0.33 -0.04 1.99 2.46 1ab7A15 GLU 52 HG2 0.01 -0.18 0.05 -0.04 2.34 2.18 1ab7A15 GLU 52 HG3 0.04 -0.02 -0.10 -0.04 2.34 2.21 1ab7A15 TRP 53 H 0.19 0.17 0.43 -0.55 7.97 8.21 1ab7A15 TRP 53 HA -0.00 -0.01 0.68 -0.75 4.62 4.54 1ab7A15 TRP 53 HB2 -0.07 0.13 0.13 -0.04 3.23 3.38 1ab7A15 TRP 53 HB3 0.01 -0.02 0.16 -0.04 3.23 3.34 1ab7A15 TRP 53 HD1 0.12 -0.05 -0.24 -0.04 7.22 7.01 1ab7A15 TRP 53 HE1 0.06 -0.04 -0.12 -0.04 10.20 10.06 1ab7A15 TRP 53 HE3 -0.16 0.06 -0.08 -0.04 7.59 7.37 1ab7A15 TRP 53 HZ2 0.06 -0.09 -0.05 -0.04 7.44 7.32 1ab7A15 TRP 53 HZ3 -0.09 0.06 -0.28 -0.04 7.13 6.77 1ab7A15 TRP 53 HH2 0.10 -0.02 -0.02 -0.04 7.19 7.21 1ab7A15 ARG 54 H 0.11 0.37 0.34 -0.55 8.46 8.73 1ab7A15 ARG 54 HA 0.11 0.08 0.30 -0.75 4.34 4.08 1ab7A15 ARG 54 HB2 0.17 -0.05 0.53 -0.04 1.90 2.50 1ab7A15 ARG 54 HB3 0.10 0.00 0.21 -0.04 1.80 2.07 1ab7A15 ARG 54 HG2 0.03 0.08 0.07 -0.04 1.67 1.81 1ab7A15 ARG 54 HG3 0.04 -0.11 -0.01 -0.04 1.67 1.54 1ab7A15 ARG 54 HD2 0.06 0.02 0.04 -0.04 3.22 3.30 1ab7A15 ARG 54 HD3 0.03 0.07 0.01 -0.04 3.22 3.29 1ab7A15 GLN 55 H 0.20 -0.06 0.15 -0.55 8.47 8.21 1ab7A15 GLN 55 HA 0.11 0.30 0.76 -0.75 4.36 4.78 1ab7A15 GLN 55 HB2 0.10 -0.15 0.11 -0.04 2.15 2.17 1ab7A15 GLN 55 HB3 0.06 -0.06 -0.01 -0.04 2.02 1.97 1ab7A15 GLN 55 HG2 0.07 0.00 -0.08 -0.04 2.40 2.35 1ab7A15 GLN 55 HG3 0.05 0.00 0.01 -0.04 2.39 2.41 1ab7A15 GLN 55 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 1ab7A15 GLN 55 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 1ab7A15 PHE 56 H 0.33 -0.07 -0.11 -0.55 8.34 7.93 1ab7A15 PHE 56 HA -0.52 -0.04 0.23 -0.75 4.62 3.53 1ab7A15 PHE 56 HB2 -0.38 -0.00 -0.28 -0.04 3.15 2.44 1ab7A15 PHE 56 HB3 -0.21 0.29 0.34 -0.04 3.06 3.43 1ab7A15 PHE 56 HD2 -1.68 -0.01 -0.06 -0.04 7.28 5.49 1ab7A15 PHE 56 HE2 -0.81 0.05 -0.20 -0.04 7.38 6.39 1ab7A15 PHE 56 HZ -0.34 -0.03 -0.15 -0.04 7.32 6.75 1ab7A15 GLU 57 H 0.09 0.61 0.11 -0.55 8.60 8.86 1ab7A15 GLU 57 HA -0.29 -0.01 0.32 -0.75 4.29 3.56 1ab7A15 GLU 57 HB2 0.02 0.13 0.13 -0.04 2.09 2.32 1ab7A15 GLU 57 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.92 1ab7A15 GLU 57 HG2 -0.08 -0.12 -0.13 -0.04 2.34 1.96 1ab7A15 GLU 57 HG3 -0.03 0.07 0.00 -0.04 2.34 2.34 1ab7A15 GLN 58 H -0.04 0.09 -0.28 -0.55 8.47 7.70 1ab7A15 GLN 58 HA -0.05 0.04 0.40 -0.75 4.36 4.00 1ab7A15 GLN 58 HB2 0.01 0.09 -0.08 -0.04 2.15 2.13 1ab7A15 GLN 58 HB3 -0.00 0.10 0.05 -0.04 2.02 2.13 1ab7A15 GLN 58 HG2 0.03 0.10 -0.03 -0.04 2.40 2.46 1ab7A15 GLN 58 HG3 0.03 -0.12 -0.11 -0.04 2.39 2.15 1ab7A15 GLN 58 HE21 0.03 0.02 -0.13 -0.04 6.97 6.86 1ab7A15 GLN 58 HE22 0.02 0.11 -0.08 -0.04 7.69 7.70 1ab7A15 SER 59 H -0.04 0.18 0.18 -0.55 8.46 8.24 1ab7A15 SER 59 HA -0.01 0.16 0.38 -0.75 4.49 4.26 1ab7A15 SER 59 HB2 0.05 -0.00 0.13 -0.04 3.95 4.09 1ab7A15 SER 59 HB3 0.04 -0.10 -0.25 -0.04 3.93 3.58 1ab7A15 LYS 60 H -0.19 0.62 -0.85 -0.55 8.42 7.46 1ab7A15 LYS 60 HA -0.18 -0.15 0.53 -0.75 4.32 3.77 1ab7A15 LYS 60 HB2 -0.90 0.14 -0.05 -0.04 1.87 1.02 1ab7A15 LYS 60 HB3 -0.46 0.28 0.17 -0.04 1.79 1.74 1ab7A15 LYS 60 HG2 -0.29 -0.34 0.02 -0.04 1.46 0.81 1ab7A15 LYS 60 HG3 -0.79 0.05 -0.11 -0.04 1.46 0.57 1ab7A15 LYS 60 HD2 -0.28 0.10 -0.08 -0.04 1.69 1.39 1ab7A15 LYS 60 HD3 -0.18 0.03 -0.54 -0.04 1.68 0.95 1ab7A15 LYS 60 HE2 -0.10 -0.23 -0.04 -0.04 2.99 2.58 1ab7A15 LYS 60 HE3 -0.09 0.08 -0.05 -0.04 2.99 2.90 1ab7A15 GLN 61 H -0.14 0.37 0.06 -0.55 8.47 8.22 1ab7A15 GLN 61 HA -0.07 0.07 0.51 -0.75 4.36 4.12 1ab7A15 GLN 61 HB2 -0.08 0.02 0.08 -0.04 2.15 2.13 1ab7A15 GLN 61 HB3 -0.06 0.01 -0.02 -0.04 2.02 1.91 1ab7A15 GLN 61 HG2 -0.04 -0.01 0.10 -0.04 2.40 2.41 1ab7A15 GLN 61 HG3 -0.04 0.04 0.01 -0.04 2.39 2.36 1ab7A15 GLN 61 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 1ab7A15 GLN 61 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 1ab7A15 LEU 62 H -0.06 -0.07 -0.65 -0.55 8.37 7.04 1ab7A15 LEU 62 HA -0.02 0.16 0.43 -0.75 4.35 4.16 1ab7A15 LEU 62 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.58 1ab7A15 LEU 62 HB3 -0.01 0.17 0.18 -0.04 1.64 1.94 1ab7A15 LEU 62 HG -0.02 0.12 0.05 -0.04 1.64 1.76 1ab7A15 LEU 62 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.76 1ab7A15 LEU 62 HD23 -0.01 -0.01 0.11 -0.04 0.89 0.94 1ab7A15 THR 63 H -0.03 0.03 -0.92 -0.55 8.28 6.80 1ab7A15 THR 63 HA -0.00 0.29 0.90 -0.75 4.39 4.82 1ab7A15 THR 63 HB 0.02 0.03 -0.16 -0.04 4.32 4.17 1ab7A15 THR 63 HG23 -0.00 -0.01 0.12 -0.04 1.22 1.29 1ab7A15 GLU 64 H -0.01 -0.17 0.12 -0.55 8.60 8.01 1ab7A15 GLU 64 HA -0.01 0.12 0.35 -0.75 4.29 3.99 1ab7A15 GLU 64 HB2 0.00 -0.01 0.20 -0.04 2.09 2.24 1ab7A15 GLU 64 HB3 -0.00 0.29 0.36 -0.04 1.99 2.59 1ab7A15 GLU 64 HG2 0.00 0.17 -0.40 -0.04 2.34 2.07 1ab7A15 GLU 64 HG3 0.01 -0.25 -0.31 -0.04 2.34 1.75 1ab7A15 ASN 65 H -0.03 0.26 0.20 -0.55 8.53 8.42 1ab7A15 ASN 65 HA -0.02 -0.00 0.32 -0.75 4.76 4.31 1ab7A15 ASN 65 HB2 -0.00 0.01 -0.31 -0.04 2.88 2.54 1ab7A15 ASN 65 HB3 0.01 0.22 0.35 -0.04 2.79 3.33 1ab7A15 ASN 65 HD21 -0.00 0.06 -0.01 -0.04 7.03 7.03 1ab7A15 ASN 65 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 1ab7A15 GLY 66 H 0.01 -0.09 -0.27 -0.55 8.43 7.54 1ab7A15 GLY 66 HA2 0.09 0.19 0.39 -0.51 4.01 4.17 1ab7A15 GLY 66 HA3 0.09 0.03 0.32 -0.51 4.01 3.95 1ab7A15 ALA 67 H 0.03 0.15 0.06 -0.55 8.40 8.10 1ab7A15 ALA 67 HA 0.40 0.08 0.39 -0.75 4.34 4.46 1ab7A15 ALA 67 HB3 -0.14 0.04 -0.00 -0.04 1.41 1.26 1ab7A15 GLU 68 H -0.09 0.00 -0.34 -0.55 8.60 7.63 1ab7A15 GLU 68 HA 0.24 0.09 0.29 -0.75 4.29 4.16 1ab7A15 GLU 68 HB2 -0.04 -0.13 0.04 -0.04 2.09 1.91 1ab7A15 GLU 68 HB3 0.02 0.12 -0.07 -0.04 1.99 2.02 1ab7A15 GLU 68 HG2 0.19 -0.01 -0.00 -0.04 2.34 2.47 1ab7A15 GLU 68 HG3 0.03 0.04 -0.00 -0.04 2.34 2.36 1ab7A15 SER 69 H 0.08 0.31 -0.74 -0.55 8.46 7.57 1ab7A15 SER 69 HA 0.07 0.07 0.61 -0.75 4.49 4.48 1ab7A15 SER 69 HB2 0.08 0.35 0.36 -0.04 3.95 4.70 1ab7A15 SER 69 HB3 0.10 -0.04 0.05 -0.04 3.93 4.00 1ab7A15 VAL 70 H 0.24 0.53 0.14 -0.55 8.24 8.61 1ab7A15 VAL 70 HA 0.35 0.03 0.28 -0.75 4.13 4.04 1ab7A15 VAL 70 HB 0.70 0.02 0.07 -0.04 2.12 2.86 1ab7A15 VAL 70 HG13 0.58 -0.02 -0.05 -0.04 0.97 1.44 1ab7A15 VAL 70 HG23 0.26 0.02 0.05 -0.04 0.95 1.24 1ab7A15 LEU 71 H 0.25 0.31 -0.95 -0.55 8.37 7.43 1ab7A15 LEU 71 HA 0.36 0.01 0.55 -0.75 4.35 4.51 1ab7A15 LEU 71 HB2 -0.16 0.03 -0.02 -0.04 1.64 1.45 1ab7A15 LEU 71 HB3 -0.01 0.14 0.02 -0.04 1.64 1.75 1ab7A15 LEU 71 HG -0.16 0.04 -0.11 -0.04 1.64 1.37 1ab7A15 LEU 71 HD13 0.12 -0.04 -0.01 -0.04 0.93 0.95 1ab7A15 LEU 71 HD23 -1.27 -0.01 -0.09 -0.04 0.89 -0.51 1ab7A15 GLN 72 H 0.11 0.42 -0.01 -0.55 8.47 8.43 1ab7A15 GLN 72 HA 0.01 0.03 0.40 -0.75 4.36 4.04 1ab7A15 GLN 72 HB2 0.03 0.04 0.29 -0.04 2.15 2.48 1ab7A15 GLN 72 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.92 1ab7A15 GLN 72 HG2 -0.03 -0.01 0.09 -0.04 2.40 2.41 1ab7A15 GLN 72 HG3 0.01 0.09 0.12 -0.04 2.39 2.56 1ab7A15 GLN 72 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 1ab7A15 GLN 72 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1ab7A15 VAL 73 H 0.17 0.43 -0.50 -0.55 8.24 7.79 1ab7A15 VAL 73 HA -0.03 0.12 0.50 -0.75 4.13 3.97 1ab7A15 VAL 73 HB 0.28 0.04 0.04 -0.04 2.12 2.44 1ab7A15 VAL 73 HG13 0.54 -0.01 -0.27 -0.04 0.97 1.20 1ab7A15 VAL 73 HG23 0.11 0.02 -0.04 -0.04 0.95 1.00 1ab7A15 PHE 74 H 0.50 0.65 0.04 -0.55 8.34 8.98 1ab7A15 PHE 74 HA 0.21 0.00 0.33 -0.75 4.62 4.41 1ab7A15 PHE 74 HB2 0.26 0.14 0.26 -0.04 3.15 3.76 1ab7A15 PHE 74 HB3 0.18 -0.04 -0.05 -0.04 3.06 3.12 1ab7A15 PHE 74 HD2 0.20 0.18 0.02 -0.04 7.28 7.64 1ab7A15 PHE 74 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.35 1ab7A15 PHE 74 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 1ab7A15 ARG 75 H 0.26 0.54 -0.23 -0.55 8.46 8.48 1ab7A15 ARG 75 HA 0.11 -0.00 0.36 -0.75 4.34 4.06 1ab7A15 ARG 75 HB2 0.06 0.31 0.10 -0.04 1.90 2.33 1ab7A15 ARG 75 HB3 0.02 0.01 -0.07 -0.04 1.80 1.72 1ab7A15 ARG 75 HG2 0.01 0.03 0.00 -0.04 1.67 1.67 1ab7A15 ARG 75 HG3 0.05 -0.11 -0.00 -0.04 1.67 1.57 1ab7A15 ARG 75 HD2 -0.10 -0.01 -0.06 -0.04 3.22 3.02 1ab7A15 ARG 75 HD3 -0.06 0.01 -0.10 -0.04 3.22 3.04 1ab7A15 GLU 76 H 0.06 0.32 -0.39 -0.55 8.60 8.05 1ab7A15 GLU 76 HA -0.04 -0.04 0.41 -0.75 4.29 3.87 1ab7A15 GLU 76 HB2 -0.30 0.02 0.30 -0.04 2.09 2.07 1ab7A15 GLU 76 HB3 -0.91 -0.08 0.11 -0.04 1.99 1.07 1ab7A15 GLU 76 HG2 -0.16 0.05 0.20 -0.04 2.34 2.39 1ab7A15 GLU 76 HG3 -0.39 -0.12 0.04 -0.04 2.34 1.83 1ab7A15 ALA 77 H 0.27 0.43 -0.80 -0.55 8.40 7.75 1ab7A15 ALA 77 HA 0.33 -0.01 0.59 -0.75 4.34 4.49 1ab7A15 ALA 77 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1ab7A15 LYS 78 H 0.08 0.47 0.12 -0.55 8.42 8.54 1ab7A15 LYS 78 HA -0.05 0.18 0.31 -0.75 4.32 3.99 1ab7A15 LYS 78 HB2 0.02 0.19 0.22 -0.04 1.87 2.25 1ab7A15 LYS 78 HB3 0.05 -0.22 0.05 -0.04 1.79 1.63 1ab7A15 LYS 78 HG2 0.08 -0.20 0.03 -0.04 1.46 1.32 1ab7A15 LYS 78 HG3 0.05 0.28 -0.08 -0.04 1.46 1.66 1ab7A15 LYS 78 HD2 0.02 -0.06 -0.07 -0.04 1.69 1.55 1ab7A15 LYS 78 HD3 0.02 0.07 -0.12 -0.04 1.68 1.61 1ab7A15 LYS 78 HE2 0.04 0.24 0.15 -0.04 2.99 3.38 1ab7A15 LYS 78 HE3 0.04 -0.15 0.06 -0.04 2.99 2.90 1ab7A15 ALA 79 H 0.08 0.11 -0.97 -0.55 8.40 7.07 1ab7A15 ALA 79 HA 0.02 0.10 0.64 -0.75 4.34 4.34 1ab7A15 ALA 79 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 1ab7A15 GLU 80 H 0.11 0.30 0.11 -0.55 8.60 8.57 1ab7A15 GLU 80 HA 0.08 -0.06 0.40 -0.75 4.29 3.96 1ab7A15 GLU 80 HB2 0.37 -0.06 0.31 -0.04 2.09 2.66 1ab7A15 GLU 80 HB3 0.23 -0.07 0.11 -0.04 1.99 2.22 1ab7A15 GLU 80 HG2 0.07 -0.12 0.26 -0.04 2.34 2.51 1ab7A15 GLU 80 HG3 0.27 0.05 0.22 -0.04 2.34 2.84 1ab7A15 GLY 81 H 0.08 0.12 0.01 -0.55 8.43 8.09 1ab7A15 GLY 81 HA2 0.01 0.14 0.51 -0.51 4.01 4.16 1ab7A15 GLY 81 HA3 0.02 -0.10 0.26 -0.51 4.01 3.68 1ab7A15 ALA 82 H -0.04 -0.10 0.20 -0.55 8.40 7.91 1ab7A15 ALA 82 HA -0.29 -0.02 0.29 -0.75 4.34 3.57 1ab7A15 ALA 82 HB3 -0.49 -0.06 -0.16 -0.04 1.41 0.65 1ab7A15 ASP 83 H -0.62 0.06 0.05 -0.55 8.40 7.34 1ab7A15 ASP 83 HA -0.09 0.33 0.86 -0.75 4.63 4.98 1ab7A15 ASP 83 HB2 0.03 -0.09 0.19 -0.04 2.71 2.80 1ab7A15 ASP 83 HB3 0.01 -0.03 0.26 -0.04 2.70 2.90 1ab7A15 ILE 84 H -0.18 0.28 -0.42 -0.55 8.25 7.38 1ab7A15 ILE 84 HA 0.06 0.26 0.93 -0.75 4.18 4.67 1ab7A15 ILE 84 HB -0.00 0.01 -0.03 -0.04 1.89 1.83 1ab7A15 ILE 84 HG12 0.29 0.01 -0.10 -0.04 1.49 1.65 1ab7A15 ILE 84 HG13 -0.73 -0.08 -0.35 -0.04 1.21 0.02 1ab7A15 ILE 84 HG23 0.33 -0.03 -0.25 -0.04 0.93 0.94 1ab7A15 ILE 84 HD13 -0.18 0.00 -0.10 -0.04 0.88 0.57 1ab7A15 THR 85 H 0.11 0.31 0.15 -0.55 8.28 8.30 1ab7A15 THR 85 HA 0.05 0.26 0.90 -0.75 4.39 4.84 1ab7A15 THR 85 HB 0.04 0.04 0.00 -0.04 4.32 4.37 1ab7A15 THR 85 HG23 0.05 0.12 -0.06 -0.04 1.22 1.29 1ab7A15 ILE 86 H 0.07 0.31 -0.05 -0.55 8.25 8.03 1ab7A15 ILE 86 HA 0.11 -0.01 0.59 -0.75 4.18 4.11 1ab7A15 ILE 86 HB 0.08 0.08 0.07 -0.04 1.89 2.08 1ab7A15 ILE 86 HG12 0.20 -0.01 -0.18 -0.04 1.49 1.46 1ab7A15 ILE 86 HG13 0.18 -0.04 -0.04 -0.04 1.21 1.27 1ab7A15 ILE 86 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 1ab7A15 ILE 86 HD13 0.32 -0.03 -0.34 -0.04 0.88 0.79 1ab7A15 ILE 87 H 0.08 0.42 0.19 -0.55 8.25 8.40 1ab7A15 ILE 87 HA 0.03 0.18 0.46 -0.75 4.18 4.10 1ab7A15 ILE 87 HB 0.09 -0.41 0.35 -0.04 1.89 1.88 1ab7A15 ILE 87 HG12 0.04 0.08 -0.15 -0.04 1.49 1.42 1ab7A15 ILE 87 HG13 0.05 0.10 -0.27 -0.04 1.21 1.05 1ab7A15 ILE 87 HG23 0.05 0.03 -0.21 -0.04 0.93 0.76 1ab7A15 ILE 87 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 1ab7A15 LEU 88 H 0.15 -0.18 0.22 -0.55 8.37 8.02 1ab7A15 LEU 88 HA 0.05 -0.04 0.30 -0.75 4.35 3.90 1ab7A15 LEU 88 HB2 -0.13 0.31 0.38 -0.04 1.64 2.16 1ab7A15 LEU 88 HB3 -0.38 -0.10 0.11 -0.04 1.64 1.24 1ab7A15 LEU 88 HG -0.06 -0.04 -1.18 -0.04 1.64 0.32 1ab7A15 LEU 88 HD13 -0.33 0.01 -0.11 -0.04 0.93 0.45 1ab7A15 LEU 88 HD23 -0.24 -0.03 -0.06 -0.04 0.89 0.51 1ab7A15 SER 89 H 0.11 0.23 0.05 -0.55 8.46 8.31 1ab7A15 SER 89 HA 0.06 0.01 0.28 -0.75 4.49 4.08 1ab7A15 SER 89 HB2 0.02 0.20 0.21 -0.04 3.95 4.34 1ab7A15 SER 89 HB3 0.03 -0.04 -0.43 -0.04 3.93 3.44