============================================================================= 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 2.391 -5.952 -2.271 -99.200 -91.000 TYR 29 0.840 -8.704 -13.856 1.392 -99.200 -91.000 TYR 30 0.840 -2.848 -8.292 0.425 -99.200 -91.000 TRP 38 1.040 -9.161 -1.682 -7.314 -99.200 -91.000 TRP6 38 1.020 -9.414 0.668 -6.890 -99.200 -91.000 TRP 44 1.040 -9.725 -5.957 4.275 -99.200 -91.000 TRP6 44 1.020 -10.197 -8.285 4.594 -99.200 -91.000 TYR 47 0.840 -10.900 3.621 1.799 -99.200 -91.000 TRP 53 1.040 5.217 4.488 -0.034 -99.200 -91.000 TRP6 53 1.020 3.778 2.858 -1.034 -99.200 -91.000 PHE 56 1.000 6.681 4.663 -4.199 -99.200 -91.000 PHE 74 1.000 -2.767 1.919 0.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab7A12 LYS 1 HA 0.03 -0.03 0.17 -0.75 4.32 3.74 1ab7A12 LYS 1 HB2 0.07 -0.15 -0.05 -0.04 1.87 1.69 1ab7A12 LYS 1 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 1ab7A12 LYS 1 HG2 -0.00 0.00 0.07 -0.04 1.46 1.48 1ab7A12 LYS 1 HG3 -0.01 0.15 0.13 -0.04 1.46 1.69 1ab7A12 LYS 1 HD2 -0.02 -0.35 0.15 -0.04 1.69 1.43 1ab7A12 LYS 1 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 1ab7A12 LYS 1 HE2 0.03 0.25 0.00 -0.04 2.99 3.23 1ab7A12 LYS 1 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.91 1ab7A12 LYS 2 H 0.03 0.19 0.02 -0.55 8.42 8.11 1ab7A12 LYS 2 HA 0.05 -0.00 1.02 -0.75 4.32 4.64 1ab7A12 LYS 2 HB2 0.03 0.08 -0.06 -0.04 1.87 1.88 1ab7A12 LYS 2 HB3 0.01 -0.03 0.16 -0.04 1.79 1.90 1ab7A12 LYS 2 HG2 0.01 0.14 -0.19 -0.04 1.46 1.37 1ab7A12 LYS 2 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1ab7A12 LYS 2 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1ab7A12 LYS 2 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1ab7A12 LYS 2 HE2 -0.01 0.05 -0.15 -0.04 2.99 2.84 1ab7A12 LYS 2 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1ab7A12 ALA 3 H 0.06 0.16 0.10 -0.55 8.40 8.17 1ab7A12 ALA 3 HA -0.03 0.11 0.72 -0.75 4.34 4.40 1ab7A12 ALA 3 HB3 -0.01 -0.03 -0.03 -0.04 1.41 1.30 1ab7A12 VAL 4 H -0.12 0.20 0.16 -0.55 8.24 7.93 1ab7A12 VAL 4 HA -0.14 0.27 0.93 -0.75 4.13 4.43 1ab7A12 VAL 4 HB -0.09 -0.05 0.09 -0.04 2.12 2.02 1ab7A12 VAL 4 HG13 -0.07 0.03 -0.03 -0.04 0.97 0.86 1ab7A12 VAL 4 HG23 -0.04 0.02 -0.37 -0.04 0.95 0.51 1ab7A12 ILE 5 H -0.33 0.61 0.11 -0.55 8.25 8.09 1ab7A12 ILE 5 HA -0.51 0.12 0.74 -0.75 4.18 3.78 1ab7A12 ILE 5 HB -1.40 -0.12 0.11 -0.04 1.89 0.44 1ab7A12 ILE 5 HG12 -0.78 -0.02 -0.35 -0.04 1.49 0.30 1ab7A12 ILE 5 HG13 -1.86 0.05 -0.14 -0.04 1.21 -0.78 1ab7A12 ILE 5 HG23 -1.35 -0.00 -0.14 -0.04 0.93 -0.61 1ab7A12 ILE 5 HD13 -1.42 0.01 -0.19 -0.04 0.88 -0.77 1ab7A12 ASN 6 H -0.22 0.23 0.09 -0.55 8.53 8.08 1ab7A12 ASN 6 HA -0.06 0.18 0.99 -0.75 4.76 5.11 1ab7A12 ASN 6 HB2 -0.06 -0.12 0.16 -0.04 2.88 2.81 1ab7A12 ASN 6 HB3 -0.04 0.03 0.06 -0.04 2.79 2.79 1ab7A12 ASN 6 HD21 -0.04 -0.02 -0.06 -0.04 7.03 6.87 1ab7A12 ASN 6 HD22 -0.06 0.10 -0.09 -0.04 7.74 7.65 1ab7A12 GLY 7 H 0.02 0.22 0.02 -0.55 8.43 8.15 1ab7A12 GLY 7 HA2 0.01 0.12 0.40 -0.51 4.01 4.03 1ab7A12 GLY 7 HA3 0.05 0.28 0.22 -0.51 4.01 4.04 1ab7A12 GLU 8 H -0.01 -0.05 -0.41 -0.55 8.60 7.59 1ab7A12 GLU 8 HA 0.00 0.24 0.75 -0.75 4.29 4.53 1ab7A12 GLU 8 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.01 1ab7A12 GLU 8 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.92 1ab7A12 GLU 8 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 1ab7A12 GLU 8 HG3 -0.00 0.04 0.11 -0.04 2.34 2.45 1ab7A12 GLN 9 H -0.02 -0.05 -0.27 -0.55 8.47 7.58 1ab7A12 GLN 9 HA -0.01 0.26 0.82 -0.75 4.36 4.67 1ab7A12 GLN 9 HB2 -0.02 -0.02 -0.06 -0.04 2.15 2.01 1ab7A12 GLN 9 HB3 -0.04 0.00 -0.00 -0.04 2.02 1.94 1ab7A12 GLN 9 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.36 1ab7A12 GLN 9 HG3 -0.02 0.04 0.06 -0.04 2.39 2.44 1ab7A12 GLN 9 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1ab7A12 GLN 9 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.65 1ab7A12 ILE 10 H -0.03 0.17 -0.09 -0.55 8.25 7.75 1ab7A12 ILE 10 HA -0.02 0.02 0.49 -0.75 4.18 3.92 1ab7A12 ILE 10 HB -0.02 0.03 0.12 -0.04 1.89 1.98 1ab7A12 ILE 10 HG12 -0.07 0.01 0.12 -0.04 1.49 1.50 1ab7A12 ILE 10 HG13 -0.11 -0.12 -0.06 -0.04 1.21 0.88 1ab7A12 ILE 10 HG23 0.00 -0.06 -0.26 -0.04 0.93 0.58 1ab7A12 ILE 10 HD13 -0.06 -0.03 -0.37 -0.04 0.88 0.38 1ab7A12 ARG 11 H -0.01 0.30 0.22 -0.55 8.46 8.42 1ab7A12 ARG 11 HA -0.00 0.10 0.28 -0.75 4.34 3.96 1ab7A12 ARG 11 HB2 -0.00 -0.08 0.03 -0.04 1.90 1.81 1ab7A12 ARG 11 HB3 -0.00 0.04 0.08 -0.04 1.80 1.88 1ab7A12 ARG 11 HG2 -0.01 0.17 0.13 -0.04 1.67 1.92 1ab7A12 ARG 11 HG3 -0.00 -0.10 0.20 -0.04 1.67 1.72 1ab7A12 ARG 11 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.18 1ab7A12 ARG 11 HD3 -0.00 0.02 0.04 -0.04 3.22 3.23 1ab7A12 SER 12 H 0.00 0.04 -0.07 -0.55 8.46 7.88 1ab7A12 SER 12 HA 0.01 0.25 0.68 -0.75 4.49 4.68 1ab7A12 SER 12 HB2 -0.00 0.04 -0.16 -0.04 3.95 3.79 1ab7A12 SER 12 HB3 -0.00 -0.20 -0.01 -0.04 3.93 3.68 1ab7A12 ILE 13 H 0.02 0.26 0.11 -0.55 8.25 8.10 1ab7A12 ILE 13 HA 0.10 0.06 0.35 -0.75 4.18 3.93 1ab7A12 ILE 13 HB 0.04 0.02 0.20 -0.04 1.89 2.11 1ab7A12 ILE 13 HG12 0.26 -0.04 0.06 -0.04 1.49 1.73 1ab7A12 ILE 13 HG13 0.10 -0.11 0.08 -0.04 1.21 1.24 1ab7A12 ILE 13 HG23 -0.03 0.05 -0.00 -0.04 0.93 0.91 1ab7A12 ILE 13 HD13 -0.35 0.03 -0.15 -0.04 0.88 0.37 1ab7A12 SER 14 H 0.00 0.05 -0.57 -0.55 8.46 7.40 1ab7A12 SER 14 HA -0.03 0.09 0.36 -0.75 4.49 4.15 1ab7A12 SER 14 HB2 -0.00 -0.07 0.06 -0.04 3.95 3.89 1ab7A12 SER 14 HB3 -0.00 0.09 -0.05 -0.04 3.93 3.93 1ab7A12 ASP 15 H 0.02 0.20 -0.05 -0.55 8.40 8.02 1ab7A12 ASP 15 HA 0.02 0.11 0.41 -0.75 4.63 4.41 1ab7A12 ASP 15 HB2 0.00 -0.14 0.20 -0.04 2.71 2.73 1ab7A12 ASP 15 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 1ab7A12 LEU 16 H 0.07 0.30 -0.67 -0.55 8.37 7.52 1ab7A12 LEU 16 HA -0.06 0.04 0.44 -0.75 4.35 4.02 1ab7A12 LEU 16 HB2 0.09 -0.04 0.04 -0.04 1.64 1.69 1ab7A12 LEU 16 HB3 0.32 0.18 0.25 -0.04 1.64 2.34 1ab7A12 LEU 16 HG 0.07 -0.01 -0.14 -0.04 1.64 1.52 1ab7A12 LEU 16 HD13 -0.36 -0.01 -0.06 -0.04 0.93 0.46 1ab7A12 LEU 16 HD23 0.27 -0.01 -0.07 -0.04 0.89 1.03 1ab7A12 HIS 17 H 0.42 0.53 0.09 -0.55 8.41 8.91 1ab7A12 HIS 17 HA 0.15 0.00 0.36 -0.75 4.63 4.38 1ab7A12 HIS 17 HB2 0.08 0.12 0.10 -0.04 3.26 3.53 1ab7A12 HIS 17 HB3 0.26 0.04 0.05 -0.04 3.20 3.51 1ab7A12 HIS 17 HD2 0.08 0.07 0.08 -0.04 6.97 7.16 1ab7A12 HIS 17 HE1 0.11 -0.14 -0.33 -0.04 7.75 7.34 1ab7A12 GLN 18 H 0.12 0.20 -0.89 -0.55 8.47 7.35 1ab7A12 GLN 18 HA 0.07 0.13 0.54 -0.75 4.36 4.35 1ab7A12 GLN 18 HB2 0.03 0.03 0.15 -0.04 2.15 2.31 1ab7A12 GLN 18 HB3 0.02 0.01 0.02 -0.04 2.02 2.02 1ab7A12 GLN 18 HG2 0.06 0.03 -0.05 -0.04 2.40 2.39 1ab7A12 GLN 18 HG3 0.06 0.29 -0.02 -0.04 2.39 2.67 1ab7A12 GLN 18 HE21 0.02 -0.11 -0.44 -0.04 6.97 6.40 1ab7A12 GLN 18 HE22 0.01 -0.00 -0.09 -0.04 7.69 7.57 1ab7A12 THR 19 H -0.01 0.43 -0.12 -0.55 8.28 8.04 1ab7A12 THR 19 HA -0.05 0.07 0.54 -0.75 4.39 4.19 1ab7A12 THR 19 HB -0.13 0.13 0.34 -0.04 4.32 4.62 1ab7A12 THR 19 HG23 -0.20 -0.03 0.05 -0.04 1.22 1.00 1ab7A12 LEU 20 H -0.04 0.40 -0.25 -0.55 8.37 7.93 1ab7A12 LEU 20 HA -0.03 0.04 0.56 -0.75 4.35 4.16 1ab7A12 LEU 20 HB2 -0.04 0.11 -0.03 -0.04 1.64 1.64 1ab7A12 LEU 20 HB3 0.14 -0.02 0.02 -0.04 1.64 1.74 1ab7A12 LEU 20 HG -0.08 0.35 0.07 -0.04 1.64 1.95 1ab7A12 LEU 20 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1ab7A12 LEU 20 HD23 -0.28 -0.02 -0.18 -0.04 0.89 0.37 1ab7A12 LYS 21 H -0.05 0.31 -0.36 -0.55 8.42 7.76 1ab7A12 LYS 21 HA -0.36 -0.04 0.43 -0.75 4.32 3.59 1ab7A12 LYS 21 HB2 -0.11 0.00 0.09 -0.04 1.87 1.81 1ab7A12 LYS 21 HB3 -0.00 0.00 0.21 -0.04 1.79 1.96 1ab7A12 LYS 21 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.21 1ab7A12 LYS 21 HG3 -0.16 -0.02 0.10 -0.04 1.46 1.33 1ab7A12 LYS 21 HD2 -0.01 0.07 -0.10 -0.04 1.69 1.61 1ab7A12 LYS 21 HD3 0.15 -0.09 -0.06 -0.04 1.68 1.64 1ab7A12 LYS 21 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 1ab7A12 LYS 21 HE3 0.01 -0.12 -0.06 -0.04 2.99 2.78 1ab7A12 LYS 22 H -0.05 0.16 -0.61 -0.55 8.42 7.36 1ab7A12 LYS 22 HA -0.02 0.13 0.60 -0.75 4.32 4.27 1ab7A12 LYS 22 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 1ab7A12 LYS 22 HB3 -0.03 -0.00 0.23 -0.04 1.79 1.94 1ab7A12 LYS 22 HG2 -0.02 0.04 -0.36 -0.04 1.46 1.08 1ab7A12 LYS 22 HG3 -0.01 -0.00 -0.00 -0.04 1.46 1.40 1ab7A12 LYS 22 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1ab7A12 LYS 22 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1ab7A12 LYS 22 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1ab7A12 LYS 22 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1ab7A12 GLU 23 H -0.04 0.39 -0.04 -0.55 8.60 8.36 1ab7A12 GLU 23 HA -0.00 0.12 0.54 -0.75 4.29 4.20 1ab7A12 GLU 23 HB2 0.00 -0.11 0.19 -0.04 2.09 2.14 1ab7A12 GLU 23 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 1ab7A12 GLU 23 HG2 -0.05 0.11 0.25 -0.04 2.34 2.61 1ab7A12 GLU 23 HG3 -0.07 -0.24 0.21 -0.04 2.34 2.20 1ab7A12 LEU 24 H 0.00 0.27 0.05 -0.55 8.37 8.15 1ab7A12 LEU 24 HA 0.08 -0.00 0.33 -0.75 4.35 4.01 1ab7A12 LEU 24 HB2 -0.13 0.07 -0.03 -0.04 1.64 1.51 1ab7A12 LEU 24 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.51 1ab7A12 LEU 24 HG 0.08 -0.08 0.18 -0.04 1.64 1.78 1ab7A12 LEU 24 HD13 0.06 -0.07 -0.07 -0.04 0.93 0.81 1ab7A12 LEU 24 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.99 1ab7A12 ALA 25 H -0.01 -0.03 -0.94 -0.55 8.40 6.87 1ab7A12 ALA 25 HA 0.05 0.13 0.25 -0.75 4.34 4.01 1ab7A12 ALA 25 HB3 0.15 -0.02 -0.07 -0.04 1.41 1.43 1ab7A12 LEU 26 H -0.20 0.10 0.09 -0.55 8.37 7.82 1ab7A12 LEU 26 HA -1.21 0.13 0.46 -0.75 4.35 2.97 1ab7A12 LEU 26 HB2 -0.70 0.02 0.01 -0.04 1.64 0.93 1ab7A12 LEU 26 HB3 -1.06 -0.07 0.04 -0.04 1.64 0.51 1ab7A12 LEU 26 HG -0.50 -0.02 -0.06 -0.04 1.64 1.02 1ab7A12 LEU 26 HD13 -1.64 -0.03 -0.21 -0.04 0.93 -1.00 1ab7A12 LEU 26 HD23 -0.97 0.02 -0.21 -0.04 0.89 -0.32 1ab7A12 PRO 27 HA -0.08 0.19 0.42 -0.51 4.44 4.46 1ab7A12 PRO 27 HB2 -0.89 -0.22 0.15 -0.04 2.28 1.27 1ab7A12 PRO 27 HB3 0.02 0.13 0.11 -0.04 2.02 2.24 1ab7A12 PRO 27 HG2 -1.70 -0.11 -0.06 -0.04 2.03 0.12 1ab7A12 PRO 27 HG3 -0.60 0.13 0.04 -0.04 2.03 1.56 1ab7A12 PRO 27 HD2 -1.03 0.01 0.10 -0.04 3.68 2.73 1ab7A12 PRO 27 HD3 -3.04 0.27 0.17 -0.04 3.65 1.01 1ab7A12 GLU 28 H -0.24 0.11 0.14 -0.55 8.60 8.07 1ab7A12 GLU 28 HA -0.07 0.20 0.55 -0.75 4.29 4.21 1ab7A12 GLU 28 HB2 -0.02 0.05 0.09 -0.04 2.09 2.16 1ab7A12 GLU 28 HB3 -0.01 -0.08 0.15 -0.04 1.99 2.01 1ab7A12 GLU 28 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 1ab7A12 GLU 28 HG3 -0.00 0.04 -0.16 -0.04 2.34 2.17 1ab7A12 TYR 29 H -0.26 0.05 0.04 -0.55 8.29 7.57 1ab7A12 TYR 29 HA -0.01 0.08 0.31 -0.75 4.56 4.19 1ab7A12 TYR 29 HB2 -0.00 0.01 0.04 -0.04 3.06 3.06 1ab7A12 TYR 29 HB3 0.01 -0.01 0.08 -0.04 2.98 3.03 1ab7A12 TYR 29 HD2 0.02 -0.02 -0.39 -0.04 7.15 6.71 1ab7A12 TYR 29 HE2 0.03 0.04 -0.05 -0.04 6.85 6.82 1ab7A12 TYR 30 H -0.45 -0.06 -1.17 -0.55 8.29 6.07 1ab7A12 TYR 30 HA -0.09 -0.07 0.19 -0.75 4.56 3.83 1ab7A12 TYR 30 HB2 -0.48 -0.03 -0.07 -0.04 3.06 2.44 1ab7A12 TYR 30 HB3 -0.25 0.22 -0.14 -0.04 2.98 2.76 1ab7A12 TYR 30 HD2 -0.13 -0.01 -0.15 -0.04 7.15 6.83 1ab7A12 TYR 30 HE2 0.02 -0.10 -0.16 -0.04 6.85 6.57 1ab7A12 GLY 31 H -0.13 0.02 0.12 -0.55 8.43 7.89 1ab7A12 GLY 31 HA2 -0.26 0.21 0.65 -0.51 4.01 4.10 1ab7A12 GLY 31 HA3 -0.19 -0.12 0.36 -0.51 4.01 3.55 1ab7A12 GLU 32 H -0.27 0.21 0.10 -0.55 8.60 8.09 1ab7A12 GLU 32 HA -0.10 0.18 0.56 -0.75 4.29 4.18 1ab7A12 GLU 32 HB2 -0.37 -0.05 0.15 -0.04 2.09 1.77 1ab7A12 GLU 32 HB3 -0.20 0.12 0.09 -0.04 1.99 1.96 1ab7A12 GLU 32 HG2 -0.18 -0.04 -0.01 -0.04 2.34 2.07 1ab7A12 GLU 32 HG3 -0.32 -0.07 0.13 -0.04 2.34 2.04 1ab7A12 ASN 33 H -0.03 0.39 -0.62 -0.55 8.53 7.73 1ab7A12 ASN 33 HA 0.24 0.23 0.73 -0.75 4.76 5.21 1ab7A12 ASN 33 HB2 0.07 -0.15 0.13 -0.04 2.88 2.90 1ab7A12 ASN 33 HB3 0.02 0.18 -0.01 -0.04 2.79 2.94 1ab7A12 ASN 33 HD21 -0.04 0.07 -0.05 -0.04 7.03 6.97 1ab7A12 ASN 33 HD22 -0.02 0.12 -0.09 -0.04 7.74 7.70 1ab7A12 LEU 34 H 0.15 0.25 0.11 -0.55 8.37 8.33 1ab7A12 LEU 34 HA 0.21 0.12 0.50 -0.75 4.35 4.43 1ab7A12 LEU 34 HB2 0.10 0.10 0.01 -0.04 1.64 1.80 1ab7A12 LEU 34 HB3 0.15 0.07 -0.24 -0.04 1.64 1.59 1ab7A12 LEU 34 HG 0.12 -0.05 0.09 -0.04 1.64 1.75 1ab7A12 LEU 34 HD13 0.06 0.01 -0.11 -0.04 0.93 0.85 1ab7A12 LEU 34 HD23 0.03 0.04 0.01 -0.04 0.89 0.94 1ab7A12 ASP 35 H 0.12 -0.02 -0.36 -0.55 8.40 7.60 1ab7A12 ASP 35 HA 0.18 0.24 0.56 -0.75 4.63 4.85 1ab7A12 ASP 35 HB2 0.09 0.10 -0.08 -0.04 2.71 2.77 1ab7A12 ASP 35 HB3 0.08 0.10 0.03 -0.04 2.70 2.87 1ab7A12 ALA 36 H 0.09 0.01 -0.08 -0.55 8.40 7.88 1ab7A12 ALA 36 HA 0.12 0.21 0.47 -0.75 4.34 4.38 1ab7A12 ALA 36 HB3 0.03 0.08 0.15 -0.04 1.41 1.63 1ab7A12 LEU 37 H 0.22 0.14 -0.26 -0.55 8.37 7.93 1ab7A12 LEU 37 HA 0.23 0.11 0.38 -0.75 4.35 4.31 1ab7A12 LEU 37 HB2 0.37 0.08 0.12 -0.04 1.64 2.17 1ab7A12 LEU 37 HB3 0.24 -0.11 0.20 -0.04 1.64 1.93 1ab7A12 LEU 37 HG 0.00 -0.04 -0.14 -0.04 1.64 1.42 1ab7A12 LEU 37 HD13 0.19 0.00 -0.05 -0.04 0.93 1.03 1ab7A12 LEU 37 HD23 0.16 -0.03 -0.06 -0.04 0.89 0.92 1ab7A12 TRP 38 H 0.32 0.24 -0.39 -0.55 7.97 7.59 1ab7A12 TRP 38 HA -0.02 -0.04 0.31 -0.75 4.62 4.12 1ab7A12 TRP 38 HB2 0.03 -0.08 0.15 -0.04 3.23 3.29 1ab7A12 TRP 38 HB3 0.04 0.14 0.21 -0.04 3.23 3.58 1ab7A12 TRP 38 HD1 0.03 0.01 -0.11 -0.04 7.22 7.11 1ab7A12 TRP 38 HE1 0.03 0.01 -0.06 -0.04 10.20 10.14 1ab7A12 TRP 38 HE3 -0.01 -0.06 0.00 -0.04 7.59 7.48 1ab7A12 TRP 38 HZ2 0.02 0.01 0.00 -0.04 7.44 7.44 1ab7A12 TRP 38 HZ3 -0.01 0.02 -0.66 -0.04 7.13 6.44 1ab7A12 TRP 38 HH2 0.01 0.08 0.01 -0.04 7.19 7.25 1ab7A12 ASP 39 H 0.21 0.27 -0.61 -0.55 8.40 7.72 1ab7A12 ASP 39 HA -0.13 0.04 0.22 -0.75 4.63 4.01 1ab7A12 ASP 39 HB2 0.12 -0.02 0.22 -0.04 2.71 2.98 1ab7A12 ASP 39 HB3 0.07 0.00 -0.09 -0.04 2.70 2.65 1ab7A12 ALA 40 H -0.00 0.18 -0.79 -0.55 8.40 7.24 1ab7A12 ALA 40 HA 0.13 0.17 0.26 -0.75 4.34 4.14 1ab7A12 ALA 40 HB3 -0.29 -0.03 0.03 -0.04 1.41 1.08 1ab7A12 LEU 41 H -0.12 0.49 0.06 -0.55 8.37 8.25 1ab7A12 LEU 41 HA -0.05 -0.06 0.34 -0.75 4.35 3.83 1ab7A12 LEU 41 HB2 -0.18 0.06 0.06 -0.04 1.64 1.54 1ab7A12 LEU 41 HB3 -0.11 0.01 -0.05 -0.04 1.64 1.44 1ab7A12 LEU 41 HG -0.36 -0.01 0.01 -0.04 1.64 1.24 1ab7A12 LEU 41 HD13 -0.99 -0.02 -0.20 -0.04 0.93 -0.31 1ab7A12 LEU 41 HD23 -0.34 -0.01 -0.05 -0.04 0.89 0.45 1ab7A12 THR 42 H -0.54 0.37 -0.22 -0.55 8.28 7.34 1ab7A12 THR 42 HA -0.12 0.03 0.59 -0.75 4.39 4.14 1ab7A12 THR 42 HB -1.03 -0.11 0.09 -0.04 4.32 3.23 1ab7A12 THR 42 HG23 -1.90 -0.00 -0.01 -0.04 1.22 -0.74 1ab7A12 GLY 43 H -0.11 0.30 -0.31 -0.55 8.43 7.77 1ab7A12 GLY 43 HA2 -0.06 -0.11 0.29 -0.51 4.01 3.62 1ab7A12 GLY 43 HA3 -0.05 0.13 0.68 -0.51 4.01 4.26 1ab7A12 TRP 44 H -0.04 0.02 0.24 -0.55 7.97 7.65 1ab7A12 TRP 44 HA -0.10 -0.01 0.47 -0.75 4.62 4.23 1ab7A12 TRP 44 HB2 -0.06 0.19 0.05 -0.04 3.23 3.36 1ab7A12 TRP 44 HB3 -0.12 -0.26 -0.13 -0.04 3.23 2.67 1ab7A12 TRP 44 HD1 -0.14 -0.03 -0.76 -0.04 7.22 6.25 1ab7A12 TRP 44 HE1 -0.11 0.35 -0.40 -0.04 10.20 10.00 1ab7A12 TRP 44 HE3 0.04 0.08 0.05 -0.04 7.59 7.72 1ab7A12 TRP 44 HZ2 -0.09 0.31 0.06 -0.04 7.44 7.68 1ab7A12 TRP 44 HZ3 0.14 -0.07 0.02 -0.04 7.13 7.18 1ab7A12 TRP 44 HH2 -0.05 -0.11 0.01 -0.04 7.19 7.00 1ab7A12 VAL 45 H 0.04 0.29 0.02 -0.55 8.24 8.04 1ab7A12 VAL 45 HA 0.06 0.18 0.46 -0.75 4.13 4.08 1ab7A12 VAL 45 HB -0.19 0.12 0.19 -0.04 2.12 2.20 1ab7A12 VAL 45 HG13 -0.29 -0.05 -0.20 -0.04 0.97 0.39 1ab7A12 VAL 45 HG23 0.04 -0.04 -0.07 -0.04 0.95 0.85 1ab7A12 GLU 46 H -0.17 0.16 0.12 -0.55 8.60 8.17 1ab7A12 GLU 46 HA -0.33 0.12 0.94 -0.75 4.29 4.26 1ab7A12 GLU 46 HB2 -0.16 0.01 -0.00 -0.04 2.09 1.90 1ab7A12 GLU 46 HB3 -0.09 0.01 0.15 -0.04 1.99 2.02 1ab7A12 GLU 46 HG2 -0.05 0.00 -0.11 -0.04 2.34 2.14 1ab7A12 GLU 46 HG3 -0.09 0.15 -0.11 -0.04 2.34 2.25 1ab7A12 TYR 47 H -0.28 0.11 0.09 -0.55 8.29 7.66 1ab7A12 TYR 47 HA 0.02 0.14 0.44 -0.75 4.56 4.40 1ab7A12 TYR 47 HB2 -0.00 0.04 0.08 -0.04 3.06 3.13 1ab7A12 TYR 47 HB3 0.02 0.07 0.18 -0.04 2.98 3.21 1ab7A12 TYR 47 HD2 0.00 0.10 -0.12 -0.04 7.15 7.09 1ab7A12 TYR 47 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.65 1ab7A12 PRO 48 HA 0.18 0.14 0.56 -0.51 4.44 4.82 1ab7A12 PRO 48 HB2 0.07 0.03 0.04 -0.04 2.28 2.38 1ab7A12 PRO 48 HB3 0.06 -0.03 0.17 -0.04 2.02 2.19 1ab7A12 PRO 48 HG2 0.05 0.02 0.13 -0.04 2.03 2.19 1ab7A12 PRO 48 HG3 0.05 -0.03 0.12 -0.04 2.03 2.12 1ab7A12 PRO 48 HD2 0.05 0.10 0.26 -0.04 3.68 4.05 1ab7A12 PRO 48 HD3 0.06 0.04 0.28 -0.04 3.65 3.98 1ab7A12 LEU 49 H 0.24 0.24 0.28 -0.55 8.37 8.59 1ab7A12 LEU 49 HA 0.16 0.73 0.98 -0.75 4.35 5.47 1ab7A12 LEU 49 HB2 0.33 0.21 -0.07 -0.04 1.64 2.08 1ab7A12 LEU 49 HB3 0.47 -0.16 -0.00 -0.04 1.64 1.91 1ab7A12 LEU 49 HG 0.25 -0.10 -0.44 -0.04 1.64 1.32 1ab7A12 LEU 49 HD13 0.17 -0.02 -0.22 -0.04 0.93 0.82 1ab7A12 LEU 49 HD23 0.55 -0.03 -0.15 -0.04 0.89 1.22 1ab7A12 VAL 50 H 0.12 0.30 0.16 -0.55 8.24 8.27 1ab7A12 VAL 50 HA 0.08 0.11 1.05 -0.75 4.13 4.63 1ab7A12 VAL 50 HB 0.05 0.16 0.27 -0.04 2.12 2.57 1ab7A12 VAL 50 HG13 0.03 -0.03 0.01 -0.04 0.97 0.94 1ab7A12 VAL 50 HG23 0.05 0.03 -0.02 -0.04 0.95 0.96 1ab7A12 LEU 51 H 0.10 0.40 0.01 -0.55 8.37 8.34 1ab7A12 LEU 51 HA -0.09 0.13 0.61 -0.75 4.35 4.24 1ab7A12 LEU 51 HB2 0.07 -0.01 -0.05 -0.04 1.64 1.60 1ab7A12 LEU 51 HB3 0.07 -0.05 0.19 -0.04 1.64 1.81 1ab7A12 LEU 51 HG -0.11 -0.01 -0.12 -0.04 1.64 1.37 1ab7A12 LEU 51 HD13 -1.61 -0.01 -0.14 -0.04 0.93 -0.87 1ab7A12 LEU 51 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 1ab7A12 GLU 52 H -0.02 0.76 -0.03 -0.55 8.60 8.76 1ab7A12 GLU 52 HA 0.05 0.01 0.42 -0.75 4.29 4.02 1ab7A12 GLU 52 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1ab7A12 GLU 52 HB3 -0.03 0.10 0.26 -0.04 1.99 2.28 1ab7A12 GLU 52 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 1ab7A12 GLU 52 HG3 0.03 0.03 -0.26 -0.04 2.34 2.10 1ab7A12 TRP 53 H 0.21 0.40 0.48 -0.55 7.97 8.51 1ab7A12 TRP 53 HA -0.01 -0.15 0.63 -0.75 4.62 4.32 1ab7A12 TRP 53 HB2 -0.02 0.01 0.20 -0.04 3.23 3.39 1ab7A12 TRP 53 HB3 0.07 0.14 0.34 -0.04 3.23 3.73 1ab7A12 TRP 53 HD1 0.15 0.33 -0.49 -0.04 7.22 7.17 1ab7A12 TRP 53 HE1 -0.21 0.05 -0.17 -0.04 10.20 9.83 1ab7A12 TRP 53 HE3 -0.12 0.06 -0.06 -0.04 7.59 7.43 1ab7A12 TRP 53 HZ2 -0.20 -0.08 -0.08 -0.04 7.44 7.03 1ab7A12 TRP 53 HZ3 -0.05 -0.02 -0.21 -0.04 7.13 6.82 1ab7A12 TRP 53 HH2 0.07 -0.08 -0.03 -0.04 7.19 7.11 1ab7A12 ARG 54 H -0.01 0.41 0.27 -0.55 8.46 8.57 1ab7A12 ARG 54 HA 0.13 0.10 0.39 -0.75 4.34 4.20 1ab7A12 ARG 54 HB2 0.04 -0.09 0.28 -0.04 1.90 2.09 1ab7A12 ARG 54 HB3 0.06 -0.15 0.24 -0.04 1.80 1.91 1ab7A12 ARG 54 HG2 0.02 -0.00 -0.03 -0.04 1.67 1.63 1ab7A12 ARG 54 HG3 -0.04 0.30 0.16 -0.04 1.67 2.05 1ab7A12 ARG 54 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.10 1ab7A12 ARG 54 HD3 0.01 -0.07 0.06 -0.04 3.22 3.18 1ab7A12 GLN 55 H 0.10 0.08 0.12 -0.55 8.47 8.22 1ab7A12 GLN 55 HA 0.14 0.07 0.38 -0.75 4.36 4.19 1ab7A12 GLN 55 HB2 0.07 -0.14 0.16 -0.04 2.15 2.20 1ab7A12 GLN 55 HB3 0.08 -0.06 0.06 -0.04 2.02 2.06 1ab7A12 GLN 55 HG2 0.05 0.03 0.05 -0.04 2.40 2.49 1ab7A12 GLN 55 HG3 0.07 0.06 0.10 -0.04 2.39 2.58 1ab7A12 GLN 55 HE21 0.05 -0.02 0.10 -0.04 6.97 7.06 1ab7A12 GLN 55 HE22 0.03 0.05 0.04 -0.04 7.69 7.76 1ab7A12 PHE 56 H 0.27 0.22 0.30 -0.55 8.34 8.58 1ab7A12 PHE 56 HA 0.32 0.05 0.40 -0.75 4.62 4.63 1ab7A12 PHE 56 HB2 -0.30 0.16 0.10 -0.04 3.15 3.08 1ab7A12 PHE 56 HB3 -0.15 -0.05 0.06 -0.04 3.06 2.88 1ab7A12 PHE 56 HD2 -1.81 0.03 -0.18 -0.04 7.28 5.28 1ab7A12 PHE 56 HE2 -1.20 -0.00 -0.12 -0.04 7.38 6.02 1ab7A12 PHE 56 HZ -0.36 -0.12 -0.35 -0.04 7.32 6.45 1ab7A12 GLU 57 H 0.16 0.01 -0.14 -0.55 8.60 8.09 1ab7A12 GLU 57 HA 0.11 0.04 0.33 -0.75 4.29 4.01 1ab7A12 GLU 57 HB2 0.08 0.01 0.12 -0.04 2.09 2.25 1ab7A12 GLU 57 HB3 0.05 -0.10 0.10 -0.04 1.99 2.00 1ab7A12 GLU 57 HG2 0.05 0.01 0.02 -0.04 2.34 2.38 1ab7A12 GLU 57 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 1ab7A12 GLN 58 H 0.04 0.03 -0.10 -0.55 8.47 7.89 1ab7A12 GLN 58 HA -0.00 -0.03 0.41 -0.75 4.36 3.99 1ab7A12 GLN 58 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 1ab7A12 GLN 58 HB3 0.02 -0.00 0.11 -0.04 2.02 2.10 1ab7A12 GLN 58 HG2 0.04 -0.06 -0.04 -0.04 2.40 2.30 1ab7A12 GLN 58 HG3 0.02 0.08 -0.04 -0.04 2.39 2.42 1ab7A12 GLN 58 HE21 0.02 -0.02 -0.12 -0.04 6.97 6.81 1ab7A12 GLN 58 HE22 0.02 0.45 -0.56 -0.04 7.69 7.56 1ab7A12 SER 59 H -0.01 0.13 0.15 -0.55 8.46 8.19 1ab7A12 SER 59 HA -0.00 0.08 0.32 -0.75 4.49 4.13 1ab7A12 SER 59 HB2 0.01 -0.02 -0.32 -0.04 3.95 3.58 1ab7A12 SER 59 HB3 -0.01 0.21 0.28 -0.04 3.93 4.37 1ab7A12 LYS 60 H -0.13 0.74 -0.84 -0.55 8.42 7.64 1ab7A12 LYS 60 HA -0.07 -0.17 0.55 -0.75 4.32 3.88 1ab7A12 LYS 60 HB2 -0.70 0.13 0.08 -0.04 1.87 1.33 1ab7A12 LYS 60 HB3 -0.15 0.26 0.07 -0.04 1.79 1.94 1ab7A12 LYS 60 HG2 -0.01 -0.22 0.15 -0.04 1.46 1.35 1ab7A12 LYS 60 HG3 -0.03 -0.11 0.00 -0.04 1.46 1.27 1ab7A12 LYS 60 HD2 0.27 0.02 -0.03 -0.04 1.69 1.90 1ab7A12 LYS 60 HD3 0.08 0.15 -0.09 -0.04 1.68 1.79 1ab7A12 LYS 60 HE2 0.04 -0.27 0.05 -0.04 2.99 2.77 1ab7A12 LYS 60 HE3 0.07 0.05 -0.01 -0.04 2.99 3.06 1ab7A12 GLN 61 H -0.03 0.09 -0.18 -0.55 8.47 7.80 1ab7A12 GLN 61 HA 0.01 0.16 0.53 -0.75 4.36 4.31 1ab7A12 GLN 61 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 1ab7A12 GLN 61 HB3 -0.00 -0.18 0.16 -0.04 2.02 1.96 1ab7A12 GLN 61 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.33 1ab7A12 GLN 61 HG3 0.00 0.09 -0.36 -0.04 2.39 2.08 1ab7A12 GLN 61 HE21 0.01 0.07 -0.03 -0.04 6.97 6.98 1ab7A12 GLN 61 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1ab7A12 LEU 62 H -0.00 0.01 0.02 -0.55 8.37 7.86 1ab7A12 LEU 62 HA 0.00 0.07 0.36 -0.75 4.35 4.03 1ab7A12 LEU 62 HB2 0.00 -0.05 -0.00 -0.04 1.64 1.55 1ab7A12 LEU 62 HB3 0.00 0.07 0.17 -0.04 1.64 1.83 1ab7A12 LEU 62 HG -0.00 -0.04 0.16 -0.04 1.64 1.72 1ab7A12 LEU 62 HD13 -0.00 -0.12 -0.15 -0.04 0.93 0.61 1ab7A12 LEU 62 HD23 0.00 0.03 0.15 -0.04 0.89 1.04 1ab7A12 THR 63 H 0.00 -0.11 -1.19 -0.55 8.28 6.44 1ab7A12 THR 63 HA 0.01 0.17 0.75 -0.75 4.39 4.55 1ab7A12 THR 63 HB 0.02 -0.10 0.11 -0.04 4.32 4.32 1ab7A12 THR 63 HG23 0.03 0.05 0.05 -0.04 1.22 1.31 1ab7A12 GLU 64 H 0.03 -0.10 0.08 -0.55 8.60 8.06 1ab7A12 GLU 64 HA 0.02 0.23 0.66 -0.75 4.29 4.44 1ab7A12 GLU 64 HB2 0.01 0.01 0.14 -0.04 2.09 2.22 1ab7A12 GLU 64 HB3 0.01 0.21 -0.04 -0.04 1.99 2.13 1ab7A12 GLU 64 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 1ab7A12 GLU 64 HG3 0.01 -0.13 0.19 -0.04 2.34 2.37 1ab7A12 ASN 65 H 0.04 0.34 0.14 -0.55 8.53 8.50 1ab7A12 ASN 65 HA 0.06 0.02 0.34 -0.75 4.76 4.43 1ab7A12 ASN 65 HB2 0.03 0.09 -0.48 -0.04 2.88 2.48 1ab7A12 ASN 65 HB3 0.05 0.01 0.20 -0.04 2.79 3.01 1ab7A12 ASN 65 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1ab7A12 ASN 65 HD22 0.02 0.05 -0.04 -0.04 7.74 7.72 1ab7A12 GLY 66 H 0.06 -0.04 -0.48 -0.55 8.43 7.43 1ab7A12 GLY 66 HA2 0.16 0.15 0.39 -0.51 4.01 4.19 1ab7A12 GLY 66 HA3 0.14 0.01 0.36 -0.51 4.01 4.01 1ab7A12 ALA 67 H 0.13 0.16 0.03 -0.55 8.40 8.16 1ab7A12 ALA 67 HA 0.40 0.06 0.37 -0.75 4.34 4.42 1ab7A12 ALA 67 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 1ab7A12 GLU 68 H 0.13 0.02 -0.37 -0.55 8.60 7.84 1ab7A12 GLU 68 HA 0.22 0.08 0.32 -0.75 4.29 4.16 1ab7A12 GLU 68 HB2 0.11 -0.15 0.07 -0.04 2.09 2.08 1ab7A12 GLU 68 HB3 0.06 0.09 -0.04 -0.04 1.99 2.06 1ab7A12 GLU 68 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 1ab7A12 GLU 68 HG3 0.26 -0.00 0.01 -0.04 2.34 2.57 1ab7A12 SER 69 H 0.16 0.39 -0.71 -0.55 8.46 7.75 1ab7A12 SER 69 HA 0.08 0.10 0.68 -0.75 4.49 4.59 1ab7A12 SER 69 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 1ab7A12 SER 69 HB3 0.13 0.40 0.28 -0.04 3.93 4.70 1ab7A12 VAL 70 H 0.25 0.49 0.12 -0.55 8.24 8.55 1ab7A12 VAL 70 HA 0.28 -0.00 0.31 -0.75 4.13 3.96 1ab7A12 VAL 70 HB 0.46 0.06 0.08 -0.04 2.12 2.67 1ab7A12 VAL 70 HG13 0.63 0.00 -0.17 -0.04 0.97 1.39 1ab7A12 VAL 70 HG23 -0.17 -0.01 -0.08 -0.04 0.95 0.66 1ab7A12 LEU 71 H 0.25 0.42 -0.68 -0.55 8.37 7.82 1ab7A12 LEU 71 HA 0.36 0.00 0.49 -0.75 4.35 4.46 1ab7A12 LEU 71 HB2 -0.27 0.10 0.02 -0.04 1.64 1.45 1ab7A12 LEU 71 HB3 -0.12 0.12 0.03 -0.04 1.64 1.63 1ab7A12 LEU 71 HG -0.20 0.01 -0.09 -0.04 1.64 1.31 1ab7A12 LEU 71 HD13 0.12 -0.03 0.01 -0.04 0.93 0.98 1ab7A12 LEU 71 HD23 -1.09 0.01 -0.06 -0.04 0.89 -0.30 1ab7A12 GLN 72 H 0.08 0.43 -0.06 -0.55 8.47 8.38 1ab7A12 GLN 72 HA -0.01 0.00 0.37 -0.75 4.36 3.97 1ab7A12 GLN 72 HB2 0.03 0.04 0.29 -0.04 2.15 2.46 1ab7A12 GLN 72 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.94 1ab7A12 GLN 72 HG2 -0.04 -0.03 0.10 -0.04 2.40 2.39 1ab7A12 GLN 72 HG3 -0.02 0.14 0.15 -0.04 2.39 2.62 1ab7A12 GLN 72 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1ab7A12 GLN 72 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1ab7A12 VAL 73 H 0.18 0.35 -0.85 -0.55 8.24 7.36 1ab7A12 VAL 73 HA 0.08 0.10 0.54 -0.75 4.13 4.11 1ab7A12 VAL 73 HB 0.26 0.13 0.13 -0.04 2.12 2.59 1ab7A12 VAL 73 HG13 0.50 -0.02 -0.23 -0.04 0.97 1.17 1ab7A12 VAL 73 HG23 0.14 -0.03 0.02 -0.04 0.95 1.05 1ab7A12 PHE 74 H 0.45 0.65 0.17 -0.55 8.34 9.06 1ab7A12 PHE 74 HA 0.21 0.01 0.37 -0.75 4.62 4.46 1ab7A12 PHE 74 HB2 0.24 0.05 0.26 -0.04 3.15 3.65 1ab7A12 PHE 74 HB3 0.18 -0.02 -0.02 -0.04 3.06 3.16 1ab7A12 PHE 74 HD2 0.22 0.15 -0.06 -0.04 7.28 7.54 1ab7A12 PHE 74 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.31 1ab7A12 PHE 74 HZ 0.02 0.00 -0.06 -0.04 7.32 7.24 1ab7A12 ARG 75 H 0.26 0.55 -0.05 -0.55 8.46 8.67 1ab7A12 ARG 75 HA 0.12 0.02 0.36 -0.75 4.34 4.08 1ab7A12 ARG 75 HB2 0.05 0.15 0.03 -0.04 1.90 2.09 1ab7A12 ARG 75 HB3 0.02 0.02 -0.07 -0.04 1.80 1.72 1ab7A12 ARG 75 HG2 0.04 0.01 0.01 -0.04 1.67 1.68 1ab7A12 ARG 75 HG3 0.05 -0.06 -0.01 -0.04 1.67 1.61 1ab7A12 ARG 75 HD2 -0.11 -0.04 -0.07 -0.04 3.22 2.95 1ab7A12 ARG 75 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 1ab7A12 GLU 76 H 0.10 0.29 -0.55 -0.55 8.60 7.89 1ab7A12 GLU 76 HA -0.00 -0.04 0.41 -0.75 4.29 3.90 1ab7A12 GLU 76 HB2 -0.12 0.04 0.43 -0.04 2.09 2.40 1ab7A12 GLU 76 HB3 -0.68 -0.09 0.08 -0.04 1.99 1.26 1ab7A12 GLU 76 HG2 -0.29 -0.09 0.11 -0.04 2.34 2.03 1ab7A12 GLU 76 HG3 -0.13 -0.05 0.15 -0.04 2.34 2.28 1ab7A12 ALA 77 H 0.29 0.40 -0.78 -0.55 8.40 7.77 1ab7A12 ALA 77 HA 0.35 -0.01 0.63 -0.75 4.34 4.55 1ab7A12 ALA 77 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1ab7A12 LYS 78 H 0.07 0.48 0.11 -0.55 8.42 8.54 1ab7A12 LYS 78 HA -0.08 0.24 0.29 -0.75 4.32 4.01 1ab7A12 LYS 78 HB2 0.00 0.16 0.22 -0.04 1.87 2.21 1ab7A12 LYS 78 HB3 0.03 -0.17 0.11 -0.04 1.79 1.72 1ab7A12 LYS 78 HG2 0.06 0.21 0.13 -0.04 1.46 1.82 1ab7A12 LYS 78 HG3 0.03 0.01 -0.26 -0.04 1.46 1.20 1ab7A12 LYS 78 HD2 0.09 -0.13 -0.06 -0.04 1.69 1.55 1ab7A12 LYS 78 HD3 0.05 -0.05 0.02 -0.04 1.68 1.65 1ab7A12 LYS 78 HE2 0.02 0.08 0.04 -0.04 2.99 3.09 1ab7A12 LYS 78 HE3 0.04 0.07 0.20 -0.04 2.99 3.26 1ab7A12 ALA 79 H 0.08 0.11 -0.97 -0.55 8.40 7.08 1ab7A12 ALA 79 HA 0.02 0.08 0.59 -0.75 4.34 4.27 1ab7A12 ALA 79 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 1ab7A12 GLU 80 H 0.12 0.36 0.10 -0.55 8.60 8.63 1ab7A12 GLU 80 HA 0.08 -0.05 0.40 -0.75 4.29 3.97 1ab7A12 GLU 80 HB2 0.34 -0.08 0.30 -0.04 2.09 2.60 1ab7A12 GLU 80 HB3 0.21 -0.07 0.11 -0.04 1.99 2.21 1ab7A12 GLU 80 HG2 0.08 -0.12 0.26 -0.04 2.34 2.52 1ab7A12 GLU 80 HG3 0.27 0.08 0.22 -0.04 2.34 2.87 1ab7A12 GLY 81 H 0.09 0.14 0.02 -0.55 8.43 8.14 1ab7A12 GLY 81 HA2 0.02 0.14 0.50 -0.51 4.01 4.16 1ab7A12 GLY 81 HA3 0.04 -0.10 0.26 -0.51 4.01 3.71 1ab7A12 ALA 82 H -0.00 -0.09 0.20 -0.55 8.40 7.95 1ab7A12 ALA 82 HA -0.21 -0.02 0.28 -0.75 4.34 3.64 1ab7A12 ALA 82 HB3 -0.48 -0.06 -0.20 -0.04 1.41 0.63 1ab7A12 ASP 83 H -0.79 0.07 0.03 -0.55 8.40 7.16 1ab7A12 ASP 83 HA -0.11 0.32 0.86 -0.75 4.63 4.95 1ab7A12 ASP 83 HB2 0.06 -0.05 0.16 -0.04 2.71 2.83 1ab7A12 ASP 83 HB3 0.03 -0.07 0.30 -0.04 2.70 2.91 1ab7A12 ILE 84 H -0.24 0.29 -0.40 -0.55 8.25 7.35 1ab7A12 ILE 84 HA 0.02 0.22 0.92 -0.75 4.18 4.59 1ab7A12 ILE 84 HB -0.02 0.01 -0.03 -0.04 1.89 1.80 1ab7A12 ILE 84 HG12 0.26 0.01 -0.13 -0.04 1.49 1.59 1ab7A12 ILE 84 HG13 -0.92 -0.08 -0.38 -0.04 1.21 -0.21 1ab7A12 ILE 84 HG23 0.33 -0.02 -0.31 -0.04 0.93 0.89 1ab7A12 ILE 84 HD13 -0.14 0.00 -0.11 -0.04 0.88 0.59 1ab7A12 THR 85 H 0.09 0.48 0.15 -0.55 8.28 8.46 1ab7A12 THR 85 HA 0.04 0.21 0.86 -0.75 4.39 4.75 1ab7A12 THR 85 HB 0.06 -0.03 0.28 -0.04 4.32 4.59 1ab7A12 THR 85 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 1ab7A12 ILE 86 H 0.07 0.29 -0.02 -0.55 8.25 8.04 1ab7A12 ILE 86 HA 0.12 0.04 0.62 -0.75 4.18 4.21 1ab7A12 ILE 86 HB 0.08 0.06 0.07 -0.04 1.89 2.06 1ab7A12 ILE 86 HG12 0.21 -0.05 -0.21 -0.04 1.49 1.40 1ab7A12 ILE 86 HG13 0.19 0.02 -0.03 -0.04 1.21 1.35 1ab7A12 ILE 86 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 1ab7A12 ILE 86 HD13 0.32 -0.02 -0.37 -0.04 0.88 0.77 1ab7A12 ILE 87 H 0.10 0.51 0.29 -0.55 8.25 8.60 1ab7A12 ILE 87 HA 0.05 0.12 0.69 -0.75 4.18 4.29 1ab7A12 ILE 87 HB 0.11 -0.23 0.25 -0.04 1.89 1.98 1ab7A12 ILE 87 HG12 0.06 0.15 -0.24 -0.04 1.49 1.42 1ab7A12 ILE 87 HG13 0.05 -0.05 -0.11 -0.04 1.21 1.06 1ab7A12 ILE 87 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 1ab7A12 ILE 87 HD13 0.04 0.02 -0.20 -0.04 0.88 0.69 1ab7A12 LEU 88 H 0.02 0.22 0.09 -0.55 8.37 8.14 1ab7A12 LEU 88 HA 0.02 0.19 0.79 -0.75 4.35 4.60 1ab7A12 LEU 88 HB2 -0.09 0.02 0.03 -0.04 1.64 1.55 1ab7A12 LEU 88 HB3 -0.18 -0.04 -0.02 -0.04 1.64 1.36 1ab7A12 LEU 88 HG -0.07 0.17 -0.68 -0.04 1.64 1.02 1ab7A12 LEU 88 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.51 1ab7A12 LEU 88 HD23 -0.59 -0.01 0.05 -0.04 0.89 0.29 1ab7A12 SER 89 H 0.05 0.35 0.03 -0.55 8.46 8.34 1ab7A12 SER 89 HA -0.00 0.21 0.52 -0.75 4.49 4.47 1ab7A12 SER 89 HB2 0.01 0.11 -0.09 -0.04 3.95 3.95 1ab7A12 SER 89 HB3 0.04 -0.01 -0.09 -0.04 3.93 3.82