============================================================================= 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 3.741 -7.845 -1.265 -99.200 -91.000 TYR 29 0.840 -7.802 -14.279 1.143 -99.200 -91.000 TYR 30 0.840 -2.321 -7.786 0.508 -99.200 -91.000 TRP 38 1.040 -9.386 -1.755 -7.597 -99.200 -91.000 TRP6 38 1.020 -9.739 0.558 -7.058 -99.200 -91.000 TRP 44 1.040 -9.376 -6.068 4.205 -99.200 -91.000 TRP6 44 1.020 -9.720 -8.435 4.347 -99.200 -91.000 TYR 47 0.840 -10.875 3.521 1.796 -99.200 -91.000 TRP 53 1.040 5.249 3.949 0.094 -99.200 -91.000 TRP6 53 1.020 3.805 2.328 -0.914 -99.200 -91.000 PHE 56 1.000 6.684 4.480 -4.205 -99.200 -91.000 PHE 74 1.000 -2.928 1.899 -0.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab7A16 LYS 1 HA 0.03 -0.06 0.21 -0.75 4.32 3.74 1ab7A16 LYS 1 HB2 0.06 0.08 0.07 -0.04 1.87 2.04 1ab7A16 LYS 1 HB3 0.06 -0.14 -0.05 -0.04 1.79 1.61 1ab7A16 LYS 1 HG2 -0.00 0.05 0.08 -0.04 1.46 1.56 1ab7A16 LYS 1 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 1ab7A16 LYS 1 HD2 0.02 -0.23 0.10 -0.04 1.69 1.54 1ab7A16 LYS 1 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 1ab7A16 LYS 1 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1ab7A16 LYS 1 HE3 0.03 0.29 0.09 -0.04 2.99 3.36 1ab7A16 LYS 2 H 0.03 0.20 0.04 -0.55 8.42 8.13 1ab7A16 LYS 2 HA 0.02 0.02 1.06 -0.75 4.32 4.66 1ab7A16 LYS 2 HB2 0.01 0.07 -0.03 -0.04 1.87 1.89 1ab7A16 LYS 2 HB3 0.01 -0.02 0.15 -0.04 1.79 1.88 1ab7A16 LYS 2 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1ab7A16 LYS 2 HG3 -0.01 0.16 -0.17 -0.04 1.46 1.40 1ab7A16 LYS 2 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1ab7A16 LYS 2 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1ab7A16 LYS 2 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1ab7A16 LYS 2 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1ab7A16 ALA 3 H -0.01 0.12 0.08 -0.55 8.40 8.05 1ab7A16 ALA 3 HA -0.03 0.12 0.72 -0.75 4.34 4.39 1ab7A16 ALA 3 HB3 -0.08 -0.04 -0.05 -0.04 1.41 1.21 1ab7A16 VAL 4 H -0.10 0.20 0.15 -0.55 8.24 7.94 1ab7A16 VAL 4 HA -0.13 0.28 0.88 -0.75 4.13 4.41 1ab7A16 VAL 4 HB -0.06 -0.02 0.09 -0.04 2.12 2.08 1ab7A16 VAL 4 HG13 -0.06 0.00 -0.15 -0.04 0.97 0.72 1ab7A16 VAL 4 HG23 -0.04 0.03 -0.27 -0.04 0.95 0.63 1ab7A16 ILE 5 H -0.28 0.59 0.12 -0.55 8.25 8.13 1ab7A16 ILE 5 HA -0.40 0.12 0.77 -0.75 4.18 3.92 1ab7A16 ILE 5 HB -1.15 -0.23 0.27 -0.04 1.89 0.74 1ab7A16 ILE 5 HG12 -0.70 0.01 -0.27 -0.04 1.49 0.48 1ab7A16 ILE 5 HG13 -1.86 0.03 -0.08 -0.04 1.21 -0.74 1ab7A16 ILE 5 HG23 -1.01 -0.01 -0.04 -0.04 0.93 -0.16 1ab7A16 ILE 5 HD13 -1.30 0.01 -0.15 -0.04 0.88 -0.60 1ab7A16 ASN 6 H -0.14 0.24 0.12 -0.55 8.53 8.20 1ab7A16 ASN 6 HA -0.01 0.21 1.01 -0.75 4.76 5.21 1ab7A16 ASN 6 HB2 -0.03 -0.07 0.21 -0.04 2.88 2.95 1ab7A16 ASN 6 HB3 -0.01 0.05 0.06 -0.04 2.79 2.84 1ab7A16 ASN 6 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 1ab7A16 ASN 6 HD22 -0.04 0.11 -0.03 -0.04 7.74 7.75 1ab7A16 GLY 7 H 0.08 0.33 -0.03 -0.55 8.43 8.26 1ab7A16 GLY 7 HA2 0.06 0.12 0.46 -0.51 4.01 4.14 1ab7A16 GLY 7 HA3 0.10 -0.06 0.32 -0.51 4.01 3.86 1ab7A16 GLU 8 H 0.03 -0.01 -0.58 -0.55 8.60 7.49 1ab7A16 GLU 8 HA 0.02 0.17 0.50 -0.75 4.29 4.23 1ab7A16 GLU 8 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 1ab7A16 GLU 8 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 1ab7A16 GLU 8 HG2 0.01 0.03 -0.09 -0.04 2.34 2.25 1ab7A16 GLU 8 HG3 0.01 0.05 0.15 -0.04 2.34 2.51 1ab7A16 GLN 9 H 0.01 0.16 -0.35 -0.55 8.47 7.74 1ab7A16 GLN 9 HA -0.00 0.25 0.83 -0.75 4.36 4.68 1ab7A16 GLN 9 HB2 -0.01 -0.02 -0.09 -0.04 2.15 2.00 1ab7A16 GLN 9 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 1ab7A16 GLN 9 HG2 -0.01 0.00 -0.00 -0.04 2.40 2.35 1ab7A16 GLN 9 HG3 -0.01 -0.03 0.15 -0.04 2.39 2.46 1ab7A16 GLN 9 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1ab7A16 GLN 9 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1ab7A16 ILE 10 H 0.00 0.17 0.01 -0.55 8.25 7.89 1ab7A16 ILE 10 HA -0.01 -0.00 0.48 -0.75 4.18 3.89 1ab7A16 ILE 10 HB 0.03 -0.05 0.14 -0.04 1.89 1.96 1ab7A16 ILE 10 HG12 -0.03 0.24 0.05 -0.04 1.49 1.72 1ab7A16 ILE 10 HG13 -0.02 -0.11 -0.13 -0.04 1.21 0.90 1ab7A16 ILE 10 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 1ab7A16 ILE 10 HD13 -0.02 -0.02 -0.34 -0.04 0.88 0.47 1ab7A16 ARG 11 H -0.01 0.25 0.28 -0.55 8.46 8.42 1ab7A16 ARG 11 HA -0.00 0.11 0.34 -0.75 4.34 4.03 1ab7A16 ARG 11 HB2 -0.02 -0.07 0.03 -0.04 1.90 1.80 1ab7A16 ARG 11 HB3 -0.01 0.05 0.09 -0.04 1.80 1.88 1ab7A16 ARG 11 HG2 -0.01 0.18 0.13 -0.04 1.67 1.93 1ab7A16 ARG 11 HG3 -0.02 -0.11 0.21 -0.04 1.67 1.71 1ab7A16 ARG 11 HD2 -0.02 -0.04 0.04 -0.04 3.22 3.17 1ab7A16 ARG 11 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1ab7A16 SER 12 H -0.02 0.01 -0.02 -0.55 8.46 7.89 1ab7A16 SER 12 HA -0.01 0.28 0.58 -0.75 4.49 4.57 1ab7A16 SER 12 HB2 -0.03 0.15 -0.23 -0.04 3.95 3.80 1ab7A16 SER 12 HB3 -0.05 -0.17 0.00 -0.04 3.93 3.66 1ab7A16 ILE 13 H -0.03 0.30 0.08 -0.55 8.25 8.05 1ab7A16 ILE 13 HA 0.05 0.05 0.38 -0.75 4.18 3.90 1ab7A16 ILE 13 HB 0.04 -0.00 0.17 -0.04 1.89 2.05 1ab7A16 ILE 13 HG12 0.39 0.05 0.03 -0.04 1.49 1.92 1ab7A16 ILE 13 HG13 0.34 -0.02 0.12 -0.04 1.21 1.61 1ab7A16 ILE 13 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.77 1ab7A16 ILE 13 HD13 0.19 -0.01 -0.07 -0.04 0.88 0.96 1ab7A16 SER 14 H -0.14 0.03 -0.67 -0.55 8.46 7.13 1ab7A16 SER 14 HA -0.48 0.14 0.38 -0.75 4.49 3.77 1ab7A16 SER 14 HB2 -0.15 0.07 0.06 -0.04 3.95 3.89 1ab7A16 SER 14 HB3 -0.10 -0.08 0.05 -0.04 3.93 3.75 1ab7A16 ASP 15 H -0.07 0.25 -0.09 -0.55 8.40 7.93 1ab7A16 ASP 15 HA -0.03 0.17 0.50 -0.75 4.63 4.52 1ab7A16 ASP 15 HB2 -0.03 -0.15 0.24 -0.04 2.71 2.74 1ab7A16 ASP 15 HB3 -0.02 0.02 0.02 -0.04 2.70 2.68 1ab7A16 LEU 16 H -0.01 0.21 -0.46 -0.55 8.37 7.56 1ab7A16 LEU 16 HA 0.01 0.01 0.43 -0.75 4.35 4.05 1ab7A16 LEU 16 HB2 0.11 -0.03 0.09 -0.04 1.64 1.76 1ab7A16 LEU 16 HB3 0.29 0.20 0.21 -0.04 1.64 2.30 1ab7A16 LEU 16 HG 0.29 0.06 -0.10 -0.04 1.64 1.85 1ab7A16 LEU 16 HD13 -0.18 -0.02 0.02 -0.04 0.93 0.71 1ab7A16 LEU 16 HD23 0.40 -0.02 -0.08 -0.04 0.89 1.15 1ab7A16 HIS 17 H 0.21 0.58 -0.03 -0.55 8.41 8.63 1ab7A16 HIS 17 HA 0.16 -0.02 0.37 -0.75 4.63 4.39 1ab7A16 HIS 17 HB2 -0.04 0.15 0.10 -0.04 3.26 3.43 1ab7A16 HIS 17 HB3 -0.15 0.14 0.12 -0.04 3.20 3.26 1ab7A16 HIS 17 HD2 -0.18 0.17 0.08 -0.04 6.97 6.99 1ab7A16 HIS 17 HE1 0.01 -0.16 -0.02 -0.04 7.75 7.53 1ab7A16 GLN 18 H 0.09 0.14 -0.91 -0.55 8.47 7.24 1ab7A16 GLN 18 HA 0.08 0.14 0.54 -0.75 4.36 4.36 1ab7A16 GLN 18 HB2 0.01 0.13 0.14 -0.04 2.15 2.39 1ab7A16 GLN 18 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 1ab7A16 GLN 18 HG2 0.03 0.02 -0.03 -0.04 2.40 2.38 1ab7A16 GLN 18 HG3 0.00 0.26 0.18 -0.04 2.39 2.79 1ab7A16 GLN 18 HE21 -0.00 0.04 -0.03 -0.04 6.97 6.94 1ab7A16 GLN 18 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 1ab7A16 THR 19 H 0.03 0.45 0.02 -0.55 8.28 8.23 1ab7A16 THR 19 HA -0.03 0.11 0.58 -0.75 4.39 4.29 1ab7A16 THR 19 HB -0.09 0.03 0.27 -0.04 4.32 4.49 1ab7A16 THR 19 HG23 -0.17 -0.06 0.06 -0.04 1.22 1.01 1ab7A16 LEU 20 H 0.06 0.56 -0.08 -0.55 8.37 8.36 1ab7A16 LEU 20 HA 0.03 0.04 0.57 -0.75 4.35 4.24 1ab7A16 LEU 20 HB2 0.13 0.11 -0.02 -0.04 1.64 1.82 1ab7A16 LEU 20 HB3 0.17 -0.02 0.03 -0.04 1.64 1.77 1ab7A16 LEU 20 HG 0.09 0.38 0.05 -0.04 1.64 2.12 1ab7A16 LEU 20 HD13 0.26 -0.02 -0.06 -0.04 0.93 1.06 1ab7A16 LEU 20 HD23 -0.14 -0.02 -0.16 -0.04 0.89 0.53 1ab7A16 LYS 21 H 0.10 0.33 -0.33 -0.55 8.42 7.97 1ab7A16 LYS 21 HA -0.19 -0.13 0.45 -0.75 4.32 3.70 1ab7A16 LYS 21 HB2 0.30 0.03 0.12 -0.04 1.87 2.29 1ab7A16 LYS 21 HB3 0.11 -0.00 0.24 -0.04 1.79 2.10 1ab7A16 LYS 21 HG2 0.04 -0.04 -0.13 -0.04 1.46 1.29 1ab7A16 LYS 21 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 1ab7A16 LYS 21 HD2 0.00 0.09 -0.34 -0.04 1.69 1.41 1ab7A16 LYS 21 HD3 0.25 0.01 -0.07 -0.04 1.68 1.82 1ab7A16 LYS 21 HE2 0.00 0.03 -0.10 -0.04 2.99 2.89 1ab7A16 LYS 21 HE3 0.03 -0.08 -0.08 -0.04 2.99 2.82 1ab7A16 LYS 22 H 0.01 0.10 -0.70 -0.55 8.42 7.28 1ab7A16 LYS 22 HA 0.02 0.13 0.63 -0.75 4.32 4.34 1ab7A16 LYS 22 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 1ab7A16 LYS 22 HB3 -0.00 0.00 0.29 -0.04 1.79 2.04 1ab7A16 LYS 22 HG2 -0.01 -0.08 0.00 -0.04 1.46 1.34 1ab7A16 LYS 22 HG3 -0.00 0.03 -0.36 -0.04 1.46 1.08 1ab7A16 LYS 22 HD2 0.01 0.06 0.14 -0.04 1.69 1.86 1ab7A16 LYS 22 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1ab7A16 LYS 22 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1ab7A16 LYS 22 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1ab7A16 GLU 23 H 0.00 0.39 -0.02 -0.55 8.60 8.42 1ab7A16 GLU 23 HA 0.01 0.14 0.57 -0.75 4.29 4.26 1ab7A16 GLU 23 HB2 0.02 -0.10 0.18 -0.04 2.09 2.15 1ab7A16 GLU 23 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1ab7A16 GLU 23 HG2 -0.03 0.14 0.26 -0.04 2.34 2.68 1ab7A16 GLU 23 HG3 -0.06 -0.30 0.22 -0.04 2.34 2.16 1ab7A16 LEU 24 H 0.03 0.28 0.03 -0.55 8.37 8.16 1ab7A16 LEU 24 HA 0.10 0.04 0.40 -0.75 4.35 4.14 1ab7A16 LEU 24 HB2 -0.13 0.07 -0.04 -0.04 1.64 1.50 1ab7A16 LEU 24 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.52 1ab7A16 LEU 24 HG 0.11 -0.08 0.16 -0.04 1.64 1.79 1ab7A16 LEU 24 HD13 0.09 -0.04 -0.04 -0.04 0.93 0.89 1ab7A16 LEU 24 HD23 0.29 -0.02 -0.07 -0.04 0.89 1.05 1ab7A16 ALA 25 H 0.03 -0.06 -0.95 -0.55 8.40 6.88 1ab7A16 ALA 25 HA 0.08 0.25 0.30 -0.75 4.34 4.22 1ab7A16 ALA 25 HB3 0.16 -0.02 -0.09 -0.04 1.41 1.41 1ab7A16 LEU 26 H -0.18 -0.05 -0.04 -0.55 8.37 7.55 1ab7A16 LEU 26 HA -1.47 0.11 0.32 -0.75 4.35 2.55 1ab7A16 LEU 26 HB2 -0.70 0.02 -0.04 -0.04 1.64 0.88 1ab7A16 LEU 26 HB3 -1.20 -0.06 0.01 -0.04 1.64 0.35 1ab7A16 LEU 26 HG -0.53 0.01 -0.16 -0.04 1.64 0.92 1ab7A16 LEU 26 HD13 -2.04 -0.05 -0.25 -0.04 0.93 -1.45 1ab7A16 LEU 26 HD23 -1.02 0.01 -0.18 -0.04 0.89 -0.34 1ab7A16 PRO 27 HA -0.07 0.17 0.45 -0.51 4.44 4.47 1ab7A16 PRO 27 HB2 -1.56 -0.14 0.00 -0.04 2.28 0.55 1ab7A16 PRO 27 HB3 0.11 0.12 0.10 -0.04 2.02 2.31 1ab7A16 PRO 27 HG2 -0.78 -0.11 -0.04 -0.04 2.03 1.06 1ab7A16 PRO 27 HG3 -0.63 0.13 0.03 -0.04 2.03 1.52 1ab7A16 PRO 27 HD2 -1.10 -0.01 0.12 -0.04 3.68 2.65 1ab7A16 PRO 27 HD3 -3.67 0.26 0.15 -0.04 3.65 0.36 1ab7A16 GLU 28 H -0.25 0.14 0.13 -0.55 8.60 8.08 1ab7A16 GLU 28 HA -0.09 0.13 0.35 -0.75 4.29 3.93 1ab7A16 GLU 28 HB2 -0.01 0.04 -0.00 -0.04 2.09 2.08 1ab7A16 GLU 28 HB3 -0.03 0.06 0.12 -0.04 1.99 2.11 1ab7A16 GLU 28 HG2 -0.31 -0.17 0.18 -0.04 2.34 1.99 1ab7A16 GLU 28 HG3 0.13 0.04 0.07 -0.04 2.34 2.54 1ab7A16 TYR 29 H -0.44 0.07 -0.07 -0.55 8.29 7.29 1ab7A16 TYR 29 HA -0.01 0.07 0.28 -0.75 4.56 4.15 1ab7A16 TYR 29 HB2 -0.00 -0.02 -0.01 -0.04 3.06 2.98 1ab7A16 TYR 29 HB3 0.01 0.00 0.06 -0.04 2.98 3.01 1ab7A16 TYR 29 HD2 0.01 -0.02 -0.22 -0.04 7.15 6.88 1ab7A16 TYR 29 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 1ab7A16 TYR 30 H -0.48 0.07 -1.20 -0.55 8.29 6.13 1ab7A16 TYR 30 HA -0.17 -0.17 0.18 -0.75 4.56 3.65 1ab7A16 TYR 30 HB2 -0.48 -0.08 -0.02 -0.04 3.06 2.44 1ab7A16 TYR 30 HB3 -0.26 0.27 0.01 -0.04 2.98 2.96 1ab7A16 TYR 30 HD2 -0.16 -0.01 -0.19 -0.04 7.15 6.74 1ab7A16 TYR 30 HE2 -0.10 -0.09 -0.15 -0.04 6.85 6.47 1ab7A16 GLY 31 H 0.11 -0.04 0.08 -0.55 8.43 8.03 1ab7A16 GLY 31 HA2 -0.15 0.19 0.44 -0.51 4.01 3.98 1ab7A16 GLY 31 HA3 -0.09 -0.29 0.48 -0.51 4.01 3.60 1ab7A16 GLU 32 H -0.17 -0.22 0.16 -0.55 8.60 7.83 1ab7A16 GLU 32 HA -0.54 0.07 0.27 -0.75 4.29 3.34 1ab7A16 GLU 32 HB2 -1.63 -0.12 0.10 -0.04 2.09 0.40 1ab7A16 GLU 32 HB3 -1.25 0.35 0.48 -0.04 1.99 1.53 1ab7A16 GLU 32 HG2 -0.07 0.15 -0.18 -0.04 2.34 2.20 1ab7A16 GLU 32 HG3 -0.24 -0.36 -0.71 -0.04 2.34 0.99 1ab7A16 ASN 33 H -0.10 -0.07 0.15 -0.55 8.53 7.97 1ab7A16 ASN 33 HA -0.00 0.25 0.59 -0.75 4.76 4.84 1ab7A16 ASN 33 HB2 0.01 -0.19 0.21 -0.04 2.88 2.87 1ab7A16 ASN 33 HB3 0.01 0.13 0.19 -0.04 2.79 3.07 1ab7A16 ASN 33 HD21 -0.02 -0.20 0.13 -0.04 7.03 6.90 1ab7A16 ASN 33 HD22 -0.03 0.18 0.04 -0.04 7.74 7.88 1ab7A16 LEU 34 H 0.02 0.23 0.13 -0.55 8.37 8.20 1ab7A16 LEU 34 HA 0.08 0.14 0.48 -0.75 4.35 4.30 1ab7A16 LEU 34 HB2 -0.04 0.09 -0.03 -0.04 1.64 1.61 1ab7A16 LEU 34 HB3 -0.04 0.08 0.04 -0.04 1.64 1.69 1ab7A16 LEU 34 HG 0.00 -0.06 0.10 -0.04 1.64 1.64 1ab7A16 LEU 34 HD13 -0.05 0.04 0.00 -0.04 0.93 0.88 1ab7A16 LEU 34 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1ab7A16 ASP 35 H 0.06 -0.07 -0.30 -0.55 8.40 7.53 1ab7A16 ASP 35 HA 0.16 0.27 0.57 -0.75 4.63 4.87 1ab7A16 ASP 35 HB2 0.07 0.09 -0.07 -0.04 2.71 2.75 1ab7A16 ASP 35 HB3 0.07 0.12 0.03 -0.04 2.70 2.88 1ab7A16 ALA 36 H 0.07 -0.05 -0.02 -0.55 8.40 7.85 1ab7A16 ALA 36 HA 0.09 0.24 0.40 -0.75 4.34 4.32 1ab7A16 ALA 36 HB3 0.16 -0.01 0.09 -0.04 1.41 1.60 1ab7A16 LEU 37 H 0.15 0.09 -0.28 -0.55 8.37 7.78 1ab7A16 LEU 37 HA -0.09 0.10 0.28 -0.75 4.35 3.89 1ab7A16 LEU 37 HB2 0.15 0.03 -0.02 -0.04 1.64 1.76 1ab7A16 LEU 37 HB3 0.09 0.03 0.03 -0.04 1.64 1.75 1ab7A16 LEU 37 HG -0.25 -0.06 -0.11 -0.04 1.64 1.18 1ab7A16 LEU 37 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1ab7A16 LEU 37 HD23 -0.18 0.02 -0.07 -0.04 0.89 0.61 1ab7A16 TRP 38 H 0.24 0.12 -0.44 -0.55 7.97 7.34 1ab7A16 TRP 38 HA -0.06 -0.02 0.26 -0.75 4.62 4.04 1ab7A16 TRP 38 HB2 -0.02 -0.11 0.14 -0.04 3.23 3.20 1ab7A16 TRP 38 HB3 -0.00 0.20 0.12 -0.04 3.23 3.50 1ab7A16 TRP 38 HD1 0.01 0.00 -0.07 -0.04 7.22 7.12 1ab7A16 TRP 38 HE1 0.02 -0.00 -0.04 -0.04 10.20 10.13 1ab7A16 TRP 38 HE3 -0.02 -0.07 -0.05 -0.04 7.59 7.41 1ab7A16 TRP 38 HZ2 0.02 0.01 -0.00 -0.04 7.44 7.43 1ab7A16 TRP 38 HZ3 0.01 -0.00 -0.58 -0.04 7.13 6.51 1ab7A16 TRP 38 HH2 0.01 0.09 -0.02 -0.04 7.19 7.23 1ab7A16 ASP 39 H 0.13 0.22 -0.70 -0.55 8.40 7.49 1ab7A16 ASP 39 HA -0.16 0.05 0.26 -0.75 4.63 4.03 1ab7A16 ASP 39 HB2 0.06 0.03 0.24 -0.04 2.71 2.99 1ab7A16 ASP 39 HB3 0.03 -0.02 -0.09 -0.04 2.70 2.57 1ab7A16 ALA 40 H -0.08 0.26 -0.64 -0.55 8.40 7.39 1ab7A16 ALA 40 HA 0.10 0.18 0.30 -0.75 4.34 4.16 1ab7A16 ALA 40 HB3 -0.42 -0.04 0.01 -0.04 1.41 0.92 1ab7A16 LEU 41 H -0.13 0.42 0.05 -0.55 8.37 8.17 1ab7A16 LEU 41 HA 0.07 -0.06 0.34 -0.75 4.35 3.94 1ab7A16 LEU 41 HB2 -0.06 0.04 -0.00 -0.04 1.64 1.58 1ab7A16 LEU 41 HB3 0.14 -0.01 -0.08 -0.04 1.64 1.65 1ab7A16 LEU 41 HG -0.23 -0.01 0.01 -0.04 1.64 1.37 1ab7A16 LEU 41 HD13 -1.10 -0.02 -0.18 -0.04 0.93 -0.42 1ab7A16 LEU 41 HD23 0.37 -0.01 -0.04 -0.04 0.89 1.17 1ab7A16 THR 42 H -0.35 0.42 -0.41 -0.55 8.28 7.38 1ab7A16 THR 42 HA -0.18 0.01 0.54 -0.75 4.39 4.01 1ab7A16 THR 42 HB -0.74 -0.07 0.13 -0.04 4.32 3.59 1ab7A16 THR 42 HG23 -2.42 -0.00 0.01 -0.04 1.22 -1.23 1ab7A16 GLY 43 H -0.07 0.25 -0.46 -0.55 8.43 7.61 1ab7A16 GLY 43 HA2 -0.05 -0.09 0.28 -0.51 4.01 3.63 1ab7A16 GLY 43 HA3 -0.04 0.13 0.82 -0.51 4.01 4.40 1ab7A16 TRP 44 H -0.01 -0.00 0.20 -0.55 7.97 7.60 1ab7A16 TRP 44 HA -0.10 0.02 0.50 -0.75 4.62 4.29 1ab7A16 TRP 44 HB2 -0.09 0.19 -0.04 -0.04 3.23 3.25 1ab7A16 TRP 44 HB3 -0.14 -0.30 -0.14 -0.04 3.23 2.61 1ab7A16 TRP 44 HD1 -0.13 -0.04 -0.70 -0.04 7.22 6.31 1ab7A16 TRP 44 HE1 -0.11 0.40 -0.44 -0.04 10.20 10.01 1ab7A16 TRP 44 HE3 -0.01 0.09 0.04 -0.04 7.59 7.67 1ab7A16 TRP 44 HZ2 -0.09 0.34 -0.03 -0.04 7.44 7.62 1ab7A16 TRP 44 HZ3 0.09 -0.07 0.02 -0.04 7.13 7.12 1ab7A16 TRP 44 HH2 -0.05 -0.12 -0.01 -0.04 7.19 6.96 1ab7A16 VAL 45 H 0.06 0.17 -0.03 -0.55 8.24 7.88 1ab7A16 VAL 45 HA 0.07 0.23 0.52 -0.75 4.13 4.19 1ab7A16 VAL 45 HB -0.09 -0.03 0.08 -0.04 2.12 2.05 1ab7A16 VAL 45 HG13 -0.22 -0.03 -0.23 -0.04 0.97 0.45 1ab7A16 VAL 45 HG23 0.13 -0.01 -0.06 -0.04 0.95 0.97 1ab7A16 GLU 46 H -0.15 0.16 0.08 -0.55 8.60 8.14 1ab7A16 GLU 46 HA -0.30 0.13 0.94 -0.75 4.29 4.30 1ab7A16 GLU 46 HB2 -0.13 0.01 -0.05 -0.04 2.09 1.88 1ab7A16 GLU 46 HB3 -0.08 0.01 0.14 -0.04 1.99 2.02 1ab7A16 GLU 46 HG2 -0.09 0.04 0.02 -0.04 2.34 2.27 1ab7A16 GLU 46 HG3 -0.08 -0.07 -0.01 -0.04 2.34 2.14 1ab7A16 TYR 47 H -0.30 0.10 0.06 -0.55 8.29 7.61 1ab7A16 TYR 47 HA 0.04 0.13 0.29 -0.75 4.56 4.26 1ab7A16 TYR 47 HB2 0.02 0.05 0.07 -0.04 3.06 3.15 1ab7A16 TYR 47 HB3 0.04 0.06 0.15 -0.04 2.98 3.18 1ab7A16 TYR 47 HD2 0.04 0.09 -0.13 -0.04 7.15 7.12 1ab7A16 TYR 47 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 1ab7A16 PRO 48 HA 0.19 0.12 0.54 -0.51 4.44 4.78 1ab7A16 PRO 48 HB2 0.07 0.03 0.04 -0.04 2.28 2.37 1ab7A16 PRO 48 HB3 0.06 -0.02 0.18 -0.04 2.02 2.20 1ab7A16 PRO 48 HG2 0.05 0.03 0.12 -0.04 2.03 2.19 1ab7A16 PRO 48 HG3 0.05 -0.04 0.12 -0.04 2.03 2.12 1ab7A16 PRO 48 HD2 0.05 0.11 0.26 -0.04 3.68 4.06 1ab7A16 PRO 48 HD3 0.07 0.03 0.27 -0.04 3.65 3.97 1ab7A16 LEU 49 H 0.22 0.27 0.29 -0.55 8.37 8.60 1ab7A16 LEU 49 HA 0.15 0.71 1.02 -0.75 4.35 5.46 1ab7A16 LEU 49 HB2 0.36 0.16 -0.11 -0.04 1.64 2.01 1ab7A16 LEU 49 HB3 0.48 -0.15 -0.01 -0.04 1.64 1.93 1ab7A16 LEU 49 HG 0.14 -0.12 -0.45 -0.04 1.64 1.17 1ab7A16 LEU 49 HD13 0.12 0.03 -0.28 -0.04 0.93 0.76 1ab7A16 LEU 49 HD23 0.57 -0.02 -0.14 -0.04 0.89 1.25 1ab7A16 VAL 50 H 0.07 0.23 0.11 -0.55 8.24 8.10 1ab7A16 VAL 50 HA 0.02 0.14 1.06 -0.75 4.13 4.59 1ab7A16 VAL 50 HB 0.02 0.16 0.29 -0.04 2.12 2.55 1ab7A16 VAL 50 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.92 1ab7A16 VAL 50 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1ab7A16 LEU 51 H -0.03 0.33 -0.01 -0.55 8.37 8.11 1ab7A16 LEU 51 HA -0.25 0.09 0.53 -0.75 4.35 3.96 1ab7A16 LEU 51 HB2 -0.50 -0.01 -0.03 -0.04 1.64 1.06 1ab7A16 LEU 51 HB3 -0.13 -0.07 0.19 -0.04 1.64 1.60 1ab7A16 LEU 51 HG -0.14 -0.01 -0.11 -0.04 1.64 1.34 1ab7A16 LEU 51 HD13 -1.58 0.00 -0.12 -0.04 0.93 -0.81 1ab7A16 LEU 51 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1ab7A16 GLU 52 H -0.06 0.84 0.02 -0.55 8.60 8.85 1ab7A16 GLU 52 HA 0.03 0.00 0.45 -0.75 4.29 4.02 1ab7A16 GLU 52 HB2 -0.01 0.02 0.08 -0.04 2.09 2.15 1ab7A16 GLU 52 HB3 -0.03 0.10 0.29 -0.04 1.99 2.30 1ab7A16 GLU 52 HG2 0.00 -0.11 -0.03 -0.04 2.34 2.16 1ab7A16 GLU 52 HG3 0.03 0.03 -0.14 -0.04 2.34 2.22 1ab7A16 TRP 53 H 0.19 0.52 0.49 -0.55 7.97 8.63 1ab7A16 TRP 53 HA 0.02 -0.16 0.62 -0.75 4.62 4.34 1ab7A16 TRP 53 HB2 -0.02 0.05 0.15 -0.04 3.23 3.37 1ab7A16 TRP 53 HB3 0.02 0.04 0.15 -0.04 3.23 3.40 1ab7A16 TRP 53 HD1 0.21 0.24 -0.32 -0.04 7.22 7.31 1ab7A16 TRP 53 HE1 0.08 -0.11 -0.01 -0.04 10.20 10.12 1ab7A16 TRP 53 HE3 0.03 0.07 -0.08 -0.04 7.59 7.57 1ab7A16 TRP 53 HZ2 -0.01 -0.07 -0.06 -0.04 7.44 7.26 1ab7A16 TRP 53 HZ3 0.33 0.01 -0.22 -0.04 7.13 7.21 1ab7A16 TRP 53 HH2 0.19 0.00 0.02 -0.04 7.19 7.36 1ab7A16 ARG 54 H 0.07 0.25 0.35 -0.55 8.46 8.58 1ab7A16 ARG 54 HA 0.18 0.20 0.82 -0.75 4.34 4.78 1ab7A16 ARG 54 HB2 0.07 -0.16 0.33 -0.04 1.90 2.10 1ab7A16 ARG 54 HB3 0.08 -0.07 0.14 -0.04 1.80 1.91 1ab7A16 ARG 54 HG2 0.05 0.02 -0.16 -0.04 1.67 1.54 1ab7A16 ARG 54 HG3 -0.00 0.21 0.10 -0.04 1.67 1.93 1ab7A16 ARG 54 HD2 -0.00 0.05 -0.05 -0.04 3.22 3.17 1ab7A16 ARG 54 HD3 0.00 -0.13 0.01 -0.04 3.22 3.06 1ab7A16 GLN 55 H 0.15 0.25 0.12 -0.55 8.47 8.44 1ab7A16 GLN 55 HA 0.13 0.11 0.40 -0.75 4.36 4.25 1ab7A16 GLN 55 HB2 0.17 -0.07 -0.26 -0.04 2.15 1.94 1ab7A16 GLN 55 HB3 0.14 -0.10 0.09 -0.04 2.02 2.10 1ab7A16 GLN 55 HG2 0.08 0.03 -0.02 -0.04 2.40 2.46 1ab7A16 GLN 55 HG3 0.07 0.04 -0.11 -0.04 2.39 2.35 1ab7A16 GLN 55 HE21 0.06 0.03 0.07 -0.04 6.97 7.09 1ab7A16 GLN 55 HE22 0.05 0.05 0.04 -0.04 7.69 7.79 1ab7A16 PHE 56 H 0.34 0.15 0.34 -0.55 8.34 8.61 1ab7A16 PHE 56 HA 0.29 -0.01 0.30 -0.75 4.62 4.44 1ab7A16 PHE 56 HB2 -0.21 0.06 -0.41 -0.04 3.15 2.55 1ab7A16 PHE 56 HB3 -0.11 0.13 0.45 -0.04 3.06 3.49 1ab7A16 PHE 56 HD2 -1.84 0.02 -0.16 -0.04 7.28 5.26 1ab7A16 PHE 56 HE2 -0.98 0.06 -0.20 -0.04 7.38 6.22 1ab7A16 PHE 56 HZ -0.38 -0.06 -0.35 -0.04 7.32 6.50 1ab7A16 GLU 57 H 0.28 0.54 -0.06 -0.55 8.60 8.81 1ab7A16 GLU 57 HA 0.09 0.05 0.30 -0.75 4.29 3.97 1ab7A16 GLU 57 HB2 0.11 0.11 0.10 -0.04 2.09 2.38 1ab7A16 GLU 57 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 1ab7A16 GLU 57 HG2 0.04 0.05 -0.02 -0.04 2.34 2.37 1ab7A16 GLU 57 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.32 1ab7A16 GLN 58 H 0.05 0.11 -0.26 -0.55 8.47 7.82 1ab7A16 GLN 58 HA 0.01 0.10 0.39 -0.75 4.36 4.11 1ab7A16 GLN 58 HB2 0.02 0.14 -0.02 -0.04 2.15 2.25 1ab7A16 GLN 58 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 1ab7A16 GLN 58 HG2 0.06 0.07 -0.01 -0.04 2.40 2.48 1ab7A16 GLN 58 HG3 0.07 -0.25 -0.10 -0.04 2.39 2.07 1ab7A16 GLN 58 HE21 0.05 0.01 -0.11 -0.04 6.97 6.88 1ab7A16 GLN 58 HE22 0.04 0.19 -0.58 -0.04 7.69 7.30 1ab7A16 SER 59 H 0.03 0.01 -0.14 -0.55 8.46 7.82 1ab7A16 SER 59 HA 0.01 0.15 0.32 -0.75 4.49 4.21 1ab7A16 SER 59 HB2 0.10 -0.01 -0.08 -0.04 3.95 3.92 1ab7A16 SER 59 HB3 0.06 0.03 0.03 -0.04 3.93 4.02 1ab7A16 LYS 60 H -0.14 0.40 -0.91 -0.55 8.42 7.22 1ab7A16 LYS 60 HA -0.21 -0.20 0.58 -0.75 4.32 3.74 1ab7A16 LYS 60 HB2 -0.76 0.05 -0.12 -0.04 1.87 1.00 1ab7A16 LYS 60 HB3 -0.17 0.22 0.06 -0.04 1.79 1.86 1ab7A16 LYS 60 HG2 -0.16 -0.18 0.14 -0.04 1.46 1.22 1ab7A16 LYS 60 HG3 -0.42 -0.17 -0.00 -0.04 1.46 0.83 1ab7A16 LYS 60 HD2 0.08 0.03 -0.04 -0.04 1.69 1.71 1ab7A16 LYS 60 HD3 -0.03 0.14 -0.10 -0.04 1.68 1.64 1ab7A16 LYS 60 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 1ab7A16 LYS 60 HE3 0.00 -0.10 0.04 -0.04 2.99 2.88 1ab7A16 GLN 61 H -0.05 0.53 0.02 -0.55 8.47 8.42 1ab7A16 GLN 61 HA -0.02 0.08 0.56 -0.75 4.36 4.22 1ab7A16 GLN 61 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 1ab7A16 GLN 61 HB3 -0.01 -0.05 0.25 -0.04 2.02 2.17 1ab7A16 GLN 61 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 1ab7A16 GLN 61 HG3 -0.01 0.04 -0.17 -0.04 2.39 2.21 1ab7A16 GLN 61 HE21 -0.01 0.09 0.06 -0.04 6.97 7.07 1ab7A16 GLN 61 HE22 -0.01 -0.04 0.06 -0.04 7.69 7.66 1ab7A16 LEU 62 H -0.02 0.25 0.11 -0.55 8.37 8.17 1ab7A16 LEU 62 HA -0.01 0.04 0.37 -0.75 4.35 4.00 1ab7A16 LEU 62 HB2 -0.01 -0.11 0.06 -0.04 1.64 1.53 1ab7A16 LEU 62 HB3 -0.01 0.04 0.18 -0.04 1.64 1.81 1ab7A16 LEU 62 HG -0.01 0.05 0.15 -0.04 1.64 1.80 1ab7A16 LEU 62 HD13 -0.02 -0.07 -0.19 -0.04 0.93 0.62 1ab7A16 LEU 62 HD23 -0.00 -0.04 0.03 -0.04 0.89 0.84 1ab7A16 THR 63 H -0.02 -0.05 -1.26 -0.55 8.28 6.40 1ab7A16 THR 63 HA -0.01 0.17 0.83 -0.75 4.39 4.63 1ab7A16 THR 63 HB 0.00 -0.11 0.08 -0.04 4.32 4.25 1ab7A16 THR 63 HG23 -0.01 0.08 0.06 -0.04 1.22 1.31 1ab7A16 GLU 64 H 0.01 -0.11 0.07 -0.55 8.60 8.04 1ab7A16 GLU 64 HA -0.01 0.24 0.67 -0.75 4.29 4.43 1ab7A16 GLU 64 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 1ab7A16 GLU 64 HB3 -0.00 0.21 0.04 -0.04 1.99 2.20 1ab7A16 GLU 64 HG2 0.01 0.10 -0.17 -0.04 2.34 2.23 1ab7A16 GLU 64 HG3 0.02 -0.18 0.09 -0.04 2.34 2.22 1ab7A16 ASN 65 H -0.02 0.36 0.15 -0.55 8.53 8.48 1ab7A16 ASN 65 HA 0.00 0.00 0.35 -0.75 4.76 4.35 1ab7A16 ASN 65 HB2 0.01 0.07 -0.49 -0.04 2.88 2.43 1ab7A16 ASN 65 HB3 0.02 0.04 0.21 -0.04 2.79 3.01 1ab7A16 ASN 65 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 1ab7A16 ASN 65 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 1ab7A16 GLY 66 H 0.02 -0.02 -0.46 -0.55 8.43 7.43 1ab7A16 GLY 66 HA2 0.09 0.14 0.37 -0.51 4.01 4.10 1ab7A16 GLY 66 HA3 0.11 0.03 0.31 -0.51 4.01 3.95 1ab7A16 ALA 67 H -0.03 0.11 -0.10 -0.55 8.40 7.83 1ab7A16 ALA 67 HA 0.36 0.13 0.47 -0.75 4.34 4.55 1ab7A16 ALA 67 HB3 -0.72 0.05 -0.05 -0.04 1.41 0.64 1ab7A16 GLU 68 H -0.08 0.05 -0.14 -0.55 8.60 7.89 1ab7A16 GLU 68 HA 0.22 0.08 0.30 -0.75 4.29 4.14 1ab7A16 GLU 68 HB2 0.05 -0.09 0.10 -0.04 2.09 2.11 1ab7A16 GLU 68 HB3 0.04 0.09 -0.04 -0.04 1.99 2.04 1ab7A16 GLU 68 HG2 0.19 -0.01 0.01 -0.04 2.34 2.49 1ab7A16 GLU 68 HG3 0.05 0.06 0.02 -0.04 2.34 2.42 1ab7A16 SER 69 H 0.08 0.20 -1.00 -0.55 8.46 7.18 1ab7A16 SER 69 HA 0.04 0.11 0.71 -0.75 4.49 4.60 1ab7A16 SER 69 HB2 0.07 0.26 0.23 -0.04 3.95 4.47 1ab7A16 SER 69 HB3 0.06 -0.13 -0.04 -0.04 3.93 3.78 1ab7A16 VAL 70 H 0.22 0.55 0.15 -0.55 8.24 8.61 1ab7A16 VAL 70 HA 0.20 0.03 0.31 -0.75 4.13 3.92 1ab7A16 VAL 70 HB 0.79 0.02 0.12 -0.04 2.12 3.01 1ab7A16 VAL 70 HG13 0.65 -0.03 0.00 -0.04 0.97 1.56 1ab7A16 VAL 70 HG23 0.25 0.01 0.12 -0.04 0.95 1.30 1ab7A16 LEU 71 H 0.22 0.33 -0.84 -0.55 8.37 7.53 1ab7A16 LEU 71 HA 0.45 0.04 0.58 -0.75 4.35 4.66 1ab7A16 LEU 71 HB2 -0.06 0.19 -0.01 -0.04 1.64 1.72 1ab7A16 LEU 71 HB3 -0.04 0.07 -0.10 -0.04 1.64 1.53 1ab7A16 LEU 71 HG -0.25 0.03 -0.09 -0.04 1.64 1.29 1ab7A16 LEU 71 HD13 0.26 -0.03 0.00 -0.04 0.93 1.13 1ab7A16 LEU 71 HD23 -0.83 0.01 -0.11 -0.04 0.89 -0.08 1ab7A16 GLN 72 H 0.07 0.39 -0.11 -0.55 8.47 8.27 1ab7A16 GLN 72 HA -0.01 0.01 0.36 -0.75 4.36 3.97 1ab7A16 GLN 72 HB2 0.00 0.02 0.31 -0.04 2.15 2.44 1ab7A16 GLN 72 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.91 1ab7A16 GLN 72 HG2 -0.04 -0.03 0.10 -0.04 2.40 2.40 1ab7A16 GLN 72 HG3 -0.01 0.18 0.18 -0.04 2.39 2.70 1ab7A16 GLN 72 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1ab7A16 GLN 72 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1ab7A16 VAL 73 H 0.10 0.39 -0.77 -0.55 8.24 7.41 1ab7A16 VAL 73 HA -0.07 0.12 0.56 -0.75 4.13 3.99 1ab7A16 VAL 73 HB 0.08 0.08 0.01 -0.04 2.12 2.25 1ab7A16 VAL 73 HG13 0.47 -0.01 -0.22 -0.04 0.97 1.17 1ab7A16 VAL 73 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 1ab7A16 PHE 74 H 0.26 0.56 0.04 -0.55 8.34 8.65 1ab7A16 PHE 74 HA 0.21 0.00 0.34 -0.75 4.62 4.41 1ab7A16 PHE 74 HB2 0.22 0.07 0.30 -0.04 3.15 3.70 1ab7A16 PHE 74 HB3 0.17 -0.04 -0.02 -0.04 3.06 3.12 1ab7A16 PHE 74 HD2 0.28 0.05 -0.08 -0.04 7.28 7.49 1ab7A16 PHE 74 HE2 0.15 -0.02 -0.07 -0.04 7.38 7.40 1ab7A16 PHE 74 HZ 0.05 0.00 -0.05 -0.04 7.32 7.28 1ab7A16 ARG 75 H 0.25 0.60 -0.16 -0.55 8.46 8.60 1ab7A16 ARG 75 HA 0.11 0.01 0.34 -0.75 4.34 4.05 1ab7A16 ARG 75 HB2 0.04 0.09 -0.01 -0.04 1.90 1.99 1ab7A16 ARG 75 HB3 0.03 0.01 -0.05 -0.04 1.80 1.74 1ab7A16 ARG 75 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 1ab7A16 ARG 75 HG3 0.12 -0.08 0.02 -0.04 1.67 1.68 1ab7A16 ARG 75 HD2 -0.04 -0.11 -0.16 -0.04 3.22 2.87 1ab7A16 ARG 75 HD3 -0.01 0.04 -0.22 -0.04 3.22 2.99 1ab7A16 GLU 76 H 0.05 0.33 -0.41 -0.55 8.60 8.03 1ab7A16 GLU 76 HA -0.04 -0.03 0.39 -0.75 4.29 3.85 1ab7A16 GLU 76 HB2 -0.26 0.03 0.38 -0.04 2.09 2.20 1ab7A16 GLU 76 HB3 -0.91 -0.07 0.05 -0.04 1.99 1.03 1ab7A16 GLU 76 HG2 -0.37 -0.07 0.11 -0.04 2.34 1.97 1ab7A16 GLU 76 HG3 -0.18 -0.02 0.14 -0.04 2.34 2.24 1ab7A16 ALA 77 H 0.29 0.43 -0.83 -0.55 8.40 7.74 1ab7A16 ALA 77 HA 0.41 -0.00 0.63 -0.75 4.34 4.63 1ab7A16 ALA 77 HB3 0.14 0.01 0.06 -0.04 1.41 1.57 1ab7A16 LYS 78 H 0.09 0.47 0.13 -0.55 8.42 8.56 1ab7A16 LYS 78 HA -0.06 0.33 0.25 -0.75 4.32 4.08 1ab7A16 LYS 78 HB2 0.01 0.07 0.14 -0.04 1.87 2.04 1ab7A16 LYS 78 HB3 -0.00 -0.16 0.09 -0.04 1.79 1.69 1ab7A16 LYS 78 HG2 0.09 -0.18 -0.10 -0.04 1.46 1.22 1ab7A16 LYS 78 HG3 0.08 0.23 0.24 -0.04 1.46 1.97 1ab7A16 LYS 78 HD2 0.03 0.00 -0.09 -0.04 1.69 1.60 1ab7A16 LYS 78 HD3 0.02 0.08 -0.13 -0.04 1.68 1.61 1ab7A16 LYS 78 HE2 0.03 -0.24 0.01 -0.04 2.99 2.75 1ab7A16 LYS 78 HE3 0.04 -0.08 -0.02 -0.04 2.99 2.89 1ab7A16 ALA 79 H 0.08 0.12 -1.02 -0.55 8.40 7.03 1ab7A16 ALA 79 HA 0.02 0.08 0.60 -0.75 4.34 4.28 1ab7A16 ALA 79 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1ab7A16 GLU 80 H 0.11 0.38 0.08 -0.55 8.60 8.63 1ab7A16 GLU 80 HA 0.08 -0.03 0.42 -0.75 4.29 4.00 1ab7A16 GLU 80 HB2 0.31 -0.10 0.30 -0.04 2.09 2.56 1ab7A16 GLU 80 HB3 0.19 -0.06 0.11 -0.04 1.99 2.19 1ab7A16 GLU 80 HG2 0.08 -0.12 0.24 -0.04 2.34 2.51 1ab7A16 GLU 80 HG3 0.29 0.08 0.22 -0.04 2.34 2.89 1ab7A16 GLY 81 H 0.10 0.12 0.10 -0.55 8.43 8.20 1ab7A16 GLY 81 HA2 0.03 0.15 0.55 -0.51 4.01 4.23 1ab7A16 GLY 81 HA3 0.04 -0.10 0.25 -0.51 4.01 3.70 1ab7A16 ALA 82 H 0.02 -0.10 0.21 -0.55 8.40 7.98 1ab7A16 ALA 82 HA -0.17 -0.01 0.28 -0.75 4.34 3.68 1ab7A16 ALA 82 HB3 -0.40 -0.05 -0.19 -0.04 1.41 0.72 1ab7A16 ASP 83 H -0.62 0.06 0.04 -0.55 8.40 7.33 1ab7A16 ASP 83 HA -0.08 0.34 0.89 -0.75 4.63 5.02 1ab7A16 ASP 83 HB2 0.07 -0.04 0.14 -0.04 2.71 2.84 1ab7A16 ASP 83 HB3 0.05 -0.09 0.32 -0.04 2.70 2.93 1ab7A16 ILE 84 H -0.21 0.23 -0.38 -0.55 8.25 7.35 1ab7A16 ILE 84 HA 0.03 0.16 0.90 -0.75 4.18 4.51 1ab7A16 ILE 84 HB 0.01 0.02 -0.02 -0.04 1.89 1.85 1ab7A16 ILE 84 HG12 0.37 -0.00 -0.11 -0.04 1.49 1.70 1ab7A16 ILE 84 HG13 -0.74 -0.07 -0.30 -0.04 1.21 0.06 1ab7A16 ILE 84 HG23 0.20 -0.03 -0.28 -0.04 0.93 0.79 1ab7A16 ILE 84 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.73 1ab7A16 THR 85 H 0.05 0.32 0.10 -0.55 8.28 8.19 1ab7A16 THR 85 HA 0.02 0.22 0.91 -0.75 4.39 4.78 1ab7A16 THR 85 HB 0.02 -0.14 0.26 -0.04 4.32 4.41 1ab7A16 THR 85 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1ab7A16 ILE 86 H 0.03 0.26 -0.04 -0.55 8.25 7.95 1ab7A16 ILE 86 HA 0.01 0.04 0.60 -0.75 4.18 4.08 1ab7A16 ILE 86 HB 0.04 0.05 0.07 -0.04 1.89 2.01 1ab7A16 ILE 86 HG12 0.16 -0.03 -0.14 -0.04 1.49 1.43 1ab7A16 ILE 86 HG13 0.11 0.02 -0.02 -0.04 1.21 1.27 1ab7A16 ILE 86 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 1ab7A16 ILE 86 HD13 0.10 -0.03 -0.33 -0.04 0.88 0.57 1ab7A16 ILE 87 H 0.04 0.51 0.25 -0.55 8.25 8.49 1ab7A16 ILE 87 HA 0.01 0.16 0.83 -0.75 4.18 4.43 1ab7A16 ILE 87 HB 0.05 -0.12 0.13 -0.04 1.89 1.91 1ab7A16 ILE 87 HG12 0.01 0.10 -0.33 -0.04 1.49 1.23 1ab7A16 ILE 87 HG13 0.01 -0.02 -0.14 -0.04 1.21 1.02 1ab7A16 ILE 87 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 1ab7A16 ILE 87 HD13 0.01 -0.00 -0.44 -0.04 0.88 0.41 1ab7A16 LEU 88 H -0.01 0.25 0.05 -0.55 8.37 8.11 1ab7A16 LEU 88 HA 0.00 0.18 0.70 -0.75 4.35 4.48 1ab7A16 LEU 88 HB2 -0.13 0.02 -0.08 -0.04 1.64 1.40 1ab7A16 LEU 88 HB3 -0.22 -0.04 -0.07 -0.04 1.64 1.28 1ab7A16 LEU 88 HG -0.08 0.29 -0.26 -0.04 1.64 1.55 1ab7A16 LEU 88 HD13 -0.47 -0.02 -0.14 -0.04 0.93 0.26 1ab7A16 LEU 88 HD23 -0.63 -0.03 -0.06 -0.04 0.89 0.13 1ab7A16 SER 89 H 0.02 0.27 0.00 -0.55 8.46 8.21 1ab7A16 SER 89 HA -0.02 0.27 0.72 -0.75 4.49 4.71 1ab7A16 SER 89 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1ab7A16 SER 89 HB3 0.01 -0.00 -0.16 -0.04 3.93 3.74