============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 17 0.840 6.783 -1.759 9.557 -99.200 -91.000 PHE 32 1.000 1.332 0.752 2.261 -99.200 -91.000 HIS 65 0.900 9.597 -4.751 -2.222 -99.200 -91.000 TYR 69 0.840 -2.223 6.225 0.158 -99.200 -91.000 TYR 77 0.840 -8.563 6.478 -0.842 -99.200 -91.000 TYR 83 0.840 7.293 -11.667 -0.903 -99.200 -91.000 HIS 88 0.900 -5.777 -9.734 -0.947 -99.200 -91.000 PHE 94 1.000 -2.667 -5.177 6.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7qA16 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.61 2d7qA16 GLY 1 HA3 0.00 -0.05 0.22 -0.51 4.01 3.68 2d7qA16 SER 2 H 0.00 0.29 0.15 -0.55 8.46 8.36 2d7qA16 SER 2 HA 0.00 0.03 0.67 -0.75 4.49 4.44 2d7qA16 SER 2 HB2 0.00 0.02 -0.04 -0.04 3.95 3.89 2d7qA16 SER 2 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 2d7qA16 SER 3 H 0.00 0.06 0.13 -0.55 8.46 8.11 2d7qA16 SER 3 HA 0.00 0.14 0.54 -0.75 4.49 4.42 2d7qA16 SER 3 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 2d7qA16 SER 3 HB3 0.00 -0.07 0.14 -0.04 3.93 3.96 2d7qA16 GLY 4 H 0.00 0.05 0.16 -0.55 8.43 8.10 2d7qA16 GLY 4 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 2d7qA16 GLY 4 HA3 0.00 0.07 0.45 -0.51 4.01 4.01 2d7qA16 SER 5 H 0.00 0.13 0.07 -0.55 8.46 8.11 2d7qA16 SER 5 HA 0.00 0.23 0.89 -0.75 4.49 4.86 2d7qA16 SER 5 HB2 0.00 -0.03 0.19 -0.04 3.95 4.07 2d7qA16 SER 5 HB3 0.00 0.02 0.06 -0.04 3.93 3.98 2d7qA16 SER 6 H 0.00 0.32 -0.10 -0.55 8.46 8.14 2d7qA16 SER 6 HA -0.00 0.14 0.93 -0.75 4.49 4.81 2d7qA16 SER 6 HB2 0.00 -0.01 -0.10 -0.04 3.95 3.79 2d7qA16 SER 6 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 2d7qA16 GLY 7 H 0.00 0.21 -0.04 -0.55 8.43 8.05 2d7qA16 GLY 7 HA2 0.01 0.23 0.90 -0.51 4.01 4.63 2d7qA16 GLY 7 HA3 0.01 0.02 0.31 -0.51 4.01 3.85 2d7qA16 ALA 8 H 0.01 0.26 -0.01 -0.55 8.40 8.11 2d7qA16 ALA 8 HA -0.01 0.12 0.93 -0.75 4.34 4.63 2d7qA16 ALA 8 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 2d7qA16 GLY 9 H 0.03 0.19 -0.04 -0.55 8.43 8.07 2d7qA16 GLY 9 HA2 0.09 0.06 0.32 -0.51 4.01 3.97 2d7qA16 GLY 9 HA3 0.16 -0.01 0.38 -0.51 4.01 4.04 2d7qA16 ASP 10 H 0.23 0.11 0.03 -0.55 8.40 8.22 2d7qA16 ASP 10 HA 0.08 0.16 0.50 -0.75 4.63 4.62 2d7qA16 ASP 10 HB2 0.05 0.04 -0.10 -0.04 2.71 2.66 2d7qA16 ASP 10 HB3 0.04 -0.18 -0.01 -0.04 2.70 2.51 2d7qA16 PRO 11 HA 0.09 0.10 0.42 -0.51 4.44 4.53 2d7qA16 PRO 11 HB2 0.07 -0.04 0.01 -0.04 2.28 2.27 2d7qA16 PRO 11 HB3 0.10 0.16 0.05 -0.04 2.02 2.30 2d7qA16 PRO 11 HG2 0.05 -0.06 0.12 -0.04 2.03 2.10 2d7qA16 PRO 11 HG3 0.06 0.12 0.04 -0.04 2.03 2.21 2d7qA16 PRO 11 HD2 0.06 0.09 0.22 -0.04 3.68 4.00 2d7qA16 PRO 11 HD3 0.09 0.35 0.10 -0.04 3.65 4.15 2d7qA16 GLY 12 H 0.04 0.19 -0.03 -0.55 8.43 8.08 2d7qA16 GLY 12 HA2 0.03 0.03 0.44 -0.51 4.01 4.00 2d7qA16 GLY 12 HA3 0.03 0.05 0.30 -0.51 4.01 3.88 2d7qA16 LEU 13 H 0.02 0.11 -0.69 -0.55 8.37 7.26 2d7qA16 LEU 13 HA 0.01 0.13 0.58 -0.75 4.35 4.31 2d7qA16 LEU 13 HB2 -0.01 0.09 -0.12 -0.04 1.64 1.56 2d7qA16 LEU 13 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.46 2d7qA16 LEU 13 HG 0.02 -0.10 -0.11 -0.04 1.64 1.41 2d7qA16 LEU 13 HD13 0.02 0.03 -0.02 -0.04 0.93 0.91 2d7qA16 LEU 13 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 2d7qA16 VAL 14 H -0.00 0.50 -0.55 -0.55 8.24 7.64 2d7qA16 VAL 14 HA -0.08 0.24 1.04 -0.75 4.13 4.57 2d7qA16 VAL 14 HB -0.05 0.08 0.16 -0.04 2.12 2.26 2d7qA16 VAL 14 HG13 -0.13 -0.01 -0.25 -0.04 0.97 0.54 2d7qA16 VAL 14 HG23 -0.42 -0.01 -0.13 -0.04 0.95 0.35 2d7qA16 SER 15 H -0.01 0.56 0.27 -0.55 8.46 8.73 2d7qA16 SER 15 HA 0.10 0.26 0.80 -0.75 4.49 4.89 2d7qA16 SER 15 HB2 0.08 -0.05 -0.02 -0.04 3.95 3.91 2d7qA16 SER 15 HB3 0.10 -0.03 0.03 -0.04 3.93 3.99 2d7qA16 ALA 16 H 0.00 0.29 0.17 -0.55 8.40 8.32 2d7qA16 ALA 16 HA -0.17 0.13 1.15 -0.75 4.34 4.70 2d7qA16 ALA 16 HB3 -0.28 -0.00 -0.09 -0.04 1.41 1.00 2d7qA16 TYR 17 H -0.49 0.75 0.39 -0.55 8.29 8.39 2d7qA16 TYR 17 HA -0.10 0.19 0.94 -0.75 4.56 4.84 2d7qA16 TYR 17 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.07 2d7qA16 TYR 17 HB3 -0.02 0.06 -0.09 -0.04 2.98 2.89 2d7qA16 TYR 17 HD2 0.00 0.01 -0.19 -0.04 7.15 6.93 2d7qA16 TYR 17 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.78 2d7qA16 GLY 18 H 0.09 0.24 0.21 -0.55 8.43 8.43 2d7qA16 GLY 18 HA2 0.15 0.09 0.44 -0.51 4.01 4.17 2d7qA16 GLY 18 HA3 0.13 0.07 0.89 -0.51 4.01 4.59 2d7qA16 PRO 19 HA 0.04 0.11 0.52 -0.51 4.44 4.60 2d7qA16 PRO 19 HB2 0.02 0.12 0.05 -0.04 2.28 2.43 2d7qA16 PRO 19 HB3 0.03 0.02 0.17 -0.04 2.02 2.20 2d7qA16 PRO 19 HG2 0.03 0.06 0.18 -0.04 2.03 2.26 2d7qA16 PRO 19 HG3 0.02 0.04 0.13 -0.04 2.03 2.19 2d7qA16 PRO 19 HD2 0.08 0.18 0.37 -0.04 3.68 4.27 2d7qA16 PRO 19 HD3 0.07 0.11 0.24 -0.04 3.65 4.03 2d7qA16 GLY 20 H 0.13 0.36 -0.11 -0.55 8.43 8.26 2d7qA16 GLY 20 HA2 0.13 0.05 0.22 -0.51 4.01 3.90 2d7qA16 GLY 20 HA3 0.39 0.04 -0.06 -0.51 4.01 3.86 2d7qA16 LEU 21 H -0.06 0.11 -0.50 -0.55 8.37 7.38 2d7qA16 LEU 21 HA -0.26 0.11 0.32 -0.75 4.35 3.77 2d7qA16 LEU 21 HB2 -0.22 0.06 -0.00 -0.04 1.64 1.43 2d7qA16 LEU 21 HB3 -0.39 0.02 -0.11 -0.04 1.64 1.12 2d7qA16 LEU 21 HG -0.62 -0.14 -0.25 -0.04 1.64 0.60 2d7qA16 LEU 21 HD13 -0.42 0.01 -0.36 -0.04 0.93 0.12 2d7qA16 LEU 21 HD23 -1.47 0.01 -0.22 -0.04 0.89 -0.83 2d7qA16 GLU 22 H -0.01 0.16 -0.06 -0.55 8.60 8.14 2d7qA16 GLU 22 HA 0.05 0.18 0.60 -0.75 4.29 4.36 2d7qA16 GLU 22 HB2 0.03 -0.01 0.18 -0.04 2.09 2.25 2d7qA16 GLU 22 HB3 0.04 0.00 0.07 -0.04 1.99 2.06 2d7qA16 GLU 22 HG2 0.04 -0.02 0.05 -0.04 2.34 2.36 2d7qA16 GLU 22 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 2d7qA16 GLY 23 H 0.06 0.24 -0.43 -0.55 8.43 7.75 2d7qA16 GLY 23 HA2 0.12 -0.04 0.02 -0.51 4.01 3.60 2d7qA16 GLY 23 HA3 0.08 0.34 0.75 -0.51 4.01 4.66 2d7qA16 GLY 24 H 0.08 0.08 -0.06 -0.55 8.43 7.98 2d7qA16 GLY 24 HA2 0.03 0.11 0.55 -0.51 4.01 4.19 2d7qA16 GLY 24 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 2d7qA16 THR 25 H -0.00 0.22 0.16 -0.55 8.28 8.11 2d7qA16 THR 25 HA 0.03 0.31 1.05 -0.75 4.39 5.03 2d7qA16 THR 25 HB -0.00 -0.04 0.02 -0.04 4.32 4.25 2d7qA16 THR 25 HG23 0.01 0.10 0.07 -0.04 1.22 1.36 2d7qA16 THR 26 H 0.03 0.51 0.26 -0.55 8.28 8.54 2d7qA16 THR 26 HA 0.05 -0.01 0.30 -0.75 4.39 3.97 2d7qA16 THR 26 HB 0.05 -0.01 -0.31 -0.04 4.32 4.00 2d7qA16 THR 26 HG23 0.07 0.03 -0.68 -0.04 1.22 0.60 2d7qA16 GLY 27 H 0.03 0.26 0.04 -0.55 8.43 8.21 2d7qA16 GLY 27 HA2 0.01 0.13 0.34 -0.51 4.01 3.98 2d7qA16 GLY 27 HA3 0.01 0.03 0.36 -0.51 4.01 3.89 2d7qA16 VAL 28 H -0.02 0.15 -0.67 -0.55 8.24 7.16 2d7qA16 VAL 28 HA -0.04 0.12 0.89 -0.75 4.13 4.35 2d7qA16 VAL 28 HB -0.03 0.13 -0.03 -0.04 2.12 2.14 2d7qA16 VAL 28 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 2d7qA16 VAL 28 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.74 2d7qA16 SER 29 H -0.07 0.13 0.10 -0.55 8.46 8.07 2d7qA16 SER 29 HA -0.17 0.22 0.48 -0.75 4.49 4.27 2d7qA16 SER 29 HB2 -0.10 -0.01 -0.04 -0.04 3.95 3.75 2d7qA16 SER 29 HB3 -0.07 0.01 0.04 -0.04 3.93 3.87 2d7qA16 SER 30 H -0.53 0.67 0.51 -0.55 8.46 8.56 2d7qA16 SER 30 HA -0.20 0.09 0.91 -0.75 4.49 4.54 2d7qA16 SER 30 HB2 -1.22 -0.02 0.07 -0.04 3.95 2.75 2d7qA16 SER 30 HB3 -0.20 -0.05 -0.06 -0.04 3.93 3.58 2d7qA16 GLU 31 H -0.08 0.18 0.23 -0.55 8.60 8.39 2d7qA16 GLU 31 HA -0.11 0.31 0.95 -0.75 4.29 4.69 2d7qA16 GLU 31 HB2 -0.19 -0.00 0.08 -0.04 2.09 1.93 2d7qA16 GLU 31 HB3 -0.14 -0.05 -0.10 -0.04 1.99 1.65 2d7qA16 GLU 31 HG2 -0.07 -0.01 -0.01 -0.04 2.34 2.20 2d7qA16 GLU 31 HG3 -0.06 -0.04 -0.20 -0.04 2.34 2.01 2d7qA16 PHE 32 H -0.51 0.40 0.30 -0.55 8.34 7.98 2d7qA16 PHE 32 HA -0.07 0.06 0.69 -0.75 4.62 4.55 2d7qA16 PHE 32 HB2 -0.15 0.16 -0.19 -0.04 3.15 2.93 2d7qA16 PHE 32 HB3 -0.05 -0.16 -0.20 -0.04 3.06 2.61 2d7qA16 PHE 32 HD2 -0.04 -0.02 -0.50 -0.04 7.28 6.69 2d7qA16 PHE 32 HE2 0.08 0.04 -0.25 -0.04 7.38 7.21 2d7qA16 PHE 32 HZ 0.03 0.01 -0.21 -0.04 7.32 7.11 2d7qA16 ILE 33 H -0.15 0.63 0.41 -0.55 8.25 8.59 2d7qA16 ILE 33 HA -0.18 0.24 1.01 -0.75 4.18 4.49 2d7qA16 ILE 33 HB -0.81 0.05 0.16 -0.04 1.89 1.25 2d7qA16 ILE 33 HG12 -0.08 0.01 -0.11 -0.04 1.49 1.26 2d7qA16 ILE 33 HG13 -0.05 -0.04 -0.11 -0.04 1.21 0.96 2d7qA16 ILE 33 HG23 -0.26 -0.03 -0.24 -0.04 0.93 0.36 2d7qA16 ILE 33 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.89 2d7qA16 VAL 34 H -0.11 0.69 0.30 -0.55 8.24 8.57 2d7qA16 VAL 34 HA -0.13 0.17 1.11 -0.75 4.13 4.53 2d7qA16 VAL 34 HB 0.04 -0.12 0.19 -0.04 2.12 2.19 2d7qA16 VAL 34 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 2d7qA16 VAL 34 HG23 0.10 0.00 -0.23 -0.04 0.95 0.77 2d7qA16 ASN 35 H -0.10 0.35 0.24 -0.55 8.53 8.47 2d7qA16 ASN 35 HA 0.03 0.27 0.68 -0.75 4.76 4.98 2d7qA16 ASN 35 HB2 0.25 -0.01 0.12 -0.04 2.88 3.19 2d7qA16 ASN 35 HB3 0.11 0.05 0.20 -0.04 2.79 3.11 2d7qA16 ASN 35 HD21 0.10 0.05 0.08 -0.04 7.03 7.22 2d7qA16 ASN 35 HD22 0.04 -0.04 0.02 -0.04 7.74 7.72 2d7qA16 THR 36 H -0.01 0.31 0.50 -0.55 8.28 8.54 2d7qA16 THR 36 HA -0.22 0.24 0.90 -0.75 4.39 4.56 2d7qA16 THR 36 HB -0.41 -0.04 -0.01 -0.04 4.32 3.82 2d7qA16 THR 36 HG23 -0.28 0.04 -0.19 -0.04 1.22 0.75 2d7qA16 LEU 37 H -0.00 0.11 0.11 -0.55 8.37 8.04 2d7qA16 LEU 37 HA 0.01 0.11 0.36 -0.75 4.35 4.09 2d7qA16 LEU 37 HB2 0.02 -0.06 0.10 -0.04 1.64 1.66 2d7qA16 LEU 37 HB3 0.02 0.06 0.02 -0.04 1.64 1.69 2d7qA16 LEU 37 HG 0.02 -0.02 0.02 -0.04 1.64 1.62 2d7qA16 LEU 37 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 2d7qA16 LEU 37 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 2d7qA16 ASN 38 H -0.00 0.06 -0.17 -0.55 8.53 7.87 2d7qA16 ASN 38 HA 0.01 -0.00 0.29 -0.75 4.76 4.30 2d7qA16 ASN 38 HB2 -0.01 0.11 0.06 -0.04 2.88 3.01 2d7qA16 ASN 38 HB3 -0.00 0.02 -0.01 -0.04 2.79 2.76 2d7qA16 ASN 38 HD21 0.01 -0.13 0.02 -0.04 7.03 6.89 2d7qA16 ASN 38 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2d7qA16 ALA 39 H -0.06 0.09 -0.72 -0.55 8.40 7.16 2d7qA16 ALA 39 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 2d7qA16 ALA 39 HB3 -0.14 -0.00 -0.01 -0.04 1.41 1.22 2d7qA16 GLY 40 H 0.01 0.38 -0.04 -0.55 8.43 8.24 2d7qA16 GLY 40 HA2 0.04 0.04 0.35 -0.51 4.01 3.94 2d7qA16 GLY 40 HA3 0.06 0.13 0.91 -0.51 4.01 4.61 2d7qA16 SER 41 H 0.15 0.28 -0.00 -0.55 8.46 8.34 2d7qA16 SER 41 HA 0.18 0.09 0.53 -0.75 4.49 4.54 2d7qA16 SER 41 HB2 0.06 -0.03 0.07 -0.04 3.95 4.01 2d7qA16 SER 41 HB3 0.07 0.15 -0.13 -0.04 3.93 3.97 2d7qA16 GLY 42 H 0.11 0.27 0.17 -0.55 8.43 8.43 2d7qA16 GLY 42 HA2 -0.12 0.05 0.28 -0.51 4.01 3.71 2d7qA16 GLY 42 HA3 -0.40 0.11 0.55 -0.51 4.01 3.76 2d7qA16 ALA 43 H -0.45 0.10 0.17 -0.55 8.40 7.68 2d7qA16 ALA 43 HA -0.14 0.20 0.93 -0.75 4.34 4.58 2d7qA16 ALA 43 HB3 -0.13 0.02 0.01 -0.04 1.41 1.27 2d7qA16 LEU 44 H -0.14 0.19 0.18 -0.55 8.37 8.05 2d7qA16 LEU 44 HA 0.01 0.36 1.05 -0.75 4.35 5.01 2d7qA16 LEU 44 HB2 -0.04 0.01 -0.08 -0.04 1.64 1.49 2d7qA16 LEU 44 HB3 -0.48 -0.04 0.06 -0.04 1.64 1.15 2d7qA16 LEU 44 HG -0.05 -0.01 -0.44 -0.04 1.64 1.10 2d7qA16 LEU 44 HD13 0.06 0.02 -0.08 -0.04 0.93 0.88 2d7qA16 LEU 44 HD23 -0.26 -0.02 -0.13 -0.04 0.89 0.45 2d7qA16 SER 45 H -0.00 0.63 0.23 -0.55 8.46 8.77 2d7qA16 SER 45 HA -0.02 0.15 0.96 -0.75 4.49 4.83 2d7qA16 SER 45 HB2 -0.04 -0.01 -0.19 -0.04 3.95 3.67 2d7qA16 SER 45 HB3 -0.04 -0.06 0.01 -0.04 3.93 3.79 2d7qA16 VAL 46 H 0.01 0.20 0.13 -0.55 8.24 8.04 2d7qA16 VAL 46 HA 0.07 0.52 1.09 -0.75 4.13 5.06 2d7qA16 VAL 46 HB 0.05 -0.05 0.00 -0.04 2.12 2.08 2d7qA16 VAL 46 HG13 0.21 -0.01 -0.17 -0.04 0.97 0.96 2d7qA16 VAL 46 HG23 0.08 0.02 -0.27 -0.04 0.95 0.75 2d7qA16 THR 47 H 0.07 0.44 0.29 -0.55 8.28 8.53 2d7qA16 THR 47 HA 0.04 0.13 0.71 -0.75 4.39 4.51 2d7qA16 THR 47 HB 0.02 0.06 -0.03 -0.04 4.32 4.33 2d7qA16 THR 47 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 2d7qA16 ILE 48 H 0.02 0.20 0.22 -0.55 8.25 8.14 2d7qA16 ILE 48 HA 0.01 0.40 0.90 -0.75 4.18 4.75 2d7qA16 ILE 48 HB -0.04 -0.03 -0.03 -0.04 1.89 1.74 2d7qA16 ILE 48 HG12 -0.13 0.12 -0.24 -0.04 1.49 1.19 2d7qA16 ILE 48 HG13 -0.02 -0.15 -0.61 -0.04 1.21 0.39 2d7qA16 ILE 48 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.62 2d7qA16 ILE 48 HD13 -0.43 -0.00 -0.22 -0.04 0.88 0.18 2d7qA16 ASP 49 H 0.07 0.24 0.07 -0.55 8.40 8.23 2d7qA16 ASP 49 HA 0.03 0.09 0.78 -0.75 4.63 4.78 2d7qA16 ASP 49 HB2 0.02 0.04 -0.19 -0.04 2.71 2.54 2d7qA16 ASP 49 HB3 0.00 -0.07 0.19 -0.04 2.70 2.79 2d7qA16 GLY 50 H 0.02 0.19 0.06 -0.55 8.43 8.16 2d7qA16 GLY 50 HA2 -0.34 0.32 0.77 -0.51 4.01 4.25 2d7qA16 GLY 50 HA3 -0.80 0.03 0.25 -0.51 4.01 2.97 2d7qA16 PRO 51 HA -0.07 0.10 0.39 -0.51 4.44 4.34 2d7qA16 PRO 51 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 2d7qA16 PRO 51 HB3 -0.09 0.03 0.08 -0.04 2.02 2.00 2d7qA16 PRO 51 HG2 -0.11 0.03 -0.17 -0.04 2.03 1.74 2d7qA16 PRO 51 HG3 -0.16 0.07 -0.11 -0.04 2.03 1.79 2d7qA16 PRO 51 HD2 -0.99 0.11 0.06 -0.04 3.68 2.82 2d7qA16 PRO 51 HD3 -0.40 0.15 0.09 -0.04 3.65 3.45 2d7qA16 SER 52 H -0.01 0.07 -0.71 -0.55 8.46 7.26 2d7qA16 SER 52 HA 0.04 0.08 0.53 -0.75 4.49 4.38 2d7qA16 SER 52 HB2 0.06 0.03 -0.43 -0.04 3.95 3.58 2d7qA16 SER 52 HB3 0.14 -0.07 -0.13 -0.04 3.93 3.83 2d7qA16 LYS 53 H 0.05 0.11 0.07 -0.55 8.42 8.10 2d7qA16 LYS 53 HA 0.07 0.02 0.32 -0.75 4.32 3.98 2d7qA16 LYS 53 HB2 0.04 0.00 0.12 -0.04 1.87 1.99 2d7qA16 LYS 53 HB3 0.04 0.01 -0.06 -0.04 1.79 1.75 2d7qA16 LYS 53 HG2 0.03 -0.04 0.04 -0.04 1.46 1.46 2d7qA16 LYS 53 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 2d7qA16 LYS 53 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2d7qA16 LYS 53 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 2d7qA16 LYS 53 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2d7qA16 LYS 53 HE3 0.02 0.03 -0.08 -0.04 2.99 2.93 2d7qA16 VAL 54 H 0.05 0.16 0.13 -0.55 8.24 8.03 2d7qA16 VAL 54 HA 0.04 0.25 0.90 -0.75 4.13 4.57 2d7qA16 VAL 54 HB -0.05 -0.01 -0.16 -0.04 2.12 1.86 2d7qA16 VAL 54 HG13 -0.09 0.05 -0.28 -0.04 0.97 0.61 2d7qA16 VAL 54 HG23 -0.07 -0.03 -0.04 -0.04 0.95 0.77 2d7qA16 GLN 55 H 0.05 0.27 0.10 -0.55 8.47 8.34 2d7qA16 GLN 55 HA 0.03 0.07 0.63 -0.75 4.36 4.34 2d7qA16 GLN 55 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 2d7qA16 GLN 55 HB3 0.03 -0.00 0.19 -0.04 2.02 2.20 2d7qA16 GLN 55 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.36 2d7qA16 GLN 55 HG3 0.02 0.13 -0.05 -0.04 2.39 2.44 2d7qA16 GLN 55 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 2d7qA16 GLN 55 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2d7qA16 LEU 56 H 0.04 0.19 0.28 -0.55 8.37 8.33 2d7qA16 LEU 56 HA 0.10 0.29 0.89 -0.75 4.35 4.87 2d7qA16 LEU 56 HB2 0.07 -0.04 -0.11 -0.04 1.64 1.51 2d7qA16 LEU 56 HB3 0.06 -0.01 -0.08 -0.04 1.64 1.57 2d7qA16 LEU 56 HG 0.02 -0.02 -0.27 -0.04 1.64 1.33 2d7qA16 LEU 56 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2d7qA16 LEU 56 HD23 0.02 0.03 0.10 -0.04 0.89 1.00 2d7qA16 ASP 57 H 0.01 0.38 0.22 -0.55 8.40 8.46 2d7qA16 ASP 57 HA -0.00 0.09 0.84 -0.75 4.63 4.81 2d7qA16 ASP 57 HB2 -0.01 0.06 -0.19 -0.04 2.71 2.53 2d7qA16 ASP 57 HB3 -0.03 -0.08 0.11 -0.04 2.70 2.66 2d7qA16 CYS 58 H -0.01 0.14 0.15 -0.55 8.50 8.24 2d7qA16 CYS 58 HA -0.04 0.11 0.75 -0.75 4.58 4.65 2d7qA16 CYS 58 HB2 0.01 -0.03 0.13 -0.04 2.97 3.04 2d7qA16 CYS 58 HB3 0.01 -0.01 0.11 -0.04 2.97 3.04 2d7qA16 ARG 59 H -0.04 0.74 0.50 -0.55 8.46 9.10 2d7qA16 ARG 59 HA -0.04 0.14 0.81 -0.75 4.34 4.50 2d7qA16 ARG 59 HB2 -0.07 0.02 -0.07 -0.04 1.90 1.73 2d7qA16 ARG 59 HB3 -0.06 0.00 0.12 -0.04 1.80 1.82 2d7qA16 ARG 59 HG2 -0.04 0.01 0.08 -0.04 1.67 1.68 2d7qA16 ARG 59 HG3 -0.04 0.04 -0.34 -0.04 1.67 1.28 2d7qA16 ARG 59 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2d7qA16 ARG 59 HD3 -0.04 -0.00 0.00 -0.04 3.22 3.14 2d7qA16 GLU 60 H -0.06 0.16 0.20 -0.55 8.60 8.36 2d7qA16 GLU 60 HA -0.16 0.21 1.03 -0.75 4.29 4.62 2d7qA16 GLU 60 HB2 -0.11 0.06 0.12 -0.04 2.09 2.12 2d7qA16 GLU 60 HB3 -0.08 -0.00 0.05 -0.04 1.99 1.92 2d7qA16 GLU 60 HG2 -0.05 0.01 0.01 -0.04 2.34 2.27 2d7qA16 GLU 60 HG3 -0.05 -0.04 0.08 -0.04 2.34 2.28 2d7qA16 CYS 61 H -0.13 0.43 0.21 -0.55 8.50 8.46 2d7qA16 CYS 61 HA -0.05 0.22 0.65 -0.75 4.58 4.65 2d7qA16 CYS 61 HB2 -0.03 -0.01 -0.03 -0.04 2.97 2.86 2d7qA16 CYS 61 HB3 -0.06 0.13 -0.29 -0.04 2.97 2.72 2d7qA16 PRO 62 HA -0.02 0.14 0.43 -0.51 4.44 4.48 2d7qA16 PRO 62 HB2 0.00 0.05 0.07 -0.04 2.28 2.37 2d7qA16 PRO 62 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 2d7qA16 PRO 62 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 2d7qA16 PRO 62 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 2d7qA16 PRO 62 HD2 -0.01 0.10 0.18 -0.04 3.68 3.90 2d7qA16 PRO 62 HD3 -0.02 0.18 0.15 -0.04 3.65 3.92 2d7qA16 GLU 63 H -0.00 -0.02 -0.74 -0.55 8.60 7.29 2d7qA16 GLU 63 HA 0.04 0.24 0.84 -0.75 4.29 4.65 2d7qA16 GLU 63 HB2 0.05 -0.03 -0.10 -0.04 2.09 1.97 2d7qA16 GLU 63 HB3 0.13 -0.01 0.02 -0.04 1.99 2.09 2d7qA16 GLU 63 HG2 0.06 -0.03 -0.28 -0.04 2.34 2.05 2d7qA16 GLU 63 HG3 0.14 0.01 -0.07 -0.04 2.34 2.38 2d7qA16 GLY 64 H -0.02 0.34 -0.25 -0.55 8.43 7.96 2d7qA16 GLY 64 HA2 0.03 0.03 0.35 -0.51 4.01 3.92 2d7qA16 GLY 64 HA3 0.05 0.23 1.03 -0.51 4.01 4.81 2d7qA16 HIS 65 H 0.08 0.41 0.23 -0.55 8.41 8.58 2d7qA16 HIS 65 HA -0.04 0.20 1.02 -0.75 4.63 5.05 2d7qA16 HIS 65 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.28 2d7qA16 HIS 65 HB3 -0.03 0.04 0.01 -0.04 3.20 3.19 2d7qA16 HIS 65 HD2 0.04 -0.11 -0.28 -0.04 6.97 6.58 2d7qA16 HIS 65 HE1 0.03 -0.01 0.04 -0.04 7.75 7.77 2d7qA16 VAL 66 H -0.05 0.50 0.19 -0.55 8.24 8.34 2d7qA16 VAL 66 HA -0.20 0.35 1.03 -0.75 4.13 4.57 2d7qA16 VAL 66 HB -0.10 -0.09 -0.27 -0.04 2.12 1.63 2d7qA16 VAL 66 HG13 -0.08 0.05 -0.31 -0.04 0.97 0.59 2d7qA16 VAL 66 HG23 -0.15 0.02 -0.10 -0.04 0.95 0.67 2d7qA16 VAL 67 H -0.49 0.37 0.27 -0.55 8.24 7.83 2d7qA16 VAL 67 HA -0.15 0.31 0.99 -0.75 4.13 4.52 2d7qA16 VAL 67 HB -0.64 -0.01 -0.04 -0.04 2.12 1.39 2d7qA16 VAL 67 HG13 -0.03 -0.00 -0.25 -0.04 0.97 0.64 2d7qA16 VAL 67 HG23 -0.10 0.00 -0.25 -0.04 0.95 0.56 2d7qA16 THR 68 H -0.09 0.66 0.29 -0.55 8.28 8.59 2d7qA16 THR 68 HA -0.14 0.24 1.01 -0.75 4.39 4.74 2d7qA16 THR 68 HB -0.06 -0.00 0.05 -0.04 4.32 4.27 2d7qA16 THR 68 HG23 -0.11 0.02 -0.18 -0.04 1.22 0.91 2d7qA16 TYR 69 H -0.25 0.82 0.31 -0.55 8.29 8.63 2d7qA16 TYR 69 HA -0.03 0.41 0.88 -0.75 4.56 5.06 2d7qA16 TYR 69 HB2 -0.04 -0.06 -0.25 -0.04 3.06 2.67 2d7qA16 TYR 69 HB3 -0.01 -0.08 -0.30 -0.04 2.98 2.55 2d7qA16 TYR 69 HD2 -0.01 -0.06 -0.40 -0.04 7.15 6.64 2d7qA16 TYR 69 HE2 -0.05 -0.02 -0.19 -0.04 6.85 6.55 2d7qA16 THR 70 H 0.17 0.21 0.02 -0.55 8.28 8.13 2d7qA16 THR 70 HA -0.09 0.28 0.84 -0.75 4.39 4.66 2d7qA16 THR 70 HB 0.02 -0.06 0.06 -0.04 4.32 4.31 2d7qA16 THR 70 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 2d7qA16 PRO 71 HA -0.13 0.07 0.43 -0.51 4.44 4.29 2d7qA16 PRO 71 HB2 0.06 -0.05 -0.11 -0.04 2.28 2.14 2d7qA16 PRO 71 HB3 -0.07 0.08 0.03 -0.04 2.02 2.02 2d7qA16 PRO 71 HG2 0.01 -0.40 0.24 -0.04 2.03 1.84 2d7qA16 PRO 71 HG3 0.01 0.31 0.12 -0.04 2.03 2.43 2d7qA16 PRO 71 HD2 -0.06 0.11 0.11 -0.04 3.68 3.80 2d7qA16 PRO 71 HD3 -0.11 0.17 0.14 -0.04 3.65 3.82 2d7qA16 MET 72 H 0.14 0.15 0.17 -0.55 8.47 8.37 2d7qA16 MET 72 HA 0.06 0.26 0.81 -0.75 4.52 4.90 2d7qA16 MET 72 HB2 0.11 0.01 -0.06 -0.04 2.15 2.16 2d7qA16 MET 72 HB3 0.06 -0.05 0.03 -0.04 2.03 2.03 2d7qA16 MET 72 HG2 0.06 -0.02 -0.21 -0.04 2.63 2.42 2d7qA16 MET 72 HG3 0.07 0.26 0.00 -0.04 2.56 2.85 2d7qA16 MET 72 HE3 0.03 0.07 0.02 -0.04 2.10 2.18 2d7qA16 ALA 73 H 0.24 0.06 0.05 -0.55 8.40 8.20 2d7qA16 ALA 73 HA 0.08 0.08 0.54 -0.75 4.34 4.28 2d7qA16 ALA 73 HB3 0.07 0.04 -0.15 -0.04 1.41 1.33 2d7qA16 PRO 74 HA 0.12 0.09 0.33 -0.51 4.44 4.47 2d7qA16 PRO 74 HB2 0.04 0.01 0.12 -0.04 2.28 2.41 2d7qA16 PRO 74 HB3 0.06 0.10 0.08 -0.04 2.02 2.21 2d7qA16 PRO 74 HG2 0.03 -0.00 0.20 -0.04 2.03 2.22 2d7qA16 PRO 74 HG3 0.04 0.08 0.20 -0.04 2.03 2.31 2d7qA16 PRO 74 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 2d7qA16 PRO 74 HD3 0.06 0.10 -0.00 -0.04 3.65 3.76 2d7qA16 GLY 75 H 0.15 0.25 0.37 -0.55 8.43 8.66 2d7qA16 GLY 75 HA2 -0.01 0.08 0.45 -0.51 4.01 4.02 2d7qA16 GLY 75 HA3 -0.11 0.01 0.35 -0.51 4.01 3.75 2d7qA16 ASN 76 H -0.12 0.15 0.16 -0.55 8.53 8.17 2d7qA16 ASN 76 HA 0.04 0.28 0.90 -0.75 4.76 5.23 2d7qA16 ASN 76 HB2 -0.05 -0.01 0.16 -0.04 2.88 2.94 2d7qA16 ASN 76 HB3 -0.00 0.02 -0.06 -0.04 2.79 2.70 2d7qA16 ASN 76 HD21 0.02 0.05 -0.13 -0.04 7.03 6.93 2d7qA16 ASN 76 HD22 0.01 0.01 -0.09 -0.04 7.74 7.62 2d7qA16 TYR 77 H 0.21 0.85 0.32 -0.55 8.29 9.13 2d7qA16 TYR 77 HA -0.03 0.32 0.80 -0.75 4.56 4.89 2d7qA16 TYR 77 HB2 -0.06 0.11 0.17 -0.04 3.06 3.23 2d7qA16 TYR 77 HB3 -0.14 -0.09 -0.12 -0.04 2.98 2.59 2d7qA16 TYR 77 HD2 -0.03 0.06 -0.12 -0.04 7.15 7.02 2d7qA16 TYR 77 HE2 0.02 0.23 0.00 -0.04 6.85 7.06 2d7qA16 LEU 78 H 0.02 0.78 0.39 -0.55 8.37 9.01 2d7qA16 LEU 78 HA 0.04 0.17 0.68 -0.75 4.35 4.49 2d7qA16 LEU 78 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 2d7qA16 LEU 78 HB3 0.02 -0.08 0.13 -0.04 1.64 1.68 2d7qA16 LEU 78 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 2d7qA16 LEU 78 HD13 0.06 0.00 -0.32 -0.04 0.93 0.64 2d7qA16 LEU 78 HD23 0.00 0.01 -0.15 -0.04 0.89 0.70 2d7qA16 ILE 79 H 0.06 0.78 0.40 -0.55 8.25 8.94 2d7qA16 ILE 79 HA 0.04 0.35 1.03 -0.75 4.18 4.85 2d7qA16 ILE 79 HB -0.02 -0.00 0.15 -0.04 1.89 1.97 2d7qA16 ILE 79 HG12 -0.05 -0.04 -0.14 -0.04 1.49 1.23 2d7qA16 ILE 79 HG13 -0.02 0.06 -0.21 -0.04 1.21 1.00 2d7qA16 ILE 79 HG23 -0.07 -0.02 -0.25 -0.04 0.93 0.55 2d7qA16 ILE 79 HD13 -0.22 0.01 -0.18 -0.04 0.88 0.44 2d7qA16 ALA 80 H 0.07 0.41 0.15 -0.55 8.40 8.48 2d7qA16 ALA 80 HA 0.13 0.07 0.81 -0.75 4.34 4.59 2d7qA16 ALA 80 HB3 0.02 0.01 -0.06 -0.04 1.41 1.34 2d7qA16 ILE 81 H 0.06 0.15 0.12 -0.55 8.25 8.03 2d7qA16 ILE 81 HA 0.05 0.49 1.09 -0.75 4.18 5.05 2d7qA16 ILE 81 HB 0.21 -0.03 0.08 -0.04 1.89 2.11 2d7qA16 ILE 81 HG12 0.16 0.03 -0.20 -0.04 1.49 1.44 2d7qA16 ILE 81 HG13 0.14 -0.09 -0.65 -0.04 1.21 0.57 2d7qA16 ILE 81 HG23 0.09 -0.00 -0.21 -0.04 0.93 0.76 2d7qA16 ILE 81 HD13 -0.04 -0.00 -0.19 -0.04 0.88 0.62 2d7qA16 LYS 82 H -0.02 0.50 0.25 -0.55 8.42 8.60 2d7qA16 LYS 82 HA -0.00 0.19 0.97 -0.75 4.32 4.73 2d7qA16 LYS 82 HB2 -0.06 -0.14 -0.03 -0.04 1.87 1.60 2d7qA16 LYS 82 HB3 -0.05 0.37 0.04 -0.04 1.79 2.11 2d7qA16 LYS 82 HG2 -0.34 -0.03 -0.44 -0.04 1.46 0.60 2d7qA16 LYS 82 HG3 -0.22 -0.10 -0.29 -0.04 1.46 0.81 2d7qA16 LYS 82 HD2 -0.09 -0.10 -0.17 -0.04 1.69 1.30 2d7qA16 LYS 82 HD3 -0.09 0.11 -0.84 -0.04 1.68 0.81 2d7qA16 LYS 82 HE2 -0.04 0.21 -0.05 -0.04 2.99 3.07 2d7qA16 LYS 82 HE3 -0.58 -0.11 -0.22 -0.04 2.99 2.03 2d7qA16 TYR 83 H 0.08 0.41 0.13 -0.55 8.29 8.36 2d7qA16 TYR 83 HA -0.04 0.31 0.78 -0.75 4.56 4.86 2d7qA16 TYR 83 HB2 -0.02 0.02 -0.34 -0.04 3.06 2.68 2d7qA16 TYR 83 HB3 -0.00 -0.02 -0.10 -0.04 2.98 2.81 2d7qA16 TYR 83 HD2 -0.05 -0.02 -0.28 -0.04 7.15 6.76 2d7qA16 TYR 83 HE2 -0.04 -0.01 -0.31 -0.04 6.85 6.46 2d7qA16 GLY 84 H -0.57 0.36 0.19 -0.55 8.43 7.86 2d7qA16 GLY 84 HA2 -0.19 -0.11 0.34 -0.51 4.01 3.54 2d7qA16 GLY 84 HA3 -0.13 0.22 0.33 -0.51 4.01 3.92 2d7qA16 GLY 85 H -0.07 0.02 -0.47 -0.55 8.43 7.37 2d7qA16 GLY 85 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 2d7qA16 GLY 85 HA3 0.00 0.15 0.48 -0.51 4.01 4.14 2d7qA16 PRO 86 HA -0.02 0.06 0.35 -0.51 4.44 4.32 2d7qA16 PRO 86 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2d7qA16 PRO 86 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 2d7qA16 PRO 86 HG2 0.01 0.05 -0.01 -0.04 2.03 2.04 2d7qA16 PRO 86 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 2d7qA16 PRO 86 HD2 0.00 0.15 0.20 -0.04 3.68 3.99 2d7qA16 PRO 86 HD3 -0.01 0.10 0.11 -0.04 3.65 3.82 2d7qA16 GLN 87 H 0.02 -0.00 -0.57 -0.55 8.47 7.37 2d7qA16 GLN 87 HA 0.10 0.11 0.63 -0.75 4.36 4.44 2d7qA16 GLN 87 HB2 0.04 0.02 -0.03 -0.04 2.15 2.14 2d7qA16 GLN 87 HB3 0.06 0.06 0.05 -0.04 2.02 2.15 2d7qA16 GLN 87 HG2 0.04 0.01 -0.06 -0.04 2.40 2.36 2d7qA16 GLN 87 HG3 0.03 -0.07 -0.06 -0.04 2.39 2.25 2d7qA16 GLN 87 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2d7qA16 GLN 87 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2d7qA16 HIS 88 H 0.25 0.07 0.08 -0.55 8.41 8.26 2d7qA16 HIS 88 HA 0.03 0.10 0.46 -0.75 4.63 4.46 2d7qA16 HIS 88 HB2 -0.02 0.01 -0.02 -0.04 3.26 3.19 2d7qA16 HIS 88 HB3 -0.03 0.07 -0.13 -0.04 3.20 3.08 2d7qA16 HIS 88 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.87 2d7qA16 HIS 88 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.60 2d7qA16 ILE 89 H 0.09 0.38 0.27 -0.55 8.25 8.44 2d7qA16 ILE 89 HA 0.07 0.03 0.53 -0.75 4.18 4.06 2d7qA16 ILE 89 HB 0.07 0.21 0.09 -0.04 1.89 2.23 2d7qA16 ILE 89 HG12 0.15 0.21 0.06 -0.04 1.49 1.87 2d7qA16 ILE 89 HG13 0.16 -0.12 -0.21 -0.04 1.21 0.99 2d7qA16 ILE 89 HG23 0.09 -0.04 -0.07 -0.04 0.93 0.87 2d7qA16 ILE 89 HD13 0.16 0.04 -0.27 -0.04 0.88 0.77 2d7qA16 VAL 90 H 0.05 0.13 0.02 -0.55 8.24 7.88 2d7qA16 VAL 90 HA 0.01 -0.03 0.38 -0.75 4.13 3.74 2d7qA16 VAL 90 HB 0.03 -0.08 0.18 -0.04 2.12 2.21 2d7qA16 VAL 90 HG13 0.05 0.05 0.18 -0.04 0.97 1.21 2d7qA16 VAL 90 HG23 0.02 0.00 -0.05 -0.04 0.95 0.89 2d7qA16 GLY 91 H -0.05 0.12 0.18 -0.55 8.43 8.13 2d7qA16 GLY 91 HA2 -0.12 -0.06 0.42 -0.51 4.01 3.74 2d7qA16 GLY 91 HA3 -0.04 0.13 0.82 -0.51 4.01 4.41 2d7qA16 SER 92 H -0.13 0.48 -0.41 -0.55 8.46 7.85 2d7qA16 SER 92 HA -0.89 0.10 0.26 -0.75 4.49 3.21 2d7qA16 SER 92 HB2 0.08 0.20 0.15 -0.04 3.95 4.34 2d7qA16 SER 92 HB3 0.23 -0.13 0.10 -0.04 3.93 4.08 2d7qA16 PRO 93 HA 0.09 0.01 0.41 -0.51 4.44 4.45 2d7qA16 PRO 93 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2d7qA16 PRO 93 HB3 0.13 -0.04 0.04 -0.04 2.02 2.11 2d7qA16 PRO 93 HG2 -0.12 0.03 -0.06 -0.04 2.03 1.84 2d7qA16 PRO 93 HG3 -0.17 -0.01 0.02 -0.04 2.03 1.83 2d7qA16 PRO 93 HD2 -0.21 0.12 0.27 -0.04 3.68 3.82 2d7qA16 PRO 93 HD3 -0.45 0.02 0.17 -0.04 3.65 3.35 2d7qA16 PHE 94 H 0.12 0.50 0.27 -0.55 8.34 8.68 2d7qA16 PHE 94 HA -0.02 0.21 0.98 -0.75 4.62 5.03 2d7qA16 PHE 94 HB2 -0.12 -0.02 0.09 -0.04 3.15 3.07 2d7qA16 PHE 94 HB3 -0.09 0.08 -0.06 -0.04 3.06 2.94 2d7qA16 PHE 94 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.12 2d7qA16 PHE 94 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 2d7qA16 PHE 94 HZ 0.01 0.03 0.01 -0.04 7.32 7.32 2d7qA16 LYS 95 H 0.09 0.17 0.14 -0.55 8.42 8.26 2d7qA16 LYS 95 HA 0.05 0.08 0.73 -0.75 4.32 4.42 2d7qA16 LYS 95 HB2 0.01 -0.02 0.00 -0.04 1.87 1.83 2d7qA16 LYS 95 HB3 0.04 0.01 0.12 -0.04 1.79 1.92 2d7qA16 LYS 95 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 2d7qA16 LYS 95 HG3 0.04 0.03 -0.32 -0.04 1.46 1.17 2d7qA16 LYS 95 HD2 -0.00 -0.00 -0.09 -0.04 1.69 1.56 2d7qA16 LYS 95 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.51 2d7qA16 LYS 95 HE2 0.03 -0.07 -0.38 -0.04 2.99 2.53 2d7qA16 LYS 95 HE3 0.02 0.03 -0.23 -0.04 2.99 2.77 2d7qA16 ALA 96 H 0.08 0.32 0.14 -0.55 8.40 8.38 2d7qA16 ALA 96 HA 0.08 0.32 0.67 -0.75 4.34 4.65 2d7qA16 ALA 96 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 2d7qA16 LYS 97 H 0.08 0.50 -0.01 -0.55 8.42 8.44 2d7qA16 LYS 97 HA 0.09 0.14 0.81 -0.75 4.32 4.61 2d7qA16 LYS 97 HB2 0.04 -0.06 0.02 -0.04 1.87 1.84 2d7qA16 LYS 97 HB3 0.05 0.10 0.20 -0.04 1.79 2.10 2d7qA16 LYS 97 HG2 0.05 0.06 -0.36 -0.04 1.46 1.18 2d7qA16 LYS 97 HG3 0.04 -0.06 -0.10 -0.04 1.46 1.29 2d7qA16 LYS 97 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 2d7qA16 LYS 97 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2d7qA16 LYS 97 HE2 0.04 0.06 -0.04 -0.04 2.99 3.01 2d7qA16 LYS 97 HE3 0.04 -0.04 -0.15 -0.04 2.99 2.79 2d7qA16 VAL 98 H 0.18 0.69 0.41 -0.55 8.24 8.97 2d7qA16 VAL 98 HA 0.10 0.06 0.75 -0.75 4.13 4.28 2d7qA16 VAL 98 HB 0.27 -0.04 0.10 -0.04 2.12 2.41 2d7qA16 VAL 98 HG13 0.09 0.01 -0.51 -0.04 0.97 0.52 2d7qA16 VAL 98 HG23 0.17 0.00 -0.16 -0.04 0.95 0.92 2d7qA16 THR 99 H 0.06 0.46 0.16 -0.55 8.28 8.41 2d7qA16 THR 99 HA 0.05 0.18 0.94 -0.75 4.39 4.80 2d7qA16 THR 99 HB 0.04 0.04 -0.03 -0.04 4.32 4.32 2d7qA16 THR 99 HG23 0.03 0.03 0.09 -0.04 1.22 1.33 2d7qA16 GLY 100 H 0.03 0.15 0.14 -0.55 8.43 8.21 2d7qA16 GLY 100 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 2d7qA16 GLY 100 HA3 0.03 0.12 0.89 -0.51 4.01 4.54 2d7qA16 PRO 101 HA 0.02 0.01 0.47 -0.51 4.44 4.44 2d7qA16 PRO 101 HB2 0.02 0.13 -0.07 -0.04 2.28 2.31 2d7qA16 PRO 101 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2d7qA16 PRO 101 HG2 0.02 0.07 0.04 -0.04 2.03 2.12 2d7qA16 PRO 101 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2d7qA16 PRO 101 HD2 0.02 0.13 0.19 -0.04 3.68 3.97 2d7qA16 PRO 101 HD3 0.02 0.10 0.16 -0.04 3.65 3.89 2d7qA16 ARG 102 H 0.03 0.10 0.19 -0.55 8.46 8.23 2d7qA16 ARG 102 HA 0.05 -0.04 0.31 -0.75 4.34 3.90 2d7qA16 ARG 102 HB2 0.03 0.01 0.23 -0.04 1.90 2.12 2d7qA16 ARG 102 HB3 0.02 -0.01 0.18 -0.04 1.80 1.95 2d7qA16 ARG 102 HG2 0.04 0.13 0.04 -0.04 1.67 1.84 2d7qA16 ARG 102 HG3 0.04 -0.06 0.16 -0.04 1.67 1.77 2d7qA16 ARG 102 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 2d7qA16 ARG 102 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2d7qA16 LEU 103 H 0.04 0.08 -0.06 -0.55 8.37 7.89 2d7qA16 LEU 103 HA 0.02 0.20 0.73 -0.75 4.35 4.55 2d7qA16 LEU 103 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 2d7qA16 LEU 103 HB3 0.02 -0.04 0.22 -0.04 1.64 1.80 2d7qA16 LEU 103 HG 0.02 0.18 -0.18 -0.04 1.64 1.62 2d7qA16 LEU 103 HD13 0.02 -0.05 -0.27 -0.04 0.93 0.58 2d7qA16 LEU 103 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2d7qA16 SER 104 H 0.03 0.24 -0.51 -0.55 8.46 7.67 2d7qA16 SER 104 HA 0.03 0.14 0.85 -0.75 4.49 4.76 2d7qA16 SER 104 HB2 0.03 -0.04 0.07 -0.04 3.95 3.96 2d7qA16 SER 104 HB3 0.04 0.17 0.04 -0.04 3.93 4.14 2d7qA16 GLY 105 H 0.02 0.29 -0.04 -0.55 8.43 8.16 2d7qA16 GLY 105 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 2d7qA16 GLY 105 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 2d7qA16 SER 106 H 0.01 0.20 0.39 -0.55 8.46 8.51 2d7qA16 SER 106 HA 0.01 -0.03 0.34 -0.75 4.49 4.06 2d7qA16 SER 106 HB2 0.01 0.05 -0.09 -0.04 3.95 3.88 2d7qA16 SER 106 HB3 0.01 0.13 -0.09 -0.04 3.93 3.94 2d7qA16 GLY 107 H 0.01 0.02 -0.29 -0.55 8.43 7.62 2d7qA16 GLY 107 HA2 0.01 0.22 0.92 -0.51 4.01 4.64 2d7qA16 GLY 107 HA3 0.01 0.03 0.18 -0.51 4.01 3.71 2d7qA16 PRO 108 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2d7qA16 PRO 108 HB2 0.00 0.01 -0.05 -0.04 2.28 2.21 2d7qA16 PRO 108 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2d7qA16 PRO 108 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 2d7qA16 PRO 108 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2d7qA16 PRO 108 HD2 0.00 0.11 0.23 -0.04 3.68 3.98 2d7qA16 PRO 108 HD3 0.01 0.18 0.17 -0.04 3.65 3.96 2d7qA16 SER 109 H 0.00 0.27 0.19 -0.55 8.46 8.38 2d7qA16 SER 109 HA 0.00 0.12 0.58 -0.75 4.49 4.43 2d7qA16 SER 109 HB2 0.00 -0.10 0.10 -0.04 3.95 3.91 2d7qA16 SER 109 HB3 0.00 0.20 -0.25 -0.04 3.93 3.84 2d7qA16 SER 110 H 0.00 0.17 0.13 -0.55 8.46 8.22 2d7qA16 SER 110 HA 0.00 0.10 0.39 -0.75 4.49 4.24 2d7qA16 SER 110 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 2d7qA16 SER 110 HB3 0.00 0.02 0.12 -0.04 3.93 4.02 2d7qA16 GLY 111 H 0.00 -0.05 -0.47 -0.55 8.43 7.37 2d7qA16 GLY 111 HA2 0.00 0.03 0.10 -0.51 4.01 3.63 2d7qA16 GLY 111 HA3 0.00 0.15 0.14 -0.51 4.01 3.79