============================================================================= 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 6.306 -2.458 9.494 -99.200 -91.000 PHE 32 1.000 1.649 0.862 1.917 -99.200 -91.000 HIS 65 0.900 9.440 -5.068 -1.571 -99.200 -91.000 TYR 69 0.840 -1.860 6.252 0.371 -99.200 -91.000 TYR 77 0.840 -8.623 6.479 -0.943 -99.200 -91.000 TYR 83 0.840 7.198 -11.238 -0.919 -99.200 -91.000 HIS 88 0.900 -5.956 -9.901 -0.965 -99.200 -91.000 PHE 94 1.000 -2.550 -5.022 5.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7qA17 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2d7qA17 GLY 1 HA3 0.00 -0.09 0.21 -0.51 4.01 3.62 2d7qA17 SER 2 H 0.00 0.14 0.07 -0.55 8.46 8.12 2d7qA17 SER 2 HA 0.00 0.19 1.00 -0.75 4.49 4.92 2d7qA17 SER 2 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2d7qA17 SER 2 HB3 0.00 -0.00 -0.04 -0.04 3.93 3.85 2d7qA17 SER 3 H 0.00 0.25 0.16 -0.55 8.46 8.32 2d7qA17 SER 3 HA 0.00 0.19 0.90 -0.75 4.49 4.83 2d7qA17 SER 3 HB2 0.01 -0.02 0.09 -0.04 3.95 3.98 2d7qA17 SER 3 HB3 0.00 0.03 -0.16 -0.04 3.93 3.76 2d7qA17 GLY 4 H 0.01 0.24 0.21 -0.55 8.43 8.34 2d7qA17 GLY 4 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 2d7qA17 GLY 4 HA3 0.01 0.13 0.59 -0.51 4.01 4.23 2d7qA17 SER 5 H 0.01 0.25 0.17 -0.55 8.46 8.34 2d7qA17 SER 5 HA 0.01 0.07 0.72 -0.75 4.49 4.53 2d7qA17 SER 5 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 2d7qA17 SER 5 HB3 0.01 0.14 0.05 -0.04 3.93 4.09 2d7qA17 SER 6 H 0.01 0.11 0.16 -0.55 8.46 8.19 2d7qA17 SER 6 HA 0.01 0.19 0.85 -0.75 4.49 4.78 2d7qA17 SER 6 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 2d7qA17 SER 6 HB3 0.01 -0.07 0.12 -0.04 3.93 3.95 2d7qA17 GLY 7 H 0.01 0.04 0.10 -0.55 8.43 8.03 2d7qA17 GLY 7 HA2 0.01 -0.06 0.44 -0.51 4.01 3.89 2d7qA17 GLY 7 HA3 0.01 0.15 0.56 -0.51 4.01 4.22 2d7qA17 ALA 8 H 0.01 0.12 0.20 -0.55 8.40 8.18 2d7qA17 ALA 8 HA 0.03 0.25 0.94 -0.75 4.34 4.80 2d7qA17 ALA 8 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2d7qA17 GLY 9 H 0.06 0.18 0.13 -0.55 8.43 8.26 2d7qA17 GLY 9 HA2 0.05 -0.08 0.43 -0.51 4.01 3.90 2d7qA17 GLY 9 HA3 0.01 0.21 1.03 -0.51 4.01 4.75 2d7qA17 ASP 10 H 0.18 0.12 0.01 -0.55 8.40 8.16 2d7qA17 ASP 10 HA 0.07 0.26 0.93 -0.75 4.63 5.13 2d7qA17 ASP 10 HB2 0.07 0.02 0.17 -0.04 2.71 2.93 2d7qA17 ASP 10 HB3 0.05 -0.07 0.03 -0.04 2.70 2.67 2d7qA17 PRO 11 HA 0.15 0.08 0.37 -0.51 4.44 4.52 2d7qA17 PRO 11 HB2 0.07 -0.04 -0.05 -0.04 2.28 2.22 2d7qA17 PRO 11 HB3 0.11 0.29 0.06 -0.04 2.02 2.44 2d7qA17 PRO 11 HG2 0.05 -0.07 0.09 -0.04 2.03 2.06 2d7qA17 PRO 11 HG3 0.05 0.09 0.01 -0.04 2.03 2.13 2d7qA17 PRO 11 HD2 0.06 0.09 0.21 -0.04 3.68 4.01 2d7qA17 PRO 11 HD3 0.08 0.38 -0.11 -0.04 3.65 3.96 2d7qA17 GLY 12 H 0.05 0.19 -0.05 -0.55 8.43 8.07 2d7qA17 GLY 12 HA2 0.04 0.04 0.41 -0.51 4.01 3.98 2d7qA17 GLY 12 HA3 0.03 0.05 0.29 -0.51 4.01 3.87 2d7qA17 LEU 13 H 0.03 0.12 -0.74 -0.55 8.37 7.23 2d7qA17 LEU 13 HA 0.02 0.15 0.61 -0.75 4.35 4.37 2d7qA17 LEU 13 HB2 0.01 0.08 -0.11 -0.04 1.64 1.58 2d7qA17 LEU 13 HB3 0.01 -0.08 -0.03 -0.04 1.64 1.50 2d7qA17 LEU 13 HG 0.03 -0.09 -0.13 -0.04 1.64 1.41 2d7qA17 LEU 13 HD13 0.02 0.03 -0.09 -0.04 0.93 0.85 2d7qA17 LEU 13 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 2d7qA17 VAL 14 H 0.01 0.54 -0.51 -0.55 8.24 7.73 2d7qA17 VAL 14 HA -0.09 0.26 1.05 -0.75 4.13 4.60 2d7qA17 VAL 14 HB -0.02 0.07 0.15 -0.04 2.12 2.27 2d7qA17 VAL 14 HG13 -0.16 -0.02 -0.25 -0.04 0.97 0.51 2d7qA17 VAL 14 HG23 -0.48 0.03 -0.14 -0.04 0.95 0.33 2d7qA17 SER 15 H -0.02 0.47 0.26 -0.55 8.46 8.62 2d7qA17 SER 15 HA 0.12 0.24 0.76 -0.75 4.49 4.86 2d7qA17 SER 15 HB2 0.15 0.01 0.08 -0.04 3.95 4.15 2d7qA17 SER 15 HB3 0.10 0.12 -0.11 -0.04 3.93 3.99 2d7qA17 ALA 16 H 0.07 0.29 0.18 -0.55 8.40 8.39 2d7qA17 ALA 16 HA -0.31 0.15 1.17 -0.75 4.34 4.59 2d7qA17 ALA 16 HB3 -0.38 -0.00 -0.06 -0.04 1.41 0.93 2d7qA17 TYR 17 H -0.53 0.84 0.42 -0.55 8.29 8.47 2d7qA17 TYR 17 HA -0.10 0.15 0.78 -0.75 4.56 4.63 2d7qA17 TYR 17 HB2 -0.00 -0.02 0.05 -0.04 3.06 3.05 2d7qA17 TYR 17 HB3 -0.01 0.11 -0.07 -0.04 2.98 2.97 2d7qA17 TYR 17 HD2 0.01 0.01 -0.21 -0.04 7.15 6.92 2d7qA17 TYR 17 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2d7qA17 GLY 18 H 0.11 0.27 0.22 -0.55 8.43 8.48 2d7qA17 GLY 18 HA2 0.14 0.11 0.43 -0.51 4.01 4.18 2d7qA17 GLY 18 HA3 0.16 0.05 0.85 -0.51 4.01 4.55 2d7qA17 PRO 19 HA 0.05 0.13 0.50 -0.51 4.44 4.61 2d7qA17 PRO 19 HB2 0.02 0.10 0.04 -0.04 2.28 2.40 2d7qA17 PRO 19 HB3 0.03 0.03 0.16 -0.04 2.02 2.19 2d7qA17 PRO 19 HG2 0.02 0.08 0.16 -0.04 2.03 2.24 2d7qA17 PRO 19 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 2d7qA17 PRO 19 HD2 0.08 0.16 0.35 -0.04 3.68 4.23 2d7qA17 PRO 19 HD3 0.06 0.12 0.23 -0.04 3.65 4.02 2d7qA17 GLY 20 H 0.12 0.27 -0.17 -0.55 8.43 8.10 2d7qA17 GLY 20 HA2 0.11 0.10 0.31 -0.51 4.01 4.02 2d7qA17 GLY 20 HA3 0.27 0.07 -0.07 -0.51 4.01 3.77 2d7qA17 LEU 21 H 0.04 0.05 -0.34 -0.55 8.37 7.57 2d7qA17 LEU 21 HA -0.19 0.09 0.26 -0.75 4.35 3.76 2d7qA17 LEU 21 HB2 -0.20 0.05 -0.02 -0.04 1.64 1.42 2d7qA17 LEU 21 HB3 -0.42 0.03 -0.10 -0.04 1.64 1.11 2d7qA17 LEU 21 HG -0.52 -0.12 -0.20 -0.04 1.64 0.77 2d7qA17 LEU 21 HD13 -0.37 0.00 -0.38 -0.04 0.93 0.15 2d7qA17 LEU 21 HD23 -1.52 0.01 -0.18 -0.04 0.89 -0.84 2d7qA17 GLU 22 H 0.02 0.19 -0.18 -0.55 8.60 8.09 2d7qA17 GLU 22 HA 0.06 0.18 0.60 -0.75 4.29 4.38 2d7qA17 GLU 22 HB2 0.05 0.03 0.15 -0.04 2.09 2.27 2d7qA17 GLU 22 HB3 0.05 -0.00 0.09 -0.04 1.99 2.08 2d7qA17 GLU 22 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 2d7qA17 GLU 22 HG3 0.05 -0.05 0.06 -0.04 2.34 2.36 2d7qA17 GLY 23 H 0.08 0.08 -0.55 -0.55 8.43 7.50 2d7qA17 GLY 23 HA2 0.13 -0.02 0.09 -0.51 4.01 3.69 2d7qA17 GLY 23 HA3 0.09 0.23 0.71 -0.51 4.01 4.53 2d7qA17 GLY 24 H 0.09 0.04 -0.08 -0.55 8.43 7.93 2d7qA17 GLY 24 HA2 0.03 0.13 0.61 -0.51 4.01 4.27 2d7qA17 GLY 24 HA3 0.02 -0.02 0.38 -0.51 4.01 3.89 2d7qA17 THR 25 H 0.01 0.23 0.17 -0.55 8.28 8.14 2d7qA17 THR 25 HA 0.04 0.30 1.07 -0.75 4.39 5.05 2d7qA17 THR 25 HB 0.01 -0.03 0.02 -0.04 4.32 4.27 2d7qA17 THR 25 HG23 0.02 0.10 0.05 -0.04 1.22 1.34 2d7qA17 THR 26 H 0.04 0.50 0.26 -0.55 8.28 8.53 2d7qA17 THR 26 HA 0.05 -0.03 0.31 -0.75 4.39 3.97 2d7qA17 THR 26 HB 0.05 -0.00 -0.32 -0.04 4.32 4.01 2d7qA17 THR 26 HG23 0.08 -0.03 -0.64 -0.04 1.22 0.59 2d7qA17 GLY 27 H 0.03 0.31 0.05 -0.55 8.43 8.28 2d7qA17 GLY 27 HA2 0.01 0.11 0.32 -0.51 4.01 3.93 2d7qA17 GLY 27 HA3 0.01 0.04 0.39 -0.51 4.01 3.95 2d7qA17 VAL 28 H -0.01 0.18 -0.37 -0.55 8.24 7.49 2d7qA17 VAL 28 HA -0.03 0.11 0.89 -0.75 4.13 4.35 2d7qA17 VAL 28 HB -0.02 0.03 -0.08 -0.04 2.12 2.01 2d7qA17 VAL 28 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 2d7qA17 VAL 28 HG23 -0.00 0.02 -0.30 -0.04 0.95 0.63 2d7qA17 SER 29 H -0.05 0.12 0.06 -0.55 8.46 8.05 2d7qA17 SER 29 HA -0.14 0.12 0.38 -0.75 4.49 4.10 2d7qA17 SER 29 HB2 -0.09 -0.03 -0.02 -0.04 3.95 3.77 2d7qA17 SER 29 HB3 -0.06 0.01 0.09 -0.04 3.93 3.93 2d7qA17 SER 30 H -0.42 0.79 0.44 -0.55 8.46 8.72 2d7qA17 SER 30 HA -0.21 0.08 0.96 -0.75 4.49 4.57 2d7qA17 SER 30 HB2 -1.13 -0.04 0.11 -0.04 3.95 2.85 2d7qA17 SER 30 HB3 -0.24 -0.06 -0.02 -0.04 3.93 3.56 2d7qA17 GLU 31 H -0.12 0.18 0.17 -0.55 8.60 8.28 2d7qA17 GLU 31 HA -0.15 0.35 1.08 -0.75 4.29 4.82 2d7qA17 GLU 31 HB2 -0.21 0.07 0.01 -0.04 2.09 1.91 2d7qA17 GLU 31 HB3 -0.16 -0.08 -0.10 -0.04 1.99 1.61 2d7qA17 GLU 31 HG2 -0.07 -0.02 -0.28 -0.04 2.34 1.94 2d7qA17 GLU 31 HG3 -0.09 0.01 -0.12 -0.04 2.34 2.10 2d7qA17 PHE 32 H -0.51 0.39 0.31 -0.55 8.34 7.98 2d7qA17 PHE 32 HA -0.03 0.07 0.73 -0.75 4.62 4.64 2d7qA17 PHE 32 HB2 -0.11 0.14 -0.11 -0.04 3.15 3.03 2d7qA17 PHE 32 HB3 -0.02 -0.18 -0.20 -0.04 3.06 2.61 2d7qA17 PHE 32 HD2 -0.00 0.01 -0.45 -0.04 7.28 6.80 2d7qA17 PHE 32 HE2 0.07 0.03 -0.23 -0.04 7.38 7.21 2d7qA17 PHE 32 HZ 0.02 0.00 -0.20 -0.04 7.32 7.10 2d7qA17 ILE 33 H 0.04 0.69 0.43 -0.55 8.25 8.87 2d7qA17 ILE 33 HA -0.11 0.25 1.06 -0.75 4.18 4.63 2d7qA17 ILE 33 HB -0.10 0.07 0.14 -0.04 1.89 1.95 2d7qA17 ILE 33 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.32 2d7qA17 ILE 33 HG13 0.04 -0.04 -0.14 -0.04 1.21 1.03 2d7qA17 ILE 33 HG23 -0.15 -0.04 -0.21 -0.04 0.93 0.49 2d7qA17 ILE 33 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.90 2d7qA17 VAL 34 H -0.10 0.50 0.28 -0.55 8.24 8.36 2d7qA17 VAL 34 HA -0.23 0.19 1.16 -0.75 4.13 4.49 2d7qA17 VAL 34 HB 0.09 -0.10 0.19 -0.04 2.12 2.26 2d7qA17 VAL 34 HG13 0.01 0.04 -0.27 -0.04 0.97 0.70 2d7qA17 VAL 34 HG23 0.13 0.02 -0.23 -0.04 0.95 0.83 2d7qA17 ASN 35 H -0.26 0.38 0.23 -0.55 8.53 8.34 2d7qA17 ASN 35 HA -0.02 0.37 0.69 -0.75 4.76 5.04 2d7qA17 ASN 35 HB2 0.23 -0.01 0.13 -0.04 2.88 3.20 2d7qA17 ASN 35 HB3 0.10 0.05 0.22 -0.04 2.79 3.12 2d7qA17 ASN 35 HD21 0.08 0.07 0.10 -0.04 7.03 7.24 2d7qA17 ASN 35 HD22 0.04 -0.04 0.04 -0.04 7.74 7.73 2d7qA17 THR 36 H -0.07 0.39 0.50 -0.55 8.28 8.55 2d7qA17 THR 36 HA -0.22 0.23 0.93 -0.75 4.39 4.58 2d7qA17 THR 36 HB -0.38 -0.03 0.08 -0.04 4.32 3.94 2d7qA17 THR 36 HG23 -0.20 0.01 -0.26 -0.04 1.22 0.73 2d7qA17 LEU 37 H -0.04 0.14 0.02 -0.55 8.37 7.94 2d7qA17 LEU 37 HA -0.02 0.17 0.56 -0.75 4.35 4.31 2d7qA17 LEU 37 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 2d7qA17 LEU 37 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 2d7qA17 LEU 37 HG -0.02 0.03 -0.00 -0.04 1.64 1.60 2d7qA17 LEU 37 HD13 0.01 -0.00 0.10 -0.04 0.93 0.99 2d7qA17 LEU 37 HD23 -0.03 0.04 -0.11 -0.04 0.89 0.75 2d7qA17 ASN 38 H -0.01 0.08 -0.04 -0.55 8.53 8.00 2d7qA17 ASN 38 HA 0.01 0.06 0.36 -0.75 4.76 4.43 2d7qA17 ASN 38 HB2 -0.01 0.23 0.15 -0.04 2.88 3.22 2d7qA17 ASN 38 HB3 0.01 -0.00 0.01 -0.04 2.79 2.76 2d7qA17 ASN 38 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2d7qA17 ASN 38 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 2d7qA17 ALA 39 H -0.05 0.06 -0.43 -0.55 8.40 7.44 2d7qA17 ALA 39 HA 0.04 0.02 0.36 -0.75 4.34 4.00 2d7qA17 ALA 39 HB3 -0.00 0.03 -0.10 -0.04 1.41 1.30 2d7qA17 GLY 40 H 0.03 0.27 -0.33 -0.55 8.43 7.85 2d7qA17 GLY 40 HA2 0.04 0.07 0.34 -0.51 4.01 3.95 2d7qA17 GLY 40 HA3 0.06 0.16 0.90 -0.51 4.01 4.61 2d7qA17 SER 41 H 0.11 0.30 -0.05 -0.55 8.46 8.27 2d7qA17 SER 41 HA 0.14 0.17 0.77 -0.75 4.49 4.81 2d7qA17 SER 41 HB2 0.05 -0.01 0.06 -0.04 3.95 4.00 2d7qA17 SER 41 HB3 0.05 0.06 -0.18 -0.04 3.93 3.82 2d7qA17 GLY 42 H 0.07 0.32 0.17 -0.55 8.43 8.44 2d7qA17 GLY 42 HA2 -0.13 0.05 0.31 -0.51 4.01 3.73 2d7qA17 GLY 42 HA3 -0.37 0.05 0.41 -0.51 4.01 3.59 2d7qA17 ALA 43 H -0.38 0.08 0.18 -0.55 8.40 7.73 2d7qA17 ALA 43 HA -0.18 0.19 0.87 -0.75 4.34 4.47 2d7qA17 ALA 43 HB3 -0.14 0.02 0.03 -0.04 1.41 1.28 2d7qA17 LEU 44 H -0.15 0.19 0.19 -0.55 8.37 8.06 2d7qA17 LEU 44 HA -0.00 0.36 1.02 -0.75 4.35 4.97 2d7qA17 LEU 44 HB2 0.15 0.02 -0.07 -0.04 1.64 1.70 2d7qA17 LEU 44 HB3 -0.28 -0.02 0.08 -0.04 1.64 1.38 2d7qA17 LEU 44 HG -0.04 -0.04 -0.35 -0.04 1.64 1.17 2d7qA17 LEU 44 HD13 0.14 0.06 -0.06 -0.04 0.93 1.04 2d7qA17 LEU 44 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 2d7qA17 SER 45 H 0.01 0.47 0.17 -0.55 8.46 8.57 2d7qA17 SER 45 HA -0.03 0.16 0.91 -0.75 4.49 4.78 2d7qA17 SER 45 HB2 -0.04 -0.04 0.01 -0.04 3.95 3.84 2d7qA17 SER 45 HB3 -0.03 0.04 -0.08 -0.04 3.93 3.83 2d7qA17 VAL 46 H 0.01 0.18 0.07 -0.55 8.24 7.95 2d7qA17 VAL 46 HA 0.07 0.36 1.04 -0.75 4.13 4.84 2d7qA17 VAL 46 HB 0.06 -0.04 0.02 -0.04 2.12 2.12 2d7qA17 VAL 46 HG13 0.25 0.01 -0.20 -0.04 0.97 0.99 2d7qA17 VAL 46 HG23 0.10 -0.03 -0.22 -0.04 0.95 0.77 2d7qA17 THR 47 H 0.07 0.50 0.26 -0.55 8.28 8.55 2d7qA17 THR 47 HA 0.04 0.11 0.65 -0.75 4.39 4.43 2d7qA17 THR 47 HB 0.03 0.01 0.08 -0.04 4.32 4.40 2d7qA17 THR 47 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.93 2d7qA17 ILE 48 H 0.02 0.21 0.19 -0.55 8.25 8.12 2d7qA17 ILE 48 HA 0.01 0.35 0.90 -0.75 4.18 4.69 2d7qA17 ILE 48 HB -0.04 -0.02 -0.02 -0.04 1.89 1.77 2d7qA17 ILE 48 HG12 -0.16 0.08 -0.21 -0.04 1.49 1.15 2d7qA17 ILE 48 HG13 -0.01 -0.09 -0.74 -0.04 1.21 0.33 2d7qA17 ILE 48 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.59 2d7qA17 ILE 48 HD13 -0.26 -0.00 -0.24 -0.04 0.88 0.33 2d7qA17 ASP 49 H 0.06 0.34 0.04 -0.55 8.40 8.29 2d7qA17 ASP 49 HA 0.04 0.10 0.83 -0.75 4.63 4.84 2d7qA17 ASP 49 HB2 0.02 0.01 -0.16 -0.04 2.71 2.55 2d7qA17 ASP 49 HB3 0.00 -0.05 0.19 -0.04 2.70 2.81 2d7qA17 GLY 50 H 0.04 0.18 0.06 -0.55 8.43 8.17 2d7qA17 GLY 50 HA2 -0.30 0.34 0.83 -0.51 4.01 4.37 2d7qA17 GLY 50 HA3 -0.75 0.01 0.27 -0.51 4.01 3.03 2d7qA17 PRO 51 HA -0.08 0.10 0.40 -0.51 4.44 4.35 2d7qA17 PRO 51 HB2 -0.05 0.03 -0.02 -0.04 2.28 2.19 2d7qA17 PRO 51 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 2d7qA17 PRO 51 HG2 -0.13 0.02 -0.15 -0.04 2.03 1.72 2d7qA17 PRO 51 HG3 -0.20 0.09 -0.14 -0.04 2.03 1.74 2d7qA17 PRO 51 HD2 -1.32 0.10 0.05 -0.04 3.68 2.48 2d7qA17 PRO 51 HD3 -0.48 0.15 0.09 -0.04 3.65 3.36 2d7qA17 SER 52 H 0.01 0.10 -0.53 -0.55 8.46 7.49 2d7qA17 SER 52 HA 0.05 0.12 0.55 -0.75 4.49 4.45 2d7qA17 SER 52 HB2 0.07 0.04 -0.39 -0.04 3.95 3.63 2d7qA17 SER 52 HB3 0.15 -0.09 -0.14 -0.04 3.93 3.81 2d7qA17 LYS 53 H 0.06 0.13 0.08 -0.55 8.42 8.13 2d7qA17 LYS 53 HA 0.07 0.03 0.38 -0.75 4.32 4.05 2d7qA17 LYS 53 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 2d7qA17 LYS 53 HB3 0.04 -0.02 0.10 -0.04 1.79 1.87 2d7qA17 LYS 53 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 2d7qA17 LYS 53 HG3 0.03 0.03 -0.36 -0.04 1.46 1.12 2d7qA17 LYS 53 HD2 0.03 -0.02 0.07 -0.04 1.69 1.73 2d7qA17 LYS 53 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2d7qA17 LYS 53 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2d7qA17 LYS 53 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2d7qA17 VAL 54 H 0.05 0.16 0.15 -0.55 8.24 8.05 2d7qA17 VAL 54 HA 0.02 0.23 0.94 -0.75 4.13 4.58 2d7qA17 VAL 54 HB -0.07 0.01 -0.19 -0.04 2.12 1.83 2d7qA17 VAL 54 HG13 -0.20 0.02 -0.18 -0.04 0.97 0.57 2d7qA17 VAL 54 HG23 -0.13 -0.01 -0.06 -0.04 0.95 0.71 2d7qA17 GLN 55 H 0.04 0.25 0.12 -0.55 8.47 8.33 2d7qA17 GLN 55 HA 0.03 0.06 0.56 -0.75 4.36 4.26 2d7qA17 GLN 55 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 2d7qA17 GLN 55 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 2d7qA17 GLN 55 HG2 0.02 0.00 0.03 -0.04 2.40 2.41 2d7qA17 GLN 55 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 2d7qA17 GLN 55 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2d7qA17 GLN 55 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.55 2d7qA17 LEU 56 H 0.03 0.18 0.27 -0.55 8.37 8.31 2d7qA17 LEU 56 HA 0.09 0.40 1.08 -0.75 4.35 5.17 2d7qA17 LEU 56 HB2 0.09 -0.01 -0.14 -0.04 1.64 1.54 2d7qA17 LEU 56 HB3 0.06 0.01 -0.13 -0.04 1.64 1.53 2d7qA17 LEU 56 HG 0.03 -0.03 -0.29 -0.04 1.64 1.31 2d7qA17 LEU 56 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 2d7qA17 LEU 56 HD23 0.02 -0.01 0.08 -0.04 0.89 0.94 2d7qA17 ASP 57 H 0.01 0.67 0.30 -0.55 8.40 8.83 2d7qA17 ASP 57 HA -0.00 0.14 0.97 -0.75 4.63 4.98 2d7qA17 ASP 57 HB2 -0.01 0.02 -0.11 -0.04 2.71 2.57 2d7qA17 ASP 57 HB3 -0.02 -0.07 0.08 -0.04 2.70 2.64 2d7qA17 CYS 58 H -0.01 0.15 0.16 -0.55 8.50 8.26 2d7qA17 CYS 58 HA -0.04 0.08 0.72 -0.75 4.58 4.59 2d7qA17 CYS 58 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.01 2d7qA17 CYS 58 HB3 -0.00 -0.01 0.13 -0.04 2.97 3.05 2d7qA17 ARG 59 H -0.03 0.60 0.48 -0.55 8.46 8.96 2d7qA17 ARG 59 HA -0.01 0.16 0.86 -0.75 4.34 4.59 2d7qA17 ARG 59 HB2 -0.06 0.08 -0.03 -0.04 1.90 1.85 2d7qA17 ARG 59 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.79 2d7qA17 ARG 59 HG2 -0.03 0.15 -0.31 -0.04 1.67 1.44 2d7qA17 ARG 59 HG3 -0.04 -0.04 -0.12 -0.04 1.67 1.43 2d7qA17 ARG 59 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.17 2d7qA17 ARG 59 HD3 -0.02 -0.05 0.13 -0.04 3.22 3.24 2d7qA17 GLU 60 H -0.02 0.18 0.19 -0.55 8.60 8.42 2d7qA17 GLU 60 HA -0.02 0.19 1.06 -0.75 4.29 4.78 2d7qA17 GLU 60 HB2 -0.03 0.06 0.07 -0.04 2.09 2.16 2d7qA17 GLU 60 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 2d7qA17 GLU 60 HG2 -0.01 -0.04 0.14 -0.04 2.34 2.39 2d7qA17 GLU 60 HG3 -0.02 -0.00 -0.10 -0.04 2.34 2.17 2d7qA17 CYS 61 H -0.09 0.38 0.15 -0.55 8.50 8.39 2d7qA17 CYS 61 HA -0.04 0.27 0.82 -0.75 4.58 4.87 2d7qA17 CYS 61 HB2 -0.03 -0.03 -0.02 -0.04 2.97 2.85 2d7qA17 CYS 61 HB3 -0.04 0.11 -0.22 -0.04 2.97 2.78 2d7qA17 PRO 62 HA -0.03 0.15 0.42 -0.51 4.44 4.47 2d7qA17 PRO 62 HB2 -0.01 0.06 0.04 -0.04 2.28 2.33 2d7qA17 PRO 62 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 2d7qA17 PRO 62 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 2d7qA17 PRO 62 HG3 -0.01 0.07 0.05 -0.04 2.03 2.11 2d7qA17 PRO 62 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 2d7qA17 PRO 62 HD3 -0.02 0.20 0.16 -0.04 3.65 3.95 2d7qA17 GLU 63 H -0.03 -0.02 -0.59 -0.55 8.60 7.42 2d7qA17 GLU 63 HA 0.01 0.22 0.74 -0.75 4.29 4.51 2d7qA17 GLU 63 HB2 0.02 -0.05 -0.10 -0.04 2.09 1.93 2d7qA17 GLU 63 HB3 0.12 -0.00 -0.00 -0.04 1.99 2.06 2d7qA17 GLU 63 HG2 0.05 0.07 -0.15 -0.04 2.34 2.27 2d7qA17 GLU 63 HG3 0.04 -0.02 -0.08 -0.04 2.34 2.24 2d7qA17 GLY 64 H -0.09 0.22 -0.34 -0.55 8.43 7.67 2d7qA17 GLY 64 HA2 -0.20 0.05 0.32 -0.51 4.01 3.67 2d7qA17 GLY 64 HA3 -0.11 0.30 0.96 -0.51 4.01 4.64 2d7qA17 HIS 65 H -0.03 0.37 0.23 -0.55 8.41 8.43 2d7qA17 HIS 65 HA -0.03 0.17 0.94 -0.75 4.63 4.95 2d7qA17 HIS 65 HB2 -0.00 -0.03 0.05 -0.04 3.26 3.24 2d7qA17 HIS 65 HB3 -0.01 0.03 0.02 -0.04 3.20 3.20 2d7qA17 HIS 65 HD2 0.01 0.05 0.14 -0.04 6.97 7.13 2d7qA17 HIS 65 HE1 0.18 0.02 -0.05 -0.04 7.75 7.86 2d7qA17 VAL 66 H 0.01 0.43 0.14 -0.55 8.24 8.27 2d7qA17 VAL 66 HA -0.20 0.39 1.09 -0.75 4.13 4.66 2d7qA17 VAL 66 HB -0.08 -0.10 -0.20 -0.04 2.12 1.70 2d7qA17 VAL 66 HG13 -0.06 0.02 -0.26 -0.04 0.97 0.62 2d7qA17 VAL 66 HG23 -0.14 0.03 -0.08 -0.04 0.95 0.72 2d7qA17 VAL 67 H -0.58 0.36 0.26 -0.55 8.24 7.73 2d7qA17 VAL 67 HA -0.16 0.35 1.05 -0.75 4.13 4.62 2d7qA17 VAL 67 HB -0.57 -0.03 -0.05 -0.04 2.12 1.44 2d7qA17 VAL 67 HG13 -0.02 0.03 -0.26 -0.04 0.97 0.67 2d7qA17 VAL 67 HG23 -0.09 -0.01 -0.37 -0.04 0.95 0.43 2d7qA17 THR 68 H -0.09 0.63 0.31 -0.55 8.28 8.57 2d7qA17 THR 68 HA -0.15 0.17 0.94 -0.75 4.39 4.59 2d7qA17 THR 68 HB -0.06 0.00 0.06 -0.04 4.32 4.28 2d7qA17 THR 68 HG23 -0.11 0.01 -0.12 -0.04 1.22 0.97 2d7qA17 TYR 69 H -0.29 0.55 0.25 -0.55 8.29 8.26 2d7qA17 TYR 69 HA -0.03 0.44 0.87 -0.75 4.56 5.08 2d7qA17 TYR 69 HB2 -0.03 -0.05 -0.22 -0.04 3.06 2.72 2d7qA17 TYR 69 HB3 0.00 -0.08 -0.34 -0.04 2.98 2.52 2d7qA17 TYR 69 HD2 0.02 -0.08 -0.38 -0.04 7.15 6.66 2d7qA17 TYR 69 HE2 0.02 -0.07 -0.22 -0.04 6.85 6.54 2d7qA17 THR 70 H 0.18 0.27 0.05 -0.55 8.28 8.23 2d7qA17 THR 70 HA -0.04 0.24 0.75 -0.75 4.39 4.60 2d7qA17 THR 70 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 2d7qA17 THR 70 HG23 -0.00 0.04 -0.26 -0.04 1.22 0.96 2d7qA17 PRO 71 HA -0.18 0.04 0.40 -0.51 4.44 4.19 2d7qA17 PRO 71 HB2 0.05 0.01 -0.16 -0.04 2.28 2.14 2d7qA17 PRO 71 HB3 -0.17 0.07 0.00 -0.04 2.02 1.88 2d7qA17 PRO 71 HG2 0.03 -0.32 0.24 -0.04 2.03 1.94 2d7qA17 PRO 71 HG3 0.05 0.23 0.06 -0.04 2.03 2.32 2d7qA17 PRO 71 HD2 -0.02 0.07 0.14 -0.04 3.68 3.82 2d7qA17 PRO 71 HD3 0.07 0.19 0.05 -0.04 3.65 3.92 2d7qA17 MET 72 H 0.10 0.11 0.11 -0.55 8.47 8.24 2d7qA17 MET 72 HA 0.05 0.32 0.66 -0.75 4.52 4.80 2d7qA17 MET 72 HB2 0.10 0.00 -0.01 -0.04 2.15 2.20 2d7qA17 MET 72 HB3 0.06 -0.07 -0.04 -0.04 2.03 1.93 2d7qA17 MET 72 HG2 0.04 -0.01 0.01 -0.04 2.63 2.63 2d7qA17 MET 72 HG3 0.04 0.07 -0.13 -0.04 2.56 2.50 2d7qA17 MET 72 HE3 0.03 -0.04 0.04 -0.04 2.10 2.09 2d7qA17 ALA 73 H 0.23 0.05 0.02 -0.55 8.40 8.16 2d7qA17 ALA 73 HA 0.08 0.14 0.67 -0.75 4.34 4.48 2d7qA17 ALA 73 HB3 0.07 0.03 -0.13 -0.04 1.41 1.34 2d7qA17 PRO 74 HA 0.12 0.09 0.30 -0.51 4.44 4.44 2d7qA17 PRO 74 HB2 0.04 0.00 0.07 -0.04 2.28 2.36 2d7qA17 PRO 74 HB3 0.06 0.08 0.01 -0.04 2.02 2.13 2d7qA17 PRO 74 HG2 0.03 -0.02 0.17 -0.04 2.03 2.17 2d7qA17 PRO 74 HG3 0.03 0.12 0.16 -0.04 2.03 2.31 2d7qA17 PRO 74 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 2d7qA17 PRO 74 HD3 0.06 0.12 -0.06 -0.04 3.65 3.73 2d7qA17 GLY 75 H 0.14 0.28 0.33 -0.55 8.43 8.63 2d7qA17 GLY 75 HA2 -0.02 0.07 0.39 -0.51 4.01 3.93 2d7qA17 GLY 75 HA3 -0.12 0.01 0.40 -0.51 4.01 3.79 2d7qA17 ASN 76 H -0.15 0.16 0.16 -0.55 8.53 8.15 2d7qA17 ASN 76 HA 0.03 0.37 1.03 -0.75 4.76 5.43 2d7qA17 ASN 76 HB2 -0.06 -0.02 0.17 -0.04 2.88 2.93 2d7qA17 ASN 76 HB3 -0.01 0.01 -0.05 -0.04 2.79 2.69 2d7qA17 ASN 76 HD21 0.02 0.06 -0.17 -0.04 7.03 6.90 2d7qA17 ASN 76 HD22 0.01 0.01 -0.12 -0.04 7.74 7.60 2d7qA17 TYR 77 H 0.20 0.74 0.28 -0.55 8.29 8.96 2d7qA17 TYR 77 HA -0.03 0.27 0.80 -0.75 4.56 4.85 2d7qA17 TYR 77 HB2 -0.08 0.08 0.14 -0.04 3.06 3.16 2d7qA17 TYR 77 HB3 -0.12 -0.07 -0.15 -0.04 2.98 2.59 2d7qA17 TYR 77 HD2 -0.03 0.06 -0.12 -0.04 7.15 7.02 2d7qA17 TYR 77 HE2 0.01 0.23 -0.01 -0.04 6.85 7.04 2d7qA17 LEU 78 H 0.01 0.76 0.35 -0.55 8.37 8.95 2d7qA17 LEU 78 HA 0.03 0.17 0.61 -0.75 4.35 4.41 2d7qA17 LEU 78 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 2d7qA17 LEU 78 HB3 0.01 -0.09 0.19 -0.04 1.64 1.71 2d7qA17 LEU 78 HG -0.01 -0.03 -0.04 -0.04 1.64 1.51 2d7qA17 LEU 78 HD13 0.02 0.01 -0.33 -0.04 0.93 0.59 2d7qA17 LEU 78 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 2d7qA17 ILE 79 H 0.05 0.65 0.35 -0.55 8.25 8.76 2d7qA17 ILE 79 HA 0.02 0.30 0.98 -0.75 4.18 4.73 2d7qA17 ILE 79 HB -0.04 -0.03 0.16 -0.04 1.89 1.94 2d7qA17 ILE 79 HG12 -0.12 -0.05 -0.14 -0.04 1.49 1.14 2d7qA17 ILE 79 HG13 -0.05 0.08 -0.21 -0.04 1.21 0.99 2d7qA17 ILE 79 HG23 -0.20 -0.00 -0.17 -0.04 0.93 0.51 2d7qA17 ILE 79 HD13 -0.15 -0.01 -0.15 -0.04 0.88 0.53 2d7qA17 ALA 80 H 0.07 0.35 0.10 -0.55 8.40 8.37 2d7qA17 ALA 80 HA 0.25 -0.00 0.68 -0.75 4.34 4.51 2d7qA17 ALA 80 HB3 0.14 0.00 -0.02 -0.04 1.41 1.50 2d7qA17 ILE 81 H 0.24 0.15 0.22 -0.55 8.25 8.30 2d7qA17 ILE 81 HA 0.06 0.47 1.06 -0.75 4.18 5.02 2d7qA17 ILE 81 HB 0.21 -0.03 0.04 -0.04 1.89 2.07 2d7qA17 ILE 81 HG12 0.09 -0.01 -0.19 -0.04 1.49 1.34 2d7qA17 ILE 81 HG13 0.10 -0.04 -0.74 -0.04 1.21 0.48 2d7qA17 ILE 81 HG23 0.10 -0.00 -0.16 -0.04 0.93 0.82 2d7qA17 ILE 81 HD13 -0.15 0.00 -0.16 -0.04 0.88 0.53 2d7qA17 LYS 82 H 0.02 0.37 0.27 -0.55 8.42 8.53 2d7qA17 LYS 82 HA 0.02 0.12 0.97 -0.75 4.32 4.68 2d7qA17 LYS 82 HB2 -0.06 -0.09 -0.02 -0.04 1.87 1.66 2d7qA17 LYS 82 HB3 -0.05 0.22 0.07 -0.04 1.79 1.98 2d7qA17 LYS 82 HG2 -0.28 0.10 -0.35 -0.04 1.46 0.89 2d7qA17 LYS 82 HG3 -0.28 -0.13 -0.47 -0.04 1.46 0.54 2d7qA17 LYS 82 HD2 -0.14 -0.08 -0.18 -0.04 1.69 1.25 2d7qA17 LYS 82 HD3 -0.13 0.15 -0.35 -0.04 1.68 1.31 2d7qA17 LYS 82 HE2 -0.70 -0.09 -0.25 -0.04 2.99 1.90 2d7qA17 LYS 82 HE3 -0.17 -0.02 -0.14 -0.04 2.99 2.61 2d7qA17 TYR 83 H 0.09 0.35 0.12 -0.55 8.29 8.29 2d7qA17 TYR 83 HA -0.01 0.39 0.72 -0.75 4.56 4.89 2d7qA17 TYR 83 HB2 0.02 0.03 -0.39 -0.04 3.06 2.68 2d7qA17 TYR 83 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.84 2d7qA17 TYR 83 HD2 0.01 -0.02 -0.28 -0.04 7.15 6.81 2d7qA17 TYR 83 HE2 0.06 -0.00 -0.31 -0.04 6.85 6.55 2d7qA17 GLY 84 H -0.40 0.38 0.18 -0.55 8.43 8.04 2d7qA17 GLY 84 HA2 -0.12 -0.01 0.36 -0.51 4.01 3.73 2d7qA17 GLY 84 HA3 -0.05 -0.07 0.35 -0.51 4.01 3.73 2d7qA17 GLY 85 H -0.04 0.06 -0.51 -0.55 8.43 7.39 2d7qA17 GLY 85 HA2 -0.00 0.10 0.47 -0.51 4.01 4.07 2d7qA17 GLY 85 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 2d7qA17 PRO 86 HA -0.03 0.07 0.37 -0.51 4.44 4.34 2d7qA17 PRO 86 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2d7qA17 PRO 86 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2d7qA17 PRO 86 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 2d7qA17 PRO 86 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 2d7qA17 PRO 86 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 2d7qA17 PRO 86 HD3 -0.01 0.13 0.12 -0.04 3.65 3.85 2d7qA17 GLN 87 H -0.00 -0.01 -0.60 -0.55 8.47 7.31 2d7qA17 GLN 87 HA 0.02 0.19 0.80 -0.75 4.36 4.62 2d7qA17 GLN 87 HB2 0.03 -0.03 -0.03 -0.04 2.15 2.07 2d7qA17 GLN 87 HB3 0.06 0.08 0.05 -0.04 2.02 2.17 2d7qA17 GLN 87 HG2 0.03 -0.01 -0.22 -0.04 2.40 2.15 2d7qA17 GLN 87 HG3 0.03 -0.00 -0.04 -0.04 2.39 2.33 2d7qA17 GLN 87 HE21 0.04 0.04 0.01 -0.04 6.97 7.02 2d7qA17 GLN 87 HE22 0.04 0.01 0.02 -0.04 7.69 7.71 2d7qA17 HIS 88 H 0.20 0.10 0.07 -0.55 8.41 8.23 2d7qA17 HIS 88 HA 0.03 0.12 0.56 -0.75 4.63 4.59 2d7qA17 HIS 88 HB2 -0.02 0.04 -0.03 -0.04 3.26 3.21 2d7qA17 HIS 88 HB3 -0.02 0.03 -0.18 -0.04 3.20 2.98 2d7qA17 HIS 88 HD2 0.01 -0.12 0.05 -0.04 6.97 6.87 2d7qA17 HIS 88 HE1 -0.00 0.00 -0.06 -0.04 7.75 7.64 2d7qA17 ILE 89 H 0.10 0.37 0.29 -0.55 8.25 8.46 2d7qA17 ILE 89 HA 0.08 -0.00 0.36 -0.75 4.18 3.86 2d7qA17 ILE 89 HB 0.09 0.29 0.07 -0.04 1.89 2.29 2d7qA17 ILE 89 HG12 0.16 0.11 -0.11 -0.04 1.49 1.61 2d7qA17 ILE 89 HG13 0.18 -0.13 -0.19 -0.04 1.21 1.03 2d7qA17 ILE 89 HG23 0.12 -0.04 -0.05 -0.04 0.93 0.92 2d7qA17 ILE 89 HD13 0.17 0.07 -0.31 -0.04 0.88 0.76 2d7qA17 VAL 90 H 0.06 0.13 0.07 -0.55 8.24 7.94 2d7qA17 VAL 90 HA 0.01 -0.01 0.39 -0.75 4.13 3.76 2d7qA17 VAL 90 HB 0.03 -0.06 0.18 -0.04 2.12 2.23 2d7qA17 VAL 90 HG13 0.06 0.04 0.17 -0.04 0.97 1.20 2d7qA17 VAL 90 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.86 2d7qA17 GLY 91 H -0.07 0.15 0.18 -0.55 8.43 8.15 2d7qA17 GLY 91 HA2 -0.17 -0.05 0.40 -0.51 4.01 3.67 2d7qA17 GLY 91 HA3 -0.12 0.14 0.89 -0.51 4.01 4.41 2d7qA17 SER 92 H -0.14 0.55 -0.27 -0.55 8.46 8.05 2d7qA17 SER 92 HA -0.72 0.02 0.19 -0.75 4.49 3.23 2d7qA17 SER 92 HB2 0.12 0.15 0.11 -0.04 3.95 4.29 2d7qA17 SER 92 HB3 0.27 -0.11 0.13 -0.04 3.93 4.18 2d7qA17 PRO 93 HA 0.02 -0.00 0.42 -0.51 4.44 4.37 2d7qA17 PRO 93 HB2 -0.09 0.08 -0.10 -0.04 2.28 2.12 2d7qA17 PRO 93 HB3 -0.23 -0.04 0.04 -0.04 2.02 1.74 2d7qA17 PRO 93 HG2 -0.20 0.04 -0.01 -0.04 2.03 1.81 2d7qA17 PRO 93 HG3 -0.33 -0.00 0.03 -0.04 2.03 1.69 2d7qA17 PRO 93 HD2 -0.27 0.12 0.28 -0.04 3.68 3.78 2d7qA17 PRO 93 HD3 -0.68 0.02 0.19 -0.04 3.65 3.14 2d7qA17 PHE 94 H 0.15 0.43 0.23 -0.55 8.34 8.59 2d7qA17 PHE 94 HA -0.04 0.24 0.95 -0.75 4.62 5.02 2d7qA17 PHE 94 HB2 -0.11 0.04 0.14 -0.04 3.15 3.18 2d7qA17 PHE 94 HB3 -0.08 0.09 -0.03 -0.04 3.06 2.99 2d7qA17 PHE 94 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 2d7qA17 PHE 94 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 2d7qA17 PHE 94 HZ 0.01 0.00 0.04 -0.04 7.32 7.33 2d7qA17 LYS 95 H 0.11 0.20 0.17 -0.55 8.42 8.34 2d7qA17 LYS 95 HA 0.04 0.09 0.88 -0.75 4.32 4.59 2d7qA17 LYS 95 HB2 0.00 0.00 -0.03 -0.04 1.87 1.81 2d7qA17 LYS 95 HB3 0.03 0.02 0.08 -0.04 1.79 1.89 2d7qA17 LYS 95 HG2 0.02 -0.00 -0.20 -0.04 1.46 1.24 2d7qA17 LYS 95 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.32 2d7qA17 LYS 95 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2d7qA17 LYS 95 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2d7qA17 LYS 95 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 2d7qA17 LYS 95 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.83 2d7qA17 ALA 96 H 0.07 0.20 0.05 -0.55 8.40 8.18 2d7qA17 ALA 96 HA 0.08 0.32 0.65 -0.75 4.34 4.63 2d7qA17 ALA 96 HB3 0.10 0.01 0.02 -0.04 1.41 1.50 2d7qA17 LYS 97 H 0.08 0.54 0.06 -0.55 8.42 8.54 2d7qA17 LYS 97 HA 0.09 0.20 0.90 -0.75 4.32 4.76 2d7qA17 LYS 97 HB2 0.04 -0.06 0.01 -0.04 1.87 1.82 2d7qA17 LYS 97 HB3 0.05 0.09 0.21 -0.04 1.79 2.09 2d7qA17 LYS 97 HG2 0.05 0.03 -0.40 -0.04 1.46 1.10 2d7qA17 LYS 97 HG3 0.03 -0.03 -0.11 -0.04 1.46 1.31 2d7qA17 LYS 97 HD2 0.03 0.03 -0.01 -0.04 1.69 1.71 2d7qA17 LYS 97 HD3 0.03 -0.04 -0.08 -0.04 1.68 1.55 2d7qA17 LYS 97 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2d7qA17 LYS 97 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 2d7qA17 VAL 98 H 0.17 0.59 0.35 -0.55 8.24 8.81 2d7qA17 VAL 98 HA 0.10 0.10 0.69 -0.75 4.13 4.26 2d7qA17 VAL 98 HB 0.25 -0.05 0.06 -0.04 2.12 2.33 2d7qA17 VAL 98 HG13 0.09 0.04 -0.56 -0.04 0.97 0.51 2d7qA17 VAL 98 HG23 0.16 -0.04 -0.14 -0.04 0.95 0.90 2d7qA17 THR 99 H 0.06 0.52 0.20 -0.55 8.28 8.52 2d7qA17 THR 99 HA 0.05 0.17 0.93 -0.75 4.39 4.79 2d7qA17 THR 99 HB 0.04 0.04 -0.03 -0.04 4.32 4.32 2d7qA17 THR 99 HG23 0.03 0.03 0.06 -0.04 1.22 1.30 2d7qA17 GLY 100 H 0.03 0.13 0.15 -0.55 8.43 8.20 2d7qA17 GLY 100 HA2 0.02 0.04 0.35 -0.51 4.01 3.92 2d7qA17 GLY 100 HA3 0.03 0.15 0.95 -0.51 4.01 4.64 2d7qA17 PRO 101 HA 0.02 0.02 0.48 -0.51 4.44 4.44 2d7qA17 PRO 101 HB2 0.02 0.11 -0.10 -0.04 2.28 2.27 2d7qA17 PRO 101 HB3 0.02 0.00 0.09 -0.04 2.02 2.08 2d7qA17 PRO 101 HG2 0.02 0.09 0.06 -0.04 2.03 2.15 2d7qA17 PRO 101 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2d7qA17 PRO 101 HD2 0.02 0.14 0.22 -0.04 3.68 4.03 2d7qA17 PRO 101 HD3 0.02 0.09 0.18 -0.04 3.65 3.90 2d7qA17 ARG 102 H 0.03 0.10 0.18 -0.55 8.46 8.21 2d7qA17 ARG 102 HA 0.04 0.01 0.40 -0.75 4.34 4.04 2d7qA17 ARG 102 HB2 0.03 -0.02 0.25 -0.04 1.90 2.12 2d7qA17 ARG 102 HB3 0.02 0.01 0.28 -0.04 1.80 2.07 2d7qA17 ARG 102 HG2 0.04 0.17 0.07 -0.04 1.67 1.91 2d7qA17 ARG 102 HG3 0.04 -0.07 0.14 -0.04 1.67 1.74 2d7qA17 ARG 102 HD2 0.02 0.00 0.06 -0.04 3.22 3.26 2d7qA17 ARG 102 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 2d7qA17 LEU 103 H 0.04 0.11 0.18 -0.55 8.37 8.15 2d7qA17 LEU 103 HA 0.02 0.11 0.59 -0.75 4.35 4.31 2d7qA17 LEU 103 HB2 0.03 -0.10 -0.03 -0.04 1.64 1.49 2d7qA17 LEU 103 HB3 0.02 -0.03 0.20 -0.04 1.64 1.79 2d7qA17 LEU 103 HG 0.02 0.11 -0.09 -0.04 1.64 1.64 2d7qA17 LEU 103 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2d7qA17 LEU 103 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 2d7qA17 SER 104 H 0.03 0.28 -0.57 -0.55 8.46 7.66 2d7qA17 SER 104 HA 0.03 0.08 0.77 -0.75 4.49 4.62 2d7qA17 SER 104 HB2 0.03 -0.14 0.05 -0.04 3.95 3.86 2d7qA17 SER 104 HB3 0.05 0.14 -0.09 -0.04 3.93 3.99 2d7qA17 GLY 105 H 0.02 0.04 0.07 -0.55 8.43 8.02 2d7qA17 GLY 105 HA2 0.02 -0.09 0.38 -0.51 4.01 3.81 2d7qA17 GLY 105 HA3 0.01 0.17 0.60 -0.51 4.01 4.28 2d7qA17 SER 106 H 0.01 0.09 0.07 -0.55 8.46 8.08 2d7qA17 SER 106 HA 0.01 0.28 0.88 -0.75 4.49 4.90 2d7qA17 SER 106 HB2 0.01 -0.06 0.18 -0.04 3.95 4.04 2d7qA17 SER 106 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2d7qA17 GLY 107 H 0.01 0.41 0.04 -0.55 8.43 8.34 2d7qA17 GLY 107 HA2 0.01 0.19 0.81 -0.51 4.01 4.51 2d7qA17 GLY 107 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 2d7qA17 PRO 108 HA 0.00 0.13 0.37 -0.51 4.44 4.43 2d7qA17 PRO 108 HB2 0.00 0.00 0.02 -0.04 2.28 2.27 2d7qA17 PRO 108 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2d7qA17 PRO 108 HG2 0.00 0.01 -0.00 -0.04 2.03 2.00 2d7qA17 PRO 108 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2d7qA17 PRO 108 HD2 0.00 0.08 0.21 -0.04 3.68 3.94 2d7qA17 PRO 108 HD3 0.00 0.16 0.17 -0.04 3.65 3.95 2d7qA17 SER 109 H 0.00 -0.04 -0.61 -0.55 8.46 7.28 2d7qA17 SER 109 HA 0.00 -0.05 0.33 -0.75 4.49 4.02 2d7qA17 SER 109 HB2 0.00 -0.02 0.02 -0.04 3.95 3.92 2d7qA17 SER 109 HB3 0.01 0.10 -0.05 -0.04 3.93 3.94 2d7qA17 SER 110 H 0.00 0.05 0.18 -0.55 8.46 8.14 2d7qA17 SER 110 HA 0.00 0.13 0.39 -0.75 4.49 4.26 2d7qA17 SER 110 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2d7qA17 SER 110 HB3 0.00 -0.10 0.09 -0.04 3.93 3.88 2d7qA17 GLY 111 H 0.00 -0.02 -0.23 -0.55 8.43 7.63 2d7qA17 GLY 111 HA2 0.01 0.16 0.05 -0.51 4.01 3.71 2d7qA17 GLY 111 HA3 0.01 0.16 0.35 -0.51 4.01 4.02