============================================================================= 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 6.600 -2.259 9.206 -99.200 -91.000 PHE 32 1.000 1.436 0.398 2.014 -99.200 -91.000 HIS 65 0.900 9.691 -4.825 -2.171 -99.200 -91.000 TYR 69 0.840 -2.047 6.092 0.259 -99.200 -91.000 TYR 77 0.840 -8.656 6.213 -1.041 -99.200 -91.000 TYR 83 0.840 7.360 -11.389 -0.687 -99.200 -91.000 HIS 88 0.900 -6.035 -10.212 -0.739 -99.200 -91.000 PHE 94 1.000 -2.490 -4.972 5.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7qA8 GLY 1 HA2 0.00 -0.06 0.17 -0.51 4.01 3.61 2d7qA8 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.63 2d7qA8 SER 2 H 0.00 0.13 0.09 -0.55 8.46 8.13 2d7qA8 SER 2 HA 0.01 0.23 0.90 -0.75 4.49 4.87 2d7qA8 SER 2 HB2 0.00 -0.07 0.10 -0.04 3.95 3.94 2d7qA8 SER 2 HB3 0.00 0.06 -0.06 -0.04 3.93 3.89 2d7qA8 SER 3 H 0.01 0.15 0.10 -0.55 8.46 8.17 2d7qA8 SER 3 HA 0.01 0.03 0.31 -0.75 4.49 4.07 2d7qA8 SER 3 HB2 0.00 0.11 -0.22 -0.04 3.95 3.80 2d7qA8 SER 3 HB3 0.00 0.01 0.23 -0.04 3.93 4.13 2d7qA8 GLY 4 H 0.01 0.03 -0.42 -0.55 8.43 7.50 2d7qA8 GLY 4 HA2 0.01 0.20 0.77 -0.51 4.01 4.48 2d7qA8 GLY 4 HA3 0.01 0.00 0.18 -0.51 4.01 3.69 2d7qA8 SER 5 H 0.01 0.19 0.02 -0.55 8.46 8.13 2d7qA8 SER 5 HA 0.01 0.10 0.70 -0.75 4.49 4.56 2d7qA8 SER 5 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2d7qA8 SER 5 HB3 0.01 -0.00 -0.11 -0.04 3.93 3.79 2d7qA8 SER 6 H 0.01 0.16 0.12 -0.55 8.46 8.21 2d7qA8 SER 6 HA 0.01 0.10 0.51 -0.75 4.49 4.36 2d7qA8 SER 6 HB2 0.01 -0.01 0.07 -0.04 3.95 3.99 2d7qA8 SER 6 HB3 0.02 -0.02 0.19 -0.04 3.93 4.07 2d7qA8 GLY 7 H 0.02 0.11 0.01 -0.55 8.43 8.02 2d7qA8 GLY 7 HA2 0.02 0.13 0.65 -0.51 4.01 4.30 2d7qA8 GLY 7 HA3 0.02 0.04 0.29 -0.51 4.01 3.85 2d7qA8 ALA 8 H 0.02 0.17 0.07 -0.55 8.40 8.11 2d7qA8 ALA 8 HA 0.04 0.26 0.95 -0.75 4.34 4.83 2d7qA8 ALA 8 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2d7qA8 GLY 9 H 0.07 0.11 0.14 -0.55 8.43 8.21 2d7qA8 GLY 9 HA2 0.06 -0.01 0.43 -0.51 4.01 3.97 2d7qA8 GLY 9 HA3 0.02 0.06 0.52 -0.51 4.01 4.11 2d7qA8 ASP 10 H 0.16 0.10 -0.04 -0.55 8.40 8.07 2d7qA8 ASP 10 HA 0.06 0.18 0.60 -0.75 4.63 4.71 2d7qA8 ASP 10 HB2 0.06 0.08 -0.08 -0.04 2.71 2.74 2d7qA8 ASP 10 HB3 0.05 -0.14 -0.02 -0.04 2.70 2.54 2d7qA8 PRO 11 HA 0.16 0.09 0.40 -0.51 4.44 4.58 2d7qA8 PRO 11 HB2 0.08 -0.02 -0.05 -0.04 2.28 2.24 2d7qA8 PRO 11 HB3 0.12 0.29 0.07 -0.04 2.02 2.45 2d7qA8 PRO 11 HG2 0.05 -0.02 0.03 -0.04 2.03 2.06 2d7qA8 PRO 11 HG3 0.05 0.10 -0.01 -0.04 2.03 2.13 2d7qA8 PRO 11 HD2 0.05 0.11 0.19 -0.04 3.68 4.00 2d7qA8 PRO 11 HD3 0.07 0.27 0.04 -0.04 3.65 3.98 2d7qA8 GLY 12 H 0.05 0.16 -0.20 -0.55 8.43 7.90 2d7qA8 GLY 12 HA2 0.04 0.05 0.45 -0.51 4.01 4.04 2d7qA8 GLY 12 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 2d7qA8 LEU 13 H 0.04 0.21 -0.72 -0.55 8.37 7.36 2d7qA8 LEU 13 HA 0.03 0.19 0.75 -0.75 4.35 4.56 2d7qA8 LEU 13 HB2 0.03 0.08 -0.10 -0.04 1.64 1.60 2d7qA8 LEU 13 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.56 2d7qA8 LEU 13 HG 0.03 -0.10 -0.18 -0.04 1.64 1.36 2d7qA8 LEU 13 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2d7qA8 LEU 13 HD23 0.02 0.04 -0.23 -0.04 0.89 0.68 2d7qA8 VAL 14 H 0.02 0.41 -0.36 -0.55 8.24 7.77 2d7qA8 VAL 14 HA -0.06 0.26 1.04 -0.75 4.13 4.61 2d7qA8 VAL 14 HB -0.01 0.06 0.14 -0.04 2.12 2.26 2d7qA8 VAL 14 HG13 -0.17 -0.00 -0.25 -0.04 0.97 0.50 2d7qA8 VAL 14 HG23 -0.35 0.00 -0.11 -0.04 0.95 0.46 2d7qA8 SER 15 H -0.01 0.41 0.24 -0.55 8.46 8.54 2d7qA8 SER 15 HA 0.10 0.25 0.77 -0.75 4.49 4.85 2d7qA8 SER 15 HB2 0.08 0.04 -0.22 -0.04 3.95 3.81 2d7qA8 SER 15 HB3 0.11 -0.08 -0.04 -0.04 3.93 3.87 2d7qA8 ALA 16 H 0.00 0.27 0.19 -0.55 8.40 8.32 2d7qA8 ALA 16 HA -0.39 0.12 1.15 -0.75 4.34 4.47 2d7qA8 ALA 16 HB3 -0.39 -0.01 -0.05 -0.04 1.41 0.92 2d7qA8 TYR 17 H -0.58 0.71 0.39 -0.55 8.29 8.26 2d7qA8 TYR 17 HA -0.10 0.18 0.76 -0.75 4.56 4.65 2d7qA8 TYR 17 HB2 -0.01 -0.03 0.07 -0.04 3.06 3.04 2d7qA8 TYR 17 HB3 -0.02 0.12 -0.02 -0.04 2.98 3.02 2d7qA8 TYR 17 HD2 0.00 0.02 -0.22 -0.04 7.15 6.91 2d7qA8 TYR 17 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 2d7qA8 GLY 18 H 0.12 0.22 0.20 -0.55 8.43 8.42 2d7qA8 GLY 18 HA2 0.12 0.09 0.43 -0.51 4.01 4.14 2d7qA8 GLY 18 HA3 0.14 0.15 1.03 -0.51 4.01 4.82 2d7qA8 PRO 19 HA 0.04 0.11 0.50 -0.51 4.44 4.58 2d7qA8 PRO 19 HB2 0.01 0.11 0.08 -0.04 2.28 2.44 2d7qA8 PRO 19 HB3 0.02 0.02 0.17 -0.04 2.02 2.18 2d7qA8 PRO 19 HG2 -0.00 0.05 0.13 -0.04 2.03 2.16 2d7qA8 PRO 19 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 2d7qA8 PRO 19 HD2 0.05 0.17 0.32 -0.04 3.68 4.18 2d7qA8 PRO 19 HD3 0.04 0.11 0.23 -0.04 3.65 3.99 2d7qA8 GLY 20 H 0.10 0.24 -0.29 -0.55 8.43 7.93 2d7qA8 GLY 20 HA2 0.09 0.10 0.38 -0.51 4.01 4.07 2d7qA8 GLY 20 HA3 0.23 0.08 -0.00 -0.51 4.01 3.81 2d7qA8 LEU 21 H 0.02 0.16 -0.32 -0.55 8.37 7.69 2d7qA8 LEU 21 HA -0.12 0.11 0.33 -0.75 4.35 3.92 2d7qA8 LEU 21 HB2 -0.14 0.06 -0.03 -0.04 1.64 1.48 2d7qA8 LEU 21 HB3 -0.34 0.04 -0.08 -0.04 1.64 1.21 2d7qA8 LEU 21 HG -0.28 -0.10 -0.22 -0.04 1.64 1.00 2d7qA8 LEU 21 HD13 -0.49 0.01 -0.32 -0.04 0.93 0.08 2d7qA8 LEU 21 HD23 -1.39 0.01 -0.21 -0.04 0.89 -0.75 2d7qA8 GLU 22 H 0.03 0.14 -0.18 -0.55 8.60 8.04 2d7qA8 GLU 22 HA 0.06 0.17 0.65 -0.75 4.29 4.42 2d7qA8 GLU 22 HB2 0.04 -0.01 0.13 -0.04 2.09 2.22 2d7qA8 GLU 22 HB3 0.04 0.01 0.06 -0.04 1.99 2.07 2d7qA8 GLU 22 HG2 0.06 0.04 0.06 -0.04 2.34 2.46 2d7qA8 GLU 22 HG3 0.05 -0.04 0.01 -0.04 2.34 2.31 2d7qA8 GLY 23 H 0.07 0.03 -0.50 -0.55 8.43 7.49 2d7qA8 GLY 23 HA2 0.11 -0.05 0.12 -0.51 4.01 3.69 2d7qA8 GLY 23 HA3 0.08 0.30 0.89 -0.51 4.01 4.78 2d7qA8 GLY 24 H 0.07 0.16 0.10 -0.55 8.43 8.22 2d7qA8 GLY 24 HA2 0.03 0.08 0.48 -0.51 4.01 4.10 2d7qA8 GLY 24 HA3 0.02 -0.01 0.41 -0.51 4.01 3.93 2d7qA8 THR 25 H 0.01 0.20 0.17 -0.55 8.28 8.11 2d7qA8 THR 25 HA 0.03 0.28 1.08 -0.75 4.39 5.04 2d7qA8 THR 25 HB 0.01 -0.03 0.04 -0.04 4.32 4.29 2d7qA8 THR 25 HG23 0.02 0.10 0.00 -0.04 1.22 1.30 2d7qA8 THR 26 H 0.03 0.50 0.23 -0.55 8.28 8.49 2d7qA8 THR 26 HA 0.04 -0.01 0.25 -0.75 4.39 3.91 2d7qA8 THR 26 HB 0.04 0.01 -0.30 -0.04 4.32 4.02 2d7qA8 THR 26 HG23 0.07 0.00 -0.56 -0.04 1.22 0.69 2d7qA8 GLY 27 H 0.03 0.28 -0.04 -0.55 8.43 8.15 2d7qA8 GLY 27 HA2 0.01 0.09 0.22 -0.51 4.01 3.83 2d7qA8 GLY 27 HA3 0.01 0.03 0.28 -0.51 4.01 3.83 2d7qA8 VAL 28 H -0.01 0.14 -0.72 -0.55 8.24 7.11 2d7qA8 VAL 28 HA -0.03 0.11 0.87 -0.75 4.13 4.33 2d7qA8 VAL 28 HB -0.02 0.18 0.06 -0.04 2.12 2.30 2d7qA8 VAL 28 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 2d7qA8 VAL 28 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.67 2d7qA8 SER 29 H -0.06 0.15 0.05 -0.55 8.46 8.05 2d7qA8 SER 29 HA -0.14 0.14 0.38 -0.75 4.49 4.12 2d7qA8 SER 29 HB2 -0.10 -0.02 -0.06 -0.04 3.95 3.72 2d7qA8 SER 29 HB3 -0.06 0.01 0.02 -0.04 3.93 3.86 2d7qA8 SER 30 H -0.45 0.60 0.52 -0.55 8.46 8.59 2d7qA8 SER 30 HA -0.24 0.06 0.85 -0.75 4.49 4.41 2d7qA8 SER 30 HB2 -1.33 -0.04 0.10 -0.04 3.95 2.65 2d7qA8 SER 30 HB3 -0.29 -0.06 -0.05 -0.04 3.93 3.50 2d7qA8 GLU 31 H -0.15 0.18 0.20 -0.55 8.60 8.28 2d7qA8 GLU 31 HA -0.23 0.41 1.03 -0.75 4.29 4.75 2d7qA8 GLU 31 HB2 -0.20 -0.05 -0.10 -0.04 2.09 1.70 2d7qA8 GLU 31 HB3 -0.18 -0.04 -0.16 -0.04 1.99 1.57 2d7qA8 GLU 31 HG2 -0.06 -0.04 -0.28 -0.04 2.34 1.92 2d7qA8 GLU 31 HG3 -0.09 0.00 -0.13 -0.04 2.34 2.09 2d7qA8 PHE 32 H -0.44 0.31 0.23 -0.55 8.34 7.89 2d7qA8 PHE 32 HA -0.04 0.04 0.70 -0.75 4.62 4.56 2d7qA8 PHE 32 HB2 -0.14 0.19 -0.06 -0.04 3.15 3.10 2d7qA8 PHE 32 HB3 -0.05 -0.12 -0.23 -0.04 3.06 2.62 2d7qA8 PHE 32 HD2 -0.04 0.03 -0.48 -0.04 7.28 6.75 2d7qA8 PHE 32 HE2 0.04 0.01 -0.23 -0.04 7.38 7.16 2d7qA8 PHE 32 HZ 0.01 -0.02 -0.19 -0.04 7.32 7.08 2d7qA8 ILE 33 H 0.02 0.52 0.39 -0.55 8.25 8.63 2d7qA8 ILE 33 HA -0.10 0.26 0.99 -0.75 4.18 4.58 2d7qA8 ILE 33 HB -0.05 0.01 0.10 -0.04 1.89 1.90 2d7qA8 ILE 33 HG12 -0.02 0.01 -0.14 -0.04 1.49 1.30 2d7qA8 ILE 33 HG13 0.03 -0.05 -0.12 -0.04 1.21 1.03 2d7qA8 ILE 33 HG23 -0.13 -0.04 -0.23 -0.04 0.93 0.49 2d7qA8 ILE 33 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.86 2d7qA8 VAL 34 H -0.10 0.51 0.28 -0.55 8.24 8.38 2d7qA8 VAL 34 HA -0.24 0.19 1.12 -0.75 4.13 4.44 2d7qA8 VAL 34 HB 0.06 -0.13 0.19 -0.04 2.12 2.19 2d7qA8 VAL 34 HG13 -0.04 0.05 -0.24 -0.04 0.97 0.70 2d7qA8 VAL 34 HG23 0.14 -0.02 -0.36 -0.04 0.95 0.67 2d7qA8 ASN 35 H -0.25 0.38 0.25 -0.55 8.53 8.37 2d7qA8 ASN 35 HA -0.00 0.37 0.74 -0.75 4.76 5.12 2d7qA8 ASN 35 HB2 0.25 -0.00 0.15 -0.04 2.88 3.24 2d7qA8 ASN 35 HB3 0.13 0.08 0.23 -0.04 2.79 3.19 2d7qA8 ASN 35 HD21 0.06 0.09 0.09 -0.04 7.03 7.22 2d7qA8 ASN 35 HD22 0.03 -0.07 0.02 -0.04 7.74 7.68 2d7qA8 THR 36 H -0.05 0.33 0.46 -0.55 8.28 8.47 2d7qA8 THR 36 HA -0.25 0.22 0.88 -0.75 4.39 4.48 2d7qA8 THR 36 HB -0.49 -0.04 0.05 -0.04 4.32 3.80 2d7qA8 THR 36 HG23 -0.47 0.03 -0.19 -0.04 1.22 0.55 2d7qA8 LEU 37 H -0.02 0.11 -0.00 -0.55 8.37 7.90 2d7qA8 LEU 37 HA 0.01 0.13 0.40 -0.75 4.35 4.13 2d7qA8 LEU 37 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2d7qA8 LEU 37 HB3 0.01 0.06 0.03 -0.04 1.64 1.69 2d7qA8 LEU 37 HG -0.00 -0.05 -0.01 -0.04 1.64 1.53 2d7qA8 LEU 37 HD13 0.02 0.04 0.04 -0.04 0.93 0.98 2d7qA8 LEU 37 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2d7qA8 ASN 38 H -0.00 0.07 -0.16 -0.55 8.53 7.89 2d7qA8 ASN 38 HA 0.02 0.03 0.32 -0.75 4.76 4.37 2d7qA8 ASN 38 HB2 0.00 0.17 0.13 -0.04 2.88 3.14 2d7qA8 ASN 38 HB3 0.02 0.02 -0.00 -0.04 2.79 2.79 2d7qA8 ASN 38 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 2d7qA8 ASN 38 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 2d7qA8 ALA 39 H -0.02 0.04 -0.53 -0.55 8.40 7.35 2d7qA8 ALA 39 HA 0.05 0.04 0.37 -0.75 4.34 4.05 2d7qA8 ALA 39 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.40 2d7qA8 GLY 40 H 0.06 0.36 -0.18 -0.55 8.43 8.12 2d7qA8 GLY 40 HA2 0.05 0.07 0.37 -0.51 4.01 3.99 2d7qA8 GLY 40 HA3 0.07 0.15 0.97 -0.51 4.01 4.69 2d7qA8 SER 41 H 0.15 0.19 -0.04 -0.55 8.46 8.21 2d7qA8 SER 41 HA 0.16 0.11 0.53 -0.75 4.49 4.54 2d7qA8 SER 41 HB2 0.05 -0.03 0.08 -0.04 3.95 4.02 2d7qA8 SER 41 HB3 0.06 0.17 -0.20 -0.04 3.93 3.91 2d7qA8 GLY 42 H 0.10 0.25 0.17 -0.55 8.43 8.40 2d7qA8 GLY 42 HA2 -0.16 0.02 0.35 -0.51 4.01 3.71 2d7qA8 GLY 42 HA3 -0.50 0.12 0.63 -0.51 4.01 3.75 2d7qA8 ALA 43 H -0.31 0.07 0.18 -0.55 8.40 7.79 2d7qA8 ALA 43 HA -0.10 0.17 0.65 -0.75 4.34 4.31 2d7qA8 ALA 43 HB3 -0.11 0.02 0.05 -0.04 1.41 1.33 2d7qA8 LEU 44 H -0.11 0.20 0.19 -0.55 8.37 8.11 2d7qA8 LEU 44 HA 0.07 0.32 0.96 -0.75 4.35 4.95 2d7qA8 LEU 44 HB2 0.13 0.05 -0.07 -0.04 1.64 1.71 2d7qA8 LEU 44 HB3 -0.40 -0.05 0.05 -0.04 1.64 1.20 2d7qA8 LEU 44 HG -0.06 -0.05 -0.47 -0.04 1.64 1.03 2d7qA8 LEU 44 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 2d7qA8 LEU 44 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 2d7qA8 SER 45 H 0.02 0.48 0.20 -0.55 8.46 8.62 2d7qA8 SER 45 HA -0.01 0.17 0.97 -0.75 4.49 4.86 2d7qA8 SER 45 HB2 -0.02 -0.04 -0.00 -0.04 3.95 3.84 2d7qA8 SER 45 HB3 -0.01 0.06 -0.12 -0.04 3.93 3.82 2d7qA8 VAL 46 H 0.02 0.21 0.17 -0.55 8.24 8.08 2d7qA8 VAL 46 HA 0.08 0.47 1.04 -0.75 4.13 4.97 2d7qA8 VAL 46 HB 0.06 -0.04 -0.03 -0.04 2.12 2.07 2d7qA8 VAL 46 HG13 0.23 0.00 -0.17 -0.04 0.97 0.99 2d7qA8 VAL 46 HG23 0.10 -0.04 -0.38 -0.04 0.95 0.59 2d7qA8 THR 47 H 0.09 0.43 0.24 -0.55 8.28 8.49 2d7qA8 THR 47 HA 0.04 0.07 0.63 -0.75 4.39 4.38 2d7qA8 THR 47 HB 0.03 0.03 -0.02 -0.04 4.32 4.32 2d7qA8 THR 47 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 2d7qA8 ILE 48 H 0.03 0.20 0.18 -0.55 8.25 8.10 2d7qA8 ILE 48 HA 0.04 0.45 0.98 -0.75 4.18 4.89 2d7qA8 ILE 48 HB -0.05 -0.03 -0.00 -0.04 1.89 1.76 2d7qA8 ILE 48 HG12 -0.03 0.10 -0.26 -0.04 1.49 1.25 2d7qA8 ILE 48 HG13 0.02 -0.14 -0.44 -0.04 1.21 0.61 2d7qA8 ILE 48 HG23 -0.06 0.00 -0.25 -0.04 0.93 0.58 2d7qA8 ILE 48 HD13 -0.30 0.00 -0.22 -0.04 0.88 0.32 2d7qA8 ASP 49 H 0.07 0.29 0.16 -0.55 8.40 8.38 2d7qA8 ASP 49 HA 0.04 0.13 0.91 -0.75 4.63 4.95 2d7qA8 ASP 49 HB2 0.02 0.01 -0.11 -0.04 2.71 2.59 2d7qA8 ASP 49 HB3 -0.00 -0.02 0.16 -0.04 2.70 2.79 2d7qA8 GLY 50 H -0.01 0.17 0.03 -0.55 8.43 8.08 2d7qA8 GLY 50 HA2 -0.41 0.32 0.76 -0.51 4.01 4.16 2d7qA8 GLY 50 HA3 -1.18 0.02 0.21 -0.51 4.01 2.56 2d7qA8 PRO 51 HA -0.09 0.09 0.41 -0.51 4.44 4.35 2d7qA8 PRO 51 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.20 2d7qA8 PRO 51 HB3 -0.10 0.02 0.09 -0.04 2.02 2.00 2d7qA8 PRO 51 HG2 -0.09 0.03 -0.15 -0.04 2.03 1.79 2d7qA8 PRO 51 HG3 -0.14 0.12 -0.13 -0.04 2.03 1.84 2d7qA8 PRO 51 HD2 -1.24 0.09 0.03 -0.04 3.68 2.52 2d7qA8 PRO 51 HD3 -0.47 0.16 0.09 -0.04 3.65 3.39 2d7qA8 SER 52 H -0.03 0.08 -0.48 -0.55 8.46 7.48 2d7qA8 SER 52 HA 0.04 0.12 0.67 -0.75 4.49 4.57 2d7qA8 SER 52 HB2 0.09 0.10 -0.07 -0.04 3.95 4.03 2d7qA8 SER 52 HB3 0.05 0.11 -0.10 -0.04 3.93 3.95 2d7qA8 LYS 53 H 0.05 0.14 0.04 -0.55 8.42 8.09 2d7qA8 LYS 53 HA 0.08 -0.03 0.34 -0.75 4.32 3.96 2d7qA8 LYS 53 HB2 0.03 0.00 0.13 -0.04 1.87 2.00 2d7qA8 LYS 53 HB3 0.04 0.00 0.03 -0.04 1.79 1.82 2d7qA8 LYS 53 HG2 0.03 0.10 -0.12 -0.04 1.46 1.43 2d7qA8 LYS 53 HG3 0.03 -0.00 0.09 -0.04 1.46 1.54 2d7qA8 LYS 53 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 2d7qA8 LYS 53 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2d7qA8 LYS 53 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 2d7qA8 LYS 53 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2d7qA8 VAL 54 H 0.06 0.09 0.18 -0.55 8.24 8.02 2d7qA8 VAL 54 HA 0.04 0.29 0.93 -0.75 4.13 4.63 2d7qA8 VAL 54 HB -0.05 -0.04 -0.16 -0.04 2.12 1.83 2d7qA8 VAL 54 HG13 -0.23 0.08 -0.15 -0.04 0.97 0.63 2d7qA8 VAL 54 HG23 -0.12 -0.02 -0.08 -0.04 0.95 0.69 2d7qA8 GLN 55 H 0.05 0.29 0.14 -0.55 8.47 8.40 2d7qA8 GLN 55 HA 0.03 0.14 0.82 -0.75 4.36 4.59 2d7qA8 GLN 55 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 2d7qA8 GLN 55 HB3 0.03 -0.02 0.22 -0.04 2.02 2.21 2d7qA8 GLN 55 HG2 0.02 -0.03 0.01 -0.04 2.40 2.35 2d7qA8 GLN 55 HG3 0.02 0.10 -0.08 -0.04 2.39 2.38 2d7qA8 GLN 55 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2d7qA8 GLN 55 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2d7qA8 LEU 56 H 0.03 0.22 0.12 -0.55 8.37 8.20 2d7qA8 LEU 56 HA 0.10 0.26 0.68 -0.75 4.35 4.63 2d7qA8 LEU 56 HB2 0.05 -0.03 -0.18 -0.04 1.64 1.44 2d7qA8 LEU 56 HB3 0.06 -0.03 -0.13 -0.04 1.64 1.50 2d7qA8 LEU 56 HG 0.02 -0.00 0.11 -0.04 1.64 1.73 2d7qA8 LEU 56 HD13 0.01 0.00 -0.26 -0.04 0.93 0.64 2d7qA8 LEU 56 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 2d7qA8 ASP 57 H -0.00 0.51 0.19 -0.55 8.40 8.55 2d7qA8 ASP 57 HA -0.00 0.13 0.97 -0.75 4.63 4.97 2d7qA8 ASP 57 HB2 -0.02 0.09 0.15 -0.04 2.71 2.89 2d7qA8 ASP 57 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.64 2d7qA8 CYS 58 H -0.01 0.15 0.11 -0.55 8.50 8.21 2d7qA8 CYS 58 HA -0.04 0.15 0.71 -0.75 4.58 4.65 2d7qA8 CYS 58 HB2 -0.01 -0.02 0.09 -0.04 2.97 3.00 2d7qA8 CYS 58 HB3 0.00 -0.02 0.14 -0.04 2.97 3.05 2d7qA8 ARG 59 H -0.02 0.57 0.44 -0.55 8.46 8.91 2d7qA8 ARG 59 HA -0.00 0.11 0.69 -0.75 4.34 4.38 2d7qA8 ARG 59 HB2 -0.04 0.00 -0.09 -0.04 1.90 1.73 2d7qA8 ARG 59 HB3 -0.03 0.03 0.09 -0.04 1.80 1.85 2d7qA8 ARG 59 HG2 -0.01 0.01 0.13 -0.04 1.67 1.75 2d7qA8 ARG 59 HG3 -0.03 0.05 -0.35 -0.04 1.67 1.31 2d7qA8 ARG 59 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2d7qA8 ARG 59 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2d7qA8 GLU 60 H -0.01 0.14 0.19 -0.55 8.60 8.37 2d7qA8 GLU 60 HA -0.05 0.18 0.91 -0.75 4.29 4.58 2d7qA8 GLU 60 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 2d7qA8 GLU 60 HB3 -0.05 0.05 0.06 -0.04 1.99 2.00 2d7qA8 GLU 60 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 2d7qA8 GLU 60 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 2d7qA8 CYS 61 H -0.11 0.44 0.23 -0.55 8.50 8.51 2d7qA8 CYS 61 HA -0.04 0.24 0.72 -0.75 4.58 4.74 2d7qA8 CYS 61 HB2 -0.02 0.03 -0.04 -0.04 2.97 2.89 2d7qA8 CYS 61 HB3 -0.04 0.09 -0.37 -0.04 2.97 2.60 2d7qA8 PRO 62 HA -0.03 0.14 0.43 -0.51 4.44 4.46 2d7qA8 PRO 62 HB2 -0.01 0.05 0.08 -0.04 2.28 2.37 2d7qA8 PRO 62 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2d7qA8 PRO 62 HG2 0.00 0.03 -0.03 -0.04 2.03 2.00 2d7qA8 PRO 62 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2d7qA8 PRO 62 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 2d7qA8 PRO 62 HD3 -0.02 0.19 0.14 -0.04 3.65 3.92 2d7qA8 GLU 63 H -0.02 -0.02 -0.83 -0.55 8.60 7.18 2d7qA8 GLU 63 HA 0.02 0.25 0.86 -0.75 4.29 4.67 2d7qA8 GLU 63 HB2 0.07 -0.04 -0.10 -0.04 2.09 1.98 2d7qA8 GLU 63 HB3 0.15 -0.02 0.04 -0.04 1.99 2.12 2d7qA8 GLU 63 HG2 0.06 0.07 -0.03 -0.04 2.34 2.40 2d7qA8 GLU 63 HG3 0.05 -0.03 -0.24 -0.04 2.34 2.08 2d7qA8 GLY 64 H -0.07 0.42 -0.19 -0.55 8.43 8.04 2d7qA8 GLY 64 HA2 -0.14 0.02 0.36 -0.51 4.01 3.75 2d7qA8 GLY 64 HA3 -0.06 0.31 1.13 -0.51 4.01 4.89 2d7qA8 HIS 65 H 0.01 0.42 0.26 -0.55 8.41 8.55 2d7qA8 HIS 65 HA -0.03 0.19 1.02 -0.75 4.63 5.06 2d7qA8 HIS 65 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 2d7qA8 HIS 65 HB3 -0.01 0.05 0.04 -0.04 3.20 3.24 2d7qA8 HIS 65 HD2 0.03 -0.02 -0.12 -0.04 6.97 6.83 2d7qA8 HIS 65 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 2d7qA8 VAL 66 H 0.01 0.51 0.25 -0.55 8.24 8.46 2d7qA8 VAL 66 HA -0.17 0.37 1.04 -0.75 4.13 4.61 2d7qA8 VAL 66 HB -0.07 -0.09 -0.26 -0.04 2.12 1.66 2d7qA8 VAL 66 HG13 -0.06 0.05 -0.25 -0.04 0.97 0.66 2d7qA8 VAL 66 HG23 -0.14 -0.01 -0.14 -0.04 0.95 0.62 2d7qA8 VAL 67 H -0.53 0.40 0.22 -0.55 8.24 7.78 2d7qA8 VAL 67 HA -0.17 0.29 0.86 -0.75 4.13 4.36 2d7qA8 VAL 67 HB -0.84 0.00 -0.00 -0.04 2.12 1.24 2d7qA8 VAL 67 HG13 -0.04 0.00 -0.31 -0.04 0.97 0.57 2d7qA8 VAL 67 HG23 -0.10 -0.01 -0.28 -0.04 0.95 0.52 2d7qA8 THR 68 H -0.11 0.60 0.20 -0.55 8.28 8.43 2d7qA8 THR 68 HA -0.19 0.17 0.89 -0.75 4.39 4.51 2d7qA8 THR 68 HB -0.07 0.02 0.11 -0.04 4.32 4.34 2d7qA8 THR 68 HG23 -0.11 0.02 -0.22 -0.04 1.22 0.87 2d7qA8 TYR 69 H -0.35 0.82 0.27 -0.55 8.29 8.49 2d7qA8 TYR 69 HA -0.04 0.42 0.87 -0.75 4.56 5.06 2d7qA8 TYR 69 HB2 -0.05 -0.09 -0.27 -0.04 3.06 2.62 2d7qA8 TYR 69 HB3 -0.03 -0.09 -0.32 -0.04 2.98 2.49 2d7qA8 TYR 69 HD2 -0.04 -0.06 -0.42 -0.04 7.15 6.59 2d7qA8 TYR 69 HE2 0.00 -0.03 -0.20 -0.04 6.85 6.58 2d7qA8 THR 70 H 0.15 0.20 0.06 -0.55 8.28 8.14 2d7qA8 THR 70 HA -0.02 0.23 0.85 -0.75 4.39 4.69 2d7qA8 THR 70 HB 0.03 -0.03 0.07 -0.04 4.32 4.34 2d7qA8 THR 70 HG23 0.01 0.02 -0.24 -0.04 1.22 0.96 2d7qA8 PRO 71 HA -0.06 0.06 0.40 -0.51 4.44 4.34 2d7qA8 PRO 71 HB2 0.05 -0.01 -0.13 -0.04 2.28 2.15 2d7qA8 PRO 71 HB3 -0.05 0.06 -0.01 -0.04 2.02 1.98 2d7qA8 PRO 71 HG2 0.02 -0.34 0.13 -0.04 2.03 1.80 2d7qA8 PRO 71 HG3 0.03 0.23 0.01 -0.04 2.03 2.27 2d7qA8 PRO 71 HD2 -0.01 0.08 0.04 -0.04 3.68 3.75 2d7qA8 PRO 71 HD3 0.03 0.17 0.10 -0.04 3.65 3.91 2d7qA8 MET 72 H 0.11 0.05 0.20 -0.55 8.47 8.29 2d7qA8 MET 72 HA 0.05 0.36 1.01 -0.75 4.52 5.18 2d7qA8 MET 72 HB2 0.09 -0.03 0.04 -0.04 2.15 2.20 2d7qA8 MET 72 HB3 0.05 0.03 0.14 -0.04 2.03 2.21 2d7qA8 MET 72 HG2 0.04 0.07 -0.16 -0.04 2.63 2.54 2d7qA8 MET 72 HG3 0.06 0.08 -0.06 -0.04 2.56 2.60 2d7qA8 MET 72 HE3 0.05 0.03 -0.04 -0.04 2.10 2.10 2d7qA8 ALA 73 H 0.18 -0.01 0.17 -0.55 8.40 8.20 2d7qA8 ALA 73 HA 0.07 0.11 0.77 -0.75 4.34 4.54 2d7qA8 ALA 73 HB3 0.06 0.00 -0.11 -0.04 1.41 1.32 2d7qA8 PRO 74 HA 0.11 0.10 0.36 -0.51 4.44 4.50 2d7qA8 PRO 74 HB2 0.04 -0.01 0.05 -0.04 2.28 2.33 2d7qA8 PRO 74 HB3 0.05 0.19 0.07 -0.04 2.02 2.29 2d7qA8 PRO 74 HG2 0.03 -0.00 0.18 -0.04 2.03 2.20 2d7qA8 PRO 74 HG3 0.03 0.01 0.17 -0.04 2.03 2.21 2d7qA8 PRO 74 HD2 0.04 0.08 0.29 -0.04 3.68 4.05 2d7qA8 PRO 74 HD3 0.05 0.12 0.20 -0.04 3.65 3.98 2d7qA8 GLY 75 H 0.13 0.37 0.39 -0.55 8.43 8.78 2d7qA8 GLY 75 HA2 0.01 0.04 0.37 -0.51 4.01 3.91 2d7qA8 GLY 75 HA3 -0.06 0.06 0.50 -0.51 4.01 3.99 2d7qA8 ASN 76 H -0.09 0.16 0.18 -0.55 8.53 8.23 2d7qA8 ASN 76 HA 0.08 0.40 1.18 -0.75 4.76 5.67 2d7qA8 ASN 76 HB2 -0.03 -0.03 0.14 -0.04 2.88 2.91 2d7qA8 ASN 76 HB3 0.02 0.06 -0.03 -0.04 2.79 2.79 2d7qA8 ASN 76 HD21 -0.03 -0.01 0.09 -0.04 7.03 7.04 2d7qA8 ASN 76 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.70 2d7qA8 TYR 77 H 0.26 0.72 0.35 -0.55 8.29 9.06 2d7qA8 TYR 77 HA -0.02 0.31 0.88 -0.75 4.56 4.98 2d7qA8 TYR 77 HB2 -0.05 0.05 0.07 -0.04 3.06 3.08 2d7qA8 TYR 77 HB3 -0.10 -0.08 -0.16 -0.04 2.98 2.60 2d7qA8 TYR 77 HD2 -0.04 0.02 -0.24 -0.04 7.15 6.85 2d7qA8 TYR 77 HE2 -0.00 0.18 -0.10 -0.04 6.85 6.89 2d7qA8 LEU 78 H 0.04 0.59 0.33 -0.55 8.37 8.78 2d7qA8 LEU 78 HA 0.04 0.15 0.75 -0.75 4.35 4.54 2d7qA8 LEU 78 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 2d7qA8 LEU 78 HB3 0.03 -0.08 0.21 -0.04 1.64 1.76 2d7qA8 LEU 78 HG 0.01 -0.01 -0.04 -0.04 1.64 1.55 2d7qA8 LEU 78 HD13 0.04 0.01 -0.30 -0.04 0.93 0.64 2d7qA8 LEU 78 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 2d7qA8 ILE 79 H 0.07 0.82 0.36 -0.55 8.25 8.95 2d7qA8 ILE 79 HA 0.06 0.26 0.91 -0.75 4.18 4.65 2d7qA8 ILE 79 HB 0.04 0.12 0.26 -0.04 1.89 2.28 2d7qA8 ILE 79 HG12 0.01 -0.07 -0.16 -0.04 1.49 1.23 2d7qA8 ILE 79 HG13 0.03 -0.01 -0.18 -0.04 1.21 1.01 2d7qA8 ILE 79 HG23 -0.16 -0.02 -0.19 -0.04 0.93 0.51 2d7qA8 ILE 79 HD13 -0.03 0.00 -0.17 -0.04 0.88 0.65 2d7qA8 ALA 80 H 0.08 0.66 0.31 -0.55 8.40 8.90 2d7qA8 ALA 80 HA 0.19 0.02 0.80 -0.75 4.34 4.59 2d7qA8 ALA 80 HB3 0.12 0.02 -0.01 -0.04 1.41 1.50 2d7qA8 ILE 81 H 0.18 0.16 0.19 -0.55 8.25 8.23 2d7qA8 ILE 81 HA 0.08 0.48 1.10 -0.75 4.18 5.08 2d7qA8 ILE 81 HB 0.21 -0.03 0.02 -0.04 1.89 2.04 2d7qA8 ILE 81 HG12 0.12 0.02 -0.21 -0.04 1.49 1.38 2d7qA8 ILE 81 HG13 0.12 -0.08 -0.65 -0.04 1.21 0.55 2d7qA8 ILE 81 HG23 0.10 0.01 -0.12 -0.04 0.93 0.88 2d7qA8 ILE 81 HD13 -0.26 -0.00 -0.19 -0.04 0.88 0.39 2d7qA8 LYS 82 H 0.04 0.47 0.32 -0.55 8.42 8.69 2d7qA8 LYS 82 HA 0.03 0.16 0.98 -0.75 4.32 4.74 2d7qA8 LYS 82 HB2 -0.03 -0.16 -0.03 -0.04 1.87 1.61 2d7qA8 LYS 82 HB3 -0.04 0.35 0.10 -0.04 1.79 2.16 2d7qA8 LYS 82 HG2 -0.26 0.07 -0.38 -0.04 1.46 0.85 2d7qA8 LYS 82 HG3 -0.13 -0.11 -0.38 -0.04 1.46 0.80 2d7qA8 LYS 82 HD2 -0.10 -0.13 -0.12 -0.04 1.69 1.30 2d7qA8 LYS 82 HD3 -0.15 0.16 -0.34 -0.04 1.68 1.32 2d7qA8 LYS 82 HE2 -0.27 -0.11 -0.20 -0.04 2.99 2.37 2d7qA8 LYS 82 HE3 -0.14 -0.06 -0.08 -0.04 2.99 2.68 2d7qA8 TYR 83 H 0.08 0.40 0.14 -0.55 8.29 8.36 2d7qA8 TYR 83 HA -0.02 0.27 0.68 -0.75 4.56 4.73 2d7qA8 TYR 83 HB2 0.01 0.06 -0.33 -0.04 3.06 2.76 2d7qA8 TYR 83 HB3 0.02 -0.04 -0.06 -0.04 2.98 2.85 2d7qA8 TYR 83 HD2 -0.00 -0.04 -0.18 -0.04 7.15 6.89 2d7qA8 TYR 83 HE2 0.04 -0.02 -0.27 -0.04 6.85 6.56 2d7qA8 GLY 84 H -0.50 0.35 0.14 -0.55 8.43 7.87 2d7qA8 GLY 84 HA2 -0.19 -0.04 0.35 -0.51 4.01 3.62 2d7qA8 GLY 84 HA3 -0.15 0.02 0.36 -0.51 4.01 3.73 2d7qA8 GLY 85 H -0.07 0.03 -0.52 -0.55 8.43 7.32 2d7qA8 GLY 85 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 2d7qA8 GLY 85 HA3 -0.01 0.13 0.42 -0.51 4.01 4.04 2d7qA8 PRO 86 HA -0.05 0.06 0.36 -0.51 4.44 4.31 2d7qA8 PRO 86 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2d7qA8 PRO 86 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2d7qA8 PRO 86 HG2 -0.01 0.05 -0.00 -0.04 2.03 2.03 2d7qA8 PRO 86 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2d7qA8 PRO 86 HD2 -0.01 0.14 0.20 -0.04 3.68 3.97 2d7qA8 PRO 86 HD3 -0.02 0.11 0.11 -0.04 3.65 3.81 2d7qA8 GLN 87 H -0.01 -0.02 -0.50 -0.55 8.47 7.38 2d7qA8 GLN 87 HA 0.01 0.11 0.52 -0.75 4.36 4.25 2d7qA8 GLN 87 HB2 0.05 0.03 0.05 -0.04 2.15 2.25 2d7qA8 GLN 87 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 2d7qA8 GLN 87 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.25 2d7qA8 GLN 87 HG3 0.03 0.03 -0.36 -0.04 2.39 2.04 2d7qA8 GLN 87 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 2d7qA8 GLN 87 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 2d7qA8 HIS 88 H 0.18 0.09 0.09 -0.55 8.41 8.22 2d7qA8 HIS 88 HA 0.02 0.14 0.61 -0.75 4.63 4.65 2d7qA8 HIS 88 HB2 -0.03 -0.01 0.05 -0.04 3.26 3.24 2d7qA8 HIS 88 HB3 -0.04 0.07 -0.17 -0.04 3.20 3.02 2d7qA8 HIS 88 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.88 2d7qA8 HIS 88 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.60 2d7qA8 ILE 89 H 0.09 0.34 0.28 -0.55 8.25 8.41 2d7qA8 ILE 89 HA 0.07 -0.01 0.34 -0.75 4.18 3.83 2d7qA8 ILE 89 HB 0.08 0.26 0.10 -0.04 1.89 2.29 2d7qA8 ILE 89 HG12 0.14 0.19 -0.05 -0.04 1.49 1.73 2d7qA8 ILE 89 HG13 0.15 -0.16 -0.23 -0.04 1.21 0.93 2d7qA8 ILE 89 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 2d7qA8 ILE 89 HD13 0.16 0.04 -0.29 -0.04 0.88 0.75 2d7qA8 VAL 90 H 0.05 0.21 0.11 -0.55 8.24 8.06 2d7qA8 VAL 90 HA 0.01 -0.02 0.41 -0.75 4.13 3.78 2d7qA8 VAL 90 HB 0.03 -0.06 0.19 -0.04 2.12 2.24 2d7qA8 VAL 90 HG13 0.05 0.07 0.14 -0.04 0.97 1.19 2d7qA8 VAL 90 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.88 2d7qA8 GLY 91 H -0.06 0.17 0.22 -0.55 8.43 8.22 2d7qA8 GLY 91 HA2 -0.14 -0.06 0.40 -0.51 4.01 3.70 2d7qA8 GLY 91 HA3 -0.07 0.14 0.92 -0.51 4.01 4.49 2d7qA8 SER 92 H -0.13 0.47 -0.19 -0.55 8.46 8.06 2d7qA8 SER 92 HA -0.79 0.09 0.26 -0.75 4.49 3.29 2d7qA8 SER 92 HB2 0.09 0.12 0.12 -0.04 3.95 4.24 2d7qA8 SER 92 HB3 0.23 -0.11 0.13 -0.04 3.93 4.13 2d7qA8 PRO 93 HA 0.03 0.01 0.41 -0.51 4.44 4.38 2d7qA8 PRO 93 HB2 -0.05 0.01 -0.09 -0.04 2.28 2.12 2d7qA8 PRO 93 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 2d7qA8 PRO 93 HG2 -0.16 0.03 -0.04 -0.04 2.03 1.82 2d7qA8 PRO 93 HG3 -0.24 -0.00 0.03 -0.04 2.03 1.78 2d7qA8 PRO 93 HD2 -0.26 0.13 0.28 -0.04 3.68 3.79 2d7qA8 PRO 93 HD3 -0.61 0.03 0.19 -0.04 3.65 3.21 2d7qA8 PHE 94 H 0.10 0.55 0.21 -0.55 8.34 8.65 2d7qA8 PHE 94 HA -0.04 0.22 1.01 -0.75 4.62 5.06 2d7qA8 PHE 94 HB2 -0.13 0.04 0.18 -0.04 3.15 3.19 2d7qA8 PHE 94 HB3 -0.11 0.06 -0.02 -0.04 3.06 2.95 2d7qA8 PHE 94 HD2 -0.07 0.01 -0.07 -0.04 7.28 7.11 2d7qA8 PHE 94 HE2 -0.03 -0.02 -0.09 -0.04 7.38 7.20 2d7qA8 PHE 94 HZ -0.02 0.00 -0.01 -0.04 7.32 7.25 2d7qA8 LYS 95 H 0.05 0.20 0.12 -0.55 8.42 8.24 2d7qA8 LYS 95 HA 0.06 0.12 0.80 -0.75 4.32 4.55 2d7qA8 LYS 95 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 2d7qA8 LYS 95 HB3 0.03 0.01 0.13 -0.04 1.79 1.91 2d7qA8 LYS 95 HG2 0.03 0.01 -0.25 -0.04 1.46 1.22 2d7qA8 LYS 95 HG3 0.02 0.01 -0.11 -0.04 1.46 1.33 2d7qA8 LYS 95 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 2d7qA8 LYS 95 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.54 2d7qA8 LYS 95 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 2d7qA8 LYS 95 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2d7qA8 ALA 96 H 0.10 0.64 0.37 -0.55 8.40 8.96 2d7qA8 ALA 96 HA 0.09 0.30 0.68 -0.75 4.34 4.65 2d7qA8 ALA 96 HB3 0.12 0.01 -0.02 -0.04 1.41 1.48 2d7qA8 LYS 97 H 0.09 0.44 -0.03 -0.55 8.42 8.37 2d7qA8 LYS 97 HA 0.11 0.21 1.06 -0.75 4.32 4.94 2d7qA8 LYS 97 HB2 0.05 -0.02 -0.01 -0.04 1.87 1.85 2d7qA8 LYS 97 HB3 0.06 0.07 0.20 -0.04 1.79 2.08 2d7qA8 LYS 97 HG2 0.06 0.06 -0.24 -0.04 1.46 1.30 2d7qA8 LYS 97 HG3 0.04 -0.05 -0.07 -0.04 1.46 1.35 2d7qA8 LYS 97 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 2d7qA8 LYS 97 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.54 2d7qA8 LYS 97 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2d7qA8 LYS 97 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2d7qA8 VAL 98 H 0.16 0.69 0.37 -0.55 8.24 8.92 2d7qA8 VAL 98 HA 0.09 0.12 0.89 -0.75 4.13 4.47 2d7qA8 VAL 98 HB 0.22 -0.02 0.12 -0.04 2.12 2.41 2d7qA8 VAL 98 HG13 0.08 0.03 -0.42 -0.04 0.97 0.63 2d7qA8 VAL 98 HG23 0.11 -0.02 -0.18 -0.04 0.95 0.82 2d7qA8 THR 99 H 0.06 0.75 0.39 -0.55 8.28 8.93 2d7qA8 THR 99 HA 0.05 0.16 0.96 -0.75 4.39 4.80 2d7qA8 THR 99 HB 0.04 0.04 0.01 -0.04 4.32 4.36 2d7qA8 THR 99 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 2d7qA8 GLY 100 H 0.03 0.10 0.14 -0.55 8.43 8.15 2d7qA8 GLY 100 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 2d7qA8 GLY 100 HA3 0.03 0.14 0.83 -0.51 4.01 4.50 2d7qA8 PRO 101 HA 0.02 -0.00 0.49 -0.51 4.44 4.44 2d7qA8 PRO 101 HB2 0.02 0.14 0.00 -0.04 2.28 2.40 2d7qA8 PRO 101 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 2d7qA8 PRO 101 HG2 0.02 0.07 0.08 -0.04 2.03 2.16 2d7qA8 PRO 101 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2d7qA8 PRO 101 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 2d7qA8 PRO 101 HD3 0.02 0.08 0.17 -0.04 3.65 3.88 2d7qA8 ARG 102 H 0.03 0.06 0.23 -0.55 8.46 8.22 2d7qA8 ARG 102 HA 0.05 -0.11 0.23 -0.75 4.34 3.76 2d7qA8 ARG 102 HB2 0.04 0.31 0.27 -0.04 1.90 2.48 2d7qA8 ARG 102 HB3 0.04 -0.10 0.31 -0.04 1.80 2.00 2d7qA8 ARG 102 HG2 0.02 0.02 0.01 -0.04 1.67 1.69 2d7qA8 ARG 102 HG3 0.02 -0.02 0.05 -0.04 1.67 1.69 2d7qA8 ARG 102 HD2 0.02 0.02 0.17 -0.04 3.22 3.40 2d7qA8 ARG 102 HD3 0.02 -0.14 0.08 -0.04 3.22 3.14 2d7qA8 LEU 103 H 0.04 0.07 0.09 -0.55 8.37 8.02 2d7qA8 LEU 103 HA 0.02 0.15 0.91 -0.75 4.35 4.68 2d7qA8 LEU 103 HB2 0.02 -0.13 -0.08 -0.04 1.64 1.42 2d7qA8 LEU 103 HB3 0.02 0.01 0.11 -0.04 1.64 1.73 2d7qA8 LEU 103 HG 0.02 0.30 -0.28 -0.04 1.64 1.65 2d7qA8 LEU 103 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 2d7qA8 LEU 103 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 2d7qA8 SER 104 H 0.02 0.23 0.23 -0.55 8.46 8.40 2d7qA8 SER 104 HA 0.02 0.18 0.67 -0.75 4.49 4.60 2d7qA8 SER 104 HB2 0.02 -0.10 0.10 -0.04 3.95 3.93 2d7qA8 SER 104 HB3 0.02 0.12 -0.09 -0.04 3.93 3.94 2d7qA8 GLY 105 H 0.02 0.15 0.09 -0.55 8.43 8.14 2d7qA8 GLY 105 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2d7qA8 GLY 105 HA3 0.01 0.18 0.60 -0.51 4.01 4.28 2d7qA8 SER 106 H 0.01 0.21 0.13 -0.55 8.46 8.26 2d7qA8 SER 106 HA 0.01 0.19 0.84 -0.75 4.49 4.77 2d7qA8 SER 106 HB2 0.01 0.01 -0.06 -0.04 3.95 3.87 2d7qA8 SER 106 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 2d7qA8 GLY 107 H 0.00 0.12 0.09 -0.55 8.43 8.10 2d7qA8 GLY 107 HA2 -0.00 0.08 0.43 -0.51 4.01 4.00 2d7qA8 GLY 107 HA3 0.00 0.02 0.34 -0.51 4.01 3.85 2d7qA8 PRO 108 HA 0.00 0.04 0.43 -0.51 4.44 4.40 2d7qA8 PRO 108 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 2d7qA8 PRO 108 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2d7qA8 PRO 108 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2d7qA8 PRO 108 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2d7qA8 PRO 108 HD2 0.00 -0.07 0.13 -0.04 3.68 3.69 2d7qA8 PRO 108 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 2d7qA8 SER 109 H 0.00 0.16 0.23 -0.55 8.46 8.30 2d7qA8 SER 109 HA 0.00 0.03 0.28 -0.75 4.49 4.06 2d7qA8 SER 109 HB2 0.00 -0.05 0.17 -0.04 3.95 4.03 2d7qA8 SER 109 HB3 0.00 0.01 -0.02 -0.04 3.93 3.89 2d7qA8 SER 110 H 0.00 0.13 0.10 -0.55 8.46 8.15 2d7qA8 SER 110 HA 0.00 0.13 0.79 -0.75 4.49 4.66 2d7qA8 SER 110 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 2d7qA8 SER 110 HB3 0.00 0.04 0.06 -0.04 3.93 4.00 2d7qA8 GLY 111 H 0.00 0.25 -0.24 -0.55 8.43 7.89 2d7qA8 GLY 111 HA2 0.00 0.04 0.14 -0.51 4.01 3.68 2d7qA8 GLY 111 HA3 0.00 0.09 0.17 -0.51 4.01 3.77