============================================================================= 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 6.776 -1.816 9.473 -99.200 -91.000 PHE 32 1.000 1.444 0.569 2.422 -99.200 -91.000 HIS 65 0.900 9.534 -4.968 -2.112 -99.200 -91.000 TYR 69 0.840 -2.173 6.266 0.376 -99.200 -91.000 TYR 77 0.840 -8.619 6.319 -1.135 -99.200 -91.000 TYR 83 0.840 7.359 -11.127 -0.861 -99.200 -91.000 HIS 88 0.900 -5.689 -10.208 -0.878 -99.200 -91.000 PHE 94 1.000 -2.628 -4.860 6.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7qA10 GLY 1 HA2 -0.00 -0.06 0.12 -0.51 4.01 3.55 2d7qA10 GLY 1 HA3 -0.00 -0.13 0.21 -0.51 4.01 3.58 2d7qA10 SER 2 H -0.00 0.04 0.04 -0.55 8.46 7.99 2d7qA10 SER 2 HA -0.00 -0.07 0.31 -0.75 4.49 3.98 2d7qA10 SER 2 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 2d7qA10 SER 2 HB3 -0.00 -0.00 -0.12 -0.04 3.93 3.76 2d7qA10 SER 3 H -0.00 -0.01 0.12 -0.55 8.46 8.02 2d7qA10 SER 3 HA -0.00 0.22 0.57 -0.75 4.49 4.52 2d7qA10 SER 3 HB2 -0.00 -0.13 0.15 -0.04 3.95 3.93 2d7qA10 SER 3 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 2d7qA10 GLY 4 H -0.00 -0.04 -0.08 -0.55 8.43 7.76 2d7qA10 GLY 4 HA2 -0.00 0.20 0.53 -0.51 4.01 4.22 2d7qA10 GLY 4 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 2d7qA10 SER 5 H -0.00 0.21 0.07 -0.55 8.46 8.19 2d7qA10 SER 5 HA -0.01 0.03 0.44 -0.75 4.49 4.20 2d7qA10 SER 5 HB2 -0.01 0.23 -0.07 -0.04 3.95 4.06 2d7qA10 SER 5 HB3 -0.00 -0.03 -0.10 -0.04 3.93 3.76 2d7qA10 SER 6 H -0.01 0.19 0.08 -0.55 8.46 8.18 2d7qA10 SER 6 HA -0.01 0.15 0.95 -0.75 4.49 4.83 2d7qA10 SER 6 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.86 2d7qA10 SER 6 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2d7qA10 GLY 7 H -0.01 0.13 0.13 -0.55 8.43 8.13 2d7qA10 GLY 7 HA2 -0.00 0.04 0.38 -0.51 4.01 3.92 2d7qA10 GLY 7 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 2d7qA10 ALA 8 H -0.00 0.03 -0.01 -0.55 8.40 7.87 2d7qA10 ALA 8 HA -0.02 0.10 0.55 -0.75 4.34 4.21 2d7qA10 ALA 8 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 2d7qA10 GLY 9 H 0.01 0.22 0.19 -0.55 8.43 8.31 2d7qA10 GLY 9 HA2 0.05 0.23 0.89 -0.51 4.01 4.67 2d7qA10 GLY 9 HA3 0.08 0.01 0.39 -0.51 4.01 3.98 2d7qA10 ASP 10 H 0.14 0.18 0.03 -0.55 8.40 8.22 2d7qA10 ASP 10 HA 0.06 0.22 0.95 -0.75 4.63 5.10 2d7qA10 ASP 10 HB2 0.05 0.02 0.20 -0.04 2.71 2.94 2d7qA10 ASP 10 HB3 0.04 -0.05 0.08 -0.04 2.70 2.73 2d7qA10 PRO 11 HA 0.10 0.11 0.39 -0.51 4.44 4.52 2d7qA10 PRO 11 HB2 0.07 -0.01 -0.05 -0.04 2.28 2.25 2d7qA10 PRO 11 HB3 0.10 0.20 -0.01 -0.04 2.02 2.28 2d7qA10 PRO 11 HG2 0.05 -0.05 0.09 -0.04 2.03 2.08 2d7qA10 PRO 11 HG3 0.06 0.12 0.01 -0.04 2.03 2.17 2d7qA10 PRO 11 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 2d7qA10 PRO 11 HD3 0.08 0.27 -0.10 -0.04 3.65 3.85 2d7qA10 GLY 12 H 0.04 0.18 -0.06 -0.55 8.43 8.04 2d7qA10 GLY 12 HA2 0.03 0.03 0.43 -0.51 4.01 3.99 2d7qA10 GLY 12 HA3 0.03 0.04 0.29 -0.51 4.01 3.86 2d7qA10 LEU 13 H 0.02 0.13 -0.69 -0.55 8.37 7.28 2d7qA10 LEU 13 HA 0.01 0.14 0.65 -0.75 4.35 4.40 2d7qA10 LEU 13 HB2 0.01 0.10 -0.09 -0.04 1.64 1.62 2d7qA10 LEU 13 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 2d7qA10 LEU 13 HG 0.02 -0.10 -0.10 -0.04 1.64 1.42 2d7qA10 LEU 13 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 2d7qA10 LEU 13 HD23 0.02 0.02 -0.19 -0.04 0.89 0.69 2d7qA10 VAL 14 H 0.01 0.54 -0.46 -0.55 8.24 7.78 2d7qA10 VAL 14 HA -0.06 0.28 1.04 -0.75 4.13 4.63 2d7qA10 VAL 14 HB -0.05 0.03 0.15 -0.04 2.12 2.21 2d7qA10 VAL 14 HG13 -0.23 -0.01 -0.24 -0.04 0.97 0.45 2d7qA10 VAL 14 HG23 -0.32 0.04 -0.09 -0.04 0.95 0.54 2d7qA10 SER 15 H 0.01 0.44 0.23 -0.55 8.46 8.59 2d7qA10 SER 15 HA 0.10 0.22 0.73 -0.75 4.49 4.80 2d7qA10 SER 15 HB2 0.11 -0.08 -0.05 -0.04 3.95 3.88 2d7qA10 SER 15 HB3 0.14 0.02 0.09 -0.04 3.93 4.14 2d7qA10 ALA 16 H 0.05 0.27 0.16 -0.55 8.40 8.33 2d7qA10 ALA 16 HA -0.16 0.18 1.21 -0.75 4.34 4.82 2d7qA10 ALA 16 HB3 -0.35 -0.01 -0.08 -0.04 1.41 0.93 2d7qA10 TYR 17 H -0.51 0.80 0.42 -0.55 8.29 8.45 2d7qA10 TYR 17 HA -0.10 0.19 0.97 -0.75 4.56 4.87 2d7qA10 TYR 17 HB2 -0.00 -0.01 0.07 -0.04 3.06 3.07 2d7qA10 TYR 17 HB3 -0.01 0.06 -0.07 -0.04 2.98 2.92 2d7qA10 TYR 17 HD2 0.01 0.01 -0.14 -0.04 7.15 6.98 2d7qA10 TYR 17 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2d7qA10 GLY 18 H 0.08 0.24 0.22 -0.55 8.43 8.43 2d7qA10 GLY 18 HA2 0.14 0.10 0.46 -0.51 4.01 4.20 2d7qA10 GLY 18 HA3 0.13 0.09 0.88 -0.51 4.01 4.60 2d7qA10 PRO 19 HA 0.05 0.10 0.51 -0.51 4.44 4.59 2d7qA10 PRO 19 HB2 0.03 0.11 0.09 -0.04 2.28 2.47 2d7qA10 PRO 19 HB3 0.04 0.02 0.18 -0.04 2.02 2.21 2d7qA10 PRO 19 HG2 0.03 0.05 0.15 -0.04 2.03 2.22 2d7qA10 PRO 19 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 2d7qA10 PRO 19 HD2 0.08 0.23 0.39 -0.04 3.68 4.34 2d7qA10 PRO 19 HD3 0.07 0.11 0.25 -0.04 3.65 4.03 2d7qA10 GLY 20 H 0.16 0.21 -0.39 -0.55 8.43 7.86 2d7qA10 GLY 20 HA2 0.21 0.09 0.29 -0.51 4.01 4.08 2d7qA10 GLY 20 HA3 0.45 0.02 -0.05 -0.51 4.01 3.93 2d7qA10 LEU 21 H -0.01 0.17 -0.36 -0.55 8.37 7.62 2d7qA10 LEU 21 HA -0.15 0.12 0.37 -0.75 4.35 3.93 2d7qA10 LEU 21 HB2 -0.21 0.03 0.04 -0.04 1.64 1.47 2d7qA10 LEU 21 HB3 -0.36 0.03 -0.08 -0.04 1.64 1.19 2d7qA10 LEU 21 HG -0.70 -0.14 -0.20 -0.04 1.64 0.56 2d7qA10 LEU 21 HD13 -0.60 -0.03 -0.28 -0.04 0.93 -0.02 2d7qA10 LEU 21 HD23 -1.57 0.01 -0.17 -0.04 0.89 -0.88 2d7qA10 GLU 22 H 0.02 0.15 -0.04 -0.55 8.60 8.18 2d7qA10 GLU 22 HA 0.07 0.16 0.52 -0.75 4.29 4.29 2d7qA10 GLU 22 HB2 0.05 -0.02 0.16 -0.04 2.09 2.23 2d7qA10 GLU 22 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 2d7qA10 GLU 22 HG2 0.06 -0.03 0.05 -0.04 2.34 2.38 2d7qA10 GLU 22 HG3 0.05 -0.05 0.06 -0.04 2.34 2.37 2d7qA10 GLY 23 H 0.09 0.09 -0.59 -0.55 8.43 7.47 2d7qA10 GLY 23 HA2 0.14 -0.04 0.08 -0.51 4.01 3.68 2d7qA10 GLY 23 HA3 0.10 0.28 0.81 -0.51 4.01 4.68 2d7qA10 GLY 24 H 0.09 0.06 -0.04 -0.55 8.43 7.99 2d7qA10 GLY 24 HA2 0.04 0.12 0.57 -0.51 4.01 4.23 2d7qA10 GLY 24 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 2d7qA10 THR 25 H 0.01 0.25 0.19 -0.55 8.28 8.18 2d7qA10 THR 25 HA 0.04 0.26 1.01 -0.75 4.39 4.94 2d7qA10 THR 25 HB 0.00 -0.05 0.01 -0.04 4.32 4.25 2d7qA10 THR 25 HG23 0.01 0.10 0.02 -0.04 1.22 1.32 2d7qA10 THR 26 H 0.04 0.61 0.25 -0.55 8.28 8.63 2d7qA10 THR 26 HA 0.05 -0.04 0.31 -0.75 4.39 3.96 2d7qA10 THR 26 HB 0.04 0.04 -0.24 -0.04 4.32 4.12 2d7qA10 THR 26 HG23 0.07 0.01 -0.58 -0.04 1.22 0.68 2d7qA10 GLY 27 H 0.02 0.48 0.22 -0.55 8.43 8.60 2d7qA10 GLY 27 HA2 -0.00 0.06 0.33 -0.51 4.01 3.88 2d7qA10 GLY 27 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 2d7qA10 VAL 28 H -0.03 0.21 -0.35 -0.55 8.24 7.51 2d7qA10 VAL 28 HA -0.05 0.12 0.91 -0.75 4.13 4.36 2d7qA10 VAL 28 HB -0.04 0.10 0.11 -0.04 2.12 2.25 2d7qA10 VAL 28 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.73 2d7qA10 VAL 28 HG23 -0.01 0.07 -0.28 -0.04 0.95 0.69 2d7qA10 SER 29 H -0.08 0.15 0.03 -0.55 8.46 8.02 2d7qA10 SER 29 HA -0.19 0.16 0.43 -0.75 4.49 4.14 2d7qA10 SER 29 HB2 -0.11 0.00 -0.03 -0.04 3.95 3.77 2d7qA10 SER 29 HB3 -0.08 -0.00 0.07 -0.04 3.93 3.87 2d7qA10 SER 30 H -0.53 0.50 0.50 -0.55 8.46 8.38 2d7qA10 SER 30 HA -0.19 0.11 0.91 -0.75 4.49 4.57 2d7qA10 SER 30 HB2 -1.05 -0.04 0.08 -0.04 3.95 2.90 2d7qA10 SER 30 HB3 -0.16 -0.07 -0.06 -0.04 3.93 3.60 2d7qA10 GLU 31 H -0.08 0.21 0.23 -0.55 8.60 8.42 2d7qA10 GLU 31 HA -0.16 0.30 0.87 -0.75 4.29 4.54 2d7qA10 GLU 31 HB2 -0.21 0.02 0.01 -0.04 2.09 1.87 2d7qA10 GLU 31 HB3 -0.15 -0.03 -0.17 -0.04 1.99 1.59 2d7qA10 GLU 31 HG2 -0.08 0.00 -0.06 -0.04 2.34 2.17 2d7qA10 GLU 31 HG3 -0.07 -0.03 -0.27 -0.04 2.34 1.93 2d7qA10 PHE 32 H -0.56 0.40 0.31 -0.55 8.34 7.93 2d7qA10 PHE 32 HA -0.08 0.09 0.76 -0.75 4.62 4.64 2d7qA10 PHE 32 HB2 -0.18 0.16 -0.21 -0.04 3.15 2.88 2d7qA10 PHE 32 HB3 -0.07 -0.18 -0.23 -0.04 3.06 2.55 2d7qA10 PHE 32 HD2 -0.06 -0.03 -0.47 -0.04 7.28 6.68 2d7qA10 PHE 32 HE2 -0.01 0.03 -0.24 -0.04 7.38 7.12 2d7qA10 PHE 32 HZ -0.03 -0.00 -0.20 -0.04 7.32 7.05 2d7qA10 ILE 33 H -0.19 0.68 0.42 -0.55 8.25 8.61 2d7qA10 ILE 33 HA -0.16 0.22 1.01 -0.75 4.18 4.49 2d7qA10 ILE 33 HB -0.81 0.05 0.17 -0.04 1.89 1.25 2d7qA10 ILE 33 HG12 -0.08 -0.01 -0.10 -0.04 1.49 1.26 2d7qA10 ILE 33 HG13 -0.07 -0.04 -0.14 -0.04 1.21 0.93 2d7qA10 ILE 33 HG23 -0.22 -0.04 -0.23 -0.04 0.93 0.40 2d7qA10 ILE 33 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.88 2d7qA10 VAL 34 H -0.08 0.58 0.29 -0.55 8.24 8.48 2d7qA10 VAL 34 HA -0.12 0.18 1.11 -0.75 4.13 4.55 2d7qA10 VAL 34 HB 0.06 -0.09 0.22 -0.04 2.12 2.27 2d7qA10 VAL 34 HG13 -0.03 0.04 -0.26 -0.04 0.97 0.68 2d7qA10 VAL 34 HG23 0.14 -0.02 -0.27 -0.04 0.95 0.76 2d7qA10 ASN 35 H -0.04 0.40 0.27 -0.55 8.53 8.62 2d7qA10 ASN 35 HA 0.05 0.22 0.67 -0.75 4.76 4.94 2d7qA10 ASN 35 HB2 0.27 -0.01 0.15 -0.04 2.88 3.24 2d7qA10 ASN 35 HB3 0.17 0.09 0.25 -0.04 2.79 3.26 2d7qA10 ASN 35 HD21 0.08 0.07 0.09 -0.04 7.03 7.23 2d7qA10 ASN 35 HD22 0.04 -0.08 0.02 -0.04 7.74 7.68 2d7qA10 THR 36 H -0.00 0.30 0.51 -0.55 8.28 8.53 2d7qA10 THR 36 HA -0.23 0.22 0.86 -0.75 4.39 4.49 2d7qA10 THR 36 HB -0.43 -0.03 -0.01 -0.04 4.32 3.81 2d7qA10 THR 36 HG23 -0.47 0.03 -0.18 -0.04 1.22 0.55 2d7qA10 LEU 37 H 0.00 0.11 0.11 -0.55 8.37 8.05 2d7qA10 LEU 37 HA 0.02 0.09 0.32 -0.75 4.35 4.03 2d7qA10 LEU 37 HB2 0.02 -0.09 0.13 -0.04 1.64 1.66 2d7qA10 LEU 37 HB3 0.02 0.06 0.01 -0.04 1.64 1.68 2d7qA10 LEU 37 HG 0.02 0.04 0.04 -0.04 1.64 1.70 2d7qA10 LEU 37 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 2d7qA10 LEU 37 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 2d7qA10 ASN 38 H 0.01 0.06 -0.15 -0.55 8.53 7.90 2d7qA10 ASN 38 HA 0.01 -0.01 0.29 -0.75 4.76 4.29 2d7qA10 ASN 38 HB2 0.00 0.15 0.09 -0.04 2.88 3.08 2d7qA10 ASN 38 HB3 0.01 0.01 -0.00 -0.04 2.79 2.76 2d7qA10 ASN 38 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2d7qA10 ASN 38 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2d7qA10 ALA 39 H -0.03 0.10 -0.64 -0.55 8.40 7.28 2d7qA10 ALA 39 HA 0.02 -0.04 0.43 -0.75 4.34 4.00 2d7qA10 ALA 39 HB3 -0.02 0.01 0.04 -0.04 1.41 1.41 2d7qA10 GLY 40 H 0.04 0.36 -0.02 -0.55 8.43 8.27 2d7qA10 GLY 40 HA2 0.05 0.03 0.37 -0.51 4.01 3.94 2d7qA10 GLY 40 HA3 0.06 0.14 0.89 -0.51 4.01 4.60 2d7qA10 SER 41 H 0.16 0.26 -0.05 -0.55 8.46 8.28 2d7qA10 SER 41 HA 0.18 0.06 0.44 -0.75 4.49 4.43 2d7qA10 SER 41 HB2 0.07 -0.06 0.08 -0.04 3.95 3.99 2d7qA10 SER 41 HB3 0.07 0.21 -0.12 -0.04 3.93 4.05 2d7qA10 GLY 42 H 0.11 0.21 0.15 -0.55 8.43 8.35 2d7qA10 GLY 42 HA2 -0.16 0.04 0.34 -0.51 4.01 3.71 2d7qA10 GLY 42 HA3 -0.49 0.14 0.70 -0.51 4.01 3.85 2d7qA10 ALA 43 H -0.37 0.08 0.19 -0.55 8.40 7.75 2d7qA10 ALA 43 HA -0.15 0.16 0.62 -0.75 4.34 4.22 2d7qA10 ALA 43 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34 2d7qA10 LEU 44 H -0.12 0.21 0.17 -0.55 8.37 8.08 2d7qA10 LEU 44 HA -0.01 0.32 0.89 -0.75 4.35 4.80 2d7qA10 LEU 44 HB2 -0.10 0.07 -0.11 -0.04 1.64 1.46 2d7qA10 LEU 44 HB3 -0.37 -0.06 0.03 -0.04 1.64 1.20 2d7qA10 LEU 44 HG -0.02 -0.01 -0.45 -0.04 1.64 1.12 2d7qA10 LEU 44 HD13 0.05 0.04 -0.01 -0.04 0.93 0.96 2d7qA10 LEU 44 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.59 2d7qA10 SER 45 H -0.01 0.50 0.18 -0.55 8.46 8.59 2d7qA10 SER 45 HA -0.02 0.16 0.97 -0.75 4.49 4.86 2d7qA10 SER 45 HB2 -0.04 -0.03 -0.15 -0.04 3.95 3.69 2d7qA10 SER 45 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.85 2d7qA10 VAL 46 H 0.01 0.21 0.14 -0.55 8.24 8.05 2d7qA10 VAL 46 HA 0.06 0.27 0.94 -0.75 4.13 4.64 2d7qA10 VAL 46 HB 0.04 -0.03 -0.01 -0.04 2.12 2.08 2d7qA10 VAL 46 HG13 0.14 -0.01 -0.21 -0.04 0.97 0.85 2d7qA10 VAL 46 HG23 0.09 0.01 -0.40 -0.04 0.95 0.60 2d7qA10 THR 47 H 0.05 0.34 0.17 -0.55 8.28 8.29 2d7qA10 THR 47 HA 0.02 0.12 0.76 -0.75 4.39 4.54 2d7qA10 THR 47 HB 0.02 0.02 0.01 -0.04 4.32 4.33 2d7qA10 THR 47 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 2d7qA10 ILE 48 H 0.02 0.21 0.16 -0.55 8.25 8.09 2d7qA10 ILE 48 HA 0.03 0.41 0.85 -0.75 4.18 4.71 2d7qA10 ILE 48 HB -0.04 -0.05 -0.02 -0.04 1.89 1.74 2d7qA10 ILE 48 HG12 -0.13 0.09 -0.24 -0.04 1.49 1.17 2d7qA10 ILE 48 HG13 -0.03 -0.13 -0.75 -0.04 1.21 0.26 2d7qA10 ILE 48 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.63 2d7qA10 ILE 48 HD13 -0.33 -0.01 -0.23 -0.04 0.88 0.27 2d7qA10 ASP 49 H 0.08 0.30 0.11 -0.55 8.40 8.34 2d7qA10 ASP 49 HA 0.06 0.14 0.94 -0.75 4.63 5.01 2d7qA10 ASP 49 HB2 0.03 0.01 -0.08 -0.04 2.71 2.64 2d7qA10 ASP 49 HB3 0.01 -0.03 0.20 -0.04 2.70 2.85 2d7qA10 GLY 50 H 0.05 0.18 0.02 -0.55 8.43 8.14 2d7qA10 GLY 50 HA2 -0.31 0.35 0.76 -0.51 4.01 4.29 2d7qA10 GLY 50 HA3 -0.86 0.01 0.22 -0.51 4.01 2.87 2d7qA10 PRO 51 HA -0.07 0.09 0.41 -0.51 4.44 4.36 2d7qA10 PRO 51 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.19 2d7qA10 PRO 51 HB3 -0.09 0.02 0.08 -0.04 2.02 1.99 2d7qA10 PRO 51 HG2 -0.08 0.04 -0.15 -0.04 2.03 1.80 2d7qA10 PRO 51 HG3 -0.15 0.13 -0.21 -0.04 2.03 1.76 2d7qA10 PRO 51 HD2 -1.15 0.11 0.06 -0.04 3.68 2.67 2d7qA10 PRO 51 HD3 -0.46 0.04 0.09 -0.04 3.65 3.28 2d7qA10 SER 52 H 0.02 0.11 -0.42 -0.55 8.46 7.63 2d7qA10 SER 52 HA 0.05 0.09 0.52 -0.75 4.49 4.40 2d7qA10 SER 52 HB2 0.12 -0.10 -0.16 -0.04 3.95 3.76 2d7qA10 SER 52 HB3 0.08 0.07 -0.03 -0.04 3.93 4.00 2d7qA10 LYS 53 H 0.06 0.11 0.09 -0.55 8.42 8.12 2d7qA10 LYS 53 HA 0.08 0.03 0.37 -0.75 4.32 4.04 2d7qA10 LYS 53 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 2d7qA10 LYS 53 HB3 0.04 0.08 -0.02 -0.04 1.79 1.84 2d7qA10 LYS 53 HG2 0.03 0.03 0.05 -0.04 1.46 1.52 2d7qA10 LYS 53 HG3 0.04 0.02 0.10 -0.04 1.46 1.57 2d7qA10 LYS 53 HD2 0.03 0.03 0.03 -0.04 1.69 1.73 2d7qA10 LYS 53 HD3 0.04 -0.08 0.09 -0.04 1.68 1.68 2d7qA10 LYS 53 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 2d7qA10 LYS 53 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2d7qA10 VAL 54 H 0.04 0.15 0.21 -0.55 8.24 8.09 2d7qA10 VAL 54 HA 0.03 0.26 0.94 -0.75 4.13 4.60 2d7qA10 VAL 54 HB -0.02 -0.04 -0.07 -0.04 2.12 1.95 2d7qA10 VAL 54 HG13 -0.22 0.04 -0.24 -0.04 0.97 0.51 2d7qA10 VAL 54 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 2d7qA10 GLN 55 H 0.04 0.25 0.14 -0.55 8.47 8.35 2d7qA10 GLN 55 HA 0.02 0.18 0.88 -0.75 4.36 4.69 2d7qA10 GLN 55 HB2 0.02 0.02 0.06 -0.04 2.15 2.20 2d7qA10 GLN 55 HB3 0.02 -0.03 0.23 -0.04 2.02 2.19 2d7qA10 GLN 55 HG2 0.01 0.09 -0.11 -0.04 2.40 2.35 2d7qA10 GLN 55 HG3 0.01 0.00 0.01 -0.04 2.39 2.38 2d7qA10 GLN 55 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2d7qA10 GLN 55 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 2d7qA10 LEU 56 H 0.02 0.23 0.07 -0.55 8.37 8.14 2d7qA10 LEU 56 HA 0.07 0.31 0.83 -0.75 4.35 4.81 2d7qA10 LEU 56 HB2 0.02 -0.03 -0.15 -0.04 1.64 1.45 2d7qA10 LEU 56 HB3 0.03 -0.05 -0.14 -0.04 1.64 1.44 2d7qA10 LEU 56 HG 0.01 0.00 0.07 -0.04 1.64 1.69 2d7qA10 LEU 56 HD13 0.01 0.01 -0.31 -0.04 0.93 0.60 2d7qA10 LEU 56 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 2d7qA10 ASP 57 H -0.01 0.44 0.24 -0.55 8.40 8.52 2d7qA10 ASP 57 HA -0.01 0.13 0.90 -0.75 4.63 4.89 2d7qA10 ASP 57 HB2 -0.02 0.07 -0.13 -0.04 2.71 2.59 2d7qA10 ASP 57 HB3 -0.03 -0.09 0.10 -0.04 2.70 2.63 2d7qA10 CYS 58 H -0.01 0.17 0.13 -0.55 8.50 8.25 2d7qA10 CYS 58 HA -0.04 0.18 0.87 -0.75 4.58 4.84 2d7qA10 CYS 58 HB2 0.03 0.05 0.04 -0.04 2.97 3.05 2d7qA10 CYS 58 HB3 0.01 -0.02 0.06 -0.04 2.97 2.98 2d7qA10 ARG 59 H -0.04 0.77 0.45 -0.55 8.46 9.09 2d7qA10 ARG 59 HA -0.03 0.16 0.90 -0.75 4.34 4.61 2d7qA10 ARG 59 HB2 -0.04 0.04 -0.05 -0.04 1.90 1.81 2d7qA10 ARG 59 HB3 -0.06 0.00 -0.06 -0.04 1.80 1.65 2d7qA10 ARG 59 HG2 -0.05 -0.02 -0.43 -0.04 1.67 1.13 2d7qA10 ARG 59 HG3 -0.04 -0.12 0.12 -0.04 1.67 1.58 2d7qA10 ARG 59 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2d7qA10 ARG 59 HD3 -0.05 -0.04 -0.10 -0.04 3.22 2.99 2d7qA10 GLU 60 H -0.05 0.15 0.18 -0.55 8.60 8.33 2d7qA10 GLU 60 HA -0.15 0.15 0.84 -0.75 4.29 4.37 2d7qA10 GLU 60 HB2 -0.10 0.07 0.07 -0.04 2.09 2.09 2d7qA10 GLU 60 HB3 -0.07 0.01 0.11 -0.04 1.99 1.99 2d7qA10 GLU 60 HG2 -0.04 -0.05 0.18 -0.04 2.34 2.38 2d7qA10 GLU 60 HG3 -0.05 0.01 -0.08 -0.04 2.34 2.17 2d7qA10 CYS 61 H -0.15 0.40 0.22 -0.55 8.50 8.42 2d7qA10 CYS 61 HA -0.05 0.28 0.88 -0.75 4.58 4.94 2d7qA10 CYS 61 HB2 -0.03 0.00 -0.03 -0.04 2.97 2.87 2d7qA10 CYS 61 HB3 -0.06 0.09 -0.22 -0.04 2.97 2.74 2d7qA10 PRO 62 HA -0.02 0.14 0.41 -0.51 4.44 4.46 2d7qA10 PRO 62 HB2 -0.00 0.05 0.08 -0.04 2.28 2.37 2d7qA10 PRO 62 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2d7qA10 PRO 62 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2d7qA10 PRO 62 HG3 -0.01 0.07 0.05 -0.04 2.03 2.11 2d7qA10 PRO 62 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 2d7qA10 PRO 62 HD3 -0.02 0.20 0.16 -0.04 3.65 3.95 2d7qA10 GLU 63 H -0.01 -0.05 -0.79 -0.55 8.60 7.20 2d7qA10 GLU 63 HA 0.03 0.25 0.87 -0.75 4.29 4.69 2d7qA10 GLU 63 HB2 0.04 -0.04 -0.09 -0.04 2.09 1.96 2d7qA10 GLU 63 HB3 0.11 -0.01 0.04 -0.04 1.99 2.09 2d7qA10 GLU 63 HG2 0.04 -0.03 -0.32 -0.04 2.34 1.98 2d7qA10 GLU 63 HG3 0.10 0.01 -0.08 -0.04 2.34 2.32 2d7qA10 GLY 64 H -0.04 0.32 -0.21 -0.55 8.43 7.96 2d7qA10 GLY 64 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 2d7qA10 GLY 64 HA3 0.05 0.24 0.99 -0.51 4.01 4.78 2d7qA10 HIS 65 H 0.08 0.39 0.24 -0.55 8.41 8.58 2d7qA10 HIS 65 HA -0.02 0.16 1.02 -0.75 4.63 5.03 2d7qA10 HIS 65 HB2 0.01 -0.01 0.08 -0.04 3.26 3.30 2d7qA10 HIS 65 HB3 0.00 0.05 0.01 -0.04 3.20 3.22 2d7qA10 HIS 65 HD2 0.05 -0.11 -0.26 -0.04 6.97 6.60 2d7qA10 HIS 65 HE1 0.05 -0.03 0.01 -0.04 7.75 7.74 2d7qA10 VAL 66 H -0.03 0.57 0.31 -0.55 8.24 8.55 2d7qA10 VAL 66 HA -0.16 0.34 1.13 -0.75 4.13 4.68 2d7qA10 VAL 66 HB -0.08 -0.11 -0.16 -0.04 2.12 1.73 2d7qA10 VAL 66 HG13 -0.08 0.03 -0.17 -0.04 0.97 0.72 2d7qA10 VAL 66 HG23 -0.15 0.06 -0.08 -0.04 0.95 0.73 2d7qA10 VAL 67 H -0.47 0.37 0.28 -0.55 8.24 7.87 2d7qA10 VAL 67 HA -0.16 0.36 0.99 -0.75 4.13 4.57 2d7qA10 VAL 67 HB -0.70 -0.03 -0.02 -0.04 2.12 1.33 2d7qA10 VAL 67 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.60 2d7qA10 VAL 67 HG23 -0.08 0.02 -0.27 -0.04 0.95 0.58 2d7qA10 THR 68 H -0.10 0.62 0.31 -0.55 8.28 8.56 2d7qA10 THR 68 HA -0.15 0.26 1.07 -0.75 4.39 4.82 2d7qA10 THR 68 HB -0.07 -0.01 0.08 -0.04 4.32 4.28 2d7qA10 THR 68 HG23 -0.12 0.01 -0.22 -0.04 1.22 0.86 2d7qA10 TYR 69 H -0.24 0.89 0.37 -0.55 8.29 8.76 2d7qA10 TYR 69 HA -0.06 0.45 0.87 -0.75 4.56 5.06 2d7qA10 TYR 69 HB2 -0.08 -0.10 -0.21 -0.04 3.06 2.63 2d7qA10 TYR 69 HB3 -0.06 -0.07 -0.30 -0.04 2.98 2.51 2d7qA10 TYR 69 HD2 -0.09 -0.05 -0.35 -0.04 7.15 6.62 2d7qA10 TYR 69 HE2 -0.04 -0.04 -0.19 -0.04 6.85 6.53 2d7qA10 THR 70 H 0.12 0.15 0.05 -0.55 8.28 8.04 2d7qA10 THR 70 HA -0.15 0.22 0.84 -0.75 4.39 4.54 2d7qA10 THR 70 HB 0.00 -0.04 0.09 -0.04 4.32 4.32 2d7qA10 THR 70 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.01 2d7qA10 PRO 71 HA -0.05 0.04 0.43 -0.51 4.44 4.35 2d7qA10 PRO 71 HB2 0.09 0.00 -0.14 -0.04 2.28 2.20 2d7qA10 PRO 71 HB3 0.07 0.05 -0.02 -0.04 2.02 2.08 2d7qA10 PRO 71 HG2 0.01 -0.35 0.28 -0.04 2.03 1.93 2d7qA10 PRO 71 HG3 0.00 0.26 0.05 -0.04 2.03 2.30 2d7qA10 PRO 71 HD2 -0.09 0.04 0.05 -0.04 3.68 3.64 2d7qA10 PRO 71 HD3 -0.21 0.19 0.07 -0.04 3.65 3.66 2d7qA10 MET 72 H 0.10 0.17 0.21 -0.55 8.47 8.40 2d7qA10 MET 72 HA 0.05 0.41 0.74 -0.75 4.52 4.96 2d7qA10 MET 72 HB2 0.05 -0.03 0.05 -0.04 2.15 2.19 2d7qA10 MET 72 HB3 0.07 0.09 0.11 -0.04 2.03 2.25 2d7qA10 MET 72 HG2 0.10 0.10 -0.11 -0.04 2.63 2.68 2d7qA10 MET 72 HG3 0.15 -0.07 -0.14 -0.04 2.56 2.46 2d7qA10 MET 72 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 2d7qA10 ALA 73 H 0.21 0.09 -0.02 -0.55 8.40 8.14 2d7qA10 ALA 73 HA 0.08 0.10 0.52 -0.75 4.34 4.29 2d7qA10 ALA 73 HB3 0.07 -0.00 -0.17 -0.04 1.41 1.26 2d7qA10 PRO 74 HA 0.12 0.07 0.36 -0.51 4.44 4.49 2d7qA10 PRO 74 HB2 0.04 -0.01 0.06 -0.04 2.28 2.33 2d7qA10 PRO 74 HB3 0.06 0.05 0.01 -0.04 2.02 2.10 2d7qA10 PRO 74 HG2 0.03 -0.03 0.16 -0.04 2.03 2.14 2d7qA10 PRO 74 HG3 0.04 0.16 0.16 -0.04 2.03 2.34 2d7qA10 PRO 74 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 2d7qA10 PRO 74 HD3 0.06 0.16 -0.05 -0.04 3.65 3.77 2d7qA10 GLY 75 H 0.10 0.24 0.33 -0.55 8.43 8.55 2d7qA10 GLY 75 HA2 -0.04 0.07 0.40 -0.51 4.01 3.94 2d7qA10 GLY 75 HA3 -0.15 0.00 0.41 -0.51 4.01 3.77 2d7qA10 ASN 76 H -0.18 0.16 0.14 -0.55 8.53 8.10 2d7qA10 ASN 76 HA 0.01 0.38 1.12 -0.75 4.76 5.51 2d7qA10 ASN 76 HB2 -0.06 -0.02 0.19 -0.04 2.88 2.95 2d7qA10 ASN 76 HB3 -0.01 0.04 -0.00 -0.04 2.79 2.77 2d7qA10 ASN 76 HD21 -0.04 0.01 0.03 -0.04 7.03 6.99 2d7qA10 ASN 76 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 2d7qA10 TYR 77 H 0.17 0.65 0.26 -0.55 8.29 8.82 2d7qA10 TYR 77 HA -0.02 0.31 0.66 -0.75 4.56 4.75 2d7qA10 TYR 77 HB2 -0.05 0.06 0.12 -0.04 3.06 3.16 2d7qA10 TYR 77 HB3 -0.10 -0.07 -0.15 -0.04 2.98 2.62 2d7qA10 TYR 77 HD2 -0.00 0.00 -0.20 -0.04 7.15 6.91 2d7qA10 TYR 77 HE2 0.03 0.24 -0.03 -0.04 6.85 7.05 2d7qA10 LEU 78 H 0.04 0.70 0.37 -0.55 8.37 8.94 2d7qA10 LEU 78 HA 0.05 0.13 0.66 -0.75 4.35 4.43 2d7qA10 LEU 78 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 2d7qA10 LEU 78 HB3 0.03 -0.09 0.22 -0.04 1.64 1.77 2d7qA10 LEU 78 HG 0.02 -0.02 -0.06 -0.04 1.64 1.55 2d7qA10 LEU 78 HD13 0.06 -0.00 -0.41 -0.04 0.93 0.54 2d7qA10 LEU 78 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 2d7qA10 ILE 79 H 0.08 0.81 0.43 -0.55 8.25 9.01 2d7qA10 ILE 79 HA 0.04 0.34 0.92 -0.75 4.18 4.74 2d7qA10 ILE 79 HB 0.04 0.05 0.25 -0.04 1.89 2.20 2d7qA10 ILE 79 HG12 -0.04 -0.06 -0.14 -0.04 1.49 1.20 2d7qA10 ILE 79 HG13 0.01 0.11 -0.09 -0.04 1.21 1.20 2d7qA10 ILE 79 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.60 2d7qA10 ILE 79 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 2d7qA10 ALA 80 H 0.06 0.53 0.22 -0.55 8.40 8.67 2d7qA10 ALA 80 HA 0.15 0.04 0.88 -0.75 4.34 4.65 2d7qA10 ALA 80 HB3 0.08 0.01 -0.01 -0.04 1.41 1.46 2d7qA10 ILE 81 H 0.13 0.15 0.18 -0.55 8.25 8.15 2d7qA10 ILE 81 HA 0.03 0.44 1.04 -0.75 4.18 4.94 2d7qA10 ILE 81 HB 0.17 -0.03 0.04 -0.04 1.89 2.03 2d7qA10 ILE 81 HG12 0.11 0.02 -0.12 -0.04 1.49 1.46 2d7qA10 ILE 81 HG13 0.07 -0.08 -0.37 -0.04 1.21 0.79 2d7qA10 ILE 81 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 2d7qA10 ILE 81 HD13 -0.24 -0.00 -0.15 -0.04 0.88 0.44 2d7qA10 LYS 82 H 0.00 0.44 0.34 -0.55 8.42 8.64 2d7qA10 LYS 82 HA -0.01 0.14 0.86 -0.75 4.32 4.55 2d7qA10 LYS 82 HB2 -0.07 -0.15 -0.05 -0.04 1.87 1.56 2d7qA10 LYS 82 HB3 -0.06 0.26 0.04 -0.04 1.79 1.99 2d7qA10 LYS 82 HG2 -0.37 0.07 -0.33 -0.04 1.46 0.78 2d7qA10 LYS 82 HG3 -0.25 -0.09 -0.48 -0.04 1.46 0.59 2d7qA10 LYS 82 HD2 -0.11 -0.14 -0.16 -0.04 1.69 1.24 2d7qA10 LYS 82 HD3 -0.11 0.22 -0.56 -0.04 1.68 1.19 2d7qA10 LYS 82 HE2 -0.44 -0.09 -0.27 -0.04 2.99 2.15 2d7qA10 LYS 82 HE3 -0.33 -0.11 -0.22 -0.04 2.99 2.29 2d7qA10 TYR 83 H 0.07 0.42 0.06 -0.55 8.29 8.28 2d7qA10 TYR 83 HA -0.05 0.22 0.59 -0.75 4.56 4.56 2d7qA10 TYR 83 HB2 -0.03 0.04 -0.34 -0.04 3.06 2.69 2d7qA10 TYR 83 HB3 -0.01 -0.04 -0.12 -0.04 2.98 2.77 2d7qA10 TYR 83 HD2 -0.07 -0.07 -0.18 -0.04 7.15 6.80 2d7qA10 TYR 83 HE2 -0.06 0.01 -0.27 -0.04 6.85 6.48 2d7qA10 GLY 84 H -0.58 0.30 0.11 -0.55 8.43 7.72 2d7qA10 GLY 84 HA2 -0.18 0.00 0.40 -0.51 4.01 3.72 2d7qA10 GLY 84 HA3 -0.11 -0.02 0.40 -0.51 4.01 3.77 2d7qA10 GLY 85 H -0.07 0.03 -0.27 -0.55 8.43 7.57 2d7qA10 GLY 85 HA2 -0.02 0.02 0.32 -0.51 4.01 3.83 2d7qA10 GLY 85 HA3 0.00 0.19 0.65 -0.51 4.01 4.34 2d7qA10 PRO 86 HA -0.02 0.06 0.37 -0.51 4.44 4.34 2d7qA10 PRO 86 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 2d7qA10 PRO 86 HB3 -0.01 0.00 0.08 -0.04 2.02 2.06 2d7qA10 PRO 86 HG2 0.01 0.04 0.00 -0.04 2.03 2.04 2d7qA10 PRO 86 HG3 0.00 0.08 0.05 -0.04 2.03 2.13 2d7qA10 PRO 86 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 2d7qA10 PRO 86 HD3 -0.01 0.10 0.14 -0.04 3.65 3.85 2d7qA10 GLN 87 H 0.02 -0.03 -0.52 -0.55 8.47 7.39 2d7qA10 GLN 87 HA 0.11 0.12 0.55 -0.75 4.36 4.38 2d7qA10 GLN 87 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.11 2d7qA10 GLN 87 HB3 0.07 0.10 0.05 -0.04 2.02 2.20 2d7qA10 GLN 87 HG2 0.04 -0.04 -0.09 -0.04 2.40 2.26 2d7qA10 GLN 87 HG3 0.03 0.00 -0.01 -0.04 2.39 2.37 2d7qA10 GLN 87 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2d7qA10 GLN 87 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2d7qA10 HIS 88 H 0.23 0.07 0.09 -0.55 8.41 8.26 2d7qA10 HIS 88 HA 0.03 0.20 0.70 -0.75 4.63 4.80 2d7qA10 HIS 88 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.18 2d7qA10 HIS 88 HB3 -0.02 0.06 -0.06 -0.04 3.20 3.14 2d7qA10 HIS 88 HD2 -0.00 -0.06 -0.07 -0.04 6.97 6.79 2d7qA10 HIS 88 HE1 0.00 -0.06 -0.07 -0.04 7.75 7.58 2d7qA10 ILE 89 H 0.09 0.31 0.19 -0.55 8.25 8.28 2d7qA10 ILE 89 HA 0.07 0.04 0.52 -0.75 4.18 4.06 2d7qA10 ILE 89 HB 0.07 0.32 0.07 -0.04 1.89 2.30 2d7qA10 ILE 89 HG12 0.12 0.04 -0.15 -0.04 1.49 1.46 2d7qA10 ILE 89 HG13 0.15 -0.12 -0.19 -0.04 1.21 1.01 2d7qA10 ILE 89 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.79 2d7qA10 ILE 89 HD13 0.13 0.02 -0.29 -0.04 0.88 0.70 2d7qA10 VAL 90 H 0.05 0.16 0.04 -0.55 8.24 7.93 2d7qA10 VAL 90 HA 0.01 -0.03 0.37 -0.75 4.13 3.73 2d7qA10 VAL 90 HB 0.02 -0.07 0.18 -0.04 2.12 2.21 2d7qA10 VAL 90 HG13 0.04 0.04 0.16 -0.04 0.97 1.17 2d7qA10 VAL 90 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 2d7qA10 GLY 91 H -0.06 0.14 0.17 -0.55 8.43 8.14 2d7qA10 GLY 91 HA2 -0.15 -0.05 0.41 -0.51 4.01 3.71 2d7qA10 GLY 91 HA3 -0.08 0.14 0.91 -0.51 4.01 4.47 2d7qA10 SER 92 H -0.12 0.43 -0.25 -0.55 8.46 7.98 2d7qA10 SER 92 HA -0.73 0.05 0.22 -0.75 4.49 3.27 2d7qA10 SER 92 HB2 0.10 0.12 0.16 -0.04 3.95 4.29 2d7qA10 SER 92 HB3 0.24 -0.08 0.15 -0.04 3.93 4.19 2d7qA10 PRO 93 HA 0.09 0.00 0.44 -0.51 4.44 4.46 2d7qA10 PRO 93 HB2 0.01 0.02 -0.10 -0.04 2.28 2.18 2d7qA10 PRO 93 HB3 0.09 -0.02 0.03 -0.04 2.02 2.08 2d7qA10 PRO 93 HG2 -0.10 0.02 -0.04 -0.04 2.03 1.87 2d7qA10 PRO 93 HG3 -0.12 0.00 0.02 -0.04 2.03 1.89 2d7qA10 PRO 93 HD2 -0.18 0.12 0.28 -0.04 3.68 3.87 2d7qA10 PRO 93 HD3 -0.33 0.04 0.18 -0.04 3.65 3.49 2d7qA10 PHE 94 H 0.13 0.65 0.27 -0.55 8.34 8.84 2d7qA10 PHE 94 HA -0.03 0.21 1.00 -0.75 4.62 5.05 2d7qA10 PHE 94 HB2 -0.12 0.02 0.18 -0.04 3.15 3.18 2d7qA10 PHE 94 HB3 -0.10 0.04 -0.05 -0.04 3.06 2.90 2d7qA10 PHE 94 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.11 2d7qA10 PHE 94 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 2d7qA10 PHE 94 HZ -0.02 0.01 0.04 -0.04 7.32 7.30 2d7qA10 LYS 95 H 0.06 0.18 0.11 -0.55 8.42 8.23 2d7qA10 LYS 95 HA 0.06 0.04 0.69 -0.75 4.32 4.35 2d7qA10 LYS 95 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 2d7qA10 LYS 95 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 2d7qA10 LYS 95 HG2 0.02 -0.03 -0.08 -0.04 1.46 1.33 2d7qA10 LYS 95 HG3 0.04 0.06 -0.31 -0.04 1.46 1.20 2d7qA10 LYS 95 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.51 2d7qA10 LYS 95 HD3 0.02 0.00 -0.12 -0.04 1.68 1.54 2d7qA10 LYS 95 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2d7qA10 LYS 95 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2d7qA10 ALA 96 H 0.09 0.42 0.26 -0.55 8.40 8.62 2d7qA10 ALA 96 HA 0.10 0.34 0.77 -0.75 4.34 4.79 2d7qA10 ALA 96 HB3 0.12 -0.03 0.05 -0.04 1.41 1.51 2d7qA10 LYS 97 H 0.09 0.51 0.02 -0.55 8.42 8.49 2d7qA10 LYS 97 HA 0.10 0.30 1.15 -0.75 4.32 5.12 2d7qA10 LYS 97 HB2 0.05 -0.04 -0.02 -0.04 1.87 1.81 2d7qA10 LYS 97 HB3 0.06 0.08 0.21 -0.04 1.79 2.10 2d7qA10 LYS 97 HG2 0.05 -0.04 -0.25 -0.04 1.46 1.18 2d7qA10 LYS 97 HG3 0.04 0.07 -0.06 -0.04 1.46 1.47 2d7qA10 LYS 97 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2d7qA10 LYS 97 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 2d7qA10 LYS 97 HE2 0.03 0.06 0.02 -0.04 2.99 3.06 2d7qA10 LYS 97 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 2d7qA10 VAL 98 H 0.18 0.38 0.24 -0.55 8.24 8.49 2d7qA10 VAL 98 HA 0.10 0.09 0.74 -0.75 4.13 4.31 2d7qA10 VAL 98 HB 0.25 -0.05 0.03 -0.04 2.12 2.32 2d7qA10 VAL 98 HG13 0.10 0.06 -0.46 -0.04 0.97 0.63 2d7qA10 VAL 98 HG23 0.20 -0.01 -0.18 -0.04 0.95 0.92 2d7qA10 THR 99 H 0.06 0.46 0.21 -0.55 8.28 8.47 2d7qA10 THR 99 HA 0.05 0.18 0.94 -0.75 4.39 4.80 2d7qA10 THR 99 HB 0.04 0.04 0.00 -0.04 4.32 4.35 2d7qA10 THR 99 HG23 0.03 0.03 0.11 -0.04 1.22 1.35 2d7qA10 GLY 100 H 0.03 0.11 0.14 -0.55 8.43 8.17 2d7qA10 GLY 100 HA2 0.02 0.03 0.37 -0.51 4.01 3.92 2d7qA10 GLY 100 HA3 0.03 0.16 0.94 -0.51 4.01 4.63 2d7qA10 PRO 101 HA 0.02 0.01 0.48 -0.51 4.44 4.44 2d7qA10 PRO 101 HB2 0.02 0.14 -0.03 -0.04 2.28 2.36 2d7qA10 PRO 101 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 2d7qA10 PRO 101 HG2 0.02 0.09 0.03 -0.04 2.03 2.12 2d7qA10 PRO 101 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2d7qA10 PRO 101 HD2 0.02 0.13 0.21 -0.04 3.68 3.99 2d7qA10 PRO 101 HD3 0.02 0.09 0.17 -0.04 3.65 3.88 2d7qA10 ARG 102 H 0.03 0.05 0.18 -0.55 8.46 8.16 2d7qA10 ARG 102 HA 0.04 0.01 0.34 -0.75 4.34 3.98 2d7qA10 ARG 102 HB2 0.03 -0.05 0.21 -0.04 1.90 2.05 2d7qA10 ARG 102 HB3 0.02 -0.05 0.11 -0.04 1.80 1.85 2d7qA10 ARG 102 HG2 0.03 0.07 -0.02 -0.04 1.67 1.71 2d7qA10 ARG 102 HG3 0.05 -0.01 0.21 -0.04 1.67 1.87 2d7qA10 ARG 102 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 2d7qA10 ARG 102 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 2d7qA10 LEU 103 H 0.04 0.24 0.00 -0.55 8.37 8.10 2d7qA10 LEU 103 HA 0.02 0.09 0.84 -0.75 4.35 4.55 2d7qA10 LEU 103 HB2 0.02 -0.08 -0.05 -0.04 1.64 1.49 2d7qA10 LEU 103 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2d7qA10 LEU 103 HG 0.02 0.28 -0.53 -0.04 1.64 1.37 2d7qA10 LEU 103 HD13 0.01 -0.06 -0.31 -0.04 0.93 0.53 2d7qA10 LEU 103 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2d7qA10 SER 104 H 0.02 0.21 0.04 -0.55 8.46 8.18 2d7qA10 SER 104 HA 0.02 0.13 0.91 -0.75 4.49 4.80 2d7qA10 SER 104 HB2 0.03 0.05 -0.10 -0.04 3.95 3.89 2d7qA10 SER 104 HB3 0.02 -0.04 0.10 -0.04 3.93 3.98 2d7qA10 GLY 105 H 0.01 0.13 0.07 -0.55 8.43 8.10 2d7qA10 GLY 105 HA2 0.01 0.12 0.68 -0.51 4.01 4.30 2d7qA10 GLY 105 HA3 0.00 0.02 0.35 -0.51 4.01 3.88 2d7qA10 SER 106 H 0.00 0.04 0.14 -0.55 8.46 8.10 2d7qA10 SER 106 HA 0.01 0.10 0.43 -0.75 4.49 4.27 2d7qA10 SER 106 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2d7qA10 SER 106 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 2d7qA10 GLY 107 H 0.00 0.10 0.10 -0.55 8.43 8.09 2d7qA10 GLY 107 HA2 0.00 0.16 0.61 -0.51 4.01 4.28 2d7qA10 GLY 107 HA3 0.00 0.08 0.27 -0.51 4.01 3.86 2d7qA10 PRO 108 HA 0.00 0.02 0.46 -0.51 4.44 4.41 2d7qA10 PRO 108 HB2 0.00 0.10 0.08 -0.04 2.28 2.43 2d7qA10 PRO 108 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2d7qA10 PRO 108 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2d7qA10 PRO 108 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2d7qA10 PRO 108 HD2 0.00 0.10 0.14 -0.04 3.68 3.89 2d7qA10 PRO 108 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 2d7qA10 SER 109 H 0.00 0.16 0.26 -0.55 8.46 8.33 2d7qA10 SER 109 HA 0.00 0.04 0.33 -0.75 4.49 4.11 2d7qA10 SER 109 HB2 0.00 0.08 0.15 -0.04 3.95 4.14 2d7qA10 SER 109 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 2d7qA10 SER 110 H 0.00 0.09 0.14 -0.55 8.46 8.14 2d7qA10 SER 110 HA 0.00 0.14 0.38 -0.75 4.49 4.26 2d7qA10 SER 110 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 2d7qA10 SER 110 HB3 0.00 0.04 0.01 -0.04 3.93 3.95 2d7qA10 GLY 111 H 0.00 0.03 -0.15 -0.55 8.43 7.76 2d7qA10 GLY 111 HA2 0.00 0.10 0.17 -0.51 4.01 3.77 2d7qA10 GLY 111 HA3 0.00 0.00 0.13 -0.51 4.01 3.63