============================================================================= 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 6.586 -1.673 9.641 -99.200 -91.000 PHE 32 1.000 1.555 0.560 2.040 -99.200 -91.000 HIS 65 0.900 9.742 -4.914 -2.396 -99.200 -91.000 TYR 69 0.840 -2.122 6.228 0.164 -99.200 -91.000 TYR 77 0.840 -8.486 6.564 -0.718 -99.200 -91.000 TYR 83 0.840 7.078 -11.730 -1.063 -99.200 -91.000 HIS 88 0.900 -5.729 -9.871 -0.766 -99.200 -91.000 PHE 94 1.000 -2.312 -5.149 5.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7qA19 GLY 1 HA2 -0.00 -0.17 0.21 -0.51 4.01 3.54 2d7qA19 GLY 1 HA3 -0.00 -0.01 0.08 -0.51 4.01 3.57 2d7qA19 SER 2 H -0.00 0.02 0.10 -0.55 8.46 8.03 2d7qA19 SER 2 HA -0.00 0.18 0.56 -0.75 4.49 4.47 2d7qA19 SER 2 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 2d7qA19 SER 2 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2d7qA19 SER 3 H -0.00 -0.08 0.07 -0.55 8.46 7.91 2d7qA19 SER 3 HA -0.00 0.19 0.68 -0.75 4.49 4.60 2d7qA19 SER 3 HB2 -0.00 0.03 0.00 -0.04 3.95 3.94 2d7qA19 SER 3 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 2d7qA19 GLY 4 H -0.00 -0.14 -0.04 -0.55 8.43 7.70 2d7qA19 GLY 4 HA2 -0.00 0.03 0.32 -0.51 4.01 3.84 2d7qA19 GLY 4 HA3 -0.00 -0.01 0.24 -0.51 4.01 3.72 2d7qA19 SER 5 H -0.00 0.16 0.16 -0.55 8.46 8.24 2d7qA19 SER 5 HA -0.01 0.13 0.52 -0.75 4.49 4.38 2d7qA19 SER 5 HB2 -0.00 0.26 -0.18 -0.04 3.95 3.98 2d7qA19 SER 5 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.79 2d7qA19 SER 6 H -0.01 0.24 0.02 -0.55 8.46 8.17 2d7qA19 SER 6 HA -0.00 0.07 0.58 -0.75 4.49 4.38 2d7qA19 SER 6 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2d7qA19 SER 6 HB3 -0.00 0.11 -0.07 -0.04 3.93 3.93 2d7qA19 GLY 7 H -0.00 0.21 0.00 -0.55 8.43 8.09 2d7qA19 GLY 7 HA2 -0.01 0.13 0.80 -0.51 4.01 4.41 2d7qA19 GLY 7 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2d7qA19 ALA 8 H -0.00 0.11 0.08 -0.55 8.40 8.05 2d7qA19 ALA 8 HA 0.01 0.03 0.51 -0.75 4.34 4.13 2d7qA19 ALA 8 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 2d7qA19 GLY 9 H 0.03 0.19 0.30 -0.55 8.43 8.40 2d7qA19 GLY 9 HA2 0.10 0.04 0.32 -0.51 4.01 3.96 2d7qA19 GLY 9 HA3 0.03 0.09 0.47 -0.51 4.01 4.09 2d7qA19 ASP 10 H 0.19 0.16 -0.02 -0.55 8.40 8.18 2d7qA19 ASP 10 HA 0.07 0.18 0.66 -0.75 4.63 4.79 2d7qA19 ASP 10 HB2 0.06 0.07 0.04 -0.04 2.71 2.84 2d7qA19 ASP 10 HB3 0.05 -0.12 0.01 -0.04 2.70 2.60 2d7qA19 PRO 11 HA 0.15 0.10 0.37 -0.51 4.44 4.55 2d7qA19 PRO 11 HB2 0.07 -0.01 -0.05 -0.04 2.28 2.25 2d7qA19 PRO 11 HB3 0.11 0.25 -0.01 -0.04 2.02 2.34 2d7qA19 PRO 11 HG2 0.05 -0.06 0.10 -0.04 2.03 2.08 2d7qA19 PRO 11 HG3 0.05 0.16 0.03 -0.04 2.03 2.22 2d7qA19 PRO 11 HD2 0.06 0.10 0.22 -0.04 3.68 4.01 2d7qA19 PRO 11 HD3 0.08 0.28 0.04 -0.04 3.65 4.00 2d7qA19 GLY 12 H 0.05 0.19 -0.04 -0.55 8.43 8.08 2d7qA19 GLY 12 HA2 0.03 0.03 0.44 -0.51 4.01 4.01 2d7qA19 GLY 12 HA3 0.03 0.05 0.30 -0.51 4.01 3.88 2d7qA19 LEU 13 H 0.04 0.11 -0.90 -0.55 8.37 7.07 2d7qA19 LEU 13 HA 0.02 0.16 0.65 -0.75 4.35 4.42 2d7qA19 LEU 13 HB2 0.02 0.10 -0.14 -0.04 1.64 1.58 2d7qA19 LEU 13 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.49 2d7qA19 LEU 13 HG 0.03 -0.12 -0.14 -0.04 1.64 1.37 2d7qA19 LEU 13 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 2d7qA19 LEU 13 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 2d7qA19 VAL 14 H 0.02 0.46 -0.38 -0.55 8.24 7.79 2d7qA19 VAL 14 HA -0.05 0.28 1.04 -0.75 4.13 4.65 2d7qA19 VAL 14 HB -0.01 0.07 0.13 -0.04 2.12 2.26 2d7qA19 VAL 14 HG13 -0.12 -0.03 -0.20 -0.04 0.97 0.58 2d7qA19 VAL 14 HG23 -0.27 -0.01 -0.11 -0.04 0.95 0.51 2d7qA19 SER 15 H -0.00 0.47 0.25 -0.55 8.46 8.63 2d7qA19 SER 15 HA 0.11 0.23 0.76 -0.75 4.49 4.84 2d7qA19 SER 15 HB2 0.10 0.01 0.01 -0.04 3.95 4.04 2d7qA19 SER 15 HB3 0.08 0.11 -0.18 -0.04 3.93 3.90 2d7qA19 ALA 16 H -0.01 0.28 0.15 -0.55 8.40 8.27 2d7qA19 ALA 16 HA -0.24 0.21 1.20 -0.75 4.34 4.75 2d7qA19 ALA 16 HB3 -0.41 0.00 -0.09 -0.04 1.41 0.86 2d7qA19 TYR 17 H -0.57 0.71 0.37 -0.55 8.29 8.24 2d7qA19 TYR 17 HA -0.15 0.20 0.93 -0.75 4.56 4.79 2d7qA19 TYR 17 HB2 -0.03 -0.01 0.06 -0.04 3.06 3.04 2d7qA19 TYR 17 HB3 -0.05 0.07 -0.09 -0.04 2.98 2.87 2d7qA19 TYR 17 HD2 -0.01 0.01 -0.19 -0.04 7.15 6.92 2d7qA19 TYR 17 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.78 2d7qA19 GLY 18 H 0.08 0.26 0.22 -0.55 8.43 8.45 2d7qA19 GLY 18 HA2 0.15 0.08 0.43 -0.51 4.01 4.16 2d7qA19 GLY 18 HA3 0.15 0.09 0.87 -0.51 4.01 4.61 2d7qA19 PRO 19 HA 0.05 0.12 0.53 -0.51 4.44 4.63 2d7qA19 PRO 19 HB2 0.02 0.11 0.08 -0.04 2.28 2.44 2d7qA19 PRO 19 HB3 0.03 0.02 0.18 -0.04 2.02 2.21 2d7qA19 PRO 19 HG2 0.02 0.01 0.19 -0.04 2.03 2.21 2d7qA19 PRO 19 HG3 0.02 0.05 0.14 -0.04 2.03 2.19 2d7qA19 PRO 19 HD2 0.08 0.20 0.35 -0.04 3.68 4.26 2d7qA19 PRO 19 HD3 0.06 0.11 0.24 -0.04 3.65 4.02 2d7qA19 GLY 20 H 0.16 0.41 -0.15 -0.55 8.43 8.31 2d7qA19 GLY 20 HA2 0.22 0.08 0.30 -0.51 4.01 4.10 2d7qA19 GLY 20 HA3 0.47 0.05 -0.05 -0.51 4.01 3.97 2d7qA19 LEU 21 H 0.07 0.14 -0.45 -0.55 8.37 7.58 2d7qA19 LEU 21 HA -0.11 0.14 0.39 -0.75 4.35 4.01 2d7qA19 LEU 21 HB2 -0.20 0.06 -0.02 -0.04 1.64 1.45 2d7qA19 LEU 21 HB3 -0.39 0.03 -0.08 -0.04 1.64 1.16 2d7qA19 LEU 21 HG -0.37 -0.13 -0.27 -0.04 1.64 0.82 2d7qA19 LEU 21 HD13 -0.49 -0.04 -0.46 -0.04 0.93 -0.10 2d7qA19 LEU 21 HD23 -1.27 0.01 -0.22 -0.04 0.89 -0.64 2d7qA19 GLU 22 H 0.03 0.14 -0.12 -0.55 8.60 8.11 2d7qA19 GLU 22 HA 0.06 0.22 0.72 -0.75 4.29 4.52 2d7qA19 GLU 22 HB2 0.04 0.00 0.17 -0.04 2.09 2.25 2d7qA19 GLU 22 HB3 0.04 -0.00 0.08 -0.04 1.99 2.07 2d7qA19 GLU 22 HG2 0.04 0.04 0.07 -0.04 2.34 2.46 2d7qA19 GLU 22 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2d7qA19 GLY 23 H 0.09 0.17 -0.31 -0.55 8.43 7.83 2d7qA19 GLY 23 HA2 0.13 -0.04 0.08 -0.51 4.01 3.66 2d7qA19 GLY 23 HA3 0.09 0.27 0.76 -0.51 4.01 4.62 2d7qA19 GLY 24 H 0.07 0.09 -0.03 -0.55 8.43 8.01 2d7qA19 GLY 24 HA2 0.02 0.09 0.47 -0.51 4.01 4.09 2d7qA19 GLY 24 HA3 0.00 0.00 0.39 -0.51 4.01 3.90 2d7qA19 THR 25 H -0.02 0.26 0.16 -0.55 8.28 8.13 2d7qA19 THR 25 HA 0.02 0.17 1.02 -0.75 4.39 4.84 2d7qA19 THR 25 HB -0.01 -0.03 0.01 -0.04 4.32 4.26 2d7qA19 THR 25 HG23 0.00 0.09 -0.02 -0.04 1.22 1.25 2d7qA19 THR 26 H 0.02 0.60 0.27 -0.55 8.28 8.62 2d7qA19 THR 26 HA 0.02 -0.05 0.25 -0.75 4.39 3.85 2d7qA19 THR 26 HB 0.03 -0.04 -0.19 -0.04 4.32 4.09 2d7qA19 THR 26 HG23 0.07 0.01 -0.47 -0.04 1.22 0.79 2d7qA19 GLY 27 H -0.00 0.30 0.02 -0.55 8.43 8.20 2d7qA19 GLY 27 HA2 -0.02 0.08 0.33 -0.51 4.01 3.90 2d7qA19 GLY 27 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2d7qA19 VAL 28 H -0.06 0.16 -0.28 -0.55 8.24 7.51 2d7qA19 VAL 28 HA -0.06 0.09 0.88 -0.75 4.13 4.29 2d7qA19 VAL 28 HB -0.06 0.15 0.04 -0.04 2.12 2.21 2d7qA19 VAL 28 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.76 2d7qA19 VAL 28 HG23 -0.02 0.00 -0.35 -0.04 0.95 0.54 2d7qA19 SER 29 H -0.08 0.12 0.08 -0.55 8.46 8.03 2d7qA19 SER 29 HA -0.18 0.12 0.41 -0.75 4.49 4.08 2d7qA19 SER 29 HB2 -0.11 -0.02 -0.04 -0.04 3.95 3.75 2d7qA19 SER 29 HB3 -0.08 0.01 0.08 -0.04 3.93 3.89 2d7qA19 SER 30 H -0.47 0.79 0.46 -0.55 8.46 8.70 2d7qA19 SER 30 HA -0.19 0.10 0.97 -0.75 4.49 4.62 2d7qA19 SER 30 HB2 -1.23 -0.06 0.08 -0.04 3.95 2.70 2d7qA19 SER 30 HB3 -0.19 -0.02 -0.10 -0.04 3.93 3.57 2d7qA19 GLU 31 H -0.08 0.17 0.18 -0.55 8.60 8.33 2d7qA19 GLU 31 HA -0.16 0.34 1.07 -0.75 4.29 4.79 2d7qA19 GLU 31 HB2 -0.20 -0.04 0.09 -0.04 2.09 1.89 2d7qA19 GLU 31 HB3 -0.14 -0.08 -0.05 -0.04 1.99 1.67 2d7qA19 GLU 31 HG2 -0.05 -0.03 -0.16 -0.04 2.34 2.05 2d7qA19 GLU 31 HG3 -0.08 0.01 -0.11 -0.04 2.34 2.12 2d7qA19 PHE 32 H -0.47 0.37 0.28 -0.55 8.34 7.97 2d7qA19 PHE 32 HA -0.05 0.05 0.66 -0.75 4.62 4.52 2d7qA19 PHE 32 HB2 -0.15 0.13 -0.26 -0.04 3.15 2.84 2d7qA19 PHE 32 HB3 -0.04 -0.12 -0.23 -0.04 3.06 2.64 2d7qA19 PHE 32 HD2 -0.02 -0.02 -0.51 -0.04 7.28 6.69 2d7qA19 PHE 32 HE2 0.00 0.03 -0.24 -0.04 7.38 7.14 2d7qA19 PHE 32 HZ -0.00 0.00 -0.20 -0.04 7.32 7.08 2d7qA19 ILE 33 H -0.11 0.54 0.37 -0.55 8.25 8.51 2d7qA19 ILE 33 HA -0.11 0.14 0.84 -0.75 4.18 4.29 2d7qA19 ILE 33 HB -0.67 0.04 0.15 -0.04 1.89 1.38 2d7qA19 ILE 33 HG12 -0.05 -0.02 -0.11 -0.04 1.49 1.27 2d7qA19 ILE 33 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.05 2d7qA19 ILE 33 HG23 -0.16 -0.02 -0.29 -0.04 0.93 0.42 2d7qA19 ILE 33 HD13 0.13 0.00 -0.05 -0.04 0.88 0.92 2d7qA19 VAL 34 H -0.07 0.50 0.22 -0.55 8.24 8.34 2d7qA19 VAL 34 HA -0.15 0.18 1.07 -0.75 4.13 4.48 2d7qA19 VAL 34 HB 0.06 -0.10 0.24 -0.04 2.12 2.29 2d7qA19 VAL 34 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 2d7qA19 VAL 34 HG23 0.16 0.02 -0.17 -0.04 0.95 0.92 2d7qA19 ASN 35 H -0.13 0.54 0.31 -0.55 8.53 8.71 2d7qA19 ASN 35 HA -0.01 0.32 0.69 -0.75 4.76 5.00 2d7qA19 ASN 35 HB2 0.15 -0.02 0.16 -0.04 2.88 3.13 2d7qA19 ASN 35 HB3 0.06 0.09 0.31 -0.04 2.79 3.21 2d7qA19 ASN 35 HD21 0.06 0.10 0.14 -0.04 7.03 7.30 2d7qA19 ASN 35 HD22 0.03 -0.06 0.07 -0.04 7.74 7.74 2d7qA19 THR 36 H -0.03 0.38 0.50 -0.55 8.28 8.58 2d7qA19 THR 36 HA -0.18 0.23 0.90 -0.75 4.39 4.59 2d7qA19 THR 36 HB -0.28 -0.03 0.08 -0.04 4.32 4.04 2d7qA19 THR 36 HG23 -0.38 0.02 -0.20 -0.04 1.22 0.61 2d7qA19 LEU 37 H -0.02 0.12 0.06 -0.55 8.37 7.99 2d7qA19 LEU 37 HA 0.01 0.16 0.47 -0.75 4.35 4.23 2d7qA19 LEU 37 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 2d7qA19 LEU 37 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 2d7qA19 LEU 37 HG -0.00 0.00 0.03 -0.04 1.64 1.63 2d7qA19 LEU 37 HD13 0.02 0.02 0.09 -0.04 0.93 1.01 2d7qA19 LEU 37 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.80 2d7qA19 ASN 38 H 0.00 0.08 -0.07 -0.55 8.53 8.00 2d7qA19 ASN 38 HA 0.01 0.02 0.29 -0.75 4.76 4.34 2d7qA19 ASN 38 HB2 0.01 0.18 0.11 -0.04 2.88 3.13 2d7qA19 ASN 38 HB3 0.01 0.00 0.01 -0.04 2.79 2.77 2d7qA19 ASN 38 HD21 0.02 -0.15 0.06 -0.04 7.03 6.92 2d7qA19 ASN 38 HD22 0.02 -0.00 0.01 -0.04 7.74 7.72 2d7qA19 ALA 39 H -0.02 -0.01 -0.86 -0.55 8.40 6.96 2d7qA19 ALA 39 HA 0.04 0.03 0.47 -0.75 4.34 4.12 2d7qA19 ALA 39 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 2d7qA19 GLY 40 H 0.04 0.42 -0.03 -0.55 8.43 8.32 2d7qA19 GLY 40 HA2 0.05 0.05 0.34 -0.51 4.01 3.94 2d7qA19 GLY 40 HA3 0.07 0.11 0.86 -0.51 4.01 4.54 2d7qA19 SER 41 H 0.13 0.27 -0.00 -0.55 8.46 8.31 2d7qA19 SER 41 HA 0.18 0.11 0.67 -0.75 4.49 4.70 2d7qA19 SER 41 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.94 2d7qA19 SER 41 HB3 0.07 -0.02 0.05 -0.04 3.93 3.98 2d7qA19 GLY 42 H 0.18 0.27 0.19 -0.55 8.43 8.53 2d7qA19 GLY 42 HA2 -0.11 0.07 0.37 -0.51 4.01 3.82 2d7qA19 GLY 42 HA3 -0.42 0.07 0.48 -0.51 4.01 3.63 2d7qA19 ALA 43 H -0.35 0.09 0.18 -0.55 8.40 7.78 2d7qA19 ALA 43 HA -0.09 0.17 0.74 -0.75 4.34 4.41 2d7qA19 ALA 43 HB3 -0.11 0.01 0.05 -0.04 1.41 1.32 2d7qA19 LEU 44 H -0.07 0.21 0.21 -0.55 8.37 8.16 2d7qA19 LEU 44 HA 0.09 0.36 0.98 -0.75 4.35 5.03 2d7qA19 LEU 44 HB2 0.11 0.04 -0.10 -0.04 1.64 1.65 2d7qA19 LEU 44 HB3 -0.25 -0.04 0.06 -0.04 1.64 1.37 2d7qA19 LEU 44 HG -0.02 -0.05 -0.37 -0.04 1.64 1.16 2d7qA19 LEU 44 HD13 0.08 0.03 -0.05 -0.04 0.93 0.94 2d7qA19 LEU 44 HD23 -0.20 -0.01 -0.10 -0.04 0.89 0.54 2d7qA19 SER 45 H 0.01 0.53 0.17 -0.55 8.46 8.63 2d7qA19 SER 45 HA -0.02 0.16 0.95 -0.75 4.49 4.83 2d7qA19 SER 45 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.90 2d7qA19 SER 45 HB3 -0.03 0.04 -0.05 -0.04 3.93 3.85 2d7qA19 VAL 46 H 0.01 0.19 0.09 -0.55 8.24 7.97 2d7qA19 VAL 46 HA 0.05 0.48 1.11 -0.75 4.13 5.02 2d7qA19 VAL 46 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 2d7qA19 VAL 46 HG13 0.25 0.00 -0.20 -0.04 0.97 0.98 2d7qA19 VAL 46 HG23 0.10 0.01 -0.20 -0.04 0.95 0.81 2d7qA19 THR 47 H 0.05 0.44 0.29 -0.55 8.28 8.51 2d7qA19 THR 47 HA 0.03 0.12 0.69 -0.75 4.39 4.47 2d7qA19 THR 47 HB 0.01 0.07 -0.03 -0.04 4.32 4.33 2d7qA19 THR 47 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2d7qA19 ILE 48 H 0.01 0.21 0.21 -0.55 8.25 8.13 2d7qA19 ILE 48 HA 0.01 0.42 0.93 -0.75 4.18 4.79 2d7qA19 ILE 48 HB -0.03 -0.05 -0.04 -0.04 1.89 1.73 2d7qA19 ILE 48 HG12 -0.14 0.12 -0.24 -0.04 1.49 1.19 2d7qA19 ILE 48 HG13 -0.04 -0.14 -0.65 -0.04 1.21 0.34 2d7qA19 ILE 48 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.67 2d7qA19 ILE 48 HD13 -0.45 -0.01 -0.23 -0.04 0.88 0.16 2d7qA19 ASP 49 H 0.06 0.27 0.07 -0.55 8.40 8.26 2d7qA19 ASP 49 HA 0.02 0.11 0.82 -0.75 4.63 4.82 2d7qA19 ASP 49 HB2 0.02 0.03 -0.17 -0.04 2.71 2.55 2d7qA19 ASP 49 HB3 0.00 -0.07 0.22 -0.04 2.70 2.81 2d7qA19 GLY 50 H 0.00 0.18 0.04 -0.55 8.43 8.11 2d7qA19 GLY 50 HA2 -0.39 0.35 0.80 -0.51 4.01 4.26 2d7qA19 GLY 50 HA3 -0.88 0.00 0.22 -0.51 4.01 2.85 2d7qA19 PRO 51 HA -0.08 0.10 0.39 -0.51 4.44 4.34 2d7qA19 PRO 51 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.18 2d7qA19 PRO 51 HB3 -0.09 0.03 0.07 -0.04 2.02 1.99 2d7qA19 PRO 51 HG2 -0.09 0.01 -0.18 -0.04 2.03 1.73 2d7qA19 PRO 51 HG3 -0.15 0.13 -0.15 -0.04 2.03 1.82 2d7qA19 PRO 51 HD2 -1.15 0.09 0.03 -0.04 3.68 2.61 2d7qA19 PRO 51 HD3 -0.44 0.14 0.06 -0.04 3.65 3.37 2d7qA19 SER 52 H -0.02 0.08 -0.50 -0.55 8.46 7.48 2d7qA19 SER 52 HA 0.04 0.15 0.70 -0.75 4.49 4.63 2d7qA19 SER 52 HB2 0.08 0.08 -0.06 -0.04 3.95 4.01 2d7qA19 SER 52 HB3 0.07 0.03 -0.32 -0.04 3.93 3.67 2d7qA19 LYS 53 H 0.05 0.15 0.04 -0.55 8.42 8.11 2d7qA19 LYS 53 HA 0.07 -0.01 0.35 -0.75 4.32 3.97 2d7qA19 LYS 53 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 2d7qA19 LYS 53 HB3 0.04 0.06 -0.06 -0.04 1.79 1.79 2d7qA19 LYS 53 HG2 0.03 0.02 0.05 -0.04 1.46 1.53 2d7qA19 LYS 53 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 2d7qA19 LYS 53 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2d7qA19 LYS 53 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 2d7qA19 LYS 53 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2d7qA19 LYS 53 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2d7qA19 VAL 54 H 0.09 0.08 0.18 -0.55 8.24 8.04 2d7qA19 VAL 54 HA 0.08 0.25 0.84 -0.75 4.13 4.55 2d7qA19 VAL 54 HB 0.11 -0.04 -0.14 -0.04 2.12 2.01 2d7qA19 VAL 54 HG13 0.04 0.06 -0.13 -0.04 0.97 0.91 2d7qA19 VAL 54 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.74 2d7qA19 GLN 55 H 0.07 0.25 0.12 -0.55 8.47 8.37 2d7qA19 GLN 55 HA 0.04 0.17 0.85 -0.75 4.36 4.66 2d7qA19 GLN 55 HB2 0.03 0.02 0.06 -0.04 2.15 2.21 2d7qA19 GLN 55 HB3 0.03 -0.03 0.22 -0.04 2.02 2.20 2d7qA19 GLN 55 HG2 0.02 0.12 -0.10 -0.04 2.40 2.40 2d7qA19 GLN 55 HG3 0.02 -0.00 0.01 -0.04 2.39 2.38 2d7qA19 GLN 55 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2d7qA19 GLN 55 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 2d7qA19 LEU 56 H 0.04 0.21 0.08 -0.55 8.37 8.15 2d7qA19 LEU 56 HA 0.09 0.27 0.73 -0.75 4.35 4.70 2d7qA19 LEU 56 HB2 0.04 -0.03 -0.15 -0.04 1.64 1.46 2d7qA19 LEU 56 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.50 2d7qA19 LEU 56 HG 0.02 -0.01 -0.37 -0.04 1.64 1.23 2d7qA19 LEU 56 HD13 0.02 0.00 -0.17 -0.04 0.93 0.75 2d7qA19 LEU 56 HD23 0.02 0.01 0.05 -0.04 0.89 0.92 2d7qA19 ASP 57 H -0.00 0.40 0.26 -0.55 8.40 8.50 2d7qA19 ASP 57 HA -0.00 0.13 0.90 -0.75 4.63 4.90 2d7qA19 ASP 57 HB2 -0.01 0.07 -0.12 -0.04 2.71 2.61 2d7qA19 ASP 57 HB3 -0.03 -0.10 0.13 -0.04 2.70 2.66 2d7qA19 CYS 58 H -0.00 0.16 0.13 -0.55 8.50 8.24 2d7qA19 CYS 58 HA -0.03 0.15 0.79 -0.75 4.58 4.74 2d7qA19 CYS 58 HB2 0.01 -0.02 0.10 -0.04 2.97 3.02 2d7qA19 CYS 58 HB3 0.01 -0.02 0.16 -0.04 2.97 3.09 2d7qA19 ARG 59 H -0.02 0.69 0.44 -0.55 8.46 9.01 2d7qA19 ARG 59 HA -0.01 0.16 0.80 -0.75 4.34 4.54 2d7qA19 ARG 59 HB2 -0.05 0.00 -0.07 -0.04 1.90 1.75 2d7qA19 ARG 59 HB3 -0.03 -0.03 0.13 -0.04 1.80 1.83 2d7qA19 ARG 59 HG2 -0.02 0.01 0.07 -0.04 1.67 1.69 2d7qA19 ARG 59 HG3 -0.03 0.05 -0.38 -0.04 1.67 1.28 2d7qA19 ARG 59 HD2 -0.04 -0.02 -0.09 -0.04 3.22 3.03 2d7qA19 ARG 59 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.15 2d7qA19 GLU 60 H -0.03 0.17 0.20 -0.55 8.60 8.39 2d7qA19 GLU 60 HA -0.10 0.21 1.07 -0.75 4.29 4.72 2d7qA19 GLU 60 HB2 -0.04 -0.03 0.15 -0.04 2.09 2.13 2d7qA19 GLU 60 HB3 -0.06 0.05 0.03 -0.04 1.99 1.96 2d7qA19 GLU 60 HG2 -0.08 0.07 0.05 -0.04 2.34 2.34 2d7qA19 GLU 60 HG3 -0.03 -0.04 -0.15 -0.04 2.34 2.08 2d7qA19 CYS 61 H -0.12 0.48 0.27 -0.55 8.50 8.58 2d7qA19 CYS 61 HA -0.04 0.26 0.84 -0.75 4.58 4.89 2d7qA19 CYS 61 HB2 -0.03 -0.02 -0.03 -0.04 2.97 2.85 2d7qA19 CYS 61 HB3 -0.05 0.08 -0.21 -0.04 2.97 2.76 2d7qA19 PRO 62 HA -0.03 0.14 0.42 -0.51 4.44 4.47 2d7qA19 PRO 62 HB2 -0.00 0.05 0.08 -0.04 2.28 2.37 2d7qA19 PRO 62 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 2d7qA19 PRO 62 HG2 0.00 0.03 -0.02 -0.04 2.03 2.01 2d7qA19 PRO 62 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 2d7qA19 PRO 62 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 2d7qA19 PRO 62 HD3 -0.02 0.20 0.16 -0.04 3.65 3.95 2d7qA19 GLU 63 H -0.02 -0.05 -0.80 -0.55 8.60 7.18 2d7qA19 GLU 63 HA 0.02 0.24 0.87 -0.75 4.29 4.67 2d7qA19 GLU 63 HB2 0.02 -0.05 -0.12 -0.04 2.09 1.90 2d7qA19 GLU 63 HB3 0.07 -0.01 0.01 -0.04 1.99 2.01 2d7qA19 GLU 63 HG2 0.04 -0.03 -0.32 -0.04 2.34 2.00 2d7qA19 GLU 63 HG3 0.13 0.00 -0.08 -0.04 2.34 2.35 2d7qA19 GLY 64 H -0.06 0.32 -0.18 -0.55 8.43 7.95 2d7qA19 GLY 64 HA2 -0.09 0.05 0.34 -0.51 4.01 3.80 2d7qA19 GLY 64 HA3 -0.02 0.24 1.01 -0.51 4.01 4.73 2d7qA19 HIS 65 H 0.06 0.49 0.26 -0.55 8.41 8.67 2d7qA19 HIS 65 HA -0.02 0.21 1.11 -0.75 4.63 5.17 2d7qA19 HIS 65 HB2 0.00 -0.01 0.12 -0.04 3.26 3.33 2d7qA19 HIS 65 HB3 0.00 0.05 0.03 -0.04 3.20 3.24 2d7qA19 HIS 65 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.79 2d7qA19 HIS 65 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 2d7qA19 VAL 66 H -0.01 0.42 0.18 -0.55 8.24 8.28 2d7qA19 VAL 66 HA -0.12 0.35 1.09 -0.75 4.13 4.70 2d7qA19 VAL 66 HB -0.07 -0.10 -0.20 -0.04 2.12 1.72 2d7qA19 VAL 66 HG13 -0.06 0.04 -0.30 -0.04 0.97 0.60 2d7qA19 VAL 66 HG23 -0.13 0.02 -0.12 -0.04 0.95 0.68 2d7qA19 VAL 67 H -0.47 0.36 0.27 -0.55 8.24 7.85 2d7qA19 VAL 67 HA -0.16 0.33 0.92 -0.75 4.13 4.46 2d7qA19 VAL 67 HB -0.80 -0.01 -0.04 -0.04 2.12 1.24 2d7qA19 VAL 67 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.61 2d7qA19 VAL 67 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.53 2d7qA19 THR 68 H -0.10 0.57 0.27 -0.55 8.28 8.48 2d7qA19 THR 68 HA -0.13 0.22 1.00 -0.75 4.39 4.73 2d7qA19 THR 68 HB -0.06 0.02 0.05 -0.04 4.32 4.29 2d7qA19 THR 68 HG23 -0.11 0.01 -0.16 -0.04 1.22 0.91 2d7qA19 TYR 69 H -0.19 0.74 0.30 -0.55 8.29 8.58 2d7qA19 TYR 69 HA -0.05 0.41 0.79 -0.75 4.56 4.96 2d7qA19 TYR 69 HB2 -0.04 -0.09 -0.25 -0.04 3.06 2.63 2d7qA19 TYR 69 HB3 -0.04 -0.07 -0.33 -0.04 2.98 2.50 2d7qA19 TYR 69 HD2 -0.09 -0.06 -0.29 -0.04 7.15 6.67 2d7qA19 TYR 69 HE2 -0.12 -0.06 -0.18 -0.04 6.85 6.45 2d7qA19 THR 70 H 0.10 0.18 0.04 -0.55 8.28 8.06 2d7qA19 THR 70 HA -0.20 0.26 0.86 -0.75 4.39 4.56 2d7qA19 THR 70 HB -0.01 -0.03 0.09 -0.04 4.32 4.34 2d7qA19 THR 70 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.01 2d7qA19 PRO 71 HA -0.05 0.07 0.39 -0.51 4.44 4.34 2d7qA19 PRO 71 HB2 0.02 -0.00 -0.13 -0.04 2.28 2.12 2d7qA19 PRO 71 HB3 -0.19 0.07 -0.01 -0.04 2.02 1.85 2d7qA19 PRO 71 HG2 -0.04 -0.27 0.15 -0.04 2.03 1.83 2d7qA19 PRO 71 HG3 -0.08 0.17 -0.04 -0.04 2.03 2.04 2d7qA19 PRO 71 HD2 -0.15 0.08 0.16 -0.04 3.68 3.73 2d7qA19 PRO 71 HD3 -0.33 0.19 0.06 -0.04 3.65 3.53 2d7qA19 MET 72 H 0.15 0.06 0.14 -0.55 8.47 8.26 2d7qA19 MET 72 HA 0.05 0.26 0.80 -0.75 4.52 4.87 2d7qA19 MET 72 HB2 0.09 -0.02 -0.13 -0.04 2.15 2.06 2d7qA19 MET 72 HB3 0.05 0.02 -0.03 -0.04 2.03 2.03 2d7qA19 MET 72 HG2 0.05 0.07 -0.23 -0.04 2.63 2.47 2d7qA19 MET 72 HG3 0.09 -0.05 -0.15 -0.04 2.56 2.41 2d7qA19 MET 72 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.05 2d7qA19 ALA 73 H 0.22 -0.01 0.09 -0.55 8.40 8.15 2d7qA19 ALA 73 HA 0.08 0.13 0.66 -0.75 4.34 4.45 2d7qA19 ALA 73 HB3 0.07 0.03 -0.14 -0.04 1.41 1.33 2d7qA19 PRO 74 HA 0.13 0.03 0.25 -0.51 4.44 4.34 2d7qA19 PRO 74 HB2 0.05 0.01 -0.01 -0.04 2.28 2.28 2d7qA19 PRO 74 HB3 0.06 0.17 -0.07 -0.04 2.02 2.14 2d7qA19 PRO 74 HG2 0.03 -0.03 0.11 -0.04 2.03 2.11 2d7qA19 PRO 74 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 2d7qA19 PRO 74 HD2 0.05 0.03 0.14 -0.04 3.68 3.86 2d7qA19 PRO 74 HD3 0.06 0.20 -0.31 -0.04 3.65 3.55 2d7qA19 GLY 75 H 0.16 0.27 0.30 -0.55 8.43 8.61 2d7qA19 GLY 75 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 2d7qA19 GLY 75 HA3 -0.09 0.05 0.44 -0.51 4.01 3.90 2d7qA19 ASN 76 H -0.10 0.16 0.16 -0.55 8.53 8.21 2d7qA19 ASN 76 HA 0.08 0.37 1.12 -0.75 4.76 5.57 2d7qA19 ASN 76 HB2 -0.03 -0.02 0.18 -0.04 2.88 2.96 2d7qA19 ASN 76 HB3 0.02 0.04 -0.04 -0.04 2.79 2.76 2d7qA19 ASN 76 HD21 -0.03 -0.01 0.11 -0.04 7.03 7.05 2d7qA19 ASN 76 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2d7qA19 TYR 77 H 0.28 0.72 0.32 -0.55 8.29 9.06 2d7qA19 TYR 77 HA -0.01 0.32 0.76 -0.75 4.56 4.88 2d7qA19 TYR 77 HB2 0.00 0.06 0.12 -0.04 3.06 3.20 2d7qA19 TYR 77 HB3 -0.09 -0.08 -0.14 -0.04 2.98 2.63 2d7qA19 TYR 77 HD2 0.01 0.04 -0.14 -0.04 7.15 7.02 2d7qA19 TYR 77 HE2 0.05 0.17 -0.03 -0.04 6.85 7.00 2d7qA19 LEU 78 H 0.02 0.78 0.38 -0.55 8.37 9.01 2d7qA19 LEU 78 HA 0.05 0.12 0.65 -0.75 4.35 4.42 2d7qA19 LEU 78 HB2 0.01 0.07 0.11 -0.04 1.64 1.79 2d7qA19 LEU 78 HB3 0.02 -0.08 0.12 -0.04 1.64 1.67 2d7qA19 LEU 78 HG 0.01 -0.02 -0.09 -0.04 1.64 1.50 2d7qA19 LEU 78 HD13 0.05 -0.01 -0.43 -0.04 0.93 0.50 2d7qA19 LEU 78 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 2d7qA19 ILE 79 H 0.06 0.82 0.37 -0.55 8.25 8.95 2d7qA19 ILE 79 HA 0.03 0.33 1.05 -0.75 4.18 4.83 2d7qA19 ILE 79 HB 0.03 0.06 0.24 -0.04 1.89 2.18 2d7qA19 ILE 79 HG12 -0.03 -0.06 -0.13 -0.04 1.49 1.23 2d7qA19 ILE 79 HG13 0.00 0.02 -0.21 -0.04 1.21 0.99 2d7qA19 ILE 79 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.60 2d7qA19 ILE 79 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.58 2d7qA19 ALA 80 H 0.03 0.45 0.13 -0.55 8.40 8.47 2d7qA19 ALA 80 HA 0.03 0.05 0.80 -0.75 4.34 4.47 2d7qA19 ALA 80 HB3 0.00 0.02 -0.03 -0.04 1.41 1.35 2d7qA19 ILE 81 H -0.08 0.15 0.17 -0.55 8.25 7.94 2d7qA19 ILE 81 HA -0.00 0.39 1.06 -0.75 4.18 4.88 2d7qA19 ILE 81 HB 0.16 -0.03 0.09 -0.04 1.89 2.07 2d7qA19 ILE 81 HG12 0.07 0.01 -0.19 -0.04 1.49 1.35 2d7qA19 ILE 81 HG13 0.08 -0.07 -0.56 -0.04 1.21 0.61 2d7qA19 ILE 81 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.72 2d7qA19 ILE 81 HD13 -0.06 0.00 -0.16 -0.04 0.88 0.62 2d7qA19 LYS 82 H -0.04 0.43 0.25 -0.55 8.42 8.51 2d7qA19 LYS 82 HA -0.04 0.14 1.01 -0.75 4.32 4.68 2d7qA19 LYS 82 HB2 -0.07 -0.14 -0.00 -0.04 1.87 1.61 2d7qA19 LYS 82 HB3 -0.05 0.32 0.08 -0.04 1.79 2.10 2d7qA19 LYS 82 HG2 -0.40 -0.01 -0.37 -0.04 1.46 0.64 2d7qA19 LYS 82 HG3 -0.30 -0.10 -0.32 -0.04 1.46 0.70 2d7qA19 LYS 82 HD2 -0.07 -0.11 -0.19 -0.04 1.69 1.28 2d7qA19 LYS 82 HD3 -0.05 0.06 -0.83 -0.04 1.68 0.83 2d7qA19 LYS 82 HE2 0.03 0.13 -0.08 -0.04 2.99 3.03 2d7qA19 LYS 82 HE3 -0.27 -0.10 -0.22 -0.04 2.99 2.35 2d7qA19 TYR 83 H 0.07 0.41 0.12 -0.55 8.29 8.35 2d7qA19 TYR 83 HA -0.03 0.29 0.68 -0.75 4.56 4.74 2d7qA19 TYR 83 HB2 -0.01 0.03 -0.34 -0.04 3.06 2.69 2d7qA19 TYR 83 HB3 0.00 -0.04 -0.12 -0.04 2.98 2.77 2d7qA19 TYR 83 HD2 -0.02 -0.03 -0.21 -0.04 7.15 6.84 2d7qA19 TYR 83 HE2 -0.00 -0.00 -0.30 -0.04 6.85 6.50 2d7qA19 GLY 84 H -0.73 0.32 0.14 -0.55 8.43 7.62 2d7qA19 GLY 84 HA2 -0.23 -0.02 0.32 -0.51 4.01 3.57 2d7qA19 GLY 84 HA3 -0.15 0.01 0.29 -0.51 4.01 3.65 2d7qA19 GLY 85 H -0.09 0.02 -0.44 -0.55 8.43 7.38 2d7qA19 GLY 85 HA2 -0.03 0.03 0.29 -0.51 4.01 3.80 2d7qA19 GLY 85 HA3 -0.01 0.16 0.59 -0.51 4.01 4.25 2d7qA19 PRO 86 HA -0.01 0.07 0.35 -0.51 4.44 4.33 2d7qA19 PRO 86 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 2d7qA19 PRO 86 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2d7qA19 PRO 86 HG2 0.01 0.04 -0.03 -0.04 2.03 2.00 2d7qA19 PRO 86 HG3 -0.00 0.05 0.03 -0.04 2.03 2.06 2d7qA19 PRO 86 HD2 -0.01 0.13 0.17 -0.04 3.68 3.94 2d7qA19 PRO 86 HD3 -0.02 0.11 0.11 -0.04 3.65 3.81 2d7qA19 GLN 87 H 0.02 -0.04 -0.87 -0.55 8.47 7.03 2d7qA19 GLN 87 HA 0.11 0.15 0.66 -0.75 4.36 4.52 2d7qA19 GLN 87 HB2 0.03 -0.01 -0.05 -0.04 2.15 2.09 2d7qA19 GLN 87 HB3 0.06 0.07 0.06 -0.04 2.02 2.16 2d7qA19 GLN 87 HG2 0.02 -0.06 -0.12 -0.04 2.40 2.21 2d7qA19 GLN 87 HG3 0.02 0.01 -0.02 -0.04 2.39 2.36 2d7qA19 GLN 87 HE21 0.04 -0.01 -0.25 -0.04 6.97 6.70 2d7qA19 GLN 87 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.64 2d7qA19 HIS 88 H 0.19 0.09 0.09 -0.55 8.41 8.24 2d7qA19 HIS 88 HA -0.01 0.17 0.71 -0.75 4.63 4.74 2d7qA19 HIS 88 HB2 -0.05 -0.01 -0.00 -0.04 3.26 3.16 2d7qA19 HIS 88 HB3 -0.09 0.09 -0.18 -0.04 3.20 2.98 2d7qA19 HIS 88 HD2 -0.02 -0.04 -0.16 -0.04 6.97 6.70 2d7qA19 HIS 88 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.58 2d7qA19 ILE 89 H 0.02 0.41 0.26 -0.55 8.25 8.40 2d7qA19 ILE 89 HA 0.05 0.02 0.47 -0.75 4.18 3.97 2d7qA19 ILE 89 HB 0.06 0.21 0.05 -0.04 1.89 2.17 2d7qA19 ILE 89 HG12 0.07 0.17 -0.05 -0.04 1.49 1.64 2d7qA19 ILE 89 HG13 0.07 -0.13 -0.17 -0.04 1.21 0.93 2d7qA19 ILE 89 HG23 0.09 -0.03 -0.12 -0.04 0.93 0.83 2d7qA19 ILE 89 HD13 0.15 0.01 -0.30 -0.04 0.88 0.70 2d7qA19 VAL 90 H 0.04 0.12 0.05 -0.55 8.24 7.89 2d7qA19 VAL 90 HA -0.00 -0.02 0.38 -0.75 4.13 3.73 2d7qA19 VAL 90 HB 0.03 -0.07 0.19 -0.04 2.12 2.23 2d7qA19 VAL 90 HG13 0.05 0.03 0.18 -0.04 0.97 1.19 2d7qA19 VAL 90 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.87 2d7qA19 GLY 91 H -0.07 0.13 0.17 -0.55 8.43 8.12 2d7qA19 GLY 91 HA2 -0.10 -0.05 0.40 -0.51 4.01 3.75 2d7qA19 GLY 91 HA3 -0.04 0.14 0.90 -0.51 4.01 4.50 2d7qA19 SER 92 H -0.31 0.49 -0.28 -0.55 8.46 7.82 2d7qA19 SER 92 HA -1.03 -0.01 0.15 -0.75 4.49 2.85 2d7qA19 SER 92 HB2 -0.08 0.12 0.16 -0.04 3.95 4.11 2d7qA19 SER 92 HB3 0.05 -0.12 0.15 -0.04 3.93 3.97 2d7qA19 PRO 93 HA 0.01 -0.00 0.47 -0.51 4.44 4.40 2d7qA19 PRO 93 HB2 0.01 0.04 -0.12 -0.04 2.28 2.16 2d7qA19 PRO 93 HB3 0.18 -0.04 0.04 -0.04 2.02 2.16 2d7qA19 PRO 93 HG2 -0.10 0.03 0.00 -0.04 2.03 1.92 2d7qA19 PRO 93 HG3 -0.15 -0.00 0.03 -0.04 2.03 1.86 2d7qA19 PRO 93 HD2 -0.19 0.12 0.29 -0.04 3.68 3.86 2d7qA19 PRO 93 HD3 -0.47 0.03 0.18 -0.04 3.65 3.35 2d7qA19 PHE 94 H 0.06 0.65 0.32 -0.55 8.34 8.81 2d7qA19 PHE 94 HA -0.02 0.22 0.99 -0.75 4.62 5.05 2d7qA19 PHE 94 HB2 -0.15 -0.05 0.17 -0.04 3.15 3.08 2d7qA19 PHE 94 HB3 -0.10 0.10 -0.01 -0.04 3.06 3.01 2d7qA19 PHE 94 HD2 -0.09 0.01 -0.03 -0.04 7.28 7.12 2d7qA19 PHE 94 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 2d7qA19 PHE 94 HZ -0.02 0.05 0.03 -0.04 7.32 7.33 2d7qA19 LYS 95 H 0.10 0.19 0.17 -0.55 8.42 8.32 2d7qA19 LYS 95 HA 0.07 0.06 0.74 -0.75 4.32 4.43 2d7qA19 LYS 95 HB2 0.03 -0.00 0.04 -0.04 1.87 1.90 2d7qA19 LYS 95 HB3 0.05 0.01 0.05 -0.04 1.79 1.85 2d7qA19 LYS 95 HG2 0.04 -0.00 -0.20 -0.04 1.46 1.26 2d7qA19 LYS 95 HG3 0.03 -0.01 -0.13 -0.04 1.46 1.31 2d7qA19 LYS 95 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2d7qA19 LYS 95 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 2d7qA19 LYS 95 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.87 2d7qA19 LYS 95 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2d7qA19 ALA 96 H 0.10 0.41 0.18 -0.55 8.40 8.55 2d7qA19 ALA 96 HA 0.10 0.27 0.65 -0.75 4.34 4.59 2d7qA19 ALA 96 HB3 0.14 -0.06 -0.12 -0.04 1.41 1.33 2d7qA19 LYS 97 H 0.09 0.55 0.04 -0.55 8.42 8.54 2d7qA19 LYS 97 HA 0.11 0.18 1.03 -0.75 4.32 4.89 2d7qA19 LYS 97 HB2 0.06 -0.04 -0.01 -0.04 1.87 1.84 2d7qA19 LYS 97 HB3 0.06 0.06 0.20 -0.04 1.79 2.07 2d7qA19 LYS 97 HG2 0.05 -0.01 -0.22 -0.04 1.46 1.25 2d7qA19 LYS 97 HG3 0.06 0.02 -0.07 -0.04 1.46 1.43 2d7qA19 LYS 97 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 2d7qA19 LYS 97 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2d7qA19 LYS 97 HE2 0.04 0.05 0.01 -0.04 2.99 3.04 2d7qA19 LYS 97 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2d7qA19 VAL 98 H 0.19 0.68 0.38 -0.55 8.24 8.94 2d7qA19 VAL 98 HA 0.09 0.09 0.78 -0.75 4.13 4.33 2d7qA19 VAL 98 HB 0.29 -0.02 0.12 -0.04 2.12 2.46 2d7qA19 VAL 98 HG13 0.08 -0.03 -0.37 -0.04 0.97 0.61 2d7qA19 VAL 98 HG23 0.10 -0.03 -0.16 -0.04 0.95 0.81 2d7qA19 THR 99 H 0.05 0.48 0.29 -0.55 8.28 8.55 2d7qA19 THR 99 HA 0.05 0.19 0.96 -0.75 4.39 4.84 2d7qA19 THR 99 HB 0.03 -0.08 0.16 -0.04 4.32 4.38 2d7qA19 THR 99 HG23 0.04 0.07 -0.12 -0.04 1.22 1.16 2d7qA19 GLY 100 H 0.03 0.11 0.16 -0.55 8.43 8.18 2d7qA19 GLY 100 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 2d7qA19 GLY 100 HA3 0.03 0.16 0.90 -0.51 4.01 4.58 2d7qA19 PRO 101 HA 0.02 0.02 0.46 -0.51 4.44 4.44 2d7qA19 PRO 101 HB2 0.02 0.10 -0.08 -0.04 2.28 2.28 2d7qA19 PRO 101 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2d7qA19 PRO 101 HG2 0.02 0.06 -0.03 -0.04 2.03 2.03 2d7qA19 PRO 101 HG3 0.01 0.06 0.04 -0.04 2.03 2.11 2d7qA19 PRO 101 HD2 0.02 0.13 0.21 -0.04 3.68 4.00 2d7qA19 PRO 101 HD3 0.02 0.11 0.17 -0.04 3.65 3.91 2d7qA19 ARG 102 H 0.02 -0.02 0.14 -0.55 8.46 8.05 2d7qA19 ARG 102 HA 0.04 0.09 0.56 -0.75 4.34 4.28 2d7qA19 ARG 102 HB2 0.03 -0.09 0.19 -0.04 1.90 1.98 2d7qA19 ARG 102 HB3 0.02 0.06 0.21 -0.04 1.80 2.04 2d7qA19 ARG 102 HG2 0.04 0.15 0.03 -0.04 1.67 1.85 2d7qA19 ARG 102 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 2d7qA19 ARG 102 HD2 0.02 0.04 0.01 -0.04 3.22 3.26 2d7qA19 ARG 102 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 2d7qA19 LEU 103 H 0.04 0.29 0.13 -0.55 8.37 8.27 2d7qA19 LEU 103 HA 0.02 0.10 0.41 -0.75 4.35 4.12 2d7qA19 LEU 103 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 2d7qA19 LEU 103 HB3 0.02 -0.05 0.20 -0.04 1.64 1.76 2d7qA19 LEU 103 HG 0.02 -0.01 -0.20 -0.04 1.64 1.41 2d7qA19 LEU 103 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.66 2d7qA19 LEU 103 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 2d7qA19 SER 104 H 0.03 0.43 -0.80 -0.55 8.46 7.57 2d7qA19 SER 104 HA 0.03 0.10 0.88 -0.75 4.49 4.74 2d7qA19 SER 104 HB2 0.03 -0.04 0.01 -0.04 3.95 3.91 2d7qA19 SER 104 HB3 0.05 -0.00 -0.17 -0.04 3.93 3.76 2d7qA19 GLY 105 H 0.02 0.17 -0.11 -0.55 8.43 7.96 2d7qA19 GLY 105 HA2 0.01 -0.08 0.36 -0.51 4.01 3.80 2d7qA19 GLY 105 HA3 0.01 0.19 0.75 -0.51 4.01 4.45 2d7qA19 SER 106 H 0.01 0.02 0.09 -0.55 8.46 8.03 2d7qA19 SER 106 HA 0.01 0.02 0.31 -0.75 4.49 4.08 2d7qA19 SER 106 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 2d7qA19 SER 106 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2d7qA19 GLY 107 H 0.01 0.17 0.18 -0.55 8.43 8.25 2d7qA19 GLY 107 HA2 0.01 -0.01 0.38 -0.51 4.01 3.87 2d7qA19 GLY 107 HA3 0.01 0.14 0.44 -0.51 4.01 4.09 2d7qA19 PRO 108 HA 0.01 0.07 0.45 -0.51 4.44 4.45 2d7qA19 PRO 108 HB2 0.00 0.02 -0.02 -0.04 2.28 2.25 2d7qA19 PRO 108 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2d7qA19 PRO 108 HG2 0.00 -0.01 0.14 -0.04 2.03 2.12 2d7qA19 PRO 108 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2d7qA19 PRO 108 HD2 0.01 0.16 0.26 -0.04 3.68 4.06 2d7qA19 PRO 108 HD3 0.00 0.11 0.18 -0.04 3.65 3.90 2d7qA19 SER 109 H 0.01 0.05 -0.04 -0.55 8.46 7.93 2d7qA19 SER 109 HA 0.01 -0.04 0.38 -0.75 4.49 4.08 2d7qA19 SER 109 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 2d7qA19 SER 109 HB3 0.01 0.10 -0.01 -0.04 3.93 3.98 2d7qA19 SER 110 H 0.01 0.04 0.21 -0.55 8.46 8.18 2d7qA19 SER 110 HA 0.01 0.24 0.86 -0.75 4.49 4.84 2d7qA19 SER 110 HB2 0.01 -0.10 0.14 -0.04 3.95 3.96 2d7qA19 SER 110 HB3 0.01 0.11 0.05 -0.04 3.93 4.06 2d7qA19 GLY 111 H 0.01 0.08 0.10 -0.55 8.43 8.08 2d7qA19 GLY 111 HA2 0.01 0.18 0.44 -0.51 4.01 4.13 2d7qA19 GLY 111 HA3 0.01 0.11 0.20 -0.51 4.01 3.82