============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 31 0.900 -5.615 10.182 12.421 -99.200 -91.000 TYR 40 0.840 -10.489 10.677 -0.008 -99.200 -91.000 TRP 42 1.040 -7.560 3.602 0.586 -99.200 -91.000 TRP6 42 1.020 -6.232 3.313 2.514 -99.200 -91.000 TYR 43 0.840 -2.718 3.226 -5.908 -99.200 -91.000 TYR 57 0.840 -15.465 9.005 -3.626 -99.200 -91.000 TYR 70 0.840 -13.638 -3.356 -4.951 -99.200 -91.000 TYR 77 0.840 -15.582 4.342 5.886 -99.200 -91.000 TYR 95 0.840 -3.648 -3.702 2.506 -99.200 -91.000 PHE 113 1.000 -5.457 -4.836 8.400 -99.200 -91.000 HIS 116 0.900 -4.194 -11.015 16.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dksA20 GLY 1 HA2 -0.23 -0.06 0.12 -0.51 4.01 3.32 2dksA20 GLY 1 HA3 -0.43 -0.01 0.04 -0.51 4.01 3.10 2dksA20 SER 2 H -0.09 0.08 0.03 -0.55 8.46 7.94 2dksA20 SER 2 HA -0.04 -0.06 0.42 -0.75 4.49 4.06 2dksA20 SER 2 HB2 -0.03 0.03 0.14 -0.04 3.95 4.06 2dksA20 SER 2 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.89 2dksA20 SER 3 H -0.03 -0.01 0.24 -0.55 8.46 8.12 2dksA20 SER 3 HA -0.03 0.23 0.82 -0.75 4.49 4.75 2dksA20 SER 3 HB2 -0.03 0.12 -0.04 -0.04 3.95 3.96 2dksA20 SER 3 HB3 -0.02 -0.10 0.12 -0.04 3.93 3.89 2dksA20 GLY 4 H -0.02 -0.00 0.13 -0.55 8.43 7.99 2dksA20 GLY 4 HA2 -0.01 0.05 0.33 -0.51 4.01 3.88 2dksA20 GLY 4 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.82 2dksA20 SER 5 H -0.01 0.00 -0.10 -0.55 8.46 7.81 2dksA20 SER 5 HA -0.00 0.07 0.54 -0.75 4.49 4.34 2dksA20 SER 5 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 2dksA20 SER 5 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2dksA20 SER 6 H -0.00 0.16 0.17 -0.55 8.46 8.24 2dksA20 SER 6 HA -0.01 0.17 0.84 -0.75 4.49 4.74 2dksA20 SER 6 HB2 -0.00 0.14 0.04 -0.04 3.95 4.08 2dksA20 SER 6 HB3 -0.00 -0.05 0.16 -0.04 3.93 3.99 2dksA20 GLY 7 H -0.00 0.22 -0.05 -0.55 8.43 8.05 2dksA20 GLY 7 HA2 0.00 0.17 0.78 -0.51 4.01 4.45 2dksA20 GLY 7 HA3 0.00 -0.05 0.30 -0.51 4.01 3.75 2dksA20 THR 8 H 0.00 0.12 0.14 -0.55 8.28 8.00 2dksA20 THR 8 HA 0.01 0.20 0.92 -0.75 4.39 4.77 2dksA20 THR 8 HB 0.01 0.08 0.07 -0.04 4.32 4.43 2dksA20 THR 8 HG23 0.00 0.02 -0.08 -0.04 1.22 1.13 2dksA20 ALA 9 H 0.01 0.16 0.18 -0.55 8.40 8.20 2dksA20 ALA 9 HA 0.01 0.20 0.91 -0.75 4.34 4.70 2dksA20 ALA 9 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2dksA20 GLN 10 H 0.03 0.21 0.06 -0.55 8.47 8.21 2dksA20 GLN 10 HA 0.02 0.07 0.68 -0.75 4.36 4.38 2dksA20 GLN 10 HB2 0.01 0.05 0.00 -0.04 2.15 2.18 2dksA20 GLN 10 HB3 0.01 0.04 -0.22 -0.04 2.02 1.81 2dksA20 GLN 10 HG2 0.02 -0.06 0.01 -0.04 2.40 2.33 2dksA20 GLN 10 HG3 0.02 0.07 -0.08 -0.04 2.39 2.36 2dksA20 GLN 10 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2dksA20 GLN 10 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 2dksA20 LEU 11 H 0.02 0.10 0.10 -0.55 8.37 8.05 2dksA20 LEU 11 HA 0.03 0.28 0.41 -0.75 4.35 4.31 2dksA20 LEU 11 HB2 0.01 -0.04 0.14 -0.04 1.64 1.71 2dksA20 LEU 11 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 2dksA20 LEU 11 HG 0.00 0.05 -0.17 -0.04 1.64 1.48 2dksA20 LEU 11 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 2dksA20 LEU 11 HD23 -0.04 0.02 -0.21 -0.04 0.89 0.62 2dksA20 THR 12 H 0.06 0.34 0.32 -0.55 8.28 8.45 2dksA20 THR 12 HA 0.04 0.15 0.93 -0.75 4.39 4.76 2dksA20 THR 12 HB 0.06 0.18 0.01 -0.04 4.32 4.54 2dksA20 THR 12 HG23 0.19 -0.04 -0.14 -0.04 1.22 1.19 2dksA20 ILE 13 H 0.07 0.21 0.19 -0.55 8.25 8.17 2dksA20 ILE 13 HA -0.02 0.32 1.09 -0.75 4.18 4.82 2dksA20 ILE 13 HB 0.10 -0.06 -0.05 -0.04 1.89 1.84 2dksA20 ILE 13 HG12 0.06 0.13 -0.05 -0.04 1.49 1.59 2dksA20 ILE 13 HG13 -0.02 -0.06 -0.48 -0.04 1.21 0.60 2dksA20 ILE 13 HG23 0.20 0.03 -0.19 -0.04 0.93 0.93 2dksA20 ILE 13 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.70 2dksA20 GLU 14 H 0.00 0.75 0.24 -0.55 8.60 9.04 2dksA20 GLU 14 HA 0.08 0.14 0.90 -0.75 4.29 4.66 2dksA20 GLU 14 HB2 0.21 -0.01 -0.22 -0.04 2.09 2.03 2dksA20 GLU 14 HB3 0.14 -0.04 -0.04 -0.04 1.99 2.01 2dksA20 GLU 14 HG2 0.09 0.01 -0.09 -0.04 2.34 2.31 2dksA20 GLU 14 HG3 0.06 0.04 0.02 -0.04 2.34 2.41 2dksA20 ALA 15 H 0.06 0.16 0.16 -0.55 8.40 8.23 2dksA20 ALA 15 HA -0.09 0.05 0.63 -0.75 4.34 4.18 2dksA20 ALA 15 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2dksA20 VAL 16 H -0.15 0.34 0.09 -0.55 8.24 7.97 2dksA20 VAL 16 HA -0.05 -0.04 0.85 -0.75 4.13 4.15 2dksA20 VAL 16 HB -0.10 0.08 0.25 -0.04 2.12 2.30 2dksA20 VAL 16 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 2dksA20 VAL 16 HG23 -0.02 0.02 -0.29 -0.04 0.95 0.62 2dksA20 PRO 17 HA -0.03 0.13 0.34 -0.51 4.44 4.38 2dksA20 PRO 17 HB2 0.02 -0.15 0.05 -0.04 2.28 2.16 2dksA20 PRO 17 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 2dksA20 PRO 17 HG2 -0.03 -0.05 -0.24 -0.04 2.03 1.66 2dksA20 PRO 17 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 2dksA20 PRO 17 HD2 -0.12 0.19 0.40 -0.04 3.68 4.11 2dksA20 PRO 17 HD3 -0.07 0.11 0.25 -0.04 3.65 3.90 2dksA20 SER 18 H 0.02 0.11 0.13 -0.55 8.46 8.18 2dksA20 SER 18 HA 0.06 0.20 0.68 -0.75 4.49 4.67 2dksA20 SER 18 HB2 0.04 0.04 0.15 -0.04 3.95 4.13 2dksA20 SER 18 HB3 0.05 -0.01 0.07 -0.04 3.93 4.00 2dksA20 ASN 19 H 0.08 0.02 -0.12 -0.55 8.53 7.97 2dksA20 ASN 19 HA 0.22 0.30 0.79 -0.75 4.76 5.32 2dksA20 ASN 19 HB2 0.16 -0.07 0.09 -0.04 2.88 3.02 2dksA20 ASN 19 HB3 0.31 0.06 0.02 -0.04 2.79 3.14 2dksA20 ASN 19 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 2dksA20 ASN 19 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 2dksA20 ALA 20 H 0.20 0.22 0.01 -0.55 8.40 8.28 2dksA20 ALA 20 HA -0.02 0.19 0.78 -0.75 4.34 4.54 2dksA20 ALA 20 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.22 2dksA20 ALA 21 H -0.09 0.13 0.11 -0.55 8.40 8.00 2dksA20 ALA 21 HA -0.27 0.32 0.91 -0.75 4.34 4.55 2dksA20 ALA 21 HB3 -0.16 0.07 0.01 -0.04 1.41 1.28 2dksA20 GLU 22 H -0.07 0.16 -0.06 -0.55 8.60 8.08 2dksA20 GLU 22 HA -0.01 0.13 0.22 -0.75 4.29 3.87 2dksA20 GLU 22 HB2 -0.03 -0.06 0.14 -0.04 2.09 2.11 2dksA20 GLU 22 HB3 -0.02 0.09 0.01 -0.04 1.99 2.04 2dksA20 GLU 22 HG2 -0.01 -0.08 0.14 -0.04 2.34 2.35 2dksA20 GLU 22 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 2dksA20 GLY 23 H -0.01 0.65 0.20 -0.55 8.43 8.72 2dksA20 GLY 23 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 2dksA20 GLY 23 HA3 -0.02 0.15 0.81 -0.51 4.01 4.43 2dksA20 LYS 24 H -0.03 0.56 -0.01 -0.55 8.42 8.39 2dksA20 LYS 24 HA -0.04 0.15 0.68 -0.75 4.32 4.36 2dksA20 LYS 24 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 2dksA20 LYS 24 HB3 -0.05 -0.02 0.18 -0.04 1.79 1.86 2dksA20 LYS 24 HG2 -0.04 0.10 -0.14 -0.04 1.46 1.33 2dksA20 LYS 24 HG3 -0.05 -0.18 0.09 -0.04 1.46 1.27 2dksA20 LYS 24 HD2 -0.03 0.00 0.07 -0.04 1.69 1.68 2dksA20 LYS 24 HD3 -0.04 0.04 0.04 -0.04 1.68 1.69 2dksA20 LYS 24 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.88 2dksA20 LYS 24 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2dksA20 GLU 25 H -0.06 0.19 0.21 -0.55 8.60 8.38 2dksA20 GLU 25 HA -0.10 0.33 1.10 -0.75 4.29 4.86 2dksA20 GLU 25 HB2 -0.08 -0.01 0.04 -0.04 2.09 1.99 2dksA20 GLU 25 HB3 -0.10 0.09 -0.02 -0.04 1.99 1.92 2dksA20 GLU 25 HG2 -0.06 -0.10 -0.04 -0.04 2.34 2.09 2dksA20 GLU 25 HG3 -0.05 -0.09 -0.15 -0.04 2.34 2.00 2dksA20 VAL 26 H -0.25 0.72 0.29 -0.55 8.24 8.45 2dksA20 VAL 26 HA -0.27 0.29 0.89 -0.75 4.13 4.28 2dksA20 VAL 26 HB -1.03 -0.05 -0.01 -0.04 2.12 0.99 2dksA20 VAL 26 HG13 -0.72 0.02 -0.28 -0.04 0.97 -0.06 2dksA20 VAL 26 HG23 -0.35 0.02 -0.36 -0.04 0.95 0.22 2dksA20 LEU 27 H -0.25 0.75 0.19 -0.55 8.37 8.51 2dksA20 LEU 27 HA -0.33 0.16 1.01 -0.75 4.35 4.44 2dksA20 LEU 27 HB2 -0.24 -0.02 -0.05 -0.04 1.64 1.29 2dksA20 LEU 27 HB3 -0.19 0.14 0.23 -0.04 1.64 1.78 2dksA20 LEU 27 HG -0.29 -0.01 -0.47 -0.04 1.64 0.83 2dksA20 LEU 27 HD13 -0.68 -0.01 -0.21 -0.04 0.93 -0.00 2dksA20 LEU 27 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 2dksA20 LEU 28 H -0.34 0.52 0.16 -0.55 8.37 8.17 2dksA20 LEU 28 HA -0.11 0.26 0.76 -0.75 4.35 4.51 2dksA20 LEU 28 HB2 -0.24 -0.13 0.26 -0.04 1.64 1.49 2dksA20 LEU 28 HB3 0.12 0.06 -0.04 -0.04 1.64 1.74 2dksA20 LEU 28 HG -0.37 -0.05 -0.09 -0.04 1.64 1.09 2dksA20 LEU 28 HD13 -0.27 -0.00 -0.02 -0.04 0.93 0.60 2dksA20 LEU 28 HD23 0.00 0.00 -0.37 -0.04 0.89 0.49 2dksA20 LEU 29 H -0.09 0.65 0.41 -0.55 8.37 8.80 2dksA20 LEU 29 HA -0.15 0.03 0.52 -0.75 4.35 3.99 2dksA20 LEU 29 HB2 -0.08 0.06 0.11 -0.04 1.64 1.69 2dksA20 LEU 29 HB3 -0.27 0.02 -0.01 -0.04 1.64 1.34 2dksA20 LEU 29 HG -0.14 -0.00 -0.09 -0.04 1.64 1.36 2dksA20 LEU 29 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2dksA20 LEU 29 HD23 -0.11 -0.00 -0.00 -0.04 0.89 0.74 2dksA20 VAL 30 H -0.23 0.16 0.16 -0.55 8.24 7.78 2dksA20 VAL 30 HA -0.22 0.28 1.11 -0.75 4.13 4.55 2dksA20 VAL 30 HB -0.11 0.07 0.06 -0.04 2.12 2.09 2dksA20 VAL 30 HG13 -0.08 0.03 -0.02 -0.04 0.97 0.86 2dksA20 VAL 30 HG23 -0.02 -0.05 -0.49 -0.04 0.95 0.35 2dksA20 HIS 31 H -0.10 0.71 0.31 -0.55 8.41 8.79 2dksA20 HIS 31 HA 0.01 0.18 0.95 -0.75 4.63 5.01 2dksA20 HIS 31 HB2 0.01 -0.00 -0.03 -0.04 3.26 3.20 2dksA20 HIS 31 HB3 0.01 -0.03 0.09 -0.04 3.20 3.22 2dksA20 HIS 31 HD2 0.01 -0.01 -0.27 -0.04 6.97 6.66 2dksA20 HIS 31 HE1 -0.01 0.00 -0.12 -0.04 7.75 7.58 2dksA20 ASN 32 H 0.11 0.19 0.13 -0.55 8.53 8.41 2dksA20 ASN 32 HA 0.05 0.07 0.28 -0.75 4.76 4.40 2dksA20 ASN 32 HB2 0.05 0.20 -0.50 -0.04 2.88 2.59 2dksA20 ASN 32 HB3 0.03 -0.05 -0.05 -0.04 2.79 2.68 2dksA20 ASN 32 HD21 0.02 0.08 0.00 -0.04 7.03 7.10 2dksA20 ASN 32 HD22 0.04 0.08 0.03 -0.04 7.74 7.84 2dksA20 LEU 33 H 0.04 -0.03 -0.38 -0.55 8.37 7.46 2dksA20 LEU 33 HA 0.03 0.05 0.23 -0.75 4.35 3.90 2dksA20 LEU 33 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.57 2dksA20 LEU 33 HB3 0.07 0.07 -0.07 -0.04 1.64 1.66 2dksA20 LEU 33 HG -0.01 -0.03 -0.25 -0.04 1.64 1.30 2dksA20 LEU 33 HD13 0.00 0.05 -0.06 -0.04 0.93 0.88 2dksA20 LEU 33 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2dksA20 PRO 34 HA 0.03 0.12 0.34 -0.51 4.44 4.41 2dksA20 PRO 34 HB2 0.03 -0.21 -0.04 -0.04 2.28 2.01 2dksA20 PRO 34 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 2dksA20 PRO 34 HG2 0.07 0.03 -0.23 -0.04 2.03 1.86 2dksA20 PRO 34 HG3 0.05 0.03 -0.14 -0.04 2.03 1.94 2dksA20 PRO 34 HD2 0.08 0.12 0.05 -0.04 3.68 3.89 2dksA20 PRO 34 HD3 0.04 0.15 0.08 -0.04 3.65 3.88 2dksA20 GLN 35 H 0.02 0.02 0.08 -0.55 8.47 8.04 2dksA20 GLN 35 HA 0.03 0.23 0.63 -0.75 4.36 4.50 2dksA20 GLN 35 HB2 0.01 0.05 0.02 -0.04 2.15 2.19 2dksA20 GLN 35 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 2dksA20 GLN 35 HG2 0.01 -0.08 0.15 -0.04 2.40 2.44 2dksA20 GLN 35 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 2dksA20 GLN 35 HE21 0.00 -0.05 0.03 -0.04 6.97 6.91 2dksA20 GLN 35 HE22 0.00 0.04 0.01 -0.04 7.69 7.71 2dksA20 ASP 36 H 0.01 -0.03 -0.01 -0.55 8.40 7.83 2dksA20 ASP 36 HA 0.01 0.35 0.82 -0.75 4.63 5.06 2dksA20 ASP 36 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 2dksA20 ASP 36 HB3 0.00 0.15 -0.03 -0.04 2.70 2.78 2dksA20 PRO 37 HA -0.02 0.15 0.41 -0.51 4.44 4.46 2dksA20 PRO 37 HB2 -0.21 -0.02 0.05 -0.04 2.28 2.05 2dksA20 PRO 37 HB3 0.18 0.02 -0.04 -0.04 2.02 2.14 2dksA20 PRO 37 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 2dksA20 PRO 37 HG3 0.24 0.11 -0.07 -0.04 2.03 2.27 2dksA20 PRO 37 HD2 0.04 0.17 0.01 -0.04 3.68 3.86 2dksA20 PRO 37 HD3 0.07 0.18 -0.43 -0.04 3.65 3.42 2dksA20 ARG 38 H -0.07 0.19 0.55 -0.55 8.46 8.58 2dksA20 ARG 38 HA -0.11 -0.04 0.28 -0.75 4.34 3.72 2dksA20 ARG 38 HB2 -0.06 -0.12 -0.46 -0.04 1.90 1.22 2dksA20 ARG 38 HB3 -0.08 0.04 -0.20 -0.04 1.80 1.51 2dksA20 ARG 38 HG2 -0.09 -0.07 -0.02 -0.04 1.67 1.45 2dksA20 ARG 38 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.57 2dksA20 ARG 38 HD2 -0.04 0.00 -0.05 -0.04 3.22 3.09 2dksA20 ARG 38 HD3 -0.05 0.03 -0.11 -0.04 3.22 3.05 2dksA20 GLY 39 H -0.20 0.32 -0.43 -0.55 8.43 7.58 2dksA20 GLY 39 HA2 -0.50 -0.03 0.60 -0.51 4.01 3.57 2dksA20 GLY 39 HA3 -0.24 0.03 0.52 -0.51 4.01 3.81 2dksA20 TYR 40 H -0.20 0.40 0.36 -0.55 8.29 8.30 2dksA20 TYR 40 HA -0.02 0.20 1.02 -0.75 4.56 5.00 2dksA20 TYR 40 HB2 0.21 -0.06 0.10 -0.04 3.06 3.28 2dksA20 TYR 40 HB3 0.02 0.05 0.08 -0.04 2.98 3.08 2dksA20 TYR 40 HD2 0.17 0.02 -0.02 -0.04 7.15 7.28 2dksA20 TYR 40 HE2 0.13 0.01 -0.06 -0.04 6.85 6.88 2dksA20 ASN 41 H -0.02 0.55 0.27 -0.55 8.53 8.78 2dksA20 ASN 41 HA -0.01 0.12 0.96 -0.75 4.76 5.08 2dksA20 ASN 41 HB2 0.07 0.02 0.03 -0.04 2.88 2.96 2dksA20 ASN 41 HB3 -0.17 -0.01 -0.03 -0.04 2.79 2.54 2dksA20 ASN 41 HD21 0.02 -0.01 -0.45 -0.04 7.03 6.55 2dksA20 ASN 41 HD22 0.00 -0.03 -0.25 -0.04 7.74 7.43 2dksA20 TRP 42 H 0.14 0.51 0.31 -0.55 7.97 8.38 2dksA20 TRP 42 HA -0.01 0.19 0.93 -0.75 4.62 4.98 2dksA20 TRP 42 HB2 -0.01 -0.02 0.14 -0.04 3.23 3.30 2dksA20 TRP 42 HB3 0.06 0.06 0.03 -0.04 3.23 3.34 2dksA20 TRP 42 HD1 0.05 -0.03 -0.14 -0.04 7.22 7.06 2dksA20 TRP 42 HE1 -0.03 -0.05 -0.50 -0.04 10.20 9.58 2dksA20 TRP 42 HE3 0.14 0.03 -0.13 -0.04 7.59 7.60 2dksA20 TRP 42 HZ2 -0.09 0.22 0.13 -0.04 7.44 7.66 2dksA20 TRP 42 HZ3 0.09 0.23 0.04 -0.04 7.13 7.45 2dksA20 TRP 42 HH2 -0.03 0.03 0.01 -0.04 7.19 7.15 2dksA20 TYR 43 H 0.39 0.73 0.41 -0.55 8.29 9.26 2dksA20 TYR 43 HA 0.18 -0.02 0.93 -0.75 4.56 4.89 2dksA20 TYR 43 HB2 0.08 0.02 0.01 -0.04 3.06 3.12 2dksA20 TYR 43 HB3 0.07 -0.02 0.11 -0.04 2.98 3.11 2dksA20 TYR 43 HD2 0.04 0.13 -0.10 -0.04 7.15 7.18 2dksA20 TYR 43 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 2dksA20 LYS 44 H 0.22 0.24 0.18 -0.55 8.42 8.51 2dksA20 LYS 44 HA -0.11 0.22 1.13 -0.75 4.32 4.81 2dksA20 LYS 44 HB2 0.07 0.04 0.13 -0.04 1.87 2.07 2dksA20 LYS 44 HB3 0.03 -0.05 0.24 -0.04 1.79 1.97 2dksA20 LYS 44 HG2 -0.12 -0.05 -0.07 -0.04 1.46 1.18 2dksA20 LYS 44 HG3 -0.42 0.08 0.16 -0.04 1.46 1.24 2dksA20 LYS 44 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2dksA20 LYS 44 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2dksA20 LYS 44 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.85 2dksA20 LYS 44 HE3 -0.14 0.06 0.01 -0.04 2.99 2.88 2dksA20 GLY 45 H -0.19 0.80 0.35 -0.55 8.43 8.85 2dksA20 GLY 45 HA2 -0.07 0.06 0.32 -0.51 4.01 3.80 2dksA20 GLY 45 HA3 -0.02 0.15 0.96 -0.51 4.01 4.59 2dksA20 GLU 46 H -0.01 0.19 0.06 -0.55 8.60 8.29 2dksA20 GLU 46 HA 0.02 0.19 0.78 -0.75 4.29 4.53 2dksA20 GLU 46 HB2 -0.00 0.01 0.05 -0.04 2.09 2.10 2dksA20 GLU 46 HB3 0.01 0.02 0.16 -0.04 1.99 2.14 2dksA20 GLU 46 HG2 0.01 0.05 -0.15 -0.04 2.34 2.22 2dksA20 GLU 46 HG3 -0.01 -0.05 -0.19 -0.04 2.34 2.05 2dksA20 THR 47 H 0.01 0.22 -0.26 -0.55 8.28 7.70 2dksA20 THR 47 HA -0.02 0.11 0.35 -0.75 4.39 4.08 2dksA20 THR 47 HB -0.02 0.15 0.05 -0.04 4.32 4.45 2dksA20 THR 47 HG23 -0.02 -0.02 -0.33 -0.04 1.22 0.81 2dksA20 VAL 48 H -0.09 0.17 0.02 -0.55 8.24 7.79 2dksA20 VAL 48 HA -0.43 0.07 0.39 -0.75 4.13 3.40 2dksA20 VAL 48 HB -0.17 0.01 0.13 -0.04 2.12 2.05 2dksA20 VAL 48 HG13 -0.44 0.01 -0.19 -0.04 0.97 0.31 2dksA20 VAL 48 HG23 -0.14 0.02 -0.07 -0.04 0.95 0.72 2dksA20 ASP 49 H -0.31 0.27 0.15 -0.55 8.40 7.97 2dksA20 ASP 49 HA -0.09 0.18 0.95 -0.75 4.63 4.92 2dksA20 ASP 49 HB2 0.03 -0.20 0.05 -0.04 2.71 2.55 2dksA20 ASP 49 HB3 -0.02 0.07 -0.05 -0.04 2.70 2.66 2dksA20 ALA 50 H -0.05 0.26 0.09 -0.55 8.40 8.16 2dksA20 ALA 50 HA 0.20 0.14 0.46 -0.75 4.34 4.38 2dksA20 ALA 50 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 2dksA20 ASN 51 H 0.04 0.02 -0.20 -0.55 8.53 7.84 2dksA20 ASN 51 HA 0.05 0.18 0.53 -0.75 4.76 4.77 2dksA20 ASN 51 HB2 0.03 0.02 -0.01 -0.04 2.88 2.87 2dksA20 ASN 51 HB3 0.03 0.07 0.07 -0.04 2.79 2.92 2dksA20 ASN 51 HD21 0.02 0.05 0.01 -0.04 7.03 7.08 2dksA20 ASN 51 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 2dksA20 ARG 52 H 0.10 0.06 -0.35 -0.55 8.46 7.72 2dksA20 ARG 52 HA 0.08 0.24 0.77 -0.75 4.34 4.68 2dksA20 ARG 52 HB2 0.10 0.03 0.18 -0.04 1.90 2.17 2dksA20 ARG 52 HB3 0.07 0.01 0.21 -0.04 1.80 2.05 2dksA20 ARG 52 HG2 0.04 -0.17 -0.13 -0.04 1.67 1.37 2dksA20 ARG 52 HG3 0.03 0.07 0.02 -0.04 1.67 1.75 2dksA20 ARG 52 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.14 2dksA20 ARG 52 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 2dksA20 ARG 53 H 0.17 0.17 -0.57 -0.55 8.46 7.67 2dksA20 ARG 53 HA 0.24 0.03 0.49 -0.75 4.34 4.35 2dksA20 ARG 53 HB2 0.28 0.00 0.16 -0.04 1.90 2.30 2dksA20 ARG 53 HB3 0.11 0.00 0.14 -0.04 1.80 2.01 2dksA20 ARG 53 HG2 -0.01 -0.07 -0.29 -0.04 1.67 1.27 2dksA20 ARG 53 HG3 -0.22 0.10 -0.06 -0.04 1.67 1.45 2dksA20 ARG 53 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.08 2dksA20 ARG 53 HD3 0.26 -0.05 -0.04 -0.04 3.22 3.35 2dksA20 ILE 54 H 0.09 0.22 0.31 -0.55 8.25 8.32 2dksA20 ILE 54 HA 0.17 0.11 0.28 -0.75 4.18 3.99 2dksA20 ILE 54 HB 0.21 -0.05 -0.02 -0.04 1.89 1.98 2dksA20 ILE 54 HG12 0.22 0.10 0.03 -0.04 1.49 1.79 2dksA20 ILE 54 HG13 0.21 0.04 0.03 -0.04 1.21 1.45 2dksA20 ILE 54 HG23 0.19 -0.01 -0.10 -0.04 0.93 0.97 2dksA20 ILE 54 HD13 0.43 -0.02 -0.23 -0.04 0.88 1.02 2dksA20 ILE 55 H 0.04 0.35 0.10 -0.55 8.25 8.19 2dksA20 ILE 55 HA -0.09 0.05 0.45 -0.75 4.18 3.84 2dksA20 ILE 55 HB -0.04 0.17 -0.21 -0.04 1.89 1.77 2dksA20 ILE 55 HG12 -0.03 -0.02 -0.25 -0.04 1.49 1.14 2dksA20 ILE 55 HG13 -0.25 -0.01 -0.10 -0.04 1.21 0.81 2dksA20 ILE 55 HG23 0.13 -0.03 -0.22 -0.04 0.93 0.77 2dksA20 ILE 55 HD13 -0.57 0.01 -0.06 -0.04 0.88 0.21 2dksA20 GLY 56 H -0.03 0.38 0.07 -0.55 8.43 8.30 2dksA20 GLY 56 HA2 0.09 0.17 1.09 -0.51 4.01 4.84 2dksA20 GLY 56 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 2dksA20 TYR 57 H 0.20 0.69 0.33 -0.55 8.29 8.96 2dksA20 TYR 57 HA 0.00 0.34 1.16 -0.75 4.56 5.31 2dksA20 TYR 57 HB2 0.07 -0.01 -0.08 -0.04 3.06 2.99 2dksA20 TYR 57 HB3 0.17 -0.07 0.08 -0.04 2.98 3.12 2dksA20 TYR 57 HD2 0.09 -0.01 -0.21 -0.04 7.15 6.99 2dksA20 TYR 57 HE2 0.02 0.03 -0.20 -0.04 6.85 6.66 2dksA20 VAL 58 H -0.42 0.82 0.31 -0.55 8.24 8.40 2dksA20 VAL 58 HA -0.40 0.16 1.14 -0.75 4.13 4.27 2dksA20 VAL 58 HB -0.23 -0.14 0.10 -0.04 2.12 1.81 2dksA20 VAL 58 HG13 -0.17 -0.03 -0.00 -0.04 0.97 0.73 2dksA20 VAL 58 HG23 -0.12 0.03 -0.18 -0.04 0.95 0.64 2dksA20 ILE 59 H -0.45 0.51 0.40 -0.55 8.25 8.16 2dksA20 ILE 59 HA -0.32 0.10 0.59 -0.75 4.18 3.80 2dksA20 ILE 59 HB -0.20 0.15 0.04 -0.04 1.89 1.84 2dksA20 ILE 59 HG12 0.18 -0.02 -0.00 -0.04 1.49 1.61 2dksA20 ILE 59 HG13 -0.34 -0.12 -0.03 -0.04 1.21 0.68 2dksA20 ILE 59 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2dksA20 ILE 59 HD13 -0.32 0.00 -0.02 -0.04 0.88 0.50 2dksA20 SER 60 H -0.19 0.40 0.15 -0.55 8.46 8.27 2dksA20 SER 60 HA -0.07 0.09 0.41 -0.75 4.49 4.17 2dksA20 SER 60 HB2 -0.08 -0.01 0.14 -0.04 3.95 3.95 2dksA20 SER 60 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.86 2dksA20 ASN 61 H -0.17 -0.01 -0.59 -0.55 8.53 7.21 2dksA20 ASN 61 HA -0.05 0.24 0.77 -0.75 4.76 4.96 2dksA20 ASN 61 HB2 -0.06 0.02 -0.14 -0.04 2.88 2.66 2dksA20 ASN 61 HB3 -0.09 -0.07 -0.04 -0.04 2.79 2.55 2dksA20 ASN 61 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 2dksA20 ASN 61 HD22 -0.03 0.07 0.09 -0.04 7.74 7.84 2dksA20 GLN 62 H -0.15 0.05 -0.28 -0.55 8.47 7.55 2dksA20 GLN 62 HA -0.08 0.06 0.43 -0.75 4.36 4.01 2dksA20 GLN 62 HB2 0.04 0.03 -0.19 -0.04 2.15 1.98 2dksA20 GLN 62 HB3 0.14 -0.05 0.20 -0.04 2.02 2.27 2dksA20 GLN 62 HG2 0.16 -0.04 0.11 -0.04 2.40 2.59 2dksA20 GLN 62 HG3 0.02 0.13 0.00 -0.04 2.39 2.50 2dksA20 GLN 62 HE21 0.08 0.01 0.02 -0.04 6.97 7.05 2dksA20 GLN 62 HE22 0.05 -0.04 0.00 -0.04 7.69 7.66 2dksA20 GLN 63 H -0.19 0.10 -0.22 -0.55 8.47 7.61 2dksA20 GLN 63 HA 0.04 0.22 0.97 -0.75 4.36 4.83 2dksA20 GLN 63 HB2 -0.03 0.16 -0.03 -0.04 2.15 2.21 2dksA20 GLN 63 HB3 -0.06 -0.13 -0.02 -0.04 2.02 1.77 2dksA20 GLN 63 HG2 -0.00 0.01 -0.21 -0.04 2.40 2.16 2dksA20 GLN 63 HG3 0.00 0.03 0.06 -0.04 2.39 2.45 2dksA20 GLN 63 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 2dksA20 GLN 63 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.58 2dksA20 ILE 64 H 0.05 0.24 0.18 -0.55 8.25 8.16 2dksA20 ILE 64 HA 0.11 0.24 1.11 -0.75 4.18 4.90 2dksA20 ILE 64 HB 0.04 0.01 0.13 -0.04 1.89 2.03 2dksA20 ILE 64 HG12 0.24 -0.02 -0.12 -0.04 1.49 1.55 2dksA20 ILE 64 HG13 0.27 -0.03 -0.48 -0.04 1.21 0.93 2dksA20 ILE 64 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2dksA20 ILE 64 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 2dksA20 THR 65 H -0.00 0.67 0.24 -0.55 8.28 8.64 2dksA20 THR 65 HA -0.04 0.24 0.99 -0.75 4.39 4.82 2dksA20 THR 65 HB -0.02 -0.05 0.14 -0.04 4.32 4.35 2dksA20 THR 65 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.12 2dksA20 PRO 66 HA -0.35 -0.06 0.55 -0.51 4.44 4.06 2dksA20 PRO 66 HB2 -0.29 0.15 0.03 -0.04 2.28 2.12 2dksA20 PRO 66 HB3 -1.16 -0.05 0.12 -0.04 2.02 0.90 2dksA20 PRO 66 HG2 -0.07 0.05 0.11 -0.04 2.03 2.08 2dksA20 PRO 66 HG3 -0.14 0.02 0.07 -0.04 2.03 1.94 2dksA20 PRO 66 HD2 -0.07 0.12 0.25 -0.04 3.68 3.94 2dksA20 PRO 66 HD3 -0.14 0.12 -0.05 -0.04 3.65 3.54 2dksA20 GLY 67 H -0.06 0.25 -0.02 -0.55 8.43 8.05 2dksA20 GLY 67 HA2 0.02 0.14 0.71 -0.51 4.01 4.37 2dksA20 GLY 67 HA3 0.05 0.15 0.31 -0.51 4.01 4.00 2dksA20 PRO 68 HA 0.07 0.09 0.48 -0.51 4.44 4.57 2dksA20 PRO 68 HB2 0.06 0.02 0.05 -0.04 2.28 2.36 2dksA20 PRO 68 HB3 0.05 -0.03 0.15 -0.04 2.02 2.15 2dksA20 PRO 68 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 2dksA20 PRO 68 HG3 0.06 0.02 0.16 -0.04 2.03 2.23 2dksA20 PRO 68 HD2 0.08 0.16 0.20 -0.04 3.68 4.09 2dksA20 PRO 68 HD3 0.06 0.09 0.20 -0.04 3.65 3.96 2dksA20 ALA 69 H 0.11 0.38 -0.36 -0.55 8.40 7.98 2dksA20 ALA 69 HA 0.09 0.11 0.51 -0.75 4.34 4.30 2dksA20 ALA 69 HB3 0.12 -0.03 -0.24 -0.04 1.41 1.21 2dksA20 TYR 70 H 0.18 0.31 -0.91 -0.55 8.29 7.32 2dksA20 TYR 70 HA 0.03 0.03 0.96 -0.75 4.56 4.82 2dksA20 TYR 70 HB2 0.03 0.14 0.07 -0.04 3.06 3.27 2dksA20 TYR 70 HB3 0.02 0.06 0.05 -0.04 2.98 3.07 2dksA20 TYR 70 HD2 0.02 0.13 0.00 -0.04 7.15 7.26 2dksA20 TYR 70 HE2 -0.00 0.04 -0.00 -0.04 6.85 6.85 2dksA20 SER 71 H -0.42 -0.02 0.21 -0.55 8.46 7.69 2dksA20 SER 71 HA -0.09 0.29 0.86 -0.75 4.49 4.79 2dksA20 SER 71 HB2 -0.12 -0.07 -0.01 -0.04 3.95 3.71 2dksA20 SER 71 HB3 -0.08 0.03 0.10 -0.04 3.93 3.95 2dksA20 ASN 72 H -1.13 -0.02 0.13 -0.55 8.53 6.97 2dksA20 ASN 72 HA -0.54 0.05 0.32 -0.75 4.76 3.84 2dksA20 ASN 72 HB2 -0.12 -0.03 -0.34 -0.04 2.88 2.35 2dksA20 ASN 72 HB3 -0.12 0.16 0.36 -0.04 2.79 3.15 2dksA20 ASN 72 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 2dksA20 ASN 72 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2dksA20 ARG 73 H -0.40 -0.22 0.05 -0.55 8.46 7.34 2dksA20 ARG 73 HA -0.11 0.25 0.87 -0.75 4.34 4.60 2dksA20 ARG 73 HB2 -0.11 -0.07 -0.03 -0.04 1.90 1.64 2dksA20 ARG 73 HB3 -0.08 0.09 0.01 -0.04 1.80 1.78 2dksA20 ARG 73 HG2 -0.09 0.14 -0.33 -0.04 1.67 1.34 2dksA20 ARG 73 HG3 -0.12 -0.04 -0.36 -0.04 1.67 1.10 2dksA20 ARG 73 HD2 -0.05 0.11 -0.09 -0.04 3.22 3.15 2dksA20 ARG 73 HD3 -0.05 -0.01 -0.07 -0.04 3.22 3.04 2dksA20 GLU 74 H -0.23 -0.22 0.18 -0.55 8.60 7.79 2dksA20 GLU 74 HA -0.10 0.37 0.79 -0.75 4.29 4.60 2dksA20 GLU 74 HB2 0.06 -0.05 0.07 -0.04 2.09 2.12 2dksA20 GLU 74 HB3 -0.09 0.00 -0.09 -0.04 1.99 1.77 2dksA20 GLU 74 HG2 -0.07 0.04 -0.06 -0.04 2.34 2.22 2dksA20 GLU 74 HG3 -0.13 0.04 -0.08 -0.04 2.34 2.12 2dksA20 THR 75 H -0.08 0.32 0.18 -0.55 8.28 8.16 2dksA20 THR 75 HA 0.03 0.09 0.82 -0.75 4.39 4.57 2dksA20 THR 75 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 2dksA20 THR 75 HG23 -0.14 0.01 -0.06 -0.04 1.22 1.00 2dksA20 ILE 76 H 0.00 0.10 0.05 -0.55 8.25 7.86 2dksA20 ILE 76 HA 0.07 0.17 0.53 -0.75 4.18 4.20 2dksA20 ILE 76 HB 0.01 0.02 -0.10 -0.04 1.89 1.78 2dksA20 ILE 76 HG12 0.21 -0.00 -0.20 -0.04 1.49 1.45 2dksA20 ILE 76 HG13 0.08 -0.06 -0.11 -0.04 1.21 1.08 2dksA20 ILE 76 HG23 0.39 0.03 -0.01 -0.04 0.93 1.30 2dksA20 ILE 76 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 2dksA20 TYR 77 H 0.21 0.18 0.27 -0.55 8.29 8.39 2dksA20 TYR 77 HA -0.06 0.26 0.84 -0.75 4.56 4.85 2dksA20 TYR 77 HB2 -0.05 0.06 0.08 -0.04 3.06 3.10 2dksA20 TYR 77 HB3 -0.05 -0.12 0.05 -0.04 2.98 2.82 2dksA20 TYR 77 HD2 -0.07 0.03 -0.30 -0.04 7.15 6.77 2dksA20 TYR 77 HE2 -0.08 -0.01 -0.06 -0.04 6.85 6.66 2dksA20 PRO 78 HA 0.30 0.11 0.41 -0.51 4.44 4.74 2dksA20 PRO 78 HB2 0.11 0.06 0.09 -0.04 2.28 2.50 2dksA20 PRO 78 HB3 0.07 0.05 0.11 -0.04 2.02 2.21 2dksA20 PRO 78 HG2 0.10 0.05 -0.02 -0.04 2.03 2.12 2dksA20 PRO 78 HG3 0.01 0.07 0.05 -0.04 2.03 2.13 2dksA20 PRO 78 HD2 0.16 0.11 0.19 -0.04 3.68 4.10 2dksA20 PRO 78 HD3 -0.14 0.19 0.16 -0.04 3.65 3.82 2dksA20 ASN 79 H 0.07 -0.05 -0.80 -0.55 8.53 7.20 2dksA20 ASN 79 HA 0.02 0.28 0.83 -0.75 4.76 5.13 2dksA20 ASN 79 HB2 0.04 -0.01 -0.09 -0.04 2.88 2.78 2dksA20 ASN 79 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.70 2dksA20 ASN 79 HD21 -0.07 -0.12 0.10 -0.04 7.03 6.90 2dksA20 ASN 79 HD22 -0.02 0.09 0.11 -0.04 7.74 7.88 2dksA20 ALA 80 H -0.70 0.35 -0.14 -0.55 8.40 7.36 2dksA20 ALA 80 HA -1.04 -0.01 0.28 -0.75 4.34 2.82 2dksA20 ALA 80 HB3 -0.40 0.01 -0.13 -0.04 1.41 0.85 2dksA20 SER 81 H 0.01 -0.12 -0.21 -0.55 8.46 7.59 2dksA20 SER 81 HA 0.31 0.38 0.88 -0.75 4.49 5.31 2dksA20 SER 81 HB2 -0.24 -0.14 -0.10 -0.04 3.95 3.43 2dksA20 SER 81 HB3 -0.23 0.18 -0.15 -0.04 3.93 3.70 2dksA20 LEU 82 H -0.31 0.38 0.19 -0.55 8.37 8.09 2dksA20 LEU 82 HA -0.29 0.29 0.93 -0.75 4.35 4.52 2dksA20 LEU 82 HB2 -2.56 -0.01 -0.16 -0.04 1.64 -1.13 2dksA20 LEU 82 HB3 -1.60 0.01 0.07 -0.04 1.64 0.08 2dksA20 LEU 82 HG -0.48 -0.00 -0.29 -0.04 1.64 0.83 2dksA20 LEU 82 HD13 -0.43 -0.03 -0.26 -0.04 0.93 0.17 2dksA20 LEU 82 HD23 -0.66 0.00 -0.14 -0.04 0.89 0.06 2dksA20 LEU 83 H -0.09 0.75 0.24 -0.55 8.37 8.73 2dksA20 LEU 83 HA -0.28 0.20 0.94 -0.75 4.35 4.46 2dksA20 LEU 83 HB2 -0.07 -0.02 -0.00 -0.04 1.64 1.50 2dksA20 LEU 83 HB3 0.13 0.04 0.21 -0.04 1.64 1.98 2dksA20 LEU 83 HG -0.08 -0.01 -0.44 -0.04 1.64 1.08 2dksA20 LEU 83 HD13 -0.12 0.01 -0.22 -0.04 0.93 0.56 2dksA20 LEU 83 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 2dksA20 MET 84 H -0.32 0.79 0.37 -0.55 8.47 8.77 2dksA20 MET 84 HA -0.17 0.08 0.71 -0.75 4.52 4.39 2dksA20 MET 84 HB2 -0.34 0.04 0.04 -0.04 2.15 1.84 2dksA20 MET 84 HB3 -0.27 -0.12 0.12 -0.04 2.03 1.72 2dksA20 MET 84 HG2 0.01 0.00 -0.18 -0.04 2.63 2.42 2dksA20 MET 84 HG3 -0.10 0.00 -0.06 -0.04 2.56 2.37 2dksA20 MET 84 HE3 -0.55 0.01 -0.09 -0.04 2.10 1.43 2dksA20 ARG 85 H -0.09 0.33 0.13 -0.55 8.46 8.27 2dksA20 ARG 85 HA -0.08 0.08 0.82 -0.75 4.34 4.41 2dksA20 ARG 85 HB2 -0.07 0.18 0.15 -0.04 1.90 2.12 2dksA20 ARG 85 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.71 2dksA20 ARG 85 HG2 -0.06 -0.06 -0.09 -0.04 1.67 1.43 2dksA20 ARG 85 HG3 -0.06 0.09 -0.12 -0.04 1.67 1.54 2dksA20 ARG 85 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2dksA20 ARG 85 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.06 2dksA20 ASN 86 H -0.04 0.16 0.01 -0.55 8.53 8.10 2dksA20 ASN 86 HA -0.02 0.04 0.26 -0.75 4.76 4.28 2dksA20 ASN 86 HB2 -0.03 0.07 -0.25 -0.04 2.88 2.62 2dksA20 ASN 86 HB3 -0.02 -0.04 0.19 -0.04 2.79 2.88 2dksA20 ASN 86 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.92 2dksA20 ASN 86 HD22 -0.03 -0.00 0.00 -0.04 7.74 7.67 2dksA20 VAL 87 H -0.01 0.60 -0.20 -0.55 8.24 8.08 2dksA20 VAL 87 HA 0.06 0.08 0.23 -0.75 4.13 3.74 2dksA20 VAL 87 HB 0.20 -0.04 -0.19 -0.04 2.12 2.05 2dksA20 VAL 87 HG13 0.09 0.01 -0.25 -0.04 0.97 0.78 2dksA20 VAL 87 HG23 0.04 -0.07 -0.34 -0.04 0.95 0.54 2dksA20 THR 88 H 0.05 0.18 0.13 -0.55 8.28 8.10 2dksA20 THR 88 HA 0.01 0.15 0.82 -0.75 4.39 4.61 2dksA20 THR 88 HB 0.00 -0.09 0.10 -0.04 4.32 4.30 2dksA20 THR 88 HG23 0.00 0.10 -0.20 -0.04 1.22 1.09 2dksA20 ARG 89 H -0.00 0.20 0.11 -0.55 8.46 8.21 2dksA20 ARG 89 HA -0.01 0.14 0.31 -0.75 4.34 4.02 2dksA20 ARG 89 HB2 0.00 0.11 0.08 -0.04 1.90 2.05 2dksA20 ARG 89 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 2dksA20 ARG 89 HG2 -0.00 -0.18 0.10 -0.04 1.67 1.54 2dksA20 ARG 89 HG3 -0.00 0.09 -0.12 -0.04 1.67 1.59 2dksA20 ARG 89 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 2dksA20 ARG 89 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 2dksA20 ASN 90 H -0.00 -0.04 -0.44 -0.55 8.53 7.50 2dksA20 ASN 90 HA -0.01 0.15 0.44 -0.75 4.76 4.59 2dksA20 ASN 90 HB2 0.01 -0.06 0.02 -0.04 2.88 2.80 2dksA20 ASN 90 HB3 0.00 0.07 -0.03 -0.04 2.79 2.79 2dksA20 ASN 90 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 2dksA20 ASN 90 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 2dksA20 ASP 91 H 0.01 0.01 -0.17 -0.55 8.40 7.70 2dksA20 ASP 91 HA 0.09 0.03 0.27 -0.75 4.63 4.26 2dksA20 ASP 91 HB2 0.02 0.12 0.13 -0.04 2.71 2.94 2dksA20 ASP 91 HB3 0.05 -0.01 -0.09 -0.04 2.70 2.60 2dksA20 THR 92 H -0.08 0.14 -0.58 -0.55 8.28 7.21 2dksA20 THR 92 HA -0.27 -0.04 0.34 -0.75 4.39 3.66 2dksA20 THR 92 HB -0.05 0.15 0.19 -0.04 4.32 4.56 2dksA20 THR 92 HG23 -0.07 -0.05 0.11 -0.04 1.22 1.18 2dksA20 GLY 93 H -0.07 0.10 0.17 -0.55 8.43 8.08 2dksA20 GLY 93 HA2 -0.04 0.02 0.42 -0.51 4.01 3.90 2dksA20 GLY 93 HA3 -0.08 0.05 0.51 -0.51 4.01 3.98 2dksA20 SER 94 H -0.21 0.27 0.21 -0.55 8.46 8.18 2dksA20 SER 94 HA 0.10 0.07 0.67 -0.75 4.49 4.59 2dksA20 SER 94 HB2 -0.04 -0.20 -0.24 -0.04 3.95 3.43 2dksA20 SER 94 HB3 0.03 0.10 -0.09 -0.04 3.93 3.93 2dksA20 TYR 95 H 0.28 0.14 -0.02 -0.55 8.29 8.14 2dksA20 TYR 95 HA 0.20 0.13 1.14 -0.75 4.56 5.28 2dksA20 TYR 95 HB2 0.31 0.27 0.27 -0.04 3.06 3.86 2dksA20 TYR 95 HB3 0.44 0.01 0.11 -0.04 2.98 3.50 2dksA20 TYR 95 HD2 0.14 -0.05 -0.09 -0.04 7.15 7.11 2dksA20 TYR 95 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.79 2dksA20 THR 96 H 0.23 0.22 -0.01 -0.55 8.28 8.17 2dksA20 THR 96 HA 0.11 0.07 0.62 -0.75 4.39 4.44 2dksA20 THR 96 HB 0.17 -0.00 -0.18 -0.04 4.32 4.27 2dksA20 THR 96 HG23 0.04 -0.03 -0.34 -0.04 1.22 0.85 2dksA20 LEU 97 H -0.10 0.46 0.22 -0.55 8.37 8.40 2dksA20 LEU 97 HA -0.54 0.15 1.07 -0.75 4.35 4.28 2dksA20 LEU 97 HB2 -2.44 0.01 -0.01 -0.04 1.64 -0.85 2dksA20 LEU 97 HB3 -0.68 0.10 0.21 -0.04 1.64 1.23 2dksA20 LEU 97 HG -1.71 0.17 -0.03 -0.04 1.64 0.03 2dksA20 LEU 97 HD13 -0.35 -0.02 -0.28 -0.04 0.93 0.24 2dksA20 LEU 97 HD23 -1.22 -0.00 -0.19 -0.04 0.89 -0.57 2dksA20 GLN 98 H -0.07 0.67 0.29 -0.55 8.47 8.82 2dksA20 GLN 98 HA -0.04 0.34 0.98 -0.75 4.36 4.89 2dksA20 GLN 98 HB2 0.08 -0.09 0.01 -0.04 2.15 2.10 2dksA20 GLN 98 HB3 0.26 0.04 0.14 -0.04 2.02 2.42 2dksA20 GLN 98 HG2 0.04 -0.05 -0.36 -0.04 2.40 1.98 2dksA20 GLN 98 HG3 0.02 0.11 -0.01 -0.04 2.39 2.46 2dksA20 GLN 98 HE21 -0.00 0.01 -0.14 -0.04 6.97 6.79 2dksA20 GLN 98 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.53 2dksA20 VAL 99 H -0.01 0.34 0.26 -0.55 8.24 8.27 2dksA20 VAL 99 HA 0.07 0.23 1.09 -0.75 4.13 4.77 2dksA20 VAL 99 HB 0.03 -0.07 0.09 -0.04 2.12 2.12 2dksA20 VAL 99 HG13 0.16 0.00 -0.16 -0.04 0.97 0.94 2dksA20 VAL 99 HG23 -0.00 0.04 -0.21 -0.04 0.95 0.73 2dksA20 ILE 100 H -0.01 0.65 0.30 -0.55 8.25 8.64 2dksA20 ILE 100 HA -0.01 0.29 1.06 -0.75 4.18 4.77 2dksA20 ILE 100 HB -0.05 -0.06 0.10 -0.04 1.89 1.83 2dksA20 ILE 100 HG12 -0.00 -0.00 -0.09 -0.04 1.49 1.35 2dksA20 ILE 100 HG13 0.00 0.00 -0.11 -0.04 1.21 1.07 2dksA20 ILE 100 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 2dksA20 ILE 100 HD13 0.02 0.04 -0.19 -0.04 0.88 0.70 2dksA20 LYS 101 H -0.01 0.63 0.27 -0.55 8.42 8.75 2dksA20 LYS 101 HA -0.02 0.25 1.17 -0.75 4.32 4.95 2dksA20 LYS 101 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 2dksA20 LYS 101 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.86 2dksA20 LYS 101 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.33 2dksA20 LYS 101 HG3 0.01 0.05 -0.31 -0.04 1.46 1.17 2dksA20 LYS 101 HD2 0.01 0.11 -0.22 -0.04 1.69 1.55 2dksA20 LYS 101 HD3 -0.00 0.04 -0.23 -0.04 1.68 1.44 2dksA20 LYS 101 HE2 0.00 0.04 -0.21 -0.04 2.99 2.78 2dksA20 LYS 101 HE3 -0.00 -0.05 -0.08 -0.04 2.99 2.81 2dksA20 LEU 102 H -0.02 0.48 0.35 -0.55 8.37 8.63 2dksA20 LEU 102 HA -0.03 0.10 0.46 -0.75 4.35 4.13 2dksA20 LEU 102 HB2 -0.02 -0.02 0.17 -0.04 1.64 1.73 2dksA20 LEU 102 HB3 -0.02 0.05 0.14 -0.04 1.64 1.77 2dksA20 LEU 102 HG -0.02 0.03 0.06 -0.04 1.64 1.67 2dksA20 LEU 102 HD13 -0.03 0.01 0.07 -0.04 0.93 0.94 2dksA20 LEU 102 HD23 -0.05 0.05 0.00 -0.04 0.89 0.85 2dksA20 ASN 103 H -0.01 -0.07 -0.72 -0.55 8.53 7.18 2dksA20 ASN 103 HA -0.01 0.20 0.59 -0.75 4.76 4.79 2dksA20 ASN 103 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.87 2dksA20 ASN 103 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.71 2dksA20 ASN 103 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 2dksA20 ASN 103 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 2dksA20 LEU 104 H -0.02 0.25 -0.59 -0.55 8.37 7.46 2dksA20 LEU 104 HA -0.02 0.03 0.30 -0.75 4.35 3.91 2dksA20 LEU 104 HB2 -0.01 0.22 -0.15 -0.04 1.64 1.66 2dksA20 LEU 104 HB3 -0.01 -0.04 0.24 -0.04 1.64 1.79 2dksA20 LEU 104 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 2dksA20 LEU 104 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2dksA20 LEU 104 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.86 2dksA20 MET 105 H -0.01 -0.00 -0.22 -0.55 8.47 7.68 2dksA20 MET 105 HA -0.01 0.27 0.91 -0.75 4.52 4.94 2dksA20 MET 105 HB2 -0.00 -0.15 -0.02 -0.04 2.15 1.93 2dksA20 MET 105 HB3 -0.00 0.02 0.10 -0.04 2.03 2.10 2dksA20 MET 105 HG2 -0.01 0.22 -0.29 -0.04 2.63 2.52 2dksA20 MET 105 HG3 -0.00 -0.04 -0.03 -0.04 2.56 2.44 2dksA20 MET 105 HE3 -0.00 -0.01 0.04 -0.04 2.10 2.09 2dksA20 SER 106 H -0.01 0.27 0.22 -0.55 8.46 8.40 2dksA20 SER 106 HA -0.00 0.31 0.86 -0.75 4.49 4.90 2dksA20 SER 106 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 2dksA20 SER 106 HB3 -0.00 0.04 -0.23 -0.04 3.93 3.70 2dksA20 GLU 107 H -0.00 0.42 0.33 -0.55 8.60 8.81 2dksA20 GLU 107 HA -0.01 0.20 1.00 -0.75 4.29 4.73 2dksA20 GLU 107 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.14 2dksA20 GLU 107 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 2dksA20 GLU 107 HG2 0.00 0.04 0.00 -0.04 2.34 2.34 2dksA20 GLU 107 HG3 0.00 -0.09 -0.30 -0.04 2.34 1.90 2dksA20 GLU 108 H -0.01 0.23 0.22 -0.55 8.60 8.49 2dksA20 GLU 108 HA -0.03 0.20 0.90 -0.75 4.29 4.60 2dksA20 GLU 108 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 2dksA20 GLU 108 HB3 -0.01 -0.00 -0.09 -0.04 1.99 1.84 2dksA20 GLU 108 HG2 -0.03 -0.05 -0.11 -0.04 2.34 2.11 2dksA20 GLU 108 HG3 -0.02 0.09 -0.33 -0.04 2.34 2.04 2dksA20 VAL 109 H -0.04 0.18 0.03 -0.55 8.24 7.85 2dksA20 VAL 109 HA -0.00 0.09 0.65 -0.75 4.13 4.12 2dksA20 VAL 109 HB -0.02 0.25 -0.10 -0.04 2.12 2.20 2dksA20 VAL 109 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.74 2dksA20 VAL 109 HG23 -0.00 -0.04 -0.28 -0.04 0.95 0.60 2dksA20 THR 110 H 0.03 0.17 0.09 -0.55 8.28 8.02 2dksA20 THR 110 HA 0.08 0.04 0.55 -0.75 4.39 4.31 2dksA20 THR 110 HB 0.06 0.03 0.17 -0.04 4.32 4.54 2dksA20 THR 110 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.17 2dksA20 GLY 111 H 0.20 0.60 0.41 -0.55 8.43 9.09 2dksA20 GLY 111 HA2 0.16 0.16 0.99 -0.51 4.01 4.80 2dksA20 GLY 111 HA3 0.22 0.01 0.31 -0.51 4.01 4.04 2dksA20 GLN 112 H 0.19 0.24 0.14 -0.55 8.47 8.50 2dksA20 GLN 112 HA 0.38 0.18 0.76 -0.75 4.36 4.93 2dksA20 GLN 112 HB2 0.20 0.03 0.06 -0.04 2.15 2.41 2dksA20 GLN 112 HB3 0.42 -0.16 -0.02 -0.04 2.02 2.22 2dksA20 GLN 112 HG2 0.11 0.32 0.15 -0.04 2.40 2.95 2dksA20 GLN 112 HG3 0.17 -0.13 -0.10 -0.04 2.39 2.28 2dksA20 GLN 112 HE21 0.11 0.00 -0.05 -0.04 6.97 6.99 2dksA20 GLN 112 HE22 0.09 0.01 0.02 -0.04 7.69 7.77 2dksA20 PHE 113 H 0.08 0.16 0.10 -0.55 8.34 8.12 2dksA20 PHE 113 HA 0.05 0.22 0.75 -0.75 4.62 4.88 2dksA20 PHE 113 HB2 0.01 0.07 0.04 -0.04 3.15 3.23 2dksA20 PHE 113 HB3 -0.00 0.04 -0.20 -0.04 3.06 2.86 2dksA20 PHE 113 HD2 -0.04 -0.03 -0.27 -0.04 7.28 6.90 2dksA20 PHE 113 HE2 -0.24 -0.00 -0.22 -0.04 7.38 6.87 2dksA20 PHE 113 HZ -0.13 -0.02 -0.17 -0.04 7.32 6.96 2dksA20 SER 114 H 0.23 0.42 0.22 -0.55 8.46 8.78 2dksA20 SER 114 HA -0.11 0.14 0.97 -0.75 4.49 4.73 2dksA20 SER 114 HB2 0.03 0.02 -0.07 -0.04 3.95 3.90 2dksA20 SER 114 HB3 0.09 0.01 0.10 -0.04 3.93 4.09 2dksA20 VAL 115 H -0.05 0.21 0.11 -0.55 8.24 7.95 2dksA20 VAL 115 HA 0.09 0.38 0.89 -0.75 4.13 4.73 2dksA20 VAL 115 HB -0.03 0.01 -0.13 -0.04 2.12 1.94 2dksA20 VAL 115 HG13 0.00 -0.03 -0.57 -0.04 0.97 0.33 2dksA20 VAL 115 HG23 0.01 -0.03 -0.41 -0.04 0.95 0.48 2dksA20 HIS 116 H -0.21 0.62 0.22 -0.55 8.41 8.49 2dksA20 HIS 116 HA 0.01 0.19 0.97 -0.75 4.63 5.04 2dksA20 HIS 116 HB2 0.01 0.09 0.01 -0.04 3.26 3.34 2dksA20 HIS 116 HB3 0.01 -0.01 -0.10 -0.04 3.20 3.05 2dksA20 HIS 116 HD2 0.04 0.00 -0.17 -0.04 6.97 6.79 2dksA20 HIS 116 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.60 2dksA20 PRO 117 HA -0.03 -0.04 0.50 -0.51 4.44 4.36 2dksA20 PRO 117 HB2 0.01 0.03 0.01 -0.04 2.28 2.30 2dksA20 PRO 117 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 2dksA20 PRO 117 HG2 0.04 0.06 0.09 -0.04 2.03 2.18 2dksA20 PRO 117 HG3 0.02 0.06 0.09 -0.04 2.03 2.17 2dksA20 PRO 117 HD2 0.09 0.15 0.26 -0.04 3.68 4.14 2dksA20 PRO 117 HD3 0.04 0.15 0.20 -0.04 3.65 3.99 2dksA20 GLU 118 H -0.01 0.12 0.13 -0.55 8.60 8.29 2dksA20 GLU 118 HA 0.03 0.20 0.57 -0.75 4.29 4.34 2dksA20 GLU 118 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 2dksA20 GLU 118 HB3 0.01 0.02 0.22 -0.04 1.99 2.19 2dksA20 GLU 118 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2dksA20 GLU 118 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 2dksA20 THR 119 H 0.03 0.32 -0.73 -0.55 8.28 7.35 2dksA20 THR 119 HA 0.01 0.19 0.85 -0.75 4.39 4.70 2dksA20 THR 119 HB 0.01 0.09 0.03 -0.04 4.32 4.41 2dksA20 THR 119 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.02 2dksA20 PRO 120 HA 0.01 0.06 0.42 -0.51 4.44 4.42 2dksA20 PRO 120 HB2 0.01 0.01 -0.06 -0.04 2.28 2.20 2dksA20 PRO 120 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2dksA20 PRO 120 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 2dksA20 PRO 120 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2dksA20 PRO 120 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2dksA20 PRO 120 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 2dksA20 LYS 121 H 0.01 0.20 0.13 -0.55 8.42 8.21 2dksA20 LYS 121 HA 0.01 0.24 0.85 -0.75 4.32 4.66 2dksA20 LYS 121 HB2 0.01 0.16 -0.14 -0.04 1.87 1.86 2dksA20 LYS 121 HB3 0.00 -0.10 0.18 -0.04 1.79 1.83 2dksA20 LYS 121 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 2dksA20 LYS 121 HG3 0.00 -0.09 0.06 -0.04 1.46 1.39 2dksA20 LYS 121 HD2 0.01 0.11 0.07 -0.04 1.69 1.84 2dksA20 LYS 121 HD3 0.01 0.04 -0.04 -0.04 1.68 1.66 2dksA20 LYS 121 HE2 0.00 -0.04 0.02 -0.04 2.99 2.92 2dksA20 LYS 121 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2dksA20 PRO 122 HA 0.00 0.11 0.37 -0.51 4.44 4.42 2dksA20 PRO 122 HB2 0.00 0.05 0.05 -0.04 2.28 2.35 2dksA20 PRO 122 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dksA20 PRO 122 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 2dksA20 PRO 122 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 2dksA20 PRO 122 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 2dksA20 PRO 122 HD3 0.00 0.17 0.04 -0.04 3.65 3.82 2dksA20 SER 123 H 0.00 -0.06 -0.73 -0.55 8.46 7.13 2dksA20 SER 123 HA -0.00 0.16 0.56 -0.75 4.49 4.46 2dksA20 SER 123 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2dksA20 SER 123 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2dksA20 ILE 124 H -0.00 0.07 -0.05 -0.55 8.25 7.72 2dksA20 ILE 124 HA -0.01 -0.01 0.32 -0.75 4.18 3.73 2dksA20 ILE 124 HB -0.00 0.03 0.04 -0.04 1.89 1.91 2dksA20 ILE 124 HG12 -0.01 0.02 0.14 -0.04 1.49 1.60 2dksA20 ILE 124 HG13 -0.01 0.01 0.08 -0.04 1.21 1.25 2dksA20 ILE 124 HG23 -0.00 -0.00 -0.40 -0.04 0.93 0.48 2dksA20 ILE 124 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 2dksA20 SER 125 H -0.01 -0.14 -0.45 -0.55 8.46 7.32 2dksA20 SER 125 HA -0.01 0.11 0.32 -0.75 4.49 4.16 2dksA20 SER 125 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2dksA20 SER 125 HB3 -0.01 -0.01 -0.10 -0.04 3.93 3.77 2dksA20 GLY 126 H -0.01 0.05 0.13 -0.55 8.43 8.06 2dksA20 GLY 126 HA2 -0.01 0.17 0.66 -0.51 4.01 4.32 2dksA20 GLY 126 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 2dksA20 PRO 127 HA -0.01 0.06 0.36 -0.51 4.44 4.34 2dksA20 PRO 127 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.27 2dksA20 PRO 127 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 2dksA20 PRO 127 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.97 2dksA20 PRO 127 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2dksA20 PRO 127 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 2dksA20 PRO 127 HD3 -0.01 0.33 0.24 -0.04 3.65 4.16 2dksA20 SER 128 H -0.01 0.11 0.12 -0.55 8.46 8.13 2dksA20 SER 128 HA -0.00 -0.01 0.31 -0.75 4.49 4.04 2dksA20 SER 128 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.85 2dksA20 SER 128 HB3 -0.00 0.12 -0.02 -0.04 3.93 3.98 2dksA20 SER 129 H -0.00 0.10 -0.39 -0.55 8.46 7.62 2dksA20 SER 129 HA -0.00 0.05 0.63 -0.75 4.49 4.41 2dksA20 SER 129 HB2 -0.00 0.09 -0.11 -0.04 3.95 3.89 2dksA20 SER 129 HB3 -0.00 0.26 -0.12 -0.04 3.93 4.03 2dksA20 GLY 130 H -0.00 0.21 0.02 -0.55 8.43 8.11 2dksA20 GLY 130 HA2 -0.00 0.27 0.76 -0.51 4.01 4.53 2dksA20 GLY 130 HA3 0.00 0.04 0.14 -0.51 4.01 3.68