============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 11 0.900 10.124 2.849 -19.281 -99.200 -91.000 TRP 45 1.040 -6.588 -6.388 -8.867 -99.200 -91.000 TRP6 45 1.020 -7.170 -7.073 -11.048 -99.200 -91.000 HIS 49 0.900 -7.566 -9.158 -7.389 -99.200 -91.000 PHE 52 1.000 -11.194 -8.764 -14.840 -99.200 -91.000 PHE 58 1.000 -2.929 0.989 -21.796 -99.200 -91.000 TYR 61 0.840 -1.684 5.283 -26.820 -99.200 -91.000 TRP 70 1.040 15.787 6.711 -36.419 -99.200 -91.000 TRP6 70 1.020 18.062 6.387 -35.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl6A20 GLY 1 HA2 0.01 -0.07 0.19 -0.51 4.01 3.63 2dl6A20 GLY 1 HA3 0.01 -0.03 0.09 -0.51 4.01 3.57 2dl6A20 SER 2 H 0.01 0.13 0.04 -0.55 8.46 8.09 2dl6A20 SER 2 HA 0.02 0.12 0.84 -0.75 4.49 4.72 2dl6A20 SER 2 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 2dl6A20 SER 2 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 2dl6A20 SER 3 H 0.01 0.18 0.12 -0.55 8.46 8.22 2dl6A20 SER 3 HA 0.00 0.03 0.36 -0.75 4.49 4.12 2dl6A20 SER 3 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 2dl6A20 SER 3 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 2dl6A20 GLY 4 H -0.00 0.12 0.12 -0.55 8.43 8.13 2dl6A20 GLY 4 HA2 -0.00 0.15 0.78 -0.51 4.01 4.43 2dl6A20 GLY 4 HA3 -0.01 0.03 0.29 -0.51 4.01 3.82 2dl6A20 SER 5 H 0.00 0.24 0.11 -0.55 8.46 8.27 2dl6A20 SER 5 HA 0.00 0.05 0.41 -0.75 4.49 4.20 2dl6A20 SER 5 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 2dl6A20 SER 5 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 2dl6A20 SER 6 H -0.01 0.21 0.02 -0.55 8.46 8.13 2dl6A20 SER 6 HA -0.01 0.11 0.44 -0.75 4.49 4.27 2dl6A20 SER 6 HB2 -0.01 0.01 -0.10 -0.04 3.95 3.81 2dl6A20 SER 6 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 2dl6A20 GLY 7 H -0.02 0.07 0.08 -0.55 8.43 8.02 2dl6A20 GLY 7 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 2dl6A20 GLY 7 HA3 -0.03 0.01 0.28 -0.51 4.01 3.76 2dl6A20 GLU 8 H -0.04 0.03 0.15 -0.55 8.60 8.19 2dl6A20 GLU 8 HA -0.05 0.11 0.53 -0.75 4.29 4.13 2dl6A20 GLU 8 HB2 -0.05 0.14 0.03 -0.04 2.09 2.17 2dl6A20 GLU 8 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.02 2dl6A20 GLU 8 HG2 -0.05 -0.14 0.14 -0.04 2.34 2.25 2dl6A20 GLU 8 HG3 -0.05 -0.01 0.10 -0.04 2.34 2.33 2dl6A20 PRO 9 HA -0.10 -0.00 0.39 -0.51 4.44 4.22 2dl6A20 PRO 9 HB2 -0.10 0.03 0.07 -0.04 2.28 2.25 2dl6A20 PRO 9 HB3 -0.05 -0.03 0.11 -0.04 2.02 2.02 2dl6A20 PRO 9 HG2 -0.05 0.09 -0.01 -0.04 2.03 2.02 2dl6A20 PRO 9 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.04 2dl6A20 PRO 9 HD2 -0.06 0.06 0.21 -0.04 3.68 3.86 2dl6A20 PRO 9 HD3 -0.04 0.26 0.26 -0.04 3.65 4.09 2dl6A20 ASN 10 H -0.33 -0.01 0.18 -0.55 8.53 7.83 2dl6A20 ASN 10 HA -0.09 0.25 0.76 -0.75 4.76 4.92 2dl6A20 ASN 10 HB2 -0.14 0.03 0.08 -0.04 2.88 2.82 2dl6A20 ASN 10 HB3 -0.32 -0.10 0.14 -0.04 2.79 2.47 2dl6A20 ASN 10 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 2dl6A20 ASN 10 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2dl6A20 HIS 11 H -0.72 -0.05 0.13 -0.55 8.41 7.22 2dl6A20 HIS 11 HA -0.00 0.28 0.85 -0.75 4.63 5.00 2dl6A20 HIS 11 HB2 0.01 -0.17 0.16 -0.04 3.26 3.23 2dl6A20 HIS 11 HB3 0.01 0.08 0.05 -0.04 3.20 3.30 2dl6A20 HIS 11 HD2 0.01 0.05 0.01 -0.04 6.97 6.99 2dl6A20 HIS 11 HE1 0.00 0.05 -0.03 -0.04 7.75 7.73 2dl6A20 LEU 12 H 0.13 0.13 0.11 -0.55 8.37 8.19 2dl6A20 LEU 12 HA 0.04 0.27 0.73 -0.75 4.35 4.64 2dl6A20 LEU 12 HB2 0.02 0.03 0.15 -0.04 1.64 1.80 2dl6A20 LEU 12 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 2dl6A20 LEU 12 HG 0.06 -0.09 0.04 -0.04 1.64 1.62 2dl6A20 LEU 12 HD13 0.10 0.00 -0.18 -0.04 0.93 0.80 2dl6A20 LEU 12 HD23 0.04 0.01 -0.01 -0.04 0.89 0.90 2dl6A20 ASP 13 H 0.10 -0.08 -0.25 -0.55 8.40 7.61 2dl6A20 ASP 13 HA -0.01 0.02 0.34 -0.75 4.63 4.22 2dl6A20 ASP 13 HB2 -0.51 -0.05 0.02 -0.04 2.71 2.13 2dl6A20 ASP 13 HB3 -0.15 0.09 -0.04 -0.04 2.70 2.56 2dl6A20 VAL 14 H 0.01 0.08 0.15 -0.55 8.24 7.93 2dl6A20 VAL 14 HA 0.05 0.23 0.87 -0.75 4.13 4.53 2dl6A20 VAL 14 HB 0.06 -0.13 0.15 -0.04 2.12 2.16 2dl6A20 VAL 14 HG13 0.15 0.07 -0.15 -0.04 0.97 1.00 2dl6A20 VAL 14 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 2dl6A20 ASP 15 H 0.03 0.16 0.15 -0.55 8.40 8.19 2dl6A20 ASP 15 HA 0.01 0.13 0.64 -0.75 4.63 4.65 2dl6A20 ASP 15 HB2 0.02 0.11 0.10 -0.04 2.71 2.90 2dl6A20 ASP 15 HB3 0.01 -0.05 0.15 -0.04 2.70 2.78 2dl6A20 LEU 16 H -0.00 0.19 0.17 -0.55 8.37 8.19 2dl6A20 LEU 16 HA -0.02 -0.03 0.31 -0.75 4.35 3.86 2dl6A20 LEU 16 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 2dl6A20 LEU 16 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.62 2dl6A20 LEU 16 HG -0.00 -0.01 0.15 -0.04 1.64 1.74 2dl6A20 LEU 16 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 2dl6A20 LEU 16 HD23 -0.01 0.00 0.03 -0.04 0.89 0.88 2dl6A20 GLU 17 H -0.01 -0.00 -0.31 -0.55 8.60 7.73 2dl6A20 GLU 17 HA -0.03 0.04 0.35 -0.75 4.29 3.89 2dl6A20 GLU 17 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.01 2dl6A20 GLU 17 HB3 -0.02 0.04 0.00 -0.04 1.99 1.97 2dl6A20 GLU 17 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 2dl6A20 GLU 17 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2dl6A20 THR 18 H -0.01 0.07 -0.21 -0.55 8.28 7.58 2dl6A20 THR 18 HA -0.02 -0.08 0.40 -0.75 4.39 3.95 2dl6A20 THR 18 HB 0.01 0.08 0.13 -0.04 4.32 4.51 2dl6A20 THR 18 HG23 0.04 0.09 -0.02 -0.04 1.22 1.30 2dl6A20 ARG 19 H -0.05 -0.03 0.19 -0.55 8.46 8.02 2dl6A20 ARG 19 HA -0.14 0.23 0.71 -0.75 4.34 4.39 2dl6A20 ARG 19 HB2 -0.12 -0.18 -0.01 -0.04 1.90 1.55 2dl6A20 ARG 19 HB3 -0.18 0.18 -0.01 -0.04 1.80 1.75 2dl6A20 ARG 19 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.53 2dl6A20 ARG 19 HG3 -0.09 -0.21 -0.21 -0.04 1.67 1.12 2dl6A20 ARG 19 HD2 -0.17 0.52 -0.09 -0.04 3.22 3.45 2dl6A20 ARG 19 HD3 -0.13 -0.04 -0.18 -0.04 3.22 2.83 2dl6A20 ILE 20 H -0.25 0.47 -0.02 -0.55 8.25 7.90 2dl6A20 ILE 20 HA -0.36 0.15 0.76 -0.75 4.18 3.98 2dl6A20 ILE 20 HB -0.23 -0.03 -0.10 -0.04 1.89 1.49 2dl6A20 ILE 20 HG12 -0.13 -0.04 -0.79 -0.04 1.49 0.49 2dl6A20 ILE 20 HG13 -0.09 -0.08 -0.21 -0.04 1.21 0.78 2dl6A20 ILE 20 HG23 -0.23 0.00 -0.17 -0.04 0.93 0.48 2dl6A20 ILE 20 HD13 -0.09 0.05 -0.02 -0.04 0.88 0.78 2dl6A20 PRO 21 HA -0.20 0.24 0.49 -0.51 4.44 4.45 2dl6A20 PRO 21 HB2 -0.12 -0.04 0.01 -0.04 2.28 2.09 2dl6A20 PRO 21 HB3 -0.15 -0.00 0.19 -0.04 2.02 2.02 2dl6A20 PRO 21 HG2 -0.52 -0.05 0.13 -0.04 2.03 1.54 2dl6A20 PRO 21 HG3 -0.30 0.03 0.08 -0.04 2.03 1.80 2dl6A20 PRO 21 HD2 -0.89 0.12 0.20 -0.04 3.68 3.07 2dl6A20 PRO 21 HD3 -0.38 0.11 0.04 -0.04 3.65 3.38 2dl6A20 VAL 22 H -0.11 0.33 0.30 -0.55 8.24 8.21 2dl6A20 VAL 22 HA 0.04 0.07 0.73 -0.75 4.13 4.22 2dl6A20 VAL 22 HB 0.25 -0.09 -0.27 -0.04 2.12 1.97 2dl6A20 VAL 22 HG13 -0.05 0.09 -0.35 -0.04 0.97 0.61 2dl6A20 VAL 22 HG23 -0.21 0.01 -0.06 -0.04 0.95 0.65 2dl6A20 ILE 23 H 0.16 0.78 0.27 -0.55 8.25 8.91 2dl6A20 ILE 23 HA 0.23 0.28 1.02 -0.75 4.18 4.95 2dl6A20 ILE 23 HB 0.08 -0.10 -0.00 -0.04 1.89 1.82 2dl6A20 ILE 23 HG12 0.03 0.24 -0.22 -0.04 1.49 1.50 2dl6A20 ILE 23 HG13 0.07 -0.11 -0.43 -0.04 1.21 0.69 2dl6A20 ILE 23 HG23 0.07 0.02 0.10 -0.04 0.93 1.08 2dl6A20 ILE 23 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.76 2dl6A20 ASN 24 H 0.12 0.68 0.36 -0.55 8.53 9.14 2dl6A20 ASN 24 HA -0.94 0.18 0.52 -0.75 4.76 3.76 2dl6A20 ASN 24 HB2 -0.84 0.17 0.25 -0.04 2.88 2.42 2dl6A20 ASN 24 HB3 -0.28 -0.47 0.19 -0.04 2.79 2.20 2dl6A20 ASN 24 HD21 -2.35 0.07 -0.14 -0.04 7.03 4.56 2dl6A20 ASN 24 HD22 -0.54 0.00 0.02 -0.04 7.74 7.18 2dl6A20 LYS 25 H -0.31 0.27 0.36 -0.55 8.42 8.19 2dl6A20 LYS 25 HA -0.07 0.23 0.87 -0.75 4.32 4.60 2dl6A20 LYS 25 HB2 -0.09 0.11 0.13 -0.04 1.87 1.98 2dl6A20 LYS 25 HB3 -0.05 -0.01 0.00 -0.04 1.79 1.68 2dl6A20 LYS 25 HG2 -0.03 -0.00 -0.03 -0.04 1.46 1.36 2dl6A20 LYS 25 HG3 -0.03 0.06 -0.21 -0.04 1.46 1.23 2dl6A20 LYS 25 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.61 2dl6A20 LYS 25 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2dl6A20 LYS 25 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.87 2dl6A20 LYS 25 HE3 0.02 0.07 -0.11 -0.04 2.99 2.93 2dl6A20 VAL 26 H -0.18 -0.04 0.20 -0.55 8.24 7.67 2dl6A20 VAL 26 HA -0.06 0.17 0.52 -0.75 4.13 4.01 2dl6A20 VAL 26 HB -0.10 -0.15 0.20 -0.04 2.12 2.03 2dl6A20 VAL 26 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.85 2dl6A20 VAL 26 HG23 -0.08 0.03 0.08 -0.04 0.95 0.94 2dl6A20 ASP 27 H -0.11 -0.07 0.03 -0.55 8.40 7.71 2dl6A20 ASP 27 HA -0.03 0.24 0.70 -0.75 4.63 4.79 2dl6A20 ASP 27 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.67 2dl6A20 ASP 27 HB3 -0.02 -0.09 -0.03 -0.04 2.70 2.52 2dl6A20 GLY 28 H -0.09 -0.20 -0.17 -0.55 8.43 7.42 2dl6A20 GLY 28 HA2 -0.04 0.30 0.09 -0.51 4.01 3.85 2dl6A20 GLY 28 HA3 -0.02 0.24 0.68 -0.51 4.01 4.40 2dl6A20 THR 29 H -0.02 -0.06 0.15 -0.55 8.28 7.81 2dl6A20 THR 29 HA 0.06 0.25 0.94 -0.75 4.39 4.88 2dl6A20 THR 29 HB 0.16 -0.07 0.09 -0.04 4.32 4.46 2dl6A20 THR 29 HG23 0.10 0.03 -0.15 -0.04 1.22 1.16 2dl6A20 LEU 30 H 0.07 0.21 0.12 -0.55 8.37 8.22 2dl6A20 LEU 30 HA 0.13 0.20 0.84 -0.75 4.35 4.76 2dl6A20 LEU 30 HB2 0.05 0.01 -0.00 -0.04 1.64 1.66 2dl6A20 LEU 30 HB3 0.04 -0.01 0.16 -0.04 1.64 1.79 2dl6A20 LEU 30 HG 0.01 0.06 -0.39 -0.04 1.64 1.27 2dl6A20 LEU 30 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 2dl6A20 LEU 30 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2dl6A20 LEU 31 H 0.08 0.80 0.37 -0.55 8.37 9.08 2dl6A20 LEU 31 HA -0.03 0.04 0.54 -0.75 4.35 4.15 2dl6A20 LEU 31 HB2 -0.24 -0.04 0.20 -0.04 1.64 1.52 2dl6A20 LEU 31 HB3 -0.22 0.05 -0.28 -0.04 1.64 1.16 2dl6A20 LEU 31 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 2dl6A20 LEU 31 HD13 -0.82 0.01 0.00 -0.04 0.93 0.07 2dl6A20 LEU 31 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2dl6A20 VAL 32 H -0.07 0.18 0.18 -0.55 8.24 7.98 2dl6A20 VAL 32 HA -0.11 0.17 0.80 -0.75 4.13 4.24 2dl6A20 VAL 32 HB -0.05 -0.05 0.08 -0.04 2.12 2.05 2dl6A20 VAL 32 HG13 -0.03 0.03 -0.34 -0.04 0.97 0.58 2dl6A20 VAL 32 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 2dl6A20 GLY 33 H -0.08 0.13 0.09 -0.55 8.43 8.02 2dl6A20 GLY 33 HA2 -0.07 0.07 0.32 -0.51 4.01 3.82 2dl6A20 GLY 33 HA3 -0.06 -0.01 0.40 -0.51 4.01 3.83 2dl6A20 GLU 34 H -0.07 0.08 0.20 -0.55 8.60 8.27 2dl6A20 GLU 34 HA -0.10 0.12 0.38 -0.75 4.29 3.94 2dl6A20 GLU 34 HB2 -0.07 0.05 0.03 -0.04 2.09 2.06 2dl6A20 GLU 34 HB3 -0.06 -0.02 0.15 -0.04 1.99 2.02 2dl6A20 GLU 34 HG2 -0.05 -0.07 0.16 -0.04 2.34 2.35 2dl6A20 GLU 34 HG3 -0.06 0.05 0.03 -0.04 2.34 2.32 2dl6A20 ASP 35 H -0.08 0.04 -0.09 -0.55 8.40 7.72 2dl6A20 ASP 35 HA -0.10 -0.03 0.30 -0.75 4.63 4.05 2dl6A20 ASP 35 HB2 -0.10 -0.05 0.10 -0.04 2.71 2.62 2dl6A20 ASP 35 HB3 -0.07 -0.05 0.09 -0.04 2.70 2.63 2dl6A20 ALA 36 H -0.20 0.36 -0.90 -0.55 8.40 7.12 2dl6A20 ALA 36 HA -0.52 0.06 0.68 -0.75 4.34 3.80 2dl6A20 ALA 36 HB3 -0.31 -0.08 -0.22 -0.04 1.41 0.76 2dl6A20 PRO 37 HA -0.50 0.10 0.36 -0.51 4.44 3.89 2dl6A20 PRO 37 HB2 -0.55 -0.03 -0.04 -0.04 2.28 1.61 2dl6A20 PRO 37 HB3 -1.59 0.03 0.06 -0.04 2.02 0.48 2dl6A20 PRO 37 HG2 -0.74 0.01 -0.10 -0.04 2.03 1.16 2dl6A20 PRO 37 HG3 -2.52 0.04 -0.01 -0.04 2.03 -0.50 2dl6A20 PRO 37 HD2 -0.83 0.21 0.18 -0.04 3.68 3.20 2dl6A20 PRO 37 HD3 -1.62 0.15 0.18 -0.04 3.65 2.31 2dl6A20 ARG 38 H -0.23 0.07 0.06 -0.55 8.46 7.81 2dl6A20 ARG 38 HA -0.14 0.35 0.93 -0.75 4.34 4.73 2dl6A20 ARG 38 HB2 -0.07 -0.31 0.09 -0.04 1.90 1.57 2dl6A20 ARG 38 HB3 -0.07 0.42 0.12 -0.04 1.80 2.24 2dl6A20 ARG 38 HG2 -0.12 0.17 -0.23 -0.04 1.67 1.45 2dl6A20 ARG 38 HG3 -0.11 -0.08 -0.02 -0.04 1.67 1.42 2dl6A20 ARG 38 HD2 -0.05 0.17 0.01 -0.04 3.22 3.31 2dl6A20 ARG 38 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.09 2dl6A20 ARG 39 H -0.07 0.68 0.13 -0.55 8.46 8.64 2dl6A20 ARG 39 HA -0.04 0.03 0.25 -0.75 4.34 3.83 2dl6A20 ARG 39 HB2 -0.03 0.16 -0.05 -0.04 1.90 1.95 2dl6A20 ARG 39 HB3 -0.02 -0.04 -0.15 -0.04 1.80 1.55 2dl6A20 ARG 39 HG2 -0.01 -0.03 -0.08 -0.04 1.67 1.51 2dl6A20 ARG 39 HG3 -0.01 -0.03 -0.09 -0.04 1.67 1.50 2dl6A20 ARG 39 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 2dl6A20 ARG 39 HD3 -0.01 0.08 -0.06 -0.04 3.22 3.19 2dl6A20 ALA 40 H -0.03 0.23 -0.38 -0.55 8.40 7.67 2dl6A20 ALA 40 HA -0.00 0.10 0.46 -0.75 4.34 4.13 2dl6A20 ALA 40 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2dl6A20 GLU 41 H -0.01 0.14 -0.07 -0.55 8.60 8.12 2dl6A20 GLU 41 HA 0.05 0.12 0.68 -0.75 4.29 4.39 2dl6A20 GLU 41 HB2 0.09 -0.00 0.16 -0.04 2.09 2.30 2dl6A20 GLU 41 HB3 0.03 0.01 0.06 -0.04 1.99 2.06 2dl6A20 GLU 41 HG2 -0.03 -0.00 0.07 -0.04 2.34 2.34 2dl6A20 GLU 41 HG3 -0.04 0.04 -0.14 -0.04 2.34 2.16 2dl6A20 LEU 42 H 0.01 0.25 -0.81 -0.55 8.37 7.27 2dl6A20 LEU 42 HA 0.06 0.03 0.33 -0.75 4.35 4.02 2dl6A20 LEU 42 HB2 -0.05 0.06 -0.30 -0.04 1.64 1.31 2dl6A20 LEU 42 HB3 0.02 0.11 0.03 -0.04 1.64 1.75 2dl6A20 LEU 42 HG 0.08 -0.02 -0.25 -0.04 1.64 1.41 2dl6A20 LEU 42 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.64 2dl6A20 LEU 42 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2dl6A20 GLU 43 H 0.07 0.28 -0.16 -0.55 8.60 8.24 2dl6A20 GLU 43 HA 0.09 0.11 0.36 -0.75 4.29 4.09 2dl6A20 GLU 43 HB2 0.05 -0.01 0.13 -0.04 2.09 2.21 2dl6A20 GLU 43 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 2dl6A20 GLU 43 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 2dl6A20 GLU 43 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 2dl6A20 MET 44 H 0.09 0.13 -0.16 -0.55 8.47 7.99 2dl6A20 MET 44 HA 0.05 0.08 0.38 -0.75 4.52 4.28 2dl6A20 MET 44 HB2 0.09 -0.01 0.10 -0.04 2.15 2.30 2dl6A20 MET 44 HB3 0.09 0.04 -0.03 -0.04 2.03 2.08 2dl6A20 MET 44 HG2 0.03 0.02 0.05 -0.04 2.63 2.68 2dl6A20 MET 44 HG3 0.04 -0.00 0.04 -0.04 2.56 2.60 2dl6A20 MET 44 HE3 0.02 0.00 0.00 -0.04 2.10 2.09 2dl6A20 TRP 45 H 0.30 0.34 -0.48 -0.55 7.97 7.59 2dl6A20 TRP 45 HA 0.30 0.01 0.45 -0.75 4.62 4.63 2dl6A20 TRP 45 HB2 0.04 0.11 0.14 -0.04 3.23 3.49 2dl6A20 TRP 45 HB3 0.04 0.09 0.12 -0.04 3.23 3.45 2dl6A20 TRP 45 HD1 -0.15 -0.03 0.02 -0.04 7.22 7.02 2dl6A20 TRP 45 HE1 -0.71 0.01 0.00 -0.04 10.20 9.46 2dl6A20 TRP 45 HE3 0.03 0.07 -0.30 -0.04 7.59 7.36 2dl6A20 TRP 45 HZ2 -0.43 0.00 0.02 -0.04 7.44 6.99 2dl6A20 TRP 45 HZ3 -0.01 -0.02 -0.10 -0.04 7.13 6.96 2dl6A20 TRP 45 HH2 -0.74 -0.07 -0.02 -0.04 7.19 6.33 2dl6A20 LEU 46 H 0.31 0.57 -0.21 -0.55 8.37 8.50 2dl6A20 LEU 46 HA 0.11 0.05 0.17 -0.75 4.35 3.93 2dl6A20 LEU 46 HB2 0.16 0.15 0.15 -0.04 1.64 2.06 2dl6A20 LEU 46 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.66 2dl6A20 LEU 46 HG 0.38 0.02 -0.04 -0.04 1.64 1.96 2dl6A20 LEU 46 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 2dl6A20 LEU 46 HD23 0.25 -0.02 -0.05 -0.04 0.89 1.02 2dl6A20 GLN 47 H 0.01 0.22 -0.70 -0.55 8.47 7.45 2dl6A20 GLN 47 HA -0.05 0.05 0.43 -0.75 4.36 4.04 2dl6A20 GLN 47 HB2 -0.07 0.24 0.19 -0.04 2.15 2.48 2dl6A20 GLN 47 HB3 -0.06 -0.06 0.02 -0.04 2.02 1.89 2dl6A20 GLN 47 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 2dl6A20 GLN 47 HG3 0.02 0.25 0.08 -0.04 2.39 2.70 2dl6A20 GLN 47 HE21 0.02 0.01 -0.13 -0.04 6.97 6.83 2dl6A20 GLN 47 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2dl6A20 GLY 48 H -0.34 0.26 -0.06 -0.55 8.43 7.75 2dl6A20 GLY 48 HA2 -0.26 0.17 0.83 -0.51 4.01 4.24 2dl6A20 GLY 48 HA3 -0.49 -0.03 0.32 -0.51 4.01 3.30 2dl6A20 HIS 49 H -0.56 0.31 -0.17 -0.55 8.41 7.45 2dl6A20 HIS 49 HA -0.42 0.11 0.91 -0.75 4.63 4.48 2dl6A20 HIS 49 HB2 -2.82 0.10 0.05 -0.04 3.26 0.55 2dl6A20 HIS 49 HB3 -1.77 -0.11 0.16 -0.04 3.20 1.44 2dl6A20 HIS 49 HD2 -0.34 -0.00 -0.04 -0.04 6.97 6.54 2dl6A20 HIS 49 HE1 -0.13 -0.04 0.01 -0.04 7.75 7.54 2dl6A20 PRO 50 HA 0.04 0.08 0.47 -0.51 4.44 4.52 2dl6A20 PRO 50 HB2 -0.01 -0.07 0.08 -0.04 2.28 2.23 2dl6A20 PRO 50 HB3 -0.02 0.24 0.20 -0.04 2.02 2.40 2dl6A20 PRO 50 HG2 -0.07 -0.07 -0.11 -0.04 2.03 1.74 2dl6A20 PRO 50 HG3 -0.08 0.18 0.01 -0.04 2.03 2.11 2dl6A20 PRO 50 HD2 -0.20 0.22 -0.95 -0.04 3.68 2.71 2dl6A20 PRO 50 HD3 -0.21 -0.00 -1.00 -0.04 3.65 2.40 2dl6A20 GLU 51 H -0.02 0.07 -0.78 -0.55 8.60 7.33 2dl6A20 GLU 51 HA -0.04 0.10 0.40 -0.75 4.29 4.00 2dl6A20 GLU 51 HB2 -0.13 -0.17 0.17 -0.04 2.09 1.92 2dl6A20 GLU 51 HB3 -0.05 0.06 0.07 -0.04 1.99 2.03 2dl6A20 GLU 51 HG2 0.13 0.06 -0.11 -0.04 2.34 2.38 2dl6A20 GLU 51 HG3 -0.03 -0.10 -0.12 -0.04 2.34 2.06 2dl6A20 PHE 52 H 0.25 0.20 -0.73 -0.55 8.34 7.51 2dl6A20 PHE 52 HA 0.08 0.09 0.75 -0.75 4.62 4.79 2dl6A20 PHE 52 HB2 0.35 0.18 -0.05 -0.04 3.15 3.59 2dl6A20 PHE 52 HB3 0.21 -0.10 -0.20 -0.04 3.06 2.93 2dl6A20 PHE 52 HD2 0.11 -0.00 -0.40 -0.04 7.28 6.95 2dl6A20 PHE 52 HE2 0.10 0.08 0.05 -0.04 7.38 7.57 2dl6A20 PHE 52 HZ 0.10 -0.02 0.01 -0.04 7.32 7.37 2dl6A20 ALA 53 H 0.29 0.23 -0.03 -0.55 8.40 8.34 2dl6A20 ALA 53 HA 0.14 0.12 0.75 -0.75 4.34 4.60 2dl6A20 ALA 53 HB3 0.07 0.01 -0.06 -0.04 1.41 1.39 2dl6A20 VAL 54 H 0.10 0.16 0.08 -0.55 8.24 8.04 2dl6A20 VAL 54 HA 0.02 0.16 0.52 -0.75 4.13 4.08 2dl6A20 VAL 54 HB 0.07 -0.03 0.08 -0.04 2.12 2.20 2dl6A20 VAL 54 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2dl6A20 VAL 54 HG23 0.05 -0.00 -0.00 -0.04 0.95 0.95 2dl6A20 ASP 55 H 0.00 0.31 0.22 -0.55 8.40 8.39 2dl6A20 ASP 55 HA 0.07 0.14 0.43 -0.75 4.63 4.52 2dl6A20 ASP 55 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 2dl6A20 ASP 55 HB3 0.08 -0.03 0.13 -0.04 2.70 2.85 2dl6A20 PRO 56 HA 0.09 0.13 0.46 -0.51 4.44 4.61 2dl6A20 PRO 56 HB2 0.06 0.03 0.00 -0.04 2.28 2.32 2dl6A20 PRO 56 HB3 0.06 0.10 0.13 -0.04 2.02 2.26 2dl6A20 PRO 56 HG2 0.06 -0.02 0.10 -0.04 2.03 2.12 2dl6A20 PRO 56 HG3 0.05 0.11 0.09 -0.04 2.03 2.23 2dl6A20 PRO 56 HD2 0.07 0.03 0.25 -0.04 3.68 3.99 2dl6A20 PRO 56 HD3 0.06 0.31 0.20 -0.04 3.65 4.18 2dl6A20 ARG 57 H 0.09 0.15 -0.13 -0.55 8.46 8.02 2dl6A20 ARG 57 HA 0.07 0.12 0.45 -0.75 4.34 4.23 2dl6A20 ARG 57 HB2 0.08 -0.04 0.06 -0.04 1.90 1.96 2dl6A20 ARG 57 HB3 0.06 0.06 -0.05 -0.04 1.80 1.83 2dl6A20 ARG 57 HG2 0.04 0.04 0.01 -0.04 1.67 1.72 2dl6A20 ARG 57 HG3 0.05 0.03 0.01 -0.04 1.67 1.72 2dl6A20 ARG 57 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.17 2dl6A20 ARG 57 HD3 0.05 -0.00 0.03 -0.04 3.22 3.26 2dl6A20 PHE 58 H 0.23 0.07 -0.33 -0.55 8.34 7.76 2dl6A20 PHE 58 HA 0.07 0.09 0.42 -0.75 4.62 4.44 2dl6A20 PHE 58 HB2 0.01 -0.03 0.06 -0.04 3.15 3.16 2dl6A20 PHE 58 HB3 0.04 0.10 0.09 -0.04 3.06 3.25 2dl6A20 PHE 58 HD2 0.03 0.00 -0.17 -0.04 7.28 7.10 2dl6A20 PHE 58 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.34 2dl6A20 PHE 58 HZ 0.05 0.03 -0.00 -0.04 7.32 7.36 2dl6A20 LEU 59 H 0.28 0.29 -0.27 -0.55 8.37 8.12 2dl6A20 LEU 59 HA 0.13 0.06 0.36 -0.75 4.35 4.14 2dl6A20 LEU 59 HB2 0.12 0.05 0.16 -0.04 1.64 1.93 2dl6A20 LEU 59 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 2dl6A20 LEU 59 HG 0.26 0.13 -0.01 -0.04 1.64 1.98 2dl6A20 LEU 59 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 2dl6A20 LEU 59 HD23 0.19 -0.01 -0.03 -0.04 0.89 0.99 2dl6A20 ALA 60 H 0.07 0.44 -0.07 -0.55 8.40 8.29 2dl6A20 ALA 60 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 2dl6A20 ALA 60 HB3 0.04 0.03 0.06 -0.04 1.41 1.51 2dl6A20 TYR 61 H 0.09 0.36 -0.33 -0.55 8.29 7.85 2dl6A20 TYR 61 HA -0.06 -0.03 0.30 -0.75 4.56 4.02 2dl6A20 TYR 61 HB2 -0.09 -0.03 0.11 -0.04 3.06 3.02 2dl6A20 TYR 61 HB3 -0.24 0.25 0.14 -0.04 2.98 3.09 2dl6A20 TYR 61 HD2 -0.29 0.04 0.02 -0.04 7.15 6.88 2dl6A20 TYR 61 HE2 -0.11 -0.01 -0.02 -0.04 6.85 6.67 2dl6A20 MET 62 H -0.23 0.40 -0.23 -0.55 8.47 7.86 2dl6A20 MET 62 HA -0.66 -0.01 0.39 -0.75 4.52 3.49 2dl6A20 MET 62 HB2 -0.15 0.06 0.20 -0.04 2.15 2.23 2dl6A20 MET 62 HB3 -0.16 -0.04 0.04 -0.04 2.03 1.83 2dl6A20 MET 62 HG2 -0.43 0.21 0.16 -0.04 2.63 2.53 2dl6A20 MET 62 HG3 -0.17 -0.00 0.09 -0.04 2.56 2.44 2dl6A20 MET 62 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2dl6A20 GLU 63 H -0.11 0.31 -0.01 -0.55 8.60 8.25 2dl6A20 GLU 63 HA -0.06 0.01 0.30 -0.75 4.29 3.79 2dl6A20 GLU 63 HB2 -0.03 0.09 0.16 -0.04 2.09 2.26 2dl6A20 GLU 63 HB3 -0.02 -0.01 -0.07 -0.04 1.99 1.84 2dl6A20 GLU 63 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2dl6A20 GLU 63 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 2dl6A20 ASP 64 H -0.09 0.69 -0.22 -0.55 8.40 8.24 2dl6A20 ASP 64 HA -0.03 -0.05 0.30 -0.75 4.63 4.10 2dl6A20 ASP 64 HB2 -0.07 0.28 0.11 -0.04 2.71 3.00 2dl6A20 ASP 64 HB3 -0.03 -0.06 -0.03 -0.04 2.70 2.54 2dl6A20 ARG 65 H -0.22 0.57 -0.22 -0.55 8.46 8.04 2dl6A20 ARG 65 HA -0.09 -0.06 0.45 -0.75 4.34 3.88 2dl6A20 ARG 65 HB2 -0.20 0.18 0.19 -0.04 1.90 2.03 2dl6A20 ARG 65 HB3 -0.14 -0.09 0.10 -0.04 1.80 1.62 2dl6A20 ARG 65 HG2 -0.33 -0.09 0.09 -0.04 1.67 1.30 2dl6A20 ARG 65 HG3 -0.66 0.16 0.19 -0.04 1.67 1.32 2dl6A20 ARG 65 HD2 -0.15 -0.04 0.05 -0.04 3.22 3.05 2dl6A20 ARG 65 HD3 -0.41 -0.07 0.01 -0.04 3.22 2.71 2dl6A20 ARG 66 H -0.09 0.43 -0.15 -0.55 8.46 8.10 2dl6A20 ARG 66 HA -0.03 0.08 0.63 -0.75 4.34 4.26 2dl6A20 ARG 66 HB2 -0.05 -0.01 0.04 -0.04 1.90 1.83 2dl6A20 ARG 66 HB3 -0.03 -0.00 0.08 -0.04 1.80 1.81 2dl6A20 ARG 66 HG2 0.00 -0.05 0.23 -0.04 1.67 1.80 2dl6A20 ARG 66 HG3 -0.03 0.14 0.10 -0.04 1.67 1.83 2dl6A20 ARG 66 HD2 -0.04 0.12 0.18 -0.04 3.22 3.45 2dl6A20 ARG 66 HD3 -0.01 -0.07 0.08 -0.04 3.22 3.18 2dl6A20 LYS 67 H -0.03 0.39 -0.72 -0.55 8.42 7.51 2dl6A20 LYS 67 HA 0.02 0.12 0.82 -0.75 4.32 4.53 2dl6A20 LYS 67 HB2 -0.01 0.14 0.17 -0.04 1.87 2.13 2dl6A20 LYS 67 HB3 0.00 -0.09 -0.04 -0.04 1.79 1.62 2dl6A20 LYS 67 HG2 -0.01 0.22 -0.36 -0.04 1.46 1.26 2dl6A20 LYS 67 HG3 -0.01 -0.14 -0.23 -0.04 1.46 1.04 2dl6A20 LYS 67 HD2 0.01 0.08 -0.01 -0.04 1.69 1.72 2dl6A20 LYS 67 HD3 -0.00 -0.06 -0.10 -0.04 1.68 1.48 2dl6A20 LYS 67 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.83 2dl6A20 LYS 67 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 2dl6A20 GLN 68 H -0.01 0.41 0.13 -0.55 8.47 8.46 2dl6A20 GLN 68 HA 0.02 -0.05 0.37 -0.75 4.36 3.94 2dl6A20 GLN 68 HB2 -0.00 0.02 0.19 -0.04 2.15 2.32 2dl6A20 GLN 68 HB3 0.00 0.04 0.16 -0.04 2.02 2.18 2dl6A20 GLN 68 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 2dl6A20 GLN 68 HG3 0.01 -0.04 0.04 -0.04 2.39 2.35 2dl6A20 GLN 68 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 2dl6A20 GLN 68 HE22 0.02 -0.04 -0.07 -0.04 7.69 7.56 2dl6A20 LYS 69 H 0.03 0.22 -0.29 -0.55 8.42 7.83 2dl6A20 LYS 69 HA 0.14 0.11 0.69 -0.75 4.32 4.51 2dl6A20 LYS 69 HB2 0.02 -0.06 -0.07 -0.04 1.87 1.71 2dl6A20 LYS 69 HB3 0.04 0.09 -0.00 -0.04 1.79 1.87 2dl6A20 LYS 69 HG2 0.05 0.21 -0.26 -0.04 1.46 1.42 2dl6A20 LYS 69 HG3 0.03 -0.08 -0.06 -0.04 1.46 1.31 2dl6A20 LYS 69 HD2 0.13 -0.01 0.08 -0.04 1.69 1.85 2dl6A20 LYS 69 HD3 0.14 0.07 0.18 -0.04 1.68 2.03 2dl6A20 LYS 69 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 2dl6A20 LYS 69 HE3 0.09 -0.04 0.04 -0.04 2.99 3.04 2dl6A20 TRP 70 H 0.50 0.07 0.13 -0.55 7.97 8.13 2dl6A20 TRP 70 HA -0.02 0.21 0.75 -0.75 4.62 4.80 2dl6A20 TRP 70 HB2 -0.02 -0.05 0.14 -0.04 3.23 3.26 2dl6A20 TRP 70 HB3 -0.01 0.00 0.08 -0.04 3.23 3.26 2dl6A20 TRP 70 HD1 -0.01 -0.06 0.11 -0.04 7.22 7.22 2dl6A20 TRP 70 HE1 -0.01 -0.06 0.00 -0.04 10.20 10.09 2dl6A20 TRP 70 HE3 -0.01 -0.11 -0.03 -0.04 7.59 7.40 2dl6A20 TRP 70 HZ2 -0.01 -0.07 0.02 -0.04 7.44 7.34 2dl6A20 TRP 70 HZ3 -0.01 -0.09 -0.12 -0.04 7.13 6.87 2dl6A20 TRP 70 HH2 -0.01 -0.10 0.00 -0.04 7.19 7.05 2dl6A20 GLN 71 H 0.06 0.08 0.15 -0.55 8.47 8.21 2dl6A20 GLN 71 HA -0.35 0.10 0.51 -0.75 4.36 3.87 2dl6A20 GLN 71 HB2 -0.18 -0.07 0.18 -0.04 2.15 2.04 2dl6A20 GLN 71 HB3 -0.10 0.05 0.13 -0.04 2.02 2.05 2dl6A20 GLN 71 HG2 0.06 -0.06 0.05 -0.04 2.40 2.41 2dl6A20 GLN 71 HG3 -0.14 0.17 -0.26 -0.04 2.39 2.11 2dl6A20 GLN 71 HE21 0.09 -0.01 0.00 -0.04 6.97 7.01 2dl6A20 GLN 71 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 2dl6A20 ARG 72 H -0.36 0.07 0.16 -0.55 8.46 7.78 2dl6A20 ARG 72 HA -0.86 0.14 0.71 -0.75 4.34 3.58 2dl6A20 ARG 72 HB2 -0.29 -0.02 0.10 -0.04 1.90 1.65 2dl6A20 ARG 72 HB3 -0.20 0.02 0.05 -0.04 1.80 1.63 2dl6A20 ARG 72 HG2 -0.15 0.05 0.11 -0.04 1.67 1.64 2dl6A20 ARG 72 HG3 -0.22 -0.00 0.08 -0.04 1.67 1.49 2dl6A20 ARG 72 HD2 -0.10 0.00 0.00 -0.04 3.22 3.08 2dl6A20 ARG 72 HD3 -0.07 -0.01 0.00 -0.04 3.22 3.10 2dl6A20 CYS 73 H -0.17 0.09 0.15 -0.55 8.50 8.02 2dl6A20 CYS 73 HA 0.04 0.12 0.61 -0.75 4.58 4.59 2dl6A20 CYS 73 HB2 0.28 0.00 0.12 -0.04 2.97 3.33 2dl6A20 CYS 73 HB3 0.09 0.12 0.06 -0.04 2.97 3.19 2dl6A20 LYS 74 H 0.04 0.09 0.15 -0.55 8.42 8.14 2dl6A20 LYS 74 HA -0.01 0.15 0.57 -0.75 4.32 4.28 2dl6A20 LYS 74 HB2 0.00 -0.16 0.18 -0.04 1.87 1.86 2dl6A20 LYS 74 HB3 0.01 0.06 0.12 -0.04 1.79 1.93 2dl6A20 LYS 74 HG2 0.03 -0.01 0.10 -0.04 1.46 1.54 2dl6A20 LYS 74 HG3 0.02 0.03 -0.09 -0.04 1.46 1.38 2dl6A20 LYS 74 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 2dl6A20 LYS 74 HD3 0.02 0.05 0.01 -0.04 1.68 1.73 2dl6A20 LYS 74 HE2 0.01 0.11 -0.02 -0.04 2.99 3.05 2dl6A20 LYS 74 HE3 0.01 -0.06 0.03 -0.04 2.99 2.92 2dl6A20 LYS 75 H -0.00 0.11 0.14 -0.55 8.42 8.11 2dl6A20 LYS 75 HA 0.01 0.27 0.84 -0.75 4.32 4.68 2dl6A20 LYS 75 HB2 -0.00 0.01 0.16 -0.04 1.87 2.00 2dl6A20 LYS 75 HB3 -0.01 0.06 -0.03 -0.04 1.79 1.77 2dl6A20 LYS 75 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2dl6A20 LYS 75 HG3 -0.00 -0.01 -0.23 -0.04 1.46 1.18 2dl6A20 LYS 75 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2dl6A20 LYS 75 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2dl6A20 LYS 75 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2dl6A20 LYS 75 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 2dl6A20 ASN 76 H 0.01 0.04 -0.07 -0.55 8.53 7.96 2dl6A20 ASN 76 HA 0.00 0.14 0.83 -0.75 4.76 4.99 2dl6A20 ASN 76 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 2dl6A20 ASN 76 HB3 0.01 0.05 0.00 -0.04 2.79 2.81 2dl6A20 ASN 76 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2dl6A20 ASN 76 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 2dl6A20 ASN 77 H 0.01 0.13 0.13 -0.55 8.53 8.25 2dl6A20 ASN 77 HA 0.01 -0.00 0.27 -0.75 4.76 4.28 2dl6A20 ASN 77 HB2 0.01 0.15 -0.31 -0.04 2.88 2.70 2dl6A20 ASN 77 HB3 0.01 0.04 0.21 -0.04 2.79 3.01 2dl6A20 ASN 77 HD21 0.01 -0.04 -0.22 -0.04 7.03 6.73 2dl6A20 ASN 77 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2dl6A20 SER 78 H 0.01 0.02 -0.23 -0.55 8.46 7.71 2dl6A20 SER 78 HA 0.01 0.17 0.49 -0.75 4.49 4.41 2dl6A20 SER 78 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2dl6A20 SER 78 HB3 0.01 0.02 -0.05 -0.04 3.93 3.88 2dl6A20 GLY 79 H 0.01 0.02 -0.01 -0.55 8.43 7.90 2dl6A20 GLY 79 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 2dl6A20 GLY 79 HA3 0.01 0.12 0.37 -0.51 4.01 3.99 2dl6A20 PRO 80 HA 0.00 0.03 0.43 -0.51 4.44 4.38 2dl6A20 PRO 80 HB2 0.00 -0.06 0.09 -0.04 2.28 2.28 2dl6A20 PRO 80 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2dl6A20 PRO 80 HG2 0.00 0.20 -0.03 -0.04 2.03 2.16 2dl6A20 PRO 80 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2dl6A20 PRO 80 HD2 0.00 0.16 0.16 -0.04 3.68 3.97 2dl6A20 PRO 80 HD3 0.00 0.09 0.09 -0.04 3.65 3.80 2dl6A20 SER 81 H 0.00 0.01 0.17 -0.55 8.46 8.10 2dl6A20 SER 81 HA 0.00 0.21 0.67 -0.75 4.49 4.62 2dl6A20 SER 81 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 2dl6A20 SER 81 HB3 0.00 -0.08 0.15 -0.04 3.93 3.96 2dl6A20 SER 82 H 0.00 -0.06 0.09 -0.55 8.46 7.95 2dl6A20 SER 82 HA 0.00 0.06 0.42 -0.75 4.49 4.22 2dl6A20 SER 82 HB2 0.00 -0.06 0.11 -0.04 3.95 3.97 2dl6A20 SER 82 HB3 0.00 0.05 -0.04 -0.04 3.93 3.91 2dl6A20 GLY 83 H 0.00 0.20 0.08 -0.55 8.43 8.16 2dl6A20 GLY 83 HA2 0.00 0.20 0.51 -0.51 4.01 4.21 2dl6A20 GLY 83 HA3 0.00 0.11 0.12 -0.51 4.01 3.73