============================================================================= 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 11.846 0.560 -21.787 -99.200 -91.000 TRP 45 1.040 -6.543 -6.353 -9.071 -99.200 -91.000 TRP6 45 1.020 -7.048 -7.219 -11.206 -99.200 -91.000 HIS 49 0.900 -7.752 -9.047 -7.392 -99.200 -91.000 PHE 52 1.000 -11.038 -8.754 -14.649 -99.200 -91.000 PHE 58 1.000 -2.433 0.883 -21.936 -99.200 -91.000 TYR 61 0.840 -0.756 5.246 -26.955 -99.200 -91.000 TRP 70 1.040 13.452 12.811 -29.666 -99.200 -91.000 TRP6 70 1.020 13.782 10.483 -29.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl6A11 GLY 1 HA2 -0.06 -0.03 0.18 -0.51 4.01 3.59 2dl6A11 GLY 1 HA3 -0.03 -0.03 0.17 -0.51 4.01 3.61 2dl6A11 SER 2 H -0.04 0.19 0.08 -0.55 8.46 8.15 2dl6A11 SER 2 HA -0.02 0.20 0.90 -0.75 4.49 4.82 2dl6A11 SER 2 HB2 -0.01 0.10 -0.09 -0.04 3.95 3.90 2dl6A11 SER 2 HB3 -0.02 -0.09 -0.01 -0.04 3.93 3.78 2dl6A11 SER 3 H -0.01 0.15 0.11 -0.55 8.46 8.15 2dl6A11 SER 3 HA -0.02 0.07 0.31 -0.75 4.49 4.10 2dl6A11 SER 3 HB2 -0.01 -0.11 0.03 -0.04 3.95 3.82 2dl6A11 SER 3 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 2dl6A11 GLY 4 H -0.01 -0.08 -0.37 -0.55 8.43 7.42 2dl6A11 GLY 4 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.74 2dl6A11 GLY 4 HA3 -0.02 0.32 0.77 -0.51 4.01 4.57 2dl6A11 SER 5 H 0.01 0.09 0.10 -0.55 8.46 8.12 2dl6A11 SER 5 HA 0.01 0.09 0.43 -0.75 4.49 4.27 2dl6A11 SER 5 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2dl6A11 SER 5 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 2dl6A11 SER 6 H 0.04 0.03 -0.01 -0.55 8.46 7.98 2dl6A11 SER 6 HA 0.10 0.04 0.38 -0.75 4.49 4.26 2dl6A11 SER 6 HB2 0.13 0.12 -0.07 -0.04 3.95 4.09 2dl6A11 SER 6 HB3 0.14 -0.04 0.07 -0.04 3.93 4.05 2dl6A11 GLY 7 H 0.02 -0.12 -0.70 -0.55 8.43 7.09 2dl6A11 GLY 7 HA2 0.02 0.04 0.18 -0.51 4.01 3.74 2dl6A11 GLY 7 HA3 0.03 0.25 0.77 -0.51 4.01 4.55 2dl6A11 GLU 8 H 0.01 0.36 0.04 -0.55 8.60 8.46 2dl6A11 GLU 8 HA -0.03 0.04 0.40 -0.75 4.29 3.95 2dl6A11 GLU 8 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.05 2dl6A11 GLU 8 HB3 0.03 -0.21 0.06 -0.04 1.99 1.84 2dl6A11 GLU 8 HG2 0.00 0.12 0.07 -0.04 2.34 2.49 2dl6A11 GLU 8 HG3 0.01 -0.10 0.05 -0.04 2.34 2.26 2dl6A11 PRO 9 HA -0.09 0.12 0.37 -0.51 4.44 4.33 2dl6A11 PRO 9 HB2 -0.19 0.08 -0.03 -0.04 2.28 2.10 2dl6A11 PRO 9 HB3 -0.19 0.03 0.09 -0.04 2.02 1.90 2dl6A11 PRO 9 HG2 -0.15 -0.10 0.16 -0.04 2.03 1.89 2dl6A11 PRO 9 HG3 -0.25 0.06 0.10 -0.04 2.03 1.90 2dl6A11 PRO 9 HD2 -0.06 -0.00 0.24 -0.04 3.68 3.82 2dl6A11 PRO 9 HD3 -0.10 0.19 0.20 -0.04 3.65 3.91 2dl6A11 ASN 10 H -0.07 -0.01 0.01 -0.55 8.53 7.92 2dl6A11 ASN 10 HA -0.08 0.20 0.62 -0.75 4.76 4.75 2dl6A11 ASN 10 HB2 -0.07 -0.12 0.14 -0.04 2.88 2.78 2dl6A11 ASN 10 HB3 -0.18 0.01 -0.01 -0.04 2.79 2.56 2dl6A11 ASN 10 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 2dl6A11 ASN 10 HD22 0.06 0.02 0.01 -0.04 7.74 7.79 2dl6A11 HIS 11 H 0.04 -0.05 -0.02 -0.55 8.41 7.83 2dl6A11 HIS 11 HA -0.03 0.15 0.55 -0.75 4.63 4.54 2dl6A11 HIS 11 HB2 -0.03 0.00 0.09 -0.04 3.26 3.29 2dl6A11 HIS 11 HB3 -0.02 -0.13 0.11 -0.04 3.20 3.12 2dl6A11 HIS 11 HD2 -0.01 0.00 0.03 -0.04 6.97 6.94 2dl6A11 HIS 11 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2dl6A11 LEU 12 H 0.10 0.10 0.11 -0.55 8.37 8.13 2dl6A11 LEU 12 HA -0.03 0.34 0.62 -0.75 4.35 4.53 2dl6A11 LEU 12 HB2 -0.03 0.04 0.16 -0.04 1.64 1.76 2dl6A11 LEU 12 HB3 -0.06 0.04 0.05 -0.04 1.64 1.63 2dl6A11 LEU 12 HG 0.06 -0.09 0.02 -0.04 1.64 1.59 2dl6A11 LEU 12 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 2dl6A11 LEU 12 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2dl6A11 ASP 13 H 0.08 -0.06 -0.34 -0.55 8.40 7.53 2dl6A11 ASP 13 HA 0.03 -0.00 0.39 -0.75 4.63 4.30 2dl6A11 ASP 13 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 2dl6A11 ASP 13 HB3 0.01 -0.07 0.11 -0.04 2.70 2.71 2dl6A11 VAL 14 H 0.05 0.05 0.26 -0.55 8.24 8.06 2dl6A11 VAL 14 HA 0.05 0.20 0.64 -0.75 4.13 4.27 2dl6A11 VAL 14 HB 0.07 -0.09 0.16 -0.04 2.12 2.21 2dl6A11 VAL 14 HG13 0.20 0.15 0.10 -0.04 0.97 1.37 2dl6A11 VAL 14 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.88 2dl6A11 ASP 15 H 0.03 0.23 0.14 -0.55 8.40 8.25 2dl6A11 ASP 15 HA 0.00 0.12 0.66 -0.75 4.63 4.66 2dl6A11 ASP 15 HB2 -0.00 -0.13 0.12 -0.04 2.71 2.65 2dl6A11 ASP 15 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.71 2dl6A11 LEU 16 H -0.01 0.20 0.16 -0.55 8.37 8.18 2dl6A11 LEU 16 HA -0.01 -0.03 0.32 -0.75 4.35 3.87 2dl6A11 LEU 16 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 2dl6A11 LEU 16 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.61 2dl6A11 LEU 16 HG -0.01 0.02 0.14 -0.04 1.64 1.76 2dl6A11 LEU 16 HD13 -0.01 0.01 0.03 -0.04 0.93 0.93 2dl6A11 LEU 16 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 2dl6A11 GLU 17 H -0.02 0.02 -0.24 -0.55 8.60 7.82 2dl6A11 GLU 17 HA -0.03 0.03 0.35 -0.75 4.29 3.88 2dl6A11 GLU 17 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.05 2dl6A11 GLU 17 HB3 -0.02 0.02 -0.05 -0.04 1.99 1.90 2dl6A11 GLU 17 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 2dl6A11 GLU 17 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2dl6A11 THR 18 H -0.02 0.06 -0.34 -0.55 8.28 7.43 2dl6A11 THR 18 HA -0.03 -0.10 0.40 -0.75 4.39 3.90 2dl6A11 THR 18 HB -0.00 0.08 0.12 -0.04 4.32 4.47 2dl6A11 THR 18 HG23 0.01 0.05 0.07 -0.04 1.22 1.30 2dl6A11 ARG 19 H -0.08 -0.02 0.20 -0.55 8.46 8.00 2dl6A11 ARG 19 HA -0.15 0.21 0.56 -0.75 4.34 4.22 2dl6A11 ARG 19 HB2 -0.14 -0.16 0.04 -0.04 1.90 1.60 2dl6A11 ARG 19 HB3 -0.18 0.04 -0.01 -0.04 1.80 1.61 2dl6A11 ARG 19 HG2 -0.09 -0.07 0.04 -0.04 1.67 1.51 2dl6A11 ARG 19 HG3 -0.10 -0.08 -0.04 -0.04 1.67 1.41 2dl6A11 ARG 19 HD2 -0.15 0.36 0.04 -0.04 3.22 3.43 2dl6A11 ARG 19 HD3 -0.14 -0.03 -0.16 -0.04 3.22 2.85 2dl6A11 ILE 20 H -0.26 0.42 -0.01 -0.55 8.25 7.86 2dl6A11 ILE 20 HA -0.35 0.17 0.84 -0.75 4.18 4.09 2dl6A11 ILE 20 HB -0.25 0.00 -0.03 -0.04 1.89 1.57 2dl6A11 ILE 20 HG12 -0.14 -0.03 -0.67 -0.04 1.49 0.61 2dl6A11 ILE 20 HG13 -0.10 -0.10 -0.18 -0.04 1.21 0.79 2dl6A11 ILE 20 HG23 -0.17 -0.01 -0.11 -0.04 0.93 0.60 2dl6A11 ILE 20 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.76 2dl6A11 PRO 21 HA -0.20 0.12 0.43 -0.51 4.44 4.28 2dl6A11 PRO 21 HB2 -0.13 -0.03 0.03 -0.04 2.28 2.11 2dl6A11 PRO 21 HB3 -0.17 0.03 0.17 -0.04 2.02 2.01 2dl6A11 PRO 21 HG2 -0.43 -0.04 0.13 -0.04 2.03 1.65 2dl6A11 PRO 21 HG3 -0.38 0.03 0.08 -0.04 2.03 1.73 2dl6A11 PRO 21 HD2 -0.75 0.14 0.22 -0.04 3.68 3.25 2dl6A11 PRO 21 HD3 -0.41 0.13 0.02 -0.04 3.65 3.35 2dl6A11 VAL 22 H -0.10 0.24 0.30 -0.55 8.24 8.13 2dl6A11 VAL 22 HA 0.05 0.09 0.76 -0.75 4.13 4.27 2dl6A11 VAL 22 HB 0.25 -0.12 -0.21 -0.04 2.12 2.00 2dl6A11 VAL 22 HG13 -0.09 0.04 -0.41 -0.04 0.97 0.47 2dl6A11 VAL 22 HG23 -0.34 -0.00 -0.01 -0.04 0.95 0.56 2dl6A11 ILE 23 H 0.16 0.79 0.24 -0.55 8.25 8.89 2dl6A11 ILE 23 HA 0.18 0.21 1.00 -0.75 4.18 4.82 2dl6A11 ILE 23 HB 0.07 -0.09 -0.02 -0.04 1.89 1.81 2dl6A11 ILE 23 HG12 0.04 0.26 -0.25 -0.04 1.49 1.50 2dl6A11 ILE 23 HG13 0.06 -0.06 -0.30 -0.04 1.21 0.87 2dl6A11 ILE 23 HG23 0.07 0.03 0.10 -0.04 0.93 1.09 2dl6A11 ILE 23 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.81 2dl6A11 ASN 24 H 0.14 0.64 0.24 -0.55 8.53 9.00 2dl6A11 ASN 24 HA -0.50 0.14 0.49 -0.75 4.76 4.13 2dl6A11 ASN 24 HB2 -0.64 0.19 0.23 -0.04 2.88 2.62 2dl6A11 ASN 24 HB3 -0.22 -0.50 0.17 -0.04 2.79 2.20 2dl6A11 ASN 24 HD21 -1.76 0.01 -0.14 -0.04 7.03 5.11 2dl6A11 ASN 24 HD22 -0.59 0.00 -0.01 -0.04 7.74 7.10 2dl6A11 LYS 25 H -0.21 0.27 0.32 -0.55 8.42 8.24 2dl6A11 LYS 25 HA -0.04 0.25 0.86 -0.75 4.32 4.63 2dl6A11 LYS 25 HB2 -0.06 0.01 0.08 -0.04 1.87 1.87 2dl6A11 LYS 25 HB3 -0.03 0.00 0.04 -0.04 1.79 1.77 2dl6A11 LYS 25 HG2 -0.01 0.09 -0.23 -0.04 1.46 1.28 2dl6A11 LYS 25 HG3 -0.02 0.10 -0.14 -0.04 1.46 1.35 2dl6A11 LYS 25 HD2 0.02 0.04 -0.09 -0.04 1.69 1.62 2dl6A11 LYS 25 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2dl6A11 LYS 25 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dl6A11 LYS 25 HE3 0.02 0.01 -0.05 -0.04 2.99 2.94 2dl6A11 VAL 26 H -0.14 -0.00 0.19 -0.55 8.24 7.74 2dl6A11 VAL 26 HA -0.05 0.16 0.49 -0.75 4.13 3.97 2dl6A11 VAL 26 HB -0.10 -0.13 0.18 -0.04 2.12 2.02 2dl6A11 VAL 26 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 2dl6A11 VAL 26 HG23 -0.07 0.02 0.09 -0.04 0.95 0.95 2dl6A11 ASP 27 H -0.10 -0.09 -0.00 -0.55 8.40 7.65 2dl6A11 ASP 27 HA -0.03 0.25 0.75 -0.75 4.63 4.85 2dl6A11 ASP 27 HB2 -0.04 -0.02 0.04 -0.04 2.71 2.65 2dl6A11 ASP 27 HB3 -0.03 -0.10 -0.02 -0.04 2.70 2.51 2dl6A11 GLY 28 H -0.08 -0.20 -0.15 -0.55 8.43 7.46 2dl6A11 GLY 28 HA2 -0.02 0.35 0.09 -0.51 4.01 3.91 2dl6A11 GLY 28 HA3 -0.01 0.24 0.71 -0.51 4.01 4.43 2dl6A11 THR 29 H -0.02 -0.11 0.10 -0.55 8.28 7.70 2dl6A11 THR 29 HA 0.05 0.21 0.80 -0.75 4.39 4.69 2dl6A11 THR 29 HB 0.12 -0.08 0.09 -0.04 4.32 4.41 2dl6A11 THR 29 HG23 0.11 0.01 -0.18 -0.04 1.22 1.11 2dl6A11 LEU 30 H 0.06 0.19 0.18 -0.55 8.37 8.25 2dl6A11 LEU 30 HA 0.12 0.26 0.98 -0.75 4.35 4.95 2dl6A11 LEU 30 HB2 0.04 0.01 0.03 -0.04 1.64 1.69 2dl6A11 LEU 30 HB3 0.03 -0.02 0.15 -0.04 1.64 1.75 2dl6A11 LEU 30 HG -0.00 0.10 -0.28 -0.04 1.64 1.42 2dl6A11 LEU 30 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 2dl6A11 LEU 30 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.80 2dl6A11 LEU 31 H 0.06 0.70 0.41 -0.55 8.37 8.99 2dl6A11 LEU 31 HA -0.03 0.10 0.68 -0.75 4.35 4.35 2dl6A11 LEU 31 HB2 -0.22 -0.06 0.19 -0.04 1.64 1.51 2dl6A11 LEU 31 HB3 -0.21 0.00 -0.11 -0.04 1.64 1.28 2dl6A11 LEU 31 HG 0.05 0.01 -0.06 -0.04 1.64 1.60 2dl6A11 LEU 31 HD13 -0.89 0.02 -0.04 -0.04 0.93 -0.02 2dl6A11 LEU 31 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 2dl6A11 VAL 32 H -0.08 0.23 0.20 -0.55 8.24 8.03 2dl6A11 VAL 32 HA -0.13 0.14 0.50 -0.75 4.13 3.89 2dl6A11 VAL 32 HB -0.07 -0.06 0.10 -0.04 2.12 2.05 2dl6A11 VAL 32 HG13 -0.06 0.02 -0.26 -0.04 0.97 0.64 2dl6A11 VAL 32 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 2dl6A11 GLY 33 H -0.09 0.16 0.11 -0.55 8.43 8.06 2dl6A11 GLY 33 HA2 -0.07 0.08 0.34 -0.51 4.01 3.85 2dl6A11 GLY 33 HA3 -0.06 0.01 0.49 -0.51 4.01 3.93 2dl6A11 GLU 34 H -0.06 0.10 0.24 -0.55 8.60 8.33 2dl6A11 GLU 34 HA -0.09 0.17 0.50 -0.75 4.29 4.12 2dl6A11 GLU 34 HB2 -0.05 0.05 0.06 -0.04 2.09 2.10 2dl6A11 GLU 34 HB3 -0.05 -0.03 0.12 -0.04 1.99 1.99 2dl6A11 GLU 34 HG2 -0.05 0.09 -0.13 -0.04 2.34 2.20 2dl6A11 GLU 34 HG3 -0.04 0.02 -0.00 -0.04 2.34 2.28 2dl6A11 ASP 35 H -0.08 0.07 0.02 -0.55 8.40 7.87 2dl6A11 ASP 35 HA -0.08 0.02 0.32 -0.75 4.63 4.13 2dl6A11 ASP 35 HB2 -0.09 -0.00 0.16 -0.04 2.71 2.74 2dl6A11 ASP 35 HB3 -0.08 -0.01 0.04 -0.04 2.70 2.61 2dl6A11 ALA 36 H -0.18 0.05 -0.71 -0.55 8.40 7.02 2dl6A11 ALA 36 HA -0.45 0.04 0.38 -0.75 4.34 3.55 2dl6A11 ALA 36 HB3 -0.28 -0.04 -0.27 -0.04 1.41 0.78 2dl6A11 PRO 37 HA -0.43 0.09 0.38 -0.51 4.44 3.97 2dl6A11 PRO 37 HB2 -0.63 0.03 -0.15 -0.04 2.28 1.49 2dl6A11 PRO 37 HB3 -1.54 0.02 0.05 -0.04 2.02 0.51 2dl6A11 PRO 37 HG2 -0.88 0.03 -0.07 -0.04 2.03 1.06 2dl6A11 PRO 37 HG3 -3.01 0.02 -0.01 -0.04 2.03 -1.02 2dl6A11 PRO 37 HD2 -0.80 0.19 0.19 -0.04 3.68 3.23 2dl6A11 PRO 37 HD3 -1.26 0.15 0.18 -0.04 3.65 2.68 2dl6A11 ARG 38 H -0.20 0.05 0.09 -0.55 8.46 7.85 2dl6A11 ARG 38 HA -0.14 0.34 0.73 -0.75 4.34 4.51 2dl6A11 ARG 38 HB2 -0.06 -0.26 0.12 -0.04 1.90 1.65 2dl6A11 ARG 38 HB3 -0.06 0.34 0.10 -0.04 1.80 2.14 2dl6A11 ARG 38 HG2 -0.12 -0.00 -0.05 -0.04 1.67 1.46 2dl6A11 ARG 38 HG3 -0.06 -0.09 0.02 -0.04 1.67 1.50 2dl6A11 ARG 38 HD2 -0.06 0.09 0.07 -0.04 3.22 3.28 2dl6A11 ARG 38 HD3 -0.09 0.06 -0.13 -0.04 3.22 3.02 2dl6A11 ARG 39 H -0.08 0.66 0.14 -0.55 8.46 8.63 2dl6A11 ARG 39 HA -0.04 0.03 0.24 -0.75 4.34 3.81 2dl6A11 ARG 39 HB2 -0.02 0.19 -0.02 -0.04 1.90 2.00 2dl6A11 ARG 39 HB3 -0.01 -0.07 -0.11 -0.04 1.80 1.57 2dl6A11 ARG 39 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.53 2dl6A11 ARG 39 HG3 0.01 -0.06 -0.10 -0.04 1.67 1.48 2dl6A11 ARG 39 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2dl6A11 ARG 39 HD3 0.04 0.06 -0.03 -0.04 3.22 3.25 2dl6A11 ALA 40 H -0.03 0.25 -0.31 -0.55 8.40 7.77 2dl6A11 ALA 40 HA 0.00 0.07 0.41 -0.75 4.34 4.07 2dl6A11 ALA 40 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 2dl6A11 GLU 41 H -0.01 0.19 -0.13 -0.55 8.60 8.10 2dl6A11 GLU 41 HA 0.06 0.05 0.59 -0.75 4.29 4.24 2dl6A11 GLU 41 HB2 0.11 -0.03 0.17 -0.04 2.09 2.30 2dl6A11 GLU 41 HB3 0.04 0.01 0.09 -0.04 1.99 2.08 2dl6A11 GLU 41 HG2 -0.05 0.25 0.11 -0.04 2.34 2.61 2dl6A11 GLU 41 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 2dl6A11 LEU 42 H 0.03 0.40 -1.05 -0.55 8.37 7.20 2dl6A11 LEU 42 HA 0.09 0.03 0.31 -0.75 4.35 4.03 2dl6A11 LEU 42 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 2dl6A11 LEU 42 HB3 0.04 0.06 0.06 -0.04 1.64 1.77 2dl6A11 LEU 42 HG 0.10 -0.05 -0.10 -0.04 1.64 1.54 2dl6A11 LEU 42 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2dl6A11 LEU 42 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 2dl6A11 GLU 43 H 0.08 0.28 -0.16 -0.55 8.60 8.25 2dl6A11 GLU 43 HA 0.09 0.14 0.47 -0.75 4.29 4.24 2dl6A11 GLU 43 HB2 0.05 0.03 -0.00 -0.04 2.09 2.12 2dl6A11 GLU 43 HB3 0.05 0.05 0.09 -0.04 1.99 2.13 2dl6A11 GLU 43 HG2 0.05 0.15 0.19 -0.04 2.34 2.69 2dl6A11 GLU 43 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 2dl6A11 MET 44 H 0.10 0.12 -0.10 -0.55 8.47 8.04 2dl6A11 MET 44 HA 0.05 0.10 0.41 -0.75 4.52 4.33 2dl6A11 MET 44 HB2 0.07 0.02 0.06 -0.04 2.15 2.26 2dl6A11 MET 44 HB3 0.06 -0.00 0.10 -0.04 2.03 2.15 2dl6A11 MET 44 HG2 0.09 -0.02 0.06 -0.04 2.63 2.71 2dl6A11 MET 44 HG3 0.15 0.03 0.12 -0.04 2.56 2.81 2dl6A11 MET 44 HE3 0.09 -0.01 -0.02 -0.04 2.10 2.12 2dl6A11 TRP 45 H 0.30 0.37 -0.43 -0.55 7.97 7.66 2dl6A11 TRP 45 HA 0.28 0.05 0.52 -0.75 4.62 4.72 2dl6A11 TRP 45 HB2 0.05 0.10 0.11 -0.04 3.23 3.45 2dl6A11 TRP 45 HB3 0.05 0.02 0.09 -0.04 3.23 3.35 2dl6A11 TRP 45 HD1 -0.09 -0.02 0.01 -0.04 7.22 7.07 2dl6A11 TRP 45 HE1 -0.66 0.02 -0.00 -0.04 10.20 9.51 2dl6A11 TRP 45 HE3 0.05 0.05 -0.29 -0.04 7.59 7.36 2dl6A11 TRP 45 HZ2 -0.52 -0.01 -0.01 -0.04 7.44 6.86 2dl6A11 TRP 45 HZ3 0.03 -0.03 -0.10 -0.04 7.13 7.00 2dl6A11 TRP 45 HH2 -0.83 -0.09 -0.03 -0.04 7.19 6.19 2dl6A11 LEU 46 H 0.37 0.53 -0.16 -0.55 8.37 8.56 2dl6A11 LEU 46 HA 0.17 0.02 0.10 -0.75 4.35 3.88 2dl6A11 LEU 46 HB2 0.18 0.20 0.20 -0.04 1.64 2.17 2dl6A11 LEU 46 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 2dl6A11 LEU 46 HG 0.39 0.01 0.03 -0.04 1.64 2.02 2dl6A11 LEU 46 HD13 0.14 -0.02 -0.04 -0.04 0.93 0.96 2dl6A11 LEU 46 HD23 0.29 -0.03 -0.05 -0.04 0.89 1.07 2dl6A11 GLN 47 H 0.02 0.14 -0.92 -0.55 8.47 7.17 2dl6A11 GLN 47 HA -0.04 0.04 0.38 -0.75 4.36 3.99 2dl6A11 GLN 47 HB2 -0.05 0.28 0.11 -0.04 2.15 2.45 2dl6A11 GLN 47 HB3 -0.07 -0.04 -0.02 -0.04 2.02 1.84 2dl6A11 GLN 47 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.33 2dl6A11 GLN 47 HG3 0.02 0.27 0.05 -0.04 2.39 2.68 2dl6A11 GLN 47 HE21 0.02 -0.00 -0.16 -0.04 6.97 6.79 2dl6A11 GLN 47 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2dl6A11 GLY 48 H -0.34 0.28 -0.05 -0.55 8.43 7.77 2dl6A11 GLY 48 HA2 -0.24 0.17 0.85 -0.51 4.01 4.28 2dl6A11 GLY 48 HA3 -0.45 -0.03 0.33 -0.51 4.01 3.35 2dl6A11 HIS 49 H -0.51 0.38 -0.17 -0.55 8.41 7.55 2dl6A11 HIS 49 HA -0.44 0.12 0.90 -0.75 4.63 4.45 2dl6A11 HIS 49 HB2 -2.78 0.08 -0.08 -0.04 3.26 0.43 2dl6A11 HIS 49 HB3 -2.19 -0.11 0.13 -0.04 3.20 0.99 2dl6A11 HIS 49 HD2 -0.34 -0.00 -0.04 -0.04 6.97 6.55 2dl6A11 HIS 49 HE1 -0.14 -0.03 -0.00 -0.04 7.75 7.54 2dl6A11 PRO 50 HA 0.08 0.06 0.45 -0.51 4.44 4.52 2dl6A11 PRO 50 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 2dl6A11 PRO 50 HB3 0.00 0.22 0.19 -0.04 2.02 2.39 2dl6A11 PRO 50 HG2 -0.06 -0.08 -0.11 -0.04 2.03 1.74 2dl6A11 PRO 50 HG3 -0.07 0.19 0.03 -0.04 2.03 2.15 2dl6A11 PRO 50 HD2 -0.19 0.19 -0.99 -0.04 3.68 2.65 2dl6A11 PRO 50 HD3 -0.19 0.04 -0.92 -0.04 3.65 2.54 2dl6A11 GLU 51 H 0.00 0.06 -0.89 -0.55 8.60 7.23 2dl6A11 GLU 51 HA -0.03 0.11 0.44 -0.75 4.29 4.07 2dl6A11 GLU 51 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.03 2dl6A11 GLU 51 HB3 -0.12 -0.13 0.15 -0.04 1.99 1.86 2dl6A11 GLU 51 HG2 -0.05 -0.00 0.01 -0.04 2.34 2.26 2dl6A11 GLU 51 HG3 -0.05 0.03 -0.06 -0.04 2.34 2.23 2dl6A11 PHE 52 H 0.30 0.22 -0.58 -0.55 8.34 7.73 2dl6A11 PHE 52 HA 0.10 0.04 0.72 -0.75 4.62 4.73 2dl6A11 PHE 52 HB2 0.45 0.18 -0.03 -0.04 3.15 3.72 2dl6A11 PHE 52 HB3 0.23 -0.12 -0.12 -0.04 3.06 3.00 2dl6A11 PHE 52 HD2 0.14 0.01 -0.26 -0.04 7.28 7.13 2dl6A11 PHE 52 HE2 0.11 0.08 -0.00 -0.04 7.38 7.52 2dl6A11 PHE 52 HZ 0.11 -0.01 -0.02 -0.04 7.32 7.35 2dl6A11 ALA 53 H 0.32 0.09 -0.13 -0.55 8.40 8.14 2dl6A11 ALA 53 HA 0.16 0.11 0.68 -0.75 4.34 4.53 2dl6A11 ALA 53 HB3 0.09 0.07 -0.06 -0.04 1.41 1.47 2dl6A11 VAL 54 H 0.12 0.16 0.08 -0.55 8.24 8.05 2dl6A11 VAL 54 HA 0.06 0.13 0.50 -0.75 4.13 4.06 2dl6A11 VAL 54 HB 0.10 -0.03 0.09 -0.04 2.12 2.23 2dl6A11 VAL 54 HG13 0.13 0.01 -0.06 -0.04 0.97 1.01 2dl6A11 VAL 54 HG23 0.07 0.01 0.02 -0.04 0.95 1.01 2dl6A11 ASP 55 H 0.04 0.31 0.24 -0.55 8.40 8.44 2dl6A11 ASP 55 HA 0.08 0.14 0.45 -0.75 4.63 4.54 2dl6A11 ASP 55 HB2 0.04 0.04 0.03 -0.04 2.71 2.78 2dl6A11 ASP 55 HB3 0.09 -0.03 0.09 -0.04 2.70 2.81 2dl6A11 PRO 56 HA 0.08 0.14 0.47 -0.51 4.44 4.63 2dl6A11 PRO 56 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 2dl6A11 PRO 56 HB3 0.05 0.10 0.13 -0.04 2.02 2.27 2dl6A11 PRO 56 HG2 0.05 -0.07 0.16 -0.04 2.03 2.13 2dl6A11 PRO 56 HG3 0.05 0.12 0.11 -0.04 2.03 2.26 2dl6A11 PRO 56 HD2 0.07 0.04 0.26 -0.04 3.68 4.01 2dl6A11 PRO 56 HD3 0.07 0.31 0.23 -0.04 3.65 4.21 2dl6A11 ARG 57 H 0.08 0.19 0.00 -0.55 8.46 8.19 2dl6A11 ARG 57 HA 0.06 0.07 0.35 -0.75 4.34 4.07 2dl6A11 ARG 57 HB2 0.08 -0.02 0.03 -0.04 1.90 1.96 2dl6A11 ARG 57 HB3 0.06 0.06 -0.00 -0.04 1.80 1.87 2dl6A11 ARG 57 HG2 0.04 0.05 0.04 -0.04 1.67 1.75 2dl6A11 ARG 57 HG3 0.05 -0.05 0.08 -0.04 1.67 1.72 2dl6A11 ARG 57 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 2dl6A11 ARG 57 HD3 0.04 0.03 0.01 -0.04 3.22 3.25 2dl6A11 PHE 58 H 0.22 0.06 -0.52 -0.55 8.34 7.55 2dl6A11 PHE 58 HA 0.06 0.05 0.37 -0.75 4.62 4.35 2dl6A11 PHE 58 HB2 0.02 -0.06 0.06 -0.04 3.15 3.12 2dl6A11 PHE 58 HB3 0.03 0.20 0.04 -0.04 3.06 3.29 2dl6A11 PHE 58 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 2dl6A11 PHE 58 HE2 0.04 -0.01 0.02 -0.04 7.38 7.39 2dl6A11 PHE 58 HZ 0.05 0.07 0.06 -0.04 7.32 7.45 2dl6A11 LEU 59 H 0.14 0.25 -0.32 -0.55 8.37 7.88 2dl6A11 LEU 59 HA -0.14 0.06 0.46 -0.75 4.35 3.97 2dl6A11 LEU 59 HB2 0.04 0.05 0.23 -0.04 1.64 1.93 2dl6A11 LEU 59 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 2dl6A11 LEU 59 HG 0.17 0.22 0.11 -0.04 1.64 2.10 2dl6A11 LEU 59 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 2dl6A11 LEU 59 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.96 2dl6A11 ALA 60 H 0.02 0.48 0.05 -0.55 8.40 8.40 2dl6A11 ALA 60 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 2dl6A11 ALA 60 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 2dl6A11 TYR 61 H 0.07 0.38 -0.47 -0.55 8.29 7.72 2dl6A11 TYR 61 HA -0.05 -0.04 0.30 -0.75 4.56 4.02 2dl6A11 TYR 61 HB2 -0.07 -0.05 0.10 -0.04 3.06 3.00 2dl6A11 TYR 61 HB3 -0.24 0.36 0.12 -0.04 2.98 3.18 2dl6A11 TYR 61 HD2 -0.20 0.03 0.03 -0.04 7.15 6.97 2dl6A11 TYR 61 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.74 2dl6A11 MET 62 H -0.29 0.39 -0.11 -0.55 8.47 7.90 2dl6A11 MET 62 HA -0.68 0.02 0.38 -0.75 4.52 3.49 2dl6A11 MET 62 HB2 -0.20 0.05 0.15 -0.04 2.15 2.10 2dl6A11 MET 62 HB3 -0.22 0.05 -0.06 -0.04 2.03 1.76 2dl6A11 MET 62 HG2 -0.37 0.09 0.15 -0.04 2.63 2.46 2dl6A11 MET 62 HG3 -0.20 -0.09 0.04 -0.04 2.56 2.26 2dl6A11 MET 62 HE3 -0.00 0.03 0.03 -0.04 2.10 2.11 2dl6A11 GLU 63 H -0.14 0.27 -0.10 -0.55 8.60 8.09 2dl6A11 GLU 63 HA -0.08 -0.03 0.37 -0.75 4.29 3.79 2dl6A11 GLU 63 HB2 -0.05 -0.07 0.12 -0.04 2.09 2.05 2dl6A11 GLU 63 HB3 -0.04 0.20 0.15 -0.04 1.99 2.26 2dl6A11 GLU 63 HG2 -0.03 0.01 -0.18 -0.04 2.34 2.10 2dl6A11 GLU 63 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 2dl6A11 ASP 64 H -0.09 0.51 -0.37 -0.55 8.40 7.90 2dl6A11 ASP 64 HA -0.03 -0.05 0.40 -0.75 4.63 4.20 2dl6A11 ASP 64 HB2 0.01 -0.07 0.08 -0.04 2.71 2.68 2dl6A11 ASP 64 HB3 -0.01 0.16 0.12 -0.04 2.70 2.93 2dl6A11 ARG 65 H -0.20 0.50 -0.01 -0.55 8.46 8.20 2dl6A11 ARG 65 HA -0.04 -0.03 0.53 -0.75 4.34 4.05 2dl6A11 ARG 65 HB2 -0.31 -0.07 0.12 -0.04 1.90 1.60 2dl6A11 ARG 65 HB3 -0.21 0.14 0.14 -0.04 1.80 1.84 2dl6A11 ARG 65 HG2 -0.05 0.05 -0.07 -0.04 1.67 1.55 2dl6A11 ARG 65 HG3 -0.03 -0.09 0.03 -0.04 1.67 1.54 2dl6A11 ARG 65 HD2 -0.09 -0.06 -0.03 -0.04 3.22 2.99 2dl6A11 ARG 65 HD3 -0.13 0.13 -0.04 -0.04 3.22 3.14 2dl6A11 ARG 66 H -0.12 0.61 0.05 -0.55 8.46 8.45 2dl6A11 ARG 66 HA -0.02 0.06 0.38 -0.75 4.34 4.00 2dl6A11 ARG 66 HB2 -0.09 0.08 0.09 -0.04 1.90 1.94 2dl6A11 ARG 66 HB3 -0.06 -0.06 0.16 -0.04 1.80 1.80 2dl6A11 ARG 66 HG2 -0.02 -0.00 -0.14 -0.04 1.67 1.47 2dl6A11 ARG 66 HG3 -0.07 -0.03 0.11 -0.04 1.67 1.63 2dl6A11 ARG 66 HD2 -0.09 0.02 0.01 -0.04 3.22 3.11 2dl6A11 ARG 66 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 2dl6A11 LYS 67 H -0.03 0.46 -0.05 -0.55 8.42 8.24 2dl6A11 LYS 67 HA -0.01 -0.07 0.35 -0.75 4.32 3.84 2dl6A11 LYS 67 HB2 -0.01 -0.11 0.07 -0.04 1.87 1.77 2dl6A11 LYS 67 HB3 -0.02 -0.00 0.13 -0.04 1.79 1.86 2dl6A11 LYS 67 HG2 -0.01 -0.12 0.03 -0.04 1.46 1.32 2dl6A11 LYS 67 HG3 -0.02 0.22 -0.02 -0.04 1.46 1.60 2dl6A11 LYS 67 HD2 -0.00 0.00 -0.10 -0.04 1.69 1.54 2dl6A11 LYS 67 HD3 -0.01 -0.01 -0.58 -0.04 1.68 1.04 2dl6A11 LYS 67 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 2dl6A11 LYS 67 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2dl6A11 GLN 68 H 0.00 0.16 -0.73 -0.55 8.47 7.36 2dl6A11 GLN 68 HA 0.01 -0.10 0.39 -0.75 4.36 3.90 2dl6A11 GLN 68 HB2 0.02 0.14 0.24 -0.04 2.15 2.51 2dl6A11 GLN 68 HB3 0.07 0.04 0.01 -0.04 2.02 2.10 2dl6A11 GLN 68 HG2 0.03 -0.16 0.16 -0.04 2.40 2.39 2dl6A11 GLN 68 HG3 0.02 -0.05 0.08 -0.04 2.39 2.41 2dl6A11 GLN 68 HE21 0.03 -0.03 0.02 -0.04 6.97 6.95 2dl6A11 GLN 68 HE22 0.04 -0.06 0.00 -0.04 7.69 7.63 2dl6A11 LYS 69 H 0.01 0.11 0.18 -0.55 8.42 8.17 2dl6A11 LYS 69 HA -0.00 0.18 0.92 -0.75 4.32 4.67 2dl6A11 LYS 69 HB2 -0.11 -0.05 0.05 -0.04 1.87 1.71 2dl6A11 LYS 69 HB3 -0.30 -0.01 -0.13 -0.04 1.79 1.32 2dl6A11 LYS 69 HG2 -0.24 -0.09 0.00 -0.04 1.46 1.09 2dl6A11 LYS 69 HG3 -0.29 0.04 0.08 -0.04 1.46 1.25 2dl6A11 LYS 69 HD2 -0.04 0.45 -0.46 -0.04 1.69 1.60 2dl6A11 LYS 69 HD3 -0.08 -0.13 -0.07 -0.04 1.68 1.37 2dl6A11 LYS 69 HE2 -0.11 -0.13 0.01 -0.04 2.99 2.72 2dl6A11 LYS 69 HE3 -0.06 0.03 0.00 -0.04 2.99 2.92 2dl6A11 TRP 70 H -0.02 0.14 0.15 -0.55 7.97 7.69 2dl6A11 TRP 70 HA -0.01 0.15 0.71 -0.75 4.62 4.72 2dl6A11 TRP 70 HB2 -0.01 0.00 0.04 -0.04 3.23 3.22 2dl6A11 TRP 70 HB3 -0.01 0.05 0.06 -0.04 3.23 3.29 2dl6A11 TRP 70 HD1 -0.00 0.01 -0.08 -0.04 7.22 7.11 2dl6A11 TRP 70 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.16 2dl6A11 TRP 70 HE3 -0.02 0.06 0.07 -0.04 7.59 7.66 2dl6A11 TRP 70 HZ2 -0.01 -0.03 0.02 -0.04 7.44 7.39 2dl6A11 TRP 70 HZ3 -0.03 0.15 0.06 -0.04 7.13 7.27 2dl6A11 TRP 70 HH2 -0.02 -0.02 0.03 -0.04 7.19 7.15 2dl6A11 GLN 71 H -1.84 0.09 0.16 -0.55 8.47 6.32 2dl6A11 GLN 71 HA -0.15 0.22 0.93 -0.75 4.36 4.60 2dl6A11 GLN 71 HB2 0.16 -0.00 -0.06 -0.04 2.15 2.21 2dl6A11 GLN 71 HB3 -0.28 -0.01 -0.02 -0.04 2.02 1.67 2dl6A11 GLN 71 HG2 0.04 -0.01 -0.00 -0.04 2.40 2.39 2dl6A11 GLN 71 HG3 -0.08 0.07 0.08 -0.04 2.39 2.43 2dl6A11 GLN 71 HE21 0.05 0.00 0.02 -0.04 6.97 7.01 2dl6A11 GLN 71 HE22 0.09 -0.01 0.00 -0.04 7.69 7.73 2dl6A11 ARG 72 H -0.14 0.18 0.15 -0.55 8.46 8.09 2dl6A11 ARG 72 HA -0.23 0.21 0.93 -0.75 4.34 4.49 2dl6A11 ARG 72 HB2 -0.09 -0.02 0.03 -0.04 1.90 1.78 2dl6A11 ARG 72 HB3 -0.09 0.02 -0.07 -0.04 1.80 1.61 2dl6A11 ARG 72 HG2 -0.17 0.04 -0.35 -0.04 1.67 1.14 2dl6A11 ARG 72 HG3 -0.09 0.01 -0.08 -0.04 1.67 1.46 2dl6A11 ARG 72 HD2 -0.14 -0.03 0.06 -0.04 3.22 3.07 2dl6A11 ARG 72 HD3 -0.12 0.05 -0.04 -0.04 3.22 3.06 2dl6A11 CYS 73 H -0.12 0.20 0.13 -0.55 8.50 8.16 2dl6A11 CYS 73 HA -0.05 0.14 0.86 -0.75 4.58 4.78 2dl6A11 CYS 73 HB2 -0.08 0.03 0.05 -0.04 2.97 2.93 2dl6A11 CYS 73 HB3 -0.06 0.00 0.12 -0.04 2.97 3.00 2dl6A11 LYS 74 H -0.03 0.26 0.21 -0.55 8.42 8.30 2dl6A11 LYS 74 HA -0.03 0.19 0.70 -0.75 4.32 4.43 2dl6A11 LYS 74 HB2 -0.04 0.10 -0.30 -0.04 1.87 1.59 2dl6A11 LYS 74 HB3 -0.02 -0.06 -0.04 -0.04 1.79 1.63 2dl6A11 LYS 74 HG2 -0.02 0.05 0.01 -0.04 1.46 1.45 2dl6A11 LYS 74 HG3 -0.02 -0.17 0.12 -0.04 1.46 1.35 2dl6A11 LYS 74 HD2 -0.03 0.06 0.19 -0.04 1.69 1.87 2dl6A11 LYS 74 HD3 -0.03 0.05 0.03 -0.04 1.68 1.70 2dl6A11 LYS 74 HE2 -0.02 0.04 0.04 -0.04 2.99 3.02 2dl6A11 LYS 74 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2dl6A11 LYS 75 H -0.02 0.19 0.13 -0.55 8.42 8.17 2dl6A11 LYS 75 HA -0.01 0.06 0.33 -0.75 4.32 3.95 2dl6A11 LYS 75 HB2 -0.01 0.10 0.01 -0.04 1.87 1.93 2dl6A11 LYS 75 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 2dl6A11 LYS 75 HG2 -0.01 -0.20 0.11 -0.04 1.46 1.31 2dl6A11 LYS 75 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.47 2dl6A11 LYS 75 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2dl6A11 LYS 75 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2dl6A11 LYS 75 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dl6A11 LYS 75 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 2dl6A11 ASN 76 H -0.01 -0.03 -0.29 -0.55 8.53 7.65 2dl6A11 ASN 76 HA -0.01 0.06 0.32 -0.75 4.76 4.38 2dl6A11 ASN 76 HB2 -0.01 -0.05 0.01 -0.04 2.88 2.78 2dl6A11 ASN 76 HB3 -0.01 0.04 0.02 -0.04 2.79 2.80 2dl6A11 ASN 76 HD21 -0.01 0.05 0.02 -0.04 7.03 7.06 2dl6A11 ASN 76 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2dl6A11 ASN 77 H -0.01 0.09 -0.20 -0.55 8.53 7.85 2dl6A11 ASN 77 HA -0.00 0.00 0.43 -0.75 4.76 4.44 2dl6A11 ASN 77 HB2 -0.02 -0.05 0.20 -0.04 2.88 2.97 2dl6A11 ASN 77 HB3 -0.01 -0.07 0.21 -0.04 2.79 2.88 2dl6A11 ASN 77 HD21 -0.01 0.10 0.10 -0.04 7.03 7.17 2dl6A11 ASN 77 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 2dl6A11 SER 78 H -0.01 0.17 -0.04 -0.55 8.46 8.03 2dl6A11 SER 78 HA 0.00 -0.03 0.37 -0.75 4.49 4.08 2dl6A11 SER 78 HB2 -0.01 -0.08 0.02 -0.04 3.95 3.84 2dl6A11 SER 78 HB3 -0.01 0.02 0.00 -0.04 3.93 3.91 2dl6A11 GLY 79 H 0.00 0.03 -0.05 -0.55 8.43 7.86 2dl6A11 GLY 79 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 2dl6A11 GLY 79 HA3 0.00 0.14 0.41 -0.51 4.01 4.05 2dl6A11 PRO 80 HA 0.00 0.07 0.45 -0.51 4.44 4.44 2dl6A11 PRO 80 HB2 0.00 0.00 0.16 -0.04 2.28 2.41 2dl6A11 PRO 80 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2dl6A11 PRO 80 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 2dl6A11 PRO 80 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 2dl6A11 PRO 80 HD2 0.00 0.19 0.11 -0.04 3.68 3.94 2dl6A11 PRO 80 HD3 0.00 0.13 0.15 -0.04 3.65 3.90 2dl6A11 SER 81 H 0.00 0.45 0.33 -0.55 8.46 8.69 2dl6A11 SER 81 HA 0.00 0.10 0.68 -0.75 4.49 4.52 2dl6A11 SER 81 HB2 0.00 0.04 -0.12 -0.04 3.95 3.83 2dl6A11 SER 81 HB3 0.00 -0.08 -0.03 -0.04 3.93 3.78 2dl6A11 SER 82 H 0.00 0.16 0.11 -0.55 8.46 8.19 2dl6A11 SER 82 HA 0.00 0.05 0.35 -0.75 4.49 4.14 2dl6A11 SER 82 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 2dl6A11 SER 82 HB3 0.00 -0.04 0.12 -0.04 3.93 3.97 2dl6A11 GLY 83 H 0.00 0.05 -0.34 -0.55 8.43 7.60 2dl6A11 GLY 83 HA2 0.00 0.28 0.73 -0.51 4.01 4.51 2dl6A11 GLY 83 HA3 0.00 0.00 0.11 -0.51 4.01 3.62