============================================================================= 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 11.203 -3.985 -21.051 -99.200 -91.000 TRP 45 1.040 -6.529 -6.450 -9.004 -99.200 -91.000 TRP6 45 1.020 -7.119 -7.226 -11.152 -99.200 -91.000 HIS 49 0.900 -7.651 -9.242 -7.233 -99.200 -91.000 PHE 52 1.000 -11.208 -8.933 -14.632 -99.200 -91.000 PHE 58 1.000 -2.345 0.408 -21.342 -99.200 -91.000 TYR 61 0.840 0.906 4.945 -24.968 -99.200 -91.000 TRP 70 1.040 14.645 4.382 -31.343 -99.200 -91.000 TRP6 70 1.020 14.991 2.144 -30.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl6A10 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 2dl6A10 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 2dl6A10 SER 2 H 0.00 0.22 0.06 -0.55 8.46 8.20 2dl6A10 SER 2 HA 0.00 0.08 0.91 -0.75 4.49 4.73 2dl6A10 SER 2 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 2dl6A10 SER 2 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 2dl6A10 SER 3 H 0.00 0.09 0.14 -0.55 8.46 8.14 2dl6A10 SER 3 HA 0.00 0.21 0.66 -0.75 4.49 4.60 2dl6A10 SER 3 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 2dl6A10 SER 3 HB3 0.00 -0.11 0.04 -0.04 3.93 3.82 2dl6A10 GLY 4 H 0.00 -0.04 0.07 -0.55 8.43 7.92 2dl6A10 GLY 4 HA2 0.01 -0.01 0.33 -0.51 4.01 3.82 2dl6A10 GLY 4 HA3 0.01 0.15 0.44 -0.51 4.01 4.09 2dl6A10 SER 5 H 0.01 0.01 0.08 -0.55 8.46 8.02 2dl6A10 SER 5 HA 0.01 0.14 0.50 -0.75 4.49 4.39 2dl6A10 SER 5 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 2dl6A10 SER 5 HB3 0.02 0.07 -0.06 -0.04 3.93 3.92 2dl6A10 SER 6 H 0.02 0.18 0.14 -0.55 8.46 8.25 2dl6A10 SER 6 HA 0.02 0.11 0.71 -0.75 4.49 4.57 2dl6A10 SER 6 HB2 0.03 -0.00 0.16 -0.04 3.95 4.10 2dl6A10 SER 6 HB3 0.03 0.00 -0.04 -0.04 3.93 3.88 2dl6A10 GLY 7 H 0.02 0.21 0.11 -0.55 8.43 8.22 2dl6A10 GLY 7 HA2 0.03 0.11 0.74 -0.51 4.01 4.38 2dl6A10 GLY 7 HA3 0.02 0.03 0.25 -0.51 4.01 3.80 2dl6A10 GLU 8 H 0.03 0.16 0.11 -0.55 8.60 8.35 2dl6A10 GLU 8 HA 0.02 0.04 0.37 -0.75 4.29 3.98 2dl6A10 GLU 8 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 2dl6A10 GLU 8 HB3 0.04 0.14 0.01 -0.04 1.99 2.13 2dl6A10 GLU 8 HG2 0.05 -0.00 0.01 -0.04 2.34 2.36 2dl6A10 GLU 8 HG3 0.04 0.02 0.09 -0.04 2.34 2.45 2dl6A10 PRO 9 HA 0.00 0.07 0.43 -0.51 4.44 4.44 2dl6A10 PRO 9 HB2 -0.02 0.00 0.01 -0.04 2.28 2.23 2dl6A10 PRO 9 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2dl6A10 PRO 9 HG2 -0.02 -0.09 0.16 -0.04 2.03 2.04 2dl6A10 PRO 9 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 2dl6A10 PRO 9 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 2dl6A10 PRO 9 HD3 0.01 0.29 0.28 -0.04 3.65 4.19 2dl6A10 ASN 10 H -0.04 0.10 0.03 -0.55 8.53 8.08 2dl6A10 ASN 10 HA -0.17 0.19 0.88 -0.75 4.76 4.90 2dl6A10 ASN 10 HB2 -0.15 0.01 0.01 -0.04 2.88 2.71 2dl6A10 ASN 10 HB3 -0.11 -0.05 0.05 -0.04 2.79 2.64 2dl6A10 ASN 10 HD21 -0.48 -0.02 0.09 -0.04 7.03 6.59 2dl6A10 ASN 10 HD22 -0.51 0.05 0.05 -0.04 7.74 7.29 2dl6A10 HIS 11 H -0.73 0.10 0.12 -0.55 8.41 7.36 2dl6A10 HIS 11 HA 0.01 0.16 0.66 -0.75 4.63 4.70 2dl6A10 HIS 11 HB2 0.00 0.05 0.04 -0.04 3.26 3.32 2dl6A10 HIS 11 HB3 0.01 0.04 0.03 -0.04 3.20 3.23 2dl6A10 HIS 11 HD2 -0.03 -0.01 -0.25 -0.04 6.97 6.64 2dl6A10 HIS 11 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2dl6A10 LEU 12 H 0.13 0.17 0.16 -0.55 8.37 8.28 2dl6A10 LEU 12 HA 0.03 0.20 0.91 -0.75 4.35 4.74 2dl6A10 LEU 12 HB2 0.08 -0.00 -0.00 -0.04 1.64 1.67 2dl6A10 LEU 12 HB3 0.07 0.05 -0.09 -0.04 1.64 1.62 2dl6A10 LEU 12 HG 0.09 -0.03 0.07 -0.04 1.64 1.73 2dl6A10 LEU 12 HD13 0.11 -0.00 -0.34 -0.04 0.93 0.66 2dl6A10 LEU 12 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 2dl6A10 ASP 13 H 0.02 0.22 0.09 -0.55 8.40 8.17 2dl6A10 ASP 13 HA 0.03 0.16 0.94 -0.75 4.63 5.01 2dl6A10 ASP 13 HB2 0.03 0.01 -0.13 -0.04 2.71 2.58 2dl6A10 ASP 13 HB3 -0.00 0.01 0.12 -0.04 2.70 2.79 2dl6A10 VAL 14 H 0.05 0.21 0.08 -0.55 8.24 8.03 2dl6A10 VAL 14 HA 0.06 0.21 0.86 -0.75 4.13 4.51 2dl6A10 VAL 14 HB 0.10 -0.05 0.10 -0.04 2.12 2.22 2dl6A10 VAL 14 HG13 0.21 0.00 -0.21 -0.04 0.97 0.93 2dl6A10 VAL 14 HG23 0.07 0.02 -0.17 -0.04 0.95 0.83 2dl6A10 ASP 15 H 0.05 0.17 0.14 -0.55 8.40 8.22 2dl6A10 ASP 15 HA 0.01 0.18 0.81 -0.75 4.63 4.88 2dl6A10 ASP 15 HB2 0.02 0.10 0.07 -0.04 2.71 2.86 2dl6A10 ASP 15 HB3 0.02 -0.05 0.16 -0.04 2.70 2.78 2dl6A10 LEU 16 H 0.01 0.22 0.16 -0.55 8.37 8.21 2dl6A10 LEU 16 HA -0.00 -0.03 0.32 -0.75 4.35 3.88 2dl6A10 LEU 16 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.69 2dl6A10 LEU 16 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 2dl6A10 LEU 16 HG 0.00 0.00 0.16 -0.04 1.64 1.76 2dl6A10 LEU 16 HD13 0.00 0.02 0.04 -0.04 0.93 0.96 2dl6A10 LEU 16 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2dl6A10 GLU 17 H -0.01 0.03 -0.24 -0.55 8.60 7.84 2dl6A10 GLU 17 HA -0.02 0.04 0.35 -0.75 4.29 3.90 2dl6A10 GLU 17 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.02 2dl6A10 GLU 17 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.93 2dl6A10 GLU 17 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 2dl6A10 GLU 17 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 2dl6A10 THR 18 H -0.00 0.05 -0.28 -0.55 8.28 7.49 2dl6A10 THR 18 HA -0.01 -0.08 0.41 -0.75 4.39 3.95 2dl6A10 THR 18 HB 0.03 0.07 0.16 -0.04 4.32 4.54 2dl6A10 THR 18 HG23 0.07 -0.00 0.03 -0.04 1.22 1.28 2dl6A10 ARG 19 H -0.05 -0.03 0.22 -0.55 8.46 8.05 2dl6A10 ARG 19 HA -0.13 0.21 0.54 -0.75 4.34 4.20 2dl6A10 ARG 19 HB2 -0.11 -0.17 0.05 -0.04 1.90 1.62 2dl6A10 ARG 19 HB3 -0.17 0.10 -0.00 -0.04 1.80 1.69 2dl6A10 ARG 19 HG2 -0.07 -0.06 0.10 -0.04 1.67 1.58 2dl6A10 ARG 19 HG3 -0.09 -0.11 -0.02 -0.04 1.67 1.40 2dl6A10 ARG 19 HD2 -0.15 0.38 -0.04 -0.04 3.22 3.36 2dl6A10 ARG 19 HD3 -0.11 -0.05 -0.10 -0.04 3.22 2.92 2dl6A10 ILE 20 H -0.26 0.49 0.01 -0.55 8.25 7.94 2dl6A10 ILE 20 HA -0.45 0.16 0.87 -0.75 4.18 4.01 2dl6A10 ILE 20 HB -0.27 0.01 -0.04 -0.04 1.89 1.55 2dl6A10 ILE 20 HG12 -0.14 0.02 -0.50 -0.04 1.49 0.83 2dl6A10 ILE 20 HG13 -0.10 -0.06 -0.20 -0.04 1.21 0.82 2dl6A10 ILE 20 HG23 -0.25 0.00 -0.14 -0.04 0.93 0.50 2dl6A10 ILE 20 HD13 -0.11 0.03 -0.16 -0.04 0.88 0.60 2dl6A10 PRO 21 HA -0.22 0.26 0.53 -0.51 4.44 4.50 2dl6A10 PRO 21 HB2 -0.13 -0.05 0.02 -0.04 2.28 2.09 2dl6A10 PRO 21 HB3 -0.15 0.01 0.16 -0.04 2.02 2.00 2dl6A10 PRO 21 HG2 -0.54 -0.05 0.12 -0.04 2.03 1.52 2dl6A10 PRO 21 HG3 -0.26 0.02 0.07 -0.04 2.03 1.83 2dl6A10 PRO 21 HD2 -1.13 0.11 0.20 -0.04 3.68 2.83 2dl6A10 PRO 21 HD3 -0.43 0.14 -0.01 -0.04 3.65 3.32 2dl6A10 VAL 22 H -0.13 0.35 0.34 -0.55 8.24 8.25 2dl6A10 VAL 22 HA 0.02 0.06 0.70 -0.75 4.13 4.15 2dl6A10 VAL 22 HB 0.22 -0.12 -0.23 -0.04 2.12 1.95 2dl6A10 VAL 22 HG13 -0.08 0.06 -0.37 -0.04 0.97 0.53 2dl6A10 VAL 22 HG23 -0.32 -0.00 -0.01 -0.04 0.95 0.58 2dl6A10 ILE 23 H 0.14 0.85 0.22 -0.55 8.25 8.92 2dl6A10 ILE 23 HA 0.19 0.17 0.97 -0.75 4.18 4.75 2dl6A10 ILE 23 HB 0.07 -0.11 -0.02 -0.04 1.89 1.79 2dl6A10 ILE 23 HG12 0.05 0.26 -0.27 -0.04 1.49 1.49 2dl6A10 ILE 23 HG13 0.07 -0.07 -0.31 -0.04 1.21 0.86 2dl6A10 ILE 23 HG23 0.07 0.04 0.09 -0.04 0.93 1.09 2dl6A10 ILE 23 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 2dl6A10 ASN 24 H 0.24 0.65 0.19 -0.55 8.53 9.07 2dl6A10 ASN 24 HA -0.50 0.13 0.50 -0.75 4.76 4.14 2dl6A10 ASN 24 HB2 -0.39 0.22 0.25 -0.04 2.88 2.91 2dl6A10 ASN 24 HB3 -0.19 -0.51 0.15 -0.04 2.79 2.19 2dl6A10 ASN 24 HD21 -2.77 -0.01 -0.12 -0.04 7.03 4.09 2dl6A10 ASN 24 HD22 -0.89 0.01 -0.06 -0.04 7.74 6.75 2dl6A10 LYS 25 H -0.23 0.29 0.32 -0.55 8.42 8.24 2dl6A10 LYS 25 HA -0.04 0.24 0.82 -0.75 4.32 4.59 2dl6A10 LYS 25 HB2 -0.07 0.05 0.12 -0.04 1.87 1.93 2dl6A10 LYS 25 HB3 -0.04 0.02 -0.00 -0.04 1.79 1.73 2dl6A10 LYS 25 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.39 2dl6A10 LYS 25 HG3 -0.01 0.03 -0.15 -0.04 1.46 1.29 2dl6A10 LYS 25 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 2dl6A10 LYS 25 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2dl6A10 LYS 25 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2dl6A10 LYS 25 HE3 0.02 0.08 -0.10 -0.04 2.99 2.96 2dl6A10 VAL 26 H -0.16 0.01 0.17 -0.55 8.24 7.72 2dl6A10 VAL 26 HA -0.06 0.15 0.45 -0.75 4.13 3.92 2dl6A10 VAL 26 HB -0.12 -0.16 0.19 -0.04 2.12 1.99 2dl6A10 VAL 26 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 2dl6A10 VAL 26 HG23 -0.09 0.03 0.09 -0.04 0.95 0.94 2dl6A10 ASP 27 H -0.10 -0.08 -0.02 -0.55 8.40 7.65 2dl6A10 ASP 27 HA -0.03 0.25 0.74 -0.75 4.63 4.85 2dl6A10 ASP 27 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.65 2dl6A10 ASP 27 HB3 -0.02 -0.09 -0.03 -0.04 2.70 2.51 2dl6A10 GLY 28 H -0.07 -0.21 -0.17 -0.55 8.43 7.44 2dl6A10 GLY 28 HA2 -0.01 0.41 0.12 -0.51 4.01 4.02 2dl6A10 GLY 28 HA3 -0.00 0.24 0.74 -0.51 4.01 4.47 2dl6A10 THR 29 H 0.01 -0.11 0.10 -0.55 8.28 7.73 2dl6A10 THR 29 HA 0.06 0.20 0.79 -0.75 4.39 4.68 2dl6A10 THR 29 HB 0.17 -0.07 0.11 -0.04 4.32 4.49 2dl6A10 THR 29 HG23 0.10 0.01 -0.15 -0.04 1.22 1.15 2dl6A10 LEU 30 H 0.06 0.19 0.19 -0.55 8.37 8.26 2dl6A10 LEU 30 HA 0.11 0.24 0.94 -0.75 4.35 4.89 2dl6A10 LEU 30 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 2dl6A10 LEU 30 HB3 0.03 -0.02 0.14 -0.04 1.64 1.75 2dl6A10 LEU 30 HG -0.00 0.07 -0.37 -0.04 1.64 1.30 2dl6A10 LEU 30 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 2dl6A10 LEU 30 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2dl6A10 LEU 31 H 0.01 0.77 0.42 -0.55 8.37 9.03 2dl6A10 LEU 31 HA -0.06 0.11 0.79 -0.75 4.35 4.43 2dl6A10 LEU 31 HB2 -0.27 -0.01 0.20 -0.04 1.64 1.52 2dl6A10 LEU 31 HB3 -0.25 0.02 -0.19 -0.04 1.64 1.18 2dl6A10 LEU 31 HG -0.08 -0.01 -0.14 -0.04 1.64 1.37 2dl6A10 LEU 31 HD13 -0.73 0.03 -0.06 -0.04 0.93 0.13 2dl6A10 LEU 31 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.69 2dl6A10 VAL 32 H -0.08 0.22 0.17 -0.55 8.24 8.00 2dl6A10 VAL 32 HA -0.12 0.18 0.66 -0.75 4.13 4.10 2dl6A10 VAL 32 HB -0.06 -0.05 0.08 -0.04 2.12 2.05 2dl6A10 VAL 32 HG13 -0.05 0.01 -0.37 -0.04 0.97 0.52 2dl6A10 VAL 32 HG23 -0.04 0.00 -0.07 -0.04 0.95 0.80 2dl6A10 GLY 33 H -0.08 0.14 0.09 -0.55 8.43 8.03 2dl6A10 GLY 33 HA2 -0.07 0.07 0.34 -0.51 4.01 3.83 2dl6A10 GLY 33 HA3 -0.06 -0.01 0.44 -0.51 4.01 3.86 2dl6A10 GLU 34 H -0.06 0.07 0.23 -0.55 8.60 8.29 2dl6A10 GLU 34 HA -0.09 0.14 0.46 -0.75 4.29 4.05 2dl6A10 GLU 34 HB2 -0.06 0.05 0.01 -0.04 2.09 2.06 2dl6A10 GLU 34 HB3 -0.05 -0.02 0.12 -0.04 1.99 2.00 2dl6A10 GLU 34 HG2 -0.05 -0.06 0.22 -0.04 2.34 2.40 2dl6A10 GLU 34 HG3 -0.05 0.05 0.07 -0.04 2.34 2.36 2dl6A10 ASP 35 H -0.08 0.03 0.07 -0.55 8.40 7.88 2dl6A10 ASP 35 HA -0.09 -0.00 0.30 -0.75 4.63 4.08 2dl6A10 ASP 35 HB2 -0.11 -0.11 0.08 -0.04 2.71 2.54 2dl6A10 ASP 35 HB3 -0.08 -0.00 0.07 -0.04 2.70 2.64 2dl6A10 ALA 36 H -0.18 0.05 -0.91 -0.55 8.40 6.81 2dl6A10 ALA 36 HA -0.46 0.02 0.38 -0.75 4.34 3.53 2dl6A10 ALA 36 HB3 -0.28 -0.05 -0.31 -0.04 1.41 0.73 2dl6A10 PRO 37 HA -0.44 0.08 0.39 -0.51 4.44 3.95 2dl6A10 PRO 37 HB2 -0.62 0.04 -0.06 -0.04 2.28 1.60 2dl6A10 PRO 37 HB3 -1.57 0.02 0.08 -0.04 2.02 0.50 2dl6A10 PRO 37 HG2 -0.81 0.03 -0.05 -0.04 2.03 1.15 2dl6A10 PRO 37 HG3 -2.76 0.02 0.01 -0.04 2.03 -0.74 2dl6A10 PRO 37 HD2 -0.77 0.20 0.19 -0.04 3.68 3.27 2dl6A10 PRO 37 HD3 -1.28 0.14 0.19 -0.04 3.65 2.65 2dl6A10 ARG 38 H -0.20 0.04 0.08 -0.55 8.46 7.83 2dl6A10 ARG 38 HA -0.13 0.31 0.67 -0.75 4.34 4.44 2dl6A10 ARG 38 HB2 -0.06 -0.23 0.06 -0.04 1.90 1.63 2dl6A10 ARG 38 HB3 -0.06 0.15 0.09 -0.04 1.80 1.94 2dl6A10 ARG 38 HG2 -0.11 0.03 -0.04 -0.04 1.67 1.51 2dl6A10 ARG 38 HG3 -0.06 -0.06 0.01 -0.04 1.67 1.53 2dl6A10 ARG 38 HD2 -0.05 0.01 0.02 -0.04 3.22 3.15 2dl6A10 ARG 38 HD3 -0.08 0.14 -0.06 -0.04 3.22 3.18 2dl6A10 ARG 39 H -0.06 0.70 0.17 -0.55 8.46 8.71 2dl6A10 ARG 39 HA -0.04 0.06 0.30 -0.75 4.34 3.91 2dl6A10 ARG 39 HB2 -0.01 0.13 -0.07 -0.04 1.90 1.90 2dl6A10 ARG 39 HB3 -0.01 0.05 -0.05 -0.04 1.80 1.75 2dl6A10 ARG 39 HG2 0.02 -0.03 -0.41 -0.04 1.67 1.21 2dl6A10 ARG 39 HG3 0.01 -0.05 -0.44 -0.04 1.67 1.15 2dl6A10 ARG 39 HD2 0.02 0.06 -0.08 -0.04 3.22 3.18 2dl6A10 ARG 39 HD3 0.04 -0.03 -0.10 -0.04 3.22 3.09 2dl6A10 ALA 40 H -0.02 0.23 -0.10 -0.55 8.40 7.96 2dl6A10 ALA 40 HA 0.01 0.11 0.43 -0.75 4.34 4.13 2dl6A10 ALA 40 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2dl6A10 GLU 41 H -0.01 0.12 -0.26 -0.55 8.60 7.90 2dl6A10 GLU 41 HA 0.06 0.11 0.64 -0.75 4.29 4.34 2dl6A10 GLU 41 HB2 0.10 0.01 0.12 -0.04 2.09 2.28 2dl6A10 GLU 41 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 2dl6A10 GLU 41 HG2 -0.04 -0.08 0.04 -0.04 2.34 2.22 2dl6A10 GLU 41 HG3 0.02 0.08 -0.21 -0.04 2.34 2.19 2dl6A10 LEU 42 H 0.02 0.28 -0.95 -0.55 8.37 7.17 2dl6A10 LEU 42 HA 0.07 0.06 0.36 -0.75 4.35 4.08 2dl6A10 LEU 42 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 2dl6A10 LEU 42 HB3 0.04 0.03 0.07 -0.04 1.64 1.74 2dl6A10 LEU 42 HG 0.08 -0.05 -0.12 -0.04 1.64 1.51 2dl6A10 LEU 42 HD13 -0.09 0.00 -0.12 -0.04 0.93 0.68 2dl6A10 LEU 42 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2dl6A10 GLU 43 H 0.08 0.25 -0.16 -0.55 8.60 8.22 2dl6A10 GLU 43 HA 0.09 0.13 0.44 -0.75 4.29 4.20 2dl6A10 GLU 43 HB2 0.05 0.04 -0.01 -0.04 2.09 2.13 2dl6A10 GLU 43 HB3 0.05 0.05 0.09 -0.04 1.99 2.14 2dl6A10 GLU 43 HG2 0.06 0.04 0.14 -0.04 2.34 2.54 2dl6A10 GLU 43 HG3 0.05 0.00 0.01 -0.04 2.34 2.36 2dl6A10 MET 44 H 0.10 0.12 -0.14 -0.55 8.47 7.99 2dl6A10 MET 44 HA 0.05 0.08 0.38 -0.75 4.52 4.28 2dl6A10 MET 44 HB2 0.06 0.02 0.08 -0.04 2.15 2.27 2dl6A10 MET 44 HB3 0.06 -0.01 0.10 -0.04 2.03 2.14 2dl6A10 MET 44 HG2 0.11 -0.14 0.10 -0.04 2.63 2.66 2dl6A10 MET 44 HG3 0.19 0.18 -0.19 -0.04 2.56 2.70 2dl6A10 MET 44 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.10 2dl6A10 TRP 45 H 0.30 0.24 -0.67 -0.55 7.97 7.29 2dl6A10 TRP 45 HA 0.27 0.06 0.57 -0.75 4.62 4.76 2dl6A10 TRP 45 HB2 0.05 0.13 0.11 -0.04 3.23 3.49 2dl6A10 TRP 45 HB3 0.05 0.07 0.12 -0.04 3.23 3.43 2dl6A10 TRP 45 HD1 -0.05 -0.03 0.01 -0.04 7.22 7.10 2dl6A10 TRP 45 HE1 -0.62 0.01 -0.00 -0.04 10.20 9.55 2dl6A10 TRP 45 HE3 0.04 0.05 -0.25 -0.04 7.59 7.39 2dl6A10 TRP 45 HZ2 -0.44 -0.01 -0.00 -0.04 7.44 6.94 2dl6A10 TRP 45 HZ3 0.02 -0.04 -0.10 -0.04 7.13 6.97 2dl6A10 TRP 45 HH2 -0.74 -0.08 -0.04 -0.04 7.19 6.29 2dl6A10 LEU 46 H 0.36 0.65 -0.01 -0.55 8.37 8.83 2dl6A10 LEU 46 HA 0.16 0.03 0.11 -0.75 4.35 3.89 2dl6A10 LEU 46 HB2 0.17 0.13 0.17 -0.04 1.64 2.07 2dl6A10 LEU 46 HB3 0.11 -0.02 0.01 -0.04 1.64 1.70 2dl6A10 LEU 46 HG 0.38 0.02 0.02 -0.04 1.64 2.02 2dl6A10 LEU 46 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 2dl6A10 LEU 46 HD23 0.28 -0.02 -0.04 -0.04 0.89 1.07 2dl6A10 GLN 47 H 0.02 0.13 -0.97 -0.55 8.47 7.11 2dl6A10 GLN 47 HA -0.04 0.05 0.40 -0.75 4.36 4.02 2dl6A10 GLN 47 HB2 -0.05 0.22 0.08 -0.04 2.15 2.35 2dl6A10 GLN 47 HB3 -0.07 -0.04 -0.02 -0.04 2.02 1.85 2dl6A10 GLN 47 HG2 -0.01 -0.03 -0.00 -0.04 2.40 2.33 2dl6A10 GLN 47 HG3 0.02 0.20 -0.01 -0.04 2.39 2.56 2dl6A10 GLN 47 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.86 2dl6A10 GLN 47 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 2dl6A10 GLY 48 H -0.32 0.26 -0.01 -0.55 8.43 7.82 2dl6A10 GLY 48 HA2 -0.24 0.16 0.80 -0.51 4.01 4.22 2dl6A10 GLY 48 HA3 -0.44 -0.03 0.34 -0.51 4.01 3.37 2dl6A10 HIS 49 H -0.51 0.41 -0.19 -0.55 8.41 7.58 2dl6A10 HIS 49 HA -0.43 0.12 0.89 -0.75 4.63 4.46 2dl6A10 HIS 49 HB2 -2.65 0.09 -0.06 -0.04 3.26 0.60 2dl6A10 HIS 49 HB3 -2.04 -0.10 0.13 -0.04 3.20 1.15 2dl6A10 HIS 49 HD2 -0.32 0.01 -0.04 -0.04 6.97 6.58 2dl6A10 HIS 49 HE1 -0.10 -0.03 0.00 -0.04 7.75 7.58 2dl6A10 PRO 50 HA 0.05 0.06 0.46 -0.51 4.44 4.50 2dl6A10 PRO 50 HB2 -0.01 -0.07 0.09 -0.04 2.28 2.26 2dl6A10 PRO 50 HB3 -0.01 0.26 0.21 -0.04 2.02 2.43 2dl6A10 PRO 50 HG2 -0.07 -0.08 -0.11 -0.04 2.03 1.74 2dl6A10 PRO 50 HG3 -0.07 0.21 0.05 -0.04 2.03 2.17 2dl6A10 PRO 50 HD2 -0.19 0.20 -0.98 -0.04 3.68 2.67 2dl6A10 PRO 50 HD3 -0.20 0.02 -1.03 -0.04 3.65 2.40 2dl6A10 GLU 51 H -0.02 0.06 -0.89 -0.55 8.60 7.20 2dl6A10 GLU 51 HA -0.05 0.10 0.40 -0.75 4.29 3.99 2dl6A10 GLU 51 HB2 -0.04 0.01 -0.02 -0.04 2.09 2.00 2dl6A10 GLU 51 HB3 -0.14 -0.11 0.15 -0.04 1.99 1.84 2dl6A10 GLU 51 HG2 -0.06 0.04 -0.04 -0.04 2.34 2.24 2dl6A10 GLU 51 HG3 -0.04 0.00 0.03 -0.04 2.34 2.28 2dl6A10 PHE 52 H 0.26 0.20 -0.67 -0.55 8.34 7.57 2dl6A10 PHE 52 HA 0.09 0.05 0.76 -0.75 4.62 4.76 2dl6A10 PHE 52 HB2 0.41 0.16 -0.05 -0.04 3.15 3.63 2dl6A10 PHE 52 HB3 0.20 -0.14 -0.14 -0.04 3.06 2.94 2dl6A10 PHE 52 HD2 0.12 0.01 -0.25 -0.04 7.28 7.12 2dl6A10 PHE 52 HE2 0.10 0.10 0.01 -0.04 7.38 7.55 2dl6A10 PHE 52 HZ 0.10 -0.02 -0.02 -0.04 7.32 7.34 2dl6A10 ALA 53 H 0.31 0.10 -0.12 -0.55 8.40 8.14 2dl6A10 ALA 53 HA 0.14 0.11 0.66 -0.75 4.34 4.51 2dl6A10 ALA 53 HB3 0.08 0.01 -0.08 -0.04 1.41 1.38 2dl6A10 VAL 54 H 0.10 0.17 0.09 -0.55 8.24 8.05 2dl6A10 VAL 54 HA 0.01 0.17 0.58 -0.75 4.13 4.13 2dl6A10 VAL 54 HB 0.07 -0.02 0.10 -0.04 2.12 2.22 2dl6A10 VAL 54 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 2dl6A10 VAL 54 HG23 0.02 0.00 0.02 -0.04 0.95 0.95 2dl6A10 ASP 55 H 0.01 0.22 0.16 -0.55 8.40 8.24 2dl6A10 ASP 55 HA 0.06 0.17 0.43 -0.75 4.63 4.54 2dl6A10 ASP 55 HB2 0.03 0.05 0.06 -0.04 2.71 2.82 2dl6A10 ASP 55 HB3 0.10 -0.16 0.07 -0.04 2.70 2.67 2dl6A10 PRO 56 HA 0.07 0.14 0.44 -0.51 4.44 4.59 2dl6A10 PRO 56 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 2dl6A10 PRO 56 HB3 0.05 0.10 0.11 -0.04 2.02 2.24 2dl6A10 PRO 56 HG2 0.04 -0.03 0.09 -0.04 2.03 2.10 2dl6A10 PRO 56 HG3 0.04 0.12 0.08 -0.04 2.03 2.23 2dl6A10 PRO 56 HD2 0.06 0.03 0.25 -0.04 3.68 3.97 2dl6A10 PRO 56 HD3 0.05 0.29 0.20 -0.04 3.65 4.15 2dl6A10 ARG 57 H 0.08 0.14 -0.14 -0.55 8.46 7.98 2dl6A10 ARG 57 HA 0.05 0.12 0.43 -0.75 4.34 4.19 2dl6A10 ARG 57 HB2 0.07 -0.04 0.07 -0.04 1.90 1.96 2dl6A10 ARG 57 HB3 0.05 0.05 -0.06 -0.04 1.80 1.80 2dl6A10 ARG 57 HG2 0.04 -0.01 0.01 -0.04 1.67 1.67 2dl6A10 ARG 57 HG3 0.03 0.04 0.01 -0.04 1.67 1.71 2dl6A10 ARG 57 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 2dl6A10 ARG 57 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2dl6A10 PHE 58 H 0.21 0.07 -0.27 -0.55 8.34 7.80 2dl6A10 PHE 58 HA 0.03 0.06 0.35 -0.75 4.62 4.31 2dl6A10 PHE 58 HB2 0.00 -0.03 0.07 -0.04 3.15 3.15 2dl6A10 PHE 58 HB3 0.02 0.13 0.06 -0.04 3.06 3.23 2dl6A10 PHE 58 HD2 0.00 0.01 -0.14 -0.04 7.28 7.10 2dl6A10 PHE 58 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 2dl6A10 PHE 58 HZ 0.05 0.00 -0.03 -0.04 7.32 7.29 2dl6A10 LEU 59 H 0.22 0.28 -0.37 -0.55 8.37 7.96 2dl6A10 LEU 59 HA 0.08 0.01 0.30 -0.75 4.35 3.99 2dl6A10 LEU 59 HB2 0.07 0.12 0.11 -0.04 1.64 1.90 2dl6A10 LEU 59 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.60 2dl6A10 LEU 59 HG 0.19 0.29 0.01 -0.04 1.64 2.08 2dl6A10 LEU 59 HD13 0.08 0.02 -0.07 -0.04 0.93 0.92 2dl6A10 LEU 59 HD23 0.19 -0.02 -0.05 -0.04 0.89 0.97 2dl6A10 ALA 60 H 0.03 0.41 -0.18 -0.55 8.40 8.11 2dl6A10 ALA 60 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 2dl6A10 ALA 60 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2dl6A10 TYR 61 H 0.01 0.30 -0.33 -0.55 8.29 7.72 2dl6A10 TYR 61 HA -0.12 -0.05 0.32 -0.75 4.56 3.96 2dl6A10 TYR 61 HB2 -0.19 -0.05 0.11 -0.04 3.06 2.89 2dl6A10 TYR 61 HB3 -0.42 0.35 0.17 -0.04 2.98 3.04 2dl6A10 TYR 61 HD2 -0.33 0.01 0.01 -0.04 7.15 6.80 2dl6A10 TYR 61 HE2 -0.11 -0.01 -0.02 -0.04 6.85 6.67 2dl6A10 MET 62 H -0.26 0.34 -0.10 -0.55 8.47 7.90 2dl6A10 MET 62 HA -0.61 -0.05 0.38 -0.75 4.52 3.49 2dl6A10 MET 62 HB2 -0.16 0.14 0.14 -0.04 2.15 2.24 2dl6A10 MET 62 HB3 -0.17 -0.02 0.05 -0.04 2.03 1.84 2dl6A10 MET 62 HG2 -0.22 0.12 0.12 -0.04 2.63 2.61 2dl6A10 MET 62 HG3 -0.04 -0.06 0.03 -0.04 2.56 2.45 2dl6A10 MET 62 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.00 2dl6A10 GLU 63 H -0.17 0.29 -0.11 -0.55 8.60 8.07 2dl6A10 GLU 63 HA -0.19 -0.04 0.37 -0.75 4.29 3.68 2dl6A10 GLU 63 HB2 -0.10 -0.05 0.11 -0.04 2.09 2.01 2dl6A10 GLU 63 HB3 -0.10 0.19 0.19 -0.04 1.99 2.23 2dl6A10 GLU 63 HG2 -0.06 -0.02 -0.03 -0.04 2.34 2.18 2dl6A10 GLU 63 HG3 -0.11 0.01 -0.34 -0.04 2.34 1.86 2dl6A10 ASP 64 H -0.16 0.38 -0.07 -0.55 8.40 8.01 2dl6A10 ASP 64 HA -0.11 -0.06 0.35 -0.75 4.63 4.05 2dl6A10 ASP 64 HB2 -0.11 0.26 0.19 -0.04 2.71 3.00 2dl6A10 ASP 64 HB3 -0.06 -0.06 -0.01 -0.04 2.70 2.52 2dl6A10 ARG 65 H -0.38 0.55 -0.25 -0.55 8.46 7.82 2dl6A10 ARG 65 HA -0.21 -0.08 0.38 -0.75 4.34 3.68 2dl6A10 ARG 65 HB2 -0.58 -0.05 0.16 -0.04 1.90 1.39 2dl6A10 ARG 65 HB3 -0.32 0.06 0.23 -0.04 1.80 1.74 2dl6A10 ARG 65 HG2 -0.18 0.01 -0.09 -0.04 1.67 1.38 2dl6A10 ARG 65 HG3 -0.16 -0.06 0.05 -0.04 1.67 1.46 2dl6A10 ARG 65 HD2 -0.25 -0.04 0.03 -0.04 3.22 2.92 2dl6A10 ARG 65 HD3 -0.20 0.01 0.06 -0.04 3.22 3.04 2dl6A10 ARG 66 H -0.29 0.35 0.03 -0.55 8.46 8.00 2dl6A10 ARG 66 HA -0.39 0.06 0.39 -0.75 4.34 3.65 2dl6A10 ARG 66 HB2 -0.41 0.09 0.15 -0.04 1.90 1.69 2dl6A10 ARG 66 HB3 -0.75 -0.07 0.02 -0.04 1.80 0.96 2dl6A10 ARG 66 HG2 -0.27 0.05 0.11 -0.04 1.67 1.53 2dl6A10 ARG 66 HG3 -0.28 -0.06 0.05 -0.04 1.67 1.34 2dl6A10 ARG 66 HD2 -0.28 0.06 0.06 -0.04 3.22 3.02 2dl6A10 ARG 66 HD3 -0.16 -0.04 0.01 -0.04 3.22 2.99 2dl6A10 LYS 67 H -0.30 0.33 -0.24 -0.55 8.42 7.66 2dl6A10 LYS 67 HA -0.26 -0.06 0.29 -0.75 4.32 3.53 2dl6A10 LYS 67 HB2 -0.11 0.23 0.19 -0.04 1.87 2.14 2dl6A10 LYS 67 HB3 -0.02 -0.07 -0.01 -0.04 1.79 1.64 2dl6A10 LYS 67 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 2dl6A10 LYS 67 HG3 -0.13 0.07 -0.04 -0.04 1.46 1.32 2dl6A10 LYS 67 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 2dl6A10 LYS 67 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2dl6A10 LYS 67 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2dl6A10 LYS 67 HE3 -0.05 -0.01 -0.12 -0.04 2.99 2.77 2dl6A10 GLN 68 H -0.14 0.56 -0.07 -0.55 8.47 8.26 2dl6A10 GLN 68 HA -0.02 -0.10 0.37 -0.75 4.36 3.85 2dl6A10 GLN 68 HB2 -0.06 -0.08 0.13 -0.04 2.15 2.10 2dl6A10 GLN 68 HB3 -0.09 0.24 0.24 -0.04 2.02 2.37 2dl6A10 GLN 68 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.26 2dl6A10 GLN 68 HG3 -0.02 0.01 -0.23 -0.04 2.39 2.11 2dl6A10 GLN 68 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2dl6A10 GLN 68 HE22 0.00 -0.05 0.01 -0.04 7.69 7.62 2dl6A10 LYS 69 H -0.15 0.45 -0.09 -0.55 8.42 8.08 2dl6A10 LYS 69 HA 0.04 0.06 0.92 -0.75 4.32 4.59 2dl6A10 LYS 69 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 2dl6A10 LYS 69 HB3 0.00 0.03 -0.00 -0.04 1.79 1.78 2dl6A10 LYS 69 HG2 0.03 0.07 0.09 -0.04 1.46 1.60 2dl6A10 LYS 69 HG3 -0.00 -0.05 -0.19 -0.04 1.46 1.18 2dl6A10 LYS 69 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2dl6A10 LYS 69 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 2dl6A10 LYS 69 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2dl6A10 LYS 69 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2dl6A10 TRP 70 H 0.24 0.04 0.14 -0.55 7.97 7.84 2dl6A10 TRP 70 HA -0.01 0.22 0.75 -0.75 4.62 4.82 2dl6A10 TRP 70 HB2 -0.01 -0.05 0.08 -0.04 3.23 3.21 2dl6A10 TRP 70 HB3 -0.01 0.00 0.08 -0.04 3.23 3.27 2dl6A10 TRP 70 HD1 -0.01 0.04 -0.02 -0.04 7.22 7.19 2dl6A10 TRP 70 HE1 -0.02 -0.03 -0.03 -0.04 10.20 10.09 2dl6A10 TRP 70 HE3 -0.01 -0.09 0.09 -0.04 7.59 7.54 2dl6A10 TRP 70 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.31 2dl6A10 TRP 70 HZ3 -0.01 -0.03 0.01 -0.04 7.13 7.06 2dl6A10 TRP 70 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.08 2dl6A10 GLN 71 H 0.48 0.17 0.15 -0.55 8.47 8.72 2dl6A10 GLN 71 HA 0.11 0.16 0.92 -0.75 4.36 4.80 2dl6A10 GLN 71 HB2 0.10 0.04 0.01 -0.04 2.15 2.26 2dl6A10 GLN 71 HB3 0.15 0.01 0.03 -0.04 2.02 2.17 2dl6A10 GLN 71 HG2 0.07 -0.01 -0.01 -0.04 2.40 2.40 2dl6A10 GLN 71 HG3 0.05 0.01 0.08 -0.04 2.39 2.49 2dl6A10 GLN 71 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2dl6A10 GLN 71 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 2dl6A10 ARG 72 H 0.07 0.14 0.14 -0.55 8.46 8.26 2dl6A10 ARG 72 HA 0.04 0.03 0.33 -0.75 4.34 3.99 2dl6A10 ARG 72 HB2 0.06 0.22 -0.07 -0.04 1.90 2.07 2dl6A10 ARG 72 HB3 0.03 0.00 0.21 -0.04 1.80 2.00 2dl6A10 ARG 72 HG2 0.05 -0.08 -0.08 -0.04 1.67 1.52 2dl6A10 ARG 72 HG3 0.04 0.01 -0.06 -0.04 1.67 1.62 2dl6A10 ARG 72 HD2 0.02 0.04 0.05 -0.04 3.22 3.29 2dl6A10 ARG 72 HD3 0.02 -0.02 0.01 -0.04 3.22 3.20 2dl6A10 CYS 73 H 0.06 -0.01 -0.20 -0.55 8.50 7.81 2dl6A10 CYS 73 HA 0.02 0.08 0.31 -0.75 4.58 4.24 2dl6A10 CYS 73 HB2 0.08 0.02 -0.05 -0.04 2.97 2.98 2dl6A10 CYS 73 HB3 0.04 0.07 -0.08 -0.04 2.97 2.96 2dl6A10 LYS 74 H -0.00 0.06 0.13 -0.55 8.42 8.05 2dl6A10 LYS 74 HA -0.00 0.07 0.43 -0.75 4.32 4.06 2dl6A10 LYS 74 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.93 2dl6A10 LYS 74 HB3 -0.01 0.00 -0.03 -0.04 1.79 1.72 2dl6A10 LYS 74 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 2dl6A10 LYS 74 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 2dl6A10 LYS 74 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 2dl6A10 LYS 74 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2dl6A10 LYS 74 HE2 -0.01 0.00 0.05 -0.04 2.99 3.00 2dl6A10 LYS 74 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.95 2dl6A10 LYS 75 H 0.00 0.22 0.20 -0.55 8.42 8.29 2dl6A10 LYS 75 HA 0.01 0.08 0.65 -0.75 4.32 4.30 2dl6A10 LYS 75 HB2 0.01 0.12 -0.34 -0.04 1.87 1.62 2dl6A10 LYS 75 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.63 2dl6A10 LYS 75 HG2 0.01 -0.01 0.11 -0.04 1.46 1.53 2dl6A10 LYS 75 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.36 2dl6A10 LYS 75 HD2 0.01 -0.05 -0.14 -0.04 1.69 1.46 2dl6A10 LYS 75 HD3 0.00 0.05 -0.34 -0.04 1.68 1.35 2dl6A10 LYS 75 HE2 0.01 -0.06 0.09 -0.04 2.99 2.98 2dl6A10 LYS 75 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2dl6A10 ASN 76 H 0.00 0.17 0.12 -0.55 8.53 8.28 2dl6A10 ASN 76 HA 0.00 0.15 0.88 -0.75 4.76 5.04 2dl6A10 ASN 76 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 2dl6A10 ASN 76 HB3 0.00 -0.01 0.11 -0.04 2.79 2.85 2dl6A10 ASN 76 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 2dl6A10 ASN 76 HD22 -0.00 0.00 -0.04 -0.04 7.74 7.66 2dl6A10 ASN 77 H 0.00 0.21 0.19 -0.55 8.53 8.39 2dl6A10 ASN 77 HA 0.00 0.16 0.91 -0.75 4.76 5.08 2dl6A10 ASN 77 HB2 0.00 -0.01 0.09 -0.04 2.88 2.92 2dl6A10 ASN 77 HB3 0.00 -0.01 -0.15 -0.04 2.79 2.59 2dl6A10 ASN 77 HD21 0.00 -0.00 -0.05 -0.04 7.03 6.94 2dl6A10 ASN 77 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.66 2dl6A10 SER 78 H 0.00 0.09 0.14 -0.55 8.46 8.15 2dl6A10 SER 78 HA 0.00 0.08 0.58 -0.75 4.49 4.39 2dl6A10 SER 78 HB2 0.00 -0.02 0.10 -0.04 3.95 3.98 2dl6A10 SER 78 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2dl6A10 GLY 79 H 0.00 0.06 0.18 -0.55 8.43 8.12 2dl6A10 GLY 79 HA2 0.00 0.12 0.58 -0.51 4.01 4.20 2dl6A10 GLY 79 HA3 0.00 0.00 0.36 -0.51 4.01 3.86 2dl6A10 PRO 80 HA 0.00 0.10 0.38 -0.51 4.44 4.40 2dl6A10 PRO 80 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2dl6A10 PRO 80 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 2dl6A10 PRO 80 HG2 0.00 -0.00 -0.07 -0.04 2.03 1.92 2dl6A10 PRO 80 HG3 0.00 0.05 0.04 -0.04 2.03 2.07 2dl6A10 PRO 80 HD2 0.00 0.06 0.19 -0.04 3.68 3.88 2dl6A10 PRO 80 HD3 0.00 0.18 0.19 -0.04 3.65 3.97 2dl6A10 SER 81 H 0.00 0.14 0.11 -0.55 8.46 8.17 2dl6A10 SER 81 HA 0.00 0.16 0.93 -0.75 4.49 4.83 2dl6A10 SER 81 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2dl6A10 SER 81 HB3 0.00 -0.04 0.17 -0.04 3.93 4.02 2dl6A10 SER 82 H 0.00 0.16 0.10 -0.55 8.46 8.17 2dl6A10 SER 82 HA 0.00 0.13 0.60 -0.75 4.49 4.46 2dl6A10 SER 82 HB2 0.00 -0.07 0.11 -0.04 3.95 3.94 2dl6A10 SER 82 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2dl6A10 GLY 83 H 0.00 0.11 0.05 -0.55 8.43 8.05 2dl6A10 GLY 83 HA2 0.00 0.04 0.16 -0.51 4.01 3.69 2dl6A10 GLY 83 HA3 0.00 0.28 0.74 -0.51 4.01 4.51