============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 13 0.840 2.992 15.454 -4.497 -99.200 -91.000 HIS 19 0.900 10.594 1.737 -11.946 -99.200 -91.000 TRP 24 1.040 13.643 4.928 -0.979 -99.200 -91.000 TRP6 24 1.020 11.700 3.945 -0.072 -99.200 -91.000 TRP 28 1.040 -2.104 12.840 -4.871 -99.200 -91.000 TRP6 28 1.020 -1.478 14.321 -3.144 -99.200 -91.000 PHE 29 1.000 1.915 5.556 -3.471 -99.200 -91.000 TYR 38 0.840 1.002 3.587 -8.052 -99.200 -91.000 TYR 39 0.840 -4.865 9.001 -9.932 -99.200 -91.000 PHE 72 1.000 3.909 3.481 4.400 -99.200 -91.000 PHE 77 1.000 -4.934 -12.732 -2.605 -99.200 -91.000 PHE 81 1.000 1.640 -2.257 -5.345 -99.200 -91.000 TRP 94 1.040 -0.056 7.945 4.227 -99.200 -91.000 TRP6 94 1.020 -1.147 7.455 2.194 -99.200 -91.000 HIS 99 0.900 -3.531 -3.872 9.720 -99.200 -91.000 HIS 103 0.900 -11.669 -5.523 10.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn6A9 GLY 1 HA2 0.00 -0.09 0.24 -0.51 4.01 3.65 2dn6A9 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 2dn6A9 SER 2 H 0.00 0.09 0.11 -0.55 8.46 8.12 2dn6A9 SER 2 HA 0.00 0.20 0.92 -0.75 4.49 4.86 2dn6A9 SER 2 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 2dn6A9 SER 2 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2dn6A9 SER 3 H 0.00 0.12 0.16 -0.55 8.46 8.20 2dn6A9 SER 3 HA -0.00 0.21 0.88 -0.75 4.49 4.82 2dn6A9 SER 3 HB2 0.00 0.00 -0.02 -0.04 3.95 3.90 2dn6A9 SER 3 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2dn6A9 GLY 4 H -0.00 0.19 0.11 -0.55 8.43 8.19 2dn6A9 GLY 4 HA2 -0.00 0.19 0.94 -0.51 4.01 4.62 2dn6A9 GLY 4 HA3 -0.00 0.02 0.29 -0.51 4.01 3.82 2dn6A9 SER 5 H -0.00 0.30 0.14 -0.55 8.46 8.35 2dn6A9 SER 5 HA 0.00 0.13 0.63 -0.75 4.49 4.50 2dn6A9 SER 5 HB2 0.00 -0.02 0.10 -0.04 3.95 4.00 2dn6A9 SER 5 HB3 0.00 0.04 -0.22 -0.04 3.93 3.71 2dn6A9 SER 6 H 0.00 0.17 0.15 -0.55 8.46 8.24 2dn6A9 SER 6 HA -0.00 0.23 0.96 -0.75 4.49 4.92 2dn6A9 SER 6 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 2dn6A9 SER 6 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2dn6A9 GLY 7 H 0.00 0.26 0.11 -0.55 8.43 8.25 2dn6A9 GLY 7 HA2 0.01 -0.01 0.27 -0.51 4.01 3.78 2dn6A9 GLY 7 HA3 0.02 0.13 0.89 -0.51 4.01 4.55 2dn6A9 VAL 8 H 0.03 0.09 0.04 -0.55 8.24 7.85 2dn6A9 VAL 8 HA 0.02 -0.01 0.23 -0.75 4.13 3.62 2dn6A9 VAL 8 HB 0.08 -0.05 -0.03 -0.04 2.12 2.07 2dn6A9 VAL 8 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 2dn6A9 VAL 8 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.64 2dn6A9 LEU 9 H -0.04 0.59 0.37 -0.55 8.37 8.75 2dn6A9 LEU 9 HA -0.06 0.13 0.70 -0.75 4.35 4.36 2dn6A9 LEU 9 HB2 -0.12 -0.03 0.15 -0.04 1.64 1.59 2dn6A9 LEU 9 HB3 -0.10 -0.05 0.08 -0.04 1.64 1.53 2dn6A9 LEU 9 HG -0.03 -0.02 0.00 -0.04 1.64 1.55 2dn6A9 LEU 9 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.79 2dn6A9 LEU 9 HD23 -0.03 0.00 0.04 -0.04 0.89 0.86 2dn6A9 LYS 10 H -0.19 0.23 0.23 -0.55 8.42 8.14 2dn6A9 LYS 10 HA -0.30 0.24 0.92 -0.75 4.32 4.42 2dn6A9 LYS 10 HB2 -0.60 0.03 -0.06 -0.04 1.87 1.20 2dn6A9 LYS 10 HB3 -1.26 -0.05 -0.02 -0.04 1.79 0.42 2dn6A9 LYS 10 HG2 -0.84 -0.07 0.02 -0.04 1.46 0.54 2dn6A9 LYS 10 HG3 -0.55 0.07 0.03 -0.04 1.46 0.97 2dn6A9 LYS 10 HD2 -1.06 0.08 -0.18 -0.04 1.69 0.49 2dn6A9 LYS 10 HD3 -3.58 -0.04 -0.11 -0.04 1.68 -2.09 2dn6A9 LYS 10 HE2 -0.48 0.03 -0.08 -0.04 2.99 2.42 2dn6A9 LYS 10 HE3 -0.77 -0.02 -0.12 -0.04 2.99 2.04 2dn6A9 GLN 11 H -0.30 0.24 0.14 -0.55 8.47 8.00 2dn6A9 GLN 11 HA -0.29 0.36 0.77 -0.75 4.36 4.45 2dn6A9 GLN 11 HB2 -0.22 -0.05 -0.02 -0.04 2.15 1.82 2dn6A9 GLN 11 HB3 -0.02 0.08 -0.20 -0.04 2.02 1.85 2dn6A9 GLN 11 HG2 0.03 0.03 -0.16 -0.04 2.40 2.26 2dn6A9 GLN 11 HG3 0.11 -0.02 0.02 -0.04 2.39 2.46 2dn6A9 GLN 11 HE21 0.19 0.01 -0.18 -0.04 6.97 6.95 2dn6A9 GLN 11 HE22 0.23 0.01 -0.11 -0.04 7.69 7.78 2dn6A9 GLY 12 H -0.86 0.33 0.25 -0.55 8.43 7.60 2dn6A9 GLY 12 HA2 -0.52 0.06 0.43 -0.51 4.01 3.47 2dn6A9 GLY 12 HA3 0.02 0.08 0.36 -0.51 4.01 3.96 2dn6A9 TYR 13 H 0.34 0.16 0.11 -0.55 8.29 8.35 2dn6A9 TYR 13 HA 0.37 0.08 0.31 -0.75 4.56 4.57 2dn6A9 TYR 13 HB2 0.29 -0.00 0.18 -0.04 3.06 3.49 2dn6A9 TYR 13 HB3 0.23 0.01 -0.01 -0.04 2.98 3.16 2dn6A9 TYR 13 HD2 0.36 0.00 -0.14 -0.04 7.15 7.32 2dn6A9 TYR 13 HE2 0.14 0.05 -0.03 -0.04 6.85 6.96 2dn6A9 MET 14 H 0.30 0.60 0.44 -0.55 8.47 9.27 2dn6A9 MET 14 HA 0.00 0.17 0.94 -0.75 4.52 4.88 2dn6A9 MET 14 HB2 -0.30 0.04 0.09 -0.04 2.15 1.94 2dn6A9 MET 14 HB3 -0.45 0.01 -0.05 -0.04 2.03 1.50 2dn6A9 MET 14 HG2 -0.29 -0.02 -0.18 -0.04 2.63 2.09 2dn6A9 MET 14 HG3 -0.34 0.11 -0.16 -0.04 2.56 2.12 2dn6A9 MET 14 HE3 -1.73 0.01 -0.11 -0.04 2.10 0.23 2dn6A9 MET 15 H -0.03 0.38 0.19 -0.55 8.47 8.46 2dn6A9 MET 15 HA 0.18 0.37 0.66 -0.75 4.52 4.97 2dn6A9 MET 15 HB2 0.01 0.02 0.13 -0.04 2.15 2.28 2dn6A9 MET 15 HB3 0.32 -0.08 -0.16 -0.04 2.03 2.08 2dn6A9 MET 15 HG2 0.10 -0.05 -0.34 -0.04 2.63 2.30 2dn6A9 MET 15 HG3 0.02 0.04 -0.08 -0.04 2.56 2.51 2dn6A9 MET 15 HE3 0.14 -0.06 -0.29 -0.04 2.10 1.85 2dn6A9 LYS 16 H 0.17 0.47 0.23 -0.55 8.42 8.74 2dn6A9 LYS 16 HA -0.01 0.20 1.10 -0.75 4.32 4.86 2dn6A9 LYS 16 HB2 0.16 -0.08 -0.02 -0.04 1.87 1.89 2dn6A9 LYS 16 HB3 0.10 -0.01 0.14 -0.04 1.79 1.97 2dn6A9 LYS 16 HG2 -0.15 0.23 -0.22 -0.04 1.46 1.29 2dn6A9 LYS 16 HG3 -0.02 -0.08 -0.03 -0.04 1.46 1.28 2dn6A9 LYS 16 HD2 -0.09 -0.06 -0.05 -0.04 1.69 1.45 2dn6A9 LYS 16 HD3 -0.12 0.02 -0.05 -0.04 1.68 1.49 2dn6A9 LYS 16 HE2 0.16 -0.08 -0.02 -0.04 2.99 3.01 2dn6A9 LYS 16 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.82 2dn6A9 LYS 17 H -0.53 0.29 0.14 -0.55 8.42 7.76 2dn6A9 LYS 17 HA -1.68 0.02 0.40 -0.75 4.32 2.30 2dn6A9 LYS 17 HB2 -1.08 -0.07 0.10 -0.04 1.87 0.79 2dn6A9 LYS 17 HB3 -0.52 -0.06 0.07 -0.04 1.79 1.24 2dn6A9 LYS 17 HG2 -0.46 -0.06 0.01 -0.04 1.46 0.90 2dn6A9 LYS 17 HG3 -0.74 0.21 0.12 -0.04 1.46 1.01 2dn6A9 LYS 17 HD2 -1.75 0.03 -0.05 -0.04 1.69 -0.12 2dn6A9 LYS 17 HD3 -1.04 -0.06 -0.04 -0.04 1.68 0.49 2dn6A9 LYS 17 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.89 2dn6A9 LYS 17 HE3 -0.19 -0.03 -0.04 -0.04 2.99 2.69 2dn6A9 GLY 18 H -0.58 0.65 0.35 -0.55 8.43 8.31 2dn6A9 GLY 18 HA2 -0.30 0.03 0.41 -0.51 4.01 3.64 2dn6A9 GLY 18 HA3 -0.20 -0.06 0.24 -0.51 4.01 3.48 2dn6A9 HIS 19 H -0.48 0.11 0.14 -0.55 8.41 7.63 2dn6A9 HIS 19 HA -0.13 0.05 0.48 -0.75 4.63 4.27 2dn6A9 HIS 19 HB2 -0.07 0.02 0.04 -0.04 3.26 3.21 2dn6A9 HIS 19 HB3 -0.07 0.03 0.13 -0.04 3.20 3.24 2dn6A9 HIS 19 HD2 -0.01 0.01 0.04 -0.04 6.97 6.97 2dn6A9 HIS 19 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.69 2dn6A9 ARG 20 H -0.06 0.20 0.27 -0.55 8.46 8.32 2dn6A9 ARG 20 HA -0.06 0.00 0.32 -0.75 4.34 3.85 2dn6A9 ARG 20 HB2 -0.06 0.23 -0.08 -0.04 1.90 1.95 2dn6A9 ARG 20 HB3 -0.05 -0.03 0.23 -0.04 1.80 1.91 2dn6A9 ARG 20 HG2 -0.05 0.00 0.04 -0.04 1.67 1.62 2dn6A9 ARG 20 HG3 -0.05 -0.03 -0.15 -0.04 1.67 1.39 2dn6A9 ARG 20 HD2 -0.06 0.01 0.01 -0.04 3.22 3.14 2dn6A9 ARG 20 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2dn6A9 ARG 21 H -0.09 0.46 -0.23 -0.55 8.46 8.06 2dn6A9 ARG 21 HA -0.04 0.14 0.68 -0.75 4.34 4.36 2dn6A9 ARG 21 HB2 0.03 0.17 -0.45 -0.04 1.90 1.61 2dn6A9 ARG 21 HB3 -0.06 -0.11 -0.17 -0.04 1.80 1.42 2dn6A9 ARG 21 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.52 2dn6A9 ARG 21 HG3 -0.02 -0.12 -0.02 -0.04 1.67 1.46 2dn6A9 ARG 21 HD2 -0.01 0.09 0.11 -0.04 3.22 3.36 2dn6A9 ARG 21 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 2dn6A9 LYS 22 H -0.04 0.18 0.04 -0.55 8.42 8.05 2dn6A9 LYS 22 HA -0.10 0.17 0.61 -0.75 4.32 4.25 2dn6A9 LYS 22 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 2dn6A9 LYS 22 HB3 0.01 0.02 0.23 -0.04 1.79 2.01 2dn6A9 LYS 22 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 2dn6A9 LYS 22 HG3 -0.03 -0.01 -0.08 -0.04 1.46 1.29 2dn6A9 LYS 22 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 2dn6A9 LYS 22 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2dn6A9 LYS 22 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dn6A9 LYS 22 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2dn6A9 ASN 23 H -0.17 0.30 -0.72 -0.55 8.53 7.39 2dn6A9 ASN 23 HA 0.10 0.22 0.81 -0.75 4.76 5.14 2dn6A9 ASN 23 HB2 -0.03 -0.02 -0.11 -0.04 2.88 2.69 2dn6A9 ASN 23 HB3 0.05 0.03 0.10 -0.04 2.79 2.93 2dn6A9 ASN 23 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 2dn6A9 ASN 23 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.65 2dn6A9 TRP 24 H 0.23 0.22 0.15 -0.55 7.97 8.02 2dn6A9 TRP 24 HA -0.05 0.18 0.77 -0.75 4.62 4.77 2dn6A9 TRP 24 HB2 -0.03 0.02 -0.05 -0.04 3.23 3.12 2dn6A9 TRP 24 HB3 -0.05 -0.03 -0.13 -0.04 3.23 2.98 2dn6A9 TRP 24 HD1 -0.03 -0.02 -0.26 -0.04 7.22 6.86 2dn6A9 TRP 24 HE1 -0.05 0.03 -0.17 -0.04 10.20 9.97 2dn6A9 TRP 24 HE3 -0.11 -0.04 -0.49 -0.04 7.59 6.90 2dn6A9 TRP 24 HZ2 -0.09 0.00 -0.11 -0.04 7.44 7.20 2dn6A9 TRP 24 HZ3 -0.25 0.03 -0.15 -0.04 7.13 6.72 2dn6A9 TRP 24 HH2 -0.18 -0.00 -0.21 -0.04 7.19 6.75 2dn6A9 THR 25 H 0.20 0.26 -0.02 -0.55 8.28 8.16 2dn6A9 THR 25 HA 0.10 0.07 0.66 -0.75 4.39 4.46 2dn6A9 THR 25 HB 0.04 0.09 0.01 -0.04 4.32 4.41 2dn6A9 THR 25 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.97 2dn6A9 GLU 26 H 0.07 0.11 0.10 -0.55 8.60 8.33 2dn6A9 GLU 26 HA 0.16 0.08 0.21 -0.75 4.29 3.98 2dn6A9 GLU 26 HB2 0.05 0.01 -0.01 -0.04 2.09 2.10 2dn6A9 GLU 26 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 2dn6A9 GLU 26 HG2 0.29 -0.09 -0.19 -0.04 2.34 2.30 2dn6A9 GLU 26 HG3 -0.04 0.01 -0.09 -0.04 2.34 2.18 2dn6A9 ARG 27 H 0.34 0.35 0.16 -0.55 8.46 8.75 2dn6A9 ARG 27 HA 0.35 0.13 0.53 -0.75 4.34 4.60 2dn6A9 ARG 27 HB2 0.23 0.04 -0.08 -0.04 1.90 2.04 2dn6A9 ARG 27 HB3 0.09 -0.02 -0.18 -0.04 1.80 1.65 2dn6A9 ARG 27 HG2 0.16 0.05 0.20 -0.04 1.67 2.04 2dn6A9 ARG 27 HG3 0.11 0.08 -0.24 -0.04 1.67 1.59 2dn6A9 ARG 27 HD2 0.07 -0.02 -0.09 -0.04 3.22 3.14 2dn6A9 ARG 27 HD3 0.15 -0.09 -0.07 -0.04 3.22 3.17 2dn6A9 TRP 28 H 0.56 0.33 -0.05 -0.55 7.97 8.26 2dn6A9 TRP 28 HA 0.11 -0.02 0.35 -0.75 4.62 4.31 2dn6A9 TRP 28 HB2 0.06 -0.13 -0.34 -0.04 3.23 2.78 2dn6A9 TRP 28 HB3 0.14 0.19 0.17 -0.04 3.23 3.69 2dn6A9 TRP 28 HD1 0.12 -0.06 -0.06 -0.04 7.22 7.18 2dn6A9 TRP 28 HE1 -0.00 0.05 -0.12 -0.04 10.20 10.09 2dn6A9 TRP 28 HE3 -1.35 -0.01 -0.21 -0.04 7.59 5.98 2dn6A9 TRP 28 HZ2 -0.03 0.08 -0.13 -0.04 7.44 7.31 2dn6A9 TRP 28 HZ3 -0.41 -0.07 0.01 -0.04 7.13 6.62 2dn6A9 TRP 28 HH2 -0.06 0.09 -0.11 -0.04 7.19 7.07 2dn6A9 PHE 29 H -0.22 0.33 0.31 -0.55 8.34 8.20 2dn6A9 PHE 29 HA 0.13 0.11 0.98 -0.75 4.62 5.09 2dn6A9 PHE 29 HB2 -0.22 0.07 0.19 -0.04 3.15 3.14 2dn6A9 PHE 29 HB3 0.00 -0.02 -0.10 -0.04 3.06 2.90 2dn6A9 PHE 29 HD2 -0.03 0.12 -0.12 -0.04 7.28 7.21 2dn6A9 PHE 29 HE2 -0.19 0.03 -0.14 -0.04 7.38 7.04 2dn6A9 PHE 29 HZ -0.37 0.02 -0.12 -0.04 7.32 6.80 2dn6A9 VAL 30 H 0.18 0.68 0.33 -0.55 8.24 8.87 2dn6A9 VAL 30 HA 0.07 0.24 1.02 -0.75 4.13 4.70 2dn6A9 VAL 30 HB 0.27 0.13 0.30 -0.04 2.12 2.79 2dn6A9 VAL 30 HG13 0.15 -0.00 -0.14 -0.04 0.97 0.94 2dn6A9 VAL 30 HG23 0.36 -0.01 -0.09 -0.04 0.95 1.17 2dn6A9 LEU 31 H 0.10 0.54 0.18 -0.55 8.37 8.64 2dn6A9 LEU 31 HA 0.17 0.06 0.71 -0.75 4.35 4.55 2dn6A9 LEU 31 HB2 0.33 -0.01 0.03 -0.04 1.64 1.95 2dn6A9 LEU 31 HB3 -0.17 -0.08 0.25 -0.04 1.64 1.60 2dn6A9 LEU 31 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 2dn6A9 LEU 31 HD13 0.09 0.06 -0.06 -0.04 0.93 0.98 2dn6A9 LEU 31 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.62 2dn6A9 LYS 32 H 0.08 0.29 0.44 -0.55 8.42 8.68 2dn6A9 LYS 32 HA 0.03 0.02 0.54 -0.75 4.32 4.15 2dn6A9 LYS 32 HB2 0.05 0.04 -0.13 -0.04 1.87 1.79 2dn6A9 LYS 32 HB3 0.04 -0.16 0.01 -0.04 1.79 1.64 2dn6A9 LYS 32 HG2 0.08 0.00 -0.10 -0.04 1.46 1.40 2dn6A9 LYS 32 HG3 0.06 -0.01 -0.07 -0.04 1.46 1.40 2dn6A9 LYS 32 HD2 0.04 0.03 -0.03 -0.04 1.69 1.70 2dn6A9 LYS 32 HD3 0.04 0.05 -0.13 -0.04 1.68 1.60 2dn6A9 LYS 32 HE2 0.07 -0.05 0.02 -0.04 2.99 2.99 2dn6A9 LYS 32 HE3 0.08 0.05 -0.02 -0.04 2.99 3.06 2dn6A9 PRO 33 HA 0.01 0.13 0.46 -0.51 4.44 4.53 2dn6A9 PRO 33 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 2dn6A9 PRO 33 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2dn6A9 PRO 33 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2dn6A9 PRO 33 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2dn6A9 PRO 33 HD2 0.03 0.02 0.11 -0.04 3.68 3.80 2dn6A9 PRO 33 HD3 0.01 0.26 -0.10 -0.04 3.65 3.78 2dn6A9 ASN 34 H 0.03 0.01 -0.23 -0.55 8.53 7.79 2dn6A9 ASN 34 HA 0.03 0.30 0.76 -0.75 4.76 5.09 2dn6A9 ASN 34 HB2 0.02 -0.07 0.01 -0.04 2.88 2.81 2dn6A9 ASN 34 HB3 0.03 0.04 0.17 -0.04 2.79 2.99 2dn6A9 ASN 34 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2dn6A9 ASN 34 HD22 0.02 0.00 -0.05 -0.04 7.74 7.67 2dn6A9 ILE 35 H 0.03 0.32 -0.23 -0.55 8.25 7.83 2dn6A9 ILE 35 HA 0.03 0.12 0.40 -0.75 4.18 3.98 2dn6A9 ILE 35 HB 0.03 0.26 -0.26 -0.04 1.89 1.88 2dn6A9 ILE 35 HG12 0.01 -0.14 -0.11 -0.04 1.49 1.21 2dn6A9 ILE 35 HG13 0.02 0.22 -0.24 -0.04 1.21 1.16 2dn6A9 ILE 35 HG23 0.04 -0.03 -0.26 -0.04 0.93 0.63 2dn6A9 ILE 35 HD13 0.02 0.02 -0.13 -0.04 0.88 0.74 2dn6A9 ILE 36 H 0.02 0.16 0.08 -0.55 8.25 7.95 2dn6A9 ILE 36 HA 0.10 0.14 0.96 -0.75 4.18 4.63 2dn6A9 ILE 36 HB 0.00 -0.01 0.11 -0.04 1.89 1.94 2dn6A9 ILE 36 HG12 0.13 -0.04 0.09 -0.04 1.49 1.63 2dn6A9 ILE 36 HG13 0.06 0.01 -0.65 -0.04 1.21 0.59 2dn6A9 ILE 36 HG23 0.21 0.02 -0.22 -0.04 0.93 0.90 2dn6A9 ILE 36 HD13 0.08 -0.00 -0.12 -0.04 0.88 0.79 2dn6A9 SER 37 H 0.09 0.48 0.30 -0.55 8.46 8.78 2dn6A9 SER 37 HA -0.11 0.26 1.14 -0.75 4.49 5.02 2dn6A9 SER 37 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 2dn6A9 SER 37 HB3 -0.41 0.01 0.07 -0.04 3.93 3.57 2dn6A9 TYR 38 H -0.68 0.25 0.26 -0.55 8.29 7.57 2dn6A9 TYR 38 HA -0.18 0.10 1.18 -0.75 4.56 4.90 2dn6A9 TYR 38 HB2 -0.83 0.15 -0.10 -0.04 3.06 2.25 2dn6A9 TYR 38 HB3 -1.44 -0.06 -0.05 -0.04 2.98 1.40 2dn6A9 TYR 38 HD2 -0.22 0.01 -0.10 -0.04 7.15 6.80 2dn6A9 TYR 38 HE2 0.02 0.03 -0.07 -0.04 6.85 6.78 2dn6A9 TYR 39 H 0.37 0.30 0.19 -0.55 8.29 8.60 2dn6A9 TYR 39 HA -0.00 0.15 1.13 -0.75 4.56 5.08 2dn6A9 TYR 39 HB2 0.22 0.10 0.27 -0.04 3.06 3.61 2dn6A9 TYR 39 HB3 0.07 -0.10 0.14 -0.04 2.98 3.05 2dn6A9 TYR 39 HD2 0.11 -0.00 -0.54 -0.04 7.15 6.68 2dn6A9 TYR 39 HE2 0.04 0.06 -0.20 -0.04 6.85 6.71 2dn6A9 VAL 40 H 0.10 0.26 0.17 -0.55 8.24 8.22 2dn6A9 VAL 40 HA 0.16 0.07 0.37 -0.75 4.13 3.97 2dn6A9 VAL 40 HB 0.10 0.02 0.02 -0.04 2.12 2.22 2dn6A9 VAL 40 HG13 0.08 0.02 0.05 -0.04 0.97 1.08 2dn6A9 VAL 40 HG23 0.09 -0.03 0.04 -0.04 0.95 1.02 2dn6A9 SER 41 H 0.20 -0.04 -0.59 -0.55 8.46 7.48 2dn6A9 SER 41 HA 0.24 0.27 0.98 -0.75 4.49 5.22 2dn6A9 SER 41 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 2dn6A9 SER 41 HB3 0.07 0.12 -0.02 -0.04 3.93 4.06 2dn6A9 GLU 42 H -0.08 0.22 0.11 -0.55 8.60 8.31 2dn6A9 GLU 42 HA -1.76 0.19 0.74 -0.75 4.29 2.70 2dn6A9 GLU 42 HB2 -3.00 0.04 0.14 -0.04 2.09 -0.77 2dn6A9 GLU 42 HB3 -1.46 -0.02 0.06 -0.04 1.99 0.54 2dn6A9 GLU 42 HG2 -0.26 -0.04 0.00 -0.04 2.34 2.00 2dn6A9 GLU 42 HG3 -0.60 0.06 0.02 -0.04 2.34 1.78 2dn6A9 ASP 43 H -0.23 -0.01 -0.57 -0.55 8.40 7.05 2dn6A9 ASP 43 HA -0.24 0.31 0.84 -0.75 4.63 4.79 2dn6A9 ASP 43 HB2 -0.10 -0.12 -0.02 -0.04 2.71 2.43 2dn6A9 ASP 43 HB3 -0.11 0.09 0.02 -0.04 2.70 2.66 2dn6A9 LEU 44 H -0.23 0.07 -0.10 -0.55 8.37 7.56 2dn6A9 LEU 44 HA -1.08 0.02 0.20 -0.75 4.35 2.73 2dn6A9 LEU 44 HB2 -0.26 0.24 0.12 -0.04 1.64 1.70 2dn6A9 LEU 44 HB3 -0.62 -0.01 0.08 -0.04 1.64 1.05 2dn6A9 LEU 44 HG -0.19 -0.04 -0.67 -0.04 1.64 0.69 2dn6A9 LEU 44 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 2dn6A9 LEU 44 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.65 2dn6A9 LYS 45 H -0.08 -0.15 -0.24 -0.55 8.42 7.40 2dn6A9 LYS 45 HA -0.03 0.28 0.75 -0.75 4.32 4.56 2dn6A9 LYS 45 HB2 -0.01 -0.14 0.01 -0.04 1.87 1.70 2dn6A9 LYS 45 HB3 0.00 0.05 -0.05 -0.04 1.79 1.75 2dn6A9 LYS 45 HG2 -0.07 0.15 -0.36 -0.04 1.46 1.13 2dn6A9 LYS 45 HG3 -0.04 -0.03 -0.09 -0.04 1.46 1.26 2dn6A9 LYS 45 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 2dn6A9 LYS 45 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 2dn6A9 LYS 45 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2dn6A9 LYS 45 HE3 -0.05 0.11 -0.08 -0.04 2.99 2.92 2dn6A9 ASP 46 H 0.11 -0.09 0.05 -0.55 8.40 7.93 2dn6A9 ASP 46 HA 0.10 0.26 0.92 -0.75 4.63 5.15 2dn6A9 ASP 46 HB2 0.09 -0.16 0.14 -0.04 2.71 2.75 2dn6A9 ASP 46 HB3 0.06 0.11 0.00 -0.04 2.70 2.83 2dn6A9 LYS 47 H 0.07 0.26 0.12 -0.55 8.42 8.32 2dn6A9 LYS 47 HA -0.42 0.12 0.85 -0.75 4.32 4.11 2dn6A9 LYS 47 HB2 0.02 0.03 -0.11 -0.04 1.87 1.77 2dn6A9 LYS 47 HB3 -0.08 0.05 -0.01 -0.04 1.79 1.71 2dn6A9 LYS 47 HG2 -0.35 -0.02 -0.19 -0.04 1.46 0.86 2dn6A9 LYS 47 HG3 -0.85 -0.04 -0.01 -0.04 1.46 0.52 2dn6A9 LYS 47 HD2 -0.21 0.01 -0.12 -0.04 1.69 1.32 2dn6A9 LYS 47 HD3 -0.07 0.02 -0.10 -0.04 1.68 1.49 2dn6A9 LYS 47 HE2 -0.06 0.01 -0.13 -0.04 2.99 2.77 2dn6A9 LYS 47 HE3 -0.09 -0.02 -0.17 -0.04 2.99 2.66 2dn6A9 LYS 48 H -0.56 0.28 0.31 -0.55 8.42 7.89 2dn6A9 LYS 48 HA -0.13 0.19 0.93 -0.75 4.32 4.55 2dn6A9 LYS 48 HB2 -0.96 0.07 0.25 -0.04 1.87 1.19 2dn6A9 LYS 48 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 2dn6A9 LYS 48 HG2 -0.09 -0.15 -0.04 -0.04 1.46 1.14 2dn6A9 LYS 48 HG3 0.11 0.02 0.01 -0.04 1.46 1.57 2dn6A9 LYS 48 HD2 -0.01 0.07 0.06 -0.04 1.69 1.77 2dn6A9 LYS 48 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 2dn6A9 LYS 48 HE2 0.08 -0.00 0.02 -0.04 2.99 3.04 2dn6A9 LYS 48 HE3 0.12 0.01 0.01 -0.04 2.99 3.09 2dn6A9 GLY 49 H -0.74 0.12 0.30 -0.55 8.43 7.56 2dn6A9 GLY 49 HA2 -0.14 0.13 0.40 -0.51 4.01 3.89 2dn6A9 GLY 49 HA3 -0.10 0.09 0.37 -0.51 4.01 3.86 2dn6A9 ASP 50 H -0.01 0.26 0.16 -0.55 8.40 8.26 2dn6A9 ASP 50 HA -0.07 0.20 0.86 -0.75 4.63 4.87 2dn6A9 ASP 50 HB2 -0.01 0.02 0.02 -0.04 2.71 2.70 2dn6A9 ASP 50 HB3 -0.02 -0.01 -0.06 -0.04 2.70 2.56 2dn6A9 ILE 51 H -0.03 0.52 0.15 -0.55 8.25 8.34 2dn6A9 ILE 51 HA -0.02 0.14 0.78 -0.75 4.18 4.32 2dn6A9 ILE 51 HB -0.15 -0.04 0.18 -0.04 1.89 1.83 2dn6A9 ILE 51 HG12 -1.43 0.01 -0.13 -0.04 1.49 -0.10 2dn6A9 ILE 51 HG13 -0.23 -0.02 -0.08 -0.04 1.21 0.84 2dn6A9 ILE 51 HG23 -0.19 0.01 -0.24 -0.04 0.93 0.47 2dn6A9 ILE 51 HD13 -0.79 -0.01 -0.11 -0.04 0.88 -0.07 2dn6A9 LEU 52 H 0.05 0.23 0.07 -0.55 8.37 8.18 2dn6A9 LEU 52 HA 0.03 0.04 0.40 -0.75 4.35 4.07 2dn6A9 LEU 52 HB2 0.08 -0.06 0.16 -0.04 1.64 1.78 2dn6A9 LEU 52 HB3 0.05 0.11 0.04 -0.04 1.64 1.80 2dn6A9 LEU 52 HG 0.04 0.01 0.09 -0.04 1.64 1.75 2dn6A9 LEU 52 HD13 0.03 0.00 0.04 -0.04 0.93 0.97 2dn6A9 LEU 52 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 2dn6A9 LEU 53 H 0.03 0.14 0.21 -0.55 8.37 8.21 2dn6A9 LEU 53 HA 0.03 0.01 0.40 -0.75 4.35 4.03 2dn6A9 LEU 53 HB2 0.03 0.01 -0.17 -0.04 1.64 1.47 2dn6A9 LEU 53 HB3 0.03 0.06 -0.17 -0.04 1.64 1.52 2dn6A9 LEU 53 HG 0.02 0.02 -0.11 -0.04 1.64 1.52 2dn6A9 LEU 53 HD13 0.03 -0.02 -0.26 -0.04 0.93 0.64 2dn6A9 LEU 53 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.70 2dn6A9 ASP 54 H 0.02 0.23 0.18 -0.55 8.40 8.28 2dn6A9 ASP 54 HA 0.05 0.17 0.58 -0.75 4.63 4.67 2dn6A9 ASP 54 HB2 0.17 0.18 -0.22 -0.04 2.71 2.80 2dn6A9 ASP 54 HB3 0.20 -0.14 0.01 -0.04 2.70 2.73 2dn6A9 GLU 55 H 0.02 0.20 0.06 -0.55 8.60 8.33 2dn6A9 GLU 55 HA -0.03 0.09 0.27 -0.75 4.29 3.86 2dn6A9 GLU 55 HB2 -0.04 0.04 0.01 -0.04 2.09 2.07 2dn6A9 GLU 55 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 2dn6A9 GLU 55 HG2 0.04 -0.13 0.06 -0.04 2.34 2.26 2dn6A9 GLU 55 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.23 2dn6A9 ASN 56 H -0.13 -0.07 -0.43 -0.55 8.53 7.35 2dn6A9 ASN 56 HA -0.25 0.04 0.34 -0.75 4.76 4.14 2dn6A9 ASN 56 HB2 -1.18 -0.10 0.07 -0.04 2.88 1.63 2dn6A9 ASN 56 HB3 -1.13 -0.01 -0.06 -0.04 2.79 1.55 2dn6A9 ASN 56 HD21 -0.05 -0.08 0.01 -0.04 7.03 6.87 2dn6A9 ASN 56 HD22 0.08 0.03 -0.01 -0.04 7.74 7.79 2dn6A9 CYS 57 H -0.21 -0.04 -0.02 -0.55 8.50 7.68 2dn6A9 CYS 57 HA -0.11 0.07 0.56 -0.75 4.58 4.36 2dn6A9 CYS 57 HB2 -0.03 -0.11 0.20 -0.04 2.97 2.99 2dn6A9 CYS 57 HB3 -0.02 0.02 -0.03 -0.04 2.97 2.90 2dn6A9 CYS 58 H -0.06 0.72 0.44 -0.55 8.50 9.05 2dn6A9 CYS 58 HA -0.18 0.09 0.61 -0.75 4.58 4.34 2dn6A9 CYS 58 HB2 -0.21 -0.10 0.16 -0.04 2.97 2.78 2dn6A9 CYS 58 HB3 -0.13 0.27 -0.14 -0.04 2.97 2.92 2dn6A9 VAL 59 H -0.26 0.21 0.20 -0.55 8.24 7.84 2dn6A9 VAL 59 HA 0.03 0.15 1.12 -0.75 4.13 4.68 2dn6A9 VAL 59 HB 0.02 -0.01 -0.09 -0.04 2.12 2.00 2dn6A9 VAL 59 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 2dn6A9 VAL 59 HG23 0.13 -0.00 -0.15 -0.04 0.95 0.89 2dn6A9 GLU 60 H 0.08 0.70 0.36 -0.55 8.60 9.20 2dn6A9 GLU 60 HA 0.07 0.13 0.95 -0.75 4.29 4.68 2dn6A9 GLU 60 HB2 0.04 0.04 0.02 -0.04 2.09 2.15 2dn6A9 GLU 60 HB3 0.03 0.03 -0.12 -0.04 1.99 1.88 2dn6A9 GLU 60 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 2dn6A9 GLU 60 HG3 0.05 -0.09 -0.01 -0.04 2.34 2.25 2dn6A9 SER 61 H 0.07 0.14 0.15 -0.55 8.46 8.28 2dn6A9 SER 61 HA 0.13 0.07 0.71 -0.75 4.49 4.64 2dn6A9 SER 61 HB2 0.05 -0.02 0.12 -0.04 3.95 4.05 2dn6A9 SER 61 HB3 0.06 0.08 0.03 -0.04 3.93 4.07 2dn6A9 LEU 62 H 0.08 0.33 0.11 -0.55 8.37 8.35 2dn6A9 LEU 62 HA 0.04 0.21 0.86 -0.75 4.35 4.70 2dn6A9 LEU 62 HB2 0.04 -0.08 -0.11 -0.04 1.64 1.44 2dn6A9 LEU 62 HB3 0.04 0.04 -0.02 -0.04 1.64 1.66 2dn6A9 LEU 62 HG 0.05 -0.06 -0.10 -0.04 1.64 1.49 2dn6A9 LEU 62 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2dn6A9 LEU 62 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 2dn6A9 PRO 63 HA 0.01 0.07 0.37 -0.51 4.44 4.38 2dn6A9 PRO 63 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 2dn6A9 PRO 63 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2dn6A9 PRO 63 HG2 0.02 0.03 -0.12 -0.04 2.03 1.92 2dn6A9 PRO 63 HG3 0.01 0.06 0.02 -0.04 2.03 2.09 2dn6A9 PRO 63 HD2 0.03 0.08 0.13 -0.04 3.68 3.87 2dn6A9 PRO 63 HD3 0.02 0.20 0.15 -0.04 3.65 3.98 2dn6A9 ASP 64 H 0.00 0.12 0.13 -0.55 8.40 8.10 2dn6A9 ASP 64 HA -0.02 0.07 0.53 -0.75 4.63 4.45 2dn6A9 ASP 64 HB2 -0.02 0.02 0.04 -0.04 2.71 2.71 2dn6A9 ASP 64 HB3 -0.02 0.02 0.15 -0.04 2.70 2.81 2dn6A9 LYS 65 H -0.02 0.25 0.13 -0.55 8.42 8.22 2dn6A9 LYS 65 HA 0.01 0.15 0.82 -0.75 4.32 4.54 2dn6A9 LYS 65 HB2 0.04 -0.00 0.01 -0.04 1.87 1.87 2dn6A9 LYS 65 HB3 0.03 0.06 -0.30 -0.04 1.79 1.53 2dn6A9 LYS 65 HG2 0.06 -0.00 -0.05 -0.04 1.46 1.43 2dn6A9 LYS 65 HG3 0.11 0.03 -0.31 -0.04 1.46 1.24 2dn6A9 LYS 65 HD2 0.15 0.01 -0.12 -0.04 1.69 1.69 2dn6A9 LYS 65 HD3 0.06 0.00 -0.11 -0.04 1.68 1.60 2dn6A9 LYS 65 HE2 0.04 0.01 -0.17 -0.04 2.99 2.83 2dn6A9 LYS 65 HE3 0.08 0.01 -0.13 -0.04 2.99 2.91 2dn6A9 ASP 66 H 0.02 0.18 0.11 -0.55 8.40 8.17 2dn6A9 ASP 66 HA 0.03 0.04 0.31 -0.75 4.63 4.26 2dn6A9 ASP 66 HB2 0.09 -0.03 -0.10 -0.04 2.71 2.62 2dn6A9 ASP 66 HB3 0.09 0.15 -0.03 -0.04 2.70 2.87 2dn6A9 GLY 67 H -0.01 -0.01 -0.34 -0.55 8.43 7.53 2dn6A9 GLY 67 HA2 -0.03 -0.00 0.22 -0.51 4.01 3.69 2dn6A9 GLY 67 HA3 -0.03 0.08 0.40 -0.51 4.01 3.95 2dn6A9 LYS 68 H -0.05 -0.06 -0.25 -0.55 8.42 7.51 2dn6A9 LYS 68 HA -0.15 0.25 0.87 -0.75 4.32 4.53 2dn6A9 LYS 68 HB2 -0.10 -0.05 0.11 -0.04 1.87 1.79 2dn6A9 LYS 68 HB3 -0.23 -0.07 0.06 -0.04 1.79 1.51 2dn6A9 LYS 68 HG2 -0.20 0.14 -0.33 -0.04 1.46 1.04 2dn6A9 LYS 68 HG3 -0.33 -0.05 -0.07 -0.04 1.46 0.96 2dn6A9 LYS 68 HD2 -0.54 -0.04 0.03 -0.04 1.69 1.10 2dn6A9 LYS 68 HD3 -0.37 0.09 0.00 -0.04 1.68 1.37 2dn6A9 LYS 68 HE2 -0.93 0.03 -0.08 -0.04 2.99 1.97 2dn6A9 LYS 68 HE3 -2.16 -0.04 -0.08 -0.04 2.99 0.67 2dn6A9 LYS 69 H -0.15 0.32 0.12 -0.55 8.42 8.16 2dn6A9 LYS 69 HA -0.04 0.04 0.59 -0.75 4.32 4.15 2dn6A9 LYS 69 HB2 -0.03 -0.05 0.01 -0.04 1.87 1.76 2dn6A9 LYS 69 HB3 -0.04 0.11 -0.16 -0.04 1.79 1.66 2dn6A9 LYS 69 HG2 -0.07 0.07 -0.02 -0.04 1.46 1.40 2dn6A9 LYS 69 HG3 -0.04 -0.01 -0.07 -0.04 1.46 1.29 2dn6A9 LYS 69 HD2 -0.09 -0.21 -0.29 -0.04 1.69 1.05 2dn6A9 LYS 69 HD3 -0.08 0.06 -0.03 -0.04 1.68 1.59 2dn6A9 LYS 69 HE2 -0.04 -0.01 -0.20 -0.04 2.99 2.70 2dn6A9 LYS 69 HE3 -0.05 0.09 -0.16 -0.04 2.99 2.83 2dn6A9 CYS 70 H -0.01 0.14 0.10 -0.55 8.50 8.18 2dn6A9 CYS 70 HA 0.02 0.06 0.32 -0.75 4.58 4.23 2dn6A9 CYS 70 HB2 -0.01 0.29 -0.26 -0.04 2.97 2.95 2dn6A9 CYS 70 HB3 0.04 -0.08 0.05 -0.04 2.97 2.93 2dn6A9 LEU 71 H -0.00 0.09 -0.12 -0.55 8.37 7.78 2dn6A9 LEU 71 HA -0.07 0.05 0.72 -0.75 4.35 4.29 2dn6A9 LEU 71 HB2 -0.02 0.19 -0.02 -0.04 1.64 1.75 2dn6A9 LEU 71 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.57 2dn6A9 LEU 71 HG -0.20 -0.06 -0.16 -0.04 1.64 1.18 2dn6A9 LEU 71 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 2dn6A9 LEU 71 HD23 -0.44 0.00 -0.00 -0.04 0.89 0.41 2dn6A9 PHE 72 H -0.25 0.44 0.33 -0.55 8.34 8.31 2dn6A9 PHE 72 HA 0.00 -0.02 0.75 -0.75 4.62 4.60 2dn6A9 PHE 72 HB2 -0.00 0.02 -0.02 -0.04 3.15 3.10 2dn6A9 PHE 72 HB3 -0.01 0.07 -0.26 -0.04 3.06 2.81 2dn6A9 PHE 72 HD2 -0.07 0.03 -0.24 -0.04 7.28 6.96 2dn6A9 PHE 72 HE2 -0.29 -0.04 -0.24 -0.04 7.38 6.76 2dn6A9 PHE 72 HZ -0.80 -0.02 -0.22 -0.04 7.32 6.23 2dn6A9 LEU 73 H 0.11 0.61 0.35 -0.55 8.37 8.89 2dn6A9 LEU 73 HA -0.08 0.06 1.21 -0.75 4.35 4.79 2dn6A9 LEU 73 HB2 -0.02 -0.05 -0.00 -0.04 1.64 1.53 2dn6A9 LEU 73 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 2dn6A9 LEU 73 HG 0.00 0.18 -0.09 -0.04 1.64 1.69 2dn6A9 LEU 73 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2dn6A9 LEU 73 HD23 0.02 -0.01 -0.45 -0.04 0.89 0.41 2dn6A9 VAL 74 H 0.06 0.76 0.43 -0.55 8.24 8.94 2dn6A9 VAL 74 HA 0.08 0.12 1.12 -0.75 4.13 4.69 2dn6A9 VAL 74 HB 0.12 -0.03 0.14 -0.04 2.12 2.31 2dn6A9 VAL 74 HG13 0.04 0.03 -0.21 -0.04 0.97 0.79 2dn6A9 VAL 74 HG23 0.14 -0.02 -0.17 -0.04 0.95 0.85 2dn6A9 LYS 75 H 0.03 0.57 0.36 -0.55 8.42 8.82 2dn6A9 LYS 75 HA 0.06 0.09 0.99 -0.75 4.32 4.71 2dn6A9 LYS 75 HB2 0.02 -0.06 -0.03 -0.04 1.87 1.75 2dn6A9 LYS 75 HB3 -0.01 0.02 0.02 -0.04 1.79 1.79 2dn6A9 LYS 75 HG2 0.00 0.12 -0.11 -0.04 1.46 1.43 2dn6A9 LYS 75 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2dn6A9 LYS 75 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 2dn6A9 LYS 75 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 2dn6A9 LYS 75 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 2dn6A9 LYS 75 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.79 2dn6A9 CYS 76 H 0.08 0.42 0.21 -0.55 8.50 8.66 2dn6A9 CYS 76 HA -0.02 0.14 0.88 -0.75 4.58 4.82 2dn6A9 CYS 76 HB2 0.21 0.24 -0.03 -0.04 2.97 3.34 2dn6A9 CYS 76 HB3 0.18 -0.19 0.08 -0.04 2.97 3.00 2dn6A9 PHE 77 H 0.06 0.10 0.08 -0.55 8.34 8.02 2dn6A9 PHE 77 HA 0.02 0.08 0.30 -0.75 4.62 4.27 2dn6A9 PHE 77 HB2 0.04 -0.09 0.18 -0.04 3.15 3.23 2dn6A9 PHE 77 HB3 0.02 0.06 0.03 -0.04 3.06 3.13 2dn6A9 PHE 77 HD2 0.02 0.03 0.05 -0.04 7.28 7.33 2dn6A9 PHE 77 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 2dn6A9 PHE 77 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 2dn6A9 ASP 78 H 0.22 -0.14 -0.03 -0.55 8.40 7.91 2dn6A9 ASP 78 HA 0.08 0.27 0.92 -0.75 4.63 5.15 2dn6A9 ASP 78 HB2 0.08 -0.08 0.04 -0.04 2.71 2.72 2dn6A9 ASP 78 HB3 0.05 0.00 -0.02 -0.04 2.70 2.69 2dn6A9 LYS 79 H 0.14 -0.19 0.02 -0.55 8.42 7.84 2dn6A9 LYS 79 HA -0.00 0.15 0.61 -0.75 4.32 4.32 2dn6A9 LYS 79 HB2 0.23 -0.09 0.08 -0.04 1.87 2.05 2dn6A9 LYS 79 HB3 0.25 0.08 -0.05 -0.04 1.79 2.03 2dn6A9 LYS 79 HG2 0.14 0.03 0.02 -0.04 1.46 1.60 2dn6A9 LYS 79 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 2dn6A9 LYS 79 HD2 0.13 -0.06 0.04 -0.04 1.69 1.76 2dn6A9 LYS 79 HD3 0.08 0.04 0.01 -0.04 1.68 1.77 2dn6A9 LYS 79 HE2 0.03 0.09 -0.13 -0.04 2.99 2.94 2dn6A9 LYS 79 HE3 0.07 -0.27 -0.17 -0.04 2.99 2.59 2dn6A9 THR 80 H -0.22 0.19 0.20 -0.55 8.28 7.91 2dn6A9 THR 80 HA 0.12 0.19 0.94 -0.75 4.39 4.88 2dn6A9 THR 80 HB -0.05 -0.00 -0.01 -0.04 4.32 4.21 2dn6A9 THR 80 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 2dn6A9 PHE 81 H 0.17 0.70 0.26 -0.55 8.34 8.91 2dn6A9 PHE 81 HA -0.07 0.13 0.79 -0.75 4.62 4.72 2dn6A9 PHE 81 HB2 -0.00 -0.01 0.03 -0.04 3.15 3.13 2dn6A9 PHE 81 HB3 -0.05 0.01 -0.07 -0.04 3.06 2.91 2dn6A9 PHE 81 HD2 -0.01 -0.00 -0.29 -0.04 7.28 6.94 2dn6A9 PHE 81 HE2 0.13 -0.05 -0.18 -0.04 7.38 7.24 2dn6A9 PHE 81 HZ 0.10 -0.02 -0.11 -0.04 7.32 7.26 2dn6A9 GLU 82 H -0.11 0.24 0.12 -0.55 8.60 8.31 2dn6A9 GLU 82 HA -0.11 0.10 1.09 -0.75 4.29 4.62 2dn6A9 GLU 82 HB2 -0.14 0.01 0.01 -0.04 2.09 1.94 2dn6A9 GLU 82 HB3 -0.29 -0.02 0.18 -0.04 1.99 1.81 2dn6A9 GLU 82 HG2 0.07 -0.01 -0.16 -0.04 2.34 2.20 2dn6A9 GLU 82 HG3 -0.02 0.02 -0.00 -0.04 2.34 2.29 2dn6A9 ILE 83 H -0.42 0.47 0.41 -0.55 8.25 8.16 2dn6A9 ILE 83 HA -0.20 0.21 1.02 -0.75 4.18 4.46 2dn6A9 ILE 83 HB -1.23 0.03 -0.03 -0.04 1.89 0.63 2dn6A9 ILE 83 HG12 -0.99 0.03 -0.24 -0.04 1.49 0.25 2dn6A9 ILE 83 HG13 -0.35 -0.14 -0.71 -0.04 1.21 -0.03 2dn6A9 ILE 83 HG23 -0.68 0.00 -0.24 -0.04 0.93 -0.03 2dn6A9 ILE 83 HD13 -0.50 -0.00 -0.19 -0.04 0.88 0.15 2dn6A9 SER 84 H -0.16 0.57 0.27 -0.55 8.46 8.60 2dn6A9 SER 84 HA -0.41 0.07 1.08 -0.75 4.49 4.48 2dn6A9 SER 84 HB2 -1.30 -0.03 -0.01 -0.04 3.95 2.57 2dn6A9 SER 84 HB3 -0.46 -0.05 0.17 -0.04 3.93 3.55 2dn6A9 ALA 85 H -0.03 0.29 0.22 -0.55 8.40 8.34 2dn6A9 ALA 85 HA 0.02 0.04 0.61 -0.75 4.34 4.26 2dn6A9 ALA 85 HB3 0.17 0.03 0.06 -0.04 1.41 1.63 2dn6A9 SER 86 H 0.05 0.03 0.17 -0.55 8.46 8.16 2dn6A9 SER 86 HA -0.02 0.21 0.65 -0.75 4.49 4.57 2dn6A9 SER 86 HB2 0.07 -0.12 0.21 -0.04 3.95 4.07 2dn6A9 SER 86 HB3 0.04 0.03 0.03 -0.04 3.93 3.99 2dn6A9 ASP 87 H 0.06 0.01 0.17 -0.55 8.40 8.09 2dn6A9 ASP 87 HA 0.01 0.33 0.89 -0.75 4.63 5.11 2dn6A9 ASP 87 HB2 0.02 0.18 0.02 -0.04 2.71 2.89 2dn6A9 ASP 87 HB3 0.04 -0.03 0.09 -0.04 2.70 2.76 2dn6A9 LYS 88 H 0.01 0.26 0.12 -0.55 8.42 8.26 2dn6A9 LYS 88 HA 0.02 0.09 0.33 -0.75 4.32 4.00 2dn6A9 LYS 88 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 2dn6A9 LYS 88 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2dn6A9 LYS 88 HG2 0.00 0.01 -0.01 -0.04 1.46 1.43 2dn6A9 LYS 88 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 2dn6A9 LYS 88 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 2dn6A9 LYS 88 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2dn6A9 LYS 88 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 2dn6A9 LYS 88 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2dn6A9 LYS 89 H 0.02 0.05 -0.38 -0.55 8.42 7.55 2dn6A9 LYS 89 HA 0.01 0.09 0.37 -0.75 4.32 4.04 2dn6A9 LYS 89 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 2dn6A9 LYS 89 HB3 0.03 -0.08 0.08 -0.04 1.79 1.77 2dn6A9 LYS 89 HG2 0.00 0.02 -0.16 -0.04 1.46 1.28 2dn6A9 LYS 89 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 2dn6A9 LYS 89 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2dn6A9 LYS 89 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2dn6A9 LYS 89 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dn6A9 LYS 89 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 2dn6A9 LYS 90 H 0.07 0.07 -0.07 -0.55 8.42 7.94 2dn6A9 LYS 90 HA 0.14 0.08 0.37 -0.75 4.32 4.15 2dn6A9 LYS 90 HB2 0.14 -0.13 0.24 -0.04 1.87 2.08 2dn6A9 LYS 90 HB3 0.35 0.04 -0.01 -0.04 1.79 2.13 2dn6A9 LYS 90 HG2 0.32 0.07 0.02 -0.04 1.46 1.83 2dn6A9 LYS 90 HG3 0.12 0.00 0.05 -0.04 1.46 1.59 2dn6A9 LYS 90 HD2 0.16 -0.07 0.10 -0.04 1.69 1.83 2dn6A9 LYS 90 HD3 0.16 0.09 0.04 -0.04 1.68 1.93 2dn6A9 LYS 90 HE2 0.08 -0.09 0.12 -0.04 2.99 3.06 2dn6A9 LYS 90 HE3 0.08 0.01 0.07 -0.04 2.99 3.12 2dn6A9 LYS 91 H 0.09 0.48 -0.12 -0.55 8.42 8.32 2dn6A9 LYS 91 HA -0.05 0.00 0.29 -0.75 4.32 3.81 2dn6A9 LYS 91 HB2 0.07 0.03 0.00 -0.04 1.87 1.93 2dn6A9 LYS 91 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 2dn6A9 LYS 91 HG2 0.12 -0.01 -0.13 -0.04 1.46 1.39 2dn6A9 LYS 91 HG3 0.08 -0.06 -0.12 -0.04 1.46 1.33 2dn6A9 LYS 91 HD2 0.01 -0.01 -0.18 -0.04 1.69 1.47 2dn6A9 LYS 91 HD3 -0.04 -0.05 -0.52 -0.04 1.68 1.03 2dn6A9 LYS 91 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 2dn6A9 LYS 91 HE3 0.08 0.13 -0.10 -0.04 2.99 3.07 2dn6A9 GLN 92 H 0.01 0.56 -0.19 -0.55 8.47 8.31 2dn6A9 GLN 92 HA -0.03 0.01 0.43 -0.75 4.36 4.01 2dn6A9 GLN 92 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.19 2dn6A9 GLN 92 HB3 -0.01 0.09 0.22 -0.04 2.02 2.27 2dn6A9 GLN 92 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 2dn6A9 GLN 92 HG3 -0.04 -0.00 -0.33 -0.04 2.39 1.99 2dn6A9 GLN 92 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.89 2dn6A9 GLN 92 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2dn6A9 GLU 93 H -0.02 0.53 0.11 -0.55 8.60 8.68 2dn6A9 GLU 93 HA -0.09 -0.02 0.33 -0.75 4.29 3.77 2dn6A9 GLU 93 HB2 -0.09 0.04 0.15 -0.04 2.09 2.15 2dn6A9 GLU 93 HB3 -0.21 -0.02 -0.01 -0.04 1.99 1.71 2dn6A9 GLU 93 HG2 -0.07 -0.04 0.08 -0.04 2.34 2.27 2dn6A9 GLU 93 HG3 -0.04 0.11 0.06 -0.04 2.34 2.42 2dn6A9 TRP 94 H 0.07 0.74 -0.43 -0.55 7.97 7.81 2dn6A9 TRP 94 HA -0.15 -0.03 0.39 -0.75 4.62 4.07 2dn6A9 TRP 94 HB2 -0.44 0.24 0.07 -0.04 3.23 3.06 2dn6A9 TRP 94 HB3 -0.54 -0.04 -0.09 -0.04 3.23 2.52 2dn6A9 TRP 94 HD1 -0.10 -0.02 -0.16 -0.04 7.22 6.89 2dn6A9 TRP 94 HE1 -0.07 -0.05 -0.13 -0.04 10.20 9.92 2dn6A9 TRP 94 HE3 -0.11 0.00 -0.10 -0.04 7.59 7.34 2dn6A9 TRP 94 HZ2 -0.19 -0.05 -0.13 -0.04 7.44 7.03 2dn6A9 TRP 94 HZ3 -0.00 -0.03 -0.16 -0.04 7.13 6.90 2dn6A9 TRP 94 HH2 -0.07 0.26 -0.13 -0.04 7.19 7.22 2dn6A9 ILE 95 H -0.16 0.59 0.10 -0.55 8.25 8.23 2dn6A9 ILE 95 HA -0.06 -0.05 0.33 -0.75 4.18 3.64 2dn6A9 ILE 95 HB -0.06 0.05 0.19 -0.04 1.89 2.03 2dn6A9 ILE 95 HG12 -0.26 -0.08 -0.04 -0.04 1.49 1.07 2dn6A9 ILE 95 HG13 -0.42 0.34 0.12 -0.04 1.21 1.21 2dn6A9 ILE 95 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.78 2dn6A9 ILE 95 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 2dn6A9 GLN 96 H -0.03 0.77 -0.14 -0.55 8.47 8.52 2dn6A9 GLN 96 HA -0.01 -0.02 0.35 -0.75 4.36 3.93 2dn6A9 GLN 96 HB2 -0.06 0.10 -0.03 -0.04 2.15 2.12 2dn6A9 GLN 96 HB3 -0.05 -0.02 -0.06 -0.04 2.02 1.85 2dn6A9 GLN 96 HG2 -0.05 -0.02 -0.00 -0.04 2.40 2.28 2dn6A9 GLN 96 HG3 -0.04 -0.00 -0.08 -0.04 2.39 2.22 2dn6A9 GLN 96 HE21 -0.06 0.00 -0.02 -0.04 6.97 6.85 2dn6A9 GLN 96 HE22 -0.05 -0.00 -0.02 -0.04 7.69 7.57 2dn6A9 ALA 97 H -0.06 0.57 -0.22 -0.55 8.40 8.14 2dn6A9 ALA 97 HA -0.06 -0.02 0.43 -0.75 4.34 3.93 2dn6A9 ALA 97 HB3 -0.16 0.02 0.15 -0.04 1.41 1.38 2dn6A9 ILE 98 H 0.03 0.73 0.03 -0.55 8.25 8.49 2dn6A9 ILE 98 HA 0.05 0.02 0.34 -0.75 4.18 3.83 2dn6A9 ILE 98 HB 0.06 0.04 0.06 -0.04 1.89 2.01 2dn6A9 ILE 98 HG12 0.19 -0.05 -0.06 -0.04 1.49 1.53 2dn6A9 ILE 98 HG13 0.17 0.12 0.04 -0.04 1.21 1.50 2dn6A9 ILE 98 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.74 2dn6A9 ILE 98 HD13 0.21 -0.04 -0.20 -0.04 0.88 0.81 2dn6A9 HIS 99 H 0.12 0.77 -0.04 -0.55 8.41 8.71 2dn6A9 HIS 99 HA 0.02 -0.02 0.37 -0.75 4.63 4.26 2dn6A9 HIS 99 HB2 0.00 0.15 0.13 -0.04 3.26 3.50 2dn6A9 HIS 99 HB3 0.00 0.03 0.10 -0.04 3.20 3.28 2dn6A9 HIS 99 HD2 0.06 -0.04 -0.03 -0.04 6.97 6.91 2dn6A9 HIS 99 HE1 0.02 0.01 0.07 -0.04 7.75 7.80 2dn6A9 SER 100 H 0.10 0.61 -0.16 -0.55 8.46 8.46 2dn6A9 SER 100 HA 0.07 -0.04 0.44 -0.75 4.49 4.21 2dn6A9 SER 100 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.96 2dn6A9 SER 100 HB3 -0.01 0.19 0.24 -0.04 3.93 4.30 2dn6A9 THR 101 H 0.04 0.70 -0.03 -0.55 8.28 8.44 2dn6A9 THR 101 HA 0.03 -0.03 0.39 -0.75 4.39 4.02 2dn6A9 THR 101 HB 0.03 0.08 0.09 -0.04 4.32 4.49 2dn6A9 THR 101 HG23 0.02 -0.06 0.02 -0.04 1.22 1.16 2dn6A9 ILE 102 H 0.06 0.47 -0.50 -0.55 8.25 7.74 2dn6A9 ILE 102 HA 0.03 -0.01 0.42 -0.75 4.18 3.87 2dn6A9 ILE 102 HB 0.01 0.16 0.14 -0.04 1.89 2.16 2dn6A9 ILE 102 HG12 -0.00 -0.17 -0.15 -0.04 1.49 1.13 2dn6A9 ILE 102 HG13 0.02 0.07 -0.09 -0.04 1.21 1.17 2dn6A9 ILE 102 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 2dn6A9 ILE 102 HD13 -0.06 -0.02 -0.29 -0.04 0.88 0.46 2dn6A9 HIS 103 H 0.18 0.58 0.11 -0.55 8.41 8.74 2dn6A9 HIS 103 HA 0.04 -0.01 0.41 -0.75 4.63 4.32 2dn6A9 HIS 103 HB2 0.09 0.01 0.16 -0.04 3.26 3.49 2dn6A9 HIS 103 HB3 0.04 0.15 0.24 -0.04 3.20 3.59 2dn6A9 HIS 103 HD2 0.03 -0.00 0.02 -0.04 6.97 6.97 2dn6A9 HIS 103 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 2dn6A9 LEU 104 H 0.16 0.55 -0.34 -0.55 8.37 8.18 2dn6A9 LEU 104 HA 0.18 -0.03 0.37 -0.75 4.35 4.12 2dn6A9 LEU 104 HB2 0.06 0.23 0.06 -0.04 1.64 1.95 2dn6A9 LEU 104 HB3 0.06 -0.09 0.07 -0.04 1.64 1.63 2dn6A9 LEU 104 HG 0.06 0.26 0.02 -0.04 1.64 1.94 2dn6A9 LEU 104 HD13 0.02 -0.02 0.02 -0.04 0.93 0.90 2dn6A9 LEU 104 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 2dn6A9 LEU 105 H 0.05 0.52 -0.34 -0.55 8.37 8.06 2dn6A9 LEU 105 HA 0.03 0.04 0.56 -0.75 4.35 4.22 2dn6A9 LEU 105 HB2 0.02 0.22 0.15 -0.04 1.64 2.00 2dn6A9 LEU 105 HB3 0.03 -0.16 0.06 -0.04 1.64 1.53 2dn6A9 LEU 105 HG 0.03 0.08 0.05 -0.04 1.64 1.76 2dn6A9 LEU 105 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.68 2dn6A9 LEU 105 HD23 0.03 -0.02 0.05 -0.04 0.89 0.92 2dn6A9 LYS 106 H -0.02 0.43 -0.07 -0.55 8.42 8.21 2dn6A9 LYS 106 HA -0.03 -0.06 0.40 -0.75 4.32 3.87 2dn6A9 LYS 106 HB2 -0.24 0.17 0.18 -0.04 1.87 1.94 2dn6A9 LYS 106 HB3 -0.12 -0.05 0.05 -0.04 1.79 1.63 2dn6A9 LYS 106 HG2 -0.06 -0.09 0.08 -0.04 1.46 1.35 2dn6A9 LYS 106 HG3 -0.05 0.13 -0.01 -0.04 1.46 1.49 2dn6A9 LYS 106 HD2 -0.22 -0.03 0.08 -0.04 1.69 1.48 2dn6A9 LYS 106 HD3 -0.08 -0.03 0.03 -0.04 1.68 1.55 2dn6A9 LYS 106 HE2 -0.03 0.25 0.02 -0.04 2.99 3.19 2dn6A9 LYS 106 HE3 0.03 -0.07 -0.19 -0.04 2.99 2.72 2dn6A9 LEU 107 H -0.04 0.36 -0.31 -0.55 8.37 7.83 2dn6A9 LEU 107 HA -0.03 -0.03 0.33 -0.75 4.35 3.86 2dn6A9 LEU 107 HB2 0.03 0.27 0.13 -0.04 1.64 2.03 2dn6A9 LEU 107 HB3 0.02 -0.06 -0.08 -0.04 1.64 1.48 2dn6A9 LEU 107 HG 0.07 -0.04 0.03 -0.04 1.64 1.66 2dn6A9 LEU 107 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 2dn6A9 LEU 107 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 2dn6A9 GLY 108 H 0.01 0.19 -0.25 -0.55 8.43 7.83 2dn6A9 GLY 108 HA2 0.01 0.06 0.29 -0.51 4.01 3.87 2dn6A9 GLY 108 HA3 0.01 0.13 0.84 -0.51 4.01 4.48 2dn6A9 SER 109 H 0.02 0.09 0.12 -0.55 8.46 8.14 2dn6A9 SER 109 HA 0.01 0.16 0.75 -0.75 4.49 4.66 2dn6A9 SER 109 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 2dn6A9 SER 109 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 2dn6A9 SER 110 H 0.01 0.11 0.15 -0.55 8.46 8.18 2dn6A9 SER 110 HA 0.01 -0.00 0.35 -0.75 4.49 4.09 2dn6A9 SER 110 HB2 0.02 0.19 -0.23 -0.04 3.95 3.89 2dn6A9 SER 110 HB3 0.01 -0.01 0.26 -0.04 3.93 4.15 2dn6A9 GLY 111 H 0.01 0.05 -0.18 -0.55 8.43 7.76 2dn6A9 GLY 111 HA2 0.01 0.11 0.65 -0.51 4.01 4.27 2dn6A9 GLY 111 HA3 0.01 0.09 0.22 -0.51 4.01 3.82 2dn6A9 PRO 112 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2dn6A9 PRO 112 HB2 0.01 0.09 -0.09 -0.04 2.28 2.25 2dn6A9 PRO 112 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2dn6A9 PRO 112 HG2 0.01 0.05 -0.02 -0.04 2.03 2.04 2dn6A9 PRO 112 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2dn6A9 PRO 112 HD2 0.01 0.16 0.14 -0.04 3.68 3.95 2dn6A9 PRO 112 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 2dn6A9 SER 113 H 0.01 0.08 0.13 -0.55 8.46 8.13 2dn6A9 SER 113 HA 0.01 0.02 0.51 -0.75 4.49 4.27 2dn6A9 SER 113 HB2 0.00 -0.07 0.21 -0.04 3.95 4.06 2dn6A9 SER 113 HB3 0.00 0.13 0.08 -0.04 3.93 4.11 2dn6A9 SER 114 H 0.01 0.14 0.27 -0.55 8.46 8.33 2dn6A9 SER 114 HA 0.01 0.01 0.31 -0.75 4.49 4.07 2dn6A9 SER 114 HB2 0.01 0.13 0.17 -0.04 3.95 4.22 2dn6A9 SER 114 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 2dn6A9 GLY 115 H 0.00 0.05 0.08 -0.55 8.43 8.02 2dn6A9 GLY 115 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 2dn6A9 GLY 115 HA3 0.00 0.13 0.33 -0.51 4.01 3.97