============================================================================= 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 2.607 15.585 -4.094 -99.200 -91.000 HIS 19 0.900 12.997 3.149 -11.882 -99.200 -91.000 TRP 24 1.040 13.604 4.865 -1.292 -99.200 -91.000 TRP6 24 1.020 11.725 3.908 -0.236 -99.200 -91.000 TRP 28 1.040 -2.175 12.708 -4.725 -99.200 -91.000 TRP6 28 1.020 -1.600 14.218 -3.006 -99.200 -91.000 PHE 29 1.000 1.641 5.612 -3.367 -99.200 -91.000 TYR 38 0.840 1.169 3.752 -7.817 -99.200 -91.000 TYR 39 0.840 -4.792 8.936 -9.845 -99.200 -91.000 PHE 72 1.000 3.952 3.385 4.290 -99.200 -91.000 PHE 77 1.000 -4.556 -12.548 -3.334 -99.200 -91.000 PHE 81 1.000 1.944 -1.706 -5.366 -99.200 -91.000 TRP 94 1.040 -0.101 7.839 4.264 -99.200 -91.000 TRP6 94 1.020 -1.279 7.333 2.284 -99.200 -91.000 HIS 99 0.900 -3.635 -4.070 10.091 -99.200 -91.000 HIS 103 0.900 -12.310 -5.551 10.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn6A12 GLY 1 HA2 -0.01 -0.08 0.19 -0.51 4.01 3.60 2dn6A12 GLY 1 HA3 -0.00 0.01 0.11 -0.51 4.01 3.61 2dn6A12 SER 2 H -0.01 0.07 0.07 -0.55 8.46 8.05 2dn6A12 SER 2 HA -0.02 0.04 0.51 -0.75 4.49 4.26 2dn6A12 SER 2 HB2 -0.02 -0.02 -0.03 -0.04 3.95 3.84 2dn6A12 SER 2 HB3 -0.02 0.02 0.08 -0.04 3.93 3.98 2dn6A12 SER 3 H -0.02 0.01 0.24 -0.55 8.46 8.14 2dn6A12 SER 3 HA -0.00 0.19 0.90 -0.75 4.49 4.82 2dn6A12 SER 3 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 2dn6A12 SER 3 HB3 -0.00 0.07 -0.09 -0.04 3.93 3.87 2dn6A12 GLY 4 H -0.03 -0.10 0.15 -0.55 8.43 7.90 2dn6A12 GLY 4 HA2 -0.02 0.57 0.84 -0.51 4.01 4.89 2dn6A12 GLY 4 HA3 -0.05 0.09 0.56 -0.51 4.01 4.09 2dn6A12 SER 5 H -0.01 0.14 -0.55 -0.55 8.46 7.49 2dn6A12 SER 5 HA -0.01 0.25 0.90 -0.75 4.49 4.86 2dn6A12 SER 5 HB2 -0.02 -0.03 -0.18 -0.04 3.95 3.69 2dn6A12 SER 5 HB3 -0.01 -0.01 -0.10 -0.04 3.93 3.78 2dn6A12 SER 6 H -0.00 0.07 -0.07 -0.55 8.46 7.92 2dn6A12 SER 6 HA 0.00 0.16 0.61 -0.75 4.49 4.51 2dn6A12 SER 6 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2dn6A12 SER 6 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2dn6A12 GLY 7 H 0.00 0.37 -0.81 -0.55 8.43 7.45 2dn6A12 GLY 7 HA2 0.02 0.00 0.18 -0.51 4.01 3.70 2dn6A12 GLY 7 HA3 0.02 0.14 0.90 -0.51 4.01 4.57 2dn6A12 VAL 8 H 0.04 0.11 0.02 -0.55 8.24 7.87 2dn6A12 VAL 8 HA 0.04 -0.07 0.23 -0.75 4.13 3.58 2dn6A12 VAL 8 HB 0.06 0.03 -0.02 -0.04 2.12 2.16 2dn6A12 VAL 8 HG13 0.07 -0.00 -0.32 -0.04 0.97 0.67 2dn6A12 VAL 8 HG23 0.10 -0.01 -0.02 -0.04 0.95 0.98 2dn6A12 LEU 9 H -0.00 0.25 0.24 -0.55 8.37 8.31 2dn6A12 LEU 9 HA -0.05 0.06 0.65 -0.75 4.35 4.27 2dn6A12 LEU 9 HB2 -0.08 0.09 0.24 -0.04 1.64 1.86 2dn6A12 LEU 9 HB3 -0.08 -0.06 0.08 -0.04 1.64 1.54 2dn6A12 LEU 9 HG -0.01 -0.11 0.10 -0.04 1.64 1.58 2dn6A12 LEU 9 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.65 2dn6A12 LEU 9 HD23 -0.02 0.05 0.02 -0.04 0.89 0.89 2dn6A12 LYS 10 H -0.13 0.33 0.24 -0.55 8.42 8.32 2dn6A12 LYS 10 HA -0.25 0.23 0.89 -0.75 4.32 4.43 2dn6A12 LYS 10 HB2 -0.50 0.04 -0.07 -0.04 1.87 1.29 2dn6A12 LYS 10 HB3 -1.01 -0.08 -0.03 -0.04 1.79 0.62 2dn6A12 LYS 10 HG2 -0.87 -0.06 -0.01 -0.04 1.46 0.48 2dn6A12 LYS 10 HG3 -0.53 0.08 0.03 -0.04 1.46 1.00 2dn6A12 LYS 10 HD2 -0.89 0.06 -0.13 -0.04 1.69 0.70 2dn6A12 LYS 10 HD3 -2.95 -0.05 -0.11 -0.04 1.68 -1.47 2dn6A12 LYS 10 HE2 -0.88 -0.03 -0.17 -0.04 2.99 1.87 2dn6A12 LYS 10 HE3 -1.04 -0.04 -0.08 -0.04 2.99 1.79 2dn6A12 GLN 11 H -0.25 0.25 0.12 -0.55 8.47 8.05 2dn6A12 GLN 11 HA -0.16 0.28 0.73 -0.75 4.36 4.46 2dn6A12 GLN 11 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2dn6A12 GLN 11 HB3 0.09 0.06 -0.17 -0.04 2.02 1.96 2dn6A12 GLN 11 HG2 0.06 -0.04 -0.02 -0.04 2.40 2.36 2dn6A12 GLN 11 HG3 0.43 -0.03 -0.09 -0.04 2.39 2.66 2dn6A12 GLN 11 HE21 0.66 -0.04 -0.09 -0.04 6.97 7.47 2dn6A12 GLN 11 HE22 0.22 0.03 -0.09 -0.04 7.69 7.81 2dn6A12 GLY 12 H -0.88 0.37 0.31 -0.55 8.43 7.68 2dn6A12 GLY 12 HA2 -0.70 0.09 0.45 -0.51 4.01 3.34 2dn6A12 GLY 12 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 2dn6A12 TYR 13 H 0.25 0.16 0.12 -0.55 8.29 8.28 2dn6A12 TYR 13 HA 0.31 0.14 0.59 -0.75 4.56 4.86 2dn6A12 TYR 13 HB2 0.29 -0.02 0.20 -0.04 3.06 3.49 2dn6A12 TYR 13 HB3 0.23 0.05 0.02 -0.04 2.98 3.24 2dn6A12 TYR 13 HD2 0.41 0.04 -0.09 -0.04 7.15 7.47 2dn6A12 TYR 13 HE2 0.17 0.04 0.04 -0.04 6.85 7.06 2dn6A12 MET 14 H 0.23 0.53 0.34 -0.55 8.47 9.03 2dn6A12 MET 14 HA -0.02 0.20 0.92 -0.75 4.52 4.87 2dn6A12 MET 14 HB2 -0.50 0.05 -0.03 -0.04 2.15 1.62 2dn6A12 MET 14 HB3 -0.45 0.01 -0.02 -0.04 2.03 1.53 2dn6A12 MET 14 HG2 -0.35 -0.02 -0.30 -0.04 2.63 1.91 2dn6A12 MET 14 HG3 -0.43 0.06 -0.22 -0.04 2.56 1.93 2dn6A12 MET 14 HE3 -1.72 -0.00 -0.15 -0.04 2.10 0.19 2dn6A12 MET 15 H -0.06 0.52 0.25 -0.55 8.47 8.63 2dn6A12 MET 15 HA 0.20 0.23 0.83 -0.75 4.52 5.02 2dn6A12 MET 15 HB2 -0.01 0.08 0.15 -0.04 2.15 2.33 2dn6A12 MET 15 HB3 0.32 -0.01 -0.12 -0.04 2.03 2.18 2dn6A12 MET 15 HG2 0.14 -0.03 -0.26 -0.04 2.63 2.44 2dn6A12 MET 15 HG3 0.05 0.01 -0.17 -0.04 2.56 2.41 2dn6A12 MET 15 HE3 0.18 -0.02 -0.33 -0.04 2.10 1.88 2dn6A12 LYS 16 H 0.21 0.43 0.18 -0.55 8.42 8.69 2dn6A12 LYS 16 HA 0.03 0.34 1.10 -0.75 4.32 5.04 2dn6A12 LYS 16 HB2 0.14 -0.07 -0.11 -0.04 1.87 1.79 2dn6A12 LYS 16 HB3 0.15 0.02 0.03 -0.04 1.79 1.95 2dn6A12 LYS 16 HG2 -0.13 0.05 -0.36 -0.04 1.46 0.98 2dn6A12 LYS 16 HG3 -0.06 -0.00 -0.12 -0.04 1.46 1.23 2dn6A12 LYS 16 HD2 0.12 -0.05 -0.14 -0.04 1.69 1.58 2dn6A12 LYS 16 HD3 -0.07 -0.01 -0.13 -0.04 1.68 1.43 2dn6A12 LYS 16 HE2 -0.20 -0.04 -0.08 -0.04 2.99 2.63 2dn6A12 LYS 16 HE3 -0.16 0.00 -0.19 -0.04 2.99 2.59 2dn6A12 LYS 17 H -0.45 0.67 0.31 -0.55 8.42 8.39 2dn6A12 LYS 17 HA -0.58 0.18 0.94 -0.75 4.32 4.12 2dn6A12 LYS 17 HB2 -2.18 -0.04 0.01 -0.04 1.87 -0.38 2dn6A12 LYS 17 HB3 -0.73 -0.03 0.14 -0.04 1.79 1.13 2dn6A12 LYS 17 HG2 -0.56 0.19 -0.17 -0.04 1.46 0.88 2dn6A12 LYS 17 HG3 -1.16 0.12 -0.16 -0.04 1.46 0.23 2dn6A12 LYS 17 HD2 -0.63 -0.12 -0.13 -0.04 1.69 0.76 2dn6A12 LYS 17 HD3 -1.49 -0.04 -0.13 -0.04 1.68 -0.01 2dn6A12 LYS 17 HE2 -0.15 -0.07 -0.09 -0.04 2.99 2.64 2dn6A12 LYS 17 HE3 -0.38 -0.01 -0.08 -0.04 2.99 2.48 2dn6A12 GLY 18 H -0.16 0.20 0.15 -0.55 8.43 8.07 2dn6A12 GLY 18 HA2 -0.21 0.16 0.80 -0.51 4.01 4.25 2dn6A12 GLY 18 HA3 -0.15 -0.06 0.33 -0.51 4.01 3.62 2dn6A12 HIS 19 H -0.01 0.05 0.12 -0.55 8.41 8.02 2dn6A12 HIS 19 HA -0.08 -0.06 0.37 -0.75 4.63 4.11 2dn6A12 HIS 19 HB2 -0.08 0.13 0.08 -0.04 3.26 3.35 2dn6A12 HIS 19 HB3 -0.06 -0.08 0.03 -0.04 3.20 3.06 2dn6A12 HIS 19 HD2 -0.03 -0.01 0.03 -0.04 6.97 6.92 2dn6A12 HIS 19 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 2dn6A12 ARG 20 H -0.04 0.03 0.18 -0.55 8.46 8.08 2dn6A12 ARG 20 HA -0.08 0.11 0.35 -0.75 4.34 3.97 2dn6A12 ARG 20 HB2 -0.04 -0.01 0.17 -0.04 1.90 1.97 2dn6A12 ARG 20 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.73 2dn6A12 ARG 20 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.55 2dn6A12 ARG 20 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.58 2dn6A12 ARG 20 HD2 -0.07 0.05 0.05 -0.04 3.22 3.21 2dn6A12 ARG 20 HD3 -0.05 -0.01 0.05 -0.04 3.22 3.16 2dn6A12 ARG 21 H 0.00 -0.07 -0.32 -0.55 8.46 7.52 2dn6A12 ARG 21 HA -0.02 -0.01 0.36 -0.75 4.34 3.92 2dn6A12 ARG 21 HB2 -0.01 -0.06 0.03 -0.04 1.90 1.82 2dn6A12 ARG 21 HB3 -0.02 0.03 -0.16 -0.04 1.80 1.61 2dn6A12 ARG 21 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2dn6A12 ARG 21 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2dn6A12 ARG 21 HD2 -0.03 0.03 -0.11 -0.04 3.22 3.08 2dn6A12 ARG 21 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 2dn6A12 LYS 22 H -0.02 0.04 0.12 -0.55 8.42 8.00 2dn6A12 LYS 22 HA -0.07 0.08 0.35 -0.75 4.32 3.92 2dn6A12 LYS 22 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 2dn6A12 LYS 22 HB3 0.04 -0.02 0.17 -0.04 1.79 1.94 2dn6A12 LYS 22 HG2 0.10 -0.05 -0.01 -0.04 1.46 1.47 2dn6A12 LYS 22 HG3 0.17 0.02 -0.10 -0.04 1.46 1.51 2dn6A12 LYS 22 HD2 0.01 0.09 -0.03 -0.04 1.69 1.72 2dn6A12 LYS 22 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 2dn6A12 LYS 22 HE2 0.11 0.01 -0.08 -0.04 2.99 2.99 2dn6A12 LYS 22 HE3 0.12 -0.08 -0.07 -0.04 2.99 2.93 2dn6A12 ASN 23 H -0.21 0.30 0.19 -0.55 8.53 8.26 2dn6A12 ASN 23 HA 0.09 0.01 0.55 -0.75 4.76 4.65 2dn6A12 ASN 23 HB2 -0.07 0.08 -0.13 -0.04 2.88 2.72 2dn6A12 ASN 23 HB3 -0.04 -0.03 -0.07 -0.04 2.79 2.60 2dn6A12 ASN 23 HD21 0.03 -0.06 0.13 -0.04 7.03 7.10 2dn6A12 ASN 23 HD22 0.00 -0.07 0.04 -0.04 7.74 7.68 2dn6A12 TRP 24 H 0.32 0.15 0.11 -0.55 7.97 8.00 2dn6A12 TRP 24 HA -0.00 0.25 0.84 -0.75 4.62 4.96 2dn6A12 TRP 24 HB2 -0.02 -0.01 0.01 -0.04 3.23 3.17 2dn6A12 TRP 24 HB3 -0.02 -0.01 -0.15 -0.04 3.23 3.00 2dn6A12 TRP 24 HD1 -0.03 -0.03 -0.15 -0.04 7.22 6.98 2dn6A12 TRP 24 HE1 -0.04 -0.01 -0.16 -0.04 10.20 9.94 2dn6A12 TRP 24 HE3 -0.09 -0.02 -0.54 -0.04 7.59 6.90 2dn6A12 TRP 24 HZ2 -0.08 -0.02 -0.16 -0.04 7.44 7.14 2dn6A12 TRP 24 HZ3 -0.24 -0.01 -0.28 -0.04 7.13 6.56 2dn6A12 TRP 24 HH2 -0.17 -0.01 -0.28 -0.04 7.19 6.69 2dn6A12 THR 25 H 0.19 0.49 0.18 -0.55 8.28 8.60 2dn6A12 THR 25 HA 0.13 0.09 0.89 -0.75 4.39 4.75 2dn6A12 THR 25 HB 0.12 0.09 0.02 -0.04 4.32 4.52 2dn6A12 THR 25 HG23 0.07 0.03 -0.10 -0.04 1.22 1.19 2dn6A12 GLU 26 H 0.12 0.10 0.13 -0.55 8.60 8.40 2dn6A12 GLU 26 HA 0.19 0.13 0.44 -0.75 4.29 4.30 2dn6A12 GLU 26 HB2 0.09 -0.01 0.04 -0.04 2.09 2.17 2dn6A12 GLU 26 HB3 0.08 -0.02 0.11 -0.04 1.99 2.11 2dn6A12 GLU 26 HG2 0.29 0.01 -0.09 -0.04 2.34 2.50 2dn6A12 GLU 26 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 2dn6A12 ARG 27 H 0.35 0.62 0.37 -0.55 8.46 9.25 2dn6A12 ARG 27 HA 0.39 0.19 0.61 -0.75 4.34 4.78 2dn6A12 ARG 27 HB2 0.33 -0.04 -0.10 -0.04 1.90 2.05 2dn6A12 ARG 27 HB3 0.27 0.04 -0.14 -0.04 1.80 1.92 2dn6A12 ARG 27 HG2 0.23 0.05 0.27 -0.04 1.67 2.18 2dn6A12 ARG 27 HG3 0.21 0.10 -0.17 -0.04 1.67 1.77 2dn6A12 ARG 27 HD2 0.24 -0.01 -0.17 -0.04 3.22 3.24 2dn6A12 ARG 27 HD3 0.16 -0.06 -0.01 -0.04 3.22 3.27 2dn6A12 TRP 28 H 0.53 0.36 -0.02 -0.55 7.97 8.30 2dn6A12 TRP 28 HA 0.12 0.06 0.51 -0.75 4.62 4.55 2dn6A12 TRP 28 HB2 0.02 -0.28 -0.42 -0.04 3.23 2.51 2dn6A12 TRP 28 HB3 0.14 0.12 -0.08 -0.04 3.23 3.37 2dn6A12 TRP 28 HD1 0.15 -0.10 -0.17 -0.04 7.22 7.06 2dn6A12 TRP 28 HE1 0.02 0.05 -0.09 -0.04 10.20 10.14 2dn6A12 TRP 28 HE3 -1.77 -0.01 -0.24 -0.04 7.59 5.53 2dn6A12 TRP 28 HZ2 -0.02 0.08 -0.14 -0.04 7.44 7.33 2dn6A12 TRP 28 HZ3 -0.48 -0.03 -0.04 -0.04 7.13 6.54 2dn6A12 TRP 28 HH2 -0.04 0.08 -0.10 -0.04 7.19 7.09 2dn6A12 PHE 29 H -0.48 0.38 0.39 -0.55 8.34 8.07 2dn6A12 PHE 29 HA 0.13 0.11 1.04 -0.75 4.62 5.16 2dn6A12 PHE 29 HB2 -0.25 0.04 0.10 -0.04 3.15 3.00 2dn6A12 PHE 29 HB3 0.02 -0.02 -0.12 -0.04 3.06 2.90 2dn6A12 PHE 29 HD2 -0.04 0.10 -0.21 -0.04 7.28 7.09 2dn6A12 PHE 29 HE2 -0.18 0.02 -0.19 -0.04 7.38 6.99 2dn6A12 PHE 29 HZ -0.37 -0.01 -0.18 -0.04 7.32 6.73 2dn6A12 VAL 30 H 0.22 0.50 0.22 -0.55 8.24 8.64 2dn6A12 VAL 30 HA 0.14 0.29 1.07 -0.75 4.13 4.88 2dn6A12 VAL 30 HB 0.24 0.01 0.27 -0.04 2.12 2.60 2dn6A12 VAL 30 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.97 2dn6A12 VAL 30 HG23 0.43 -0.00 -0.20 -0.04 0.95 1.14 2dn6A12 LEU 31 H 0.14 0.56 0.14 -0.55 8.37 8.66 2dn6A12 LEU 31 HA 0.17 0.08 0.74 -0.75 4.35 4.58 2dn6A12 LEU 31 HB2 0.31 -0.02 0.03 -0.04 1.64 1.92 2dn6A12 LEU 31 HB3 -0.15 -0.11 0.23 -0.04 1.64 1.58 2dn6A12 LEU 31 HG -0.03 0.01 -0.19 -0.04 1.64 1.39 2dn6A12 LEU 31 HD13 0.09 0.05 -0.04 -0.04 0.93 0.99 2dn6A12 LEU 31 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.58 2dn6A12 LYS 32 H 0.08 0.35 0.47 -0.55 8.42 8.77 2dn6A12 LYS 32 HA 0.04 0.03 0.66 -0.75 4.32 4.29 2dn6A12 LYS 32 HB2 0.05 0.05 -0.12 -0.04 1.87 1.82 2dn6A12 LYS 32 HB3 0.04 -0.15 0.01 -0.04 1.79 1.65 2dn6A12 LYS 32 HG2 0.08 -0.04 -0.17 -0.04 1.46 1.29 2dn6A12 LYS 32 HG3 0.07 -0.03 -0.10 -0.04 1.46 1.36 2dn6A12 LYS 32 HD2 0.06 0.01 -0.08 -0.04 1.69 1.64 2dn6A12 LYS 32 HD3 0.04 0.00 -0.06 -0.04 1.68 1.63 2dn6A12 LYS 32 HE2 0.04 0.09 -0.20 -0.04 2.99 2.87 2dn6A12 LYS 32 HE3 0.05 -0.08 -0.16 -0.04 2.99 2.77 2dn6A12 PRO 33 HA 0.01 0.13 0.45 -0.51 4.44 4.52 2dn6A12 PRO 33 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2dn6A12 PRO 33 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2dn6A12 PRO 33 HG2 0.02 0.00 0.01 -0.04 2.03 2.02 2dn6A12 PRO 33 HG3 0.01 0.10 0.02 -0.04 2.03 2.13 2dn6A12 PRO 33 HD2 0.03 0.01 0.13 -0.04 3.68 3.82 2dn6A12 PRO 33 HD3 0.02 0.24 0.10 -0.04 3.65 3.96 2dn6A12 ASN 34 H 0.03 0.02 -0.25 -0.55 8.53 7.78 2dn6A12 ASN 34 HA 0.02 0.27 0.74 -0.75 4.76 5.03 2dn6A12 ASN 34 HB2 0.02 -0.05 -0.00 -0.04 2.88 2.81 2dn6A12 ASN 34 HB3 0.02 0.04 0.15 -0.04 2.79 2.96 2dn6A12 ASN 34 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2dn6A12 ASN 34 HD22 0.02 0.01 -0.08 -0.04 7.74 7.64 2dn6A12 ILE 35 H 0.03 0.34 -0.22 -0.55 8.25 7.86 2dn6A12 ILE 35 HA 0.02 0.05 0.45 -0.75 4.18 3.95 2dn6A12 ILE 35 HB 0.03 0.28 -0.21 -0.04 1.89 1.94 2dn6A12 ILE 35 HG12 0.02 -0.14 -0.07 -0.04 1.49 1.26 2dn6A12 ILE 35 HG13 0.02 0.23 -0.06 -0.04 1.21 1.36 2dn6A12 ILE 35 HG23 0.04 -0.03 -0.26 -0.04 0.93 0.64 2dn6A12 ILE 35 HD13 0.02 0.01 -0.10 -0.04 0.88 0.76 2dn6A12 ILE 36 H 0.02 0.22 0.13 -0.55 8.25 8.06 2dn6A12 ILE 36 HA 0.10 0.18 0.97 -0.75 4.18 4.67 2dn6A12 ILE 36 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 2dn6A12 ILE 36 HG12 0.10 0.00 0.14 -0.04 1.49 1.69 2dn6A12 ILE 36 HG13 0.04 -0.04 -0.60 -0.04 1.21 0.57 2dn6A12 ILE 36 HG23 0.17 0.01 -0.19 -0.04 0.93 0.88 2dn6A12 ILE 36 HD13 0.07 -0.00 -0.11 -0.04 0.88 0.79 2dn6A12 SER 37 H 0.10 0.50 0.30 -0.55 8.46 8.80 2dn6A12 SER 37 HA -0.02 0.16 1.01 -0.75 4.49 4.88 2dn6A12 SER 37 HB2 0.01 -0.01 0.08 -0.04 3.95 4.00 2dn6A12 SER 37 HB3 -0.34 0.07 0.10 -0.04 3.93 3.73 2dn6A12 TYR 38 H -0.41 0.21 0.16 -0.55 8.29 7.70 2dn6A12 TYR 38 HA -0.22 0.06 1.08 -0.75 4.56 4.73 2dn6A12 TYR 38 HB2 -1.16 0.31 -0.03 -0.04 3.06 2.14 2dn6A12 TYR 38 HB3 -1.68 -0.10 -0.09 -0.04 2.98 1.06 2dn6A12 TYR 38 HD2 -0.30 0.03 -0.13 -0.04 7.15 6.71 2dn6A12 TYR 38 HE2 0.05 0.02 -0.11 -0.04 6.85 6.76 2dn6A12 TYR 39 H 0.37 0.20 0.04 -0.55 8.29 8.35 2dn6A12 TYR 39 HA -0.07 0.13 0.95 -0.75 4.56 4.82 2dn6A12 TYR 39 HB2 0.20 0.18 0.13 -0.04 3.06 3.52 2dn6A12 TYR 39 HB3 0.05 -0.15 0.05 -0.04 2.98 2.89 2dn6A12 TYR 39 HD2 0.12 -0.01 -0.40 -0.04 7.15 6.81 2dn6A12 TYR 39 HE2 0.05 0.07 -0.18 -0.04 6.85 6.75 2dn6A12 VAL 40 H 0.14 0.49 0.29 -0.55 8.24 8.61 2dn6A12 VAL 40 HA 0.17 0.11 0.43 -0.75 4.13 4.09 2dn6A12 VAL 40 HB 0.11 -0.14 0.18 -0.04 2.12 2.23 2dn6A12 VAL 40 HG13 0.11 0.01 -0.00 -0.04 0.97 1.04 2dn6A12 VAL 40 HG23 0.06 0.05 0.12 -0.04 0.95 1.14 2dn6A12 SER 41 H 0.20 -0.02 -0.22 -0.55 8.46 7.87 2dn6A12 SER 41 HA 0.48 0.24 0.79 -0.75 4.49 5.25 2dn6A12 SER 41 HB2 0.07 -0.06 -0.02 -0.04 3.95 3.91 2dn6A12 SER 41 HB3 0.07 -0.07 0.10 -0.04 3.93 4.00 2dn6A12 GLU 42 H -0.23 0.24 0.07 -0.55 8.60 8.13 2dn6A12 GLU 42 HA -2.47 0.15 0.52 -0.75 4.29 1.74 2dn6A12 GLU 42 HB2 -2.32 0.08 0.13 -0.04 2.09 -0.07 2dn6A12 GLU 42 HB3 -2.96 -0.03 0.06 -0.04 1.99 -0.98 2dn6A12 GLU 42 HG2 -0.36 -0.06 0.00 -0.04 2.34 1.88 2dn6A12 GLU 42 HG3 -0.53 0.06 0.01 -0.04 2.34 1.84 2dn6A12 ASP 43 H -0.26 0.04 -0.94 -0.55 8.40 6.69 2dn6A12 ASP 43 HA -0.22 0.29 0.78 -0.75 4.63 4.73 2dn6A12 ASP 43 HB2 -0.10 0.07 -0.08 -0.04 2.71 2.57 2dn6A12 ASP 43 HB3 -0.11 0.07 -0.06 -0.04 2.70 2.57 2dn6A12 LEU 44 H -0.24 0.07 -0.01 -0.55 8.37 7.65 2dn6A12 LEU 44 HA -1.20 -0.02 0.20 -0.75 4.35 2.58 2dn6A12 LEU 44 HB2 -0.28 0.26 0.15 -0.04 1.64 1.72 2dn6A12 LEU 44 HB3 -0.65 -0.01 0.09 -0.04 1.64 1.02 2dn6A12 LEU 44 HG -0.27 -0.08 -0.70 -0.04 1.64 0.55 2dn6A12 LEU 44 HD13 -0.08 0.02 -0.13 -0.04 0.93 0.71 2dn6A12 LEU 44 HD23 -0.27 -0.01 -0.11 -0.04 0.89 0.46 2dn6A12 LYS 45 H -0.07 -0.16 -0.14 -0.55 8.42 7.50 2dn6A12 LYS 45 HA -0.03 0.31 0.88 -0.75 4.32 4.72 2dn6A12 LYS 45 HB2 -0.01 -0.11 0.00 -0.04 1.87 1.72 2dn6A12 LYS 45 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.78 2dn6A12 LYS 45 HG2 -0.09 0.08 -0.59 -0.04 1.46 0.83 2dn6A12 LYS 45 HG3 -0.04 -0.03 -0.12 -0.04 1.46 1.23 2dn6A12 LYS 45 HD2 -0.03 0.04 -0.03 -0.04 1.69 1.62 2dn6A12 LYS 45 HD3 -0.05 0.07 -0.09 -0.04 1.68 1.57 2dn6A12 LYS 45 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.86 2dn6A12 LYS 45 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 2dn6A12 ASP 46 H 0.09 -0.10 0.06 -0.55 8.40 7.90 2dn6A12 ASP 46 HA 0.07 0.29 0.93 -0.75 4.63 5.16 2dn6A12 ASP 46 HB2 0.07 -0.14 0.21 -0.04 2.71 2.80 2dn6A12 ASP 46 HB3 0.05 0.10 0.09 -0.04 2.70 2.89 2dn6A12 LYS 47 H 0.11 0.28 -0.02 -0.55 8.42 8.24 2dn6A12 LYS 47 HA -0.30 -0.01 0.50 -0.75 4.32 3.75 2dn6A12 LYS 47 HB2 0.12 0.03 -0.04 -0.04 1.87 1.94 2dn6A12 LYS 47 HB3 -0.07 0.06 -0.03 -0.04 1.79 1.70 2dn6A12 LYS 47 HG2 -0.40 -0.03 -0.04 -0.04 1.46 0.94 2dn6A12 LYS 47 HG3 -1.01 -0.07 -0.04 -0.04 1.46 0.30 2dn6A12 LYS 47 HD2 -0.20 0.03 -0.04 -0.04 1.69 1.44 2dn6A12 LYS 47 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 2dn6A12 LYS 47 HE2 -0.13 -0.01 -0.23 -0.04 2.99 2.58 2dn6A12 LYS 47 HE3 -0.06 -0.01 -0.14 -0.04 2.99 2.74 2dn6A12 LYS 48 H -0.55 0.23 0.29 -0.55 8.42 7.83 2dn6A12 LYS 48 HA -0.17 0.17 0.84 -0.75 4.32 4.41 2dn6A12 LYS 48 HB2 -1.03 0.19 0.25 -0.04 1.87 1.24 2dn6A12 LYS 48 HB3 -0.33 -0.02 0.02 -0.04 1.79 1.42 2dn6A12 LYS 48 HG2 -0.13 -0.06 -0.04 -0.04 1.46 1.18 2dn6A12 LYS 48 HG3 -0.07 0.02 -0.02 -0.04 1.46 1.35 2dn6A12 LYS 48 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2dn6A12 LYS 48 HD3 -0.06 0.03 0.07 -0.04 1.68 1.68 2dn6A12 LYS 48 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2dn6A12 LYS 48 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 2dn6A12 GLY 49 H -0.62 0.10 0.22 -0.55 8.43 7.58 2dn6A12 GLY 49 HA2 -0.11 0.14 0.38 -0.51 4.01 3.91 2dn6A12 GLY 49 HA3 -0.06 0.06 0.37 -0.51 4.01 3.88 2dn6A12 ASP 50 H 0.04 0.28 0.15 -0.55 8.40 8.33 2dn6A12 ASP 50 HA -0.02 0.11 0.68 -0.75 4.63 4.64 2dn6A12 ASP 50 HB2 -0.00 -0.01 -0.07 -0.04 2.71 2.59 2dn6A12 ASP 50 HB3 -0.04 0.08 -0.19 -0.04 2.70 2.51 2dn6A12 ILE 51 H -0.02 0.44 0.14 -0.55 8.25 8.26 2dn6A12 ILE 51 HA -0.02 0.15 0.91 -0.75 4.18 4.47 2dn6A12 ILE 51 HB -0.17 0.00 0.19 -0.04 1.89 1.87 2dn6A12 ILE 51 HG12 -1.02 0.02 -0.14 -0.04 1.49 0.31 2dn6A12 ILE 51 HG13 -0.28 -0.06 -0.17 -0.04 1.21 0.66 2dn6A12 ILE 51 HG23 -0.22 0.01 -0.22 -0.04 0.93 0.47 2dn6A12 ILE 51 HD13 -1.18 -0.01 -0.12 -0.04 0.88 -0.47 2dn6A12 LEU 52 H 0.04 0.20 0.05 -0.55 8.37 8.12 2dn6A12 LEU 52 HA 0.03 0.05 0.43 -0.75 4.35 4.11 2dn6A12 LEU 52 HB2 0.10 -0.05 0.16 -0.04 1.64 1.80 2dn6A12 LEU 52 HB3 0.07 0.12 0.04 -0.04 1.64 1.82 2dn6A12 LEU 52 HG 0.06 -0.02 0.08 -0.04 1.64 1.71 2dn6A12 LEU 52 HD13 0.06 0.00 0.03 -0.04 0.93 0.98 2dn6A12 LEU 52 HD23 0.03 0.01 -0.03 -0.04 0.89 0.87 2dn6A12 LEU 53 H 0.02 0.14 0.21 -0.55 8.37 8.19 2dn6A12 LEU 53 HA -0.01 0.01 0.37 -0.75 4.35 3.97 2dn6A12 LEU 53 HB2 0.02 -0.02 -0.29 -0.04 1.64 1.31 2dn6A12 LEU 53 HB3 0.01 0.07 -0.20 -0.04 1.64 1.48 2dn6A12 LEU 53 HG 0.01 -0.05 -0.17 -0.04 1.64 1.39 2dn6A12 LEU 53 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.69 2dn6A12 LEU 53 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 2dn6A12 ASP 54 H -0.03 0.23 0.16 -0.55 8.40 8.21 2dn6A12 ASP 54 HA 0.00 0.15 0.55 -0.75 4.63 4.57 2dn6A12 ASP 54 HB2 -0.10 -0.14 0.02 -0.04 2.71 2.45 2dn6A12 ASP 54 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 2dn6A12 GLU 55 H -0.02 0.19 0.09 -0.55 8.60 8.31 2dn6A12 GLU 55 HA -0.03 0.12 0.30 -0.75 4.29 3.93 2dn6A12 GLU 55 HB2 -0.04 0.04 0.04 -0.04 2.09 2.09 2dn6A12 GLU 55 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 2dn6A12 GLU 55 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.29 2dn6A12 GLU 55 HG3 -0.05 0.01 -0.09 -0.04 2.34 2.16 2dn6A12 ASN 56 H -0.16 -0.12 -0.61 -0.55 8.53 7.10 2dn6A12 ASN 56 HA -0.17 0.04 0.37 -0.75 4.76 4.24 2dn6A12 ASN 56 HB2 -0.88 -0.11 0.08 -0.04 2.88 1.93 2dn6A12 ASN 56 HB3 -0.57 0.02 0.01 -0.04 2.79 2.21 2dn6A12 ASN 56 HD21 -0.09 0.05 -0.01 -0.04 7.03 6.94 2dn6A12 ASN 56 HD22 0.06 0.00 -0.01 -0.04 7.74 7.75 2dn6A12 CYS 57 H -0.25 -0.01 0.06 -0.55 8.50 7.75 2dn6A12 CYS 57 HA -0.12 0.22 0.59 -0.75 4.58 4.52 2dn6A12 CYS 57 HB2 -0.08 -0.10 0.15 -0.04 2.97 2.90 2dn6A12 CYS 57 HB3 -0.06 -0.02 -0.05 -0.04 2.97 2.80 2dn6A12 CYS 58 H -0.06 0.50 0.33 -0.55 8.50 8.72 2dn6A12 CYS 58 HA -0.12 0.06 0.53 -0.75 4.58 4.30 2dn6A12 CYS 58 HB2 -0.10 0.03 -0.04 -0.04 2.97 2.82 2dn6A12 CYS 58 HB3 -0.20 -0.04 0.04 -0.04 2.97 2.73 2dn6A12 VAL 59 H -0.23 0.19 0.17 -0.55 8.24 7.81 2dn6A12 VAL 59 HA 0.01 0.17 1.07 -0.75 4.13 4.62 2dn6A12 VAL 59 HB 0.00 -0.03 -0.04 -0.04 2.12 2.01 2dn6A12 VAL 59 HG13 -0.07 -0.01 0.09 -0.04 0.97 0.94 2dn6A12 VAL 59 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 2dn6A12 GLU 60 H 0.06 0.72 0.40 -0.55 8.60 9.23 2dn6A12 GLU 60 HA 0.01 0.15 0.90 -0.75 4.29 4.60 2dn6A12 GLU 60 HB2 0.02 -0.00 0.10 -0.04 2.09 2.17 2dn6A12 GLU 60 HB3 -0.00 0.03 -0.14 -0.04 1.99 1.83 2dn6A12 GLU 60 HG2 0.03 0.07 -0.02 -0.04 2.34 2.38 2dn6A12 GLU 60 HG3 0.04 -0.08 -0.26 -0.04 2.34 2.01 2dn6A12 SER 61 H 0.04 0.13 0.18 -0.55 8.46 8.26 2dn6A12 SER 61 HA 0.11 0.15 0.85 -0.75 4.49 4.85 2dn6A12 SER 61 HB2 0.05 0.06 0.07 -0.04 3.95 4.10 2dn6A12 SER 61 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 2dn6A12 LEU 62 H 0.07 0.77 0.33 -0.55 8.37 9.00 2dn6A12 LEU 62 HA 0.03 0.19 0.89 -0.75 4.35 4.71 2dn6A12 LEU 62 HB2 0.03 -0.08 -0.24 -0.04 1.64 1.31 2dn6A12 LEU 62 HB3 0.04 0.03 -0.06 -0.04 1.64 1.60 2dn6A12 LEU 62 HG 0.05 -0.09 -0.36 -0.04 1.64 1.20 2dn6A12 LEU 62 HD13 0.03 -0.02 -0.36 -0.04 0.93 0.54 2dn6A12 LEU 62 HD23 0.03 0.02 -0.15 -0.04 0.89 0.76 2dn6A12 PRO 63 HA 0.01 0.07 0.38 -0.51 4.44 4.39 2dn6A12 PRO 63 HB2 0.01 0.01 0.13 -0.04 2.28 2.39 2dn6A12 PRO 63 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2dn6A12 PRO 63 HG2 0.02 0.03 -0.12 -0.04 2.03 1.92 2dn6A12 PRO 63 HG3 0.02 0.06 0.03 -0.04 2.03 2.09 2dn6A12 PRO 63 HD2 0.03 0.08 0.12 -0.04 3.68 3.86 2dn6A12 PRO 63 HD3 0.02 0.19 0.15 -0.04 3.65 3.96 2dn6A12 ASP 64 H 0.00 0.12 0.15 -0.55 8.40 8.13 2dn6A12 ASP 64 HA -0.02 0.20 0.80 -0.75 4.63 4.85 2dn6A12 ASP 64 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.76 2dn6A12 ASP 64 HB3 -0.02 0.19 0.15 -0.04 2.70 2.97 2dn6A12 LYS 65 H -0.03 0.30 0.18 -0.55 8.42 8.32 2dn6A12 LYS 65 HA 0.01 0.13 0.68 -0.75 4.32 4.38 2dn6A12 LYS 65 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 2dn6A12 LYS 65 HB3 0.03 0.08 -0.34 -0.04 1.79 1.51 2dn6A12 LYS 65 HG2 0.05 0.02 -0.15 -0.04 1.46 1.34 2dn6A12 LYS 65 HG3 0.10 0.02 -0.38 -0.04 1.46 1.17 2dn6A12 LYS 65 HD2 0.19 0.02 -0.15 -0.04 1.69 1.71 2dn6A12 LYS 65 HD3 0.08 -0.00 -0.12 -0.04 1.68 1.60 2dn6A12 LYS 65 HE2 0.07 0.03 -0.21 -0.04 2.99 2.83 2dn6A12 LYS 65 HE3 0.08 0.02 -0.13 -0.04 2.99 2.91 2dn6A12 ASP 66 H 0.02 0.19 0.11 -0.55 8.40 8.18 2dn6A12 ASP 66 HA 0.02 0.04 0.30 -0.75 4.63 4.25 2dn6A12 ASP 66 HB2 0.11 -0.03 -0.10 -0.04 2.71 2.65 2dn6A12 ASP 66 HB3 0.05 0.12 -0.08 -0.04 2.70 2.76 2dn6A12 GLY 67 H -0.02 -0.04 -0.52 -0.55 8.43 7.31 2dn6A12 GLY 67 HA2 -0.04 -0.02 0.20 -0.51 4.01 3.65 2dn6A12 GLY 67 HA3 -0.04 0.06 0.38 -0.51 4.01 3.90 2dn6A12 LYS 68 H -0.07 0.06 -0.09 -0.55 8.42 7.76 2dn6A12 LYS 68 HA -0.16 0.22 0.92 -0.75 4.32 4.54 2dn6A12 LYS 68 HB2 -0.16 0.09 0.08 -0.04 1.87 1.84 2dn6A12 LYS 68 HB3 -0.27 -0.04 -0.03 -0.04 1.79 1.42 2dn6A12 LYS 68 HG2 -0.29 0.15 -0.32 -0.04 1.46 0.95 2dn6A12 LYS 68 HG3 -0.66 -0.06 -0.11 -0.04 1.46 0.59 2dn6A12 LYS 68 HD2 -0.42 -0.02 0.05 -0.04 1.69 1.25 2dn6A12 LYS 68 HD3 -0.32 0.10 0.03 -0.04 1.68 1.45 2dn6A12 LYS 68 HE2 -0.99 -0.01 -0.07 -0.04 2.99 1.88 2dn6A12 LYS 68 HE3 -1.28 -0.03 -0.06 -0.04 2.99 1.57 2dn6A12 LYS 69 H -0.14 0.31 0.14 -0.55 8.42 8.18 2dn6A12 LYS 69 HA -0.05 0.11 0.82 -0.75 4.32 4.45 2dn6A12 LYS 69 HB2 -0.05 0.05 0.01 -0.04 1.87 1.84 2dn6A12 LYS 69 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 2dn6A12 LYS 69 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.29 2dn6A12 LYS 69 HG3 -0.04 0.16 -0.30 -0.04 1.46 1.24 2dn6A12 LYS 69 HD2 -0.08 -0.16 -0.46 -0.04 1.69 0.96 2dn6A12 LYS 69 HD3 -0.05 0.02 -0.10 -0.04 1.68 1.51 2dn6A12 LYS 69 HE2 -0.04 -0.02 -0.25 -0.04 2.99 2.65 2dn6A12 LYS 69 HE3 -0.05 0.14 -0.25 -0.04 2.99 2.80 2dn6A12 CYS 70 H -0.02 0.15 0.11 -0.55 8.50 8.20 2dn6A12 CYS 70 HA 0.02 0.06 0.33 -0.75 4.58 4.24 2dn6A12 CYS 70 HB2 -0.00 0.29 -0.20 -0.04 2.97 3.01 2dn6A12 CYS 70 HB3 0.05 -0.09 0.12 -0.04 2.97 3.01 2dn6A12 LEU 71 H -0.01 0.15 -0.05 -0.55 8.37 7.91 2dn6A12 LEU 71 HA -0.09 0.08 0.70 -0.75 4.35 4.29 2dn6A12 LEU 71 HB2 -0.02 0.22 -0.01 -0.04 1.64 1.79 2dn6A12 LEU 71 HB3 -0.01 -0.00 -0.09 -0.04 1.64 1.49 2dn6A12 LEU 71 HG -0.20 -0.06 -0.22 -0.04 1.64 1.12 2dn6A12 LEU 71 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 2dn6A12 LEU 71 HD23 -0.33 0.01 -0.07 -0.04 0.89 0.46 2dn6A12 PHE 72 H -0.29 0.47 0.33 -0.55 8.34 8.31 2dn6A12 PHE 72 HA 0.00 0.08 0.93 -0.75 4.62 4.87 2dn6A12 PHE 72 HB2 -0.01 0.10 0.04 -0.04 3.15 3.23 2dn6A12 PHE 72 HB3 -0.02 -0.03 -0.24 -0.04 3.06 2.73 2dn6A12 PHE 72 HD2 -0.07 0.04 -0.23 -0.04 7.28 6.99 2dn6A12 PHE 72 HE2 -0.29 -0.05 -0.21 -0.04 7.38 6.79 2dn6A12 PHE 72 HZ -0.78 -0.04 -0.20 -0.04 7.32 6.26 2dn6A12 LEU 73 H 0.12 0.51 0.26 -0.55 8.37 8.71 2dn6A12 LEU 73 HA -0.04 0.14 1.17 -0.75 4.35 4.86 2dn6A12 LEU 73 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.50 2dn6A12 LEU 73 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 2dn6A12 LEU 73 HG 0.01 0.03 -0.12 -0.04 1.64 1.52 2dn6A12 LEU 73 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2dn6A12 LEU 73 HD23 0.02 -0.03 -0.54 -0.04 0.89 0.31 2dn6A12 VAL 74 H 0.07 0.70 0.35 -0.55 8.24 8.82 2dn6A12 VAL 74 HA 0.06 0.20 1.12 -0.75 4.13 4.75 2dn6A12 VAL 74 HB 0.12 -0.06 0.16 -0.04 2.12 2.30 2dn6A12 VAL 74 HG13 0.02 0.04 -0.21 -0.04 0.97 0.78 2dn6A12 VAL 74 HG23 0.12 -0.01 -0.14 -0.04 0.95 0.89 2dn6A12 LYS 75 H 0.01 0.73 0.36 -0.55 8.42 8.96 2dn6A12 LYS 75 HA 0.04 0.10 0.93 -0.75 4.32 4.64 2dn6A12 LYS 75 HB2 0.00 -0.05 0.00 -0.04 1.87 1.78 2dn6A12 LYS 75 HB3 -0.02 0.03 0.10 -0.04 1.79 1.87 2dn6A12 LYS 75 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 2dn6A12 LYS 75 HG3 0.01 0.16 -0.07 -0.04 1.46 1.52 2dn6A12 LYS 75 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 2dn6A12 LYS 75 HD3 0.01 -0.06 -0.12 -0.04 1.68 1.46 2dn6A12 LYS 75 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2dn6A12 LYS 75 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 2dn6A12 CYS 76 H 0.06 0.39 0.18 -0.55 8.50 8.58 2dn6A12 CYS 76 HA -0.06 0.14 0.87 -0.75 4.58 4.78 2dn6A12 CYS 76 HB2 0.14 0.28 -0.01 -0.04 2.97 3.34 2dn6A12 CYS 76 HB3 0.11 -0.18 0.08 -0.04 2.97 2.93 2dn6A12 PHE 77 H -0.07 0.09 0.09 -0.55 8.34 7.90 2dn6A12 PHE 77 HA 0.02 0.08 0.31 -0.75 4.62 4.27 2dn6A12 PHE 77 HB2 0.03 -0.10 0.18 -0.04 3.15 3.23 2dn6A12 PHE 77 HB3 0.02 0.05 0.04 -0.04 3.06 3.13 2dn6A12 PHE 77 HD2 0.02 0.02 0.05 -0.04 7.28 7.33 2dn6A12 PHE 77 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 2dn6A12 PHE 77 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2dn6A12 ASP 78 H 0.22 -0.15 -0.02 -0.55 8.40 7.90 2dn6A12 ASP 78 HA 0.08 0.28 0.93 -0.75 4.63 5.16 2dn6A12 ASP 78 HB2 0.04 0.01 -0.00 -0.04 2.71 2.72 2dn6A12 ASP 78 HB3 0.06 0.04 -0.03 -0.04 2.70 2.74 2dn6A12 LYS 79 H 0.14 -0.19 0.04 -0.55 8.42 7.86 2dn6A12 LYS 79 HA 0.02 0.15 0.61 -0.75 4.32 4.35 2dn6A12 LYS 79 HB2 0.20 -0.09 0.08 -0.04 1.87 2.02 2dn6A12 LYS 79 HB3 0.20 0.08 -0.01 -0.04 1.79 2.01 2dn6A12 LYS 79 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 2dn6A12 LYS 79 HG3 0.06 -0.03 -0.03 -0.04 1.46 1.42 2dn6A12 LYS 79 HD2 0.19 0.01 0.02 -0.04 1.69 1.87 2dn6A12 LYS 79 HD3 0.08 0.03 0.02 -0.04 1.68 1.77 2dn6A12 LYS 79 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 2dn6A12 LYS 79 HE3 0.15 -0.07 0.05 -0.04 2.99 3.08 2dn6A12 THR 80 H -0.08 0.20 0.21 -0.55 8.28 8.06 2dn6A12 THR 80 HA 0.15 0.21 0.93 -0.75 4.39 4.93 2dn6A12 THR 80 HB -0.02 -0.02 -0.04 -0.04 4.32 4.20 2dn6A12 THR 80 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 2dn6A12 PHE 81 H 0.20 0.57 0.23 -0.55 8.34 8.79 2dn6A12 PHE 81 HA -0.09 0.19 0.91 -0.75 4.62 4.88 2dn6A12 PHE 81 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.14 2dn6A12 PHE 81 HB3 -0.07 -0.00 -0.09 -0.04 3.06 2.86 2dn6A12 PHE 81 HD2 -0.08 -0.05 -0.34 -0.04 7.28 6.76 2dn6A12 PHE 81 HE2 0.03 -0.04 -0.16 -0.04 7.38 7.16 2dn6A12 PHE 81 HZ 0.08 -0.01 -0.12 -0.04 7.32 7.24 2dn6A12 GLU 82 H -0.16 0.29 0.12 -0.55 8.60 8.31 2dn6A12 GLU 82 HA -0.10 0.11 1.00 -0.75 4.29 4.54 2dn6A12 GLU 82 HB2 -0.16 0.02 0.05 -0.04 2.09 1.96 2dn6A12 GLU 82 HB3 -0.37 -0.03 0.22 -0.04 1.99 1.78 2dn6A12 GLU 82 HG2 0.13 0.02 -0.16 -0.04 2.34 2.28 2dn6A12 GLU 82 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.23 2dn6A12 ILE 83 H -0.41 0.42 0.36 -0.55 8.25 8.08 2dn6A12 ILE 83 HA -0.12 0.24 0.99 -0.75 4.18 4.54 2dn6A12 ILE 83 HB -1.20 0.04 -0.04 -0.04 1.89 0.65 2dn6A12 ILE 83 HG12 -0.69 0.00 -0.26 -0.04 1.49 0.51 2dn6A12 ILE 83 HG13 -0.25 -0.12 -0.56 -0.04 1.21 0.24 2dn6A12 ILE 83 HG23 -0.65 -0.03 -0.21 -0.04 0.93 0.00 2dn6A12 ILE 83 HD13 -0.42 -0.00 -0.18 -0.04 0.88 0.24 2dn6A12 SER 84 H -0.13 0.48 0.28 -0.55 8.46 8.55 2dn6A12 SER 84 HA -0.38 0.09 1.06 -0.75 4.49 4.50 2dn6A12 SER 84 HB2 -0.53 0.10 0.02 -0.04 3.95 3.49 2dn6A12 SER 84 HB3 -1.01 -0.01 -0.03 -0.04 3.93 2.83 2dn6A12 ALA 85 H -0.07 0.30 0.19 -0.55 8.40 8.28 2dn6A12 ALA 85 HA -0.03 0.12 0.78 -0.75 4.34 4.46 2dn6A12 ALA 85 HB3 0.14 -0.01 0.05 -0.04 1.41 1.56 2dn6A12 SER 86 H 0.04 -0.02 0.18 -0.55 8.46 8.12 2dn6A12 SER 86 HA -0.03 0.29 0.96 -0.75 4.49 4.96 2dn6A12 SER 86 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 2dn6A12 SER 86 HB3 0.05 -0.11 0.16 -0.04 3.93 3.99 2dn6A12 ASP 87 H 0.06 0.02 0.22 -0.55 8.40 8.14 2dn6A12 ASP 87 HA 0.02 0.29 0.90 -0.75 4.63 5.09 2dn6A12 ASP 87 HB2 0.06 -0.02 0.16 -0.04 2.71 2.86 2dn6A12 ASP 87 HB3 0.03 -0.08 0.08 -0.04 2.70 2.69 2dn6A12 LYS 88 H 0.02 0.26 0.16 -0.55 8.42 8.30 2dn6A12 LYS 88 HA 0.03 0.11 0.34 -0.75 4.32 4.04 2dn6A12 LYS 88 HB2 0.01 -0.02 0.11 -0.04 1.87 1.94 2dn6A12 LYS 88 HB3 0.01 0.06 0.04 -0.04 1.79 1.85 2dn6A12 LYS 88 HG2 0.01 0.04 0.05 -0.04 1.46 1.51 2dn6A12 LYS 88 HG3 0.01 -0.00 0.12 -0.04 1.46 1.55 2dn6A12 LYS 88 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 2dn6A12 LYS 88 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2dn6A12 LYS 88 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2dn6A12 LYS 88 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2dn6A12 LYS 89 H 0.03 0.09 -0.21 -0.55 8.42 7.77 2dn6A12 LYS 89 HA 0.01 0.09 0.35 -0.75 4.32 4.01 2dn6A12 LYS 89 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 2dn6A12 LYS 89 HB3 0.03 0.00 -0.01 -0.04 1.79 1.77 2dn6A12 LYS 89 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 2dn6A12 LYS 89 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 2dn6A12 LYS 89 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2dn6A12 LYS 89 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2dn6A12 LYS 89 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2dn6A12 LYS 89 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2dn6A12 LYS 90 H 0.07 0.07 -0.32 -0.55 8.42 7.68 2dn6A12 LYS 90 HA 0.14 0.08 0.39 -0.75 4.32 4.18 2dn6A12 LYS 90 HB2 0.14 0.03 0.25 -0.04 1.87 2.24 2dn6A12 LYS 90 HB3 0.32 0.04 0.00 -0.04 1.79 2.11 2dn6A12 LYS 90 HG2 0.14 0.07 0.02 -0.04 1.46 1.65 2dn6A12 LYS 90 HG3 0.11 -0.06 0.09 -0.04 1.46 1.55 2dn6A12 LYS 90 HD2 0.14 -0.13 0.11 -0.04 1.69 1.77 2dn6A12 LYS 90 HD3 0.28 0.05 0.00 -0.04 1.68 1.97 2dn6A12 LYS 90 HE2 0.14 0.05 0.03 -0.04 2.99 3.17 2dn6A12 LYS 90 HE3 0.12 -0.01 0.05 -0.04 2.99 3.10 2dn6A12 LYS 91 H 0.11 0.42 -0.02 -0.55 8.42 8.37 2dn6A12 LYS 91 HA 0.04 0.01 0.30 -0.75 4.32 3.91 2dn6A12 LYS 91 HB2 0.10 0.06 0.08 -0.04 1.87 2.08 2dn6A12 LYS 91 HB3 0.06 -0.00 0.14 -0.04 1.79 1.94 2dn6A12 LYS 91 HG2 0.16 -0.01 -0.15 -0.04 1.46 1.42 2dn6A12 LYS 91 HG3 0.10 -0.01 -0.11 -0.04 1.46 1.40 2dn6A12 LYS 91 HD2 0.03 -0.05 -0.12 -0.04 1.69 1.50 2dn6A12 LYS 91 HD3 -0.01 -0.04 -0.77 -0.04 1.68 0.82 2dn6A12 LYS 91 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.86 2dn6A12 LYS 91 HE3 0.08 0.08 -0.16 -0.04 2.99 2.95 2dn6A12 GLN 92 H 0.03 0.52 -0.12 -0.55 8.47 8.35 2dn6A12 GLN 92 HA -0.02 0.01 0.36 -0.75 4.36 3.95 2dn6A12 GLN 92 HB2 0.00 -0.01 0.08 -0.04 2.15 2.19 2dn6A12 GLN 92 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 2dn6A12 GLN 92 HG2 -0.02 0.02 -0.22 -0.04 2.40 2.14 2dn6A12 GLN 92 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 2dn6A12 GLN 92 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.90 2dn6A12 GLN 92 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 2dn6A12 GLU 93 H -0.01 0.46 0.01 -0.55 8.60 8.50 2dn6A12 GLU 93 HA -0.08 -0.04 0.34 -0.75 4.29 3.76 2dn6A12 GLU 93 HB2 -0.08 0.10 0.22 -0.04 2.09 2.29 2dn6A12 GLU 93 HB3 -0.20 -0.05 -0.00 -0.04 1.99 1.70 2dn6A12 GLU 93 HG2 -0.04 -0.06 0.16 -0.04 2.34 2.36 2dn6A12 GLU 93 HG3 -0.06 -0.08 0.00 -0.04 2.34 2.16 2dn6A12 TRP 94 H 0.07 0.76 -0.30 -0.55 7.97 7.95 2dn6A12 TRP 94 HA -0.17 -0.05 0.35 -0.75 4.62 4.00 2dn6A12 TRP 94 HB2 -0.42 0.25 0.10 -0.04 3.23 3.12 2dn6A12 TRP 94 HB3 -0.58 -0.05 -0.10 -0.04 3.23 2.47 2dn6A12 TRP 94 HD1 -0.10 0.02 -0.20 -0.04 7.22 6.91 2dn6A12 TRP 94 HE1 -0.08 -0.05 -0.15 -0.04 10.20 9.87 2dn6A12 TRP 94 HE3 -0.15 0.02 -0.10 -0.04 7.59 7.32 2dn6A12 TRP 94 HZ2 -0.22 -0.06 -0.24 -0.04 7.44 6.89 2dn6A12 TRP 94 HZ3 -0.02 -0.01 -0.16 -0.04 7.13 6.89 2dn6A12 TRP 94 HH2 -0.08 0.01 -0.33 -0.04 7.19 6.75 2dn6A12 ILE 95 H -0.13 0.65 0.06 -0.55 8.25 8.28 2dn6A12 ILE 95 HA -0.11 -0.05 0.35 -0.75 4.18 3.61 2dn6A12 ILE 95 HB -0.05 0.04 0.16 -0.04 1.89 2.00 2dn6A12 ILE 95 HG12 -0.31 -0.06 -0.06 -0.04 1.49 1.01 2dn6A12 ILE 95 HG13 -0.35 0.32 0.06 -0.04 1.21 1.19 2dn6A12 ILE 95 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 2dn6A12 ILE 95 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2dn6A12 GLN 96 H -0.03 0.73 -0.06 -0.55 8.47 8.57 2dn6A12 GLN 96 HA 0.03 -0.01 0.36 -0.75 4.36 3.97 2dn6A12 GLN 96 HB2 -0.04 0.09 -0.00 -0.04 2.15 2.15 2dn6A12 GLN 96 HB3 -0.05 -0.01 -0.07 -0.04 2.02 1.86 2dn6A12 GLN 96 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.32 2dn6A12 GLN 96 HG3 -0.03 -0.04 -0.07 -0.04 2.39 2.21 2dn6A12 GLN 96 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 2dn6A12 GLN 96 HE22 -0.06 0.00 -0.01 -0.04 7.69 7.58 2dn6A12 ALA 97 H -0.07 0.71 -0.20 -0.55 8.40 8.30 2dn6A12 ALA 97 HA -0.07 -0.02 0.42 -0.75 4.34 3.91 2dn6A12 ALA 97 HB3 -0.17 0.02 0.11 -0.04 1.41 1.32 2dn6A12 ILE 98 H 0.01 0.77 0.03 -0.55 8.25 8.50 2dn6A12 ILE 98 HA 0.04 0.01 0.36 -0.75 4.18 3.83 2dn6A12 ILE 98 HB 0.03 0.05 0.11 -0.04 1.89 2.04 2dn6A12 ILE 98 HG12 0.17 -0.08 -0.04 -0.04 1.49 1.50 2dn6A12 ILE 98 HG13 0.14 0.19 0.10 -0.04 1.21 1.60 2dn6A12 ILE 98 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.74 2dn6A12 ILE 98 HD13 0.14 -0.05 -0.18 -0.04 0.88 0.74 2dn6A12 HIS 99 H 0.10 0.77 -0.03 -0.55 8.41 8.70 2dn6A12 HIS 99 HA 0.01 -0.02 0.40 -0.75 4.63 4.26 2dn6A12 HIS 99 HB2 -0.01 0.10 0.13 -0.04 3.26 3.44 2dn6A12 HIS 99 HB3 -0.01 0.03 0.12 -0.04 3.20 3.29 2dn6A12 HIS 99 HD2 0.03 -0.01 0.08 -0.04 6.97 7.01 2dn6A12 HIS 99 HE1 0.01 -0.02 0.03 -0.04 7.75 7.72 2dn6A12 SER 100 H 0.06 0.62 -0.12 -0.55 8.46 8.48 2dn6A12 SER 100 HA -0.01 -0.02 0.44 -0.75 4.49 4.15 2dn6A12 SER 100 HB2 -0.03 0.12 0.21 -0.04 3.95 4.21 2dn6A12 SER 100 HB3 -0.06 -0.07 0.05 -0.04 3.93 3.80 2dn6A12 THR 101 H 0.02 0.71 -0.03 -0.55 8.28 8.44 2dn6A12 THR 101 HA 0.02 -0.04 0.40 -0.75 4.39 4.02 2dn6A12 THR 101 HB 0.03 0.10 0.14 -0.04 4.32 4.54 2dn6A12 THR 101 HG23 0.02 0.04 0.00 -0.04 1.22 1.24 2dn6A12 ILE 102 H 0.07 0.57 -0.36 -0.55 8.25 7.97 2dn6A12 ILE 102 HA 0.03 -0.05 0.31 -0.75 4.18 3.73 2dn6A12 ILE 102 HB 0.10 0.21 0.13 -0.04 1.89 2.29 2dn6A12 ILE 102 HG12 0.00 -0.17 -0.14 -0.04 1.49 1.14 2dn6A12 ILE 102 HG13 0.03 0.18 -0.01 -0.04 1.21 1.37 2dn6A12 ILE 102 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 2dn6A12 ILE 102 HD13 -0.02 -0.04 -0.27 -0.04 0.88 0.50 2dn6A12 HIS 103 H 0.16 0.49 -0.13 -0.55 8.41 8.38 2dn6A12 HIS 103 HA 0.02 -0.01 0.47 -0.75 4.63 4.35 2dn6A12 HIS 103 HB2 0.00 0.00 0.17 -0.04 3.26 3.40 2dn6A12 HIS 103 HB3 -0.01 0.23 0.24 -0.04 3.20 3.62 2dn6A12 HIS 103 HD2 -0.03 0.00 0.03 -0.04 6.97 6.93 2dn6A12 HIS 103 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2dn6A12 LEU 104 H 0.13 0.49 -0.22 -0.55 8.37 8.23 2dn6A12 LEU 104 HA 0.15 -0.02 0.39 -0.75 4.35 4.12 2dn6A12 LEU 104 HB2 0.05 0.28 0.13 -0.04 1.64 2.05 2dn6A12 LEU 104 HB3 0.04 -0.08 0.09 -0.04 1.64 1.66 2dn6A12 LEU 104 HG 0.05 0.15 0.05 -0.04 1.64 1.85 2dn6A12 LEU 104 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2dn6A12 LEU 104 HD23 0.03 -0.03 0.00 -0.04 0.89 0.85 2dn6A12 LEU 105 H 0.04 0.39 -0.54 -0.55 8.37 7.71 2dn6A12 LEU 105 HA 0.02 0.04 0.57 -0.75 4.35 4.23 2dn6A12 LEU 105 HB2 0.01 0.29 0.15 -0.04 1.64 2.05 2dn6A12 LEU 105 HB3 0.01 -0.16 0.04 -0.04 1.64 1.49 2dn6A12 LEU 105 HG 0.02 0.14 0.01 -0.04 1.64 1.78 2dn6A12 LEU 105 HD13 0.02 0.00 -0.27 -0.04 0.93 0.63 2dn6A12 LEU 105 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 2dn6A12 LYS 106 H -0.04 0.38 -0.09 -0.55 8.42 8.12 2dn6A12 LYS 106 HA -0.05 -0.03 0.44 -0.75 4.32 3.93 2dn6A12 LYS 106 HB2 -0.27 0.22 0.25 -0.04 1.87 2.03 2dn6A12 LYS 106 HB3 -0.15 -0.03 0.03 -0.04 1.79 1.60 2dn6A12 LYS 106 HG2 -0.07 -0.07 0.09 -0.04 1.46 1.37 2dn6A12 LYS 106 HG3 -0.06 0.08 0.12 -0.04 1.46 1.55 2dn6A12 LYS 106 HD2 -0.25 -0.01 0.09 -0.04 1.69 1.48 2dn6A12 LYS 106 HD3 -0.11 -0.04 0.04 -0.04 1.68 1.53 2dn6A12 LYS 106 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2dn6A12 LYS 106 HE3 -0.02 0.04 0.06 -0.04 2.99 3.02 2dn6A12 LEU 107 H -0.06 0.34 -0.23 -0.55 8.37 7.87 2dn6A12 LEU 107 HA -0.03 -0.02 0.33 -0.75 4.35 3.88 2dn6A12 LEU 107 HB2 0.02 0.20 0.05 -0.04 1.64 1.87 2dn6A12 LEU 107 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 2dn6A12 LEU 107 HG 0.06 -0.03 0.03 -0.04 1.64 1.66 2dn6A12 LEU 107 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2dn6A12 LEU 107 HD23 0.11 -0.03 0.02 -0.04 0.89 0.95 2dn6A12 GLY 108 H -0.00 0.17 -0.52 -0.55 8.43 7.53 2dn6A12 GLY 108 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 2dn6A12 GLY 108 HA3 0.00 0.14 0.84 -0.51 4.01 4.48 2dn6A12 SER 109 H 0.01 0.36 0.13 -0.55 8.46 8.42 2dn6A12 SER 109 HA 0.01 0.15 0.87 -0.75 4.49 4.77 2dn6A12 SER 109 HB2 0.02 0.02 0.25 -0.04 3.95 4.19 2dn6A12 SER 109 HB3 0.02 -0.00 0.07 -0.04 3.93 3.97 2dn6A12 SER 110 H 0.01 0.27 0.06 -0.55 8.46 8.25 2dn6A12 SER 110 HA 0.01 0.01 0.29 -0.75 4.49 4.05 2dn6A12 SER 110 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 2dn6A12 SER 110 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 2dn6A12 GLY 111 H 0.01 -0.05 -0.56 -0.55 8.43 7.29 2dn6A12 GLY 111 HA2 0.02 0.09 0.25 -0.51 4.01 3.85 2dn6A12 GLY 111 HA3 0.01 -0.01 0.13 -0.51 4.01 3.64 2dn6A12 PRO 112 HA 0.01 0.14 0.49 -0.51 4.44 4.58 2dn6A12 PRO 112 HB2 0.01 0.00 0.00 -0.04 2.28 2.26 2dn6A12 PRO 112 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 2dn6A12 PRO 112 HG2 0.03 -0.05 0.13 -0.04 2.03 2.10 2dn6A12 PRO 112 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 2dn6A12 PRO 112 HD2 0.03 0.10 0.18 -0.04 3.68 3.94 2dn6A12 PRO 112 HD3 0.04 0.18 0.18 -0.04 3.65 4.00 2dn6A12 SER 113 H 0.02 0.18 -0.09 -0.55 8.46 8.02 2dn6A12 SER 113 HA 0.01 0.18 0.90 -0.75 4.49 4.83 2dn6A12 SER 113 HB2 0.01 -0.07 0.00 -0.04 3.95 3.85 2dn6A12 SER 113 HB3 0.01 0.05 -0.08 -0.04 3.93 3.86 2dn6A12 SER 114 H 0.01 0.23 -0.04 -0.55 8.46 8.11 2dn6A12 SER 114 HA 0.01 0.07 0.25 -0.75 4.49 4.06 2dn6A12 SER 114 HB2 0.00 0.04 -0.03 -0.04 3.95 3.93 2dn6A12 SER 114 HB3 0.01 0.05 0.07 -0.04 3.93 4.01 2dn6A12 GLY 115 H 0.01 -0.03 -0.41 -0.55 8.43 7.45 2dn6A12 GLY 115 HA2 0.01 0.19 0.25 -0.51 4.01 3.95 2dn6A12 GLY 115 HA3 0.01 0.06 0.15 -0.51 4.01 3.72