============================================================================= 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 2.549 15.274 -4.713 -99.200 -91.000 HIS 19 0.900 12.402 -1.843 -11.796 -99.200 -91.000 TRP 24 1.040 14.070 5.369 -1.089 -99.200 -91.000 TRP6 24 1.020 12.122 4.257 -0.358 -99.200 -91.000 TRP 28 1.040 -2.338 12.715 -4.896 -99.200 -91.000 TRP6 28 1.020 -1.828 14.225 -3.157 -99.200 -91.000 PHE 29 1.000 1.713 5.838 -3.099 -99.200 -91.000 TYR 38 0.840 0.986 3.510 -8.485 -99.200 -91.000 TYR 39 0.840 -4.754 8.861 -9.792 -99.200 -91.000 PHE 72 1.000 3.723 3.538 4.452 -99.200 -91.000 PHE 77 1.000 -4.625 -12.902 -2.543 -99.200 -91.000 PHE 81 1.000 1.877 -1.823 -5.481 -99.200 -91.000 TRP 94 1.040 -0.242 7.931 4.310 -99.200 -91.000 TRP6 94 1.020 -1.401 7.454 2.312 -99.200 -91.000 HIS 99 0.900 -3.322 -3.964 9.825 -99.200 -91.000 HIS 103 0.900 -12.214 -5.536 10.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn6A16 GLY 1 HA2 -0.02 -0.07 0.20 -0.51 4.01 3.62 2dn6A16 GLY 1 HA3 -0.02 -0.04 0.19 -0.51 4.01 3.63 2dn6A16 SER 2 H -0.02 0.22 0.14 -0.55 8.46 8.26 2dn6A16 SER 2 HA -0.03 0.08 0.59 -0.75 4.49 4.38 2dn6A16 SER 2 HB2 -0.03 -0.00 0.02 -0.04 3.95 3.90 2dn6A16 SER 2 HB3 -0.03 0.14 -0.12 -0.04 3.93 3.88 2dn6A16 SER 3 H -0.04 0.25 0.18 -0.55 8.46 8.31 2dn6A16 SER 3 HA -0.02 0.14 0.88 -0.75 4.49 4.74 2dn6A16 SER 3 HB2 -0.04 0.00 0.05 -0.04 3.95 3.92 2dn6A16 SER 3 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.88 2dn6A16 GLY 4 H -0.01 0.11 0.02 -0.55 8.43 8.00 2dn6A16 GLY 4 HA2 -0.01 0.08 0.34 -0.51 4.01 3.90 2dn6A16 GLY 4 HA3 -0.02 0.19 0.66 -0.51 4.01 4.33 2dn6A16 SER 5 H 0.00 0.23 0.01 -0.55 8.46 8.15 2dn6A16 SER 5 HA -0.00 0.22 0.86 -0.75 4.49 4.82 2dn6A16 SER 5 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2dn6A16 SER 5 HB3 0.00 0.05 0.08 -0.04 3.93 4.03 2dn6A16 SER 6 H 0.00 0.31 -0.15 -0.55 8.46 8.07 2dn6A16 SER 6 HA 0.00 0.05 0.24 -0.75 4.49 4.04 2dn6A16 SER 6 HB2 0.00 -0.00 0.03 -0.04 3.95 3.93 2dn6A16 SER 6 HB3 0.01 0.06 -0.12 -0.04 3.93 3.83 2dn6A16 GLY 7 H 0.01 -0.07 -0.78 -0.55 8.43 7.04 2dn6A16 GLY 7 HA2 0.02 0.16 0.69 -0.51 4.01 4.37 2dn6A16 GLY 7 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 2dn6A16 VAL 8 H 0.03 0.12 0.05 -0.55 8.24 7.90 2dn6A16 VAL 8 HA 0.04 0.09 0.46 -0.75 4.13 3.96 2dn6A16 VAL 8 HB 0.08 -0.03 -0.03 -0.04 2.12 2.10 2dn6A16 VAL 8 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 2dn6A16 VAL 8 HG23 0.05 -0.03 -0.23 -0.04 0.95 0.69 2dn6A16 LEU 9 H -0.01 0.57 0.30 -0.55 8.37 8.68 2dn6A16 LEU 9 HA -0.05 0.07 0.57 -0.75 4.35 4.19 2dn6A16 LEU 9 HB2 -0.10 -0.02 0.13 -0.04 1.64 1.60 2dn6A16 LEU 9 HB3 -0.08 -0.01 0.07 -0.04 1.64 1.58 2dn6A16 LEU 9 HG -0.01 0.04 0.07 -0.04 1.64 1.69 2dn6A16 LEU 9 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.72 2dn6A16 LEU 9 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2dn6A16 LYS 10 H -0.13 0.26 0.20 -0.55 8.42 8.19 2dn6A16 LYS 10 HA -0.26 0.23 0.90 -0.75 4.32 4.44 2dn6A16 LYS 10 HB2 -0.55 0.04 -0.06 -0.04 1.87 1.25 2dn6A16 LYS 10 HB3 -1.04 -0.06 -0.03 -0.04 1.79 0.63 2dn6A16 LYS 10 HG2 -0.83 -0.07 0.02 -0.04 1.46 0.53 2dn6A16 LYS 10 HG3 -0.55 0.07 0.03 -0.04 1.46 0.97 2dn6A16 LYS 10 HD2 -1.08 0.06 -0.09 -0.04 1.69 0.53 2dn6A16 LYS 10 HD3 -3.66 -0.03 -0.08 -0.04 1.68 -2.13 2dn6A16 LYS 10 HE2 -1.02 -0.03 -0.16 -0.04 2.99 1.74 2dn6A16 LYS 10 HE3 -0.86 -0.03 -0.06 -0.04 2.99 1.99 2dn6A16 GLN 11 H -0.23 0.24 0.14 -0.55 8.47 8.07 2dn6A16 GLN 11 HA -0.25 0.41 0.80 -0.75 4.36 4.57 2dn6A16 GLN 11 HB2 0.07 -0.04 0.03 -0.04 2.15 2.17 2dn6A16 GLN 11 HB3 0.07 0.07 -0.19 -0.04 2.02 1.93 2dn6A16 GLN 11 HG2 0.07 0.01 -0.11 -0.04 2.40 2.33 2dn6A16 GLN 11 HG3 0.19 -0.02 0.02 -0.04 2.39 2.54 2dn6A16 GLN 11 HE21 0.20 0.02 -0.14 -0.04 6.97 7.00 2dn6A16 GLN 11 HE22 0.20 0.01 -0.07 -0.04 7.69 7.79 2dn6A16 GLY 12 H -0.98 0.33 0.26 -0.55 8.43 7.50 2dn6A16 GLY 12 HA2 -0.50 0.02 0.45 -0.51 4.01 3.47 2dn6A16 GLY 12 HA3 0.02 0.10 0.39 -0.51 4.01 4.00 2dn6A16 TYR 13 H 0.38 0.13 0.13 -0.55 8.29 8.38 2dn6A16 TYR 13 HA 0.36 0.09 0.30 -0.75 4.56 4.56 2dn6A16 TYR 13 HB2 0.31 -0.01 0.16 -0.04 3.06 3.48 2dn6A16 TYR 13 HB3 0.24 0.02 -0.06 -0.04 2.98 3.13 2dn6A16 TYR 13 HD2 0.38 -0.01 -0.18 -0.04 7.15 7.30 2dn6A16 TYR 13 HE2 0.14 0.07 -0.02 -0.04 6.85 7.00 2dn6A16 MET 14 H 0.36 0.82 0.44 -0.55 8.47 9.55 2dn6A16 MET 14 HA -0.01 0.15 0.96 -0.75 4.52 4.86 2dn6A16 MET 14 HB2 -0.53 0.03 0.06 -0.04 2.15 1.68 2dn6A16 MET 14 HB3 -0.51 0.04 0.03 -0.04 2.03 1.55 2dn6A16 MET 14 HG2 -0.28 0.01 -0.13 -0.04 2.63 2.18 2dn6A16 MET 14 HG3 -0.43 0.13 -0.26 -0.04 2.56 1.96 2dn6A16 MET 14 HE3 -2.15 0.00 -0.10 -0.04 2.10 -0.19 2dn6A16 MET 15 H -0.05 0.31 0.20 -0.55 8.47 8.38 2dn6A16 MET 15 HA 0.19 0.38 0.78 -0.75 4.52 5.12 2dn6A16 MET 15 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.19 2dn6A16 MET 15 HB3 0.33 -0.02 -0.16 -0.04 2.03 2.13 2dn6A16 MET 15 HG2 0.11 -0.05 -0.35 -0.04 2.63 2.30 2dn6A16 MET 15 HG3 0.02 -0.00 -0.10 -0.04 2.56 2.43 2dn6A16 MET 15 HE3 0.14 -0.04 -0.34 -0.04 2.10 1.81 2dn6A16 LYS 16 H 0.20 0.45 0.28 -0.55 8.42 8.79 2dn6A16 LYS 16 HA 0.09 0.23 1.10 -0.75 4.32 4.98 2dn6A16 LYS 16 HB2 0.27 -0.06 -0.04 -0.04 1.87 2.00 2dn6A16 LYS 16 HB3 0.12 -0.02 0.08 -0.04 1.79 1.93 2dn6A16 LYS 16 HG2 -0.10 -0.02 -0.33 -0.04 1.46 0.97 2dn6A16 LYS 16 HG3 -0.08 0.18 0.06 -0.04 1.46 1.59 2dn6A16 LYS 16 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.50 2dn6A16 LYS 16 HD3 0.20 -0.05 -0.11 -0.04 1.68 1.68 2dn6A16 LYS 16 HE2 -0.20 0.02 -0.09 -0.04 2.99 2.67 2dn6A16 LYS 16 HE3 -0.48 -0.04 -0.07 -0.04 2.99 2.37 2dn6A16 LYS 17 H -0.17 0.66 0.28 -0.55 8.42 8.63 2dn6A16 LYS 17 HA -1.07 0.12 0.59 -0.75 4.32 3.21 2dn6A16 LYS 17 HB2 -0.70 -0.07 0.06 -0.04 1.87 1.13 2dn6A16 LYS 17 HB3 -0.41 -0.02 0.11 -0.04 1.79 1.43 2dn6A16 LYS 17 HG2 -0.53 0.11 -0.18 -0.04 1.46 0.82 2dn6A16 LYS 17 HG3 -1.45 0.06 0.02 -0.04 1.46 0.05 2dn6A16 LYS 17 HD2 -0.41 -0.04 -0.11 -0.04 1.69 1.09 2dn6A16 LYS 17 HD3 -0.23 -0.04 -0.10 -0.04 1.68 1.28 2dn6A16 LYS 17 HE2 0.02 -0.06 -0.12 -0.04 2.99 2.80 2dn6A16 LYS 17 HE3 -0.22 0.09 -0.13 -0.04 2.99 2.69 2dn6A16 GLY 18 H -0.41 0.28 0.23 -0.55 8.43 7.98 2dn6A16 GLY 18 HA2 -0.16 0.05 0.39 -0.51 4.01 3.78 2dn6A16 GLY 18 HA3 -0.11 -0.10 0.42 -0.51 4.01 3.71 2dn6A16 HIS 19 H 0.06 0.04 0.12 -0.55 8.41 8.08 2dn6A16 HIS 19 HA -0.13 0.18 0.60 -0.75 4.63 4.52 2dn6A16 HIS 19 HB2 -0.09 0.00 0.11 -0.04 3.26 3.24 2dn6A16 HIS 19 HB3 -0.08 -0.09 0.14 -0.04 3.20 3.12 2dn6A16 HIS 19 HD2 -0.08 -0.03 -0.00 -0.04 6.97 6.81 2dn6A16 HIS 19 HE1 -0.05 0.01 0.01 -0.04 7.75 7.68 2dn6A16 ARG 20 H -0.00 0.12 0.12 -0.55 8.46 8.14 2dn6A16 ARG 20 HA -0.08 0.08 0.26 -0.75 4.34 3.84 2dn6A16 ARG 20 HB2 -0.03 0.02 0.03 -0.04 1.90 1.87 2dn6A16 ARG 20 HB3 -0.03 0.02 0.12 -0.04 1.80 1.87 2dn6A16 ARG 20 HG2 -0.00 0.03 0.01 -0.04 1.67 1.67 2dn6A16 ARG 20 HG3 0.01 -0.18 0.03 -0.04 1.67 1.49 2dn6A16 ARG 20 HD2 -0.02 0.01 -0.34 -0.04 3.22 2.82 2dn6A16 ARG 20 HD3 -0.02 0.02 -0.21 -0.04 3.22 2.97 2dn6A16 ARG 21 H -0.01 -0.12 -0.66 -0.55 8.46 7.12 2dn6A16 ARG 21 HA -0.04 -0.01 0.35 -0.75 4.34 3.88 2dn6A16 ARG 21 HB2 -0.04 -0.05 0.01 -0.04 1.90 1.78 2dn6A16 ARG 21 HB3 -0.05 -0.01 -0.09 -0.04 1.80 1.61 2dn6A16 ARG 21 HG2 -0.04 0.09 -0.13 -0.04 1.67 1.55 2dn6A16 ARG 21 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.58 2dn6A16 ARG 21 HD2 -0.05 -0.02 -0.10 -0.04 3.22 3.01 2dn6A16 ARG 21 HD3 -0.03 0.03 -0.06 -0.04 3.22 3.12 2dn6A16 LYS 22 H -0.04 0.05 0.14 -0.55 8.42 8.02 2dn6A16 LYS 22 HA -0.13 0.09 0.41 -0.75 4.32 3.93 2dn6A16 LYS 22 HB2 0.00 -0.04 0.21 -0.04 1.87 2.00 2dn6A16 LYS 22 HB3 0.05 0.01 0.05 -0.04 1.79 1.85 2dn6A16 LYS 22 HG2 0.05 -0.05 0.04 -0.04 1.46 1.46 2dn6A16 LYS 22 HG3 0.00 0.07 0.03 -0.04 1.46 1.53 2dn6A16 LYS 22 HD2 -0.02 -0.01 0.13 -0.04 1.69 1.75 2dn6A16 LYS 22 HD3 0.00 -0.03 0.07 -0.04 1.68 1.68 2dn6A16 LYS 22 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2dn6A16 LYS 22 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2dn6A16 ASN 23 H -0.39 0.35 0.30 -0.55 8.53 8.24 2dn6A16 ASN 23 HA -0.03 0.09 0.68 -0.75 4.76 4.74 2dn6A16 ASN 23 HB2 -0.08 0.03 -0.33 -0.04 2.88 2.46 2dn6A16 ASN 23 HB3 -0.15 -0.05 0.01 -0.04 2.79 2.56 2dn6A16 ASN 23 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 2dn6A16 ASN 23 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2dn6A16 TRP 24 H 0.14 0.22 0.13 -0.55 7.97 7.92 2dn6A16 TRP 24 HA -0.02 0.24 0.87 -0.75 4.62 4.95 2dn6A16 TRP 24 HB2 -0.02 -0.01 0.03 -0.04 3.23 3.19 2dn6A16 TRP 24 HB3 -0.02 -0.02 -0.11 -0.04 3.23 3.04 2dn6A16 TRP 24 HD1 -0.02 -0.02 -0.21 -0.04 7.22 6.94 2dn6A16 TRP 24 HE1 -0.03 -0.03 -0.14 -0.04 10.20 9.96 2dn6A16 TRP 24 HE3 -0.07 -0.06 -0.44 -0.04 7.59 6.98 2dn6A16 TRP 24 HZ2 -0.06 -0.02 -0.16 -0.04 7.44 7.15 2dn6A16 TRP 24 HZ3 -0.17 0.08 -0.24 -0.04 7.13 6.76 2dn6A16 TRP 24 HH2 -0.14 -0.02 -0.24 -0.04 7.19 6.75 2dn6A16 THR 25 H 0.20 0.37 0.14 -0.55 8.28 8.45 2dn6A16 THR 25 HA 0.12 0.10 0.85 -0.75 4.39 4.71 2dn6A16 THR 25 HB 0.08 0.07 0.06 -0.04 4.32 4.49 2dn6A16 THR 25 HG23 0.05 -0.01 -0.19 -0.04 1.22 1.03 2dn6A16 GLU 26 H 0.09 0.10 0.13 -0.55 8.60 8.38 2dn6A16 GLU 26 HA 0.17 0.09 0.26 -0.75 4.29 4.06 2dn6A16 GLU 26 HB2 0.05 -0.01 0.04 -0.04 2.09 2.14 2dn6A16 GLU 26 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 2dn6A16 GLU 26 HG2 0.15 -0.04 -0.16 -0.04 2.34 2.25 2dn6A16 GLU 26 HG3 0.18 0.00 -0.30 -0.04 2.34 2.18 2dn6A16 ARG 27 H 0.36 0.33 0.23 -0.55 8.46 8.83 2dn6A16 ARG 27 HA 0.40 0.13 0.53 -0.75 4.34 4.66 2dn6A16 ARG 27 HB2 0.27 0.03 -0.07 -0.04 1.90 2.08 2dn6A16 ARG 27 HB3 0.18 -0.00 -0.14 -0.04 1.80 1.80 2dn6A16 ARG 27 HG2 0.20 0.04 0.24 -0.04 1.67 2.10 2dn6A16 ARG 27 HG3 0.16 0.09 -0.30 -0.04 1.67 1.58 2dn6A16 ARG 27 HD2 0.19 -0.05 -0.12 -0.04 3.22 3.20 2dn6A16 ARG 27 HD3 0.15 -0.06 -0.01 -0.04 3.22 3.26 2dn6A16 TRP 28 H 0.60 0.35 -0.01 -0.55 7.97 8.36 2dn6A16 TRP 28 HA 0.05 -0.05 0.36 -0.75 4.62 4.22 2dn6A16 TRP 28 HB2 -0.08 -0.18 -0.35 -0.04 3.23 2.59 2dn6A16 TRP 28 HB3 0.13 0.19 0.20 -0.04 3.23 3.71 2dn6A16 TRP 28 HD1 0.09 -0.07 -0.09 -0.04 7.22 7.10 2dn6A16 TRP 28 HE1 -0.02 0.04 -0.09 -0.04 10.20 10.09 2dn6A16 TRP 28 HE3 -1.64 -0.01 -0.14 -0.04 7.59 5.76 2dn6A16 TRP 28 HZ2 -0.02 0.07 -0.10 -0.04 7.44 7.35 2dn6A16 TRP 28 HZ3 -0.23 -0.07 0.05 -0.04 7.13 6.83 2dn6A16 TRP 28 HH2 -0.02 0.09 -0.11 -0.04 7.19 7.10 2dn6A16 PHE 29 H -0.52 0.19 0.21 -0.55 8.34 7.67 2dn6A16 PHE 29 HA 0.08 0.16 1.05 -0.75 4.62 5.16 2dn6A16 PHE 29 HB2 -0.27 0.12 0.17 -0.04 3.15 3.12 2dn6A16 PHE 29 HB3 -0.01 -0.03 -0.09 -0.04 3.06 2.89 2dn6A16 PHE 29 HD2 -0.04 0.09 -0.13 -0.04 7.28 7.16 2dn6A16 PHE 29 HE2 -0.07 0.04 -0.17 -0.04 7.38 7.14 2dn6A16 PHE 29 HZ -0.17 0.00 -0.16 -0.04 7.32 6.96 2dn6A16 VAL 30 H 0.17 0.83 0.33 -0.55 8.24 9.02 2dn6A16 VAL 30 HA 0.10 0.29 1.08 -0.75 4.13 4.84 2dn6A16 VAL 30 HB 0.31 0.00 0.20 -0.04 2.12 2.59 2dn6A16 VAL 30 HG13 0.17 0.00 -0.16 -0.04 0.97 0.94 2dn6A16 VAL 30 HG23 0.38 -0.00 -0.17 -0.04 0.95 1.13 2dn6A16 LEU 31 H 0.16 0.46 0.09 -0.55 8.37 8.52 2dn6A16 LEU 31 HA 0.19 0.07 0.66 -0.75 4.35 4.52 2dn6A16 LEU 31 HB2 0.33 -0.00 0.05 -0.04 1.64 1.97 2dn6A16 LEU 31 HB3 -0.10 -0.15 0.25 -0.04 1.64 1.60 2dn6A16 LEU 31 HG -0.01 0.03 -0.14 -0.04 1.64 1.47 2dn6A16 LEU 31 HD13 0.12 0.06 -0.04 -0.04 0.93 1.02 2dn6A16 LEU 31 HD23 -0.15 -0.01 -0.09 -0.04 0.89 0.60 2dn6A16 LYS 32 H 0.09 0.28 0.47 -0.55 8.42 8.71 2dn6A16 LYS 32 HA 0.04 0.06 0.59 -0.75 4.32 4.25 2dn6A16 LYS 32 HB2 0.06 0.02 -0.15 -0.04 1.87 1.76 2dn6A16 LYS 32 HB3 0.04 -0.15 0.01 -0.04 1.79 1.65 2dn6A16 LYS 32 HG2 0.09 -0.02 -0.12 -0.04 1.46 1.37 2dn6A16 LYS 32 HG3 0.07 -0.04 -0.10 -0.04 1.46 1.35 2dn6A16 LYS 32 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 2dn6A16 LYS 32 HD3 0.05 0.16 -0.21 -0.04 1.68 1.64 2dn6A16 LYS 32 HE2 0.08 -0.07 -0.20 -0.04 2.99 2.75 2dn6A16 LYS 32 HE3 0.08 -0.01 -0.10 -0.04 2.99 2.92 2dn6A16 PRO 33 HA 0.01 0.12 0.46 -0.51 4.44 4.52 2dn6A16 PRO 33 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2dn6A16 PRO 33 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2dn6A16 PRO 33 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 2dn6A16 PRO 33 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 2dn6A16 PRO 33 HD2 0.03 -0.01 0.16 -0.04 3.68 3.83 2dn6A16 PRO 33 HD3 0.02 0.46 0.26 -0.04 3.65 4.35 2dn6A16 ASN 34 H 0.03 0.04 -0.22 -0.55 8.53 7.83 2dn6A16 ASN 34 HA 0.03 0.28 0.73 -0.75 4.76 5.04 2dn6A16 ASN 34 HB2 0.03 -0.06 -0.01 -0.04 2.88 2.80 2dn6A16 ASN 34 HB3 0.03 0.01 0.17 -0.04 2.79 2.95 2dn6A16 ASN 34 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 2dn6A16 ASN 34 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 2dn6A16 ILE 35 H 0.04 0.35 -0.23 -0.55 8.25 7.85 2dn6A16 ILE 35 HA 0.02 0.10 0.39 -0.75 4.18 3.95 2dn6A16 ILE 35 HB 0.03 0.26 -0.26 -0.04 1.89 1.88 2dn6A16 ILE 35 HG12 0.01 -0.15 -0.13 -0.04 1.49 1.18 2dn6A16 ILE 35 HG13 0.01 0.22 -0.22 -0.04 1.21 1.19 2dn6A16 ILE 35 HG23 0.04 -0.03 -0.27 -0.04 0.93 0.63 2dn6A16 ILE 35 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 2dn6A16 ILE 36 H 0.01 0.17 0.07 -0.55 8.25 7.95 2dn6A16 ILE 36 HA 0.10 0.14 0.94 -0.75 4.18 4.61 2dn6A16 ILE 36 HB -0.01 -0.02 0.11 -0.04 1.89 1.94 2dn6A16 ILE 36 HG12 0.12 0.01 0.07 -0.04 1.49 1.66 2dn6A16 ILE 36 HG13 0.05 -0.05 -0.68 -0.04 1.21 0.49 2dn6A16 ILE 36 HG23 0.21 0.02 -0.18 -0.04 0.93 0.94 2dn6A16 ILE 36 HD13 0.09 -0.00 -0.12 -0.04 0.88 0.81 2dn6A16 SER 37 H 0.09 0.44 0.28 -0.55 8.46 8.73 2dn6A16 SER 37 HA -0.08 0.27 1.10 -0.75 4.49 5.03 2dn6A16 SER 37 HB2 0.03 -0.01 0.07 -0.04 3.95 4.00 2dn6A16 SER 37 HB3 -0.39 0.03 0.11 -0.04 3.93 3.63 2dn6A16 TYR 38 H -0.66 0.29 0.29 -0.55 8.29 7.66 2dn6A16 TYR 38 HA -0.21 0.14 1.06 -0.75 4.56 4.79 2dn6A16 TYR 38 HB2 -0.64 0.14 -0.04 -0.04 3.06 2.48 2dn6A16 TYR 38 HB3 -1.13 -0.01 -0.08 -0.04 2.98 1.72 2dn6A16 TYR 38 HD2 -0.18 0.02 -0.11 -0.04 7.15 6.84 2dn6A16 TYR 38 HE2 0.05 0.02 -0.12 -0.04 6.85 6.77 2dn6A16 TYR 39 H 0.38 0.34 0.12 -0.55 8.29 8.58 2dn6A16 TYR 39 HA 0.00 0.20 1.18 -0.75 4.56 5.19 2dn6A16 TYR 39 HB2 0.22 0.15 0.21 -0.04 3.06 3.60 2dn6A16 TYR 39 HB3 0.07 -0.08 0.09 -0.04 2.98 3.02 2dn6A16 TYR 39 HD2 0.12 -0.02 -0.56 -0.04 7.15 6.64 2dn6A16 TYR 39 HE2 0.04 0.07 -0.25 -0.04 6.85 6.68 2dn6A16 VAL 40 H 0.12 0.28 0.20 -0.55 8.24 8.29 2dn6A16 VAL 40 HA 0.20 0.08 0.39 -0.75 4.13 4.04 2dn6A16 VAL 40 HB 0.12 0.02 0.03 -0.04 2.12 2.24 2dn6A16 VAL 40 HG13 0.09 0.03 0.07 -0.04 0.97 1.11 2dn6A16 VAL 40 HG23 0.10 0.00 0.06 -0.04 0.95 1.07 2dn6A16 SER 41 H 0.22 -0.06 -0.64 -0.55 8.46 7.44 2dn6A16 SER 41 HA 0.36 0.26 0.95 -0.75 4.49 5.31 2dn6A16 SER 41 HB2 0.10 0.09 -0.06 -0.04 3.95 4.03 2dn6A16 SER 41 HB3 0.04 -0.17 0.04 -0.04 3.93 3.79 2dn6A16 GLU 42 H -0.10 0.22 0.11 -0.55 8.60 8.29 2dn6A16 GLU 42 HA -1.73 0.21 0.82 -0.75 4.29 2.84 2dn6A16 GLU 42 HB2 -2.80 0.05 0.15 -0.04 2.09 -0.56 2dn6A16 GLU 42 HB3 -1.70 -0.02 0.04 -0.04 1.99 0.28 2dn6A16 GLU 42 HG2 -0.30 -0.04 -0.00 -0.04 2.34 1.95 2dn6A16 GLU 42 HG3 -0.57 0.06 0.02 -0.04 2.34 1.80 2dn6A16 ASP 43 H -0.21 0.00 -0.39 -0.55 8.40 7.26 2dn6A16 ASP 43 HA -0.22 0.29 0.77 -0.75 4.63 4.72 2dn6A16 ASP 43 HB2 -0.08 -0.13 0.01 -0.04 2.71 2.47 2dn6A16 ASP 43 HB3 -0.09 0.10 0.04 -0.04 2.70 2.71 2dn6A16 LEU 44 H -0.27 0.04 -0.18 -0.55 8.37 7.41 2dn6A16 LEU 44 HA -1.19 0.02 0.15 -0.75 4.35 2.58 2dn6A16 LEU 44 HB2 -0.23 0.25 0.04 -0.04 1.64 1.65 2dn6A16 LEU 44 HB3 -0.47 0.00 0.08 -0.04 1.64 1.21 2dn6A16 LEU 44 HG -0.22 -0.01 -0.59 -0.04 1.64 0.79 2dn6A16 LEU 44 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.75 2dn6A16 LEU 44 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.55 2dn6A16 LYS 45 H -0.07 -0.18 -0.30 -0.55 8.42 7.32 2dn6A16 LYS 45 HA -0.00 0.29 0.83 -0.75 4.32 4.69 2dn6A16 LYS 45 HB2 0.00 -0.12 -0.02 -0.04 1.87 1.69 2dn6A16 LYS 45 HB3 0.01 0.05 -0.03 -0.04 1.79 1.77 2dn6A16 LYS 45 HG2 -0.07 0.20 -0.46 -0.04 1.46 1.09 2dn6A16 LYS 45 HG3 -0.04 -0.04 -0.09 -0.04 1.46 1.25 2dn6A16 LYS 45 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 2dn6A16 LYS 45 HD3 -0.03 0.10 -0.08 -0.04 1.68 1.62 2dn6A16 LYS 45 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2dn6A16 LYS 45 HE3 -0.04 0.05 -0.03 -0.04 2.99 2.92 2dn6A16 ASP 46 H 0.12 -0.11 0.02 -0.55 8.40 7.89 2dn6A16 ASP 46 HA 0.09 0.26 0.89 -0.75 4.63 5.12 2dn6A16 ASP 46 HB2 0.07 -0.01 0.04 -0.04 2.71 2.76 2dn6A16 ASP 46 HB3 0.10 -0.14 0.16 -0.04 2.70 2.78 2dn6A16 LYS 47 H 0.06 0.28 0.09 -0.55 8.42 8.30 2dn6A16 LYS 47 HA -0.48 0.13 0.83 -0.75 4.32 4.05 2dn6A16 LYS 47 HB2 -0.06 0.01 -0.14 -0.04 1.87 1.64 2dn6A16 LYS 47 HB3 -0.12 0.05 -0.02 -0.04 1.79 1.66 2dn6A16 LYS 47 HG2 -0.41 -0.01 -0.20 -0.04 1.46 0.80 2dn6A16 LYS 47 HG3 -0.95 -0.04 -0.01 -0.04 1.46 0.42 2dn6A16 LYS 47 HD2 -0.25 0.01 -0.12 -0.04 1.69 1.29 2dn6A16 LYS 47 HD3 -0.11 0.01 -0.12 -0.04 1.68 1.43 2dn6A16 LYS 47 HE2 -0.08 0.01 -0.13 -0.04 2.99 2.75 2dn6A16 LYS 47 HE3 -0.12 -0.02 -0.20 -0.04 2.99 2.61 2dn6A16 LYS 48 H -0.63 0.37 0.35 -0.55 8.42 7.96 2dn6A16 LYS 48 HA -0.14 0.18 0.89 -0.75 4.32 4.49 2dn6A16 LYS 48 HB2 -0.76 0.11 0.24 -0.04 1.87 1.41 2dn6A16 LYS 48 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 2dn6A16 LYS 48 HG2 -0.04 -0.11 -0.09 -0.04 1.46 1.19 2dn6A16 LYS 48 HG3 0.14 0.02 0.01 -0.04 1.46 1.58 2dn6A16 LYS 48 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 2dn6A16 LYS 48 HD3 -0.01 0.06 0.08 -0.04 1.68 1.77 2dn6A16 LYS 48 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.92 2dn6A16 LYS 48 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 2dn6A16 GLY 49 H -0.95 0.13 0.30 -0.55 8.43 7.36 2dn6A16 GLY 49 HA2 -0.14 0.13 0.43 -0.51 4.01 3.93 2dn6A16 GLY 49 HA3 -0.06 0.09 0.34 -0.51 4.01 3.87 2dn6A16 ASP 50 H 0.01 0.26 0.16 -0.55 8.40 8.28 2dn6A16 ASP 50 HA -0.05 0.20 0.87 -0.75 4.63 4.89 2dn6A16 ASP 50 HB2 -0.01 0.02 -0.01 -0.04 2.71 2.67 2dn6A16 ASP 50 HB3 -0.02 -0.02 -0.07 -0.04 2.70 2.55 2dn6A16 ILE 51 H -0.05 0.57 0.15 -0.55 8.25 8.38 2dn6A16 ILE 51 HA -0.08 0.13 0.79 -0.75 4.18 4.27 2dn6A16 ILE 51 HB -0.20 -0.03 0.17 -0.04 1.89 1.80 2dn6A16 ILE 51 HG12 -2.14 0.02 -0.13 -0.04 1.49 -0.81 2dn6A16 ILE 51 HG13 -0.43 -0.09 -0.17 -0.04 1.21 0.48 2dn6A16 ILE 51 HG23 -0.25 0.01 -0.22 -0.04 0.93 0.43 2dn6A16 ILE 51 HD13 -0.69 0.01 -0.10 -0.04 0.88 0.06 2dn6A16 LEU 52 H 0.03 0.22 0.08 -0.55 8.37 8.14 2dn6A16 LEU 52 HA 0.03 0.02 0.39 -0.75 4.35 4.04 2dn6A16 LEU 52 HB2 0.08 -0.05 0.15 -0.04 1.64 1.78 2dn6A16 LEU 52 HB3 0.06 0.11 0.04 -0.04 1.64 1.81 2dn6A16 LEU 52 HG 0.04 0.01 0.10 -0.04 1.64 1.75 2dn6A16 LEU 52 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 2dn6A16 LEU 52 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2dn6A16 LEU 53 H 0.03 0.12 0.20 -0.55 8.37 8.17 2dn6A16 LEU 53 HA 0.02 0.05 0.42 -0.75 4.35 4.09 2dn6A16 LEU 53 HB2 0.03 -0.01 -0.26 -0.04 1.64 1.37 2dn6A16 LEU 53 HB3 0.03 0.06 -0.16 -0.04 1.64 1.53 2dn6A16 LEU 53 HG 0.02 -0.01 -0.15 -0.04 1.64 1.45 2dn6A16 LEU 53 HD13 0.04 -0.03 -0.22 -0.04 0.93 0.68 2dn6A16 LEU 53 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 2dn6A16 ASP 54 H 0.01 0.26 0.11 -0.55 8.40 8.23 2dn6A16 ASP 54 HA 0.03 0.12 0.41 -0.75 4.63 4.44 2dn6A16 ASP 54 HB2 0.09 -0.05 0.02 -0.04 2.71 2.73 2dn6A16 ASP 54 HB3 0.12 0.23 -0.02 -0.04 2.70 2.99 2dn6A16 GLU 55 H 0.01 0.21 0.05 -0.55 8.60 8.32 2dn6A16 GLU 55 HA -0.01 0.09 0.27 -0.75 4.29 3.89 2dn6A16 GLU 55 HB2 -0.03 0.03 -0.01 -0.04 2.09 2.03 2dn6A16 GLU 55 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 2dn6A16 GLU 55 HG2 0.01 -0.11 0.06 -0.04 2.34 2.25 2dn6A16 GLU 55 HG3 -0.03 0.03 -0.04 -0.04 2.34 2.25 2dn6A16 ASN 56 H -0.13 -0.02 -0.33 -0.55 8.53 7.50 2dn6A16 ASN 56 HA -0.19 0.02 0.32 -0.75 4.76 4.15 2dn6A16 ASN 56 HB2 -1.03 -0.10 0.03 -0.04 2.88 1.73 2dn6A16 ASN 56 HB3 -0.70 0.01 0.00 -0.04 2.79 2.06 2dn6A16 ASN 56 HD21 -0.16 0.01 0.01 -0.04 7.03 6.85 2dn6A16 ASN 56 HD22 0.11 0.02 0.01 -0.04 7.74 7.84 2dn6A16 CYS 57 H -0.22 -0.01 -0.12 -0.55 8.50 7.61 2dn6A16 CYS 57 HA -0.12 0.11 0.56 -0.75 4.58 4.38 2dn6A16 CYS 57 HB2 -0.04 -0.06 0.18 -0.04 2.97 3.01 2dn6A16 CYS 57 HB3 -0.03 -0.02 -0.06 -0.04 2.97 2.82 2dn6A16 CYS 58 H -0.06 0.65 0.40 -0.55 8.50 8.94 2dn6A16 CYS 58 HA -0.13 0.10 0.62 -0.75 4.58 4.41 2dn6A16 CYS 58 HB2 -0.09 0.26 -0.20 -0.04 2.97 2.89 2dn6A16 CYS 58 HB3 -0.11 -0.08 -0.01 -0.04 2.97 2.74 2dn6A16 VAL 59 H -0.33 0.21 0.21 -0.55 8.24 7.78 2dn6A16 VAL 59 HA 0.00 0.15 1.15 -0.75 4.13 4.68 2dn6A16 VAL 59 HB 0.02 -0.02 -0.09 -0.04 2.12 1.99 2dn6A16 VAL 59 HG13 -0.10 -0.00 0.02 -0.04 0.97 0.85 2dn6A16 VAL 59 HG23 0.14 0.03 -0.13 -0.04 0.95 0.94 2dn6A16 GLU 60 H 0.06 0.66 0.39 -0.55 8.60 9.16 2dn6A16 GLU 60 HA 0.01 0.18 0.90 -0.75 4.29 4.63 2dn6A16 GLU 60 HB2 0.03 -0.00 -0.00 -0.04 2.09 2.07 2dn6A16 GLU 60 HB3 0.02 -0.01 0.04 -0.04 1.99 2.01 2dn6A16 GLU 60 HG2 -0.02 -0.05 -0.61 -0.04 2.34 1.61 2dn6A16 GLU 60 HG3 -0.00 -0.00 -0.12 -0.04 2.34 2.18 2dn6A16 SER 61 H 0.04 0.18 0.14 -0.55 8.46 8.28 2dn6A16 SER 61 HA 0.10 0.17 1.03 -0.75 4.49 5.04 2dn6A16 SER 61 HB2 0.04 -0.03 0.18 -0.04 3.95 4.09 2dn6A16 SER 61 HB3 0.05 0.08 0.04 -0.04 3.93 4.06 2dn6A16 LEU 62 H 0.08 0.26 0.13 -0.55 8.37 8.28 2dn6A16 LEU 62 HA 0.03 0.12 0.62 -0.75 4.35 4.37 2dn6A16 LEU 62 HB2 0.03 -0.06 -0.15 -0.04 1.64 1.42 2dn6A16 LEU 62 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 2dn6A16 LEU 62 HG 0.04 -0.10 -0.13 -0.04 1.64 1.42 2dn6A16 LEU 62 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.74 2dn6A16 LEU 62 HD23 0.02 0.02 -0.12 -0.04 0.89 0.78 2dn6A16 PRO 63 HA 0.01 0.10 0.36 -0.51 4.44 4.40 2dn6A16 PRO 63 HB2 0.01 0.02 0.11 -0.04 2.28 2.38 2dn6A16 PRO 63 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2dn6A16 PRO 63 HG2 0.02 0.04 -0.12 -0.04 2.03 1.92 2dn6A16 PRO 63 HG3 0.01 0.04 0.03 -0.04 2.03 2.08 2dn6A16 PRO 63 HD2 0.02 0.05 0.11 -0.04 3.68 3.83 2dn6A16 PRO 63 HD3 0.02 0.19 0.18 -0.04 3.65 3.99 2dn6A16 ASP 64 H 0.00 0.10 0.12 -0.55 8.40 8.07 2dn6A16 ASP 64 HA -0.02 0.06 0.43 -0.75 4.63 4.34 2dn6A16 ASP 64 HB2 -0.02 0.06 0.06 -0.04 2.71 2.77 2dn6A16 ASP 64 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 2dn6A16 LYS 65 H -0.02 0.25 0.09 -0.55 8.42 8.18 2dn6A16 LYS 65 HA 0.02 0.07 0.52 -0.75 4.32 4.18 2dn6A16 LYS 65 HB2 0.05 -0.03 0.04 -0.04 1.87 1.89 2dn6A16 LYS 65 HB3 0.03 0.09 -0.52 -0.04 1.79 1.35 2dn6A16 LYS 65 HG2 0.08 0.01 -0.22 -0.04 1.46 1.29 2dn6A16 LYS 65 HG3 0.14 0.01 -0.46 -0.04 1.46 1.12 2dn6A16 LYS 65 HD2 0.14 0.01 -0.16 -0.04 1.69 1.64 2dn6A16 LYS 65 HD3 0.06 -0.00 -0.13 -0.04 1.68 1.57 2dn6A16 LYS 65 HE2 0.07 0.03 -0.21 -0.04 2.99 2.84 2dn6A16 LYS 65 HE3 0.07 -0.01 -0.14 -0.04 2.99 2.87 2dn6A16 ASP 66 H 0.05 0.17 0.09 -0.55 8.40 8.17 2dn6A16 ASP 66 HA 0.08 0.03 0.29 -0.75 4.63 4.28 2dn6A16 ASP 66 HB2 0.27 0.06 -0.44 -0.04 2.71 2.55 2dn6A16 ASP 66 HB3 0.30 0.04 0.14 -0.04 2.70 3.14 2dn6A16 GLY 67 H -0.00 -0.01 -0.31 -0.55 8.43 7.56 2dn6A16 GLY 67 HA2 -0.03 -0.00 0.23 -0.51 4.01 3.70 2dn6A16 GLY 67 HA3 -0.04 0.07 0.39 -0.51 4.01 3.92 2dn6A16 LYS 68 H -0.06 0.01 -0.14 -0.55 8.42 7.67 2dn6A16 LYS 68 HA -0.14 0.20 0.80 -0.75 4.32 4.42 2dn6A16 LYS 68 HB2 -0.14 -0.03 -0.00 -0.04 1.87 1.66 2dn6A16 LYS 68 HB3 -0.20 -0.14 -0.01 -0.04 1.79 1.39 2dn6A16 LYS 68 HG2 -0.31 0.17 -0.68 -0.04 1.46 0.60 2dn6A16 LYS 68 HG3 -0.54 -0.04 -0.14 -0.04 1.46 0.70 2dn6A16 LYS 68 HD2 -0.45 -0.06 -0.00 -0.04 1.69 1.13 2dn6A16 LYS 68 HD3 -0.32 0.10 0.09 -0.04 1.68 1.50 2dn6A16 LYS 68 HE2 -0.61 -0.06 -0.04 -0.04 2.99 2.24 2dn6A16 LYS 68 HE3 -0.79 0.10 -0.07 -0.04 2.99 2.20 2dn6A16 LYS 69 H -0.10 0.08 0.12 -0.55 8.42 7.97 2dn6A16 LYS 69 HA -0.03 0.18 0.89 -0.75 4.32 4.61 2dn6A16 LYS 69 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.79 2dn6A16 LYS 69 HB3 -0.03 0.05 -0.06 -0.04 1.79 1.71 2dn6A16 LYS 69 HG2 -0.05 -0.09 0.12 -0.04 1.46 1.40 2dn6A16 LYS 69 HG3 -0.03 0.00 0.02 -0.04 1.46 1.41 2dn6A16 LYS 69 HD2 -0.05 0.03 -0.15 -0.04 1.69 1.48 2dn6A16 LYS 69 HD3 -0.08 -0.14 0.02 -0.04 1.68 1.44 2dn6A16 LYS 69 HE2 -0.06 0.14 0.13 -0.04 2.99 3.16 2dn6A16 LYS 69 HE3 -0.04 -0.04 0.04 -0.04 2.99 2.92 2dn6A16 CYS 70 H -0.06 0.07 0.07 -0.55 8.50 8.04 2dn6A16 CYS 70 HA 0.00 0.29 0.93 -0.75 4.58 5.04 2dn6A16 CYS 70 HB2 -0.01 0.05 -0.15 -0.04 2.97 2.82 2dn6A16 CYS 70 HB3 0.03 -0.03 -0.13 -0.04 2.97 2.80 2dn6A16 LEU 71 H 0.01 0.41 0.01 -0.55 8.37 8.25 2dn6A16 LEU 71 HA -0.07 0.05 1.06 -0.75 4.35 4.64 2dn6A16 LEU 71 HB2 -0.02 0.27 -0.05 -0.04 1.64 1.80 2dn6A16 LEU 71 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.55 2dn6A16 LEU 71 HG -0.19 -0.17 -0.26 -0.04 1.64 0.98 2dn6A16 LEU 71 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.72 2dn6A16 LEU 71 HD23 -0.39 0.03 -0.01 -0.04 0.89 0.47 2dn6A16 PHE 72 H -0.24 0.57 0.34 -0.55 8.34 8.46 2dn6A16 PHE 72 HA -0.01 -0.03 0.85 -0.75 4.62 4.68 2dn6A16 PHE 72 HB2 -0.02 0.14 0.10 -0.04 3.15 3.33 2dn6A16 PHE 72 HB3 -0.03 -0.02 -0.26 -0.04 3.06 2.71 2dn6A16 PHE 72 HD2 -0.07 -0.02 -0.29 -0.04 7.28 6.86 2dn6A16 PHE 72 HE2 -0.27 -0.03 -0.26 -0.04 7.38 6.77 2dn6A16 PHE 72 HZ -0.81 -0.01 -0.18 -0.04 7.32 6.28 2dn6A16 LEU 73 H 0.09 0.36 0.29 -0.55 8.37 8.57 2dn6A16 LEU 73 HA -0.11 0.12 1.21 -0.75 4.35 4.82 2dn6A16 LEU 73 HB2 -0.03 -0.04 -0.00 -0.04 1.64 1.52 2dn6A16 LEU 73 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2dn6A16 LEU 73 HG 0.01 0.17 -0.27 -0.04 1.64 1.51 2dn6A16 LEU 73 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 2dn6A16 LEU 73 HD23 0.02 0.03 -0.52 -0.04 0.89 0.38 2dn6A16 VAL 74 H 0.06 0.77 0.38 -0.55 8.24 8.90 2dn6A16 VAL 74 HA 0.06 0.15 1.12 -0.75 4.13 4.70 2dn6A16 VAL 74 HB 0.10 -0.03 0.14 -0.04 2.12 2.30 2dn6A16 VAL 74 HG13 0.03 0.05 -0.23 -0.04 0.97 0.78 2dn6A16 VAL 74 HG23 0.13 -0.01 -0.13 -0.04 0.95 0.90 2dn6A16 LYS 75 H 0.01 0.66 0.36 -0.55 8.42 8.90 2dn6A16 LYS 75 HA 0.04 0.08 0.95 -0.75 4.32 4.64 2dn6A16 LYS 75 HB2 -0.01 0.01 0.10 -0.04 1.87 1.92 2dn6A16 LYS 75 HB3 -0.00 0.10 -0.05 -0.04 1.79 1.79 2dn6A16 LYS 75 HG2 0.01 0.03 -0.09 -0.04 1.46 1.36 2dn6A16 LYS 75 HG3 0.01 -0.09 -0.31 -0.04 1.46 1.03 2dn6A16 LYS 75 HD2 0.00 -0.05 -0.12 -0.04 1.69 1.49 2dn6A16 LYS 75 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.55 2dn6A16 LYS 75 HE2 -0.00 0.07 -0.07 -0.04 2.99 2.94 2dn6A16 LYS 75 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 2dn6A16 CYS 76 H 0.07 0.42 0.21 -0.55 8.50 8.65 2dn6A16 CYS 76 HA -0.05 0.15 0.88 -0.75 4.58 4.80 2dn6A16 CYS 76 HB2 0.14 0.24 -0.01 -0.04 2.97 3.30 2dn6A16 CYS 76 HB3 0.13 -0.18 0.08 -0.04 2.97 2.96 2dn6A16 PHE 77 H -0.00 0.11 0.08 -0.55 8.34 7.98 2dn6A16 PHE 77 HA 0.02 0.08 0.31 -0.75 4.62 4.27 2dn6A16 PHE 77 HB2 0.03 -0.09 0.18 -0.04 3.15 3.22 2dn6A16 PHE 77 HB3 0.02 0.05 0.04 -0.04 3.06 3.12 2dn6A16 PHE 77 HD2 0.02 0.00 0.04 -0.04 7.28 7.30 2dn6A16 PHE 77 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 2dn6A16 PHE 77 HZ 0.01 0.04 0.01 -0.04 7.32 7.33 2dn6A16 ASP 78 H 0.22 -0.13 -0.03 -0.55 8.40 7.91 2dn6A16 ASP 78 HA 0.08 0.27 0.92 -0.75 4.63 5.14 2dn6A16 ASP 78 HB2 0.07 -0.05 0.02 -0.04 2.71 2.71 2dn6A16 ASP 78 HB3 0.05 -0.00 0.05 -0.04 2.70 2.76 2dn6A16 LYS 79 H 0.14 -0.18 0.02 -0.55 8.42 7.84 2dn6A16 LYS 79 HA 0.04 0.14 0.64 -0.75 4.32 4.39 2dn6A16 LYS 79 HB2 0.21 0.07 0.07 -0.04 1.87 2.18 2dn6A16 LYS 79 HB3 0.14 -0.02 0.08 -0.04 1.79 1.95 2dn6A16 LYS 79 HG2 0.19 -0.15 0.02 -0.04 1.46 1.48 2dn6A16 LYS 79 HG3 0.38 0.06 -0.30 -0.04 1.46 1.56 2dn6A16 LYS 79 HD2 0.17 -0.01 -0.04 -0.04 1.69 1.76 2dn6A16 LYS 79 HD3 0.29 0.04 0.00 -0.04 1.68 1.98 2dn6A16 LYS 79 HE2 0.13 0.00 0.04 -0.04 2.99 3.13 2dn6A16 LYS 79 HE3 0.17 -0.05 0.04 -0.04 2.99 3.10 2dn6A16 THR 80 H -0.07 0.19 0.21 -0.55 8.28 8.06 2dn6A16 THR 80 HA 0.15 0.23 0.95 -0.75 4.39 4.96 2dn6A16 THR 80 HB -0.02 -0.02 0.00 -0.04 4.32 4.24 2dn6A16 THR 80 HG23 0.01 0.03 -0.16 -0.04 1.22 1.05 2dn6A16 PHE 81 H 0.17 0.58 0.21 -0.55 8.34 8.74 2dn6A16 PHE 81 HA -0.08 0.16 0.80 -0.75 4.62 4.74 2dn6A16 PHE 81 HB2 0.00 -0.01 0.06 -0.04 3.15 3.15 2dn6A16 PHE 81 HB3 -0.03 0.00 -0.06 -0.04 3.06 2.94 2dn6A16 PHE 81 HD2 -0.06 -0.07 -0.41 -0.04 7.28 6.70 2dn6A16 PHE 81 HE2 -0.01 -0.06 -0.14 -0.04 7.38 7.12 2dn6A16 PHE 81 HZ 0.08 -0.03 -0.11 -0.04 7.32 7.22 2dn6A16 GLU 82 H -0.12 0.28 0.13 -0.55 8.60 8.35 2dn6A16 GLU 82 HA -0.08 0.05 0.93 -0.75 4.29 4.43 2dn6A16 GLU 82 HB2 -0.09 0.01 0.05 -0.04 2.09 2.01 2dn6A16 GLU 82 HB3 -0.17 0.01 0.21 -0.04 1.99 2.00 2dn6A16 GLU 82 HG2 0.17 -0.01 -0.18 -0.04 2.34 2.27 2dn6A16 GLU 82 HG3 0.01 0.01 -0.05 -0.04 2.34 2.26 2dn6A16 ILE 83 H -0.38 0.45 0.47 -0.55 8.25 8.23 2dn6A16 ILE 83 HA -0.19 0.21 1.07 -0.75 4.18 4.51 2dn6A16 ILE 83 HB -1.54 0.06 0.03 -0.04 1.89 0.40 2dn6A16 ILE 83 HG12 -0.62 0.01 -0.22 -0.04 1.49 0.62 2dn6A16 ILE 83 HG13 -0.23 -0.12 -0.61 -0.04 1.21 0.20 2dn6A16 ILE 83 HG23 -0.77 0.01 -0.15 -0.04 0.93 -0.02 2dn6A16 ILE 83 HD13 -0.26 -0.00 -0.14 -0.04 0.88 0.43 2dn6A16 SER 84 H -0.22 0.59 0.33 -0.55 8.46 8.62 2dn6A16 SER 84 HA -0.35 0.07 1.11 -0.75 4.49 4.56 2dn6A16 SER 84 HB2 -1.04 0.00 -0.03 -0.04 3.95 2.83 2dn6A16 SER 84 HB3 -0.38 -0.03 0.15 -0.04 3.93 3.62 2dn6A16 ALA 85 H -0.10 0.44 0.36 -0.55 8.40 8.56 2dn6A16 ALA 85 HA -0.02 0.15 0.91 -0.75 4.34 4.62 2dn6A16 ALA 85 HB3 0.16 -0.01 -0.03 -0.04 1.41 1.49 2dn6A16 SER 86 H 0.02 0.06 0.19 -0.55 8.46 8.18 2dn6A16 SER 86 HA -0.04 0.21 0.72 -0.75 4.49 4.62 2dn6A16 SER 86 HB2 0.02 0.08 0.11 -0.04 3.95 4.11 2dn6A16 SER 86 HB3 0.04 -0.11 0.22 -0.04 3.93 4.04 2dn6A16 ASP 87 H 0.04 0.03 0.19 -0.55 8.40 8.11 2dn6A16 ASP 87 HA 0.00 0.31 0.92 -0.75 4.63 5.11 2dn6A16 ASP 87 HB2 0.02 -0.07 0.08 -0.04 2.71 2.69 2dn6A16 ASP 87 HB3 0.01 0.17 0.03 -0.04 2.70 2.87 2dn6A16 LYS 88 H 0.01 0.26 0.12 -0.55 8.42 8.26 2dn6A16 LYS 88 HA 0.01 0.09 0.30 -0.75 4.32 3.97 2dn6A16 LYS 88 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2dn6A16 LYS 88 HB3 0.00 0.07 -0.00 -0.04 1.79 1.82 2dn6A16 LYS 88 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 2dn6A16 LYS 88 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 2dn6A16 LYS 88 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 2dn6A16 LYS 88 HD3 0.00 0.08 0.00 -0.04 1.68 1.72 2dn6A16 LYS 88 HE2 0.00 0.05 0.00 -0.04 2.99 3.01 2dn6A16 LYS 88 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 2dn6A16 LYS 89 H 0.02 0.03 -0.45 -0.55 8.42 7.46 2dn6A16 LYS 89 HA 0.00 0.09 0.34 -0.75 4.32 4.00 2dn6A16 LYS 89 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 2dn6A16 LYS 89 HB3 0.03 -0.11 0.09 -0.04 1.79 1.77 2dn6A16 LYS 89 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 2dn6A16 LYS 89 HG3 -0.00 0.04 0.02 -0.04 1.46 1.47 2dn6A16 LYS 89 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2dn6A16 LYS 89 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.62 2dn6A16 LYS 89 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2dn6A16 LYS 89 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2dn6A16 LYS 90 H 0.07 0.06 -0.03 -0.55 8.42 7.96 2dn6A16 LYS 90 HA 0.22 0.07 0.35 -0.75 4.32 4.21 2dn6A16 LYS 90 HB2 0.11 -0.15 0.25 -0.04 1.87 2.04 2dn6A16 LYS 90 HB3 0.20 0.08 0.00 -0.04 1.79 2.03 2dn6A16 LYS 90 HG2 0.18 0.03 0.08 -0.04 1.46 1.71 2dn6A16 LYS 90 HG3 0.36 0.08 0.04 -0.04 1.46 1.89 2dn6A16 LYS 90 HD2 0.10 0.02 0.00 -0.04 1.69 1.77 2dn6A16 LYS 90 HD3 0.09 -0.11 0.12 -0.04 1.68 1.73 2dn6A16 LYS 90 HE2 0.10 -0.01 0.06 -0.04 2.99 3.10 2dn6A16 LYS 90 HE3 0.14 0.06 0.03 -0.04 2.99 3.19 2dn6A16 LYS 91 H 0.07 0.31 -0.18 -0.55 8.42 8.06 2dn6A16 LYS 91 HA -0.13 0.03 0.21 -0.75 4.32 3.68 2dn6A16 LYS 91 HB2 0.06 -0.03 -0.12 -0.04 1.87 1.75 2dn6A16 LYS 91 HB3 0.02 -0.00 0.03 -0.04 1.79 1.79 2dn6A16 LYS 91 HG2 0.20 -0.01 -0.28 -0.04 1.46 1.33 2dn6A16 LYS 91 HG3 0.09 -0.04 -0.28 -0.04 1.46 1.19 2dn6A16 LYS 91 HD2 -0.00 -0.02 -0.25 -0.04 1.69 1.38 2dn6A16 LYS 91 HD3 -0.06 -0.04 -0.43 -0.04 1.68 1.11 2dn6A16 LYS 91 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.87 2dn6A16 LYS 91 HE3 0.10 0.17 -0.03 -0.04 2.99 3.19 2dn6A16 GLN 92 H -0.01 0.64 -0.06 -0.55 8.47 8.49 2dn6A16 GLN 92 HA -0.05 0.00 0.38 -0.75 4.36 3.94 2dn6A16 GLN 92 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.17 2dn6A16 GLN 92 HB3 -0.02 0.04 0.19 -0.04 2.02 2.19 2dn6A16 GLN 92 HG2 -0.03 0.01 -0.16 -0.04 2.40 2.18 2dn6A16 GLN 92 HG3 -0.02 -0.04 -0.04 -0.04 2.39 2.24 2dn6A16 GLN 92 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2dn6A16 GLN 92 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2dn6A16 GLU 93 H -0.02 0.57 0.10 -0.55 8.60 8.70 2dn6A16 GLU 93 HA -0.08 -0.03 0.33 -0.75 4.29 3.76 2dn6A16 GLU 93 HB2 -0.05 0.03 0.12 -0.04 2.09 2.14 2dn6A16 GLU 93 HB3 -0.18 -0.04 -0.02 -0.04 1.99 1.71 2dn6A16 GLU 93 HG2 -0.04 -0.00 0.15 -0.04 2.34 2.41 2dn6A16 GLU 93 HG3 -0.04 -0.14 -0.09 -0.04 2.34 2.03 2dn6A16 TRP 94 H 0.07 0.75 -0.22 -0.55 7.97 8.03 2dn6A16 TRP 94 HA -0.16 -0.05 0.37 -0.75 4.62 4.02 2dn6A16 TRP 94 HB2 -0.51 0.29 0.11 -0.04 3.23 3.08 2dn6A16 TRP 94 HB3 -0.52 -0.05 -0.09 -0.04 3.23 2.53 2dn6A16 TRP 94 HD1 -0.11 -0.01 -0.00 -0.04 7.22 7.06 2dn6A16 TRP 94 HE1 -0.07 -0.05 -0.10 -0.04 10.20 9.94 2dn6A16 TRP 94 HE3 -0.08 0.01 -0.08 -0.04 7.59 7.39 2dn6A16 TRP 94 HZ2 -0.19 -0.03 -0.17 -0.04 7.44 7.00 2dn6A16 TRP 94 HZ3 0.01 -0.02 -0.13 -0.04 7.13 6.95 2dn6A16 TRP 94 HH2 -0.07 0.06 -0.23 -0.04 7.19 6.90 2dn6A16 ILE 95 H -0.19 0.67 0.02 -0.55 8.25 8.19 2dn6A16 ILE 95 HA -0.09 -0.06 0.33 -0.75 4.18 3.61 2dn6A16 ILE 95 HB -0.08 0.10 0.21 -0.04 1.89 2.08 2dn6A16 ILE 95 HG12 -0.17 -0.08 -0.06 -0.04 1.49 1.14 2dn6A16 ILE 95 HG13 -0.48 0.24 0.05 -0.04 1.21 0.98 2dn6A16 ILE 95 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.68 2dn6A16 ILE 95 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 2dn6A16 GLN 96 H -0.04 0.78 -0.08 -0.55 8.47 8.59 2dn6A16 GLN 96 HA 0.02 -0.03 0.36 -0.75 4.36 3.95 2dn6A16 GLN 96 HB2 -0.05 0.13 0.05 -0.04 2.15 2.23 2dn6A16 GLN 96 HB3 -0.05 -0.03 -0.03 -0.04 2.02 1.87 2dn6A16 GLN 96 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 2dn6A16 GLN 96 HG3 -0.03 0.01 -0.07 -0.04 2.39 2.25 2dn6A16 GLN 96 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 2dn6A16 GLN 96 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 2dn6A16 ALA 97 H -0.07 0.61 -0.22 -0.55 8.40 8.18 2dn6A16 ALA 97 HA -0.07 -0.01 0.42 -0.75 4.34 3.93 2dn6A16 ALA 97 HB3 -0.18 0.01 0.11 -0.04 1.41 1.31 2dn6A16 ILE 98 H 0.03 0.74 0.06 -0.55 8.25 8.53 2dn6A16 ILE 98 HA 0.06 0.02 0.35 -0.75 4.18 3.85 2dn6A16 ILE 98 HB 0.07 0.03 0.09 -0.04 1.89 2.03 2dn6A16 ILE 98 HG12 0.22 -0.05 -0.04 -0.04 1.49 1.57 2dn6A16 ILE 98 HG13 0.20 0.18 0.06 -0.04 1.21 1.60 2dn6A16 ILE 98 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 2dn6A16 ILE 98 HD13 0.27 -0.03 -0.16 -0.04 0.88 0.92 2dn6A16 HIS 99 H 0.11 0.74 -0.00 -0.55 8.41 8.72 2dn6A16 HIS 99 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 2dn6A16 HIS 99 HB2 -0.00 0.13 0.12 -0.04 3.26 3.47 2dn6A16 HIS 99 HB3 -0.00 0.00 0.10 -0.04 3.20 3.26 2dn6A16 HIS 99 HD2 0.03 0.00 0.08 -0.04 6.97 7.03 2dn6A16 HIS 99 HE1 0.01 -0.02 0.04 -0.04 7.75 7.73 2dn6A16 SER 100 H 0.07 0.58 -0.14 -0.55 8.46 8.43 2dn6A16 SER 100 HA 0.00 -0.04 0.43 -0.75 4.49 4.12 2dn6A16 SER 100 HB2 -0.02 0.17 0.22 -0.04 3.95 4.27 2dn6A16 SER 100 HB3 -0.05 -0.08 0.04 -0.04 3.93 3.79 2dn6A16 THR 101 H 0.03 0.68 -0.10 -0.55 8.28 8.34 2dn6A16 THR 101 HA 0.03 -0.05 0.38 -0.75 4.39 3.99 2dn6A16 THR 101 HB 0.04 0.14 0.15 -0.04 4.32 4.60 2dn6A16 THR 101 HG23 0.03 -0.05 0.01 -0.04 1.22 1.17 2dn6A16 ILE 102 H 0.09 0.53 -0.42 -0.55 8.25 7.90 2dn6A16 ILE 102 HA 0.05 -0.05 0.36 -0.75 4.18 3.79 2dn6A16 ILE 102 HB 0.12 0.18 0.16 -0.04 1.89 2.31 2dn6A16 ILE 102 HG12 0.02 -0.18 -0.13 -0.04 1.49 1.16 2dn6A16 ILE 102 HG13 0.05 0.13 -0.04 -0.04 1.21 1.31 2dn6A16 ILE 102 HG23 0.02 0.05 -0.23 -0.04 0.93 0.73 2dn6A16 ILE 102 HD13 0.00 -0.04 -0.24 -0.04 0.88 0.56 2dn6A16 HIS 103 H 0.17 0.46 0.01 -0.55 8.41 8.50 2dn6A16 HIS 103 HA 0.02 -0.02 0.41 -0.75 4.63 4.28 2dn6A16 HIS 103 HB2 -0.01 -0.01 0.16 -0.04 3.26 3.37 2dn6A16 HIS 103 HB3 -0.01 0.21 0.22 -0.04 3.20 3.59 2dn6A16 HIS 103 HD2 -0.03 -0.00 0.03 -0.04 6.97 6.92 2dn6A16 HIS 103 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 2dn6A16 LEU 104 H 0.14 0.46 -0.34 -0.55 8.37 8.09 2dn6A16 LEU 104 HA 0.16 -0.03 0.39 -0.75 4.35 4.11 2dn6A16 LEU 104 HB2 0.05 0.27 0.11 -0.04 1.64 2.03 2dn6A16 LEU 104 HB3 0.05 -0.08 0.07 -0.04 1.64 1.64 2dn6A16 LEU 104 HG 0.05 0.17 0.03 -0.04 1.64 1.85 2dn6A16 LEU 104 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2dn6A16 LEU 104 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.85 2dn6A16 LEU 105 H 0.05 0.41 -0.31 -0.55 8.37 7.97 2dn6A16 LEU 105 HA 0.02 0.05 0.48 -0.75 4.35 4.15 2dn6A16 LEU 105 HB2 0.02 0.22 0.16 -0.04 1.64 2.00 2dn6A16 LEU 105 HB3 0.02 -0.11 0.01 -0.04 1.64 1.52 2dn6A16 LEU 105 HG 0.03 0.09 0.04 -0.04 1.64 1.75 2dn6A16 LEU 105 HD13 0.03 -0.03 -0.26 -0.04 0.93 0.64 2dn6A16 LEU 105 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2dn6A16 LYS 106 H -0.03 0.37 -0.19 -0.55 8.42 8.01 2dn6A16 LYS 106 HA -0.04 -0.05 0.34 -0.75 4.32 3.82 2dn6A16 LYS 106 HB2 -0.25 0.27 0.22 -0.04 1.87 2.07 2dn6A16 LYS 106 HB3 -0.15 -0.06 -0.02 -0.04 1.79 1.53 2dn6A16 LYS 106 HG2 -0.06 -0.08 0.04 -0.04 1.46 1.32 2dn6A16 LYS 106 HG3 -0.05 0.05 0.04 -0.04 1.46 1.46 2dn6A16 LYS 106 HD2 -0.22 -0.01 0.06 -0.04 1.69 1.49 2dn6A16 LYS 106 HD3 -0.11 -0.05 0.00 -0.04 1.68 1.49 2dn6A16 LYS 106 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2dn6A16 LYS 106 HE3 -0.00 0.05 -0.06 -0.04 2.99 2.94 2dn6A16 LEU 107 H -0.06 0.35 -0.21 -0.55 8.37 7.91 2dn6A16 LEU 107 HA -0.03 -0.06 0.33 -0.75 4.35 3.83 2dn6A16 LEU 107 HB2 0.02 0.29 0.15 -0.04 1.64 2.06 2dn6A16 LEU 107 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.53 2dn6A16 LEU 107 HG 0.07 -0.04 0.05 -0.04 1.64 1.68 2dn6A16 LEU 107 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 2dn6A16 LEU 107 HD23 0.07 0.01 0.03 -0.04 0.89 0.96 2dn6A16 GLY 108 H 0.00 0.26 -0.33 -0.55 8.43 7.82 2dn6A16 GLY 108 HA2 0.00 0.04 0.97 -0.51 4.01 4.51 2dn6A16 GLY 108 HA3 0.01 -0.06 0.31 -0.51 4.01 3.76 2dn6A16 SER 109 H 0.00 0.05 0.18 -0.55 8.46 8.14 2dn6A16 SER 109 HA 0.01 0.09 0.46 -0.75 4.49 4.30 2dn6A16 SER 109 HB2 0.01 0.02 0.17 -0.04 3.95 4.10 2dn6A16 SER 109 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 2dn6A16 SER 110 H 0.03 0.25 0.29 -0.55 8.46 8.47 2dn6A16 SER 110 HA 0.02 0.01 0.42 -0.75 4.49 4.19 2dn6A16 SER 110 HB2 0.02 -0.17 0.17 -0.04 3.95 3.93 2dn6A16 SER 110 HB3 0.02 0.26 -0.14 -0.04 3.93 4.03 2dn6A16 GLY 111 H 0.02 0.06 0.11 -0.55 8.43 8.07 2dn6A16 GLY 111 HA2 0.01 0.01 0.39 -0.51 4.01 3.92 2dn6A16 GLY 111 HA3 0.04 0.10 0.35 -0.51 4.01 3.99 2dn6A16 PRO 112 HA -0.01 -0.01 0.41 -0.51 4.44 4.32 2dn6A16 PRO 112 HB2 -0.04 0.07 -0.18 -0.04 2.28 2.09 2dn6A16 PRO 112 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 2dn6A16 PRO 112 HG2 -0.07 0.09 0.07 -0.04 2.03 2.08 2dn6A16 PRO 112 HG3 -0.03 0.01 0.05 -0.04 2.03 2.01 2dn6A16 PRO 112 HD2 -0.02 0.11 0.19 -0.04 3.68 3.91 2dn6A16 PRO 112 HD3 -0.01 0.07 0.15 -0.04 3.65 3.83 2dn6A16 SER 113 H -0.00 0.12 0.18 -0.55 8.46 8.21 2dn6A16 SER 113 HA 0.02 0.09 0.37 -0.75 4.49 4.22 2dn6A16 SER 113 HB2 0.02 0.05 0.16 -0.04 3.95 4.14 2dn6A16 SER 113 HB3 0.00 -0.09 0.17 -0.04 3.93 3.98 2dn6A16 SER 114 H -0.02 0.10 -0.05 -0.55 8.46 7.94 2dn6A16 SER 114 HA -0.06 0.19 0.81 -0.75 4.49 4.69 2dn6A16 SER 114 HB2 -0.01 0.03 -0.15 -0.04 3.95 3.78 2dn6A16 SER 114 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.88 2dn6A16 GLY 115 H -0.06 0.18 -0.00 -0.55 8.43 8.00 2dn6A16 GLY 115 HA2 -0.03 0.04 0.16 -0.51 4.01 3.67 2dn6A16 GLY 115 HA3 -0.03 0.25 0.74 -0.51 4.01 4.46