============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 27 1.040 6.253 -3.740 1.280 -99.200 -91.000 TRP6 27 1.020 4.052 -4.333 1.887 -99.200 -91.000 HIS 28 0.900 11.418 -7.604 -2.308 -99.200 -91.000 TYR 40 0.840 7.981 -2.082 5.356 -99.200 -91.000 TYR 44 0.840 -5.555 -1.358 1.828 -99.200 -91.000 PHE 57 1.000 1.416 -3.703 6.462 -99.200 -91.000 HIS 63 0.900 5.253 -11.293 2.375 -99.200 -91.000 PHE 64 1.000 -2.398 -6.669 5.276 -99.200 -91.000 HIS 70 0.900 -17.682 -3.663 -2.339 -99.200 -91.000 TYR 75 0.840 -10.437 -1.460 -3.794 -99.200 -91.000 PHE 77 1.000 -3.865 -2.022 -2.781 -99.200 -91.000 PHE 91 1.000 5.167 2.431 -7.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn7A4 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 2dn7A4 GLY 1 HA3 -0.00 -0.08 0.22 -0.51 4.01 3.63 2dn7A4 SER 2 H -0.00 0.04 0.09 -0.55 8.46 8.04 2dn7A4 SER 2 HA -0.00 0.11 0.62 -0.75 4.49 4.46 2dn7A4 SER 2 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.95 2dn7A4 SER 2 HB3 -0.00 0.07 -0.02 -0.04 3.93 3.94 2dn7A4 SER 3 H -0.00 0.20 0.19 -0.55 8.46 8.30 2dn7A4 SER 3 HA -0.00 0.12 0.89 -0.75 4.49 4.75 2dn7A4 SER 3 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 2dn7A4 SER 3 HB3 -0.00 0.09 -0.11 -0.04 3.93 3.87 2dn7A4 GLY 4 H -0.00 0.06 0.05 -0.55 8.43 8.00 2dn7A4 GLY 4 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 2dn7A4 GLY 4 HA3 -0.00 0.27 0.95 -0.51 4.01 4.72 2dn7A4 SER 5 H 0.00 -0.06 0.20 -0.55 8.46 8.06 2dn7A4 SER 5 HA 0.00 0.27 0.94 -0.75 4.49 4.95 2dn7A4 SER 5 HB2 0.00 0.03 0.02 -0.04 3.95 3.97 2dn7A4 SER 5 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 2dn7A4 SER 6 H 0.00 -0.13 0.17 -0.55 8.46 7.96 2dn7A4 SER 6 HA 0.01 0.05 0.39 -0.75 4.49 4.19 2dn7A4 SER 6 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 2dn7A4 SER 6 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 2dn7A4 GLY 7 H 0.01 0.15 0.21 -0.55 8.43 8.26 2dn7A4 GLY 7 HA2 0.01 -0.00 0.25 -0.51 4.01 3.76 2dn7A4 GLY 7 HA3 0.01 0.22 0.37 -0.51 4.01 4.10 2dn7A4 PRO 8 HA 0.03 0.09 0.37 -0.51 4.44 4.42 2dn7A4 PRO 8 HB2 0.04 0.05 -0.06 -0.04 2.28 2.27 2dn7A4 PRO 8 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.93 2dn7A4 PRO 8 HG2 0.03 0.04 0.13 -0.04 2.03 2.19 2dn7A4 PRO 8 HG3 0.03 0.00 -0.17 -0.04 2.03 1.84 2dn7A4 PRO 8 HD2 0.02 0.25 -0.16 -0.04 3.68 3.74 2dn7A4 PRO 8 HD3 0.02 0.07 0.05 -0.04 3.65 3.74 2dn7A4 GLY 9 H 0.04 -0.02 -0.08 -0.55 8.43 7.81 2dn7A4 GLY 9 HA2 0.03 0.17 0.52 -0.51 4.01 4.21 2dn7A4 GLY 9 HA3 0.04 -0.05 0.36 -0.51 4.01 3.86 2dn7A4 ARG 10 H 0.07 0.11 0.08 -0.55 8.46 8.17 2dn7A4 ARG 10 HA 0.09 0.28 0.59 -0.75 4.34 4.54 2dn7A4 ARG 10 HB2 0.14 -0.06 0.08 -0.04 1.90 2.01 2dn7A4 ARG 10 HB3 0.25 0.08 -0.16 -0.04 1.80 1.92 2dn7A4 ARG 10 HG2 0.05 -0.01 -0.40 -0.04 1.67 1.27 2dn7A4 ARG 10 HG3 0.04 -0.11 -0.12 -0.04 1.67 1.44 2dn7A4 ARG 10 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.04 2dn7A4 ARG 10 HD3 -0.04 0.17 0.08 -0.04 3.22 3.40 2dn7A4 PRO 11 HA 0.08 0.04 0.36 -0.51 4.44 4.41 2dn7A4 PRO 11 HB2 -0.03 0.06 -0.19 -0.04 2.28 2.08 2dn7A4 PRO 11 HB3 0.06 0.03 -0.04 -0.04 2.02 2.03 2dn7A4 PRO 11 HG2 -0.04 -0.03 -0.20 -0.04 2.03 1.72 2dn7A4 PRO 11 HG3 -0.05 -0.02 -0.34 -0.04 2.03 1.58 2dn7A4 PRO 11 HD2 0.09 0.07 0.15 -0.04 3.68 3.95 2dn7A4 PRO 11 HD3 0.05 0.20 0.14 -0.04 3.65 4.00 2dn7A4 THR 12 H 0.07 0.28 0.10 -0.55 8.28 8.18 2dn7A4 THR 12 HA -0.23 0.13 0.67 -0.75 4.39 4.21 2dn7A4 THR 12 HB 0.08 -0.03 0.17 -0.04 4.32 4.50 2dn7A4 THR 12 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.01 2dn7A4 MET 13 H -0.63 0.25 0.12 -0.55 8.47 7.67 2dn7A4 MET 13 HA 0.04 0.13 0.72 -0.75 4.52 4.66 2dn7A4 MET 13 HB2 -0.17 -0.01 -0.15 -0.04 2.15 1.78 2dn7A4 MET 13 HB3 -0.30 0.01 -0.06 -0.04 2.03 1.64 2dn7A4 MET 13 HG2 -0.07 -0.03 -0.38 -0.04 2.63 2.11 2dn7A4 MET 13 HG3 0.08 -0.01 -0.21 -0.04 2.56 2.37 2dn7A4 MET 13 HE3 0.16 -0.02 -0.40 -0.04 2.10 1.80 2dn7A4 MET 14 H -0.00 0.44 0.11 -0.55 8.47 8.47 2dn7A4 MET 14 HA -0.08 0.12 0.93 -0.75 4.52 4.74 2dn7A4 MET 14 HB2 -0.05 0.15 0.22 -0.04 2.15 2.42 2dn7A4 MET 14 HB3 -0.05 -0.05 -0.02 -0.04 2.03 1.88 2dn7A4 MET 14 HG2 -0.05 0.04 -0.22 -0.04 2.63 2.35 2dn7A4 MET 14 HG3 -0.02 0.07 -0.30 -0.04 2.56 2.27 2dn7A4 MET 14 HE3 0.09 0.00 -0.11 -0.04 2.10 2.04 2dn7A4 ILE 15 H -0.07 0.19 0.06 -0.55 8.25 7.89 2dn7A4 ILE 15 HA -0.16 0.38 1.00 -0.75 4.18 4.65 2dn7A4 ILE 15 HB -0.08 -0.01 0.03 -0.04 1.89 1.79 2dn7A4 ILE 15 HG12 -0.65 0.02 -0.19 -0.04 1.49 0.63 2dn7A4 ILE 15 HG13 -0.19 -0.09 -0.36 -0.04 1.21 0.53 2dn7A4 ILE 15 HG23 -0.23 -0.01 -0.27 -0.04 0.93 0.38 2dn7A4 ILE 15 HD13 -0.13 -0.00 -0.17 -0.04 0.88 0.54 2dn7A4 SER 16 H -0.11 0.69 0.28 -0.55 8.46 8.77 2dn7A4 SER 16 HA -0.04 0.12 0.85 -0.75 4.49 4.67 2dn7A4 SER 16 HB2 -0.07 0.01 -0.03 -0.04 3.95 3.82 2dn7A4 SER 16 HB3 -0.05 0.04 -0.09 -0.04 3.93 3.80 2dn7A4 THR 17 H -0.03 0.18 0.15 -0.55 8.28 8.03 2dn7A4 THR 17 HA -0.05 0.06 0.86 -0.75 4.39 4.51 2dn7A4 THR 17 HB -0.01 0.12 0.07 -0.04 4.32 4.45 2dn7A4 THR 17 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.09 2dn7A4 THR 18 H -0.05 0.20 0.26 -0.55 8.28 8.15 2dn7A4 THR 18 HA -0.03 0.21 0.96 -0.75 4.39 4.77 2dn7A4 THR 18 HB -0.05 0.01 -0.00 -0.04 4.32 4.24 2dn7A4 THR 18 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.04 2dn7A4 ALA 19 H -0.04 0.02 0.14 -0.55 8.40 7.97 2dn7A4 ALA 19 HA -0.02 0.19 0.62 -0.75 4.34 4.37 2dn7A4 ALA 19 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2dn7A4 MET 20 H -0.02 0.12 0.14 -0.55 8.47 8.17 2dn7A4 MET 20 HA -0.01 0.13 0.60 -0.75 4.52 4.49 2dn7A4 MET 20 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.23 2dn7A4 MET 20 HB3 -0.00 0.04 0.05 -0.04 2.03 2.07 2dn7A4 MET 20 HG2 -0.01 0.05 0.04 -0.04 2.63 2.67 2dn7A4 MET 20 HG3 -0.01 0.07 0.01 -0.04 2.56 2.59 2dn7A4 MET 20 HE3 -0.01 0.01 0.04 -0.04 2.10 2.10 2dn7A4 ASN 21 H 0.00 0.23 0.20 -0.55 8.53 8.42 2dn7A4 ASN 21 HA 0.02 0.07 0.29 -0.75 4.76 4.38 2dn7A4 ASN 21 HB2 0.01 0.11 0.07 -0.04 2.88 3.03 2dn7A4 ASN 21 HB3 0.03 0.16 0.13 -0.04 2.79 3.06 2dn7A4 ASN 21 HD21 0.02 0.12 -0.03 -0.04 7.03 7.09 2dn7A4 ASN 21 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 2dn7A4 THR 22 H -0.02 0.29 -0.48 -0.55 8.28 7.53 2dn7A4 THR 22 HA -0.04 0.29 1.06 -0.75 4.39 4.95 2dn7A4 THR 22 HB -0.06 0.06 -0.06 -0.04 4.32 4.22 2dn7A4 THR 22 HG23 -0.03 0.04 -0.21 -0.04 1.22 0.98 2dn7A4 ALA 23 H -0.07 0.52 0.20 -0.55 8.40 8.50 2dn7A4 ALA 23 HA -0.07 0.12 0.93 -0.75 4.34 4.57 2dn7A4 ALA 23 HB3 -0.09 0.01 -0.11 -0.04 1.41 1.17 2dn7A4 LEU 24 H -0.10 0.63 0.30 -0.55 8.37 8.66 2dn7A4 LEU 24 HA -0.11 0.06 0.75 -0.75 4.35 4.29 2dn7A4 LEU 24 HB2 -0.10 -0.09 0.13 -0.04 1.64 1.54 2dn7A4 LEU 24 HB3 -0.10 0.08 0.24 -0.04 1.64 1.82 2dn7A4 LEU 24 HG -0.14 0.03 -0.23 -0.04 1.64 1.26 2dn7A4 LEU 24 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.71 2dn7A4 LEU 24 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.66 2dn7A4 LEU 25 H -0.08 0.55 0.40 -0.55 8.37 8.71 2dn7A4 LEU 25 HA -0.10 0.20 0.97 -0.75 4.35 4.67 2dn7A4 LEU 25 HB2 0.23 -0.10 0.22 -0.04 1.64 1.95 2dn7A4 LEU 25 HB3 0.27 -0.00 -0.07 -0.04 1.64 1.80 2dn7A4 LEU 25 HG -0.11 0.10 -0.16 -0.04 1.64 1.44 2dn7A4 LEU 25 HD13 0.32 -0.02 -0.17 -0.04 0.93 1.02 2dn7A4 LEU 25 HD23 -0.86 -0.01 -0.23 -0.04 0.89 -0.25 2dn7A4 GLN 26 H -0.04 0.57 0.24 -0.55 8.47 8.69 2dn7A4 GLN 26 HA -0.46 0.20 1.03 -0.75 4.36 4.37 2dn7A4 GLN 26 HB2 -0.13 0.01 0.12 -0.04 2.15 2.12 2dn7A4 GLN 26 HB3 -0.22 0.05 0.03 -0.04 2.02 1.84 2dn7A4 GLN 26 HG2 -0.21 0.02 -0.07 -0.04 2.40 2.10 2dn7A4 GLN 26 HG3 -0.16 -0.14 -0.68 -0.04 2.39 1.37 2dn7A4 GLN 26 HE21 -0.11 0.02 -0.16 -0.04 6.97 6.67 2dn7A4 GLN 26 HE22 -0.10 -0.02 -0.09 -0.04 7.69 7.44 2dn7A4 TRP 27 H -1.01 0.85 0.36 -0.55 7.97 7.62 2dn7A4 TRP 27 HA -0.19 0.34 1.11 -0.75 4.62 5.12 2dn7A4 TRP 27 HB2 -0.19 -0.04 -0.11 -0.04 3.23 2.84 2dn7A4 TRP 27 HB3 -0.23 -0.18 -0.15 -0.04 3.23 2.62 2dn7A4 TRP 27 HD1 -0.31 -0.03 -0.41 -0.04 7.22 6.44 2dn7A4 TRP 27 HE1 -1.66 0.11 -0.15 -0.04 10.20 8.46 2dn7A4 TRP 27 HE3 -0.25 -0.14 -0.36 -0.04 7.59 6.80 2dn7A4 TRP 27 HZ2 -0.94 0.16 -0.26 -0.04 7.44 6.35 2dn7A4 TRP 27 HZ3 -0.25 -0.08 -0.30 -0.04 7.13 6.46 2dn7A4 TRP 27 HH2 -1.24 -0.01 -0.41 -0.04 7.19 5.49 2dn7A4 HIS 28 H 0.22 0.30 0.21 -0.55 8.41 8.60 2dn7A4 HIS 28 HA 0.04 0.21 0.81 -0.75 4.63 4.93 2dn7A4 HIS 28 HB2 0.03 -0.06 0.01 -0.04 3.26 3.20 2dn7A4 HIS 28 HB3 0.04 0.08 0.03 -0.04 3.20 3.30 2dn7A4 HIS 28 HD2 -0.03 -0.02 -0.18 -0.04 6.97 6.70 2dn7A4 HIS 28 HE1 -0.04 -0.05 0.01 -0.04 7.75 7.62 2dn7A4 PRO 29 HA 0.23 0.05 0.45 -0.51 4.44 4.66 2dn7A4 PRO 29 HB2 0.11 0.10 0.02 -0.04 2.28 2.46 2dn7A4 PRO 29 HB3 0.18 0.01 0.10 -0.04 2.02 2.27 2dn7A4 PRO 29 HG2 0.11 0.02 0.12 -0.04 2.03 2.24 2dn7A4 PRO 29 HG3 0.13 0.05 0.09 -0.04 2.03 2.27 2dn7A4 PRO 29 HD2 0.31 0.08 0.23 -0.04 3.68 4.27 2dn7A4 PRO 29 HD3 0.23 0.19 0.17 -0.04 3.65 4.20 2dn7A4 PRO 30 HA 0.07 0.11 0.39 -0.51 4.44 4.51 2dn7A4 PRO 30 HB2 0.06 -0.21 -0.07 -0.04 2.28 2.02 2dn7A4 PRO 30 HB3 0.08 0.14 -0.14 -0.04 2.02 2.05 2dn7A4 PRO 30 HG2 0.07 -0.01 -0.07 -0.04 2.03 1.97 2dn7A4 PRO 30 HG3 0.08 0.09 -0.11 -0.04 2.03 2.06 2dn7A4 PRO 30 HD2 0.14 0.08 0.18 -0.04 3.68 4.03 2dn7A4 PRO 30 HD3 0.14 0.20 0.17 -0.04 3.65 4.13 2dn7A4 LYS 31 H 0.05 0.09 0.17 -0.55 8.42 8.18 2dn7A4 LYS 31 HA 0.03 0.29 0.87 -0.75 4.32 4.76 2dn7A4 LYS 31 HB2 0.03 0.03 0.05 -0.04 1.87 1.93 2dn7A4 LYS 31 HB3 0.02 -0.00 -0.00 -0.04 1.79 1.77 2dn7A4 LYS 31 HG2 0.02 0.06 0.10 -0.04 1.46 1.60 2dn7A4 LYS 31 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2dn7A4 LYS 31 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2dn7A4 LYS 31 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2dn7A4 LYS 31 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2dn7A4 LYS 31 HE3 0.01 0.03 0.07 -0.04 2.99 3.06 2dn7A4 GLU 32 H 0.04 -0.04 0.06 -0.55 8.60 8.12 2dn7A4 GLU 32 HA 0.02 0.22 0.55 -0.75 4.29 4.33 2dn7A4 GLU 32 HB2 0.03 -0.10 0.06 -0.04 2.09 2.05 2dn7A4 GLU 32 HB3 0.02 0.08 0.15 -0.04 1.99 2.20 2dn7A4 GLU 32 HG2 0.03 0.07 0.05 -0.04 2.34 2.45 2dn7A4 GLU 32 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 2dn7A4 LEU 33 H 0.03 0.04 -0.82 -0.55 8.37 7.08 2dn7A4 LEU 33 HA 0.03 0.08 0.43 -0.75 4.35 4.13 2dn7A4 LEU 33 HB2 0.04 -0.09 -0.13 -0.04 1.64 1.42 2dn7A4 LEU 33 HB3 0.04 0.10 -0.16 -0.04 1.64 1.57 2dn7A4 LEU 33 HG 0.02 0.06 -0.26 -0.04 1.64 1.42 2dn7A4 LEU 33 HD13 0.04 0.02 -0.27 -0.04 0.93 0.68 2dn7A4 LEU 33 HD23 0.02 0.01 -0.72 -0.04 0.89 0.16 2dn7A4 PRO 34 HA 0.01 0.08 0.36 -0.51 4.44 4.38 2dn7A4 PRO 34 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 2dn7A4 PRO 34 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 2dn7A4 PRO 34 HG2 0.01 -0.05 0.03 -0.04 2.03 1.98 2dn7A4 PRO 34 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 2dn7A4 PRO 34 HD2 0.02 -0.03 -0.02 -0.04 3.68 3.61 2dn7A4 PRO 34 HD3 0.02 0.44 0.18 -0.04 3.65 4.25 2dn7A4 GLY 35 H 0.01 0.34 0.21 -0.55 8.43 8.45 2dn7A4 GLY 35 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2dn7A4 GLY 35 HA3 0.01 0.06 0.97 -0.51 4.01 4.54 2dn7A4 GLU 36 H 0.00 0.15 0.13 -0.55 8.60 8.33 2dn7A4 GLU 36 HA 0.01 0.18 0.65 -0.75 4.29 4.37 2dn7A4 GLU 36 HB2 0.00 0.03 0.09 -0.04 2.09 2.18 2dn7A4 GLU 36 HB3 0.00 0.04 -0.22 -0.04 1.99 1.78 2dn7A4 GLU 36 HG2 -0.00 -0.14 -0.02 -0.04 2.34 2.14 2dn7A4 GLU 36 HG3 -0.01 0.13 -0.30 -0.04 2.34 2.13 2dn7A4 LEU 37 H 0.01 0.17 0.13 -0.55 8.37 8.13 2dn7A4 LEU 37 HA -0.01 0.11 0.61 -0.75 4.35 4.30 2dn7A4 LEU 37 HB2 0.04 0.02 0.12 -0.04 1.64 1.78 2dn7A4 LEU 37 HB3 0.01 0.02 0.17 -0.04 1.64 1.79 2dn7A4 LEU 37 HG -0.16 -0.07 -0.09 -0.04 1.64 1.28 2dn7A4 LEU 37 HD13 0.12 0.01 0.03 -0.04 0.93 1.05 2dn7A4 LEU 37 HD23 0.11 0.00 -0.04 -0.04 0.89 0.92 2dn7A4 LEU 38 H -0.07 0.51 0.47 -0.55 8.37 8.73 2dn7A4 LEU 38 HA -0.06 0.16 0.95 -0.75 4.35 4.64 2dn7A4 LEU 38 HB2 -0.04 0.09 -0.04 -0.04 1.64 1.61 2dn7A4 LEU 38 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.59 2dn7A4 LEU 38 HG -0.02 0.10 -0.30 -0.04 1.64 1.38 2dn7A4 LEU 38 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.66 2dn7A4 LEU 38 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 2dn7A4 GLY 39 H -0.19 0.20 0.35 -0.55 8.43 8.25 2dn7A4 GLY 39 HA2 -0.54 -0.04 0.31 -0.51 4.01 3.23 2dn7A4 GLY 39 HA3 -0.15 0.13 0.56 -0.51 4.01 4.04 2dn7A4 TYR 40 H 0.04 0.59 0.27 -0.55 8.29 8.64 2dn7A4 TYR 40 HA 0.00 0.05 0.56 -0.75 4.56 4.41 2dn7A4 TYR 40 HB2 -0.15 0.06 0.02 -0.04 3.06 2.95 2dn7A4 TYR 40 HB3 -0.02 -0.02 0.27 -0.04 2.98 3.17 2dn7A4 TYR 40 HD2 0.16 -0.04 -0.11 -0.04 7.15 7.11 2dn7A4 TYR 40 HE2 0.31 -0.02 -0.31 -0.04 6.85 6.79 2dn7A4 ARG 41 H 0.08 0.26 0.21 -0.55 8.46 8.46 2dn7A4 ARG 41 HA 0.10 0.24 1.13 -0.75 4.34 5.06 2dn7A4 ARG 41 HB2 0.02 -0.04 0.02 -0.04 1.90 1.85 2dn7A4 ARG 41 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 2dn7A4 ARG 41 HG2 -0.02 0.04 -0.30 -0.04 1.67 1.35 2dn7A4 ARG 41 HG3 -0.03 0.02 0.03 -0.04 1.67 1.66 2dn7A4 ARG 41 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.07 2dn7A4 ARG 41 HD3 -0.03 -0.02 -0.14 -0.04 3.22 2.98 2dn7A4 LEU 42 H 0.05 0.70 0.37 -0.55 8.37 8.95 2dn7A4 LEU 42 HA -0.10 0.25 1.09 -0.75 4.35 4.84 2dn7A4 LEU 42 HB2 0.12 -0.00 -0.15 -0.04 1.64 1.57 2dn7A4 LEU 42 HB3 0.26 -0.02 0.00 -0.04 1.64 1.83 2dn7A4 LEU 42 HG -0.45 0.00 -0.12 -0.04 1.64 1.03 2dn7A4 LEU 42 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 2dn7A4 LEU 42 HD23 0.32 0.02 -0.24 -0.04 0.89 0.96 2dn7A4 GLN 43 H 0.01 0.84 0.33 -0.55 8.47 9.10 2dn7A4 GLN 43 HA -0.16 0.44 0.86 -0.75 4.36 4.75 2dn7A4 GLN 43 HB2 -0.02 0.02 0.04 -0.04 2.15 2.15 2dn7A4 GLN 43 HB3 -0.06 -0.08 -0.18 -0.04 2.02 1.65 2dn7A4 GLN 43 HG2 -0.07 0.01 -0.36 -0.04 2.40 1.95 2dn7A4 GLN 43 HG3 -0.03 0.02 -0.39 -0.04 2.39 1.94 2dn7A4 GLN 43 HE21 -0.06 -0.03 -0.18 -0.04 6.97 6.66 2dn7A4 GLN 43 HE22 -0.04 0.02 -0.11 -0.04 7.69 7.52 2dn7A4 TYR 44 H -0.43 0.37 0.20 -0.55 8.29 7.89 2dn7A4 TYR 44 HA -0.16 0.49 0.95 -0.75 4.56 5.09 2dn7A4 TYR 44 HB2 -1.19 -0.03 -0.11 -0.04 3.06 1.69 2dn7A4 TYR 44 HB3 -0.12 -0.04 -0.16 -0.04 2.98 2.61 2dn7A4 TYR 44 HD2 0.09 -0.02 -0.33 -0.04 7.15 6.85 2dn7A4 TYR 44 HE2 0.15 -0.00 -0.08 -0.04 6.85 6.88 2dn7A4 CYS 45 H -0.00 0.51 0.26 -0.55 8.50 8.72 2dn7A4 CYS 45 HA 0.15 0.13 0.66 -0.75 4.58 4.77 2dn7A4 CYS 45 HB2 -0.02 -0.06 0.09 -0.04 2.97 2.94 2dn7A4 CYS 45 HB3 -0.03 0.00 -0.03 -0.04 2.97 2.87 2dn7A4 ARG 46 H -0.04 0.11 0.16 -0.55 8.46 8.14 2dn7A4 ARG 46 HA -0.65 0.21 0.59 -0.75 4.34 3.73 2dn7A4 ARG 46 HB2 -0.17 0.00 0.13 -0.04 1.90 1.82 2dn7A4 ARG 46 HB3 -0.27 -0.08 0.11 -0.04 1.80 1.52 2dn7A4 ARG 46 HG2 -1.23 0.09 0.01 -0.04 1.67 0.50 2dn7A4 ARG 46 HG3 -0.20 -0.00 0.04 -0.04 1.67 1.47 2dn7A4 ARG 46 HD2 -0.25 0.01 0.02 -0.04 3.22 2.96 2dn7A4 ARG 46 HD3 -0.23 0.01 0.00 -0.04 3.22 2.97 2dn7A4 ALA 47 H -0.26 0.50 0.26 -0.55 8.40 8.35 2dn7A4 ALA 47 HA -0.07 0.14 0.41 -0.75 4.34 4.07 2dn7A4 ALA 47 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 2dn7A4 ASP 48 H -0.12 -0.09 -0.64 -0.55 8.40 7.00 2dn7A4 ASP 48 HA -0.05 0.27 0.84 -0.75 4.63 4.94 2dn7A4 ASP 48 HB2 -0.06 -0.04 -0.07 -0.04 2.71 2.49 2dn7A4 ASP 48 HB3 -0.07 -0.03 -0.02 -0.04 2.70 2.54 2dn7A4 GLU 49 H -0.07 0.28 -0.28 -0.55 8.60 7.98 2dn7A4 GLU 49 HA -0.04 0.11 0.60 -0.75 4.29 4.20 2dn7A4 GLU 49 HB2 -0.05 0.21 0.05 -0.04 2.09 2.25 2dn7A4 GLU 49 HB3 -0.04 -0.00 -0.03 -0.04 1.99 1.88 2dn7A4 GLU 49 HG2 -0.07 -0.08 0.02 -0.04 2.34 2.17 2dn7A4 GLU 49 HG3 -0.03 -0.06 0.11 -0.04 2.34 2.33 2dn7A4 ALA 50 H -0.03 0.04 0.17 -0.55 8.40 8.03 2dn7A4 ALA 50 HA -0.02 0.25 0.84 -0.75 4.34 4.65 2dn7A4 ALA 50 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 2dn7A4 ARG 51 H -0.03 -0.04 0.09 -0.55 8.46 7.93 2dn7A4 ARG 51 HA -0.03 0.25 0.83 -0.75 4.34 4.64 2dn7A4 ARG 51 HB2 -0.03 -0.11 0.05 -0.04 1.90 1.77 2dn7A4 ARG 51 HB3 -0.03 0.11 -0.03 -0.04 1.80 1.81 2dn7A4 ARG 51 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.57 2dn7A4 ARG 51 HG3 -0.03 0.11 0.06 -0.04 1.67 1.77 2dn7A4 ARG 51 HD2 -0.02 -0.10 -0.68 -0.04 3.22 2.38 2dn7A4 ARG 51 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.00 2dn7A4 PRO 52 HA -0.06 0.02 0.25 -0.51 4.44 4.14 2dn7A4 PRO 52 HB2 -0.07 0.00 -0.23 -0.04 2.28 1.94 2dn7A4 PRO 52 HB3 -0.04 0.07 -0.12 -0.04 2.02 1.89 2dn7A4 PRO 52 HG2 -0.05 0.01 -0.04 -0.04 2.03 1.91 2dn7A4 PRO 52 HG3 -0.03 0.08 -0.05 -0.04 2.03 1.99 2dn7A4 PRO 52 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 2dn7A4 PRO 52 HD3 -0.03 0.19 0.00 -0.04 3.65 3.78 2dn7A4 ASN 53 H -0.18 0.21 0.02 -0.55 8.53 8.03 2dn7A4 ASN 53 HA -0.13 0.12 0.76 -0.75 4.76 4.76 2dn7A4 ASN 53 HB2 -0.60 0.06 0.33 -0.04 2.88 2.63 2dn7A4 ASN 53 HB3 -0.27 0.03 0.09 -0.04 2.79 2.60 2dn7A4 ASN 53 HD21 -0.11 0.57 0.39 -0.04 7.03 7.83 2dn7A4 ASN 53 HD22 0.01 -0.12 0.13 -0.04 7.74 7.72 2dn7A4 THR 54 H -0.11 0.21 0.14 -0.55 8.28 7.97 2dn7A4 THR 54 HA -0.11 0.12 0.48 -0.75 4.39 4.13 2dn7A4 THR 54 HB -0.07 -0.03 0.05 -0.04 4.32 4.23 2dn7A4 THR 54 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.05 2dn7A4 ILE 55 H -0.09 0.30 0.34 -0.55 8.25 8.24 2dn7A4 ILE 55 HA -0.18 0.09 0.83 -0.75 4.18 4.17 2dn7A4 ILE 55 HB -0.08 -0.02 0.11 -0.04 1.89 1.86 2dn7A4 ILE 55 HG12 -0.18 -0.04 -0.05 -0.04 1.49 1.19 2dn7A4 ILE 55 HG13 -0.21 0.09 -0.93 -0.04 1.21 0.12 2dn7A4 ILE 55 HG23 -0.78 -0.04 -0.04 -0.04 0.93 0.03 2dn7A4 ILE 55 HD13 -0.16 -0.02 -0.09 -0.04 0.88 0.57 2dn7A4 ASP 56 H -0.26 0.16 0.18 -0.55 8.40 7.94 2dn7A4 ASP 56 HA -0.05 0.15 0.92 -0.75 4.63 4.90 2dn7A4 ASP 56 HB2 -0.08 -0.00 0.04 -0.04 2.71 2.62 2dn7A4 ASP 56 HB3 -0.13 -0.02 0.12 -0.04 2.70 2.63 2dn7A4 PHE 57 H 0.18 0.46 0.36 -0.55 8.34 8.79 2dn7A4 PHE 57 HA 0.14 0.10 0.95 -0.75 4.62 5.05 2dn7A4 PHE 57 HB2 0.30 0.19 0.02 -0.04 3.15 3.61 2dn7A4 PHE 57 HB3 0.54 0.12 -0.00 -0.04 3.06 3.68 2dn7A4 PHE 57 HD2 0.05 -0.04 -0.09 -0.04 7.28 7.15 2dn7A4 PHE 57 HE2 -0.05 -0.03 -0.07 -0.04 7.38 7.19 2dn7A4 PHE 57 HZ -1.62 -0.05 -0.10 -0.04 7.32 5.51 2dn7A4 GLY 58 H 0.36 0.12 0.22 -0.55 8.43 8.58 2dn7A4 GLY 58 HA2 0.03 0.23 0.85 -0.51 4.01 4.61 2dn7A4 GLY 58 HA3 0.10 0.01 0.38 -0.51 4.01 4.00 2dn7A4 LYS 59 H -0.12 0.34 0.05 -0.55 8.42 8.14 2dn7A4 LYS 59 HA -0.43 0.05 0.09 -0.75 4.32 3.28 2dn7A4 LYS 59 HB2 -0.07 0.04 -0.10 -0.04 1.87 1.71 2dn7A4 LYS 59 HB3 -0.12 0.06 -0.21 -0.04 1.79 1.48 2dn7A4 LYS 59 HG2 -0.01 -0.17 -0.05 -0.04 1.46 1.19 2dn7A4 LYS 59 HG3 0.00 0.03 -0.34 -0.04 1.46 1.11 2dn7A4 LYS 59 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2dn7A4 LYS 59 HD3 -0.02 0.16 0.02 -0.04 1.68 1.80 2dn7A4 LYS 59 HE2 -0.04 0.10 0.08 -0.04 2.99 3.09 2dn7A4 LYS 59 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.90 2dn7A4 ASP 60 H 0.06 -0.12 -0.84 -0.55 8.40 6.96 2dn7A4 ASP 60 HA 0.03 0.11 0.47 -0.75 4.63 4.49 2dn7A4 ASP 60 HB2 0.06 -0.08 0.04 -0.04 2.71 2.69 2dn7A4 ASP 60 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 2dn7A4 ASP 61 H 0.22 0.15 -0.01 -0.55 8.40 8.21 2dn7A4 ASP 61 HA -0.06 -0.02 0.51 -0.75 4.63 4.30 2dn7A4 ASP 61 HB2 0.56 -0.10 0.28 -0.04 2.71 3.42 2dn7A4 ASP 61 HB3 0.38 0.07 0.10 -0.04 2.70 3.21 2dn7A4 GLN 62 H -0.64 0.25 0.38 -0.55 8.47 7.91 2dn7A4 GLN 62 HA -1.00 0.15 0.62 -0.75 4.36 3.36 2dn7A4 GLN 62 HB2 -0.66 -0.04 0.15 -0.04 2.15 1.56 2dn7A4 GLN 62 HB3 -0.74 0.12 0.19 -0.04 2.02 1.55 2dn7A4 GLN 62 HG2 -0.12 -0.04 -0.05 -0.04 2.40 2.16 2dn7A4 GLN 62 HG3 -0.11 0.17 -0.12 -0.04 2.39 2.29 2dn7A4 GLN 62 HE21 -0.08 0.06 0.16 -0.04 6.97 7.06 2dn7A4 GLN 62 HE22 0.19 -0.07 0.07 -0.04 7.69 7.84 2dn7A4 HIS 63 H -1.09 0.09 0.00 -0.55 8.41 6.86 2dn7A4 HIS 63 HA -1.44 0.10 0.60 -0.75 4.63 3.14 2dn7A4 HIS 63 HB2 -0.33 -0.00 0.17 -0.04 3.26 3.06 2dn7A4 HIS 63 HB3 -0.54 -0.01 0.22 -0.04 3.20 2.83 2dn7A4 HIS 63 HD2 -0.15 -0.02 -0.13 -0.04 6.97 6.62 2dn7A4 HIS 63 HE1 -0.15 0.02 -0.00 -0.04 7.75 7.57 2dn7A4 PHE 64 H -0.02 0.67 0.36 -0.55 8.34 8.80 2dn7A4 PHE 64 HA 0.08 0.09 0.68 -0.75 4.62 4.71 2dn7A4 PHE 64 HB2 0.08 0.08 -0.32 -0.04 3.15 2.94 2dn7A4 PHE 64 HB3 0.20 -0.04 -0.08 -0.04 3.06 3.09 2dn7A4 PHE 64 HD2 0.36 0.01 -0.07 -0.04 7.28 7.55 2dn7A4 PHE 64 HE2 0.28 -0.02 -0.03 -0.04 7.38 7.58 2dn7A4 PHE 64 HZ 0.19 -0.01 0.01 -0.04 7.32 7.47 2dn7A4 THR 65 H -0.69 0.19 0.12 -0.55 8.28 7.35 2dn7A4 THR 65 HA -0.19 0.14 0.93 -0.75 4.39 4.52 2dn7A4 THR 65 HB -0.28 0.01 0.16 -0.04 4.32 4.17 2dn7A4 THR 65 HG23 -0.13 0.01 -0.15 -0.04 1.22 0.91 2dn7A4 VAL 66 H -0.12 0.47 0.20 -0.55 8.24 8.23 2dn7A4 VAL 66 HA -0.06 0.16 0.88 -0.75 4.13 4.37 2dn7A4 VAL 66 HB -0.06 -0.04 0.16 -0.04 2.12 2.14 2dn7A4 VAL 66 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.72 2dn7A4 VAL 66 HG23 0.11 0.03 -0.18 -0.04 0.95 0.86 2dn7A4 THR 67 H -0.02 0.26 0.20 -0.55 8.28 8.18 2dn7A4 THR 67 HA -0.03 0.22 1.05 -0.75 4.39 4.88 2dn7A4 THR 67 HB -0.02 0.02 0.04 -0.04 4.32 4.33 2dn7A4 THR 67 HG23 -0.06 0.03 -0.26 -0.04 1.22 0.89 2dn7A4 GLY 68 H 0.01 0.37 0.22 -0.55 8.43 8.49 2dn7A4 GLY 68 HA2 0.05 0.01 0.32 -0.51 4.01 3.88 2dn7A4 GLY 68 HA3 0.06 0.14 0.73 -0.51 4.01 4.42 2dn7A4 LEU 69 H 0.01 0.33 -0.06 -0.55 8.37 8.10 2dn7A4 LEU 69 HA 0.05 0.01 0.34 -0.75 4.35 4.00 2dn7A4 LEU 69 HB2 -0.04 -0.00 -0.15 -0.04 1.64 1.40 2dn7A4 LEU 69 HB3 -0.14 0.04 -0.19 -0.04 1.64 1.31 2dn7A4 LEU 69 HG -0.12 -0.00 -0.27 -0.04 1.64 1.21 2dn7A4 LEU 69 HD13 -0.13 -0.02 -0.18 -0.04 0.93 0.56 2dn7A4 LEU 69 HD23 -0.74 0.01 -0.15 -0.04 0.89 -0.03 2dn7A4 HIS 70 H 0.39 0.09 0.14 -0.55 8.41 8.48 2dn7A4 HIS 70 HA 0.08 0.02 0.38 -0.75 4.63 4.36 2dn7A4 HIS 70 HB2 0.19 -0.07 0.13 -0.04 3.26 3.47 2dn7A4 HIS 70 HB3 0.09 0.10 -0.07 -0.04 3.20 3.27 2dn7A4 HIS 70 HD2 0.08 0.15 0.04 -0.04 6.97 7.20 2dn7A4 HIS 70 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2dn7A4 LYS 71 H 0.02 0.09 0.17 -0.55 8.42 8.16 2dn7A4 LYS 71 HA 0.08 0.01 0.28 -0.75 4.32 3.94 2dn7A4 LYS 71 HB2 0.03 0.03 -0.02 -0.04 1.87 1.86 2dn7A4 LYS 71 HB3 0.02 0.04 0.11 -0.04 1.79 1.92 2dn7A4 LYS 71 HG2 -0.03 0.02 0.09 -0.04 1.46 1.50 2dn7A4 LYS 71 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.38 2dn7A4 LYS 71 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 2dn7A4 LYS 71 HD3 0.00 -0.26 0.09 -0.04 1.68 1.47 2dn7A4 LYS 71 HE2 -0.01 -0.01 0.06 -0.04 2.99 3.00 2dn7A4 LYS 71 HE3 -0.01 0.05 0.05 -0.04 2.99 3.05 2dn7A4 GLY 72 H 0.07 0.24 -0.22 -0.55 8.43 7.97 2dn7A4 GLY 72 HA2 0.05 0.09 0.30 -0.51 4.01 3.94 2dn7A4 GLY 72 HA3 0.04 0.01 0.39 -0.51 4.01 3.94 2dn7A4 THR 73 H 0.13 0.12 -0.20 -0.55 8.28 7.79 2dn7A4 THR 73 HA 0.02 0.14 0.90 -0.75 4.39 4.69 2dn7A4 THR 73 HB 0.22 0.24 -0.04 -0.04 4.32 4.70 2dn7A4 THR 73 HG23 -0.34 -0.04 -0.12 -0.04 1.22 0.68 2dn7A4 THR 74 H -0.03 0.14 0.15 -0.55 8.28 7.99 2dn7A4 THR 74 HA 0.09 0.20 0.80 -0.75 4.39 4.73 2dn7A4 THR 74 HB -0.03 -0.09 0.15 -0.04 4.32 4.30 2dn7A4 THR 74 HG23 0.04 0.05 0.02 -0.04 1.22 1.29 2dn7A4 TYR 75 H 0.20 0.54 0.31 -0.55 8.29 8.79 2dn7A4 TYR 75 HA -0.04 0.15 0.96 -0.75 4.56 4.88 2dn7A4 TYR 75 HB2 0.07 -0.05 -0.07 -0.04 3.06 2.96 2dn7A4 TYR 75 HB3 -0.26 -0.01 -0.08 -0.04 2.98 2.59 2dn7A4 TYR 75 HD2 -0.04 0.06 -0.31 -0.04 7.15 6.82 2dn7A4 TYR 75 HE2 0.03 0.08 -0.12 -0.04 6.85 6.81 2dn7A4 ILE 76 H 0.02 0.53 0.20 -0.55 8.25 8.45 2dn7A4 ILE 76 HA 0.11 0.28 1.06 -0.75 4.18 4.87 2dn7A4 ILE 76 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 2dn7A4 ILE 76 HG12 0.03 0.02 -0.16 -0.04 1.49 1.33 2dn7A4 ILE 76 HG13 0.00 -0.20 -0.74 -0.04 1.21 0.24 2dn7A4 ILE 76 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 2dn7A4 ILE 76 HD13 -0.02 0.03 -0.17 -0.04 0.88 0.68 2dn7A4 PHE 77 H 0.32 0.46 0.24 -0.55 8.34 8.80 2dn7A4 PHE 77 HA 0.19 0.12 0.87 -0.75 4.62 5.05 2dn7A4 PHE 77 HB2 0.10 0.01 0.04 -0.04 3.15 3.26 2dn7A4 PHE 77 HB3 0.08 0.01 -0.10 -0.04 3.06 3.02 2dn7A4 PHE 77 HD2 0.12 0.04 -0.15 -0.04 7.28 7.25 2dn7A4 PHE 77 HE2 -0.42 -0.01 -0.18 -0.04 7.38 6.74 2dn7A4 PHE 77 HZ -0.41 -0.01 -0.16 -0.04 7.32 6.69 2dn7A4 ARG 78 H 0.22 0.38 0.28 -0.55 8.46 8.79 2dn7A4 ARG 78 HA 0.14 0.40 0.95 -0.75 4.34 5.09 2dn7A4 ARG 78 HB2 0.05 0.08 0.08 -0.04 1.90 2.07 2dn7A4 ARG 78 HB3 0.03 -0.03 -0.04 -0.04 1.80 1.71 2dn7A4 ARG 78 HG2 0.05 0.07 -0.04 -0.04 1.67 1.71 2dn7A4 ARG 78 HG3 0.08 0.04 -0.32 -0.04 1.67 1.42 2dn7A4 ARG 78 HD2 0.01 -0.03 -0.14 -0.04 3.22 3.02 2dn7A4 ARG 78 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.06 2dn7A4 LEU 79 H 0.07 0.37 0.29 -0.55 8.37 8.55 2dn7A4 LEU 79 HA -0.17 0.33 1.11 -0.75 4.35 4.86 2dn7A4 LEU 79 HB2 -0.34 -0.06 -0.14 -0.04 1.64 1.05 2dn7A4 LEU 79 HB3 -0.20 -0.04 -0.04 -0.04 1.64 1.32 2dn7A4 LEU 79 HG -0.49 0.03 -0.06 -0.04 1.64 1.07 2dn7A4 LEU 79 HD13 -1.07 0.04 -0.11 -0.04 0.93 -0.26 2dn7A4 LEU 79 HD23 -1.48 -0.02 -0.23 -0.04 0.89 -0.88 2dn7A4 ALA 80 H -0.15 0.40 0.30 -0.55 8.40 8.41 2dn7A4 ALA 80 HA 0.01 0.18 0.88 -0.75 4.34 4.65 2dn7A4 ALA 80 HB3 0.00 0.02 -0.01 -0.04 1.41 1.39 2dn7A4 ALA 81 H 0.04 0.37 0.20 -0.55 8.40 8.47 2dn7A4 ALA 81 HA 0.16 0.15 0.82 -0.75 4.34 4.71 2dn7A4 ALA 81 HB3 0.08 0.02 0.01 -0.04 1.41 1.49 2dn7A4 LYS 82 H 0.04 0.38 0.37 -0.55 8.42 8.65 2dn7A4 LYS 82 HA 0.01 0.26 0.86 -0.75 4.32 4.70 2dn7A4 LYS 82 HB2 0.02 -0.08 -0.29 -0.04 1.87 1.48 2dn7A4 LYS 82 HB3 -0.04 -0.09 -0.07 -0.04 1.79 1.55 2dn7A4 LYS 82 HG2 -0.01 0.12 -0.26 -0.04 1.46 1.27 2dn7A4 LYS 82 HG3 0.00 -0.04 -0.19 -0.04 1.46 1.20 2dn7A4 LYS 82 HD2 -0.03 -0.06 -0.25 -0.04 1.69 1.31 2dn7A4 LYS 82 HD3 -0.01 0.04 -0.16 -0.04 1.68 1.50 2dn7A4 LYS 82 HE2 -0.01 0.00 -0.12 -0.04 2.99 2.83 2dn7A4 LYS 82 HE3 0.00 0.01 -0.13 -0.04 2.99 2.83 2dn7A4 ASN 83 H 0.00 0.83 0.23 -0.55 8.53 9.05 2dn7A4 ASN 83 HA -0.01 0.29 1.02 -0.75 4.76 5.30 2dn7A4 ASN 83 HB2 0.00 -0.08 0.13 -0.04 2.88 2.90 2dn7A4 ASN 83 HB3 0.01 -0.02 -0.16 -0.04 2.79 2.58 2dn7A4 ASN 83 HD21 0.01 -0.03 -0.15 -0.04 7.03 6.83 2dn7A4 ASN 83 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 2dn7A4 ARG 84 H -0.00 0.18 0.20 -0.55 8.46 8.29 2dn7A4 ARG 84 HA -0.01 0.07 0.35 -0.75 4.34 4.01 2dn7A4 ARG 84 HB2 0.00 -0.00 0.17 -0.04 1.90 2.03 2dn7A4 ARG 84 HB3 -0.00 0.04 0.02 -0.04 1.80 1.82 2dn7A4 ARG 84 HG2 -0.00 -0.02 0.12 -0.04 1.67 1.73 2dn7A4 ARG 84 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 2dn7A4 ARG 84 HD2 -0.01 0.02 0.05 -0.04 3.22 3.25 2dn7A4 ARG 84 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 2dn7A4 ALA 85 H 0.00 0.03 -0.33 -0.55 8.40 7.56 2dn7A4 ALA 85 HA 0.00 0.07 0.47 -0.75 4.34 4.12 2dn7A4 ALA 85 HB3 0.00 0.00 -0.04 -0.04 1.41 1.34 2dn7A4 GLY 86 H 0.00 0.15 -0.28 -0.55 8.43 7.75 2dn7A4 GLY 86 HA2 -0.00 0.02 0.25 -0.51 4.01 3.76 2dn7A4 GLY 86 HA3 0.00 0.22 0.92 -0.51 4.01 4.64 2dn7A4 LEU 87 H 0.00 0.11 0.17 -0.55 8.37 8.10 2dn7A4 LEU 87 HA 0.01 0.24 0.82 -0.75 4.35 4.67 2dn7A4 LEU 87 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 2dn7A4 LEU 87 HB3 0.01 0.08 0.06 -0.04 1.64 1.75 2dn7A4 LEU 87 HG 0.00 -0.10 0.02 -0.04 1.64 1.53 2dn7A4 LEU 87 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2dn7A4 LEU 87 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 2dn7A4 GLY 88 H 0.02 0.37 0.29 -0.55 8.43 8.57 2dn7A4 GLY 88 HA2 0.01 0.18 0.89 -0.51 4.01 4.59 2dn7A4 GLY 88 HA3 0.02 0.07 0.46 -0.51 4.01 4.05 2dn7A4 GLU 89 H 0.02 0.61 0.24 -0.55 8.60 8.93 2dn7A4 GLU 89 HA 0.01 0.02 0.35 -0.75 4.29 3.93 2dn7A4 GLU 89 HB2 0.03 -0.10 -0.17 -0.04 2.09 1.81 2dn7A4 GLU 89 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 2dn7A4 GLU 89 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 2dn7A4 GLU 89 HG3 0.02 -0.07 0.03 -0.04 2.34 2.27 2dn7A4 GLU 90 H 0.01 0.14 0.19 -0.55 8.60 8.40 2dn7A4 GLU 90 HA 0.04 0.27 1.10 -0.75 4.29 4.95 2dn7A4 GLU 90 HB2 0.03 0.04 -0.02 -0.04 2.09 2.10 2dn7A4 GLU 90 HB3 0.01 0.05 -0.16 -0.04 1.99 1.85 2dn7A4 GLU 90 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.26 2dn7A4 GLU 90 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 2dn7A4 PHE 91 H 0.15 0.53 0.37 -0.55 8.34 8.83 2dn7A4 PHE 91 HA 0.01 0.10 0.86 -0.75 4.62 4.83 2dn7A4 PHE 91 HB2 0.00 0.06 0.06 -0.04 3.15 3.23 2dn7A4 PHE 91 HB3 -0.01 -0.10 0.12 -0.04 3.06 3.02 2dn7A4 PHE 91 HD2 0.03 -0.05 -0.33 -0.04 7.28 6.88 2dn7A4 PHE 91 HE2 0.03 -0.04 -0.01 -0.04 7.38 7.32 2dn7A4 PHE 91 HZ 0.03 -0.05 0.07 -0.04 7.32 7.33 2dn7A4 GLU 92 H -0.70 0.15 0.24 -0.55 8.60 7.75 2dn7A4 GLU 92 HA 0.11 0.35 1.07 -0.75 4.29 5.07 2dn7A4 GLU 92 HB2 -0.07 0.03 -0.03 -0.04 2.09 1.98 2dn7A4 GLU 92 HB3 -0.16 -0.04 0.09 -0.04 1.99 1.84 2dn7A4 GLU 92 HG2 0.04 0.08 0.04 -0.04 2.34 2.45 2dn7A4 GLU 92 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2dn7A4 LYS 93 H 0.19 0.47 0.24 -0.55 8.42 8.76 2dn7A4 LYS 93 HA 0.20 0.09 0.74 -0.75 4.32 4.59 2dn7A4 LYS 93 HB2 0.43 0.03 -0.33 -0.04 1.87 1.96 2dn7A4 LYS 93 HB3 0.26 -0.10 -0.03 -0.04 1.79 1.88 2dn7A4 LYS 93 HG2 0.27 0.05 0.12 -0.04 1.46 1.86 2dn7A4 LYS 93 HG3 0.15 -0.00 -0.05 -0.04 1.46 1.52 2dn7A4 LYS 93 HD2 0.14 -0.11 -0.27 -0.04 1.69 1.41 2dn7A4 LYS 93 HD3 0.15 0.08 -0.28 -0.04 1.68 1.60 2dn7A4 LYS 93 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 2dn7A4 LYS 93 HE3 0.08 0.00 -0.07 -0.04 2.99 2.96 2dn7A4 GLU 94 H 0.12 0.19 0.17 -0.55 8.60 8.53 2dn7A4 GLU 94 HA 0.14 0.31 1.15 -0.75 4.29 5.14 2dn7A4 GLU 94 HB2 0.06 -0.03 0.04 -0.04 2.09 2.12 2dn7A4 GLU 94 HB3 0.07 -0.02 0.14 -0.04 1.99 2.14 2dn7A4 GLU 94 HG2 0.06 -0.00 -0.06 -0.04 2.34 2.30 2dn7A4 GLU 94 HG3 0.06 0.16 0.11 -0.04 2.34 2.64 2dn7A4 ILE 95 H 0.18 0.46 0.30 -0.55 8.25 8.64 2dn7A4 ILE 95 HA 0.10 0.23 0.83 -0.75 4.18 4.59 2dn7A4 ILE 95 HB 0.11 -0.05 0.07 -0.04 1.89 1.98 2dn7A4 ILE 95 HG12 0.23 -0.02 -0.36 -0.04 1.49 1.30 2dn7A4 ILE 95 HG13 0.23 0.00 -0.19 -0.04 1.21 1.22 2dn7A4 ILE 95 HG23 0.13 0.05 -0.42 -0.04 0.93 0.65 2dn7A4 ILE 95 HD13 0.43 -0.02 -0.11 -0.04 0.88 1.14 2dn7A4 ARG 96 H 0.10 0.24 0.05 -0.55 8.46 8.30 2dn7A4 ARG 96 HA 0.16 0.16 0.60 -0.75 4.34 4.51 2dn7A4 ARG 96 HB2 0.07 0.06 -0.23 -0.04 1.90 1.76 2dn7A4 ARG 96 HB3 0.06 -0.00 -0.03 -0.04 1.80 1.79 2dn7A4 ARG 96 HG2 0.07 0.19 -0.35 -0.04 1.67 1.54 2dn7A4 ARG 96 HG3 0.07 -0.09 -0.41 -0.04 1.67 1.20 2dn7A4 ARG 96 HD2 0.04 -0.00 -0.11 -0.04 3.22 3.11 2dn7A4 ARG 96 HD3 0.04 -0.00 -0.10 -0.04 3.22 3.12 2dn7A4 THR 97 H 0.19 0.37 0.08 -0.55 8.28 8.37 2dn7A4 THR 97 HA 0.07 0.09 0.35 -0.75 4.39 4.14 2dn7A4 THR 97 HB 0.07 0.03 -0.08 -0.04 4.32 4.30 2dn7A4 THR 97 HG23 0.07 -0.00 -0.18 -0.04 1.22 1.07 2dn7A4 PRO 98 HA 0.03 0.08 0.48 -0.51 4.44 4.51 2dn7A4 PRO 98 HB2 0.01 0.13 0.01 -0.04 2.28 2.39 2dn7A4 PRO 98 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2dn7A4 PRO 98 HG2 0.01 -0.06 0.17 -0.04 2.03 2.11 2dn7A4 PRO 98 HG3 0.01 0.11 0.09 -0.04 2.03 2.19 2dn7A4 PRO 98 HD2 0.03 -0.01 0.19 -0.04 3.68 3.85 2dn7A4 PRO 98 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 2dn7A4 GLU 99 H 0.03 0.18 0.24 -0.55 8.60 8.50 2dn7A4 GLU 99 HA 0.02 0.01 0.57 -0.75 4.29 4.14 2dn7A4 GLU 99 HB2 0.02 -0.04 0.00 -0.04 2.09 2.03 2dn7A4 GLU 99 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 2dn7A4 GLU 99 HG2 0.02 0.08 0.15 -0.04 2.34 2.55 2dn7A4 GLU 99 HG3 0.02 -0.07 0.18 -0.04 2.34 2.42 2dn7A4 ASP 100 H 0.01 0.09 0.13 -0.55 8.40 8.08 2dn7A4 ASP 100 HA 0.00 0.12 0.24 -0.75 4.63 4.24 2dn7A4 ASP 100 HB2 -0.00 0.07 0.00 -0.04 2.71 2.74 2dn7A4 ASP 100 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.75 2dn7A4 LEU 101 H 0.01 -0.08 -0.40 -0.55 8.37 7.35 2dn7A4 LEU 101 HA 0.00 0.00 0.25 -0.75 4.35 3.86 2dn7A4 LEU 101 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 2dn7A4 LEU 101 HB3 0.01 -0.07 0.05 -0.04 1.64 1.58 2dn7A4 LEU 101 HG 0.01 -0.02 -0.02 -0.04 1.64 1.56 2dn7A4 LEU 101 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 2dn7A4 LEU 101 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2dn7A4 SER 102 H 0.01 0.04 -0.12 -0.55 8.46 7.84 2dn7A4 SER 102 HA 0.01 0.01 0.57 -0.75 4.49 4.33 2dn7A4 SER 102 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 2dn7A4 SER 102 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 2dn7A4 GLY 103 H 0.00 0.12 0.20 -0.55 8.43 8.21 2dn7A4 GLY 103 HA2 0.00 -0.08 0.25 -0.51 4.01 3.67 2dn7A4 GLY 103 HA3 0.00 0.27 0.77 -0.51 4.01 4.55 2dn7A4 PRO 104 HA 0.00 -0.06 0.49 -0.51 4.44 4.36 2dn7A4 PRO 104 HB2 -0.00 0.09 0.03 -0.04 2.28 2.36 2dn7A4 PRO 104 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.05 2dn7A4 PRO 104 HG2 -0.00 0.17 0.10 -0.04 2.03 2.26 2dn7A4 PRO 104 HG3 -0.00 -0.01 0.09 -0.04 2.03 2.07 2dn7A4 PRO 104 HD2 0.00 0.21 0.17 -0.04 3.68 4.02 2dn7A4 PRO 104 HD3 -0.00 0.05 0.17 -0.04 3.65 3.83 2dn7A4 SER 105 H 0.00 0.08 0.21 -0.55 8.46 8.20 2dn7A4 SER 105 HA 0.00 0.12 0.30 -0.75 4.49 4.16 2dn7A4 SER 105 HB2 0.00 0.00 0.18 -0.04 3.95 4.10 2dn7A4 SER 105 HB3 -0.00 -0.06 0.05 -0.04 3.93 3.89 2dn7A4 SER 106 H -0.00 -0.02 -0.22 -0.55 8.46 7.67 2dn7A4 SER 106 HA -0.00 -0.02 0.45 -0.75 4.49 4.16 2dn7A4 SER 106 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 2dn7A4 SER 106 HB3 -0.00 0.00 0.07 -0.04 3.93 3.97 2dn7A4 GLY 107 H -0.00 0.06 0.12 -0.55 8.43 8.06 2dn7A4 GLY 107 HA2 -0.00 0.21 0.21 -0.51 4.01 3.91 2dn7A4 GLY 107 HA3 -0.00 -0.00 0.20 -0.51 4.01 3.69