============================================================================= 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. TRP 7 1.040 17.250 17.820 -4.406 -99.200 -91.000 TRP6 7 1.020 16.700 19.971 -5.198 -99.200 -91.000 TYR 8 0.840 24.672 17.034 3.118 -99.200 -91.000 TYR 14 0.840 22.504 28.294 -3.545 -99.200 -91.000 TYR 15 0.840 26.160 26.955 6.821 -99.200 -91.000 TYR 20 0.840 23.852 31.427 6.681 -99.200 -91.000 TYR 26 0.840 18.360 25.247 -2.956 -99.200 -91.000 TYR 27 0.840 21.737 22.163 4.347 -99.200 -91.000 TRP 41 1.040 17.607 14.887 9.982 -99.200 -91.000 TRP6 41 1.020 15.509 15.964 9.906 -99.200 -91.000 TYR 42 0.840 26.488 19.905 12.267 -99.200 -91.000 TYR 48 0.840 15.385 26.499 10.156 -99.200 -91.000 TYR 49 0.840 23.957 28.948 16.695 -99.200 -91.000 TYR 54 0.840 20.002 31.524 18.354 -99.200 -91.000 TYR 60 0.840 14.806 21.361 11.824 -99.200 -91.000 TYR 61 0.840 22.373 22.468 15.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1na3A1 GLY 1 HA2 0.03 0.03 0.18 -0.51 4.01 3.74 1na3A1 GLY 1 HA3 0.04 0.00 0.16 -0.51 4.01 3.70 1na3A1 ASN 2 H 0.03 0.16 0.10 -0.55 8.53 8.27 1na3A1 ASN 2 HA 0.02 0.09 0.30 -0.75 4.76 4.42 1na3A1 ASN 2 HB2 0.02 0.05 0.16 -0.04 2.88 3.07 1na3A1 ASN 2 HB3 0.02 -0.08 0.19 -0.04 2.79 2.89 1na3A1 ASN 2 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 1na3A1 ASN 2 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1na3A1 SER 3 H 0.06 0.13 0.02 -0.55 8.46 8.12 1na3A1 SER 3 HA -0.00 0.07 0.35 -0.75 4.49 4.15 1na3A1 SER 3 HB2 0.09 0.02 0.10 -0.04 3.95 4.12 1na3A1 SER 3 HB3 0.15 0.02 0.06 -0.04 3.93 4.12 1na3A1 ALA 4 H 0.12 0.08 -0.34 -0.55 8.40 7.71 1na3A1 ALA 4 HA 0.26 0.03 0.32 -0.75 4.34 4.19 1na3A1 ALA 4 HB3 0.07 0.09 -0.00 -0.04 1.41 1.53 1na3A1 GLU 5 H 0.10 0.72 -0.10 -0.55 8.60 8.77 1na3A1 GLU 5 HA 0.21 -0.02 0.46 -0.75 4.29 4.18 1na3A1 GLU 5 HB2 0.07 0.15 0.14 -0.04 2.09 2.41 1na3A1 GLU 5 HB3 0.11 -0.08 0.03 -0.04 1.99 2.01 1na3A1 GLU 5 HG2 0.09 -0.10 0.04 -0.04 2.34 2.33 1na3A1 GLU 5 HG3 0.06 0.26 0.08 -0.04 2.34 2.70 1na3A1 ALA 6 H 0.04 0.47 -0.13 -0.55 8.40 8.23 1na3A1 ALA 6 HA -0.04 0.00 0.46 -0.75 4.34 4.01 1na3A1 ALA 6 HB3 -0.17 0.02 0.10 -0.04 1.41 1.32 1na3A1 TRP 7 H 0.15 0.62 -0.04 -0.55 7.97 8.15 1na3A1 TRP 7 HA -0.04 0.01 0.55 -0.75 4.62 4.38 1na3A1 TRP 7 HB2 0.04 0.13 0.14 -0.04 3.23 3.49 1na3A1 TRP 7 HB3 0.04 0.06 0.04 -0.04 3.23 3.33 1na3A1 TRP 7 HD1 0.00 0.03 -0.23 -0.04 7.22 6.98 1na3A1 TRP 7 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 1na3A1 TRP 7 HE3 -0.11 -0.06 0.08 -0.04 7.59 7.47 1na3A1 TRP 7 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.35 1na3A1 TRP 7 HZ3 -0.35 -0.01 -0.02 -0.04 7.13 6.71 1na3A1 TRP 7 HH2 -0.07 0.00 -0.02 -0.04 7.19 7.07 1na3A1 TYR 8 H 0.36 0.60 -0.10 -0.55 8.29 8.61 1na3A1 TYR 8 HA 0.28 -0.02 0.47 -0.75 4.56 4.53 1na3A1 TYR 8 HB2 0.12 0.02 0.13 -0.04 3.06 3.28 1na3A1 TYR 8 HB3 0.11 0.17 0.24 -0.04 2.98 3.47 1na3A1 TYR 8 HD2 0.17 0.04 0.03 -0.04 7.15 7.34 1na3A1 TYR 8 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 1na3A1 ASN 9 H 0.07 0.70 -0.03 -0.55 8.53 8.72 1na3A1 ASN 9 HA -0.25 -0.02 0.43 -0.75 4.76 4.16 1na3A1 ASN 9 HB2 -0.04 0.11 0.15 -0.04 2.88 3.06 1na3A1 ASN 9 HB3 -0.06 -0.04 0.04 -0.04 2.79 2.68 1na3A1 ASN 9 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.95 1na3A1 ASN 9 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1na3A1 LEU 10 H -0.01 0.52 -0.27 -0.55 8.37 8.06 1na3A1 LEU 10 HA 0.01 0.00 0.50 -0.75 4.35 4.11 1na3A1 LEU 10 HB2 -0.19 0.09 0.14 -0.04 1.64 1.64 1na3A1 LEU 10 HB3 -0.00 0.13 0.17 -0.04 1.64 1.90 1na3A1 LEU 10 HG -0.17 -0.06 -0.12 -0.04 1.64 1.26 1na3A1 LEU 10 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1na3A1 LEU 10 HD23 -0.74 -0.00 -0.01 -0.04 0.89 0.09 1na3A1 GLY 11 H 0.05 0.64 -0.11 -0.55 8.43 8.47 1na3A1 GLY 11 HA2 -0.11 -0.03 0.52 -0.51 4.01 3.88 1na3A1 GLY 11 HA3 -0.75 0.08 0.33 -0.51 4.01 3.16 1na3A1 ASN 12 H -0.09 0.60 -0.14 -0.55 8.53 8.35 1na3A1 ASN 12 HA 0.14 -0.02 0.41 -0.75 4.76 4.54 1na3A1 ASN 12 HB2 -0.13 0.16 0.15 -0.04 2.88 3.01 1na3A1 ASN 12 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.67 1na3A1 ASN 12 HD21 -0.65 -0.06 -0.08 -0.04 7.03 6.20 1na3A1 ASN 12 HD22 -0.37 0.01 -0.04 -0.04 7.74 7.29 1na3A1 ALA 13 H 0.01 0.48 -0.21 -0.55 8.40 8.14 1na3A1 ALA 13 HA -0.03 0.01 0.35 -0.75 4.34 3.92 1na3A1 ALA 13 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1na3A1 TYR 14 H 0.22 0.54 -0.16 -0.55 8.29 8.34 1na3A1 TYR 14 HA -0.02 0.05 0.51 -0.75 4.56 4.35 1na3A1 TYR 14 HB2 0.04 0.10 0.09 -0.04 3.06 3.24 1na3A1 TYR 14 HB3 -0.05 0.01 0.04 -0.04 2.98 2.94 1na3A1 TYR 14 HD2 0.04 0.14 0.04 -0.04 7.15 7.33 1na3A1 TYR 14 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1na3A1 TYR 15 H 0.20 0.72 -0.05 -0.55 8.29 8.61 1na3A1 TYR 15 HA 0.10 -0.06 0.36 -0.75 4.56 4.21 1na3A1 TYR 15 HB2 0.21 0.01 0.08 -0.04 3.06 3.32 1na3A1 TYR 15 HB3 0.14 0.14 0.16 -0.04 2.98 3.38 1na3A1 TYR 15 HD2 0.24 0.02 -0.20 -0.04 7.15 7.18 1na3A1 TYR 15 HE2 0.09 -0.01 -0.25 -0.04 6.85 6.64 1na3A1 LYS 16 H 0.16 0.56 -0.24 -0.55 8.42 8.34 1na3A1 LYS 16 HA 0.15 0.02 0.30 -0.75 4.32 4.04 1na3A1 LYS 16 HB2 0.03 0.13 0.14 -0.04 1.87 2.12 1na3A1 LYS 16 HB3 0.03 -0.04 0.05 -0.04 1.79 1.78 1na3A1 LYS 16 HG2 0.11 -0.04 0.03 -0.04 1.46 1.51 1na3A1 LYS 16 HG3 0.21 -0.03 0.02 -0.04 1.46 1.61 1na3A1 LYS 16 HD2 0.04 0.06 -0.13 -0.04 1.69 1.61 1na3A1 LYS 16 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1na3A1 LYS 16 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1na3A1 LYS 16 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 1na3A1 GLN 17 H -0.09 0.28 -0.35 -0.55 8.47 7.75 1na3A1 GLN 17 HA -0.10 0.12 0.81 -0.75 4.36 4.43 1na3A1 GLN 17 HB2 -0.19 0.05 0.14 -0.04 2.15 2.11 1na3A1 GLN 17 HB3 -0.15 -0.07 0.10 -0.04 2.02 1.86 1na3A1 GLN 17 HG2 -0.15 -0.02 0.05 -0.04 2.40 2.24 1na3A1 GLN 17 HG3 -0.20 0.20 0.06 -0.04 2.39 2.41 1na3A1 GLN 17 HE21 -0.34 -0.05 -0.03 -0.04 6.97 6.51 1na3A1 GLN 17 HE22 -0.22 0.01 -0.02 -0.04 7.69 7.41 1na3A1 GLY 18 H -0.29 0.56 -0.31 -0.55 8.43 7.84 1na3A1 GLY 18 HA2 -0.93 0.04 0.31 -0.51 4.01 2.93 1na3A1 GLY 18 HA3 -0.34 0.07 0.50 -0.51 4.01 3.73 1na3A1 ASP 19 H -0.34 0.62 -0.15 -0.55 8.40 7.97 1na3A1 ASP 19 HA -0.21 0.12 0.71 -0.75 4.63 4.49 1na3A1 ASP 19 HB2 0.08 0.08 0.17 -0.04 2.71 3.00 1na3A1 ASP 19 HB3 0.07 -0.16 0.12 -0.04 2.70 2.69 1na3A1 TYR 20 H -0.36 0.39 -0.06 -0.55 8.29 7.71 1na3A1 TYR 20 HA -0.06 0.05 0.28 -0.75 4.56 4.08 1na3A1 TYR 20 HB2 -0.09 0.04 0.04 -0.04 3.06 3.01 1na3A1 TYR 20 HB3 -0.08 0.05 0.05 -0.04 2.98 2.95 1na3A1 TYR 20 HD2 -0.17 -0.03 -0.03 -0.04 7.15 6.87 1na3A1 TYR 20 HE2 -0.78 0.05 0.02 -0.04 6.85 6.09 1na3A1 ASP 21 H -0.03 0.15 -0.10 -0.55 8.40 7.87 1na3A1 ASP 21 HA -0.10 0.10 0.41 -0.75 4.63 4.29 1na3A1 ASP 21 HB2 -0.07 -0.03 0.08 -0.04 2.71 2.65 1na3A1 ASP 21 HB3 -0.10 0.04 -0.06 -0.04 2.70 2.54 1na3A1 GLU 22 H -0.14 0.12 -0.25 -0.55 8.60 7.79 1na3A1 GLU 22 HA -0.51 0.07 0.46 -0.75 4.29 3.55 1na3A1 GLU 22 HB2 -0.14 0.13 0.09 -0.04 2.09 2.14 1na3A1 GLU 22 HB3 -0.75 0.01 -0.03 -0.04 1.99 1.19 1na3A1 GLU 22 HG2 -0.19 0.05 0.01 -0.04 2.34 2.17 1na3A1 GLU 22 HG3 -0.27 0.00 0.00 -0.04 2.34 2.04 1na3A1 ALA 23 H -0.11 0.49 -0.16 -0.55 8.40 8.08 1na3A1 ALA 23 HA -0.21 0.00 0.45 -0.75 4.34 3.83 1na3A1 ALA 23 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1na3A1 ILE 24 H -0.12 0.59 -0.22 -0.55 8.25 7.96 1na3A1 ILE 24 HA 0.06 -0.02 0.45 -0.75 4.18 3.92 1na3A1 ILE 24 HB -0.19 0.16 0.17 -0.04 1.89 1.99 1na3A1 ILE 24 HG12 -0.35 -0.04 0.02 -0.04 1.49 1.08 1na3A1 ILE 24 HG13 -0.10 0.08 0.06 -0.04 1.21 1.21 1na3A1 ILE 24 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.64 1na3A1 ILE 24 HD13 -0.63 -0.02 -0.17 -0.04 0.88 0.02 1na3A1 GLU 25 H -0.30 0.45 -0.15 -0.55 8.60 8.05 1na3A1 GLU 25 HA -0.16 0.00 0.40 -0.75 4.29 3.78 1na3A1 GLU 25 HB2 -0.28 0.02 0.13 -0.04 2.09 1.92 1na3A1 GLU 25 HB3 -0.73 0.16 0.18 -0.04 1.99 1.55 1na3A1 GLU 25 HG2 -0.11 -0.01 -0.20 -0.04 2.34 1.98 1na3A1 GLU 25 HG3 -0.14 -0.04 0.02 -0.04 2.34 2.14 1na3A1 TYR 26 H -0.44 0.53 -0.18 -0.55 8.29 7.64 1na3A1 TYR 26 HA -0.05 0.02 0.54 -0.75 4.56 4.31 1na3A1 TYR 26 HB2 -0.12 0.03 0.09 -0.04 3.06 3.02 1na3A1 TYR 26 HB3 0.23 0.01 0.08 -0.04 2.98 3.26 1na3A1 TYR 26 HD2 -0.08 -0.00 -0.22 -0.04 7.15 6.81 1na3A1 TYR 26 HE2 -0.72 -0.02 -0.07 -0.04 6.85 6.01 1na3A1 TYR 27 H -0.10 0.77 0.06 -0.55 8.29 8.47 1na3A1 TYR 27 HA 0.08 -0.01 0.44 -0.75 4.56 4.31 1na3A1 TYR 27 HB2 -0.06 0.10 0.15 -0.04 3.06 3.21 1na3A1 TYR 27 HB3 -0.10 -0.03 -0.01 -0.04 2.98 2.80 1na3A1 TYR 27 HD2 0.13 -0.03 -0.07 -0.04 7.15 7.14 1na3A1 TYR 27 HE2 0.08 0.04 -0.13 -0.04 6.85 6.80 1na3A1 GLN 28 H -0.02 0.65 -0.24 -0.55 8.47 8.32 1na3A1 GLN 28 HA -0.18 0.00 0.43 -0.75 4.36 3.85 1na3A1 GLN 28 HB2 -0.10 0.17 0.17 -0.04 2.15 2.35 1na3A1 GLN 28 HB3 -0.10 -0.05 -0.00 -0.04 2.02 1.82 1na3A1 GLN 28 HG2 -0.06 -0.05 0.00 -0.04 2.40 2.25 1na3A1 GLN 28 HG3 -0.04 0.05 0.03 -0.04 2.39 2.39 1na3A1 GLN 28 HE21 0.09 -0.02 -0.05 -0.04 6.97 6.95 1na3A1 GLN 28 HE22 0.13 -0.02 -0.04 -0.04 7.69 7.71 1na3A1 LYS 29 H -0.18 0.45 -0.18 -0.55 8.42 7.95 1na3A1 LYS 29 HA -0.34 0.02 0.40 -0.75 4.32 3.65 1na3A1 LYS 29 HB2 -0.65 0.06 0.14 -0.04 1.87 1.37 1na3A1 LYS 29 HB3 -0.73 0.11 0.19 -0.04 1.79 1.31 1na3A1 LYS 29 HG2 -2.86 -0.02 -0.00 -0.04 1.46 -1.47 1na3A1 LYS 29 HG3 -1.66 -0.03 -0.18 -0.04 1.46 -0.45 1na3A1 LYS 29 HD2 -0.44 -0.02 0.08 -0.04 1.69 1.27 1na3A1 LYS 29 HD3 -0.55 0.02 0.01 -0.04 1.68 1.12 1na3A1 LYS 29 HE2 -0.42 -0.00 -0.03 -0.04 2.99 2.49 1na3A1 LYS 29 HE3 -0.32 -0.04 -0.05 -0.04 2.99 2.54 1na3A1 ALA 30 H -0.03 0.59 -0.15 -0.55 8.40 8.26 1na3A1 ALA 30 HA 0.10 -0.03 0.45 -0.75 4.34 4.10 1na3A1 ALA 30 HB3 0.18 0.01 0.04 -0.04 1.41 1.61 1na3A1 LEU 31 H -0.19 0.51 -0.32 -0.55 8.37 7.82 1na3A1 LEU 31 HA -0.28 0.10 0.18 -0.75 4.35 3.61 1na3A1 LEU 31 HB2 -0.49 0.10 0.08 -0.04 1.64 1.29 1na3A1 LEU 31 HB3 -0.80 -0.04 -0.02 -0.04 1.64 0.74 1na3A1 LEU 31 HG -0.49 0.00 -0.05 -0.04 1.64 1.06 1na3A1 LEU 31 HD13 -1.26 -0.02 -0.20 -0.04 0.93 -0.59 1na3A1 LEU 31 HD23 -1.23 0.01 -0.03 -0.04 0.89 -0.40 1na3A1 GLU 32 H -0.16 0.47 -0.18 -0.55 8.60 8.19 1na3A1 GLU 32 HA -0.05 0.02 0.52 -0.75 4.29 4.03 1na3A1 GLU 32 HB2 -0.15 0.13 0.14 -0.04 2.09 2.17 1na3A1 GLU 32 HB3 -0.08 -0.06 -0.01 -0.04 1.99 1.80 1na3A1 GLU 32 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 1na3A1 GLU 32 HG3 -0.12 0.25 0.05 -0.04 2.34 2.48 1na3A1 LEU 33 H -0.08 0.38 -0.28 -0.55 8.37 7.85 1na3A1 LEU 33 HA -0.00 0.07 0.59 -0.75 4.35 4.25 1na3A1 LEU 33 HB2 0.03 0.13 0.14 -0.04 1.64 1.90 1na3A1 LEU 33 HB3 0.05 -0.15 0.02 -0.04 1.64 1.52 1na3A1 LEU 33 HG -0.06 0.07 -0.02 -0.04 1.64 1.59 1na3A1 LEU 33 HD13 0.16 -0.05 -0.15 -0.04 0.93 0.86 1na3A1 LEU 33 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 1na3A1 ASP 34 H -0.04 0.45 -0.16 -0.55 8.40 8.10 1na3A1 ASP 34 HA 0.02 0.15 0.69 -0.75 4.63 4.74 1na3A1 ASP 34 HB2 0.02 0.08 -0.06 -0.04 2.71 2.70 1na3A1 ASP 34 HB3 -0.01 -0.00 0.13 -0.04 2.70 2.77 1na3A1 PRO 35 HA 0.05 0.08 0.55 -0.51 4.44 4.60 1na3A1 PRO 35 HB2 0.28 -0.03 0.05 -0.04 2.28 2.54 1na3A1 PRO 35 HB3 0.20 0.13 0.12 -0.04 2.02 2.42 1na3A1 PRO 35 HG2 0.11 -0.03 -0.02 -0.04 2.03 2.04 1na3A1 PRO 35 HG3 0.09 0.05 0.04 -0.04 2.03 2.17 1na3A1 PRO 35 HD2 0.05 0.06 0.07 -0.04 3.68 3.81 1na3A1 PRO 35 HD3 0.03 0.31 -0.20 -0.04 3.65 3.75 1na3A1 ASN 36 H 0.08 0.08 -0.51 -0.55 8.53 7.63 1na3A1 ASN 36 HA 0.18 0.21 0.69 -0.75 4.76 5.09 1na3A1 ASN 36 HB2 0.05 0.00 0.02 -0.04 2.88 2.92 1na3A1 ASN 36 HB3 0.06 -0.01 0.15 -0.04 2.79 2.95 1na3A1 ASN 36 HD21 0.05 0.02 -0.01 -0.04 7.03 7.04 1na3A1 ASN 36 HD22 0.04 -0.00 0.01 -0.04 7.74 7.74 1na3A1 ASN 37 H 0.02 0.42 -0.33 -0.55 8.53 8.09 1na3A1 ASN 37 HA -0.03 0.09 0.54 -0.75 4.76 4.60 1na3A1 ASN 37 HB2 -0.12 0.12 0.08 -0.04 2.88 2.93 1na3A1 ASN 37 HB3 -0.24 0.05 0.17 -0.04 2.79 2.73 1na3A1 ASN 37 HD21 -0.84 -0.00 -0.02 -0.04 7.03 6.13 1na3A1 ASN 37 HD22 -0.31 0.11 -0.02 -0.04 7.74 7.48 1na3A1 ALA 38 H 0.08 0.39 0.20 -0.55 8.40 8.53 1na3A1 ALA 38 HA 0.38 0.12 0.36 -0.75 4.34 4.44 1na3A1 ALA 38 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 1na3A1 GLU 39 H -0.01 0.13 -0.15 -0.55 8.60 8.02 1na3A1 GLU 39 HA 0.18 0.08 0.50 -0.75 4.29 4.29 1na3A1 GLU 39 HB2 0.03 0.03 0.09 -0.04 2.09 2.19 1na3A1 GLU 39 HB3 -0.06 0.04 -0.02 -0.04 1.99 1.91 1na3A1 GLU 39 HG2 0.18 0.05 -0.00 -0.04 2.34 2.53 1na3A1 GLU 39 HG3 0.28 -0.02 0.03 -0.04 2.34 2.58 1na3A1 ALA 40 H -0.27 0.19 -0.37 -0.55 8.40 7.39 1na3A1 ALA 40 HA -0.19 0.03 0.47 -0.75 4.34 3.90 1na3A1 ALA 40 HB3 -0.43 0.07 0.06 -0.04 1.41 1.07 1na3A1 TRP 41 H 0.02 0.43 -0.11 -0.55 7.97 7.77 1na3A1 TRP 41 HA -0.09 0.04 0.44 -0.75 4.62 4.25 1na3A1 TRP 41 HB2 0.05 0.10 0.13 -0.04 3.23 3.46 1na3A1 TRP 41 HB3 0.08 0.10 0.03 -0.04 3.23 3.40 1na3A1 TRP 41 HD1 -0.01 -0.05 -0.30 -0.04 7.22 6.82 1na3A1 TRP 41 HE1 -0.00 0.59 0.04 -0.04 10.20 10.79 1na3A1 TRP 41 HE3 -0.06 -0.08 0.04 -0.04 7.59 7.45 1na3A1 TRP 41 HZ2 0.01 0.05 0.03 -0.04 7.44 7.49 1na3A1 TRP 41 HZ3 -0.01 -0.03 -0.04 -0.04 7.13 7.01 1na3A1 TRP 41 HH2 0.03 -0.00 -0.03 -0.04 7.19 7.14 1na3A1 TYR 42 H 0.32 0.47 -0.23 -0.55 8.29 8.29 1na3A1 TYR 42 HA 0.32 0.03 0.38 -0.75 4.56 4.54 1na3A1 TYR 42 HB2 0.15 -0.01 0.10 -0.04 3.06 3.26 1na3A1 TYR 42 HB3 0.09 0.08 0.20 -0.04 2.98 3.31 1na3A1 TYR 42 HD2 0.10 0.04 0.01 -0.04 7.15 7.26 1na3A1 TYR 42 HE2 -0.05 0.05 -0.18 -0.04 6.85 6.63 1na3A1 ASN 43 H -0.12 0.60 -0.09 -0.55 8.53 8.37 1na3A1 ASN 43 HA -0.56 0.01 0.36 -0.75 4.76 3.82 1na3A1 ASN 43 HB2 -0.44 0.07 0.12 -0.04 2.88 2.59 1na3A1 ASN 43 HB3 -0.44 -0.03 -0.01 -0.04 2.79 2.27 1na3A1 ASN 43 HD21 -0.13 -0.00 -0.04 -0.04 7.03 6.82 1na3A1 ASN 43 HD22 -0.50 -0.02 -0.00 -0.04 7.74 7.17 1na3A1 LEU 44 H -0.40 0.69 -0.17 -0.55 8.37 7.94 1na3A1 LEU 44 HA 0.00 -0.02 0.50 -0.75 4.35 4.08 1na3A1 LEU 44 HB2 -0.27 0.04 0.07 -0.04 1.64 1.45 1na3A1 LEU 44 HB3 -0.13 0.14 0.13 -0.04 1.64 1.74 1na3A1 LEU 44 HG 0.01 -0.04 -0.22 -0.04 1.64 1.34 1na3A1 LEU 44 HD13 0.11 -0.02 0.03 -0.04 0.93 1.01 1na3A1 LEU 44 HD23 -0.62 0.01 -0.08 -0.04 0.89 0.16 1na3A1 GLY 45 H 0.03 0.65 -0.19 -0.55 8.43 8.37 1na3A1 GLY 45 HA2 0.04 -0.03 0.47 -0.51 4.01 3.98 1na3A1 GLY 45 HA3 -0.46 0.10 0.30 -0.51 4.01 3.44 1na3A1 ASN 46 H -0.07 0.51 -0.15 -0.55 8.53 8.28 1na3A1 ASN 46 HA 0.22 -0.01 0.41 -0.75 4.76 4.63 1na3A1 ASN 46 HB2 -0.19 0.15 0.15 -0.04 2.88 2.95 1na3A1 ASN 46 HB3 0.14 -0.03 -0.05 -0.04 2.79 2.81 1na3A1 ASN 46 HD21 -0.26 -0.05 -0.08 -0.04 7.03 6.60 1na3A1 ASN 46 HD22 -0.41 0.01 -0.04 -0.04 7.74 7.25 1na3A1 ALA 47 H 0.16 0.55 -0.18 -0.55 8.40 8.39 1na3A1 ALA 47 HA 0.10 0.02 0.47 -0.75 4.34 4.17 1na3A1 ALA 47 HB3 0.24 0.03 0.09 -0.04 1.41 1.73 1na3A1 TYR 48 H 0.20 0.55 -0.15 -0.55 8.29 8.34 1na3A1 TYR 48 HA -0.00 0.01 0.48 -0.75 4.56 4.30 1na3A1 TYR 48 HB2 0.07 0.17 0.12 -0.04 3.06 3.38 1na3A1 TYR 48 HB3 0.01 0.03 0.01 -0.04 2.98 2.99 1na3A1 TYR 48 HD2 0.11 0.08 -0.04 -0.04 7.15 7.25 1na3A1 TYR 48 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 1na3A1 TYR 49 H 0.25 0.65 -0.08 -0.55 8.29 8.56 1na3A1 TYR 49 HA 0.06 -0.05 0.35 -0.75 4.56 4.16 1na3A1 TYR 49 HB2 0.23 0.04 0.10 -0.04 3.06 3.39 1na3A1 TYR 49 HB3 0.15 0.14 0.17 -0.04 2.98 3.40 1na3A1 TYR 49 HD2 0.29 0.02 -0.19 -0.04 7.15 7.23 1na3A1 TYR 49 HE2 0.14 -0.00 -0.08 -0.04 6.85 6.87 1na3A1 LYS 50 H 0.04 0.65 -0.17 -0.55 8.42 8.38 1na3A1 LYS 50 HA 0.02 0.03 0.35 -0.75 4.32 3.96 1na3A1 LYS 50 HB2 -0.94 0.10 0.14 -0.04 1.87 1.12 1na3A1 LYS 50 HB3 -0.87 -0.04 0.05 -0.04 1.79 0.89 1na3A1 LYS 50 HG2 -0.08 0.12 0.06 -0.04 1.46 1.52 1na3A1 LYS 50 HG3 -0.88 -0.05 0.00 -0.04 1.46 0.49 1na3A1 LYS 50 HD2 -0.12 0.00 0.04 -0.04 1.69 1.58 1na3A1 LYS 50 HD3 0.06 -0.01 0.00 -0.04 1.68 1.69 1na3A1 LYS 50 HE2 0.14 -0.03 -0.02 -0.04 2.99 3.04 1na3A1 LYS 50 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1na3A1 GLN 51 H -0.13 0.29 -0.38 -0.55 8.47 7.70 1na3A1 GLN 51 HA -0.06 0.11 0.70 -0.75 4.36 4.35 1na3A1 GLN 51 HB2 -0.06 0.02 0.13 -0.04 2.15 2.21 1na3A1 GLN 51 HB3 -0.04 -0.05 0.14 -0.04 2.02 2.03 1na3A1 GLN 51 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 1na3A1 GLN 51 HG3 -0.08 0.19 -0.00 -0.04 2.39 2.46 1na3A1 GLN 51 HE21 -0.06 -0.06 -0.06 -0.04 6.97 6.75 1na3A1 GLN 51 HE22 -0.15 0.04 -0.09 -0.04 7.69 7.45 1na3A1 GLY 52 H -0.31 0.51 -0.41 -0.55 8.43 7.68 1na3A1 GLY 52 HA2 -1.08 0.05 0.30 -0.51 4.01 2.77 1na3A1 GLY 52 HA3 -0.35 0.07 0.51 -0.51 4.01 3.73 1na3A1 ASP 53 H -0.26 0.65 -0.18 -0.55 8.40 8.06 1na3A1 ASP 53 HA -0.16 0.13 0.64 -0.75 4.63 4.49 1na3A1 ASP 53 HB2 0.21 0.00 0.15 -0.04 2.71 3.04 1na3A1 ASP 53 HB3 0.03 -0.14 0.09 -0.04 2.70 2.64 1na3A1 TYR 54 H -0.20 0.41 0.04 -0.55 8.29 7.99 1na3A1 TYR 54 HA -0.04 0.05 0.13 -0.75 4.56 3.94 1na3A1 TYR 54 HB2 -0.05 0.05 0.06 -0.04 3.06 3.08 1na3A1 TYR 54 HB3 -0.03 0.06 0.05 -0.04 2.98 3.02 1na3A1 TYR 54 HD2 -0.20 -0.03 -0.03 -0.04 7.15 6.85 1na3A1 TYR 54 HE2 -0.84 0.03 0.02 -0.04 6.85 6.02 1na3A1 ASP 55 H 0.01 0.14 -0.09 -0.55 8.40 7.91 1na3A1 ASP 55 HA -0.02 0.11 0.38 -0.75 4.63 4.35 1na3A1 ASP 55 HB2 -0.06 -0.04 0.07 -0.04 2.71 2.64 1na3A1 ASP 55 HB3 -0.08 0.04 -0.06 -0.04 2.70 2.56 1na3A1 GLU 56 H -0.15 0.12 -0.30 -0.55 8.60 7.72 1na3A1 GLU 56 HA -0.49 0.06 0.42 -0.75 4.29 3.53 1na3A1 GLU 56 HB2 -0.42 0.13 0.07 -0.04 2.09 1.84 1na3A1 GLU 56 HB3 -1.01 0.01 -0.04 -0.04 1.99 0.91 1na3A1 GLU 56 HG2 -0.50 0.04 -0.01 -0.04 2.34 1.82 1na3A1 GLU 56 HG3 -0.34 0.01 -0.03 -0.04 2.34 1.94 1na3A1 ALA 57 H -0.07 0.51 -0.10 -0.55 8.40 8.19 1na3A1 ALA 57 HA -0.14 -0.00 0.49 -0.75 4.34 3.93 1na3A1 ALA 57 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 1na3A1 ILE 58 H 0.00 0.64 -0.23 -0.55 8.25 8.11 1na3A1 ILE 58 HA 0.18 -0.02 0.36 -0.75 4.18 3.94 1na3A1 ILE 58 HB -0.01 0.16 0.14 -0.04 1.89 2.14 1na3A1 ILE 58 HG12 0.12 -0.00 -0.00 -0.04 1.49 1.56 1na3A1 ILE 58 HG13 0.16 0.00 0.02 -0.04 1.21 1.34 1na3A1 ILE 58 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1na3A1 ILE 58 HD13 0.05 -0.01 -0.25 -0.04 0.88 0.63 1na3A1 GLU 59 H -0.24 0.45 -0.09 -0.55 8.60 8.16 1na3A1 GLU 59 HA -0.15 0.02 0.37 -0.75 4.29 3.78 1na3A1 GLU 59 HB2 -0.64 0.07 0.17 -0.04 2.09 1.65 1na3A1 GLU 59 HB3 -0.39 -0.03 -0.02 -0.04 1.99 1.50 1na3A1 GLU 59 HG2 -0.16 -0.02 0.03 -0.04 2.34 2.16 1na3A1 GLU 59 HG3 -0.22 0.08 0.03 -0.04 2.34 2.19 1na3A1 TYR 60 H -0.36 0.59 -0.16 -0.55 8.29 7.81 1na3A1 TYR 60 HA 0.04 0.02 0.52 -0.75 4.56 4.38 1na3A1 TYR 60 HB2 -0.06 0.05 0.13 -0.04 3.06 3.15 1na3A1 TYR 60 HB3 0.24 0.07 0.10 -0.04 2.98 3.34 1na3A1 TYR 60 HD2 0.10 -0.01 -0.17 -0.04 7.15 7.03 1na3A1 TYR 60 HE2 -0.17 -0.02 -0.07 -0.04 6.85 6.55 1na3A1 TYR 61 H -0.01 0.73 0.04 -0.55 8.29 8.49 1na3A1 TYR 61 HA 0.19 -0.04 0.48 -0.75 4.56 4.43 1na3A1 TYR 61 HB2 0.09 0.11 0.12 -0.04 3.06 3.33 1na3A1 TYR 61 HB3 0.10 -0.00 -0.01 -0.04 2.98 3.03 1na3A1 TYR 61 HD2 0.22 -0.04 -0.11 -0.04 7.15 7.17 1na3A1 TYR 61 HE2 0.14 0.07 -0.14 -0.04 6.85 6.88 1na3A1 GLN 62 H 0.09 0.62 -0.21 -0.55 8.47 8.42 1na3A1 GLN 62 HA 0.03 0.01 0.37 -0.75 4.36 4.02 1na3A1 GLN 62 HB2 -0.04 0.16 0.14 -0.04 2.15 2.37 1na3A1 GLN 62 HB3 -0.04 -0.05 -0.01 -0.04 2.02 1.87 1na3A1 GLN 62 HG2 0.01 -0.05 0.00 -0.04 2.40 2.32 1na3A1 GLN 62 HG3 0.05 0.06 0.05 -0.04 2.39 2.51 1na3A1 GLN 62 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1na3A1 GLN 62 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1na3A1 LYS 63 H -0.08 0.44 -0.22 -0.55 8.42 8.00 1na3A1 LYS 63 HA -0.28 0.04 0.51 -0.75 4.32 3.83 1na3A1 LYS 63 HB2 -0.51 0.06 0.13 -0.04 1.87 1.50 1na3A1 LYS 63 HB3 -0.56 0.08 0.17 -0.04 1.79 1.44 1na3A1 LYS 63 HG2 -2.62 -0.01 0.00 -0.04 1.46 -1.20 1na3A1 LYS 63 HG3 -1.88 -0.02 -0.13 -0.04 1.46 -0.61 1na3A1 LYS 63 HD2 -0.43 -0.05 0.10 -0.04 1.69 1.26 1na3A1 LYS 63 HD3 -0.51 -0.00 0.02 -0.04 1.68 1.16 1na3A1 LYS 63 HE2 -0.48 0.01 0.00 -0.04 2.99 2.49 1na3A1 LYS 63 HE3 -0.39 0.04 -0.00 -0.04 2.99 2.60 1na3A1 ALA 64 H 0.07 0.60 -0.13 -0.55 8.40 8.38 1na3A1 ALA 64 HA 0.12 -0.03 0.42 -0.75 4.34 4.09 1na3A1 ALA 64 HB3 0.27 -0.00 0.08 -0.04 1.41 1.72 1na3A1 LEU 65 H 0.04 0.54 -0.32 -0.55 8.37 8.09 1na3A1 LEU 65 HA -0.00 0.10 0.17 -0.75 4.35 3.87 1na3A1 LEU 65 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 1na3A1 LEU 65 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1na3A1 LEU 65 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 1na3A1 LEU 65 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.62 1na3A1 LEU 65 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.83 1na3A1 GLU 66 H -0.06 0.43 -0.26 -0.55 8.60 8.17 1na3A1 GLU 66 HA -0.04 0.03 0.64 -0.75 4.29 4.17 1na3A1 GLU 66 HB2 -0.08 0.01 0.13 -0.04 2.09 2.10 1na3A1 GLU 66 HB3 -0.12 0.14 0.20 -0.04 1.99 2.16 1na3A1 GLU 66 HG2 -0.05 0.01 -0.22 -0.04 2.34 2.03 1na3A1 GLU 66 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.22 1na3A1 LEU 67 H -0.05 0.41 -0.18 -0.55 8.37 8.01 1na3A1 LEU 67 HA -0.01 0.06 0.54 -0.75 4.35 4.20 1na3A1 LEU 67 HB2 0.04 0.06 0.16 -0.04 1.64 1.86 1na3A1 LEU 67 HB3 0.05 -0.07 0.07 -0.04 1.64 1.64 1na3A1 LEU 67 HG -0.07 0.03 0.01 -0.04 1.64 1.57 1na3A1 LEU 67 HD13 0.13 -0.00 -0.11 -0.04 0.93 0.90 1na3A1 LEU 67 HD23 0.03 -0.00 0.03 -0.04 0.89 0.90 1na3A1 ASP 68 H 0.00 0.43 -0.16 -0.55 8.40 8.12 1na3A1 ASP 68 HA -0.00 0.13 0.77 -0.75 4.63 4.78 1na3A1 ASP 68 HB2 0.02 -0.00 -0.15 -0.04 2.71 2.54 1na3A1 ASP 68 HB3 0.01 0.06 0.14 -0.04 2.70 2.87 1na3A1 PRO 69 HA -0.02 0.14 0.47 -0.51 4.44 4.52 1na3A1 PRO 69 HB2 -0.02 -0.05 -0.02 -0.04 2.28 2.15 1na3A1 PRO 69 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1na3A1 PRO 69 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.00 1na3A1 PRO 69 HG3 -0.02 0.20 0.07 -0.04 2.03 2.25 1na3A1 PRO 69 HD2 -0.01 0.03 0.09 -0.04 3.68 3.75 1na3A1 PRO 69 HD3 -0.01 0.28 -0.45 -0.04 3.65 3.43 1na3A1 ASN 70 H -0.02 0.08 -0.39 -0.55 8.53 7.66 1na3A1 ASN 70 HA -0.03 0.20 0.64 -0.75 4.76 4.81 1na3A1 ASN 70 HB2 -0.02 0.00 0.04 -0.04 2.88 2.85 1na3A1 ASN 70 HB3 -0.03 -0.02 0.15 -0.04 2.79 2.85 1na3A1 ASN 70 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.98 1na3A1 ASN 70 HD22 -0.01 0.00 0.00 -0.04 7.74 7.69 1na3A1 ASN 71 H -0.05 0.59 -0.33 -0.55 8.53 8.19 1na3A1 ASN 71 HA -0.11 0.03 0.65 -0.75 4.76 4.57 1na3A1 ASN 71 HB2 -0.09 0.07 0.09 -0.04 2.88 2.91 1na3A1 ASN 71 HB3 -0.10 0.11 0.14 -0.04 2.79 2.90 1na3A1 ASN 71 HD21 -0.75 -0.02 -0.01 -0.04 7.03 6.21 1na3A1 ASN 71 HD22 -0.11 0.11 -0.04 -0.04 7.74 7.65 1na3A1 ALA 72 H -0.10 0.26 0.22 -0.55 8.40 8.23 1na3A1 ALA 72 HA -0.08 0.13 0.14 -0.75 4.34 3.78 1na3A1 ALA 72 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1na3A1 GLU 73 H -0.18 0.09 -0.09 -0.55 8.60 7.88 1na3A1 GLU 73 HA -0.10 0.10 0.49 -0.75 4.29 4.03 1na3A1 GLU 73 HB2 -0.40 -0.03 0.04 -0.04 2.09 1.66 1na3A1 GLU 73 HB3 -0.02 0.05 -0.04 -0.04 1.99 1.94 1na3A1 GLU 73 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 1na3A1 GLU 73 HG3 -0.08 -0.04 0.04 -0.04 2.34 2.22 1na3A1 ALA 74 H -0.39 0.10 -0.29 -0.55 8.40 7.28 1na3A1 ALA 74 HA -0.17 0.04 0.53 -0.75 4.34 3.98 1na3A1 ALA 74 HB3 -0.04 0.06 0.05 -0.04 1.41 1.44 1na3A1 LYS 75 H -0.12 0.41 -0.21 -0.55 8.42 7.95 1na3A1 LYS 75 HA -0.06 0.05 0.39 -0.75 4.32 3.95 1na3A1 LYS 75 HB2 -0.05 0.10 0.06 -0.04 1.87 1.93 1na3A1 LYS 75 HB3 -0.07 0.08 0.13 -0.04 1.79 1.90 1na3A1 LYS 75 HG2 -0.04 -0.02 -0.18 -0.04 1.46 1.18 1na3A1 LYS 75 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 1na3A1 LYS 75 HD2 -0.03 0.09 -0.00 -0.04 1.69 1.70 1na3A1 LYS 75 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1na3A1 LYS 75 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1na3A1 LYS 75 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1na3A1 GLN 76 H -0.10 0.55 -0.09 -0.55 8.47 8.29 1na3A1 GLN 76 HA -0.05 0.03 0.44 -0.75 4.36 4.03 1na3A1 GLN 76 HB2 -0.08 0.07 0.22 -0.04 2.15 2.31 1na3A1 GLN 76 HB3 -0.06 -0.03 0.01 -0.04 2.02 1.91 1na3A1 GLN 76 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.33 1na3A1 GLN 76 HG3 -0.06 0.19 0.08 -0.04 2.39 2.57 1na3A1 GLN 76 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1na3A1 GLN 76 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 1na3A1 ASN 77 H -0.21 0.61 -0.10 -0.55 8.53 8.28 1na3A1 ASN 77 HA -0.13 0.01 0.35 -0.75 4.76 4.24 1na3A1 ASN 77 HB2 -0.74 0.07 0.11 -0.04 2.88 2.28 1na3A1 ASN 77 HB3 -0.33 -0.05 0.02 -0.04 2.79 2.39 1na3A1 ASN 77 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 1na3A1 ASN 77 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.64 1na3A1 LEU 78 H -0.27 0.58 -0.25 -0.55 8.37 7.89 1na3A1 LEU 78 HA 0.26 -0.02 0.45 -0.75 4.35 4.28 1na3A1 LEU 78 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 1na3A1 LEU 78 HB3 -0.02 0.19 0.15 -0.04 1.64 1.92 1na3A1 LEU 78 HG 0.05 -0.01 -0.29 -0.04 1.64 1.34 1na3A1 LEU 78 HD13 0.15 -0.02 0.02 -0.04 0.93 1.03 1na3A1 LEU 78 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 1na3A1 GLY 79 H -0.02 0.52 -0.16 -0.55 8.43 8.23 1na3A1 GLY 79 HA2 0.02 0.00 0.43 -0.51 4.01 3.95 1na3A1 GLY 79 HA3 -0.00 0.09 0.33 -0.51 4.01 3.91 1na3A1 ASN 80 H 0.02 0.54 -0.10 -0.55 8.53 8.45 1na3A1 ASN 80 HA 0.03 0.02 0.37 -0.75 4.76 4.43 1na3A1 ASN 80 HB2 0.14 0.11 0.16 -0.04 2.88 3.24 1na3A1 ASN 80 HB3 0.21 -0.03 -0.06 -0.04 2.79 2.87 1na3A1 ASN 80 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.84 1na3A1 ASN 80 HD22 -0.08 -0.03 -0.04 -0.04 7.74 7.55 1na3A1 ALA 81 H 0.22 0.67 -0.12 -0.55 8.40 8.62 1na3A1 ALA 81 HA -0.08 -0.01 0.45 -0.75 4.34 3.95 1na3A1 ALA 81 HB3 0.38 0.01 0.11 -0.04 1.41 1.87 1na3A1 LYS 82 H 0.06 0.65 -0.16 -0.55 8.42 8.42 1na3A1 LYS 82 HA 0.02 -0.04 0.39 -0.75 4.32 3.93 1na3A1 LYS 82 HB2 0.02 0.14 0.14 -0.04 1.87 2.13 1na3A1 LYS 82 HB3 0.01 -0.05 0.01 -0.04 1.79 1.71 1na3A1 LYS 82 HG2 0.03 -0.07 0.02 -0.04 1.46 1.39 1na3A1 LYS 82 HG3 0.06 0.12 0.04 -0.04 1.46 1.63 1na3A1 LYS 82 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 1na3A1 LYS 82 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1na3A1 LYS 82 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1na3A1 LYS 82 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1na3A1 GLN 83 H -0.01 0.43 -0.30 -0.55 8.47 8.04 1na3A1 GLN 83 HA -0.02 0.01 0.39 -0.75 4.36 3.98 1na3A1 GLN 83 HB2 -0.01 0.08 0.13 -0.04 2.15 2.31 1na3A1 GLN 83 HB3 -0.04 0.09 0.09 -0.04 2.02 2.12 1na3A1 GLN 83 HG2 -0.03 0.00 -0.06 -0.04 2.40 2.28 1na3A1 GLN 83 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 1na3A1 GLN 83 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1na3A1 GLN 83 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1na3A1 LYS 84 H -0.15 0.38 -0.19 -0.55 8.42 7.91 1na3A1 LYS 84 HA -0.17 0.02 0.37 -0.75 4.32 3.79 1na3A1 LYS 84 HB2 -0.57 0.10 0.20 -0.04 1.87 1.56 1na3A1 LYS 84 HB3 -0.89 -0.05 0.00 -0.04 1.79 0.82 1na3A1 LYS 84 HG2 -0.61 -0.02 0.03 -0.04 1.46 0.82 1na3A1 LYS 84 HG3 -0.27 -0.01 0.04 -0.04 1.46 1.18 1na3A1 LYS 84 HD2 -0.28 0.06 -0.05 -0.04 1.69 1.38 1na3A1 LYS 84 HD3 -1.17 -0.04 -0.03 -0.04 1.68 0.40 1na3A1 LYS 84 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.88 1na3A1 LYS 84 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.85 1na3A1 GLN 85 H -0.09 0.33 -0.24 -0.55 8.47 7.93 1na3A1 GLN 85 HA 0.01 0.08 0.33 -0.75 4.36 4.03 1na3A1 GLN 85 HB2 0.03 -0.06 -0.02 -0.04 2.15 2.07 1na3A1 GLN 85 HB3 0.07 -0.11 0.00 -0.04 2.02 1.94 1na3A1 GLN 85 HG2 0.03 0.07 -0.06 -0.04 2.40 2.39 1na3A1 GLN 85 HG3 -0.00 0.05 0.17 -0.04 2.39 2.56 1na3A1 GLN 85 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1na3A1 GLN 85 HE22 0.01 0.05 0.03 -0.04 7.69 7.73 1na3A1 GLY 86 H -0.02 0.44 -0.04 -0.55 8.43 8.27 1na3A1 GLY 86 HA2 -0.00 0.08 0.43 -0.51 4.01 4.01 1na3A1 GLY 86 HA3 -0.01 0.01 0.19 -0.51 4.01 3.69