============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 4 0.840 73.536 66.440 23.243 -99.200 -91.000 PHE 7 1.000 81.422 67.278 33.121 -99.200 -91.000 PHE 15 1.000 88.127 63.411 40.936 -99.200 -91.000 TRP 25 1.040 72.459 58.269 37.482 -99.200 -91.000 TRP6 25 1.020 70.979 56.820 38.598 -99.200 -91.000 TRP 43 1.040 73.879 58.155 28.446 -99.200 -91.000 TRP6 43 1.020 74.063 56.631 30.249 -99.200 -91.000 PHE 47 1.000 85.906 63.003 32.945 -99.200 -91.000 HIS 62 0.900 62.912 68.284 34.009 -99.200 -91.000 TYR 64 0.840 69.332 76.884 32.694 -99.200 -91.000 PHE 68 1.000 69.777 73.938 42.907 -99.200 -91.000 PHE 99 1.000 79.905 76.858 25.439 -99.200 -91.000 PHE 103 1.000 88.731 73.300 28.356 -99.200 -91.000 TRP 105 1.040 86.904 67.942 24.739 -99.200 -91.000 TRP6 105 1.020 85.168 66.349 24.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2av5A1 LYS 15 HA -0.01 -0.05 0.21 -0.75 4.32 3.71 2av5A1 LYS 15 HB2 -0.00 0.01 0.01 -0.04 1.87 1.84 2av5A1 LYS 15 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.84 2av5A1 LYS 15 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.48 2av5A1 LYS 15 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 2av5A1 LYS 15 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2av5A1 LYS 15 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2av5A1 LYS 15 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 2av5A1 LYS 15 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.99 2av5A1 LYS 16 H -0.02 0.26 0.20 -0.55 8.42 8.31 2av5A1 LYS 16 HA -0.10 0.21 1.01 -0.75 4.32 4.69 2av5A1 LYS 16 HB2 -0.07 -0.03 0.08 -0.04 1.87 1.81 2av5A1 LYS 16 HB3 -0.31 -0.01 0.10 -0.04 1.79 1.53 2av5A1 LYS 16 HG2 -0.02 -0.04 -0.25 -0.04 1.46 1.10 2av5A1 LYS 16 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 2av5A1 LYS 16 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.48 2av5A1 LYS 16 HD3 -0.05 0.10 -0.06 -0.04 1.68 1.63 2av5A1 LYS 16 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2av5A1 LYS 16 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2av5A1 ARG 17 H -0.27 0.45 0.36 -0.55 8.46 8.44 2av5A1 ARG 17 HA -0.11 0.26 0.85 -0.75 4.34 4.59 2av5A1 ARG 17 HB2 -0.13 0.02 -0.04 -0.04 1.90 1.71 2av5A1 ARG 17 HB3 -0.09 -0.06 0.01 -0.04 1.80 1.61 2av5A1 ARG 17 HG2 -0.07 -0.06 -0.37 -0.04 1.67 1.13 2av5A1 ARG 17 HG3 -0.08 -0.04 -0.03 -0.04 1.67 1.48 2av5A1 ARG 17 HD2 -0.01 -0.14 -0.09 -0.04 3.22 2.94 2av5A1 ARG 17 HD3 -0.01 0.23 0.39 -0.04 3.22 3.79 2av5A1 TYR 18 H 0.08 0.65 0.34 -0.55 8.29 8.80 2av5A1 TYR 18 HA 0.02 0.39 1.16 -0.75 4.56 5.37 2av5A1 TYR 18 HB2 0.01 0.01 -0.04 -0.04 3.06 3.00 2av5A1 TYR 18 HB3 0.01 -0.05 -0.04 -0.04 2.98 2.86 2av5A1 TYR 18 HD2 0.05 0.15 -0.22 -0.04 7.15 7.09 2av5A1 TYR 18 HE2 0.07 0.04 -0.03 -0.04 6.85 6.89 2av5A1 ILE 19 H 0.08 0.66 0.37 -0.55 8.25 8.80 2av5A1 ILE 19 HA -0.06 0.28 1.19 -0.75 4.18 4.83 2av5A1 ILE 19 HB -0.06 0.02 -0.07 -0.04 1.89 1.75 2av5A1 ILE 19 HG12 0.01 0.08 0.06 -0.04 1.49 1.60 2av5A1 ILE 19 HG13 0.04 -0.03 -0.08 -0.04 1.21 1.11 2av5A1 ILE 19 HG23 -0.09 -0.01 -0.23 -0.04 0.93 0.55 2av5A1 ILE 19 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 2av5A1 ALA 20 H -0.19 0.70 0.33 -0.55 8.40 8.70 2av5A1 ALA 20 HA -0.12 0.23 0.91 -0.75 4.34 4.61 2av5A1 ALA 20 HB3 -0.27 -0.01 0.01 -0.04 1.41 1.10 2av5A1 PHE 21 H -0.34 0.60 0.38 -0.55 8.34 8.42 2av5A1 PHE 21 HA -0.09 0.13 0.96 -0.75 4.62 4.87 2av5A1 PHE 21 HB2 -0.03 0.10 -0.23 -0.04 3.15 2.95 2av5A1 PHE 21 HB3 -0.06 -0.04 -0.39 -0.04 3.06 2.53 2av5A1 PHE 21 HD2 0.00 0.08 -0.41 -0.04 7.28 6.91 2av5A1 PHE 21 HE2 0.08 -0.01 -0.40 -0.04 7.38 7.01 2av5A1 PHE 21 HZ 0.08 -0.04 -0.28 -0.04 7.32 7.04 2av5A1 LYS 22 H 0.12 0.66 0.31 -0.55 8.42 8.96 2av5A1 LYS 22 HA -0.17 0.24 1.02 -0.75 4.32 4.66 2av5A1 LYS 22 HB2 -0.21 -0.04 -0.02 -0.04 1.87 1.56 2av5A1 LYS 22 HB3 0.03 -0.01 0.07 -0.04 1.79 1.85 2av5A1 LYS 22 HG2 0.07 0.01 -0.22 -0.04 1.46 1.27 2av5A1 LYS 22 HG3 -0.06 0.19 0.14 -0.04 1.46 1.69 2av5A1 LYS 22 HD2 0.27 -0.02 -0.01 -0.04 1.69 1.88 2av5A1 LYS 22 HD3 0.15 -0.05 -0.06 -0.04 1.68 1.68 2av5A1 LYS 22 HE2 0.22 -0.05 -0.01 -0.04 2.99 3.11 2av5A1 LYS 22 HE3 0.13 -0.01 -0.06 -0.04 2.99 3.01 2av5A1 VAL 23 H 0.12 0.59 0.29 -0.55 8.24 8.70 2av5A1 VAL 23 HA 0.18 0.15 1.20 -0.75 4.13 4.90 2av5A1 VAL 23 HB 0.28 -0.05 -0.11 -0.04 2.12 2.19 2av5A1 VAL 23 HG13 0.37 -0.00 -0.01 -0.04 0.97 1.29 2av5A1 VAL 23 HG23 0.29 0.02 -0.31 -0.04 0.95 0.91 2av5A1 ILE 24 H 0.12 0.69 0.33 -0.55 8.25 8.84 2av5A1 ILE 24 HA 0.09 0.14 0.82 -0.75 4.18 4.48 2av5A1 ILE 24 HB 0.07 -0.05 0.23 -0.04 1.89 2.10 2av5A1 ILE 24 HG12 0.08 0.01 -0.03 -0.04 1.49 1.51 2av5A1 ILE 24 HG13 0.06 -0.02 -0.03 -0.04 1.21 1.18 2av5A1 ILE 24 HG23 0.06 -0.00 -0.07 -0.04 0.93 0.87 2av5A1 ILE 24 HD13 0.08 0.02 -0.18 -0.04 0.88 0.76 2av5A1 SER 25 H 0.08 0.33 0.17 -0.55 8.46 8.49 2av5A1 SER 25 HA 0.08 0.14 0.71 -0.75 4.49 4.67 2av5A1 SER 25 HB2 0.28 -0.01 -0.19 -0.04 3.95 4.00 2av5A1 SER 25 HB3 0.09 0.16 -0.08 -0.04 3.93 4.06 2av5A1 GLU 26 H 0.02 0.25 0.20 -0.55 8.60 8.52 2av5A1 GLU 26 HA -0.00 0.09 0.53 -0.75 4.29 4.16 2av5A1 GLU 26 HB2 0.01 0.01 0.15 -0.04 2.09 2.23 2av5A1 GLU 26 HB3 -0.02 -0.02 0.08 -0.04 1.99 2.00 2av5A1 GLU 26 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2av5A1 GLU 26 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 2av5A1 ASN 27 H -0.15 0.08 -0.04 -0.55 8.53 7.88 2av5A1 ASN 27 HA -0.12 0.27 1.04 -0.75 4.76 5.20 2av5A1 ASN 27 HB2 -0.19 -0.05 0.14 -0.04 2.88 2.74 2av5A1 ASN 27 HB3 -0.11 0.00 -0.05 -0.04 2.79 2.59 2av5A1 ASN 27 HD21 -0.18 -0.04 -0.04 -0.04 7.03 6.73 2av5A1 ASN 27 HD22 -0.30 0.11 -0.03 -0.04 7.74 7.48 2av5A1 GLN 28 H -0.18 0.07 0.14 -0.55 8.47 7.95 2av5A1 GLN 28 HA -0.14 0.16 0.52 -0.75 4.36 4.15 2av5A1 GLN 28 HB2 -0.07 -0.06 0.05 -0.04 2.15 2.03 2av5A1 GLN 28 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 2av5A1 GLN 28 HG2 -0.06 -0.04 0.09 -0.04 2.40 2.35 2av5A1 GLN 28 HG3 -0.03 -0.02 0.06 -0.04 2.39 2.36 2av5A1 GLN 28 HE21 -0.00 0.16 0.10 -0.04 6.97 7.18 2av5A1 GLN 28 HE22 -0.01 -0.08 0.10 -0.04 7.69 7.66 2av5A1 PHE 29 H 0.18 0.31 0.22 -0.55 8.34 8.49 2av5A1 PHE 29 HA 0.06 0.14 0.77 -0.75 4.62 4.83 2av5A1 PHE 29 HB2 0.15 0.01 -0.06 -0.04 3.15 3.22 2av5A1 PHE 29 HB3 0.01 -0.11 -0.04 -0.04 3.06 2.87 2av5A1 PHE 29 HD2 0.06 -0.07 -0.06 -0.04 7.28 7.17 2av5A1 PHE 29 HE2 0.03 -0.00 -0.08 -0.04 7.38 7.29 2av5A1 PHE 29 HZ 0.02 0.06 -0.11 -0.04 7.32 7.25 2av5A1 ASN 30 H 0.21 0.12 0.15 -0.55 8.53 8.47 2av5A1 ASN 30 HA 0.27 0.26 0.91 -0.75 4.76 5.45 2av5A1 ASN 30 HB2 0.09 -0.03 0.10 -0.04 2.88 3.00 2av5A1 ASN 30 HB3 0.10 0.12 0.03 -0.04 2.79 3.00 2av5A1 ASN 30 HD21 0.03 0.10 -0.02 -0.04 7.03 7.09 2av5A1 ASN 30 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 2av5A1 LYS 31 H 0.21 0.21 0.17 -0.55 8.42 8.46 2av5A1 LYS 31 HA 0.03 0.09 0.30 -0.75 4.32 3.99 2av5A1 LYS 31 HB2 0.06 -0.07 0.19 -0.04 1.87 2.01 2av5A1 LYS 31 HB3 0.02 0.09 -0.01 -0.04 1.79 1.85 2av5A1 LYS 31 HG2 0.24 0.01 0.14 -0.04 1.46 1.82 2av5A1 LYS 31 HG3 0.21 -0.01 0.20 -0.04 1.46 1.82 2av5A1 LYS 31 HD2 0.04 -0.01 0.09 -0.04 1.69 1.77 2av5A1 LYS 31 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 2av5A1 LYS 31 HE2 0.04 0.01 0.13 -0.04 2.99 3.13 2av5A1 LYS 31 HE3 0.02 0.04 0.07 -0.04 2.99 3.07 2av5A1 ASP 32 H 0.00 0.09 -0.15 -0.55 8.40 7.80 2av5A1 ASP 32 HA -0.06 0.09 0.36 -0.75 4.63 4.26 2av5A1 ASP 32 HB2 -0.00 -0.03 0.03 -0.04 2.71 2.67 2av5A1 ASP 32 HB3 -0.02 0.06 0.01 -0.04 2.70 2.70 2av5A1 GLU 33 H -0.03 0.18 -0.22 -0.55 8.60 7.98 2av5A1 GLU 33 HA -0.06 0.07 0.46 -0.75 4.29 4.01 2av5A1 GLU 33 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 2av5A1 GLU 33 HB3 -0.11 0.08 -0.06 -0.04 1.99 1.86 2av5A1 GLU 33 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2av5A1 GLU 33 HG3 0.05 -0.07 0.05 -0.04 2.34 2.32 2av5A1 ILE 34 H -0.25 0.39 -0.07 -0.55 8.25 7.76 2av5A1 ILE 34 HA -0.29 0.06 0.34 -0.75 4.18 3.53 2av5A1 ILE 34 HB -0.31 0.03 -0.09 -0.04 1.89 1.48 2av5A1 ILE 34 HG12 -1.75 -0.03 -0.23 -0.04 1.49 -0.57 2av5A1 ILE 34 HG13 -0.55 0.11 -0.10 -0.04 1.21 0.63 2av5A1 ILE 34 HG23 -0.41 0.03 -0.17 -0.04 0.93 0.33 2av5A1 ILE 34 HD13 -0.14 -0.01 -0.44 -0.04 0.88 0.25 2av5A1 LYS 35 H -0.19 0.48 -0.38 -0.55 8.42 7.77 2av5A1 LYS 35 HA -0.13 0.01 0.30 -0.75 4.32 3.75 2av5A1 LYS 35 HB2 -0.15 0.03 0.02 -0.04 1.87 1.73 2av5A1 LYS 35 HB3 -0.11 0.07 0.11 -0.04 1.79 1.82 2av5A1 LYS 35 HG2 -0.12 0.00 -0.31 -0.04 1.46 0.99 2av5A1 LYS 35 HG3 -0.22 -0.04 -0.01 -0.04 1.46 1.15 2av5A1 LYS 35 HD2 -0.20 -0.02 -0.06 -0.04 1.69 1.38 2av5A1 LYS 35 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.46 2av5A1 LYS 35 HE2 -0.16 0.01 -0.05 -0.04 2.99 2.74 2av5A1 LYS 35 HE3 -0.44 -0.01 -0.02 -0.04 2.99 2.48 2av5A1 GLU 36 H -0.08 0.51 -0.11 -0.55 8.60 8.37 2av5A1 GLU 36 HA 0.03 0.01 0.42 -0.75 4.29 4.00 2av5A1 GLU 36 HB2 -0.03 0.04 0.16 -0.04 2.09 2.21 2av5A1 GLU 36 HB3 -0.04 0.10 0.19 -0.04 1.99 2.20 2av5A1 GLU 36 HG2 0.02 -0.03 -0.20 -0.04 2.34 2.09 2av5A1 GLU 36 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 2av5A1 ALA 37 H -0.09 0.56 -0.11 -0.55 8.40 8.21 2av5A1 ALA 37 HA -0.05 -0.04 0.35 -0.75 4.34 3.85 2av5A1 ALA 37 HB3 -0.17 0.03 0.05 -0.04 1.41 1.28 2av5A1 ILE 38 H -0.10 0.72 -0.18 -0.55 8.25 8.14 2av5A1 ILE 38 HA -0.11 0.01 0.28 -0.75 4.18 3.60 2av5A1 ILE 38 HB -0.03 0.15 0.05 -0.04 1.89 2.03 2av5A1 ILE 38 HG12 -0.31 -0.03 -0.07 -0.04 1.49 1.04 2av5A1 ILE 38 HG13 -0.23 0.19 -0.00 -0.04 1.21 1.12 2av5A1 ILE 38 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.63 2av5A1 ILE 38 HD13 -0.29 -0.04 -0.18 -0.04 0.88 0.33 2av5A1 TRP 39 H 0.20 0.41 -0.44 -0.55 7.97 7.59 2av5A1 TRP 39 HA -0.02 0.05 0.52 -0.75 4.62 4.42 2av5A1 TRP 39 HB2 -0.02 0.13 0.18 -0.04 3.23 3.48 2av5A1 TRP 39 HB3 -0.01 -0.05 0.09 -0.04 3.23 3.22 2av5A1 TRP 39 HD1 0.07 0.02 -0.06 -0.04 7.22 7.21 2av5A1 TRP 39 HE1 0.12 0.11 0.01 -0.04 10.20 10.39 2av5A1 TRP 39 HE3 0.01 -0.00 -0.07 -0.04 7.59 7.48 2av5A1 TRP 39 HZ2 0.02 0.03 -0.04 -0.04 7.44 7.41 2av5A1 TRP 39 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.03 2av5A1 TRP 39 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 2av5A1 ASN 40 H 0.15 0.56 0.12 -0.55 8.53 8.81 2av5A1 ASN 40 HA -0.00 -0.05 0.35 -0.75 4.76 4.31 2av5A1 ASN 40 HB2 0.00 0.11 0.10 -0.04 2.88 3.05 2av5A1 ASN 40 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 2av5A1 ASN 40 HD21 0.10 -0.01 0.01 -0.04 7.03 7.08 2av5A1 ASN 40 HD22 0.08 -0.03 0.04 -0.04 7.74 7.78 2av5A1 ALA 41 H -0.05 0.64 -0.44 -0.55 8.40 8.00 2av5A1 ALA 41 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 2av5A1 ALA 41 HB3 -0.08 0.08 -0.06 -0.04 1.41 1.31 2av5A1 CYS 42 H -0.17 0.51 -0.08 -0.55 8.50 8.22 2av5A1 CYS 42 HA -0.12 -0.00 0.44 -0.75 4.58 4.15 2av5A1 CYS 42 HB2 -0.43 0.11 0.13 -0.04 2.97 2.75 2av5A1 CYS 42 HB3 -0.25 -0.09 0.02 -0.04 2.97 2.60 2av5A1 LEU 43 H -0.28 0.53 -0.24 -0.55 8.37 7.84 2av5A1 LEU 43 HA -0.27 -0.00 0.28 -0.75 4.35 3.60 2av5A1 LEU 43 HB2 -0.16 0.08 0.12 -0.04 1.64 1.64 2av5A1 LEU 43 HB3 -0.12 -0.04 -0.08 -0.04 1.64 1.36 2av5A1 LEU 43 HG -0.13 -0.03 -0.07 -0.04 1.64 1.37 2av5A1 LEU 43 HD13 -0.28 -0.01 -0.11 -0.04 0.93 0.49 2av5A1 LEU 43 HD23 -1.27 0.00 -0.19 -0.04 0.89 -0.61 2av5A1 ARG 44 H -0.09 0.73 0.00 -0.55 8.46 8.55 2av5A1 ARG 44 HA -0.05 -0.02 0.39 -0.75 4.34 3.91 2av5A1 ARG 44 HB2 -0.04 0.12 0.17 -0.04 1.90 2.11 2av5A1 ARG 44 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 2av5A1 ARG 44 HG2 -0.03 -0.08 0.04 -0.04 1.67 1.57 2av5A1 ARG 44 HG3 -0.04 0.11 0.08 -0.04 1.67 1.79 2av5A1 ARG 44 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.15 2av5A1 ARG 44 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 2av5A1 THR 45 H -0.05 0.52 -0.09 -0.55 8.28 8.11 2av5A1 THR 45 HA 0.02 0.08 0.54 -0.75 4.39 4.28 2av5A1 THR 45 HB 0.02 0.04 0.12 -0.04 4.32 4.47 2av5A1 THR 45 HG23 0.24 -0.02 -0.17 -0.04 1.22 1.23 2av5A1 LEU 46 H -0.08 0.55 -0.00 -0.55 8.37 8.29 2av5A1 LEU 46 HA -0.07 0.14 0.84 -0.75 4.35 4.51 2av5A1 LEU 46 HB2 -0.14 0.22 0.04 -0.04 1.64 1.71 2av5A1 LEU 46 HB3 -0.12 -0.21 0.01 -0.04 1.64 1.27 2av5A1 LEU 46 HG -0.04 -0.01 -0.06 -0.04 1.64 1.49 2av5A1 LEU 46 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 2av5A1 LEU 46 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 2av5A1 GLY 47 H -0.10 0.45 -0.16 -0.55 8.43 8.08 2av5A1 GLY 47 HA2 -0.08 0.17 0.41 -0.51 4.01 4.00 2av5A1 GLY 47 HA3 -0.07 0.01 0.50 -0.51 4.01 3.94 2av5A1 GLU 48 H -0.07 0.17 0.17 -0.55 8.60 8.31 2av5A1 GLU 48 HA -0.14 0.09 0.38 -0.75 4.29 3.86 2av5A1 GLU 48 HB2 -0.04 -0.03 0.17 -0.04 2.09 2.15 2av5A1 GLU 48 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 2av5A1 GLU 48 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 2av5A1 GLU 48 HG3 -0.05 -0.00 0.06 -0.04 2.34 2.31 2av5A1 LEU 49 H -0.06 0.08 -0.10 -0.55 8.37 7.74 2av5A1 LEU 49 HA -0.05 0.08 0.40 -0.75 4.35 4.02 2av5A1 LEU 49 HB2 -0.04 -0.03 0.13 -0.04 1.64 1.65 2av5A1 LEU 49 HB3 -0.06 0.06 0.07 -0.04 1.64 1.67 2av5A1 LEU 49 HG -0.03 -0.01 0.03 -0.04 1.64 1.59 2av5A1 LEU 49 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.86 2av5A1 LEU 49 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 2av5A1 GLY 50 H -0.10 0.26 -0.10 -0.55 8.43 7.94 2av5A1 GLY 50 HA2 -0.16 -0.04 0.38 -0.51 4.01 3.68 2av5A1 GLY 50 HA3 -0.13 0.30 0.34 -0.51 4.01 4.01 2av5A1 THR 51 H -0.17 0.71 -0.34 -0.55 8.28 7.92 2av5A1 THR 51 HA -0.20 -0.02 0.32 -0.75 4.39 3.73 2av5A1 THR 51 HB -0.27 0.08 0.01 -0.04 4.32 4.10 2av5A1 THR 51 HG23 -0.55 -0.02 -0.09 -0.04 1.22 0.52 2av5A1 ALA 52 H -0.11 0.46 -0.29 -0.55 8.40 7.91 2av5A1 ALA 52 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 2av5A1 ALA 52 HB3 -0.04 0.05 0.13 -0.04 1.41 1.51 2av5A1 LYS 53 H -0.15 0.41 -0.20 -0.55 8.42 7.92 2av5A1 LYS 53 HA -0.06 0.04 0.53 -0.75 4.32 4.07 2av5A1 LYS 53 HB2 -0.49 0.07 0.12 -0.04 1.87 1.53 2av5A1 LYS 53 HB3 -0.14 -0.07 0.03 -0.04 1.79 1.57 2av5A1 LYS 53 HG2 -0.05 -0.06 -0.01 -0.04 1.46 1.30 2av5A1 LYS 53 HG3 -0.11 0.27 0.06 -0.04 1.46 1.65 2av5A1 LYS 53 HD2 -0.06 -0.07 -0.13 -0.04 1.69 1.39 2av5A1 LYS 53 HD3 -0.14 0.00 -0.04 -0.04 1.68 1.47 2av5A1 LYS 53 HE2 0.08 0.00 -0.02 -0.04 2.99 3.00 2av5A1 LYS 53 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2av5A1 ALA 54 H -0.28 0.58 -0.02 -0.55 8.40 8.14 2av5A1 ALA 54 HA -0.06 -0.09 0.39 -0.75 4.34 3.83 2av5A1 ALA 54 HB3 -0.13 -0.01 0.05 -0.04 1.41 1.29 2av5A1 LYS 55 H -0.05 0.54 -0.23 -0.55 8.42 8.14 2av5A1 LYS 55 HA 0.04 0.05 0.29 -0.75 4.32 3.95 2av5A1 LYS 55 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 2av5A1 LYS 55 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.73 2av5A1 LYS 55 HG2 -0.01 0.08 -0.00 -0.04 1.46 1.49 2av5A1 LYS 55 HG3 -0.01 0.20 -0.48 -0.04 1.46 1.13 2av5A1 LYS 55 HD2 0.00 -0.10 -0.03 -0.04 1.69 1.52 2av5A1 LYS 55 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.53 2av5A1 LYS 55 HE2 0.02 0.17 0.08 -0.04 2.99 3.22 2av5A1 LYS 55 HE3 0.00 -0.11 0.03 -0.04 2.99 2.88 2av5A1 PRO 56 HA 0.13 0.32 0.71 -0.51 4.44 5.09 2av5A1 PRO 56 HB2 0.19 -0.03 -0.00 -0.04 2.28 2.39 2av5A1 PRO 56 HB3 0.05 0.00 0.01 -0.04 2.02 2.05 2av5A1 PRO 56 HG2 -0.11 0.00 0.03 -0.04 2.03 1.92 2av5A1 PRO 56 HG3 -0.03 0.00 -0.08 -0.04 2.03 1.87 2av5A1 PRO 56 HD2 0.15 0.05 0.14 -0.04 3.68 3.98 2av5A1 PRO 56 HD3 -0.01 0.23 0.13 -0.04 3.65 3.96 2av5A1 TRP 57 H 0.28 0.63 0.42 -0.55 7.97 8.76 2av5A1 TRP 57 HA 0.10 0.18 0.91 -0.75 4.62 5.05 2av5A1 TRP 57 HB2 0.06 0.11 -0.15 -0.04 3.23 3.21 2av5A1 TRP 57 HB3 0.08 -0.12 0.05 -0.04 3.23 3.20 2av5A1 TRP 57 HD1 0.08 -0.05 -0.12 -0.04 7.22 7.09 2av5A1 TRP 57 HE1 0.04 -0.01 -0.06 -0.04 10.20 10.13 2av5A1 TRP 57 HE3 0.08 0.25 0.20 -0.04 7.59 8.09 2av5A1 TRP 57 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 2av5A1 TRP 57 HZ3 -0.13 0.01 0.01 -0.04 7.13 6.97 2av5A1 TRP 57 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.03 2av5A1 LEU 58 H -0.66 0.22 0.06 -0.55 8.37 7.43 2av5A1 LEU 58 HA -0.04 0.19 0.78 -0.75 4.35 4.53 2av5A1 LEU 58 HB2 -0.21 0.03 0.06 -0.04 1.64 1.48 2av5A1 LEU 58 HB3 -0.43 -0.02 0.17 -0.04 1.64 1.33 2av5A1 LEU 58 HG -0.02 0.04 -0.13 -0.04 1.64 1.49 2av5A1 LEU 58 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.61 2av5A1 LEU 58 HD23 0.13 0.06 -0.27 -0.04 0.89 0.76 2av5A1 ILE 59 H 0.04 0.26 0.10 -0.55 8.25 8.10 2av5A1 ILE 59 HA -0.13 0.09 0.39 -0.75 4.18 3.77 2av5A1 ILE 59 HB 0.13 -0.02 -0.01 -0.04 1.89 1.95 2av5A1 ILE 59 HG12 0.16 0.11 -0.14 -0.04 1.49 1.58 2av5A1 ILE 59 HG13 0.13 -0.01 -0.06 -0.04 1.21 1.23 2av5A1 ILE 59 HG23 0.32 0.02 -0.07 -0.04 0.93 1.15 2av5A1 ILE 59 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.87 2av5A1 LYS 60 H 0.13 0.29 0.09 -0.55 8.42 8.38 2av5A1 LYS 60 HA 0.10 0.16 0.59 -0.75 4.32 4.42 2av5A1 LYS 60 HB2 0.15 0.10 -0.24 -0.04 1.87 1.84 2av5A1 LYS 60 HB3 0.38 -0.08 -0.04 -0.04 1.79 2.01 2av5A1 LYS 60 HG2 0.11 -0.06 -0.17 -0.04 1.46 1.30 2av5A1 LYS 60 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 2av5A1 LYS 60 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.51 2av5A1 LYS 60 HD3 -0.28 0.01 -0.07 -0.04 1.68 1.30 2av5A1 LYS 60 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 2av5A1 LYS 60 HE3 0.14 -0.00 -0.08 -0.04 2.99 3.00 2av5A1 PHE 61 H 0.19 0.22 0.09 -0.55 8.34 8.29 2av5A1 PHE 61 HA 0.13 0.23 1.04 -0.75 4.62 5.26 2av5A1 PHE 61 HB2 0.11 0.07 -0.18 -0.04 3.15 3.11 2av5A1 PHE 61 HB3 0.05 -0.10 0.08 -0.04 3.06 3.05 2av5A1 PHE 61 HD2 0.04 -0.09 -0.22 -0.04 7.28 6.96 2av5A1 PHE 61 HE2 0.11 0.12 -0.31 -0.04 7.38 7.25 2av5A1 PHE 61 HZ 0.16 0.05 -0.17 -0.04 7.32 7.33 2av5A1 ASP 62 H -0.05 0.51 0.15 -0.55 8.40 8.47 2av5A1 ASP 62 HA -0.29 0.06 0.61 -0.75 4.63 4.25 2av5A1 ASP 62 HB2 -0.44 0.06 0.05 -0.04 2.71 2.35 2av5A1 ASP 62 HB3 -0.05 -0.00 0.19 -0.04 2.70 2.80 2av5A1 GLU 63 H -0.21 0.26 0.32 -0.55 8.60 8.42 2av5A1 GLU 63 HA -0.26 0.12 0.35 -0.75 4.29 3.75 2av5A1 GLU 63 HB2 -0.04 -0.02 0.16 -0.04 2.09 2.16 2av5A1 GLU 63 HB3 0.04 0.07 0.11 -0.04 1.99 2.16 2av5A1 GLU 63 HG2 0.33 0.00 0.20 -0.04 2.34 2.84 2av5A1 GLU 63 HG3 0.10 0.09 0.23 -0.04 2.34 2.71 2av5A1 THR 64 H -0.16 -0.02 -0.33 -0.55 8.28 7.22 2av5A1 THR 64 HA -0.05 0.15 0.57 -0.75 4.39 4.31 2av5A1 THR 64 HB -0.08 -0.03 0.09 -0.04 4.32 4.26 2av5A1 THR 64 HG23 -0.11 0.00 0.01 -0.04 1.22 1.09 2av5A1 THR 65 H -0.12 0.04 -0.02 -0.55 8.28 7.63 2av5A1 THR 65 HA 0.02 0.26 0.80 -0.75 4.39 4.72 2av5A1 THR 65 HB 0.16 0.08 0.17 -0.04 4.32 4.69 2av5A1 THR 65 HG23 0.05 -0.06 0.02 -0.04 1.22 1.18 2av5A1 GLN 66 H -0.17 0.17 -0.42 -0.55 8.47 7.50 2av5A1 GLN 66 HA -0.17 -0.03 0.24 -0.75 4.36 3.65 2av5A1 GLN 66 HB2 0.05 0.16 -0.02 -0.04 2.15 2.30 2av5A1 GLN 66 HB3 0.20 -0.06 0.20 -0.04 2.02 2.32 2av5A1 GLN 66 HG2 0.03 0.07 -0.14 -0.04 2.40 2.31 2av5A1 GLN 66 HG3 0.08 0.06 -0.04 -0.04 2.39 2.45 2av5A1 GLN 66 HE21 0.32 0.19 0.26 -0.04 6.97 7.70 2av5A1 GLN 66 HE22 0.03 0.34 0.15 -0.04 7.69 8.17 2av5A1 THR 67 H -0.41 0.20 -0.05 -0.55 8.28 7.48 2av5A1 THR 67 HA -0.43 0.33 0.98 -0.75 4.39 4.51 2av5A1 THR 67 HB 0.12 -0.19 -0.04 -0.04 4.32 4.17 2av5A1 THR 67 HG23 -0.71 0.01 -0.04 -0.04 1.22 0.44 2av5A1 GLY 68 H -0.85 0.58 0.35 -0.55 8.43 7.98 2av5A1 GLY 68 HA2 0.02 -0.01 0.58 -0.51 4.01 4.09 2av5A1 GLY 68 HA3 -0.18 0.04 0.41 -0.51 4.01 3.77 2av5A1 ILE 69 H 0.14 0.64 0.38 -0.55 8.25 8.87 2av5A1 ILE 69 HA 0.06 0.33 1.11 -0.75 4.18 4.91 2av5A1 ILE 69 HB 0.09 -0.11 0.07 -0.04 1.89 1.89 2av5A1 ILE 69 HG12 -0.33 0.10 -0.22 -0.04 1.49 1.00 2av5A1 ILE 69 HG13 -0.40 -0.07 -0.29 -0.04 1.21 0.41 2av5A1 ILE 69 HG23 0.11 0.02 -0.13 -0.04 0.93 0.88 2av5A1 ILE 69 HD13 -0.18 -0.01 -0.11 -0.04 0.88 0.53 2av5A1 ILE 70 H 0.17 0.52 0.35 -0.55 8.25 8.74 2av5A1 ILE 70 HA 0.13 0.21 1.16 -0.75 4.18 4.93 2av5A1 ILE 70 HB 0.06 0.00 0.07 -0.04 1.89 1.99 2av5A1 ILE 70 HG12 0.03 0.01 -0.13 -0.04 1.49 1.35 2av5A1 ILE 70 HG13 0.18 -0.08 -0.42 -0.04 1.21 0.85 2av5A1 ILE 70 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 2av5A1 ILE 70 HD13 -0.27 0.01 -0.17 -0.04 0.88 0.41 2av5A1 ARG 71 H 0.17 0.72 0.49 -0.55 8.46 9.29 2av5A1 ARG 71 HA -0.15 0.33 1.17 -0.75 4.34 4.93 2av5A1 ARG 71 HB2 0.21 -0.10 0.04 -0.04 1.90 2.02 2av5A1 ARG 71 HB3 0.25 -0.04 0.18 -0.04 1.80 2.15 2av5A1 ARG 71 HG2 -0.03 0.10 -0.13 -0.04 1.67 1.58 2av5A1 ARG 71 HG3 -0.43 0.02 0.13 -0.04 1.67 1.35 2av5A1 ARG 71 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2av5A1 ARG 71 HD3 0.16 -0.06 -0.03 -0.04 3.22 3.25 2av5A1 SER 72 H -0.17 0.46 0.41 -0.55 8.46 8.62 2av5A1 SER 72 HA 0.01 0.46 0.64 -0.75 4.49 4.85 2av5A1 SER 72 HB2 0.01 0.10 0.02 -0.04 3.95 4.03 2av5A1 SER 72 HB3 -0.01 -0.09 -0.36 -0.04 3.93 3.43 2av5A1 ASP 73 H 0.03 0.75 0.26 -0.55 8.40 8.89 2av5A1 ASP 73 HA -0.01 0.15 0.57 -0.75 4.63 4.58 2av5A1 ASP 73 HB2 0.07 0.25 0.16 -0.04 2.71 3.16 2av5A1 ASP 73 HB3 0.20 -0.15 0.09 -0.04 2.70 2.80 2av5A1 ARG 74 H -0.04 0.64 0.25 -0.55 8.46 8.76 2av5A1 ARG 74 HA -0.07 0.04 0.22 -0.75 4.34 3.78 2av5A1 ARG 74 HB2 -0.04 0.08 -0.24 -0.04 1.90 1.66 2av5A1 ARG 74 HB3 -0.04 -0.03 0.00 -0.04 1.80 1.70 2av5A1 ARG 74 HG2 -0.04 -0.06 -0.03 -0.04 1.67 1.50 2av5A1 ARG 74 HG3 -0.03 0.05 -0.07 -0.04 1.67 1.58 2av5A1 ARG 74 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2av5A1 ARG 74 HD3 -0.01 0.07 -0.01 -0.04 3.22 3.23 2av5A1 ASN 75 H -0.09 0.12 -0.38 -0.55 8.53 7.64 2av5A1 ASN 75 HA -0.13 0.18 0.70 -0.75 4.76 4.75 2av5A1 ASN 75 HB2 -0.35 0.04 -0.01 -0.04 2.88 2.52 2av5A1 ASN 75 HB3 -0.29 0.01 0.14 -0.04 2.79 2.61 2av5A1 ASN 75 HD21 -0.05 0.02 -0.01 -0.04 7.03 6.95 2av5A1 ASN 75 HD22 -0.07 0.04 0.00 -0.04 7.74 7.67 2av5A1 HIS 76 H -0.05 0.63 -0.37 -0.55 8.41 8.08 2av5A1 HIS 76 HA -0.02 0.18 0.83 -0.75 4.63 4.87 2av5A1 HIS 76 HB2 -0.04 0.11 0.02 -0.04 3.26 3.31 2av5A1 HIS 76 HB3 -0.04 -0.07 0.13 -0.04 3.20 3.18 2av5A1 HIS 76 HD2 -0.03 0.11 -0.27 -0.04 6.97 6.74 2av5A1 HIS 76 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.62 2av5A1 VAL 77 H -0.10 0.29 -0.13 -0.55 8.24 7.76 2av5A1 VAL 77 HA -0.11 0.11 0.31 -0.75 4.13 3.69 2av5A1 VAL 77 HB -0.44 -0.01 0.08 -0.04 2.12 1.72 2av5A1 VAL 77 HG13 -0.46 -0.01 -0.21 -0.04 0.97 0.25 2av5A1 VAL 77 HG23 -0.15 0.05 -0.04 -0.04 0.95 0.76 2av5A1 TYR 78 H -0.15 0.19 -0.17 -0.55 8.29 7.61 2av5A1 TYR 78 HA 0.03 0.06 0.40 -0.75 4.56 4.30 2av5A1 TYR 78 HB2 0.01 0.05 -0.00 -0.04 3.06 3.07 2av5A1 TYR 78 HB3 0.04 0.05 0.07 -0.04 2.98 3.09 2av5A1 TYR 78 HD2 0.01 0.02 -0.01 -0.04 7.15 7.12 2av5A1 TYR 78 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 2av5A1 ASP 79 H 0.08 0.31 -0.71 -0.55 8.40 7.53 2av5A1 ASP 79 HA 0.09 0.13 0.63 -0.75 4.63 4.73 2av5A1 ASP 79 HB2 0.09 0.15 0.08 -0.04 2.71 2.99 2av5A1 ASP 79 HB3 0.02 0.02 -0.02 -0.04 2.70 2.67 2av5A1 VAL 80 H 0.02 0.45 0.00 -0.55 8.24 8.17 2av5A1 VAL 80 HA -0.01 0.08 0.44 -0.75 4.13 3.89 2av5A1 VAL 80 HB -0.03 0.07 0.06 -0.04 2.12 2.18 2av5A1 VAL 80 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2av5A1 VAL 80 HG23 -0.01 0.08 -0.02 -0.04 0.95 0.96 2av5A1 ILE 81 H 0.03 0.43 -0.13 -0.55 8.25 8.02 2av5A1 ILE 81 HA -0.01 0.05 0.38 -0.75 4.18 3.85 2av5A1 ILE 81 HB 0.15 -0.02 0.08 -0.04 1.89 2.06 2av5A1 ILE 81 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 2av5A1 ILE 81 HG13 -0.05 0.10 -0.05 -0.04 1.21 1.16 2av5A1 ILE 81 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 2av5A1 ILE 81 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 2av5A1 PHE 82 H 0.23 0.40 -0.27 -0.55 8.34 8.15 2av5A1 PHE 82 HA 0.01 -0.01 0.30 -0.75 4.62 4.17 2av5A1 PHE 82 HB2 0.04 0.14 0.20 -0.04 3.15 3.48 2av5A1 PHE 82 HB3 0.01 0.08 0.10 -0.04 3.06 3.21 2av5A1 PHE 82 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.10 2av5A1 PHE 82 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 2av5A1 PHE 82 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2av5A1 SER 83 H 0.12 0.30 -0.72 -0.55 8.46 7.61 2av5A1 SER 83 HA 0.04 0.04 0.41 -0.75 4.49 4.22 2av5A1 SER 83 HB2 -0.01 0.09 0.04 -0.04 3.95 4.03 2av5A1 SER 83 HB3 -0.04 -0.06 -0.33 -0.04 3.93 3.46 2av5A1 LEU 84 H -0.05 0.49 -0.06 -0.55 8.37 8.20 2av5A1 LEU 84 HA -0.11 -0.01 0.41 -0.75 4.35 3.88 2av5A1 LEU 84 HB2 -0.09 0.05 0.10 -0.04 1.64 1.65 2av5A1 LEU 84 HB3 -0.15 -0.04 -0.02 -0.04 1.64 1.38 2av5A1 LEU 84 HG -0.10 0.34 0.08 -0.04 1.64 1.91 2av5A1 LEU 84 HD13 -0.19 -0.05 -0.16 -0.04 0.93 0.49 2av5A1 LEU 84 HD23 -0.22 -0.03 -0.06 -0.04 0.89 0.53 2av5A1 THR 85 H -0.10 0.53 -0.23 -0.55 8.28 7.93 2av5A1 THR 85 HA -0.08 0.11 0.42 -0.75 4.39 4.08 2av5A1 THR 85 HB -0.25 0.11 0.04 -0.04 4.32 4.18 2av5A1 THR 85 HG23 -0.10 -0.02 -0.04 -0.04 1.22 1.02 2av5A1 LEU 86 H -0.18 0.31 -0.34 -0.55 8.37 7.62 2av5A1 LEU 86 HA -0.13 0.04 0.40 -0.75 4.35 3.91 2av5A1 LEU 86 HB2 -0.12 0.16 0.10 -0.04 1.64 1.74 2av5A1 LEU 86 HB3 -0.08 -0.10 0.11 -0.04 1.64 1.53 2av5A1 LEU 86 HG -0.10 -0.07 0.04 -0.04 1.64 1.47 2av5A1 LEU 86 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.60 2av5A1 LEU 86 HD23 -0.53 0.05 0.05 -0.04 0.89 0.41 2av5A1 VAL 87 H -0.09 0.42 -0.69 -0.55 8.24 7.33 2av5A1 VAL 87 HA -0.06 -0.08 0.46 -0.75 4.13 3.69 2av5A1 VAL 87 HB -0.07 0.05 0.15 -0.04 2.12 2.21 2av5A1 VAL 87 HG13 -0.08 -0.03 -0.26 -0.04 0.97 0.56 2av5A1 VAL 87 HG23 -0.10 -0.01 0.04 -0.04 0.95 0.84 2av5A1 SER 88 H -0.04 0.08 0.30 -0.55 8.46 8.25 2av5A1 SER 88 HA -0.02 0.10 0.52 -0.75 4.49 4.34 2av5A1 SER 88 HB2 -0.02 0.05 0.13 -0.04 3.95 4.08 2av5A1 SER 88 HB3 -0.02 -0.10 0.23 -0.04 3.93 4.00 2av5A1 ASP 89 H -0.02 0.10 0.15 -0.55 8.40 8.08 2av5A1 ASP 89 HA 0.02 0.14 0.85 -0.75 4.63 4.88 2av5A1 ASP 89 HB2 0.03 0.03 -0.50 -0.04 2.71 2.23 2av5A1 ASP 89 HB3 0.01 0.01 -0.22 -0.04 2.70 2.46 2av5A1 ILE 90 H 0.00 0.64 -0.07 -0.55 8.25 8.27 2av5A1 ILE 90 HA -0.12 0.05 0.69 -0.75 4.18 4.05 2av5A1 ILE 90 HB -0.22 0.11 -0.21 -0.04 1.89 1.53 2av5A1 ILE 90 HG12 -0.27 -0.04 -0.11 -0.04 1.49 1.03 2av5A1 ILE 90 HG13 -0.41 -0.02 -0.14 -0.04 1.21 0.61 2av5A1 ILE 90 HG23 -0.47 0.02 -0.13 -0.04 0.93 0.30 2av5A1 ILE 90 HD13 -1.07 -0.02 -0.27 -0.04 0.88 -0.52 2av5A1 ASN 91 H -0.05 0.16 0.02 -0.55 8.53 8.12 2av5A1 ASN 91 HA -0.00 0.05 0.29 -0.75 4.76 4.34 2av5A1 ASN 91 HB2 -0.05 0.01 -0.45 -0.04 2.88 2.35 2av5A1 ASN 91 HB3 0.11 0.05 0.34 -0.04 2.79 3.25 2av5A1 ASN 91 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2av5A1 ASN 91 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.61 2av5A1 GLY 92 H 0.02 0.07 -0.15 -0.55 8.43 7.81 2av5A1 GLY 92 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 2av5A1 GLY 92 HA3 0.04 0.15 0.46 -0.51 4.01 4.15 2av5A1 ASN 93 H 0.12 0.24 -0.97 -0.55 8.53 7.37 2av5A1 ASN 93 HA 0.08 0.10 0.74 -0.75 4.76 4.93 2av5A1 ASN 93 HB2 0.39 0.11 0.04 -0.04 2.88 3.39 2av5A1 ASN 93 HB3 0.15 0.01 -0.04 -0.04 2.79 2.87 2av5A1 ASN 93 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 2av5A1 ASN 93 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 2av5A1 LYS 94 H 0.06 0.14 0.15 -0.55 8.42 8.21 2av5A1 LYS 94 HA 0.05 0.02 0.41 -0.75 4.32 4.05 2av5A1 LYS 94 HB2 0.04 -0.02 0.15 -0.04 1.87 2.00 2av5A1 LYS 94 HB3 0.05 -0.05 0.12 -0.04 1.79 1.87 2av5A1 LYS 94 HG2 0.04 0.09 -0.06 -0.04 1.46 1.49 2av5A1 LYS 94 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 2av5A1 LYS 94 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2av5A1 LYS 94 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2av5A1 LYS 94 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 2av5A1 LYS 94 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2av5A1 ALA 95 H 0.06 0.54 0.44 -0.55 8.40 8.88 2av5A1 ALA 95 HA 0.11 0.10 0.62 -0.75 4.34 4.41 2av5A1 ALA 95 HB3 0.25 -0.01 -0.12 -0.04 1.41 1.49 2av5A1 ILE 96 H 0.08 0.56 0.35 -0.55 8.25 8.69 2av5A1 ILE 96 HA 0.01 0.41 0.90 -0.75 4.18 4.75 2av5A1 ILE 96 HB 0.01 0.10 0.12 -0.04 1.89 2.08 2av5A1 ILE 96 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.43 2av5A1 ILE 96 HG13 0.05 -0.07 0.08 -0.04 1.21 1.24 2av5A1 ILE 96 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 2av5A1 ILE 96 HD13 0.03 0.00 -0.39 -0.04 0.88 0.49 2av5A1 ILE 97 H -0.00 0.40 0.14 -0.55 8.25 8.24 2av5A1 ILE 97 HA 0.11 0.14 1.07 -0.75 4.18 4.74 2av5A1 ILE 97 HB 0.07 -0.04 -0.11 -0.04 1.89 1.77 2av5A1 ILE 97 HG12 -0.06 -0.01 -0.37 -0.04 1.49 1.01 2av5A1 ILE 97 HG13 0.04 -0.00 -0.32 -0.04 1.21 0.89 2av5A1 ILE 97 HG23 -0.08 0.04 -0.11 -0.04 0.93 0.74 2av5A1 ILE 97 HD13 -0.38 -0.01 -0.15 -0.04 0.88 0.29 2av5A1 LYS 98 H 0.10 0.52 0.27 -0.55 8.42 8.76 2av5A1 LYS 98 HA 0.02 0.20 1.10 -0.75 4.32 4.88 2av5A1 LYS 98 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 2av5A1 LYS 98 HB3 0.04 -0.02 -0.11 -0.04 1.79 1.66 2av5A1 LYS 98 HG2 0.07 -0.02 0.02 -0.04 1.46 1.49 2av5A1 LYS 98 HG3 0.06 0.07 -0.34 -0.04 1.46 1.20 2av5A1 LYS 98 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.62 2av5A1 LYS 98 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.63 2av5A1 LYS 98 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 2av5A1 LYS 98 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 2av5A1 VAL 99 H 0.02 0.12 0.12 -0.55 8.24 7.96 2av5A1 VAL 99 HA 0.07 0.10 0.62 -0.75 4.13 4.16 2av5A1 VAL 99 HB -0.04 -0.05 -0.01 -0.04 2.12 1.98 2av5A1 VAL 99 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 2av5A1 VAL 99 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 2av5A1 LEU 100 H -0.08 0.81 0.42 -0.55 8.37 8.97 2av5A1 LEU 100 HA 0.01 0.16 0.73 -0.75 4.35 4.50 2av5A1 LEU 100 HB2 -0.18 -0.06 -0.08 -0.04 1.64 1.29 2av5A1 LEU 100 HB3 0.11 0.03 0.03 -0.04 1.64 1.77 2av5A1 LEU 100 HG -0.06 -0.07 -0.19 -0.04 1.64 1.29 2av5A1 LEU 100 HD13 -0.06 0.00 -0.21 -0.04 0.93 0.62 2av5A1 LEU 100 HD23 0.09 0.02 -0.18 -0.04 0.89 0.77 2av5A1 GLY 101 H -0.30 0.17 0.18 -0.55 8.43 7.93 2av5A1 GLY 101 HA2 -0.28 0.01 0.31 -0.51 4.01 3.54 2av5A1 GLY 101 HA3 -1.25 0.21 0.59 -0.51 4.01 3.04 2av5A1 VAL 102 H -0.13 0.15 0.19 -0.55 8.24 7.90 2av5A1 VAL 102 HA -0.10 0.25 1.06 -0.75 4.13 4.58 2av5A1 VAL 102 HB -0.09 0.02 0.06 -0.04 2.12 2.07 2av5A1 VAL 102 HG13 -0.16 -0.01 -0.08 -0.04 0.97 0.68 2av5A1 VAL 102 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 2av5A1 SER 103 H 0.03 0.48 0.36 -0.55 8.46 8.79 2av5A1 SER 103 HA 0.09 0.06 0.49 -0.75 4.49 4.38 2av5A1 SER 103 HB2 0.22 0.22 -0.20 -0.04 3.95 4.14 2av5A1 SER 103 HB3 0.14 -0.02 -0.15 -0.04 3.93 3.86 2av5A1 GLY 104 H 0.09 0.12 0.16 -0.55 8.43 8.25 2av5A1 GLY 104 HA2 0.09 0.17 0.52 -0.51 4.01 4.28 2av5A1 GLY 104 HA3 0.09 0.00 0.41 -0.51 4.01 4.00 2av5A1 THR 105 H 0.09 0.02 0.08 -0.55 8.28 7.93 2av5A1 THR 105 HA 0.14 0.31 0.82 -0.75 4.39 4.90 2av5A1 THR 105 HB 0.01 -0.07 0.15 -0.04 4.32 4.37 2av5A1 THR 105 HG23 0.06 0.05 -0.01 -0.04 1.22 1.28 2av5A1 ILE 106 H -0.21 0.21 0.14 -0.55 8.25 7.83 2av5A1 ILE 106 HA -0.23 0.17 0.46 -0.75 4.18 3.83 2av5A1 ILE 106 HB -0.19 -0.00 0.10 -0.04 1.89 1.75 2av5A1 ILE 106 HG12 -1.08 0.03 -0.06 -0.04 1.49 0.34 2av5A1 ILE 106 HG13 -1.16 0.01 0.02 -0.04 1.21 0.03 2av5A1 ILE 106 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 2av5A1 ILE 106 HD13 -0.25 0.02 -0.04 -0.04 0.88 0.57 2av5A1 LYS 107 H -0.04 0.12 0.00 -0.55 8.42 7.95 2av5A1 LYS 107 HA 0.02 0.15 0.36 -0.75 4.32 4.10 2av5A1 LYS 107 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 2av5A1 LYS 107 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 2av5A1 LYS 107 HG2 0.02 0.08 0.00 -0.04 1.46 1.52 2av5A1 LYS 107 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 2av5A1 LYS 107 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.47 2av5A1 LYS 107 HD3 0.02 -0.02 -0.59 -0.04 1.68 1.05 2av5A1 LYS 107 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2av5A1 LYS 107 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2av5A1 ARG 108 H 0.02 -0.01 -0.39 -0.55 8.46 7.52 2av5A1 ARG 108 HA 0.02 0.12 0.33 -0.75 4.34 4.06 2av5A1 ARG 108 HB2 0.04 -0.08 0.06 -0.04 1.90 1.88 2av5A1 ARG 108 HB3 0.07 0.05 -0.02 -0.04 1.80 1.86 2av5A1 ARG 108 HG2 0.03 0.04 0.05 -0.04 1.67 1.75 2av5A1 ARG 108 HG3 0.05 -0.02 0.05 -0.04 1.67 1.71 2av5A1 ARG 108 HD2 0.07 0.02 -0.13 -0.04 3.22 3.15 2av5A1 ARG 108 HD3 0.02 -0.01 0.12 -0.04 3.22 3.31 2av5A1 LEU 109 H 0.04 0.24 -0.45 -0.55 8.37 7.66 2av5A1 LEU 109 HA 0.26 0.12 0.40 -0.75 4.35 4.37 2av5A1 LEU 109 HB2 0.11 0.06 -0.04 -0.04 1.64 1.73 2av5A1 LEU 109 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 2av5A1 LEU 109 HG 0.07 0.01 -0.29 -0.04 1.64 1.38 2av5A1 LEU 109 HD13 -0.09 -0.03 -0.34 -0.04 0.93 0.43 2av5A1 LEU 109 HD23 0.02 0.00 -0.25 -0.04 0.89 0.62 2av5A1 LYS 110 H 0.01 0.91 0.01 -0.55 8.42 8.80 2av5A1 LYS 110 HA -0.09 -0.07 0.31 -0.75 4.32 3.72 2av5A1 LYS 110 HB2 0.03 0.03 0.05 -0.04 1.87 1.93 2av5A1 LYS 110 HB3 0.06 0.12 0.03 -0.04 1.79 1.96 2av5A1 LYS 110 HG2 0.22 0.04 -0.10 -0.04 1.46 1.58 2av5A1 LYS 110 HG3 0.19 -0.06 -0.01 -0.04 1.46 1.54 2av5A1 LYS 110 HD2 0.62 -0.12 -0.04 -0.04 1.69 2.11 2av5A1 LYS 110 HD3 0.36 0.00 -0.07 -0.04 1.68 1.93 2av5A1 LYS 110 HE2 0.14 0.20 -0.04 -0.04 2.99 3.25 2av5A1 LYS 110 HE3 0.15 -0.02 -0.05 -0.04 2.99 3.02 2av5A1 ARG 111 H 0.04 0.11 -1.06 -0.55 8.46 7.00 2av5A1 ARG 111 HA 0.02 0.08 0.46 -0.75 4.34 4.14 2av5A1 ARG 111 HB2 0.01 0.17 0.10 -0.04 1.90 2.14 2av5A1 ARG 111 HB3 -0.02 0.08 0.22 -0.04 1.80 2.04 2av5A1 ARG 111 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 2av5A1 ARG 111 HG3 -0.04 0.02 -0.14 -0.04 1.67 1.47 2av5A1 ARG 111 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 2av5A1 ARG 111 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.11 2av5A1 LYS 112 H -0.10 0.34 0.09 -0.55 8.42 8.19 2av5A1 LYS 112 HA -0.28 0.04 0.26 -0.75 4.32 3.57 2av5A1 LYS 112 HB2 -0.74 0.04 0.07 -0.04 1.87 1.19 2av5A1 LYS 112 HB3 -0.88 0.01 0.16 -0.04 1.79 1.04 2av5A1 LYS 112 HG2 -0.19 -0.02 0.08 -0.04 1.46 1.30 2av5A1 LYS 112 HG3 -0.12 -0.00 0.16 -0.04 1.46 1.45 2av5A1 LYS 112 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.61 2av5A1 LYS 112 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 2av5A1 LYS 112 HE2 0.05 -0.02 0.04 -0.04 2.99 3.03 2av5A1 LYS 112 HE3 -0.26 0.04 0.05 -0.04 2.99 2.79 2av5A1 PHE 113 H -0.00 0.05 -0.88 -0.55 8.34 6.96 2av5A1 PHE 113 HA 0.03 0.23 0.90 -0.75 4.62 5.02 2av5A1 PHE 113 HB2 -0.07 -0.04 -0.08 -0.04 3.15 2.91 2av5A1 PHE 113 HB3 -0.00 -0.03 -0.13 -0.04 3.06 2.85 2av5A1 PHE 113 HD2 0.00 0.08 -0.08 -0.04 7.28 7.24 2av5A1 PHE 113 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 2av5A1 PHE 113 HZ 0.02 -0.05 0.03 -0.04 7.32 7.28 2av5A1 LEU 114 H 0.05 0.14 -0.03 -0.55 8.37 7.99 2av5A1 LEU 114 HA 0.20 0.18 0.58 -0.75 4.35 4.56 2av5A1 LEU 114 HB2 -0.26 0.07 0.09 -0.04 1.64 1.50 2av5A1 LEU 114 HB3 -1.00 -0.08 -0.09 -0.04 1.64 0.42 2av5A1 LEU 114 HG -0.37 0.03 -0.11 -0.04 1.64 1.15 2av5A1 LEU 114 HD13 -1.87 -0.02 -0.14 -0.04 0.93 -1.14 2av5A1 LEU 114 HD23 -0.57 0.02 -0.21 -0.04 0.89 0.09 2av5A1 SER 115 H 0.09 0.60 0.14 -0.55 8.46 8.74 2av5A1 SER 115 HA 0.20 0.21 0.29 -0.75 4.49 4.44 2av5A1 SER 115 HB2 0.06 -0.05 0.11 -0.04 3.95 4.03 2av5A1 SER 115 HB3 0.07 0.04 0.23 -0.04 3.93 4.23 2av5A1 GLN 116 H 0.09 0.07 -0.95 -0.55 8.47 7.13 2av5A1 GLN 116 HA -0.02 0.10 0.60 -0.75 4.36 4.28 2av5A1 GLN 116 HB2 -0.11 -0.05 0.12 -0.04 2.15 2.07 2av5A1 GLN 116 HB3 -0.04 -0.05 -0.05 -0.04 2.02 1.83 2av5A1 GLN 116 HG2 -0.06 -0.04 -0.05 -0.04 2.40 2.22 2av5A1 GLN 116 HG3 0.00 0.25 -0.12 -0.04 2.39 2.47 2av5A1 GLN 116 HE21 -1.04 -0.09 -0.01 -0.04 6.97 5.79 2av5A1 GLN 116 HE22 -0.51 0.17 -0.08 -0.04 7.69 7.24 2av5A1 PHE 117 H 0.26 0.47 -0.40 -0.55 8.34 8.12 2av5A1 PHE 117 HA 0.08 0.10 0.63 -0.75 4.62 4.68 2av5A1 PHE 117 HB2 0.25 0.12 0.04 -0.04 3.15 3.52 2av5A1 PHE 117 HB3 0.24 -0.25 0.16 -0.04 3.06 3.17 2av5A1 PHE 117 HD2 0.02 -0.01 0.06 -0.04 7.28 7.31 2av5A1 PHE 117 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 2av5A1 PHE 117 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 2av5A1 GLY 118 H 0.35 0.09 0.07 -0.55 8.43 8.39 2av5A1 GLY 118 HA2 0.08 0.19 0.46 -0.51 4.01 4.23 2av5A1 GLY 118 HA3 0.02 -0.07 0.39 -0.51 4.01 3.85 2av5A1 TRP 119 H 0.37 0.61 -0.56 -0.55 7.97 7.84 2av5A1 TRP 119 HA 0.00 0.12 0.90 -0.75 4.62 4.89 2av5A1 TRP 119 HB2 0.07 0.08 -0.64 -0.04 3.23 2.70 2av5A1 TRP 119 HB3 0.01 -0.06 -0.15 -0.04 3.23 2.99 2av5A1 TRP 119 HD1 0.03 -0.03 -0.33 -0.04 7.22 6.86 2av5A1 TRP 119 HE1 -0.24 -0.03 -0.13 -0.04 10.20 9.76 2av5A1 TRP 119 HE3 -0.02 -0.02 -0.06 -0.04 7.59 7.44 2av5A1 TRP 119 HZ2 -0.22 -0.08 -0.26 -0.04 7.44 6.85 2av5A1 TRP 119 HZ3 -0.04 -0.00 -0.10 -0.04 7.13 6.94 2av5A1 TRP 119 HH2 -0.07 -0.04 -0.22 -0.04 7.19 6.82 2av5A1 ARG 120 H 0.19 0.03 0.01 -0.55 8.46 8.13 2av5A1 ARG 120 HA 0.12 0.17 0.31 -0.75 4.34 4.19 2av5A1 ARG 120 HB2 0.05 0.04 0.07 -0.04 1.90 2.01 2av5A1 ARG 120 HB3 0.05 0.12 -0.41 -0.04 1.80 1.52 2av5A1 ARG 120 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2av5A1 ARG 120 HG3 0.01 0.03 -0.04 -0.04 1.67 1.62 2av5A1 ARG 120 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 2av5A1 ARG 120 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13