============================================================================= 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. PHE 6 1.000 -4.253 -5.701 -14.652 -99.200 -91.000 PHE 9 1.000 -2.305 -3.147 -3.102 -99.200 -91.000 PHE 14 1.000 -11.770 9.117 8.440 -99.200 -91.000 TYR 22 0.840 9.456 9.978 0.690 -99.200 -91.000 TYR 23 0.840 3.486 5.928 2.303 -99.200 -91.000 TRP 31 1.040 5.849 1.618 -6.767 -99.200 -91.000 TRP6 31 1.020 7.968 2.300 -6.105 -99.200 -91.000 HIS 32 0.900 7.228 -4.259 -11.906 -99.200 -91.000 PHE 43 1.000 -1.968 4.432 -2.482 -99.200 -91.000 TYR 53 0.840 -6.644 -2.031 1.007 -99.200 -91.000 TYR 57 0.840 -0.700 0.040 12.878 -99.200 -91.000 HIS 62 0.900 13.125 8.901 6.663 -99.200 -91.000 TYR 68 0.840 -8.791 -2.145 9.667 -99.200 -91.000 PHE 80 1.000 9.242 3.951 4.665 -99.200 -91.000 PHE 105 1.000 5.441 -5.143 -3.252 -99.200 -91.000 HIS 108 0.900 12.681 0.815 -13.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oh1A8 GLY 1 HA2 0.04 0.02 0.13 -0.51 4.01 3.69 1oh1A8 GLY 1 HA3 0.03 -0.09 0.24 -0.51 4.01 3.67 1oh1A8 SER 2 H 0.04 0.12 0.07 -0.55 8.46 8.15 1oh1A8 SER 2 HA 0.04 0.03 0.23 -0.75 4.49 4.04 1oh1A8 SER 2 HB2 0.07 0.12 -0.17 -0.04 3.95 3.93 1oh1A8 SER 2 HB3 0.10 -0.06 0.17 -0.04 3.93 4.09 1oh1A8 MET 3 H 0.08 0.25 -0.34 -0.55 8.47 7.91 1oh1A8 MET 3 HA 0.21 -0.00 0.64 -0.75 4.52 4.61 1oh1A8 MET 3 HB2 0.11 0.10 -0.32 -0.04 2.15 2.00 1oh1A8 MET 3 HB3 0.10 0.00 -0.13 -0.04 2.03 1.95 1oh1A8 MET 3 HG2 0.09 0.02 -0.08 -0.04 2.63 2.62 1oh1A8 MET 3 HG3 0.21 -0.13 -0.05 -0.04 2.56 2.54 1oh1A8 MET 3 HE3 0.12 0.01 -0.05 -0.04 2.10 2.14 1oh1A8 GLU 4 H 0.23 0.02 -0.01 -0.55 8.60 8.30 1oh1A8 GLU 4 HA 0.15 -0.04 0.14 -0.75 4.29 3.78 1oh1A8 GLU 4 HB2 0.12 -0.05 -0.08 -0.04 2.09 2.04 1oh1A8 GLU 4 HB3 0.09 0.18 0.18 -0.04 1.99 2.40 1oh1A8 GLU 4 HG2 0.08 -0.19 0.19 -0.04 2.34 2.38 1oh1A8 GLU 4 HG3 0.13 -0.04 0.05 -0.04 2.34 2.43 1oh1A8 GLN 5 H 0.06 0.08 0.15 -0.55 8.47 8.21 1oh1A8 GLN 5 HE21 0.05 0.00 -0.02 -0.04 6.97 6.97 1oh1A8 GLN 5 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.66 1oh1A8 GLN 5 HA 0.11 0.00 0.44 -0.75 4.36 4.16 1oh1A8 GLN 5 HB2 0.08 0.09 -0.32 -0.04 2.15 1.96 1oh1A8 GLN 5 HB3 0.10 0.01 0.01 -0.04 2.02 2.10 1oh1A8 GLN 5 HG2 0.08 -0.01 0.03 -0.04 2.40 2.45 1oh1A8 GLN 5 HG3 0.07 -0.07 0.06 -0.04 2.39 2.41 1oh1A8 PHE 6 H 0.06 0.44 0.14 -0.55 8.34 8.42 1oh1A8 PHE 6 HD2 -0.01 -0.07 -0.10 -0.04 7.28 7.06 1oh1A8 PHE 6 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.21 1oh1A8 PHE 6 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 1oh1A8 PHE 6 HA -0.00 -0.01 0.20 -0.75 4.62 4.05 1oh1A8 PHE 6 HB2 -0.01 0.16 0.14 -0.04 3.15 3.40 1oh1A8 PHE 6 HB3 -0.02 -0.06 0.18 -0.04 3.06 3.12 1oh1A8 GLU 7 H -0.01 0.58 -0.03 -0.55 8.60 8.58 1oh1A8 GLU 7 HA -0.09 0.16 0.69 -0.75 4.29 4.30 1oh1A8 GLU 7 HB2 0.12 0.14 0.10 -0.04 2.09 2.42 1oh1A8 GLU 7 HB3 0.42 -0.07 0.01 -0.04 1.99 2.30 1oh1A8 GLU 7 HG2 0.12 0.09 -0.21 -0.04 2.34 2.30 1oh1A8 GLU 7 HG3 0.13 0.17 -0.41 -0.04 2.34 2.19 1oh1A8 LEU 8 H -0.18 0.29 0.05 -0.55 8.37 7.98 1oh1A8 LEU 8 HA 0.02 0.30 0.97 -0.75 4.35 4.88 1oh1A8 LEU 8 HB2 -0.00 -0.03 -0.01 -0.04 1.64 1.55 1oh1A8 LEU 8 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 1oh1A8 LEU 8 HG -0.11 -0.03 0.17 -0.04 1.64 1.63 1oh1A8 LEU 8 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1oh1A8 LEU 8 HD23 0.06 0.04 -0.03 -0.04 0.89 0.91 1oh1A8 PHE 9 H 0.28 0.82 0.34 -0.55 8.34 9.23 1oh1A8 PHE 9 HD2 0.07 0.07 -0.19 -0.04 7.28 7.19 1oh1A8 PHE 9 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.24 1oh1A8 PHE 9 HZ 0.03 0.07 -0.08 -0.04 7.32 7.30 1oh1A8 PHE 9 HA 0.31 0.12 0.82 -0.75 4.62 5.12 1oh1A8 PHE 9 HB2 0.31 0.01 0.06 -0.04 3.15 3.49 1oh1A8 PHE 9 HB3 0.27 -0.05 -0.05 -0.04 3.06 3.19 1oh1A8 SER 10 H 0.42 0.19 0.05 -0.55 8.46 8.58 1oh1A8 SER 10 HA -0.01 0.25 0.90 -0.75 4.49 4.87 1oh1A8 SER 10 HB2 0.07 -0.11 -0.15 -0.04 3.95 3.72 1oh1A8 SER 10 HB3 0.00 0.11 -0.11 -0.04 3.93 3.89 1oh1A8 ILE 11 H -0.13 0.82 0.28 -0.55 8.25 8.67 1oh1A8 ILE 11 HA 0.27 0.07 0.56 -0.75 4.18 4.33 1oh1A8 ILE 11 HB 0.33 0.20 0.10 -0.04 1.89 2.49 1oh1A8 ILE 11 HG12 0.31 0.08 -0.02 -0.04 1.49 1.81 1oh1A8 ILE 11 HG13 0.38 0.05 -0.04 -0.04 1.21 1.56 1oh1A8 ILE 11 HG23 0.07 -0.11 -0.02 -0.04 0.93 0.82 1oh1A8 ILE 11 HD13 0.14 -0.06 0.05 -0.04 0.88 0.98 1oh1A8 ASP 12 H 0.16 0.24 0.17 -0.55 8.40 8.43 1oh1A8 ASP 12 HA 0.08 0.06 0.32 -0.75 4.63 4.33 1oh1A8 ASP 12 HB2 0.14 0.30 0.37 -0.04 2.71 3.47 1oh1A8 ASP 12 HB3 0.17 -0.22 0.20 -0.04 2.70 2.81 1oh1A8 LYS 13 H 0.09 0.06 -0.38 -0.55 8.42 7.64 1oh1A8 LYS 13 HA 0.07 -0.02 0.21 -0.75 4.32 3.83 1oh1A8 LYS 13 HB2 0.00 0.01 -0.01 -0.04 1.87 1.83 1oh1A8 LYS 13 HB3 -0.01 0.09 0.25 -0.04 1.79 2.09 1oh1A8 LYS 13 HG2 0.03 -0.07 -0.01 -0.04 1.46 1.37 1oh1A8 LYS 13 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.33 1oh1A8 LYS 13 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 1oh1A8 LYS 13 HD3 0.01 0.06 0.04 -0.04 1.68 1.74 1oh1A8 LYS 13 HE2 0.05 -0.09 -0.02 -0.04 2.99 2.90 1oh1A8 LYS 13 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1oh1A8 PHE 14 H 0.20 -0.01 -0.32 -0.55 8.34 7.66 1oh1A8 PHE 14 HD2 0.01 -0.01 0.08 -0.04 7.28 7.32 1oh1A8 PHE 14 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 1oh1A8 PHE 14 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1oh1A8 PHE 14 HA 0.01 0.20 0.48 -0.75 4.62 4.55 1oh1A8 PHE 14 HB2 0.02 -0.10 0.05 -0.04 3.15 3.08 1oh1A8 PHE 14 HB3 0.02 -0.00 -0.11 -0.04 3.06 2.92 1oh1A8 LYS 15 H 0.14 -0.06 -0.33 -0.55 8.42 7.61 1oh1A8 LYS 15 HA 0.06 0.00 0.31 -0.75 4.32 3.94 1oh1A8 LYS 15 HB2 0.07 -0.04 -0.06 -0.04 1.87 1.80 1oh1A8 LYS 15 HB3 0.09 0.22 0.17 -0.04 1.79 2.23 1oh1A8 LYS 15 HG2 0.02 0.09 0.01 -0.04 1.46 1.54 1oh1A8 LYS 15 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 1oh1A8 LYS 15 HD2 0.04 0.01 0.04 -0.04 1.69 1.75 1oh1A8 LYS 15 HD3 0.03 0.03 0.08 -0.04 1.68 1.78 1oh1A8 LYS 15 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1oh1A8 LYS 15 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1oh1A8 CYS 16 H 0.04 -0.01 0.00 -0.55 8.50 7.98 1oh1A8 CYS 16 HA -0.07 0.13 0.31 -0.75 4.58 4.20 1oh1A8 CYS 16 HB2 -0.01 -0.08 0.06 -0.04 2.97 2.90 1oh1A8 CYS 16 HB3 -0.03 -0.02 -0.20 -0.04 2.97 2.68 1oh1A8 ASN 17 H -0.02 0.19 -0.21 -0.55 8.53 7.94 1oh1A8 ASN 17 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1oh1A8 ASN 17 HD22 -0.01 0.10 0.06 -0.04 7.74 7.84 1oh1A8 ASN 17 HA -0.02 0.09 0.14 -0.75 4.76 4.22 1oh1A8 ASN 17 HB2 -0.02 0.35 0.40 -0.04 2.88 3.57 1oh1A8 ASN 17 HB3 -0.03 -0.09 0.10 -0.04 2.79 2.73 1oh1A8 SER 18 H -0.04 0.08 0.08 -0.55 8.46 8.03 1oh1A8 SER 18 HA -0.07 0.06 0.46 -0.75 4.49 4.18 1oh1A8 SER 18 HB2 -0.10 -0.03 -0.13 -0.04 3.95 3.66 1oh1A8 SER 18 HB3 -0.12 -0.09 -0.02 -0.04 3.93 3.66 1oh1A8 GLU 19 H -0.16 0.04 0.08 -0.55 8.60 8.01 1oh1A8 GLU 19 HA -0.24 -0.09 0.34 -0.75 4.29 3.54 1oh1A8 GLU 19 HB2 -1.13 -0.02 -0.03 -0.04 2.09 0.87 1oh1A8 GLU 19 HB3 -0.47 0.14 0.05 -0.04 1.99 1.68 1oh1A8 GLU 19 HG2 -0.23 -0.05 -0.30 -0.04 2.34 1.72 1oh1A8 GLU 19 HG3 -0.65 -0.01 -0.13 -0.04 2.34 1.51 1oh1A8 ALA 20 H 0.01 0.07 -0.21 -0.55 8.40 7.72 1oh1A8 ALA 20 HA 0.09 0.09 0.40 -0.75 4.34 4.16 1oh1A8 ALA 20 HB3 0.03 0.07 0.10 -0.04 1.41 1.57 1oh1A8 LYS 21 H 0.05 0.21 0.04 -0.55 8.42 8.17 1oh1A8 LYS 21 HA 0.08 0.11 0.16 -0.75 4.32 3.92 1oh1A8 LYS 21 HB2 0.06 -0.04 0.20 -0.04 1.87 2.04 1oh1A8 LYS 21 HB3 0.08 0.09 0.12 -0.04 1.79 2.04 1oh1A8 LYS 21 HG2 0.03 0.06 0.05 -0.04 1.46 1.57 1oh1A8 LYS 21 HG3 0.05 0.06 0.04 -0.04 1.46 1.57 1oh1A8 LYS 21 HD2 0.04 -0.05 0.04 -0.04 1.69 1.68 1oh1A8 LYS 21 HD3 0.03 -0.03 0.07 -0.04 1.68 1.70 1oh1A8 LYS 21 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1oh1A8 LYS 21 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1oh1A8 TYR 22 H 0.19 0.12 0.10 -0.55 8.29 8.16 1oh1A8 TYR 22 HD2 0.11 -0.07 0.02 -0.04 7.15 7.17 1oh1A8 TYR 22 HE2 0.20 0.02 0.10 -0.04 6.85 7.14 1oh1A8 TYR 22 HA 0.07 0.11 0.29 -0.75 4.56 4.27 1oh1A8 TYR 22 HB2 0.03 -0.00 0.16 -0.04 3.06 3.20 1oh1A8 TYR 22 HB3 0.04 -0.11 0.17 -0.04 2.98 3.04 1oh1A8 TYR 23 H 0.29 -0.13 -0.44 -0.55 8.29 7.47 1oh1A8 TYR 23 HD2 -0.08 0.04 -0.06 -0.04 7.15 7.01 1oh1A8 TYR 23 HE2 -0.37 0.11 0.00 -0.04 6.85 6.55 1oh1A8 TYR 23 HA -0.04 0.15 0.25 -0.75 4.56 4.16 1oh1A8 TYR 23 HB2 0.02 -0.40 0.05 -0.04 3.06 2.69 1oh1A8 TYR 23 HB3 0.02 0.07 0.07 -0.04 2.98 3.11 1oh1A8 LEU 24 H 0.20 0.68 0.14 -0.55 8.37 8.84 1oh1A8 LEU 24 HA 0.20 -0.04 0.30 -0.75 4.35 4.06 1oh1A8 LEU 24 HB2 0.10 0.01 0.13 -0.04 1.64 1.83 1oh1A8 LEU 24 HB3 0.17 -0.08 0.11 -0.04 1.64 1.80 1oh1A8 LEU 24 HG 0.10 0.28 0.12 -0.04 1.64 2.09 1oh1A8 LEU 24 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1oh1A8 LEU 24 HD23 0.07 -0.05 -0.10 -0.04 0.89 0.78 1oh1A8 ASN 25 H 0.08 0.61 -0.06 -0.55 8.53 8.61 1oh1A8 ASN 25 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1oh1A8 ASN 25 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.69 1oh1A8 ASN 25 HA 0.01 -0.01 0.11 -0.75 4.76 4.12 1oh1A8 ASN 25 HB2 0.06 0.06 -0.07 -0.04 2.88 2.89 1oh1A8 ASN 25 HB3 0.00 0.02 -0.11 -0.04 2.79 2.66 1oh1A8 ILE 26 H -0.06 0.47 -0.09 -0.55 8.25 8.02 1oh1A8 ILE 26 HA -0.07 0.09 0.68 -0.75 4.18 4.13 1oh1A8 ILE 26 HB -0.19 0.09 0.12 -0.04 1.89 1.87 1oh1A8 ILE 26 HG12 -0.15 -0.06 0.14 -0.04 1.49 1.38 1oh1A8 ILE 26 HG13 -0.11 0.07 0.08 -0.04 1.21 1.20 1oh1A8 ILE 26 HG23 0.23 -0.00 -0.04 -0.04 0.93 1.08 1oh1A8 ILE 26 HD13 -0.53 -0.04 -0.08 -0.04 0.88 0.19 1oh1A8 ILE 27 H 0.03 0.72 0.24 -0.55 8.25 8.70 1oh1A8 ILE 27 HA 0.56 0.19 0.88 -0.75 4.18 5.06 1oh1A8 ILE 27 HB -0.18 -0.06 -0.06 -0.04 1.89 1.56 1oh1A8 ILE 27 HG12 0.17 0.03 -0.02 -0.04 1.49 1.63 1oh1A8 ILE 27 HG13 0.20 0.02 0.01 -0.04 1.21 1.40 1oh1A8 ILE 27 HG23 -0.28 0.04 -0.19 -0.04 0.93 0.46 1oh1A8 ILE 27 HD13 -0.67 -0.03 -0.13 -0.04 0.88 0.01 1oh1A8 GLU 28 H 0.13 0.71 0.20 -0.55 8.60 9.09 1oh1A8 GLU 28 HA 0.20 0.10 0.49 -0.75 4.29 4.33 1oh1A8 GLU 28 HB2 0.12 -0.21 0.21 -0.04 2.09 2.16 1oh1A8 GLU 28 HB3 0.06 0.17 0.20 -0.04 1.99 2.38 1oh1A8 GLU 28 HG2 -0.00 0.06 -0.17 -0.04 2.34 2.19 1oh1A8 GLU 28 HG3 -0.03 -0.08 0.06 -0.04 2.34 2.24 1oh1A8 GLY 29 H 0.11 0.54 0.55 -0.55 8.43 9.08 1oh1A8 GLY 29 HA2 0.01 -0.06 0.39 -0.51 4.01 3.83 1oh1A8 GLY 29 HA3 -0.02 0.11 0.79 -0.51 4.01 4.38 1oh1A8 GLU 30 H -0.07 0.19 0.09 -0.55 8.60 8.26 1oh1A8 GLU 30 HA 0.10 0.59 1.19 -0.75 4.29 5.41 1oh1A8 GLU 30 HB2 -0.01 0.01 -0.22 -0.04 2.09 1.83 1oh1A8 GLU 30 HB3 -0.00 -0.05 -0.28 -0.04 1.99 1.62 1oh1A8 GLU 30 HG2 -0.05 -0.03 0.11 -0.04 2.34 2.33 1oh1A8 GLU 30 HG3 -0.04 -0.01 -0.07 -0.04 2.34 2.18 1oh1A8 TRP 31 H 0.28 0.46 0.29 -0.55 7.97 8.46 1oh1A8 TRP 31 HD1 -0.10 0.17 0.13 -0.04 7.22 7.38 1oh1A8 TRP 31 HE1 -0.13 0.01 0.05 -0.04 10.20 10.08 1oh1A8 TRP 31 HE3 -0.06 -0.09 -0.29 -0.04 7.59 7.11 1oh1A8 TRP 31 HZ2 -0.14 -0.00 -0.26 -0.04 7.44 6.99 1oh1A8 TRP 31 HZ3 -0.07 -0.24 -0.07 -0.04 7.13 6.71 1oh1A8 TRP 31 HH2 -0.08 -0.05 -0.06 -0.04 7.19 6.96 1oh1A8 TRP 31 HA -0.01 0.06 0.59 -0.75 4.62 4.51 1oh1A8 TRP 31 HB2 0.03 -0.09 0.12 -0.04 3.23 3.25 1oh1A8 TRP 31 HB3 0.05 -0.04 -0.09 -0.04 3.23 3.11 1oh1A8 HIS 32 H -0.01 0.09 0.14 -0.55 8.41 8.09 1oh1A8 HIS 32 HA 0.08 0.00 0.40 -0.75 4.63 4.36 1oh1A8 HIS 32 HB2 0.06 0.29 0.44 -0.04 3.26 4.01 1oh1A8 HIS 32 HB3 0.07 -0.12 -0.04 -0.04 3.20 3.07 1oh1A8 HIS 32 HD2 0.08 -0.03 -0.03 -0.04 6.97 6.95 1oh1A8 HIS 32 HE1 0.16 0.02 -0.05 -0.04 7.75 7.83 1oh1A8 PRO 33 HA 0.13 0.19 0.36 -0.51 4.44 4.60 1oh1A8 PRO 33 HB2 0.01 0.06 0.21 -0.04 2.28 2.51 1oh1A8 PRO 33 HB3 -0.05 0.07 0.13 -0.04 2.02 2.12 1oh1A8 PRO 33 HG2 0.11 -0.07 0.05 -0.04 2.03 2.08 1oh1A8 PRO 33 HG3 0.07 0.08 0.10 -0.04 2.03 2.23 1oh1A8 PRO 33 HD2 0.24 0.09 0.19 -0.04 3.68 4.16 1oh1A8 PRO 33 HD3 0.47 0.10 0.20 -0.04 3.65 4.38 1oh1A8 GLN 34 H 0.09 0.57 -0.66 -0.55 8.47 7.92 1oh1A8 GLN 34 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.85 1oh1A8 GLN 34 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1oh1A8 GLN 34 HA 0.02 0.01 0.03 -0.75 4.36 3.67 1oh1A8 GLN 34 HB2 0.01 0.18 0.20 -0.04 2.15 2.50 1oh1A8 GLN 34 HB3 0.00 -0.07 0.18 -0.04 2.02 2.10 1oh1A8 GLN 34 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.33 1oh1A8 GLN 34 HG3 -0.01 0.04 -0.03 -0.04 2.39 2.35 1oh1A8 ASP 35 H 0.09 0.05 -0.52 -0.55 8.40 7.47 1oh1A8 ASP 35 HA 0.03 0.11 -0.18 -0.75 4.63 3.84 1oh1A8 ASP 35 HB2 0.07 -0.05 0.05 -0.04 2.71 2.74 1oh1A8 ASP 35 HB3 0.05 0.02 0.18 -0.04 2.70 2.90 1oh1A8 LEU 36 H 0.03 0.46 -0.18 -0.55 8.37 8.13 1oh1A8 LEU 36 HA 0.04 0.14 0.73 -0.75 4.35 4.50 1oh1A8 LEU 36 HB2 0.07 -0.04 -0.45 -0.04 1.64 1.18 1oh1A8 LEU 36 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.60 1oh1A8 LEU 36 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 1oh1A8 LEU 36 HD13 0.04 0.00 -0.04 -0.04 0.93 0.90 1oh1A8 LEU 36 HD23 0.06 0.02 0.06 -0.04 0.89 0.99 1oh1A8 ASN 37 H 0.03 0.20 0.07 -0.55 8.53 8.29 1oh1A8 ASN 37 HD21 0.05 0.00 -0.11 -0.04 7.03 6.94 1oh1A8 ASN 37 HD22 0.07 0.04 -0.14 -0.04 7.74 7.66 1oh1A8 ASN 37 HA 0.04 0.06 0.26 -0.75 4.76 4.37 1oh1A8 ASN 37 HB2 0.09 0.05 0.13 -0.04 2.88 3.12 1oh1A8 ASN 37 HB3 0.05 0.01 0.04 -0.04 2.79 2.85 1oh1A8 ASP 38 H -0.01 0.08 -0.32 -0.55 8.40 7.61 1oh1A8 ASP 38 HA -0.10 -0.04 0.19 -0.75 4.63 3.92 1oh1A8 ASP 38 HB2 -0.01 0.11 0.17 -0.04 2.71 2.94 1oh1A8 ASP 38 HB3 -0.13 -0.01 0.20 -0.04 2.70 2.73 1oh1A8 SER 39 H -0.08 0.53 -0.00 -0.55 8.46 8.36 1oh1A8 SER 39 HA -0.68 0.26 0.86 -0.75 4.49 4.18 1oh1A8 SER 39 HB2 0.15 -0.24 0.21 -0.04 3.95 4.04 1oh1A8 SER 39 HB3 0.32 0.11 -0.11 -0.04 3.93 4.22 1oh1A8 PRO 40 HA -0.17 0.06 0.39 -0.51 4.44 4.21 1oh1A8 PRO 40 HB2 -0.04 0.14 0.22 -0.04 2.28 2.57 1oh1A8 PRO 40 HB3 -0.64 -0.07 0.02 -0.04 2.02 1.29 1oh1A8 PRO 40 HG2 -0.07 0.15 -0.13 -0.04 2.03 1.94 1oh1A8 PRO 40 HG3 -0.14 -0.11 -0.09 -0.04 2.03 1.65 1oh1A8 PRO 40 HD2 -0.21 0.16 -0.30 -0.04 3.68 3.30 1oh1A8 PRO 40 HD3 -0.23 -0.04 -0.75 -0.04 3.65 2.59 1oh1A8 LEU 41 H 0.09 0.31 0.10 -0.55 8.37 8.32 1oh1A8 LEU 41 HA 0.12 0.19 0.79 -0.75 4.35 4.70 1oh1A8 LEU 41 HB2 -0.08 -0.02 -0.04 -0.04 1.64 1.46 1oh1A8 LEU 41 HB3 0.13 -0.05 0.16 -0.04 1.64 1.84 1oh1A8 LEU 41 HG 0.06 0.03 -0.01 -0.04 1.64 1.68 1oh1A8 LEU 41 HD13 -0.23 0.02 -0.17 -0.04 0.93 0.52 1oh1A8 LEU 41 HD23 -1.00 -0.01 -0.06 -0.04 0.89 -0.22 1oh1A8 LYS 42 H 0.12 0.87 0.32 -0.55 8.42 9.17 1oh1A8 LYS 42 HA 0.14 0.51 0.95 -0.75 4.32 5.16 1oh1A8 LYS 42 HB2 -0.01 -0.05 -0.12 -0.04 1.87 1.64 1oh1A8 LYS 42 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 1oh1A8 LYS 42 HG2 0.06 0.04 -0.20 -0.04 1.46 1.31 1oh1A8 LYS 42 HG3 0.03 -0.12 -0.23 -0.04 1.46 1.10 1oh1A8 LYS 42 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.55 1oh1A8 LYS 42 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.51 1oh1A8 LYS 42 HE2 -0.02 -0.02 -0.17 -0.04 2.99 2.75 1oh1A8 LYS 42 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1oh1A8 PHE 43 H 0.26 0.81 0.41 -0.55 8.34 9.26 1oh1A8 PHE 43 HD2 0.06 0.01 -0.36 -0.04 7.28 6.95 1oh1A8 PHE 43 HE2 0.03 -0.09 -0.19 -0.04 7.38 7.08 1oh1A8 PHE 43 HZ 0.06 -0.12 -0.12 -0.04 7.32 7.10 1oh1A8 PHE 43 HA 0.15 0.30 0.92 -0.75 4.62 5.24 1oh1A8 PHE 43 HB2 0.07 -0.04 -0.08 -0.04 3.15 3.05 1oh1A8 PHE 43 HB3 0.03 0.17 0.03 -0.04 3.06 3.25 1oh1A8 ILE 44 H -0.25 0.75 0.39 -0.55 8.25 8.59 1oh1A8 ILE 44 HA -0.35 0.17 0.93 -0.75 4.18 4.17 1oh1A8 ILE 44 HB -0.14 -0.02 0.09 -0.04 1.89 1.78 1oh1A8 ILE 44 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.36 1oh1A8 ILE 44 HG13 -0.09 -0.04 0.01 -0.04 1.21 1.05 1oh1A8 ILE 44 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.78 1oh1A8 ILE 44 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.74 1oh1A8 LEU 45 H -0.18 0.26 0.19 -0.55 8.37 8.09 1oh1A8 LEU 45 HA -0.17 -0.00 0.95 -0.75 4.35 4.38 1oh1A8 LEU 45 HB2 -0.04 -0.01 -0.05 -0.04 1.64 1.49 1oh1A8 LEU 45 HB3 -0.13 -0.02 -0.10 -0.04 1.64 1.36 1oh1A8 LEU 45 HG -0.07 0.05 0.14 -0.04 1.64 1.72 1oh1A8 LEU 45 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1oh1A8 LEU 45 HD23 -0.09 -0.01 0.05 -0.04 0.89 0.80 1oh1A8 SER 46 H -0.03 0.31 0.04 -0.55 8.46 8.24 1oh1A8 SER 46 HA -0.01 0.12 0.13 -0.75 4.49 3.97 1oh1A8 SER 46 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.96 1oh1A8 SER 46 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.83 1oh1A8 THR 47 H -0.02 0.14 -0.14 -0.55 8.28 7.71 1oh1A8 THR 47 HA -0.03 0.22 0.16 -0.75 4.39 3.98 1oh1A8 THR 47 HB -0.02 0.09 -0.15 -0.04 4.32 4.20 1oh1A8 THR 47 HG23 -0.02 0.02 0.07 -0.04 1.22 1.25 1oh1A8 SER 48 H -0.03 0.13 -0.19 -0.55 8.46 7.82 1oh1A8 SER 48 HA -0.03 0.02 0.35 -0.75 4.49 4.07 1oh1A8 SER 48 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.84 1oh1A8 SER 48 HB3 -0.03 0.23 0.11 -0.04 3.93 4.20 1oh1A8 ASP 49 H -0.03 0.87 -0.18 -0.55 8.40 8.51 1oh1A8 ASP 49 HA -0.06 0.01 0.63 -0.75 4.63 4.46 1oh1A8 ASP 49 HB2 -0.04 0.00 0.01 -0.04 2.71 2.64 1oh1A8 ASP 49 HB3 -0.04 0.06 -0.07 -0.04 2.70 2.61 1oh1A8 ASP 50 H -0.08 0.11 0.07 -0.55 8.40 7.95 1oh1A8 ASP 50 HA -0.05 -0.06 0.36 -0.75 4.63 4.13 1oh1A8 ASP 50 HB2 -0.03 -0.04 -0.26 -0.04 2.71 2.33 1oh1A8 ASP 50 HB3 -0.03 0.08 0.11 -0.04 2.70 2.82 1oh1A8 SER 51 H -0.03 0.09 0.08 -0.55 8.46 8.06 1oh1A8 SER 51 HA -0.01 0.12 0.19 -0.75 4.49 4.03 1oh1A8 SER 51 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 1oh1A8 SER 51 HB3 0.04 0.04 -0.33 -0.04 3.93 3.64 1oh1A8 ASP 52 H -0.01 0.14 0.08 -0.55 8.40 8.06 1oh1A8 ASP 52 HA -0.08 0.08 0.16 -0.75 4.63 4.05 1oh1A8 ASP 52 HB2 -0.06 -0.02 0.11 -0.04 2.71 2.70 1oh1A8 ASP 52 HB3 -0.26 -0.00 -0.07 -0.04 2.70 2.33 1oh1A8 TYR 53 H 0.12 0.13 -0.22 -0.55 8.29 7.77 1oh1A8 TYR 53 HD2 0.13 0.02 -0.35 -0.04 7.15 6.91 1oh1A8 TYR 53 HE2 0.23 0.03 0.03 -0.04 6.85 7.10 1oh1A8 TYR 53 HA -0.02 0.19 0.95 -0.75 4.56 4.93 1oh1A8 TYR 53 HB2 0.10 0.30 0.14 -0.04 3.06 3.56 1oh1A8 TYR 53 HB3 0.07 -0.10 -0.22 -0.04 2.98 2.70 1oh1A8 ILE 54 H -0.03 0.73 0.33 -0.55 8.25 8.73 1oh1A8 ILE 54 HA 0.04 0.07 0.81 -0.75 4.18 4.34 1oh1A8 ILE 54 HB -0.12 0.06 -0.05 -0.04 1.89 1.74 1oh1A8 ILE 54 HG12 -0.09 0.03 -0.06 -0.04 1.49 1.33 1oh1A8 ILE 54 HG13 -0.03 0.06 -0.26 -0.04 1.21 0.94 1oh1A8 ILE 54 HG23 -1.01 0.04 0.04 -0.04 0.93 -0.04 1oh1A8 ILE 54 HD13 0.14 -0.01 0.04 -0.04 0.88 1.00 1oh1A8 CYS 55 H 0.07 0.17 0.15 -0.55 8.50 8.34 1oh1A8 CYS 55 HA 0.04 0.24 0.78 -0.75 4.58 4.89 1oh1A8 CYS 55 HB2 -0.00 0.07 0.09 -0.04 2.97 3.09 1oh1A8 CYS 55 HB3 0.05 -0.09 0.11 -0.04 2.97 3.01 1oh1A8 LYS 56 H 0.12 0.23 0.24 -0.55 8.42 8.46 1oh1A8 LYS 56 HA 0.22 0.12 0.68 -0.75 4.32 4.59 1oh1A8 LYS 56 HB2 0.15 -0.03 0.05 -0.04 1.87 1.99 1oh1A8 LYS 56 HB3 -0.11 -0.00 -0.04 -0.04 1.79 1.60 1oh1A8 LYS 56 HG2 0.14 0.02 -0.07 -0.04 1.46 1.52 1oh1A8 LYS 56 HG3 -0.05 0.01 0.03 -0.04 1.46 1.41 1oh1A8 LYS 56 HD2 -0.60 -0.05 -0.08 -0.04 1.69 0.92 1oh1A8 LYS 56 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 1oh1A8 LYS 56 HE2 -0.43 0.01 -0.03 -0.04 2.99 2.50 1oh1A8 LYS 56 HE3 -0.65 -0.03 -0.05 -0.04 2.99 2.22 1oh1A8 TYR 57 H -0.25 0.26 0.10 -0.55 8.29 7.85 1oh1A8 TYR 57 HD2 -0.02 0.13 -0.35 -0.04 7.15 6.86 1oh1A8 TYR 57 HE2 -0.03 0.00 -0.16 -0.04 6.85 6.62 1oh1A8 TYR 57 HA -0.01 0.07 0.25 -0.75 4.56 4.12 1oh1A8 TYR 57 HB2 -0.02 0.08 0.14 -0.04 3.06 3.22 1oh1A8 TYR 57 HB3 -0.02 0.19 0.14 -0.04 2.98 3.26 1oh1A8 ILE 58 H 0.07 0.18 0.09 -0.55 8.25 8.03 1oh1A8 ILE 58 HA -0.09 0.05 0.87 -0.75 4.18 4.26 1oh1A8 ILE 58 HB -0.09 0.08 0.01 -0.04 1.89 1.85 1oh1A8 ILE 58 HG12 -0.03 -0.05 -0.02 -0.04 1.49 1.35 1oh1A8 ILE 58 HG13 0.02 -0.00 0.05 -0.04 1.21 1.23 1oh1A8 ILE 58 HG23 -0.07 0.02 -0.05 -0.04 0.93 0.78 1oh1A8 ILE 58 HD13 -0.02 -0.03 -0.28 -0.04 0.88 0.51 1oh1A8 ASN 59 H -0.07 0.82 -0.01 -0.55 8.53 8.72 1oh1A8 ASN 59 HD21 0.37 0.03 -0.18 -0.04 7.03 7.22 1oh1A8 ASN 59 HD22 0.14 0.01 -0.08 -0.04 7.74 7.77 1oh1A8 ASN 59 HA 0.08 0.21 0.90 -0.75 4.76 5.19 1oh1A8 ASN 59 HB2 0.03 -0.08 0.02 -0.04 2.88 2.81 1oh1A8 ASN 59 HB3 0.09 0.00 0.00 -0.04 2.79 2.85 1oh1A8 THR 60 H 0.02 0.30 -0.01 -0.55 8.28 8.05 1oh1A8 THR 60 HA -0.02 -0.00 0.40 -0.75 4.39 4.01 1oh1A8 THR 60 HB 0.01 0.09 0.16 -0.04 4.32 4.54 1oh1A8 THR 60 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.19 1oh1A8 GLU 61 H 0.07 0.27 -0.95 -0.55 8.60 7.45 1oh1A8 GLU 61 HA 0.10 0.12 0.22 -0.75 4.29 3.98 1oh1A8 GLU 61 HB2 0.13 -0.04 -0.08 -0.04 2.09 2.06 1oh1A8 GLU 61 HB3 0.31 -0.08 -0.02 -0.04 1.99 2.16 1oh1A8 GLU 61 HG2 0.12 0.04 -0.18 -0.04 2.34 2.28 1oh1A8 GLU 61 HG3 0.08 0.03 -0.06 -0.04 2.34 2.35 1oh1A8 HIS 62 H 0.40 0.06 0.00 -0.55 8.41 8.34 1oh1A8 HIS 62 HA 0.07 0.09 0.06 -0.75 4.63 4.10 1oh1A8 HIS 62 HB2 0.13 0.14 -0.11 -0.04 3.26 3.39 1oh1A8 HIS 62 HB3 0.40 0.00 0.01 -0.04 3.20 3.57 1oh1A8 HIS 62 HD2 0.17 0.00 0.05 -0.04 6.97 7.15 1oh1A8 HIS 62 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 1oh1A8 LYS 63 H -0.05 0.08 0.02 -0.55 8.42 7.91 1oh1A8 LYS 63 HA -0.31 -0.07 0.39 -0.75 4.32 3.58 1oh1A8 LYS 63 HB2 -0.00 0.24 0.25 -0.04 1.87 2.31 1oh1A8 LYS 63 HB3 -0.16 -0.08 0.12 -0.04 1.79 1.63 1oh1A8 LYS 63 HG2 -0.25 0.04 -0.00 -0.04 1.46 1.20 1oh1A8 LYS 63 HG3 -0.23 0.06 0.16 -0.04 1.46 1.40 1oh1A8 LYS 63 HD2 -0.04 -0.15 0.08 -0.04 1.69 1.54 1oh1A8 LYS 63 HD3 -0.20 -0.11 0.10 -0.04 1.68 1.43 1oh1A8 LYS 63 HE2 -0.15 0.10 0.01 -0.04 2.99 2.92 1oh1A8 LYS 63 HE3 -0.11 0.06 0.06 -0.04 2.99 2.96 1oh1A8 GLN 64 H -0.32 0.34 0.27 -0.55 8.47 8.21 1oh1A8 GLN 64 HE21 0.12 0.03 -0.15 -0.04 6.97 6.92 1oh1A8 GLN 64 HE22 0.10 -0.05 -0.16 -0.04 7.69 7.53 1oh1A8 GLN 64 HA -0.29 0.17 0.64 -0.75 4.36 4.13 1oh1A8 GLN 64 HB2 -0.06 0.00 -0.06 -0.04 2.15 1.99 1oh1A8 GLN 64 HB3 -0.00 -0.09 0.15 -0.04 2.02 2.04 1oh1A8 GLN 64 HG2 0.00 0.01 -0.03 -0.04 2.40 2.35 1oh1A8 GLN 64 HG3 0.07 0.27 0.04 -0.04 2.39 2.73 1oh1A8 LEU 65 H -0.01 0.47 0.30 -0.55 8.37 8.58 1oh1A8 LEU 65 HA -0.15 -0.00 0.79 -0.75 4.35 4.23 1oh1A8 LEU 65 HB2 -0.26 0.03 -0.02 -0.04 1.64 1.34 1oh1A8 LEU 65 HB3 0.06 0.02 0.07 -0.04 1.64 1.74 1oh1A8 LEU 65 HG -0.09 0.04 -0.28 -0.04 1.64 1.27 1oh1A8 LEU 65 HD13 -0.08 -0.00 0.08 -0.04 0.93 0.89 1oh1A8 LEU 65 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 1oh1A8 THR 66 H -0.23 0.49 0.39 -0.55 8.28 8.37 1oh1A8 THR 66 HA -0.19 0.46 0.97 -0.75 4.39 4.87 1oh1A8 THR 66 HB -0.81 0.15 0.11 -0.04 4.32 3.73 1oh1A8 THR 66 HG23 -0.93 -0.11 -0.09 -0.04 1.22 0.05 1oh1A8 LEU 67 H -0.12 0.71 0.35 -0.55 8.37 8.76 1oh1A8 LEU 67 HA 0.08 0.12 0.83 -0.75 4.35 4.63 1oh1A8 LEU 67 HB2 -0.31 0.02 -0.07 -0.04 1.64 1.24 1oh1A8 LEU 67 HB3 0.04 -0.00 -0.23 -0.04 1.64 1.40 1oh1A8 LEU 67 HG -0.03 0.16 -0.30 -0.04 1.64 1.43 1oh1A8 LEU 67 HD13 -0.10 0.00 -0.21 -0.04 0.93 0.59 1oh1A8 LEU 67 HD23 0.10 -0.05 -0.33 -0.04 0.89 0.57 1oh1A8 TYR 68 H 0.26 0.67 0.33 -0.55 8.29 9.00 1oh1A8 TYR 68 HD2 0.04 -0.09 -0.09 -0.04 7.15 6.97 1oh1A8 TYR 68 HE2 0.04 0.02 -0.16 -0.04 6.85 6.70 1oh1A8 TYR 68 HA 0.19 0.50 1.14 -0.75 4.56 5.63 1oh1A8 TYR 68 HB2 0.10 -0.06 -0.35 -0.04 3.06 2.71 1oh1A8 TYR 68 HB3 0.07 -0.03 -0.25 -0.04 2.98 2.72 1oh1A8 ASN 69 H 0.34 0.57 0.28 -0.55 8.53 9.18 1oh1A8 ASN 69 HD21 -0.97 -0.01 -0.02 -0.04 7.03 5.98 1oh1A8 ASN 69 HD22 -0.33 0.04 -0.03 -0.04 7.74 7.38 1oh1A8 ASN 69 HA -0.10 0.28 1.00 -0.75 4.76 5.19 1oh1A8 ASN 69 HB2 -0.16 0.09 0.17 -0.04 2.88 2.94 1oh1A8 ASN 69 HB3 0.03 -0.11 0.25 -0.04 2.79 2.92 1oh1A8 LYS 70 H -0.09 0.44 0.21 -0.55 8.42 8.42 1oh1A8 LYS 70 HA 0.01 0.02 0.53 -0.75 4.32 4.12 1oh1A8 LYS 70 HB2 -0.08 0.11 0.09 -0.04 1.87 1.94 1oh1A8 LYS 70 HB3 -0.03 0.03 0.15 -0.04 1.79 1.90 1oh1A8 LYS 70 HG2 -0.29 -0.03 -0.06 -0.04 1.46 1.03 1oh1A8 LYS 70 HG3 -0.13 0.03 -0.00 -0.04 1.46 1.31 1oh1A8 LYS 70 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 1oh1A8 LYS 70 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1oh1A8 LYS 70 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.01 1oh1A8 LYS 70 HE3 0.16 -0.05 -0.15 -0.04 2.99 2.92 1oh1A8 ASN 71 H -0.06 0.06 -0.64 -0.55 8.53 7.35 1oh1A8 ASN 71 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.93 1oh1A8 ASN 71 HD22 -0.04 0.01 0.04 -0.04 7.74 7.71 1oh1A8 ASN 71 HA -0.02 0.19 0.69 -0.75 4.76 4.86 1oh1A8 ASN 71 HB2 -0.05 0.01 -0.22 -0.04 2.88 2.57 1oh1A8 ASN 71 HB3 -0.08 -0.00 0.03 -0.04 2.79 2.69 1oh1A8 ASN 72 H 0.00 0.10 -0.21 -0.55 8.53 7.88 1oh1A8 ASN 72 HD21 -0.06 0.02 -0.23 -0.04 7.03 6.72 1oh1A8 ASN 72 HD22 -0.05 0.01 0.05 -0.04 7.74 7.72 1oh1A8 ASN 72 HA -0.00 0.19 0.43 -0.75 4.76 4.62 1oh1A8 ASN 72 HB2 0.00 -0.06 0.10 -0.04 2.88 2.88 1oh1A8 ASN 72 HB3 0.03 -0.09 0.18 -0.04 2.79 2.87 1oh1A8 SER 73 H 0.05 0.12 0.04 -0.55 8.46 8.13 1oh1A8 SER 73 HA 0.04 0.09 0.37 -0.75 4.49 4.23 1oh1A8 SER 73 HB2 0.03 0.22 0.05 -0.04 3.95 4.21 1oh1A8 SER 73 HB3 0.04 -0.03 0.09 -0.04 3.93 3.98 1oh1A8 SER 74 H 0.09 0.21 0.09 -0.55 8.46 8.31 1oh1A8 SER 74 HA 0.20 0.07 0.23 -0.75 4.49 4.24 1oh1A8 SER 74 HB2 0.07 -0.03 0.20 -0.04 3.95 4.14 1oh1A8 SER 74 HB3 0.08 0.12 -0.02 -0.04 3.93 4.07 1oh1A8 ILE 75 H 0.16 0.13 -0.03 -0.55 8.25 7.97 1oh1A8 ILE 75 HA 0.11 0.35 0.53 -0.75 4.18 4.41 1oh1A8 ILE 75 HB 0.10 0.09 -0.00 -0.04 1.89 2.03 1oh1A8 ILE 75 HG12 0.18 -0.04 -0.08 -0.04 1.49 1.51 1oh1A8 ILE 75 HG13 0.11 0.08 -0.02 -0.04 1.21 1.34 1oh1A8 ILE 75 HG23 0.13 -0.06 0.18 -0.04 0.93 1.14 1oh1A8 ILE 75 HD13 0.11 0.02 0.00 -0.04 0.88 0.97 1oh1A8 VAL 76 H 0.09 0.69 0.45 -0.55 8.24 8.92 1oh1A8 VAL 76 HA 0.18 0.22 0.83 -0.75 4.13 4.61 1oh1A8 VAL 76 HB 0.03 -0.07 -0.11 -0.04 2.12 1.93 1oh1A8 VAL 76 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.88 1oh1A8 VAL 76 HG23 -0.02 -0.03 -0.28 -0.04 0.95 0.58 1oh1A8 ILE 77 H 0.03 0.82 0.41 -0.55 8.25 8.96 1oh1A8 ILE 77 HA 0.01 0.35 1.16 -0.75 4.18 4.94 1oh1A8 ILE 77 HB -0.07 -0.01 -0.00 -0.04 1.89 1.77 1oh1A8 ILE 77 HG12 -0.08 0.08 0.15 -0.04 1.49 1.60 1oh1A8 ILE 77 HG13 -0.20 -0.15 0.20 -0.04 1.21 1.01 1oh1A8 ILE 77 HG23 0.09 0.00 -0.09 -0.04 0.93 0.89 1oh1A8 ILE 77 HD13 -0.26 -0.01 -0.05 -0.04 0.88 0.52 1oh1A8 GLU 78 H -0.02 0.48 0.20 -0.55 8.60 8.72 1oh1A8 GLU 78 HA -0.09 0.31 1.11 -0.75 4.29 4.87 1oh1A8 GLU 78 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 1oh1A8 GLU 78 HB3 -0.03 -0.04 -0.05 -0.04 1.99 1.83 1oh1A8 GLU 78 HG2 0.07 0.01 -0.07 -0.04 2.34 2.32 1oh1A8 GLU 78 HG3 0.03 -0.04 0.13 -0.04 2.34 2.41 1oh1A8 ILE 79 H -0.09 0.50 0.32 -0.55 8.25 8.44 1oh1A8 ILE 79 HA -0.01 0.32 0.86 -0.75 4.18 4.60 1oh1A8 ILE 79 HB -0.19 0.14 0.19 -0.04 1.89 1.99 1oh1A8 ILE 79 HG12 -0.32 -0.02 0.01 -0.04 1.49 1.11 1oh1A8 ILE 79 HG13 -0.30 -0.06 -0.15 -0.04 1.21 0.65 1oh1A8 ILE 79 HG23 -0.19 -0.05 -0.07 -0.04 0.93 0.59 1oh1A8 ILE 79 HD13 -0.62 0.01 -0.11 -0.04 0.88 0.11 1oh1A8 PHE 80 H 0.07 0.52 0.32 -0.55 8.34 8.69 1oh1A8 PHE 80 HD2 0.07 -0.07 -0.49 -0.04 7.28 6.75 1oh1A8 PHE 80 HE2 0.24 -0.11 -0.23 -0.04 7.38 7.23 1oh1A8 PHE 80 HZ 0.27 0.11 -0.24 -0.04 7.32 7.41 1oh1A8 PHE 80 HA 0.12 0.10 0.88 -0.75 4.62 4.97 1oh1A8 PHE 80 HB2 0.03 -0.05 -0.04 -0.04 3.15 3.05 1oh1A8 PHE 80 HB3 0.00 -0.06 0.03 -0.04 3.06 2.99 1oh1A8 ILE 81 H -0.11 0.26 0.04 -0.55 8.25 7.89 1oh1A8 ILE 81 HA -0.15 0.22 0.74 -0.75 4.18 4.24 1oh1A8 ILE 81 HB -0.90 -0.09 0.14 -0.04 1.89 1.00 1oh1A8 ILE 81 HG12 -0.57 0.06 -0.11 -0.04 1.49 0.83 1oh1A8 ILE 81 HG13 -0.55 0.06 -0.33 -0.04 1.21 0.35 1oh1A8 ILE 81 HG23 -0.11 0.05 -0.14 -0.04 0.93 0.69 1oh1A8 ILE 81 HD13 -1.08 -0.04 -0.16 -0.04 0.88 -0.44 1oh1A8 PRO 82 HA 0.70 0.14 0.73 -0.51 4.44 5.51 1oh1A8 PRO 82 HB2 0.21 0.00 0.12 -0.04 2.28 2.57 1oh1A8 PRO 82 HB3 0.20 0.00 0.01 -0.04 2.02 2.19 1oh1A8 PRO 82 HG2 0.08 0.12 0.17 -0.04 2.03 2.35 1oh1A8 PRO 82 HG3 -0.04 -0.03 -0.08 -0.04 2.03 1.84 1oh1A8 PRO 82 HD2 0.02 0.49 0.33 -0.04 3.68 4.48 1oh1A8 PRO 82 HD3 0.28 0.14 -0.18 -0.04 3.65 3.85 1oh1A8 ASN 83 H 0.17 0.38 0.23 -0.55 8.53 8.76 1oh1A8 ASN 83 HD21 0.10 0.01 0.06 -0.04 7.03 7.15 1oh1A8 ASN 83 HD22 0.04 0.04 0.08 -0.04 7.74 7.86 1oh1A8 ASN 83 HA 0.16 0.09 0.42 -0.75 4.76 4.68 1oh1A8 ASN 83 HB2 0.13 0.19 -0.22 -0.04 2.88 2.94 1oh1A8 ASN 83 HB3 0.14 -0.01 0.04 -0.04 2.79 2.92 1oh1A8 ASP 84 H 0.08 0.17 0.16 -0.55 8.40 8.26 1oh1A8 ASP 84 HA 0.06 0.03 0.33 -0.75 4.63 4.29 1oh1A8 ASP 84 HB2 0.06 0.01 -0.24 -0.04 2.71 2.50 1oh1A8 ASP 84 HB3 0.04 0.06 0.21 -0.04 2.70 2.97 1oh1A8 ASN 85 H 0.10 -0.02 -0.23 -0.55 8.53 7.84 1oh1A8 ASN 85 HD21 0.07 0.08 0.06 -0.04 7.03 7.20 1oh1A8 ASN 85 HD22 0.08 -0.09 0.02 -0.04 7.74 7.71 1oh1A8 ASN 85 HA 0.23 -0.08 0.34 -0.75 4.76 4.49 1oh1A8 ASN 85 HB2 0.05 0.15 0.15 -0.04 2.88 3.19 1oh1A8 ASN 85 HB3 0.04 0.14 0.19 -0.04 2.79 3.12 1oh1A8 LYS 86 H 0.17 0.30 0.01 -0.55 8.42 8.35 1oh1A8 LYS 86 HA 0.01 0.05 0.50 -0.75 4.32 4.13 1oh1A8 LYS 86 HB2 0.01 -0.01 0.00 -0.04 1.87 1.83 1oh1A8 LYS 86 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 1oh1A8 LYS 86 HG2 0.01 0.15 0.10 -0.04 1.46 1.68 1oh1A8 LYS 86 HG3 0.02 0.12 -0.38 -0.04 1.46 1.18 1oh1A8 LYS 86 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.52 1oh1A8 LYS 86 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1oh1A8 LYS 86 HE2 -0.00 0.06 0.02 -0.04 2.99 3.02 1oh1A8 LYS 86 HE3 0.00 0.03 -0.00 -0.04 2.99 2.97 1oh1A8 ILE 87 H -0.08 0.23 0.01 -0.55 8.25 7.86 1oh1A8 ILE 87 HA -0.11 0.21 0.41 -0.75 4.18 3.94 1oh1A8 ILE 87 HB -0.25 -0.00 0.09 -0.04 1.89 1.68 1oh1A8 ILE 87 HG12 -0.57 -0.01 0.27 -0.04 1.49 1.14 1oh1A8 ILE 87 HG13 -0.98 0.13 -0.06 -0.04 1.21 0.26 1oh1A8 ILE 87 HG23 -0.24 0.02 -0.15 -0.04 0.93 0.51 1oh1A8 ILE 87 HD13 -2.09 -0.02 -0.07 -0.04 0.88 -1.34 1oh1A8 LEU 88 H 0.01 0.31 0.29 -0.55 8.37 8.43 1oh1A8 LEU 88 HA -0.04 0.43 1.09 -0.75 4.35 5.08 1oh1A8 LEU 88 HB2 0.02 -0.09 0.07 -0.04 1.64 1.60 1oh1A8 LEU 88 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 1oh1A8 LEU 88 HG -0.06 0.10 -0.14 -0.04 1.64 1.49 1oh1A8 LEU 88 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 1oh1A8 LEU 88 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.72 1oh1A8 LEU 89 H -0.01 0.65 0.36 -0.55 8.37 8.83 1oh1A8 LEU 89 HA 0.03 0.17 0.99 -0.75 4.35 4.79 1oh1A8 LEU 89 HB2 0.46 0.01 -0.03 -0.04 1.64 2.03 1oh1A8 LEU 89 HB3 0.14 -0.05 0.05 -0.04 1.64 1.73 1oh1A8 LEU 89 HG 0.02 0.01 -0.04 -0.04 1.64 1.59 1oh1A8 LEU 89 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 1oh1A8 LEU 89 HD23 0.09 -0.02 -0.33 -0.04 0.89 0.59 1oh1A8 THR 90 H 0.01 0.55 0.29 -0.55 8.28 8.58 1oh1A8 THR 90 HA 0.02 0.00 0.92 -0.75 4.39 4.57 1oh1A8 THR 90 HB 0.02 -0.07 0.11 -0.04 4.32 4.34 1oh1A8 THR 90 HG23 0.03 0.02 -0.07 -0.04 1.22 1.15 1oh1A8 ILE 91 H 0.03 0.17 0.21 -0.55 8.25 8.11 1oh1A8 ILE 91 HA 0.06 0.18 0.81 -0.75 4.18 4.48 1oh1A8 ILE 91 HB 0.07 0.04 -0.05 -0.04 1.89 1.91 1oh1A8 ILE 91 HG12 0.06 -0.02 -0.15 -0.04 1.49 1.35 1oh1A8 ILE 91 HG13 0.09 0.02 -0.00 -0.04 1.21 1.27 1oh1A8 ILE 91 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 1oh1A8 ILE 91 HD13 0.08 0.01 -0.03 -0.04 0.88 0.89 1oh1A8 MET 92 H 0.06 0.63 0.35 -0.55 8.47 8.96 1oh1A8 MET 92 HA 0.03 0.12 0.66 -0.75 4.52 4.58 1oh1A8 MET 92 HB2 0.04 -0.02 0.04 -0.04 2.15 2.16 1oh1A8 MET 92 HB3 0.03 -0.01 0.02 -0.04 2.03 2.02 1oh1A8 MET 92 HG2 0.04 -0.04 -0.43 -0.04 2.63 2.16 1oh1A8 MET 92 HG3 0.06 -0.05 -0.13 -0.04 2.56 2.39 1oh1A8 MET 92 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06 1oh1A8 ASN 93 H 0.03 0.27 0.08 -0.55 8.53 8.35 1oh1A8 ASN 93 HD21 0.03 -0.00 -0.30 -0.04 7.03 6.72 1oh1A8 ASN 93 HD22 0.04 0.00 -0.24 -0.04 7.74 7.50 1oh1A8 ASN 93 HA 0.05 0.31 0.91 -0.75 4.76 5.27 1oh1A8 ASN 93 HB2 0.03 0.07 -0.11 -0.04 2.88 2.82 1oh1A8 ASN 93 HB3 0.03 -0.08 -0.11 -0.04 2.79 2.60 1oh1A8 THR 94 H 0.02 0.57 0.30 -0.55 8.28 8.62 1oh1A8 THR 94 HA -0.01 0.09 0.59 -0.75 4.39 4.31 1oh1A8 THR 94 HB 0.02 -0.07 0.07 -0.04 4.32 4.30 1oh1A8 THR 94 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.15 1oh1A8 GLU 95 H 0.03 0.05 -0.09 -0.55 8.60 8.05 1oh1A8 GLU 95 HA 0.02 0.18 0.38 -0.75 4.29 4.11 1oh1A8 GLU 95 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 1oh1A8 GLU 95 HB3 0.02 0.10 -0.01 -0.04 1.99 2.06 1oh1A8 GLU 95 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 1oh1A8 GLU 95 HG3 0.04 -0.11 -0.06 -0.04 2.34 2.16 1oh1A8 ALA 96 H 0.02 0.26 -0.17 -0.55 8.40 7.97 1oh1A8 ALA 96 HA 0.02 0.17 0.69 -0.75 4.34 4.47 1oh1A8 ALA 96 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 1oh1A8 LEU 97 H 0.03 0.24 0.15 -0.55 8.37 8.25 1oh1A8 LEU 97 HA 0.02 0.17 0.67 -0.75 4.35 4.46 1oh1A8 LEU 97 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.53 1oh1A8 LEU 97 HB3 0.02 0.03 0.04 -0.04 1.64 1.68 1oh1A8 LEU 97 HG 0.01 0.15 -0.26 -0.04 1.64 1.51 1oh1A8 LEU 97 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1oh1A8 LEU 97 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 1oh1A8 GLY 98 H 0.02 0.23 0.01 -0.55 8.43 8.14 1oh1A8 GLY 98 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 1oh1A8 GLY 98 HA3 0.03 0.12 0.69 -0.51 4.01 4.34 1oh1A8 THR 99 H 0.03 0.17 -0.03 -0.55 8.28 7.90 1oh1A8 THR 99 HA 0.03 -0.03 0.26 -0.75 4.39 3.90 1oh1A8 THR 99 HB 0.02 0.15 0.36 -0.04 4.32 4.80 1oh1A8 THR 99 HG23 0.02 0.03 -0.00 -0.04 1.22 1.22 1oh1A8 SER 100 H 0.03 0.13 -0.19 -0.55 8.46 7.88 1oh1A8 SER 100 HA 0.01 0.10 0.38 -0.75 4.49 4.23 1oh1A8 SER 100 HB2 0.01 0.11 -0.11 -0.04 3.95 3.92 1oh1A8 SER 100 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 1oh1A8 PRO 101 HA 0.02 0.21 0.74 -0.51 4.44 4.90 1oh1A8 PRO 101 HB2 0.01 0.21 0.46 -0.04 2.28 2.92 1oh1A8 PRO 101 HB3 0.03 -0.20 0.27 -0.04 2.02 2.08 1oh1A8 PRO 101 HG2 0.00 0.03 0.24 -0.04 2.03 2.26 1oh1A8 PRO 101 HG3 0.02 0.08 0.19 -0.04 2.03 2.28 1oh1A8 PRO 101 HD2 0.01 0.17 0.09 -0.04 3.68 3.90 1oh1A8 PRO 101 HD3 0.02 0.08 -0.08 -0.04 3.65 3.63 1oh1A8 ARG 102 H -0.02 0.15 0.28 -0.55 8.46 8.32 1oh1A8 ARG 102 HA -0.05 0.00 0.29 -0.75 4.34 3.83 1oh1A8 ARG 102 HB2 -0.03 0.10 -0.30 -0.04 1.90 1.63 1oh1A8 ARG 102 HB3 -0.04 0.00 0.14 -0.04 1.80 1.86 1oh1A8 ARG 102 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.61 1oh1A8 ARG 102 HG3 -0.02 0.03 -0.04 -0.04 1.67 1.61 1oh1A8 ARG 102 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 1oh1A8 ARG 102 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1oh1A8 MET 103 H -0.10 0.27 0.02 -0.55 8.47 8.12 1oh1A8 MET 103 HA -0.28 0.12 0.43 -0.75 4.52 4.04 1oh1A8 MET 103 HB2 -0.13 0.13 -0.12 -0.04 2.15 1.98 1oh1A8 MET 103 HB3 -0.38 -0.13 0.06 -0.04 2.03 1.53 1oh1A8 MET 103 HG2 -0.22 -0.02 -0.08 -0.04 2.63 2.27 1oh1A8 MET 103 HG3 -1.02 -0.04 -0.13 -0.04 2.56 1.32 1oh1A8 MET 103 HE3 -0.03 0.04 -0.07 -0.04 2.10 2.01 1oh1A8 THR 104 H -0.32 0.24 0.22 -0.55 8.28 7.86 1oh1A8 THR 104 HA -0.23 0.46 1.09 -0.75 4.39 4.95 1oh1A8 THR 104 HB -0.10 -0.01 0.04 -0.04 4.32 4.21 1oh1A8 THR 104 HG23 -0.10 0.00 -0.11 -0.04 1.22 0.98 1oh1A8 PHE 105 H -0.06 0.42 -0.01 -0.55 8.34 8.15 1oh1A8 PHE 105 HD2 -0.11 0.01 -0.16 -0.04 7.28 6.97 1oh1A8 PHE 105 HE2 -0.07 -0.03 -0.18 -0.04 7.38 7.06 1oh1A8 PHE 105 HZ -0.05 0.02 -0.09 -0.04 7.32 7.16 1oh1A8 PHE 105 HA -0.03 0.09 0.36 -0.75 4.62 4.28 1oh1A8 PHE 105 HB2 -0.37 -0.00 0.06 -0.04 3.15 2.80 1oh1A8 PHE 105 HB3 -0.04 -0.00 -0.04 -0.04 3.06 2.94 1oh1A8 ILE 106 H 0.03 0.29 0.17 -0.55 8.25 8.19 1oh1A8 ILE 106 HA 0.09 0.03 0.36 -0.75 4.18 3.90 1oh1A8 ILE 106 HB 0.04 0.41 0.08 -0.04 1.89 2.37 1oh1A8 ILE 106 HG12 -0.00 -0.01 0.08 -0.04 1.49 1.52 1oh1A8 ILE 106 HG13 0.01 -0.18 -0.30 -0.04 1.21 0.69 1oh1A8 ILE 106 HG23 -0.01 -0.03 0.00 -0.04 0.93 0.85 1oh1A8 ILE 106 HD13 0.01 0.03 0.07 -0.04 0.88 0.95 1oh1A8 LYS 107 H 0.29 0.05 -0.23 -0.55 8.42 7.97 1oh1A8 LYS 107 HA 0.01 -0.05 0.58 -0.75 4.32 4.11 1oh1A8 LYS 107 HB2 0.06 0.05 0.10 -0.04 1.87 2.04 1oh1A8 LYS 107 HB3 -0.10 -0.03 0.23 -0.04 1.79 1.85 1oh1A8 LYS 107 HG2 -0.43 0.03 0.04 -0.04 1.46 1.06 1oh1A8 LYS 107 HG3 -0.92 0.01 -0.03 -0.04 1.46 0.47 1oh1A8 LYS 107 HD2 -0.28 -0.26 0.14 -0.04 1.69 1.26 1oh1A8 LYS 107 HD3 -1.22 0.13 0.05 -0.04 1.68 0.60 1oh1A8 LYS 107 HE2 -0.36 0.04 -0.01 -0.04 2.99 2.62 1oh1A8 LYS 107 HE3 -0.23 -0.07 -0.07 -0.04 2.99 2.58 1oh1A8 HIS 108 H -0.16 0.36 0.04 -0.55 8.41 8.11 1oh1A8 HIS 108 HA -0.09 -0.10 0.37 -0.75 4.63 4.05 1oh1A8 HIS 108 HB2 -0.01 0.18 0.29 -0.04 3.26 3.69 1oh1A8 HIS 108 HB3 -0.02 -0.04 0.07 -0.04 3.20 3.17 1oh1A8 HIS 108 HD2 -0.02 0.07 -0.05 -0.04 6.97 6.93 1oh1A8 HIS 108 HE1 -0.04 0.01 -0.16 -0.04 7.75 7.52 1oh1A8 LYS 109 H -0.02 0.06 0.06 -0.55 8.42 7.96 1oh1A8 LYS 109 HD2 -0.00 -0.05 0.06 -0.04 1.69 1.66 1oh1A8 LYS 109 HD3 0.04 0.03 0.04 -0.04 1.68 1.75 1oh1A8 LYS 109 HE2 0.07 0.04 0.03 -0.04 2.99 3.09 1oh1A8 LYS 109 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99