============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 -6.521 41.130 42.264 -99.200 -91.000 TRP 23 1.040 2.717 41.352 48.322 -99.200 -91.000 TRP6 23 1.020 2.688 39.232 47.261 -99.200 -91.000 TYR 37 0.840 -16.851 23.200 48.699 -99.200 -91.000 TYR 83 0.840 -3.206 30.634 -5.074 -99.200 -91.000 TYR 94 0.840 8.605 28.155 -21.416 -99.200 -91.000 TRP 101 1.040 4.707 27.444 -16.369 -99.200 -91.000 TRP6 101 1.020 3.094 29.010 -17.110 -99.200 -91.000 PHE 107 1.000 0.772 24.031 -28.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ox3A1 ASP 2 HA 0.00 -0.09 0.19 -0.75 4.63 3.98 1ox3A1 ASP 2 HB2 0.00 -0.02 0.03 -0.04 2.71 2.68 1ox3A1 ASP 2 HB3 0.00 -0.02 -0.05 -0.04 2.70 2.59 1ox3A1 ILE 3 H 0.00 0.09 0.07 -0.55 8.25 7.86 1ox3A1 ILE 3 HA 0.00 0.15 0.77 -0.75 4.18 4.35 1ox3A1 ILE 3 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 1ox3A1 ILE 3 HG12 0.00 0.04 -0.04 -0.04 1.49 1.44 1ox3A1 ILE 3 HG13 0.00 -0.01 -0.12 -0.04 1.21 1.04 1ox3A1 ILE 3 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.67 1ox3A1 ILE 3 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 1ox3A1 VAL 4 H 0.00 0.20 0.14 -0.55 8.24 8.03 1ox3A1 VAL 4 HA -0.00 0.14 0.90 -0.75 4.13 4.41 1ox3A1 VAL 4 HB -0.00 -0.02 0.14 -0.04 2.12 2.19 1ox3A1 VAL 4 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1ox3A1 VAL 4 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.81 1ox3A1 LEU 5 H -0.00 0.17 0.13 -0.55 8.37 8.13 1ox3A1 LEU 5 HA 0.00 0.15 0.83 -0.75 4.35 4.58 1ox3A1 LEU 5 HB2 0.00 0.00 -0.00 -0.04 1.64 1.60 1ox3A1 LEU 5 HB3 0.00 0.03 0.08 -0.04 1.64 1.71 1ox3A1 LEU 5 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 1ox3A1 LEU 5 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1ox3A1 LEU 5 HD23 0.00 0.02 -0.09 -0.04 0.89 0.77 1ox3A1 ASN 6 H 0.00 0.09 0.13 -0.55 8.53 8.21 1ox3A1 ASN 6 HA -0.01 0.09 0.63 -0.75 4.76 4.72 1ox3A1 ASN 6 HB2 0.00 -0.03 0.08 -0.04 2.88 2.89 1ox3A1 ASN 6 HB3 -0.01 0.12 0.06 -0.04 2.79 2.92 1ox3A1 ASN 6 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 1ox3A1 ASN 6 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1ox3A1 ASP 7 H -0.01 0.11 0.13 -0.55 8.40 8.08 1ox3A1 ASP 7 HA -0.00 0.06 0.53 -0.75 4.63 4.46 1ox3A1 ASP 7 HB2 -0.03 0.04 -0.03 -0.04 2.71 2.65 1ox3A1 ASP 7 HB3 -0.02 0.04 0.00 -0.04 2.70 2.69 1ox3A1 LEU 8 H -0.00 0.07 0.10 -0.55 8.37 8.00 1ox3A1 LEU 8 HA 0.01 0.10 0.50 -0.75 4.35 4.21 1ox3A1 LEU 8 HB2 0.02 -0.02 0.09 -0.04 1.64 1.69 1ox3A1 LEU 8 HB3 0.04 0.02 0.07 -0.04 1.64 1.73 1ox3A1 LEU 8 HG 0.02 -0.02 0.07 -0.04 1.64 1.67 1ox3A1 LEU 8 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 1ox3A1 LEU 8 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 1ox3A1 PRO 9 HA -0.18 0.22 0.57 -0.51 4.44 4.54 1ox3A1 PRO 9 HB2 -0.37 -0.02 0.02 -0.04 2.28 1.87 1ox3A1 PRO 9 HB3 -0.10 0.06 0.11 -0.04 2.02 2.05 1ox3A1 PRO 9 HG2 0.27 -0.03 -0.02 -0.04 2.03 2.21 1ox3A1 PRO 9 HG3 0.10 0.05 -0.04 -0.04 2.03 2.11 1ox3A1 PRO 9 HD2 0.05 0.01 0.25 -0.04 3.68 3.96 1ox3A1 PRO 9 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 1ox3A1 PHE 10 H 0.11 0.12 -0.09 -0.55 8.34 7.92 1ox3A1 PHE 10 HA -0.05 0.41 1.07 -0.75 4.62 5.30 1ox3A1 PHE 10 HB2 -0.06 0.01 0.02 -0.04 3.15 3.07 1ox3A1 PHE 10 HB3 -0.11 -0.04 -0.10 -0.04 3.06 2.77 1ox3A1 PHE 10 HD2 -0.08 0.01 -0.17 -0.04 7.28 7.00 1ox3A1 PHE 10 HE2 -0.05 -0.00 -0.06 -0.04 7.38 7.22 1ox3A1 PHE 10 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 1ox3A1 VAL 11 H 0.04 0.60 0.36 -0.55 8.24 8.69 1ox3A1 VAL 11 HA 0.07 0.16 0.88 -0.75 4.13 4.49 1ox3A1 VAL 11 HB 0.04 -0.02 -0.11 -0.04 2.12 1.99 1ox3A1 VAL 11 HG13 0.01 0.01 -0.27 -0.04 0.97 0.67 1ox3A1 VAL 11 HG23 0.00 0.05 -0.24 -0.04 0.95 0.73 1ox3A1 ASP 12 H 0.10 0.20 0.04 -0.55 8.40 8.20 1ox3A1 ASP 12 HA 0.18 0.12 0.78 -0.75 4.63 4.96 1ox3A1 ASP 12 HB2 0.35 -0.02 0.06 -0.04 2.71 3.07 1ox3A1 ASP 12 HB3 0.20 0.01 0.21 -0.04 2.70 3.08 1ox3A1 GLY 13 H 0.07 0.46 -0.23 -0.55 8.43 8.19 1ox3A1 GLY 13 HA2 0.07 0.03 0.26 -0.51 4.01 3.87 1ox3A1 GLY 13 HA3 0.06 0.11 0.40 -0.51 4.01 4.07 1ox3A1 PRO 14 HA 0.02 0.08 0.44 -0.51 4.44 4.46 1ox3A1 PRO 14 HB2 0.01 0.00 0.05 -0.04 2.28 2.31 1ox3A1 PRO 14 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1ox3A1 PRO 14 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 1ox3A1 PRO 14 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1ox3A1 PRO 14 HD2 0.03 0.11 0.15 -0.04 3.68 3.93 1ox3A1 PRO 14 HD3 0.04 0.09 0.18 -0.04 3.65 3.92 1ox3A1 PRO 15 HA -0.01 0.08 0.55 -0.51 4.44 4.55 1ox3A1 PRO 15 HB2 -0.04 0.26 -0.21 -0.04 2.28 2.25 1ox3A1 PRO 15 HB3 -0.04 -0.05 -0.34 -0.04 2.02 1.55 1ox3A1 PRO 15 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1ox3A1 PRO 15 HG3 -0.02 -0.06 0.03 -0.04 2.03 1.94 1ox3A1 PRO 15 HD2 0.00 0.02 0.21 -0.04 3.68 3.88 1ox3A1 PRO 15 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 1ox3A1 ALA 16 H -0.02 0.10 0.06 -0.55 8.40 8.00 1ox3A1 ALA 16 HA -0.01 0.17 0.75 -0.75 4.34 4.49 1ox3A1 ALA 16 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 1ox3A1 GLU 17 H -0.02 0.09 0.11 -0.55 8.60 8.24 1ox3A1 GLU 17 HA -0.03 0.00 0.42 -0.75 4.29 3.93 1ox3A1 GLU 17 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 1ox3A1 GLU 17 HB3 -0.02 -0.01 0.15 -0.04 1.99 2.06 1ox3A1 GLU 17 HG2 -0.02 0.03 -0.25 -0.04 2.34 2.05 1ox3A1 GLU 17 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.24 1ox3A1 GLY 18 H -0.04 0.10 0.19 -0.55 8.43 8.13 1ox3A1 GLY 18 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.75 1ox3A1 GLY 18 HA3 -0.05 0.06 0.42 -0.51 4.01 3.93 1ox3A1 GLN 19 H -0.07 0.41 -0.19 -0.55 8.47 8.08 1ox3A1 GLN 19 HA -0.19 0.28 1.01 -0.75 4.36 4.71 1ox3A1 GLN 19 HB2 -0.07 -0.11 -0.02 -0.04 2.15 1.91 1ox3A1 GLN 19 HB3 -0.10 -0.00 -0.07 -0.04 2.02 1.80 1ox3A1 GLN 19 HG2 -0.08 0.33 -0.13 -0.04 2.40 2.48 1ox3A1 GLN 19 HG3 -0.06 0.06 -0.34 -0.04 2.39 2.01 1ox3A1 GLN 19 HE21 -0.01 -0.11 -0.06 -0.04 6.97 6.75 1ox3A1 GLN 19 HE22 -0.03 0.36 -0.03 -0.04 7.69 7.95 1ox3A1 SER 20 H -0.35 0.72 0.40 -0.55 8.46 8.69 1ox3A1 SER 20 HA -0.11 0.13 0.89 -0.75 4.49 4.65 1ox3A1 SER 20 HB2 -0.63 0.01 0.06 -0.04 3.95 3.35 1ox3A1 SER 20 HB3 -0.08 0.01 0.07 -0.04 3.93 3.89 1ox3A1 ARG 21 H -0.02 0.12 0.18 -0.55 8.46 8.19 1ox3A1 ARG 21 HA 0.02 0.23 0.82 -0.75 4.34 4.64 1ox3A1 ARG 21 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1ox3A1 ARG 21 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 1ox3A1 ARG 21 HG2 0.02 0.16 -0.05 -0.04 1.67 1.76 1ox3A1 ARG 21 HG3 0.04 -0.02 0.18 -0.04 1.67 1.83 1ox3A1 ARG 21 HD2 0.03 0.01 -0.10 -0.04 3.22 3.12 1ox3A1 ARG 21 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 1ox3A1 ILE 22 H -0.02 0.58 0.32 -0.55 8.25 8.57 1ox3A1 ILE 22 HA -0.10 0.02 0.45 -0.75 4.18 3.79 1ox3A1 ILE 22 HB -0.47 -0.01 0.01 -0.04 1.89 1.39 1ox3A1 ILE 22 HG12 -0.29 -0.02 -0.08 -0.04 1.49 1.06 1ox3A1 ILE 22 HG13 0.04 -0.00 -0.13 -0.04 1.21 1.07 1ox3A1 ILE 22 HG23 -1.28 -0.02 -0.26 -0.04 0.93 -0.67 1ox3A1 ILE 22 HD13 -0.13 -0.00 -0.25 -0.04 0.88 0.45 1ox3A1 SER 23 H -0.28 0.13 0.08 -0.55 8.46 7.85 1ox3A1 SER 23 HA -0.11 0.15 0.82 -0.75 4.49 4.60 1ox3A1 SER 23 HB2 -0.05 0.05 0.04 -0.04 3.95 3.95 1ox3A1 SER 23 HB3 -0.10 -0.06 0.18 -0.04 3.93 3.90 1ox3A1 TRP 24 H -0.05 0.18 0.01 -0.55 7.97 7.56 1ox3A1 TRP 24 HA -0.01 0.03 0.45 -0.75 4.62 4.34 1ox3A1 TRP 24 HB2 0.00 0.02 -0.01 -0.04 3.23 3.21 1ox3A1 TRP 24 HB3 -0.00 0.01 0.09 -0.04 3.23 3.29 1ox3A1 TRP 24 HD1 0.01 0.03 0.01 -0.04 7.22 7.22 1ox3A1 TRP 24 HE1 0.02 0.01 -0.01 -0.04 10.20 10.17 1ox3A1 TRP 24 HE3 -0.01 -0.02 0.02 -0.04 7.59 7.54 1ox3A1 TRP 24 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.39 1ox3A1 TRP 24 HZ3 -0.01 -0.01 -0.05 -0.04 7.13 7.02 1ox3A1 TRP 24 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.12 1ox3A1 ILE 25 H 0.29 0.08 0.14 -0.55 8.25 8.21 1ox3A1 ILE 25 HA 0.08 0.06 0.51 -0.75 4.18 4.08 1ox3A1 ILE 25 HB 0.10 -0.03 0.10 -0.04 1.89 2.02 1ox3A1 ILE 25 HG12 0.05 0.09 -0.02 -0.04 1.49 1.57 1ox3A1 ILE 25 HG13 0.12 -0.08 0.10 -0.04 1.21 1.31 1ox3A1 ILE 25 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.76 1ox3A1 ILE 25 HD13 0.06 0.00 0.01 -0.04 0.88 0.92 1ox3A1 LYS 26 H 0.06 0.13 0.16 -0.55 8.42 8.21 1ox3A1 LYS 26 HA 0.06 0.19 0.94 -0.75 4.32 4.75 1ox3A1 LYS 26 HB2 0.04 -0.06 0.03 -0.04 1.87 1.84 1ox3A1 LYS 26 HB3 0.04 0.09 0.02 -0.04 1.79 1.90 1ox3A1 LYS 26 HG2 0.06 -0.01 -0.05 -0.04 1.46 1.43 1ox3A1 LYS 26 HG3 0.10 0.05 -0.36 -0.04 1.46 1.21 1ox3A1 LYS 26 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 1ox3A1 LYS 26 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 1ox3A1 LYS 26 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1ox3A1 LYS 26 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.96 1ox3A1 ASN 27 H 0.03 0.14 0.15 -0.55 8.53 8.30 1ox3A1 ASN 27 HA 0.02 0.06 0.53 -0.75 4.76 4.62 1ox3A1 ASN 27 HB2 0.01 0.01 0.13 -0.04 2.88 2.99 1ox3A1 ASN 27 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 1ox3A1 ASN 27 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1ox3A1 ASN 27 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 1ox3A1 GLY 28 H 0.01 0.17 0.18 -0.55 8.43 8.24 1ox3A1 GLY 28 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 1ox3A1 GLY 28 HA3 0.01 0.15 0.60 -0.51 4.01 4.26 1ox3A1 GLU 29 H 0.02 0.25 -0.29 -0.55 8.60 8.03 1ox3A1 GLU 29 HA 0.01 0.10 0.66 -0.75 4.29 4.31 1ox3A1 GLU 29 HB2 0.02 -0.01 -0.03 -0.04 2.09 2.04 1ox3A1 GLU 29 HB3 0.02 0.17 0.08 -0.04 1.99 2.22 1ox3A1 GLU 29 HG2 0.01 0.15 -0.09 -0.04 2.34 2.38 1ox3A1 GLU 29 HG3 0.01 -0.04 0.11 -0.04 2.34 2.38 1ox3A1 GLU 30 H 0.01 0.12 0.15 -0.55 8.60 8.34 1ox3A1 GLU 30 HA 0.01 0.08 0.51 -0.75 4.29 4.14 1ox3A1 GLU 30 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 1ox3A1 GLU 30 HB3 0.01 -0.05 0.13 -0.04 1.99 2.03 1ox3A1 GLU 30 HG2 0.00 -0.02 -0.18 -0.04 2.34 2.10 1ox3A1 GLU 30 HG3 0.00 0.03 0.01 -0.04 2.34 2.35 1ox3A1 ILE 31 H 0.01 0.19 0.16 -0.55 8.25 8.06 1ox3A1 ILE 31 HA 0.01 0.05 0.63 -0.75 4.18 4.12 1ox3A1 ILE 31 HB 0.01 -0.00 0.24 -0.04 1.89 2.09 1ox3A1 ILE 31 HG12 0.01 0.08 0.11 -0.04 1.49 1.64 1ox3A1 ILE 31 HG13 0.01 -0.00 0.04 -0.04 1.21 1.22 1ox3A1 ILE 31 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1ox3A1 ILE 31 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.72 1ox3A1 LEU 32 H 0.01 0.11 0.24 -0.55 8.37 8.19 1ox3A1 LEU 32 HA 0.00 0.27 1.01 -0.75 4.35 4.88 1ox3A1 LEU 32 HB2 0.00 -0.15 0.08 -0.04 1.64 1.53 1ox3A1 LEU 32 HB3 0.00 0.13 0.07 -0.04 1.64 1.80 1ox3A1 LEU 32 HG 0.00 -0.10 -0.46 -0.04 1.64 1.04 1ox3A1 LEU 32 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1ox3A1 LEU 32 HD23 0.00 0.06 -0.07 -0.04 0.89 0.83 1ox3A1 GLY 33 H -0.00 0.17 0.10 -0.55 8.43 8.15 1ox3A1 GLY 33 HA2 -0.00 0.14 0.80 -0.51 4.01 4.44 1ox3A1 GLY 33 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1ox3A1 ALA 34 H -0.00 0.13 0.11 -0.55 8.40 8.10 1ox3A1 ALA 34 HA -0.00 0.06 0.56 -0.75 4.34 4.21 1ox3A1 ALA 34 HB3 0.00 -0.02 -0.05 -0.04 1.41 1.30 1ox3A1 ASP 35 H -0.00 0.04 0.13 -0.55 8.40 8.02 1ox3A1 ASP 35 HA -0.01 0.27 0.86 -0.75 4.63 5.00 1ox3A1 ASP 35 HB2 -0.01 -0.05 0.07 -0.04 2.71 2.68 1ox3A1 ASP 35 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 1ox3A1 THR 36 H -0.01 0.04 0.01 -0.55 8.28 7.76 1ox3A1 THR 36 HA -0.04 0.30 0.92 -0.75 4.39 4.81 1ox3A1 THR 36 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 1ox3A1 THR 36 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 1ox3A1 GLN 37 H -0.15 0.17 0.15 -0.55 8.47 8.09 1ox3A1 GLN 37 HA -0.16 0.17 0.43 -0.75 4.36 4.04 1ox3A1 GLN 37 HB2 -0.43 0.06 0.11 -0.04 2.15 1.85 1ox3A1 GLN 37 HB3 -0.25 0.01 0.11 -0.04 2.02 1.85 1ox3A1 GLN 37 HG2 -0.41 -0.10 0.08 -0.04 2.40 1.93 1ox3A1 GLN 37 HG3 -1.73 0.05 -0.19 -0.04 2.39 0.48 1ox3A1 GLN 37 HE21 -0.10 0.03 0.01 -0.04 6.97 6.86 1ox3A1 GLN 37 HE22 -0.15 -0.04 0.04 -0.04 7.69 7.50 1ox3A1 TYR 38 H -0.06 -0.11 -0.24 -0.55 8.29 7.33 1ox3A1 TYR 38 HA -0.00 0.34 0.98 -0.75 4.56 5.12 1ox3A1 TYR 38 HB2 -0.00 -0.07 0.00 -0.04 3.06 2.95 1ox3A1 TYR 38 HB3 -0.00 0.03 0.08 -0.04 2.98 3.05 1ox3A1 TYR 38 HD2 -0.00 0.06 0.01 -0.04 7.15 7.18 1ox3A1 TYR 38 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1ox3A1 GLY 39 H 0.04 -0.07 -0.14 -0.55 8.43 7.71 1ox3A1 GLY 39 HA2 0.05 0.11 0.44 -0.51 4.01 4.10 1ox3A1 GLY 39 HA3 0.03 -0.11 0.33 -0.51 4.01 3.75 1ox3A1 SER 40 H 0.01 0.09 0.15 -0.55 8.46 8.16 1ox3A1 SER 40 HA 0.01 0.27 0.88 -0.75 4.49 4.90 1ox3A1 SER 40 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 1ox3A1 SER 40 HB3 0.00 0.09 -0.04 -0.04 3.93 3.94 1ox3A1 GLU 41 H 0.00 -0.08 -0.05 -0.55 8.60 7.93 1ox3A1 GLU 41 HA -0.01 0.13 0.45 -0.75 4.29 4.10 1ox3A1 GLU 41 HB2 -0.00 0.01 0.09 -0.04 2.09 2.14 1ox3A1 GLU 41 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.03 1ox3A1 GLU 41 HG2 -0.00 0.10 -0.21 -0.04 2.34 2.19 1ox3A1 GLU 41 HG3 -0.00 0.07 -0.02 -0.04 2.34 2.35 1ox3A1 GLY 42 H -0.01 0.06 0.03 -0.55 8.43 7.97 1ox3A1 GLY 42 HA2 -0.00 -0.05 0.28 -0.51 4.01 3.73 1ox3A1 GLY 42 HA3 -0.00 0.25 0.54 -0.51 4.01 4.29 1ox3A1 SER 43 H -0.00 0.12 0.24 -0.55 8.46 8.28 1ox3A1 SER 43 HA -0.01 0.06 0.50 -0.75 4.49 4.29 1ox3A1 SER 43 HB2 0.01 0.01 0.09 -0.04 3.95 4.03 1ox3A1 SER 43 HB3 0.01 0.03 0.22 -0.04 3.93 4.15 1ox3A1 MET 44 H 0.00 0.50 -0.02 -0.55 8.47 8.40 1ox3A1 MET 44 HA 0.02 0.05 0.40 -0.75 4.52 4.23 1ox3A1 MET 44 HB2 0.01 0.08 -0.05 -0.04 2.15 2.14 1ox3A1 MET 44 HB3 0.01 0.01 -0.01 -0.04 2.03 1.99 1ox3A1 MET 44 HG2 0.02 0.01 -0.03 -0.04 2.63 2.58 1ox3A1 MET 44 HG3 0.01 -0.11 -0.11 -0.04 2.56 2.30 1ox3A1 MET 44 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 1ox3A1 ASN 45 H -0.01 0.35 -0.48 -0.55 8.53 7.85 1ox3A1 ASN 45 HA -0.01 0.13 0.81 -0.75 4.76 4.94 1ox3A1 ASN 45 HB2 -0.02 0.25 -0.12 -0.04 2.88 2.95 1ox3A1 ASN 45 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.68 1ox3A1 ASN 45 HD21 0.00 -0.16 -0.02 -0.04 7.03 6.81 1ox3A1 ASN 45 HD22 -0.00 0.45 -0.19 -0.04 7.74 7.96 1ox3A1 ARG 46 H -0.03 0.26 -0.04 -0.55 8.46 8.10 1ox3A1 ARG 46 HA -0.10 -0.00 0.30 -0.75 4.34 3.79 1ox3A1 ARG 46 HB2 -0.05 -0.03 0.12 -0.04 1.90 1.90 1ox3A1 ARG 46 HB3 -0.05 0.16 0.21 -0.04 1.80 2.08 1ox3A1 ARG 46 HG2 -0.15 0.01 -0.18 -0.04 1.67 1.31 1ox3A1 ARG 46 HG3 -0.11 -0.07 0.02 -0.04 1.67 1.47 1ox3A1 ARG 46 HD2 -0.06 -0.04 0.02 -0.04 3.22 3.10 1ox3A1 ARG 46 HD3 -0.04 -0.08 0.01 -0.04 3.22 3.07 1ox3A1 PRO 47 HA -0.35 0.04 0.52 -0.51 4.44 4.13 1ox3A1 PRO 47 HB2 -0.05 0.02 -0.03 -0.04 2.28 2.18 1ox3A1 PRO 47 HB3 -0.34 0.04 -0.01 -0.04 2.02 1.67 1ox3A1 PRO 47 HG2 0.08 0.04 0.01 -0.04 2.03 2.12 1ox3A1 PRO 47 HG3 0.17 -0.06 0.08 -0.04 2.03 2.18 1ox3A1 PRO 47 HD2 -0.01 0.21 -0.09 -0.04 3.68 3.76 1ox3A1 PRO 47 HD3 -0.04 0.20 0.14 -0.04 3.65 3.91 1ox3A1 THR 48 H -0.04 0.27 -0.27 -0.55 8.28 7.69 1ox3A1 THR 48 HA -0.03 0.02 0.47 -0.75 4.39 4.09 1ox3A1 THR 48 HB -0.02 0.17 0.12 -0.04 4.32 4.55 1ox3A1 THR 48 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1ox3A1 VAL 49 H -0.11 0.60 -0.06 -0.55 8.24 8.12 1ox3A1 VAL 49 HA -0.08 0.01 0.44 -0.75 4.13 3.75 1ox3A1 VAL 49 HB -0.16 0.13 0.11 -0.04 2.12 2.16 1ox3A1 VAL 49 HG13 -0.11 -0.03 -0.12 -0.04 0.97 0.67 1ox3A1 VAL 49 HG23 -0.06 0.08 -0.00 -0.04 0.95 0.93 1ox3A1 SER 50 H -0.32 0.47 -0.19 -0.55 8.46 7.87 1ox3A1 SER 50 HA -0.91 0.01 0.39 -0.75 4.49 3.24 1ox3A1 SER 50 HB2 -0.50 0.17 0.15 -0.04 3.95 3.73 1ox3A1 SER 50 HB3 -0.94 -0.06 -0.01 -0.04 3.93 2.89 1ox3A1 VAL 51 H -0.18 0.47 -0.13 -0.55 8.24 7.84 1ox3A1 VAL 51 HA -0.04 0.03 0.47 -0.75 4.13 3.84 1ox3A1 VAL 51 HB -0.03 0.10 0.17 -0.04 2.12 2.31 1ox3A1 VAL 51 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.91 1ox3A1 VAL 51 HG23 -0.01 0.05 0.03 -0.04 0.95 0.99 1ox3A1 LEU 52 H -0.07 0.60 -0.15 -0.55 8.37 8.20 1ox3A1 LEU 52 HA -0.01 -0.01 0.46 -0.75 4.35 4.03 1ox3A1 LEU 52 HB2 -0.03 0.02 0.13 -0.04 1.64 1.72 1ox3A1 LEU 52 HB3 -0.05 0.16 0.19 -0.04 1.64 1.89 1ox3A1 LEU 52 HG -0.01 -0.02 -0.19 -0.04 1.64 1.37 1ox3A1 LEU 52 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 1ox3A1 LEU 52 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.83 1ox3A1 ARG 53 H -0.07 0.51 -0.20 -0.55 8.46 8.15 1ox3A1 ARG 53 HA 0.03 0.00 0.47 -0.75 4.34 4.10 1ox3A1 ARG 53 HB2 0.10 0.18 0.17 -0.04 1.90 2.31 1ox3A1 ARG 53 HB3 0.20 -0.04 0.05 -0.04 1.80 1.97 1ox3A1 ARG 53 HG2 -0.06 0.22 0.07 -0.04 1.67 1.86 1ox3A1 ARG 53 HG3 0.08 -0.04 -0.00 -0.04 1.67 1.66 1ox3A1 ARG 53 HD2 0.06 -0.02 -0.00 -0.04 3.22 3.22 1ox3A1 ARG 53 HD3 0.08 -0.02 0.05 -0.04 3.22 3.29 1ox3A1 ASN 54 H 0.05 0.42 -0.21 -0.55 8.53 8.24 1ox3A1 ASN 54 HA 0.07 0.01 0.54 -0.75 4.76 4.63 1ox3A1 ASN 54 HB2 0.04 0.20 0.25 -0.04 2.88 3.34 1ox3A1 ASN 54 HB3 0.05 -0.05 0.06 -0.04 2.79 2.81 1ox3A1 ASN 54 HD21 0.12 0.50 0.14 -0.04 7.03 7.74 1ox3A1 ASN 54 HD22 0.07 -0.06 0.07 -0.04 7.74 7.77 1ox3A1 VAL 55 H 0.02 0.49 -0.09 -0.55 8.24 8.11 1ox3A1 VAL 55 HA 0.02 -0.01 0.46 -0.75 4.13 3.85 1ox3A1 VAL 55 HB 0.01 0.14 0.24 -0.04 2.12 2.47 1ox3A1 VAL 55 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1ox3A1 VAL 55 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1ox3A1 GLU 56 H 0.02 0.61 -0.11 -0.55 8.60 8.57 1ox3A1 GLU 56 HA 0.01 0.00 0.51 -0.75 4.29 4.05 1ox3A1 GLU 56 HB2 0.02 0.16 0.17 -0.04 2.09 2.40 1ox3A1 GLU 56 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1ox3A1 GLU 56 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1ox3A1 GLU 56 HG3 0.01 0.15 0.09 -0.04 2.34 2.55 1ox3A1 VAL 57 H 0.03 0.43 -0.21 -0.55 8.24 7.94 1ox3A1 VAL 57 HA 0.01 0.01 0.53 -0.75 4.13 3.93 1ox3A1 VAL 57 HB 0.03 0.12 0.23 -0.04 2.12 2.45 1ox3A1 VAL 57 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 1ox3A1 VAL 57 HG23 0.02 0.04 0.10 -0.04 0.95 1.07 1ox3A1 LEU 58 H 0.02 0.56 -0.05 -0.55 8.37 8.35 1ox3A1 LEU 58 HA 0.01 0.01 0.41 -0.75 4.35 4.04 1ox3A1 LEU 58 HB2 0.01 0.13 0.19 -0.04 1.64 1.94 1ox3A1 LEU 58 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 1ox3A1 LEU 58 HG 0.02 0.21 0.07 -0.04 1.64 1.90 1ox3A1 LEU 58 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1ox3A1 LEU 58 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 1ox3A1 ASP 59 H 0.01 0.53 -0.19 -0.55 8.40 8.20 1ox3A1 ASP 59 HA 0.01 -0.00 0.46 -0.75 4.63 4.34 1ox3A1 ASP 59 HB2 0.01 0.07 0.16 -0.04 2.71 2.90 1ox3A1 ASP 59 HB3 0.01 0.18 0.17 -0.04 2.70 3.01 1ox3A1 LYS 60 H 0.01 0.46 -0.17 -0.55 8.42 8.16 1ox3A1 LYS 60 HA 0.00 0.01 0.53 -0.75 4.32 4.11 1ox3A1 LYS 60 HB2 0.01 0.14 0.22 -0.04 1.87 2.19 1ox3A1 LYS 60 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1ox3A1 LYS 60 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1ox3A1 LYS 60 HG3 0.00 0.17 0.10 -0.04 1.46 1.70 1ox3A1 LYS 60 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 1ox3A1 LYS 60 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1ox3A1 LYS 60 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1ox3A1 LYS 60 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1ox3A1 ASN 61 H 0.01 0.58 -0.10 -0.55 8.53 8.47 1ox3A1 ASN 61 HA 0.00 -0.00 0.51 -0.75 4.76 4.51 1ox3A1 ASN 61 HB2 0.01 0.14 0.21 -0.04 2.88 3.19 1ox3A1 ASN 61 HB3 0.01 -0.05 0.05 -0.04 2.79 2.75 1ox3A1 ASN 61 HD21 0.00 0.47 0.07 -0.04 7.03 7.53 1ox3A1 ASN 61 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.65 1ox3A1 ILE 62 H 0.01 0.53 -0.18 -0.55 8.25 8.06 1ox3A1 ILE 62 HA 0.00 0.00 0.52 -0.75 4.18 3.96 1ox3A1 ILE 62 HB 0.00 0.17 0.20 -0.04 1.89 2.22 1ox3A1 ILE 62 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1ox3A1 ILE 62 HG13 0.01 0.07 0.07 -0.04 1.21 1.32 1ox3A1 ILE 62 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1ox3A1 ILE 62 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1ox3A1 GLY 63 H 0.00 0.43 -0.20 -0.55 8.43 8.12 1ox3A1 GLY 63 HA2 0.00 -0.00 0.47 -0.51 4.01 3.97 1ox3A1 GLY 63 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1ox3A1 ILE 64 H 0.00 0.46 -0.16 -0.55 8.25 8.00 1ox3A1 ILE 64 HA 0.00 0.02 0.51 -0.75 4.18 3.95 1ox3A1 ILE 64 HB 0.00 0.14 0.21 -0.04 1.89 2.20 1ox3A1 ILE 64 HG12 0.00 -0.04 0.07 -0.04 1.49 1.48 1ox3A1 ILE 64 HG13 0.00 0.14 0.12 -0.04 1.21 1.43 1ox3A1 ILE 64 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1ox3A1 ILE 64 HD13 0.00 0.01 0.06 -0.04 0.88 0.91 1ox3A1 LEU 65 H 0.00 0.51 -0.11 -0.55 8.37 8.23 1ox3A1 LEU 65 HA 0.00 0.01 0.42 -0.75 4.35 4.03 1ox3A1 LEU 65 HB2 0.00 0.11 0.17 -0.04 1.64 1.89 1ox3A1 LEU 65 HB3 0.00 -0.06 0.03 -0.04 1.64 1.58 1ox3A1 LEU 65 HG 0.00 0.22 0.09 -0.04 1.64 1.91 1ox3A1 LEU 65 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.88 1ox3A1 LEU 65 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1ox3A1 LYS 66 H 0.00 0.59 -0.17 -0.55 8.42 8.29 1ox3A1 LYS 66 HA 0.00 -0.01 0.43 -0.75 4.32 3.99 1ox3A1 LYS 66 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 1ox3A1 LYS 66 HB3 0.00 0.11 0.17 -0.04 1.79 2.04 1ox3A1 LYS 66 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.25 1ox3A1 LYS 66 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1ox3A1 LYS 66 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1ox3A1 LYS 66 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 1ox3A1 LYS 66 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 1ox3A1 LYS 66 HE3 0.00 0.05 -0.00 -0.04 2.99 3.00 1ox3A1 THR 67 H 0.00 0.53 -0.15 -0.55 8.28 8.11 1ox3A1 THR 67 HA 0.00 0.00 0.44 -0.75 4.39 4.08 1ox3A1 THR 67 HB 0.00 0.15 0.19 -0.04 4.32 4.62 1ox3A1 THR 67 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1ox3A1 SER 68 H 0.00 0.51 -0.11 -0.55 8.46 8.32 1ox3A1 SER 68 HA 0.00 0.03 0.49 -0.75 4.49 4.26 1ox3A1 SER 68 HB2 0.00 0.03 0.11 -0.04 3.95 4.06 1ox3A1 SER 68 HB3 0.00 0.10 0.14 -0.04 3.93 4.13 1ox3A1 LEU 69 H 0.00 0.63 -0.11 -0.55 8.37 8.34 1ox3A1 LEU 69 HA 0.00 0.01 0.53 -0.75 4.35 4.14 1ox3A1 LEU 69 HB2 0.00 0.03 0.12 -0.04 1.64 1.76 1ox3A1 LEU 69 HB3 0.00 0.11 0.17 -0.04 1.64 1.89 1ox3A1 LEU 69 HG 0.00 -0.02 -0.14 -0.04 1.64 1.45 1ox3A1 LEU 69 HD13 0.00 -0.03 0.07 -0.04 0.93 0.93 1ox3A1 LEU 69 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1ox3A1 GLU 70 H 0.00 0.60 -0.14 -0.55 8.60 8.52 1ox3A1 GLU 70 HA 0.00 -0.01 0.46 -0.75 4.29 4.00 1ox3A1 GLU 70 HB2 0.00 0.16 0.20 -0.04 2.09 2.41 1ox3A1 GLU 70 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1ox3A1 GLU 70 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1ox3A1 GLU 70 HG3 0.00 0.24 0.12 -0.04 2.34 2.66 1ox3A1 THR 71 H 0.00 0.44 -0.24 -0.55 8.28 7.93 1ox3A1 THR 71 HA 0.00 0.01 0.46 -0.75 4.39 4.11 1ox3A1 THR 71 HB 0.00 0.16 0.21 -0.04 4.32 4.66 1ox3A1 THR 71 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.11 1ox3A1 ALA 72 H 0.00 0.47 -0.14 -0.55 8.40 8.19 1ox3A1 ALA 72 HA 0.01 0.01 0.44 -0.75 4.34 4.05 1ox3A1 ALA 72 HB3 0.01 0.04 0.14 -0.04 1.41 1.55 1ox3A1 ASN 73 H 0.00 0.67 -0.09 -0.55 8.53 8.57 1ox3A1 ASN 73 HA 0.01 -0.01 0.41 -0.75 4.76 4.41 1ox3A1 ASN 73 HB2 0.00 0.14 0.18 -0.04 2.88 3.16 1ox3A1 ASN 73 HB3 0.00 -0.05 0.00 -0.04 2.79 2.71 1ox3A1 ASN 73 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 1ox3A1 ASN 73 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1ox3A1 SER 74 H 0.00 0.49 -0.26 -0.55 8.46 8.15 1ox3A1 SER 74 HA 0.00 -0.00 0.50 -0.75 4.49 4.23 1ox3A1 SER 74 HB2 0.00 0.04 0.14 -0.04 3.95 4.08 1ox3A1 SER 74 HB3 0.00 0.16 0.20 -0.04 3.93 4.25 1ox3A1 ASP 75 H 0.01 0.56 -0.08 -0.55 8.40 8.34 1ox3A1 ASP 75 HA 0.01 0.02 0.47 -0.75 4.63 4.38 1ox3A1 ASP 75 HB2 0.01 0.11 0.20 -0.04 2.71 3.00 1ox3A1 ASP 75 HB3 0.02 -0.06 0.04 -0.04 2.70 2.66 1ox3A1 ILE 76 H 0.01 0.56 -0.18 -0.55 8.25 8.09 1ox3A1 ILE 76 HA 0.02 0.01 0.44 -0.75 4.18 3.90 1ox3A1 ILE 76 HB 0.01 0.15 0.18 -0.04 1.89 2.19 1ox3A1 ILE 76 HG12 0.02 -0.05 0.03 -0.04 1.49 1.44 1ox3A1 ILE 76 HG13 0.01 0.09 0.06 -0.04 1.21 1.32 1ox3A1 ILE 76 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1ox3A1 ILE 76 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1ox3A1 LYS 77 H 0.00 0.50 -0.11 -0.55 8.42 8.27 1ox3A1 LYS 77 HA -0.00 -0.00 0.43 -0.75 4.32 3.99 1ox3A1 LYS 77 HB2 -0.00 0.07 0.16 -0.04 1.87 2.06 1ox3A1 LYS 77 HB3 -0.00 0.12 0.17 -0.04 1.79 2.04 1ox3A1 LYS 77 HG2 -0.01 -0.00 -0.11 -0.04 1.46 1.29 1ox3A1 LYS 77 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1ox3A1 LYS 77 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1ox3A1 LYS 77 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1ox3A1 LYS 77 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1ox3A1 LYS 77 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ox3A1 THR 78 H -0.00 0.47 -0.27 -0.55 8.28 7.93 1ox3A1 THR 78 HA -0.03 0.01 0.39 -0.75 4.39 4.01 1ox3A1 THR 78 HB 0.00 0.15 0.17 -0.04 4.32 4.60 1ox3A1 THR 78 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.06 1ox3A1 ILE 79 H 0.01 0.45 -0.16 -0.55 8.25 8.01 1ox3A1 ILE 79 HA 0.01 0.01 0.50 -0.75 4.18 3.95 1ox3A1 ILE 79 HB 0.05 0.12 0.20 -0.04 1.89 2.22 1ox3A1 ILE 79 HG12 0.15 -0.06 0.05 -0.04 1.49 1.59 1ox3A1 ILE 79 HG13 0.06 0.06 0.09 -0.04 1.21 1.38 1ox3A1 ILE 79 HG23 0.19 -0.02 -0.08 -0.04 0.93 0.97 1ox3A1 ILE 79 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.83 1ox3A1 GLN 80 H -0.00 0.58 -0.08 -0.55 8.47 8.42 1ox3A1 GLN 80 HA -0.00 0.00 0.44 -0.75 4.36 4.04 1ox3A1 GLN 80 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 1ox3A1 GLN 80 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 1ox3A1 GLN 80 HG2 0.01 -0.07 0.04 -0.04 2.40 2.35 1ox3A1 GLN 80 HG3 0.01 0.27 0.10 -0.04 2.39 2.73 1ox3A1 GLN 80 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1ox3A1 GLN 80 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1ox3A1 GLU 81 H -0.06 0.38 -0.39 -0.55 8.60 7.99 1ox3A1 GLU 81 HA -0.06 0.12 0.79 -0.75 4.29 4.38 1ox3A1 GLU 81 HB2 -0.05 0.08 0.08 -0.04 2.09 2.15 1ox3A1 GLU 81 HB3 -0.05 -0.07 0.13 -0.04 1.99 1.96 1ox3A1 GLU 81 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.21 1ox3A1 GLU 81 HG3 -0.03 0.07 -0.03 -0.04 2.34 2.31 1ox3A1 ALA 82 H -0.21 0.36 -0.28 -0.55 8.40 7.72 1ox3A1 ALA 82 HA -0.22 0.05 0.46 -0.75 4.34 3.89 1ox3A1 ALA 82 HB3 -0.75 0.01 0.12 -0.04 1.41 0.76 1ox3A1 GLY 83 H -0.20 0.15 -0.34 -0.55 8.43 7.50 1ox3A1 GLY 83 HA2 -0.08 0.04 0.24 -0.51 4.01 3.69 1ox3A1 GLY 83 HA3 -0.10 0.07 0.45 -0.51 4.01 3.92 1ox3A1 TYR 84 H -0.20 0.05 -0.07 -0.55 8.29 7.52 1ox3A1 TYR 84 HA 0.00 0.05 0.40 -0.75 4.56 4.26 1ox3A1 TYR 84 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 1ox3A1 TYR 84 HB3 0.02 0.02 -0.01 -0.04 2.98 2.98 1ox3A1 TYR 84 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 1ox3A1 TYR 84 HE2 0.01 -0.02 0.01 -0.04 6.85 6.80 1ox3A1 ILE 85 H 0.16 0.07 0.15 -0.55 8.25 8.07 1ox3A1 ILE 85 HA 0.06 0.27 0.90 -0.75 4.18 4.65 1ox3A1 ILE 85 HB -0.04 0.07 0.01 -0.04 1.89 1.88 1ox3A1 ILE 85 HG12 0.11 -0.07 0.10 -0.04 1.49 1.59 1ox3A1 ILE 85 HG13 0.23 0.03 -0.11 -0.04 1.21 1.32 1ox3A1 ILE 85 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.77 1ox3A1 ILE 85 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.75 1ox3A1 PRO 86 HA 0.12 0.05 0.56 -0.51 4.44 4.66 1ox3A1 PRO 86 HB2 0.11 0.04 0.08 -0.04 2.28 2.47 1ox3A1 PRO 86 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 1ox3A1 PRO 86 HG2 0.18 0.06 0.00 -0.04 2.03 2.24 1ox3A1 PRO 86 HG3 0.08 0.03 0.06 -0.04 2.03 2.15 1ox3A1 PRO 86 HD2 0.04 0.07 0.19 -0.04 3.68 3.95 1ox3A1 PRO 86 HD3 0.07 0.24 0.18 -0.04 3.65 4.09 1ox3A1 GLU 87 H 0.08 0.04 0.12 -0.55 8.60 8.30 1ox3A1 GLU 87 HA -0.01 0.03 0.39 -0.75 4.29 3.94 1ox3A1 GLU 87 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.14 1ox3A1 GLU 87 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1ox3A1 GLU 87 HG2 -0.08 -0.06 0.01 -0.04 2.34 2.17 1ox3A1 GLU 87 HG3 -0.17 0.39 -0.01 -0.04 2.34 2.51 1ox3A1 ALA 88 H -0.51 0.06 0.14 -0.55 8.40 7.54 1ox3A1 ALA 88 HA -0.79 0.16 0.67 -0.75 4.34 3.62 1ox3A1 ALA 88 HB3 -1.76 -0.01 0.06 -0.04 1.41 -0.34 1ox3A1 PRO 89 HA -0.17 0.05 0.36 -0.51 4.44 4.18 1ox3A1 PRO 89 HB2 -0.20 -0.05 -0.03 -0.04 2.28 1.95 1ox3A1 PRO 89 HB3 -0.08 0.04 0.03 -0.04 2.02 1.96 1ox3A1 PRO 89 HG2 -0.34 0.04 0.03 -0.04 2.03 1.72 1ox3A1 PRO 89 HG3 -0.18 0.08 0.06 -0.04 2.03 1.94 1ox3A1 PRO 89 HD2 -1.58 0.05 0.12 -0.04 3.68 2.23 1ox3A1 PRO 89 HD3 -0.44 0.17 0.19 -0.04 3.65 3.52 1ox3A1 ARG 90 H -0.07 0.18 0.07 -0.55 8.46 8.09 1ox3A1 ARG 90 HA -0.05 0.14 0.80 -0.75 4.34 4.48 1ox3A1 ARG 90 HB2 -0.04 -0.00 0.24 -0.04 1.90 2.06 1ox3A1 ARG 90 HB3 -0.03 -0.01 0.15 -0.04 1.80 1.86 1ox3A1 ARG 90 HG2 -0.06 -0.00 0.02 -0.04 1.67 1.59 1ox3A1 ARG 90 HG3 -0.09 0.14 -0.09 -0.04 1.67 1.58 1ox3A1 ARG 90 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 1ox3A1 ARG 90 HD3 -0.03 -0.02 0.05 -0.04 3.22 3.17 1ox3A1 ASP 91 H 0.06 0.20 -0.12 -0.55 8.40 8.00 1ox3A1 ASP 91 HA 0.02 0.26 0.88 -0.75 4.63 5.03 1ox3A1 ASP 91 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 1ox3A1 ASP 91 HB3 0.04 0.02 -0.16 -0.04 2.70 2.57 1ox3A1 GLY 92 H 0.02 0.12 0.01 -0.55 8.43 8.03 1ox3A1 GLY 92 HA2 0.00 0.03 0.30 -0.51 4.01 3.82 1ox3A1 GLY 92 HA3 0.00 0.15 0.49 -0.51 4.01 4.14 1ox3A1 GLN 93 H 0.06 -0.01 -0.27 -0.55 8.47 7.70 1ox3A1 GLN 93 HA -0.06 0.20 0.95 -0.75 4.36 4.70 1ox3A1 GLN 93 HB2 -0.15 -0.02 -0.09 -0.04 2.15 1.85 1ox3A1 GLN 93 HB3 -0.23 -0.04 0.05 -0.04 2.02 1.76 1ox3A1 GLN 93 HG2 -0.04 0.07 -0.16 -0.04 2.40 2.23 1ox3A1 GLN 93 HG3 0.00 0.10 -0.29 -0.04 2.39 2.16 1ox3A1 GLN 93 HE21 0.03 0.00 -0.03 -0.04 6.97 6.93 1ox3A1 GLN 93 HE22 0.07 -0.01 -0.07 -0.04 7.69 7.63 1ox3A1 ALA 94 H -0.12 0.11 0.16 -0.55 8.40 8.00 1ox3A1 ALA 94 HA -0.02 0.16 0.67 -0.75 4.34 4.39 1ox3A1 ALA 94 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1ox3A1 TYR 95 H 0.09 0.24 0.21 -0.55 8.29 8.28 1ox3A1 TYR 95 HA 0.12 0.16 1.08 -0.75 4.56 5.16 1ox3A1 TYR 95 HB2 -0.27 -0.00 0.04 -0.04 3.06 2.78 1ox3A1 TYR 95 HB3 0.30 0.05 -0.05 -0.04 2.98 3.25 1ox3A1 TYR 95 HD2 0.02 0.03 -0.38 -0.04 7.15 6.79 1ox3A1 TYR 95 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.64 1ox3A1 VAL 96 H 0.38 0.68 0.33 -0.55 8.24 9.08 1ox3A1 VAL 96 HA 0.35 0.17 0.85 -0.75 4.13 4.74 1ox3A1 VAL 96 HB 0.06 0.02 0.09 -0.04 2.12 2.25 1ox3A1 VAL 96 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.87 1ox3A1 VAL 96 HG23 0.14 0.02 -0.17 -0.04 0.95 0.90 1ox3A1 ARG 97 H 0.09 0.15 0.16 -0.55 8.46 8.31 1ox3A1 ARG 97 HA -0.22 0.31 0.92 -0.75 4.34 4.60 1ox3A1 ARG 97 HB2 -0.34 -0.01 0.03 -0.04 1.90 1.55 1ox3A1 ARG 97 HB3 -0.14 -0.02 0.13 -0.04 1.80 1.73 1ox3A1 ARG 97 HG2 -0.32 0.01 -0.06 -0.04 1.67 1.26 1ox3A1 ARG 97 HG3 -0.30 -0.09 -0.15 -0.04 1.67 1.09 1ox3A1 ARG 97 HD2 -1.09 0.17 -0.19 -0.04 3.22 2.07 1ox3A1 ARG 97 HD3 -1.64 -0.00 -0.14 -0.04 3.22 1.40 1ox3A1 LYS 98 H -0.09 0.68 0.27 -0.55 8.42 8.73 1ox3A1 LYS 98 HA -0.04 0.07 0.74 -0.75 4.32 4.34 1ox3A1 LYS 98 HB2 0.05 0.06 -0.19 -0.04 1.87 1.75 1ox3A1 LYS 98 HB3 0.10 0.01 -0.05 -0.04 1.79 1.81 1ox3A1 LYS 98 HG2 0.06 0.02 -0.29 -0.04 1.46 1.21 1ox3A1 LYS 98 HG3 0.04 -0.02 0.00 -0.04 1.46 1.44 1ox3A1 LYS 98 HD2 0.30 0.01 -0.08 -0.04 1.69 1.89 1ox3A1 LYS 98 HD3 0.22 -0.02 -0.10 -0.04 1.68 1.75 1ox3A1 LYS 98 HE2 0.11 -0.00 -0.04 -0.04 2.99 3.02 1ox3A1 LYS 98 HE3 0.18 0.01 -0.05 -0.04 2.99 3.09 1ox3A1 ASP 99 H -0.03 0.16 0.12 -0.55 8.40 8.10 1ox3A1 ASP 99 HA -0.04 0.04 0.34 -0.75 4.63 4.22 1ox3A1 ASP 99 HB2 0.00 0.09 -0.22 -0.04 2.71 2.54 1ox3A1 ASP 99 HB3 -0.01 0.04 0.18 -0.04 2.70 2.87 1ox3A1 GLY 100 H -0.11 0.02 -0.23 -0.55 8.43 7.56 1ox3A1 GLY 100 HA2 -0.15 0.01 0.25 -0.51 4.01 3.62 1ox3A1 GLY 100 HA3 -0.08 0.08 0.40 -0.51 4.01 3.90 1ox3A1 GLU 101 H -0.14 0.35 -0.21 -0.55 8.60 8.05 1ox3A1 GLU 101 HA -0.14 0.16 0.73 -0.75 4.29 4.28 1ox3A1 GLU 101 HB2 0.01 0.04 -0.09 -0.04 2.09 2.01 1ox3A1 GLU 101 HB3 0.04 -0.03 0.06 -0.04 1.99 2.03 1ox3A1 GLU 101 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.30 1ox3A1 GLU 101 HG3 -0.03 0.13 -0.41 -0.04 2.34 2.00 1ox3A1 TRP 102 H 0.16 0.18 0.15 -0.55 7.97 7.91 1ox3A1 TRP 102 HA 0.09 0.23 0.83 -0.75 4.62 5.01 1ox3A1 TRP 102 HB2 -0.15 -0.02 0.17 -0.04 3.23 3.20 1ox3A1 TRP 102 HB3 -0.11 -0.04 -0.01 -0.04 3.23 3.02 1ox3A1 TRP 102 HD1 -0.08 0.02 -0.03 -0.04 7.22 7.09 1ox3A1 TRP 102 HE1 -0.03 0.56 -0.29 -0.04 10.20 10.40 1ox3A1 TRP 102 HE3 0.13 0.07 -0.33 -0.04 7.59 7.41 1ox3A1 TRP 102 HZ2 0.01 0.10 -0.12 -0.04 7.44 7.38 1ox3A1 TRP 102 HZ3 0.06 -0.02 -0.21 -0.04 7.13 6.91 1ox3A1 TRP 102 HH2 0.03 -0.02 -0.07 -0.04 7.19 7.09 1ox3A1 VAL 103 H 0.46 0.70 0.35 -0.55 8.24 9.21 1ox3A1 VAL 103 HA 0.30 0.14 0.88 -0.75 4.13 4.70 1ox3A1 VAL 103 HB 0.31 0.00 -0.05 -0.04 2.12 2.34 1ox3A1 VAL 103 HG13 0.17 0.03 -0.09 -0.04 0.97 1.04 1ox3A1 VAL 103 HG23 0.16 0.02 -0.25 -0.04 0.95 0.84 1ox3A1 LEU 104 H 0.12 0.15 0.14 -0.55 8.37 8.24 1ox3A1 LEU 104 HA -0.35 0.17 0.51 -0.75 4.35 3.92 1ox3A1 LEU 104 HB2 -0.05 0.02 0.15 -0.04 1.64 1.71 1ox3A1 LEU 104 HB3 -0.12 -0.12 0.04 -0.04 1.64 1.39 1ox3A1 LEU 104 HG 0.02 0.03 0.06 -0.04 1.64 1.71 1ox3A1 LEU 104 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1ox3A1 LEU 104 HD23 -0.46 0.02 -0.03 -0.04 0.89 0.38 1ox3A1 LEU 105 H -0.10 0.64 0.36 -0.55 8.37 8.72 1ox3A1 LEU 105 HA 0.25 0.10 0.40 -0.75 4.35 4.35 1ox3A1 LEU 105 HB2 0.05 0.03 -0.08 -0.04 1.64 1.59 1ox3A1 LEU 105 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.67 1ox3A1 LEU 105 HG 0.06 -0.02 -0.31 -0.04 1.64 1.32 1ox3A1 LEU 105 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 1ox3A1 LEU 105 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1ox3A1 SER 106 H -0.05 0.11 -0.07 -0.55 8.46 7.90 1ox3A1 SER 106 HA 0.00 0.04 0.33 -0.75 4.49 4.11 1ox3A1 SER 106 HB2 -0.04 0.07 0.05 -0.04 3.95 3.99 1ox3A1 SER 106 HB3 -0.05 -0.01 0.11 -0.04 3.93 3.95 1ox3A1 THR 107 H -0.08 0.19 -0.60 -0.55 8.28 7.24 1ox3A1 THR 107 HA -0.16 0.06 0.33 -0.75 4.39 3.87 1ox3A1 THR 107 HB -0.38 -0.01 0.07 -0.04 4.32 3.96 1ox3A1 THR 107 HG23 -0.11 -0.05 0.02 -0.04 1.22 1.04 1ox3A1 PHE 108 H 0.06 0.54 -0.32 -0.55 8.34 8.07 1ox3A1 PHE 108 HA 0.00 0.18 0.84 -0.75 4.62 4.89 1ox3A1 PHE 108 HB2 0.01 0.04 0.03 -0.04 3.15 3.18 1ox3A1 PHE 108 HB3 0.01 -0.05 0.10 -0.04 3.06 3.07 1ox3A1 PHE 108 HD2 0.01 0.03 0.00 -0.04 7.28 7.29 1ox3A1 PHE 108 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 1ox3A1 PHE 108 HZ 0.03 -0.03 -0.10 -0.04 7.32 7.17 1ox3A1 LEU 109 H 0.05 0.24 -0.22 -0.55 8.37 7.90 1ox3A1 LEU 109 HA 0.06 0.19 0.57 -0.75 4.35 4.42 1ox3A1 LEU 109 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 1ox3A1 LEU 109 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 1ox3A1 LEU 109 HG 0.08 0.12 -0.16 -0.04 1.64 1.64 1ox3A1 LEU 109 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 1ox3A1 LEU 109 HD23 0.05 0.01 -0.12 -0.04 0.89 0.80