============================================================================= 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 2 1.000 34.962 -6.921 1.491 -99.200 -91.000 TYR 3 0.840 26.443 -7.895 3.281 -99.200 -91.000 TYR 23 0.840 27.953 -4.769 -10.979 -99.200 -91.000 TYR 37 0.840 32.262 -14.248 -18.700 -99.200 -91.000 TYR 63 0.840 17.097 -11.688 -20.888 -99.200 -91.000 TYR 73 0.840 14.863 -17.784 -12.579 -99.200 -91.000 TYR 80 0.840 26.288 -3.028 -6.997 -99.200 -91.000 HIS 90 0.900 27.189 -22.762 -13.719 -99.200 -91.000 HIS 96 0.900 14.913 -20.861 -23.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iueA1 ALA 1 HA -0.08 -0.05 0.18 -0.75 4.34 3.64 1iueA1 ALA 1 HB3 -0.23 0.00 0.02 -0.04 1.41 1.16 1iueA1 PHE 2 H 0.03 0.12 0.12 -0.55 8.34 8.05 1iueA1 PHE 2 HA -0.17 0.17 0.90 -0.75 4.62 4.77 1iueA1 PHE 2 HB2 -0.11 -0.02 0.03 -0.04 3.15 3.02 1iueA1 PHE 2 HB3 -0.06 -0.00 -0.10 -0.04 3.06 2.85 1iueA1 PHE 2 HD2 -0.05 -0.03 -0.18 -0.04 7.28 6.98 1iueA1 PHE 2 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.26 1iueA1 PHE 2 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 1iueA1 TYR 3 H 0.13 0.58 0.27 -0.55 8.29 8.72 1iueA1 TYR 3 HA 0.08 0.14 0.81 -0.75 4.56 4.83 1iueA1 TYR 3 HB2 0.05 0.06 -0.11 -0.04 3.06 3.02 1iueA1 TYR 3 HB3 0.04 0.01 -0.40 -0.04 2.98 2.60 1iueA1 TYR 3 HD2 0.02 0.03 -0.20 -0.04 7.15 6.96 1iueA1 TYR 3 HE2 0.00 0.04 -0.13 -0.04 6.85 6.72 1iueA1 ASN 4 H 0.19 0.13 0.15 -0.55 8.53 8.45 1iueA1 ASN 4 HA 0.10 0.16 0.90 -0.75 4.76 5.17 1iueA1 ASN 4 HB2 0.08 -0.05 0.16 -0.04 2.88 3.03 1iueA1 ASN 4 HB3 0.06 0.07 -0.02 -0.04 2.79 2.85 1iueA1 ASN 4 HD21 0.04 0.02 -0.05 -0.04 7.03 7.00 1iueA1 ASN 4 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 1iueA1 ILE 5 H 0.08 0.89 0.47 -0.55 8.25 9.15 1iueA1 ILE 5 HA 0.06 0.14 1.04 -0.75 4.18 4.66 1iueA1 ILE 5 HB 0.06 0.02 0.06 -0.04 1.89 1.98 1iueA1 ILE 5 HG12 0.11 0.06 -0.14 -0.04 1.49 1.47 1iueA1 ILE 5 HG13 0.08 -0.03 -0.15 -0.04 1.21 1.07 1iueA1 ILE 5 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.68 1iueA1 ILE 5 HD13 0.09 -0.01 -0.24 -0.04 0.88 0.68 1iueA1 THR 6 H 0.03 0.88 0.44 -0.55 8.28 9.08 1iueA1 THR 6 HA 0.03 0.19 0.93 -0.75 4.39 4.79 1iueA1 THR 6 HB 0.02 -0.06 0.35 -0.04 4.32 4.60 1iueA1 THR 6 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 1iueA1 LEU 7 H 0.03 0.83 0.36 -0.55 8.37 9.04 1iueA1 LEU 7 HA 0.04 0.20 0.92 -0.75 4.35 4.76 1iueA1 LEU 7 HB2 0.04 0.04 0.19 -0.04 1.64 1.87 1iueA1 LEU 7 HB3 0.06 -0.05 -0.05 -0.04 1.64 1.56 1iueA1 LEU 7 HG 0.04 0.03 -0.22 -0.04 1.64 1.45 1iueA1 LEU 7 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 1iueA1 LEU 7 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.72 1iueA1 ARG 8 H 0.04 0.85 0.38 -0.55 8.46 9.17 1iueA1 ARG 8 HA 0.02 0.09 0.82 -0.75 4.34 4.51 1iueA1 ARG 8 HB2 0.02 -0.01 0.20 -0.04 1.90 2.07 1iueA1 ARG 8 HB3 0.02 0.03 0.08 -0.04 1.80 1.88 1iueA1 ARG 8 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 1iueA1 ARG 8 HG3 0.02 -0.00 -0.21 -0.04 1.67 1.43 1iueA1 ARG 8 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 1iueA1 ARG 8 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1iueA1 THR 9 H 0.03 0.57 0.13 -0.55 8.28 8.46 1iueA1 THR 9 HA 0.10 0.08 0.69 -0.75 4.39 4.51 1iueA1 THR 9 HB 0.05 -0.12 0.15 -0.04 4.32 4.37 1iueA1 THR 9 HG23 0.10 0.04 -0.13 -0.04 1.22 1.20 1iueA1 ASN 10 H -0.36 0.15 0.12 -0.55 8.53 7.89 1iueA1 ASN 10 HA -0.10 0.17 0.58 -0.75 4.76 4.65 1iueA1 ASN 10 HB2 -0.17 0.02 0.16 -0.04 2.88 2.85 1iueA1 ASN 10 HB3 -0.38 0.03 0.11 -0.04 2.79 2.50 1iueA1 ASN 10 HD21 -0.14 0.01 -0.05 -0.04 7.03 6.80 1iueA1 ASN 10 HD22 -0.14 0.01 -0.01 -0.04 7.74 7.55 1iueA1 ASP 11 H -0.08 0.03 -0.38 -0.55 8.40 7.43 1iueA1 ASP 11 HA -0.04 0.21 0.81 -0.75 4.63 4.86 1iueA1 ASP 11 HB2 -0.05 -0.02 -0.08 -0.04 2.71 2.52 1iueA1 ASP 11 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1iueA1 GLY 12 H -0.02 0.20 -0.28 -0.55 8.43 7.78 1iueA1 GLY 12 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1iueA1 GLY 12 HA3 0.00 0.21 0.64 -0.51 4.01 4.34 1iueA1 GLU 13 H 0.01 0.13 0.18 -0.55 8.60 8.36 1iueA1 GLU 13 HA 0.02 0.23 0.94 -0.75 4.29 4.73 1iueA1 GLU 13 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1iueA1 GLU 13 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1iueA1 GLU 13 HG2 0.02 0.03 -0.22 -0.04 2.34 2.13 1iueA1 GLU 13 HG3 0.02 0.01 -0.16 -0.04 2.34 2.17 1iueA1 LYS 14 H 0.03 0.77 0.43 -0.55 8.42 9.09 1iueA1 LYS 14 HA 0.02 0.17 0.98 -0.75 4.32 4.73 1iueA1 LYS 14 HB2 0.04 -0.07 0.06 -0.04 1.87 1.86 1iueA1 LYS 14 HB3 0.03 0.07 0.01 -0.04 1.79 1.86 1iueA1 LYS 14 HG2 0.03 0.01 -0.34 -0.04 1.46 1.12 1iueA1 LYS 14 HG3 0.03 -0.02 -0.09 -0.04 1.46 1.35 1iueA1 LYS 14 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1iueA1 LYS 14 HD3 0.02 0.20 -0.20 -0.04 1.68 1.65 1iueA1 LYS 14 HE2 0.01 0.09 -0.20 -0.04 2.99 2.85 1iueA1 LYS 14 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 1iueA1 LYS 15 H 0.02 0.22 0.19 -0.55 8.42 8.30 1iueA1 LYS 15 HA 0.03 0.24 1.05 -0.75 4.32 4.88 1iueA1 LYS 15 HB2 0.02 -0.00 0.16 -0.04 1.87 2.01 1iueA1 LYS 15 HB3 0.03 0.00 0.00 -0.04 1.79 1.78 1iueA1 LYS 15 HG2 0.02 -0.04 -0.14 -0.04 1.46 1.26 1iueA1 LYS 15 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1iueA1 LYS 15 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 1iueA1 LYS 15 HD3 0.02 0.04 -0.09 -0.04 1.68 1.61 1iueA1 LYS 15 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.85 1iueA1 LYS 15 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1iueA1 ILE 16 H 0.04 0.68 0.40 -0.55 8.25 8.82 1iueA1 ILE 16 HA 0.04 0.15 0.79 -0.75 4.18 4.40 1iueA1 ILE 16 HB 0.05 0.08 0.07 -0.04 1.89 2.04 1iueA1 ILE 16 HG12 0.05 -0.03 -0.10 -0.04 1.49 1.37 1iueA1 ILE 16 HG13 0.05 0.07 0.06 -0.04 1.21 1.35 1iueA1 ILE 16 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.69 1iueA1 ILE 16 HD13 0.07 -0.03 -0.42 -0.04 0.88 0.45 1iueA1 GLU 17 H 0.06 0.18 0.18 -0.55 8.60 8.47 1iueA1 GLU 17 HA 0.11 0.22 1.13 -0.75 4.29 5.00 1iueA1 GLU 17 HB2 0.15 0.01 0.01 -0.04 2.09 2.21 1iueA1 GLU 17 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 1iueA1 GLU 17 HG2 0.03 0.00 0.01 -0.04 2.34 2.35 1iueA1 GLU 17 HG3 0.18 -0.00 -0.34 -0.04 2.34 2.13 1iueA1 CYS 18 H 0.20 0.50 0.29 -0.55 8.50 8.94 1iueA1 CYS 18 HA 0.14 0.05 0.64 -0.75 4.58 4.65 1iueA1 CYS 18 HB2 0.10 0.04 -0.26 -0.04 2.97 2.81 1iueA1 CYS 18 HB3 0.12 -0.02 -0.04 -0.04 2.97 2.99 1iueA1 ASN 19 H -0.05 0.10 0.11 -0.55 8.53 8.15 1iueA1 ASN 19 HA -0.80 0.15 0.62 -0.75 4.76 3.97 1iueA1 ASN 19 HB2 -0.68 0.01 0.08 -0.04 2.88 2.25 1iueA1 ASN 19 HB3 -0.26 -0.05 0.03 -0.04 2.79 2.47 1iueA1 ASN 19 HD21 -0.50 0.05 -0.05 -0.04 7.03 6.49 1iueA1 ASN 19 HD22 -1.48 -0.04 -0.05 -0.04 7.74 6.14 1iueA1 GLU 20 H -0.25 0.76 0.38 -0.55 8.60 8.93 1iueA1 GLU 20 HA 0.13 0.18 0.51 -0.75 4.29 4.36 1iueA1 GLU 20 HB2 0.13 0.03 0.19 -0.04 2.09 2.41 1iueA1 GLU 20 HB3 0.19 -0.00 0.12 -0.04 1.99 2.25 1iueA1 GLU 20 HG2 -0.14 0.15 0.14 -0.04 2.34 2.44 1iueA1 GLU 20 HG3 -0.10 -0.09 -0.23 -0.04 2.34 1.88 1iueA1 ASP 21 H -0.17 -0.02 -0.48 -0.55 8.40 7.18 1iueA1 ASP 21 HA -0.31 0.19 0.74 -0.75 4.63 4.50 1iueA1 ASP 21 HB2 -0.16 -0.04 0.02 -0.04 2.71 2.49 1iueA1 ASP 21 HB3 -0.13 -0.02 0.14 -0.04 2.70 2.65 1iueA1 GLU 22 H 0.08 0.62 -0.29 -0.55 8.60 8.46 1iueA1 GLU 22 HA -0.09 0.14 0.76 -0.75 4.29 4.35 1iueA1 GLU 22 HB2 -0.04 -0.05 0.09 -0.04 2.09 2.05 1iueA1 GLU 22 HB3 -0.05 0.01 -0.12 -0.04 1.99 1.78 1iueA1 GLU 22 HG2 -0.05 0.06 0.09 -0.04 2.34 2.40 1iueA1 GLU 22 HG3 0.03 0.08 -0.24 -0.04 2.34 2.17 1iueA1 TYR 23 H -0.21 0.09 0.10 -0.55 8.29 7.72 1iueA1 TYR 23 HA -0.18 0.37 0.48 -0.75 4.56 4.48 1iueA1 TYR 23 HB2 -0.10 -0.12 0.11 -0.04 3.06 2.91 1iueA1 TYR 23 HB3 -0.13 -0.01 -0.06 -0.04 2.98 2.74 1iueA1 TYR 23 HD2 -0.41 0.01 -0.28 -0.04 7.15 6.43 1iueA1 TYR 23 HE2 -0.58 0.03 -0.10 -0.04 6.85 6.16 1iueA1 ILE 24 H 0.08 0.60 0.32 -0.55 8.25 8.71 1iueA1 ILE 24 HA 0.07 0.07 0.35 -0.75 4.18 3.91 1iueA1 ILE 24 HB 0.03 -0.05 0.13 -0.04 1.89 1.95 1iueA1 ILE 24 HG12 0.08 0.00 -0.04 -0.04 1.49 1.48 1iueA1 ILE 24 HG13 0.08 0.27 0.06 -0.04 1.21 1.57 1iueA1 ILE 24 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 1iueA1 ILE 24 HD13 0.04 -0.03 -0.19 -0.04 0.88 0.66 1iueA1 LEU 25 H 0.01 0.43 -0.15 -0.55 8.37 8.11 1iueA1 LEU 25 HA -0.00 0.07 0.30 -0.75 4.35 3.97 1iueA1 LEU 25 HB2 -0.05 -0.14 -0.36 -0.04 1.64 1.06 1iueA1 LEU 25 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.55 1iueA1 LEU 25 HG -0.14 0.06 -0.29 -0.04 1.64 1.23 1iueA1 LEU 25 HD13 -0.03 0.03 -0.06 -0.04 0.93 0.83 1iueA1 LEU 25 HD23 -0.18 -0.02 -0.07 -0.04 0.89 0.59 1iueA1 ASP 26 H 0.04 0.16 -0.20 -0.55 8.40 7.85 1iueA1 ASP 26 HA -0.02 0.05 0.42 -0.75 4.63 4.32 1iueA1 ASP 26 HB2 0.03 0.08 0.12 -0.04 2.71 2.90 1iueA1 ASP 26 HB3 0.01 0.02 0.03 -0.04 2.70 2.71 1iueA1 ALA 27 H 0.04 0.42 -0.15 -0.55 8.40 8.17 1iueA1 ALA 27 HA 0.05 0.00 0.41 -0.75 4.34 4.04 1iueA1 ALA 27 HB3 0.07 0.06 0.13 -0.04 1.41 1.63 1iueA1 SER 28 H 0.03 0.63 -0.13 -0.55 8.46 8.44 1iueA1 SER 28 HA 0.04 0.01 0.35 -0.75 4.49 4.13 1iueA1 SER 28 HB2 0.04 -0.01 0.06 -0.04 3.95 4.00 1iueA1 SER 28 HB3 0.02 0.05 0.12 -0.04 3.93 4.08 1iueA1 GLU 29 H 0.01 0.50 -0.16 -0.55 8.60 8.40 1iueA1 GLU 29 HA 0.02 0.01 0.28 -0.75 4.29 3.84 1iueA1 GLU 29 HB2 -0.02 0.09 0.16 -0.04 2.09 2.29 1iueA1 GLU 29 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 1iueA1 GLU 29 HG2 0.01 -0.08 0.01 -0.04 2.34 2.24 1iueA1 GLU 29 HG3 -0.02 0.12 0.08 -0.04 2.34 2.48 1iueA1 ARG 30 H 0.02 0.50 -0.12 -0.55 8.46 8.30 1iueA1 ARG 30 HA 0.01 0.04 0.48 -0.75 4.34 4.11 1iueA1 ARG 30 HB2 0.02 -0.05 0.12 -0.04 1.90 1.95 1iueA1 ARG 30 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 1iueA1 ARG 30 HG2 0.03 0.10 0.16 -0.04 1.67 1.93 1iueA1 ARG 30 HG3 0.03 0.08 -0.12 -0.04 1.67 1.62 1iueA1 ARG 30 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1iueA1 ARG 30 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.17 1iueA1 GLN 31 H 0.03 0.37 -0.47 -0.55 8.47 7.85 1iueA1 GLN 31 HA 0.02 0.10 0.74 -0.75 4.36 4.46 1iueA1 GLN 31 HB2 0.03 0.10 0.16 -0.04 2.15 2.40 1iueA1 GLN 31 HB3 0.03 -0.04 0.23 -0.04 2.02 2.20 1iueA1 GLN 31 HG2 0.02 -0.03 0.05 -0.04 2.40 2.39 1iueA1 GLN 31 HG3 0.03 -0.01 -0.07 -0.04 2.39 2.30 1iueA1 GLN 31 HE21 0.08 0.54 0.16 -0.04 6.97 7.71 1iueA1 GLN 31 HE22 0.06 0.26 0.06 -0.04 7.69 8.03 1iueA1 ASN 32 H 0.02 0.32 -0.66 -0.55 8.53 7.67 1iueA1 ASN 32 HA 0.02 0.06 0.27 -0.75 4.76 4.36 1iueA1 ASN 32 HB2 0.02 0.16 -0.10 -0.04 2.88 2.92 1iueA1 ASN 32 HB3 0.02 -0.08 0.19 -0.04 2.79 2.88 1iueA1 ASN 32 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1iueA1 ASN 32 HD22 0.01 0.02 -0.15 -0.04 7.74 7.58 1iueA1 VAL 33 H 0.03 0.61 -0.22 -0.55 8.24 8.11 1iueA1 VAL 33 HA 0.04 0.14 0.85 -0.75 4.13 4.41 1iueA1 VAL 33 HB 0.04 -0.02 0.04 -0.04 2.12 2.13 1iueA1 VAL 33 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.78 1iueA1 VAL 33 HG23 0.03 0.05 -0.17 -0.04 0.95 0.82 1iueA1 GLU 34 H 0.06 0.19 -0.05 -0.55 8.60 8.26 1iueA1 GLU 34 HA 0.07 0.03 0.41 -0.75 4.29 4.05 1iueA1 GLU 34 HB2 0.08 -0.02 0.07 -0.04 2.09 2.18 1iueA1 GLU 34 HB3 0.08 0.00 -0.05 -0.04 1.99 1.99 1iueA1 GLU 34 HG2 0.05 0.03 -0.08 -0.04 2.34 2.29 1iueA1 GLU 34 HG3 0.05 0.01 -0.01 -0.04 2.34 2.35 1iueA1 LEU 35 H 0.09 0.19 0.18 -0.55 8.37 8.29 1iueA1 LEU 35 HA -0.03 0.16 0.86 -0.75 4.35 4.59 1iueA1 LEU 35 HB2 0.03 -0.04 0.01 -0.04 1.64 1.60 1iueA1 LEU 35 HB3 -0.05 -0.01 0.06 -0.04 1.64 1.60 1iueA1 LEU 35 HG 0.04 0.22 -0.35 -0.04 1.64 1.51 1iueA1 LEU 35 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 1iueA1 LEU 35 HD23 0.06 0.03 -0.11 -0.04 0.89 0.84 1iueA1 PRO 36 HA -0.08 0.10 0.53 -0.51 4.44 4.48 1iueA1 PRO 36 HB2 -0.11 0.15 0.06 -0.04 2.28 2.34 1iueA1 PRO 36 HB3 -0.13 0.03 0.14 -0.04 2.02 2.02 1iueA1 PRO 36 HG2 -0.19 0.00 0.19 -0.04 2.03 2.00 1iueA1 PRO 36 HG3 -0.42 -0.05 0.20 -0.04 2.03 1.71 1iueA1 PRO 36 HD2 -0.41 0.06 0.27 -0.04 3.68 3.55 1iueA1 PRO 36 HD3 -1.00 0.17 0.20 -0.04 3.65 2.97 1iueA1 TYR 37 H -0.26 0.38 0.21 -0.55 8.29 8.06 1iueA1 TYR 37 HA -0.07 -0.17 0.23 -0.75 4.56 3.79 1iueA1 TYR 37 HB2 -0.05 -0.23 0.05 -0.04 3.06 2.78 1iueA1 TYR 37 HB3 -0.06 0.24 -0.22 -0.04 2.98 2.90 1iueA1 TYR 37 HD2 -0.03 0.12 -0.27 -0.04 7.15 6.92 1iueA1 TYR 37 HE2 -0.01 0.05 -0.06 -0.04 6.85 6.78 1iueA1 SER 38 H 0.11 -0.17 0.03 -0.55 8.46 7.89 1iueA1 SER 38 HA -0.09 0.29 0.61 -0.75 4.49 4.54 1iueA1 SER 38 HB2 -0.06 0.14 0.08 -0.04 3.95 4.07 1iueA1 SER 38 HB3 -0.11 0.12 -0.09 -0.04 3.93 3.81 1iueA1 CYS 39 H -0.01 -0.02 0.17 -0.55 8.50 8.09 1iueA1 CYS 39 HA 0.02 0.29 0.44 -0.75 4.58 4.57 1iueA1 CYS 39 HB2 -0.01 0.19 0.08 -0.04 2.97 3.19 1iueA1 CYS 39 HB3 -0.03 0.05 0.12 -0.04 2.97 3.06 1iueA1 ARG 40 H 0.03 -0.18 -0.08 -0.55 8.46 7.68 1iueA1 ARG 40 HA -0.04 -0.09 0.27 -0.75 4.34 3.72 1iueA1 ARG 40 HB2 -0.01 0.30 -0.02 -0.04 1.90 2.13 1iueA1 ARG 40 HB3 -0.07 0.05 0.17 -0.04 1.80 1.91 1iueA1 ARG 40 HG2 -0.13 -0.11 -0.10 -0.04 1.67 1.29 1iueA1 ARG 40 HG3 0.18 0.11 -0.42 -0.04 1.67 1.50 1iueA1 ARG 40 HD2 -0.29 0.03 -0.10 -0.04 3.22 2.82 1iueA1 ARG 40 HD3 -0.06 0.07 -0.07 -0.04 3.22 3.12 1iueA1 GLY 41 H -0.03 -0.23 -0.44 -0.55 8.43 7.18 1iueA1 GLY 41 HA2 -0.05 0.37 0.87 -0.51 4.01 4.69 1iueA1 GLY 41 HA3 -0.02 0.09 0.21 -0.51 4.01 3.78 1iueA1 GLY 42 H -0.07 -0.15 -0.05 -0.55 8.43 7.62 1iueA1 GLY 42 HA2 -0.07 -0.07 0.28 -0.51 4.01 3.64 1iueA1 GLY 42 HA3 -0.07 0.41 0.57 -0.51 4.01 4.41 1iueA1 SER 43 H -0.02 -0.03 -0.20 -0.55 8.46 7.67 1iueA1 SER 43 HA 0.08 0.22 0.90 -0.75 4.49 4.94 1iueA1 SER 43 HB2 0.04 0.09 0.09 -0.04 3.95 4.14 1iueA1 SER 43 HB3 0.02 0.13 -0.09 -0.04 3.93 3.95 1iueA1 CYS 44 H -0.08 -0.11 -0.08 -0.55 8.50 7.67 1iueA1 CYS 44 HA -0.41 0.41 0.92 -0.75 4.58 4.75 1iueA1 CYS 44 HB2 -0.20 0.11 0.18 -0.04 2.97 3.01 1iueA1 CYS 44 HB3 -0.11 0.08 -0.06 -0.04 2.97 2.85 1iueA1 SER 45 H -0.44 0.19 0.14 -0.55 8.46 7.81 1iueA1 SER 45 HA -0.32 0.24 0.89 -0.75 4.49 4.55 1iueA1 SER 45 HB2 -0.14 0.06 0.07 -0.04 3.95 3.90 1iueA1 SER 45 HB3 -0.71 0.10 -0.05 -0.04 3.93 3.22 1iueA1 THR 46 H -0.17 -0.01 -0.01 -0.55 8.28 7.55 1iueA1 THR 46 HA -0.09 0.16 0.28 -0.75 4.39 3.99 1iueA1 THR 46 HB -0.07 -0.23 -0.07 -0.04 4.32 3.92 1iueA1 THR 46 HG23 -0.11 0.10 -0.23 -0.04 1.22 0.94 1iueA1 CYS 47 H -0.06 -0.05 -0.27 -0.55 8.50 7.57 1iueA1 CYS 47 HA -0.04 0.38 0.54 -0.75 4.58 4.70 1iueA1 CYS 47 HB2 -0.01 0.09 0.19 -0.04 2.97 3.19 1iueA1 CYS 47 HB3 0.02 -0.10 0.13 -0.04 2.97 2.98 1iueA1 ALA 48 H -0.03 0.34 -0.47 -0.55 8.40 7.69 1iueA1 ALA 48 HA 0.05 0.09 0.40 -0.75 4.34 4.12 1iueA1 ALA 48 HB3 0.04 -0.00 -0.04 -0.04 1.41 1.37 1iueA1 ALA 49 H 0.11 0.57 0.44 -0.55 8.40 8.98 1iueA1 ALA 49 HA 0.08 0.09 0.78 -0.75 4.34 4.54 1iueA1 ALA 49 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 1iueA1 LYS 50 H 0.02 0.64 0.33 -0.55 8.42 8.85 1iueA1 LYS 50 HA -0.14 0.29 1.03 -0.75 4.32 4.75 1iueA1 LYS 50 HB2 -0.22 -0.05 -0.15 -0.04 1.87 1.41 1iueA1 LYS 50 HB3 -0.09 -0.08 0.09 -0.04 1.79 1.68 1iueA1 LYS 50 HG2 -0.18 0.01 -0.28 -0.04 1.46 0.97 1iueA1 LYS 50 HG3 -0.45 0.15 -0.08 -0.04 1.46 1.04 1iueA1 LYS 50 HD2 -0.29 0.11 -0.04 -0.04 1.69 1.43 1iueA1 LYS 50 HD3 -0.59 -0.05 -0.08 -0.04 1.68 0.92 1iueA1 LYS 50 HE2 -0.07 -0.07 -0.06 -0.04 2.99 2.75 1iueA1 LYS 50 HE3 -0.09 -0.01 -0.08 -0.04 2.99 2.78 1iueA1 LEU 51 H -0.09 0.84 0.26 -0.55 8.37 8.84 1iueA1 LEU 51 HA -0.03 -0.01 0.67 -0.75 4.35 4.24 1iueA1 LEU 51 HB2 -0.02 -0.09 -0.04 -0.04 1.64 1.44 1iueA1 LEU 51 HB3 -0.04 0.08 0.14 -0.04 1.64 1.77 1iueA1 LEU 51 HG -0.03 0.01 -0.42 -0.04 1.64 1.16 1iueA1 LEU 51 HD13 -0.01 -0.02 -0.27 -0.04 0.93 0.59 1iueA1 LEU 51 HD23 -0.02 0.04 -0.19 -0.04 0.89 0.68 1iueA1 VAL 52 H -0.02 0.53 0.50 -0.55 8.24 8.69 1iueA1 VAL 52 HA -0.04 0.12 0.67 -0.75 4.13 4.13 1iueA1 VAL 52 HB -0.01 0.07 0.15 -0.04 2.12 2.29 1iueA1 VAL 52 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1iueA1 VAL 52 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1iueA1 GLU 53 H -0.02 0.31 0.30 -0.55 8.60 8.65 1iueA1 GLU 53 HA -0.02 0.16 0.65 -0.75 4.29 4.33 1iueA1 GLU 53 HB2 -0.01 0.09 -0.20 -0.04 2.09 1.93 1iueA1 GLU 53 HB3 -0.01 -0.10 0.02 -0.04 1.99 1.87 1iueA1 GLU 53 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.22 1iueA1 GLU 53 HG3 -0.01 0.03 0.11 -0.04 2.34 2.43 1iueA1 GLY 54 H -0.02 0.14 0.13 -0.55 8.43 8.13 1iueA1 GLY 54 HA2 -0.05 0.03 0.35 -0.51 4.01 3.82 1iueA1 GLY 54 HA3 -0.04 0.26 0.95 -0.51 4.01 4.67 1iueA1 GLU 55 H -0.10 0.19 0.05 -0.55 8.60 8.19 1iueA1 GLU 55 HA -0.03 0.21 0.88 -0.75 4.29 4.59 1iueA1 GLU 55 HB2 -0.11 0.01 -0.13 -0.04 2.09 1.82 1iueA1 GLU 55 HB3 -0.05 0.06 -0.03 -0.04 1.99 1.94 1iueA1 GLU 55 HG2 -0.05 -0.10 -0.21 -0.04 2.34 1.93 1iueA1 GLU 55 HG3 -0.05 0.04 -0.05 -0.04 2.34 2.24 1iueA1 VAL 56 H -0.01 0.28 0.16 -0.55 8.24 8.13 1iueA1 VAL 56 HA 0.02 0.15 0.84 -0.75 4.13 4.39 1iueA1 VAL 56 HB 0.05 0.03 -0.05 -0.04 2.12 2.10 1iueA1 VAL 56 HG13 0.00 -0.02 -0.39 -0.04 0.97 0.53 1iueA1 VAL 56 HG23 0.02 -0.03 -0.23 -0.04 0.95 0.67 1iueA1 ASP 57 H 0.13 0.74 0.17 -0.55 8.40 8.89 1iueA1 ASP 57 HA 0.08 0.15 0.86 -0.75 4.63 4.96 1iueA1 ASP 57 HB2 0.08 0.08 -0.04 -0.04 2.71 2.79 1iueA1 ASP 57 HB3 0.27 0.04 0.20 -0.04 2.70 3.17 1iueA1 ASN 58 H 0.06 0.26 0.00 -0.55 8.53 8.31 1iueA1 ASN 58 HA 0.02 0.33 0.97 -0.75 4.76 5.33 1iueA1 ASN 58 HB2 0.02 -0.00 -0.08 -0.04 2.88 2.78 1iueA1 ASN 58 HB3 0.02 0.10 0.04 -0.04 2.79 2.91 1iueA1 ASN 58 HD21 -0.09 -0.06 -0.11 -0.04 7.03 6.74 1iueA1 ASN 58 HD22 -0.07 0.42 -0.04 -0.04 7.74 8.01 1iueA1 ASP 59 H 0.09 0.11 -0.15 -0.55 8.40 7.91 1iueA1 ASP 59 HA 0.04 0.12 0.41 -0.75 4.63 4.44 1iueA1 ASP 59 HB2 0.08 0.01 0.04 -0.04 2.71 2.80 1iueA1 ASP 59 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 1iueA1 ASP 60 H 0.06 0.08 -0.40 -0.55 8.40 7.59 1iueA1 ASP 60 HA 0.05 0.12 0.52 -0.75 4.63 4.56 1iueA1 ASP 60 HB2 -0.03 0.12 0.06 -0.04 2.71 2.82 1iueA1 ASP 60 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 1iueA1 GLN 61 H -0.01 0.37 -0.31 -0.55 8.47 7.97 1iueA1 GLN 61 HA -0.04 -0.04 0.59 -0.75 4.36 4.12 1iueA1 GLN 61 HB2 0.01 -0.19 0.19 -0.04 2.15 2.12 1iueA1 GLN 61 HB3 -0.04 -0.03 0.14 -0.04 2.02 2.06 1iueA1 GLN 61 HG2 0.02 -0.09 0.02 -0.04 2.40 2.31 1iueA1 GLN 61 HG3 0.01 0.17 -0.02 -0.04 2.39 2.50 1iueA1 GLN 61 HE21 0.00 0.34 -0.27 -0.04 6.97 7.00 1iueA1 GLN 61 HE22 0.01 0.03 -0.26 -0.04 7.69 7.44 1iueA1 SER 62 H 0.04 0.30 0.37 -0.55 8.46 8.63 1iueA1 SER 62 HA 0.02 0.21 0.66 -0.75 4.49 4.62 1iueA1 SER 62 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1iueA1 SER 62 HB3 0.02 0.14 -0.20 -0.04 3.93 3.85 1iueA1 TYR 63 H 0.14 0.07 0.28 -0.55 8.29 8.22 1iueA1 TYR 63 HA -0.01 0.18 0.57 -0.75 4.56 4.54 1iueA1 TYR 63 HB2 -0.02 -0.05 -0.40 -0.04 3.06 2.55 1iueA1 TYR 63 HB3 -0.02 -0.04 -0.04 -0.04 2.98 2.84 1iueA1 TYR 63 HD2 -0.02 0.06 -0.17 -0.04 7.15 6.99 1iueA1 TYR 63 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.71 1iueA1 LEU 64 H 0.09 -0.03 -0.06 -0.55 8.37 7.83 1iueA1 LEU 64 HA -0.21 0.02 0.38 -0.75 4.35 3.79 1iueA1 LEU 64 HB2 0.03 0.03 -0.07 -0.04 1.64 1.58 1iueA1 LEU 64 HB3 0.02 0.04 -0.11 -0.04 1.64 1.55 1iueA1 LEU 64 HG 0.16 -0.11 -0.07 -0.04 1.64 1.57 1iueA1 LEU 64 HD13 0.11 0.01 -0.35 -0.04 0.93 0.66 1iueA1 LEU 64 HD23 0.11 0.01 -0.14 -0.04 0.89 0.83 1iueA1 ASP 65 H -0.13 0.04 0.16 -0.55 8.40 7.92 1iueA1 ASP 65 HA -0.07 0.29 0.68 -0.75 4.63 4.78 1iueA1 ASP 65 HB2 -0.06 -0.06 0.18 -0.04 2.71 2.73 1iueA1 ASP 65 HB3 -0.11 0.16 0.10 -0.04 2.70 2.81 1iueA1 GLU 66 H -0.02 0.22 0.14 -0.55 8.60 8.39 1iueA1 GLU 66 HA 0.00 0.11 0.34 -0.75 4.29 3.99 1iueA1 GLU 66 HB2 -0.01 0.06 0.13 -0.04 2.09 2.24 1iueA1 GLU 66 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 1iueA1 GLU 66 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 1iueA1 GLU 66 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 1iueA1 GLU 67 H -0.01 0.08 -0.19 -0.55 8.60 7.93 1iueA1 GLU 67 HA 0.01 0.12 0.41 -0.75 4.29 4.08 1iueA1 GLU 67 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1iueA1 GLU 67 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 1iueA1 GLU 67 HG2 0.01 0.04 -0.29 -0.04 2.34 2.06 1iueA1 GLU 67 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1iueA1 GLN 68 H -0.00 0.07 -0.24 -0.55 8.47 7.75 1iueA1 GLN 68 HA 0.12 0.15 0.44 -0.75 4.36 4.31 1iueA1 GLN 68 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 1iueA1 GLN 68 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.99 1iueA1 GLN 68 HG2 -0.08 0.13 0.00 -0.04 2.40 2.41 1iueA1 GLN 68 HG3 -0.05 -0.10 0.03 -0.04 2.39 2.22 1iueA1 GLN 68 HE21 -0.10 0.00 -0.05 -0.04 6.97 6.78 1iueA1 GLN 68 HE22 -0.11 0.14 -0.03 -0.04 7.69 7.64 1iueA1 ILE 69 H 0.04 0.44 -0.20 -0.55 8.25 7.98 1iueA1 ILE 69 HA 0.08 0.16 0.40 -0.75 4.18 4.06 1iueA1 ILE 69 HB 0.02 0.03 0.07 -0.04 1.89 1.97 1iueA1 ILE 69 HG12 0.04 0.00 -0.10 -0.04 1.49 1.39 1iueA1 ILE 69 HG13 0.02 0.06 -0.23 -0.04 1.21 1.03 1iueA1 ILE 69 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1iueA1 ILE 69 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.63 1iueA1 LYS 70 H 0.03 0.57 -0.15 -0.55 8.42 8.32 1iueA1 LYS 70 HA 0.01 0.02 0.40 -0.75 4.32 4.00 1iueA1 LYS 70 HB2 0.01 0.05 0.15 -0.04 1.87 2.05 1iueA1 LYS 70 HB3 0.02 0.11 0.09 -0.04 1.79 1.97 1iueA1 LYS 70 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 1iueA1 LYS 70 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1iueA1 LYS 70 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 1iueA1 LYS 70 HD3 0.01 0.01 0.08 -0.04 1.68 1.74 1iueA1 LYS 70 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1iueA1 LYS 70 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1iueA1 LYS 71 H 0.08 0.22 -0.56 -0.55 8.42 7.61 1iueA1 LYS 71 HA 0.01 0.09 0.55 -0.75 4.32 4.21 1iueA1 LYS 71 HB2 0.26 0.04 0.15 -0.04 1.87 2.29 1iueA1 LYS 71 HB3 0.15 -0.05 0.17 -0.04 1.79 2.01 1iueA1 LYS 71 HG2 0.06 -0.02 0.02 -0.04 1.46 1.47 1iueA1 LYS 71 HG3 0.07 0.13 0.04 -0.04 1.46 1.66 1iueA1 LYS 71 HD2 0.12 -0.05 -0.04 -0.04 1.69 1.68 1iueA1 LYS 71 HD3 0.17 -0.01 0.01 -0.04 1.68 1.81 1iueA1 LYS 71 HE2 0.05 0.02 -0.01 -0.04 2.99 3.00 1iueA1 LYS 71 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1iueA1 LYS 72 H -0.00 0.42 -0.78 -0.55 8.42 7.51 1iueA1 LYS 72 HA -0.04 0.09 0.29 -0.75 4.32 3.90 1iueA1 LYS 72 HB2 -0.20 0.16 0.14 -0.04 1.87 1.93 1iueA1 LYS 72 HB3 -0.10 -0.06 0.27 -0.04 1.79 1.85 1iueA1 LYS 72 HG2 -0.06 -0.02 -0.38 -0.04 1.46 0.96 1iueA1 LYS 72 HG3 -0.06 0.04 -0.02 -0.04 1.46 1.38 1iueA1 LYS 72 HD2 -0.03 0.10 0.02 -0.04 1.69 1.74 1iueA1 LYS 72 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1iueA1 LYS 72 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.94 1iueA1 LYS 72 HE3 -0.04 -0.09 0.04 -0.04 2.99 2.86 1iueA1 TYR 73 H 0.12 0.40 -0.10 -0.55 8.29 8.15 1iueA1 TYR 73 HA 0.02 0.24 0.85 -0.75 4.56 4.91 1iueA1 TYR 73 HB2 0.02 -0.01 -0.07 -0.04 3.06 2.96 1iueA1 TYR 73 HB3 0.03 -0.12 -0.02 -0.04 2.98 2.83 1iueA1 TYR 73 HD2 0.02 0.09 -0.05 -0.04 7.15 7.17 1iueA1 TYR 73 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.71 1iueA1 ILE 74 H 0.13 0.61 0.29 -0.55 8.25 8.73 1iueA1 ILE 74 HA 0.06 0.16 0.67 -0.75 4.18 4.32 1iueA1 ILE 74 HB 0.02 -0.06 -0.17 -0.04 1.89 1.63 1iueA1 ILE 74 HG12 0.03 -0.13 -0.31 -0.04 1.49 1.03 1iueA1 ILE 74 HG13 0.01 0.02 -0.30 -0.04 1.21 0.90 1iueA1 ILE 74 HG23 0.02 0.04 -0.39 -0.04 0.93 0.56 1iueA1 ILE 74 HD13 0.01 0.09 -0.36 -0.04 0.88 0.58 1iueA1 LEU 75 H 0.01 0.27 0.02 -0.55 8.37 8.12 1iueA1 LEU 75 HA -0.00 0.16 0.64 -0.75 4.35 4.39 1iueA1 LEU 75 HB2 -0.04 0.06 0.13 -0.04 1.64 1.75 1iueA1 LEU 75 HB3 -0.04 -0.15 -0.03 -0.04 1.64 1.38 1iueA1 LEU 75 HG 0.06 0.05 -0.11 -0.04 1.64 1.60 1iueA1 LEU 75 HD13 0.07 -0.02 0.02 -0.04 0.93 0.97 1iueA1 LEU 75 HD23 0.05 0.02 -0.21 -0.04 0.89 0.71 1iueA1 LEU 76 H -0.02 0.48 0.00 -0.55 8.37 8.28 1iueA1 LEU 76 HA -0.05 0.10 0.29 -0.75 4.35 3.95 1iueA1 LEU 76 HB2 -0.03 0.08 0.04 -0.04 1.64 1.69 1iueA1 LEU 76 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.51 1iueA1 LEU 76 HG -0.00 0.14 -0.01 -0.04 1.64 1.73 1iueA1 LEU 76 HD13 0.00 0.02 -0.09 -0.04 0.93 0.82 1iueA1 LEU 76 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.65 1iueA1 CYS 77 H -0.10 0.04 -0.31 -0.55 8.50 7.57 1iueA1 CYS 77 HA -0.14 0.07 0.42 -0.75 4.58 4.18 1iueA1 CYS 77 HB2 -0.14 0.18 0.04 -0.04 2.97 3.01 1iueA1 CYS 77 HB3 -0.08 -0.04 0.05 -0.04 2.97 2.86 1iueA1 THR 78 H -0.31 0.32 -0.45 -0.55 8.28 7.29 1iueA1 THR 78 HA -2.07 0.25 0.70 -0.75 4.39 2.51 1iueA1 THR 78 HB -0.35 -0.02 -0.06 -0.04 4.32 3.85 1iueA1 THR 78 HG23 -0.36 0.03 -0.47 -0.04 1.22 0.38 1iueA1 CYS 79 H -0.26 0.19 -0.15 -0.55 8.50 7.74 1iueA1 CYS 79 HA -0.06 0.26 1.05 -0.75 4.58 5.08 1iueA1 CYS 79 HB2 -0.05 0.06 -0.25 -0.04 2.97 2.69 1iueA1 CYS 79 HB3 -0.02 -0.10 0.02 -0.04 2.97 2.83 1iueA1 TYR 80 H 0.16 0.64 0.26 -0.55 8.29 8.80 1iueA1 TYR 80 HA 0.11 0.33 0.80 -0.75 4.56 5.04 1iueA1 TYR 80 HB2 0.06 -0.17 0.17 -0.04 3.06 3.08 1iueA1 TYR 80 HB3 0.04 0.37 0.08 -0.04 2.98 3.43 1iueA1 TYR 80 HD2 0.02 0.09 -0.16 -0.04 7.15 7.06 1iueA1 TYR 80 HE2 -0.13 0.01 -0.30 -0.04 6.85 6.39 1iueA1 PRO 81 HA 0.05 0.08 0.69 -0.51 4.44 4.75 1iueA1 PRO 81 HB2 0.12 0.08 -0.02 -0.04 2.28 2.42 1iueA1 PRO 81 HB3 0.10 -0.05 -0.01 -0.04 2.02 2.02 1iueA1 PRO 81 HG2 0.26 0.00 -0.11 -0.04 2.03 2.14 1iueA1 PRO 81 HG3 0.16 -0.01 -0.16 -0.04 2.03 1.98 1iueA1 PRO 81 HD2 0.21 0.29 0.27 -0.04 3.68 4.41 1iueA1 PRO 81 HD3 0.15 0.07 0.15 -0.04 3.65 3.98 1iueA1 LYS 82 H -0.11 0.69 0.29 -0.55 8.42 8.73 1iueA1 LYS 82 HA -0.04 0.23 0.83 -0.75 4.32 4.58 1iueA1 LYS 82 HB2 -0.07 -0.07 -0.38 -0.04 1.87 1.31 1iueA1 LYS 82 HB3 -0.07 -0.02 0.05 -0.04 1.79 1.71 1iueA1 LYS 82 HG2 0.04 -0.04 -0.56 -0.04 1.46 0.86 1iueA1 LYS 82 HG3 0.01 -0.03 -0.26 -0.04 1.46 1.14 1iueA1 LYS 82 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1iueA1 LYS 82 HD3 0.07 0.14 0.07 -0.04 1.68 1.91 1iueA1 LYS 82 HE2 -0.00 0.09 -0.12 -0.04 2.99 2.92 1iueA1 LYS 82 HE3 -0.03 -0.10 -0.08 -0.04 2.99 2.75 1iueA1 SER 83 H -0.60 0.33 0.10 -0.55 8.46 7.75 1iueA1 SER 83 HA -1.29 0.07 0.34 -0.75 4.49 2.86 1iueA1 SER 83 HB2 -0.20 -0.04 0.22 -0.04 3.95 3.90 1iueA1 SER 83 HB3 -0.26 0.19 -0.07 -0.04 3.93 3.74 1iueA1 ASP 84 H -0.07 0.10 0.18 -0.55 8.40 8.07 1iueA1 ASP 84 HA 0.09 0.08 0.56 -0.75 4.63 4.61 1iueA1 ASP 84 HB2 0.03 -0.05 0.16 -0.04 2.71 2.81 1iueA1 ASP 84 HB3 0.04 0.11 0.09 -0.04 2.70 2.89 1iueA1 CYS 85 H 0.04 0.41 0.37 -0.55 8.50 8.77 1iueA1 CYS 85 HA -0.01 0.32 0.99 -0.75 4.58 5.13 1iueA1 CYS 85 HB2 0.02 -0.09 0.00 -0.04 2.97 2.87 1iueA1 CYS 85 HB3 0.00 -0.01 -0.07 -0.04 2.97 2.85 1iueA1 VAL 86 H -0.00 0.61 0.32 -0.55 8.24 8.62 1iueA1 VAL 86 HA 0.01 0.20 1.01 -0.75 4.13 4.60 1iueA1 VAL 86 HB -0.00 -0.10 0.23 -0.04 2.12 2.20 1iueA1 VAL 86 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 1iueA1 VAL 86 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 1iueA1 ILE 87 H 0.02 0.81 0.33 -0.55 8.25 8.86 1iueA1 ILE 87 HA 0.00 0.21 1.20 -0.75 4.18 4.84 1iueA1 ILE 87 HB 0.03 -0.02 -0.03 -0.04 1.89 1.82 1iueA1 ILE 87 HG12 0.00 0.05 -0.22 -0.04 1.49 1.28 1iueA1 ILE 87 HG13 0.01 -0.09 -0.47 -0.04 1.21 0.62 1iueA1 ILE 87 HG23 0.02 -0.00 -0.32 -0.04 0.93 0.58 1iueA1 ILE 87 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 1iueA1 GLU 88 H 0.00 0.67 0.38 -0.55 8.60 9.11 1iueA1 GLU 88 HA 0.04 0.23 0.98 -0.75 4.29 4.78 1iueA1 GLU 88 HB2 0.01 -0.07 0.21 -0.04 2.09 2.20 1iueA1 GLU 88 HB3 0.03 0.10 0.09 -0.04 1.99 2.18 1iueA1 GLU 88 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1iueA1 GLU 88 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.28 1iueA1 THR 89 H 0.10 0.51 0.16 -0.55 8.28 8.50 1iueA1 THR 89 HA 0.06 0.11 0.84 -0.75 4.39 4.65 1iueA1 THR 89 HB 0.02 -0.09 0.16 -0.04 4.32 4.37 1iueA1 THR 89 HG23 0.06 0.02 -0.17 -0.04 1.22 1.10 1iueA1 HIS 90 H -0.11 0.16 0.21 -0.55 8.41 8.13 1iueA1 HIS 90 HA 0.02 0.01 0.43 -0.75 4.63 4.34 1iueA1 HIS 90 HB2 0.02 0.20 0.05 -0.04 3.26 3.50 1iueA1 HIS 90 HB3 0.02 -0.03 0.24 -0.04 3.20 3.39 1iueA1 HIS 90 HD2 0.00 0.01 0.06 -0.04 6.97 7.00 1iueA1 HIS 90 HE1 0.02 0.14 0.07 -0.04 7.75 7.94 1iueA1 LYS 91 H 0.08 0.52 -0.06 -0.55 8.42 8.40 1iueA1 LYS 91 HA 0.12 0.21 0.78 -0.75 4.32 4.67 1iueA1 LYS 91 HB2 0.19 0.01 -0.34 -0.04 1.87 1.68 1iueA1 LYS 91 HB3 0.31 -0.05 -0.04 -0.04 1.79 1.97 1iueA1 LYS 91 HG2 0.10 0.12 -0.52 -0.04 1.46 1.13 1iueA1 LYS 91 HG3 0.09 0.01 -0.17 -0.04 1.46 1.35 1iueA1 LYS 91 HD2 0.14 -0.06 -0.07 -0.04 1.69 1.66 1iueA1 LYS 91 HD3 0.11 0.05 -0.13 -0.04 1.68 1.67 1iueA1 LYS 91 HE2 0.06 0.09 -0.13 -0.04 2.99 2.97 1iueA1 LYS 91 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.90 1iueA1 GLU 92 H 0.04 0.16 -0.20 -0.55 8.60 8.06 1iueA1 GLU 92 HA 0.00 0.07 0.36 -0.75 4.29 3.97 1iueA1 GLU 92 HB2 -0.03 0.13 0.10 -0.04 2.09 2.25 1iueA1 GLU 92 HB3 -0.01 -0.01 0.07 -0.04 1.99 1.99 1iueA1 GLU 92 HG2 -0.04 0.03 -0.36 -0.04 2.34 1.93 1iueA1 GLU 92 HG3 -0.05 -0.02 -0.08 -0.04 2.34 2.15 1iueA1 ASP 93 H 0.04 0.16 -0.18 -0.55 8.40 7.87 1iueA1 ASP 93 HA 0.07 0.07 0.39 -0.75 4.63 4.41 1iueA1 ASP 93 HB2 0.05 0.04 0.04 -0.04 2.71 2.79 1iueA1 ASP 93 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 1iueA1 GLU 94 H 0.08 0.09 -0.30 -0.55 8.60 7.92 1iueA1 GLU 94 HA 0.07 0.08 0.26 -0.75 4.29 3.94 1iueA1 GLU 94 HB2 0.11 -0.03 0.05 -0.04 2.09 2.18 1iueA1 GLU 94 HB3 0.19 0.09 0.00 -0.04 1.99 2.23 1iueA1 GLU 94 HG2 0.19 0.03 -0.19 -0.04 2.34 2.33 1iueA1 GLU 94 HG3 0.10 -0.01 -0.03 -0.04 2.34 2.36 1iueA1 LEU 95 H -0.01 0.50 -0.30 -0.55 8.37 8.01 1iueA1 LEU 95 HA -0.51 0.04 0.32 -0.75 4.35 3.45 1iueA1 LEU 95 HB2 -0.37 0.04 0.03 -0.04 1.64 1.31 1iueA1 LEU 95 HB3 -0.10 0.11 0.13 -0.04 1.64 1.74 1iueA1 LEU 95 HG -0.72 -0.00 -0.03 -0.04 1.64 0.85 1iueA1 LEU 95 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 1iueA1 LEU 95 HD23 -0.07 -0.01 -0.22 -0.04 0.89 0.55 1iueA1 HIS 96 H 0.07 0.55 -0.11 -0.55 8.41 8.38 1iueA1 HIS 96 HA -0.03 -0.04 0.38 -0.75 4.63 4.19 1iueA1 HIS 96 HB2 -0.02 -0.06 0.09 -0.04 3.26 3.23 1iueA1 HIS 96 HB3 -0.01 0.08 0.18 -0.04 3.20 3.41 1iueA1 HIS 96 HD2 -0.00 0.01 -0.12 -0.04 6.97 6.82 1iueA1 HIS 96 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 1iueA1 ASP 97 H 0.03 0.65 -0.26 -0.55 8.40 8.28 1iueA1 ASP 97 HA -0.16 0.12 0.75 -0.75 4.63 4.59 1iueA1 ASP 97 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 1iueA1 ASP 97 HB3 -0.00 -0.06 0.16 -0.04 2.70 2.76 1iueA1 MET 98 H -0.09 0.36 -0.55 -0.55 8.47 7.65 1iueA1 MET 98 HA 0.01 0.12 0.31 -0.75 4.52 4.20 1iueA1 MET 98 HB2 -0.06 0.00 0.07 -0.04 2.15 2.12 1iueA1 MET 98 HB3 -0.00 -0.08 0.05 -0.04 2.03 1.96 1iueA1 MET 98 HG2 0.04 -0.02 -0.02 -0.04 2.63 2.59 1iueA1 MET 98 HG3 -0.12 0.33 0.17 -0.04 2.56 2.90 1iueA1 MET 98 HE3 -0.15 0.01 0.03 -0.04 2.10 1.95