============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 11 0.840 15.307 4.521 -1.737 -99.200 -91.000 TYR 29 0.840 20.835 18.162 -2.579 -99.200 -91.000 HIS 57 0.900 20.140 24.491 6.251 -99.200 -91.000 HIS 61 0.900 17.752 29.093 4.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3uA1 THR 6 HA 0.01 -0.05 0.39 -0.75 4.39 3.98 1t3uA1 THR 6 HB 0.01 0.05 -0.06 -0.04 4.32 4.28 1t3uA1 THR 6 HG23 0.01 -0.02 0.02 -0.04 1.22 1.18 1t3uA1 LEU 7 H 0.02 0.55 0.26 -0.55 8.37 8.65 1t3uA1 LEU 7 HA 0.02 0.19 0.99 -0.75 4.35 4.79 1t3uA1 LEU 7 HB2 0.01 0.01 -0.06 -0.04 1.64 1.57 1t3uA1 LEU 7 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 1t3uA1 LEU 7 HG 0.02 -0.02 -0.47 -0.04 1.64 1.14 1t3uA1 LEU 7 HD13 0.02 -0.05 0.00 -0.04 0.93 0.86 1t3uA1 LEU 7 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.69 1t3uA1 THR 8 H 0.02 0.22 0.16 -0.55 8.28 8.14 1t3uA1 THR 8 HA 0.05 0.41 1.21 -0.75 4.39 5.31 1t3uA1 THR 8 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 1t3uA1 THR 8 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 1t3uA1 VAL 9 H 0.09 0.53 0.31 -0.55 8.24 8.62 1t3uA1 VAL 9 HA 0.04 0.18 0.95 -0.75 4.13 4.55 1t3uA1 VAL 9 HB 0.04 0.02 0.02 -0.04 2.12 2.16 1t3uA1 VAL 9 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.73 1t3uA1 VAL 9 HG23 0.05 0.01 -0.08 -0.04 0.95 0.88 1t3uA1 GLN 10 H 0.05 0.19 0.14 -0.55 8.47 8.31 1t3uA1 GLN 10 HA 0.12 0.29 1.04 -0.75 4.36 5.05 1t3uA1 GLN 10 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 1t3uA1 GLN 10 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.98 1t3uA1 GLN 10 HG2 0.04 0.02 -0.17 -0.04 2.40 2.25 1t3uA1 GLN 10 HG3 0.03 -0.01 -0.12 -0.04 2.39 2.25 1t3uA1 GLN 10 HE21 0.01 0.00 -0.25 -0.04 6.97 6.70 1t3uA1 GLN 10 HE22 0.01 0.01 -0.18 -0.04 7.69 7.49 1t3uA1 ILE 11 H 0.22 0.61 0.16 -0.55 8.25 8.70 1t3uA1 ILE 11 HA 0.05 0.14 0.96 -0.75 4.18 4.58 1t3uA1 ILE 11 HB 0.04 0.00 0.05 -0.04 1.89 1.95 1t3uA1 ILE 11 HG12 -0.01 0.16 -0.04 -0.04 1.49 1.56 1t3uA1 ILE 11 HG13 0.03 -0.14 -0.59 -0.04 1.21 0.47 1t3uA1 ILE 11 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1t3uA1 ILE 11 HD13 -0.22 -0.01 -0.07 -0.04 0.88 0.54 1t3uA1 LEU 12 H 0.04 0.18 0.10 -0.55 8.37 8.15 1t3uA1 LEU 12 HA 0.03 0.06 0.39 -0.75 4.35 4.07 1t3uA1 LEU 12 HB2 0.04 0.04 -0.12 -0.04 1.64 1.55 1t3uA1 LEU 12 HB3 0.07 0.10 0.13 -0.04 1.64 1.89 1t3uA1 LEU 12 HG 0.02 0.03 0.01 -0.04 1.64 1.66 1t3uA1 LEU 12 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1t3uA1 LEU 12 HD23 0.01 0.03 0.06 -0.04 0.89 0.95 1t3uA1 ASP 13 H 0.04 0.08 -0.06 -0.55 8.40 7.91 1t3uA1 ASP 13 HA 0.02 -0.02 0.26 -0.75 4.63 4.14 1t3uA1 ASP 13 HB2 0.02 0.26 -0.01 -0.04 2.71 2.94 1t3uA1 ASP 13 HB3 0.01 -0.04 0.14 -0.04 2.70 2.77 1t3uA1 LYS 14 H 0.08 0.21 -0.78 -0.55 8.42 7.37 1t3uA1 LYS 14 HA -0.04 0.16 0.91 -0.75 4.32 4.60 1t3uA1 LYS 14 HB2 0.13 0.17 0.01 -0.04 1.87 2.13 1t3uA1 LYS 14 HB3 -0.23 -0.03 0.01 -0.04 1.79 1.50 1t3uA1 LYS 14 HG2 -0.03 0.04 -0.04 -0.04 1.46 1.38 1t3uA1 LYS 14 HG3 0.03 0.15 -0.17 -0.04 1.46 1.42 1t3uA1 LYS 14 HD2 0.05 0.00 -0.02 -0.04 1.69 1.68 1t3uA1 LYS 14 HD3 -0.10 -0.03 0.00 -0.04 1.68 1.52 1t3uA1 LYS 14 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 1t3uA1 LYS 14 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1t3uA1 GLU 15 H -0.16 0.19 0.14 -0.55 8.60 8.23 1t3uA1 GLU 15 HA 0.05 0.23 1.07 -0.75 4.29 4.88 1t3uA1 GLU 15 HB2 -0.05 -0.03 0.02 -0.04 2.09 2.00 1t3uA1 GLU 15 HB3 -0.05 -0.00 -0.09 -0.04 1.99 1.80 1t3uA1 GLU 15 HG2 0.02 0.05 -0.14 -0.04 2.34 2.23 1t3uA1 GLU 15 HG3 0.01 -0.03 -0.17 -0.04 2.34 2.12 1t3uA1 TYR 16 H 0.19 0.70 0.33 -0.55 8.29 8.96 1t3uA1 TYR 16 HA 0.01 0.17 1.04 -0.75 4.56 5.02 1t3uA1 TYR 16 HB2 0.01 -0.02 0.09 -0.04 3.06 3.10 1t3uA1 TYR 16 HB3 0.01 0.01 -0.06 -0.04 2.98 2.90 1t3uA1 TYR 16 HD2 0.01 0.01 -0.11 -0.04 7.15 7.01 1t3uA1 TYR 16 HE2 0.01 0.08 -0.08 -0.04 6.85 6.82 1t3uA1 CYS 17 H 0.06 0.21 0.13 -0.55 8.50 8.36 1t3uA1 CYS 17 HA 0.05 0.23 0.94 -0.75 4.58 5.04 1t3uA1 CYS 17 HB2 0.02 0.00 -0.02 -0.04 2.97 2.93 1t3uA1 CYS 17 HB3 0.02 -0.03 0.14 -0.04 2.97 3.05 1t3uA1 ILE 18 H 0.04 0.85 0.35 -0.55 8.25 8.94 1t3uA1 ILE 18 HA 0.04 0.21 1.05 -0.75 4.18 4.72 1t3uA1 ILE 18 HB 0.02 0.02 0.04 -0.04 1.89 1.93 1t3uA1 ILE 18 HG12 0.04 0.15 -0.01 -0.04 1.49 1.63 1t3uA1 ILE 18 HG13 0.02 -0.10 -0.24 -0.04 1.21 0.84 1t3uA1 ILE 18 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.70 1t3uA1 ILE 18 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1t3uA1 ASN 19 H 0.02 0.20 0.18 -0.55 8.53 8.38 1t3uA1 ASN 19 HA 0.01 0.16 0.91 -0.75 4.76 5.09 1t3uA1 ASN 19 HB2 0.01 -0.02 0.15 -0.04 2.88 2.98 1t3uA1 ASN 19 HB3 0.01 0.02 -0.00 -0.04 2.79 2.77 1t3uA1 ASN 19 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 1t3uA1 ASN 19 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1t3uA1 CYS 20 H 0.01 0.34 0.17 -0.55 8.50 8.47 1t3uA1 CYS 20 HA 0.00 0.12 0.55 -0.75 4.58 4.50 1t3uA1 CYS 20 HB2 -0.00 -0.01 0.01 -0.04 2.97 2.93 1t3uA1 CYS 20 HB3 0.00 0.08 -0.33 -0.04 2.97 2.69 1t3uA1 PRO 21 HA 0.00 0.11 0.46 -0.51 4.44 4.50 1t3uA1 PRO 21 HB2 -0.00 -0.07 0.01 -0.04 2.28 2.17 1t3uA1 PRO 21 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1t3uA1 PRO 21 HG2 -0.00 0.08 0.06 -0.04 2.03 2.13 1t3uA1 PRO 21 HG3 -0.00 0.09 0.06 -0.04 2.03 2.14 1t3uA1 PRO 21 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 1t3uA1 PRO 21 HD3 -0.00 0.19 0.17 -0.04 3.65 3.97 1t3uA1 ASP 22 H 0.00 0.19 0.21 -0.55 8.40 8.26 1t3uA1 ASP 22 HA 0.00 0.15 0.47 -0.75 4.63 4.50 1t3uA1 ASP 22 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 1t3uA1 ASP 22 HB3 0.00 0.03 0.09 -0.04 2.70 2.79 1t3uA1 ASP 23 H -0.00 0.07 -0.21 -0.55 8.40 7.71 1t3uA1 ASP 23 HA -0.00 0.14 0.44 -0.75 4.63 4.46 1t3uA1 ASP 23 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.70 1t3uA1 ASP 23 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.68 1t3uA1 GLU 24 H -0.00 0.37 -0.69 -0.55 8.60 7.74 1t3uA1 GLU 24 HA -0.00 0.20 0.93 -0.75 4.29 4.66 1t3uA1 GLU 24 HB2 -0.00 0.13 -0.01 -0.04 2.09 2.16 1t3uA1 GLU 24 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 1t3uA1 GLU 24 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.28 1t3uA1 GLU 24 HG3 -0.01 -0.05 -0.27 -0.04 2.34 1.97 1t3uA1 ARG 25 H 0.00 0.29 -0.08 -0.55 8.46 8.12 1t3uA1 ARG 25 HA 0.00 0.04 0.27 -0.75 4.34 3.90 1t3uA1 ARG 25 HB2 0.00 0.00 0.14 -0.04 1.90 2.00 1t3uA1 ARG 25 HB3 0.00 -0.02 0.16 -0.04 1.80 1.91 1t3uA1 ARG 25 HG2 0.01 -0.02 -0.18 -0.04 1.67 1.43 1t3uA1 ARG 25 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.58 1t3uA1 ARG 25 HD2 0.01 0.02 0.04 -0.04 3.22 3.24 1t3uA1 ARG 25 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1t3uA1 ALA 26 H 0.00 0.18 -0.10 -0.55 8.40 7.94 1t3uA1 ALA 26 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1t3uA1 ALA 26 HB3 0.00 0.02 0.04 -0.04 1.41 1.44 1t3uA1 ASN 27 H -0.00 0.15 -0.29 -0.55 8.53 7.84 1t3uA1 ASN 27 HA -0.01 0.03 0.44 -0.75 4.76 4.47 1t3uA1 ASN 27 HB2 -0.01 0.08 0.15 -0.04 2.88 3.07 1t3uA1 ASN 27 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.70 1t3uA1 ASN 27 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1t3uA1 ASN 27 HD22 -0.01 0.07 0.07 -0.04 7.74 7.83 1t3uA1 LEU 28 H -0.00 0.73 -0.06 -0.55 8.37 8.48 1t3uA1 LEU 28 HA -0.02 0.04 0.55 -0.75 4.35 4.16 1t3uA1 LEU 28 HB2 -0.00 0.11 -0.00 -0.04 1.64 1.70 1t3uA1 LEU 28 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.51 1t3uA1 LEU 28 HG -0.01 0.01 -0.06 -0.04 1.64 1.54 1t3uA1 LEU 28 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.77 1t3uA1 LEU 28 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1t3uA1 GLU 29 H 0.00 0.56 -0.18 -0.55 8.60 8.43 1t3uA1 GLU 29 HA 0.01 0.01 0.44 -0.75 4.29 3.99 1t3uA1 GLU 29 HB2 0.01 0.16 0.12 -0.04 2.09 2.34 1t3uA1 GLU 29 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1t3uA1 GLU 29 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.23 1t3uA1 GLU 29 HG3 0.01 0.23 -0.09 -0.04 2.34 2.44 1t3uA1 SER 30 H 0.00 0.39 -0.33 -0.55 8.46 7.97 1t3uA1 SER 30 HA 0.03 0.05 0.54 -0.75 4.49 4.35 1t3uA1 SER 30 HB2 -0.00 0.19 0.16 -0.04 3.95 4.26 1t3uA1 SER 30 HB3 0.02 -0.05 0.05 -0.04 3.93 3.91 1t3uA1 ALA 31 H -0.01 0.34 -0.21 -0.55 8.40 7.98 1t3uA1 ALA 31 HA -0.03 0.03 0.43 -0.75 4.34 4.01 1t3uA1 ALA 31 HB3 -0.04 0.06 0.12 -0.04 1.41 1.50 1t3uA1 ALA 32 H 0.01 0.41 -0.26 -0.55 8.40 8.02 1t3uA1 ALA 32 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1t3uA1 ALA 32 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1t3uA1 ARG 33 H 0.04 0.47 -0.18 -0.55 8.46 8.24 1t3uA1 ARG 33 HA 0.03 0.02 0.42 -0.75 4.34 4.05 1t3uA1 ARG 33 HB2 0.05 0.10 0.22 -0.04 1.90 2.22 1t3uA1 ARG 33 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 1t3uA1 ARG 33 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 1t3uA1 ARG 33 HG3 0.02 0.07 0.10 -0.04 1.67 1.83 1t3uA1 ARG 33 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 1t3uA1 ARG 33 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1t3uA1 TYR 34 H 0.16 0.49 -0.27 -0.55 8.29 8.11 1t3uA1 TYR 34 HA -0.00 0.01 0.48 -0.75 4.56 4.29 1t3uA1 TYR 34 HB2 -0.00 0.01 0.12 -0.04 3.06 3.14 1t3uA1 TYR 34 HB3 -0.01 0.12 0.20 -0.04 2.98 3.25 1t3uA1 TYR 34 HD2 -0.00 0.04 -0.18 -0.04 7.15 6.97 1t3uA1 TYR 34 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 1t3uA1 LEU 35 H 0.18 0.57 -0.10 -0.55 8.37 8.48 1t3uA1 LEU 35 HA 0.13 -0.00 0.38 -0.75 4.35 4.11 1t3uA1 LEU 35 HB2 0.03 0.09 0.22 -0.04 1.64 1.93 1t3uA1 LEU 35 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 1t3uA1 LEU 35 HG 0.11 0.09 0.07 -0.04 1.64 1.87 1t3uA1 LEU 35 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 1t3uA1 LEU 35 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1t3uA1 ASP 36 H 0.02 0.71 -0.01 -0.55 8.40 8.58 1t3uA1 ASP 36 HA 0.01 -0.05 0.36 -0.75 4.63 4.19 1t3uA1 ASP 36 HB2 0.02 0.05 0.24 -0.04 2.71 2.97 1t3uA1 ASP 36 HB3 0.01 0.08 0.19 -0.04 2.70 2.94 1t3uA1 GLY 37 H -0.03 0.48 -0.20 -0.55 8.43 8.13 1t3uA1 GLY 37 HA2 -0.04 -0.02 0.48 -0.51 4.01 3.92 1t3uA1 GLY 37 HA3 -0.07 -0.01 0.35 -0.51 4.01 3.77 1t3uA1 LYS 38 H -0.19 0.66 -0.04 -0.55 8.42 8.29 1t3uA1 LYS 38 HA -0.15 -0.06 0.30 -0.75 4.32 3.65 1t3uA1 LYS 38 HB2 -0.47 0.11 0.18 -0.04 1.87 1.65 1t3uA1 LYS 38 HB3 -0.11 0.10 0.22 -0.04 1.79 1.96 1t3uA1 LYS 38 HG2 -0.08 -0.03 0.12 -0.04 1.46 1.43 1t3uA1 LYS 38 HG3 -0.08 -0.04 0.17 -0.04 1.46 1.48 1t3uA1 LYS 38 HD2 -0.17 -0.01 0.06 -0.04 1.69 1.53 1t3uA1 LYS 38 HD3 -0.40 -0.00 0.04 -0.04 1.68 1.28 1t3uA1 LYS 38 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 1t3uA1 LYS 38 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.93 1t3uA1 ARG 40 HA -0.01 -0.14 0.37 -0.75 4.34 3.80 1t3uA1 ARG 40 HB2 -0.02 0.14 0.17 -0.04 1.90 2.15 1t3uA1 ARG 40 HB3 -0.01 -0.10 0.05 -0.04 1.80 1.70 1t3uA1 ARG 40 HG2 -0.00 -0.12 0.13 -0.04 1.67 1.63 1t3uA1 ARG 40 HG3 -0.01 0.39 0.23 -0.04 1.67 2.24 1t3uA1 ARG 40 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1t3uA1 ARG 40 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1t3uA1 GLU 41 H -0.04 0.61 -1.11 -0.55 8.60 7.51 1t3uA1 GLU 41 HA -0.02 -0.00 0.43 -0.75 4.29 3.94 1t3uA1 GLU 41 HB2 -0.06 0.16 0.10 -0.04 2.09 2.26 1t3uA1 GLU 41 HB3 -0.04 0.05 0.12 -0.04 1.99 2.07 1t3uA1 GLU 41 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1t3uA1 GLU 41 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.27 1t3uA1 ILE 42 H -0.03 0.66 0.37 -0.55 8.25 8.70 1t3uA1 ILE 42 HA -0.01 0.02 0.48 -0.75 4.18 3.91 1t3uA1 ILE 42 HB -0.01 0.05 0.10 -0.04 1.89 1.98 1t3uA1 ILE 42 HG12 -0.02 -0.09 0.07 -0.04 1.49 1.41 1t3uA1 ILE 42 HG13 -0.03 0.14 0.19 -0.04 1.21 1.47 1t3uA1 ILE 42 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.82 1t3uA1 ILE 42 HD13 -0.01 -0.01 0.10 -0.04 0.88 0.93 1t3uA1 ARG 43 H -0.01 0.21 -0.21 -0.55 8.46 7.90 1t3uA1 ARG 43 HA -0.00 0.03 0.40 -0.75 4.34 4.02 1t3uA1 ARG 43 HB2 -0.00 0.07 0.12 -0.04 1.90 2.04 1t3uA1 ARG 43 HB3 -0.00 0.06 -0.00 -0.04 1.80 1.82 1t3uA1 ARG 43 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 1t3uA1 ARG 43 HG3 0.00 0.01 0.02 -0.04 1.67 1.67 1t3uA1 ARG 43 HD2 0.00 0.02 -0.05 -0.04 3.22 3.16 1t3uA1 ARG 43 HD3 0.00 -0.07 0.00 -0.04 3.22 3.11 1t3uA1 SER 44 H -0.01 0.55 -0.21 -0.55 8.46 8.25 1t3uA1 SER 44 HA -0.00 0.03 0.50 -0.75 4.49 4.27 1t3uA1 SER 44 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 1t3uA1 SER 44 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 1t3uA1 SER 45 H -0.01 0.33 -0.57 -0.55 8.46 7.67 1t3uA1 SER 45 HA -0.01 0.09 0.63 -0.75 4.49 4.45 1t3uA1 SER 45 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1t3uA1 SER 45 HB3 -0.01 0.18 0.15 -0.04 3.93 4.21 1t3uA1 GLY 46 H -0.00 0.35 -0.20 -0.55 8.43 8.03 1t3uA1 GLY 46 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 1t3uA1 GLY 46 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 1t3uA1 LYS 47 H -0.00 0.11 -0.26 -0.55 8.42 7.72 1t3uA1 LYS 47 HA -0.00 0.21 0.88 -0.75 4.32 4.66 1t3uA1 LYS 47 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 1t3uA1 LYS 47 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.79 1t3uA1 LYS 47 HG2 -0.00 0.07 -0.19 -0.04 1.46 1.30 1t3uA1 LYS 47 HG3 -0.01 0.13 -0.18 -0.04 1.46 1.36 1t3uA1 LYS 47 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1t3uA1 LYS 47 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 1t3uA1 LYS 47 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1t3uA1 LYS 47 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1t3uA1 VAL 48 H -0.00 0.14 -0.08 -0.55 8.24 7.75 1t3uA1 VAL 48 HA -0.00 0.14 0.80 -0.75 4.13 4.31 1t3uA1 VAL 48 HB -0.00 -0.01 -0.00 -0.04 2.12 2.07 1t3uA1 VAL 48 HG13 0.00 0.04 -0.37 -0.04 0.97 0.60 1t3uA1 VAL 48 HG23 -0.00 0.00 -0.21 -0.04 0.95 0.70 1t3uA1 ILE 49 H -0.00 0.18 0.03 -0.55 8.25 7.91 1t3uA1 ILE 49 HA 0.00 0.09 0.58 -0.75 4.18 4.10 1t3uA1 ILE 49 HB 0.00 -0.00 0.08 -0.04 1.89 1.93 1t3uA1 ILE 49 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.36 1t3uA1 ILE 49 HG13 -0.00 0.02 -0.04 -0.04 1.21 1.15 1t3uA1 ILE 49 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 1t3uA1 ILE 49 HD13 -0.00 0.03 -0.19 -0.04 0.88 0.68 1t3uA1 GLY 50 H 0.00 0.14 0.10 -0.55 8.43 8.13 1t3uA1 GLY 50 HA2 0.01 -0.00 0.43 -0.51 4.01 3.94 1t3uA1 GLY 50 HA3 0.01 0.17 0.79 -0.51 4.01 4.47 1t3uA1 ALA 51 H 0.01 0.18 0.17 -0.55 8.40 8.21 1t3uA1 ALA 51 HA 0.01 0.15 0.44 -0.75 4.34 4.19 1t3uA1 ALA 51 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1t3uA1 ASP 52 H 0.01 0.08 -0.10 -0.55 8.40 7.85 1t3uA1 ASP 52 HA 0.02 0.10 0.36 -0.75 4.63 4.37 1t3uA1 ASP 52 HB2 0.02 0.05 0.03 -0.04 2.71 2.76 1t3uA1 ASP 52 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 1t3uA1 ARG 53 H 0.01 0.09 -0.47 -0.55 8.46 7.53 1t3uA1 ARG 53 HA 0.01 0.03 0.40 -0.75 4.34 4.02 1t3uA1 ARG 53 HB2 0.01 0.01 0.07 -0.04 1.90 1.94 1t3uA1 ARG 53 HB3 0.00 0.06 -0.26 -0.04 1.80 1.56 1t3uA1 ARG 53 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 1t3uA1 ARG 53 HG3 0.00 -0.06 0.04 -0.04 1.67 1.62 1t3uA1 ARG 53 HD2 0.00 -0.08 0.04 -0.04 3.22 3.14 1t3uA1 ARG 53 HD3 0.00 0.10 0.08 -0.04 3.22 3.36 1t3uA1 VAL 54 H 0.01 0.35 -0.28 -0.55 8.24 7.78 1t3uA1 VAL 54 HA 0.00 0.05 0.38 -0.75 4.13 3.81 1t3uA1 VAL 54 HB 0.01 0.05 0.11 -0.04 2.12 2.25 1t3uA1 VAL 54 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1t3uA1 VAL 54 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 1t3uA1 ALA 55 H 0.02 0.36 -0.21 -0.55 8.40 8.02 1t3uA1 ALA 55 HA 0.01 0.05 0.38 -0.75 4.34 4.03 1t3uA1 ALA 55 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1t3uA1 VAL 56 H 0.01 0.44 -0.22 -0.55 8.24 7.92 1t3uA1 VAL 56 HA 0.01 -0.01 0.30 -0.75 4.13 3.67 1t3uA1 VAL 56 HB 0.01 0.13 0.14 -0.04 2.12 2.36 1t3uA1 VAL 56 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 1t3uA1 VAL 56 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1t3uA1 ALA 58 HA 0.03 -0.09 0.40 -0.75 4.34 3.92 1t3uA1 ALA 58 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1t3uA1 ALA 59 H 0.02 0.81 -0.64 -0.55 8.40 8.05 1t3uA1 ALA 59 HA 0.04 -0.05 0.42 -0.75 4.34 3.99 1t3uA1 ALA 59 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1t3uA1 LEU 60 H 0.02 0.77 0.37 -0.55 8.37 8.99 1t3uA1 LEU 60 HA 0.02 0.01 0.48 -0.75 4.35 4.12 1t3uA1 LEU 60 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 1t3uA1 LEU 60 HB3 0.01 0.06 0.06 -0.04 1.64 1.72 1t3uA1 LEU 60 HG -0.01 -0.04 -0.23 -0.04 1.64 1.33 1t3uA1 LEU 60 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1t3uA1 LEU 60 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1t3uA1 ASN 61 H 0.06 0.25 -0.25 -0.55 8.53 8.05 1t3uA1 ASN 61 HA 0.09 0.03 0.41 -0.75 4.76 4.54 1t3uA1 ASN 61 HB2 0.07 0.05 0.15 -0.04 2.88 3.11 1t3uA1 ASN 61 HB3 0.19 0.09 0.13 -0.04 2.79 3.16 1t3uA1 ASN 61 HD21 0.02 -0.02 0.01 -0.04 7.03 7.01 1t3uA1 ASN 61 HD22 0.02 0.05 0.03 -0.04 7.74 7.79 1t3uA1 ILE 62 H 0.16 0.60 0.00 -0.55 8.25 8.46 1t3uA1 ILE 62 HA -0.11 0.00 0.47 -0.75 4.18 3.79 1t3uA1 ILE 62 HB 0.15 0.10 0.11 -0.04 1.89 2.21 1t3uA1 ILE 62 HG12 -0.29 -0.09 0.09 -0.04 1.49 1.15 1t3uA1 ILE 62 HG13 -1.09 -0.02 0.08 -0.04 1.21 0.14 1t3uA1 ILE 62 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.85 1t3uA1 ILE 62 HD13 -0.17 0.01 0.03 -0.04 0.88 0.71 1t3uA1 THR 63 H 0.04 0.48 -0.37 -0.55 8.28 7.87 1t3uA1 THR 63 HA -0.03 0.01 0.51 -0.75 4.39 4.13 1t3uA1 THR 63 HB 0.02 0.14 0.18 -0.04 4.32 4.62 1t3uA1 THR 63 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 1t3uA1 HIS 64 H 0.12 0.43 -0.31 -0.55 8.41 8.12 1t3uA1 HIS 64 HA -0.07 0.02 0.51 -0.75 4.63 4.34 1t3uA1 HIS 64 HB2 -0.01 0.08 0.15 -0.04 3.26 3.44 1t3uA1 HIS 64 HB3 0.02 0.22 0.23 -0.04 3.20 3.63 1t3uA1 HIS 64 HD2 0.07 0.01 -0.07 -0.04 6.97 6.94 1t3uA1 HIS 64 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 1t3uA1 ASP 65 H 0.04 0.37 -0.11 -0.55 8.40 8.16 1t3uA1 ASP 65 HA -0.01 0.07 0.60 -0.75 4.63 4.54 1t3uA1 ASP 65 HB2 -0.09 0.07 0.17 -0.04 2.71 2.81 1t3uA1 ASP 65 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.65 1t3uA1 LEU 66 H -0.07 0.61 -0.06 -0.55 8.37 8.31 1t3uA1 LEU 66 HA -0.06 -0.02 0.40 -0.75 4.35 3.92 1t3uA1 LEU 66 HB2 -0.06 0.12 0.17 -0.04 1.64 1.83 1t3uA1 LEU 66 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 1t3uA1 LEU 66 HG -0.13 0.20 0.15 -0.04 1.64 1.82 1t3uA1 LEU 66 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1t3uA1 LEU 66 HD23 -0.09 -0.03 0.02 -0.04 0.89 0.76 1t3uA1 LEU 67 H -0.10 0.44 -0.38 -0.55 8.37 7.78 1t3uA1 LEU 67 HA -0.07 0.04 0.51 -0.75 4.35 4.08 1t3uA1 LEU 67 HB2 -0.21 0.14 0.15 -0.04 1.64 1.69 1t3uA1 LEU 67 HB3 -0.18 -0.05 -0.02 -0.04 1.64 1.35 1t3uA1 LEU 67 HG -0.06 0.20 0.09 -0.04 1.64 1.83 1t3uA1 LEU 67 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1t3uA1 LEU 67 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1t3uA1 HIS 68 H -0.12 0.40 -0.25 -0.55 8.41 7.90 1t3uA1 HIS 68 HA -0.08 0.04 0.53 -0.75 4.63 4.36 1t3uA1 HIS 68 HB2 -0.14 0.18 0.26 -0.04 3.26 3.52 1t3uA1 HIS 68 HB3 -0.08 -0.05 0.02 -0.04 3.20 3.04 1t3uA1 HIS 68 HD2 -0.29 0.03 0.04 -0.04 6.97 6.70 1t3uA1 HIS 68 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66 1t3uA1 ARG 69 H 0.01 0.60 -0.00 -0.55 8.46 8.52 1t3uA1 ARG 69 HA 0.00 0.01 0.46 -0.75 4.34 4.06 1t3uA1 ARG 69 HB2 -0.02 0.09 0.13 -0.04 1.90 2.06 1t3uA1 ARG 69 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.75 1t3uA1 ARG 69 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.62 1t3uA1 ARG 69 HG3 -0.01 0.10 0.05 -0.04 1.67 1.76 1t3uA1 ARG 69 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 1t3uA1 ARG 69 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.13 1t3uA1 LYS 70 H -0.02 0.46 -0.42 -0.55 8.42 7.89 1t3uA1 LYS 70 HA -0.01 -0.01 0.45 -0.75 4.32 3.99 1t3uA1 LYS 70 HB2 -0.03 0.17 0.18 -0.04 1.87 2.16 1t3uA1 LYS 70 HB3 -0.03 0.15 0.17 -0.04 1.79 2.04 1t3uA1 LYS 70 HG2 -0.02 -0.07 0.10 -0.04 1.46 1.43 1t3uA1 LYS 70 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1t3uA1 LYS 70 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.62 1t3uA1 LYS 70 HD3 -0.01 -0.02 -0.25 -0.04 1.68 1.35 1t3uA1 LYS 70 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1t3uA1 LYS 70 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1t3uA1 GLU 71 H 0.01 0.40 -0.27 -0.55 8.60 8.19 1t3uA1 GLU 71 HA 0.00 0.02 0.50 -0.75 4.29 4.06 1t3uA1 GLU 71 HB2 0.05 0.18 0.26 -0.04 2.09 2.53 1t3uA1 GLU 71 HB3 0.06 -0.00 0.04 -0.04 1.99 2.04 1t3uA1 GLU 71 HG2 0.03 -0.04 0.03 -0.04 2.34 2.31 1t3uA1 GLU 71 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 1t3uA1 ARG 72 H 0.02 0.58 -0.03 -0.55 8.46 8.48 1t3uA1 ARG 72 HA -0.00 0.02 0.49 -0.75 4.34 4.10 1t3uA1 ARG 72 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 1t3uA1 ARG 72 HB3 -0.00 0.11 0.19 -0.04 1.80 2.06 1t3uA1 ARG 72 HG2 -0.01 -0.06 -0.16 -0.04 1.67 1.40 1t3uA1 ARG 72 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1t3uA1 ARG 72 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1t3uA1 ARG 72 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1t3uA1 LEU 73 H -0.00 0.57 -0.19 -0.55 8.37 8.20 1t3uA1 LEU 73 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 1t3uA1 LEU 73 HB2 -0.01 0.10 0.15 -0.04 1.64 1.84 1t3uA1 LEU 73 HB3 -0.01 0.15 0.16 -0.04 1.64 1.90 1t3uA1 LEU 73 HG -0.01 -0.07 -0.09 -0.04 1.64 1.44 1t3uA1 LEU 73 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 1t3uA1 LEU 73 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1t3uA1 ASP 74 H -0.00 0.51 -0.20 -0.55 8.40 8.17 1t3uA1 ASP 74 HA -0.00 -0.00 0.43 -0.75 4.63 4.30 1t3uA1 ASP 74 HB2 -0.00 0.13 0.20 -0.04 2.71 2.99 1t3uA1 ASP 74 HB3 -0.00 -0.05 0.04 -0.04 2.70 2.64 1t3uA1 GLN 75 H -0.00 0.36 -0.41 -0.55 8.47 7.87 1t3uA1 GLN 75 HA -0.00 0.07 0.59 -0.75 4.36 4.26 1t3uA1 GLN 75 HB2 -0.00 0.11 0.25 -0.04 2.15 2.47 1t3uA1 GLN 75 HB3 -0.00 -0.06 0.03 -0.04 2.02 1.95 1t3uA1 GLN 75 HG2 0.00 -0.05 0.03 -0.04 2.40 2.35 1t3uA1 GLN 75 HG3 0.00 0.24 0.08 -0.04 2.39 2.67 1t3uA1 GLN 75 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1t3uA1 GLN 75 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1t3uA1 GLU 76 H -0.00 0.60 0.09 -0.55 8.60 8.73 1t3uA1 GLU 76 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 1t3uA1 GLU 76 HB2 -0.00 0.11 0.18 -0.04 2.09 2.33 1t3uA1 GLU 76 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.97 1t3uA1 GLU 76 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 1t3uA1 GLU 76 HG3 -0.01 0.14 0.17 -0.04 2.34 2.60 1t3uA1 SER 77 H -0.00 0.58 -0.27 -0.55 8.46 8.21 1t3uA1 SER 77 HA -0.00 -0.01 0.50 -0.75 4.49 4.22 1t3uA1 SER 77 HB2 -0.00 0.07 0.11 -0.04 3.95 4.09 1t3uA1 SER 77 HB3 -0.00 0.08 0.12 -0.04 3.93 4.08 1t3uA1 SER 78 H -0.00 0.46 -0.26 -0.55 8.46 8.11 1t3uA1 SER 78 HA -0.00 -0.00 0.48 -0.75 4.49 4.21 1t3uA1 SER 78 HB2 -0.00 0.12 0.20 -0.04 3.95 4.23 1t3uA1 SER 78 HB3 -0.00 0.09 0.18 -0.04 3.93 4.15 1t3uA1 SER 79 H -0.00 0.47 -0.19 -0.55 8.46 8.19 1t3uA1 SER 79 HA -0.00 0.06 0.56 -0.75 4.49 4.35 1t3uA1 SER 79 HB2 -0.00 0.08 0.18 -0.04 3.95 4.17 1t3uA1 SER 79 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 1t3uA1 THR 80 H -0.00 0.63 0.02 -0.55 8.28 8.38 1t3uA1 THR 80 HA -0.00 0.00 0.43 -0.75 4.39 4.07 1t3uA1 THR 80 HB -0.00 0.09 0.21 -0.04 4.32 4.57 1t3uA1 THR 80 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 1t3uA1 ARG 81 H -0.00 0.62 -0.08 -0.55 8.46 8.44 1t3uA1 ARG 81 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 1t3uA1 ARG 81 HB2 -0.00 0.05 0.15 -0.04 1.90 2.06 1t3uA1 ARG 81 HB3 -0.00 0.10 0.12 -0.04 1.80 1.98 1t3uA1 ARG 81 HG2 -0.00 -0.04 -0.14 -0.04 1.67 1.45 1t3uA1 ARG 81 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 1t3uA1 ARG 81 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1t3uA1 ARG 81 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20 1t3uA1 GLU 82 H -0.00 0.40 -0.50 -0.55 8.60 7.95 1t3uA1 GLU 82 HA -0.00 0.02 0.57 -0.75 4.29 4.13 1t3uA1 GLU 82 HB2 -0.00 0.17 0.23 -0.04 2.09 2.44 1t3uA1 GLU 82 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 1t3uA1 GLU 82 HG2 -0.00 0.14 0.09 -0.04 2.34 2.53 1t3uA1 GLU 82 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 1t3uA1 ARG 83 H -0.00 0.60 0.06 -0.55 8.46 8.57 1t3uA1 ARG 83 HA -0.00 0.04 0.57 -0.75 4.34 4.20 1t3uA1 ARG 83 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 1t3uA1 ARG 83 HB3 -0.00 0.08 0.21 -0.04 1.80 2.05 1t3uA1 ARG 83 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.44 1t3uA1 ARG 83 HG3 -0.00 -0.04 0.08 -0.04 1.67 1.67 1t3uA1 ARG 83 HD2 -0.00 0.00 0.01 -0.04 3.22 3.20 1t3uA1 ARG 83 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 1t3uA1 VAL 84 H -0.00 0.70 -0.03 -0.55 8.24 8.36 1t3uA1 VAL 84 HA -0.00 0.01 0.45 -0.75 4.13 3.84 1t3uA1 VAL 84 HB -0.00 0.12 0.11 -0.04 2.12 2.31 1t3uA1 VAL 84 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 1t3uA1 VAL 84 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 1t3uA1 ARG 85 H -0.00 0.47 -0.22 -0.55 8.46 8.15 1t3uA1 ARG 85 HA -0.00 0.01 0.48 -0.75 4.34 4.07 1t3uA1 ARG 85 HB2 -0.00 0.10 0.18 -0.04 1.90 2.13 1t3uA1 ARG 85 HB3 -0.00 0.09 0.18 -0.04 1.80 2.02 1t3uA1 ARG 85 HG2 -0.00 -0.01 -0.11 -0.04 1.67 1.51 1t3uA1 ARG 85 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.65 1t3uA1 ARG 85 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1t3uA1 ARG 85 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1t3uA1 GLU 86 H -0.00 0.45 -0.30 -0.55 8.60 8.20 1t3uA1 GLU 86 HA -0.00 0.02 0.49 -0.75 4.29 4.04 1t3uA1 GLU 86 HB2 -0.00 0.03 0.16 -0.04 2.09 2.23 1t3uA1 GLU 86 HB3 -0.00 0.12 0.28 -0.04 1.99 2.34 1t3uA1 GLU 86 HG2 -0.00 -0.01 -0.20 -0.04 2.34 2.09 1t3uA1 GLU 86 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.29 1t3uA1 LEU 87 H -0.00 0.57 -0.10 -0.55 8.37 8.29 1t3uA1 LEU 87 HA -0.00 0.05 0.55 -0.75 4.35 4.20 1t3uA1 LEU 87 HB2 -0.00 0.09 0.21 -0.04 1.64 1.89 1t3uA1 LEU 87 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.56 1t3uA1 LEU 87 HG -0.00 0.07 0.06 -0.04 1.64 1.73 1t3uA1 LEU 87 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1t3uA1 LEU 87 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1t3uA1 LEU 88 H -0.00 0.67 -0.03 -0.55 8.37 8.46 1t3uA1 LEU 88 HA -0.00 0.01 0.46 -0.75 4.35 4.07 1t3uA1 LEU 88 HB2 -0.00 0.10 0.16 -0.04 1.64 1.86 1t3uA1 LEU 88 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.62 1t3uA1 LEU 88 HG -0.00 0.12 0.11 -0.04 1.64 1.83 1t3uA1 LEU 88 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1t3uA1 LEU 88 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1t3uA1 ASP 89 H -0.00 0.39 -0.42 -0.55 8.40 7.81 1t3uA1 ASP 89 HA -0.00 0.03 0.45 -0.75 4.63 4.35 1t3uA1 ASP 89 HB2 -0.00 0.15 0.17 -0.04 2.71 2.99 1t3uA1 ASP 89 HB3 -0.00 0.14 0.11 -0.04 2.70 2.91 1t3uA1 ARG 90 H -0.00 0.36 -0.29 -0.55 8.46 7.98 1t3uA1 ARG 90 HA -0.00 0.02 0.53 -0.75 4.34 4.14 1t3uA1 ARG 90 HB2 -0.00 0.16 0.16 -0.04 1.90 2.17 1t3uA1 ARG 90 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.76 1t3uA1 ARG 90 HG2 -0.00 -0.06 0.05 -0.04 1.67 1.62 1t3uA1 ARG 90 HG3 -0.00 0.26 0.14 -0.04 1.67 2.03 1t3uA1 ARG 90 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.20 1t3uA1 ARG 90 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 1t3uA1 VAL 91 H -0.00 0.36 -0.21 -0.55 8.24 7.83 1t3uA1 VAL 91 HA -0.00 0.03 0.45 -0.75 4.13 3.86 1t3uA1 VAL 91 HB -0.00 0.15 0.18 -0.04 2.12 2.41 1t3uA1 VAL 91 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 1t3uA1 VAL 91 HG23 -0.00 0.04 0.04 -0.04 0.95 1.00 1t3uA1 ASP 92 H -0.00 0.46 -0.19 -0.55 8.40 8.12 1t3uA1 ASP 92 HA -0.00 0.01 0.34 -0.75 4.63 4.23 1t3uA1 ASP 92 HB2 -0.00 0.03 0.15 -0.04 2.71 2.85 1t3uA1 ASP 92 HB3 -0.00 0.19 0.17 -0.04 2.70 3.02 1t3uA1 ARG 93 H -0.00 0.46 -0.12 -0.55 8.46 8.24 1t3uA1 ARG 93 HA -0.00 0.01 0.45 -0.75 4.34 4.05 1t3uA1 ARG 93 HB2 -0.00 0.06 0.19 -0.04 1.90 2.11 1t3uA1 ARG 93 HB3 -0.00 -0.02 -0.00 -0.04 1.80 1.73 1t3uA1 ARG 93 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 1t3uA1 ARG 93 HG3 -0.00 0.13 0.10 -0.04 1.67 1.86 1t3uA1 ARG 93 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 1t3uA1 ARG 93 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1t3uA1 ALA 94 H -0.00 0.64 -0.09 -0.55 8.40 8.41 1t3uA1 ALA 94 HA -0.00 -0.00 0.37 -0.75 4.34 3.95 1t3uA1 ALA 94 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 1t3uA1 LEU 95 H -0.00 0.41 -0.54 -0.55 8.37 7.70 1t3uA1 LEU 95 HA -0.00 0.07 0.69 -0.75 4.35 4.36 1t3uA1 LEU 95 HB2 -0.00 0.17 0.13 -0.04 1.64 1.89 1t3uA1 LEU 95 HB3 -0.00 -0.08 0.05 -0.04 1.64 1.57 1t3uA1 LEU 95 HG -0.00 0.07 -0.03 -0.04 1.64 1.63 1t3uA1 LEU 95 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1t3uA1 LEU 95 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1t3uA1 ALA 96 H -0.00 0.45 -0.09 -0.55 8.40 8.22 1t3uA1 ALA 96 HA -0.00 0.02 0.47 -0.75 4.34 4.08 1t3uA1 ALA 96 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 1t3uA1 ASN 97 H -0.00 0.23 -0.69 -0.55 8.53 7.52 1t3uA1 ASN 97 HA -0.00 0.12 0.46 -0.75 4.76 4.59 1t3uA1 ASN 97 HB2 -0.00 0.03 -0.04 -0.04 2.88 2.82 1t3uA1 ASN 97 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 1t3uA1 ASN 97 HD21 -0.00 -0.04 -0.12 -0.04 7.03 6.83 1t3uA1 ASN 97 HD22 -0.00 0.02 -0.13 -0.04 7.74 7.58