============================================================================= 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. TYR 2 0.840 47.298 24.215 -18.024 -99.200 -91.000 TYR 39 0.840 25.291 44.672 12.509 -99.200 -91.000 HIS 65 0.900 36.207 60.198 3.193 -99.200 -91.000 HIS 66 0.900 34.901 56.682 6.756 -99.200 -91.000 TYR 71 0.840 24.069 59.673 -2.429 -99.200 -91.000 PHE 78 1.000 20.782 62.763 0.170 -99.200 -91.000 TYR 83 0.840 23.382 60.436 5.684 -99.200 -91.000 HIS 89 0.900 20.258 43.638 -4.940 -99.200 -91.000 HIS 100 0.900 32.565 31.968 4.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u2wA1 GLY 11 HA2 0.06 0.01 0.14 -0.51 4.01 3.71 1u2wA1 GLY 11 HA3 0.05 -0.09 0.17 -0.51 4.01 3.63 1u2wA1 TYR 12 H 0.12 0.20 0.05 -0.55 8.29 8.10 1u2wA1 TYR 12 HA -0.00 0.16 0.93 -0.75 4.56 4.90 1u2wA1 TYR 12 HB2 -0.00 0.08 -0.16 -0.04 3.06 2.93 1u2wA1 TYR 12 HB3 -0.00 -0.01 0.08 -0.04 2.98 3.02 1u2wA1 TYR 12 HD2 -0.00 0.03 -0.03 -0.04 7.15 7.11 1u2wA1 TYR 12 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1u2wA1 ASP 13 H -0.40 0.21 0.13 -0.55 8.40 7.80 1u2wA1 ASP 13 HA -0.25 0.03 0.36 -0.75 4.63 4.02 1u2wA1 ASP 13 HB2 -0.39 0.19 -0.24 -0.04 2.71 2.23 1u2wA1 ASP 13 HB3 -0.16 -0.15 0.31 -0.04 2.70 2.66 1u2wA1 GLU 14 H -0.07 0.17 -0.15 -0.55 8.60 8.00 1u2wA1 GLU 14 HA -0.01 0.16 -0.06 -0.75 4.29 3.62 1u2wA1 GLU 14 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 1u2wA1 GLU 14 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 1u2wA1 GLU 14 HG2 0.00 -0.07 -0.17 -0.04 2.34 2.06 1u2wA1 GLU 14 HG3 0.01 0.11 -0.04 -0.04 2.34 2.38 1u2wA1 GLU 15 H -0.05 0.03 -0.24 -0.55 8.60 7.79 1u2wA1 GLU 15 HA -0.02 0.14 0.48 -0.75 4.29 4.13 1u2wA1 GLU 15 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 1u2wA1 GLU 15 HB3 -0.04 -0.06 0.10 -0.04 1.99 1.95 1u2wA1 GLU 15 HG2 -0.02 0.00 -0.23 -0.04 2.34 2.05 1u2wA1 GLU 15 HG3 -0.02 0.03 0.02 -0.04 2.34 2.34 1u2wA1 LYS 16 H -0.05 0.07 -0.07 -0.55 8.42 7.81 1u2wA1 LYS 16 HA -0.02 0.08 0.46 -0.75 4.32 4.08 1u2wA1 LYS 16 HB2 -0.04 -0.00 0.11 -0.04 1.87 1.90 1u2wA1 LYS 16 HB3 -0.05 0.05 0.15 -0.04 1.79 1.90 1u2wA1 LYS 16 HG2 -0.01 0.03 -0.23 -0.04 1.46 1.20 1u2wA1 LYS 16 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 1u2wA1 LYS 16 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1u2wA1 LYS 16 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1u2wA1 LYS 16 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 1u2wA1 LYS 16 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1u2wA1 VAL 17 H -0.03 0.71 -0.03 -0.55 8.24 8.34 1u2wA1 VAL 17 HA 0.00 0.02 0.46 -0.75 4.13 3.86 1u2wA1 VAL 17 HB 0.00 0.02 0.03 -0.04 2.12 2.13 1u2wA1 VAL 17 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.81 1u2wA1 VAL 17 HG23 0.03 0.02 0.06 -0.04 0.95 1.02 1u2wA1 ASN 18 H -0.01 0.56 -0.20 -0.55 8.53 8.34 1u2wA1 ASN 18 HA 0.00 0.01 0.40 -0.75 4.76 4.41 1u2wA1 ASN 18 HB2 -0.01 0.07 0.18 -0.04 2.88 3.08 1u2wA1 ASN 18 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.73 1u2wA1 ASN 18 HD21 -0.00 -0.09 -0.03 -0.04 7.03 6.86 1u2wA1 ASN 18 HD22 -0.01 -0.06 -0.03 -0.04 7.74 7.60 1u2wA1 ARG 19 H -0.01 0.52 -0.20 -0.55 8.46 8.22 1u2wA1 ARG 19 HA -0.01 0.03 0.58 -0.75 4.34 4.19 1u2wA1 ARG 19 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 1u2wA1 ARG 19 HB3 -0.01 0.10 0.23 -0.04 1.80 2.08 1u2wA1 ARG 19 HG2 -0.01 -0.01 -0.14 -0.04 1.67 1.47 1u2wA1 ARG 19 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1u2wA1 ARG 19 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1u2wA1 ARG 19 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1u2wA1 ILE 20 H -0.00 0.62 -0.00 -0.55 8.25 8.31 1u2wA1 ILE 20 HA -0.00 0.01 0.53 -0.75 4.18 3.97 1u2wA1 ILE 20 HB 0.00 0.07 0.13 -0.04 1.89 2.04 1u2wA1 ILE 20 HG12 -0.00 -0.03 0.01 -0.04 1.49 1.43 1u2wA1 ILE 20 HG13 -0.00 0.12 0.10 -0.04 1.21 1.39 1u2wA1 ILE 20 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1u2wA1 ILE 20 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1u2wA1 GLN 21 H 0.00 0.61 -0.08 -0.55 8.47 8.45 1u2wA1 GLN 21 HA 0.00 -0.01 0.50 -0.75 4.36 4.10 1u2wA1 GLN 21 HB2 0.00 0.14 0.18 -0.04 2.15 2.43 1u2wA1 GLN 21 HB3 0.00 -0.04 0.00 -0.04 2.02 1.94 1u2wA1 GLN 21 HG2 0.01 -0.05 0.05 -0.04 2.40 2.36 1u2wA1 GLN 21 HG3 0.01 0.14 0.11 -0.04 2.39 2.60 1u2wA1 GLN 21 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1u2wA1 GLN 21 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1u2wA1 GLY 22 H -0.00 0.51 -0.24 -0.55 8.43 8.15 1u2wA1 GLY 22 HA2 -0.00 -0.01 0.48 -0.51 4.01 3.96 1u2wA1 GLY 22 HA3 -0.00 0.08 0.36 -0.51 4.01 3.93 1u2wA1 ASP 23 H -0.00 0.56 -0.04 -0.55 8.40 8.37 1u2wA1 ASP 23 HA -0.01 -0.01 0.31 -0.75 4.63 4.17 1u2wA1 ASP 23 HB2 -0.00 0.14 0.20 -0.04 2.71 3.00 1u2wA1 ASP 23 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.59 1u2wA1 LEU 24 H -0.00 0.61 -0.12 -0.55 8.37 8.31 1u2wA1 LEU 24 HA -0.01 -0.01 0.54 -0.75 4.35 4.12 1u2wA1 LEU 24 HB2 -0.00 0.12 0.19 -0.04 1.64 1.92 1u2wA1 LEU 24 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.54 1u2wA1 LEU 24 HG -0.00 0.02 0.03 -0.04 1.64 1.65 1u2wA1 LEU 24 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 1u2wA1 LEU 24 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 1u2wA1 GLN 25 H -0.00 0.52 -0.19 -0.55 8.47 8.25 1u2wA1 GLN 25 HA -0.00 -0.03 0.48 -0.75 4.36 4.05 1u2wA1 GLN 25 HB2 -0.00 0.15 0.24 -0.04 2.15 2.49 1u2wA1 GLN 25 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.98 1u2wA1 GLN 25 HG2 -0.00 -0.08 0.07 -0.04 2.40 2.35 1u2wA1 GLN 25 HG3 -0.00 0.13 0.08 -0.04 2.39 2.55 1u2wA1 GLN 25 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1u2wA1 GLN 25 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1u2wA1 THR 26 H -0.00 0.34 -0.31 -0.55 8.28 7.76 1u2wA1 THR 26 HA -0.00 0.11 0.60 -0.75 4.39 4.35 1u2wA1 THR 26 HB -0.01 -0.08 0.17 -0.04 4.32 4.36 1u2wA1 THR 26 HG23 -0.00 0.06 0.01 -0.04 1.22 1.24 1u2wA1 VAL 27 H -0.01 0.45 -0.34 -0.55 8.24 7.80 1u2wA1 VAL 27 HA -0.01 0.19 0.98 -0.75 4.13 4.53 1u2wA1 VAL 27 HB -0.01 -0.11 0.03 -0.04 2.12 1.98 1u2wA1 VAL 27 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.84 1u2wA1 VAL 27 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.85 1u2wA1 ASP 28 H -0.01 0.18 0.07 -0.55 8.40 8.10 1u2wA1 ASP 28 HA -0.01 0.18 0.57 -0.75 4.63 4.63 1u2wA1 ASP 28 HB2 -0.01 0.11 0.11 -0.04 2.71 2.88 1u2wA1 ASP 28 HB3 -0.01 0.02 0.23 -0.04 2.70 2.90 1u2wA1 ILE 29 H -0.01 0.67 0.06 -0.55 8.25 8.42 1u2wA1 ILE 29 HA -0.01 0.05 0.45 -0.75 4.18 3.91 1u2wA1 ILE 29 HB -0.00 0.03 0.12 -0.04 1.89 2.00 1u2wA1 ILE 29 HG12 -0.01 -0.01 -0.08 -0.04 1.49 1.36 1u2wA1 ILE 29 HG13 -0.01 0.09 0.09 -0.04 1.21 1.34 1u2wA1 ILE 29 HG23 -0.01 -0.00 0.00 -0.04 0.93 0.88 1u2wA1 ILE 29 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1u2wA1 SER 30 H -0.00 0.18 -0.05 -0.55 8.46 8.03 1u2wA1 SER 30 HA -0.00 0.10 0.51 -0.75 4.49 4.34 1u2wA1 SER 30 HB2 -0.00 0.02 0.12 -0.04 3.95 4.04 1u2wA1 SER 30 HB3 -0.00 0.05 -0.10 -0.04 3.93 3.84 1u2wA1 GLY 31 H -0.01 0.12 -0.27 -0.55 8.43 7.73 1u2wA1 GLY 31 HA2 -0.00 0.07 0.49 -0.51 4.01 4.05 1u2wA1 GLY 31 HA3 -0.01 0.09 0.29 -0.51 4.01 3.88 1u2wA1 VAL 32 H -0.01 0.44 -0.07 -0.55 8.24 8.05 1u2wA1 VAL 32 HA -0.01 0.05 0.55 -0.75 4.13 3.96 1u2wA1 VAL 32 HB -0.01 0.14 0.20 -0.04 2.12 2.40 1u2wA1 VAL 32 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 1u2wA1 VAL 32 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 1u2wA1 SER 33 H -0.00 0.54 -0.12 -0.55 8.46 8.33 1u2wA1 SER 33 HA -0.00 0.01 0.39 -0.75 4.49 4.14 1u2wA1 SER 33 HB2 0.00 0.18 0.19 -0.04 3.95 4.28 1u2wA1 SER 33 HB3 0.00 -0.04 0.01 -0.04 3.93 3.87 1u2wA1 GLN 34 H -0.00 0.34 -0.27 -0.55 8.47 7.99 1u2wA1 GLN 34 HA 0.01 0.01 0.39 -0.75 4.36 4.01 1u2wA1 GLN 34 HB2 0.00 0.12 0.15 -0.04 2.15 2.38 1u2wA1 GLN 34 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 1u2wA1 GLN 34 HG2 0.01 -0.06 0.03 -0.04 2.40 2.33 1u2wA1 GLN 34 HG3 0.00 0.42 0.18 -0.04 2.39 2.96 1u2wA1 GLN 34 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1u2wA1 GLN 34 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1u2wA1 ILE 35 H -0.00 0.47 -0.14 -0.55 8.25 8.02 1u2wA1 ILE 35 HA 0.00 0.05 0.41 -0.75 4.18 3.88 1u2wA1 ILE 35 HB -0.01 0.10 0.17 -0.04 1.89 2.12 1u2wA1 ILE 35 HG12 0.00 -0.02 0.12 -0.04 1.49 1.55 1u2wA1 ILE 35 HG13 -0.00 0.07 0.06 -0.04 1.21 1.30 1u2wA1 ILE 35 HG23 -0.01 0.02 0.10 -0.04 0.93 1.00 1u2wA1 ILE 35 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.73 1u2wA1 LEU 36 H -0.00 0.66 0.01 -0.55 8.37 8.49 1u2wA1 LEU 36 HA 0.01 0.03 0.56 -0.75 4.35 4.19 1u2wA1 LEU 36 HB2 0.00 0.07 0.09 -0.04 1.64 1.75 1u2wA1 LEU 36 HB3 0.00 -0.03 0.01 -0.04 1.64 1.57 1u2wA1 LEU 36 HG -0.01 0.17 0.10 -0.04 1.64 1.86 1u2wA1 LEU 36 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1u2wA1 LEU 36 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1u2wA1 LYS 37 H 0.01 0.54 -0.24 -0.55 8.42 8.18 1u2wA1 LYS 37 HA 0.01 -0.00 0.43 -0.75 4.32 4.01 1u2wA1 LYS 37 HB2 0.01 0.16 0.19 -0.04 1.87 2.19 1u2wA1 LYS 37 HB3 0.02 -0.07 -0.05 -0.04 1.79 1.65 1u2wA1 LYS 37 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1u2wA1 LYS 37 HG3 0.01 0.12 0.07 -0.04 1.46 1.62 1u2wA1 LYS 37 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 1u2wA1 LYS 37 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.59 1u2wA1 LYS 37 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1u2wA1 LYS 37 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.91 1u2wA1 ALA 38 H 0.01 0.57 -0.14 -0.55 8.40 8.29 1u2wA1 ALA 38 HA 0.03 -0.03 0.49 -0.75 4.34 4.07 1u2wA1 ALA 38 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1u2wA1 ILE 39 H 0.01 0.47 -0.15 -0.55 8.25 8.03 1u2wA1 ILE 39 HA 0.01 0.01 0.27 -0.75 4.18 3.71 1u2wA1 ILE 39 HB 0.01 0.06 0.06 -0.04 1.89 1.99 1u2wA1 ILE 39 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.40 1u2wA1 ILE 39 HG13 0.02 0.06 0.04 -0.04 1.21 1.28 1u2wA1 ILE 39 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1u2wA1 ILE 39 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1u2wA1 ALA 40 H 0.01 0.38 -0.34 -0.55 8.40 7.91 1u2wA1 ALA 40 HA 0.01 0.01 0.19 -0.75 4.34 3.79 1u2wA1 ALA 40 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1u2wA1 ASP 41 H 0.01 0.34 -0.36 -0.55 8.40 7.83 1u2wA1 ASP 41 HA 0.00 -0.01 0.44 -0.75 4.63 4.30 1u2wA1 ASP 41 HB2 0.03 0.11 0.13 -0.04 2.71 2.94 1u2wA1 ASP 41 HB3 -0.01 0.10 0.13 -0.04 2.70 2.87 1u2wA1 GLU 42 H -0.02 0.12 0.22 -0.55 8.60 8.37 1u2wA1 GLU 42 HA -0.03 0.16 0.41 -0.75 4.29 4.08 1u2wA1 GLU 42 HB2 -0.03 -0.10 0.15 -0.04 2.09 2.07 1u2wA1 GLU 42 HB3 -0.02 0.06 0.07 -0.04 1.99 2.05 1u2wA1 GLU 42 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 1u2wA1 GLU 42 HG3 -0.01 0.09 0.14 -0.04 2.34 2.52 1u2wA1 ASN 43 H -0.12 0.06 -0.10 -0.55 8.53 7.82 1u2wA1 ASN 43 HA -0.09 0.14 0.55 -0.75 4.76 4.61 1u2wA1 ASN 43 HB2 -0.40 -0.03 0.06 -0.04 2.88 2.47 1u2wA1 ASN 43 HB3 -0.30 0.00 -0.03 -0.04 2.79 2.42 1u2wA1 ASN 43 HD21 0.03 0.10 -0.03 -0.04 7.03 7.09 1u2wA1 ASN 43 HD22 0.07 -0.06 -0.03 -0.04 7.74 7.69 1u2wA1 ARG 44 H -0.19 0.10 -0.27 -0.55 8.46 7.55 1u2wA1 ARG 44 HA -0.09 -0.04 0.43 -0.75 4.34 3.89 1u2wA1 ARG 44 HB2 -0.04 0.15 0.12 -0.04 1.90 2.08 1u2wA1 ARG 44 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 1u2wA1 ARG 44 HG2 -0.04 -0.07 0.00 -0.04 1.67 1.53 1u2wA1 ARG 44 HG3 -0.19 -0.15 0.03 -0.04 1.67 1.32 1u2wA1 ARG 44 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 1u2wA1 ARG 44 HD3 0.14 -0.06 0.10 -0.04 3.22 3.35 1u2wA1 ALA 45 H -0.04 0.78 -0.14 -0.55 8.40 8.45 1u2wA1 ALA 45 HA 0.02 -0.01 0.56 -0.75 4.34 4.16 1u2wA1 ALA 45 HB3 -0.00 0.08 0.07 -0.04 1.41 1.52 1u2wA1 LYS 46 H -0.02 0.47 -0.17 -0.55 8.42 8.14 1u2wA1 LYS 46 HA 0.06 0.02 0.49 -0.75 4.32 4.13 1u2wA1 LYS 46 HB2 -0.02 0.13 0.20 -0.04 1.87 2.14 1u2wA1 LYS 46 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.70 1u2wA1 LYS 46 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1u2wA1 LYS 46 HG3 -0.02 0.09 0.06 -0.04 1.46 1.56 1u2wA1 LYS 46 HD2 -0.03 -0.05 -0.12 -0.04 1.69 1.45 1u2wA1 LYS 46 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1u2wA1 LYS 46 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1u2wA1 LYS 46 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1u2wA1 ILE 47 H -0.02 0.55 -0.06 -0.55 8.25 8.17 1u2wA1 ILE 47 HA 0.02 -0.03 0.41 -0.75 4.18 3.82 1u2wA1 ILE 47 HB -0.01 0.14 0.13 -0.04 1.89 2.11 1u2wA1 ILE 47 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.34 1u2wA1 ILE 47 HG13 -0.04 0.22 0.05 -0.04 1.21 1.40 1u2wA1 ILE 47 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1u2wA1 ILE 47 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.67 1u2wA1 THR 48 H 0.03 0.77 -0.13 -0.55 8.28 8.40 1u2wA1 THR 48 HA 0.03 -0.04 0.30 -0.75 4.39 3.93 1u2wA1 THR 48 HB 0.05 0.11 0.15 -0.04 4.32 4.59 1u2wA1 THR 48 HG23 0.04 -0.03 -0.08 -0.04 1.22 1.11 1u2wA1 TYR 49 H 0.15 0.78 -0.07 -0.55 8.29 8.60 1u2wA1 TYR 49 HA 0.01 -0.00 0.57 -0.75 4.56 4.38 1u2wA1 TYR 49 HB2 0.00 0.02 0.10 -0.04 3.06 3.14 1u2wA1 TYR 49 HB3 0.00 0.07 0.12 -0.04 2.98 3.12 1u2wA1 TYR 49 HD2 0.01 0.01 -0.11 -0.04 7.15 7.01 1u2wA1 TYR 49 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.74 1u2wA1 ALA 50 H 0.09 0.69 -0.16 -0.55 8.40 8.48 1u2wA1 ALA 50 HA 0.01 -0.03 0.36 -0.75 4.34 3.92 1u2wA1 ALA 50 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1u2wA1 LEU 51 H -0.01 0.59 -0.14 -0.55 8.37 8.26 1u2wA1 LEU 51 HA -0.01 0.21 0.56 -0.75 4.35 4.36 1u2wA1 LEU 51 HB2 0.01 0.07 0.01 -0.04 1.64 1.70 1u2wA1 LEU 51 HB3 0.03 -0.15 0.05 -0.04 1.64 1.53 1u2wA1 LEU 51 HG 0.03 0.09 -0.07 -0.04 1.64 1.64 1u2wA1 LEU 51 HD13 0.08 -0.05 -0.30 -0.04 0.93 0.62 1u2wA1 LEU 51 HD23 0.07 0.01 -0.18 -0.04 0.89 0.75 1u2wA1 CYS 52 H -0.14 0.41 -0.27 -0.55 8.50 7.95 1u2wA1 CYS 52 HA -0.09 0.00 0.72 -0.75 4.58 4.47 1u2wA1 CYS 52 HB2 -0.45 0.19 0.12 -0.04 2.97 2.79 1u2wA1 CYS 52 HB3 -0.18 -0.10 0.10 -0.04 2.97 2.75 1u2wA1 GLN 53 H -0.17 0.31 -0.39 -0.55 8.47 7.68 1u2wA1 GLN 53 HA -0.11 0.12 0.83 -0.75 4.36 4.45 1u2wA1 GLN 53 HB2 -0.09 0.05 0.13 -0.04 2.15 2.21 1u2wA1 GLN 53 HB3 -0.06 -0.09 0.02 -0.04 2.02 1.84 1u2wA1 GLN 53 HG2 -0.64 0.33 -0.02 -0.04 2.40 2.02 1u2wA1 GLN 53 HG3 -0.14 -0.08 -0.04 -0.04 2.39 2.08 1u2wA1 GLN 53 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.81 1u2wA1 GLN 53 HE22 -0.05 -0.04 0.00 -0.04 7.69 7.56 1u2wA1 ASP 54 H -0.04 0.55 0.23 -0.55 8.40 8.59 1u2wA1 ASP 54 HA -0.01 0.13 0.91 -0.75 4.63 4.90 1u2wA1 ASP 54 HB2 0.00 0.05 0.02 -0.04 2.71 2.74 1u2wA1 ASP 54 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.60 1u2wA1 GLU 55 H -0.00 0.07 0.12 -0.55 8.60 8.25 1u2wA1 GLU 55 HA -0.00 0.14 0.23 -0.75 4.29 3.90 1u2wA1 GLU 55 HB2 0.00 -0.06 0.16 -0.04 2.09 2.15 1u2wA1 GLU 55 HB3 0.00 0.00 -0.03 -0.04 1.99 1.93 1u2wA1 GLU 55 HG2 -0.01 0.01 0.01 -0.04 2.34 2.32 1u2wA1 GLU 55 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.33 1u2wA1 GLU 56 H 0.02 0.07 0.01 -0.55 8.60 8.15 1u2wA1 GLU 56 HA 0.06 0.68 1.02 -0.75 4.29 5.30 1u2wA1 GLU 56 HB2 0.02 -0.10 -0.03 -0.04 2.09 1.93 1u2wA1 GLU 56 HB3 0.03 -0.08 -0.17 -0.04 1.99 1.73 1u2wA1 GLU 56 HG2 0.03 0.15 -0.37 -0.04 2.34 2.11 1u2wA1 GLU 56 HG3 0.02 -0.07 -0.50 -0.04 2.34 1.74 1u2wA1 LEU 57 H 0.13 0.54 0.34 -0.55 8.37 8.83 1u2wA1 LEU 57 HA 0.06 0.12 0.89 -0.75 4.35 4.67 1u2wA1 LEU 57 HB2 0.09 0.02 -0.02 -0.04 1.64 1.69 1u2wA1 LEU 57 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 1u2wA1 LEU 57 HG 0.04 0.04 -0.51 -0.04 1.64 1.17 1u2wA1 LEU 57 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 1u2wA1 LEU 57 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1u2wA1 CYS 58 H 0.07 0.09 0.19 -0.55 8.50 8.31 1u2wA1 CYS 58 HA 0.18 0.40 0.93 -0.75 4.58 5.33 1u2wA1 CYS 58 HB2 0.06 0.03 0.22 -0.04 2.97 3.25 1u2wA1 CYS 58 HB3 0.05 0.13 0.10 -0.04 2.97 3.21 1u2wA1 VAL 59 H 0.19 0.29 0.19 -0.55 8.24 8.36 1u2wA1 VAL 59 HA 0.01 0.13 0.34 -0.75 4.13 3.86 1u2wA1 VAL 59 HB 0.13 0.10 0.09 -0.04 2.12 2.39 1u2wA1 VAL 59 HG13 0.06 0.01 0.04 -0.04 0.97 1.04 1u2wA1 VAL 59 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.82 1u2wA1 CYS 60 H 0.05 0.11 -0.17 -0.55 8.50 7.94 1u2wA1 CYS 60 HA 0.02 0.08 0.52 -0.75 4.58 4.44 1u2wA1 CYS 60 HB2 0.03 -0.00 0.10 -0.04 2.97 3.05 1u2wA1 CYS 60 HB3 0.02 0.08 0.03 -0.04 2.97 3.05 1u2wA1 ASP 61 H 0.04 0.07 -0.17 -0.55 8.40 7.79 1u2wA1 ASP 61 HA 0.02 0.08 0.36 -0.75 4.63 4.33 1u2wA1 ASP 61 HB2 0.05 0.13 0.14 -0.04 2.71 2.99 1u2wA1 ASP 61 HB3 0.03 0.08 -0.03 -0.04 2.70 2.74 1u2wA1 ILE 62 H 0.03 0.30 -0.38 -0.55 8.25 7.65 1u2wA1 ILE 62 HA 0.02 0.08 0.32 -0.75 4.18 3.84 1u2wA1 ILE 62 HB -0.02 0.01 0.08 -0.04 1.89 1.93 1u2wA1 ILE 62 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.42 1u2wA1 ILE 62 HG13 0.03 -0.05 -0.10 -0.04 1.21 1.04 1u2wA1 ILE 62 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 1u2wA1 ILE 62 HD13 -0.02 0.02 -0.24 -0.04 0.88 0.59 1u2wA1 ALA 63 H 0.01 0.54 -0.05 -0.55 8.40 8.35 1u2wA1 ALA 63 HA 0.03 -0.04 0.37 -0.75 4.34 3.94 1u2wA1 ALA 63 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 1u2wA1 ASN 64 H 0.02 0.54 -0.20 -0.55 8.53 8.34 1u2wA1 ASN 64 HA 0.01 0.03 0.43 -0.75 4.76 4.48 1u2wA1 ASN 64 HB2 0.01 0.05 0.11 -0.04 2.88 3.02 1u2wA1 ASN 64 HB3 0.02 0.06 0.05 -0.04 2.79 2.87 1u2wA1 ASN 64 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1u2wA1 ASN 64 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1u2wA1 ILE 65 H 0.02 0.63 0.00 -0.55 8.25 8.35 1u2wA1 ILE 65 HA 0.02 0.02 0.52 -0.75 4.18 3.98 1u2wA1 ILE 65 HB 0.02 0.02 0.15 -0.04 1.89 2.05 1u2wA1 ILE 65 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 1u2wA1 ILE 65 HG13 0.02 0.04 0.11 -0.04 1.21 1.34 1u2wA1 ILE 65 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1u2wA1 ILE 65 HD13 0.03 -0.04 -0.16 -0.04 0.88 0.67 1u2wA1 LEU 66 H 0.02 0.54 -0.15 -0.55 8.37 8.23 1u2wA1 LEU 66 HA 0.01 0.06 0.44 -0.75 4.35 4.10 1u2wA1 LEU 66 HB2 0.02 0.16 0.11 -0.04 1.64 1.90 1u2wA1 LEU 66 HB3 0.03 -0.10 -0.14 -0.04 1.64 1.38 1u2wA1 LEU 66 HG -0.01 -0.05 0.03 -0.04 1.64 1.57 1u2wA1 LEU 66 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 1u2wA1 LEU 66 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1u2wA1 GLY 67 H 0.02 0.31 -0.33 -0.55 8.43 7.88 1u2wA1 GLY 67 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 1u2wA1 GLY 67 HA3 0.01 0.03 0.48 -0.51 4.01 4.02 1u2wA1 VAL 68 H 0.02 0.52 0.11 -0.55 8.24 8.34 1u2wA1 VAL 68 HA 0.02 0.18 0.82 -0.75 4.13 4.39 1u2wA1 VAL 68 HB 0.05 -0.16 0.09 -0.04 2.12 2.06 1u2wA1 VAL 68 HG13 0.05 0.05 -0.29 -0.04 0.97 0.75 1u2wA1 VAL 68 HG23 0.08 0.03 -0.14 -0.04 0.95 0.87 1u2wA1 THR 69 H 0.01 0.09 0.15 -0.55 8.28 7.98 1u2wA1 THR 69 HA 0.00 0.18 0.43 -0.75 4.39 4.25 1u2wA1 THR 69 HB -0.00 -0.04 0.17 -0.04 4.32 4.41 1u2wA1 THR 69 HG23 -0.00 0.06 0.07 -0.04 1.22 1.30 1u2wA1 ILE 70 H 0.00 0.22 0.18 -0.55 8.25 8.10 1u2wA1 ILE 70 HA 0.01 0.12 0.52 -0.75 4.18 4.07 1u2wA1 ILE 70 HB 0.00 0.00 0.11 -0.04 1.89 1.97 1u2wA1 ILE 70 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 1u2wA1 ILE 70 HG13 0.01 0.02 0.09 -0.04 1.21 1.29 1u2wA1 ILE 70 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1u2wA1 ILE 70 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 1u2wA1 ALA 71 H -0.01 0.11 -0.10 -0.55 8.40 7.85 1u2wA1 ALA 71 HA -0.01 0.11 0.51 -0.75 4.34 4.21 1u2wA1 ALA 71 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1u2wA1 ASN 72 H -0.02 0.04 -0.28 -0.55 8.53 7.73 1u2wA1 ASN 72 HA -0.10 0.08 0.36 -0.75 4.76 4.34 1u2wA1 ASN 72 HB2 -0.03 -0.04 0.11 -0.04 2.88 2.87 1u2wA1 ASN 72 HB3 0.02 0.08 0.07 -0.04 2.79 2.93 1u2wA1 ASN 72 HD21 -0.11 0.04 -0.00 -0.04 7.03 6.92 1u2wA1 ASN 72 HD22 -0.18 -0.02 0.03 -0.04 7.74 7.53 1u2wA1 ALA 73 H 0.02 0.51 -0.15 -0.55 8.40 8.24 1u2wA1 ALA 73 HA 0.12 0.05 0.47 -0.75 4.34 4.23 1u2wA1 ALA 73 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1u2wA1 SER 74 H -0.01 0.59 -0.16 -0.55 8.46 8.32 1u2wA1 SER 74 HA -0.08 -0.01 0.43 -0.75 4.49 4.08 1u2wA1 SER 74 HB2 -0.01 0.14 0.18 -0.04 3.95 4.22 1u2wA1 SER 74 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.86 1u2wA1 HIS 75 H 0.03 0.54 -0.17 -0.55 8.41 8.27 1u2wA1 HIS 75 HA -0.07 0.01 0.39 -0.75 4.63 4.21 1u2wA1 HIS 75 HB2 -0.11 -0.01 0.09 -0.04 3.26 3.18 1u2wA1 HIS 75 HB3 -0.26 0.16 0.19 -0.04 3.20 3.25 1u2wA1 HIS 75 HD2 -0.06 -0.01 0.01 -0.04 6.97 6.87 1u2wA1 HIS 75 HE1 -0.05 0.01 -0.06 -0.04 7.75 7.61 1u2wA1 HIS 76 H -0.04 0.54 -0.15 -0.55 8.41 8.22 1u2wA1 HIS 76 HA -0.08 0.03 0.45 -0.75 4.63 4.28 1u2wA1 HIS 76 HB2 -0.00 0.09 0.15 -0.04 3.26 3.46 1u2wA1 HIS 76 HB3 -0.01 -0.03 -0.04 -0.04 3.20 3.08 1u2wA1 HIS 76 HD2 0.03 -0.03 -0.19 -0.04 6.97 6.74 1u2wA1 HIS 76 HE1 0.09 -0.00 -0.01 -0.04 7.75 7.78 1u2wA1 LEU 77 H -0.05 0.54 -0.22 -0.55 8.37 8.11 1u2wA1 LEU 77 HA -0.06 0.02 0.39 -0.75 4.35 3.95 1u2wA1 LEU 77 HB2 -0.24 0.08 0.12 -0.04 1.64 1.57 1u2wA1 LEU 77 HB3 -0.39 -0.03 -0.05 -0.04 1.64 1.13 1u2wA1 LEU 77 HG -0.19 0.02 -0.03 -0.04 1.64 1.40 1u2wA1 LEU 77 HD13 -0.67 -0.03 -0.15 -0.04 0.93 0.04 1u2wA1 LEU 77 HD23 -0.43 -0.00 -0.09 -0.04 0.89 0.32 1u2wA1 ARG 78 H -0.08 0.59 -0.13 -0.55 8.46 8.28 1u2wA1 ARG 78 HA 0.04 0.01 0.42 -0.75 4.34 4.06 1u2wA1 ARG 78 HB2 -0.12 0.13 0.20 -0.04 1.90 2.06 1u2wA1 ARG 78 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 1u2wA1 ARG 78 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 1u2wA1 ARG 78 HG3 -0.06 0.13 0.03 -0.04 1.67 1.73 1u2wA1 ARG 78 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1u2wA1 ARG 78 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1u2wA1 THR 79 H -0.13 0.48 -0.17 -0.55 8.28 7.90 1u2wA1 THR 79 HA -0.03 0.02 0.40 -0.75 4.39 4.03 1u2wA1 THR 79 HB -0.05 0.14 0.16 -0.04 4.32 4.54 1u2wA1 THR 79 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1u2wA1 LEU 80 H 0.03 0.51 -0.11 -0.55 8.37 8.25 1u2wA1 LEU 80 HA 0.03 0.05 0.46 -0.75 4.35 4.14 1u2wA1 LEU 80 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 1u2wA1 LEU 80 HB3 0.05 -0.11 -0.05 -0.04 1.64 1.49 1u2wA1 LEU 80 HG 0.03 0.20 0.08 -0.04 1.64 1.91 1u2wA1 LEU 80 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 1u2wA1 LEU 80 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1u2wA1 TYR 81 H 0.19 0.59 -0.25 -0.55 8.29 8.28 1u2wA1 TYR 81 HA 0.09 0.09 0.42 -0.75 4.56 4.40 1u2wA1 TYR 81 HB2 0.15 0.03 0.08 -0.04 3.06 3.28 1u2wA1 TYR 81 HB3 0.08 0.14 0.19 -0.04 2.98 3.35 1u2wA1 TYR 81 HD2 0.18 0.05 -0.11 -0.04 7.15 7.23 1u2wA1 TYR 81 HE2 0.05 -0.06 0.02 -0.04 6.85 6.82 1u2wA1 LYS 82 H 0.12 0.47 -0.18 -0.55 8.42 8.27 1u2wA1 LYS 82 HA -0.01 0.02 0.40 -0.75 4.32 3.98 1u2wA1 LYS 82 HB2 0.08 0.03 0.13 -0.04 1.87 2.07 1u2wA1 LYS 82 HB3 0.03 0.11 0.10 -0.04 1.79 1.99 1u2wA1 LYS 82 HG2 0.01 -0.01 0.13 -0.04 1.46 1.55 1u2wA1 LYS 82 HG3 0.04 -0.05 0.06 -0.04 1.46 1.48 1u2wA1 LYS 82 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1u2wA1 LYS 82 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1u2wA1 LYS 82 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1u2wA1 LYS 82 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1u2wA1 GLN 83 H -0.01 0.32 -0.56 -0.55 8.47 7.68 1u2wA1 GLN 83 HA -0.03 0.14 0.75 -0.75 4.36 4.47 1u2wA1 GLN 83 HB2 0.00 0.06 0.11 -0.04 2.15 2.28 1u2wA1 GLN 83 HB3 -0.00 -0.08 0.17 -0.04 2.02 2.07 1u2wA1 GLN 83 HG2 0.01 0.09 -0.07 -0.04 2.40 2.38 1u2wA1 GLN 83 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 1u2wA1 GLN 83 HE21 0.00 -0.05 -0.06 -0.04 6.97 6.82 1u2wA1 GLN 83 HE22 0.01 0.00 -0.11 -0.04 7.69 7.55 1u2wA1 GLY 84 H -0.12 0.44 -0.25 -0.55 8.43 7.95 1u2wA1 GLY 84 HA2 -0.14 0.12 0.33 -0.51 4.01 3.81 1u2wA1 GLY 84 HA3 -0.06 -0.00 0.39 -0.51 4.01 3.82 1u2wA1 VAL 85 H 0.00 0.52 -0.11 -0.55 8.24 8.10 1u2wA1 VAL 85 HA 0.02 0.02 0.43 -0.75 4.13 3.84 1u2wA1 VAL 85 HB 0.03 -0.01 0.07 -0.04 2.12 2.18 1u2wA1 VAL 85 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1u2wA1 VAL 85 HG23 0.02 0.01 -0.02 -0.04 0.95 0.91 1u2wA1 VAL 86 H 0.08 0.20 -0.18 -0.55 8.24 7.79 1u2wA1 VAL 86 HA 0.10 0.18 0.85 -0.75 4.13 4.51 1u2wA1 VAL 86 HB 0.23 0.12 0.04 -0.04 2.12 2.48 1u2wA1 VAL 86 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.73 1u2wA1 VAL 86 HG23 0.25 -0.06 -0.21 -0.04 0.95 0.89 1u2wA1 ASN 87 H 0.15 0.68 0.14 -0.55 8.53 8.96 1u2wA1 ASN 87 HA 0.26 0.16 0.85 -0.75 4.76 5.27 1u2wA1 ASN 87 HB2 0.03 0.01 -0.05 -0.04 2.88 2.84 1u2wA1 ASN 87 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 1u2wA1 ASN 87 HD21 -0.01 0.46 0.21 -0.04 7.03 7.64 1u2wA1 ASN 87 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1u2wA1 PHE 88 H -0.13 0.20 0.19 -0.55 8.34 8.05 1u2wA1 PHE 88 HA -0.13 0.39 0.83 -0.75 4.62 4.96 1u2wA1 PHE 88 HB2 -0.50 -0.04 0.04 -0.04 3.15 2.62 1u2wA1 PHE 88 HB3 -0.25 -0.01 -0.16 -0.04 3.06 2.59 1u2wA1 PHE 88 HD2 -0.22 0.01 -0.20 -0.04 7.28 6.83 1u2wA1 PHE 88 HE2 -0.41 0.01 -0.05 -0.04 7.38 6.89 1u2wA1 PHE 88 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.15 1u2wA1 ARG 89 H 0.04 0.48 0.21 -0.55 8.46 8.64 1u2wA1 ARG 89 HA -0.04 0.17 0.60 -0.75 4.34 4.32 1u2wA1 ARG 89 HB2 -0.04 0.06 -0.07 -0.04 1.90 1.81 1u2wA1 ARG 89 HB3 -0.02 0.05 -0.13 -0.04 1.80 1.66 1u2wA1 ARG 89 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 1u2wA1 ARG 89 HG3 -0.01 0.01 0.07 -0.04 1.67 1.70 1u2wA1 ARG 89 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1u2wA1 ARG 89 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 1u2wA1 LEU 94 HA -0.03 -0.13 0.31 -0.75 4.35 3.74 1u2wA1 LEU 94 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 1u2wA1 LEU 94 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 1u2wA1 LEU 94 HG -0.01 0.02 -0.28 -0.04 1.64 1.33 1u2wA1 LEU 94 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.81 1u2wA1 LEU 94 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.83 1u2wA1 ALA 95 H -0.07 0.01 0.08 -0.55 8.40 7.86 1u2wA1 ALA 95 HA -0.12 0.29 0.79 -0.75 4.34 4.55 1u2wA1 ALA 95 HB3 -0.37 -0.03 0.05 -0.04 1.41 1.02 1u2wA1 LEU 96 H -0.13 0.65 0.32 -0.55 8.37 8.66 1u2wA1 LEU 96 HA -0.06 0.14 0.80 -0.75 4.35 4.48 1u2wA1 LEU 96 HB2 -0.03 -0.00 0.05 -0.04 1.64 1.62 1u2wA1 LEU 96 HB3 0.00 -0.02 -0.13 -0.04 1.64 1.45 1u2wA1 LEU 96 HG -0.02 -0.00 -0.43 -0.04 1.64 1.15 1u2wA1 LEU 96 HD13 -0.02 0.05 -0.13 -0.04 0.93 0.78 1u2wA1 LEU 96 HD23 0.01 -0.03 -0.18 -0.04 0.89 0.65 1u2wA1 TYR 97 H 0.19 0.76 0.35 -0.55 8.29 9.05 1u2wA1 TYR 97 HA 0.12 0.36 1.01 -0.75 4.56 5.29 1u2wA1 TYR 97 HB2 0.05 -0.05 0.07 -0.04 3.06 3.09 1u2wA1 TYR 97 HB3 0.09 0.06 0.04 -0.04 2.98 3.13 1u2wA1 TYR 97 HD2 0.09 0.17 -0.10 -0.04 7.15 7.27 1u2wA1 TYR 97 HE2 -0.07 -0.08 -0.09 -0.04 6.85 6.57 1u2wA1 SER 98 H 0.18 0.58 0.39 -0.55 8.46 9.07 1u2wA1 SER 98 HA 0.08 0.29 0.88 -0.75 4.49 4.99 1u2wA1 SER 98 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 1u2wA1 SER 98 HB3 0.04 0.13 0.05 -0.04 3.93 4.11 1u2wA1 LEU 99 H 0.03 0.30 0.19 -0.55 8.37 8.34 1u2wA1 LEU 99 HA 0.04 0.11 0.61 -0.75 4.35 4.36 1u2wA1 LEU 99 HB2 0.00 0.20 0.09 -0.04 1.64 1.89 1u2wA1 LEU 99 HB3 0.00 -0.08 -0.08 -0.04 1.64 1.44 1u2wA1 LEU 99 HG 0.01 -0.08 0.08 -0.04 1.64 1.61 1u2wA1 LEU 99 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1u2wA1 LEU 99 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 1u2wA1 GLY 100 H 0.04 0.85 0.21 -0.55 8.43 8.98 1u2wA1 GLY 100 HA2 0.02 -0.04 0.08 -0.51 4.01 3.56 1u2wA1 GLY 100 HA3 0.01 0.41 0.13 -0.51 4.01 4.05 1u2wA1 ASP 101 H 0.00 0.20 0.08 -0.55 8.40 8.14 1u2wA1 ASP 101 HA -0.04 0.19 0.30 -0.75 4.63 4.34 1u2wA1 ASP 101 HB2 -0.12 -0.14 0.20 -0.04 2.71 2.61 1u2wA1 ASP 101 HB3 -0.04 0.31 0.04 -0.04 2.70 2.96 1u2wA1 GLU 102 H -0.11 0.22 0.14 -0.55 8.60 8.31 1u2wA1 GLU 102 HA -0.03 0.10 0.45 -0.75 4.29 4.06 1u2wA1 GLU 102 HB2 -0.06 0.08 0.12 -0.04 2.09 2.18 1u2wA1 GLU 102 HB3 -0.13 0.01 0.13 -0.04 1.99 1.97 1u2wA1 GLU 102 HG2 -0.04 0.04 0.01 -0.04 2.34 2.30 1u2wA1 GLU 102 HG3 -0.03 -0.03 -0.08 -0.04 2.34 2.16 1u2wA1 HIS 103 H -0.17 0.11 -0.22 -0.55 8.41 7.59 1u2wA1 HIS 103 HA -0.00 0.07 0.41 -0.75 4.63 4.36 1u2wA1 HIS 103 HB2 -0.01 0.01 0.02 -0.04 3.26 3.25 1u2wA1 HIS 103 HB3 -0.00 0.04 -0.04 -0.04 3.20 3.16 1u2wA1 HIS 103 HD2 -0.00 0.00 -0.01 -0.04 6.97 6.92 1u2wA1 HIS 103 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 1u2wA1 ILE 104 H 0.07 0.18 -0.17 -0.55 8.25 7.78 1u2wA1 ILE 104 HA 0.05 0.05 0.50 -0.75 4.18 4.02 1u2wA1 ILE 104 HB 0.03 0.08 0.18 -0.04 1.89 2.13 1u2wA1 ILE 104 HG12 0.05 -0.13 0.09 -0.04 1.49 1.46 1u2wA1 ILE 104 HG13 0.03 0.12 0.18 -0.04 1.21 1.50 1u2wA1 ILE 104 HG23 0.03 0.03 0.00 -0.04 0.93 0.95 1u2wA1 ILE 104 HD13 0.04 0.01 -0.04 -0.04 0.88 0.84 1u2wA1 ARG 105 H 0.02 0.24 -0.13 -0.55 8.46 8.04 1u2wA1 ARG 105 HA 0.01 0.07 0.43 -0.75 4.34 4.10 1u2wA1 ARG 105 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1u2wA1 ARG 105 HB3 0.00 0.09 0.18 -0.04 1.80 2.04 1u2wA1 ARG 105 HG2 0.00 -0.05 -0.14 -0.04 1.67 1.44 1u2wA1 ARG 105 HG3 -0.02 0.04 0.08 -0.04 1.67 1.73 1u2wA1 ARG 105 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1u2wA1 ARG 105 HD3 -0.02 0.04 0.02 -0.04 3.22 3.21 1u2wA1 GLN 106 H 0.04 0.45 -0.20 -0.55 8.47 8.21 1u2wA1 GLN 106 HA 0.03 0.00 0.32 -0.75 4.36 3.97 1u2wA1 GLN 106 HB2 0.07 0.08 0.20 -0.04 2.15 2.45 1u2wA1 GLN 106 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 1u2wA1 GLN 106 HG2 0.03 0.17 0.05 -0.04 2.40 2.61 1u2wA1 GLN 106 HG3 0.04 -0.04 0.00 -0.04 2.39 2.35 1u2wA1 GLN 106 HE21 0.02 0.01 -0.02 -0.04 6.97 6.95 1u2wA1 GLN 106 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1u2wA1 ILE 107 H 0.04 0.57 -0.01 -0.55 8.25 8.31 1u2wA1 ILE 107 HA 0.02 -0.02 0.39 -0.75 4.18 3.81 1u2wA1 ILE 107 HB 0.03 0.13 0.18 -0.04 1.89 2.19 1u2wA1 ILE 107 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 1u2wA1 ILE 107 HG13 0.02 0.05 0.08 -0.04 1.21 1.32 1u2wA1 ILE 107 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1u2wA1 ILE 107 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 1u2wA1 MET 108 H 0.04 0.53 -0.21 -0.55 8.47 8.29 1u2wA1 MET 108 HA 0.06 -0.01 0.46 -0.75 4.52 4.28 1u2wA1 MET 108 HB2 0.07 -0.01 0.07 -0.04 2.15 2.24 1u2wA1 MET 108 HB3 0.06 0.17 0.17 -0.04 2.03 2.39 1u2wA1 MET 108 HG2 0.21 0.02 -0.05 -0.04 2.63 2.77 1u2wA1 MET 108 HG3 0.20 -0.03 -0.20 -0.04 2.56 2.49 1u2wA1 MET 108 HE3 0.10 -0.00 -0.03 -0.04 2.10 2.13 1u2wA1 MET 109 H 0.05 0.50 -0.08 -0.55 8.47 8.40 1u2wA1 MET 109 HA 0.08 0.02 0.25 -0.75 4.52 4.12 1u2wA1 MET 109 HB2 0.04 0.04 0.14 -0.04 2.15 2.34 1u2wA1 MET 109 HB3 0.05 -0.06 0.03 -0.04 2.03 2.01 1u2wA1 MET 109 HG2 0.04 0.24 0.07 -0.04 2.63 2.94 1u2wA1 MET 109 HG3 0.03 -0.06 -0.02 -0.04 2.56 2.47 1u2wA1 MET 109 HE3 0.13 0.01 -0.05 -0.04 2.10 2.15 1u2wA1 ILE 110 H 0.04 0.66 -0.07 -0.55 8.25 8.33 1u2wA1 ILE 110 HA 0.04 0.00 0.57 -0.75 4.18 4.04 1u2wA1 ILE 110 HB 0.02 0.12 0.17 -0.04 1.89 2.16 1u2wA1 ILE 110 HG12 0.02 -0.06 0.02 -0.04 1.49 1.44 1u2wA1 ILE 110 HG13 0.03 0.01 0.07 -0.04 1.21 1.27 1u2wA1 ILE 110 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1u2wA1 ILE 110 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.69 1u2wA1 ALA 111 H 0.04 0.64 -0.06 -0.55 8.40 8.47 1u2wA1 ALA 111 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 1u2wA1 ALA 111 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 1u2wA1 LEU 112 H 0.05 0.49 -0.19 -0.55 8.37 8.18 1u2wA1 LEU 112 HA 0.02 0.01 0.38 -0.75 4.35 4.01 1u2wA1 LEU 112 HB2 0.06 0.10 0.19 -0.04 1.64 1.95 1u2wA1 LEU 112 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.58 1u2wA1 LEU 112 HG 0.03 0.05 0.04 -0.04 1.64 1.73 1u2wA1 LEU 112 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 1u2wA1 LEU 112 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 1u2wA1 ALA 113 H 0.05 0.61 -0.07 -0.55 8.40 8.45 1u2wA1 ALA 113 HA 0.03 -0.00 0.39 -0.75 4.34 4.00 1u2wA1 ALA 113 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 1u2wA1 HIS 114 H 0.13 0.61 -0.16 -0.55 8.41 8.45 1u2wA1 HIS 114 HA 0.00 -0.03 0.39 -0.75 4.63 4.24 1u2wA1 HIS 114 HB2 0.01 0.01 0.11 -0.04 3.26 3.34 1u2wA1 HIS 114 HB3 0.00 0.10 0.11 -0.04 3.20 3.37 1u2wA1 HIS 114 HD2 0.00 0.02 -0.11 -0.04 6.97 6.83 1u2wA1 HIS 114 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1u2wA1 LYS 115 H 0.05 0.51 -0.21 -0.55 8.42 8.21 1u2wA1 LYS 115 HA -0.09 0.02 0.50 -0.75 4.32 3.99 1u2wA1 LYS 115 HB2 0.02 0.12 0.15 -0.04 1.87 2.12 1u2wA1 LYS 115 HB3 -0.01 0.04 0.06 -0.04 1.79 1.83 1u2wA1 LYS 115 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1u2wA1 LYS 115 HG3 -0.03 -0.00 0.14 -0.04 1.46 1.53 1u2wA1 LYS 115 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1u2wA1 LYS 115 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1u2wA1 LYS 115 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1u2wA1 LYS 115 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1u2wA1 LYS 116 H -0.03 0.38 -0.39 -0.55 8.42 7.82 1u2wA1 LYS 116 HA -0.04 0.07 0.64 -0.75 4.32 4.24 1u2wA1 LYS 116 HB2 -0.01 0.16 0.09 -0.04 1.87 2.06 1u2wA1 LYS 116 HB3 -0.02 -0.11 0.08 -0.04 1.79 1.70 1u2wA1 LYS 116 HG2 -0.01 0.23 0.02 -0.04 1.46 1.67 1u2wA1 LYS 116 HG3 -0.01 -0.10 0.00 -0.04 1.46 1.32 1u2wA1 LYS 116 HD2 -0.03 0.10 -0.06 -0.04 1.69 1.66 1u2wA1 LYS 116 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.51 1u2wA1 LYS 116 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1u2wA1 LYS 116 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.93 1u2wA1 GLU 117 H -0.12 0.34 -0.29 -0.55 8.60 7.98 1u2wA1 GLU 117 HA -0.05 -0.03 0.50 -0.75 4.29 3.97 1u2wA1 GLU 117 HB2 -0.22 0.13 0.06 -0.04 2.09 2.02 1u2wA1 GLU 117 HB3 -0.08 -0.06 -0.02 -0.04 1.99 1.78 1u2wA1 GLU 117 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.22 1u2wA1 GLU 117 HG3 -0.08 0.15 0.10 -0.04 2.34 2.47 1u2wA1 VAL 118 H -0.03 0.10 0.17 -0.55 8.24 7.92 1u2wA1 VAL 118 HA -0.04 0.18 0.88 -0.75 4.13 4.40 1u2wA1 VAL 118 HB -0.02 -0.04 0.15 -0.04 2.12 2.17 1u2wA1 VAL 118 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1u2wA1 VAL 118 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 1u2wA1 LYS 119 H -0.03 0.27 -0.00 -0.55 8.42 8.10 1u2wA1 LYS 119 HA -0.02 0.04 0.08 -0.75 4.32 3.67 1u2wA1 LYS 119 HB2 -0.01 -0.04 -0.30 -0.04 1.87 1.48 1u2wA1 LYS 119 HB3 -0.01 0.31 0.20 -0.04 1.79 2.24 1u2wA1 LYS 119 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.45 1u2wA1 LYS 119 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.38 1u2wA1 LYS 119 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1u2wA1 LYS 119 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1u2wA1 LYS 119 HE2 -0.00 0.08 0.06 -0.04 2.99 3.08 1u2wA1 LYS 119 HE3 0.00 -0.02 0.03 -0.04 2.99 2.95