============================================================================= 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 22.830 64.163 18.242 -99.200 -91.000 TYR 39 0.840 31.833 36.291 -12.817 -99.200 -91.000 HIS 65 0.900 50.362 37.920 -2.635 -99.200 -91.000 HIS 66 0.900 46.605 38.472 -6.258 -99.200 -91.000 TYR 71 0.840 43.611 27.428 2.710 -99.200 -91.000 PHE 78 1.000 44.874 23.657 -0.133 -99.200 -91.000 TYR 87 0.840 44.433 27.066 -4.789 -99.200 -91.000 HIS 93 0.900 27.474 31.272 3.864 -99.200 -91.000 HIS 104 0.900 23.905 48.223 -4.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u2wB1 GLY 11 HA2 0.05 0.01 0.13 -0.51 4.01 3.69 1u2wB1 GLY 11 HA3 0.04 -0.10 0.17 -0.51 4.01 3.61 1u2wB1 TYR 12 H 0.12 0.21 0.05 -0.55 8.29 8.12 1u2wB1 TYR 12 HA -0.00 0.14 0.71 -0.75 4.56 4.65 1u2wB1 TYR 12 HB2 -0.00 0.10 -0.05 -0.04 3.06 3.07 1u2wB1 TYR 12 HB3 -0.00 -0.01 0.09 -0.04 2.98 3.02 1u2wB1 TYR 12 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 1u2wB1 TYR 12 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1u2wB1 ASP 13 H -0.41 0.21 0.10 -0.55 8.40 7.76 1u2wB1 ASP 13 HA -0.25 0.03 0.35 -0.75 4.63 4.01 1u2wB1 ASP 13 HB2 -0.72 0.08 -0.25 -0.04 2.71 1.78 1u2wB1 ASP 13 HB3 -0.15 -0.09 0.27 -0.04 2.70 2.69 1u2wB1 GLU 14 H -0.07 0.15 -0.19 -0.55 8.60 7.95 1u2wB1 GLU 14 HA -0.01 0.14 0.08 -0.75 4.29 3.75 1u2wB1 GLU 14 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.07 1u2wB1 GLU 14 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 1u2wB1 GLU 14 HG2 0.00 -0.14 -0.12 -0.04 2.34 2.04 1u2wB1 GLU 14 HG3 0.00 0.13 -0.02 -0.04 2.34 2.41 1u2wB1 GLU 15 H -0.05 0.04 -0.23 -0.55 8.60 7.82 1u2wB1 GLU 15 HA -0.02 0.11 0.43 -0.75 4.29 4.06 1u2wB1 GLU 15 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 1u2wB1 GLU 15 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 1u2wB1 GLU 15 HG2 -0.02 0.02 -0.11 -0.04 2.34 2.19 1u2wB1 GLU 15 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1u2wB1 LYS 16 H -0.05 0.09 -0.08 -0.55 8.42 7.83 1u2wB1 LYS 16 HA -0.02 0.08 0.51 -0.75 4.32 4.13 1u2wB1 LYS 16 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.90 1u2wB1 LYS 16 HB3 -0.05 0.04 0.16 -0.04 1.79 1.91 1u2wB1 LYS 16 HG2 -0.00 0.03 -0.38 -0.04 1.46 1.07 1u2wB1 LYS 16 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1u2wB1 LYS 16 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1u2wB1 LYS 16 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1u2wB1 LYS 16 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1u2wB1 LYS 16 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1u2wB1 VAL 17 H -0.02 0.58 -0.00 -0.55 8.24 8.26 1u2wB1 VAL 17 HA 0.01 0.02 0.47 -0.75 4.13 3.88 1u2wB1 VAL 17 HB 0.01 0.05 0.06 -0.04 2.12 2.20 1u2wB1 VAL 17 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1u2wB1 VAL 17 HG23 0.05 0.02 0.05 -0.04 0.95 1.04 1u2wB1 ASN 18 H -0.00 0.67 -0.12 -0.55 8.53 8.53 1u2wB1 ASN 18 HA 0.00 -0.00 0.41 -0.75 4.76 4.42 1u2wB1 ASN 18 HB2 -0.01 0.08 0.26 -0.04 2.88 3.17 1u2wB1 ASN 18 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.72 1u2wB1 ASN 18 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 1u2wB1 ASN 18 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1u2wB1 ARG 19 H -0.01 0.54 -0.12 -0.55 8.46 8.32 1u2wB1 ARG 19 HA -0.00 0.02 0.34 -0.75 4.34 3.94 1u2wB1 ARG 19 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 1u2wB1 ARG 19 HB3 -0.01 0.09 0.23 -0.04 1.80 2.07 1u2wB1 ARG 19 HG2 -0.00 -0.03 -0.28 -0.04 1.67 1.32 1u2wB1 ARG 19 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 1u2wB1 ARG 19 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1u2wB1 ARG 19 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1u2wB1 ILE 20 H -0.00 0.65 -0.01 -0.55 8.25 8.34 1u2wB1 ILE 20 HA -0.00 -0.01 0.46 -0.75 4.18 3.88 1u2wB1 ILE 20 HB 0.01 0.08 0.15 -0.04 1.89 2.09 1u2wB1 ILE 20 HG12 -0.00 -0.03 0.07 -0.04 1.49 1.48 1u2wB1 ILE 20 HG13 0.00 -0.01 0.01 -0.04 1.21 1.18 1u2wB1 ILE 20 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1u2wB1 ILE 20 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 1u2wB1 GLN 21 H 0.00 0.73 -0.05 -0.55 8.47 8.61 1u2wB1 GLN 21 HA 0.00 -0.03 0.53 -0.75 4.36 4.10 1u2wB1 GLN 21 HB2 0.00 0.14 0.17 -0.04 2.15 2.42 1u2wB1 GLN 21 HB3 0.00 -0.07 0.04 -0.04 2.02 1.95 1u2wB1 GLN 21 HG2 0.01 -0.08 0.05 -0.04 2.40 2.34 1u2wB1 GLN 21 HG3 0.01 0.27 0.10 -0.04 2.39 2.73 1u2wB1 GLN 21 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1u2wB1 GLN 21 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1u2wB1 GLY 22 H -0.00 0.53 -0.28 -0.55 8.43 8.13 1u2wB1 GLY 22 HA2 -0.00 -0.03 0.44 -0.51 4.01 3.91 1u2wB1 GLY 22 HA3 -0.00 0.06 0.35 -0.51 4.01 3.91 1u2wB1 ASP 23 H -0.00 0.50 0.06 -0.55 8.40 8.41 1u2wB1 ASP 23 HA -0.00 0.01 0.44 -0.75 4.63 4.33 1u2wB1 ASP 23 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 1u2wB1 ASP 23 HB3 -0.00 0.04 0.14 -0.04 2.70 2.83 1u2wB1 LEU 24 H -0.00 0.64 -0.04 -0.55 8.37 8.42 1u2wB1 LEU 24 HA -0.00 -0.04 0.47 -0.75 4.35 4.03 1u2wB1 LEU 24 HB2 -0.00 0.15 0.22 -0.04 1.64 1.96 1u2wB1 LEU 24 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.54 1u2wB1 LEU 24 HG -0.00 0.03 0.06 -0.04 1.64 1.70 1u2wB1 LEU 24 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1u2wB1 LEU 24 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1u2wB1 GLN 25 H -0.00 0.57 -0.14 -0.55 8.47 8.36 1u2wB1 GLN 25 HA -0.00 -0.02 0.50 -0.75 4.36 4.08 1u2wB1 GLN 25 HB2 -0.00 -0.05 0.14 -0.04 2.15 2.20 1u2wB1 GLN 25 HB3 -0.00 0.13 0.20 -0.04 2.02 2.30 1u2wB1 GLN 25 HG2 -0.00 0.02 -0.13 -0.04 2.40 2.24 1u2wB1 GLN 25 HG3 -0.00 -0.04 0.09 -0.04 2.39 2.39 1u2wB1 GLN 25 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 1u2wB1 GLN 25 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1u2wB1 THR 26 H -0.00 0.36 -0.34 -0.55 8.28 7.75 1u2wB1 THR 26 HA -0.00 0.03 0.36 -0.75 4.39 4.02 1u2wB1 THR 26 HB -0.00 -0.10 0.16 -0.04 4.32 4.34 1u2wB1 THR 26 HG23 -0.00 0.05 0.07 -0.04 1.22 1.29 1u2wB1 VAL 27 H -0.01 0.54 -0.49 -0.55 8.24 7.74 1u2wB1 VAL 27 HA -0.01 0.08 0.94 -0.75 4.13 4.38 1u2wB1 VAL 27 HB -0.01 0.11 -0.11 -0.04 2.12 2.08 1u2wB1 VAL 27 HG13 -0.01 0.01 0.00 -0.04 0.97 0.94 1u2wB1 VAL 27 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1u2wB1 ASP 28 H -0.01 0.17 0.11 -0.55 8.40 8.12 1u2wB1 ASP 28 HA -0.01 0.15 0.66 -0.75 4.63 4.68 1u2wB1 ASP 28 HB2 -0.01 0.11 0.10 -0.04 2.71 2.87 1u2wB1 ASP 28 HB3 -0.02 0.03 0.21 -0.04 2.70 2.88 1u2wB1 ILE 29 H -0.01 0.58 0.07 -0.55 8.25 8.34 1u2wB1 ILE 29 HA -0.01 0.06 0.18 -0.75 4.18 3.65 1u2wB1 ILE 29 HB -0.01 0.06 0.13 -0.04 1.89 2.03 1u2wB1 ILE 29 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 1u2wB1 ILE 29 HG13 -0.01 0.06 0.03 -0.04 1.21 1.25 1u2wB1 ILE 29 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1u2wB1 ILE 29 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1u2wB1 SER 30 H -0.01 0.17 -0.06 -0.55 8.46 8.02 1u2wB1 SER 30 HA -0.00 0.07 0.44 -0.75 4.49 4.25 1u2wB1 SER 30 HB2 -0.00 0.05 0.12 -0.04 3.95 4.07 1u2wB1 SER 30 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 1u2wB1 GLY 31 H -0.01 0.15 -0.37 -0.55 8.43 7.65 1u2wB1 GLY 31 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1u2wB1 GLY 31 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 1u2wB1 VAL 32 H -0.01 0.41 -0.09 -0.55 8.24 8.00 1u2wB1 VAL 32 HA -0.02 0.04 0.50 -0.75 4.13 3.89 1u2wB1 VAL 32 HB -0.02 0.08 0.18 -0.04 2.12 2.33 1u2wB1 VAL 32 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1u2wB1 VAL 32 HG23 -0.03 0.02 0.01 -0.04 0.95 0.92 1u2wB1 SER 33 H -0.01 0.63 -0.04 -0.55 8.46 8.50 1u2wB1 SER 33 HA -0.01 -0.01 0.47 -0.75 4.49 4.19 1u2wB1 SER 33 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 1u2wB1 SER 33 HB3 -0.00 0.15 0.21 -0.04 3.93 4.24 1u2wB1 GLN 34 H -0.00 0.49 -0.11 -0.55 8.47 8.30 1u2wB1 GLN 34 HA 0.00 -0.01 0.42 -0.75 4.36 4.02 1u2wB1 GLN 34 HB2 -0.01 0.11 0.18 -0.04 2.15 2.39 1u2wB1 GLN 34 HB3 -0.00 -0.01 -0.01 -0.04 2.02 1.96 1u2wB1 GLN 34 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 1u2wB1 GLN 34 HG3 -0.00 0.07 0.06 -0.04 2.39 2.48 1u2wB1 GLN 34 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1u2wB1 GLN 34 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 1u2wB1 ILE 35 H -0.01 0.54 -0.06 -0.55 8.25 8.18 1u2wB1 ILE 35 HA -0.00 0.05 0.50 -0.75 4.18 3.98 1u2wB1 ILE 35 HB -0.01 0.08 0.18 -0.04 1.89 2.09 1u2wB1 ILE 35 HG12 0.01 -0.10 -0.03 -0.04 1.49 1.32 1u2wB1 ILE 35 HG13 0.00 0.07 0.08 -0.04 1.21 1.32 1u2wB1 ILE 35 HG23 -0.01 0.01 0.06 -0.04 0.93 0.95 1u2wB1 ILE 35 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1u2wB1 LEU 36 H -0.00 0.63 -0.07 -0.55 8.37 8.38 1u2wB1 LEU 36 HA 0.00 0.02 0.49 -0.75 4.35 4.10 1u2wB1 LEU 36 HB2 -0.00 0.06 0.09 -0.04 1.64 1.75 1u2wB1 LEU 36 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 1u2wB1 LEU 36 HG -0.01 0.14 0.07 -0.04 1.64 1.80 1u2wB1 LEU 36 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1u2wB1 LEU 36 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1u2wB1 LYS 37 H 0.00 0.70 -0.13 -0.55 8.42 8.44 1u2wB1 LYS 37 HA 0.01 -0.01 0.51 -0.75 4.32 4.07 1u2wB1 LYS 37 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 1u2wB1 LYS 37 HB3 0.01 0.22 0.20 -0.04 1.79 2.17 1u2wB1 LYS 37 HG2 0.01 0.03 -0.27 -0.04 1.46 1.19 1u2wB1 LYS 37 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.30 1u2wB1 LYS 37 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1u2wB1 LYS 37 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1u2wB1 LYS 37 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1u2wB1 LYS 37 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1u2wB1 ALA 38 H 0.01 0.48 -0.21 -0.55 8.40 8.13 1u2wB1 ALA 38 HA 0.02 -0.03 0.44 -0.75 4.34 4.01 1u2wB1 ALA 38 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1u2wB1 ILE 39 H 0.01 0.42 -0.21 -0.55 8.25 7.92 1u2wB1 ILE 39 HA 0.01 0.01 0.19 -0.75 4.18 3.64 1u2wB1 ILE 39 HB 0.01 0.08 0.07 -0.04 1.89 2.01 1u2wB1 ILE 39 HG12 0.02 -0.06 -0.03 -0.04 1.49 1.38 1u2wB1 ILE 39 HG13 0.02 0.03 0.02 -0.04 1.21 1.24 1u2wB1 ILE 39 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 1u2wB1 ILE 39 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1u2wB1 ALA 40 H 0.01 0.43 -0.22 -0.55 8.40 8.07 1u2wB1 ALA 40 HA 0.00 0.00 0.31 -0.75 4.34 3.90 1u2wB1 ALA 40 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1u2wB1 ASP 41 H 0.00 0.35 -0.31 -0.55 8.40 7.90 1u2wB1 ASP 41 HA -0.00 0.01 0.46 -0.75 4.63 4.34 1u2wB1 ASP 41 HB2 0.02 0.13 0.13 -0.04 2.71 2.94 1u2wB1 ASP 41 HB3 -0.02 0.06 0.09 -0.04 2.70 2.79 1u2wB1 GLU 42 H -0.02 0.10 0.21 -0.55 8.60 8.34 1u2wB1 GLU 42 HA -0.03 0.20 0.22 -0.75 4.29 3.93 1u2wB1 GLU 42 HB2 -0.02 0.07 0.16 -0.04 2.09 2.25 1u2wB1 GLU 42 HB3 -0.03 -0.07 0.18 -0.04 1.99 2.04 1u2wB1 GLU 42 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 1u2wB1 GLU 42 HG3 -0.03 -0.01 -0.27 -0.04 2.34 1.98 1u2wB1 ASN 43 H -0.12 0.06 -0.07 -0.55 8.53 7.85 1u2wB1 ASN 43 HA -0.10 0.15 0.52 -0.75 4.76 4.58 1u2wB1 ASN 43 HB2 -0.53 -0.04 0.04 -0.04 2.88 2.31 1u2wB1 ASN 43 HB3 -0.42 -0.00 -0.11 -0.04 2.79 2.22 1u2wB1 ASN 43 HD21 0.03 0.06 -0.03 -0.04 7.03 7.06 1u2wB1 ASN 43 HD22 0.07 -0.03 -0.02 -0.04 7.74 7.71 1u2wB1 ARG 44 H -0.18 0.11 -0.30 -0.55 8.46 7.54 1u2wB1 ARG 44 HA -0.10 -0.03 0.45 -0.75 4.34 3.90 1u2wB1 ARG 44 HB2 -0.05 0.13 0.11 -0.04 1.90 2.05 1u2wB1 ARG 44 HB3 -0.02 0.05 0.05 -0.04 1.80 1.85 1u2wB1 ARG 44 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 1u2wB1 ARG 44 HG3 -0.15 -0.15 0.01 -0.04 1.67 1.34 1u2wB1 ARG 44 HD2 0.04 0.23 0.13 -0.04 3.22 3.57 1u2wB1 ARG 44 HD3 0.05 -0.04 0.04 -0.04 3.22 3.22 1u2wB1 ALA 45 H -0.04 0.67 -0.21 -0.55 8.40 8.26 1u2wB1 ALA 45 HA 0.01 0.01 0.46 -0.75 4.34 4.07 1u2wB1 ALA 45 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1u2wB1 LYS 46 H -0.02 0.32 -0.31 -0.55 8.42 7.85 1u2wB1 LYS 46 HA 0.06 0.05 0.45 -0.75 4.32 4.13 1u2wB1 LYS 46 HB2 -0.02 0.08 0.13 -0.04 1.87 2.02 1u2wB1 LYS 46 HB3 0.02 -0.03 -0.00 -0.04 1.79 1.74 1u2wB1 LYS 46 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1u2wB1 LYS 46 HG3 -0.02 0.37 0.14 -0.04 1.46 1.90 1u2wB1 LYS 46 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 1u2wB1 LYS 46 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1u2wB1 LYS 46 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1u2wB1 LYS 46 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.84 1u2wB1 ILE 47 H -0.02 0.50 -0.14 -0.55 8.25 8.04 1u2wB1 ILE 47 HA 0.01 -0.01 0.41 -0.75 4.18 3.84 1u2wB1 ILE 47 HB -0.02 0.14 0.11 -0.04 1.89 2.08 1u2wB1 ILE 47 HG12 -0.02 -0.08 -0.02 -0.04 1.49 1.33 1u2wB1 ILE 47 HG13 -0.03 0.14 0.05 -0.04 1.21 1.32 1u2wB1 ILE 47 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 1u2wB1 ILE 47 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.68 1u2wB1 THR 48 H 0.03 0.61 -0.19 -0.55 8.28 8.18 1u2wB1 THR 48 HA 0.03 -0.01 0.39 -0.75 4.39 4.05 1u2wB1 THR 48 HB 0.05 0.14 0.12 -0.04 4.32 4.59 1u2wB1 THR 48 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.10 1u2wB1 TYR 49 H 0.15 0.65 -0.13 -0.55 8.29 8.41 1u2wB1 TYR 49 HA 0.01 0.00 0.43 -0.75 4.56 4.25 1u2wB1 TYR 49 HB2 0.00 0.07 0.11 -0.04 3.06 3.21 1u2wB1 TYR 49 HB3 -0.00 0.07 0.09 -0.04 2.98 3.09 1u2wB1 TYR 49 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.03 1u2wB1 TYR 49 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 1u2wB1 ALA 50 H 0.07 0.53 -0.30 -0.55 8.40 8.15 1u2wB1 ALA 50 HA -0.05 0.02 0.36 -0.75 4.34 3.92 1u2wB1 ALA 50 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1u2wB1 LEU 51 H -0.01 0.53 -0.32 -0.55 8.37 8.02 1u2wB1 LEU 51 HA -0.01 0.02 0.41 -0.75 4.35 4.01 1u2wB1 LEU 51 HB2 0.02 0.16 0.08 -0.04 1.64 1.86 1u2wB1 LEU 51 HB3 0.03 -0.15 0.05 -0.04 1.64 1.53 1u2wB1 LEU 51 HG 0.03 0.04 -0.08 -0.04 1.64 1.58 1u2wB1 LEU 51 HD13 0.07 -0.03 -0.26 -0.04 0.93 0.66 1u2wB1 LEU 51 HD23 0.07 -0.03 -0.14 -0.04 0.89 0.74 1u2wB1 CYS 52 H -0.14 0.34 -0.57 -0.55 8.50 7.59 1u2wB1 CYS 52 HA -0.08 0.05 0.81 -0.75 4.58 4.61 1u2wB1 CYS 52 HB2 -0.44 0.27 0.12 -0.04 2.97 2.88 1u2wB1 CYS 52 HB3 -0.18 -0.09 0.13 -0.04 2.97 2.79 1u2wB1 GLN 53 H -0.13 0.47 -0.30 -0.55 8.47 7.96 1u2wB1 GLN 53 HA -0.10 0.17 0.91 -0.75 4.36 4.58 1u2wB1 GLN 53 HB2 -0.07 0.09 0.07 -0.04 2.15 2.20 1u2wB1 GLN 53 HB3 -0.06 -0.09 0.10 -0.04 2.02 1.93 1u2wB1 GLN 53 HG2 -0.36 0.20 -0.03 -0.04 2.40 2.17 1u2wB1 GLN 53 HG3 -0.12 -0.07 -0.02 -0.04 2.39 2.13 1u2wB1 GLN 53 HE21 -0.32 -0.05 -0.09 -0.04 6.97 6.47 1u2wB1 GLN 53 HE22 -1.19 0.11 -0.12 -0.04 7.69 6.45 1u2wB1 ASP 54 H -0.04 0.31 -0.02 -0.55 8.40 8.11 1u2wB1 ASP 54 HA -0.01 0.09 0.58 -0.75 4.63 4.53 1u2wB1 ASP 54 HB2 -0.01 0.03 -0.15 -0.04 2.71 2.55 1u2wB1 ASP 54 HB3 0.00 -0.00 -0.15 -0.04 2.70 2.52 1u2wB1 GLU 55 H -0.00 0.10 0.12 -0.55 8.60 8.28 1u2wB1 GLU 55 HA 0.00 0.11 0.46 -0.75 4.29 4.10 1u2wB1 GLU 55 HB2 0.00 -0.05 0.17 -0.04 2.09 2.17 1u2wB1 GLU 55 HB3 0.01 0.01 -0.07 -0.04 1.99 1.89 1u2wB1 GLU 55 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1u2wB1 GLU 55 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 1u2wB1 GLU 56 H 0.02 0.11 -0.03 -0.55 8.60 8.15 1u2wB1 GLU 56 HA 0.06 0.47 0.89 -0.75 4.29 4.95 1u2wB1 GLU 56 HB2 0.02 -0.09 -0.08 -0.04 2.09 1.90 1u2wB1 GLU 56 HB3 0.04 -0.09 -0.18 -0.04 1.99 1.72 1u2wB1 GLU 56 HG2 0.04 0.12 -0.33 -0.04 2.34 2.13 1u2wB1 GLU 56 HG3 0.02 0.03 -0.56 -0.04 2.34 1.80 1u2wB1 LEU 57 H 0.10 0.64 0.31 -0.55 8.37 8.88 1u2wB1 LEU 57 HA 0.05 0.12 0.83 -0.75 4.35 4.60 1u2wB1 LEU 57 HB2 0.07 0.02 -0.02 -0.04 1.64 1.67 1u2wB1 LEU 57 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 1u2wB1 LEU 57 HG 0.03 0.02 -0.45 -0.04 1.64 1.20 1u2wB1 LEU 57 HD13 0.02 0.03 -0.23 -0.04 0.93 0.71 1u2wB1 LEU 57 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1u2wB1 CYS 58 H 0.06 0.11 0.17 -0.55 8.50 8.29 1u2wB1 CYS 58 HA 0.15 0.38 0.93 -0.75 4.58 5.28 1u2wB1 CYS 58 HB2 0.06 -0.02 0.20 -0.04 2.97 3.17 1u2wB1 CYS 58 HB3 0.05 0.10 0.08 -0.04 2.97 3.16 1u2wB1 VAL 59 H 0.14 0.27 0.24 -0.55 8.24 8.34 1u2wB1 VAL 59 HA 0.00 0.14 0.31 -0.75 4.13 3.83 1u2wB1 VAL 59 HB 0.12 0.10 0.11 -0.04 2.12 2.40 1u2wB1 VAL 59 HG13 0.06 0.01 0.08 -0.04 0.97 1.08 1u2wB1 VAL 59 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.84 1u2wB1 CYS 60 H 0.04 0.07 -0.19 -0.55 8.50 7.87 1u2wB1 CYS 60 HA 0.02 0.07 0.45 -0.75 4.58 4.36 1u2wB1 CYS 60 HB2 0.02 -0.02 0.09 -0.04 2.97 3.02 1u2wB1 CYS 60 HB3 0.02 0.09 0.03 -0.04 2.97 3.07 1u2wB1 ASP 61 H 0.03 0.06 -0.15 -0.55 8.40 7.79 1u2wB1 ASP 61 HA 0.02 0.09 0.35 -0.75 4.63 4.34 1u2wB1 ASP 61 HB2 0.03 0.08 0.12 -0.04 2.71 2.91 1u2wB1 ASP 61 HB3 0.02 0.09 -0.05 -0.04 2.70 2.72 1u2wB1 ILE 62 H 0.02 0.38 -0.31 -0.55 8.25 7.79 1u2wB1 ILE 62 HA 0.01 0.08 0.35 -0.75 4.18 3.87 1u2wB1 ILE 62 HB -0.03 0.03 0.08 -0.04 1.89 1.94 1u2wB1 ILE 62 HG12 -0.00 0.04 -0.05 -0.04 1.49 1.43 1u2wB1 ILE 62 HG13 0.02 -0.07 -0.11 -0.04 1.21 1.01 1u2wB1 ILE 62 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.72 1u2wB1 ILE 62 HD13 -0.02 0.00 -0.20 -0.04 0.88 0.61 1u2wB1 ALA 63 H 0.01 0.52 -0.09 -0.55 8.40 8.29 1u2wB1 ALA 63 HA 0.02 -0.04 0.37 -0.75 4.34 3.94 1u2wB1 ALA 63 HB3 0.01 0.06 -0.02 -0.04 1.41 1.41 1u2wB1 ASN 64 H 0.01 0.45 -0.23 -0.55 8.53 8.22 1u2wB1 ASN 64 HA 0.01 0.02 0.39 -0.75 4.76 4.43 1u2wB1 ASN 64 HB2 0.01 0.04 0.13 -0.04 2.88 3.02 1u2wB1 ASN 64 HB3 0.01 0.05 0.12 -0.04 2.79 2.93 1u2wB1 ASN 64 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1u2wB1 ASN 64 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.66 1u2wB1 ILE 65 H 0.01 0.62 -0.04 -0.55 8.25 8.29 1u2wB1 ILE 65 HA 0.02 0.04 0.49 -0.75 4.18 3.97 1u2wB1 ILE 65 HB 0.02 0.01 0.15 -0.04 1.89 2.03 1u2wB1 ILE 65 HG12 0.02 -0.02 0.02 -0.04 1.49 1.48 1u2wB1 ILE 65 HG13 0.02 0.02 0.08 -0.04 1.21 1.29 1u2wB1 ILE 65 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1u2wB1 ILE 65 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.72 1u2wB1 LEU 66 H 0.01 0.52 -0.11 -0.55 8.37 8.25 1u2wB1 LEU 66 HA 0.01 0.05 0.46 -0.75 4.35 4.12 1u2wB1 LEU 66 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 1u2wB1 LEU 66 HB3 0.02 -0.07 -0.06 -0.04 1.64 1.48 1u2wB1 LEU 66 HG 0.01 0.15 0.03 -0.04 1.64 1.80 1u2wB1 LEU 66 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.78 1u2wB1 LEU 66 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1u2wB1 GLY 67 H 0.01 0.38 -0.31 -0.55 8.43 7.97 1u2wB1 GLY 67 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 1u2wB1 GLY 67 HA3 0.01 0.04 0.56 -0.51 4.01 4.11 1u2wB1 VAL 68 H 0.02 0.48 0.14 -0.55 8.24 8.33 1u2wB1 VAL 68 HA 0.02 0.20 0.83 -0.75 4.13 4.42 1u2wB1 VAL 68 HB 0.04 -0.16 0.10 -0.04 2.12 2.06 1u2wB1 VAL 68 HG13 0.05 0.03 -0.29 -0.04 0.97 0.73 1u2wB1 VAL 68 HG23 0.06 0.04 -0.11 -0.04 0.95 0.90 1u2wB1 THR 69 H 0.00 0.11 0.13 -0.55 8.28 7.98 1u2wB1 THR 69 HA 0.00 0.20 0.60 -0.75 4.39 4.44 1u2wB1 THR 69 HB -0.01 -0.07 0.16 -0.04 4.32 4.36 1u2wB1 THR 69 HG23 -0.01 0.06 0.06 -0.04 1.22 1.29 1u2wB1 ILE 70 H -0.00 0.21 0.17 -0.55 8.25 8.08 1u2wB1 ILE 70 HA 0.00 0.12 0.54 -0.75 4.18 4.09 1u2wB1 ILE 70 HB -0.00 0.00 0.14 -0.04 1.89 2.00 1u2wB1 ILE 70 HG12 0.01 -0.01 0.01 -0.04 1.49 1.45 1u2wB1 ILE 70 HG13 0.00 0.04 0.09 -0.04 1.21 1.31 1u2wB1 ILE 70 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1u2wB1 ILE 70 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 1u2wB1 ALA 71 H -0.01 0.13 -0.07 -0.55 8.40 7.90 1u2wB1 ALA 71 HA -0.01 0.11 0.56 -0.75 4.34 4.23 1u2wB1 ALA 71 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1u2wB1 ASN 72 H -0.02 0.08 -0.33 -0.55 8.53 7.71 1u2wB1 ASN 72 HA -0.12 0.12 0.44 -0.75 4.76 4.45 1u2wB1 ASN 72 HB2 -0.06 -0.01 0.08 -0.04 2.88 2.85 1u2wB1 ASN 72 HB3 -0.01 0.02 0.09 -0.04 2.79 2.86 1u2wB1 ASN 72 HD21 -0.13 0.04 -0.01 -0.04 7.03 6.88 1u2wB1 ASN 72 HD22 -0.20 -0.00 0.02 -0.04 7.74 7.51 1u2wB1 ALA 73 H 0.01 0.51 -0.13 -0.55 8.40 8.24 1u2wB1 ALA 73 HA 0.09 0.05 0.40 -0.75 4.34 4.13 1u2wB1 ALA 73 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1u2wB1 SER 74 H -0.03 0.53 -0.18 -0.55 8.46 8.24 1u2wB1 SER 74 HA -0.10 -0.01 0.37 -0.75 4.49 4.00 1u2wB1 SER 74 HB2 -0.02 0.14 0.16 -0.04 3.95 4.19 1u2wB1 SER 74 HB3 -0.03 -0.01 -0.06 -0.04 3.93 3.78 1u2wB1 HIS 75 H 0.01 0.43 -0.27 -0.55 8.41 8.03 1u2wB1 HIS 75 HA -0.09 0.02 0.46 -0.75 4.63 4.27 1u2wB1 HIS 75 HB2 -0.12 -0.02 0.10 -0.04 3.26 3.19 1u2wB1 HIS 75 HB3 -0.23 0.12 0.19 -0.04 3.20 3.24 1u2wB1 HIS 75 HD2 -0.78 0.03 -0.29 -0.04 6.97 5.88 1u2wB1 HIS 75 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1u2wB1 HIS 76 H -0.09 0.45 -0.14 -0.55 8.41 8.08 1u2wB1 HIS 76 HA -0.06 0.06 0.62 -0.75 4.63 4.50 1u2wB1 HIS 76 HB2 -0.02 0.08 0.10 -0.04 3.26 3.38 1u2wB1 HIS 76 HB3 -0.01 -0.02 -0.06 -0.04 3.20 3.06 1u2wB1 HIS 76 HD2 0.03 -0.03 -0.16 -0.04 6.97 6.76 1u2wB1 HIS 76 HE1 0.08 -0.00 -0.02 -0.04 7.75 7.76 1u2wB1 LEU 77 H -0.07 0.66 -0.06 -0.55 8.37 8.35 1u2wB1 LEU 77 HA -0.11 0.02 0.45 -0.75 4.35 3.95 1u2wB1 LEU 77 HB2 -0.38 0.07 0.11 -0.04 1.64 1.41 1u2wB1 LEU 77 HB3 -0.83 -0.04 -0.04 -0.04 1.64 0.70 1u2wB1 LEU 77 HG -0.22 0.07 0.02 -0.04 1.64 1.48 1u2wB1 LEU 77 HD13 -0.78 -0.03 -0.12 -0.04 0.93 -0.05 1u2wB1 LEU 77 HD23 -0.40 -0.00 -0.07 -0.04 0.89 0.38 1u2wB1 ARG 78 H -0.11 0.59 -0.16 -0.55 8.46 8.23 1u2wB1 ARG 78 HA 0.02 0.01 0.41 -0.75 4.34 4.02 1u2wB1 ARG 78 HB2 -0.07 0.01 0.09 -0.04 1.90 1.89 1u2wB1 ARG 78 HB3 -0.14 0.11 0.12 -0.04 1.80 1.85 1u2wB1 ARG 78 HG2 -0.02 0.01 -0.26 -0.04 1.67 1.36 1u2wB1 ARG 78 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1u2wB1 ARG 78 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1u2wB1 ARG 78 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 1u2wB1 THR 79 H -0.13 0.39 -0.27 -0.55 8.28 7.72 1u2wB1 THR 79 HA -0.04 0.02 0.46 -0.75 4.39 4.08 1u2wB1 THR 79 HB -0.04 0.16 0.21 -0.04 4.32 4.61 1u2wB1 THR 79 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1u2wB1 LEU 80 H 0.02 0.61 -0.06 -0.55 8.37 8.39 1u2wB1 LEU 80 HA 0.03 0.04 0.37 -0.75 4.35 4.04 1u2wB1 LEU 80 HB2 0.04 0.08 0.12 -0.04 1.64 1.83 1u2wB1 LEU 80 HB3 0.06 -0.09 -0.06 -0.04 1.64 1.50 1u2wB1 LEU 80 HG 0.03 0.13 0.05 -0.04 1.64 1.81 1u2wB1 LEU 80 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1u2wB1 LEU 80 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 1u2wB1 TYR 81 H 0.18 0.62 -0.24 -0.55 8.29 8.31 1u2wB1 TYR 81 HA 0.11 0.11 0.44 -0.75 4.56 4.46 1u2wB1 TYR 81 HB2 0.14 -0.01 0.04 -0.04 3.06 3.19 1u2wB1 TYR 81 HB3 0.05 0.10 0.18 -0.04 2.98 3.26 1u2wB1 TYR 81 HD2 0.19 0.03 -0.12 -0.04 7.15 7.21 1u2wB1 TYR 81 HE2 0.21 -0.05 0.01 -0.04 6.85 6.98 1u2wB1 LYS 82 H 0.11 0.56 -0.13 -0.55 8.42 8.41 1u2wB1 LYS 82 HA -0.06 0.01 0.36 -0.75 4.32 3.87 1u2wB1 LYS 82 HB2 0.02 0.11 0.21 -0.04 1.87 2.18 1u2wB1 LYS 82 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 1u2wB1 LYS 82 HG2 0.10 -0.06 0.05 -0.04 1.46 1.52 1u2wB1 LYS 82 HG3 0.14 0.19 0.11 -0.04 1.46 1.86 1u2wB1 LYS 82 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.63 1u2wB1 LYS 82 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1u2wB1 LYS 82 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1u2wB1 LYS 82 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1u2wB1 GLN 83 H -0.01 0.39 -0.28 -0.55 8.47 8.03 1u2wB1 GLN 83 HA -0.02 0.12 0.70 -0.75 4.36 4.40 1u2wB1 GLN 83 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 1u2wB1 GLN 83 HB3 -0.00 -0.07 0.11 -0.04 2.02 2.02 1u2wB1 GLN 83 HG2 0.00 0.15 0.02 -0.04 2.40 2.53 1u2wB1 GLN 83 HG3 0.00 -0.03 -0.01 -0.04 2.39 2.31 1u2wB1 GLN 83 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 1u2wB1 GLN 83 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.57 1u2wB1 GLY 84 H -0.09 0.41 -0.48 -0.55 8.43 7.72 1u2wB1 GLY 84 HA2 -0.11 0.12 0.35 -0.51 4.01 3.87 1u2wB1 GLY 84 HA3 -0.05 -0.01 0.42 -0.51 4.01 3.86 1u2wB1 VAL 85 H 0.01 0.57 -0.02 -0.55 8.24 8.26 1u2wB1 VAL 85 HA 0.03 0.07 0.73 -0.75 4.13 4.21 1u2wB1 VAL 85 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1u2wB1 VAL 85 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1u2wB1 VAL 85 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 1u2wB1 VAL 86 H 0.10 0.21 -0.16 -0.55 8.24 7.84 1u2wB1 VAL 86 HA 0.13 0.20 0.91 -0.75 4.13 4.61 1u2wB1 VAL 86 HB 0.25 0.10 0.11 -0.04 2.12 2.53 1u2wB1 VAL 86 HG13 0.08 -0.03 -0.23 -0.04 0.97 0.75 1u2wB1 VAL 86 HG23 0.29 -0.05 -0.19 -0.04 0.95 0.95 1u2wB1 ASN 87 H 0.18 0.56 0.11 -0.55 8.53 8.83 1u2wB1 ASN 87 HA 0.41 0.20 0.66 -0.75 4.76 5.27 1u2wB1 ASN 87 HB2 0.09 0.06 0.02 -0.04 2.88 3.01 1u2wB1 ASN 87 HB3 0.08 -0.01 -0.04 -0.04 2.79 2.79 1u2wB1 ASN 87 HD21 -0.00 -0.03 0.06 -0.04 7.03 7.01 1u2wB1 ASN 87 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1u2wB1 PHE 88 H 0.09 0.27 0.19 -0.55 8.34 8.33 1u2wB1 PHE 88 HA -0.14 0.32 0.69 -0.75 4.62 4.74 1u2wB1 PHE 88 HB2 -0.69 -0.01 -0.05 -0.04 3.15 2.36 1u2wB1 PHE 88 HB3 -0.54 0.01 -0.28 -0.04 3.06 2.21 1u2wB1 PHE 88 HD2 -0.30 -0.01 -0.22 -0.04 7.28 6.71 1u2wB1 PHE 88 HE2 -0.59 -0.00 -0.10 -0.04 7.38 6.65 1u2wB1 PHE 88 HZ -0.21 0.01 -0.06 -0.04 7.32 7.01 1u2wB1 ARG 89 H -0.05 0.58 0.34 -0.55 8.46 8.77 1u2wB1 ARG 89 HA -0.32 0.15 0.57 -0.75 4.34 3.98 1u2wB1 ARG 89 HB2 -0.09 0.10 0.12 -0.04 1.90 1.99 1u2wB1 ARG 89 HB3 -0.12 0.06 0.09 -0.04 1.80 1.79 1u2wB1 ARG 89 HG2 -0.04 0.04 -0.01 -0.04 1.67 1.61 1u2wB1 ARG 89 HG3 -0.04 -0.09 -0.10 -0.04 1.67 1.40 1u2wB1 ARG 89 HD2 -0.04 0.04 -0.04 -0.04 3.22 3.14 1u2wB1 ARG 89 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.10 1u2wB1 LYS 90 H -0.09 0.22 0.17 -0.55 8.42 8.16 1u2wB1 LYS 90 HA 0.01 0.19 0.96 -0.75 4.32 4.72 1u2wB1 LYS 90 HB2 -0.01 0.06 0.07 -0.04 1.87 1.95 1u2wB1 LYS 90 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 1u2wB1 LYS 90 HG2 0.07 -0.06 -0.12 -0.04 1.46 1.32 1u2wB1 LYS 90 HG3 0.14 -0.01 -0.16 -0.04 1.46 1.39 1u2wB1 LYS 90 HD2 0.03 0.05 -0.04 -0.04 1.69 1.68 1u2wB1 LYS 90 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.58 1u2wB1 LYS 90 HE2 0.10 -0.02 -0.07 -0.04 2.99 2.96 1u2wB1 LYS 90 HE3 0.24 0.01 -0.08 -0.04 2.99 3.13 1u2wB1 GLU 91 H -0.00 0.09 0.17 -0.55 8.60 8.31 1u2wB1 GLU 91 HA -0.01 0.25 0.71 -0.75 4.29 4.48 1u2wB1 GLU 91 HB2 -0.01 0.07 -0.07 -0.04 2.09 2.04 1u2wB1 GLU 91 HB3 -0.00 -0.14 0.16 -0.04 1.99 1.96 1u2wB1 GLU 91 HG2 -0.00 0.02 -0.15 -0.04 2.34 2.17 1u2wB1 GLU 91 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.34 1u2wB1 GLY 92 H 0.00 0.09 0.09 -0.55 8.43 8.07 1u2wB1 GLY 92 HA2 0.00 0.07 0.19 -0.51 4.01 3.76 1u2wB1 GLY 92 HA3 0.00 0.05 0.12 -0.51 4.01 3.68 1u2wB1 LYS 93 H 0.00 0.08 0.11 -0.55 8.42 8.05 1u2wB1 LYS 93 HA 0.00 -0.07 -0.46 -0.75 4.32 3.03 1u2wB1 LYS 93 HB2 0.00 0.11 0.05 -0.04 1.87 1.99 1u2wB1 LYS 93 HB3 0.00 0.00 -0.02 -0.04 1.79 1.74 1u2wB1 LYS 93 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 1u2wB1 LYS 93 HG3 0.01 -0.16 -0.14 -0.04 1.46 1.13 1u2wB1 LYS 93 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 1u2wB1 LYS 93 HD3 0.00 0.13 -0.16 -0.04 1.68 1.60 1u2wB1 LYS 93 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 1u2wB1 LYS 93 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1u2wB1 LEU 94 H 0.00 0.12 0.14 -0.55 8.37 8.09 1u2wB1 LEU 94 HA 0.01 0.11 0.36 -0.75 4.35 4.08 1u2wB1 LEU 94 HB2 0.01 0.09 -0.04 -0.04 1.64 1.66 1u2wB1 LEU 94 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 1u2wB1 LEU 94 HG 0.03 -0.05 0.10 -0.04 1.64 1.67 1u2wB1 LEU 94 HD13 0.01 0.03 0.10 -0.04 0.93 1.03 1u2wB1 LEU 94 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 1u2wB1 ALA 95 H 0.01 0.13 0.15 -0.55 8.40 8.14 1u2wB1 ALA 95 HA -0.01 0.27 0.85 -0.75 4.34 4.69 1u2wB1 ALA 95 HB3 -0.14 0.01 0.04 -0.04 1.41 1.28 1u2wB1 LEU 96 H -0.05 0.88 0.40 -0.55 8.37 9.05 1u2wB1 LEU 96 HA 0.05 0.11 0.82 -0.75 4.35 4.58 1u2wB1 LEU 96 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1u2wB1 LEU 96 HB3 0.02 0.05 -0.10 -0.04 1.64 1.57 1u2wB1 LEU 96 HG 0.01 -0.07 -0.36 -0.04 1.64 1.17 1u2wB1 LEU 96 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1u2wB1 LEU 96 HD23 0.03 0.00 -0.23 -0.04 0.89 0.66 1u2wB1 TYR 97 H 0.24 0.57 0.34 -0.55 8.29 8.89 1u2wB1 TYR 97 HA 0.14 0.35 0.94 -0.75 4.56 5.24 1u2wB1 TYR 97 HB2 0.04 -0.00 0.13 -0.04 3.06 3.18 1u2wB1 TYR 97 HB3 0.07 0.06 0.06 -0.04 2.98 3.13 1u2wB1 TYR 97 HD2 0.05 0.08 -0.07 -0.04 7.15 7.16 1u2wB1 TYR 97 HE2 -0.20 -0.03 -0.12 -0.04 6.85 6.46 1u2wB1 SER 98 H 0.19 0.55 0.36 -0.55 8.46 9.01 1u2wB1 SER 98 HA 0.08 0.18 0.76 -0.75 4.49 4.76 1u2wB1 SER 98 HB2 0.04 0.08 0.13 -0.04 3.95 4.17 1u2wB1 SER 98 HB3 0.05 0.11 0.10 -0.04 3.93 4.15 1u2wB1 LEU 99 H 0.04 0.27 0.17 -0.55 8.37 8.31 1u2wB1 LEU 99 HA 0.06 0.10 0.68 -0.75 4.35 4.44 1u2wB1 LEU 99 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 1u2wB1 LEU 99 HB3 0.03 -0.06 -0.00 -0.04 1.64 1.56 1u2wB1 LEU 99 HG 0.01 0.21 -0.09 -0.04 1.64 1.73 1u2wB1 LEU 99 HD13 0.00 -0.05 -0.03 -0.04 0.93 0.82 1u2wB1 LEU 99 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1u2wB1 GLY 100 H 0.06 0.68 0.22 -0.55 8.43 8.84 1u2wB1 GLY 100 HA2 0.06 -0.00 0.14 -0.51 4.01 3.69 1u2wB1 GLY 100 HA3 0.05 0.14 0.20 -0.51 4.01 3.89 1u2wB1 ASP 101 H 0.03 0.20 -0.00 -0.55 8.40 8.08 1u2wB1 ASP 101 HA -0.02 0.20 0.42 -0.75 4.63 4.48 1u2wB1 ASP 101 HB2 -0.09 -0.09 0.17 -0.04 2.71 2.66 1u2wB1 ASP 101 HB3 -0.01 0.28 -0.10 -0.04 2.70 2.82 1u2wB1 GLU 102 H -0.14 0.22 0.15 -0.55 8.60 8.29 1u2wB1 GLU 102 HA -0.03 0.13 0.28 -0.75 4.29 3.92 1u2wB1 GLU 102 HB2 -0.14 0.02 0.10 -0.04 2.09 2.03 1u2wB1 GLU 102 HB3 -0.05 0.03 0.06 -0.04 1.99 1.98 1u2wB1 GLU 102 HG2 -0.06 0.01 0.06 -0.04 2.34 2.31 1u2wB1 GLU 102 HG3 -0.04 0.05 0.03 -0.04 2.34 2.34 1u2wB1 HIS 103 H -0.22 0.10 -0.22 -0.55 8.41 7.53 1u2wB1 HIS 103 HA 0.01 0.07 0.43 -0.75 4.63 4.38 1u2wB1 HIS 103 HB2 0.00 0.01 0.02 -0.04 3.26 3.25 1u2wB1 HIS 103 HB3 0.00 0.06 -0.02 -0.04 3.20 3.20 1u2wB1 HIS 103 HD2 0.00 0.01 0.01 -0.04 6.97 6.94 1u2wB1 HIS 103 HE1 -0.00 0.04 0.00 -0.04 7.75 7.75 1u2wB1 ILE 104 H 0.08 0.22 -0.25 -0.55 8.25 7.75 1u2wB1 ILE 104 HA 0.06 0.08 0.45 -0.75 4.18 4.01 1u2wB1 ILE 104 HB 0.04 0.05 0.18 -0.04 1.89 2.12 1u2wB1 ILE 104 HG12 0.07 -0.14 0.11 -0.04 1.49 1.49 1u2wB1 ILE 104 HG13 0.05 0.19 0.23 -0.04 1.21 1.64 1u2wB1 ILE 104 HG23 0.04 0.03 -0.00 -0.04 0.93 0.97 1u2wB1 ILE 104 HD13 0.05 0.01 -0.04 -0.04 0.88 0.87 1u2wB1 ARG 105 H 0.03 0.20 -0.05 -0.55 8.46 8.08 1u2wB1 ARG 105 HA 0.03 0.08 0.47 -0.75 4.34 4.16 1u2wB1 ARG 105 HB2 0.00 0.04 0.12 -0.04 1.90 2.01 1u2wB1 ARG 105 HB3 0.01 0.04 0.15 -0.04 1.80 1.95 1u2wB1 ARG 105 HG2 0.02 -0.04 -0.17 -0.04 1.67 1.44 1u2wB1 ARG 105 HG3 -0.00 0.03 0.07 -0.04 1.67 1.73 1u2wB1 ARG 105 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1u2wB1 ARG 105 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 1u2wB1 GLN 106 H 0.04 0.55 -0.23 -0.55 8.47 8.29 1u2wB1 GLN 106 HA 0.04 0.01 0.43 -0.75 4.36 4.09 1u2wB1 GLN 106 HB2 0.07 0.08 0.18 -0.04 2.15 2.44 1u2wB1 GLN 106 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1u2wB1 GLN 106 HG2 0.03 -0.02 0.01 -0.04 2.40 2.37 1u2wB1 GLN 106 HG3 0.02 0.08 0.04 -0.04 2.39 2.50 1u2wB1 GLN 106 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.80 1u2wB1 GLN 106 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 1u2wB1 ILE 107 H 0.05 0.62 -0.01 -0.55 8.25 8.36 1u2wB1 ILE 107 HA 0.03 -0.02 0.44 -0.75 4.18 3.88 1u2wB1 ILE 107 HB 0.04 0.10 0.19 -0.04 1.89 2.18 1u2wB1 ILE 107 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1u2wB1 ILE 107 HG13 0.04 0.11 0.13 -0.04 1.21 1.45 1u2wB1 ILE 107 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1u2wB1 ILE 107 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1u2wB1 MET 108 H 0.05 0.57 -0.12 -0.55 8.47 8.43 1u2wB1 MET 108 HA 0.06 0.02 0.53 -0.75 4.52 4.37 1u2wB1 MET 108 HB2 0.08 -0.00 0.06 -0.04 2.15 2.25 1u2wB1 MET 108 HB3 0.08 0.10 0.15 -0.04 2.03 2.32 1u2wB1 MET 108 HG2 0.24 -0.01 -0.07 -0.04 2.63 2.75 1u2wB1 MET 108 HG3 0.24 0.00 -0.21 -0.04 2.56 2.55 1u2wB1 MET 108 HE3 0.09 -0.02 0.02 -0.04 2.10 2.15 1u2wB1 MET 109 H 0.06 0.64 -0.06 -0.55 8.47 8.57 1u2wB1 MET 109 HA 0.09 0.03 0.38 -0.75 4.52 4.26 1u2wB1 MET 109 HB2 0.05 0.02 0.12 -0.04 2.15 2.29 1u2wB1 MET 109 HB3 0.05 -0.06 0.03 -0.04 2.03 2.01 1u2wB1 MET 109 HG2 0.05 0.25 0.10 -0.04 2.63 3.00 1u2wB1 MET 109 HG3 0.04 -0.05 0.01 -0.04 2.56 2.52 1u2wB1 MET 109 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 1u2wB1 ILE 110 H 0.04 0.85 0.03 -0.55 8.25 8.62 1u2wB1 ILE 110 HA 0.04 -0.01 0.60 -0.75 4.18 4.06 1u2wB1 ILE 110 HB 0.03 0.10 0.13 -0.04 1.89 2.11 1u2wB1 ILE 110 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 1u2wB1 ILE 110 HG13 0.03 0.05 0.10 -0.04 1.21 1.35 1u2wB1 ILE 110 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1u2wB1 ILE 110 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 1u2wB1 ALA 111 H 0.04 0.65 -0.13 -0.55 8.40 8.40 1u2wB1 ALA 111 HA 0.05 -0.02 0.49 -0.75 4.34 4.10 1u2wB1 ALA 111 HB3 0.03 0.02 0.14 -0.04 1.41 1.55 1u2wB1 LEU 112 H 0.04 0.59 -0.12 -0.55 8.37 8.33 1u2wB1 LEU 112 HA 0.01 0.01 0.45 -0.75 4.35 4.06 1u2wB1 LEU 112 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 1u2wB1 LEU 112 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 1u2wB1 LEU 112 HG -0.01 0.07 0.06 -0.04 1.64 1.72 1u2wB1 LEU 112 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1u2wB1 LEU 112 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.71 1u2wB1 ALA 113 H 0.04 0.51 -0.12 -0.55 8.40 8.28 1u2wB1 ALA 113 HA 0.02 0.01 0.48 -0.75 4.34 4.09 1u2wB1 ALA 113 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1u2wB1 HIS 114 H 0.13 0.60 -0.11 -0.55 8.41 8.49 1u2wB1 HIS 114 HA 0.00 -0.03 0.40 -0.75 4.63 4.25 1u2wB1 HIS 114 HB2 0.00 -0.06 0.10 -0.04 3.26 3.27 1u2wB1 HIS 114 HB3 0.00 0.12 0.17 -0.04 3.20 3.45 1u2wB1 HIS 114 HD2 -0.00 0.02 -0.15 -0.04 6.97 6.79 1u2wB1 HIS 114 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.64 1u2wB1 LYS 115 H 0.07 0.49 -0.13 -0.55 8.42 8.29 1u2wB1 LYS 115 HA -0.09 0.03 0.47 -0.75 4.32 3.97 1u2wB1 LYS 115 HB2 0.05 0.06 0.13 -0.04 1.87 2.06 1u2wB1 LYS 115 HB3 -0.00 0.06 0.07 -0.04 1.79 1.87 1u2wB1 LYS 115 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.36 1u2wB1 LYS 115 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 1u2wB1 LYS 115 HD2 0.01 0.04 0.06 -0.04 1.69 1.75 1u2wB1 LYS 115 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1u2wB1 LYS 115 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1u2wB1 LYS 115 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1u2wB1 LYS 116 H -0.03 0.36 -0.30 -0.55 8.42 7.90 1u2wB1 LYS 116 HA -0.04 0.12 0.80 -0.75 4.32 4.44 1u2wB1 LYS 116 HB2 -0.02 -0.09 0.15 -0.04 1.87 1.87 1u2wB1 LYS 116 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 1u2wB1 LYS 116 HG2 -0.01 0.22 0.15 -0.04 1.46 1.78 1u2wB1 LYS 116 HG3 -0.01 -0.07 -0.09 -0.04 1.46 1.24 1u2wB1 LYS 116 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.57 1u2wB1 LYS 116 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1u2wB1 LYS 116 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1u2wB1 LYS 116 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1u2wB1 GLU 117 H -0.10 0.33 -0.41 -0.55 8.60 7.88 1u2wB1 GLU 117 HA -0.05 0.17 0.67 -0.75 4.29 4.32 1u2wB1 GLU 117 HB2 -0.04 -0.08 0.07 -0.04 2.09 2.01 1u2wB1 GLU 117 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.91 1u2wB1 GLU 117 HG2 -0.12 0.21 0.19 -0.04 2.34 2.58 1u2wB1 GLU 117 HG3 -0.10 -0.06 0.07 -0.04 2.34 2.21