============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 95.541 79.877 -23.360 -99.200 -91.000 PHE 19 1.000 101.284 78.059 -29.667 -99.200 -91.000 PHE 29 1.000 95.085 81.124 -29.375 -99.200 -91.000 PHE 35 1.000 82.410 76.366 -22.514 -99.200 -91.000 HIS 37 0.900 88.368 78.971 -20.934 -99.200 -91.000 PHE 41 1.000 98.913 87.041 -28.463 -99.200 -91.000 PHE 70 1.000 91.236 86.686 -31.481 -99.200 -91.000 TYR 80 0.840 104.630 87.583 -31.051 -99.200 -91.000 PHE 82 1.000 99.457 82.143 -25.610 -99.200 -91.000 TYR 83 0.840 96.961 88.125 -19.982 -99.200 -91.000 HIS 87 0.900 89.120 80.693 -16.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tkwA5 ILE 1 HA -0.12 -0.11 0.24 -0.75 4.18 3.43 1tkwA5 ILE 1 HB -0.10 -0.02 0.03 -0.04 1.89 1.76 1tkwA5 ILE 1 HG12 -0.39 0.09 -0.27 -0.04 1.49 0.88 1tkwA5 ILE 1 HG13 -0.17 -0.07 0.05 -0.04 1.21 0.99 1tkwA5 ILE 1 HG23 -0.27 0.02 -0.13 -0.04 0.93 0.51 1tkwA5 ILE 1 HD13 -0.20 -0.01 -0.04 -0.04 0.88 0.59 1tkwA5 ASP 2 H -0.15 0.08 0.13 -0.55 8.40 7.91 1tkwA5 ASP 2 HA -0.21 0.22 1.00 -0.75 4.63 4.88 1tkwA5 ASP 2 HB2 -0.09 -0.06 0.13 -0.04 2.71 2.65 1tkwA5 ASP 2 HB3 -0.09 0.03 0.00 -0.04 2.70 2.60 1tkwA5 VAL 3 H -0.26 0.68 0.25 -0.55 8.24 8.36 1tkwA5 VAL 3 HA -0.13 0.32 0.82 -0.75 4.13 4.38 1tkwA5 VAL 3 HB -0.48 -0.08 -0.07 -0.04 2.12 1.45 1tkwA5 VAL 3 HG13 0.29 -0.00 -0.30 -0.04 0.97 0.92 1tkwA5 VAL 3 HG23 -0.73 0.03 -0.39 -0.04 0.95 -0.18 1tkwA5 LEU 4 H 0.02 0.63 0.24 -0.55 8.37 8.71 1tkwA5 LEU 4 HA 0.05 0.15 0.67 -0.75 4.35 4.46 1tkwA5 LEU 4 HB2 0.02 -0.09 0.11 -0.04 1.64 1.65 1tkwA5 LEU 4 HB3 0.02 0.12 -0.04 -0.04 1.64 1.70 1tkwA5 LEU 4 HG -0.00 0.03 -0.01 -0.04 1.64 1.62 1tkwA5 LEU 4 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1tkwA5 LEU 4 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1tkwA5 LEU 5 H 0.04 0.64 0.27 -0.55 8.37 8.77 1tkwA5 LEU 5 HA -0.26 0.14 0.84 -0.75 4.35 4.32 1tkwA5 LEU 5 HB2 -0.05 -0.16 0.11 -0.04 1.64 1.50 1tkwA5 LEU 5 HB3 -0.44 -0.01 -0.06 -0.04 1.64 1.09 1tkwA5 LEU 5 HG 0.16 0.09 -0.24 -0.04 1.64 1.62 1tkwA5 LEU 5 HD13 0.15 -0.02 -0.40 -0.04 0.93 0.62 1tkwA5 LEU 5 HD23 0.27 0.01 -0.27 -0.04 0.89 0.85 1tkwA5 GLY 6 H -0.26 0.53 0.10 -0.55 8.43 8.26 1tkwA5 GLY 6 HA2 -0.14 0.05 0.53 -0.51 4.01 3.95 1tkwA5 GLY 6 HA3 -0.06 0.35 0.97 -0.51 4.01 4.75 1tkwA5 ALA 7 H -0.05 0.48 0.17 -0.55 8.40 8.45 1tkwA5 ALA 7 HA -0.00 0.17 0.43 -0.75 4.34 4.18 1tkwA5 ALA 7 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1tkwA5 ASP 8 H 0.00 0.17 0.12 -0.55 8.40 8.15 1tkwA5 ASP 8 HA 0.01 0.17 0.36 -0.75 4.63 4.41 1tkwA5 ASP 8 HB2 0.00 -0.04 0.12 -0.04 2.71 2.76 1tkwA5 ASP 8 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 1tkwA5 ASP 9 H -0.01 -0.03 -0.47 -0.55 8.40 7.35 1tkwA5 ASP 9 HA -0.01 0.24 0.70 -0.75 4.63 4.81 1tkwA5 ASP 9 HB2 -0.01 0.05 0.10 -0.04 2.71 2.82 1tkwA5 ASP 9 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 1tkwA5 GLY 10 H -0.02 0.45 -0.51 -0.55 8.43 7.80 1tkwA5 GLY 10 HA2 -0.05 0.02 0.15 -0.51 4.01 3.62 1tkwA5 GLY 10 HA3 -0.05 0.12 0.50 -0.51 4.01 4.06 1tkwA5 SER 11 H -0.03 -0.12 -0.35 -0.55 8.46 7.41 1tkwA5 SER 11 HA -0.04 0.13 0.36 -0.75 4.49 4.19 1tkwA5 SER 11 HB2 -0.02 -0.15 0.03 -0.04 3.95 3.77 1tkwA5 SER 11 HB3 -0.02 0.09 -0.12 -0.04 3.93 3.84 1tkwA5 LEU 12 H -0.06 0.17 0.09 -0.55 8.37 8.02 1tkwA5 LEU 12 HA -0.11 0.15 0.63 -0.75 4.35 4.27 1tkwA5 LEU 12 HB2 -0.08 0.02 0.21 -0.04 1.64 1.74 1tkwA5 LEU 12 HB3 -0.13 -0.03 0.10 -0.04 1.64 1.55 1tkwA5 LEU 12 HG -0.15 0.03 0.03 -0.04 1.64 1.50 1tkwA5 LEU 12 HD13 -0.26 -0.01 0.06 -0.04 0.93 0.68 1tkwA5 LEU 12 HD23 -0.35 0.02 0.00 -0.04 0.89 0.53 1tkwA5 ALA 13 H -0.13 0.30 0.13 -0.55 8.40 8.15 1tkwA5 ALA 13 HA -0.01 0.13 0.61 -0.75 4.34 4.32 1tkwA5 ALA 13 HB3 0.03 0.02 -0.17 -0.04 1.41 1.25 1tkwA5 PHE 14 H 0.28 0.19 0.11 -0.55 8.34 8.37 1tkwA5 PHE 14 HA 0.09 0.26 0.71 -0.75 4.62 4.93 1tkwA5 PHE 14 HB2 0.26 -0.03 0.05 -0.04 3.15 3.39 1tkwA5 PHE 14 HB3 0.33 0.17 -0.11 -0.04 3.06 3.42 1tkwA5 PHE 14 HD2 0.23 0.09 -0.23 -0.04 7.28 7.32 1tkwA5 PHE 14 HE2 -0.01 0.06 -0.36 -0.04 7.38 7.02 1tkwA5 PHE 14 HZ 0.03 0.02 -0.29 -0.04 7.32 7.04 1tkwA5 VAL 15 H 0.16 0.46 0.13 -0.55 8.24 8.44 1tkwA5 VAL 15 HA 0.12 0.06 0.95 -0.75 4.13 4.50 1tkwA5 VAL 15 HB 0.04 -0.03 0.15 -0.04 2.12 2.24 1tkwA5 VAL 15 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1tkwA5 VAL 15 HG23 0.04 -0.01 -0.43 -0.04 0.95 0.50 1tkwA5 PRO 16 HA 0.11 0.06 0.35 -0.51 4.44 4.45 1tkwA5 PRO 16 HB2 0.20 0.05 -0.05 -0.04 2.28 2.44 1tkwA5 PRO 16 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 1tkwA5 PRO 16 HG2 -0.20 0.03 -0.08 -0.04 2.03 1.74 1tkwA5 PRO 16 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 1tkwA5 PRO 16 HD2 -0.21 0.14 0.23 -0.04 3.68 3.80 1tkwA5 PRO 16 HD3 -0.07 0.12 0.36 -0.04 3.65 4.02 1tkwA5 SER 17 H 0.21 0.06 0.16 -0.55 8.46 8.34 1tkwA5 SER 17 HA 0.46 0.13 0.72 -0.75 4.49 5.05 1tkwA5 SER 17 HB2 0.15 0.10 0.28 -0.04 3.95 4.43 1tkwA5 SER 17 HB3 0.27 0.07 0.19 -0.04 3.93 4.42 1tkwA5 GLU 18 H 0.26 0.04 0.10 -0.55 8.60 8.45 1tkwA5 GLU 18 HA 0.00 0.40 1.09 -0.75 4.29 5.02 1tkwA5 GLU 18 HB2 0.08 -0.08 0.15 -0.04 2.09 2.20 1tkwA5 GLU 18 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1tkwA5 GLU 18 HG2 -0.04 0.12 0.14 -0.04 2.34 2.51 1tkwA5 GLU 18 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.07 1tkwA5 PHE 19 H -0.43 0.48 0.29 -0.55 8.34 8.14 1tkwA5 PHE 19 HA 0.05 0.10 0.65 -0.75 4.62 4.67 1tkwA5 PHE 19 HB2 0.03 0.06 0.03 -0.04 3.15 3.23 1tkwA5 PHE 19 HB3 0.05 0.05 -0.16 -0.04 3.06 2.96 1tkwA5 PHE 19 HD2 0.08 -0.06 -0.65 -0.04 7.28 6.61 1tkwA5 PHE 19 HE2 0.18 0.03 -0.28 -0.04 7.38 7.27 1tkwA5 PHE 19 HZ -0.03 -0.02 -0.24 -0.04 7.32 7.00 1tkwA5 SER 20 H 0.19 0.19 0.21 -0.55 8.46 8.50 1tkwA5 SER 20 HA 0.02 0.18 1.17 -0.75 4.49 5.10 1tkwA5 SER 20 HB2 0.06 -0.05 0.09 -0.04 3.95 4.02 1tkwA5 SER 20 HB3 0.04 0.06 0.07 -0.04 3.93 4.07 1tkwA5 ILE 21 H 0.05 0.64 0.37 -0.55 8.25 8.76 1tkwA5 ILE 21 HA 0.06 0.12 0.81 -0.75 4.18 4.42 1tkwA5 ILE 21 HB 0.03 0.08 0.04 -0.04 1.89 2.01 1tkwA5 ILE 21 HG12 0.08 -0.08 -0.23 -0.04 1.49 1.22 1tkwA5 ILE 21 HG13 0.02 -0.04 -0.14 -0.04 1.21 1.01 1tkwA5 ILE 21 HG23 0.18 0.03 -0.20 -0.04 0.93 0.90 1tkwA5 ILE 21 HD13 -0.01 0.02 -0.15 -0.04 0.88 0.70 1tkwA5 SER 22 H 0.02 0.10 0.17 -0.55 8.46 8.20 1tkwA5 SER 22 HA 0.02 0.35 0.81 -0.75 4.49 4.91 1tkwA5 SER 22 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 1tkwA5 SER 22 HB3 0.00 0.09 0.10 -0.04 3.93 4.08 1tkwA5 PRO 23 HA -0.01 0.19 0.47 -0.51 4.44 4.57 1tkwA5 PRO 23 HB2 -0.00 -0.03 0.07 -0.04 2.28 2.28 1tkwA5 PRO 23 HB3 0.01 0.22 0.13 -0.04 2.02 2.34 1tkwA5 PRO 23 HG2 0.00 -0.02 0.11 -0.04 2.03 2.09 1tkwA5 PRO 23 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1tkwA5 PRO 23 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1tkwA5 PRO 23 HD3 0.01 0.30 0.17 -0.04 3.65 4.10 1tkwA5 GLY 24 H -0.03 0.92 0.35 -0.55 8.43 9.12 1tkwA5 GLY 24 HA2 -0.03 -0.07 0.20 -0.51 4.01 3.60 1tkwA5 GLY 24 HA3 -0.02 0.06 0.49 -0.51 4.01 4.04 1tkwA5 GLU 25 H -0.02 0.31 -0.54 -0.55 8.60 7.80 1tkwA5 GLU 25 HA -0.03 0.02 0.48 -0.75 4.29 4.01 1tkwA5 GLU 25 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1tkwA5 GLU 25 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1tkwA5 GLU 25 HG2 -0.03 0.21 0.05 -0.04 2.34 2.53 1tkwA5 GLU 25 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.31 1tkwA5 LYS 26 H -0.05 0.06 0.16 -0.55 8.42 8.04 1tkwA5 LYS 26 HA -0.07 0.15 0.65 -0.75 4.32 4.30 1tkwA5 LYS 26 HB2 -0.06 -0.02 0.02 -0.04 1.87 1.77 1tkwA5 LYS 26 HB3 -0.08 0.01 -0.03 -0.04 1.79 1.65 1tkwA5 LYS 26 HG2 -0.10 0.04 -0.23 -0.04 1.46 1.12 1tkwA5 LYS 26 HG3 -0.09 -0.03 -0.24 -0.04 1.46 1.06 1tkwA5 LYS 26 HD2 -0.07 -0.00 -0.09 -0.04 1.69 1.48 1tkwA5 LYS 26 HD3 -0.09 -0.04 -0.13 -0.04 1.68 1.37 1tkwA5 LYS 26 HE2 -0.07 0.02 -0.15 -0.04 2.99 2.75 1tkwA5 LYS 26 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.80 1tkwA5 ILE 27 H -0.09 0.49 0.29 -0.55 8.25 8.39 1tkwA5 ILE 27 HA -0.24 0.40 0.90 -0.75 4.18 4.49 1tkwA5 ILE 27 HB -0.08 -0.09 0.15 -0.04 1.89 1.83 1tkwA5 ILE 27 HG12 0.02 0.01 -0.20 -0.04 1.49 1.28 1tkwA5 ILE 27 HG13 -0.03 0.06 -0.17 -0.04 1.21 1.02 1tkwA5 ILE 27 HG23 -0.78 -0.02 -0.22 -0.04 0.93 -0.13 1tkwA5 ILE 27 HD13 0.16 -0.04 -0.14 -0.04 0.88 0.83 1tkwA5 VAL 28 H -0.29 0.88 0.28 -0.55 8.24 8.55 1tkwA5 VAL 28 HA -0.12 0.17 1.05 -0.75 4.13 4.48 1tkwA5 VAL 28 HB -0.12 -0.03 0.12 -0.04 2.12 2.04 1tkwA5 VAL 28 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.67 1tkwA5 VAL 28 HG23 -0.10 0.01 -0.20 -0.04 0.95 0.62 1tkwA5 PHE 29 H 0.14 0.69 0.28 -0.55 8.34 8.89 1tkwA5 PHE 29 HA 0.03 0.25 0.77 -0.75 4.62 4.91 1tkwA5 PHE 29 HB2 0.18 0.03 0.21 -0.04 3.15 3.52 1tkwA5 PHE 29 HB3 0.14 -0.05 -0.08 -0.04 3.06 3.03 1tkwA5 PHE 29 HD2 0.18 0.10 -0.12 -0.04 7.28 7.40 1tkwA5 PHE 29 HE2 -0.11 0.01 -0.17 -0.04 7.38 7.07 1tkwA5 PHE 29 HZ -0.48 -0.01 -0.19 -0.04 7.32 6.59 1tkwA5 LYS 30 H 0.11 0.64 0.32 -0.55 8.42 8.94 1tkwA5 LYS 30 HA 0.09 0.30 1.11 -0.75 4.32 5.08 1tkwA5 LYS 30 HB2 0.03 0.05 -0.08 -0.04 1.87 1.82 1tkwA5 LYS 30 HB3 0.02 -0.01 -0.21 -0.04 1.79 1.55 1tkwA5 LYS 30 HG2 0.01 0.11 -0.03 -0.04 1.46 1.51 1tkwA5 LYS 30 HG3 0.04 -0.08 -0.09 -0.04 1.46 1.29 1tkwA5 LYS 30 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.53 1tkwA5 LYS 30 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1tkwA5 LYS 30 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 1tkwA5 LYS 30 HE3 -0.04 0.03 -0.12 -0.04 2.99 2.82 1tkwA5 ASN 31 H 0.07 0.83 0.18 -0.55 8.53 9.06 1tkwA5 ASN 31 HA 0.16 0.01 0.45 -0.75 4.76 4.63 1tkwA5 ASN 31 HB2 -0.00 0.13 0.26 -0.04 2.88 3.22 1tkwA5 ASN 31 HB3 -0.09 -0.07 -0.02 -0.04 2.79 2.56 1tkwA5 ASN 31 HD21 -0.30 -0.03 -0.41 -0.04 7.03 6.24 1tkwA5 ASN 31 HD22 0.12 0.39 -0.10 -0.04 7.74 8.11 1tkwA5 ASN 32 H 0.18 0.42 0.36 -0.55 8.53 8.94 1tkwA5 ASN 32 HA 0.13 0.07 0.85 -0.75 4.76 5.06 1tkwA5 ASN 32 HB2 0.06 -0.07 -0.01 -0.04 2.88 2.82 1tkwA5 ASN 32 HB3 0.06 0.30 0.03 -0.04 2.79 3.13 1tkwA5 ASN 32 HD21 0.03 0.27 -0.42 -0.04 7.03 6.86 1tkwA5 ASN 32 HD22 0.03 -0.14 -0.18 -0.04 7.74 7.42 1tkwA5 ALA 33 H 0.15 0.61 0.37 -0.55 8.40 8.98 1tkwA5 ALA 33 HA -0.07 0.05 0.63 -0.75 4.34 4.19 1tkwA5 ALA 33 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.27 1tkwA5 GLY 34 H -0.48 0.14 0.12 -0.55 8.43 7.66 1tkwA5 GLY 34 HA2 -0.28 0.03 0.31 -0.51 4.01 3.56 1tkwA5 GLY 34 HA3 -0.10 0.09 0.45 -0.51 4.01 3.94 1tkwA5 PHE 35 H -1.14 -0.11 -0.37 -0.55 8.34 6.17 1tkwA5 PHE 35 HA -0.93 0.17 0.03 -0.75 4.62 3.13 1tkwA5 PHE 35 HB2 -0.02 0.04 0.01 -0.04 3.15 3.14 1tkwA5 PHE 35 HB3 0.19 -0.03 -0.14 -0.04 3.06 3.04 1tkwA5 PHE 35 HD2 0.06 0.05 -0.39 -0.04 7.28 6.96 1tkwA5 PHE 35 HE2 0.02 0.14 -0.20 -0.04 7.38 7.30 1tkwA5 PHE 35 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 1tkwA5 PRO 36 HA 0.15 0.19 0.46 -0.51 4.44 4.73 1tkwA5 PRO 36 HB2 -0.00 -0.00 -0.13 -0.04 2.28 2.10 1tkwA5 PRO 36 HB3 0.04 -0.04 -0.04 -0.04 2.02 1.94 1tkwA5 PRO 36 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 1tkwA5 PRO 36 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 1tkwA5 PRO 36 HD2 -0.00 0.12 0.25 -0.04 3.68 4.01 1tkwA5 PRO 36 HD3 0.08 0.07 0.19 -0.04 3.65 3.95 1tkwA5 HIS 37 H 0.12 0.50 0.31 -0.55 8.41 8.80 1tkwA5 HIS 37 HA 0.04 0.10 0.68 -0.75 4.63 4.70 1tkwA5 HIS 37 HB2 0.09 -0.04 -0.06 -0.04 3.26 3.21 1tkwA5 HIS 37 HB3 0.02 0.01 -0.01 -0.04 3.20 3.18 1tkwA5 HIS 37 HD2 0.24 -0.14 -0.26 -0.04 6.97 6.77 1tkwA5 HIS 37 HE1 -0.13 -0.06 -0.12 -0.04 7.75 7.40 1tkwA5 ASN 38 H 0.11 0.21 0.23 -0.55 8.53 8.54 1tkwA5 ASN 38 HA -0.02 0.11 0.56 -0.75 4.76 4.65 1tkwA5 ASN 38 HB2 -0.10 0.02 0.08 -0.04 2.88 2.84 1tkwA5 ASN 38 HB3 -0.03 0.09 -0.15 -0.04 2.79 2.65 1tkwA5 ASN 38 HD21 -0.12 0.18 -0.19 -0.04 7.03 6.86 1tkwA5 ASN 38 HD22 -0.09 -0.13 -0.13 -0.04 7.74 7.35 1tkwA5 ILE 39 H -0.25 0.20 0.09 -0.55 8.25 7.74 1tkwA5 ILE 39 HA -0.18 0.27 0.95 -0.75 4.18 4.46 1tkwA5 ILE 39 HB -0.45 -0.02 0.08 -0.04 1.89 1.46 1tkwA5 ILE 39 HG12 -1.03 0.05 -0.18 -0.04 1.49 0.28 1tkwA5 ILE 39 HG13 -0.07 0.14 -0.48 -0.04 1.21 0.76 1tkwA5 ILE 39 HG23 -0.95 0.01 -0.18 -0.04 0.93 -0.23 1tkwA5 ILE 39 HD13 -0.03 -0.00 -0.21 -0.04 0.88 0.60 1tkwA5 VAL 40 H -0.47 0.62 0.26 -0.55 8.24 8.10 1tkwA5 VAL 40 HA -0.23 0.15 1.00 -0.75 4.13 4.30 1tkwA5 VAL 40 HB -1.28 0.01 0.04 -0.04 2.12 0.84 1tkwA5 VAL 40 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.69 1tkwA5 VAL 40 HG23 -0.19 0.01 -0.24 -0.04 0.95 0.49 1tkwA5 PHE 41 H 0.13 0.16 0.10 -0.55 8.34 8.17 1tkwA5 PHE 41 HA 0.06 0.18 0.82 -0.75 4.62 4.93 1tkwA5 PHE 41 HB2 0.04 -0.04 0.02 -0.04 3.15 3.13 1tkwA5 PHE 41 HB3 0.12 0.06 -0.14 -0.04 3.06 3.06 1tkwA5 PHE 41 HD2 0.13 0.01 -0.23 -0.04 7.28 7.15 1tkwA5 PHE 41 HE2 0.10 0.07 -0.15 -0.04 7.38 7.35 1tkwA5 PHE 41 HZ -0.05 0.01 -0.17 -0.04 7.32 7.07 1tkwA5 ASP 42 H 0.24 0.82 0.30 -0.55 8.40 9.22 1tkwA5 ASP 42 HA 0.30 0.03 0.50 -0.75 4.63 4.70 1tkwA5 ASP 42 HB2 0.24 0.12 0.03 -0.04 2.71 3.06 1tkwA5 ASP 42 HB3 0.13 -0.05 0.14 -0.04 2.70 2.87 1tkwA5 GLU 43 H 0.14 0.20 0.21 -0.55 8.60 8.61 1tkwA5 GLU 43 HA 0.08 0.08 0.36 -0.75 4.29 4.05 1tkwA5 GLU 43 HB2 0.05 0.03 0.05 -0.04 2.09 2.17 1tkwA5 GLU 43 HB3 0.07 -0.00 0.14 -0.04 1.99 2.15 1tkwA5 GLU 43 HG2 0.09 0.03 0.14 -0.04 2.34 2.56 1tkwA5 GLU 43 HG3 0.06 -0.11 0.06 -0.04 2.34 2.31 1tkwA5 ASP 44 H 0.06 0.03 -0.33 -0.55 8.40 7.61 1tkwA5 ASP 44 HA 0.02 0.17 0.66 -0.75 4.63 4.72 1tkwA5 ASP 44 HB2 0.02 -0.02 0.00 -0.04 2.71 2.67 1tkwA5 ASP 44 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 1tkwA5 SER 45 H 0.06 0.43 -0.48 -0.55 8.46 7.92 1tkwA5 SER 45 HA -0.00 0.21 0.83 -0.75 4.49 4.77 1tkwA5 SER 45 HB2 0.05 -0.12 -0.04 -0.04 3.95 3.79 1tkwA5 SER 45 HB3 0.05 -0.08 0.27 -0.04 3.93 4.12 1tkwA5 ILE 46 H -0.03 0.23 -0.10 -0.55 8.25 7.80 1tkwA5 ILE 46 HA -0.26 0.35 0.93 -0.75 4.18 4.45 1tkwA5 ILE 46 HB -0.20 0.02 0.03 -0.04 1.89 1.70 1tkwA5 ILE 46 HG12 0.06 0.10 -0.06 -0.04 1.49 1.55 1tkwA5 ILE 46 HG13 -0.02 0.04 -0.10 -0.04 1.21 1.09 1tkwA5 ILE 46 HG23 0.24 -0.01 -0.10 -0.04 0.93 1.02 1tkwA5 ILE 46 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.71 1tkwA5 PRO 47 HA -0.14 -0.01 0.39 -0.51 4.44 4.17 1tkwA5 PRO 47 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.13 1tkwA5 PRO 47 HB3 -0.16 0.12 0.09 -0.04 2.02 2.03 1tkwA5 PRO 47 HG2 -0.21 -0.08 -0.05 -0.04 2.03 1.66 1tkwA5 PRO 47 HG3 -0.46 0.16 -0.26 -0.04 2.03 1.43 1tkwA5 PRO 47 HD2 -1.09 0.02 0.11 -0.04 3.68 2.68 1tkwA5 PRO 47 HD3 -1.19 0.32 -0.05 -0.04 3.65 2.69 1tkwA5 SER 48 H -0.06 0.08 0.19 -0.55 8.46 8.13 1tkwA5 SER 48 HA -0.03 0.04 0.44 -0.75 4.49 4.19 1tkwA5 SER 48 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 1tkwA5 SER 48 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1tkwA5 GLY 49 H -0.01 0.15 0.18 -0.55 8.43 8.20 1tkwA5 GLY 49 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.81 1tkwA5 GLY 49 HA3 -0.00 0.14 0.63 -0.51 4.01 4.27 1tkwA5 VAL 50 H -0.01 0.37 -0.33 -0.55 8.24 7.72 1tkwA5 VAL 50 HA 0.01 0.03 0.56 -0.75 4.13 3.99 1tkwA5 VAL 50 HB -0.01 0.09 -0.02 -0.04 2.12 2.15 1tkwA5 VAL 50 HG13 0.07 -0.03 -0.25 -0.04 0.97 0.71 1tkwA5 VAL 50 HG23 0.04 0.03 -0.12 -0.04 0.95 0.85 1tkwA5 ASP 51 H 0.01 0.16 0.15 -0.55 8.40 8.17 1tkwA5 ASP 51 HA 0.02 0.14 0.69 -0.75 4.63 4.72 1tkwA5 ASP 51 HB2 0.01 0.11 0.13 -0.04 2.71 2.92 1tkwA5 ASP 51 HB3 0.01 -0.04 0.19 -0.04 2.70 2.82 1tkwA5 ALA 52 H 0.03 0.26 0.17 -0.55 8.40 8.32 1tkwA5 ALA 52 HA 0.03 0.11 0.33 -0.75 4.34 4.06 1tkwA5 ALA 52 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 1tkwA5 SER 53 H 0.03 0.05 -0.23 -0.55 8.46 7.77 1tkwA5 SER 53 HA 0.04 0.12 0.39 -0.75 4.49 4.28 1tkwA5 SER 53 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1tkwA5 SER 53 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 1tkwA5 LYS 54 H 0.02 0.16 -0.41 -0.55 8.42 7.65 1tkwA5 LYS 54 HA 0.04 0.09 0.51 -0.75 4.32 4.21 1tkwA5 LYS 54 HB2 0.01 0.15 0.09 -0.04 1.87 2.07 1tkwA5 LYS 54 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1tkwA5 LYS 54 HG2 0.02 0.03 0.02 -0.04 1.46 1.48 1tkwA5 LYS 54 HG3 0.02 -0.12 0.01 -0.04 1.46 1.32 1tkwA5 LYS 54 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 1tkwA5 LYS 54 HD3 0.00 0.02 0.05 -0.04 1.68 1.72 1tkwA5 LYS 54 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1tkwA5 LYS 54 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1tkwA5 ILE 55 H 0.02 0.17 -0.32 -0.55 8.25 7.57 1tkwA5 ILE 55 HA 0.08 0.20 0.82 -0.75 4.18 4.52 1tkwA5 ILE 55 HB -0.39 -0.02 0.03 -0.04 1.89 1.47 1tkwA5 ILE 55 HG12 -0.10 0.06 -0.04 -0.04 1.49 1.37 1tkwA5 ILE 55 HG13 -0.13 0.12 -0.10 -0.04 1.21 1.06 1tkwA5 ILE 55 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.59 1tkwA5 ILE 55 HD13 -0.72 -0.02 -0.14 -0.04 0.88 -0.04 1tkwA5 SER 56 H 0.10 0.20 -0.06 -0.55 8.46 8.16 1tkwA5 SER 56 HA 0.09 0.18 0.89 -0.75 4.49 4.90 1tkwA5 SER 56 HB2 0.04 0.05 0.02 -0.04 3.95 4.02 1tkwA5 SER 56 HB3 0.03 -0.07 0.31 -0.04 3.93 4.16 1tkwA5 MET 57 H -0.32 0.55 0.33 -0.55 8.47 8.49 1tkwA5 MET 57 HA -0.25 0.09 0.65 -0.75 4.52 4.26 1tkwA5 MET 57 HB2 -0.35 0.03 0.15 -0.04 2.15 1.93 1tkwA5 MET 57 HB3 -0.21 0.11 0.01 -0.04 2.03 1.90 1tkwA5 MET 57 HG2 -0.36 -0.00 0.02 -0.04 2.63 2.24 1tkwA5 MET 57 HG3 -1.34 0.04 -0.01 -0.04 2.56 1.21 1tkwA5 MET 57 HE3 -0.06 -0.01 -0.26 -0.04 2.10 1.72 1tkwA5 SER 58 H -0.08 0.09 0.17 -0.55 8.46 8.10 1tkwA5 SER 58 HA -0.03 0.14 0.58 -0.75 4.49 4.43 1tkwA5 SER 58 HB2 -0.02 0.10 0.15 -0.04 3.95 4.14 1tkwA5 SER 58 HB3 -0.02 -0.09 0.03 -0.04 3.93 3.80 1tkwA5 GLU 59 H -0.01 0.15 0.18 -0.55 8.60 8.38 1tkwA5 GLU 59 HA -0.02 0.11 0.36 -0.75 4.29 3.98 1tkwA5 GLU 59 HB2 0.02 0.03 -0.03 -0.04 2.09 2.07 1tkwA5 GLU 59 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 1tkwA5 GLU 59 HG2 0.05 0.04 0.05 -0.04 2.34 2.44 1tkwA5 GLU 59 HG3 0.01 0.03 0.16 -0.04 2.34 2.49 1tkwA5 GLU 60 H -0.01 -0.03 -0.29 -0.55 8.60 7.73 1tkwA5 GLU 60 HA -0.01 0.14 0.44 -0.75 4.29 4.10 1tkwA5 GLU 60 HB2 -0.00 -0.07 0.01 -0.04 2.09 1.99 1tkwA5 GLU 60 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1tkwA5 GLU 60 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.32 1tkwA5 GLU 60 HG3 -0.00 0.05 -0.06 -0.04 2.34 2.29 1tkwA5 ASP 61 H -0.03 0.26 -0.61 -0.55 8.40 7.47 1tkwA5 ASP 61 HA -0.02 0.11 0.67 -0.75 4.63 4.64 1tkwA5 ASP 61 HB2 -0.06 0.05 0.14 -0.04 2.71 2.79 1tkwA5 ASP 61 HB3 -0.04 0.04 0.02 -0.04 2.70 2.68 1tkwA5 LEU 62 H -0.01 0.18 0.15 -0.55 8.37 8.14 1tkwA5 LEU 62 HA -0.01 0.20 0.72 -0.75 4.35 4.50 1tkwA5 LEU 62 HB2 -0.00 -0.04 -0.10 -0.04 1.64 1.46 1tkwA5 LEU 62 HB3 0.00 -0.02 -0.24 -0.04 1.64 1.34 1tkwA5 LEU 62 HG -0.02 0.04 -0.82 -0.04 1.64 0.80 1tkwA5 LEU 62 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.73 1tkwA5 LEU 62 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.62 1tkwA5 LEU 63 H 0.04 0.66 0.25 -0.55 8.37 8.76 1tkwA5 LEU 63 HA 0.01 0.11 0.86 -0.75 4.35 4.58 1tkwA5 LEU 63 HB2 0.09 0.02 0.21 -0.04 1.64 1.93 1tkwA5 LEU 63 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 1tkwA5 LEU 63 HG 0.03 -0.04 -0.09 -0.04 1.64 1.49 1tkwA5 LEU 63 HD13 0.12 0.01 -0.22 -0.04 0.93 0.81 1tkwA5 LEU 63 HD23 0.09 0.01 -0.16 -0.04 0.89 0.78 1tkwA5 ASN 64 H -0.02 0.22 0.10 -0.55 8.53 8.27 1tkwA5 ASN 64 HA 0.04 0.16 0.97 -0.75 4.76 5.18 1tkwA5 ASN 64 HB2 0.02 0.03 0.11 -0.04 2.88 2.99 1tkwA5 ASN 64 HB3 0.03 0.03 -0.01 -0.04 2.79 2.80 1tkwA5 ASN 64 HD21 -0.02 0.00 -0.08 -0.04 7.03 6.90 1tkwA5 ASN 64 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1tkwA5 ALA 65 H -0.19 0.10 -0.03 -0.55 8.40 7.74 1tkwA5 ALA 65 HA -0.43 0.21 0.89 -0.75 4.34 4.25 1tkwA5 ALA 65 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.27 1tkwA5 LYS 66 H -0.49 0.14 0.08 -0.55 8.42 7.60 1tkwA5 LYS 66 HA -0.36 0.05 0.27 -0.75 4.32 3.52 1tkwA5 LYS 66 HB2 -0.07 -0.04 0.13 -0.04 1.87 1.84 1tkwA5 LYS 66 HB3 -0.04 -0.00 0.03 -0.04 1.79 1.74 1tkwA5 LYS 66 HG2 0.10 0.10 0.03 -0.04 1.46 1.65 1tkwA5 LYS 66 HG3 0.34 0.04 0.00 -0.04 1.46 1.80 1tkwA5 LYS 66 HD2 0.11 0.05 0.04 -0.04 1.69 1.85 1tkwA5 LYS 66 HD3 0.07 -0.07 -0.00 -0.04 1.68 1.64 1tkwA5 LYS 66 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.90 1tkwA5 LYS 66 HE3 0.01 -0.01 -0.24 -0.04 2.99 2.71 1tkwA5 GLY 67 H -0.04 0.63 0.27 -0.55 8.43 8.74 1tkwA5 GLY 67 HA2 -0.00 0.02 0.35 -0.51 4.01 3.86 1tkwA5 GLY 67 HA3 -0.03 0.12 0.72 -0.51 4.01 4.31 1tkwA5 GLU 68 H -0.09 0.34 -0.25 -0.55 8.60 8.06 1tkwA5 GLU 68 HA -0.00 0.05 0.48 -0.75 4.29 4.06 1tkwA5 GLU 68 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.15 1tkwA5 GLU 68 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 1tkwA5 GLU 68 HG2 -0.02 0.05 0.05 -0.04 2.34 2.38 1tkwA5 GLU 68 HG3 -0.07 0.04 0.01 -0.04 2.34 2.28 1tkwA5 THR 69 H 0.04 0.12 0.24 -0.55 8.28 8.14 1tkwA5 THR 69 HA 0.11 0.38 1.13 -0.75 4.39 5.25 1tkwA5 THR 69 HB 0.04 0.00 -0.08 -0.04 4.32 4.24 1tkwA5 THR 69 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 1tkwA5 PHE 70 H 0.24 0.66 0.27 -0.55 8.34 8.96 1tkwA5 PHE 70 HA 0.06 0.10 0.84 -0.75 4.62 4.87 1tkwA5 PHE 70 HB2 0.06 -0.03 -0.09 -0.04 3.15 3.05 1tkwA5 PHE 70 HB3 0.13 -0.03 0.08 -0.04 3.06 3.20 1tkwA5 PHE 70 HD2 0.08 -0.03 -0.08 -0.04 7.28 7.20 1tkwA5 PHE 70 HE2 0.08 0.07 -0.15 -0.04 7.38 7.34 1tkwA5 PHE 70 HZ 0.05 0.03 -0.34 -0.04 7.32 7.01 1tkwA5 GLU 71 H -0.55 0.15 0.14 -0.55 8.60 7.80 1tkwA5 GLU 71 HA -0.14 0.46 1.21 -0.75 4.29 5.06 1tkwA5 GLU 71 HB2 -0.20 -0.04 0.04 -0.04 2.09 1.85 1tkwA5 GLU 71 HB3 -0.15 0.02 -0.03 -0.04 1.99 1.79 1tkwA5 GLU 71 HG2 -0.09 0.04 -0.14 -0.04 2.34 2.11 1tkwA5 GLU 71 HG3 -0.09 -0.12 -0.35 -0.04 2.34 1.74 1tkwA5 VAL 72 H -0.10 0.49 0.32 -0.55 8.24 8.40 1tkwA5 VAL 72 HA -0.15 0.10 0.70 -0.75 4.13 4.02 1tkwA5 VAL 72 HB 0.05 0.05 -0.27 -0.04 2.12 1.91 1tkwA5 VAL 72 HG13 0.25 0.00 -0.12 -0.04 0.97 1.06 1tkwA5 VAL 72 HG23 -0.01 -0.04 0.04 -0.04 0.95 0.90 1tkwA5 ALA 73 H -0.07 0.21 0.13 -0.55 8.40 8.12 1tkwA5 ALA 73 HA -0.06 0.39 0.94 -0.75 4.34 4.86 1tkwA5 ALA 73 HB3 -0.06 -0.02 -0.10 -0.04 1.41 1.19 1tkwA5 LEU 74 H -0.09 0.35 0.10 -0.55 8.37 8.18 1tkwA5 LEU 74 HA -0.15 0.14 0.86 -0.75 4.35 4.45 1tkwA5 LEU 74 HB2 -0.26 0.04 -0.03 -0.04 1.64 1.36 1tkwA5 LEU 74 HB3 -0.49 0.03 -0.05 -0.04 1.64 1.09 1tkwA5 LEU 74 HG -0.21 -0.01 -0.31 -0.04 1.64 1.07 1tkwA5 LEU 74 HD13 -0.55 0.01 -0.16 -0.04 0.93 0.19 1tkwA5 LEU 74 HD23 -0.54 0.02 -0.16 -0.04 0.89 0.18 1tkwA5 SER 75 H -0.03 0.07 0.14 -0.55 8.46 8.09 1tkwA5 SER 75 HA -0.01 0.09 1.03 -0.75 4.49 4.84 1tkwA5 SER 75 HB2 0.00 0.02 -0.04 -0.04 3.95 3.89 1tkwA5 SER 75 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.84 1tkwA5 ASN 76 H 0.06 -0.06 0.12 -0.55 8.53 8.11 1tkwA5 ASN 76 HA 0.05 0.02 0.46 -0.75 4.76 4.54 1tkwA5 ASN 76 HB2 0.16 -0.04 0.07 -0.04 2.88 3.03 1tkwA5 ASN 76 HB3 0.06 0.11 0.01 -0.04 2.79 2.93 1tkwA5 ASN 76 HD21 0.05 -0.07 0.05 -0.04 7.03 7.03 1tkwA5 ASN 76 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 1tkwA5 LYS 77 H 0.05 0.03 0.20 -0.55 8.42 8.15 1tkwA5 LYS 77 HA 0.12 0.14 0.53 -0.75 4.32 4.36 1tkwA5 LYS 77 HB2 0.03 -0.08 0.10 -0.04 1.87 1.88 1tkwA5 LYS 77 HB3 0.05 0.11 0.16 -0.04 1.79 2.06 1tkwA5 LYS 77 HG2 0.04 0.06 0.05 -0.04 1.46 1.58 1tkwA5 LYS 77 HG3 0.03 -0.05 0.07 -0.04 1.46 1.47 1tkwA5 LYS 77 HD2 0.04 0.12 -0.17 -0.04 1.69 1.64 1tkwA5 LYS 77 HD3 0.03 0.07 -0.07 -0.04 1.68 1.67 1tkwA5 LYS 77 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1tkwA5 LYS 77 HE3 0.02 -0.17 0.03 -0.04 2.99 2.83 1tkwA5 GLY 78 H 0.11 0.44 0.36 -0.55 8.43 8.79 1tkwA5 GLY 78 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1tkwA5 GLY 78 HA3 -0.05 0.19 0.86 -0.51 4.01 4.50 1tkwA5 GLU 79 H -0.07 0.11 0.14 -0.55 8.60 8.23 1tkwA5 GLU 79 HA 0.12 0.22 0.93 -0.75 4.29 4.81 1tkwA5 GLU 79 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1tkwA5 GLU 79 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 1tkwA5 GLU 79 HG2 0.02 0.04 -0.12 -0.04 2.34 2.24 1tkwA5 GLU 79 HG3 0.00 -0.10 -0.07 -0.04 2.34 2.13 1tkwA5 TYR 80 H 0.31 0.63 0.35 -0.55 8.29 9.03 1tkwA5 TYR 80 HA 0.15 0.25 1.06 -0.75 4.56 5.26 1tkwA5 TYR 80 HB2 0.31 -0.05 0.16 -0.04 3.06 3.44 1tkwA5 TYR 80 HB3 0.51 -0.01 -0.05 -0.04 2.98 3.39 1tkwA5 TYR 80 HD2 -0.04 0.05 -0.12 -0.04 7.15 7.00 1tkwA5 TYR 80 HE2 -0.05 -0.00 -0.15 -0.04 6.85 6.60 1tkwA5 SER 81 H 0.18 0.54 0.28 -0.55 8.46 8.92 1tkwA5 SER 81 HA -0.07 0.22 1.10 -0.75 4.49 4.98 1tkwA5 SER 81 HB2 0.06 -0.07 0.25 -0.04 3.95 4.15 1tkwA5 SER 81 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 1tkwA5 PHE 82 H -0.69 0.63 0.38 -0.55 8.34 8.11 1tkwA5 PHE 82 HA -0.27 0.14 1.04 -0.75 4.62 4.77 1tkwA5 PHE 82 HB2 -0.93 -0.03 -0.06 -0.04 3.15 2.09 1tkwA5 PHE 82 HB3 -1.44 -0.02 -0.24 -0.04 3.06 1.32 1tkwA5 PHE 82 HD2 -0.56 0.01 -0.33 -0.04 7.28 6.36 1tkwA5 PHE 82 HE2 -0.87 -0.02 -0.30 -0.04 7.38 6.16 1tkwA5 PHE 82 HZ 0.20 0.12 -0.15 -0.04 7.32 7.44 1tkwA5 TYR 83 H -0.46 0.54 0.35 -0.55 8.29 8.17 1tkwA5 TYR 83 HA 0.12 0.14 0.72 -0.75 4.56 4.78 1tkwA5 TYR 83 HB2 0.06 0.08 0.08 -0.04 3.06 3.24 1tkwA5 TYR 83 HB3 -0.03 0.07 -0.10 -0.04 2.98 2.88 1tkwA5 TYR 83 HD2 -0.00 0.04 -0.59 -0.04 7.15 6.56 1tkwA5 TYR 83 HE2 0.01 -0.06 -0.22 -0.04 6.85 6.54 1tkwA5 CYS 84 H 0.41 0.57 0.21 -0.55 8.50 9.14 1tkwA5 CYS 84 HA 0.12 0.27 0.90 -0.75 4.58 5.11 1tkwA5 CYS 84 HB2 0.13 0.09 0.08 -0.04 2.97 3.23 1tkwA5 CYS 84 HB3 0.21 0.02 0.11 -0.04 2.97 3.28 1tkwA5 SER 85 H 0.05 0.18 0.05 -0.55 8.46 8.20 1tkwA5 SER 85 HA 0.34 0.05 0.37 -0.75 4.49 4.49 1tkwA5 SER 85 HB2 0.07 0.03 -0.04 -0.04 3.95 3.96 1tkwA5 SER 85 HB3 0.18 -0.04 0.07 -0.04 3.93 4.10 1tkwA5 PRO 86 HA -0.09 0.09 0.44 -0.51 4.44 4.38 1tkwA5 PRO 86 HB2 -0.50 0.09 -0.03 -0.04 2.28 1.80 1tkwA5 PRO 86 HB3 -0.16 0.03 0.05 -0.04 2.02 1.91 1tkwA5 PRO 86 HG2 -0.41 0.10 -0.02 -0.04 2.03 1.66 1tkwA5 PRO 86 HG3 -0.15 0.08 -0.06 -0.04 2.03 1.86 1tkwA5 PRO 86 HD2 -0.02 -0.08 -0.02 -0.04 3.68 3.51 1tkwA5 PRO 86 HD3 -0.04 0.21 0.10 -0.04 3.65 3.88 1tkwA5 HIS 87 H -0.03 0.12 -0.46 -0.55 8.41 7.50 1tkwA5 HIS 87 HA 0.03 0.18 0.82 -0.75 4.63 4.91 1tkwA5 HIS 87 HB2 0.08 0.00 0.04 -0.04 3.26 3.35 1tkwA5 HIS 87 HB3 0.04 -0.03 0.17 -0.04 3.20 3.34 1tkwA5 HIS 87 HD2 0.00 0.02 -0.04 -0.04 6.97 6.91 1tkwA5 HIS 87 HE1 -0.32 0.37 0.04 -0.04 7.75 7.79 1tkwA5 GLN 88 H 0.10 0.32 -0.19 -0.55 8.47 8.16 1tkwA5 GLN 88 HA 0.13 0.11 0.41 -0.75 4.36 4.25 1tkwA5 GLN 88 HB2 0.09 0.10 0.09 -0.04 2.15 2.38 1tkwA5 GLN 88 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 1tkwA5 GLN 88 HG2 -0.12 -0.02 -0.17 -0.04 2.40 2.05 1tkwA5 GLN 88 HG3 -0.04 -0.02 -0.09 -0.04 2.39 2.20 1tkwA5 GLN 88 HE21 -0.55 0.01 -0.06 -0.04 6.97 6.34 1tkwA5 GLN 88 HE22 -1.47 -0.04 -0.10 -0.04 7.69 6.04 1tkwA5 GLY 89 H 0.04 0.14 -0.22 -0.55 8.43 7.84 1tkwA5 GLY 89 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 1tkwA5 GLY 89 HA3 0.02 0.04 0.25 -0.51 4.01 3.81 1tkwA5 ALA 90 H 0.08 0.06 -0.40 -0.55 8.40 7.60 1tkwA5 ALA 90 HA 0.03 0.03 0.38 -0.75 4.34 4.02 1tkwA5 ALA 90 HB3 0.05 -0.01 0.13 -0.04 1.41 1.53 1tkwA5 GLY 91 H 0.05 0.30 -0.81 -0.55 8.43 7.43 1tkwA5 GLY 91 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 1tkwA5 GLY 91 HA3 0.03 0.13 0.84 -0.51 4.01 4.50 1tkwA5 MET 92 H 0.10 0.33 -0.03 -0.55 8.47 8.32 1tkwA5 MET 92 HA 0.11 0.12 0.64 -0.75 4.52 4.64 1tkwA5 MET 92 HB2 0.05 0.07 -0.02 -0.04 2.15 2.21 1tkwA5 MET 92 HB3 0.16 -0.15 0.05 -0.04 2.03 2.04 1tkwA5 MET 92 HG2 -0.53 -0.04 -0.19 -0.04 2.63 1.82 1tkwA5 MET 92 HG3 -0.26 -0.04 -0.34 -0.04 2.56 1.88 1tkwA5 MET 92 HE3 -1.15 -0.02 -0.17 -0.04 2.10 0.72 1tkwA5 VAL 93 H 0.19 0.52 0.33 -0.55 8.24 8.73 1tkwA5 VAL 93 HA 0.16 0.10 0.97 -0.75 4.13 4.60 1tkwA5 VAL 93 HB -0.07 0.03 0.15 -0.04 2.12 2.19 1tkwA5 VAL 93 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.79 1tkwA5 VAL 93 HG23 0.01 0.05 -0.05 -0.04 0.95 0.92 1tkwA5 GLY 94 H -0.72 0.58 0.39 -0.55 8.43 8.13 1tkwA5 GLY 94 HA2 -0.27 0.08 0.64 -0.51 4.01 3.95 1tkwA5 GLY 94 HA3 -0.82 0.03 0.40 -0.51 4.01 3.11 1tkwA5 LYS 95 H -0.23 0.69 0.40 -0.55 8.42 8.73 1tkwA5 LYS 95 HA -0.21 0.27 0.97 -0.75 4.32 4.60 1tkwA5 LYS 95 HB2 -0.16 0.01 -0.10 -0.04 1.87 1.57 1tkwA5 LYS 95 HB3 -0.11 -0.07 0.10 -0.04 1.79 1.67 1tkwA5 LYS 95 HG2 -0.03 -0.03 -0.27 -0.04 1.46 1.09 1tkwA5 LYS 95 HG3 -0.00 0.13 -0.12 -0.04 1.46 1.43 1tkwA5 LYS 95 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.48 1tkwA5 LYS 95 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.52 1tkwA5 LYS 95 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1tkwA5 LYS 95 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1tkwA5 VAL 96 H 0.20 0.59 0.36 -0.55 8.24 8.84 1tkwA5 VAL 96 HA -0.56 0.28 1.14 -0.75 4.13 4.22 1tkwA5 VAL 96 HB -0.62 0.00 -0.12 -0.04 2.12 1.33 1tkwA5 VAL 96 HG13 0.23 0.01 -0.03 -0.04 0.97 1.13 1tkwA5 VAL 96 HG23 -0.12 0.02 -0.24 -0.04 0.95 0.57 1tkwA5 THR 97 H -0.12 0.55 0.39 -0.55 8.28 8.56 1tkwA5 THR 97 HA 0.12 0.29 1.14 -0.75 4.39 5.18 1tkwA5 THR 97 HB 0.01 -0.05 0.12 -0.04 4.32 4.35 1tkwA5 THR 97 HG23 0.04 0.00 -0.20 -0.04 1.22 1.03 1tkwA5 VAL 98 H 0.19 0.63 0.28 -0.55 8.24 8.80 1tkwA5 VAL 98 HA 0.04 0.31 0.93 -0.75 4.13 4.65 1tkwA5 VAL 98 HB 0.19 -0.03 0.20 -0.04 2.12 2.44 1tkwA5 VAL 98 HG13 0.02 -0.01 -0.41 -0.04 0.97 0.54 1tkwA5 VAL 98 HG23 -0.14 -0.01 -0.23 -0.04 0.95 0.52 1tkwA5 ASN 99 H 0.04 0.57 0.18 -0.55 8.53 8.77 1tkwA5 ASN 99 HA 0.03 0.20 0.81 -0.75 4.76 5.05 1tkwA5 ASN 99 HB2 0.02 -0.01 0.03 -0.04 2.88 2.88 1tkwA5 ASN 99 HB3 0.03 0.00 -0.20 -0.04 2.79 2.58 1tkwA5 ASN 99 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.93 1tkwA5 ASN 99 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.66