============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 20 1.000 34.101 41.916 25.773 -99.200 -91.000 PHE 32 1.000 44.539 33.268 31.046 -99.200 -91.000 PHE 35 1.000 39.862 35.801 33.111 -99.200 -91.000 HIS 43 0.900 42.280 19.646 34.160 -99.200 -91.000 PHE 53 1.000 47.243 28.431 33.580 -99.200 -91.000 PHE 72 1.000 38.686 26.043 19.583 -99.200 -91.000 PHE 76 1.000 46.513 26.044 19.512 -99.200 -91.000 TYR 80 0.840 49.734 27.194 22.282 -99.200 -91.000 TYR 82 0.840 48.574 37.651 21.316 -99.200 -91.000 TYR 86 0.840 50.983 37.108 26.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tkvA4 ASN 2 H -0.12 0.17 0.02 -0.55 8.53 8.05 1tkvA4 ASN 2 HA -0.10 -0.02 0.20 -0.75 4.76 4.09 1tkvA4 ASN 2 HB2 -0.00 -0.13 0.13 -0.04 2.88 2.84 1tkvA4 ASN 2 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.72 1tkvA4 ASN 2 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1tkvA4 ASN 2 HD22 -0.01 0.02 0.01 -0.04 7.74 7.73 1tkvA4 LYS 3 H 0.04 0.16 0.14 -0.55 8.42 8.21 1tkvA4 LYS 3 HA 0.07 0.20 0.84 -0.75 4.32 4.69 1tkvA4 LYS 3 HB2 0.03 -0.09 0.08 -0.04 1.87 1.84 1tkvA4 LYS 3 HB3 0.03 0.00 0.15 -0.04 1.79 1.93 1tkvA4 LYS 3 HG2 0.01 0.05 -0.00 -0.04 1.46 1.48 1tkvA4 LYS 3 HG3 0.00 -0.03 -0.25 -0.04 1.46 1.14 1tkvA4 LYS 3 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1tkvA4 LYS 3 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1tkvA4 LYS 3 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1tkvA4 LYS 3 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1tkvA4 ASN 4 H 0.07 0.14 0.15 -0.55 8.53 8.35 1tkvA4 ASN 4 HA -0.05 -0.00 0.38 -0.75 4.76 4.34 1tkvA4 ASN 4 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 1tkvA4 ASN 4 HB3 -0.08 0.24 0.12 -0.04 2.79 3.03 1tkvA4 ASN 4 HD21 -0.03 0.15 -0.16 -0.04 7.03 6.95 1tkvA4 ASN 4 HD22 0.01 -0.05 -0.12 -0.04 7.74 7.54 1tkvA4 ILE 5 HA -0.05 0.18 0.38 -0.75 4.18 3.94 1tkvA4 ILE 5 HB -0.05 -0.04 0.12 -0.04 1.89 1.88 1tkvA4 ILE 5 HG12 -0.12 0.01 -0.05 -0.04 1.49 1.29 1tkvA4 ILE 5 HG13 -0.12 0.05 0.01 -0.04 1.21 1.12 1tkvA4 ILE 5 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1tkvA4 ILE 5 HD13 -0.11 0.01 0.01 -0.04 0.88 0.75 1tkvA4 ASP 6 H 0.02 0.13 -0.29 -0.55 8.40 7.71 1tkvA4 ASP 6 HA -0.01 0.08 0.42 -0.75 4.63 4.36 1tkvA4 ASP 6 HB2 0.04 0.00 0.11 -0.04 2.71 2.82 1tkvA4 ASP 6 HB3 0.03 0.04 0.03 -0.04 2.70 2.76 1tkvA4 THR 7 H 0.08 0.37 -0.16 -0.55 8.28 8.02 1tkvA4 THR 7 HA 0.08 0.08 0.58 -0.75 4.39 4.38 1tkvA4 THR 7 HB -0.01 0.05 0.09 -0.04 4.32 4.41 1tkvA4 THR 7 HG23 0.09 -0.01 -0.14 -0.04 1.22 1.12 1tkvA4 VAL 8 H -0.01 0.71 -0.06 -0.55 8.24 8.33 1tkvA4 VAL 8 HA 0.08 0.01 0.42 -0.75 4.13 3.89 1tkvA4 VAL 8 HB -0.02 0.11 0.18 -0.04 2.12 2.34 1tkvA4 VAL 8 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1tkvA4 VAL 8 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 1tkvA4 ARG 9 H 0.00 0.16 -0.86 -0.55 8.46 7.21 1tkvA4 ARG 9 HA -0.12 0.00 0.39 -0.75 4.34 3.86 1tkvA4 ARG 9 HB2 -0.19 0.07 0.09 -0.04 1.90 1.83 1tkvA4 ARG 9 HB3 -0.05 0.11 0.24 -0.04 1.80 2.06 1tkvA4 ARG 9 HG2 0.04 0.01 -0.20 -0.04 1.67 1.48 1tkvA4 ARG 9 HG3 -0.40 -0.06 0.00 -0.04 1.67 1.17 1tkvA4 ARG 9 HD2 -0.15 -0.01 -0.03 -0.04 3.22 2.99 1tkvA4 ARG 9 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1tkvA4 GLU 10 H 0.04 0.62 0.08 -0.55 8.60 8.79 1tkvA4 GLU 10 HA 0.09 0.01 0.58 -0.75 4.29 4.21 1tkvA4 GLU 10 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 1tkvA4 GLU 10 HB3 0.05 0.02 0.15 -0.04 1.99 2.17 1tkvA4 GLU 10 HG2 0.06 0.14 0.24 -0.04 2.34 2.73 1tkvA4 GLU 10 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.26 1tkvA4 ILE 11 H 0.09 0.62 -0.19 -0.55 8.25 8.22 1tkvA4 ILE 11 HA 0.08 0.06 0.62 -0.75 4.18 4.19 1tkvA4 ILE 11 HB 0.23 0.08 0.01 -0.04 1.89 2.18 1tkvA4 ILE 11 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.34 1tkvA4 ILE 11 HG13 0.08 0.09 -0.03 -0.04 1.21 1.31 1tkvA4 ILE 11 HG23 0.17 -0.02 -0.01 -0.04 0.93 1.02 1tkvA4 ILE 11 HD13 0.19 -0.02 -0.17 -0.04 0.88 0.84 1tkvA4 ILE 12 H 0.13 0.35 -0.34 -0.55 8.25 7.84 1tkvA4 ILE 12 HA 0.21 0.01 0.58 -0.75 4.18 4.22 1tkvA4 ILE 12 HB 0.07 0.17 0.27 -0.04 1.89 2.35 1tkvA4 ILE 12 HG12 0.17 -0.10 -0.05 -0.04 1.49 1.46 1tkvA4 ILE 12 HG13 0.16 0.14 0.01 -0.04 1.21 1.48 1tkvA4 ILE 12 HG23 0.22 -0.04 -0.17 -0.04 0.93 0.90 1tkvA4 ILE 12 HD13 0.14 -0.03 -0.14 -0.04 0.88 0.81 1tkvA4 THR 13 H 0.18 0.54 -0.01 -0.55 8.28 8.44 1tkvA4 THR 13 HA 0.16 0.01 0.37 -0.75 4.39 4.17 1tkvA4 THR 13 HB 0.10 -0.00 0.01 -0.04 4.32 4.38 1tkvA4 THR 13 HG23 0.25 0.02 0.04 -0.04 1.22 1.49 1tkvA4 VAL 14 H 0.13 0.29 -0.38 -0.55 8.24 7.73 1tkvA4 VAL 14 HA 0.12 0.00 0.43 -0.75 4.13 3.93 1tkvA4 VAL 14 HB 0.08 0.08 0.16 -0.04 2.12 2.40 1tkvA4 VAL 14 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 1tkvA4 VAL 14 HG23 0.02 0.00 0.04 -0.04 0.95 0.97 1tkvA4 ALA 15 H 0.25 0.50 -0.25 -0.55 8.40 8.35 1tkvA4 ALA 15 HA 0.32 0.01 0.54 -0.75 4.34 4.45 1tkvA4 ALA 15 HB3 0.40 0.03 0.11 -0.04 1.41 1.91 1tkvA4 SER 16 H 0.13 0.62 -0.04 -0.55 8.46 8.62 1tkvA4 SER 16 HA 0.00 -0.05 0.55 -0.75 4.49 4.25 1tkvA4 SER 16 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 1tkvA4 SER 16 HB3 0.06 0.01 0.08 -0.04 3.93 4.04 1tkvA4 ILE 17 H 0.04 0.60 -0.15 -0.55 8.25 8.19 1tkvA4 ILE 17 HA -0.20 -0.00 0.55 -0.75 4.18 3.77 1tkvA4 ILE 17 HB 0.12 0.19 0.12 -0.04 1.89 2.28 1tkvA4 ILE 17 HG12 0.06 0.23 0.10 -0.04 1.49 1.83 1tkvA4 ILE 17 HG13 0.09 -0.03 0.03 -0.04 1.21 1.27 1tkvA4 ILE 17 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.79 1tkvA4 ILE 17 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.79 1tkvA4 LEU 18 H 0.08 0.40 -0.17 -0.55 8.37 8.13 1tkvA4 LEU 18 HA 0.17 0.01 0.39 -0.75 4.35 4.16 1tkvA4 LEU 18 HB2 0.07 0.18 0.19 -0.04 1.64 2.04 1tkvA4 LEU 18 HB3 0.01 0.08 -0.04 -0.04 1.64 1.66 1tkvA4 LEU 18 HG -0.08 -0.03 0.07 -0.04 1.64 1.56 1tkvA4 LEU 18 HD13 0.21 0.06 -0.00 -0.04 0.93 1.15 1tkvA4 LEU 18 HD23 -0.53 -0.02 -0.01 -0.04 0.89 0.29 1tkvA4 ILE 19 H 0.00 0.39 -0.12 -0.55 8.25 7.98 1tkvA4 ILE 19 HA 0.01 -0.09 0.46 -0.75 4.18 3.80 1tkvA4 ILE 19 HB -0.04 0.09 0.13 -0.04 1.89 2.02 1tkvA4 ILE 19 HG12 0.02 -0.09 -0.04 -0.04 1.49 1.33 1tkvA4 ILE 19 HG13 0.03 0.05 -0.06 -0.04 1.21 1.20 1tkvA4 ILE 19 HG23 -0.09 -0.01 -0.07 -0.04 0.93 0.72 1tkvA4 ILE 19 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.66 1tkvA4 LYS 20 H -0.13 0.74 -0.03 -0.55 8.42 8.45 1tkvA4 LYS 20 HA -0.11 0.00 0.61 -0.75 4.32 4.07 1tkvA4 LYS 20 HB2 -0.19 -0.08 0.13 -0.04 1.87 1.69 1tkvA4 LYS 20 HB3 -0.30 0.14 0.26 -0.04 1.79 1.85 1tkvA4 LYS 20 HG2 -1.28 0.11 0.01 -0.04 1.46 0.26 1tkvA4 LYS 20 HG3 -0.46 -0.03 -0.21 -0.04 1.46 0.72 1tkvA4 LYS 20 HD2 -0.30 -0.02 0.01 -0.04 1.69 1.34 1tkvA4 LYS 20 HD3 -0.31 -0.02 -0.02 -0.04 1.68 1.28 1tkvA4 LYS 20 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.83 1tkvA4 LYS 20 HE3 -0.08 -0.03 -0.00 -0.04 2.99 2.84 1tkvA4 PHE 21 H -0.22 0.51 -0.30 -0.55 8.34 7.78 1tkvA4 PHE 21 HA 0.01 0.11 0.63 -0.75 4.62 4.62 1tkvA4 PHE 21 HB2 0.01 0.05 0.08 -0.04 3.15 3.25 1tkvA4 PHE 21 HB3 0.01 -0.05 0.15 -0.04 3.06 3.12 1tkvA4 PHE 21 HD2 0.02 0.00 -0.09 -0.04 7.28 7.17 1tkvA4 PHE 21 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 1tkvA4 PHE 21 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1tkvA4 SER 22 H 0.06 0.43 -0.68 -0.55 8.46 7.72 1tkvA4 SER 22 HA 0.04 0.01 0.37 -0.75 4.49 4.16 1tkvA4 SER 22 HB2 0.05 0.05 -0.00 -0.04 3.95 4.01 1tkvA4 SER 22 HB3 0.05 0.08 0.07 -0.04 3.93 4.09 1tkvA4 ARG 23 H 0.09 0.67 -0.30 -0.55 8.46 8.36 1tkvA4 ARG 23 HA 0.02 0.09 0.78 -0.75 4.34 4.47 1tkvA4 ARG 23 HB2 0.08 0.11 0.12 -0.04 1.90 2.17 1tkvA4 ARG 23 HB3 -0.00 -0.14 0.17 -0.04 1.80 1.80 1tkvA4 ARG 23 HG2 0.05 0.23 -0.24 -0.04 1.67 1.67 1tkvA4 ARG 23 HG3 0.04 0.00 -0.01 -0.04 1.67 1.65 1tkvA4 ARG 23 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1tkvA4 ARG 23 HD3 -0.01 -0.07 0.03 -0.04 3.22 3.12 1tkvA4 GLU 24 H 0.03 0.26 -0.28 -0.55 8.60 8.07 1tkvA4 GLU 24 HA 0.03 0.07 0.57 -0.75 4.29 4.20 1tkvA4 GLU 24 HB2 0.06 0.00 0.04 -0.04 2.09 2.16 1tkvA4 GLU 24 HB3 0.11 0.03 0.05 -0.04 1.99 2.14 1tkvA4 GLU 24 HG2 0.13 0.04 -0.02 -0.04 2.34 2.45 1tkvA4 GLU 24 HG3 0.06 0.02 -0.02 -0.04 2.34 2.36 1tkvA4 ASP 25 H -0.02 0.14 -0.40 -0.55 8.40 7.57 1tkvA4 ASP 25 HA -0.07 0.07 0.31 -0.75 4.63 4.18 1tkvA4 ASP 25 HB2 -0.04 0.03 -0.06 -0.04 2.71 2.60 1tkvA4 ASP 25 HB3 -0.04 0.04 -0.01 -0.04 2.70 2.65 1tkvA4 ILE 26 H -0.07 0.24 -0.34 -0.55 8.25 7.54 1tkvA4 ILE 26 HA -0.08 0.09 0.54 -0.75 4.18 3.99 1tkvA4 ILE 26 HB -0.21 0.07 0.08 -0.04 1.89 1.79 1tkvA4 ILE 26 HG12 -0.14 0.02 -0.04 -0.04 1.49 1.29 1tkvA4 ILE 26 HG13 -0.11 -0.09 -0.06 -0.04 1.21 0.91 1tkvA4 ILE 26 HG23 -0.52 0.01 -0.18 -0.04 0.93 0.20 1tkvA4 ILE 26 HD13 -0.26 0.02 0.00 -0.04 0.88 0.60 1tkvA4 VAL 27 H -0.03 0.08 -0.20 -0.55 8.24 7.54 1tkvA4 VAL 27 HA 0.06 0.07 0.27 -0.75 4.13 3.78 1tkvA4 VAL 27 HB 0.05 0.02 0.12 -0.04 2.12 2.28 1tkvA4 VAL 27 HG13 0.12 -0.00 -0.12 -0.04 0.97 0.93 1tkvA4 VAL 27 HG23 0.14 0.02 0.05 -0.04 0.95 1.12 1tkvA4 GLU 28 H -0.27 0.63 -0.05 -0.55 8.60 8.36 1tkvA4 GLU 28 HA -2.09 0.00 0.28 -0.75 4.29 1.73 1tkvA4 GLU 28 HB2 -0.41 0.02 0.04 -0.04 2.09 1.70 1tkvA4 GLU 28 HB3 -0.27 0.08 -0.03 -0.04 1.99 1.72 1tkvA4 GLU 28 HG2 -0.59 -0.01 0.08 -0.04 2.34 1.78 1tkvA4 GLU 28 HG3 -0.24 -0.04 -0.03 -0.04 2.34 1.98 1tkvA4 ASN 29 H -0.17 0.37 -0.85 -0.55 8.53 7.33 1tkvA4 ASN 29 HA -0.08 0.13 0.98 -0.75 4.76 5.03 1tkvA4 ASN 29 HB2 -0.09 0.06 -0.13 -0.04 2.88 2.68 1tkvA4 ASN 29 HB3 -0.05 0.05 0.11 -0.04 2.79 2.86 1tkvA4 ASN 29 HD21 -0.05 0.11 0.04 -0.04 7.03 7.09 1tkvA4 ASN 29 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.67 1tkvA4 ARG 30 H 0.01 0.39 0.15 -0.55 8.46 8.46 1tkvA4 ARG 30 HA 0.06 0.11 0.37 -0.75 4.34 4.12 1tkvA4 ARG 30 HB2 0.08 0.33 0.23 -0.04 1.90 2.50 1tkvA4 ARG 30 HB3 0.04 -0.11 0.22 -0.04 1.80 1.91 1tkvA4 ARG 30 HG2 0.08 -0.03 -0.20 -0.04 1.67 1.49 1tkvA4 ARG 30 HG3 0.19 0.04 0.01 -0.04 1.67 1.87 1tkvA4 ARG 30 HD2 0.10 -0.02 0.00 -0.04 3.22 3.26 1tkvA4 ARG 30 HD3 0.07 0.06 0.02 -0.04 3.22 3.33 1tkvA4 ALA 31 H 0.03 0.12 -0.03 -0.55 8.40 7.97 1tkvA4 ALA 31 HA 0.01 0.06 0.38 -0.75 4.34 4.03 1tkvA4 ALA 31 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1tkvA4 ASN 32 H 0.02 0.04 -0.08 -0.55 8.53 7.96 1tkvA4 ASN 32 HA 0.03 0.03 0.67 -0.75 4.76 4.73 1tkvA4 ASN 32 HB2 0.00 0.16 0.14 -0.04 2.88 3.14 1tkvA4 ASN 32 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.77 1tkvA4 ASN 32 HD21 -0.01 -0.09 0.04 -0.04 7.03 6.94 1tkvA4 ASN 32 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 1tkvA4 PHE 33 H 0.16 0.54 -0.15 -0.55 8.34 8.34 1tkvA4 PHE 33 HA 0.10 -0.04 0.48 -0.75 4.62 4.40 1tkvA4 PHE 33 HB2 -0.01 0.26 0.08 -0.04 3.15 3.44 1tkvA4 PHE 33 HB3 -0.10 0.08 0.18 -0.04 3.06 3.18 1tkvA4 PHE 33 HD2 -0.13 -0.00 -0.17 -0.04 7.28 6.93 1tkvA4 PHE 33 HE2 0.23 -0.06 -0.06 -0.04 7.38 7.45 1tkvA4 PHE 33 HZ 0.21 0.06 -0.04 -0.04 7.32 7.51 1tkvA4 ILE 34 H -0.02 0.49 0.04 -0.55 8.25 8.21 1tkvA4 ILE 34 HA -0.27 -0.11 0.44 -0.75 4.18 3.48 1tkvA4 ILE 34 HB -0.08 0.13 0.14 -0.04 1.89 2.04 1tkvA4 ILE 34 HG12 -0.84 -0.09 -0.02 -0.04 1.49 0.50 1tkvA4 ILE 34 HG13 -0.59 0.12 0.09 -0.04 1.21 0.78 1tkvA4 ILE 34 HG23 -0.06 -0.06 -0.18 -0.04 0.93 0.59 1tkvA4 ILE 34 HD13 0.02 -0.07 -0.08 -0.04 0.88 0.71 1tkvA4 ALA 35 HA -0.01 0.01 0.53 -0.75 4.34 4.12 1tkvA4 ALA 35 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1tkvA4 PHE 36 H 0.12 0.70 -0.02 -0.55 8.34 8.59 1tkvA4 PHE 36 HA -0.07 -0.06 0.51 -0.75 4.62 4.25 1tkvA4 PHE 36 HB2 -0.06 -0.07 0.13 -0.04 3.15 3.11 1tkvA4 PHE 36 HB3 -0.13 0.22 0.30 -0.04 3.06 3.40 1tkvA4 PHE 36 HD2 -0.36 0.06 0.03 -0.04 7.28 6.97 1tkvA4 PHE 36 HE2 -0.22 -0.02 -0.08 -0.04 7.38 7.03 1tkvA4 PHE 36 HZ -0.03 0.04 -0.09 -0.04 7.32 7.20 1tkvA4 LEU 37 H -0.18 0.72 -0.01 -0.55 8.37 8.36 1tkvA4 LEU 37 HA -0.45 -0.05 0.48 -0.75 4.35 3.57 1tkvA4 LEU 37 HB2 -0.15 0.11 0.15 -0.04 1.64 1.70 1tkvA4 LEU 37 HB3 -0.15 -0.05 0.08 -0.04 1.64 1.48 1tkvA4 LEU 37 HG -0.36 0.17 -0.16 -0.04 1.64 1.26 1tkvA4 LEU 37 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 1tkvA4 LEU 37 HD23 -0.64 -0.04 -0.07 -0.04 0.89 0.10 1tkvA4 ASN 38 H -0.08 0.65 -0.05 -0.55 8.53 8.50 1tkvA4 ASN 38 HA -0.05 -0.02 0.53 -0.75 4.76 4.45 1tkvA4 ASN 38 HB2 -0.03 0.19 0.17 -0.04 2.88 3.18 1tkvA4 ASN 38 HB3 -0.02 -0.07 0.06 -0.04 2.79 2.72 1tkvA4 ASN 38 HD21 -0.04 0.59 0.15 -0.04 7.03 7.68 1tkvA4 ASN 38 HD22 -0.01 0.45 0.15 -0.04 7.74 8.29 1tkvA4 GLU 39 H -0.08 0.30 -0.43 -0.55 8.60 7.85 1tkvA4 GLU 39 HA -0.03 0.03 0.56 -0.75 4.29 4.09 1tkvA4 GLU 39 HB2 0.01 -0.06 0.06 -0.04 2.09 2.07 1tkvA4 GLU 39 HB3 0.00 0.13 0.26 -0.04 1.99 2.34 1tkvA4 GLU 39 HG2 0.09 -0.06 -0.00 -0.04 2.34 2.33 1tkvA4 GLU 39 HG3 0.01 0.04 -0.17 -0.04 2.34 2.18 1tkvA4 ILE 40 H -0.21 0.56 0.03 -0.55 8.25 8.08 1tkvA4 ILE 40 HA -0.08 0.11 0.63 -0.75 4.18 4.08 1tkvA4 ILE 40 HB -0.15 -0.05 0.11 -0.04 1.89 1.76 1tkvA4 ILE 40 HG12 -0.50 0.18 0.12 -0.04 1.49 1.24 1tkvA4 ILE 40 HG13 -0.25 -0.10 -0.23 -0.04 1.21 0.59 1tkvA4 ILE 40 HG23 -0.20 0.03 -0.01 -0.04 0.93 0.72 1tkvA4 ILE 40 HD13 -0.63 -0.02 -0.05 -0.04 0.88 0.14 1tkvA4 GLY 41 H -0.11 0.23 -0.42 -0.55 8.43 7.59 1tkvA4 GLY 41 HA2 -0.05 0.04 0.18 -0.51 4.01 3.67 1tkvA4 GLY 41 HA3 -0.05 0.11 0.56 -0.51 4.01 4.12 1tkvA4 VAL 42 H -0.14 0.30 0.01 -0.55 8.24 7.87 1tkvA4 VAL 42 HA -0.04 0.06 0.67 -0.75 4.13 4.07 1tkvA4 VAL 42 HB -0.08 -0.07 0.05 -0.04 2.12 1.99 1tkvA4 VAL 42 HG13 0.01 0.00 -0.11 -0.04 0.97 0.84 1tkvA4 VAL 42 HG23 -0.18 0.02 -0.03 -0.04 0.95 0.71 1tkvA4 THR 43 H 0.01 0.21 0.21 -0.55 8.28 8.15 1tkvA4 THR 43 HA 0.04 0.16 0.71 -0.75 4.39 4.55 1tkvA4 THR 43 HB 0.03 -0.20 -0.49 -0.04 4.32 3.62 1tkvA4 THR 43 HG23 0.00 0.07 -0.38 -0.04 1.22 0.87 1tkvA4 HIS 44 H 0.13 0.44 0.05 -0.55 8.41 8.48 1tkvA4 HIS 44 HA 0.02 0.18 0.83 -0.75 4.63 4.90 1tkvA4 HIS 44 HB2 0.05 0.03 0.03 -0.04 3.26 3.33 1tkvA4 HIS 44 HB3 0.03 -0.10 0.14 -0.04 3.20 3.22 1tkvA4 HIS 44 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.87 1tkvA4 HIS 44 HE1 0.00 0.22 -0.77 -0.04 7.75 7.16 1tkvA4 GLU 45 H -0.05 0.14 0.02 -0.55 8.60 8.15 1tkvA4 GLU 45 HA -0.20 0.13 0.57 -0.75 4.29 4.04 1tkvA4 GLU 45 HB2 -0.11 -0.04 0.15 -0.04 2.09 2.06 1tkvA4 GLU 45 HB3 -0.13 0.06 0.20 -0.04 1.99 2.07 1tkvA4 GLU 45 HG2 -0.34 0.14 0.00 -0.04 2.34 2.11 1tkvA4 GLU 45 HG3 -1.09 -0.07 -0.12 -0.04 2.34 1.02 1tkvA4 GLY 46 H -0.02 0.42 -0.70 -0.55 8.43 7.59 1tkvA4 GLY 46 HA2 -0.01 0.07 0.21 -0.51 4.01 3.78 1tkvA4 GLY 46 HA3 -0.02 0.16 0.67 -0.51 4.01 4.31 1tkvA4 ARG 47 H 0.01 -0.13 -0.53 -0.55 8.46 7.27 1tkvA4 ARG 47 HA 0.02 0.14 0.47 -0.75 4.34 4.22 1tkvA4 ARG 47 HB2 0.06 -0.18 0.00 -0.04 1.90 1.75 1tkvA4 ARG 47 HB3 0.04 0.11 -0.03 -0.04 1.80 1.89 1tkvA4 ARG 47 HG2 -0.00 0.11 -0.23 -0.04 1.67 1.52 1tkvA4 ARG 47 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.58 1tkvA4 ARG 47 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1tkvA4 ARG 47 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1tkvA4 LYS 48 H 0.02 0.13 0.12 -0.55 8.42 8.14 1tkvA4 LYS 48 HA 0.02 0.15 0.48 -0.75 4.32 4.21 1tkvA4 LYS 48 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1tkvA4 LYS 48 HB3 0.01 0.07 0.05 -0.04 1.79 1.87 1tkvA4 LYS 48 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 1tkvA4 LYS 48 HG3 0.00 0.02 0.03 -0.04 1.46 1.46 1tkvA4 LYS 48 HD2 -0.01 0.08 0.00 -0.04 1.69 1.72 1tkvA4 LYS 48 HD3 -0.00 0.00 -0.12 -0.04 1.68 1.52 1tkvA4 LYS 48 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.95 1tkvA4 LYS 48 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1tkvA4 LEU 49 H 0.02 0.27 0.10 -0.55 8.37 8.21 1tkvA4 LEU 49 HA 0.08 -0.03 0.34 -0.75 4.35 3.98 1tkvA4 LEU 49 HB2 0.03 0.28 0.11 -0.04 1.64 2.02 1tkvA4 LEU 49 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 1tkvA4 LEU 49 HG 0.12 -0.10 -0.11 -0.04 1.64 1.51 1tkvA4 LEU 49 HD13 0.15 0.05 -0.15 -0.04 0.93 0.93 1tkvA4 LEU 49 HD23 0.22 -0.04 -0.13 -0.04 0.89 0.89 1tkvA4 ASN 50 H 0.09 0.11 0.19 -0.55 8.53 8.37 1tkvA4 ASN 50 HA 0.05 0.25 0.73 -0.75 4.76 5.04 1tkvA4 ASN 50 HB2 0.07 -0.14 0.12 -0.04 2.88 2.89 1tkvA4 ASN 50 HB3 0.05 -0.12 0.14 -0.04 2.79 2.83 1tkvA4 ASN 50 HD21 0.06 -0.01 0.08 -0.04 7.03 7.11 1tkvA4 ASN 50 HD22 0.04 0.07 -0.05 -0.04 7.74 7.76 1tkvA4 GLN 51 H 0.06 0.23 0.18 -0.55 8.47 8.39 1tkvA4 GLN 51 HA 0.15 0.18 0.50 -0.75 4.36 4.44 1tkvA4 GLN 51 HB2 0.06 -0.02 0.14 -0.04 2.15 2.28 1tkvA4 GLN 51 HB3 0.08 0.03 0.06 -0.04 2.02 2.15 1tkvA4 GLN 51 HG2 0.03 0.08 0.00 -0.04 2.40 2.47 1tkvA4 GLN 51 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 1tkvA4 GLN 51 HE21 0.01 0.09 0.02 -0.04 6.97 7.06 1tkvA4 GLN 51 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1tkvA4 ASN 52 H 0.07 0.09 -0.02 -0.55 8.53 8.12 1tkvA4 ASN 52 HA 0.06 0.17 0.74 -0.75 4.76 4.98 1tkvA4 ASN 52 HB2 0.03 0.06 0.04 -0.04 2.88 2.98 1tkvA4 ASN 52 HB3 0.04 0.05 0.09 -0.04 2.79 2.93 1tkvA4 ASN 52 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1tkvA4 ASN 52 HD22 0.03 0.05 0.02 -0.04 7.74 7.79 1tkvA4 SER 53 H 0.07 0.05 -0.16 -0.55 8.46 7.87 1tkvA4 SER 53 HA 0.03 0.09 0.49 -0.75 4.49 4.34 1tkvA4 SER 53 HB2 0.08 -0.03 0.07 -0.04 3.95 4.02 1tkvA4 SER 53 HB3 0.06 0.04 0.06 -0.04 3.93 4.05 1tkvA4 PHE 54 H 0.19 0.25 -0.40 -0.55 8.34 7.83 1tkvA4 PHE 54 HA 0.00 0.04 0.54 -0.75 4.62 4.45 1tkvA4 PHE 54 HB2 0.05 0.14 0.06 -0.04 3.15 3.36 1tkvA4 PHE 54 HB3 0.05 0.06 0.11 -0.04 3.06 3.24 1tkvA4 PHE 54 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.22 1tkvA4 PHE 54 HE2 0.14 0.02 -0.08 -0.04 7.38 7.42 1tkvA4 PHE 54 HZ 0.28 0.05 -0.08 -0.04 7.32 7.52 1tkvA4 ARG 55 H 0.09 0.34 -0.20 -0.55 8.46 8.14 1tkvA4 ARG 55 HA -0.23 0.06 0.35 -0.75 4.34 3.76 1tkvA4 ARG 55 HB2 0.09 0.10 0.18 -0.04 1.90 2.23 1tkvA4 ARG 55 HB3 0.02 0.04 0.16 -0.04 1.80 1.98 1tkvA4 ARG 55 HG2 0.02 -0.05 0.08 -0.04 1.67 1.68 1tkvA4 ARG 55 HG3 -0.03 -0.05 0.09 -0.04 1.67 1.65 1tkvA4 ARG 55 HD2 0.02 -0.03 0.04 -0.04 3.22 3.20 1tkvA4 ARG 55 HD3 0.07 0.02 0.10 -0.04 3.22 3.36 1tkvA4 LYS 56 H -0.05 0.39 -0.17 -0.55 8.42 8.03 1tkvA4 LYS 56 HA -0.06 0.02 0.62 -0.75 4.32 4.15 1tkvA4 LYS 56 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.88 1tkvA4 LYS 56 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 1tkvA4 LYS 56 HG2 -0.03 0.11 0.11 -0.04 1.46 1.61 1tkvA4 LYS 56 HG3 -0.04 0.02 -0.21 -0.04 1.46 1.19 1tkvA4 LYS 56 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1tkvA4 LYS 56 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1tkvA4 LYS 56 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1tkvA4 LYS 56 HE3 0.06 0.00 -0.05 -0.04 2.99 2.96 1tkvA4 ILE 57 H -0.17 0.39 -0.19 -0.55 8.25 7.73 1tkvA4 ILE 57 HA -0.17 -0.05 0.44 -0.75 4.18 3.64 1tkvA4 ILE 57 HB -0.24 0.02 0.05 -0.04 1.89 1.67 1tkvA4 ILE 57 HG12 -0.23 0.12 0.29 -0.04 1.49 1.63 1tkvA4 ILE 57 HG13 -0.41 0.04 0.06 -0.04 1.21 0.85 1tkvA4 ILE 57 HG23 -0.62 -0.01 0.02 -0.04 0.93 0.28 1tkvA4 ILE 57 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.69 1tkvA4 VAL 58 H -0.42 0.53 -0.11 -0.55 8.24 7.70 1tkvA4 VAL 58 HA -0.09 0.08 0.48 -0.75 4.13 3.84 1tkvA4 VAL 58 HB -0.09 0.01 -0.04 -0.04 2.12 1.95 1tkvA4 VAL 58 HG13 -0.37 0.01 -0.07 -0.04 0.97 0.50 1tkvA4 VAL 58 HG23 -0.42 0.05 -0.05 -0.04 0.95 0.49 1tkvA4 SER 59 H -0.13 0.50 -0.03 -0.55 8.46 8.25 1tkvA4 SER 59 HA -0.00 0.07 0.53 -0.75 4.49 4.33 1tkvA4 SER 59 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.98 1tkvA4 SER 59 HB3 -0.04 0.00 0.15 -0.04 3.93 4.00 1tkvA4 GLU 60 H -0.05 0.40 0.09 -0.55 8.60 8.50 1tkvA4 GLU 60 HA -0.01 0.10 0.21 -0.75 4.29 3.85 1tkvA4 GLU 60 HB2 -0.01 -0.04 0.16 -0.04 2.09 2.16 1tkvA4 GLU 60 HB3 -0.02 -0.07 0.08 -0.04 1.99 1.95 1tkvA4 GLU 60 HG2 -0.03 0.04 0.13 -0.04 2.34 2.44 1tkvA4 GLU 60 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1tkvA4 LEU 61 H -0.02 0.31 -0.81 -0.55 8.37 7.31 1tkvA4 LEU 61 HA -0.02 -0.09 0.46 -0.75 4.35 3.94 1tkvA4 LEU 61 HB2 -0.01 0.11 -0.04 -0.04 1.64 1.65 1tkvA4 LEU 61 HB3 -0.04 -0.16 0.01 -0.04 1.64 1.41 1tkvA4 LEU 61 HG -0.03 0.23 -0.14 -0.04 1.64 1.66 1tkvA4 LEU 61 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1tkvA4 LEU 61 HD23 -0.04 -0.04 -0.15 -0.04 0.89 0.62 1tkvA4 THR 62 H -0.03 0.00 0.19 -0.55 8.28 7.90 1tkvA4 THR 62 HA -0.01 0.27 0.78 -0.75 4.39 4.68 1tkvA4 THR 62 HB -0.02 -0.03 0.24 -0.04 4.32 4.48 1tkvA4 THR 62 HG23 -0.01 0.06 0.09 -0.04 1.22 1.31 1tkvA4 GLN 63 H -0.01 0.21 0.19 -0.55 8.47 8.31 1tkvA4 GLN 63 HA -0.01 0.17 0.62 -0.75 4.36 4.38 1tkvA4 GLN 63 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.22 1tkvA4 GLN 63 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1tkvA4 GLN 63 HG2 0.01 0.06 0.07 -0.04 2.40 2.50 1tkvA4 GLN 63 HG3 0.00 0.02 0.10 -0.04 2.39 2.47 1tkvA4 GLN 63 HE21 0.00 0.00 0.05 -0.04 6.97 6.98 1tkvA4 GLN 63 HE22 0.00 0.02 0.02 -0.04 7.69 7.70 1tkvA4 GLU 64 H -0.03 0.13 -0.02 -0.55 8.60 8.13 1tkvA4 GLU 64 HA -0.04 0.13 0.47 -0.75 4.29 4.09 1tkvA4 GLU 64 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 1tkvA4 GLU 64 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 1tkvA4 GLU 64 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.28 1tkvA4 GLU 64 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 1tkvA4 ASP 65 H -0.05 0.02 -0.29 -0.55 8.40 7.53 1tkvA4 ASP 65 HA -0.09 0.09 0.48 -0.75 4.63 4.37 1tkvA4 ASP 65 HB2 -0.06 0.19 0.10 -0.04 2.71 2.89 1tkvA4 ASP 65 HB3 -0.08 0.08 0.05 -0.04 2.70 2.71 1tkvA4 LYS 66 H -0.09 0.37 -0.32 -0.55 8.42 7.83 1tkvA4 LYS 66 HA -0.30 0.07 0.46 -0.75 4.32 3.80 1tkvA4 LYS 66 HB2 -0.05 0.08 0.19 -0.04 1.87 2.05 1tkvA4 LYS 66 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 1tkvA4 LYS 66 HG2 -0.15 -0.01 -0.01 -0.04 1.46 1.25 1tkvA4 LYS 66 HG3 -0.06 0.06 -0.04 -0.04 1.46 1.38 1tkvA4 LYS 66 HD2 0.07 -0.05 -0.01 -0.04 1.69 1.66 1tkvA4 LYS 66 HD3 0.07 0.08 -0.02 -0.04 1.68 1.77 1tkvA4 LYS 66 HE2 0.01 0.12 -0.28 -0.04 2.99 2.80 1tkvA4 LYS 66 HE3 0.02 -0.10 -0.04 -0.04 2.99 2.83 1tkvA4 LYS 67 H -0.10 0.63 0.03 -0.55 8.42 8.43 1tkvA4 LYS 67 HA -0.12 0.02 0.49 -0.75 4.32 3.96 1tkvA4 LYS 67 HB2 -0.06 0.00 0.17 -0.04 1.87 1.93 1tkvA4 LYS 67 HB3 -0.06 -0.00 -0.03 -0.04 1.79 1.66 1tkvA4 LYS 67 HG2 -0.03 0.00 0.04 -0.04 1.46 1.43 1tkvA4 LYS 67 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.35 1tkvA4 LYS 67 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1tkvA4 LYS 67 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 1tkvA4 LYS 67 HE2 -0.05 -0.06 0.07 -0.04 2.99 2.92 1tkvA4 LYS 67 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1tkvA4 THR 68 H -0.14 0.55 -0.38 -0.55 8.28 7.77 1tkvA4 THR 68 HA -0.10 0.01 0.39 -0.75 4.39 3.94 1tkvA4 THR 68 HB -0.13 0.15 0.18 -0.04 4.32 4.47 1tkvA4 THR 68 HG23 -0.08 -0.02 -0.09 -0.04 1.22 0.99 1tkvA4 LEU 69 H -0.38 0.41 -0.25 -0.55 8.37 7.59 1tkvA4 LEU 69 HA -0.36 0.01 0.57 -0.75 4.35 3.82 1tkvA4 LEU 69 HB2 -1.30 0.14 0.18 -0.04 1.64 0.62 1tkvA4 LEU 69 HB3 -0.93 -0.06 0.03 -0.04 1.64 0.64 1tkvA4 LEU 69 HG -0.33 0.11 0.07 -0.04 1.64 1.45 1tkvA4 LEU 69 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.70 1tkvA4 LEU 69 HD23 -0.40 -0.00 -0.02 -0.04 0.89 0.42 1tkvA4 ILE 70 H -0.72 0.63 -0.01 -0.55 8.25 7.60 1tkvA4 ILE 70 HA -0.10 0.02 0.29 -0.75 4.18 3.64 1tkvA4 ILE 70 HB -0.12 0.07 0.14 -0.04 1.89 1.94 1tkvA4 ILE 70 HG12 0.23 -0.02 -0.06 -0.04 1.49 1.60 1tkvA4 ILE 70 HG13 -0.42 0.18 0.01 -0.04 1.21 0.94 1tkvA4 ILE 70 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1tkvA4 ILE 70 HD13 0.07 -0.03 -0.12 -0.04 0.88 0.76 1tkvA4 ASP 71 H -0.12 0.65 -0.23 -0.55 8.40 8.16 1tkvA4 ASP 71 HA -0.01 0.01 0.34 -0.75 4.63 4.21 1tkvA4 ASP 71 HB2 -0.05 0.11 0.10 -0.04 2.71 2.83 1tkvA4 ASP 71 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.59 1tkvA4 GLU 72 H -0.01 0.35 -0.28 -0.55 8.60 8.11 1tkvA4 GLU 72 HA 0.05 0.11 0.78 -0.75 4.29 4.48 1tkvA4 GLU 72 HB2 0.25 0.05 0.12 -0.04 2.09 2.48 1tkvA4 GLU 72 HB3 0.20 -0.07 0.06 -0.04 1.99 2.14 1tkvA4 GLU 72 HG2 0.01 0.22 0.06 -0.04 2.34 2.59 1tkvA4 GLU 72 HG3 0.06 -0.06 0.01 -0.04 2.34 2.31 1tkvA4 PHE 73 H 0.18 0.66 -0.10 -0.55 8.34 8.52 1tkvA4 PHE 73 HA 0.02 0.12 0.72 -0.75 4.62 4.71 1tkvA4 PHE 73 HB2 0.01 0.19 0.16 -0.04 3.15 3.47 1tkvA4 PHE 73 HB3 0.10 -0.24 0.16 -0.04 3.06 3.04 1tkvA4 PHE 73 HD2 0.03 -0.08 -0.13 -0.04 7.28 7.06 1tkvA4 PHE 73 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 1tkvA4 PHE 73 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1tkvA4 ASN 74 H 0.07 0.35 -0.25 -0.55 8.53 8.15 1tkvA4 ASN 74 HA 0.10 0.29 0.17 -0.75 4.76 4.56 1tkvA4 ASN 74 HB2 0.03 -0.13 0.16 -0.04 2.88 2.90 1tkvA4 ASN 74 HB3 0.04 0.02 0.02 -0.04 2.79 2.83 1tkvA4 ASN 74 HD21 0.04 0.41 0.02 -0.04 7.03 7.46 1tkvA4 ASN 74 HD22 0.02 0.29 -0.03 -0.04 7.74 7.97 1tkvA4 GLU 75 H 0.04 0.17 0.08 -0.55 8.60 8.34 1tkvA4 GLU 75 HA 0.05 0.10 0.47 -0.75 4.29 4.16 1tkvA4 GLU 75 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 1tkvA4 GLU 75 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 1tkvA4 GLU 75 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1tkvA4 GLU 75 HG3 0.02 0.01 0.07 -0.04 2.34 2.39 1tkvA4 GLY 76 H 0.11 0.10 -0.57 -0.55 8.43 7.53 1tkvA4 GLY 76 HA2 0.07 0.09 0.31 -0.51 4.01 3.97 1tkvA4 GLY 76 HA3 0.17 0.08 0.23 -0.51 4.01 3.99 1tkvA4 PHE 77 H 0.34 0.63 -0.02 -0.55 8.34 8.74 1tkvA4 PHE 77 HA 0.12 -0.06 0.33 -0.75 4.62 4.26 1tkvA4 PHE 77 HB2 0.04 -0.05 0.00 -0.04 3.15 3.10 1tkvA4 PHE 77 HB3 0.09 0.29 0.02 -0.04 3.06 3.42 1tkvA4 PHE 77 HD2 -0.07 0.06 -0.21 -0.04 7.28 7.03 1tkvA4 PHE 77 HE2 -0.36 0.02 -0.05 -0.04 7.38 6.95 1tkvA4 PHE 77 HZ -0.89 -0.01 -0.00 -0.04 7.32 6.38 1tkvA4 GLU 78 H 0.19 0.22 -0.56 -0.55 8.60 7.90 1tkvA4 GLU 78 HA 0.12 0.05 0.61 -0.75 4.29 4.32 1tkvA4 GLU 78 HB2 0.08 0.09 0.16 -0.04 2.09 2.38 1tkvA4 GLU 78 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 1tkvA4 GLU 78 HG2 0.10 -0.06 0.04 -0.04 2.34 2.38 1tkvA4 GLU 78 HG3 0.13 0.19 0.09 -0.04 2.34 2.71 1tkvA4 GLY 79 H 0.04 0.37 -0.09 -0.55 8.43 8.19 1tkvA4 GLY 79 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 1tkvA4 GLY 79 HA3 -0.05 0.08 0.36 -0.51 4.01 3.89 1tkvA4 VAL 80 H -0.03 0.71 0.13 -0.55 8.24 8.50 1tkvA4 VAL 80 HA -0.25 0.04 0.20 -0.75 4.13 3.36 1tkvA4 VAL 80 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 1tkvA4 VAL 80 HG13 -0.08 0.03 0.03 -0.04 0.97 0.91 1tkvA4 VAL 80 HG23 0.09 0.01 -0.21 -0.04 0.95 0.80 1tkvA4 TYR 81 H -0.13 0.27 -0.41 -0.55 8.29 7.47 1tkvA4 TYR 81 HA -0.28 0.04 0.54 -0.75 4.56 4.10 1tkvA4 TYR 81 HB2 -1.44 -0.08 0.09 -0.04 3.06 1.59 1tkvA4 TYR 81 HB3 -1.05 0.31 0.13 -0.04 2.98 2.32 1tkvA4 TYR 81 HD2 -0.31 0.03 -0.04 -0.04 7.15 6.78 1tkvA4 TYR 81 HE2 -0.03 0.04 -0.04 -0.04 6.85 6.77 1tkvA4 ARG 82 H -0.14 0.41 -0.02 -0.55 8.46 8.15 1tkvA4 ARG 82 HA -0.29 0.00 0.49 -0.75 4.34 3.79 1tkvA4 ARG 82 HB2 0.08 0.06 0.03 -0.04 1.90 2.02 1tkvA4 ARG 82 HB3 -0.13 -0.07 0.04 -0.04 1.80 1.60 1tkvA4 ARG 82 HG2 0.02 0.28 0.24 -0.04 1.67 2.17 1tkvA4 ARG 82 HG3 0.03 -0.08 0.05 -0.04 1.67 1.63 1tkvA4 ARG 82 HD2 -0.04 -0.07 0.04 -0.04 3.22 3.11 1tkvA4 ARG 82 HD3 -0.04 -0.04 0.07 -0.04 3.22 3.16 1tkvA4 TYR 83 H 0.11 0.28 -0.49 -0.55 8.29 7.64 1tkvA4 TYR 83 HA -0.69 -0.00 0.34 -0.75 4.56 3.46 1tkvA4 TYR 83 HB2 -0.11 0.19 0.14 -0.04 3.06 3.24 1tkvA4 TYR 83 HB3 0.02 -0.04 -0.04 -0.04 2.98 2.88 1tkvA4 TYR 83 HD2 0.04 0.06 0.02 -0.04 7.15 7.23 1tkvA4 TYR 83 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.79 1tkvA4 LEU 84 H -0.19 0.38 -0.05 -0.55 8.37 7.96 1tkvA4 LEU 84 HA -0.13 0.01 0.29 -0.75 4.35 3.77 1tkvA4 LEU 84 HB2 -0.15 0.04 0.11 -0.04 1.64 1.60 1tkvA4 LEU 84 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1tkvA4 LEU 84 HG 0.01 0.21 0.08 -0.04 1.64 1.90 1tkvA4 LEU 84 HD13 0.17 -0.03 -0.08 -0.04 0.93 0.94 1tkvA4 LEU 84 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 1tkvA4 GLU 85 H -0.65 0.62 -0.09 -0.55 8.60 7.94 1tkvA4 GLU 85 HA -0.27 0.03 0.39 -0.75 4.29 3.69 1tkvA4 GLU 85 HB2 -1.16 0.06 0.08 -0.04 2.09 1.03 1tkvA4 GLU 85 HB3 -0.48 0.08 0.09 -0.04 1.99 1.64 1tkvA4 GLU 85 HG2 -0.17 -0.05 -0.06 -0.04 2.34 2.01 1tkvA4 GLU 85 HG3 -0.15 0.00 0.03 -0.04 2.34 2.18 1tkvA4 MET 86 H -0.45 0.46 -0.21 -0.55 8.47 7.72 1tkvA4 MET 86 HA -0.17 0.02 0.50 -0.75 4.52 4.11 1tkvA4 MET 86 HB2 -0.19 -0.08 0.12 -0.04 2.15 1.96 1tkvA4 MET 86 HB3 -0.29 0.05 0.12 -0.04 2.03 1.86 1tkvA4 MET 86 HG2 -0.95 0.19 0.11 -0.04 2.63 1.93 1tkvA4 MET 86 HG3 -0.38 -0.03 -0.21 -0.04 2.56 1.90 1tkvA4 MET 86 HE3 -0.42 0.00 -0.16 -0.04 2.10 1.48 1tkvA4 TYR 87 H -0.31 0.41 -0.21 -0.55 8.29 7.63 1tkvA4 TYR 87 HA -0.08 0.09 0.47 -0.75 4.56 4.29 1tkvA4 TYR 87 HB2 -0.13 0.09 -0.03 -0.04 3.06 2.95 1tkvA4 TYR 87 HB3 -0.09 -0.07 -0.06 -0.04 2.98 2.72 1tkvA4 TYR 87 HD2 -0.12 0.03 -0.20 -0.04 7.15 6.83 1tkvA4 TYR 87 HE2 -0.03 -0.07 -0.11 -0.04 6.85 6.60 1tkvA4 THR 88 H -0.02 0.26 -0.59 -0.55 8.28 7.38 1tkvA4 THR 88 HA 0.06 0.06 0.63 -0.75 4.39 4.39 1tkvA4 THR 88 HB 0.14 0.01 -0.15 -0.04 4.32 4.28 1tkvA4 THR 88 HG23 0.07 0.07 -0.02 -0.04 1.22 1.30 1tkvA4 ASN 89 H -0.01 0.35 -0.14 -0.55 8.53 8.18 1tkvA4 ASN 89 HA -0.01 0.10 0.88 -0.75 4.76 4.98 1tkvA4 ASN 89 HB2 -0.03 0.07 0.19 -0.04 2.88 3.07 1tkvA4 ASN 89 HB3 -0.02 -0.14 0.01 -0.04 2.79 2.61 1tkvA4 ASN 89 HD21 -0.08 -0.01 0.11 -0.04 7.03 7.01 1tkvA4 ASN 89 HD22 -0.09 0.01 -0.08 -0.04 7.74 7.54 1tkvA4 LYS 90 H 0.01 0.26 -0.00 -0.55 8.42 8.13 1tkvA4 LYS 90 HA 0.02 0.10 0.21 -0.75 4.32 3.90 1tkvA4 LYS 90 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 1tkvA4 LYS 90 HB3 0.01 -0.01 0.06 -0.04 1.79 1.82 1tkvA4 LYS 90 HG2 0.03 0.02 -0.06 -0.04 1.46 1.40 1tkvA4 LYS 90 HG3 0.03 0.11 0.02 -0.04 1.46 1.58 1tkvA4 LYS 90 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1tkvA4 LYS 90 HD3 0.04 -0.02 0.00 -0.04 1.68 1.67 1tkvA4 LYS 90 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1tkvA4 LYS 90 HE3 0.02 0.00 0.03 -0.04 2.99 3.01