============================================================================= 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 33.873 41.459 25.351 -99.200 -91.000 PHE 32 1.000 44.608 33.139 31.038 -99.200 -91.000 PHE 35 1.000 40.002 36.147 33.112 -99.200 -91.000 HIS 43 0.900 42.742 19.804 34.570 -99.200 -91.000 PHE 53 1.000 47.680 28.423 33.912 -99.200 -91.000 PHE 72 1.000 38.595 25.528 19.897 -99.200 -91.000 PHE 76 1.000 46.906 26.079 19.713 -99.200 -91.000 TYR 80 0.840 50.135 27.225 22.366 -99.200 -91.000 TYR 82 0.840 48.371 37.594 21.388 -99.200 -91.000 TYR 86 0.840 50.954 37.197 26.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tkvA2 ASN 2 H -0.04 0.08 0.08 -0.55 8.53 8.11 1tkvA2 ASN 2 HA -0.00 -0.10 0.16 -0.75 4.76 4.07 1tkvA2 ASN 2 HB2 -0.11 0.04 -0.04 -0.04 2.88 2.73 1tkvA2 ASN 2 HB3 0.01 -0.11 0.05 -0.04 2.79 2.70 1tkvA2 ASN 2 HD21 0.01 -0.11 0.03 -0.04 7.03 6.93 1tkvA2 ASN 2 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 1tkvA2 LYS 3 H 0.04 0.02 0.06 -0.55 8.42 7.99 1tkvA2 LYS 3 HA 0.05 0.27 0.75 -0.75 4.32 4.64 1tkvA2 LYS 3 HB2 0.03 -0.13 0.11 -0.04 1.87 1.84 1tkvA2 LYS 3 HB3 0.03 -0.05 0.22 -0.04 1.79 1.95 1tkvA2 LYS 3 HG2 0.01 0.01 0.00 -0.04 1.46 1.45 1tkvA2 LYS 3 HG3 0.01 0.17 -0.18 -0.04 1.46 1.42 1tkvA2 LYS 3 HD2 0.01 0.08 -0.08 -0.04 1.69 1.66 1tkvA2 LYS 3 HD3 0.01 -0.10 -0.10 -0.04 1.68 1.46 1tkvA2 LYS 3 HE2 0.01 -0.12 0.00 -0.04 2.99 2.85 1tkvA2 LYS 3 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1tkvA2 ASN 4 H 0.06 0.15 0.15 -0.55 8.53 8.34 1tkvA2 ASN 4 HA 0.05 0.12 0.55 -0.75 4.76 4.73 1tkvA2 ASN 4 HB2 0.00 -0.09 0.14 -0.04 2.88 2.89 1tkvA2 ASN 4 HB3 -0.04 0.23 0.09 -0.04 2.79 3.03 1tkvA2 ASN 4 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 1tkvA2 ASN 4 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 1tkvA2 ILE 5 H 0.02 0.11 0.05 -0.55 8.25 7.87 1tkvA2 ILE 5 HA 0.00 0.15 0.24 -0.75 4.18 3.82 1tkvA2 ILE 5 HB -0.01 -0.07 0.13 -0.04 1.89 1.91 1tkvA2 ILE 5 HG12 -0.02 0.07 -0.07 -0.04 1.49 1.44 1tkvA2 ILE 5 HG13 -0.04 0.05 0.02 -0.04 1.21 1.20 1tkvA2 ILE 5 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 1tkvA2 ILE 5 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.83 1tkvA2 ASP 6 H 0.05 -0.01 -0.43 -0.55 8.40 7.46 1tkvA2 ASP 6 HA 0.04 0.11 0.33 -0.75 4.63 4.36 1tkvA2 ASP 6 HB2 0.07 0.09 0.01 -0.04 2.71 2.83 1tkvA2 ASP 6 HB3 0.04 0.10 0.04 -0.04 2.70 2.84 1tkvA2 THR 7 H 0.10 0.11 -0.20 -0.55 8.28 7.74 1tkvA2 THR 7 HA 0.08 0.10 0.61 -0.75 4.39 4.43 1tkvA2 THR 7 HB 0.05 0.06 0.13 -0.04 4.32 4.52 1tkvA2 THR 7 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.14 1tkvA2 VAL 8 H 0.02 0.28 -0.05 -0.55 8.24 7.95 1tkvA2 VAL 8 HA 0.09 -0.11 0.39 -0.75 4.13 3.75 1tkvA2 VAL 8 HB 0.03 0.07 0.11 -0.04 2.12 2.29 1tkvA2 VAL 8 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 1tkvA2 VAL 8 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1tkvA2 ARG 9 HA -0.18 0.00 0.37 -0.75 4.34 3.78 1tkvA2 ARG 9 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.89 1tkvA2 ARG 9 HB3 0.02 0.13 0.16 -0.04 1.80 2.07 1tkvA2 ARG 9 HG2 0.02 0.00 -0.29 -0.04 1.67 1.36 1tkvA2 ARG 9 HG3 -0.04 -0.01 -0.03 -0.04 1.67 1.55 1tkvA2 ARG 9 HD2 0.08 0.06 0.03 -0.04 3.22 3.34 1tkvA2 ARG 9 HD3 0.20 -0.00 -0.05 -0.04 3.22 3.33 1tkvA2 GLU 10 H 0.02 0.46 -0.12 -0.55 8.60 8.42 1tkvA2 GLU 10 HA 0.02 -0.01 0.50 -0.75 4.29 4.05 1tkvA2 GLU 10 HB2 0.03 0.09 0.21 -0.04 2.09 2.39 1tkvA2 GLU 10 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 1tkvA2 GLU 10 HG2 0.04 -0.07 0.06 -0.04 2.34 2.32 1tkvA2 GLU 10 HG3 0.04 0.16 0.13 -0.04 2.34 2.63 1tkvA2 ILE 11 H 0.05 0.68 -0.11 -0.55 8.25 8.32 1tkvA2 ILE 11 HA 0.01 0.00 0.53 -0.75 4.18 3.96 1tkvA2 ILE 11 HB 0.19 0.08 0.06 -0.04 1.89 2.18 1tkvA2 ILE 11 HG12 -0.02 -0.06 -0.06 -0.04 1.49 1.31 1tkvA2 ILE 11 HG13 0.05 0.19 0.01 -0.04 1.21 1.43 1tkvA2 ILE 11 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 1tkvA2 ILE 11 HD13 0.19 -0.04 -0.17 -0.04 0.88 0.83 1tkvA2 ILE 12 H 0.07 0.89 -0.02 -0.55 8.25 8.65 1tkvA2 ILE 12 HA 0.11 -0.05 0.41 -0.75 4.18 3.90 1tkvA2 ILE 12 HB -0.12 0.26 0.18 -0.04 1.89 2.16 1tkvA2 ILE 12 HG12 0.09 -0.11 -0.07 -0.04 1.49 1.36 1tkvA2 ILE 12 HG13 0.11 0.12 -0.00 -0.04 1.21 1.40 1tkvA2 ILE 12 HG23 -0.14 -0.04 -0.22 -0.04 0.93 0.49 1tkvA2 ILE 12 HD13 0.11 -0.02 -0.16 -0.04 0.88 0.77 1tkvA2 THR 13 H 0.00 0.34 -0.53 -0.55 8.28 7.55 1tkvA2 THR 13 HA 0.03 0.01 0.46 -0.75 4.39 4.14 1tkvA2 THR 13 HB 0.06 -0.03 0.01 -0.04 4.32 4.31 1tkvA2 THR 13 HG23 0.12 0.00 0.01 -0.04 1.22 1.31 1tkvA2 VAL 14 H 0.04 0.39 -0.14 -0.55 8.24 7.98 1tkvA2 VAL 14 HA 0.07 0.01 0.42 -0.75 4.13 3.88 1tkvA2 VAL 14 HB 0.01 0.17 0.21 -0.04 2.12 2.47 1tkvA2 VAL 14 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1tkvA2 VAL 14 HG23 -0.03 0.00 0.02 -0.04 0.95 0.91 1tkvA2 ALA 15 H 0.16 0.69 -0.10 -0.55 8.40 8.61 1tkvA2 ALA 15 HA 0.27 -0.01 0.52 -0.75 4.34 4.37 1tkvA2 ALA 15 HB3 0.38 0.01 0.05 -0.04 1.41 1.81 1tkvA2 SER 16 H 0.05 0.64 -0.11 -0.55 8.46 8.49 1tkvA2 SER 16 HA -0.03 -0.04 0.61 -0.75 4.49 4.28 1tkvA2 SER 16 HB2 -0.03 -0.09 0.13 -0.04 3.95 3.93 1tkvA2 SER 16 HB3 -0.00 0.05 0.12 -0.04 3.93 4.05 1tkvA2 ILE 17 H 0.03 0.35 -0.37 -0.55 8.25 7.70 1tkvA2 ILE 17 HA -0.22 0.04 0.65 -0.75 4.18 3.89 1tkvA2 ILE 17 HB 0.09 0.18 0.19 -0.04 1.89 2.31 1tkvA2 ILE 17 HG12 0.02 0.25 0.04 -0.04 1.49 1.76 1tkvA2 ILE 17 HG13 0.05 -0.05 0.03 -0.04 1.21 1.20 1tkvA2 ILE 17 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1tkvA2 ILE 17 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1tkvA2 LEU 18 H 0.08 0.42 -0.06 -0.55 8.37 8.27 1tkvA2 LEU 18 HA 0.16 0.05 0.35 -0.75 4.35 4.16 1tkvA2 LEU 18 HB2 0.06 0.13 0.07 -0.04 1.64 1.85 1tkvA2 LEU 18 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 1tkvA2 LEU 18 HG 0.17 0.11 0.08 -0.04 1.64 1.96 1tkvA2 LEU 18 HD13 -0.42 -0.02 -0.01 -0.04 0.93 0.45 1tkvA2 LEU 18 HD23 0.24 -0.02 -0.03 -0.04 0.89 1.03 1tkvA2 ILE 19 H -0.02 0.37 -0.30 -0.55 8.25 7.75 1tkvA2 ILE 19 HA -0.00 0.03 0.55 -0.75 4.18 4.00 1tkvA2 ILE 19 HB -0.08 0.06 0.15 -0.04 1.89 1.98 1tkvA2 ILE 19 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.30 1tkvA2 ILE 19 HG13 -0.01 0.09 -0.07 -0.04 1.21 1.18 1tkvA2 ILE 19 HG23 -0.12 -0.01 -0.02 -0.04 0.93 0.74 1tkvA2 ILE 19 HD13 -0.25 -0.01 -0.06 -0.04 0.88 0.51 1tkvA2 LYS 20 H -0.12 0.19 -0.54 -0.55 8.42 7.40 1tkvA2 LYS 20 HA -0.09 0.00 0.54 -0.75 4.32 4.01 1tkvA2 LYS 20 HB2 -0.16 -0.10 0.14 -0.04 1.87 1.71 1tkvA2 LYS 20 HB3 -0.26 0.17 0.30 -0.04 1.79 1.96 1tkvA2 LYS 20 HG2 -1.17 0.11 0.03 -0.04 1.46 0.39 1tkvA2 LYS 20 HG3 -0.39 -0.04 -0.23 -0.04 1.46 0.75 1tkvA2 LYS 20 HD2 -0.28 -0.01 0.04 -0.04 1.69 1.40 1tkvA2 LYS 20 HD3 -0.36 -0.04 -0.01 -0.04 1.68 1.23 1tkvA2 LYS 20 HE2 -0.10 -0.00 0.02 -0.04 2.99 2.87 1tkvA2 LYS 20 HE3 -0.07 -0.04 0.00 -0.04 2.99 2.84 1tkvA2 PHE 21 H -0.12 0.40 -0.25 -0.55 8.34 7.82 1tkvA2 PHE 21 HA 0.01 0.05 0.55 -0.75 4.62 4.47 1tkvA2 PHE 21 HB2 0.01 0.08 0.01 -0.04 3.15 3.20 1tkvA2 PHE 21 HB3 0.01 -0.07 0.06 -0.04 3.06 3.02 1tkvA2 PHE 21 HD2 0.02 -0.00 -0.08 -0.04 7.28 7.18 1tkvA2 PHE 21 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.28 1tkvA2 PHE 21 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.25 1tkvA2 SER 22 H 0.06 0.14 -0.83 -0.55 8.46 7.29 1tkvA2 SER 22 HA 0.05 -0.09 0.38 -0.75 4.49 4.06 1tkvA2 SER 22 HB2 0.05 0.07 -0.13 -0.04 3.95 3.90 1tkvA2 SER 22 HB3 0.06 0.05 0.15 -0.04 3.93 4.15 1tkvA2 ARG 23 HA 0.02 0.14 0.75 -0.75 4.34 4.49 1tkvA2 ARG 23 HB2 0.06 -0.02 0.16 -0.04 1.90 2.05 1tkvA2 ARG 23 HB3 -0.00 -0.08 0.17 -0.04 1.80 1.85 1tkvA2 ARG 23 HG2 0.14 0.05 -0.18 -0.04 1.67 1.63 1tkvA2 ARG 23 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.63 1tkvA2 ARG 23 HD2 0.04 0.21 -0.35 -0.04 3.22 3.08 1tkvA2 ARG 23 HD3 0.01 0.02 -0.07 -0.04 3.22 3.13 1tkvA2 GLU 24 H 0.03 0.27 -0.38 -0.55 8.60 7.97 1tkvA2 GLU 24 HA 0.02 0.04 0.30 -0.75 4.29 3.89 1tkvA2 GLU 24 HB2 0.10 -0.01 0.01 -0.04 2.09 2.15 1tkvA2 GLU 24 HB3 0.08 0.03 0.01 -0.04 1.99 2.07 1tkvA2 GLU 24 HG2 0.12 0.02 -0.02 -0.04 2.34 2.42 1tkvA2 GLU 24 HG3 0.05 0.08 -0.05 -0.04 2.34 2.38 1tkvA2 ASP 25 H -0.03 0.17 -0.25 -0.55 8.40 7.75 1tkvA2 ASP 25 HA -0.09 0.04 0.44 -0.75 4.63 4.26 1tkvA2 ASP 25 HB2 -0.05 0.03 -0.02 -0.04 2.71 2.63 1tkvA2 ASP 25 HB3 -0.06 0.01 -0.07 -0.04 2.70 2.54 1tkvA2 ILE 26 H -0.10 0.41 -0.20 -0.55 8.25 7.81 1tkvA2 ILE 26 HA -0.13 0.04 0.52 -0.75 4.18 3.86 1tkvA2 ILE 26 HB -0.24 0.15 0.12 -0.04 1.89 1.87 1tkvA2 ILE 26 HG12 -0.17 -0.02 0.00 -0.04 1.49 1.27 1tkvA2 ILE 26 HG13 -0.13 -0.03 0.00 -0.04 1.21 1.01 1tkvA2 ILE 26 HG23 -0.72 -0.01 -0.19 -0.04 0.93 -0.03 1tkvA2 ILE 26 HD13 -0.25 0.01 0.01 -0.04 0.88 0.60 1tkvA2 VAL 27 H -0.08 0.19 -0.20 -0.55 8.24 7.59 1tkvA2 VAL 27 HA -0.06 0.01 0.24 -0.75 4.13 3.55 1tkvA2 VAL 27 HB 0.01 0.14 0.07 -0.04 2.12 2.30 1tkvA2 VAL 27 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1tkvA2 VAL 27 HG23 0.06 0.01 0.01 -0.04 0.95 1.00 1tkvA2 GLU 28 H -0.30 0.33 -0.27 -0.55 8.60 7.82 1tkvA2 GLU 28 HA -2.08 0.03 0.14 -0.75 4.29 1.63 1tkvA2 GLU 28 HB2 -0.66 -0.04 0.10 -0.04 2.09 1.45 1tkvA2 GLU 28 HB3 -0.46 0.03 0.04 -0.04 1.99 1.56 1tkvA2 GLU 28 HG2 -0.21 0.25 0.07 -0.04 2.34 2.41 1tkvA2 GLU 28 HG3 -0.24 -0.05 -0.20 -0.04 2.34 1.81 1tkvA2 ASN 29 H -0.22 0.25 -0.19 -0.55 8.53 7.82 1tkvA2 ASN 29 HA -0.09 0.29 0.80 -0.75 4.76 5.00 1tkvA2 ASN 29 HB2 -0.11 0.11 -0.02 -0.04 2.88 2.83 1tkvA2 ASN 29 HB3 -0.09 -0.04 0.10 -0.04 2.79 2.72 1tkvA2 ASN 29 HD21 -0.03 0.15 0.15 -0.04 7.03 7.26 1tkvA2 ASN 29 HD22 -0.01 -0.06 0.09 -0.04 7.74 7.72 1tkvA2 ARG 30 H -0.02 0.54 0.25 -0.55 8.46 8.67 1tkvA2 ARG 30 HA -0.06 0.08 0.40 -0.75 4.34 4.00 1tkvA2 ARG 30 HB2 0.05 -0.06 -0.02 -0.04 1.90 1.82 1tkvA2 ARG 30 HB3 0.14 0.08 0.13 -0.04 1.80 2.10 1tkvA2 ARG 30 HG2 0.05 0.30 0.31 -0.04 1.67 2.29 1tkvA2 ARG 30 HG3 0.02 -0.18 0.19 -0.04 1.67 1.66 1tkvA2 ARG 30 HD2 0.11 0.01 0.01 -0.04 3.22 3.31 1tkvA2 ARG 30 HD3 0.05 -0.00 0.01 -0.04 3.22 3.24 1tkvA2 ALA 31 H -0.02 0.15 -0.11 -0.55 8.40 7.88 1tkvA2 ALA 31 HA -0.04 0.04 0.37 -0.75 4.34 3.96 1tkvA2 ALA 31 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1tkvA2 ASN 32 H -0.01 0.34 -0.22 -0.55 8.53 8.10 1tkvA2 ASN 32 HA 0.01 0.05 0.65 -0.75 4.76 4.72 1tkvA2 ASN 32 HB2 -0.04 0.25 0.18 -0.04 2.88 3.24 1tkvA2 ASN 32 HB3 -0.03 -0.01 0.11 -0.04 2.79 2.82 1tkvA2 ASN 32 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1tkvA2 ASN 32 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1tkvA2 PHE 33 H 0.12 0.45 -0.01 -0.55 8.34 8.34 1tkvA2 PHE 33 HA 0.09 0.04 0.49 -0.75 4.62 4.48 1tkvA2 PHE 33 HB2 -0.05 0.23 0.06 -0.04 3.15 3.35 1tkvA2 PHE 33 HB3 -0.15 0.06 0.17 -0.04 3.06 3.09 1tkvA2 PHE 33 HD2 -0.13 -0.02 -0.13 -0.04 7.28 6.97 1tkvA2 PHE 33 HE2 0.19 -0.03 -0.08 -0.04 7.38 7.43 1tkvA2 PHE 33 HZ 0.15 0.02 -0.11 -0.04 7.32 7.34 1tkvA2 ILE 34 H -0.09 0.50 0.12 -0.55 8.25 8.23 1tkvA2 ILE 34 HA -0.19 0.01 0.47 -0.75 4.18 3.72 1tkvA2 ILE 34 HB -0.10 0.01 0.08 -0.04 1.89 1.84 1tkvA2 ILE 34 HG12 -0.78 -0.05 -0.04 -0.04 1.49 0.58 1tkvA2 ILE 34 HG13 -0.79 0.12 0.10 -0.04 1.21 0.60 1tkvA2 ILE 34 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 1tkvA2 ILE 34 HD13 -0.11 -0.06 -0.13 -0.04 0.88 0.53 1tkvA2 ALA 35 H 0.01 0.50 -0.35 -0.55 8.40 8.02 1tkvA2 ALA 35 HA 0.00 0.00 0.48 -0.75 4.34 4.08 1tkvA2 ALA 35 HB3 0.03 0.06 0.15 -0.04 1.41 1.61 1tkvA2 PHE 36 H 0.13 0.31 -0.27 -0.55 8.34 7.97 1tkvA2 PHE 36 HA -0.05 -0.04 0.52 -0.75 4.62 4.30 1tkvA2 PHE 36 HB2 -0.02 -0.02 0.15 -0.04 3.15 3.21 1tkvA2 PHE 36 HB3 -0.06 0.16 0.34 -0.04 3.06 3.45 1tkvA2 PHE 36 HD2 -0.24 0.01 0.01 -0.04 7.28 7.02 1tkvA2 PHE 36 HE2 -0.13 -0.00 -0.08 -0.04 7.38 7.12 1tkvA2 PHE 36 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 1tkvA2 LEU 37 H -0.11 0.84 0.05 -0.55 8.37 8.60 1tkvA2 LEU 37 HA -0.40 -0.04 0.52 -0.75 4.35 3.67 1tkvA2 LEU 37 HB2 -0.11 0.12 0.12 -0.04 1.64 1.73 1tkvA2 LEU 37 HB3 -0.13 0.02 0.06 -0.04 1.64 1.56 1tkvA2 LEU 37 HG -0.28 0.06 -0.25 -0.04 1.64 1.13 1tkvA2 LEU 37 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1tkvA2 LEU 37 HD23 -0.56 -0.02 -0.07 -0.04 0.89 0.20 1tkvA2 ASN 38 H -0.06 0.48 -0.11 -0.55 8.53 8.30 1tkvA2 ASN 38 HA -0.05 -0.02 0.50 -0.75 4.76 4.44 1tkvA2 ASN 38 HB2 -0.02 0.19 0.18 -0.04 2.88 3.18 1tkvA2 ASN 38 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 1tkvA2 ASN 38 HD21 -0.03 0.54 0.16 -0.04 7.03 7.66 1tkvA2 ASN 38 HD22 0.00 0.12 0.07 -0.04 7.74 7.89 1tkvA2 GLU 39 H -0.07 0.33 -0.28 -0.55 8.60 8.03 1tkvA2 GLU 39 HA -0.03 0.03 0.54 -0.75 4.29 4.08 1tkvA2 GLU 39 HB2 -0.02 0.09 0.25 -0.04 2.09 2.37 1tkvA2 GLU 39 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.90 1tkvA2 GLU 39 HG2 0.02 0.22 0.03 -0.04 2.34 2.56 1tkvA2 GLU 39 HG3 0.05 -0.07 -0.00 -0.04 2.34 2.28 1tkvA2 ILE 40 H -0.24 0.46 0.13 -0.55 8.25 8.04 1tkvA2 ILE 40 HA -0.10 0.07 0.39 -0.75 4.18 3.79 1tkvA2 ILE 40 HB -0.19 -0.02 0.06 -0.04 1.89 1.69 1tkvA2 ILE 40 HG12 -0.60 0.17 0.06 -0.04 1.49 1.09 1tkvA2 ILE 40 HG13 -0.30 -0.01 -0.23 -0.04 1.21 0.62 1tkvA2 ILE 40 HG23 -0.27 0.01 0.01 -0.04 0.93 0.65 1tkvA2 ILE 40 HD13 -0.71 -0.03 -0.09 -0.04 0.88 0.02 1tkvA2 GLY 41 H -0.13 0.30 -0.41 -0.55 8.43 7.64 1tkvA2 GLY 41 HA2 -0.06 0.04 0.15 -0.51 4.01 3.63 1tkvA2 GLY 41 HA3 -0.06 0.09 0.55 -0.51 4.01 4.07 1tkvA2 VAL 42 H -0.14 0.45 0.15 -0.55 8.24 8.16 1tkvA2 VAL 42 HA -0.05 0.16 0.92 -0.75 4.13 4.41 1tkvA2 VAL 42 HB -0.09 -0.09 0.04 -0.04 2.12 1.94 1tkvA2 VAL 42 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 1tkvA2 VAL 42 HG23 -0.20 0.01 -0.07 -0.04 0.95 0.65 1tkvA2 THR 43 H 0.00 0.26 0.14 -0.55 8.28 8.14 1tkvA2 THR 43 HA 0.04 0.05 0.82 -0.75 4.39 4.54 1tkvA2 THR 43 HB 0.02 -0.01 -0.35 -0.04 4.32 3.95 1tkvA2 THR 43 HG23 -0.00 0.04 -0.32 -0.04 1.22 0.90 1tkvA2 HIS 44 H 0.13 0.23 0.11 -0.55 8.41 8.33 1tkvA2 HIS 44 HA 0.02 0.13 0.80 -0.75 4.63 4.83 1tkvA2 HIS 44 HB2 0.04 -0.02 0.04 -0.04 3.26 3.29 1tkvA2 HIS 44 HB3 0.02 -0.08 0.16 -0.04 3.20 3.26 1tkvA2 HIS 44 HD2 0.01 -0.05 -0.02 -0.04 6.97 6.87 1tkvA2 HIS 44 HE1 0.00 0.42 -0.13 -0.04 7.75 8.00 1tkvA2 GLU 45 H -0.12 0.00 0.08 -0.55 8.60 8.01 1tkvA2 GLU 45 HA -0.20 0.09 0.69 -0.75 4.29 4.11 1tkvA2 GLU 45 HB2 -0.09 -0.04 0.03 -0.04 2.09 1.95 1tkvA2 GLU 45 HB3 -0.13 0.02 0.17 -0.04 1.99 2.00 1tkvA2 GLU 45 HG2 -0.21 0.03 0.01 -0.04 2.34 2.12 1tkvA2 GLU 45 HG3 -0.80 0.01 -0.08 -0.04 2.34 1.43 1tkvA2 GLY 46 HA2 -0.00 0.04 0.12 -0.51 4.01 3.66 1tkvA2 GLY 46 HA3 -0.02 0.19 0.75 -0.51 4.01 4.43 1tkvA2 ARG 47 H 0.03 0.27 0.03 -0.55 8.46 8.24 1tkvA2 ARG 47 HA 0.01 0.12 0.57 -0.75 4.34 4.29 1tkvA2 ARG 47 HB2 0.05 -0.19 0.07 -0.04 1.90 1.78 1tkvA2 ARG 47 HB3 0.05 0.07 -0.04 -0.04 1.80 1.83 1tkvA2 ARG 47 HG2 -0.00 0.07 -0.19 -0.04 1.67 1.51 1tkvA2 ARG 47 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.57 1tkvA2 ARG 47 HD2 0.01 0.04 0.00 -0.04 3.22 3.23 1tkvA2 ARG 47 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1tkvA2 LYS 48 H 0.02 0.14 0.13 -0.55 8.42 8.15 1tkvA2 LYS 48 HA 0.02 0.15 0.54 -0.75 4.32 4.27 1tkvA2 LYS 48 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 1tkvA2 LYS 48 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 1tkvA2 LYS 48 HG2 0.00 0.08 -0.09 -0.04 1.46 1.41 1tkvA2 LYS 48 HG3 0.01 0.01 -0.03 -0.04 1.46 1.40 1tkvA2 LYS 48 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1tkvA2 LYS 48 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.68 1tkvA2 LYS 48 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.96 1tkvA2 LYS 48 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1tkvA2 LEU 49 H 0.03 0.26 0.12 -0.55 8.37 8.24 1tkvA2 LEU 49 HA 0.08 -0.02 0.07 -0.75 4.35 3.73 1tkvA2 LEU 49 HB2 0.06 0.21 0.14 -0.04 1.64 2.01 1tkvA2 LEU 49 HB3 0.07 0.02 0.00 -0.04 1.64 1.69 1tkvA2 LEU 49 HG 0.12 -0.07 -0.08 -0.04 1.64 1.56 1tkvA2 LEU 49 HD13 0.14 0.03 -0.18 -0.04 0.93 0.87 1tkvA2 LEU 49 HD23 0.20 -0.05 -0.15 -0.04 0.89 0.86 1tkvA2 ASN 50 H 0.09 0.08 0.14 -0.55 8.53 8.30 1tkvA2 ASN 50 HA 0.05 0.23 0.67 -0.75 4.76 4.96 1tkvA2 ASN 50 HB2 0.07 -0.24 0.09 -0.04 2.88 2.75 1tkvA2 ASN 50 HB3 0.05 -0.04 0.11 -0.04 2.79 2.88 1tkvA2 ASN 50 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.97 1tkvA2 ASN 50 HD22 0.03 0.09 -0.06 -0.04 7.74 7.76 1tkvA2 GLN 51 H 0.06 0.22 0.17 -0.55 8.47 8.37 1tkvA2 GLN 51 HA 0.13 0.12 0.33 -0.75 4.36 4.19 1tkvA2 GLN 51 HB2 0.05 -0.02 0.13 -0.04 2.15 2.27 1tkvA2 GLN 51 HB3 0.07 0.03 0.03 -0.04 2.02 2.10 1tkvA2 GLN 51 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1tkvA2 GLN 51 HG3 0.03 0.03 0.07 -0.04 2.39 2.47 1tkvA2 GLN 51 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 1tkvA2 GLN 51 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1tkvA2 ASN 52 H 0.07 0.06 -0.09 -0.55 8.53 8.02 1tkvA2 ASN 52 HA 0.07 0.13 0.68 -0.75 4.76 4.89 1tkvA2 ASN 52 HB2 0.04 0.06 0.02 -0.04 2.88 2.95 1tkvA2 ASN 52 HB3 0.04 0.04 0.08 -0.04 2.79 2.92 1tkvA2 ASN 52 HD21 0.03 0.05 -0.06 -0.04 7.03 7.02 1tkvA2 ASN 52 HD22 0.04 0.06 0.01 -0.04 7.74 7.81 1tkvA2 SER 53 H 0.06 0.14 -0.03 -0.55 8.46 8.08 1tkvA2 SER 53 HA 0.01 0.07 0.39 -0.75 4.49 4.20 1tkvA2 SER 53 HB2 0.06 -0.05 0.08 -0.04 3.95 4.00 1tkvA2 SER 53 HB3 0.03 0.05 0.10 -0.04 3.93 4.07 1tkvA2 PHE 54 H 0.19 0.46 -0.42 -0.55 8.34 8.02 1tkvA2 PHE 54 HA -0.01 0.05 0.60 -0.75 4.62 4.51 1tkvA2 PHE 54 HB2 0.04 0.10 -0.01 -0.04 3.15 3.23 1tkvA2 PHE 54 HB3 0.04 0.14 0.08 -0.04 3.06 3.27 1tkvA2 PHE 54 HD2 0.06 0.01 -0.11 -0.04 7.28 7.19 1tkvA2 PHE 54 HE2 0.13 0.03 -0.09 -0.04 7.38 7.41 1tkvA2 PHE 54 HZ 0.22 0.06 -0.08 -0.04 7.32 7.47 1tkvA2 ARG 55 H 0.13 0.36 -0.10 -0.55 8.46 8.30 1tkvA2 ARG 55 HA -0.21 0.06 0.34 -0.75 4.34 3.78 1tkvA2 ARG 55 HB2 0.07 0.12 0.24 -0.04 1.90 2.29 1tkvA2 ARG 55 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 1tkvA2 ARG 55 HG2 0.19 0.01 0.04 -0.04 1.67 1.87 1tkvA2 ARG 55 HG3 0.28 0.11 0.10 -0.04 1.67 2.12 1tkvA2 ARG 55 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.18 1tkvA2 ARG 55 HD3 0.10 -0.03 -0.01 -0.04 3.22 3.25 1tkvA2 LYS 56 H -0.06 0.35 -0.19 -0.55 8.42 7.96 1tkvA2 LYS 56 HA -0.06 0.08 0.72 -0.75 4.32 4.31 1tkvA2 LYS 56 HB2 -0.03 -0.01 0.04 -0.04 1.87 1.82 1tkvA2 LYS 56 HB3 -0.03 0.00 0.05 -0.04 1.79 1.77 1tkvA2 LYS 56 HG2 -0.05 -0.01 0.09 -0.04 1.46 1.46 1tkvA2 LYS 56 HG3 -0.08 0.05 -0.14 -0.04 1.46 1.24 1tkvA2 LYS 56 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 1tkvA2 LYS 56 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.59 1tkvA2 LYS 56 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 1tkvA2 LYS 56 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1tkvA2 ILE 57 H -0.23 0.37 -0.19 -0.55 8.25 7.65 1tkvA2 ILE 57 HA -0.15 -0.06 0.37 -0.75 4.18 3.58 1tkvA2 ILE 57 HB -0.23 0.02 0.07 -0.04 1.89 1.71 1tkvA2 ILE 57 HG12 -0.36 0.13 0.32 -0.04 1.49 1.54 1tkvA2 ILE 57 HG13 -0.42 -0.05 0.03 -0.04 1.21 0.74 1tkvA2 ILE 57 HG23 -0.54 0.03 0.08 -0.04 0.93 0.46 1tkvA2 ILE 57 HD13 -0.18 -0.02 -0.03 -0.04 0.88 0.60 1tkvA2 VAL 58 H -0.43 0.41 -0.06 -0.55 8.24 7.60 1tkvA2 VAL 58 HA -0.05 0.06 0.48 -0.75 4.13 3.87 1tkvA2 VAL 58 HB -0.01 0.01 -0.02 -0.04 2.12 2.06 1tkvA2 VAL 58 HG13 -0.26 0.01 -0.05 -0.04 0.97 0.63 1tkvA2 VAL 58 HG23 -0.25 0.04 -0.02 -0.04 0.95 0.68 1tkvA2 SER 59 H -0.11 0.25 -0.28 -0.55 8.46 7.76 1tkvA2 SER 59 HA 0.02 0.12 0.69 -0.75 4.49 4.57 1tkvA2 SER 59 HB2 -0.03 0.16 0.16 -0.04 3.95 4.20 1tkvA2 SER 59 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.89 1tkvA2 GLU 60 H -0.04 0.67 0.10 -0.55 8.60 8.78 1tkvA2 GLU 60 HA -0.00 0.10 0.52 -0.75 4.29 4.15 1tkvA2 GLU 60 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.14 1tkvA2 GLU 60 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 1tkvA2 GLU 60 HG2 -0.03 0.14 -0.09 -0.04 2.34 2.31 1tkvA2 GLU 60 HG3 -0.01 -0.08 -0.22 -0.04 2.34 1.99 1tkvA2 LEU 61 H -0.01 0.18 -0.55 -0.55 8.37 7.45 1tkvA2 LEU 61 HA -0.01 -0.15 0.39 -0.75 4.35 3.83 1tkvA2 LEU 61 HB2 0.02 0.12 -0.04 -0.04 1.64 1.70 1tkvA2 LEU 61 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.48 1tkvA2 LEU 61 HG 0.00 0.26 -0.04 -0.04 1.64 1.82 1tkvA2 LEU 61 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1tkvA2 LEU 61 HD23 -0.01 -0.06 -0.05 -0.04 0.89 0.72 1tkvA2 THR 62 H -0.01 -0.04 0.21 -0.55 8.28 7.89 1tkvA2 THR 62 HA -0.00 0.28 0.69 -0.75 4.39 4.60 1tkvA2 THR 62 HB -0.01 -0.06 0.22 -0.04 4.32 4.44 1tkvA2 THR 62 HG23 -0.00 0.06 0.09 -0.04 1.22 1.32 1tkvA2 GLN 63 H -0.01 0.18 0.20 -0.55 8.47 8.30 1tkvA2 GLN 63 HA -0.01 0.19 0.55 -0.75 4.36 4.34 1tkvA2 GLN 63 HB2 -0.00 -0.03 0.15 -0.04 2.15 2.23 1tkvA2 GLN 63 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1tkvA2 GLN 63 HG2 0.01 0.08 0.04 -0.04 2.40 2.49 1tkvA2 GLN 63 HG3 0.01 -0.01 0.10 -0.04 2.39 2.45 1tkvA2 GLN 63 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 1tkvA2 GLN 63 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1tkvA2 GLU 64 H -0.02 0.08 -0.04 -0.55 8.60 8.08 1tkvA2 GLU 64 HA -0.03 0.14 0.46 -0.75 4.29 4.10 1tkvA2 GLU 64 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.05 1tkvA2 GLU 64 HB3 -0.02 0.08 -0.01 -0.04 1.99 2.00 1tkvA2 GLU 64 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.28 1tkvA2 GLU 64 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 1tkvA2 ASP 65 H -0.03 0.03 -0.31 -0.55 8.40 7.54 1tkvA2 ASP 65 HA -0.06 0.10 0.51 -0.75 4.63 4.43 1tkvA2 ASP 65 HB2 -0.04 0.16 0.12 -0.04 2.71 2.92 1tkvA2 ASP 65 HB3 -0.04 0.05 0.04 -0.04 2.70 2.71 1tkvA2 LYS 66 H -0.08 0.22 -0.46 -0.55 8.42 7.55 1tkvA2 LYS 66 HA -0.29 0.09 0.44 -0.75 4.32 3.81 1tkvA2 LYS 66 HB2 -0.05 0.05 0.16 -0.04 1.87 1.99 1tkvA2 LYS 66 HB3 -0.05 0.01 0.03 -0.04 1.79 1.73 1tkvA2 LYS 66 HG2 -0.10 -0.03 -0.05 -0.04 1.46 1.24 1tkvA2 LYS 66 HG3 -0.03 0.18 -0.05 -0.04 1.46 1.51 1tkvA2 LYS 66 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1tkvA2 LYS 66 HD3 0.07 0.08 -0.05 -0.04 1.68 1.74 1tkvA2 LYS 66 HE2 0.03 0.01 -0.14 -0.04 2.99 2.86 1tkvA2 LYS 66 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 1tkvA2 LYS 67 H -0.09 0.55 0.01 -0.55 8.42 8.34 1tkvA2 LYS 67 HA -0.11 0.04 0.45 -0.75 4.32 3.95 1tkvA2 LYS 67 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 1tkvA2 LYS 67 HB3 -0.06 -0.01 0.17 -0.04 1.79 1.85 1tkvA2 LYS 67 HG2 -0.03 -0.05 -0.04 -0.04 1.46 1.30 1tkvA2 LYS 67 HG3 -0.05 0.02 -0.27 -0.04 1.46 1.13 1tkvA2 LYS 67 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1tkvA2 LYS 67 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 1tkvA2 LYS 67 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 1tkvA2 LYS 67 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1tkvA2 THR 68 H -0.11 0.49 -0.35 -0.55 8.28 7.76 1tkvA2 THR 68 HA -0.07 0.03 0.44 -0.75 4.39 4.03 1tkvA2 THR 68 HB -0.08 0.09 0.19 -0.04 4.32 4.48 1tkvA2 THR 68 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 1tkvA2 LEU 69 H -0.28 0.29 -0.35 -0.55 8.37 7.49 1tkvA2 LEU 69 HA -0.07 0.04 0.58 -0.75 4.35 4.14 1tkvA2 LEU 69 HB2 -1.25 0.11 0.15 -0.04 1.64 0.60 1tkvA2 LEU 69 HB3 -0.67 -0.03 0.02 -0.04 1.64 0.92 1tkvA2 LEU 69 HG -0.19 0.03 0.07 -0.04 1.64 1.51 1tkvA2 LEU 69 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1tkvA2 LEU 69 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.76 1tkvA2 ILE 70 H -0.56 0.48 -0.10 -0.55 8.25 7.53 1tkvA2 ILE 70 HA -0.08 0.04 0.34 -0.75 4.18 3.73 1tkvA2 ILE 70 HB -0.11 0.07 0.12 -0.04 1.89 1.92 1tkvA2 ILE 70 HG12 0.17 -0.03 -0.07 -0.04 1.49 1.51 1tkvA2 ILE 70 HG13 -0.54 0.20 -0.01 -0.04 1.21 0.82 1tkvA2 ILE 70 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1tkvA2 ILE 70 HD13 0.07 -0.04 -0.12 -0.04 0.88 0.75 1tkvA2 ASP 71 H -0.10 0.46 -0.27 -0.55 8.40 7.94 1tkvA2 ASP 71 HA -0.03 -0.00 0.53 -0.75 4.63 4.38 1tkvA2 ASP 71 HB2 -0.05 0.08 0.14 -0.04 2.71 2.83 1tkvA2 ASP 71 HB3 -0.04 -0.06 -0.02 -0.04 2.70 2.53 1tkvA2 GLU 72 H -0.01 0.33 -0.17 -0.55 8.60 8.20 1tkvA2 GLU 72 HA -0.12 -0.03 0.62 -0.75 4.29 4.00 1tkvA2 GLU 72 HB2 0.20 0.05 0.14 -0.04 2.09 2.44 1tkvA2 GLU 72 HB3 -0.27 -0.11 0.03 -0.04 1.99 1.61 1tkvA2 GLU 72 HG2 -0.06 -0.06 -0.01 -0.04 2.34 2.17 1tkvA2 GLU 72 HG3 -0.01 0.15 0.05 -0.04 2.34 2.48 1tkvA2 PHE 73 HA 0.02 0.10 0.76 -0.75 4.62 4.73 1tkvA2 PHE 73 HB2 0.06 0.08 0.16 -0.04 3.15 3.41 1tkvA2 PHE 73 HB3 0.08 -0.16 0.08 -0.04 3.06 3.01 1tkvA2 PHE 73 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.22 1tkvA2 PHE 73 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.30 1tkvA2 PHE 73 HZ 0.02 0.01 -0.05 -0.04 7.32 7.25 1tkvA2 ASN 74 H 0.04 0.27 -0.10 -0.55 8.53 8.19 1tkvA2 ASN 74 HA 0.08 0.32 0.14 -0.75 4.76 4.55 1tkvA2 ASN 74 HB2 0.03 -0.16 0.15 -0.04 2.88 2.86 1tkvA2 ASN 74 HB3 0.03 -0.01 0.04 -0.04 2.79 2.82 1tkvA2 ASN 74 HD21 0.01 0.20 0.10 -0.04 7.03 7.30 1tkvA2 ASN 74 HD22 -0.02 0.32 0.02 -0.04 7.74 8.02 1tkvA2 GLU 75 H 0.07 0.13 0.08 -0.55 8.60 8.33 1tkvA2 GLU 75 HA 0.07 0.10 0.51 -0.75 4.29 4.20 1tkvA2 GLU 75 HB2 0.05 -0.02 0.08 -0.04 2.09 2.17 1tkvA2 GLU 75 HB3 0.04 0.04 0.02 -0.04 1.99 2.04 1tkvA2 GLU 75 HG2 0.03 0.03 0.04 -0.04 2.34 2.39 1tkvA2 GLU 75 HG3 0.03 -0.04 0.06 -0.04 2.34 2.36 1tkvA2 GLY 76 H 0.14 0.06 -0.30 -0.55 8.43 7.78 1tkvA2 GLY 76 HA2 0.07 0.05 0.31 -0.51 4.01 3.93 1tkvA2 GLY 76 HA3 0.18 0.09 0.23 -0.51 4.01 4.00 1tkvA2 PHE 77 H 0.29 0.73 -0.08 -0.55 8.34 8.73 1tkvA2 PHE 77 HA 0.05 -0.07 0.32 -0.75 4.62 4.17 1tkvA2 PHE 77 HB2 -0.03 -0.04 -0.01 -0.04 3.15 3.02 1tkvA2 PHE 77 HB3 0.06 0.36 -0.02 -0.04 3.06 3.42 1tkvA2 PHE 77 HD2 -0.04 0.04 -0.23 -0.04 7.28 7.01 1tkvA2 PHE 77 HE2 -0.34 -0.01 -0.08 -0.04 7.38 6.90 1tkvA2 PHE 77 HZ -0.94 -0.04 -0.03 -0.04 7.32 6.27 1tkvA2 GLU 78 H 0.25 0.41 -0.19 -0.55 8.60 8.52 1tkvA2 GLU 78 HA 0.13 0.01 0.45 -0.75 4.29 4.12 1tkvA2 GLU 78 HB2 0.13 0.18 0.18 -0.04 2.09 2.54 1tkvA2 GLU 78 HB3 0.08 0.03 0.15 -0.04 1.99 2.21 1tkvA2 GLU 78 HG2 0.06 -0.02 -0.07 -0.04 2.34 2.27 1tkvA2 GLU 78 HG3 0.10 -0.03 0.06 -0.04 2.34 2.43 1tkvA2 GLY 79 H 0.04 0.44 -0.18 -0.55 8.43 8.18 1tkvA2 GLY 79 HA2 0.04 0.01 0.42 -0.51 4.01 3.97 1tkvA2 GLY 79 HA3 -0.04 0.06 0.36 -0.51 4.01 3.88 1tkvA2 VAL 80 H -0.06 0.80 0.15 -0.55 8.24 8.58 1tkvA2 VAL 80 HA -0.30 0.00 0.12 -0.75 4.13 3.20 1tkvA2 VAL 80 HB -0.07 -0.06 0.07 -0.04 2.12 2.01 1tkvA2 VAL 80 HG13 -0.13 0.03 0.04 -0.04 0.97 0.88 1tkvA2 VAL 80 HG23 -0.00 0.04 -0.19 -0.04 0.95 0.76 1tkvA2 TYR 81 H -0.17 0.62 -0.33 -0.55 8.29 7.86 1tkvA2 TYR 81 HA -0.28 -0.08 0.73 -0.75 4.56 4.17 1tkvA2 TYR 81 HB2 -1.29 -0.07 0.05 -0.04 3.06 1.70 1tkvA2 TYR 81 HB3 -1.38 0.28 0.06 -0.04 2.98 1.89 1tkvA2 TYR 81 HD2 -0.30 0.05 -0.07 -0.04 7.15 6.79 1tkvA2 TYR 81 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.82 1tkvA2 ARG 82 H -0.06 0.61 -0.10 -0.55 8.46 8.36 1tkvA2 ARG 82 HA -0.24 0.03 0.73 -0.75 4.34 4.10 1tkvA2 ARG 82 HB2 0.07 0.05 0.08 -0.04 1.90 2.06 1tkvA2 ARG 82 HB3 -0.14 -0.09 0.04 -0.04 1.80 1.57 1tkvA2 ARG 82 HG2 0.03 0.38 0.29 -0.04 1.67 2.32 1tkvA2 ARG 82 HG3 0.02 -0.10 0.07 -0.04 1.67 1.62 1tkvA2 ARG 82 HD2 -0.05 -0.08 0.05 -0.04 3.22 3.10 1tkvA2 ARG 82 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1tkvA2 TYR 83 H 0.07 0.22 -0.42 -0.55 8.29 7.61 1tkvA2 TYR 83 HA -0.74 0.01 0.24 -0.75 4.56 3.31 1tkvA2 TYR 83 HB2 -0.13 0.18 0.15 -0.04 3.06 3.22 1tkvA2 TYR 83 HB3 -0.02 -0.03 -0.05 -0.04 2.98 2.85 1tkvA2 TYR 83 HD2 0.04 0.05 0.00 -0.04 7.15 7.20 1tkvA2 TYR 83 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1tkvA2 LEU 84 H -0.22 0.38 0.04 -0.55 8.37 8.03 1tkvA2 LEU 84 HA -0.13 0.03 0.26 -0.75 4.35 3.77 1tkvA2 LEU 84 HB2 -0.24 -0.03 0.12 -0.04 1.64 1.45 1tkvA2 LEU 84 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 1tkvA2 LEU 84 HG -0.02 0.24 0.06 -0.04 1.64 1.88 1tkvA2 LEU 84 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.95 1tkvA2 LEU 84 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1tkvA2 GLU 85 H -0.76 0.26 -0.09 -0.55 8.60 7.47 1tkvA2 GLU 85 HA -0.28 0.01 0.24 -0.75 4.29 3.50 1tkvA2 GLU 85 HB2 -1.09 0.14 0.15 -0.04 2.09 1.25 1tkvA2 GLU 85 HB3 -0.41 0.08 0.03 -0.04 1.99 1.65 1tkvA2 GLU 85 HG2 -0.14 -0.06 -0.02 -0.04 2.34 2.08 1tkvA2 GLU 85 HG3 -0.15 -0.01 0.04 -0.04 2.34 2.19 1tkvA2 MET 86 H -0.46 0.45 -0.37 -0.55 8.47 7.55 1tkvA2 MET 86 HA -0.17 -0.00 0.40 -0.75 4.52 3.99 1tkvA2 MET 86 HB2 -0.19 -0.11 0.10 -0.04 2.15 1.91 1tkvA2 MET 86 HB3 -0.31 0.08 0.09 -0.04 2.03 1.86 1tkvA2 MET 86 HG2 -1.02 0.21 0.07 -0.04 2.63 1.85 1tkvA2 MET 86 HG3 -0.40 -0.04 -0.23 -0.04 2.56 1.85 1tkvA2 MET 86 HE3 -0.44 -0.00 -0.19 -0.04 2.10 1.43 1tkvA2 TYR 87 H -0.28 0.48 -0.20 -0.55 8.29 7.73 1tkvA2 TYR 87 HA -0.09 0.09 0.57 -0.75 4.56 4.38 1tkvA2 TYR 87 HB2 -0.15 0.07 0.01 -0.04 3.06 2.95 1tkvA2 TYR 87 HB3 -0.13 -0.14 -0.10 -0.04 2.98 2.57 1tkvA2 TYR 87 HD2 -0.12 -0.00 -0.19 -0.04 7.15 6.79 1tkvA2 TYR 87 HE2 -0.01 -0.07 -0.11 -0.04 6.85 6.62 1tkvA2 THR 88 H -0.02 0.31 -0.69 -0.55 8.28 7.33 1tkvA2 THR 88 HA 0.05 -0.02 0.47 -0.75 4.39 4.14 1tkvA2 THR 88 HB 0.12 0.02 0.02 -0.04 4.32 4.44 1tkvA2 THR 88 HG23 0.09 0.05 -0.07 -0.04 1.22 1.25 1tkvA2 ASN 89 H 0.01 0.32 -0.00 -0.55 8.53 8.32 1tkvA2 ASN 89 HA -0.01 0.13 0.91 -0.75 4.76 5.05 1tkvA2 ASN 89 HB2 -0.02 0.06 0.14 -0.04 2.88 3.02 1tkvA2 ASN 89 HB3 -0.02 -0.12 0.06 -0.04 2.79 2.67 1tkvA2 ASN 89 HD21 -0.03 -0.06 0.09 -0.04 7.03 6.99 1tkvA2 ASN 89 HD22 -0.07 0.06 -0.02 -0.04 7.74 7.67 1tkvA2 LYS 90 H 0.00 0.31 0.05 -0.55 8.42 8.23 1tkvA2 LYS 90 HA 0.01 0.20 0.44 -0.75 4.32 4.22 1tkvA2 LYS 90 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 1tkvA2 LYS 90 HB3 0.02 -0.00 0.03 -0.04 1.79 1.79 1tkvA2 LYS 90 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 1tkvA2 LYS 90 HG3 0.03 0.01 -0.21 -0.04 1.46 1.25 1tkvA2 LYS 90 HD2 0.04 0.01 -0.10 -0.04 1.69 1.60 1tkvA2 LYS 90 HD3 0.02 -0.00 -0.34 -0.04 1.68 1.31 1tkvA2 LYS 90 HE2 0.01 -0.05 0.05 -0.04 2.99 2.96 1tkvA2 LYS 90 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92