============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 7 1.000 -12.914 -9.147 14.397 -99.200 -91.000 PHE 10 1.000 -18.703 -11.816 17.089 -99.200 -91.000 PHE 35 1.000 -19.259 -27.392 21.943 -99.200 -91.000 HIS 40 0.900 -19.443 -19.846 31.345 -99.200 -91.000 PHE 58 1.000 -17.738 -36.541 33.404 -99.200 -91.000 TYR 61 0.840 -19.989 -25.301 30.792 -99.200 -91.000 HIS 65 0.900 -7.563 -17.034 30.729 -99.200 -91.000 PHE 67 1.000 -7.149 -12.662 29.344 -99.200 -91.000 PHE 68 1.000 -6.978 -16.965 24.913 -99.200 -91.000 PHE 71 1.000 -18.738 -24.928 25.153 -99.200 -91.000 TYR 81 0.840 -26.596 -42.320 23.658 -99.200 -91.000 PHE 105 1.000 -43.158 -14.072 24.775 -99.200 -91.000 TRP 109 1.040 -47.070 -9.937 21.517 -99.200 -91.000 TRP6 109 1.020 -46.294 -8.619 23.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9tK1 MET 1 HA -0.02 0.04 0.19 -0.75 4.52 3.97 1r9tK1 MET 1 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 1r9tK1 MET 1 HB3 -0.02 -0.03 -0.00 -0.04 2.03 1.94 1r9tK1 MET 1 HG2 -0.02 0.06 -1.77 -0.04 2.63 0.86 1r9tK1 MET 1 HG3 -0.02 0.01 -0.04 -0.04 2.56 2.48 1r9tK1 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 1r9tK1 ASN 2 H -0.04 0.18 0.15 -0.55 8.53 8.28 1r9tK1 ASN 2 HA -0.04 0.46 0.38 -0.75 4.76 4.81 1r9tK1 ASN 2 HB2 -0.05 -0.03 0.19 -0.04 2.88 2.95 1r9tK1 ASN 2 HB3 -0.06 -0.01 0.16 -0.04 2.79 2.84 1r9tK1 ASN 2 HD21 -0.02 -0.03 0.07 -0.04 7.03 7.01 1r9tK1 ASN 2 HD22 -0.03 -0.03 0.11 -0.04 7.74 7.75 1r9tK1 ALA 3 H -0.06 0.06 0.14 -0.55 8.40 7.99 1r9tK1 ALA 3 HA -0.10 0.04 0.34 -0.75 4.34 3.87 1r9tK1 ALA 3 HB3 -0.06 0.01 -0.05 -0.04 1.41 1.28 1r9tK1 PRO 4 HA -0.12 0.04 0.66 -0.51 4.44 4.51 1r9tK1 PRO 4 HB2 -0.11 -0.01 -0.01 -0.04 2.28 2.11 1r9tK1 PRO 4 HB3 -0.08 0.10 -0.11 -0.04 2.02 1.89 1r9tK1 PRO 4 HG2 -0.08 0.08 0.06 -0.04 2.03 2.04 1r9tK1 PRO 4 HG3 -0.09 0.11 0.04 -0.04 2.03 2.05 1r9tK1 PRO 4 HD2 -0.10 0.11 0.25 -0.04 3.68 3.90 1r9tK1 PRO 4 HD3 -0.12 0.09 0.26 -0.04 3.65 3.84 1r9tK1 ASP 5 H -0.30 0.06 0.14 -0.55 8.40 7.75 1r9tK1 ASP 5 HA -0.18 0.11 -0.26 -0.75 4.63 3.55 1r9tK1 ASP 5 HB2 -1.42 -0.06 0.01 -0.04 2.71 1.20 1r9tK1 ASP 5 HB3 -0.35 -0.06 0.03 -0.04 2.70 2.28 1r9tK1 ARG 6 H -0.05 0.11 0.08 -0.55 8.46 8.06 1r9tK1 ARG 6 HA -0.13 0.47 0.30 -0.75 4.34 4.23 1r9tK1 ARG 6 HB2 0.10 -0.11 0.23 -0.04 1.90 2.08 1r9tK1 ARG 6 HB3 0.08 0.00 0.06 -0.04 1.80 1.90 1r9tK1 ARG 6 HG2 -0.03 0.08 -0.02 -0.04 1.67 1.66 1r9tK1 ARG 6 HG3 0.03 -0.02 0.09 -0.04 1.67 1.72 1r9tK1 ARG 6 HD2 0.07 -0.03 0.03 -0.04 3.22 3.24 1r9tK1 ARG 6 HD3 0.01 0.07 0.04 -0.04 3.22 3.30 1r9tK1 PHE 7 H 0.24 0.09 -0.02 -0.55 8.34 8.10 1r9tK1 PHE 7 HA -0.15 0.01 0.41 -0.75 4.62 4.14 1r9tK1 PHE 7 HB2 -0.13 0.00 -0.00 -0.04 3.15 2.98 1r9tK1 PHE 7 HB3 0.30 0.02 0.10 -0.04 3.06 3.44 1r9tK1 PHE 7 HD2 -0.04 0.01 -0.22 -0.04 7.28 6.99 1r9tK1 PHE 7 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.31 1r9tK1 PHE 7 HZ -0.01 0.04 -0.02 -0.04 7.32 7.28 1r9tK1 GLU 8 H -1.06 0.02 -0.44 -0.55 8.60 6.57 1r9tK1 GLU 8 HA -0.15 0.00 0.57 -0.75 4.29 3.96 1r9tK1 GLU 8 HB2 -0.17 0.09 -0.18 -0.04 2.09 1.78 1r9tK1 GLU 8 HB3 -0.15 -0.06 0.15 -0.04 1.99 1.89 1r9tK1 GLU 8 HG2 -0.64 -0.11 0.06 -0.04 2.34 1.61 1r9tK1 GLU 8 HG3 -0.30 0.12 -0.08 -0.04 2.34 2.05 1r9tK1 LEU 9 H -0.27 0.69 -0.28 -0.55 8.37 7.96 1r9tK1 LEU 9 HA -0.06 0.05 0.74 -0.75 4.35 4.32 1r9tK1 LEU 9 HB2 0.06 -0.06 -0.07 -0.04 1.64 1.54 1r9tK1 LEU 9 HB3 0.11 -0.06 -0.05 -0.04 1.64 1.60 1r9tK1 LEU 9 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 1r9tK1 LEU 9 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1r9tK1 LEU 9 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1r9tK1 PHE 10 H -1.44 0.68 0.16 -0.55 8.34 7.19 1r9tK1 PHE 10 HA 0.05 0.36 1.04 -0.75 4.62 5.31 1r9tK1 PHE 10 HB2 0.04 -0.02 0.17 -0.04 3.15 3.30 1r9tK1 PHE 10 HB3 0.04 0.01 -0.07 -0.04 3.06 3.00 1r9tK1 PHE 10 HD2 0.05 -0.01 -0.19 -0.04 7.28 7.09 1r9tK1 PHE 10 HE2 0.08 -0.04 -0.04 -0.04 7.38 7.33 1r9tK1 PHE 10 HZ 0.25 -0.17 0.12 -0.04 7.32 7.47 1r9tK1 LEU 11 H -0.44 0.20 0.08 -0.55 8.37 7.67 1r9tK1 LEU 11 HA 0.05 0.18 0.78 -0.75 4.35 4.61 1r9tK1 LEU 11 HB2 -0.11 0.07 0.03 -0.04 1.64 1.59 1r9tK1 LEU 11 HB3 0.04 -0.00 -0.21 -0.04 1.64 1.43 1r9tK1 LEU 11 HG 0.05 0.05 -0.08 -0.04 1.64 1.61 1r9tK1 LEU 11 HD13 0.41 0.04 -0.22 -0.04 0.93 1.12 1r9tK1 LEU 11 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.67 1r9tK1 LEU 12 H 0.01 0.12 0.09 -0.55 8.37 8.04 1r9tK1 LEU 12 HA -0.03 0.03 -0.38 -0.75 4.35 3.22 1r9tK1 LEU 12 HB2 -0.02 0.05 0.15 -0.04 1.64 1.78 1r9tK1 LEU 12 HB3 -0.03 -0.05 -0.19 -0.04 1.64 1.33 1r9tK1 LEU 12 HG -0.03 0.00 -0.22 -0.04 1.64 1.36 1r9tK1 LEU 12 HD13 0.01 -0.10 0.14 -0.04 0.93 0.94 1r9tK1 LEU 12 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1r9tK1 GLY 13 H -0.02 0.14 0.20 -0.55 8.43 8.21 1r9tK1 GLY 13 HA2 0.01 0.08 0.60 -0.51 4.01 4.20 1r9tK1 GLY 13 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.81 1r9tK1 GLU 14 H -0.02 0.10 -0.01 -0.55 8.60 8.12 1r9tK1 GLU 14 HA -0.02 0.12 0.97 -0.75 4.29 4.60 1r9tK1 GLU 14 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.06 1r9tK1 GLU 14 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 1r9tK1 GLU 14 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1r9tK1 GLU 14 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.20 1r9tK1 GLY 15 H -0.02 0.28 0.21 -0.55 8.43 8.35 1r9tK1 GLY 15 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.80 1r9tK1 GLY 15 HA3 -0.02 -0.01 0.28 -0.51 4.01 3.75 1r9tK1 GLU 16 H -0.04 0.42 0.17 -0.55 8.60 8.61 1r9tK1 GLU 16 HA -0.05 0.07 0.17 -0.75 4.29 3.73 1r9tK1 GLU 16 HB2 -0.04 -0.10 -0.69 -0.04 2.09 1.22 1r9tK1 GLU 16 HB3 -0.04 -0.00 -0.51 -0.04 1.99 1.39 1r9tK1 GLU 16 HG2 -0.05 0.03 -0.16 -0.04 2.34 2.12 1r9tK1 GLU 16 HG3 -0.04 0.14 -0.35 -0.04 2.34 2.05 1r9tK1 SER 17 H -0.06 0.24 0.01 -0.55 8.46 8.10 1r9tK1 SER 17 HA -0.05 0.15 0.11 -0.75 4.49 3.95 1r9tK1 SER 17 HB2 -0.07 0.26 -0.31 -0.04 3.95 3.79 1r9tK1 SER 17 HB3 -0.05 0.05 -0.23 -0.04 3.93 3.65 1r9tK1 LYS 18 H -0.07 0.14 0.13 -0.55 8.42 8.06 1r9tK1 LYS 18 HA -0.13 -0.03 -0.10 -0.75 4.32 3.30 1r9tK1 LYS 18 HB2 -0.08 -0.00 0.19 -0.04 1.87 1.94 1r9tK1 LYS 18 HB3 -0.15 0.01 0.01 -0.04 1.79 1.62 1r9tK1 LYS 18 HG2 -0.12 -0.13 0.10 -0.04 1.46 1.27 1r9tK1 LYS 18 HG3 -0.05 0.02 0.00 -0.04 1.46 1.39 1r9tK1 LYS 18 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.55 1r9tK1 LYS 18 HD3 -0.06 -0.05 -0.03 -0.04 1.68 1.50 1r9tK1 LYS 18 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 1r9tK1 LYS 18 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 1r9tK1 LEU 19 H -0.16 0.07 0.08 -0.55 8.37 7.82 1r9tK1 LEU 19 HA -0.38 0.53 1.56 -0.75 4.35 5.31 1r9tK1 LEU 19 HB2 -0.19 -0.07 -0.01 -0.04 1.64 1.34 1r9tK1 LEU 19 HB3 -0.33 0.09 0.15 -0.04 1.64 1.51 1r9tK1 LEU 19 HG -0.29 -0.14 -0.10 -0.04 1.64 1.06 1r9tK1 LEU 19 HD13 -0.23 -0.00 -0.01 -0.04 0.93 0.65 1r9tK1 LEU 19 HD23 -1.18 0.07 -0.11 -0.04 0.89 -0.37 1r9tK1 LYS 20 H -0.20 0.52 0.14 -0.55 8.42 8.33 1r9tK1 LYS 20 HA -0.07 0.07 0.49 -0.75 4.32 4.05 1r9tK1 LYS 20 HB2 -0.07 0.06 -0.01 -0.04 1.87 1.82 1r9tK1 LYS 20 HB3 -0.07 -0.04 0.07 -0.04 1.79 1.71 1r9tK1 LYS 20 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.29 1r9tK1 LYS 20 HG3 -0.03 0.00 0.00 -0.04 1.46 1.40 1r9tK1 LYS 20 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 1r9tK1 LYS 20 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1r9tK1 LYS 20 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 1r9tK1 LYS 20 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 1r9tK1 ILE 21 H -0.04 0.20 0.07 -0.55 8.25 7.93 1r9tK1 ILE 21 HA -0.02 0.24 0.89 -0.75 4.18 4.54 1r9tK1 ILE 21 HB -0.03 -0.00 0.07 -0.04 1.89 1.89 1r9tK1 ILE 21 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.40 1r9tK1 ILE 21 HG13 -0.05 0.13 -0.03 -0.04 1.21 1.22 1r9tK1 ILE 21 HG23 0.00 -0.01 -0.30 -0.04 0.93 0.58 1r9tK1 ILE 21 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.75 1r9tK1 ASP 22 H 0.02 0.47 0.07 -0.55 8.40 8.41 1r9tK1 ASP 22 HA 0.01 0.35 1.35 -0.75 4.63 5.58 1r9tK1 ASP 22 HB2 0.02 -0.01 -0.19 -0.04 2.71 2.49 1r9tK1 ASP 22 HB3 0.01 0.08 0.20 -0.04 2.70 2.95 1r9tK1 PRO 23 HA 0.03 0.11 0.35 -0.51 4.44 4.42 1r9tK1 PRO 23 HB2 0.02 0.10 0.02 -0.04 2.28 2.37 1r9tK1 PRO 23 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.97 1r9tK1 PRO 23 HG2 0.01 0.06 0.16 -0.04 2.03 2.22 1r9tK1 PRO 23 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1r9tK1 PRO 23 HD2 0.02 0.10 0.10 -0.04 3.68 3.85 1r9tK1 PRO 23 HD3 0.01 0.11 0.21 -0.04 3.65 3.94 1r9tK1 ASP 24 H 0.04 0.37 0.63 -0.55 8.40 8.89 1r9tK1 ASP 24 HA 0.03 -0.02 0.37 -0.75 4.63 4.26 1r9tK1 ASP 24 HB2 0.06 -0.04 -0.12 -0.04 2.71 2.57 1r9tK1 ASP 24 HB3 0.04 0.04 -0.19 -0.04 2.70 2.55 1r9tK1 THR 25 H 0.02 0.08 0.16 -0.55 8.28 7.99 1r9tK1 THR 25 HA 0.01 0.16 -0.01 -0.75 4.39 3.80 1r9tK1 THR 25 HB 0.01 0.06 0.00 -0.04 4.32 4.35 1r9tK1 THR 25 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1r9tK1 LYS 26 H 0.01 -0.06 0.09 -0.55 8.42 7.90 1r9tK1 LYS 26 HA -0.00 0.05 0.42 -0.75 4.32 4.04 1r9tK1 LYS 26 HB2 -0.00 -0.11 0.02 -0.04 1.87 1.73 1r9tK1 LYS 26 HB3 -0.02 0.05 -0.07 -0.04 1.79 1.71 1r9tK1 LYS 26 HG2 0.00 -0.08 0.08 -0.04 1.46 1.43 1r9tK1 LYS 26 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1r9tK1 LYS 26 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 1r9tK1 LYS 26 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1r9tK1 LYS 26 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1r9tK1 LYS 26 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 1r9tK1 ALA 27 H 0.00 0.04 -0.47 -0.55 8.40 7.42 1r9tK1 ALA 27 HA -0.02 0.10 0.41 -0.75 4.34 4.07 1r9tK1 ALA 27 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 1r9tK1 PRO 28 HA 0.01 0.17 0.22 -0.51 4.44 4.33 1r9tK1 PRO 28 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 1r9tK1 PRO 28 HB3 0.01 0.11 0.20 -0.04 2.02 2.30 1r9tK1 PRO 28 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 1r9tK1 PRO 28 HG3 -0.00 0.11 -0.20 -0.04 2.03 1.90 1r9tK1 PRO 28 HD2 0.00 0.08 0.18 -0.04 3.68 3.91 1r9tK1 PRO 28 HD3 -0.01 0.07 0.04 -0.04 3.65 3.71 1r9tK1 ASN 29 H 0.02 0.13 0.15 -0.55 8.53 8.29 1r9tK1 ASN 29 HA 0.03 -0.05 0.41 -0.75 4.76 4.39 1r9tK1 ASN 29 HB2 0.03 -0.16 -0.02 -0.04 2.88 2.70 1r9tK1 ASN 29 HB3 0.03 0.35 0.26 -0.04 2.79 3.38 1r9tK1 ASN 29 HD21 0.09 0.04 0.01 -0.04 7.03 7.13 1r9tK1 ASN 29 HD22 0.05 -0.23 0.02 -0.04 7.74 7.55 1r9tK1 ALA 30 H 0.03 0.04 -0.42 -0.55 8.40 7.51 1r9tK1 ALA 30 HA 0.04 0.31 0.94 -0.75 4.34 4.88 1r9tK1 ALA 30 HB3 0.06 -0.03 -0.11 -0.04 1.41 1.30 1r9tK1 VAL 31 H 0.06 0.67 0.41 -0.55 8.24 8.83 1r9tK1 VAL 31 HA 0.04 0.28 0.67 -0.75 4.13 4.38 1r9tK1 VAL 31 HB 0.04 0.18 0.26 -0.04 2.12 2.56 1r9tK1 VAL 31 HG13 0.05 -0.08 -0.19 -0.04 0.97 0.70 1r9tK1 VAL 31 HG23 0.03 -0.02 -0.23 -0.04 0.95 0.69 1r9tK1 VAL 32 H 0.05 0.72 0.29 -0.55 8.24 8.75 1r9tK1 VAL 32 HA 0.09 0.18 1.00 -0.75 4.13 4.65 1r9tK1 VAL 32 HB 0.07 -0.07 -0.11 -0.04 2.12 1.97 1r9tK1 VAL 32 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.84 1r9tK1 VAL 32 HG23 0.11 0.17 -0.00 -0.04 0.95 1.19 1r9tK1 ILE 33 H 0.12 0.39 0.27 -0.55 8.25 8.48 1r9tK1 ILE 33 HA 0.01 0.08 0.70 -0.75 4.18 4.21 1r9tK1 ILE 33 HB 0.35 -0.09 0.29 -0.04 1.89 2.40 1r9tK1 ILE 33 HG12 0.05 -0.05 0.03 -0.04 1.49 1.49 1r9tK1 ILE 33 HG13 0.11 -0.04 0.11 -0.04 1.21 1.34 1r9tK1 ILE 33 HG23 -0.17 0.10 0.07 -0.04 0.93 0.90 1r9tK1 ILE 33 HD13 0.17 -0.02 -0.05 -0.04 0.88 0.95 1r9tK1 THR 34 H -0.02 0.35 0.42 -0.55 8.28 8.48 1r9tK1 THR 34 HA 0.10 0.07 0.80 -0.75 4.39 4.61 1r9tK1 THR 34 HB -0.03 -0.04 0.16 -0.04 4.32 4.37 1r9tK1 THR 34 HG23 -0.08 -0.04 -0.22 -0.04 1.22 0.85 1r9tK1 PHE 35 H -0.04 0.19 0.25 -0.55 8.34 8.18 1r9tK1 PHE 35 HA -0.30 0.21 0.80 -0.75 4.62 4.58 1r9tK1 PHE 35 HB2 -1.71 -0.02 -0.04 -0.04 3.15 1.33 1r9tK1 PHE 35 HB3 -0.83 -0.01 -0.09 -0.04 3.06 2.09 1r9tK1 PHE 35 HD2 -0.43 -0.01 -0.32 -0.04 7.28 6.48 1r9tK1 PHE 35 HE2 -0.05 -0.00 -0.06 -0.04 7.38 7.22 1r9tK1 PHE 35 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 1r9tK1 GLU 36 H -0.19 0.49 0.22 -0.55 8.60 8.57 1r9tK1 GLU 36 HA -0.03 0.48 1.84 -0.75 4.29 5.83 1r9tK1 GLU 36 HB2 -0.08 0.01 -0.00 -0.04 2.09 1.97 1r9tK1 GLU 36 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.94 1r9tK1 GLU 36 HG2 -0.05 0.07 -0.21 -0.04 2.34 2.12 1r9tK1 GLU 36 HG3 -0.08 0.05 -0.18 -0.04 2.34 2.09 1r9tK1 LYS 37 H 0.00 0.11 0.24 -0.55 8.42 8.22 1r9tK1 LYS 37 HA 0.04 0.23 0.56 -0.75 4.32 4.40 1r9tK1 LYS 37 HB2 0.02 -0.02 -0.08 -0.04 1.87 1.75 1r9tK1 LYS 37 HB3 -0.03 0.28 -0.19 -0.04 1.79 1.81 1r9tK1 LYS 37 HG2 -0.02 -0.26 -0.17 -0.04 1.46 0.96 1r9tK1 LYS 37 HG3 -0.03 -0.09 -0.47 -0.04 1.46 0.83 1r9tK1 LYS 37 HD2 -0.08 0.03 -0.24 -0.04 1.69 1.36 1r9tK1 LYS 37 HD3 -0.05 0.15 0.02 -0.04 1.68 1.77 1r9tK1 LYS 37 HE2 -0.05 -0.06 -0.04 -0.04 2.99 2.80 1r9tK1 LYS 37 HE3 -0.05 -0.18 -0.05 -0.04 2.99 2.67 1r9tK1 GLU 38 H 0.09 0.17 -0.52 -0.55 8.60 7.79 1r9tK1 GLU 38 HA 0.14 0.16 -0.12 -0.75 4.29 3.72 1r9tK1 GLU 38 HB2 0.22 -0.09 -0.03 -0.04 2.09 2.15 1r9tK1 GLU 38 HB3 0.20 -0.20 0.16 -0.04 1.99 2.10 1r9tK1 GLU 38 HG2 0.08 0.58 -0.55 -0.04 2.34 2.41 1r9tK1 GLU 38 HG3 0.10 -0.11 -0.14 -0.04 2.34 2.15 1r9tK1 ASP 39 H 0.21 0.14 0.06 -0.55 8.40 8.26 1r9tK1 ASP 39 HA 0.11 0.30 0.87 -0.75 4.63 5.16 1r9tK1 ASP 39 HB2 -0.10 0.04 0.09 -0.04 2.71 2.70 1r9tK1 ASP 39 HB3 0.06 0.17 -0.87 -0.04 2.70 2.01 1r9tK1 HIS 40 H -0.30 0.26 0.14 -0.55 8.41 7.97 1r9tK1 HIS 40 HA -0.53 -0.04 -0.11 -0.75 4.63 3.19 1r9tK1 HIS 40 HB2 -0.05 0.01 0.11 -0.04 3.26 3.28 1r9tK1 HIS 40 HB3 -0.05 0.04 -0.10 -0.04 3.20 3.05 1r9tK1 HIS 40 HD2 -0.31 -0.09 -0.07 -0.04 6.97 6.45 1r9tK1 HIS 40 HE1 0.01 0.06 0.02 -0.04 7.75 7.79 1r9tK1 THR 41 H 0.00 0.10 -0.08 -0.55 8.28 7.76 1r9tK1 THR 41 HA 0.01 0.06 0.39 -0.75 4.39 4.10 1r9tK1 THR 41 HB 0.02 0.01 -0.23 -0.04 4.32 4.08 1r9tK1 THR 41 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1r9tK1 LEU 42 H -0.01 0.25 -0.43 -0.55 8.37 7.63 1r9tK1 LEU 42 HA -0.00 0.15 0.91 -0.75 4.35 4.65 1r9tK1 LEU 42 HB2 0.09 -0.04 0.01 -0.04 1.64 1.67 1r9tK1 LEU 42 HB3 0.19 -0.10 0.00 -0.04 1.64 1.70 1r9tK1 LEU 42 HG 0.11 -0.01 -0.06 -0.04 1.64 1.64 1r9tK1 LEU 42 HD13 0.10 0.02 -0.04 -0.04 0.93 0.96 1r9tK1 LEU 42 HD23 0.27 -0.01 -0.07 -0.04 0.89 1.04 1r9tK1 GLY 43 H -0.22 0.21 0.05 -0.55 8.43 7.92 1r9tK1 GLY 43 HA2 -0.98 0.03 0.33 -0.51 4.01 2.88 1r9tK1 GLY 43 HA3 -2.16 -0.00 0.09 -0.51 4.01 1.43 1r9tK1 ASN 44 H -0.45 0.21 -0.17 -0.55 8.53 7.57 1r9tK1 ASN 44 HA 0.28 0.00 0.27 -0.75 4.76 4.57 1r9tK1 ASN 44 HB2 0.15 -0.09 0.00 -0.04 2.88 2.91 1r9tK1 ASN 44 HB3 0.01 0.12 -0.09 -0.04 2.79 2.80 1r9tK1 ASN 44 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1r9tK1 ASN 44 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 1r9tK1 LEU 45 H -0.05 0.25 -0.30 -0.55 8.37 7.72 1r9tK1 LEU 45 HA -0.00 0.08 0.71 -0.75 4.35 4.38 1r9tK1 LEU 45 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 1r9tK1 LEU 45 HB3 0.00 -0.06 0.12 -0.04 1.64 1.66 1r9tK1 LEU 45 HG 0.01 -0.05 -0.19 -0.04 1.64 1.38 1r9tK1 LEU 45 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1r9tK1 LEU 45 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1r9tK1 ILE 46 H -0.01 0.36 0.08 -0.55 8.25 8.13 1r9tK1 ILE 46 HA 0.01 0.02 0.77 -0.75 4.18 4.22 1r9tK1 ILE 46 HB -0.04 0.19 0.11 -0.04 1.89 2.11 1r9tK1 ILE 46 HG12 0.07 -0.03 0.00 -0.04 1.49 1.49 1r9tK1 ILE 46 HG13 0.04 -0.02 0.09 -0.04 1.21 1.28 1r9tK1 ILE 46 HG23 0.00 -0.01 -0.41 -0.04 0.93 0.47 1r9tK1 ILE 46 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 1r9tK1 ARG 47 H 0.00 0.65 -0.26 -0.55 8.46 8.31 1r9tK1 ARG 47 HA -0.02 0.03 -0.23 -0.75 4.34 3.36 1r9tK1 ARG 47 HB2 0.10 -0.07 -0.09 -0.04 1.90 1.80 1r9tK1 ARG 47 HB3 0.00 0.02 -0.05 -0.04 1.80 1.73 1r9tK1 ARG 47 HG2 -0.11 0.07 -0.18 -0.04 1.67 1.40 1r9tK1 ARG 47 HG3 -0.12 -0.23 -0.22 -0.04 1.67 1.06 1r9tK1 ARG 47 HD2 -0.18 0.25 0.05 -0.04 3.22 3.30 1r9tK1 ARG 47 HD3 -0.26 -0.21 0.14 -0.04 3.22 2.85 1r9tK1 ALA 48 H -0.01 0.40 -0.23 -0.55 8.40 8.02 1r9tK1 ALA 48 HA -0.04 0.05 0.20 -0.75 4.34 3.80 1r9tK1 ALA 48 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1r9tK1 GLU 49 H -0.01 0.37 -0.57 -0.55 8.60 7.84 1r9tK1 GLU 49 HA -0.00 0.04 0.34 -0.75 4.29 3.91 1r9tK1 GLU 49 HB2 0.01 0.05 0.15 -0.04 2.09 2.25 1r9tK1 GLU 49 HB3 0.01 -0.06 -0.07 -0.04 1.99 1.84 1r9tK1 GLU 49 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.23 1r9tK1 GLU 49 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 1r9tK1 LEU 50 H -0.00 0.44 0.07 -0.55 8.37 8.33 1r9tK1 LEU 50 HA -0.01 0.00 0.66 -0.75 4.35 4.24 1r9tK1 LEU 50 HB2 -0.03 0.27 -0.03 -0.04 1.64 1.81 1r9tK1 LEU 50 HB3 -0.06 0.04 -0.20 -0.04 1.64 1.38 1r9tK1 LEU 50 HG -0.02 0.03 0.06 -0.04 1.64 1.66 1r9tK1 LEU 50 HD13 -0.01 0.04 -0.11 -0.04 0.93 0.81 1r9tK1 LEU 50 HD23 -0.07 -0.03 -0.06 -0.04 0.89 0.68 1r9tK1 LEU 51 H -0.02 0.35 -0.27 -0.55 8.37 7.88 1r9tK1 LEU 51 HA -0.03 0.13 0.77 -0.75 4.35 4.47 1r9tK1 LEU 51 HB2 -0.04 0.11 -0.15 -0.04 1.64 1.52 1r9tK1 LEU 51 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.61 1r9tK1 LEU 51 HG -0.04 0.01 0.03 -0.04 1.64 1.60 1r9tK1 LEU 51 HD13 -0.15 -0.02 -0.06 -0.04 0.93 0.66 1r9tK1 LEU 51 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.76 1r9tK1 ASN 52 H -0.00 0.41 0.37 -0.55 8.53 8.77 1r9tK1 ASN 52 HA 0.00 0.17 0.94 -0.75 4.76 5.12 1r9tK1 ASN 52 HB2 0.01 0.05 0.27 -0.04 2.88 3.16 1r9tK1 ASN 52 HB3 0.01 -0.08 0.08 -0.04 2.79 2.76 1r9tK1 ASN 52 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.95 1r9tK1 ASN 52 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1r9tK1 ASP 53 H 0.01 0.14 -0.13 -0.55 8.40 7.88 1r9tK1 ASP 53 HA 0.05 0.03 0.32 -0.75 4.63 4.27 1r9tK1 ASP 53 HB2 0.07 0.01 0.03 -0.04 2.71 2.78 1r9tK1 ASP 53 HB3 0.03 0.11 0.06 -0.04 2.70 2.85 1r9tK1 ARG 54 H 0.05 0.11 0.10 -0.55 8.46 8.17 1r9tK1 ARG 54 HA 0.03 0.44 0.07 -0.75 4.34 4.13 1r9tK1 ARG 54 HB2 0.03 -0.06 0.19 -0.04 1.90 2.03 1r9tK1 ARG 54 HB3 0.03 0.07 0.04 -0.04 1.80 1.90 1r9tK1 ARG 54 HG2 0.02 0.02 -0.00 -0.04 1.67 1.66 1r9tK1 ARG 54 HG3 0.02 0.10 0.01 -0.04 1.67 1.77 1r9tK1 ARG 54 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1r9tK1 ARG 54 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1r9tK1 LYS 55 H 0.10 0.19 -0.51 -0.55 8.42 7.65 1r9tK1 LYS 55 HA 0.09 0.23 0.84 -0.75 4.32 4.72 1r9tK1 LYS 55 HB2 0.39 -0.07 -0.00 -0.04 1.87 2.15 1r9tK1 LYS 55 HB3 0.22 -0.02 0.12 -0.04 1.79 2.07 1r9tK1 LYS 55 HG2 0.08 0.06 -0.35 -0.04 1.46 1.21 1r9tK1 LYS 55 HG3 0.08 -0.05 -0.12 -0.04 1.46 1.32 1r9tK1 LYS 55 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 1r9tK1 LYS 55 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1r9tK1 LYS 55 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1r9tK1 LYS 55 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1r9tK1 VAL 56 H 0.02 0.31 -0.16 -0.55 8.24 7.86 1r9tK1 VAL 56 HA -0.08 0.05 0.89 -0.75 4.13 4.23 1r9tK1 VAL 56 HB -0.02 0.07 -0.08 -0.04 2.12 2.06 1r9tK1 VAL 56 HG13 -0.09 0.08 -0.01 -0.04 0.97 0.91 1r9tK1 VAL 56 HG23 -0.02 0.01 0.06 -0.04 0.95 0.95 1r9tK1 LEU 57 H 0.02 0.25 0.31 -0.55 8.37 8.40 1r9tK1 LEU 57 HA 0.05 0.03 0.38 -0.75 4.35 4.06 1r9tK1 LEU 57 HB2 0.12 0.05 0.06 -0.04 1.64 1.82 1r9tK1 LEU 57 HB3 0.07 -0.03 0.02 -0.04 1.64 1.66 1r9tK1 LEU 57 HG 0.03 -0.04 -0.12 -0.04 1.64 1.48 1r9tK1 LEU 57 HD13 0.03 0.00 -0.25 -0.04 0.93 0.66 1r9tK1 LEU 57 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.76 1r9tK1 PHE 58 H 0.12 0.45 0.18 -0.55 8.34 8.54 1r9tK1 PHE 58 HA -0.02 0.12 0.67 -0.75 4.62 4.64 1r9tK1 PHE 58 HB2 -0.01 0.00 -0.12 -0.04 3.15 2.98 1r9tK1 PHE 58 HB3 -0.01 -0.08 0.14 -0.04 3.06 3.07 1r9tK1 PHE 58 HD2 -0.01 -0.04 -0.11 -0.04 7.28 7.08 1r9tK1 PHE 58 HE2 -0.01 -0.03 -0.15 -0.04 7.38 7.15 1r9tK1 PHE 58 HZ -0.01 -0.03 -0.16 -0.04 7.32 7.08 1r9tK1 ALA 59 H -0.49 0.29 0.24 -0.55 8.40 7.89 1r9tK1 ALA 59 HA -0.77 0.47 0.63 -0.75 4.34 3.92 1r9tK1 ALA 59 HB3 -0.20 0.01 -0.03 -0.04 1.41 1.15 1r9tK1 ALA 60 H -0.31 0.42 0.40 -0.55 8.40 8.36 1r9tK1 ALA 60 HA -0.22 0.13 0.71 -0.75 4.34 4.21 1r9tK1 ALA 60 HB3 -0.24 0.04 -0.24 -0.04 1.41 0.94 1r9tK1 TYR 61 H -0.30 0.28 0.22 -0.55 8.29 7.94 1r9tK1 TYR 61 HA -0.03 0.48 1.11 -0.75 4.56 5.36 1r9tK1 TYR 61 HB2 -0.15 -0.02 -0.27 -0.04 3.06 2.58 1r9tK1 TYR 61 HB3 -0.17 -0.02 -0.40 -0.04 2.98 2.35 1r9tK1 TYR 61 HD2 -0.23 0.16 -0.72 -0.04 7.15 6.32 1r9tK1 TYR 61 HE2 -0.31 -0.02 -0.16 -0.04 6.85 6.32 1r9tK1 LYS 62 H 0.31 0.30 0.21 -0.55 8.42 8.69 1r9tK1 LYS 62 HA 0.22 0.13 0.62 -0.75 4.32 4.53 1r9tK1 LYS 62 HB2 0.09 0.06 -0.27 -0.04 1.87 1.71 1r9tK1 LYS 62 HB3 0.03 0.12 -0.11 -0.04 1.79 1.78 1r9tK1 LYS 62 HG2 0.13 0.09 0.06 -0.04 1.46 1.70 1r9tK1 LYS 62 HG3 0.13 -0.12 -0.05 -0.04 1.46 1.39 1r9tK1 LYS 62 HD2 0.05 0.04 -0.11 -0.04 1.69 1.63 1r9tK1 LYS 62 HD3 0.08 0.03 -0.09 -0.04 1.68 1.67 1r9tK1 LYS 62 HE2 0.09 -0.06 -0.05 -0.04 2.99 2.92 1r9tK1 LYS 62 HE3 0.06 0.04 -0.06 -0.04 2.99 2.98 1r9tK1 VAL 63 H 0.18 0.30 -0.01 -0.55 8.24 8.16 1r9tK1 VAL 63 HA 0.19 0.05 0.88 -0.75 4.13 4.50 1r9tK1 VAL 63 HB 0.13 0.20 0.10 -0.04 2.12 2.51 1r9tK1 VAL 63 HG13 0.22 -0.02 -0.04 -0.04 0.97 1.09 1r9tK1 VAL 63 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.93 1r9tK1 GLU 64 H 0.16 0.18 -0.05 -0.55 8.60 8.35 1r9tK1 GLU 64 HA 0.08 0.10 0.55 -0.75 4.29 4.26 1r9tK1 GLU 64 HB2 0.15 -0.02 0.08 -0.04 2.09 2.26 1r9tK1 GLU 64 HB3 0.15 0.02 0.02 -0.04 1.99 2.15 1r9tK1 GLU 64 HG2 0.09 0.03 -0.00 -0.04 2.34 2.42 1r9tK1 GLU 64 HG3 0.09 -0.00 0.01 -0.04 2.34 2.39 1r9tK1 HIS 65 H 0.19 0.21 -0.11 -0.55 8.41 8.15 1r9tK1 HIS 65 HA -0.10 0.26 0.82 -0.75 4.63 4.85 1r9tK1 HIS 65 HB2 -0.05 0.07 -0.15 -0.04 3.26 3.09 1r9tK1 HIS 65 HB3 -0.03 -0.07 0.00 -0.04 3.20 3.06 1r9tK1 HIS 65 HD2 -0.16 0.02 -0.00 -0.04 6.97 6.78 1r9tK1 HIS 65 HE1 -1.55 0.04 0.05 -0.04 7.75 6.25 1r9tK1 PRO 66 HA 0.03 0.25 0.64 -0.51 4.44 4.86 1r9tK1 PRO 66 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.23 1r9tK1 PRO 66 HB3 -0.06 0.01 0.12 -0.04 2.02 2.05 1r9tK1 PRO 66 HG2 -0.38 0.01 0.11 -0.04 2.03 1.72 1r9tK1 PRO 66 HG3 -0.25 0.06 0.09 -0.04 2.03 1.89 1r9tK1 PRO 66 HD2 -1.59 0.08 0.24 -0.04 3.68 2.37 1r9tK1 PRO 66 HD3 -0.37 0.23 0.15 -0.04 3.65 3.61 1r9tK1 PHE 67 H -0.05 0.08 -0.10 -0.55 8.34 7.71 1r9tK1 PHE 67 HA -0.11 0.06 0.35 -0.75 4.62 4.17 1r9tK1 PHE 67 HB2 -1.47 -0.06 -0.13 -0.04 3.15 1.45 1r9tK1 PHE 67 HB3 -0.43 0.04 -0.06 -0.04 3.06 2.57 1r9tK1 PHE 67 HD2 -0.41 0.02 -0.02 -0.04 7.28 6.83 1r9tK1 PHE 67 HE2 -0.10 0.01 -0.01 -0.04 7.38 7.24 1r9tK1 PHE 67 HZ -0.02 0.00 -0.00 -0.04 7.32 7.26 1r9tK1 PHE 68 H -0.18 0.05 -0.42 -0.55 8.34 7.23 1r9tK1 PHE 68 HA 0.07 0.29 0.72 -0.75 4.62 4.94 1r9tK1 PHE 68 HB2 0.08 -0.01 0.02 -0.04 3.15 3.21 1r9tK1 PHE 68 HB3 0.04 -0.05 0.10 -0.04 3.06 3.11 1r9tK1 PHE 68 HD2 0.05 0.15 -0.13 -0.04 7.28 7.31 1r9tK1 PHE 68 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.27 1r9tK1 PHE 68 HZ -0.00 0.02 -0.06 -0.04 7.32 7.24 1r9tK1 ALA 69 H 0.21 0.12 0.09 -0.55 8.40 8.27 1r9tK1 ALA 69 HA 0.11 0.11 0.45 -0.75 4.34 4.26 1r9tK1 ALA 69 HB3 0.06 0.01 0.29 -0.04 1.41 1.73 1r9tK1 ARG 70 H 0.18 0.41 0.21 -0.55 8.46 8.71 1r9tK1 ARG 70 HA 0.09 0.36 0.90 -0.75 4.34 4.94 1r9tK1 ARG 70 HB2 0.05 0.04 0.03 -0.04 1.90 1.98 1r9tK1 ARG 70 HB3 0.12 -0.12 -0.41 -0.04 1.80 1.34 1r9tK1 ARG 70 HG2 0.21 -0.01 -0.16 -0.04 1.67 1.67 1r9tK1 ARG 70 HG3 0.17 0.07 -0.12 -0.04 1.67 1.75 1r9tK1 ARG 70 HD2 0.15 -0.02 -0.04 -0.04 3.22 3.27 1r9tK1 ARG 70 HD3 0.11 -0.02 -0.03 -0.04 3.22 3.24 1r9tK1 PHE 71 H 0.17 0.16 0.22 -0.55 8.34 8.34 1r9tK1 PHE 71 HA 0.08 0.02 0.78 -0.75 4.62 4.74 1r9tK1 PHE 71 HB2 -0.02 -0.10 0.06 -0.04 3.15 3.05 1r9tK1 PHE 71 HB3 0.04 0.16 -0.98 -0.04 3.06 2.24 1r9tK1 PHE 71 HD2 -0.06 0.08 -0.70 -0.04 7.28 6.56 1r9tK1 PHE 71 HE2 -0.46 -0.03 -0.12 -0.04 7.38 6.73 1r9tK1 PHE 71 HZ -1.07 0.08 -0.10 -0.04 7.32 6.19 1r9tK1 LYS 72 H 0.35 0.76 0.38 -0.55 8.42 9.36 1r9tK1 LYS 72 HA 0.35 0.22 0.98 -0.75 4.32 5.12 1r9tK1 LYS 72 HB2 0.18 -0.04 0.17 -0.04 1.87 2.14 1r9tK1 LYS 72 HB3 0.17 0.09 -0.05 -0.04 1.79 1.96 1r9tK1 LYS 72 HG2 0.14 0.03 0.10 -0.04 1.46 1.70 1r9tK1 LYS 72 HG3 0.18 -0.15 -0.26 -0.04 1.46 1.19 1r9tK1 LYS 72 HD2 0.11 -0.00 -0.03 -0.04 1.69 1.72 1r9tK1 LYS 72 HD3 0.10 0.05 -0.06 -0.04 1.68 1.72 1r9tK1 LYS 72 HE2 0.07 0.00 -0.02 -0.04 2.99 3.00 1r9tK1 LYS 72 HE3 0.10 -0.05 -0.03 -0.04 2.99 2.96 1r9tK1 LEU 73 H 0.36 0.41 0.21 -0.55 8.37 8.80 1r9tK1 LEU 73 HA 0.17 0.25 0.83 -0.75 4.35 4.84 1r9tK1 LEU 73 HB2 0.20 -0.07 0.02 -0.04 1.64 1.75 1r9tK1 LEU 73 HB3 0.29 0.02 0.14 -0.04 1.64 2.06 1r9tK1 LEU 73 HG 0.06 0.01 -0.16 -0.04 1.64 1.51 1r9tK1 LEU 73 HD13 0.06 0.01 -0.17 -0.04 0.93 0.78 1r9tK1 LEU 73 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.83 1r9tK1 ARG 74 H 0.02 0.58 0.40 -0.55 8.46 8.91 1r9tK1 ARG 74 HA 0.09 0.17 1.27 -0.75 4.34 5.11 1r9tK1 ARG 74 HB2 0.11 0.01 -0.11 -0.04 1.90 1.88 1r9tK1 ARG 74 HB3 0.05 -0.04 0.12 -0.04 1.80 1.89 1r9tK1 ARG 74 HG2 0.20 0.07 -0.32 -0.04 1.67 1.58 1r9tK1 ARG 74 HG3 0.13 -0.01 -0.06 -0.04 1.67 1.70 1r9tK1 ARG 74 HD2 0.15 -0.07 -0.16 -0.04 3.22 3.10 1r9tK1 ARG 74 HD3 0.25 0.00 -0.14 -0.04 3.22 3.29 1r9tK1 ILE 75 H 0.07 0.65 0.40 -0.55 8.25 8.82 1r9tK1 ILE 75 HA 0.03 0.26 1.21 -0.75 4.18 4.93 1r9tK1 ILE 75 HB -0.00 -0.15 0.05 -0.04 1.89 1.75 1r9tK1 ILE 75 HG12 -0.03 0.13 -0.40 -0.04 1.49 1.15 1r9tK1 ILE 75 HG13 0.04 -0.05 -0.13 -0.04 1.21 1.02 1r9tK1 ILE 75 HG23 -0.07 0.05 0.01 -0.04 0.93 0.89 1r9tK1 ILE 75 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.71 1r9tK1 GLN 76 H 0.11 0.59 0.40 -0.55 8.47 9.02 1r9tK1 GLN 76 HA 0.06 0.37 1.15 -0.75 4.36 5.18 1r9tK1 GLN 76 HB2 0.10 0.06 0.04 -0.04 2.15 2.30 1r9tK1 GLN 76 HB3 0.28 -0.05 0.09 -0.04 2.02 2.31 1r9tK1 GLN 76 HG2 0.11 -0.18 -0.11 -0.04 2.40 2.17 1r9tK1 GLN 76 HG3 0.05 0.14 -0.26 -0.04 2.39 2.28 1r9tK1 GLN 76 HE21 -0.06 0.01 -0.05 -0.04 6.97 6.82 1r9tK1 GLN 76 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.53 1r9tK1 THR 77 H 0.01 0.91 0.45 -0.55 8.28 9.11 1r9tK1 THR 77 HA -0.01 -0.04 0.82 -0.75 4.39 4.40 1r9tK1 THR 77 HB -0.10 0.04 0.16 -0.04 4.32 4.37 1r9tK1 THR 77 HG23 -0.28 0.00 -0.07 -0.04 1.22 0.84 1r9tK1 THR 78 H 0.03 0.30 0.28 -0.55 8.28 8.34 1r9tK1 THR 78 HA 0.05 0.01 0.34 -0.75 4.39 4.03 1r9tK1 THR 78 HB 0.17 -0.02 0.18 -0.04 4.32 4.61 1r9tK1 THR 78 HG23 0.09 -0.10 -0.64 -0.04 1.22 0.53 1r9tK1 GLU 79 H 0.04 0.08 0.14 -0.55 8.60 8.32 1r9tK1 GLU 79 HA 0.04 0.03 0.29 -0.75 4.29 3.90 1r9tK1 GLU 79 HB2 0.03 -0.01 0.19 -0.04 2.09 2.25 1r9tK1 GLU 79 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 1r9tK1 GLU 79 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1r9tK1 GLU 79 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 1r9tK1 GLY 80 H 0.06 0.08 0.22 -0.55 8.43 8.24 1r9tK1 GLY 80 HA2 0.04 -0.05 0.29 -0.51 4.01 3.78 1r9tK1 GLY 80 HA3 0.04 0.16 0.71 -0.51 4.01 4.42 1r9tK1 TYR 81 H 0.09 0.13 0.06 -0.55 8.29 8.02 1r9tK1 TYR 81 HA 0.01 -0.00 0.38 -0.75 4.56 4.20 1r9tK1 TYR 81 HB2 0.02 0.10 0.06 -0.04 3.06 3.20 1r9tK1 TYR 81 HB3 0.02 0.01 -0.08 -0.04 2.98 2.89 1r9tK1 TYR 81 HD2 0.02 -0.00 -0.14 -0.04 7.15 6.99 1r9tK1 TYR 81 HE2 0.02 -0.10 -0.23 -0.04 6.85 6.49 1r9tK1 ASP 82 H 0.27 0.17 0.05 -0.55 8.40 8.34 1r9tK1 ASP 82 HA 0.09 0.33 0.96 -0.75 4.63 5.27 1r9tK1 ASP 82 HB2 0.07 0.13 -0.04 -0.04 2.71 2.82 1r9tK1 ASP 82 HB3 0.08 -0.03 0.11 -0.04 2.70 2.82 1r9tK1 PRO 83 HA -0.16 0.07 0.28 -0.51 4.44 4.11 1r9tK1 PRO 83 HB2 0.00 0.04 -0.14 -0.04 2.28 2.14 1r9tK1 PRO 83 HB3 -0.04 0.14 -0.02 -0.04 2.02 2.06 1r9tK1 PRO 83 HG2 0.03 -0.02 -0.08 -0.04 2.03 1.93 1r9tK1 PRO 83 HG3 0.03 0.10 -0.11 -0.04 2.03 2.01 1r9tK1 PRO 83 HD2 0.05 0.28 0.37 -0.04 3.68 4.34 1r9tK1 PRO 83 HD3 -0.01 0.25 0.10 -0.04 3.65 3.95 1r9tK1 LYS 84 H 0.04 0.17 -0.28 -0.55 8.42 7.79 1r9tK1 LYS 84 HA 0.04 0.08 0.46 -0.75 4.32 4.14 1r9tK1 LYS 84 HB2 0.05 0.05 0.01 -0.04 1.87 1.94 1r9tK1 LYS 84 HB3 0.04 0.03 -0.05 -0.04 1.79 1.77 1r9tK1 LYS 84 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 1r9tK1 LYS 84 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.39 1r9tK1 LYS 84 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 1r9tK1 LYS 84 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1r9tK1 LYS 84 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1r9tK1 LYS 84 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1r9tK1 ASP 85 H 0.14 0.92 0.04 -0.55 8.40 8.95 1r9tK1 ASP 85 HA 0.11 0.07 0.52 -0.75 4.63 4.57 1r9tK1 ASP 85 HB2 0.35 -0.03 0.04 -0.04 2.71 3.03 1r9tK1 ASP 85 HB3 0.18 -0.01 -0.02 -0.04 2.70 2.81 1r9tK1 ALA 86 H 0.14 -0.06 -0.22 -0.55 8.40 7.71 1r9tK1 ALA 86 HA -0.01 -0.01 0.24 -0.75 4.34 3.81 1r9tK1 ALA 86 HB3 -0.39 0.03 0.06 -0.04 1.41 1.07 1r9tK1 LEU 87 H 0.03 1.32 -0.26 -0.55 8.37 8.92 1r9tK1 LEU 87 HA 0.04 0.01 0.40 -0.75 4.35 4.04 1r9tK1 LEU 87 HB2 0.05 -0.11 0.01 -0.04 1.64 1.56 1r9tK1 LEU 87 HB3 0.06 0.54 0.22 -0.04 1.64 2.42 1r9tK1 LEU 87 HG 0.07 0.01 -0.36 -0.04 1.64 1.32 1r9tK1 LEU 87 HD13 0.13 -0.02 0.03 -0.04 0.93 1.03 1r9tK1 LEU 87 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1r9tK1 LYS 88 H 0.08 0.20 -0.23 -0.55 8.42 7.91 1r9tK1 LYS 88 HA 0.05 0.01 0.27 -0.75 4.32 3.91 1r9tK1 LYS 88 HB2 0.07 -0.08 0.35 -0.04 1.87 2.17 1r9tK1 LYS 88 HB3 0.05 -0.04 0.05 -0.04 1.79 1.81 1r9tK1 LYS 88 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 1r9tK1 LYS 88 HG3 0.05 0.20 0.04 -0.04 1.46 1.71 1r9tK1 LYS 88 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1r9tK1 LYS 88 HD3 0.03 -0.01 0.01 -0.04 1.68 1.68 1r9tK1 LYS 88 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1r9tK1 LYS 88 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 1r9tK1 ASN 89 H 0.09 0.49 0.10 -0.55 8.53 8.66 1r9tK1 ASN 89 HA 0.05 -0.02 0.25 -0.75 4.76 4.30 1r9tK1 ASN 89 HB2 0.12 0.18 -0.01 -0.04 2.88 3.12 1r9tK1 ASN 89 HB3 0.09 0.07 -0.31 -0.04 2.79 2.59 1r9tK1 ASN 89 HD21 0.08 -0.05 -0.06 -0.04 7.03 6.96 1r9tK1 ASN 89 HD22 0.14 0.21 0.07 -0.04 7.74 8.12 1r9tK1 ALA 90 H 0.07 0.26 -0.23 -0.55 8.40 7.96 1r9tK1 ALA 90 HA 0.04 0.02 0.38 -0.75 4.34 4.02 1r9tK1 ALA 90 HB3 0.05 0.24 -0.13 -0.04 1.41 1.53 1r9tK1 CYS 91 H 0.05 0.63 0.01 -0.55 8.50 8.64 1r9tK1 CYS 91 HA 0.04 -0.03 0.26 -0.75 4.58 4.10 1r9tK1 CYS 91 HB2 0.04 0.05 0.03 -0.04 2.97 3.05 1r9tK1 CYS 91 HB3 0.05 -0.09 0.00 -0.04 2.97 2.89 1r9tK1 ASN 92 H 0.04 0.44 -0.26 -0.55 8.53 8.20 1r9tK1 ASN 92 HA 0.03 0.02 0.60 -0.75 4.76 4.65 1r9tK1 ASN 92 HB2 0.03 0.08 0.13 -0.04 2.88 3.08 1r9tK1 ASN 92 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.69 1r9tK1 ASN 92 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.93 1r9tK1 ASN 92 HD22 0.03 -0.00 -0.07 -0.04 7.74 7.66 1r9tK1 SER 93 H 0.03 1.07 0.21 -0.55 8.46 9.23 1r9tK1 SER 93 HA 0.02 -0.05 0.27 -0.75 4.49 3.97 1r9tK1 SER 93 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 1r9tK1 SER 93 HB3 0.03 0.21 0.15 -0.04 3.93 4.28 1r9tK1 ILE 94 H 0.02 0.16 -1.38 -0.55 8.25 6.50 1r9tK1 ILE 94 HA 0.02 0.05 0.32 -0.75 4.18 3.80 1r9tK1 ILE 94 HB 0.03 0.54 0.15 -0.04 1.89 2.56 1r9tK1 ILE 94 HG12 0.02 -0.05 -0.12 -0.04 1.49 1.30 1r9tK1 ILE 94 HG13 0.02 -0.03 -0.08 -0.04 1.21 1.08 1r9tK1 ILE 94 HG23 0.02 -0.04 -0.22 -0.04 0.93 0.65 1r9tK1 ILE 94 HD13 0.02 0.19 -0.16 -0.04 0.88 0.89 1r9tK1 ILE 95 H 0.02 0.36 0.12 -0.55 8.25 8.20 1r9tK1 ILE 95 HA 0.01 0.03 0.51 -0.75 4.18 3.98 1r9tK1 ILE 95 HB 0.02 0.15 0.31 -0.04 1.89 2.33 1r9tK1 ILE 95 HG12 0.02 -0.06 0.12 -0.04 1.49 1.53 1r9tK1 ILE 95 HG13 0.02 0.41 0.47 -0.04 1.21 2.07 1r9tK1 ILE 95 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.86 1r9tK1 ILE 95 HD13 0.02 -0.07 0.01 -0.04 0.88 0.80 1r9tK1 ASN 96 H 0.02 0.63 -0.33 -0.55 8.53 8.30 1r9tK1 ASN 96 HA 0.01 0.02 0.25 -0.75 4.76 4.28 1r9tK1 ASN 96 HB2 0.02 0.16 0.12 -0.04 2.88 3.13 1r9tK1 ASN 96 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 1r9tK1 ASN 96 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.95 1r9tK1 ASN 96 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.69 1r9tK1 LYS 97 H 0.02 0.40 -0.16 -0.55 8.42 8.12 1r9tK1 LYS 97 HA 0.02 -0.01 0.25 -0.75 4.32 3.82 1r9tK1 LYS 97 HB2 0.01 0.28 0.12 -0.04 1.87 2.23 1r9tK1 LYS 97 HB3 0.01 -0.06 0.05 -0.04 1.79 1.74 1r9tK1 LYS 97 HG2 0.02 -0.13 0.16 -0.04 1.46 1.46 1r9tK1 LYS 97 HG3 0.02 0.44 0.34 -0.04 1.46 2.21 1r9tK1 LYS 97 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1r9tK1 LYS 97 HD3 0.01 -0.06 0.03 -0.04 1.68 1.63 1r9tK1 LYS 97 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1r9tK1 LYS 97 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1r9tK1 LEU 98 H 0.01 0.25 -0.92 -0.55 8.37 7.17 1r9tK1 LEU 98 HA 0.00 -0.03 0.12 -0.75 4.35 3.69 1r9tK1 LEU 98 HB2 0.01 0.05 0.27 -0.04 1.64 1.92 1r9tK1 LEU 98 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.58 1r9tK1 LEU 98 HG 0.01 0.18 0.05 -0.04 1.64 1.83 1r9tK1 LEU 98 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1r9tK1 LEU 98 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81 1r9tK1 GLY 99 H 0.01 0.80 0.11 -0.55 8.43 8.80 1r9tK1 GLY 99 HA2 0.01 -0.06 0.36 -0.51 4.01 3.81 1r9tK1 GLY 99 HA3 0.01 0.03 0.24 -0.51 4.01 3.79 1r9tK1 ALA 100 H 0.02 0.18 0.12 -0.55 8.40 8.16 1r9tK1 ALA 100 HA 0.03 -0.06 0.45 -0.75 4.34 4.00 1r9tK1 ALA 100 HB3 0.02 0.19 -0.07 -0.04 1.41 1.51 1r9tK1 LEU 101 H 0.03 0.77 -0.10 -0.55 8.37 8.52 1r9tK1 LEU 101 HA 0.06 -0.05 0.48 -0.75 4.35 4.08 1r9tK1 LEU 101 HB2 0.02 0.18 0.16 -0.04 1.64 1.97 1r9tK1 LEU 101 HB3 0.02 0.26 0.16 -0.04 1.64 2.04 1r9tK1 LEU 101 HG 0.04 -0.03 0.04 -0.04 1.64 1.64 1r9tK1 LEU 101 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1r9tK1 LEU 101 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.90 1r9tK1 LYS 102 H 0.03 0.43 -0.15 -0.55 8.42 8.18 1r9tK1 LYS 102 HA -0.00 -0.01 0.24 -0.75 4.32 3.79 1r9tK1 LYS 102 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 1r9tK1 LYS 102 HB3 0.01 0.09 0.38 -0.04 1.79 2.23 1r9tK1 LYS 102 HG2 0.02 0.01 -0.21 -0.04 1.46 1.24 1r9tK1 LYS 102 HG3 -0.00 -0.04 -0.09 -0.04 1.46 1.29 1r9tK1 LYS 102 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1r9tK1 LYS 102 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 1r9tK1 LYS 102 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1r9tK1 LYS 102 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1r9tK1 THR 103 H 0.04 0.52 -0.05 -0.55 8.28 8.24 1r9tK1 THR 103 HA 0.06 -0.00 0.38 -0.75 4.39 4.07 1r9tK1 THR 103 HB 0.04 0.45 0.32 -0.04 4.32 5.09 1r9tK1 THR 103 HG23 0.04 -0.02 -0.26 -0.04 1.22 0.94 1r9tK1 ASN 104 H 0.07 0.68 0.02 -0.55 8.53 8.75 1r9tK1 ASN 104 HA 0.06 -0.03 0.46 -0.75 4.76 4.49 1r9tK1 ASN 104 HB2 0.08 0.11 0.22 -0.04 2.88 3.24 1r9tK1 ASN 104 HB3 0.06 -0.07 -0.02 -0.04 2.79 2.73 1r9tK1 ASN 104 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.89 1r9tK1 ASN 104 HD22 0.04 -0.05 -0.26 -0.04 7.74 7.43 1r9tK1 PHE 105 H 0.23 0.79 -0.26 -0.55 8.34 8.55 1r9tK1 PHE 105 HA 0.06 0.05 0.63 -0.75 4.62 4.60 1r9tK1 PHE 105 HB2 0.02 -0.00 0.08 -0.04 3.15 3.20 1r9tK1 PHE 105 HB3 0.01 0.20 0.15 -0.04 3.06 3.37 1r9tK1 PHE 105 HD2 0.01 0.03 -0.17 -0.04 7.28 7.10 1r9tK1 PHE 105 HE2 -0.14 -0.00 -0.06 -0.04 7.38 7.14 1r9tK1 PHE 105 HZ -0.06 0.00 -0.04 -0.04 7.32 7.18 1r9tK1 GLU 106 H 0.23 0.29 -0.32 -0.55 8.60 8.26 1r9tK1 GLU 106 HA 0.29 -0.00 -0.01 -0.75 4.29 3.81 1r9tK1 GLU 106 HB2 0.11 0.26 0.38 -0.04 2.09 2.79 1r9tK1 GLU 106 HB3 0.12 -0.10 0.15 -0.04 1.99 2.12 1r9tK1 GLU 106 HG2 0.14 -0.09 0.08 -0.04 2.34 2.43 1r9tK1 GLU 106 HG3 0.13 0.52 0.25 -0.04 2.34 3.20 1r9tK1 THR 107 H 0.06 0.03 -1.50 -0.55 8.28 6.31 1r9tK1 THR 107 HA 0.06 0.08 0.04 -0.75 4.39 3.82 1r9tK1 THR 107 HB 0.04 0.05 0.11 -0.04 4.32 4.49 1r9tK1 THR 107 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1r9tK1 GLU 108 H -0.03 0.37 -0.06 -0.55 8.60 8.32 1r9tK1 GLU 108 HA -0.04 0.04 0.35 -0.75 4.29 3.88 1r9tK1 GLU 108 HB2 -0.06 0.17 0.25 -0.04 2.09 2.41 1r9tK1 GLU 108 HB3 -0.09 0.00 0.13 -0.04 1.99 2.00 1r9tK1 GLU 108 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 1r9tK1 GLU 108 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 1r9tK1 TRP 109 H 0.05 0.38 -0.54 -0.55 7.97 7.31 1r9tK1 TRP 109 HA -0.25 -0.00 0.17 -0.75 4.62 3.78 1r9tK1 TRP 109 HB2 -0.24 -0.04 -0.20 -0.04 3.23 2.71 1r9tK1 TRP 109 HB3 -0.06 0.16 -0.39 -0.04 3.23 2.90 1r9tK1 TRP 109 HD1 0.03 0.01 -0.11 -0.04 7.22 7.11 1r9tK1 TRP 109 HE1 0.03 -0.05 -0.01 -0.04 10.20 10.13 1r9tK1 TRP 109 HE3 -0.10 -0.01 0.00 -0.04 7.59 7.44 1r9tK1 TRP 109 HZ2 0.03 -0.04 -0.01 -0.04 7.44 7.38 1r9tK1 TRP 109 HZ3 0.04 -0.04 -0.01 -0.04 7.13 7.09 1r9tK1 TRP 109 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 1r9tK1 ASN 110 H 0.07 0.09 -0.47 -0.55 8.53 7.67 1r9tK1 ASN 110 HA -0.20 0.12 0.87 -0.75 4.76 4.80 1r9tK1 ASN 110 HB2 0.05 0.20 0.27 -0.04 2.88 3.36 1r9tK1 ASN 110 HB3 -0.01 -0.08 0.00 -0.04 2.79 2.67 1r9tK1 ASN 110 HD21 0.16 -0.13 0.07 -0.04 7.03 7.08 1r9tK1 ASN 110 HD22 0.12 0.08 0.14 -0.04 7.74 8.03 1r9tK1 LEU 111 H -0.08 0.19 -0.15 -0.55 8.37 7.78 1r9tK1 LEU 111 HA -0.10 0.13 0.17 -0.75 4.35 3.80 1r9tK1 LEU 111 HB2 -0.08 0.00 0.05 -0.04 1.64 1.58 1r9tK1 LEU 111 HB3 -0.06 -0.06 0.13 -0.04 1.64 1.61 1r9tK1 LEU 111 HG -0.05 0.02 0.13 -0.04 1.64 1.71 1r9tK1 LEU 111 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 1r9tK1 LEU 111 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.88 1r9tK1 GLN 112 H -0.33 0.23 -0.77 -0.55 8.47 7.05 1r9tK1 GLN 112 HA -0.15 0.03 0.79 -0.75 4.36 4.28 1r9tK1 GLN 112 HB2 -0.33 0.05 0.08 -0.04 2.15 1.91 1r9tK1 GLN 112 HB3 -0.19 0.11 0.10 -0.04 2.02 2.00 1r9tK1 GLN 112 HG2 -0.11 0.02 -0.13 -0.04 2.40 2.14 1r9tK1 GLN 112 HG3 -0.10 -0.03 0.00 -0.04 2.39 2.22 1r9tK1 GLN 112 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.84 1r9tK1 GLN 112 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.59 1r9tK1 THR 113 H -0.12 0.04 0.16 -0.55 8.28 7.82 1r9tK1 THR 113 HA -0.13 0.10 0.59 -0.75 4.39 4.21 1r9tK1 THR 113 HB -0.07 -0.01 -0.01 -0.04 4.32 4.19 1r9tK1 THR 113 HG23 -0.06 -0.02 0.07 -0.04 1.22 1.17 1r9tK1 LEU 114 H -0.09 0.02 -0.00 -0.55 8.37 7.76 1r9tK1 LEU 114 HA -0.04 -0.00 0.14 -0.75 4.35 3.68 1r9tK1 LEU 114 HB2 -0.04 0.09 0.02 -0.04 1.64 1.66 1r9tK1 LEU 114 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 1r9tK1 LEU 114 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 1r9tK1 LEU 114 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1r9tK1 LEU 114 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85