============================================================================= 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 3 1.000 22.908 36.250 99.454 -99.200 -91.000 PHE 5 1.000 22.917 41.560 97.228 -99.200 -91.000 TYR 14 0.840 32.627 37.816 98.460 -99.200 -91.000 PHE 26 1.000 26.975 36.724 105.944 -99.200 -91.000 TYR 33 0.840 27.770 46.922 105.592 -99.200 -91.000 TYR 43 0.840 26.037 25.082 99.471 -99.200 -91.000 HIS 45 0.900 22.608 21.382 96.165 -99.200 -91.000 HIS 78 0.900 -15.548 26.530 105.149 -99.200 -91.000 PHE 84 1.000 -7.824 20.975 89.427 -99.200 -91.000 PHE 85 1.000 -2.171 25.233 90.620 -99.200 -91.000 PHE 99 1.000 0.758 22.056 94.941 -99.200 -91.000 PHE 100 1.000 -7.356 21.622 95.039 -99.200 -91.000 HIS 107 0.900 -6.062 28.648 102.529 -99.200 -91.000 PHE 109 1.000 -8.136 24.449 98.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9tI1 THR 2 HA 0.06 -0.09 -0.03 -0.75 4.39 3.57 1r9tI1 THR 2 HB 0.08 -0.01 -0.26 -0.04 4.32 4.08 1r9tI1 THR 2 HG23 0.11 0.01 -0.23 -0.04 1.22 1.07 1r9tI1 THR 3 H 0.05 0.16 0.01 -0.55 8.28 7.96 1r9tI1 THR 3 HA 0.03 -0.04 0.25 -0.75 4.39 3.87 1r9tI1 THR 3 HB -0.04 -0.03 -0.03 -0.04 4.32 4.18 1r9tI1 THR 3 HG23 -0.18 0.09 -0.06 -0.04 1.22 1.03 1r9tI1 PHE 4 H -0.67 0.07 -0.14 -0.55 8.34 7.06 1r9tI1 PHE 4 HA -0.18 0.16 0.85 -0.75 4.62 4.70 1r9tI1 PHE 4 HB2 -0.45 0.07 0.18 -0.04 3.15 2.90 1r9tI1 PHE 4 HB3 -0.16 0.21 -0.12 -0.04 3.06 2.95 1r9tI1 PHE 4 HD2 -0.34 0.25 -0.03 -0.04 7.28 7.12 1r9tI1 PHE 4 HE2 -0.49 -0.00 -0.10 -0.04 7.38 6.74 1r9tI1 PHE 4 HZ -0.34 -0.02 -0.09 -0.04 7.32 6.83 1r9tI1 ARG 5 H -1.72 0.24 0.15 -0.55 8.46 6.58 1r9tI1 ARG 5 HA -0.47 0.03 0.05 -0.75 4.34 3.20 1r9tI1 ARG 5 HB2 -0.31 0.00 0.05 -0.04 1.90 1.61 1r9tI1 ARG 5 HB3 -0.35 0.06 -0.03 -0.04 1.80 1.44 1r9tI1 ARG 5 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.51 1r9tI1 ARG 5 HG3 -0.08 -0.04 -0.05 -0.04 1.67 1.46 1r9tI1 ARG 5 HD2 -0.07 0.03 -0.07 -0.04 3.22 3.06 1r9tI1 ARG 5 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 1r9tI1 PHE 6 H 0.03 0.14 0.07 -0.55 8.34 8.02 1r9tI1 PHE 6 HA -0.05 0.02 1.02 -0.75 4.62 4.86 1r9tI1 PHE 6 HB2 -0.11 -0.06 -0.07 -0.04 3.15 2.87 1r9tI1 PHE 6 HB3 -0.07 0.36 0.08 -0.04 3.06 3.39 1r9tI1 PHE 6 HD2 -0.08 0.07 -0.15 -0.04 7.28 7.09 1r9tI1 PHE 6 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.23 1r9tI1 PHE 6 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1r9tI1 CYS 7 H 0.07 0.01 -0.30 -0.55 8.50 7.72 1r9tI1 CYS 7 HA -0.51 0.07 0.19 -0.75 4.58 3.56 1r9tI1 CYS 7 HB2 -0.10 -0.14 0.02 -0.04 2.97 2.71 1r9tI1 CYS 7 HB3 -0.06 -0.28 -0.01 -0.04 2.97 2.58 1r9tI1 ARG 8 H -0.70 0.07 0.13 -0.55 8.46 7.41 1r9tI1 ARG 8 HA -0.11 0.25 0.57 -0.75 4.34 4.30 1r9tI1 ARG 8 HB2 0.04 -0.17 0.19 -0.04 1.90 1.92 1r9tI1 ARG 8 HB3 -0.01 0.06 0.16 -0.04 1.80 1.97 1r9tI1 ARG 8 HG2 0.08 0.04 0.08 -0.04 1.67 1.83 1r9tI1 ARG 8 HG3 0.28 -0.01 0.09 -0.04 1.67 1.99 1r9tI1 ARG 8 HD2 0.08 0.01 0.04 -0.04 3.22 3.31 1r9tI1 ARG 8 HD3 0.11 0.03 0.04 -0.04 3.22 3.35 1r9tI1 ASP 9 H 0.03 0.10 0.04 -0.55 8.40 8.01 1r9tI1 ASP 9 HA 0.02 0.03 0.23 -0.75 4.63 4.16 1r9tI1 ASP 9 HB2 0.10 -0.03 -0.04 -0.04 2.71 2.70 1r9tI1 ASP 9 HB3 0.07 0.03 0.07 -0.04 2.70 2.83 1r9tI1 CYS 10 H 0.00 0.03 0.03 -0.55 8.50 8.01 1r9tI1 CYS 10 HA -0.01 0.06 0.48 -0.75 4.58 4.35 1r9tI1 CYS 10 HB2 0.00 -0.09 -0.03 -0.04 2.97 2.81 1r9tI1 CYS 10 HB3 0.01 0.08 0.10 -0.04 2.97 3.11 1r9tI1 ASN 11 H -0.06 0.28 -0.09 -0.55 8.53 8.11 1r9tI1 ASN 11 HA -0.10 0.28 0.22 -0.75 4.76 4.41 1r9tI1 ASN 11 HB2 -0.13 -0.04 0.16 -0.04 2.88 2.83 1r9tI1 ASN 11 HB3 -0.17 -0.01 0.39 -0.04 2.79 2.95 1r9tI1 ASN 11 HD21 -0.81 -0.03 -0.01 -0.04 7.03 6.14 1r9tI1 ASN 11 HD22 -0.59 -0.02 -0.01 -0.04 7.74 7.08 1r9tI1 ASN 12 H 0.01 -0.09 -0.55 -0.55 8.53 7.35 1r9tI1 ASN 12 HA 0.06 0.43 0.23 -0.75 4.76 4.72 1r9tI1 ASN 12 HB2 0.09 -0.06 0.11 -0.04 2.88 2.97 1r9tI1 ASN 12 HB3 0.15 -1.37 0.37 -0.04 2.79 1.90 1r9tI1 ASN 12 HD21 0.05 0.04 0.07 -0.04 7.03 7.14 1r9tI1 ASN 12 HD22 0.08 -0.07 0.07 -0.04 7.74 7.78 1r9tI1 MET 13 H 0.18 0.27 0.14 -0.55 8.47 8.51 1r9tI1 MET 13 HA 0.16 0.19 1.23 -0.75 4.52 5.34 1r9tI1 MET 13 HB2 0.09 -0.01 0.06 -0.04 2.15 2.25 1r9tI1 MET 13 HB3 -0.18 0.01 -0.09 -0.04 2.03 1.72 1r9tI1 MET 13 HG2 -0.14 0.10 -0.01 -0.04 2.63 2.54 1r9tI1 MET 13 HG3 0.13 -0.00 -0.10 -0.04 2.56 2.55 1r9tI1 MET 13 HE3 -0.86 0.01 -0.06 -0.04 2.10 1.16 1r9tI1 LEU 14 H 0.03 0.49 0.38 -0.55 8.37 8.72 1r9tI1 LEU 14 HA 0.61 0.04 0.65 -0.75 4.35 4.91 1r9tI1 LEU 14 HB2 0.15 0.15 -0.53 -0.04 1.64 1.36 1r9tI1 LEU 14 HB3 0.20 -0.08 -0.47 -0.04 1.64 1.25 1r9tI1 LEU 14 HG -0.02 0.17 0.07 -0.04 1.64 1.82 1r9tI1 LEU 14 HD13 0.00 0.04 -0.43 -0.04 0.93 0.50 1r9tI1 LEU 14 HD23 0.05 -0.06 -0.31 -0.04 0.89 0.53 1r9tI1 TYR 15 H 0.61 0.13 0.02 -0.55 8.29 8.51 1r9tI1 TYR 15 HA 0.06 0.11 0.32 -0.75 4.56 4.29 1r9tI1 TYR 15 HB2 0.08 0.13 -0.02 -0.04 3.06 3.21 1r9tI1 TYR 15 HB3 0.07 0.17 0.13 -0.04 2.98 3.30 1r9tI1 TYR 15 HD2 0.02 -0.07 0.07 -0.04 7.15 7.13 1r9tI1 TYR 15 HE2 0.01 0.17 0.03 -0.04 6.85 7.02 1r9tI1 PRO 16 HA 0.22 0.15 0.67 -0.51 4.44 4.97 1r9tI1 PRO 16 HB2 0.07 0.03 -0.01 -0.04 2.28 2.32 1r9tI1 PRO 16 HB3 0.34 0.07 -0.35 -0.04 2.02 2.04 1r9tI1 PRO 16 HG2 0.10 0.03 0.19 -0.04 2.03 2.32 1r9tI1 PRO 16 HG3 0.14 0.05 0.08 -0.04 2.03 2.26 1r9tI1 PRO 16 HD2 0.17 0.14 0.16 -0.04 3.68 4.11 1r9tI1 PRO 16 HD3 0.36 0.05 0.21 -0.04 3.65 4.22 1r9tI1 ARG 17 H 0.07 0.57 0.22 -0.55 8.46 8.77 1r9tI1 ARG 17 HA 0.02 0.02 -0.57 -0.75 4.34 3.05 1r9tI1 ARG 17 HB2 0.02 0.14 0.08 -0.04 1.90 2.09 1r9tI1 ARG 17 HB3 0.02 0.10 0.22 -0.04 1.80 2.10 1r9tI1 ARG 17 HG2 -0.00 0.05 0.28 -0.04 1.67 1.96 1r9tI1 ARG 17 HG3 0.00 0.11 0.09 -0.04 1.67 1.83 1r9tI1 ARG 17 HD2 0.00 0.06 0.07 -0.04 3.22 3.31 1r9tI1 ARG 17 HD3 0.00 0.00 0.07 -0.04 3.22 3.25 1r9tI1 GLU 18 H -0.00 0.14 0.10 -0.55 8.60 8.29 1r9tI1 GLU 18 HA -0.03 0.16 0.92 -0.75 4.29 4.58 1r9tI1 GLU 18 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.14 1r9tI1 GLU 18 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 1r9tI1 GLU 18 HG2 -0.02 0.06 -0.09 -0.04 2.34 2.25 1r9tI1 GLU 18 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 1r9tI1 ASP 19 H -0.03 1.21 0.44 -0.55 8.40 9.47 1r9tI1 ASP 19 HA -0.01 0.14 0.96 -0.75 4.63 4.96 1r9tI1 ASP 19 HB2 -0.02 0.09 -0.08 -0.04 2.71 2.66 1r9tI1 ASP 19 HB3 -0.02 -0.00 -0.22 -0.04 2.70 2.43 1r9tI1 LYS 20 H -0.01 0.43 0.06 -0.55 8.42 8.35 1r9tI1 LYS 20 HA -0.01 0.02 0.20 -0.75 4.32 3.78 1r9tI1 LYS 20 HB2 -0.01 -0.03 0.32 -0.04 1.87 2.12 1r9tI1 LYS 20 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1r9tI1 LYS 20 HG2 -0.01 0.23 0.20 -0.04 1.46 1.84 1r9tI1 LYS 20 HG3 -0.00 0.00 0.12 -0.04 1.46 1.54 1r9tI1 LYS 20 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1r9tI1 LYS 20 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1r9tI1 LYS 20 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.98 1r9tI1 LYS 20 HE3 -0.00 0.01 0.06 -0.04 2.99 3.01 1r9tI1 GLU 21 H -0.01 0.06 0.09 -0.55 8.60 8.19 1r9tI1 GLU 21 HA -0.01 0.10 0.31 -0.75 4.29 3.94 1r9tI1 GLU 21 HB2 -0.01 -0.05 0.02 -0.04 2.09 2.01 1r9tI1 GLU 21 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 1r9tI1 GLU 21 HG2 -0.00 0.04 0.11 -0.04 2.34 2.44 1r9tI1 GLU 21 HG3 -0.00 -0.02 0.13 -0.04 2.34 2.40 1r9tI1 ASN 22 H -0.01 0.06 -0.14 -0.55 8.53 7.89 1r9tI1 ASN 22 HA -0.01 0.15 0.04 -0.75 4.76 4.18 1r9tI1 ASN 22 HB2 -0.01 -0.08 0.05 -0.04 2.88 2.80 1r9tI1 ASN 22 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 1r9tI1 ASN 22 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 1r9tI1 ASN 22 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.64 1r9tI1 ASN 23 H -0.01 0.70 -0.48 -0.55 8.53 8.19 1r9tI1 ASN 23 HA -0.01 0.41 0.57 -0.75 4.76 4.97 1r9tI1 ASN 23 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.92 1r9tI1 ASN 23 HB3 -0.01 -0.12 0.13 -0.04 2.79 2.75 1r9tI1 ASN 23 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.95 1r9tI1 ASN 23 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 1r9tI1 ARG 24 H -0.02 0.17 0.25 -0.55 8.46 8.30 1r9tI1 ARG 24 HA -0.03 0.07 0.44 -0.75 4.34 4.06 1r9tI1 ARG 24 HB2 -0.03 -0.12 0.13 -0.04 1.90 1.84 1r9tI1 ARG 24 HB3 -0.02 0.31 0.10 -0.04 1.80 2.15 1r9tI1 ARG 24 HG2 -0.02 -0.08 -0.57 -0.04 1.67 0.96 1r9tI1 ARG 24 HG3 -0.02 -0.08 -0.29 -0.04 1.67 1.23 1r9tI1 ARG 24 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.11 1r9tI1 ARG 24 HD3 -0.01 0.04 -0.15 -0.04 3.22 3.06 1r9tI1 LEU 25 H -0.06 0.19 0.18 -0.55 8.37 8.14 1r9tI1 LEU 25 HA -0.08 0.48 2.41 -0.75 4.35 6.41 1r9tI1 LEU 25 HB2 -0.10 -0.01 -0.28 -0.04 1.64 1.22 1r9tI1 LEU 25 HB3 -0.13 0.02 0.09 -0.04 1.64 1.57 1r9tI1 LEU 25 HG -0.42 0.01 -0.32 -0.04 1.64 0.87 1r9tI1 LEU 25 HD13 -0.15 0.11 0.06 -0.04 0.93 0.91 1r9tI1 LEU 25 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.67 1r9tI1 LEU 26 H -0.12 0.40 0.51 -0.55 8.37 8.62 1r9tI1 LEU 26 HA -0.08 0.15 1.37 -0.75 4.35 5.03 1r9tI1 LEU 26 HB2 -0.04 -0.11 -0.03 -0.04 1.64 1.42 1r9tI1 LEU 26 HB3 -0.00 -0.18 -0.15 -0.04 1.64 1.27 1r9tI1 LEU 26 HG -0.02 -0.10 -0.34 -0.04 1.64 1.13 1r9tI1 LEU 26 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 1r9tI1 LEU 26 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1r9tI1 PHE 27 H -0.03 0.34 0.28 -0.55 8.34 8.38 1r9tI1 PHE 27 HA 0.09 0.12 0.40 -0.75 4.62 4.48 1r9tI1 PHE 27 HB2 0.11 -0.08 -0.03 -0.04 3.15 3.11 1r9tI1 PHE 27 HB3 0.13 -0.06 -0.35 -0.04 3.06 2.74 1r9tI1 PHE 27 HD2 0.08 0.24 -0.02 -0.04 7.28 7.54 1r9tI1 PHE 27 HE2 0.06 -0.11 0.07 -0.04 7.38 7.36 1r9tI1 PHE 27 HZ 0.08 0.17 0.08 -0.04 7.32 7.61 1r9tI1 GLU 28 H 0.36 0.34 -0.03 -0.55 8.60 8.72 1r9tI1 GLU 28 HA 0.26 0.03 0.89 -0.75 4.29 4.72 1r9tI1 GLU 28 HB2 0.13 0.12 -0.17 -0.04 2.09 2.13 1r9tI1 GLU 28 HB3 0.16 0.05 -1.30 -0.04 1.99 0.86 1r9tI1 GLU 28 HG2 0.08 -0.00 -0.17 -0.04 2.34 2.21 1r9tI1 GLU 28 HG3 0.14 -0.13 -0.05 -0.04 2.34 2.26 1r9tI1 CYS 29 H 0.20 0.13 -0.04 -0.55 8.50 8.25 1r9tI1 CYS 29 HA 0.15 0.13 0.58 -0.75 4.58 4.69 1r9tI1 CYS 29 HB2 0.06 0.03 -0.02 -0.04 2.97 2.99 1r9tI1 CYS 29 HB3 0.10 0.03 0.11 -0.04 2.97 3.18 1r9tI1 ARG 30 H -0.11 0.28 0.22 -0.55 8.46 8.30 1r9tI1 ARG 30 HA -0.03 0.39 1.23 -0.75 4.34 5.18 1r9tI1 ARG 30 HB2 -0.08 0.04 0.14 -0.04 1.90 1.96 1r9tI1 ARG 30 HB3 -0.20 0.01 0.05 -0.04 1.80 1.61 1r9tI1 ARG 30 HG2 -0.09 -0.01 0.17 -0.04 1.67 1.70 1r9tI1 ARG 30 HG3 -0.09 0.01 0.12 -0.04 1.67 1.67 1r9tI1 ARG 30 HD2 -0.29 -0.01 0.07 -0.04 3.22 2.94 1r9tI1 ARG 30 HD3 -0.16 0.00 0.05 -0.04 3.22 3.07 1r9tI1 THR 31 H 0.03 -0.17 -0.68 -0.55 8.28 6.91 1r9tI1 THR 31 HA 0.02 0.39 1.59 -0.75 4.39 5.64 1r9tI1 THR 31 HB 0.04 -0.10 0.05 -0.04 4.32 4.27 1r9tI1 THR 31 HG23 0.03 -0.04 -0.56 -0.04 1.22 0.60 1r9tI1 CYS 32 H 0.06 0.06 0.05 -0.55 8.50 8.12 1r9tI1 CYS 32 HA 0.03 0.33 1.02 -0.75 4.58 5.21 1r9tI1 CYS 32 HB2 0.05 0.07 -0.01 -0.04 2.97 3.04 1r9tI1 CYS 32 HB3 0.04 -0.01 -0.23 -0.04 2.97 2.73 1r9tI1 SER 33 H 0.08 -0.04 0.22 -0.55 8.46 8.17 1r9tI1 SER 33 HA 0.05 0.19 -0.32 -0.75 4.49 3.65 1r9tI1 SER 33 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 1r9tI1 SER 33 HB3 0.03 0.05 0.00 -0.04 3.93 3.97 1r9tI1 TYR 34 H 0.17 -0.10 0.23 -0.55 8.29 8.05 1r9tI1 TYR 34 HA 0.03 0.03 0.11 -0.75 4.56 3.98 1r9tI1 TYR 34 HB2 0.04 0.01 0.10 -0.04 3.06 3.16 1r9tI1 TYR 34 HB3 0.05 -0.08 0.13 -0.04 2.98 3.04 1r9tI1 TYR 34 HD2 0.05 -0.06 -0.32 -0.04 7.15 6.79 1r9tI1 TYR 34 HE2 0.06 0.02 -0.13 -0.04 6.85 6.75 1r9tI1 VAL 35 H -0.56 0.11 0.13 -0.55 8.24 7.37 1r9tI1 VAL 35 HA 0.29 0.20 0.19 -0.75 4.13 4.06 1r9tI1 VAL 35 HB -0.04 -0.12 -0.06 -0.04 2.12 1.85 1r9tI1 VAL 35 HG13 0.03 -0.04 -0.15 -0.04 0.97 0.77 1r9tI1 VAL 35 HG23 0.06 0.11 -0.01 -0.04 0.95 1.07 1r9tI1 GLU 36 H 0.21 0.83 0.25 -0.55 8.60 9.35 1r9tI1 GLU 36 HA -0.00 0.06 -0.87 -0.75 4.29 2.73 1r9tI1 GLU 36 HB2 0.17 0.05 0.23 -0.04 2.09 2.50 1r9tI1 GLU 36 HB3 0.12 0.13 0.39 -0.04 1.99 2.59 1r9tI1 GLU 36 HG2 0.57 -0.11 -0.24 -0.04 2.34 2.52 1r9tI1 GLU 36 HG3 0.33 0.01 -0.11 -0.04 2.34 2.53 1r9tI1 GLU 37 H 0.03 0.08 0.06 -0.55 8.60 8.22 1r9tI1 GLU 37 HA -0.00 0.24 0.90 -0.75 4.29 4.67 1r9tI1 GLU 37 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 1r9tI1 GLU 37 HB3 0.00 -0.06 0.12 -0.04 1.99 2.01 1r9tI1 GLU 37 HG2 0.01 -0.05 0.04 -0.04 2.34 2.31 1r9tI1 GLU 37 HG3 0.03 0.07 -0.02 -0.04 2.34 2.38 1r9tI1 ALA 38 H -0.09 0.77 0.33 -0.55 8.40 8.87 1r9tI1 ALA 38 HA -0.18 -0.01 0.68 -0.75 4.34 4.07 1r9tI1 ALA 38 HB3 -0.07 -0.05 -0.11 -0.04 1.41 1.13 1r9tI1 GLY 39 H 0.38 0.15 0.21 -0.55 8.43 8.62 1r9tI1 GLY 39 HA2 0.11 0.02 0.39 -0.51 4.01 4.03 1r9tI1 GLY 39 HA3 0.18 0.08 0.41 -0.51 4.01 4.17 1r9tI1 SER 40 H 0.09 0.51 -0.00 -0.55 8.46 8.51 1r9tI1 SER 40 HA 0.03 0.08 0.38 -0.75 4.49 4.22 1r9tI1 SER 40 HB2 0.03 -0.02 0.14 -0.04 3.95 4.07 1r9tI1 SER 40 HB3 0.04 0.16 -0.02 -0.04 3.93 4.07 1r9tI1 PRO 41 HA -0.03 0.13 0.79 -0.51 4.44 4.82 1r9tI1 PRO 41 HB2 0.01 0.02 -0.29 -0.04 2.28 1.97 1r9tI1 PRO 41 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1r9tI1 PRO 41 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 1r9tI1 PRO 41 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 1r9tI1 PRO 41 HD2 0.03 -0.04 0.06 -0.04 3.68 3.70 1r9tI1 PRO 41 HD3 0.03 0.18 0.22 -0.04 3.65 4.03 1r9tI1 LEU 42 H 0.05 0.03 -0.14 -0.55 8.37 7.76 1r9tI1 LEU 42 HA 0.06 0.03 0.56 -0.75 4.35 4.25 1r9tI1 LEU 42 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 1r9tI1 LEU 42 HB3 0.09 0.13 -0.26 -0.04 1.64 1.56 1r9tI1 LEU 42 HG 0.06 0.07 -0.17 -0.04 1.64 1.56 1r9tI1 LEU 42 HD13 0.08 0.00 0.04 -0.04 0.93 1.01 1r9tI1 LEU 42 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 1r9tI1 VAL 43 H 0.10 -0.03 0.11 -0.55 8.24 7.87 1r9tI1 VAL 43 HA 0.18 0.36 1.33 -0.75 4.13 5.25 1r9tI1 VAL 43 HB 0.08 -0.08 -0.24 -0.04 2.12 1.83 1r9tI1 VAL 43 HG13 0.09 -0.02 -0.27 -0.04 0.97 0.74 1r9tI1 VAL 43 HG23 0.06 -0.14 -0.80 -0.04 0.95 0.03 1r9tI1 TYR 44 H 0.16 0.01 0.18 -0.55 8.29 8.09 1r9tI1 TYR 44 HA -0.03 0.15 0.28 -0.75 4.56 4.21 1r9tI1 TYR 44 HB2 -0.04 0.09 0.14 -0.04 3.06 3.22 1r9tI1 TYR 44 HB3 -0.02 -0.06 0.09 -0.04 2.98 2.95 1r9tI1 TYR 44 HD2 -0.05 -0.04 -0.15 -0.04 7.15 6.86 1r9tI1 TYR 44 HE2 -0.10 -0.05 -0.06 -0.04 6.85 6.60 1r9tI1 ARG 45 H -0.32 0.31 0.14 -0.55 8.46 8.04 1r9tI1 ARG 45 HA -0.03 0.16 0.97 -0.75 4.34 4.68 1r9tI1 ARG 45 HB2 -0.03 0.02 -0.04 -0.04 1.90 1.82 1r9tI1 ARG 45 HB3 -0.09 0.06 0.03 -0.04 1.80 1.76 1r9tI1 ARG 45 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.58 1r9tI1 ARG 45 HG3 -0.00 -0.15 0.05 -0.04 1.67 1.53 1r9tI1 ARG 45 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 1r9tI1 ARG 45 HD3 0.02 0.06 -0.01 -0.04 3.22 3.25 1r9tI1 HIS 46 H -0.00 0.03 0.08 -0.55 8.41 7.98 1r9tI1 HIS 46 HA -0.27 0.22 0.73 -0.75 4.63 4.55 1r9tI1 HIS 46 HB2 0.06 -0.02 0.05 -0.04 3.26 3.32 1r9tI1 HIS 46 HB3 0.01 -0.09 0.03 -0.04 3.20 3.10 1r9tI1 HIS 46 HD2 0.09 -0.04 -0.03 -0.04 6.97 6.95 1r9tI1 HIS 46 HE1 -0.02 -0.03 0.04 -0.04 7.75 7.69 1r9tI1 GLU 47 H 0.05 0.05 0.09 -0.55 8.60 8.24 1r9tI1 GLU 47 HA -0.01 -0.03 0.48 -0.75 4.29 3.97 1r9tI1 GLU 47 HB2 0.01 0.24 0.19 -0.04 2.09 2.49 1r9tI1 GLU 47 HB3 -0.01 -0.10 -0.07 -0.04 1.99 1.76 1r9tI1 GLU 47 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.17 1r9tI1 GLU 47 HG3 0.01 0.07 -0.17 -0.04 2.34 2.21 1r9tI1 LEU 48 H -0.06 -0.19 0.22 -0.55 8.37 7.79 1r9tI1 LEU 48 HA -0.17 0.24 0.71 -0.75 4.35 4.37 1r9tI1 LEU 48 HB2 -0.08 -0.01 -0.10 -0.04 1.64 1.41 1r9tI1 LEU 48 HB3 -0.12 0.03 0.07 -0.04 1.64 1.57 1r9tI1 LEU 48 HG -0.22 -0.15 -0.61 -0.04 1.64 0.62 1r9tI1 LEU 48 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 1r9tI1 LEU 48 HD23 -0.38 0.04 -0.06 -0.04 0.89 0.45 1r9tI1 ILE 49 H -0.04 -0.07 0.09 -0.55 8.25 7.68 1r9tI1 ILE 49 HA -0.01 0.13 0.65 -0.75 4.18 4.20 1r9tI1 ILE 49 HB -0.02 -0.07 0.02 -0.04 1.89 1.78 1r9tI1 ILE 49 HG12 -0.01 0.05 0.04 -0.04 1.49 1.53 1r9tI1 ILE 49 HG13 -0.02 0.08 -0.20 -0.04 1.21 1.03 1r9tI1 ILE 49 HG23 0.00 0.00 -0.02 -0.04 0.93 0.87 1r9tI1 ILE 49 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 1r9tI1 THR 50 H 0.00 0.24 0.04 -0.55 8.28 8.00 1r9tI1 THR 50 HA 0.01 0.25 1.26 -0.75 4.39 5.15 1r9tI1 THR 50 HB 0.01 0.05 -0.09 -0.04 4.32 4.24 1r9tI1 THR 50 HG23 0.01 -0.17 -0.06 -0.04 1.22 0.95 1r9tI1 ASN 51 H 0.02 0.18 0.14 -0.55 8.53 8.32 1r9tI1 ASN 51 HA 0.04 0.37 1.30 -0.75 4.76 5.72 1r9tI1 ASN 51 HB2 0.04 0.00 0.15 -0.04 2.88 3.04 1r9tI1 ASN 51 HB3 0.06 -0.03 0.17 -0.04 2.79 2.95 1r9tI1 ASN 51 HD21 0.04 0.03 0.00 -0.04 7.03 7.06 1r9tI1 ASN 51 HD22 0.04 -0.01 0.03 -0.04 7.74 7.76 1r9tI1 ILE 52 H 0.01 0.06 -0.24 -0.55 8.25 7.54 1r9tI1 ILE 52 HA -0.00 -0.01 0.37 -0.75 4.18 3.79 1r9tI1 ILE 52 HB 0.01 0.00 0.05 -0.04 1.89 1.91 1r9tI1 ILE 52 HG12 0.00 0.02 -0.02 -0.04 1.49 1.46 1r9tI1 ILE 52 HG13 -0.00 0.04 -0.16 -0.04 1.21 1.05 1r9tI1 ILE 52 HG23 0.00 -0.00 0.05 -0.04 0.93 0.94 1r9tI1 ILE 52 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.75 1r9tI1 GLY 53 H -0.02 0.10 0.46 -0.55 8.43 8.43 1r9tI1 GLY 53 HA2 -0.03 0.03 0.26 -0.51 4.01 3.75 1r9tI1 GLY 53 HA3 -0.02 0.04 0.34 -0.51 4.01 3.87 1r9tI1 GLU 54 H -0.05 0.08 0.28 -0.55 8.60 8.36 1r9tI1 GLU 54 HA -0.10 -0.11 0.28 -0.75 4.29 3.61 1r9tI1 GLU 54 HB2 -0.07 -0.03 0.30 -0.04 2.09 2.24 1r9tI1 GLU 54 HB3 -0.33 -0.05 0.08 -0.04 1.99 1.64 1r9tI1 GLU 54 HG2 0.19 -0.06 0.08 -0.04 2.34 2.50 1r9tI1 GLU 54 HG3 0.06 0.21 0.21 -0.04 2.34 2.77 1r9tI1 THR 55 H -0.32 -0.04 0.10 -0.55 8.28 7.47 1r9tI1 THR 55 HA -0.17 0.14 0.47 -0.75 4.39 4.08 1r9tI1 THR 55 HB -0.09 -0.13 0.04 -0.04 4.32 4.10 1r9tI1 THR 55 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.98 1r9tI1 ALA 56 H -0.09 0.53 0.06 -0.55 8.40 8.35 1r9tI1 ALA 56 HA -0.07 -0.04 0.16 -0.75 4.34 3.65 1r9tI1 ALA 56 HB3 -0.08 0.01 -0.00 -0.04 1.41 1.30 1r9tI1 GLY 57 H -0.08 0.14 0.04 -0.55 8.43 7.99 1r9tI1 GLY 57 HA2 -0.05 0.03 0.15 -0.51 4.01 3.63 1r9tI1 GLY 57 HA3 -0.08 0.07 0.41 -0.51 4.01 3.90 1r9tI1 VAL 58 H -0.03 0.10 -0.20 -0.55 8.24 7.56 1r9tI1 VAL 58 HA -0.01 0.17 0.75 -0.75 4.13 4.29 1r9tI1 VAL 58 HB 0.03 -0.05 0.02 -0.04 2.12 2.07 1r9tI1 VAL 58 HG13 0.08 0.01 -0.12 -0.04 0.97 0.89 1r9tI1 VAL 58 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 1r9tI1 VAL 59 H 0.01 0.19 0.00 -0.55 8.24 7.89 1r9tI1 VAL 59 HA 0.01 0.16 0.63 -0.75 4.13 4.17 1r9tI1 VAL 59 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 1r9tI1 VAL 59 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.61 1r9tI1 VAL 59 HG23 -0.02 -0.03 -0.80 -0.04 0.95 0.06 1r9tI1 GLN 60 H 0.01 0.18 0.09 -0.55 8.47 8.21 1r9tI1 GLN 60 HA 0.03 0.04 -0.01 -0.75 4.36 3.67 1r9tI1 GLN 60 HB2 0.02 -0.01 0.13 -0.04 2.15 2.24 1r9tI1 GLN 60 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1r9tI1 GLN 60 HG2 0.02 0.01 0.00 -0.04 2.40 2.39 1r9tI1 GLN 60 HG3 0.02 0.05 -0.00 -0.04 2.39 2.42 1r9tI1 GLN 60 HE21 0.04 -0.02 -0.12 -0.04 6.97 6.83 1r9tI1 GLN 60 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 1r9tI1 ASP 61 H 0.00 -0.05 -0.25 -0.55 8.40 7.56 1r9tI1 ASP 61 HA 0.00 0.06 0.18 -0.75 4.63 4.13 1r9tI1 ASP 61 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 1r9tI1 ASP 61 HB3 -0.00 0.01 0.11 -0.04 2.70 2.78 1r9tI1 ILE 62 H 0.00 1.01 -0.09 -0.55 8.25 8.62 1r9tI1 ILE 62 HA -0.01 -0.07 0.23 -0.75 4.18 3.58 1r9tI1 ILE 62 HB 0.02 -0.22 0.11 -0.04 1.89 1.76 1r9tI1 ILE 62 HG12 0.01 0.06 -0.05 -0.04 1.49 1.46 1r9tI1 ILE 62 HG13 -0.04 -0.05 0.11 -0.04 1.21 1.19 1r9tI1 ILE 62 HG23 0.05 -0.05 -0.29 -0.04 0.93 0.60 1r9tI1 ILE 62 HD13 0.01 0.01 0.06 -0.04 0.88 0.91 1r9tI1 GLY 63 H 0.03 0.16 0.03 -0.55 8.43 8.11 1r9tI1 GLY 63 HA2 0.03 0.02 0.43 -0.51 4.01 3.98 1r9tI1 GLY 63 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 1r9tI1 SER 64 H 0.00 0.50 -0.24 -0.55 8.46 8.17 1r9tI1 SER 64 HA 0.00 0.24 0.96 -0.75 4.49 4.95 1r9tI1 SER 64 HB2 0.00 -0.06 -0.01 -0.04 3.95 3.84 1r9tI1 SER 64 HB3 0.00 -0.02 -0.05 -0.04 3.93 3.82 1r9tI1 ASP 65 H -0.01 0.12 -0.03 -0.55 8.40 7.93 1r9tI1 ASP 65 HA -0.02 -0.01 0.46 -0.75 4.63 4.30 1r9tI1 ASP 65 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.68 1r9tI1 ASP 65 HB3 -0.03 0.13 0.12 -0.04 2.70 2.88 1r9tI1 PRO 66 HA -0.03 0.28 0.64 -0.51 4.44 4.83 1r9tI1 PRO 66 HB2 -0.01 -0.04 0.19 -0.04 2.28 2.38 1r9tI1 PRO 66 HB3 -0.01 0.28 0.08 -0.04 2.02 2.32 1r9tI1 PRO 66 HG2 -0.02 -0.01 0.12 -0.04 2.03 2.08 1r9tI1 PRO 66 HG3 -0.01 0.06 0.16 -0.04 2.03 2.19 1r9tI1 PRO 66 HD2 -0.03 0.05 0.21 -0.04 3.68 3.88 1r9tI1 PRO 66 HD3 -0.02 0.08 0.34 -0.04 3.65 4.00 1r9tI1 THR 67 H -0.04 0.04 -0.35 -0.55 8.28 7.39 1r9tI1 THR 67 HA -0.03 0.24 0.59 -0.75 4.39 4.44 1r9tI1 THR 67 HB -0.04 0.01 0.08 -0.04 4.32 4.33 1r9tI1 THR 67 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.06 1r9tI1 LEU 68 H -0.05 0.17 -0.56 -0.55 8.37 7.38 1r9tI1 LEU 68 HA -0.12 0.15 0.65 -0.75 4.35 4.28 1r9tI1 LEU 68 HB2 -0.05 0.21 0.08 -0.04 1.64 1.84 1r9tI1 LEU 68 HB3 -0.09 0.08 0.01 -0.04 1.64 1.60 1r9tI1 LEU 68 HG -0.07 -0.22 -0.09 -0.04 1.64 1.21 1r9tI1 LEU 68 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.87 1r9tI1 LEU 68 HD23 -0.08 0.06 -0.01 -0.04 0.89 0.82 1r9tI1 PRO 69 HA -0.09 0.09 0.48 -0.51 4.44 4.41 1r9tI1 PRO 69 HB2 -0.25 -0.07 -0.22 -0.04 2.28 1.70 1r9tI1 PRO 69 HB3 -0.09 0.03 0.07 -0.04 2.02 1.99 1r9tI1 PRO 69 HG2 -1.56 -0.08 0.03 -0.04 2.03 0.37 1r9tI1 PRO 69 HG3 -0.40 -0.01 0.05 -0.04 2.03 1.63 1r9tI1 PRO 69 HD2 -0.25 0.15 0.38 -0.04 3.68 3.91 1r9tI1 PRO 69 HD3 -0.16 0.36 0.40 -0.04 3.65 4.21 1r9tI1 ARG 70 H 0.01 0.20 0.21 -0.55 8.46 8.32 1r9tI1 ARG 70 HA 0.01 0.14 1.10 -0.75 4.34 4.83 1r9tI1 ARG 70 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.85 1r9tI1 ARG 70 HB3 0.07 -0.02 -0.12 -0.04 1.80 1.69 1r9tI1 ARG 70 HG2 -0.02 0.23 -0.17 -0.04 1.67 1.67 1r9tI1 ARG 70 HG3 -0.02 -0.03 -0.26 -0.04 1.67 1.31 1r9tI1 ARG 70 HD2 0.02 -0.08 -0.00 -0.04 3.22 3.11 1r9tI1 ARG 70 HD3 0.03 -0.07 0.02 -0.04 3.22 3.16 1r9tI1 SER 71 H 0.29 0.10 0.04 -0.55 8.46 8.35 1r9tI1 SER 71 HA 0.20 0.09 0.21 -0.75 4.49 4.23 1r9tI1 SER 71 HB2 0.16 -0.04 -0.16 -0.04 3.95 3.87 1r9tI1 SER 71 HB3 0.39 0.01 -0.07 -0.04 3.93 4.22 1r9tI1 ASP 72 H 0.07 0.11 0.06 -0.55 8.40 8.10 1r9tI1 ASP 72 HA 0.06 0.33 0.73 -0.75 4.63 5.00 1r9tI1 ASP 72 HB2 0.02 0.04 0.18 -0.04 2.71 2.91 1r9tI1 ASP 72 HB3 0.04 0.02 0.01 -0.04 2.70 2.72 1r9tI1 ARG 73 H 0.09 0.09 -0.30 -0.55 8.46 7.80 1r9tI1 ARG 73 HA -0.03 0.27 0.28 -0.75 4.34 4.10 1r9tI1 ARG 73 HB2 0.05 0.05 -0.01 -0.04 1.90 1.95 1r9tI1 ARG 73 HB3 -0.07 -0.03 -0.00 -0.04 1.80 1.65 1r9tI1 ARG 73 HG2 -0.08 -0.01 -0.30 -0.04 1.67 1.23 1r9tI1 ARG 73 HG3 -0.12 -0.08 -0.21 -0.04 1.67 1.22 1r9tI1 ARG 73 HD2 -0.83 -0.04 -0.16 -0.04 3.22 2.15 1r9tI1 ARG 73 HD3 -0.39 0.05 -0.13 -0.04 3.22 2.72 1r9tI1 GLU 74 H -0.11 0.35 0.18 -0.55 8.60 8.48 1r9tI1 GLU 74 HA -0.09 0.21 -0.35 -0.75 4.29 3.31 1r9tI1 GLU 74 HB2 -0.19 -0.18 -0.19 -0.04 2.09 1.48 1r9tI1 GLU 74 HB3 -0.28 0.32 0.10 -0.04 1.99 2.08 1r9tI1 GLU 74 HG2 -0.22 0.12 0.15 -0.04 2.34 2.35 1r9tI1 GLU 74 HG3 -0.17 -0.08 -0.06 -0.04 2.34 1.98 1r9tI1 CYS 75 H -0.01 0.17 0.01 -0.55 8.50 8.12 1r9tI1 CYS 75 HA -1.27 0.23 0.46 -0.75 4.58 3.24 1r9tI1 CYS 75 HB2 0.04 -0.05 0.08 -0.04 2.97 3.00 1r9tI1 CYS 75 HB3 0.06 0.05 0.13 -0.04 2.97 3.17 1r9tI1 PRO 76 HA 0.12 0.16 0.32 -0.51 4.44 4.53 1r9tI1 PRO 76 HB2 0.03 0.04 -0.31 -0.04 2.28 2.00 1r9tI1 PRO 76 HB3 -0.02 0.08 -0.03 -0.04 2.02 2.01 1r9tI1 PRO 76 HG2 -0.07 0.06 -0.05 -0.04 2.03 1.93 1r9tI1 PRO 76 HG3 -0.20 0.11 -0.08 -0.04 2.03 1.82 1r9tI1 PRO 76 HD2 -0.35 0.04 0.08 -0.04 3.68 3.41 1r9tI1 PRO 76 HD3 -0.88 0.26 -0.15 -0.04 3.65 2.84 1r9tI1 LYS 77 H 0.14 0.02 -0.05 -0.55 8.42 7.98 1r9tI1 LYS 77 HA -0.11 0.28 1.01 -0.75 4.32 4.75 1r9tI1 LYS 77 HB2 -0.11 -0.02 0.11 -0.04 1.87 1.81 1r9tI1 LYS 77 HB3 -0.13 0.04 0.14 -0.04 1.79 1.79 1r9tI1 LYS 77 HG2 -0.31 0.04 0.05 -0.04 1.46 1.20 1r9tI1 LYS 77 HG3 -0.92 -0.06 0.06 -0.04 1.46 0.50 1r9tI1 LYS 77 HD2 -0.14 0.03 0.05 -0.04 1.69 1.59 1r9tI1 LYS 77 HD3 -0.13 0.01 0.03 -0.04 1.68 1.55 1r9tI1 LYS 77 HE2 -0.33 -0.01 0.05 -0.04 2.99 2.65 1r9tI1 LYS 77 HE3 -0.20 -0.05 0.05 -0.04 2.99 2.75 1r9tI1 CYS 78 H 0.08 -0.06 -0.25 -0.55 8.50 7.73 1r9tI1 CYS 78 HA -0.02 0.12 -0.94 -0.75 4.58 2.99 1r9tI1 CYS 78 HB2 0.11 -0.08 0.17 -0.04 2.97 3.13 1r9tI1 CYS 78 HB3 0.09 -0.11 0.37 -0.04 2.97 3.29 1r9tI1 HIS 79 H -0.02 0.26 0.13 -0.55 8.41 8.23 1r9tI1 HIS 79 HA -0.01 -0.25 -0.14 -0.75 4.63 3.48 1r9tI1 HIS 79 HB2 -0.01 0.03 0.22 -0.04 3.26 3.47 1r9tI1 HIS 79 HB3 -0.01 0.02 0.13 -0.04 3.20 3.30 1r9tI1 HIS 79 HD2 -0.02 -0.02 0.06 -0.04 6.97 6.95 1r9tI1 HIS 79 HE1 -0.06 -0.04 0.07 -0.04 7.75 7.67 1r9tI1 SER 80 H 0.10 0.21 -0.47 -0.55 8.46 7.76 1r9tI1 SER 80 HA 0.04 0.18 0.28 -0.75 4.49 4.23 1r9tI1 SER 80 HB2 0.06 0.00 -0.24 -0.04 3.95 3.73 1r9tI1 SER 80 HB3 0.06 0.11 0.02 -0.04 3.93 4.08 1r9tI1 ARG 81 H 0.03 0.14 0.08 -0.55 8.46 8.15 1r9tI1 ARG 81 HA 0.04 0.25 0.07 -0.75 4.34 3.94 1r9tI1 ARG 81 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 1r9tI1 ARG 81 HB3 0.03 0.03 0.08 -0.04 1.80 1.90 1r9tI1 ARG 81 HG2 -0.03 0.13 -0.23 -0.04 1.67 1.50 1r9tI1 ARG 81 HG3 -0.02 -0.08 -0.02 -0.04 1.67 1.52 1r9tI1 ARG 81 HD2 -0.01 -0.12 0.00 -0.04 3.22 3.06 1r9tI1 ARG 81 HD3 -0.01 0.28 -0.04 -0.04 3.22 3.41 1r9tI1 GLU 82 H 0.09 0.07 -0.36 -0.55 8.60 7.85 1r9tI1 GLU 82 HA 0.09 0.27 1.22 -0.75 4.29 5.11 1r9tI1 GLU 82 HB2 0.07 -0.20 0.08 -0.04 2.09 1.99 1r9tI1 GLU 82 HB3 0.06 0.14 -0.06 -0.04 1.99 2.09 1r9tI1 GLU 82 HG2 0.06 -0.90 -2.57 -0.04 2.34 -1.12 1r9tI1 GLU 82 HG3 0.05 -0.07 -0.23 -0.04 2.34 2.06 1r9tI1 ASN 83 H 0.10 0.29 0.19 -0.55 8.53 8.57 1r9tI1 ASN 83 HA 0.13 0.41 1.33 -0.75 4.76 5.87 1r9tI1 ASN 83 HB2 0.26 -0.08 -0.17 -0.04 2.88 2.85 1r9tI1 ASN 83 HB3 0.22 -0.04 -0.33 -0.04 2.79 2.60 1r9tI1 ASN 83 HD21 0.15 0.09 -0.50 -0.04 7.03 6.73 1r9tI1 ASN 83 HD22 0.30 0.01 -0.44 -0.04 7.74 7.57 1r9tI1 VAL 84 H 0.06 0.07 0.18 -0.55 8.24 8.00 1r9tI1 VAL 84 HA -0.06 0.20 1.10 -0.75 4.13 4.61 1r9tI1 VAL 84 HB 0.04 -0.13 -1.11 -0.04 2.12 0.88 1r9tI1 VAL 84 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.82 1r9tI1 VAL 84 HG23 -0.03 0.03 0.03 -0.04 0.95 0.93 1r9tI1 PHE 85 H -0.75 0.41 0.30 -0.55 8.34 7.75 1r9tI1 PHE 85 HA -0.95 0.52 1.26 -0.75 4.62 4.69 1r9tI1 PHE 85 HB2 -1.46 -0.06 0.06 -0.04 3.15 1.65 1r9tI1 PHE 85 HB3 -0.94 -0.17 -0.28 -0.04 3.06 1.63 1r9tI1 PHE 85 HD2 -0.17 -0.07 -0.16 -0.04 7.28 6.84 1r9tI1 PHE 85 HE2 -0.03 -0.03 -0.20 -0.04 7.38 7.08 1r9tI1 PHE 85 HZ -0.02 0.01 -0.12 -0.04 7.32 7.15 1r9tI1 PHE 86 H -0.34 0.13 0.35 -0.55 8.34 7.92 1r9tI1 PHE 86 HA 0.10 -0.02 0.43 -0.75 4.62 4.37 1r9tI1 PHE 86 HB2 -0.02 0.03 0.05 -0.04 3.15 3.17 1r9tI1 PHE 86 HB3 -0.13 0.29 0.44 -0.04 3.06 3.62 1r9tI1 PHE 86 HD2 -0.03 0.21 -0.69 -0.04 7.28 6.74 1r9tI1 PHE 86 HE2 -0.12 -0.03 -0.12 -0.04 7.38 7.07 1r9tI1 PHE 86 HZ -0.08 -0.09 -0.11 -0.04 7.32 6.99 1r9tI1 GLN 87 H 0.26 0.13 0.15 -0.55 8.47 8.46 1r9tI1 GLN 87 HA 0.20 0.23 0.42 -0.75 4.36 4.46 1r9tI1 GLN 87 HB2 0.13 -0.05 0.11 -0.04 2.15 2.29 1r9tI1 GLN 87 HB3 0.12 0.12 -0.00 -0.04 2.02 2.21 1r9tI1 GLN 87 HG2 0.04 0.24 -0.18 -0.04 2.40 2.46 1r9tI1 GLN 87 HG3 0.07 -0.15 -0.12 -0.04 2.39 2.15 1r9tI1 GLN 87 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 1r9tI1 GLN 87 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 1r9tI1 SER 88 H 0.39 0.23 0.21 -0.55 8.46 8.75 1r9tI1 SER 88 HA 0.39 0.06 0.46 -0.75 4.49 4.64 1r9tI1 SER 88 HB2 0.37 -0.05 0.16 -0.04 3.95 4.39 1r9tI1 SER 88 HB3 0.17 0.05 0.18 -0.04 3.93 4.29 1r9tI1 GLN 89 H 0.01 0.25 0.26 -0.55 8.47 8.44 1r9tI1 GLN 89 HA -0.00 0.12 0.83 -0.75 4.36 4.56 1r9tI1 GLN 89 HB2 -0.09 0.41 0.04 -0.04 2.15 2.47 1r9tI1 GLN 89 HB3 -0.08 -0.16 0.15 -0.04 2.02 1.90 1r9tI1 GLN 89 HG2 -0.12 0.10 0.17 -0.04 2.40 2.51 1r9tI1 GLN 89 HG3 -0.23 -0.03 -0.09 -0.04 2.39 1.99 1r9tI1 GLN 89 HE21 -0.23 -0.06 -0.05 -0.04 6.97 6.58 1r9tI1 GLN 89 HE22 -0.31 0.03 -0.15 -0.04 7.69 7.22 1r9tI1 GLN 90 H 0.04 -0.02 -0.33 -0.55 8.47 7.61 1r9tI1 GLN 90 HA -0.01 0.19 0.90 -0.75 4.36 4.69 1r9tI1 GLN 90 HB2 0.02 -0.11 -0.27 -0.04 2.15 1.75 1r9tI1 GLN 90 HB3 0.01 -0.05 -0.06 -0.04 2.02 1.88 1r9tI1 GLN 90 HG2 0.00 0.05 -0.34 -0.04 2.40 2.06 1r9tI1 GLN 90 HG3 0.03 -0.02 -0.17 -0.04 2.39 2.19 1r9tI1 GLN 90 HE21 0.00 -0.04 -0.25 -0.04 6.97 6.64 1r9tI1 GLN 90 HE22 -0.00 0.08 -0.33 -0.04 7.69 7.40 1r9tI1 ARG 91 H 0.00 0.14 -0.10 -0.55 8.46 7.95 1r9tI1 ARG 91 HA 0.01 0.22 0.51 -0.75 4.34 4.33 1r9tI1 ARG 91 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.86 1r9tI1 ARG 91 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 1r9tI1 ARG 91 HG2 -0.00 0.06 -0.76 -0.04 1.67 0.92 1r9tI1 ARG 91 HG3 -0.02 -0.00 -0.14 -0.04 1.67 1.47 1r9tI1 ARG 91 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 1r9tI1 ARG 91 HD3 -0.00 -0.05 -0.08 -0.04 3.22 3.04 1r9tI1 ARG 92 H 0.01 0.22 -0.47 -0.55 8.46 7.68 1r9tI1 ARG 92 HA 0.01 0.19 0.86 -0.75 4.34 4.64 1r9tI1 ARG 92 HB2 0.01 0.00 -0.07 -0.04 1.90 1.80 1r9tI1 ARG 92 HB3 0.01 -0.02 -0.12 -0.04 1.80 1.63 1r9tI1 ARG 92 HG2 0.00 -0.06 0.05 -0.04 1.67 1.62 1r9tI1 ARG 92 HG3 0.00 0.04 0.13 -0.04 1.67 1.80 1r9tI1 ARG 92 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.19 1r9tI1 ARG 92 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1r9tI1 LYS 93 H 0.01 0.09 0.13 -0.55 8.42 8.09 1r9tI1 LYS 93 HA 0.01 0.18 0.41 -0.75 4.32 4.17 1r9tI1 LYS 93 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1r9tI1 LYS 93 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 1r9tI1 LYS 93 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 1r9tI1 LYS 93 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1r9tI1 LYS 93 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1r9tI1 LYS 93 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 1r9tI1 LYS 93 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1r9tI1 LYS 93 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1r9tI1 ASP 94 H 0.01 -0.06 0.04 -0.55 8.40 7.84 1r9tI1 ASP 94 HA 0.01 0.20 0.25 -0.75 4.63 4.33 1r9tI1 ASP 94 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 1r9tI1 ASP 94 HB3 0.00 0.00 0.08 -0.04 2.70 2.74 1r9tI1 THR 95 H 0.02 0.47 -0.37 -0.55 8.28 7.84 1r9tI1 THR 95 HA 0.02 0.28 0.51 -0.75 4.39 4.45 1r9tI1 THR 95 HB 0.03 0.16 -0.13 -0.04 4.32 4.34 1r9tI1 THR 95 HG23 0.06 0.03 -0.07 -0.04 1.22 1.20 1r9tI1 SER 96 H 0.04 0.09 0.12 -0.55 8.46 8.16 1r9tI1 SER 96 HA 0.01 0.26 0.19 -0.75 4.49 4.20 1r9tI1 SER 96 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 1r9tI1 SER 96 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1r9tI1 MET 97 H -0.00 0.12 0.17 -0.55 8.47 8.21 1r9tI1 MET 97 HA 0.01 0.14 -0.08 -0.75 4.52 3.85 1r9tI1 MET 97 HB2 -0.00 0.02 0.17 -0.04 2.15 2.30 1r9tI1 MET 97 HB3 -0.01 -0.05 0.16 -0.04 2.03 2.08 1r9tI1 MET 97 HG2 -0.01 -0.03 0.15 -0.04 2.63 2.70 1r9tI1 MET 97 HG3 0.01 0.06 0.07 -0.04 2.56 2.65 1r9tI1 MET 97 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 1r9tI1 VAL 98 H -0.02 0.13 -1.35 -0.55 8.24 6.45 1r9tI1 VAL 98 HA -0.09 0.09 0.12 -0.75 4.13 3.49 1r9tI1 VAL 98 HB -0.19 0.01 0.07 -0.04 2.12 1.97 1r9tI1 VAL 98 HG13 -0.36 0.00 -0.15 -0.04 0.97 0.41 1r9tI1 VAL 98 HG23 -0.07 -0.06 -0.10 -0.04 0.95 0.68 1r9tI1 LEU 99 H -0.16 0.05 0.10 -0.55 8.37 7.82 1r9tI1 LEU 99 HA -0.24 0.54 1.85 -0.75 4.35 5.75 1r9tI1 LEU 99 HB2 -0.08 -0.07 0.04 -0.04 1.64 1.49 1r9tI1 LEU 99 HB3 -0.67 0.01 0.02 -0.04 1.64 0.95 1r9tI1 LEU 99 HG -0.16 -0.02 -0.11 -0.04 1.64 1.30 1r9tI1 LEU 99 HD13 -0.43 0.00 -0.05 -0.04 0.93 0.42 1r9tI1 LEU 99 HD23 -0.10 0.05 -0.11 -0.04 0.89 0.69 1r9tI1 PHE 100 H -0.48 0.33 0.28 -0.55 8.34 7.91 1r9tI1 PHE 100 HA -0.10 0.21 1.02 -0.75 4.62 4.99 1r9tI1 PHE 100 HB2 -0.65 0.06 -0.00 -0.04 3.15 2.51 1r9tI1 PHE 100 HB3 -0.17 0.01 0.02 -0.04 3.06 2.87 1r9tI1 PHE 100 HD2 -0.02 0.18 -0.07 -0.04 7.28 7.34 1r9tI1 PHE 100 HE2 0.06 -0.08 0.00 -0.04 7.38 7.31 1r9tI1 PHE 100 HZ 0.04 -0.06 -0.02 -0.04 7.32 7.24 1r9tI1 PHE 101 H 0.04 0.64 0.42 -0.55 8.34 8.90 1r9tI1 PHE 101 HA -0.42 0.43 1.25 -0.75 4.62 5.12 1r9tI1 PHE 101 HB2 -2.52 -0.07 -0.08 -0.04 3.15 0.44 1r9tI1 PHE 101 HB3 -0.77 -0.08 -0.08 -0.04 3.06 2.09 1r9tI1 PHE 101 HD2 -0.34 0.09 -0.14 -0.04 7.28 6.86 1r9tI1 PHE 101 HE2 -0.23 -0.04 -0.28 -0.04 7.38 6.79 1r9tI1 PHE 101 HZ -0.34 -0.00 -0.15 -0.04 7.32 6.79 1r9tI1 VAL 102 H -0.07 0.40 0.35 -0.55 8.24 8.37 1r9tI1 VAL 102 HA 0.09 0.24 0.84 -0.75 4.13 4.54 1r9tI1 VAL 102 HB 0.09 0.02 0.12 -0.04 2.12 2.31 1r9tI1 VAL 102 HG13 0.11 0.07 -0.19 -0.04 0.97 0.92 1r9tI1 VAL 102 HG23 0.18 0.05 -0.09 -0.04 0.95 1.04 1r9tI1 CYS 103 H 0.24 0.33 0.23 -0.55 8.50 8.76 1r9tI1 CYS 103 HA 0.25 0.20 0.41 -0.75 4.58 4.68 1r9tI1 CYS 103 HB2 0.29 0.03 0.13 -0.04 2.97 3.37 1r9tI1 CYS 103 HB3 0.24 -0.20 0.07 -0.04 2.97 3.04 1r9tI1 LEU 104 H 0.12 0.02 0.35 -0.55 8.37 8.32 1r9tI1 LEU 104 HA 0.08 0.21 0.66 -0.75 4.35 4.55 1r9tI1 LEU 104 HB2 0.08 -0.04 0.07 -0.04 1.64 1.71 1r9tI1 LEU 104 HB3 0.06 0.01 -0.01 -0.04 1.64 1.65 1r9tI1 LEU 104 HG 0.08 0.12 -0.27 -0.04 1.64 1.53 1r9tI1 LEU 104 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1r9tI1 LEU 104 HD23 0.08 -0.02 -1.06 -0.04 0.89 -0.15 1r9tI1 SER 105 H 0.09 -0.07 0.19 -0.55 8.46 8.12 1r9tI1 SER 105 HA 0.05 0.25 0.80 -0.75 4.49 4.84 1r9tI1 SER 105 HB2 0.06 0.06 -0.03 -0.04 3.95 4.00 1r9tI1 SER 105 HB3 0.04 0.07 0.13 -0.04 3.93 4.13 1r9tI1 CYS 106 H 0.10 -0.04 -0.00 -0.55 8.50 8.01 1r9tI1 CYS 106 HA 0.05 0.28 0.55 -0.75 4.58 4.71 1r9tI1 CYS 106 HB2 0.05 0.06 0.18 -0.04 2.97 3.21 1r9tI1 CYS 106 HB3 0.04 0.07 0.08 -0.04 2.97 3.13 1r9tI1 SER 107 H 0.09 0.12 -0.23 -0.55 8.46 7.90 1r9tI1 SER 107 HA 0.11 0.27 0.15 -0.75 4.49 4.26 1r9tI1 SER 107 HB2 0.07 0.08 0.00 -0.04 3.95 4.06 1r9tI1 SER 107 HB3 0.06 -0.03 -0.01 -0.04 3.93 3.91 1r9tI1 HIS 108 H 0.23 -0.17 -0.46 -0.55 8.41 7.46 1r9tI1 HIS 108 HA 0.10 0.18 0.34 -0.75 4.63 4.50 1r9tI1 HIS 108 HB2 0.07 0.02 0.05 -0.04 3.26 3.36 1r9tI1 HIS 108 HB3 0.15 -0.15 0.07 -0.04 3.20 3.23 1r9tI1 HIS 108 HD2 -0.09 -0.35 0.04 -0.04 6.97 6.52 1r9tI1 HIS 108 HE1 0.07 0.13 0.03 -0.04 7.75 7.95 1r9tI1 ILE 109 H 0.35 0.20 0.25 -0.55 8.25 8.50 1r9tI1 ILE 109 HA 0.11 0.47 1.37 -0.75 4.18 5.37 1r9tI1 ILE 109 HB 0.14 -0.07 0.06 -0.04 1.89 1.98 1r9tI1 ILE 109 HG12 0.10 -0.07 -0.10 -0.04 1.49 1.38 1r9tI1 ILE 109 HG13 0.11 0.04 -0.22 -0.04 1.21 1.10 1r9tI1 ILE 109 HG23 0.14 0.03 -0.50 -0.04 0.93 0.56 1r9tI1 ILE 109 HD13 0.14 -0.04 0.02 -0.04 0.88 0.95 1r9tI1 PHE 110 H 0.05 0.89 0.50 -0.55 8.34 9.23 1r9tI1 PHE 110 HA -0.02 0.18 0.49 -0.75 4.62 4.51 1r9tI1 PHE 110 HB2 -0.17 0.02 -0.02 -0.04 3.15 2.95 1r9tI1 PHE 110 HB3 -0.53 -0.10 -0.29 -0.04 3.06 2.10 1r9tI1 PHE 110 HD2 -0.28 0.08 -0.18 -0.04 7.28 6.86 1r9tI1 PHE 110 HE2 -0.34 -0.05 -0.11 -0.04 7.38 6.84 1r9tI1 PHE 110 HZ -0.15 0.01 -0.13 -0.04 7.32 7.00 1r9tI1 THR 111 H 0.18 0.16 0.15 -0.55 8.28 8.22 1r9tI1 THR 111 HA 0.13 0.30 1.34 -0.75 4.39 5.40 1r9tI1 THR 111 HB 0.07 -0.01 -0.05 -0.04 4.32 4.29 1r9tI1 THR 111 HG23 -0.17 -0.02 0.10 -0.04 1.22 1.10 1r9tI1 SER 112 H -0.09 0.45 0.21 -0.55 8.46 8.49 1r9tI1 SER 112 HA -0.02 0.13 0.65 -0.75 4.49 4.50 1r9tI1 SER 112 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 1r9tI1 SER 112 HB3 0.07 0.07 0.07 -0.04 3.93 4.10 1r9tI1 ASP 113 H -0.06 0.09 -0.24 -0.55 8.40 7.64 1r9tI1 ASP 113 HA -0.05 -0.07 0.47 -0.75 4.63 4.23 1r9tI1 ASP 113 HB2 -0.11 -0.06 0.04 -0.04 2.71 2.54 1r9tI1 ASP 113 HB3 -0.06 0.06 0.03 -0.04 2.70 2.70 1r9tI1 GLN 114 H -0.03 -0.04 0.10 -0.55 8.47 7.95 1r9tI1 GLN 114 HA -0.01 0.24 0.80 -0.75 4.36 4.63 1r9tI1 GLN 114 HB2 -0.02 -0.08 0.04 -0.04 2.15 2.05 1r9tI1 GLN 114 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 1r9tI1 GLN 114 HG2 -0.02 0.03 -0.11 -0.04 2.40 2.26 1r9tI1 GLN 114 HG3 -0.03 -0.03 -0.44 -0.04 2.39 1.85 1r9tI1 GLN 114 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 1r9tI1 GLN 114 HE22 -0.04 0.14 -0.08 -0.04 7.69 7.68 1r9tI1 LYS 115 H -0.01 -0.11 -0.01 -0.55 8.42 7.73 1r9tI1 LYS 115 HA -0.00 0.12 0.45 -0.75 4.32 4.13 1r9tI1 LYS 115 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.86 1r9tI1 LYS 115 HB3 -0.00 -0.07 0.17 -0.04 1.79 1.85 1r9tI1 LYS 115 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 1r9tI1 LYS 115 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1r9tI1 LYS 115 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1r9tI1 LYS 115 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1r9tI1 LYS 115 HE2 -0.00 0.02 0.00 -0.04 2.99 2.96 1r9tI1 LYS 115 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.95 1r9tI1 ASN 116 H -0.00 0.03 0.01 -0.55 8.53 8.02 1r9tI1 ASN 116 HA 0.01 -0.06 0.05 -0.75 4.76 4.00 1r9tI1 ASN 116 HB2 0.02 0.03 0.04 -0.04 2.88 2.92 1r9tI1 ASN 116 HB3 0.02 0.06 0.09 -0.04 2.79 2.92 1r9tI1 ASN 116 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 1r9tI1 ASN 116 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 1r9tI1 LYS 117 H 0.02 -0.01 -0.06 -0.55 8.42 7.82 1r9tI1 LYS 117 HA 0.02 0.19 0.56 -0.75 4.32 4.34 1r9tI1 LYS 117 HB2 0.02 -0.04 0.01 -0.04 1.87 1.83 1r9tI1 LYS 117 HB3 0.02 0.05 0.05 -0.04 1.79 1.86 1r9tI1 LYS 117 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 1r9tI1 LYS 117 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1r9tI1 LYS 117 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1r9tI1 LYS 117 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1r9tI1 LYS 117 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1r9tI1 LYS 117 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1r9tI1 ARG 118 H 0.04 0.19 0.04 -0.55 8.46 8.18 1r9tI1 ARG 118 HA 0.05 0.11 0.06 -0.75 4.34 3.81 1r9tI1 ARG 118 HB2 0.09 0.03 0.07 -0.04 1.90 2.05 1r9tI1 ARG 118 HB3 0.09 -0.08 0.03 -0.04 1.80 1.80 1r9tI1 ARG 118 HG2 0.06 0.12 -0.53 -0.04 1.67 1.28 1r9tI1 ARG 118 HG3 0.08 0.02 -0.15 -0.04 1.67 1.58 1r9tI1 ARG 118 HD2 0.22 0.00 -0.04 -0.04 3.22 3.36 1r9tI1 ARG 118 HD3 0.13 -0.07 0.00 -0.04 3.22 3.24 1r9tI1 THR 119 H 0.05 0.05 0.05 -0.55 8.28 7.88 1r9tI1 THR 119 HA 0.07 0.03 -2.07 -0.75 4.39 1.67 1r9tI1 THR 119 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 1r9tI1 THR 119 HG23 0.05 -0.00 0.07 -0.04 1.22 1.29 1r9tI1 GLN 120 H 0.05 0.02 -0.00 -0.55 8.47 7.99 1r9tI1 GLN 120 HA 0.05 -0.03 0.16 -0.75 4.36 3.79 1r9tI1 GLN 120 HB2 0.05 0.07 -0.00 -0.04 2.15 2.22 1r9tI1 GLN 120 HB3 0.06 -0.04 -0.07 -0.04 2.02 1.92 1r9tI1 GLN 120 HG2 0.10 -0.21 -0.72 -0.04 2.40 1.53 1r9tI1 GLN 120 HG3 0.10 0.23 -0.25 -0.04 2.39 2.43 1r9tI1 GLN 120 HE21 0.23 -0.01 -0.02 -0.04 6.97 7.13 1r9tI1 GLN 120 HE22 0.15 -0.01 -0.06 -0.04 7.69 7.73