============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 12 1.000 4.977 5.540 -7.880 -99.200 -91.000 HIS 25 0.900 9.729 9.519 6.434 -99.200 -91.000 TRP 37 1.040 3.014 -7.259 -1.838 -99.200 -91.000 TRP6 37 1.020 0.851 -8.171 -1.904 -99.200 -91.000 TYR 39 0.840 1.080 -3.189 8.305 -99.200 -91.000 HIS 43 0.900 1.650 -5.696 10.503 -99.200 -91.000 HIS 49 0.900 -13.140 -14.911 5.588 -99.200 -91.000 PHE 53 1.000 -10.850 -12.716 -2.551 -99.200 -91.000 TYR 59 0.840 -3.814 -0.199 13.285 -99.200 -91.000 PHE 64 1.000 -4.956 -0.904 1.098 -99.200 -91.000 PHE 71 1.000 -2.867 -11.907 -0.472 -99.200 -91.000 HIS 79 0.900 -1.699 1.964 -9.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uhrA9 GLY 1 HA2 0.03 -0.05 0.17 -0.51 4.01 3.65 1uhrA9 GLY 1 HA3 0.04 -0.04 0.10 -0.51 4.01 3.59 1uhrA9 SER 2 H 0.02 0.21 -0.05 -0.55 8.46 8.10 1uhrA9 SER 2 HA 0.02 0.11 0.87 -0.75 4.49 4.74 1uhrA9 SER 2 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 1uhrA9 SER 2 HB3 0.01 -0.01 0.03 -0.04 3.93 3.91 1uhrA9 SER 3 H 0.02 0.11 0.00 -0.55 8.46 8.05 1uhrA9 SER 3 HA 0.01 -0.04 0.36 -0.75 4.49 4.07 1uhrA9 SER 3 HB2 0.01 -0.06 -0.14 -0.04 3.95 3.72 1uhrA9 SER 3 HB3 0.01 0.20 0.24 -0.04 3.93 4.33 1uhrA9 GLY 4 H 0.01 0.10 -0.06 -0.55 8.43 7.94 1uhrA9 GLY 4 HA2 0.01 0.20 0.73 -0.51 4.01 4.44 1uhrA9 GLY 4 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 1uhrA9 SER 5 H 0.01 0.14 0.14 -0.55 8.46 8.21 1uhrA9 SER 5 HA 0.01 0.22 0.98 -0.75 4.49 4.95 1uhrA9 SER 5 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 1uhrA9 SER 5 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 1uhrA9 SER 6 H 0.01 0.17 0.19 -0.55 8.46 8.27 1uhrA9 SER 6 HA 0.01 0.22 0.93 -0.75 4.49 4.90 1uhrA9 SER 6 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.89 1uhrA9 SER 6 HB3 0.01 0.01 -0.01 -0.04 3.93 3.89 1uhrA9 GLY 7 H 0.00 0.05 0.02 -0.55 8.43 7.96 1uhrA9 GLY 7 HA2 0.00 -0.07 0.38 -0.51 4.01 3.81 1uhrA9 GLY 7 HA3 0.00 0.18 0.66 -0.51 4.01 4.34 1uhrA9 GLN 8 H -0.00 0.05 0.11 -0.55 8.47 8.07 1uhrA9 GLN 8 HA -0.01 0.02 0.40 -0.75 4.36 4.01 1uhrA9 GLN 8 HB2 -0.01 0.02 -0.21 -0.04 2.15 1.91 1uhrA9 GLN 8 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1uhrA9 GLN 8 HG2 -0.01 0.04 0.04 -0.04 2.40 2.42 1uhrA9 GLN 8 HG3 -0.01 -0.07 0.09 -0.04 2.39 2.36 1uhrA9 GLN 8 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1uhrA9 GLN 8 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1uhrA9 PRO 9 HA -0.00 0.16 0.45 -0.51 4.44 4.53 1uhrA9 PRO 9 HB2 0.01 0.10 0.06 -0.04 2.28 2.41 1uhrA9 PRO 9 HB3 0.01 -0.04 0.06 -0.04 2.02 2.02 1uhrA9 PRO 9 HG2 0.00 0.07 0.00 -0.04 2.03 2.07 1uhrA9 PRO 9 HG3 0.01 -0.03 0.03 -0.04 2.03 1.99 1uhrA9 PRO 9 HD2 -0.01 0.12 0.13 -0.04 3.68 3.88 1uhrA9 PRO 9 HD3 -0.00 -0.06 0.07 -0.04 3.65 3.61 1uhrA9 PRO 10 HA -0.15 0.18 0.49 -0.51 4.44 4.46 1uhrA9 PRO 10 HB2 -0.18 -0.04 0.01 -0.04 2.28 2.03 1uhrA9 PRO 10 HB3 -0.11 0.09 0.09 -0.04 2.02 2.05 1uhrA9 PRO 10 HG2 0.12 -0.16 0.12 -0.04 2.03 2.07 1uhrA9 PRO 10 HG3 0.07 0.10 0.09 -0.04 2.03 2.25 1uhrA9 PRO 10 HD2 0.03 0.01 0.22 -0.04 3.68 3.90 1uhrA9 PRO 10 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 1uhrA9 GLN 11 H -0.43 0.21 0.02 -0.55 8.47 7.71 1uhrA9 GLN 11 HA -0.03 0.16 0.35 -0.75 4.36 4.08 1uhrA9 GLN 11 HB2 -0.09 -0.01 -0.17 -0.04 2.15 1.84 1uhrA9 GLN 11 HB3 -0.05 0.03 -0.16 -0.04 2.02 1.80 1uhrA9 GLN 11 HG2 0.01 -0.17 -0.29 -0.04 2.40 1.91 1uhrA9 GLN 11 HG3 -0.02 0.13 -0.32 -0.04 2.39 2.14 1uhrA9 GLN 11 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 1uhrA9 GLN 11 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 1uhrA9 PHE 12 H 0.25 0.42 0.22 -0.55 8.34 8.67 1uhrA9 PHE 12 HA 0.01 0.21 0.90 -0.75 4.62 4.98 1uhrA9 PHE 12 HB2 -0.01 -0.05 -0.03 -0.04 3.15 3.02 1uhrA9 PHE 12 HB3 -0.00 0.09 -0.05 -0.04 3.06 3.06 1uhrA9 PHE 12 HD2 0.02 0.07 -0.16 -0.04 7.28 7.17 1uhrA9 PHE 12 HE2 0.04 -0.06 -0.04 -0.04 7.38 7.27 1uhrA9 PHE 12 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 1uhrA9 LYS 13 H 0.11 1.04 0.40 -0.55 8.42 9.41 1uhrA9 LYS 13 HA 0.05 0.08 0.75 -0.75 4.32 4.44 1uhrA9 LYS 13 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.78 1uhrA9 LYS 13 HB3 0.03 -0.08 -0.07 -0.04 1.79 1.63 1uhrA9 LYS 13 HG2 0.02 0.16 -0.01 -0.04 1.46 1.59 1uhrA9 LYS 13 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1uhrA9 LYS 13 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 1uhrA9 LYS 13 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 1uhrA9 LYS 13 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 1uhrA9 LYS 13 HE3 0.01 -0.02 -0.17 -0.04 2.99 2.78 1uhrA9 LEU 14 H 0.03 0.46 0.40 -0.55 8.37 8.71 1uhrA9 LEU 14 HA -0.03 0.19 0.76 -0.75 4.35 4.51 1uhrA9 LEU 14 HB2 -0.02 0.30 0.28 -0.04 1.64 2.15 1uhrA9 LEU 14 HB3 -0.06 -0.25 0.05 -0.04 1.64 1.34 1uhrA9 LEU 14 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 1uhrA9 LEU 14 HD13 -0.05 -0.06 -0.06 -0.04 0.93 0.72 1uhrA9 LEU 14 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.62 1uhrA9 ASP 15 H -0.08 0.18 0.33 -0.55 8.40 8.28 1uhrA9 ASP 15 HA -0.05 0.23 0.39 -0.75 4.63 4.45 1uhrA9 ASP 15 HB2 -0.13 0.03 0.29 -0.04 2.71 2.85 1uhrA9 ASP 15 HB3 -0.10 -0.46 0.12 -0.04 2.70 2.22 1uhrA9 PRO 16 HA -0.04 0.18 0.52 -0.51 4.44 4.60 1uhrA9 PRO 16 HB2 -0.03 0.03 0.02 -0.04 2.28 2.25 1uhrA9 PRO 16 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 1uhrA9 PRO 16 HG2 -0.04 0.04 0.06 -0.04 2.03 2.06 1uhrA9 PRO 16 HG3 -0.03 0.09 0.08 -0.04 2.03 2.14 1uhrA9 PRO 16 HD2 -0.06 0.06 0.25 -0.04 3.68 3.89 1uhrA9 PRO 16 HD3 -0.04 0.24 0.24 -0.04 3.65 4.05 1uhrA9 ARG 17 H -0.08 0.08 -0.19 -0.55 8.46 7.72 1uhrA9 ARG 17 HA -0.07 0.26 0.75 -0.75 4.34 4.52 1uhrA9 ARG 17 HB2 -0.10 -0.01 -0.01 -0.04 1.90 1.75 1uhrA9 ARG 17 HB3 -0.07 0.02 -0.01 -0.04 1.80 1.70 1uhrA9 ARG 17 HG2 -0.05 0.04 -0.05 -0.04 1.67 1.56 1uhrA9 ARG 17 HG3 -0.06 -0.10 -0.12 -0.04 1.67 1.35 1uhrA9 ARG 17 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.14 1uhrA9 ARG 17 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.19 1uhrA9 LEU 18 H -0.10 0.02 -0.22 -0.55 8.37 7.52 1uhrA9 LEU 18 HA -0.13 0.15 0.75 -0.75 4.35 4.37 1uhrA9 LEU 18 HB2 -0.18 0.01 0.07 -0.04 1.64 1.51 1uhrA9 LEU 18 HB3 -0.13 0.08 0.07 -0.04 1.64 1.63 1uhrA9 LEU 18 HG -0.17 -0.07 -0.01 -0.04 1.64 1.35 1uhrA9 LEU 18 HD13 -0.22 0.01 -0.04 -0.04 0.93 0.64 1uhrA9 LEU 18 HD23 -0.18 0.02 -0.03 -0.04 0.89 0.65 1uhrA9 ALA 19 H -0.08 0.77 -0.06 -0.55 8.40 8.48 1uhrA9 ALA 19 HA -0.09 0.09 0.22 -0.75 4.34 3.81 1uhrA9 ALA 19 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.30 1uhrA9 ARG 20 H -0.08 0.00 -1.06 -0.55 8.46 6.77 1uhrA9 ARG 20 HA -0.09 0.17 0.61 -0.75 4.34 4.27 1uhrA9 ARG 20 HB2 -0.06 -0.01 -0.04 -0.04 1.90 1.75 1uhrA9 ARG 20 HB3 -0.06 0.04 -0.08 -0.04 1.80 1.65 1uhrA9 ARG 20 HG2 -0.07 0.09 -0.00 -0.04 1.67 1.65 1uhrA9 ARG 20 HG3 -0.08 -0.08 -0.31 -0.04 1.67 1.16 1uhrA9 ARG 20 HD2 -0.09 0.01 -0.40 -0.04 3.22 2.69 1uhrA9 ARG 20 HD3 -0.08 -0.04 -0.20 -0.04 3.22 2.87 1uhrA9 LEU 21 H -0.08 -0.02 -0.31 -0.55 8.37 7.42 1uhrA9 LEU 21 HA -0.00 0.04 0.40 -0.75 4.35 4.03 1uhrA9 LEU 21 HB2 -0.11 0.28 0.34 -0.04 1.64 2.11 1uhrA9 LEU 21 HB3 -0.17 -0.10 0.19 -0.04 1.64 1.53 1uhrA9 LEU 21 HG -0.21 0.02 -0.06 -0.04 1.64 1.35 1uhrA9 LEU 21 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 1uhrA9 LEU 21 HD23 -0.22 -0.04 -0.07 -0.04 0.89 0.52 1uhrA9 LEU 22 H -0.08 0.40 0.00 -0.55 8.37 8.15 1uhrA9 LEU 22 HA 0.11 0.15 0.55 -0.75 4.35 4.41 1uhrA9 LEU 22 HB2 -0.04 -0.08 -0.06 -0.04 1.64 1.42 1uhrA9 LEU 22 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 1uhrA9 LEU 22 HG -0.16 -0.03 -0.02 -0.04 1.64 1.39 1uhrA9 LEU 22 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.64 1uhrA9 LEU 22 HD23 -0.19 0.02 -0.17 -0.04 0.89 0.51 1uhrA9 GLY 23 H -0.07 0.13 -0.48 -0.55 8.43 7.46 1uhrA9 GLY 23 HA2 -0.14 0.18 0.29 -0.51 4.01 3.83 1uhrA9 GLY 23 HA3 -0.06 0.10 0.55 -0.51 4.01 4.10 1uhrA9 ILE 24 H -0.08 -0.02 -0.19 -0.55 8.25 7.42 1uhrA9 ILE 24 HA -0.03 0.14 0.75 -0.75 4.18 4.29 1uhrA9 ILE 24 HB -0.02 -0.06 -0.01 -0.04 1.89 1.76 1uhrA9 ILE 24 HG12 0.03 0.05 -0.14 -0.04 1.49 1.39 1uhrA9 ILE 24 HG13 0.01 0.07 -0.29 -0.04 1.21 0.96 1uhrA9 ILE 24 HG23 0.03 -0.00 -0.27 -0.04 0.93 0.64 1uhrA9 ILE 24 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1uhrA9 HIS 25 H -0.05 0.23 0.06 -0.55 8.41 8.10 1uhrA9 HIS 25 HA -0.00 0.07 0.35 -0.75 4.63 4.29 1uhrA9 HIS 25 HB2 0.00 -0.06 0.15 -0.04 3.26 3.32 1uhrA9 HIS 25 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 1uhrA9 HIS 25 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1uhrA9 HIS 25 HE1 0.01 -0.00 0.05 -0.04 7.75 7.76 1uhrA9 THR 26 H 0.13 0.12 -0.09 -0.55 8.28 7.89 1uhrA9 THR 26 HA 0.06 0.21 0.67 -0.75 4.39 4.58 1uhrA9 THR 26 HB 0.05 -0.08 -0.02 -0.04 4.32 4.23 1uhrA9 THR 26 HG23 0.02 0.00 -0.40 -0.04 1.22 0.80 1uhrA9 GLN 27 H 0.08 0.32 0.10 -0.55 8.47 8.42 1uhrA9 GLN 27 HA 0.05 0.24 0.88 -0.75 4.36 4.78 1uhrA9 GLN 27 HB2 0.05 -0.01 -0.15 -0.04 2.15 1.99 1uhrA9 GLN 27 HB3 0.06 -0.05 0.01 -0.04 2.02 2.00 1uhrA9 GLN 27 HG2 0.05 0.02 -0.04 -0.04 2.40 2.38 1uhrA9 GLN 27 HG3 0.05 -0.08 0.10 -0.04 2.39 2.42 1uhrA9 GLN 27 HE21 0.04 -0.07 0.05 -0.04 6.97 6.95 1uhrA9 GLN 27 HE22 0.04 0.02 0.05 -0.04 7.69 7.76 1uhrA9 THR 28 H 0.08 0.05 0.12 -0.55 8.28 7.98 1uhrA9 THR 28 HA 0.18 0.23 0.48 -0.75 4.39 4.52 1uhrA9 THR 28 HB 0.11 0.00 0.17 -0.04 4.32 4.55 1uhrA9 THR 28 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 1uhrA9 ARG 29 H 0.27 0.25 0.15 -0.55 8.46 8.57 1uhrA9 ARG 29 HA -0.02 0.16 0.56 -0.75 4.34 4.29 1uhrA9 ARG 29 HB2 0.26 0.04 0.15 -0.04 1.90 2.31 1uhrA9 ARG 29 HB3 0.07 0.09 0.07 -0.04 1.80 1.98 1uhrA9 ARG 29 HG2 -0.11 -0.01 0.00 -0.04 1.67 1.51 1uhrA9 ARG 29 HG3 -0.37 -0.02 0.06 -0.04 1.67 1.30 1uhrA9 ARG 29 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1uhrA9 ARG 29 HD3 -0.09 0.05 0.01 -0.04 3.22 3.14 1uhrA9 PRO 30 HA 0.08 0.13 0.49 -0.51 4.44 4.63 1uhrA9 PRO 30 HB2 0.05 0.06 0.04 -0.04 2.28 2.39 1uhrA9 PRO 30 HB3 0.06 0.10 0.11 -0.04 2.02 2.25 1uhrA9 PRO 30 HG2 0.06 0.06 0.03 -0.04 2.03 2.14 1uhrA9 PRO 30 HG3 0.07 0.14 0.09 -0.04 2.03 2.28 1uhrA9 PRO 30 HD2 0.11 -0.03 0.14 -0.04 3.68 3.86 1uhrA9 PRO 30 HD3 0.12 0.18 0.24 -0.04 3.65 4.15 1uhrA9 VAL 31 H 0.07 0.02 -0.88 -0.55 8.24 6.90 1uhrA9 VAL 31 HA 0.06 0.22 0.75 -0.75 4.13 4.41 1uhrA9 VAL 31 HB 0.07 -0.11 0.03 -0.04 2.12 2.06 1uhrA9 VAL 31 HG13 0.05 0.03 -0.04 -0.04 0.97 0.97 1uhrA9 VAL 31 HG23 0.05 0.02 -0.08 -0.04 0.95 0.89 1uhrA9 ILE 32 H 0.04 0.21 -0.24 -0.55 8.25 7.71 1uhrA9 ILE 32 HA 0.01 0.13 0.64 -0.75 4.18 4.20 1uhrA9 ILE 32 HB -0.03 0.04 0.17 -0.04 1.89 2.03 1uhrA9 ILE 32 HG12 0.02 -0.02 -0.10 -0.04 1.49 1.34 1uhrA9 ILE 32 HG13 0.05 -0.15 -0.16 -0.04 1.21 0.91 1uhrA9 ILE 32 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.63 1uhrA9 ILE 32 HD13 0.09 0.01 -0.24 -0.04 0.88 0.69 1uhrA9 ILE 33 H -0.01 0.67 0.16 -0.55 8.25 8.52 1uhrA9 ILE 33 HA -0.19 0.02 0.31 -0.75 4.18 3.57 1uhrA9 ILE 33 HB 0.04 0.29 0.19 -0.04 1.89 2.37 1uhrA9 ILE 33 HG12 0.16 -0.03 0.02 -0.04 1.49 1.60 1uhrA9 ILE 33 HG13 -0.08 -0.02 0.04 -0.04 1.21 1.11 1uhrA9 ILE 33 HG23 0.31 -0.04 -0.14 -0.04 0.93 1.02 1uhrA9 ILE 33 HD13 0.19 0.01 -0.01 -0.04 0.88 1.02 1uhrA9 GLN 34 H 0.13 0.13 -0.71 -0.55 8.47 7.47 1uhrA9 GLN 34 HA 0.42 0.04 0.38 -0.75 4.36 4.45 1uhrA9 GLN 34 HB2 0.10 0.06 -0.02 -0.04 2.15 2.25 1uhrA9 GLN 34 HB3 0.12 -0.00 -0.05 -0.04 2.02 2.05 1uhrA9 GLN 34 HG2 0.17 -0.14 -0.04 -0.04 2.40 2.35 1uhrA9 GLN 34 HG3 0.09 0.31 0.10 -0.04 2.39 2.85 1uhrA9 GLN 34 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 1uhrA9 GLN 34 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 1uhrA9 ALA 35 H 0.07 0.33 -0.18 -0.55 8.40 8.07 1uhrA9 ALA 35 HA 0.08 0.01 0.31 -0.75 4.34 3.99 1uhrA9 ALA 35 HB3 0.03 0.06 0.11 -0.04 1.41 1.58 1uhrA9 LEU 36 H -0.05 0.64 -0.53 -0.55 8.37 7.88 1uhrA9 LEU 36 HA -0.07 0.02 0.43 -0.75 4.35 3.98 1uhrA9 LEU 36 HB2 -0.19 -0.02 -0.03 -0.04 1.64 1.35 1uhrA9 LEU 36 HB3 -0.39 0.17 0.07 -0.04 1.64 1.44 1uhrA9 LEU 36 HG -0.33 -0.07 -0.18 -0.04 1.64 1.02 1uhrA9 LEU 36 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 1uhrA9 LEU 36 HD23 -0.54 0.00 -0.08 -0.04 0.89 0.23 1uhrA9 TRP 37 H -0.06 0.63 0.12 -0.55 7.97 8.11 1uhrA9 TRP 37 HA -0.01 -0.06 0.42 -0.75 4.62 4.22 1uhrA9 TRP 37 HB2 -0.02 0.07 0.24 -0.04 3.23 3.48 1uhrA9 TRP 37 HB3 -0.06 -0.06 0.04 -0.04 3.23 3.11 1uhrA9 TRP 37 HD1 -0.03 -0.15 -0.53 -0.04 7.22 6.46 1uhrA9 TRP 37 HE1 -0.05 -0.06 -0.06 -0.04 10.20 9.99 1uhrA9 TRP 37 HE3 -0.16 -0.05 0.04 -0.04 7.59 7.38 1uhrA9 TRP 37 HZ2 -0.05 0.01 0.03 -0.04 7.44 7.39 1uhrA9 TRP 37 HZ3 -0.33 -0.02 -0.01 -0.04 7.13 6.73 1uhrA9 TRP 37 HH2 0.06 0.08 0.13 -0.04 7.19 7.42 1uhrA9 GLN 38 H 0.20 0.90 -0.26 -0.55 8.47 8.76 1uhrA9 GLN 38 HA 0.14 -0.02 0.35 -0.75 4.36 4.08 1uhrA9 GLN 38 HB2 0.12 -0.01 -0.04 -0.04 2.15 2.18 1uhrA9 GLN 38 HB3 0.13 0.17 -0.00 -0.04 2.02 2.27 1uhrA9 GLN 38 HG2 0.08 0.01 0.02 -0.04 2.40 2.46 1uhrA9 GLN 38 HG3 0.08 -0.05 0.14 -0.04 2.39 2.52 1uhrA9 GLN 38 HE21 0.07 0.01 -0.05 -0.04 6.97 6.96 1uhrA9 GLN 38 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 1uhrA9 TYR 39 H 0.20 0.65 -0.77 -0.55 8.29 7.82 1uhrA9 TYR 39 HA 0.06 0.10 0.72 -0.75 4.56 4.68 1uhrA9 TYR 39 HB2 -0.10 0.11 0.25 -0.04 3.06 3.29 1uhrA9 TYR 39 HB3 -0.14 -0.02 0.17 -0.04 2.98 2.95 1uhrA9 TYR 39 HD2 -0.22 0.03 -0.11 -0.04 7.15 6.81 1uhrA9 TYR 39 HE2 -0.09 0.06 -0.06 -0.04 6.85 6.72 1uhrA9 ILE 40 H 0.19 0.44 0.13 -0.55 8.25 8.47 1uhrA9 ILE 40 HA 0.17 0.01 0.41 -0.75 4.18 4.02 1uhrA9 ILE 40 HB 0.28 0.10 0.10 -0.04 1.89 2.33 1uhrA9 ILE 40 HG12 0.11 0.01 -0.10 -0.04 1.49 1.47 1uhrA9 ILE 40 HG13 0.09 -0.02 -0.06 -0.04 1.21 1.18 1uhrA9 ILE 40 HG23 0.37 -0.04 -0.12 -0.04 0.93 1.10 1uhrA9 ILE 40 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.70 1uhrA9 LYS 41 H 0.17 0.37 -0.38 -0.55 8.42 8.03 1uhrA9 LYS 41 HA 0.10 0.10 0.64 -0.75 4.32 4.41 1uhrA9 LYS 41 HB2 0.11 0.06 0.09 -0.04 1.87 2.09 1uhrA9 LYS 41 HB3 0.06 0.00 -0.03 -0.04 1.79 1.77 1uhrA9 LYS 41 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1uhrA9 LYS 41 HG3 0.10 0.05 -0.04 -0.04 1.46 1.54 1uhrA9 LYS 41 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1uhrA9 LYS 41 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1uhrA9 LYS 41 HE2 0.00 -0.01 -0.11 -0.04 2.99 2.84 1uhrA9 LYS 41 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.80 1uhrA9 THR 42 H 0.13 0.31 -0.21 -0.55 8.28 7.95 1uhrA9 THR 42 HA 0.02 0.09 0.59 -0.75 4.39 4.33 1uhrA9 THR 42 HB 0.15 0.20 0.34 -0.04 4.32 4.96 1uhrA9 THR 42 HG23 -0.13 -0.03 0.00 -0.04 1.22 1.03 1uhrA9 HIS 43 H 0.25 0.81 0.06 -0.55 8.41 8.98 1uhrA9 HIS 43 HA -0.09 0.10 0.54 -0.75 4.63 4.42 1uhrA9 HIS 43 HB2 -0.04 0.02 0.04 -0.04 3.26 3.23 1uhrA9 HIS 43 HB3 -0.09 -0.09 0.12 -0.04 3.20 3.09 1uhrA9 HIS 43 HD2 -0.21 -0.08 0.03 -0.04 6.97 6.66 1uhrA9 HIS 43 HE1 -0.60 0.04 0.03 -0.04 7.75 7.18 1uhrA9 LYS 44 H 0.09 0.05 -1.24 -0.55 8.42 6.76 1uhrA9 LYS 44 HA 0.09 0.13 0.34 -0.75 4.32 4.12 1uhrA9 LYS 44 HB2 0.02 0.04 -0.11 -0.04 1.87 1.78 1uhrA9 LYS 44 HB3 0.04 -0.06 0.15 -0.04 1.79 1.88 1uhrA9 LYS 44 HG2 0.04 0.35 -0.02 -0.04 1.46 1.79 1uhrA9 LYS 44 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 1uhrA9 LYS 44 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1uhrA9 LYS 44 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 1uhrA9 LYS 44 HE2 0.05 -0.05 0.07 -0.04 2.99 3.02 1uhrA9 LYS 44 HE3 0.04 0.17 0.12 -0.04 2.99 3.28 1uhrA9 LEU 45 H 0.13 0.24 -0.05 -0.55 8.37 8.14 1uhrA9 LEU 45 HA 0.05 0.21 0.62 -0.75 4.35 4.48 1uhrA9 LEU 45 HB2 0.12 -0.13 0.02 -0.04 1.64 1.61 1uhrA9 LEU 45 HB3 0.05 0.19 0.10 -0.04 1.64 1.93 1uhrA9 LEU 45 HG 0.15 0.04 -0.19 -0.04 1.64 1.60 1uhrA9 LEU 45 HD13 0.17 -0.06 -0.05 -0.04 0.93 0.95 1uhrA9 LEU 45 HD23 0.05 0.07 0.03 -0.04 0.89 0.99 1uhrA9 GLN 46 H 0.12 0.08 -0.43 -0.55 8.47 7.69 1uhrA9 GLN 46 HA 0.16 -0.03 0.40 -0.75 4.36 4.13 1uhrA9 GLN 46 HB2 0.16 -0.01 0.07 -0.04 2.15 2.32 1uhrA9 GLN 46 HB3 0.09 0.04 -0.08 -0.04 2.02 2.03 1uhrA9 GLN 46 HG2 0.31 0.04 0.09 -0.04 2.40 2.80 1uhrA9 GLN 46 HG3 0.33 -0.06 0.03 -0.04 2.39 2.65 1uhrA9 GLN 46 HE21 0.31 0.20 0.14 -0.04 6.97 7.58 1uhrA9 GLN 46 HE22 0.13 -0.11 0.14 -0.04 7.69 7.81 1uhrA9 ASP 47 H -0.11 0.38 0.22 -0.55 8.40 8.35 1uhrA9 ASP 47 HA -0.19 0.12 0.46 -0.75 4.63 4.27 1uhrA9 ASP 47 HB2 -0.15 -0.09 -0.37 -0.04 2.71 2.06 1uhrA9 ASP 47 HB3 -0.09 0.06 -0.15 -0.04 2.70 2.48 1uhrA9 PRO 48 HA 0.01 0.17 0.46 -0.51 4.44 4.57 1uhrA9 PRO 48 HB2 0.11 -0.01 0.02 -0.04 2.28 2.35 1uhrA9 PRO 48 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1uhrA9 PRO 48 HG2 0.08 -0.03 0.05 -0.04 2.03 2.10 1uhrA9 PRO 48 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1uhrA9 PRO 48 HD2 -0.63 -0.06 0.22 -0.04 3.68 3.18 1uhrA9 PRO 48 HD3 -0.16 0.32 0.29 -0.04 3.65 4.05 1uhrA9 HIS 49 H -0.30 -0.04 -0.27 -0.55 8.41 7.26 1uhrA9 HIS 49 HA -0.04 0.15 0.59 -0.75 4.63 4.58 1uhrA9 HIS 49 HB2 -0.15 -0.09 0.02 -0.04 3.26 2.99 1uhrA9 HIS 49 HB3 -0.10 0.02 0.02 -0.04 3.20 3.09 1uhrA9 HIS 49 HD2 -0.13 -0.02 -0.03 -0.04 6.97 6.74 1uhrA9 HIS 49 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.71 1uhrA9 GLU 50 H -0.05 -0.04 -0.10 -0.55 8.60 7.86 1uhrA9 GLU 50 HA 0.04 0.30 0.90 -0.75 4.29 4.78 1uhrA9 GLU 50 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 1uhrA9 GLU 50 HB3 0.29 -0.34 0.21 -0.04 1.99 2.11 1uhrA9 GLU 50 HG2 -0.09 0.11 -0.26 -0.04 2.34 2.05 1uhrA9 GLU 50 HG3 -0.48 0.01 -0.06 -0.04 2.34 1.77 1uhrA9 ARG 51 H 0.13 -0.03 0.22 -0.55 8.46 8.22 1uhrA9 ARG 51 HA 0.10 0.41 1.01 -0.75 4.34 5.11 1uhrA9 ARG 51 HB2 0.09 -0.05 0.03 -0.04 1.90 1.93 1uhrA9 ARG 51 HB3 0.10 0.05 0.09 -0.04 1.80 2.00 1uhrA9 ARG 51 HG2 0.06 -0.08 -0.36 -0.04 1.67 1.25 1uhrA9 ARG 51 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.64 1uhrA9 ARG 51 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 1uhrA9 ARG 51 HD3 0.06 0.14 -0.09 -0.04 3.22 3.28 1uhrA9 GLU 52 H 0.17 -0.11 0.20 -0.55 8.60 8.31 1uhrA9 GLU 52 HA 0.31 0.28 0.85 -0.75 4.29 4.98 1uhrA9 GLU 52 HB2 0.01 -0.02 0.16 -0.04 2.09 2.19 1uhrA9 GLU 52 HB3 0.08 0.05 0.09 -0.04 1.99 2.17 1uhrA9 GLU 52 HG2 -0.28 0.03 -0.20 -0.04 2.34 1.86 1uhrA9 GLU 52 HG3 -0.23 0.01 -0.02 -0.04 2.34 2.06 1uhrA9 PHE 53 H 0.15 -0.07 -0.11 -0.55 8.34 7.76 1uhrA9 PHE 53 HA -0.40 0.14 0.94 -0.75 4.62 4.55 1uhrA9 PHE 53 HB2 -0.18 -0.11 -0.02 -0.04 3.15 2.81 1uhrA9 PHE 53 HB3 -0.21 0.07 -0.01 -0.04 3.06 2.87 1uhrA9 PHE 53 HD2 -0.08 -0.09 -0.22 -0.04 7.28 6.85 1uhrA9 PHE 53 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.26 1uhrA9 PHE 53 HZ -0.01 0.05 -0.06 -0.04 7.32 7.25 1uhrA9 VAL 54 H -0.19 0.58 0.26 -0.55 8.24 8.35 1uhrA9 VAL 54 HA -0.19 -0.03 0.79 -0.75 4.13 3.94 1uhrA9 VAL 54 HB -0.20 0.06 -0.17 -0.04 2.12 1.77 1uhrA9 VAL 54 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.42 1uhrA9 VAL 54 HG23 0.04 0.04 -0.39 -0.04 0.95 0.59 1uhrA9 LEU 55 H -0.09 0.47 0.11 -0.55 8.37 8.31 1uhrA9 LEU 55 HA -0.08 0.23 0.86 -0.75 4.35 4.61 1uhrA9 LEU 55 HB2 -0.08 0.10 0.13 -0.04 1.64 1.74 1uhrA9 LEU 55 HB3 -0.06 0.05 0.04 -0.04 1.64 1.63 1uhrA9 LEU 55 HG -0.28 -0.09 0.08 -0.04 1.64 1.31 1uhrA9 LEU 55 HD13 -0.18 -0.00 0.02 -0.04 0.93 0.73 1uhrA9 LEU 55 HD23 -0.16 0.03 -0.05 -0.04 0.89 0.67 1uhrA9 CYS 56 H -0.06 0.36 0.20 -0.55 8.50 8.45 1uhrA9 CYS 56 HA -0.04 -0.02 0.44 -0.75 4.58 4.20 1uhrA9 CYS 56 HB2 -0.02 0.22 0.00 -0.04 2.97 3.13 1uhrA9 CYS 56 HB3 0.04 -0.19 -0.24 -0.04 2.97 2.53 1uhrA9 ASP 57 H 0.02 0.07 0.17 -0.55 8.40 8.11 1uhrA9 ASP 57 HA -0.03 0.22 0.32 -0.75 4.63 4.38 1uhrA9 ASP 57 HB2 0.02 0.04 0.16 -0.04 2.71 2.90 1uhrA9 ASP 57 HB3 -0.19 -0.20 0.06 -0.04 2.70 2.33 1uhrA9 LYS 58 H -0.15 0.20 0.14 -0.55 8.42 8.04 1uhrA9 LYS 58 HA 0.01 0.14 0.34 -0.75 4.32 4.06 1uhrA9 LYS 58 HB2 -0.03 0.06 0.12 -0.04 1.87 1.99 1uhrA9 LYS 58 HB3 -0.18 -0.04 0.16 -0.04 1.79 1.68 1uhrA9 LYS 58 HG2 0.17 0.02 -0.38 -0.04 1.46 1.24 1uhrA9 LYS 58 HG3 0.07 0.04 -0.03 -0.04 1.46 1.50 1uhrA9 LYS 58 HD2 0.14 0.01 0.00 -0.04 1.69 1.80 1uhrA9 LYS 58 HD3 0.49 -0.02 -0.06 -0.04 1.68 2.05 1uhrA9 LYS 58 HE2 0.16 0.01 -0.04 -0.04 2.99 3.09 1uhrA9 LYS 58 HE3 0.12 0.01 -0.07 -0.04 2.99 3.02 1uhrA9 TYR 59 H -0.25 0.11 -0.11 -0.55 8.29 7.49 1uhrA9 TYR 59 HA 0.02 0.13 0.31 -0.75 4.56 4.27 1uhrA9 TYR 59 HB2 0.06 -0.12 0.05 -0.04 3.06 3.01 1uhrA9 TYR 59 HB3 0.02 0.10 -0.01 -0.04 2.98 3.05 1uhrA9 TYR 59 HD2 0.12 -0.00 -0.02 -0.04 7.15 7.21 1uhrA9 TYR 59 HE2 0.09 0.05 0.01 -0.04 6.85 6.95 1uhrA9 LEU 60 H 0.14 0.06 -0.27 -0.55 8.37 7.74 1uhrA9 LEU 60 HA 0.15 0.04 0.38 -0.75 4.35 4.17 1uhrA9 LEU 60 HB2 0.07 -0.00 0.02 -0.04 1.64 1.69 1uhrA9 LEU 60 HB3 0.20 0.02 0.00 -0.04 1.64 1.82 1uhrA9 LEU 60 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 1uhrA9 LEU 60 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1uhrA9 LEU 60 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 1uhrA9 GLN 61 H 0.07 1.05 -0.38 -0.55 8.47 8.66 1uhrA9 GLN 61 HA 0.07 -0.17 0.23 -0.75 4.36 3.73 1uhrA9 GLN 61 HB2 0.04 0.15 0.04 -0.04 2.15 2.34 1uhrA9 GLN 61 HB3 0.04 -0.04 -0.06 -0.04 2.02 1.92 1uhrA9 GLN 61 HG2 0.03 -0.19 -0.14 -0.04 2.40 2.05 1uhrA9 GLN 61 HG3 0.02 0.36 -0.07 -0.04 2.39 2.66 1uhrA9 GLN 61 HE21 0.01 0.06 -0.23 -0.04 6.97 6.76 1uhrA9 GLN 61 HE22 0.01 -0.07 -0.06 -0.04 7.69 7.53 1uhrA9 GLN 62 H 0.09 0.42 -0.77 -0.55 8.47 7.66 1uhrA9 GLN 62 HA 0.03 0.13 0.78 -0.75 4.36 4.56 1uhrA9 GLN 62 HB2 0.08 0.11 0.14 -0.04 2.15 2.43 1uhrA9 GLN 62 HB3 0.03 -0.07 0.05 -0.04 2.02 1.98 1uhrA9 GLN 62 HG2 0.05 0.01 -0.13 -0.04 2.40 2.28 1uhrA9 GLN 62 HG3 0.08 -0.04 -0.09 -0.04 2.39 2.29 1uhrA9 GLN 62 HE21 0.02 0.04 0.00 -0.04 6.97 6.99 1uhrA9 GLN 62 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 1uhrA9 ILE 63 H 0.05 0.25 -0.07 -0.55 8.25 7.93 1uhrA9 ILE 63 HA -0.09 0.17 0.86 -0.75 4.18 4.37 1uhrA9 ILE 63 HB -0.07 -0.10 0.16 -0.04 1.89 1.84 1uhrA9 ILE 63 HG12 -0.11 -0.07 -0.11 -0.04 1.49 1.16 1uhrA9 ILE 63 HG13 -0.04 0.09 -0.25 -0.04 1.21 0.97 1uhrA9 ILE 63 HG23 -0.45 -0.01 -0.16 -0.04 0.93 0.27 1uhrA9 ILE 63 HD13 -0.09 -0.01 -0.29 -0.04 0.88 0.45 1uhrA9 PHE 64 H 0.15 0.50 0.28 -0.55 8.34 8.72 1uhrA9 PHE 64 HA -0.04 0.12 0.51 -0.75 4.62 4.45 1uhrA9 PHE 64 HB2 -0.04 0.00 0.04 -0.04 3.15 3.11 1uhrA9 PHE 64 HB3 -0.04 -0.01 -0.07 -0.04 3.06 2.89 1uhrA9 PHE 64 HD2 -0.08 -0.02 0.03 -0.04 7.28 7.17 1uhrA9 PHE 64 HE2 -0.17 -0.01 -0.04 -0.04 7.38 7.12 1uhrA9 PHE 64 HZ -0.22 -0.01 -0.05 -0.04 7.32 6.99 1uhrA9 GLU 65 H 0.12 0.20 -0.17 -0.55 8.60 8.21 1uhrA9 GLU 65 HA 0.05 0.36 0.27 -0.75 4.29 4.21 1uhrA9 GLU 65 HB2 0.04 0.24 0.04 -0.04 2.09 2.37 1uhrA9 GLU 65 HB3 0.03 -0.09 0.17 -0.04 1.99 2.05 1uhrA9 GLU 65 HG2 0.02 -0.02 -0.55 -0.04 2.34 1.75 1uhrA9 GLU 65 HG3 0.01 0.09 -0.40 -0.04 2.34 1.99 1uhrA9 SER 66 H 0.10 0.04 -0.35 -0.55 8.46 7.70 1uhrA9 SER 66 HA 0.04 0.22 0.92 -0.75 4.49 4.91 1uhrA9 SER 66 HB2 0.05 -0.02 -0.16 -0.04 3.95 3.78 1uhrA9 SER 66 HB3 -0.01 -0.07 -0.20 -0.04 3.93 3.61 1uhrA9 GLN 67 H 0.02 0.23 -0.01 -0.55 8.47 8.17 1uhrA9 GLN 67 HA 0.01 0.10 0.35 -0.75 4.36 4.07 1uhrA9 GLN 67 HB2 0.01 0.01 -0.01 -0.04 2.15 2.12 1uhrA9 GLN 67 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 1uhrA9 GLN 67 HG2 0.02 0.07 0.07 -0.04 2.40 2.52 1uhrA9 GLN 67 HG3 0.02 -0.18 0.14 -0.04 2.39 2.33 1uhrA9 GLN 67 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 1uhrA9 GLN 67 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1uhrA9 ARG 68 H 0.02 0.14 -0.25 -0.55 8.46 7.82 1uhrA9 ARG 68 HA -0.02 0.23 0.85 -0.75 4.34 4.65 1uhrA9 ARG 68 HB2 -0.01 0.04 -0.18 -0.04 1.90 1.71 1uhrA9 ARG 68 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1uhrA9 ARG 68 HG2 0.14 -0.00 -0.28 -0.04 1.67 1.49 1uhrA9 ARG 68 HG3 -0.07 -0.01 -0.07 -0.04 1.67 1.48 1uhrA9 ARG 68 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.07 1uhrA9 ARG 68 HD3 -0.09 0.03 -0.07 -0.04 3.22 3.05 1uhrA9 MET 69 H 0.01 0.41 0.17 -0.55 8.47 8.51 1uhrA9 MET 69 HA 0.09 0.19 0.82 -0.75 4.52 4.86 1uhrA9 MET 69 HB2 -0.08 -0.03 0.03 -0.04 2.15 2.03 1uhrA9 MET 69 HB3 -0.04 0.07 -0.16 -0.04 2.03 1.86 1uhrA9 MET 69 HG2 -0.14 0.14 0.06 -0.04 2.63 2.65 1uhrA9 MET 69 HG3 -0.21 -0.02 -0.26 -0.04 2.56 2.03 1uhrA9 MET 69 HE3 -0.78 -0.00 -0.12 -0.04 2.10 1.15 1uhrA9 LYS 70 H -0.18 0.18 0.14 -0.55 8.42 8.01 1uhrA9 LYS 70 HA -0.84 0.16 0.70 -0.75 4.32 3.58 1uhrA9 LYS 70 HB2 -0.33 0.06 0.13 -0.04 1.87 1.69 1uhrA9 LYS 70 HB3 -0.30 -0.11 0.03 -0.04 1.79 1.36 1uhrA9 LYS 70 HG2 -0.91 0.00 -0.05 -0.04 1.46 0.46 1uhrA9 LYS 70 HG3 -3.10 -0.01 -0.14 -0.04 1.46 -1.83 1uhrA9 LYS 70 HD2 -0.22 0.04 -0.04 -0.04 1.69 1.43 1uhrA9 LYS 70 HD3 -0.23 0.02 -0.01 -0.04 1.68 1.42 1uhrA9 LYS 70 HE2 -0.22 -0.03 -0.02 -0.04 2.99 2.68 1uhrA9 LYS 70 HE3 0.13 0.02 -0.03 -0.04 2.99 3.07 1uhrA9 PHE 71 H -0.24 1.08 0.45 -0.55 8.34 9.08 1uhrA9 PHE 71 HA 0.14 0.05 0.35 -0.75 4.62 4.40 1uhrA9 PHE 71 HB2 -0.00 0.01 0.26 -0.04 3.15 3.38 1uhrA9 PHE 71 HB3 0.18 -0.03 0.02 -0.04 3.06 3.20 1uhrA9 PHE 71 HD2 0.20 -0.10 0.07 -0.04 7.28 7.42 1uhrA9 PHE 71 HE2 0.13 0.12 -0.05 -0.04 7.38 7.54 1uhrA9 PHE 71 HZ 0.09 -0.03 -0.06 -0.04 7.32 7.28 1uhrA9 SER 72 H 0.04 0.06 -0.36 -0.55 8.46 7.66 1uhrA9 SER 72 HA 0.15 0.17 0.54 -0.75 4.49 4.60 1uhrA9 SER 72 HB2 0.01 -0.05 0.06 -0.04 3.95 3.92 1uhrA9 SER 72 HB3 0.01 0.04 -0.04 -0.04 3.93 3.90 1uhrA9 GLU 73 H -0.01 0.70 -0.37 -0.55 8.60 8.37 1uhrA9 GLU 73 HA 0.01 0.17 0.75 -0.75 4.29 4.47 1uhrA9 GLU 73 HB2 -0.07 0.07 0.13 -0.04 2.09 2.17 1uhrA9 GLU 73 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 1uhrA9 GLU 73 HG2 -0.07 -0.13 -0.07 -0.04 2.34 2.03 1uhrA9 GLU 73 HG3 -0.06 -0.07 0.07 -0.04 2.34 2.25 1uhrA9 ILE 74 H 0.04 0.32 -0.40 -0.55 8.25 7.66 1uhrA9 ILE 74 HA -0.21 0.08 0.48 -0.75 4.18 3.79 1uhrA9 ILE 74 HB -0.22 0.17 0.13 -0.04 1.89 1.93 1uhrA9 ILE 74 HG12 -0.00 0.01 0.00 -0.04 1.49 1.46 1uhrA9 ILE 74 HG13 0.19 0.02 0.09 -0.04 1.21 1.47 1uhrA9 ILE 74 HG23 -0.59 -0.02 -0.05 -0.04 0.93 0.23 1uhrA9 ILE 74 HD13 -0.34 -0.01 -0.13 -0.04 0.88 0.36 1uhrA9 PRO 75 HA -0.16 0.06 0.52 -0.51 4.44 4.35 1uhrA9 PRO 75 HB2 0.00 0.07 0.01 -0.04 2.28 2.33 1uhrA9 PRO 75 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1uhrA9 PRO 75 HG2 0.10 0.17 0.03 -0.04 2.03 2.29 1uhrA9 PRO 75 HG3 0.21 0.04 0.07 -0.04 2.03 2.31 1uhrA9 PRO 75 HD2 0.07 0.09 -0.64 -0.04 3.68 3.16 1uhrA9 PRO 75 HD3 0.15 0.32 0.17 -0.04 3.65 4.25 1uhrA9 GLN 76 H 0.02 0.13 -0.78 -0.55 8.47 7.29 1uhrA9 GLN 76 HA 0.23 0.16 0.61 -0.75 4.36 4.61 1uhrA9 GLN 76 HB2 0.06 0.07 0.10 -0.04 2.15 2.35 1uhrA9 GLN 76 HB3 0.06 0.10 0.03 -0.04 2.02 2.16 1uhrA9 GLN 76 HG2 0.07 0.01 0.05 -0.04 2.40 2.49 1uhrA9 GLN 76 HG3 0.11 0.01 0.11 -0.04 2.39 2.57 1uhrA9 GLN 76 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 1uhrA9 GLN 76 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1uhrA9 ARG 77 H 0.06 0.21 -0.35 -0.55 8.46 7.83 1uhrA9 ARG 77 HA 0.07 0.23 0.86 -0.75 4.34 4.75 1uhrA9 ARG 77 HB2 0.26 0.14 0.16 -0.04 1.90 2.42 1uhrA9 ARG 77 HB3 0.38 -0.05 -0.02 -0.04 1.80 2.07 1uhrA9 ARG 77 HG2 0.29 0.03 0.04 -0.04 1.67 1.99 1uhrA9 ARG 77 HG3 0.10 0.02 0.09 -0.04 1.67 1.83 1uhrA9 ARG 77 HD2 0.08 -0.05 -0.20 -0.04 3.22 3.00 1uhrA9 ARG 77 HD3 0.08 0.02 -0.01 -0.04 3.22 3.27 1uhrA9 LEU 78 H -0.05 0.21 -0.11 -0.55 8.37 7.87 1uhrA9 LEU 78 HA -0.16 0.02 0.41 -0.75 4.35 3.87 1uhrA9 LEU 78 HB2 -0.29 0.04 0.15 -0.04 1.64 1.50 1uhrA9 LEU 78 HB3 -0.27 0.01 -0.05 -0.04 1.64 1.28 1uhrA9 LEU 78 HG -0.09 0.25 -0.02 -0.04 1.64 1.73 1uhrA9 LEU 78 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.58 1uhrA9 LEU 78 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 1uhrA9 HIS 79 H -0.33 0.23 -0.34 -0.55 8.41 7.42 1uhrA9 HIS 79 HA -0.13 0.04 0.29 -0.75 4.63 4.08 1uhrA9 HIS 79 HB2 -0.03 0.07 -0.06 -0.04 3.26 3.19 1uhrA9 HIS 79 HB3 -0.04 0.03 0.02 -0.04 3.20 3.18 1uhrA9 HIS 79 HD2 -0.02 -0.02 0.14 -0.04 6.97 7.03 1uhrA9 HIS 79 HE1 -0.07 -0.05 0.02 -0.04 7.75 7.61 1uhrA9 ALA 80 H -0.00 0.19 -0.78 -0.55 8.40 7.26 1uhrA9 ALA 80 HA -0.00 0.09 0.49 -0.75 4.34 4.16 1uhrA9 ALA 80 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1uhrA9 LEU 81 H -0.14 0.21 0.06 -0.55 8.37 7.95 1uhrA9 LEU 81 HA -0.13 -0.00 0.51 -0.75 4.35 3.98 1uhrA9 LEU 81 HB2 -0.21 0.02 0.08 -0.04 1.64 1.49 1uhrA9 LEU 81 HB3 -0.22 -0.23 0.17 -0.04 1.64 1.33 1uhrA9 LEU 81 HG -0.36 0.23 0.07 -0.04 1.64 1.53 1uhrA9 LEU 81 HD13 -0.85 -0.04 -0.07 -0.04 0.93 -0.07 1uhrA9 LEU 81 HD23 -0.33 0.01 -0.08 -0.04 0.89 0.45 1uhrA9 LEU 82 H -0.07 0.39 -0.63 -0.55 8.37 7.51 1uhrA9 LEU 82 HA 0.01 0.25 0.83 -0.75 4.35 4.69 1uhrA9 LEU 82 HB2 -0.13 -0.01 0.01 -0.04 1.64 1.47 1uhrA9 LEU 82 HB3 -0.07 -0.08 -0.08 -0.04 1.64 1.37 1uhrA9 LEU 82 HG -0.18 0.07 -0.28 -0.04 1.64 1.20 1uhrA9 LEU 82 HD13 -0.50 -0.05 -0.18 -0.04 0.93 0.16 1uhrA9 LEU 82 HD23 -0.07 -0.01 -0.23 -0.04 0.89 0.54 1uhrA9 MET 83 H 0.06 0.80 0.29 -0.55 8.47 9.08 1uhrA9 MET 83 HA 0.07 0.27 0.99 -0.75 4.52 5.09 1uhrA9 MET 83 HB2 0.02 -0.03 -0.05 -0.04 2.15 2.05 1uhrA9 MET 83 HB3 0.02 0.04 0.03 -0.04 2.03 2.08 1uhrA9 MET 83 HG2 0.01 0.04 -0.05 -0.04 2.63 2.59 1uhrA9 MET 83 HG3 -0.00 0.06 -0.36 -0.04 2.56 2.21 1uhrA9 MET 83 HE3 -0.02 -0.02 -0.14 -0.04 2.10 1.88 1uhrA9 PRO 84 HA 0.03 0.13 0.63 -0.51 4.44 4.72 1uhrA9 PRO 84 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 1uhrA9 PRO 84 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1uhrA9 PRO 84 HG2 0.02 0.07 0.18 -0.04 2.03 2.25 1uhrA9 PRO 84 HG3 0.03 0.03 0.13 -0.04 2.03 2.18 1uhrA9 PRO 84 HD2 0.03 0.10 0.23 -0.04 3.68 3.99 1uhrA9 PRO 84 HD3 0.05 0.20 0.27 -0.04 3.65 4.13 1uhrA9 PRO 85 HA 0.00 0.11 0.46 -0.51 4.44 4.50 1uhrA9 PRO 85 HB2 -0.02 -0.02 0.20 -0.04 2.28 2.40 1uhrA9 PRO 85 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 1uhrA9 PRO 85 HG2 -0.07 0.01 0.14 -0.04 2.03 2.08 1uhrA9 PRO 85 HG3 -0.03 -0.01 -0.05 -0.04 2.03 1.90 1uhrA9 PRO 85 HD2 -0.07 0.04 0.23 -0.04 3.68 3.84 1uhrA9 PRO 85 HD3 -0.00 0.18 0.59 -0.04 3.65 4.38 1uhrA9 GLU 86 H -0.00 0.76 -0.21 -0.55 8.60 8.60 1uhrA9 GLU 86 HA -0.01 0.15 0.91 -0.75 4.29 4.59 1uhrA9 GLU 86 HB2 -0.01 0.05 -0.04 -0.04 2.09 2.05 1uhrA9 GLU 86 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.97 1uhrA9 GLU 86 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.16 1uhrA9 GLU 86 HG3 -0.03 0.12 -0.69 -0.04 2.34 1.70 1uhrA9 PRO 87 HA -0.00 0.11 0.42 -0.51 4.44 4.47 1uhrA9 PRO 87 HB2 -0.00 -0.10 0.16 -0.04 2.28 2.29 1uhrA9 PRO 87 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1uhrA9 PRO 87 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 1uhrA9 PRO 87 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1uhrA9 PRO 87 HD2 -0.01 0.10 0.13 -0.04 3.68 3.86 1uhrA9 PRO 87 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1uhrA9 SER 88 H -0.00 0.04 0.10 -0.55 8.46 8.05 1uhrA9 SER 88 HA -0.00 -0.04 0.39 -0.75 4.49 4.08 1uhrA9 SER 88 HB2 -0.00 0.19 0.09 -0.04 3.95 4.19 1uhrA9 SER 88 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 1uhrA9 GLY 89 H -0.00 0.06 0.09 -0.55 8.43 8.03 1uhrA9 GLY 89 HA2 -0.00 0.29 0.89 -0.51 4.01 4.68 1uhrA9 GLY 89 HA3 -0.00 0.03 0.20 -0.51 4.01 3.73 1uhrA9 PRO 90 HA -0.00 0.02 0.59 -0.51 4.44 4.53 1uhrA9 PRO 90 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 1uhrA9 PRO 90 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 1uhrA9 PRO 90 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1uhrA9 PRO 90 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1uhrA9 PRO 90 HD2 0.00 0.11 0.21 -0.04 3.68 3.95 1uhrA9 PRO 90 HD3 0.00 0.23 0.24 -0.04 3.65 4.08 1uhrA9 SER 91 H -0.00 0.11 0.23 -0.55 8.46 8.26 1uhrA9 SER 91 HA -0.00 0.18 0.75 -0.75 4.49 4.67 1uhrA9 SER 91 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 1uhrA9 SER 91 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.90 1uhrA9 SER 92 H -0.00 0.17 0.08 -0.55 8.46 8.16 1uhrA9 SER 92 HA -0.00 0.16 0.84 -0.75 4.49 4.74 1uhrA9 SER 92 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 1uhrA9 SER 92 HB3 -0.00 -0.01 0.22 -0.04 3.93 4.09 1uhrA9 GLY 93 H -0.00 0.24 -0.04 -0.55 8.43 8.09 1uhrA9 GLY 93 HA2 -0.00 0.05 0.16 -0.51 4.01 3.71 1uhrA9 GLY 93 HA3 -0.00 0.13 0.27 -0.51 4.01 3.89