============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 15 1.040 -4.580 0.790 -9.149 -99.200 -91.000 TRP6 15 1.020 -6.311 -0.161 -7.858 -99.200 -91.000 PHE 19 1.000 4.567 -3.909 -7.100 -99.200 -91.000 HIS 25 0.900 -5.618 5.210 -5.622 -99.200 -91.000 PHE 32 1.000 1.165 -6.108 -3.024 -99.200 -91.000 PHE 35 1.000 -1.659 -12.071 -3.487 -99.200 -91.000 PHE 40 1.000 -0.021 -16.896 7.582 -99.200 -91.000 PHE 47 1.000 12.950 -2.634 3.304 -99.200 -91.000 TRP 48 1.040 7.760 -0.466 -2.258 -99.200 -91.000 TRP6 48 1.020 6.247 1.338 -2.119 -99.200 -91.000 PHE 54 1.000 15.367 6.078 5.506 -99.200 -91.000 HIS 64 0.900 21.552 8.928 12.159 -99.200 -91.000 TYR 71 0.840 20.386 -3.959 10.537 -99.200 -91.000 PHE 74 1.000 10.317 -4.493 7.441 -99.200 -91.000 PHE 87 1.000 26.646 -12.435 4.353 -99.200 -91.000 HIS 88 0.900 26.669 -5.822 -1.422 -99.200 -91.000 HIS 103 0.900 21.298 8.433 -1.123 -99.200 -91.000 PHE 105 1.000 16.538 1.385 5.076 -99.200 -91.000 TYR 113 0.840 9.506 -1.727 -8.259 -99.200 -91.000 TYR 121 0.840 1.806 -5.800 -11.654 -99.200 -91.000 PHE 124 1.000 -3.695 -6.579 -5.955 -99.200 -91.000 TYR 130 0.840 -6.789 -5.935 -10.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlvA10 GLY 1 HA2 0.02 -0.11 0.24 -0.51 4.01 3.65 2dlvA10 GLY 1 HA3 0.02 -0.02 0.14 -0.51 4.01 3.64 2dlvA10 SER 2 H 0.02 0.06 0.12 -0.55 8.46 8.11 2dlvA10 SER 2 HA 0.09 0.20 0.79 -0.75 4.49 4.81 2dlvA10 SER 2 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 2dlvA10 SER 2 HB3 0.17 -0.01 0.04 -0.04 3.93 4.09 2dlvA10 SER 3 H 0.11 0.23 0.19 -0.55 8.46 8.45 2dlvA10 SER 3 HA 0.05 0.12 0.81 -0.75 4.49 4.71 2dlvA10 SER 3 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 2dlvA10 SER 3 HB3 0.04 0.10 -0.19 -0.04 3.93 3.83 2dlvA10 GLY 4 H 0.05 0.10 0.07 -0.55 8.43 8.10 2dlvA10 GLY 4 HA2 0.05 -0.01 0.36 -0.51 4.01 3.91 2dlvA10 GLY 4 HA3 0.08 0.23 0.95 -0.51 4.01 4.77 2dlvA10 SER 5 H 0.04 0.09 0.17 -0.55 8.46 8.22 2dlvA10 SER 5 HA 0.06 0.06 0.41 -0.75 4.49 4.27 2dlvA10 SER 5 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 2dlvA10 SER 5 HB3 0.04 0.04 0.05 -0.04 3.93 4.02 2dlvA10 SER 6 H 0.04 -0.02 -0.08 -0.55 8.46 7.86 2dlvA10 SER 6 HA 0.05 0.11 0.66 -0.75 4.49 4.56 2dlvA10 SER 6 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2dlvA10 SER 6 HB3 0.02 -0.01 0.03 -0.04 3.93 3.92 2dlvA10 GLY 7 H 0.06 0.09 0.16 -0.55 8.43 8.19 2dlvA10 GLY 7 HA2 0.10 -0.08 0.37 -0.51 4.01 3.89 2dlvA10 GLY 7 HA3 0.04 -0.07 0.42 -0.51 4.01 3.88 2dlvA10 SER 8 H -0.09 0.00 0.24 -0.55 8.46 8.07 2dlvA10 SER 8 HA -0.08 0.36 0.92 -0.75 4.49 4.94 2dlvA10 SER 8 HB2 -0.09 -0.00 0.16 -0.04 3.95 3.98 2dlvA10 SER 8 HB3 -0.05 0.16 0.11 -0.04 3.93 4.11 2dlvA10 PRO 9 HA -0.19 0.09 0.43 -0.51 4.44 4.26 2dlvA10 PRO 9 HB2 -0.09 0.02 0.06 -0.04 2.28 2.22 2dlvA10 PRO 9 HB3 -0.09 0.18 0.15 -0.04 2.02 2.22 2dlvA10 PRO 9 HG2 -0.08 -0.01 0.04 -0.04 2.03 1.94 2dlvA10 PRO 9 HG3 -0.07 0.11 0.09 -0.04 2.03 2.12 2dlvA10 PRO 9 HD2 -0.08 0.03 0.26 -0.04 3.68 3.85 2dlvA10 PRO 9 HD3 -0.08 0.35 0.22 -0.04 3.65 4.10 2dlvA10 GLU 10 H -0.17 0.03 -0.49 -0.55 8.60 7.42 2dlvA10 GLU 10 HA -0.15 0.21 0.65 -0.75 4.29 4.25 2dlvA10 GLU 10 HB2 -0.10 0.05 0.04 -0.04 2.09 2.03 2dlvA10 GLU 10 HB3 -0.10 0.03 0.04 -0.04 1.99 1.92 2dlvA10 GLU 10 HG2 -0.14 -0.11 0.05 -0.04 2.34 2.10 2dlvA10 GLU 10 HG3 -0.16 0.05 -0.24 -0.04 2.34 1.94 2dlvA10 GLU 11 H -0.35 0.09 -0.11 -0.55 8.60 7.68 2dlvA10 GLU 11 HA -0.48 0.15 0.54 -0.75 4.29 3.74 2dlvA10 GLU 11 HB2 -0.63 0.01 0.20 -0.04 2.09 1.63 2dlvA10 GLU 11 HB3 -0.79 0.01 -0.00 -0.04 1.99 1.16 2dlvA10 GLU 11 HG2 -0.23 -0.05 0.04 -0.04 2.34 2.07 2dlvA10 GLU 11 HG3 -0.14 0.06 0.07 -0.04 2.34 2.28 2dlvA10 ALA 12 H -0.98 0.42 0.04 -0.55 8.40 7.33 2dlvA10 ALA 12 HA -1.36 0.02 0.31 -0.75 4.34 2.56 2dlvA10 ALA 12 HB3 -0.47 0.08 -0.01 -0.04 1.41 0.97 2dlvA10 VAL 13 H -0.31 0.20 -0.41 -0.55 8.24 7.16 2dlvA10 VAL 13 HA -0.04 0.03 0.26 -0.75 4.13 3.62 2dlvA10 VAL 13 HB -0.11 0.11 0.11 -0.04 2.12 2.20 2dlvA10 VAL 13 HG13 -0.16 -0.08 -0.12 -0.04 0.97 0.57 2dlvA10 VAL 13 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.81 2dlvA10 LYS 14 H -0.27 0.26 -0.68 -0.55 8.42 7.18 2dlvA10 LYS 14 HA 0.00 0.04 0.50 -0.75 4.32 4.11 2dlvA10 LYS 14 HB2 -0.15 0.13 0.16 -0.04 1.87 1.97 2dlvA10 LYS 14 HB3 0.02 -0.09 0.02 -0.04 1.79 1.69 2dlvA10 LYS 14 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.32 2dlvA10 LYS 14 HG3 -0.16 0.30 0.13 -0.04 1.46 1.69 2dlvA10 LYS 14 HD2 -0.10 -0.05 0.04 -0.04 1.69 1.54 2dlvA10 LYS 14 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 2dlvA10 LYS 14 HE2 -0.10 0.02 0.03 -0.04 2.99 2.91 2dlvA10 LYS 14 HE3 -0.15 -0.07 -0.15 -0.04 2.99 2.58 2dlvA10 TRP 15 H -0.18 0.48 0.04 -0.55 7.97 7.76 2dlvA10 TRP 15 HA 0.07 -0.12 0.26 -0.75 4.62 4.09 2dlvA10 TRP 15 HB2 0.27 0.13 0.11 -0.04 3.23 3.70 2dlvA10 TRP 15 HB3 0.27 -0.04 -0.01 -0.04 3.23 3.40 2dlvA10 TRP 15 HD1 0.02 -0.05 -0.21 -0.04 7.22 6.94 2dlvA10 TRP 15 HE1 -0.14 -0.04 -0.07 -0.04 10.20 9.91 2dlvA10 TRP 15 HE3 0.31 0.08 -0.03 -0.04 7.59 7.90 2dlvA10 TRP 15 HZ2 0.14 -0.07 -0.08 -0.04 7.44 7.40 2dlvA10 TRP 15 HZ3 -0.03 0.06 -0.04 -0.04 7.13 7.08 2dlvA10 TRP 15 HH2 0.08 0.01 -0.12 -0.04 7.19 7.12 2dlvA10 GLY 16 H 0.30 0.45 -0.42 -0.55 8.43 8.22 2dlvA10 GLY 16 HA2 0.28 -0.03 0.22 -0.51 4.01 3.98 2dlvA10 GLY 16 HA3 0.17 0.04 0.18 -0.51 4.01 3.90 2dlvA10 GLU 17 H 0.15 0.52 -0.37 -0.55 8.60 8.35 2dlvA10 GLU 17 HA 0.09 -0.05 0.36 -0.75 4.29 3.94 2dlvA10 GLU 17 HB2 0.10 0.12 0.18 -0.04 2.09 2.45 2dlvA10 GLU 17 HB3 0.07 -0.13 0.02 -0.04 1.99 1.90 2dlvA10 GLU 17 HG2 0.05 -0.07 0.09 -0.04 2.34 2.38 2dlvA10 GLU 17 HG3 0.06 0.14 0.21 -0.04 2.34 2.72 2dlvA10 SER 18 H 0.11 0.35 -0.05 -0.55 8.46 8.32 2dlvA10 SER 18 HA -0.03 0.20 0.59 -0.75 4.49 4.51 2dlvA10 SER 18 HB2 0.04 0.08 -0.29 -0.04 3.95 3.74 2dlvA10 SER 18 HB3 0.00 -0.25 -0.04 -0.04 3.93 3.61 2dlvA10 PHE 19 H -0.37 0.19 0.15 -0.55 8.34 7.76 2dlvA10 PHE 19 HA -0.88 0.15 0.39 -0.75 4.62 3.53 2dlvA10 PHE 19 HB2 -0.99 0.12 0.17 -0.04 3.15 2.41 2dlvA10 PHE 19 HB3 -0.45 -0.05 0.14 -0.04 3.06 2.66 2dlvA10 PHE 19 HD2 -0.55 0.03 0.01 -0.04 7.28 6.74 2dlvA10 PHE 19 HE2 -0.73 0.02 -0.04 -0.04 7.38 6.59 2dlvA10 PHE 19 HZ -0.71 -0.01 -0.08 -0.04 7.32 6.48 2dlvA10 ASP 20 H -0.02 0.08 -0.12 -0.55 8.40 7.79 2dlvA10 ASP 20 HA -0.18 0.06 0.33 -0.75 4.63 4.09 2dlvA10 ASP 20 HB2 0.11 0.01 0.09 -0.04 2.71 2.88 2dlvA10 ASP 20 HB3 0.01 -0.02 0.03 -0.04 2.70 2.69 2dlvA10 LYS 21 H -0.02 0.08 -0.20 -0.55 8.42 7.73 2dlvA10 LYS 21 HA 0.05 0.00 0.26 -0.75 4.32 3.88 2dlvA10 LYS 21 HB2 0.11 0.24 0.07 -0.04 1.87 2.26 2dlvA10 LYS 21 HB3 0.20 -0.01 -0.17 -0.04 1.79 1.78 2dlvA10 LYS 21 HG2 0.09 0.07 -0.04 -0.04 1.46 1.54 2dlvA10 LYS 21 HG3 0.06 -0.05 0.01 -0.04 1.46 1.44 2dlvA10 LYS 21 HD2 0.03 -0.10 -0.02 -0.04 1.69 1.57 2dlvA10 LYS 21 HD3 0.07 0.04 -0.02 -0.04 1.68 1.72 2dlvA10 LYS 21 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 2dlvA10 LYS 21 HE3 0.04 0.05 -0.04 -0.04 2.99 3.01 2dlvA10 LEU 22 H -0.07 0.38 -0.32 -0.55 8.37 7.81 2dlvA10 LEU 22 HA -0.66 -0.09 0.32 -0.75 4.35 3.16 2dlvA10 LEU 22 HB2 -0.03 0.03 0.07 -0.04 1.64 1.68 2dlvA10 LEU 22 HB3 -0.42 0.21 0.13 -0.04 1.64 1.52 2dlvA10 LEU 22 HG -0.63 -0.01 -0.47 -0.04 1.64 0.49 2dlvA10 LEU 22 HD13 -0.71 -0.03 -0.03 -0.04 0.93 0.12 2dlvA10 LEU 22 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.43 2dlvA10 LEU 23 H -0.59 0.43 -0.05 -0.55 8.37 7.61 2dlvA10 LEU 23 HA -0.55 -0.04 0.35 -0.75 4.35 3.35 2dlvA10 LEU 23 HB2 -0.44 0.04 0.14 -0.04 1.64 1.34 2dlvA10 LEU 23 HB3 -0.94 -0.06 -0.01 -0.04 1.64 0.58 2dlvA10 LEU 23 HG -1.48 0.23 0.06 -0.04 1.64 0.40 2dlvA10 LEU 23 HD13 -1.12 -0.04 -0.07 -0.04 0.93 -0.35 2dlvA10 LEU 23 HD23 -1.29 -0.02 -0.04 -0.04 0.89 -0.50 2dlvA10 SER 24 H -0.12 0.58 -0.14 -0.55 8.46 8.23 2dlvA10 SER 24 HA 0.06 -0.07 0.27 -0.75 4.49 4.00 2dlvA10 SER 24 HB2 0.03 -0.10 -0.02 -0.04 3.95 3.82 2dlvA10 SER 24 HB3 0.07 0.20 0.07 -0.04 3.93 4.23 2dlvA10 HIS 25 H 0.05 0.43 -0.48 -0.55 8.41 7.86 2dlvA10 HIS 25 HA 0.06 0.03 0.67 -0.75 4.63 4.64 2dlvA10 HIS 25 HB2 0.26 0.09 0.06 -0.04 3.26 3.63 2dlvA10 HIS 25 HB3 0.04 -0.08 0.05 -0.04 3.20 3.16 2dlvA10 HIS 25 HD2 0.13 0.09 0.02 -0.04 6.97 7.17 2dlvA10 HIS 25 HE1 0.22 0.12 -0.01 -0.04 7.75 8.03 2dlvA10 ARG 26 H -0.42 0.12 0.19 -0.55 8.46 7.80 2dlvA10 ARG 26 HA -0.10 0.19 0.49 -0.75 4.34 4.16 2dlvA10 ARG 26 HB2 -0.12 0.08 0.15 -0.04 1.90 1.97 2dlvA10 ARG 26 HB3 -0.18 -0.07 0.14 -0.04 1.80 1.64 2dlvA10 ARG 26 HG2 -0.05 0.01 -0.02 -0.04 1.67 1.58 2dlvA10 ARG 26 HG3 -0.05 -0.06 -0.07 -0.04 1.67 1.44 2dlvA10 ARG 26 HD2 -0.03 0.07 0.03 -0.04 3.22 3.24 2dlvA10 ARG 26 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 2dlvA10 ASP 27 H -0.31 0.12 0.02 -0.55 8.40 7.68 2dlvA10 ASP 27 HA 0.03 0.06 0.35 -0.75 4.63 4.32 2dlvA10 ASP 27 HB2 0.50 -0.07 0.07 -0.04 2.71 3.17 2dlvA10 ASP 27 HB3 0.37 0.04 -0.07 -0.04 2.70 3.00 2dlvA10 GLY 28 H 0.07 0.06 -0.41 -0.55 8.43 7.60 2dlvA10 GLY 28 HA2 -0.89 0.00 0.33 -0.51 4.01 2.95 2dlvA10 GLY 28 HA3 -1.22 0.15 0.22 -0.51 4.01 2.65 2dlvA10 LEU 29 H -0.24 0.41 -0.28 -0.55 8.37 7.71 2dlvA10 LEU 29 HA -0.29 -0.02 0.38 -0.75 4.35 3.65 2dlvA10 LEU 29 HB2 -0.24 0.26 0.20 -0.04 1.64 1.82 2dlvA10 LEU 29 HB3 -0.12 0.03 0.26 -0.04 1.64 1.78 2dlvA10 LEU 29 HG -0.04 -0.07 -0.25 -0.04 1.64 1.24 2dlvA10 LEU 29 HD13 -0.28 -0.04 0.01 -0.04 0.93 0.58 2dlvA10 LEU 29 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2dlvA10 GLU 30 H -0.08 0.78 0.01 -0.55 8.60 8.77 2dlvA10 GLU 30 HA -0.01 -0.01 0.36 -0.75 4.29 3.87 2dlvA10 GLU 30 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 2dlvA10 GLU 30 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 2dlvA10 GLU 30 HG2 -0.03 0.08 0.05 -0.04 2.34 2.40 2dlvA10 GLU 30 HG3 -0.01 -0.04 -0.07 -0.04 2.34 2.18 2dlvA10 ALA 31 H -0.00 0.55 -0.04 -0.55 8.40 8.36 2dlvA10 ALA 31 HA 0.08 -0.03 0.32 -0.75 4.34 3.96 2dlvA10 ALA 31 HB3 0.19 0.07 0.03 -0.04 1.41 1.66 2dlvA10 PHE 32 H -0.10 0.44 -0.54 -0.55 8.34 7.58 2dlvA10 PHE 32 HA -0.79 -0.03 0.35 -0.75 4.62 3.39 2dlvA10 PHE 32 HB2 -0.90 0.05 0.08 -0.04 3.15 2.34 2dlvA10 PHE 32 HB3 -0.39 0.27 0.21 -0.04 3.06 3.11 2dlvA10 PHE 32 HD2 -0.47 0.05 -0.05 -0.04 7.28 6.78 2dlvA10 PHE 32 HE2 0.05 -0.02 -0.20 -0.04 7.38 7.16 2dlvA10 PHE 32 HZ 0.03 -0.07 -0.11 -0.04 7.32 7.12 2dlvA10 THR 33 H -0.04 0.65 -0.02 -0.55 8.28 8.32 2dlvA10 THR 33 HA -0.37 -0.07 0.37 -0.75 4.39 3.57 2dlvA10 THR 33 HB -0.05 0.15 0.13 -0.04 4.32 4.51 2dlvA10 THR 33 HG23 -0.06 -0.04 -0.05 -0.04 1.22 1.03 2dlvA10 ARG 34 H -0.05 0.49 -0.31 -0.55 8.46 8.03 2dlvA10 ARG 34 HA -0.06 -0.04 0.37 -0.75 4.34 3.86 2dlvA10 ARG 34 HB2 0.06 0.34 0.18 -0.04 1.90 2.44 2dlvA10 ARG 34 HB3 0.04 -0.05 -0.02 -0.04 1.80 1.73 2dlvA10 ARG 34 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 2dlvA10 ARG 34 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 2dlvA10 ARG 34 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 2dlvA10 ARG 34 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2dlvA10 PHE 35 H 0.10 0.50 -0.14 -0.55 8.34 8.25 2dlvA10 PHE 35 HA 0.00 -0.03 0.38 -0.75 4.62 4.21 2dlvA10 PHE 35 HB2 0.25 -0.06 0.13 -0.04 3.15 3.43 2dlvA10 PHE 35 HB3 -0.11 0.32 0.22 -0.04 3.06 3.45 2dlvA10 PHE 35 HD2 -0.04 -0.01 0.01 -0.04 7.28 7.20 2dlvA10 PHE 35 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.34 2dlvA10 PHE 35 HZ 0.03 -0.02 -0.11 -0.04 7.32 7.18 2dlvA10 LEU 36 H -0.38 0.43 -0.25 -0.55 8.37 7.63 2dlvA10 LEU 36 HA -0.69 0.07 0.40 -0.75 4.35 3.38 2dlvA10 LEU 36 HB2 -0.33 0.15 0.05 -0.04 1.64 1.46 2dlvA10 LEU 36 HB3 -0.27 -0.23 -0.66 -0.04 1.64 0.44 2dlvA10 LEU 36 HG -0.74 0.09 -0.04 -0.04 1.64 0.91 2dlvA10 LEU 36 HD13 -0.48 -0.01 -0.05 -0.04 0.93 0.35 2dlvA10 LEU 36 HD23 -0.22 0.00 -0.05 -0.04 0.89 0.58 2dlvA10 LYS 37 H -0.22 0.69 -0.02 -0.55 8.42 8.31 2dlvA10 LYS 37 HA -0.22 -0.13 0.39 -0.75 4.32 3.61 2dlvA10 LYS 37 HB2 -0.14 0.29 0.23 -0.04 1.87 2.21 2dlvA10 LYS 37 HB3 -0.19 -0.01 0.03 -0.04 1.79 1.58 2dlvA10 LYS 37 HG2 -0.12 -0.13 0.04 -0.04 1.46 1.21 2dlvA10 LYS 37 HG3 -0.11 0.14 -0.14 -0.04 1.46 1.30 2dlvA10 LYS 37 HD2 -0.06 -0.00 -0.04 -0.04 1.69 1.55 2dlvA10 LYS 37 HD3 -0.10 0.01 -0.00 -0.04 1.68 1.55 2dlvA10 LYS 37 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.84 2dlvA10 LYS 37 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2dlvA10 THR 38 H -0.19 0.46 -0.30 -0.55 8.28 7.69 2dlvA10 THR 38 HA -0.23 0.02 0.41 -0.75 4.39 3.84 2dlvA10 THR 38 HB -0.04 -0.04 0.07 -0.04 4.32 4.27 2dlvA10 THR 38 HG23 -0.03 -0.02 0.05 -0.04 1.22 1.18 2dlvA10 GLU 39 H -0.24 0.39 -0.31 -0.55 8.60 7.88 2dlvA10 GLU 39 HA 0.12 0.16 0.80 -0.75 4.29 4.62 2dlvA10 GLU 39 HB2 -0.23 -0.05 0.12 -0.04 2.09 1.90 2dlvA10 GLU 39 HB3 -0.05 -0.03 0.17 -0.04 1.99 2.05 2dlvA10 GLU 39 HG2 -0.22 0.03 -0.04 -0.04 2.34 2.07 2dlvA10 GLU 39 HG3 -0.25 -0.05 0.01 -0.04 2.34 2.01 2dlvA10 PHE 40 H -0.31 0.53 -0.37 -0.55 8.34 7.63 2dlvA10 PHE 40 HA -0.06 -0.02 0.37 -0.75 4.62 4.15 2dlvA10 PHE 40 HB2 -0.05 0.16 -0.03 -0.04 3.15 3.19 2dlvA10 PHE 40 HB3 -0.04 -0.05 0.22 -0.04 3.06 3.16 2dlvA10 PHE 40 HD2 -0.04 -0.06 -0.19 -0.04 7.28 6.95 2dlvA10 PHE 40 HE2 -0.02 -0.00 0.03 -0.04 7.38 7.35 2dlvA10 PHE 40 HZ -0.02 -0.05 0.02 -0.04 7.32 7.23 2dlvA10 SER 41 H -0.10 0.47 -0.42 -0.55 8.46 7.86 2dlvA10 SER 41 HA 0.01 0.27 0.86 -0.75 4.49 4.87 2dlvA10 SER 41 HB2 -0.07 0.20 -0.09 -0.04 3.95 3.95 2dlvA10 SER 41 HB3 -0.15 -0.08 0.01 -0.04 3.93 3.66 2dlvA10 GLU 42 H -0.08 0.21 -0.31 -0.55 8.60 7.86 2dlvA10 GLU 42 HA -0.14 0.08 0.38 -0.75 4.29 3.86 2dlvA10 GLU 42 HB2 -0.05 0.01 -0.00 -0.04 2.09 2.01 2dlvA10 GLU 42 HB3 -0.13 0.05 0.04 -0.04 1.99 1.91 2dlvA10 GLU 42 HG2 -0.07 0.07 -0.02 -0.04 2.34 2.29 2dlvA10 GLU 42 HG3 -0.03 -0.08 -0.05 -0.04 2.34 2.14 2dlvA10 GLU 43 H 0.04 0.21 -0.36 -0.55 8.60 7.94 2dlvA10 GLU 43 HA 0.20 0.01 0.29 -0.75 4.29 4.04 2dlvA10 GLU 43 HB2 0.21 0.12 0.05 -0.04 2.09 2.43 2dlvA10 GLU 43 HB3 0.09 0.06 0.04 -0.04 1.99 2.14 2dlvA10 GLU 43 HG2 0.07 -0.21 -0.16 -0.04 2.34 1.99 2dlvA10 GLU 43 HG3 0.12 0.05 -0.34 -0.04 2.34 2.13 2dlvA10 ASN 44 H 0.07 0.37 -0.68 -0.55 8.53 7.74 2dlvA10 ASN 44 HA 0.10 0.03 0.36 -0.75 4.76 4.51 2dlvA10 ASN 44 HB2 0.07 0.07 0.10 -0.04 2.88 3.08 2dlvA10 ASN 44 HB3 0.10 -0.07 0.04 -0.04 2.79 2.82 2dlvA10 ASN 44 HD21 0.04 -0.07 0.03 -0.04 7.03 6.99 2dlvA10 ASN 44 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 2dlvA10 ILE 45 H 0.11 0.55 -0.09 -0.55 8.25 8.27 2dlvA10 ILE 45 HA 0.25 0.05 0.63 -0.75 4.18 4.36 2dlvA10 ILE 45 HB 0.30 -0.01 0.05 -0.04 1.89 2.19 2dlvA10 ILE 45 HG12 0.16 0.06 -0.02 -0.04 1.49 1.65 2dlvA10 ILE 45 HG13 0.15 -0.08 -0.00 -0.04 1.21 1.24 2dlvA10 ILE 45 HG23 0.04 0.00 0.02 -0.04 0.93 0.95 2dlvA10 ILE 45 HD13 -0.14 -0.01 -0.01 -0.04 0.88 0.69 2dlvA10 GLU 46 H 0.16 0.37 -0.18 -0.55 8.60 8.40 2dlvA10 GLU 46 HA 0.14 0.02 0.32 -0.75 4.29 4.02 2dlvA10 GLU 46 HB2 0.44 0.19 0.16 -0.04 2.09 2.83 2dlvA10 GLU 46 HB3 0.47 0.00 -0.05 -0.04 1.99 2.38 2dlvA10 GLU 46 HG2 0.12 -0.02 -0.13 -0.04 2.34 2.27 2dlvA10 GLU 46 HG3 0.15 -0.04 -0.15 -0.04 2.34 2.26 2dlvA10 PHE 47 H -0.02 0.43 -0.34 -0.55 8.34 7.86 2dlvA10 PHE 47 HA -1.19 0.08 0.49 -0.75 4.62 3.24 2dlvA10 PHE 47 HB2 -2.04 0.08 0.03 -0.04 3.15 1.18 2dlvA10 PHE 47 HB3 -0.43 0.10 0.07 -0.04 3.06 2.76 2dlvA10 PHE 47 HD2 -0.51 0.04 -0.15 -0.04 7.28 6.62 2dlvA10 PHE 47 HE2 -0.29 -0.02 -0.22 -0.04 7.38 6.82 2dlvA10 PHE 47 HZ -0.14 -0.08 -0.12 -0.04 7.32 6.93 2dlvA10 TRP 48 H 0.27 0.27 -0.15 -0.55 7.97 7.81 2dlvA10 TRP 48 HA -0.10 -0.01 0.36 -0.75 4.62 4.11 2dlvA10 TRP 48 HB2 0.12 0.05 0.15 -0.04 3.23 3.52 2dlvA10 TRP 48 HB3 0.04 0.11 0.15 -0.04 3.23 3.48 2dlvA10 TRP 48 HD1 0.21 -0.04 0.03 -0.04 7.22 7.39 2dlvA10 TRP 48 HE1 0.13 -0.02 -0.01 -0.04 10.20 10.26 2dlvA10 TRP 48 HE3 -0.05 0.07 -0.46 -0.04 7.59 7.11 2dlvA10 TRP 48 HZ2 -0.11 -0.02 -0.05 -0.04 7.44 7.22 2dlvA10 TRP 48 HZ3 -0.08 0.04 -0.09 -0.04 7.13 6.96 2dlvA10 TRP 48 HH2 -0.10 0.05 -0.13 -0.04 7.19 6.97 2dlvA10 ILE 49 H 0.26 0.57 -0.31 -0.55 8.25 8.22 2dlvA10 ILE 49 HA 0.22 0.02 0.40 -0.75 4.18 4.07 2dlvA10 ILE 49 HB 0.09 0.12 0.04 -0.04 1.89 2.10 2dlvA10 ILE 49 HG12 0.29 -0.02 -0.03 -0.04 1.49 1.69 2dlvA10 ILE 49 HG13 0.37 0.10 0.04 -0.04 1.21 1.67 2dlvA10 ILE 49 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 2dlvA10 ILE 49 HD13 0.11 -0.03 -0.11 -0.04 0.88 0.81 2dlvA10 ALA 50 H -0.19 0.36 -0.25 -0.55 8.40 7.78 2dlvA10 ALA 50 HA -0.11 -0.01 0.31 -0.75 4.34 3.78 2dlvA10 ALA 50 HB3 -0.35 0.03 0.09 -0.04 1.41 1.15 2dlvA10 CYS 51 H -0.64 0.47 -0.37 -0.55 8.50 7.41 2dlvA10 CYS 51 HA -0.39 -0.01 0.35 -0.75 4.58 3.78 2dlvA10 CYS 51 HB2 -0.69 0.26 0.16 -0.04 2.97 2.66 2dlvA10 CYS 51 HB3 -0.39 -0.03 -0.04 -0.04 2.97 2.46 2dlvA10 GLU 52 H -0.50 0.38 -0.06 -0.55 8.60 7.87 2dlvA10 GLU 52 HA -0.23 -0.00 0.37 -0.75 4.29 3.67 2dlvA10 GLU 52 HB2 -0.21 0.16 0.19 -0.04 2.09 2.19 2dlvA10 GLU 52 HB3 -0.14 -0.01 -0.00 -0.04 1.99 1.79 2dlvA10 GLU 52 HG2 -1.10 0.04 0.09 -0.04 2.34 1.33 2dlvA10 GLU 52 HG3 -0.50 0.01 0.01 -0.04 2.34 1.81 2dlvA10 ASP 53 H -0.10 0.51 -0.17 -0.55 8.40 8.08 2dlvA10 ASP 53 HA -0.04 0.02 0.44 -0.75 4.63 4.30 2dlvA10 ASP 53 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 2dlvA10 ASP 53 HB3 -0.02 0.08 -0.00 -0.04 2.70 2.72 2dlvA10 PHE 54 H 0.04 0.42 -0.35 -0.55 8.34 7.89 2dlvA10 PHE 54 HA -0.04 -0.05 0.42 -0.75 4.62 4.20 2dlvA10 PHE 54 HB2 -0.10 -0.07 0.01 -0.04 3.15 2.95 2dlvA10 PHE 54 HB3 -0.14 0.08 0.30 -0.04 3.06 3.27 2dlvA10 PHE 54 HD2 0.07 0.01 -0.08 -0.04 7.28 7.24 2dlvA10 PHE 54 HE2 0.06 0.08 -0.07 -0.04 7.38 7.42 2dlvA10 PHE 54 HZ -0.09 0.12 -0.21 -0.04 7.32 7.10 2dlvA10 LYS 55 H 0.16 0.68 0.03 -0.55 8.42 8.74 2dlvA10 LYS 55 HA -0.14 0.02 0.48 -0.75 4.32 3.93 2dlvA10 LYS 55 HB2 0.00 -0.06 0.01 -0.04 1.87 1.78 2dlvA10 LYS 55 HB3 0.13 0.01 0.14 -0.04 1.79 2.03 2dlvA10 LYS 55 HG2 -0.02 0.23 0.25 -0.04 1.46 1.88 2dlvA10 LYS 55 HG3 -0.04 0.01 0.11 -0.04 1.46 1.50 2dlvA10 LYS 55 HD2 -0.09 -0.04 0.04 -0.04 1.69 1.56 2dlvA10 LYS 55 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.53 2dlvA10 LYS 55 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 2dlvA10 LYS 55 HE3 -0.19 -0.08 -0.20 -0.04 2.99 2.48 2dlvA10 LYS 56 H -0.06 0.34 -0.24 -0.55 8.42 7.91 2dlvA10 LYS 56 HA -0.06 -0.05 0.29 -0.75 4.32 3.75 2dlvA10 LYS 56 HB2 -0.06 0.21 0.04 -0.04 1.87 2.02 2dlvA10 LYS 56 HB3 -0.04 -0.11 0.04 -0.04 1.79 1.64 2dlvA10 LYS 56 HG2 -0.04 -0.05 0.08 -0.04 1.46 1.40 2dlvA10 LYS 56 HG3 -0.05 0.20 0.23 -0.04 1.46 1.80 2dlvA10 LYS 56 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.59 2dlvA10 LYS 56 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 2dlvA10 LYS 56 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.88 2dlvA10 LYS 56 HE3 -0.03 0.08 0.04 -0.04 2.99 3.04 2dlvA10 SER 57 H -0.18 0.27 -0.88 -0.55 8.46 7.13 2dlvA10 SER 57 HA -0.10 -0.16 0.38 -0.75 4.49 3.86 2dlvA10 SER 57 HB2 -0.20 -0.06 0.08 -0.04 3.95 3.73 2dlvA10 SER 57 HB3 -0.37 0.25 0.12 -0.04 3.93 3.89 2dlvA10 LYS 58 H -0.07 -0.08 0.26 -0.55 8.42 7.98 2dlvA10 LYS 58 HA -0.06 0.26 0.90 -0.75 4.32 4.67 2dlvA10 LYS 58 HB2 -0.04 0.11 0.10 -0.04 1.87 1.99 2dlvA10 LYS 58 HB3 -0.04 -0.11 0.17 -0.04 1.79 1.77 2dlvA10 LYS 58 HG2 -0.03 -0.02 -0.12 -0.04 1.46 1.25 2dlvA10 LYS 58 HG3 -0.03 0.02 0.06 -0.04 1.46 1.48 2dlvA10 LYS 58 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 2dlvA10 LYS 58 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2dlvA10 LYS 58 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2dlvA10 LYS 58 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.83 2dlvA10 GLY 59 H -0.05 -0.07 0.17 -0.55 8.43 7.93 2dlvA10 GLY 59 HA2 -0.02 0.25 0.76 -0.51 4.01 4.49 2dlvA10 GLY 59 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 2dlvA10 PRO 60 HA -0.07 0.18 0.41 -0.51 4.44 4.44 2dlvA10 PRO 60 HB2 0.23 0.08 -0.00 -0.04 2.28 2.55 2dlvA10 PRO 60 HB3 0.05 0.10 0.10 -0.04 2.02 2.22 2dlvA10 PRO 60 HG2 0.06 -0.09 0.17 -0.04 2.03 2.13 2dlvA10 PRO 60 HG3 0.04 0.11 0.12 -0.04 2.03 2.26 2dlvA10 PRO 60 HD2 0.01 0.06 0.26 -0.04 3.68 3.96 2dlvA10 PRO 60 HD3 0.00 0.24 0.23 -0.04 3.65 4.08 2dlvA10 GLN 61 H 0.08 0.15 0.02 -0.55 8.47 8.17 2dlvA10 GLN 61 HA 0.18 0.10 0.34 -0.75 4.36 4.22 2dlvA10 GLN 61 HB2 0.03 0.02 0.14 -0.04 2.15 2.31 2dlvA10 GLN 61 HB3 0.03 -0.07 0.08 -0.04 2.02 2.02 2dlvA10 GLN 61 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 2dlvA10 GLN 61 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 2dlvA10 GLN 61 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2dlvA10 GLN 61 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2dlvA10 GLN 62 H 0.01 0.06 -0.23 -0.55 8.47 7.76 2dlvA10 GLN 62 HA 0.02 0.01 0.35 -0.75 4.36 3.98 2dlvA10 GLN 62 HB2 -0.03 -0.08 0.10 -0.04 2.15 2.10 2dlvA10 GLN 62 HB3 -0.09 0.13 0.03 -0.04 2.02 2.05 2dlvA10 GLN 62 HG2 -0.05 0.07 0.01 -0.04 2.40 2.39 2dlvA10 GLN 62 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 2dlvA10 GLN 62 HE21 -0.02 0.06 0.00 -0.04 6.97 6.97 2dlvA10 GLN 62 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2dlvA10 ILE 63 H -0.10 0.23 -0.28 -0.55 8.25 7.55 2dlvA10 ILE 63 HA -0.27 0.00 0.33 -0.75 4.18 3.49 2dlvA10 ILE 63 HB -0.26 0.16 0.17 -0.04 1.89 1.92 2dlvA10 ILE 63 HG12 -0.61 0.02 -0.06 -0.04 1.49 0.80 2dlvA10 ILE 63 HG13 -0.27 0.02 0.03 -0.04 1.21 0.95 2dlvA10 ILE 63 HG23 -0.07 0.00 -0.25 -0.04 0.93 0.57 2dlvA10 ILE 63 HD13 -0.16 -0.05 -0.17 -0.04 0.88 0.45 2dlvA10 HIS 64 H -0.04 0.58 -0.13 -0.55 8.41 8.27 2dlvA10 HIS 64 HA 0.07 0.07 0.40 -0.75 4.63 4.42 2dlvA10 HIS 64 HB2 0.02 0.09 0.19 -0.04 3.26 3.52 2dlvA10 HIS 64 HB3 0.02 -0.05 0.03 -0.04 3.20 3.17 2dlvA10 HIS 64 HD2 0.00 0.05 0.07 -0.04 6.97 7.05 2dlvA10 HIS 64 HE1 -0.01 -0.10 -0.06 -0.04 7.75 7.54 2dlvA10 LEU 65 H 0.14 0.52 -0.02 -0.55 8.37 8.46 2dlvA10 LEU 65 HA 0.09 -0.01 0.39 -0.75 4.35 4.06 2dlvA10 LEU 65 HB2 0.07 0.05 0.20 -0.04 1.64 1.91 2dlvA10 LEU 65 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 2dlvA10 LEU 65 HG 0.07 0.29 -0.03 -0.04 1.64 1.94 2dlvA10 LEU 65 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 2dlvA10 LEU 65 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 2dlvA10 LYS 66 H 0.11 0.63 0.01 -0.55 8.42 8.62 2dlvA10 LYS 66 HA 0.14 -0.05 0.39 -0.75 4.32 4.04 2dlvA10 LYS 66 HB2 0.27 0.14 0.12 -0.04 1.87 2.36 2dlvA10 LYS 66 HB3 0.32 -0.04 -0.04 -0.04 1.79 1.99 2dlvA10 LYS 66 HG2 0.09 -0.04 -0.01 -0.04 1.46 1.47 2dlvA10 LYS 66 HG3 0.08 -0.06 0.04 -0.04 1.46 1.48 2dlvA10 LYS 66 HD2 -0.03 0.05 -0.10 -0.04 1.69 1.57 2dlvA10 LYS 66 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 2dlvA10 LYS 66 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.87 2dlvA10 LYS 66 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.89 2dlvA10 ALA 67 H 0.34 0.79 -0.08 -0.55 8.40 8.90 2dlvA10 ALA 67 HA 0.54 -0.11 0.32 -0.75 4.34 4.34 2dlvA10 ALA 67 HB3 0.19 0.03 0.11 -0.04 1.41 1.70 2dlvA10 LYS 68 H 0.17 0.67 -0.23 -0.55 8.42 8.48 2dlvA10 LYS 68 HA 0.10 -0.01 0.50 -0.75 4.32 4.15 2dlvA10 LYS 68 HB2 0.07 0.12 0.16 -0.04 1.87 2.18 2dlvA10 LYS 68 HB3 0.08 0.04 0.18 -0.04 1.79 2.05 2dlvA10 LYS 68 HG2 0.03 -0.06 -0.09 -0.04 1.46 1.30 2dlvA10 LYS 68 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 2dlvA10 LYS 68 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2dlvA10 LYS 68 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 2dlvA10 LYS 68 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2dlvA10 LYS 68 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2dlvA10 ALA 69 H 0.13 0.67 0.10 -0.55 8.40 8.75 2dlvA10 ALA 69 HA 0.09 -0.01 0.34 -0.75 4.34 4.00 2dlvA10 ALA 69 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 2dlvA10 ILE 70 H 0.17 0.81 -0.03 -0.55 8.25 8.65 2dlvA10 ILE 70 HA 0.29 -0.01 0.35 -0.75 4.18 4.06 2dlvA10 ILE 70 HB 0.05 0.13 -0.01 -0.04 1.89 2.02 2dlvA10 ILE 70 HG12 0.07 -0.05 -0.01 -0.04 1.49 1.46 2dlvA10 ILE 70 HG13 0.10 0.05 0.04 -0.04 1.21 1.36 2dlvA10 ILE 70 HG23 -0.05 -0.04 -0.09 -0.04 0.93 0.71 2dlvA10 ILE 70 HD13 -0.24 -0.04 -0.17 -0.04 0.88 0.40 2dlvA10 TYR 71 H 0.35 0.51 -0.40 -0.55 8.29 8.19 2dlvA10 TYR 71 HA 0.22 -0.10 0.44 -0.75 4.56 4.37 2dlvA10 TYR 71 HB2 0.18 0.24 0.23 -0.04 3.06 3.67 2dlvA10 TYR 71 HB3 0.11 0.17 0.34 -0.04 2.98 3.56 2dlvA10 TYR 71 HD2 0.06 0.06 -0.20 -0.04 7.15 7.03 2dlvA10 TYR 71 HE2 -0.00 -0.03 -0.20 -0.04 6.85 6.58 2dlvA10 GLU 72 H 0.35 0.62 0.06 -0.55 8.60 9.09 2dlvA10 GLU 72 HA 0.19 -0.09 0.33 -0.75 4.29 3.97 2dlvA10 GLU 72 HB2 0.10 0.11 0.02 -0.04 2.09 2.27 2dlvA10 GLU 72 HB3 0.08 -0.03 0.09 -0.04 1.99 2.09 2dlvA10 GLU 72 HG2 0.19 -0.07 0.02 -0.04 2.34 2.44 2dlvA10 GLU 72 HG3 0.20 0.07 0.09 -0.04 2.34 2.66 2dlvA10 LYS 73 H 0.08 0.07 -1.42 -0.55 8.42 6.60 2dlvA10 LYS 73 HA -0.20 0.05 0.68 -0.75 4.32 4.09 2dlvA10 LYS 73 HB2 -0.10 0.21 -0.00 -0.04 1.87 1.94 2dlvA10 LYS 73 HB3 -0.15 0.06 0.18 -0.04 1.79 1.83 2dlvA10 LYS 73 HG2 -2.05 -0.03 -0.20 -0.04 1.46 -0.86 2dlvA10 LYS 73 HG3 -0.53 -0.07 -0.01 -0.04 1.46 0.81 2dlvA10 LYS 73 HD2 -0.07 0.04 -0.13 -0.04 1.69 1.49 2dlvA10 LYS 73 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.53 2dlvA10 LYS 73 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 2dlvA10 LYS 73 HE3 -0.21 -0.03 -0.07 -0.04 2.99 2.64 2dlvA10 PHE 74 H 0.14 0.65 0.20 -0.55 8.34 8.77 2dlvA10 PHE 74 HA -0.03 0.17 0.53 -0.75 4.62 4.54 2dlvA10 PHE 74 HB2 -0.03 -0.06 0.05 -0.04 3.15 3.07 2dlvA10 PHE 74 HB3 -0.14 -0.07 0.02 -0.04 3.06 2.83 2dlvA10 PHE 74 HD2 0.12 0.28 0.04 -0.04 7.28 7.68 2dlvA10 PHE 74 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.31 2dlvA10 PHE 74 HZ 0.06 0.01 -0.29 -0.04 7.32 7.06 2dlvA10 ILE 75 H 0.09 0.14 0.26 -0.55 8.25 8.20 2dlvA10 ILE 75 HA -0.19 -0.07 0.34 -0.75 4.18 3.51 2dlvA10 ILE 75 HB -0.80 0.05 0.26 -0.04 1.89 1.35 2dlvA10 ILE 75 HG12 0.12 0.04 0.07 -0.04 1.49 1.68 2dlvA10 ILE 75 HG13 -0.00 0.01 0.03 -0.04 1.21 1.20 2dlvA10 ILE 75 HG23 -0.90 -0.02 -0.15 -0.04 0.93 -0.19 2dlvA10 ILE 75 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 2dlvA10 GLN 76 H -0.31 0.44 -0.10 -0.55 8.47 7.96 2dlvA10 GLN 76 HA -0.11 -0.04 0.32 -0.75 4.36 3.77 2dlvA10 GLN 76 HB2 0.07 -0.09 0.02 -0.04 2.15 2.11 2dlvA10 GLN 76 HB3 0.12 -0.01 -0.05 -0.04 2.02 2.05 2dlvA10 GLN 76 HG2 0.01 0.06 -0.26 -0.04 2.40 2.16 2dlvA10 GLN 76 HG3 -0.01 -0.16 -0.65 -0.04 2.39 1.53 2dlvA10 GLN 76 HE21 -0.01 0.04 -1.08 -0.04 6.97 5.88 2dlvA10 GLN 76 HE22 0.02 -0.05 -0.14 -0.04 7.69 7.48 2dlvA10 THR 77 H -0.03 0.04 0.16 -0.55 8.28 7.90 2dlvA10 THR 77 HA -0.03 0.26 0.55 -0.75 4.39 4.41 2dlvA10 THR 77 HB -0.01 -0.09 0.13 -0.04 4.32 4.31 2dlvA10 THR 77 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.12 2dlvA10 ASP 78 H -0.00 -0.02 -0.10 -0.55 8.40 7.73 2dlvA10 ASP 78 HA -0.01 0.12 0.41 -0.75 4.63 4.39 2dlvA10 ASP 78 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 2dlvA10 ASP 78 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2dlvA10 ALA 79 H -0.03 0.14 -1.44 -0.55 8.40 6.52 2dlvA10 ALA 79 HA -0.05 0.16 0.78 -0.75 4.34 4.47 2dlvA10 ALA 79 HB3 -0.09 -0.02 -0.24 -0.04 1.41 1.02 2dlvA10 PRO 80 HA -0.03 0.10 0.45 -0.51 4.44 4.45 2dlvA10 PRO 80 HB2 -0.04 -0.01 0.00 -0.04 2.28 2.19 2dlvA10 PRO 80 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 2dlvA10 PRO 80 HG2 -0.12 -0.00 0.10 -0.04 2.03 1.97 2dlvA10 PRO 80 HG3 -0.06 0.01 0.10 -0.04 2.03 2.04 2dlvA10 PRO 80 HD2 -0.11 0.21 0.32 -0.04 3.68 4.06 2dlvA10 PRO 80 HD3 -0.05 0.17 0.25 -0.04 3.65 3.98 2dlvA10 LYS 81 H -0.18 0.32 -0.11 -0.55 8.42 7.89 2dlvA10 LYS 81 HA -0.00 0.12 0.77 -0.75 4.32 4.45 2dlvA10 LYS 81 HB2 -0.89 0.13 -0.11 -0.04 1.87 0.96 2dlvA10 LYS 81 HB3 0.06 -0.13 0.09 -0.04 1.79 1.77 2dlvA10 LYS 81 HG2 -0.19 -0.02 -0.12 -0.04 1.46 1.09 2dlvA10 LYS 81 HG3 -0.22 -0.04 -0.07 -0.04 1.46 1.09 2dlvA10 LYS 81 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 2dlvA10 LYS 81 HD3 0.06 -0.12 -0.02 -0.04 1.68 1.56 2dlvA10 LYS 81 HE2 0.01 0.29 -0.17 -0.04 2.99 3.07 2dlvA10 LYS 81 HE3 -0.04 -0.12 -0.51 -0.04 2.99 2.28 2dlvA10 GLU 82 H -0.05 0.22 -0.55 -0.55 8.60 7.67 2dlvA10 GLU 82 HA 0.01 0.14 0.50 -0.75 4.29 4.18 2dlvA10 GLU 82 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.06 2dlvA10 GLU 82 HB3 -0.04 0.04 0.15 -0.04 1.99 2.10 2dlvA10 GLU 82 HG2 -0.02 0.19 0.18 -0.04 2.34 2.65 2dlvA10 GLU 82 HG3 -0.01 -0.09 0.05 -0.04 2.34 2.24 2dlvA10 VAL 83 H 0.05 0.10 0.23 -0.55 8.24 8.07 2dlvA10 VAL 83 HA 0.03 0.14 0.65 -0.75 4.13 4.19 2dlvA10 VAL 83 HB -0.02 -0.14 0.09 -0.04 2.12 2.01 2dlvA10 VAL 83 HG13 0.16 0.02 -0.11 -0.04 0.97 0.99 2dlvA10 VAL 83 HG23 -0.25 -0.01 -0.19 -0.04 0.95 0.47 2dlvA10 ASN 84 H -0.01 0.09 0.09 -0.55 8.53 8.15 2dlvA10 ASN 84 HA -0.02 0.13 0.54 -0.75 4.76 4.66 2dlvA10 ASN 84 HB2 -0.01 -0.04 0.18 -0.04 2.88 2.97 2dlvA10 ASN 84 HB3 -0.00 0.00 0.04 -0.04 2.79 2.79 2dlvA10 ASN 84 HD21 0.00 -0.03 0.07 -0.04 7.03 7.03 2dlvA10 ASN 84 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 2dlvA10 LEU 85 H -0.03 0.37 0.23 -0.55 8.37 8.39 2dlvA10 LEU 85 HA -0.04 0.09 0.90 -0.75 4.35 4.55 2dlvA10 LEU 85 HB2 -0.09 0.18 0.01 -0.04 1.64 1.69 2dlvA10 LEU 85 HB3 -0.07 -0.07 -0.06 -0.04 1.64 1.40 2dlvA10 LEU 85 HG -0.18 0.01 -0.53 -0.04 1.64 0.89 2dlvA10 LEU 85 HD13 -0.24 0.01 -0.16 -0.04 0.93 0.50 2dlvA10 LEU 85 HD23 -0.15 -0.05 -0.00 -0.04 0.89 0.65 2dlvA10 ASP 86 H 0.01 0.11 0.12 -0.55 8.40 8.09 2dlvA10 ASP 86 HA 0.07 0.14 0.49 -0.75 4.63 4.57 2dlvA10 ASP 86 HB2 0.04 0.11 0.13 -0.04 2.71 2.96 2dlvA10 ASP 86 HB3 0.09 -0.18 0.08 -0.04 2.70 2.64 2dlvA10 PHE 87 H 0.21 0.19 0.19 -0.55 8.34 8.38 2dlvA10 PHE 87 HA 0.01 0.17 0.38 -0.75 4.62 4.42 2dlvA10 PHE 87 HB2 0.02 0.09 0.17 -0.04 3.15 3.39 2dlvA10 PHE 87 HB3 0.04 -0.07 0.15 -0.04 3.06 3.14 2dlvA10 PHE 87 HD2 0.02 0.00 -0.17 -0.04 7.28 7.10 2dlvA10 PHE 87 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 2dlvA10 PHE 87 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2dlvA10 HIS 88 H 0.35 0.10 -0.10 -0.55 8.41 8.21 2dlvA10 HIS 88 HA 0.19 0.09 0.37 -0.75 4.63 4.52 2dlvA10 HIS 88 HB2 0.11 0.07 0.09 -0.04 3.26 3.49 2dlvA10 HIS 88 HB3 0.08 -0.06 0.09 -0.04 3.20 3.26 2dlvA10 HIS 88 HD2 0.05 0.03 -0.00 -0.04 6.97 7.01 2dlvA10 HIS 88 HE1 0.02 0.03 -0.08 -0.04 7.75 7.68 2dlvA10 THR 89 H 0.25 0.04 -0.26 -0.55 8.28 7.76 2dlvA10 THR 89 HA 0.17 0.02 0.32 -0.75 4.39 4.14 2dlvA10 THR 89 HB 0.05 0.14 0.06 -0.04 4.32 4.52 2dlvA10 THR 89 HG23 0.04 0.01 -0.07 -0.04 1.22 1.15 2dlvA10 LYS 90 H -0.05 0.49 -0.36 -0.55 8.42 7.96 2dlvA10 LYS 90 HA -0.12 0.02 0.38 -0.75 4.32 3.84 2dlvA10 LYS 90 HB2 -0.25 0.10 0.14 -0.04 1.87 1.82 2dlvA10 LYS 90 HB3 -0.24 -0.04 -0.07 -0.04 1.79 1.40 2dlvA10 LYS 90 HG2 -0.19 0.07 -0.05 -0.04 1.46 1.25 2dlvA10 LYS 90 HG3 -0.12 -0.11 -0.10 -0.04 1.46 1.09 2dlvA10 LYS 90 HD2 -0.08 0.05 -0.26 -0.04 1.69 1.36 2dlvA10 LYS 90 HD3 -0.17 -0.10 -0.05 -0.04 1.68 1.32 2dlvA10 LYS 90 HE2 -0.11 0.09 0.03 -0.04 2.99 2.95 2dlvA10 LYS 90 HE3 -0.11 0.02 0.04 -0.04 2.99 2.91 2dlvA10 GLU 91 H -0.23 0.69 0.03 -0.55 8.60 8.55 2dlvA10 GLU 91 HA -0.13 0.02 0.40 -0.75 4.29 3.83 2dlvA10 GLU 91 HB2 -0.23 0.03 0.11 -0.04 2.09 1.96 2dlvA10 GLU 91 HB3 -0.10 -0.00 0.18 -0.04 1.99 2.03 2dlvA10 GLU 91 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 2dlvA10 GLU 91 HG3 -0.03 -0.03 -0.12 -0.04 2.34 2.12 2dlvA10 VAL 92 H -0.21 0.69 0.02 -0.55 8.24 8.20 2dlvA10 VAL 92 HA -0.11 -0.01 0.34 -0.75 4.13 3.60 2dlvA10 VAL 92 HB -0.13 0.08 0.09 -0.04 2.12 2.12 2dlvA10 VAL 92 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 2dlvA10 VAL 92 HG23 -0.53 0.04 0.01 -0.04 0.95 0.43 2dlvA10 ILE 93 H -0.04 0.45 -0.36 -0.55 8.25 7.75 2dlvA10 ILE 93 HA -0.03 0.00 0.31 -0.75 4.18 3.72 2dlvA10 ILE 93 HB 0.05 0.16 0.12 -0.04 1.89 2.18 2dlvA10 ILE 93 HG12 -0.07 -0.03 0.01 -0.04 1.49 1.36 2dlvA10 ILE 93 HG13 -0.02 0.15 0.13 -0.04 1.21 1.44 2dlvA10 ILE 93 HG23 0.18 -0.03 -0.10 -0.04 0.93 0.94 2dlvA10 ILE 93 HD13 0.07 -0.05 -0.04 -0.04 0.88 0.82 2dlvA10 THR 94 H 0.07 0.53 -0.14 -0.55 8.28 8.20 2dlvA10 THR 94 HA 0.18 -0.01 0.37 -0.75 4.39 4.17 2dlvA10 THR 94 HB 0.02 0.12 0.21 -0.04 4.32 4.62 2dlvA10 THR 94 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 2dlvA10 ASN 95 H -0.01 0.47 -0.20 -0.55 8.53 8.25 2dlvA10 ASN 95 HA -0.02 0.10 0.65 -0.75 4.76 4.74 2dlvA10 ASN 95 HB2 -0.02 0.07 0.08 -0.04 2.88 2.96 2dlvA10 ASN 95 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 2dlvA10 ASN 95 HD21 -0.02 0.39 0.03 -0.04 7.03 7.38 2dlvA10 ASN 95 HD22 -0.01 -0.07 -0.05 -0.04 7.74 7.57 2dlvA10 SER 96 H -0.02 0.58 -0.05 -0.55 8.46 8.42 2dlvA10 SER 96 HA -0.03 0.05 0.68 -0.75 4.49 4.44 2dlvA10 SER 96 HB2 -0.05 0.07 0.09 -0.04 3.95 4.02 2dlvA10 SER 96 HB3 -0.07 -0.02 0.03 -0.04 3.93 3.83 2dlvA10 ILE 97 H -0.03 0.20 -0.78 -0.55 8.25 7.10 2dlvA10 ILE 97 HA -0.03 0.03 0.47 -0.75 4.18 3.91 2dlvA10 ILE 97 HB -0.08 0.20 0.10 -0.04 1.89 2.06 2dlvA10 ILE 97 HG12 -0.34 -0.05 -0.00 -0.04 1.49 1.05 2dlvA10 ILE 97 HG13 -0.04 -0.03 0.06 -0.04 1.21 1.16 2dlvA10 ILE 97 HG23 -0.11 -0.03 -0.09 -0.04 0.93 0.65 2dlvA10 ILE 97 HD13 0.15 -0.02 -0.08 -0.04 0.88 0.89 2dlvA10 THR 98 H -0.01 0.08 -0.42 -0.55 8.28 7.39 2dlvA10 THR 98 HA 0.12 0.19 0.84 -0.75 4.39 4.79 2dlvA10 THR 98 HB -0.00 0.00 -0.01 -0.04 4.32 4.27 2dlvA10 THR 98 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 2dlvA10 GLN 99 H -0.00 0.01 -0.25 -0.55 8.47 7.68 2dlvA10 GLN 99 HA 0.04 0.20 0.82 -0.75 4.36 4.66 2dlvA10 GLN 99 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 2dlvA10 GLN 99 HB3 -0.01 -0.04 0.16 -0.04 2.02 2.09 2dlvA10 GLN 99 HG2 0.02 -0.07 -0.36 -0.04 2.40 1.95 2dlvA10 GLN 99 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.32 2dlvA10 GLN 99 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2dlvA10 GLN 99 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 2dlvA10 PRO 100 HA -0.16 -0.05 0.50 -0.51 4.44 4.22 2dlvA10 PRO 100 HB2 -0.12 -0.01 -0.06 -0.04 2.28 2.04 2dlvA10 PRO 100 HB3 -0.20 0.08 0.09 -0.04 2.02 1.95 2dlvA10 PRO 100 HG2 -0.14 -0.03 -0.11 -0.04 2.03 1.70 2dlvA10 PRO 100 HG3 -0.03 0.18 -0.09 -0.04 2.03 2.05 2dlvA10 PRO 100 HD2 0.01 0.19 -1.13 -0.04 3.68 2.71 2dlvA10 PRO 100 HD3 -0.02 -0.09 -0.72 -0.04 3.65 2.77 2dlvA10 THR 101 H -0.20 0.05 0.22 -0.55 8.28 7.80 2dlvA10 THR 101 HA -0.06 0.27 0.66 -0.75 4.39 4.51 2dlvA10 THR 101 HB 0.04 -0.10 0.17 -0.04 4.32 4.40 2dlvA10 THR 101 HG23 -0.03 0.06 -0.03 -0.04 1.22 1.18 2dlvA10 LEU 102 H 0.07 0.22 0.13 -0.55 8.37 8.24 2dlvA10 LEU 102 HA 0.01 0.18 0.35 -0.75 4.35 4.13 2dlvA10 LEU 102 HB2 0.11 -0.09 0.10 -0.04 1.64 1.72 2dlvA10 LEU 102 HB3 0.04 0.06 0.10 -0.04 1.64 1.79 2dlvA10 LEU 102 HG -0.05 -0.11 0.05 -0.04 1.64 1.50 2dlvA10 LEU 102 HD13 -0.03 0.04 0.07 -0.04 0.93 0.97 2dlvA10 LEU 102 HD23 -0.23 0.08 0.06 -0.04 0.89 0.77 2dlvA10 HIS 103 H 0.09 0.00 -0.60 -0.55 8.41 7.35 2dlvA10 HIS 103 HA 0.08 0.26 0.81 -0.75 4.63 5.02 2dlvA10 HIS 103 HB2 0.01 -0.04 0.14 -0.04 3.26 3.33 2dlvA10 HIS 103 HB3 0.02 0.09 -0.05 -0.04 3.20 3.22 2dlvA10 HIS 103 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2dlvA10 HIS 103 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.74 2dlvA10 SER 104 H -0.06 0.78 -0.29 -0.55 8.46 8.34 2dlvA10 SER 104 HA -0.30 0.04 0.41 -0.75 4.49 3.88 2dlvA10 SER 104 HB2 -0.42 0.06 0.09 -0.04 3.95 3.64 2dlvA10 SER 104 HB3 -0.23 -0.14 0.19 -0.04 3.93 3.72 2dlvA10 PHE 105 H -0.21 0.23 -0.43 -0.55 8.34 7.38 2dlvA10 PHE 105 HA -0.07 0.11 0.66 -0.75 4.62 4.57 2dlvA10 PHE 105 HB2 -0.45 0.10 -0.03 -0.04 3.15 2.72 2dlvA10 PHE 105 HB3 -0.21 -0.06 0.09 -0.04 3.06 2.84 2dlvA10 PHE 105 HD2 -0.92 -0.02 -0.07 -0.04 7.28 6.23 2dlvA10 PHE 105 HE2 -0.32 0.03 -0.09 -0.04 7.38 6.96 2dlvA10 PHE 105 HZ -0.01 0.17 0.02 -0.04 7.32 7.46 2dlvA10 ASP 106 H 0.00 0.59 -0.65 -0.55 8.40 7.79 2dlvA10 ASP 106 HA 0.03 0.07 0.37 -0.75 4.63 4.35 2dlvA10 ASP 106 HB2 0.12 0.02 0.18 -0.04 2.71 2.99 2dlvA10 ASP 106 HB3 0.08 -0.00 0.10 -0.04 2.70 2.83 2dlvA10 ALA 107 H 0.05 0.21 -0.18 -0.55 8.40 7.92 2dlvA10 ALA 107 HA 0.06 0.14 0.55 -0.75 4.34 4.34 2dlvA10 ALA 107 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 2dlvA10 ALA 108 H 0.11 0.16 -0.08 -0.55 8.40 8.04 2dlvA10 ALA 108 HA 0.06 0.00 0.33 -0.75 4.34 3.98 2dlvA10 ALA 108 HB3 0.26 0.03 0.02 -0.04 1.41 1.68 2dlvA10 GLN 109 H 0.18 0.46 -0.47 -0.55 8.47 8.09 2dlvA10 GLN 109 HA 0.31 -0.01 0.33 -0.75 4.36 4.24 2dlvA10 GLN 109 HB2 -0.00 0.27 0.11 -0.04 2.15 2.49 2dlvA10 GLN 109 HB3 0.02 0.08 0.01 -0.04 2.02 2.09 2dlvA10 GLN 109 HG2 -0.08 -0.04 -0.05 -0.04 2.40 2.18 2dlvA10 GLN 109 HG3 -0.18 -0.06 0.07 -0.04 2.39 2.18 2dlvA10 GLN 109 HE21 -1.58 0.00 0.06 -0.04 6.97 5.42 2dlvA10 GLN 109 HE22 -0.84 -0.02 -0.01 -0.04 7.69 6.78 2dlvA10 SER 110 H 0.11 0.35 -0.30 -0.55 8.46 8.08 2dlvA10 SER 110 HA 0.21 -0.02 0.35 -0.75 4.49 4.28 2dlvA10 SER 110 HB2 0.08 0.06 0.18 -0.04 3.95 4.23 2dlvA10 SER 110 HB3 0.09 0.11 0.18 -0.04 3.93 4.26 2dlvA10 ARG 111 H 0.09 0.33 -0.19 -0.55 8.46 8.14 2dlvA10 ARG 111 HA 0.06 -0.02 0.38 -0.75 4.34 4.01 2dlvA10 ARG 111 HB2 0.01 0.23 0.22 -0.04 1.90 2.32 2dlvA10 ARG 111 HB3 0.00 0.13 0.09 -0.04 1.80 1.98 2dlvA10 ARG 111 HG2 0.04 -0.00 0.07 -0.04 1.67 1.74 2dlvA10 ARG 111 HG3 0.01 -0.10 0.10 -0.04 1.67 1.65 2dlvA10 ARG 111 HD2 0.03 0.02 0.06 -0.04 3.22 3.29 2dlvA10 ARG 111 HD3 0.02 -0.10 0.05 -0.04 3.22 3.16 2dlvA10 VAL 112 H 0.10 0.37 -0.08 -0.55 8.24 8.08 2dlvA10 VAL 112 HA 0.08 0.01 0.46 -0.75 4.13 3.93 2dlvA10 VAL 112 HB 0.36 0.02 0.20 -0.04 2.12 2.66 2dlvA10 VAL 112 HG13 0.27 -0.04 0.03 -0.04 0.97 1.19 2dlvA10 VAL 112 HG23 -0.05 -0.01 0.04 -0.04 0.95 0.89 2dlvA10 TYR 113 H 0.43 0.73 0.09 -0.55 8.29 8.99 2dlvA10 TYR 113 HA 0.36 -0.05 0.35 -0.75 4.56 4.46 2dlvA10 TYR 113 HB2 0.45 -0.01 0.06 -0.04 3.06 3.52 2dlvA10 TYR 113 HB3 0.21 0.08 0.12 -0.04 2.98 3.35 2dlvA10 TYR 113 HD2 0.28 0.02 -0.04 -0.04 7.15 7.38 2dlvA10 TYR 113 HE2 0.09 -0.02 -0.05 -0.04 6.85 6.82 2dlvA10 GLN 114 H 0.20 0.75 -0.20 -0.55 8.47 8.67 2dlvA10 GLN 114 HA -0.21 -0.02 0.45 -0.75 4.36 3.82 2dlvA10 GLN 114 HB2 0.05 0.11 0.17 -0.04 2.15 2.44 2dlvA10 GLN 114 HB3 0.00 -0.06 0.01 -0.04 2.02 1.93 2dlvA10 GLN 114 HG2 0.26 0.09 0.11 -0.04 2.40 2.81 2dlvA10 GLN 114 HG3 0.11 -0.06 -0.01 -0.04 2.39 2.38 2dlvA10 GLN 114 HE21 0.07 -0.00 -0.01 -0.04 6.97 6.98 2dlvA10 GLN 114 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 2dlvA10 LEU 115 H 0.02 0.75 0.14 -0.55 8.37 8.73 2dlvA10 LEU 115 HA -0.03 -0.04 0.41 -0.75 4.35 3.94 2dlvA10 LEU 115 HB2 0.02 0.11 0.33 -0.04 1.64 2.07 2dlvA10 LEU 115 HB3 0.00 -0.09 0.07 -0.04 1.64 1.58 2dlvA10 LEU 115 HG 0.01 0.01 0.17 -0.04 1.64 1.79 2dlvA10 LEU 115 HD13 0.01 -0.06 -0.09 -0.04 0.93 0.75 2dlvA10 LEU 115 HD23 0.00 -0.03 0.07 -0.04 0.89 0.89 2dlvA10 MET 116 H -0.07 0.77 -0.21 -0.55 8.47 8.42 2dlvA10 MET 116 HA -0.05 -0.06 0.60 -0.75 4.52 4.25 2dlvA10 MET 116 HB2 -0.23 0.10 0.09 -0.04 2.15 2.07 2dlvA10 MET 116 HB3 -0.04 -0.08 -0.03 -0.04 2.03 1.83 2dlvA10 MET 116 HG2 0.13 -0.05 -0.02 -0.04 2.63 2.65 2dlvA10 MET 116 HG3 0.07 0.13 0.01 -0.04 2.56 2.73 2dlvA10 MET 116 HE3 0.20 0.03 -0.22 -0.04 2.10 2.07 2dlvA10 GLU 117 H -0.71 0.71 0.13 -0.55 8.60 8.18 2dlvA10 GLU 117 HA -1.37 -0.11 0.34 -0.75 4.29 2.41 2dlvA10 GLU 117 HB2 -0.96 -0.06 0.17 -0.04 2.09 1.20 2dlvA10 GLU 117 HB3 -0.59 0.10 0.22 -0.04 1.99 1.69 2dlvA10 GLU 117 HG2 -0.23 0.08 -0.11 -0.04 2.34 2.03 2dlvA10 GLU 117 HG3 -0.35 -0.16 0.12 -0.04 2.34 1.91 2dlvA10 GLN 118 H -0.23 0.46 -0.87 -0.55 8.47 7.28 2dlvA10 GLN 118 HA -0.06 0.02 0.49 -0.75 4.36 4.05 2dlvA10 GLN 118 HB2 -0.06 0.18 0.20 -0.04 2.15 2.42 2dlvA10 GLN 118 HB3 -0.04 -0.07 0.03 -0.04 2.02 1.91 2dlvA10 GLN 118 HG2 -0.09 0.08 -0.03 -0.04 2.40 2.32 2dlvA10 GLN 118 HG3 -0.04 -0.08 -0.12 -0.04 2.39 2.11 2dlvA10 GLN 118 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 2dlvA10 GLN 118 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.60 2dlvA10 ASP 119 H -0.05 0.31 0.17 -0.55 8.40 8.29 2dlvA10 ASP 119 HA -0.01 0.14 0.85 -0.75 4.63 4.86 2dlvA10 ASP 119 HB2 0.03 -0.05 0.23 -0.04 2.71 2.89 2dlvA10 ASP 119 HB3 0.04 -0.01 0.07 -0.04 2.70 2.75 2dlvA10 SER 120 H 0.05 0.15 0.24 -0.55 8.46 8.35 2dlvA10 SER 120 HA 0.42 -0.01 0.31 -0.75 4.49 4.46 2dlvA10 SER 120 HB2 0.05 -0.07 0.11 -0.04 3.95 4.00 2dlvA10 SER 120 HB3 0.64 0.00 -0.04 -0.04 3.93 4.49 2dlvA10 TYR 121 H -0.13 0.53 -0.48 -0.55 8.29 7.66 2dlvA10 TYR 121 HA 0.03 -0.02 0.26 -0.75 4.56 4.07 2dlvA10 TYR 121 HB2 -0.85 -0.13 0.01 -0.04 3.06 2.05 2dlvA10 TYR 121 HB3 -0.33 0.31 0.03 -0.04 2.98 2.94 2dlvA10 TYR 121 HD2 0.07 0.10 0.02 -0.04 7.15 7.30 2dlvA10 TYR 121 HE2 0.08 0.04 -0.14 -0.04 6.85 6.79 2dlvA10 THR 122 H -0.10 0.26 -0.23 -0.55 8.28 7.65 2dlvA10 THR 122 HA -0.54 0.00 0.35 -0.75 4.39 3.45 2dlvA10 THR 122 HB -0.15 -0.07 0.03 -0.04 4.32 4.10 2dlvA10 THR 122 HG23 -0.13 0.06 0.13 -0.04 1.22 1.25 2dlvA10 ARG 123 H -0.05 0.57 -0.02 -0.55 8.46 8.41 2dlvA10 ARG 123 HA -0.11 -0.02 0.31 -0.75 4.34 3.76 2dlvA10 ARG 123 HB2 0.09 -0.00 -0.04 -0.04 1.90 1.91 2dlvA10 ARG 123 HB3 0.16 0.02 -0.05 -0.04 1.80 1.89 2dlvA10 ARG 123 HG2 0.23 -0.02 -0.11 -0.04 1.67 1.73 2dlvA10 ARG 123 HG3 0.03 -0.02 0.01 -0.04 1.67 1.66 2dlvA10 ARG 123 HD2 0.31 -0.01 -0.07 -0.04 3.22 3.41 2dlvA10 ARG 123 HD3 0.17 -0.00 -0.03 -0.04 3.22 3.31 2dlvA10 PHE 124 H -0.07 0.76 -0.20 -0.55 8.34 8.29 2dlvA10 PHE 124 HA -1.18 -0.12 0.37 -0.75 4.62 2.93 2dlvA10 PHE 124 HB2 0.16 -0.05 0.10 -0.04 3.15 3.32 2dlvA10 PHE 124 HB3 -0.05 0.32 0.22 -0.04 3.06 3.51 2dlvA10 PHE 124 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.24 2dlvA10 PHE 124 HE2 0.22 -0.03 -0.18 -0.04 7.38 7.36 2dlvA10 PHE 124 HZ 0.19 -0.03 -0.12 -0.04 7.32 7.32 2dlvA10 LEU 125 H -0.36 0.55 -0.09 -0.55 8.37 7.93 2dlvA10 LEU 125 HA -1.57 -0.10 0.31 -0.75 4.35 2.24 2dlvA10 LEU 125 HB2 -0.45 0.15 0.08 -0.04 1.64 1.38 2dlvA10 LEU 125 HB3 -0.67 -0.09 0.02 -0.04 1.64 0.86 2dlvA10 LEU 125 HG -0.49 0.27 0.10 -0.04 1.64 1.47 2dlvA10 LEU 125 HD13 -0.60 -0.03 -0.05 -0.04 0.93 0.21 2dlvA10 LEU 125 HD23 -0.59 -0.04 -0.08 -0.04 0.89 0.14 2dlvA10 LYS 126 H -0.35 0.48 -0.39 -0.55 8.42 7.60 2dlvA10 LYS 126 HA -0.16 0.00 0.49 -0.75 4.32 3.90 2dlvA10 LYS 126 HB2 -0.17 0.17 0.16 -0.04 1.87 1.99 2dlvA10 LYS 126 HB3 -0.10 -0.12 0.05 -0.04 1.79 1.58 2dlvA10 LYS 126 HG2 -0.13 -0.04 -0.02 -0.04 1.46 1.23 2dlvA10 LYS 126 HG3 -0.18 0.13 -0.04 -0.04 1.46 1.33 2dlvA10 LYS 126 HD2 -0.09 -0.03 -0.06 -0.04 1.69 1.48 2dlvA10 LYS 126 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.52 2dlvA10 LYS 126 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 2dlvA10 LYS 126 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 2dlvA10 SER 127 H -0.39 0.55 -0.03 -0.55 8.46 8.04 2dlvA10 SER 127 HA -0.08 -0.04 0.46 -0.75 4.49 4.08 2dlvA10 SER 127 HB2 0.01 -0.11 0.11 -0.04 3.95 3.91 2dlvA10 SER 127 HB3 -0.63 0.05 0.12 -0.04 3.93 3.42 2dlvA10 ASP 128 H -0.00 0.16 0.23 -0.55 8.40 8.24 2dlvA10 ASP 128 HA 0.00 0.12 0.34 -0.75 4.63 4.33 2dlvA10 ASP 128 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 2dlvA10 ASP 128 HB3 0.02 0.04 0.18 -0.04 2.70 2.89 2dlvA10 ILE 129 H 0.05 0.05 -0.39 -0.55 8.25 7.41 2dlvA10 ILE 129 HA 0.08 0.03 0.30 -0.75 4.18 3.84 2dlvA10 ILE 129 HB 0.21 0.02 0.01 -0.04 1.89 2.09 2dlvA10 ILE 129 HG12 0.11 0.02 0.00 -0.04 1.49 1.57 2dlvA10 ILE 129 HG13 0.11 -0.08 0.03 -0.04 1.21 1.23 2dlvA10 ILE 129 HG23 0.23 -0.00 -0.08 -0.04 0.93 1.04 2dlvA10 ILE 129 HD13 0.21 0.01 -0.07 -0.04 0.88 0.99 2dlvA10 TYR 130 H -0.04 0.38 -0.24 -0.55 8.29 7.84 2dlvA10 TYR 130 HA 0.02 -0.03 0.41 -0.75 4.56 4.20 2dlvA10 TYR 130 HB2 -1.89 -0.09 -0.08 -0.04 3.06 0.96 2dlvA10 TYR 130 HB3 -0.70 0.39 0.05 -0.04 2.98 2.68 2dlvA10 TYR 130 HD2 -0.07 0.05 -0.16 -0.04 7.15 6.93 2dlvA10 TYR 130 HE2 0.25 -0.01 -0.10 -0.04 6.85 6.95 2dlvA10 LEU 131 H 0.10 0.46 -0.11 -0.55 8.37 8.27 2dlvA10 LEU 131 HA 0.02 -0.01 0.30 -0.75 4.35 3.91 2dlvA10 LEU 131 HB2 0.02 0.02 0.05 -0.04 1.64 1.68 2dlvA10 LEU 131 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 2dlvA10 LEU 131 HG 0.07 0.21 -0.10 -0.04 1.64 1.77 2dlvA10 LEU 131 HD13 -0.01 0.04 -0.11 -0.04 0.93 0.81 2dlvA10 LEU 131 HD23 0.07 0.00 0.02 -0.04 0.89 0.94 2dlvA10 ASP 132 H -0.00 0.63 -0.51 -0.55 8.40 7.97 2dlvA10 ASP 132 HA -0.01 0.04 0.30 -0.75 4.63 4.21 2dlvA10 ASP 132 HB2 0.02 -0.04 -0.00 -0.04 2.71 2.64 2dlvA10 ASP 132 HB3 0.03 0.24 0.14 -0.04 2.70 3.07 2dlvA10 LEU 133 H -0.00 0.41 -0.02 -0.55 8.37 8.21 2dlvA10 LEU 133 HA 0.02 -0.09 0.39 -0.75 4.35 3.92 2dlvA10 LEU 133 HB2 -0.02 0.24 0.17 -0.04 1.64 1.98 2dlvA10 LEU 133 HB3 0.08 -0.16 0.01 -0.04 1.64 1.52 2dlvA10 LEU 133 HG 0.14 -0.06 0.13 -0.04 1.64 1.80 2dlvA10 LEU 133 HD13 0.18 0.03 0.13 -0.04 0.93 1.23 2dlvA10 LEU 133 HD23 0.47 -0.03 -0.03 -0.04 0.89 1.27 2dlvA10 MET 134 H -0.21 0.34 -0.40 -0.55 8.47 7.65 2dlvA10 MET 134 HA -0.16 -0.01 0.26 -0.75 4.52 3.85 2dlvA10 MET 134 HB2 -0.14 -0.03 -0.02 -0.04 2.15 1.91 2dlvA10 MET 134 HB3 -0.29 -0.13 -0.03 -0.04 2.03 1.53 2dlvA10 MET 134 HG2 -0.32 0.05 -0.00 -0.04 2.63 2.31 2dlvA10 MET 134 HG3 -0.11 0.28 0.02 -0.04 2.56 2.72 2dlvA10 MET 134 HE3 0.01 -0.03 -0.11 -0.04 2.10 1.94 2dlvA10 SER 135 H -0.08 0.46 -0.12 -0.55 8.46 8.17 2dlvA10 SER 135 HA -0.04 0.01 0.56 -0.75 4.49 4.27 2dlvA10 SER 135 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.94 2dlvA10 SER 135 HB3 -0.02 -0.06 0.09 -0.04 3.93 3.90 2dlvA10 GLY 136 H -0.05 0.12 -1.07 -0.55 8.43 6.88 2dlvA10 GLY 136 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.83 2dlvA10 GLY 136 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 2dlvA10 PRO 137 HA -0.01 0.05 0.43 -0.51 4.44 4.41 2dlvA10 PRO 137 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 2dlvA10 PRO 137 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2dlvA10 PRO 137 HG2 -0.00 -0.00 0.13 -0.04 2.03 2.11 2dlvA10 PRO 137 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 2dlvA10 PRO 137 HD2 -0.01 0.12 0.17 -0.04 3.68 3.92 2dlvA10 PRO 137 HD3 -0.00 0.10 0.16 -0.04 3.65 3.87 2dlvA10 SER 138 H -0.02 0.20 0.19 -0.55 8.46 8.29 2dlvA10 SER 138 HA -0.03 0.05 0.57 -0.75 4.49 4.33 2dlvA10 SER 138 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.88 2dlvA10 SER 138 HB3 -0.03 0.11 0.08 -0.04 3.93 4.05 2dlvA10 SER 139 H -0.02 0.16 0.18 -0.55 8.46 8.24 2dlvA10 SER 139 HA -0.01 -0.04 0.35 -0.75 4.49 4.03 2dlvA10 SER 139 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 2dlvA10 SER 139 HB3 -0.01 -0.00 0.17 -0.04 3.93 4.04 2dlvA10 GLY 140 H -0.01 0.07 0.15 -0.55 8.43 8.10 2dlvA10 GLY 140 HA2 -0.01 -0.00 0.17 -0.51 4.01 3.66 2dlvA10 GLY 140 HA3 -0.01 0.24 0.74 -0.51 4.01 4.47