============================================================================= 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 -5.759 -0.532 -9.496 -99.200 -91.000 TRP6 15 1.020 -6.798 -1.385 -7.558 -99.200 -91.000 PHE 19 1.000 4.162 -3.786 -7.416 -99.200 -91.000 HIS 25 0.900 -6.637 4.397 -7.040 -99.200 -91.000 PHE 32 1.000 1.112 -6.224 -3.550 -99.200 -91.000 PHE 35 1.000 -1.842 -12.451 -2.894 -99.200 -91.000 PHE 40 1.000 1.910 -17.225 5.997 -99.200 -91.000 PHE 47 1.000 13.349 -2.553 3.337 -99.200 -91.000 TRP 48 1.040 7.899 -0.348 -2.767 -99.200 -91.000 TRP6 48 1.020 6.516 1.553 -2.575 -99.200 -91.000 PHE 54 1.000 15.740 6.013 5.922 -99.200 -91.000 HIS 64 0.900 22.524 8.232 12.832 -99.200 -91.000 TYR 71 0.840 20.085 -4.107 11.302 -99.200 -91.000 PHE 74 1.000 10.275 -4.119 7.283 -99.200 -91.000 PHE 87 1.000 27.438 -11.668 2.762 -99.200 -91.000 HIS 88 0.900 28.202 -6.021 -1.451 -99.200 -91.000 HIS 103 0.900 22.187 7.844 -0.332 -99.200 -91.000 PHE 105 1.000 16.524 1.353 5.556 -99.200 -91.000 TYR 113 0.840 9.302 -1.866 -8.257 -99.200 -91.000 TYR 121 0.840 1.231 -6.492 -11.605 -99.200 -91.000 PHE 124 1.000 -3.988 -6.705 -5.871 -99.200 -91.000 TYR 130 0.840 -7.264 -6.772 -10.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlvA11 GLY 1 HA2 0.01 -0.03 0.18 -0.51 4.01 3.67 2dlvA11 GLY 1 HA3 0.01 -0.10 0.19 -0.51 4.01 3.60 2dlvA11 SER 2 H 0.01 0.06 0.11 -0.55 8.46 8.09 2dlvA11 SER 2 HA 0.01 0.11 0.60 -0.75 4.49 4.46 2dlvA11 SER 2 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 2dlvA11 SER 2 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2dlvA11 SER 3 H 0.01 0.01 0.06 -0.55 8.46 7.99 2dlvA11 SER 3 HA 0.01 0.15 0.74 -0.75 4.49 4.65 2dlvA11 SER 3 HB2 0.01 -0.03 0.04 -0.04 3.95 3.94 2dlvA11 SER 3 HB3 0.01 0.08 0.06 -0.04 3.93 4.04 2dlvA11 GLY 4 H 0.02 0.14 0.16 -0.55 8.43 8.21 2dlvA11 GLY 4 HA2 0.02 0.23 0.88 -0.51 4.01 4.64 2dlvA11 GLY 4 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 2dlvA11 SER 5 H 0.02 0.16 0.12 -0.55 8.46 8.22 2dlvA11 SER 5 HA 0.01 0.25 0.84 -0.75 4.49 4.84 2dlvA11 SER 5 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 2dlvA11 SER 5 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 2dlvA11 SER 6 H 0.03 0.12 -0.14 -0.55 8.46 7.91 2dlvA11 SER 6 HA 0.03 0.16 0.92 -0.75 4.49 4.85 2dlvA11 SER 6 HB2 0.05 0.00 0.07 -0.04 3.95 4.03 2dlvA11 SER 6 HB3 0.06 -0.04 0.01 -0.04 3.93 3.91 2dlvA11 GLY 7 H 0.04 0.09 0.01 -0.55 8.43 8.02 2dlvA11 GLY 7 HA2 0.06 -0.09 0.35 -0.51 4.01 3.83 2dlvA11 GLY 7 HA3 0.03 0.27 0.85 -0.51 4.01 4.64 2dlvA11 SER 8 H -0.02 0.07 0.17 -0.55 8.46 8.13 2dlvA11 SER 8 HA -0.08 0.40 1.00 -0.75 4.49 5.05 2dlvA11 SER 8 HB2 -0.02 0.05 0.00 -0.04 3.95 3.94 2dlvA11 SER 8 HB3 -0.06 -0.10 0.09 -0.04 3.93 3.82 2dlvA11 PRO 9 HA -0.33 0.09 0.37 -0.51 4.44 4.05 2dlvA11 PRO 9 HB2 -0.15 -0.02 0.01 -0.04 2.28 2.08 2dlvA11 PRO 9 HB3 -0.16 0.24 0.16 -0.04 2.02 2.21 2dlvA11 PRO 9 HG2 -0.10 -0.05 0.12 -0.04 2.03 1.95 2dlvA11 PRO 9 HG3 -0.09 0.18 0.12 -0.04 2.03 2.20 2dlvA11 PRO 9 HD2 -0.09 0.04 0.28 -0.04 3.68 3.87 2dlvA11 PRO 9 HD3 -0.10 0.39 0.25 -0.04 3.65 4.14 2dlvA11 GLU 10 H -0.15 0.21 -0.09 -0.55 8.60 8.02 2dlvA11 GLU 10 HA -0.13 0.09 0.31 -0.75 4.29 3.81 2dlvA11 GLU 10 HB2 -0.08 0.05 0.09 -0.04 2.09 2.12 2dlvA11 GLU 10 HB3 -0.11 -0.04 -0.02 -0.04 1.99 1.79 2dlvA11 GLU 10 HG2 -0.08 0.00 -0.06 -0.04 2.34 2.16 2dlvA11 GLU 10 HG3 -0.06 0.04 0.03 -0.04 2.34 2.31 2dlvA11 GLU 11 H -0.34 0.15 -0.71 -0.55 8.60 7.14 2dlvA11 GLU 11 HA -0.31 0.12 0.57 -0.75 4.29 3.92 2dlvA11 GLU 11 HB2 -0.72 0.13 0.07 -0.04 2.09 1.52 2dlvA11 GLU 11 HB3 -0.30 -0.02 0.01 -0.04 1.99 1.65 2dlvA11 GLU 11 HG2 -0.19 -0.07 -0.06 -0.04 2.34 1.98 2dlvA11 GLU 11 HG3 -0.10 -0.04 0.02 -0.04 2.34 2.17 2dlvA11 ALA 12 H -0.82 0.19 -0.02 -0.55 8.40 7.20 2dlvA11 ALA 12 HA -1.21 0.01 0.37 -0.75 4.34 2.76 2dlvA11 ALA 12 HB3 -0.66 0.04 0.09 -0.04 1.41 0.83 2dlvA11 VAL 13 H -0.26 0.47 -0.12 -0.55 8.24 7.78 2dlvA11 VAL 13 HA -0.01 0.04 0.28 -0.75 4.13 3.69 2dlvA11 VAL 13 HB -0.08 -0.02 0.04 -0.04 2.12 2.02 2dlvA11 VAL 13 HG13 -0.10 0.00 -0.09 -0.04 0.97 0.74 2dlvA11 VAL 13 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.82 2dlvA11 LYS 14 H -0.12 0.20 -0.68 -0.55 8.42 7.27 2dlvA11 LYS 14 HA 0.08 0.09 0.53 -0.75 4.32 4.26 2dlvA11 LYS 14 HB2 0.09 0.13 0.15 -0.04 1.87 2.21 2dlvA11 LYS 14 HB3 0.11 -0.09 0.03 -0.04 1.79 1.80 2dlvA11 LYS 14 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2dlvA11 LYS 14 HG3 -0.05 0.17 0.08 -0.04 1.46 1.62 2dlvA11 LYS 14 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 2dlvA11 LYS 14 HD3 0.02 -0.05 0.00 -0.04 1.68 1.62 2dlvA11 LYS 14 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2dlvA11 LYS 14 HE3 -0.05 0.22 0.03 -0.04 2.99 3.15 2dlvA11 TRP 15 H 0.19 0.66 0.11 -0.55 7.97 8.38 2dlvA11 TRP 15 HA 0.14 -0.09 0.31 -0.75 4.62 4.23 2dlvA11 TRP 15 HB2 0.36 0.18 0.13 -0.04 3.23 3.86 2dlvA11 TRP 15 HB3 0.42 -0.05 0.01 -0.04 3.23 3.57 2dlvA11 TRP 15 HD1 0.01 -0.08 -0.05 -0.04 7.22 7.06 2dlvA11 TRP 15 HE1 -0.21 -0.07 -0.05 -0.04 10.20 9.83 2dlvA11 TRP 15 HE3 0.28 0.06 -0.03 -0.04 7.59 7.86 2dlvA11 TRP 15 HZ2 0.29 -0.15 -0.11 -0.04 7.44 7.43 2dlvA11 TRP 15 HZ3 0.19 0.03 -0.05 -0.04 7.13 7.26 2dlvA11 TRP 15 HH2 0.13 0.00 -0.29 -0.04 7.19 7.00 2dlvA11 GLY 16 H 0.31 0.38 -0.72 -0.55 8.43 7.86 2dlvA11 GLY 16 HA2 0.19 0.02 0.36 -0.51 4.01 4.07 2dlvA11 GLY 16 HA3 0.14 0.03 0.23 -0.51 4.01 3.90 2dlvA11 GLU 17 H 0.24 0.38 -0.76 -0.55 8.60 7.92 2dlvA11 GLU 17 HA 0.11 0.13 0.79 -0.75 4.29 4.56 2dlvA11 GLU 17 HB2 0.12 0.09 0.20 -0.04 2.09 2.46 2dlvA11 GLU 17 HB3 0.08 -0.12 0.01 -0.04 1.99 1.92 2dlvA11 GLU 17 HG2 0.07 0.01 -0.00 -0.04 2.34 2.38 2dlvA11 GLU 17 HG3 0.10 0.09 0.15 -0.04 2.34 2.63 2dlvA11 SER 18 H 0.14 0.27 0.12 -0.55 8.46 8.45 2dlvA11 SER 18 HA -0.04 0.18 0.57 -0.75 4.49 4.45 2dlvA11 SER 18 HB2 -0.02 -0.13 0.10 -0.04 3.95 3.87 2dlvA11 SER 18 HB3 0.02 0.23 -0.09 -0.04 3.93 4.06 2dlvA11 PHE 19 H -0.33 0.22 0.15 -0.55 8.34 7.83 2dlvA11 PHE 19 HA -0.69 0.14 0.40 -0.75 4.62 3.72 2dlvA11 PHE 19 HB2 -0.86 0.08 0.17 -0.04 3.15 2.49 2dlvA11 PHE 19 HB3 -0.34 -0.02 0.13 -0.04 3.06 2.79 2dlvA11 PHE 19 HD2 -0.46 0.04 0.02 -0.04 7.28 6.84 2dlvA11 PHE 19 HE2 -0.93 0.05 -0.00 -0.04 7.38 6.46 2dlvA11 PHE 19 HZ -0.68 0.01 -0.03 -0.04 7.32 6.57 2dlvA11 ASP 20 H -0.05 0.10 -0.15 -0.55 8.40 7.75 2dlvA11 ASP 20 HA -0.22 0.08 0.34 -0.75 4.63 4.08 2dlvA11 ASP 20 HB2 -0.03 0.07 -0.07 -0.04 2.71 2.63 2dlvA11 ASP 20 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 2dlvA11 LYS 21 H -0.06 0.11 -0.22 -0.55 8.42 7.70 2dlvA11 LYS 21 HA -0.01 0.01 0.30 -0.75 4.32 3.86 2dlvA11 LYS 21 HB2 0.06 0.22 0.09 -0.04 1.87 2.20 2dlvA11 LYS 21 HB3 0.13 -0.00 -0.09 -0.04 1.79 1.79 2dlvA11 LYS 21 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 2dlvA11 LYS 21 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 2dlvA11 LYS 21 HD2 0.12 0.15 -0.03 -0.04 1.69 1.89 2dlvA11 LYS 21 HD3 0.12 -0.03 -0.06 -0.04 1.68 1.66 2dlvA11 LYS 21 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 2dlvA11 LYS 21 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 2dlvA11 LEU 22 H -0.23 0.32 -0.46 -0.55 8.37 7.46 2dlvA11 LEU 22 HA -0.74 -0.05 0.40 -0.75 4.35 3.21 2dlvA11 LEU 22 HB2 -0.20 0.03 0.11 -0.04 1.64 1.54 2dlvA11 LEU 22 HB3 -0.59 0.20 0.16 -0.04 1.64 1.37 2dlvA11 LEU 22 HG -0.64 -0.04 -0.56 -0.04 1.64 0.36 2dlvA11 LEU 22 HD13 -0.58 -0.03 0.02 -0.04 0.93 0.30 2dlvA11 LEU 22 HD23 -0.64 -0.03 -0.06 -0.04 0.89 0.12 2dlvA11 LEU 23 H -0.60 0.43 0.01 -0.55 8.37 7.68 2dlvA11 LEU 23 HA -0.51 -0.00 0.38 -0.75 4.35 3.47 2dlvA11 LEU 23 HB2 -0.37 0.03 0.08 -0.04 1.64 1.34 2dlvA11 LEU 23 HB3 -0.60 -0.04 0.02 -0.04 1.64 0.98 2dlvA11 LEU 23 HG -1.37 0.18 0.02 -0.04 1.64 0.43 2dlvA11 LEU 23 HD13 -0.70 -0.03 -0.06 -0.04 0.93 0.10 2dlvA11 LEU 23 HD23 -1.30 -0.01 -0.04 -0.04 0.89 -0.50 2dlvA11 SER 24 H -0.19 0.64 -0.22 -0.55 8.46 8.15 2dlvA11 SER 24 HA -0.02 0.01 0.36 -0.75 4.49 4.09 2dlvA11 SER 24 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 2dlvA11 SER 24 HB3 0.03 -0.04 -0.07 -0.04 3.93 3.81 2dlvA11 HIS 25 H -0.03 0.54 -0.20 -0.55 8.41 8.17 2dlvA11 HIS 25 HA 0.02 0.06 0.72 -0.75 4.63 4.67 2dlvA11 HIS 25 HB2 0.12 0.10 0.10 -0.04 3.26 3.55 2dlvA11 HIS 25 HB3 -0.03 -0.06 0.17 -0.04 3.20 3.23 2dlvA11 HIS 25 HD2 0.11 0.07 0.02 -0.04 6.97 7.13 2dlvA11 HIS 25 HE1 0.23 -0.02 0.02 -0.04 7.75 7.94 2dlvA11 ARG 26 H -0.22 0.22 0.18 -0.55 8.46 8.08 2dlvA11 ARG 26 HA -0.10 0.14 0.33 -0.75 4.34 3.96 2dlvA11 ARG 26 HB2 -0.09 0.11 0.15 -0.04 1.90 2.03 2dlvA11 ARG 26 HB3 -0.18 -0.11 0.19 -0.04 1.80 1.66 2dlvA11 ARG 26 HG2 -0.04 -0.03 -0.13 -0.04 1.67 1.43 2dlvA11 ARG 26 HG3 -0.04 -0.02 -0.06 -0.04 1.67 1.51 2dlvA11 ARG 26 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2dlvA11 ARG 26 HD3 -0.03 0.04 0.02 -0.04 3.22 3.21 2dlvA11 ASP 27 H -0.21 0.11 -0.07 -0.55 8.40 7.69 2dlvA11 ASP 27 HA 0.10 0.04 0.34 -0.75 4.63 4.35 2dlvA11 ASP 27 HB2 0.67 -0.03 0.04 -0.04 2.71 3.35 2dlvA11 ASP 27 HB3 0.51 0.05 -0.01 -0.04 2.70 3.21 2dlvA11 GLY 28 H 0.10 0.07 -0.43 -0.55 8.43 7.62 2dlvA11 GLY 28 HA2 -1.83 -0.04 0.39 -0.51 4.01 2.02 2dlvA11 GLY 28 HA3 -1.36 0.11 0.37 -0.51 4.01 2.62 2dlvA11 LEU 29 H -0.28 0.64 0.02 -0.55 8.37 8.21 2dlvA11 LEU 29 HA -0.32 -0.05 0.35 -0.75 4.35 3.58 2dlvA11 LEU 29 HB2 -0.28 0.12 0.10 -0.04 1.64 1.54 2dlvA11 LEU 29 HB3 -0.14 0.04 0.17 -0.04 1.64 1.66 2dlvA11 LEU 29 HG -0.08 -0.07 -0.28 -0.04 1.64 1.17 2dlvA11 LEU 29 HD13 -0.34 -0.03 -0.00 -0.04 0.93 0.52 2dlvA11 LEU 29 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 2dlvA11 GLU 30 H -0.08 0.75 -0.02 -0.55 8.60 8.70 2dlvA11 GLU 30 HA -0.01 -0.00 0.37 -0.75 4.29 3.90 2dlvA11 GLU 30 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 2dlvA11 GLU 30 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 2dlvA11 GLU 30 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.25 2dlvA11 GLU 30 HG3 -0.02 0.15 -0.15 -0.04 2.34 2.28 2dlvA11 ALA 31 H 0.06 0.64 -0.02 -0.55 8.40 8.53 2dlvA11 ALA 31 HA 0.18 -0.03 0.33 -0.75 4.34 4.06 2dlvA11 ALA 31 HB3 0.40 0.02 0.05 -0.04 1.41 1.84 2dlvA11 PHE 32 H -0.15 0.47 -0.47 -0.55 8.34 7.63 2dlvA11 PHE 32 HA -1.04 -0.03 0.35 -0.75 4.62 3.15 2dlvA11 PHE 32 HB2 -0.90 0.08 0.10 -0.04 3.15 2.39 2dlvA11 PHE 32 HB3 -0.39 0.23 0.18 -0.04 3.06 3.03 2dlvA11 PHE 32 HD2 -0.44 0.04 -0.04 -0.04 7.28 6.80 2dlvA11 PHE 32 HE2 0.04 -0.01 -0.23 -0.04 7.38 7.14 2dlvA11 PHE 32 HZ -0.01 -0.10 -0.12 -0.04 7.32 7.06 2dlvA11 THR 33 H -0.04 0.59 -0.06 -0.55 8.28 8.22 2dlvA11 THR 33 HA -0.29 -0.08 0.36 -0.75 4.39 3.63 2dlvA11 THR 33 HB -0.02 0.17 0.16 -0.04 4.32 4.59 2dlvA11 THR 33 HG23 -0.02 -0.04 -0.08 -0.04 1.22 1.04 2dlvA11 ARG 34 H 0.00 0.52 -0.21 -0.55 8.46 8.21 2dlvA11 ARG 34 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 2dlvA11 ARG 34 HB2 0.13 0.33 0.21 -0.04 1.90 2.53 2dlvA11 ARG 34 HB3 0.10 -0.04 0.01 -0.04 1.80 1.83 2dlvA11 ARG 34 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 2dlvA11 ARG 34 HG3 0.06 0.08 -0.01 -0.04 1.67 1.77 2dlvA11 ARG 34 HD2 0.10 -0.02 0.01 -0.04 3.22 3.26 2dlvA11 ARG 34 HD3 0.07 0.00 -0.02 -0.04 3.22 3.23 2dlvA11 PHE 35 H 0.21 0.47 -0.06 -0.55 8.34 8.41 2dlvA11 PHE 35 HA 0.02 -0.03 0.38 -0.75 4.62 4.23 2dlvA11 PHE 35 HB2 0.22 -0.09 0.14 -0.04 3.15 3.37 2dlvA11 PHE 35 HB3 0.04 0.26 0.17 -0.04 3.06 3.48 2dlvA11 PHE 35 HD2 -0.07 -0.02 -0.03 -0.04 7.28 7.12 2dlvA11 PHE 35 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 2dlvA11 PHE 35 HZ -0.02 0.01 -0.07 -0.04 7.32 7.20 2dlvA11 LEU 36 H -0.21 0.45 -0.43 -0.55 8.37 7.64 2dlvA11 LEU 36 HA -0.58 0.06 0.52 -0.75 4.35 3.60 2dlvA11 LEU 36 HB2 -0.26 0.16 0.17 -0.04 1.64 1.67 2dlvA11 LEU 36 HB3 -0.24 -0.18 -0.23 -0.04 1.64 0.94 2dlvA11 LEU 36 HG -0.65 0.25 -0.02 -0.04 1.64 1.18 2dlvA11 LEU 36 HD13 -0.66 -0.03 -0.09 -0.04 0.93 0.11 2dlvA11 LEU 36 HD23 -0.22 -0.01 -0.09 -0.04 0.89 0.53 2dlvA11 LYS 37 H -0.14 0.81 0.17 -0.55 8.42 8.71 2dlvA11 LYS 37 HA -0.05 -0.11 0.42 -0.75 4.32 3.82 2dlvA11 LYS 37 HB2 -0.03 0.13 0.17 -0.04 1.87 2.11 2dlvA11 LYS 37 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.78 2dlvA11 LYS 37 HG2 -0.03 -0.13 -0.01 -0.04 1.46 1.25 2dlvA11 LYS 37 HG3 -0.04 0.07 -0.36 -0.04 1.46 1.10 2dlvA11 LYS 37 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 2dlvA11 LYS 37 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 2dlvA11 LYS 37 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2dlvA11 LYS 37 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.87 2dlvA11 THR 38 H -0.12 0.51 -0.23 -0.55 8.28 7.89 2dlvA11 THR 38 HA -0.01 0.05 0.43 -0.75 4.39 4.11 2dlvA11 THR 38 HB -0.05 -0.02 0.04 -0.04 4.32 4.26 2dlvA11 THR 38 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 2dlvA11 GLU 39 H -0.38 0.26 -0.27 -0.55 8.60 7.65 2dlvA11 GLU 39 HA -0.85 0.15 0.69 -0.75 4.29 3.53 2dlvA11 GLU 39 HB2 -0.60 -0.03 0.17 -0.04 2.09 1.58 2dlvA11 GLU 39 HB3 -0.68 -0.02 0.19 -0.04 1.99 1.44 2dlvA11 GLU 39 HG2 -0.51 0.04 0.03 -0.04 2.34 1.86 2dlvA11 GLU 39 HG3 -0.58 -0.04 0.05 -0.04 2.34 1.73 2dlvA11 PHE 40 H -0.12 0.36 -0.67 -0.55 8.34 7.35 2dlvA11 PHE 40 HA -0.05 0.01 0.35 -0.75 4.62 4.17 2dlvA11 PHE 40 HB2 -0.04 -0.02 0.26 -0.04 3.15 3.31 2dlvA11 PHE 40 HB3 -0.04 0.00 0.08 -0.04 3.06 3.06 2dlvA11 PHE 40 HD2 -0.04 0.04 -0.07 -0.04 7.28 7.16 2dlvA11 PHE 40 HE2 -0.04 -0.03 0.02 -0.04 7.38 7.29 2dlvA11 PHE 40 HZ -0.03 -0.06 0.00 -0.04 7.32 7.19 2dlvA11 SER 41 H -0.24 0.54 -0.32 -0.55 8.46 7.89 2dlvA11 SER 41 HA -0.04 0.27 0.84 -0.75 4.49 4.82 2dlvA11 SER 41 HB2 -0.11 -0.02 0.09 -0.04 3.95 3.86 2dlvA11 SER 41 HB3 -0.29 0.17 -0.04 -0.04 3.93 3.72 2dlvA11 GLU 42 H -0.09 0.24 -0.31 -0.55 8.60 7.89 2dlvA11 GLU 42 HA -0.09 0.01 0.31 -0.75 4.29 3.76 2dlvA11 GLU 42 HB2 0.00 0.00 -0.08 -0.04 2.09 1.98 2dlvA11 GLU 42 HB3 -0.07 0.06 -0.03 -0.04 1.99 1.92 2dlvA11 GLU 42 HG2 0.00 0.07 -0.01 -0.04 2.34 2.35 2dlvA11 GLU 42 HG3 0.00 -0.05 -0.12 -0.04 2.34 2.13 2dlvA11 GLU 43 H 0.05 0.19 -0.52 -0.55 8.60 7.78 2dlvA11 GLU 43 HA 0.23 -0.02 0.25 -0.75 4.29 3.98 2dlvA11 GLU 43 HB2 0.16 0.04 0.02 -0.04 2.09 2.27 2dlvA11 GLU 43 HB3 0.08 0.08 0.04 -0.04 1.99 2.14 2dlvA11 GLU 43 HG2 0.08 -0.12 -0.16 -0.04 2.34 2.09 2dlvA11 GLU 43 HG3 0.13 0.03 -0.37 -0.04 2.34 2.09 2dlvA11 ASN 44 H 0.09 0.66 -0.64 -0.55 8.53 8.10 2dlvA11 ASN 44 HA 0.13 0.03 0.41 -0.75 4.76 4.58 2dlvA11 ASN 44 HB2 0.06 0.04 0.13 -0.04 2.88 3.07 2dlvA11 ASN 44 HB3 0.11 -0.08 -0.02 -0.04 2.79 2.75 2dlvA11 ASN 44 HD21 0.03 -0.06 -0.01 -0.04 7.03 6.95 2dlvA11 ASN 44 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 2dlvA11 ILE 45 H 0.10 0.30 0.09 -0.55 8.25 8.20 2dlvA11 ILE 45 HA 0.24 0.00 0.39 -0.75 4.18 4.06 2dlvA11 ILE 45 HB 0.18 -0.02 0.09 -0.04 1.89 2.10 2dlvA11 ILE 45 HG12 0.13 0.05 -0.02 -0.04 1.49 1.60 2dlvA11 ILE 45 HG13 0.11 -0.04 -0.07 -0.04 1.21 1.17 2dlvA11 ILE 45 HG23 0.04 0.00 0.00 -0.04 0.93 0.93 2dlvA11 ILE 45 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.75 2dlvA11 GLU 46 H 0.17 0.51 -0.48 -0.55 8.60 8.25 2dlvA11 GLU 46 HA 0.15 0.00 0.31 -0.75 4.29 4.00 2dlvA11 GLU 46 HB2 0.43 0.23 0.05 -0.04 2.09 2.75 2dlvA11 GLU 46 HB3 0.54 -0.00 -0.08 -0.04 1.99 2.40 2dlvA11 GLU 46 HG2 0.15 -0.04 -0.07 -0.04 2.34 2.34 2dlvA11 GLU 46 HG3 0.15 -0.04 -0.26 -0.04 2.34 2.14 2dlvA11 PHE 47 H -0.01 0.56 -0.17 -0.55 8.34 8.16 2dlvA11 PHE 47 HA -1.11 0.01 0.43 -0.75 4.62 3.20 2dlvA11 PHE 47 HB2 -1.43 0.11 0.12 -0.04 3.15 1.90 2dlvA11 PHE 47 HB3 -0.31 0.13 0.12 -0.04 3.06 2.97 2dlvA11 PHE 47 HD2 -0.56 0.04 -0.14 -0.04 7.28 6.58 2dlvA11 PHE 47 HE2 -0.17 -0.04 -0.20 -0.04 7.38 6.93 2dlvA11 PHE 47 HZ 0.11 -0.07 -0.05 -0.04 7.32 7.27 2dlvA11 TRP 48 H 0.28 0.36 -0.26 -0.55 7.97 7.80 2dlvA11 TRP 48 HA -0.01 -0.01 0.39 -0.75 4.62 4.24 2dlvA11 TRP 48 HB2 0.14 -0.02 0.06 -0.04 3.23 3.38 2dlvA11 TRP 48 HB3 0.08 0.17 0.13 -0.04 3.23 3.57 2dlvA11 TRP 48 HD1 0.28 -0.04 0.03 -0.04 7.22 7.45 2dlvA11 TRP 48 HE1 0.25 -0.02 -0.01 -0.04 10.20 10.38 2dlvA11 TRP 48 HE3 -0.02 0.10 -0.62 -0.04 7.59 7.01 2dlvA11 TRP 48 HZ2 -0.08 -0.02 -0.04 -0.04 7.44 7.26 2dlvA11 TRP 48 HZ3 -0.05 0.01 -0.05 -0.04 7.13 7.00 2dlvA11 TRP 48 HH2 -0.08 0.03 -0.05 -0.04 7.19 7.05 2dlvA11 ILE 49 H 0.27 0.46 -0.30 -0.55 8.25 8.13 2dlvA11 ILE 49 HA 0.24 0.06 0.56 -0.75 4.18 4.29 2dlvA11 ILE 49 HB 0.13 0.10 0.12 -0.04 1.89 2.20 2dlvA11 ILE 49 HG12 0.37 -0.02 -0.02 -0.04 1.49 1.77 2dlvA11 ILE 49 HG13 0.48 0.08 0.02 -0.04 1.21 1.74 2dlvA11 ILE 49 HG23 0.11 -0.02 -0.08 -0.04 0.93 0.90 2dlvA11 ILE 49 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 2dlvA11 ALA 50 H -0.12 0.67 0.04 -0.55 8.40 8.45 2dlvA11 ALA 50 HA -0.08 -0.01 0.32 -0.75 4.34 3.82 2dlvA11 ALA 50 HB3 -0.32 0.02 0.08 -0.04 1.41 1.16 2dlvA11 CYS 51 H -0.53 0.44 -0.51 -0.55 8.50 7.35 2dlvA11 CYS 51 HA -0.35 -0.03 0.35 -0.75 4.58 3.80 2dlvA11 CYS 51 HB2 -0.51 0.17 0.08 -0.04 2.97 2.66 2dlvA11 CYS 51 HB3 -0.28 -0.05 -0.05 -0.04 2.97 2.54 2dlvA11 GLU 52 H -0.34 0.33 -0.10 -0.55 8.60 7.95 2dlvA11 GLU 52 HA -0.15 -0.01 0.36 -0.75 4.29 3.74 2dlvA11 GLU 52 HB2 -0.12 0.17 0.21 -0.04 2.09 2.31 2dlvA11 GLU 52 HB3 -0.09 -0.02 0.00 -0.04 1.99 1.84 2dlvA11 GLU 52 HG2 -0.67 0.05 0.14 -0.04 2.34 1.82 2dlvA11 GLU 52 HG3 -0.29 -0.01 0.07 -0.04 2.34 2.06 2dlvA11 ASP 53 H -0.05 0.40 -0.17 -0.55 8.40 8.03 2dlvA11 ASP 53 HA -0.01 0.03 0.38 -0.75 4.63 4.27 2dlvA11 ASP 53 HB2 0.00 -0.02 0.03 -0.04 2.71 2.68 2dlvA11 ASP 53 HB3 0.01 0.08 0.03 -0.04 2.70 2.78 2dlvA11 PHE 54 H 0.08 0.63 -0.18 -0.55 8.34 8.32 2dlvA11 PHE 54 HA -0.01 -0.04 0.37 -0.75 4.62 4.18 2dlvA11 PHE 54 HB2 -0.06 -0.06 0.02 -0.04 3.15 3.01 2dlvA11 PHE 54 HB3 -0.10 0.09 0.26 -0.04 3.06 3.27 2dlvA11 PHE 54 HD2 0.10 0.01 -0.07 -0.04 7.28 7.28 2dlvA11 PHE 54 HE2 0.05 0.11 -0.06 -0.04 7.38 7.44 2dlvA11 PHE 54 HZ -0.12 0.14 -0.16 -0.04 7.32 7.14 2dlvA11 LYS 55 H 0.27 0.77 0.07 -0.55 8.42 8.98 2dlvA11 LYS 55 HA -0.21 -0.04 0.51 -0.75 4.32 3.83 2dlvA11 LYS 55 HB2 0.04 -0.10 0.09 -0.04 1.87 1.87 2dlvA11 LYS 55 HB3 0.22 -0.01 0.18 -0.04 1.79 2.13 2dlvA11 LYS 55 HG2 0.01 0.23 0.21 -0.04 1.46 1.86 2dlvA11 LYS 55 HG3 -0.02 0.03 -0.11 -0.04 1.46 1.31 2dlvA11 LYS 55 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 2dlvA11 LYS 55 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.53 2dlvA11 LYS 55 HE2 0.02 0.02 -0.11 -0.04 2.99 2.88 2dlvA11 LYS 55 HE3 -0.14 -0.06 -0.28 -0.04 2.99 2.47 2dlvA11 LYS 56 H -0.04 0.40 -0.36 -0.55 8.42 7.87 2dlvA11 LYS 56 HA -0.05 -0.03 0.42 -0.75 4.32 3.91 2dlvA11 LYS 56 HB2 -0.03 0.09 0.16 -0.04 1.87 2.04 2dlvA11 LYS 56 HB3 -0.03 -0.11 0.07 -0.04 1.79 1.68 2dlvA11 LYS 56 HG2 -0.03 -0.10 0.03 -0.04 1.46 1.33 2dlvA11 LYS 56 HG3 -0.04 0.11 0.09 -0.04 1.46 1.58 2dlvA11 LYS 56 HD2 -0.03 -0.05 -0.62 -0.04 1.69 0.96 2dlvA11 LYS 56 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.49 2dlvA11 LYS 56 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.82 2dlvA11 LYS 56 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2dlvA11 SER 57 H -0.15 0.31 -0.66 -0.55 8.46 7.42 2dlvA11 SER 57 HA -0.07 -0.05 0.34 -0.75 4.49 3.95 2dlvA11 SER 57 HB2 -0.29 0.13 0.04 -0.04 3.95 3.80 2dlvA11 SER 57 HB3 -0.12 -0.23 0.05 -0.04 3.93 3.58 2dlvA11 LYS 58 H -0.06 0.09 0.15 -0.55 8.42 8.04 2dlvA11 LYS 58 HA -0.06 0.17 0.94 -0.75 4.32 4.63 2dlvA11 LYS 58 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.90 2dlvA11 LYS 58 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 2dlvA11 LYS 58 HG2 -0.04 0.30 -0.16 -0.04 1.46 1.51 2dlvA11 LYS 58 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 2dlvA11 LYS 58 HD2 -0.03 -0.06 0.11 -0.04 1.69 1.67 2dlvA11 LYS 58 HD3 -0.03 0.03 0.04 -0.04 1.68 1.68 2dlvA11 LYS 58 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 2dlvA11 LYS 58 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2dlvA11 GLY 59 H -0.05 0.18 0.09 -0.55 8.43 8.11 2dlvA11 GLY 59 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 2dlvA11 GLY 59 HA3 -0.02 0.17 0.85 -0.51 4.01 4.49 2dlvA11 PRO 60 HA 0.06 0.14 0.44 -0.51 4.44 4.57 2dlvA11 PRO 60 HB2 0.04 0.09 0.01 -0.04 2.28 2.38 2dlvA11 PRO 60 HB3 0.05 0.08 0.11 -0.04 2.02 2.23 2dlvA11 PRO 60 HG2 -0.01 -0.07 0.18 -0.04 2.03 2.09 2dlvA11 PRO 60 HG3 -0.00 0.11 0.12 -0.04 2.03 2.21 2dlvA11 PRO 60 HD2 -0.01 0.13 0.27 -0.04 3.68 4.03 2dlvA11 PRO 60 HD3 -0.00 0.16 0.20 -0.04 3.65 3.97 2dlvA11 GLN 61 H 0.00 0.16 0.02 -0.55 8.47 8.11 2dlvA11 GLN 61 HA 0.01 0.08 0.34 -0.75 4.36 4.03 2dlvA11 GLN 61 HB2 -0.01 0.02 0.15 -0.04 2.15 2.27 2dlvA11 GLN 61 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 2dlvA11 GLN 61 HG2 -0.01 0.01 0.06 -0.04 2.40 2.42 2dlvA11 GLN 61 HG3 -0.01 0.03 0.03 -0.04 2.39 2.41 2dlvA11 GLN 61 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 2dlvA11 GLN 61 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2dlvA11 GLN 62 H 0.00 0.14 -0.28 -0.55 8.47 7.78 2dlvA11 GLN 62 HA 0.02 0.00 0.34 -0.75 4.36 3.97 2dlvA11 GLN 62 HB2 -0.03 0.05 0.02 -0.04 2.15 2.15 2dlvA11 GLN 62 HB3 -0.09 0.10 -0.07 -0.04 2.02 1.93 2dlvA11 GLN 62 HG2 -0.05 0.04 0.02 -0.04 2.40 2.37 2dlvA11 GLN 62 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.32 2dlvA11 GLN 62 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 2dlvA11 GLN 62 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2dlvA11 ILE 63 H -0.05 0.27 -0.27 -0.55 8.25 7.65 2dlvA11 ILE 63 HA -0.26 -0.01 0.26 -0.75 4.18 3.42 2dlvA11 ILE 63 HB 0.00 0.10 0.13 -0.04 1.89 2.08 2dlvA11 ILE 63 HG12 -0.36 -0.05 -0.10 -0.04 1.49 0.95 2dlvA11 ILE 63 HG13 -0.19 0.05 0.02 -0.04 1.21 1.05 2dlvA11 ILE 63 HG23 -0.03 -0.01 -0.33 -0.04 0.93 0.52 2dlvA11 ILE 63 HD13 -0.07 -0.08 -0.10 -0.04 0.88 0.59 2dlvA11 HIS 64 H 0.18 0.73 -0.19 -0.55 8.41 8.59 2dlvA11 HIS 64 HA 0.06 0.09 0.42 -0.75 4.63 4.44 2dlvA11 HIS 64 HB2 0.02 0.07 0.14 -0.04 3.26 3.45 2dlvA11 HIS 64 HB3 0.03 -0.05 -0.00 -0.04 3.20 3.14 2dlvA11 HIS 64 HD2 0.01 -0.03 0.06 -0.04 6.97 6.96 2dlvA11 HIS 64 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 2dlvA11 LEU 65 H 0.15 0.74 0.11 -0.55 8.37 8.83 2dlvA11 LEU 65 HA 0.12 -0.01 0.41 -0.75 4.35 4.12 2dlvA11 LEU 65 HB2 0.08 0.07 0.16 -0.04 1.64 1.91 2dlvA11 LEU 65 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 2dlvA11 LEU 65 HG 0.06 -0.02 0.03 -0.04 1.64 1.68 2dlvA11 LEU 65 HD13 0.06 -0.04 0.03 -0.04 0.93 0.94 2dlvA11 LEU 65 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 2dlvA11 LYS 66 H 0.14 0.86 0.04 -0.55 8.42 8.91 2dlvA11 LYS 66 HA 0.18 -0.06 0.35 -0.75 4.32 4.03 2dlvA11 LYS 66 HB2 0.43 0.09 0.03 -0.04 1.87 2.38 2dlvA11 LYS 66 HB3 0.42 -0.08 -0.01 -0.04 1.79 2.07 2dlvA11 LYS 66 HG2 0.09 -0.03 0.10 -0.04 1.46 1.57 2dlvA11 LYS 66 HG3 0.02 -0.03 -0.15 -0.04 1.46 1.26 2dlvA11 LYS 66 HD2 0.08 0.04 -0.07 -0.04 1.69 1.69 2dlvA11 LYS 66 HD3 0.12 -0.05 -0.01 -0.04 1.68 1.70 2dlvA11 LYS 66 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dlvA11 LYS 66 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 2dlvA11 ALA 67 H 0.36 0.62 -0.26 -0.55 8.40 8.58 2dlvA11 ALA 67 HA 0.53 -0.12 0.34 -0.75 4.34 4.33 2dlvA11 ALA 67 HB3 0.08 0.04 0.14 -0.04 1.41 1.63 2dlvA11 LYS 68 H 0.18 0.68 -0.06 -0.55 8.42 8.66 2dlvA11 LYS 68 HA 0.26 -0.01 0.42 -0.75 4.32 4.23 2dlvA11 LYS 68 HB2 0.13 0.08 0.16 -0.04 1.87 2.20 2dlvA11 LYS 68 HB3 0.14 0.05 0.21 -0.04 1.79 2.15 2dlvA11 LYS 68 HG2 0.16 -0.03 -0.18 -0.04 1.46 1.37 2dlvA11 LYS 68 HG3 0.17 -0.02 0.03 -0.04 1.46 1.60 2dlvA11 LYS 68 HD2 0.10 0.00 -0.00 -0.04 1.69 1.75 2dlvA11 LYS 68 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.72 2dlvA11 LYS 68 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.97 2dlvA11 LYS 68 HE3 0.09 -0.00 -0.04 -0.04 2.99 2.99 2dlvA11 ALA 69 H 0.16 0.68 -0.01 -0.55 8.40 8.69 2dlvA11 ALA 69 HA 0.08 0.00 0.33 -0.75 4.34 4.00 2dlvA11 ALA 69 HB3 0.09 -0.00 0.07 -0.04 1.41 1.53 2dlvA11 ILE 70 H 0.17 0.71 0.02 -0.55 8.25 8.60 2dlvA11 ILE 70 HA 0.25 -0.04 0.34 -0.75 4.18 3.97 2dlvA11 ILE 70 HB -0.03 0.13 0.08 -0.04 1.89 2.03 2dlvA11 ILE 70 HG12 -0.07 -0.09 -0.00 -0.04 1.49 1.29 2dlvA11 ILE 70 HG13 0.08 0.04 0.10 -0.04 1.21 1.38 2dlvA11 ILE 70 HG23 -0.51 -0.06 -0.05 -0.04 0.93 0.27 2dlvA11 ILE 70 HD13 -0.12 -0.03 -0.17 -0.04 0.88 0.51 2dlvA11 TYR 71 H 0.40 0.75 -0.26 -0.55 8.29 8.62 2dlvA11 TYR 71 HA 0.29 -0.15 0.42 -0.75 4.56 4.37 2dlvA11 TYR 71 HB2 0.20 -0.09 0.07 -0.04 3.06 3.20 2dlvA11 TYR 71 HB3 0.15 0.29 0.29 -0.04 2.98 3.68 2dlvA11 TYR 71 HD2 0.08 -0.01 0.02 -0.04 7.15 7.20 2dlvA11 TYR 71 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.77 2dlvA11 GLU 72 H 0.02 0.79 0.07 -0.55 8.60 8.94 2dlvA11 GLU 72 HA -0.65 -0.04 0.34 -0.75 4.29 3.19 2dlvA11 GLU 72 HB2 -0.05 0.09 0.07 -0.04 2.09 2.16 2dlvA11 GLU 72 HB3 -0.14 -0.05 0.12 -0.04 1.99 1.88 2dlvA11 GLU 72 HG2 -0.24 -0.06 0.04 -0.04 2.34 2.03 2dlvA11 GLU 72 HG3 0.18 0.14 0.10 -0.04 2.34 2.72 2dlvA11 LYS 73 H -0.03 0.12 -1.28 -0.55 8.42 6.68 2dlvA11 LYS 73 HA -0.23 0.03 0.64 -0.75 4.32 4.01 2dlvA11 LYS 73 HB2 -0.07 0.22 -0.01 -0.04 1.87 1.97 2dlvA11 LYS 73 HB3 -0.28 -0.06 0.19 -0.04 1.79 1.60 2dlvA11 LYS 73 HG2 -1.18 -0.05 -0.13 -0.04 1.46 0.06 2dlvA11 LYS 73 HG3 -0.34 -0.02 -0.02 -0.04 1.46 1.03 2dlvA11 LYS 73 HD2 -0.06 0.02 -0.15 -0.04 1.69 1.46 2dlvA11 LYS 73 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.51 2dlvA11 LYS 73 HE2 -0.09 -0.03 -0.08 -0.04 2.99 2.75 2dlvA11 LYS 73 HE3 -0.16 0.00 -0.07 -0.04 2.99 2.72 2dlvA11 PHE 74 H 0.28 0.50 0.16 -0.55 8.34 8.73 2dlvA11 PHE 74 HA -0.02 0.13 0.17 -0.75 4.62 4.15 2dlvA11 PHE 74 HB2 -0.03 -0.16 0.12 -0.04 3.15 3.05 2dlvA11 PHE 74 HB3 -0.07 0.04 0.03 -0.04 3.06 3.01 2dlvA11 PHE 74 HD2 0.14 0.29 0.11 -0.04 7.28 7.78 2dlvA11 PHE 74 HE2 0.05 -0.03 0.00 -0.04 7.38 7.36 2dlvA11 PHE 74 HZ 0.04 -0.03 -0.18 -0.04 7.32 7.11 2dlvA11 ILE 75 H 0.28 0.07 0.14 -0.55 8.25 8.19 2dlvA11 ILE 75 HA 0.03 -0.11 0.31 -0.75 4.18 3.66 2dlvA11 ILE 75 HB 0.31 0.14 0.25 -0.04 1.89 2.55 2dlvA11 ILE 75 HG12 0.44 0.03 0.07 -0.04 1.49 2.00 2dlvA11 ILE 75 HG13 0.56 -0.01 0.01 -0.04 1.21 1.73 2dlvA11 ILE 75 HG23 0.29 -0.03 -0.08 -0.04 0.93 1.07 2dlvA11 ILE 75 HD13 0.09 -0.03 -0.02 -0.04 0.88 0.88 2dlvA11 GLN 76 H -0.20 0.66 -0.12 -0.55 8.47 8.27 2dlvA11 GLN 76 HA -0.03 -0.13 0.33 -0.75 4.36 3.77 2dlvA11 GLN 76 HB2 -0.22 -0.05 0.01 -0.04 2.15 1.85 2dlvA11 GLN 76 HB3 -0.72 -0.05 -0.05 -0.04 2.02 1.16 2dlvA11 GLN 76 HG2 -0.21 0.03 -0.45 -0.04 2.40 1.73 2dlvA11 GLN 76 HG3 -0.13 0.05 -0.56 -0.04 2.39 1.71 2dlvA11 GLN 76 HE21 -0.10 -0.05 -0.14 -0.04 6.97 6.63 2dlvA11 GLN 76 HE22 -0.09 -0.13 0.02 -0.04 7.69 7.45 2dlvA11 THR 77 H -0.00 -0.02 0.17 -0.55 8.28 7.89 2dlvA11 THR 77 HA -0.01 0.16 0.61 -0.75 4.39 4.40 2dlvA11 THR 77 HB 0.01 -0.01 0.00 -0.04 4.32 4.28 2dlvA11 THR 77 HG23 0.01 -0.05 0.10 -0.04 1.22 1.24 2dlvA11 ASP 78 H -0.01 0.12 0.18 -0.55 8.40 8.14 2dlvA11 ASP 78 HA -0.02 0.01 0.35 -0.75 4.63 4.22 2dlvA11 ASP 78 HB2 -0.02 0.24 0.10 -0.04 2.71 3.00 2dlvA11 ASP 78 HB3 -0.02 -0.03 0.20 -0.04 2.70 2.81 2dlvA11 ALA 79 H -0.04 0.02 -0.15 -0.55 8.40 7.69 2dlvA11 ALA 79 HA -0.07 0.19 0.84 -0.75 4.34 4.54 2dlvA11 ALA 79 HB3 -0.11 0.12 0.01 -0.04 1.41 1.39 2dlvA11 PRO 80 HA -0.06 0.09 0.47 -0.51 4.44 4.43 2dlvA11 PRO 80 HB2 -0.09 -0.01 -0.01 -0.04 2.28 2.13 2dlvA11 PRO 80 HB3 -0.07 0.01 0.12 -0.04 2.02 2.04 2dlvA11 PRO 80 HG2 -0.18 0.00 0.11 -0.04 2.03 1.93 2dlvA11 PRO 80 HG3 -0.10 0.02 0.10 -0.04 2.03 2.01 2dlvA11 PRO 80 HD2 -0.13 0.33 0.32 -0.04 3.68 4.16 2dlvA11 PRO 80 HD3 -0.08 0.13 0.23 -0.04 3.65 3.89 2dlvA11 LYS 81 H -0.21 0.36 -0.10 -0.55 8.42 7.91 2dlvA11 LYS 81 HA -0.06 0.15 0.81 -0.75 4.32 4.46 2dlvA11 LYS 81 HB2 -1.22 0.02 -0.31 -0.04 1.87 0.32 2dlvA11 LYS 81 HB3 -0.50 -0.06 0.05 -0.04 1.79 1.24 2dlvA11 LYS 81 HG2 -0.25 -0.06 -0.37 -0.04 1.46 0.74 2dlvA11 LYS 81 HG3 -0.51 -0.02 -0.12 -0.04 1.46 0.77 2dlvA11 LYS 81 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.52 2dlvA11 LYS 81 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.60 2dlvA11 LYS 81 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 2dlvA11 LYS 81 HE3 -0.07 0.05 -0.16 -0.04 2.99 2.77 2dlvA11 GLU 82 H -0.07 0.08 -0.44 -0.55 8.60 7.63 2dlvA11 GLU 82 HA 0.02 0.33 0.54 -0.75 4.29 4.43 2dlvA11 GLU 82 HB2 -0.00 0.05 0.14 -0.04 2.09 2.24 2dlvA11 GLU 82 HB3 -0.04 -0.17 0.19 -0.04 1.99 1.94 2dlvA11 GLU 82 HG2 -0.01 -0.12 0.10 -0.04 2.34 2.26 2dlvA11 GLU 82 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 2dlvA11 VAL 83 H 0.04 0.27 0.12 -0.55 8.24 8.12 2dlvA11 VAL 83 HA 0.04 0.20 0.85 -0.75 4.13 4.47 2dlvA11 VAL 83 HB -0.01 -0.12 0.07 -0.04 2.12 2.01 2dlvA11 VAL 83 HG13 0.18 0.06 -0.19 -0.04 0.97 0.98 2dlvA11 VAL 83 HG23 -0.20 -0.01 -0.19 -0.04 0.95 0.50 2dlvA11 ASN 84 H 0.01 0.12 0.09 -0.55 8.53 8.21 2dlvA11 ASN 84 HA 0.01 0.13 0.64 -0.75 4.76 4.79 2dlvA11 ASN 84 HB2 0.01 -0.04 0.20 -0.04 2.88 3.01 2dlvA11 ASN 84 HB3 0.02 0.02 0.05 -0.04 2.79 2.83 2dlvA11 ASN 84 HD21 0.01 -0.03 0.07 -0.04 7.03 7.04 2dlvA11 ASN 84 HD22 0.02 0.05 0.04 -0.04 7.74 7.80 2dlvA11 LEU 85 H 0.01 0.32 0.22 -0.55 8.37 8.38 2dlvA11 LEU 85 HA -0.00 0.14 0.88 -0.75 4.35 4.62 2dlvA11 LEU 85 HB2 -0.01 0.15 0.00 -0.04 1.64 1.74 2dlvA11 LEU 85 HB3 -0.01 -0.12 0.07 -0.04 1.64 1.54 2dlvA11 LEU 85 HG -0.13 0.01 -0.51 -0.04 1.64 0.97 2dlvA11 LEU 85 HD13 -0.20 0.02 -0.09 -0.04 0.93 0.62 2dlvA11 LEU 85 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 2dlvA11 ASP 86 H 0.03 0.08 0.13 -0.55 8.40 8.09 2dlvA11 ASP 86 HA 0.08 0.20 0.61 -0.75 4.63 4.77 2dlvA11 ASP 86 HB2 0.06 0.09 0.11 -0.04 2.71 2.93 2dlvA11 ASP 86 HB3 0.08 -0.19 0.01 -0.04 2.70 2.55 2dlvA11 PHE 87 H 0.22 0.18 0.16 -0.55 8.34 8.36 2dlvA11 PHE 87 HA 0.03 0.17 0.39 -0.75 4.62 4.46 2dlvA11 PHE 87 HB2 0.03 0.10 0.13 -0.04 3.15 3.38 2dlvA11 PHE 87 HB3 0.05 -0.08 0.20 -0.04 3.06 3.19 2dlvA11 PHE 87 HD2 0.05 -0.01 0.00 -0.04 7.28 7.28 2dlvA11 PHE 87 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 2dlvA11 PHE 87 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2dlvA11 HIS 88 H 0.21 0.11 -0.01 -0.55 8.41 8.18 2dlvA11 HIS 88 HA -0.41 0.10 0.35 -0.75 4.63 3.91 2dlvA11 HIS 88 HB2 0.02 0.04 0.13 -0.04 3.26 3.42 2dlvA11 HIS 88 HB3 -0.03 -0.09 0.08 -0.04 3.20 3.12 2dlvA11 HIS 88 HD2 -0.04 -0.01 -0.12 -0.04 6.97 6.76 2dlvA11 HIS 88 HE1 -0.01 0.04 -0.00 -0.04 7.75 7.73 2dlvA11 THR 89 H 0.08 0.05 -0.22 -0.55 8.28 7.64 2dlvA11 THR 89 HA -0.03 0.04 0.31 -0.75 4.39 3.96 2dlvA11 THR 89 HB 0.02 0.05 0.05 -0.04 4.32 4.40 2dlvA11 THR 89 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 2dlvA11 LYS 90 H -0.04 0.47 -0.26 -0.55 8.42 8.03 2dlvA11 LYS 90 HA 0.01 -0.02 0.33 -0.75 4.32 3.89 2dlvA11 LYS 90 HB2 -0.02 0.10 0.19 -0.04 1.87 2.11 2dlvA11 LYS 90 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.71 2dlvA11 LYS 90 HG2 0.04 0.02 -0.00 -0.04 1.46 1.48 2dlvA11 LYS 90 HG3 0.03 0.01 -0.08 -0.04 1.46 1.38 2dlvA11 LYS 90 HD2 0.05 -0.01 -0.12 -0.04 1.69 1.57 2dlvA11 LYS 90 HD3 0.10 -0.08 -0.11 -0.04 1.68 1.55 2dlvA11 LYS 90 HE2 0.05 0.34 0.03 -0.04 2.99 3.37 2dlvA11 LYS 90 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 2dlvA11 GLU 91 H -0.33 0.70 -0.12 -0.55 8.60 8.29 2dlvA11 GLU 91 HA -0.17 0.03 0.46 -0.75 4.29 3.86 2dlvA11 GLU 91 HB2 -0.76 0.01 0.07 -0.04 2.09 1.37 2dlvA11 GLU 91 HB3 -0.56 0.02 0.19 -0.04 1.99 1.60 2dlvA11 GLU 91 HG2 -0.27 -0.02 -0.03 -0.04 2.34 1.97 2dlvA11 GLU 91 HG3 -0.21 -0.03 -0.19 -0.04 2.34 1.87 2dlvA11 VAL 92 H -0.35 0.74 0.12 -0.55 8.24 8.19 2dlvA11 VAL 92 HA -0.21 -0.01 0.33 -0.75 4.13 3.48 2dlvA11 VAL 92 HB -0.16 0.08 0.10 -0.04 2.12 2.10 2dlvA11 VAL 92 HG13 -0.11 -0.02 -0.05 -0.04 0.97 0.75 2dlvA11 VAL 92 HG23 -0.40 0.02 -0.04 -0.04 0.95 0.48 2dlvA11 ILE 93 H -0.14 0.55 -0.45 -0.55 8.25 7.67 2dlvA11 ILE 93 HA -0.19 0.01 0.34 -0.75 4.18 3.59 2dlvA11 ILE 93 HB -0.03 0.17 0.08 -0.04 1.89 2.07 2dlvA11 ILE 93 HG12 -0.15 -0.05 -0.06 -0.04 1.49 1.20 2dlvA11 ILE 93 HG13 -0.07 0.18 0.03 -0.04 1.21 1.31 2dlvA11 ILE 93 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 2dlvA11 ILE 93 HD13 0.12 -0.05 -0.09 -0.04 0.88 0.82 2dlvA11 THR 94 H -0.14 0.49 -0.00 -0.55 8.28 8.08 2dlvA11 THR 94 HA -0.44 0.00 0.37 -0.75 4.39 3.56 2dlvA11 THR 94 HB -0.09 0.05 0.21 -0.04 4.32 4.45 2dlvA11 THR 94 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 2dlvA11 ASN 95 H -0.15 0.51 -0.29 -0.55 8.53 8.06 2dlvA11 ASN 95 HA -0.10 0.12 0.69 -0.75 4.76 4.72 2dlvA11 ASN 95 HB2 -0.11 0.05 0.01 -0.04 2.88 2.79 2dlvA11 ASN 95 HB3 -0.07 -0.04 0.04 -0.04 2.79 2.68 2dlvA11 ASN 95 HD21 -0.14 0.29 -0.19 -0.04 7.03 6.94 2dlvA11 ASN 95 HD22 -0.10 -0.08 -0.08 -0.04 7.74 7.44 2dlvA11 SER 96 H -0.16 0.52 -0.08 -0.55 8.46 8.20 2dlvA11 SER 96 HA -0.12 0.04 0.68 -0.75 4.49 4.33 2dlvA11 SER 96 HB2 -0.13 0.05 0.14 -0.04 3.95 3.98 2dlvA11 SER 96 HB3 -0.17 -0.04 0.06 -0.04 3.93 3.74 2dlvA11 ILE 97 H -0.19 0.20 -0.79 -0.55 8.25 6.92 2dlvA11 ILE 97 HA -0.23 0.02 0.47 -0.75 4.18 3.69 2dlvA11 ILE 97 HB -0.42 0.20 0.06 -0.04 1.89 1.68 2dlvA11 ILE 97 HG12 -0.32 -0.03 -0.01 -0.04 1.49 1.09 2dlvA11 ILE 97 HG13 -0.10 -0.03 0.07 -0.04 1.21 1.12 2dlvA11 ILE 97 HG23 -0.16 0.07 -0.09 -0.04 0.93 0.71 2dlvA11 ILE 97 HD13 -0.12 -0.04 -0.16 -0.04 0.88 0.52 2dlvA11 THR 98 H -0.12 0.08 -0.42 -0.55 8.28 7.28 2dlvA11 THR 98 HA -0.02 0.19 0.84 -0.75 4.39 4.64 2dlvA11 THR 98 HB -0.01 0.01 -0.00 -0.04 4.32 4.28 2dlvA11 THR 98 HG23 -0.03 0.04 -0.02 -0.04 1.22 1.17 2dlvA11 GLN 99 H -0.12 0.00 -0.22 -0.55 8.47 7.59 2dlvA11 GLN 99 HA -0.06 0.20 0.84 -0.75 4.36 4.58 2dlvA11 GLN 99 HB2 -0.04 -0.03 0.15 -0.04 2.15 2.18 2dlvA11 GLN 99 HB3 -0.04 -0.01 -0.03 -0.04 2.02 1.90 2dlvA11 GLN 99 HG2 -0.08 -0.01 0.06 -0.04 2.40 2.33 2dlvA11 GLN 99 HG3 -0.10 0.02 -0.09 -0.04 2.39 2.19 2dlvA11 GLN 99 HE21 -0.05 -0.01 0.04 -0.04 6.97 6.91 2dlvA11 GLN 99 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 2dlvA11 PRO 100 HA -0.22 -0.04 0.49 -0.51 4.44 4.16 2dlvA11 PRO 100 HB2 -0.17 -0.02 -0.07 -0.04 2.28 1.98 2dlvA11 PRO 100 HB3 -0.29 0.08 0.11 -0.04 2.02 1.88 2dlvA11 PRO 100 HG2 -0.34 -0.02 -0.15 -0.04 2.03 1.49 2dlvA11 PRO 100 HG3 -0.22 0.17 -0.07 -0.04 2.03 1.87 2dlvA11 PRO 100 HD2 -0.39 0.20 -1.13 -0.04 3.68 2.32 2dlvA11 PRO 100 HD3 -0.21 -0.11 -0.73 -0.04 3.65 2.57 2dlvA11 THR 101 H -0.25 0.05 0.19 -0.55 8.28 7.72 2dlvA11 THR 101 HA -0.06 0.31 0.86 -0.75 4.39 4.74 2dlvA11 THR 101 HB 0.02 -0.10 0.17 -0.04 4.32 4.37 2dlvA11 THR 101 HG23 -0.03 0.08 -0.08 -0.04 1.22 1.15 2dlvA11 LEU 102 H 0.00 0.22 0.14 -0.55 8.37 8.19 2dlvA11 LEU 102 HA -0.16 0.16 0.36 -0.75 4.35 3.96 2dlvA11 LEU 102 HB2 0.04 -0.07 0.11 -0.04 1.64 1.67 2dlvA11 LEU 102 HB3 -0.02 0.13 0.16 -0.04 1.64 1.86 2dlvA11 LEU 102 HG -0.08 -0.12 0.08 -0.04 1.64 1.49 2dlvA11 LEU 102 HD13 -0.04 0.00 0.06 -0.04 0.93 0.91 2dlvA11 LEU 102 HD23 -0.27 0.12 0.03 -0.04 0.89 0.72 2dlvA11 HIS 103 H 0.01 0.01 -0.58 -0.55 8.41 7.30 2dlvA11 HIS 103 HA 0.08 0.25 0.79 -0.75 4.63 4.99 2dlvA11 HIS 103 HB2 0.00 -0.00 0.13 -0.04 3.26 3.35 2dlvA11 HIS 103 HB3 0.01 0.05 -0.04 -0.04 3.20 3.18 2dlvA11 HIS 103 HD2 -0.02 -0.05 0.01 -0.04 6.97 6.86 2dlvA11 HIS 103 HE1 -0.02 0.05 -0.02 -0.04 7.75 7.71 2dlvA11 SER 104 H -0.05 0.73 -0.30 -0.55 8.46 8.30 2dlvA11 SER 104 HA -0.38 0.06 0.44 -0.75 4.49 3.85 2dlvA11 SER 104 HB2 -0.31 -0.26 0.23 -0.04 3.95 3.57 2dlvA11 SER 104 HB3 -0.45 0.13 0.14 -0.04 3.93 3.71 2dlvA11 PHE 105 H -0.40 0.26 -0.15 -0.55 8.34 7.50 2dlvA11 PHE 105 HA -0.08 0.07 0.47 -0.75 4.62 4.33 2dlvA11 PHE 105 HB2 -0.50 0.09 0.00 -0.04 3.15 2.70 2dlvA11 PHE 105 HB3 -0.33 -0.05 0.12 -0.04 3.06 2.76 2dlvA11 PHE 105 HD2 -0.97 -0.02 -0.04 -0.04 7.28 6.21 2dlvA11 PHE 105 HE2 -0.33 0.03 -0.11 -0.04 7.38 6.93 2dlvA11 PHE 105 HZ -0.03 0.21 0.07 -0.04 7.32 7.53 2dlvA11 ASP 106 H -0.01 0.33 -1.29 -0.55 8.40 6.89 2dlvA11 ASP 106 HA 0.02 0.07 0.31 -0.75 4.63 4.27 2dlvA11 ASP 106 HB2 0.12 -0.06 0.12 -0.04 2.71 2.85 2dlvA11 ASP 106 HB3 0.12 0.13 0.16 -0.04 2.70 3.07 2dlvA11 ALA 107 H 0.04 0.27 -0.07 -0.55 8.40 8.09 2dlvA11 ALA 107 HA 0.05 0.10 0.43 -0.75 4.34 4.16 2dlvA11 ALA 107 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2dlvA11 ALA 108 H 0.10 0.16 -0.15 -0.55 8.40 7.96 2dlvA11 ALA 108 HA 0.09 -0.02 0.32 -0.75 4.34 3.98 2dlvA11 ALA 108 HB3 0.35 0.04 0.03 -0.04 1.41 1.78 2dlvA11 GLN 109 H 0.20 0.57 -0.25 -0.55 8.47 8.44 2dlvA11 GLN 109 HA 0.26 -0.03 0.30 -0.75 4.36 4.13 2dlvA11 GLN 109 HB2 -0.12 0.08 0.12 -0.04 2.15 2.19 2dlvA11 GLN 109 HB3 -0.06 0.13 0.12 -0.04 2.02 2.16 2dlvA11 GLN 109 HG2 -0.27 -0.04 -0.16 -0.04 2.40 1.89 2dlvA11 GLN 109 HG3 -0.44 -0.05 0.08 -0.04 2.39 1.93 2dlvA11 GLN 109 HE21 -1.83 0.08 0.13 -0.04 6.97 5.31 2dlvA11 GLN 109 HE22 -0.94 -0.07 0.05 -0.04 7.69 6.69 2dlvA11 SER 110 H 0.07 0.40 -0.24 -0.55 8.46 8.15 2dlvA11 SER 110 HA 0.14 -0.03 0.35 -0.75 4.49 4.19 2dlvA11 SER 110 HB2 0.04 0.07 0.18 -0.04 3.95 4.20 2dlvA11 SER 110 HB3 0.08 0.07 0.12 -0.04 3.93 4.16 2dlvA11 ARG 111 H 0.12 0.45 -0.20 -0.55 8.46 8.27 2dlvA11 ARG 111 HA 0.10 -0.02 0.41 -0.75 4.34 4.07 2dlvA11 ARG 111 HB2 0.06 -0.08 0.12 -0.04 1.90 1.96 2dlvA11 ARG 111 HB3 0.06 0.20 0.26 -0.04 1.80 2.28 2dlvA11 ARG 111 HG2 0.02 -0.07 0.08 -0.04 1.67 1.65 2dlvA11 ARG 111 HG3 0.04 0.05 -0.23 -0.04 1.67 1.49 2dlvA11 ARG 111 HD2 0.05 0.01 0.05 -0.04 3.22 3.29 2dlvA11 ARG 111 HD3 0.04 -0.11 0.04 -0.04 3.22 3.15 2dlvA11 VAL 112 H 0.13 0.47 0.02 -0.55 8.24 8.32 2dlvA11 VAL 112 HA 0.09 0.01 0.42 -0.75 4.13 3.89 2dlvA11 VAL 112 HB 0.33 0.06 0.12 -0.04 2.12 2.59 2dlvA11 VAL 112 HG13 0.21 -0.02 -0.06 -0.04 0.97 1.06 2dlvA11 VAL 112 HG23 -0.08 0.00 -0.02 -0.04 0.95 0.82 2dlvA11 TYR 113 H 0.43 0.80 -0.02 -0.55 8.29 8.94 2dlvA11 TYR 113 HA 0.48 -0.07 0.32 -0.75 4.56 4.54 2dlvA11 TYR 113 HB2 0.55 -0.02 0.05 -0.04 3.06 3.60 2dlvA11 TYR 113 HB3 0.23 0.23 0.12 -0.04 2.98 3.53 2dlvA11 TYR 113 HD2 0.36 0.06 -0.02 -0.04 7.15 7.50 2dlvA11 TYR 113 HE2 0.14 -0.02 -0.05 -0.04 6.85 6.88 2dlvA11 GLN 114 H 0.18 0.47 -0.51 -0.55 8.47 8.07 2dlvA11 GLN 114 HA -0.31 -0.03 0.52 -0.75 4.36 3.78 2dlvA11 GLN 114 HB2 0.04 0.18 0.20 -0.04 2.15 2.53 2dlvA11 GLN 114 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.91 2dlvA11 GLN 114 HG2 0.16 -0.10 0.01 -0.04 2.40 2.43 2dlvA11 GLN 114 HG3 0.19 0.31 0.12 -0.04 2.39 2.96 2dlvA11 GLN 114 HE21 0.18 -0.01 -0.01 -0.04 6.97 7.09 2dlvA11 GLN 114 HE22 0.08 -0.02 -0.01 -0.04 7.69 7.70 2dlvA11 LEU 115 H 0.02 0.48 0.16 -0.55 8.37 8.49 2dlvA11 LEU 115 HA -0.01 -0.02 0.39 -0.75 4.35 3.95 2dlvA11 LEU 115 HB2 0.05 0.17 0.26 -0.04 1.64 2.08 2dlvA11 LEU 115 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 2dlvA11 LEU 115 HG 0.03 0.11 0.07 -0.04 1.64 1.81 2dlvA11 LEU 115 HD13 0.02 0.01 0.09 -0.04 0.93 1.02 2dlvA11 LEU 115 HD23 0.01 -0.01 0.08 -0.04 0.89 0.93 2dlvA11 MET 116 H -0.07 0.43 -0.51 -0.55 8.47 7.78 2dlvA11 MET 116 HA 0.01 0.00 0.60 -0.75 4.52 4.38 2dlvA11 MET 116 HB2 -0.29 0.12 0.14 -0.04 2.15 2.07 2dlvA11 MET 116 HB3 0.02 -0.06 -0.01 -0.04 2.03 1.94 2dlvA11 MET 116 HG2 0.34 -0.02 -0.07 -0.04 2.63 2.84 2dlvA11 MET 116 HG3 0.13 -0.02 -0.07 -0.04 2.56 2.57 2dlvA11 MET 116 HE3 0.25 -0.01 -0.12 -0.04 2.10 2.17 2dlvA11 GLU 117 H -0.81 0.44 0.15 -0.55 8.60 7.84 2dlvA11 GLU 117 HA -0.83 -0.12 0.35 -0.75 4.29 2.94 2dlvA11 GLU 117 HB2 -1.17 0.01 0.20 -0.04 2.09 1.09 2dlvA11 GLU 117 HB3 -0.54 0.10 0.14 -0.04 1.99 1.65 2dlvA11 GLU 117 HG2 -0.24 0.08 -0.02 -0.04 2.34 2.12 2dlvA11 GLU 117 HG3 -0.53 -0.10 0.14 -0.04 2.34 1.80 2dlvA11 GLN 118 H -0.21 0.52 -0.99 -0.55 8.47 7.24 2dlvA11 GLN 118 HA -0.07 -0.01 0.39 -0.75 4.36 3.92 2dlvA11 GLN 118 HB2 -0.06 0.29 0.12 -0.04 2.15 2.47 2dlvA11 GLN 118 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 2dlvA11 GLN 118 HG2 -0.07 0.11 -0.26 -0.04 2.40 2.14 2dlvA11 GLN 118 HG3 -0.03 -0.05 -0.08 -0.04 2.39 2.19 2dlvA11 GLN 118 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.79 2dlvA11 GLN 118 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2dlvA11 ASP 119 H -0.03 0.22 0.20 -0.55 8.40 8.24 2dlvA11 ASP 119 HA -0.01 0.20 0.95 -0.75 4.63 5.02 2dlvA11 ASP 119 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.68 2dlvA11 ASP 119 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 2dlvA11 SER 120 H 0.03 0.21 0.30 -0.55 8.46 8.46 2dlvA11 SER 120 HA 0.27 0.05 0.36 -0.75 4.49 4.42 2dlvA11 SER 120 HB2 0.14 -0.11 0.16 -0.04 3.95 4.10 2dlvA11 SER 120 HB3 0.52 -0.00 -0.03 -0.04 3.93 4.37 2dlvA11 TYR 121 H -0.03 0.41 -0.44 -0.55 8.29 7.68 2dlvA11 TYR 121 HA -0.00 0.03 0.29 -0.75 4.56 4.13 2dlvA11 TYR 121 HB2 -0.71 -0.08 0.01 -0.04 3.06 2.23 2dlvA11 TYR 121 HB3 -0.29 0.22 0.06 -0.04 2.98 2.93 2dlvA11 TYR 121 HD2 0.02 0.06 -0.03 -0.04 7.15 7.16 2dlvA11 TYR 121 HE2 0.08 0.12 -0.13 -0.04 6.85 6.87 2dlvA11 THR 122 H -0.03 0.25 -0.27 -0.55 8.28 7.68 2dlvA11 THR 122 HA -0.44 0.02 0.31 -0.75 4.39 3.53 2dlvA11 THR 122 HB -0.11 -0.03 0.01 -0.04 4.32 4.15 2dlvA11 THR 122 HG23 -0.04 0.04 0.07 -0.04 1.22 1.25 2dlvA11 ARG 123 H -0.07 0.62 -0.46 -0.55 8.46 8.00 2dlvA11 ARG 123 HA -0.15 0.03 0.43 -0.75 4.34 3.89 2dlvA11 ARG 123 HB2 0.03 0.13 0.04 -0.04 1.90 2.06 2dlvA11 ARG 123 HB3 -0.13 0.04 0.05 -0.04 1.80 1.72 2dlvA11 ARG 123 HG2 0.03 -0.05 -0.09 -0.04 1.67 1.52 2dlvA11 ARG 123 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 2dlvA11 ARG 123 HD2 0.31 -0.02 -0.07 -0.04 3.22 3.41 2dlvA11 ARG 123 HD3 0.23 -0.02 -0.03 -0.04 3.22 3.36 2dlvA11 PHE 124 H -0.08 0.72 0.02 -0.55 8.34 8.44 2dlvA11 PHE 124 HA -0.63 -0.08 0.41 -0.75 4.62 3.56 2dlvA11 PHE 124 HB2 0.13 -0.02 0.10 -0.04 3.15 3.31 2dlvA11 PHE 124 HB3 0.03 0.13 0.16 -0.04 3.06 3.34 2dlvA11 PHE 124 HD2 0.11 0.01 -0.05 -0.04 7.28 7.31 2dlvA11 PHE 124 HE2 0.33 0.00 -0.19 -0.04 7.38 7.48 2dlvA11 PHE 124 HZ 0.37 -0.02 -0.10 -0.04 7.32 7.53 2dlvA11 LEU 125 H -0.35 0.53 -0.34 -0.55 8.37 7.66 2dlvA11 LEU 125 HA -1.23 -0.00 0.35 -0.75 4.35 2.71 2dlvA11 LEU 125 HB2 -0.44 0.19 0.08 -0.04 1.64 1.43 2dlvA11 LEU 125 HB3 -0.51 -0.04 -0.03 -0.04 1.64 1.02 2dlvA11 LEU 125 HG -0.82 0.22 -0.11 -0.04 1.64 0.89 2dlvA11 LEU 125 HD13 -0.71 -0.02 -0.11 -0.04 0.93 0.05 2dlvA11 LEU 125 HD23 -0.25 -0.01 -0.16 -0.04 0.89 0.42 2dlvA11 LYS 126 H -0.33 0.37 -0.24 -0.55 8.42 7.66 2dlvA11 LYS 126 HA -0.20 0.12 0.68 -0.75 4.32 4.17 2dlvA11 LYS 126 HB2 -0.11 -0.07 0.17 -0.04 1.87 1.82 2dlvA11 LYS 126 HB3 -0.16 -0.02 0.05 -0.04 1.79 1.61 2dlvA11 LYS 126 HG2 -0.19 0.25 0.18 -0.04 1.46 1.65 2dlvA11 LYS 126 HG3 -0.13 -0.03 -0.07 -0.04 1.46 1.20 2dlvA11 LYS 126 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 2dlvA11 LYS 126 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.53 2dlvA11 LYS 126 HE2 -0.10 0.05 -0.14 -0.04 2.99 2.76 2dlvA11 LYS 126 HE3 -0.08 -0.04 -0.08 -0.04 2.99 2.75 2dlvA11 SER 127 H -0.35 0.25 -0.77 -0.55 8.46 7.04 2dlvA11 SER 127 HA -0.11 0.10 0.68 -0.75 4.49 4.41 2dlvA11 SER 127 HB2 -0.13 -0.14 0.09 -0.04 3.95 3.73 2dlvA11 SER 127 HB3 -0.55 0.26 0.05 -0.04 3.93 3.65 2dlvA11 ASP 128 H 0.02 0.19 0.16 -0.55 8.40 8.22 2dlvA11 ASP 128 HA 0.01 0.10 0.33 -0.75 4.63 4.32 2dlvA11 ASP 128 HB2 0.04 0.06 0.17 -0.04 2.71 2.93 2dlvA11 ASP 128 HB3 0.06 -0.04 0.10 -0.04 2.70 2.78 2dlvA11 ILE 129 H 0.09 0.09 -0.11 -0.55 8.25 7.77 2dlvA11 ILE 129 HA 0.09 0.06 0.33 -0.75 4.18 3.92 2dlvA11 ILE 129 HB 0.23 -0.03 0.07 -0.04 1.89 2.12 2dlvA11 ILE 129 HG12 0.14 0.05 0.04 -0.04 1.49 1.67 2dlvA11 ILE 129 HG13 0.16 -0.07 0.09 -0.04 1.21 1.35 2dlvA11 ILE 129 HG23 0.26 0.04 -0.10 -0.04 0.93 1.09 2dlvA11 ILE 129 HD13 0.27 0.02 -0.00 -0.04 0.88 1.12 2dlvA11 TYR 130 H -0.04 0.12 -0.24 -0.55 8.29 7.58 2dlvA11 TYR 130 HA -0.05 -0.04 0.38 -0.75 4.56 4.09 2dlvA11 TYR 130 HB2 -1.52 -0.08 0.08 -0.04 3.06 1.50 2dlvA11 TYR 130 HB3 -0.52 0.24 0.18 -0.04 2.98 2.84 2dlvA11 TYR 130 HD2 -0.21 0.01 -0.32 -0.04 7.15 6.58 2dlvA11 TYR 130 HE2 0.20 -0.06 -0.10 -0.04 6.85 6.85 2dlvA11 LEU 131 H 0.08 0.69 -0.11 -0.55 8.37 8.49 2dlvA11 LEU 131 HA 0.12 -0.02 0.34 -0.75 4.35 4.04 2dlvA11 LEU 131 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 2dlvA11 LEU 131 HB3 0.01 -0.11 -0.03 -0.04 1.64 1.47 2dlvA11 LEU 131 HG 0.00 0.19 -0.16 -0.04 1.64 1.63 2dlvA11 LEU 131 HD13 -0.02 -0.02 -0.24 -0.04 0.93 0.61 2dlvA11 LEU 131 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.83 2dlvA11 ASP 132 H 0.00 0.70 -0.30 -0.55 8.40 8.26 2dlvA11 ASP 132 HA -0.02 -0.03 0.38 -0.75 4.63 4.20 2dlvA11 ASP 132 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 2dlvA11 ASP 132 HB3 0.01 0.20 0.17 -0.04 2.70 3.05 2dlvA11 LEU 133 H -0.08 0.39 -0.10 -0.55 8.37 8.03 2dlvA11 LEU 133 HA -0.10 -0.01 0.25 -0.75 4.35 3.74 2dlvA11 LEU 133 HB2 -0.43 0.33 0.17 -0.04 1.64 1.67 2dlvA11 LEU 133 HB3 -0.41 -0.13 -0.11 -0.04 1.64 0.95 2dlvA11 LEU 133 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 2dlvA11 LEU 133 HD13 0.12 0.04 0.07 -0.04 0.93 1.13 2dlvA11 LEU 133 HD23 -0.27 -0.04 -0.05 -0.04 0.89 0.49 2dlvA11 MET 134 H -0.21 0.28 -0.37 -0.55 8.47 7.62 2dlvA11 MET 134 HA -0.15 -0.03 0.64 -0.75 4.52 4.22 2dlvA11 MET 134 HB2 -0.09 0.03 0.11 -0.04 2.15 2.17 2dlvA11 MET 134 HB3 -0.19 -0.10 0.08 -0.04 2.03 1.78 2dlvA11 MET 134 HG2 -0.08 0.08 0.14 -0.04 2.63 2.72 2dlvA11 MET 134 HG3 -0.05 -0.08 0.12 -0.04 2.56 2.50 2dlvA11 MET 134 HE3 0.07 -0.01 -0.05 -0.04 2.10 2.07 2dlvA11 SER 135 H -0.07 0.56 0.09 -0.55 8.46 8.50 2dlvA11 SER 135 HA -0.03 -0.06 0.33 -0.75 4.49 3.98 2dlvA11 SER 135 HB2 -0.02 -0.13 0.16 -0.04 3.95 3.91 2dlvA11 SER 135 HB3 -0.04 0.26 -0.10 -0.04 3.93 4.01 2dlvA11 GLY 136 H -0.03 0.08 -0.23 -0.55 8.43 7.70 2dlvA11 GLY 136 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 2dlvA11 GLY 136 HA3 -0.02 0.19 0.82 -0.51 4.01 4.49 2dlvA11 PRO 137 HA -0.02 0.07 0.44 -0.51 4.44 4.41 2dlvA11 PRO 137 HB2 -0.02 0.07 0.11 -0.04 2.28 2.40 2dlvA11 PRO 137 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 2dlvA11 PRO 137 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 2dlvA11 PRO 137 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2dlvA11 PRO 137 HD2 -0.02 0.10 0.16 -0.04 3.68 3.89 2dlvA11 PRO 137 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 2dlvA11 SER 138 H -0.04 0.27 0.28 -0.55 8.46 8.42 2dlvA11 SER 138 HA -0.05 -0.00 0.31 -0.75 4.49 3.99 2dlvA11 SER 138 HB2 -0.03 -0.08 -0.21 -0.04 3.95 3.59 2dlvA11 SER 138 HB3 -0.02 0.20 0.20 -0.04 3.93 4.26 2dlvA11 SER 139 H -0.04 0.28 -0.30 -0.55 8.46 7.85 2dlvA11 SER 139 HA -0.03 0.17 0.17 -0.75 4.49 4.05 2dlvA11 SER 139 HB2 -0.04 -0.08 -0.15 -0.04 3.95 3.64 2dlvA11 SER 139 HB3 -0.03 0.16 0.12 -0.04 3.93 4.14 2dlvA11 GLY 140 H -0.02 -0.04 -0.69 -0.55 8.43 7.13 2dlvA11 GLY 140 HA2 -0.02 0.10 0.03 -0.51 4.01 3.61 2dlvA11 GLY 140 HA3 -0.02 -0.03 0.09 -0.51 4.01 3.55