============================================================================= 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 -5.014 1.121 -9.147 -99.200 -91.000 TRP6 15 1.020 -6.470 0.253 -7.507 -99.200 -91.000 PHE 19 1.000 4.434 -3.907 -7.472 -99.200 -91.000 HIS 25 0.900 -6.051 5.110 -6.084 -99.200 -91.000 PHE 32 1.000 1.111 -6.079 -3.539 -99.200 -91.000 PHE 35 1.000 -1.526 -12.295 -2.898 -99.200 -91.000 PHE 40 1.000 0.312 -15.152 9.207 -99.200 -91.000 PHE 47 1.000 13.185 -2.655 3.180 -99.200 -91.000 TRP 48 1.040 7.995 -0.591 -2.729 -99.200 -91.000 TRP6 48 1.020 6.503 1.232 -2.593 -99.200 -91.000 PHE 54 1.000 15.397 5.839 6.125 -99.200 -91.000 HIS 64 0.900 22.198 8.362 12.765 -99.200 -91.000 TYR 71 0.840 20.010 -4.005 11.288 -99.200 -91.000 PHE 74 1.000 10.183 -4.245 7.335 -99.200 -91.000 PHE 87 1.000 27.217 -11.438 3.054 -99.200 -91.000 HIS 88 0.900 26.458 -5.198 -1.242 -99.200 -91.000 HIS 103 0.900 19.060 9.763 -1.653 -99.200 -91.000 PHE 105 1.000 16.279 1.435 5.556 -99.200 -91.000 TYR 113 0.840 9.242 -1.763 -8.075 -99.200 -91.000 TYR 121 0.840 1.300 -5.859 -11.280 -99.200 -91.000 PHE 124 1.000 -3.877 -6.553 -5.875 -99.200 -91.000 TYR 130 0.840 -7.016 -6.135 -9.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlvA3 GLY 1 HA2 0.01 -0.04 0.12 -0.51 4.01 3.59 2dlvA3 GLY 1 HA3 0.01 -0.05 0.09 -0.51 4.01 3.55 2dlvA3 SER 2 H 0.01 0.05 0.06 -0.55 8.46 8.03 2dlvA3 SER 2 HA 0.01 0.13 0.50 -0.75 4.49 4.37 2dlvA3 SER 2 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2dlvA3 SER 2 HB3 0.00 -0.10 0.17 -0.04 3.93 3.96 2dlvA3 SER 3 H 0.01 0.05 0.05 -0.55 8.46 8.03 2dlvA3 SER 3 HA 0.03 0.21 0.87 -0.75 4.49 4.85 2dlvA3 SER 3 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 2dlvA3 SER 3 HB3 0.03 -0.07 0.09 -0.04 3.93 3.95 2dlvA3 GLY 4 H 0.04 0.23 0.02 -0.55 8.43 8.18 2dlvA3 GLY 4 HA2 0.06 0.14 0.84 -0.51 4.01 4.54 2dlvA3 GLY 4 HA3 0.04 0.10 0.23 -0.51 4.01 3.88 2dlvA3 SER 5 H 0.10 0.21 0.04 -0.55 8.46 8.26 2dlvA3 SER 5 HA 0.05 0.21 0.93 -0.75 4.49 4.92 2dlvA3 SER 5 HB2 0.06 0.06 -0.10 -0.04 3.95 3.93 2dlvA3 SER 5 HB3 0.11 -0.05 0.00 -0.04 3.93 3.95 2dlvA3 SER 6 H 0.04 0.17 0.12 -0.55 8.46 8.24 2dlvA3 SER 6 HA 0.06 0.05 0.39 -0.75 4.49 4.24 2dlvA3 SER 6 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 2dlvA3 SER 6 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 2dlvA3 GLY 7 H 0.03 -0.05 -0.24 -0.55 8.43 7.62 2dlvA3 GLY 7 HA2 0.04 -0.17 0.27 -0.51 4.01 3.65 2dlvA3 GLY 7 HA3 0.02 0.42 0.59 -0.51 4.01 4.54 2dlvA3 SER 8 H -0.14 0.05 0.14 -0.55 8.46 7.96 2dlvA3 SER 8 HA -0.10 0.40 0.98 -0.75 4.49 5.01 2dlvA3 SER 8 HB2 -0.13 -0.10 0.16 -0.04 3.95 3.83 2dlvA3 SER 8 HB3 -0.10 -0.01 0.11 -0.04 3.93 3.89 2dlvA3 PRO 9 HA -0.21 0.09 0.37 -0.51 4.44 4.18 2dlvA3 PRO 9 HB2 -0.10 0.02 0.05 -0.04 2.28 2.21 2dlvA3 PRO 9 HB3 -0.12 0.17 0.08 -0.04 2.02 2.11 2dlvA3 PRO 9 HG2 -0.08 -0.02 0.02 -0.04 2.03 1.90 2dlvA3 PRO 9 HG3 -0.08 0.14 0.08 -0.04 2.03 2.13 2dlvA3 PRO 9 HD2 -0.09 0.02 0.26 -0.04 3.68 3.83 2dlvA3 PRO 9 HD3 -0.10 0.39 0.25 -0.04 3.65 4.16 2dlvA3 GLU 10 H -0.17 -0.00 -0.64 -0.55 8.60 7.24 2dlvA3 GLU 10 HA -0.12 0.21 0.57 -0.75 4.29 4.19 2dlvA3 GLU 10 HB2 -0.08 0.05 0.03 -0.04 2.09 2.06 2dlvA3 GLU 10 HB3 -0.11 -0.07 0.04 -0.04 1.99 1.81 2dlvA3 GLU 10 HG2 -0.05 -0.01 -0.07 -0.04 2.34 2.18 2dlvA3 GLU 10 HG3 -0.09 0.01 -0.23 -0.04 2.34 2.00 2dlvA3 GLU 11 H -0.35 0.15 -0.08 -0.55 8.60 7.77 2dlvA3 GLU 11 HA -0.34 0.19 0.66 -0.75 4.29 4.05 2dlvA3 GLU 11 HB2 -0.82 0.02 0.01 -0.04 2.09 1.26 2dlvA3 GLU 11 HB3 -0.34 0.02 0.07 -0.04 1.99 1.70 2dlvA3 GLU 11 HG2 -0.55 0.15 0.25 -0.04 2.34 2.15 2dlvA3 GLU 11 HG3 -1.69 0.05 0.07 -0.04 2.34 0.73 2dlvA3 ALA 12 H -0.91 0.38 0.07 -0.55 8.40 7.40 2dlvA3 ALA 12 HA -1.02 0.01 0.28 -0.75 4.34 2.85 2dlvA3 ALA 12 HB3 -0.39 0.08 -0.04 -0.04 1.41 1.02 2dlvA3 VAL 13 H -0.27 0.16 -0.68 -0.55 8.24 6.90 2dlvA3 VAL 13 HA -0.02 0.05 0.27 -0.75 4.13 3.68 2dlvA3 VAL 13 HB -0.07 0.06 0.05 -0.04 2.12 2.13 2dlvA3 VAL 13 HG13 -0.13 -0.03 -0.15 -0.04 0.97 0.62 2dlvA3 VAL 13 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 2dlvA3 LYS 14 H -0.17 0.45 -0.34 -0.55 8.42 7.81 2dlvA3 LYS 14 HA 0.05 0.07 0.53 -0.75 4.32 4.22 2dlvA3 LYS 14 HB2 0.04 0.02 0.09 -0.04 1.87 1.99 2dlvA3 LYS 14 HB3 0.08 -0.06 0.03 -0.04 1.79 1.81 2dlvA3 LYS 14 HG2 -0.09 0.11 0.20 -0.04 1.46 1.64 2dlvA3 LYS 14 HG3 0.01 -0.05 0.05 -0.04 1.46 1.42 2dlvA3 LYS 14 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 2dlvA3 LYS 14 HD3 -0.05 -0.16 -0.22 -0.04 1.68 1.21 2dlvA3 LYS 14 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2dlvA3 LYS 14 HE3 -0.04 0.09 0.05 -0.04 2.99 3.05 2dlvA3 TRP 15 H -0.01 0.42 -0.10 -0.55 7.97 7.74 2dlvA3 TRP 15 HA 0.06 -0.04 0.04 -0.75 4.62 3.93 2dlvA3 TRP 15 HB2 0.22 0.19 0.05 -0.04 3.23 3.65 2dlvA3 TRP 15 HB3 0.21 -0.06 -0.08 -0.04 3.23 3.26 2dlvA3 TRP 15 HD1 0.03 0.03 -0.18 -0.04 7.22 7.06 2dlvA3 TRP 15 HE1 -0.25 -0.04 -0.03 -0.04 10.20 9.85 2dlvA3 TRP 15 HE3 0.43 0.08 -0.06 -0.04 7.59 8.00 2dlvA3 TRP 15 HZ2 -0.69 -0.11 -0.02 -0.04 7.44 6.58 2dlvA3 TRP 15 HZ3 0.15 0.11 -0.07 -0.04 7.13 7.27 2dlvA3 TRP 15 HH2 0.00 0.07 -0.22 -0.04 7.19 7.00 2dlvA3 GLY 16 H 0.28 0.41 -0.56 -0.55 8.43 8.02 2dlvA3 GLY 16 HA2 0.28 -0.04 0.22 -0.51 4.01 3.96 2dlvA3 GLY 16 HA3 0.17 0.06 0.17 -0.51 4.01 3.90 2dlvA3 GLU 17 H 0.16 0.48 -0.30 -0.55 8.60 8.40 2dlvA3 GLU 17 HA 0.10 -0.03 0.34 -0.75 4.29 3.94 2dlvA3 GLU 17 HB2 0.12 0.05 0.13 -0.04 2.09 2.35 2dlvA3 GLU 17 HB3 0.08 -0.11 0.01 -0.04 1.99 1.93 2dlvA3 GLU 17 HG2 0.08 0.07 0.19 -0.04 2.34 2.65 2dlvA3 GLU 17 HG3 0.08 -0.09 0.11 -0.04 2.34 2.40 2dlvA3 SER 18 H 0.12 0.31 -0.20 -0.55 8.46 8.14 2dlvA3 SER 18 HA 0.09 0.19 0.63 -0.75 4.49 4.64 2dlvA3 SER 18 HB2 0.04 -0.05 -0.08 -0.04 3.95 3.82 2dlvA3 SER 18 HB3 0.02 -0.17 0.03 -0.04 3.93 3.77 2dlvA3 PHE 19 H -0.28 0.23 0.15 -0.55 8.34 7.89 2dlvA3 PHE 19 HA -1.33 0.11 0.36 -0.75 4.62 3.00 2dlvA3 PHE 19 HB2 -1.07 0.08 0.18 -0.04 3.15 2.31 2dlvA3 PHE 19 HB3 -0.41 -0.03 0.16 -0.04 3.06 2.74 2dlvA3 PHE 19 HD2 -0.62 0.03 0.02 -0.04 7.28 6.66 2dlvA3 PHE 19 HE2 -0.82 0.05 0.00 -0.04 7.38 6.57 2dlvA3 PHE 19 HZ -0.76 -0.00 -0.02 -0.04 7.32 6.49 2dlvA3 ASP 20 H -0.05 0.10 -0.22 -0.55 8.40 7.68 2dlvA3 ASP 20 HA -0.35 0.05 0.36 -0.75 4.63 3.94 2dlvA3 ASP 20 HB2 0.08 0.01 0.07 -0.04 2.71 2.82 2dlvA3 ASP 20 HB3 -0.02 0.03 -0.03 -0.04 2.70 2.64 2dlvA3 LYS 21 H -0.07 0.13 -0.31 -0.55 8.42 7.61 2dlvA3 LYS 21 HA 0.01 -0.01 0.29 -0.75 4.32 3.86 2dlvA3 LYS 21 HB2 0.10 0.31 0.11 -0.04 1.87 2.35 2dlvA3 LYS 21 HB3 0.15 -0.04 -0.10 -0.04 1.79 1.76 2dlvA3 LYS 21 HG2 0.03 -0.14 0.02 -0.04 1.46 1.33 2dlvA3 LYS 21 HG3 0.08 -0.08 0.02 -0.04 1.46 1.43 2dlvA3 LYS 21 HD2 0.06 0.02 -0.04 -0.04 1.69 1.69 2dlvA3 LYS 21 HD3 0.09 0.02 -0.04 -0.04 1.68 1.71 2dlvA3 LYS 21 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2dlvA3 LYS 21 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.90 2dlvA3 LEU 22 H -0.19 0.44 -0.29 -0.55 8.37 7.78 2dlvA3 LEU 22 HA -0.64 -0.06 0.38 -0.75 4.35 3.27 2dlvA3 LEU 22 HB2 0.01 0.08 0.02 -0.04 1.64 1.72 2dlvA3 LEU 22 HB3 -0.45 0.13 0.15 -0.04 1.64 1.42 2dlvA3 LEU 22 HG -0.66 -0.05 -0.44 -0.04 1.64 0.45 2dlvA3 LEU 22 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.71 2dlvA3 LEU 22 HD23 -0.26 0.00 -0.11 -0.04 0.89 0.48 2dlvA3 LEU 23 H -0.67 0.38 -0.00 -0.55 8.37 7.53 2dlvA3 LEU 23 HA -0.55 -0.03 0.33 -0.75 4.35 3.35 2dlvA3 LEU 23 HB2 -0.48 0.06 0.12 -0.04 1.64 1.30 2dlvA3 LEU 23 HB3 -0.72 -0.03 0.00 -0.04 1.64 0.85 2dlvA3 LEU 23 HG -1.39 0.15 0.08 -0.04 1.64 0.43 2dlvA3 LEU 23 HD13 -1.23 -0.03 -0.05 -0.04 0.93 -0.42 2dlvA3 LEU 23 HD23 -1.26 -0.02 -0.01 -0.04 0.89 -0.44 2dlvA3 SER 24 H -0.21 0.59 -0.22 -0.55 8.46 8.07 2dlvA3 SER 24 HA -0.03 -0.06 0.28 -0.75 4.49 3.93 2dlvA3 SER 24 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 2dlvA3 SER 24 HB3 0.04 0.13 0.02 -0.04 3.93 4.08 2dlvA3 HIS 25 H -0.08 0.42 -0.48 -0.55 8.41 7.72 2dlvA3 HIS 25 HA 0.04 0.02 0.68 -0.75 4.63 4.61 2dlvA3 HIS 25 HB2 0.28 0.12 0.11 -0.04 3.26 3.73 2dlvA3 HIS 25 HB3 -0.27 -0.11 0.08 -0.04 3.20 2.86 2dlvA3 HIS 25 HD2 0.29 0.08 0.01 -0.04 6.97 7.31 2dlvA3 HIS 25 HE1 0.24 0.03 0.05 -0.04 7.75 8.02 2dlvA3 ARG 26 H -0.30 0.12 0.23 -0.55 8.46 7.95 2dlvA3 ARG 26 HA -0.05 0.19 0.52 -0.75 4.34 4.24 2dlvA3 ARG 26 HB2 -0.07 0.07 0.18 -0.04 1.90 2.04 2dlvA3 ARG 26 HB3 -0.03 -0.07 0.20 -0.04 1.80 1.85 2dlvA3 ARG 26 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 2dlvA3 ARG 26 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.52 2dlvA3 ARG 26 HD2 -0.02 0.04 0.05 -0.04 3.22 3.25 2dlvA3 ARG 26 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2dlvA3 ASP 27 H 0.30 0.08 0.06 -0.55 8.40 8.29 2dlvA3 ASP 27 HA 0.17 0.12 0.38 -0.75 4.63 4.55 2dlvA3 ASP 27 HB2 0.70 -0.11 0.11 -0.04 2.71 3.37 2dlvA3 ASP 27 HB3 0.42 0.14 -0.04 -0.04 2.70 3.18 2dlvA3 GLY 28 H 0.06 0.03 -0.33 -0.55 8.43 7.63 2dlvA3 GLY 28 HA2 -0.80 0.06 0.35 -0.51 4.01 3.11 2dlvA3 GLY 28 HA3 -2.28 0.10 0.20 -0.51 4.01 1.51 2dlvA3 LEU 29 H -0.33 0.49 -0.27 -0.55 8.37 7.71 2dlvA3 LEU 29 HA -0.36 -0.07 0.32 -0.75 4.35 3.49 2dlvA3 LEU 29 HB2 -0.29 0.27 0.22 -0.04 1.64 1.79 2dlvA3 LEU 29 HB3 -0.14 0.06 0.24 -0.04 1.64 1.76 2dlvA3 LEU 29 HG -0.10 -0.07 -0.24 -0.04 1.64 1.20 2dlvA3 LEU 29 HD13 -0.41 -0.05 0.02 -0.04 0.93 0.45 2dlvA3 LEU 29 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2dlvA3 GLU 30 H -0.06 0.74 -0.14 -0.55 8.60 8.60 2dlvA3 GLU 30 HA 0.00 -0.03 0.36 -0.75 4.29 3.87 2dlvA3 GLU 30 HB2 0.05 0.16 0.14 -0.04 2.09 2.40 2dlvA3 GLU 30 HB3 0.04 -0.05 0.00 -0.04 1.99 1.94 2dlvA3 GLU 30 HG2 0.00 0.08 0.07 -0.04 2.34 2.45 2dlvA3 GLU 30 HG3 0.04 -0.05 -0.06 -0.04 2.34 2.22 2dlvA3 ALA 31 H 0.03 0.48 -0.22 -0.55 8.40 8.14 2dlvA3 ALA 31 HA 0.12 -0.00 0.38 -0.75 4.34 4.08 2dlvA3 ALA 31 HB3 0.29 0.04 0.07 -0.04 1.41 1.77 2dlvA3 PHE 32 H -0.11 0.52 -0.27 -0.55 8.34 7.93 2dlvA3 PHE 32 HA -0.87 -0.03 0.32 -0.75 4.62 3.28 2dlvA3 PHE 32 HB2 -0.76 0.05 0.06 -0.04 3.15 2.46 2dlvA3 PHE 32 HB3 -0.35 0.18 0.18 -0.04 3.06 3.03 2dlvA3 PHE 32 HD2 -0.52 0.03 -0.10 -0.04 7.28 6.65 2dlvA3 PHE 32 HE2 0.05 -0.03 -0.18 -0.04 7.38 7.18 2dlvA3 PHE 32 HZ 0.02 -0.09 -0.12 -0.04 7.32 7.09 2dlvA3 THR 33 H 0.08 0.55 -0.07 -0.55 8.28 8.29 2dlvA3 THR 33 HA -0.04 -0.08 0.33 -0.75 4.39 3.84 2dlvA3 THR 33 HB 0.01 0.20 0.13 -0.04 4.32 4.62 2dlvA3 THR 33 HG23 0.01 -0.04 -0.08 -0.04 1.22 1.06 2dlvA3 ARG 34 H -0.00 0.46 -0.27 -0.55 8.46 8.09 2dlvA3 ARG 34 HA -0.03 -0.04 0.36 -0.75 4.34 3.88 2dlvA3 ARG 34 HB2 0.09 0.35 0.21 -0.04 1.90 2.51 2dlvA3 ARG 34 HB3 0.05 -0.06 0.03 -0.04 1.80 1.78 2dlvA3 ARG 34 HG2 0.02 -0.06 0.05 -0.04 1.67 1.63 2dlvA3 ARG 34 HG3 0.04 0.17 0.08 -0.04 1.67 1.92 2dlvA3 ARG 34 HD2 0.09 0.03 0.05 -0.04 3.22 3.34 2dlvA3 ARG 34 HD3 0.05 -0.04 0.02 -0.04 3.22 3.20 2dlvA3 PHE 35 H 0.13 0.46 -0.03 -0.55 8.34 8.34 2dlvA3 PHE 35 HA -0.02 -0.05 0.37 -0.75 4.62 4.17 2dlvA3 PHE 35 HB2 0.12 -0.08 0.14 -0.04 3.15 3.29 2dlvA3 PHE 35 HB3 -0.24 0.27 0.16 -0.04 3.06 3.21 2dlvA3 PHE 35 HD2 -0.22 -0.02 -0.01 -0.04 7.28 6.99 2dlvA3 PHE 35 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 2dlvA3 PHE 35 HZ -0.02 0.02 -0.06 -0.04 7.32 7.22 2dlvA3 LEU 36 H -0.25 0.46 -0.37 -0.55 8.37 7.66 2dlvA3 LEU 36 HA -0.58 0.07 0.51 -0.75 4.35 3.59 2dlvA3 LEU 36 HB2 -0.18 0.16 0.16 -0.04 1.64 1.74 2dlvA3 LEU 36 HB3 -0.17 -0.21 -0.34 -0.04 1.64 0.87 2dlvA3 LEU 36 HG -0.52 0.10 -0.06 -0.04 1.64 1.13 2dlvA3 LEU 36 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.68 2dlvA3 LEU 36 HD23 -0.22 -0.01 -0.10 -0.04 0.89 0.52 2dlvA3 LYS 37 H -0.16 0.80 0.20 -0.55 8.42 8.70 2dlvA3 LYS 37 HA -0.18 -0.12 0.42 -0.75 4.32 3.67 2dlvA3 LYS 37 HB2 -0.12 0.10 0.17 -0.04 1.87 1.98 2dlvA3 LYS 37 HB3 -0.15 -0.00 0.05 -0.04 1.79 1.64 2dlvA3 LYS 37 HG2 -0.07 -0.13 -0.00 -0.04 1.46 1.22 2dlvA3 LYS 37 HG3 -0.07 0.11 -0.49 -0.04 1.46 0.96 2dlvA3 LYS 37 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.51 2dlvA3 LYS 37 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 2dlvA3 LYS 37 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 2dlvA3 LYS 37 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2dlvA3 THR 38 H -0.18 0.62 -0.23 -0.55 8.28 7.95 2dlvA3 THR 38 HA -0.22 0.03 0.41 -0.75 4.39 3.86 2dlvA3 THR 38 HB -0.06 -0.03 0.05 -0.04 4.32 4.24 2dlvA3 THR 38 HG23 -0.04 -0.03 -0.01 -0.04 1.22 1.10 2dlvA3 GLU 39 H -0.25 0.30 -0.25 -0.55 8.60 7.86 2dlvA3 GLU 39 HA 0.02 0.15 0.73 -0.75 4.29 4.43 2dlvA3 GLU 39 HB2 -0.27 -0.05 0.16 -0.04 2.09 1.89 2dlvA3 GLU 39 HB3 -0.09 -0.03 0.19 -0.04 1.99 2.02 2dlvA3 GLU 39 HG2 -0.25 0.02 0.03 -0.04 2.34 2.11 2dlvA3 GLU 39 HG3 -0.39 -0.04 0.06 -0.04 2.34 1.93 2dlvA3 PHE 40 H -0.30 0.41 -0.57 -0.55 8.34 7.33 2dlvA3 PHE 40 HA -0.04 -0.00 0.36 -0.75 4.62 4.18 2dlvA3 PHE 40 HB2 -0.04 0.14 -0.20 -0.04 3.15 3.01 2dlvA3 PHE 40 HB3 -0.03 -0.03 0.25 -0.04 3.06 3.20 2dlvA3 PHE 40 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.14 2dlvA3 PHE 40 HE2 -0.02 -0.03 0.03 -0.04 7.38 7.33 2dlvA3 PHE 40 HZ -0.01 -0.05 0.03 -0.04 7.32 7.24 2dlvA3 SER 41 H -0.09 0.56 -0.29 -0.55 8.46 8.09 2dlvA3 SER 41 HA 0.02 0.29 0.85 -0.75 4.49 4.89 2dlvA3 SER 41 HB2 -0.06 0.16 -0.03 -0.04 3.95 3.98 2dlvA3 SER 41 HB3 -0.18 -0.02 0.02 -0.04 3.93 3.72 2dlvA3 GLU 42 H -0.07 0.20 -0.35 -0.55 8.60 7.84 2dlvA3 GLU 42 HA -0.01 0.01 0.32 -0.75 4.29 3.85 2dlvA3 GLU 42 HB2 0.01 -0.00 -0.00 -0.04 2.09 2.06 2dlvA3 GLU 42 HB3 -0.06 0.03 -0.00 -0.04 1.99 1.91 2dlvA3 GLU 42 HG2 0.07 0.07 -0.24 -0.04 2.34 2.20 2dlvA3 GLU 42 HG3 0.00 0.07 -0.06 -0.04 2.34 2.31 2dlvA3 GLU 43 H 0.08 0.18 -0.53 -0.55 8.60 7.79 2dlvA3 GLU 43 HA 0.29 -0.02 0.24 -0.75 4.29 4.04 2dlvA3 GLU 43 HB2 0.21 0.14 -0.01 -0.04 2.09 2.39 2dlvA3 GLU 43 HB3 0.11 0.06 0.03 -0.04 1.99 2.16 2dlvA3 GLU 43 HG2 0.09 -0.14 -0.16 -0.04 2.34 2.08 2dlvA3 GLU 43 HG3 0.12 0.06 -0.35 -0.04 2.34 2.13 2dlvA3 ASN 44 H 0.10 0.64 -0.60 -0.55 8.53 8.12 2dlvA3 ASN 44 HA 0.12 0.04 0.41 -0.75 4.76 4.58 2dlvA3 ASN 44 HB2 0.10 -0.08 0.11 -0.04 2.88 2.97 2dlvA3 ASN 44 HB3 0.10 -0.07 0.01 -0.04 2.79 2.79 2dlvA3 ASN 44 HD21 0.04 -0.09 0.01 -0.04 7.03 6.95 2dlvA3 ASN 44 HD22 0.02 0.01 0.05 -0.04 7.74 7.79 2dlvA3 ILE 45 H 0.14 0.24 0.09 -0.55 8.25 8.17 2dlvA3 ILE 45 HA 0.21 0.01 0.43 -0.75 4.18 4.08 2dlvA3 ILE 45 HB 0.32 -0.02 0.08 -0.04 1.89 2.23 2dlvA3 ILE 45 HG12 0.16 0.02 -0.04 -0.04 1.49 1.59 2dlvA3 ILE 45 HG13 0.11 -0.03 -0.16 -0.04 1.21 1.09 2dlvA3 ILE 45 HG23 0.11 0.02 0.06 -0.04 0.93 1.08 2dlvA3 ILE 45 HD13 -0.26 -0.00 0.01 -0.04 0.88 0.58 2dlvA3 GLU 46 H 0.14 0.69 -0.24 -0.55 8.60 8.65 2dlvA3 GLU 46 HA 0.11 -0.02 0.27 -0.75 4.29 3.90 2dlvA3 GLU 46 HB2 0.36 0.15 -0.06 -0.04 2.09 2.50 2dlvA3 GLU 46 HB3 0.46 0.01 -0.12 -0.04 1.99 2.30 2dlvA3 GLU 46 HG2 0.14 -0.03 -0.06 -0.04 2.34 2.35 2dlvA3 GLU 46 HG3 0.14 -0.07 -0.29 -0.04 2.34 2.08 2dlvA3 PHE 47 H -0.14 0.48 -0.43 -0.55 8.34 7.71 2dlvA3 PHE 47 HA -1.21 0.02 0.44 -0.75 4.62 3.11 2dlvA3 PHE 47 HB2 -1.59 0.09 0.08 -0.04 3.15 1.69 2dlvA3 PHE 47 HB3 -0.36 0.17 0.13 -0.04 3.06 2.96 2dlvA3 PHE 47 HD2 -0.39 0.03 -0.09 -0.04 7.28 6.78 2dlvA3 PHE 47 HE2 -0.22 -0.04 -0.23 -0.04 7.38 6.85 2dlvA3 PHE 47 HZ 0.07 -0.09 -0.07 -0.04 7.32 7.19 2dlvA3 TRP 48 H 0.22 0.36 -0.09 -0.55 7.97 7.91 2dlvA3 TRP 48 HA -0.16 -0.02 0.38 -0.75 4.62 4.07 2dlvA3 TRP 48 HB2 0.09 -0.01 0.12 -0.04 3.23 3.38 2dlvA3 TRP 48 HB3 0.00 0.12 0.18 -0.04 3.23 3.50 2dlvA3 TRP 48 HD1 0.24 -0.04 0.07 -0.04 7.22 7.46 2dlvA3 TRP 48 HE1 0.02 -0.01 0.00 -0.04 10.20 10.16 2dlvA3 TRP 48 HE3 -0.09 0.07 -0.42 -0.04 7.59 7.11 2dlvA3 TRP 48 HZ2 -0.21 -0.01 -0.03 -0.04 7.44 7.14 2dlvA3 TRP 48 HZ3 -0.12 0.02 -0.08 -0.04 7.13 6.91 2dlvA3 TRP 48 HH2 -0.16 0.03 -0.08 -0.04 7.19 6.94 2dlvA3 ILE 49 H 0.27 0.57 -0.22 -0.55 8.25 8.32 2dlvA3 ILE 49 HA 0.14 0.03 0.46 -0.75 4.18 4.06 2dlvA3 ILE 49 HB 0.10 0.09 0.09 -0.04 1.89 2.12 2dlvA3 ILE 49 HG12 0.38 -0.01 -0.03 -0.04 1.49 1.79 2dlvA3 ILE 49 HG13 0.42 0.06 -0.00 -0.04 1.21 1.65 2dlvA3 ILE 49 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.85 2dlvA3 ILE 49 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 2dlvA3 ALA 50 H -0.13 0.58 -0.01 -0.55 8.40 8.29 2dlvA3 ALA 50 HA -0.08 -0.02 0.32 -0.75 4.34 3.80 2dlvA3 ALA 50 HB3 -0.25 0.04 0.11 -0.04 1.41 1.27 2dlvA3 CYS 51 H -0.59 0.51 -0.52 -0.55 8.50 7.35 2dlvA3 CYS 51 HA -0.35 -0.02 0.41 -0.75 4.58 3.86 2dlvA3 CYS 51 HB2 -0.63 0.18 0.15 -0.04 2.97 2.63 2dlvA3 CYS 51 HB3 -0.36 -0.07 -0.02 -0.04 2.97 2.48 2dlvA3 GLU 52 H -0.48 0.40 0.04 -0.55 8.60 8.01 2dlvA3 GLU 52 HA -0.26 -0.01 0.38 -0.75 4.29 3.64 2dlvA3 GLU 52 HB2 -0.29 0.15 0.22 -0.04 2.09 2.14 2dlvA3 GLU 52 HB3 -0.19 -0.03 -0.00 -0.04 1.99 1.73 2dlvA3 GLU 52 HG2 -1.00 0.06 0.12 -0.04 2.34 1.48 2dlvA3 GLU 52 HG3 -0.70 -0.02 0.03 -0.04 2.34 1.61 2dlvA3 ASP 53 H -0.12 0.48 -0.31 -0.55 8.40 7.90 2dlvA3 ASP 53 HA -0.06 0.04 0.53 -0.75 4.63 4.39 2dlvA3 ASP 53 HB2 -0.03 -0.03 0.00 -0.04 2.71 2.61 2dlvA3 ASP 53 HB3 -0.02 0.09 -0.01 -0.04 2.70 2.72 2dlvA3 PHE 54 H 0.04 0.40 -0.20 -0.55 8.34 8.02 2dlvA3 PHE 54 HA -0.03 -0.04 0.43 -0.75 4.62 4.22 2dlvA3 PHE 54 HB2 -0.09 -0.02 0.06 -0.04 3.15 3.06 2dlvA3 PHE 54 HB3 -0.10 0.08 0.33 -0.04 3.06 3.33 2dlvA3 PHE 54 HD2 0.10 0.02 -0.13 -0.04 7.28 7.23 2dlvA3 PHE 54 HE2 0.06 0.05 -0.04 -0.04 7.38 7.41 2dlvA3 PHE 54 HZ -0.10 0.03 -0.18 -0.04 7.32 7.03 2dlvA3 LYS 55 H 0.10 0.60 -0.02 -0.55 8.42 8.54 2dlvA3 LYS 55 HA -0.25 -0.01 0.48 -0.75 4.32 3.78 2dlvA3 LYS 55 HB2 -0.16 -0.06 0.04 -0.04 1.87 1.64 2dlvA3 LYS 55 HB3 -0.01 0.06 0.16 -0.04 1.79 1.96 2dlvA3 LYS 55 HG2 -0.07 0.19 0.15 -0.04 1.46 1.69 2dlvA3 LYS 55 HG3 -0.11 0.01 -0.00 -0.04 1.46 1.32 2dlvA3 LYS 55 HD2 -0.14 -0.03 0.04 -0.04 1.69 1.51 2dlvA3 LYS 55 HD3 -0.14 -0.06 -0.01 -0.04 1.68 1.43 2dlvA3 LYS 55 HE2 -0.14 0.11 -0.34 -0.04 2.99 2.58 2dlvA3 LYS 55 HE3 -0.20 -0.07 -0.08 -0.04 2.99 2.59 2dlvA3 LYS 56 H -0.10 0.24 -0.33 -0.55 8.42 7.67 2dlvA3 LYS 56 HA -0.09 -0.05 0.31 -0.75 4.32 3.74 2dlvA3 LYS 56 HB2 -0.08 0.32 0.11 -0.04 1.87 2.18 2dlvA3 LYS 56 HB3 -0.07 -0.11 0.02 -0.04 1.79 1.59 2dlvA3 LYS 56 HG2 -0.07 -0.06 0.08 -0.04 1.46 1.37 2dlvA3 LYS 56 HG3 -0.07 0.31 0.24 -0.04 1.46 1.89 2dlvA3 LYS 56 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.63 2dlvA3 LYS 56 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.56 2dlvA3 LYS 56 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2dlvA3 LYS 56 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2dlvA3 SER 57 H -0.19 0.24 -0.79 -0.55 8.46 7.18 2dlvA3 SER 57 HA -0.10 -0.12 0.35 -0.75 4.49 3.86 2dlvA3 SER 57 HB2 -0.17 -0.07 0.06 -0.04 3.95 3.73 2dlvA3 SER 57 HB3 -0.34 0.28 0.06 -0.04 3.93 3.88 2dlvA3 LYS 58 H -0.08 -0.13 0.25 -0.55 8.42 7.91 2dlvA3 LYS 58 HA -0.07 0.29 0.98 -0.75 4.32 4.76 2dlvA3 LYS 58 HB2 -0.05 0.11 0.04 -0.04 1.87 1.93 2dlvA3 LYS 58 HB3 -0.04 -0.11 0.12 -0.04 1.79 1.72 2dlvA3 LYS 58 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2dlvA3 LYS 58 HG3 -0.04 0.05 0.08 -0.04 1.46 1.51 2dlvA3 LYS 58 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 2dlvA3 LYS 58 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 2dlvA3 LYS 58 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2dlvA3 LYS 58 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 2dlvA3 GLY 59 H -0.05 -0.10 0.20 -0.55 8.43 7.93 2dlvA3 GLY 59 HA2 -0.02 0.24 0.69 -0.51 4.01 4.41 2dlvA3 GLY 59 HA3 -0.02 -0.05 0.36 -0.51 4.01 3.79 2dlvA3 PRO 60 HA 0.05 0.18 0.43 -0.51 4.44 4.59 2dlvA3 PRO 60 HB2 0.08 0.08 0.02 -0.04 2.28 2.41 2dlvA3 PRO 60 HB3 0.06 0.11 0.12 -0.04 2.02 2.26 2dlvA3 PRO 60 HG2 -0.00 -0.10 0.18 -0.04 2.03 2.07 2dlvA3 PRO 60 HG3 0.00 0.12 0.13 -0.04 2.03 2.24 2dlvA3 PRO 60 HD2 -0.01 0.06 0.27 -0.04 3.68 3.95 2dlvA3 PRO 60 HD3 -0.00 0.24 0.24 -0.04 3.65 4.09 2dlvA3 GLN 61 H 0.01 0.17 0.03 -0.55 8.47 8.14 2dlvA3 GLN 61 HA 0.02 0.11 0.35 -0.75 4.36 4.08 2dlvA3 GLN 61 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 2dlvA3 GLN 61 HB3 0.00 -0.06 0.08 -0.04 2.02 2.00 2dlvA3 GLN 61 HG2 -0.01 0.03 0.01 -0.04 2.40 2.40 2dlvA3 GLN 61 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 2dlvA3 GLN 61 HE21 -0.05 0.04 0.02 -0.04 6.97 6.94 2dlvA3 GLN 61 HE22 -0.03 0.00 0.03 -0.04 7.69 7.66 2dlvA3 GLN 62 H -0.00 0.07 -0.22 -0.55 8.47 7.77 2dlvA3 GLN 62 HA 0.01 0.02 0.35 -0.75 4.36 3.99 2dlvA3 GLN 62 HB2 -0.03 -0.08 0.10 -0.04 2.15 2.09 2dlvA3 GLN 62 HB3 -0.09 0.14 -0.01 -0.04 2.02 2.03 2dlvA3 GLN 62 HG2 -0.06 0.06 0.03 -0.04 2.40 2.39 2dlvA3 GLN 62 HG3 -0.02 -0.02 0.08 -0.04 2.39 2.39 2dlvA3 GLN 62 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 2dlvA3 GLN 62 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 2dlvA3 ILE 63 H -0.03 0.22 -0.43 -0.55 8.25 7.45 2dlvA3 ILE 63 HA -0.24 0.02 0.36 -0.75 4.18 3.58 2dlvA3 ILE 63 HB 0.01 0.13 0.17 -0.04 1.89 2.16 2dlvA3 ILE 63 HG12 -0.39 0.01 -0.10 -0.04 1.49 0.97 2dlvA3 ILE 63 HG13 -0.17 0.07 0.03 -0.04 1.21 1.10 2dlvA3 ILE 63 HG23 0.01 0.02 -0.28 -0.04 0.93 0.64 2dlvA3 ILE 63 HD13 -0.07 -0.04 -0.19 -0.04 0.88 0.53 2dlvA3 HIS 64 H 0.20 0.66 0.03 -0.55 8.41 8.75 2dlvA3 HIS 64 HA 0.07 0.09 0.40 -0.75 4.63 4.44 2dlvA3 HIS 64 HB2 0.02 0.03 0.15 -0.04 3.26 3.43 2dlvA3 HIS 64 HB3 0.03 -0.04 0.00 -0.04 3.20 3.16 2dlvA3 HIS 64 HD2 0.01 -0.02 0.09 -0.04 6.97 7.00 2dlvA3 HIS 64 HE1 -0.00 -0.04 0.02 -0.04 7.75 7.68 2dlvA3 LEU 65 H 0.14 0.62 -0.19 -0.55 8.37 8.39 2dlvA3 LEU 65 HA 0.12 0.04 0.48 -0.75 4.35 4.24 2dlvA3 LEU 65 HB2 0.08 0.06 0.17 -0.04 1.64 1.90 2dlvA3 LEU 65 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.64 2dlvA3 LEU 65 HG 0.06 -0.00 0.00 -0.04 1.64 1.66 2dlvA3 LEU 65 HD13 0.06 -0.05 -0.09 -0.04 0.93 0.81 2dlvA3 LEU 65 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.82 2dlvA3 LYS 66 H 0.14 0.76 0.15 -0.55 8.42 8.91 2dlvA3 LYS 66 HA 0.18 -0.05 0.39 -0.75 4.32 4.08 2dlvA3 LYS 66 HB2 0.32 0.11 0.15 -0.04 1.87 2.41 2dlvA3 LYS 66 HB3 0.42 -0.06 0.04 -0.04 1.79 2.14 2dlvA3 LYS 66 HG2 0.10 -0.09 0.07 -0.04 1.46 1.49 2dlvA3 LYS 66 HG3 0.05 0.18 0.15 -0.04 1.46 1.81 2dlvA3 LYS 66 HD2 0.11 -0.02 -0.00 -0.04 1.69 1.73 2dlvA3 LYS 66 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.59 2dlvA3 LYS 66 HE2 -0.15 0.09 0.07 -0.04 2.99 2.95 2dlvA3 LYS 66 HE3 -0.10 -0.17 -0.08 -0.04 2.99 2.59 2dlvA3 ALA 67 H 0.39 0.70 -0.27 -0.55 8.40 8.67 2dlvA3 ALA 67 HA 0.53 -0.09 0.35 -0.75 4.34 4.37 2dlvA3 ALA 67 HB3 0.13 0.01 0.06 -0.04 1.41 1.58 2dlvA3 LYS 68 H 0.18 0.52 -0.13 -0.55 8.42 8.44 2dlvA3 LYS 68 HA 0.24 -0.01 0.44 -0.75 4.32 4.24 2dlvA3 LYS 68 HB2 0.13 0.25 0.26 -0.04 1.87 2.48 2dlvA3 LYS 68 HB3 0.14 -0.02 0.15 -0.04 1.79 2.01 2dlvA3 LYS 68 HG2 0.15 -0.05 -0.03 -0.04 1.46 1.49 2dlvA3 LYS 68 HG3 0.18 -0.03 0.09 -0.04 1.46 1.66 2dlvA3 LYS 68 HD2 0.10 0.06 0.04 -0.04 1.69 1.84 2dlvA3 LYS 68 HD3 0.10 -0.02 0.03 -0.04 1.68 1.74 2dlvA3 LYS 68 HE2 0.10 -0.02 -0.00 -0.04 2.99 3.02 2dlvA3 LYS 68 HE3 0.08 0.00 0.01 -0.04 2.99 3.04 2dlvA3 ALA 69 H 0.16 0.66 -0.06 -0.55 8.40 8.62 2dlvA3 ALA 69 HA 0.08 0.01 0.33 -0.75 4.34 4.01 2dlvA3 ALA 69 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 2dlvA3 ILE 70 H 0.17 0.66 0.01 -0.55 8.25 8.55 2dlvA3 ILE 70 HA 0.22 -0.03 0.35 -0.75 4.18 3.96 2dlvA3 ILE 70 HB -0.05 0.13 0.10 -0.04 1.89 2.03 2dlvA3 ILE 70 HG12 0.03 -0.08 0.01 -0.04 1.49 1.42 2dlvA3 ILE 70 HG13 0.10 0.01 0.11 -0.04 1.21 1.40 2dlvA3 ILE 70 HG23 -0.22 -0.05 -0.09 -0.04 0.93 0.53 2dlvA3 ILE 70 HD13 -0.15 -0.03 -0.11 -0.04 0.88 0.54 2dlvA3 TYR 71 H 0.37 0.63 -0.35 -0.55 8.29 8.39 2dlvA3 TYR 71 HA 0.24 -0.12 0.40 -0.75 4.56 4.33 2dlvA3 TYR 71 HB2 0.17 -0.03 0.09 -0.04 3.06 3.25 2dlvA3 TYR 71 HB3 0.12 0.26 0.31 -0.04 2.98 3.63 2dlvA3 TYR 71 HD2 0.06 -0.01 0.02 -0.04 7.15 7.18 2dlvA3 TYR 71 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 2dlvA3 GLU 72 H -0.05 0.62 0.06 -0.55 8.60 8.68 2dlvA3 GLU 72 HA -0.65 -0.03 0.35 -0.75 4.29 3.20 2dlvA3 GLU 72 HB2 -0.10 0.08 0.05 -0.04 2.09 2.08 2dlvA3 GLU 72 HB3 -0.19 -0.03 0.13 -0.04 1.99 1.86 2dlvA3 GLU 72 HG2 -0.33 -0.06 0.05 -0.04 2.34 1.95 2dlvA3 GLU 72 HG3 0.08 0.15 0.14 -0.04 2.34 2.67 2dlvA3 LYS 73 H -0.09 0.13 -1.31 -0.55 8.42 6.59 2dlvA3 LYS 73 HA -0.31 0.01 0.57 -0.75 4.32 3.83 2dlvA3 LYS 73 HB2 -0.16 0.20 0.02 -0.04 1.87 1.89 2dlvA3 LYS 73 HB3 -0.51 -0.03 0.22 -0.04 1.79 1.43 2dlvA3 LYS 73 HG2 -1.73 -0.04 -0.14 -0.04 1.46 -0.49 2dlvA3 LYS 73 HG3 -0.46 -0.03 -0.03 -0.04 1.46 0.90 2dlvA3 LYS 73 HD2 -0.10 0.01 -0.14 -0.04 1.69 1.42 2dlvA3 LYS 73 HD3 0.05 -0.04 -0.09 -0.04 1.68 1.56 2dlvA3 LYS 73 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 2dlvA3 LYS 73 HE3 -0.12 -0.00 -0.08 -0.04 2.99 2.75 2dlvA3 PHE 74 H 0.12 0.47 0.18 -0.55 8.34 8.55 2dlvA3 PHE 74 HA -0.06 0.14 0.29 -0.75 4.62 4.23 2dlvA3 PHE 74 HB2 -0.27 -0.11 0.02 -0.04 3.15 2.75 2dlvA3 PHE 74 HB3 -0.11 0.12 0.02 -0.04 3.06 3.05 2dlvA3 PHE 74 HD2 0.12 0.26 0.10 -0.04 7.28 7.73 2dlvA3 PHE 74 HE2 0.05 -0.07 -0.04 -0.04 7.38 7.28 2dlvA3 PHE 74 HZ 0.04 -0.02 -0.19 -0.04 7.32 7.12 2dlvA3 ILE 75 H 0.19 0.09 0.18 -0.55 8.25 8.16 2dlvA3 ILE 75 HA -0.04 -0.10 0.33 -0.75 4.18 3.62 2dlvA3 ILE 75 HB 0.29 0.11 0.28 -0.04 1.89 2.53 2dlvA3 ILE 75 HG12 0.35 0.05 0.04 -0.04 1.49 1.90 2dlvA3 ILE 75 HG13 0.57 -0.01 0.00 -0.04 1.21 1.73 2dlvA3 ILE 75 HG23 0.25 -0.03 -0.06 -0.04 0.93 1.05 2dlvA3 ILE 75 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.87 2dlvA3 GLN 76 H -0.23 0.65 -0.06 -0.55 8.47 8.28 2dlvA3 GLN 76 HA -0.04 -0.10 0.35 -0.75 4.36 3.82 2dlvA3 GLN 76 HB2 -0.26 -0.07 0.03 -0.04 2.15 1.81 2dlvA3 GLN 76 HB3 -0.92 -0.06 -0.09 -0.04 2.02 0.90 2dlvA3 GLN 76 HG2 -0.27 0.04 -0.22 -0.04 2.40 1.91 2dlvA3 GLN 76 HG3 -0.16 0.25 -0.49 -0.04 2.39 1.96 2dlvA3 GLN 76 HE21 -0.13 0.05 -0.07 -0.04 6.97 6.79 2dlvA3 GLN 76 HE22 -0.11 -0.13 0.02 -0.04 7.69 7.43 2dlvA3 THR 77 H -0.02 -0.02 0.14 -0.55 8.28 7.83 2dlvA3 THR 77 HA -0.03 0.17 0.53 -0.75 4.39 4.31 2dlvA3 THR 77 HB 0.00 0.00 0.01 -0.04 4.32 4.30 2dlvA3 THR 77 HG23 0.00 0.02 0.11 -0.04 1.22 1.31 2dlvA3 ASP 78 H -0.02 0.10 0.14 -0.55 8.40 8.08 2dlvA3 ASP 78 HA -0.03 0.02 0.33 -0.75 4.63 4.20 2dlvA3 ASP 78 HB2 -0.02 0.05 -0.33 -0.04 2.71 2.37 2dlvA3 ASP 78 HB3 -0.03 0.01 0.22 -0.04 2.70 2.86 2dlvA3 ALA 79 H -0.05 -0.03 -0.45 -0.55 8.40 7.32 2dlvA3 ALA 79 HA -0.08 0.18 0.83 -0.75 4.34 4.52 2dlvA3 ALA 79 HB3 -0.13 0.15 -0.03 -0.04 1.41 1.35 2dlvA3 PRO 80 HA -0.05 0.08 0.46 -0.51 4.44 4.42 2dlvA3 PRO 80 HB2 -0.07 -0.01 -0.00 -0.04 2.28 2.15 2dlvA3 PRO 80 HB3 -0.05 0.00 0.12 -0.04 2.02 2.05 2dlvA3 PRO 80 HG2 -0.17 0.02 0.13 -0.04 2.03 1.96 2dlvA3 PRO 80 HG3 -0.10 0.01 0.10 -0.04 2.03 2.01 2dlvA3 PRO 80 HD2 -0.15 0.37 0.34 -0.04 3.68 4.20 2dlvA3 PRO 80 HD3 -0.09 0.12 0.24 -0.04 3.65 3.88 2dlvA3 LYS 81 H -0.19 0.41 -0.05 -0.55 8.42 8.03 2dlvA3 LYS 81 HA 0.00 0.13 0.82 -0.75 4.32 4.51 2dlvA3 LYS 81 HB2 -1.04 0.06 -0.32 -0.04 1.87 0.53 2dlvA3 LYS 81 HB3 -0.08 -0.08 0.05 -0.04 1.79 1.64 2dlvA3 LYS 81 HG2 -0.23 -0.04 -0.26 -0.04 1.46 0.89 2dlvA3 LYS 81 HG3 -0.40 -0.04 -0.12 -0.04 1.46 0.87 2dlvA3 LYS 81 HD2 0.09 -0.10 -0.09 -0.04 1.69 1.55 2dlvA3 LYS 81 HD3 0.03 0.10 -0.05 -0.04 1.68 1.72 2dlvA3 LYS 81 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 2dlvA3 LYS 81 HE3 -0.03 0.03 -0.21 -0.04 2.99 2.75 2dlvA3 GLU 82 H -0.06 0.08 -0.44 -0.55 8.60 7.63 2dlvA3 GLU 82 HA 0.00 0.30 0.51 -0.75 4.29 4.35 2dlvA3 GLU 82 HB2 -0.02 0.07 0.09 -0.04 2.09 2.19 2dlvA3 GLU 82 HB3 -0.05 -0.14 0.11 -0.04 1.99 1.86 2dlvA3 GLU 82 HG2 0.00 -0.03 -0.25 -0.04 2.34 2.02 2dlvA3 GLU 82 HG3 -0.02 -0.19 0.01 -0.04 2.34 2.10 2dlvA3 VAL 83 H 0.01 0.37 0.18 -0.55 8.24 8.25 2dlvA3 VAL 83 HA 0.03 0.17 0.84 -0.75 4.13 4.42 2dlvA3 VAL 83 HB 0.01 -0.12 0.03 -0.04 2.12 2.00 2dlvA3 VAL 83 HG13 0.13 0.09 -0.32 -0.04 0.97 0.83 2dlvA3 VAL 83 HG23 -0.19 0.00 -0.17 -0.04 0.95 0.56 2dlvA3 ASN 84 H 0.01 0.12 0.09 -0.55 8.53 8.20 2dlvA3 ASN 84 HA 0.01 0.08 0.49 -0.75 4.76 4.59 2dlvA3 ASN 84 HB2 0.02 -0.03 0.18 -0.04 2.88 3.00 2dlvA3 ASN 84 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 2dlvA3 ASN 84 HD21 0.02 -0.03 0.08 -0.04 7.03 7.06 2dlvA3 ASN 84 HD22 0.02 0.05 0.05 -0.04 7.74 7.81 2dlvA3 LEU 85 H 0.00 0.32 0.29 -0.55 8.37 8.43 2dlvA3 LEU 85 HA 0.00 0.10 0.86 -0.75 4.35 4.56 2dlvA3 LEU 85 HB2 -0.04 0.16 0.02 -0.04 1.64 1.74 2dlvA3 LEU 85 HB3 -0.04 -0.08 -0.01 -0.04 1.64 1.46 2dlvA3 LEU 85 HG -0.13 0.01 -0.61 -0.04 1.64 0.87 2dlvA3 LEU 85 HD13 -0.29 0.01 -0.15 -0.04 0.93 0.46 2dlvA3 LEU 85 HD23 -0.08 -0.05 -0.03 -0.04 0.89 0.70 2dlvA3 ASP 86 H 0.03 0.11 0.12 -0.55 8.40 8.11 2dlvA3 ASP 86 HA 0.09 0.12 0.42 -0.75 4.63 4.50 2dlvA3 ASP 86 HB2 0.08 0.12 0.13 -0.04 2.71 2.99 2dlvA3 ASP 86 HB3 0.08 -0.11 0.05 -0.04 2.70 2.68 2dlvA3 PHE 87 H 0.23 0.17 0.20 -0.55 8.34 8.38 2dlvA3 PHE 87 HA 0.02 0.20 0.44 -0.75 4.62 4.53 2dlvA3 PHE 87 HB2 0.03 0.11 0.16 -0.04 3.15 3.41 2dlvA3 PHE 87 HB3 0.05 -0.06 0.23 -0.04 3.06 3.24 2dlvA3 PHE 87 HD2 0.05 -0.03 0.02 -0.04 7.28 7.29 2dlvA3 PHE 87 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 2dlvA3 PHE 87 HZ 0.03 0.04 -0.03 -0.04 7.32 7.32 2dlvA3 HIS 88 H 0.32 0.15 0.03 -0.55 8.41 8.36 2dlvA3 HIS 88 HA -0.46 0.07 0.37 -0.75 4.63 3.86 2dlvA3 HIS 88 HB2 0.07 0.07 0.11 -0.04 3.26 3.47 2dlvA3 HIS 88 HB3 0.05 -0.04 0.08 -0.04 3.20 3.25 2dlvA3 HIS 88 HD2 -0.04 0.01 0.03 -0.04 6.97 6.92 2dlvA3 HIS 88 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.66 2dlvA3 THR 89 H -0.05 0.01 -0.60 -0.55 8.28 7.08 2dlvA3 THR 89 HA -0.39 0.03 0.35 -0.75 4.39 3.64 2dlvA3 THR 89 HB -0.04 0.21 0.02 -0.04 4.32 4.47 2dlvA3 THR 89 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.06 2dlvA3 LYS 90 H -0.15 0.47 -0.17 -0.55 8.42 8.01 2dlvA3 LYS 90 HA -0.04 0.06 0.46 -0.75 4.32 4.05 2dlvA3 LYS 90 HB2 -0.07 0.05 0.20 -0.04 1.87 2.01 2dlvA3 LYS 90 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.64 2dlvA3 LYS 90 HG2 0.01 0.28 0.02 -0.04 1.46 1.73 2dlvA3 LYS 90 HG3 -0.02 -0.13 -0.06 -0.04 1.46 1.21 2dlvA3 LYS 90 HD2 0.03 0.10 -0.11 -0.04 1.69 1.67 2dlvA3 LYS 90 HD3 0.04 -0.12 0.01 -0.04 1.68 1.56 2dlvA3 LYS 90 HE2 -0.00 0.31 0.06 -0.04 2.99 3.32 2dlvA3 LYS 90 HE3 -0.01 -0.01 0.09 -0.04 2.99 3.02 2dlvA3 GLU 91 H -0.42 0.65 -0.02 -0.55 8.60 8.27 2dlvA3 GLU 91 HA -0.17 0.09 0.46 -0.75 4.29 3.91 2dlvA3 GLU 91 HB2 -0.74 0.01 0.03 -0.04 2.09 1.34 2dlvA3 GLU 91 HB3 -0.60 -0.04 0.13 -0.04 1.99 1.43 2dlvA3 GLU 91 HG2 -0.14 0.00 -0.33 -0.04 2.34 1.83 2dlvA3 GLU 91 HG3 -0.10 0.02 -0.03 -0.04 2.34 2.18 2dlvA3 VAL 92 H -0.34 0.65 0.09 -0.55 8.24 8.09 2dlvA3 VAL 92 HA -0.13 0.00 0.33 -0.75 4.13 3.58 2dlvA3 VAL 92 HB -0.50 0.13 0.15 -0.04 2.12 1.86 2dlvA3 VAL 92 HG13 -0.28 0.02 -0.08 -0.04 0.97 0.58 2dlvA3 VAL 92 HG23 -0.06 -0.01 0.00 -0.04 0.95 0.84 2dlvA3 ILE 93 H -0.19 0.33 -0.52 -0.55 8.25 7.32 2dlvA3 ILE 93 HA -0.18 0.02 0.33 -0.75 4.18 3.59 2dlvA3 ILE 93 HB -0.05 0.14 0.07 -0.04 1.89 2.00 2dlvA3 ILE 93 HG12 -0.15 -0.06 -0.02 -0.04 1.49 1.22 2dlvA3 ILE 93 HG13 -0.14 0.04 0.09 -0.04 1.21 1.16 2dlvA3 ILE 93 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2dlvA3 ILE 93 HD13 0.06 -0.05 -0.00 -0.04 0.88 0.84 2dlvA3 THR 94 H -0.14 0.41 -0.20 -0.55 8.28 7.80 2dlvA3 THR 94 HA -0.54 0.01 0.36 -0.75 4.39 3.46 2dlvA3 THR 94 HB -0.08 0.05 0.20 -0.04 4.32 4.45 2dlvA3 THR 94 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 2dlvA3 ASN 95 H -0.13 0.52 -0.29 -0.55 8.53 8.07 2dlvA3 ASN 95 HA -0.08 0.12 0.67 -0.75 4.76 4.71 2dlvA3 ASN 95 HB2 -0.07 0.06 0.04 -0.04 2.88 2.87 2dlvA3 ASN 95 HB3 -0.05 -0.04 0.03 -0.04 2.79 2.69 2dlvA3 ASN 95 HD21 -0.09 0.12 -0.24 -0.04 7.03 6.79 2dlvA3 ASN 95 HD22 -0.04 -0.07 -0.08 -0.04 7.74 7.50 2dlvA3 SER 96 H -0.14 0.55 -0.07 -0.55 8.46 8.26 2dlvA3 SER 96 HA -0.09 0.05 0.67 -0.75 4.49 4.37 2dlvA3 SER 96 HB2 -0.09 -0.03 0.08 -0.04 3.95 3.87 2dlvA3 SER 96 HB3 -0.14 0.05 0.07 -0.04 3.93 3.87 2dlvA3 ILE 97 H -0.18 0.20 -0.84 -0.55 8.25 6.89 2dlvA3 ILE 97 HA -0.22 0.02 0.41 -0.75 4.18 3.65 2dlvA3 ILE 97 HB -0.45 0.17 0.08 -0.04 1.89 1.65 2dlvA3 ILE 97 HG12 -0.29 -0.03 0.01 -0.04 1.49 1.15 2dlvA3 ILE 97 HG13 -0.09 -0.02 0.08 -0.04 1.21 1.14 2dlvA3 ILE 97 HG23 -0.15 0.08 -0.11 -0.04 0.93 0.71 2dlvA3 ILE 97 HD13 -0.11 -0.00 -0.13 -0.04 0.88 0.60 2dlvA3 THR 98 H -0.10 0.05 -0.55 -0.55 8.28 7.14 2dlvA3 THR 98 HA 0.00 0.19 0.85 -0.75 4.39 4.68 2dlvA3 THR 98 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 2dlvA3 THR 98 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.15 2dlvA3 GLN 99 H -0.09 0.03 -0.22 -0.55 8.47 7.64 2dlvA3 GLN 99 HA -0.03 0.20 0.84 -0.75 4.36 4.62 2dlvA3 GLN 99 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 2dlvA3 GLN 99 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.91 2dlvA3 GLN 99 HG2 -0.06 -0.04 0.07 -0.04 2.40 2.33 2dlvA3 GLN 99 HG3 -0.06 -0.02 -0.01 -0.04 2.39 2.26 2dlvA3 GLN 99 HE21 -0.05 -0.00 -0.01 -0.04 6.97 6.87 2dlvA3 GLN 99 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 2dlvA3 PRO 100 HA -0.14 -0.04 0.48 -0.51 4.44 4.23 2dlvA3 PRO 100 HB2 -0.13 -0.02 -0.10 -0.04 2.28 2.00 2dlvA3 PRO 100 HB3 -0.25 0.06 0.06 -0.04 2.02 1.85 2dlvA3 PRO 100 HG2 -0.31 -0.04 -0.15 -0.04 2.03 1.49 2dlvA3 PRO 100 HG3 -0.21 0.18 -0.11 -0.04 2.03 1.85 2dlvA3 PRO 100 HD2 -0.33 0.22 -1.10 -0.04 3.68 2.43 2dlvA3 PRO 100 HD3 -0.18 -0.05 -0.67 -0.04 3.65 2.71 2dlvA3 THR 101 H -0.05 0.04 0.19 -0.55 8.28 7.91 2dlvA3 THR 101 HA 0.01 0.32 0.85 -0.75 4.39 4.82 2dlvA3 THR 101 HB 0.11 -0.10 0.16 -0.04 4.32 4.44 2dlvA3 THR 101 HG23 0.01 0.07 -0.11 -0.04 1.22 1.15 2dlvA3 LEU 102 H 0.04 0.24 0.13 -0.55 8.37 8.23 2dlvA3 LEU 102 HA -0.05 0.17 0.36 -0.75 4.35 4.06 2dlvA3 LEU 102 HB2 -0.19 -0.07 0.09 -0.04 1.64 1.43 2dlvA3 LEU 102 HB3 -0.28 0.07 0.11 -0.04 1.64 1.50 2dlvA3 LEU 102 HG -0.08 -0.11 0.06 -0.04 1.64 1.47 2dlvA3 LEU 102 HD13 -0.09 0.03 0.06 -0.04 0.93 0.89 2dlvA3 LEU 102 HD23 -0.24 0.07 0.01 -0.04 0.89 0.69 2dlvA3 HIS 103 H 0.17 0.01 -0.59 -0.55 8.41 7.46 2dlvA3 HIS 103 HA 0.03 0.25 0.79 -0.75 4.63 4.94 2dlvA3 HIS 103 HB2 -0.01 0.01 0.00 -0.04 3.26 3.22 2dlvA3 HIS 103 HB3 -0.01 -0.00 0.12 -0.04 3.20 3.26 2dlvA3 HIS 103 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.81 2dlvA3 HIS 103 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.67 2dlvA3 SER 104 H 0.06 0.71 -0.30 -0.55 8.46 8.39 2dlvA3 SER 104 HA -0.11 0.07 0.45 -0.75 4.49 4.14 2dlvA3 SER 104 HB2 -0.14 0.06 0.24 -0.04 3.95 4.07 2dlvA3 SER 104 HB3 -0.71 0.03 0.06 -0.04 3.93 3.27 2dlvA3 PHE 105 H -0.28 0.27 -0.16 -0.55 8.34 7.62 2dlvA3 PHE 105 HA -0.06 0.08 0.49 -0.75 4.62 4.38 2dlvA3 PHE 105 HB2 -0.44 0.09 0.01 -0.04 3.15 2.77 2dlvA3 PHE 105 HB3 -0.37 -0.03 0.12 -0.04 3.06 2.74 2dlvA3 PHE 105 HD2 -1.02 -0.01 -0.04 -0.04 7.28 6.16 2dlvA3 PHE 105 HE2 -0.51 0.03 -0.10 -0.04 7.38 6.75 2dlvA3 PHE 105 HZ -0.06 0.22 0.08 -0.04 7.32 7.52 2dlvA3 ASP 106 H 0.01 0.30 -1.25 -0.55 8.40 6.91 2dlvA3 ASP 106 HA -0.01 0.10 0.38 -0.75 4.63 4.33 2dlvA3 ASP 106 HB2 0.08 -0.05 0.09 -0.04 2.71 2.79 2dlvA3 ASP 106 HB3 0.05 0.04 0.11 -0.04 2.70 2.86 2dlvA3 ALA 107 H 0.03 0.29 -0.04 -0.55 8.40 8.13 2dlvA3 ALA 107 HA 0.05 0.10 0.40 -0.75 4.34 4.14 2dlvA3 ALA 107 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2dlvA3 ALA 108 H 0.09 0.19 -0.12 -0.55 8.40 8.03 2dlvA3 ALA 108 HA 0.09 0.00 0.35 -0.75 4.34 4.03 2dlvA3 ALA 108 HB3 0.23 0.04 0.02 -0.04 1.41 1.66 2dlvA3 GLN 109 H 0.21 0.40 -0.33 -0.55 8.47 8.20 2dlvA3 GLN 109 HA 0.31 -0.04 0.32 -0.75 4.36 4.19 2dlvA3 GLN 109 HB2 -0.21 0.07 0.16 -0.04 2.15 2.13 2dlvA3 GLN 109 HB3 -0.07 0.14 0.15 -0.04 2.02 2.20 2dlvA3 GLN 109 HG2 -0.21 -0.05 -0.23 -0.04 2.40 1.87 2dlvA3 GLN 109 HG3 -0.54 -0.04 0.10 -0.04 2.39 1.87 2dlvA3 GLN 109 HE21 -1.70 0.06 0.08 -0.04 6.97 5.36 2dlvA3 GLN 109 HE22 -0.83 -0.03 0.01 -0.04 7.69 6.80 2dlvA3 SER 110 H 0.10 0.43 -0.43 -0.55 8.46 8.01 2dlvA3 SER 110 HA 0.19 -0.02 0.39 -0.75 4.49 4.29 2dlvA3 SER 110 HB2 0.07 0.11 0.17 -0.04 3.95 4.26 2dlvA3 SER 110 HB3 0.10 0.08 0.11 -0.04 3.93 4.18 2dlvA3 ARG 111 H 0.14 0.44 -0.15 -0.55 8.46 8.33 2dlvA3 ARG 111 HA 0.11 -0.00 0.44 -0.75 4.34 4.13 2dlvA3 ARG 111 HB2 0.08 0.00 0.20 -0.04 1.90 2.14 2dlvA3 ARG 111 HB3 0.07 0.05 0.16 -0.04 1.80 2.04 2dlvA3 ARG 111 HG2 0.07 -0.01 0.08 -0.04 1.67 1.76 2dlvA3 ARG 111 HG3 0.05 -0.19 0.09 -0.04 1.67 1.58 2dlvA3 ARG 111 HD2 0.04 0.21 0.03 -0.04 3.22 3.45 2dlvA3 ARG 111 HD3 0.06 -0.02 -0.14 -0.04 3.22 3.07 2dlvA3 VAL 112 H 0.18 0.46 -0.02 -0.55 8.24 8.32 2dlvA3 VAL 112 HA 0.12 0.03 0.43 -0.75 4.13 3.95 2dlvA3 VAL 112 HB 0.38 0.04 0.13 -0.04 2.12 2.64 2dlvA3 VAL 112 HG13 0.24 -0.03 -0.10 -0.04 0.97 1.04 2dlvA3 VAL 112 HG23 0.03 0.03 -0.04 -0.04 0.95 0.93 2dlvA3 TYR 113 H 0.47 0.71 0.01 -0.55 8.29 8.93 2dlvA3 TYR 113 HA 0.39 -0.06 0.33 -0.75 4.56 4.47 2dlvA3 TYR 113 HB2 0.65 0.01 0.10 -0.04 3.06 3.78 2dlvA3 TYR 113 HB3 0.27 0.16 0.14 -0.04 2.98 3.50 2dlvA3 TYR 113 HD2 0.26 0.04 -0.01 -0.04 7.15 7.41 2dlvA3 TYR 113 HE2 0.06 -0.02 -0.05 -0.04 6.85 6.79 2dlvA3 GLN 114 H 0.17 0.43 -0.52 -0.55 8.47 8.01 2dlvA3 GLN 114 HA -0.32 -0.03 0.49 -0.75 4.36 3.75 2dlvA3 GLN 114 HB2 0.05 0.20 0.21 -0.04 2.15 2.56 2dlvA3 GLN 114 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.90 2dlvA3 GLN 114 HG2 0.21 0.00 0.06 -0.04 2.40 2.63 2dlvA3 GLN 114 HG3 0.11 0.01 0.05 -0.04 2.39 2.53 2dlvA3 GLN 114 HE21 0.12 0.01 -0.00 -0.04 6.97 7.06 2dlvA3 GLN 114 HE22 0.09 -0.02 -0.00 -0.04 7.69 7.71 2dlvA3 LEU 115 H 0.02 0.55 0.14 -0.55 8.37 8.54 2dlvA3 LEU 115 HA -0.01 -0.02 0.39 -0.75 4.35 3.95 2dlvA3 LEU 115 HB2 0.05 0.17 0.30 -0.04 1.64 2.12 2dlvA3 LEU 115 HB3 0.02 -0.08 0.03 -0.04 1.64 1.58 2dlvA3 LEU 115 HG 0.03 0.02 0.12 -0.04 1.64 1.76 2dlvA3 LEU 115 HD13 0.04 -0.03 0.03 -0.04 0.93 0.92 2dlvA3 LEU 115 HD23 0.02 -0.03 0.07 -0.04 0.89 0.91 2dlvA3 MET 116 H -0.08 0.50 -0.49 -0.55 8.47 7.85 2dlvA3 MET 116 HA -0.02 -0.01 0.61 -0.75 4.52 4.35 2dlvA3 MET 116 HB2 -0.27 0.17 0.13 -0.04 2.15 2.13 2dlvA3 MET 116 HB3 -0.04 -0.08 -0.01 -0.04 2.03 1.85 2dlvA3 MET 116 HG2 0.17 -0.03 -0.03 -0.04 2.63 2.69 2dlvA3 MET 116 HG3 0.09 0.09 -0.09 -0.04 2.56 2.61 2dlvA3 MET 116 HE3 0.04 0.04 -0.11 -0.04 2.10 2.03 2dlvA3 GLU 117 H -0.78 0.52 0.17 -0.55 8.60 7.96 2dlvA3 GLU 117 HA -0.85 -0.13 0.37 -0.75 4.29 2.93 2dlvA3 GLU 117 HB2 -1.10 -0.03 0.19 -0.04 2.09 1.11 2dlvA3 GLU 117 HB3 -0.54 0.11 0.18 -0.04 1.99 1.70 2dlvA3 GLU 117 HG2 -0.16 0.08 0.01 -0.04 2.34 2.24 2dlvA3 GLU 117 HG3 -0.27 -0.14 0.14 -0.04 2.34 2.04 2dlvA3 GLN 118 H -0.20 0.47 -0.94 -0.55 8.47 7.25 2dlvA3 GLN 118 HA -0.06 0.01 0.41 -0.75 4.36 3.97 2dlvA3 GLN 118 HB2 -0.06 0.27 0.15 -0.04 2.15 2.48 2dlvA3 GLN 118 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 2dlvA3 GLN 118 HG2 -0.05 -0.05 -0.05 -0.04 2.40 2.22 2dlvA3 GLN 118 HG3 -0.06 0.08 -0.38 -0.04 2.39 1.99 2dlvA3 GLN 118 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2dlvA3 GLN 118 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2dlvA3 ASP 119 H -0.03 0.21 0.18 -0.55 8.40 8.21 2dlvA3 ASP 119 HA -0.01 0.21 0.94 -0.75 4.63 5.01 2dlvA3 ASP 119 HB2 0.02 -0.01 0.00 -0.04 2.71 2.68 2dlvA3 ASP 119 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 2dlvA3 SER 120 H 0.02 0.17 0.31 -0.55 8.46 8.41 2dlvA3 SER 120 HA 0.22 0.04 0.38 -0.75 4.49 4.37 2dlvA3 SER 120 HB2 0.11 0.05 0.21 -0.04 3.95 4.28 2dlvA3 SER 120 HB3 0.10 -0.12 0.21 -0.04 3.93 4.08 2dlvA3 TYR 121 H -0.01 0.50 -0.33 -0.55 8.29 7.89 2dlvA3 TYR 121 HA 0.25 0.01 0.28 -0.75 4.56 4.34 2dlvA3 TYR 121 HB2 -0.77 -0.07 0.00 -0.04 3.06 2.18 2dlvA3 TYR 121 HB3 -0.27 0.18 0.07 -0.04 2.98 2.92 2dlvA3 TYR 121 HD2 0.12 0.06 0.00 -0.04 7.15 7.29 2dlvA3 TYR 121 HE2 0.11 0.06 -0.10 -0.04 6.85 6.88 2dlvA3 THR 122 H -0.05 0.25 -0.32 -0.55 8.28 7.61 2dlvA3 THR 122 HA -0.42 0.00 0.31 -0.75 4.39 3.54 2dlvA3 THR 122 HB -0.11 -0.03 0.02 -0.04 4.32 4.16 2dlvA3 THR 122 HG23 -0.07 0.04 0.08 -0.04 1.22 1.23 2dlvA3 ARG 123 H -0.06 0.52 -0.51 -0.55 8.46 7.86 2dlvA3 ARG 123 HA -0.14 0.02 0.45 -0.75 4.34 3.92 2dlvA3 ARG 123 HB2 0.02 0.14 0.08 -0.04 1.90 2.09 2dlvA3 ARG 123 HB3 -0.09 0.04 0.12 -0.04 1.80 1.84 2dlvA3 ARG 123 HG2 -0.16 -0.07 -0.11 -0.04 1.67 1.30 2dlvA3 ARG 123 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.61 2dlvA3 ARG 123 HD2 0.34 -0.02 -0.05 -0.04 3.22 3.45 2dlvA3 ARG 123 HD3 0.32 -0.02 -0.03 -0.04 3.22 3.44 2dlvA3 PHE 124 H -0.07 0.77 0.10 -0.55 8.34 8.58 2dlvA3 PHE 124 HA -0.68 -0.08 0.38 -0.75 4.62 3.50 2dlvA3 PHE 124 HB2 -0.14 -0.04 0.07 -0.04 3.15 2.99 2dlvA3 PHE 124 HB3 0.07 0.15 0.14 -0.04 3.06 3.38 2dlvA3 PHE 124 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.17 2dlvA3 PHE 124 HE2 0.23 0.00 -0.21 -0.04 7.38 7.37 2dlvA3 PHE 124 HZ 0.39 0.03 -0.11 -0.04 7.32 7.59 2dlvA3 LEU 125 H -0.33 0.54 -0.33 -0.55 8.37 7.71 2dlvA3 LEU 125 HA -1.22 -0.01 0.35 -0.75 4.35 2.72 2dlvA3 LEU 125 HB2 -0.39 0.24 0.10 -0.04 1.64 1.54 2dlvA3 LEU 125 HB3 -0.36 -0.09 -0.02 -0.04 1.64 1.12 2dlvA3 LEU 125 HG -0.71 0.07 -0.09 -0.04 1.64 0.87 2dlvA3 LEU 125 HD13 -0.60 -0.00 -0.08 -0.04 0.93 0.20 2dlvA3 LEU 125 HD23 -0.41 -0.01 -0.08 -0.04 0.89 0.35 2dlvA3 LYS 126 H -0.27 0.39 -0.25 -0.55 8.42 7.74 2dlvA3 LYS 126 HA -0.10 0.07 0.74 -0.75 4.32 4.27 2dlvA3 LYS 126 HB2 -0.08 -0.06 0.19 -0.04 1.87 1.89 2dlvA3 LYS 126 HB3 -0.11 -0.06 0.07 -0.04 1.79 1.65 2dlvA3 LYS 126 HG2 -0.16 0.25 0.22 -0.04 1.46 1.73 2dlvA3 LYS 126 HG3 -0.12 0.00 -0.06 -0.04 1.46 1.24 2dlvA3 LYS 126 HD2 -0.06 -0.06 0.02 -0.04 1.69 1.56 2dlvA3 LYS 126 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.56 2dlvA3 LYS 126 HE2 -0.07 -0.04 -0.06 -0.04 2.99 2.78 2dlvA3 LYS 126 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 2dlvA3 SER 127 H -0.30 0.28 -0.67 -0.55 8.46 7.23 2dlvA3 SER 127 HA -0.13 0.11 0.68 -0.75 4.49 4.40 2dlvA3 SER 127 HB2 -0.24 -0.12 0.11 -0.04 3.95 3.66 2dlvA3 SER 127 HB3 -0.53 0.20 0.04 -0.04 3.93 3.59 2dlvA3 ASP 128 H -0.01 0.18 0.17 -0.55 8.40 8.19 2dlvA3 ASP 128 HA -0.01 0.13 0.37 -0.75 4.63 4.36 2dlvA3 ASP 128 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 2dlvA3 ASP 128 HB3 0.04 -0.05 0.16 -0.04 2.70 2.80 2dlvA3 ILE 129 H 0.06 0.10 -0.06 -0.55 8.25 7.79 2dlvA3 ILE 129 HA 0.07 0.07 0.34 -0.75 4.18 3.91 2dlvA3 ILE 129 HB 0.22 -0.02 0.06 -0.04 1.89 2.11 2dlvA3 ILE 129 HG12 0.11 0.05 0.04 -0.04 1.49 1.65 2dlvA3 ILE 129 HG13 0.13 -0.07 0.10 -0.04 1.21 1.32 2dlvA3 ILE 129 HG23 0.24 0.02 -0.04 -0.04 0.93 1.11 2dlvA3 ILE 129 HD13 0.21 0.01 0.00 -0.04 0.88 1.06 2dlvA3 TYR 130 H -0.04 0.10 -0.42 -0.55 8.29 7.38 2dlvA3 TYR 130 HA -0.10 0.02 0.41 -0.75 4.56 4.14 2dlvA3 TYR 130 HB2 -1.65 -0.05 0.06 -0.04 3.06 1.38 2dlvA3 TYR 130 HB3 -0.52 0.20 0.19 -0.04 2.98 2.80 2dlvA3 TYR 130 HD2 -0.23 0.07 -0.04 -0.04 7.15 6.91 2dlvA3 TYR 130 HE2 0.26 -0.06 -0.07 -0.04 6.85 6.93 2dlvA3 LEU 131 H 0.01 0.63 0.03 -0.55 8.37 8.49 2dlvA3 LEU 131 HA -0.14 -0.01 0.30 -0.75 4.35 3.74 2dlvA3 LEU 131 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 2dlvA3 LEU 131 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 2dlvA3 LEU 131 HG 0.03 0.20 0.01 -0.04 1.64 1.85 2dlvA3 LEU 131 HD13 -0.03 -0.03 -0.21 -0.04 0.93 0.62 2dlvA3 LEU 131 HD23 0.03 0.01 0.05 -0.04 0.89 0.93 2dlvA3 ASP 132 H -0.05 0.54 -0.62 -0.55 8.40 7.73 2dlvA3 ASP 132 HA -0.04 0.05 0.58 -0.75 4.63 4.47 2dlvA3 ASP 132 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 2dlvA3 ASP 132 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 2dlvA3 LEU 133 H -0.02 0.70 0.14 -0.55 8.37 8.65 2dlvA3 LEU 133 HA 0.02 -0.02 0.33 -0.75 4.35 3.93 2dlvA3 LEU 133 HB2 0.13 0.03 0.17 -0.04 1.64 1.93 2dlvA3 LEU 133 HB3 0.10 0.21 0.26 -0.04 1.64 2.17 2dlvA3 LEU 133 HG -0.19 0.20 0.03 -0.04 1.64 1.65 2dlvA3 LEU 133 HD13 0.13 -0.04 -0.25 -0.04 0.93 0.73 2dlvA3 LEU 133 HD23 0.43 -0.04 -0.04 -0.04 0.89 1.20 2dlvA3 MET 134 H -0.20 0.37 -0.66 -0.55 8.47 7.43 2dlvA3 MET 134 HA -0.17 0.06 0.48 -0.75 4.52 4.14 2dlvA3 MET 134 HB2 -0.25 -0.09 -0.15 -0.04 2.15 1.63 2dlvA3 MET 134 HB3 -0.43 -0.09 -0.14 -0.04 2.03 1.34 2dlvA3 MET 134 HG2 -0.56 0.21 -0.16 -0.04 2.63 2.08 2dlvA3 MET 134 HG3 -0.22 0.10 -0.05 -0.04 2.56 2.35 2dlvA3 MET 134 HE3 -0.25 -0.03 -0.17 -0.04 2.10 1.61 2dlvA3 SER 135 H -0.12 0.21 -0.19 -0.55 8.46 7.81 2dlvA3 SER 135 HA -0.06 0.04 0.43 -0.75 4.49 4.15 2dlvA3 SER 135 HB2 -0.05 0.16 -0.10 -0.04 3.95 3.93 2dlvA3 SER 135 HB3 -0.05 0.06 0.10 -0.04 3.93 3.99 2dlvA3 GLY 136 H -0.11 0.10 -0.24 -0.55 8.43 7.65 2dlvA3 GLY 136 HA2 -0.06 0.16 0.78 -0.51 4.01 4.39 2dlvA3 GLY 136 HA3 -0.08 0.01 0.21 -0.51 4.01 3.64 2dlvA3 PRO 137 HA -0.03 0.01 0.46 -0.51 4.44 4.37 2dlvA3 PRO 137 HB2 -0.02 0.13 -0.04 -0.04 2.28 2.31 2dlvA3 PRO 137 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.04 2dlvA3 PRO 137 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 2dlvA3 PRO 137 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2dlvA3 PRO 137 HD2 -0.06 0.08 0.16 -0.04 3.68 3.82 2dlvA3 PRO 137 HD3 -0.04 0.13 0.16 -0.04 3.65 3.86 2dlvA3 SER 138 H -0.02 0.08 0.16 -0.55 8.46 8.14 2dlvA3 SER 138 HA 0.01 0.06 0.37 -0.75 4.49 4.18 2dlvA3 SER 138 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 2dlvA3 SER 138 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 2dlvA3 SER 139 H 0.05 0.13 0.12 -0.55 8.46 8.20 2dlvA3 SER 139 HA 0.02 0.13 0.39 -0.75 4.49 4.28 2dlvA3 SER 139 HB2 0.06 0.04 0.08 -0.04 3.95 4.09 2dlvA3 SER 139 HB3 -0.01 -0.10 0.08 -0.04 3.93 3.86 2dlvA3 GLY 140 H -0.02 0.03 -0.13 -0.55 8.43 7.76 2dlvA3 GLY 140 HA2 -0.02 0.06 0.03 -0.51 4.01 3.57 2dlvA3 GLY 140 HA3 -0.02 0.22 0.51 -0.51 4.01 4.22