============================================================================= 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 -4.964 0.797 -9.234 -99.200 -91.000 TRP6 15 1.020 -6.465 -0.028 -7.612 -99.200 -91.000 PHE 19 1.000 4.408 -3.727 -7.243 -99.200 -91.000 HIS 25 0.900 -6.222 5.559 -6.214 -99.200 -91.000 PHE 32 1.000 1.070 -6.095 -3.601 -99.200 -91.000 PHE 35 1.000 -1.854 -12.471 -2.864 -99.200 -91.000 PHE 40 1.000 -0.140 -15.831 8.592 -99.200 -91.000 PHE 47 1.000 13.143 -2.899 3.414 -99.200 -91.000 TRP 48 1.040 7.780 -0.475 -2.431 -99.200 -91.000 TRP6 48 1.020 6.241 1.283 -2.103 -99.200 -91.000 PHE 54 1.000 15.779 6.257 5.341 -99.200 -91.000 HIS 64 0.900 22.152 8.007 12.734 -99.200 -91.000 TYR 71 0.840 20.087 -3.855 11.485 -99.200 -91.000 PHE 74 1.000 10.081 -4.112 7.345 -99.200 -91.000 PHE 87 1.000 26.977 -11.608 2.645 -99.200 -91.000 HIS 88 0.900 26.156 -5.040 -0.923 -99.200 -91.000 HIS 103 0.900 19.841 10.745 -2.189 -99.200 -91.000 PHE 105 1.000 17.236 1.840 5.375 -99.200 -91.000 TYR 113 0.840 9.362 -1.335 -7.861 -99.200 -91.000 TYR 121 0.840 1.353 -6.322 -11.224 -99.200 -91.000 PHE 124 1.000 -3.488 -7.096 -5.914 -99.200 -91.000 TYR 130 0.840 -6.504 -6.626 -9.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlvA1 GLY 1 HA2 -0.00 -0.17 0.24 -0.51 4.01 3.56 2dlvA1 GLY 1 HA3 0.00 0.10 0.21 -0.51 4.01 3.80 2dlvA1 SER 2 H 0.00 0.06 0.08 -0.55 8.46 8.06 2dlvA1 SER 2 HA 0.00 0.15 0.44 -0.75 4.49 4.32 2dlvA1 SER 2 HB2 0.00 -0.08 0.13 -0.04 3.95 3.97 2dlvA1 SER 2 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2dlvA1 SER 3 H 0.00 -0.00 -0.03 -0.55 8.46 7.88 2dlvA1 SER 3 HA 0.01 0.06 0.38 -0.75 4.49 4.18 2dlvA1 SER 3 HB2 0.00 -0.02 0.10 -0.04 3.95 4.00 2dlvA1 SER 3 HB3 0.00 -0.06 0.10 -0.04 3.93 3.94 2dlvA1 GLY 4 H 0.01 0.03 -0.17 -0.55 8.43 7.75 2dlvA1 GLY 4 HA2 0.01 0.16 0.89 -0.51 4.01 4.56 2dlvA1 GLY 4 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 2dlvA1 SER 5 H 0.02 0.17 0.02 -0.55 8.46 8.12 2dlvA1 SER 5 HA 0.01 0.09 0.61 -0.75 4.49 4.45 2dlvA1 SER 5 HB2 0.01 0.42 -0.07 -0.04 3.95 4.26 2dlvA1 SER 5 HB3 0.01 -0.05 -0.04 -0.04 3.93 3.82 2dlvA1 SER 6 H 0.02 0.28 0.11 -0.55 8.46 8.32 2dlvA1 SER 6 HA 0.05 0.11 0.94 -0.75 4.49 4.83 2dlvA1 SER 6 HB2 0.03 0.02 0.05 -0.04 3.95 4.01 2dlvA1 SER 6 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.92 2dlvA1 GLY 7 H 0.09 0.05 0.11 -0.55 8.43 8.13 2dlvA1 GLY 7 HA2 0.12 -0.09 0.39 -0.51 4.01 3.92 2dlvA1 GLY 7 HA3 0.06 0.16 0.46 -0.51 4.01 4.17 2dlvA1 SER 8 H -0.01 0.01 0.12 -0.55 8.46 8.03 2dlvA1 SER 8 HA -0.07 0.38 0.87 -0.75 4.49 4.92 2dlvA1 SER 8 HB2 -0.10 0.04 0.08 -0.04 3.95 3.93 2dlvA1 SER 8 HB3 -0.04 0.07 -0.01 -0.04 3.93 3.91 2dlvA1 PRO 9 HA -0.23 0.11 0.33 -0.51 4.44 4.15 2dlvA1 PRO 9 HB2 -0.12 -0.05 0.07 -0.04 2.28 2.14 2dlvA1 PRO 9 HB3 -0.11 0.50 0.30 -0.04 2.02 2.67 2dlvA1 PRO 9 HG2 -0.09 -0.06 0.08 -0.04 2.03 1.92 2dlvA1 PRO 9 HG3 -0.07 0.14 0.14 -0.04 2.03 2.19 2dlvA1 PRO 9 HD2 -0.09 0.01 0.28 -0.04 3.68 3.84 2dlvA1 PRO 9 HD3 -0.08 0.37 0.28 -0.04 3.65 4.19 2dlvA1 GLU 10 H -0.18 0.12 -0.29 -0.55 8.60 7.71 2dlvA1 GLU 10 HA -0.16 0.15 0.44 -0.75 4.29 3.97 2dlvA1 GLU 10 HB2 -0.11 0.06 0.06 -0.04 2.09 2.06 2dlvA1 GLU 10 HB3 -0.15 -0.04 0.02 -0.04 1.99 1.78 2dlvA1 GLU 10 HG2 -0.14 -0.01 -0.20 -0.04 2.34 1.95 2dlvA1 GLU 10 HG3 -0.11 0.01 0.03 -0.04 2.34 2.24 2dlvA1 GLU 11 H -0.41 0.15 -0.26 -0.55 8.60 7.54 2dlvA1 GLU 11 HA -0.51 0.12 0.46 -0.75 4.29 3.60 2dlvA1 GLU 11 HB2 -0.89 0.11 0.11 -0.04 2.09 1.38 2dlvA1 GLU 11 HB3 -1.06 0.00 0.01 -0.04 1.99 0.91 2dlvA1 GLU 11 HG2 -0.31 -0.05 -0.01 -0.04 2.34 1.93 2dlvA1 GLU 11 HG3 -0.34 -0.03 0.05 -0.04 2.34 1.98 2dlvA1 ALA 12 H -0.82 0.26 -0.24 -0.55 8.40 7.05 2dlvA1 ALA 12 HA -0.75 0.03 0.34 -0.75 4.34 3.20 2dlvA1 ALA 12 HB3 -0.43 0.05 0.03 -0.04 1.41 1.03 2dlvA1 VAL 13 H -0.24 0.42 -0.12 -0.55 8.24 7.75 2dlvA1 VAL 13 HA 0.02 0.03 0.30 -0.75 4.13 3.72 2dlvA1 VAL 13 HB -0.08 0.04 0.11 -0.04 2.12 2.15 2dlvA1 VAL 13 HG13 -0.13 -0.00 -0.01 -0.04 0.97 0.79 2dlvA1 VAL 13 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 2dlvA1 LYS 14 H -0.20 0.18 -0.72 -0.55 8.42 7.13 2dlvA1 LYS 14 HA 0.02 0.05 0.51 -0.75 4.32 4.14 2dlvA1 LYS 14 HB2 -0.16 0.13 0.12 -0.04 1.87 1.92 2dlvA1 LYS 14 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.69 2dlvA1 LYS 14 HG2 -0.05 -0.05 -0.00 -0.04 1.46 1.32 2dlvA1 LYS 14 HG3 -0.14 0.27 0.09 -0.04 1.46 1.64 2dlvA1 LYS 14 HD2 -0.13 -0.05 -0.01 -0.04 1.69 1.46 2dlvA1 LYS 14 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 2dlvA1 LYS 14 HE2 -0.12 0.21 -0.03 -0.04 2.99 3.01 2dlvA1 LYS 14 HE3 -0.10 -0.08 -0.09 -0.04 2.99 2.67 2dlvA1 TRP 15 H -0.08 0.65 0.06 -0.55 7.97 8.07 2dlvA1 TRP 15 HA 0.04 -0.09 0.23 -0.75 4.62 4.05 2dlvA1 TRP 15 HB2 0.21 0.21 0.18 -0.04 3.23 3.79 2dlvA1 TRP 15 HB3 0.21 -0.08 -0.03 -0.04 3.23 3.30 2dlvA1 TRP 15 HD1 -0.00 -0.03 -0.18 -0.04 7.22 6.96 2dlvA1 TRP 15 HE1 -0.12 -0.05 -0.01 -0.04 10.20 9.97 2dlvA1 TRP 15 HE3 0.19 0.08 -0.03 -0.04 7.59 7.79 2dlvA1 TRP 15 HZ2 0.20 -0.12 -0.01 -0.04 7.44 7.47 2dlvA1 TRP 15 HZ3 0.08 0.08 -0.08 -0.04 7.13 7.17 2dlvA1 TRP 15 HH2 0.10 -0.05 -0.20 -0.04 7.19 7.00 2dlvA1 GLY 16 H 0.33 0.39 -0.51 -0.55 8.43 8.09 2dlvA1 GLY 16 HA2 0.39 -0.02 0.25 -0.51 4.01 4.11 2dlvA1 GLY 16 HA3 0.23 0.06 0.19 -0.51 4.01 3.98 2dlvA1 GLU 17 H 0.16 0.54 -0.31 -0.55 8.60 8.45 2dlvA1 GLU 17 HA 0.09 -0.05 0.35 -0.75 4.29 3.93 2dlvA1 GLU 17 HB2 0.10 0.01 0.11 -0.04 2.09 2.27 2dlvA1 GLU 17 HB3 0.07 -0.12 0.03 -0.04 1.99 1.93 2dlvA1 GLU 17 HG2 0.07 0.07 0.22 -0.04 2.34 2.65 2dlvA1 GLU 17 HG3 0.06 -0.09 0.12 -0.04 2.34 2.38 2dlvA1 SER 18 H 0.10 0.43 -0.27 -0.55 8.46 8.17 2dlvA1 SER 18 HA 0.02 0.17 0.57 -0.75 4.49 4.49 2dlvA1 SER 18 HB2 0.04 -0.08 -0.09 -0.04 3.95 3.77 2dlvA1 SER 18 HB3 0.03 -0.19 0.09 -0.04 3.93 3.82 2dlvA1 PHE 19 H -0.13 0.20 0.17 -0.55 8.34 8.03 2dlvA1 PHE 19 HA -0.84 0.14 0.41 -0.75 4.62 3.58 2dlvA1 PHE 19 HB2 -0.67 0.11 0.19 -0.04 3.15 2.74 2dlvA1 PHE 19 HB3 -0.28 -0.05 0.16 -0.04 3.06 2.85 2dlvA1 PHE 19 HD2 -0.66 0.04 0.02 -0.04 7.28 6.64 2dlvA1 PHE 19 HE2 -0.86 0.03 -0.02 -0.04 7.38 6.50 2dlvA1 PHE 19 HZ -0.43 -0.02 -0.06 -0.04 7.32 6.76 2dlvA1 ASP 20 H 0.02 0.10 -0.08 -0.55 8.40 7.90 2dlvA1 ASP 20 HA -0.19 0.06 0.36 -0.75 4.63 4.11 2dlvA1 ASP 20 HB2 0.10 0.02 0.09 -0.04 2.71 2.89 2dlvA1 ASP 20 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 2dlvA1 LYS 21 H -0.04 0.07 -0.32 -0.55 8.42 7.58 2dlvA1 LYS 21 HA 0.03 -0.01 0.28 -0.75 4.32 3.87 2dlvA1 LYS 21 HB2 0.09 0.37 0.13 -0.04 1.87 2.42 2dlvA1 LYS 21 HB3 0.17 -0.02 -0.06 -0.04 1.79 1.84 2dlvA1 LYS 21 HG2 0.04 -0.15 0.00 -0.04 1.46 1.31 2dlvA1 LYS 21 HG3 0.07 0.03 -0.02 -0.04 1.46 1.49 2dlvA1 LYS 21 HD2 0.08 0.05 -0.04 -0.04 1.69 1.73 2dlvA1 LYS 21 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.65 2dlvA1 LYS 21 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 2dlvA1 LYS 21 HE3 0.05 0.03 -0.05 -0.04 2.99 2.97 2dlvA1 LEU 22 H -0.18 0.42 -0.30 -0.55 8.37 7.76 2dlvA1 LEU 22 HA -0.91 -0.06 0.37 -0.75 4.35 3.00 2dlvA1 LEU 22 HB2 -0.15 0.06 0.05 -0.04 1.64 1.56 2dlvA1 LEU 22 HB3 -0.55 0.19 0.15 -0.04 1.64 1.39 2dlvA1 LEU 22 HG -0.66 -0.07 -0.53 -0.04 1.64 0.34 2dlvA1 LEU 22 HD13 -0.40 -0.04 -0.07 -0.04 0.93 0.38 2dlvA1 LEU 22 HD23 -0.51 -0.00 -0.11 -0.04 0.89 0.23 2dlvA1 LEU 23 H -0.57 0.39 -0.05 -0.55 8.37 7.60 2dlvA1 LEU 23 HA -0.45 -0.04 0.38 -0.75 4.35 3.49 2dlvA1 LEU 23 HB2 -0.31 0.05 0.15 -0.04 1.64 1.48 2dlvA1 LEU 23 HB3 -0.46 -0.05 -0.00 -0.04 1.64 1.09 2dlvA1 LEU 23 HG -1.22 0.19 0.05 -0.04 1.64 0.62 2dlvA1 LEU 23 HD13 -0.92 -0.03 -0.05 -0.04 0.93 -0.11 2dlvA1 LEU 23 HD23 -1.09 -0.02 -0.03 -0.04 0.89 -0.29 2dlvA1 SER 24 H -0.14 0.70 -0.08 -0.55 8.46 8.39 2dlvA1 SER 24 HA 0.01 -0.06 0.28 -0.75 4.49 3.97 2dlvA1 SER 24 HB2 0.01 -0.05 0.01 -0.04 3.95 3.88 2dlvA1 SER 24 HB3 0.06 0.18 0.07 -0.04 3.93 4.21 2dlvA1 HIS 25 H 0.00 0.37 -0.51 -0.55 8.41 7.72 2dlvA1 HIS 25 HA 0.05 0.06 0.78 -0.75 4.63 4.76 2dlvA1 HIS 25 HB2 0.31 0.12 0.08 -0.04 3.26 3.74 2dlvA1 HIS 25 HB3 0.12 -0.16 0.04 -0.04 3.20 3.16 2dlvA1 HIS 25 HD2 0.13 0.08 0.01 -0.04 6.97 7.15 2dlvA1 HIS 25 HE1 0.17 -0.01 0.07 -0.04 7.75 7.94 2dlvA1 ARG 26 H -0.35 0.13 0.20 -0.55 8.46 7.89 2dlvA1 ARG 26 HA -0.10 0.17 0.46 -0.75 4.34 4.12 2dlvA1 ARG 26 HB2 -0.12 0.09 0.18 -0.04 1.90 2.01 2dlvA1 ARG 26 HB3 -0.12 -0.10 0.18 -0.04 1.80 1.72 2dlvA1 ARG 26 HG2 -0.04 0.02 0.00 -0.04 1.67 1.61 2dlvA1 ARG 26 HG3 -0.04 -0.06 -0.07 -0.04 1.67 1.46 2dlvA1 ARG 26 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2dlvA1 ARG 26 HD3 -0.04 0.06 0.04 -0.04 3.22 3.23 2dlvA1 ASP 27 H -0.03 0.10 0.05 -0.55 8.40 7.97 2dlvA1 ASP 27 HA 0.10 0.05 0.35 -0.75 4.63 4.39 2dlvA1 ASP 27 HB2 0.79 -0.04 0.12 -0.04 2.71 3.54 2dlvA1 ASP 27 HB3 0.48 0.05 0.03 -0.04 2.70 3.23 2dlvA1 GLY 28 H -0.03 0.04 -0.30 -0.55 8.43 7.59 2dlvA1 GLY 28 HA2 -1.59 -0.01 0.30 -0.51 4.01 2.21 2dlvA1 GLY 28 HA3 -2.14 0.17 0.27 -0.51 4.01 1.79 2dlvA1 LEU 29 H -0.39 0.59 -0.14 -0.55 8.37 7.88 2dlvA1 LEU 29 HA -0.27 -0.06 0.29 -0.75 4.35 3.55 2dlvA1 LEU 29 HB2 -0.28 0.13 0.16 -0.04 1.64 1.62 2dlvA1 LEU 29 HB3 -0.16 0.07 0.24 -0.04 1.64 1.76 2dlvA1 LEU 29 HG -0.10 -0.06 -0.28 -0.04 1.64 1.16 2dlvA1 LEU 29 HD13 -0.29 -0.03 -0.04 -0.04 0.93 0.53 2dlvA1 LEU 29 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 2dlvA1 GLU 30 H -0.10 0.74 0.00 -0.55 8.60 8.69 2dlvA1 GLU 30 HA -0.04 -0.05 0.33 -0.75 4.29 3.78 2dlvA1 GLU 30 HB2 0.00 0.13 0.14 -0.04 2.09 2.33 2dlvA1 GLU 30 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.90 2dlvA1 GLU 30 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 2dlvA1 GLU 30 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.20 2dlvA1 ALA 31 H 0.02 0.63 -0.10 -0.55 8.40 8.40 2dlvA1 ALA 31 HA 0.12 -0.05 0.34 -0.75 4.34 4.00 2dlvA1 ALA 31 HB3 0.27 0.03 0.02 -0.04 1.41 1.69 2dlvA1 PHE 32 H -0.09 0.63 -0.21 -0.55 8.34 8.13 2dlvA1 PHE 32 HA -1.33 -0.03 0.35 -0.75 4.62 2.86 2dlvA1 PHE 32 HB2 -1.00 0.00 0.04 -0.04 3.15 2.15 2dlvA1 PHE 32 HB3 -0.46 0.22 0.20 -0.04 3.06 2.98 2dlvA1 PHE 32 HD2 -0.64 0.03 -0.04 -0.04 7.28 6.58 2dlvA1 PHE 32 HE2 0.07 0.01 -0.23 -0.04 7.38 7.19 2dlvA1 PHE 32 HZ 0.03 -0.11 -0.15 -0.04 7.32 7.05 2dlvA1 THR 33 H -0.17 0.73 -0.08 -0.55 8.28 8.20 2dlvA1 THR 33 HA -0.52 -0.07 0.40 -0.75 4.39 3.44 2dlvA1 THR 33 HB -0.11 0.18 0.14 -0.04 4.32 4.50 2dlvA1 THR 33 HG23 -0.11 -0.04 -0.08 -0.04 1.22 0.95 2dlvA1 ARG 34 H -0.05 0.65 -0.08 -0.55 8.46 8.42 2dlvA1 ARG 34 HA -0.05 -0.04 0.35 -0.75 4.34 3.86 2dlvA1 ARG 34 HB2 0.09 0.29 0.20 -0.04 1.90 2.44 2dlvA1 ARG 34 HB3 0.06 -0.05 -0.01 -0.04 1.80 1.76 2dlvA1 ARG 34 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 2dlvA1 ARG 34 HG3 0.01 0.08 0.00 -0.04 1.67 1.72 2dlvA1 ARG 34 HD2 0.07 0.00 -0.04 -0.04 3.22 3.22 2dlvA1 ARG 34 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.21 2dlvA1 PHE 35 H 0.18 0.51 -0.24 -0.55 8.34 8.23 2dlvA1 PHE 35 HA 0.04 -0.03 0.38 -0.75 4.62 4.26 2dlvA1 PHE 35 HB2 0.29 -0.09 0.12 -0.04 3.15 3.43 2dlvA1 PHE 35 HB3 0.12 0.30 0.18 -0.04 3.06 3.62 2dlvA1 PHE 35 HD2 0.12 0.00 0.02 -0.04 7.28 7.39 2dlvA1 PHE 35 HE2 0.10 0.01 -0.06 -0.04 7.38 7.39 2dlvA1 PHE 35 HZ 0.06 -0.01 -0.13 -0.04 7.32 7.20 2dlvA1 LEU 36 H -0.30 0.43 -0.20 -0.55 8.37 7.75 2dlvA1 LEU 36 HA -0.68 0.08 0.45 -0.75 4.35 3.45 2dlvA1 LEU 36 HB2 -0.35 0.15 0.16 -0.04 1.64 1.56 2dlvA1 LEU 36 HB3 -0.28 -0.22 -0.29 -0.04 1.64 0.81 2dlvA1 LEU 36 HG -0.55 0.15 0.02 -0.04 1.64 1.21 2dlvA1 LEU 36 HD13 -0.76 -0.03 -0.07 -0.04 0.93 0.03 2dlvA1 LEU 36 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.54 2dlvA1 LYS 37 H -0.21 0.79 0.02 -0.55 8.42 8.47 2dlvA1 LYS 37 HA -0.18 -0.12 0.39 -0.75 4.32 3.66 2dlvA1 LYS 37 HB2 -0.12 0.22 0.20 -0.04 1.87 2.13 2dlvA1 LYS 37 HB3 -0.14 -0.00 0.02 -0.04 1.79 1.62 2dlvA1 LYS 37 HG2 -0.09 -0.11 0.00 -0.04 1.46 1.22 2dlvA1 LYS 37 HG3 -0.12 0.14 -0.23 -0.04 1.46 1.21 2dlvA1 LYS 37 HD2 -0.05 -0.00 -0.07 -0.04 1.69 1.53 2dlvA1 LYS 37 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 2dlvA1 LYS 37 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.86 2dlvA1 LYS 37 HE3 -0.05 -0.03 -0.09 -0.04 2.99 2.78 2dlvA1 THR 38 H -0.18 0.53 -0.23 -0.55 8.28 7.85 2dlvA1 THR 38 HA -0.31 0.04 0.44 -0.75 4.39 3.80 2dlvA1 THR 38 HB -0.08 -0.03 0.07 -0.04 4.32 4.24 2dlvA1 THR 38 HG23 -0.04 0.01 0.03 -0.04 1.22 1.18 2dlvA1 GLU 39 H -0.29 0.28 -0.29 -0.55 8.60 7.75 2dlvA1 GLU 39 HA -0.03 0.15 0.70 -0.75 4.29 4.35 2dlvA1 GLU 39 HB2 -0.30 -0.06 0.14 -0.04 2.09 1.83 2dlvA1 GLU 39 HB3 -0.08 -0.02 0.17 -0.04 1.99 2.02 2dlvA1 GLU 39 HG2 -0.23 0.08 0.05 -0.04 2.34 2.20 2dlvA1 GLU 39 HG3 -0.35 -0.05 0.02 -0.04 2.34 1.93 2dlvA1 PHE 40 H -0.44 0.38 -0.61 -0.55 8.34 7.12 2dlvA1 PHE 40 HA -0.05 0.00 0.34 -0.75 4.62 4.15 2dlvA1 PHE 40 HB2 -0.04 0.15 -0.11 -0.04 3.15 3.11 2dlvA1 PHE 40 HB3 -0.03 -0.04 0.22 -0.04 3.06 3.16 2dlvA1 PHE 40 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.11 2dlvA1 PHE 40 HE2 -0.01 -0.04 0.03 -0.04 7.38 7.31 2dlvA1 PHE 40 HZ -0.01 -0.05 0.02 -0.04 7.32 7.24 2dlvA1 SER 41 H -0.12 0.57 -0.27 -0.55 8.46 8.09 2dlvA1 SER 41 HA 0.00 0.29 0.88 -0.75 4.49 4.90 2dlvA1 SER 41 HB2 -0.20 0.03 0.02 -0.04 3.95 3.76 2dlvA1 SER 41 HB3 -0.10 -0.12 0.02 -0.04 3.93 3.68 2dlvA1 GLU 42 H -0.12 0.21 -0.36 -0.55 8.60 7.79 2dlvA1 GLU 42 HA -0.15 0.01 0.29 -0.75 4.29 3.68 2dlvA1 GLU 42 HB2 -0.07 0.01 -0.02 -0.04 2.09 1.97 2dlvA1 GLU 42 HB3 -0.13 0.02 -0.04 -0.04 1.99 1.80 2dlvA1 GLU 42 HG2 0.02 0.06 -0.27 -0.04 2.34 2.10 2dlvA1 GLU 42 HG3 -0.02 0.05 -0.11 -0.04 2.34 2.23 2dlvA1 GLU 43 H 0.04 0.14 -0.78 -0.55 8.60 7.46 2dlvA1 GLU 43 HA 0.20 -0.01 0.23 -0.75 4.29 3.95 2dlvA1 GLU 43 HB2 0.15 0.13 -0.04 -0.04 2.09 2.29 2dlvA1 GLU 43 HB3 0.08 0.03 -0.03 -0.04 1.99 2.03 2dlvA1 GLU 43 HG2 0.06 -0.07 -0.07 -0.04 2.34 2.22 2dlvA1 GLU 43 HG3 0.11 -0.03 -0.30 -0.04 2.34 2.08 2dlvA1 ASN 44 H 0.06 0.71 -0.33 -0.55 8.53 8.42 2dlvA1 ASN 44 HA 0.14 0.05 0.42 -0.75 4.76 4.61 2dlvA1 ASN 44 HB2 0.04 -0.05 0.10 -0.04 2.88 2.93 2dlvA1 ASN 44 HB3 0.10 -0.06 0.01 -0.04 2.79 2.80 2dlvA1 ASN 44 HD21 0.05 -0.08 0.02 -0.04 7.03 6.97 2dlvA1 ASN 44 HD22 0.03 0.04 0.06 -0.04 7.74 7.83 2dlvA1 ILE 45 H 0.02 0.22 -0.01 -0.55 8.25 7.93 2dlvA1 ILE 45 HA 0.15 -0.01 0.38 -0.75 4.18 3.95 2dlvA1 ILE 45 HB -0.10 -0.02 0.06 -0.04 1.89 1.79 2dlvA1 ILE 45 HG12 -0.09 0.02 -0.07 -0.04 1.49 1.32 2dlvA1 ILE 45 HG13 0.04 -0.03 -0.16 -0.04 1.21 1.02 2dlvA1 ILE 45 HG23 -0.10 -0.01 0.05 -0.04 0.93 0.83 2dlvA1 ILE 45 HD13 -0.09 -0.00 -0.01 -0.04 0.88 0.73 2dlvA1 GLU 46 H 0.09 0.63 -0.37 -0.55 8.60 8.41 2dlvA1 GLU 46 HA 0.10 -0.02 0.31 -0.75 4.29 3.92 2dlvA1 GLU 46 HB2 0.37 0.27 0.08 -0.04 2.09 2.77 2dlvA1 GLU 46 HB3 0.52 -0.02 -0.07 -0.04 1.99 2.37 2dlvA1 GLU 46 HG2 0.09 -0.04 -0.16 -0.04 2.34 2.19 2dlvA1 GLU 46 HG3 0.16 -0.02 -0.20 -0.04 2.34 2.23 2dlvA1 PHE 47 H -0.14 0.51 -0.26 -0.55 8.34 7.90 2dlvA1 PHE 47 HA -1.62 0.03 0.45 -0.75 4.62 2.73 2dlvA1 PHE 47 HB2 -1.27 0.10 0.10 -0.04 3.15 2.04 2dlvA1 PHE 47 HB3 -0.31 0.13 0.15 -0.04 3.06 2.99 2dlvA1 PHE 47 HD2 -0.38 0.02 -0.04 -0.04 7.28 6.84 2dlvA1 PHE 47 HE2 -0.10 -0.00 -0.20 -0.04 7.38 7.04 2dlvA1 PHE 47 HZ 0.07 -0.05 -0.09 -0.04 7.32 7.20 2dlvA1 TRP 48 H 0.13 0.41 -0.10 -0.55 7.97 7.86 2dlvA1 TRP 48 HA -0.33 -0.03 0.35 -0.75 4.62 3.86 2dlvA1 TRP 48 HB2 0.04 -0.02 0.07 -0.04 3.23 3.28 2dlvA1 TRP 48 HB3 -0.00 0.14 0.13 -0.04 3.23 3.45 2dlvA1 TRP 48 HD1 0.24 -0.03 0.07 -0.04 7.22 7.46 2dlvA1 TRP 48 HE1 0.13 -0.01 0.00 -0.04 10.20 10.28 2dlvA1 TRP 48 HE3 -0.07 0.10 -0.49 -0.04 7.59 7.09 2dlvA1 TRP 48 HZ2 -0.14 -0.01 -0.03 -0.04 7.44 7.22 2dlvA1 TRP 48 HZ3 -0.09 0.02 -0.07 -0.04 7.13 6.95 2dlvA1 TRP 48 HH2 -0.12 0.04 -0.07 -0.04 7.19 7.01 2dlvA1 ILE 49 H 0.21 0.50 -0.40 -0.55 8.25 8.01 2dlvA1 ILE 49 HA 0.18 0.03 0.43 -0.75 4.18 4.06 2dlvA1 ILE 49 HB 0.08 0.10 0.15 -0.04 1.89 2.18 2dlvA1 ILE 49 HG12 0.27 -0.04 -0.03 -0.04 1.49 1.65 2dlvA1 ILE 49 HG13 0.42 0.07 0.03 -0.04 1.21 1.69 2dlvA1 ILE 49 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.81 2dlvA1 ILE 49 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.75 2dlvA1 ALA 50 H -0.10 0.50 0.04 -0.55 8.40 8.29 2dlvA1 ALA 50 HA -0.06 -0.01 0.30 -0.75 4.34 3.81 2dlvA1 ALA 50 HB3 -0.09 0.03 0.11 -0.04 1.41 1.42 2dlvA1 CYS 51 H -0.49 0.30 -1.06 -0.55 8.50 6.70 2dlvA1 CYS 51 HA -0.39 -0.01 0.45 -0.75 4.58 3.88 2dlvA1 CYS 51 HB2 -0.75 0.33 0.19 -0.04 2.97 2.70 2dlvA1 CYS 51 HB3 -0.48 -0.10 -0.03 -0.04 2.97 2.32 2dlvA1 GLU 52 H -0.67 0.45 0.19 -0.55 8.60 8.03 2dlvA1 GLU 52 HA -0.34 -0.03 0.36 -0.75 4.29 3.52 2dlvA1 GLU 52 HB2 -0.33 -0.03 0.09 -0.04 2.09 1.78 2dlvA1 GLU 52 HB3 -0.94 0.05 0.19 -0.04 1.99 1.25 2dlvA1 GLU 52 HG2 -0.12 -0.04 -0.00 -0.04 2.34 2.14 2dlvA1 GLU 52 HG3 -0.21 0.18 0.03 -0.04 2.34 2.30 2dlvA1 ASP 53 H -0.18 0.38 -0.74 -0.55 8.40 7.31 2dlvA1 ASP 53 HA -0.09 0.08 0.57 -0.75 4.63 4.44 2dlvA1 ASP 53 HB2 -0.06 -0.02 -0.09 -0.04 2.71 2.50 2dlvA1 ASP 53 HB3 -0.04 0.09 -0.06 -0.04 2.70 2.64 2dlvA1 PHE 54 H -0.02 0.47 0.03 -0.55 8.34 8.26 2dlvA1 PHE 54 HA -0.09 -0.03 0.37 -0.75 4.62 4.11 2dlvA1 PHE 54 HB2 -0.23 0.02 0.14 -0.04 3.15 3.04 2dlvA1 PHE 54 HB3 -0.24 0.08 0.33 -0.04 3.06 3.18 2dlvA1 PHE 54 HD2 -0.03 0.00 -0.05 -0.04 7.28 7.17 2dlvA1 PHE 54 HE2 0.14 0.04 0.07 -0.04 7.38 7.60 2dlvA1 PHE 54 HZ 0.13 0.03 -0.26 -0.04 7.32 7.17 2dlvA1 LYS 55 H -0.06 0.47 -0.27 -0.55 8.42 8.02 2dlvA1 LYS 55 HA -0.40 -0.02 0.44 -0.75 4.32 3.58 2dlvA1 LYS 55 HB2 -0.14 0.17 0.03 -0.04 1.87 1.88 2dlvA1 LYS 55 HB3 -0.17 -0.04 0.04 -0.04 1.79 1.57 2dlvA1 LYS 55 HG2 -0.07 0.08 0.09 -0.04 1.46 1.52 2dlvA1 LYS 55 HG3 0.01 0.04 0.00 -0.04 1.46 1.46 2dlvA1 LYS 55 HD2 -0.14 -0.01 -0.00 -0.04 1.69 1.50 2dlvA1 LYS 55 HD3 -0.11 -0.08 -0.01 -0.04 1.68 1.44 2dlvA1 LYS 55 HE2 -0.21 -0.07 -0.03 -0.04 2.99 2.64 2dlvA1 LYS 55 HE3 -0.19 0.05 -0.12 -0.04 2.99 2.68 2dlvA1 LYS 56 H -0.15 0.30 -0.50 -0.55 8.42 7.51 2dlvA1 LYS 56 HA -0.12 0.04 0.51 -0.75 4.32 4.00 2dlvA1 LYS 56 HB2 -0.08 0.15 0.14 -0.04 1.87 2.03 2dlvA1 LYS 56 HB3 -0.07 -0.09 0.18 -0.04 1.79 1.77 2dlvA1 LYS 56 HG2 -0.07 -0.07 0.04 -0.04 1.46 1.32 2dlvA1 LYS 56 HG3 -0.10 0.02 0.06 -0.04 1.46 1.39 2dlvA1 LYS 56 HD2 -0.08 0.07 0.02 -0.04 1.69 1.66 2dlvA1 LYS 56 HD3 -0.07 -0.03 0.09 -0.04 1.68 1.63 2dlvA1 LYS 56 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.90 2dlvA1 LYS 56 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 2dlvA1 SER 57 H -0.28 0.25 -0.94 -0.55 8.46 6.95 2dlvA1 SER 57 HA -0.10 -0.01 0.43 -0.75 4.49 4.06 2dlvA1 SER 57 HB2 -0.44 0.20 0.08 -0.04 3.95 3.75 2dlvA1 SER 57 HB3 -0.16 -0.15 -0.13 -0.04 3.93 3.45 2dlvA1 LYS 58 H -0.06 0.09 0.16 -0.55 8.42 8.07 2dlvA1 LYS 58 HA -0.05 0.18 0.98 -0.75 4.32 4.68 2dlvA1 LYS 58 HB2 -0.04 0.12 -0.02 -0.04 1.87 1.89 2dlvA1 LYS 58 HB3 -0.02 -0.06 0.16 -0.04 1.79 1.83 2dlvA1 LYS 58 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 2dlvA1 LYS 58 HG3 -0.02 -0.04 -0.14 -0.04 1.46 1.22 2dlvA1 LYS 58 HD2 -0.03 -0.03 0.10 -0.04 1.69 1.70 2dlvA1 LYS 58 HD3 -0.03 0.07 0.02 -0.04 1.68 1.70 2dlvA1 LYS 58 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 2dlvA1 LYS 58 HE3 -0.02 0.00 0.02 -0.04 2.99 2.96 2dlvA1 GLY 59 H -0.03 0.18 0.11 -0.55 8.43 8.14 2dlvA1 GLY 59 HA2 -0.00 0.08 0.38 -0.51 4.01 3.96 2dlvA1 GLY 59 HA3 0.00 0.07 0.52 -0.51 4.01 4.10 2dlvA1 PRO 60 HA 0.11 0.14 0.42 -0.51 4.44 4.60 2dlvA1 PRO 60 HB2 0.12 0.09 -0.00 -0.04 2.28 2.44 2dlvA1 PRO 60 HB3 0.09 0.08 0.11 -0.04 2.02 2.26 2dlvA1 PRO 60 HG2 0.02 -0.00 0.14 -0.04 2.03 2.14 2dlvA1 PRO 60 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 2dlvA1 PRO 60 HD2 0.02 0.11 0.27 -0.04 3.68 4.04 2dlvA1 PRO 60 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 2dlvA1 GLN 61 H 0.04 0.15 -0.04 -0.55 8.47 8.07 2dlvA1 GLN 61 HA 0.06 0.10 0.39 -0.75 4.36 4.15 2dlvA1 GLN 61 HB2 0.02 0.02 0.16 -0.04 2.15 2.30 2dlvA1 GLN 61 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 2dlvA1 GLN 61 HG2 0.01 0.03 0.01 -0.04 2.40 2.42 2dlvA1 GLN 61 HG3 0.03 -0.02 -0.00 -0.04 2.39 2.36 2dlvA1 GLN 61 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2dlvA1 GLN 61 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 2dlvA1 GLN 62 H 0.04 0.25 -0.11 -0.55 8.47 8.10 2dlvA1 GLN 62 HA 0.06 0.00 0.36 -0.75 4.36 4.03 2dlvA1 GLN 62 HB2 0.00 0.21 0.20 -0.04 2.15 2.52 2dlvA1 GLN 62 HB3 -0.02 0.04 -0.03 -0.04 2.02 1.97 2dlvA1 GLN 62 HG2 -0.03 -0.02 0.08 -0.04 2.40 2.39 2dlvA1 GLN 62 HG3 0.02 -0.03 0.06 -0.04 2.39 2.41 2dlvA1 GLN 62 HE21 0.03 -0.04 0.04 -0.04 6.97 6.96 2dlvA1 GLN 62 HE22 0.02 0.02 0.02 -0.04 7.69 7.70 2dlvA1 ILE 63 H 0.06 0.26 -0.49 -0.55 8.25 7.53 2dlvA1 ILE 63 HA 0.20 0.02 0.31 -0.75 4.18 3.96 2dlvA1 ILE 63 HB 0.10 0.14 0.08 -0.04 1.89 2.17 2dlvA1 ILE 63 HG12 -0.26 -0.03 -0.11 -0.04 1.49 1.05 2dlvA1 ILE 63 HG13 -0.08 0.02 -0.08 -0.04 1.21 1.02 2dlvA1 ILE 63 HG23 0.24 0.01 -0.30 -0.04 0.93 0.85 2dlvA1 ILE 63 HD13 -0.02 -0.05 -0.15 -0.04 0.88 0.63 2dlvA1 HIS 64 H 0.25 0.63 -0.09 -0.55 8.41 8.66 2dlvA1 HIS 64 HA 0.12 0.08 0.47 -0.75 4.63 4.54 2dlvA1 HIS 64 HB2 0.06 0.07 0.25 -0.04 3.26 3.60 2dlvA1 HIS 64 HB3 0.06 -0.06 0.02 -0.04 3.20 3.18 2dlvA1 HIS 64 HD2 0.03 -0.02 0.08 -0.04 6.97 7.02 2dlvA1 HIS 64 HE1 0.02 -0.03 0.03 -0.04 7.75 7.72 2dlvA1 LEU 65 H 0.18 0.75 0.05 -0.55 8.37 8.81 2dlvA1 LEU 65 HA 0.12 0.01 0.39 -0.75 4.35 4.12 2dlvA1 LEU 65 HB2 0.10 0.05 0.16 -0.04 1.64 1.90 2dlvA1 LEU 65 HB3 0.08 -0.02 -0.01 -0.04 1.64 1.65 2dlvA1 LEU 65 HG 0.07 -0.01 0.02 -0.04 1.64 1.68 2dlvA1 LEU 65 HD13 0.08 -0.05 -0.06 -0.04 0.93 0.85 2dlvA1 LEU 65 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2dlvA1 LYS 66 H 0.15 0.61 0.03 -0.55 8.42 8.66 2dlvA1 LYS 66 HA 0.11 -0.05 0.37 -0.75 4.32 4.00 2dlvA1 LYS 66 HB2 0.30 0.18 0.13 -0.04 1.87 2.44 2dlvA1 LYS 66 HB3 0.21 -0.05 0.00 -0.04 1.79 1.91 2dlvA1 LYS 66 HG2 0.09 -0.06 0.04 -0.04 1.46 1.49 2dlvA1 LYS 66 HG3 0.09 0.02 0.10 -0.04 1.46 1.63 2dlvA1 LYS 66 HD2 0.10 0.05 -0.03 -0.04 1.69 1.76 2dlvA1 LYS 66 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.67 2dlvA1 LYS 66 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.90 2dlvA1 LYS 66 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2dlvA1 ALA 67 H 0.26 0.49 -0.40 -0.55 8.40 8.21 2dlvA1 ALA 67 HA 0.36 -0.10 0.38 -0.75 4.34 4.22 2dlvA1 ALA 67 HB3 0.20 0.02 0.17 -0.04 1.41 1.75 2dlvA1 LYS 68 H 0.17 0.80 0.05 -0.55 8.42 8.89 2dlvA1 LYS 68 HA 0.30 -0.02 0.41 -0.75 4.32 4.26 2dlvA1 LYS 68 HB2 0.15 0.08 0.17 -0.04 1.87 2.24 2dlvA1 LYS 68 HB3 0.13 0.05 0.18 -0.04 1.79 2.11 2dlvA1 LYS 68 HG2 0.12 -0.03 -0.15 -0.04 1.46 1.36 2dlvA1 LYS 68 HG3 0.20 -0.02 0.05 -0.04 1.46 1.65 2dlvA1 LYS 68 HD2 0.10 0.00 0.00 -0.04 1.69 1.76 2dlvA1 LYS 68 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 2dlvA1 LYS 68 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 2dlvA1 LYS 68 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 2dlvA1 ALA 69 H 0.12 0.63 -0.13 -0.55 8.40 8.47 2dlvA1 ALA 69 HA 0.02 0.01 0.35 -0.75 4.34 3.97 2dlvA1 ALA 69 HB3 0.05 0.00 0.07 -0.04 1.41 1.50 2dlvA1 ILE 70 H 0.10 0.70 0.08 -0.55 8.25 8.58 2dlvA1 ILE 70 HA 0.25 -0.04 0.36 -0.75 4.18 3.99 2dlvA1 ILE 70 HB -0.06 0.11 0.10 -0.04 1.89 2.00 2dlvA1 ILE 70 HG12 0.15 -0.08 0.05 -0.04 1.49 1.57 2dlvA1 ILE 70 HG13 0.06 0.14 0.17 -0.04 1.21 1.55 2dlvA1 ILE 70 HG23 0.31 -0.05 -0.05 -0.04 0.93 1.11 2dlvA1 ILE 70 HD13 -0.27 -0.03 -0.12 -0.04 0.88 0.42 2dlvA1 TYR 71 H 0.28 0.72 -0.39 -0.55 8.29 8.35 2dlvA1 TYR 71 HA 0.14 -0.12 0.44 -0.75 4.56 4.26 2dlvA1 TYR 71 HB2 0.14 -0.08 0.05 -0.04 3.06 3.12 2dlvA1 TYR 71 HB3 0.10 0.26 0.24 -0.04 2.98 3.54 2dlvA1 TYR 71 HD2 0.02 -0.03 0.01 -0.04 7.15 7.10 2dlvA1 TYR 71 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.74 2dlvA1 GLU 72 H -0.23 0.74 0.09 -0.55 8.60 8.65 2dlvA1 GLU 72 HA -0.75 -0.05 0.35 -0.75 4.29 3.08 2dlvA1 GLU 72 HB2 -0.20 0.10 0.08 -0.04 2.09 2.03 2dlvA1 GLU 72 HB3 -0.27 -0.06 0.12 -0.04 1.99 1.75 2dlvA1 GLU 72 HG2 -0.81 -0.07 0.03 -0.04 2.34 1.44 2dlvA1 GLU 72 HG3 -0.24 0.16 0.12 -0.04 2.34 2.34 2dlvA1 LYS 73 H -0.15 0.08 -1.35 -0.55 8.42 6.44 2dlvA1 LYS 73 HA -0.30 0.05 0.71 -0.75 4.32 4.03 2dlvA1 LYS 73 HB2 -0.22 0.18 -0.12 -0.04 1.87 1.67 2dlvA1 LYS 73 HB3 -0.45 -0.07 0.16 -0.04 1.79 1.39 2dlvA1 LYS 73 HG2 -1.70 -0.01 -0.18 -0.04 1.46 -0.48 2dlvA1 LYS 73 HG3 -0.49 -0.06 -0.04 -0.04 1.46 0.83 2dlvA1 LYS 73 HD2 -0.17 0.02 -0.13 -0.04 1.69 1.37 2dlvA1 LYS 73 HD3 -0.17 -0.03 -0.11 -0.04 1.68 1.32 2dlvA1 LYS 73 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 2dlvA1 LYS 73 HE3 -0.28 -0.02 -0.08 -0.04 2.99 2.58 2dlvA1 PHE 74 H -0.08 0.57 0.18 -0.55 8.34 8.46 2dlvA1 PHE 74 HA -0.12 0.22 0.46 -0.75 4.62 4.42 2dlvA1 PHE 74 HB2 -0.71 -0.11 0.15 -0.04 3.15 2.43 2dlvA1 PHE 74 HB3 -0.35 -0.03 0.04 -0.04 3.06 2.68 2dlvA1 PHE 74 HD2 0.10 0.23 0.09 -0.04 7.28 7.66 2dlvA1 PHE 74 HE2 0.09 -0.03 -0.04 -0.04 7.38 7.35 2dlvA1 PHE 74 HZ 0.08 -0.01 -0.21 -0.04 7.32 7.13 2dlvA1 ILE 75 H -0.04 0.13 0.17 -0.55 8.25 7.96 2dlvA1 ILE 75 HA -0.12 -0.11 0.31 -0.75 4.18 3.51 2dlvA1 ILE 75 HB 0.28 0.17 0.29 -0.04 1.89 2.58 2dlvA1 ILE 75 HG12 0.20 0.08 0.02 -0.04 1.49 1.75 2dlvA1 ILE 75 HG13 0.37 -0.02 0.01 -0.04 1.21 1.53 2dlvA1 ILE 75 HG23 0.15 -0.02 -0.09 -0.04 0.93 0.92 2dlvA1 ILE 75 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.75 2dlvA1 GLN 76 H -0.07 0.64 -0.09 -0.55 8.47 8.41 2dlvA1 GLN 76 HA 0.03 -0.07 0.34 -0.75 4.36 3.90 2dlvA1 GLN 76 HB2 -0.11 -0.13 0.02 -0.04 2.15 1.89 2dlvA1 GLN 76 HB3 -0.40 0.03 -0.04 -0.04 2.02 1.57 2dlvA1 GLN 76 HG2 -0.23 0.10 -0.49 -0.04 2.40 1.74 2dlvA1 GLN 76 HG3 -0.13 -0.17 -0.67 -0.04 2.39 1.38 2dlvA1 GLN 76 HE21 -0.24 -0.01 -0.00 -0.04 6.97 6.67 2dlvA1 GLN 76 HE22 -0.57 -0.06 -0.01 -0.04 7.69 7.01 2dlvA1 THR 77 H -0.00 0.00 0.18 -0.55 8.28 7.91 2dlvA1 THR 77 HA -0.02 0.31 0.73 -0.75 4.39 4.65 2dlvA1 THR 77 HB 0.01 -0.10 0.13 -0.04 4.32 4.33 2dlvA1 THR 77 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 2dlvA1 ASP 78 H -0.03 -0.03 0.03 -0.55 8.40 7.81 2dlvA1 ASP 78 HA -0.03 0.12 0.44 -0.75 4.63 4.40 2dlvA1 ASP 78 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.71 2dlvA1 ASP 78 HB3 -0.05 -0.02 0.06 -0.04 2.70 2.66 2dlvA1 ALA 79 H -0.07 0.10 -1.43 -0.55 8.40 6.45 2dlvA1 ALA 79 HA -0.10 0.14 0.82 -0.75 4.34 4.44 2dlvA1 ALA 79 HB3 -0.17 0.11 -0.09 -0.04 1.41 1.23 2dlvA1 PRO 80 HA -0.06 0.11 0.47 -0.51 4.44 4.46 2dlvA1 PRO 80 HB2 -0.06 0.00 -0.01 -0.04 2.28 2.17 2dlvA1 PRO 80 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 2dlvA1 PRO 80 HG2 -0.14 -0.06 0.14 -0.04 2.03 1.93 2dlvA1 PRO 80 HG3 -0.09 0.03 0.10 -0.04 2.03 2.03 2dlvA1 PRO 80 HD2 -0.15 0.24 0.29 -0.04 3.68 4.02 2dlvA1 PRO 80 HD3 -0.09 0.14 0.23 -0.04 3.65 3.89 2dlvA1 LYS 81 H -0.18 0.20 -0.03 -0.55 8.42 7.86 2dlvA1 LYS 81 HA -0.01 0.10 0.56 -0.75 4.32 4.22 2dlvA1 LYS 81 HB2 -0.67 0.05 -0.18 -0.04 1.87 1.04 2dlvA1 LYS 81 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 2dlvA1 LYS 81 HG2 -0.15 -0.03 -0.06 -0.04 1.46 1.17 2dlvA1 LYS 81 HG3 -0.24 -0.03 -0.06 -0.04 1.46 1.09 2dlvA1 LYS 81 HD2 0.09 -0.08 -0.06 -0.04 1.69 1.60 2dlvA1 LYS 81 HD3 0.02 0.08 -0.12 -0.04 1.68 1.62 2dlvA1 LYS 81 HE2 0.02 0.00 -0.09 -0.04 2.99 2.89 2dlvA1 LYS 81 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.86 2dlvA1 GLU 82 H -0.07 0.10 -0.98 -0.55 8.60 7.10 2dlvA1 GLU 82 HA -0.04 0.24 0.51 -0.75 4.29 4.25 2dlvA1 GLU 82 HB2 -0.03 -0.03 0.20 -0.04 2.09 2.19 2dlvA1 GLU 82 HB3 -0.06 -0.09 0.09 -0.04 1.99 1.89 2dlvA1 GLU 82 HG2 -0.03 0.22 0.19 -0.04 2.34 2.68 2dlvA1 GLU 82 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.27 2dlvA1 VAL 83 H 0.02 0.18 0.19 -0.55 8.24 8.08 2dlvA1 VAL 83 HA 0.05 0.15 0.74 -0.75 4.13 4.31 2dlvA1 VAL 83 HB 0.07 -0.15 0.07 -0.04 2.12 2.08 2dlvA1 VAL 83 HG13 0.21 0.06 -0.16 -0.04 0.97 1.03 2dlvA1 VAL 83 HG23 -0.14 -0.01 -0.18 -0.04 0.95 0.59 2dlvA1 ASN 84 H 0.05 0.08 0.10 -0.55 8.53 8.21 2dlvA1 ASN 84 HA 0.03 0.13 0.55 -0.75 4.76 4.71 2dlvA1 ASN 84 HB2 0.03 0.04 0.11 -0.04 2.88 3.03 2dlvA1 ASN 84 HB3 0.05 -0.06 0.20 -0.04 2.79 2.93 2dlvA1 ASN 84 HD21 0.03 -0.01 0.02 -0.04 7.03 7.04 2dlvA1 ASN 84 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.69 2dlvA1 LEU 85 H 0.02 0.34 0.23 -0.55 8.37 8.42 2dlvA1 LEU 85 HA 0.05 0.12 0.85 -0.75 4.35 4.62 2dlvA1 LEU 85 HB2 -0.01 0.20 -0.03 -0.04 1.64 1.75 2dlvA1 LEU 85 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.49 2dlvA1 LEU 85 HG -0.06 0.01 -0.56 -0.04 1.64 0.98 2dlvA1 LEU 85 HD13 -0.22 0.01 -0.14 -0.04 0.93 0.53 2dlvA1 LEU 85 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 2dlvA1 ASP 86 H 0.06 0.10 0.12 -0.55 8.40 8.12 2dlvA1 ASP 86 HA 0.10 0.15 0.52 -0.75 4.63 4.65 2dlvA1 ASP 86 HB2 0.09 0.11 0.13 -0.04 2.71 3.00 2dlvA1 ASP 86 HB3 0.09 -0.18 0.08 -0.04 2.70 2.65 2dlvA1 PHE 87 H 0.22 0.19 0.18 -0.55 8.34 8.39 2dlvA1 PHE 87 HA 0.02 0.17 0.35 -0.75 4.62 4.41 2dlvA1 PHE 87 HB2 0.03 0.11 0.14 -0.04 3.15 3.39 2dlvA1 PHE 87 HB3 0.05 -0.06 0.20 -0.04 3.06 3.20 2dlvA1 PHE 87 HD2 0.04 -0.01 0.01 -0.04 7.28 7.29 2dlvA1 PHE 87 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 2dlvA1 PHE 87 HZ 0.03 0.03 -0.03 -0.04 7.32 7.31 2dlvA1 HIS 88 H 0.13 0.11 -0.10 -0.55 8.41 8.00 2dlvA1 HIS 88 HA -0.67 0.07 0.39 -0.75 4.63 3.67 2dlvA1 HIS 88 HB2 -0.08 0.08 0.09 -0.04 3.26 3.32 2dlvA1 HIS 88 HB3 -0.04 -0.05 0.10 -0.04 3.20 3.17 2dlvA1 HIS 88 HD2 -0.12 0.00 -0.01 -0.04 6.97 6.79 2dlvA1 HIS 88 HE1 -0.03 0.04 -0.06 -0.04 7.75 7.66 2dlvA1 THR 89 H -0.07 0.05 -0.18 -0.55 8.28 7.54 2dlvA1 THR 89 HA -0.44 0.01 0.28 -0.75 4.39 3.49 2dlvA1 THR 89 HB -0.03 0.12 0.05 -0.04 4.32 4.42 2dlvA1 THR 89 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 2dlvA1 LYS 90 H -0.14 0.48 -0.54 -0.55 8.42 7.66 2dlvA1 LYS 90 HA -0.05 0.03 0.42 -0.75 4.32 3.96 2dlvA1 LYS 90 HB2 -0.04 0.11 0.09 -0.04 1.87 2.00 2dlvA1 LYS 90 HB3 -0.00 -0.06 -0.09 -0.04 1.79 1.60 2dlvA1 LYS 90 HG2 0.01 0.27 -0.08 -0.04 1.46 1.62 2dlvA1 LYS 90 HG3 -0.02 -0.16 -0.11 -0.04 1.46 1.13 2dlvA1 LYS 90 HD2 0.04 -0.03 -0.37 -0.04 1.69 1.28 2dlvA1 LYS 90 HD3 0.06 -0.11 -0.09 -0.04 1.68 1.50 2dlvA1 LYS 90 HE2 0.02 -0.09 -0.02 -0.04 2.99 2.86 2dlvA1 LYS 90 HE3 -0.01 0.21 0.04 -0.04 2.99 3.20 2dlvA1 GLU 91 H -0.35 0.65 0.13 -0.55 8.60 8.47 2dlvA1 GLU 91 HA -0.14 0.04 0.47 -0.75 4.29 3.91 2dlvA1 GLU 91 HB2 -0.54 0.02 0.09 -0.04 2.09 1.62 2dlvA1 GLU 91 HB3 -0.53 -0.06 0.23 -0.04 1.99 1.58 2dlvA1 GLU 91 HG2 -0.13 -0.02 -0.28 -0.04 2.34 1.87 2dlvA1 GLU 91 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 2dlvA1 VAL 92 H -0.37 0.60 0.11 -0.55 8.24 8.03 2dlvA1 VAL 92 HA -0.14 0.00 0.30 -0.75 4.13 3.54 2dlvA1 VAL 92 HB -0.59 -0.02 -0.01 -0.04 2.12 1.45 2dlvA1 VAL 92 HG13 -0.35 0.04 -0.17 -0.04 0.97 0.45 2dlvA1 VAL 92 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 2dlvA1 ILE 93 H -0.25 0.36 -0.55 -0.55 8.25 7.26 2dlvA1 ILE 93 HA -0.27 -0.00 0.28 -0.75 4.18 3.44 2dlvA1 ILE 93 HB -0.15 0.18 0.10 -0.04 1.89 1.98 2dlvA1 ILE 93 HG12 -0.32 -0.10 -0.04 -0.04 1.49 0.99 2dlvA1 ILE 93 HG13 -0.21 0.06 0.07 -0.04 1.21 1.08 2dlvA1 ILE 93 HG23 -0.21 -0.03 -0.12 -0.04 0.93 0.52 2dlvA1 ILE 93 HD13 0.01 -0.06 -0.01 -0.04 0.88 0.78 2dlvA1 THR 94 H -0.20 0.47 -0.13 -0.55 8.28 7.87 2dlvA1 THR 94 HA -0.61 -0.01 0.37 -0.75 4.39 3.39 2dlvA1 THR 94 HB -0.10 0.06 0.20 -0.04 4.32 4.44 2dlvA1 THR 94 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 2dlvA1 ASN 95 H -0.16 0.51 -0.26 -0.55 8.53 8.08 2dlvA1 ASN 95 HA -0.09 0.11 0.64 -0.75 4.76 4.67 2dlvA1 ASN 95 HB2 -0.09 0.05 0.04 -0.04 2.88 2.85 2dlvA1 ASN 95 HB3 -0.06 -0.04 0.01 -0.04 2.79 2.67 2dlvA1 ASN 95 HD21 -0.09 0.29 -0.07 -0.04 7.03 7.12 2dlvA1 ASN 95 HD22 -0.04 -0.05 -0.07 -0.04 7.74 7.55 2dlvA1 SER 96 H -0.17 0.61 -0.06 -0.55 8.46 8.30 2dlvA1 SER 96 HA -0.10 0.06 0.67 -0.75 4.49 4.37 2dlvA1 SER 96 HB2 -0.11 -0.02 0.06 -0.04 3.95 3.84 2dlvA1 SER 96 HB3 -0.18 0.01 0.00 -0.04 3.93 3.72 2dlvA1 ILE 97 H -0.20 0.21 -0.81 -0.55 8.25 6.90 2dlvA1 ILE 97 HA -0.24 0.00 0.39 -0.75 4.18 3.57 2dlvA1 ILE 97 HB -0.48 0.17 0.10 -0.04 1.89 1.63 2dlvA1 ILE 97 HG12 -0.17 -0.03 0.01 -0.04 1.49 1.26 2dlvA1 ILE 97 HG13 -0.05 -0.03 0.08 -0.04 1.21 1.16 2dlvA1 ILE 97 HG23 -0.12 0.01 -0.07 -0.04 0.93 0.71 2dlvA1 ILE 97 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.61 2dlvA1 THR 98 H -0.09 0.08 -0.55 -0.55 8.28 7.17 2dlvA1 THR 98 HA 0.06 0.18 0.82 -0.75 4.39 4.70 2dlvA1 THR 98 HB 0.03 0.00 -0.01 -0.04 4.32 4.30 2dlvA1 THR 98 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 2dlvA1 GLN 99 H -0.09 0.09 -0.27 -0.55 8.47 7.65 2dlvA1 GLN 99 HA -0.02 0.19 0.86 -0.75 4.36 4.64 2dlvA1 GLN 99 HB2 -0.05 -0.02 0.10 -0.04 2.15 2.14 2dlvA1 GLN 99 HB3 -0.03 -0.05 0.18 -0.04 2.02 2.08 2dlvA1 GLN 99 HG2 0.01 0.06 -0.07 -0.04 2.40 2.36 2dlvA1 GLN 99 HG3 -0.01 -0.04 -0.18 -0.04 2.39 2.12 2dlvA1 GLN 99 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2dlvA1 GLN 99 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2dlvA1 PRO 100 HA -0.18 -0.03 0.44 -0.51 4.44 4.17 2dlvA1 PRO 100 HB2 -0.11 -0.02 -0.09 -0.04 2.28 2.03 2dlvA1 PRO 100 HB3 -0.31 0.04 0.05 -0.04 2.02 1.76 2dlvA1 PRO 100 HG2 -0.36 -0.04 -0.15 -0.04 2.03 1.44 2dlvA1 PRO 100 HG3 -0.23 0.22 -0.07 -0.04 2.03 1.91 2dlvA1 PRO 100 HD2 -0.30 0.23 -1.04 -0.04 3.68 2.52 2dlvA1 PRO 100 HD3 -0.18 -0.02 -0.76 -0.04 3.65 2.64 2dlvA1 THR 101 H -0.04 0.05 0.20 -0.55 8.28 7.94 2dlvA1 THR 101 HA 0.07 0.29 0.80 -0.75 4.39 4.80 2dlvA1 THR 101 HB 0.10 -0.15 0.15 -0.04 4.32 4.38 2dlvA1 THR 101 HG23 0.02 0.07 -0.23 -0.04 1.22 1.04 2dlvA1 LEU 102 H 0.07 0.23 0.15 -0.55 8.37 8.27 2dlvA1 LEU 102 HA 0.02 0.17 0.48 -0.75 4.35 4.26 2dlvA1 LEU 102 HB2 -0.14 -0.04 0.12 -0.04 1.64 1.55 2dlvA1 LEU 102 HB3 -0.28 0.08 0.11 -0.04 1.64 1.50 2dlvA1 LEU 102 HG -0.11 -0.09 0.06 -0.04 1.64 1.46 2dlvA1 LEU 102 HD13 -0.11 0.03 0.05 -0.04 0.93 0.86 2dlvA1 LEU 102 HD23 -0.48 0.02 0.03 -0.04 0.89 0.42 2dlvA1 HIS 103 H 0.18 0.09 -0.15 -0.55 8.41 7.98 2dlvA1 HIS 103 HA 0.04 0.20 0.70 -0.75 4.63 4.83 2dlvA1 HIS 103 HB2 0.01 0.02 0.03 -0.04 3.26 3.28 2dlvA1 HIS 103 HB3 0.01 0.04 0.15 -0.04 3.20 3.35 2dlvA1 HIS 103 HD2 -0.00 -0.07 0.02 -0.04 6.97 6.88 2dlvA1 HIS 103 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 2dlvA1 SER 104 H 0.14 0.26 -0.71 -0.55 8.46 7.60 2dlvA1 SER 104 HA -0.01 0.21 0.71 -0.75 4.49 4.66 2dlvA1 SER 104 HB2 -0.03 -0.12 0.12 -0.04 3.95 3.88 2dlvA1 SER 104 HB3 -0.23 0.06 0.19 -0.04 3.93 3.91 2dlvA1 PHE 105 H -0.02 0.32 0.07 -0.55 8.34 8.15 2dlvA1 PHE 105 HA -0.10 0.06 0.36 -0.75 4.62 4.19 2dlvA1 PHE 105 HB2 -0.39 0.09 0.10 -0.04 3.15 2.91 2dlvA1 PHE 105 HB3 -0.30 -0.01 -0.06 -0.04 3.06 2.64 2dlvA1 PHE 105 HD2 -1.21 -0.02 0.02 -0.04 7.28 6.03 2dlvA1 PHE 105 HE2 -0.23 0.03 -0.01 -0.04 7.38 7.13 2dlvA1 PHE 105 HZ -0.07 0.15 0.05 -0.04 7.32 7.42 2dlvA1 ASP 106 H 0.11 0.16 -0.48 -0.55 8.40 7.64 2dlvA1 ASP 106 HA -0.04 0.03 0.23 -0.75 4.63 4.10 2dlvA1 ASP 106 HB2 0.02 0.07 -0.01 -0.04 2.71 2.75 2dlvA1 ASP 106 HB3 0.04 0.09 -0.16 -0.04 2.70 2.63 2dlvA1 ALA 107 H 0.04 0.41 -0.61 -0.55 8.40 7.70 2dlvA1 ALA 107 HA 0.05 0.03 0.39 -0.75 4.34 4.05 2dlvA1 ALA 107 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 2dlvA1 ALA 108 H 0.10 0.29 0.05 -0.55 8.40 8.28 2dlvA1 ALA 108 HA 0.15 -0.04 0.42 -0.75 4.34 4.13 2dlvA1 ALA 108 HB3 0.39 0.03 0.07 -0.04 1.41 1.85 2dlvA1 GLN 109 H 0.03 0.51 -0.23 -0.55 8.47 8.24 2dlvA1 GLN 109 HA -0.15 -0.01 0.30 -0.75 4.36 3.74 2dlvA1 GLN 109 HB2 -0.32 -0.03 -0.03 -0.04 2.15 1.72 2dlvA1 GLN 109 HB3 -0.16 0.18 0.03 -0.04 2.02 2.03 2dlvA1 GLN 109 HG2 -0.35 -0.02 -0.13 -0.04 2.40 1.86 2dlvA1 GLN 109 HG3 -0.67 -0.01 0.10 -0.04 2.39 1.77 2dlvA1 GLN 109 HE21 -0.37 0.01 -0.07 -0.04 6.97 6.50 2dlvA1 GLN 109 HE22 -0.26 0.04 -0.04 -0.04 7.69 7.38 2dlvA1 SER 110 H 0.06 0.50 -0.37 -0.55 8.46 8.10 2dlvA1 SER 110 HA 0.21 -0.02 0.39 -0.75 4.49 4.32 2dlvA1 SER 110 HB2 0.06 0.08 0.14 -0.04 3.95 4.19 2dlvA1 SER 110 HB3 0.10 0.11 0.14 -0.04 3.93 4.25 2dlvA1 ARG 111 H 0.15 0.42 -0.09 -0.55 8.46 8.38 2dlvA1 ARG 111 HA 0.12 -0.00 0.42 -0.75 4.34 4.13 2dlvA1 ARG 111 HB2 0.11 -0.06 0.17 -0.04 1.90 2.08 2dlvA1 ARG 111 HB3 0.16 0.21 0.28 -0.04 1.80 2.42 2dlvA1 ARG 111 HG2 0.09 -0.17 0.10 -0.04 1.67 1.66 2dlvA1 ARG 111 HG3 0.12 0.11 -0.25 -0.04 1.67 1.60 2dlvA1 ARG 111 HD2 0.09 0.01 0.10 -0.04 3.22 3.37 2dlvA1 ARG 111 HD3 0.08 -0.08 0.05 -0.04 3.22 3.24 2dlvA1 VAL 112 H 0.24 0.46 -0.05 -0.55 8.24 8.34 2dlvA1 VAL 112 HA 0.17 0.05 0.49 -0.75 4.13 4.08 2dlvA1 VAL 112 HB 0.35 0.04 0.11 -0.04 2.12 2.57 2dlvA1 VAL 112 HG13 0.27 0.01 -0.11 -0.04 0.97 1.09 2dlvA1 VAL 112 HG23 0.37 0.02 -0.04 -0.04 0.95 1.27 2dlvA1 TYR 113 H 0.42 0.74 0.03 -0.55 8.29 8.93 2dlvA1 TYR 113 HA 0.46 -0.06 0.33 -0.75 4.56 4.53 2dlvA1 TYR 113 HB2 0.61 -0.03 0.10 -0.04 3.06 3.70 2dlvA1 TYR 113 HB3 0.24 0.13 0.18 -0.04 2.98 3.49 2dlvA1 TYR 113 HD2 0.34 0.04 -0.01 -0.04 7.15 7.48 2dlvA1 TYR 113 HE2 0.16 -0.03 -0.05 -0.04 6.85 6.89 2dlvA1 GLN 114 H 0.16 0.46 -0.59 -0.55 8.47 7.96 2dlvA1 GLN 114 HA -0.35 -0.00 0.53 -0.75 4.36 3.79 2dlvA1 GLN 114 HB2 0.05 0.18 0.19 -0.04 2.15 2.54 2dlvA1 GLN 114 HB3 -0.02 -0.06 0.00 -0.04 2.02 1.90 2dlvA1 GLN 114 HG2 0.21 -0.00 0.03 -0.04 2.40 2.60 2dlvA1 GLN 114 HG3 0.12 -0.01 0.02 -0.04 2.39 2.48 2dlvA1 GLN 114 HE21 0.35 -0.01 -0.04 -0.04 6.97 7.24 2dlvA1 GLN 114 HE22 0.12 -0.02 -0.01 -0.04 7.69 7.74 2dlvA1 LEU 115 H 0.03 0.53 0.15 -0.55 8.37 8.54 2dlvA1 LEU 115 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 2dlvA1 LEU 115 HB2 0.07 0.12 0.32 -0.04 1.64 2.11 2dlvA1 LEU 115 HB3 0.04 -0.08 0.05 -0.04 1.64 1.61 2dlvA1 LEU 115 HG 0.05 0.05 0.14 -0.04 1.64 1.84 2dlvA1 LEU 115 HD13 0.08 -0.06 0.05 -0.04 0.93 0.96 2dlvA1 LEU 115 HD23 0.03 -0.02 0.06 -0.04 0.89 0.92 2dlvA1 MET 116 H -0.04 0.56 -0.33 -0.55 8.47 8.10 2dlvA1 MET 116 HA -0.01 -0.07 0.53 -0.75 4.52 4.22 2dlvA1 MET 116 HB2 -0.09 0.15 0.06 -0.04 2.15 2.24 2dlvA1 MET 116 HB3 0.00 -0.04 -0.06 -0.04 2.03 1.89 2dlvA1 MET 116 HG2 0.16 -0.04 -0.01 -0.04 2.63 2.70 2dlvA1 MET 116 HG3 0.10 0.04 -0.05 -0.04 2.56 2.60 2dlvA1 MET 116 HE3 0.21 0.05 -0.18 -0.04 2.10 2.14 2dlvA1 GLU 117 H -0.75 0.47 0.04 -0.55 8.60 7.82 2dlvA1 GLU 117 HA -1.28 -0.08 0.34 -0.75 4.29 2.51 2dlvA1 GLU 117 HB2 -1.22 -0.02 0.21 -0.04 2.09 1.01 2dlvA1 GLU 117 HB3 -0.60 0.12 0.23 -0.04 1.99 1.70 2dlvA1 GLU 117 HG2 -0.37 -0.08 0.15 -0.04 2.34 2.00 2dlvA1 GLU 117 HG3 -0.26 -0.07 0.06 -0.04 2.34 2.03 2dlvA1 GLN 118 H -0.22 0.43 -0.91 -0.55 8.47 7.22 2dlvA1 GLN 118 HA -0.07 0.04 0.53 -0.75 4.36 4.10 2dlvA1 GLN 118 HB2 -0.05 0.17 0.20 -0.04 2.15 2.42 2dlvA1 GLN 118 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.92 2dlvA1 GLN 118 HG2 -0.10 0.14 -0.10 -0.04 2.40 2.29 2dlvA1 GLN 118 HG3 -0.04 -0.08 -0.13 -0.04 2.39 2.11 2dlvA1 GLN 118 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 2dlvA1 GLN 118 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 2dlvA1 ASP 119 H -0.04 0.38 0.21 -0.55 8.40 8.40 2dlvA1 ASP 119 HA -0.00 0.15 0.84 -0.75 4.63 4.87 2dlvA1 ASP 119 HB2 0.03 -0.01 0.26 -0.04 2.71 2.95 2dlvA1 ASP 119 HB3 0.05 -0.00 0.04 -0.04 2.70 2.74 2dlvA1 SER 120 H 0.06 0.14 0.24 -0.55 8.46 8.36 2dlvA1 SER 120 HA 0.32 0.01 0.31 -0.75 4.49 4.38 2dlvA1 SER 120 HB2 0.14 -0.13 0.13 -0.04 3.95 4.05 2dlvA1 SER 120 HB3 0.52 0.01 -0.03 -0.04 3.93 4.39 2dlvA1 TYR 121 H -0.04 0.55 -0.47 -0.55 8.29 7.78 2dlvA1 TYR 121 HA -0.07 -0.02 0.27 -0.75 4.56 3.98 2dlvA1 TYR 121 HB2 -0.78 -0.13 -0.02 -0.04 3.06 2.09 2dlvA1 TYR 121 HB3 -0.32 0.28 0.02 -0.04 2.98 2.91 2dlvA1 TYR 121 HD2 -0.03 0.10 0.02 -0.04 7.15 7.20 2dlvA1 TYR 121 HE2 0.05 0.01 -0.09 -0.04 6.85 6.78 2dlvA1 THR 122 H -0.09 0.28 -0.24 -0.55 8.28 7.68 2dlvA1 THR 122 HA -0.50 -0.01 0.36 -0.75 4.39 3.49 2dlvA1 THR 122 HB -0.14 -0.07 0.05 -0.04 4.32 4.12 2dlvA1 THR 122 HG23 -0.11 0.04 0.16 -0.04 1.22 1.27 2dlvA1 ARG 123 H -0.01 0.74 -0.10 -0.55 8.46 8.53 2dlvA1 ARG 123 HA -0.08 -0.01 0.33 -0.75 4.34 3.82 2dlvA1 ARG 123 HB2 0.10 -0.05 -0.01 -0.04 1.90 1.90 2dlvA1 ARG 123 HB3 0.28 0.07 -0.04 -0.04 1.80 2.07 2dlvA1 ARG 123 HG2 0.39 -0.04 -0.07 -0.04 1.67 1.91 2dlvA1 ARG 123 HG3 0.06 -0.01 -0.20 -0.04 1.67 1.48 2dlvA1 ARG 123 HD2 0.09 -0.01 -0.02 -0.04 3.22 3.23 2dlvA1 ARG 123 HD3 -0.03 0.01 0.04 -0.04 3.22 3.21 2dlvA1 PHE 124 H 0.14 0.72 -0.24 -0.55 8.34 8.41 2dlvA1 PHE 124 HA -0.87 -0.09 0.41 -0.75 4.62 3.31 2dlvA1 PHE 124 HB2 0.52 -0.08 0.08 -0.04 3.15 3.63 2dlvA1 PHE 124 HB3 0.13 0.23 0.23 -0.04 3.06 3.61 2dlvA1 PHE 124 HD2 0.11 0.01 -0.02 -0.04 7.28 7.34 2dlvA1 PHE 124 HE2 0.30 -0.01 -0.22 -0.04 7.38 7.41 2dlvA1 PHE 124 HZ 0.40 -0.00 -0.14 -0.04 7.32 7.54 2dlvA1 LEU 125 H -0.35 0.67 -0.11 -0.55 8.37 8.04 2dlvA1 LEU 125 HA -1.39 -0.06 0.36 -0.75 4.35 2.52 2dlvA1 LEU 125 HB2 -0.46 0.31 0.19 -0.04 1.64 1.64 2dlvA1 LEU 125 HB3 -0.50 -0.07 0.01 -0.04 1.64 1.04 2dlvA1 LEU 125 HG -0.82 0.12 -0.06 -0.04 1.64 0.84 2dlvA1 LEU 125 HD13 -0.63 -0.02 -0.04 -0.04 0.93 0.20 2dlvA1 LEU 125 HD23 -0.51 -0.02 -0.05 -0.04 0.89 0.27 2dlvA1 LYS 126 H -0.34 0.40 -0.41 -0.55 8.42 7.51 2dlvA1 LYS 126 HA -0.17 0.10 0.69 -0.75 4.32 4.19 2dlvA1 LYS 126 HB2 -0.11 -0.07 0.18 -0.04 1.87 1.83 2dlvA1 LYS 126 HB3 -0.15 -0.03 0.04 -0.04 1.79 1.61 2dlvA1 LYS 126 HG2 -0.17 0.04 0.09 -0.04 1.46 1.38 2dlvA1 LYS 126 HG3 -0.18 0.15 -0.09 -0.04 1.46 1.29 2dlvA1 LYS 126 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 2dlvA1 LYS 126 HD3 -0.07 -0.04 0.04 -0.04 1.68 1.56 2dlvA1 LYS 126 HE2 -0.05 -0.05 -0.00 -0.04 2.99 2.85 2dlvA1 LYS 126 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.87 2dlvA1 SER 127 H -0.42 0.55 -0.55 -0.55 8.46 7.50 2dlvA1 SER 127 HA -0.20 0.10 0.75 -0.75 4.49 4.39 2dlvA1 SER 127 HB2 -0.35 -0.11 0.13 -0.04 3.95 3.57 2dlvA1 SER 127 HB3 -0.81 0.12 0.20 -0.04 3.93 3.40 2dlvA1 ASP 128 H -0.03 0.19 0.17 -0.55 8.40 8.19 2dlvA1 ASP 128 HA -0.01 0.08 0.34 -0.75 4.63 4.30 2dlvA1 ASP 128 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 2dlvA1 ASP 128 HB3 0.04 -0.04 0.10 -0.04 2.70 2.76 2dlvA1 ILE 129 H 0.07 0.08 -0.13 -0.55 8.25 7.72 2dlvA1 ILE 129 HA 0.10 0.04 0.29 -0.75 4.18 3.85 2dlvA1 ILE 129 HB 0.29 -0.01 0.00 -0.04 1.89 2.13 2dlvA1 ILE 129 HG12 0.12 0.03 0.01 -0.04 1.49 1.61 2dlvA1 ILE 129 HG13 0.14 -0.07 0.05 -0.04 1.21 1.29 2dlvA1 ILE 129 HG23 0.25 0.03 -0.09 -0.04 0.93 1.08 2dlvA1 ILE 129 HD13 0.21 0.03 -0.07 -0.04 0.88 1.01 2dlvA1 TYR 130 H 0.02 0.11 -0.44 -0.55 8.29 7.43 2dlvA1 TYR 130 HA 0.03 -0.02 0.38 -0.75 4.56 4.20 2dlvA1 TYR 130 HB2 -1.34 -0.04 0.02 -0.04 3.06 1.66 2dlvA1 TYR 130 HB3 -0.47 0.20 0.19 -0.04 2.98 2.86 2dlvA1 TYR 130 HD2 -0.15 0.02 -0.08 -0.04 7.15 6.89 2dlvA1 TYR 130 HE2 0.20 -0.03 -0.08 -0.04 6.85 6.91 2dlvA1 LEU 131 H 0.08 0.56 0.05 -0.55 8.37 8.51 2dlvA1 LEU 131 HA 0.03 -0.02 0.35 -0.75 4.35 3.96 2dlvA1 LEU 131 HB2 -0.00 0.00 0.13 -0.04 1.64 1.73 2dlvA1 LEU 131 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.55 2dlvA1 LEU 131 HG 0.00 0.27 -0.09 -0.04 1.64 1.79 2dlvA1 LEU 131 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.69 2dlvA1 LEU 131 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 2dlvA1 ASP 132 H -0.01 0.57 -0.19 -0.55 8.40 8.23 2dlvA1 ASP 132 HA -0.02 -0.04 0.31 -0.75 4.63 4.12 2dlvA1 ASP 132 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2dlvA1 ASP 132 HB3 0.02 0.17 0.02 -0.04 2.70 2.86 2dlvA1 LEU 133 H -0.07 0.53 -0.32 -0.55 8.37 7.96 2dlvA1 LEU 133 HA -0.06 -0.06 0.27 -0.75 4.35 3.75 2dlvA1 LEU 133 HB2 -0.37 0.14 0.13 -0.04 1.64 1.50 2dlvA1 LEU 133 HB3 -0.23 -0.19 -0.03 -0.04 1.64 1.16 2dlvA1 LEU 133 HG 0.03 0.21 0.17 -0.04 1.64 2.01 2dlvA1 LEU 133 HD13 0.02 -0.05 0.02 -0.04 0.93 0.88 2dlvA1 LEU 133 HD23 0.20 -0.05 -0.05 -0.04 0.89 0.95 2dlvA1 MET 134 H -0.17 0.52 -0.08 -0.55 8.47 8.19 2dlvA1 MET 134 HA -0.11 0.06 0.81 -0.75 4.52 4.53 2dlvA1 MET 134 HB2 -0.07 -0.06 0.03 -0.04 2.15 2.01 2dlvA1 MET 134 HB3 -0.13 -0.07 0.08 -0.04 2.03 1.87 2dlvA1 MET 134 HG2 -0.07 0.07 0.22 -0.04 2.63 2.81 2dlvA1 MET 134 HG3 -0.04 -0.06 0.04 -0.04 2.56 2.47 2dlvA1 MET 134 HE3 -0.13 -0.02 -0.09 -0.04 2.10 1.81 2dlvA1 SER 135 H -0.06 0.64 0.04 -0.55 8.46 8.53 2dlvA1 SER 135 HA -0.03 -0.08 0.19 -0.75 4.49 3.82 2dlvA1 SER 135 HB2 -0.04 0.14 -0.40 -0.04 3.95 3.61 2dlvA1 SER 135 HB3 -0.02 -0.07 0.19 -0.04 3.93 3.98 2dlvA1 GLY 136 H -0.03 -0.04 -0.30 -0.55 8.43 7.51 2dlvA1 GLY 136 HA2 -0.03 0.08 0.27 -0.51 4.01 3.83 2dlvA1 GLY 136 HA3 -0.02 -0.00 0.27 -0.51 4.01 3.74 2dlvA1 PRO 137 HA -0.01 0.13 0.43 -0.51 4.44 4.48 2dlvA1 PRO 137 HB2 -0.01 -0.02 0.13 -0.04 2.28 2.34 2dlvA1 PRO 137 HB3 -0.01 0.03 0.15 -0.04 2.02 2.14 2dlvA1 PRO 137 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2dlvA1 PRO 137 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2dlvA1 PRO 137 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 2dlvA1 PRO 137 HD3 -0.02 0.17 0.16 -0.04 3.65 3.92 2dlvA1 SER 138 H -0.01 0.08 -1.03 -0.55 8.46 6.95 2dlvA1 SER 138 HA -0.01 0.07 0.68 -0.75 4.49 4.48 2dlvA1 SER 138 HB2 -0.01 -0.02 -0.28 -0.04 3.95 3.60 2dlvA1 SER 138 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 2dlvA1 SER 139 H -0.01 0.10 0.07 -0.55 8.46 8.07 2dlvA1 SER 139 HA -0.01 0.19 0.68 -0.75 4.49 4.60 2dlvA1 SER 139 HB2 -0.01 0.04 0.00 -0.04 3.95 3.95 2dlvA1 SER 139 HB3 -0.01 -0.00 -0.02 -0.04 3.93 3.86 2dlvA1 GLY 140 H -0.01 0.20 0.04 -0.55 8.43 8.10 2dlvA1 GLY 140 HA2 -0.01 0.03 0.15 -0.51 4.01 3.67 2dlvA1 GLY 140 HA3 -0.01 0.27 0.74 -0.51 4.01 4.50