============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 2 0.840 60.102 9.571 7.325 -99.200 -91.000 PHE 13 1.000 41.671 26.111 8.021 -99.200 -91.000 TYR 61 0.840 60.118 10.689 2.530 -99.200 -91.000 TYR 83 0.840 38.491 15.398 5.043 -99.200 -91.000 PHE 89 1.000 43.728 12.676 6.696 -99.200 -91.000 PHE 95 1.000 52.938 19.613 15.262 -99.200 -91.000 PHE 108 1.000 30.541 45.547 19.741 -99.200 -91.000 PHE 113 1.000 30.775 37.211 26.550 -99.200 -91.000 PHE 116 1.000 30.879 40.684 22.004 -99.200 -91.000 TYR 127 0.840 27.521 45.753 16.026 -99.200 -91.000 TYR 129 0.840 29.989 34.888 12.877 -99.200 -91.000 HIS 139 0.900 29.215 28.935 9.533 -99.200 -91.000 PHE 144 1.000 28.878 35.328 21.150 -99.200 -91.000 HIS 153 0.900 30.131 32.305 8.384 -99.200 -91.000 TYR 156 0.840 36.831 37.428 5.945 -99.200 -91.000 PHE 175 1.000 32.199 34.458 17.266 -99.200 -91.000 TRP 195 1.040 43.951 28.404 28.073 -99.200 -91.000 TRP6 195 1.020 44.620 26.858 26.400 -99.200 -91.000 PHE 208 1.000 33.675 32.432 24.704 -99.200 -91.000 PHE 213 1.000 26.555 33.446 28.034 -99.200 -91.000 TRP 221 1.040 42.547 18.812 19.480 -99.200 -91.000 TRP6 221 1.020 42.144 18.132 17.218 -99.200 -91.000 TYR 222 0.840 45.634 24.880 15.414 -99.200 -91.000 PHE 269 1.000 46.074 14.879 16.883 -99.200 -91.000 TYR 277 0.840 33.291 12.099 13.122 -99.200 -91.000 TRP 279 1.040 31.382 19.767 20.914 -99.200 -91.000 TRP6 279 1.020 32.403 21.167 19.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvzA1 ALA 15 HA 0.09 -0.16 0.18 -0.75 4.34 3.70 2dvzA1 ALA 15 HB3 0.05 -0.00 -0.02 -0.04 1.41 1.40 2dvzA1 TYR 16 H 0.21 -0.01 0.04 -0.55 8.29 7.98 2dvzA1 TYR 16 HA 0.12 -0.09 0.40 -0.75 4.56 4.24 2dvzA1 TYR 16 HB2 -0.00 -0.03 0.12 -0.04 3.06 3.11 2dvzA1 TYR 16 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.96 2dvzA1 TYR 16 HD2 -0.22 -0.02 -0.08 -0.04 7.15 6.79 2dvzA1 TYR 16 HE2 -0.62 -0.04 -0.14 -0.04 6.85 6.00 2dvzA1 PRO 17 HA -0.41 -0.11 0.43 -0.51 4.44 3.83 2dvzA1 PRO 17 HB2 -0.17 0.15 -0.05 -0.04 2.28 2.17 2dvzA1 PRO 17 HB3 -1.00 -0.01 0.06 -0.04 2.02 1.03 2dvzA1 PRO 17 HG2 -0.17 0.10 0.02 -0.04 2.03 1.95 2dvzA1 PRO 17 HG3 -0.38 -0.05 0.01 -0.04 2.03 1.57 2dvzA1 PRO 17 HD2 -0.11 0.18 0.36 -0.04 3.68 4.08 2dvzA1 PRO 17 HD3 -0.11 0.08 0.26 -0.04 3.65 3.84 2dvzA1 SER 18 H 0.18 -0.02 0.15 -0.55 8.46 8.23 2dvzA1 SER 18 HA -0.00 0.25 0.75 -0.75 4.49 4.73 2dvzA1 SER 18 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 2dvzA1 SER 18 HB3 0.04 0.19 -0.10 -0.04 3.93 4.02 2dvzA1 LYS 19 H 0.03 0.07 0.09 -0.55 8.42 8.05 2dvzA1 LYS 19 HA -0.05 0.13 0.62 -0.75 4.32 4.27 2dvzA1 LYS 19 HB2 -0.12 -0.06 0.14 -0.04 1.87 1.78 2dvzA1 LYS 19 HB3 -0.16 0.03 -0.19 -0.04 1.79 1.42 2dvzA1 LYS 19 HG2 -0.84 -0.15 -0.03 -0.04 1.46 0.40 2dvzA1 LYS 19 HG3 -0.39 0.31 -0.17 -0.04 1.46 1.18 2dvzA1 LYS 19 HD2 -0.24 -0.01 -0.01 -0.04 1.69 1.38 2dvzA1 LYS 19 HD3 -0.35 -0.04 -0.06 -0.04 1.68 1.19 2dvzA1 LYS 19 HE2 -1.60 -0.03 -0.03 -0.04 2.99 1.29 2dvzA1 LYS 19 HE3 -0.38 0.09 -0.01 -0.04 2.99 2.65 2dvzA1 ALA 20 H -0.02 0.02 0.11 -0.55 8.40 7.97 2dvzA1 ALA 20 HA 0.04 0.25 0.46 -0.75 4.34 4.33 2dvzA1 ALA 20 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.36 2dvzA1 ILE 21 H 0.08 0.73 0.35 -0.55 8.25 8.85 2dvzA1 ILE 21 HA 0.23 0.09 0.95 -0.75 4.18 4.70 2dvzA1 ILE 21 HB 0.08 0.01 0.01 -0.04 1.89 1.95 2dvzA1 ILE 21 HG12 0.04 0.05 0.02 -0.04 1.49 1.56 2dvzA1 ILE 21 HG13 0.15 0.04 -0.20 -0.04 1.21 1.17 2dvzA1 ILE 21 HG23 0.11 -0.02 -0.17 -0.04 0.93 0.81 2dvzA1 ILE 21 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.75 2dvzA1 ARG 22 H 0.13 0.60 0.27 -0.55 8.46 8.91 2dvzA1 ARG 22 HA 0.07 0.25 0.78 -0.75 4.34 4.69 2dvzA1 ARG 22 HB2 0.08 -0.02 0.30 -0.04 1.90 2.22 2dvzA1 ARG 22 HB3 0.06 -0.06 0.04 -0.04 1.80 1.80 2dvzA1 ARG 22 HG2 0.05 -0.02 -0.00 -0.04 1.67 1.66 2dvzA1 ARG 22 HG3 0.07 0.05 0.01 -0.04 1.67 1.76 2dvzA1 ARG 22 HD2 0.04 -0.05 -0.00 -0.04 3.22 3.16 2dvzA1 ARG 22 HD3 0.07 0.03 0.05 -0.04 3.22 3.32 2dvzA1 VAL 23 H 0.06 0.80 0.23 -0.55 8.24 8.78 2dvzA1 VAL 23 HA 0.07 0.16 0.74 -0.75 4.13 4.35 2dvzA1 VAL 23 HB 0.08 -0.07 -0.09 -0.04 2.12 2.00 2dvzA1 VAL 23 HG13 0.10 -0.04 -0.31 -0.04 0.97 0.68 2dvzA1 VAL 23 HG23 0.09 0.06 -0.35 -0.04 0.95 0.70 2dvzA1 ILE 24 H 0.05 0.79 0.26 -0.55 8.25 8.80 2dvzA1 ILE 24 HA 0.04 0.17 0.88 -0.75 4.18 4.52 2dvzA1 ILE 24 HB 0.03 0.03 0.20 -0.04 1.89 2.11 2dvzA1 ILE 24 HG12 0.04 -0.03 -0.07 -0.04 1.49 1.38 2dvzA1 ILE 24 HG13 0.05 0.04 -0.10 -0.04 1.21 1.15 2dvzA1 ILE 24 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.69 2dvzA1 ILE 24 HD13 0.04 0.00 -0.12 -0.04 0.88 0.77 2dvzA1 VAL 25 H 0.05 0.86 0.41 -0.55 8.24 9.01 2dvzA1 VAL 25 HA 0.10 0.14 0.87 -0.75 4.13 4.49 2dvzA1 VAL 25 HB 0.08 0.07 0.11 -0.04 2.12 2.34 2dvzA1 VAL 25 HG13 0.15 -0.06 -0.13 -0.04 0.97 0.89 2dvzA1 VAL 25 HG23 0.09 0.03 -0.16 -0.04 0.95 0.87 2dvzA1 PRO 26 HA -0.11 0.26 0.38 -0.51 4.44 4.46 2dvzA1 PRO 26 HB2 -0.33 -0.05 0.30 -0.04 2.28 2.16 2dvzA1 PRO 26 HB3 -0.12 0.06 0.03 -0.04 2.02 1.95 2dvzA1 PRO 26 HG2 0.08 -0.13 0.02 -0.04 2.03 1.96 2dvzA1 PRO 26 HG3 0.01 0.18 0.12 -0.04 2.03 2.30 2dvzA1 PRO 26 HD2 0.17 0.01 0.24 -0.04 3.68 4.05 2dvzA1 PRO 26 HD3 0.03 0.29 0.21 -0.04 3.65 4.15 2dvzA1 PHE 27 H 0.12 0.31 -0.76 -0.55 8.34 7.46 2dvzA1 PHE 27 HA 0.06 0.12 0.86 -0.75 4.62 4.91 2dvzA1 PHE 27 HB2 0.07 -0.10 -0.06 -0.04 3.15 3.03 2dvzA1 PHE 27 HB3 0.07 -0.07 0.14 -0.04 3.06 3.16 2dvzA1 PHE 27 HD2 0.10 0.05 0.03 -0.04 7.28 7.41 2dvzA1 PHE 27 HE2 0.10 0.03 -0.05 -0.04 7.38 7.42 2dvzA1 PHE 27 HZ 0.09 0.05 -0.15 -0.04 7.32 7.28 2dvzA1 ALA 28 H 0.25 0.28 0.20 -0.55 8.40 8.58 2dvzA1 ALA 28 HA 0.09 0.12 0.40 -0.75 4.34 4.19 2dvzA1 ALA 28 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.45 2dvzA1 PRO 29 HA 0.04 -0.00 0.54 -0.51 4.44 4.52 2dvzA1 PRO 29 HB2 0.03 0.05 0.02 -0.04 2.28 2.33 2dvzA1 PRO 29 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 2dvzA1 PRO 29 HG2 0.03 0.09 0.09 -0.04 2.03 2.20 2dvzA1 PRO 29 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 2dvzA1 PRO 29 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 2dvzA1 PRO 29 HD3 0.06 0.13 0.21 -0.04 3.65 4.01 2dvzA1 GLY 30 H 0.02 0.13 0.17 -0.55 8.43 8.20 2dvzA1 GLY 30 HA2 -0.01 0.10 0.28 -0.51 4.01 3.87 2dvzA1 GLY 30 HA3 -0.00 0.16 0.21 -0.51 4.01 3.87 2dvzA1 GLY 31 H 0.02 0.17 -0.21 -0.55 8.43 7.86 2dvzA1 GLY 31 HA2 -0.04 0.25 0.74 -0.51 4.01 4.45 2dvzA1 GLY 31 HA3 -0.04 -0.11 0.35 -0.51 4.01 3.70 2dvzA1 SER 32 H -0.09 0.12 0.12 -0.55 8.46 8.06 2dvzA1 SER 32 HA -0.15 0.21 0.34 -0.75 4.49 4.13 2dvzA1 SER 32 HB2 -0.12 -0.05 0.05 -0.04 3.95 3.79 2dvzA1 SER 32 HB3 -0.28 0.13 -0.05 -0.04 3.93 3.69 2dvzA1 THR 33 H -0.13 0.01 -0.07 -0.55 8.28 7.54 2dvzA1 THR 33 HA -0.30 0.14 0.46 -0.75 4.39 3.93 2dvzA1 THR 33 HB 0.21 -0.05 -0.01 -0.04 4.32 4.43 2dvzA1 THR 33 HG23 0.33 0.05 -0.04 -0.04 1.22 1.52 2dvzA1 ASP 34 H 0.03 0.01 -0.24 -0.55 8.40 7.65 2dvzA1 ASP 34 HA 0.05 0.11 0.41 -0.75 4.63 4.44 2dvzA1 ASP 34 HB2 0.06 0.12 0.06 -0.04 2.71 2.91 2dvzA1 ASP 34 HB3 0.01 0.00 0.12 -0.04 2.70 2.79 2dvzA1 ILE 35 H -0.06 0.43 -0.23 -0.55 8.25 7.84 2dvzA1 ILE 35 HA -0.03 0.05 0.38 -0.75 4.18 3.82 2dvzA1 ILE 35 HB -0.10 -0.05 0.05 -0.04 1.89 1.74 2dvzA1 ILE 35 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.37 2dvzA1 ILE 35 HG13 -0.04 -0.07 -0.07 -0.04 1.21 0.98 2dvzA1 ILE 35 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.62 2dvzA1 ILE 35 HD13 -0.06 0.00 -0.34 -0.04 0.88 0.44 2dvzA1 ILE 36 H -0.15 0.63 -0.06 -0.55 8.25 8.12 2dvzA1 ILE 36 HA -0.05 0.08 0.44 -0.75 4.18 3.90 2dvzA1 ILE 36 HB -0.21 0.05 0.10 -0.04 1.89 1.79 2dvzA1 ILE 36 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.36 2dvzA1 ILE 36 HG13 -0.14 -0.03 -0.05 -0.04 1.21 0.94 2dvzA1 ILE 36 HG23 0.18 -0.00 -0.20 -0.04 0.93 0.86 2dvzA1 ILE 36 HD13 -0.32 -0.02 -0.14 -0.04 0.88 0.36 2dvzA1 ALA 37 H 0.03 0.61 -0.04 -0.55 8.40 8.46 2dvzA1 ALA 37 HA 0.24 0.00 0.39 -0.75 4.34 4.21 2dvzA1 ALA 37 HB3 0.10 -0.00 0.04 -0.04 1.41 1.51 2dvzA1 ARG 38 H 0.01 0.49 -0.28 -0.55 8.46 8.13 2dvzA1 ARG 38 HA 0.02 0.02 0.24 -0.75 4.34 3.87 2dvzA1 ARG 38 HB2 -0.01 0.09 0.11 -0.04 1.90 2.05 2dvzA1 ARG 38 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 2dvzA1 ARG 38 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.59 2dvzA1 ARG 38 HG3 0.02 0.30 0.13 -0.04 1.67 2.08 2dvzA1 ARG 38 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 2dvzA1 ARG 38 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 2dvzA1 LEU 39 H -0.03 0.38 -0.16 -0.55 8.37 8.02 2dvzA1 LEU 39 HA -0.04 0.01 0.36 -0.75 4.35 3.92 2dvzA1 LEU 39 HB2 -0.04 0.01 0.10 -0.04 1.64 1.66 2dvzA1 LEU 39 HB3 -0.06 0.03 0.17 -0.04 1.64 1.75 2dvzA1 LEU 39 HG -0.08 0.02 -0.29 -0.04 1.64 1.25 2dvzA1 LEU 39 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 2dvzA1 LEU 39 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 2dvzA1 VAL 40 H -0.12 0.65 -0.07 -0.55 8.24 8.16 2dvzA1 VAL 40 HA -0.21 0.06 0.47 -0.75 4.13 3.70 2dvzA1 VAL 40 HB -0.77 0.02 0.05 -0.04 2.12 1.37 2dvzA1 VAL 40 HG13 -0.92 -0.01 -0.09 -0.04 0.97 -0.09 2dvzA1 VAL 40 HG23 -0.31 0.00 -0.04 -0.04 0.95 0.57 2dvzA1 THR 41 H -0.06 0.55 -0.00 -0.55 8.28 8.22 2dvzA1 THR 41 HA -0.02 0.06 0.40 -0.75 4.39 4.07 2dvzA1 THR 41 HB 0.05 0.04 -0.02 -0.04 4.32 4.35 2dvzA1 THR 41 HG23 0.16 -0.02 -0.03 -0.04 1.22 1.29 2dvzA1 GLN 42 H -0.03 0.41 -0.20 -0.55 8.47 8.11 2dvzA1 GLN 42 HA -0.01 -0.03 0.51 -0.75 4.36 4.08 2dvzA1 GLN 42 HB2 -0.03 0.21 0.15 -0.04 2.15 2.44 2dvzA1 GLN 42 HB3 -0.02 -0.10 -0.08 -0.04 2.02 1.77 2dvzA1 GLN 42 HG2 -0.01 0.08 0.14 -0.04 2.40 2.57 2dvzA1 GLN 42 HG3 -0.01 -0.11 0.01 -0.04 2.39 2.23 2dvzA1 GLN 42 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.90 2dvzA1 GLN 42 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 2dvzA1 ARG 43 H -0.06 0.32 -0.29 -0.55 8.46 7.88 2dvzA1 ARG 43 HA -0.03 0.01 0.48 -0.75 4.34 4.04 2dvzA1 ARG 43 HB2 -0.05 -0.04 0.11 -0.04 1.90 1.88 2dvzA1 ARG 43 HB3 -0.08 0.15 0.21 -0.04 1.80 2.05 2dvzA1 ARG 43 HG2 -0.05 0.03 0.18 -0.04 1.67 1.79 2dvzA1 ARG 43 HG3 -0.04 -0.01 0.17 -0.04 1.67 1.75 2dvzA1 ARG 43 HD2 -0.03 0.01 0.11 -0.04 3.22 3.27 2dvzA1 ARG 43 HD3 -0.03 -0.06 0.06 -0.04 3.22 3.15 2dvzA1 SER 45 HA 0.00 -0.02 0.40 -0.75 4.49 4.11 2dvzA1 SER 45 HB2 0.01 0.03 0.19 -0.04 3.95 4.13 2dvzA1 SER 45 HB3 -0.00 0.13 0.13 -0.04 3.93 4.14 2dvzA1 GLN 46 H -0.01 0.41 -0.60 -0.55 8.47 7.73 2dvzA1 GLN 46 HA -0.01 -0.03 0.44 -0.75 4.36 4.01 2dvzA1 GLN 46 HB2 -0.01 -0.02 0.12 -0.04 2.15 2.20 2dvzA1 GLN 46 HB3 -0.02 0.23 0.18 -0.04 2.02 2.38 2dvzA1 GLN 46 HG2 -0.01 0.02 -0.20 -0.04 2.40 2.17 2dvzA1 GLN 46 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.32 2dvzA1 GLN 46 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 2dvzA1 GLN 46 HE22 -0.01 0.07 0.03 -0.04 7.69 7.74 2dvzA1 GLU 47 H -0.01 0.40 0.18 -0.55 8.60 8.62 2dvzA1 GLU 47 HA -0.01 0.03 0.48 -0.75 4.29 4.04 2dvzA1 GLU 47 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 2dvzA1 GLU 47 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 2dvzA1 GLU 47 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 2dvzA1 GLU 47 HG3 0.01 0.04 -0.24 -0.04 2.34 2.10 2dvzA1 LEU 48 H -0.00 0.14 -0.18 -0.55 8.37 7.79 2dvzA1 LEU 48 HA -0.00 0.07 0.43 -0.75 4.35 4.09 2dvzA1 LEU 48 HB2 -0.01 0.10 0.13 -0.04 1.64 1.83 2dvzA1 LEU 48 HB3 -0.04 0.02 0.07 -0.04 1.64 1.65 2dvzA1 LEU 48 HG 0.02 -0.08 -0.04 -0.04 1.64 1.50 2dvzA1 LEU 48 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 2dvzA1 LEU 48 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 2dvzA1 GLY 49 H -0.01 0.39 -0.31 -0.55 8.43 7.96 2dvzA1 GLY 49 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 2dvzA1 GLY 49 HA3 -0.01 0.03 0.43 -0.51 4.01 3.95 2dvzA1 GLN 50 H -0.02 0.21 -0.25 -0.55 8.47 7.86 2dvzA1 GLN 50 HA -0.01 0.09 0.49 -0.75 4.36 4.18 2dvzA1 GLN 50 HB2 -0.03 -0.04 -0.12 -0.04 2.15 1.92 2dvzA1 GLN 50 HB3 0.00 0.01 -0.28 -0.04 2.02 1.71 2dvzA1 GLN 50 HG2 -0.04 0.16 -0.50 -0.04 2.40 1.98 2dvzA1 GLN 50 HG3 -0.03 -0.12 -0.45 -0.04 2.39 1.75 2dvzA1 GLN 50 HE21 -0.02 -0.11 -0.08 -0.04 6.97 6.72 2dvzA1 GLN 50 HE22 -0.02 0.18 -0.10 -0.04 7.69 7.71 2dvzA1 PRO 51 HA 0.01 0.17 0.48 -0.51 4.44 4.59 2dvzA1 PRO 51 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 2dvzA1 PRO 51 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2dvzA1 PRO 51 HG2 0.01 -0.07 0.05 -0.04 2.03 1.99 2dvzA1 PRO 51 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 2dvzA1 PRO 51 HD2 -0.00 0.11 0.07 -0.04 3.68 3.81 2dvzA1 PRO 51 HD3 -0.00 0.12 0.00 -0.04 3.65 3.73 2dvzA1 VAL 53 HA 0.03 -0.15 0.31 -0.75 4.13 3.58 2dvzA1 VAL 53 HB 0.04 -0.01 0.00 -0.04 2.12 2.11 2dvzA1 VAL 53 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.83 2dvzA1 VAL 53 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.67 2dvzA1 VAL 54 H 0.04 0.05 0.12 -0.55 8.24 7.90 2dvzA1 VAL 54 HA 0.05 0.29 0.69 -0.75 4.13 4.40 2dvzA1 VAL 54 HB 0.04 -0.04 0.12 -0.04 2.12 2.19 2dvzA1 VAL 54 HG13 0.05 -0.04 -0.17 -0.04 0.97 0.77 2dvzA1 VAL 54 HG23 0.05 0.00 -0.09 -0.04 0.95 0.88 2dvzA1 GLU 55 H 0.05 0.76 0.44 -0.55 8.60 9.31 2dvzA1 GLU 55 HA 0.03 0.12 0.84 -0.75 4.29 4.53 2dvzA1 GLU 55 HB2 0.04 0.04 0.05 -0.04 2.09 2.18 2dvzA1 GLU 55 HB3 0.03 -0.03 -0.11 -0.04 1.99 1.84 2dvzA1 GLU 55 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 2dvzA1 GLU 55 HG3 0.04 0.09 -0.23 -0.04 2.34 2.19 2dvzA1 ASN 56 H 0.03 0.19 0.12 -0.55 8.53 8.33 2dvzA1 ASN 56 HA 0.05 0.21 0.99 -0.75 4.76 5.26 2dvzA1 ASN 56 HB2 0.04 -0.01 0.19 -0.04 2.88 3.06 2dvzA1 ASN 56 HB3 0.06 0.01 0.06 -0.04 2.79 2.88 2dvzA1 ASN 56 HD21 0.06 -0.14 -0.08 -0.04 7.03 6.83 2dvzA1 ASN 56 HD22 0.09 0.43 -0.03 -0.04 7.74 8.19 2dvzA1 LYS 57 H 0.02 0.76 0.20 -0.55 8.42 8.85 2dvzA1 LYS 57 HA 0.01 0.17 0.78 -0.75 4.32 4.53 2dvzA1 LYS 57 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.82 2dvzA1 LYS 57 HB3 -0.00 0.01 -0.00 -0.04 1.79 1.76 2dvzA1 LYS 57 HG2 0.02 -0.04 -0.52 -0.04 1.46 0.88 2dvzA1 LYS 57 HG3 0.01 0.03 -0.12 -0.04 1.46 1.34 2dvzA1 LYS 57 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 2dvzA1 LYS 57 HD3 0.02 0.07 -0.01 -0.04 1.68 1.72 2dvzA1 LYS 57 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 2dvzA1 LYS 57 HE3 0.02 -0.02 -0.19 -0.04 2.99 2.75 2dvzA1 GLY 58 H 0.02 0.12 -0.21 -0.55 8.43 7.82 2dvzA1 GLY 58 HA2 -0.11 0.25 0.24 -0.51 4.01 3.88 2dvzA1 GLY 58 HA3 0.03 -0.05 0.23 -0.51 4.01 3.72 2dvzA1 GLY 59 H -0.02 0.10 0.19 -0.55 8.43 8.16 2dvzA1 GLY 59 HA2 0.02 -0.04 0.47 -0.51 4.01 3.95 2dvzA1 GLY 59 HA3 0.00 0.33 0.87 -0.51 4.01 4.70 2dvzA1 ALA 60 H 0.03 0.20 0.18 -0.55 8.40 8.25 2dvzA1 ALA 60 HA 0.04 0.05 0.37 -0.75 4.34 4.05 2dvzA1 ALA 60 HB3 0.03 0.07 0.04 -0.04 1.41 1.51 2dvzA1 GLY 61 H 0.10 0.12 0.02 -0.55 8.43 8.12 2dvzA1 GLY 61 HA2 0.28 0.08 0.28 -0.51 4.01 4.14 2dvzA1 GLY 61 HA3 0.15 0.02 0.24 -0.51 4.01 3.91 2dvzA1 GLY 62 H -0.22 0.09 -0.30 -0.55 8.43 7.46 2dvzA1 GLY 62 HA2 -0.59 0.34 0.48 -0.51 4.01 3.72 2dvzA1 GLY 62 HA3 -0.38 0.08 0.75 -0.51 4.01 3.95 2dvzA1 ALA 63 H 0.02 0.44 -0.31 -0.55 8.40 8.00 2dvzA1 ALA 63 HA 0.26 0.07 0.38 -0.75 4.34 4.30 2dvzA1 ALA 63 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 2dvzA1 ILE 64 H -0.01 0.32 -0.18 -0.55 8.25 7.84 2dvzA1 ILE 64 HA 0.03 0.07 0.30 -0.75 4.18 3.83 2dvzA1 ILE 64 HB -0.02 0.08 -0.13 -0.04 1.89 1.78 2dvzA1 ILE 64 HG12 0.01 -0.11 -0.24 -0.04 1.49 1.10 2dvzA1 ILE 64 HG13 0.01 0.02 -0.06 -0.04 1.21 1.14 2dvzA1 ILE 64 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 2dvzA1 ILE 64 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.76 2dvzA1 GLY 65 H -0.07 0.16 -0.18 -0.55 8.43 7.80 2dvzA1 GLY 65 HA2 -0.02 0.04 0.35 -0.51 4.01 3.88 2dvzA1 GLY 65 HA3 -0.06 0.06 0.29 -0.51 4.01 3.79 2dvzA1 ALA 66 H -0.10 0.57 -0.08 -0.55 8.40 8.25 2dvzA1 ALA 66 HA -0.16 0.04 0.43 -0.75 4.34 3.89 2dvzA1 ALA 66 HB3 -0.49 0.00 0.01 -0.04 1.41 0.89 2dvzA1 SER 67 H -0.00 0.39 -0.39 -0.55 8.46 7.91 2dvzA1 SER 67 HA 0.12 0.08 0.29 -0.75 4.49 4.22 2dvzA1 SER 67 HB2 0.09 0.07 0.10 -0.04 3.95 4.17 2dvzA1 SER 67 HB3 0.12 -0.00 -0.02 -0.04 3.93 3.98 2dvzA1 GLU 68 H 0.02 0.36 -0.13 -0.55 8.60 8.30 2dvzA1 GLU 68 HA 0.03 0.04 0.45 -0.75 4.29 4.06 2dvzA1 GLU 68 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 2dvzA1 GLU 68 HB3 0.02 0.10 0.11 -0.04 1.99 2.18 2dvzA1 GLU 68 HG2 0.03 0.02 -0.30 -0.04 2.34 2.05 2dvzA1 GLU 68 HG3 0.03 -0.03 -0.00 -0.04 2.34 2.30 2dvzA1 ALA 69 H 0.04 0.51 -0.18 -0.55 8.40 8.22 2dvzA1 ALA 69 HA 0.08 0.03 0.40 -0.75 4.34 4.09 2dvzA1 ALA 69 HB3 0.10 0.01 -0.03 -0.04 1.41 1.45 2dvzA1 ALA 70 H 0.10 0.31 -0.50 -0.55 8.40 7.76 2dvzA1 ALA 70 HA -0.31 0.08 0.40 -0.75 4.34 3.75 2dvzA1 ALA 70 HB3 -0.13 0.02 0.09 -0.04 1.41 1.35 2dvzA1 ARG 71 H 0.01 0.25 -0.34 -0.55 8.46 7.83 2dvzA1 ARG 71 HA -0.02 0.08 0.59 -0.75 4.34 4.24 2dvzA1 ARG 71 HB2 0.02 0.07 0.10 -0.04 1.90 2.05 2dvzA1 ARG 71 HB3 0.01 -0.11 0.09 -0.04 1.80 1.76 2dvzA1 ARG 71 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2dvzA1 ARG 71 HG3 0.02 0.16 0.01 -0.04 1.67 1.82 2dvzA1 ARG 71 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 2dvzA1 ARG 71 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 2dvzA1 ALA 72 H 0.02 0.27 -0.42 -0.55 8.40 7.73 2dvzA1 ALA 72 HA 0.03 -0.06 0.37 -0.75 4.34 3.92 2dvzA1 ALA 72 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2dvzA1 GLU 73 H 0.04 0.00 0.19 -0.55 8.60 8.29 2dvzA1 GLU 73 HA 0.02 0.18 0.53 -0.75 4.29 4.26 2dvzA1 GLU 73 HB2 0.06 -0.14 0.08 -0.04 2.09 2.05 2dvzA1 GLU 73 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 2dvzA1 GLU 73 HG2 0.04 -0.02 0.15 -0.04 2.34 2.46 2dvzA1 GLU 73 HG3 0.04 -0.03 0.06 -0.04 2.34 2.37 2dvzA1 PRO 74 HA 0.01 0.11 0.50 -0.51 4.44 4.55 2dvzA1 PRO 74 HB2 -0.02 -0.04 -0.22 -0.04 2.28 1.96 2dvzA1 PRO 74 HB3 -0.02 0.21 -0.14 -0.04 2.02 2.03 2dvzA1 PRO 74 HG2 -0.00 -0.03 0.00 -0.04 2.03 1.96 2dvzA1 PRO 74 HG3 -0.01 0.10 0.06 -0.04 2.03 2.13 2dvzA1 PRO 74 HD2 0.01 -0.00 0.14 -0.04 3.68 3.78 2dvzA1 PRO 74 HD3 -0.00 0.25 0.22 -0.04 3.65 4.08 2dvzA1 ASP 75 H 0.06 0.40 -0.24 -0.55 8.40 8.06 2dvzA1 ASP 75 HA 0.02 0.27 0.89 -0.75 4.63 5.06 2dvzA1 ASP 75 HB2 0.25 0.02 0.11 -0.04 2.71 3.05 2dvzA1 ASP 75 HB3 0.12 0.01 -0.04 -0.04 2.70 2.75 2dvzA1 GLY 76 H -0.02 0.17 -0.01 -0.55 8.43 8.03 2dvzA1 GLY 76 HA2 -0.11 0.05 0.29 -0.51 4.01 3.73 2dvzA1 GLY 76 HA3 -0.39 0.15 0.66 -0.51 4.01 3.91 2dvzA1 TYR 77 H 0.15 0.01 -0.14 -0.55 8.29 7.76 2dvzA1 TYR 77 HA 0.14 0.25 0.87 -0.75 4.56 5.07 2dvzA1 TYR 77 HB2 0.08 -0.08 0.04 -0.04 3.06 3.06 2dvzA1 TYR 77 HB3 0.06 0.11 0.20 -0.04 2.98 3.32 2dvzA1 TYR 77 HD2 0.07 0.08 -0.13 -0.04 7.15 7.12 2dvzA1 TYR 77 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 2dvzA1 THR 78 H 0.11 0.06 -0.04 -0.55 8.28 7.87 2dvzA1 THR 78 HA 0.10 0.20 0.73 -0.75 4.39 4.66 2dvzA1 THR 78 HB 0.08 0.00 0.20 -0.04 4.32 4.56 2dvzA1 THR 78 HG23 0.07 0.00 -0.05 -0.04 1.22 1.20 2dvzA1 LEU 79 H 0.08 0.82 0.23 -0.55 8.37 8.95 2dvzA1 LEU 79 HA 0.07 0.22 0.98 -0.75 4.35 4.86 2dvzA1 LEU 79 HB2 0.08 -0.01 0.05 -0.04 1.64 1.72 2dvzA1 LEU 79 HB3 0.06 0.03 0.22 -0.04 1.64 1.90 2dvzA1 LEU 79 HG 0.08 -0.05 -0.33 -0.04 1.64 1.30 2dvzA1 LEU 79 HD13 0.09 -0.00 -0.08 -0.04 0.93 0.91 2dvzA1 LEU 79 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 2dvzA1 SER 80 H 0.03 0.54 0.40 -0.55 8.46 8.88 2dvzA1 SER 80 HA 0.03 0.10 0.83 -0.75 4.49 4.70 2dvzA1 SER 80 HB2 -0.05 0.01 0.12 -0.04 3.95 3.99 2dvzA1 SER 80 HB3 0.02 0.05 -0.18 -0.04 3.93 3.78 2dvzA1 ILE 81 H 0.03 0.49 0.31 -0.55 8.25 8.53 2dvzA1 ILE 81 HA -0.01 0.34 1.09 -0.75 4.18 4.85 2dvzA1 ILE 81 HB 0.15 -0.12 0.22 -0.04 1.89 2.09 2dvzA1 ILE 81 HG12 0.10 0.09 -0.16 -0.04 1.49 1.47 2dvzA1 ILE 81 HG13 0.14 -0.09 -0.05 -0.04 1.21 1.17 2dvzA1 ILE 81 HG23 0.22 0.02 0.01 -0.04 0.93 1.14 2dvzA1 ILE 81 HD13 0.13 0.03 -0.13 -0.04 0.88 0.87 2dvzA1 ALA 82 H 0.04 0.47 0.14 -0.55 8.40 8.51 2dvzA1 ALA 82 HA 0.04 0.10 0.56 -0.75 4.34 4.29 2dvzA1 ALA 82 HB3 0.22 -0.00 -0.09 -0.04 1.41 1.49 2dvzA1 THR 83 H 0.22 0.31 0.28 -0.55 8.28 8.55 2dvzA1 THR 83 HA 0.05 0.32 0.87 -0.75 4.39 4.88 2dvzA1 THR 83 HB 0.12 -0.12 0.21 -0.04 4.32 4.49 2dvzA1 THR 83 HG23 0.43 0.07 -0.15 -0.04 1.22 1.53 2dvzA1 VAL 84 H -0.39 0.16 0.24 -0.55 8.24 7.71 2dvzA1 VAL 84 HA -0.37 0.23 0.54 -0.75 4.13 3.78 2dvzA1 VAL 84 HB -0.34 -0.09 0.16 -0.04 2.12 1.81 2dvzA1 VAL 84 HG13 -0.14 0.04 0.02 -0.04 0.97 0.85 2dvzA1 VAL 84 HG23 -1.34 0.04 0.11 -0.04 0.95 -0.29 2dvzA1 SER 85 H 0.05 -0.03 -0.05 -0.55 8.46 7.88 2dvzA1 SER 85 HA 0.12 0.05 0.62 -0.75 4.49 4.52 2dvzA1 SER 85 HB2 0.44 -0.03 0.14 -0.04 3.95 4.46 2dvzA1 SER 85 HB3 0.33 0.39 0.12 -0.04 3.93 4.73 2dvzA1 THR 86 H 0.18 -0.05 -0.27 -0.55 8.28 7.60 2dvzA1 THR 86 HA 0.24 0.14 0.15 -0.75 4.39 4.16 2dvzA1 THR 86 HB -0.01 0.07 0.06 -0.04 4.32 4.40 2dvzA1 THR 86 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 2dvzA1 ALA 88 HA 0.17 -0.07 0.33 -0.75 4.34 4.02 2dvzA1 ALA 88 HB3 0.17 0.03 -0.11 -0.04 1.41 1.45 2dvzA1 VAL 89 H 0.07 0.42 0.24 -0.55 8.24 8.42 2dvzA1 VAL 89 HA -0.07 0.07 0.40 -0.75 4.13 3.77 2dvzA1 VAL 89 HB 0.06 -0.04 0.09 -0.04 2.12 2.19 2dvzA1 VAL 89 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 2dvzA1 VAL 89 HG23 0.08 0.02 -0.07 -0.04 0.95 0.94 2dvzA1 ASN 90 H 0.09 0.64 0.19 -0.55 8.53 8.90 2dvzA1 ASN 90 HA 0.03 -0.00 0.59 -0.75 4.76 4.63 2dvzA1 ASN 90 HB2 0.15 0.24 0.09 -0.04 2.88 3.33 2dvzA1 ASN 90 HB3 0.07 0.01 -0.12 -0.04 2.79 2.71 2dvzA1 ASN 90 HD21 0.10 -0.07 -0.05 -0.04 7.03 6.97 2dvzA1 ASN 90 HD22 0.14 0.13 -0.19 -0.04 7.74 7.78 2dvzA1 PRO 91 HA -0.08 0.06 0.46 -0.51 4.44 4.37 2dvzA1 PRO 91 HB2 -0.12 0.19 -0.01 -0.04 2.28 2.29 2dvzA1 PRO 91 HB3 0.14 -0.04 0.05 -0.04 2.02 2.13 2dvzA1 PRO 91 HG2 0.23 0.07 0.18 -0.04 2.03 2.47 2dvzA1 PRO 91 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 2dvzA1 PRO 91 HD2 0.08 0.06 -0.53 -0.04 3.68 3.25 2dvzA1 PRO 91 HD3 0.09 0.11 -0.08 -0.04 3.65 3.74 2dvzA1 ALA 92 H -0.13 0.35 -0.34 -0.55 8.40 7.73 2dvzA1 ALA 92 HA -0.17 0.03 0.46 -0.75 4.34 3.91 2dvzA1 ALA 92 HB3 -0.22 0.01 -0.03 -0.04 1.41 1.13 2dvzA1 CYS 93 H -0.07 0.51 -0.06 -0.55 8.50 8.34 2dvzA1 CYS 93 HA -0.06 0.03 0.53 -0.75 4.58 4.32 2dvzA1 CYS 93 HB2 -0.03 0.09 0.11 -0.04 2.97 3.09 2dvzA1 CYS 93 HB3 -0.01 0.04 0.17 -0.04 2.97 3.13 2dvzA1 ARG 94 H -0.05 0.53 -0.25 -0.55 8.46 8.14 2dvzA1 ARG 94 HA -0.03 0.14 0.87 -0.75 4.34 4.57 2dvzA1 ARG 94 HB2 -0.03 0.16 0.14 -0.04 1.90 2.12 2dvzA1 ARG 94 HB3 -0.03 -0.18 0.09 -0.04 1.80 1.65 2dvzA1 ARG 94 HG2 -0.00 -0.01 -0.06 -0.04 1.67 1.56 2dvzA1 ARG 94 HG3 0.00 -0.00 -0.36 -0.04 1.67 1.27 2dvzA1 ARG 94 HD2 0.02 -0.09 -0.06 -0.04 3.22 3.06 2dvzA1 ARG 94 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 2dvzA1 PRO 95 HA -0.04 0.22 0.32 -0.51 4.44 4.43 2dvzA1 PRO 95 HB2 -0.03 -0.05 0.04 -0.04 2.28 2.20 2dvzA1 PRO 95 HB3 -0.05 0.11 0.12 -0.04 2.02 2.16 2dvzA1 PRO 95 HG2 -0.03 -0.07 0.00 -0.04 2.03 1.89 2dvzA1 PRO 95 HG3 -0.05 0.11 0.02 -0.04 2.03 2.07 2dvzA1 PRO 95 HD2 -0.03 0.04 -0.01 -0.04 3.68 3.64 2dvzA1 PRO 95 HD3 -0.05 0.31 -0.52 -0.04 3.65 3.35 2dvzA1 LYS 96 H -0.03 -0.04 -0.31 -0.55 8.42 7.50 2dvzA1 LYS 96 HA -0.02 0.24 0.88 -0.75 4.32 4.67 2dvzA1 LYS 96 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.76 2dvzA1 LYS 96 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 2dvzA1 LYS 96 HG2 -0.02 -0.00 -0.08 -0.04 1.46 1.32 2dvzA1 LYS 96 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.35 2dvzA1 LYS 96 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2dvzA1 LYS 96 HD3 -0.01 0.20 -0.33 -0.04 1.68 1.49 2dvzA1 LYS 96 HE2 -0.02 0.00 -0.10 -0.04 2.99 2.84 2dvzA1 LYS 96 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2dvzA1 ASP 97 H -0.02 0.02 -0.05 -0.55 8.40 7.80 2dvzA1 ASP 97 HA -0.01 0.29 0.98 -0.75 4.63 5.13 2dvzA1 ASP 97 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.77 2dvzA1 ASP 97 HB3 -0.01 -0.01 -0.15 -0.04 2.70 2.48 2dvzA1 LEU 98 H -0.05 0.30 0.04 -0.55 8.37 8.11 2dvzA1 LEU 98 HA -0.05 0.05 0.69 -0.75 4.35 4.29 2dvzA1 LEU 98 HB2 -0.11 0.18 0.17 -0.04 1.64 1.84 2dvzA1 LEU 98 HB3 -0.19 0.05 0.12 -0.04 1.64 1.58 2dvzA1 LEU 98 HG -0.51 -0.08 -0.05 -0.04 1.64 0.97 2dvzA1 LEU 98 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2dvzA1 LEU 98 HD23 -0.58 0.04 -0.16 -0.04 0.89 0.14 2dvzA1 PRO 99 HA 0.02 0.12 0.40 -0.51 4.44 4.48 2dvzA1 PRO 99 HB2 0.13 -0.00 0.04 -0.04 2.28 2.41 2dvzA1 PRO 99 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 2dvzA1 PRO 99 HG2 0.09 -0.03 0.04 -0.04 2.03 2.09 2dvzA1 PRO 99 HG3 0.04 0.09 0.07 -0.04 2.03 2.18 2dvzA1 PRO 99 HD2 0.11 0.06 0.12 -0.04 3.68 3.93 2dvzA1 PRO 99 HD3 0.02 0.16 0.33 -0.04 3.65 4.12 2dvzA1 TYR 100 H -0.20 0.25 -0.51 -0.55 8.29 7.28 2dvzA1 TYR 100 HA 0.00 0.12 0.48 -0.75 4.56 4.41 2dvzA1 TYR 100 HB2 0.06 0.03 -0.06 -0.04 3.06 3.04 2dvzA1 TYR 100 HB3 0.07 0.08 -0.23 -0.04 2.98 2.86 2dvzA1 TYR 100 HD2 0.19 -0.04 -0.48 -0.04 7.15 6.77 2dvzA1 TYR 100 HE2 0.12 0.06 -0.07 -0.04 6.85 6.92 2dvzA1 ASP 101 H 0.11 0.21 0.04 -0.55 8.40 8.20 2dvzA1 ASP 101 HA 0.04 0.25 0.74 -0.75 4.63 4.91 2dvzA1 ASP 101 HB2 0.01 0.12 0.03 -0.04 2.71 2.84 2dvzA1 ASP 101 HB3 0.02 -0.06 0.14 -0.04 2.70 2.76 2dvzA1 PRO 102 HA 0.62 0.09 0.27 -0.51 4.44 4.91 2dvzA1 PRO 102 HB2 0.23 -0.01 -0.14 -0.04 2.28 2.32 2dvzA1 PRO 102 HB3 0.41 0.24 0.02 -0.04 2.02 2.65 2dvzA1 PRO 102 HG2 0.13 -0.07 0.06 -0.04 2.03 2.11 2dvzA1 PRO 102 HG3 0.39 0.14 0.11 -0.04 2.03 2.63 2dvzA1 PRO 102 HD2 0.14 0.08 0.22 -0.04 3.68 4.08 2dvzA1 PRO 102 HD3 0.09 0.25 0.05 -0.04 3.65 3.99 2dvzA1 ILE 103 H 0.03 0.03 -0.32 -0.55 8.25 7.45 2dvzA1 ILE 103 HA 0.02 0.19 0.58 -0.75 4.18 4.21 2dvzA1 ILE 103 HB -0.16 -0.03 0.06 -0.04 1.89 1.73 2dvzA1 ILE 103 HG12 -0.10 0.02 -0.12 -0.04 1.49 1.26 2dvzA1 ILE 103 HG13 -0.13 -0.05 -0.17 -0.04 1.21 0.81 2dvzA1 ILE 103 HG23 -0.08 0.01 -0.08 -0.04 0.93 0.73 2dvzA1 ILE 103 HD13 -0.45 0.01 -0.04 -0.04 0.88 0.36 2dvzA1 LYS 104 H -0.01 -0.00 -0.05 -0.55 8.42 7.81 2dvzA1 LYS 104 HA -0.03 0.13 0.47 -0.75 4.32 4.14 2dvzA1 LYS 104 HB2 -0.02 0.01 0.04 -0.04 1.87 1.85 2dvzA1 LYS 104 HB3 -0.03 0.03 0.09 -0.04 1.79 1.83 2dvzA1 LYS 104 HG2 -0.04 -0.08 0.04 -0.04 1.46 1.34 2dvzA1 LYS 104 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 2dvzA1 LYS 104 HD2 -0.04 0.06 -0.04 -0.04 1.69 1.63 2dvzA1 LYS 104 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 2dvzA1 LYS 104 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2dvzA1 LYS 104 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2dvzA1 ASP 105 H -0.03 0.37 -0.24 -0.55 8.40 7.95 2dvzA1 ASP 105 HA -0.20 0.21 0.94 -0.75 4.63 4.83 2dvzA1 ASP 105 HB2 -0.40 0.10 0.03 -0.04 2.71 2.39 2dvzA1 ASP 105 HB3 -0.53 0.07 0.19 -0.04 2.70 2.39 2dvzA1 PHE 106 H 0.00 0.25 -0.31 -0.55 8.34 7.73 2dvzA1 PHE 106 HA -0.02 0.18 0.94 -0.75 4.62 4.97 2dvzA1 PHE 106 HB2 -0.03 0.12 -0.01 -0.04 3.15 3.19 2dvzA1 PHE 106 HB3 -0.03 -0.04 -0.15 -0.04 3.06 2.80 2dvzA1 PHE 106 HD2 0.01 0.13 -0.19 -0.04 7.28 7.19 2dvzA1 PHE 106 HE2 -0.11 -0.03 -0.34 -0.04 7.38 6.85 2dvzA1 PHE 106 HZ -0.26 0.26 -0.06 -0.04 7.32 7.23 2dvzA1 GLN 107 H 0.09 0.71 -0.10 -0.55 8.47 8.63 2dvzA1 GLN 107 HA 0.02 0.14 0.79 -0.75 4.36 4.56 2dvzA1 GLN 107 HB2 -0.00 -0.13 0.08 -0.04 2.15 2.06 2dvzA1 GLN 107 HB3 0.02 0.09 -0.02 -0.04 2.02 2.07 2dvzA1 GLN 107 HG2 -0.02 0.05 -0.00 -0.04 2.40 2.39 2dvzA1 GLN 107 HG3 0.01 -0.01 -0.27 -0.04 2.39 2.08 2dvzA1 GLN 107 HE21 -0.00 -0.17 0.02 -0.04 6.97 6.78 2dvzA1 GLN 107 HE22 0.01 0.59 0.03 -0.04 7.69 8.28 2dvzA1 PRO 108 HA 0.06 0.08 0.69 -0.51 4.44 4.76 2dvzA1 PRO 108 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 2dvzA1 PRO 108 HB3 -0.07 -0.07 -0.04 -0.04 2.02 1.80 2dvzA1 PRO 108 HG2 -0.10 -0.03 0.04 -0.04 2.03 1.90 2dvzA1 PRO 108 HG3 -0.15 0.08 -0.04 -0.04 2.03 1.88 2dvzA1 PRO 108 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 2dvzA1 PRO 108 HD3 0.00 0.45 0.15 -0.04 3.65 4.21 2dvzA1 VAL 109 H 0.11 0.55 0.34 -0.55 8.24 8.69 2dvzA1 VAL 109 HA 0.03 0.16 0.89 -0.75 4.13 4.45 2dvzA1 VAL 109 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 2dvzA1 VAL 109 HG13 0.03 0.02 -0.16 -0.04 0.97 0.82 2dvzA1 VAL 109 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 2dvzA1 THR 110 H -0.07 0.24 0.25 -0.55 8.28 8.15 2dvzA1 THR 110 HA -0.15 0.08 0.29 -0.75 4.39 3.85 2dvzA1 THR 110 HB -0.02 0.19 -0.30 -0.04 4.32 4.15 2dvzA1 THR 110 HG23 0.07 -0.03 -0.24 -0.04 1.22 0.98 2dvzA1 ASN 111 H -0.58 0.17 0.03 -0.55 8.53 7.60 2dvzA1 ASN 111 HA -1.22 0.08 0.77 -0.75 4.76 3.64 2dvzA1 ASN 111 HB2 -1.13 0.02 0.02 -0.04 2.88 1.75 2dvzA1 ASN 111 HB3 -0.39 -0.08 0.11 -0.04 2.79 2.39 2dvzA1 ASN 111 HD21 0.00 0.07 -0.17 -0.04 7.03 6.89 2dvzA1 ASN 111 HD22 -0.28 -0.00 -0.10 -0.04 7.74 7.32 2dvzA1 PHE 112 H -0.29 0.33 0.47 -0.55 8.34 8.30 2dvzA1 PHE 112 HA -0.07 0.07 0.59 -0.75 4.62 4.46 2dvzA1 PHE 112 HB2 0.06 0.14 0.15 -0.04 3.15 3.45 2dvzA1 PHE 112 HB3 0.02 0.00 -0.07 -0.04 3.06 2.98 2dvzA1 PHE 112 HD2 -0.01 -0.05 -0.16 -0.04 7.28 7.02 2dvzA1 PHE 112 HE2 0.00 0.02 -0.10 -0.04 7.38 7.27 2dvzA1 PHE 112 HZ 0.01 0.07 -0.12 -0.04 7.32 7.24 2dvzA1 ALA 113 H 0.22 0.38 0.22 -0.55 8.40 8.67 2dvzA1 ALA 113 HA 0.16 0.20 0.84 -0.75 4.34 4.79 2dvzA1 ALA 113 HB3 0.20 0.01 -0.21 -0.04 1.41 1.37 2dvzA1 ASN 114 H 0.23 0.60 0.24 -0.55 8.53 9.05 2dvzA1 ASN 114 HA 0.37 0.18 1.07 -0.75 4.76 5.62 2dvzA1 ASN 114 HB2 0.27 0.05 0.15 -0.04 2.88 3.31 2dvzA1 ASN 114 HB3 0.28 0.06 0.06 -0.04 2.79 3.15 2dvzA1 ASN 114 HD21 0.07 -0.05 -0.06 -0.04 7.03 6.95 2dvzA1 ASN 114 HD22 0.10 0.12 -0.05 -0.04 7.74 7.88 2dvzA1 THR 115 H 0.36 0.72 0.20 -0.55 8.28 9.01 2dvzA1 THR 115 HA 0.05 0.24 1.04 -0.75 4.39 4.97 2dvzA1 THR 115 HB 0.29 -0.15 -0.18 -0.04 4.32 4.24 2dvzA1 THR 115 HG23 0.14 0.05 -0.12 -0.04 1.22 1.24 2dvzA1 ALA 116 H -0.41 0.62 0.38 -0.55 8.40 8.43 2dvzA1 ALA 116 HA 0.29 0.29 0.80 -0.75 4.34 4.97 2dvzA1 ALA 116 HB3 -0.48 0.00 0.14 -0.04 1.41 1.03 2dvzA1 ASN 117 H 0.16 0.30 0.39 -0.55 8.53 8.83 2dvzA1 ASN 117 HA 0.06 0.04 1.09 -0.75 4.76 5.20 2dvzA1 ASN 117 HB2 0.13 0.09 0.19 -0.04 2.88 3.25 2dvzA1 ASN 117 HB3 0.14 0.08 0.16 -0.04 2.79 3.13 2dvzA1 ASN 117 HD21 -0.01 -0.17 -0.09 -0.04 7.03 6.72 2dvzA1 ASN 117 HD22 0.04 0.17 -0.02 -0.04 7.74 7.88 2dvzA1 VAL 118 H 0.09 0.70 0.33 -0.55 8.24 8.82 2dvzA1 VAL 118 HA 0.06 0.30 0.97 -0.75 4.13 4.71 2dvzA1 VAL 118 HB -0.04 -0.04 -0.31 -0.04 2.12 1.68 2dvzA1 VAL 118 HG13 -0.05 -0.04 -0.29 -0.04 0.97 0.54 2dvzA1 VAL 118 HG23 -0.10 0.05 -0.17 -0.04 0.95 0.68 2dvzA1 VAL 119 H -0.04 0.64 0.25 -0.55 8.24 8.55 2dvzA1 VAL 119 HA -0.43 0.19 1.04 -0.75 4.13 4.17 2dvzA1 VAL 119 HB -0.23 -0.05 0.08 -0.04 2.12 1.87 2dvzA1 VAL 119 HG13 0.08 0.01 0.04 -0.04 0.97 1.06 2dvzA1 VAL 119 HG23 -1.04 0.00 -0.07 -0.04 0.95 -0.19 2dvzA1 ALA 120 H -0.34 0.54 0.28 -0.55 8.40 8.33 2dvzA1 ALA 120 HA -0.34 0.30 1.09 -0.75 4.34 4.64 2dvzA1 ALA 120 HB3 -0.17 -0.04 -0.20 -0.04 1.41 0.96 2dvzA1 VAL 121 H -0.28 0.73 0.34 -0.55 8.24 8.49 2dvzA1 VAL 121 HA -0.23 0.23 1.15 -0.75 4.13 4.52 2dvzA1 VAL 121 HB -0.26 0.07 0.17 -0.04 2.12 2.06 2dvzA1 VAL 121 HG13 -0.95 -0.04 -0.20 -0.04 0.97 -0.25 2dvzA1 VAL 121 HG23 -0.29 0.02 -0.08 -0.04 0.95 0.57 2dvzA1 ASN 122 H -0.01 0.72 0.36 -0.55 8.53 9.06 2dvzA1 ASN 122 HA -0.01 0.23 0.79 -0.75 4.76 5.02 2dvzA1 ASN 122 HB2 0.04 0.22 0.31 -0.04 2.88 3.41 2dvzA1 ASN 122 HB3 0.10 -0.13 0.24 -0.04 2.79 2.97 2dvzA1 ASN 122 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 2dvzA1 ASN 122 HD22 0.02 0.43 0.13 -0.04 7.74 8.28 2dvzA1 PRO 123 HA 0.01 0.09 0.26 -0.51 4.44 4.29 2dvzA1 PRO 123 HB2 0.01 -0.04 0.01 -0.04 2.28 2.22 2dvzA1 PRO 123 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 2dvzA1 PRO 123 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 2dvzA1 PRO 123 HG3 -0.02 -0.03 -0.30 -0.04 2.03 1.63 2dvzA1 PRO 123 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2dvzA1 PRO 123 HD3 -0.01 0.33 0.32 -0.04 3.65 4.25 2dvzA1 LYS 124 H 0.05 0.09 -0.28 -0.55 8.42 7.73 2dvzA1 LYS 124 HA 0.04 0.10 0.55 -0.75 4.32 4.26 2dvzA1 LYS 124 HB2 0.06 0.01 0.01 -0.04 1.87 1.91 2dvzA1 LYS 124 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 2dvzA1 LYS 124 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 2dvzA1 LYS 124 HG3 0.03 -0.00 0.01 -0.04 1.46 1.45 2dvzA1 LYS 124 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2dvzA1 LYS 124 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 2dvzA1 LYS 124 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2dvzA1 LYS 124 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.91 2dvzA1 PHE 125 H 0.19 0.54 -0.31 -0.55 8.34 8.20 2dvzA1 PHE 125 HA 0.08 0.01 0.40 -0.75 4.62 4.35 2dvzA1 PHE 125 HB2 -0.00 -0.00 0.15 -0.04 3.15 3.26 2dvzA1 PHE 125 HB3 -0.04 0.04 0.06 -0.04 3.06 3.08 2dvzA1 PHE 125 HD2 -0.06 -0.05 -0.18 -0.04 7.28 6.95 2dvzA1 PHE 125 HE2 -0.66 -0.05 -0.11 -0.04 7.38 6.52 2dvzA1 PHE 125 HZ -0.29 0.04 -0.08 -0.04 7.32 6.95 2dvzA1 PRO 126 HA -0.01 0.15 0.41 -0.51 4.44 4.49 2dvzA1 PRO 126 HB2 -0.08 -0.05 0.23 -0.04 2.28 2.34 2dvzA1 PRO 126 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 2dvzA1 PRO 126 HG2 -0.31 -0.01 0.08 -0.04 2.03 1.76 2dvzA1 PRO 126 HG3 -0.15 0.02 0.10 -0.04 2.03 1.95 2dvzA1 PRO 126 HD2 -1.58 0.05 0.07 -0.04 3.68 2.19 2dvzA1 PRO 126 HD3 -0.33 0.13 0.23 -0.04 3.65 3.64 2dvzA1 ALA 127 H 0.20 0.68 -0.14 -0.55 8.40 8.59 2dvzA1 ALA 127 HA 0.10 -0.00 0.46 -0.75 4.34 4.15 2dvzA1 ALA 127 HB3 0.34 0.02 -0.30 -0.04 1.41 1.42 2dvzA1 LYS 128 H 0.07 -0.01 0.14 -0.55 8.42 8.07 2dvzA1 LYS 128 HA 0.02 0.33 0.87 -0.75 4.32 4.79 2dvzA1 LYS 128 HB2 0.01 0.05 0.09 -0.04 1.87 1.99 2dvzA1 LYS 128 HB3 0.03 0.00 -0.07 -0.04 1.79 1.71 2dvzA1 LYS 128 HG2 0.04 -0.10 0.00 -0.04 1.46 1.36 2dvzA1 LYS 128 HG3 0.03 0.01 -0.20 -0.04 1.46 1.25 2dvzA1 LYS 128 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 2dvzA1 LYS 128 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2dvzA1 LYS 128 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2dvzA1 LYS 128 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2dvzA1 ASP 129 H 0.07 -0.00 0.11 -0.55 8.40 8.03 2dvzA1 ASP 129 HA 0.04 0.33 0.75 -0.75 4.63 5.00 2dvzA1 ASP 129 HB2 0.09 -0.04 0.14 -0.04 2.71 2.86 2dvzA1 ASP 129 HB3 0.05 0.19 -0.10 -0.04 2.70 2.80 2dvzA1 PHE 130 H 0.22 0.26 0.13 -0.55 8.34 8.41 2dvzA1 PHE 130 HA 0.23 0.13 0.39 -0.75 4.62 4.62 2dvzA1 PHE 130 HB2 0.02 0.10 0.14 -0.04 3.15 3.37 2dvzA1 PHE 130 HB3 0.11 -0.01 0.08 -0.04 3.06 3.20 2dvzA1 PHE 130 HD2 0.10 0.07 -0.12 -0.04 7.28 7.29 2dvzA1 PHE 130 HE2 0.14 0.05 -0.08 -0.04 7.38 7.46 2dvzA1 PHE 130 HZ 0.21 0.04 -0.09 -0.04 7.32 7.44 2dvzA1 LYS 131 H 0.25 0.09 -0.10 -0.55 8.42 8.11 2dvzA1 LYS 131 HA 0.23 0.17 0.43 -0.75 4.32 4.39 2dvzA1 LYS 131 HB2 0.15 0.06 0.10 -0.04 1.87 2.14 2dvzA1 LYS 131 HB3 0.12 -0.09 0.06 -0.04 1.79 1.84 2dvzA1 LYS 131 HG2 0.09 -0.01 -0.21 -0.04 1.46 1.29 2dvzA1 LYS 131 HG3 0.11 0.06 0.04 -0.04 1.46 1.63 2dvzA1 LYS 131 HD2 0.08 0.04 0.01 -0.04 1.69 1.77 2dvzA1 LYS 131 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 2dvzA1 LYS 131 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 2dvzA1 LYS 131 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 2dvzA1 GLY 132 H 0.12 0.06 -0.21 -0.55 8.43 7.86 2dvzA1 GLY 132 HA2 0.08 0.08 0.48 -0.51 4.01 4.14 2dvzA1 GLY 132 HA3 0.10 -0.00 0.28 -0.51 4.01 3.88 2dvzA1 PHE 133 H 0.21 0.31 -0.25 -0.55 8.34 8.06 2dvzA1 PHE 133 HA 0.18 0.05 0.44 -0.75 4.62 4.54 2dvzA1 PHE 133 HB2 -0.15 0.06 -0.08 -0.04 3.15 2.94 2dvzA1 PHE 133 HB3 -0.34 0.14 0.19 -0.04 3.06 3.01 2dvzA1 PHE 133 HD2 -0.90 -0.02 -0.08 -0.04 7.28 6.24 2dvzA1 PHE 133 HE2 -0.64 -0.01 -0.14 -0.04 7.38 6.55 2dvzA1 PHE 133 HZ -0.61 -0.03 -0.17 -0.04 7.32 6.48 2dvzA1 LEU 134 H -0.15 0.61 -0.04 -0.55 8.37 8.24 2dvzA1 LEU 134 HA -0.34 0.03 0.41 -0.75 4.35 3.69 2dvzA1 LEU 134 HB2 -0.00 0.08 0.15 -0.04 1.64 1.83 2dvzA1 LEU 134 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 2dvzA1 LEU 134 HG -0.35 0.09 0.03 -0.04 1.64 1.37 2dvzA1 LEU 134 HD13 0.16 0.01 -0.02 -0.04 0.93 1.04 2dvzA1 LEU 134 HD23 -0.51 -0.01 -0.09 -0.04 0.89 0.24 2dvzA1 GLU 135 H 0.02 0.38 -0.14 -0.55 8.60 8.31 2dvzA1 GLU 135 HA 0.01 0.03 0.43 -0.75 4.29 4.01 2dvzA1 GLU 135 HB2 0.05 -0.00 0.21 -0.04 2.09 2.30 2dvzA1 GLU 135 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 2dvzA1 GLU 135 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 2dvzA1 GLU 135 HG3 0.04 0.07 0.09 -0.04 2.34 2.51 2dvzA1 GLU 136 H 0.05 0.60 -0.13 -0.55 8.60 8.57 2dvzA1 GLU 136 HA 0.01 -0.03 0.40 -0.75 4.29 3.92 2dvzA1 GLU 136 HB2 -0.04 0.04 0.11 -0.04 2.09 2.16 2dvzA1 GLU 136 HB3 0.14 0.13 0.13 -0.04 1.99 2.35 2dvzA1 GLU 136 HG2 -1.14 -0.03 -0.08 -0.04 2.34 1.05 2dvzA1 GLU 136 HG3 -0.30 -0.01 -0.26 -0.04 2.34 1.73 2dvzA1 LEU 137 H -0.04 0.51 -0.22 -0.55 8.37 8.08 2dvzA1 LEU 137 HA 0.12 0.02 0.40 -0.75 4.35 4.13 2dvzA1 LEU 137 HB2 -0.15 0.14 0.06 -0.04 1.64 1.65 2dvzA1 LEU 137 HB3 -0.02 -0.11 -0.04 -0.04 1.64 1.44 2dvzA1 LEU 137 HG -0.40 0.24 -0.04 -0.04 1.64 1.40 2dvzA1 LEU 137 HD13 -0.45 -0.03 -0.17 -0.04 0.93 0.24 2dvzA1 LEU 137 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.62 2dvzA1 LYS 138 H -0.01 0.54 -0.16 -0.55 8.42 8.24 2dvzA1 LYS 138 HA 0.02 0.05 0.49 -0.75 4.32 4.12 2dvzA1 LYS 138 HB2 0.00 0.11 0.19 -0.04 1.87 2.13 2dvzA1 LYS 138 HB3 0.01 -0.10 0.05 -0.04 1.79 1.71 2dvzA1 LYS 138 HG2 -0.00 0.09 0.09 -0.04 1.46 1.59 2dvzA1 LYS 138 HG3 -0.03 -0.00 -0.00 -0.04 1.46 1.38 2dvzA1 LYS 138 HD2 0.00 -0.08 -0.13 -0.04 1.69 1.44 2dvzA1 LYS 138 HD3 0.01 -0.10 0.01 -0.04 1.68 1.56 2dvzA1 LYS 138 HE2 -0.00 0.15 0.06 -0.04 2.99 3.15 2dvzA1 LYS 138 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2dvzA1 LYS 139 H 0.03 0.40 -0.19 -0.55 8.42 8.11 2dvzA1 LYS 139 HA 0.03 0.02 0.55 -0.75 4.32 4.16 2dvzA1 LYS 139 HB2 0.03 0.13 0.12 -0.04 1.87 2.11 2dvzA1 LYS 139 HB3 0.03 -0.09 0.11 -0.04 1.79 1.80 2dvzA1 LYS 139 HG2 0.02 -0.07 0.05 -0.04 1.46 1.41 2dvzA1 LYS 139 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 2dvzA1 LYS 139 HD2 0.02 0.04 -0.10 -0.04 1.69 1.60 2dvzA1 LYS 139 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2dvzA1 LYS 139 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2dvzA1 LYS 139 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.88 2dvzA1 ASN 140 H 0.08 0.30 -0.69 -0.55 8.53 7.67 2dvzA1 ASN 140 HA 0.04 0.13 0.84 -0.75 4.76 5.02 2dvzA1 ASN 140 HB2 0.26 0.06 0.12 -0.04 2.88 3.28 2dvzA1 ASN 140 HB3 0.04 -0.13 0.13 -0.04 2.79 2.79 2dvzA1 ASN 140 HD21 0.06 -0.11 -0.07 -0.04 7.03 6.87 2dvzA1 ASN 140 HD22 0.15 0.58 0.04 -0.04 7.74 8.47 2dvzA1 PRO 141 HA 0.08 0.10 0.58 -0.51 4.44 4.69 2dvzA1 PRO 141 HB2 0.04 -0.04 0.02 -0.04 2.28 2.25 2dvzA1 PRO 141 HB3 0.04 0.06 0.15 -0.04 2.02 2.23 2dvzA1 PRO 141 HG2 0.03 -0.05 0.09 -0.04 2.03 2.06 2dvzA1 PRO 141 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 2dvzA1 PRO 141 HD2 0.03 0.10 -0.11 -0.04 3.68 3.66 2dvzA1 PRO 141 HD3 0.04 0.43 -0.06 -0.04 3.65 4.02 2dvzA1 GLY 142 H 0.10 0.65 0.32 -0.55 8.43 8.96 2dvzA1 GLY 142 HA2 0.08 -0.06 0.21 -0.51 4.01 3.73 2dvzA1 GLY 142 HA3 0.05 0.06 0.38 -0.51 4.01 3.99 2dvzA1 LYS 143 H 0.08 0.46 -0.15 -0.55 8.42 8.26 2dvzA1 LYS 143 HA -0.03 0.11 0.60 -0.75 4.32 4.25 2dvzA1 LYS 143 HB2 -0.06 0.19 0.08 -0.04 1.87 2.04 2dvzA1 LYS 143 HB3 -0.21 -0.08 0.02 -0.04 1.79 1.48 2dvzA1 LYS 143 HG2 -0.05 -0.07 -0.05 -0.04 1.46 1.26 2dvzA1 LYS 143 HG3 -0.01 0.12 -0.24 -0.04 1.46 1.29 2dvzA1 LYS 143 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 2dvzA1 LYS 143 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 2dvzA1 LYS 143 HE2 -0.09 -0.02 0.00 -0.04 2.99 2.84 2dvzA1 LYS 143 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 2dvzA1 TYR 144 H 0.23 0.15 0.16 -0.55 8.29 8.28 2dvzA1 TYR 144 HA 0.12 0.16 0.89 -0.75 4.56 4.97 2dvzA1 TYR 144 HB2 0.16 0.02 0.11 -0.04 3.06 3.31 2dvzA1 TYR 144 HB3 0.21 -0.01 0.02 -0.04 2.98 3.16 2dvzA1 TYR 144 HD2 0.18 0.01 0.05 -0.04 7.15 7.35 2dvzA1 TYR 144 HE2 0.04 0.05 -0.05 -0.04 6.85 6.85 2dvzA1 SER 145 H 0.26 0.12 0.27 -0.55 8.46 8.56 2dvzA1 SER 145 HA 0.22 0.05 1.01 -0.75 4.49 5.01 2dvzA1 SER 145 HB2 0.05 0.16 0.11 -0.04 3.95 4.23 2dvzA1 SER 145 HB3 0.08 0.04 -0.06 -0.04 3.93 3.95 2dvzA1 TYR 146 H 0.09 0.82 0.29 -0.55 8.29 8.94 2dvzA1 TYR 146 HA 0.15 0.30 0.91 -0.75 4.56 5.17 2dvzA1 TYR 146 HB2 0.34 -0.03 -0.20 -0.04 3.06 3.13 2dvzA1 TYR 146 HB3 0.26 -0.02 -0.32 -0.04 2.98 2.86 2dvzA1 TYR 146 HD2 0.32 0.03 -0.43 -0.04 7.15 7.02 2dvzA1 TYR 146 HE2 0.07 0.08 -0.20 -0.04 6.85 6.76 2dvzA1 GLY 147 H 0.28 0.40 0.27 -0.55 8.43 8.83 2dvzA1 GLY 147 HA2 0.24 0.46 0.98 -0.51 4.01 5.18 2dvzA1 GLY 147 HA3 0.22 -0.01 0.40 -0.51 4.01 4.11 2dvzA1 SER 148 H 0.31 0.43 0.31 -0.55 8.46 8.97 2dvzA1 SER 148 HA 0.28 0.31 0.62 -0.75 4.49 4.95 2dvzA1 SER 148 HB2 0.30 -0.18 -0.08 -0.04 3.95 3.95 2dvzA1 SER 148 HB3 0.45 0.25 -0.26 -0.04 3.93 4.33 2dvzA1 SER 149 H 0.18 0.16 0.12 -0.55 8.46 8.37 2dvzA1 SER 149 HA 0.18 0.11 0.49 -0.75 4.49 4.51 2dvzA1 SER 149 HB2 -0.07 -0.08 0.20 -0.04 3.95 3.96 2dvzA1 SER 149 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 2dvzA1 GLY 150 H 0.24 0.10 -0.16 -0.55 8.43 8.07 2dvzA1 GLY 150 HA2 0.14 0.13 0.28 -0.51 4.01 4.06 2dvzA1 GLY 150 HA3 0.22 0.00 0.81 -0.51 4.01 4.53 2dvzA1 THR 151 H 0.10 0.14 0.11 -0.55 8.28 8.08 2dvzA1 THR 151 HA 0.09 0.14 0.25 -0.75 4.39 4.11 2dvzA1 THR 151 HB 0.07 -0.08 0.06 -0.04 4.32 4.34 2dvzA1 THR 151 HG23 0.11 0.07 -0.10 -0.04 1.22 1.26 2dvzA1 CYS 152 H 0.14 -0.08 -0.32 -0.55 8.50 7.69 2dvzA1 CYS 152 HA 0.10 0.35 0.85 -0.75 4.58 5.13 2dvzA1 CYS 152 HB2 0.08 -0.04 -0.03 -0.04 2.97 2.94 2dvzA1 CYS 152 HB3 0.05 0.06 0.14 -0.04 2.97 3.18 2dvzA1 GLY 153 H 0.18 0.37 -0.29 -0.55 8.43 8.15 2dvzA1 GLY 153 HA2 0.17 0.21 0.65 -0.51 4.01 4.53 2dvzA1 GLY 153 HA3 0.22 -0.13 0.27 -0.51 4.01 3.86 2dvzA1 VAL 154 H 0.10 0.03 0.16 -0.55 8.24 7.98 2dvzA1 VAL 154 HA 0.07 0.23 0.37 -0.75 4.13 4.05 2dvzA1 VAL 154 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 2dvzA1 VAL 154 HG13 -0.02 -0.03 -0.02 -0.04 0.97 0.86 2dvzA1 VAL 154 HG23 0.06 0.06 -0.02 -0.04 0.95 1.01 2dvzA1 LEU 155 H 0.10 -0.13 -0.23 -0.55 8.37 7.56 2dvzA1 LEU 155 HA 0.09 0.27 0.49 -0.75 4.35 4.45 2dvzA1 LEU 155 HB2 0.15 -0.40 0.14 -0.04 1.64 1.48 2dvzA1 LEU 155 HB3 0.20 0.34 0.06 -0.04 1.64 2.20 2dvzA1 LEU 155 HG 0.04 -0.16 -0.04 -0.04 1.64 1.44 2dvzA1 LEU 155 HD13 0.03 -0.00 0.09 -0.04 0.93 1.00 2dvzA1 LEU 155 HD23 0.09 0.06 -0.37 -0.04 0.89 0.63 2dvzA1 HIS 156 H 0.18 -0.06 -0.15 -0.55 8.41 7.83 2dvzA1 HIS 156 HA -0.08 0.06 0.52 -0.75 4.63 4.38 2dvzA1 HIS 156 HB2 -0.07 -0.19 0.00 -0.04 3.26 2.96 2dvzA1 HIS 156 HB3 -0.06 0.12 0.02 -0.04 3.20 3.24 2dvzA1 HIS 156 HD2 -0.50 -0.04 0.02 -0.04 6.97 6.40 2dvzA1 HIS 156 HE1 -0.04 0.76 0.30 -0.04 7.75 8.73 2dvzA1 LEU 157 H -0.04 0.28 -0.23 -0.55 8.37 7.84 2dvzA1 LEU 157 HA -0.27 0.12 0.29 -0.75 4.35 3.74 2dvzA1 LEU 157 HB2 -0.14 0.02 -0.03 -0.04 1.64 1.46 2dvzA1 LEU 157 HB3 -0.02 0.01 0.06 -0.04 1.64 1.66 2dvzA1 LEU 157 HG -0.12 -0.02 0.03 -0.04 1.64 1.49 2dvzA1 LEU 157 HD13 -0.26 0.01 -0.07 -0.04 0.93 0.57 2dvzA1 LEU 157 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.45 2dvzA1 GLY 159 HA2 -2.35 -0.09 0.28 -0.51 4.01 1.33 2dvzA1 GLY 159 HA3 -1.31 -0.02 0.16 -0.51 4.01 2.33 2dvzA1 GLU 160 H -0.24 0.51 -1.00 -0.55 8.60 7.32 2dvzA1 GLU 160 HA -0.07 -0.00 0.44 -0.75 4.29 3.90 2dvzA1 GLU 160 HB2 -0.23 0.05 0.04 -0.04 2.09 1.91 2dvzA1 GLU 160 HB3 -0.14 -0.02 -0.08 -0.04 1.99 1.71 2dvzA1 GLU 160 HG2 -0.23 0.10 -0.03 -0.04 2.34 2.15 2dvzA1 GLU 160 HG3 -0.30 0.16 -0.04 -0.04 2.34 2.12 2dvzA1 SER 161 H -0.14 0.73 0.29 -0.55 8.46 8.79 2dvzA1 SER 161 HA -0.07 0.10 0.58 -0.75 4.49 4.35 2dvzA1 SER 161 HB2 -0.04 0.00 -0.00 -0.04 3.95 3.87 2dvzA1 SER 161 HB3 -0.00 -0.05 -0.10 -0.04 3.93 3.73 2dvzA1 PHE 162 H -0.02 0.10 -0.35 -0.55 8.34 7.52 2dvzA1 PHE 162 HA -0.07 0.01 0.36 -0.75 4.62 4.17 2dvzA1 PHE 162 HB2 0.02 -0.04 -0.01 -0.04 3.15 3.08 2dvzA1 PHE 162 HB3 -0.25 0.22 0.04 -0.04 3.06 3.02 2dvzA1 PHE 162 HD2 0.20 0.02 -0.25 -0.04 7.28 7.22 2dvzA1 PHE 162 HE2 0.20 -0.03 -0.16 -0.04 7.38 7.35 2dvzA1 PHE 162 HZ -0.50 -0.03 -0.16 -0.04 7.32 6.60 2dvzA1 LYS 163 H 0.07 0.46 -0.20 -0.55 8.42 8.20 2dvzA1 LYS 163 HA 0.04 -0.13 0.25 -0.75 4.32 3.73 2dvzA1 LYS 163 HB2 0.01 0.20 0.20 -0.04 1.87 2.23 2dvzA1 LYS 163 HB3 0.03 0.06 0.17 -0.04 1.79 2.02 2dvzA1 LYS 163 HG2 0.12 -0.15 -0.17 -0.04 1.46 1.22 2dvzA1 LYS 163 HG3 0.09 0.09 0.01 -0.04 1.46 1.60 2dvzA1 LYS 163 HD2 0.22 -0.05 -0.05 -0.04 1.69 1.77 2dvzA1 LYS 163 HD3 0.07 0.03 -0.09 -0.04 1.68 1.65 2dvzA1 LYS 163 HE2 0.07 0.07 0.11 -0.04 2.99 3.20 2dvzA1 LYS 163 HE3 0.12 -0.24 0.18 -0.04 2.99 3.00 2dvzA1 ALA 165 HA 0.02 -0.11 0.32 -0.75 4.34 3.82 2dvzA1 ALA 165 HB3 -0.00 -0.04 0.04 -0.04 1.41 1.38 2dvzA1 THR 166 H -0.29 0.59 -0.81 -0.55 8.28 7.23 2dvzA1 THR 166 HA -0.16 0.08 0.68 -0.75 4.39 4.24 2dvzA1 THR 166 HB -0.45 -0.10 0.02 -0.04 4.32 3.75 2dvzA1 THR 166 HG23 -1.35 -0.01 -0.10 -0.04 1.22 -0.29 2dvzA1 GLY 167 H -0.08 0.38 0.37 -0.55 8.43 8.55 2dvzA1 GLY 167 HA2 -0.02 0.02 0.38 -0.51 4.01 3.87 2dvzA1 GLY 167 HA3 -0.01 -0.03 0.55 -0.51 4.01 4.00 2dvzA1 THR 168 H -0.06 0.37 0.07 -0.55 8.28 8.11 2dvzA1 THR 168 HA 0.00 0.22 0.82 -0.75 4.39 4.68 2dvzA1 THR 168 HB 0.04 -0.08 -0.07 -0.04 4.32 4.17 2dvzA1 THR 168 HG23 -0.11 0.03 -0.29 -0.04 1.22 0.81 2dvzA1 ASP 169 H 0.07 0.28 0.05 -0.55 8.40 8.26 2dvzA1 ASP 169 HA 0.09 0.15 0.80 -0.75 4.63 4.92 2dvzA1 ASP 169 HB2 0.05 0.10 -0.09 -0.04 2.71 2.74 2dvzA1 ASP 169 HB3 0.06 -0.07 0.19 -0.04 2.70 2.84 2dvzA1 ILE 170 H 0.17 0.42 0.18 -0.55 8.25 8.48 2dvzA1 ILE 170 HA 0.22 0.22 0.79 -0.75 4.18 4.66 2dvzA1 ILE 170 HB 0.37 -0.03 -0.20 -0.04 1.89 2.00 2dvzA1 ILE 170 HG12 0.18 -0.06 -0.22 -0.04 1.49 1.34 2dvzA1 ILE 170 HG13 0.22 0.02 -0.20 -0.04 1.21 1.20 2dvzA1 ILE 170 HG23 0.18 -0.03 -0.26 -0.04 0.93 0.78 2dvzA1 ILE 170 HD13 0.12 0.01 -0.21 -0.04 0.88 0.76 2dvzA1 VAL 171 H 0.23 0.60 0.37 -0.55 8.24 8.89 2dvzA1 VAL 171 HA 0.13 0.12 0.70 -0.75 4.13 4.32 2dvzA1 VAL 171 HB 0.06 -0.02 0.07 -0.04 2.12 2.20 2dvzA1 VAL 171 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 2dvzA1 VAL 171 HG23 0.07 0.02 -0.07 -0.04 0.95 0.92 2dvzA1 HIS 172 H 0.06 0.17 0.21 -0.55 8.41 8.30 2dvzA1 HIS 172 HA -1.24 0.12 0.47 -0.75 4.63 3.23 2dvzA1 HIS 172 HB2 -0.18 0.09 0.07 -0.04 3.26 3.20 2dvzA1 HIS 172 HB3 -0.18 -0.00 0.16 -0.04 3.20 3.13 2dvzA1 HIS 172 HD2 -0.56 0.07 -0.23 -0.04 6.97 6.20 2dvzA1 HIS 172 HE1 -0.57 -0.14 -0.12 -0.04 7.75 6.88 2dvzA1 VAL 173 H -0.45 0.81 0.41 -0.55 8.24 8.46 2dvzA1 VAL 173 HA -0.47 0.20 0.86 -0.75 4.13 3.97 2dvzA1 VAL 173 HB -0.03 -0.06 0.09 -0.04 2.12 2.08 2dvzA1 VAL 173 HG13 -0.41 -0.00 -0.09 -0.04 0.97 0.43 2dvzA1 VAL 173 HG23 -0.10 0.04 -0.13 -0.04 0.95 0.73 2dvzA1 PRO 174 HA -0.06 -0.09 0.51 -0.51 4.44 4.29 2dvzA1 PRO 174 HB2 -0.09 -0.04 -0.10 -0.04 2.28 2.01 2dvzA1 PRO 174 HB3 -0.08 -0.05 -0.01 -0.04 2.02 1.83 2dvzA1 PRO 174 HG2 -0.26 0.03 0.05 -0.04 2.03 1.81 2dvzA1 PRO 174 HG3 -0.24 0.07 0.04 -0.04 2.03 1.86 2dvzA1 PRO 174 HD2 -0.45 0.17 0.18 -0.04 3.68 3.54 2dvzA1 PRO 174 HD3 -0.95 0.24 -0.08 -0.04 3.65 2.81 2dvzA1 TYR 175 H 0.21 0.19 0.10 -0.55 8.29 8.24 2dvzA1 TYR 175 HA -0.00 0.23 0.78 -0.75 4.56 4.81 2dvzA1 TYR 175 HB2 0.04 0.18 0.16 -0.04 3.06 3.40 2dvzA1 TYR 175 HB3 0.03 -0.14 0.16 -0.04 2.98 2.99 2dvzA1 TYR 175 HD2 0.00 -0.05 -0.04 -0.04 7.15 7.02 2dvzA1 TYR 175 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 2dvzA1 LYS 176 H 0.17 0.24 0.15 -0.55 8.42 8.42 2dvzA1 LYS 176 HA 0.13 0.01 0.60 -0.75 4.32 4.30 2dvzA1 LYS 176 HB2 0.08 0.09 0.15 -0.04 1.87 2.14 2dvzA1 LYS 176 HB3 0.11 0.04 0.11 -0.04 1.79 2.00 2dvzA1 LYS 176 HG2 0.08 -0.14 0.08 -0.04 1.46 1.44 2dvzA1 LYS 176 HG3 0.06 -0.08 0.07 -0.04 1.46 1.47 2dvzA1 LYS 176 HD2 0.04 0.06 0.00 -0.04 1.69 1.75 2dvzA1 LYS 176 HD3 0.06 0.03 0.00 -0.04 1.68 1.72 2dvzA1 LYS 176 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.87 2dvzA1 LYS 176 HE3 0.03 -0.01 -0.37 -0.04 2.99 2.60 2dvzA1 GLY 177 H 0.22 0.32 -0.28 -0.55 8.43 8.15 2dvzA1 GLY 177 HA2 0.25 0.16 0.42 -0.51 4.01 4.32 2dvzA1 GLY 177 HA3 0.23 0.00 0.62 -0.51 4.01 4.35 2dvzA1 SER 178 H -0.04 0.09 0.18 -0.55 8.46 8.14 2dvzA1 SER 178 HA -0.02 0.16 0.38 -0.75 4.49 4.26 2dvzA1 SER 178 HB2 -0.05 -0.14 0.18 -0.04 3.95 3.89 2dvzA1 SER 178 HB3 -0.04 0.16 0.06 -0.04 3.93 4.07 2dvzA1 GLY 179 H 0.01 -0.05 -0.32 -0.55 8.43 7.53 2dvzA1 GLY 179 HA2 -0.02 0.24 0.28 -0.51 4.01 3.99 2dvzA1 GLY 179 HA3 0.01 0.22 0.08 -0.51 4.01 3.81 2dvzA1 PRO 180 HA -0.03 0.13 0.55 -0.51 4.44 4.58 2dvzA1 PRO 180 HB2 0.21 -0.01 0.01 -0.04 2.28 2.44 2dvzA1 PRO 180 HB3 0.12 0.09 0.08 -0.04 2.02 2.26 2dvzA1 PRO 180 HG2 0.12 -0.08 0.03 -0.04 2.03 2.06 2dvzA1 PRO 180 HG3 0.06 0.11 -0.00 -0.04 2.03 2.16 2dvzA1 PRO 180 HD2 0.08 0.17 -0.10 -0.04 3.68 3.79 2dvzA1 PRO 180 HD3 0.05 0.13 -0.05 -0.04 3.65 3.73 2dvzA1 ALA 181 H -0.20 0.15 -0.40 -0.55 8.40 7.40 2dvzA1 ALA 181 HA -1.34 0.08 0.48 -0.75 4.34 2.82 2dvzA1 ALA 181 HB3 -0.24 0.01 0.01 -0.04 1.41 1.15 2dvzA1 VAL 182 H -0.14 0.85 -0.00 -0.55 8.24 8.40 2dvzA1 VAL 182 HA -0.10 0.01 0.29 -0.75 4.13 3.58 2dvzA1 VAL 182 HB -0.07 0.13 0.12 -0.04 2.12 2.26 2dvzA1 VAL 182 HG13 -0.06 0.04 -0.13 -0.04 0.97 0.79 2dvzA1 VAL 182 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 2dvzA1 ALA 183 H -0.10 0.33 -0.26 -0.55 8.40 7.82 2dvzA1 ALA 183 HA -0.05 0.07 0.44 -0.75 4.34 4.06 2dvzA1 ALA 183 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 2dvzA1 ASP 184 H -0.17 0.43 -0.16 -0.55 8.40 7.96 2dvzA1 ASP 184 HA -0.01 0.06 0.71 -0.75 4.63 4.64 2dvzA1 ASP 184 HB2 -0.25 0.09 0.16 -0.04 2.71 2.67 2dvzA1 ASP 184 HB3 0.06 -0.05 -0.07 -0.04 2.70 2.60 2dvzA1 ALA 185 H -0.11 0.61 -0.09 -0.55 8.40 8.27 2dvzA1 ALA 185 HA 0.00 0.24 0.46 -0.75 4.34 4.28 2dvzA1 ALA 185 HB3 -0.05 0.00 -0.12 -0.04 1.41 1.20 2dvzA1 VAL 186 H -0.05 0.55 -0.12 -0.55 8.24 8.07 2dvzA1 VAL 186 HA -0.02 0.22 0.51 -0.75 4.13 4.09 2dvzA1 VAL 186 HB -0.03 -0.01 0.14 -0.04 2.12 2.17 2dvzA1 VAL 186 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 2dvzA1 VAL 186 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.83 2dvzA1 GLY 187 H -0.01 0.28 -0.35 -0.55 8.43 7.80 2dvzA1 GLY 187 HA2 0.00 0.04 0.48 -0.51 4.01 4.03 2dvzA1 GLY 187 HA3 0.01 -0.05 0.34 -0.51 4.01 3.79 2dvzA1 GLY 188 H 0.02 0.33 -0.25 -0.55 8.43 7.98 2dvzA1 GLY 188 HA2 0.05 0.11 0.30 -0.51 4.01 3.96 2dvzA1 GLY 188 HA3 0.04 0.06 0.53 -0.51 4.01 4.13 2dvzA1 GLN 189 H 0.04 0.27 -0.08 -0.55 8.47 8.14 2dvzA1 GLN 189 HA 0.05 0.07 0.44 -0.75 4.36 4.16 2dvzA1 GLN 189 HB2 0.07 -0.05 0.07 -0.04 2.15 2.20 2dvzA1 GLN 189 HB3 0.07 -0.04 0.04 -0.04 2.02 2.05 2dvzA1 GLN 189 HG2 0.04 -0.07 0.01 -0.04 2.40 2.34 2dvzA1 GLN 189 HG3 0.03 0.03 -0.03 -0.04 2.39 2.39 2dvzA1 GLN 189 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 2dvzA1 GLN 189 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 2dvzA1 ILE 190 H 0.07 0.30 -0.28 -0.55 8.25 7.79 2dvzA1 ILE 190 HA 0.11 0.11 0.51 -0.75 4.18 4.16 2dvzA1 ILE 190 HB 0.14 0.08 -0.10 -0.04 1.89 1.97 2dvzA1 ILE 190 HG12 0.05 -0.14 -0.39 -0.04 1.49 0.97 2dvzA1 ILE 190 HG13 0.05 0.06 -0.25 -0.04 1.21 1.03 2dvzA1 ILE 190 HG23 0.18 -0.01 -0.23 -0.04 0.93 0.83 2dvzA1 ILE 190 HD13 0.01 0.01 0.02 -0.04 0.88 0.89 2dvzA1 GLU 191 H 0.20 0.17 0.21 -0.55 8.60 8.63 2dvzA1 GLU 191 HA 0.16 0.13 0.70 -0.75 4.29 4.54 2dvzA1 GLU 191 HB2 0.50 -0.01 0.20 -0.04 2.09 2.73 2dvzA1 GLU 191 HB3 0.49 -0.00 0.13 -0.04 1.99 2.56 2dvzA1 GLU 191 HG2 0.46 0.02 0.05 -0.04 2.34 2.83 2dvzA1 GLU 191 HG3 0.24 0.07 -0.01 -0.04 2.34 2.59 2dvzA1 LEU 192 H 0.16 0.38 0.28 -0.55 8.37 8.63 2dvzA1 LEU 192 HA -0.12 0.33 1.01 -0.75 4.35 4.81 2dvzA1 LEU 192 HB2 0.18 0.02 -0.01 -0.04 1.64 1.79 2dvzA1 LEU 192 HB3 -0.10 0.00 -0.05 -0.04 1.64 1.46 2dvzA1 LEU 192 HG -0.15 0.09 -0.09 -0.04 1.64 1.45 2dvzA1 LEU 192 HD13 -0.04 -0.00 -0.20 -0.04 0.93 0.64 2dvzA1 LEU 192 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 2dvzA1 ILE 193 H -0.20 0.76 0.31 -0.55 8.25 8.57 2dvzA1 ILE 193 HA 0.14 -0.00 0.67 -0.75 4.18 4.24 2dvzA1 ILE 193 HB -0.03 0.05 -0.16 -0.04 1.89 1.71 2dvzA1 ILE 193 HG12 0.04 0.07 -0.41 -0.04 1.49 1.16 2dvzA1 ILE 193 HG13 0.04 -0.03 -0.07 -0.04 1.21 1.11 2dvzA1 ILE 193 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.62 2dvzA1 ILE 193 HD13 -0.06 -0.03 -0.33 -0.04 0.88 0.42 2dvzA1 PHE 194 H 0.41 0.53 0.23 -0.55 8.34 8.96 2dvzA1 PHE 194 HA -0.01 0.26 1.02 -0.75 4.62 5.14 2dvzA1 PHE 194 HB2 0.12 0.01 0.25 -0.04 3.15 3.49 2dvzA1 PHE 194 HB3 0.02 -0.01 0.13 -0.04 3.06 3.17 2dvzA1 PHE 194 HD2 -0.07 -0.05 -0.05 -0.04 7.28 7.07 2dvzA1 PHE 194 HE2 -0.50 -0.03 -0.10 -0.04 7.38 6.71 2dvzA1 PHE 194 HZ -1.42 0.01 -0.09 -0.04 7.32 5.78 2dvzA1 ASP 195 H 0.05 0.79 0.28 -0.55 8.40 8.97 2dvzA1 ASP 195 HA 0.07 0.00 0.86 -0.75 4.63 4.80 2dvzA1 ASP 195 HB2 -0.01 0.02 -0.31 -0.04 2.71 2.37 2dvzA1 ASP 195 HB3 -0.02 0.08 -0.16 -0.04 2.70 2.56 2dvzA1 ASN 196 H 0.02 -0.03 0.19 -0.55 8.53 8.17 2dvzA1 ASN 196 HA 0.05 0.25 0.87 -0.75 4.76 5.18 2dvzA1 ASN 196 HB2 0.05 -0.17 0.06 -0.04 2.88 2.78 2dvzA1 ASN 196 HB3 0.15 0.14 0.06 -0.04 2.79 3.10 2dvzA1 ASN 196 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.88 2dvzA1 ASN 196 HD22 0.04 0.20 -0.02 -0.04 7.74 7.92 2dvzA1 LEU 197 H -0.02 0.96 0.27 -0.55 8.37 9.04 2dvzA1 LEU 197 HA -0.06 -0.05 0.07 -0.75 4.35 3.55 2dvzA1 LEU 197 HB2 -0.10 -0.02 -0.17 -0.04 1.64 1.32 2dvzA1 LEU 197 HB3 -0.16 0.09 0.18 -0.04 1.64 1.71 2dvzA1 LEU 197 HG -0.14 0.25 -0.12 -0.04 1.64 1.58 2dvzA1 LEU 197 HD13 -0.10 -0.04 -0.10 -0.04 0.93 0.65 2dvzA1 LEU 197 HD23 -0.23 -0.01 -0.04 -0.04 0.89 0.57 2dvzA1 PRO 198 HA -0.08 0.26 0.39 -0.51 4.44 4.50 2dvzA1 PRO 198 HB2 -0.11 -0.19 -0.06 -0.04 2.28 1.89 2dvzA1 PRO 198 HB3 -0.09 0.06 -0.02 -0.04 2.02 1.93 2dvzA1 PRO 198 HG2 -0.08 -0.07 -0.10 -0.04 2.03 1.74 2dvzA1 PRO 198 HG3 -0.08 0.13 -0.22 -0.04 2.03 1.81 2dvzA1 PRO 198 HD2 -0.02 -0.13 -0.21 -0.04 3.68 3.27 2dvzA1 PRO 198 HD3 -0.07 0.21 0.06 -0.04 3.65 3.80 2dvzA1 SER 199 H -0.06 0.08 -0.27 -0.55 8.46 7.67 2dvzA1 SER 199 HA -0.06 0.16 0.51 -0.75 4.49 4.35 2dvzA1 SER 199 HB2 -0.05 0.10 -0.05 -0.04 3.95 3.91 2dvzA1 SER 199 HB3 -0.05 -0.11 -0.13 -0.04 3.93 3.60 2dvzA1 SER 200 H -0.06 0.29 -0.18 -0.55 8.46 7.97 2dvzA1 SER 200 HA -0.06 0.12 0.53 -0.75 4.49 4.32 2dvzA1 SER 200 HB2 -0.06 0.13 -0.02 -0.04 3.95 3.96 2dvzA1 SER 200 HB3 -0.08 -0.00 -0.03 -0.04 3.93 3.78 2dvzA1 PRO 202 HA -0.04 -0.03 0.34 -0.51 4.44 4.20 2dvzA1 PRO 202 HB2 -0.04 0.00 -0.13 -0.04 2.28 2.07 2dvzA1 PRO 202 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.93 2dvzA1 PRO 202 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.96 2dvzA1 PRO 202 HG3 -0.04 -0.01 0.07 -0.04 2.03 2.00 2dvzA1 PRO 202 HD2 -0.05 0.05 -0.23 -0.04 3.68 3.41 2dvzA1 PRO 202 HD3 -0.06 0.23 0.15 -0.04 3.65 3.94 2dvzA1 GLN 203 H -0.05 0.36 -0.65 -0.55 8.47 7.59 2dvzA1 GLN 203 HA -0.04 0.08 0.51 -0.75 4.36 4.15 2dvzA1 GLN 203 HB2 -0.05 0.11 -0.02 -0.04 2.15 2.15 2dvzA1 GLN 203 HB3 -0.04 -0.02 -0.06 -0.04 2.02 1.85 2dvzA1 GLN 203 HG2 -0.05 0.09 -0.05 -0.04 2.40 2.35 2dvzA1 GLN 203 HG3 -0.05 0.02 -0.07 -0.04 2.39 2.25 2dvzA1 GLN 203 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 2dvzA1 GLN 203 HE22 -0.04 0.06 -0.08 -0.04 7.69 7.60 2dvzA1 ILE 204 H -0.06 0.44 0.12 -0.55 8.25 8.20 2dvzA1 ILE 204 HA -0.06 0.34 0.59 -0.75 4.18 4.30 2dvzA1 ILE 204 HB -0.07 -0.01 -0.06 -0.04 1.89 1.71 2dvzA1 ILE 204 HG12 -0.09 -0.03 -0.25 -0.04 1.49 1.08 2dvzA1 ILE 204 HG13 -0.08 -0.01 -0.10 -0.04 1.21 0.99 2dvzA1 ILE 204 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.67 2dvzA1 ILE 204 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.60 2dvzA1 GLN 205 H -0.05 0.07 -0.26 -0.55 8.47 7.68 2dvzA1 GLN 205 HA -0.04 0.09 0.39 -0.75 4.36 4.05 2dvzA1 GLN 205 HB2 -0.04 0.08 0.09 -0.04 2.15 2.24 2dvzA1 GLN 205 HB3 -0.03 -0.00 0.01 -0.04 2.02 1.95 2dvzA1 GLN 205 HG2 -0.05 -0.07 -0.04 -0.04 2.40 2.20 2dvzA1 GLN 205 HG3 -0.04 0.01 0.01 -0.04 2.39 2.33 2dvzA1 GLN 205 HE21 -0.04 0.30 0.08 -0.04 6.97 7.26 2dvzA1 GLN 205 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.55 2dvzA1 ALA 206 H -0.03 0.28 -0.31 -0.55 8.40 7.79 2dvzA1 ALA 206 HA -0.02 0.07 0.46 -0.75 4.34 4.09 2dvzA1 ALA 206 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.43 2dvzA1 GLY 207 H -0.03 0.31 -0.59 -0.55 8.43 7.57 2dvzA1 GLY 207 HA2 -0.03 0.12 0.32 -0.51 4.01 3.91 2dvzA1 GLY 207 HA3 -0.02 0.01 0.45 -0.51 4.01 3.93 2dvzA1 LYS 208 H -0.03 0.34 -0.02 -0.55 8.42 8.16 2dvzA1 LYS 208 HA -0.02 0.13 0.66 -0.75 4.32 4.33 2dvzA1 LYS 208 HB2 -0.03 -0.09 0.05 -0.04 1.87 1.76 2dvzA1 LYS 208 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 2dvzA1 LYS 208 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.33 2dvzA1 LYS 208 HG3 -0.02 -0.07 -0.00 -0.04 1.46 1.33 2dvzA1 LYS 208 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 2dvzA1 LYS 208 HD3 -0.02 0.15 -0.21 -0.04 1.68 1.56 2dvzA1 LYS 208 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2dvzA1 LYS 208 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2dvzA1 LEU 209 H -0.05 0.33 -0.07 -0.55 8.37 8.03 2dvzA1 LEU 209 HA -0.06 0.30 0.47 -0.75 4.35 4.31 2dvzA1 LEU 209 HB2 -0.07 -0.14 -0.21 -0.04 1.64 1.18 2dvzA1 LEU 209 HB3 -0.10 -0.00 -0.15 -0.04 1.64 1.35 2dvzA1 LEU 209 HG -0.05 -0.03 -0.33 -0.04 1.64 1.18 2dvzA1 LEU 209 HD13 -0.08 -0.03 -0.15 -0.04 0.93 0.63 2dvzA1 LEU 209 HD23 -0.06 0.02 -0.32 -0.04 0.89 0.48 2dvzA1 ARG 210 H -0.11 0.72 0.17 -0.55 8.46 8.69 2dvzA1 ARG 210 HA -0.09 0.11 0.83 -0.75 4.34 4.43 2dvzA1 ARG 210 HB2 -0.06 0.04 0.01 -0.04 1.90 1.84 2dvzA1 ARG 210 HB3 -0.09 0.05 0.03 -0.04 1.80 1.74 2dvzA1 ARG 210 HG2 -0.16 -0.06 -0.21 -0.04 1.67 1.19 2dvzA1 ARG 210 HG3 -0.10 0.05 -0.10 -0.04 1.67 1.48 2dvzA1 ARG 210 HD2 -0.05 0.04 0.02 -0.04 3.22 3.19 2dvzA1 ARG 210 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 2dvzA1 ALA 211 H -0.11 0.15 0.01 -0.55 8.40 7.90 2dvzA1 ALA 211 HA -0.21 0.19 0.54 -0.75 4.34 4.11 2dvzA1 ALA 211 HB3 -0.12 0.01 -0.06 -0.04 1.41 1.19 2dvzA1 ALA 213 HA -0.24 0.22 0.28 -0.75 4.34 3.84 2dvzA1 ALA 213 HB3 -0.86 -0.06 -0.09 -0.04 1.41 0.36 2dvzA1 ILE 214 H -0.19 0.39 0.21 -0.55 8.25 8.11 2dvzA1 ILE 214 HA 0.03 0.24 1.04 -0.75 4.18 4.73 2dvzA1 ILE 214 HB 0.01 0.02 0.01 -0.04 1.89 1.89 2dvzA1 ILE 214 HG12 -0.02 0.12 -0.26 -0.04 1.49 1.29 2dvzA1 ILE 214 HG13 0.10 -0.14 -0.22 -0.04 1.21 0.91 2dvzA1 ILE 214 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.63 2dvzA1 ILE 214 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 2dvzA1 ALA 215 H 0.26 0.77 0.20 -0.55 8.40 9.08 2dvzA1 ALA 215 HA 0.41 0.01 0.88 -0.75 4.34 4.88 2dvzA1 ALA 215 HB3 0.22 -0.03 -0.06 -0.04 1.41 1.49 2dvzA1 TRP 216 H 0.27 0.30 0.08 -0.55 7.97 8.07 2dvzA1 TRP 216 HA 0.03 0.10 0.55 -0.75 4.62 4.54 2dvzA1 TRP 216 HB2 0.03 0.00 -0.56 -0.04 3.23 2.66 2dvzA1 TRP 216 HB3 0.02 0.16 -0.16 -0.04 3.23 3.21 2dvzA1 TRP 216 HD1 0.01 0.28 -0.13 -0.04 7.22 7.34 2dvzA1 TRP 216 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.05 2dvzA1 TRP 216 HE3 0.03 0.17 0.08 -0.04 7.59 7.82 2dvzA1 TRP 216 HZ2 0.03 0.01 -0.21 -0.04 7.44 7.23 2dvzA1 TRP 216 HZ3 0.05 -0.09 -0.46 -0.04 7.13 6.60 2dvzA1 TRP 216 HH2 0.06 0.06 -0.26 -0.04 7.19 7.00 2dvzA1 PRO 217 HA -0.10 0.09 0.64 -0.51 4.44 4.56 2dvzA1 PRO 217 HB2 -0.28 0.02 -0.00 -0.04 2.28 1.97 2dvzA1 PRO 217 HB3 -0.20 0.01 0.10 -0.04 2.02 1.90 2dvzA1 PRO 217 HG2 -0.62 0.03 0.06 -0.04 2.03 1.46 2dvzA1 PRO 217 HG3 -0.39 0.06 0.06 -0.04 2.03 1.72 2dvzA1 PRO 217 HD2 -2.12 0.11 0.16 -0.04 3.68 1.79 2dvzA1 PRO 217 HD3 -1.01 0.13 0.15 -0.04 3.65 2.89 2dvzA1 THR 218 H 0.05 0.21 -0.15 -0.55 8.28 7.84 2dvzA1 THR 218 HA 0.06 0.14 0.83 -0.75 4.39 4.67 2dvzA1 THR 218 HB 0.06 -0.05 0.13 -0.04 4.32 4.43 2dvzA1 THR 218 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.94 2dvzA1 ARG 219 H 0.08 0.07 0.10 -0.55 8.46 8.16 2dvzA1 ARG 219 HA 0.08 0.15 0.60 -0.75 4.34 4.42 2dvzA1 ARG 219 HB2 0.04 -0.10 0.01 -0.04 1.90 1.81 2dvzA1 ARG 219 HB3 0.02 0.17 0.01 -0.04 1.80 1.96 2dvzA1 ARG 219 HG2 0.01 0.26 0.07 -0.04 1.67 1.97 2dvzA1 ARG 219 HG3 0.03 -0.20 0.10 -0.04 1.67 1.56 2dvzA1 ARG 219 HD2 0.02 -0.11 0.02 -0.04 3.22 3.10 2dvzA1 ARG 219 HD3 0.01 0.32 0.04 -0.04 3.22 3.54 2dvzA1 ILE 220 H 0.01 0.30 0.01 -0.55 8.25 8.02 2dvzA1 ILE 220 HA 0.06 0.14 0.70 -0.75 4.18 4.32 2dvzA1 ILE 220 HB -0.12 0.06 0.03 -0.04 1.89 1.81 2dvzA1 ILE 220 HG12 -0.19 0.02 -0.10 -0.04 1.49 1.18 2dvzA1 ILE 220 HG13 -0.07 0.09 -0.31 -0.04 1.21 0.88 2dvzA1 ILE 220 HG23 -0.14 -0.04 -0.13 -0.04 0.93 0.57 2dvzA1 ILE 220 HD13 -1.13 -0.00 -0.05 -0.04 0.88 -0.34 2dvzA1 ASP 221 H 0.02 0.21 0.10 -0.55 8.40 8.18 2dvzA1 ASP 221 HA 0.00 0.04 0.20 -0.75 4.63 4.12 2dvzA1 ASP 221 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 2dvzA1 ASP 221 HB3 -0.00 0.03 -0.03 -0.04 2.70 2.66 2dvzA1 ALA 222 H -0.04 0.10 -0.29 -0.55 8.40 7.62 2dvzA1 ALA 222 HA -0.03 0.05 0.45 -0.75 4.34 4.05 2dvzA1 ALA 222 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.31 2dvzA1 ILE 223 H -0.05 0.41 -0.39 -0.55 8.25 7.67 2dvzA1 ILE 223 HA -0.04 0.15 0.71 -0.75 4.18 4.24 2dvzA1 ILE 223 HB -0.06 -0.04 0.09 -0.04 1.89 1.85 2dvzA1 ILE 223 HG12 -0.09 -0.03 -0.18 -0.04 1.49 1.15 2dvzA1 ILE 223 HG13 -0.07 0.02 0.01 -0.04 1.21 1.12 2dvzA1 ILE 223 HG23 -0.06 0.01 -0.22 -0.04 0.93 0.63 2dvzA1 ILE 223 HD13 -0.10 0.00 -0.10 -0.04 0.88 0.65 2dvzA1 LYS 224 H -0.02 0.24 -0.10 -0.55 8.42 7.98 2dvzA1 LYS 224 HA -0.01 0.05 0.00 -0.75 4.32 3.61 2dvzA1 LYS 224 HB2 -0.01 0.09 0.07 -0.04 1.87 1.98 2dvzA1 LYS 224 HB3 -0.00 -0.00 -0.07 -0.04 1.79 1.67 2dvzA1 LYS 224 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.30 2dvzA1 LYS 224 HG3 0.01 -0.05 -0.29 -0.04 1.46 1.09 2dvzA1 LYS 224 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 2dvzA1 LYS 224 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 2dvzA1 LYS 224 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2dvzA1 LYS 224 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 2dvzA1 ASP 225 H -0.02 0.05 -0.26 -0.55 8.40 7.62 2dvzA1 ASP 225 HA -0.01 0.09 0.50 -0.75 4.63 4.45 2dvzA1 ASP 225 HB2 -0.02 0.02 0.00 -0.04 2.71 2.67 2dvzA1 ASP 225 HB3 -0.01 0.03 0.08 -0.04 2.70 2.75 2dvzA1 VAL 226 H -0.03 0.42 -0.21 -0.55 8.24 7.87 2dvzA1 VAL 226 HA -0.05 0.15 0.70 -0.75 4.13 4.17 2dvzA1 VAL 226 HB -0.06 -0.01 0.06 -0.04 2.12 2.06 2dvzA1 VAL 226 HG13 -0.10 0.03 -0.38 -0.04 0.97 0.48 2dvzA1 VAL 226 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 2dvzA1 PRO 227 HA -0.03 0.04 0.56 -0.51 4.44 4.51 2dvzA1 PRO 227 HB2 -0.09 0.07 -0.02 -0.04 2.28 2.19 2dvzA1 PRO 227 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2dvzA1 PRO 227 HG2 -0.13 0.03 0.08 -0.04 2.03 1.98 2dvzA1 PRO 227 HG3 -0.02 -0.07 0.10 -0.04 2.03 2.01 2dvzA1 PRO 227 HD2 -0.05 0.15 0.36 -0.04 3.68 4.10 2dvzA1 PRO 227 HD3 -0.02 0.22 0.30 -0.04 3.65 4.11 2dvzA1 THR 228 H -0.01 0.03 0.13 -0.55 8.28 7.88 2dvzA1 THR 228 HA -0.02 0.35 0.76 -0.75 4.39 4.72 2dvzA1 THR 228 HB 0.12 0.12 0.18 -0.04 4.32 4.69 2dvzA1 THR 228 HG23 0.09 0.05 -0.31 -0.04 1.22 1.00 2dvzA1 PHE 229 H 0.20 0.41 0.21 -0.55 8.34 8.61 2dvzA1 PHE 229 HA -0.13 0.12 0.38 -0.75 4.62 4.24 2dvzA1 PHE 229 HB2 0.06 -0.05 -0.13 -0.04 3.15 2.99 2dvzA1 PHE 229 HB3 0.08 0.18 -0.19 -0.04 3.06 3.09 2dvzA1 PHE 229 HD2 0.08 -0.02 -0.23 -0.04 7.28 7.06 2dvzA1 PHE 229 HE2 0.42 -0.03 -0.28 -0.04 7.38 7.46 2dvzA1 PHE 229 HZ 0.26 -0.01 -0.16 -0.04 7.32 7.38 2dvzA1 ALA 230 H 0.11 0.13 -0.19 -0.55 8.40 7.91 2dvzA1 ALA 230 HA 0.04 0.07 0.42 -0.75 4.34 4.12 2dvzA1 ALA 230 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 2dvzA1 ASP 231 H -0.01 0.02 -0.23 -0.55 8.40 7.64 2dvzA1 ASP 231 HA -0.02 0.08 0.48 -0.75 4.63 4.41 2dvzA1 ASP 231 HB2 -0.05 0.15 0.12 -0.04 2.71 2.89 2dvzA1 ASP 231 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 2dvzA1 ALA 232 H -0.14 0.46 -0.27 -0.55 8.40 7.91 2dvzA1 ALA 232 HA -0.09 0.00 0.40 -0.75 4.34 3.90 2dvzA1 ALA 232 HB3 -0.69 0.01 0.03 -0.04 1.41 0.72 2dvzA1 GLY 233 H -0.06 0.19 -0.77 -0.55 8.43 7.24 2dvzA1 GLY 233 HA2 -0.16 0.02 0.25 -0.51 4.01 3.62 2dvzA1 GLY 233 HA3 -0.28 0.09 0.56 -0.51 4.01 3.88 2dvzA1 PHE 234 H 0.09 0.55 -0.05 -0.55 8.34 8.38 2dvzA1 PHE 234 HA 0.02 0.18 0.75 -0.75 4.62 4.83 2dvzA1 PHE 234 HB2 0.15 -0.02 0.05 -0.04 3.15 3.29 2dvzA1 PHE 234 HB3 0.05 -0.06 0.06 -0.04 3.06 3.07 2dvzA1 PHE 234 HD2 -0.03 -0.05 -0.22 -0.04 7.28 6.94 2dvzA1 PHE 234 HE2 0.14 0.10 -0.06 -0.04 7.38 7.52 2dvzA1 PHE 234 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.30 2dvzA1 PRO 235 HA 0.08 -0.03 0.22 -0.51 4.44 4.20 2dvzA1 PRO 235 HB2 0.01 0.06 -0.04 -0.04 2.28 2.26 2dvzA1 PRO 235 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2dvzA1 PRO 235 HG2 -0.00 0.04 0.00 -0.04 2.03 2.03 2dvzA1 PRO 235 HG3 -0.02 0.05 0.01 -0.04 2.03 2.03 2dvzA1 PRO 235 HD2 -0.07 0.27 -0.09 -0.04 3.68 3.75 2dvzA1 PRO 235 HD3 -0.05 0.11 -0.15 -0.04 3.65 3.52 2dvzA1 VAL 236 H 0.08 0.17 -0.35 -0.55 8.24 7.59 2dvzA1 VAL 236 HA 0.05 0.06 0.37 -0.75 4.13 3.85 2dvzA1 VAL 236 HB 0.06 -0.04 0.04 -0.04 2.12 2.14 2dvzA1 VAL 236 HG13 0.09 0.02 -0.17 -0.04 0.97 0.87 2dvzA1 VAL 236 HG23 0.09 0.01 -0.00 -0.04 0.95 1.00 2dvzA1 LEU 237 H 0.07 0.42 -0.40 -0.55 8.37 7.92 2dvzA1 LEU 237 HA -0.10 0.15 0.46 -0.75 4.35 4.11 2dvzA1 LEU 237 HB2 -0.18 0.12 0.00 -0.04 1.64 1.54 2dvzA1 LEU 237 HB3 -0.77 -0.06 0.01 -0.04 1.64 0.78 2dvzA1 LEU 237 HG 0.05 -0.06 -0.11 -0.04 1.64 1.47 2dvzA1 LEU 237 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.75 2dvzA1 LEU 237 HD23 -0.04 0.06 -0.31 -0.04 0.89 0.56 2dvzA1 ASN 238 H 0.03 0.43 -0.54 -0.55 8.53 7.91 2dvzA1 ASN 238 HA 0.17 0.02 0.36 -0.75 4.76 4.56 2dvzA1 ASN 238 HB2 0.15 -0.10 -0.00 -0.04 2.88 2.89 2dvzA1 ASN 238 HB3 0.05 0.14 0.17 -0.04 2.79 3.12 2dvzA1 ASN 238 HD21 0.06 0.38 0.16 -0.04 7.03 7.59 2dvzA1 ASN 238 HD22 0.04 0.02 0.08 -0.04 7.74 7.84 2dvzA1 GLN 239 H -0.07 0.53 -0.26 -0.55 8.47 8.13 2dvzA1 GLN 239 HA -0.13 0.15 0.75 -0.75 4.36 4.38 2dvzA1 GLN 239 HB2 -0.24 -0.01 0.07 -0.04 2.15 1.92 2dvzA1 GLN 239 HB3 -0.48 0.04 -0.01 -0.04 2.02 1.53 2dvzA1 GLN 239 HG2 -0.13 -0.01 -0.34 -0.04 2.40 1.88 2dvzA1 GLN 239 HG3 -0.32 0.02 -0.06 -0.04 2.39 1.99 2dvzA1 GLN 239 HE21 -0.15 -0.07 -0.06 -0.04 6.97 6.65 2dvzA1 GLN 239 HE22 -0.10 0.07 -0.06 -0.04 7.69 7.56 2dvzA1 PRO 240 HA 0.09 0.03 0.87 -0.51 4.44 4.92 2dvzA1 PRO 240 HB2 0.26 0.08 0.12 -0.04 2.28 2.69 2dvzA1 PRO 240 HB3 0.51 0.09 0.09 -0.04 2.02 2.68 2dvzA1 PRO 240 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.96 2dvzA1 PRO 240 HG3 -0.07 -0.02 -0.01 -0.04 2.03 1.89 2dvzA1 PRO 240 HD2 -0.10 0.06 0.20 -0.04 3.68 3.80 2dvzA1 PRO 240 HD3 -0.01 0.23 -0.01 -0.04 3.65 3.82 2dvzA1 VAL 241 H 0.05 0.62 0.31 -0.55 8.24 8.67 2dvzA1 VAL 241 HA -0.51 0.20 0.79 -0.75 4.13 3.86 2dvzA1 VAL 241 HB -0.50 -0.20 0.27 -0.04 2.12 1.65 2dvzA1 VAL 241 HG13 -0.20 0.02 -0.10 -0.04 0.97 0.65 2dvzA1 VAL 241 HG23 -0.07 0.00 -0.05 -0.04 0.95 0.79 2dvzA1 TRP 242 H -0.58 0.20 0.28 -0.55 7.97 7.32 2dvzA1 TRP 242 HA 0.03 0.20 0.69 -0.75 4.62 4.78 2dvzA1 TRP 242 HB2 0.02 -0.03 0.05 -0.04 3.23 3.23 2dvzA1 TRP 242 HB3 0.05 0.09 0.16 -0.04 3.23 3.49 2dvzA1 TRP 242 HD1 0.04 0.08 -0.18 -0.04 7.22 7.11 2dvzA1 TRP 242 HE1 0.04 0.08 -0.14 -0.04 10.20 10.14 2dvzA1 TRP 242 HE3 0.03 0.04 -0.68 -0.04 7.59 6.94 2dvzA1 TRP 242 HZ2 0.01 0.13 -0.32 -0.04 7.44 7.22 2dvzA1 TRP 242 HZ3 0.06 -0.08 -0.53 -0.04 7.13 6.54 2dvzA1 TRP 242 HH2 -0.04 0.11 -0.18 -0.04 7.19 7.03 2dvzA1 TYR 243 H 0.39 0.57 0.34 -0.55 8.29 9.04 2dvzA1 TYR 243 HA 0.35 0.35 0.90 -0.75 4.56 5.41 2dvzA1 TYR 243 HB2 0.21 -0.02 0.09 -0.04 3.06 3.30 2dvzA1 TYR 243 HB3 0.17 0.06 0.07 -0.04 2.98 3.23 2dvzA1 TYR 243 HD2 0.16 0.10 -0.08 -0.04 7.15 7.28 2dvzA1 TYR 243 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.72 2dvzA1 GLY 244 H 0.12 0.51 0.31 -0.55 8.43 8.83 2dvzA1 GLY 244 HA2 -0.86 -0.10 0.99 -0.51 4.01 3.54 2dvzA1 GLY 244 HA3 -0.80 0.05 0.47 -0.51 4.01 3.22 2dvzA1 LEU 245 H -0.49 0.63 0.43 -0.55 8.37 8.39 2dvzA1 LEU 245 HA -0.22 0.31 1.03 -0.75 4.35 4.73 2dvzA1 LEU 245 HB2 -0.58 -0.02 -0.01 -0.04 1.64 0.98 2dvzA1 LEU 245 HB3 -0.14 -0.10 0.14 -0.04 1.64 1.49 2dvzA1 LEU 245 HG 0.01 0.06 -0.10 -0.04 1.64 1.56 2dvzA1 LEU 245 HD13 0.08 0.05 -0.01 -0.04 0.93 1.02 2dvzA1 LEU 245 HD23 0.17 0.01 -0.10 -0.04 0.89 0.93 2dvzA1 LEU 246 H -0.03 0.66 0.44 -0.55 8.37 8.90 2dvzA1 LEU 246 HA 0.04 0.12 0.95 -0.75 4.35 4.71 2dvzA1 LEU 246 HB2 -0.13 -0.04 -0.04 -0.04 1.64 1.38 2dvzA1 LEU 246 HB3 -0.04 0.15 -0.11 -0.04 1.64 1.59 2dvzA1 LEU 246 HG -0.05 -0.18 -0.37 -0.04 1.64 1.00 2dvzA1 LEU 246 HD13 -0.58 0.00 -0.22 -0.04 0.93 0.10 2dvzA1 LEU 246 HD23 -0.09 0.02 -0.19 -0.04 0.89 0.59 2dvzA1 ALA 247 H 0.08 0.82 0.31 -0.55 8.40 9.06 2dvzA1 ALA 247 HA 0.08 0.21 0.78 -0.75 4.34 4.66 2dvzA1 ALA 247 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 2dvzA1 PRO 248 HA -0.04 0.21 0.63 -0.51 4.44 4.73 2dvzA1 PRO 248 HB2 -0.02 -0.07 -0.10 -0.04 2.28 2.06 2dvzA1 PRO 248 HB3 -0.05 0.25 0.08 -0.04 2.02 2.26 2dvzA1 PRO 248 HG2 0.03 0.05 -0.24 -0.04 2.03 1.83 2dvzA1 PRO 248 HG3 0.06 0.20 0.04 -0.04 2.03 2.28 2dvzA1 PRO 248 HD2 0.02 -0.11 0.21 -0.04 3.68 3.76 2dvzA1 PRO 248 HD3 0.07 0.30 0.30 -0.04 3.65 4.28 2dvzA1 LYS 249 H -0.15 0.51 0.03 -0.55 8.42 8.26 2dvzA1 LYS 249 HA -0.03 -0.04 0.34 -0.75 4.32 3.84 2dvzA1 LYS 249 HB2 -0.10 -0.01 -0.30 -0.04 1.87 1.42 2dvzA1 LYS 249 HB3 -0.09 0.02 0.08 -0.04 1.79 1.76 2dvzA1 LYS 249 HG2 -0.05 0.02 0.00 -0.04 1.46 1.39 2dvzA1 LYS 249 HG3 -0.04 -0.06 -0.12 -0.04 1.46 1.20 2dvzA1 LYS 249 HD2 -0.03 -0.10 -0.03 -0.04 1.69 1.49 2dvzA1 LYS 249 HD3 -0.03 0.12 -0.17 -0.04 1.68 1.56 2dvzA1 LYS 249 HE2 -0.03 -0.10 0.01 -0.04 2.99 2.84 2dvzA1 LYS 249 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 2dvzA1 GLY 250 H -0.03 0.12 0.15 -0.55 8.43 8.12 2dvzA1 GLY 250 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.71 2dvzA1 GLY 250 HA3 -0.03 0.16 0.65 -0.51 4.01 4.28 2dvzA1 THR 251 H -0.03 0.37 -0.19 -0.55 8.28 7.88 2dvzA1 THR 251 HA -0.05 0.35 0.52 -0.75 4.39 4.45 2dvzA1 THR 251 HB -0.04 -0.06 0.09 -0.04 4.32 4.26 2dvzA1 THR 251 HG23 -0.13 -0.01 -0.15 -0.04 1.22 0.89 2dvzA1 PRO 252 HA -0.04 0.13 0.30 -0.51 4.44 4.31 2dvzA1 PRO 252 HB2 -0.09 -0.16 -0.05 -0.04 2.28 1.94 2dvzA1 PRO 252 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 2dvzA1 PRO 252 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 2dvzA1 PRO 252 HG3 -0.03 0.08 0.14 -0.04 2.03 2.17 2dvzA1 PRO 252 HD2 -0.12 0.02 0.14 -0.04 3.68 3.67 2dvzA1 PRO 252 HD3 -0.05 0.40 0.35 -0.04 3.65 4.31 2dvzA1 ASP 254 HA -0.02 -0.02 0.33 -0.75 4.63 4.16 2dvzA1 ASP 254 HB2 -0.02 -0.00 0.09 -0.04 2.71 2.74 2dvzA1 ASP 254 HB3 -0.05 -0.03 -0.07 -0.04 2.70 2.51 2dvzA1 VAL 255 H -0.17 0.25 -0.77 -0.55 8.24 7.00 2dvzA1 VAL 255 HA -0.49 0.06 0.45 -0.75 4.13 3.40 2dvzA1 VAL 255 HB -0.30 0.23 0.08 -0.04 2.12 2.10 2dvzA1 VAL 255 HG13 -0.59 -0.02 -0.14 -0.04 0.97 0.18 2dvzA1 VAL 255 HG23 -0.74 0.01 -0.00 -0.04 0.95 0.17 2dvzA1 VAL 256 H -0.12 0.55 0.10 -0.55 8.24 8.22 2dvzA1 VAL 256 HA -0.05 0.04 0.39 -0.75 4.13 3.75 2dvzA1 VAL 256 HB -0.04 -0.05 -0.05 -0.04 2.12 1.94 2dvzA1 VAL 256 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2dvzA1 VAL 256 HG23 -0.05 0.07 -0.04 -0.04 0.95 0.90 2dvzA1 ASN 257 H -0.03 0.18 -0.30 -0.55 8.53 7.83 2dvzA1 ASN 257 HA 0.00 0.03 0.44 -0.75 4.76 4.47 2dvzA1 ASN 257 HB2 -0.01 0.12 0.04 -0.04 2.88 2.99 2dvzA1 ASN 257 HB3 0.00 -0.01 0.02 -0.04 2.79 2.76 2dvzA1 ASN 257 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 2dvzA1 ASN 257 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 2dvzA1 LYS 258 H -0.00 0.50 -0.19 -0.55 8.42 8.17 2dvzA1 LYS 258 HA 0.05 0.02 0.61 -0.75 4.32 4.25 2dvzA1 LYS 258 HB2 0.10 0.10 0.22 -0.04 1.87 2.25 2dvzA1 LYS 258 HB3 0.18 0.02 -0.05 -0.04 1.79 1.91 2dvzA1 LYS 258 HG2 0.08 -0.04 0.04 -0.04 1.46 1.50 2dvzA1 LYS 258 HG3 0.05 -0.05 0.05 -0.04 1.46 1.47 2dvzA1 LYS 258 HD2 0.17 -0.09 -0.09 -0.04 1.69 1.63 2dvzA1 LYS 258 HD3 0.23 0.23 -0.06 -0.04 1.68 2.04 2dvzA1 LYS 258 HE2 0.08 0.07 0.00 -0.04 2.99 3.10 2dvzA1 LYS 258 HE3 0.06 -0.11 -0.01 -0.04 2.99 2.89 2dvzA1 LEU 259 H 0.05 0.63 -0.05 -0.55 8.37 8.46 2dvzA1 LEU 259 HA 0.10 0.06 0.38 -0.75 4.35 4.14 2dvzA1 LEU 259 HB2 0.04 0.08 0.12 -0.04 1.64 1.83 2dvzA1 LEU 259 HB3 0.09 -0.09 -0.07 -0.04 1.64 1.53 2dvzA1 LEU 259 HG 0.14 0.13 0.05 -0.04 1.64 1.91 2dvzA1 LEU 259 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 2dvzA1 LEU 259 HD23 0.18 0.00 -0.03 -0.04 0.89 1.00 2dvzA1 ARG 260 H 0.03 0.59 -0.12 -0.55 8.46 8.41 2dvzA1 ARG 260 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 2dvzA1 ARG 260 HB2 0.02 0.15 0.12 -0.04 1.90 2.14 2dvzA1 ARG 260 HB3 0.02 -0.00 0.08 -0.04 1.80 1.85 2dvzA1 ARG 260 HG2 0.02 -0.10 0.00 -0.04 1.67 1.55 2dvzA1 ARG 260 HG3 0.01 0.19 -0.00 -0.04 1.67 1.82 2dvzA1 ARG 260 HD2 0.00 -0.08 0.03 -0.04 3.22 3.14 2dvzA1 ARG 260 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2dvzA1 ASP 261 H 0.03 0.55 -0.21 -0.55 8.40 8.22 2dvzA1 ASP 261 HA 0.02 -0.02 0.49 -0.75 4.63 4.36 2dvzA1 ASP 261 HB2 0.03 0.26 0.21 -0.04 2.71 3.17 2dvzA1 ASP 261 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.61 2dvzA1 ALA 262 H 0.04 0.49 -0.23 -0.55 8.40 8.15 2dvzA1 ALA 262 HA 0.01 0.02 0.49 -0.75 4.34 4.11 2dvzA1 ALA 262 HB3 0.03 0.04 -0.00 -0.04 1.41 1.44 2dvzA1 ALA 263 H 0.05 0.50 -0.23 -0.55 8.40 8.17 2dvzA1 ALA 263 HA -0.05 0.03 0.49 -0.75 4.34 4.06 2dvzA1 ALA 263 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 2dvzA1 VAL 264 H 0.02 0.67 -0.06 -0.55 8.24 8.31 2dvzA1 VAL 264 HA -0.00 0.00 0.36 -0.75 4.13 3.74 2dvzA1 VAL 264 HB 0.01 0.10 0.19 -0.04 2.12 2.38 2dvzA1 VAL 264 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2dvzA1 VAL 264 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 2dvzA1 VAL 265 H -0.00 0.55 -0.17 -0.55 8.24 8.07 2dvzA1 VAL 265 HA -0.01 -0.00 0.41 -0.75 4.13 3.77 2dvzA1 VAL 265 HB -0.01 0.11 0.16 -0.04 2.12 2.34 2dvzA1 VAL 265 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2dvzA1 VAL 265 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 2dvzA1 ALA 266 H -0.04 0.56 -0.19 -0.55 8.40 8.19 2dvzA1 ALA 266 HA -0.05 -0.03 0.47 -0.75 4.34 3.97 2dvzA1 ALA 266 HB3 -0.10 0.03 0.19 -0.04 1.41 1.48 2dvzA1 LEU 267 H -0.06 0.68 -0.13 -0.55 8.37 8.31 2dvzA1 LEU 267 HA -0.06 -0.01 0.53 -0.75 4.35 4.07 2dvzA1 LEU 267 HB2 -0.02 0.11 0.03 -0.04 1.64 1.72 2dvzA1 LEU 267 HB3 -0.01 -0.08 0.07 -0.04 1.64 1.58 2dvzA1 LEU 267 HG -0.12 0.13 0.06 -0.04 1.64 1.66 2dvzA1 LEU 267 HD13 0.03 -0.05 -0.04 -0.04 0.93 0.83 2dvzA1 LEU 267 HD23 -0.10 -0.04 -0.01 -0.04 0.89 0.70 2dvzA1 LYS 268 H -0.02 0.43 -0.37 -0.55 8.42 7.90 2dvzA1 LYS 268 HA -0.01 0.08 0.80 -0.75 4.32 4.44 2dvzA1 LYS 268 HB2 -0.01 0.06 0.03 -0.04 1.87 1.91 2dvzA1 LYS 268 HB3 -0.01 -0.12 0.15 -0.04 1.79 1.77 2dvzA1 LYS 268 HG2 -0.01 0.49 0.14 -0.04 1.46 2.04 2dvzA1 LYS 268 HG3 -0.01 -0.10 0.01 -0.04 1.46 1.32 2dvzA1 LYS 268 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 2dvzA1 LYS 268 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 2dvzA1 LYS 268 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2dvzA1 LYS 268 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 2dvzA1 ASP 269 H -0.03 0.43 -0.25 -0.55 8.40 8.00 2dvzA1 ASP 269 HA -0.02 0.13 0.63 -0.75 4.63 4.62 2dvzA1 ASP 269 HB2 -0.03 0.10 0.19 -0.04 2.71 2.93 2dvzA1 ASP 269 HB3 -0.04 0.16 0.29 -0.04 2.70 3.08 2dvzA1 PRO 270 HA -0.01 0.10 0.24 -0.51 4.44 4.27 2dvzA1 PRO 270 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.26 2dvzA1 PRO 270 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 2dvzA1 PRO 270 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 2dvzA1 PRO 270 HG3 -0.01 0.13 0.15 -0.04 2.03 2.26 2dvzA1 PRO 270 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 2dvzA1 PRO 270 HD3 -0.01 0.24 0.35 -0.04 3.65 4.19 2dvzA1 LYS 271 H -0.02 0.15 -0.16 -0.55 8.42 7.84 2dvzA1 LYS 271 HA -0.02 0.07 0.57 -0.75 4.32 4.19 2dvzA1 LYS 271 HB2 -0.02 0.06 0.02 -0.04 1.87 1.89 2dvzA1 LYS 271 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2dvzA1 LYS 271 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.36 2dvzA1 LYS 271 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 2dvzA1 LYS 271 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 2dvzA1 LYS 271 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2dvzA1 LYS 271 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 2dvzA1 LYS 271 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 2dvzA1 VAL 272 H -0.03 0.24 -0.25 -0.55 8.24 7.66 2dvzA1 VAL 272 HA -0.04 0.03 0.49 -0.75 4.13 3.86 2dvzA1 VAL 272 HB -0.04 0.24 0.20 -0.04 2.12 2.48 2dvzA1 VAL 272 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.65 2dvzA1 VAL 272 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.85 2dvzA1 ILE 273 H -0.02 0.65 -0.03 -0.55 8.25 8.29 2dvzA1 ILE 273 HA -0.00 0.04 0.47 -0.75 4.18 3.93 2dvzA1 ILE 273 HB -0.01 0.03 0.08 -0.04 1.89 1.95 2dvzA1 ILE 273 HG12 0.01 -0.02 0.07 -0.04 1.49 1.50 2dvzA1 ILE 273 HG13 -0.01 0.12 -0.09 -0.04 1.21 1.19 2dvzA1 ILE 273 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2dvzA1 ILE 273 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 2dvzA1 LYS 274 H -0.01 0.52 -0.21 -0.55 8.42 8.17 2dvzA1 LYS 274 HA -0.01 -0.00 0.40 -0.75 4.32 3.96 2dvzA1 LYS 274 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 2dvzA1 LYS 274 HB3 -0.02 0.07 0.16 -0.04 1.79 1.96 2dvzA1 LYS 274 HG2 -0.02 0.00 -0.19 -0.04 1.46 1.21 2dvzA1 LYS 274 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.38 2dvzA1 LYS 274 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 2dvzA1 LYS 274 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 2dvzA1 LYS 274 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2dvzA1 LYS 274 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2dvzA1 ALA 275 H -0.02 0.56 -0.08 -0.55 8.40 8.31 2dvzA1 ALA 275 HA -0.03 -0.01 0.45 -0.75 4.34 4.00 2dvzA1 ALA 275 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2dvzA1 LEU 276 H -0.02 0.65 -0.22 -0.55 8.37 8.23 2dvzA1 LEU 276 HA -0.02 -0.07 0.35 -0.75 4.35 3.85 2dvzA1 LEU 276 HB2 0.01 0.19 0.11 -0.04 1.64 1.91 2dvzA1 LEU 276 HB3 0.03 -0.09 -0.27 -0.04 1.64 1.26 2dvzA1 LEU 276 HG -0.02 0.15 -0.02 -0.04 1.64 1.71 2dvzA1 LEU 276 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 2dvzA1 LEU 276 HD23 0.01 -0.04 -0.14 -0.04 0.89 0.68 2dvzA1 ASP 277 H -0.00 0.65 0.00 -0.55 8.40 8.50 2dvzA1 ASP 277 HA -0.01 0.13 0.62 -0.75 4.63 4.62 2dvzA1 ASP 277 HB2 0.01 0.12 0.18 -0.04 2.71 2.97 2dvzA1 ASP 277 HB3 -0.01 0.05 0.18 -0.04 2.70 2.88 2dvzA1 ASP 278 H -0.03 0.81 -0.04 -0.55 8.40 8.60 2dvzA1 ASP 278 HA -0.05 -0.03 0.36 -0.75 4.63 4.16 2dvzA1 ASP 278 HB2 -0.04 0.09 0.10 -0.04 2.71 2.82 2dvzA1 ASP 278 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.60 2dvzA1 GLN 279 H -0.06 0.36 -0.34 -0.55 8.47 7.88 2dvzA1 GLN 279 HA -0.08 0.13 0.54 -0.75 4.36 4.19 2dvzA1 GLN 279 HB2 -0.08 -0.13 0.09 -0.04 2.15 1.99 2dvzA1 GLN 279 HB3 -0.06 0.07 0.05 -0.04 2.02 2.04 2dvzA1 GLN 279 HG2 -0.06 0.24 0.14 -0.04 2.40 2.68 2dvzA1 GLN 279 HG3 -0.09 -0.09 -0.42 -0.04 2.39 1.76 2dvzA1 GLN 279 HE21 -0.06 -0.09 -0.20 -0.04 6.97 6.59 2dvzA1 GLN 279 HE22 -0.06 0.10 -0.14 -0.04 7.69 7.56 2dvzA1 GLY 280 H -0.14 0.36 -0.17 -0.55 8.43 7.93 2dvzA1 GLY 280 HA2 -0.36 0.03 0.27 -0.51 4.01 3.44 2dvzA1 GLY 280 HA3 -0.30 0.08 0.78 -0.51 4.01 4.06 2dvzA1 SER 281 H -0.13 0.68 0.27 -0.55 8.46 8.74 2dvzA1 SER 281 HA -0.15 0.16 0.97 -0.75 4.49 4.72 2dvzA1 SER 281 HB2 0.02 -0.02 -0.04 -0.04 3.95 3.86 2dvzA1 SER 281 HB3 0.12 -0.02 0.01 -0.04 3.93 4.01 2dvzA1 ALA 282 H 0.27 0.55 0.29 -0.55 8.40 8.96 2dvzA1 ALA 282 HA 0.15 0.17 0.73 -0.75 4.34 4.63 2dvzA1 ALA 282 HB3 0.35 0.00 -0.02 -0.04 1.41 1.70 2dvzA1 PRO 283 HA 0.08 0.14 0.52 -0.51 4.44 4.67 2dvzA1 PRO 283 HB2 0.03 0.09 -0.05 -0.04 2.28 2.30 2dvzA1 PRO 283 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2dvzA1 PRO 283 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 2dvzA1 PRO 283 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 2dvzA1 PRO 283 HD2 0.08 0.08 0.23 -0.04 3.68 4.03 2dvzA1 PRO 283 HD3 0.06 0.12 0.14 -0.04 3.65 3.93 2dvzA1 SER 284 H 0.06 0.64 0.17 -0.55 8.46 8.79 2dvzA1 SER 284 HA 0.02 0.16 0.79 -0.75 4.49 4.71 2dvzA1 SER 284 HB2 0.03 -0.05 -0.14 -0.04 3.95 3.75 2dvzA1 SER 284 HB3 -0.03 0.15 -0.12 -0.04 3.93 3.88 2dvzA1 GLY 285 H -0.00 0.77 0.34 -0.55 8.43 8.99 2dvzA1 GLY 285 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 2dvzA1 GLY 285 HA3 0.01 0.08 0.48 -0.51 4.01 4.07 2dvzA1 ASN 286 H -0.07 -0.04 -0.09 -0.55 8.53 7.78 2dvzA1 ASN 286 HA -0.02 0.18 0.49 -0.75 4.76 4.66 2dvzA1 ASN 286 HB2 -0.02 -0.12 0.12 -0.04 2.88 2.82 2dvzA1 ASN 286 HB3 -0.03 0.09 -0.01 -0.04 2.79 2.79 2dvzA1 ASN 286 HD21 -0.07 -0.03 -0.22 -0.04 7.03 6.67 2dvzA1 ASN 286 HD22 -0.04 0.08 -0.16 -0.04 7.74 7.58 2dvzA1 THR 287 H -0.01 0.03 0.14 -0.55 8.28 7.89 2dvzA1 THR 287 HA -0.00 0.33 0.45 -0.75 4.39 4.41 2dvzA1 THR 287 HB 0.00 0.07 0.14 -0.04 4.32 4.49 2dvzA1 THR 287 HG23 -0.00 0.04 0.04 -0.04 1.22 1.25 2dvzA1 PRO 288 HA 0.07 0.03 0.12 -0.51 4.44 4.15 2dvzA1 PRO 288 HB2 0.01 -0.09 0.06 -0.04 2.28 2.21 2dvzA1 PRO 288 HB3 0.02 0.35 0.06 -0.04 2.02 2.41 2dvzA1 PRO 288 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 2dvzA1 PRO 288 HG3 0.01 0.25 0.16 -0.04 2.03 2.41 2dvzA1 PRO 288 HD2 0.00 -0.00 0.22 -0.04 3.68 3.86 2dvzA1 PRO 288 HD3 0.01 0.27 0.23 -0.04 3.65 4.12 2dvzA1 GLU 289 H 0.01 0.15 -0.20 -0.55 8.60 8.01 2dvzA1 GLU 289 HA -0.01 0.13 0.34 -0.75 4.29 3.99 2dvzA1 GLU 289 HB2 -0.00 -0.03 -0.01 -0.04 2.09 2.01 2dvzA1 GLU 289 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.97 2dvzA1 GLU 289 HG2 -0.01 0.04 0.00 -0.04 2.34 2.34 2dvzA1 GLU 289 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 2dvzA1 GLU 290 H 0.01 0.09 -0.28 -0.55 8.60 7.87 2dvzA1 GLU 290 HA 0.00 0.11 0.50 -0.75 4.29 4.15 2dvzA1 GLU 290 HB2 0.00 -0.06 0.15 -0.04 2.09 2.14 2dvzA1 GLU 290 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 2dvzA1 GLU 290 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2dvzA1 GLU 290 HG3 0.00 -0.04 0.01 -0.04 2.34 2.26 2dvzA1 PHE 291 H 0.09 0.61 -0.23 -0.55 8.34 8.26 2dvzA1 PHE 291 HA -0.29 0.01 0.39 -0.75 4.62 3.97 2dvzA1 PHE 291 HB2 -0.19 -0.08 -0.09 -0.04 3.15 2.75 2dvzA1 PHE 291 HB3 -0.17 0.21 -0.06 -0.04 3.06 3.00 2dvzA1 PHE 291 HD2 -0.47 -0.00 -0.11 -0.04 7.28 6.65 2dvzA1 PHE 291 HE2 -1.29 0.05 -0.22 -0.04 7.38 5.88 2dvzA1 PHE 291 HZ -0.45 -0.04 -0.22 -0.04 7.32 6.58 2dvzA1 ALA 292 H -0.04 0.57 -0.12 -0.55 8.40 8.26 2dvzA1 ALA 292 HA -0.26 0.03 0.34 -0.75 4.34 3.69 2dvzA1 ALA 292 HB3 -0.07 0.04 0.08 -0.04 1.41 1.41 2dvzA1 LYS 293 H -0.04 0.39 -0.46 -0.55 8.42 7.76 2dvzA1 LYS 293 HA -0.01 0.03 0.49 -0.75 4.32 4.07 2dvzA1 LYS 293 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 2dvzA1 LYS 293 HB3 0.00 0.15 0.17 -0.04 1.79 2.07 2dvzA1 LYS 293 HG2 0.03 0.01 -0.21 -0.04 1.46 1.24 2dvzA1 LYS 293 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 2dvzA1 LYS 293 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 2dvzA1 LYS 293 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2dvzA1 LYS 293 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2dvzA1 LYS 293 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dvzA1 GLU 294 H -0.03 0.45 -0.09 -0.55 8.60 8.39 2dvzA1 GLU 294 HA 0.14 0.02 0.50 -0.75 4.29 4.20 2dvzA1 GLU 294 HB2 -0.17 0.10 0.16 -0.04 2.09 2.14 2dvzA1 GLU 294 HB3 0.06 -0.05 -0.03 -0.04 1.99 1.93 2dvzA1 GLU 294 HG2 0.09 -0.01 0.00 -0.04 2.34 2.38 2dvzA1 GLU 294 HG3 0.02 0.14 0.05 -0.04 2.34 2.51 2dvzA1 ILE 295 H -0.23 0.68 -0.13 -0.55 8.25 8.02 2dvzA1 ILE 295 HA 0.39 -0.01 0.29 -0.75 4.18 4.10 2dvzA1 ILE 295 HB -0.24 0.10 0.09 -0.04 1.89 1.79 2dvzA1 ILE 295 HG12 -0.36 -0.04 -0.12 -0.04 1.49 0.93 2dvzA1 ILE 295 HG13 -1.21 -0.00 -0.09 -0.04 1.21 -0.14 2dvzA1 ILE 295 HG23 0.03 0.01 -0.25 -0.04 0.93 0.67 2dvzA1 ILE 295 HD13 -0.97 -0.01 -0.20 -0.04 0.88 -0.34 2dvzA1 LYS 296 H 0.01 0.56 -0.17 -0.55 8.42 8.26 2dvzA1 LYS 296 HA 0.08 -0.01 0.44 -0.75 4.32 4.08 2dvzA1 LYS 296 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 2dvzA1 LYS 296 HB3 0.03 0.11 0.17 -0.04 1.79 2.06 2dvzA1 LYS 296 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.40 2dvzA1 LYS 296 HG3 0.07 -0.01 -0.19 -0.04 1.46 1.28 2dvzA1 LYS 296 HD2 -0.03 -0.04 0.07 -0.04 1.69 1.65 2dvzA1 LYS 296 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 2dvzA1 LYS 296 HE2 0.06 -0.01 -0.00 -0.04 2.99 2.99 2dvzA1 LYS 296 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2dvzA1 GLU 297 H 0.12 0.63 -0.10 -0.55 8.60 8.69 2dvzA1 GLU 297 HA 0.14 -0.02 0.50 -0.75 4.29 4.16 2dvzA1 GLU 297 HB2 0.16 0.13 0.22 -0.04 2.09 2.56 2dvzA1 GLU 297 HB3 0.10 -0.04 0.00 -0.04 1.99 2.02 2dvzA1 GLU 297 HG2 0.07 -0.05 0.04 -0.04 2.34 2.36 2dvzA1 GLU 297 HG3 0.08 0.06 0.09 -0.04 2.34 2.52 2dvzA1 GLN 298 H 0.29 0.60 -0.11 -0.55 8.47 8.70 2dvzA1 GLN 298 HA 0.22 0.02 0.37 -0.75 4.36 4.21 2dvzA1 GLN 298 HB2 0.30 0.11 0.14 -0.04 2.15 2.65 2dvzA1 GLN 298 HB3 0.09 -0.05 0.04 -0.04 2.02 2.06 2dvzA1 GLN 298 HG2 0.32 0.14 0.04 -0.04 2.40 2.85 2dvzA1 GLN 298 HG3 -0.41 -0.12 -0.02 -0.04 2.39 1.81 2dvzA1 GLN 298 HE21 -0.35 0.10 -0.02 -0.04 6.97 6.65 2dvzA1 GLN 298 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.57 2dvzA1 TYR 299 H 0.35 0.63 -0.03 -0.55 8.29 8.69 2dvzA1 TYR 299 HA 0.12 0.02 0.52 -0.75 4.56 4.47 2dvzA1 TYR 299 HB2 0.11 0.07 0.15 -0.04 3.06 3.35 2dvzA1 TYR 299 HB3 0.09 0.05 0.21 -0.04 2.98 3.30 2dvzA1 TYR 299 HD2 0.06 0.04 -0.09 -0.04 7.15 7.12 2dvzA1 TYR 299 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 2dvzA1 ASP 300 H 0.30 0.73 -0.09 -0.55 8.40 8.79 2dvzA1 ASP 300 HA 0.14 -0.01 0.44 -0.75 4.63 4.44 2dvzA1 ASP 300 HB2 0.18 0.12 0.17 -0.04 2.71 3.13 2dvzA1 ASP 300 HB3 0.13 -0.07 0.02 -0.04 2.70 2.73 2dvzA1 TRP 301 H 0.35 0.57 -0.11 -0.55 7.97 8.23 2dvzA1 TRP 301 HA -0.01 -0.03 0.49 -0.75 4.62 4.32 2dvzA1 TRP 301 HB2 0.01 -0.05 0.11 -0.04 3.23 3.26 2dvzA1 TRP 301 HB3 0.00 0.13 0.21 -0.04 3.23 3.54 2dvzA1 TRP 301 HD1 -0.02 -0.04 0.02 -0.04 7.22 7.14 2dvzA1 TRP 301 HE1 -0.04 0.05 -0.03 -0.04 10.20 10.14 2dvzA1 TRP 301 HE3 -0.06 0.18 0.05 -0.04 7.59 7.73 2dvzA1 TRP 301 HZ2 -0.07 0.05 -0.04 -0.04 7.44 7.33 2dvzA1 TRP 301 HZ3 -0.10 -0.09 -0.04 -0.04 7.13 6.86 2dvzA1 TRP 301 HH2 -0.09 -0.02 -0.03 -0.04 7.19 7.00 2dvzA1 ALA 302 H 0.11 0.63 -0.09 -0.55 8.40 8.51 2dvzA1 ALA 302 HA -0.95 -0.02 0.38 -0.75 4.34 3.00 2dvzA1 ALA 302 HB3 -0.16 0.02 -0.04 -0.04 1.41 1.18 2dvzA1 GLN 303 H -0.25 0.49 -0.12 -0.55 8.47 8.05 2dvzA1 GLN 303 HA -0.22 0.02 0.53 -0.75 4.36 3.93 2dvzA1 GLN 303 HB2 -0.11 0.11 0.19 -0.04 2.15 2.30 2dvzA1 GLN 303 HB3 -0.12 -0.09 0.05 -0.04 2.02 1.83 2dvzA1 GLN 303 HG2 -0.52 0.24 0.11 -0.04 2.40 2.20 2dvzA1 GLN 303 HG3 -0.16 -0.10 0.01 -0.04 2.39 2.10 2dvzA1 GLN 303 HE21 -0.24 0.06 -0.16 -0.04 6.97 6.60 2dvzA1 GLN 303 HE22 -0.63 0.05 -0.10 -0.04 7.69 6.98 2dvzA1 ASP 304 H -0.15 0.57 -0.07 -0.55 8.40 8.20 2dvzA1 ASP 304 HA -0.11 -0.12 0.41 -0.75 4.63 4.06 2dvzA1 ASP 304 HB2 -0.04 -0.02 0.15 -0.04 2.71 2.75 2dvzA1 ASP 304 HB3 -0.17 0.15 0.27 -0.04 2.70 2.90 2dvzA1 VAL 305 H -0.53 0.56 0.05 -0.55 8.24 7.77 2dvzA1 VAL 305 HA -0.27 -0.06 0.26 -0.75 4.13 3.31 2dvzA1 VAL 305 HB -0.85 0.01 0.10 -0.04 2.12 1.34 2dvzA1 VAL 305 HG13 -0.35 -0.00 -0.18 -0.04 0.97 0.40 2dvzA1 VAL 305 HG23 -1.01 0.01 0.02 -0.04 0.95 -0.08 2dvzA1 VAL 306 H -0.33 0.48 -0.15 -0.55 8.24 7.70 2dvzA1 VAL 306 HA -0.19 0.13 0.50 -0.75 4.13 3.81 2dvzA1 VAL 306 HB -0.20 0.05 0.18 -0.04 2.12 2.11 2dvzA1 VAL 306 HG13 -0.13 -0.00 -0.10 -0.04 0.97 0.70 2dvzA1 VAL 306 HG23 -0.25 -0.02 0.02 -0.04 0.95 0.65 2dvzA1 LYS 307 H -0.16 0.49 0.05 -0.55 8.42 8.25 2dvzA1 LYS 307 HA -0.09 -0.02 0.40 -0.75 4.32 3.86 2dvzA1 LYS 307 HB2 -0.10 0.27 0.26 -0.04 1.87 2.26 2dvzA1 LYS 307 HB3 -0.07 -0.14 0.04 -0.04 1.79 1.58 2dvzA1 LYS 307 HG2 -0.07 -0.10 0.06 -0.04 1.46 1.31 2dvzA1 LYS 307 HG3 -0.08 -0.03 0.03 -0.04 1.46 1.35 2dvzA1 LYS 307 HD2 -0.13 -0.02 0.07 -0.04 1.69 1.56 2dvzA1 LYS 307 HD3 -0.14 0.01 0.21 -0.04 1.68 1.72 2dvzA1 LYS 307 HE2 -0.09 -0.01 0.09 -0.04 2.99 2.94 2dvzA1 LYS 307 HE3 -0.13 0.04 0.18 -0.04 2.99 3.04 2dvzA1 LYS 308 H -0.09 0.13 0.21 -0.55 8.42 8.12 2dvzA1 LYS 308 HA -0.05 -0.00 0.72 -0.75 4.32 4.23 2dvzA1 LYS 308 HB2 -0.07 0.13 0.08 -0.04 1.87 1.97 2dvzA1 LYS 308 HB3 -0.05 -0.11 0.13 -0.04 1.79 1.72 2dvzA1 LYS 308 HG2 -0.05 0.01 0.08 -0.04 1.46 1.47 2dvzA1 LYS 308 HG3 -0.03 -0.06 0.05 -0.04 1.46 1.38 2dvzA1 LYS 308 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.63 2dvzA1 LYS 308 HD3 -0.04 0.08 -0.07 -0.04 1.68 1.61 2dvzA1 LYS 308 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 2dvzA1 LYS 308 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 2dvzA1 GLN 309 H -0.05 0.01 0.06 -0.55 8.47 7.95 2dvzA1 GLN 309 HA -0.05 -0.08 0.30 -0.75 4.36 3.78 2dvzA1 GLN 309 HB2 -0.11 0.45 0.06 -0.04 2.15 2.51 2dvzA1 GLN 309 HB3 -0.07 -0.04 0.11 -0.04 2.02 1.98 2dvzA1 GLN 309 HG2 -0.04 -0.08 -0.07 -0.04 2.40 2.17 2dvzA1 GLN 309 HG3 -0.07 -0.04 -0.52 -0.04 2.39 1.72 2dvzA1 GLN 309 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.85 2dvzA1 GLN 309 HE22 -0.02 -0.06 -0.09 -0.04 7.69 7.48 2dvzA1 ASN 310 H -0.07 0.30 -0.89 -0.55 8.53 7.32 2dvzA1 ASN 310 HA -0.06 0.09 0.22 -0.75 4.76 4.26 2dvzA1 ASN 310 HB2 -0.04 -0.11 -0.16 -0.04 2.88 2.54 2dvzA1 ASN 310 HB3 -0.04 0.10 -0.23 -0.04 2.79 2.58 2dvzA1 ASN 310 HD21 -0.02 -0.06 0.05 -0.04 7.03 6.95 2dvzA1 ASN 310 HD22 -0.02 0.04 0.04 -0.04 7.74 7.75 2dvzA1 ILE 311 H -0.11 0.43 -0.16 -0.55 8.25 7.87 2dvzA1 ILE 311 HA -0.08 0.10 0.92 -0.75 4.18 4.36 2dvzA1 ILE 311 HB -0.16 0.09 -0.01 -0.04 1.89 1.77 2dvzA1 ILE 311 HG12 -0.08 0.03 -0.08 -0.04 1.49 1.31 2dvzA1 ILE 311 HG13 -0.08 0.20 -0.20 -0.04 1.21 1.08 2dvzA1 ILE 311 HG23 -0.16 -0.03 -0.24 -0.04 0.93 0.46 2dvzA1 ILE 311 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.68 2dvzA1 LYS 312 H -0.07 0.21 0.07 -0.55 8.42 8.07 2dvzA1 LYS 312 HA -0.08 0.04 0.40 -0.75 4.32 3.93 2dvzA1 LYS 312 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 2dvzA1 LYS 312 HB3 -0.02 0.08 -0.02 -0.04 1.79 1.79 2dvzA1 LYS 312 HG2 -0.04 0.02 -0.08 -0.04 1.46 1.32 2dvzA1 LYS 312 HG3 -0.03 0.07 0.07 -0.04 1.46 1.53 2dvzA1 LYS 312 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2dvzA1 LYS 312 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 2dvzA1 LYS 312 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2dvzA1 LYS 312 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.87 2dvzA1 LEU 313 H -0.08 0.08 0.21 -0.55 8.37 8.03 2dvzA1 LEU 313 HA -0.25 0.20 0.88 -0.75 4.35 4.42 2dvzA1 LEU 313 HB2 -0.07 -0.03 0.13 -0.04 1.64 1.63 2dvzA1 LEU 313 HB3 -0.03 0.06 0.06 -0.04 1.64 1.69 2dvzA1 LEU 313 HG -0.21 0.16 -0.08 -0.04 1.64 1.47 2dvzA1 LEU 313 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.69 2dvzA1 LEU 313 HD23 -0.57 -0.00 -0.24 -0.04 0.89 0.04 2dvzA1 ASP 314 H 0.00 0.10 0.06 -0.55 8.40 8.01 2dvzA1 ASP 314 HA 0.08 0.23 0.25 -0.75 4.63 4.44 2dvzA1 ASP 314 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 2dvzA1 ASP 314 HB3 0.06 0.04 0.01 -0.04 2.70 2.77