============================================================================= 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 14 1.040 28.991 35.287 33.490 -99.200 -91.000 TRP6 14 1.020 26.845 36.273 33.680 -99.200 -91.000 HIS 20 0.900 23.603 27.260 27.947 -99.200 -91.000 TYR 24 0.840 21.289 31.233 30.779 -99.200 -91.000 PHE 33 1.000 12.854 44.448 24.658 -99.200 -91.000 PHE 36 1.000 9.262 44.998 34.725 -99.200 -91.000 TYR 42 0.840 14.865 53.541 26.751 -99.200 -91.000 PHE 43 1.000 16.277 47.822 22.961 -99.200 -91.000 HIS 45 0.900 13.577 52.706 13.815 -99.200 -91.000 PHE 46 1.000 16.963 46.074 18.362 -99.200 -91.000 HIS 50 0.900 10.564 32.891 21.882 -99.200 -91.000 HIS 58 0.900 20.969 45.122 21.967 -99.200 -91.000 HIS 72 0.900 38.109 43.214 32.496 -99.200 -91.000 HIS 87 0.900 23.693 51.055 27.549 -99.200 -91.000 HIS 89 0.900 27.917 61.091 28.102 -99.200 -91.000 PHE 98 1.000 20.950 51.267 32.769 -99.200 -91.000 HIS 103 0.900 12.306 41.057 38.736 -99.200 -91.000 HIS 112 0.900 17.216 29.007 30.985 -99.200 -91.000 PHE 117 1.000 19.028 33.438 41.356 -99.200 -91.000 HIS 122 0.900 17.965 36.747 44.618 -99.200 -91.000 PHE 128 1.000 28.041 41.268 37.466 -99.200 -91.000 TYR 140 0.840 21.852 59.614 32.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d5xA1 VAL 1 HA 0.01 -0.08 0.24 -0.75 4.13 3.55 2d5xA1 VAL 1 HB 0.00 -0.00 0.07 -0.04 2.12 2.15 2d5xA1 VAL 1 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.92 2d5xA1 VAL 1 HG23 0.01 0.08 -0.03 -0.04 0.95 0.95 2d5xA1 LEU 2 H 0.02 0.10 0.08 -0.55 8.37 8.03 2d5xA1 LEU 2 HA 0.02 0.04 0.38 -0.75 4.35 4.03 2d5xA1 LEU 2 HB2 0.02 0.01 0.02 -0.04 1.64 1.66 2d5xA1 LEU 2 HB3 0.03 -0.12 0.04 -0.04 1.64 1.55 2d5xA1 LEU 2 HG 0.06 0.04 0.03 -0.04 1.64 1.72 2d5xA1 LEU 2 HD13 0.13 -0.00 -0.04 -0.04 0.93 0.98 2d5xA1 LEU 2 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 2d5xA1 SER 3 H 0.01 0.05 0.17 -0.55 8.46 8.14 2d5xA1 SER 3 HA 0.00 0.23 0.58 -0.75 4.49 4.55 2d5xA1 SER 3 HB2 -0.00 0.01 0.19 -0.04 3.95 4.11 2d5xA1 SER 3 HB3 0.00 0.14 0.17 -0.04 3.93 4.20 2d5xA1 ALA 4 H -0.00 0.21 0.17 -0.55 8.40 8.23 2d5xA1 ALA 4 HA -0.01 0.15 0.46 -0.75 4.34 4.18 2d5xA1 ALA 4 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2d5xA1 ALA 5 H -0.00 0.10 -0.09 -0.55 8.40 7.86 2d5xA1 ALA 5 HA -0.01 0.11 0.43 -0.75 4.34 4.12 2d5xA1 ALA 5 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2d5xA1 ASP 6 H 0.00 0.05 -0.29 -0.55 8.40 7.61 2d5xA1 ASP 6 HA 0.00 0.06 0.52 -0.75 4.63 4.46 2d5xA1 ASP 6 HB2 0.01 0.06 0.11 -0.04 2.71 2.86 2d5xA1 ASP 6 HB3 0.02 0.08 0.03 -0.04 2.70 2.79 2d5xA1 LYS 7 H -0.01 0.59 -0.16 -0.55 8.42 8.29 2d5xA1 LYS 7 HA -0.04 0.04 0.42 -0.75 4.32 3.98 2d5xA1 LYS 7 HB2 -0.02 0.10 0.13 -0.04 1.87 2.04 2d5xA1 LYS 7 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 2d5xA1 LYS 7 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.35 2d5xA1 LYS 7 HG3 -0.00 0.18 -0.10 -0.04 1.46 1.49 2d5xA1 LYS 7 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.50 2d5xA1 LYS 7 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.49 2d5xA1 LYS 7 HE2 0.00 -0.02 -0.16 -0.04 2.99 2.77 2d5xA1 LYS 7 HE3 0.00 0.33 -0.18 -0.04 2.99 3.10 2d5xA1 THR 8 H -0.01 0.46 -0.21 -0.55 8.28 7.97 2d5xA1 THR 8 HA -0.01 0.04 0.46 -0.75 4.39 4.12 2d5xA1 THR 8 HB -0.01 0.11 0.18 -0.04 4.32 4.56 2d5xA1 THR 8 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 2d5xA1 ASN 9 H -0.01 0.50 -0.09 -0.55 8.53 8.38 2d5xA1 ASN 9 HA 0.00 0.01 0.43 -0.75 4.76 4.46 2d5xA1 ASN 9 HB2 -0.00 0.09 0.20 -0.04 2.88 3.13 2d5xA1 ASN 9 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 2d5xA1 ASN 9 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.83 2d5xA1 ASN 9 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 2d5xA1 VAL 10 H -0.04 0.57 -0.21 -0.55 8.24 8.02 2d5xA1 VAL 10 HA -0.02 0.01 0.43 -0.75 4.13 3.79 2d5xA1 VAL 10 HB -0.16 0.08 0.16 -0.04 2.12 2.15 2d5xA1 VAL 10 HG13 -0.72 -0.01 -0.10 -0.04 0.97 0.10 2d5xA1 VAL 10 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 2d5xA1 LYS 11 H -0.06 0.68 0.02 -0.55 8.42 8.50 2d5xA1 LYS 11 HA -0.00 0.03 0.48 -0.75 4.32 4.08 2d5xA1 LYS 11 HB2 -0.02 0.04 0.17 -0.04 1.87 2.02 2d5xA1 LYS 11 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 2d5xA1 LYS 11 HG2 -0.08 0.05 0.06 -0.04 1.46 1.46 2d5xA1 LYS 11 HG3 -0.08 0.09 0.15 -0.04 1.46 1.58 2d5xA1 LYS 11 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.53 2d5xA1 LYS 11 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.58 2d5xA1 LYS 11 HE2 -0.07 -0.04 0.03 -0.04 2.99 2.87 2d5xA1 LYS 11 HE3 -0.05 -0.08 -0.01 -0.04 2.99 2.82 2d5xA1 ALA 12 H 0.01 0.53 -0.23 -0.55 8.40 8.17 2d5xA1 ALA 12 HA 0.03 0.01 0.40 -0.75 4.34 4.03 2d5xA1 ALA 12 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 2d5xA1 ALA 13 H 0.07 0.68 -0.01 -0.55 8.40 8.59 2d5xA1 ALA 13 HA 0.08 -0.01 0.37 -0.75 4.34 4.03 2d5xA1 ALA 13 HB3 0.14 0.01 0.09 -0.04 1.41 1.60 2d5xA1 TRP 14 H 0.27 0.65 -0.17 -0.55 7.97 8.17 2d5xA1 TRP 14 HA 0.03 -0.02 0.40 -0.75 4.62 4.27 2d5xA1 TRP 14 HB2 -0.10 0.15 0.12 -0.04 3.23 3.35 2d5xA1 TRP 14 HB3 -0.05 0.06 0.02 -0.04 3.23 3.22 2d5xA1 TRP 14 HD1 -0.02 0.03 -0.04 -0.04 7.22 7.15 2d5xA1 TRP 14 HE1 0.02 -0.04 -0.01 -0.04 10.20 10.14 2d5xA1 TRP 14 HE3 0.02 0.02 -0.07 -0.04 7.59 7.51 2d5xA1 TRP 14 HZ2 0.09 0.01 -0.01 -0.04 7.44 7.49 2d5xA1 TRP 14 HZ3 0.18 -0.00 -0.08 -0.04 7.13 7.19 2d5xA1 TRP 14 HH2 0.16 -0.01 -0.05 -0.04 7.19 7.25 2d5xA1 SER 15 H 0.12 0.46 -0.34 -0.55 8.46 8.15 2d5xA1 SER 15 HA 0.03 0.02 0.51 -0.75 4.49 4.30 2d5xA1 SER 15 HB2 0.02 -0.10 0.11 -0.04 3.95 3.94 2d5xA1 SER 15 HB3 0.05 0.09 0.16 -0.04 3.93 4.19 2d5xA1 LYS 16 H 0.02 0.40 -0.21 -0.55 8.42 8.08 2d5xA1 LYS 16 HA 0.00 0.02 0.46 -0.75 4.32 4.06 2d5xA1 LYS 16 HB2 0.03 0.18 0.16 -0.04 1.87 2.20 2d5xA1 LYS 16 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 2d5xA1 LYS 16 HG2 0.03 -0.07 0.02 -0.04 1.46 1.41 2d5xA1 LYS 16 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2d5xA1 LYS 16 HD2 0.03 0.12 0.03 -0.04 1.69 1.84 2d5xA1 LYS 16 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 2d5xA1 LYS 16 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2d5xA1 LYS 16 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2d5xA1 VAL 17 H -0.16 0.33 -0.35 -0.55 8.24 7.51 2d5xA1 VAL 17 HA -0.05 0.00 0.43 -0.75 4.13 3.76 2d5xA1 VAL 17 HB -0.79 0.39 0.12 -0.04 2.12 1.80 2d5xA1 VAL 17 HG13 -0.70 -0.05 -0.16 -0.04 0.97 0.02 2d5xA1 VAL 17 HG23 -0.61 0.02 -0.02 -0.04 0.95 0.29 2d5xA1 GLY 18 H -0.11 0.43 -0.49 -0.55 8.43 7.72 2d5xA1 GLY 18 HA2 -0.09 0.10 0.32 -0.51 4.01 3.83 2d5xA1 GLY 18 HA3 -0.11 -0.02 0.42 -0.51 4.01 3.79 2d5xA1 GLY 19 H -0.37 0.14 0.19 -0.55 8.43 7.85 2d5xA1 GLY 19 HA2 -0.19 0.15 0.68 -0.51 4.01 4.15 2d5xA1 GLY 19 HA3 -0.26 0.01 0.40 -0.51 4.01 3.65 2d5xA1 HIS 20 H -0.38 0.67 -0.40 -0.55 8.41 7.77 2d5xA1 HIS 20 HA -0.36 0.07 0.51 -0.75 4.63 4.09 2d5xA1 HIS 20 HB2 -1.00 0.28 0.11 -0.04 3.26 2.61 2d5xA1 HIS 20 HB3 -1.39 -0.12 0.15 -0.04 3.20 1.80 2d5xA1 HIS 20 HD2 -0.17 0.22 -0.01 -0.04 6.97 6.97 2d5xA1 HIS 20 HE1 -0.08 -0.01 -0.01 -0.04 7.75 7.61 2d5xA1 ALA 21 H -0.26 0.25 -0.33 -0.55 8.40 7.52 2d5xA1 ALA 21 HA -0.26 0.08 0.23 -0.75 4.34 3.64 2d5xA1 ALA 21 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 2d5xA1 GLY 22 H -0.07 0.18 -0.19 -0.55 8.43 7.81 2d5xA1 GLY 22 HA2 0.04 0.19 0.31 -0.51 4.01 4.04 2d5xA1 GLY 22 HA3 -0.00 0.08 0.25 -0.51 4.01 3.83 2d5xA1 GLU 23 H -0.09 0.14 -0.21 -0.55 8.60 7.90 2d5xA1 GLU 23 HA 0.02 0.03 0.41 -0.75 4.29 3.99 2d5xA1 GLU 23 HB2 -0.16 0.16 0.14 -0.04 2.09 2.19 2d5xA1 GLU 23 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 2d5xA1 GLU 23 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2d5xA1 GLU 23 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.27 2d5xA1 TYR 24 H -0.07 0.61 -0.16 -0.55 8.29 8.12 2d5xA1 TYR 24 HA -0.06 0.02 0.39 -0.75 4.56 4.17 2d5xA1 TYR 24 HB2 -0.07 0.09 0.08 -0.04 3.06 3.12 2d5xA1 TYR 24 HB3 -0.04 -0.03 -0.03 -0.04 2.98 2.84 2d5xA1 TYR 24 HD2 -0.27 -0.07 -0.15 -0.04 7.15 6.62 2d5xA1 TYR 24 HE2 -0.58 0.00 -0.04 -0.04 6.85 6.19 2d5xA1 GLY 25 H 0.12 0.64 -0.08 -0.55 8.43 8.57 2d5xA1 GLY 25 HA2 0.11 0.00 0.46 -0.51 4.01 4.07 2d5xA1 GLY 25 HA3 0.10 0.16 0.39 -0.51 4.01 4.16 2d5xA1 ALA 26 H 0.07 0.58 -0.18 -0.55 8.40 8.32 2d5xA1 ALA 26 HA 0.07 0.03 0.46 -0.75 4.34 4.15 2d5xA1 ALA 26 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 2d5xA1 GLU 27 H 0.08 0.58 -0.10 -0.55 8.60 8.61 2d5xA1 GLU 27 HA 0.08 -0.03 0.41 -0.75 4.29 3.99 2d5xA1 GLU 27 HB2 0.11 0.01 0.11 -0.04 2.09 2.27 2d5xA1 GLU 27 HB3 0.09 0.11 0.15 -0.04 1.99 2.30 2d5xA1 GLU 27 HG2 0.02 0.01 -0.19 -0.04 2.34 2.15 2d5xA1 GLU 27 HG3 0.07 -0.07 0.04 -0.04 2.34 2.34 2d5xA1 ALA 28 H 0.04 0.62 -0.17 -0.55 8.40 8.34 2d5xA1 ALA 28 HA -0.03 0.06 0.36 -0.75 4.34 3.97 2d5xA1 ALA 28 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2d5xA1 LEU 29 H -0.04 0.58 -0.18 -0.55 8.37 8.18 2d5xA1 LEU 29 HA -0.42 0.00 0.45 -0.75 4.35 3.63 2d5xA1 LEU 29 HB2 -0.04 0.17 0.18 -0.04 1.64 1.91 2d5xA1 LEU 29 HB3 -0.34 -0.06 -0.02 -0.04 1.64 1.19 2d5xA1 LEU 29 HG -0.04 0.13 0.05 -0.04 1.64 1.75 2d5xA1 LEU 29 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.89 2d5xA1 LEU 29 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.60 2d5xA1 GLU 30 H -0.01 0.52 -0.15 -0.55 8.60 8.40 2d5xA1 GLU 30 HA 0.19 0.03 0.34 -0.75 4.29 4.10 2d5xA1 GLU 30 HB2 0.12 -0.01 0.09 -0.04 2.09 2.26 2d5xA1 GLU 30 HB3 0.08 0.10 0.13 -0.04 1.99 2.26 2d5xA1 GLU 30 HG2 0.10 -0.00 -0.16 -0.04 2.34 2.24 2d5xA1 GLU 30 HG3 0.17 0.04 0.03 -0.04 2.34 2.54 2d5xA1 ARG 31 H -0.02 0.66 -0.14 -0.55 8.46 8.41 2d5xA1 ARG 31 HA -0.00 -0.02 0.43 -0.75 4.34 4.00 2d5xA1 ARG 31 HB2 -0.03 0.13 0.18 -0.04 1.90 2.14 2d5xA1 ARG 31 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 2d5xA1 ARG 31 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 2d5xA1 ARG 31 HG3 -0.01 0.14 0.06 -0.04 1.67 1.82 2d5xA1 ARG 31 HD2 -0.07 0.06 -0.05 -0.04 3.22 3.12 2d5xA1 ARG 31 HD3 -0.08 -0.04 -0.03 -0.04 3.22 3.03 2d5xA1 MET 32 H -0.12 0.56 -0.25 -0.55 8.47 8.11 2d5xA1 MET 32 HA 0.25 -0.00 0.42 -0.75 4.52 4.43 2d5xA1 MET 32 HB2 -0.11 0.03 0.06 -0.04 2.15 2.09 2d5xA1 MET 32 HB3 -0.45 0.12 0.14 -0.04 2.03 1.81 2d5xA1 MET 32 HG2 -0.01 0.01 -0.24 -0.04 2.63 2.36 2d5xA1 MET 32 HG3 0.02 -0.07 -0.09 -0.04 2.56 2.38 2d5xA1 MET 32 HE3 -0.35 0.01 -0.07 -0.04 2.10 1.65 2d5xA1 PHE 33 H -0.27 0.66 -0.05 -0.55 8.34 8.13 2d5xA1 PHE 33 HA 0.05 -0.01 0.23 -0.75 4.62 4.14 2d5xA1 PHE 33 HB2 -0.01 0.09 0.08 -0.04 3.15 3.27 2d5xA1 PHE 33 HB3 0.00 -0.06 -0.02 -0.04 3.06 2.95 2d5xA1 PHE 33 HD2 -0.03 -0.04 -0.19 -0.04 7.28 6.99 2d5xA1 PHE 33 HE2 -0.21 0.00 -0.14 -0.04 7.38 6.99 2d5xA1 PHE 33 HZ -1.64 -0.03 -0.08 -0.04 7.32 5.54 2d5xA1 LEU 34 H 0.11 0.46 -0.27 -0.55 8.37 8.12 2d5xA1 LEU 34 HA 0.06 0.07 0.59 -0.75 4.35 4.31 2d5xA1 LEU 34 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 2d5xA1 LEU 34 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 2d5xA1 LEU 34 HG 0.10 0.12 0.02 -0.04 1.64 1.84 2d5xA1 LEU 34 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2d5xA1 LEU 34 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2d5xA1 GLY 35 H -0.03 0.62 -0.03 -0.55 8.43 8.43 2d5xA1 GLY 35 HA2 -0.29 -0.00 0.43 -0.51 4.01 3.64 2d5xA1 GLY 35 HA3 -0.45 0.02 0.34 -0.51 4.01 3.41 2d5xA1 PHE 36 H 0.07 0.60 -0.29 -0.55 8.34 8.17 2d5xA1 PHE 36 HA 0.04 0.13 0.80 -0.75 4.62 4.84 2d5xA1 PHE 36 HB2 0.03 0.05 0.18 -0.04 3.15 3.37 2d5xA1 PHE 36 HB3 0.04 -0.11 0.09 -0.04 3.06 3.04 2d5xA1 PHE 36 HD2 0.02 0.01 0.00 -0.04 7.28 7.28 2d5xA1 PHE 36 HE2 0.08 -0.01 -0.05 -0.04 7.38 7.36 2d5xA1 PHE 36 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 2d5xA1 PRO 37 HA 0.14 0.27 0.34 -0.51 4.44 4.68 2d5xA1 PRO 37 HB2 0.06 -0.04 -0.01 -0.04 2.28 2.25 2d5xA1 PRO 37 HB3 0.06 0.02 0.11 -0.04 2.02 2.16 2d5xA1 PRO 37 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 2d5xA1 PRO 37 HG3 0.03 0.22 0.04 -0.04 2.03 2.27 2d5xA1 PRO 37 HD2 0.05 0.01 0.09 -0.04 3.68 3.79 2d5xA1 PRO 37 HD3 -0.03 0.32 -0.42 -0.04 3.65 3.48 2d5xA1 THR 38 H 0.14 0.13 -0.29 -0.55 8.28 7.71 2d5xA1 THR 38 HA 0.09 0.07 0.50 -0.75 4.39 4.29 2d5xA1 THR 38 HB 0.11 0.01 0.01 -0.04 4.32 4.40 2d5xA1 THR 38 HG23 0.08 0.00 0.03 -0.04 1.22 1.29 2d5xA1 THR 39 H 0.22 0.65 -0.19 -0.55 8.28 8.41 2d5xA1 THR 39 HA 0.35 0.03 0.30 -0.75 4.39 4.32 2d5xA1 THR 39 HB 0.22 -0.06 0.02 -0.04 4.32 4.47 2d5xA1 THR 39 HG23 0.08 -0.01 0.02 -0.04 1.22 1.27 2d5xA1 LYS 40 H 0.22 0.46 -0.40 -0.55 8.42 8.15 2d5xA1 LYS 40 HA 0.06 0.01 0.33 -0.75 4.32 3.96 2d5xA1 LYS 40 HB2 0.05 0.16 0.10 -0.04 1.87 2.13 2d5xA1 LYS 40 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.67 2d5xA1 LYS 40 HG2 0.05 -0.10 0.04 -0.04 1.46 1.40 2d5xA1 LYS 40 HG3 0.15 0.13 0.15 -0.04 1.46 1.85 2d5xA1 LYS 40 HD2 -0.11 -0.09 -0.00 -0.04 1.69 1.45 2d5xA1 LYS 40 HD3 0.05 0.07 -0.04 -0.04 1.68 1.72 2d5xA1 LYS 40 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2d5xA1 LYS 40 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 2d5xA1 THR 41 H 0.11 0.40 -0.37 -0.55 8.28 7.87 2d5xA1 THR 41 HA -0.05 0.05 0.23 -0.75 4.39 3.87 2d5xA1 THR 41 HB -0.12 -0.03 0.13 -0.04 4.32 4.26 2d5xA1 THR 41 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 2d5xA1 TYR 42 H 0.27 0.38 -0.47 -0.55 8.29 7.92 2d5xA1 TYR 42 HA -0.20 0.13 0.67 -0.75 4.56 4.40 2d5xA1 TYR 42 HB2 -0.05 0.14 0.07 -0.04 3.06 3.18 2d5xA1 TYR 42 HB3 -0.60 -0.05 0.07 -0.04 2.98 2.35 2d5xA1 TYR 42 HD2 -0.06 0.07 0.06 -0.04 7.15 7.18 2d5xA1 TYR 42 HE2 -0.01 0.11 -0.09 -0.04 6.85 6.82 2d5xA1 PHE 43 H 0.07 0.48 -0.35 -0.55 8.34 7.99 2d5xA1 PHE 43 HA -0.28 0.15 0.80 -0.75 4.62 4.54 2d5xA1 PHE 43 HB2 -0.45 0.10 0.12 -0.04 3.15 2.87 2d5xA1 PHE 43 HB3 -0.84 -0.13 0.08 -0.04 3.06 2.13 2d5xA1 PHE 43 HD2 -1.12 0.03 -0.08 -0.04 7.28 6.07 2d5xA1 PHE 43 HE2 -0.43 -0.01 -0.07 -0.04 7.38 6.83 2d5xA1 PHE 43 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.16 2d5xA1 PRO 44 HA -0.10 0.09 0.27 -0.51 4.44 4.19 2d5xA1 PRO 44 HB2 -0.56 -0.01 -0.05 -0.04 2.28 1.62 2d5xA1 PRO 44 HB3 -0.22 0.06 0.08 -0.04 2.02 1.91 2d5xA1 PRO 44 HG2 -0.63 -0.06 0.01 -0.04 2.03 1.30 2d5xA1 PRO 44 HG3 -0.29 0.08 0.01 -0.04 2.03 1.79 2d5xA1 PRO 44 HD2 -0.21 0.23 -0.21 -0.04 3.68 3.46 2d5xA1 PRO 44 HD3 -0.19 0.35 -0.36 -0.04 3.65 3.41 2d5xA1 HIS 45 H -0.03 0.12 -0.32 -0.55 8.41 7.62 2d5xA1 HIS 45 HA 0.07 0.21 0.81 -0.75 4.63 4.96 2d5xA1 HIS 45 HB2 0.11 -0.00 0.05 -0.04 3.26 3.38 2d5xA1 HIS 45 HB3 0.04 -0.02 0.14 -0.04 3.20 3.31 2d5xA1 HIS 45 HD2 0.04 0.01 -0.03 -0.04 6.97 6.96 2d5xA1 HIS 45 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 2d5xA1 PHE 46 H 0.29 0.54 -0.27 -0.55 8.34 8.34 2d5xA1 PHE 46 HA 0.04 0.07 0.84 -0.75 4.62 4.82 2d5xA1 PHE 46 HB2 0.00 0.27 0.04 -0.04 3.15 3.42 2d5xA1 PHE 46 HB3 -0.08 -0.01 -0.28 -0.04 3.06 2.65 2d5xA1 PHE 46 HD2 0.02 -0.08 -0.30 -0.04 7.28 6.88 2d5xA1 PHE 46 HE2 0.04 0.02 -0.10 -0.04 7.38 7.31 2d5xA1 PHE 46 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.23 2d5xA1 ASP 47 H -0.00 0.09 0.10 -0.55 8.40 8.04 2d5xA1 ASP 47 HA 0.03 0.14 0.74 -0.75 4.63 4.78 2d5xA1 ASP 47 HB2 0.00 0.09 0.13 -0.04 2.71 2.90 2d5xA1 ASP 47 HB3 -0.01 -0.13 0.23 -0.04 2.70 2.75 2d5xA1 LEU 48 H -0.01 0.23 0.07 -0.55 8.37 8.11 2d5xA1 LEU 48 HA -0.04 0.15 0.70 -0.75 4.35 4.40 2d5xA1 LEU 48 HB2 -0.14 0.02 0.03 -0.04 1.64 1.51 2d5xA1 LEU 48 HB3 -0.32 0.00 0.10 -0.04 1.64 1.37 2d5xA1 LEU 48 HG -0.14 0.12 -0.18 -0.04 1.64 1.41 2d5xA1 LEU 48 HD13 -0.47 0.03 0.02 -0.04 0.93 0.47 2d5xA1 LEU 48 HD23 -0.71 -0.00 -0.15 -0.04 0.89 -0.01 2d5xA1 SER 49 H 0.01 -0.04 -0.21 -0.55 8.46 7.68 2d5xA1 SER 49 HA 0.05 0.11 0.40 -0.75 4.49 4.30 2d5xA1 SER 49 HB2 0.05 0.04 0.07 -0.04 3.95 4.08 2d5xA1 SER 49 HB3 0.03 0.01 0.08 -0.04 3.93 4.00 2d5xA1 HIS 50 H 0.15 0.11 0.14 -0.55 8.41 8.26 2d5xA1 HIS 50 HA 0.05 0.06 0.40 -0.75 4.63 4.39 2d5xA1 HIS 50 HB2 0.03 0.05 0.12 -0.04 3.26 3.42 2d5xA1 HIS 50 HB3 0.02 -0.00 0.11 -0.04 3.20 3.28 2d5xA1 HIS 50 HD2 0.02 -0.01 -0.16 -0.04 6.97 6.77 2d5xA1 HIS 50 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 2d5xA1 GLY 51 H -0.51 0.16 0.15 -0.55 8.43 7.68 2d5xA1 GLY 51 HA2 -0.31 0.02 0.29 -0.51 4.01 3.50 2d5xA1 GLY 51 HA3 -0.24 0.09 0.37 -0.51 4.01 3.73 2d5xA1 SER 52 H -0.05 0.35 -0.47 -0.55 8.46 7.74 2d5xA1 SER 52 HA -0.02 0.01 0.32 -0.75 4.49 4.06 2d5xA1 SER 52 HB2 0.01 -0.02 -0.06 -0.04 3.95 3.84 2d5xA1 SER 52 HB3 0.02 0.17 0.05 -0.04 3.93 4.13 2d5xA1 ALA 53 H -0.02 0.17 0.21 -0.55 8.40 8.21 2d5xA1 ALA 53 HA -0.01 0.14 0.50 -0.75 4.34 4.22 2d5xA1 ALA 53 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 2d5xA1 GLN 54 H -0.04 0.10 -0.06 -0.55 8.47 7.92 2d5xA1 GLN 54 HA -0.08 0.10 0.37 -0.75 4.36 4.00 2d5xA1 GLN 54 HB2 -0.14 -0.01 0.17 -0.04 2.15 2.14 2d5xA1 GLN 54 HB3 -0.55 0.08 -0.02 -0.04 2.02 1.49 2d5xA1 GLN 54 HG2 -0.51 0.06 0.06 -0.04 2.40 1.97 2d5xA1 GLN 54 HG3 -0.20 -0.05 0.06 -0.04 2.39 2.16 2d5xA1 GLN 54 HE21 -0.23 0.48 0.25 -0.04 6.97 7.43 2d5xA1 GLN 54 HE22 -0.57 -0.03 0.05 -0.04 7.69 7.09 2d5xA1 VAL 55 H 0.08 0.12 -0.27 -0.55 8.24 7.61 2d5xA1 VAL 55 HA 0.27 0.09 0.44 -0.75 4.13 4.17 2d5xA1 VAL 55 HB 0.09 0.02 0.04 -0.04 2.12 2.23 2d5xA1 VAL 55 HG13 0.15 -0.01 -0.07 -0.04 0.97 1.00 2d5xA1 VAL 55 HG23 0.17 0.06 -0.00 -0.04 0.95 1.14 2d5xA1 LYS 56 H 0.05 0.55 -0.21 -0.55 8.42 8.25 2d5xA1 LYS 56 HA 0.05 -0.01 0.40 -0.75 4.32 4.01 2d5xA1 LYS 56 HB2 0.02 0.11 0.12 -0.04 1.87 2.08 2d5xA1 LYS 56 HB3 0.01 -0.05 0.00 -0.04 1.79 1.71 2d5xA1 LYS 56 HG2 -0.01 -0.10 -0.06 -0.04 1.46 1.25 2d5xA1 LYS 56 HG3 -0.02 0.14 -0.16 -0.04 1.46 1.38 2d5xA1 LYS 56 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.62 2d5xA1 LYS 56 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2d5xA1 LYS 56 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2d5xA1 LYS 56 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2d5xA1 ALA 57 H 0.07 0.57 -0.14 -0.55 8.40 8.35 2d5xA1 ALA 57 HA 0.06 0.00 0.40 -0.75 4.34 4.04 2d5xA1 ALA 57 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2d5xA1 HIS 58 H 0.27 0.57 -0.15 -0.55 8.41 8.56 2d5xA1 HIS 58 HA 0.17 0.01 0.34 -0.75 4.63 4.40 2d5xA1 HIS 58 HB2 0.45 0.14 0.14 -0.04 3.26 3.95 2d5xA1 HIS 58 HB3 0.21 0.04 0.06 -0.04 3.20 3.47 2d5xA1 HIS 58 HD2 0.15 0.01 -0.10 -0.04 6.97 6.99 2d5xA1 HIS 58 HE1 0.24 0.02 -0.02 -0.04 7.75 7.94 2d5xA1 GLY 59 H 0.16 0.71 -0.12 -0.55 8.43 8.64 2d5xA1 GLY 59 HA2 0.07 0.00 0.29 -0.51 4.01 3.87 2d5xA1 GLY 59 HA3 0.08 0.08 0.18 -0.51 4.01 3.84 2d5xA1 LYS 60 H 0.05 0.51 -0.22 -0.55 8.42 8.20 2d5xA1 LYS 60 HA 0.03 -0.13 0.60 -0.75 4.32 4.07 2d5xA1 LYS 60 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 2d5xA1 LYS 60 HB3 0.03 0.23 0.18 -0.04 1.79 2.19 2d5xA1 LYS 60 HG2 0.03 -0.03 -0.11 -0.04 1.46 1.30 2d5xA1 LYS 60 HG3 0.01 -0.09 0.06 -0.04 1.46 1.41 2d5xA1 LYS 60 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2d5xA1 LYS 60 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 2d5xA1 LYS 60 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2d5xA1 LYS 60 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2d5xA1 LYS 61 H -0.01 0.42 -0.14 -0.55 8.42 8.14 2d5xA1 LYS 61 HA 0.01 0.01 0.43 -0.75 4.32 4.01 2d5xA1 LYS 61 HB2 -0.25 0.17 0.18 -0.04 1.87 1.93 2d5xA1 LYS 61 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.68 2d5xA1 LYS 61 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2d5xA1 LYS 61 HG3 0.02 0.18 0.07 -0.04 1.46 1.69 2d5xA1 LYS 61 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 2d5xA1 LYS 61 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 2d5xA1 LYS 61 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 2d5xA1 LYS 61 HE3 0.15 -0.01 -0.14 -0.04 2.99 2.95 2d5xA1 VAL 62 H -0.07 0.58 -0.03 -0.55 8.24 8.18 2d5xA1 VAL 62 HA 0.02 0.02 0.47 -0.75 4.13 3.90 2d5xA1 VAL 62 HB 0.05 0.04 0.15 -0.04 2.12 2.32 2d5xA1 VAL 62 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2d5xA1 VAL 62 HG23 0.00 0.06 0.02 -0.04 0.95 1.00 2d5xA1 GLY 63 H 0.09 0.72 -0.11 -0.55 8.43 8.57 2d5xA1 GLY 63 HA2 0.30 0.00 0.39 -0.51 4.01 4.19 2d5xA1 GLY 63 HA3 0.16 0.02 0.04 -0.51 4.01 3.72 2d5xA1 ASP 64 H 0.08 0.65 -0.20 -0.55 8.40 8.38 2d5xA1 ASP 64 HA 0.11 -0.01 0.45 -0.75 4.63 4.43 2d5xA1 ASP 64 HB2 0.05 0.12 0.17 -0.04 2.71 3.00 2d5xA1 ASP 64 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 2d5xA1 ALA 65 H 0.06 0.61 -0.10 -0.55 8.40 8.42 2d5xA1 ALA 65 HA 0.03 0.02 0.49 -0.75 4.34 4.12 2d5xA1 ALA 65 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2d5xA1 LEU 66 H 0.09 0.59 -0.14 -0.55 8.37 8.36 2d5xA1 LEU 66 HA -0.02 0.01 0.44 -0.75 4.35 4.03 2d5xA1 LEU 66 HB2 0.23 0.09 0.11 -0.04 1.64 2.03 2d5xA1 LEU 66 HB3 -0.29 -0.06 -0.01 -0.04 1.64 1.25 2d5xA1 LEU 66 HG 0.07 0.18 0.03 -0.04 1.64 1.89 2d5xA1 LEU 66 HD13 0.27 -0.02 -0.08 -0.04 0.93 1.06 2d5xA1 LEU 66 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 2d5xA1 THR 67 H 0.14 0.58 -0.16 -0.55 8.28 8.30 2d5xA1 THR 67 HA -0.22 0.01 0.47 -0.75 4.39 3.90 2d5xA1 THR 67 HB 0.16 0.11 0.17 -0.04 4.32 4.72 2d5xA1 THR 67 HG23 0.20 -0.02 -0.07 -0.04 1.22 1.29 2d5xA1 LEU 68 H 0.04 0.58 -0.17 -0.55 8.37 8.28 2d5xA1 LEU 68 HA 0.12 0.01 0.46 -0.75 4.35 4.18 2d5xA1 LEU 68 HB2 0.05 0.05 0.12 -0.04 1.64 1.82 2d5xA1 LEU 68 HB3 0.02 0.13 0.15 -0.04 1.64 1.90 2d5xA1 LEU 68 HG -0.03 -0.03 -0.13 -0.04 1.64 1.41 2d5xA1 LEU 68 HD13 0.08 -0.02 0.01 -0.04 0.93 0.97 2d5xA1 LEU 68 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.80 2d5xA1 ALA 69 H 0.01 0.60 -0.13 -0.55 8.40 8.33 2d5xA1 ALA 69 HA 0.08 0.00 0.35 -0.75 4.34 4.02 2d5xA1 ALA 69 HB3 0.11 0.03 0.06 -0.04 1.41 1.56 2d5xA1 VAL 70 H -0.20 0.61 -0.22 -0.55 8.24 7.88 2d5xA1 VAL 70 HA -0.37 -0.04 0.37 -0.75 4.13 3.34 2d5xA1 VAL 70 HB -0.46 0.17 0.12 -0.04 2.12 1.91 2d5xA1 VAL 70 HG13 -0.22 -0.03 -0.11 -0.04 0.97 0.57 2d5xA1 VAL 70 HG23 -1.34 0.04 -0.01 -0.04 0.95 -0.39 2d5xA1 GLY 71 H -0.05 0.42 -0.40 -0.55 8.43 7.86 2d5xA1 GLY 71 HA2 -0.13 0.02 0.56 -0.51 4.01 3.94 2d5xA1 GLY 71 HA3 -0.13 0.02 0.31 -0.51 4.01 3.70 2d5xA1 HIS 72 H 0.03 0.50 -0.54 -0.55 8.41 7.85 2d5xA1 HIS 72 HA -0.02 0.10 0.80 -0.75 4.63 4.76 2d5xA1 HIS 72 HB2 -0.01 0.09 0.04 -0.04 3.26 3.34 2d5xA1 HIS 72 HB3 -0.01 -0.11 0.08 -0.04 3.20 3.12 2d5xA1 HIS 72 HD2 -0.01 -0.07 -0.00 -0.04 6.97 6.84 2d5xA1 HIS 72 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.63 2d5xA1 LEU 73 H -0.03 0.26 -0.12 -0.55 8.37 7.93 2d5xA1 LEU 73 HA 0.06 0.11 0.31 -0.75 4.35 4.07 2d5xA1 LEU 73 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 2d5xA1 LEU 73 HB3 0.01 -0.07 0.07 -0.04 1.64 1.62 2d5xA1 LEU 73 HG -0.08 0.23 0.09 -0.04 1.64 1.85 2d5xA1 LEU 73 HD13 -0.12 -0.04 0.08 -0.04 0.93 0.81 2d5xA1 LEU 73 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2d5xA1 ASP 74 H 0.01 0.09 -0.31 -0.55 8.40 7.64 2d5xA1 ASP 74 HA 0.01 0.14 0.57 -0.75 4.63 4.59 2d5xA1 ASP 74 HB2 0.01 0.01 -0.01 -0.04 2.71 2.68 2d5xA1 ASP 74 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 2d5xA1 ASP 75 H 0.05 0.43 -0.44 -0.55 8.40 7.90 2d5xA1 ASP 75 HA 0.01 0.16 0.65 -0.75 4.63 4.69 2d5xA1 ASP 75 HB2 0.03 0.10 -0.19 -0.04 2.71 2.61 2d5xA1 ASP 75 HB3 0.06 0.01 0.09 -0.04 2.70 2.81 2d5xA1 LEU 76 H 0.01 0.24 -0.02 -0.55 8.37 8.05 2d5xA1 LEU 76 HA 0.00 0.08 0.55 -0.75 4.35 4.23 2d5xA1 LEU 76 HB2 -0.02 0.05 0.07 -0.04 1.64 1.70 2d5xA1 LEU 76 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.51 2d5xA1 LEU 76 HG 0.04 0.07 0.06 -0.04 1.64 1.77 2d5xA1 LEU 76 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2d5xA1 LEU 76 HD23 0.07 0.03 -0.07 -0.04 0.89 0.89 2d5xA1 PRO 77 HA -0.05 0.10 0.37 -0.51 4.44 4.34 2d5xA1 PRO 77 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.21 2d5xA1 PRO 77 HB3 -0.03 0.08 0.04 -0.04 2.02 2.06 2d5xA1 PRO 77 HG2 -0.02 0.08 0.03 -0.04 2.03 2.08 2d5xA1 PRO 77 HG3 -0.03 0.09 0.03 -0.04 2.03 2.07 2d5xA1 PRO 77 HD2 -0.01 0.02 -0.05 -0.04 3.68 3.60 2d5xA1 PRO 77 HD3 -0.02 0.12 0.09 -0.04 3.65 3.80 2d5xA1 GLY 78 H -0.02 0.15 -0.33 -0.55 8.43 7.68 2d5xA1 GLY 78 HA2 -0.03 0.05 0.41 -0.51 4.01 3.93 2d5xA1 GLY 78 HA3 -0.03 0.05 0.28 -0.51 4.01 3.80 2d5xA1 ALA 79 H -0.05 0.55 0.00 -0.55 8.40 8.34 2d5xA1 ALA 79 HA -0.17 0.01 0.36 -0.75 4.34 3.79 2d5xA1 ALA 79 HB3 -0.15 0.00 0.06 -0.04 1.41 1.28 2d5xA1 LEU 80 H -0.06 0.61 -0.24 -0.55 8.37 8.13 2d5xA1 LEU 80 HA -0.05 0.12 0.81 -0.75 4.35 4.47 2d5xA1 LEU 80 HB2 -0.08 0.13 -0.01 -0.04 1.64 1.63 2d5xA1 LEU 80 HB3 -0.09 -0.09 0.08 -0.04 1.64 1.50 2d5xA1 LEU 80 HG -0.06 0.01 -0.07 -0.04 1.64 1.48 2d5xA1 LEU 80 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 2d5xA1 LEU 80 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 2d5xA1 SER 81 H -0.05 0.39 -0.34 -0.55 8.46 7.92 2d5xA1 SER 81 HA -0.05 0.08 0.34 -0.75 4.49 4.10 2d5xA1 SER 81 HB2 -0.03 0.23 0.22 -0.04 3.95 4.32 2d5xA1 SER 81 HB3 -0.03 -0.06 0.14 -0.04 3.93 3.95 2d5xA1 ASN 82 H -0.02 0.22 -0.10 -0.55 8.53 8.08 2d5xA1 ASN 82 HA 0.00 0.07 0.37 -0.75 4.76 4.45 2d5xA1 ASN 82 HB2 -0.00 0.03 0.06 -0.04 2.88 2.93 2d5xA1 ASN 82 HB3 0.01 0.01 0.01 -0.04 2.79 2.78 2d5xA1 ASN 82 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2d5xA1 ASN 82 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 2d5xA1 LEU 83 H -0.00 0.17 -0.27 -0.55 8.37 7.72 2d5xA1 LEU 83 HA 0.10 0.02 0.46 -0.75 4.35 4.18 2d5xA1 LEU 83 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 2d5xA1 LEU 83 HB3 -0.01 0.15 0.04 -0.04 1.64 1.78 2d5xA1 LEU 83 HG 0.12 -0.00 0.02 -0.04 1.64 1.74 2d5xA1 LEU 83 HD13 0.17 -0.01 0.03 -0.04 0.93 1.08 2d5xA1 LEU 83 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2d5xA1 SER 84 H -0.04 0.47 -0.30 -0.55 8.46 8.05 2d5xA1 SER 84 HA -0.09 0.10 0.58 -0.75 4.49 4.32 2d5xA1 SER 84 HB2 -0.11 0.10 0.14 -0.04 3.95 4.03 2d5xA1 SER 84 HB3 -0.18 -0.06 0.07 -0.04 3.93 3.72 2d5xA1 ASP 85 H -0.07 0.49 0.00 -0.55 8.40 8.27 2d5xA1 ASP 85 HA -0.45 0.01 0.50 -0.75 4.63 3.94 2d5xA1 ASP 85 HB2 0.01 0.18 0.23 -0.04 2.71 3.09 2d5xA1 ASP 85 HB3 0.12 -0.05 0.02 -0.04 2.70 2.74 2d5xA1 LEU 86 H 0.01 0.53 -0.13 -0.55 8.37 8.23 2d5xA1 LEU 86 HA -0.00 -0.02 0.44 -0.75 4.35 4.01 2d5xA1 LEU 86 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2d5xA1 LEU 86 HB3 0.06 0.12 0.19 -0.04 1.64 1.97 2d5xA1 LEU 86 HG -0.25 0.03 -0.31 -0.04 1.64 1.07 2d5xA1 LEU 86 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2d5xA1 LEU 86 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.80 2d5xA1 HIS 87 H 0.15 0.59 -0.06 -0.55 8.41 8.54 2d5xA1 HIS 87 HA 0.04 -0.01 0.35 -0.75 4.63 4.25 2d5xA1 HIS 87 HB2 0.03 0.18 0.23 -0.04 3.26 3.65 2d5xA1 HIS 87 HB3 0.29 -0.03 0.04 -0.04 3.20 3.46 2d5xA1 HIS 87 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.90 2d5xA1 HIS 87 HE1 0.07 -0.06 -0.00 -0.04 7.75 7.72 2d5xA1 ALA 88 H -0.18 0.55 -0.15 -0.55 8.40 8.08 2d5xA1 ALA 88 HA -0.35 0.10 0.75 -0.75 4.34 4.07 2d5xA1 ALA 88 HB3 -0.99 0.01 -0.02 -0.04 1.41 0.37 2d5xA1 HIS 89 H -0.34 0.38 0.14 -0.55 8.41 8.05 2d5xA1 HIS 89 HA 0.00 0.01 0.28 -0.75 4.63 4.17 2d5xA1 HIS 89 HB2 -0.02 0.13 0.18 -0.04 3.26 3.51 2d5xA1 HIS 89 HB3 -0.01 -0.05 0.03 -0.04 3.20 3.13 2d5xA1 HIS 89 HD2 -0.03 -0.08 -0.02 -0.04 6.97 6.80 2d5xA1 HIS 89 HE1 -0.03 -0.05 0.04 -0.04 7.75 7.67 2d5xA1 LYS 90 H 0.05 0.31 -0.01 -0.55 8.42 8.21 2d5xA1 LYS 90 HA 0.06 0.09 0.59 -0.75 4.32 4.30 2d5xA1 LYS 90 HB2 0.04 -0.08 0.09 -0.04 1.87 1.87 2d5xA1 LYS 90 HB3 -0.00 0.17 0.19 -0.04 1.79 2.10 2d5xA1 LYS 90 HG2 0.02 0.03 -0.02 -0.04 1.46 1.44 2d5xA1 LYS 90 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 2d5xA1 LYS 90 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 2d5xA1 LYS 90 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.55 2d5xA1 LYS 90 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 2d5xA1 LYS 90 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2d5xA1 LEU 91 H 0.02 0.40 -0.05 -0.55 8.37 8.19 2d5xA1 LEU 91 HA 0.03 0.10 0.46 -0.75 4.35 4.19 2d5xA1 LEU 91 HB2 -0.02 0.08 0.13 -0.04 1.64 1.80 2d5xA1 LEU 91 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 2d5xA1 LEU 91 HG -0.10 0.07 -0.05 -0.04 1.64 1.52 2d5xA1 LEU 91 HD13 -0.36 -0.03 -0.08 -0.04 0.93 0.41 2d5xA1 LEU 91 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 2d5xA1 ARG 92 H 0.13 0.20 -0.36 -0.55 8.46 7.88 2d5xA1 ARG 92 HA 0.37 0.13 0.35 -0.75 4.34 4.44 2d5xA1 ARG 92 HB2 0.12 0.10 -0.15 -0.04 1.90 1.93 2d5xA1 ARG 92 HB3 0.15 -0.13 0.18 -0.04 1.80 1.96 2d5xA1 ARG 92 HG2 0.11 -0.13 -0.01 -0.04 1.67 1.60 2d5xA1 ARG 92 HG3 0.24 0.10 0.02 -0.04 1.67 1.98 2d5xA1 ARG 92 HD2 0.10 -0.03 -0.04 -0.04 3.22 3.21 2d5xA1 ARG 92 HD3 0.11 0.02 -0.57 -0.04 3.22 2.73 2d5xA1 VAL 93 H 0.27 0.58 0.01 -0.55 8.24 8.55 2d5xA1 VAL 93 HA 0.22 0.03 0.48 -0.75 4.13 4.11 2d5xA1 VAL 93 HB 0.31 0.01 0.03 -0.04 2.12 2.43 2d5xA1 VAL 93 HG13 -0.57 0.00 -0.14 -0.04 0.97 0.22 2d5xA1 VAL 93 HG23 -0.09 0.01 -0.01 -0.04 0.95 0.82 2d5xA1 ASP 94 H 0.24 0.14 0.22 -0.55 8.40 8.45 2d5xA1 ASP 94 HA 0.09 0.15 0.50 -0.75 4.63 4.61 2d5xA1 ASP 94 HB2 0.16 0.15 0.19 -0.04 2.71 3.17 2d5xA1 ASP 94 HB3 0.09 -0.14 0.16 -0.04 2.70 2.76 2d5xA1 PRO 95 HA 0.43 0.12 0.34 -0.51 4.44 4.82 2d5xA1 PRO 95 HB2 0.06 -0.02 -0.02 -0.04 2.28 2.26 2d5xA1 PRO 95 HB3 0.08 0.08 0.09 -0.04 2.02 2.22 2d5xA1 PRO 95 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2d5xA1 PRO 95 HG3 0.07 0.15 0.13 -0.04 2.03 2.34 2d5xA1 PRO 95 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 2d5xA1 PRO 95 HD3 -0.01 0.28 0.27 -0.04 3.65 4.16 2d5xA1 VAL 96 H 0.06 0.14 -0.30 -0.55 8.24 7.58 2d5xA1 VAL 96 HA 0.01 0.07 0.41 -0.75 4.13 3.87 2d5xA1 VAL 96 HB 0.01 0.01 0.01 -0.04 2.12 2.12 2d5xA1 VAL 96 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 2d5xA1 VAL 96 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 2d5xA1 ASN 97 H -0.02 0.53 -0.31 -0.55 8.53 8.18 2d5xA1 ASN 97 HA -0.15 0.00 0.31 -0.75 4.76 4.17 2d5xA1 ASN 97 HB2 -0.36 0.20 0.04 -0.04 2.88 2.73 2d5xA1 ASN 97 HB3 -0.30 -0.02 0.04 -0.04 2.79 2.47 2d5xA1 ASN 97 HD21 0.21 0.01 0.01 -0.04 7.03 7.22 2d5xA1 ASN 97 HD22 -0.16 0.03 0.08 -0.04 7.74 7.65 2d5xA1 PHE 98 H 0.09 0.38 -0.35 -0.55 8.34 7.91 2d5xA1 PHE 98 HA -0.08 0.03 0.50 -0.75 4.62 4.32 2d5xA1 PHE 98 HB2 -0.05 0.17 0.08 -0.04 3.15 3.30 2d5xA1 PHE 98 HB3 -0.08 -0.04 0.02 -0.04 3.06 2.92 2d5xA1 PHE 98 HD2 -0.07 -0.02 -0.03 -0.04 7.28 7.11 2d5xA1 PHE 98 HE2 -0.15 0.07 -0.17 -0.04 7.38 7.08 2d5xA1 PHE 98 HZ 0.00 0.02 -0.09 -0.04 7.32 7.21 2d5xA1 LYS 99 H 0.05 0.35 -0.18 -0.55 8.42 8.09 2d5xA1 LYS 99 HA 0.02 0.03 0.49 -0.75 4.32 4.10 2d5xA1 LYS 99 HB2 -0.05 0.17 0.14 -0.04 1.87 2.09 2d5xA1 LYS 99 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.70 2d5xA1 LYS 99 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 2d5xA1 LYS 99 HG3 0.03 0.09 0.06 -0.04 1.46 1.60 2d5xA1 LYS 99 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2d5xA1 LYS 99 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2d5xA1 LYS 99 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 2d5xA1 LYS 99 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 2d5xA1 LEU 100 H -0.16 0.37 -0.18 -0.55 8.37 7.85 2d5xA1 LEU 100 HA -0.39 0.04 0.46 -0.75 4.35 3.71 2d5xA1 LEU 100 HB2 -0.27 0.13 0.15 -0.04 1.64 1.61 2d5xA1 LEU 100 HB3 -0.69 0.00 0.01 -0.04 1.64 0.92 2d5xA1 LEU 100 HG -0.26 0.21 -0.00 -0.04 1.64 1.55 2d5xA1 LEU 100 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 2d5xA1 LEU 100 HD23 -0.79 -0.01 -0.06 -0.04 0.89 -0.01 2d5xA1 LEU 101 H -0.14 0.64 -0.04 -0.55 8.37 8.29 2d5xA1 LEU 101 HA -0.07 0.04 0.41 -0.75 4.35 3.98 2d5xA1 LEU 101 HB2 -0.14 0.04 0.08 -0.04 1.64 1.58 2d5xA1 LEU 101 HB3 -0.08 0.07 0.08 -0.04 1.64 1.67 2d5xA1 LEU 101 HG -0.01 -0.04 -0.18 -0.04 1.64 1.36 2d5xA1 LEU 101 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 2d5xA1 LEU 101 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 2d5xA1 SER 102 H 0.00 0.57 -0.30 -0.55 8.46 8.19 2d5xA1 SER 102 HA 0.04 -0.01 0.37 -0.75 4.49 4.14 2d5xA1 SER 102 HB2 0.04 0.09 0.13 -0.04 3.95 4.17 2d5xA1 SER 102 HB3 0.06 -0.08 -0.01 -0.04 3.93 3.85 2d5xA1 HIS 103 H 0.11 0.64 -0.14 -0.55 8.41 8.47 2d5xA1 HIS 103 HA 0.05 -0.03 0.45 -0.75 4.63 4.35 2d5xA1 HIS 103 HB2 0.01 -0.00 0.12 -0.04 3.26 3.35 2d5xA1 HIS 103 HB3 -0.03 0.18 0.18 -0.04 3.20 3.48 2d5xA1 HIS 103 HD2 0.32 0.04 -0.10 -0.04 6.97 7.19 2d5xA1 HIS 103 HE1 0.07 -0.01 -0.03 -0.04 7.75 7.73 2d5xA1 CYS 104 H 0.03 0.49 -0.25 -0.55 8.50 8.22 2d5xA1 CYS 104 HA -0.17 0.01 0.47 -0.75 4.58 4.12 2d5xA1 CYS 104 HB2 -0.02 0.09 0.14 -0.04 2.97 3.14 2d5xA1 CYS 104 HB3 -0.03 -0.02 0.11 -0.04 2.97 2.98 2d5xA1 LEU 105 H 0.00 0.66 -0.11 -0.55 8.37 8.37 2d5xA1 LEU 105 HA 0.02 0.01 0.58 -0.75 4.35 4.20 2d5xA1 LEU 105 HB2 0.09 0.14 0.16 -0.04 1.64 1.98 2d5xA1 LEU 105 HB3 0.17 -0.07 -0.04 -0.04 1.64 1.66 2d5xA1 LEU 105 HG 0.04 0.08 0.00 -0.04 1.64 1.73 2d5xA1 LEU 105 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 2d5xA1 LEU 105 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.93 2d5xA1 LEU 106 H 0.02 0.66 -0.04 -0.55 8.37 8.47 2d5xA1 LEU 106 HA 0.04 -0.01 0.45 -0.75 4.35 4.07 2d5xA1 LEU 106 HB2 -0.00 0.13 0.13 -0.04 1.64 1.86 2d5xA1 LEU 106 HB3 0.06 -0.05 -0.00 -0.04 1.64 1.60 2d5xA1 LEU 106 HG 0.14 0.20 0.03 -0.04 1.64 1.96 2d5xA1 LEU 106 HD13 0.23 -0.02 -0.04 -0.04 0.93 1.05 2d5xA1 LEU 106 HD23 0.29 -0.03 -0.11 -0.04 0.89 1.00 2d5xA1 SER 107 H -0.24 0.58 -0.21 -0.55 8.46 8.05 2d5xA1 SER 107 HA -0.30 0.00 0.36 -0.75 4.49 3.80 2d5xA1 SER 107 HB2 -0.22 0.15 0.16 -0.04 3.95 4.00 2d5xA1 SER 107 HB3 -0.20 -0.06 -0.00 -0.04 3.93 3.63 2d5xA1 THR 108 H -0.16 0.48 -0.28 -0.55 8.28 7.77 2d5xA1 THR 108 HA -0.17 -0.00 0.38 -0.75 4.39 3.85 2d5xA1 THR 108 HB -0.09 0.13 0.20 -0.04 4.32 4.51 2d5xA1 THR 108 HG23 -0.13 0.00 -0.00 -0.04 1.22 1.05 2d5xA1 LEU 109 H -0.21 0.60 -0.12 -0.55 8.37 8.09 2d5xA1 LEU 109 HA -0.33 -0.01 0.40 -0.75 4.35 3.66 2d5xA1 LEU 109 HB2 -0.14 0.10 0.10 -0.04 1.64 1.66 2d5xA1 LEU 109 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 2d5xA1 LEU 109 HG -0.00 0.13 0.03 -0.04 1.64 1.75 2d5xA1 LEU 109 HD13 0.33 -0.03 -0.12 -0.04 0.93 1.07 2d5xA1 LEU 109 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2d5xA1 ALA 110 H -0.66 0.57 -0.26 -0.55 8.40 7.50 2d5xA1 ALA 110 HA -0.58 0.02 0.34 -0.75 4.34 3.37 2d5xA1 ALA 110 HB3 -0.73 0.02 0.05 -0.04 1.41 0.71 2d5xA1 VAL 111 H -0.34 0.48 -0.19 -0.55 8.24 7.65 2d5xA1 VAL 111 HA -0.26 -0.01 0.40 -0.75 4.13 3.51 2d5xA1 VAL 111 HB -0.43 0.16 0.21 -0.04 2.12 2.01 2d5xA1 VAL 111 HG13 -0.68 -0.03 -0.11 -0.04 0.97 0.11 2d5xA1 VAL 111 HG23 -0.23 0.04 0.04 -0.04 0.95 0.76 2d5xA1 HIS 112 H -0.28 0.33 -0.30 -0.55 8.41 7.63 2d5xA1 HIS 112 HA -0.14 0.08 0.24 -0.75 4.63 4.06 2d5xA1 HIS 112 HB2 -0.61 0.07 0.07 -0.04 3.26 2.75 2d5xA1 HIS 112 HB3 -0.13 -0.05 0.02 -0.04 3.20 3.00 2d5xA1 HIS 112 HD2 -0.57 0.19 0.05 -0.04 6.97 6.59 2d5xA1 HIS 112 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.61 2d5xA1 LEU 113 H -0.11 0.56 -0.14 -0.55 8.37 8.13 2d5xA1 LEU 113 HA 0.02 0.15 0.89 -0.75 4.35 4.65 2d5xA1 LEU 113 HB2 0.05 0.13 0.12 -0.04 1.64 1.90 2d5xA1 LEU 113 HB3 0.07 -0.18 0.13 -0.04 1.64 1.61 2d5xA1 LEU 113 HG 0.06 -0.05 -0.30 -0.04 1.64 1.31 2d5xA1 LEU 113 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.75 2d5xA1 LEU 113 HD23 0.06 0.07 -0.02 -0.04 0.89 0.95 2d5xA1 PRO 114 HA 0.02 0.14 0.32 -0.51 4.44 4.41 2d5xA1 PRO 114 HB2 -0.00 -0.04 -0.02 -0.04 2.28 2.18 2d5xA1 PRO 114 HB3 -0.04 0.16 0.11 -0.04 2.02 2.20 2d5xA1 PRO 114 HG2 -0.01 -0.10 0.05 -0.04 2.03 1.93 2d5xA1 PRO 114 HG3 -0.04 0.07 0.04 -0.04 2.03 2.07 2d5xA1 PRO 114 HD2 -0.01 0.15 -0.12 -0.04 3.68 3.65 2d5xA1 PRO 114 HD3 -0.07 0.38 -0.29 -0.04 3.65 3.62 2d5xA1 ASN 115 H 0.03 0.14 -0.21 -0.55 8.53 7.94 2d5xA1 ASN 115 HA 0.04 0.14 0.48 -0.75 4.76 4.67 2d5xA1 ASN 115 HB2 0.03 0.01 -0.01 -0.04 2.88 2.87 2d5xA1 ASN 115 HB3 0.02 -0.01 0.04 -0.04 2.79 2.81 2d5xA1 ASN 115 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2d5xA1 ASN 115 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2d5xA1 ASP 116 H 0.07 0.24 -0.30 -0.55 8.40 7.86 2d5xA1 ASP 116 HA 0.05 0.10 0.65 -0.75 4.63 4.67 2d5xA1 ASP 116 HB2 0.08 0.12 0.04 -0.04 2.71 2.91 2d5xA1 ASP 116 HB3 0.06 -0.04 0.06 -0.04 2.70 2.74 2d5xA1 PHE 117 H 0.19 0.37 -0.21 -0.55 8.34 8.14 2d5xA1 PHE 117 HA 0.03 -0.00 0.42 -0.75 4.62 4.31 2d5xA1 PHE 117 HB2 -0.03 0.16 -0.04 -0.04 3.15 3.21 2d5xA1 PHE 117 HB3 -0.02 0.05 0.15 -0.04 3.06 3.20 2d5xA1 PHE 117 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 2d5xA1 PHE 117 HE2 -0.29 -0.03 -0.06 -0.04 7.38 6.96 2d5xA1 PHE 117 HZ -0.51 -0.05 -0.03 -0.04 7.32 6.69 2d5xA1 THR 118 H -0.05 0.40 -0.02 -0.55 8.28 8.06 2d5xA1 THR 118 HA 0.02 0.24 0.43 -0.75 4.39 4.32 2d5xA1 THR 118 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 2d5xA1 THR 118 HG23 0.01 0.06 -0.05 -0.04 1.22 1.20 2d5xA1 PRO 119 HA -0.02 0.13 0.51 -0.51 4.44 4.55 2d5xA1 PRO 119 HB2 -0.02 -0.01 0.10 -0.04 2.28 2.30 2d5xA1 PRO 119 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2d5xA1 PRO 119 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 2d5xA1 PRO 119 HG3 0.03 0.11 0.09 -0.04 2.03 2.22 2d5xA1 PRO 119 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 2d5xA1 PRO 119 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 2d5xA1 ALA 120 H -0.04 0.17 -0.09 -0.55 8.40 7.90 2d5xA1 ALA 120 HA -0.04 0.10 0.38 -0.75 4.34 4.03 2d5xA1 ALA 120 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2d5xA1 VAL 121 H -0.07 0.09 -0.28 -0.55 8.24 7.43 2d5xA1 VAL 121 HA -0.04 0.03 0.49 -0.75 4.13 3.86 2d5xA1 VAL 121 HB -0.12 0.00 0.19 -0.04 2.12 2.15 2d5xA1 VAL 121 HG13 -0.04 0.04 -0.07 -0.04 0.97 0.86 2d5xA1 VAL 121 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 2d5xA1 HIS 122 H -0.23 0.67 -0.19 -0.55 8.41 8.11 2d5xA1 HIS 122 HA -0.54 0.02 0.40 -0.75 4.63 3.75 2d5xA1 HIS 122 HB2 -0.89 0.12 -0.02 -0.04 3.26 2.44 2d5xA1 HIS 122 HB3 -0.24 0.12 0.18 -0.04 3.20 3.22 2d5xA1 HIS 122 HD2 0.10 0.03 -0.06 -0.04 6.97 7.00 2d5xA1 HIS 122 HE1 0.16 -0.01 -0.05 -0.04 7.75 7.80 2d5xA1 ALA 123 H -0.06 0.51 -0.20 -0.55 8.40 8.10 2d5xA1 ALA 123 HA -0.04 0.02 0.35 -0.75 4.34 3.93 2d5xA1 ALA 123 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2d5xA1 SER 124 H -0.00 0.50 -0.12 -0.55 8.46 8.29 2d5xA1 SER 124 HA 0.04 -0.02 0.53 -0.75 4.49 4.28 2d5xA1 SER 124 HB2 0.01 0.09 0.12 -0.04 3.95 4.14 2d5xA1 SER 124 HB3 0.02 0.01 0.12 -0.04 3.93 4.03 2d5xA1 LEU 125 H 0.07 0.75 -0.10 -0.55 8.37 8.54 2d5xA1 LEU 125 HA 0.24 -0.00 0.51 -0.75 4.35 4.34 2d5xA1 LEU 125 HB2 0.16 0.12 0.12 -0.04 1.64 2.00 2d5xA1 LEU 125 HB3 0.29 -0.05 -0.02 -0.04 1.64 1.82 2d5xA1 LEU 125 HG 0.11 0.03 0.01 -0.04 1.64 1.74 2d5xA1 LEU 125 HD13 0.22 -0.01 -0.12 -0.04 0.93 0.98 2d5xA1 LEU 125 HD23 0.27 -0.02 -0.01 -0.04 0.89 1.09 2d5xA1 ASP 126 H 0.16 0.68 -0.14 -0.55 8.40 8.56 2d5xA1 ASP 126 HA 0.14 0.01 0.47 -0.75 4.63 4.49 2d5xA1 ASP 126 HB2 0.22 0.03 0.08 -0.04 2.71 3.00 2d5xA1 ASP 126 HB3 0.10 0.13 0.18 -0.04 2.70 3.06 2d5xA1 LYS 127 H 0.08 0.52 -0.15 -0.55 8.42 8.32 2d5xA1 LYS 127 HA 0.03 0.02 0.43 -0.75 4.32 4.05 2d5xA1 LYS 127 HB2 0.06 0.09 0.20 -0.04 1.87 2.19 2d5xA1 LYS 127 HB3 0.04 -0.06 0.03 -0.04 1.79 1.77 2d5xA1 LYS 127 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2d5xA1 LYS 127 HG3 0.03 0.18 0.10 -0.04 1.46 1.73 2d5xA1 LYS 127 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2d5xA1 LYS 127 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 2d5xA1 LYS 127 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 2d5xA1 LYS 127 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 2d5xA1 PHE 128 H 0.21 0.60 -0.14 -0.55 8.34 8.45 2d5xA1 PHE 128 HA -0.03 -0.02 0.45 -0.75 4.62 4.26 2d5xA1 PHE 128 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.15 2d5xA1 PHE 128 HB3 0.01 0.12 0.23 -0.04 3.06 3.37 2d5xA1 PHE 128 HD2 -0.05 0.01 -0.01 -0.04 7.28 7.18 2d5xA1 PHE 128 HE2 -0.29 -0.00 -0.16 -0.04 7.38 6.88 2d5xA1 PHE 128 HZ -0.42 0.09 -0.01 -0.04 7.32 6.94 2d5xA1 LEU 129 H 0.05 0.69 -0.11 -0.55 8.37 8.45 2d5xA1 LEU 129 HA -0.47 -0.01 0.33 -0.75 4.35 3.46 2d5xA1 LEU 129 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 2d5xA1 LEU 129 HB3 -0.04 -0.06 0.04 -0.04 1.64 1.54 2d5xA1 LEU 129 HG 0.14 0.09 0.04 -0.04 1.64 1.87 2d5xA1 LEU 129 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.98 2d5xA1 LEU 129 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 2d5xA1 SER 130 H -0.03 0.63 -0.17 -0.55 8.46 8.34 2d5xA1 SER 130 HA -0.05 -0.01 0.48 -0.75 4.49 4.16 2d5xA1 SER 130 HB2 -0.01 0.12 0.18 -0.04 3.95 4.19 2d5xA1 SER 130 HB3 -0.02 -0.05 -0.00 -0.04 3.93 3.81 2d5xA1 SER 131 H -0.09 0.56 -0.20 -0.55 8.46 8.19 2d5xA1 SER 131 HA -0.07 0.02 0.36 -0.75 4.49 4.04 2d5xA1 SER 131 HB2 -0.06 0.11 0.21 -0.04 3.95 4.17 2d5xA1 SER 131 HB3 -0.04 -0.06 0.04 -0.04 3.93 3.83 2d5xA1 VAL 132 H -0.32 0.65 -0.02 -0.55 8.24 8.00 2d5xA1 VAL 132 HA -0.21 -0.01 0.39 -0.75 4.13 3.55 2d5xA1 VAL 132 HB -0.41 0.10 0.12 -0.04 2.12 1.89 2d5xA1 VAL 132 HG13 -0.21 -0.02 -0.15 -0.04 0.97 0.55 2d5xA1 VAL 132 HG23 -0.71 0.04 -0.00 -0.04 0.95 0.23 2d5xA1 SER 133 H -0.18 0.59 -0.28 -0.55 8.46 8.04 2d5xA1 SER 133 HA -0.38 -0.02 0.35 -0.75 4.49 3.68 2d5xA1 SER 133 HB2 -0.10 0.11 0.11 -0.04 3.95 4.03 2d5xA1 SER 133 HB3 -0.11 -0.08 -0.03 -0.04 3.93 3.66 2d5xA1 THR 134 H -0.15 0.60 -0.18 -0.55 8.28 8.00 2d5xA1 THR 134 HA -0.13 0.00 0.37 -0.75 4.39 3.87 2d5xA1 THR 134 HB -0.09 0.14 0.17 -0.04 4.32 4.50 2d5xA1 THR 134 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 2d5xA1 VAL 135 H -0.15 0.52 -0.14 -0.55 8.24 7.92 2d5xA1 VAL 135 HA -0.12 0.02 0.44 -0.75 4.13 3.72 2d5xA1 VAL 135 HB -0.14 0.10 0.06 -0.04 2.12 2.10 2d5xA1 VAL 135 HG13 -0.10 0.00 -0.20 -0.04 0.97 0.64 2d5xA1 VAL 135 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.75 2d5xA1 LEU 136 H -0.30 0.58 -0.16 -0.55 8.37 7.94 2d5xA1 LEU 136 HA -0.25 -0.02 0.35 -0.75 4.35 3.67 2d5xA1 LEU 136 HB2 -0.76 0.06 0.07 -0.04 1.64 0.97 2d5xA1 LEU 136 HB3 -0.47 -0.06 0.05 -0.04 1.64 1.12 2d5xA1 LEU 136 HG -0.23 0.17 0.02 -0.04 1.64 1.55 2d5xA1 LEU 136 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.61 2d5xA1 LEU 136 HD23 -0.17 -0.00 -0.17 -0.04 0.89 0.51 2d5xA1 THR 137 H -0.34 0.42 -0.47 -0.55 8.28 7.34 2d5xA1 THR 137 HA -0.21 0.13 0.86 -0.75 4.39 4.43 2d5xA1 THR 137 HB 0.10 -0.07 0.19 -0.04 4.32 4.49 2d5xA1 THR 137 HG23 -0.37 0.01 -0.06 -0.04 1.22 0.75 2d5xA1 SER 138 H -0.18 0.52 -0.19 -0.55 8.46 8.06 2d5xA1 SER 138 HA -0.04 0.10 0.44 -0.75 4.49 4.24 2d5xA1 SER 138 HB2 -0.05 -0.09 0.12 -0.04 3.95 3.89 2d5xA1 SER 138 HB3 -0.09 0.14 0.15 -0.04 3.93 4.09 2d5xA1 LYS 139 H -0.27 0.13 -0.37 -0.55 8.42 7.36 2d5xA1 LYS 139 HA -0.08 0.15 0.39 -0.75 4.32 4.03 2d5xA1 LYS 139 HB2 -0.42 0.11 -0.14 -0.04 1.87 1.37 2d5xA1 LYS 139 HB3 -0.88 -0.07 0.01 -0.04 1.79 0.81 2d5xA1 LYS 139 HG2 -0.24 -0.07 -0.19 -0.04 1.46 0.93 2d5xA1 LYS 139 HG3 -0.07 -0.01 -0.02 -0.04 1.46 1.32 2d5xA1 LYS 139 HD2 -0.11 -0.02 -0.40 -0.04 1.69 1.12 2d5xA1 LYS 139 HD3 -0.13 0.03 -0.08 -0.04 1.68 1.46 2d5xA1 LYS 139 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2d5xA1 LYS 139 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 2d5xA1 TYR 140 H -0.07 0.22 -0.49 -0.55 8.29 7.40 2d5xA1 TYR 140 HA 0.06 -0.06 0.40 -0.75 4.56 4.21 2d5xA1 TYR 140 HB2 -0.00 0.10 0.09 -0.04 3.06 3.21 2d5xA1 TYR 140 HB3 0.03 0.01 -0.03 -0.04 2.98 2.94 2d5xA1 TYR 140 HD2 0.02 0.08 0.04 -0.04 7.15 7.25 2d5xA1 TYR 140 HE2 0.06 0.08 0.03 -0.04 6.85 6.97 2d5xA1 ARG 141 H 0.24 0.08 0.12 -0.55 8.46 8.34 2d5xA1 ARG 141 HA 0.09 0.14 0.34 -0.75 4.34 4.16 2d5xA1 ARG 141 HB2 0.06 -0.02 0.07 -0.04 1.90 1.97 2d5xA1 ARG 141 HB3 0.07 0.04 0.08 -0.04 1.80 1.95 2d5xA1 ARG 141 HG2 0.12 0.05 0.08 -0.04 1.67 1.88 2d5xA1 ARG 141 HG3 0.16 -0.04 0.08 -0.04 1.67 1.83 2d5xA1 ARG 141 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 2d5xA1 ARG 141 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23