============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 33.396 25.517 24.463 -99.200 -91.000 HIS 14 0.900 32.219 14.897 21.943 -99.200 -91.000 TYR 23 0.840 29.698 15.316 6.242 -99.200 -91.000 PHE 33 1.000 19.572 2.396 -5.665 -99.200 -91.000 TYR 49 0.840 27.201 7.928 -8.771 -99.200 -91.000 TRP 63 1.040 37.084 19.168 13.405 -99.200 -91.000 TRP6 63 1.020 35.917 20.932 14.419 -99.200 -91.000 TYR 74 0.840 32.995 28.915 21.067 -99.200 -91.000 PHE 78 1.000 32.794 32.407 25.745 -99.200 -91.000 PHE 89 1.000 29.453 22.426 33.284 -99.200 -91.000 TYR 90 0.840 30.240 22.329 28.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x3oA1 ASP 36 HA 0.02 0.07 0.22 -0.75 4.63 4.19 2x3oA1 ASP 36 HB2 0.01 0.09 0.07 -0.04 2.71 2.84 2x3oA1 ASP 36 HB3 0.02 -0.13 0.14 -0.04 2.70 2.68 2x3oA1 SER 37 H 0.02 0.20 0.15 -0.55 8.46 8.29 2x3oA1 SER 37 HA 0.03 0.16 0.82 -0.75 4.49 4.75 2x3oA1 SER 37 HB2 0.04 0.04 0.08 -0.04 3.95 4.06 2x3oA1 SER 37 HB3 0.03 -0.03 0.16 -0.04 3.93 4.05 2x3oA1 ALA 38 H 0.03 0.24 0.03 -0.55 8.40 8.16 2x3oA1 ALA 38 HA 0.06 0.06 0.41 -0.75 4.34 4.10 2x3oA1 ALA 38 HB3 0.03 0.07 0.06 -0.04 1.41 1.52 2x3oA1 SER 39 H 0.03 0.23 -0.56 -0.55 8.46 7.61 2x3oA1 SER 39 HA 0.03 0.12 0.68 -0.75 4.49 4.56 2x3oA1 SER 39 HB2 0.02 -0.00 0.09 -0.04 3.95 4.02 2x3oA1 SER 39 HB3 0.02 0.02 0.03 -0.04 3.93 3.97 2x3oA1 GLN 40 H 0.04 0.16 -0.62 -0.55 8.47 7.49 2x3oA1 GLN 40 HA 0.04 0.08 0.62 -0.75 4.36 4.33 2x3oA1 GLN 40 HB2 0.03 0.23 0.26 -0.04 2.15 2.63 2x3oA1 GLN 40 HB3 0.02 -0.07 -0.04 -0.04 2.02 1.88 2x3oA1 GLN 40 HG2 0.02 0.15 0.14 -0.04 2.40 2.67 2x3oA1 GLN 40 HG3 0.02 -0.07 0.10 -0.04 2.39 2.41 2x3oA1 GLN 40 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2x3oA1 GLN 40 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 2x3oA1 ALA 41 H 0.06 0.52 0.06 -0.55 8.40 8.49 2x3oA1 ALA 41 HA 0.07 0.06 0.38 -0.75 4.34 4.09 2x3oA1 ALA 41 HB3 0.13 0.02 0.04 -0.04 1.41 1.55 2x3oA1 GLU 42 H 0.07 0.40 -0.35 -0.55 8.60 8.17 2x3oA1 GLU 42 HA 0.11 0.02 0.47 -0.75 4.29 4.13 2x3oA1 GLU 42 HB2 0.05 0.09 0.13 -0.04 2.09 2.32 2x3oA1 GLU 42 HB3 0.06 0.00 -0.02 -0.04 1.99 1.99 2x3oA1 GLU 42 HG2 0.07 -0.05 0.04 -0.04 2.34 2.35 2x3oA1 GLU 42 HG3 0.05 0.15 0.08 -0.04 2.34 2.57 2x3oA1 GLN 43 H 0.05 0.43 -0.15 -0.55 8.47 8.25 2x3oA1 GLN 43 HA 0.01 -0.03 0.34 -0.75 4.36 3.92 2x3oA1 GLN 43 HB2 0.04 0.12 0.22 -0.04 2.15 2.49 2x3oA1 GLN 43 HB3 0.04 0.01 -0.03 -0.04 2.02 2.00 2x3oA1 GLN 43 HG2 0.02 0.03 0.10 -0.04 2.40 2.51 2x3oA1 GLN 43 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 2x3oA1 GLN 43 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2x3oA1 GLN 43 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2x3oA1 PHE 44 H 0.13 0.57 -0.27 -0.55 8.34 8.21 2x3oA1 PHE 44 HA -0.13 0.00 0.34 -0.75 4.62 4.08 2x3oA1 PHE 44 HB2 -0.16 -0.01 0.06 -0.04 3.15 3.01 2x3oA1 PHE 44 HB3 -0.22 0.13 0.12 -0.04 3.06 3.06 2x3oA1 PHE 44 HD2 -0.50 0.00 -0.09 -0.04 7.28 6.65 2x3oA1 PHE 44 HE2 -0.67 0.01 -0.05 -0.04 7.38 6.62 2x3oA1 PHE 44 HZ -0.26 0.02 -0.04 -0.04 7.32 6.99 2x3oA1 LEU 45 H 0.03 0.62 -0.09 -0.55 8.37 8.38 2x3oA1 LEU 45 HA -0.33 -0.01 0.25 -0.75 4.35 3.51 2x3oA1 LEU 45 HB2 0.18 0.11 0.20 -0.04 1.64 2.10 2x3oA1 LEU 45 HB3 0.28 -0.14 0.04 -0.04 1.64 1.78 2x3oA1 LEU 45 HG 0.11 0.13 0.08 -0.04 1.64 1.91 2x3oA1 LEU 45 HD13 0.26 -0.03 -0.10 -0.04 0.93 1.02 2x3oA1 LEU 45 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.95 2x3oA1 LYS 46 H -0.04 0.53 -0.11 -0.55 8.42 8.24 2x3oA1 LYS 46 HA -0.19 -0.07 0.55 -0.75 4.32 3.87 2x3oA1 LYS 46 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.78 2x3oA1 LYS 46 HB3 -0.08 0.17 0.16 -0.04 1.79 2.00 2x3oA1 LYS 46 HG2 -0.11 0.07 -0.13 -0.04 1.46 1.24 2x3oA1 LYS 46 HG3 -0.10 -0.05 -0.01 -0.04 1.46 1.26 2x3oA1 LYS 46 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.62 2x3oA1 LYS 46 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 2x3oA1 LYS 46 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2x3oA1 LYS 46 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2x3oA1 LEU 47 H -0.20 0.73 0.03 -0.55 8.37 8.39 2x3oA1 LEU 47 HA -0.32 -0.03 0.31 -0.75 4.35 3.56 2x3oA1 LEU 47 HB2 -0.21 0.12 0.15 -0.04 1.64 1.65 2x3oA1 LEU 47 HB3 -0.14 0.02 -0.08 -0.04 1.64 1.40 2x3oA1 LEU 47 HG -0.07 0.04 0.02 -0.04 1.64 1.58 2x3oA1 LEU 47 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.77 2x3oA1 LEU 47 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 2x3oA1 VAL 48 H -0.56 0.47 -0.21 -0.55 8.24 7.39 2x3oA1 VAL 48 HA -0.38 0.20 0.77 -0.75 4.13 3.97 2x3oA1 VAL 48 HB -0.46 -0.02 0.11 -0.04 2.12 1.70 2x3oA1 VAL 48 HG13 -1.08 0.00 -0.04 -0.04 0.97 -0.19 2x3oA1 VAL 48 HG23 -0.83 0.07 -0.09 -0.04 0.95 0.06 2x3oA1 HIS 49 H -0.53 0.51 -0.33 -0.55 8.41 7.52 2x3oA1 HIS 49 HA -0.28 -0.01 0.42 -0.75 4.63 4.01 2x3oA1 HIS 49 HB2 -0.17 0.27 -0.02 -0.04 3.26 3.30 2x3oA1 HIS 49 HB3 -0.19 -0.18 0.20 -0.04 3.20 2.99 2x3oA1 HIS 49 HD2 -0.11 0.06 -0.14 -0.04 6.97 6.73 2x3oA1 HIS 49 HE1 -0.09 -0.08 -0.01 -0.04 7.75 7.52 2x3oA1 ALA 50 H -0.33 0.70 0.17 -0.55 8.40 8.40 2x3oA1 ALA 50 HA -0.14 0.16 0.32 -0.75 4.34 3.92 2x3oA1 ALA 50 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.37 2x3oA1 ASP 51 H -0.79 0.14 -0.19 -0.55 8.40 7.02 2x3oA1 ASP 51 HA -0.75 0.06 0.38 -0.75 4.63 3.57 2x3oA1 ASP 51 HB2 -0.79 -0.03 0.10 -0.04 2.71 1.94 2x3oA1 ASP 51 HB3 -2.58 -0.00 0.09 -0.04 2.70 0.16 2x3oA1 LYS 52 H -0.24 0.40 -0.44 -0.55 8.42 7.58 2x3oA1 LYS 52 HA -0.14 0.01 0.59 -0.75 4.32 4.03 2x3oA1 LYS 52 HB2 -0.10 0.30 0.10 -0.04 1.87 2.12 2x3oA1 LYS 52 HB3 -0.10 -0.06 0.18 -0.04 1.79 1.78 2x3oA1 LYS 52 HG2 -0.14 0.01 0.06 -0.04 1.46 1.34 2x3oA1 LYS 52 HG3 -0.17 0.03 0.06 -0.04 1.46 1.35 2x3oA1 LYS 52 HD2 -0.14 -0.01 0.03 -0.04 1.69 1.53 2x3oA1 LYS 52 HD3 -0.18 -0.07 -0.14 -0.04 1.68 1.26 2x3oA1 LYS 52 HE2 -0.17 0.04 0.01 -0.04 2.99 2.82 2x3oA1 LYS 52 HE3 -0.14 -0.03 -0.02 -0.04 2.99 2.76 2x3oA1 LEU 53 H -0.08 0.46 -0.48 -0.55 8.37 7.72 2x3oA1 LEU 53 HA -0.00 0.08 0.25 -0.75 4.35 3.93 2x3oA1 LEU 53 HB2 0.05 0.15 0.19 -0.04 1.64 1.99 2x3oA1 LEU 53 HB3 0.06 -0.06 -0.00 -0.04 1.64 1.60 2x3oA1 LEU 53 HG -0.02 0.05 0.11 -0.04 1.64 1.75 2x3oA1 LEU 53 HD13 0.09 -0.02 0.04 -0.04 0.93 1.00 2x3oA1 LEU 53 HD23 0.02 -0.01 0.03 -0.04 0.89 0.90 2x3oA1 THR 54 H 0.05 0.18 -0.21 -0.55 8.28 7.76 2x3oA1 THR 54 HA 0.12 0.10 0.60 -0.75 4.39 4.47 2x3oA1 THR 54 HB 0.42 -0.10 0.05 -0.04 4.32 4.65 2x3oA1 THR 54 HG23 0.20 0.05 0.02 -0.04 1.22 1.45 2x3oA1 VAL 55 H -0.01 0.32 -0.29 -0.55 8.24 7.72 2x3oA1 VAL 55 HA 0.00 -0.06 0.33 -0.75 4.13 3.64 2x3oA1 VAL 55 HB -0.03 0.18 0.14 -0.04 2.12 2.37 2x3oA1 VAL 55 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.82 2x3oA1 VAL 55 HG23 -0.10 -0.02 0.12 -0.04 0.95 0.91 2x3oA1 PRO 56 HA 0.03 0.03 0.41 -0.51 4.44 4.40 2x3oA1 PRO 56 HB2 0.04 0.04 -0.05 -0.04 2.28 2.27 2x3oA1 PRO 56 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2x3oA1 PRO 56 HG2 0.02 0.10 0.05 -0.04 2.03 2.16 2x3oA1 PRO 56 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 2x3oA1 PRO 56 HD2 0.05 0.27 -0.29 -0.04 3.68 3.67 2x3oA1 PRO 56 HD3 0.01 0.16 -0.00 -0.04 3.65 3.77 2x3oA1 VAL 57 H 0.11 0.59 -0.21 -0.55 8.24 8.18 2x3oA1 VAL 57 HA 0.03 0.11 0.70 -0.75 4.13 4.21 2x3oA1 VAL 57 HB 0.07 0.07 0.15 -0.04 2.12 2.37 2x3oA1 VAL 57 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 2x3oA1 VAL 57 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 2x3oA1 TYR 58 H 0.33 0.44 0.05 -0.55 8.29 8.56 2x3oA1 TYR 58 HA 0.01 0.02 0.46 -0.75 4.56 4.30 2x3oA1 TYR 58 HB2 0.00 0.13 0.10 -0.04 3.06 3.25 2x3oA1 TYR 58 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.89 2x3oA1 TYR 58 HD2 0.02 0.07 -0.05 -0.04 7.15 7.15 2x3oA1 TYR 58 HE2 0.04 0.04 -0.05 -0.04 6.85 6.84 2x3oA1 ALA 59 H 0.12 0.44 -0.41 -0.55 8.40 8.01 2x3oA1 ALA 59 HA 0.06 0.02 0.32 -0.75 4.34 3.99 2x3oA1 ALA 59 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 2x3oA1 GLN 60 H 0.04 0.29 -0.32 -0.55 8.47 7.93 2x3oA1 GLN 60 HA 0.02 0.01 0.55 -0.75 4.36 4.19 2x3oA1 GLN 60 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 2x3oA1 GLN 60 HB3 0.02 0.12 0.32 -0.04 2.02 2.44 2x3oA1 GLN 60 HG2 0.00 0.03 -0.24 -0.04 2.40 2.15 2x3oA1 GLN 60 HG3 0.01 -0.05 -0.02 -0.04 2.39 2.28 2x3oA1 GLN 60 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2x3oA1 GLN 60 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 2x3oA1 VAL 61 H 0.01 0.47 -0.16 -0.55 8.24 8.01 2x3oA1 VAL 61 HA -0.00 0.08 0.60 -0.75 4.13 4.06 2x3oA1 VAL 61 HB -0.05 0.01 0.08 -0.04 2.12 2.12 2x3oA1 VAL 61 HG13 -0.04 0.07 -0.05 -0.04 0.97 0.91 2x3oA1 VAL 61 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.91 2x3oA1 GLN 62 H 0.03 0.27 -0.27 -0.55 8.47 7.95 2x3oA1 GLN 62 HA 0.02 0.03 0.65 -0.75 4.36 4.31 2x3oA1 GLN 62 HB2 0.03 0.10 0.20 -0.04 2.15 2.44 2x3oA1 GLN 62 HB3 0.02 -0.08 0.04 -0.04 2.02 1.95 2x3oA1 GLN 62 HG2 0.07 0.34 0.09 -0.04 2.40 2.86 2x3oA1 GLN 62 HG3 0.05 -0.08 0.02 -0.04 2.39 2.33 2x3oA1 GLN 62 HE21 0.04 0.12 0.05 -0.04 6.97 7.13 2x3oA1 GLN 62 HE22 0.03 -0.05 0.01 -0.04 7.69 7.64 2x3oA1 GLN 63 H 0.02 0.52 -0.02 -0.55 8.47 8.43 2x3oA1 GLN 63 HA 0.01 -0.06 0.21 -0.75 4.36 3.77 2x3oA1 GLN 63 HB2 0.01 0.04 0.15 -0.04 2.15 2.32 2x3oA1 GLN 63 HB3 0.01 0.16 0.16 -0.04 2.02 2.31 2x3oA1 GLN 63 HG2 0.01 0.00 0.06 -0.04 2.40 2.43 2x3oA1 GLN 63 HG3 0.02 -0.06 0.09 -0.04 2.39 2.40 2x3oA1 GLN 63 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2x3oA1 GLN 63 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2x3oA1 LEU 65 HA 0.02 -0.13 0.40 -0.75 4.35 3.89 2x3oA1 LEU 65 HB2 0.02 0.28 0.18 -0.04 1.64 2.09 2x3oA1 LEU 65 HB3 0.02 -0.09 -0.08 -0.04 1.64 1.46 2x3oA1 LEU 65 HG 0.04 -0.09 0.01 -0.04 1.64 1.55 2x3oA1 LEU 65 HD13 0.02 0.02 0.12 -0.04 0.93 1.05 2x3oA1 LEU 65 HD23 0.07 0.02 -0.13 -0.04 0.89 0.80 2x3oA1 ALA 66 H 0.01 0.51 -0.37 -0.55 8.40 8.01 2x3oA1 ALA 66 HA 0.04 -0.08 0.47 -0.75 4.34 4.02 2x3oA1 ALA 66 HB3 0.01 0.00 0.06 -0.04 1.41 1.45 2x3oA1 GLN 67 H 0.04 0.79 0.15 -0.55 8.47 8.90 2x3oA1 GLN 67 HA 0.05 0.01 0.50 -0.75 4.36 4.16 2x3oA1 GLN 67 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 2x3oA1 GLN 67 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 2x3oA1 GLN 67 HG2 0.01 -0.00 -0.05 -0.04 2.40 2.32 2x3oA1 GLN 67 HG3 0.02 -0.01 -0.20 -0.04 2.39 2.15 2x3oA1 GLN 67 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2x3oA1 GLN 67 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2x3oA1 ARG 68 H 0.04 0.21 -0.02 -0.55 8.46 8.14 2x3oA1 ARG 68 HA 0.02 -0.00 0.37 -0.75 4.34 3.97 2x3oA1 ARG 68 HB2 0.02 0.09 0.16 -0.04 1.90 2.12 2x3oA1 ARG 68 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 2x3oA1 ARG 68 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.57 2x3oA1 ARG 68 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 2x3oA1 ARG 68 HD2 -0.02 -0.01 0.06 -0.04 3.22 3.22 2x3oA1 ARG 68 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2x3oA1 PHE 69 H 0.18 0.31 -0.71 -0.55 8.34 7.56 2x3oA1 PHE 69 HA -0.02 0.05 0.66 -0.75 4.62 4.56 2x3oA1 PHE 69 HB2 0.00 -0.02 -0.03 -0.04 3.15 3.06 2x3oA1 PHE 69 HB3 0.00 0.09 0.15 -0.04 3.06 3.26 2x3oA1 PHE 69 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 2x3oA1 PHE 69 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 2x3oA1 PHE 69 HZ 0.02 -0.05 -0.41 -0.04 7.32 6.84 2x3oA1 ALA 70 H 0.19 0.62 0.15 -0.55 8.40 8.82 2x3oA1 ALA 70 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 2x3oA1 ALA 70 HB3 0.08 -0.03 0.16 -0.04 1.41 1.58 2x3oA1 GLN 71 H 0.02 0.63 -0.13 -0.55 8.47 8.44 2x3oA1 GLN 71 HA -0.02 -0.04 0.45 -0.75 4.36 3.99 2x3oA1 GLN 71 HB2 -0.00 0.02 0.03 -0.04 2.15 2.16 2x3oA1 GLN 71 HB3 -0.02 -0.04 -0.11 -0.04 2.02 1.80 2x3oA1 GLN 71 HG2 -0.01 -0.04 0.00 -0.04 2.40 2.32 2x3oA1 GLN 71 HG3 0.00 0.01 -0.06 -0.04 2.39 2.31 2x3oA1 GLN 71 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.83 2x3oA1 GLN 71 HE22 0.00 -0.00 -0.11 -0.04 7.69 7.54 2x3oA1 ALA 72 H -0.08 0.21 -0.31 -0.55 8.40 7.68 2x3oA1 ALA 72 HA -0.07 0.03 0.60 -0.75 4.34 4.15 2x3oA1 ALA 72 HB3 -0.09 -0.04 0.14 -0.04 1.41 1.38 2x3oA1 LYS 73 H -0.10 -0.00 0.13 -0.55 8.42 7.89 2x3oA1 LYS 73 HA -0.10 -0.02 0.49 -0.75 4.32 3.94 2x3oA1 LYS 73 HB2 -0.07 -0.02 0.17 -0.04 1.87 1.91 2x3oA1 LYS 73 HB3 -0.11 -0.01 0.14 -0.04 1.79 1.77 2x3oA1 LYS 73 HG2 -0.06 -0.03 0.00 -0.04 1.46 1.33 2x3oA1 LYS 73 HG3 -0.09 0.01 -0.15 -0.04 1.46 1.18 2x3oA1 LYS 73 HD2 -0.06 0.02 0.06 -0.04 1.69 1.67 2x3oA1 LYS 73 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 2x3oA1 LYS 73 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 2x3oA1 LYS 73 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 2x3oA1 ALA 74 H -0.13 0.02 0.13 -0.55 8.40 7.88 2x3oA1 ALA 74 HA -0.60 0.33 0.93 -0.75 4.34 4.25 2x3oA1 ALA 74 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 2x3oA1 PRO 75 HA 0.01 0.04 0.43 -0.51 4.44 4.41 2x3oA1 PRO 75 HB2 0.02 -0.07 0.04 -0.04 2.28 2.23 2x3oA1 PRO 75 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2x3oA1 PRO 75 HG2 -0.03 0.05 0.00 -0.04 2.03 2.02 2x3oA1 PRO 75 HG3 -0.04 0.03 -0.02 -0.04 2.03 1.96 2x3oA1 PRO 75 HD2 -0.13 0.13 -0.03 -0.04 3.68 3.61 2x3oA1 PRO 75 HD3 -0.16 0.09 -0.67 -0.04 3.65 2.87 2x3oA1 GLU 76 H 0.06 0.20 0.25 -0.55 8.60 8.56 2x3oA1 GLU 76 HA 0.18 0.13 0.26 -0.75 4.29 4.11 2x3oA1 GLU 76 HB2 0.05 -0.01 0.17 -0.04 2.09 2.26 2x3oA1 GLU 76 HB3 0.06 -0.01 -0.00 -0.04 1.99 2.00 2x3oA1 GLU 76 HG2 0.11 0.01 0.07 -0.04 2.34 2.48 2x3oA1 GLU 76 HG3 0.08 0.10 0.10 -0.04 2.34 2.58 2x3oA1 SER 77 H 0.05 0.09 -0.25 -0.55 8.46 7.81 2x3oA1 SER 77 HA 0.04 0.07 0.47 -0.75 4.49 4.32 2x3oA1 SER 77 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 2x3oA1 SER 77 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 2x3oA1 LYS 78 H 0.13 0.58 -0.69 -0.55 8.42 7.89 2x3oA1 LYS 78 HA 0.10 0.10 0.80 -0.75 4.32 4.56 2x3oA1 LYS 78 HB2 0.20 0.24 0.09 -0.04 1.87 2.36 2x3oA1 LYS 78 HB3 0.17 -0.07 0.15 -0.04 1.79 2.00 2x3oA1 LYS 78 HG2 0.06 0.02 -0.24 -0.04 1.46 1.26 2x3oA1 LYS 78 HG3 0.06 -0.04 -0.13 -0.04 1.46 1.30 2x3oA1 LYS 78 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 2x3oA1 LYS 78 HD3 0.05 0.06 0.01 -0.04 1.68 1.75 2x3oA1 LYS 78 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.98 2x3oA1 LYS 78 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2x3oA1 LYS 79 H 0.08 0.50 -0.12 -0.55 8.42 8.33 2x3oA1 LYS 79 HA -0.16 0.11 0.50 -0.75 4.32 4.02 2x3oA1 LYS 79 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 2x3oA1 LYS 79 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.61 2x3oA1 LYS 79 HG2 -0.06 -0.02 0.06 -0.04 1.46 1.40 2x3oA1 LYS 79 HG3 0.04 0.00 0.11 -0.04 1.46 1.57 2x3oA1 LYS 79 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2x3oA1 LYS 79 HD3 0.03 0.10 0.06 -0.04 1.68 1.82 2x3oA1 LYS 79 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2x3oA1 LYS 79 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2x3oA1 ALA 80 H 0.02 0.19 -0.18 -0.55 8.40 7.89 2x3oA1 ALA 80 HA -0.02 0.06 0.35 -0.75 4.34 3.98 2x3oA1 ALA 80 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2x3oA1 VAL 81 H 0.07 0.30 -0.69 -0.55 8.24 7.38 2x3oA1 VAL 81 HA 0.09 0.12 0.79 -0.75 4.13 4.37 2x3oA1 VAL 81 HB 0.19 -0.01 0.07 -0.04 2.12 2.34 2x3oA1 VAL 81 HG13 0.15 0.10 0.04 -0.04 0.97 1.21 2x3oA1 VAL 81 HG23 0.30 0.02 -0.08 -0.04 0.95 1.15 2x3oA1 LEU 82 H -0.11 0.26 -0.07 -0.55 8.37 7.91 2x3oA1 LEU 82 HA -0.03 0.07 0.43 -0.75 4.35 4.06 2x3oA1 LEU 82 HB2 -1.26 0.04 0.12 -0.04 1.64 0.50 2x3oA1 LEU 82 HB3 -0.46 0.11 0.17 -0.04 1.64 1.42 2x3oA1 LEU 82 HG -0.19 -0.03 -0.18 -0.04 1.64 1.20 2x3oA1 LEU 82 HD13 -0.12 -0.00 -0.17 -0.04 0.93 0.59 2x3oA1 LEU 82 HD23 -0.44 -0.00 -0.01 -0.04 0.89 0.40 2x3oA1 GLU 83 H -0.08 0.56 -0.09 -0.55 8.60 8.44 2x3oA1 GLU 83 HA -0.04 0.06 0.39 -0.75 4.29 3.94 2x3oA1 GLU 83 HB2 -0.04 0.01 0.06 -0.04 2.09 2.08 2x3oA1 GLU 83 HB3 -0.03 -0.01 -0.00 -0.04 1.99 1.90 2x3oA1 GLU 83 HG2 -0.06 -0.01 -0.04 -0.04 2.34 2.20 2x3oA1 GLU 83 HG3 -0.08 0.28 -0.04 -0.04 2.34 2.46 2x3oA1 ARG 84 H -0.03 0.35 -0.37 -0.55 8.46 7.85 2x3oA1 ARG 84 HA -0.09 0.02 0.43 -0.75 4.34 3.95 2x3oA1 ARG 84 HB2 -0.12 0.15 0.23 -0.04 1.90 2.12 2x3oA1 ARG 84 HB3 -0.37 -0.02 -0.02 -0.04 1.80 1.35 2x3oA1 ARG 84 HG2 -0.12 -0.05 0.06 -0.04 1.67 1.52 2x3oA1 ARG 84 HG3 -0.07 -0.00 0.07 -0.04 1.67 1.62 2x3oA1 ARG 84 HD2 -0.07 -0.04 0.02 -0.04 3.22 3.09 2x3oA1 ARG 84 HD3 -0.05 0.04 0.02 -0.04 3.22 3.19 2x3oA1 TYR 85 H 0.09 0.52 -0.16 -0.55 8.29 8.19 2x3oA1 TYR 85 HA 0.00 0.03 0.63 -0.75 4.56 4.47 2x3oA1 TYR 85 HB2 0.01 0.12 0.10 -0.04 3.06 3.25 2x3oA1 TYR 85 HB3 0.01 -0.01 0.10 -0.04 2.98 3.04 2x3oA1 TYR 85 HD2 0.02 0.16 0.05 -0.04 7.15 7.34 2x3oA1 TYR 85 HE2 0.03 -0.02 0.00 -0.04 6.85 6.81 2x3oA1 GLN 86 H 0.04 0.37 -0.32 -0.55 8.47 8.02 2x3oA1 GLN 86 HA 0.05 0.12 0.71 -0.75 4.36 4.48 2x3oA1 GLN 86 HB2 -0.00 0.09 0.15 -0.04 2.15 2.34 2x3oA1 GLN 86 HB3 0.01 -0.08 0.07 -0.04 2.02 1.98 2x3oA1 GLN 86 HG2 0.02 0.05 0.10 -0.04 2.40 2.53 2x3oA1 GLN 86 HG3 0.01 0.08 0.01 -0.04 2.39 2.45 2x3oA1 GLN 86 HE21 -0.03 -0.07 -0.10 -0.04 6.97 6.73 2x3oA1 GLN 86 HE22 -0.01 0.32 0.01 -0.04 7.69 7.97 2x3oA1 ALA 87 H -0.01 0.32 -0.27 -0.55 8.40 7.90 2x3oA1 ALA 87 HA 0.02 0.10 0.83 -0.75 4.34 4.53 2x3oA1 ALA 87 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 2x3oA1 LYS 88 H -0.01 0.34 -0.08 -0.55 8.42 8.11 2x3oA1 LYS 88 HA -0.00 0.04 0.37 -0.75 4.32 3.97 2x3oA1 LYS 88 HB2 -0.01 0.07 0.16 -0.04 1.87 2.05 2x3oA1 LYS 88 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 2x3oA1 LYS 88 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.36 2x3oA1 LYS 88 HG3 -0.07 0.01 0.05 -0.04 1.46 1.40 2x3oA1 LYS 88 HD2 -0.24 0.02 -0.02 -0.04 1.69 1.40 2x3oA1 LYS 88 HD3 -0.20 -0.00 -0.01 -0.04 1.68 1.43 2x3oA1 LYS 88 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.80 2x3oA1 LYS 88 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 2x3oA1 ALA 89 H 0.04 0.34 -0.24 -0.55 8.40 8.00 2x3oA1 ALA 89 HA 0.02 0.05 0.49 -0.75 4.34 4.14 2x3oA1 ALA 89 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 2x3oA1 ASN 90 H 0.05 0.34 -0.27 -0.55 8.53 8.11 2x3oA1 ASN 90 HA 0.17 0.00 0.50 -0.75 4.76 4.68 2x3oA1 ASN 90 HB2 0.07 0.21 0.16 -0.04 2.88 3.27 2x3oA1 ASN 90 HB3 0.11 -0.03 0.01 -0.04 2.79 2.83 2x3oA1 ASN 90 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 2x3oA1 ASN 90 HD22 0.07 -0.03 0.02 -0.04 7.74 7.76 2x3oA1 ALA 91 H 0.05 0.49 -0.17 -0.55 8.40 8.22 2x3oA1 ALA 91 HA 0.06 -0.03 0.34 -0.75 4.34 3.95 2x3oA1 ALA 91 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2x3oA1 GLU 92 H 0.02 0.33 -0.73 -0.55 8.60 7.68 2x3oA1 GLU 92 HA 0.01 0.04 0.41 -0.75 4.29 4.00 2x3oA1 GLU 92 HB2 0.01 0.16 0.19 -0.04 2.09 2.41 2x3oA1 GLU 92 HB3 -0.01 0.11 0.20 -0.04 1.99 2.25 2x3oA1 GLU 92 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2x3oA1 GLU 92 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2x3oA1 LEU 93 H -0.02 0.65 0.09 -0.55 8.37 8.54 2x3oA1 LEU 93 HA -0.10 0.02 0.38 -0.75 4.35 3.90 2x3oA1 LEU 93 HB2 -0.30 0.13 0.20 -0.04 1.64 1.63 2x3oA1 LEU 93 HB3 -0.78 -0.07 -0.06 -0.04 1.64 0.69 2x3oA1 LEU 93 HG -0.23 0.09 -0.05 -0.04 1.64 1.42 2x3oA1 LEU 93 HD13 -0.68 -0.01 -0.08 -0.04 0.93 0.12 2x3oA1 LEU 93 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 2x3oA1 ASP 94 H 0.13 0.86 0.04 -0.55 8.40 8.88 2x3oA1 ASP 94 HA 0.23 -0.09 0.40 -0.75 4.63 4.42 2x3oA1 ASP 94 HB2 0.10 0.13 0.05 -0.04 2.71 2.95 2x3oA1 ASP 94 HB3 0.10 -0.05 0.01 -0.04 2.70 2.71 2x3oA1 ARG 95 H 0.04 0.23 -1.02 -0.55 8.46 7.16 2x3oA1 ARG 95 HA 0.03 0.02 0.41 -0.75 4.34 4.05 2x3oA1 ARG 95 HB2 0.02 0.21 0.23 -0.04 1.90 2.32 2x3oA1 ARG 95 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 2x3oA1 ARG 95 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 2x3oA1 ARG 95 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 2x3oA1 ARG 95 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 2x3oA1 ARG 95 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 2x3oA1 ALA 96 H 0.01 0.24 0.03 -0.55 8.40 8.13 2x3oA1 ALA 96 HA 0.01 0.10 0.59 -0.75 4.34 4.29 2x3oA1 ALA 96 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2x3oA1 ILE 97 H 0.04 0.70 0.08 -0.55 8.25 8.52 2x3oA1 ILE 97 HA 0.06 0.22 0.85 -0.75 4.18 4.55 2x3oA1 ILE 97 HB 0.11 -0.05 0.12 -0.04 1.89 2.04 2x3oA1 ILE 97 HG12 -0.03 0.01 0.01 -0.04 1.49 1.44 2x3oA1 ILE 97 HG13 0.16 0.01 -0.30 -0.04 1.21 1.03 2x3oA1 ILE 97 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 2x3oA1 ILE 97 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.81 2x3oA1 GLY 98 H 0.10 0.33 -0.22 -0.55 8.43 8.10 2x3oA1 GLY 98 HA2 0.24 0.00 0.52 -0.51 4.01 4.26 2x3oA1 GLY 98 HA3 0.14 0.18 0.45 -0.51 4.01 4.27 2x3oA1 TRP 99 H 0.32 0.15 0.21 -0.55 7.97 8.11 2x3oA1 TRP 99 HA 0.03 0.13 0.51 -0.75 4.62 4.54 2x3oA1 TRP 99 HB2 0.00 0.10 0.20 -0.04 3.23 3.49 2x3oA1 TRP 99 HB3 0.00 -0.01 0.17 -0.04 3.23 3.35 2x3oA1 TRP 99 HD1 -0.00 0.02 -0.06 -0.04 7.22 7.14 2x3oA1 TRP 99 HE1 -0.01 0.03 -0.04 -0.04 10.20 10.14 2x3oA1 TRP 99 HE3 0.02 0.09 0.05 -0.04 7.59 7.71 2x3oA1 TRP 99 HZ2 -0.01 0.03 -0.06 -0.04 7.44 7.35 2x3oA1 TRP 99 HZ3 0.03 0.10 -0.17 -0.04 7.13 7.05 2x3oA1 TRP 99 HH2 0.01 0.04 -0.06 -0.04 7.19 7.14 2x3oA1 ASP 100 H 0.05 0.12 -0.19 -0.55 8.40 7.83 2x3oA1 ASP 100 HA -0.37 0.06 0.40 -0.75 4.63 3.97 2x3oA1 ASP 100 HB2 -0.08 0.04 0.05 -0.04 2.71 2.68 2x3oA1 ASP 100 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.67 2x3oA1 LYS 101 H -0.04 0.24 -0.54 -0.55 8.42 7.53 2x3oA1 LYS 101 HA -0.07 0.07 0.50 -0.75 4.32 4.07 2x3oA1 LYS 101 HB2 0.01 0.11 -0.09 -0.04 1.87 1.86 2x3oA1 LYS 101 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 2x3oA1 LYS 101 HG2 0.03 -0.12 -0.07 -0.04 1.46 1.26 2x3oA1 LYS 101 HG3 0.02 0.29 -0.21 -0.04 1.46 1.51 2x3oA1 LYS 101 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 2x3oA1 LYS 101 HD3 -0.03 -0.15 -0.24 -0.04 1.68 1.22 2x3oA1 LYS 101 HE2 0.01 0.24 0.10 -0.04 2.99 3.31 2x3oA1 LYS 101 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 2x3oA1 ILE 102 H -0.16 0.22 -0.28 -0.55 8.25 7.48 2x3oA1 ILE 102 HA -0.05 0.12 0.45 -0.75 4.18 3.95 2x3oA1 ILE 102 HB 0.10 0.05 0.10 -0.04 1.89 2.11 2x3oA1 ILE 102 HG12 0.10 -0.04 -0.02 -0.04 1.49 1.48 2x3oA1 ILE 102 HG13 0.05 0.02 -0.13 -0.04 1.21 1.11 2x3oA1 ILE 102 HG23 0.16 -0.02 -0.18 -0.04 0.93 0.85 2x3oA1 ILE 102 HD13 0.18 0.05 -0.07 -0.04 0.88 0.99 2x3oA1 LYS 103 H -0.74 0.49 -0.02 -0.55 8.42 7.60 2x3oA1 LYS 103 HA -0.71 -0.03 0.22 -0.75 4.32 3.04 2x3oA1 LYS 103 HB2 -2.34 0.01 0.11 -0.04 1.87 -0.39 2x3oA1 LYS 103 HB3 -0.78 0.11 0.15 -0.04 1.79 1.23 2x3oA1 LYS 103 HG2 -0.27 0.02 -0.10 -0.04 1.46 1.07 2x3oA1 LYS 103 HG3 -0.23 -0.10 -0.07 -0.04 1.46 1.02 2x3oA1 LYS 103 HD2 0.24 -0.04 -0.03 -0.04 1.69 1.82 2x3oA1 LYS 103 HD3 -0.60 0.03 -0.03 -0.04 1.68 1.04 2x3oA1 LYS 103 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2x3oA1 LYS 103 HE3 0.12 -0.01 -0.03 -0.04 2.99 3.03 2x3oA1 PRO 104 HA -0.07 -0.03 0.32 -0.51 4.44 4.15 2x3oA1 PRO 104 HB2 -0.06 0.06 -0.05 -0.04 2.28 2.19 2x3oA1 PRO 104 HB3 -0.07 -0.00 0.07 -0.04 2.02 1.98 2x3oA1 PRO 104 HG2 -0.12 0.19 -0.18 -0.04 2.03 1.87 2x3oA1 PRO 104 HG3 -0.12 0.11 0.02 -0.04 2.03 2.00 2x3oA1 PRO 104 HD2 -0.34 0.05 -0.21 -0.04 3.68 3.15 2x3oA1 PRO 104 HD3 -0.23 0.07 0.08 -0.04 3.65 3.53 2x3oA1 GLU 105 H -0.07 0.31 -0.29 -0.55 8.60 8.00 2x3oA1 GLU 105 HA -0.01 -0.01 0.40 -0.75 4.29 3.92 2x3oA1 GLU 105 HB2 -0.01 0.16 0.09 -0.04 2.09 2.30 2x3oA1 GLU 105 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 2x3oA1 GLU 105 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 2x3oA1 GLU 105 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 2x3oA1 LEU 106 H -0.01 0.52 -0.19 -0.55 8.37 8.14 2x3oA1 LEU 106 HA 0.12 0.03 0.46 -0.75 4.35 4.20 2x3oA1 LEU 106 HB2 0.09 0.14 0.09 -0.04 1.64 1.91 2x3oA1 LEU 106 HB3 0.25 -0.06 0.02 -0.04 1.64 1.80 2x3oA1 LEU 106 HG 0.35 -0.03 -0.01 -0.04 1.64 1.91 2x3oA1 LEU 106 HD13 0.13 0.01 -0.05 -0.04 0.93 0.99 2x3oA1 LEU 106 HD23 0.36 -0.01 -0.06 -0.04 0.89 1.14 2x3oA1 ILE 107 H 0.07 0.51 0.04 -0.55 8.25 8.32 2x3oA1 ILE 107 HA 0.21 -0.03 0.40 -0.75 4.18 4.00 2x3oA1 ILE 107 HB 0.03 0.17 0.15 -0.04 1.89 2.20 2x3oA1 ILE 107 HG12 0.10 -0.05 -0.14 -0.04 1.49 1.37 2x3oA1 ILE 107 HG13 0.05 0.11 -0.01 -0.04 1.21 1.33 2x3oA1 ILE 107 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.81 2x3oA1 ILE 107 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2x3oA1 LYS 108 H 0.04 0.49 -0.09 -0.55 8.42 8.31 2x3oA1 LYS 108 HA 0.04 -0.07 0.43 -0.75 4.32 3.96 2x3oA1 LYS 108 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2x3oA1 LYS 108 HB3 0.01 0.17 0.07 -0.04 1.79 2.00 2x3oA1 LYS 108 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.43 2x3oA1 LYS 108 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 2x3oA1 LYS 108 HD2 0.01 -0.06 0.05 -0.04 1.69 1.66 2x3oA1 LYS 108 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 2x3oA1 LYS 108 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2x3oA1 LYS 108 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 2x3oA1 LEU 109 H 0.04 0.48 -0.29 -0.55 8.37 8.05 2x3oA1 LEU 109 HA -0.06 -0.01 0.37 -0.75 4.35 3.89 2x3oA1 LEU 109 HB2 -0.05 0.04 0.16 -0.04 1.64 1.75 2x3oA1 LEU 109 HB3 -0.12 0.13 0.19 -0.04 1.64 1.80 2x3oA1 LEU 109 HG -0.31 -0.03 -0.09 -0.04 1.64 1.17 2x3oA1 LEU 109 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 2x3oA1 LEU 109 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.67 2x3oA1 TYR 110 H 0.19 0.49 -0.03 -0.55 8.29 8.39 2x3oA1 TYR 110 HA 0.25 0.09 0.59 -0.75 4.56 4.73 2x3oA1 TYR 110 HB2 0.13 0.05 0.14 -0.04 3.06 3.35 2x3oA1 TYR 110 HB3 0.07 -0.09 0.03 -0.04 2.98 2.95 2x3oA1 TYR 110 HD2 0.17 0.02 -0.05 -0.04 7.15 7.25 2x3oA1 TYR 110 HE2 0.21 -0.01 -0.05 -0.04 6.85 6.96 2x3oA1 THR 111 H 0.14 0.65 -0.02 -0.55 8.28 8.51 2x3oA1 THR 111 HA 0.13 0.05 0.34 -0.75 4.39 4.16 2x3oA1 THR 111 HB 0.05 -0.08 0.05 -0.04 4.32 4.30 2x3oA1 THR 111 HG23 0.08 0.01 -0.09 -0.04 1.22 1.18 2x3oA1 THR 112 H 0.02 0.43 -0.37 -0.55 8.28 7.81 2x3oA1 THR 112 HA -0.01 -0.02 0.25 -0.75 4.39 3.86 2x3oA1 THR 112 HB -0.05 0.13 0.09 -0.04 4.32 4.45 2x3oA1 THR 112 HG23 -0.04 -0.03 0.03 -0.04 1.22 1.14 2x3oA1 ASN 113 H -0.01 0.14 -0.76 -0.55 8.53 7.35 2x3oA1 ASN 113 HA -0.23 0.14 0.74 -0.75 4.76 4.66 2x3oA1 ASN 113 HB2 -0.19 0.23 0.14 -0.04 2.88 3.02 2x3oA1 ASN 113 HB3 -0.68 -0.09 -0.01 -0.04 2.79 1.97 2x3oA1 ASN 113 HD21 -0.12 -0.11 -0.01 -0.04 7.03 6.75 2x3oA1 ASN 113 HD22 -0.15 0.74 0.17 -0.04 7.74 8.46 2x3oA1 PHE 114 H 0.08 0.37 0.08 -0.55 8.34 8.32 2x3oA1 PHE 114 HA -0.01 0.04 0.83 -0.75 4.62 4.73 2x3oA1 PHE 114 HB2 0.01 0.14 0.10 -0.04 3.15 3.35 2x3oA1 PHE 114 HB3 -0.03 -0.12 0.01 -0.04 3.06 2.88 2x3oA1 PHE 114 HD2 0.07 0.01 0.03 -0.04 7.28 7.36 2x3oA1 PHE 114 HE2 0.09 -0.01 -0.03 -0.04 7.38 7.38 2x3oA1 PHE 114 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.29 2x3oA1 THR 115 H 0.13 0.06 0.13 -0.55 8.28 8.06 2x3oA1 THR 115 HA 0.05 0.26 0.65 -0.75 4.39 4.59 2x3oA1 THR 115 HB 0.03 -0.14 0.22 -0.04 4.32 4.40 2x3oA1 THR 115 HG23 0.02 0.06 0.03 -0.04 1.22 1.29 2x3oA1 GLU 116 H 0.04 0.18 0.20 -0.55 8.60 8.47 2x3oA1 GLU 116 HA 0.04 0.18 0.48 -0.75 4.29 4.24 2x3oA1 GLU 116 HB2 0.03 -0.00 0.14 -0.04 2.09 2.22 2x3oA1 GLU 116 HB3 0.03 0.00 0.21 -0.04 1.99 2.19 2x3oA1 GLU 116 HG2 0.02 0.02 -0.25 -0.04 2.34 2.08 2x3oA1 GLU 116 HG3 0.02 0.00 0.00 -0.04 2.34 2.33 2x3oA1 SER 117 H 0.03 0.10 0.07 -0.55 8.46 8.11 2x3oA1 SER 117 HA 0.02 0.11 0.41 -0.75 4.49 4.27 2x3oA1 SER 117 HB2 0.02 0.04 0.13 -0.04 3.95 4.09 2x3oA1 SER 117 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 2x3oA1 GLU 118 H 0.05 -0.05 -0.50 -0.55 8.60 7.55 2x3oA1 GLU 118 HA 0.03 0.07 0.29 -0.75 4.29 3.93 2x3oA1 GLU 118 HB2 0.11 -0.21 0.08 -0.04 2.09 2.04 2x3oA1 GLU 118 HB3 0.21 0.13 -0.00 -0.04 1.99 2.28 2x3oA1 GLU 118 HG2 0.13 0.08 0.06 -0.04 2.34 2.57 2x3oA1 GLU 118 HG3 0.07 -0.03 0.03 -0.04 2.34 2.37 2x3oA1 LEU 119 H 0.01 0.41 -0.26 -0.55 8.37 7.98 2x3oA1 LEU 119 HA -0.24 0.05 0.50 -0.75 4.35 3.92 2x3oA1 LEU 119 HB2 -0.01 0.06 0.13 -0.04 1.64 1.79 2x3oA1 LEU 119 HB3 -0.07 -0.03 -0.10 -0.04 1.64 1.40 2x3oA1 LEU 119 HG 0.05 0.17 -0.06 -0.04 1.64 1.77 2x3oA1 LEU 119 HD13 0.06 -0.04 -0.15 -0.04 0.93 0.76 2x3oA1 LEU 119 HD23 -0.20 0.01 -0.09 -0.04 0.89 0.57 2x3oA1 LYS 120 H 0.00 0.54 -0.12 -0.55 8.42 8.28 2x3oA1 LYS 120 HA 0.02 0.02 0.39 -0.75 4.32 3.99 2x3oA1 LYS 120 HB2 0.01 0.10 0.25 -0.04 1.87 2.19 2x3oA1 LYS 120 HB3 0.02 -0.00 -0.04 -0.04 1.79 1.72 2x3oA1 LYS 120 HG2 0.02 -0.00 0.06 -0.04 1.46 1.49 2x3oA1 LYS 120 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2x3oA1 LYS 120 HD2 0.01 -0.02 0.02 -0.04 1.69 1.67 2x3oA1 LYS 120 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2x3oA1 LYS 120 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2x3oA1 LYS 120 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2x3oA1 ASP 121 H -0.00 0.41 -0.25 -0.55 8.40 8.01 2x3oA1 ASP 121 HA 0.03 0.05 0.50 -0.75 4.63 4.46 2x3oA1 ASP 121 HB2 -0.00 0.11 0.07 -0.04 2.71 2.85 2x3oA1 ASP 121 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 2x3oA1 LEU 122 H -0.04 0.35 -0.14 -0.55 8.37 8.00 2x3oA1 LEU 122 HA 0.14 0.03 0.50 -0.75 4.35 4.27 2x3oA1 LEU 122 HB2 -0.21 0.09 0.21 -0.04 1.64 1.70 2x3oA1 LEU 122 HB3 0.03 0.00 0.04 -0.04 1.64 1.68 2x3oA1 LEU 122 HG -0.26 0.15 0.09 -0.04 1.64 1.58 2x3oA1 LEU 122 HD13 -1.07 -0.01 -0.02 -0.04 0.93 -0.21 2x3oA1 LEU 122 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.82 2x3oA1 ASN 123 H 0.07 0.69 -0.13 -0.55 8.53 8.61 2x3oA1 ASN 123 HA 0.19 0.06 0.39 -0.75 4.76 4.64 2x3oA1 ASN 123 HB2 0.05 0.12 0.13 -0.04 2.88 3.14 2x3oA1 ASN 123 HB3 0.06 -0.04 -0.02 -0.04 2.79 2.75 2x3oA1 ASN 123 HD21 0.05 0.10 0.05 -0.04 7.03 7.19 2x3oA1 ASN 123 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.68 2x3oA1 ALA 124 H 0.07 0.41 -0.18 -0.55 8.40 8.15 2x3oA1 ALA 124 HA 0.03 0.02 0.32 -0.75 4.34 3.95 2x3oA1 ALA 124 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 2x3oA1 PHE 125 H 0.17 0.68 -0.14 -0.55 8.34 8.50 2x3oA1 PHE 125 HA -0.09 -0.03 0.48 -0.75 4.62 4.23 2x3oA1 PHE 125 HB2 -0.11 -0.01 0.13 -0.04 3.15 3.12 2x3oA1 PHE 125 HB3 -0.17 0.12 0.19 -0.04 3.06 3.16 2x3oA1 PHE 125 HD2 -0.91 0.03 -0.06 -0.04 7.28 6.30 2x3oA1 PHE 125 HE2 -0.40 0.01 -0.05 -0.04 7.38 6.89 2x3oA1 PHE 125 HZ -0.16 0.00 -0.08 -0.04 7.32 7.04 2x3oA1 TYR 126 H 0.25 0.76 -0.04 -0.55 8.29 8.72 2x3oA1 TYR 126 HA -0.19 0.00 0.41 -0.75 4.56 4.03 2x3oA1 TYR 126 HB2 0.08 0.08 0.08 -0.04 3.06 3.26 2x3oA1 TYR 126 HB3 -0.05 0.03 0.03 -0.04 2.98 2.95 2x3oA1 TYR 126 HD2 0.17 0.12 0.05 -0.04 7.15 7.44 2x3oA1 TYR 126 HE2 0.19 -0.03 0.01 -0.04 6.85 6.98 2x3oA1 GLN 127 H 0.01 0.39 -0.48 -0.55 8.47 7.84 2x3oA1 GLN 127 HA -0.02 0.07 0.69 -0.75 4.36 4.35 2x3oA1 GLN 127 HB2 -0.01 0.11 0.08 -0.04 2.15 2.29 2x3oA1 GLN 127 HB3 -0.02 -0.11 0.02 -0.04 2.02 1.87 2x3oA1 GLN 127 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.31 2x3oA1 GLN 127 HG3 0.02 0.08 -0.01 -0.04 2.39 2.43 2x3oA1 GLN 127 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 2x3oA1 GLN 127 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 2x3oA1 SER 128 H -0.18 0.38 -0.28 -0.55 8.46 7.84 2x3oA1 SER 128 HA -0.10 0.05 0.28 -0.75 4.49 3.97 2x3oA1 SER 128 HB2 -0.43 -0.19 0.13 -0.04 3.95 3.43 2x3oA1 SER 128 HB3 -0.19 -0.19 0.14 -0.04 3.93 3.66 2x3oA1 PRO 129 HA -0.06 0.16 0.76 -0.51 4.44 4.78 2x3oA1 PRO 129 HB2 -0.06 -0.07 0.18 -0.04 2.28 2.30 2x3oA1 PRO 129 HB3 -0.04 0.05 0.13 -0.04 2.02 2.11 2x3oA1 PRO 129 HG2 -0.04 0.03 0.13 -0.04 2.03 2.11 2x3oA1 PRO 129 HG3 -0.04 0.09 0.13 -0.04 2.03 2.17 2x3oA1 PRO 129 HD2 -0.06 0.05 0.25 -0.04 3.68 3.88 2x3oA1 PRO 129 HD3 -0.05 0.24 0.12 -0.04 3.65 3.91 2x3oA1 LEU 130 H -0.12 0.17 -0.02 -0.55 8.37 7.86 2x3oA1 LEU 130 HA -0.09 0.02 0.28 -0.75 4.35 3.80 2x3oA1 LEU 130 HB2 -0.08 -0.00 0.10 -0.04 1.64 1.62 2x3oA1 LEU 130 HB3 -0.20 0.03 0.05 -0.04 1.64 1.48 2x3oA1 LEU 130 HG -0.10 0.05 -0.19 -0.04 1.64 1.37 2x3oA1 LEU 130 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2x3oA1 LEU 130 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 2x3oA1 GLY 131 H -0.37 0.00 -0.60 -0.55 8.43 6.91 2x3oA1 GLY 131 HA2 -1.02 -0.05 0.32 -0.51 4.01 2.76 2x3oA1 GLY 131 HA3 -0.47 0.22 0.29 -0.51 4.01 3.55 2x3oA1 LYS 132 H -0.11 0.52 -0.29 -0.55 8.42 7.98 2x3oA1 LYS 132 HA 0.03 0.11 0.19 -0.75 4.32 3.90 2x3oA1 LYS 132 HB2 -0.03 0.02 0.20 -0.04 1.87 2.02 2x3oA1 LYS 132 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 2x3oA1 LYS 132 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2x3oA1 LYS 132 HG3 -0.03 0.17 -0.04 -0.04 1.46 1.52 2x3oA1 LYS 132 HD2 -0.03 0.00 0.02 -0.04 1.69 1.64 2x3oA1 LYS 132 HD3 -0.01 -0.11 0.02 -0.04 1.68 1.55 2x3oA1 LYS 132 HE2 -0.01 -0.11 0.01 -0.04 2.99 2.84 2x3oA1 LYS 132 HE3 0.00 -0.05 0.02 -0.04 2.99 2.93 2x3oA1 LYS 133 H -0.05 0.42 0.04 -0.55 8.42 8.27 2x3oA1 LYS 133 HA -0.01 0.01 0.33 -0.75 4.32 3.91 2x3oA1 LYS 133 HB2 -0.03 0.01 0.07 -0.04 1.87 1.87 2x3oA1 LYS 133 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 2x3oA1 LYS 133 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.34 2x3oA1 LYS 133 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 2x3oA1 LYS 133 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2x3oA1 LYS 133 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 2x3oA1 LYS 133 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 2x3oA1 LYS 133 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2x3oA1 VAL 134 H -0.02 0.57 -0.38 -0.55 8.24 7.86 2x3oA1 VAL 134 HA 0.06 -0.09 0.31 -0.75 4.13 3.65 2x3oA1 VAL 134 HB 0.04 0.29 0.16 -0.04 2.12 2.58 2x3oA1 VAL 134 HG13 0.23 -0.02 -0.17 -0.04 0.97 0.97 2x3oA1 VAL 134 HG23 0.12 -0.04 0.03 -0.04 0.95 1.02 2x3oA1 LEU 135 H 0.10 0.50 -0.09 -0.55 8.37 8.33 2x3oA1 LEU 135 HA 0.15 -0.06 0.24 -0.75 4.35 3.93 2x3oA1 LEU 135 HB2 0.21 0.19 0.23 -0.04 1.64 2.23 2x3oA1 LEU 135 HB3 0.09 0.06 0.10 -0.04 1.64 1.84 2x3oA1 LEU 135 HG 0.04 -0.01 0.09 -0.04 1.64 1.71 2x3oA1 LEU 135 HD13 -0.00 -0.03 0.08 -0.04 0.93 0.94 2x3oA1 LEU 135 HD23 0.03 -0.03 0.08 -0.04 0.89 0.93 2x3oA1 GLU 136 H 0.04 0.33 -0.75 -0.55 8.60 7.67 2x3oA1 GLU 136 HA 0.00 0.09 0.74 -0.75 4.29 4.37 2x3oA1 GLU 136 HB2 -0.00 0.01 -0.03 -0.04 2.09 2.03 2x3oA1 GLU 136 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 2x3oA1 GLU 136 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.18 2x3oA1 GLU 136 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 2x3oA1 LYS 137 H 0.03 0.50 0.11 -0.55 8.42 8.50 2x3oA1 LYS 137 HA 0.01 0.08 0.57 -0.75 4.32 4.22 2x3oA1 LYS 137 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 2x3oA1 LYS 137 HB3 0.02 -0.11 0.11 -0.04 1.79 1.77 2x3oA1 LYS 137 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.33 2x3oA1 LYS 137 HG3 0.01 0.16 0.02 -0.04 1.46 1.61 2x3oA1 LYS 137 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 2x3oA1 LYS 137 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2x3oA1 LYS 137 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2x3oA1 LYS 137 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 2x3oA1 PRO 139 HA 0.02 -0.08 0.39 -0.51 4.44 4.27 2x3oA1 PRO 139 HB2 0.01 -0.07 -0.04 -0.04 2.28 2.14 2x3oA1 PRO 139 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2x3oA1 PRO 139 HG2 0.01 0.13 -0.09 -0.04 2.03 2.04 2x3oA1 PRO 139 HG3 0.02 -0.00 0.04 -0.04 2.03 2.04 2x3oA1 PRO 139 HD2 0.03 0.05 -0.18 -0.04 3.68 3.54 2x3oA1 PRO 139 HD3 0.04 0.01 0.10 -0.04 3.65 3.76 2x3oA1 ARG 140 H 0.01 0.40 0.06 -0.55 8.46 8.38 2x3oA1 ARG 140 HA 0.01 -0.00 0.33 -0.75 4.34 3.92 2x3oA1 ARG 140 HB2 0.00 0.09 0.23 -0.04 1.90 2.18 2x3oA1 ARG 140 HB3 0.01 0.05 0.18 -0.04 1.80 2.00 2x3oA1 ARG 140 HG2 0.00 -0.07 0.08 -0.04 1.67 1.64 2x3oA1 ARG 140 HG3 0.00 0.00 0.08 -0.04 1.67 1.72 2x3oA1 ARG 140 HD2 0.00 -0.01 0.02 -0.04 3.22 3.18 2x3oA1 ARG 140 HD3 0.00 0.05 0.04 -0.04 3.22 3.27 2x3oA1 LEU 141 H 0.02 0.53 -0.46 -0.55 8.37 7.91 2x3oA1 LEU 141 HA 0.01 0.05 0.29 -0.75 4.35 3.95 2x3oA1 LEU 141 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 2x3oA1 LEU 141 HB3 0.02 0.04 -0.14 -0.04 1.64 1.53 2x3oA1 LEU 141 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 2x3oA1 LEU 141 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2x3oA1 LEU 141 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 2x3oA1 THR 142 H 0.02 0.53 -0.12 -0.55 8.28 8.16 2x3oA1 THR 142 HA 0.02 0.16 0.95 -0.75 4.39 4.76 2x3oA1 THR 142 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 2x3oA1 THR 142 HG23 0.03 0.01 -0.03 -0.04 1.22 1.18 2x3oA1 ALA 143 H 0.02 0.66 0.12 -0.55 8.40 8.65 2x3oA1 ALA 143 HA 0.01 -0.01 0.68 -0.75 4.34 4.27 2x3oA1 ALA 143 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2x3oA1 GLU 144 H 0.01 0.35 0.01 -0.55 8.60 8.42 2x3oA1 GLU 144 HA 0.01 0.12 0.78 -0.75 4.29 4.44 2x3oA1 GLU 144 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 2x3oA1 GLU 144 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2x3oA1 GLU 144 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 2x3oA1 GLU 144 HG3 0.01 0.07 0.02 -0.04 2.34 2.39 2x3oA1 SER 145 H 0.01 0.14 -0.47 -0.55 8.46 7.60 2x3oA1 SER 145 HA 0.01 0.14 0.68 -0.75 4.49 4.56 2x3oA1 SER 145 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2x3oA1 SER 145 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2x3oA1 ALA 146 H 0.01 0.69 0.03 -0.55 8.40 8.59 2x3oA1 ALA 146 HA 0.01 0.03 0.50 -0.75 4.34 4.12 2x3oA1 ALA 146 HB3 0.01 0.01 0.16 -0.04 1.41 1.54 2x3oA1 GLN 147 H 0.01 0.37 -0.03 -0.55 8.47 8.28 2x3oA1 GLN 147 HA 0.01 -0.02 0.41 -0.75 4.36 4.01 2x3oA1 GLN 147 HB2 0.01 0.05 0.20 -0.04 2.15 2.36 2x3oA1 GLN 147 HB3 0.01 0.10 0.07 -0.04 2.02 2.16 2x3oA1 GLN 147 HG2 0.01 -0.04 0.00 -0.04 2.40 2.33 2x3oA1 GLN 147 HG3 0.01 -0.04 0.07 -0.04 2.39 2.38 2x3oA1 GLN 147 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2x3oA1 GLN 147 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2x3oA1 LEU 148 H 0.01 0.13 -1.08 -0.55 8.37 6.89 2x3oA1 LEU 148 HA 0.01 0.10 0.80 -0.75 4.35 4.50 2x3oA1 LEU 148 HB2 0.01 0.03 0.07 -0.04 1.64 1.70 2x3oA1 LEU 148 HB3 0.01 0.09 0.20 -0.04 1.64 1.89 2x3oA1 LEU 148 HG 0.01 -0.06 -0.29 -0.04 1.64 1.25 2x3oA1 LEU 148 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2x3oA1 LEU 148 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2x3oA1 THR 149 H 0.01 0.88 0.29 -0.55 8.28 8.91 2x3oA1 THR 149 HA 0.01 0.01 0.66 -0.75 4.39 4.32 2x3oA1 THR 149 HB 0.01 0.00 0.09 -0.04 4.32 4.38 2x3oA1 THR 149 HG23 0.01 -0.02 0.08 -0.04 1.22 1.25 2x3oA1 GLN 150 H 0.01 0.73 -0.09 -0.55 8.47 8.56 2x3oA1 GLN 150 HA 0.01 0.03 0.55 -0.75 4.36 4.19 2x3oA1 GLN 150 HB2 0.01 -0.03 -0.00 -0.04 2.15 2.08 2x3oA1 GLN 150 HB3 0.01 0.10 -0.00 -0.04 2.02 2.08 2x3oA1 GLN 150 HG2 0.01 -0.03 -0.33 -0.04 2.40 2.00 2x3oA1 GLN 150 HG3 0.01 -0.03 -0.06 -0.04 2.39 2.27 2x3oA1 GLN 150 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 2x3oA1 GLN 150 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.55 2x3oA1 ALA 151 H 0.01 0.27 -0.36 -0.55 8.40 7.77 2x3oA1 ALA 151 HA 0.00 0.05 0.49 -0.75 4.34 4.13 2x3oA1 ALA 151 HB3 0.00 0.05 0.15 -0.04 1.41 1.57 2x3oA1 LYS 152 H 0.00 0.32 -0.24 -0.55 8.42 7.95 2x3oA1 LYS 152 HA 0.00 0.09 0.65 -0.75 4.32 4.31 2x3oA1 LYS 152 HB2 0.00 0.07 0.18 -0.04 1.87 2.08 2x3oA1 LYS 152 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2x3oA1 LYS 152 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2x3oA1 LYS 152 HG3 0.00 0.09 0.02 -0.04 1.46 1.54 2x3oA1 LYS 152 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2x3oA1 LYS 152 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2x3oA1 LYS 152 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 2x3oA1 LYS 152 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2x3oA1 LEU 153 H 0.00 0.47 -0.06 -0.55 8.37 8.24 2x3oA1 LEU 153 HA 0.00 0.01 0.41 -0.75 4.35 4.02 2x3oA1 LEU 153 HB2 0.00 0.13 0.21 -0.04 1.64 1.94 2x3oA1 LEU 153 HB3 0.00 0.26 0.10 -0.04 1.64 1.96 2x3oA1 LEU 153 HG 0.00 -0.08 -0.13 -0.04 1.64 1.39 2x3oA1 LEU 153 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2x3oA1 LEU 153 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 2x3oA1 GLN 154 H 0.00 0.23 -0.81 -0.55 8.47 7.35 2x3oA1 GLN 154 HA 0.00 -0.02 0.30 -0.75 4.36 3.89 2x3oA1 GLN 154 HB2 0.00 0.29 0.07 -0.04 2.15 2.48 2x3oA1 GLN 154 HB3 0.00 -0.07 0.03 -0.04 2.02 1.94 2x3oA1 GLN 154 HG2 0.00 0.24 0.12 -0.04 2.40 2.72 2x3oA1 GLN 154 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 2x3oA1 GLN 154 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 2x3oA1 GLN 154 HE22 0.00 0.18 -0.01 -0.04 7.69 7.83 2x3oA1 GLY 155 H 0.00 0.55 -0.22 -0.55 8.43 8.22 2x3oA1 GLY 155 HA2 0.00 0.03 0.55 -0.51 4.01 4.09 2x3oA1 GLY 155 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 2x3oA1 ALA 156 H 0.00 0.31 -0.45 -0.55 8.40 7.72 2x3oA1 ALA 156 HA 0.00 0.16 0.94 -0.75 4.34 4.69 2x3oA1 ALA 156 HB3 0.00 0.03 0.01 -0.04 1.41 1.42 2x3oA1 VAL 157 H 0.00 0.21 0.07 -0.55 8.24 7.97 2x3oA1 VAL 157 HA 0.00 0.09 0.44 -0.75 4.13 3.91 2x3oA1 VAL 157 HB 0.00 0.00 0.00 -0.04 2.12 2.09 2x3oA1 VAL 157 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 2x3oA1 VAL 157 HG23 0.00 0.02 0.14 -0.04 0.95 1.07 2x3oA1 GLU 158 H 0.00 0.17 -0.06 -0.55 8.60 8.17 2x3oA1 GLU 158 HA 0.00 0.10 0.68 -0.75 4.29 4.31 2x3oA1 GLU 158 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 2x3oA1 GLU 158 HB3 0.00 0.04 -0.03 -0.04 1.99 1.96 2x3oA1 GLU 158 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 2x3oA1 GLU 158 HG3 0.00 -0.00 0.03 -0.04 2.34 2.32 2x3oA1 PRO 159 HA 0.00 0.03 0.29 -0.51 4.44 4.25 2x3oA1 PRO 159 HB2 0.00 0.10 0.01 -0.04 2.28 2.34 2x3oA1 PRO 159 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2x3oA1 PRO 159 HG2 0.00 0.20 0.10 -0.04 2.03 2.29 2x3oA1 PRO 159 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 2x3oA1 PRO 159 HD2 0.00 0.02 -0.39 -0.04 3.68 3.27 2x3oA1 PRO 159 HD3 0.00 0.04 -0.00 -0.04 3.65 3.65 2x3oA1 VAL 160 H 0.00 0.35 -0.54 -0.55 8.24 7.51 2x3oA1 VAL 160 HA 0.00 0.01 0.64 -0.75 4.13 4.03 2x3oA1 VAL 160 HB 0.00 0.16 0.18 -0.04 2.12 2.42 2x3oA1 VAL 160 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2x3oA1 VAL 160 HG23 0.00 -0.03 0.03 -0.04 0.95 0.91 2x3oA1 ASN 161 H 0.00 0.48 0.05 -0.55 8.53 8.51 2x3oA1 ASN 161 HA 0.00 -0.01 0.42 -0.75 4.76 4.41 2x3oA1 ASN 161 HB2 0.00 0.03 0.28 -0.04 2.88 3.15 2x3oA1 ASN 161 HB3 0.00 -0.05 0.04 -0.04 2.79 2.74 2x3oA1 ASN 161 HD21 0.00 -0.09 -0.02 -0.04 7.03 6.89 2x3oA1 ASN 161 HD22 0.00 -0.10 0.02 -0.04 7.74 7.63 2x3oA1 LYS 162 H 0.00 0.45 -0.31 -0.55 8.42 8.01 2x3oA1 LYS 162 HA 0.00 0.01 0.47 -0.75 4.32 4.05 2x3oA1 LYS 162 HB2 0.00 -0.05 0.01 -0.04 1.87 1.78 2x3oA1 LYS 162 HB3 0.00 0.12 0.07 -0.04 1.79 1.94 2x3oA1 LYS 162 HG2 0.00 0.00 -0.13 -0.04 1.46 1.30 2x3oA1 LYS 162 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.38 2x3oA1 LYS 162 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 2x3oA1 LYS 162 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2x3oA1 LYS 162 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2x3oA1 LYS 162 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2x3oA1 LEU 163 H 0.00 0.42 -0.05 -0.55 8.37 8.19 2x3oA1 LEU 163 HA 0.00 -0.05 0.41 -0.75 4.35 3.95 2x3oA1 LEU 163 HB2 0.00 0.16 0.25 -0.04 1.64 2.01 2x3oA1 LEU 163 HB3 0.00 -0.09 0.16 -0.04 1.64 1.67 2x3oA1 LEU 163 HG 0.00 0.11 0.14 -0.04 1.64 1.85 2x3oA1 LEU 163 HD13 0.00 -0.04 0.03 -0.04 0.93 0.88 2x3oA1 LEU 163 HD23 0.00 -0.03 0.04 -0.04 0.89 0.86 2x3oA1 ALA 165 HA 0.00 -0.10 0.34 -0.75 4.34 3.83 2x3oA1 ALA 165 HB3 0.00 -0.04 0.10 -0.04 1.41 1.43 2x3oA1 ASP 166 H 0.00 0.54 -1.00 -0.55 8.40 7.40 2x3oA1 ASP 166 HA 0.00 -0.04 0.32 -0.75 4.63 4.15 2x3oA1 ASP 166 HB2 0.00 0.13 0.15 -0.04 2.71 2.96 2x3oA1 ASP 166 HB3 0.00 -0.13 0.12 -0.04 2.70 2.65 2x3oA1 ASP 168 HA 0.00 -0.07 0.26 -0.75 4.63 4.07 2x3oA1 ASP 168 HB2 0.00 0.21 0.10 -0.04 2.71 2.98 2x3oA1 ASP 168 HB3 0.00 -0.07 -0.04 -0.04 2.70 2.55 2x3oA1 LYS 169 H 0.00 0.35 -0.77 -0.55 8.42 7.44 2x3oA1 LYS 169 HA 0.00 -0.03 0.39 -0.75 4.32 3.92 2x3oA1 LYS 169 HB2 0.00 0.18 0.14 -0.04 1.87 2.14 2x3oA1 LYS 169 HB3 0.00 -0.11 -0.02 -0.04 1.79 1.62 2x3oA1 LYS 169 HG2 0.00 0.05 0.01 -0.04 1.46 1.49 2x3oA1 LYS 169 HG3 0.00 -0.03 0.00 -0.04 1.46 1.40 2x3oA1 LYS 169 HD2 0.00 -0.05 0.01 -0.04 1.69 1.60 2x3oA1 LYS 169 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 2x3oA1 LYS 169 HE2 0.00 -0.06 0.00 -0.04 2.99 2.89 2x3oA1 LYS 169 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2x3oA1 GLU 170 H 0.00 0.26 0.03 -0.55 8.60 8.34 2x3oA1 GLU 170 HA 0.00 0.07 0.36 -0.75 4.29 3.96 2x3oA1 GLU 170 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 2x3oA1 GLU 170 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 2x3oA1 GLU 170 HG2 0.00 -0.05 0.01 -0.04 2.34 2.25 2x3oA1 GLU 170 HG3 0.00 0.25 0.11 -0.04 2.34 2.67