============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 43.974 13.684 25.965 -99.200 -91.000 TYR 15 0.840 46.016 14.639 16.700 -99.200 -91.000 HIS 34 0.900 55.114 -2.561 34.172 -99.200 -91.000 PHE 45 1.000 49.824 23.167 14.603 -99.200 -91.000 HIS 58 0.900 56.601 9.214 30.945 -99.200 -91.000 PHE 64 1.000 42.428 18.433 26.387 -99.200 -91.000 TYR 68 0.840 34.763 27.334 13.142 -99.200 -91.000 TYR 70 0.840 37.962 30.010 10.725 -99.200 -91.000 HIS 86 0.900 48.991 39.804 6.164 -99.200 -91.000 PHE 116 1.000 40.011 34.317 -3.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6oA1 LYS 19 HA 0.12 -0.07 0.17 -0.75 4.32 3.79 1x6oA1 LYS 19 HB2 0.12 -0.09 0.19 -0.04 1.87 2.04 1x6oA1 LYS 19 HB3 0.09 -0.00 0.08 -0.04 1.79 1.92 1x6oA1 LYS 19 HG2 0.12 -0.02 0.04 -0.04 1.46 1.56 1x6oA1 LYS 19 HG3 0.33 0.08 0.05 -0.04 1.46 1.88 1x6oA1 LYS 19 HD2 0.08 -0.02 0.04 -0.04 1.69 1.75 1x6oA1 LYS 19 HD3 0.09 -0.00 0.03 -0.04 1.68 1.76 1x6oA1 LYS 19 HE2 0.09 -0.03 0.04 -0.04 2.99 3.05 1x6oA1 LYS 19 HE3 0.18 0.11 0.09 -0.04 2.99 3.33 1x6oA1 THR 20 H 0.16 0.22 0.18 -0.55 8.28 8.29 1x6oA1 THR 20 HA -0.21 0.22 1.01 -0.75 4.39 4.65 1x6oA1 THR 20 HB -0.18 -0.02 -0.07 -0.04 4.32 4.00 1x6oA1 THR 20 HG23 -0.03 -0.03 -0.37 -0.04 1.22 0.75 1x6oA1 TYR 21 H -0.59 0.61 0.33 -0.55 8.29 8.08 1x6oA1 TYR 21 HA -0.09 0.14 0.54 -0.75 4.56 4.40 1x6oA1 TYR 21 HB2 -0.11 0.06 0.13 -0.04 3.06 3.10 1x6oA1 TYR 21 HB3 -0.31 0.01 0.04 -0.04 2.98 2.68 1x6oA1 TYR 21 HD2 -0.94 0.08 -0.20 -0.04 7.15 6.05 1x6oA1 TYR 21 HE2 -0.24 0.01 -0.16 -0.04 6.85 6.41 1x6oA1 PRO 22 HA -0.10 0.36 0.73 -0.51 4.44 4.92 1x6oA1 PRO 22 HB2 -0.03 -0.01 -0.10 -0.04 2.28 2.10 1x6oA1 PRO 22 HB3 -0.04 0.02 0.03 -0.04 2.02 1.98 1x6oA1 PRO 22 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1x6oA1 PRO 22 HG3 0.02 0.02 0.05 -0.04 2.03 2.07 1x6oA1 PRO 22 HD2 0.12 0.10 0.23 -0.04 3.68 4.09 1x6oA1 PRO 22 HD3 0.04 0.12 0.12 -0.04 3.65 3.90 1x6oA1 LEU 23 H -0.09 0.53 0.21 -0.55 8.37 8.47 1x6oA1 LEU 23 HA 0.01 0.08 0.64 -0.75 4.35 4.31 1x6oA1 LEU 23 HB2 -0.01 0.09 -0.21 -0.04 1.64 1.46 1x6oA1 LEU 23 HB3 -0.08 -0.02 -0.10 -0.04 1.64 1.39 1x6oA1 LEU 23 HG -0.02 0.18 -0.24 -0.04 1.64 1.51 1x6oA1 LEU 23 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 1x6oA1 LEU 23 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 1x6oA1 ALA 24 H -0.02 0.13 0.09 -0.55 8.40 8.05 1x6oA1 ALA 24 HA -0.06 0.14 0.43 -0.75 4.34 4.10 1x6oA1 ALA 24 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1x6oA1 ALA 25 H -0.01 0.67 0.26 -0.55 8.40 8.76 1x6oA1 ALA 25 HA 0.00 0.02 0.35 -0.75 4.34 3.96 1x6oA1 ALA 25 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1x6oA1 GLY 26 H -0.01 0.56 -0.02 -0.55 8.43 8.41 1x6oA1 GLY 26 HA2 0.01 0.03 0.36 -0.51 4.01 3.89 1x6oA1 GLY 26 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 1x6oA1 ALA 27 H -0.01 0.39 -0.58 -0.55 8.40 7.66 1x6oA1 ALA 27 HA 0.00 0.13 0.69 -0.75 4.34 4.41 1x6oA1 ALA 27 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1x6oA1 LEU 28 H -0.01 0.35 -0.18 -0.55 8.37 7.99 1x6oA1 LEU 28 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 1x6oA1 LEU 28 HB2 -0.01 0.20 0.09 -0.04 1.64 1.88 1x6oA1 LEU 28 HB3 -0.01 -0.05 -0.16 -0.04 1.64 1.38 1x6oA1 LEU 28 HG -0.02 0.01 -0.05 -0.04 1.64 1.54 1x6oA1 LEU 28 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1x6oA1 LEU 28 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1x6oA1 LYS 29 H -0.02 0.14 0.17 -0.55 8.42 8.15 1x6oA1 LYS 29 HA -0.01 0.16 0.79 -0.75 4.32 4.50 1x6oA1 LYS 29 HB2 -0.02 -0.04 0.00 -0.04 1.87 1.77 1x6oA1 LYS 29 HB3 -0.02 0.04 0.02 -0.04 1.79 1.79 1x6oA1 LYS 29 HG2 -0.01 0.18 -0.53 -0.04 1.46 1.07 1x6oA1 LYS 29 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.34 1x6oA1 LYS 29 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1x6oA1 LYS 29 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1x6oA1 LYS 29 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1x6oA1 LYS 29 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1x6oA1 LYS 30 H -0.02 0.13 0.06 -0.55 8.42 8.03 1x6oA1 LYS 30 HA -0.04 0.01 0.34 -0.75 4.32 3.87 1x6oA1 LYS 30 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.78 1x6oA1 LYS 30 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 1x6oA1 LYS 30 HG2 -0.03 0.04 -0.18 -0.04 1.46 1.25 1x6oA1 LYS 30 HG3 -0.03 -0.00 -0.19 -0.04 1.46 1.20 1x6oA1 LYS 30 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1x6oA1 LYS 30 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1x6oA1 LYS 30 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1x6oA1 LYS 30 HE3 -0.02 0.21 0.08 -0.04 2.99 3.22 1x6oA1 GLY 31 H -0.07 0.61 0.28 -0.55 8.43 8.71 1x6oA1 GLY 31 HA2 -0.11 0.03 0.38 -0.51 4.01 3.80 1x6oA1 GLY 31 HA3 -0.09 0.08 0.64 -0.51 4.01 4.14 1x6oA1 GLY 32 H -0.08 0.49 -0.16 -0.55 8.43 8.14 1x6oA1 GLY 32 HA2 -0.15 0.06 0.54 -0.51 4.01 3.95 1x6oA1 GLY 32 HA3 -0.06 0.03 0.34 -0.51 4.01 3.80 1x6oA1 TYR 33 H -0.02 0.10 0.20 -0.55 8.29 8.02 1x6oA1 TYR 33 HA -0.05 0.31 1.00 -0.75 4.56 5.06 1x6oA1 TYR 33 HB2 -0.05 -0.03 0.13 -0.04 3.06 3.06 1x6oA1 TYR 33 HB3 -0.07 0.00 0.08 -0.04 2.98 2.95 1x6oA1 TYR 33 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.14 1x6oA1 TYR 33 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.69 1x6oA1 VAL 34 H 0.08 0.62 0.36 -0.55 8.24 8.75 1x6oA1 VAL 34 HA -0.06 0.15 0.62 -0.75 4.13 4.09 1x6oA1 VAL 34 HB -0.02 0.08 -0.34 -0.04 2.12 1.80 1x6oA1 VAL 34 HG13 -0.01 -0.03 -0.37 -0.04 0.97 0.53 1x6oA1 VAL 34 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.85 1x6oA1 CYS 35 H -0.05 0.73 0.30 -0.55 8.50 8.93 1x6oA1 CYS 35 HA -0.01 0.40 0.93 -0.75 4.58 5.15 1x6oA1 CYS 35 HB2 -0.04 0.01 0.03 -0.04 2.97 2.93 1x6oA1 CYS 35 HB3 -0.01 -0.18 -0.22 -0.04 2.97 2.53 1x6oA1 ILE 36 H 0.01 0.62 0.16 -0.55 8.25 8.48 1x6oA1 ILE 36 HA 0.01 0.15 0.74 -0.75 4.18 4.32 1x6oA1 ILE 36 HB 0.01 0.00 -0.05 -0.04 1.89 1.81 1x6oA1 ILE 36 HG12 0.00 0.03 -0.20 -0.04 1.49 1.28 1x6oA1 ILE 36 HG13 -0.00 -0.02 -0.68 -0.04 1.21 0.47 1x6oA1 ILE 36 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 1x6oA1 ILE 36 HD13 -0.00 -0.01 -0.44 -0.04 0.88 0.39 1x6oA1 ASN 37 H 0.01 0.19 0.07 -0.55 8.53 8.26 1x6oA1 ASN 37 HA 0.01 0.05 0.32 -0.75 4.76 4.38 1x6oA1 ASN 37 HB2 0.01 0.15 -0.11 -0.04 2.88 2.89 1x6oA1 ASN 37 HB3 0.01 0.03 0.22 -0.04 2.79 3.01 1x6oA1 ASN 37 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 1x6oA1 ASN 37 HD22 0.01 0.02 -0.04 -0.04 7.74 7.68 1x6oA1 GLY 38 H 0.01 0.02 -0.45 -0.55 8.43 7.46 1x6oA1 GLY 38 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 1x6oA1 GLY 38 HA3 0.02 0.13 0.34 -0.51 4.01 3.99 1x6oA1 ARG 39 H 0.02 0.44 -0.46 -0.55 8.46 7.91 1x6oA1 ARG 39 HA 0.06 0.25 0.86 -0.75 4.34 4.75 1x6oA1 ARG 39 HB2 0.03 0.05 0.03 -0.04 1.90 1.97 1x6oA1 ARG 39 HB3 0.05 -0.05 -0.07 -0.04 1.80 1.68 1x6oA1 ARG 39 HG2 0.03 0.15 -0.14 -0.04 1.67 1.67 1x6oA1 ARG 39 HG3 0.03 -0.07 -0.04 -0.04 1.67 1.55 1x6oA1 ARG 39 HD2 0.05 0.11 -0.15 -0.04 3.22 3.19 1x6oA1 ARG 39 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 1x6oA1 PRO 40 HA 0.00 0.14 0.54 -0.51 4.44 4.61 1x6oA1 PRO 40 HB2 -0.09 0.05 -0.04 -0.04 2.28 2.17 1x6oA1 PRO 40 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 1x6oA1 PRO 40 HG2 0.01 -0.12 0.13 -0.04 2.03 2.02 1x6oA1 PRO 40 HG3 0.32 0.16 -0.03 -0.04 2.03 2.44 1x6oA1 PRO 40 HD2 0.15 0.01 0.21 -0.04 3.68 4.02 1x6oA1 PRO 40 HD3 0.12 0.28 0.21 -0.04 3.65 4.23 1x6oA1 CYS 41 H 0.03 0.65 0.42 -0.55 8.50 9.05 1x6oA1 CYS 41 HA 0.00 0.14 0.98 -0.75 4.58 4.95 1x6oA1 CYS 41 HB2 0.01 0.06 -0.17 -0.04 2.97 2.83 1x6oA1 CYS 41 HB3 0.00 -0.08 -0.35 -0.04 2.97 2.50 1x6oA1 LYS 42 H -0.01 0.60 0.26 -0.55 8.42 8.72 1x6oA1 LYS 42 HA -0.10 0.31 0.85 -0.75 4.32 4.62 1x6oA1 LYS 42 HB2 -0.13 -0.01 -0.01 -0.04 1.87 1.68 1x6oA1 LYS 42 HB3 -0.07 -0.04 0.12 -0.04 1.79 1.76 1x6oA1 LYS 42 HG2 -0.12 -0.00 -0.21 -0.04 1.46 1.09 1x6oA1 LYS 42 HG3 -0.26 0.18 -0.20 -0.04 1.46 1.14 1x6oA1 LYS 42 HD2 -0.10 -0.06 -0.02 -0.04 1.69 1.46 1x6oA1 LYS 42 HD3 -0.17 0.04 0.03 -0.04 1.68 1.54 1x6oA1 LYS 42 HE2 -0.56 0.04 -0.04 -0.04 2.99 2.39 1x6oA1 LYS 42 HE3 -0.11 -0.05 -0.04 -0.04 2.99 2.75 1x6oA1 VAL 43 H -0.08 0.82 0.15 -0.55 8.24 8.58 1x6oA1 VAL 43 HA -0.03 0.06 0.61 -0.75 4.13 4.02 1x6oA1 VAL 43 HB -0.05 -0.07 0.19 -0.04 2.12 2.15 1x6oA1 VAL 43 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.62 1x6oA1 VAL 43 HG23 -0.03 0.04 -0.15 -0.04 0.95 0.78 1x6oA1 ILE 44 H -0.02 0.57 0.49 -0.55 8.25 8.73 1x6oA1 ILE 44 HA -0.03 0.18 1.04 -0.75 4.18 4.61 1x6oA1 ILE 44 HB -0.02 -0.02 0.06 -0.04 1.89 1.87 1x6oA1 ILE 44 HG12 -0.02 -0.04 -0.26 -0.04 1.49 1.13 1x6oA1 ILE 44 HG13 -0.01 0.01 -0.22 -0.04 1.21 0.94 1x6oA1 ILE 44 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 1x6oA1 ILE 44 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.70 1x6oA1 ASP 45 H -0.02 0.45 0.34 -0.55 8.40 8.63 1x6oA1 ASP 45 HA -0.01 0.15 0.53 -0.75 4.63 4.54 1x6oA1 ASP 45 HB2 -0.01 -0.09 0.03 -0.04 2.71 2.60 1x6oA1 ASP 45 HB3 -0.01 0.05 0.04 -0.04 2.70 2.73 1x6oA1 LEU 46 H -0.01 0.26 0.18 -0.55 8.37 8.25 1x6oA1 LEU 46 HA -0.01 0.35 0.94 -0.75 4.35 4.88 1x6oA1 LEU 46 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.53 1x6oA1 LEU 46 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 1x6oA1 LEU 46 HG -0.02 -0.10 -0.42 -0.04 1.64 1.06 1x6oA1 LEU 46 HD13 -0.01 -0.03 -0.33 -0.04 0.93 0.52 1x6oA1 LEU 46 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 1x6oA1 SER 47 H -0.00 0.58 0.37 -0.55 8.46 8.86 1x6oA1 SER 47 HA -0.00 0.13 0.72 -0.75 4.49 4.59 1x6oA1 SER 47 HB2 -0.00 0.02 -0.16 -0.04 3.95 3.77 1x6oA1 SER 47 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 1x6oA1 VAL 48 H 0.00 0.24 0.19 -0.55 8.24 8.12 1x6oA1 VAL 48 HA 0.01 0.31 1.02 -0.75 4.13 4.71 1x6oA1 VAL 48 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 1x6oA1 VAL 48 HG13 0.01 0.06 -0.05 -0.04 0.97 0.95 1x6oA1 VAL 48 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.72 1x6oA1 SER 49 H 0.01 0.46 0.31 -0.55 8.46 8.69 1x6oA1 SER 49 HA 0.00 0.05 0.64 -0.75 4.49 4.43 1x6oA1 SER 49 HB2 0.01 0.04 0.18 -0.04 3.95 4.14 1x6oA1 SER 49 HB3 0.01 0.00 0.19 -0.04 3.93 4.09 1x6oA1 LYS 50 H 0.00 0.06 0.17 -0.55 8.42 8.10 1x6oA1 LYS 50 HA 0.01 0.05 0.54 -0.75 4.32 4.16 1x6oA1 THR 51 H 0.01 0.06 0.08 -0.55 8.28 7.88 1x6oA1 THR 51 HA 0.02 0.27 0.29 -0.75 4.39 4.22 1x6oA1 HIS 56 HA 0.00 -0.02 0.18 -0.75 4.63 4.05 1x6oA1 HIS 56 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 1x6oA1 HIS 56 HB3 0.01 -0.19 0.23 -0.04 3.20 3.20 1x6oA1 HIS 56 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 1x6oA1 HIS 56 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 1x6oA1 ALA 57 H 0.14 0.06 0.25 -0.55 8.40 8.31 1x6oA1 ALA 57 HA 0.04 0.30 0.84 -0.75 4.34 4.77 1x6oA1 ALA 57 HB3 0.04 0.02 -0.09 -0.04 1.41 1.33 1x6oA1 LYS 58 H 0.02 0.20 0.22 -0.55 8.42 8.31 1x6oA1 LYS 58 HA 0.01 0.14 0.94 -0.75 4.32 4.66 1x6oA1 LYS 58 HB2 0.01 0.03 0.01 -0.04 1.87 1.87 1x6oA1 LYS 58 HB3 0.01 -0.06 0.13 -0.04 1.79 1.83 1x6oA1 LYS 58 HG2 -0.00 0.02 -0.36 -0.04 1.46 1.08 1x6oA1 LYS 58 HG3 -0.01 0.00 -0.15 -0.04 1.46 1.26 1x6oA1 LYS 58 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 1x6oA1 LYS 58 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.55 1x6oA1 LYS 58 HE2 -0.01 0.00 -0.13 -0.04 2.99 2.81 1x6oA1 LYS 58 HE3 -0.02 -0.00 -0.14 -0.04 2.99 2.79 1x6oA1 VAL 59 H 0.00 0.78 0.30 -0.55 8.24 8.78 1x6oA1 VAL 59 HA 0.00 0.27 0.95 -0.75 4.13 4.59 1x6oA1 VAL 59 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 1x6oA1 VAL 59 HG13 0.00 0.05 -0.18 -0.04 0.97 0.79 1x6oA1 VAL 59 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 1x6oA1 SER 60 H -0.00 0.73 0.37 -0.55 8.46 9.01 1x6oA1 SER 60 HA -0.01 0.19 1.09 -0.75 4.49 5.01 1x6oA1 SER 60 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 1x6oA1 SER 60 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.88 1x6oA1 ILE 61 H -0.01 0.75 0.42 -0.55 8.25 8.86 1x6oA1 ILE 61 HA -0.01 0.25 0.82 -0.75 4.18 4.49 1x6oA1 ILE 61 HB -0.01 -0.09 0.06 -0.04 1.89 1.81 1x6oA1 ILE 61 HG12 -0.00 0.05 -0.21 -0.04 1.49 1.29 1x6oA1 ILE 61 HG13 -0.00 -0.08 -0.37 -0.04 1.21 0.72 1x6oA1 ILE 61 HG23 -0.01 -0.00 -0.28 -0.04 0.93 0.60 1x6oA1 ILE 61 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.64 1x6oA1 VAL 62 H -0.01 0.64 0.39 -0.55 8.24 8.71 1x6oA1 VAL 62 HA -0.01 0.26 0.92 -0.75 4.13 4.55 1x6oA1 VAL 62 HB -0.01 -0.11 0.14 -0.04 2.12 2.10 1x6oA1 VAL 62 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 1x6oA1 VAL 62 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 1x6oA1 ALA 63 H -0.01 0.78 0.36 -0.55 8.40 8.99 1x6oA1 ALA 63 HA -0.02 0.08 0.90 -0.75 4.34 4.55 1x6oA1 ALA 63 HB3 -0.01 -0.01 -0.33 -0.04 1.41 1.02 1x6oA1 THR 64 H -0.02 0.65 0.27 -0.55 8.28 8.63 1x6oA1 THR 64 HA -0.00 0.31 0.94 -0.75 4.39 4.89 1x6oA1 THR 64 HB -0.02 -0.02 0.12 -0.04 4.32 4.35 1x6oA1 THR 64 HG23 -0.01 0.07 -0.20 -0.04 1.22 1.05 1x6oA1 ASP 65 H 0.00 0.71 0.16 -0.55 8.40 8.73 1x6oA1 ASP 65 HA -0.00 0.24 0.52 -0.75 4.63 4.63 1x6oA1 ASP 65 HB2 0.02 0.14 0.09 -0.04 2.71 2.92 1x6oA1 ASP 65 HB3 0.03 -0.29 0.22 -0.04 2.70 2.62 1x6oA1 ILE 66 H -0.12 0.69 0.40 -0.55 8.25 8.67 1x6oA1 ILE 66 HA -0.10 0.11 0.34 -0.75 4.18 3.77 1x6oA1 ILE 66 HB -0.28 -0.00 0.05 -0.04 1.89 1.62 1x6oA1 ILE 66 HG12 -0.48 0.17 0.02 -0.04 1.49 1.15 1x6oA1 ILE 66 HG13 -1.71 0.00 -0.26 -0.04 1.21 -0.80 1x6oA1 ILE 66 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 1x6oA1 ILE 66 HD13 -0.43 -0.01 -0.15 -0.04 0.88 0.26 1x6oA1 PHE 67 H -0.02 -0.05 -0.28 -0.55 8.34 7.44 1x6oA1 PHE 67 HA 0.02 0.30 0.96 -0.75 4.62 5.15 1x6oA1 PHE 67 HB2 0.02 -0.05 0.02 -0.04 3.15 3.10 1x6oA1 PHE 67 HB3 0.01 0.03 -0.04 -0.04 3.06 3.03 1x6oA1 PHE 67 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 1x6oA1 PHE 67 HE2 0.01 0.10 -0.03 -0.04 7.38 7.42 1x6oA1 PHE 67 HZ 0.01 -0.06 -0.23 -0.04 7.32 7.00 1x6oA1 THR 68 H 0.11 -0.07 -0.01 -0.55 8.28 7.76 1x6oA1 THR 68 HA 0.08 0.33 0.95 -0.75 4.39 4.99 1x6oA1 THR 68 HB 0.05 0.06 0.12 -0.04 4.32 4.50 1x6oA1 THR 68 HG23 0.08 0.01 -0.02 -0.04 1.22 1.25 1x6oA1 GLY 69 H 0.04 0.31 -0.03 -0.55 8.43 8.20 1x6oA1 GLY 69 HA2 0.01 0.12 0.27 -0.51 4.01 3.90 1x6oA1 GLY 69 HA3 0.02 0.10 0.44 -0.51 4.01 4.05 1x6oA1 ASN 70 H 0.03 -0.08 -0.34 -0.55 8.53 7.58 1x6oA1 ASN 70 HA 0.01 0.11 0.46 -0.75 4.76 4.59 1x6oA1 ASN 70 HB2 0.02 -0.10 0.00 -0.04 2.88 2.77 1x6oA1 ASN 70 HB3 0.01 0.09 -0.02 -0.04 2.79 2.83 1x6oA1 ASN 70 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 1x6oA1 ASN 70 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.69 1x6oA1 ARG 71 H 0.01 0.14 0.20 -0.55 8.46 8.25 1x6oA1 ARG 71 HA 0.00 0.23 0.83 -0.75 4.34 4.64 1x6oA1 ARG 71 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 1x6oA1 ARG 71 HB3 0.00 -0.04 0.19 -0.04 1.80 1.91 1x6oA1 ARG 71 HG2 -0.00 0.01 -0.29 -0.04 1.67 1.35 1x6oA1 ARG 71 HG3 -0.00 0.00 -0.02 -0.04 1.67 1.61 1x6oA1 ARG 71 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1x6oA1 ARG 71 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1x6oA1 LEU 72 H -0.00 0.79 0.41 -0.55 8.37 9.03 1x6oA1 LEU 72 HA 0.00 0.16 0.90 -0.75 4.35 4.66 1x6oA1 LEU 72 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.54 1x6oA1 LEU 72 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1x6oA1 LEU 72 HG 0.01 -0.05 -0.46 -0.04 1.64 1.09 1x6oA1 LEU 72 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1x6oA1 LEU 72 HD23 0.01 0.04 -0.03 -0.04 0.89 0.86 1x6oA1 GLU 73 H -0.00 0.25 0.21 -0.55 8.60 8.51 1x6oA1 GLU 73 HA -0.01 0.31 1.07 -0.75 4.29 4.91 1x6oA1 GLU 73 HB2 -0.00 -0.05 0.03 -0.04 2.09 2.02 1x6oA1 GLU 73 HB3 -0.01 0.06 0.07 -0.04 1.99 2.07 1x6oA1 GLU 73 HG2 -0.00 0.06 -0.07 -0.04 2.34 2.29 1x6oA1 GLU 73 HG3 -0.00 -0.06 -0.27 -0.04 2.34 1.97 1x6oA1 ASP 74 H -0.01 0.60 0.35 -0.55 8.40 8.79 1x6oA1 ASP 74 HA -0.01 0.09 0.59 -0.75 4.63 4.54 1x6oA1 ASP 74 HB2 -0.01 -0.01 -0.29 -0.04 2.71 2.36 1x6oA1 ASP 74 HB3 -0.01 0.00 -0.08 -0.04 2.70 2.58 1x6oA1 GLN 75 H -0.03 0.29 0.26 -0.55 8.47 8.44 1x6oA1 GLN 75 HA -0.01 0.36 1.00 -0.75 4.36 4.94 1x6oA1 GLN 75 HB2 -0.03 -0.05 0.00 -0.04 2.15 2.04 1x6oA1 GLN 75 HB3 -0.02 0.01 0.01 -0.04 2.02 1.99 1x6oA1 GLN 75 HG2 -0.01 -0.01 -0.08 -0.04 2.40 2.25 1x6oA1 GLN 75 HG3 -0.01 0.09 -0.06 -0.04 2.39 2.37 1x6oA1 GLN 75 HE21 -0.01 0.03 -0.22 -0.04 6.97 6.74 1x6oA1 GLN 75 HE22 -0.01 0.10 -0.23 -0.04 7.69 7.50 1x6oA1 ALA 76 H -0.02 0.62 0.36 -0.55 8.40 8.82 1x6oA1 ALA 76 HA -0.11 0.12 0.74 -0.75 4.34 4.34 1x6oA1 ALA 76 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.29 1x6oA1 PRO 77 HA 0.01 0.22 0.80 -0.51 4.44 4.96 1x6oA1 PRO 77 HB2 0.02 -0.16 0.07 -0.04 2.28 2.16 1x6oA1 PRO 77 HB3 0.01 0.11 0.16 -0.04 2.02 2.26 1x6oA1 PRO 77 HG2 -0.01 0.06 0.11 -0.04 2.03 2.16 1x6oA1 PRO 77 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1x6oA1 PRO 77 HD2 -0.10 0.10 0.26 -0.04 3.68 3.90 1x6oA1 PRO 77 HD3 -0.09 0.18 0.22 -0.04 3.65 3.91 1x6oA1 SER 78 H 0.01 0.64 0.39 -0.55 8.46 8.95 1x6oA1 SER 78 HA 0.01 0.07 0.35 -0.75 4.49 4.17 1x6oA1 SER 78 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 1x6oA1 SER 78 HB3 0.02 0.05 0.07 -0.04 3.93 4.04 1x6oA1 THR 79 H -0.10 0.05 -0.33 -0.55 8.28 7.35 1x6oA1 THR 79 HA -0.10 0.14 0.68 -0.75 4.39 4.36 1x6oA1 THR 79 HB -0.14 0.03 0.10 -0.04 4.32 4.26 1x6oA1 THR 79 HG23 -0.63 -0.00 -0.01 -0.04 1.22 0.54 1x6oA1 HIS 80 H 0.07 0.38 -0.23 -0.55 8.41 8.09 1x6oA1 HIS 80 HA -0.04 0.07 0.67 -0.75 4.63 4.58 1x6oA1 HIS 80 HB2 -0.03 -0.05 0.13 -0.04 3.26 3.28 1x6oA1 HIS 80 HB3 -0.03 0.15 0.13 -0.04 3.20 3.41 1x6oA1 HIS 80 HD2 -0.03 -0.07 -0.33 -0.04 6.97 6.50 1x6oA1 HIS 80 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 1x6oA1 ASN 81 H -0.45 0.13 0.14 -0.55 8.53 7.79 1x6oA1 ASN 81 HA -0.18 0.23 0.82 -0.75 4.76 4.87 1x6oA1 ASN 81 HB2 -0.23 -0.04 0.15 -0.04 2.88 2.71 1x6oA1 ASN 81 HB3 -0.15 0.02 -0.02 -0.04 2.79 2.60 1x6oA1 ASN 81 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.93 1x6oA1 ASN 81 HD22 -0.09 -0.02 0.03 -0.04 7.74 7.62 1x6oA1 VAL 82 H -0.11 0.46 0.24 -0.55 8.24 8.27 1x6oA1 VAL 82 HA -0.01 0.06 0.62 -0.75 4.13 4.04 1x6oA1 VAL 82 HB -0.01 0.04 0.11 -0.04 2.12 2.21 1x6oA1 VAL 82 HG13 0.08 -0.00 -0.04 -0.04 0.97 0.97 1x6oA1 VAL 82 HG23 -0.06 0.05 -0.17 -0.04 0.95 0.73 1x6oA1 GLU 83 H -0.05 0.13 0.15 -0.55 8.60 8.29 1x6oA1 GLU 83 HA -0.16 0.26 0.81 -0.75 4.29 4.44 1x6oA1 GLU 83 HB2 -0.06 -0.07 0.06 -0.04 2.09 1.98 1x6oA1 GLU 83 HB3 -0.10 0.02 -0.11 -0.04 1.99 1.75 1x6oA1 GLU 83 HG2 -0.05 0.03 -0.13 -0.04 2.34 2.14 1x6oA1 GLU 83 HG3 -0.05 0.01 -0.16 -0.04 2.34 2.10 1x6oA1 VAL 84 H -0.45 0.74 0.26 -0.55 8.24 8.25 1x6oA1 VAL 84 HA -0.24 0.09 0.73 -0.75 4.13 3.95 1x6oA1 VAL 84 HB -1.55 -0.03 0.04 -0.04 2.12 0.54 1x6oA1 VAL 84 HG13 -0.26 0.06 -0.17 -0.04 0.97 0.56 1x6oA1 VAL 84 HG23 -0.26 0.02 -0.18 -0.04 0.95 0.50 1x6oA1 PRO 85 HA -0.13 0.18 0.63 -0.51 4.44 4.62 1x6oA1 PRO 85 HB2 -0.08 0.16 -0.17 -0.04 2.28 2.14 1x6oA1 PRO 85 HB3 -0.05 -0.04 -0.05 -0.04 2.02 1.85 1x6oA1 PRO 85 HG2 -0.24 0.04 -0.04 -0.04 2.03 1.74 1x6oA1 PRO 85 HG3 -0.08 -0.04 -0.05 -0.04 2.03 1.81 1x6oA1 PRO 85 HD2 -0.08 0.09 -0.11 -0.04 3.68 3.54 1x6oA1 PRO 85 HD3 -0.09 0.07 -0.23 -0.04 3.65 3.36 1x6oA1 PHE 86 H 0.06 0.58 0.29 -0.55 8.34 8.72 1x6oA1 PHE 86 HA 0.13 0.02 0.61 -0.75 4.62 4.63 1x6oA1 PHE 86 HB2 0.05 0.12 0.10 -0.04 3.15 3.38 1x6oA1 PHE 86 HB3 0.05 -0.03 -0.06 -0.04 3.06 2.98 1x6oA1 PHE 86 HD2 0.08 0.05 -0.20 -0.04 7.28 7.16 1x6oA1 PHE 86 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 1x6oA1 PHE 86 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.18 1x6oA1 VAL 87 H 0.11 0.18 0.16 -0.55 8.24 8.15 1x6oA1 VAL 87 HA -0.03 0.33 1.03 -0.75 4.13 4.71 1x6oA1 VAL 87 HB -0.28 -0.04 0.11 -0.04 2.12 1.86 1x6oA1 VAL 87 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.61 1x6oA1 VAL 87 HG23 -0.85 0.05 -0.23 -0.04 0.95 -0.13 1x6oA1 LYS 88 H 0.06 0.64 0.35 -0.55 8.42 8.91 1x6oA1 LYS 88 HA 0.06 0.19 0.96 -0.75 4.32 4.78 1x6oA1 LYS 88 HB2 0.07 -0.03 0.08 -0.04 1.87 1.96 1x6oA1 LYS 88 HB3 0.08 0.01 0.01 -0.04 1.79 1.84 1x6oA1 LYS 88 HG2 0.06 -0.00 -0.30 -0.04 1.46 1.18 1x6oA1 LYS 88 HG3 0.03 -0.02 -0.07 -0.04 1.46 1.36 1x6oA1 LYS 88 HD2 0.05 0.12 0.07 -0.04 1.69 1.88 1x6oA1 LYS 88 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1x6oA1 LYS 88 HE2 0.06 0.01 0.05 -0.04 2.99 3.08 1x6oA1 LYS 88 HE3 0.03 -0.00 0.05 -0.04 2.99 3.03 1x6oA1 THR 89 H 0.07 0.24 0.20 -0.55 8.28 8.24 1x6oA1 THR 89 HA 0.11 0.34 1.07 -0.75 4.39 5.16 1x6oA1 THR 89 HB 0.03 -0.03 0.02 -0.04 4.32 4.30 1x6oA1 THR 89 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.10 1x6oA1 TYR 90 H 0.17 0.66 0.35 -0.55 8.29 8.92 1x6oA1 TYR 90 HA -0.08 0.12 0.68 -0.75 4.56 4.53 1x6oA1 TYR 90 HB2 -0.03 0.03 -0.16 -0.04 3.06 2.86 1x6oA1 TYR 90 HB3 -0.06 -0.03 -0.04 -0.04 2.98 2.81 1x6oA1 TYR 90 HD2 -0.63 0.02 -0.21 -0.04 7.15 6.28 1x6oA1 TYR 90 HE2 -0.28 0.00 0.09 -0.04 6.85 6.62 1x6oA1 THR 91 H -0.74 0.19 0.18 -0.55 8.28 7.36 1x6oA1 THR 91 HA 0.05 0.33 1.10 -0.75 4.39 5.11 1x6oA1 THR 91 HB -0.21 -0.03 0.10 -0.04 4.32 4.15 1x6oA1 THR 91 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 1x6oA1 TYR 92 H 0.24 0.63 0.41 -0.55 8.29 9.01 1x6oA1 TYR 92 HA 0.16 0.26 0.98 -0.75 4.56 5.21 1x6oA1 TYR 92 HB2 0.08 -0.04 -0.03 -0.04 3.06 3.03 1x6oA1 TYR 92 HB3 0.07 0.00 -0.03 -0.04 2.98 2.98 1x6oA1 TYR 92 HD2 0.09 0.03 -0.36 -0.04 7.15 6.87 1x6oA1 TYR 92 HE2 -0.05 -0.00 -0.15 -0.04 6.85 6.61 1x6oA1 SER 93 H 0.19 0.49 0.34 -0.55 8.46 8.93 1x6oA1 SER 93 HA 0.11 0.31 1.16 -0.75 4.49 5.32 1x6oA1 SER 93 HB2 0.09 0.04 0.02 -0.04 3.95 4.07 1x6oA1 SER 93 HB3 0.08 -0.02 0.00 -0.04 3.93 3.95 1x6oA1 VAL 94 H 0.12 0.62 0.31 -0.55 8.24 8.73 1x6oA1 VAL 94 HA 0.02 0.14 0.75 -0.75 4.13 4.29 1x6oA1 VAL 94 HB 0.14 -0.02 0.19 -0.04 2.12 2.39 1x6oA1 VAL 94 HG13 -0.35 -0.00 -0.14 -0.04 0.97 0.44 1x6oA1 VAL 94 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1x6oA1 LEU 95 H 0.03 0.67 0.42 -0.55 8.37 8.94 1x6oA1 LEU 95 HA 0.16 0.13 0.75 -0.75 4.35 4.63 1x6oA1 LEU 95 HB2 0.03 -0.01 -0.07 -0.04 1.64 1.55 1x6oA1 LEU 95 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.63 1x6oA1 LEU 95 HG 0.06 0.01 -0.13 -0.04 1.64 1.54 1x6oA1 LEU 95 HD13 0.04 -0.03 -0.24 -0.04 0.93 0.66 1x6oA1 LEU 95 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 1x6oA1 ASP 96 H -0.11 0.32 0.22 -0.55 8.40 8.29 1x6oA1 ASP 96 HA 0.01 0.13 0.53 -0.75 4.63 4.55 1x6oA1 ASP 96 HB2 0.05 0.07 -0.43 -0.04 2.71 2.36 1x6oA1 ASP 96 HB3 -0.02 -0.07 -0.17 -0.04 2.70 2.40 1x6oA1 ILE 97 H -0.20 0.29 0.15 -0.55 8.25 7.94 1x6oA1 ILE 97 HA -0.16 0.30 0.84 -0.75 4.18 4.41 1x6oA1 ILE 97 HB -0.20 -0.01 0.09 -0.04 1.89 1.73 1x6oA1 ILE 97 HG12 -0.35 0.05 -0.08 -0.04 1.49 1.07 1x6oA1 ILE 97 HG13 -1.02 -0.11 -0.44 -0.04 1.21 -0.40 1x6oA1 ILE 97 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 1x6oA1 ILE 97 HD13 -0.27 0.01 -0.10 -0.04 0.88 0.48 1x6oA1 GLN 98 H -0.02 0.67 0.18 -0.55 8.47 8.75 1x6oA1 GLN 98 HA 0.00 0.15 1.00 -0.75 4.36 4.76 1x6oA1 GLN 98 HB2 0.07 -0.01 0.01 -0.04 2.15 2.18 1x6oA1 GLN 98 HB3 0.06 0.09 -0.03 -0.04 2.02 2.09 1x6oA1 GLN 98 HG2 0.02 0.13 -0.26 -0.04 2.40 2.24 1x6oA1 GLN 98 HG3 0.01 -0.04 -0.25 -0.04 2.39 2.07 1x6oA1 GLN 98 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1x6oA1 GLN 98 HE22 0.02 -0.02 -0.09 -0.04 7.69 7.55 1x6oA1 ALA 99 H -0.00 0.13 0.11 -0.55 8.40 8.09 1x6oA1 ALA 99 HA -0.08 -0.02 0.40 -0.75 4.34 3.88 1x6oA1 ALA 99 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1x6oA1 ASN 100 H -0.17 0.20 0.06 -0.55 8.53 8.06 1x6oA1 ASN 100 HA -0.06 0.04 0.61 -0.75 4.76 4.59 1x6oA1 ASN 100 HB2 -0.29 0.29 -0.00 -0.04 2.88 2.83 1x6oA1 ASN 100 HB3 -0.09 0.29 -0.05 -0.04 2.79 2.90 1x6oA1 ASN 100 HD21 0.06 -0.05 0.01 -0.04 7.03 7.01 1x6oA1 ASN 100 HD22 -0.21 0.21 -0.01 -0.04 7.74 7.70 1x6oA1 GLU 101 H 0.09 0.15 0.11 -0.55 8.60 8.39 1x6oA1 GLU 101 HA 0.02 0.08 0.40 -0.75 4.29 4.04 1x6oA1 GLU 101 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 1x6oA1 GLU 101 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 1x6oA1 GLU 101 HG2 0.06 0.01 0.08 -0.04 2.34 2.45 1x6oA1 GLU 101 HG3 0.02 -0.01 0.03 -0.04 2.34 2.35 1x6oA1 ASP 102 H 0.00 0.04 -0.44 -0.55 8.40 7.46 1x6oA1 ASP 102 HA -0.00 0.20 0.74 -0.75 4.63 4.81 1x6oA1 ASP 102 HB2 0.00 0.02 0.03 -0.04 2.71 2.72 1x6oA1 ASP 102 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 1x6oA1 PRO 103 HA -0.03 0.12 0.32 -0.51 4.44 4.34 1x6oA1 PRO 103 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 1x6oA1 PRO 103 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1x6oA1 PRO 103 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 1x6oA1 PRO 103 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1x6oA1 PRO 103 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1x6oA1 PRO 103 HD3 -0.01 0.28 -0.08 -0.04 3.65 3.80 1x6oA1 SER 104 H -0.02 -0.00 -0.55 -0.55 8.46 7.35 1x6oA1 SER 104 HA -0.02 0.13 0.55 -0.75 4.49 4.40 1x6oA1 SER 104 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 1x6oA1 SER 104 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.85 1x6oA1 LEU 105 H -0.04 0.47 -0.20 -0.55 8.37 8.05 1x6oA1 LEU 105 HA -0.03 0.14 0.75 -0.75 4.35 4.45 1x6oA1 LEU 105 HB2 -0.05 0.05 0.09 -0.04 1.64 1.69 1x6oA1 LEU 105 HB3 -0.05 0.06 0.09 -0.04 1.64 1.70 1x6oA1 LEU 105 HG -0.02 -0.11 -0.16 -0.04 1.64 1.30 1x6oA1 LEU 105 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1x6oA1 LEU 105 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 1x6oA1 PRO 106 HA -0.07 -0.01 0.41 -0.51 4.44 4.26 1x6oA1 PRO 106 HB2 -0.07 0.01 0.02 -0.04 2.28 2.20 1x6oA1 PRO 106 HB3 -0.05 0.10 0.03 -0.04 2.02 2.07 1x6oA1 PRO 106 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1x6oA1 PRO 106 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 1x6oA1 PRO 106 HD2 -0.04 0.06 0.19 -0.04 3.68 3.84 1x6oA1 PRO 106 HD3 -0.03 0.14 0.22 -0.04 3.65 3.93 1x6oA1 ALA 107 H -0.09 0.05 0.17 -0.55 8.40 7.98 1x6oA1 ALA 107 HA -0.24 -0.02 0.55 -0.75 4.34 3.87 1x6oA1 ALA 107 HB3 -0.09 -0.00 -0.05 -0.04 1.41 1.23 1x6oA1 HIS 108 H -0.21 0.69 0.28 -0.55 8.41 8.63 1x6oA1 HIS 108 HA -0.05 0.11 0.75 -0.75 4.63 4.69 1x6oA1 HIS 108 HB2 -0.04 -0.07 0.06 -0.04 3.26 3.16 1x6oA1 HIS 108 HB3 -0.05 0.15 0.02 -0.04 3.20 3.28 1x6oA1 HIS 108 HD2 -0.03 0.06 -0.11 -0.04 6.97 6.85 1x6oA1 HIS 108 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 1x6oA1 LEU 109 H 0.02 0.69 0.34 -0.55 8.37 8.87 1x6oA1 LEU 109 HA -0.08 0.21 1.02 -0.75 4.35 4.75 1x6oA1 LEU 109 HB2 -0.07 0.06 -0.13 -0.04 1.64 1.46 1x6oA1 LEU 109 HB3 -0.09 -0.02 -0.11 -0.04 1.64 1.38 1x6oA1 LEU 109 HG -0.05 -0.09 -0.43 -0.04 1.64 1.03 1x6oA1 LEU 109 HD13 -0.04 -0.00 -0.27 -0.04 0.93 0.57 1x6oA1 LEU 109 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.65 1x6oA1 SER 110 H -0.09 0.57 0.29 -0.55 8.46 8.69 1x6oA1 SER 110 HA -0.05 0.24 0.88 -0.75 4.49 4.80 1x6oA1 SER 110 HB2 -0.03 0.04 -0.02 -0.04 3.95 3.90 1x6oA1 SER 110 HB3 -0.02 -0.09 0.11 -0.04 3.93 3.88 1x6oA1 LEU 111 H -0.06 0.53 0.30 -0.55 8.37 8.58 1x6oA1 LEU 111 HA 0.01 0.31 1.06 -0.75 4.35 4.98 1x6oA1 LEU 111 HB2 -0.33 -0.06 0.05 -0.04 1.64 1.26 1x6oA1 LEU 111 HB3 -0.16 0.00 -0.10 -0.04 1.64 1.35 1x6oA1 LEU 111 HG -0.14 -0.02 -0.44 -0.04 1.64 1.00 1x6oA1 LEU 111 HD13 -0.31 -0.01 -0.17 -0.04 0.93 0.39 1x6oA1 LEU 111 HD23 -0.03 0.04 -0.25 -0.04 0.89 0.61 1x6oA1 MET 112 H 0.14 0.71 0.37 -0.55 8.47 9.14 1x6oA1 MET 112 HA 0.12 0.14 0.92 -0.75 4.52 4.95 1x6oA1 MET 112 HB2 0.08 -0.01 -0.05 -0.04 2.15 2.13 1x6oA1 MET 112 HB3 0.11 -0.03 0.14 -0.04 2.03 2.20 1x6oA1 MET 112 HG2 0.07 -0.01 -0.07 -0.04 2.63 2.58 1x6oA1 MET 112 HG3 0.09 0.26 -0.21 -0.04 2.56 2.66 1x6oA1 MET 112 HE3 0.04 0.00 -0.10 -0.04 2.10 2.01 1x6oA1 ASP 113 H 0.16 0.65 0.29 -0.55 8.40 8.95 1x6oA1 ASP 113 HA 0.19 0.27 0.91 -0.75 4.63 5.24 1x6oA1 ASP 113 HB2 -0.05 -0.04 0.20 -0.04 2.71 2.79 1x6oA1 ASP 113 HB3 0.11 0.07 0.07 -0.04 2.70 2.91 1x6oA1 ASP 114 H 0.26 0.19 0.19 -0.55 8.40 8.49 1x6oA1 ASP 114 HA 0.06 0.23 0.57 -0.75 4.63 4.73 1x6oA1 ASP 114 HB2 0.01 0.03 0.19 -0.04 2.71 2.90 1x6oA1 ASP 114 HB3 -0.02 0.06 0.11 -0.04 2.70 2.81 1x6oA1 GLU 115 H 0.08 -0.03 -0.35 -0.55 8.60 7.76 1x6oA1 GLU 115 HA 0.03 0.29 0.91 -0.75 4.29 4.77 1x6oA1 GLU 115 HB2 0.03 -0.06 0.02 -0.04 2.09 2.04 1x6oA1 GLU 115 HB3 0.03 0.05 0.17 -0.04 1.99 2.20 1x6oA1 GLU 115 HG2 0.04 0.10 -0.09 -0.04 2.34 2.34 1x6oA1 GLU 115 HG3 0.07 -0.09 -0.07 -0.04 2.34 2.21 1x6oA1 GLY 116 H 0.05 0.34 -0.22 -0.55 8.43 8.06 1x6oA1 GLY 116 HA2 0.04 0.05 0.23 -0.51 4.01 3.83 1x6oA1 GLY 116 HA3 0.03 0.14 0.42 -0.51 4.01 4.09 1x6oA1 GLU 117 H 0.05 -0.06 -0.23 -0.55 8.60 7.81 1x6oA1 GLU 117 HA 0.02 0.22 0.90 -0.75 4.29 4.68 1x6oA1 GLU 117 HB2 0.02 -0.11 0.02 -0.04 2.09 1.97 1x6oA1 GLU 117 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 1x6oA1 GLU 117 HG2 0.02 0.06 -0.27 -0.04 2.34 2.10 1x6oA1 GLU 117 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.23 1x6oA1 SER 118 H 0.02 0.17 0.19 -0.55 8.46 8.29 1x6oA1 SER 118 HA 0.05 0.27 1.25 -0.75 4.49 5.31 1x6oA1 SER 118 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1x6oA1 SER 118 HB3 0.03 -0.03 -0.07 -0.04 3.93 3.82 1x6oA1 ARG 119 H -0.05 0.64 0.40 -0.55 8.46 8.91 1x6oA1 ARG 119 HA -0.05 0.17 0.80 -0.75 4.34 4.51 1x6oA1 ARG 119 HB2 -0.10 -0.08 0.12 -0.04 1.90 1.79 1x6oA1 ARG 119 HB3 -0.07 0.08 -0.06 -0.04 1.80 1.71 1x6oA1 ARG 119 HG2 -0.31 0.05 0.04 -0.04 1.67 1.41 1x6oA1 ARG 119 HG3 -0.27 -0.05 -0.09 -0.04 1.67 1.22 1x6oA1 ARG 119 HD2 -0.13 0.02 -0.10 -0.04 3.22 2.97 1x6oA1 ARG 119 HD3 -0.75 0.01 -0.12 -0.04 3.22 2.32 1x6oA1 GLU 120 H -0.07 0.16 0.16 -0.55 8.60 8.31 1x6oA1 GLU 120 HA -0.07 0.41 1.17 -0.75 4.29 5.03 1x6oA1 GLU 120 HB2 -0.06 -0.03 0.05 -0.04 2.09 2.01 1x6oA1 GLU 120 HB3 -0.08 0.05 0.16 -0.04 1.99 2.08 1x6oA1 GLU 120 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 1x6oA1 GLU 120 HG3 -0.04 0.06 0.07 -0.04 2.34 2.38 1x6oA1 ASP 121 H -0.09 -0.01 0.01 -0.55 8.40 7.76 1x6oA1 ASP 121 HA -0.07 0.21 0.58 -0.75 4.63 4.59 1x6oA1 ASP 121 HB2 -0.06 0.05 0.12 -0.04 2.71 2.78 1x6oA1 ASP 121 HB3 -0.06 -0.04 0.07 -0.04 2.70 2.63 1x6oA1 LEU 122 H -0.09 0.04 -0.19 -0.55 8.37 7.59 1x6oA1 LEU 122 HA -0.05 0.21 0.85 -0.75 4.35 4.60 1x6oA1 LEU 122 HB2 -0.13 -0.03 -0.07 -0.04 1.64 1.37 1x6oA1 LEU 122 HB3 -0.07 0.10 -0.01 -0.04 1.64 1.61 1x6oA1 LEU 122 HG -0.12 -0.15 -0.16 -0.04 1.64 1.17 1x6oA1 LEU 122 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.55 1x6oA1 LEU 122 HD23 -0.06 0.05 -0.11 -0.04 0.89 0.72 1x6oA1 ASP 123 H -0.02 0.16 0.16 -0.55 8.40 8.15 1x6oA1 ASP 123 HA 0.01 0.05 0.96 -0.75 4.63 4.89 1x6oA1 ASP 123 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1x6oA1 ASP 123 HB3 -0.04 0.12 0.04 -0.04 2.70 2.77 1x6oA1 MET 124 H -0.05 0.60 0.14 -0.55 8.47 8.61 1x6oA1 MET 124 HA -0.03 0.01 0.50 -0.75 4.52 4.25 1x6oA1 MET 124 HB2 -0.05 -0.08 0.13 -0.04 2.15 2.12 1x6oA1 MET 124 HB3 -0.03 0.07 -0.00 -0.04 2.03 2.04 1x6oA1 MET 124 HG2 -0.06 0.04 -0.06 -0.04 2.63 2.50 1x6oA1 MET 124 HG3 -0.05 -0.06 0.03 -0.04 2.56 2.43 1x6oA1 MET 124 HE3 -0.05 -0.02 -0.03 -0.04 2.10 1.95 1x6oA1 PRO 125 HA 0.01 0.15 0.46 -0.51 4.44 4.55 1x6oA1 PRO 125 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 1x6oA1 PRO 125 HB3 0.04 0.18 0.21 -0.04 2.02 2.41 1x6oA1 PRO 125 HG2 0.02 -0.09 0.03 -0.04 2.03 1.95 1x6oA1 PRO 125 HG3 0.03 0.06 -0.04 -0.04 2.03 2.04 1x6oA1 PRO 125 HD2 -0.00 0.02 0.19 -0.04 3.68 3.85 1x6oA1 PRO 125 HD3 0.01 0.13 0.19 -0.04 3.65 3.93 1x6oA1 PRO 126 HA 0.00 0.10 0.55 -0.51 4.44 4.59 1x6oA1 PRO 126 HB2 0.02 0.02 0.27 -0.04 2.28 2.55 1x6oA1 PRO 126 HB3 0.01 0.02 0.16 -0.04 2.02 2.16 1x6oA1 PRO 126 HG2 0.05 0.15 0.10 -0.04 2.03 2.28 1x6oA1 PRO 126 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 1x6oA1 PRO 126 HD2 0.04 0.12 0.21 -0.04 3.68 4.02 1x6oA1 PRO 126 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1x6oA1 ASP 127 H 0.02 0.47 -0.69 -0.55 8.40 7.65 1x6oA1 ASP 127 HA 0.02 0.19 0.73 -0.75 4.63 4.82 1x6oA1 ASP 127 HB2 0.04 0.18 -0.17 -0.04 2.71 2.72 1x6oA1 ASP 127 HB3 0.03 -0.03 0.05 -0.04 2.70 2.70 1x6oA1 PRO 128 HA 0.00 0.11 0.35 -0.51 4.44 4.38 1x6oA1 PRO 128 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 1x6oA1 PRO 128 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 1x6oA1 PRO 128 HG2 0.01 -0.04 0.11 -0.04 2.03 2.06 1x6oA1 PRO 128 HG3 0.01 0.11 0.07 -0.04 2.03 2.17 1x6oA1 PRO 128 HD2 0.01 0.17 0.22 -0.04 3.68 4.04 1x6oA1 PRO 128 HD3 0.01 0.23 -0.01 -0.04 3.65 3.83 1x6oA1 ALA 129 H 0.01 0.17 -0.14 -0.55 8.40 7.90 1x6oA1 ALA 129 HA 0.01 0.09 0.45 -0.75 4.34 4.14 1x6oA1 ALA 129 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1x6oA1 LEU 130 H 0.02 0.13 -0.25 -0.55 8.37 7.72 1x6oA1 LEU 130 HA 0.02 0.05 0.43 -0.75 4.35 4.09 1x6oA1 LEU 130 HB2 0.03 0.01 0.03 -0.04 1.64 1.67 1x6oA1 LEU 130 HB3 0.02 0.11 0.09 -0.04 1.64 1.82 1x6oA1 LEU 130 HG 0.03 -0.01 -0.29 -0.04 1.64 1.33 1x6oA1 LEU 130 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.77 1x6oA1 LEU 130 HD23 0.04 0.02 -0.27 -0.04 0.89 0.65 1x6oA1 ALA 131 H 0.01 0.64 -0.03 -0.55 8.40 8.48 1x6oA1 ALA 131 HA 0.00 0.00 0.47 -0.75 4.34 4.06 1x6oA1 ALA 131 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1x6oA1 THR 132 H 0.01 0.58 -0.18 -0.55 8.28 8.14 1x6oA1 THR 132 HA 0.01 0.01 0.45 -0.75 4.39 4.10 1x6oA1 THR 132 HB 0.01 0.10 0.18 -0.04 4.32 4.57 1x6oA1 THR 132 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.10 1x6oA1 GLN 133 H 0.02 0.55 -0.15 -0.55 8.47 8.35 1x6oA1 GLN 133 HA 0.03 -0.01 0.41 -0.75 4.36 4.03 1x6oA1 GLN 133 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 1x6oA1 GLN 133 HB3 0.03 0.11 0.17 -0.04 2.02 2.28 1x6oA1 GLN 133 HG2 0.03 -0.00 -0.03 -0.04 2.40 2.35 1x6oA1 GLN 133 HG3 0.03 -0.03 -0.20 -0.04 2.39 2.15 1x6oA1 GLN 133 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1x6oA1 GLN 133 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 1x6oA1 ILE 134 H 0.02 0.60 -0.16 -0.55 8.25 8.16 1x6oA1 ILE 134 HA 0.05 -0.02 0.30 -0.75 4.18 3.75 1x6oA1 ILE 134 HB 0.01 0.11 0.16 -0.04 1.89 2.13 1x6oA1 ILE 134 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.43 1x6oA1 ILE 134 HG13 0.03 0.07 0.03 -0.04 1.21 1.29 1x6oA1 ILE 134 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1x6oA1 ILE 134 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 1x6oA1 LYS 135 H 0.02 0.55 -0.16 -0.55 8.42 8.28 1x6oA1 LYS 135 HA 0.07 -0.00 0.31 -0.75 4.32 3.94 1x6oA1 LYS 135 HB2 0.01 0.01 0.10 -0.04 1.87 1.94 1x6oA1 LYS 135 HB3 0.03 0.07 0.14 -0.04 1.79 1.99 1x6oA1 LYS 135 HG2 0.06 0.00 -0.13 -0.04 1.46 1.35 1x6oA1 LYS 135 HG3 0.07 -0.04 0.04 -0.04 1.46 1.49 1x6oA1 LYS 135 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1x6oA1 LYS 135 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1x6oA1 LYS 135 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1x6oA1 LYS 135 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1x6oA1 GLU 136 H 0.05 0.73 -0.07 -0.55 8.60 8.75 1x6oA1 GLU 136 HA 0.05 0.01 0.42 -0.75 4.29 4.02 1x6oA1 GLU 136 HB2 0.03 0.08 0.16 -0.04 2.09 2.32 1x6oA1 GLU 136 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.92 1x6oA1 GLU 136 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 1x6oA1 GLU 136 HG3 0.03 0.08 0.07 -0.04 2.34 2.48 1x6oA1 GLN 137 H 0.07 0.64 -0.11 -0.55 8.47 8.52 1x6oA1 GLN 137 HA 0.04 0.02 0.45 -0.75 4.36 4.11 1x6oA1 GLN 137 HB2 0.08 0.10 0.09 -0.04 2.15 2.38 1x6oA1 GLN 137 HB3 0.06 -0.09 -0.04 -0.04 2.02 1.90 1x6oA1 GLN 137 HG2 0.04 0.18 0.07 -0.04 2.40 2.65 1x6oA1 GLN 137 HG3 0.04 -0.07 -0.06 -0.04 2.39 2.26 1x6oA1 GLN 137 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1x6oA1 GLN 137 HE22 0.03 0.01 -0.07 -0.04 7.69 7.61 1x6oA1 PHE 138 H 0.21 0.65 -0.08 -0.55 8.34 8.57 1x6oA1 PHE 138 HA 0.01 0.07 0.53 -0.75 4.62 4.48 1x6oA1 PHE 138 HB2 0.02 0.00 0.11 -0.04 3.15 3.24 1x6oA1 PHE 138 HB3 0.01 0.08 0.15 -0.04 3.06 3.26 1x6oA1 PHE 138 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 1x6oA1 PHE 138 HE2 0.01 0.09 -0.14 -0.04 7.38 7.30 1x6oA1 PHE 138 HZ 0.01 0.10 -0.12 -0.04 7.32 7.27 1x6oA1 ASP 139 H 0.15 0.66 -0.10 -0.55 8.40 8.56 1x6oA1 ASP 139 HA -0.06 0.03 0.47 -0.75 4.63 4.32 1x6oA1 ASP 139 HB2 0.05 0.08 0.13 -0.04 2.71 2.93 1x6oA1 ASP 139 HB3 0.02 -0.07 0.08 -0.04 2.70 2.69 1x6oA1 SER 140 H 0.00 0.38 -0.34 -0.55 8.46 7.96 1x6oA1 SER 140 HA -0.02 0.05 0.61 -0.75 4.49 4.37 1x6oA1 SER 140 HB2 -0.01 -0.08 0.12 -0.04 3.95 3.94 1x6oA1 SER 140 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 1x6oA1 GLY 141 H -0.13 0.42 -0.43 -0.55 8.43 7.74 1x6oA1 GLY 141 HA2 -0.17 0.06 0.29 -0.51 4.01 3.67 1x6oA1 GLY 141 HA3 -0.08 0.02 0.47 -0.51 4.01 3.90 1x6oA1 LYS 142 H -0.05 0.36 0.04 -0.55 8.42 8.22 1x6oA1 LYS 142 HA -0.01 0.11 0.76 -0.75 4.32 4.43 1x6oA1 LYS 142 HB2 0.03 0.04 -0.11 -0.04 1.87 1.79 1x6oA1 LYS 142 HB3 0.02 -0.06 -0.07 -0.04 1.79 1.65 1x6oA1 LYS 142 HG2 -0.00 0.06 -0.20 -0.04 1.46 1.28 1x6oA1 LYS 142 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.34 1x6oA1 LYS 142 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1x6oA1 LYS 142 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1x6oA1 LYS 142 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1x6oA1 LYS 142 HE3 -0.00 0.08 -0.07 -0.04 2.99 2.95 1x6oA1 ASP 143 H 0.01 0.17 0.10 -0.55 8.40 8.14 1x6oA1 ASP 143 HA 0.06 0.17 0.77 -0.75 4.63 4.88 1x6oA1 ASP 143 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 1x6oA1 ASP 143 HB3 0.03 -0.07 0.24 -0.04 2.70 2.86 1x6oA1 VAL 144 H 0.14 0.31 0.07 -0.55 8.24 8.21 1x6oA1 VAL 144 HA 0.08 0.09 0.58 -0.75 4.13 4.12 1x6oA1 VAL 144 HB 0.20 -0.03 0.14 -0.04 2.12 2.39 1x6oA1 VAL 144 HG13 0.08 0.00 -0.14 -0.04 0.97 0.88 1x6oA1 VAL 144 HG23 0.15 0.05 -0.22 -0.04 0.95 0.89 1x6oA1 LEU 145 H 0.06 0.71 0.49 -0.55 8.37 9.08 1x6oA1 LEU 145 HA 0.09 0.28 1.18 -0.75 4.35 5.14 1x6oA1 LEU 145 HB2 0.04 -0.04 0.01 -0.04 1.64 1.62 1x6oA1 LEU 145 HB3 0.05 0.00 -0.02 -0.04 1.64 1.63 1x6oA1 LEU 145 HG 0.04 0.00 -0.12 -0.04 1.64 1.52 1x6oA1 LEU 145 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1x6oA1 LEU 145 HD23 0.05 0.00 -0.27 -0.04 0.89 0.63 1x6oA1 VAL 146 H 0.13 0.69 0.37 -0.55 8.24 8.88 1x6oA1 VAL 146 HA 0.08 0.26 1.05 -0.75 4.13 4.77 1x6oA1 VAL 146 HB 0.08 0.01 0.02 -0.04 2.12 2.19 1x6oA1 VAL 146 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 1x6oA1 VAL 146 HG23 0.13 -0.01 -0.09 -0.04 0.95 0.95 1x6oA1 VAL 147 H 0.08 0.68 0.29 -0.55 8.24 8.74 1x6oA1 VAL 147 HA 0.10 0.20 0.88 -0.75 4.13 4.56 1x6oA1 VAL 147 HB 0.07 -0.11 0.19 -0.04 2.12 2.22 1x6oA1 VAL 147 HG13 0.06 0.01 -0.19 -0.04 0.97 0.81 1x6oA1 VAL 147 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 1x6oA1 VAL 148 H 0.22 0.82 0.38 -0.55 8.24 9.11 1x6oA1 VAL 148 HA 0.15 0.16 0.72 -0.75 4.13 4.41 1x6oA1 VAL 148 HB 0.41 0.02 0.10 -0.04 2.12 2.61 1x6oA1 VAL 148 HG13 0.13 -0.02 -0.31 -0.04 0.97 0.74 1x6oA1 VAL 148 HG23 0.16 -0.01 -0.21 -0.04 0.95 0.85 1x6oA1 VAL 149 H 0.20 0.71 0.39 -0.55 8.24 8.99 1x6oA1 VAL 149 HA 0.14 0.31 1.13 -0.75 4.13 4.96 1x6oA1 VAL 149 HB 0.21 0.03 0.12 -0.04 2.12 2.45 1x6oA1 VAL 149 HG13 0.05 0.01 -0.13 -0.04 0.97 0.85 1x6oA1 VAL 149 HG23 0.09 -0.02 -0.14 -0.04 0.95 0.84 1x6oA1 SER 150 H 0.14 0.64 0.38 -0.55 8.46 9.07 1x6oA1 SER 150 HA 0.16 0.39 1.13 -0.75 4.49 5.42 1x6oA1 SER 150 HB2 0.09 -0.08 0.06 -0.04 3.95 3.98 1x6oA1 SER 150 HB3 0.06 0.01 -0.06 -0.04 3.93 3.90 1x6oA1 ALA 151 H 0.24 0.63 0.31 -0.55 8.40 9.04 1x6oA1 ALA 151 HA 0.11 0.22 0.64 -0.75 4.34 4.55 1x6oA1 ALA 151 HB3 0.09 0.01 -0.04 -0.04 1.41 1.43 1x6oA1 MET 152 H 0.09 0.31 0.19 -0.55 8.47 8.51 1x6oA1 MET 152 HA 0.06 0.06 0.33 -0.75 4.52 4.22 1x6oA1 MET 152 HB2 0.12 0.09 0.02 -0.04 2.15 2.34 1x6oA1 MET 152 HB3 0.06 0.07 0.23 -0.04 2.03 2.35 1x6oA1 MET 152 HG2 0.06 -0.06 -0.16 -0.04 2.63 2.42 1x6oA1 MET 152 HG3 0.05 0.00 -0.16 -0.04 2.56 2.41 1x6oA1 MET 152 HE3 0.02 0.01 -0.08 -0.04 2.10 2.01 1x6oA1 GLY 153 H 0.04 0.05 -0.37 -0.55 8.43 7.61 1x6oA1 GLY 153 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.72 1x6oA1 GLY 153 HA3 -0.00 0.12 0.51 -0.51 4.01 4.13 1x6oA1 THR 154 H -0.04 0.49 -0.30 -0.55 8.28 7.88 1x6oA1 THR 154 HA -0.20 0.16 0.91 -0.75 4.39 4.51 1x6oA1 THR 154 HB -0.60 0.08 0.10 -0.04 4.32 3.85 1x6oA1 THR 154 HG23 -0.89 -0.01 -0.13 -0.04 1.22 0.14 1x6oA1 GLU 155 H -0.23 0.27 0.18 -0.55 8.60 8.28 1x6oA1 GLU 155 HA -0.05 0.32 0.98 -0.75 4.29 4.78 1x6oA1 GLU 155 HB2 -0.07 -0.02 0.06 -0.04 2.09 2.03 1x6oA1 GLU 155 HB3 -0.01 -0.03 -0.14 -0.04 1.99 1.76 1x6oA1 GLU 155 HG2 0.03 0.02 -0.15 -0.04 2.34 2.20 1x6oA1 GLU 155 HG3 -0.03 -0.00 -0.27 -0.04 2.34 1.99 1x6oA1 GLN 156 H 0.10 0.59 0.27 -0.55 8.47 8.89 1x6oA1 GLN 156 HA -0.01 0.08 0.75 -0.75 4.36 4.43 1x6oA1 GLN 156 HB2 -0.21 0.01 -0.32 -0.04 2.15 1.58 1x6oA1 GLN 156 HB3 0.29 0.01 -0.06 -0.04 2.02 2.23 1x6oA1 GLN 156 HG2 0.14 0.21 -0.11 -0.04 2.40 2.60 1x6oA1 GLN 156 HG3 0.03 -0.05 0.13 -0.04 2.39 2.46 1x6oA1 GLN 156 HE21 0.20 0.51 0.19 -0.04 6.97 7.82 1x6oA1 GLN 156 HE22 0.17 0.02 0.03 -0.04 7.69 7.87 1x6oA1 VAL 157 H 0.04 0.19 0.14 -0.55 8.24 8.06 1x6oA1 VAL 157 HA 0.10 0.12 0.70 -0.75 4.13 4.30 1x6oA1 VAL 157 HB 0.04 0.00 0.17 -0.04 2.12 2.29 1x6oA1 VAL 157 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.84 1x6oA1 VAL 157 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 1x6oA1 LEU 158 H 0.10 0.58 0.48 -0.55 8.37 8.99 1x6oA1 LEU 158 HA 0.08 0.21 1.01 -0.75 4.35 4.90 1x6oA1 LEU 158 HB2 0.08 -0.02 0.10 -0.04 1.64 1.76 1x6oA1 LEU 158 HB3 0.05 -0.02 0.11 -0.04 1.64 1.74 1x6oA1 LEU 158 HG 0.19 0.03 -0.04 -0.04 1.64 1.78 1x6oA1 LEU 158 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1x6oA1 LEU 158 HD23 0.19 0.04 -0.11 -0.04 0.89 0.96 1x6oA1 GLN 159 H 0.07 0.28 0.32 -0.55 8.47 8.59 1x6oA1 GLN 159 HA 0.04 0.17 0.79 -0.75 4.36 4.61 1x6oA1 GLN 159 HB2 0.04 0.04 -0.17 -0.04 2.15 2.01 1x6oA1 GLN 159 HB3 0.04 -0.09 -0.04 -0.04 2.02 1.90 1x6oA1 GLN 159 HG2 0.03 0.02 0.16 -0.04 2.40 2.57 1x6oA1 GLN 159 HG3 0.03 0.03 0.08 -0.04 2.39 2.49 1x6oA1 GLN 159 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 1x6oA1 GLN 159 HE22 0.02 0.14 0.02 -0.04 7.69 7.82 1x6oA1 THR 160 H 0.04 0.25 0.21 -0.55 8.28 8.23 1x6oA1 THR 160 HA 0.05 0.23 0.68 -0.75 4.39 4.60 1x6oA1 THR 160 HB 0.04 -0.02 -0.01 -0.04 4.32 4.29 1x6oA1 THR 160 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 1x6oA1 LYS 161 H 0.04 0.65 0.33 -0.55 8.42 8.89 1x6oA1 LYS 161 HA 0.03 0.07 0.47 -0.75 4.32 4.13 1x6oA1 LYS 161 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1x6oA1 LYS 161 HB3 0.02 0.10 -0.05 -0.04 1.79 1.81 1x6oA1 LYS 161 HG2 0.03 -0.08 -0.21 -0.04 1.46 1.15 1x6oA1 LYS 161 HG3 0.02 0.04 -0.32 -0.04 1.46 1.16 1x6oA1 LYS 161 HD2 0.01 0.04 -0.11 -0.04 1.69 1.59 1x6oA1 LYS 161 HD3 0.01 0.01 -0.14 -0.04 1.68 1.52 1x6oA1 LYS 161 HE2 0.01 -0.04 -0.21 -0.04 2.99 2.71 1x6oA1 LYS 161 HE3 0.00 -0.00 -0.16 -0.04 2.99 2.79 1x6oA1 ASN 162 H 0.02 0.14 0.15 -0.55 8.53 8.30 1x6oA1 ASN 162 HA 0.04 0.21 1.05 -0.75 4.76 5.31 1x6oA1 ASN 162 HB2 0.02 -0.03 0.08 -0.04 2.88 2.91 1x6oA1 ASN 162 HB3 0.02 0.09 0.06 -0.04 2.79 2.92 1x6oA1 ASN 162 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 1x6oA1 ASN 162 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 1x6oA1 ALA 163 H 0.03 0.66 0.32 -0.55 8.40 8.86 1x6oA1 ALA 163 HA 0.01 0.05 0.58 -0.75 4.34 4.23 1x6oA1 ALA 163 HB3 0.02 0.01 0.03 -0.04 1.41 1.44 1x6oA1 ALA 164 H 0.01 0.16 0.19 -0.55 8.40 8.21 1x6oA1 ALA 164 HA 0.01 0.18 0.78 -0.75 4.34 4.54 1x6oA1 ALA 164 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1x6oA1 GLU 165 H 0.00 0.15 0.02 -0.55 8.60 8.23 1x6oA1 GLU 165 HA 0.00 0.15 0.45 -0.75 4.29 4.14