============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 15 0.900 17.161 -54.227-114.375 -99.200 -91.000 PHE 51 1.000 5.326 -50.121-121.424 -99.200 -91.000 HIS 70 0.900 42.641 -51.809-124.944 -99.200 -91.000 TRP 80 1.040 23.107 -50.269-118.133 -99.200 -91.000 TRP6 80 1.020 23.601 -52.174-116.835 -99.200 -91.000 TYR 84 0.840 13.548 -49.825-108.175 -99.200 -91.000 PHE 95 1.000 -4.499 -59.135-126.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aw4T1 MET 1 HA 0.00 0.03 0.15 -0.75 4.52 3.95 2aw4T1 MET 1 HB2 0.01 0.08 0.03 -0.04 2.15 2.23 2aw4T1 MET 1 HB3 0.01 -0.16 -0.11 -0.04 2.03 1.73 2aw4T1 MET 1 HG2 0.01 0.10 -0.02 -0.04 2.63 2.68 2aw4T1 MET 1 HG3 0.01 0.06 -0.16 -0.04 2.56 2.43 2aw4T1 MET 1 HE3 0.01 0.05 -0.04 -0.04 2.10 2.08 2aw4T1 ILE 2 H 0.01 0.19 -0.06 -0.55 8.25 7.84 2aw4T1 ILE 2 HA 0.00 0.13 0.69 -0.75 4.18 4.24 2aw4T1 ILE 2 HB 0.00 -0.00 0.11 -0.04 1.89 1.96 2aw4T1 ILE 2 HG12 0.00 -0.00 -0.49 -0.04 1.49 0.96 2aw4T1 ILE 2 HG13 0.00 0.01 -0.04 -0.04 1.21 1.14 2aw4T1 ILE 2 HG23 0.00 0.01 0.12 -0.04 0.93 1.02 2aw4T1 ILE 2 HD13 0.00 0.01 -0.01 -0.04 0.88 0.85 2aw4T1 ARG 3 H 0.01 0.35 -0.86 -0.55 8.46 7.40 2aw4T1 ARG 3 HA 0.01 0.06 0.42 -0.75 4.34 4.07 2aw4T1 ARG 3 HB2 0.01 0.05 0.01 -0.04 1.90 1.92 2aw4T1 ARG 3 HB3 0.01 0.06 -0.10 -0.04 1.80 1.72 2aw4T1 ARG 3 HG2 0.01 -0.16 0.10 -0.04 1.67 1.58 2aw4T1 ARG 3 HG3 0.01 0.03 0.01 -0.04 1.67 1.69 2aw4T1 ARG 3 HD2 0.01 0.06 -0.06 -0.04 3.22 3.19 2aw4T1 ARG 3 HD3 0.01 0.05 -0.10 -0.04 3.22 3.13 2aw4T1 GLU 4 H 0.01 0.07 -0.52 -0.55 8.60 7.61 2aw4T1 GLU 4 HA 0.01 0.00 0.34 -0.75 4.29 3.89 2aw4T1 GLU 4 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2aw4T1 GLU 4 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 2aw4T1 GLU 4 HG2 0.00 0.01 -0.09 -0.04 2.34 2.23 2aw4T1 GLU 4 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 2aw4T1 GLU 5 H 0.01 0.18 0.14 -0.55 8.60 8.38 2aw4T1 GLU 5 HA 0.01 0.06 0.32 -0.75 4.29 3.92 2aw4T1 GLU 5 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 2aw4T1 GLU 5 HB3 0.01 0.24 0.22 -0.04 1.99 2.42 2aw4T1 GLU 5 HG2 0.01 0.12 -0.09 -0.04 2.34 2.34 2aw4T1 GLU 5 HG3 0.01 -0.09 0.01 -0.04 2.34 2.23 2aw4T1 ARG 6 H 0.01 0.15 0.11 -0.55 8.46 8.17 2aw4T1 ARG 6 HA 0.01 0.15 0.65 -0.75 4.34 4.40 2aw4T1 ARG 6 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 2aw4T1 ARG 6 HB3 0.01 0.09 -0.18 -0.04 1.80 1.69 2aw4T1 ARG 6 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 2aw4T1 ARG 6 HG3 0.01 -0.03 -0.20 -0.04 1.67 1.41 2aw4T1 ARG 6 HD2 0.01 0.05 -0.00 -0.04 3.22 3.24 2aw4T1 ARG 6 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 2aw4T1 LEU 7 H 0.01 0.25 0.10 -0.55 8.37 8.19 2aw4T1 LEU 7 HA 0.02 0.04 0.32 -0.75 4.35 3.98 2aw4T1 LEU 7 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 2aw4T1 LEU 7 HB3 0.01 0.06 -0.07 -0.04 1.64 1.60 2aw4T1 LEU 7 HG 0.02 0.04 0.03 -0.04 1.64 1.69 2aw4T1 LEU 7 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 2aw4T1 LEU 7 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2aw4T1 LEU 8 H 0.01 -0.10 -1.01 -0.55 8.37 6.72 2aw4T1 LEU 8 HA 0.01 0.04 0.33 -0.75 4.35 3.98 2aw4T1 LEU 8 HB2 0.01 0.05 -0.03 -0.04 1.64 1.63 2aw4T1 LEU 8 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 2aw4T1 LEU 8 HG 0.01 0.06 0.01 -0.04 1.64 1.68 2aw4T1 LEU 8 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 2aw4T1 LEU 8 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2aw4T1 LYS 9 H 0.01 0.24 -0.09 -0.55 8.42 8.03 2aw4T1 LYS 9 HA 0.02 0.24 0.91 -0.75 4.32 4.73 2aw4T1 LYS 9 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 2aw4T1 LYS 9 HB3 0.02 0.04 0.13 -0.04 1.79 1.93 2aw4T1 LYS 9 HG2 0.01 0.10 -0.07 -0.04 1.46 1.47 2aw4T1 LYS 9 HG3 0.01 -0.11 -0.36 -0.04 1.46 0.95 2aw4T1 LYS 9 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2aw4T1 LYS 9 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2aw4T1 LYS 9 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2aw4T1 LYS 9 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2aw4T1 VAL 10 H 0.02 0.23 -0.07 -0.55 8.24 7.87 2aw4T1 VAL 10 HA 0.02 0.12 0.63 -0.75 4.13 4.14 2aw4T1 VAL 10 HB 0.01 -0.01 -0.12 -0.04 2.12 1.97 2aw4T1 VAL 10 HG13 0.01 0.00 -0.08 -0.04 0.97 0.87 2aw4T1 VAL 10 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 2aw4T1 LEU 11 H 0.04 0.08 -0.02 -0.55 8.37 7.92 2aw4T1 LEU 11 HA 0.01 0.16 0.83 -0.75 4.35 4.59 2aw4T1 LEU 11 HB2 0.02 0.00 0.02 -0.04 1.64 1.64 2aw4T1 LEU 11 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.56 2aw4T1 LEU 11 HG 0.11 0.01 -0.13 -0.04 1.64 1.59 2aw4T1 LEU 11 HD13 0.25 0.00 -0.28 -0.04 0.93 0.86 2aw4T1 LEU 11 HD23 0.21 0.00 -0.19 -0.04 0.89 0.87 2aw4T1 ARG 12 H 0.00 0.22 0.06 -0.55 8.46 8.20 2aw4T1 ARG 12 HA 0.04 -0.00 0.32 -0.75 4.34 3.95 2aw4T1 ARG 12 HB2 0.01 -0.06 0.02 -0.04 1.90 1.83 2aw4T1 ARG 12 HB3 0.02 0.29 0.02 -0.04 1.80 2.08 2aw4T1 ARG 12 HG2 0.00 -0.08 -0.49 -0.04 1.67 1.06 2aw4T1 ARG 12 HG3 -0.01 0.01 -0.34 -0.04 1.67 1.29 2aw4T1 ARG 12 HD2 0.02 0.06 -0.21 -0.04 3.22 3.04 2aw4T1 ARG 12 HD3 0.02 0.04 -0.18 -0.04 3.22 3.06 2aw4T1 ALA 13 H 0.02 0.12 0.08 -0.55 8.40 8.07 2aw4T1 ALA 13 HA 0.00 0.04 0.42 -0.75 4.34 4.05 2aw4T1 ALA 13 HB3 -0.04 0.06 -0.05 -0.04 1.41 1.33 2aw4T1 PRO 14 HA -0.03 0.02 0.59 -0.51 4.44 4.50 2aw4T1 PRO 14 HB2 -0.00 -0.10 0.24 -0.04 2.28 2.37 2aw4T1 PRO 14 HB3 0.00 0.03 0.21 -0.04 2.02 2.22 2aw4T1 PRO 14 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 2aw4T1 PRO 14 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 2aw4T1 PRO 14 HD2 -0.01 0.17 0.11 -0.04 3.68 3.92 2aw4T1 PRO 14 HD3 0.02 0.10 0.19 -0.04 3.65 3.91 2aw4T1 HIS 15 H 0.02 -0.06 0.19 -0.55 8.41 8.01 2aw4T1 HIS 15 HA -0.16 0.21 0.43 -0.75 4.63 4.35 2aw4T1 HIS 15 HB2 -0.16 -0.02 -0.42 -0.04 3.26 2.62 2aw4T1 HIS 15 HB3 -0.13 -0.16 -0.09 -0.04 3.20 2.77 2aw4T1 HIS 15 HD2 -0.35 0.12 0.04 -0.04 6.97 6.73 2aw4T1 HIS 15 HE1 -0.13 -0.02 -0.03 -0.04 7.75 7.52 2aw4T1 VAL 16 H 0.00 -0.05 0.19 -0.55 8.24 7.83 2aw4T1 VAL 16 HA -0.03 0.00 0.37 -0.75 4.13 3.73 2aw4T1 VAL 16 HB -0.03 -0.06 0.08 -0.04 2.12 2.08 2aw4T1 VAL 16 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.68 2aw4T1 VAL 16 HG23 -0.03 0.02 0.10 -0.04 0.95 1.00 2aw4T1 SER 17 H -0.05 -0.14 -0.34 -0.55 8.46 7.38 2aw4T1 SER 17 HA -0.15 0.29 0.64 -0.75 4.49 4.50 2aw4T1 SER 17 HB2 -0.50 0.16 0.01 -0.04 3.95 3.57 2aw4T1 SER 17 HB3 -0.01 -0.12 0.01 -0.04 3.93 3.76 2aw4T1 GLU 18 H -0.04 0.17 0.15 -0.55 8.60 8.33 2aw4T1 GLU 18 HA -0.01 0.19 0.46 -0.75 4.29 4.18 2aw4T1 GLU 18 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 2aw4T1 GLU 18 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 2aw4T1 GLU 18 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.26 2aw4T1 GLU 18 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 2aw4T1 LYS 19 H 0.02 -0.00 -0.16 -0.55 8.42 7.72 2aw4T1 LYS 19 HA 0.05 0.11 0.31 -0.75 4.32 4.04 2aw4T1 LYS 19 HB2 0.06 -0.08 -0.04 -0.04 1.87 1.77 2aw4T1 LYS 19 HB3 0.10 0.04 -0.04 -0.04 1.79 1.85 2aw4T1 LYS 19 HG2 0.07 -0.05 0.02 -0.04 1.46 1.46 2aw4T1 LYS 19 HG3 0.12 0.02 -0.01 -0.04 1.46 1.55 2aw4T1 LYS 19 HD2 0.15 0.02 -0.02 -0.04 1.69 1.80 2aw4T1 LYS 19 HD3 0.07 0.04 -0.04 -0.04 1.68 1.71 2aw4T1 LYS 19 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 2aw4T1 LYS 19 HE3 0.17 -0.02 -0.02 -0.04 2.99 3.08 2aw4T1 ALA 20 H 0.01 0.09 -0.70 -0.55 8.40 7.24 2aw4T1 ALA 20 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 2aw4T1 ALA 20 HB3 -0.01 0.05 0.02 -0.04 1.41 1.42 2aw4T1 SER 21 H 0.00 0.11 0.11 -0.55 8.46 8.13 2aw4T1 SER 21 HA 0.00 0.01 0.35 -0.75 4.49 4.09 2aw4T1 SER 21 HB2 -0.00 0.18 -0.36 -0.04 3.95 3.72 2aw4T1 SER 21 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2aw4T1 THR 22 H 0.01 0.38 -1.25 -0.55 8.28 6.87 2aw4T1 THR 22 HA 0.01 0.11 0.61 -0.75 4.39 4.37 2aw4T1 THR 22 HB 0.02 -0.01 -0.03 -0.04 4.32 4.26 2aw4T1 THR 22 HG23 0.01 -0.03 0.03 -0.04 1.22 1.18 2aw4T1 ALA 23 H 0.03 0.17 -0.13 -0.55 8.40 7.92 2aw4T1 ALA 23 HA 0.03 0.17 0.62 -0.75 4.34 4.41 2aw4T1 ALA 23 HB3 0.07 -0.03 0.09 -0.04 1.41 1.50 2aw4T1 MET 24 H 0.01 0.33 -0.69 -0.55 8.47 7.58 2aw4T1 MET 24 HA 0.01 0.22 0.98 -0.75 4.52 4.97 2aw4T1 MET 24 HB2 0.01 0.09 0.00 -0.04 2.15 2.21 2aw4T1 MET 24 HB3 0.00 0.09 -0.01 -0.04 2.03 2.07 2aw4T1 MET 24 HG2 0.00 0.01 -0.00 -0.04 2.63 2.60 2aw4T1 MET 24 HG3 0.00 -0.02 0.00 -0.04 2.56 2.50 2aw4T1 MET 24 HE3 0.01 0.12 -0.03 -0.04 2.10 2.15 2aw4T1 GLU 25 H 0.00 0.15 -0.16 -0.55 8.60 8.05 2aw4T1 GLU 25 HA 0.00 0.24 0.76 -0.75 4.29 4.54 2aw4T1 GLU 25 HB2 0.00 0.07 -0.00 -0.04 2.09 2.11 2aw4T1 GLU 25 HB3 -0.00 -0.07 0.18 -0.04 1.99 2.05 2aw4T1 GLU 25 HG2 -0.00 0.05 0.04 -0.04 2.34 2.38 2aw4T1 GLU 25 HG3 -0.00 -0.11 0.11 -0.04 2.34 2.30 2aw4T1 LYS 26 H -0.00 0.12 0.11 -0.55 8.42 8.10 2aw4T1 LYS 26 HA 0.00 0.08 0.34 -0.75 4.32 3.99 2aw4T1 LYS 26 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 2aw4T1 LYS 26 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.86 2aw4T1 LYS 26 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2aw4T1 LYS 26 HG3 -0.00 -0.07 -0.05 -0.04 1.46 1.29 2aw4T1 LYS 26 HD2 -0.00 0.07 -0.56 -0.04 1.69 1.16 2aw4T1 LYS 26 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.50 2aw4T1 LYS 26 HE2 -0.00 0.00 -0.12 -0.04 2.99 2.83 2aw4T1 LYS 26 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 2aw4T1 SER 27 H 0.00 -0.07 -0.48 -0.55 8.46 7.37 2aw4T1 SER 27 HA 0.00 0.34 0.96 -0.75 4.49 5.04 2aw4T1 SER 27 HB2 -0.00 -0.03 -0.29 -0.04 3.95 3.59 2aw4T1 SER 27 HB3 -0.00 -0.13 0.01 -0.04 3.93 3.77 2aw4T1 ASN 28 H -0.00 0.21 0.18 -0.55 8.53 8.37 2aw4T1 ASN 28 HA 0.00 -0.01 0.48 -0.75 4.76 4.48 2aw4T1 ASN 28 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 2aw4T1 ASN 28 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.84 2aw4T1 ASN 28 HD21 0.00 -0.01 0.04 -0.04 7.03 7.03 2aw4T1 ASN 28 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 2aw4T1 THR 29 H 0.00 0.02 0.10 -0.55 8.28 7.86 2aw4T1 THR 29 HA -0.01 0.08 0.92 -0.75 4.39 4.63 2aw4T1 THR 29 HB 0.06 0.24 0.02 -0.04 4.32 4.60 2aw4T1 THR 29 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2aw4T1 ILE 30 H -0.01 0.42 0.35 -0.55 8.25 8.47 2aw4T1 ILE 30 HA -0.08 -0.11 0.52 -0.75 4.18 3.76 2aw4T1 ILE 30 HB -0.13 0.08 -0.47 -0.04 1.89 1.32 2aw4T1 ILE 30 HG12 -0.24 -0.02 0.01 -0.04 1.49 1.20 2aw4T1 ILE 30 HG13 -0.12 -0.25 0.20 -0.04 1.21 1.00 2aw4T1 ILE 30 HG23 -0.16 0.05 -0.15 -0.04 0.93 0.63 2aw4T1 ILE 30 HD13 -0.14 0.05 0.06 -0.04 0.88 0.81 2aw4T1 VAL 31 H -0.15 -0.03 0.13 -0.55 8.24 7.64 2aw4T1 VAL 31 HA -0.38 0.08 0.80 -0.75 4.13 3.88 2aw4T1 VAL 31 HB -0.29 0.11 -0.09 -0.04 2.12 1.81 2aw4T1 VAL 31 HG13 -0.52 -0.02 -0.06 -0.04 0.97 0.33 2aw4T1 VAL 31 HG23 -0.07 -0.04 -0.18 -0.04 0.95 0.62 2aw4T1 LEU 32 H -0.16 -0.14 0.14 -0.55 8.37 7.66 2aw4T1 LEU 32 HA -0.11 0.54 0.70 -0.75 4.35 4.74 2aw4T1 LEU 32 HB2 -0.13 0.22 -0.15 -0.04 1.64 1.53 2aw4T1 LEU 32 HB3 -0.08 -0.11 0.12 -0.04 1.64 1.53 2aw4T1 LEU 32 HG -0.03 -0.02 -0.09 -0.04 1.64 1.46 2aw4T1 LEU 32 HD13 -0.17 -0.02 -0.04 -0.04 0.93 0.66 2aw4T1 LEU 32 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.63 2aw4T1 LYS 33 H -0.11 0.80 0.47 -0.55 8.42 9.03 2aw4T1 LYS 33 HA -0.27 0.00 0.53 -0.75 4.32 3.83 2aw4T1 LYS 33 HB2 -0.16 -0.01 0.14 -0.04 1.87 1.80 2aw4T1 LYS 33 HB3 -0.11 -0.04 0.10 -0.04 1.79 1.70 2aw4T1 LYS 33 HG2 -0.44 0.01 0.06 -0.04 1.46 1.06 2aw4T1 LYS 33 HG3 -0.54 -0.06 -0.00 -0.04 1.46 0.82 2aw4T1 LYS 33 HD2 -0.19 -0.05 -0.04 -0.04 1.69 1.37 2aw4T1 LYS 33 HD3 -0.11 0.00 -0.02 -0.04 1.68 1.51 2aw4T1 LYS 33 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2aw4T1 LYS 33 HE3 -1.30 0.01 -0.02 -0.04 2.99 1.64 2aw4T1 VAL 34 H -0.10 0.09 -0.94 -0.55 8.24 6.74 2aw4T1 VAL 34 HA -0.02 -0.11 0.37 -0.75 4.13 3.61 2aw4T1 VAL 34 HB -0.04 0.16 -0.05 -0.04 2.12 2.14 2aw4T1 VAL 34 HG13 -0.00 0.12 -0.10 -0.04 0.97 0.95 2aw4T1 VAL 34 HG23 -0.05 -0.04 0.02 -0.04 0.95 0.84 2aw4T1 ALA 35 H 0.01 0.36 0.15 -0.55 8.40 8.38 2aw4T1 ALA 35 HA 0.04 0.06 0.40 -0.75 4.34 4.08 2aw4T1 ALA 35 HB3 0.02 -0.01 0.05 -0.04 1.41 1.44 2aw4T1 LYS 36 H 0.05 0.10 0.14 -0.55 8.42 8.16 2aw4T1 LYS 36 HA 0.06 0.23 0.36 -0.75 4.32 4.21 2aw4T1 LYS 36 HB2 0.06 0.03 0.15 -0.04 1.87 2.06 2aw4T1 LYS 36 HB3 0.04 -0.07 0.06 -0.04 1.79 1.77 2aw4T1 LYS 36 HG2 0.05 0.17 0.18 -0.04 1.46 1.81 2aw4T1 LYS 36 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 2aw4T1 LYS 36 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 2aw4T1 LYS 36 HD3 0.03 0.01 -0.37 -0.04 1.68 1.30 2aw4T1 LYS 36 HE2 0.03 0.09 0.16 -0.04 2.99 3.22 2aw4T1 LYS 36 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 2aw4T1 ASP 37 H 0.03 0.05 -0.51 -0.55 8.40 7.42 2aw4T1 ASP 37 HA 0.02 0.14 0.93 -0.75 4.63 4.96 2aw4T1 ASP 37 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 2aw4T1 ASP 37 HB3 0.02 0.05 -0.08 -0.04 2.70 2.65 2aw4T1 ALA 38 H 0.01 0.22 0.03 -0.55 8.40 8.12 2aw4T1 ALA 38 HA 0.01 0.15 0.87 -0.75 4.34 4.62 2aw4T1 ALA 38 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2aw4T1 THR 39 H 0.01 0.03 0.05 -0.55 8.28 7.83 2aw4T1 THR 39 HA 0.01 0.10 0.31 -0.75 4.39 4.05 2aw4T1 THR 39 HB 0.01 -0.05 0.15 -0.04 4.32 4.38 2aw4T1 THR 39 HG23 0.01 0.02 -0.36 -0.04 1.22 0.86 2aw4T1 LYS 40 H 0.01 0.09 0.16 -0.55 8.42 8.12 2aw4T1 LYS 40 HA 0.00 0.20 0.65 -0.75 4.32 4.42 2aw4T1 LYS 40 HB2 0.01 -0.04 0.16 -0.04 1.87 1.95 2aw4T1 LYS 40 HB3 0.00 0.02 -0.04 -0.04 1.79 1.73 2aw4T1 LYS 40 HG2 0.01 -0.03 -0.19 -0.04 1.46 1.21 2aw4T1 LYS 40 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.32 2aw4T1 LYS 40 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2aw4T1 LYS 40 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 2aw4T1 LYS 40 HE2 0.01 -0.09 -0.36 -0.04 2.99 2.50 2aw4T1 LYS 40 HE3 0.01 0.31 0.09 -0.04 2.99 3.36 2aw4T1 ALA 41 H 0.00 0.09 0.13 -0.55 8.40 8.08 2aw4T1 ALA 41 HA 0.00 0.11 0.37 -0.75 4.34 4.06 2aw4T1 ALA 41 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2aw4T1 GLU 42 H 0.01 0.11 -0.19 -0.55 8.60 7.98 2aw4T1 GLU 42 HA 0.01 0.04 0.34 -0.75 4.29 3.93 2aw4T1 GLU 42 HB2 0.01 0.53 0.10 -0.04 2.09 2.68 2aw4T1 GLU 42 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 2aw4T1 GLU 42 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2aw4T1 GLU 42 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.23 2aw4T1 ILE 43 H 0.00 0.19 -0.60 -0.55 8.25 7.30 2aw4T1 ILE 43 HA 0.00 -0.00 0.34 -0.75 4.18 3.76 2aw4T1 ILE 43 HB -0.00 0.13 0.14 -0.04 1.89 2.11 2aw4T1 ILE 43 HG12 -0.00 0.26 -0.10 -0.04 1.49 1.61 2aw4T1 ILE 43 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.08 2aw4T1 ILE 43 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.59 2aw4T1 ILE 43 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 2aw4T1 LYS 44 H -0.00 0.60 -0.06 -0.55 8.42 8.40 2aw4T1 LYS 44 HA -0.01 0.01 0.25 -0.75 4.32 3.82 2aw4T1 LYS 44 HB2 -0.00 -0.08 0.00 -0.04 1.87 1.76 2aw4T1 LYS 44 HB3 0.00 0.12 0.11 -0.04 1.79 1.98 2aw4T1 LYS 44 HG2 0.00 0.01 -0.18 -0.04 1.46 1.25 2aw4T1 LYS 44 HG3 -0.00 0.00 -0.11 -0.04 1.46 1.30 2aw4T1 LYS 44 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.53 2aw4T1 LYS 44 HD3 0.00 0.09 -0.06 -0.04 1.68 1.66 2aw4T1 LYS 44 HE2 -0.00 0.29 -0.05 -0.04 2.99 3.19 2aw4T1 LYS 44 HE3 -0.00 -0.07 -0.27 -0.04 2.99 2.60 2aw4T1 ALA 45 H 0.01 0.43 -0.30 -0.55 8.40 7.99 2aw4T1 ALA 45 HA 0.01 0.07 0.51 -0.75 4.34 4.18 2aw4T1 ALA 45 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 2aw4T1 ALA 46 H 0.02 0.52 -0.10 -0.55 8.40 8.29 2aw4T1 ALA 46 HA 0.04 -0.00 0.46 -0.75 4.34 4.08 2aw4T1 ALA 46 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2aw4T1 VAL 47 H 0.02 0.45 -0.22 -0.55 8.24 7.93 2aw4T1 VAL 47 HA 0.19 -0.01 0.29 -0.75 4.13 3.85 2aw4T1 VAL 47 HB -0.03 0.07 -0.13 -0.04 2.12 1.99 2aw4T1 VAL 47 HG13 -0.26 -0.03 -0.07 -0.04 0.97 0.57 2aw4T1 VAL 47 HG23 -0.07 0.06 -0.06 -0.04 0.95 0.83 2aw4T1 GLN 48 H 0.04 0.27 -0.86 -0.55 8.47 7.37 2aw4T1 GLN 48 HA 0.04 0.15 0.60 -0.75 4.36 4.39 2aw4T1 GLN 48 HB2 0.02 -0.04 0.12 -0.04 2.15 2.20 2aw4T1 GLN 48 HB3 0.02 0.08 0.32 -0.04 2.02 2.40 2aw4T1 GLN 48 HG2 0.02 -0.10 0.03 -0.04 2.40 2.30 2aw4T1 GLN 48 HG3 0.02 -0.10 0.04 -0.04 2.39 2.32 2aw4T1 GLN 48 HE21 0.02 -0.03 -0.11 -0.04 6.97 6.81 2aw4T1 GLN 48 HE22 0.02 -0.05 -0.11 -0.04 7.69 7.50 2aw4T1 LYS 49 H 0.04 0.27 0.14 -0.55 8.42 8.32 2aw4T1 LYS 49 HA 0.02 0.00 0.41 -0.75 4.32 4.00 2aw4T1 LYS 49 HB2 0.03 0.06 0.19 -0.04 1.87 2.10 2aw4T1 LYS 49 HB3 0.02 -0.03 -0.02 -0.04 1.79 1.72 2aw4T1 LYS 49 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 2aw4T1 LYS 49 HG3 0.02 -0.02 0.07 -0.04 1.46 1.48 2aw4T1 LYS 49 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2aw4T1 LYS 49 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2aw4T1 LYS 49 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2aw4T1 LYS 49 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2aw4T1 LEU 50 H 0.08 0.37 -0.12 -0.55 8.37 8.16 2aw4T1 LEU 50 HA 0.00 0.12 0.75 -0.75 4.35 4.47 2aw4T1 LEU 50 HB2 0.15 0.13 0.02 -0.04 1.64 1.89 2aw4T1 LEU 50 HB3 -0.09 -0.11 0.08 -0.04 1.64 1.48 2aw4T1 LEU 50 HG -0.01 -0.01 0.02 -0.04 1.64 1.61 2aw4T1 LEU 50 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 2aw4T1 LEU 50 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 2aw4T1 PHE 51 H -0.16 0.09 0.08 -0.55 8.34 7.80 2aw4T1 PHE 51 HA 0.01 -0.03 0.32 -0.75 4.62 4.17 2aw4T1 PHE 51 HB2 0.00 0.38 -0.08 -0.04 3.15 3.41 2aw4T1 PHE 51 HB3 0.00 -0.02 0.00 -0.04 3.06 3.01 2aw4T1 PHE 51 HD2 0.00 0.05 -0.16 -0.04 7.28 7.14 2aw4T1 PHE 51 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 2aw4T1 PHE 51 HZ -0.01 -0.08 -0.09 -0.04 7.32 7.10 2aw4T1 GLU 52 H 0.11 0.28 -1.55 -0.55 8.60 6.89 2aw4T1 GLU 52 HA 0.06 0.25 0.24 -0.75 4.29 4.09 2aw4T1 GLU 52 HB2 0.05 -0.03 0.19 -0.04 2.09 2.25 2aw4T1 GLU 52 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 2aw4T1 GLU 52 HG2 0.02 0.07 -0.14 -0.04 2.34 2.25 2aw4T1 GLU 52 HG3 0.04 -0.14 -0.82 -0.04 2.34 1.38 2aw4T1 VAL 53 H 0.09 0.44 -0.07 -0.55 8.24 8.15 2aw4T1 VAL 53 HA 0.04 0.13 0.79 -0.75 4.13 4.33 2aw4T1 VAL 53 HB 0.01 -0.10 -0.09 -0.04 2.12 1.91 2aw4T1 VAL 53 HG13 0.08 0.08 -0.20 -0.04 0.97 0.90 2aw4T1 VAL 53 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 2aw4T1 GLU 54 H 0.01 0.11 0.01 -0.55 8.60 8.19 2aw4T1 GLU 54 HA 0.01 0.19 0.83 -0.75 4.29 4.57 2aw4T1 GLU 54 HB2 0.01 -0.08 0.06 -0.04 2.09 2.04 2aw4T1 GLU 54 HB3 0.00 0.04 -0.09 -0.04 1.99 1.91 2aw4T1 GLU 54 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 2aw4T1 GLU 54 HG3 0.01 0.03 -0.15 -0.04 2.34 2.20 2aw4T1 VAL 55 H -0.00 0.21 0.06 -0.55 8.24 7.96 2aw4T1 VAL 55 HA -0.02 0.18 0.82 -0.75 4.13 4.36 2aw4T1 VAL 55 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 2aw4T1 VAL 55 HG13 -0.02 0.02 -0.25 -0.04 0.97 0.69 2aw4T1 VAL 55 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 2aw4T1 GLU 56 H -0.01 0.31 0.04 -0.55 8.60 8.39 2aw4T1 GLU 56 HA -0.00 0.09 0.57 -0.75 4.29 4.19 2aw4T1 GLU 56 HB2 -0.01 -0.13 0.04 -0.04 2.09 1.95 2aw4T1 GLU 56 HB3 -0.00 -0.07 -0.06 -0.04 1.99 1.82 2aw4T1 GLU 56 HG2 -0.00 0.40 0.02 -0.04 2.34 2.72 2aw4T1 GLU 56 HG3 -0.00 -0.11 -0.07 -0.04 2.34 2.12 2aw4T1 VAL 57 H -0.01 0.12 0.18 -0.55 8.24 7.98 2aw4T1 VAL 57 HA -0.00 0.20 0.73 -0.75 4.13 4.30 2aw4T1 VAL 57 HB -0.01 -0.06 -0.05 -0.04 2.12 1.96 2aw4T1 VAL 57 HG13 -0.00 0.04 0.13 -0.04 0.97 1.10 2aw4T1 VAL 57 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.66 2aw4T1 VAL 58 H 0.00 0.26 0.19 -0.55 8.24 8.14 2aw4T1 VAL 58 HA 0.01 0.04 0.89 -0.75 4.13 4.32 2aw4T1 VAL 58 HB 0.00 -0.02 -0.04 -0.04 2.12 2.03 2aw4T1 VAL 58 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2aw4T1 VAL 58 HG23 -0.01 0.06 -0.22 -0.04 0.95 0.74 2aw4T1 ASN 59 H 0.05 0.01 0.10 -0.55 8.53 8.14 2aw4T1 ASN 59 HA 0.02 0.23 0.87 -0.75 4.76 5.12 2aw4T1 ASN 59 HB2 0.12 -0.27 0.17 -0.04 2.88 2.85 2aw4T1 ASN 59 HB3 0.02 0.13 0.04 -0.04 2.79 2.94 2aw4T1 ASN 59 HD21 -0.04 0.07 -0.17 -0.04 7.03 6.86 2aw4T1 ASN 59 HD22 0.02 -0.15 -0.11 -0.04 7.74 7.46 2aw4T1 THR 60 H 0.14 -0.22 0.18 -0.55 8.28 7.83 2aw4T1 THR 60 HA 0.06 -0.01 0.26 -0.75 4.39 3.94 2aw4T1 THR 60 HB 0.01 0.35 0.19 -0.04 4.32 4.83 2aw4T1 THR 60 HG23 0.01 -0.06 -0.28 -0.04 1.22 0.85 2aw4T1 LEU 61 H 0.04 0.44 0.07 -0.55 8.37 8.38 2aw4T1 LEU 61 HA 0.04 0.15 0.47 -0.75 4.35 4.26 2aw4T1 LEU 61 HB2 0.06 -0.09 0.22 -0.04 1.64 1.80 2aw4T1 LEU 61 HB3 0.07 0.19 -0.04 -0.04 1.64 1.83 2aw4T1 LEU 61 HG 0.08 -0.03 -0.10 -0.04 1.64 1.55 2aw4T1 LEU 61 HD13 0.09 -0.09 0.08 -0.04 0.93 0.96 2aw4T1 LEU 61 HD23 0.17 0.01 -0.14 -0.04 0.89 0.89 2aw4T1 VAL 62 H 0.07 -0.01 0.16 -0.55 8.24 7.90 2aw4T1 VAL 62 HA 0.08 0.32 1.09 -0.75 4.13 4.87 2aw4T1 VAL 62 HB 0.05 0.04 -0.08 -0.04 2.12 2.10 2aw4T1 VAL 62 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 2aw4T1 VAL 62 HG23 0.04 -0.05 0.02 -0.04 0.95 0.92 2aw4T1 VAL 63 H 0.09 0.01 0.13 -0.55 8.24 7.91 2aw4T1 VAL 63 HA 0.10 -0.00 0.43 -0.75 4.13 3.91 2aw4T1 VAL 63 HB 0.20 -0.07 -0.04 -0.04 2.12 2.16 2aw4T1 VAL 63 HG13 0.49 -0.00 -0.21 -0.04 0.97 1.21 2aw4T1 VAL 63 HG23 0.30 0.02 -0.09 -0.04 0.95 1.14 2aw4T1 LYS 64 H 0.02 0.19 0.17 -0.55 8.42 8.24 2aw4T1 LYS 64 HA -0.13 0.08 1.05 -0.75 4.32 4.56 2aw4T1 LYS 64 HB2 -0.03 0.03 0.07 -0.04 1.87 1.90 2aw4T1 LYS 64 HB3 -0.07 -0.03 -0.04 -0.04 1.79 1.61 2aw4T1 LYS 64 HG2 -0.00 -0.03 -0.28 -0.04 1.46 1.11 2aw4T1 LYS 64 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.39 2aw4T1 LYS 64 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.60 2aw4T1 LYS 64 HD3 -0.09 -0.09 0.23 -0.04 1.68 1.69 2aw4T1 LYS 64 HE2 -0.02 0.04 0.07 -0.04 2.99 3.04 2aw4T1 LYS 64 HE3 0.01 0.07 -0.10 -0.04 2.99 2.93 2aw4T1 GLY 65 H -0.30 -0.37 0.26 -0.55 8.43 7.48 2aw4T1 GLY 65 HA2 -0.34 0.18 0.36 -0.51 4.01 3.69 2aw4T1 GLY 65 HA3 -0.32 -0.08 0.45 -0.51 4.01 3.54 2aw4T1 LYS 66 H -0.13 -0.14 0.18 -0.55 8.42 7.77 2aw4T1 LYS 66 HA -0.07 -0.08 0.17 -0.75 4.32 3.59 2aw4T1 LYS 66 HB2 -0.05 -0.11 -0.15 -0.04 1.87 1.52 2aw4T1 LYS 66 HB3 -0.06 0.51 0.39 -0.04 1.79 2.60 2aw4T1 LYS 66 HG2 -0.03 -0.02 -0.07 -0.04 1.46 1.31 2aw4T1 LYS 66 HG3 -0.03 0.02 -0.44 -0.04 1.46 0.97 2aw4T1 LYS 66 HD2 -0.04 -0.10 -0.08 -0.04 1.69 1.43 2aw4T1 LYS 66 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.51 2aw4T1 LYS 66 HE2 -0.02 0.00 -0.15 -0.04 2.99 2.79 2aw4T1 LYS 66 HE3 -0.02 -0.03 -0.33 -0.04 2.99 2.57 2aw4T1 VAL 67 H -0.04 0.22 -0.10 -0.55 8.24 7.77 2aw4T1 VAL 67 HA -0.02 0.03 0.35 -0.75 4.13 3.73 2aw4T1 VAL 67 HB -0.04 0.21 -0.15 -0.04 2.12 2.10 2aw4T1 VAL 67 HG13 -0.03 0.02 -0.23 -0.04 0.97 0.69 2aw4T1 VAL 67 HG23 -0.01 0.05 0.06 -0.04 0.95 1.01 2aw4T1 LYS 68 H -0.01 0.16 0.14 -0.55 8.42 8.15 2aw4T1 LYS 68 HA -0.00 0.32 0.90 -0.75 4.32 4.79 2aw4T1 LYS 68 HB2 -0.00 0.08 0.02 -0.04 1.87 1.92 2aw4T1 LYS 68 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 2aw4T1 LYS 68 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 2aw4T1 LYS 68 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 2aw4T1 LYS 68 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 2aw4T1 LYS 68 HD3 0.02 -0.02 -0.64 -0.04 1.68 0.99 2aw4T1 LYS 68 HE2 0.01 0.02 -0.18 -0.04 2.99 2.80 2aw4T1 LYS 68 HE3 0.01 0.06 -0.05 -0.04 2.99 2.96 2aw4T1 ARG 69 H 0.04 0.19 -0.19 -0.55 8.46 7.95 2aw4T1 ARG 69 HA 0.03 0.11 0.38 -0.75 4.34 4.11 2aw4T1 ARG 69 HB2 0.01 0.12 -0.39 -0.04 1.90 1.61 2aw4T1 ARG 69 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.72 2aw4T1 ARG 69 HG2 0.01 0.08 0.07 -0.04 1.67 1.78 2aw4T1 ARG 69 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.60 2aw4T1 ARG 69 HD2 0.02 -0.11 0.09 -0.04 3.22 3.18 2aw4T1 ARG 69 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2aw4T1 HIS 70 H 0.06 0.43 0.09 -0.55 8.41 8.45 2aw4T1 HIS 70 HA -0.01 0.15 0.41 -0.75 4.63 4.43 2aw4T1 HIS 70 HB2 -0.01 -0.02 -0.34 -0.04 3.26 2.85 2aw4T1 HIS 70 HB3 -0.01 -0.14 -0.18 -0.04 3.20 2.83 2aw4T1 HIS 70 HD2 -0.00 -0.06 0.02 -0.04 6.97 6.88 2aw4T1 HIS 70 HE1 -0.01 0.08 0.06 -0.04 7.75 7.84 2aw4T1 GLY 71 H -0.66 0.18 0.14 -0.55 8.43 7.54 2aw4T1 GLY 71 HA2 -0.06 0.12 0.41 -0.51 4.01 3.97 2aw4T1 GLY 71 HA3 -0.09 0.04 0.34 -0.51 4.01 3.80 2aw4T1 GLN 72 H 0.23 -0.23 -0.66 -0.55 8.47 7.27 2aw4T1 GLN 72 HA 0.05 0.22 0.65 -0.75 4.36 4.53 2aw4T1 GLN 72 HB2 0.09 -0.14 0.02 -0.04 2.15 2.08 2aw4T1 GLN 72 HB3 0.04 0.06 -0.02 -0.04 2.02 2.06 2aw4T1 GLN 72 HG2 0.03 0.06 -0.04 -0.04 2.40 2.41 2aw4T1 GLN 72 HG3 0.06 0.05 -0.91 -0.04 2.39 1.54 2aw4T1 GLN 72 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 2aw4T1 GLN 72 HE22 0.03 0.04 -0.04 -0.04 7.69 7.67 2aw4T1 ARG 73 H 0.07 0.07 -0.08 -0.55 8.46 7.97 2aw4T1 ARG 73 HA 0.03 0.04 0.36 -0.75 4.34 4.01 2aw4T1 ARG 73 HB2 0.01 0.24 -0.13 -0.04 1.90 1.98 2aw4T1 ARG 73 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 2aw4T1 ARG 73 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 2aw4T1 ARG 73 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.57 2aw4T1 ARG 73 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 2aw4T1 ARG 73 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2aw4T1 ILE 74 H 0.02 0.02 -0.23 -0.55 8.25 7.51 2aw4T1 ILE 74 HA -0.14 0.23 0.79 -0.75 4.18 4.31 2aw4T1 ILE 74 HB -0.66 -0.13 0.23 -0.04 1.89 1.28 2aw4T1 ILE 74 HG12 -0.66 -0.27 -0.46 -0.04 1.49 0.05 2aw4T1 ILE 74 HG13 -0.99 0.00 -0.01 -0.04 1.21 0.17 2aw4T1 ILE 74 HG23 -0.17 0.05 0.03 -0.04 0.93 0.80 2aw4T1 ILE 74 HD13 -0.19 0.10 0.11 -0.04 0.88 0.85 2aw4T1 GLY 75 H 0.04 0.10 0.22 -0.55 8.43 8.24 2aw4T1 GLY 75 HA2 0.05 0.10 0.57 -0.51 4.01 4.21 2aw4T1 GLY 75 HA3 0.02 -0.29 0.68 -0.51 4.01 3.91 2aw4T1 ARG 76 H -0.01 0.13 0.24 -0.55 8.46 8.28 2aw4T1 ARG 76 HA -0.03 0.16 0.76 -0.75 4.34 4.48 2aw4T1 ARG 76 HB2 -0.01 -0.06 -0.23 -0.04 1.90 1.56 2aw4T1 ARG 76 HB3 -0.03 0.08 0.10 -0.04 1.80 1.91 2aw4T1 ARG 76 HG2 -0.03 -0.23 0.17 -0.04 1.67 1.54 2aw4T1 ARG 76 HG3 -0.03 0.16 0.16 -0.04 1.67 1.92 2aw4T1 ARG 76 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 2aw4T1 ARG 76 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.14 2aw4T1 ARG 77 H -0.05 0.13 0.16 -0.55 8.46 8.15 2aw4T1 ARG 77 HA -0.09 -0.30 0.67 -0.75 4.34 3.86 2aw4T1 ARG 77 HB2 -0.06 0.09 0.15 -0.04 1.90 2.04 2aw4T1 ARG 77 HB3 -0.08 0.12 0.07 -0.04 1.80 1.88 2aw4T1 ARG 77 HG2 -0.15 -0.59 0.27 -0.04 1.67 1.16 2aw4T1 ARG 77 HG3 -0.09 0.19 -0.16 -0.04 1.67 1.56 2aw4T1 ARG 77 HD2 -0.07 0.09 0.02 -0.04 3.22 3.22 2aw4T1 ARG 77 HD3 -0.08 -0.06 0.00 -0.04 3.22 3.05 2aw4T1 SER 78 H -0.19 -0.21 0.30 -0.55 8.46 7.81 2aw4T1 SER 78 HA -0.13 0.23 0.82 -0.75 4.49 4.65 2aw4T1 SER 78 HB2 -0.54 -0.05 0.07 -0.04 3.95 3.39 2aw4T1 SER 78 HB3 -0.25 0.11 0.07 -0.04 3.93 3.82 2aw4T1 ASP 79 H -0.34 -0.52 0.31 -0.55 8.40 7.31 2aw4T1 ASP 79 HA -0.19 0.01 0.61 -0.75 4.63 4.31 2aw4T1 ASP 79 HB2 -0.04 -0.02 0.13 -0.04 2.71 2.73 2aw4T1 ASP 79 HB3 -0.08 -0.07 -0.36 -0.04 2.70 2.15 2aw4T1 TRP 80 H 0.10 0.35 0.30 -0.55 7.97 8.18 2aw4T1 TRP 80 HA 0.00 0.14 0.71 -0.75 4.62 4.72 2aw4T1 TRP 80 HB2 0.01 0.12 0.08 -0.04 3.23 3.41 2aw4T1 TRP 80 HB3 -0.00 -0.41 0.18 -0.04 3.23 2.96 2aw4T1 TRP 80 HD1 0.01 0.10 0.17 -0.04 7.22 7.46 2aw4T1 TRP 80 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.12 2aw4T1 TRP 80 HE3 0.04 -0.03 -0.14 -0.04 7.59 7.42 2aw4T1 TRP 80 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.36 2aw4T1 TRP 80 HZ3 0.05 -0.03 -0.10 -0.04 7.13 7.01 2aw4T1 TRP 80 HH2 0.02 -0.00 -0.06 -0.04 7.19 7.10 2aw4T1 LYS 81 H 0.22 0.04 -0.04 -0.55 8.42 8.09 2aw4T1 LYS 81 HA 0.09 -0.05 0.43 -0.75 4.32 4.03 2aw4T1 LYS 81 HB2 0.07 0.11 0.23 -0.04 1.87 2.24 2aw4T1 LYS 81 HB3 0.05 0.35 -0.20 -0.04 1.79 1.94 2aw4T1 LYS 81 HG2 0.00 -0.05 -0.18 -0.04 1.46 1.19 2aw4T1 LYS 81 HG3 0.03 0.20 0.17 -0.04 1.46 1.82 2aw4T1 LYS 81 HD2 0.03 0.20 0.11 -0.04 1.69 2.00 2aw4T1 LYS 81 HD3 0.02 0.18 -0.11 -0.04 1.68 1.73 2aw4T1 LYS 81 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.85 2aw4T1 LYS 81 HE3 0.03 0.09 0.07 -0.04 2.99 3.14 2aw4T1 LYS 82 H 0.02 -0.07 -0.11 -0.55 8.42 7.70 2aw4T1 LYS 82 HA -0.26 0.29 0.49 -0.75 4.32 4.08 2aw4T1 LYS 82 HB2 -0.09 -0.03 0.01 -0.04 1.87 1.73 2aw4T1 LYS 82 HB3 -0.07 -0.12 -0.06 -0.04 1.79 1.50 2aw4T1 LYS 82 HG2 -0.53 -0.08 0.03 -0.04 1.46 0.85 2aw4T1 LYS 82 HG3 -0.62 0.10 0.00 -0.04 1.46 0.89 2aw4T1 LYS 82 HD2 -0.12 0.01 -0.04 -0.04 1.69 1.51 2aw4T1 LYS 82 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.47 2aw4T1 LYS 82 HE2 -1.02 0.01 -0.03 -0.04 2.99 1.91 2aw4T1 LYS 82 HE3 -0.45 -0.01 -0.04 -0.04 2.99 2.46 2aw4T1 ALA 83 H -0.31 0.23 0.13 -0.55 8.40 7.89 2aw4T1 ALA 83 HA -0.01 -0.30 0.62 -0.75 4.34 3.89 2aw4T1 ALA 83 HB3 -0.07 0.10 0.02 -0.04 1.41 1.42 2aw4T1 TYR 84 H 0.23 -0.11 0.16 -0.55 8.29 8.02 2aw4T1 TYR 84 HA -0.07 0.53 0.62 -0.75 4.56 4.89 2aw4T1 TYR 84 HB2 -0.03 -0.20 0.18 -0.04 3.06 2.96 2aw4T1 TYR 84 HB3 -0.04 0.08 0.01 -0.04 2.98 3.00 2aw4T1 TYR 84 HD2 -0.03 -0.05 0.06 -0.04 7.15 7.09 2aw4T1 TYR 84 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 2aw4T1 VAL 85 H 0.11 -0.19 0.03 -0.55 8.24 7.63 2aw4T1 VAL 85 HA 0.01 0.11 0.65 -0.75 4.13 4.16 2aw4T1 VAL 85 HB -0.03 0.04 -0.04 -0.04 2.12 2.05 2aw4T1 VAL 85 HG13 -0.04 0.01 -0.60 -0.04 0.97 0.30 2aw4T1 VAL 85 HG23 -0.08 0.10 -0.15 -0.04 0.95 0.77 2aw4T1 THR 86 H 0.00 0.54 0.32 -0.55 8.28 8.59 2aw4T1 THR 86 HA 0.00 0.19 0.82 -0.75 4.39 4.65 2aw4T1 THR 86 HB -0.00 0.05 0.05 -0.04 4.32 4.37 2aw4T1 THR 86 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2aw4T1 LEU 87 H -0.01 0.31 0.15 -0.55 8.37 8.28 2aw4T1 LEU 87 HA -0.02 0.15 1.11 -0.75 4.35 4.85 2aw4T1 LEU 87 HB2 -0.01 0.09 0.21 -0.04 1.64 1.88 2aw4T1 LEU 87 HB3 -0.01 0.00 0.04 -0.04 1.64 1.63 2aw4T1 LEU 87 HG -0.04 -0.01 -0.17 -0.04 1.64 1.38 2aw4T1 LEU 87 HD13 -0.05 0.00 -0.37 -0.04 0.93 0.47 2aw4T1 LEU 87 HD23 -0.06 -0.04 -0.43 -0.04 0.89 0.33 2aw4T1 LYS 88 H -0.00 0.26 0.22 -0.55 8.42 8.35 2aw4T1 LYS 88 HA -0.00 0.06 0.45 -0.75 4.32 4.07 2aw4T1 LYS 88 HB2 0.00 0.33 -0.23 -0.04 1.87 1.93 2aw4T1 LYS 88 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 2aw4T1 LYS 88 HG2 0.00 -0.42 0.26 -0.04 1.46 1.25 2aw4T1 LYS 88 HG3 0.00 0.11 0.13 -0.04 1.46 1.66 2aw4T1 LYS 88 HD2 0.00 0.11 0.00 -0.04 1.69 1.77 2aw4T1 LYS 88 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 2aw4T1 LYS 88 HE2 0.00 0.05 0.05 -0.04 2.99 3.05 2aw4T1 LYS 88 HE3 0.01 0.07 0.02 -0.04 2.99 3.04 2aw4T1 GLU 89 H 0.00 -0.01 0.20 -0.55 8.60 8.24 2aw4T1 GLU 89 HA 0.00 0.29 1.03 -0.75 4.29 4.87 2aw4T1 GLU 89 HB2 0.00 -0.09 0.13 -0.04 2.09 2.09 2aw4T1 GLU 89 HB3 0.00 0.09 0.16 -0.04 1.99 2.20 2aw4T1 GLU 89 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2aw4T1 GLU 89 HG3 0.00 0.31 -0.27 -0.04 2.34 2.34 2aw4T1 GLY 90 H 0.01 0.07 0.19 -0.55 8.43 8.15 2aw4T1 GLY 90 HA2 0.01 0.07 0.35 -0.51 4.01 3.92 2aw4T1 GLY 90 HA3 0.01 0.03 0.38 -0.51 4.01 3.91 2aw4T1 GLN 91 H 0.01 0.04 -0.94 -0.55 8.47 7.04 2aw4T1 GLN 91 HA 0.02 0.11 0.92 -0.75 4.36 4.65 2aw4T1 GLN 91 HB2 0.02 0.16 0.01 -0.04 2.15 2.31 2aw4T1 GLN 91 HB3 0.02 0.01 -0.09 -0.04 2.02 1.92 2aw4T1 GLN 91 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.31 2aw4T1 GLN 91 HG3 0.01 -0.14 -0.01 -0.04 2.39 2.21 2aw4T1 GLN 91 HE21 0.03 0.03 -0.09 -0.04 6.97 6.89 2aw4T1 GLN 91 HE22 0.02 0.18 -0.30 -0.04 7.69 7.55 2aw4T1 ASN 92 H 0.02 0.07 0.06 -0.55 8.53 8.13 2aw4T1 ASN 92 HA 0.01 0.18 0.62 -0.75 4.76 4.82 2aw4T1 ASN 92 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 2aw4T1 ASN 92 HB3 0.01 -0.19 0.22 -0.04 2.79 2.80 2aw4T1 ASN 92 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 2aw4T1 ASN 92 HD22 0.01 -0.05 0.05 -0.04 7.74 7.71 2aw4T1 LEU 93 H 0.01 0.09 0.13 -0.55 8.37 8.06 2aw4T1 LEU 93 HA 0.04 0.12 0.34 -0.75 4.35 4.09 2aw4T1 LEU 93 HB2 0.01 0.00 0.05 -0.04 1.64 1.65 2aw4T1 LEU 93 HB3 0.03 0.01 0.01 -0.04 1.64 1.64 2aw4T1 LEU 93 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 2aw4T1 LEU 93 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2aw4T1 LEU 93 HD23 0.01 -0.03 0.10 -0.04 0.89 0.93 2aw4T1 ASP 94 H 0.02 -0.12 -0.33 -0.55 8.40 7.42 2aw4T1 ASP 94 HA 0.04 -0.05 0.22 -0.75 4.63 4.09 2aw4T1 ASP 94 HB2 0.07 0.27 -0.42 -0.04 2.71 2.59 2aw4T1 ASP 94 HB3 0.10 -0.20 0.19 -0.04 2.70 2.74 2aw4T1 PHE 95 H 0.20 0.08 0.12 -0.55 8.34 8.20 2aw4T1 PHE 95 HA 0.00 -0.02 0.43 -0.75 4.62 4.29 2aw4T1 PHE 95 HB2 0.00 -0.05 0.18 -0.04 3.15 3.24 2aw4T1 PHE 95 HB3 0.00 0.04 0.18 -0.04 3.06 3.24 2aw4T1 PHE 95 HD2 -0.00 -0.00 -0.10 -0.04 7.28 7.13 2aw4T1 PHE 95 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 2aw4T1 PHE 95 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 2aw4T1 VAL 96 H -0.21 0.26 0.35 -0.55 8.24 8.09 2aw4T1 VAL 96 HA 0.06 0.05 0.42 -0.75 4.13 3.91 2aw4T1 VAL 96 HB 0.07 0.32 -0.31 -0.04 2.12 2.15 2aw4T1 VAL 96 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.66 2aw4T1 VAL 96 HG23 0.05 -0.13 0.08 -0.04 0.95 0.89 2aw4T1 GLY 97 H 0.00 0.20 0.06 -0.55 8.43 8.15 2aw4T1 GLY 97 HA2 -0.05 0.17 0.99 -0.51 4.01 4.60 2aw4T1 GLY 97 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 2aw4T1 GLY 98 H -0.03 0.15 0.05 -0.55 8.43 8.05 2aw4T1 GLY 98 HA2 0.01 0.03 0.47 -0.51 4.01 4.01 2aw4T1 GLY 98 HA3 -0.00 0.03 0.30 -0.51 4.01 3.83 2aw4T1 ALA 99 H 0.01 0.02 0.10 -0.55 8.40 7.98 2aw4T1 ALA 99 HA -0.01 0.12 0.22 -0.75 4.34 3.92 2aw4T1 ALA 99 HB3 -0.00 0.09 -0.04 -0.04 1.41 1.42